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 1vmj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKSYRKELWF HTKRRREFIN ITPLLEECVR ESGIKEGLLL CNAMHITASV DATA SEQUENCE FINDDEPGLH HDFEVWLEKL APEKPYSQYK HNDTGEDNAD AHLKRTIMGR DATA SEQUENCE EVVIAITDRK MDLGPWEQVF YGEFDGMRPK RVLVKIIGE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 K N 1.995 122.408 120.400 0.022 0.000 2.098 2 K HA 0.766 5.086 4.320 -0.000 0.000 0.258 2 K C -0.570 176.057 176.600 0.045 0.000 0.973 2 K CA -0.523 55.784 56.287 0.033 0.000 0.898 2 K CB 1.938 34.457 32.500 0.032 0.000 1.057 2 K HN 0.685 nan 8.250 nan 0.000 0.447 3 S N 1.069 116.806 115.700 0.062 0.000 2.588 3 S HA 0.527 4.997 4.470 -0.000 0.000 0.275 3 S C -1.685 172.996 174.600 0.136 0.000 1.130 3 S CA -0.862 57.387 58.200 0.082 0.000 0.855 3 S CB 1.169 64.396 63.200 0.046 0.000 1.116 3 S HN 0.664 nan 8.310 nan 0.000 0.472 4 Y N 0.974 121.273 120.300 -0.003 0.000 2.504 4 Y HA 0.716 5.266 4.550 -0.000 0.000 0.344 4 Y C -0.849 175.050 175.900 -0.002 0.000 1.023 4 Y CA -0.641 57.456 58.100 -0.005 0.000 1.020 4 Y CB 1.659 40.115 38.460 -0.008 0.000 1.282 4 Y HN 1.075 nan 8.280 nan 0.000 0.454 5 R N 4.823 124.935 120.500 -0.645 0.000 2.621 5 R HA 0.627 4.967 4.340 -0.000 0.000 0.284 5 R C -2.117 173.836 176.300 -0.578 0.000 0.998 5 R CA -0.892 54.967 56.100 -0.402 0.000 0.895 5 R CB 1.779 31.954 30.300 -0.208 0.000 1.195 5 R HN 0.661 nan 8.270 nan 0.000 0.450 6 K N 2.103 122.355 120.400 -0.247 0.000 2.550 6 K HA 0.255 4.575 4.320 -0.000 0.000 0.252 6 K C -1.688 174.899 176.600 -0.020 0.000 0.943 6 K CA -0.437 55.761 56.287 -0.148 0.000 0.806 6 K CB 1.849 34.336 32.500 -0.023 0.000 1.289 6 K HN 0.562 nan 8.250 nan 0.000 0.435 7 E N 3.742 123.935 120.200 -0.012 0.000 2.197 7 E HA 0.356 4.705 4.350 -0.000 0.000 0.281 7 E C -0.543 176.082 176.600 0.042 0.000 0.995 7 E CA -0.687 55.772 56.400 0.098 0.000 0.808 7 E CB 1.247 31.104 29.700 0.262 0.000 1.093 7 E HN 0.377 nan 8.360 nan 0.000 0.394 8 L N 3.247 124.537 121.223 0.111 0.000 2.296 8 L HA 0.439 4.779 4.340 -0.000 0.000 0.286 8 L C -0.844 176.010 176.870 -0.027 0.000 1.023 8 L CA -0.896 53.915 54.840 -0.049 0.000 0.812 8 L CB 0.740 42.794 42.059 -0.008 0.000 1.223 8 L HN 0.402 nan 8.230 nan 0.000 0.421 9 W N 2.882 123.810 121.300 -0.620 0.000 2.570 9 W HA 0.617 5.277 4.660 -0.000 0.000 0.337 9 W C -0.621 175.300 176.519 -0.997 0.000 1.067 9 W CA -1.071 55.946 57.345 -0.548 0.000 1.229 9 W CB 1.121 30.425 29.460 -0.260 0.000 1.355 9 W HN 0.087 nan 8.180 nan 0.000 0.555 10 F N 1.384 121.357 119.950 0.038 0.000 2.588 10 F HA 0.314 4.841 4.527 -0.000 0.000 0.310 10 F C -0.025 175.822 175.800 0.080 0.000 1.082 10 F CA -1.020 56.989 58.000 0.015 0.000 0.929 10 F CB 1.988 40.908 39.000 -0.132 0.000 1.254 10 F HN 0.209 nan 8.300 nan 0.000 0.455 11 H N 1.558 120.742 119.070 0.191 0.000 2.974 11 H HA 0.228 4.784 4.556 -0.000 0.000 0.285 11 H C -1.001 174.404 175.328 0.129 0.000 1.227 11 H CA -0.390 55.727 56.048 0.115 0.000 1.569 11 H CB 1.229 31.032 29.762 0.068 0.000 1.648 11 H HN 0.753 nan 8.280 nan 0.000 0.521 12 T N 0.322 114.922 114.554 0.077 0.000 2.899 12 T HA 0.112 4.462 4.350 -0.000 0.000 0.295 12 T C 1.427 176.181 174.700 0.090 0.000 1.033 12 T CA -0.711 61.456 62.100 0.112 0.000 1.084 12 T CB 2.213 71.122 68.868 0.069 0.000 0.979 12 T HN 0.607 nan 8.240 nan 0.000 0.532 13 K N 0.740 121.209 120.400 0.114 0.000 2.097 13 K HA -0.043 4.277 4.320 -0.000 0.000 0.205 13 K C 0.605 177.242 176.600 0.060 0.000 1.050 13 K CA 0.712 57.060 56.287 0.103 0.000 0.938 13 K CB 0.180 32.736 32.500 0.093 0.000 0.718 13 K HN 0.444 nan 8.250 nan 0.000 0.442 14 R N -0.514 120.009 120.500 0.039 0.000 2.939 14 R HA 0.207 4.547 4.340 -0.000 0.000 0.254 14 R C 0.804 177.104 176.300 0.000 0.000 1.123 14 R CA -0.610 55.504 56.100 0.023 0.000 1.020 14 R CB 0.230 30.545 30.300 0.025 0.000 1.206 14 R HN 0.023 nan 8.270 nan 0.000 0.491 15 R N 0.545 121.049 120.500 0.006 0.000 2.073 15 R HA -0.028 4.312 4.340 -0.000 0.000 0.234 15 R C -0.081 176.211 176.300 -0.012 0.000 1.134 15 R CA 1.584 57.686 56.100 0.002 0.000 0.952 15 R CB 0.303 30.624 30.300 0.034 0.000 0.850 15 R HN 0.311 nan 8.270 nan 0.000 0.433 16 R N 0.076 120.569 120.500 -0.012 0.000 2.670 16 R HA 0.331 4.671 4.340 -0.000 0.000 0.289 16 R C -1.153 175.093 176.300 -0.089 0.000 0.965 16 R CA -0.549 55.522 56.100 -0.047 0.000 0.899 16 R CB 2.155 32.472 30.300 0.028 0.000 1.173 16 R HN 0.136 nan 8.270 nan 0.000 0.456 17 E N 2.263 122.373 120.200 -0.151 0.000 2.400 17 E HA 0.270 4.620 4.350 -0.000 0.000 0.285 17 E C -1.606 174.994 176.600 -0.001 0.000 1.005 17 E CA -0.558 55.788 56.400 -0.090 0.000 0.816 17 E CB 1.341 31.035 29.700 -0.010 0.000 1.220 17 E HN 0.206 nan 8.360 nan 0.000 0.426 18 F N 3.283 123.134 119.950 -0.164 0.000 2.436 18 F HA 0.550 5.077 4.527 -0.000 