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 2dy3_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNLLTTKIDL DAIAHNTRVL KQMAGPAKLM AVVKANAYNH GVEKVAPVIA DATA SEQUENCE AHGADAFGVA TLAEAMQLRD IGISQEVLCW IWTPEQDFRA AIDRNIDLAV DATA SEQUENCE ISPAHAKALI ETDAEHIRVS IKIDSGLHRS GVDEQEWEGV FSALAAAPHI DATA SEQUENCE EVTGMFTHLA CAXXXXXPET DRQIIAFRRA LALARKHGLE CPVNHVCNSP DATA SEQUENCE AFLTRSDLHM EMVRPGLAFY GLEPVAGLEH GLKPAMTWEA KVSVVKQIXX DATA SEQUENCE XXXXXXXXXX XXXXRGFVAV VPAGYADGMP RHAQGKFSVT IDGLDYPQVG DATA SEQUENCE RVCMDQFVIS LGDNPHGVEA GAKAVIFGEN GHDATDFAER LDTINYEVVC DATA SEQUENCE RPTGRTVRAY V 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 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 N N 4.991 123.680 118.700 -0.019 0.000 2.430 2 N HA 0.469 5.209 4.740 0.000 0.000 0.292 2 N C 0.602 176.093 175.510 -0.031 0.000 1.051 2 N CA -0.403 52.635 53.050 -0.021 0.000 0.917 2 N CB 2.023 40.501 38.487 -0.015 0.000 1.164 2 N HN 0.716 nan 8.380 nan 0.000 0.484 3 L N 0.619 121.821 121.223 -0.036 0.000 2.418 3 L HA 0.142 4.482 4.340 0.000 0.000 0.218 3 L C 0.246 177.077 176.870 -0.064 0.000 1.125 3 L CA 0.633 55.440 54.840 -0.054 0.000 0.835 3 L CB 0.048 42.071 42.059 -0.060 0.000 0.953 3 L HN 0.298 nan 8.230 nan 0.000 0.454 4 L N 0.292 121.493 121.223 -0.036 0.000 2.439 4 L HA 0.527 4.867 4.340 0.000 0.000 0.270 4 L C -0.371 176.519 176.870 0.034 0.000 0.972 4 L CA 0.050 54.877 54.840 -0.021 0.000 0.836 4 L CB 1.797 43.862 42.059 0.011 0.000 1.255 4 L HN 0.050 nan 8.230 nan 0.000 0.404 5 T N -0.112 114.470 114.554 0.046 0.000 2.816 5 T HA 0.800 5.150 4.350 0.000 0.000 0.299 5 T C -0.631 174.137 174.700 0.113 0.000 1.230 5 T CA -0.179 61.955 62.100 0.057 0.000 1.007 5 T CB 1.762 70.622 68.868 -0.014 0.000 1.289 5 T HN 0.670 nan 8.240 nan 0.000 0.508 6 T N -0.202 114.358 114.554 0.010 0.000 2.812 6 T HA 0.618 4.968 4.350 0.000 0.000 0.282 6 T C -0.707 173.921 174.700 -0.120 0.000 0.990 6 T CA -0.978 61.086 62.100 -0.060 0.000 0.960 6 T CB 1.101 69.863 68.868 -0.178 0.000 0.948 6 T HN 0.726 nan 8.240 nan 0.000 0.438 7 K N 3.067 123.411 120.400 -0.094 0.000 2.248 7 K HA 0.413 4.733 4.320 0.000 0.000 0.281 7 K C -0.481 176.090 176.600 -0.047 0.000 1.054 7 K CA -0.838 55.404 56.287 -0.076 0.000 0.903 7 K CB 0.765 33.245 32.500 -0.034 0.000 1.077 7 K HN 0.522 nan 8.250 nan 0.000 0.474 8 I N 3.112 123.651 120.570 -0.052 0.000 2.328 8 I HA 0.066 4.236 4.170 0.000 0.000 0.287 8 I C -0.045 176.177 176.117 0.175 0.000 1.012 8 I CA -0.804 60.550 61.300 0.089 0.000 1.195 8 I CB 0.915 38.983 38.000 0.113 0.000 1.350 8 I HN 0.539 nan 8.210 nan 0.000 0.464 9 D N 6.944 127.448 120.400 0.173 0.000 2.374 9 D HA 0.165 4.805 4.640 0.000 0.000 0.240 9 D C 1.098 177.498 176.300 0.166 0.000 1.229 9 D CA -0.082 54.006 54.000 0.147 0.000 0.895 9 D CB 0.893 41.759 40.800 0.111 0.000 1.046 9 D HN 0.430 nan 8.370 nan 0.000 0.498 10 L N 2.668 123.992 121.223 0.168 0.000 2.141 10 L HA -0.108 4.232 4.340 0.000 0.000 0.209 10 L C 1.671 178.588 176.870 0.078 0.000 1.094 10 L CA 0.673 55.596 54.840 0.138 0.000 0.763 10 L CB -0.078 42.054 42.059 0.122 0.000 0.908 10 L HN 0.341 nan 8.230 nan 0.000 0.437 11 D N 0.463 120.901 120.400 0.063 0.000 2.144 11 D HA -0.158 4.482 4.640 0.000 0.000 0.199 11 D C 2.227 178.545 176.300 0.030 0.000 0.984 11 D CA 1.476 55.492 54.000 0.026 0.000 0.834 11 D CB 0.103 40.920 40.800 0.028 0.000 0.955 11 D HN 0.317 nan 8.370 nan 0.000 0.465 12 A N 0.862 123.717 122.820 0.058 0.000 1.933 12 A HA -0.136 4.184 4.320 0.000 0.000 0.218 12 A C 2.366 180.005 177.584 0.092 0.000 1.175 12 A CA 0.798 52.882 52.037 0.079 0.000 0.628 12 A CB -0.615 18.438 19.000 0.089 0.000 0.814 12 A HN 0.184 nan 8.150 nan 0.000 0.444 13 I N -0.429 120.183 120.570 0.070 0.000 2.252 13 I HA -0.260 3.910 4.170 0.000 0.000 0.245 13 I C 2.986 179.092 176.117 -0.019 0.000 1.102 13 I CA 0.989 62.314 61.300 0.042 0.000 1.385 13 I CB -0.376 37.670 38.000 0.078 0.000 1.064 13 I HN 0.369 nan 8.210 nan 0.000 0.414 14 A N 0.324 123.079 122.820 -0.108 0.000 1.877 14 A HA -0.317 4.003 4.320 0.000 0.000 0.216 14 A C 2.183 179.601 177.584 -0.275 0.000 1.186 14 A CA 2.230 54.021 52.037 -0.410 0.000 0.620 14 A CB -1.049 17.488 19.000 -0.772 0.000 0.822 14 A HN 0.558 nan 8.150 nan 0.000 0.443 15 H N 0.354 119.306 119.070 -0.196 0.000 2.290 15 H HA -0.148 4.408 4.556 0.000 0.000 0.298 15 H C 1.884 177.146 175.328 -0.110 0.000 1.087 15 H CA 2.370 58.346 56.048 -0.120 0.000 1.291 15 H CB -0.535 29.185 29.762 -0.070 0.000 1.369 15 H HN 0.638 nan 8.280 nan 0.000 0.492 16 N N -1.044 117.562 118.700 -0.157 0.000 2.104 16 N HA -0.163 4.577 4.740 0.000 0.000 0.190 16 N C 1.627 176.926 175.510 -0.352 0.000 1.024 16 N CA 1.640 54.537 53.050 -0.255 0.000 0.853 16 N CB -0.102 38.292 38.487 -0.155 0.000 1.008 16 N HN 0.369 nan 8.380 nan 0.000 0.424 17 T N 0.820 115.249 114.554 -0.209 0.000 2.746 17 T HA -0.081 4.269 4.350 0.000 0.000 0.267 17 T C 1.820 176.435 174.700 -0.140 0.000 1.039 17 T CA 1.036 63.066 62.100 -0.116 0.000 1.142 17 T CB -0.106 68.832 68.868 0.118 0.000 0.866 17 T HN 0.241 nan 8.240 nan 0.000 0.444 18 R N 0.317 120.728 120.500 -0.147 0.000 2.081 18 R HA -0.018 4.322 4.340 0.000 0.000 0.235 18 R C 2.511 178.708 176.300 -0.172 0.000 1.131 18 R CA 0.943 56.975 56.100 -0.113 0.000 0.960 18 R CB -0.668 29.575 30.300 -0.095 0.000 0.856 18 R HN 0.224 nan 8.270 nan 0.000 0.436 19 V N 1.445 121.182 119.914 -0.295 0.000 2.490 19 V HA -0.200 3.920 4.120 0.000 0.000 0.250 19 V C 2.184 178.174 176.094 -0.173 0.000 1.061 19 V CA 1.553 63.700 62.300 -0.255 0.000 1.064 19 V CB -0.342 31.276 31.823 -0.342 0.000 0.670 19 V HN 0.296 nan 8.190 nan 0.000 0.461 20 L N -0.580 120.505 121.223 -0.230 0.000 2.131 20 L HA -0.087 4.253 4.340 0.000 0.000 0.206 20 L C 2.540 179.374 176.870 -0.060 0.000 1.087 20 L CA 1.086 55.832 54.840 -0.157 0.000 0.767 20 L CB -0.505 41.253 42.059 -0.502 0.000 0.917 20 L HN 0.246 nan 8.230 nan 0.000 0.441 21 K N 0.582 120.924 120.400 -0.097 0.000 2.026 21 K HA -0.234 4.086 4.320 0.000 0.000 0.208 21 K C 2.141 178.732 176.600 -0.015 0.000 1.048 21 K CA 1.469 57.727 56.287 -0.049 0.000 0.929 21 K CB -0.180 32.298 32.500 -0.035 0.000 0.713 21 K HN 0.023 nan 8.250 nan 0.000 0.439 22 Q N 0.143 119.928 119.800 -0.024 0.000 2.084 22 Q HA -0.046 4.294 4.340 0.000 0.000 0.202 22 Q C 1.910 177.918 176.000 0.015 0.000 0.978 22 Q CA 2.060 57.858 55.803 -0.009 0.000 0.844 22 Q CB -0.140 28.583 28.738 -0.026 0.000 0.898 22 Q HN 0.413 nan 8.270 nan 0.000 0.426 23 M N -0.920 118.693 119.600 0.021 0.000 2.296 23 M HA -0.076 4.404 4.480 0.000 0.000 0.265 23 M C 1.968 178.353 176.300 0.141 0.000 1.064 23 M CA 1.244 56.560 55.300 0.025 0.000 1.109 23 M CB -0.181 32.360 32.600 -0.100 0.000 1.396 23 M HN 0.324 nan 8.290 nan 0.000 0.430 24 A N 0.229 123.167 122.820 0.197 0.000 1.968 24 A HA 0.292 4.612 4.320 0.000 0.000 0.217 24 A C 1.708 179.347 177.584 0.092 0.000 1.169 24 A CA 1.273 53.385 52.037 0.125 0.000 0.638 24 A CB -0.896 18.084 19.000 -0.034 0.000 0.812 24 A HN 0.566 nan 8.150 nan 0.000 0.446 25 G N -0.107 108.736 108.800 0.072 0.000 2.561 25 G HA2 -0.331 3.629 3.960 0.000 0.000 0.289 25 G HA3 -0.331 3.629 3.960 0.000 0.000 0.289 25 G C -0.509 174.417 174.900 0.042 0.000 1.169 25 G CA 0.489 45.627 45.100 0.063 0.000 0.980 25 G HN 0.519 nan 8.290 nan 0.000 0.550 26 P HA 0.335 nan 4.420 nan 0.000 0.229 26 P C 0.936 178.252 177.300 0.026 0.000 1.160 26 P CA 1.608 64.728 63.100 0.035 0.000 0.777 26 P CB -0.238 31.487 31.700 0.042 0.000 0.814 27 A N 1.126 123.968 122.820 0.037 0.000 2.407 27 A HA 0.193 4.513 4.320 0.000 0.000 0.248 27 A C 0.389 177.943 177.584 -0.050 0.000 1.082 27 A CA -0.229 51.813 52.037 0.008 0.000 0.785 27 A CB 0.010 19.018 19.000 0.014 0.000 1.020 27 A HN 0.063 nan 8.150 nan 0.000 0.489 28 K N 0.730 121.091 120.400 -0.066 0.000 2.258 28 K HA 0.321 4.641 4.320 0.000 0.000 0.264 28 K C -0.702 175.794 176.600 -0.172 0.000 1.007 28 K CA -0.095 56.129 56.287 -0.104 0.000 0.941 28 K CB 0.740 33.182 32.500 -0.096 0.000 0.966 28 K HN 0.584 nan 8.250 nan 0.000 0.480 29 L N 4.318 125.429 121.223 -0.186 0.000 2.277 29 L HA 0.316 4.656 4.340 0.000 0.000 0.284 29 L C -0.822 175.886 176.870 -0.270 0.000 1.028 29 L CA -0.462 54.242 54.840 -0.227 0.000 0.835 29 L CB 0.931 42.895 42.059 -0.158 0.000 1.215 29 L HN 0.658 nan 8.230 nan 0.000 0.425 30 M N 4.886 124.306 119.600 -0.300 0.000 2.113 30 M HA 0.459 4.939 4.480 0.000 0.000 0.352 30 M C -0.357 175.742 176.300 -0.335 0.000 1.170 30 M CA -0.373 54.718 55.300 -0.347 0.000 1.053 30 M CB 1.335 33.735 32.600 -0.333 0.000 1.601 30 M HN 0.647 nan 8.290 nan 0.000 0.459 31 A N 5.504 127.977 122.820 -0.579 0.000 2.269 31 A HA 0.521 4.841 4.320 0.000 0.000 0.302 31 A C -0.554 176.835 177.584 -0.325 0.000 1.266 31 A CA -0.619 50.948 52.037 -0.782 0.000 0.894 31 A CB 0.273 18.509 19.000 -1.272 0.000 1.147 31 A HN 0.690 nan 8.150 nan 0.000 0.537 32 V N 4.472 124.280 119.914 -0.176 0.000 2.387 32 V HA 0.195 4.315 4.120 0.000 0.000 0.260 32 V C 0.842 177.011 176.094 0.125 0.000 1.054 32 V CA 0.387 62.757 62.300 0.116 0.000 0.967 32 V CB 0.821 32.818 31.823 0.290 0.000 1.036 32 V HN 0.959 nan 8.190 nan 0.000 0.481 33 V N 2.865 122.892 119.914 0.189 0.000 2.915 33 V HA 0.324 4.444 4.120 0.000 0.000 0.364 33 V C 0.712 176.949 176.094 0.238 0.000 1.354 33 V CA -0.707 61.731 62.300 0.230 0.000 1.213 33 V CB -0.417 31.485 31.823 0.133 0.000 1.268 33 V HN 0.819 nan 8.190 nan 0.000 0.557 34 K N 0.921 121.495 120.400 0.289 0.000 2.156 34 K HA 0.572 4.892 4.320 0.000 0.000 0.242 34 K C 0.799 177.506 176.600 0.178 0.000 1.033 34 K CA 0.339 56.724 56.287 0.164 0.000 0.878 34 K CB 0.398 32.990 32.500 0.153 0.000 1.057 34 K HN 1.317 nan 8.250 nan 0.000 0.505 35 A N 1.074 123.933 122.820 0.065 0.000 2.822 35 A HA -0.248 4.072 4.320 0.000 0.000 0.287 35 A C 0.376 177.994 177.584 0.057 0.000 1.479 35 A CA 1.207 53.259 52.037 0.026 0.000 0.779 35 A CB -2.471 16.496 19.000 -0.054 0.000 1.022 35 A HN 1.083 nan 8.150 nan 0.000 0.532 36 N N -2.633 116.106 118.700 0.065 0.000 2.727 36 N HA 0.075 4.815 4.740 0.000 0.000 0.251 36 N C 0.400 175.987 175.510 0.129 0.000 1.040 36 N CA 2.362 55.455 53.050 0.072 0.000 0.712 36 N CB -1.676 36.838 38.487 0.046 0.000 0.912 36 N HN 2.389 nan 8.380 nan 0.000 0.545 37 A N 0.445 123.377 122.820 0.187 0.000 2.739 37 A HA -0.202 4.118 4.320 0.000 0.000 0.296 37 A C 0.618 178.274 177.584 0.119 0.000 1.488 37 A CA 1.187 53.376 52.037 0.254 0.000 0.746 37 A CB -2.410 16.747 19.000 0.261 0.000 1.047 37 A HN 1.392 nan 8.150 nan 0.000 0.477 38 Y N -1.574 118.646 120.300 -0.134 0.000 3.305 38 Y HA -0.273 4.277 4.550 0.000 0.000 0.212 38 Y C 1.040 176.905 175.900 -0.057 0.000 1.248 38 Y CA 1.742 59.727 58.100 -0.192 0.000 1.359 38 Y CB -2.317 35.777 38.460 -0.609 0.000 1.407 38 Y HN 1.210 nan 8.280 nan 0.000 0.572 39 N N -1.756 116.992 118.700 0.079 0.000 2.909 39 N HA -0.290 4.450 4.740 0.000 0.000 0.242 39 N C 0.587 176.071 175.510 -0.045 0.000 0.975 39 N CA 0.991 54.033 53.050 -0.014 0.000 0.921 39 N CB -0.815 37.612 38.487 -0.101 0.000 1.112 39 N HN 0.693 nan 8.380 nan 0.000 0.581 40 H N -0.121 118.933 119.070 -0.026 0.000 2.539 40 H HA 0.326 4.882 4.556 0.000 0.000 0.267 40 H C 1.203 176.625 175.328 0.155 0.000 0.982 40 H CA 1.441 57.521 56.048 0.054 0.000 1.146 40 H CB 0.549 30.376 29.762 0.109 0.000 1.382 40 H HN 0.464 nan 8.280 nan 0.000 0.577 41 G N 0.527 109.464 108.800 0.229 0.000 2.894 41 G HA2 -0.222 3.738 3.960 0.000 0.000 0.263 41 G HA3 -0.222 3.738 3.960 0.000 0.000 0.263 41 G C 0.791 175.809 174.900 0.197 0.000 1.013 41 G CA 0.252 45.499 45.100 0.245 0.000 1.226 41 G HN 0.319 nan 8.290 nan 0.000 0.563 42 V N 1.551 121.535 119.914 