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 2ofw_1_F DATA FIRST_RESID 24 DATA SEQUENCE RATNVTYQAH HVSRNKRGQV VGTRGGFRGC TIWLTGLSGA GKTTVSMALE DATA SEQUENCE EYLVCHGIPC YTLDGDNIRQ GLNKNLGFSP EDREENVRRI AEVAKLFADA DATA SEQUENCE GLVCITSFIS PYTQDRNNAR QIHEGASLPF FEVFVDAPLH VCEQRDVKGL DATA SEQUENCE YKKARAGEIK GFTGIDSEYE KPEAPELVLK TDSCDVNDCV QQVVELLNER DATA SEQUENCE DILP 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 24 R HA 0.000 nan 4.340 nan 0.000 0.208 24 R C 0.000 176.298 176.300 -0.003 0.000 0.893 24 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 24 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 25 A N 2.137 124.955 122.820 -0.003 0.000 2.444 25 A HA 0.560 4.877 4.320 -0.005 0.000 0.273 25 A C 0.625 178.207 177.584 -0.002 0.000 1.136 25 A CA 0.781 52.818 52.037 -0.001 0.000 0.799 25 A CB -0.311 18.690 19.000 0.001 0.000 1.081 25 A HN 1.138 nan 8.150 nan 0.000 0.509 26 T N 0.309 114.861 114.554 -0.003 0.000 2.908 26 T HA 0.505 4.852 4.350 -0.005 0.000 0.290 26 T C 0.122 174.821 174.700 -0.003 0.000 1.034 26 T CA -0.874 61.224 62.100 -0.003 0.000 1.010 26 T CB 0.983 69.848 68.868 -0.004 0.000 1.068 26 T HN 0.681 nan 8.240 nan 0.000 0.481 27 N N -0.304 118.395 118.700 -0.003 0.000 2.716 27 N HA -0.127 4.610 4.740 -0.005 0.000 0.250 27 N C -0.719 174.789 175.510 -0.003 0.000 1.033 27 N CA 0.396 53.444 53.050 -0.003 0.000 0.727 27 N CB -1.203 37.281 38.487 -0.005 0.000 0.950 27 N HN 0.585 nan 8.380 nan 0.000 0.541 28 V N 0.671 120.585 119.914 0.001 0.000 2.483 28 V HA 0.544 4.661 4.120 -0.005 0.000 0.295 28 V C 0.580 176.682 176.094 0.013 0.000 1.035 28 V CA -0.385 61.917 62.300 0.003 0.000 0.896 28 V CB 2.134 33.961 31.823 0.006 0.000 0.986 28 V HN 0.361 nan 8.190 nan 0.000 0.447 29 T N 1.754 116.314 114.554 0.010 0.000 2.861 29 T HA 0.536 4.883 4.350 -0.005 0.000 0.287 29 T C -0.790 173.931 174.700 0.035 0.000 1.003 29 T CA -0.607 61.510 62.100 0.028 0.000 0.977 29 T CB 1.186 70.060 68.868 0.010 0.000 0.996 29 T HN 0.425 nan 8.240 nan 0.000 0.448 30 Y N 2.402 122.678 120.300 -0.039 0.000 2.480 30 Y HA 0.299 4.845 4.550 -0.007 0.000 0.338 30 Y C 0.207 176.069 175.900 -0.065 0.000 1.220 30 Y CA 0.120 58.189 58.100 -0.052 0.000 1.430 30 Y CB 0.627 39.061 38.460 -0.043 0.000 1.311 30 Y HN 0.557 nan 8.280 nan 0.000 0.575 31 Q N 4.888 124.087 119.800 -1.002 0.000 2.309 31 Q HA 0.515 4.852 4.340 -0.005 0.000 0.270 31 Q C -0.787 174.574 176.000 -1.065 0.000 1.023 31 Q CA -0.734 54.622 55.803 -0.745 0.000 0.758 31 Q CB 1.793 30.236 28.738 -0.492 0.000 1.247 31 Q HN 0.856 nan 8.270 nan 0.000 0.455 32 A N 3.283 125.793 122.820 -0.517 0.000 2.351 32 A HA 0.327 4.644 4.320 -0.005 0.000 0.257 32 A C -0.140 177.275 177.584 -0.282 0.000 1.087 32 A CA -0.243 51.673 52.037 -0.203 0.000 0.798 32 A CB 0.269 19.343 19.000 0.122 0.000 1.033 32 A HN 0.630 nan 8.150 nan 0.000 0.488 33 H N 0.774 119.794 119.070 -0.082 0.000 2.629 33 H HA 0.116 4.669 4.556 -0.004 0.000 0.357 33 H C 0.337 175.650 175.328 -0.025 0.000 1.121 33 H CA -0.052 55.913 56.048 -0.137 0.000 1.406 33 H CB 0.754 30.479 29.762 -0.061 0.000 1.456 33 H HN 0.781 nan 8.280 nan 0.000 0.579 34 H N 0.825 119.955 119.070 0.101 0.000 2.529 34 H HA 0.069 4.622 4.556 -0.005 0.000 0.277 34 H C 0.399 175.757 175.328 0.049 0.000 0.999 34 H CA 0.266 56.345 56.048 0.052 0.000 1.256 34 H CB 0.341 30.120 29.762 0.027 0.000 1.402 34 H HN 0.129 nan 8.280 nan 0.000 0.566 35 V N 1.687 121.698 119.914 0.160 0.000 2.547 35 V HA 0.271 4.388 4.120 -0.005 0.000 0.299 35 V C 0.535 176.651 176.094 0.036 0.000 1.040 35 V CA -0.892 61.457 62.300 0.081 0.000 0.913 35 V CB 1.913 33.767 31.823 0.051 0.000 0.992 35 V HN 0.318 nan 8.190 nan 0.000 0.449 36 S N 4.411 120.116 115.700 0.008 0.000 2.672 36 S HA 0.436 4.903 4.470 -0.005 0.000 0.276 36 S C 0.916 175.458 174.600 -0.096 0.000 1.207 36 S CA -0.622 57.552 58.200 -0.044 0.000 1.002 36 S CB 1.341 64.519 63.200 -0.038 0.000 0.998 36 S HN 0.606 nan 8.310 nan 0.000 0.542 37 R N 0.842 121.206 120.500 -0.227 0.000 2.091 37 R HA -0.099 4.238 4.340 -0.005 0.000 0.238 37 R C 1.912 178.086 176.300 -0.210 0.000 1.136 37 R CA 1.728 57.554 56.100 -0.457 0.000 0.959 37 R CB -0.578 29.048 30.300 -1.122 0.000 0.856 37 R HN 0.646 nan 8.270 nan 0.000 0.437 38 N N 0.706 119.329 118.700 -0.130 0.000 2.069 38 N HA -0.199 4.538 4.740 -0.005 0.000 0.191 38 N C 2.062 177.608 175.510 0.060 0.000 1.031 38 N CA 2.182 55.238 53.050 0.011 0.000 0.852 38 N CB -0.311 38.176 38.487 0.001 0.000 1.018 38 N HN 0.344 nan 8.380 nan 0.000 0.423 39 K N 2.037 122.457 120.400 0.032 0.000 2.217 39 K HA -0.019 4.298 4.320 -0.005 0.000 0.202 39 K C 2.098 178.739 176.600 0.068 0.000 1.051 39 K CA 0.877 57.192 56.287 0.046 0.000 0.952 39 K CB -0.470 32.049 32.500 0.032 0.000 0.736 39 K HN 0.325 nan 8.250 nan 0.000 0.453 40 R N -0.681 119.872 120.500 0.088 0.000 2.062 40 R HA -0.043 4.294 4.340 -0.005 0.000 0.231 40 R C 2.809 179.209 176.300 0.166 0.000 1.136 40 R CA 1.366 57.543 56.100 0.129 0.000 0.948 40 R CB -0.660 29.747 30.300 0.179 0.000 0.845 40 R HN 0.459 nan 8.270 nan 0.000 0.430 41 G N 0.885 109.837 108.800 0.254 0.000 2.422 41 G HA2 -0.286 3.671 3.960 -0.005 0.000 0.218 41 G HA3 -0.286 3.671 3.960 -0.005 0.000 0.218 41 G C 1.300 176.273 174.900 0.122 0.000 1.140 41 G CA 0.096 45.321 45.100 0.208 0.000 0.775 41 G HN 0.343 nan 8.290 nan 0.000 0.545 42 Q N -0.329 119.536 119.800 0.108 0.000 2.541 42 Q HA 0.083 4.420 4.340 -0.005 0.000 0.215 42 Q C 1.598 177.634 176.000 0.060 0.000 0.977 42 Q CA 0.556 56.403 55.803 0.073 0.000 0.934 42 Q CB 0.106 28.881 28.738 0.062 0.000 0.988 42 Q HN 0.386 nan 8.270 nan 0.000 0.521 43 V N -1.868 118.086 119.914 0.065 0.000 3.305 43 V HA -0.049 4.068 4.120 -0.005 0.000 0.247 43 V C 1.434 177.558 176.094 0.050 0.000 1.426 43 V CA 0.548 62.880 62.300 0.052 0.000 1.162 43 V CB 0.944 32.797 31.823 0.049 0.000 0.961 43 V HN 0.204 nan 8.190 nan 0.000 0.449 44 V N 0.693 120.643 119.914 0.060 0.000 2.261 44 V HA 0.086 4.203 4.120 -0.005 0.000 0.246 44 V C 1.304 177.425 176.094 0.044 0.000 1.047 44 V CA 2.504 64.836 62.300 0.053 0.000 1.015 44 V CB -0.015 31.842 31.823 0.057 0.000 0.642 44 V HN 0.541 nan 8.190 nan 0.000 0.446 45 G N -1.809 107.015 108.800 0.040 0.000 3.212 45 G HA2 0.397 4.354 3.960 -0.005 0.000 0.188 45 G HA3 0.397 4.354 3.960 -0.005 0.000 0.188 45 G C 0.709 175.628 174.900 0.031 0.000 1.254 45 G CA 0.733 45.853 45.100 0.034 0.000 0.957 45 G HN 0.387 nan 8.290 nan 0.000 0.596 46 T N -3.140 111.430 114.554 0.027 0.000 3.018 46 T HA 0.334 4.681 4.350 -0.005 0.000 0.246 46 T C 1.415 176.131 174.700 0.026 0.000 1.026 46 T CA 0.952 63.066 62.100 0.023 0.000 1.081 46 T CB -0.209 68.668 68.868 0.015 0.000 0.970 46 T HN 0.740 nan 8.240 nan 0.000 0.475 47 R N 1.949 122.465 120.500 0.028 0.000 2.351 47 R HA 0.677 5.014 4.340 -0.005 0.000 0.318 47 R C 0.882 177.205 176.300 0.038 0.000 1.055 47 R CA -0.029 56.090 56.100 0.031 0.000 0.968 47 R CB -1.039 29.281 30.300 0.033 0.000 0.974 47 R HN 0.642 nan 8.270 nan 0.000 0.439 48 G N 0.170 108.995 108.800 0.042 0.000 2.684 48 G HA2 0.574 4.531 3.960 -0.005 0.000 0.255 48 G HA3 0.574 4.531 3.960 -0.005 0.000 