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 2w3q_1_A DATA FIRST_RESID -3 DATA SEQUENCE PLGSMPFHAE PLKPSDEIDM DLGHSVAAQK FKEIREVLEG NRYWARKVTS DATA SEQUENCE EEPEFMAEQV KGQAPNFLWI GCADSRVPEV TIMARKPGDV FVQRNVANQF DATA SEQUENCE KPEDDSSQAL LNYAIMNVGV THVMVVGHTG CGGCIAAFDQ PLPXXXXXGG DATA SEQUENCE TPLVRYLEPI IRLKHSLPEG SDVNDLIKEN VKMAVKNVVN SPTIQGAWEQ DATA SEQUENCE ARKGEFREVF VHGWLYDLST GNIVDLNVTQ GPHP 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 -3 P HA 0.000 nan 4.420 nan 0.000 0.216 -3 P C 0.000 177.311 177.300 0.018 0.000 1.155 -3 P CA 0.000 63.136 63.100 0.060 0.000 0.800 -3 P CB 0.000 31.745 31.700 0.076 0.000 0.726 -2 L N 2.312 123.526 121.223 -0.015 0.000 2.400 -2 L HA 0.503 4.835 4.340 -0.014 0.000 0.262 -2 L C 1.264 178.103 176.870 -0.052 0.000 1.309 -2 L CA 1.564 56.375 54.840 -0.048 0.000 1.186 -2 L CB -1.239 40.760 42.059 -0.100 0.000 1.375 -2 L HN 0.815 nan 8.230 nan 0.000 0.433 -1 G N 1.673 110.459 108.800 -0.024 0.000 2.728 -1 G HA2 -0.240 3.712 3.960 -0.014 0.000 0.294 -1 G HA3 -0.240 3.712 3.960 -0.014 0.000 0.294 -1 G C 0.678 175.578 174.900 -0.001 0.000 1.342 -1 G CA -0.103 44.986 45.100 -0.018 0.000 0.866 -1 G HN 0.535 nan 8.290 nan 0.000 0.534 0 S N -1.120 114.583 115.700 0.005 0.000 2.446 0 S HA 0.250 4.712 4.470 -0.014 0.000 0.225 0 S C 1.424 176.053 174.600 0.048 0.000 1.016 0 S CA 1.570 59.785 58.200 0.025 0.000 0.943 0 S CB 0.165 63.377 63.200 0.020 0.000 0.786 0 S HN 0.668 nan 8.310 nan 0.000 0.508 1 M N 1.762 121.384 119.600 0.038 0.000 3.124 1 M HA 0.303 4.775 4.480 -0.014 0.000 0.298 1 M C -2.275 174.051 176.300 0.043 0.000 1.403 1 M CA -1.273 54.078 55.300 0.086 0.000 0.651 1 M CB 1.651 34.305 32.600 0.090 0.000 1.412 1 M HN 0.058 nan 8.290 nan 0.000 0.477 2 P HA 0.034 nan 4.420 nan 0.000 0.233 2 P C 0.301 177.324 177.300 -0.463 0.000 1.167 2 P CA 1.064 64.007 63.100 -0.261 0.000 0.770 2 P CB 0.096 31.578 31.700 -0.363 0.000 0.837 3 F N -2.402 117.581 119.950 0.054 0.000 2.772 3 F HA 0.244 4.762 4.527 -0.014 0.000 0.316 3 F C 0.838 176.669 175.800 0.051 0.000 1.114 3 F CA -0.806 57.217 58.000 0.038 0.000 1.191 3 F CB -0.604 38.402 39.000 0.010 0.000 1.065 3 F HN -0.081 nan 8.300 nan 0.000 0.534 4 H N 1.270 120.404 119.070 0.107 0.000 2.848 4 H HA 0.546 5.094 4.556 -0.014 0.000 0.317 4 H C 0.195 175.557 175.328 0.056 0.000 1.046 4 H CA -0.325 55.767 56.048 0.074 0.000 1.470 4 H CB 0.768 30.555 29.762 0.042 0.000 1.483 4 H HN 0.239 nan 8.280 nan 0.000 0.548 5 A N 4.791 127.711 122.820 0.166 0.000 2.354 5 A HA 0.224 4.536 4.320 -0.014 0.000 0.269 5 A C -0.173 177.553 177.584 0.238 0.000 1.109 5 A CA -0.643 51.487 52.037 0.155 0.000 0.800 5 A CB 0.415 19.452 19.000 0.062 0.000 1.045 5 A HN 0.886 nan 8.150 nan 0.000 0.489 6 E N 2.224 122.509 120.200 0.141 0.000 2.204 6 E HA 0.441 4.783 4.350 -0.014 0.000 0.276 6 E C -2.086 174.558 176.600 0.074 0.000 0.974 6 E CA -1.675 54.787 56.400 0.103 0.000 0.815 6 E CB 0.775 30.510 29.700 0.059 0.000 1.119 6 E HN 0.612 nan 8.360 nan 0.000 0.393 7 P HA 0.045 nan 4.420 nan 0.000 0.270 7 P C -0.415 176.908 177.300 0.038 0.000 1.223 7 P CA -0.127 63.001 63.100 0.046 0.000 0.785 7 P CB 0.613 32.338 31.700 0.042 0.000 0.923 8 L N 0.984 122.226 121.223 0.031 0.000 2.467 8 L HA 0.109 4.441 4.340 -0.014 0.000 0.270 8 L C 1.325 178.213 176.870 0.031 0.000 1.205 8 L CA -0.224 54.633 54.840 0.028 0.000 0.828 8 L CB -0.191 41.881 42.059 0.022 0.000 1.101 8 L HN 0.347 nan 8.230 nan 0.000 0.479 9 K N 2.738 123.159 120.400 0.034 0.000 2.485 9 K HA -0.015 4.296 4.320 -0.014 0.000 0.277 9 K C -1.537 175.092 176.600 0.048 0.000 0.990 9 K CA -1.087 55.227 56.287 0.045 0.000 0.994 9 K CB 0.518 33.046 32.500 0.047 0.000 0.906 9 K HN 0.305 nan 8.250 nan 0.000 0.488 10 P HA -0.250 nan 4.420 nan 0.000 0.216 10 P C 1.240 178.562 177.300 0.036 0.000 1.153 10 P CA 1.549 64.686 63.100 0.062 0.000 0.858 10 P CB 0.172 31.979 31.700 0.179 0.000 0.789 11 S N -1.469 114.296 115.700 0.109 0.000 2.399 11 S HA -0.168 4.294 4.470 -0.014 0.000 0.231 11 S C 1.682 176.304 174.600 0.036 0.000 1.022 11 S CA 1.429 59.690 58.200 0.101 0.000 0.983 11 S CB -1.170 62.115 63.200 0.142 0.000 0.803 11 S HN 0.078 nan 8.310 nan 0.000 0.480 12 D N 1.614 122.032 120.400 0.032 0.000 2.123 12 D HA 0.002 4.634 4.640 -0.014 0.000 0.200 12 D C 2.120 178.423 176.300 0.005 0.000 0.976 12 D CA 1.048 55.059 54.000 0.019 0.000 0.831 12 D CB -0.322 40.492 40.800 0.023 0.000 0.974 12 D HN 0.607 nan 8.370 nan 0.000 0.469 13 E N 0.274 120.471 120.200 -0.004 0.000 2.077 13 E HA -0.105 4.236 4.350 -0.014 0.000 0.193 13 E C 2.308 178.887 176.600 -0.035 0.000 0.989 13 E CA 0.486 56.876 56.400 -0.016 0.000 0.800 13 