0.000 0.340 18 F C 0.143 175.945 175.800 0.004 0.000 1.113 18 F CA -1.030 56.863 58.000 -0.179 0.000 1.022 18 F CB 1.106 39.840 39.000 -0.444 0.000 1.128 18 F HN 0.320 nan 8.300 nan 0.000 0.466 19 I N 3.520 124.237 120.570 0.246 0.000 2.418 19 I HA 0.200 4.370 4.170 -0.000 0.000 0.287 19 I C -0.045 176.138 176.117 0.110 0.000 1.008 19 I CA -0.901 60.517 61.300 0.197 0.000 1.104 19 I CB 1.666 39.725 38.000 0.099 0.000 1.264 19 I HN 0.375 nan 8.210 nan 0.000 0.438 20 N N 7.265 125.983 118.700 0.030 0.000 2.431 20 N HA 0.142 4.881 4.740 -0.000 0.000 0.265 20 N C 0.442 175.810 175.510 -0.237 0.000 1.184 20 N CA 0.094 52.872 53.050 -0.453 0.000 0.943 20 N CB 0.801 39.107 38.487 -0.302 0.000 1.080 20 N HN 0.675 nan 8.380 nan 0.000 0.477 21 I N 0.311 120.705 120.570 -0.294 0.000 3.976 21 I HA 0.156 4.326 4.170 -0.000 0.000 0.337 21 I C 0.926 176.973 176.117 -0.117 0.000 1.359 21 I CA -0.338 60.902 61.300 -0.100 0.000 1.098 21 I CB -0.053 37.943 38.000 -0.007 0.000 1.027 21 I HN 0.143 nan 8.210 nan 0.000 0.394 22 T N 2.542 116.975 114.554 -0.202 0.000 2.665 22 T HA -0.081 4.269 4.350 -0.000 0.000 0.268 22 T C -0.438 174.214 174.700 -0.081 0.000 1.035 22 T CA 2.012 64.025 62.100 -0.146 0.000 1.151 22 T CB -1.466 67.303 68.868 -0.163 0.000 0.862 22 T HN 0.366 nan 8.240 nan 0.000 0.438 23 P HA 0.055 nan 4.420 nan 0.000 0.220 23 P C 1.477 178.761 177.300 -0.027 0.000 1.148 23 P CA 0.741 63.818 63.100 -0.038 0.000 0.803 23 P CB -0.265 31.421 31.700 -0.023 0.000 0.782 24 L N -1.849 119.365 121.223 -0.015 0.000 2.027 24 L HA -0.152 4.188 4.340 -0.000 0.000 0.206 24 L C 2.207 179.074 176.870 -0.005 0.000 1.074 24 L CA 1.119 55.959 54.840 -0.000 0.000 0.745 24 L CB -1.173 40.904 42.059 0.029 0.000 0.898 24 L HN -0.057 nan 8.230 nan 0.000 0.433 25 L N -0.024 121.192 121.223 -0.012 0.000 2.079 25 L HA -0.212 4.127 4.340 -0.000 0.000 0.210 25 L C 2.519 179.359 176.870 -0.049 0.000 1.081 25 L CA 1.667 56.495 54.840 -0.020 0.000 0.752 25 L CB -0.705 41.338 42.059 -0.027 0.000 0.896 25 L HN 0.229 nan 8.230 nan 0.000 0.433 26 E N -0.881 119.288 120.200 -0.052 0.000 2.085 26 E HA -0.289 4.061 4.350 -0.000 0.000 0.194 26 E C 2.077 178.633 176.600 -0.073 0.000 0.994 26 E CA 1.327 57.690 56.400 -0.062 0.000 0.801 26 E CB -0.034 29.635 29.700 -0.052 0.000 0.743 26 E HN 0.411 nan 8.360 nan 0.000 0.453 27 E N 0.439 120.603 120.200 -0.059 0.000 2.107 27 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 27 E C 1.909 178.449 176.600 -0.101 0.000 0.982 27 E CA 1.024 57.387 56.400 -0.062 0.000 0.809 27 E CB -0.260 29.420 29.700 -0.034 0.000 0.756 27 E HN 0.212 nan 8.360 nan 0.000 0.459 28 C N -0.538 118.701 119.300 -0.101 0.000 2.413 28 C HA -0.107 4.352 4.460 -0.000 0.000 0.276 28 C C 2.644 177.328 174.990 -0.511 0.000 1.236 28 C CA 0.924 59.793 59.018 -0.247 0.000 1.735 28 C CB -0.969 26.744 27.740 -0.045 0.000 2.031 28 C HN 0.298 nan 8.230 nan 0.000 0.474 29 V N 0.823 120.566 119.914 -0.284 0.000 2.343 29 V HA -0.216 3.903 4.120 -0.000 0.000 0.247 29 V C 2.697 178.649 176.094 -0.236 0.000 1.051 29 V CA 2.113 64.261 62.300 -0.253 0.000 1.036 29 V CB -0.774 30.966 31.823 -0.139 0.000 0.654 29 V HN 0.509 nan 8.190 nan 0.000 0.451 30 R N 0.658 121.051 120.500 -0.179 0.000 2.070 30 R HA -0.231 4.109 4.340 -0.000 0.000 0.233 30 R C 2.425 178.637 176.300 -0.146 0.000 1.137 30 R CA 2.178 58.200 56.100 -0.130 0.000 0.945 30 R CB -0.265 29.980 30.300 -0.090 0.000 0.845 30 R HN 0.816 nan 8.270 nan 0.000 0.430 31 E N 0.137 120.229 120.200 -0.180 0.000 2.274 31 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 31 E C 1.667 178.170 176.600 -0.161 0.000 0.996 31 E CA 1.349 57.674 56.400 -0.126 0.000 0.840 31 E CB -0.131 29.545 29.700 -0.039 0.000 0.772 31 E HN 0.362 nan 8.360 nan 0.000 0.491 32 S N 0.397 115.861 115.700 -0.393 0.000 2.419 32 S HA -0.032 4.438 4.470 -0.000 0.000 0.233 32 S C 1.996 176.540 174.600 -0.093 0.000 1.016 32 S CA 0.869 58.893 58.200 -0.293 0.000 0.974 32 S CB -0.772 62.144 63.200 -0.473 0.000 0.786 32 S HN 0.719 nan 8.310 nan 0.000 0.492 33 G N 0.942 109.681 108.800 -0.102 0.000 2.168 33 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.263 33 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.263 33 G C 0.082 174.954 174.900 -0.046 0.000 0.977 33 G CA 0.434 45.500 45.100 -0.055 0.000 0.659 33 G HN 0.644 nan 8.290 nan 0.000 0.533 34 I N 0.375 120.909 120.570 -0.060 0.000 2.471 34 I HA 0.179 4.349 4.170 -0.000 0.000 0.286 34 I C 1.554 177.646 176.117 -0.041 0.000 1.079 34 I CA 0.069 61.345 61.300 -0.039 0.000 1.398 34 I CB 1.119 39.098 38.000 -0.035 0.000 1.403 34 I HN 0.070 nan 8.210 nan 0.000 0.530 35 K N 4.096 124.479 120.400 -0.027 0.000 2.168 35 K HA 0.127 4.447 4.320 -0.000 0.000 0.201 35 K C -0.087 176.500 176.600 -0.023 0.000 1.049 35 K CA 0.683 56.954 56.287 -0.026 0.000 0.974 