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 1hh1_1_A DATA FIRST_RESID 9 DATA SEQUENCE SAVERNIVSR LRDKGFAVVR APAXXXXXXX PIPDIIALKN GVIILIEMKS DATA SEQUENCE RKDIEGKIYV RREQAEGIIE FARKSGGSLF LGVKKPGVLK FIPFEKLRRT DATA SEQUENCE ETGNYVADSE IEGLDLEDLV RLVEAKISRT LD 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.594 174.600 -0.009 0.000 1.055 9 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 9 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 10 A N 1.566 124.380 122.820 -0.010 0.000 1.902 10 A HA 0.022 4.424 4.320 0.137 0.000 0.217 10 A C 1.928 179.506 177.584 -0.009 0.000 1.181 10 A CA 2.243 54.274 52.037 -0.009 0.000 0.623 10 A CB -0.880 18.114 19.000 -0.011 0.000 0.818 10 A HN 0.525 nan 8.150 nan 0.000 0.443 11 V N -0.088 119.819 119.914 -0.012 0.000 2.453 11 V HA -0.218 3.984 4.120 0.137 0.000 0.247 11 V C 2.335 178.429 176.094 -0.001 0.000 1.048 11 V CA 2.010 64.304 62.300 -0.011 0.000 1.049 11 V CB -0.884 30.924 31.823 -0.023 0.000 0.672 11 V HN 0.599 nan 8.190 nan 0.000 0.457 12 E N 0.274 120.473 120.200 -0.002 0.000 2.031 12 E HA -0.223 4.210 4.350 0.137 0.000 0.193 12 E C 2.519 179.118 176.600 -0.002 0.000 0.994 12 E CA 1.343 57.745 56.400 0.002 0.000 0.800 12 E CB -0.194 29.504 29.700 -0.004 0.000 0.752 12 E HN 0.523 nan 8.360 nan 0.000 0.447 13 R N 0.780 121.277 120.500 -0.005 0.000 2.091 13 R HA -0.147 4.275 4.340 0.137 0.000 0.238 13 R C 2.350 178.647 176.300 -0.005 0.000 1.136 13 R CA 1.280 57.377 56.100 -0.006 0.000 0.959 13 R CB -0.494 29.803 30.300 -0.005 0.000 0.856 13 R HN 0.271 nan 8.270 nan 0.000 0.437 14 N N 1.221 119.920 118.700 -0.003 0.000 2.069 14 N HA -0.170 4.652 4.740 0.137 0.000 0.191 14 N C 1.855 177.364 175.510 -0.001 0.000 1.031 14 N CA 1.362 54.411 53.050 -0.001 0.000 0.852 14 N CB 0.001 38.488 38.487 0.001 0.000 1.018 14 N HN 0.170 nan 8.380 nan 0.000 0.423 15 I N 0.752 121.326 120.570 0.007 0.000 2.226 15 I HA -0.223 4.029 4.170 0.137 0.000 0.245 15 I C 2.389 178.478 176.117 -0.047 0.000 1.100 15 I CA 0.687 61.989 61.300 0.004 0.000 1.374 15 I CB -0.273 37.760 38.000 0.055 0.000 1.057 15 I HN -0.015 nan 8.210 nan 0.000 0.413 16 V N 0.068 119.960 119.914 -0.037 0.000 2.295 16 V HA -0.321 3.881 4.120 0.137 0.000 0.246 16 V C 2.650 178.723 176.094 -0.036 0.000 1.049 16 V CA 2.335 64.607 62.300 -0.046 0.000 1.024 16 V CB -0.545 31.264 31.823 -0.025 0.000 0.648 16 V HN 0.473 nan 8.190 nan 0.000 0.447 17 S N -0.519 115.169 115.700 -0.020 0.000 2.368 17 S HA -0.217 4.335 4.470 0.137 0.000 0.225 17 S C 2.157 176.751 174.600 -0.010 0.000 1.030 17 S CA 1.709 59.903 58.200 -0.009 0.000 0.999 17 S CB -0.219 62.979 63.200 -0.004 0.000 0.844 17 S HN 0.583 nan 8.310 nan 0.000 0.459 18 R N 0.208 120.695 120.500 -0.022 0.000 2.092 18 R HA 0.127 4.549 4.340 0.137 0.000 0.231 18 R C 2.330 178.603 176.300 -0.046 0.000 1.119 18 R CA 1.280 57.365 56.100 -0.024 0.000 0.970 18 R CB -0.377 29.909 30.300 -0.023 0.000 0.864 18 R HN 0.397 nan 8.270 nan 0.000 0.440 19 L N 0.102 121.257 121.223 -0.113 0.000 2.093 19 L HA -0.119 4.303 4.340 0.137 0.000 0.208 19 L C 2.438 179.336 176.870 0.047 0.000 1.085 19 L CA 1.299 56.018 54.840 -0.201 0.000 0.755 19 L CB -0.258 41.523 42.059 -0.464 0.000 0.904 19 L HN 0.126 nan 8.230 nan 0.000 0.435 20 R N -0.113 120.409 120.500 0.036 0.000 2.092 20 R HA -0.130 4.292 4.340 0.137 0.000 0.231 20 R C 1.787 178.133 176.300 0.077 0.000 1.119 20 R CA 1.301 57.449 56.100 0.080 0.000 0.970 20 R CB -0.336 29.990 30.300 0.043 0.000 0.864 20 R HN 0.361 nan 8.270 nan 0.000 0.440 21 D N 0.864 121.295 120.400 0.051 0.000 2.218 21 D HA -0.129 4.593 4.640 0.137 0.000 0.204 21 D C 1.016 177.356 176.300 0.067 0.000 0.976 21 D CA 1.237 55.264 54.000 0.045 0.000 0.853 21 D CB 0.004 40.821 40.800 0.027 0.000 0.939 21 D HN 0.223 nan 8.370 nan 0.000 0.481 22 K N -0.321 120.148 120.400 0.114 0.000 2.476 22 K HA 0.228 4.631 4.320 0.137 0.000 0.196 22 K C 0.989 177.702 176.600 0.188 0.000 1.025 22 K CA 0.338 56.724 56.287 0.164 0.000 1.138 22 K CB 0.715 33.342 32.500 0.211 0.000 0.860 22 K HN 0.123 nan 8.250 nan 0.000 0.515 23 G N 0.927 109.812 108.800 0.141 0.000 2.176 23 G HA2 -0.238 3.804 3.960 0.137 0.000 0.232 23 G HA3 -0.238 3.804 3.960 0.137 0.000 0.232 23 G C -0.152 174.738 174.900 -0.017 0.000 