E CB 0.023 29.709 29.700 -0.022 0.000 0.746 13 E HN 0.312 nan 8.360 nan 0.000 0.452 14 I N 1.487 122.014 120.570 -0.072 0.000 2.315 14 I HA -0.234 3.928 4.170 -0.014 0.000 0.248 14 I C 1.818 177.914 176.117 -0.036 0.000 1.117 14 I CA 0.852 62.093 61.300 -0.098 0.000 1.404 14 I CB -0.163 37.694 38.000 -0.238 0.000 1.071 14 I HN -0.018 nan 8.210 nan 0.000 0.419 15 D N 0.715 121.106 120.400 -0.016 0.000 2.123 15 D HA -0.198 4.434 4.640 -0.014 0.000 0.196 15 D C 2.278 178.584 176.300 0.010 0.000 0.992 15 D CA 1.535 55.536 54.000 0.003 0.000 0.833 15 D CB -0.190 40.616 40.800 0.011 0.000 0.954 15 D HN 0.303 nan 8.370 nan 0.000 0.455 16 M N 0.460 120.066 119.600 0.011 0.000 2.132 16 M HA -0.126 4.346 4.480 -0.014 0.000 0.263 16 M C 1.471 177.796 176.300 0.043 0.000 1.065 16 M CA 1.076 56.389 55.300 0.021 0.000 1.122 16 M CB -0.039 32.571 32.600 0.016 0.000 1.365 16 M HN -0.108 nan 8.290 nan 0.000 0.411 17 D N 0.566 120.991 120.400 0.040 0.000 2.182 17 D HA -0.116 4.515 4.640 -0.014 0.000 0.201 17 D C 1.786 178.196 176.300 0.184 0.000 0.986 17 D CA 1.242 55.291 54.000 0.081 0.000 0.847 17 D CB -0.238 40.587 40.800 0.042 0.000 0.942 17 D HN 0.391 nan 8.370 nan 0.000 0.467 18 L N 0.390 121.669 121.223 0.094 0.000 2.591 18 L HA 0.149 4.481 4.340 -0.014 0.000 0.228 18 L C 2.335 179.166 176.870 -0.066 0.000 1.133 18 L CA 0.047 54.903 54.840 0.027 0.000 0.880 18 L CB -0.190 41.862 42.059 -0.011 0.000 1.033 18 L HN -0.003 nan 8.230 nan 0.000 0.450 19 G N 0.347 109.158 108.800 0.019 0.000 2.462 19 G HA2 -0.296 3.656 3.960 -0.014 0.000 0.220 19 G HA3 -0.296 3.656 3.960 -0.014 0.000 0.220 19 G C 1.473 176.368 174.900 -0.008 0.000 1.121 19 G CA 0.886 45.987 45.100 0.002 0.000 0.758 19 G HN 0.622 nan 8.290 nan 0.000 0.559 20 H N -0.056 119.019 119.070 0.008 0.000 2.456 20 H HA 0.044 4.591 4.556 -0.014 0.000 0.296 20 H C 0.932 176.270 175.328 0.016 0.000 1.079 20 H CA 1.150 57.205 56.048 0.011 0.000 1.322 20 H CB -0.438 29.331 29.762 0.010 0.000 1.388 20 H HN 0.246 nan 8.280 nan 0.000 0.538 21 S N 0.946 116.233 115.700 -0.689 0.000 2.416 21 S HA 0.280 4.742 4.470 -0.014 0.000 0.287 21 S C 1.317 175.819 174.600 -0.163 0.000 1.139 21 S CA -0.484 57.448 58.200 -0.446 0.000 1.058 21 S CB 0.867 63.791 63.200 -0.460 0.000 0.967 21 S HN 0.188 nan 8.310 nan 0.000 0.495 22 V N 6.134 126.004 119.914 -0.073 0.000 2.261 22 V HA -0.168 3.943 4.120 -0.014 0.000 0.246 22 V C 2.784 178.873 176.094 -0.008 0.000 1.047 22 V CA 2.369 64.652 62.300 -0.029 0.000 1.015 22 V CB -1.362 30.460 31.823 -0.002 0.000 0.642 22 V HN 0.962 nan 8.190 nan 0.000 0.446 23 A N -0.073 122.774 122.820 0.045 0.000 1.933 23 A HA -0.090 4.222 4.320 -0.014 0.000 0.218 23 A C 2.382 180.056 177.584 0.151 0.000 1.175 23 A CA 1.950 54.091 52.037 0.173 0.000 0.628 23 A CB -0.769 18.372 19.000 0.236 0.000 0.814 23 A HN 0.603 nan 8.150 nan 0.000 0.444 24 A N -0.952 121.894 122.820 0.044 0.000 2.019 24 A HA -0.162 4.150 4.320 -0.014 0.000 0.219 24 A C 1.989 179.576 177.584 0.005 0.000 1.164 24 A CA 1.606 53.660 52.037 0.029 0.000 0.644 24 A CB -0.335 18.645 19.000 -0.035 0.000 0.805 24 A HN 0.511 nan 8.150 nan 0.000 0.449 25 Q N -0.465 119.316 119.800 -0.033 0.000 2.311 25 Q HA 0.001 4.333 4.340 -0.014 0.000 0.203 25 Q C 1.365 177.301 176.000 -0.105 0.000 0.954 25 Q CA 0.860 56.630 55.803 -0.056 0.000 0.885 25 Q CB -0.129 28.573 28.738 -0.059 0.000 0.963 25 Q HN 0.481 nan 8.270 nan 0.000 0.471 26 K N -0.369 119.925 120.400 -0.176 0.000 2.276 26 K HA 0.163 4.475 4.320 -0.014 0.000 0.198 26 K C 0.023 176.267 176.600 -0.594 0.000 1.052 26 K CA 0.320 56.342 56.287 -0.442 0.000 0.984 26 K CB 0.499 32.573 32.500 -0.710 0.000 0.836 26 K HN 0.069 nan 8.250 nan 0.000 0.490 27 F N 1.001 120.943 119.950 -0.013 0.000 2.496 27 F HA 0.285 4.804 4.527 -0.014 0.000 0.341 27 F C 1.235 177.031 175.800 -0.007 0.000 1.134 27 F CA -1.133 56.861 58.000 -0.009 0.000 0.968 27 F CB 1.735 40.728 39.000 -0.010 0.000 1.205 27 F HN -0.246 nan 8.300 nan 0.000 0.436 28 K N 2.432 122.916 120.400 0.140 0.000 2.113 28 K HA -0.211 4.101 4.320 -0.014 0.000 0.208 28 K C 1.905 178.563 176.600 0.097 0.000 1.047 28 K CA 2.238 58.579 56.287 0.090 0.000 0.928 28 K CB 0.000 32.536 32.500 0.060 0.000 0.716 28 K HN 0.659 nan 8.250 nan 0.000 0.446 29 E N 0.586 120.853 120.200 0.113 0.000 2.204 29 E HA -0.185 4.157 4.350 -0.014 0.000 0.194 29 E C 1.855 178.486 176.600 0.052 0.000 0.989 29 E CA 1.016 57.455 56.400 0.065 0.000 0.824 29 E CB -0.255 29.468 29.700 0.039 0.000 0.756 29 E HN 0.352 nan 8.360 nan 0.000 0.477 30 I N 1.342 121.965 120.570 0.087 0.000 2.333 30 I HA -0.101 4.061 4.170 -0.014 0.000 0.246 30 I C 2.819 178.972 176.117 0.059 