0.117 0.000 2.568 42 V HA -0.109 4.011 4.120 0.000 0.000 0.253 42 V C 2.456 178.540 176.094 -0.017 0.000 1.072 42 V CA 3.166 65.495 62.300 0.049 0.000 1.084 42 V CB 0.099 31.928 31.823 0.009 0.000 0.676 42 V HN 0.882 nan 8.190 nan 0.000 0.469 43 E N -0.820 119.376 120.200 -0.008 0.000 2.204 43 E HA -0.217 4.133 4.350 0.000 0.000 0.195 43 E C 2.039 178.576 176.600 -0.105 0.000 0.990 43 E CA 1.148 57.515 56.400 -0.054 0.000 0.821 43 E CB 0.102 29.786 29.700 -0.027 0.000 0.750 43 E HN 0.439 nan 8.360 nan 0.000 0.477 44 K N -0.494 119.829 120.400 -0.129 0.000 2.287 44 K HA 0.077 4.397 4.320 0.000 0.000 0.199 44 K C 2.070 178.612 176.600 -0.098 0.000 1.061 44 K CA 0.418 56.554 56.287 -0.250 0.000 0.976 44 K CB 0.016 32.066 32.500 -0.749 0.000 0.898 44 K HN 0.042 nan 8.250 nan 0.000 0.492 45 V N 2.100 122.024 119.914 0.017 0.000 2.270 45 V HA -0.206 3.914 4.120 0.000 0.000 0.245 45 V C 2.477 178.592 176.094 0.035 0.000 1.043 45 V CA 2.122 64.473 62.300 0.084 0.000 1.014 45 V CB -0.823 31.116 31.823 0.193 0.000 0.645 45 V HN 0.240 nan 8.190 nan 0.000 0.447 46 A N 0.548 123.341 122.820 -0.045 0.000 1.917 46 A HA -0.173 4.147 4.320 0.000 0.000 0.219 46 A C 0.542 178.072 177.584 -0.091 0.000 1.182 46 A CA 2.378 54.309 52.037 -0.177 0.000 0.633 46 A CB -1.950 16.771 19.000 -0.465 0.000 0.819 46 A HN 0.544 nan 8.150 nan 0.000 0.448 47 P HA -0.068 nan 4.420 nan 0.000 0.217 47 P C 1.589 178.924 177.300 0.059 0.000 1.150 47 P CA 1.066 64.151 63.100 -0.025 0.000 0.832 47 P CB -0.058 31.610 31.700 -0.054 0.000 0.787 48 V N -0.355 119.606 119.914 0.080 0.000 2.358 48 V HA -0.206 3.914 4.120 0.000 0.000 0.246 48 V C 2.304 178.553 176.094 0.258 0.000 1.047 48 V CA 1.548 63.949 62.300 0.168 0.000 1.035 48 V CB -0.999 30.900 31.823 0.126 0.000 0.658 48 V HN 0.061 nan 8.190 nan 0.000 0.452 49 I N 0.389 121.080 120.570 0.201 0.000 2.286 49 I HA -0.229 3.941 4.170 0.000 0.000 0.248 49 I C 2.615 178.871 176.117 0.232 0.000 1.115 49 I CA 1.381 62.811 61.300 0.216 0.000 1.392 49 I CB -0.517 37.571 38.000 0.147 0.000 1.065 49 I HN 0.303 nan 8.210 nan 0.000 0.418 50 A N 0.757 123.758 122.820 0.302 0.000 1.898 50 A HA -0.080 4.240 4.320 0.000 0.000 0.216 50 A C 2.447 180.085 177.584 0.090 0.000 1.181 50 A CA 1.560 53.745 52.037 0.247 0.000 0.620 50 A CB -0.693 18.465 19.000 0.262 0.000 0.819 50 A HN 0.408 nan 8.150 nan 0.000 0.442 51 A N -1.537 121.317 122.820 0.056 0.000 2.216 51 A HA -0.001 4.319 4.320 0.000 0.000 0.214 51 A C 1.216 178.600 177.584 -0.334 0.000 1.160 51 A CA 1.333 53.302 52.037 -0.113 0.000 0.725 51 A CB -0.652 18.272 19.000 -0.128 0.000 0.784 51 A HN 0.667 nan 8.150 nan 0.000 0.472 52 H N -2.427 116.663 119.070 0.033 0.000 2.567 52 H HA 0.411 4.967 4.556 0.000 0.000 0.267 52 H C 1.242 176.572 175.328 0.004 0.000 1.148 52 H CA 0.470 56.530 56.048 0.021 0.000 1.031 52 H CB 0.701 30.480 29.762 0.030 0.000 1.691 52 H HN 0.449 nan 8.280 nan 0.000 0.588 53 G N -0.030 108.792 108.800 0.037 0.000 2.380 53 G HA2 -0.187 3.773 3.960 0.000 0.000 0.197 53 G HA3 -0.187 3.773 3.960 0.000 0.000 0.197 53 G C 0.604 175.476 174.900 -0.046 0.000 1.001 53 G CA -0.353 44.748 45.100 0.001 0.000 0.668 53 G HN 0.579 nan 8.290 nan 0.000 0.483 54 A N 0.872 123.648 122.820 -0.073 0.000 2.566 54 A HA 0.428 4.748 4.320 0.000 0.000 0.245 54 A C 1.114 178.546 177.584 -0.253 0.000 1.056 54 A CA 1.261 53.148 52.037 -0.250 0.000 0.757 54 A CB 0.143 18.810 19.000 -0.556 0.000 0.979 54 A HN 0.295 nan 8.150 nan 0.000 0.508 55 D N 0.883 121.129 120.400 -0.256 0.000 2.327 55 D HA 0.346 4.986 4.640 0.000 0.000 0.205 55 D C 0.697 176.869 176.300 -0.215 0.000 0.989 55 D CA 1.578 55.467 54.000 -0.185 0.000 0.873 55 D CB 0.414 41.126 40.800 -0.146 0.000 0.955 55 D HN 0.776 nan 8.370 nan 0.000 0.515 56 A N -0.295 122.300 122.820 -0.376 0.000 2.540 56 A HA 0.600 4.920 4.320 0.000 0.000 0.291 56 A C -1.916 175.302 177.584 -0.612 0.000 1.083 56 A CA -0.684 51.162 52.037 -0.318 0.000 0.650 56 A CB 0.803 19.686 19.000 -0.194 0.000 1.292 56 A HN -0.037 nan 8.150 nan 0.000 0.435 57 F N -0.543 119.335 119.950 -0.120 0.000 2.576 57 F HA 0.671 5.198 4.527 0.000 0.000 0.313 57 F C 0.719 176.465 175.800 -0.089 0.000 1.078 57 F CA -0.084 57.838 58.000 -0.130 0.000 0.921 57 F CB 2.870 41.792 39.000 -0.130 0.000 1.232 57 F HN 0.874 nan 8.300 nan 0.000 0.459 58 G N 1.305 110.189 108.800 0.140 0.000 2.530 58 G HA2 0.668 4.628 3.960 0.000 0.000 0.316 58 G HA3 0.668 4.628 3.960 0.000 0.000 0.316 58 G C -1.524 173.321 174.900 -0.092 0.000 1.298 58 G CA -0.848 44.336 45.100 0.140 0.000 0.948 58 G HN 0.754 nan 8.290 nan 0.000 0.486 59 V N -0.706 118.837 119.914 -0.619 0.000 3.160 59 V HA 0.895 5.015 4.120 0.000 0.000 0.310 59 V C 0.846 176.187 176.094 -1.255 0.000 1.181 59 V CA -0.174 61.762 62.300 -0.605 0.000 1.047 59 V CB 1.242 32.883 31.823 -0.304 0.000 1.068 59 V HN 1.037 nan 8.190 nan 0.000 0.441 60 A N 0.947 123.335 122.820 -0.719 0.000 1.850 60 A HA 0.333 4.653 4.320 0.000 0.000 0.212 60 A C 1.380 178.734 177.584 -0.384 0.000 1.208 60 A CA 1.497 53.126 52.037 -0.680 0.000 0.609 60 A CB -0.698 18.210 19.000 -0.153 0.000 0.860 60 A HN 1.510 nan 8.150 nan 0.000 0.448 61 T N -3.757 110.678 114.554 -0.198 0.000 2.936 61 T HA 0.497 4.847 4.350 0.000 0.000 0.282 61 T C 0.876 175.534 174.700 -0.071 0.000 1.003 61 T CA -0.617 61.443 62.100 -0.066 0.000 1.005 61 T CB 0.874 69.735 68.868 -0.012 0.000 1.097 61 T HN -0.075 nan 8.240 nan 0.000 0.532 62 L N 1.417 122.639 121.223 -0.002 0.000 2.012 62 L HA 0.080 4.420 4.340 0.000 0.000 0.210 62 L C 3.013 179.857 176.870 -0.042 0.000 1.073 62 L CA 2.334 57.157 54.840 -0.029 0.000 0.748 62 L CB -1.833 40.240 42.059 0.024 0.000 0.891 62 L HN 0.993 nan 8.230 nan 0.000 0.431 63 A N -1.026 121.781 122.820 -0.021 0.000 1.933 63 A HA -0.217 4.103 4.320 0.000 0.000 0.218 63 A C 2.204 179.760 177.584 -0.048 0.000 1.175 63 A CA 1.690 53.710 52.037 -0.027 0.000 0.628 63 A CB -0.445 18.549 19.000 -0.010 0.000 0.814 63 A HN 0.537 nan 8.150 nan 0.000 0.444 64 E N -0.291 119.871 120.200 -0.063 0.000 2.072 64 E HA -0.052 4.298 4.350 0.000 0.000 0.191 64 E C 2.340 178.880 176.600 -0.101 0.000 0.985 64 E CA 0.827 57.180 56.400 -0.079 0.000 0.801 64 E CB -0.283 29.361 29.700 -0.093 0.000 0.750 64 E HN 0.613 nan 8.360 nan 0.000 0.452 65 A N 1.209 123.959 122.820 -0.116 0.000 1.902 65 A HA -0.188 4.132 4.320 0.000 0.000 0.217 65 A C 2.165 179.691 177.584 -0.096 0.000 1.181 65 A CA 1.390 53.356 52.037 -0.117 0.000 0.623 65 A CB -0.457 18.468 19.000 -0.125 0.000 0.818 65 A HN 0.138 nan 8.150 nan 0.000 0.443 66 M N -1.101 118.451 119.600 -0.080 0.000 2.229 66 M HA -0.190 4.290 4.480 0.000 0.000 0.264 66 M C 2.443 178.702 176.300 -0.070 0.000 1.063 66 M CA 1.780 57.039 55.300 -0.068 0.000 1.114 66 M CB -0.252 32.315 32.600 -0.054 0.000 1.387 66 M HN 0.668 nan 8.290 nan 0.000 0.420 67 Q N 0.937 120.693 119.800 -0.073 0.000 2.167 67 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 67 Q C 1.901 177.840 176.000 -0.101 0.000 0.970 67 Q CA 1.142 56.901 55.803 -0.073 0.000 0.855 67 Q CB 0.004 28.704 28.738 -0.063 0.000 0.911 67 Q HN 0.536 nan 8.270 nan 0.000 0.438 68 L N 0.113 121.259 121.223 -0.129 0.000 2.046 68 L HA -0.179 4.161 4.340 0.000 0.000 0.208 68 L C 2.703 179.481 176.870 -0.153 0.000 1.077 68 L CA 0.938 55.666 54.840 -0.187 0.000 0.747 68 L CB -0.425 41.495 42.059 -0.232 0.000 0.896 68 L HN 0.186 nan 8.230 nan 0.000 0.432 69 R N 0.066 120.501 120.500 -0.109 0.000 2.096 69 R HA -0.136 4.204 4.340 0.000 0.000 0.235 69 R C 1.790 178.045 176.300 -0.074 0.000 1.127 69 R CA 1.187 57.238 56.100 -0.082 0.000 0.968 69 R CB -0.710 29.552 30.300 -0.063 0.000 0.861 69 R HN 0.377 nan 8.270 nan 0.000 0.440 70 D N 0.946 121.302 120.400 -0.073 0.000 2.123 70 D HA -0.144 4.496 4.640 0.000 0.000 0.196 70 D C 1.828 178.089 176.300 -0.066 0.000 0.992 70 D CA 1.239 55.202 54.000 -0.061 0.000 0.833 70 D CB -0.210 40.557 40.800 -0.055 0.000 0.954 70 D HN 0.407 nan 8.370 nan 0.000 0.455 71 I N -3.655 116.864 120.570 -0.085 0.000 3.291 71 I HA 0.191 4.361 4.170 0.000 0.000 0.279 71 I C 1.277 177.343 176.117 -0.086 0.000 1.294 71 I CA 0.912 62.160 61.300 -0.087 0.000 1.428 71 I CB -0.088 37.846 38.000 -0.109 0.000 1.070 71 I HN 0.072 nan 8.210 nan 0.000 0.478 72 G N 1.621 110.371 108.800 -0.083 0.000 2.168 72 G HA2 -0.149 3.811 3.960 0.000 0.000 0.197 72 G HA3 -0.149 3.811 3.960 0.000 0.000 0.197 72 G C 0.045 174.901 174.900 -0.074 0.000 0.997 72 G CA -0.248 44.810 45.100 -0.069 0.000 0.658 72 G HN 0.257 nan 8.290 nan 0.000 0.513 73 I N 2.688 123.189 120.570 -0.114 0.000 2.662 73 I HA 0.170 4.340 4.170 0.000 0.000 0.285 73 I C 1.703 177.793 176.117 -0.045 0.000 1.161 73 I CA 1.383 62.613 61.300 -0.116 0.000 1.415 73 I CB 0.869 38.706 38.000 -0.272 0.000 1.385 73 I HN 0.398 nan 8.210 nan 0.000 0.552 74 S N 4.523 120.224 115.700 0.001 0.000 2.539 74 S HA 0.161 4.631 4.470 0.000 0.000 0.221 74 S C 0.623 175.244 174.600 0.036 0.000 0.987 74 S CA -0.556 57.649 58.200 0.009 0.000 0.929 74 S CB 0.287 63.487 63.200 0.000 0.000 0.832 74 S HN 0.621 nan 8.310 nan 0.000 0.492 75 Q N 2.387 122.242 119.800 0.092 0.000 2.471 75 Q HA 0.337 4.677 4.340 0.000 0.000 0.223 75 Q C 0.038 176.090 176.000 0.087 0.000 1.045 75 Q CA -0.119 55.745 55.803 0.101 0.000 0.956 75 Q CB 0.234 29.074 28.738 0.171 0.000 1.249 75 Q HN 0.547 nan 8.270 nan 0.000 0.549 76 E N 0.031 120.256 120.200 0.041 0.000 2.452 76 E HA 0.128 4.478 4.350 0.000 0.000 0.261 76 E C -1.205 175.428 176.600 0.054 0.000 0.987 76 E CA -0.052 56.364 56.400 0.026 0.000 0.926 76 E CB 0.442 30.138 29.700 -0.008 0.000 0.934 76 E HN 0.265 nan 8.360 nan 0.000 0.452 77 V N 5.954 125.892 119.914 0.040 0.000 2.531 77 V HA 0.326 4.446 4.120 0.000 0.000 0.301 77 V C -0.724 175.372 176.094 0.003 0.000 1.034 77 V CA -0.869 61.454 62.300 0.039 0.000 0.865 77 V CB 1.538 33.367 31.823 0.011 0.000 0.995 77 V HN 0.586 nan 8.190 nan 0.000 0.424 78 L N 5.675 126.897 121.223 -0.001 0.000 2.346 78 L HA 0.831 5.171 4.340 0.000 0.000 0.276 78 L C -0.554 176.250 176.870 -0.111 0.000 1.006 78 L CA -0.043 54.804 54.840 0.012 0.000 0.817 78 L CB 1.482 43.596 42.059 0.091 0.000 1.272 78 L HN 0.885 nan 8.230 nan 0.000 0.421 79 C N 5.045 124.295 119.300 -0.085 0.000 2.408 79 C HA 0.691 5.151 4.460 0.000 0.000 0.321 79 C C 0.015 175.055 174.990 0.084 0.000 1.245 79 C CA -0.572 58.310 59.018 -0.226 0.000 1.523 79 C CB 0.527 28.166 27.740 -0.168 0.000 2.178 79 C HN 1.030 nan 8.230 nan 0.000 0.488 80 W N 4.141 125.574 121.300 0.222 0.000 2.714 80 W HA 0.606 5.266 4.660 0.000 0.000 0.353 80 W C -0.426 176.238 176.519 0.243 0.000 0.999 80 W CA -0.878 56.644 57.345 0.295 0.000 1.629 80 W CB -0.386 29.250 29.460 0.293 0.000 1.106 80 W HN 0.382 nan 8.180 nan 0.000 0.545 81 I N 3.851 124.584 120.570 0.271 0.000 2.495 81 I HA 0.341 4.511 4.170 0.000 0.000 0.277 81 I C -0.927 175.373 176.117 0.306 0.000 1.045 81 I CA -0.634 60.798 61.300 0.219 0.000 1.135 81 I CB 0.364 38.456 38.000 0.154 0.000 1.241 81 I HN 0.117 nan 8.210 nan 0.000 0.469 82 W N 4.371 125.736 121.300 0.109 0.000 3.005 82 W HA 0.675 5.335 4.660 0.000 0.000 0.343 82 W C -1.509 175.181 176.519 0.285 0.000 1.243 82 W CA -1.000 56.435 57.345 0.150 0.000 1.186 82 W CB 0.974 30.517 29.460 0.138 0.000 1.453 82 W HN 0.340 nan 8.180 nan 0.000 0.575 83 T N -2.755 112.003 114.554 0.340 0.000 2.906 83 T HA 0.460 4.810 4.350 0.000 0.000 0.295 83 T C -2.442 172.376 174.700 0.197 0.000 1.061 83 T CA -1.817 60.298 62.100 0.025 0.000 1.000 83 T CB 2.844 71.726 68.868 0.023 0.000 1.103 83 T HN 0.078 nan 8.240 nan 0.000 0.486 84 P HA 0.011 nan 4.420 nan 0.000 0.228 84 P C 0.762 178.268 177.300 0.344 0.000 1.151 84 P CA 0.758 63.965 63.100 0.179 0.000 0.770 84 P CB 