0.986 23 G CA -0.550 44.563 45.100 0.023 0.000 0.643 23 G HN 0.160 nan 8.290 nan 0.000 0.522 24 F N 1.443 121.377 119.950 -0.026 0.000 2.375 24 F HA 0.701 5.295 4.527 0.112 0.000 0.333 24 F C 0.859 176.649 175.800 -0.017 0.000 1.104 24 F CA -0.317 57.668 58.000 -0.025 0.000 1.149 24 F CB 1.535 40.513 39.000 -0.038 0.000 1.190 24 F HN 0.275 nan 8.300 nan 0.000 0.533 25 A N 2.825 125.739 122.820 0.157 0.000 2.276 25 A HA 0.665 5.067 4.320 0.137 0.000 0.300 25 A C -0.874 176.784 177.584 0.122 0.000 1.235 25 A CA -0.452 51.645 52.037 0.101 0.000 0.867 25 A CB 0.112 19.146 19.000 0.057 0.000 1.137 25 A HN 0.547 nan 8.150 nan 0.000 0.527 26 V N 2.919 122.884 119.914 0.084 0.000 2.735 26 V HA 0.658 4.860 4.120 0.137 0.000 0.310 26 V C -0.432 175.682 176.094 0.033 0.000 1.061 26 V CA -0.634 61.700 62.300 0.055 0.000 0.913 26 V CB 1.681 33.517 31.823 0.023 0.000 1.005 26 V HN 0.798 nan 8.190 nan 0.000 0.428 27 V N 5.128 125.057 119.914 0.025 0.000 2.709 27 V HA 0.621 4.823 4.120 0.137 0.000 0.308 27 V C -0.436 175.656 176.094 -0.004 0.000 1.062 27 V CA -0.675 61.634 62.300 0.015 0.000 0.901 27 V CB 2.209 34.048 31.823 0.027 0.000 1.003 27 V HN 0.928 nan 8.190 nan 0.000 0.425 28 R N 4.208 124.702 120.500 -0.010 0.000 2.349 28 R HA 0.710 5.132 4.340 0.137 0.000 0.299 28 R C 0.141 176.422 176.300 -0.032 0.000 1.027 28 R CA -0.043 56.043 56.100 -0.024 0.000 0.958 28 R CB 1.603 31.892 30.300 -0.018 0.000 1.047 28 R HN 0.928 nan 8.270 nan 0.000 0.468 29 A N 5.081 127.867 122.820 -0.057 0.000 2.520 29 A HA 0.201 4.603 4.320 0.137 0.000 0.245 29 A C -1.850 175.712 177.584 -0.037 0.000 1.072 29 A CA -0.990 51.008 52.037 -0.065 0.000 0.761 29 A CB -0.417 18.517 19.000 -0.111 0.000 1.004 29 A HN 0.445 nan 8.150 nan 0.000 0.499 30 P HA 0.364 nan 4.420 nan 0.000 0.269 30 P C 0.328 177.620 177.300 -0.014 0.000 1.209 30 P CA 0.130 63.223 63.100 -0.012 0.000 0.776 30 P CB 0.580 32.279 31.700 -0.002 0.000 0.876 40 I N 2.815 123.281 120.570 -0.173 0.000 2.460 40 I HA 0.377 4.629 4.170 0.137 0.000 0.298 40 I C -2.184 173.693 176.117 -0.400 0.000 0.989 40 I CA -2.364 58.672 61.300 -0.440 0.000 1.173 40 I CB 1.955 39.749 38.000 -0.342 0.000 1.338 40 I HN 0.122 nan 8.210 nan 0.000 0.456 41 P HA -0.037 nan 4.420 nan 0.000 0.264 41 P C -0.045 177.120 177.300 -0.225 0.000 1.179 41 P CA 0.125 63.035 63.100 -0.318 0.000 0.763 41 P CB 0.535 32.052 31.700 -0.304 0.000 0.806 42 D N 1.764 122.092 120.400 -0.120 0.000 2.104 42 D HA -0.104 4.618 4.640 0.137 0.000 0.194 42 D C 0.812 177.068 176.300 -0.073 0.000 0.994 42 D CA 1.649 55.602 54.000 -0.079 0.000 0.830 42 D CB 0.052 40.831 40.800 -0.035 0.000 0.959 42 D HN 0.380 nan 8.370 nan 0.000 0.452 43 I N 0.829 121.363 120.570 -0.060 0.000 2.436 43 I HA 0.294 4.546 4.170 0.137 0.000 0.289 43 I C -0.520 175.569 176.117 -0.047 0.000 1.010 43 I CA -0.598 60.674 61.300 -0.047 0.000 1.098 43 I CB 2.278 40.257 38.000 -0.035 0.000 1.266 43 I HN -0.293 nan 8.210 nan 0.000 0.434 44 I N 5.839 126.392 120.570 -0.029 0.000 2.355 44 I HA 0.608 4.860 4.170 0.137 0.000 0.288 44 I C -0.070 176.073 176.117 0.044 0.000 0.999 44 I CA -0.195 61.117 61.300 0.020 0.000 1.163 44 I CB 1.714 39.742 38.000 0.048 0.000 1.316 44 I HN 0.614 nan 8.210 nan 0.000 0.454 45 A N 7.912 130.774 122.820 0.069 0.000 2.356 45 A HA 0.914 5.316 4.320 0.137 0.000 0.310 45 A C -1.027 176.721 177.584 0.273 0.000 1.075 45 A CA -0.468 51.645 52.037 0.126 0.000 0.746 45 A CB 1.033 19.988 19.000 -0.075 0.000 1.221 45 A HN 0.654 nan 8.150 nan 0.000 0.443 46 L N 1.458 122.858 121.223 0.294 0.000 2.386 46 L HA 0.729 5.151 4.340 0.137 0.000 0.271 46 L C -0.248 176.640 176.870 0.030 0.000 0.993 46 L CA -0.651 54.289 54.840 0.167 0.000 0.819 46 L CB 2.298 44.411 42.059 0.089 0.000 1.294 46 L HN 0.783 nan 8.230 nan 0.000 0.414 47 K N 2.507 122.817 120.400 -0.150 0.000 2.619 47 K HA 0.227 4.629 4.320 0.137 0.000 0.251 47 K C -0.487 175.980 176.600 -0.221 0.000 0.987 47 K CA -0.614 55.452 56.287 -0.368 0.000 0.844 47 K CB 1.021 32.916 32.500 -1.007 0.000 1.237 47 K HN 0.573 nan 8.250 nan 0.000 0.447 48 N N 3.180 121.788 118.700 -0.153 0.000 2.686 48 N HA -0.224 4.598 4.740 0.137 0.000 0.261 48 N C 0.474 175.942 175.510 -0.069 0.000 1.001 48 N CA 2.003 54.992 53.050 -0.101 0.000 0.764 48 N CB -1.081 37.339 38.487 -0.112 0.000 0.898 48 N HN 1.110 nan 8.380 nan 0.000 0.544 49 G N -2.332 106.440 108.800 -0.046 0.000 2.225 49 G HA2 -0.303 3.739 3.960 0.137 0.000 0.254 49 G HA3 -0.303 3.739 3.960 0.137 0.000 0.254 49 G C 0.070 174.965 174.900 -0.010 0.000 0.988 49 G CA 0.391 45.477 45.100 -0.023 0.000 0.625 49 G HN 0.657 nan 8.290 nan 0.000 0.527 50 V N 1.720 121.625 119.914 -0.015 0.000 2.481 50 V HA 0.658 4.860 4.120 0.137 0.000 0.286 50 V C 0.533 176.666 176.094 0.065 0.000 1.042 50 V CA -0.569 61.745 62.300 0.022 0.000 0.928 50 V CB 1.692 33.524 31.823 0.016 0.000 0.986 50 V HN 0.308 nan 8.190 nan 0.000 0.462 51 I N 6.110 126.733 120.570 0.088 0.000 2.354 51 I HA 0.556 4.808 4.170 0.137 0.000 0.292 51 I C -0.245 175.969 176.117 0.161 0.000 0.989 51 I CA -0.348 61.024 61.300 0.120 0.000 1.188 51 I CB 1.403 39.461 38.000 0.096 0.000 1.342 51 I HN 0.587 nan 8.210 nan 0.000 0.457 52 I N 4.595 125.276 120.570 0.185 0.000 2.689 52 I HA 0.687 4.939 4.170 0.137 0.000 0.299 52 I C -1.490 174.723 176.117 0.161 0.000 1.059 52 I CA -0.880 60.548 61.300 0.214 0.000 1.055 52 I CB 2.146 40.258 38.000 0.186 0.000 1.243 52 I HN 0.389 nan 8.210 nan 0.000 0.425 53 L N 6.108 127.450 121.223 0.198 0.000 2.381 53 L HA 0.616 5.038 4.340 0.137 0.000 0.274 53 L C -0.854 176.116 176.870 0.166 0.000 0.988 53 L CA -0.489 54.421 54.840 0.117 0.000 0.824 53 L CB 2.285 44.394 42.059 0.084 0.000 1.263 53 L HN 0.563 nan 8.230 nan 0.000 0.410 54 I N 2.347 122.974 120.570 0.095 0.000 2.418 54 I HA 0.309 4.562 4.170 0.137 0.000 0.287 54 I C -0.562 175.616 176.117 0.102 0.000 1.008 54 I CA -0.501 60.892 61.300 0.155 0.000 1.104 54 I CB 2.327 40.386 38.000 0.100 0.000 1.264 54 I HN 0.539 nan 8.210 nan 0.000 0.438 55 E N 6.892 127.176 120.200 0.140 0.000 2.133 55 E HA 0.401 4.833 4.350 0.137 0.000 0.274 55 E C -0.952 175.705 176.600 0.095 0.000 0.930 55 E CA -0.558 55.893 56.400 0.084 0.000 0.770 55 E CB 0.886 30.645 29.700 0.098 0.000 1.104 55 E HN 0.296 nan 8.360 nan 0.000 0.403 56 M N 4.217 123.845 119.600 0.048 0.000 2.120 56 M HA 0.145 4.707 4.480 0.137 0.000 0.354 56 M C -0.204 176.085 176.300 -0.019 0.000 1.287 56 M CA -0.603 54.710 55.300 0.022 0.000 1.103 56 M CB 0.433 33.041 32.600 0.013 0.000 1.623 56 M HN 0.592 nan 8.290 nan 0.000 0.471 57 K N 2.150 122.523 120.400 -0.045 0.000 3.882 57 K HA -0.226 4.176 4.320 0.137 0.000 0.273 57 K C 0.269 176.795 176.600 -0.125 0.000 0.791 57 K CA 0.996 57.232 56.287 -0.086 0.000 0.620 57 K CB -1.591 30.851 32.500 -0.096 0.000 1.788 57 K HN 0.594 nan 8.250 nan 0.000 0.431 58 S N 0.103 115.728 115.700 -0.125 0.000 2.521 58 S HA -0.220 4.333 4.470 0.137 0.000 0.246 58 S C 1.022 175.379 174.600 -0.405 0.000 1.059 58 S CA 1.539 59.623 58.200 -0.194 0.000 1.302 58 S CB -0.228 62.896 63.200 -0.126 0.000 1.216 58 S HN 0.815 nan 8.310 nan 0.000 0.421 59 R N -0.545 119.471 120.500 -0.808 0.000 2.762 59 R HA 0.495 4.917 4.340 0.137 0.000 0.271 59 R C -2.264 173.625 176.300 -0.684 0.000 1.038 59 R CA -0.686 54.872 56.100 -0.903 0.000 0.906 59 R CB 0.927 30.739 30.300 -0.814 0.000 1.259 59 R HN -0.006 nan 8.270 nan 0.000 0.457 60 K N 1.124 121.433 120.400 -0.152 0.000 2.293 60 K HA 0.217 4.619 4.320 0.137 0.000 0.267 60 K C -1.040 175.761 176.600 0.334 0.000 1.010 60 K CA -0.633 55.728 56.287 0.122 0.000 0.875 60 K CB 0.943 33.468 32.500 0.041 0.000 1.106 60 K HN 0.503 nan 8.250 nan 0.000 0.450 61 D N 2.363 122.971 120.400 0.346 0.000 2.425 61 D HA -0.013 4.709 4.640 0.137 0.000 0.274 61 D C 1.174 177.520 176.300 0.076 0.000 1.242 61 D CA -0.323 53.773 54.000 0.160 0.000 1.060 61 D CB 0.245 41.068 40.800 0.038 0.000 1.112 61 D HN 0.363 nan 8.370 nan 0.000 0.561 62 I N -3.409 117.174 120.570 0.022 0.000 3.001 62 I HA 0.053 4.305 4.170 0.137 0.000 0.268 62 I C 1.050 177.176 176.117 0.015 0.000 1.267 62 I CA 0.827 62.136 61.300 0.015 0.000 1.472 62 I CB -0.878 37.122 38.000 -0.001 0.000 1.089 62 I HN 0.326 nan 8.210 nan 0.000 0.468 63 E N 1.283 121.494 120.200 0.018 0.000 2.444 63 E HA 0.315 4.747 4.350 0.137 0.000 0.191 63 E C 1.462 178.074 176.600 0.021 0.000 1.041 63 E CA 0.387 56.796 56.400 0.014 0.000 0.883 63 E CB 0.036 29.741 29.700 0.008 0.000 1.024 63 E HN 0.651 nan 8.360 nan 0.000 0.470 64 G N 2.267 111.086 108.800 0.032 0.000 