0.000 1.106 30 I CA 0.699 62.035 61.300 0.059 0.000 1.411 30 I CB -0.885 37.169 38.000 0.091 0.000 1.082 30 I HN 0.147 nan 8.210 nan 0.000 0.420 31 R N 1.318 121.863 120.500 0.074 0.000 2.091 31 R HA -0.216 4.116 4.340 -0.014 0.000 0.238 31 R C 2.106 178.441 176.300 0.057 0.000 1.136 31 R CA 1.775 57.906 56.100 0.053 0.000 0.959 31 R CB -0.073 30.256 30.300 0.048 0.000 0.856 31 R HN 0.362 nan 8.270 nan 0.000 0.437 32 E N -0.256 119.980 120.200 0.060 0.000 2.038 32 E HA -0.207 4.135 4.350 -0.014 0.000 0.195 32 E C 1.967 178.604 176.600 0.061 0.000 1.000 32 E CA 2.013 58.451 56.400 0.063 0.000 0.803 32 E CB -0.071 29.659 29.700 0.050 0.000 0.750 32 E HN 0.406 nan 8.360 nan 0.000 0.448 33 V N -0.877 119.061 119.914 0.041 0.000 2.515 33 V HA -0.170 3.942 4.120 -0.014 0.000 0.250 33 V C 2.106 178.226 176.094 0.044 0.000 1.058 33 V CA 1.299 63.617 62.300 0.031 0.000 1.064 33 V CB -0.602 31.224 31.823 0.003 0.000 0.675 33 V HN 0.180 nan 8.190 nan 0.000 0.461 34 L N 0.019 121.270 121.223 0.047 0.000 2.109 34 L HA -0.076 4.256 4.340 -0.014 0.000 0.207 34 L C 2.880 179.792 176.870 0.070 0.000 1.086 34 L CA 1.881 56.754 54.840 0.056 0.000 0.760 34 L CB -0.607 41.479 42.059 0.045 0.000 0.910 34 L HN 0.366 nan 8.230 nan 0.000 0.437 35 E N 0.104 120.352 120.200 0.080 0.000 2.110 35 E HA -0.175 4.167 4.350 -0.014 0.000 0.193 35 E C 2.222 178.947 176.600 0.208 0.000 0.988 35 E CA 1.011 57.476 56.400 0.107 0.000 0.804 35 E CB -0.289 29.505 29.700 0.158 0.000 0.745 35 E HN 0.554 nan 8.360 nan 0.000 0.458 36 G N 1.531 110.445 108.800 0.191 0.000 2.446 36 G HA2 -0.389 3.563 3.960 -0.014 0.000 0.217 36 G HA3 -0.389 3.563 3.960 -0.014 0.000 0.217 36 G C 1.435 176.468 174.900 0.222 0.000 1.168 36 G CA 1.296 46.517 45.100 0.202 0.000 0.771 36 G HN 0.231 nan 8.290 nan 0.000 0.551 37 N N 0.148 118.940 118.700 0.153 0.000 2.120 37 N HA -0.111 4.621 4.740 -0.014 0.000 0.188 37 N C 2.293 177.961 175.510 0.263 0.000 1.024 37 N CA 1.078 54.246 53.050 0.196 0.000 0.852 37 N CB -0.114 38.442 38.487 0.115 0.000 1.003 37 N HN 0.069 nan 8.380 nan 0.000 0.424 38 R N -0.541 120.041 120.500 0.136 0.000 2.092 38 R HA -0.088 4.244 4.340 -0.014 0.000 0.231 38 R C 1.834 178.139 176.300 0.009 0.000 1.119 38 R CA 1.038 57.158 56.100 0.033 0.000 0.970 38 R CB -1.070 29.173 30.300 -0.095 0.000 0.864 38 R HN 0.455 nan 8.270 nan 0.000 0.440 39 Y N -0.862 119.514 120.300 0.126 0.000 2.224 39 Y HA -0.241 4.301 4.550 -0.013 0.000 0.289 39 Y C 2.259 178.239 175.900 0.132 0.000 1.146 39 Y CA 1.078 59.241 58.100 0.104 0.000 1.182 39 Y CB -0.632 37.884 38.460 0.093 0.000 0.983 39 Y HN 0.177 nan 8.280 nan 0.000 0.524 40 W N 0.557 121.954 121.300 0.162 0.000 2.355 40 W HA -0.224 4.427 4.660 -0.015 0.000 0.309 40 W C 2.478 179.040 176.519 0.073 0.000 1.206 40 W CA 2.507 59.910 57.345 0.096 0.000 1.284 40 W CB -0.600 28.902 29.460 0.071 0.000 1.145 40 W HN -0.022 nan 8.180 nan 0.000 0.502 41 A N 0.711 123.600 122.820 0.116 0.000 1.902 41 A HA -0.196 4.116 4.320 -0.014 0.000 0.217 41 A C 1.984 179.461 177.584 -0.178 0.000 1.181 41 A CA 1.968 53.924 52.037 -0.134 0.000 0.623 41 A CB -0.759 18.297 19.000 0.095 0.000 0.818 41 A HN 0.427 nan 8.150 nan 0.000 0.443 42 R N -0.548 119.910 120.500 -0.070 0.000 2.075 42 R HA -0.097 4.235 4.340 -0.014 0.000 0.232 42 R C 2.350 178.601 176.300 -0.082 0.000 1.126 42 R CA 1.632 57.697 56.100 -0.057 0.000 0.963 42 R CB -0.257 30.034 30.300 -0.014 0.000 0.858 42 R HN 0.613 nan 8.270 nan 0.000 0.435 43 K N 0.631 120.974 120.400 -0.096 0.000 2.025 43 K HA -0.098 4.213 4.320 -0.014 0.000 0.207 43 K C 1.865 178.338 176.600 -0.212 0.000 1.049 43 K CA 1.294 57.510 56.287 -0.117 0.000 0.933 43 K CB 0.090 32.541 32.500 -0.081 0.000 0.714 43 K HN -0.023 nan 8.250 nan 0.000 0.438 44 V N 1.143 120.812 119.914 -0.409 0.000 2.548 44 V HA -0.196 3.916 4.120 -0.014 0.000 0.249 44 V C 2.401 178.363 176.094 -0.220 0.000 1.055 44 V CA 2.146 64.207 62.300 -0.398 0.000 1.065 44 V CB -0.515 30.871 31.823 -0.727 0.000 0.681 44 V HN 0.676 nan 8.190 nan 0.000 0.462 45 T N -2.092 112.337 114.554 -0.209 0.000 3.023 45 T HA -0.103 4.239 4.350 -0.014 0.000 0.266 45 T C 1.923 176.581 174.700 -0.070 0.000 1.093 45 T CA 1.346 63.381 62.100 -0.109 0.000 1.129 45 T CB -0.179 68.632 68.868 -0.095 0.000 0.899 45 T HN 0.550 nan 8.240 nan 0.000 0.491 46 S N 1.024 116.679 115.700 -0.075 0.000 2.458 46 S HA 0.110 4.572 4.470 -0.014 0.000 0.223 46 S C 1.753 176.329 174.600 -0.040 0.000 1.019 46 S CA 0.260 58.433 58.200 -0.045 0.000 0.937 46 S CB -0.201 62.978 63.200 -0.034 0.000 0.788 46 S HN 0.668 nan 8.310 nan 0.000 0.511 47 E N 0.327 120.492 120.200 -0.058 0.000 2.431 47 E HA 0.174 