35 K CB 0.305 32.793 32.500 -0.020 0.000 0.792 35 K HN 0.485 nan 8.250 nan 0.000 0.463 36 E N 0.008 120.199 120.200 -0.016 0.000 2.256 36 E HA 0.490 4.840 4.350 -0.000 0.000 0.268 36 E C -0.311 176.285 176.600 -0.007 0.000 0.877 36 E CA -0.455 55.938 56.400 -0.012 0.000 0.757 36 E CB 2.119 31.814 29.700 -0.008 0.000 1.183 36 E HN 0.290 nan 8.360 nan 0.000 0.418 37 G N 1.309 110.106 108.800 -0.006 0.000 2.348 37 G HA2 0.433 4.393 3.960 -0.000 0.000 0.296 37 G HA3 0.433 4.393 3.960 -0.000 0.000 0.296 37 G C -1.731 173.171 174.900 0.003 0.000 1.258 37 G CA -0.797 44.304 45.100 0.001 0.000 0.868 37 G HN 0.250 nan 8.290 nan 0.000 0.488 38 L N 0.322 121.551 121.223 0.010 0.000 2.386 38 L HA 0.705 5.045 4.340 -0.000 0.000 0.271 38 L C -0.814 176.069 176.870 0.021 0.000 0.993 38 L CA -0.785 54.063 54.840 0.014 0.000 0.819 38 L CB 2.283 44.353 42.059 0.018 0.000 1.294 38 L HN 0.571 nan 8.230 nan 0.000 0.414 39 L N 3.845 125.080 121.223 0.020 0.000 2.313 39 L HA 0.600 4.939 4.340 -0.000 0.000 0.283 39 L C -1.219 175.672 176.870 0.035 0.000 1.013 39 L CA -0.687 54.171 54.840 0.030 0.000 0.816 39 L CB 1.792 43.860 42.059 0.016 0.000 1.236 39 L HN 0.512 nan 8.230 nan 0.000 0.419 40 L N 6.071 127.322 121.223 0.047 0.000 2.307 40 L HA 0.585 4.925 4.340 -0.000 0.000 0.284 40 L C -1.145 175.760 176.870 0.057 0.000 1.023 40 L CA 0.040 54.910 54.840 0.049 0.000 0.810 40 L CB 1.499 43.587 42.059 0.048 0.000 1.231 40 L HN 0.786 nan 8.230 nan 0.000 0.423 41 C N 7.241 126.574 119.300 0.055 0.000 2.381 41 C HA 0.704 5.164 4.460 -0.000 0.000 0.328 41 C C -1.057 173.977 174.990 0.073 0.000 1.190 41 C CA -0.538 58.519 59.018 0.064 0.000 1.369 41 C CB 0.210 27.980 27.740 0.050 0.000 2.029 41 C HN 0.980 nan 8.230 nan 0.000 0.448 42 N N 4.139 122.891 118.700 0.087 0.000 2.284 42 N HA 0.612 5.352 4.740 -0.000 0.000 0.289 42 N C -0.799 174.789 175.510 0.130 0.000 1.179 42 N CA -0.445 52.664 53.050 0.099 0.000 0.774 42 N CB 2.191 40.725 38.487 0.078 0.000 1.548 42 N HN 0.768 nan 8.380 nan 0.000 0.473 43 A N 1.640 124.556 122.820 0.160 0.000 2.488 43 A HA 0.237 4.557 4.320 -0.000 0.000 0.249 43 A C 1.203 178.877 177.584 0.150 0.000 1.083 43 A CA -0.269 51.899 52.037 0.218 0.000 0.768 43 A CB -0.075 19.073 19.000 0.247 0.000 1.017 43 A HN 0.829 nan 8.150 nan 0.000 0.496 44 M N 1.959 121.649 119.600 0.151 0.000 2.556 44 M HA 0.062 4.542 4.480 -0.000 0.000 0.245 44 M C 0.029 176.225 176.300 -0.173 0.000 1.128 44 M CA 0.676 55.976 55.300 0.001 0.000 1.069 44 M CB -0.141 32.442 32.600 -0.029 0.000 1.469 44 M HN 0.697 nan 8.290 nan 0.000 0.494 45 H N 0.478 119.582 119.070 0.058 0.000 2.529 45 H HA 0.292 4.848 4.556 -0.000 0.000 0.348 45 H C 0.651 175.997 175.328 0.029 0.000 1.152 45 H CA -0.363 55.706 56.048 0.035 0.000 1.202 45 H CB 1.954 31.735 29.762 0.032 0.000 1.562 45 H HN 0.220 nan 8.280 nan 0.000 0.515 46 I N -0.949 119.674 120.570 0.088 0.000 3.810 46 I HA 0.075 4.245 4.170 -0.000 0.000 0.322 46 I C 0.647 176.709 176.117 -0.091 0.000 1.288 46 I CA 0.155 61.480 61.300 0.042 0.000 1.143 46 I CB -0.023 38.034 38.000 0.096 0.000 1.012 46 I HN 0.318 nan 8.210 nan 0.000 0.423 47 T N -1.691 112.800 114.554 -0.105 0.000 3.252 47 T HA 0.758 5.108 4.350 -0.000 0.000 0.286 47 T C 0.189 174.911 174.700 0.037 0.000 1.013 47 T CA -0.001 61.994 62.100 -0.174 0.000 0.914 47 T CB 0.258 68.961 68.868 -0.276 0.000 1.131 47 T HN 0.374 nan 8.240 nan 0.000 0.529 48 A N 0.397 123.264 122.820 0.079 0.000 2.593 48 A HA 0.879 5.199 4.320 -0.000 0.000 0.290 48 A C -0.795 176.831 177.584 0.069 0.000 1.126 48 A CA -0.791 51.240 52.037 -0.008 0.000 0.695 48 A CB 1.651 20.603 19.000 -0.080 0.000 1.290 48 A HN 0.232 nan 8.150 nan 0.000 0.414 49 S N -1.006 114.666 115.700 -0.047 0.000 2.599 49 S HA 0.732 5.202 4.470 -0.000 0.000 0.287 49 S C -1.125 173.537 174.600 0.103 0.000 1.105 49 S CA -0.493 57.772 58.200 0.107 0.000 0.899 49 S CB 1.859 65.202 63.200 0.238 0.000 1.100 49 S HN 0.871 nan 8.310 nan 0.000 0.482 50 V N 3.397 123.409 119.914 0.163 0.000 2.487 50 V HA 0.760 4.879 4.120 -0.000 0.000 0.298 50 V C -1.010 175.177 176.094 0.156 0.000 1.028 50 V CA -0.571 61.792 62.300 0.105 0.000 0.860 50 V CB 0.695 32.573 31.823 0.091 0.000 0.991 50 V HN 0.829 nan 8.190 nan 0.000 0.427 51 F N 3.406 123.332 119.950 -0.040 0.000 2.685 51 F HA 0.826 5.352 4.527 -0.000 0.000 0.315 51 F C -1.308 174.508 175.800 0.027 0.000 1.126 51 F CA -1.412 56.566 58.000 -0.036 0.000 0.950 51 F CB 1.559 40.484 39.000 -0.125 0.000 1.360 51 F HN 0.252 nan 8.300 nan 0.000 0.469 52 I N 2.489 123.163 120.570 0.173 0.000 2.406 52 I HA 0.428 4.598 4.170 -0.000 0.000 0.290 52 I C -0.459 175.854 176.117 0.326 0.000 0.999 52 I CA -0.288 61.102 61.300 0.149 0.000 1.124 52 I CB 1.481 39.548 38.000 0.113 0.000 1.289 52 I HN 0.751 nan 8.210 nan 0.000 0.441 53 N N 2.994 121.922 