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 3boh_1_B DATA FIRST_RESID 10 DATA SEQUENCE SHMSLTPDQI VAALQERGWQ AEIVTEFSLL NEMVDVDPQG ILKCVDGRGS DATA SEQUENCE DNTQFCGPKM PGGIYAIAHN RGVTTLEGLK QITKEVASKG HVPSVHGDHS DATA SEQUENCE SDMLGCGFFK LWVTGRFDDM GYPRPQFDAD QGAKAVENAG GVIEMHHGSH DATA SEQUENCE AEKVVYINLV ENKTLEPDED DQRFIVDGWA AGKFGLDVPK FLIAAAATVE DATA SEQUENCE MLGGPKKAKI VIP 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.463 174.600 -0.228 0.000 1.055 10 S CA 0.000 58.095 58.200 -0.176 0.000 1.107 10 S CB 0.000 63.166 63.200 -0.057 0.000 0.593 11 H N 1.063 120.133 119.070 0.001 0.000 2.610 11 H HA 0.326 4.884 4.556 0.004 0.000 0.336 11 H C 0.839 176.171 175.328 0.007 0.000 1.087 11 H CA -0.366 55.685 56.048 0.006 0.000 1.405 11 H CB 0.823 30.589 29.762 0.006 0.000 1.460 11 H HN 0.496 nan 8.280 nan 0.000 0.538 12 M N 1.692 121.363 119.600 0.119 0.000 2.476 12 M HA -0.172 4.306 4.480 -0.004 0.000 0.262 12 M C 1.830 178.179 176.300 0.082 0.000 1.079 12 M CA 1.078 56.426 55.300 0.080 0.000 1.104 12 M CB -0.899 31.748 32.600 0.079 0.000 1.409 12 M HN 0.853 nan 8.290 nan 0.000 0.467 13 S N -0.109 115.652 115.700 0.100 0.000 2.427 13 S HA -0.254 4.214 4.470 -0.004 0.000 0.239 13 S C 0.438 175.062 174.600 0.039 0.000 1.316 13 S CA 1.327 59.564 58.200 0.061 0.000 1.695 13 S CB -2.014 61.219 63.200 0.054 0.000 2.284 13 S HN 0.557 nan 8.310 nan 0.000 0.684 14 L N 2.781 124.031 121.223 0.044 0.000 2.289 14 L HA 0.560 4.897 4.340 -0.004 0.000 0.285 14 L C 1.016 177.907 176.870 0.035 0.000 1.049 14 L CA -0.201 54.658 54.840 0.032 0.000 0.804 14 L CB 1.555 43.632 42.059 0.029 0.000 1.195 14 L HN 0.510 nan 8.230 nan 0.000 0.428 15 T N -0.643 113.927 114.554 0.026 0.000 2.816 15 T HA 0.255 4.602 4.350 -0.004 0.000 0.282 15 T C -1.948 172.769 174.700 0.028 0.000 0.993 15 T CA -1.631 60.486 62.100 0.028 0.000 0.994 15 T CB 1.301 70.181 68.868 0.021 0.000 1.025 15 T HN 0.306 nan 8.240 nan 0.000 0.529 16 P HA -0.057 nan 4.420 nan 0.000 0.216 16 P C 1.147 178.460 177.300 0.022 0.000 1.150 16 P CA 0.911 64.032 63.100 0.034 0.000 0.837 16 P CB 0.010 31.735 31.700 0.042 0.000 0.786 17 D N -0.738 119.674 120.400 0.020 0.000 2.144 17 D HA -0.166 4.472 4.640 -0.004 0.000 0.199 17 D C 2.004 178.308 176.300 0.006 0.000 0.984 17 D CA 1.147 55.156 54.000 0.015 0.000 0.834 17 D CB -0.410 40.399 40.800 0.015 0.000 0.955 17 D HN 0.332 nan 8.370 nan 0.000 0.465 18 Q N -0.041 119.762 119.800 0.005 0.000 2.167 18 Q HA -0.040 4.297 4.340 -0.004 0.000 0.202 18 Q C 2.430 178.420 176.000 -0.016 0.000 0.970 18 Q CA 0.566 56.367 55.803 -0.002 0.000 0.855 18 Q CB 0.149 28.889 28.738 0.002 0.000 0.911 18 Q HN 0.358 nan 8.270 nan 0.000 0.438 19 I N -0.250 120.311 120.570 -0.016 0.000 2.202 19 I HA -0.240 3.928 4.170 -0.004 0.000 0.242 19 I C 2.195 178.272 176.117 -0.067 0.000 1.091 19 I CA 0.738 62.012 61.300 -0.043 0.000 1.368 19 I CB -0.248 37.737 38.000 -0.026 0.000 1.058 19 I HN 0.020 nan 8.210 nan 0.000 0.410 20 V N 1.213 121.107 119.914 -0.033 0.000 2.287 20 V HA -0.348 3.770 4.120 -0.004 0.000 0.248 20 V C 2.748 178.826 176.094 -0.026 0.000 1.053 20 V CA 2.195 64.480 62.300 -0.025 0.000 1.027 20 V CB -1.051 30.776 31.823 0.006 0.000 0.646 20 V HN 0.514 nan 8.190 nan 0.000 0.447 21 A N -0.175 122.635 122.820 -0.017 0.000 1.908 21 A HA -0.152 4.166 4.320 -0.004 0.000 0.218 21 A C 2.424 179.994 177.584 -0.024 0.000 1.181 21 A CA 2.263 54.294 52.037 -0.010 0.000 0.627 21 A CB -0.849 18.149 19.000 -0.004 0.000 0.818 21 A HN 0.602 nan 8.150 nan 0.000 0.445 22 A N -0.335 122.456 122.820 -0.048 0.000 1.902 22 A HA -0.036 4.282 4.320 -0.004 0.000 0.217 22 A C 2.170 179.686 177.584 -0.113 0.000 1.181 22 A CA 1.516 53.513 52.037 -0.067 0.000 0.623 22 A CB -0.585 18.368 19.000 -0.077 0.000 0.818 22 A HN 0.481 nan 8.150 nan 0.000 0.443 23 L N -1.019 120.089 121.223 -0.192 0.000 2.093 23 L HA -0.224 4.114 4.340 -0.004 0.000 0.208 23 L C 2.847 179.693 176.870 -0.040 0.000 1.085 23 L CA 1.383 56.017 54.840 -0.344 0.000 0.755 23 L CB -0.617 41.123 42.059 -0.532 0.000 0.904 23 L HN 0.480 nan 8.230 nan 0.000 0.435 24 Q N -0.408 119.405 119.800 0.022 0.000 2.124 24 Q HA -0.213 4.125 4.340 -0.004 0.000 0.202 24 Q C 2.123 178.174 176.000 0.085 0.000 0.977 24 Q CA 1.079 56.935 55.803 0.089 0.000 0.850 24 Q CB -0.056 28.716 28.738 0.058 0.000 0.901 24 Q HN 0.306 nan 8.270 nan 0.000 0.429 25 E N 0.828 121.056 120.200 0.046 0.000 2.265 25 E HA -0.137 4.211 4.350 -0.004 0.000 0.196 25 E C 1.210 177.854 176.600 0.074 0.000 0.996 25 E CA 0.923 57.350 56.400 0.045 0.000 0.832 25 E CB 0.118 29.831 29.700 0.021 0.000 0.756 25 E HN 0.275 nan 8.360 nan 0.000 0.491 26 R N -1.078 119.489 120.500 0.111 0.000 2.334 26 R HA 0.134 4.472 4.340 -0.004 0.000 0.220 26 R C 1.061 177.535 176.300 0.290 0.000 0.917 26 R CA 0.526 56.740 56.100 0.191 0.000 1.073 26 R CB 0.415 30.841 30.300 0.210 0.000 1.056 26 R HN 0.137 nan 8.270 nan 0.000 0.506 27 G N 0.231 109.169 108.800 0.229 0.000 2.141 27 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.242 27 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.242 27 G C -0.421 174.596 174.900 0.196 0.000 0.982 27 G CA -0.333 44.867 45.100 0.166 0.000 0.662 27 G HN 0.194 nan 8.290 nan 0.000 0.527 28 W N 0.351 121.649 121.300 -0.003 0.000 2.253 28 W HA 0.672 5.333 4.660 0.002 0.000 0.348 28 W C 0.722 177.239 176.519 -0.003 0.000 1.229 28 W CA -0.672 56.670 57.345 -0.005 0.000 1.335 28 W CB 0.616 30.073 29.460 -0.006 0.000 1.165 28 W HN 0.203 nan 8.180 nan 0.000 0.631 29 Q N 1.373 121.322 119.800 0.248 0.000 2.257 29 Q HA 0.645 4.983 4.340 -0.004 0.000 0.255 29 Q C -1.001 175.122 176.000 0.205 0.000 0.920 29 Q CA -0.354 55.541 55.803 0.153 0.000 0.927 29 Q CB 1.099 29.884 28.738 0.078 0.000 1.229 29 Q HN 0.547 nan 8.270 nan 0.000 0.433 30 A N 3.937 126.839 122.820 0.137 0.000 2.547 30 A HA 0.634 4.952 4.320 -0.004 0.000 0.297 30 A C -1.571 176.052 177.584 0.064 0.000 1.056 30 A CA -0.677 51.424 52.037 0.107 0.000 0.688 30 A CB 1.590 20.636 19.000 0.076 0.000 1.282 30 A HN 0.869 nan 8.150 nan 0.000 0.400 31 E N 1.262 121.495 120.200 0.054 0.000 2.445 31 E HA 0.711 5.059 4.350 -0.004 0.000 0.279 31 E C -1.598 175.035 176.600 0.054 0.000 1.018 31 E CA -0.877 55.552 56.400 0.049 0.000 0.816 31 E CB 1.452 31.181 29.700 0.048 0.000 1.356 31 E HN 0.481 nan 8.360 nan 0.000 0.462 32 I N 1.631 122.235 120.570 0.057 0.000 2.392 32 I HA 0.441 4.609 4.170 -0.004 0.000 0.295 32 I C -0.224 175.942 176.117 0.081 0.000 0.985 32 I CA -1.078 60.263 61.300 0.068 0.000 1.221 32 I CB 1.721 39.756 38.000 0.057 0.000 1.366 32 I HN 0.500 nan 8.210 nan 0.000 0.467 33 V N 1.651 121.627 119.914 0.104 0.000 3.040 33 V HA 0.727 4.845 4.120 -0.004 0.000 0.312 33 V C -0.117 176.048 176.094 0.118 0.000 1.115 33 V CA -0.583 61.787 62.300 0.118 0.000 0.998 33 V CB 1.688 33.603 31.823 0.153 0.000 1.042 33 V HN 0.797 nan 8.190 nan 0.000 0.433 34 T N -1.455 113.171 114.554 0.120 0.000 2.927 34 T HA 0.432 4.779 4.350 -0.004 0.000 0.281 34 T C 0.873 175.644 174.700 0.118 0.000 0.998 34 T CA 0.422 62.594 62.100 0.119 0.000 1.019 34 T CB 1.698 70.649 68.868 0.139 0.000 1.061 34 T HN 1.077 nan 8.240 nan 0.000 0.518 35 E N 0.338 120.599 120.200 0.102 0.000 2.118 35 E HA -0.206 4.142 4.350 -0.004 0.000 0.195 35 E C 1.507 178.156 176.600 0.080 0.000 0.992 35 E CA 1.129 57.572 56.400 0.070 0.000 0.804 35 E CB -0.303 29.430 29.700 0.055 0.000 0.741 35 E HN 0.712 nan 8.360 