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 3k55_1_M DATA FIRST_RESID 7 DATA SEQUENCE DTDLKLVSHN VYMLSTVLYP NWGQYKRADL IGQSSYIKNN DVVIFNEAFD DATA SEQUENCE NGASDKLLSN VKKEYPYQTP VLGRSQSGWD KTEGSYSSTV AEDGGVAIVS DATA SEQUENCE KYPIKEKIQH VFKSGcGFDN DSNKGFVYTK IEKNGKNVHV IGTHTQSEDS DATA SEQUENCE RcGAGHDRKI RAEQMKEISD FVKKKNIPKD ETVYIGGDLN VNKGTPEFKD DATA SEQUENCE MLKNLNVNDV LYAGHNSTWD PQSNSIAKYN YPNGKPEHLD YIFTDKDHKQ DATA SEQUENCE PKQLVNEVVT EKPKPWNDFS DHYPIKAYSK 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.279 176.300 -0.035 0.000 2.045 7 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 7 D CB 0.000 40.801 40.800 0.001 0.000 0.688 8 T N 0.470 115.016 114.554 -0.012 0.000 2.985 8 T HA 0.194 4.544 4.350 0.000 0.000 0.254 8 T C -0.808 173.912 174.700 0.034 0.000 1.021 8 T CA 0.635 62.731 62.100 -0.006 0.000 0.957 8 T CB -0.156 68.725 68.868 0.022 0.000 1.047 8 T HN 0.326 nan 8.240 nan 0.000 0.511 9 D N 1.770 122.198 120.400 0.047 0.000 2.264 9 D HA 0.447 5.087 4.640 0.000 0.000 0.250 9 D C 0.027 176.348 176.300 0.036 0.000 1.113 9 D CA -0.478 53.589 54.000 0.111 0.000 0.871 9 D CB 0.795 41.661 40.800 0.111 0.000 1.167 9 D HN 0.317 nan 8.370 nan 0.000 0.447 10 L N 0.807 122.035 121.223 0.009 0.000 2.376 10 L HA 0.480 4.820 4.340 0.000 0.000 0.267 10 L C 0.597 177.406 176.870 -0.102 0.000 1.035 10 L CA -1.220 53.541 54.840 -0.131 0.000 0.800 10 L CB 0.874 42.739 42.059 -0.324 0.000 1.290 10 L HN 0.272 nan 8.230 nan 0.000 0.462 11 K N 1.880 122.227 120.400 -0.087 0.000 2.540 11 K HA 0.462 4.782 4.320 0.000 0.000 0.218 11 K C -1.284 175.268 176.600 -0.080 0.000 1.017 11 K CA -0.480 55.776 56.287 -0.051 0.000 1.029 11 K CB 0.916 33.422 32.500 0.009 0.000 1.348 11 K HN 0.233 nan 8.250 nan 0.000 0.508 12 L N 1.071 122.202 121.223 -0.153 0.000 2.468 12 L HA 0.406 4.746 4.340 0.000 0.000 0.254 12 L C 0.050 176.853 176.870 -0.111 0.000 1.171 12 L CA -0.665 54.073 54.840 -0.169 0.000 0.809 12 L CB 0.729 42.641 42.059 -0.246 0.000 1.155 12 L HN 0.145 nan 8.230 nan 0.000 0.473 13 V N 0.191 120.020 119.914 -0.141 0.000 2.567 13 V HA 0.361 4.481 4.120 0.000 0.000 0.298 13 V C -0.430 175.564 176.094 -0.166 0.000 1.047 13 V CA -0.488 61.742 62.300 -0.117 0.000 0.880 13 V CB 1.776 33.557 31.823 -0.069 0.000 1.009 13 V HN 0.794 nan 8.190 nan 0.000 0.429 14 S N 4.049 119.680 115.700 -0.116 0.000 2.617 14 S HA 0.706 5.176 4.470 0.000 0.000 0.283 14 S C -0.763 173.831 174.600 -0.010 0.000 1.189 14 S CA -0.259 57.884 58.200 -0.094 0.000 1.036 14 S CB 0.925 64.102 63.200 -0.039 0.000 1.014 14 S HN 0.949 nan 8.310 nan 0.000 0.522 15 H N 2.928 121.921 119.070 -0.128 0.000 3.278 15 H HA 0.171 4.727 4.556 0.000 0.000 0.326 15 H C -1.102 174.230 175.328 0.005 0.000 1.113 15 H CA -0.719 55.295 56.048 -0.056 0.000 1.553 15 H CB 0.405 30.173 29.762 0.009 0.000 1.997 15 H HN 0.686 nan 8.280 nan 0.000 0.456 16 N N 3.902 122.628 118.700 0.043 0.000 2.440 16 N HA -0.042 4.698 4.740 0.000 0.000 0.265 16 N C 0.873 176.217 175.510 -0.276 0.000 1.239 16 N CA 0.483 53.455 53.050 -0.131 0.000 0.909 16 N CB 1.159 39.575 38.487 -0.118 0.000 1.066 16 N HN 0.489 nan 8.380 nan 0.000 0.474 17 V N 2.754 122.505 119.914 -0.272 0.000 3.376 17 V HA 0.213 4.333 4.120 0.000 0.000 0.313 17 V C 0.489 176.532 176.094 -0.085 0.000 1.393 17 V CA -0.501 61.626 62.300 -0.289 0.000 1.125 17 V CB -1.752 29.931 31.823 -0.234 0.000 1.037 17 V HN 0.684 nan 8.190 nan 0.000 0.440 18 Y N 1.749 121.920 120.300 -0.215 0.000 3.054 18 Y HA -0.275 4.275 4.550 0.000 0.000 0.210 18 Y C 0.445 176.245 175.900 -0.165 0.000 1.212 18 Y CA 0.659 58.658 58.100 -0.168 0.000 1.118 18 Y CB -1.180 37.205 38.460 -0.125 0.000 1.292 18 Y HN 0.522 nan 8.280 nan 0.000 0.533 19 M N 2.970 122.398 119.600 -0.288 0.000 3.028 19 M HA 0.259 4.739 4.480 0.000 0.000 0.296 19 M C -0.056 176.121 176.300 -0.206 0.000 1.314 19 M CA -0.191 54.943 55.300 -0.276 0.000 1.383 19 M CB 0.007 32.474 32.600 -0.223 0.000 1.128 19 M HN 0.164 nan 8.290 nan 0.000 0.544 20 L N 0.769 121.772 121.223 -0.366 0.000 2.473 20 L HA 0.118 4.458 4.340 0.000 0.000 0.268 20 L C 1.263 178.113 176.870 -0.034 0.000 1.215 20 L CA -0.089 54.616 54.840 -0.224 0.000 0.823 20 L CB 0.640 42.260 42.059 -0.732 0.000 1.099 20 L HN 0.549 nan 8.230 nan 0.000 0.483 21 S N 0.252 116.007 115.700 0.091 0.000 2.737 21 S HA -0.074 4.396 4.470 0.000 0.000 0.315 21 S C 1.429 176.123 174.600 0.156 0.000 1.236 21 S CA 0.005 58.278 58.200 0.121 0.000 1.093 21 S CB 0.217 63.488 63.200 0.118 0.000 0.832 21 S HN 0.800 nan 8.310 nan 0.000 0.507 22 T N 2.850 117.451 114.554 0.078 0.000 2.977 22 T HA -0.081 4.269 4.350 0.000 0.000 0.271 22 T C 1.596 176.374 174.700 0.130 0.000 1.105 22 T CA 1.272 63.435 62.100 0.106 0.000 1.116 22 T CB -0.315 68.592 68.868 0.065 0.000 0.878 22 T HN 0.453 nan 8.240 nan 0.000 0.509 23 V N 0.840 120.812 119.914 0.098 0.000 2.379 23 V HA 0.028 4.148 4.120 0.000 0.000 0.245 23 V C 2.414 178.514 176.094 0.010 0.000 1.044 23 V CA 1.185 63.520 62.300 0.059 0.000 1.036 23 V CB -0.513 31.334 31.823 0.040 0.000 0.664 23 V HN 0.379 nan 8.190 nan 0.000 0.453 24 L N -1.754 119.455 121.223 -0.024 0.000 2.375 24 L HA 0.127 4.467 4.340 0.000 0.000 0.215 24 L C 0.135 176.707 176.870 -0.498 0.000 1.108 24 L CA 1.117 55.790 54.840 -0.278 0.000 0.830 24 L CB -0.309 41.512 42.059 -0.396 0.000 0.959 24 L HN 0.322 nan 8.230 nan 0.000 0.457 25 Y N -1.297 119.069 120.300 0.109 0.000 2.594 25 Y HA 0.345 4.895 4.550 0.000 0.000 0.338 25 Y C -1.989 174.090 175.900 0.298 0.000 1.019 25 Y CA -1.710 56.529 58.100 0.233 0.000 1.306 25 Y CB 0.916 39.448 38.460 0.119 0.000 1.094 25 Y HN -0.087 nan 8.280 nan 0.000 0.534 26 P HA 0.064 nan 4.420 nan 0.000 0.232 26 P C 0.122 177.539 177.300 0.195 0.000 1.170 26 P CA 0.660 63.894 63.100 0.223 0.000 0.824 26 P CB 0.650 32.428 31.700 0.129 0.000 0.896 27 N N -0.475 118.291 118.700 0.110 0.000 3.131 27 N HA 0.121 4.861 4.740 0.000 0.000 0.312 27 N C -0.702 174.637 175.510 -0.285 0.000 1.433 27 N CA -0.061 52.942 53.050 -0.079 0.000 1.141 27 N CB -0.592 37.795 38.487 -0.166 0.000 1.431 27 N HN 0.211 nan 8.380 nan 0.000 0.523 28 W N -0.934 120.403 121.300 0.062 0.000 2.284 28 W HA 0.290 4.950 4.660 0.000 0.000 0.334 28 W C 1.226 177.771 176.519 0.045 0.000 0.917 28 W CA -0.696 56.677 57.345 0.047 0.000 1.621 28 W CB 0.355 29.840 29.460 0.042 0.000 1.129 28 W HN 0.270 nan 8.180 nan 0.000 0.528 29 G N 1.598 110.527 108.800 0.215 0.000 2.341 29 G HA2 -0.423 3.537 3.960 0.000 0.000 0.292 29 G HA3 -0.423 3.537 3.960 0.000 0.000 0.292 29 G C 0.892 175.885 174.900 0.154 0.000 1.021 29 G CA 0.884 46.096 45.100 0.187 0.000 0.905 29 G HN 0.299 nan 8.290 nan 0.000 0.508 30 Q N -1.456 118.391 119.800 0.077 0.000 2.197 30 Q HA -0.114 4.226 4.340 0.000 0.000 0.207 30 Q C 2.102 178.031 176.000 -0.119 0.000 0.984 30 Q CA 2.241 57.996 55.803 -0.081 0.000 0.869 30 Q CB -0.256 28.330 28.738 -0.255 0.000 0.906 30 Q HN 0.804 nan 8.270 nan 0.000 0.426 31 Y N 0.370 120.708 120.300 0.064 0.000 2.130 31 Y HA -0.117 4.433 4.550 0.000 0.000 0.287 31 Y C 2.006 177.937 175.900 0.053 0.000 1.124 31 Y CA 1.134 59.261 58.100 0.045 0.000 1.118 31 Y CB -0.250 38.238 38.460 0.046 0.000 0.994 31 Y HN -0.030 nan 8.280 nan 0.000 0.497 32 K N 0.022 120.570 120.400 0.247 0.000 2.113 32 K HA -0.227 4.093 4.320 0.000 0.000 0.208 32 K C 2.136 178.820 176.600 0.139 0.000 1.047 32 K CA 1.728 58.119 56.287 0.173 0.000 0.928 32 K CB -0.251 32.345 32.500 0.160 0.000 0.716 32 K HN 0.279 nan 8.250 nan 0.000 0.446 33 R N 0.038 120.613 120.500 0.124 0.000 2.119 33 R HA 0.011 4.351 4.340 0.000 0.000 0.222 33 R C 2.330 178.679 176.300 0.082 0.000 1.088 33 R CA 0.853 57.017 56.100 0.108 0.000 0.984 33 R CB -0.139 30.227 30.300 0.111 0.000 0.884 33 R HN 0.183 nan 8.270 nan 0.000 0.447 34 A N 1.306 124.158 122.820 0.054 0.000 1.969 34 A HA -0.169 4.152 4.320 0.000 0.000 0.218 34 A C 1.394 179.005 177.584 0.046 0.000 1.169 34 A CA 1.567 53.613 52.037 0.015 0.000 0.635 34 A CB -0.198 18.793 19.000 -0.015 0.000 0.810 34 A HN 0.132 nan 8.150 nan 0.000 0.445 35 D N 0.051 120.499 120.400 0.079 0.000 2.103 35 D HA -0.074 4.566 4.640 0.000 0.000 0.199 35 D C 1.929 178.277 176.300 0.080 0.000 0.978 35 D CA 0.832 54.879 54.000 0.079 0.000 0.829 35 D CB -0.378 40.478 40.800 0.093 0.000 0.981 35 D HN 0.407 nan 8.370 nan 0.000 0.464 36 L N 0.636 121.916 121.223 0.096 0.000 2.129 36 L HA -0.167 4.173 4.340 0.000 0.000 0.212 36 L C 2.430 179.358 176.870 0.097 0.000 1.087 36 L CA 0.717 55.617 54.840 0.100 0.000 0.757 36 L CB -0.223 41.903 42.059 0.111 0.000 0.896 36 L HN 0.076 nan 8.230 nan 0.000 0.434 37 I N -0.643 119.990 120.570 0.106 0.000 2.252 37 I HA -0.181 3.989 4.170 0.000 0.000 0.245 37 I C 2.599 178.728 176.117 0.021 0.000 1.102 37 I CA 1.336 62.702 61.300 0.110 0.000 1.385 37 I CB -0.925 37.176 38.000 0.168 0.000 1.064 37 I HN 0.281 nan 8.210 nan 0.000 0.414 38 G N 0.217 109.040 108.800 0.038 0.000 2.462 38 G HA2 -0.247 3.713 3.960 0.000 0.000 0.220 38 G HA3 -0.247 3.713 3.960 0.000 0.000 0.220 38 G C 1.542 176.450 174.900 0.013 0.000 1.121 38 G CA 0.555 45.674 45.100 0.032 0.000 0.758 38 G HN 0.463 nan 8.290 nan 0.000 0.559 39 Q N 0.195 120.005 119.800 0.017 0.000 2.391 39 Q HA 0.141 4.481 4.340 0.000 0.000 0.211 39 Q C 1.838 177.835 176.000 -0.006 0.000 0.908 39 Q CA 0.236 56.050 55.803 0.018 0.000 0.920 39 Q CB 0.329 29.095 28.738 0.046 0.000 1.056 39 Q HN 0.509 nan 8.270 nan 0.000 0.523 40 S N -0.403 115.275 115.700 -0.036 0.000 2.589 40 S HA 0.023 4.493 4.470 0.000 0.000 0.256 40 S C 1.003 175.551 174.600 -0.087 0.000 1.383 40 S CA 0.063 58.233 58.200 -0.050 0.000 0.983 40 S CB 1.032 64.165 63.200 -0.112 0.000 0.908 40 S HN 0.087 nan 8.310 nan 0.000 0.572 41 S N 0.572 116.261 115.700 -0.019 