0.058 31.698 31.700 -0.100 0.000 0.786 85 E N -1.153 119.164 120.200 0.195 0.000 2.358 85 E HA -0.048 4.302 4.350 0.000 0.000 0.195 85 E C 0.814 177.527 176.600 0.188 0.000 1.010 85 E CA 0.587 57.082 56.400 0.158 0.000 0.856 85 E CB -0.369 29.383 29.700 0.086 0.000 0.795 85 E HN 0.475 nan 8.360 nan 0.000 0.504 86 Q N 0.306 120.274 119.800 0.280 0.000 2.237 86 Q HA 0.144 4.484 4.340 0.000 0.000 0.219 86 Q C -0.267 175.858 176.000 0.208 0.000 0.999 86 Q CA -0.519 55.425 55.803 0.235 0.000 0.959 86 Q CB 0.471 29.375 28.738 0.276 0.000 1.173 86 Q HN -0.097 nan 8.270 nan 0.000 0.527 87 D N 0.963 121.410 120.400 0.079 0.000 2.688 87 D HA 0.024 4.664 4.640 0.000 0.000 0.228 87 D C 0.437 176.684 176.300 -0.089 0.000 1.116 87 D CA -0.269 53.689 54.000 -0.070 0.000 1.023 87 D CB -0.374 40.388 40.800 -0.064 0.000 1.100 87 D HN 0.465 nan 8.370 nan 0.000 0.487 88 F N 0.742 120.682 119.950 -0.017 0.000 2.407 88 F HA 0.064 4.591 4.527 0.000 0.000 0.299 88 F C 1.991 177.690 175.800 -0.169 0.000 1.097 88 F CA -0.004 57.891 58.000 -0.176 0.000 1.422 88 F CB -0.418 38.357 39.000 -0.374 0.000 1.067 88 F HN 0.060 nan 8.300 nan 0.000 0.539 89 R N 1.976 122.073 120.500 -0.673 0.000 2.127 89 R HA -0.058 4.282 4.340 0.000 0.000 0.238 89 R C 2.103 178.294 176.300 -0.182 0.000 1.134 89 R CA 1.560 57.421 56.100 -0.397 0.000 0.975 89 R CB -1.242 28.790 30.300 -0.446 0.000 0.865 89 R HN 0.378 nan 8.270 nan 0.000 0.447 90 A N 0.012 122.732 122.820 -0.166 0.000 1.972 90 A HA -0.015 4.305 4.320 0.000 0.000 0.219 90 A C 2.332 179.870 177.584 -0.077 0.000 1.169 90 A CA 1.709 53.686 52.037 -0.099 0.000 0.635 90 A CB -0.868 18.083 19.000 -0.081 0.000 0.810 90 A HN 0.493 nan 8.150 nan 0.000 0.446 91 A N 0.003 122.774 122.820 -0.082 0.000 1.872 91 A HA 0.023 4.343 4.320 0.000 0.000 0.214 91 A C 2.074 179.621 177.584 -0.062 0.000 1.187 91 A CA 1.242 53.230 52.037 -0.081 0.000 0.614 91 A CB -0.564 18.363 19.000 -0.121 0.000 0.826 91 A HN 0.458 nan 8.150 nan 0.000 0.442 92 I N 0.396 120.937 120.570 -0.049 0.000 2.194 92 I HA -0.293 3.877 4.170 0.000 0.000 0.246 92 I C 1.611 177.725 176.117 -0.006 0.000 1.093 92 I CA 1.634 62.927 61.300 -0.011 0.000 1.355 92 I CB -0.558 37.458 38.000 0.027 0.000 1.046 92 I HN 0.269 nan 8.210 nan 0.000 0.413 93 D N 0.730 121.116 120.400 -0.023 0.000 2.263 93 D HA -0.127 4.513 4.640 0.000 0.000 0.208 93 D C 1.730 178.019 176.300 -0.018 0.000 0.971 93 D CA 0.979 54.968 54.000 -0.019 0.000 0.867 93 D CB -0.200 40.580 40.800 -0.033 0.000 0.929 93 D HN 0.342 nan 8.370 nan 0.000 0.492 94 R N 0.655 121.139 120.500 -0.027 0.000 2.480 94 R HA 0.058 4.398 4.340 0.000 0.000 0.277 94 R C 0.089 176.377 176.300 -0.021 0.000 1.008 94 R CA -0.247 55.837 56.100 -0.028 0.000 1.090 94 R CB -0.386 29.890 30.300 -0.040 0.000 1.234 94 R HN -0.001 nan 8.270 nan 0.000 0.549 95 N N 1.183 119.879 118.700 -0.007 0.000 2.740 95 N HA -0.192 4.548 4.740 0.000 0.000 0.248 95 N C -1.105 174.403 175.510 -0.002 0.000 1.062 95 N CA 0.443 53.497 53.050 0.007 0.000 0.704 95 N CB -1.256 37.234 38.487 0.005 0.000 0.968 95 N HN 0.335 nan 8.380 nan 0.000 0.547 96 I N 0.506 121.064 120.570 -0.020 0.000 2.336 96 I HA 0.211 4.381 4.170 0.000 0.000 0.292 96 I C 0.111 176.206 176.117 -0.035 0.000 0.991 96 I CA -0.871 60.406 61.300 -0.038 0.000 1.227 96 I CB 0.938 38.895 38.000 -0.073 0.000 1.366 96 I HN 0.091 nan 8.210 nan 0.000 0.466 97 D N 7.095 127.488 120.400 -0.013 0.000 2.389 97 D HA 0.395 5.035 4.640 0.000 0.000 0.247 97 D C -0.380 175.915 176.300 -0.008 0.000 1.128 97 D CA 0.230 54.236 54.000 0.010 0.000 0.884 97 D CB 1.013 41.839 40.800 0.044 0.000 1.194 97 D HN 0.248 nan 8.370 nan 0.000 0.441 98 L N 1.400 122.624 121.223 0.002 0.000 2.346 98 L HA 0.605 4.945 4.340 0.000 0.000 0.276 98 L C 0.209 177.245 176.870 0.276 0.000 1.006 98 L CA -1.178 53.670 54.840 0.013 0.000 0.817 98 L CB 1.756 43.648 42.059 -0.278 0.000 1.272 98 L HN 0.353 nan 8.230 nan 0.000 0.421 99 A N 2.986 126.105 122.820 0.497 0.000 2.354 99 A HA 0.544 4.864 4.320 0.000 0.000 0.269 99 A C -0.226 177.634 177.584 0.460 0.000 1.109 99 A CA -0.387 51.973 52.037 0.539 0.000 0.800 99 A CB 0.695 20.115 19.000 0.700 0.000 1.045 99 A HN 0.436 nan 8.150 nan 0.000 0.489 100 V N 4.480 124.573 119.914 0.299 0.000 2.353 100 V HA 0.149 4.269 4.120 0.000 0.000 0.264 100 V C 1.088 177.185 176.094 0.005 0.000 1.049 100 V CA 0.389 62.786 62.300 0.162 0.000 0.896 100 V CB 0.181 32.104 31.823 0.165 0.000 1.025 100 V HN 0.838 nan 8.190 nan 0.000 0.475 101 I N 2.275 122.685 120.570 -0.266 0.000 4.057 101 I HA 0.414 4.584 4.170 0.000 0.000 0.334 101 I C 0.682 176.689 176.117 -0.184 0.000 1.308 101 I CA 0.175 61.307 61.300 -0.280 0.000 1.125 101 I CB 0.630 38.371 38.000 -0.431 0.000 1.034 101 I HN 0.615 nan 8.210 nan 0.000 0.401 102 S N -0.676 114.968 115.700 -0.092 0.000 2.587 102 S HA 0.512 4.982 4.470 0.000 0.000 0.269 102 S C -2.577 172.058 174.600 0.058 0.000 1.154 102 S CA -0.816 57.402 58.200 0.029 0.000 0.824 102 S CB 1.480 64.740 63.200 0.100 0.000 1.118 102 S HN -0.218 nan 8.310 nan 0.000 0.462 103 P HA -0.018 nan 4.420 nan 0.000 0.216 103 P C 1.624 178.927 177.300 0.005 0.000 1.150 103 P CA 2.250 65.354 63.100 0.007 0.000 0.843 103 P CB -0.171 31.517 31.700 -0.020 0.000 0.787 104 A N -0.934 121.874 122.820 -0.020 0.000 1.933 104 A HA -0.246 4.074 4.320 0.000 0.000 0.218 104 A C 2.128 179.630 177.584 -0.137 0.000 1.175 104 A CA 1.448 53.433 52.037 -0.086 0.000 0.628 104 A CB -1.617 17.295 19.000 -0.146 0.000 0.814 104 A HN 0.261 nan 8.150 nan 0.000 0.444 105 H N -0.631 118.338 119.070 -0.167 0.000 2.357 105 H HA -0.039 4.517 4.556 0.000 0.000 0.301 105 H C 2.614 177.918 175.328 -0.040 0.000 1.082 105 H CA 1.377 57.285 56.048 -0.233 0.000 1.342 105 H CB -0.271 29.247 29.762 -0.406 0.000 1.389 105 H HN 0.547 nan 8.280 nan 0.000 0.511 106 A N 1.463 124.352 122.820 0.116 0.000 1.908 106 A HA -0.211 4.109 4.320 0.000 0.000 0.218 106 A C 2.395 180.024 177.584 0.076 0.000 1.181 106 A CA 1.856 53.952 52.037 0.099 0.000 0.627 106 A CB -0.453 18.592 19.000 0.075 0.000 0.818 106 A HN 0.331 nan 8.150 nan 0.000 0.445 107 K N -0.366 120.063 120.400 0.049 0.000 2.026 107 K HA -0.104 4.216 4.320 0.000 0.000 0.208 107 K C 2.125 178.774 176.600 0.080 0.000 1.048 107 K CA 1.313 57.631 56.287 0.052 0.000 0.929 107 K CB -0.349 32.166 32.500 0.025 0.000 0.713 107 K HN 0.363 nan 8.250 nan 0.000 0.439 108 A N 1.046 123.902 122.820 0.060 0.000 1.972 108 A HA -0.105 4.215 4.320 0.000 0.000 0.219 108 A C 2.074 179.781 177.584 0.206 0.000 1.169 108 A CA 1.228 53.339 52.037 0.124 0.000 0.635 108 A CB -0.475 18.534 19.000 0.015 0.000 0.810 108 A HN 0.319 nan 8.150 nan 0.000 0.446 109 L N -0.823 120.480 121.223 0.132 0.000 2.044 109 L HA -0.085 4.255 4.340 0.000 0.000 0.205 109 L C 2.405 179.410 176.870 0.225 0.000 1.075 109 L CA 1.033 55.979 54.840 0.178 0.000 0.747 109 L CB -0.441 41.685 42.059 0.112 0.000 0.903 109 L HN 0.331 nan 8.230 nan 0.000 0.435 110 I N -0.171 120.503 120.570 0.173 0.000 2.361 110 I HA -0.250 3.920 4.170 0.000 0.000 0.251 110 I C 1.792 178.091 176.117 0.303 0.000 1.133 110 I CA 1.320 62.755 61.300 0.225 0.000 1.413 110 I CB -0.175 37.910 38.000 0.141 0.000 1.073 110 I HN 0.290 nan 8.210 nan 0.000 0.424 111 E N -0.092 120.238 120.200 0.217 0.000 2.476 111 E HA 0.033 4.383 4.350 0.000 0.000 0.191 111 E C 0.096 176.795 176.600 0.166 0.000 1.064 111 E CA 0.050 56.546 56.400 0.160 0.000 0.866 111 E CB 0.193 29.968 29.700 0.126 0.000 0.952 111 E HN 0.285 nan 8.360 nan 0.000 0.492 112 T N 1.331 116.039 114.554 0.257 0.000 2.771 112 T HA 0.054 4.404 4.350 0.000 0.000 0.291 112 T C -0.314 174.447 174.700 0.102 0.000 0.954 112 T CA -0.496 61.735 62.100 0.218 0.000 1.045 112 T CB 0.946 70.017 68.868 0.339 0.000 0.917 112 T HN -0.060 nan 8.240 nan 0.000 0.484 113 D N 3.007 123.413 120.400 0.009 0.000 2.522 113 D HA 0.452 5.092 4.640 0.000 0.000 0.218 113 D C -0.530 175.763 176.300 -0.012 0.000 1.149 113 D CA -0.356 53.601 54.000 -0.072 0.000 0.981 113 D CB -0.256 40.505 40.800 -0.064 0.000 1.041 113 D HN 0.616 nan 8.370 nan 0.000 0.518 114 A N 2.979 125.827 122.820 0.047 0.000 2.435 114 A HA 0.445 4.765 4.320 0.000 0.000 0.304 114 A C 1.158 178.819 177.584 0.128 0.000 1.064 114 A CA -0.607 51.484 52.037 0.089 0.000 0.727 114 A CB 1.112 20.185 19.000 0.122 0.000 1.284 114 A HN 0.430 nan 8.150 nan 0.000 0.415 115 E N 1.079 121.344 120.200 0.108 0.000 2.021 115 E HA -0.227 4.123 4.350 0.000 0.000 0.200 115 E C 0.345 177.078 176.600 0.220 0.000 1.015 115 E CA 1.627 58.107 56.400 0.135 0.000 0.824 115 E CB -0.153 29.610 29.700 0.104 0.000 0.762 115 E HN 0.647 nan 8.360 nan 0.000 0.454 116 H N 0.112 119.237 119.070 0.091 0.000 3.172 116 H HA 0.361 4.917 4.556 0.000 0.000 0.322 116 H C -1.439 173.922 175.328 0.055 0.000 1.003 116 H CA -0.765 55.328 56.048 0.075 0.000 1.466 116 H CB 0.403 30.194 29.762 0.047 0.000 1.673 116 H HN 0.078 nan 8.280 nan 0.000 0.512 117 I N 5.480 125.933 120.570 -0.196 0.000 2.304 117 I HA 0.289 4.459 4.170 0.000 0.000 0.291 117 I C 0.538 176.523 176.117 -0.219 0.000 1.018 117 I CA -0.468 60.760 61.300 -0.121 0.000 1.260 117 I CB 0.844 38.808 38.000 -0.059 0.000 1.390 117 I HN 0.286 nan 8.210 nan 0.000 0.475 118 R N 5.740 126.206 120.500 -0.057 0.000 2.234 118 R HA 0.506 4.846 4.340 0.000 0.000 0.324 118 R C -0.603 175.705 176.300 0.013 0.000 1.054 118 R CA -0.347 55.749 56.100 -0.006 0.000 0.912 118 R CB 1.241 31.603 30.300 0.103 0.000 1.030 118 R HN 0.570 nan 8.270 nan 0.000 0.455 119 V N -0.960 118.968 119.914 0.023 0.000 3.040 119 V HA 0.720 4.840 4.120 0.000 0.000 0.312 119 V C -0.679 175.488 176.094 0.122 0.000 1.115 119 V CA -0.804 61.545 62.300 0.082 0.000 0.998 119 V CB 2.250 34.121 31.823 0.081 0.000 1.042 119 V HN 0.612 nan 8.190 nan 0.000 0.433 120 S N 2.394 118.215 115.700 0.202 0.000 2.594 120 S HA 0.685 5.155 4.470 0.000 0.000 0.296 120 S C -0.658 174.157 174.600 0.360 0.000 1.124 120 S CA -0.710 57.649 58.200 0.266 0.000 1.011 120 S CB 0.831 64.195 63.200 0.274 0.000 1.016 120 S HN 0.760 nan 8.310 nan 0.000 0.485 121 I N 4.616 125.341 120.570 0.258 0.000 2.379 121 I HA 0.248 4.418 4.170 0.000 0.000 0.290 121 I C 0.556 176.707 176.117 0.056 0.000 1.063 121 I CA -0.290 61.121 61.300 0.185 0.000 1.351 121 I CB 0.571 38.657 38.000 0.143 0.000 1.410 121 I HN 0.507 nan 8.210 nan 0.000 0.505 122 K N 7.498 127.849 120.400 -0.081 0.000 2.312 122 K HA 0.334 4.654 4.320 0.000 0.000 0.287 122 K C -0.699 175.733 176.600 -0.281 0.000 1.062 122 K CA -0.511 55.403 56.287 -0.622 0.000 0.934 122 K CB 0.636 32.885 32.500 -0.419 0.000 1.027 122 K HN 0.461 nan 8.250 nan 0.000 0.478 123 I N 3.930 124.335 120.570 -0.276 0.000 2.336 123 I HA 0.057 4.227 4.170 0.000 0.000 0.292 123 I C -0.017 176.142 176.117 0.070 0.000 0.991 123 I CA -0.612 60.700 61.300 0.020 0.000 1.227 123 I CB 1.273 39.346 38.000 0.121 0.000 1.366 123 I HN 0.724 nan 8.210 nan 0.000 0.466 124 D N 4.947 125.472 120.400 0.208 0.000 2.402 124 D HA 0.041 4.681 4.640 0.000 0.000 0.235 124 D C 0.840 177.298 176.300 0.263 0.000 1.226 124 D CA -0.037 54.063 54.000 0.168 0.000 0.918 124 D CB 0.779 41.673 40.800 0.157 0.000 1.043 124 D HN 0.506 nan 8.370 nan 0.000 0.506 125 S N 2.016 117.821 115.700 0.174 0.000 2.660 125 S HA 0.396 4.866 4.470 0.000 0.000 0.227 125 S C 1.341 175.993 174.600 0.087 0.000 0.948 125 S CA 0.057 58.377 58.200 0.200 0.000 0.948 125 S CB 0.347 63.631 63.200 0.140 0.000 0.779 125 S HN 0.666 nan 8.310 nan 0.000 0.487 126 G N 0.442 109.251 108.800 0.016 0.000 2.624 126 G HA2 -0.168 3.792 3.960 0.000 0.000 0.190 126 G HA3 -0.168 3.792 3.960 0.000 0.000 0.190 126 G C 0.454 175.168 174.900 -0.310 0.000 1.008 126 G CA 0.019 45.017 45.100 -0.170 0.000 0.731 