nan 0.000 0.458 36 F N 1.654 121.608 119.950 0.006 0.000 2.171 36 F HA -0.185 4.339 4.527 -0.005 0.000 0.300 36 F C 2.428 178.235 175.800 0.011 0.000 1.090 36 F CA 1.780 59.783 58.000 0.005 0.000 1.293 36 F CB -0.473 38.530 39.000 0.006 0.000 1.013 36 F HN 0.138 nan 8.300 nan 0.000 0.486 37 S N -0.168 115.561 115.700 0.048 0.000 2.469 37 S HA -0.148 4.319 4.470 -0.004 0.000 0.238 37 S C 1.686 176.216 174.600 -0.117 0.000 0.998 37 S CA 1.372 59.555 58.200 -0.029 0.000 0.957 37 S CB -0.832 62.421 63.200 0.087 0.000 0.764 37 S HN 0.515 nan 8.310 nan 0.000 0.514 38 L N 0.298 121.446 121.223 -0.124 0.000 2.616 38 L HA 0.388 4.726 4.340 -0.004 0.000 0.229 38 L C 1.128 177.891 176.870 -0.179 0.000 1.110 38 L CA -0.169 54.591 54.840 -0.133 0.000 0.884 38 L CB -0.414 41.573 42.059 -0.119 0.000 1.115 38 L HN 0.242 nan 8.230 nan 0.000 0.481 39 L N -0.415 120.649 121.223 -0.266 0.000 5.941 39 L HA -0.477 3.861 4.340 -0.004 0.000 0.053 39 L C 1.498 178.287 176.870 -0.135 0.000 2.109 39 L CA 1.414 56.103 54.840 -0.252 0.000 1.775 39 L CB -0.971 40.915 42.059 -0.288 0.000 2.631 39 L HN 0.352 nan 8.230 nan 0.000 0.953 40 N N -0.176 118.456 118.700 -0.113 0.000 2.443 40 N HA -0.114 4.624 4.740 -0.004 0.000 0.184 40 N C 1.430 176.892 175.510 -0.080 0.000 1.037 40 N CA 1.299 54.302 53.050 -0.078 0.000 0.896 40 N CB -0.218 38.230 38.487 -0.065 0.000 0.959 40 N HN 0.425 nan 8.380 nan 0.000 0.442 41 E N 0.312 120.452 120.200 -0.101 0.000 2.118 41 E HA -0.151 4.197 4.350 -0.004 0.000 0.195 41 E C 0.758 177.298 176.600 -0.099 0.000 0.992 41 E CA 0.507 56.842 56.400 -0.108 0.000 0.804 41 E CB 0.023 29.639 29.700 -0.140 0.000 0.741 41 E HN 0.292 nan 8.360 nan 0.000 0.458 42 M N 1.524 121.069 119.600 -0.092 0.000 2.184 42 M HA 0.133 4.610 4.480 -0.004 0.000 0.351 42 M C -0.835 175.441 176.300 -0.039 0.000 1.395 42 M CA 0.079 55.341 55.300 -0.063 0.000 1.117 42 M CB 1.054 33.622 32.600 -0.054 0.000 1.708 42 M HN -0.212 nan 8.290 nan 0.000 0.468 43 V N 5.506 125.410 119.914 -0.017 0.000 2.769 43 V HA 0.428 4.546 4.120 -0.004 0.000 0.312 43 V C -0.779 175.322 176.094 0.012 0.000 1.061 43 V CA -0.824 61.474 62.300 -0.003 0.000 0.931 43 V CB 2.199 34.026 31.823 0.007 0.000 1.010 43 V HN 0.871 nan 8.190 nan 0.000 0.433 44 D N 3.252 123.655 120.400 0.004 0.000 2.443 44 D HA 0.142 4.780 4.640 -0.004 0.000 0.239 44 D C -0.042 176.288 176.300 0.050 0.000 1.136 44 D CA 0.302 54.303 54.000 0.002 0.000 0.879 44 D CB 1.642 42.439 40.800 -0.005 0.000 1.195 44 D HN 0.322 nan 8.370 nan 0.000 0.443 45 V N 2.816 122.774 119.914 0.075 0.000 2.572 45 V HA -0.063 4.055 4.120 -0.004 0.000 0.291 45 V C 0.560 176.737 176.094 0.139 0.000 1.039 45 V CA 0.081 62.479 62.300 0.164 0.000 1.055 45 V CB 1.150 33.151 31.823 0.296 0.000 0.969 45 V HN 0.446 nan 8.190 nan 0.000 0.482 46 D N 6.900 127.387 120.400 0.145 0.000 2.274 46 D HA 0.302 4.940 4.640 -0.004 0.000 0.239 46 D C -1.699 174.677 176.300 0.127 0.000 1.104 46 D CA -2.222 51.844 54.000 0.110 0.000 0.840 46 D CB 2.167 43.030 40.800 0.105 0.000 1.100 46 D HN 0.200 nan 8.370 nan 0.000 0.477 47 P HA -0.100 nan 4.420 nan 0.000 0.221 47 P C 0.733 178.065 177.300 0.055 0.000 1.145 47 P CA 1.075 64.199 63.100 0.039 0.000 0.795 47 P CB 0.259 31.947 31.700 -0.020 0.000 0.775 48 Q N -0.999 118.833 119.800 0.054 0.000 2.444 48 Q HA 0.126 4.464 4.340 -0.004 0.000 0.206 48 Q C 1.108 177.133 176.000 0.042 0.000 0.948 48 Q CA -0.048 55.778 55.803 0.038 0.000 0.946 48 Q CB -0.030 28.722 28.738 0.024 0.000 1.027 48 Q HN 0.194 nan 8.270 nan 0.000 0.513 49 G N 1.458 110.308 108.800 0.082 0.000 2.420 49 G HA2 0.437 4.394 3.960 -0.004 0.000 0.284 49 G HA3 0.437 4.394 3.960 -0.004 0.000 0.284 49 G C 0.062 175.007 174.900 0.075 0.000 1.177 49 G CA -0.676 44.467 45.100 0.072 0.000 0.841 49 G HN 0.260 nan 8.290 nan 0.000 0.527 50 I N -0.231 120.351 120.570 0.021 0.000 2.575 50 I HA 0.390 4.558 4.170 -0.004 0.000 0.285 50 I C 0.110 176.243 176.117 0.027 0.000 1.085 50 I CA -0.758 60.553 61.300 0.018 0.000 1.403 50 I CB 1.189 39.175 38.000 -0.024 0.000 1.409 50 I HN 0.299 nan 8.210 nan 0.000 0.557 51 L N 7.072 128.302 121.223 0.011 0.000 2.325 51 L HA 0.381 4.719 4.340 -0.004 0.000 0.284 51 L C -0.053 176.790 176.870 -0.046 0.000 1.089 51 L CA -0.139 54.667 54.840 -0.056 0.000 0.836 51 L CB -0.040 41.949 42.059 -0.117 0.000 1.184 51 L HN 0.884 nan 8.230 nan 0.000 0.444 52 K N 3.634 124.021 120.400 -0.023 0.000 2.261 52 K HA 0.459 4.777 4.320 -0.004 0.000 0.242 52 K C -0.763 175.851 176.600 0.023 0.000 1.083 52 K CA -0.954 55.341 56.287 0.013 0.000 0.880 52 K CB 0.938 33.455 32.500 0.029 0.000 1.353 52 K HN 0.439 nan 8.250 nan 0.000 0.486 53 C N 0.949 120.288 119.300 0.065 0.000 2.705 53 C HA 0.099 4.557 4.460 -0.004 0.000 0.382 53 C C 2.093 177.128 174.990 0.076 0.000 1.322 53 C CA -0.029 59.033 59.018 0.073 0.000 2.290 53 C CB 0.153 27.972 27.740 0.132 0.000 2.650 53 C HN 0.614 nan 8.230 nan 0.000 0.695 54 V N 1.228 121.203 119.914 0.100 0.000 3.217 54 V HA 0.064 4.182 4.120 -0.004 0.000 0.264 54 V C 1.018 177.326 176.094 0.357 0.000 1.135 54 V CA 1.080 63.494 62.300 0.190 0.000 1.142 54 V CB -1.026 30.875 31.823 0.129 0.000 0.754 54 V HN 0.912 nan 8.190 nan 0.000 0.484 55 D N 2.041 122.614 120.400 0.289 0.000 2.648 55 D HA -0.001 4.637 4.640 -0.004 0.000 0.229 55 D C 1.257 177.617 176.300 0.101 0.000 1.119 55 D CA 1.356 55.507 54.000 0.251 0.000 0.850 55 D CB 1.386 42.121 40.800 -0.108 0.000 1.169 55 D HN 0.371 nan 8.370 nan 0.000 0.489 56 G N 4.043 112.807 108.800 -0.059 0.000 3.042 56 G HA2 -0.013 3.945 3.960 -0.004 0.000 0.212 56 G HA3 -0.013 3.945 3.960 -0.004 0.000 0.212 56 G C 0.872 175.731 174.900 -0.070 0.000 1.166 56 G CA -0.214 44.828 45.100 -0.097 0.000 0.767 56 G HN 0.376 nan 8.290 nan 0.000 0.546 57 R N -0.252 120.207 120.500 -0.068 0.000 2.637 57 R HA 0.443 4.780 4.340 -0.004 0.000 0.269 57 R C 1.012 177.282 176.300 -0.050 0.000 1.089 57 R CA -0.043 56.001 56.100 -0.093 0.000 1.177 57 R CB 0.539 30.724 30.300 -0.191 0.000 1.091 57 R HN 0.141 nan 8.270 nan 0.000 0.540 58 G N -0.120 108.537 108.800 -0.238 0.000 2.606 58 G HA2 0.334 4.292 3.960 -0.004 0.000 0.252 58 G HA3 0.334 4.292 3.960 -0.004 0.000 0.252 58 G C -0.413 174.219 174.900 -0.446 0.000 1.206 58 G CA -0.068 44.873 45.100 -0.266 0.000 0.861 58 G HN 0.599 nan 8.290 nan 0.000 0.561 59 S N -1.440 114.145 115.700 -0.192 0.000 2.724 59 S HA 0.377 4.845 4.470 -0.004 0.000 0.278 59 S C -0.332 174.287 174.600 0.031 0.000 1.190 59 S CA 0.075 58.158 58.200 -0.195 0.000 0.860 59 S CB 1.458 64.206 63.200 -0.753 0.000 1.206 59 S HN 0.593 nan 8.310 nan 0.000 0.507 60 D N 0.081 120.480 120.400 -0.002 0.000 2.336 60 D HA 0.186 4.824 4.640 -0.004 0.000 0.228 60 D C 0.147 176.415 176.300 -0.053 0.000 1.120 60 D CA -0.284 53.734 54.000 0.029 0.000 0.839 60 D CB -0.852 39.986 40.800 0.064 0.000 0.932 60 D HN 0.376 nan 8.370 nan 0.000 0.509 61 N N 0.540 119.172 118.700 -0.113 0.000 2.492 61 N HA 0.031 4.768 4.740 -0.004 0.000 0.262 61 N C 0.592 175.851 175.510 -0.419 0.000 1.202 61 N CA 0.565 53.480 53.050 -0.226 0.000 0.926 61 N CB 0.910 39.269 38.487 -0.212 0.000 1.078 61 N HN 0.139 nan 8.380 nan 0.000 0.454 62 T N -0.563 113.670 114.554 -0.535 0.000 3.111 62 T HA 0.197 4.545 4.350 -0.004 0.000 0.284 62 T C -0.074 174.140 174.700 -0.809 0.000 0.983 62 T CA -0.221 61.473 62.100 -0.676 0.000 0.900 62 T CB -0.180 68.540 68.868 -0.246 0.000 1.132 62 T HN 0.516 nan 8.240 