0.000 2.404 41 S HA 0.030 4.500 4.470 0.000 0.000 0.223 41 S C 1.617 176.215 174.600 -0.004 0.000 1.040 41 S CA 0.775 58.976 58.200 0.001 0.000 0.957 41 S CB -0.805 62.422 63.200 0.045 0.000 0.826 41 S HN 0.890 nan 8.310 nan 0.000 0.491 42 Y N 1.395 121.704 120.300 0.014 0.000 2.241 42 Y HA -0.066 4.484 4.550 0.000 0.000 0.286 42 Y C 1.936 177.849 175.900 0.021 0.000 1.166 42 Y CA 0.837 58.935 58.100 -0.003 0.000 1.203 42 Y CB -0.535 37.897 38.460 -0.047 0.000 0.977 42 Y HN 0.192 nan 8.280 nan 0.000 0.529 43 I N 0.946 121.147 120.570 -0.614 0.000 2.830 43 I HA -0.039 4.131 4.170 0.000 0.000 0.263 43 I C 0.532 176.660 176.117 0.018 0.000 1.230 43 I CA 0.295 61.382 61.300 -0.356 0.000 1.480 43 I CB -0.497 37.253 38.000 -0.417 0.000 1.095 43 I HN 0.125 nan 8.210 nan 0.000 0.455 44 K N 1.335 121.742 120.400 0.011 0.000 2.118 44 K HA 0.225 4.545 4.320 0.000 0.000 0.264 44 K C 0.281 176.936 176.600 0.092 0.000 1.000 44 K CA -0.359 55.969 56.287 0.068 0.000 0.929 44 K CB 0.382 32.889 32.500 0.012 0.000 1.021 44 K HN 0.036 nan 8.250 nan 0.000 0.463 45 N N 1.211 119.951 118.700 0.066 0.000 2.776 45 N HA -0.167 4.573 4.740 0.000 0.000 0.249 45 N C -1.007 174.567 175.510 0.107 0.000 1.111 45 N CA 0.694 53.776 53.050 0.054 0.000 0.711 45 N CB -1.376 37.133 38.487 0.037 0.000 1.065 45 N HN 0.659 nan 8.380 nan 0.000 0.556 46 N N 0.115 118.946 118.700 0.217 0.000 2.671 46 N HA 0.322 5.062 4.740 0.000 0.000 0.303 46 N C 0.632 176.329 175.510 0.312 0.000 1.277 46 N CA -0.423 52.761 53.050 0.223 0.000 0.933 46 N CB 0.908 39.499 38.487 0.175 0.000 1.190 46 N HN -0.108 nan 8.380 nan 0.000 0.600 47 D N -0.302 120.234 120.400 0.225 0.000 2.463 47 D HA 0.177 4.817 4.640 0.000 0.000 0.237 47 D C -0.086 176.362 176.300 0.247 0.000 1.013 47 D CA 0.847 55.003 54.000 0.260 0.000 0.910 47 D CB 1.039 41.887 40.800 0.080 0.000 1.080 47 D HN 0.087 nan 8.370 nan 0.000 0.498 48 V N 1.091 121.033 119.914 0.048 0.000 2.808 48 V HA 0.387 4.507 4.120 0.000 0.000 0.308 48 V C -0.602 175.341 176.094 -0.252 0.000 1.099 48 V CA -0.843 61.408 62.300 -0.082 0.000 0.920 48 V CB 3.100 34.848 31.823 -0.125 0.000 1.014 48 V HN -0.268 nan 8.190 nan 0.000 0.425 49 V N 5.191 124.869 119.914 -0.395 0.000 2.540 49 V HA 0.565 4.685 4.120 0.000 0.000 0.302 49 V C -0.460 175.353 176.094 -0.468 0.000 1.035 49 V CA -0.453 61.535 62.300 -0.520 0.000 0.873 49 V CB 2.022 33.370 31.823 -0.792 0.000 0.992 49 V HN 0.693 nan 8.190 nan 0.000 0.428 50 I N 4.755 125.068 120.570 -0.429 0.000 2.354 50 I HA 0.474 4.644 4.170 0.000 0.000 0.292 50 I C -0.875 175.018 176.117 -0.373 0.000 0.989 50 I CA -0.219 60.917 61.300 -0.274 0.000 1.188 50 I CB 1.374 39.310 38.000 -0.107 0.000 1.342 50 I HN 0.394 nan 8.210 nan 0.000 0.457 51 F N 4.508 124.450 119.950 -0.014 0.000 2.432 51 F HA 0.497 5.024 4.527 0.000 0.000 0.329 51 F C 0.489 176.238 175.800 -0.085 0.000 1.076 51 F CA -0.483 57.488 58.000 -0.050 0.000 1.018 51 F CB 1.139 40.099 39.000 -0.068 0.000 1.201 51 F HN 0.407 nan 8.300 nan 0.000 0.489 52 N N -0.025 118.701 118.700 0.044 0.000 2.509 52 N HA 0.211 4.951 4.740 0.000 0.000 0.280 52 N C -0.810 174.492 175.510 -0.346 0.000 1.306 52 N CA -0.716 52.235 53.050 -0.164 0.000 0.782 52 N CB 1.631 39.955 38.487 -0.273 0.000 1.493 52 N HN 0.593 nan 8.380 nan 0.000 0.498 53 E N -0.276 119.568 120.200 -0.594 0.000 2.325 53 E HA -0.241 4.109 4.350 0.000 0.000 0.232 53 E C -0.645 175.428 176.600 -0.877 0.000 1.276 53 E CA 0.334 56.133 56.400 -1.003 0.000 0.717 53 E CB -0.995 28.451 29.700 -0.424 0.000 1.192 53 E HN 0.516 nan 8.360 nan 0.000 0.380 54 A N 0.348 122.764 122.820 -0.673 0.000 3.126 54 A HA 0.365 4.685 4.320 0.000 0.000 0.268 54 A C 0.550 177.959 177.584 -0.292 0.000 1.605 54 A CA -0.361 51.441 52.037 -0.392 0.000 1.305 54 A CB -0.355 18.500 19.000 -0.242 0.000 1.160 54 A HN 0.222 nan 8.150 nan 0.000 0.609 55 F N 0.085 119.994 119.950 -0.069 0.000 2.179 55 F HA 0.047 4.574 4.527 0.000 0.000 0.292 55 F C 1.173 176.944 175.800 -0.048 0.000 1.089 55 F CA 0.341 58.315 58.000 -0.043 0.000 1.295 55 F CB -0.458 38.510 39.000 -0.054 0.000 1.041 55 F HN 0.490 nan 8.300 nan 0.000 0.487 56 D N 0.577 121.036 120.400 0.098 0.000 2.417 56 D HA -0.013 4.627 4.640 0.000 0.000 0.250 56 D C 1.106 177.409 176.300 0.005 0.000 1.166 56 D CA 0.151 54.166 54.000 0.025 0.000 0.881 56 D CB 0.466 41.222 40.800 -0.073 0.000 1.164 56 D HN -0.059 nan 8.370 nan 0.000 0.467 57 N N 3.194 121.918 118.700 0.040 0.000 2.069 57 N HA -0.137 4.603 4.740 0.000 0.000 0.191 57 N C 1.821 177.359 175.510 0.046 0.000 1.031 57 N CA 1.304 54.381 53.050 0.046 0.000 0.852 57 N CB -0.733 37.790 38.487 0.060 0.000 1.018 57 N HN 0.597 nan 8.380 nan 0.000 0.423 58 G N 0.815 109.664 108.800 0.082 0.000 2.524 58 G HA2 -0.160 3.800 3.960 0.000 0.000 0.215 58 G HA3 -0.160 3.800 3.960 0.000 0.000 0.215 58 G C 1.671 176.658 174.900 0.144 0.000 1.239 58 G CA 1.693 46.911 45.100 0.196 0.000 0.798 58 G HN 0.474 nan 8.290 nan 0.000 0.557 59 A N 0.237 122.975 122.820 -0.136 0.000 1.940 59 A HA -0.026 4.294 4.320 0.000 0.000 0.219 59 A C 2.659 180.168 177.584 -0.126 0.000 1.176 59 A CA 2.313 54.213 52.037 -0.229 0.000 0.631 59 A CB -0.780 17.925 19.000 -0.491 0.000 0.814 59 A HN 0.338 nan 8.150 nan 0.000 0.446 60 S N -0.505 115.127 115.700 -0.113 0.000 2.372 60 S HA -0.234 4.236 4.470 0.000 0.000 0.227 60 S C 1.807 176.351 174.600 -0.094 0.000 1.044 60 S CA 1.943 60.073 58.200 -0.116 0.000 1.050 60 S CB -0.429 62.736 63.200 -0.059 0.000 0.901 60 S HN 0.713 nan 8.310 nan 0.000 0.447 61 D N 0.324 120.706 120.400 -0.029 0.000 2.084 61 D HA -0.059 4.581 4.640 0.000 0.000 0.196 61 D C 2.013 178.308 176.300 -0.009 0.000 0.985 61 D CA 1.060 55.053 54.000 -0.012 0.000 0.826 61 D CB -0.182 40.632 40.800 0.023 0.000 0.978 61 D HN 0.081 nan 8.370 nan 0.000 0.456 62 K N 0.214 120.635 120.400 0.034 0.000 2.077 62 K HA -0.186 4.134 4.320 0.000 0.000 0.213 62 K C 1.947 178.541 176.600 -0.009 0.000 1.051 62 K CA 1.072 57.389 56.287 0.050 0.000 0.929 62 K CB -0.833 31.755 32.500 0.146 0.000 0.715 62 K HN 0.169 nan 8.250 nan 0.000 0.451 63 L N 0.528 121.704 121.223 -0.078 0.000 1.961 63 L HA -0.063 4.277 4.340 0.000 0.000 0.210 63 L C 2.054 178.834 176.870 -0.149 0.000 1.072 63 L CA 1.723 56.465 54.840 -0.164 0.000 0.749 63 L CB -0.853 40.993 42.059 -0.355 0.000 0.889 63 L HN 0.310 nan 8.230 nan 0.000 0.432 64 L N -0.721 120.400 121.223 -0.170 0.000 2.137 64 L HA -0.279 4.061 4.340 0.000 0.000 0.213 64 L C 2.716 179.577 176.870 -0.015 0.000 1.085 64 L CA 1.561 56.353 54.840 -0.081 0.000 0.760 64 L CB -0.785 41.235 42.059 -0.064 0.000 0.893 64 L HN 0.472 nan 8.230 nan 0.000 0.434 65 S N 0.052 115.741 115.700 -0.019 0.000 2.345 65 S HA -0.149 4.321 4.470 0.000 0.000 0.220 65 S C 1.766 176.376 174.600 0.017 0.000 1.031 65 S CA 1.476 59.677 58.200 0.001 0.000 0.996 65 S CB -0.155 63.045 63.200 0.001 0.000 0.882 65 S HN 0.458 nan 8.310 nan 0.000 0.445 66 N N 1.479 120.190 118.700 0.018 0.000 2.091 66 N HA -0.120 4.620 4.740 0.000 0.000 0.193 66 N C 1.521 177.069 175.510 0.062 0.000 1.021 66 N CA 1.743 54.813 53.050 0.034 0.000 0.862 66 N CB -0.828 37.678 38.487 0.032 0.000 1.018 66 N HN 0.556 nan 8.380 nan 0.000 0.429 67 V N -1.942 118.031 119.914 0.098 0.000 3.499 67 V HA 0.252 4.372 4.120 0.000 0.000 0.308 67 V C 1.680 177.896 176.094 0.203 0.000 1.319 67 V CA 0.251 62.669 62.300 0.197 0.000 1.194 67 V CB -0.402 31.593 31.823 0.287 0.000 1.072 67 V HN 0.051 nan 8.190 nan 0.000 0.426 68 K N 0.805 121.266 120.400 0.102 0.000 2.155 68 K HA -0.033 4.287 4.320 0.000 0.000 0.203 68 K C 2.115 178.732 176.600 0.029 0.000 1.052 68 K CA 0.994 57.320 56.287 0.065 0.000 0.948 68 K CB -0.007 32.502 32.500 0.016 0.000 0.728 68 K HN 0.479 nan 8.250 nan 0.000 0.448 69 K N 0.541 120.948 120.400 0.011 0.000 2.009 69 K HA -0.234 4.087 4.320 0.000 0.000 0.210 69 K C 2.078 178.634 176.600 -0.073 0.000 1.049 69 K CA 1.899 58.169 56.287 -0.030 0.000 0.929 69 K CB -0.080 32.404 32.500 -0.027 0.000 0.714 69 K HN 0.313 nan 8.250 nan 0.000 0.440 70 E N -0.382 119.750 120.200 -0.113 0.000 2.170 70 E HA -0.082 4.268 4.350 0.000 0.000 0.191 70 E C -0.223 176.083 176.600 -0.489 0.000 0.981 70 E CA 0.448 56.642 56.400 -0.343 0.000 0.830 70 E CB 0.331 29.738 29.700 -0.488 0.000 0.775 70 E HN 0.244 nan 8.360 nan 0.000 0.470 71 Y N -0.271 120.056 120.300 0.044 0.000 2.837 71 Y HA 0.309 4.859 4.550 0.000 0.000 0.356 71 Y C -2.116 173.835 175.900 0.084 0.000 1.035 71 Y CA -2.477 55.675 58.100 0.085 0.000 1.165 71 Y CB 1.179 39.694 38.460 0.091 0.000 1.147 71 Y HN 0.111 nan 8.280 nan 0.000 0.628 72 P HA -0.162 nan 4.420 nan 0.000 0.217 72 P C -0.448 176.782 177.300 -0.116 0.000 1.150 72 P CA 1.475 64.537 63.100 -0.063 0.000 0.832 72 P CB 0.100 31.645 31.700 -0.259 0.000 0.787 73 Y N 0.385 120.716 120.300 0.051 0.000 2.452 73 Y HA 0.272 4.822 4.550 0.000 0.000 0.348 73 Y C 1.113 177.035 175.900 0.038 0.000 0.985 73 Y CA -0.277 57.843 58.100 0.033 0.000 1.214 73 Y CB 0.018 38.501 38.460 0.037 0.000 1.136 73 Y HN -0.003 nan 8.280 nan 0.000 0.523 74 Q N 1.171 121.024 119.800 0.090 0.000 2.496 74 Q HA 0.596 4.936 4.340 0.000 0.000 0.286 74 Q C -0.460 175.516 176.000 -0.041 0.000 1.103 74 Q CA -1.231 54.600 55.803 0.046 0.000 0.813 74 Q CB 2.388 31.142 28.738 0.026 0.000 1.444 74 Q HN 0.674 nan 8.270 nan 0.000 0.443 75 T N -2.559 111.949 114.554 -0.076 0.000 2.949 75 T HA 0.677 5.027 4.350 0.000 0.000 0.287 75 T C -2.491 172.007 174.700 -0.336 0.000 1.034 75 T CA -2.003 59.926 62.100 -0.286 0.000 1.018 75 T CB 1.221 69.978 68.868 -0.183 0.000 1.135 75 T HN 0.199 nan 8.240 nan 0.000 0.532 76 P HA 0.348 nan 4.420 nan 0.000 0.275 76 P C -0.727 176.627 177.300 0.090 0.000 1.270 76 P CA -0.718 62.187 63.100 -0.326 0.000 0.791 76 P CB 0.220 