4.515 4.350 -0.014 0.000 0.200 47 E C -0.083 176.494 176.600 -0.039 0.000 0.995 47 E CA 0.237 56.608 56.400 -0.047 0.000 0.915 47 E CB 0.405 30.070 29.700 -0.059 0.000 0.930 47 E HN 0.438 nan 8.360 nan 0.000 0.496 48 E N 0.660 120.838 120.200 -0.037 0.000 4.129 48 E HA 0.090 4.432 4.350 -0.014 0.000 0.222 48 E C -2.155 174.482 176.600 0.061 0.000 1.179 48 E CA -1.135 55.274 56.400 0.015 0.000 1.334 48 E CB 1.021 30.721 29.700 0.000 0.000 1.202 48 E HN 0.142 nan 8.360 nan 0.000 0.428 49 P HA -0.112 nan 4.420 nan 0.000 0.220 49 P C 1.103 178.430 177.300 0.045 0.000 1.148 49 P CA 0.941 64.057 63.100 0.026 0.000 0.803 49 P CB 0.610 32.313 31.700 0.005 0.000 0.782 50 E N -0.901 119.336 120.200 0.062 0.000 2.085 50 E HA -0.180 4.161 4.350 -0.014 0.000 0.194 50 E C 1.859 178.509 176.600 0.083 0.000 0.994 50 E CA 0.916 57.352 56.400 0.060 0.000 0.801 50 E CB -0.611 29.128 29.700 0.065 0.000 0.743 50 E HN 0.230 nan 8.360 nan 0.000 0.453 51 F N 0.792 120.737 119.950 -0.008 0.000 2.146 51 F HA -0.178 4.341 4.527 -0.012 0.000 0.298 51 F C 2.027 177.832 175.800 0.009 0.000 1.096 51 F CA 1.085 59.088 58.000 0.005 0.000 1.275 51 F CB 0.057 39.060 39.000 0.006 0.000 1.008 51 F HN -0.052 nan 8.300 nan 0.000 0.480 52 M N 0.551 120.165 119.600 0.024 0.000 2.175 52 M HA -0.088 4.383 4.480 -0.014 0.000 0.264 52 M C 2.484 178.717 176.300 -0.111 0.000 1.063 52 M CA 1.512 56.769 55.300 -0.073 0.000 1.119 52 M CB -1.970 30.636 32.600 0.010 0.000 1.377 52 M HN 0.348 nan 8.290 nan 0.000 0.415 53 A N -0.282 122.497 122.820 -0.069 0.000 2.014 53 A HA -0.098 4.214 4.320 -0.014 0.000 0.218 53 A C 2.112 179.642 177.584 -0.090 0.000 1.163 53 A CA 1.109 53.110 52.037 -0.061 0.000 0.652 53 A CB -0.347 18.635 19.000 -0.030 0.000 0.808 53 A HN 0.352 nan 8.150 nan 0.000 0.449 54 E N 0.029 120.148 120.200 -0.135 0.000 2.072 54 E HA -0.150 4.191 4.350 -0.014 0.000 0.191 54 E C 2.124 178.612 176.600 -0.187 0.000 0.985 54 E CA 0.982 57.294 56.400 -0.145 0.000 0.801 54 E CB -0.256 29.350 29.700 -0.157 0.000 0.750 54 E HN 0.573 nan 8.360 nan 0.000 0.452 55 Q N 0.281 119.898 119.800 -0.305 0.000 2.167 55 Q HA -0.057 4.275 4.340 -0.014 0.000 0.202 55 Q C 2.393 178.326 176.000 -0.112 0.000 0.970 55 Q CA 0.491 56.146 55.803 -0.246 0.000 0.855 55 Q CB -0.631 27.913 28.738 -0.324 0.000 0.911 55 Q HN 0.150 nan 8.270 nan 0.000 0.438 56 V N 1.448 121.310 119.914 -0.087 0.000 2.469 56 V HA -0.259 3.853 4.120 -0.014 0.000 0.251 56 V C 2.066 178.141 176.094 -0.031 0.000 1.064 56 V CA 1.754 64.030 62.300 -0.040 0.000 1.066 56 V CB -0.346 31.458 31.823 -0.032 0.000 0.667 56 V HN 0.375 nan 8.190 nan 0.000 0.461 57 K N -0.579 119.795 120.400 -0.043 0.000 2.228 57 K HA 0.279 4.590 4.320 -0.014 0.000 0.202 57 K C 0.921 177.508 176.600 -0.022 0.000 1.051 57 K CA 0.878 57.148 56.287 -0.029 0.000 0.960 57 K CB 0.128 32.608 32.500 -0.033 0.000 0.743 57 K HN 0.569 nan 8.250 nan 0.000 0.458 58 G N 0.537 109.321 108.800 -0.027 0.000 2.333 58 G HA2 0.114 4.066 3.960 -0.014 0.000 0.288 58 G HA3 0.114 4.066 3.960 -0.014 0.000 0.288 58 G C -2.063 172.826 174.900 -0.018 0.000 1.286 58 G CA -0.900 44.191 45.100 -0.015 0.000 0.865 58 G HN 0.139 nan 8.290 nan 0.000 0.506 59 Q N -1.874 117.918 119.800 -0.013 0.000 2.345 59 Q HA 0.759 5.091 4.340 -0.014 0.000 0.275 59 Q C -0.877 175.104 176.000 -0.031 0.000 1.063 59 Q CA -0.629 55.172 55.803 -0.003 0.000 0.819 59 Q CB 2.420 31.181 28.738 0.038 0.000 1.356 59 Q HN 1.893 nan 8.270 nan 0.000 0.418 60 A N 2.620 125.429 122.820 -0.018 0.000 3.365 60 A HA 0.431 4.743 4.320 -0.014 0.000 0.258 60 A C -2.511 175.064 177.584 -0.016 0.000 0.964 60 A CA -0.968 51.044 52.037 -0.041 0.000 0.988 60 A CB 0.263 19.239 19.000 -0.040 0.000 1.193 60 A HN 0.647 nan 8.150 nan 0.000 0.508 61 P HA 0.204 nan 4.420 nan 0.000 0.275 61 P C -0.023 177.264 177.300 -0.022 0.000 1.228 61 P CA 0.001 63.142 63.100 0.069 0.000 0.786 61 P CB 0.847 32.647 31.700 0.166 0.000 0.927 62 N N 0.064 118.705 118.700 -0.098 0.000 2.373 62 N HA 0.104 4.835 4.740 -0.014 0.000 0.181 62 N C -0.407 174.832 175.510 -0.451 0.000 1.082 62 N CA 0.244 53.078 53.050 -0.362 0.000 0.885 62 N CB -0.118 38.016 38.487 -0.589 0.000 0.977 62 N HN 0.344 nan 8.380 nan 0.000 0.462 63 F N 0.487 120.541 119.950 0.173 0.000 2.532 63 F HA 0.458 4.978 4.527 -0.011 0.000 0.321 63 F C -0.491 175.446 175.800 0.228 0.000 1.089 63 F CA -1.260 56.863 58.000 0.204 0.000 0.926 63 F CB 1.367 40.489 39.000 0.203 0.000 1.168 63 F HN -0.251 nan 8.300 nan 0.000 0.459 64 L N 3.938 125.405 121.223 0.407 0.000 2.325 64 L HA 0.453 4.785 4.340 -0.014 0.000 0.281 64 L C -1.464 175.607 176.870 0.334 0.000 1.004 64 L CA -0.691 54.378 54.840 