2.162 64 G HA2 -0.315 3.727 3.960 0.137 0.000 0.260 64 G HA3 -0.315 3.727 3.960 0.137 0.000 0.260 64 G C 0.100 175.020 174.900 0.033 0.000 0.976 64 G CA 0.128 45.245 45.100 0.028 0.000 0.655 64 G HN 0.172 nan 8.290 nan 0.000 0.533 65 K N 0.595 121.026 120.400 0.053 0.000 2.201 65 K HA 0.483 4.885 4.320 0.137 0.000 0.278 65 K C 0.846 177.497 176.600 0.085 0.000 1.027 65 K CA -0.953 55.366 56.287 0.053 0.000 0.909 65 K CB 1.344 33.874 32.500 0.051 0.000 1.062 65 K HN 0.091 nan 8.250 nan 0.000 0.465 66 I N 4.470 125.055 120.570 0.024 0.000 2.683 66 I HA -0.067 4.185 4.170 0.137 0.000 0.286 66 I C 0.083 176.216 176.117 0.026 0.000 1.175 66 I CA 0.421 61.699 61.300 -0.037 0.000 1.429 66 I CB -0.854 37.103 38.000 -0.072 0.000 1.371 66 I HN 0.574 nan 8.210 nan 0.000 0.569 67 Y N 4.480 124.788 120.300 0.014 0.000 2.609 67 Y HA 0.777 5.409 4.550 0.138 0.000 0.342 67 Y C -1.067 174.873 175.900 0.066 0.000 1.058 67 Y CA -1.407 56.715 58.100 0.036 0.000 1.055 67 Y CB 1.100 39.581 38.460 0.036 0.000 1.292 67 Y HN 0.109 nan 8.280 nan 0.000 0.476 68 V N 3.548 123.664 119.914 0.336 0.000 2.444 68 V HA 0.473 4.676 4.120 0.137 0.000 0.294 68 V C -0.099 176.257 176.094 0.437 0.000 1.022 68 V CA -1.114 61.381 62.300 0.326 0.000 0.850 68 V CB 1.300 33.314 31.823 0.318 0.000 0.992 68 V HN 0.804 nan 8.190 nan 0.000 0.426 69 R N 2.727 123.474 120.500 0.411 0.000 2.734 69 R HA 0.177 4.599 4.340 0.137 0.000 0.266 69 R C 1.567 178.004 176.300 0.228 0.000 1.044 69 R CA -0.326 55.935 56.100 0.269 0.000 1.128 69 R CB 0.816 31.235 30.300 0.199 0.000 1.010 69 R HN 0.659 nan 8.270 nan 0.000 0.461 70 R N 2.259 122.869 120.500 0.184 0.000 2.154 70 R HA -0.304 4.118 4.340 0.137 0.000 0.236 70 R C 1.911 178.298 176.300 0.146 0.000 1.121 70 R CA 2.719 58.928 56.100 0.183 0.000 0.915 70 R CB -0.263 30.102 30.300 0.109 0.000 0.856 70 R HN 0.856 nan 8.270 nan 0.000 0.431 71 E N -0.303 119.957 120.200 0.099 0.000 2.110 71 E HA -0.286 4.146 4.350 0.137 0.000 0.193 71 E C 2.078 178.713 176.600 0.058 0.000 0.988 71 E CA 1.366 57.808 56.400 0.070 0.000 0.804 71 E CB -0.286 29.446 29.700 0.053 0.000 0.745 71 E HN 0.476 nan 8.360 nan 0.000 0.458 72 Q N 1.206 121.048 119.800 0.070 0.000 2.046 72 Q HA -0.096 4.326 4.340 0.137 0.000 0.200 72 Q C 2.208 178.214 176.000 0.010 0.000 0.975 72 Q CA 1.967 57.796 55.803 0.043 0.000 0.836 72 Q CB -0.345 28.435 28.738 0.070 0.000 0.896 72 Q HN 0.382 nan 8.270 nan 0.000 0.428 73 A N 0.483 123.340 122.820 0.063 0.000 1.908 73 A HA -0.243 4.159 4.320 0.137 0.000 0.218 73 A C 1.917 179.415 177.584 -0.143 0.000 1.181 73 A CA 1.801 53.826 52.037 -0.021 0.000 0.627 73 A CB -0.629 18.442 19.000 0.118 0.000 0.818 73 A HN 0.561 nan 8.150 nan 0.000 0.445 74 E N -0.916 119.274 120.200 -0.017 0.000 2.107 74 E HA -0.075 4.357 4.350 0.137 0.000 0.191 74 E C 2.175 178.752 176.600 -0.039 0.000 0.982 74 E CA 0.627 57.018 56.400 -0.015 0.000 0.809 74 E CB -0.318 29.414 29.700 0.054 0.000 0.756 74 E HN 0.616 nan 8.360 nan 0.000 0.459 75 G N 2.052 110.836 108.800 -0.026 0.000 2.421 75 G HA2 -0.249 3.793 3.960 0.137 0.000 0.216 75 G HA3 -0.249 3.793 3.960 0.137 0.000 0.216 75 G C 1.707 176.587 174.900 -0.033 0.000 1.171 75 G CA 1.036 46.129 45.100 -0.011 0.000 0.775 75 G HN 0.357 nan 8.290 nan 0.000 0.543 76 I N -1.750 118.745 120.570 -0.125 0.000 2.500 76 I HA 0.116 4.368 4.170 0.137 0.000 0.252 76 I C 2.492 178.472 176.117 -0.228 0.000 1.142 76 I CA 0.690 61.879 61.300 -0.185 0.000 1.451 76 I CB -0.296 37.531 38.000 -0.289 0.000 1.093 76 I HN 0.071 nan 8.210 nan 0.000 0.430 77 I N 1.652 122.027 120.570 -0.325 0.000 2.226 77 I HA -0.241 4.012 4.170 0.137 0.000 0.245 77 I C 2.676 178.724 176.117 -0.115 0.000 1.100 77 I CA 1.556 62.679 61.300 -0.295 0.000 1.374 77 I CB -0.272 37.560 38.000 -0.280 0.000 1.057 77 I HN 0.297 nan 8.210 nan 0.000 0.413 78 E N 1.020 121.186 120.200 -0.057 0.000 2.106 78 E HA -0.253 4.179 4.350 0.137 0.000 0.192 78 E C 1.991 178.601 176.600 0.016 0.000 0.984 78 E CA 1.370 57.760 56.400 -0.016 0.000 0.806 78 E CB -0.372 29.327 29.700 -0.003 0.000 0.750 78 E HN 0.394 nan 8.360 nan 0.000 0.458 79 F N 0.550 120.443 119.950 -0.094 0.000 2.134 79 F HA -0.043 4.494 4.527 0.017 0.000 0.299 79 F C 2.037 177.791 175.800 -0.077 0.000 1.097 79 F CA 1.573 59.528 