126 G HN 0.325 nan 8.290 nan 0.000 0.478 127 L N 1.189 122.334 121.223 -0.131 0.000 2.291 127 L HA 0.282 4.622 4.340 0.000 0.000 0.214 127 L C 1.467 178.333 176.870 -0.005 0.000 1.120 127 L CA 1.937 56.722 54.840 -0.092 0.000 0.799 127 L CB -1.592 40.447 42.059 -0.034 0.000 0.925 127 L HN 0.636 nan 8.230 nan 0.000 0.446 128 H N -2.278 116.785 119.070 -0.013 0.000 2.862 128 H HA -0.215 4.341 4.556 0.000 0.000 0.290 128 H C 1.418 176.735 175.328 -0.018 0.000 1.211 128 H CA 0.244 56.280 56.048 -0.021 0.000 1.140 128 H CB -0.521 29.225 29.762 -0.027 0.000 1.341 128 H HN 0.398 nan 8.280 nan 0.000 0.392 129 R N 0.016 120.576 120.500 0.100 0.000 1.634 129 R HA 0.319 4.659 4.340 0.000 0.000 0.119 129 R C 1.005 177.322 176.300 0.028 0.000 1.930 129 R CA 0.268 56.399 56.100 0.052 0.000 1.862 129 R CB 0.047 30.372 30.300 0.042 0.000 1.272 129 R HN 0.048 nan 8.270 nan 0.000 0.535 130 S N -0.986 114.723 115.700 0.015 0.000 2.693 130 S HA 0.568 5.038 4.470 0.000 0.000 0.276 130 S C -0.261 174.322 174.600 -0.028 0.000 1.192 130 S CA 0.247 58.439 58.200 -0.012 0.000 0.994 130 S CB 1.113 64.306 63.200 -0.010 0.000 1.012 130 S HN 0.737 nan 8.310 nan 0.000 0.550 131 G N 0.269 109.035 108.800 -0.056 0.000 2.629 131 G HA2 -0.089 3.871 3.960 0.000 0.000 0.686 131 G HA3 -0.089 3.871 3.960 0.000 0.000 0.686 131 G C -1.065 173.842 174.900 0.012 0.000 1.232 131 G CA -0.508 44.562 45.100 -0.050 0.000 0.803 131 G HN 1.119 nan 8.290 nan 0.000 0.638 132 V N 2.045 121.998 119.914 0.065 0.000 2.508 132 V HA 0.437 4.557 4.120 0.000 0.000 0.281 132 V C 0.739 176.984 176.094 0.252 0.000 1.041 132 V CA 0.619 62.996 62.300 0.129 0.000 1.016 132 V CB 0.943 32.871 31.823 0.176 0.000 0.984 132 V HN 1.054 nan 8.190 nan 0.000 0.478 133 D N 2.133 122.542 120.400 0.015 0.000 2.340 133 D HA 0.174 4.814 4.640 0.000 0.000 0.251 133 D C 1.038 176.779 176.300 -0.931 0.000 1.080 133 D CA -0.692 53.199 54.000 -0.182 0.000 0.971 133 D CB 0.843 41.537 40.800 -0.176 0.000 1.137 133 D HN 0.560 nan 8.370 nan 0.000 0.475 134 E N -0.637 118.654 120.200 -1.515 0.000 2.136 134 E HA -0.370 3.980 4.350 0.000 0.000 0.208 134 E C 1.589 177.517 176.600 -1.119 0.000 1.035 134 E CA 1.645 56.681 56.400 -2.273 0.000 0.838 134 E CB 0.054 28.954 29.700 -1.332 0.000 0.748 134 E HN 0.428 nan 8.360 nan 0.000 0.459 135 Q N -0.199 119.224 119.800 -0.629 0.000 2.291 135 Q HA -0.152 4.188 4.340 0.000 0.000 0.206 135 Q C 1.518 177.344 176.000 -0.291 0.000 0.976 135 Q CA 1.341 56.930 55.803 -0.358 0.000 0.875 135 Q CB 0.051 28.639 28.738 -0.251 0.000 0.927 135 Q HN 0.563 nan 8.270 nan 0.000 0.450 136 E N -1.290 118.707 120.200 -0.338 0.000 2.415 136 E HA -0.053 4.297 4.350 0.000 0.000 0.197 136 E C 1.436 177.923 176.600 -0.188 0.000 1.007 136 E CA -0.311 55.966 56.400 -0.205 0.000 0.890 136 E CB 0.021 29.636 29.700 -0.142 0.000 0.891 136 E HN 0.280 nan 8.360 nan 0.000 0.496 137 W N 2.473 123.525 121.300 -0.413 0.000 2.302 137 W HA -0.193 4.467 4.660 0.000 0.000 0.320 137 W C 1.979 177.914 176.519 -0.974 0.000 1.241 137 W CA 0.783 57.593 57.345 -0.892 0.000 1.264 137 W CB -1.061 27.988 29.460 -0.685 0.000 1.154 137 W HN 0.103 nan 8.180 nan 0.000 0.483 138 E N -0.513 119.561 120.200 -0.211 0.000 2.048 138 E HA -0.200 4.150 4.350 0.000 0.000 0.202 138 E C 2.387 178.852 176.600 -0.225 0.000 1.021 138 E CA 2.011 58.336 56.400 -0.125 0.000 0.825 138 E CB -1.272 28.437 29.700 0.015 0.000 0.756 138 E HN 0.321 nan 8.360 nan 0.000 0.454 139 G N 0.970 109.674 108.800 -0.160 0.000 2.446 139 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 139 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 139 G C 1.893 176.718 174.900 -0.125 0.000 1.168 139 G CA 1.190 46.219 45.100 -0.117 0.000 0.771 139 G HN 0.195 nan 8.290 nan 0.000 0.551 140 V N 0.685 120.502 119.914 -0.161 0.000 2.295 140 V HA -0.126 3.994 4.120 0.000 0.000 0.246 140 V C 2.601 178.712 176.094 0.029 0.000 1.049 140 V CA 1.551 63.804 62.300 -0.078 0.000 1.024 140 V CB -0.632 31.143 31.823 -0.080 0.000 0.648 140 V HN 0.277 nan 8.190 nan 0.000 0.447 141 F N 0.348 120.214 119.950 -0.139 0.000 2.134 141 F HA -0.123 4.404 4.527 0.000 0.000 0.299 141 F C 2.833 178.472 175.800 -0.268 0.000 1.097 141 F CA 1.403 59.278 58.000 -0.209 0.000 1.264 141 F CB -1.544 37.290 39.000 -0.276 0.000 1.001 141 F HN 0.162 nan 8.300 nan 0.000 0.479 142 S N -0.013 115.551 115.700 -0.227 0.000 2.368 142 S HA -0.146 4.324 4.470 0.000 0.000 0.225 142 S C 2.328 176.926 174.600 -0.003 0.000 1.030 142 S CA 1.209 59.330 58.200 -0.131 0.000 0.999 142 S CB -0.533 62.600 63.200 -0.110 0.000 0.844 142 S HN 0.282 nan 8.310 nan 0.000 0.459 143 A N 1.438 124.257 122.820 -0.003 0.000 1.877 143 A HA 0.070 4.390 4.320 0.000 0.000 0.216 143 A C 2.221 179.828 177.584 0.039 0.000 1.186 143 A CA 1.477 53.530 52.037 0.025 0.000 0.620 143 A CB -0.860 18.153 19.000 0.022 0.000 0.822 143 A HN 0.575 nan 8.150 nan 0.000 0.443 144 L N -0.773 120.478 121.223 0.046 0.000 2.141 144 L HA -0.160 4.180 4.340 0.000 0.000 0.209 144 L C 3.017 179.900 176.870 0.021 0.000 1.094 144 L CA 0.906 55.766 54.840 0.033 0.000 0.763 144 L CB -0.525 41.567 42.059 0.055 0.000 0.908 144 L HN 0.437 nan 8.230 nan 0.000 0.437 145 A N 0.118 122.962 122.820 0.040 0.000 1.969 145 A HA -0.084 4.236 4.320 0.000 0.000 0.218 145 A C 2.440 180.052 177.584 0.046 0.000 1.169 145 A CA 1.524 53.588 52.037 0.044 0.000 0.635 145 A CB -0.513 18.534 19.000 0.079 0.000 0.810 145 A HN 0.382 nan 8.150 nan 0.000 0.445 146 A N -0.699 122.152 122.820 0.052 0.000 2.167 146 A HA 0.512 4.832 4.320 0.000 0.000 0.214 146 A C 1.325 178.950 177.584 0.068 0.000 1.151 146 A CA 0.796 52.868 52.037 0.059 0.000 0.735 146 A CB -0.597 18.439 19.000 0.060 0.000 0.802 146 A HN 0.961 nan 8.150 nan 0.000 0.467 147 A N 0.650 123.503 122.820 0.055 0.000 2.343 147 A HA 0.566 4.886 4.320 0.000 0.000 0.305 147 A C -1.242 176.380 177.584 0.063 0.000 1.308 147 A CA -1.315 50.769 52.037 0.079 0.000 0.949 147 A CB 0.249 19.242 19.000 -0.012 0.000 1.148 147 A HN 0.174 nan 8.150 nan 0.000 0.545 148 P HA -0.231 nan 4.420 nan 0.000 0.214 148 P C 1.213 178.592 177.300 0.133 0.000 1.163 148 P CA 1.826 65.007 63.100 0.136 0.000 0.883 148 P CB -0.099 31.688 31.700 0.145 0.000 0.788 149 H N -1.374 117.703 119.070 0.011 0.000 2.561 149 H HA 0.083 4.639 4.556 0.000 0.000 0.278 149 H C 0.532 175.807 175.328 -0.088 0.000 1.014 149 H CA 0.332 56.376 56.048 -0.007 0.000 1.211 149 H CB -1.118 28.654 29.762 0.017 0.000 1.365 149 H HN 0.175 nan 8.280 nan 0.000 0.594 150 I N 1.821 122.121 120.570 -0.451 0.000 2.336 150 I HA 0.137 4.308 4.170 0.000 0.000 0.292 150 I C 0.125 176.076 176.117 -0.276 0.000 0.991 150 I CA -0.500 60.549 61.300 -0.418 0.000 1.227 150 I CB 1.906 39.676 38.000 -0.384 0.000 1.366 150 I HN 0.117 nan 8.210 nan 0.000 0.466 151 E N 6.617 126.618 120.200 -0.332 0.000 2.114 151 E HA 0.307 4.657 4.350 0.000 0.000 0.266 151 E C -1.350 175.200 176.600 -0.082 0.000 0.896 151 E CA -0.647 55.643 56.400 -0.182 0.000 0.750 151 E CB 1.636 31.242 29.700 -0.156 0.000 1.121 151 E HN 0.349 nan 8.360 nan 0.000 0.413 152 V N 4.991 124.879 119.914 -0.043 0.000 2.387 152 V HA -0.020 4.100 4.120 0.000 0.000 0.260 152 V C 1.453 177.551 176.094 0.006 0.000 1.054 152 V CA 0.330 62.622 62.300 -0.014 0.000 0.967 152 V CB 0.766 32.569 31.823 -0.033 0.000 1.036 152 V HN 0.800 nan 8.190 nan 0.000 0.481 153 T N 3.643 118.220 114.554 0.039 0.000 3.035 153 T HA 0.293 4.643 4.350 0.000 0.000 0.268 153 T C 0.803 175.537 174.700 0.057 0.000 1.109 153 T CA 1.260 63.394 62.100 0.056 0.000 1.119 153 T CB -0.213 68.702 68.868 0.080 0.000 0.900 153 T HN 1.060 nan 8.240 nan 0.000 0.503 154 G N 0.358 109.189 108.800 0.053 0.000 2.345 154 G HA2 0.398 4.358 3.960 0.000 0.000 0.285 154 G HA3 0.398 4.358 3.960 0.000 0.000 0.285 154 G C -1.455 173.487 174.900 0.069 0.000 1.297 154 G CA -0.344 44.781 45.100 0.043 0.000 0.875 154 G HN 0.599 nan 8.290 nan 0.000 0.506 155 M N -1.042 118.607 119.600 0.082 0.000 2.631 155 M HA 0.946 5.426 4.480 0.000 0.000 0.288 155 M C -0.996 175.495 176.300 0.319 0.000 1.260 155 M CA -0.998 54.402 55.300 0.167 0.000 0.842 155 M CB 2.592 35.175 32.600 -0.027 0.000 1.743 155 M HN 1.352 nan 8.290 nan 0.000 0.461 156 F N -2.072 117.892 119.950 0.024 0.000 2.686 156 F HA 0.935 5.462 4.527 0.000 0.000 0.311 156 F C -1.369 174.309 175.800 -0.204 0.000 1.128 156 F CA -0.732 57.105 58.000 -0.272 0.000 0.946 156 F CB 1.533 40.084 39.000 -0.750 0.000 1.336 156 F HN 0.823 nan 8.300 nan 0.000 0.457 157 T N -0.297 113.928 114.554 -0.549 0.000 2.896 157 T HA 0.388 4.738 4.350 0.000 0.000 0.297 157 T C -2.235 172.343 174.700 -0.204 0.000 1.108 157 T CA -0.445 61.376 62.100 -0.465 0.000 1.004 157 T CB 0.956 69.541 68.868 -0.470 0.000 1.159 157 T HN 0.962 nan 8.240 nan 0.000 0.499 158 H N 4.048 122.972 119.070 -0.243 0.000 2.661 158 H HA 0.437 4.993 4.556 0.000 0.000 0.290 158 H C -0.259 174.994 175.328 -0.125 0.000 1.082 158 H CA -1.058 54.898 56.048 -0.154 0.000 1.234 158 H CB 0.012 29.683 29.762 -0.151 0.000 1.387 158 H HN 0.280 nan 8.280 nan 0.000 0.476 159 L N 4.502 125.564 121.223 -0.269 0.000 2.774 159 L HA 0.079 4.419 4.340 0.000 0.000 0.279 159 L C 0.956 177.579 176.870 -0.413 0.000 1.137 159 L CA 0.428 55.113 54.840 -0.258 0.000 1.021 159 L CB -1.794 40.162 42.059 -0.173 0.000 1.366 159 L HN 0.775 nan 8.230 nan 0.000 0.471 160 A N 3.742 126.373 122.820 -0.316 0.000 2.583 160 A HA -0.090 4.230 4.320 0.000 0.000 0.231 160 A C 0.610 178.052 177.584 -0.236 0.000 1.065 160 A CA -0.122 51.746 52.037 -0.282 0.000 0.760 160 A CB 0.023 18.942 19.000 -0.135 0.000 1.001 160 A HN 0.803 nan 8.150 nan 0.000 0.509 161 C N 2.731 121.916 119.300 -0.191 0.000 2.428 161 C HA 0.511 4.971 4.460 0.000 0.000 0.362 161 C C 1.094 176.040 174.990 -0.073 0.000 1.114 161 C CA 0.547 59.494 59.018 -0.118 0.000 1.473 161 C CB -2.492 25.194 27.740 -0.090 0.000 2.003 161 C HN 0.930 nan 8.230 nan 0.000 0.526 169 E N 0.505 120.692 120.200 -0.021 0.000 2.038 169 E HA -0.144 4.206 4.350 0.000 0.000 0.195 169 E C 1.706 178.289 176.600 -0.029 0.000 1.000 169 E CA 2.650 59.033 56.400 -0.030 0.000 0.803 169 E CB -0.898 28.778 29.700 -0.039 0.000 0.750 169 E HN 0.349 nan 8.360 nan 0.000 0.448 170 T N 0.590 115.127 114.554 -0.029 0.000 2.635 170 T HA -0.178 4.172 4.350 0.000 0.000 0.267 170 T C 1.311 176.003 174.700 -0.013 0.000 1.040 170 T CA 1.733 63.815 62.100 -0.030 0.000 1.156 170 T CB -0.622 68.231 68.868 -0.026 0.000 0.863 170 T HN 0.247 nan 8.240 nan 0.000 0.430 171 D N 0.002 120.400 120.400 -0.003 0.000 2.178 171 D HA -0.045 4.595 4.640 0.000 0.000 0.201 171 D C 2.283 178.595 176.300 0.020 0.000 0.980 171 D CA 0.668 54.674 54.000 0.010 0.000 0.842 171 D CB -0.158 40.647 40.800 0.009 0.000 0.948 171 D HN 0.069 nan 8.370 nan 0.000 0.472 172 R N 0.714 121.220 120.500 0.011 0.000 2.092 172 R HA -0.021 4.319 4.340 0.000 0.000 0.231 172 R C 1.910 178.232 176.300 0.036 0.000 1.119 172 R CA 1.344 57.455 56.100 0.019 0.000 0.970 172 R CB -0.274 30.027 30.300 0.002 0.000 0.864 172 R HN 0.259 nan 8.270 nan 0.000 0.440 173 Q N -0.422 119.391 119.800 0.021 0.000 2.079 173 Q HA -0.090 4.250 4.340 0.000 0.000 0.200 173 Q C 1.820 177.871 176.000 0.084 0.000 0.974 173 Q CA 1.179 57.002 55.803 0.035 0.000 0.840 173 Q CB -0.049 28.677 28.738 -0.020 0.000 0.898 173 Q HN 0.296 nan 8.270 nan 0.000 0.430 174 I N 0.841 121.450 120.570 0.066 0.000 2.226 174 I HA -0.252 3.918 4.170 0.000 0.000 0.245 174 I C 2.270 178.479 176.117 0.155 0.000 1.100 174 I CA 1.316 62.687 61.300 0.118 0.000 1.374 174 I CB -0.926 37.120 38.000 0.076 0.000 1.057 174 I HN 0.253 nan 8.210 nan 0.000 0.413 175 I N 0.991 121.625 120.570 0.107 0.000 2.163 175 I HA -0.298 3.872 4.170 0.000 0.000 0.243 