0.382 0.000 0.823 64 L CB 1.069 43.316 42.059 0.313 0.000 1.236 64 L HN 0.728 nan 8.230 nan 0.000 0.415 65 W N 8.253 129.625 121.300 0.121 0.000 2.316 65 W HA 0.454 5.103 4.660 -0.018 0.000 0.308 65 W C -1.409 175.138 176.519 0.047 0.000 1.106 65 W CA -0.973 56.397 57.345 0.041 0.000 1.262 65 W CB 1.199 30.677 29.460 0.029 0.000 1.233 65 W HN 0.455 nan 8.180 nan 0.000 0.447 66 I N 7.498 128.062 120.570 -0.010 0.000 2.337 66 I HA 0.390 4.552 4.170 -0.014 0.000 0.285 66 I C 0.675 176.736 176.117 -0.093 0.000 1.041 66 I CA -0.188 61.135 61.300 0.039 0.000 1.199 66 I CB 0.584 38.610 38.000 0.043 0.000 1.370 66 I HN 0.437 nan 8.210 nan 0.000 0.470 67 G N 4.111 112.974 108.800 0.104 0.000 2.818 67 G HA2 0.442 4.394 3.960 -0.014 0.000 0.286 67 G HA3 0.442 4.394 3.960 -0.014 0.000 0.286 67 G C -1.464 173.570 174.900 0.225 0.000 1.364 67 G CA -0.469 44.713 45.100 0.136 0.000 0.938 67 G HN 0.517 nan 8.290 nan 0.000 0.490 68 C N 0.033 119.484 119.300 0.252 0.000 2.466 68 C HA 0.583 5.035 4.460 -0.014 0.000 0.379 68 C C 2.164 177.248 174.990 0.156 0.000 1.251 68 C CA 0.313 59.467 59.018 0.226 0.000 2.263 68 C CB 0.588 28.528 27.740 0.333 0.000 2.511 68 C HN 0.981 nan 8.230 nan 0.000 0.573 69 A N 2.562 125.452 122.820 0.116 0.000 2.070 69 A HA -0.032 4.280 4.320 -0.014 0.000 0.220 69 A C 1.130 178.731 177.584 0.028 0.000 1.159 69 A CA 0.940 53.012 52.037 0.059 0.000 0.656 69 A CB -0.594 18.430 19.000 0.039 0.000 0.800 69 A HN 0.973 nan 8.150 nan 0.000 0.453 70 D N 0.709 121.128 120.400 0.031 0.000 2.658 70 D HA -0.043 4.589 4.640 -0.014 0.000 0.230 70 D C 1.479 177.745 176.300 -0.057 0.000 1.118 70 D CA 0.880 54.867 54.000 -0.023 0.000 0.848 70 D CB 0.690 41.401 40.800 -0.148 0.000 1.160 70 D HN 0.396 nan 8.370 nan 0.000 0.497 71 S N 3.933 119.613 115.700 -0.034 0.000 2.500 71 S HA -0.142 4.320 4.470 -0.014 0.000 0.239 71 S C 1.442 176.017 174.600 -0.042 0.000 0.989 71 S CA 0.588 58.766 58.200 -0.037 0.000 0.951 71 S CB 0.045 63.230 63.200 -0.024 0.000 0.759 71 S HN 0.543 nan 8.310 nan 0.000 0.523 72 R N 0.461 120.934 120.500 -0.044 0.000 2.317 72 R HA 0.258 4.589 4.340 -0.014 0.000 0.208 72 R C -0.384 175.917 176.300 0.003 0.000 0.914 72 R CA 0.176 56.275 56.100 -0.002 0.000 1.060 72 R CB 0.367 30.692 30.300 0.042 0.000 1.015 72 R HN 0.331 nan 8.270 nan 0.000 0.498 73 V N 2.522 122.390 119.914 -0.076 0.000 2.454 73 V HA 0.195 4.307 4.120 -0.014 0.000 0.255 73 V C -2.365 173.652 176.094 -0.128 0.000 1.009 73 V CA -1.536 60.706 62.300 -0.097 0.000 1.149 73 V CB 0.599 32.397 31.823 -0.043 0.000 1.418 73 V HN -0.004 nan 8.190 nan 0.000 0.567 74 P HA 0.179 nan 4.420 nan 0.000 0.280 74 P C 0.964 178.020 177.300 -0.407 0.000 1.300 74 P CA 0.071 63.020 63.100 -0.251 0.000 0.785 74 P CB 1.428 33.013 31.700 -0.192 0.000 0.874 75 E N 3.839 123.643 120.200 -0.659 0.000 2.077 75 E HA -0.117 4.225 4.350 -0.014 0.000 0.193 75 E C 1.216 177.414 176.600 -0.669 0.000 0.989 75 E CA 1.445 57.157 56.400 -1.147 0.000 0.800 75 E CB -1.247 27.225 29.700 -2.046 0.000 0.746 75 E HN 0.194 nan 8.360 nan 0.000 0.452 76 V N 1.784 121.435 119.914 -0.439 0.000 2.427 76 V HA -0.191 3.920 4.120 -0.014 0.000 0.248 76 V C 2.493 178.467 176.094 -0.200 0.000 1.051 76 V CA 2.124 64.268 62.300 -0.259 0.000 1.048 76 V CB -0.775 30.942 31.823 -0.176 0.000 0.666 76 V HN 0.362 nan 8.190 nan 0.000 0.456 77 T N 1.362 115.791 114.554 -0.209 0.000 2.701 77 T HA -0.133 4.209 4.350 -0.014 0.000 0.263 77 T C 1.774 176.387 174.700 -0.145 0.000 1.040 77 T CA 2.078 64.087 62.100 -0.152 0.000 1.147 77 T CB -0.309 68.473 68.868 -0.143 0.000 0.865 77 T HN 0.671 nan 8.240 nan 0.000 0.426 78 I N -1.287 119.157 120.570 -0.210 0.000 3.111 78 I HA 0.084 4.246 4.170 -0.014 0.000 0.272 78 I C 1.613 177.655 176.117 -0.126 0.000 1.268 78 I CA 0.973 62.163 61.300 -0.183 0.000 1.467 78 I CB -0.358 37.416 38.000 -0.378 0.000 1.087 78 I HN 0.106 nan 8.210 nan 0.000 0.467 79 M N 1.509 121.024 119.600 -0.141 0.000 2.371 79 M HA 0.364 4.836 4.480 -0.014 0.000 0.246 79 M C 1.260 177.518 176.300 -0.070 0.000 1.103 79 M CA 0.311 55.561 55.300 -0.085 0.000 1.010 79 M CB -0.422 32.130 32.600 -0.081 0.000 1.457 79 M HN 0.377 nan 8.290 nan 0.000 0.486 80 A N 2.024 124.800 122.820 -0.073 0.000 2.560 80 A HA -0.190 4.122 4.320 -0.014 0.000 0.299 80 A C 0.226 177.786 177.584 -0.040 0.000 1.484 80 A CA 0.775 52.781 52.037 -0.051 0.000 0.749 80 A CB -1.266 17.712 19.000 -0.036 0.000 1.072 80 A HN 0.448 nan 8.150 nan 0.000 0.426 81 R N -0.171 120.299 120.500 -0.049 0.000 2.602 81 R HA 0.754 5.086 4.340 -0.014 0.000 0.237 81 R C 0.401 176.701 176.300 0.001 0.000 1.219 81 R CA -0.330 55.760 56.100 -0.016 0.000 1.121 81 R