58.000 -0.075 0.000 1.264 79 F CB -0.626 38.330 39.000 -0.074 0.000 1.001 79 F HN 0.123 nan 8.300 nan 0.000 0.479 80 A N 0.402 123.316 122.820 0.157 0.000 1.898 80 A HA -0.182 4.220 4.320 0.137 0.000 0.216 80 A C 2.384 179.953 177.584 -0.024 0.000 1.181 80 A CA 1.635 53.706 52.037 0.056 0.000 0.620 80 A CB -0.827 18.151 19.000 -0.038 0.000 0.819 80 A HN 0.447 nan 8.150 nan 0.000 0.442 81 R N -0.007 120.467 120.500 -0.044 0.000 2.073 81 R HA -0.128 4.294 4.340 0.137 0.000 0.234 81 R C 2.050 178.308 176.300 -0.070 0.000 1.134 81 R CA 1.809 57.880 56.100 -0.049 0.000 0.952 81 R CB -0.237 30.038 30.300 -0.041 0.000 0.850 81 R HN 0.469 nan 8.270 nan 0.000 0.433 82 K N 0.181 120.516 120.400 -0.107 0.000 2.097 82 K HA -0.079 4.323 4.320 0.137 0.000 0.205 82 K C 2.158 178.661 176.600 -0.163 0.000 1.050 82 K CA 1.647 57.850 56.287 -0.139 0.000 0.938 82 K CB -0.047 32.337 32.500 -0.193 0.000 0.718 82 K HN 0.313 nan 8.250 nan 0.000 0.442 83 S N -0.189 115.384 115.700 -0.212 0.000 2.428 83 S HA -0.010 4.542 4.470 0.137 0.000 0.230 83 S C 1.609 176.165 174.600 -0.073 0.000 1.014 83 S CA 0.829 58.924 58.200 -0.175 0.000 0.957 83 S CB -0.245 62.850 63.200 -0.176 0.000 0.784 83 S HN 0.455 nan 8.310 nan 0.000 0.499 84 G N 0.797 109.567 108.800 -0.051 0.000 2.143 84 G HA2 -0.085 3.957 3.960 0.137 0.000 0.248 84 G HA3 -0.085 3.957 3.960 0.137 0.000 0.248 84 G C 0.296 175.201 174.900 0.008 0.000 0.991 84 G CA -0.039 45.048 45.100 -0.021 0.000 0.689 84 G HN 1.090 nan 8.290 nan 0.000 0.522 85 G N -0.318 108.497 108.800 0.026 0.000 2.448 85 G HA2 0.556 4.598 3.960 0.137 0.000 0.285 85 G HA3 0.556 4.598 3.960 0.137 0.000 0.285 85 G C 0.198 175.129 174.900 0.052 0.000 1.176 85 G CA 0.504 45.645 45.100 0.068 0.000 0.852 85 G HN 0.719 nan 8.290 nan 0.000 0.530 86 S N 0.030 115.781 115.700 0.084 0.000 2.489 86 S HA 0.302 4.854 4.470 0.137 0.000 0.277 86 S C -0.219 174.358 174.600 -0.039 0.000 1.230 86 S CA -0.386 57.821 58.200 0.011 0.000 1.053 86 S CB 1.250 64.530 63.200 0.133 0.000 0.955 86 S HN 0.509 nan 8.310 nan 0.000 0.488 87 L N 4.243 125.315 121.223 -0.252 0.000 2.309 87 L HA 0.743 5.165 4.340 0.137 0.000 0.282 87 L C -1.508 175.102 176.870 -0.433 0.000 1.036 87 L CA -0.137 54.588 54.840 -0.192 0.000 0.806 87 L CB 0.368 42.309 42.059 -0.195 0.000 1.220 87 L HN 0.535 nan 8.230 nan 0.000 0.429 88 F N 4.423 124.472 119.950 0.165 0.000 2.588 88 F HA 0.498 5.100 4.527 0.124 0.000 0.310 88 F C -0.763 175.198 175.800 0.269 0.000 1.082 88 F CA -0.778 57.356 58.000 0.223 0.000 0.929 88 F CB 1.799 40.912 39.000 0.189 0.000 1.254 88 F HN 0.293 nan 8.300 nan 0.000 0.455 89 L N 2.402 123.874 121.223 0.415 0.000 2.264 89 L HA 0.801 5.223 4.340 0.137 0.000 0.289 89 L C -0.019 176.984 176.870 0.222 0.000 1.044 89 L CA 0.018 55.020 54.840 0.270 0.000 0.807 89 L CB 0.743 42.861 42.059 0.099 0.000 1.192 89 L HN 0.655 nan 8.230 nan 0.000 0.425 90 G N 4.773 113.670 108.800 0.163 0.000 2.348 90 G HA2 0.560 4.602 3.960 0.137 0.000 0.312 90 G HA3 0.560 4.602 3.960 0.137 0.000 0.312 90 G C -1.065 173.727 174.900 -0.180 0.000 1.126 90 G CA -0.274 44.767 45.100 -0.099 0.000 0.865 90 G HN 0.878 nan 8.290 nan 0.000 0.474 91 V N 0.372 120.112 119.914 -0.291 0.000 2.444 91 V HA 0.635 4.837 4.120 0.137 0.000 0.294 91 V C -0.037 175.928 176.094 -0.216 0.000 1.022 91 V CA -1.480 60.704 62.300 -0.193 0.000 0.850 91 V CB 1.363 33.101 31.823 -0.141 0.000 0.992 91 V HN 0.834 nan 8.190 nan 0.000 0.426 92 K N 4.811 125.118 120.400 -0.155 0.000 2.339 92 K HA 0.432 4.834 4.320 0.137 0.000 0.286 92 K C -0.543 175.996 176.600 -0.102 0.000 1.050 92 K CA -0.288 55.922 56.287 -0.129 0.000 0.956 92 K CB 0.718 33.164 32.500 -0.090 0.000 0.990 92 K HN 0.829 nan 8.250 nan 0.000 0.475 93 K N 4.634 124.975 120.400 -0.100 0.000 2.316 93 K HA 0.298 4.700 4.320 0.137 0.000 0.251 93 K C -2.524 174.043 176.600 -0.055 0.000 0.934 93 K CA -2.285 53.959 56.287 -0.072 0.000 0.802 93 K CB 1.955 34.412 32.500 -0.071 0.000 1.171 93 K HN 0.446 nan 8.250 nan 0.000 0.426 94 P HA 0.030 nan 4.420 nan 0.000 0.252 94 P C 0.154 177.435 177.300 -0.030 0.000 1.635 94 P CA 0.455 63.535 63.100 -0.032 0.000 1.206 94 P CB 0.004 31.689 31.700 -0.026 0.000 1.911 95 G N 0.050 108.830 108.800 -0.033 0.000 4.444 95 G HA2 0.080 4.122 3.960 0.137 