0.255 48 G C 0.775 175.714 174.900 0.065 0.000 1.219 48 G CA 0.359 45.491 45.100 0.053 0.000 0.901 48 G HN 1.969 nan 8.290 nan 0.000 0.548 49 G N -1.844 107.009 108.800 0.089 0.000 2.721 49 G HA2 0.144 4.101 3.960 -0.005 0.000 0.686 49 G HA3 0.144 4.101 3.960 -0.005 0.000 0.686 49 G C -0.433 174.562 174.900 0.158 0.000 1.236 49 G CA -0.239 44.934 45.100 0.121 0.000 0.786 49 G HN 1.184 nan 8.290 nan 0.000 0.616 50 F N 2.526 122.506 119.950 0.050 0.000 2.506 50 F HA 0.563 5.087 4.527 -0.005 0.000 0.371 50 F C 1.686 177.529 175.800 0.073 0.000 1.078 50 F CA -0.407 57.627 58.000 0.057 0.000 1.195 50 F CB 0.664 39.695 39.000 0.052 0.000 1.099 50 F HN 0.435 nan 8.300 nan 0.000 0.548 51 R N 3.714 123.909 120.500 -0.507 0.000 2.543 51 R HA 0.206 4.544 4.340 -0.005 0.000 0.323 51 R C 0.703 176.711 176.300 -0.486 0.000 1.002 51 R CA -0.120 55.780 56.100 -0.334 0.000 1.106 51 R CB 0.515 30.724 30.300 -0.151 0.000 1.280 51 R HN 0.791 nan 8.270 nan 0.000 0.549 52 G N 1.436 109.523 108.800 -1.188 0.000 2.305 52 G HA2 0.206 4.163 3.960 -0.005 0.000 0.243 52 G HA3 0.206 4.163 3.960 -0.005 0.000 0.243 52 G C 0.265 175.104 174.900 -0.100 0.000 1.288 52 G CA 0.102 44.837 45.100 -0.608 0.000 0.901 52 G HN 0.443 nan 8.290 nan 0.000 0.516 53 C N -0.520 118.811 119.300 0.051 0.000 3.284 53 C HA 0.864 5.321 4.460 -0.005 0.000 0.348 53 C C -0.301 174.770 174.990 0.134 0.000 1.448 53 C CA -0.966 58.131 59.018 0.132 0.000 1.223 53 C CB 1.392 29.250 27.740 0.198 0.000 1.588 53 C HN 0.776 nan 8.230 nan 0.000 0.451 54 T N 1.409 115.984 114.554 0.035 0.000 2.881 54 T HA 0.625 4.972 4.350 -0.005 0.000 0.291 54 T C -0.980 173.613 174.700 -0.178 0.000 0.990 54 T CA 0.026 62.092 62.100 -0.057 0.000 0.976 54 T CB 0.899 69.691 68.868 -0.127 0.000 0.970 54 T HN 0.559 nan 8.240 nan 0.000 0.438 55 I N 3.469 124.009 120.570 -0.050 0.000 2.307 55 I HA 0.299 4.466 4.170 -0.005 0.000 0.289 55 I C -0.503 175.564 176.117 -0.082 0.000 1.021 55 I CA -0.517 60.773 61.300 -0.018 0.000 1.224 55 I CB 0.712 38.725 38.000 0.021 0.000 1.376 55 I HN 0.560 nan 8.210 nan 0.000 0.470 56 W N 8.792 129.881 121.300 -0.351 0.000 2.278 56 W HA 0.467 5.125 4.660 -0.005 0.000 0.317 56 W C -1.458 175.024 176.519 -0.061 0.000 1.030 56 W CA -0.786 56.401 57.345 -0.264 0.000 1.334 56 W CB 0.964 30.143 29.460 -0.467 0.000 1.215 56 W HN 0.300 nan 8.180 nan 0.000 0.405 57 L N 5.467 126.601 121.223 -0.149 0.000 2.334 57 L HA 0.547 4.884 4.340 -0.005 0.000 0.277 57 L C 0.570 177.460 176.870 0.033 0.000 1.075 57 L CA -0.198 54.638 54.840 -0.007 0.000 0.804 57 L CB 1.527 43.553 42.059 -0.055 0.000 1.174 57 L HN 0.252 nan 8.230 nan 0.000 0.438 58 T N 0.895 115.599 114.554 0.250 0.000 2.923 58 T HA 0.814 5.161 4.350 -0.005 0.000 0.311 58 T C -0.595 174.323 174.700 0.364 0.000 1.183 58 T CA 0.126 62.450 62.100 0.373 0.000 1.020 58 T CB 1.905 71.110 68.868 0.563 0.000 1.165 58 T HN 1.058 nan 8.240 nan 0.000 0.482 59 G N 2.006 110.932 108.800 0.211 0.000 2.356 59 G HA2 0.313 4.270 3.960 -0.005 0.000 0.300 59 G HA3 0.313 4.270 3.960 -0.005 0.000 0.300 59 G C -1.486 173.208 174.900 -0.344 0.000 1.331 59 G CA -0.868 44.105 45.100 -0.212 0.000 0.905 59 G HN 0.899 nan 8.290 nan 0.000 0.587 60 L N 0.613 121.585 121.223 -0.418 0.000 2.483 60 L HA 0.361 4.698 4.340 -0.005 0.000 0.275 60 L C 1.548 178.377 176.870 -0.068 0.000 1.220 60 L CA -0.070 54.640 54.840 -0.217 0.000 0.833 60 L CB 0.841 42.836 42.059 -0.107 0.000 1.102 60 L HN 0.582 nan 8.230 nan 0.000 0.490 61 S N 0.934 116.626 115.700 -0.013 0.000 2.515 61 S HA 0.323 4.790 4.470 -0.005 0.000 0.285 61 S C 0.871 175.587 174.600 0.193 0.000 1.265 61 S CA 0.534 58.765 58.200 0.051 0.000 1.079 61 S CB -0.171 63.035 63.200 0.009 0.000 0.877 61 S HN 0.955 nan 8.310 nan 0.000 0.493 62 G N 3.234 112.091 108.800 0.095 0.000 2.179 62 G HA2 -0.188 3.770 3.960 -0.005 0.000 0.220 62 G HA3 -0.188 3.770 3.960 -0.005 0.000 0.220 62 G C 0.848 175.743 174.900 -0.009 0.000 0.990 62 G CA 0.164 45.309 45.100 0.074 0.000 0.646 62 G HN 1.214 nan 8.290 nan 0.000 0.517 63 A N -0.073 122.723 122.820 -0.040 0.000 1.968 63 A HA 0.530 4.847 4.320 -0.005 0.000 0.217 63 A C 2.462 179.992 177.584 -0.089 0.000 1.169 63 A CA 2.414 54.396 52.037 -0.092 0.000 0.638 63 A CB -0.323 18.603 19.000 -0.125 0.000 0.812 63 A HN 2.441 nan 8.150 nan 0.000 0.446 64 G N -1.201 107.558 108.800 -0.068 0.000 2.147 64 G HA2 -0.147 3.810 3.960 -0.005 0.000 0.128 64 G HA3 -0.147 3.810 3.960 -0.005 0.000 0.128 64 G C 0.678 175.537 174.900 -0.067 0.000 1.026 64 G CA 0.435 45.495 45.100 -0.067 0.000 0.693 64 G HN 0.388 nan 8.290 nan 0.000 0.499 65 K N -0.246 120.116 120.400 -0.064 0.000 2.032 65 K HA -0.090 4.227 4.320 -0.005 0.000 0.209 65 K C 2.497 179.052 176.600 -0.076 0.000 1.048 65 K CA 2.014 58.262 56.287 -0.065 0.000 0.927 65 K CB -0.219 32.245 32.500 -0.060 0.000 0.712 65 K HN 0.329 nan 8.250 nan 0.000 0.441 66 T N 0.516 115.024 114.554 -0.077 0.000 2.851 66 T HA -0.072 4.275 4.350 -0.005 0.000 0.262 66 T C 1.923 176.578 174.700 -0.075 0.000 1.043 66 T CA 1.501 63.551 62.100 -0.084 0.000 1.140 66 T CB -0.283 68.536 68.868 -0.082 0.000 0.872 66 T HN 0.261 nan 8.240 nan 0.000 0.446 67 T N 2.182 116.697 114.554 -0.064 0.000 2.665 67 T HA -0.111 4.236 4.350 -0.005 0.000 0.268 67 T C 2.167 176.830 174.700 -0.062 0.000 1.035 67 T CA 1.174 63.239 62.100 -0.058 0.000 1.151 67 T CB -0.605 68.232 68.868 -0.053 0.000 0.862 67 T HN 0.164 nan 8.240 nan 0.000 0.438 68 V N 1.186 121.059 119.914 -0.068 0.000 2.307 68 V HA -0.152 3.965 4.120 -0.005 0.000 0.245 68 V C 2.721 178.769 176.094 -0.077 0.000 1.045 68 V CA 1.638 63.894 62.300 -0.074 0.000 1.024 68 V CB -0.928 30.849 31.823 -0.076 0.000 0.651 68 V HN 0.416 nan 8.190 nan 0.000 0.449 69 S N -0.018 115.632 115.700 -0.083 0.000 2.377 69 S HA -0.287 4.180 4.470 -0.005 0.000 0.224 69 S C 2.037 176.583 174.600 -0.090 0.000 1.042 69 S CA 2.096 60.240 58.200 -0.094 0.000 1.086 69 S CB -0.430 62.704 63.200 -0.109 0.000 0.995 69 S HN 0.371 nan 8.310 nan 0.000 0.428 70 M N 1.077 120.625 119.600 -0.087 0.000 2.117 70 M HA 0.007 4.484 4.480 -0.005 0.000 0.262 70 M C 2.420 178.689 176.300 -0.050 0.000 1.065 70 M CA 1.437 56.689 55.300 -0.080 0.000 1.114 70 M CB -1.877 30.678 32.600 -0.075 0.000 1.361 70 M HN 0.391 nan 8.290 nan 0.000 0.408 71 A N -0.280 122.516 122.820 -0.040 0.000 1.930 71 A HA -0.115 4.202 4.320 -0.005 0.000 0.217 71 A C 2.228 179.818 177.584 0.010 0.000 1.175 71 A CA 1.189 53.218 52.037 -0.012 0.000 0.627 71 A CB -0.826 18.163 19.000 -0.020 0.000 0.815 71 A HN 0.418 nan 8.150 nan 0.000 0.443 72 L N 0.149 121.356 121.223 -0.027 0.000 2.056 72 L HA -0.123 4.214 4.340 -0.005 0.000 0.207 72 L C 2.223 179.106 176.870 0.022 0.000 1.078 72 L CA 2.615 57.439 54.840 -0.027 0.000 0.749 72 L CB -0.622 41.390 42.059 -0.077 0.000 0.901 72 L HN 0.596 nan 8.230 nan 0.000 0.433 73 E N -0.536 119.655 120.200 -0.015 0.000 2.051 73 E HA -0.320 4.027 4.350 -0.005 0.000 0.192 73 E C 2.109 178.721 176.600 0.020 0.000 0.991 73 E CA 1.489 57.880 56.400 -0.016 0.000 0.799 73 E CB -0.135 29.518 29.700 -0.079 0.000 0.748 73 E HN 0.679 nan 8.360 nan 0.000 0.449 74 E N -0.534 119.679 120.200 0.021 