CB 0.445 30.732 30.300 -0.022 0.000 1.408 81 R HN 0.630 nan 8.270 nan 0.000 0.559 82 K N 0.641 121.073 120.400 0.055 0.000 2.350 82 K HA 0.456 4.768 4.320 -0.014 0.000 0.241 82 K C -2.475 174.246 176.600 0.201 0.000 0.994 82 K CA -1.894 54.455 56.287 0.103 0.000 0.839 82 K CB 1.174 33.720 32.500 0.076 0.000 1.244 82 K HN 0.203 nan 8.250 nan 0.000 0.443 83 P HA -0.072 nan 4.420 nan 0.000 0.264 83 P C 0.444 177.923 177.300 0.298 0.000 1.183 83 P CA 1.161 64.437 63.100 0.293 0.000 0.763 83 P CB 0.342 32.280 31.700 0.396 0.000 0.807 84 G N 2.534 111.445 108.800 0.185 0.000 2.195 84 G HA2 -0.197 3.755 3.960 -0.014 0.000 0.224 84 G HA3 -0.197 3.755 3.960 -0.014 0.000 0.224 84 G C 0.768 175.772 174.900 0.173 0.000 0.990 84 G CA 0.123 45.313 45.100 0.150 0.000 0.639 84 G HN 0.471 nan 8.290 nan 0.000 0.514 85 D N -0.397 120.120 120.400 0.196 0.000 2.324 85 D HA 0.301 4.932 4.640 -0.014 0.000 0.212 85 D C 0.874 177.358 176.300 0.305 0.000 0.984 85 D CA 1.047 55.190 54.000 0.238 0.000 0.885 85 D CB 0.834 41.761 40.800 0.211 0.000 0.996 85 D HN 0.383 nan 8.370 nan 0.000 0.505 86 V N 1.732 121.789 119.914 0.239 0.000 2.524 86 V HA 0.235 4.347 4.120 -0.014 0.000 0.297 86 V C -0.796 175.457 176.094 0.265 0.000 1.035 86 V CA -1.017 61.445 62.300 0.270 0.000 0.867 86 V CB 1.990 33.885 31.823 0.120 0.000 1.004 86 V HN -0.116 nan 8.190 nan 0.000 0.426 87 F N 5.149 125.192 119.950 0.156 0.000 2.443 87 F HA 0.647 5.165 4.527 -0.014 0.000 0.353 87 F C -0.004 175.894 175.800 0.164 0.000 1.101 87 F CA 0.015 58.093 58.000 0.130 0.000 1.226 87 F CB 1.216 40.284 39.000 0.113 0.000 1.140 87 F HN 0.268 nan 8.300 nan 0.000 0.557 88 V N 5.837 125.601 119.914 -0.250 0.000 2.638 88 V HA 0.321 4.432 4.120 -0.014 0.000 0.306 88 V C -0.778 175.251 176.094 -0.108 0.000 1.052 88 V CA -0.902 61.365 62.300 -0.055 0.000 0.885 88 V CB 1.731 33.508 31.823 -0.077 0.000 0.999 88 V HN 0.717 nan 8.190 nan 0.000 0.424 89 Q N 4.246 124.091 119.800 0.076 0.000 2.322 89 Q HA 0.660 4.992 4.340 -0.014 0.000 0.265 89 Q C -0.963 175.130 176.000 0.156 0.000 0.985 89 Q CA -0.731 55.127 55.803 0.091 0.000 0.849 89 Q CB 1.604 30.432 28.738 0.150 0.000 1.274 89 Q HN 0.699 nan 8.270 nan 0.000 0.449 90 R N 2.895 123.459 120.500 0.107 0.000 2.575 90 R HA 0.457 4.789 4.340 -0.014 0.000 0.293 90 R C -1.101 175.255 176.300 0.092 0.000 0.983 90 R CA -0.624 55.553 56.100 0.128 0.000 0.887 90 R CB 1.315 31.678 30.300 0.106 0.000 1.184 90 R HN 0.828 nan 8.270 nan 0.000 0.445 91 N N -0.693 118.077 118.700 0.117 0.000 2.972 91 N HA 0.216 4.948 4.740 -0.014 0.000 0.262 91 N C -1.284 174.302 175.510 0.127 0.000 1.478 91 N CA -0.856 52.253 53.050 0.099 0.000 0.841 91 N CB 0.741 39.304 38.487 0.128 0.000 1.512 91 N HN 0.108 nan 8.380 nan 0.000 0.548 92 V N 0.473 120.449 119.914 0.103 0.000 2.479 92 V HA 0.463 4.574 4.120 -0.014 0.000 0.281 92 V C 1.050 177.328 176.094 0.308 0.000 1.031 92 V CA 0.518 62.907 62.300 0.149 0.000 1.038 92 V CB -0.397 31.417 31.823 -0.015 0.000 0.981 92 V HN 1.208 nan 8.190 nan 0.000 0.478 93 A N 5.546 128.510 122.820 0.240 0.000 2.860 93 A HA -0.206 4.106 4.320 -0.014 0.000 0.267 93 A C 0.988 178.677 177.584 0.174 0.000 1.421 93 A CA 0.745 52.904 52.037 0.204 0.000 0.831 93 A CB -2.123 16.986 19.000 0.183 0.000 1.041 93 A HN 2.026 nan 8.150 nan 0.000 0.623 94 N N -2.027 116.785 118.700 0.186 0.000 2.705 94 N HA -0.244 4.488 4.740 -0.014 0.000 0.255 94 N C -0.264 175.325 175.510 0.133 0.000 1.008 94 N CA 1.651 54.792 53.050 0.151 0.000 0.742 94 N CB -1.644 36.912 38.487 0.116 0.000 0.906 94 N HN 0.939 nan 8.380 nan 0.000 0.541 95 Q N -0.338 119.548 119.800 0.144 0.000 2.230 95 Q HA 0.481 4.813 4.340 -0.014 0.000 0.248 95 Q C -0.777 175.318 176.000 0.158 0.000 0.915 95 Q CA -0.416 55.447 55.803 0.099 0.000 0.900 95 Q CB 0.981 29.707 28.738 -0.020 0.000 1.229 95 Q HN 0.411 nan 8.270 nan 0.000 0.439 96 F N 2.511 122.463 119.950 0.004 0.000 2.443 96 F HA 0.301 4.820 4.527 -0.014 0.000 0.369 96 F C -0.696 175.096 175.800 -0.013 0.000 1.090 96 F CA -0.691 57.313 58.000 0.005 0.000 1.129 96 F CB 0.589 39.589 39.000 -0.000 0.000 1.367 96 F HN 0.229 nan 8.300 nan 0.000 0.465 97 K N 6.936 127.150 120.400 -0.310 0.000 2.312 97 K HA 0.210 4.522 4.320 -0.014 0.000 0.287 97 K C -1.953 174.473 176.600 -0.289 0.000 1.062 97 K CA -1.437 54.720 56.287 -0.217 0.000 0.934 97 K CB 1.176 33.570 32.500 -0.177 0.000 1.027 97 K HN 0.319 nan 8.250 nan 0.000 0.478 98 P HA -0.256 nan 4.420 nan 0.000 0.216 98 P C 0.936 178.169 177.300 -0.112 0.000 1.150 98 P CA 1.212 64.261 63.100 -0.086 0.000 0.843 98 P CB 0.213 31.905 31.700 -0.014 0.000 0.787 99 E N -0.833 119.306 120.200 -0.102 0.000 2.482 99 E