nan 0.000 0.531 63 Q N 1.296 120.647 119.800 -0.748 0.000 2.644 63 Q HA 0.495 4.833 4.340 -0.004 0.000 0.245 63 Q C -1.145 174.644 176.000 -0.351 0.000 1.064 63 Q CA -0.567 54.992 55.803 -0.408 0.000 0.860 63 Q CB 0.584 29.202 28.738 -0.199 0.000 1.145 63 Q HN 0.470 nan 8.270 nan 0.000 0.515 64 F N -0.904 119.057 119.950 0.019 0.000 2.375 64 F HA 0.180 4.704 4.527 -0.004 0.000 0.313 64 F C 1.156 176.980 175.800 0.041 0.000 1.176 64 F CA -0.754 57.260 58.000 0.023 0.000 1.142 64 F CB 0.900 39.909 39.000 0.015 0.000 1.275 64 F HN 0.479 nan 8.300 nan 0.000 0.544 65 C N 1.402 120.872 119.300 0.283 0.000 4.432 65 C HA -0.081 4.377 4.460 -0.004 0.000 0.294 65 C C 0.738 175.833 174.990 0.176 0.000 1.398 65 C CA -0.143 58.985 59.018 0.185 0.000 1.988 65 C CB -2.731 25.102 27.740 0.155 0.000 1.251 65 C HN 1.148 nan 8.230 nan 0.000 0.791 66 G N 0.193 109.088 108.800 0.159 0.000 2.462 66 G HA2 0.662 4.620 3.960 -0.004 0.000 0.319 66 G HA3 0.662 4.620 3.960 -0.004 0.000 0.319 66 G C -2.468 172.491 174.900 0.099 0.000 1.171 66 G CA -0.999 44.188 45.100 0.145 0.000 0.920 66 G HN 0.215 nan 8.290 nan 0.000 0.499 67 P HA 0.192 nan 4.420 nan 0.000 0.272 67 P C -0.729 176.524 177.300 -0.077 0.000 1.223 67 P CA -0.170 62.885 63.100 -0.075 0.000 0.784 67 P CB 0.621 32.102 31.700 -0.366 0.000 0.923 68 K N 3.370 123.738 120.400 -0.053 0.000 2.274 68 K HA 0.598 4.916 4.320 -0.004 0.000 0.262 68 K C -0.192 176.385 176.600 -0.039 0.000 0.961 68 K CA -0.139 56.139 56.287 -0.015 0.000 0.833 68 K CB 1.457 33.991 32.500 0.057 0.000 1.102 68 K HN 0.542 nan 8.250 nan 0.000 0.436 69 M N 2.423 121.993 119.600 -0.050 0.000 2.484 69 M HA 0.322 4.800 4.480 -0.004 0.000 0.289 69 M C -2.626 173.563 176.300 -0.186 0.000 1.206 69 M CA -2.154 53.118 55.300 -0.046 0.000 0.892 69 M CB 2.789 35.368 32.600 -0.035 0.000 1.712 69 M HN 0.080 nan 8.290 nan 0.000 0.462 70 P HA 0.057 nan 4.420 nan 0.000 0.260 70 P C 0.706 177.530 177.300 -0.793 0.000 1.185 70 P CA 1.227 63.890 63.100 -0.729 0.000 0.763 70 P CB 0.259 31.201 31.700 -1.264 0.000 0.776 71 G N 2.846 111.526 108.800 -0.200 0.000 2.168 71 G HA2 -0.094 3.864 3.960 -0.004 0.000 0.257 71 G HA3 -0.094 3.864 3.960 -0.004 0.000 0.257 71 G C 0.774 175.791 174.900 0.196 0.000 0.997 71 G CA 0.485 45.739 45.100 0.257 0.000 0.708 71 G HN 0.970 nan 8.290 nan 0.000 0.520 72 G N 0.111 108.935 108.800 0.039 0.000 2.556 72 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.283 72 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.283 72 G C 1.299 176.140 174.900 -0.098 0.000 1.177 72 G CA 1.808 46.895 45.100 -0.021 0.000 0.978 72 G HN 1.836 nan 8.290 nan 0.000 0.554 73 I N -1.989 118.486 120.570 -0.160 0.000 2.916 73 I HA 0.095 4.263 4.170 -0.004 0.000 0.267 73 I C 2.254 178.358 176.117 -0.023 0.000 1.263 73 I CA 1.554 62.748 61.300 -0.176 0.000 1.471 73 I CB -0.357 37.517 38.000 -0.210 0.000 1.089 73 I HN 0.409 nan 8.210 nan 0.000 0.468 74 Y N 2.195 122.561 120.300 0.110 0.000 2.403 74 Y HA -0.083 4.465 4.550 -0.004 0.000 0.291 74 Y C 2.823 178.795 175.900 0.120 0.000 1.143 74 Y CA 0.666 58.945 58.100 0.298 0.000 1.257 74 Y CB -0.868 37.947 38.460 0.591 0.000 0.984 74 Y HN 0.299 nan 8.280 nan 0.000 0.550 75 A N -0.014 122.814 122.820 0.013 0.000 1.933 75 A HA -0.162 4.156 4.320 -0.004 0.000 0.218 75 A C 2.267 179.878 177.584 0.045 0.000 1.175 75 A CA 1.688 53.629 52.037 -0.160 0.000 0.628 75 A CB -0.940 17.956 19.000 -0.173 0.000 0.814 75 A HN 0.463 nan 8.150 nan 0.000 0.444 76 I N -0.505 120.077 120.570 0.021 0.000 2.233 76 I HA -0.208 3.960 4.170 -0.004 0.000 0.243 76 I C 2.963 179.146 176.117 0.111 0.000 1.093 76 I CA 0.951 62.260 61.300 0.015 0.000 1.380 76 I CB -0.338 37.580 38.000 -0.137 0.000 1.067 76 I HN 0.329 nan 8.210 nan 0.000 0.413 77 A N 0.139 123.083 122.820 0.206 0.000 1.877 77 A HA -0.289 4.029 4.320 -0.004 0.000 0.216 77 A C 2.374 180.109 177.584 0.252 0.000 1.186 77 A CA 1.829 54.064 52.037 0.330 0.000 0.620 77 A CB -1.124 18.243 19.000 0.612 0.000 0.822 77 A HN 0.537 nan 8.150 nan 0.000 0.443 78 H N 0.138 119.106 119.070 -0.170 0.000 2.319 78 H HA -0.154 4.399 4.556 -0.004 0.000 0.299 78 H C 2.125 177.381 175.328 -0.120 0.000 1.092 78 H CA 1.806 57.464 56.048 -0.651 0.000 1.302 78 H CB -0.287 28.799 29.762 -1.127 0.000 1.373 78 H HN 0.575 nan 8.280 nan 0.000 0.497 79 N N 0.897 119.630 118.700 0.055 0.000 2.166 79 N HA -0.139 4.599 4.740 -0.004 0.000 0.186 79 N C 1.686 177.245 175.510 0.082 0.000 1.019 79 N CA 0.845 53.973 53.050 0.129 0.000 0.856 79 N CB -0.066 38.534 38.487 0.188 0.000 0.993 79 N HN 0.446 nan 8.380 nan 0.000 0.426 80 R N -0.581 119.973 120.500 0.090 0.000 2.297 80 R HA 0.100 4.438 4.340 -0.004 0.000 0.197 80 R C 1.018 177.374 176.300 0.095 0.000 0.943 80 R CA 0.536 56.688 56.100 0.086 0.000 1.038 80 R CB 0.124 30.486 30.300 0.104 0.000 0.957 80 R HN 0.286 nan 8.270 nan 0.000 0.484 81 G N 1.149 110.024 108.800 0.124 0.000 2.160 81 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.251 81 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.251 81 G C 0.036 175.071 174.900 0.225 0.000 1.008 81 G CA 0.023 45.221 45.100 0.164 0.000 0.724 81 G HN 0.153 nan 8.290 nan 0.000 0.514 82 V N 1.524 121.606 119.914 0.280 0.000 2.389 82 V HA 0.506 4.624 4.120 -0.004 0.000 0.264 82 V C 1.423 177.767 176.094 0.415 0.000 1.049 82 V CA 0.926 63.400 62.300 0.290 0.000 0.932 82 V CB 1.111 33.092 31.823 0.263 0.000 1.011 82 V HN 0.729 nan 8.190 nan 0.000 0.475 83 T N -0.380 114.360 114.554 0.311 0.000 3.084 83 T HA 0.148 4.495 4.350 -0.004 0.000 0.270 83 T C 0.549 175.454 174.700 0.342 0.000 1.008 83 T CA 0.202 62.461 62.100 0.265 0.000 0.900 83 T CB 0.070 68.994 68.868 0.093 0.000 1.084 83 T HN 0.679 nan 8.240 nan 0.000 0.538 84 T N -0.480 114.274 114.554 0.333 0.000 2.945 84 T HA 0.645 4.993 4.350 -0.004 0.000 0.286 84 T C 1.232 176.039 174.700 0.178 0.000 1.025 84 T CA -1.009 61.258 62.100 0.279 0.000 1.039 84 T CB 1.477 70.436 68.868 0.151 0.000 1.068 84 T HN 0.035 nan 8.240 nan 0.000 0.497 85 L N 0.136 121.379 121.223 0.034 0.000 2.093 85 L HA -0.011 4.327 4.340 -0.004 0.000 0.208 85 L C 2.895 179.717 176.870 -0.081 0.000 1.085 85 L CA 1.433 56.155 54.840 -0.196 0.000 0.755 85 L CB -0.510 41.443 42.059 -0.177 0.000 0.904 85 L HN 0.779 nan 8.230 nan 0.000 0.435 86 E N 0.711 120.907 120.200 -0.007 0.000 2.110 86 E HA -0.156 4.192 4.350 -0.004 0.000 0.193 86 E C 2.115 178.731 176.600 0.026 0.000 0.988 86 E CA 1.478 57.881 56.400 0.006 0.000 0.804 86 E CB -0.394 29.319 29.700 0.023 0.000 0.745 86 E HN 0.316 nan 8.360 nan 0.000 0.458 87 G N 0.447 109.284 108.800 0.062 0.000 2.422 87 G HA2 -0.218 3.739 3.960 -0.004 0.000 0.218 87 G HA3 -0.218 3.739 3.960 -0.004 0.000 0.218 87 G C 1.492 176.446 174.900 0.090 0.000 1.140 87 G CA 0.847 46.003 45.100 0.093 0.000 0.775 87 G HN 0.352 nan 8.290 nan 0.000 0.545 88 L N 0.674 121.937 121.223 0.066 0.000 2.093 88 L HA 0.151 4.488 4.340 -0.004 0.000 0.208 88 L C 2.614 179.474 176.870 -0.016 0.000 1.085 88 L CA 2.182 57.046 54.840 0.041 0.000 0.755 88 L CB -0.459 41.554 42.059 -0.076 0.000 0.904 88 L HN 0.230 nan 8.230 nan 0.000 0.435 89 K N -1.303 119.074 120.400 -0.038 0.000 2.057 89 K HA -0.200 4.118 4.320 -0.004 0.000 0.207 89 K C 2.046 178.641 176.600 -0.008 0.000 1.049 89 K CA 1.356 57.621 56.287 -0.037 0.000 0.931 89 K CB -0.008 32.469 32.500 -0.037 0.000 0.714 89 K HN 0.346 nan 8.250 nan 0.000 0.440 90 Q N 0.562 120.370 119.800 0.013 