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 1jmv_1_D DATA FIRST_RESID 1 DATA SEQUENCE MYKHILVAVD LSEESPILLK KAVGIAKRHD AKLSIIHVDV NFSXLYTGLI DATA SEQUENCE DVNMSXXXXX XXXXTQKALL DLAESVDYPI SEKLSGSGDL GQVLSDAIEQ DATA SEQUENCE YDVDLLVTGH HQDFWSKLMS STRQVMNTIK IDMLVVP 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 0.000 176.343 176.300 0.072 0.000 1.140 1 M CA 0.000 55.336 55.300 0.059 0.000 0.988 1 M CB 0.000 32.657 32.600 0.095 0.000 1.302 2 Y N 1.158 121.635 120.300 0.295 0.000 2.411 2 Y HA 0.153 4.704 4.550 0.003 0.000 0.333 2 Y C 1.451 177.411 175.900 0.100 0.000 1.186 2 Y CA 0.346 58.467 58.100 0.036 0.000 1.381 2 Y CB 0.871 39.183 38.460 -0.247 0.000 1.273 2 Y HN 0.542 nan 8.280 nan 0.000 0.546 3 K N 0.436 121.000 120.400 0.274 0.000 2.370 3 K HA 0.066 4.387 4.320 0.002 0.000 0.194 3 K C -0.287 176.454 176.600 0.236 0.000 1.070 3 K CA 0.256 56.668 56.287 0.208 0.000 0.998 3 K CB 0.575 33.172 32.500 0.162 0.000 0.911 3 K HN 0.658 nan 8.250 nan 0.000 0.533 4 H N 0.147 119.279 119.070 0.104 0.000 3.287 4 H HA 0.291 4.848 4.556 0.002 0.000 0.330 4 H C -1.442 173.880 175.328 -0.010 0.000 1.064 4 H CA -0.556 55.527 56.048 0.059 0.000 1.544 4 H CB 0.790 30.594 29.762 0.070 0.000 1.918 4 H HN -0.090 nan 8.280 nan 0.000 0.477 5 I N 5.340 125.996 120.570 0.144 0.000 2.385 5 I HA 0.150 4.321 4.170 0.002 0.000 0.294 5 I C -0.734 175.325 176.117 -0.095 0.000 0.988 5 I CA -0.788 60.462 61.300 -0.083 0.000 1.265 5 I CB 1.566 39.496 38.000 -0.116 0.000 1.388 5 I HN 0.337 nan 8.210 nan 0.000 0.480 6 L N 8.075 129.188 121.223 -0.184 0.000 2.349 6 L HA 0.545 4.886 4.340 0.002 0.000 0.278 6 L C -0.841 175.951 176.870 -0.130 0.000 0.996 6 L CA -0.403 54.338 54.840 -0.166 0.000 0.825 6 L CB 1.680 43.612 42.059 -0.212 0.000 1.243 6 L HN 0.281 nan 8.230 nan 0.000 0.412 7 V N 4.623 124.475 119.914 -0.104 0.000 2.398 7 V HA 0.766 4.887 4.120 0.002 0.000 0.286 7 V C 0.458 176.481 176.094 -0.118 0.000 1.026 7 V CA -0.509 61.728 62.300 -0.105 0.000 0.868 7 V CB 1.188 32.960 31.823 -0.085 0.000 0.982 7 V HN 0.932 nan 8.190 nan 0.000 0.443 8 A N 5.274 127.996 122.820 -0.163 0.000 2.276 8 A HA 0.766 5.087 4.320 0.002 0.000 0.300 8 A C -0.228 177.200 177.584 -0.259 0.000 1.235 8 A CA -0.410 51.489 52.037 -0.229 0.000 0.867 8 A CB 0.737 19.529 19.000 -0.346 0.000 1.137 8 A HN 1.374 nan 8.150 nan 0.000 0.527 9 V N 0.755 120.563 119.914 -0.177 0.000 2.735 9 V HA 0.657 4.778 4.120 0.002 0.000 0.310 9 V C -0.234 175.823 176.094 -0.061 0.000 1.061 9 V CA -0.564 61.661 62.300 -0.126 0.000 0.913 9 V CB 2.065 33.855 31.823 -0.055 0.000 1.005 9 V HN 0.793 nan 8.190 nan 0.000 0.428 10 D N 2.995 123.360 120.400 -0.059 0.000 2.368 10 D HA 0.191 4.832 4.640 0.002 0.000 0.218 10 D C 0.841 177.193 176.300 0.086 0.000 1.112 10 D CA -0.299 53.723 54.000 0.037 0.000 0.834 10 D CB -0.078 40.744 40.800 0.038 0.000 0.953 10 D HN 0.674 nan 8.370 nan 0.000 0.505 11 L N -0.199 121.049 121.223 0.042 0.000 3.717 11 L HA -0.232 4.109 4.340 0.002 0.000 0.411 11 L C 0.408 177.253 176.870 -0.042 0.000 1.233 11 L CA 0.263 55.097 54.840 -0.011 0.000 0.917 11 L CB -2.300 39.735 42.059 -0.039 0.000 1.902 11 L HN 0.268 nan 8.230 nan 0.000 0.894 12 S N -0.469 115.185 115.700 -0.076 0.000 2.719 12 S HA 0.675 5.146 4.470 0.002 0.000 0.285 12 S C 1.428 175.979 174.600 -0.082 0.000 1.137 12 S CA 0.468 58.604 58.200 -0.106 0.000 1.012 12 S CB 1.754 64.826 63.200 -0.213 0.000 1.134 12 S HN 0.322 nan 8.310 nan 0.000 0.544 13 E N -0.129 120.025 120.200 -0.076 0.000 2.274 13 E HA -0.062 4.289 4.350 0.002 0.000 0.194 13 E C 1.749 178.314 176.600 -0.057 0.000 0.996 13 E CA 1.381 57.749 56.400 -0.055 0.000 0.840 13 E CB -0.836 28.839 29.700 -0.043 0.000 0.772 13 E HN 0.784 nan 8.360 nan 0.000 0.491 14 E N 0.192 120.348 120.200 -0.074 0.000 2.204 14 E HA -0.132 4.219 4.350 0.002 0.000 0.194 14 E C 2.094 178.657 176.600 -0.062 0.000 0.989 14 E CA 1.091 57.452 56.400 -0.065 0.000 0.824 14 E CB -0.115 29.542 29.700 -0.073 0.000 0.756 14 E HN 0.474 nan 8.360 nan 0.000 0.477 15 S N 1.113 116.771 115.700 -0.069 0.000 2.356 15 S HA -0.087 4.384 4.470 0.002 0.000 0.223 15 S C -0.917 173.653 174.600 -0.050 0.000 1.032 15 S CA 1.410 59.572 58.200 -0.063 0.000 1.005 15 S CB -0.890 62.275 63.200 -0.060 0.000 0.867 15 S