0.000 0.158 95 G HA3 0.080 4.122 3.960 0.137 0.000 0.158 95 G C -0.528 174.352 174.900 -0.033 0.000 1.789 95 G CA 0.402 45.484 45.100 -0.029 0.000 0.886 95 G HN 0.465 nan 8.290 nan 0.000 0.284 96 V N -0.160 119.726 119.914 -0.047 0.000 3.156 96 V HA 0.770 4.972 4.120 0.137 0.000 0.306 96 V C -1.622 174.415 176.094 -0.095 0.000 1.468 96 V CA -0.651 61.617 62.300 -0.054 0.000 1.047 96 V CB 1.992 33.792 31.823 -0.039 0.000 1.078 96 V HN 0.602 nan 8.190 nan 0.000 0.468 97 L N 3.072 124.224 121.223 -0.117 0.000 2.295 97 L HA 0.697 5.119 4.340 0.137 0.000 0.285 97 L C -0.462 176.204 176.870 -0.340 0.000 1.035 97 L CA -0.084 54.608 54.840 -0.247 0.000 0.806 97 L CB 1.131 43.068 42.059 -0.203 0.000 1.214 97 L HN 0.547 nan 8.230 nan 0.000 0.426 98 K N 4.525 124.638 120.400 -0.478 0.000 2.324 98 K HA 0.503 4.905 4.320 0.137 0.000 0.253 98 K C -1.422 174.808 176.600 -0.616 0.000 0.932 98 K CA -0.279 55.778 56.287 -0.383 0.000 0.799 98 K CB 1.769 34.164 32.500 -0.175 0.000 1.154 98 K HN 0.285 nan 8.250 nan 0.000 0.425 99 F N 2.711 122.660 119.950 -0.003 0.000 2.449 99 F HA 0.491 5.103 4.527 0.142 0.000 0.342 99 F C 0.405 176.291 175.800 0.143 0.000 1.127 99 F CA -0.747 57.276 58.000 0.038 0.000 0.975 99 F CB 1.043 39.987 39.000 -0.092 0.000 1.146 99 F HN 0.186 nan 8.300 nan 0.000 0.444 100 I N 5.485 126.244 120.570 0.314 0.000 2.339 100 I HA 0.329 4.581 4.170 0.137 0.000 0.290 100 I C -2.299 174.003 176.117 0.308 0.000 0.994 100 I CA -2.399 59.049 61.300 0.247 0.000 1.191 100 I CB 1.476 39.521 38.000 0.074 0.000 1.343 100 I HN 0.296 nan 8.210 nan 0.000 0.458 101 P HA -0.061 nan 4.420 nan 0.000 0.260 101 P C 0.557 177.821 177.300 -0.061 0.000 1.185 101 P CA 0.243 63.296 63.100 -0.079 0.000 0.763 101 P CB 0.253 31.940 31.700 -0.022 0.000 0.776 102 F N 3.974 123.789 119.950 -0.224 0.000 2.154 102 F HA -0.254 4.359 4.527 0.144 0.000 0.301 102 F C 2.178 177.934 175.800 -0.074 0.000 1.087 102 F CA 1.852 59.775 58.000 -0.130 0.000 1.274 102 F CB -0.170 38.723 39.000 -0.178 0.000 1.009 102 F HN 0.423 nan 8.300 nan 0.000 0.485 103 E N 0.104 120.345 120.200 0.069 0.000 2.267 103 E HA -0.259 4.173 4.350 0.137 0.000 0.197 103 E C 1.699 178.312 176.600 0.022 0.000 0.998 103 E CA 1.398 57.833 56.400 0.058 0.000 0.830 103 E CB -0.565 29.153 29.700 0.031 0.000 0.751 103 E HN 0.444 nan 8.360 nan 0.000 0.491 104 K N 0.440 120.829 120.400 -0.017 0.000 2.418 104 K HA 0.159 4.561 4.320 0.137 0.000 0.195 104 K C 0.851 177.424 176.600 -0.044 0.000 1.035 104 K CA -0.028 56.249 56.287 -0.016 0.000 1.003 104 K CB 0.112 32.611 32.500 -0.002 0.000 0.793 104 K HN 0.146 nan 8.250 nan 0.000 0.494 105 L N 1.228 122.380 121.223 -0.119 0.000 2.473 105 L HA 0.132 4.554 4.340 0.137 0.000 0.268 105 L C 0.552 177.442 176.870 0.033 0.000 1.215 105 L CA -0.242 54.532 54.840 -0.111 0.000 0.823 105 L CB 0.274 42.130 42.059 -0.339 0.000 1.099 105 L HN 0.067 nan 8.230 nan 0.000 0.483 106 R N 1.997 122.506 120.500 0.016 0.000 2.387 106 R HA 0.280 4.702 4.340 0.137 0.000 0.314 106 R C -0.393 175.784 176.300 -0.204 0.000 0.958 106 R CA -0.796 55.281 56.100 -0.039 0.000 0.846 106 R CB 1.099 31.372 30.300 -0.046 0.000 1.147 106 R HN 0.568 nan 8.270 nan 0.000 0.447 107 R N 3.322 123.597 120.500 -0.375 0.000 2.370 107 R HA 0.053 4.475 4.340 0.137 0.000 0.309 107 R C -0.155 175.935 176.300 -0.349 0.000 1.059 107 R CA 0.056 55.708 56.100 -0.746 0.000 0.981 107 R CB 0.594 30.534 30.300 -0.601 0.000 0.972 107 R HN 0.793 nan 8.270 nan 0.000 0.437 108 T N 0.059 114.431 114.554 -0.302 0.000 2.833 108 T HA 0.023 4.455 4.350 0.137 0.000 0.292 108 T C 1.205 175.827 174.700 -0.130 0.000 1.031 108 T CA -0.168 61.837 62.100 -0.160 0.000 0.937 108 T CB 0.932 69.732 68.868 -0.113 0.000 1.256 108 T HN 0.749 nan 8.240 nan 0.000 0.551 109 E N -0.057 120.091 120.200 -0.086 0.000 2.204 109 E HA -0.168 4.264 4.350 0.137 0.000 0.195 109 E C 1.703 178.268 176.600 -0.059 0.000 0.990 109 E CA 1.533 57.895 56.400 -0.064 0.000 0.821 109 E CB -0.552 29.119 29.700 -0.048 0.000 0.750 109 E HN 0.825 nan 8.360 nan 0.000 0.477 110 T N -3.679 110.837 114.554 -0.064 0.000 3.129 110 T HA 0.341 4.773 4.350 0.137 0.000 0.251 110 T C 1.464 176.137 174.700 -0.046 0.000 1.117 110 T CA 0.403 62.473 62.100 -0.050 0.000 1.034 110 T CB 0.419 69.255 