175 I C 2.738 178.934 176.117 0.132 0.000 1.085 175 I CA 1.539 62.898 61.300 0.098 0.000 1.347 175 I CB -0.441 37.603 38.000 0.074 0.000 1.044 175 I HN 0.134 nan 8.210 nan 0.000 0.408 176 A N 0.393 123.316 122.820 0.172 0.000 1.933 176 A HA -0.256 4.064 4.320 0.000 0.000 0.218 176 A C 2.213 179.945 177.584 0.246 0.000 1.175 176 A CA 1.403 53.600 52.037 0.268 0.000 0.628 176 A CB -0.918 18.260 19.000 0.296 0.000 0.814 176 A HN 0.452 nan 8.150 nan 0.000 0.444 177 F N 0.729 120.695 119.950 0.027 0.000 2.134 177 F HA -0.119 4.408 4.527 0.000 0.000 0.299 177 F C 2.316 178.042 175.800 -0.123 0.000 1.097 177 F CA 1.721 59.671 58.000 -0.083 0.000 1.264 177 F CB -0.250 38.715 39.000 -0.059 0.000 1.001 177 F HN 0.120 nan 8.300 nan 0.000 0.479 178 R N -0.344 120.128 120.500 -0.047 0.000 2.148 178 R HA -0.118 4.222 4.340 0.000 0.000 0.227 178 R C 2.376 178.583 176.300 -0.156 0.000 1.103 178 R CA 1.181 57.193 56.100 -0.147 0.000 0.983 178 R CB -0.347 29.948 30.300 -0.009 0.000 0.874 178 R HN 0.274 nan 8.270 nan 0.000 0.451 179 R N 0.673 121.131 120.500 -0.070 0.000 2.092 179 R HA -0.059 4.281 4.340 0.000 0.000 0.231 179 R C 2.090 178.324 176.300 -0.111 0.000 1.119 179 R CA 1.380 57.485 56.100 0.008 0.000 0.970 179 R CB -0.132 30.281 30.300 0.189 0.000 0.864 179 R HN 0.192 nan 8.270 nan 0.000 0.440 180 A N 0.956 123.498 122.820 -0.463 0.000 1.898 180 A HA -0.131 4.189 4.320 0.000 0.000 0.216 180 A C 1.996 179.280 177.584 -0.500 0.000 1.181 180 A CA 1.083 52.635 52.037 -0.808 0.000 0.620 180 A CB -0.602 17.488 19.000 -1.517 0.000 0.819 180 A HN 0.368 nan 8.150 nan 0.000 0.442 181 L N -0.158 120.704 121.223 -0.603 0.000 2.083 181 L HA -0.070 4.270 4.340 0.000 0.000 0.209 181 L C 2.635 179.302 176.870 -0.338 0.000 1.083 181 L CA 2.143 56.655 54.840 -0.546 0.000 0.752 181 L CB -0.765 40.942 42.059 -0.587 0.000 0.899 181 L HN 0.347 nan 8.230 nan 0.000 0.433 182 A N -0.864 121.822 122.820 -0.222 0.000 1.930 182 A HA -0.160 4.160 4.320 0.000 0.000 0.217 182 A C 2.350 179.893 177.584 -0.068 0.000 1.175 182 A CA 1.739 53.704 52.037 -0.120 0.000 0.627 182 A CB -0.845 18.116 19.000 -0.065 0.000 0.815 182 A HN 0.489 nan 8.150 nan 0.000 0.443 183 L N -0.825 120.398 121.223 -0.000 0.000 2.093 183 L HA -0.152 4.188 4.340 0.000 0.000 0.208 183 L C 2.870 179.856 176.870 0.194 0.000 1.085 183 L CA 1.302 56.252 54.840 0.183 0.000 0.755 183 L CB -0.420 41.876 42.059 0.396 0.000 0.904 183 L HN 0.442 nan 8.230 nan 0.000 0.435 184 A N 0.064 122.743 122.820 -0.235 0.000 1.873 184 A HA -0.225 4.095 4.320 0.000 0.000 0.215 184 A C 2.244 179.676 177.584 -0.254 0.000 1.186 184 A CA 1.499 53.123 52.037 -0.687 0.000 0.616 184 A CB -0.453 17.761 19.000 -1.309 0.000 0.823 184 A HN 0.398 nan 8.150 nan 0.000 0.442 185 R N -0.679 119.696 120.500 -0.208 0.000 2.115 185 R HA -0.045 4.295 4.340 0.000 0.000 0.230 185 R C 2.205 178.466 176.300 -0.066 0.000 1.111 185 R CA 1.374 57.400 56.100 -0.123 0.000 0.976 185 R CB -0.191 30.037 30.300 -0.120 0.000 0.870 185 R HN 0.521 nan 8.270 nan 0.000 0.445 186 K N -0.181 120.184 120.400 -0.058 0.000 2.283 186 K HA -0.126 4.194 4.320 0.000 0.000 0.202 186 K C 1.213 177.740 176.600 -0.123 0.000 1.048 186 K CA 1.057 57.294 56.287 -0.083 0.000 0.948 186 K CB 0.122 32.567 32.500 -0.092 0.000 0.742 186 K HN 0.296 nan 8.250 nan 0.000 0.458 187 H N -1.415 117.655 119.070 -0.001 0.000 2.539 187 H HA 0.093 4.649 4.556 0.000 0.000 0.269 187 H C 0.964 176.292 175.328 -0.000 0.000 0.980 187 H CA 0.990 57.056 56.048 0.029 0.000 1.152 187 H CB 1.024 30.842 29.762 0.095 0.000 1.407 187 H HN 0.516 nan 8.280 nan 0.000 0.564 188 G N 0.843 109.674 108.800 0.051 0.000 2.176 188 G HA2 -0.225 3.735 3.960 0.000 0.000 0.232 188 G HA3 -0.225 3.735 3.960 0.000 0.000 0.232 188 G C 0.172 175.068 174.900 -0.006 0.000 0.986 188 G CA -0.189 44.924 45.100 0.022 0.000 0.643 188 G HN 0.257 nan 8.290 nan 0.000 0.522 189 L N 1.304 122.501 121.223 -0.042 0.000 2.268 189 L HA 0.353 4.693 4.340 0.000 0.000 0.289 189 L C 1.632 178.434 176.870 -0.112 0.000 1.064 189 L CA -0.172 54.612 54.840 -0.093 0.000 0.824 189 L CB 1.253 43.202 42.059 -0.183 0.000 1.202 189 L HN 0.401 nan 8.230 nan 0.000 0.433 190 E N 2.234 122.392 120.200 -0.070 0.000 2.097 190 E HA -0.226 4.124 4.350 0.000 0.000 0.196 190 E C 0.493 177.044 176.600 -0.082 0.000 1.000 190 E CA 0.986 57.349 56.400 -0.062 0.000 0.804 190 E CB 0.101 29.783 29.700 -0.030 0.000 0.740 190 E HN 0.849 nan 8.360 nan 0.000 0.454 191 C N 0.980 120.230 119.300 -0.084 0.000 3.896 191 C HA -0.103 4.357 4.460 0.000 0.000 0.300 191 C C -1.497 173.470 174.990 -0.038 0.000 1.322 191 C CA 0.007 58.975 59.018 -0.083 0.000 2.130 191 C CB -1.884 25.756 27.740 -0.167 0.000 1.363 191 C HN 0.506 nan 8.230 nan 0.000 0.642 192 P HA -0.053 nan 4.420 nan 0.000 0.215 192 P C 0.415 177.735 177.300 0.035 0.000 1.153 192 P CA 1.470 64.577 63.100 0.011 0.000 0.853 192 P CB 0.208 31.919 31.700 0.018 0.000 0.788 193 V N 0.945 120.895 119.914 0.060 0.000 2.376 193 V HA 0.306 4.427 4.120 0.000 0.000 0.287 193 V C -0.283 175.915 176.094 0.174 0.000 1.015 193 V CA -0.687 61.676 62.300 0.105 0.000 0.834 193 V CB 1.307 33.189 31.823 0.098 0.000 1.001 193 V HN 0.010 nan 8.190 nan 0.000 0.428 194 N N 3.305 122.119 118.700 0.190 0.000 2.362 194 N HA 0.735 5.475 4.740 0.000 0.000 0.299 194 N C -0.986 174.702 175.510 0.296 0.000 1.170 194 N CA -0.579 52.605 53.050 0.222 0.000 0.825 194 N CB 2.511 41.134 38.487 0.226 0.000 1.299 194 N HN 0.974 nan 8.380 nan 0.000 0.502 195 H N -3.544 115.642 119.070 0.193 0.000 3.079 195 H HA 0.503 5.059 4.556 0.000 0.000 0.356 195 H C -0.081 175.240 175.328 -0.012 0.000 1.221 195 H CA -0.984 55.109 56.048 0.077 0.000 1.185 195 H CB 1.057 30.828 29.762 0.015 0.000 1.882 195 H HN 0.194 nan 8.280 nan 0.000 0.543 196 V N -3.179 116.755 119.914 0.032 0.000 3.264 196 V HA 0.280 4.400 4.120 0.000 0.000 0.262 196 V C 0.260 176.364 176.094 0.017 0.000 1.616 196 V CA 0.024 62.260 62.300 -0.106 0.000 1.033 196 V CB -0.137 31.506 31.823 -0.299 0.000 0.865 196 V HN 0.709 nan 8.190 nan 0.000 0.420 197 C N 5.071 124.417 119.300 0.077 0.000 2.624 197 C HA 0.546 5.006 4.460 0.000 0.000 0.397 197 C C 0.783 175.830 174.990 0.096 0.000 1.331 197 C CA -0.156 58.927 59.018 0.108 0.000 1.716 197 C CB -1.382 26.474 27.740 0.194 0.000 2.452 197 C HN 0.830 nan 8.230 nan 0.000 0.586 198 N N 1.959 120.734 118.700 0.125 0.000 2.538 198 N HA 0.241 4.981 4.740 0.000 0.000 0.292 198 N C 0.827 176.447 175.510 0.184 0.000 1.262 198 N CA -0.684 52.465 53.050 0.165 0.000 0.976 198 N CB 0.083 38.699 38.487 0.215 0.000 1.161 198 N HN 0.380 nan 8.380 nan 0.000 0.598 199 S N 0.354 116.179 115.700 0.209 0.000 2.368 199 S HA -0.095 4.375 4.470 0.000 0.000 0.226 199 S C -0.947 173.754 174.600 0.168 0.000 1.044 199 S CA 1.837 60.156 58.200 0.198 0.000 1.062 199 S CB -1.112 62.192 63.200 0.174 0.000 0.931 199 S HN 0.698 nan 8.310 nan 0.000 0.440 200 P HA -0.096 nan 4.420 nan 0.000 0.215 200 P C 1.350 178.704 177.300 0.090 0.000 1.157 200 P CA 1.725 64.892 63.100 0.113 0.000 0.868 200 P CB -0.171 31.599 31.700 0.116 0.000 0.788 201 A N -0.432 122.451 122.820 0.105 0.000 1.877 201 A HA -0.184 4.136 4.320 0.000 0.000 0.216 201 A C 2.192 179.875 177.584 0.165 0.000 1.186 201 A CA 1.431 53.530 52.037 0.103 0.000 0.620 201 A CB -1.871 17.183 19.000 0.088 0.000 0.822 201 A HN 0.130 nan 8.150 nan 0.000 0.443 202 F N 0.760 120.736 119.950 0.043 0.000 2.126 202 F HA -0.097 4.430 4.527 0.000 0.000 0.299 202 F C 1.546 177.372 175.800 0.042 0.000 1.096 202 F CA 1.471 59.507 58.000 0.059 0.000 1.255 202 F CB -0.311 38.663 39.000 -0.043 0.000 0.997 202 F HN 0.114 nan 8.300 nan 0.000 0.479 203 L N -0.677 120.432 121.223 -0.190 0.000 2.675 203 L HA 0.022 4.362 4.340 0.000 0.000 0.239 203 L C 1.447 178.238 176.870 -0.130 0.000 1.151 203 L CA 1.095 55.702 54.840 -0.388 0.000 0.905 203 L CB -0.576 41.163 42.059 -0.534 0.000 1.057 203 L HN 0.307 nan 8.230 nan 0.000 0.435 204 T N -1.812 112.706 114.554 -0.059 0.000 3.207 204 T HA 0.157 4.507 4.350 0.000 0.000 0.277 204 T C 0.433 175.121 174.700 -0.021 0.000 0.865 204 T CA -0.258 61.835 62.100 -0.011 0.000 0.857 204 T CB 0.233 69.114 68.868 0.022 0.000 1.240 204 T HN -0.026 nan 8.240 nan 0.000 0.618 205 R N 1.748 122.241 120.500 -0.013 0.000 2.564 205 R HA 0.417 4.757 4.340 0.000 0.000 0.282 205 R C 0.736 176.965 176.300 -0.118 0.000 1.573 205 R CA -0.165 55.917 56.100 -0.031 0.000 1.588 205 R CB 0.555 30.865 30.300 0.016 0.000 1.154 205 R HN 0.173 nan 8.270 nan 0.000 0.606 206 S N 1.192 116.725 115.700 -0.278 0.000 2.474 206 S HA -0.128 4.342 4.470 0.000 0.000 0.235 206 S C 1.205 175.454 174.600 -0.585 0.000 0.997 206 S CA 1.478 59.224 58.200 -0.758 0.000 0.949 206 S CB 0.203 63.132 63.200 -0.451 0.000 0.766 206 S HN 0.534 nan 8.310 nan 0.000 0.517 207 D N 0.931 121.184 120.400 -0.245 0.000 2.371 207 D HA -0.056 4.584 4.640 0.000 0.000 0.221 207 D C 1.171 177.439 176.300 -0.053 0.000 0.986 207 D CA 0.417 54.343 54.000 -0.123 0.000 0.899 207 D CB -0.318 40.444 40.800 -0.064 0.000 0.902 207 D HN 0.472 nan 8.370 nan 0.000 0.530 208 L N -0.187 121.017 121.223 -0.031 0.000 2.857 208 L HA 0.202 4.542 4.340 0.000 0.000 0.249 208 L C 1.325 178.325 176.870 0.218 0.000 1.172 208 L CA -0.333 54.558 54.840 0.086 0.000 0.980 208 L CB -0.060 42.049 42.059 0.083 0.000 1.299 208 L HN -0.097 nan 8.230 nan 0.000 0.535 209 H N 0.370 119.502 119.070 0.103 0.000 2.421 209 H HA -0.016 4.540 4.556 0.000 0.000 0.298 209 H C 1.498 176.886 175.328 0.100 0.000 1.087 209 H CA 0.513 56.636 56.048 0.125 0.000 1.330 209 H CB -0.048 29.794 29.762 0.134 0.000 1.388 209 H HN 0.155 nan 8.280 nan 0.000 0.526 210 M N -1.127 118.604 119.600 0.218 0.000 7.319 210 M HA -0.363 4.117 4.480 0.000 0.000 0.104 210 M C 1.359 177.744 176.300 0.140 0.000 0.480 210 M CA 1.930 57.328 55.300 0.163 0.000 1.311 210 M CB -0.657 32.052 32.600 0.182 0.000 0.421 210 M HN 0.148 nan 8.290 nan 0.000 0.263 211 E N -0.026 120.248 120.200 0.123 0.000 2.385 211 E HA 0.363 4.713 4.350 0.000 0.000 0.194 211 E C 0.272 176.905 176.600 0.055 0.000 1.013 211 E CA 0.710 57.162 56.400 0.086 0.000 0.866 211 E CB 0.443 30.191 29.700 0.080 0.000 0.832 211 E HN 0.362 nan 8.360 nan 0.000 0.500 212 M N 0.266 119.906 119.600 0.068 0.000 2.471 212 M HA 0.329 4.809 4.480 0.000 0.000 0.284 212 M C -1.864 174.406 176.300 -0.050 0.000 1.203 212 M CA -0.982 54.297 55.300 -0.035 0.000 0.915 212 M CB 1.896 34.440 32.600 -0.093 0.000 1.734 212 M HN -0.116 nan 8.290 nan 0.000 0.485 213 V N 1.750 121.538 119.914 -0.211 0.000 2.769 213 V HA 0.826 4.946 4.120 0.000 0.000 0.312 213 V C -1.063 174.833 176.094 -0.329 0.000 1.061 213 V CA -0.725 61.406 62.300 -0.283 0.000 0.931 213 V CB 1.861 33.312 31.823 -0.619 0.000 1.010 213 V HN 1.008 nan 8.190 nan 0.000 0.433 214 R N 2.241 122.607 120.500 -0.224 0.000 2.585 214 R HA 0.556 4.896 4.340 0.000 0.000 0.278 214 R C -3.034 173.238 176.300 -0.047 0.000 1.663 214 R CA -1.284 54.721 56.100 -0.159 0.000 1.592 214 R CB 1.122 31.343 30.300 -0.132 0.000 1.200 214 R HN 0.605 nan 8.270 nan 0.000 0.611 215 P HA 0.235 nan 4.420 nan 0.000 0.286 215 P C -0.383 177.048 177.300 0.218 0.000 1.261 215 P CA -0.168 62.974 63.100 0.070 0.000 0.821 215 P CB 2.145 33.802 31.700 -0.072 0.000 1.013 216 G N 1.896 110.818 108.800 0.203 0.000 2.621 216 G HA2 -0.029 3.931 3.960 0.000 0.000 0.209 216 G HA3 -0.029 3.931 3.960 0.000 0.000 0.209 216 G C 1.190 176.054 174.900 -0.060 0.000 1.379 216 G CA -0.072 45.066 45.100 0.063 0.000 0.766 216 G HN 0.455 nan 8.290 nan 0.000 0.599 217 L N 1.750 123.019 121.223 0.076 0.000 2.054 217 L HA -0.233 4.107 4.340 0.000 0.000 0.220 217 L C 2.969 179.839 176.870 -0.001 0.000 1.081 217 L CA 2.924 