0.000 2.119 90 Q HA -0.094 4.244 4.340 -0.004 0.000 0.201 90 Q C 2.129 178.150 176.000 0.035 0.000 0.972 90 Q CA 1.187 57.007 55.803 0.028 0.000 0.847 90 Q CB -0.133 28.629 28.738 0.040 0.000 0.903 90 Q HN 0.449 nan 8.270 nan 0.000 0.433 91 I N 0.331 120.922 120.570 0.035 0.000 2.315 91 I HA -0.232 3.936 4.170 -0.004 0.000 0.248 91 I C 2.004 178.118 176.117 -0.006 0.000 1.117 91 I CA 1.113 62.428 61.300 0.026 0.000 1.404 91 I CB -0.294 37.726 38.000 0.033 0.000 1.071 91 I HN 0.151 nan 8.210 nan 0.000 0.419 92 T N 0.836 115.377 114.554 -0.022 0.000 2.684 92 T HA -0.213 4.134 4.350 -0.004 0.000 0.267 92 T C 1.865 176.564 174.700 -0.002 0.000 1.036 92 T CA 1.460 63.537 62.100 -0.037 0.000 1.148 92 T CB -0.184 68.652 68.868 -0.053 0.000 0.863 92 T HN 0.328 nan 8.240 nan 0.000 0.436 93 K N 0.793 121.199 120.400 0.010 0.000 2.148 93 K HA -0.059 4.259 4.320 -0.004 0.000 0.204 93 K C 2.429 179.062 176.600 0.054 0.000 1.050 93 K CA 1.013 57.315 56.287 0.025 0.000 0.942 93 K CB -0.079 32.433 32.500 0.020 0.000 0.724 93 K HN 0.456 nan 8.250 nan 0.000 0.446 94 E N 1.039 121.282 120.200 0.072 0.000 2.051 94 E HA -0.178 4.170 4.350 -0.004 0.000 0.192 94 E C 1.936 178.662 176.600 0.210 0.000 0.991 94 E CA 1.153 57.629 56.400 0.127 0.000 0.799 94 E CB 0.142 29.930 29.700 0.146 0.000 0.748 94 E HN 0.030 nan 8.360 nan 0.000 0.449 95 V N 1.366 121.390 119.914 0.182 0.000 2.343 95 V HA -0.274 3.843 4.120 -0.004 0.000 0.247 95 V C 2.514 178.740 176.094 0.221 0.000 1.051 95 V CA 1.851 64.307 62.300 0.260 0.000 1.036 95 V CB -0.801 31.032 31.823 0.018 0.000 0.654 95 V HN 0.453 nan 8.190 nan 0.000 0.451 96 A N 0.642 123.530 122.820 0.113 0.000 1.902 96 A HA -0.227 4.091 4.320 -0.004 0.000 0.217 96 A C 2.536 180.154 177.584 0.057 0.000 1.181 96 A CA 2.332 54.413 52.037 0.073 0.000 0.623 96 A CB -0.800 18.223 19.000 0.038 0.000 0.818 96 A HN 0.702 nan 8.150 nan 0.000 0.443 97 S N -0.441 115.297 115.700 0.064 0.000 2.447 97 S HA -0.069 4.399 4.470 -0.004 0.000 0.233 97 S C 1.359 175.972 174.600 0.021 0.000 1.006 97 S CA 1.344 59.566 58.200 0.037 0.000 0.957 97 S CB -0.283 62.941 63.200 0.040 0.000 0.773 97 S HN 0.580 nan 8.310 nan 0.000 0.507 98 K N 0.748 121.184 120.400 0.060 0.000 2.446 98 K HA 0.340 4.657 4.320 -0.004 0.000 0.203 98 K C 0.824 177.338 176.600 -0.143 0.000 1.027 98 K CA 0.296 56.577 56.287 -0.011 0.000 1.166 98 K CB 0.167 32.655 32.500 -0.020 0.000 0.869 98 K HN 0.520 nan 8.250 nan 0.000 0.504 99 G N 1.789 110.485 108.800 -0.173 0.000 2.131 99 G HA2 -0.172 3.785 3.960 -0.004 0.000 0.201 99 G HA3 -0.172 3.785 3.960 -0.004 0.000 0.201 99 G C -0.458 174.076 174.900 -0.610 0.000 1.000 99 G CA -0.500 44.377 45.100 -0.371 0.000 0.680 99 G HN 0.406 nan 8.290 nan 0.000 0.514 100 H N -1.469 117.667 119.070 0.110 0.000 2.961 100 H HA 0.501 5.055 4.556 -0.004 0.000 0.371 100 H C -0.527 174.837 175.328 0.059 0.000 1.190 100 H CA -0.611 55.496 56.048 0.099 0.000 1.138 100 H CB 1.941 31.787 29.762 0.141 0.000 1.816 100 H HN 0.136 nan 8.280 nan 0.000 0.551 101 V N 4.718 124.723 119.914 0.152 0.000 2.432 101 V HA 0.147 4.265 4.120 -0.004 0.000 0.271 101 V C -1.886 174.238 176.094 0.050 0.000 1.046 101 V CA -1.336 61.005 62.300 0.068 0.000 0.945 101 V CB 0.848 32.689 31.823 0.030 0.000 0.992 101 V HN 0.519 nan 8.190 nan 0.000 0.471 102 P HA 0.266 nan 4.420 nan 0.000 0.275 102 P C -0.529 176.738 177.300 -0.054 0.000 1.227 102 P CA 0.074 63.156 63.100 -0.030 0.000 0.781 102 P CB 1.430 33.104 31.700 -0.044 0.000 0.906 103 S N 1.562 117.215 115.700 -0.078 0.000 2.596 103 S HA 0.766 5.234 4.470 -0.004 0.000 0.270 103 S C -0.593 173.940 174.600 -0.111 0.000 1.155 103 S CA -0.644 57.511 58.200 -0.074 0.000 0.827 103 S CB 1.400 64.583 63.200 -0.029 0.000 1.130 103 S HN 0.461 nan 8.310 nan 0.000 0.467 104 V N -0.966 118.892 119.914 -0.094 0.000 3.181 104 V HA 0.991 5.108 4.120 -0.004 0.000 0.308 104 V C -0.899 175.259 176.094 0.106 0.000 1.214 104 V CA -0.725 61.521 62.300 -0.091 0.000 1.053 104 V CB 0.855 32.432 31.823 -0.410 0.000 1.069 104 V HN 1.622 nan 8.190 nan 0.000 0.441 105 H N -0.636 118.477 119.070 0.071 0.000 2.966 105 H HA 0.967 5.521 4.556 -0.004 0.000 0.330 105 H C -0.328 175.077 175.328 0.129 0.000 1.292 105 H CA -0.128 55.990 56.048 0.116 0.000 1.127 105 H CB 1.638 31.542 29.762 0.236 0.000 1.863 105 H HN 1.238 nan 8.280 nan 0.000 0.543 106 G N -0.624 108.241 108.800 0.110 0.000 3.135 106 G HA2 0.542 4.500 3.960 -0.004 0.000 0.278 106 G HA3 0.542 4.500 3.960 -0.004 0.000 0.278 106 G C -1.515 173.493 174.900 0.180 0.000 1.302 106 G CA -0.298 44.815 45.100 0.021 0.000 0.880 106 G HN 1.020 nan 8.290 nan 0.000 0.574 107 D N -3.882 116.537 120.400 0.030 0.000 2.643 107 D HA 0.261 4.898 4.640 -0.004 0.000 0.283 107 D C -0.021 176.182 176.300 -0.161 0.000 1.242 107 D CA -0.625 53.345 54.000 -0.050 0.000 0.863 107 D CB 0.358 41.207 40.800 0.082 0.000 1.382 107 D HN 0.298 nan 8.370 nan 0.000 0.444 108 H N -0.507 118.643 119.070 0.134 0.000 2.548 108 H HA 0.175 4.728 4.556 -0.003 0.000 0.268 108 H C 1.021 176.397 175.328 0.081 0.000 0.975 108 H CA 0.976 57.084 56.048 0.100 0.000 1.195 108 H CB 0.310 30.133 29.762 0.100 0.000 1.397 108 H HN 0.306 nan 8.280 nan 0.000 0.572 109 S N -0.250 115.544 115.700 0.155 0.000 2.421 109 S HA 0.003 4.471 4.470 -0.004 0.000 0.224 109 S C 1.766 176.419 174.600 0.087 0.000 1.035 109 S CA 0.541 58.809 58.200 0.114 0.000 0.953 109 S CB 0.361 63.620 63.200 0.098 0.000 0.810 109 S HN 0.221 nan 8.310 nan 0.000 0.497 110 S N 0.576 116.323 115.700 0.078 0.000 2.701 110 S HA 0.224 4.692 4.470 -0.004 0.000 0.242 110 S C -0.261 174.372 174.600 0.056 0.000 1.025 110 S CA -0.387 57.852 58.200 0.065 0.000 1.016 110 S CB 0.272 63.513 63.200 0.068 0.000 0.977 110 S HN 0.378 nan 8.310 nan 0.000 0.546 111 D N 1.411 121.841 120.400 0.051 0.000 3.528 111 D HA -0.198 4.440 4.640 -0.004 0.000 0.163 111 D C 0.748 177.064 176.300 0.027 0.000 1.069 111 D CA 1.159 55.182 54.000 0.038 0.000 1.082 111 D CB -0.815 40.014 40.800 0.048 0.000 0.538 111 D HN 0.182 nan 8.370 nan 0.000 0.579 112 M N -0.049 119.570 119.600 0.031 0.000 2.557 112 M HA 0.087 4.564 4.480 -0.004 0.000 0.259 112 M C 1.978 178.307 176.300 0.049 0.000 1.086 112 M CA 0.775 56.088 55.300 0.022 0.000 1.096 112 M CB -0.685 31.925 32.600 0.017 0.000 1.424 112 M HN 0.271 nan 8.290 nan 0.000 0.488 113 L N -0.596 120.670 121.223 0.072 0.000 2.627 113 L HA 0.113 4.451 4.340 -0.004 0.000 0.232 113 L C 1.912 178.828 176.870 0.076 0.000 1.150 113 L CA -0.256 54.644 54.840 0.100 0.000 0.917 113 L CB -0.634 41.472 42.059 0.079 0.000 1.104 113 L HN 0.299 nan 8.230 nan 0.000 0.445 114 G N -0.984 107.844 108.800 0.047 0.000 2.679 114 G HA2 -0.183 3.775 3.960 -0.004 0.000 0.212 114 G HA3 -0.183 3.775 3.960 -0.004 0.000 0.212 114 G C 0.604 175.534 174.900 0.050 0.000 1.137 114 G CA -0.095 45.042 45.100 0.062 0.000 0.787 114 G HN 0.418 nan 8.290 nan 0.000 0.534 115 C N 1.500 120.757 119.300 -0.071 0.000 2.256 115 C HA 0.631 5.089 4.460 -0.004 0.000 0.333 115 C C 2.204 177.289 174.990 0.157 0.000 1.183 115 C CA -0.309 58.639 59.018 -0.115 0.000 1.692 115 C CB -0.181 27.390 27.740 -0.282 0.000 2.274 115 C HN 0.313 nan 8.230 nan 0.000 0.509 116 G N 4.025 112.954 108.800 0.215 0.000 2.476 116 G HA2 -0.264 3.694 3.960 -0.004 0.000 0.218 116 G HA3 -0.264 3.694 3.960 -0.004 0.000 0.218 116 G C 1.160 176.143 174.900 0.137 0.000 1.164 116 G CA 1.302 46.486 45.100 0.140 0.000 0.768 