0.000 2.058 74 E HA -0.264 4.083 4.350 -0.005 0.000 0.194 74 E C 1.973 178.617 176.600 0.073 0.000 0.997 74 E CA 1.548 57.969 56.400 0.036 0.000 0.801 74 E CB -0.355 29.362 29.700 0.029 0.000 0.746 74 E HN 0.438 nan 8.360 nan 0.000 0.450 75 Y N 0.623 120.910 120.300 -0.022 0.000 2.181 75 Y HA -0.178 4.369 4.550 -0.005 0.000 0.288 75 Y C 1.866 177.755 175.900 -0.018 0.000 1.146 75 Y CA 1.679 59.758 58.100 -0.036 0.000 1.164 75 Y CB -0.013 38.368 38.460 -0.132 0.000 0.982 75 Y HN 0.044 nan 8.280 nan 0.000 0.515 76 L N -1.284 120.049 121.223 0.184 0.000 2.109 76 L HA -0.168 4.170 4.340 -0.005 0.000 0.207 76 L C 2.330 179.237 176.870 0.062 0.000 1.086 76 L CA 0.739 55.657 54.840 0.130 0.000 0.760 76 L CB -0.610 41.519 42.059 0.116 0.000 0.910 76 L HN 0.120 nan 8.230 nan 0.000 0.437 77 V N -0.728 119.215 119.914 0.048 0.000 2.295 77 V HA -0.316 3.801 4.120 -0.005 0.000 0.246 77 V C 2.422 178.523 176.094 0.012 0.000 1.049 77 V CA 1.819 64.139 62.300 0.033 0.000 1.024 77 V CB -0.474 31.367 31.823 0.029 0.000 0.648 77 V HN 0.565 nan 8.190 nan 0.000 0.447 78 C N -0.495 118.807 119.300 0.003 0.000 2.449 78 C HA -0.055 4.402 4.460 -0.005 0.000 0.283 78 C C 1.855 176.772 174.990 -0.123 0.000 1.453 78 C CA 0.455 59.445 59.018 -0.045 0.000 1.779 78 C CB -1.674 26.036 27.740 -0.050 0.000 1.779 78 C HN 0.669 nan 8.230 nan 0.000 0.546 79 H N -0.552 118.379 119.070 -0.232 0.000 2.487 79 H HA 0.337 4.891 4.556 -0.005 0.000 0.290 79 H C 1.615 176.890 175.328 -0.088 0.000 1.081 79 H CA 0.399 56.328 56.048 -0.198 0.000 1.116 79 H CB -0.420 29.164 29.762 -0.296 0.000 1.560 79 H HN 0.329 nan 8.280 nan 0.000 0.548 80 G N 0.864 109.676 108.800 0.020 0.000 2.179 80 G HA2 -0.300 3.657 3.960 -0.005 0.000 0.257 80 G HA3 -0.300 3.657 3.960 -0.005 0.000 0.257 80 G C -0.094 174.828 174.900 0.037 0.000 1.010 80 G CA 0.142 45.253 45.100 0.019 0.000 0.736 80 G HN 0.296 nan 8.290 nan 0.000 0.513 81 I N 2.033 122.633 120.570 0.050 0.000 2.307 81 I HA 0.351 4.518 4.170 -0.005 0.000 0.287 81 I C -1.896 174.251 176.117 0.050 0.000 1.054 81 I CA -2.537 58.792 61.300 0.048 0.000 1.218 81 I CB 1.390 39.423 38.000 0.055 0.000 1.398 81 I HN -0.170 nan 8.210 nan 0.000 0.475 82 P HA 0.020 nan 4.420 nan 0.000 0.260 82 P C -0.665 176.683 177.300 0.080 0.000 1.172 82 P CA -0.007 63.134 63.100 0.069 0.000 0.760 82 P CB 0.248 31.989 31.700 0.068 0.000 0.773 83 C N 2.597 121.958 119.300 0.103 0.000 3.320 83 C HA 0.808 5.265 4.460 -0.005 0.000 0.335 83 C C -1.726 173.358 174.990 0.156 0.000 1.430 83 C CA -0.945 58.134 59.018 0.103 0.000 1.271 83 C CB 1.032 28.803 27.740 0.052 0.000 1.609 83 C HN 0.535 nan 8.230 nan 0.000 0.457 84 Y N -0.593 119.645 120.300 -0.102 0.000 2.521 84 Y HA 0.578 5.125 4.550 -0.005 0.000 0.332 84 Y C -0.490 175.266 175.900 -0.240 0.000 1.121 84 Y CA 0.054 58.036 58.100 -0.196 0.000 1.037 84 Y CB 2.100 40.331 38.460 -0.382 0.000 1.330 84 Y HN 0.958 nan 8.280 nan 0.000 0.452 85 T N 6.738 120.900 114.554 -0.654 0.000 2.749 85 T HA 0.515 4.862 4.350 -0.005 0.000 0.287 85 T C -0.741 173.725 174.700 -0.390 0.000 0.970 85 T CA -0.483 61.368 62.100 -0.414 0.000 0.980 85 T CB 0.193 68.876 68.868 -0.308 0.000 0.924 85 T HN 0.424 nan 8.240 nan 0.000 0.456 86 L N 3.904 125.047 121.223 -0.134 0.000 2.272 86 L HA 0.458 4.795 4.340 -0.005 0.000 0.284 86 L C 0.134 177.066 176.870 0.103 0.000 1.045 86 L CA -0.782 54.088 54.840 0.050 0.000 0.842 86 L CB 0.555 42.702 42.059 0.147 0.000 1.224 86 L HN 0.553 nan 8.230 nan 0.000 0.430 87 D N 1.769 122.150 120.400 -0.030 0.000 2.177 87 D HA 0.335 4.972 4.640 -0.005 0.000 0.247 87 D C 1.284 177.319 176.300 -0.442 0.000 1.063 87 D CA -0.040 53.855 54.000 -0.175 0.000 0.867 87 D CB 2.063 42.764 40.800 -0.165 0.000 1.168 87 D HN 0.455 nan 8.370 nan 0.000 0.445 88 G N 2.884 111.121 108.800 -0.938 0.000 2.513 88 G HA2 -0.352 3.605 3.960 -0.005 0.000 0.219 88 G HA3 -0.352 3.605 3.960 -0.005 0.000 0.219 88 G C 1.102 175.630 174.900 -0.620 0.000 1.160 88 G CA 1.074 45.268 45.100 -1.510 0.000 0.767 88 G HN 0.625 nan 8.290 nan 0.000 0.571 89 D N 0.303 120.504 120.400 -0.332 0.000 2.117 89 D HA -0.068 4.570 4.640 -0.005 0.000 0.198 89 D C 2.454 178.691 176.300 -0.105 0.000 0.982 89 D CA 0.899 54.811 54.000 -0.146 0.000 0.828 89 D CB -0.014 40.732 40.800 -0.091 0.000 0.967 89 D HN 0.135 nan 8.370 nan 0.000 0.464 90 N N 0.459 119.090 118.700 -0.115 0.000 2.058 90 N HA -0.111 4.626 4.740 -0.005 0.000 0.191 90 N C 1.701 177.204 175.510 -0.011 0.000 1.037 90 N CA 0.636 53.656 53.050 -0.050 0.000 0.848 90 N CB -0.244 38.215 38.487 -0.047 0.000 1.021 90 N HN 0.157 nan 8.380 nan 0.000 0.422 91 I N 1.097 121.658 120.570 -0.016 0.000 2.335 91 I HA -0.185 3.982 4.170 -0.005 0.000 0.251 91 I C 1.697 177.846 176.117 0.054 0.000 1.129 91 I CA 1.073 62.420 61.300 0.078 0.000 1.402 91 I CB -0.696 37.448 38.000 0.240 0.000 1.069 91 I HN 0.153 nan 8.210 nan 0.000 0.424 92 R N 0.233 120.728 120.500 -0.009 0.000 2.313 92 R HA 0.000 4.337 4.340 -0.005 0.000 0.199 92 R C 1.488 177.794 176.300 0.011 0.000 0.958 92 R CA 0.166 56.262 56.100 -0.007 0.000 1.047 92 R CB 0.070 30.346 30.300 -0.041 0.000 0.955 92 R HN 0.528 nan 8.270 nan 0.000 0.481 93 Q N -1.150 118.661 119.800 0.018 0.000 2.319 93 Q HA 0.150 4.487 4.340 -0.005 0.000 0.202 93 Q C 0.958 176.979 176.000 0.035 0.000 0.896 93 Q CA 0.246 56.065 55.803 0.026 0.000 0.942 93 Q CB 1.452 30.203 28.738 0.022 0.000 1.083 93 Q HN 0.337 nan 8.270 nan 0.000 0.510 94 G N 0.304 109.131 108.800 0.045 0.000 2.573 94 G HA2 -0.003 3.954 3.960 -0.005 0.000 0.178 94 G HA3 -0.003 3.954 3.960 -0.005 0.000 0.178 94 G C 0.641 175.576 174.900 0.060 0.000 1.706 94 G CA -0.198 44.934 45.100 0.054 0.000 0.760 94 G HN 0.143 nan 8.290 nan 0.000 0.778 95 L N 0.913 122.184 121.223 0.081 0.000 2.079 95 L HA 0.154 4.492 4.340 -0.005 0.000 0.210 95 L C 1.010 177.924 176.870 0.073 0.000 1.081 95 L CA 1.958 56.848 54.840 0.084 0.000 0.752 95 L CB -0.282 41.846 42.059 0.115 0.000 0.896 95 L HN 0.213 nan 8.230 nan 0.000 0.433 96 N N -0.540 118.205 118.700 0.076 0.000 2.275 96 N HA 0.057 4.794 4.740 -0.005 0.000 0.236 96 N C 1.014 176.534 175.510 0.017 0.000 1.154 96 N CA 0.414 53.498 53.050 0.058 0.000 0.866 96 N CB 0.163 38.711 38.487 0.101 0.000 1.093 96 N HN 0.562 nan 8.380 nan 0.000 0.515 97 K N 0.316 120.729 120.400 0.021 0.000 2.362 97 K HA -0.071 4.246 4.320 -0.005 0.000 0.200 97 K C 0.693 177.293 176.600 0.001 0.000 1.046 97 K CA 1.219 57.513 56.287 0.011 0.000 0.952 97 K CB -0.318 32.195 32.500 0.023 0.000 0.753 97 K HN 0.278 nan 8.250 nan 0.000 0.466 98 N N 0.796 119.497 118.700 0.001 0.000 2.295 98 N HA 0.116 4.853 4.740 -0.005 0.000 0.221 98 N C -0.652 174.846 175.510 -0.020 0.000 1.129 98 N CA -0.445 52.604 53.050 -0.002 0.000 0.836 98 N CB 0.160 38.652 38.487 0.008 0.000 1.040 98 N HN 0.071 nan 8.380 nan 0.000 0.494 99 L N 0.401 121.593 121.223 -0.053 0.000 2.365 99 L HA 0.564 4.902 4.340 -0.005 0.000 0.273 99 L C 0.745 177.495 176.870 -0.200 0.000 1.000 99 L CA -1.028 53.753 54.840 -0.098 0.000 0.819 99 L CB 1.971 43.974 42.059 -0.093 0.000 1.284 99 L HN 0.088 nan 8.230 nan 0.000 0.418 100 G N 0.707 109.399 108.800 -0.179 0.000 2.882 100 G