57.807 54.840 0.072 0.000 0.780 217 L CB -1.020 40.986 42.059 -0.089 0.000 0.893 217 L HN 0.308 nan 8.230 nan 0.000 0.438 218 A N -1.049 121.739 122.820 -0.053 0.000 1.978 218 A HA -0.248 4.072 4.320 0.000 0.000 0.220 218 A C 1.989 179.402 177.584 -0.284 0.000 1.170 218 A CA 1.600 53.547 52.037 -0.150 0.000 0.636 218 A CB -0.904 17.985 19.000 -0.184 0.000 0.810 218 A HN 0.484 nan 8.150 nan 0.000 0.448 219 F N -1.719 117.955 119.950 -0.459 0.000 2.269 219 F HA -0.132 4.396 4.527 0.000 0.000 0.301 219 F C 1.503 176.902 175.800 -0.669 0.000 1.082 219 F CA 1.154 58.783 58.000 -0.617 0.000 1.360 219 F CB -0.338 38.143 39.000 -0.866 0.000 1.041 219 F HN 0.334 nan 8.300 nan 0.000 0.512 220 Y N -0.519 119.739 120.300 -0.070 0.000 2.461 220 Y HA 0.354 4.904 4.550 0.000 0.000 0.277 220 Y C 1.789 177.673 175.900 -0.025 0.000 1.182 220 Y CA -0.103 57.893 58.100 -0.173 0.000 1.276 220 Y CB -0.400 37.830 38.460 -0.384 0.000 1.087 220 Y HN 0.071 nan 8.280 nan 0.000 0.519 221 G N 0.576 109.400 108.800 0.040 0.000 2.147 221 G HA2 -0.266 3.694 3.960 0.000 0.000 0.244 221 G HA3 -0.266 3.694 3.960 0.000 0.000 0.244 221 G C -0.292 174.661 174.900 0.087 0.000 1.005 221 G CA 0.000 45.143 45.100 0.072 0.000 0.713 221 G HN 0.294 nan 8.290 nan 0.000 0.515 222 L N 0.114 121.379 121.223 0.069 0.000 2.334 222 L HA 0.589 4.929 4.340 0.000 0.000 0.276 222 L C 0.032 176.918 176.870 0.028 0.000 1.014 222 L CA -1.173 53.700 54.840 0.054 0.000 0.815 222 L CB 1.476 43.555 42.059 0.034 0.000 1.268 222 L HN -0.052 nan 8.230 nan 0.000 0.428 223 E N 2.739 122.972 120.200 0.054 0.000 2.229 223 E HA 0.196 4.546 4.350 0.000 0.000 0.283 223 E C -1.798 174.844 176.600 0.070 0.000 1.030 223 E CA -1.648 54.801 56.400 0.081 0.000 0.836 223 E CB 1.693 31.463 29.700 0.117 0.000 1.068 223 E HN 0.347 nan 8.360 nan 0.000 0.401 224 P HA -0.066 nan 4.420 nan 0.000 0.220 224 P C 0.332 177.718 177.300 0.142 0.000 1.152 224 P CA 0.535 63.719 63.100 0.140 0.000 0.812 224 P CB 0.510 32.304 31.700 0.157 0.000 0.792 225 V N -0.650 119.337 119.914 0.120 0.000 2.487 225 V HA 0.724 4.845 4.120 0.000 0.000 0.298 225 V C -0.686 175.459 176.094 0.086 0.000 1.028 225 V CA -1.457 60.903 62.300 0.101 0.000 0.860 225 V CB 1.142 33.022 31.823 0.094 0.000 0.991 225 V HN 0.073 nan 8.190 nan 0.000 0.427 226 A N 4.743 127.603 122.820 0.067 0.000 2.511 226 A HA 0.557 4.877 4.320 0.000 0.000 0.242 226 A C 1.501 179.108 177.584 0.038 0.000 1.069 226 A CA 0.709 52.776 52.037 0.051 0.000 0.763 226 A CB -0.114 18.912 19.000 0.042 0.000 1.001 226 A HN 2.597 nan 8.150 nan 0.000 0.498 227 G N 0.735 109.552 108.800 0.027 0.000 2.195 227 G HA2 -0.174 3.786 3.960 0.000 0.000 0.246 227 G HA3 -0.174 3.786 3.960 0.000 0.000 0.246 227 G C 0.006 174.896 174.900 -0.016 0.000 0.984 227 G CA 0.269 45.374 45.100 0.007 0.000 0.633 227 G HN 0.799 nan 8.290 nan 0.000 0.525 228 L N 1.406 122.623 121.223 -0.010 0.000 2.317 228 L HA 0.578 4.918 4.340 0.000 0.000 0.281 228 L C 0.406 177.160 176.870 -0.193 0.000 1.024 228 L CA -0.895 53.887 54.840 -0.096 0.000 0.810 228 L CB 1.512 43.583 42.059 0.021 0.000 1.240 228 L HN 0.501 nan 8.230 nan 0.000 0.427 229 E N 0.987 120.963 120.200 -0.375 0.000 2.191 229 E HA 0.417 4.767 4.350 0.000 0.000 0.274 229 E C -0.849 175.369 176.600 -0.637 0.000 0.948 229 E CA -0.636 55.572 56.400 -0.319 0.000 0.802 229 E CB 1.659 31.253 29.700 -0.177 0.000 1.137 229 E HN 0.622 nan 8.360 nan 0.000 0.397 230 H N 1.447 120.510 119.070 -0.011 0.000 3.726 230 H HA 0.281 4.837 4.556 0.000 0.000 0.262 230 H C 0.576 175.899 175.328 -0.008 0.000 1.181 230 H CA -0.118 55.913 56.048 -0.028 0.000 1.143 230 H CB 1.705 31.436 29.762 -0.051 0.000 1.627 230 H HN 0.875 nan 8.280 nan 0.000 0.750 231 G N 1.575 110.431 108.800 0.094 0.000 2.198 231 G HA2 -0.284 3.676 3.960 0.000 0.000 0.257 231 G HA3 -0.284 3.676 3.960 0.000 0.000 0.257 231 G C -0.069 174.957 174.900 0.209 0.000 1.042 231 G CA 0.176 45.352 45.100 0.126 0.000 0.791 231 G HN 0.255 nan 8.290 nan 0.000 0.502 232 L N -0.982 120.333 121.223 0.152 0.000 2.418 232 L HA 0.610 4.950 4.340 0.000 0.000 0.265 232 L C 0.399 177.356 176.870 0.146 0.000 1.143 232 L CA -0.572 54.356 54.840 0.148 0.000 0.809 232 L CB 1.051 43.158 42.059 0.080 0.000 1.124 232 L HN -0.078 nan 8.230 nan 0.000 0.456 233 K N 2.662 123.162 120.400 0.167 0.000 2.449 233 K HA 0.391 4.711 4.320 0.000 0.000 0.257 233 K C -2.473 174.193 176.600 0.110 0.000 0.989 233 K CA -1.940 54.404 56.287 0.094 0.000 0.916 233 K CB 1.351 33.864 32.500 0.021 0.000 1.136 233 K HN 0.078 nan 8.250 nan 0.000 0.439 234 P HA -0.068 nan 4.420 nan 0.000 0.264 234 P C -0.289 177.120 177.300 0.182 0.000 1.183 234 P CA 0.295 63.493 63.100 0.163 0.000 0.763 234 P CB 1.016 32.815 31.700 0.165 0.000 0.807 235 A N 3.519 126.494 122.820 0.258 0.000 2.229 235 A HA 0.200 4.520 4.320 0.000 0.000 0.211 235 A C 0.737 178.503 177.584 0.303 0.000 1.193 235 A CA 0.362 52.565 52.037 0.276 0.000 0.879 235 A CB -0.207 18.977 19.000 0.307 0.000 0.911 235 A HN 0.542 nan 8.150 nan 0.000 0.492 236 M N 0.952 120.754 119.600 0.335 0.000 2.364 236 M HA 0.504 4.984 4.480 0.000 0.000 0.334 236 M C -1.561 174.807 176.300 0.113 0.000 1.107 236 M CA 0.093 55.492 55.300 0.165 0.000 0.988 236 M CB 1.827 34.449 32.600 0.036 0.000 1.673 236 M HN 0.042 nan 8.290 nan 0.000 0.441 237 T N 3.941 118.466 114.554 -0.048 0.000 2.879 237 T HA 0.351 4.701 4.350 0.000 0.000 0.290 237 T C -1.977 172.568 174.700 -0.258 0.000 0.993 237 T CA -0.299 61.712 62.100 -0.149 0.000 0.975 237 T CB 0.881 69.716 68.868 -0.055 0.000 0.981 237 T HN 0.684 nan 8.240 nan 0.000 0.439 238 W N 5.394 126.199 121.300 -0.826 0.000 2.376 238 W HA 0.567 5.227 4.660 0.000 0.000 0.312 238 W C -0.301 175.968 176.519 -0.416 0.000 1.060 238 W CA -1.402 55.531 57.345 -0.687 0.000 1.221 238 W CB 0.407 29.243 29.460 -1.041 0.000 1.281 238 W HN 0.769 nan 8.180 nan 0.000 0.456 239 E N 4.299 124.381 120.200 -0.196 0.000 2.383 239 E HA 0.838 5.188 4.350 0.000 0.000 0.275 239 E C -1.700 174.758 176.600 -0.236 0.000 0.918 239 E CA -1.116 55.143 56.400 -0.234 0.000 0.764 239 E CB 1.825 31.448 29.700 -0.129 0.000 1.252 239 E HN 0.354 nan 8.360 nan 0.000 0.449 240 A N 2.044 124.727 122.820 -0.228 0.000 2.469 240 A HA 0.631 4.951 4.320 0.000 0.000 0.299 240 A C -1.084 176.410 177.584 -0.150 0.000 1.098 240 A CA -0.991 50.928 52.037 -0.197 0.000 0.737 240 A CB 1.565 20.410 19.000 -0.258 0.000 1.312 240 A HN 0.512 nan 8.150 nan 0.000 0.414 241 K N 1.013 121.335 120.400 -0.130 0.000 2.213 241 K HA 0.473 4.793 4.320 0.000 0.000 0.270 241 K C -0.803 175.719 176.600 -0.131 0.000 1.002 241 K CA -0.648 55.573 56.287 -0.111 0.000 0.868 241 K CB 1.864 34.313 32.500 -0.084 0.000 1.093 241 K HN 0.436 nan 8.250 nan 0.000 0.454 242 V N 3.143 122.977 119.914 -0.133 0.000 2.557 242 V HA -0.129 3.991 4.120 0.000 0.000 0.301 242 V C 1.636 177.658 176.094 -0.120 0.000 1.026 242 V CA 0.568 62.780 62.300 -0.147 0.000 1.137 242 V CB 0.760 32.498 31.823 -0.143 0.000 0.917 242 V HN 0.998 nan 8.190 nan 0.000 0.484 243 S N 3.907 119.533 115.700 -0.124 0.000 2.406 243 S HA 0.141 4.611 4.470 0.000 0.000 0.224 243 S C 0.404 174.958 174.600 -0.077 0.000 1.030 243 S CA 0.152 58.295 58.200 -0.094 0.000 0.958 243 S CB 0.283 63.426 63.200 -0.094 0.000 0.811 243 S HN 0.486 nan 8.310 nan 0.000 0.489 244 V N 0.992 120.858 119.914 -0.081 0.000 2.969 244 V HA 0.498 4.618 4.120 0.000 0.000 0.304 244 V C -1.242 174.818 176.094 -0.056 0.000 1.192 244 V CA -0.905 61.360 62.300 -0.058 0.000 0.962 244 V CB 2.203 34.000 31.823 -0.044 0.000 1.045 244 V HN 0.164 nan 8.190 nan 0.000 0.428 245 V N 3.358 123.252 119.914 -0.033 0.000 2.384 245 V HA 0.595 4.715 4.120 0.000 0.000 0.287 245 V C -0.264 175.860 176.094 0.050 0.000 1.020 245 V CA -0.668 61.627 62.300 -0.009 0.000 0.850 245 V CB 1.776 33.579 31.823 -0.034 0.000 0.987 245 V HN 0.814 nan 8.190 nan 0.000 0.436 246 K N 3.467 123.912 120.400 0.075 0.000 2.270 246 K HA 0.489 4.809 4.320 0.000 0.000 0.255 246 K C -0.574 176.090 176.600 0.107 0.000 0.936 246 K CA -0.420 55.911 56.287 0.073 0.000 0.809 246 K CB 1.719 34.230 32.500 0.019 0.000 1.131 246 K HN 0.720 nan 8.250 nan 0.000 0.427 247 Q N 4.369 124.182 119.800 0.023 0.000 2.271 247 Q HA 0.434 4.774 4.340 0.000 0.000 0.258 247 Q C -0.672 175.170 176.000 -0.262 0.000 0.936 247 Q CA -0.553 55.071 55.803 -0.299 0.000 0.909 247 Q CB 0.879 29.389 28.738 -0.380 0.000 1.253 247 Q HN 0.631 nan 8.270 nan 0.000 0.440 266 G N 1.206 109.839 108.800 -0.278 0.000 2.462 266 G HA2 0.705 4.665 3.960 0.000 0.000 0.319 266 G HA3 0.705 4.665 3.960 0.000 0.000 0.319 266 G C -0.922 173.686 174.900 -0.487 0.000 1.171 266 G CA -0.283 44.708 45.100 -0.181 0.000 0.920 266 G HN 0.170 nan 8.290 nan 0.000 0.499 267 F N -1.074 118.876 119.950 -0.001 0.000 2.613 267 F HA 0.597 5.124 4.527 0.000 0.000 0.310 267 F C 0.128 175.917 175.800 -0.017 0.000 1.085 267 F CA -0.868 57.123 58.000 -0.016 0.000 0.945 267 F CB 2.598 41.582 39.000 -0.027 0.000 1.298 267 F HN 0.502 nan 8.300 nan 0.000 0.455 268 V N -0.578 119.427 119.914 0.153 0.000 3.040 268 V HA 1.025 5.145 4.120 0.000 0.000 0.312 268 V C -1.167 174.943 176.094 0.026 0.000 1.115 268 V CA -1.120 61.221 62.300 0.068 0.000 0.998 268 V CB 1.451 33.296 31.823 0.036 0.000 1.042 268 V HN 1.110 nan 8.190 nan 0.000 0.433 269 A N 1.754 124.556 122.820 -0.031 0.000 2.386 269 A HA 0.888 5.208 4.320 0.000 0.000 0.311 269 A C -0.874 176.640 177.584 -0.116 0.000 1.068 269 A CA -0.728 51.258 52.037 -0.085 0.000 0.743 269 A CB 1.977 20.889 19.000 -0.147 0.000 1.258 269 A HN 1.397 nan 8.150 nan 0.000 0.429 270 V N 2.108 121.941 119.914 -0.136 0.000 2.394 270 V HA 0.530 4.650 4.120 0.000 0.000 0.282 270 V C 0.031 175.959 176.094 -0.276 0.000 1.031 270 V CA -0.483 61.705 62.300 -0.186 0.000 0.881 270 V CB 1.287 33.035 31.823 -0.125 0.000 0.982 270 V HN 0.997 nan 8.190 nan 0.000 0.451 271 V N 6.647 126.274 119.914 -0.478 0.000 2.384 271 V HA 0.590 4.710 4.120 0.000 0.000 0.287 271 V C -2.094 173.715 176.094 -0.475 0.000 1.020 271 V CA -2.289 59.691 62.300 -0.534 0.000 0.850 271 V CB 2.120 33.480 31.823 -0.772 0.000 0.987 271 V HN 0.790 nan 8.190 nan 0.000 0.436 272 P HA 0.231 nan 4.420 nan 0.000 0.235 272 P C -0.262 176.960 177.300 -0.129 0.000 1.670 272 P CA 0.440 63.437 63.100 -0.172 0.000 1.017 272 P CB -0.166 31.460 31.700 -0.125 0.000 1.945 273 A N 0.741 123.496 122.820 -0.108 0.000 2.465 273 A HA 0.712 5.032 4.320 0.000 0.000 0.292 273 A C -0.176 177.533 177.584 0.208 0.000 1.041 273 A CA -0.438 51.627 52.037 0.045 0.000 0.718 273 A CB 1.566 20.566 19.000 -0.000 0.000 1.266 273 A HN 0.360 nan 8.150 nan 0.000 0.403 274 G N -0.247 108.641 108.800 0.148 0.000 3.105 274 G HA2 0.506 4.466 3.960 0.000 0.000 0.277 274 G HA3 0.506 4.466 3.960 0.000 0.000 0.277 274 G C 0.370 175.341 174.900 0.119 0.000 1.375 274 G CA 0.056 45.223 45.100 0.112 0.000 0.962 274 G HN 1.253 nan 8.290 nan 0.000 0.541 275 Y N -1.660 118.734 120.300 0.156 0.000 2.483 275 Y HA 0.204 4.754 4.550 0.000 0.000 0.291 275 Y C 2.383 178.347 175.900 0.108 0.000 1.143 275 Y CA 1.060 59.234 58.100 0.123 0.000 1.289 275 Y CB -0.512 37.991 38.460 0.072 0.000 0.983 275 Y HN 0.317 nan 8.280 nan 0.000 0.556 276 A N 0.411 123.183 122.820 -0.082 0.000 2.167 276 A HA -0.063 4.257 4.320 0.000 0.000 0.214 276 A C 1.426 179.055 177.584 0.075 0.000 1.151 276 A CA 1.242 53.281 52.037 0.003 0.000 0.735 276 A CB -0.377 18.561 19.000 -0.102 0.000 0.802 276 A HN 0.553 nan 8.150 nan 0.000 0.467 277 D N -1.800 118.680 120.400 0.134 0.000 2.398 277 D HA 0.277 4.917 4.640 0.000 0.000 0.210 277 D C 1.232 177.711 176.300 0.300 0.000 1.094 277 D CA 0.974 55.104 54.000 0.217 0.000 0.839 277 D CB 0.755 41.716 40.800 0.269 0.000 0.963 