118.700 0.381 0.000 3.575 53 N HA 0.157 4.897 4.740 -0.000 0.000 0.343 53 N C -1.825 173.957 175.510 0.454 0.000 1.574 53 N CA -0.546 52.747 53.050 0.406 0.000 0.832 53 N CB 1.278 40.047 38.487 0.470 0.000 2.151 53 N HN 0.403 nan 8.380 nan 0.000 0.552 54 D N 0.773 121.409 120.400 0.394 0.000 2.302 54 D HA 0.150 4.790 4.640 -0.000 0.000 0.248 54 D C -0.961 175.590 176.300 0.418 0.000 1.094 54 D CA 0.292 54.498 54.000 0.342 0.000 0.897 54 D CB 0.644 41.547 40.800 0.172 0.000 1.200 54 D HN 0.245 nan 8.370 nan 0.000 0.429 55 D N 2.694 123.361 120.400 0.444 0.000 2.522 55 D HA 0.126 4.765 4.640 -0.000 0.000 0.218 55 D C -0.937 175.401 176.300 0.064 0.000 1.149 55 D CA -0.086 54.181 54.000 0.446 0.000 0.981 55 D CB -0.056 41.047 40.800 0.506 0.000 1.041 55 D HN 0.179 nan 8.370 nan 0.000 0.518 56 E N 3.652 123.706 120.200 -0.243 0.000 2.278 56 E HA 0.211 4.561 4.350 -0.000 0.000 0.272 56 E C -2.229 174.126 176.600 -0.408 0.000 0.890 56 E CA -1.793 54.472 56.400 -0.225 0.000 0.770 56 E CB 2.375 31.995 29.700 -0.134 0.000 1.212 56 E HN 0.072 nan 8.360 nan 0.000 0.415 57 P HA -0.068 nan 4.420 nan 0.000 0.217 57 P C 1.203 178.484 177.300 -0.032 0.000 1.150 57 P CA 1.210 64.238 63.100 -0.121 0.000 0.832 57 P CB 0.224 31.913 31.700 -0.018 0.000 0.787 58 G N 0.640 109.411 108.800 -0.048 0.000 2.446 58 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 58 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 58 G C 1.531 176.454 174.900 0.038 0.000 1.168 58 G CA 0.669 45.764 45.100 -0.008 0.000 0.771 58 G HN 0.242 nan 8.290 nan 0.000 0.551 59 L N 0.061 121.277 121.223 -0.013 0.000 2.093 59 L HA 0.037 4.377 4.340 -0.000 0.000 0.208 59 L C 2.628 179.652 176.870 0.257 0.000 1.085 59 L CA 1.877 56.732 54.840 0.025 0.000 0.755 59 L CB -0.699 41.374 42.059 0.024 0.000 0.904 59 L HN 0.441 nan 8.230 nan 0.000 0.435 60 H N -2.590 116.614 119.070 0.225 0.000 2.352 60 H HA -0.240 4.316 4.556 -0.000 0.000 0.299 60 H C 2.127 177.506 175.328 0.085 0.000 1.097 60 H CA 1.272 57.458 56.048 0.230 0.000 1.311 60 H CB -0.048 29.802 29.762 0.145 0.000 1.377 60 H HN 0.531 nan 8.280 nan 0.000 0.504 61 H N 0.935 120.085 119.070 0.133 0.000 2.319 61 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 61 H C 1.644 176.997 175.328 0.042 0.000 1.092 61 H CA 1.930 58.007 56.048 0.049 0.000 1.302 61 H CB -0.050 29.724 29.762 0.021 0.000 1.373 61 H HN 0.284 nan 8.280 nan 0.000 0.497 62 D N -0.208 120.213 120.400 0.036 0.000 2.117 62 D HA -0.154 4.485 4.640 -0.000 0.000 0.197 62 D C 1.994 178.252 176.300 -0.069 0.000 0.987 62 D CA 0.963 54.910 54.000 -0.088 0.000 0.829 62 D CB -0.498 40.197 40.800 -0.175 0.000 0.961 62 D HN 0.367 nan 8.370 nan 0.000 0.460 63 F N 1.132 121.116 119.950 0.057 0.000 2.134 63 F HA -0.134 4.393 4.527 -0.000 0.000 0.299 63 F C 2.455 178.308 175.800 0.088 0.000 1.097 63 F CA 1.081 59.185 58.000 0.172 0.000 1.264 63 F CB -0.490 38.688 39.000 0.297 0.000 1.001 63 F HN -0.081 nan 8.300 nan 0.000 0.479 64 E N 0.560 120.806 120.200 0.077 0.000 2.038 64 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 64 E C 2.107 178.675 176.600 -0.052 0.000 1.000 64 E CA 1.877 58.242 56.400 -0.059 0.000 0.803 64 E CB -0.706 28.890 29.700 -0.173 0.000 0.750 64 E HN 0.153 nan 8.360 nan 0.000 0.448 65 V N -0.138 119.699 119.914 -0.128 0.000 2.343 65 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 65 V C 2.060 178.190 176.094 0.060 0.000 1.051 65 V CA 1.965 64.212 62.300 -0.088 0.000 1.036 65 V CB -0.775 30.954 31.823 -0.157 0.000 0.654 65 V HN 0.518 nan 8.190 nan 0.000 0.451 66 W N 0.454 121.698 121.300 -0.093 0.000 2.381 66 W HA -0.102 4.558 4.660 -0.000 0.000 0.301 66 W C 2.111 178.604 176.519 -0.044 0.000 1.205 66 W CA 1.419 58.728 57.345 -0.060 0.000 1.285 66 W CB -0.307 29.118 29.460 -0.058 0.000 1.133 66 W HN 0.152 nan 8.180 nan 0.000 0.521 67 L N 0.343 121.565 121.223 -0.002 0.000 2.141 67 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 67 L C 2.553 179.294 176.870 -0.216 0.000 1.094 67 L CA 1.201 55.894 54.840 -0.246 0.000 0.763 67 L CB -0.777 41.180 42.059 -0.170 0.000 0.908 67 L HN -0.094 nan 8.230 nan 0.000 0.437 68 E N 0.424 120.556 120.200 -0.114 0.000 2.150 68 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 68 E C 2.110 178.654 176.600 -0.095 0.000 0.985 68 E CA 0.930 57.275 56.400 -0.090 0.000 0.814 68 E CB 0.092 29.758 29.700 -0.057 0.000 0.752 68 E HN 0.471 nan 8.360 nan 0.000 0.466 69 K N 0.262 120.599 120.400 -0.104 0.000 2.025 69 K HA -0.019 4.301 4.320 -0.000 0.000 0.207 69 K C 2.321 178.827 176.600 -0.157 0.000 1.049 69 K CA 0.735 56.962 56.287 -0.100 0.000 0.933 69 K CB -0.054 32.413 32.500 -0.056 0.000 0.714 69 K HN 0.111 nan 8.250 nan 0.000 0.438 70 L N -0.174 120.879 121.223 -0.283 0.000 2.179 70 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 70 L C 0.934 177.681 