HA2 0.357 4.314 3.960 -0.005 0.000 0.164 100 G HA3 0.357 4.314 3.960 -0.005 0.000 0.164 100 G C -0.248 174.368 174.900 -0.474 0.000 1.429 100 G CA -0.053 44.913 45.100 -0.224 0.000 1.059 100 G HN 0.475 nan 8.290 nan 0.000 0.581 101 F N 0.657 120.643 119.950 0.061 0.000 2.815 101 F HA 0.291 4.815 4.527 -0.004 0.000 0.323 101 F C 1.360 177.207 175.800 0.078 0.000 1.151 101 F CA -0.443 57.596 58.000 0.065 0.000 1.191 101 F CB 0.476 39.502 39.000 0.043 0.000 1.069 101 F HN 0.294 nan 8.300 nan 0.000 0.514 102 S N 0.356 116.164 115.700 0.181 0.000 2.573 102 S HA 0.125 4.592 4.470 -0.005 0.000 0.277 102 S C -1.592 173.098 174.600 0.150 0.000 1.346 102 S CA -0.879 57.407 58.200 0.142 0.000 1.034 102 S CB 1.093 64.345 63.200 0.087 0.000 0.879 102 S HN -0.073 nan 8.310 nan 0.000 0.528 103 P HA -0.150 nan 4.420 nan 0.000 0.218 103 P C 0.999 178.304 177.300 0.008 0.000 1.152 103 P CA 1.539 64.714 63.100 0.125 0.000 0.857 103 P CB -0.003 31.709 31.700 0.019 0.000 0.787 104 E N -1.216 118.985 120.200 0.002 0.000 2.158 104 E HA -0.113 4.234 4.350 -0.005 0.000 0.191 104 E C 1.583 178.186 176.600 0.006 0.000 0.982 104 E CA 0.957 57.345 56.400 -0.020 0.000 0.823 104 E CB -0.690 29.001 29.700 -0.016 0.000 0.766 104 E HN 0.258 nan 8.360 nan 0.000 0.468 105 D N -0.168 120.247 120.400 0.024 0.000 2.194 105 D HA -0.009 4.628 4.640 -0.005 0.000 0.204 105 D C 1.705 178.021 176.300 0.025 0.000 0.964 105 D CA 0.577 54.580 54.000 0.006 0.000 0.846 105 D CB 0.027 40.811 40.800 -0.027 0.000 0.962 105 D HN 0.067 nan 8.370 nan 0.000 0.490 106 R N 0.609 121.162 120.500 0.089 0.000 2.075 106 R HA -0.083 4.255 4.340 -0.005 0.000 0.232 106 R C 2.144 178.546 176.300 0.169 0.000 1.126 106 R CA 1.048 57.253 56.100 0.175 0.000 0.963 106 R CB -0.210 30.283 30.300 0.322 0.000 0.858 106 R HN 0.258 nan 8.270 nan 0.000 0.435 107 E N 0.956 121.213 120.200 0.095 0.000 2.070 107 E HA -0.283 4.065 4.350 -0.005 0.000 0.197 107 E C 1.877 178.504 176.600 0.044 0.000 1.004 107 E CA 1.696 58.117 56.400 0.036 0.000 0.805 107 E CB 0.105 29.773 29.700 -0.054 0.000 0.744 107 E HN 0.161 nan 8.360 nan 0.000 0.451 108 E N 0.505 120.727 120.200 0.037 0.000 2.112 108 E HA -0.160 4.187 4.350 -0.005 0.000 0.190 108 E C 1.696 178.334 176.600 0.063 0.000 0.979 108 E CA 1.390 57.811 56.400 0.035 0.000 0.814 108 E CB -0.364 29.347 29.700 0.019 0.000 0.762 108 E HN 0.245 nan 8.360 nan 0.000 0.460 109 N N -0.465 118.286 118.700 0.085 0.000 2.061 109 N HA -0.158 4.579 4.740 -0.005 0.000 0.193 109 N C 1.603 177.204 175.510 0.151 0.000 1.030 109 N CA 2.019 55.154 53.050 0.142 0.000 0.856 109 N CB -0.268 38.319 38.487 0.167 0.000 1.023 109 N HN 0.107 nan 8.380 nan 0.000 0.424 110 V N 0.568 120.576 119.914 0.156 0.000 2.453 110 V HA -0.068 4.049 4.120 -0.005 0.000 0.247 110 V C 2.534 178.695 176.094 0.112 0.000 1.048 110 V CA 1.348 63.740 62.300 0.153 0.000 1.049 110 V CB -0.609 31.374 31.823 0.267 0.000 0.672 110 V HN 0.360 nan 8.190 nan 0.000 0.457 111 R N 0.228 120.771 120.500 0.072 0.000 2.083 111 R HA -0.185 4.153 4.340 -0.005 0.000 0.237 111 R C 2.546 178.878 176.300 0.054 0.000 1.137 111 R CA 1.815 57.940 56.100 0.041 0.000 0.951 111 R CB -0.148 30.163 30.300 0.018 0.000 0.851 111 R HN 0.455 nan 8.270 nan 0.000 0.434 112 R N -0.343 120.194 120.500 0.062 0.000 2.075 112 R HA -0.103 4.234 4.340 -0.005 0.000 0.232 112 R C 2.269 178.622 176.300 0.088 0.000 1.126 112 R CA 1.173 57.316 56.100 0.070 0.000 0.963 112 R CB -0.314 30.032 30.300 0.077 0.000 0.858 112 R HN 0.194 nan 8.270 nan 0.000 0.435 113 I N 0.824 121.429 120.570 0.059 0.000 2.500 113 I HA -0.107 4.060 4.170 -0.005 0.000 0.252 113 I C 2.208 178.437 176.117 0.186 0.000 1.142 113 I CA 0.739 62.058 61.300 0.032 0.000 1.451 113 I CB -0.252 37.539 38.000 -0.349 0.000 1.093 113 I HN 0.103 nan 8.210 nan 0.000 0.430 114 A N 0.126 123.101 122.820 0.258 0.000 1.873 114 A HA -0.232 4.085 4.320 -0.005 0.000 0.218 114 A C 2.212 179.933 177.584 0.228 0.000 1.193 114 A CA 1.905 54.145 52.037 0.338 0.000 0.629 114 A CB -0.649 18.435 19.000 0.140 0.000 0.826 114 A HN 0.438 nan 8.150 nan 0.000 0.447 115 E N -0.244 120.025 120.200 0.115 0.000 2.110 115 E HA -0.111 4.236 4.350 -0.005 0.000 0.193 115 E C 2.234 178.894 176.600 0.099 0.000 0.988 115 E CA 1.304 57.738 56.400 0.058 0.000 0.804 115 E CB -0.578 29.144 29.700 0.038 0.000 0.745 115 E HN 0.431 nan 8.360 nan 0.000 0.458 116 V N 1.798 121.808 119.914 0.160 0.000 2.261 116 V HA -0.253 3.864 4.120 -0.005 0.000 0.246 116 V C 2.524 178.835 176.094 0.362 0.000 1.047 116 V CA 1.884 64.321 62.300 0.228 0.000 1.015 116 V CB -0.948 31.032 31.823 0.261 0.000 0.642 116 V HN 0.250 nan 8.190 nan 0.000 0.446 117 A N -0.429 122.624 122.820 0.389 0.000 1.908 117 A HA -0.276 4.041 4.320 -0.005 0.000 0.218 117 A C 2.357 180.223 177.584 0.471 0.000 1.181 117 A CA 2.135 54.458 52.037 0.475 0.000 0.627 117 A CB -0.573 18.720 19.000 0.488 0.000 0.818 117 A HN 0.406 nan 8.150 nan 0.000 0.445 118 K N -0.048 120.506 120.400 0.257 0.000 2.103 118 K HA -0.127 4.190 4.320 -0.005 0.000 0.207 118 K C 1.865 178.504 176.600 0.065 0.000 1.048 118 K CA 1.594 57.831 56.287 -0.084 0.000 0.930 118 K CB -0.431 31.788 32.500 -0.469 0.000 0.716 118 K HN 0.585 nan 8.250 nan 0.000 0.444 119 L N -0.533 120.739 121.223 0.082 0.000 2.093 119 L HA -0.141 4.196 4.340 -0.005 0.000 0.208 119 L C 2.392 179.263 176.870 0.001 0.000 1.085 119 L CA 0.922 55.771 54.840 0.015 0.000 0.755 119 L CB -0.494 41.534 42.059 -0.052 0.000 0.904 119 L HN 0.024 nan 8.230 nan 0.000 0.435 120 F N 0.498 120.498 119.950 0.083 0.000 2.084 120 F HA -0.168 4.356 4.527 -0.005 0.000 0.296 120 F C 2.681 178.544 175.800 0.104 0.000 1.111 120 F CA 1.400 59.449 58.000 0.082 0.000 1.224 120 F CB -0.669 38.393 39.000 0.103 0.000 0.991 120 F HN -0.022 nan 8.300 nan 0.000 0.471 121 A N -0.382 122.644 122.820 0.343 0.000 1.908 121 A HA -0.296 4.021 4.320 -0.005 0.000 0.218 121 A C 1.872 179.640 177.584 0.307 0.000 1.181 121 A CA 2.259 54.460 52.037 0.274 0.000 0.627 121 A CB -1.144 18.059 19.000 0.339 0.000 0.818 121 A HN 0.405 nan 8.150 nan 0.000 0.445 122 D N -0.369 120.187 120.400 0.260 0.000 2.144 122 D HA -0.024 4.613 4.640 -0.005 0.000 0.199 122 D C 1.935 178.377 176.300 0.236 0.000 0.984 122 D CA 1.439 55.581 54.000 0.238 0.000 0.834 122 D CB -0.183 40.659 40.800 0.069 0.000 0.955 122 D HN 0.362 nan 8.370 nan 0.000 0.465 123 A N -0.869 122.033 122.820 0.137 0.000 2.121 123 A HA 0.299 4.616 4.320 -0.005 0.000 0.218 123 A C 1.937 179.622 177.584 0.168 0.000 1.154 123 A CA 1.510 53.596 52.037 0.082 0.000 0.679 123 A CB -0.463 18.525 19.000 -0.019 0.000 0.795 123 A HN 0.521 nan 8.150 nan 0.000 0.458 124 G N -2.080 106.829 108.800 0.182 0.000 2.148 124 G HA2 -0.150 3.807 3.960 -0.005 0.000 0.203 124 G HA3 -0.150 3.807 3.960 -0.005 0.000 0.203 124 G C -0.004 174.839 174.900 -0.096 0.000 0.993 124 G CA 0.064 45.136 45.100 -0.047 0.000 0.661 124 G HN 0.415 nan 8.290 nan 0.000 0.518 125 L N 0.607 121.856 121.223 0.044 0.000 2.379 125 L HA 0.622 4.959 4.340 -0.005 0.000 0.269 125 L C 0.960 177.870 176.870 0.066 0.000 1.084 125 L CA -1.283 53.611 54.840 0.090 0.000 0.802 125 L CB 1.568 43.771 42.059 