HN 0.333 nan 8.310 nan 0.000 0.449 16 P HA -0.040 nan 4.420 nan 0.000 0.215 16 P C 1.260 178.539 177.300 -0.034 0.000 1.153 16 P CA 0.966 64.045 63.100 -0.035 0.000 0.853 16 P CB -0.106 31.576 31.700 -0.031 0.000 0.788 17 I N -1.824 118.725 120.570 -0.036 0.000 2.252 17 I HA -0.209 3.962 4.170 0.002 0.000 0.245 17 I C 2.196 178.291 176.117 -0.037 0.000 1.102 17 I CA 1.013 62.292 61.300 -0.034 0.000 1.385 17 I CB -0.616 37.363 38.000 -0.035 0.000 1.064 17 I HN -0.070 nan 8.210 nan 0.000 0.414 18 L N 0.500 121.697 121.223 -0.042 0.000 2.046 18 L HA -0.182 4.159 4.340 0.002 0.000 0.208 18 L C 2.284 179.124 176.870 -0.050 0.000 1.077 18 L CA 1.630 56.443 54.840 -0.045 0.000 0.747 18 L CB -0.448 41.579 42.059 -0.053 0.000 0.896 18 L HN 0.187 nan 8.230 nan 0.000 0.432 19 L N -0.966 120.228 121.223 -0.048 0.000 2.046 19 L HA -0.259 4.082 4.340 0.002 0.000 0.208 19 L C 2.486 179.329 176.870 -0.046 0.000 1.077 19 L CA 1.537 56.349 54.840 -0.046 0.000 0.747 19 L CB -0.244 41.794 42.059 -0.034 0.000 0.896 19 L HN 0.320 nan 8.230 nan 0.000 0.432 20 K N -0.320 120.057 120.400 -0.039 0.000 2.097 20 K HA -0.232 4.089 4.320 0.002 0.000 0.205 20 K C 2.088 178.660 176.600 -0.047 0.000 1.050 20 K CA 1.196 57.461 56.287 -0.037 0.000 0.938 20 K CB -0.032 32.453 32.500 -0.026 0.000 0.718 20 K HN 0.203 nan 8.250 nan 0.000 0.442 21 K N 0.934 121.308 120.400 -0.044 0.000 2.057 21 K HA -0.113 4.208 4.320 0.002 0.000 0.207 21 K C 2.063 178.628 176.600 -0.059 0.000 1.049 21 K CA 1.202 57.464 56.287 -0.042 0.000 0.931 21 K CB -0.059 32.421 32.500 -0.034 0.000 0.714 21 K HN 0.108 nan 8.250 nan 0.000 0.440 22 A N 0.560 123.336 122.820 -0.074 0.000 1.930 22 A HA -0.086 4.235 4.320 0.002 0.000 0.217 22 A C 2.188 179.684 177.584 -0.146 0.000 1.175 22 A CA 1.364 53.340 52.037 -0.101 0.000 0.627 22 A CB -0.518 18.424 19.000 -0.097 0.000 0.815 22 A HN 0.169 nan 8.150 nan 0.000 0.443 23 V N -0.026 119.795 119.914 -0.156 0.000 2.332 23 V HA -0.215 3.906 4.120 0.002 0.000 0.248 23 V C 2.821 178.757 176.094 -0.263 0.000 1.055 23 V CA 2.036 64.174 62.300 -0.270 0.000 1.038 23 V CB -1.396 30.332 31.823 -0.158 0.000 0.651 23 V HN 0.613 nan 8.190 nan 0.000 0.450 24 G N -0.255 108.467 108.800 -0.129 0.000 2.440 24 G HA2 -0.231 3.731 3.960 0.002 0.000 0.218 24 G HA3 -0.231 3.731 3.960 0.002 0.000 0.218 24 G C 1.557 176.433 174.900 -0.040 0.000 1.154 24 G CA 1.122 46.179 45.100 -0.072 0.000 0.767 24 G HN 0.507 nan 8.290 nan 0.000 0.552 25 I N 1.244 121.794 120.570 -0.033 0.000 2.252 25 I HA -0.116 4.055 4.170 0.002 0.000 0.245 25 I C 3.289 179.455 176.117 0.082 0.000 1.102 25 I CA 0.896 62.235 61.300 0.066 0.000 1.385 25 I CB -0.250 37.745 38.000 -0.008 0.000 1.064 25 I HN 0.233 nan 8.210 nan 0.000 0.414 26 A N 0.917 123.668 122.820 -0.114 0.000 1.940 26 A HA -0.231 4.090 4.320 0.002 0.000 0.219 26 A C 2.308 179.831 177.584 -0.102 0.000 1.176 26 A CA 1.679 53.622 52.037 -0.156 0.000 0.631 26 A CB -0.464 18.253 19.000 -0.470 0.000 0.814 26 A HN 0.325 nan 8.150 nan 0.000 0.446 27 K N -0.712 119.561 120.400 -0.212 0.000 2.097 27 K HA -0.101 4.220 4.320 0.002 0.000 0.206 27 K C 2.268 178.909 176.600 0.069 0.000 1.049 27 K CA 1.387 57.666 56.287 -0.012 0.000 0.933 27 K CB -0.154 32.333 32.500 -0.022 0.000 0.717 27 K HN 0.410 nan 8.250 nan 0.000 0.442 28 R N -0.344 120.194 120.500 0.064 0.000 2.115 28 R HA -0.026 4.315 4.340 0.002 0.000 0.226 28 R C 1.756 178.038 176.300 -0.031 0.000 1.100 28 R CA 0.880 56.993 56.100 0.021 0.000 0.980 28 R CB -0.052 30.257 30.300 0.015 0.000 0.875 28 R HN 0.377 nan 8.270 nan 0.000 0.445 29 H N 0.198 119.308 119.070 0.066 0.000 2.553 29 H HA 0.049 4.606 4.556 0.002 0.000 0.265 29 H C -0.282 175.105 175.328 0.098 0.000 0.964 29 H CA 0.113 56.215 56.048 0.090 0.000 1.156 29 H CB 0.446 30.303 29.762 0.157 0.000 1.411 29 H HN 0.127 nan 8.280 nan 0.000 0.558 30 D N 0.730 121.254 120.400 0.206 0.000 2.689 30 D HA -0.137 4.504 4.640 0.002 0.000 0.237 30 D C 0.151 176.583 176.300 0.220 0.000 1.148 30 D CA 0.737 54.857 54.000 0.201 0.000 0.656 30 D CB -1.106 39.770 40.800 0.126 0.000 1.050 30 D HN 0.459 nan 8.370 nan 0.000 0.426 31 A N 0.173 123.150 122.820 0.262 0.000 2.281 31 A HA 0.571 4.892 4.320 0.002 0.000 0.329 31 A C 0.579 178.317 177.584 0.256 0.000 1.122 31 A CA -0.577 51.597 52.037 0.228 0.000 0.850 31 A CB 1.277 20.404 19.000 0.211 0.000 1.207 31 A HN 0.063 nan 8.150 nan 0.000 0.495 32 K N -0.524 119.969 120.400 0.157 0.000 2.202 32 K HA 0.450 4.771 4.320 0.002 0.000 0.264 32 K C -1.117 175.620 176.600 0.229 0.000 1.010 32 K CA -0.151 56.192 56.287 0.094 0.000 0.940 32 K CB 0.759 33.103 32.500 -0.261 0.000 0.983 32 K HN 0.421 nan 8.250 nan 0.000 0.475 33 L N 0.825 122.194 121.223 0.243 0.000 2.409 33 L HA 0.407 4.748 4.340 0.002 0.000 0.272 33 L C -1.255 175.720 176.870 0.174 0.000 0.980 33 L CA 0.146 55.115 54.840 0.214 0.000 0.826 33 L CB 2.040 44.221 42.059 0.203 0.000 1.268 33 L HN 0.545 nan 8.230 nan 0.000 0.407 34 S N 4.627 120.416 115.700 0.148 0.000 2.632 34 S HA 0.782 5.253 4.470 0.002 0.000 0.289 34 S C -0.873 173.721 174.600 -0.011 0.000 1.115 34 S CA -0.543 57.701 58.200 0.073 0.000 0.889 34 S CB 1.829 65.095 63.200 0.109 0.000 1.116 34 S HN 0.513 nan 8.310 nan 0.000 0.486 35 I N 1.826 122.374 120.570 -0.037 0.000 2.545 35 I HA 0.543 4.714 4.170 0.002 0.000 0.292 35 I C -1.118 174.965 176.117 -0.056 0.000 1.040 35 I CA -0.559 60.713 61.300 -0.046 0.000 1.068 35 I CB 1.840 39.824 38.000 -0.027 0.000 1.251 35 I HN 0.506 nan 8.210 nan 0.000 0.424 36 I N 5.441 125.977 120.570 -0.058 0.000 2.447 36 I HA 0.305 4.477 4.170 0.002 0.000 0.287 36 I C -0.483 175.624 176.117 -0.017 0.000 1.023 36 I CA -0.410 60.863 61.300 -0.044 0.000 1.083 36 I CB 1.239 39.200 38.000 -0.066 0.000 1.245 36 I HN 0.668 nan 8.210 nan 0.000 0.434 37 H N 7.751 126.783 119.070 -0.064 0.000 2.742 37 H HA 0.403 4.959 4.556 0.001 0.000 0.302 37 H C -1.312 173.989 175.328 -0.044 0.000 1.069 37 H CA -0.574 55.439 56.048 -0.059 0.000 1.446 37 H CB 1.258 30.994 29.762 -0.043 0.000 1.462 37 H HN 0.456 nan 8.280 nan 0.000 0.499 38 V N 3.295 122.934 119.914 -0.459 0.000 2.347 38 V HA 0.176 4.297 4.120 0.002 0.000 0.280 38 V C -0.041 175.756 176.094 -0.494 0.000 1.021 38 V CA -1.081 60.989 62.300 -0.382 0.000 0.847 38 V CB 1.302 33.068 31.823 -0.095 0.000 0.990 38 V HN 0.707 nan 8.190 nan 0.000 0.444 39 D N 3.976 124.083 120.400 -0.487 0.000 2.316 39 D HA 0.251 4.892 4.640 0.002 0.000 0.245 39 D C 0.960 177.176 176.300 -0.141 0.000 1.171 39 D CA -0.062 53.776 54.000 -0.269 0.000 0.856 39 D CB 1.975 42.674 40.800 -0.168 0.000 1.090 39 D HN 0.645 nan 8.370 nan 0.000 0.476 40 V N 1.206 121.086 119.914 -0.057 0.000 3.649 40 V HA 0.245 4.366 4.120 0.002 0.000 0.275 40 V C 0.401 176.416 176.094 -0.132 0.000 1.281 40 V CA -0.250 62.002 62.300 -0.080 0.000 1.143 40 V CB -1.156 30.681 31.823 0.024 0.000 0.892 40 V HN 0.313 nan 8.190 nan 0.000 0.441 41 N N 0.151 118.806 118.700 -0.075 0.000 2.524 41 N HA 0.463 5.204 4.740 0.002 0.000 0.283 41 N C 0.071 175.518 175.510 -0.106 0.000 1.142 41 N CA -0.505 52.539 53.050 -0.010 0.000 0.984 41 N CB 1.053 39.577 38.487 0.062 0.000 1.155 41 N HN 0.122 nan 8.380 nan 0.000 0.467 42 F N 0.629 120.582 119.950 0.005 0.000 2.075 42 F HA -0.109 4.420 4.527 0.003 0.000 0.297 42 F C 1.424 177.225 175.800 0.001 0.000 1.113 42 F CA 0.968 58.967 58.000 -0.002 0.000 1.218 42 F CB -0.162 38.836 39.000 -0.004 0.000 0.984 42 F HN 0.530 nan 8.300 nan 0.000 0.472 46 Y N 1.395 121.705 120.300 0.016 0.000 2.539 46 Y HA 0.659 5.210 4.550 0.002 0.000 0.352 46 Y C 0.835 176.740 175.900 0.007 0.000 1.004 46 Y CA 0.172 58.280 58.100 0.013 0.000 1.278 46 Y CB 0.025 38.495 38.460 0.016 0.000 1.136 46 Y HN 1.761 nan 8.280 nan 0.000 0.528 47 T N 0.692 115.248 114.554 0.002 0.000 2.927 47 T HA 0.918 5.269 4.350 0.002 0.000 0.286 47 T C 0.359 175.054 174.700 -0.009 0.000 1.040 47 T CA -0.408 61.686 62.100 -0.010 0.000 1.010 47 T CB 1.506 70.364 68.868 -0.017 0.000 1.177 47 T HN 2.610 nan 8.240 nan 0.000 0.546 48 G N -0.207 108.581 108.800 -0.019 0.000 2.498 48 G HA2 0.251 4.212 3.960 0.002 0.000 0.651 48 G HA3 0.251 4.212 3.960 0.002 0.000 0.651 48 G C -1.395 173.501 174.900 -0.006 0.000 1.284 48 G CA -0.509 44.584 45.100 -0.012 0.000 0.950 48 G HN 1.251 nan 8.290 nan 0.000 0.511 49 L N 1.176 122.403 121.223 0.007 0.000 2.305 49 L HA 0.844 5.185 4.340 0.002 0.000 0.281 49 L C 0.628 177.523 176.870 0.041 0.000 1.085 49 L CA -0.640 54.215 54.840 0.025 0.000 0.813 49 L CB 0.702 42.788 42.059 0.045 0.000 1.157 49 L HN 0.954 nan 8.230 nan 