176.870 -0.205 0.000 1.096 70 L CA 0.357 55.012 54.840 -0.308 0.000 0.779 70 L CB 0.086 41.813 42.059 -0.554 0.000 0.922 70 L HN 0.050 nan 8.230 nan 0.000 0.443 71 A N 0.121 122.830 122.820 -0.184 0.000 3.300 71 A HA 0.416 4.736 4.320 -0.000 0.000 0.300 71 A C -2.589 174.976 177.584 -0.032 0.000 1.099 71 A CA -0.942 51.035 52.037 -0.100 0.000 0.846 71 A CB -0.099 18.783 19.000 -0.196 0.000 1.255 71 A HN -0.151 nan 8.150 nan 0.000 0.519 72 P HA -0.005 nan 4.420 nan 0.000 0.265 72 P C 0.682 178.061 177.300 0.132 0.000 1.193 72 P CA 0.341 63.461 63.100 0.034 0.000 0.765 72 P CB 1.058 32.757 31.700 -0.002 0.000 0.823 73 E N 3.126 123.366 120.200 0.066 0.000 2.058 73 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 73 E C 0.068 176.706 176.600 0.064 0.000 0.997 73 E CA 1.252 57.720 56.400 0.114 0.000 0.801 73 E CB 0.197 29.937 29.700 0.066 0.000 0.746 73 E HN 0.439 nan 8.360 nan 0.000 0.450 74 K N 0.714 121.044 120.400 -0.117 0.000 2.340 74 K HA 0.370 4.690 4.320 -0.000 0.000 0.244 74 K C -2.568 173.917 176.600 -0.192 0.000 0.973 74 K CA -2.215 53.888 56.287 -0.308 0.000 0.828 74 K CB 1.804 34.057 32.500 -0.411 0.000 1.226 74 K HN 0.009 nan 8.250 nan 0.000 0.437 75 P HA 0.021 nan 4.420 nan 0.000 0.275 75 P C -0.063 177.131 177.300 -0.177 0.000 1.228 75 P CA -0.056 62.899 63.100 -0.242 0.000 0.786 75 P CB 0.382 31.994 31.700 -0.147 0.000 0.927 76 Y N 0.786 121.105 120.300 0.033 0.000 2.256 76 Y HA -0.215 4.334 4.550 -0.000 0.000 0.288 76 Y C 2.754 178.687 175.900 0.054 0.000 1.155 76 Y CA 2.027 60.184 58.100 0.095 0.000 1.203 76 Y CB -1.552 36.957 38.460 0.082 0.000 0.980 76 Y HN 0.404 nan 8.280 nan 0.000 0.530 77 S N 0.456 116.229 115.700 0.122 0.000 2.469 77 S HA -0.264 4.206 4.470 -0.000 0.000 0.238 77 S C 1.707 176.282 174.600 -0.042 0.000 0.998 77 S CA 1.147 59.374 58.200 0.045 0.000 0.957 77 S CB -0.746 62.463 63.200 0.014 0.000 0.764 77 S HN 0.768 nan 8.310 nan 0.000 0.514 78 Q N -0.414 119.278 119.800 -0.180 0.000 2.436 78 Q HA 0.008 4.348 4.340 -0.000 0.000 0.209 78 Q C -0.581 175.194 176.000 -0.374 0.000 0.965 78 Q CA 0.468 56.062 55.803 -0.347 0.000 0.910 78 Q CB -0.364 28.032 28.738 -0.570 0.000 0.980 78 Q HN 0.686 nan 8.270 nan 0.000 0.491 79 Y N 0.884 121.217 120.300 0.053 0.000 2.335 79 Y HA 0.351 4.901 4.550 -0.000 0.000 0.338 79 Y C 0.683 176.619 175.900 0.061 0.000 0.977 79 Y CA -1.307 56.830 58.100 0.061 0.000 1.114 79 Y CB 1.681 40.199 38.460 0.096 0.000 1.182 79 Y HN -0.151 nan 8.280 nan 0.000 0.463 80 K N 0.604 121.123 120.400 0.200 0.000 2.209 80 K HA -0.227 4.093 4.320 -0.000 0.000 0.204 80 K C 1.393 178.069 176.600 0.126 0.000 1.048 80 K CA 1.385 57.744 56.287 0.121 0.000 0.940 80 K CB -0.053 32.496 32.500 0.082 0.000 0.729 80 K HN 0.736 nan 8.250 nan 0.000 0.451 81 H N 1.563 120.666 119.070 0.055 0.000 2.457 81 H HA -0.047 4.509 4.556 -0.000 0.000 0.297 81 H C 1.180 176.521 175.328 0.022 0.000 1.092 81 H CA 1.387 57.432 56.048 -0.005 0.000 1.309 81 H CB 0.096 29.805 29.762 -0.089 0.000 1.382 81 H HN 0.116 nan 8.280 nan 0.000 0.535 82 N N 0.133 118.862 118.700 0.048 0.000 2.398 82 N HA -0.055 4.685 4.740 -0.000 0.000 0.188 82 N C 0.598 176.092 175.510 -0.026 0.000 1.122 82 N CA 0.404 53.447 53.050 -0.012 0.000 0.866 82 N CB 0.177 38.747 38.487 0.138 0.000 0.970 82 N HN 0.420 nan 8.380 nan 0.000 0.462 83 D N -0.232 120.156 120.400 -0.020 0.000 2.264 83 D HA -0.066 4.574 4.640 -0.000 0.000 0.208 83 D C 1.165 177.447 176.300 -0.031 0.000 0.966 83 D CA 1.083 55.078 54.000 -0.009 0.000 0.864 83 D CB 0.020 40.821 40.800 0.001 0.000 0.933 83 D HN 0.340 nan 8.370 nan 0.000 0.499 84 T N -3.831 110.684 114.554 -0.065 0.000 3.248 84 T HA 0.510 4.860 4.350 -0.000 0.000 0.271 84 T C 1.261 175.918 174.700 -0.072 0.000 1.005 84 T CA 0.195 62.258 62.100 -0.061 0.000 0.902 84 T CB 0.709 69.538 68.868 -0.064 0.000 1.102 84 T HN 0.111 nan 8.240 nan 0.000 0.548 85 G N 0.801 109.554 108.800 -0.078 0.000 2.231 85 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.206 85 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.206 85 G C -0.071 174.759 174.900 -0.117 0.000 0.996 85 G CA -0.479 44.572 45.100 -0.082 0.000 0.645 85 G HN 0.525 nan 8.290 nan 0.000 0.498 86 E N 0.984 121.099 120.200 -0.143 0.000 2.408 86 E HA 0.392 4.742 4.350 -0.000 0.000 0.259 86 E C 0.559 177.053 176.600 -0.177 0.000 1.110 86 E CA 0.771 57.080 56.400 -0.152 0.000 0.929 86 E CB 0.852 30.427 29.700 -0.207 0.000 0.971 86 E HN 0.564 nan 8.360 nan 0.000 0.438 87 D N -0.818 119.460 120.400 -0.202 0.000 2.582 87 D HA -0.049 4.591 4.640 -0.000 0.000 0.246 87 D C 0.289 176.540 176.300 -0.082 0.000 1.334 87 D CA -0.247 53.529 54.000 -0.372 0.000 0.805 87 D CB -0.340 39.865 40.800 -0.993 0.000 1.087 87 D HN 0.257 nan 8.370 nan 0.000 0.499 88 N N 0.463 119.200 118.700 0.061 0.000 2.251 88 N HA 0.222 4.962 4.740 -0.000 0.000 0.217 88 N C 1.421 177.069 175.510 0.229 0.000 1.124 88 N CA 0.210 53.337 53.050 0.130 0.000 0.843 88 N CB 0.247 38.790 38.487 0.093 0.000 1.024 88 N HN 0.124 nan 8.380 nan 0.000 0.501 89 A N 1.907 124.862 122.820 0.226 0.000 1.927 89 A HA -0.289 4.030 4.320 -0.000 0.000 0.220 89 A C 1.905 179.317 177.584 -0.287 0.000 1.185 89 A CA 2.009 54.044 52.037 -0.003 0.000 0.639 89 A CB -0.797 18.087 19.000 -0.192 0.000 0.820 89 A HN 0.633 nan 8.150 nan 0.000 0.451 90 D N 0.251 120.441 120.400 -0.350 0.000 2.182 90 D HA -0.094 4.546 4.640 -0.000 0.000 0.201 90 D C 1.836 178.021 176.300 -0.192 0.000 0.986 90 D CA 1.486 55.300 54.000 -0.310 0.000 0.847 90 D CB -0.473 40.281 40.800 -0.078 0.000 0.942 90 D HN 0.425 nan 8.370 nan 0.000 0.467 91 A N 0.885 123.646 122.820 -0.097 0.000 1.969 91 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 91 A C 2.131 179.616 177.584 -0.164 0.000 1.169 91 A CA 1.074 53.052 52.037 -0.099 0.000 0.635 91 A CB -0.878 18.099 19.000 -0.039 0.000 0.810 91 A HN 0.359 nan 8.150 nan 0.000 0.445 92 H N -0.137 118.845 119.070 -0.147 0.000 2.389 92 H HA -0.026 4.530 4.556 -0.000 0.000 0.299 92 H C 1.999 177.215 175.328 -0.186 0.000 1.081 92 H CA 1.580 57.535 56.048 -0.155 0.000 1.345 92 H CB -0.145 29.480 29.762 -0.228 0.000 1.393 92 H HN 0.429 nan 8.280 nan 0.000 0.520 93 L N 0.624 121.776 121.223 -0.118 0.000 2.044 93 L HA -0.136 4.204 4.340 -0.000 0.000 0.205 93 L C 2.562 179.273 176.870 -0.266 0.000 1.075 93 L CA 1.056 55.786 54.840 -0.183 0.000 0.747 93 L CB -0.354 41.580 42.059 -0.209 0.000 0.903 93 L HN 0.117 nan 8.230 nan 0.000 0.435 94 K N 0.489 120.652 120.400 -0.395 0.000 2.063 94 K HA -0.234 4.085 4.320 -0.000 0.000 0.208 94 K C 2.192 178.403 176.600 -0.648 0.000 1.048 94 K CA 1.867 57.744 56.287 -0.683 0.000 0.928 94 K CB -0.214 31.608 32.500 -1.130 0.000 0.713 94 K HN 0.208 nan 8.250 nan 0.000 0.442 95 R N 1.037 121.309 120.500 -0.379 0.000 2.115 95 R HA -0.058 4.282 4.340 -0.000 0.000 0.230 95 R C 1.816 178.089 176.300 -0.046 0.000 1.111 95 R CA 2.050 58.137 56.100 -0.022 0.000 0.976 95 R CB -1.181 29.200 30.300 0.135 0.000 0.870 95 R HN -0.054 nan 8.270 nan 0.000 0.445 96 T N 1.753 116.251 114.554 -0.092 0.000 2.746 96 T HA -0.024 4.326 4.350 -0.000 0.000 0.267 96 T C 1.694 176.349 174.700 -0.075 0.000 1.039 96 T CA 1.493 63.555 62.100 -0.064 0.000 1.142 96 T CB -0.140 68.685 68.868 -0.071 0.000 0.866 96 T HN 0.072 nan 8.240 nan 0.000 0.444 97 I N 1.162 121.647 120.570 -0.143 0.000 2.179 97 I HA -0.104 4.066 4.170 -0.000 0.000 0.242 97 I C 2.272 178.355 176.117 -0.055 0.000 1.088 97 I CA 1.499 62.723 61.300 -0.127 0.000 1.357 97 I CB -0.915 36.923 38.000 -0.269 0.000 1.051 97 I HN 0.277 nan 8.210 nan 0.000 0.409 98 M N -0.072 119.468 119.600 -0.100 0.000 2.349 98 M HA 0.165 4.645 4.480 -0.000 0.000 0.266 98 M C 1.071 177.359 176.300 -0.019 0.000 1.076 98 M CA 0.702 55.915 55.300 -0.145 0.000 1.126 98 M CB -1.148 31.287 32.600 -0.276 0.000 1.392 98 M HN 0.345 nan 8.290 nan 0.000 0.440 99 G N 0.320 109.139 108.800 0.030 0.000 2.629 99 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.686 99 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.686 99 G C 0.173 175.132 174.900 0.100 0.000 1.232 99 G CA -0.062 45.079 45.100 0.068 0.000 0.803 99 G HN 0.373 nan 8.290 nan 0.000 0.638 100 R N 0.491 121.043 120.500 0.086 0.000 2.093 100 R HA 0.119 4.459 4.340 -0.000 0.000 0.224 100 R C 0.958 177.320 176.300 0.103 0.000 1.101 100 R CA 1.911 58.067 56.100 0.093 0.000 0.979 100 R CB -0.027 30.316 30.300 0.070 0.000 0.877 100 R HN 0.823 nan 8.270 nan 0.000 0.441 101 E N 0.102 120.358 120.200 0.094 0.000 2.413 101 E HA 0.321 4.671 4.350 -0.000 0.000 0.277 101 E C -1.243 175.406 176.600 0.082 0.000 0.958 101 E CA -0.995 55.455 56.400 0.084 0.000 0.779 101 E CB 2.137 31.877 29.700 0.067 0.000 1.278 101 E HN -0.002 nan 8.360 nan 0.000 0.456 102 V N -1.340 118.614 119.914 0.067 0.000 2.864 102 V HA 0.783 4.903 4.120 -0.000 0.000 0.314 102 V C -0.712 175.409 176.094 0.046 0.000 1.073 102 V CA -0.781 61.554 62.300 0.058 0.000 0.956 102 V CB 1.643 33.493 31.823 0.046 0.000 1.023 102 V HN 0.528 nan 8.190 nan 0.000 0.435 103 V N 4.710 124.649 119.914 0.042 0.000 2.487 103 V HA 0.599 4.719 4.120 -0.000 0.000 0.298 103 V C -0.339 175.771 176.094 0.028 0.000 1.028 103 V CA -0.275 62.046 62.300 0.034 0.000 0.860 103 V CB 1.477 33.320 31.823 0.034 0.000 0.991 103 V HN 0.837 nan 8.190 nan 0.000 0.427 104 I N 3.426 124.009 120.570 0.020 0.000 2.498 104 I HA 0.682 4.852 4.170 -0.000 0.000 0.290 104 I C 0.455 176.576 176.117 0.006 0.000 1.032 104 I CA -0.778 60.529 61.300 0.012 0.000 1.073 104 I CB 2.064 40.066 38.000 0.003 0.000 1.251 104 I HN 0.672 nan 8.210 nan 0.000 0.426 105 A N 7.092 129.914 122.820 0.004 0.000 2.425 105 A HA 0.540 4.860 4.320 -0.000 0.000 