HA -0.101 4.241 4.350 -0.014 0.000 0.196 99 E C 0.037 176.577 176.600 -0.100 0.000 1.047 99 E CA 0.691 57.041 56.400 -0.083 0.000 0.869 99 E CB -0.726 28.937 29.700 -0.062 0.000 0.836 99 E HN 0.234 nan 8.360 nan 0.000 0.520 100 D N 2.097 122.402 120.400 -0.159 0.000 2.393 100 D HA 0.021 4.652 4.640 -0.014 0.000 0.232 100 D C -0.059 176.155 176.300 -0.143 0.000 1.192 100 D CA -0.163 53.748 54.000 -0.148 0.000 0.882 100 D CB 1.000 41.686 40.800 -0.190 0.000 1.038 100 D HN -0.021 nan 8.370 nan 0.000 0.499 101 D N 1.075 121.426 120.400 -0.083 0.000 2.149 101 D HA -0.129 4.503 4.640 -0.014 0.000 0.198 101 D C 1.783 178.055 176.300 -0.046 0.000 0.990 101 D CA 0.965 54.931 54.000 -0.057 0.000 0.839 101 D CB 0.198 40.976 40.800 -0.037 0.000 0.948 101 D HN 0.244 nan 8.370 nan 0.000 0.460 102 S N -0.060 115.612 115.700 -0.047 0.000 2.402 102 S HA -0.074 4.388 4.470 -0.014 0.000 0.229 102 S C 2.156 176.749 174.600 -0.012 0.000 1.021 102 S CA 0.716 58.902 58.200 -0.024 0.000 0.974 102 S CB -0.014 63.174 63.200 -0.020 0.000 0.800 102 S HN 0.167 nan 8.310 nan 0.000 0.484 103 S N 1.269 116.919 115.700 -0.083 0.000 2.371 103 S HA -0.036 4.426 4.470 -0.014 0.000 0.224 103 S C 2.044 176.664 174.600 0.033 0.000 1.029 103 S CA 0.672 58.814 58.200 -0.096 0.000 0.978 103 S CB -0.226 62.679 63.200 -0.491 0.000 0.833 103 S HN 0.416 nan 8.310 nan 0.000 0.466 104 Q N 1.210 120.976 119.800 -0.057 0.000 2.124 104 Q HA -0.003 4.329 4.340 -0.014 0.000 0.202 104 Q C 2.472 178.555 176.000 0.139 0.000 0.977 104 Q CA 1.438 57.312 55.803 0.117 0.000 0.850 104 Q CB -0.682 28.076 28.738 0.033 0.000 0.901 104 Q HN 0.576 nan 8.270 nan 0.000 0.429 105 A N 1.052 123.923 122.820 0.084 0.000 1.902 105 A HA -0.143 4.168 4.320 -0.014 0.000 0.217 105 A C 2.172 179.858 177.584 0.170 0.000 1.181 105 A CA 1.176 53.266 52.037 0.089 0.000 0.623 105 A CB -0.741 18.276 19.000 0.029 0.000 0.818 105 A HN 0.362 nan 8.150 nan 0.000 0.443 106 L N -1.022 120.323 121.223 0.205 0.000 2.017 106 L HA -0.143 4.189 4.340 -0.014 0.000 0.208 106 L C 2.394 179.488 176.870 0.374 0.000 1.073 106 L CA 1.741 56.778 54.840 0.327 0.000 0.745 106 L CB -0.230 42.000 42.059 0.285 0.000 0.894 106 L HN 0.400 nan 8.230 nan 0.000 0.432 107 L N 0.244 121.659 121.223 0.320 0.000 2.046 107 L HA -0.253 4.078 4.340 -0.014 0.000 0.208 107 L C 2.281 179.244 176.870 0.155 0.000 1.077 107 L CA 1.961 56.937 54.840 0.227 0.000 0.747 107 L CB -1.144 41.034 42.059 0.198 0.000 0.896 107 L HN 0.417 nan 8.230 nan 0.000 0.432 108 N N -1.416 117.378 118.700 0.157 0.000 2.120 108 N HA -0.291 4.441 4.740 -0.014 0.000 0.188 108 N C 2.071 177.667 175.510 0.143 0.000 1.024 108 N CA 1.583 54.695 53.050 0.104 0.000 0.852 108 N CB -0.247 38.291 38.487 0.084 0.000 1.003 108 N HN 0.492 nan 8.380 nan 0.000 0.424 109 Y N 1.663 121.994 120.300 0.052 0.000 2.181 109 Y HA -0.077 4.465 4.550 -0.014 0.000 0.288 109 Y C 2.409 178.278 175.900 -0.052 0.000 1.146 109 Y CA 1.461 59.576 58.100 0.025 0.000 1.164 109 Y CB -0.773 37.735 38.460 0.080 0.000 0.982 109 Y HN 0.137 nan 8.280 nan 0.000 0.515 110 A N 0.238 123.053 122.820 -0.009 0.000 1.908 110 A HA -0.173 4.139 4.320 -0.014 0.000 0.218 110 A C 2.166 179.642 177.584 -0.180 0.000 1.181 110 A CA 2.049 53.937 52.037 -0.248 0.000 0.627 110 A CB -0.846 18.181 19.000 0.045 0.000 0.818 110 A HN 0.449 nan 8.150 nan 0.000 0.445 111 I N -0.937 119.610 120.570 -0.038 0.000 2.277 111 I HA -0.110 4.052 4.170 -0.014 0.000 0.243 111 I C 2.345 178.518 176.117 0.094 0.000 1.094 111 I CA 1.153 62.471 61.300 0.030 0.000 1.393 111 I CB -1.063 36.966 38.000 0.050 0.000 1.078 111 I HN 0.271 nan 8.210 nan 0.000 0.417 112 M N 0.105 119.735 119.600 0.050 0.000 2.334 112 M HA -0.020 4.452 4.480 -0.014 0.000 0.266 112 M C 1.483 177.797 176.300 0.024 0.000 1.082 112 M CA 1.369 56.716 55.300 0.079 0.000 1.141 112 M CB -1.274 31.341 32.600 0.024 0.000 1.380 112 M HN 0.301 nan 8.290 nan 0.000 0.440 113 N N -0.598 118.044 118.700 -0.098 0.000 2.606 113 N HA 0.047 4.779 4.740 -0.014 0.000 0.208 113 N C 1.630 176.953 175.510 -0.311 0.000 1.046 113 N CA 0.212 53.154 53.050 -0.179 0.000 0.891 113 N CB 0.488 38.868 38.487 -0.179 0.000 1.344 113 N HN -0.074 nan 8.380 nan 0.000 0.437 114 V N 0.109 119.711 119.914 -0.520 0.000 2.427 114 V HA 0.076 4.187 4.120 -0.014 0.000 0.248 114 V C 1.463 177.370 176.094 -0.312 0.000 1.051 114 V CA 1.736 63.718 62.300 -0.530 0.000 1.048 114 V CB -0.877 30.413 31.823 -0.888 0.000 0.666 114 V HN 0.617 nan 8.190 nan 0.000 0.456 115 G N 0.431 109.086 108.800 -0.241 0.000 2.131 115 G HA2 -0.162 3.790 3.960 -0.014 0.000 0.201 115 G HA3 -0.162 3.790 3.960 -0.014 0.000 0.201 115 G C 0.184 174.987 