116 G HN 0.820 nan 8.290 nan 0.000 0.560 117 F N 0.499 120.497 119.950 0.081 0.000 2.095 117 F HA -0.005 4.519 4.527 -0.004 0.000 0.298 117 F C 2.179 178.053 175.800 0.124 0.000 1.104 117 F CA 1.633 59.678 58.000 0.074 0.000 1.232 117 F CB -0.359 38.669 39.000 0.046 0.000 0.987 117 F HN 0.130 nan 8.300 nan 0.000 0.475 118 F N 1.297 121.299 119.950 0.087 0.000 2.146 118 F HA -0.116 4.409 4.527 -0.004 0.000 0.298 118 F C 2.518 178.252 175.800 -0.109 0.000 1.096 118 F CA 2.029 59.992 58.000 -0.061 0.000 1.275 118 F CB -0.652 38.312 39.000 -0.059 0.000 1.008 118 F HN -0.033 nan 8.300 nan 0.000 0.480 119 K N 0.442 120.817 120.400 -0.041 0.000 2.063 119 K HA -0.186 4.131 4.320 -0.004 0.000 0.208 119 K C 2.128 178.588 176.600 -0.233 0.000 1.048 119 K CA 1.860 58.073 56.287 -0.123 0.000 0.928 119 K CB -0.401 32.089 32.500 -0.017 0.000 0.713 119 K HN 0.373 nan 8.250 nan 0.000 0.442 120 L N -0.321 120.767 121.223 -0.225 0.000 2.012 120 L HA -0.224 4.114 4.340 -0.004 0.000 0.210 120 L C 2.513 179.243 176.870 -0.232 0.000 1.073 120 L CA 1.452 56.112 54.840 -0.299 0.000 0.748 120 L CB -0.624 41.173 42.059 -0.437 0.000 0.891 120 L HN 0.451 nan 8.230 nan 0.000 0.431 121 W N -0.035 120.972 121.300 -0.489 0.000 2.354 121 W HA -0.170 4.489 4.660 -0.001 0.000 0.315 121 W C 2.438 178.639 176.519 -0.529 0.000 1.206 121 W CA 1.313 58.402 57.345 -0.427 0.000 1.290 121 W CB -0.703 28.311 29.460 -0.743 0.000 1.152 121 W HN -0.130 nan 8.180 nan 0.000 0.489 122 V N 1.280 120.711 119.914 -0.804 0.000 2.759 122 V HA -0.182 3.936 4.120 -0.004 0.000 0.256 122 V C 2.015 177.847 176.094 -0.436 0.000 1.080 122 V CA 2.591 64.394 62.300 -0.827 0.000 1.101 122 V CB -0.884 30.364 31.823 -0.957 0.000 0.698 122 V HN 0.382 nan 8.190 nan 0.000 0.477 123 T N -3.277 111.089 114.554 -0.313 0.000 3.122 123 T HA 0.348 4.696 4.350 -0.004 0.000 0.250 123 T C 1.396 176.001 174.700 -0.159 0.000 1.067 123 T CA 0.607 62.584 62.100 -0.205 0.000 0.966 123 T CB 0.400 69.168 68.868 -0.167 0.000 1.002 123 T HN 1.094 nan 8.240 nan 0.000 0.542 124 G N 2.220 110.934 108.800 -0.144 0.000 2.148 124 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.254 124 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.254 124 G C 1.050 175.915 174.900 -0.058 0.000 0.981 124 G CA 0.057 45.119 45.100 -0.064 0.000 0.670 124 G HN 0.437 nan 8.290 nan 0.000 0.528 125 R N -0.749 119.660 120.500 -0.151 0.000 2.328 125 R HA 0.155 4.493 4.340 -0.004 0.000 0.207 125 R C 1.437 177.535 176.300 -0.337 0.000 1.056 125 R CA 0.642 56.579 56.100 -0.271 0.000 1.016 125 R CB -0.424 29.632 30.300 -0.407 0.000 0.872 125 R HN 0.514 nan 8.270 nan 0.000 0.471 126 F N 0.129 120.076 119.950 -0.005 0.000 2.695 126 F HA 0.114 4.638 4.527 -0.004 0.000 0.303 126 F C 1.470 177.360 175.800 0.149 0.000 1.091 126 F CA -0.417 57.622 58.000 0.065 0.000 1.300 126 F CB 0.205 39.223 39.000 0.031 0.000 1.071 126 F HN -0.131 nan 8.300 nan 0.000 0.578 127 D N 0.782 121.313 120.400 0.218 0.000 2.126 127 D HA -0.216 4.422 4.640 -0.004 0.000 0.190 127 D C 1.547 177.926 176.300 0.131 0.000 1.001 127 D CA 1.787 55.879 54.000 0.152 0.000 0.841 127 D CB -0.263 40.575 40.800 0.064 0.000 0.949 127 D HN 0.202 nan 8.370 nan 0.000 0.446 128 D N -0.607 119.851 120.400 0.096 0.000 2.378 128 D HA -0.064 4.573 4.640 -0.004 0.000 0.222 128 D C 1.523 177.886 176.300 0.105 0.000 0.980 128 D CA 0.379 54.423 54.000 0.073 0.000 0.907 128 D CB -0.129 40.693 40.800 0.038 0.000 0.899 128 D HN 0.349 nan 8.370 nan 0.000 0.527 129 M N -0.966 118.754 119.600 0.200 0.000 2.383 129 M HA 0.194 4.672 4.480 -0.004 0.000 0.247 129 M C 0.759 177.115 176.300 0.093 0.000 1.117 129 M CA 0.076 55.511 55.300 0.225 0.000 0.995 129 M CB 0.995 33.860 32.600 0.442 0.000 1.480 129 M HN 0.019 nan 8.290 nan 0.000 0.485 130 G N 0.714 109.549 108.800 0.059 0.000 2.171 130 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.238 130 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.238 130 G C -0.639 174.122 174.900 -0.232 0.000 1.039 130 G CA -0.377 44.667 45.100 -0.094 0.000 0.759 130 G HN 0.451 nan 8.290 nan 0.000 0.501 131 Y N 0.564 120.872 120.300 0.014 0.000 2.387 131 Y HA 0.604 5.151 4.550 -0.005 0.000 0.336 131 Y C -1.412 174.542 175.900 0.090 0.000 1.067 131 Y CA -2.069 56.019 58.100 -0.020 0.000 1.114 131 Y CB 1.873 40.252 38.460 -0.134 0.000 1.208 131 Y HN 0.083 nan 8.280 nan 0.000 0.458 132 P HA 0.345 nan 4.420 nan 0.000 0.281 132 P C -0.951 176.513 177.300 0.273 0.000 1.249 132 P CA -0.638 62.576 63.100 0.189 0.000 0.810 132 P CB 1.395 33.179 31.700 0.140 0.000 1.008 133 R N 1.630 122.155 120.500 0.043 0.000 2.528 133 R HA 0.442 4.779 4.340 -0.004 0.000 0.271 133 R C -2.079 173.916 176.300 -0.508 0.000 1.056 133 R CA -1.712 54.239 56.100 -0.248 0.000 1.117 133 R CB -0.387 29.754 30.300 -0.266 0.000 1.085 133 R HN 0.383 nan 8.270 nan 0.000 0.530 134 P HA 0.026 nan 4.420 nan 0.000 0.272 134 P C -0.613 176.244 177.300 -0.738 0.000 1.223 134 P CA -0.007 62.360 63.100 -1.220 0.000 0.784 134 P CB 0.551 31.059 31.700 -1.988 0.000 0.923 135 Q N 1.283 120.810 119.800 -0.455 0.000 2.201 135 Q HA 0.244 4.582 4.340 -0.004 0.000 0.217 135 Q C -0.388 175.592 176.000 -0.033 0.000 0.860 135 Q CA 0.019 55.724 55.803 -0.164 0.000 0.984 135 Q CB -0.349 28.393 28.738 0.007 0.000 1.095 135 Q HN 0.510 nan 8.270 nan 0.000 0.477 136 F N -2.038 117.867 119.950 -0.075 0.000 2.662 136 F HA 0.546 5.071 4.527 -0.004 0.000 0.312 136 F C -0.872 174.942 175.800 0.024 0.000 1.113 136 F CA -1.866 56.125 58.000 -0.014 0.000 0.951 136 F CB 0.758 39.769 39.000 0.017 0.000 1.344 136 F HN -0.163 nan 8.300 nan 0.000 0.462 137 D N 0.661 121.231 120.400 0.283 0.000 2.487 137 D HA 0.561 5.198 4.640 -0.004 0.000 0.262 137 D C 0.993 177.512 176.300 0.364 0.000 1.130 137 D CA -0.329 53.812 54.000 0.236 0.000 1.038 137 D CB 1.033 41.907 40.800 0.123 0.000 1.142 137 D HN 0.806 nan 8.370 nan 0.000 0.575 138 A N -0.057 122.955 122.820 0.320 0.000 1.978 138 A HA -0.199 4.119 4.320 -0.004 0.000 0.220 138 A C 1.607 179.210 177.584 0.031 0.000 1.170 138 A CA 1.700 53.786 52.037 0.082 0.000 0.636 138 A CB -0.743 18.351 19.000 0.155 0.000 0.810 138 A HN 0.621 nan 8.150 nan 0.000 0.448 139 D N -0.592 119.852 120.400 0.074 0.000 2.123 139 D HA -0.114 4.524 4.640 -0.004 0.000 0.200 139 D C 2.193 178.512 176.300 0.033 0.000 0.976 139 D CA 1.337 55.362 54.000 0.042 0.000 0.831 139 D CB -0.355 40.471 40.800 0.044 0.000 0.974 139 D HN 0.626 nan 8.370 nan 0.000 0.469 140 Q N 0.409 120.252 119.800 0.071 0.000 2.084 140 Q HA -0.063 4.275 4.340 -0.004 0.000 0.202 140 Q C 2.306 178.269 176.000 -0.061 0.000 0.978 140 Q CA 1.328 57.152 55.803 0.035 0.000 0.844 140 Q CB -0.272 28.529 28.738 0.104 0.000 0.898 140 Q HN 0.242 nan 8.270 nan 0.000 0.426 141 G N 0.868 109.657 108.800 -0.019 0.000 2.421 141 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.216 141 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.216 141 G C 1.511 176.339 174.900 -0.119 0.000 1.171 141 G CA 0.902 45.890 45.100 -0.186 0.000 0.775 141 G HN 0.421 nan 8.290 nan 0.000 0.543 142 A N 1.096 123.878 122.820 -0.064 0.000 1.902 142 A HA -0.024 4.293 4.320 -0.004 0.000 0.217 142 A C 2.316 179.856 177.584 -0.074 0.000 1.181 142 A CA 2.057 54.050 52.037 -0.074 0.000 0.623 142 A CB -0.383 18.592 19.000 -0.042 0.000 0.818 142 A HN 0.408 nan 8.150 nan 0.000 0.443 143 K N 0.027 120.392 120.400 -0.059 0.000 2.032 143 K HA -0.089 4.229 4.320 -0.004 