0.249 105 A C -0.327 177.251 177.584 -0.010 0.000 1.084 105 A CA -0.060 51.976 52.037 -0.001 0.000 0.781 105 A CB 0.129 19.128 19.000 -0.001 0.000 1.019 105 A HN 0.503 nan 8.150 nan 0.000 0.490 106 I N 2.364 122.926 120.570 -0.012 0.000 2.339 106 I HA 0.404 4.574 4.170 -0.000 0.000 0.290 106 I C 0.063 176.168 176.117 -0.020 0.000 0.994 106 I CA 0.185 61.472 61.300 -0.022 0.000 1.191 106 I CB 0.734 38.718 38.000 -0.027 0.000 1.343 106 I HN 0.544 nan 8.210 nan 0.000 0.458 107 T N 4.534 119.074 114.554 -0.023 0.000 2.928 107 T HA 0.245 4.595 4.350 -0.000 0.000 0.296 107 T C -0.426 174.259 174.700 -0.025 0.000 1.000 107 T CA -0.433 61.654 62.100 -0.021 0.000 0.989 107 T CB 1.486 70.342 68.868 -0.019 0.000 1.005 107 T HN 0.557 nan 8.240 nan 0.000 0.442 108 D N 2.882 123.268 120.400 -0.023 0.000 2.686 108 D HA -0.195 4.445 4.640 -0.000 0.000 0.235 108 D C 0.774 177.055 176.300 -0.031 0.000 1.160 108 D CA 0.762 54.747 54.000 -0.025 0.000 0.645 108 D CB -0.560 40.226 40.800 -0.024 0.000 1.039 108 D HN 0.765 nan 8.370 nan 0.000 0.423 109 R N -2.779 117.700 120.500 -0.035 0.000 3.989 109 R HA -0.205 4.135 4.340 -0.000 0.000 0.377 109 R C 0.092 176.361 176.300 -0.052 0.000 1.158 109 R CA 1.189 57.261 56.100 -0.046 0.000 1.035 109 R CB -0.750 29.523 30.300 -0.044 0.000 1.557 109 R HN 0.223 nan 8.270 nan 0.000 0.551 110 K N 0.377 120.749 120.400 -0.046 0.000 2.477 110 K HA 0.423 4.743 4.320 -0.000 0.000 0.255 110 K C 0.259 176.833 176.600 -0.044 0.000 0.952 110 K CA -0.918 55.340 56.287 -0.049 0.000 0.826 110 K CB 1.158 33.632 32.500 -0.045 0.000 1.331 110 K HN -0.047 nan 8.250 nan 0.000 0.437 111 M N 1.491 121.063 119.600 -0.046 0.000 2.252 111 M HA -0.028 4.452 4.480 -0.000 0.000 0.348 111 M C 0.192 176.470 176.300 -0.035 0.000 1.334 111 M CA 0.469 55.746 55.300 -0.038 0.000 1.071 111 M CB 0.116 32.691 32.600 -0.041 0.000 1.763 111 M HN 0.295 nan 8.290 nan 0.000 0.452 112 D N 5.405 125.788 120.400 -0.027 0.000 2.500 112 D HA 0.420 5.060 4.640 -0.000 0.000 0.219 112 D C -1.189 175.098 176.300 -0.023 0.000 1.137 112 D CA 0.044 54.029 54.000 -0.025 0.000 0.946 112 D CB 0.018 40.807 40.800 -0.018 0.000 1.022 112 D HN 0.449 nan 8.370 nan 0.000 0.518 113 L N 1.373 122.576 121.223 -0.033 0.000 2.333 113 L HA 0.639 4.979 4.340 -0.000 0.000 0.269 113 L C 1.342 178.184 176.870 -0.048 0.000 1.010 113 L CA -1.253 53.568 54.840 -0.031 0.000 0.818 113 L CB 2.031 44.069 42.059 -0.036 0.000 1.306 113 L HN 0.194 nan 8.230 nan 0.000 0.430 114 G N 0.489 109.268 108.800 -0.035 0.000 2.621 114 G HA2 0.285 4.245 3.960 -0.000 0.000 0.271 114 G HA3 0.285 4.245 3.960 -0.000 0.000 0.271 114 G C -1.576 173.237 174.900 -0.145 0.000 1.236 114 G CA -0.718 44.345 45.100 -0.061 0.000 0.958 114 G HN 0.524 nan 8.290 nan 0.000 0.512 115 P HA -0.052 nan 4.420 nan 0.000 0.220 115 P C 0.409 177.197 177.300 -0.854 0.000 1.148 115 P CA 1.350 64.055 63.100 -0.659 0.000 0.803 115 P CB 0.157 31.338 31.700 -0.865 0.000 0.782 116 W N 0.050 121.375 121.300 0.041 0.000 2.862 116 W HA 0.250 4.910 4.660 -0.000 0.000 0.376 116 W C 0.241 176.807 176.519 0.078 0.000 1.028 116 W CA -0.513 56.868 57.345 0.059 0.000 1.757 116 W CB 0.260 29.759 29.460 0.064 0.000 1.128 116 W HN -0.176 nan 8.180 nan 0.000 0.566 117 E N 2.416 122.721 120.200 0.175 0.000 2.351 117 E HA 0.076 4.426 4.350 -0.000 0.000 0.266 117 E C 0.203 176.864 176.600 0.102 0.000 1.031 117 E CA 0.439 56.924 56.400 0.142 0.000 0.911 117 E CB 0.567 30.311 29.700 0.073 0.000 0.986 117 E HN -0.053 nan 8.360 nan 0.000 0.446 118 Q N 1.593 121.468 119.800 0.126 0.000 2.372 118 Q HA 0.386 4.726 4.340 -0.000 0.000 0.273 118 Q C -0.814 175.081 176.000 -0.176 0.000 1.078 118 Q CA -0.851 54.931 55.803 -0.036 0.000 0.806 118 Q CB 2.571 31.303 28.738 -0.010 0.000 1.332 118 Q HN 0.285 nan 8.270 nan 0.000 0.435 119 V N 2.649 122.341 119.914 -0.370 0.000 2.439 119 V HA 0.509 4.628 4.120 -0.000 0.000 0.282 119 V C -0.532 175.100 176.094 -0.770 0.000 1.039 119 V CA -0.342 61.723 62.300 -0.392 0.000 0.913 119 V CB 0.430 32.116 31.823 -0.228 0.000 0.983 119 V HN 0.535 nan 8.190 nan 0.000 0.460 120 F N 3.036 122.615 119.950 -0.618 0.000 2.532 120 F HA 0.487 5.014 4.527 -0.000 0.000 0.321 120 F C -0.419 175.004 175.800 -0.628 0.000 1.089 120 F CA -0.816 56.727 58.000 -0.762 0.000 0.926 120 F CB 1.676 39.813 39.000 -1.438 0.000 1.168 120 F HN 0.473 nan 8.300 nan 0.000 0.459 121 Y N 1.645 121.712 120.300 -0.389 0.000 2.350 121 Y HA 0.577 5.127 4.550 -0.000 0.000 0.340 121 Y C 0.119 175.841 175.900 -0.296 0.000 1.006 121 Y CA -1.340 56.516 58.100 -0.406 0.000 1.166 121 Y CB 1.102 39.107 38.460 -0.758 0.000 1.168 121 Y HN 0.607 nan 8.280 nan 0.000 0.502 122 G N 5.602 113.997 108.800 -0.675 0.000 2.547 122 G HA2 0.305 4.265 3.960 -0.000 0.000 0.327 122 G HA3 0.305 4.265 3.960 -0.000 0.000 0.327 122 G C -1.099 