31.604 31.700 -0.528 0.000 1.089 77 V N 1.430 121.469 119.914 0.209 0.000 2.461 77 V HA 0.050 4.170 4.120 0.000 0.000 0.275 77 V C 0.591 176.943 176.094 0.430 0.000 1.047 77 V CA -0.586 61.881 62.300 0.278 0.000 0.955 77 V CB 0.417 32.334 31.823 0.156 0.000 0.988 77 V HN 0.393 nan 8.190 nan 0.000 0.471 78 L N 6.047 127.500 121.223 0.383 0.000 2.678 78 L HA 0.297 4.637 4.340 0.000 0.000 0.285 78 L C 1.269 178.209 176.870 0.118 0.000 1.233 78 L CA 1.750 56.682 54.840 0.152 0.000 0.920 78 L CB -0.330 41.738 42.059 0.014 0.000 1.176 78 L HN 1.044 nan 8.230 nan 0.000 0.495 79 G N 3.366 112.195 108.800 0.049 0.000 2.166 79 G HA2 -0.396 3.564 3.960 0.000 0.000 0.260 79 G HA3 -0.396 3.564 3.960 0.000 0.000 0.260 79 G C 1.209 176.231 174.900 0.204 0.000 0.986 79 G CA 0.849 46.027 45.100 0.129 0.000 0.683 79 G HN 0.899 nan 8.290 nan 0.000 0.527 80 R N 0.485 121.150 120.500 0.275 0.000 2.057 80 R HA 0.313 4.653 4.340 0.000 0.000 0.224 80 R C 1.628 178.095 176.300 0.279 0.000 1.136 80 R CA 1.830 58.069 56.100 0.232 0.000 0.968 80 R CB -0.014 30.410 30.300 0.207 0.000 0.863 80 R HN 0.875 nan 8.270 nan 0.000 0.433 81 S N -2.004 113.907 115.700 0.352 0.000 2.671 81 S HA 0.162 4.632 4.470 0.000 0.000 0.277 81 S C -0.187 174.564 174.600 0.252 0.000 1.165 81 S CA -0.974 57.411 58.200 0.310 0.000 0.822 81 S CB 1.737 65.054 63.200 0.195 0.000 1.150 81 S HN 0.266 nan 8.310 nan 0.000 0.479 82 Q N 0.640 120.474 119.800 0.058 0.000 2.360 82 Q HA 0.241 4.581 4.340 0.000 0.000 0.202 82 Q C -0.134 175.945 176.000 0.131 0.000 0.915 82 Q CA 0.075 55.843 55.803 -0.057 0.000 0.943 82 Q CB 0.221 28.800 28.738 -0.265 0.000 1.064 82 Q HN 0.655 nan 8.270 nan 0.000 0.511 83 S N -0.154 115.629 115.700 0.139 0.000 2.562 83 S HA 0.518 4.988 4.470 0.000 0.000 0.275 83 S C 1.032 175.622 174.600 -0.017 0.000 1.281 83 S CA -0.040 58.200 58.200 0.066 0.000 1.045 83 S CB 1.464 64.683 63.200 0.032 0.000 0.962 83 S HN 0.489 nan 8.310 nan 0.000 0.503 84 G N 0.741 109.498 108.800 -0.072 0.000 2.176 84 G HA2 -0.231 3.729 3.960 0.000 0.000 0.253 84 G HA3 -0.231 3.729 3.960 0.000 0.000 0.253 84 G C -0.392 174.317 174.900 -0.319 0.000 0.979 84 G CA -0.359 44.608 45.100 -0.221 0.000 0.641 84 G HN 0.645 nan 8.290 nan 0.000 0.530 85 W N 0.680 121.977 121.300 -0.004 0.000 2.478 85 W HA 0.637 5.297 4.660 0.000 0.000 0.318 85 W C 0.711 177.236 176.519 0.011 0.000 1.062 85 W CA -0.759 56.587 57.345 0.002 0.000 1.210 85 W CB 1.169 30.610 29.460 -0.033 0.000 1.325 85 W HN -0.082 nan 8.180 nan 0.000 0.496 86 D N 1.347 121.925 120.400 0.296 0.000 2.263 86 D HA -0.089 4.551 4.640 0.000 0.000 0.208 86 D C 0.233 176.639 176.300 0.176 0.000 0.971 86 D CA 1.464 55.584 54.000 0.200 0.000 0.867 86 D CB 0.354 41.275 40.800 0.202 0.000 0.929 86 D HN 0.241 nan 8.370 nan 0.000 0.492 87 K N -1.355 119.163 120.400 0.197 0.000 2.589 87 K HA 0.238 4.558 4.320 0.000 0.000 0.265 87 K C -1.706 174.895 176.600 0.001 0.000 0.935 87 K CA -0.408 55.938 56.287 0.100 0.000 0.850 87 K CB 1.850 34.425 32.500 0.124 0.000 1.372 87 K HN -0.288 nan 8.250 nan 0.000 0.420 88 T N 3.026 117.525 114.554 -0.093 0.000 2.963 88 T HA 0.238 4.588 4.350 0.000 0.000 0.328 88 T C -1.074 173.490 174.700 -0.226 0.000 1.048 88 T CA -0.802 61.149 62.100 -0.248 0.000 1.033 88 T CB 0.599 69.252 68.868 -0.360 0.000 1.010 88 T HN 0.574 nan 8.240 nan 0.000 0.469 89 E N 1.891 121.932 120.200 -0.265 0.000 2.299 89 E HA 0.809 5.159 4.350 0.000 0.000 0.260 89 E C 0.389 176.641 176.600 -0.580 0.000 0.944 89 E CA -1.321 54.909 56.400 -0.282 0.000 0.815 89 E CB 1.810 31.442 29.700 -0.113 0.000 1.252 89 E HN 0.707 nan 8.360 nan 0.000 0.418 90 G N 0.391 108.875 108.800 -0.526 0.000 2.698 90 G HA2 -0.237 3.723 3.960 0.000 0.000 0.225 90 G HA3 -0.237 3.723 3.960 0.000 0.000 0.225 90 G C -0.321 174.436 174.900 -0.239 0.000 1.345 90 G CA -0.222 44.538 45.100 -0.567 0.000 0.871 90 G HN 0.468 nan 8.290 nan 0.000 0.540 91 S N 0.531 116.145 115.700 -0.143 0.000 3.811 91 S HA 0.294 4.764 4.470 0.000 0.000 0.205 91 S C 0.202 174.772 174.600 -0.051 0.000 1.445 91 S CA 0.098 58.263 58.200 -0.059 0.000 1.097 91 S CB -0.430 62.756 63.200 -0.024 0.000 1.350 91 S HN 0.749 nan 8.310 nan 0.000 0.471 92 Y N 2.322 122.521 120.300 -0.170 0.000 2.620 92 Y HA 0.250 4.800 4.550 0.000 0.000 0.330 92 Y C 0.412 176.255 175.900 -0.094 0.000 1.186 92 Y CA 0.314 58.323 58.100 -0.152 0.000 1.467 92 Y CB 0.367 38.720 38.460 -0.178 0.000 1.262 92 Y HN 0.275 nan 8.280 nan 0.000 0.550 93 S N 3.331 118.623 115.700 -0.680 0.000 2.513 93 S HA 0.395 4.865 4.470 0.000 0.000 0.299 93 S C 0.237 174.427 174.600 -0.683 0.000 1.087 93 S CA -0.538 57.377 58.200 -0.474 0.000 1.012 93 S CB 1.737 64.785 63.200 -0.253 0.000 1.044 93 S HN 0.823 nan 8.310 nan 0.000 0.485 94 S N 1.472 117.000 115.700 -0.287 0.000 2.458 94 S HA -0.001 4.469 4.470 0.000 0.000 0.223 94 S C 1.646 176.176 174.600 -0.117 0.000 1.019 94 S CA 1.032 59.144 58.200 -0.147 0.000 0.937 94 S CB -0.042 63.180 63.200 0.037 0.000 0.788 94 S HN 0.937 nan 8.310 nan 0.000 0.511 95 T N 0.974 115.462 114.554 -0.111 0.000 3.272 95 T HA 0.275 4.625 4.350 0.000 0.000 0.250 95 T C 0.387 175.029 174.700 -0.097 0.000 1.082 95 T CA -0.344 61.708 62.100 -0.081 0.000 0.968 95 T CB -0.835 67.998 68.868 -0.059 0.000 1.015 95 T HN 0.132 nan 8.240 nan 0.000 0.563 96 V N -1.918 117.917 119.914 -0.132 0.000 2.834 96 V HA 0.896 5.016 4.120 0.000 0.000 0.313 96 V C 1.687 177.715 176.094 -0.110 0.000 1.060 96 V CA -0.682 61.542 62.300 -0.126 0.000 0.989 96 V CB 0.590 32.323 31.823 -0.149 0.000 1.041 96 V HN 0.187 nan 8.190 nan 0.000 0.459 97 A N 1.137 123.889 122.820 -0.113 0.000 1.841 97 A HA 0.060 4.380 4.320 0.000 0.000 0.214 97 A C 1.165 178.690 177.584 -0.100 0.000 1.195 97 A CA 1.788 53.761 52.037 -0.107 0.000 0.611 97 A CB -0.429 18.491 19.000 -0.133 0.000 0.835 97 A HN 0.994 nan 8.150 nan 0.000 0.443 98 E N -0.767 119.357 120.200 -0.126 0.000 2.339 98 E HA 0.450 4.800 4.350 0.000 0.000 0.262 98 E C -0.930 175.642 176.600 -0.046 0.000 0.934 98 E CA -0.381 55.950 56.400 -0.114 0.000 0.802 98 E CB 1.305 30.831 29.700 -0.290 0.000 1.275 98 E HN 0.484 nan 8.360 nan 0.000 0.427 99 D N -0.366 120.077 120.400 0.072 0.000 2.425 99 D HA 0.299 4.939 4.640 0.000 0.000 0.274 99 D C 1.016 177.466 176.300 0.251 0.000 1.242 99 D CA -0.265 53.818 54.000 0.138 0.000 1.060 99 D CB 0.076 40.987 40.800 0.185 0.000 1.112 99 D HN 0.453 nan 8.370 nan 0.000 0.561 100 G N -2.552 106.383 108.800 0.224 0.000 2.777 100 G HA2 0.300 4.261 3.960 0.000 0.000 0.211 100 G HA3 0.300 4.261 3.960 0.000 0.000 0.211 100 G C 1.200 176.289 174.900 0.314 0.000 1.149 100 G CA -0.008 45.241 45.100 0.250 0.000 0.785 100 G HN 1.069 nan 8.290 nan 0.000 0.536 101 G N -0.905 108.028 108.800 0.222 0.000 2.258 101 G HA2 -0.197 3.763 3.960 0.000 0.000 0.274 101 G HA3 -0.197 3.763 3.960 0.000 0.000 0.274 101 G C 0.002 174.839 174.900 -0.104 0.000 1.021 101 G CA 0.441 45.430 45.100 -0.186 0.000 0.798 101 G HN 0.784 nan 8.290 nan 0.000 0.507 102 V N -0.178 119.777 119.914 0.068 0.000 2.448 102 V HA 0.902 5.022 4.120 0.000 0.000 0.295 102 V C 0.369 176.570 176.094 0.178 0.000 1.025 102 V CA -0.030 62.341 62.300 0.118 0.000 0.859 102 V CB 1.614 33.523 31.823 0.145 0.000 0.988 102 V HN 1.359 nan 8.190 nan 0.000 0.431 103 A N 5.414 128.357 122.820 0.204 0.000 2.587 103 A HA 0.939 5.259 4.320 0.000 0.000 0.293 103 A C -1.377 176.340 177.584 0.221 0.000 1.087 103 A CA -0.544 51.633 52.037 0.233 0.000 0.692 103 A CB 1.620 20.738 19.000 0.197 0.000 1.291 103 A HN 0.693 nan 8.150 nan 0.000 0.407 104 I N 1.532 122.208 120.570 0.177 0.000 2.436 104 I HA 0.531 4.701 4.170 0.000 0.000 0.289 104 I C -0.133 176.041 176.117 0.094 0.000 1.010 104 I CA -1.001 60.359 61.300 0.100 0.000 1.098 104 I CB 1.977 40.026 38.000 0.082 0.000 1.266 104 I HN 0.637 nan 8.210 nan 0.000 0.434 105 V N 2.355 122.302 119.914 0.055 0.000 3.096 105 V HA 0.895 5.015 4.120 0.000 0.000 0.319 105 V C -0.343 175.792 176.094 0.068 0.000 1.103 105 V CA -0.416 61.937 62.300 0.088 0.000 1.016 105 V CB 1.912 33.809 31.823 0.124 0.000 1.090 105 V HN 0.775 nan 8.190 nan 0.000 0.449 106 S N 0.468 116.310 115.700 0.236 0.000 2.543 106 S HA 0.403 4.873 4.470 0.000 0.000 0.273 106 S C 0.170 175.022 174.600 0.419 0.000 1.152 106 S CA -0.172 58.205 58.200 0.295 0.000 0.910 106 S CB 2.011 65.309 63.200 0.164 0.000 1.105 106 S HN 1.084 nan 8.310 nan 0.000 0.465 107 K N 2.529 123.180 120.400 0.419 0.000 2.097 107 K HA 0.091 4.411 4.320 0.000 0.000 0.205 107 K C -0.277 176.285 176.600 -0.064 0.000 1.050 107 K CA 1.262 57.631 56.287 0.138 0.000 0.938 107 K CB -0.077 32.438 32.500 0.025 0.000 0.718 107 K HN 0.670 nan 8.250 nan 0.000 0.442 108 Y N 0.460 120.683 120.300 -0.128 0.000 2.488 108 Y HA 0.319 4.869 4.550 0.000 0.000 0.325 108 Y C -2.110 173.319 175.900 -0.785 0.000 1.204 108 Y CA -3.353 54.526 58.100 -0.369 0.000 1.229 108 Y CB 0.724 39.055 38.460 -0.214 0.000 1.274 108 Y HN -0.046 nan 8.280 nan 0.000 0.493 109 P HA 0.051 nan 4.420 nan 0.000 0.268 109 P C -0.717 176.398 177.300 -0.308 0.000 1.204 109 P CA 0.403 62.891 63.100 -1.020 0.000 0.768 109 P CB 0.417 31.856 31.700 -0.435 0.000 0.842 110 I N 4.021 124.558 120.570 -0.056 0.000 2.291 110 I HA 0.142 4.312 4.170 0.000 0.000 0.290 110 I C 1.420 177.560 176.117 0.039 0.000 1.050 110 I CA -0.131 61.177 61.300 0.014 0.000 1.245 110 I CB 0.646 38.694 38.000 0.079 0.000 1.405 110 I HN 0.301 nan 8.210 nan 0.000 0.478 111 K N 4.022 124.426 120.400 0.008 0.000 2.296 111 K HA 0.056 4.376 4.320 0.000 0.000 0.200 111 K C 0.465 177.114 176.600 0.081 0.000 1.048 111 K CA 0.767 57.078 56.287 0.041 0.000 0.966 111 K CB 0.359 32.875 32.500 0.026 0.000 0.754 111 K HN 0.550 nan 8.250 nan 0.000 0.466 112 E N 0.987 121.242 120.200 0.092 