0.000 0.436 50 I N 0.748 121.344 120.570 0.043 0.000 2.828 50 I HA 0.528 4.699 4.170 0.002 0.000 0.302 50 I C -1.232 174.918 176.117 0.055 0.000 1.101 50 I CA -0.837 60.493 61.300 0.049 0.000 1.031 50 I CB 2.137 40.159 38.000 0.037 0.000 1.231 50 I HN 0.474 nan 8.210 nan 0.000 0.427 51 D N 4.370 124.808 120.400 0.064 0.000 2.396 51 D HA 0.253 4.894 4.640 0.002 0.000 0.225 51 D C 0.828 177.146 176.300 0.030 0.000 1.121 51 D CA -0.396 53.636 54.000 0.053 0.000 0.853 51 D CB 1.969 42.827 40.800 0.097 0.000 1.043 51 D HN 0.459 nan 8.370 nan 0.000 0.500 52 V N 4.182 124.104 119.914 0.013 0.000 2.867 52 V HA -0.153 3.968 4.120 0.002 0.000 0.260 52 V C 1.915 178.012 176.094 0.005 0.000 1.099 52 V CA 0.963 63.268 62.300 0.009 0.000 1.122 52 V CB -0.513 31.312 31.823 0.003 0.000 0.708 52 V HN 0.571 nan 8.190 nan 0.000 0.490 53 N N 0.143 118.845 118.700 0.004 0.000 2.467 53 N HA 0.101 4.842 4.740 0.002 0.000 0.184 53 N C 0.551 176.070 175.510 0.014 0.000 1.106 53 N CA 1.193 54.246 53.050 0.005 0.000 0.892 53 N CB 0.630 39.119 38.487 0.002 0.000 0.969 53 N HN 0.569 nan 8.380 nan 0.000 0.454 54 M N -0.544 119.070 119.600 0.022 0.000 2.167 54 M HA 0.620 5.101 4.480 0.002 0.000 0.218 54 M C -0.004 176.311 176.300 0.025 0.000 0.968 54 M CA -0.287 55.028 55.300 0.024 0.000 1.004 54 M CB 0.147 32.767 32.600 0.032 0.000 2.485 54 M HN 0.161 nan 8.290 nan 0.000 0.404 66 Q N 2.005 121.749 119.800 -0.093 0.000 2.226 66 Q HA 0.068 4.409 4.340 0.002 0.000 0.204 66 Q C 2.177 178.134 176.000 -0.071 0.000 0.975 66 Q CA 1.885 57.642 55.803 -0.076 0.000 0.866 66 Q CB -0.630 28.082 28.738 -0.043 0.000 0.915 66 Q HN 0.514 nan 8.270 nan 0.000 0.440 67 K N 0.088 120.450 120.400 -0.064 0.000 1.965 67 K HA 0.010 4.331 4.320 0.002 0.000 0.214 67 K C 2.417 178.980 176.600 -0.062 0.000 1.046 67 K CA 1.481 57.736 56.287 -0.052 0.000 0.944 67 K CB -0.853 31.621 32.500 -0.042 0.000 0.726 67 K HN 0.493 nan 8.250 nan 0.000 0.441 68 A N 1.761 124.534 122.820 -0.077 0.000 1.927 68 A HA -0.219 4.102 4.320 0.002 0.000 0.220 68 A C 2.225 179.757 177.584 -0.087 0.000 1.185 68 A CA 1.911 53.900 52.037 -0.081 0.000 0.639 68 A CB -0.753 18.188 19.000 -0.097 0.000 0.820 68 A HN 0.404 nan 8.150 nan 0.000 0.451 69 L N -0.462 120.692 121.223 -0.115 0.000 2.017 69 L HA -0.100 4.241 4.340 0.002 0.000 0.208 69 L C 2.302 179.137 176.870 -0.058 0.000 1.073 69 L CA 1.775 56.556 54.840 -0.097 0.000 0.745 69 L CB -0.466 41.523 42.059 -0.117 0.000 0.894 69 L HN 0.416 nan 8.230 nan 0.000 0.432 70 L N -0.409 120.783 121.223 -0.051 0.000 2.093 70 L HA -0.147 4.194 4.340 0.002 0.000 0.208 70 L C 2.701 179.553 176.870 -0.030 0.000 1.085 70 L CA 1.451 56.270 54.840 -0.035 0.000 0.755 70 L CB -1.501 40.540 42.059 -0.031 0.000 0.904 70 L HN 0.514 nan 8.230 nan 0.000 0.435 71 D N 0.345 120.724 120.400 -0.034 0.000 2.097 71 D HA -0.235 4.406 4.640 0.002 0.000 0.195 71 D C 2.070 178.355 176.300 -0.025 0.000 0.989 71 D CA 1.558 55.542 54.000 -0.028 0.000 0.827 71 D CB -0.563 40.219 40.800 -0.031 0.000 0.966 71 D HN 0.153 nan 8.370 nan 0.000 0.456 72 L N 0.585 121.789 121.223 -0.032 0.000 2.013 72 L HA 0.026 4.367 4.340 0.002 0.000 0.212 72 L C 2.896 179.755 176.870 -0.018 0.000 1.073 72 L CA 2.511 57.334 54.840 -0.028 0.000 0.753 72 L CB -0.809 41.228 42.059 -0.036 0.000 0.890 72 L HN 0.311 nan 8.230 nan 0.000 0.432 73 A N -0.948 121.861 122.820 -0.017 0.000 2.019 73 A HA -0.120 4.201 4.320 0.002 0.000 0.219 73 A C 2.218 179.802 177.584 0.000 0.000 1.164 73 A CA 1.745 53.778 52.037 -0.006 0.000 0.644 73 A CB -0.992 18.003 19.000 -0.009 0.000 0.805 73 A HN 0.564 nan 8.150 nan 0.000 0.449 74 E N -0.093 120.103 120.200 -0.006 0.000 2.481 74 E HA 0.043 4.394 4.350 0.002 0.000 0.195 74 E C 1.820 178.420 176.600 0.000 0.000 1.047 74 E CA 1.162 57.560 56.400 -0.003 0.000 0.867 74 E CB -1.026 28.669 29.700 -0.008 0.000 0.858 74 E HN 0.935 nan 8.360 nan 0.000 0.513 75 S N -0.460 115.240 115.700 -0.001 0.000 2.561 75 S HA 0.154 4.625 4.470 0.002 0.000 0.225 75 S C 0.926 175.531 174.600 0.009 0.000 0.977 75 S CA 0.531 58.731 58.200 -0.000 0.000 0.926 75 S CB -0.800 62.395 63.200 -0.008 0.000 0.769 75 S HN 0.928 nan 8.310 nan 0.000 0.533 76 V N -2.062 117.865 119.914 0.021 0.000 2.876 76 V HA 0.595 4.716 4.120 0.002 0.000 0.312 76 V C -0.294 175.833 176.094 0.055 0.000 1.085 76 V CA -0.886 61.440 62.300 0.042 0.000 0.945 76 V CB 1.892 33.747 31.823 0.054 0.000 1.017 76 V HN -0.057 nan 8.190 nan 0.000 0.428 77 D N 0.364 120.806 120.400 0.070 0.000 2.305 77 D HA 0.061 4.702 4.640 0.002 0.000 0.206 77 D C 0.410 176.755 176.300 0.075 0.000 0.974 77 D CA 0.877 54.911 54.000 0.056 0.000 0.871 77 D CB 0.020 40.846 40.800 0.044 0.000 0.947 77 D HN 0.687 nan 8.370 nan 0.000 0.516 78 Y N 3.166 123.465 120.300 -0.002 0.000 2.712 78 Y HA 0.042 4.593 4.550 0.002 0.000 0.333 78 Y C -1.764 174.134 175.900 -0.004 0.000 1.225 78 Y CA -1.518 56.583 58.100 0.001 0.000 1.499 78 Y CB 0.325 38.788 38.460 0.006 0.000 1.288 78 Y HN -0.076 nan 8.280 nan 0.000 0.575 79 P HA 0.037 nan 4.420 nan 0.000 0.268 79 P C -0.918 176.384 177.300 0.003 0.000 1.204 79 P CA 0.165 63.179 63.100 -0.144 0.000 0.768 79 P CB 0.809 32.364 31.700 -0.242 0.000 0.842 80 I N 2.567 123.148 120.570 0.018 0.000 2.336 80 I HA 0.107 4.278 4.170 0.002 0.000 0.292 80 I C 1.570 177.690 176.117 0.006 0.000 0.991 80 I CA -0.137 61.189 61.300 0.043 0.000 1.227 80 I CB 0.858 38.875 38.000 0.028 0.000 1.366 80 I HN 0.348 nan 8.210 nan 0.000 0.466 81 S N 4.677 120.384 115.700 0.012 0.000 2.311 81 S HA 0.064 4.535 4.470 0.002 0.000 0.209 81 S C 0.567 175.145 174.600 -0.037 0.000 1.029 81 S CA 0.594 58.779 58.200 -0.025 0.000 0.968 81 S CB 0.176 63.335 63.200 -0.069 0.000 0.946 81 S HN 0.599 nan 8.310 nan 0.000 0.450 82 E N 1.488 121.656 120.200 -0.052 0.000 2.214 82 E HA 0.463 4.814 4.350 0.002 0.000 0.274 82 E C -0.962 175.567 176.600 -0.117 0.000 0.977 82 E CA -0.206 56.101 56.400 -0.155 0.000 0.827 82 E CB 1.187 30.633 29.700 -0.423 0.000 1.130 82 E HN 0.205 nan 8.360 nan 0.000 0.394 83 K N 2.465 122.800 120.400 -0.109 0.000 2.572 83 K HA 0.450 4.771 4.320 0.002 0.000 0.244 83 K C -0.561 175.999 176.600 -0.067 0.000 0.965 83 K CA -0.200 56.047 56.287 -0.066 0.000 0.943 83 K CB 0.932 33.410 32.500 -0.037 0.000 1.154 83 K HN 0.253 nan 8.250 nan 0.000 0.447 84 L N 0.186 121.370 121.223 -0.066 0.000 2.279 84 L HA 0.651 4.992 4.340 0.002 0.000 0.262 84 L C -0.126 176.752 176.870 0.014 0.000 1.019 84 L CA -1.061 53.755 54.840 -0.039 0.000 0.823 84 L CB 2.006 44.020 42.059 -0.075 0.000 1.358 84 L HN 0.389 nan 8.230 nan 0.000 0.432 85 S N -0.980 114.736 115.700 0.028 0.000 2.546 85 S HA 0.889 5.360 4.470 0.002 0.000 0.274 85 S C -0.942 173.654 174.600 -0.005 0.000 1.121 85 S CA -0.295 57.934 58.200 0.049 0.000 0.887 85 S CB 1.967 65.247 63.200 0.133 0.000 1.094 85 S HN 0.908 nan 8.310 nan 0.000 0.474 86 G N 1.227 109.983 108.800 -0.073 0.000 2.696 86 G HA2 0.691 4.652 3.960 0.002 0.000 0.295 86 G HA3 0.691 4.652 3.960 0.002 0.000 0.295 86 G C -1.135 173.695 174.900 -0.117 0.000 1.398 86 G CA -0.279 44.777 45.100 -0.073 0.000 0.920 86 G HN 1.292 nan 8.290 nan 0.000 0.492 87 S N -0.483 115.163 115.700 -0.090 0.000 2.596 87 S HA 0.916 5.387 4.470 0.002 0.000 0.270 87 S C 0.577 175.113 174.600 -0.106 0.000 1.155 87 S CA 0.422 58.556 58.200 -0.110 0.000 0.827 87 S CB 1.604 64.759 63.200 -0.075 0.000 1.130 87 S HN 2.693 nan 8.310 nan 0.000 0.467 88 G N 1.607 110.317 108.800 -0.150 0.000 2.833 88 G HA2 -0.177 3.784 3.960 0.002 0.000 0.260 88 G HA3 -0.177 3.784 3.960 0.002 0.000 0.260 88 G C -0.524 174.282 174.900 -0.157 0.000 1.412 88 G CA 0.288 45.305 45.100 -0.139 0.000 0.986 88 G HN 1.107 nan 8.290 nan 0.000 0.556 89 D N 2.310 122.648 120.400 -0.104 0.000 2.435 89 D HA 0.412 5.053 4.640 0.002 0.000 0.230 89 D C 1.924 178.157 176.300 -0.112 0.000 1.215 89 D CA -0.117 53.823 54.000 -0.100 0.000 0.947 89 D CB 0.062 40.825 40.800 -0.062 0.000 1.048 89 D HN 0.364 nan 8.370 nan 0.000 0.512 90 L N 2.534 123.664 121.223 -0.155 0.000 2.217 90 L HA 0.019 4.360 4.340 0.002 0.000 0.211 90 L C 2.399 179.186 176.870 -0.137 0.000 1.107 90 L CA 0.851 55.601 54.840 -0.150 0.000 0.783 90 L CB -0.131 41.805 42.059 -0.205 0.000 0.919 90 L HN 0.411 nan 8.230 nan 0.000 0.442 91 G N -0.558 108.153 108.800 -0.149 0.000 2.402 91 G HA2 -0.306 3.655 3.960 0.002 0.000 0.216 91 G HA3 -0.306 3.655 3.960 0.002 0.000 0.216 91 G C 1.530 176.386 174.900 -0.074 0.000 1.162 91 G CA 0.496 45.523 45.100 -0.121 0.000 0.777 91 G HN 0.250 nan 8.290 nan 0.000 0.539 92 Q N 0.111 119.873 119.800 -0.064 0.000 2.083 92 Q HA 0.009 4.350 4.340 0.002 0.000 0.198 92 Q C 2.657 178.637 176.000 -0.034 0.000 0.969 92 Q CA 1.209 56.987 55.803 -0.042 0.000 0.838 92 Q CB -0.496 28.220 28.738 -0.037 0.000 0.900 92 Q HN 0.236 nan 8.270 nan 0.000 0.436 93 V N 0.419 120.308 119.914 -0.041 0.000 2.287 93 V HA -0.286 3.835 4.120 0.002 0.000 0.248 93 V C 2.251 178.337 176.094 -0.013 0.000 1.053 93 V CA 1.849 64.134 62.300 -0.025 0.000 1.027 93 V CB -0.537 31.262 31.823 -0.040 0.000 0.646 93 V HN 0.385 nan 8.190 nan 0.000 0.447 94 L N -0.643 120.564 121.223 -0.026 0.000 2.056 94 L HA -0.140 4.201 4.340 0.002 0.000 0.207 94 L C 2.713 179.577 176.870 -0.010 0.000 1.078 94 L CA 1.771 56.600 54.840 -0.017 0.000 0.749 94 L CB -0.662 41.382 42.059 -0.024 0.000 0.901 94 L HN 0.349 nan 8.230 nan 0.000 0.433 95 S N -0.231 115.458 115.700 -0.018 0.000 2.359 95 S HA -0.213 4.258 4.470 0.002 0.000 0.224 95 S C 1.613 176.210 174.600 -0.004 0.000 1.035 95 S CA 1.729 59.922 58.200 -0.012 0.000 1.018 95 S CB -0.209 62.980 63.200 -0.017 0.000 0.876 95 S HN 0.391 nan 8.310 nan 0.000 0.448 96 D N 1.322 121.721 120.400 -0.003 0.000 2.097 96 D HA -0.013 4.628 4.640 0.002 0.000 0.195 96 D C 2.224 178.539 176.300 0.025 0.000 0.989 96 D CA 1.363 55.364 54.000 0.000 0.000 0.827 96 D CB -0.707 40.094 40.800 0.001 0.000 0.966 96 D HN 0.473 nan 8.370 nan 0.000 0.456 97 A N 0.625 123.486 122.820 0.068 0.000 1.902 97 A HA -0.140 4.181 4.320 0.002 0.000 0.217 97 A C 2.394 180.075 177.584 0.162 0.000 1.181 97 A CA 0.927 53.071 52.037 0.179 0.000 0.623 97 A CB -0.749 18.330 19.000 0.132 0.000 0.818 97 A HN 0.198 nan 8.150 nan 0.000 0.443 98 I N -0.738 119.866 120.570 0.056 0.000 2.179 98 I HA -0.267 3.904 4.170 0.002 0.000 0.242 98 I C 2.594 178.725 176.117 0.024 0.000 1.088 98 I CA 1.947 63.258 61.300 0.019 0.000 1.357 98 I CB -0.239 37.758 38.000 -0.005 0.000 1.051 98 I HN 0.494 nan 8.210 nan 0.000 0.409 99 E N 0.951 121.155 120.200 0.006 0.000 2.047 99 E HA -0.293 4.058 4.350 0.002 0.000 0.191 99 E C 2.173 178.741 176.600 -0.054 0.000 0.987 99 E CA 1.507 57.898 56.400 -0.014 0.000 0.799 99 E CB -0.201 29.485 29.700 -0.023 0.000 0.752 99 E HN 0.404 nan 8.360 nan 0.000 0.449 100 Q N -1.075 118.654 119.800 -0.119 0.000 2.124 100 Q HA -0.176 4.165 4.340 0.002 0.000 0.202 100 Q C 0.827 176.566 176.000 -0.434 0.000 0.977 100 Q CA 1.575 57.182 55.803 -0.325 0.000 0.850 100 Q CB -0.083 28.348 28.738 -0.512 0.000 0.901 100 Q HN 0.488 nan 8.270 nan 0.000 0.429 101 Y N 0.564 120.889 120.300 0.042 0.000 2.524 101 Y HA 0.161 4.712 4.550 0.001 0.000 0.266 101 Y C -0.503 175.495 175.900 0.165 0.000 1.180 101 Y CA -0.401 57.763 58.100 0.107 0.000 1.244 101 Y CB 0.703 39.244 38.460 0.135 0.000 1.125 101 Y HN 0.087 nan 8.280 nan 0.000 0.524 102 D N 0.471 120.971 120.400 0.167 0.000 2.697 102 D HA -0.156 4.485 4.640 0.002 0.000 0.235 102 D C -0.462 175.942 176.300 0.174 0.000 1.167 102 D CA 0.451 54.542 54.000 0.152 0.000 0.656 102 D CB -1.074 39.818 40.800 0.153 0.000 1.025 102 D HN 0.059 nan 8.370 nan 0.000 0.419 103 V N 1.436 121.366 119.914 0.027 0.000 2.649 103 V HA 0.136 4.257 4.120 0.002 0.000 0.292 103 V C 1.368 177.451 176.094 -0.018 0.000 1.055 103 V CA 0.357 62.573 62.300 -0.141 0.000 1.023 103 V CB 1.720 33.390 31.823 -0.255 0.000 0.992 103 V HN 0.232 nan 8.190 nan 0.000 0.480 104 D N 2.163 122.567 120.400 0.007 0.000 2.520 104 D HA 0.218 4.859 4.640 0.002 0.000 0.223 104 D C -0.317 175.966 176.300 -0.029 0.000 1.186 104 D CA -0.117 53.927 54.000 0.073 0.000 0.821 104 D CB 0.639 41.561 40.800 0.204 0.000 1.072 104 D HN 0.300 nan 8.370 nan 0.000 0.518 105 L N 0.810 121.897 121.223 -0.227 0.000 2.516 105 L HA 0.522 4.863 4.340 0.002 0.000 0.267 105 L C -2.115 174.593 176.870 -0.271 0.000 0.957 105 L CA -1.034 53.552 54.840 -0.423 0.000 0.860 105 L CB 2.017 43.463 42.059 -1.022 0.000 1.265 105 L HN 0.008 nan 8.230 nan 0.000 0.403 106 L N 6.000 127.118 121.223 -0.174 0.000 2.295 106 L HA 0.791 5.132 4.340 0.002 0.000 0.285 106 L C -1.191 175.620 176.870 -0.098 0.000 1.035 106 L CA -0.205 54.564 54.840 -0.119 0.000 0.806 106 L CB 1.787 43.812 42.059 -0.057 0.000 1.214 106 L HN 0.425 nan 8.230 nan 0.000 0.426 107 V N 4.188 124.043 119.914 -0.099 0.000 2.448 107 V HA 0.723 4.844 4.120 0.002 0.000 