172.994 174.900 -1.345 0.000 1.118 122 G CA -0.610 44.086 45.100 -0.674 0.000 1.022 122 G HN 0.602 nan 8.290 nan 0.000 0.464 123 E N 2.185 121.674 120.200 -1.185 0.000 2.194 123 E HA 0.448 4.798 4.350 -0.000 0.000 0.284 123 E C -0.322 175.760 176.600 -0.863 0.000 1.035 123 E CA -0.637 55.190 56.400 -0.956 0.000 0.836 123 E CB 0.573 29.992 29.700 -0.469 0.000 1.070 123 E HN 0.333 nan 8.360 nan 0.000 0.401 124 F N 1.894 121.749 119.950 -0.159 0.000 2.706 124 F HA 0.286 4.813 4.527 -0.000 0.000 0.308 124 F C 0.337 176.081 175.800 -0.094 0.000 1.095 124 F CA -0.411 57.523 58.000 -0.109 0.000 1.244 124 F CB 0.717 39.651 39.000 -0.111 0.000 1.063 124 F HN 0.399 nan 8.300 nan 0.000 0.582 125 D N 0.103 120.502 120.400 -0.003 0.000 2.978 125 D HA 0.324 4.964 4.640 -0.000 0.000 0.268 125 D C 0.377 176.637 176.300 -0.068 0.000 1.252 125 D CA 0.025 54.013 54.000 -0.021 0.000 0.771 125 D CB -0.083 40.700 40.800 -0.029 0.000 1.361 125 D HN 0.130 nan 8.370 nan 0.000 0.558 126 G N 0.512 109.267 108.800 -0.076 0.000 2.630 126 G HA2 0.452 4.412 3.960 -0.000 0.000 0.223 126 G HA3 0.452 4.412 3.960 -0.000 0.000 0.223 126 G C 0.632 175.435 174.900 -0.161 0.000 1.434 126 G CA -0.537 44.497 45.100 -0.111 0.000 1.057 126 G HN 0.451 nan 8.290 nan 0.000 0.570 127 M N -0.967 118.486 119.600 -0.245 0.000 2.751 127 M HA -0.157 4.323 4.480 -0.000 0.000 0.199 127 M C 0.152 176.127 176.300 -0.543 0.000 0.550 127 M CA 1.069 56.163 55.300 -0.344 0.000 0.640 127 M CB -1.668 30.872 32.600 -0.099 0.000 2.351 127 M HN 0.794 nan 8.290 nan 0.000 0.613 128 R N -0.970 119.110 120.500 -0.700 0.000 2.692 128 R HA 0.710 5.050 4.340 -0.000 0.000 0.269 128 R C -3.294 172.822 176.300 -0.307 0.000 1.030 128 R CA -1.753 54.099 56.100 -0.414 0.000 0.882 128 R CB 1.247 31.444 30.300 -0.172 0.000 1.250 128 R HN -0.160 nan 8.270 nan 0.000 0.465 129 P HA 0.190 nan 4.420 nan 0.000 0.276 129 P C -1.272 175.839 177.300 -0.315 0.000 1.253 129 P CA -0.109 62.950 63.100 -0.068 0.000 0.766 129 P CB 0.888 32.545 31.700 -0.071 0.000 0.845 130 K N 3.129 123.342 120.400 -0.311 0.000 2.444 130 K HA 0.602 4.922 4.320 -0.000 0.000 0.252 130 K C -0.058 176.413 176.600 -0.215 0.000 0.993 130 K CA -0.895 55.098 56.287 -0.491 0.000 0.847 130 K CB 2.710 34.932 32.500 -0.464 0.000 1.340 130 K HN 0.349 nan 8.250 nan 0.000 0.446 131 R N 0.512 121.014 120.500 0.003 0.000 2.744 131 R HA 0.586 4.925 4.340 -0.000 0.000 0.279 131 R C -1.182 175.228 176.300 0.183 0.000 0.977 131 R CA -1.003 55.146 56.100 0.082 0.000 0.906 131 R CB 2.035 32.350 30.300 0.025 0.000 1.197 131 R HN 0.175 nan 8.270 nan 0.000 0.463 132 V N 3.040 123.065 119.914 0.186 0.000 2.555 132 V HA 0.381 4.500 4.120 -0.000 0.000 0.302 132 V C -0.855 175.335 176.094 0.160 0.000 1.038 132 V CA -0.915 61.487 62.300 0.170 0.000 0.887 132 V CB 2.000 33.932 31.823 0.181 0.000 0.991 132 V HN 0.481 nan 8.190 nan 0.000 0.434 133 L N 5.688 126.987 121.223 0.125 0.000 2.295 133 L HA 0.702 5.042 4.340 -0.000 0.000 0.285 133 L C -0.529 176.397 176.870 0.093 0.000 1.035 133 L CA 0.109 55.009 54.840 0.099 0.000 0.806 133 L CB 1.759 43.862 42.059 0.075 0.000 1.214 133 L HN 0.445 nan 8.230 nan 0.000 0.426 134 V N 4.562 124.531 119.914 0.092 0.000 2.448 134 V HA 0.597 4.717 4.120 -0.000 0.000 0.295 134 V C -0.475 175.687 176.094 0.113 0.000 1.025 134 V CA -0.715 61.652 62.300 0.112 0.000 0.859 134 V CB 1.509 33.425 31.823 0.156 0.000 0.988 134 V HN 0.731 nan 8.190 nan 0.000 0.431 135 K N 5.074 125.539 120.400 0.108 0.000 2.471 135 K HA 0.735 5.054 4.320 -0.000 0.000 0.252 135 K C -1.488 175.182 176.600 0.116 0.000 0.938 135 K CA -0.286 56.063 56.287 0.104 0.000 0.796 135 K CB 1.448 33.983 32.500 0.059 0.000 1.161 135 K HN 0.627 nan 8.250 nan 0.000 0.425 136 I N 6.304 126.968 120.570 0.156 0.000 2.498 136 I HA 0.510 4.680 4.170 -0.000 0.000 0.290 136 I C -0.322 175.849 176.117 0.090 0.000 1.032 136 I CA -1.159 60.207 61.300 0.110 0.000 1.073 136 I CB 1.577 39.632 38.000 0.092 0.000 1.251 136 I HN 0.610 nan 8.210 nan 0.000 0.426 137 I N 2.072 122.674 120.570 0.054 0.000 2.689 137 I HA 1.064 5.234 4.170 -0.000 0.000 0.299 137 I C 0.028 176.161 176.117 0.027 0.000 1.059 137 I CA -0.283 61.042 61.300 0.042 0.000 1.055 137 I CB 2.246 40.266 38.000 0.034 0.000 1.243 137 I HN 0.743 nan 8.210 nan 0.000 0.425 138 G N 2.818 111.631 108.800 0.023 0.000 2.398 138 G HA2 0.534 4.494 3.960 -0.000 0.000 0.251 138 G HA3 0.534 4.494 3.960 -0.000 0.000 0.251 138 G C -1.301 173.605 174.900 0.010 0.000 1.277 138 G CA 0.209 45.316 45.100 0.013 0.000 0.927 138 G HN 1.089 nan 8.290 nan 0.000 0.477 139 E N 0.000 120.202 120.200 0.004 0.000 2.725 139 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 139 E CA 0.000 56.401 56.400 0.002 0.000 0.976 139 E CB 0.000 29.701 29.700 0.002 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440