68.868 -0.053 0.000 0.968 110 T HN 0.413 nan 8.240 nan 0.000 0.526 111 G N 1.429 110.184 108.800 -0.075 0.000 2.199 111 G HA2 -0.254 3.788 3.960 0.137 0.000 0.254 111 G HA3 -0.254 3.788 3.960 0.137 0.000 0.254 111 G C 0.087 174.968 174.900 -0.031 0.000 0.982 111 G CA -0.094 44.974 45.100 -0.054 0.000 0.632 111 G HN 0.609 nan 8.290 nan 0.000 0.529 112 N N -0.335 118.341 118.700 -0.039 0.000 2.445 112 N HA 0.516 5.339 4.740 0.137 0.000 0.264 112 N C -0.834 174.652 175.510 -0.040 0.000 1.227 112 N CA 0.182 53.267 53.050 0.059 0.000 0.963 112 N CB 0.545 39.042 38.487 0.016 0.000 1.188 112 N HN 0.166 nan 8.380 nan 0.000 0.491 113 Y N -0.207 120.150 120.300 0.095 0.000 2.352 113 Y HA 0.345 4.981 4.550 0.143 0.000 0.339 113 Y C 0.262 176.183 175.900 0.034 0.000 0.992 113 Y CA -0.757 57.372 58.100 0.048 0.000 1.100 113 Y CB 1.408 39.898 38.460 0.051 0.000 1.192 113 Y HN 0.149 nan 8.280 nan 0.000 0.458 114 V N 0.083 120.047 119.914 0.084 0.000 2.864 114 V HA 0.970 5.172 4.120 0.137 0.000 0.314 114 V C -0.435 175.664 176.094 0.008 0.000 1.073 114 V CA -1.436 60.905 62.300 0.069 0.000 0.956 114 V CB 1.599 33.450 31.823 0.046 0.000 1.023 114 V HN 0.839 nan 8.190 nan 0.000 0.435 115 A N 1.935 124.753 122.820 -0.004 0.000 2.252 115 A HA 0.628 5.030 4.320 0.137 0.000 0.309 115 A C -0.110 177.465 177.584 -0.015 0.000 1.285 115 A CA -0.496 51.522 52.037 -0.032 0.000 0.900 115 A CB -0.113 18.860 19.000 -0.045 0.000 1.157 115 A HN 0.913 nan 8.150 nan 0.000 0.536 116 D N 1.502 121.893 120.400 -0.015 0.000 2.371 116 D HA 0.158 4.880 4.640 0.137 0.000 0.242 116 D C 1.661 177.955 176.300 -0.010 0.000 1.218 116 D CA 0.735 54.729 54.000 -0.009 0.000 0.945 116 D CB 0.928 41.723 40.800 -0.009 0.000 1.137 116 D HN 0.545 nan 8.370 nan 0.000 0.464 117 S N 0.151 115.847 115.700 -0.007 0.000 2.345 117 S HA -0.212 4.340 4.470 0.137 0.000 0.219 117 S C 1.689 176.285 174.600 -0.007 0.000 1.031 117 S CA 1.211 59.406 58.200 -0.008 0.000 0.984 117 S CB -0.385 62.811 63.200 -0.006 0.000 0.874 117 S HN 0.663 nan 8.310 nan 0.000 0.451 118 E N 2.095 122.292 120.200 -0.004 0.000 2.132 118 E HA -0.276 4.156 4.350 0.137 0.000 0.218 118 E C 1.601 178.201 176.600 0.001 0.000 1.058 118 E CA 2.014 58.413 56.400 -0.001 0.000 0.882 118 E CB -0.915 28.785 29.700 0.001 0.000 0.774 118 E HN 0.617 nan 8.360 nan 0.000 0.467 119 I N -0.082 120.488 120.570 0.001 0.000 3.876 119 I HA -0.462 3.790 4.170 0.137 0.000 0.148 119 I C 1.724 177.846 176.117 0.009 0.000 0.754 119 I CA 2.189 63.492 61.300 0.005 0.000 0.952 119 I CB -0.684 37.315 38.000 -0.001 0.000 0.738 119 I HN 0.422 nan 8.210 nan 0.000 0.283 120 E N -0.464 119.736 120.200 0.001 0.000 3.673 120 E HA -0.201 4.231 4.350 0.137 0.000 0.309 120 E C 0.620 177.227 176.600 0.010 0.000 0.819 120 E CA 0.788 57.186 56.400 -0.003 0.000 1.111 120 E CB -1.520 28.179 29.700 -0.003 0.000 1.561 120 E HN 0.852 nan 8.360 nan 0.000 0.450 121 G N -0.780 108.043 108.800 0.038 0.000 2.505 121 G HA2 -0.312 3.730 3.960 0.137 0.000 0.542 121 G HA3 -0.312 3.730 3.960 0.137 0.000 0.542 121 G C 0.156 175.110 174.900 0.090 0.000 1.383 121 G CA 0.497 45.648 45.100 0.085 0.000 0.915 121 G HN 0.323 nan 8.290 nan 0.000 0.515 122 L N 1.099 122.405 121.223 0.139 0.000 2.334 122 L HA 0.484 4.906 4.340 0.137 0.000 0.272 122 L C 0.393 177.358 176.870 0.158 0.000 1.020 122 L CA -0.911 54.005 54.840 0.126 0.000 0.812 122 L CB 1.620 43.747 42.059 0.114 0.000 1.264 122 L HN 0.844 nan 8.230 nan 0.000 0.439 123 D N 0.735 121.202 120.400 0.112 0.000 2.433 123 D HA 0.064 4.786 4.640 0.137 0.000 0.255 123 D C 0.834 177.261 176.300 0.212 0.000 1.226 123 D CA -0.568 53.511 54.000 0.131 0.000 1.015 123 D CB 0.671 41.508 40.800 0.062 0.000 1.091 123 D HN 0.301 nan 8.370 nan 0.000 0.527 124 L N -0.402 120.957 121.223 0.226 0.000 2.042 124 L HA -0.144 4.278 4.340 0.137 0.000 0.210 124 L C 2.151 179.003 176.870 -0.029 0.000 1.076 124 L CA 2.063 56.961 54.840 0.096 0.000 0.749 124 L CB -1.023 41.099 42.059 0.105 0.000 0.893 124 L HN 0.632 nan 8.230 nan 0.000 0.432 125 E N -0.252 119.953 120.200 0.009 0.000 2.085 125 E HA -0.234 4.198 4.350 0.137 0.000 0.194 125 E C 1.835 178.431 176.600 -0.006 0.000 0.994 125 E CA 1.798 58.198 56.400 0.001 0.000 0.801 125 E CB -0.302 29.406 29.700 0.014 0.000 