0.000 0.209 143 K C 2.280 178.836 176.600 -0.073 0.000 1.048 143 K CA 1.309 57.565 56.287 -0.052 0.000 0.927 143 K CB -0.419 32.059 32.500 -0.037 0.000 0.712 143 K HN 0.426 nan 8.250 nan 0.000 0.441 144 A N 1.176 123.931 122.820 -0.108 0.000 1.877 144 A HA -0.135 4.183 4.320 -0.004 0.000 0.216 144 A C 2.459 179.975 177.584 -0.113 0.000 1.186 144 A CA 1.580 53.543 52.037 -0.124 0.000 0.620 144 A CB -0.771 18.108 19.000 -0.201 0.000 0.822 144 A HN 0.084 nan 8.150 nan 0.000 0.443 145 V N -0.088 119.748 119.914 -0.132 0.000 2.295 145 V HA -0.267 3.851 4.120 -0.004 0.000 0.246 145 V C 2.532 178.574 176.094 -0.086 0.000 1.049 145 V CA 2.318 64.543 62.300 -0.124 0.000 1.024 145 V CB -0.723 30.997 31.823 -0.172 0.000 0.648 145 V HN 0.763 nan 8.190 nan 0.000 0.447 146 E N 0.266 120.422 120.200 -0.074 0.000 2.077 146 E HA -0.252 4.096 4.350 -0.004 0.000 0.193 146 E C 2.008 178.582 176.600 -0.043 0.000 0.989 146 E CA 1.414 57.783 56.400 -0.052 0.000 0.800 146 E CB -0.066 29.609 29.700 -0.041 0.000 0.746 146 E HN 0.564 nan 8.360 nan 0.000 0.452 147 N N 0.132 118.804 118.700 -0.046 0.000 2.309 147 N HA -0.099 4.639 4.740 -0.004 0.000 0.182 147 N C 1.071 176.560 175.510 -0.034 0.000 1.018 147 N CA 1.134 54.162 53.050 -0.037 0.000 0.876 147 N CB -0.095 38.369 38.487 -0.038 0.000 0.972 147 N HN 0.177 nan 8.380 nan 0.000 0.434 148 A N -0.678 122.117 122.820 -0.042 0.000 2.307 148 A HA 0.497 4.815 4.320 -0.004 0.000 0.218 148 A C 1.357 178.924 177.584 -0.028 0.000 1.228 148 A CA 0.602 52.619 52.037 -0.034 0.000 0.857 148 A CB -0.211 18.766 19.000 -0.040 0.000 0.897 148 A HN 0.288 nan 8.150 nan 0.000 0.495 149 G N -2.065 106.718 108.800 -0.029 0.000 2.179 149 G HA2 -0.010 3.947 3.960 -0.004 0.000 0.220 149 G HA3 -0.010 3.947 3.960 -0.004 0.000 0.220 149 G C 0.696 175.580 174.900 -0.027 0.000 0.990 149 G CA 0.093 45.179 45.100 -0.023 0.000 0.646 149 G HN 1.277 nan 8.290 nan 0.000 0.517 150 G N -1.011 107.765 108.800 -0.041 0.000 2.588 150 G HA2 0.638 4.595 3.960 -0.004 0.000 0.281 150 G HA3 0.638 4.595 3.960 -0.004 0.000 0.281 150 G C -0.167 174.706 174.900 -0.044 0.000 1.236 150 G CA 0.084 45.156 45.100 -0.047 0.000 0.969 150 G HN 0.919 nan 8.290 nan 0.000 0.504 151 V N 0.706 120.593 119.914 -0.045 0.000 2.513 151 V HA 0.344 4.462 4.120 -0.004 0.000 0.299 151 V C -0.411 175.662 176.094 -0.035 0.000 1.035 151 V CA -0.734 61.544 62.300 -0.038 0.000 0.889 151 V CB 1.690 33.489 31.823 -0.039 0.000 0.988 151 V HN 0.439 nan 8.190 nan 0.000 0.440 152 I N 3.788 124.345 120.570 -0.022 0.000 2.330 152 I HA 0.393 4.561 4.170 -0.004 0.000 0.286 152 I C 0.287 176.415 176.117 0.017 0.000 1.025 152 I CA -0.220 61.079 61.300 -0.002 0.000 1.197 152 I CB 1.127 39.124 38.000 -0.004 0.000 1.358 152 I HN 0.775 nan 8.210 nan 0.000 0.467 153 E N 7.050 127.281 120.200 0.051 0.000 2.313 153 E HA 0.466 4.814 4.350 -0.004 0.000 0.272 153 E C -1.136 175.520 176.600 0.094 0.000 1.038 153 E CA -0.585 55.835 56.400 0.033 0.000 0.863 153 E CB 1.133 30.837 29.700 0.005 0.000 1.060 153 E HN 0.313 nan 8.360 nan 0.000 0.402 154 M N 3.322 122.926 119.600 0.007 0.000 2.204 154 M HA 0.269 4.747 4.480 -0.004 0.000 0.293 154 M C -1.193 175.072 176.300 -0.059 0.000 0.994 154 M CA -0.678 54.620 55.300 -0.005 0.000 0.925 154 M CB 1.191 33.713 32.600 -0.130 0.000 1.577 154 M HN 0.597 nan 8.290 nan 0.000 0.439 155 H N 1.097 120.141 119.070 -0.044 0.000 2.500 155 H HA 0.661 5.215 4.556 -0.004 0.000 0.351 155 H C -0.308 175.037 175.328 0.029 0.000 1.281 155 H CA 0.146 56.158 56.048 -0.060 0.000 1.368 155 H CB 0.859 30.557 29.762 -0.106 0.000 1.616 155 H HN 0.667 nan 8.280 nan 0.000 0.591 156 H N -2.221 116.967 119.070 0.197 0.000 2.980 156 H HA 0.619 5.173 4.556 -0.003 0.000 0.367 156 H C 0.167 175.547 175.328 0.088 0.000 1.206 156 H CA -0.937 55.226 56.048 0.192 0.000 1.126 156 H CB 0.986 30.879 29.762 0.219 0.000 1.838 156 H HN 0.959 nan 8.280 nan 0.000 0.552 157 G N 0.113 109.042 108.800 0.214 0.000 2.796 157 G HA2 0.012 3.970 3.960 -0.004 0.000 0.571 157 G HA3 0.012 3.970 3.960 -0.004 0.000 0.571 157 G C -0.825 174.068 174.900 -0.011 0.000 1.370 157 G CA -0.372 44.791 45.100 0.105 0.000 0.856 157 G HN 0.876 nan 8.290 nan 0.000 0.538 158 S N 0.192 115.881 115.700 -0.019 0.000 2.651 158 S HA 0.626 5.093 4.470 -0.004 0.000 0.291 158 S C 0.066 174.615 174.600 -0.086 0.000 1.141 158 S CA -0.766 57.415 58.200 -0.031 0.000 1.027 158 S CB 1.052 64.269 63.200 0.027 0.000 1.043 158 S HN 0.620 nan 8.310 nan 0.000 0.530 159 H N 1.010 120.073 119.070 -0.011 0.000 2.764 159 H HA 0.343 4.897 4.556 -0.004 0.000 0.341 159 H C 0.207 175.494 175.328 -0.069 0.000 1.072 159 H CA 0.169 56.183 56.048 -0.057 0.000 1.444 159 H CB 0.850 30.599 29.762 -0.022 0.000 1.458 159 H HN 0.729 nan 8.280 nan 0.000 0.572 160 A N 3.753 126.570 122.820 -0.004 0.000 2.709 160 A HA 0.150 4.468 4.320 -0.004 0.000 0.241 160 A C 0.015 177.545 177.584 -0.090 0.000 0.879 160 A CA -0.545 51.473 52.037 -0.031 0.000 1.120 160 A CB 0.106 19.091 19.000 -0.025 0.000 1.226 160 A HN 0.593 nan 8.150 nan 0.000 0.468 161 E N 0.800 120.885 120.200 -0.192 0.000 2.415 161 E HA 0.222 4.570 4.350 -0.004 0.000 0.263 161 E C 0.584 177.113 176.600 -0.118 0.000 0.995 161 E CA 0.400 56.630 56.400 -0.284 0.000 0.915 161 E CB 0.709 29.915 29.700 -0.823 0.000 0.951 161 E HN 0.410 nan 8.360 nan 0.000 0.449 162 K N 1.115 121.476 120.400 -0.065 0.000 2.355 162 K HA 0.282 4.599 4.320 -0.004 0.000 0.198 162 K C -0.280 176.310 176.600 -0.018 0.000 1.039 162 K CA -0.060 56.209 56.287 -0.029 0.000 1.075 162 K CB 1.124 33.613 32.500 -0.019 0.000 0.870 162 K HN 0.233 nan 8.250 nan 0.000 0.540 163 V N 0.171 120.086 119.914 0.002 0.000 3.264 163 V HA 0.289 4.407 4.120 -0.004 0.000 0.294 163 V C -1.975 174.161 176.094 0.069 0.000 1.429 163 V CA -0.916 61.375 62.300 -0.016 0.000 1.053 163 V CB 2.422 34.157 31.823 -0.145 0.000 1.128 163 V HN -0.254 nan 8.190 nan 0.000 0.452 164 V N 4.621 124.584 119.914 0.082 0.000 2.409 164 V HA 0.523 4.641 4.120 -0.004 0.000 0.291 164 V C -1.208 174.909 176.094 0.038 0.000 1.020 164 V CA -0.562 61.864 62.300 0.210 0.000 0.848 164 V CB 1.438 33.486 31.823 0.375 0.000 0.990 164 V HN 0.754 nan 8.190 nan 0.000 0.430 165 Y N 4.687 125.100 120.300 0.188 0.000 2.326 165 Y HA 0.564 5.111 4.550 -0.005 0.000 0.337 165 Y C 0.364 176.344 175.900 0.133 0.000 1.023 165 Y CA -0.542 57.644 58.100 0.143 0.000 1.143 165 Y CB 1.470 40.005 38.460 0.125 0.000 1.183 165 Y HN 0.470 nan 8.280 nan 0.000 0.485 166 I N 4.130 124.847 120.570 0.246 0.000 2.371 166 I HA 0.159 4.327 4.170 -0.004 0.000 0.282 166 I C -0.454 175.791 176.117 0.215 0.000 1.031 166 I CA -0.630 60.780 61.300 0.183 0.000 1.180 166 I CB 0.655 38.712 38.000 0.095 0.000 1.336 166 I HN 0.563 nan 8.210 nan 0.000 0.467 167 N N 6.712 125.559 118.700 0.244 0.000 2.422 167 N HA 0.286 5.024 4.740 -0.004 0.000 0.264 167 N C 0.227 175.938 175.510 0.335 0.000 1.063 167 N CA -0.089 53.124 53.050 0.271 0.000 0.959 167 N CB 1.043 39.707 38.487 0.296 0.000 1.087 167 N HN 0.548 nan 8.380 nan 0.000 0.483 168 L N 2.412 123.789 121.223 0.256 0.000 2.693 168 L HA 0.279 4.617 4.340 -0.004 0.000 0.235 168 L C -0.072 176.895 176.870 0.162 0.000 1.127 168 L CA -0.181 54.807 54.840 0.247 0.000 0.914 168 L CB 0.383 42.533 42.059 0.152 0.000 1.193 168 L HN 0.312 nan 8.230 nan 0.000 0.502 169 V N 1.470 121.429 119.914 0.075 0.000 2.415 169 V HA 0.015 4.133 4.120 -0.004 0.000 0.267 169 V C 