277 D HN 0.535 nan 8.370 nan 0.000 0.506 278 G N 1.515 110.474 108.800 0.265 0.000 2.255 278 G HA2 -0.233 3.727 3.960 0.000 0.000 0.196 278 G HA3 -0.233 3.727 3.960 0.000 0.000 0.196 278 G C 0.250 175.362 174.900 0.354 0.000 0.998 278 G CA -0.092 45.137 45.100 0.215 0.000 0.656 278 G HN 0.177 nan 8.290 nan 0.000 0.490 279 M N 3.127 123.011 119.600 0.473 0.000 2.264 279 M HA 0.552 5.032 4.480 0.000 0.000 0.340 279 M C -2.319 174.135 176.300 0.257 0.000 1.420 279 M CA -2.502 53.026 55.300 0.381 0.000 1.254 279 M CB 0.407 33.184 32.600 0.294 0.000 1.575 279 M HN -0.051 nan 8.290 nan 0.000 0.452 280 P HA 0.078 nan 4.420 nan 0.000 0.266 280 P C -0.159 177.193 177.300 0.087 0.000 1.195 280 P CA 0.157 63.303 63.100 0.076 0.000 0.768 280 P CB 0.539 32.253 31.700 0.024 0.000 0.838 281 R N 1.447 121.948 120.500 0.001 0.000 2.148 281 R HA -0.123 4.217 4.340 0.000 0.000 0.227 281 R C 1.718 178.096 176.300 0.130 0.000 1.103 281 R CA 1.273 57.401 56.100 0.046 0.000 0.983 281 R CB -0.456 29.789 30.300 -0.091 0.000 0.874 281 R HN 0.705 nan 8.270 nan 0.000 0.451 282 H N -0.405 118.682 119.070 0.029 0.000 2.521 282 H HA 0.041 4.597 4.556 0.000 0.000 0.286 282 H C 1.775 177.122 175.328 0.032 0.000 1.034 282 H CA 0.248 56.307 56.048 0.017 0.000 1.278 282 H CB 0.217 29.975 29.762 -0.007 0.000 1.386 282 H HN 0.260 nan 8.280 nan 0.000 0.567 283 A N 1.113 124.034 122.820 0.169 0.000 2.209 283 A HA -0.110 4.210 4.320 0.000 0.000 0.212 283 A C 1.227 178.972 177.584 0.268 0.000 1.158 283 A CA -0.007 52.125 52.037 0.159 0.000 0.742 283 A CB -0.351 18.694 19.000 0.075 0.000 0.790 283 A HN 0.455 nan 8.150 nan 0.000 0.472 284 Q N -0.186 119.731 119.800 0.195 0.000 2.269 284 Q HA 0.250 4.590 4.340 0.000 0.000 0.300 284 Q C 1.106 177.161 176.000 0.092 0.000 1.070 284 Q CA 0.859 56.745 55.803 0.140 0.000 0.957 284 Q CB -0.129 28.679 28.738 0.116 0.000 1.131 284 Q HN 0.937 nan 8.270 nan 0.000 0.377 285 G N 3.864 112.685 108.800 0.035 0.000 2.180 285 G HA2 -0.326 3.634 3.960 0.000 0.000 0.263 285 G HA3 -0.326 3.634 3.960 0.000 0.000 0.263 285 G C 0.420 175.336 174.900 0.027 0.000 0.989 285 G CA 0.785 45.889 45.100 0.006 0.000 0.692 285 G HN 0.738 nan 8.290 nan 0.000 0.526 286 K N -1.164 119.295 120.400 0.098 0.000 2.355 286 K HA 0.416 4.736 4.320 0.000 0.000 0.198 286 K C 0.576 177.301 176.600 0.208 0.000 1.039 286 K CA 0.597 56.959 56.287 0.124 0.000 1.075 286 K CB 0.554 33.120 32.500 0.110 0.000 0.870 286 K HN 0.673 nan 8.250 nan 0.000 0.540 287 F N -1.848 118.120 119.950 0.031 0.000 2.715 287 F HA 0.637 5.164 4.527 0.000 0.000 0.318 287 F C -1.103 174.775 175.800 0.130 0.000 1.141 287 F CA -1.118 56.935 58.000 0.089 0.000 0.950 287 F CB 1.326 40.453 39.000 0.213 0.000 1.374 287 F HN -0.395 nan 8.300 nan 0.000 0.477 288 S N 0.697 116.502 115.700 0.175 0.000 2.570 288 S HA 0.758 5.228 4.470 0.000 0.000 0.286 288 S C -0.721 174.114 174.600 0.392 0.000 1.099 288 S CA -0.498 57.771 58.200 0.115 0.000 0.913 288 S CB 1.946 65.244 63.200 0.164 0.000 1.085 288 S HN 1.002 nan 8.310 nan 0.000 0.480 289 V N -0.323 119.785 119.914 0.324 0.000 3.096 289 V HA 0.960 5.080 4.120 0.000 0.000 0.319 289 V C -0.139 176.118 176.094 0.272 0.000 1.082 289 V CA -0.716 61.793 62.300 0.348 0.000 1.022 289 V CB 1.372 33.393 31.823 0.330 0.000 1.103 289 V HN 0.985 nan 8.190 nan 0.000 0.455 290 T N 0.312 114.981 114.554 0.191 0.000 2.809 290 T HA 0.719 5.069 4.350 0.000 0.000 0.284 290 T C -0.691 174.080 174.700 0.119 0.000 0.992 290 T CA -0.344 61.833 62.100 0.129 0.000 0.957 290 T CB 0.659 69.540 68.868 0.020 0.000 0.942 290 T HN 0.693 nan 8.240 nan 0.000 0.439 291 I N 3.307 123.995 120.570 0.196 0.000 2.354 291 I HA 0.299 4.469 4.170 0.000 0.000 0.286 291 I C -0.256 175.918 176.117 0.095 0.000 1.007 291 I CA -0.567 60.812 61.300 0.130 0.000 1.167 291 I CB 1.098 39.166 38.000 0.114 0.000 1.320 291 I HN 0.742 nan 8.210 nan 0.000 0.458 292 D N 5.395 125.811 120.400 0.026 0.000 2.800 292 D HA -0.186 4.454 4.640 0.000 0.000 0.232 292 D C 1.119 177.401 176.300 -0.030 0.000 1.137 292 D CA 1.470 55.468 54.000 -0.004 0.000 0.718 292 D CB -0.873 39.925 40.800 -0.003 0.000 1.084 292 D HN 1.148 nan 8.370 nan 0.000 0.432 293 G N -1.208 107.573 108.800 -0.031 0.000 2.179 293 G HA2 -0.319 3.641 3.960 0.000 0.000 0.260 293 G HA3 -0.319 3.641 3.960 0.000 0.000 0.260 293 G C 0.302 175.141 174.900 -0.101 0.000 0.977 293 G CA 0.524 45.585 45.100 -0.065 0.000 0.641 293 G HN 0.472 nan 8.290 nan 0.000 0.533 294 L N 0.882 122.045 121.223 -0.101 0.000 2.334 294 L HA 0.492 4.832 4.340 0.000 0.000 0.276 294 L C -0.503 176.217 176.870 -0.251 0.000 1.014 294 L CA -1.072 53.636 54.840 -0.219 0.000 0.815 294 L CB 1.399 43.236 42.059 -0.370 0.000 1.268 294 L HN -0.045 nan 8.230 nan 0.000 0.428 295 D N 1.442 121.661 120.400 -0.302 0.000 2.304 295 D HA 0.373 5.013 4.640 0.000 0.000 0.247 295 D C -1.172 174.829 176.300 -0.499 0.000 1.089 295 D CA 0.492 54.374 54.000 -0.195 0.000 0.910 295 D CB 0.987 41.787 40.800 -0.000 0.000 1.199 295 D HN 0.168 nan 8.370 nan 0.000 0.426 296 Y N 0.743 121.089 120.300 0.077 0.000 2.332 296 Y HA 0.236 4.786 4.550 0.000 0.000 0.325 296 Y C -2.134 173.784 175.900 0.030 0.000 1.054 296 Y CA -2.031 56.104 58.100 0.058 0.000 1.119 296 Y CB 2.296 40.788 38.460 0.054 0.000 1.168 296 Y HN 0.146 nan 8.280 nan 0.000 0.439 297 P HA -0.061 nan 4.420 nan 0.000 0.268 297 P C -0.558 176.710 177.300 -0.054 0.000 1.204 297 P CA -0.101 62.994 63.100 -0.009 0.000 0.768 297 P CB 1.310 33.013 31.700 0.004 0.000 0.842 298 Q N 2.976 122.608 119.800 -0.278 0.000 2.352 298 Q HA 0.294 4.634 4.340 0.000 0.000 0.260 298 Q C -0.837 175.104 176.000 -0.098 0.000 0.976 298 Q CA -0.117 55.537 55.803 -0.249 0.000 0.881 298 Q CB 0.863 29.112 28.738 -0.815 0.000 1.235 298 Q HN 0.400 nan 8.270 nan 0.000 0.419 299 V N -0.193 119.733 119.914 0.020 0.000 3.007 299 V HA 0.928 5.048 4.120 0.000 0.000 0.311 299 V C 0.196 176.333 176.094 0.072 0.000 1.120 299 V CA 0.067 62.389 62.300 0.036 0.000 0.980 299 V CB 1.049 32.898 31.823 0.042 0.000 1.033 299 V HN 1.115 nan 8.190 nan 0.000 0.429 300 G N 2.694 111.532 108.800 0.062 0.000 2.693 300 G HA2 -0.147 3.813 3.960 0.000 0.000 0.226 300 G HA3 -0.147 3.813 3.960 0.000 0.000 0.226 300 G C -0.347 174.612 174.900 0.099 0.000 1.354 300 G CA -0.044 45.101 45.100 0.075 0.000 0.873 300 G HN 1.202 nan 8.290 nan 0.000 0.562 301 R N -0.845 119.720 120.500 0.108 0.000 2.390 301 R HA 0.474 4.814 4.340 0.000 0.000 0.291 301 R C -0.005 176.406 176.300 0.184 0.000 1.070 301 R CA -0.686 55.493 56.100 0.131 0.000 1.014 301 R CB 1.392 31.762 30.300 0.115 0.000 1.007 301 R HN 0.363 nan 8.270 nan 0.000 0.466 302 V N 3.702 123.745 119.914 0.216 0.000 2.455 302 V HA 0.053 4.173 4.120 0.000 0.000 0.273 302 V C 0.585 176.887 176.094 0.348 0.000 1.045 302 V CA -0.247 62.229 62.300 0.293 0.000 0.976 302 V CB 0.802 32.796 31.823 0.286 0.000 0.993 302 V HN 0.866 nan 8.190 nan 0.000 0.475 303 C N 4.389 123.863 119.300 0.289 0.000 2.464 303 C HA 0.294 4.754 4.460 0.000 0.000 0.398 303 C C 2.029 176.973 174.990 -0.076 0.000 1.451 303 C CA -0.440 58.725 59.018 0.245 0.000 1.986 303 C CB 1.286 29.102 27.740 0.126 0.000 2.004 303 C HN 0.998 nan 8.230 nan 0.000 0.530 304 M N 0.895 120.238 119.600 -0.428 0.000 2.117 304 M HA -0.130 4.350 4.480 0.000 0.000 0.262 304 M C 0.866 176.882 176.300 -0.473 0.000 1.065 304 M CA 1.965 56.629 55.300 -1.060 0.000 1.114 304 M CB -0.133 32.124 32.600 -0.571 0.000 1.361 304 M HN 0.676 nan 8.290 nan 0.000 0.408 305 D N -0.421 119.857 120.400 -0.205 0.000 2.441 305 D HA 0.096 4.736 4.640 0.000 0.000 0.210 305 D C -0.030 176.243 176.300 -0.045 0.000 1.102 305 D CA 0.233 54.172 54.000 -0.102 0.000 0.840 305 D CB 0.499 41.254 40.800 -0.075 0.000 0.990 305 D HN 0.578 nan 8.370 nan 0.000 0.505 306 Q N -0.088 119.709 119.800 -0.004 0.000 2.687 306 Q HA 0.508 4.848 4.340 0.000 0.000 0.295 306 Q C -1.395 174.699 176.000 0.157 0.000 0.920 306 Q CA -1.128 54.681 55.803 0.010 0.000 0.766 306 Q CB 1.445 30.138 28.738 -0.074 0.000 1.467 306 Q HN -0.007 nan 8.270 nan 0.000 0.415 307 F N -1.737 118.233 119.950 0.032 0.000 2.664 307 F HA 0.896 5.423 4.527 0.000 0.000 0.317 307 F C -1.602 174.216 175.800 0.030 0.000 1.108 307 F CA -1.193 56.844 58.000 0.062 0.000 0.957 307 F CB 1.281 40.356 39.000 0.126 0.000 1.365 307 F HN 0.370 nan 8.300 nan 0.000 0.475 308 V N 2.525 122.591 119.914 0.253 0.000 2.815 308 V HA 0.670 4.790 4.120 0.000 0.000 0.314 308 V C -0.113 176.086 176.094 0.174 0.000 1.064 308 V CA -0.881 61.475 62.300 0.092 0.000 0.952 308 V CB 1.805 33.667 31.823 0.065 0.000 1.020 308 V HN 0.902 nan 8.190 nan 0.000 0.439 309 I N 0.331 120.947 120.570 0.077 0.000 2.689 309 I HA 0.838 5.008 4.170 0.000 0.000 0.299 309 I C -0.074 176.086 176.117 0.072 0.000 1.059 309 I CA -0.572 60.786 61.300 0.096 0.000 1.055 309 I CB 2.533 40.601 38.000 0.113 0.000 1.243 309 I HN 0.618 nan 8.210 nan 0.000 0.425 310 S N 5.138 120.902 115.700 0.107 0.000 2.457 310 S HA 0.541 5.011 4.470 0.000 0.000 0.289 310 S C 0.321 175.042 174.600 0.201 0.000 1.163 310 S CA -0.826 57.447 58.200 0.121 0.000 1.078 310 S CB 1.478 64.741 63.200 0.106 0.000 0.987 310 S HN 0.745 nan 8.310 nan 0.000 0.482 311 L N 2.687 124.010 121.223 0.166 0.000 2.607 311 L HA 0.336 4.676 4.340 0.000 0.000 0.228 311 L C 1.736 178.764 176.870 0.263 0.000 1.123 311 L CA 0.215 55.173 54.840 0.195 0.000 0.890 311 L CB -1.274 40.782 42.059 -0.005 0.000 1.103 311 L HN 1.140 nan 8.230 nan 0.000 0.468 312 G N 2.249 111.182 108.800 0.221 0.000 2.556 312 G HA2 -0.385 3.575 3.960 0.000 0.000 0.283 312 G HA3 -0.385 3.575 3.960 0.000 0.000 0.283 312 G C 0.452 175.506 174.900 0.258 0.000 1.177 312 G CA 0.371 45.584 45.100 0.188 0.000 0.978 312 G HN 0.495 nan 8.290 nan 0.000 0.554 313 D N 1.447 121.975 120.400 0.213 0.000 2.328 313 D HA 0.088 4.728 4.640 0.000 0.000 0.226 313 D C 0.958 177.346 176.300 0.147 0.000 1.066 313 D CA 0.610 54.783 54.000 0.289 0.000 0.861 313 D CB -0.467 40.427 40.800 0.157 0.000 0.912 313 D HN 0.786 nan 8.370 nan 0.000 0.521 314 N N 1.494 120.230 118.700 0.060 0.000 2.688 314 N HA -0.158 4.582 4.740 0.000 0.000 0.258 314 N C -1.470 173.921 175.510 -0.198 0.000 1.016 314 N CA 0.680 53.643 53.050 -0.145 0.000 0.747 314 N CB -0.554 37.605 38.487 -0.546 0.000 0.895 314 N HN 0.228 nan 8.380 nan 0.000 0.543 315 P HA -0.127 nan 4.420 nan 0.000 0.222 315 P C 0.360 177.417 177.300 -0.406 0.000 1.147 315 P CA 1.288 64.192 63.100 -0.327 0.000 0.790 315 P CB 0.002 31.457 31.700 -0.409 0.000 0.780 316 H N -0.818 118.262 119.070 0.016 0.000 2.526 316 H HA 0.261 4.817 4.556 0.000 0.000 0.274 316 H C 1.297 176.602 175.328 -0.038 0.000 0.999 316 H CA 0.653 56.711 56.048 0.016 0.000 1.157 316 H CB -0.360 29.456 29.762 0.091 0.000 1.407 316 H HN 0.174 nan 8.280 nan 0.000 0.568 317 G N 1.729 110.493 108.800 -0.061 0.000 2.323 317 G HA2 -0.295 3.665 3.960 0.000 0.000 0.292 317 G HA3 -0.295 3.665 3.960 0.000 0.000 0.292 317 G C 0.315 175.150 174.900 -0.108 0.000 1.040 317 G CA 0.370 45.400 45.100 -0.117 0.000 0.942 317 G HN 0.248 nan 8.290 nan 0.000 0.506 318 V N 0.002 119.841 119.914 -0.126 0.000 2.617 318 V HA 0.257 4.377 4.120 0.000 0.000 0.304 318 V C 0.822 176.820 176.094 -0.160 0.000 1.040 318 V CA 0.747 62.956 62.300 -0.153 0.000 1.149 318 V CB 0.890 32.548 31.823 -0.276 0.000 0.914 318 V HN 0.576 nan 8.190 nan 0.000 0.487 319 E N 2.220 122.348 120.200 -0.121 0.000 2.378 319 E HA 0.713 5.063 4.350 0.000 0.000 0.265 319 E C -0.373 176.171 176.600 -0.093 0.000 0.932 319 E CA -1.039 55.300 56.400 -0.102 0.000 0.795 319 E CB 1.889 31.542 29.700 -0.078 0.000 1.296 319 E HN 0.774 nan 8.360 nan 0.000 0.438 320 A N 0.254 123.027 122.820 -0.077 0.000 2.531 320 A HA 0.408 