0.000 2.321 112 E HA 0.117 4.467 4.350 0.000 0.000 0.281 112 E C -1.848 174.862 176.600 0.184 0.000 0.910 112 E CA -0.722 55.781 56.400 0.172 0.000 0.770 112 E CB 1.349 31.211 29.700 0.270 0.000 1.225 112 E HN -0.037 nan 8.360 nan 0.000 0.417 113 K N 4.846 125.396 120.400 0.250 0.000 2.471 113 K HA 0.607 4.927 4.320 0.000 0.000 0.252 113 K C -0.834 176.087 176.600 0.535 0.000 0.938 113 K CA -0.758 55.739 56.287 0.350 0.000 0.796 113 K CB 1.564 34.205 32.500 0.236 0.000 1.161 113 K HN 0.351 nan 8.250 nan 0.000 0.425 114 I N 2.828 123.734 120.570 0.560 0.000 2.582 114 I HA 0.174 4.344 4.170 0.000 0.000 0.292 114 I C -0.562 175.524 176.117 -0.052 0.000 1.066 114 I CA -0.973 60.534 61.300 0.345 0.000 1.053 114 I CB 2.584 40.836 38.000 0.420 0.000 1.241 114 I HN 0.747 nan 8.210 nan 0.000 0.421 115 Q N 5.138 124.618 119.800 -0.534 0.000 2.248 115 Q HA 0.560 4.900 4.340 0.000 0.000 0.263 115 Q C -1.176 174.404 176.000 -0.699 0.000 1.007 115 Q CA -0.730 54.529 55.803 -0.907 0.000 0.877 115 Q CB 2.855 30.628 28.738 -1.608 0.000 1.315 115 Q HN 0.576 nan 8.270 nan 0.000 0.454 116 H N 0.988 119.461 119.070 -0.994 0.000 3.096 116 H HA 0.324 4.880 4.556 0.000 0.000 0.335 116 H C -1.877 172.927 175.328 -0.873 0.000 0.990 116 H CA -0.454 54.996 56.048 -0.997 0.000 1.393 116 H CB 1.741 30.456 29.762 -1.745 0.000 1.742 116 H HN 0.562 nan 8.280 nan 0.000 0.501 117 V N 6.591 126.201 119.914 -0.506 0.000 2.432 117 V HA 0.142 4.262 4.120 0.000 0.000 0.275 117 V C 0.328 176.351 176.094 -0.118 0.000 1.043 117 V CA -0.478 61.632 62.300 -0.316 0.000 0.925 117 V CB 0.141 31.854 31.823 -0.183 0.000 0.985 117 V HN 0.453 nan 8.190 nan 0.000 0.466 118 F N 3.885 123.903 119.950 0.114 0.000 2.602 118 F HA 0.111 4.638 4.527 0.000 0.000 0.367 118 F C 1.560 177.406 175.800 0.077 0.000 1.126 118 F CA 0.040 58.136 58.000 0.160 0.000 1.321 118 F CB 0.257 39.323 39.000 0.110 0.000 1.094 118 F HN 0.494 nan 8.300 nan 0.000 0.594 119 K N 0.617 121.200 120.400 0.305 0.000 2.186 119 K HA 0.033 4.353 4.320 0.000 0.000 0.202 119 K C 0.384 177.050 176.600 0.109 0.000 1.052 119 K CA 0.710 57.085 56.287 0.148 0.000 0.965 119 K CB 0.007 32.583 32.500 0.126 0.000 0.746 119 K HN 0.500 nan 8.250 nan 0.000 0.457 120 S N 0.398 116.169 115.700 0.119 0.000 2.554 120 S HA 0.569 5.039 4.470 0.000 0.000 0.278 120 S C 0.043 174.675 174.600 0.053 0.000 1.242 120 S CA -0.863 57.365 58.200 0.047 0.000 1.051 120 S CB 1.919 65.118 63.200 -0.002 0.000 0.986 120 S HN 0.331 nan 8.310 nan 0.000 0.502 121 G N -0.003 108.811 108.800 0.023 0.000 2.761 121 G HA2 0.468 4.428 3.960 0.000 0.000 0.296 121 G HA3 0.468 4.428 3.960 0.000 0.000 0.296 121 G C -1.081 173.830 174.900 0.017 0.000 1.416 121 G CA -0.512 44.605 45.100 0.029 0.000 1.105 121 G HN 0.859 nan 8.290 nan 0.000 0.565 122 c N 1.413 120.029 118.600 0.026 0.000 2.382 122 c HA 0.827 5.397 4.570 0.000 0.000 0.363 122 c C 1.586 175.723 174.090 0.079 0.000 1.213 122 c CA 0.586 56.945 56.329 0.050 0.000 2.363 122 c CB 0.182 42.730 42.510 0.063 0.000 2.397 122 c HN 1.183 nan 8.230 nan 0.000 0.573 123 G N 2.275 111.140 108.800 0.108 0.000 2.614 123 G HA2 0.161 4.122 3.960 0.000 0.000 0.229 123 G HA3 0.161 4.122 3.960 0.000 0.000 0.229 123 G C 0.349 175.413 174.900 0.274 0.000 1.232 123 G CA 0.833 46.034 45.100 0.168 0.000 0.857 123 G HN 1.115 nan 8.290 nan 0.000 0.560 124 F N -0.642 119.306 119.950 -0.003 0.000 2.597 124 F HA -0.285 4.242 4.527 0.000 0.000 0.617 124 F C 1.745 177.526 175.800 -0.032 0.000 0.497 124 F CA 2.267 60.260 58.000 -0.011 0.000 0.788 124 F CB -0.717 38.285 39.000 0.004 0.000 1.646 124 F HN 0.551 nan 8.300 nan 0.000 0.258 125 D N -0.420 120.072 120.400 0.152 0.000 2.367 125 D HA 0.034 4.674 4.640 0.000 0.000 0.207 125 D C 1.694 178.008 176.300 0.023 0.000 1.034 125 D CA 1.044 55.080 54.000 0.060 0.000 0.861 125 D CB -0.212 40.622 40.800 0.056 0.000 0.943 125 D HN 0.504 nan 8.370 nan 0.000 0.515 126 N N 0.013 118.728 118.700 0.026 0.000 2.325 126 N HA -0.111 4.629 4.740 0.000 0.000 0.182 126 N C 0.259 175.752 175.510 -0.030 0.000 1.088 126 N CA 0.202 53.258 53.050 0.010 0.000 0.879 126 N CB 0.041 38.540 38.487 0.021 0.000 0.983 126 N HN -0.143 nan 8.380 nan 0.000 0.471 127 D N 1.213 121.577 120.400 -0.059 0.000 2.977 127 D HA 0.078 4.718 4.640 0.000 0.000 0.241 127 D C -0.667 175.566 176.300 -0.112 0.000 1.206 127 D CA 0.023 53.963 54.000 -0.100 0.000 0.902 127 D CB -0.561 40.149 40.800 -0.149 0.000 1.131 127 D HN 0.403 nan 8.370 nan 0.000 0.447 128 S N -0.486 115.161 115.700 -0.088 0.000 2.615 128 S HA 0.292 4.762 4.470 0.000 0.000 0.268 128 S C -0.436 174.123 174.600 -0.067 0.000 1.146 128 S CA -1.047 57.099 58.200 -0.091 0.000 0.818 128 S CB 0.670 63.812 63.200 -0.096 0.000 1.111 128 S HN -0.035 nan 8.310 nan 0.000 0.465 129 N N 1.125 119.785 118.700 -0.066 0.000 2.575 129 N HA 0.262 5.002 4.740 0.000 0.000 0.275 129 N C -0.629 174.865 175.510 -0.026 0.000 1.202 129 N CA -0.148 52.854 53.050 -0.081 0.000 0.945 129 N CB 0.013 38.416 38.487 -0.140 0.000 1.247 129 N HN 0.487 nan 8.380 nan 0.000 0.510 130 K N -0.061 120.368 120.400 0.049 0.000 2.469 130 K HA 0.312 4.632 4.320 0.000 0.000 0.274 130 K C 0.917 177.482 176.600 -0.059 0.000 0.983 130 K CA 0.242 56.594 56.287 0.108 0.000 0.974 130 K CB 0.574 33.191 32.500 0.196 0.000 0.913 130 K HN 0.328 nan 8.250 nan 0.000 0.493 131 G N 1.412 110.018 108.800 -0.323 0.000 2.498 131 G HA2 0.348 4.308 3.960 0.000 0.000 0.181 131 G HA3 0.348 4.308 3.960 0.000 0.000 0.181 131 G C -1.818 172.702 174.900 -0.633 0.000 1.169 131 G CA -0.738 43.579 45.100 -1.306 0.000 0.992 131 G HN 0.555 nan 8.290 nan 0.000 0.490 132 F N -0.963 118.633 119.950 -0.591 0.000 2.626 132 F HA 0.856 5.383 4.527 0.000 0.000 0.311 132 F C -0.980 174.685 175.800 -0.225 0.000 1.088 132 F CA -1.474 56.365 58.000 -0.269 0.000 0.949 132 F CB 1.907 40.787 39.000 -0.201 0.000 1.322 132 F HN 0.415 nan 8.300 nan 0.000 0.461 133 V N 2.665 122.652 119.914 0.120 0.000 2.417 133 V HA 0.350 4.470 4.120 0.000 0.000 0.291 133 V C -1.288 174.984 176.094 0.298 0.000 1.024 133 V CA -0.766 61.596 62.300 0.104 0.000 0.861 133 V CB 1.371 33.325 31.823 0.218 0.000 0.985 133 V HN 0.841 nan 8.190 nan 0.000 0.436 134 Y N 4.146 124.551 120.300 0.174 0.000 2.360 134 Y HA 0.719 5.269 4.550 0.000 0.000 0.337 134 Y C 0.180 176.251 175.900 0.285 0.000 1.039 134 Y CA -0.398 57.859 58.100 0.262 0.000 1.109 134 Y CB 1.910 40.571 38.460 0.335 0.000 1.201 134 Y HN 0.739 nan 8.280 nan 0.000 0.458 135 T N 3.868 118.043 114.554 -0.632 0.000 2.921 135 T HA 0.340 4.690 4.350 0.000 0.000 0.297 135 T C -1.309 172.961 174.700 -0.717 0.000 1.013 135 T CA -1.163 60.631 62.100 -0.512 0.000 0.990 135 T CB 1.480 70.260 68.868 -0.146 0.000 1.023 135 T HN 0.761 nan 8.240 nan 0.000 0.447 136 K N 4.025 124.143 120.400 -0.471 0.000 2.234 136 K HA 0.584 4.904 4.320 0.000 0.000 0.277 136 K C -0.971 175.497 176.600 -0.220 0.000 1.038 136 K CA -0.796 55.311 56.287 -0.300 0.000 0.888 136 K CB 0.527 33.034 32.500 0.012 0.000 1.091 136 K HN 0.688 nan 8.250 nan 0.000 0.467 137 I N 3.003 123.414 120.570 -0.266 0.000 2.530 137 I HA 0.214 4.384 4.170 0.000 0.000 0.297 137 I C -0.425 175.589 176.117 -0.171 0.000 1.011 137 I CA -0.853 60.342 61.300 -0.176 0.000 1.107 137 I CB 2.081 39.991 38.000 -0.149 0.000 1.285 137 I HN 0.672 nan 8.210 nan 0.000 0.436 138 E N 6.487 126.615 120.200 -0.121 0.000 2.102 138 E HA 0.264 4.614 4.350 0.000 0.000 0.263 138 E C -0.940 175.621 176.600 -0.064 0.000 0.894 138 E CA -0.717 55.630 56.400 -0.089 0.000 0.746 138 E CB 1.060 30.730 29.700 -0.050 0.000 1.129 138 E HN 0.447 nan 8.360 nan 0.000 0.416 139 K N 4.465 124.784 120.400 -0.135 0.000 2.358 139 K HA 0.265 4.585 4.320 0.000 0.000 0.260 139 K C -0.633 175.919 176.600 -0.080 0.000 0.956 139 K CA -0.385 55.776 56.287 -0.209 0.000 0.834 139 K CB 0.516 32.605 32.500 -0.684 0.000 1.102 139 K HN 0.710 nan 8.250 nan 0.000 0.431 140 N N 3.496 122.222 118.700 0.042 0.000 2.725 140 N HA -0.269 4.471 4.740 0.000 0.000 0.251 140 N C 0.514 176.031 175.510 0.012 0.000 1.031 140 N CA 0.465 53.538 53.050 0.037 0.000 0.720 140 N CB -0.883 37.617 38.487 0.021 0.000 0.930 140 N HN 1.097 nan 8.380 nan 0.000 0.543 141 G N -0.945 107.862 108.800 0.012 0.000 2.347 141 G HA2 -0.384 3.576 3.960 0.000 0.000 0.247 141 G HA3 -0.384 3.576 3.960 0.000 0.000 0.247 141 G C 0.161 175.061 174.900 0.001 0.000 1.037 141 G CA 0.915 46.020 45.100 0.009 0.000 0.622 141 G HN 0.449 nan 8.290 nan 0.000 0.521 142 K N 0.758 121.151 120.400 -0.011 0.000 2.118 142 K HA 0.444 4.764 4.320 0.000 0.000 0.264 142 K C -0.080 176.501 176.600 -0.032 0.000 1.000 142 K CA -0.503 55.778 56.287 -0.009 0.000 0.929 142 K CB 0.748 33.244 32.500 -0.006 0.000 1.021 142 K HN 0.324 nan 8.250 nan 0.000 0.463 143 N N 0.496 119.187 118.700 -0.014 0.000 2.456 143 N HA 0.313 5.053 4.740 0.000 0.000 0.288 143 N C -1.410 174.045 175.510 -0.091 0.000 1.059 143 N CA -0.479 52.527 53.050 -0.074 0.000 0.946 143 N CB 1.590 40.067 38.487 -0.018 0.000 1.150 143 N HN 0.087 nan 8.380 nan 0.000 0.479 144 V N 2.857 122.629 119.914 -0.237 0.000 3.078 144 V HA 0.435 4.555 4.120 0.000 0.000 0.311 144 V C -1.451 174.440 176.094 -0.338 0.000 1.138 144 V CA -0.540 61.692 62.300 -0.114 0.000 1.007 144 V CB 2.113 33.937 31.823 0.001 0.000 1.045 144 V HN 0.735 nan 8.190 nan 0.000 0.432 145 H N 3.259 122.399 119.070 0.117 0.000 2.689 145 H HA 0.591 5.147 4.556 0.000 0.000 0.346 145 H C -1.375 174.036 175.328 0.138 0.000 1.037 145 H CA -0.471 55.627 56.048 0.084 0.000 1.234 145 H CB 2.056 31.927 29.762 0.182 0.000 1.572 145 H HN 0.436 nan 8.280 nan 0.000 0.524 146 V N 5.350 125.328 119.914 0.107 0.000 2.487 146 V HA 0.348 4.468 4.120 0.000 0.000 0.298 146 V C 0.163 176.332 176.094 0.125 0.000 1.028 