0.743 125 E HN 0.548 nan 8.360 nan 0.000 0.453 126 D N -0.081 120.321 120.400 0.004 0.000 2.117 126 D HA -0.163 4.559 4.640 0.137 0.000 0.197 126 D C 1.977 178.253 176.300 -0.039 0.000 0.987 126 D CA 1.043 55.045 54.000 0.003 0.000 0.829 126 D CB -0.399 40.417 40.800 0.027 0.000 0.961 126 D HN 0.223 nan 8.370 nan 0.000 0.460 127 L N 0.954 122.108 121.223 -0.115 0.000 1.989 127 L HA -0.158 4.264 4.340 0.137 0.000 0.211 127 L C 2.306 179.063 176.870 -0.189 0.000 1.071 127 L CA 1.439 56.106 54.840 -0.287 0.000 0.749 127 L CB -0.683 41.021 42.059 -0.591 0.000 0.890 127 L HN -0.127 nan 8.230 nan 0.000 0.431 128 V N -0.019 119.821 119.914 -0.124 0.000 2.332 128 V HA -0.298 3.905 4.120 0.137 0.000 0.248 128 V C 2.752 178.879 176.094 0.056 0.000 1.055 128 V CA 2.100 64.427 62.300 0.045 0.000 1.038 128 V CB -0.752 31.119 31.823 0.080 0.000 0.651 128 V HN 0.461 nan 8.190 nan 0.000 0.450 129 R N -0.509 120.000 120.500 0.016 0.000 2.096 129 R HA -0.083 4.339 4.340 0.137 0.000 0.235 129 R C 2.290 178.605 176.300 0.024 0.000 1.127 129 R CA 1.271 57.383 56.100 0.020 0.000 0.968 129 R CB -0.372 29.937 30.300 0.015 0.000 0.861 129 R HN 0.440 nan 8.270 nan 0.000 0.440 130 L N 0.040 121.275 121.223 0.021 0.000 2.017 130 L HA -0.194 4.228 4.340 0.137 0.000 0.208 130 L C 2.378 179.281 176.870 0.055 0.000 1.073 130 L CA 1.143 56.011 54.840 0.047 0.000 0.745 130 L CB -0.543 41.559 42.059 0.071 0.000 0.894 130 L HN 0.050 nan 8.230 nan 0.000 0.432 131 V N -0.211 119.741 119.914 0.063 0.000 2.255 131 V HA -0.259 3.943 4.120 0.137 0.000 0.247 131 V C 2.530 178.633 176.094 0.015 0.000 1.051 131 V CA 1.761 64.105 62.300 0.072 0.000 1.018 131 V CB -0.532 31.393 31.823 0.170 0.000 0.641 131 V HN 0.460 nan 8.190 nan 0.000 0.445 132 E N 0.378 120.583 120.200 0.008 0.000 2.153 132 E HA -0.199 4.233 4.350 0.137 0.000 0.194 132 E C 2.302 178.897 176.600 -0.008 0.000 0.988 132 E CA 1.484 57.873 56.400 -0.019 0.000 0.811 132 E CB -0.391 29.301 29.700 -0.012 0.000 0.746 132 E HN 0.610 nan 8.360 nan 0.000 0.466 133 A N 1.622 124.448 122.820 0.009 0.000 1.929 133 A HA -0.157 4.245 4.320 0.137 0.000 0.216 133 A C 2.055 179.646 177.584 0.010 0.000 1.176 133 A CA 1.233 53.276 52.037 0.011 0.000 0.628 133 A CB -0.216 18.796 19.000 0.020 0.000 0.816 133 A HN 0.090 nan 8.150 nan 0.000 0.444 134 K N -0.309 120.101 120.400 0.017 0.000 2.097 134 K HA -0.012 4.390 4.320 0.137 0.000 0.205 134 K C 1.707 178.306 176.600 -0.001 0.000 1.050 134 K CA 1.376 57.672 56.287 0.016 0.000 0.938 134 K CB -0.347 32.171 32.500 0.030 0.000 0.718 134 K HN 0.502 nan 8.250 nan 0.000 0.442 135 I N 0.977 121.538 120.570 -0.016 0.000 2.163 135 I HA -0.329 3.923 4.170 0.137 0.000 0.243 135 I C 2.185 178.288 176.117 -0.022 0.000 1.085 135 I CA 1.251 62.533 61.300 -0.031 0.000 1.347 135 I CB -0.262 37.703 38.000 -0.058 0.000 1.044 135 I HN 0.072 nan 8.210 nan 0.000 0.408 136 S N 0.267 115.957 115.700 -0.017 0.000 2.370 136 S HA -0.211 4.341 4.470 0.137 0.000 0.226 136 S C 2.052 176.648 174.600 -0.007 0.000 1.033 136 S CA 1.348 59.541 58.200 -0.012 0.000 1.011 136 S CB -0.339 62.856 63.200 -0.007 0.000 0.852 136 S HN 0.362 nan 8.310 nan 0.000 0.457 137 R N 0.499 120.998 120.500 -0.003 0.000 2.081 137 R HA -0.043 4.379 4.340 0.137 0.000 0.235 137 R C 2.519 178.818 176.300 -0.002 0.000 1.131 137 R CA 1.700 57.800 56.100 0.000 0.000 0.960 137 R CB -0.687 29.616 30.300 0.005 0.000 0.856 137 R HN 0.335 nan 8.270 nan 0.000 0.436 138 T N 1.389 115.940 114.554 -0.005 0.000 2.777 138 T HA -0.070 4.362 4.350 0.137 0.000 0.266 138 T C 1.816 176.510 174.700 -0.010 0.000 1.040 138 T CA 0.993 63.089 62.100 -0.007 0.000 1.141 138 T CB -0.100 68.762 68.868 -0.010 0.000 0.868 138 T HN 0.125 nan 8.240 nan 0.000 0.444 139 L N 0.248 121.463 121.223 -0.012 0.000 2.093 139 L HA -0.005 4.417 4.340 0.137 0.000 0.208 139 L C 0.804 177.668 176.870 -0.009 0.000 1.085 139 L CA 0.859 55.691 54.840 -0.013 0.000 0.755 139 L CB -0.473 41.576 42.059 -0.016 0.000 0.904 139 L HN 0.251 nan 8.230 nan 0.000 0.435 140 D N 0.000 120.396 120.400 -0.007 0.000 6.856 140 D HA 0.000 4.722 4.640 0.137 0.000 0.175 140 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 140 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 140 D HN 0.000 nan 8.370 nan 0.000 0.683