0.239 0.000 1.175 125 L HN -0.106 nan 8.230 nan 0.000 0.448 126 V N 1.505 121.451 119.914 0.053 0.000 2.415 126 V HA -0.002 4.115 4.120 -0.005 0.000 0.267 126 V C 0.179 176.314 176.094 0.068 0.000 1.042 126 V CA -0.211 62.123 62.300 0.057 0.000 1.000 126 V CB 0.897 32.742 31.823 0.037 0.000 1.015 126 V HN 0.789 nan 8.190 nan 0.000 0.478 127 C N 8.054 127.405 119.300 0.085 0.000 2.307 127 C HA 0.646 5.103 4.460 -0.005 0.000 0.340 127 C C 0.020 175.008 174.990 -0.003 0.000 1.275 127 C CA -0.697 58.343 59.018 0.036 0.000 1.811 127 C CB -0.952 26.863 27.740 0.124 0.000 2.372 127 C HN 0.775 nan 8.230 nan 0.000 0.531 128 I N 6.214 126.747 120.570 -0.061 0.000 2.362 128 I HA 0.358 4.525 4.170 -0.005 0.000 0.289 128 I C 0.536 176.577 176.117 -0.126 0.000 0.994 128 I CA 0.062 61.309 61.300 -0.089 0.000 1.158 128 I CB 1.804 39.748 38.000 -0.093 0.000 1.315 128 I HN 0.710 nan 8.210 nan 0.000 0.451 129 T N 1.471 115.913 114.554 -0.187 0.000 2.824 129 T HA 0.596 4.944 4.350 -0.005 0.000 0.280 129 T C -0.049 174.494 174.700 -0.261 0.000 0.995 129 T CA -0.754 61.195 62.100 -0.252 0.000 1.009 129 T CB 1.422 69.920 68.868 -0.616 0.000 0.955 129 T HN 0.535 nan 8.240 nan 0.000 0.452 130 S N 2.737 118.404 115.700 -0.056 0.000 2.252 130 S HA 0.576 5.043 4.470 -0.005 0.000 0.187 130 S C -0.941 173.634 174.600 -0.043 0.000 1.587 130 S CA -0.834 57.315 58.200 -0.085 0.000 1.215 130 S CB -0.621 62.512 63.200 -0.111 0.000 1.085 130 S HN 0.668 nan 8.310 nan 0.000 0.466 131 F N 0.770 120.550 119.950 -0.283 0.000 2.532 131 F HA 0.528 5.052 4.527 -0.004 0.000 0.321 131 F C 1.461 177.245 175.800 -0.026 0.000 1.089 131 F CA -1.349 56.567 58.000 -0.141 0.000 0.926 131 F CB 1.288 40.186 39.000 -0.170 0.000 1.168 131 F HN 0.264 nan 8.300 nan 0.000 0.459 132 I N 1.016 121.686 120.570 0.166 0.000 2.151 132 I HA -0.312 3.855 4.170 -0.005 0.000 0.243 132 I C 1.096 177.427 176.117 0.357 0.000 1.080 132 I CA 1.376 62.789 61.300 0.187 0.000 1.339 132 I CB -0.597 37.465 38.000 0.103 0.000 1.039 132 I HN 0.762 nan 8.210 nan 0.000 0.409 133 S N 0.015 115.950 115.700 0.391 0.000 3.292 133 S HA -0.116 4.351 4.470 -0.005 0.000 0.360 133 S C -1.345 173.415 174.600 0.266 0.000 0.930 133 S CA 0.374 58.829 58.200 0.425 0.000 1.317 133 S CB -1.608 62.002 63.200 0.683 0.000 0.920 133 S HN 0.403 nan 8.310 nan 0.000 0.540 134 P HA 0.120 nan 4.420 nan 0.000 0.245 134 P C -0.355 176.615 177.300 -0.550 0.000 1.212 134 P CA 0.600 63.544 63.100 -0.259 0.000 0.774 134 P CB -0.147 31.369 31.700 -0.306 0.000 0.999 135 Y N -0.608 119.650 120.300 -0.070 0.000 2.328 135 Y HA 0.235 4.783 4.550 -0.004 0.000 0.336 135 Y C 1.942 177.777 175.900 -0.109 0.000 0.960 135 Y CA -0.359 57.685 58.100 -0.093 0.000 1.134 135 Y CB 0.976 39.415 38.460 -0.034 0.000 1.166 135 Y HN -0.310 nan 8.280 nan 0.000 0.464 136 T N 0.758 115.311 114.554 -0.002 0.000 2.684 136 T HA -0.204 4.143 4.350 -0.005 0.000 0.267 136 T C 1.762 176.429 174.700 -0.054 0.000 1.036 136 T CA 1.514 63.576 62.100 -0.063 0.000 1.148 136 T CB 0.019 68.836 68.868 -0.085 0.000 0.863 136 T HN 0.513 nan 8.240 nan 0.000 0.436 137 Q N 1.017 120.801 119.800 -0.027 0.000 2.135 137 Q HA -0.100 4.237 4.340 -0.005 0.000 0.204 137 Q C 1.976 177.928 176.000 -0.081 0.000 0.981 137 Q CA 1.429 57.195 55.803 -0.061 0.000 0.856 137 Q CB -0.553 28.147 28.738 -0.063 0.000 0.902 137 Q HN 0.512 nan 8.270 nan 0.000 0.425 138 D N -0.995 119.382 120.400 -0.037 0.000 2.183 138 D HA -0.014 4.624 4.640 -0.005 0.000 0.205 138 D C 1.882 178.091 176.300 -0.151 0.000 0.962 138 D CA 0.528 54.497 54.000 -0.051 0.000 0.849 138 D CB -0.059 40.777 40.800 0.059 0.000 0.978 138 D HN 0.174 nan 8.370 nan 0.000 0.488 139 R N 0.598 121.007 120.500 -0.153 0.000 2.081 139 R HA -0.060 4.278 4.340 -0.005 0.000 0.235 139 R C 1.757 177.811 176.300 -0.410 0.000 1.131 139 R CA 0.943 56.834 56.100 -0.349 0.000 0.960 139 R CB -0.184 30.002 30.300 -0.191 0.000 0.856 139 R HN 0.133 nan 8.270 nan 0.000 0.436 140 N N 0.597 119.135 118.700 -0.270 0.000 2.166 140 N HA -0.170 4.567 4.740 -0.005 0.000 0.186 140 N C 1.367 176.690 175.510 -0.310 0.000 1.019 140 N CA 0.965 53.852 53.050 -0.272 0.000 0.856 140 N CB -0.476 37.907 38.487 -0.173 0.000 0.993 140 N HN 0.331 nan 8.380 nan 0.000 0.426 141 N N 0.760 119.303 118.700 -0.262 0.000 2.216 141 N HA -0.052 4.685 4.740 -0.005 0.000 0.183 141 N C 1.475 176.812 175.510 -0.287 0.000 1.017 141 N CA 0.953 53.865 53.050 -0.229 0.000 0.861 141 N CB 0.134 38.526 38.487 -0.158 0.000 0.986 141 N HN 0.148 nan 8.380 nan 0.000 0.428 142 A N 1.941 124.520 122.820 -0.402 0.000 1.877 142 A HA -0.152 4.165 4.320 -0.005 0.000 0.216 142 A C 2.272 179.428 177.584 -0.714 0.000 1.186 142 A CA 1.164 52.920 52.037 -0.469 0.000 0.620 142 A CB -0.737 17.779 19.000 -0.807 0.000 0.822 142 A HN 0.387 nan 8.150 nan 0.000 0.443 143 R N -0.431 119.324 120.500 -1.241 0.000 2.091 143 R HA -0.219 4.118 4.340 -0.005 0.000 0.238 143 R C 2.244 178.143 176.300 -0.668 0.000 1.136 143 R CA 2.046 57.178 56.100 -1.613 0.000 0.959 143 R CB -0.311 29.313 30.300 -1.126 0.000 0.856 143 R HN 0.683 nan 8.270 nan 0.000 0.437 144 Q N 0.077 119.626 119.800 -0.419 0.000 2.119 144 Q HA -0.084 4.253 4.340 -0.005 0.000 0.201 144 Q C 2.182 178.083 176.000 -0.165 0.000 0.972 144 Q CA 1.526 57.186 55.803 -0.239 0.000 0.847 144 Q CB -0.032 28.591 28.738 -0.193 0.000 0.903 144 Q HN 0.394 nan 8.270 nan 0.000 0.433 145 I N -0.014 120.463 120.570 -0.155 0.000 2.248 145 I HA -0.337 3.830 4.170 -0.005 0.000 0.248 145 I C 1.722 177.750 176.117 -0.149 0.000 1.107 145 I CA 1.437 62.658 61.300 -0.131 0.000 1.373 145 I CB -0.097 37.831 38.000 -0.119 0.000 1.055 145 I HN 0.275 nan 8.210 nan 0.000 0.418 146 H N -0.307 118.689 119.070 -0.124 0.000 2.329 146 H HA -0.036 4.518 4.556 -0.004 0.000 0.306 146 H C 2.141 177.439 175.328 -0.051 0.000 1.062 146 H CA 1.010 57.041 56.048 -0.029 0.000 1.364 146 H CB -0.128 29.682 29.762 0.079 0.000 1.409 146 H HN 0.210 nan 8.280 nan 0.000 0.519 147 E N 0.055 120.264 120.200 0.015 0.000 2.068 147 E HA -0.239 4.108 4.350 -0.005 0.000 0.207 147 E C 2.485 179.065 176.600 -0.033 0.000 1.032 147 E CA 1.197 57.578 56.400 -0.033 0.000 0.839 147 E CB -0.440 29.203 29.700 -0.095 0.000 0.758 147 E HN 0.592 nan 8.360 nan 0.000 0.457 148 G N 0.598 109.363 108.800 -0.058 0.000 2.469 148 G HA2 -0.263 3.695 3.960 -0.005 0.000 0.220 148 G HA3 -0.263 3.695 3.960 -0.005 0.000 0.220 148 G C 1.397 176.266 174.900 -0.052 0.000 1.136 148 G CA 0.905 45.969 45.100 -0.061 0.000 0.759 148 G HN 0.368 nan 8.290 nan 0.000 0.562 149 A N -0.252 122.541 122.820 -0.045 0.000 2.302 149 A HA 0.503 4.820 4.320 -0.005 0.000 0.219 149 A C 1.481 179.063 177.584 -0.002 0.000 1.243 149 A CA 1.003 53.018 52.037 -0.037 0.000 0.856 149 A CB -0.246 18.725 19.000 -0.049 0.000 0.893 149 A HN 0.715 nan 8.150 nan 0.000 0.491 150 S N -1.500 114.205 115.700 0.009 0.000 3.682 150 S HA -0.148 4.319 4.470 -0.005 0.000 0.354 150 S C -0.094 174.556 174.600 0.084 0.000 1.034 150 S CA 0.859 59.077 58.200 0.030 0.000 1.084 150 S CB -1.984 61.222 63.200 0.011 0.000 0.903 150 S HN 0.559 nan 8.310 nan 0.000 0.470 151 L N 1.049 122.342 121.223 0.117 0.000 2.307 