146 V CA -0.564 61.810 62.300 0.123 0.000 0.860 146 V CB 2.075 33.902 31.823 0.006 0.000 0.991 146 V HN 0.596 nan 8.190 nan 0.000 0.427 147 I N 3.914 124.599 120.570 0.191 0.000 2.382 147 I HA 0.573 4.743 4.170 0.000 0.000 0.286 147 I C 0.708 176.925 176.117 0.168 0.000 1.002 147 I CA -0.261 61.165 61.300 0.210 0.000 1.135 147 I CB 1.817 39.922 38.000 0.174 0.000 1.288 147 I HN 0.730 nan 8.210 nan 0.000 0.448 148 G N 3.211 112.118 108.800 0.178 0.000 2.389 148 G HA2 0.609 4.569 3.960 0.000 0.000 0.317 148 G HA3 0.609 4.569 3.960 0.000 0.000 0.317 148 G C -0.710 174.319 174.900 0.216 0.000 1.137 148 G CA -0.210 44.986 45.100 0.160 0.000 0.870 148 G HN 0.478 nan 8.290 nan 0.000 0.496 149 T N -1.113 113.576 114.554 0.226 0.000 2.821 149 T HA 0.520 4.870 4.350 0.000 0.000 0.306 149 T C -1.715 173.195 174.700 0.350 0.000 1.313 149 T CA -0.730 61.554 62.100 0.306 0.000 1.012 149 T CB 1.645 70.736 68.868 0.372 0.000 1.298 149 T HN 0.707 nan 8.240 nan 0.000 0.502 150 H N 2.278 121.507 119.070 0.266 0.000 3.108 150 H HA 0.421 4.977 4.556 0.000 0.000 0.301 150 H C 0.198 175.716 175.328 0.317 0.000 1.139 150 H CA -0.575 55.613 56.048 0.233 0.000 1.552 150 H CB 0.954 30.814 29.762 0.163 0.000 1.663 150 H HN 0.918 nan 8.280 nan 0.000 0.517 151 T N 1.094 115.781 114.554 0.221 0.000 2.689 151 T HA 0.001 4.351 4.350 0.000 0.000 0.308 151 T C 0.644 175.284 174.700 -0.100 0.000 1.021 151 T CA -0.772 61.358 62.100 0.050 0.000 0.973 151 T CB 1.031 69.876 68.868 -0.039 0.000 1.113 151 T HN 0.586 nan 8.240 nan 0.000 0.522 152 Q N 0.835 120.565 119.800 -0.118 0.000 2.269 152 Q HA 0.176 4.516 4.340 0.000 0.000 0.300 152 Q C -0.382 175.578 176.000 -0.065 0.000 1.070 152 Q CA 0.460 56.211 55.803 -0.087 0.000 0.957 152 Q CB -0.163 28.525 28.738 -0.082 0.000 1.131 152 Q HN 0.692 nan 8.270 nan 0.000 0.377 153 S N 3.668 119.334 115.700 -0.057 0.000 2.601 153 S HA 0.135 4.605 4.470 0.000 0.000 0.271 153 S C -0.621 173.960 174.600 -0.033 0.000 1.305 153 S CA -0.704 57.479 58.200 -0.028 0.000 1.022 153 S CB 0.564 63.765 63.200 0.003 0.000 0.940 153 S HN 0.669 nan 8.310 nan 0.000 0.525 154 E N 2.010 122.176 120.200 -0.057 0.000 2.292 154 E HA 0.080 4.430 4.350 0.000 0.000 0.265 154 E C -0.814 175.750 176.600 -0.059 0.000 1.093 154 E CA 0.147 56.510 56.400 -0.062 0.000 0.922 154 E CB 0.293 29.936 29.700 -0.094 0.000 1.001 154 E HN 0.296 nan 8.360 nan 0.000 0.444 155 D N 1.199 121.574 120.400 -0.041 0.000 2.481 155 D HA 0.179 4.819 4.640 0.000 0.000 0.244 155 D C 0.424 176.684 176.300 -0.067 0.000 1.057 155 D CA -0.583 53.385 54.000 -0.052 0.000 0.848 155 D CB 1.838 42.624 40.800 -0.024 0.000 1.388 155 D HN 0.131 nan 8.370 nan 0.000 0.475 156 S N 2.198 117.838 115.700 -0.100 0.000 2.356 156 S HA -0.146 4.324 4.470 0.000 0.000 0.223 156 S C 1.797 176.340 174.600 -0.095 0.000 1.032 156 S CA 0.748 58.892 58.200 -0.094 0.000 1.005 156 S CB 0.017 63.154 63.200 -0.105 0.000 0.867 156 S HN 0.482 nan 8.310 nan 0.000 0.449 157 R N 0.868 121.285 120.500 -0.139 0.000 2.096 157 R HA -0.043 4.297 4.340 0.000 0.000 0.240 157 R C 1.136 177.432 176.300 -0.007 0.000 1.139 157 R CA 0.478 56.535 56.100 -0.072 0.000 0.952 157 R CB -1.789 28.483 30.300 -0.046 0.000 0.854 157 R HN 0.374 nan 8.270 nan 0.000 0.436 158 c N 1.638 120.242 118.600 0.006 0.000 2.563 158 c HA 0.137 4.707 4.570 0.000 0.000 0.411 158 c C 1.564 175.638 174.090 -0.027 0.000 1.386 158 c CA -0.771 55.590 56.329 0.054 0.000 1.703 158 c CB -0.596 41.948 42.510 0.057 0.000 2.596 158 c HN 0.473 nan 8.230 nan 0.000 0.605 159 G N 2.972 111.760 108.800 -0.020 0.000 2.391 159 G HA2 0.391 4.351 3.960 0.000 0.000 0.234 159 G HA3 0.391 4.351 3.960 0.000 0.000 0.234 159 G C 0.344 174.835 174.900 -0.682 0.000 1.284 159 G CA 0.119 44.923 45.100 -0.493 0.000 0.873 159 G HN 1.367 nan 8.290 nan 0.000 0.549 160 A N 1.399 123.970 122.820 -0.416 0.000 2.537 160 A HA 0.515 4.835 4.320 0.000 0.000 0.260 160 A C 1.704 179.126 177.584 -0.270 0.000 1.082 160 A CA 1.189 53.071 52.037 -0.258 0.000 0.765 160 A CB -0.519 18.391 19.000 -0.150 0.000 1.019 160 A HN 2.613 nan 8.150 nan 0.000 0.507 161 G N 1.896 110.604 108.800 -0.152 0.000 2.213 161 G HA2 -0.283 3.677 3.960 0.000 0.000 0.236 161 G HA3 -0.283 3.677 3.960 0.000 0.000 0.236 161 G C 0.734 175.663 174.900 0.048 0.000 0.991 161 G CA 0.771 45.840 45.100 -0.052 0.000 0.629 161 G HN 0.941 nan 8.290 nan 0.000 0.517 162 H N 0.630 119.689 119.070 -0.017 0.000 2.423 162 H HA 0.014 4.570 4.556 0.000 0.000 0.297 162 H C 2.354 177.665 175.328 -0.029 0.000 1.075 162 H CA 0.784 56.820 56.048 -0.020 0.000 1.342 162 H CB 0.069 29.823 29.762 -0.013 0.000 1.395 162 H HN 0.432 nan 8.280 nan 0.000 0.530 163 D N 0.814 121.265 120.400 0.084 0.000 2.269 163 D HA -0.237 4.403 4.640 0.000 0.000 0.191 163 D C 2.117 178.421 176.300 0.007 0.000 1.007 163 D CA 1.464 55.479 54.000 0.024 0.000 0.855 163 D CB -0.319 40.479 40.800 -0.003 0.000 0.979 163 D HN 0.247 nan 8.370 nan 0.000 0.452 164 R N 0.668 121.172 120.500 0.007 0.000 2.073 164 R HA -0.109 4.231 4.340 0.000 0.000 0.234 164 R C 2.102 178.392 176.300 -0.018 0.000 1.134 164 R CA 1.437 57.530 56.100 -0.010 0.000 0.952 164 R CB 0.014 30.312 30.300 -0.004 0.000 0.850 164 R HN 0.101 nan 8.270 nan 0.000 0.433 165 K N 0.126 120.532 120.400 0.009 0.000 2.063 165 K HA -0.154 4.166 4.320 0.000 0.000 0.208 165 K C 2.100 178.677 176.600 -0.040 0.000 1.048 165 K CA 1.782 58.065 56.287 -0.006 0.000 0.928 165 K CB -0.147 32.368 32.500 0.024 0.000 0.713 165 K HN 0.282 nan 8.250 nan 0.000 0.442 166 I N 0.451 120.996 120.570 -0.041 0.000 2.286 166 I HA -0.241 3.929 4.170 0.000 0.000 0.245 166 I C 2.420 178.457 176.117 -0.134 0.000 1.104 166 I CA 0.977 62.230 61.300 -0.078 0.000 1.397 166 I CB -0.210 37.753 38.000 -0.062 0.000 1.072 166 I HN 0.156 nan 8.210 nan 0.000 0.417 167 R N 0.762 121.188 120.500 -0.123 0.000 2.103 167 R HA -0.215 4.125 4.340 0.000 0.000 0.242 167 R C 2.401 178.596 176.300 -0.176 0.000 1.142 167 R CA 1.714 57.714 56.100 -0.168 0.000 0.960 167 R CB -0.471 29.765 30.300 -0.107 0.000 0.858 167 R HN 0.390 nan 8.270 nan 0.000 0.439 168 A N 1.272 124.019 122.820 -0.123 0.000 1.877 168 A HA -0.192 4.128 4.320 0.000 0.000 0.216 168 A C 1.930 179.445 177.584 -0.115 0.000 1.186 168 A CA 1.371 53.342 52.037 -0.111 0.000 0.620 168 A CB -0.372 18.581 19.000 -0.078 0.000 0.822 168 A HN 0.333 nan 8.150 nan 0.000 0.443 169 E N -0.352 119.785 120.200 -0.105 0.000 2.085 169 E HA -0.264 4.086 4.350 0.000 0.000 0.194 169 E C 2.287 178.819 176.600 -0.113 0.000 0.994 169 E CA 1.519 57.870 56.400 -0.082 0.000 0.801 169 E CB -0.262 29.403 29.700 -0.059 0.000 0.743 169 E HN 0.738 nan 8.360 nan 0.000 0.453 170 Q N 0.018 119.668 119.800 -0.250 0.000 2.084 170 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 170 Q C 2.255 178.069 176.000 -0.309 0.000 0.978 170 Q CA 1.400 56.896 55.803 -0.512 0.000 0.844 170 Q CB -0.069 27.973 28.738 -1.160 0.000 0.898 170 Q HN 0.351 nan 8.270 nan 0.000 0.426 171 M N 0.253 119.711 119.600 -0.238 0.000 2.099 171 M HA -0.158 4.322 4.480 0.000 0.000 0.262 171 M C 1.958 178.194 176.300 -0.106 0.000 1.067 171 M CA 1.459 56.668 55.300 -0.153 0.000 1.124 171 M CB -0.312 32.194 32.600 -0.157 0.000 1.353 171 M HN 0.025 nan 8.290 nan 0.000 0.410 172 K N 0.552 120.900 120.400 -0.087 0.000 2.113 172 K HA -0.180 4.140 4.320 0.000 0.000 0.208 172 K C 1.786 178.381 176.600 -0.010 0.000 1.047 172 K CA 1.384 57.641 56.287 -0.051 0.000 0.928 172 K CB -0.234 32.243 32.500 -0.039 0.000 0.716 172 K HN 0.427 nan 8.250 nan 0.000 0.446 173 E N 0.591 120.809 120.200 0.029 0.000 2.160 173 E HA -0.177 4.173 4.350 0.000 0.000 0.195 173 E C 1.979 178.591 176.600 0.021 0.000 0.991 173 E CA 0.957 57.423 56.400 0.110 0.000 0.810 173 E CB -0.051 29.813 29.700 0.274 0.000 0.742 173 E HN 0.340 nan 8.360 nan 0.000 0.466 174 I N 0.742 121.244 120.570 -0.113 0.000 2.206 174 I HA -0.226 3.944 4.170 0.000 0.000 0.239 174 I C 2.695 178.697 176.117 -0.192 0.000 1.078 174 I CA 1.136 62.177 61.300 -0.432 0.000 1.367 174 I CB -0.442 37.268 38.000 -0.484 0.000 1.078 174 I HN 0.106 nan 8.210 nan 0.000 0.413 175 S N 0.042 115.669 115.700 -0.121 0.000 2.440 175 S HA -0.247 4.223 4.470 0.000 0.000 0.238 175 S C 1.577 176.161 174.600 -0.027 0.000 1.010 175 S CA 1.722 59.878 58.200 -0.072 0.000 0.972 175 S CB -0.437 62.718 63.200 -0.076 0.000 0.774 175 S HN 0.408 nan 8.310 nan 0.000 0.501 176 D N 0.822 121.223 120.400 0.001 0.000 2.120 176 D HA -0.003 4.637 4.640 0.000 0.000 0.202 176 D C 1.527 177.861 176.300 0.056 0.000 0.972 176 D CA 0.811 54.829 54.000 0.030 0.000 0.837 176 D CB -0.472 40.361 40.800 0.057 0.000 0.989 176 D HN 0.427 nan 8.370 nan 0.000 0.469 177 F N 0.336 120.255 119.950 -0.051 0.000 2.202 177 F HA -0.180 4.347 4.527 0.000 0.000 0.301 177 F C 1.810 177.557 175.800 -0.090 0.000 1.082 177 F CA 1.036 59.023 58.000 -0.022 0.000 1.313 177 F CB -0.010 39.024 39.000 0.057 0.000 1.024 177 F HN -0.120 nan 8.300 nan 0.000 0.495 178 V N 0.610 120.512 119.914 -0.019 0.000 2.407 178 V HA -0.233 3.887 4.120 0.000 0.000 0.245 178 V C 2.303 178.311 176.094 -0.144 0.000 1.041 178 V CA 2.022 64.246 62.300 -0.128 0.000 1.040 178 V CB -0.599 31.181 31.823 -0.071 0.000 0.671 178 V HN 0.251 nan 8.190 nan 0.000 0.455 179 K N 0.479 120.835 120.400 -0.073 0.000 2.002 179 K HA -0.163 4.157 4.320 0.000 0.000 0.209 179 K C 2.092 178.633 176.600 -0.098 0.000 1.048 179 K CA 1.474 57.734 56.287 -0.045 0.000 0.930 179 K CB -0.256 32.226 32.500 -0.029 0.000 0.714 179 K HN 0.365 nan 8.250 nan 0.000 0.438 180 K N 0.829 121.148 120.400 -0.137 0.000 2.515 180 K HA -0.103 4.217 4.320 0.000 0.000 0.196 180 K C 1.744 178.201 176.600 -0.238 0.000 1.038 180 K CA 0.693 56.889 56.287 -0.152 0.000 0.967 180 K CB 0.090 32.519 32.500 -0.120 0.000 0.780 180 K HN -0.079 nan 8.250 nan 0.000 0.483 181 K N 1.050 121.235 120.400 -0.359 0.000 2.418 181 K HA -0.020 4.300 4.320 0.000 0.000 0.195 181 K C 0.060 176.526 176.600 -0.224 0.000 1.035 181 K CA 0.302 56.333 56.287 -0.426 0.000 1.003 181 K CB 0.049 32.113 32.500 -0.728 0.000 0.793 181 K HN -0.025 nan 8.250 nan 0.000 0.494 182 N N 0.740 119.355 118.700 -0.142 0.000 2.758 182 N HA -0.192 4.548 4.740 0.000 0.000 0.248 182 N C -1.183 174.306 175.510 -0.035 0.000 1.076 182 N CA 0.696 53.705 53.050 -0.068 0.000 0.696 182 N CB -1.301 37.148 38.487 -0.063 0.000 0.979 182 N HN 0.280 nan 8.380 nan 0.000 0.550 183 I N 0.847 121.410 120.570 -0.013 0.000 2.474 183 I HA 0.166 4.336 4.170 0.000 0.000 0.287 183 I C -1.558 174.620 176.117 0.102 0.000 1.048 183 I CA -1.493 59.805 61.300 -0.004 0.000 1.383 183 I CB 0.523 38.392 38.000 -0.217 0.000 1.412 183 I HN -0.064 nan 8.210 nan 0.000 0.531 184 P HA 0.046 nan 4.420 nan 0.000 0.264 184 P C 0.159 177.483 177.300 0.039 0.000 1.193 184 P CA -0.091 63.036 63.100 0.045 0.000 0.763 184 P CB 0.409 32.150 31.700 0.067 0.000 0.810 185 K N 2.001 122.342 120.400 -0.098 0.000 2.360 185 K HA -0.152 4.168 4.320 0.000 0.000 0.201 185 K C 1.000 177.573 176.600 -0.046 0.000 1.046 185 K CA 1.353 57.519 56.287 -0.202 0.000 0.940 185 K CB -0.177 32.191 32.500 -0.221 0.000 0.748 185 K HN 0.630 nan 8.250 nan 0.000 0.465 186 D N 0.578 120.986 120.400 0.012 0.000 2.342 186 D HA -0.024 4.616 4.640 0.000 0.000 0.221 186 D C -0.393 175.951 176.300 0.074 0.000 1.101 186 D CA 0.110 54.130 54.000 0.033 0.000 0.837 186 D CB 0.122 40.935 40.800 0.021 0.000 0.938 186 D HN 0.145 nan 8.370 nan 0.000 0.508 187 E N 0.125 120.401 120.200 0.128 0.000 2.199 187 E HA 0.325 4.675 4.350 0.000 0.000 0.269 187 E C -0.595 176.115 176.600 0.184 0.000 0.899 187 E CA -0.763 55.743 56.400 0.177 0.000 0.772 187 E CB 1.723 31.586 29.700 0.272 0.000 1.155 187 E HN -0.075 nan 8.360 nan 0.000 0.408 188 T N 1.256 115.897 114.554 0.145 0.000 2.907 188 T HA 0.209 4.559 4.350 0.000 0.000 0.298 188 T C -0.113 174.626 174.700 0.066 0.000 1.017 188 T CA -0.427 61.693 62.100 0.034 0.000 1.118 188 T CB 0.722 69.545 68.868 -0.076 0.000 0.948 188 T HN 0.106 nan 8.240 nan 0.000 0.531 189 V N 3.949 123.810 119.914 -0.089 0.000 2.349 189 V HA 0.293 4.413 4.120 0.000 0.000 0.284 189 V C -1.001 175.058 176.094 -0.059 0.000 1.014 189 V CA -0.923 61.354 62.300 -0.039 0.000 0.826 189 V CB 0.217 31.890 31.823 -0.250 0.000 1.009 189 V HN 0.803 nan 8.190 nan 0.000 0.431 190 Y N 4.999 125.344 120.300 0.075 0.000 2.304 190 Y HA 0.617 5.167 4.550 0.000 0.000 0.328 190 Y C 0.365 176.311 175.900 0.077 0.000 1.123 190 Y CA -0.289 57.851 58.100 0.067 0.000 1.218 190 Y CB 1.229 39.715 38.460 0.044 0.000 1.207 190 Y HN 0.432 nan 8.280 nan 0.000 0.495 191 I N 2.259 122.970 120.570 0.235 0.000 2.498 191 I HA 0.769 4.939 4.170 0.000 0.000 0.290 191 I C 0.110 176.347 176.117 0.200 0.000 1.032 191 I CA -0.507 60.903 61.300 0.183 0.000 1.073 191 I CB 2.204 40.283 38.000 0.133 0.000 1.251 191 I HN 0.750 nan 8.210 nan 0.000 0.426 192 G N 2.786 111.684 108.800 0.163 0.000 2.523 192 G HA2 0.743 4.703 3.960 0.000 0.000 0.291 192 G HA3 0.743 4.703 3.960 0.000 0.000 0.291 192 G C -0.925 174.058 174.900 0.137 0.000 1.450 192 G CA -0.118 45.064 45.100 0.137 0.000 0.790 192 G HN 1.084 nan 8.290 nan 0.000 0.496 193 G N -0.670 108.209 108.800 0.132 0.000 2.347 193 G HA2 0.413 4.373 3.960 0.000 0.000 0.341 193 G HA3 0.413 4.373 3.960 0.000 0.000 0.341 193 G C -1.432 173.574 174.900 0.176 0.000 1.287 193 G CA 0.036 45.213 45.100 0.128 0.000 0.984 193 G HN 1.084 nan 8.290 nan 0.000 0.526 194 D N 0.499 120.984 120.400 0.143 0.000 2.349 194 D HA 0.272 4.912 4.640 0.000 0.000 0.266 194 D C 1.561 178.055 176.300 0.323 0.000 1.293 194 D CA -0.081 54.032 54.000 0.188 0.000 0.926 194 D CB 0.283 41.105 40.800 0.037 0.000 1.090 194 D HN 0.386 nan 8.370 nan 0.000 0.502 195 L N 3.177 124.602 121.223 0.337 0.000 2.628 195 L HA 0.120 4.460 4.340 0.000 0.000 0.229 195 L C 0.649 177.647 176.870 0.212 0.000 1.137 195 L CA -0.343 54.662 54.840 0.275 0.000 0.909 195 L CB -0.397 41.822 42.059 0.265 0.000 1.137 195 L HN 0.417 nan 8.230 nan 0.000 0.470 196 N N 1.228 120.064 118.700 0.227 0.000 2.707 196 N HA -0.159 4.581 4.740 0.000 0.000 0.253 196 N C -0.824 174.763 175.510 0.128 0.000 0.998 196 N CA 0.514 53.649 53.050 0.142 0.000 0.751 196 N CB -0.875 37.661 38.487 0.082 0.000 0.920 196 N HN 0.077 nan 8.380 nan 0.000 0.539 197 V N 0.817 120.864 119.914 0.223 0.000 2.524 197 V HA 0.230 4.350 4.120 0.000 0.000 0.297 197 V C 0.362 176.662 176.094 0.343 0.000 1.035 197 V CA -1.085 61.336 62.300 0.200 0.000 0.867 197 V CB 2.093 33.974 31.823 0.098 0.000 1.004 197 V HN 0.212 nan 8.190 nan 0.000 0.426 198 N N 3.562 122.415 118.700 0.255 0.000 2.518 198 N HA 0.137 4.877 4.740 0.000 0.000 0.266 198 N C -0.089 175.611 175.510 0.317 0.000 1.196 198 N CA 0.005 53.216 53.050 0.268 0.000 0.947 198 N CB 1.032 39.612 38.487 0.154 0.000 1.098 198 N HN 0.711 nan 8.380 nan 0.000 0.450 199 K N 1.126 121.682 120.400 0.259 0.000 2.276 199 K HA 0.222 4.542 4.320 0.000 0.000 0.259 199 K C 0.573 177.067 176.600 -0.176 0.000 1.001 199 K CA 0.555 56.823 56.287 -0.033 0.000 0.927 199 K CB 0.124 32.484 32.500 -0.232 0.000 0.969 199 K HN 0.698 nan 8.250 nan 0.000 0.490 200 G N 1.937 110.463 108.800 -0.458 0.000 2.395 200 G HA2 -0.265 3.695 3.960 0.000 0.000 0.300 200 G HA3 -0.265 3.695 3.960 0.000 0.000 0.300 200 G C -0.022 174.829 174.900 -0.082 0.000 0.998 200 G CA 0.975 45.916 45.100 -0.264 0.000 1.046 200 G HN 0.797 nan 8.290 nan 0.000 0.513 201 T N -4.048 110.512 114.554 0.010 0.000 2.888 201 T HA 0.770 5.120 4.350 0.000 0.000 0.288 201 T C -1.104 173.647 174.700 0.086 0.000 1.063 201 T CA -0.947 61.187 62.100 0.055 0.000 1.010 201 T CB 2.609 71.525 68.868 0.080 0.000 1.214 201 T HN -0.126 nan 8.240 nan 0.000 0.533 202 P HA -0.045 nan 4.420 nan 0.000 0.215 202 P C 1.365 178.704 177.300 0.064 0.000 1.157 202 P CA 1.124 64.254 63.100 0.050 0.000 0.868 202 P CB 0.062 31.778 31.700 0.027 0.000 0.788 203 E N -1.453 118.784 120.200 0.063 0.000 2.160 203 E HA -0.223 4.127 4.350 0.000 0.000 0.195 203 E C 1.807 178.432 176.600 0.042 0.000 0.991 203 E CA 0.692 57.114 56.400 0.037 0.000 0.810 203 E CB -0.554 29.165 29.700 0.031 0.000 0.742 203 E HN 0.128 nan 8.360 nan 0.000 0.466 204 F N 1.608 121.537 119.950 -0.036 0.000 2.095 204 F HA -0.223 4.304 4.527 0.000 0.000 0.298 204 F C 1.973 177.719 175.800 -0.091 0.000 1.104 204 F CA 1.803 59.768 58.000 -0.059 0.000 1.232 204 F CB 0.046 39.032 39.000 -0.025 0.000 0.987 204 F HN -0.098 nan 8.300 nan 0.000 0.475 205 K N -0.183 120.330 120.400 0.188 0.000 2.103 205 K HA -0.200 4.120 4.320 0.000 0.000 0.207 205 K C 1.623 178.176 176.600 -0.078 0.000 1.048 205 K CA 1.707 58.037 56.287 0.071 0.000 0.930 205 K CB -0.381 32.164 32.500 0.075 0.000 0.716 205 K HN 0.282 nan 8.250 nan 0.000 0.444 206 D N 0.864 121.213 120.400 -0.085 0.000 2.117 206 D HA -0.152 4.488 4.640 0.000 0.000 0.198 206 D C 1.778 177.961 176.300 -0.196 0.000 0.982 206 D CA 0.966 54.897 54.000 -0.115 0.000 0.828 206 D CB -0.139 40.611 40.800 -0.083 0.000 0.967 206 D HN 0.152 nan 8.370 nan 0.000 0.464 207 M N 0.203 119.636 119.600 -0.278 0.000 2.108 207 M HA -0.180 4.300 4.480 0.000 0.000 0.261 207 M C 1.805 177.824 176.300 -0.468 0.000 1.066 207 M CA 1.355 56.428 55.300 -0.379 0.000 1.107 207 M CB -0.071 32.227 32.600 -0.504 0.000 1.356 207 M HN -0.008 nan 8.290 nan 0.000 0.406 208 L N 0.151 121.046 121.223 -0.547 0.000 2.042 208 L HA -0.260 4.080 4.340 0.000 0.000 0.210 208 L C 2.501 179.181 176.870 -0.316 0.000 1.076 208 L CA 1.690 56.226 54.840 -0.508 0.000 0.749 208 L CB -0.844 40.976 42.059 -0.399 0.000 0.893 208 L HN 0.401 nan 8.230 nan 0.000 0.432 209 K N -0.289 119.976 120.400 -0.225 0.000 2.007 209 K HA -0.094 4.226 4.320 0.000 0.000 0.206 209 K C 1.915 178.424 176.600 -0.152 0.000 1.047 209 K CA 1.165 57.358 56.287 -0.156 0.000 0.937 209 K CB -0.234 32.199 32.500 -0.113 0.000 0.718 209 K HN 0.262 nan 8.250 nan 0.000 0.438 210 N N 1.314 119.917 118.700 -0.162 0.000 2.149 210 N HA -0.137 4.603 4.740 0.000 0.000 0.188 210 N C 1.761 177.181 175.510 -0.151 0.000 1.019 210 N CA 1.083 54.048 53.050 -0.142 0.000 0.857 210 N CB -0.177 38.225 38.487 -0.141 0.000 0.997 210 N HN 0.144 nan 8.380 nan 0.000 0.426 211 L N -0.188 120.915 121.223 -0.201 0.000 2.418 211 L HA 0.026 4.366 4.340 0.000 0.000 0.218 211 L C 0.197 176.970 176.870 -0.162 0.000 1.125 211 L CA 0.132 54.860 54.840 -0.188 0.000 0.835 211 L CB -0.230 41.685 42.059 -0.240 0.000 0.953 211 L HN 0.188 nan 8.230 nan 0.000 0.454 212 N N -0.024 118.573 118.700 -0.170 0.000 2.783 212 N HA -0.155 4.585 4.740 0.000 0.000 0.247 212 N C -0.607 174.822 175.510 -0.134 0.000 1.089 212 N CA 0.795 53.768 53.050 -0.128 0.000 0.690 212 N CB -1.132 37.309 38.487 -0.077 0.000 0.991 212 N HN 0.221 nan 8.380 nan 0.000 0.552 213 V N -2.912 116.868 119.914 -0.222 0.000 3.103 213 V HA 0.726 4.846 4.120 0.000 0.000 0.318 213 V C 0.483 176.436 176.094 -0.236 0.000 1.114 213 V CA -1.065 61.103 62.300 -0.220 0.000 1.020 213 V CB 2.090 33.729 31.823 -0.307 0.000 1.085 213 V HN 0.262 nan 8.190 nan 0.000 0.446 214 N N 0.854 119.479 118.700 -0.126 0.000 2.466 214 N HA 0.399 5.139 4.740 0.000 0.000 0.294 214 N C -0.898 174.616 175.510 0.005 0.000 1.129 214 N CA -0.674 52.338 53.050 -0.065 0.000 0.931 214 N CB 1.099 39.582 38.487 -0.005 0.000 1.193 214 N HN 0.905 nan 8.380 nan 0.000 0.500 215 D N 0.433 120.876 120.400 0.071 0.000 2.362 215 D HA 0.154 4.794 4.640 0.000 0.000 0.238 215 D C -0.327 176.112 176.300 0.232 0.000 1.212 215 D CA -0.126 54.035 54.000 0.268 0.000 0.902 215 D CB 0.840 41.844 40.800 0.339 