0.646 176.417 176.094 -0.539 0.000 1.042 169 V CA -0.355 61.869 62.300 -0.127 0.000 1.000 169 V CB 0.087 31.859 31.823 -0.085 0.000 1.015 169 V HN 0.274 nan 8.190 nan 0.000 0.478 170 E N 5.058 124.920 120.200 -0.564 0.000 2.442 170 E HA -0.007 4.341 4.350 -0.004 0.000 0.262 170 E C 0.614 176.506 176.600 -1.181 0.000 1.004 170 E CA 0.112 55.910 56.400 -1.004 0.000 0.928 170 E CB 0.044 29.488 29.700 -0.427 0.000 0.937 170 E HN 0.710 nan 8.360 nan 0.000 0.446 171 N N 1.792 119.321 118.700 -1.952 0.000 2.714 171 N HA -0.199 4.539 4.740 -0.004 0.000 0.250 171 N C -1.020 174.205 175.510 -0.474 0.000 1.117 171 N CA 1.368 53.834 53.050 -0.975 0.000 0.719 171 N CB -0.747 37.486 38.487 -0.424 0.000 1.081 171 N HN 0.452 nan 8.380 nan 0.000 0.557 172 K N -0.927 119.175 120.400 -0.497 0.000 2.480 172 K HA 0.684 5.002 4.320 -0.004 0.000 0.258 172 K C -0.064 176.632 176.600 0.160 0.000 0.990 172 K CA -0.525 55.699 56.287 -0.104 0.000 0.857 172 K CB 2.883 35.300 32.500 -0.137 0.000 1.384 172 K HN 0.010 nan 8.250 nan 0.000 0.446 173 T N 0.135 114.782 114.554 0.155 0.000 2.671 173 T HA 0.598 4.946 4.350 -0.004 0.000 0.300 173 T C -1.821 172.928 174.700 0.082 0.000 1.238 173 T CA -0.660 61.559 62.100 0.198 0.000 1.020 173 T CB 0.980 69.990 68.868 0.236 0.000 1.503 173 T HN 0.378 nan 8.240 nan 0.000 0.497 174 L N 1.800 123.060 121.223 0.062 0.000 2.341 174 L HA 0.664 5.002 4.340 -0.004 0.000 0.267 174 L C -0.347 176.536 176.870 0.020 0.000 1.009 174 L CA -1.057 53.774 54.840 -0.016 0.000 0.819 174 L CB 2.046 44.039 42.059 -0.111 0.000 1.323 174 L HN 0.596 nan 8.230 nan 0.000 0.425 175 E N 1.510 121.705 120.200 -0.009 0.000 2.222 175 E HA 0.441 4.789 4.350 -0.004 0.000 0.267 175 E C -2.399 174.203 176.600 0.003 0.000 0.963 175 E CA -1.939 54.467 56.400 0.009 0.000 0.837 175 E CB 1.322 31.000 29.700 -0.038 0.000 1.183 175 E HN 0.249 nan 8.360 nan 0.000 0.403 176 P HA 0.064 nan 4.420 nan 0.000 0.269 176 P C -0.582 176.710 177.300 -0.013 0.000 1.209 176 P CA 0.165 63.278 63.100 0.020 0.000 0.776 176 P CB 0.501 32.227 31.700 0.043 0.000 0.876 177 D N 1.367 121.759 120.400 -0.012 0.000 2.389 177 D HA 0.032 4.670 4.640 -0.004 0.000 0.256 177 D C 0.900 177.190 176.300 -0.018 0.000 1.239 177 D CA -0.342 53.646 54.000 -0.019 0.000 0.925 177 D CB 0.771 41.563 40.800 -0.013 0.000 1.145 177 D HN 0.434 nan 8.370 nan 0.000 0.542 178 E N 1.701 121.892 120.200 -0.014 0.000 2.265 178 E HA -0.167 4.181 4.350 -0.004 0.000 0.196 178 E C 0.140 176.737 176.600 -0.006 0.000 0.996 178 E CA 0.967 57.358 56.400 -0.015 0.000 0.832 178 E CB 0.230 29.937 29.700 0.012 0.000 0.756 178 E HN 0.287 nan 8.360 nan 0.000 0.491 179 D N 0.408 120.807 120.400 -0.001 0.000 2.367 179 D HA 0.002 4.639 4.640 -0.004 0.000 0.207 179 D C -0.066 176.232 176.300 -0.004 0.000 1.034 179 D CA 0.464 54.465 54.000 0.001 0.000 0.861 179 D CB 0.406 41.209 40.800 0.004 0.000 0.943 179 D HN 0.095 nan 8.370 nan 0.000 0.515 180 D N 1.141 121.537 120.400 -0.006 0.000 2.714 180 D HA 0.055 4.693 4.640 -0.004 0.000 0.264 180 D C -0.548 175.752 176.300 -0.001 0.000 1.231 180 D CA -0.287 53.712 54.000 -0.001 0.000 0.802 180 D CB 0.260 41.065 40.800 0.008 0.000 1.319 180 D HN -0.152 nan 8.370 nan 0.000 0.528 181 Q N 1.684 121.469 119.800 -0.025 0.000 2.394 181 Q HA 0.423 4.761 4.340 -0.004 0.000 0.248 181 Q C 0.418 176.390 176.000 -0.046 0.000 0.992 181 Q CA -0.185 55.587 55.803 -0.051 0.000 0.888 181 Q CB 1.411 30.085 28.738 -0.105 0.000 1.257 181 Q HN 0.361 nan 8.270 nan 0.000 0.462 182 R N 0.788 121.264 120.500 -0.040 0.000 2.643 182 R HA 0.388 4.726 4.340 -0.004 0.000 0.269 182 R C -1.726 174.588 176.300 0.024 0.000 1.037 182 R CA -0.701 55.419 56.100 0.032 0.000 0.894 182 R CB 0.407 30.858 30.300 0.253 0.000 1.238 182 R HN 0.391 nan 8.270 nan 0.000 0.459 183 F N 1.546 121.580 119.950 0.141 0.000 2.384 183 F HA 0.518 5.043 4.527 -0.003 0.000 0.338 183 F C 0.607 176.514 175.800 0.178 0.000 1.103 183 F CA -0.540 57.538 58.000 0.131 0.000 1.157 183 F CB 1.006 40.069 39.000 0.106 0.000 1.167 183 F HN 0.317 nan 8.300 nan 0.000 0.529 184 I N 3.579 124.365 120.570 0.361 0.000 2.447 184 I HA 0.391 4.559 4.170 -0.004 0.000 0.287 184 I C -1.274 174.961 176.117 0.196 0.000 1.023 184 I CA -0.751 60.715 61.300 0.277 0.000 1.083 184 I CB 1.847 39.967 38.000 0.201 0.000 1.245 184 I HN 0.100 nan 8.210 nan 0.000 0.434 185 V N 4.643 124.665 119.914 0.180 0.000 2.407 185 V HA 0.290 4.408 4.120 -0.004 0.000 0.291 185 V C -0.594 175.581 176.094 0.135 0.000 1.018 185 V CA -0.676 61.697 62.300 0.122 0.000 0.842 185 V CB 1.777 33.647 31.823 0.079 0.000 0.996 185 V HN 0.580 nan 8.190 nan 0.000 0.426 186 D N 4.399 124.828 120.400 0.048 0.000 2.494 186 D HA 0.206 4.844 4.640 -0.004 0.000 0.217 186 D C 1.311 177.450 176.300 -0.268 0.000 1.153 186 D CA 0.233 54.165 54.000 -0.114 0.000 0.954 186 D CB 1.685 42.277 40.800 -0.346 0.000 1.034 186 D HN 0.705 nan 8.370 nan 0.000 0.518 187 G N 2.155 110.958 108.800 0.004 0.000 2.442 187 G HA2 -0.254 3.703 3.960 -0.004 0.000 0.219 187 G HA3 -0.254 3.703 3.960 -0.004 0.000 0.219 187 G C 1.450 176.261 174.900 -0.148 0.000 1.141 187 G CA 0.168 45.272 45.100 0.006 0.000 0.763 187 G HN 0.608 nan 8.290 nan 0.000 0.554 188 W N 0.969 122.255 121.300 -0.024 0.000 2.392 188 W HA 0.174 4.830 4.660 -0.007 0.000 0.279 188 W C 2.007 178.477 176.519 -0.080 0.000 1.225 188 W CA 0.884 58.202 57.345 -0.046 0.000 1.233 188 W CB -0.944 28.507 29.460 -0.015 0.000 1.122 188 W HN 0.298 nan 8.180 nan 0.000 0.561 189 A N 1.626 123.752 122.820 -1.156 0.000 2.014 189 A HA 0.155 4.473 4.320 -0.004 0.000 0.218 189 A C 2.352 179.663 177.584 -0.455 0.000 1.163 189 A CA 2.148 53.586 52.037 -0.998 0.000 0.652 189 A CB -0.895 17.391 19.000 -1.191 0.000 0.808 189 A HN 0.316 nan 8.150 nan 0.000 0.449 190 A N -0.276 122.152 122.820 -0.654 0.000 1.902 190 A HA 0.134 4.452 4.320 -0.004 0.000 0.217 190 A C 2.355 179.754 177.584 -0.309 0.000 1.181 190 A CA 1.807 53.400 52.037 -0.739 0.000 0.623 190 A CB -1.242 16.897 19.000 -1.434 0.000 0.818 190 A HN 0.661 nan 8.150 nan 0.000 0.443 191 G N -0.273 108.399 108.800 -0.214 0.000 2.408 191 G HA2 -0.241 3.716 3.960 -0.004 0.000 0.217 191 G HA3 -0.241 3.716 3.960 -0.004 0.000 0.217 191 G C 1.600 176.449 174.900 -0.086 0.000 1.150 191 G CA 1.160 46.201 45.100 -0.098 0.000 0.776 191 G HN 0.619 nan 8.290 nan 0.000 0.542 192 K N -0.378 119.973 120.400 -0.082 0.000 2.103 192 K HA -0.043 4.275 4.320 -0.004 0.000 0.207 192 K C 1.380 177.766 176.600 -0.356 0.000 1.048 192 K CA 0.950 57.137 56.287 -0.167 0.000 0.930 192 K CB -0.287 32.134 32.500 -0.132 0.000 0.716 192 K HN 0.304 nan 8.250 nan 0.000 0.444 193 F N 0.622 120.512 119.950 -0.100 0.000 2.692 193 F HA 0.255 4.779 4.527 -0.004 0.000 0.303 193 F C 1.193 176.950 175.800 -0.072 0.000 1.114 193 F CA 0.523 58.475 58.000 -0.079 0.000 1.361 193 F CB 0.515 39.451 39.000 -0.106 0.000 1.063 193 F HN 0.293 nan 8.300 nan 0.000 0.550 194 G N 1.143 109.944 108.800 0.001 0.000 2.225 194 G HA2 -0.305 3.652 3.960 -0.004 0.000 0.267 194 G HA3 -0.305 3.652 3.960 -0.004 0.000 0.267 194 G C 0.371 175.279 174.900 0.013 0.000 1.024 194 G CA 0.033 45.129 45.100 -0.007 0.000 0.784 194 G HN 0.322 nan 8.290 nan 0.000 0.507 195 L N -0.410 120.812 121.223 -0.003 0.000 2.475 195 L HA 0.333 4.670 4.340 -0.004 0.000 0.253 195 L C 0.820 177.694 176.870 0.007 0.000 1.198 195 L CA -0.667 54.174 54.840 0.003 0.000 0.814 195 L CB 0.371 42.400 42.059 -0.050 0.000 1.134 195 L HN 0.140 nan 8.230 nan 0.000 0.478 196 D N 0.572 120.997 120.400 0.042 0.000 2.374 196 D HA 0.077 4.715 4.640 -0.004 0.000 0.240 196 D C 0.822 177.169 176.300 0.078 0.000 1.229 196 D CA -0.142 53.889 54.000 0.051 0.000 0.895 196 D CB 1.432 42.260 40.800 0.046 0.000 1.046 196 D HN 0.229 nan 8.370 nan 0.000 0.498 197 V N 5.936 125.881 119.914 0.051 0.000 2.343 197 V HA -0.141 3.977 4.120 -0.004 0.000 0.247 197 V C -0.745 175.433 176.094 0.140 0.000 1.051 197 V CA 1.344 63.684 62.300 0.067 0.000 1.036 197 V CB -1.152 30.681 31.823 0.018 0.000 0.654 197 V HN 0.506 nan 8.190 nan 0.000 0.451 198 P HA -0.134 nan 4.420 nan 0.000 0.216 198 P C 1.714 179.071 177.300 0.095 0.000 1.153 198 P CA 1.394 64.541 63.100 0.078 0.000 0.848 198 P CB -0.023 31.705 31.700 0.047 0.000 0.787 199 K N -1.517 118.947 120.400 0.106 0.000 2.057 199 K HA -0.164 4.153 4.320 -0.004 0.000 0.207 199 K C 2.040 178.747 176.600 0.178 0.000 1.049 199 K CA 1.362 57.721 56.287 0.121 0.000 0.931 199 K CB -0.736 31.822 32.500 0.096 0.000 0.714 199 K HN 0.109 nan 8.250 nan 0.000 0.440 200 F N 1.758 121.728 119.950 0.033 0.000 2.102 200 F HA -0.203 4.320 4.527 -0.006 0.000 0.298 200 F C 1.765 177.550 175.800 -0.024 0.000 1.105 200 F CA 1.361 59.363 58.000 0.003 0.000 1.239 200 F CB -0.156 38.828 39.000 -0.027 0.000 0.991 200 F HN -0.094 nan 8.300 nan 0.000 0.474 201 L N -0.105 121.225 121.223 0.178 0.000 2.093 201 L HA -0.230 4.108 4.340 -0.004 0.000 0.208 201 L C 2.384 179.190 176.870 -0.108 0.000 1.085 201 L CA 0.586 55.428 54.840 0.004 0.000 0.755 201 L CB -0.667 41.437 42.059 0.074 0.000 0.904 201 L HN 0.210 nan 8.230 nan 0.000 0.435 202 I N 0.198 120.746 120.570 -0.037 0.000 2.353 202 I HA -0.176 3.992 4.170 -0.004 0.000 0.248 202 I C 2.792 178.911 176.117 0.004 0.000 1.119 202 I CA 1.373 62.654 61.300 -0.031 0.000 1.417 202 I CB -1.477 36.535 38.000 0.020 0.000 1.078 202 I HN 0.145 nan 8.210 nan 0.000 0.421 203 A N 0.841 123.664 122.820 0.006 0.000 1.930 203 A HA -0.067 4.251 4.320 -0.004 0.000 0.217 203 A C 2.556 180.112 177.584 -0.048 0.000 1.175 203 A CA 1.728 53.786 52.037 0.036 0.000 0.627 203 A CB -0.608 18.359 19.000 -0.056 0.000 0.815 203 A HN 0.387 nan 8.150 nan 0.000 0.443 204 A N -0.138 122.526 122.820 -0.260 0.000 1.898 204 A HA 0.221 4.538 4.320 -0.004 0.000 0.216 204 A C 2.486 180.001 177.584 -0.115 0.000 1.181 204 A CA 1.862 53.722 52.037 -0.294 0.000 0.620 204 A CB -0.938 17.783 19.000 -0.465 0.000 0.819 204 A HN 0.978 nan 8.150 nan 0.000 0.442 205 A N -0.015 122.744 122.820 -0.101 0.000 1.877 205 A HA 0.161 4.479 4.320 -0.004 0.000 0.216 205 A C 2.493 180.207 177.584 0.217 0.000 1.186 205 A CA 2.060 54.107 52.037 0.017 0.000 0.620 205 A CB -1.021 17.816 19.000 -0.272 0.000 0.822 205 A HN 1.061 nan 8.150 nan 0.000 0.443 206 A N -1.144 121.755 122.820 0.132 0.000 1.972 206 A HA -0.060 4.258 4.320 -0.004 0.000 0.219 206 A C 2.267 179.886 177.584 0.058 0.000 1.169 206 A CA 2.221 54.335 52.037 0.128 0.000 0.635 206 A CB -1.138 17.961 19.000 0.166 0.000 0.810 206 A HN 0.435 nan 8.150 nan 0.000 0.446 207 T N -0.400 114.208 114.554 0.090 0.000 2.708 207 T HA -0.114 4.233 4.350 -0.004 0.000 0.266 207 T C 1.890 176.535 174.700 -0.092 0.000 1.037 207 T CA 1.616 63.737 62.100 0.036 0.000 1.146 207 T CB -0.408 68.545 68.868 0.142 0.000 0.865 207 T HN 0.157 nan 8.240 nan 0.000 0.435 208 V N 1.491 121.336 119.914 -0.115 0.000 2.343 208 V HA -0.186 3.932 4.120 -0.004 0.000 0.247 208 V C 2.452 178.479 176.094 -0.111 0.000 1.051 208 V CA 1.727 63.902 62.300 -0.208 0.000 1.036 208 V CB -0.626 31.127 31.823 -0.116 0.000 0.654 208 V HN 0.547 nan 8.190 nan 0.000 0.451 209 E N -0.320 119.870 120.200 -0.017 0.000 2.051 209 E HA -0.232 4.116 4.350 -0.004 0.000 0.192 209 E C 2.225 178.774 176.600 -0.084 0.000 0.991 209 E CA 1.578 57.947 56.400 -0.053 0.000 0.799 209 E CB -0.243 29.484 29.700 0.045 0.000 0.748 209 E HN 0.512 nan 8.360 nan 0.000 0.449 210 M N 0.234 119.775 119.600 -0.099 0.000 2.296 210 M HA -0.097 4.381 4.480 -0.004 0.000 0.265 210 M C 1.646 177.872 176.300 -0.124 0.000 1.064 210 M CA 1.021 56.239 55.300 -0.136 0.000 1.109 210 M CB 0.050 32.516 32.600 -0.222 0.000 1.396 210 M HN 0.108 nan 8.290 nan 0.000 0.430 211 L N -0.535 120.618 121.223 -0.116 0.000 2.611 211 L HA 0.221 4.559 4.340 -0.004 0.000 0.229 211 L C 1.138 177.968 176.870 -0.067 0.000 1.137 211 L CA -0.092 54.690 54.840 -0.097 0.000 0.901 211 L CB -0.469 41.523 42.059 -0.111 0.000 1.098 211 L HN 0.541 nan 8.230 nan 0.000 0.456 212 G N 0.624 109.380 108.800 -0.074 0.000 2.198 212 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.260 212 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.260 212 G C 0.585 175.459 174.900 -0.043 0.000 1.025 212 G CA 0.083 45.144 45.100 -0.065 0.000 0.769 212 G HN 0.512 nan 8.290 nan 0.000 0.507 213 G N -0.111 108.674 108.800 -0.024 0.000 2.621 213 G HA2 0.650 4.608 3.960 -0.004 0.000 0.271 213 G HA3 0.650 4.608 3.960 -0.004 0.000 0.271 213 G C -1.626 173.238 174.900 -0.060 0.000 1.236 213 G CA -0.419 44.736 45.100 0.091 0.000 0.958 213 G HN 0.331 nan 8.290 nan 0.000 0.512 214 P HA 0.237 nan 4.420 nan 0.000 0.282 214 P C -0.666 176.371 177.300 -0.438 0.000 1.274 214 P CA -0.207 62.796 63.100 -0.162 0.000 0.770 214 P CB 1.071 32.738 31.700 -0.055 0.000 0.867 215 K N 3.803 123.791 120.400 -0.687 0.000 3.006 215 K HA 0.149 4.466 4.320 -0.004 0.000 0.265 215 K C 0.183 176.406 176.600 -0.629 0.000 1.279 215 K CA 0.039 55.452 56.287 -1.457 0.000 1.229 215 K CB -0.126 31.537 32.500 -1.395 0.000 1.555 215 K HN 0.337 nan 8.250 nan 0.000 0.300 216 K N 0.917 121.185 120.400 -0.221 0.000 2.471 216 K HA 0.526 4.843 4.320 -0.004 0.000 0.252 216 K C -1.176 175.577 176.600 0.255 0.000 0.938 216 K CA -0.649 55.691 56.287 0.087 0.000 0.796 216 K CB 2.230 34.724 32.500 -0.010 0.000 1.161 216 K HN 0.158 nan 8.250 nan 0.000 0.425 217 A N 2.928 125.930 122.820 0.304 0.000 2.386 217 A HA 0.606 4.924 4.320 -0.004 0.000 0.311 217 A C -1.192 176.417 177.584 0.042 0.000 1.068 217 A CA -0.839 51.315 52.037 0.195 0.000 0.743 217 A CB 1.122 20.240 19.000 0.197 0.000 1.258 217 A HN 0.653 nan 8.150 nan 0.000 0.429 218 K N 1.630 122.001 120.400 -0.049 0.000 2.450 218 K HA 0.484 4.802 4.320 -0.004 0.000 0.257 218 K C -1.499 175.158 176.600 0.094 0.000 0.953 218 K CA -0.490 55.786 56.287 -0.018 0.000 0.844 218 K CB 1.652 34.061 32.500 -0.151 0.000 1.103 218 K HN 0.520 nan 8.250 nan 0.000 0.429 219 I N 3.508 124.137 120.570 0.099 0.000 2.312 219 I HA 0.075 4.243 4.170 -0.004 0.000 0.291 219 I C -0.219 175.984 176.117 0.143 0.000 1.031 219 I CA -0.467 60.902 61.300 0.115 0.000 1.293 219 I CB 1.274 39.317 38.000 0.071 0.000 1.403 219 I HN 0.226 nan 8.210 nan 0.000 0.484 220 V N 7.753 127.775 119.914 0.179 0.000 2.406 220 V HA 0.428 4.546 4.120 -0.004 0.000 0.272 220 V C 0.304 176.470 176.094 0.120 0.000 1.043 220 V CA -0.511 61.886 62.300 0.161 0.000 0.915 220 V CB 0.584 32.511 31.823 0.173 0.000 0.988 220 V HN 0.602 nan 8.190 nan 0.000 0.466 221 I N 3.286 123.914 120.570 0.095 0.000 2.797 221 I HA 0.747 4.914 4.170 -0.004 0.000 0.307 221 I C -2.632 173.519 176.117 0.057 0.000 1.033 221 I CA -2.860 58.482 61.300 0.072 0.000 1.071 221 I CB 2.001 40.038 38.000 0.063 0.000 1.255 221 I HN 0.327 nan 8.210 nan 0.000 0.445 222 P HA 0.000 nan 4.420 nan 0.000 0.216 222 P CA 0.000 63.114 63.100 0.023 0.000 0.800 222 P CB 0.000 31.701 31.700 0.003 0.000 0.726