4.728 4.320 0.000 0.000 0.236 320 A C 1.133 178.676 177.584 -0.068 0.000 1.062 320 A CA 1.070 53.063 52.037 -0.074 0.000 0.760 320 A CB -0.594 18.370 19.000 -0.059 0.000 0.995 320 A HN 0.873 nan 8.150 nan 0.000 0.501 321 G N 0.210 108.966 108.800 -0.073 0.000 2.213 321 G HA2 0.165 4.125 3.960 0.000 0.000 0.236 321 G HA3 0.165 4.125 3.960 0.000 0.000 0.236 321 G C 0.625 175.485 174.900 -0.066 0.000 0.991 321 G CA 0.414 45.475 45.100 -0.064 0.000 0.629 321 G HN 2.230 nan 8.290 nan 0.000 0.517 322 A N 0.470 123.244 122.820 -0.076 0.000 2.462 322 A HA 0.576 4.896 4.320 0.000 0.000 0.243 322 A C 0.564 178.103 177.584 -0.075 0.000 1.076 322 A CA 0.506 52.500 52.037 -0.072 0.000 0.773 322 A CB 0.247 19.195 19.000 -0.087 0.000 1.010 322 A HN 0.422 nan 8.150 nan 0.000 0.493 323 K N 1.319 121.684 120.400 -0.059 0.000 2.312 323 K HA 0.423 4.743 4.320 0.000 0.000 0.287 323 K C -0.146 176.423 176.600 -0.051 0.000 1.062 323 K CA 0.197 56.448 56.287 -0.060 0.000 0.934 323 K CB 1.130 33.601 32.500 -0.047 0.000 1.027 323 K HN 0.698 nan 8.250 nan 0.000 0.478 324 A N 3.441 126.220 122.820 -0.068 0.000 2.256 324 A HA 0.314 4.634 4.320 0.000 0.000 0.317 324 A C -0.308 177.247 177.584 -0.048 0.000 1.318 324 A CA -0.744 51.271 52.037 -0.037 0.000 0.894 324 A CB 0.640 19.609 19.000 -0.051 0.000 1.165 324 A HN 0.485 nan 8.150 nan 0.000 0.525 325 V N 5.236 125.142 119.914 -0.012 0.000 2.455 325 V HA 0.082 4.202 4.120 0.000 0.000 0.273 325 V C 1.203 177.293 176.094 -0.006 0.000 1.045 325 V CA 0.219 62.496 62.300 -0.039 0.000 0.976 325 V CB 0.623 32.438 31.823 -0.012 0.000 0.993 325 V HN 0.912 nan 8.190 nan 0.000 0.475 326 I N 4.893 125.390 120.570 -0.122 0.000 2.400 326 I HA 0.109 4.279 4.170 0.000 0.000 0.248 326 I C 0.463 176.515 176.117 -0.107 0.000 1.109 326 I CA 1.203 62.422 61.300 -0.136 0.000 1.425 326 I CB 0.141 37.899 38.000 -0.404 0.000 1.094 326 I HN 0.709 nan 8.210 nan 0.000 0.425 327 F N -0.306 119.562 119.950 -0.137 0.000 2.690 327 F HA 0.700 5.227 4.527 0.000 0.000 0.311 327 F C -0.489 175.330 175.800 0.032 0.000 1.111 327 F CA -0.505 57.450 58.000 -0.075 0.000 1.003 327 F CB 0.323 39.190 39.000 -0.221 0.000 1.283 327 F HN 0.055 nan 8.300 nan 0.000 0.442 328 G N 1.701 110.683 108.800 0.303 0.000 2.265 328 G HA2 0.095 4.055 3.960 0.000 0.000 0.246 328 G HA3 0.095 4.055 3.960 0.000 0.000 0.246 328 G C -1.267 173.697 174.900 0.108 0.000 1.299 328 G CA -0.461 44.754 45.100 0.192 0.000 1.117 328 G HN 1.153 nan 8.290 nan 0.000 0.485 329 E N 0.954 121.191 120.200 0.062 0.000 2.452 329 E HA 0.285 4.635 4.350 0.000 0.000 0.261 329 E C 0.640 177.249 176.600 0.015 0.000 0.987 329 E CA 0.589 57.012 56.400 0.038 0.000 0.926 329 E CB -0.010 29.706 29.700 0.026 0.000 0.934 329 E HN 0.551 nan 8.360 nan 0.000 0.452 330 N N 1.697 120.401 118.700 0.005 0.000 2.741 330 N HA -0.178 4.562 4.740 0.000 0.000 0.250 330 N C -0.348 175.146 175.510 -0.028 0.000 1.115 330 N CA 1.190 54.231 53.050 -0.015 0.000 0.724 330 N CB -1.335 37.143 38.487 -0.015 0.000 1.090 330 N HN 0.633 nan 8.380 nan 0.000 0.558 331 G N -1.909 106.878 108.800 -0.021 0.000 2.731 331 G HA2 0.430 4.390 3.960 0.000 0.000 0.309 331 G HA3 0.430 4.390 3.960 0.000 0.000 0.309 331 G C -1.268 173.607 174.900 -0.042 0.000 1.273 331 G CA -0.672 44.401 45.100 -0.047 0.000 0.798 331 G HN 0.193 nan 8.290 nan 0.000 0.509 332 H N 1.064 120.220 119.070 0.142 0.000 2.652 332 H HA 0.256 4.812 4.556 0.000 0.000 0.349 332 H C -0.083 175.367 175.328 0.204 0.000 1.099 332 H CA 0.299 56.448 56.048 0.169 0.000 1.417 332 H CB 1.367 31.258 29.762 0.215 0.000 1.457 332 H HN 0.661 nan 8.280 nan 0.000 0.568 333 D N 0.665 121.243 120.400 0.297 0.000 2.371 333 D HA 0.129 4.769 4.640 0.000 0.000 0.242 333 D C 1.215 177.652 176.300 0.229 0.000 1.218 333 D CA -0.224 53.928 54.000 0.253 0.000 0.945 333 D CB 0.580 41.488 40.800 0.180 0.000 1.137 333 D HN 0.430 nan 8.370 nan 0.000 0.464 334 A N 0.535 123.440 122.820 0.143 0.000 1.948 334 A HA -0.208 4.112 4.320 0.000 0.000 0.220 334 A C 2.111 179.689 177.584 -0.011 0.000 1.177 334 A CA 2.289 54.258 52.037 -0.113 0.000 0.636 334 A CB -1.339 17.573 19.000 -0.146 0.000 0.815 334 A HN 0.689 nan 8.150 nan 0.000 0.449 335 T N -0.557 114.029 114.554 0.053 0.000 2.737 335 T HA -0.138 4.212 4.350 0.000 0.000 0.265 335 T C 1.685 176.424 174.700 0.064 0.000 1.038 335 T CA 1.650 63.782 62.100 0.054 0.000 1.144 335 T CB -0.433 68.475 68.868 0.066 0.000 0.866 335 T HN 0.735 nan 8.240 nan 0.000 0.434 336 D N 0.207 120.672 120.400 0.109 0.000 2.104 336 D HA -0.120 4.520 4.640 0.000 0.000 0.194 336 D C 1.800 178.155 176.300 0.092 0.000 0.994 336 D CA 0.944 55.005 54.000 0.101 0.000 0.830 336 D CB -0.314 40.582 40.800 0.160 0.000 0.959 336 D HN 0.392 nan 8.370 nan 0.000 0.452 337 F N 0.506 120.448 119.950 -0.014 0.000 2.134 337 F HA -0.139 4.388 4.527 0.000 0.000 0.299 337 F C 2.167 177.917 175.800 -0.084 0.000 1.097 337 F CA 1.426 59.399 58.000 -0.045 0.000 1.264 337 F CB -0.193 38.772 39.000 -0.057 0.000 1.001 337 F HN 0.063 nan 8.300 nan 0.000 0.479 338 A N 0.957 123.718 122.820 -0.097 0.000 1.865 338 A HA -0.274 4.046 4.320 0.000 0.000 0.217 338 A C 2.064 179.558 177.584 -0.150 0.000 1.191 338 A CA 1.985 53.926 52.037 -0.159 0.000 0.623 338 A CB -1.110 17.859 19.000 -0.052 0.000 0.826 338 A HN 0.660 nan 8.150 nan 0.000 0.444 339 E N -0.910 119.242 120.200 -0.079 0.000 2.150 339 E HA -0.186 4.164 4.350 0.000 0.000 0.193 339 E C 1.934 178.482 176.600 -0.088 0.000 0.985 339 E CA 0.751 57.115 56.400 -0.060 0.000 0.814 339 E CB -0.316 29.372 29.700 -0.020 0.000 0.752 339 E HN 0.372 nan 8.360 nan 0.000 0.466 340 R N 0.321 120.747 120.500 -0.123 0.000 2.115 340 R HA -0.019 4.321 4.340 0.000 0.000 0.230 340 R C 1.631 177.835 176.300 -0.160 0.000 1.111 340 R CA 0.679 56.711 56.100 -0.114 0.000 0.976 340 R CB -0.266 29.981 30.300 -0.088 0.000 0.870 340 R HN 0.234 nan 8.270 nan 0.000 0.445 341 L N 0.880 121.934 121.223 -0.281 0.000 2.629 341 L HA 0.045 4.385 4.340 0.000 0.000 0.230 341 L C -0.100 176.684 176.870 -0.144 0.000 1.151 341 L CA 0.255 54.938 54.840 -0.262 0.000 0.924 341 L CB -0.718 41.069 42.059 -0.455 0.000 1.137 341 L HN 0.153 nan 8.230 nan 0.000 0.457 342 D N -0.864 119.471 120.400 -0.108 0.000 2.699 342 D HA -0.219 4.421 4.640 0.000 0.000 0.239 342 D C 0.309 176.575 176.300 -0.055 0.000 1.136 342 D CA 1.248 55.209 54.000 -0.065 0.000 0.668 342 D CB -0.593 40.177 40.800 -0.050 0.000 1.060 342 D HN 0.346 nan 8.370 nan 0.000 0.429 343 T N -1.665 112.849 114.554 -0.065 0.000 2.598 343 T HA 0.707 5.057 4.350 0.000 0.000 0.289 343 T C -0.694 173.998 174.700 -0.014 0.000 1.056 343 T CA -0.251 61.825 62.100 -0.040 0.000 1.088 343 T CB 0.713 69.550 68.868 -0.053 0.000 1.519 343 T HN 0.398 nan 8.240 nan 0.000 0.488 344 I N 0.367 120.952 120.570 0.024 0.000 2.797 344 I HA 0.532 4.702 4.170 0.000 0.000 0.307 344 I C 1.346 177.526 176.117 0.104 0.000 1.033 344 I CA -1.098 60.258 61.300 0.093 0.000 1.071 344 I CB 2.104 40.212 38.000 0.179 0.000 1.255 344 I HN 0.924 nan 8.210 nan 0.000 0.445 345 N N 1.886 120.649 118.700 0.104 0.000 2.272 345 N HA -0.248 4.492 4.740 0.000 0.000 0.185 345 N C 1.174 176.721 175.510 0.062 0.000 1.014 345 N CA 1.282 54.350 53.050 0.030 0.000 0.870 345 N CB -0.451 38.034 38.487 -0.004 0.000 0.975 345 N HN 0.719 nan 8.380 nan 0.000 0.433 346 Y N 1.428 121.763 120.300 0.057 0.000 2.128 346 Y HA -0.191 4.359 4.550 0.000 0.000 0.284 346 Y C 2.750 178.642 175.900 -0.014 0.000 1.154 346 Y CA 1.617 59.756 58.100 0.065 0.000 1.149 346 Y CB -0.359 38.134 38.460 0.055 0.000 0.976 346 Y HN 0.247 nan 8.280 nan 0.000 0.505 347 E N 0.262 120.550 120.200 0.147 0.000 2.107 347 E HA -0.149 4.201 4.350 0.000 0.000 0.191 347 E C 2.223 178.818 176.600 -0.008 0.000 0.982 347 E CA 1.399 57.823 56.400 0.039 0.000 0.809 347 E CB -0.076 29.634 29.700 0.018 0.000 0.756 347 E HN 0.343 nan 8.360 nan 0.000 0.459 348 V N -0.138 119.755 119.914 -0.034 0.000 2.343 348 V HA -0.195 3.925 4.120 0.000 0.000 0.247 348 V C 2.438 178.455 176.094 -0.128 0.000 1.051 348 V CA 1.651 63.897 62.300 -0.091 0.000 1.036 348 V CB -1.189 30.526 31.823 -0.181 0.000 0.654 348 V HN 0.310 nan 8.190 nan 0.000 0.451 349 V N -2.224 117.640 119.914 -0.085 0.000 2.759 349 V HA -0.119 4.001 4.120 0.000 0.000 0.256 349 V C 2.292 178.353 176.094 -0.055 0.000 1.080 349 V CA 1.837 64.145 62.300 0.013 0.000 1.101 349 V CB -1.706 30.192 31.823 0.124 0.000 0.698 349 V HN 0.584 nan 8.190 nan 0.000 0.477 350 C N 0.014 119.278 119.300 -0.060 0.000 2.594 350 C HA 0.225 4.685 4.460 0.000 0.000 0.265 350 C C 2.811 177.726 174.990 -0.125 0.000 1.351 350 C CA -0.032 58.933 59.018 -0.089 0.000 1.744 350 C CB -1.197 26.499 27.740 -0.073 0.000 1.890 350 C HN 0.506 nan 8.230 nan 0.000 0.551 351 R N 1.303 121.713 120.500 -0.150 0.000 2.062 351 R HA 0.003 4.343 4.340 0.000 0.000 0.229 351 R C -1.624 174.455 176.300 -0.368 0.000 1.128 351 R CA 0.639 56.625 56.100 -0.190 0.000 0.960 351 R CB -2.234 27.999 30.300 -0.111 0.000 0.855 351 R HN 0.299 nan 8.270 nan 0.000 0.432 352 P HA -0.016 nan 4.420 nan 0.000 0.257 352 P C -0.097 176.992 177.300 -0.352 0.000 1.189 352 P CA 1.085 63.610 63.100 -0.958 0.000 0.780 352 P CB 0.617 31.516 31.700 -1.335 0.000 0.772 353 T N 1.444 115.922 114.554 -0.127 0.000 2.606 353 T HA 0.626 4.976 4.350 0.000 0.000 0.289 353 T C 0.652 175.382 174.700 0.051 0.000 1.113 353 T CA 0.417 62.498 62.100 -0.033 0.000 1.106 353 T CB 0.527 69.380 68.868 -0.026 0.000 1.611 353 T HN 0.466 nan 8.240 nan 0.000 0.471 354 G N 1.585 110.410 108.800 0.040 0.000 2.602 354 G HA2 -0.305 3.655 3.960 0.000 0.000 0.310 354 G HA3 -0.305 3.655 3.960 0.000 0.000 0.310 354 G C 0.606 175.534 174.900 0.047 0.000 1.183 354 G CA 1.107 46.237 45.100 0.049 0.000 0.979 354 G HN 0.786 nan 8.290 nan 0.000 0.545 355 R N 2.042 122.577 120.500 0.059 0.000 2.276 355 R HA 0.235 4.575 4.340 0.000 0.000 0.203 355 R C 1.750 178.087 176.300 0.062 0.000 1.017 355 R CA 1.125 57.253 56.100 0.046 0.000 1.010 355 R CB -0.842 29.478 30.300 0.033 0.000 0.900 355 R HN 0.900 nan 8.270 nan 0.000 0.469 356 T N -1.414 113.204 114.554 0.106 0.000 2.871 356 T HA 0.181 4.531 4.350 0.000 0.000 0.296 356 T C 0.345 175.073 174.700 0.046 0.000 0.998 356 T CA -0.477 61.702 62.100 0.132 0.000 1.162 356 T CB 0.682 69.666 68.868 0.194 0.000 0.947 356 T HN -0.201 nan 8.240 nan 0.000 0.536 357 V N 4.451 124.381 119.914 0.027 0.000 2.472 357 V HA 0.466 4.586 4.120 0.000 0.000 0.290 357 V C 0.674 176.732 176.094 -0.060 0.000 1.037 357 V CA -1.103 61.188 62.300 -0.015 0.000 0.908 357 V CB 1.565 33.380 31.823 -0.013 0.000 0.985 357 V HN 0.943 nan 8.190 nan 0.000 0.454 358 R N 2.935 123.371 120.500 -0.106 0.000 2.221 358 R HA 0.671 5.011 4.340 0.000 0.000 0.327 358 R C -0.409 175.688 176.300 -0.338 0.000 1.033 358 R CA -0.147 55.813 56.100 -0.233 0.000 0.887 358 R CB 0.875 31.029 30.300 -0.244 0.000 1.057 358 R HN 0.881 nan 8.270 nan 0.000 0.455 359 A N 4.638 127.233 122.820 -0.374 0.000 2.355 359 A HA 0.440 4.760 4.320 0.000 0.000 0.317 359 A C -1.620 175.713 177.584 -0.419 0.000 1.094 359 A CA -0.621 51.229 52.037 -0.311 0.000 0.764 359 A CB 0.813 19.739 19.000 -0.123 0.000 1.230 359 A HN 0.724 nan 8.150 nan 0.000 0.448 360 Y N 2.150 122.468 120.300 0.029 0.000 2.350 360 Y HA 0.453 5.003 4.550 0.000 0.000 0.340 360 Y C 0.832 176.754 175.900 0.037 0.000 1.006 360 Y CA 0.139 58.263 58.100 0.040 0.000 1.166 360 Y CB 0.702 39.187 38.460 0.042 0.000 1.168 360 Y HN 0.682 nan 8.280 nan 0.000 0.502 361 V N 0.000 120.009 119.914 0.158 0.000 2.409 361 V HA 0.000 4.120 4.120 0.000 0.000 0.244 361 V CA 0.000 62.363 62.300 0.105 0.000 1.235 361 V CB 0.000 31.889 31.823 0.111 0.000 1.184 361 V HN 0.000 nan 8.190 nan 0.000 0.556