0.000 1.180 215 D HN 0.214 nan 8.370 nan 0.000 0.445 216 V N -1.077 118.954 119.914 0.194 0.000 3.145 216 V HA 0.594 4.714 4.120 0.000 0.000 0.311 216 V C -0.231 175.727 176.094 -0.228 0.000 1.238 216 V CA -1.002 61.273 62.300 -0.041 0.000 1.066 216 V CB 1.074 32.820 31.823 -0.128 0.000 1.144 216 V HN 0.417 nan 8.190 nan 0.000 0.465 217 L N 0.935 122.020 121.223 -0.231 0.000 2.334 217 L HA 0.547 4.887 4.340 0.000 0.000 0.277 217 L C -1.076 175.601 176.870 -0.322 0.000 1.075 217 L CA -0.370 54.370 54.840 -0.167 0.000 0.804 217 L CB 1.123 43.157 42.059 -0.041 0.000 1.174 217 L HN 0.667 nan 8.230 nan 0.000 0.438 218 Y N 1.163 121.499 120.300 0.061 0.000 2.446 218 Y HA 0.732 5.282 4.550 0.000 0.000 0.338 218 Y C 0.273 176.203 175.900 0.051 0.000 1.055 218 Y CA -0.638 57.502 58.100 0.068 0.000 1.101 218 Y CB 2.042 40.549 38.460 0.079 0.000 1.221 218 Y HN 0.617 nan 8.280 nan 0.000 0.460 219 A N 1.023 123.964 122.820 0.201 0.000 2.556 219 A HA 0.834 5.154 4.320 0.000 0.000 0.294 219 A C 0.174 177.818 177.584 0.099 0.000 1.091 219 A CA -0.208 51.897 52.037 0.113 0.000 0.704 219 A CB 0.998 20.036 19.000 0.063 0.000 1.300 219 A HN 1.468 nan 8.150 nan 0.000 0.406 220 G N 0.043 108.880 108.800 0.062 0.000 2.528 220 G HA2 -0.096 3.864 3.960 0.000 0.000 0.262 220 G HA3 -0.096 3.864 3.960 0.000 0.000 0.262 220 G C 0.188 175.120 174.900 0.053 0.000 1.200 220 G CA 0.624 45.755 45.100 0.050 0.000 0.951 220 G HN 1.940 nan 8.290 nan 0.000 0.566 221 H N 2.002 121.049 119.070 -0.038 0.000 2.852 221 H HA 0.375 4.931 4.556 0.000 0.000 0.362 221 H C 1.711 177.005 175.328 -0.056 0.000 1.122 221 H CA 1.077 57.089 56.048 -0.061 0.000 1.419 221 H CB 0.576 30.277 29.762 -0.102 0.000 1.401 221 H HN 0.699 nan 8.280 nan 0.000 0.609 222 N N 0.719 119.308 118.700 -0.186 0.000 2.238 222 N HA 0.040 4.780 4.740 0.000 0.000 0.222 222 N C -1.383 174.128 175.510 0.003 0.000 1.133 222 N CA -0.117 52.905 53.050 -0.047 0.000 0.854 222 N CB 0.393 38.827 38.487 -0.089 0.000 1.041 222 N HN 0.365 nan 8.380 nan 0.000 0.510 223 S N -2.074 113.670 115.700 0.075 0.000 2.556 223 S HA 0.472 4.942 4.470 0.000 0.000 0.271 223 S C 0.485 174.990 174.600 -0.158 0.000 1.135 223 S CA -0.267 57.908 58.200 -0.042 0.000 0.858 223 S CB 1.478 64.724 63.200 0.076 0.000 1.114 223 S HN 0.167 nan 8.310 nan 0.000 0.468 224 T N -2.993 111.416 114.554 -0.241 0.000 3.023 224 T HA 0.183 4.533 4.350 0.000 0.000 0.249 224 T C -0.120 174.566 174.700 -0.022 0.000 1.050 224 T CA -0.039 61.941 62.100 -0.199 0.000 1.088 224 T CB -0.160 68.566 68.868 -0.236 0.000 0.946 224 T HN 0.665 nan 8.240 nan 0.000 0.480 225 W N 2.939 124.157 121.300 -0.138 0.000 2.363 225 W HA 0.610 5.270 4.660 0.000 0.000 0.314 225 W C -1.755 174.716 176.519 -0.081 0.000 0.994 225 W CA -1.325 55.958 57.345 -0.104 0.000 1.449 225 W CB 0.952 30.362 29.460 -0.083 0.000 1.248 225 W HN -0.013 nan 8.180 nan 0.000 0.409 226 D N 7.491 127.605 120.400 -0.476 0.000 2.420 226 D HA 0.321 4.961 4.640 0.000 0.000 0.255 226 D C -1.855 174.142 176.300 -0.506 0.000 1.185 226 D CA -2.393 51.369 54.000 -0.398 0.000 0.904 226 D CB 2.214 42.901 40.800 -0.189 0.000 1.102 226 D HN 0.080 nan 8.370 nan 0.000 0.534 227 P HA -0.090 nan 4.420 nan 0.000 0.222 227 P C 0.963 178.119 177.300 -0.240 0.000 1.147 227 P CA 1.146 63.951 63.100 -0.492 0.000 0.790 227 P CB 0.440 31.895 31.700 -0.408 0.000 0.780 228 Q N -1.074 118.616 119.800 -0.184 0.000 2.165 228 Q HA 0.003 4.343 4.340 0.000 0.000 0.197 228 Q C 1.918 177.869 176.000 -0.081 0.000 0.952 228 Q CA 1.610 57.354 55.803 -0.098 0.000 0.848 228 Q CB -0.236 28.465 28.738 -0.062 0.000 0.931 228 Q HN 0.293 nan 8.270 nan 0.000 0.470 229 S N -0.355 115.285 115.700 -0.099 0.000 2.540 229 S HA 0.102 4.572 4.470 0.000 0.000 0.218 229 S C 0.362 174.884 174.600 -0.130 0.000 0.977 229 S CA -0.444 57.703 58.200 -0.088 0.000 0.918 229 S CB 0.235 63.397 63.200 -0.064 0.000 0.806 229 S HN 0.059 nan 8.310 nan 0.000 0.496 230 N N 2.167 120.768 118.700 -0.164 0.000 2.518 230 N HA 0.265 5.005 4.740 0.000 0.000 0.254 230 N C 1.018 176.462 175.510 -0.109 0.000 0.979 230 N CA 0.383 53.333 53.050 -0.167 0.000 0.930 230 N CB 1.948 40.283 38.487 -0.253 0.000 1.152 230 N HN 0.254 nan 8.380 nan 0.000 0.505 231 S N 3.940 119.609 115.700 -0.051 0.000 2.372 231 S HA -0.214 4.256 4.470 0.000 0.000 0.227 231 S C 1.818 176.451 174.600 0.055 0.000 1.044 231 S CA 1.034 59.238 58.200 0.006 0.000 1.050 231 S CB -0.432 62.778 63.200 0.017 0.000 0.901 231 S HN 0.615 nan 8.310 nan 0.000 0.447 232 I N 2.430 123.025 120.570 0.042 0.000 2.233 232 I HA -0.045 4.125 4.170 0.000 0.000 0.243 232 I C 3.132 179.298 176.117 0.081 0.000 1.093 232 I CA 0.934 62.296 61.300 0.103 0.000 1.380 232 I CB -0.811 37.225 38.000 0.060 0.000 1.067 232 I HN 0.429 nan 8.210 nan 0.000 0.413 233 A N 0.990 123.763 122.820 -0.080 0.000 1.892 233 A HA -0.318 4.002 4.320 0.000 0.000 0.218 233 A C 2.372 179.918 177.584 -0.063 0.000 1.188 233 A CA 2.328 54.245 52.037 -0.200 0.000 0.631 233 A CB -0.673 17.884 19.000 -0.738 0.000 0.822 233 A HN 0.360 nan 8.150 nan 0.000 0.447 234 K N -1.904 118.458 120.400 -0.062 0.000 2.103 234 K HA -0.212 4.108 4.320 0.000 0.000 0.207 234 K C 1.917 178.573 176.600 0.094 0.000 1.048 234 K CA 1.819 58.102 56.287 -0.006 0.000 0.930 234 K CB -0.385 32.106 32.500 -0.015 0.000 0.716 234 K HN 0.599 nan 8.250 nan 0.000 0.444 235 Y N 1.149 121.478 120.300 0.050 0.000 2.224 235 Y HA -0.202 4.348 4.550 0.000 0.000 0.289 235 Y C 1.700 177.663 175.900 0.104 0.000 1.146 235 Y CA 1.690 59.842 58.100 0.087 0.000 1.182 235 Y CB 0.034 38.577 38.460 0.138 0.000 0.983 235 Y HN 0.194 nan 8.280 nan 0.000 0.524 236 N N -1.022 117.888 118.700 0.349 0.000 2.290 236 N HA -0.090 4.650 4.740 0.000 0.000 0.179 236 N C -0.693 174.719 175.510 -0.163 0.000 1.016 236 N CA 1.186 54.359 53.050 0.204 0.000 0.871 236 N CB -0.038 38.694 38.487 0.409 0.000 0.987 236 N HN 0.366 nan 8.380 nan 0.000 0.431 237 Y N -0.647 119.737 120.300 0.140 0.000 2.535 237 Y HA 0.322 4.872 4.550 0.000 0.000 0.351 237 Y C -1.822 174.095 175.900 0.028 0.000 1.050 237 Y CA -1.605 56.568 58.100 0.122 0.000 1.168 237 Y CB 1.836 40.465 38.460 0.282 0.000 1.116 237 Y HN -0.024 nan 8.280 nan 0.000 0.654 238 P HA -0.224 nan 4.420 nan 0.000 0.217 238 P C 0.160 177.479 177.300 0.031 0.000 1.158 238 P CA 1.889 65.001 63.100 0.020 0.000 0.887 238 P CB 0.187 31.875 31.700 -0.020 0.000 0.792 239 N N -1.393 117.343 118.700 0.060 0.000 2.453 239 N HA 0.235 4.975 4.740 0.000 0.000 0.270 239 N C 0.462 176.022 175.510 0.084 0.000 1.195 239 N CA -0.416 52.666 53.050 0.052 0.000 0.902 239 N CB 0.385 38.897 38.487 0.041 0.000 1.186 239 N HN -0.007 nan 8.380 nan 0.000 0.510 240 G N 0.740 109.606 108.800 0.111 0.000 2.451 240 G HA2 0.288 4.248 3.960 0.000 0.000 0.303 240 G HA3 0.288 4.248 3.960 0.000 0.000 0.303 240 G C -0.507 174.440 174.900 0.078 0.000 1.166 240 G CA -0.639 44.551 45.100 0.150 0.000 0.884 240 G HN 0.150 nan 8.290 nan 0.000 0.514 241 K N 1.569 122.041 120.400 0.120 0.000 2.205 241 K HA 0.317 4.637 4.320 0.000 0.000 0.279 241 K C -2.423 174.260 176.600 0.137 0.000 1.027 241 K CA -1.306 55.036 56.287 0.091 0.000 0.932 241 K CB 1.465 34.017 32.500 0.086 0.000 1.032 241 K HN 0.225 nan 8.250 nan 0.000 0.466 242 P HA 0.037 nan 4.420 nan 0.000 0.271 242 P C -1.076 176.329 177.300 0.174 0.000 1.216 242 P CA 0.041 63.191 63.100 0.082 0.000 0.771 242 P CB 0.655 32.368 31.700 0.022 0.000 0.864 243 E N 0.856 121.221 120.200 0.275 0.000 2.312 243 E HA 0.299 4.649 4.350 0.000 0.000 0.267 243 E C -0.769 175.949 176.600 0.196 0.000 0.894 243 E CA -0.728 55.811 56.400 0.233 0.000 0.773 243 E CB 1.559 31.396 29.700 0.228 0.000 1.241 243 E HN 0.494 nan 8.360 nan 0.000 0.432 244 H N 2.975 122.093 119.070 0.080 0.000 2.685 244 H HA 0.260 4.816 4.556 0.000 0.000 0.286 244 H C -0.090 175.247 175.328 0.015 0.000 1.102 244 H CA -0.098 55.948 56.048 -0.004 0.000 1.254 244 H CB 0.249 29.971 29.762 -0.065 0.000 1.397 244 H HN 0.516 nan 8.280 nan 0.000 0.473 245 L N 2.829 124.135 121.223 0.138 0.000 2.749 245 L HA 0.210 4.550 4.340 0.000 0.000 0.242 245 L C -0.215 176.731 176.870 0.126 0.000 1.103 245 L CA 0.080 55.041 54.840 0.201 0.000 0.906 245 L CB 0.504 42.645 42.059 0.137 0.000 1.228 245 L HN 0.368 nan 8.230 nan 0.000 0.517 246 D N -0.323 120.001 120.400 -0.126 0.000 2.193 246 D HA 0.518 5.158 4.640 0.000 0.000 0.244 246 D C -1.114 175.010 176.300 -0.293 0.000 1.064 246 D CA 0.141 54.094 54.000 -0.079 0.000 0.845 246 D CB 1.178 41.947 40.800 -0.052 0.000 1.148 246 D HN -0.122 nan 8.370 nan 0.000 0.464 247 Y N 0.460 120.783 120.300 0.039 0.000 2.615 247 Y HA 0.561 5.111 4.550 0.000 0.000 0.341 247 Y C -0.400 175.321 175.900 -0.298 0.000 1.089 247 Y CA -1.163 56.821 58.100 -0.193 0.000 1.049 247 Y CB 1.830 40.000 38.460 -0.484 0.000 1.296 247 Y HN 0.141 nan 8.280 nan 0.000 0.470 248 I N 2.915 123.316 120.570 -0.282 0.000 2.476 248 I HA 0.312 4.482 4.170 0.000 0.000 0.281 248 I C -1.363 174.589 176.117 -0.275 0.000 1.040 248 I CA -0.263 60.928 61.300 -0.181 0.000 1.094 248 I CB 0.650 38.632 38.000 -0.029 0.000 1.219 248 I HN 0.395 nan 8.210 nan 0.000 0.450 249 F N 2.791 122.818 119.950 0.127 0.000 2.452 249 F HA 0.670 5.197 4.527 0.000 0.000 0.353 249 F C 0.792 176.598 175.800 0.009 0.000 1.089 249 F CA -0.698 57.330 58.000 0.047 0.000 1.080 249 F CB 1.379 40.370 39.000 -0.016 0.000 1.399 249 F HN 0.272 nan 8.300 nan 0.000 0.492 250 T N -2.349 112.295 114.554 0.151 0.000 2.921 250 T HA 0.313 4.663 4.350 0.000 0.000 0.297 250 T C -1.192 173.493 174.700 -0.024 0.000 1.013 250 T CA -0.986 61.081 62.100 -0.055 0.000 0.990 250 T CB 1.397 70.116 68.868 -0.248 0.000 1.023 250 T HN 0.509 nan 8.240 nan 0.000 0.447 251 D N 2.121 122.496 120.400 -0.042 0.000 