151 L HA 0.496 4.834 4.340 -0.005 0.000 0.284 151 L C -2.104 174.849 176.870 0.138 0.000 1.023 151 L CA -2.457 52.499 54.840 0.194 0.000 0.810 151 L CB 1.231 43.454 42.059 0.273 0.000 1.231 151 L HN -0.082 nan 8.230 nan 0.000 0.423 152 P HA 0.113 nan 4.420 nan 0.000 0.269 152 P C -1.242 175.865 177.300 -0.321 0.000 1.215 152 P CA 0.040 63.031 63.100 -0.182 0.000 0.780 152 P CB 0.425 32.018 31.700 -0.177 0.000 0.898 153 F N 2.799 122.286 119.950 -0.771 0.000 2.617 153 F HA 0.491 5.015 4.527 -0.004 0.000 0.325 153 F C -1.646 173.760 175.800 -0.655 0.000 1.179 153 F CA -0.748 56.889 58.000 -0.606 0.000 0.965 153 F CB 0.869 39.642 39.000 -0.378 0.000 1.232 153 F HN 0.097 nan 8.300 nan 0.000 0.461 154 F N 4.643 124.390 119.950 -0.339 0.000 2.366 154 F HA 0.303 4.828 4.527 -0.004 0.000 0.366 154 F C 0.135 175.819 175.800 -0.193 0.000 1.096 154 F CA -0.751 57.156 58.000 -0.156 0.000 1.060 154 F CB 1.291 40.233 39.000 -0.096 0.000 1.282 154 F HN 0.417 nan 8.300 nan 0.000 0.450 155 E N 3.330 123.599 120.200 0.115 0.000 2.166 155 E HA 0.339 4.686 4.350 -0.005 0.000 0.279 155 E C -1.058 175.670 176.600 0.215 0.000 1.095 155 E CA -0.299 56.218 56.400 0.195 0.000 0.888 155 E CB 0.857 30.713 29.700 0.261 0.000 1.041 155 E HN 0.376 nan 8.360 nan 0.000 0.414 156 V N 6.153 126.198 119.914 0.219 0.000 2.370 156 V HA 0.179 4.296 4.120 -0.005 0.000 0.283 156 V C -0.335 175.936 176.094 0.296 0.000 1.023 156 V CA -0.769 61.648 62.300 0.196 0.000 0.857 156 V CB 0.907 32.789 31.823 0.099 0.000 0.985 156 V HN 0.579 nan 8.190 nan 0.000 0.443 157 F N 6.275 126.288 119.950 0.106 0.000 2.423 157 F HA 0.419 4.943 4.527 -0.004 0.000 0.356 157 F C 0.269 176.099 175.800 0.049 0.000 1.170 157 F CA -1.074 56.992 58.000 0.111 0.000 1.163 157 F CB 0.760 39.833 39.000 0.122 0.000 1.318 157 F HN 0.272 nan 8.300 nan 0.000 0.569 158 V N 6.030 125.967 119.914 0.039 0.000 2.377 158 V HA 0.009 4.126 4.120 -0.005 0.000 0.254 158 V C -0.101 175.726 176.094 -0.445 0.000 1.060 158 V CA -0.007 62.187 62.300 -0.176 0.000 1.068 158 V CB 0.055 31.833 31.823 -0.074 0.000 1.113 158 V HN 0.529 nan 8.190 nan 0.000 0.484 159 D N 4.668 124.687 120.400 -0.635 0.000 2.427 159 D HA 0.637 5.275 4.640 -0.005 0.000 0.226 159 D C -0.187 175.874 176.300 -0.397 0.000 1.076 159 D CA -0.015 53.504 54.000 -0.802 0.000 0.849 159 D CB 1.481 41.631 40.800 -1.082 0.000 1.052 159 D HN 0.632 nan 8.370 nan 0.000 0.515 160 A N 4.079 126.718 122.820 -0.302 0.000 2.401 160 A HA 0.749 5.066 4.320 -0.005 0.000 0.310 160 A C -2.609 174.844 177.584 -0.219 0.000 1.075 160 A CA -1.494 50.404 52.037 -0.232 0.000 0.746 160 A CB 1.154 20.032 19.000 -0.202 0.000 1.277 160 A HN 0.420 nan 8.150 nan 0.000 0.425 161 P HA 0.094 nan 4.420 nan 0.000 0.268 161 P C 1.014 178.129 177.300 -0.308 0.000 1.208 161 P CA -0.426 62.505 63.100 -0.281 0.000 0.777 161 P CB 0.487 31.900 31.700 -0.479 0.000 0.875 162 L N 2.726 123.847 121.223 -0.171 0.000 2.051 162 L HA -0.235 4.102 4.340 -0.005 0.000 0.214 162 L C 2.446 179.171 176.870 -0.242 0.000 1.076 162 L CA 1.991 56.746 54.840 -0.142 0.000 0.758 162 L CB -1.428 40.620 42.059 -0.018 0.000 0.890 162 L HN 0.586 nan 8.230 nan 0.000 0.433 163 H N -2.906 116.077 119.070 -0.144 0.000 2.457 163 H HA -0.017 4.536 4.556 -0.005 0.000 0.294 163 H C 1.989 177.227 175.328 -0.149 0.000 1.064 163 H CA 1.536 57.492 56.048 -0.152 0.000 1.330 163 H CB -0.629 29.076 29.762 -0.094 0.000 1.395 163 H HN 0.275 nan 8.280 nan 0.000 0.541 164 V N 1.167 120.796 119.914 -0.476 0.000 2.379 164 V HA -0.224 3.893 4.120 -0.005 0.000 0.245 164 V C 3.006 178.981 176.094 -0.199 0.000 1.044 164 V CA 1.383 63.516 62.300 -0.278 0.000 1.036 164 V CB -0.677 30.953 31.823 -0.321 0.000 0.664 164 V HN 0.535 nan 8.190 nan 0.000 0.453 165 C N 0.155 119.313 119.300 -0.235 0.000 2.413 165 C HA -0.159 4.298 4.460 -0.005 0.000 0.277 165 C C 2.811 177.666 174.990 -0.224 0.000 1.265 165 C CA 1.501 60.415 59.018 -0.174 0.000 1.752 165 C CB -0.762 26.902 27.740 -0.126 0.000 1.998 165 C HN 0.722 nan 8.230 nan 0.000 0.489 166 E N 0.822 120.774 120.200 -0.413 0.000 2.152 166 E HA -0.176 4.171 4.350 -0.005 0.000 0.192 166 E C 2.098 178.616 176.600 -0.136 0.000 0.983 166 E CA 1.238 57.411 56.400 -0.378 0.000 0.818 166 E CB -0.379 29.063 29.700 -0.430 0.000 0.758 166 E HN 0.613 nan 8.360 nan 0.000 0.467 167 Q N -0.314 119.425 119.800 -0.102 0.000 2.181 167 Q HA -0.144 4.193 4.340 -0.005 0.000 0.205 167 Q C 0.937 176.915 176.000 -0.037 0.000 0.980 167 Q CA 1.655 57.428 55.803 -0.050 0.000 0.862 167 Q CB -0.008 28.710 28.738 -0.034 0.000 0.905 167 Q HN 0.244 nan 8.270 nan 0.000 0.429 168 R N 0.134 120.612 120.500 -0.038 0.000 2.652 168 R HA 0.146 4.483 4.340 -0.005 0.000 0.372 168 R C -0.639 175.668 176.300 0.012 0.000 1.104 168 R CA -0.132 55.957 56.100 -0.017 0.000 1.072 168 R CB 0.291 30.576 30.300 -0.025 0.000 1.367 168 R HN -0.071 nan 8.270 nan 0.000 0.577 169 D N 1.556 121.975 120.400 0.032 0.000 2.558 169 D HA -0.003 4.635 4.640 -0.005 0.000 0.221 169 D C 1.482 177.806 176.300 0.040 0.000 1.143 169 D CA -0.387 53.666 54.000 0.088 0.000 1.010 169 D CB 0.914 41.830 40.800 0.194 0.000 1.068 169 D HN 0.081 nan 8.370 nan 0.000 0.511 170 V N 2.149 122.075 119.914 0.019 0.000 2.407 170 V HA -0.223 3.894 4.120 -0.005 0.000 0.248 170 V C 2.033 178.124 176.094 -0.006 0.000 1.055 170 V CA 1.832 64.133 62.300 0.002 0.000 1.049 170 V CB -0.926 30.895 31.823 -0.004 0.000 0.662 170 V HN 0.522 nan 8.190 nan 0.000 0.455 171 K N 1.566 121.962 120.400 -0.007 0.000 2.525 171 K HA 0.259 4.577 4.320 -0.005 0.000 0.192 171 K C 1.474 178.047 176.600 -0.046 0.000 1.029 171 K CA 0.899 57.171 56.287 -0.025 0.000 1.029 171 K CB -0.327 32.157 32.500 -0.027 0.000 0.814 171 K HN 0.893 nan 8.250 nan 0.000 0.503 172 G N 1.805 110.585 108.800 -0.032 0.000 2.198 172 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.260 172 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.260 172 G C 0.577 175.398 174.900 -0.130 0.000 1.025 172 G CA 0.474 45.544 45.100 -0.048 0.000 0.769 172 G HN 0.314 nan 8.290 nan 0.000 0.507 173 L N -1.811 119.285 121.223 -0.212 0.000 2.083 173 L HA -0.095 4.242 4.340 -0.005 0.000 0.209 173 L C 2.609 178.972 176.870 -0.845 0.000 1.083 173 L CA 1.656 56.169 54.840 -0.545 0.000 0.752 173 L CB -0.481 41.204 42.059 -0.622 0.000 0.899 173 L HN 0.397 nan 8.230 nan 0.000 0.433 174 Y N 0.671 120.645 120.300 -0.543 0.000 2.181 174 Y HA -0.251 4.296 4.550 -0.005 0.000 0.288 174 Y C 2.640 178.379 175.900 -0.269 0.000 1.146 174 Y CA 1.480 59.342 58.100 -0.396 0.000 1.164 174 Y CB -0.270 38.113 38.460 -0.128 0.000 0.982 174 Y HN 0.070 nan 8.280 nan 0.000 0.515 175 K N 0.163 120.536 120.400 -0.046 0.000 2.057 175 K HA -0.154 4.163 4.320 -0.005 0.000 0.206 175 K C 1.984 178.523 176.600 -0.102 0.000 1.050 175 K CA 1.496 57.752 56.287 -0.053 0.000 0.935 175 K CB -0.162 32.317 32.500 -0.036 0.000 0.715 175 K HN 0.180 nan 8.250 nan 0.000 0.439 176 K N 0.559 120.860 120.400 -0.165 0.000 2.057 176 K HA -0.114 4.203 4.320 -0.005 0.000 0.207 176 K C 2.201 178.703 176.600 -0.163 0.000 1.049 176 K CA 1.370 57.562 56.287 -0.159 0.000 0.931 176 K CB -0.138 32.251 32.500 -0.185 