0.295 107 V C 0.121 176.182 176.094 -0.055 0.000 1.025 107 V CA -0.090 62.169 62.300 -0.068 0.000 0.859 107 V CB 1.652 33.419 31.823 -0.092 0.000 0.988 107 V HN 0.965 nan 8.190 nan 0.000 0.431 108 T N 1.640 116.205 114.554 0.018 0.000 2.901 108 T HA 0.842 5.193 4.350 0.002 0.000 0.293 108 T C 0.159 174.932 174.700 0.121 0.000 1.084 108 T CA -0.119 61.978 62.100 -0.004 0.000 1.008 108 T CB 2.024 70.953 68.868 0.102 0.000 1.170 108 T HN 0.821 nan 8.240 nan 0.000 0.509 109 G N -0.694 108.168 108.800 0.103 0.000 2.606 109 G HA2 0.472 4.433 3.960 0.002 0.000 0.262 109 G HA3 0.472 4.433 3.960 0.002 0.000 0.262 109 G C -0.215 175.028 174.900 0.571 0.000 1.394 109 G CA -0.495 44.750 45.100 0.242 0.000 1.044 109 G HN 0.842 nan 8.290 nan 0.000 0.553 110 H N -1.545 117.706 119.070 0.302 0.000 2.586 110 H HA 0.189 4.746 4.556 0.001 0.000 0.273 110 H C 0.713 176.293 175.328 0.420 0.000 0.997 110 H CA -0.399 55.824 56.048 0.292 0.000 1.177 110 H CB -0.425 29.402 29.762 0.108 0.000 1.471 110 H HN 0.522 nan 8.280 nan 0.000 0.538 111 H N 2.070 121.398 119.070 0.430 0.000 3.216 111 H HA -0.100 4.461 4.556 0.009 0.000 0.283 111 H C 0.723 176.315 175.328 0.440 0.000 0.921 111 H CA -0.248 56.000 56.048 0.332 0.000 1.419 111 H CB 0.728 30.617 29.762 0.212 0.000 1.460 111 H HN 0.329 nan 8.280 nan 0.000 0.553 112 Q N 3.896 123.751 119.800 0.092 0.000 2.135 112 Q HA -0.145 4.196 4.340 0.002 0.000 0.204 112 Q C 1.330 177.301 176.000 -0.047 0.000 0.981 112 Q CA 1.166 57.010 55.803 0.068 0.000 0.856 112 Q CB -0.054 28.704 28.738 0.032 0.000 0.902 112 Q HN 0.762 nan 8.270 nan 0.000 0.425 113 D N -0.202 119.970 120.400 -0.379 0.000 2.218 113 D HA -0.116 4.525 4.640 0.002 0.000 0.204 113 D C 1.565 177.822 176.300 -0.072 0.000 0.976 113 D CA 0.456 54.331 54.000 -0.207 0.000 0.853 113 D CB -0.315 40.347 40.800 -0.229 0.000 0.939 113 D HN 0.194 nan 8.370 nan 0.000 0.481 114 F N -0.218 119.622 119.950 -0.184 0.000 2.113 114 F HA -0.119 4.409 4.527 0.001 0.000 0.297 114 F C 1.774 177.405 175.800 -0.281 0.000 1.103 114 F CA 1.242 59.121 58.000 -0.202 0.000 1.248 114 F CB -0.594 38.290 39.000 -0.193 0.000 0.999 114 F HN -0.074 nan 8.300 nan 0.000 0.475 115 W N 0.549 121.743 121.300 -0.177 0.000 2.402 115 W HA -0.095 4.561 4.660 -0.007 0.000 0.286 115 W C 2.766 179.149 176.519 -0.227 0.000 1.221 115 W CA 1.471 58.647 57.345 -0.281 0.000 1.257 115 W CB -0.938 28.464 29.460 -0.097 0.000 1.120 115 W HN -0.085 nan 8.180 nan 0.000 0.551 116 S N 0.079 115.790 115.700 0.019 0.000 2.368 116 S HA -0.192 4.279 4.470 0.002 0.000 0.224 116 S C 1.767 176.329 174.600 -0.064 0.000 1.029 116 S CA 1.558 59.760 58.200 0.004 0.000 0.988 116 S CB -0.332 62.885 63.200 0.028 0.000 0.838 116 S HN 0.063 nan 8.310 nan 0.000 0.462 117 K N 1.647 121.953 120.400 -0.157 0.000 2.097 117 K HA 0.114 4.435 4.320 0.002 0.000 0.205 117 K C 1.790 178.220 176.600 -0.285 0.000 1.050 117 K CA 0.979 57.128 56.287 -0.231 0.000 0.938 117 K CB -0.530 31.789 32.500 -0.301 0.000 0.718 117 K HN 0.284 nan 8.250 nan 0.000 0.442 118 L N -0.293 120.671 121.223 -0.432 0.000 2.083 118 L HA -0.173 4.168 4.340 0.002 0.000 0.209 118 L C 2.406 179.153 176.870 -0.204 0.000 1.083 118 L CA 1.306 55.894 54.840 -0.419 0.000 0.752 118 L CB -0.289 41.380 42.059 -0.650 0.000 0.899 118 L HN 0.288 nan 8.230 nan 0.000 0.433 119 M N -1.067 118.459 119.600 -0.124 0.000 2.236 119 M HA -0.110 4.371 4.480 0.002 0.000 0.266 119 M C 2.516 178.802 176.300 -0.023 0.000 1.070 119 M CA 1.712 56.986 55.300 -0.043 0.000 1.137 119 M CB -0.117 32.484 32.600 0.001 0.000 1.378 119 M HN 0.328 nan 8.290 nan 0.000 0.426 120 S N -1.249 114.446 115.700 -0.008 0.000 2.446 120 S HA 0.046 4.517 4.470 0.002 0.000 0.225 120 S C 1.486 176.116 174.600 0.050 0.000 1.016 120 S CA 0.820 59.051 58.200 0.051 0.000 0.943 120 S CB -0.087 63.206 63.200 0.155 0.000 0.786 120 S HN 0.282 nan 8.310 nan 0.000 0.508 121 S N 0.985 116.675 115.700 -0.016 0.000 2.650 121 S HA 0.273 4.744 4.470 0.002 0.000 0.240 121 S C -0.146 174.422 174.600 -0.054 0.000 1.007 121 S CA -0.403 57.781 58.200 -0.028 0.000 0.984 121 S CB 0.591 63.725 63.200 -0.108 0.000 0.910 121 S HN 0.490 nan 8.310 nan 0.000 0.509 122 T N 2.716 117.234 114.554 -0.060 0.000 2.729 122 T HA 0.265 4.616 4.350 0.002 0.000 0.296 122 T C 