2.586 251 D HA 0.014 4.654 4.640 0.000 0.000 0.234 251 D C 1.573 177.887 176.300 0.024 0.000 1.132 251 D CA 0.195 54.185 54.000 -0.017 0.000 0.860 251 D CB 0.883 41.657 40.800 -0.043 0.000 1.159 251 D HN 0.689 nan 8.370 nan 0.000 0.490 252 K N 2.080 122.482 120.400 0.004 0.000 2.283 252 K HA -0.114 4.206 4.320 0.000 0.000 0.202 252 K C 0.156 176.763 176.600 0.011 0.000 1.048 252 K CA 0.794 57.079 56.287 -0.004 0.000 0.948 252 K CB 0.274 32.754 32.500 -0.033 0.000 0.742 252 K HN 0.332 nan 8.250 nan 0.000 0.458 253 D N 0.609 121.040 120.400 0.052 0.000 2.336 253 D HA 0.104 4.744 4.640 0.000 0.000 0.228 253 D C -0.420 175.778 176.300 -0.169 0.000 1.120 253 D CA 0.281 54.261 54.000 -0.033 0.000 0.839 253 D CB 0.109 40.877 40.800 -0.053 0.000 0.932 253 D HN 0.322 nan 8.370 nan 0.000 0.509 254 H N -0.713 118.323 119.070 -0.057 0.000 2.908 254 H HA 0.283 4.839 4.556 0.000 0.000 0.350 254 H C -0.116 175.179 175.328 -0.054 0.000 1.217 254 H CA -0.886 55.130 56.048 -0.054 0.000 1.168 254 H CB 1.153 30.879 29.762 -0.060 0.000 1.891 254 H HN -0.298 nan 8.280 nan 0.000 0.566 255 K N 1.628 122.080 120.400 0.086 0.000 2.524 255 K HA -0.021 4.299 4.320 0.000 0.000 0.279 255 K C -0.596 175.994 176.600 -0.017 0.000 0.993 255 K CA -0.080 56.221 56.287 0.023 0.000 1.030 255 K CB 0.361 32.878 32.500 0.029 0.000 0.891 255 K HN 0.405 nan 8.250 nan 0.000 0.488 256 Q N 4.037 123.821 119.800 -0.026 0.000 2.241 256 Q HA 0.322 4.662 4.340 0.000 0.000 0.254 256 Q C -2.151 173.826 176.000 -0.038 0.000 0.917 256 Q CA -2.069 53.705 55.803 -0.048 0.000 0.919 256 Q CB 1.264 29.986 28.738 -0.026 0.000 1.237 256 Q HN 0.551 nan 8.270 nan 0.000 0.434 257 P HA 0.104 nan 4.420 nan 0.000 0.272 257 P C 0.303 177.611 177.300 0.013 0.000 1.240 257 P CA -0.246 62.855 63.100 0.001 0.000 0.791 257 P CB 0.895 32.619 31.700 0.039 0.000 0.978 258 K N -0.137 120.278 120.400 0.025 0.000 2.063 258 K HA -0.148 4.172 4.320 0.000 0.000 0.208 258 K C 0.625 177.234 176.600 0.016 0.000 1.048 258 K CA 1.408 57.706 56.287 0.018 0.000 0.928 258 K CB -0.064 32.449 32.500 0.021 0.000 0.713 258 K HN 0.304 nan 8.250 nan 0.000 0.442 259 Q N 0.578 120.390 119.800 0.020 0.000 3.025 259 Q HA 0.213 4.553 4.340 0.000 0.000 0.216 259 Q C -2.009 174.000 176.000 0.015 0.000 0.828 259 Q CA -0.186 55.626 55.803 0.015 0.000 0.806 259 Q CB 0.881 29.627 28.738 0.013 0.000 1.423 259 Q HN 0.052 nan 8.270 nan 0.000 0.455 260 L N 3.493 124.725 121.223 0.014 0.000 2.410 260 L HA 0.580 4.920 4.340 0.000 0.000 0.273 260 L C -1.093 175.763 176.870 -0.024 0.000 1.152 260 L CA 0.213 55.064 54.840 0.018 0.000 0.855 260 L CB 0.999 43.078 42.059 0.033 0.000 1.129 260 L HN 0.478 nan 8.230 nan 0.000 0.463 261 V N 4.815 124.713 119.914 -0.027 0.000 2.680 261 V HA 0.494 4.614 4.120 0.000 0.000 0.309 261 V C -0.540 175.503 176.094 -0.084 0.000 1.052 261 V CA -0.885 61.373 62.300 -0.070 0.000 0.908 261 V CB 2.141 33.947 31.823 -0.028 0.000 1.001 261 V HN 0.755 nan 8.190 nan 0.000 0.431 262 N N 3.041 121.651 118.700 -0.149 0.000 2.444 262 N HA 0.365 5.105 4.740 0.000 0.000 0.262 262 N C -0.689 174.837 175.510 0.026 0.000 0.974 262 N CA -0.380 52.627 53.050 -0.072 0.000 0.933 262 N CB 1.654 40.094 38.487 -0.078 0.000 1.137 262 N HN 0.817 nan 8.380 nan 0.000 0.498 263 E N 2.234 122.444 120.200 0.016 0.000 2.145 263 E HA 0.327 4.677 4.350 0.000 0.000 0.270 263 E C -1.035 175.563 176.600 -0.003 0.000 0.906 263 E CA -0.708 55.711 56.400 0.031 0.000 0.761 263 E CB 1.040 30.747 29.700 0.011 0.000 1.116 263 E HN 0.148 nan 8.360 nan 0.000 0.408 264 V N 5.071 124.991 119.914 0.011 0.000 2.455 264 V HA 0.124 4.244 4.120 0.000 0.000 0.273 264 V C -0.015 176.024 176.094 -0.092 0.000 1.045 264 V CA -0.443 61.813 62.300 -0.072 0.000 0.976 264 V CB 1.222 33.000 31.823 -0.075 0.000 0.993 264 V HN 0.513 nan 8.190 nan 0.000 0.475 265 V N 4.946 124.748 119.914 -0.187 0.000 2.394 265 V HA 0.293 4.413 4.120 0.000 0.000 0.282 265 V C 0.998 176.945 176.094 -0.244 0.000 1.031 265 V CA 0.096 62.282 62.300 -0.190 0.000 0.881 265 V CB 1.806 33.495 31.823 -0.224 0.000 0.982 265 V HN 1.018 nan 8.190 nan 0.000 0.451 266 T N 0.838 115.294 114.554 -0.164 0.000 3.251 266 T HA 0.190 4.540 4.350 0.000 0.000 0.259 266 T C 0.396 175.026 174.700 -0.116 0.000 0.998 266 T CA -0.327 61.666 62.100 -0.179 0.000 0.905 266 T CB -0.185 68.587 68.868 -0.161 0.000 1.067 266 T HN 0.725 nan 8.240 nan 0.000 0.569 267 E N 1.741 121.886 120.200 -0.093 0.000 2.437 267 E HA 0.072 4.422 4.350 0.000 0.000 0.263 267 E C -0.642 175.944 176.600 -0.024 0.000 1.030 267 E CA 0.210 56.596 56.400 -0.023 0.000 0.934 267 E CB 0.455 30.191 29.700 0.060 0.000 0.943 267 E HN 0.399 nan 8.360 nan 0.000 0.444 268 K N 4.686 125.081 120.400 -0.009 0.000 2.471 268 K HA 0.362 4.682 4.320 0.000 0.000 0.252 268 K C -2.412 174.184 176.600 -0.007 0.000 0.938 268 K CA -1.916 54.364 56.287 -0.012 0.000 0.796 268 K CB 1.812 34.290 32.500 -0.037 0.000 1.161 268 K HN 0.477 nan 8.250 nan 0.000 0.425 269 P HA 0.098 nan 4.420 nan 0.000 0.272 269 P C -0.830 176.421 177.300 -0.081 0.000 1.223 269 P CA -0.423 62.674 63.100 -0.006 0.000 0.784 269 P CB 0.571 32.288 31.700 0.028 0.000 0.923 270 K N 2.802 123.121 120.400 -0.137 0.000 2.412 270 K HA 0.158 4.478 4.320 0.000 0.000 0.284 270 K C -2.045 174.300 176.600 -0.425 0.000 1.046 270 K CA -1.070 55.040 56.287 -0.295 0.000 0.999 270 K CB -0.179 32.102 32.500 -0.365 0.000 0.941 270 K HN 0.363 nan 8.250 nan 0.000 0.474 271 P HA 0.121 nan 4.420 nan 0.000 0.288 271 P C -1.294 175.781 177.300 -0.376 0.000 1.363 271 P CA -0.467 62.459 63.100 -0.290 0.000 0.837 271 P CB 0.243 31.842 31.700 -0.168 0.000 0.981 272 W N 2.704 123.991 121.300 -0.022 0.000 2.356 272 W HA 0.159 4.819 4.660 0.000 0.000 0.311 272 W C 1.134 177.601 176.519 -0.086 0.000 1.328 272 W CA -0.346 56.971 57.345 -0.047 0.000 1.251 272 W CB 0.272 29.710 29.460 -0.037 0.000 1.280 272 W HN 0.325 nan 8.180 nan 0.000 0.524 273 N N 1.743 120.537 118.700 0.157 0.000 2.250 273 N HA 0.043 4.783 4.740 0.000 0.000 0.190 273 N C -0.852 174.618 175.510 -0.066 0.000 1.116 273 N CA 0.465 53.526 53.050 0.017 0.000 0.881 273 N CB 0.471 38.962 38.487 0.008 0.000 1.006 273 N HN 0.467 nan 8.380 nan 0.000 0.491 274 D N -2.146 118.219 120.400 -0.058 0.000 2.570 274 D HA 0.301 4.941 4.640 0.000 0.000 0.244 274 D C 0.113 176.274 176.300 -0.232 0.000 1.178 274 D CA -0.608 53.276 54.000 -0.194 0.000 0.881 274 D CB 1.440 42.195 40.800 -0.076 0.000 1.453 274 D HN -0.245 nan 8.370 nan 0.000 0.447 275 F N 0.132 120.095 119.950 0.023 0.000 2.234 275 F HA 0.195 4.722 4.527 0.000 0.000 0.296 275 F C 1.283 177.040 175.800 -0.072 0.000 1.089 275 F CA 0.538 58.526 58.000 -0.020 0.000 1.343 275 F CB 0.187 39.191 39.000 0.007 0.000 1.040 275 F HN 0.155 nan 8.300 nan 0.000 0.498 276 S N -1.138 114.620 115.700 0.098 0.000 2.643 276 S HA 0.205 4.675 4.470 0.000 0.000 0.270 276 S C 0.014 174.592 174.600 -0.037 0.000 1.166 276 S CA -0.382 57.834 58.200 0.028 0.000 0.815 276 S CB 0.866 64.109 63.200 0.071 0.000 1.139 276 S HN 0.214 nan 8.310 nan 0.000 0.472 277 D N 0.446 120.838 120.400 -0.013 0.000 2.269 277 D HA -0.002 4.638 4.640 0.000 0.000 0.208 277 D C 0.308 176.492 176.300 -0.192 0.000 0.963 277 D CA 1.242 55.194 54.000 -0.080 0.000 0.864 277 D CB -0.432 40.350 40.800 -0.030 0.000 0.936 277 D HN 0.506 nan 8.370 nan 0.000 0.505 278 H N -1.262 117.724 119.070 -0.140 0.000 2.502 278 H HA 0.375 4.931 4.556 0.000 0.000 0.338 278 H C -0.658 174.573 175.328 -0.162 0.000 1.155 278 H CA -0.590 55.382 56.048 -0.127 0.000 1.237 278 H CB 0.743 30.486 29.762 -0.031 0.000 1.534 278 H HN -0.140 nan 8.280 nan 0.000 0.523 279 Y N 1.115 121.512 120.300 0.161 0.000 2.316 279 Y HA 0.275 4.825 4.550 0.000 0.000 0.324 279 Y C -1.607 174.361 175.900 0.114 0.000 1.267 279 Y CA -2.182 55.998 58.100 0.133 0.000 1.311 279 Y CB -0.048 38.467 38.460 0.092 0.000 1.267 279 Y HN 0.587 nan 8.280 nan 0.000 0.516 280 P HA 0.230 nan 4.420 nan 0.000 0.278 280 P C -1.125 176.235 177.300 0.100 0.000 1.238 280 P CA -0.219 62.957 63.100 0.127 0.000 0.794 280 P CB 0.663 32.404 31.700 0.068 0.000 0.955 281 I N 2.103 122.705 120.570 0.052 0.000 2.377 281 I HA 0.334 4.504 4.170 0.000 0.000 0.293 281 I C 0.522 176.638 176.117 -0.002 0.000 0.987 281 I CA -0.831 60.481 61.300 0.020 0.000 1.185 281 I CB 1.079 39.082 38.000 0.006 0.000 1.341 281 I HN 0.288 nan 8.210 nan 0.000 0.455 282 K N 4.017 124.408 120.400 -0.015 0.000 2.182 282 K HA 0.811 5.131 4.320 0.000 0.000 0.262 282 K C -0.871 175.648 176.600 -0.135 0.000 0.957 282 K CA -0.522 55.762 56.287 -0.005 0.000 0.842 282 K CB 1.949 34.507 32.500 0.096 0.000 1.099 282 K HN 0.771 nan 8.250 nan 0.000 0.438 283 A N 3.594 126.345 122.820 -0.115 0.000 2.356 283 A HA 0.689 5.009 4.320 0.000 0.000 0.310 283 A C -1.633 175.864 177.584 -0.146 0.000 1.075 283 A CA -0.653 51.236 52.037 -0.247 0.000 0.746 283 A CB 0.483 19.404 19.000 -0.132 0.000 1.221 283 A HN 0.778 nan 8.150 nan 0.000 0.443 284 Y N -1.435 118.863 120.300 -0.004 0.000 2.725 284 Y HA 0.697 5.247 4.550 0.000 0.000 0.333 284 Y C -0.239 175.658 175.900 -0.004 0.000 1.242 284 Y CA -1.118 56.979 58.100 -0.005 0.000 1.059 284 Y CB 1.258 39.715 38.460 -0.005 0.000 1.306 284 Y HN 0.298 nan 8.280 nan 0.000 0.454 285 S N 1.528 117.390 115.700 0.271 0.000 2.468 285 S HA 0.292 4.762 4.470 0.000 0.000 0.190 285 S C -0.357 174.348 174.600 0.175 0.000 1.445 285 S CA -0.879 57.422 58.200 0.168 0.000 1.084 285 S CB -0.048 63.202 63.200 0.084 0.000 1.175 285 S HN 0.561 nan 8.310 nan 0.000 0.484 286 K N 0.000 120.566 120.400 0.276 0.000 2.780 286 K HA 0.000 4.320 4.320 0.000 0.000 0.191 286 K CA 0.000 56.373 56.287 0.143 0.000 0.838 286 K CB 0.000 32.584 32.500 0.140 0.000 1.064 286 K HN 0.000 nan 8.250 nan 0.000 0.543