0.000 0.714 176 K HN 0.154 nan 8.250 nan 0.000 0.440 177 A N 1.098 123.763 122.820 -0.259 0.000 1.873 177 A HA -0.148 4.169 4.320 -0.005 0.000 0.215 177 A C 2.065 179.604 177.584 -0.075 0.000 1.186 177 A CA 1.349 53.271 52.037 -0.192 0.000 0.616 177 A CB -0.404 18.406 19.000 -0.318 0.000 0.823 177 A HN 0.175 nan 8.150 nan 0.000 0.442 178 R N -0.520 119.943 120.500 -0.061 0.000 2.152 178 R HA -0.061 4.276 4.340 -0.005 0.000 0.232 178 R C 1.861 178.152 176.300 -0.014 0.000 1.117 178 R CA 1.170 57.264 56.100 -0.010 0.000 0.981 178 R CB -0.263 30.041 30.300 0.007 0.000 0.870 178 R HN 0.462 nan 8.270 nan 0.000 0.451 179 A N -0.907 121.894 122.820 -0.033 0.000 2.251 179 A HA 0.242 4.559 4.320 -0.005 0.000 0.209 179 A C 1.281 178.852 177.584 -0.022 0.000 1.187 179 A CA 0.660 52.682 52.037 -0.025 0.000 0.823 179 A CB -0.007 18.973 19.000 -0.033 0.000 0.846 179 A HN 0.493 nan 8.150 nan 0.000 0.486 180 G N -0.625 108.162 108.800 -0.023 0.000 2.157 180 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.248 180 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.248 180 G C 0.507 175.397 174.900 -0.016 0.000 0.979 180 G CA 0.566 45.660 45.100 -0.011 0.000 0.650 180 G HN 0.575 nan 8.290 nan 0.000 0.529 181 E N -0.575 119.604 120.200 -0.035 0.000 2.371 181 E HA 0.259 4.606 4.350 -0.005 0.000 0.194 181 E C 0.766 177.344 176.600 -0.038 0.000 1.012 181 E CA 0.512 56.891 56.400 -0.035 0.000 0.860 181 E CB 0.339 30.009 29.700 -0.049 0.000 0.811 181 E HN 0.651 nan 8.360 nan 0.000 0.502 182 I N 1.363 121.902 120.570 -0.051 0.000 2.468 182 I HA 0.238 4.405 4.170 -0.005 0.000 0.285 182 I C -0.767 175.356 176.117 0.010 0.000 1.039 182 I CA -0.968 60.310 61.300 -0.037 0.000 1.074 182 I CB 1.777 39.716 38.000 -0.102 0.000 1.228 182 I HN -0.300 nan 8.210 nan 0.000 0.436 183 K N 3.573 123.997 120.400 0.040 0.000 2.172 183 K HA 0.599 4.916 4.320 -0.005 0.000 0.276 183 K C 0.637 177.289 176.600 0.087 0.000 1.013 183 K CA 0.024 56.348 56.287 0.062 0.000 0.913 183 K CB 1.283 33.820 32.500 0.061 0.000 1.055 183 K HN 0.825 nan 8.250 nan 0.000 0.461 184 G N 2.623 111.479 108.800 0.094 0.000 2.298 184 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.287 184 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.287 184 G C -0.613 174.331 174.900 0.074 0.000 1.075 184 G CA -0.335 44.822 45.100 0.095 0.000 0.960 184 G HN 0.462 nan 8.290 nan 0.000 0.502 185 F N 2.031 121.941 119.950 -0.066 0.000 2.411 185 F HA 0.546 5.071 4.527 -0.004 0.000 0.350 185 F C 1.190 176.932 175.800 -0.097 0.000 1.114 185 F CA -0.215 57.700 58.000 -0.142 0.000 1.135 185 F CB 0.973 39.849 39.000 -0.207 0.000 1.120 185 F HN 0.127 nan 8.300 nan 0.000 0.495 186 T N 5.235 119.350 114.554 -0.731 0.000 2.866 186 T HA 0.315 4.662 4.350 -0.005 0.000 0.293 186 T C 0.980 175.573 174.700 -0.179 0.000 1.005 186 T CA 1.234 63.094 62.100 -0.401 0.000 1.162 186 T CB 0.041 68.655 68.868 -0.423 0.000 0.968 186 T HN 1.128 nan 8.240 nan 0.000 0.530 187 G N 2.606 111.432 108.800 0.043 0.000 2.176 187 G HA2 -0.219 3.739 3.960 -0.005 0.000 0.253 187 G HA3 -0.219 3.739 3.960 -0.005 0.000 0.253 187 G C 0.582 175.630 174.900 0.248 0.000 0.979 187 G CA 0.155 45.365 45.100 0.184 0.000 0.641 187 G HN 0.602 nan 8.290 nan 0.000 0.530 188 I N -0.542 120.164 120.570 0.227 0.000 3.809 188 I HA 0.258 4.426 4.170 -0.005 0.000 0.245 188 I C 1.744 177.941 176.117 0.134 0.000 1.119 188 I CA 1.281 62.703 61.300 0.204 0.000 1.597 188 I CB -0.550 37.591 38.000 0.234 0.000 1.605 188 I HN 0.033 nan 8.210 nan 0.000 0.441 189 D N 0.484 120.960 120.400 0.127 0.000 2.366 189 D HA 0.096 4.733 4.640 -0.005 0.000 0.205 189 D C 0.016 176.362 176.300 0.077 0.000 1.022 189 D CA 0.563 54.620 54.000 0.095 0.000 0.868 189 D CB 0.678 41.538 40.800 0.100 0.000 0.953 189 D HN 0.092 nan 8.370 nan 0.000 0.514 190 S N -0.280 115.457 115.700 0.062 0.000 2.570 190 S HA 0.407 4.874 4.470 -0.005 0.000 0.286 190 S C -0.618 173.995 174.600 0.021 0.000 1.099 190 S CA -0.944 57.280 58.200 0.040 0.000 0.913 190 S CB 2.577 65.788 63.200 0.018 0.000 1.085 190 S HN -0.011 nan 8.310 nan 0.000 0.480 191 E N 0.675 120.878 120.200 0.005 0.000 2.283 191 E HA 0.260 4.607 4.350 -0.005 0.000 0.271 191 E C -1.445 175.138 176.600 -0.029 0.000 1.031 191 E CA -0.457 55.950 56.400 0.011 0.000 0.868 191 E CB 1.263 30.970 29.700 0.012 0.000 1.094 191 E HN 0.624 nan 8.360 nan 0.000 0.401 192 Y N 1.053 121.307 120.300 -0.077 0.000 2.341 192 Y HA 0.162 4.709 4.550 -0.004 0.000 0.337 192 Y C -0.522 175.331 175.900 -0.077 0.000 1.014 192 Y CA -0.540 57.502 58.100 -0.097 0.000 1.111 192 Y CB 1.033 39.479 38.460 -0.024 0.000 1.194 192 Y HN 0.382 nan 8.280 nan 0.000 0.462 193 E N 6.194 125.923 120.200 -0.786 0.000 2.014 193 E HA 0.181 4.528 4.350 -0.005 0.000 0.275 193 E C -0.905 175.217 176.600 -0.797 0.000 0.997 193 E CA -0.670 55.395 56.400 -0.558 0.000 0.804 193 E CB 0.692 30.189 29.700 -0.339 0.000 1.090 193 E HN 0.533 nan 8.360 nan 0.000 0.401 194 K N 4.031 124.151 120.400 -0.468 0.000 2.412 194 K HA 0.114 4.431 4.320 -0.005 0.000 0.281 194 K C -2.109 174.229 176.600 -0.437 0.000 1.027 194 K CA -1.373 54.631 56.287 -0.472 0.000 0.989 194 K CB -0.087 32.267 32.500 -0.243 0.000 0.935 194 K HN 0.260 nan 8.250 nan 0.000 0.475 195 P HA -0.067 nan 4.420 nan 0.000 0.265 195 P C -0.447 176.748 177.300 -0.174 0.000 1.187 195 P CA 0.288 63.227 63.100 -0.269 0.000 0.766 195 P CB 0.752 32.337 31.700 -0.192 0.000 0.820 196 E N 1.563 121.711 120.200 -0.087 0.000 2.140 196 E HA 0.155 4.503 4.350 -0.005 0.000 0.191 196 E C 0.474 177.076 176.600 0.004 0.000 0.973 196 E CA 0.544 56.921 56.400 -0.037 0.000 0.829 196 E CB 0.212 29.891 29.700 -0.035 0.000 0.781 196 E HN 0.519 nan 8.360 nan 0.000 0.466 197 A N 2.300 125.127 122.820 0.012 0.000 3.007 197 A HA 0.308 4.625 4.320 -0.005 0.000 0.314 197 A C -2.585 175.036 177.584 0.062 0.000 1.153 197 A CA -1.110 50.952 52.037 0.042 0.000 0.780 197 A CB 0.171 19.191 19.000 0.034 0.000 1.258 197 A HN -0.031 nan 8.150 nan 0.000 0.460 198 P HA 0.423 nan 4.420 nan 0.000 0.278 198 P C 0.298 177.678 177.300 0.133 0.000 1.258 198 P CA -0.191 62.986 63.100 0.128 0.000 0.811 198 P CB 1.173 32.979 31.700 0.177 0.000 1.063 199 E N -0.632 119.661 120.200 0.155 0.000 2.265 199 E HA 0.011 4.358 4.350 -0.005 0.000 0.196 199 E C 0.291 176.955 176.600 0.107 0.000 0.996 199 E CA 0.967 57.457 56.400 0.151 0.000 0.832 199 E CB -0.211 29.631 29.700 0.235 0.000 0.756 199 E HN 0.238 nan 8.360 nan 0.000 0.491 200 L N -1.076 120.215 121.223 0.113 0.000 2.592 200 L HA 0.328 4.665 4.340 -0.005 0.000 0.258 200 L C -1.708 175.227 176.870 0.108 0.000 0.926 200 L CA -0.782 54.105 54.840 0.078 0.000 0.885 200 L CB 1.890 43.965 42.059 0.027 0.000 1.380 200 L HN -0.292 nan 8.230 nan 0.000 0.415 201 V N 5.339 125.302 119.914 0.082 0.000 2.435 201 V HA 0.539 4.656 4.120 -0.005 0.000 0.290 201 V C -0.222 175.850 176.094 -0.036 0.000 1.030 201 V CA -0.506 61.829 62.300 0.057 0.000 0.881 201 V CB 1.567 33.438 31.823 0.080 0.000 0.983 201 V HN 0.621 nan 8.190 nan 0.000 0.445 202 L N 4.394 125.558 121.223 -0.099 0.000 2.298 202 L HA 0.520 4.857 4.340 -0.005 0.000 0.284 202 L C -0.069 176.696 176.870 -0.175 0.000 1.013 202 L CA -0.753 54.017 54.840 -0.117 0.000 0.824 202 L CB 1.568 43.566 42.059 -0.102 0.000 1.221 202 L HN 0.481 nan 8.230 nan 0.000 0.418 203 K N 1.486 121.802 120.400 -0.139 0.000 2.222 203 K HA 0.096 4.413 4.320 -0.005 0.000 0.243 203 K C 1.340 177.865 176.600 -0.125 0.000 1.160 203 K CA -0.073 56.127 56.287 -0.146 0.000 1.090 203 K CB 0.172 32.609 32.500 -0.105 0.000 1.694 203 K HN 0.634 nan 8.250 nan 0.000 0.361 204 T N -2.105 112.363 114.554 -0.143 0.000 2.897 204 T HA -0.185 4.162 4.350 -0.005 0.000 0.271 204 T C 1.514 176.154 174.700 -0.100 0.000 1.084 204 T CA 1.449 63.480 62.100 -0.116 0.000 1.123 204 T CB -0.057 68.738 68.868 -0.121 0.000 0.865 204 T HN 0.395 nan 8.240 nan 0.000 0.496 205 D N 1.307 121.642 120.400 -0.109 0.000 2.183 205 D HA -0.009 4.628 4.640 -0.005 0.000 0.203 205 D C 1.909 178.170 176.300 -0.066 0.000 0.969 205 D CA 0.948 54.894 54.000 -0.090 0.000 0.842 205 D CB -0.118 40.619 40.800 -0.105 0.000 0.957 205 D HN 0.474 nan 8.370 nan 0.000 0.484 206 S N -1.289 114.370 115.700 -0.067 0.000 2.535 206 S HA 0.180 4.647 4.470 -0.005 0.000 0.214 206 S C 0.309 174.879 174.600 -0.049 0.000 0.980 206 S CA -0.449 57.720 58.200 -0.051 0.000 0.907 206 S CB 0.506 63.676 63.200 -0.049 0.000 0.790 206 S HN 0.323 nan 8.310 nan 0.000 0.510 207 C N 3.432 122.697 119.300 -0.057 0.000 2.609 207 C HA 0.543 5.000 4.460 -0.005 0.000 0.313 207 C C -1.259 173.698 174.990 -0.055 0.000 1.175 207 C CA -1.120 57.865 59.018 -0.055 0.000 1.434 207 C CB 1.153 28.855 27.740 -0.064 0.000 2.005 207 C HN 0.572 nan 8.230 nan 0.000 0.471 208 D N 3.352 123.724 120.400 -0.048 0.000 2.348 208 D HA 0.179 4.816 4.640 -0.005 0.000 0.249 208 D C 1.222 177.492 176.300 -0.050 0.000 1.110 208 D CA -0.344 53.629 54.000 -0.045 0.000 0.967 208 D CB 1.194 41.973 40.800 -0.035 0.000 1.139 208 D HN 0.328 nan 8.370 nan 0.000 0.466 209 V N 1.800 121.686 119.914 -0.047 0.000 2.277 209 V HA -0.341 3.776 4.120 -0.005 0.000 0.253 209 V C 2.099 178.161 176.094 -0.053 0.000 1.067 209 V CA 2.254 64.524 62.300 -0.050 0.000 1.047 209 V CB -0.837 30.961 31.823 -0.041 0.000 0.649 209 V HN 0.601 nan 8.190 nan 0.000 0.447 210 N N -0.075 118.600 118.700 -0.041 0.000 2.270 210 N HA -0.122 4.615 4.740 -0.005 0.000 0.181 210 N C 1.494 176.970 175.510 -0.057 0.000 1.016 210 N CA 1.435 54.462 53.050 -0.038 0.000 0.870 210 N CB -0.384 38.094 38.487 -0.015 0.000 0.979 210 N HN 0.524 nan 8.380 nan 0.000 0.431 211 D N 0.074 120.440 120.400 -0.056 0.000 2.149 211 D HA -0.004 4.633 4.640 -0.005 0.000 0.201 211 D C 1.956 178.206 176.300 -0.083 0.000 0.972 211 D CA 0.416 54.378 54.000 -0.064 0.000 0.835 211 D CB -0.372 40.397 40.800 -0.052 0.000 0.966 211 D HN 0.186 nan 8.370 nan 0.000 0.476 212 C N 0.123 119.373 119.300 -0.083 0.000 2.432 212 C HA -0.082 4.375 4.460 -0.005 0.000 0.277 212 C C 2.889 177.807 174.990 -0.120 0.000 1.249 212 C CA 0.240 59.201 59.018 -0.094 0.000 1.725 212 C CB -0.818 26.870 27.740 -0.086 0.000 2.028 212 C HN 0.162 nan 8.230 nan 0.000 0.477 213 V N 1.038 120.873 119.914 -0.131 0.000 2.282 213 V HA -0.341 3.776 4.120 -0.005 0.000 0.249 213 V C 2.564 178.498 176.094 -0.267 0.000 1.057 213 V CA 2.467 64.652 62.300 -0.192 0.000 1.032 213 V CB -1.023 30.695 31.823 -0.175 0.000 0.645 213 V HN 0.696 nan 8.190 nan 0.000 0.447 214 Q N -0.250 119.418 119.800 -0.219 0.000 2.077 214 Q HA -0.324 4.013 4.340 -0.005 0.000 0.206 214 Q C 2.275 178.162 176.000 -0.190 0.000 0.989 214 Q CA 2.474 58.149 55.803 -0.214 0.000 0.853 214 Q CB -0.241 28.421 28.738 -0.127 0.000 0.907 214 Q HN 0.717 nan 8.270 nan 0.000 0.418 215 Q N -0.433 119.279 119.800 -0.147 0.000 2.084 215 Q HA -0.139 4.198 4.340 -0.005 0.000 0.202 215 Q C 2.259 178.169 176.000 -0.149 0.000 0.978 215 Q CA 1.808 57.536 55.803 -0.124 0.000 0.844 215 Q CB 0.053 28.734 28.738 -0.094 0.000 0.898 215 Q HN 0.323 nan 8.270 nan 0.000 0.426 216 V N 0.199 120.010 119.914 -0.172 0.000 2.358 216 V HA -0.205 3.912 4.120 -0.005 0.000 0.246 216 V C 2.238 178.185 176.094 -0.246 0.000 1.047 216 V CA 1.359 63.546 62.300 -0.189 0.000 1.035 216 V CB -0.443 31.278 31.823 -0.170 0.000 0.658 216 V HN 0.173 nan 8.190 nan 0.000 0.452 217 V N -0.163 119.573 119.914 -0.298 0.000 2.427 217 V HA -0.256 3.861 4.120 -0.005 0.000 0.248 217 V C 2.422 178.373 176.094 -0.238 0.000 1.051 217 V CA 2.130 64.231 62.300 -0.331 0.000 1.048 217 V CB -0.560 30.924 31.823 -0.565 0.000 0.666 217 V HN 0.623 nan 8.190 nan 0.000 0.456 218 E N 0.019 120.098 120.200 -0.202 0.000 2.072 218 E HA -0.241 4.106 4.350 -0.005 0.000 0.191 218 E C 2.209 178.721 176.600 -0.146 0.000 0.985 218 E CA 1.336 57.651 56.400 -0.143 0.000 0.801 218 E CB -0.100 29.533 29.700 -0.112 0.000 0.750 218 E HN 0.503 nan 8.360 nan 0.000 0.452 219 L N 0.923 122.040 121.223 -0.177 0.000 2.043 219 L HA -0.215 4.122 4.340 -0.005 0.000 0.212 219 L C 2.147 178.823 176.870 -0.323 0.000 1.075 219 L CA 1.589 56.297 54.840 -0.220 0.000 0.752 219 L CB -0.269 41.645 42.059 -0.242 0.000 0.891 219 L HN 0.176 nan 8.230 nan 0.000 0.432 220 L N -0.354 120.655 121.223 -0.357 0.000 2.141 220 L HA -0.171 4.166 4.340 -0.005 0.000 0.209 220 L C 2.298 179.053 176.870 -0.192 0.000 1.094 220 L CA 0.880 55.500 54.840 -0.367 0.000 0.763 220 L CB -0.816 41.066 42.059 -0.294 0.000 0.908 220 L HN 0.395 nan 8.230 nan 0.000 0.437 221 N N 0.196 118.814 118.700 -0.137 0.000 2.058 221 N HA -0.242 4.495 4.740 -0.005 0.000 0.191 221 N C 1.709 177.188 175.510 -0.052 0.000 1.037 221 N CA 1.318 54.326 53.050 -0.070 0.000 0.848 221 N CB -0.348 38.105 38.487 -0.056 0.000 1.021 221 N HN 0.363 nan 8.380 nan 0.000 0.422 222 E N 0.500 120.659 120.200 -0.068 0.000 2.171 222 E HA -0.163 4.185 4.350 -0.005 0.000 0.197 222 E C 0.713 177.305 176.600 -0.012 0.000 0.997 222 E CA 0.989 57.366 56.400 -0.039 0.000 0.810 222 E CB 0.227 29.896 29.700 -0.051 0.000 0.738 222 E HN 0.150 nan 8.360 nan 0.000 0.467 223 R N 0.277 120.757 120.500 -0.033 0.000 2.393 223 R HA 0.055 4.393 4.340 -0.005 0.000 0.244 223 R C -0.235 176.108 176.300 0.071 0.000 0.920 223 R CA 0.392 56.523 56.100 0.053 0.000 1.076 223 R CB 0.189 30.558 30.300 0.115 0.000 1.119 223 R HN 0.197 nan 8.270 nan 0.000 0.524 224 D N -0.067 120.348 120.400 0.026 0.000 3.076 224 D HA -0.195 4.443 4.640 -0.005 0.000 0.218 224 D C 0.714 177.042 176.300 0.047 0.000 1.156 224 D CA 0.681 54.705 54.000 0.039 0.000 0.921 224 D CB -1.095 39.740 40.800 0.058 0.000 1.113 224 D HN 0.215 nan 8.370 nan 0.000 0.418 225 I N -0.094 120.495 120.570 0.032 0.000 2.716 225 I HA -0.012 4.155 4.170 -0.005 0.000 0.259 225 I C 0.967 177.088 176.117 0.007 0.000 1.172 225 I CA 0.678 61.998 61.300 0.033 0.000 1.478 225 I CB 0.292 38.331 38.000 0.066 0.000 1.104 225 I HN 0.094 nan 8.210 nan 0.000 0.439 226 L N 1.696 122.913 121.223 -0.011 0.000 2.325 226 L HA 0.421 4.758 4.340 -0.005 0.000 0.281 226 L C -2.112 174.770 176.870 0.019 0.000 1.004 226 L CA -1.593 53.251 54.840 0.006 0.000 0.823 226 L CB 1.414 43.462 42.059 -0.018 0.000 1.236 226 L HN -0.100 nan 8.230 nan 0.000 0.415 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.124 63.100 0.039 0.000 0.800 227 P CB 0.000 31.728 31.700 0.047 0.000 0.726