1.110 175.791 174.700 -0.032 0.000 0.928 122 T CA -0.294 61.770 62.100 -0.059 0.000 1.045 122 T CB 1.039 69.863 68.868 -0.073 0.000 0.902 122 T HN 0.222 nan 8.240 nan 0.000 0.500 123 R N 1.772 122.257 120.500 -0.026 0.000 2.075 123 R HA 0.036 4.377 4.340 0.002 0.000 0.226 123 R C 1.296 177.588 176.300 -0.013 0.000 1.114 123 R CA 0.573 56.664 56.100 -0.015 0.000 0.972 123 R CB 0.138 30.431 30.300 -0.012 0.000 0.869 123 R HN 0.581 nan 8.270 nan 0.000 0.437 124 Q N 1.700 121.490 119.800 -0.017 0.000 2.281 124 Q HA 0.028 4.369 4.340 0.002 0.000 0.267 124 Q C 0.973 176.965 176.000 -0.012 0.000 1.053 124 Q CA -0.324 55.471 55.803 -0.014 0.000 0.905 124 Q CB 1.349 30.078 28.738 -0.015 0.000 1.195 124 Q HN 0.015 nan 8.270 nan 0.000 0.398 125 V N 4.779 124.688 119.914 -0.008 0.000 2.332 125 V HA -0.254 3.867 4.120 0.002 0.000 0.248 125 V C 1.611 177.701 176.094 -0.006 0.000 1.055 125 V CA 1.580 63.876 62.300 -0.006 0.000 1.038 125 V CB -0.247 31.574 31.823 -0.004 0.000 0.651 125 V HN 0.834 nan 8.190 nan 0.000 0.450 126 M N -0.050 119.546 119.600 -0.006 0.000 2.493 126 M HA 0.247 4.728 4.480 0.002 0.000 0.244 126 M C 0.506 176.802 176.300 -0.005 0.000 1.182 126 M CA -0.499 54.799 55.300 -0.004 0.000 0.981 126 M CB -1.585 31.014 32.600 -0.002 0.000 1.551 126 M HN 0.312 nan 8.290 nan 0.000 0.476 127 N N 1.276 119.970 118.700 -0.010 0.000 2.374 127 N HA 0.101 4.842 4.740 0.002 0.000 0.241 127 N C -0.206 175.299 175.510 -0.009 0.000 1.262 127 N CA 0.928 53.970 53.050 -0.014 0.000 0.880 127 N CB 0.688 39.160 38.487 -0.024 0.000 1.105 127 N HN 0.203 nan 8.380 nan 0.000 0.438 128 T N 1.239 115.788 114.554 -0.007 0.000 2.749 128 T HA 0.389 4.740 4.350 0.002 0.000 0.310 128 T C -1.678 173.024 174.700 0.003 0.000 1.496 128 T CA -0.740 61.361 62.100 0.002 0.000 1.006 128 T CB 0.316 69.188 68.868 0.008 0.000 1.457 128 T HN 0.234 nan 8.240 nan 0.000 0.497 129 I N 3.719 124.298 120.570 0.014 0.000 2.306 129 I HA 0.369 4.540 4.170 0.002 0.000 0.288 129 I C 1.045 177.175 176.117 0.022 0.000 1.036 129 I CA -0.290 61.020 61.300 0.017 0.000 1.221 129 I CB 1.252 39.270 38.000 0.031 0.000 1.385 129 I HN 0.729 nan 8.210 nan 0.000 0.472 130 K N 6.144 126.554 120.400 0.017 0.000 2.505 130 K HA 0.230 4.551 4.320 0.002 0.000 0.192 130 K C 0.365 176.984 176.600 0.030 0.000 1.025 130 K CA 0.487 56.787 56.287 0.022 0.000 1.086 130 K CB 0.112 32.622 32.500 0.017 0.000 0.840 130 K HN 0.632 nan 8.250 nan 0.000 0.514 131 I N -3.541 117.047 120.570 0.031 0.000 3.174 131 I HA 0.379 4.550 4.170 0.002 0.000 0.313 131 I C -1.046 175.099 176.117 0.047 0.000 1.155 131 I CA -1.418 59.909 61.300 0.044 0.000 0.977 131 I CB 1.514 39.531 38.000 0.029 0.000 1.248 131 I HN -0.290 nan 8.210 nan 0.000 0.453 132 D N 3.007 123.452 120.400 0.075 0.000 2.478 132 D HA 0.230 4.871 4.640 0.002 0.000 0.234 132 D C -0.515 175.794 176.300 0.015 0.000 1.154 132 D CA 0.778 54.822 54.000 0.073 0.000 0.874 132 D CB 0.829 41.720 40.800 0.152 0.000 1.198 132 D HN 0.626 nan 8.370 nan 0.000 0.455 133 M N 2.470 122.090 119.600 0.034 0.000 2.213 133 M HA 0.312 4.793 4.480 0.002 0.000 0.286 133 M C -2.001 174.330 176.300 0.051 0.000 1.008 133 M CA -0.995 54.325 55.300 0.034 0.000 0.937 133 M CB 1.497 34.148 32.600 0.085 0.000 1.600 133 M HN 0.203 nan 8.290 nan 0.000 0.450 134 L N 6.299 127.536 121.223 0.022 0.000 2.272 134 L HA 0.632 4.973 4.340 0.002 0.000 0.289 134 L C -1.497 175.431 176.870 0.096 0.000 1.032 134 L CA -0.284 54.582 54.840 0.042 0.000 0.810 134 L CB 1.642 43.697 42.059 -0.007 0.000 1.205 134 L HN 0.571 nan 8.230 nan 0.000 0.422 135 V N 6.230 126.224 119.914 0.134 0.000 2.347 135 V HA 0.443 4.564 4.120 0.002 0.000 0.280 135 V C -0.273 175.945 176.094 0.207 0.000 1.021 135 V CA -0.656 61.771 62.300 0.213 0.000 0.847 135 V CB 1.598 33.522 31.823 0.169 0.000 0.990 135 V HN 0.513 nan 8.190 nan 0.000 0.444 136 V N 8.186 128.227 119.914 0.211 0.000 2.398 136 V HA 0.435 4.556 4.120 0.002 0.000 0.286 136 V C -1.688 174.388 176.094 -0.029 0.000 1.026 136 V CA -1.498 60.860 62.300 0.098 0.000 0.868 136 V CB 1.776 33.622 31.823 0.038 0.000 0.982 136 V HN 0.730 nan 8.190 nan 0.000 0.443 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 62.697 63.100 -0.672 0.000 0.800 137 P CB 0.000 31.486 31.700 -0.357 0.000 0.726