174.900 -0.161 0.000 1.000 115 G CA 0.098 45.096 45.100 -0.170 0.000 0.680 115 G HN 1.131 nan 8.290 nan 0.000 0.514 116 V N -1.599 118.224 119.914 -0.152 0.000 2.872 116 V HA 0.707 4.819 4.120 -0.014 0.000 0.307 116 V C 1.153 177.186 176.094 -0.101 0.000 1.072 116 V CA 1.462 63.698 62.300 -0.105 0.000 1.148 116 V CB 1.248 33.054 31.823 -0.027 0.000 0.954 116 V HN 0.283 nan 8.190 nan 0.000 0.490 117 T N 2.456 116.928 114.554 -0.136 0.000 3.034 117 T HA 0.235 4.577 4.350 -0.014 0.000 0.248 117 T C 0.358 174.930 174.700 -0.213 0.000 1.040 117 T CA 0.710 62.688 62.100 -0.203 0.000 1.107 117 T CB -0.189 68.511 68.868 -0.279 0.000 0.932 117 T HN 0.854 nan 8.240 nan 0.000 0.474 118 H N 0.574 119.719 119.070 0.125 0.000 2.529 118 H HA 0.562 5.111 4.556 -0.012 0.000 0.348 118 H C -1.166 174.316 175.328 0.256 0.000 1.079 118 H CA -0.451 55.779 56.048 0.303 0.000 1.198 118 H CB 1.910 31.901 29.762 0.382 0.000 1.521 118 H HN -0.048 nan 8.280 nan 0.000 0.514 119 V N 5.053 125.168 119.914 0.336 0.000 2.357 119 V HA 0.242 4.354 4.120 -0.014 0.000 0.284 119 V C -0.200 175.937 176.094 0.073 0.000 1.018 119 V CA -0.615 61.776 62.300 0.153 0.000 0.841 119 V CB 1.176 33.014 31.823 0.024 0.000 0.991 119 V HN 0.591 nan 8.190 nan 0.000 0.437 120 M N 5.503 125.039 119.600 -0.106 0.000 2.167 120 M HA 0.478 4.950 4.480 -0.014 0.000 0.333 120 M C -0.540 175.515 176.300 -0.408 0.000 1.030 120 M CA -0.209 54.822 55.300 -0.448 0.000 0.963 120 M CB 1.755 33.737 32.600 -1.030 0.000 1.589 120 M HN 0.331 nan 8.290 nan 0.000 0.431 121 V N 4.385 124.109 119.914 -0.316 0.000 2.461 121 V HA 0.490 4.601 4.120 -0.014 0.000 0.275 121 V C -0.330 175.589 176.094 -0.293 0.000 1.047 121 V CA -0.633 61.515 62.300 -0.253 0.000 0.955 121 V CB 1.031 32.785 31.823 -0.116 0.000 0.988 121 V HN 0.616 nan 8.190 nan 0.000 0.471 122 V N 4.752 124.436 119.914 -0.382 0.000 2.376 122 V HA 0.686 4.798 4.120 -0.014 0.000 0.287 122 V C 0.675 176.731 176.094 -0.063 0.000 1.015 122 V CA -0.268 61.843 62.300 -0.314 0.000 0.834 122 V CB 1.252 32.544 31.823 -0.885 0.000 1.001 122 V HN 0.930 nan 8.190 nan 0.000 0.428 123 G N 2.918 111.757 108.800 0.065 0.000 2.535 123 G HA2 0.738 4.690 3.960 -0.014 0.000 0.303 123 G HA3 0.738 4.690 3.960 -0.014 0.000 0.303 123 G C -0.789 174.263 174.900 0.254 0.000 1.237 123 G CA -0.416 44.764 45.100 0.134 0.000 0.986 123 G HN 1.108 nan 8.290 nan 0.000 0.494 124 H N -3.100 116.048 119.070 0.131 0.000 3.064 124 H HA 0.584 5.131 4.556 -0.016 0.000 0.352 124 H C -0.073 175.299 175.328 0.074 0.000 1.260 124 H CA -0.434 55.706 56.048 0.154 0.000 1.160 124 H CB 0.607 30.534 29.762 0.274 0.000 1.879 124 H HN 0.692 nan 8.280 nan 0.000 0.544 125 T N -0.463 114.092 114.554 0.002 0.000 2.900 125 T HA 0.384 4.726 4.350 -0.014 0.000 0.307 125 T C 1.389 176.081 174.700 -0.014 0.000 1.065 125 T CA 0.276 62.338 62.100 -0.064 0.000 1.105 125 T CB 0.412 69.248 68.868 -0.053 0.000 0.979 125 T HN 1.893 nan 8.240 nan 0.000 0.544 126 G N 0.065 108.832 108.800 -0.055 0.000 2.147 126 G HA2 -0.268 3.684 3.960 -0.014 0.000 0.244 126 G HA3 -0.268 3.684 3.960 -0.014 0.000 0.244 126 G C 0.368 175.280 174.900 0.020 0.000 1.005 126 G CA -0.128 44.980 45.100 0.014 0.000 0.713 126 G HN 1.260 nan 8.290 nan 0.000 0.515 127 C N 1.437 120.609 119.300 -0.214 0.000 2.624 127 C HA 0.562 5.014 4.460 -0.014 0.000 0.397 127 C C 2.274 177.263 174.990 -0.002 0.000 1.331 127 C CA 0.716 59.611 59.018 -0.206 0.000 1.716 127 C CB -0.449 27.033 27.740 -0.430 0.000 2.452 127 C HN 0.852 nan 8.230 nan 0.000 0.586 128 G N 4.451 113.305 108.800 0.090 0.000 2.422 128 G HA2 -0.062 3.889 3.960 -0.014 0.000 0.218 128 G HA3 -0.062 3.889 3.960 -0.014 0.000 0.218 128 G C 1.592 176.540 174.900 0.080 0.000 1.146 128 G CA 1.000 46.146 45.100 0.078 0.000 0.769 128 G HN 0.976 nan 8.290 nan 0.000 0.547 129 G N 0.062 108.923 108.800 0.102 0.000 2.402 129 G HA2 -0.214 3.737 3.960 -0.014 0.000 0.216 129 G HA3 -0.214 3.737 3.960 -0.014 0.000 0.216 129 G C 1.837 176.797 174.900 0.100 0.000 1.162 129 G CA 1.309 46.480 45.100 0.120 0.000 0.777 129 G HN 0.456 nan 8.290 nan 0.000 0.539 130 C N 0.300 119.642 119.300 0.071 0.000 2.446 130 C HA 0.114 4.566 4.460 -0.014 0.000 0.277 130 C C 2.816 177.865 174.990 0.099 0.000 1.275 130 C CA 0.247 59.309 59.018 0.073 0.000 1.727 130 C CB -0.935 26.821 27.740 0.027 0.000 2.010 130 C HN 0.465 nan 8.230 nan 0.000 0.486 131 I N 1.574 122.177 120.570 0.055 0.000 2.208 131 I HA -0.232 3.929 4.170 -0.014 0.000 0.245 131 I C 2.745 178.928 176.117 0.110 0.000 1.097 131 I CA 1.690 63.018 61.300 0.047 0.000 1.363 131 I CB -0.499 37.502 38.000 0.001 0.000 1.051 131 I HN 0.292 nan 8.210 nan 0.000 0.413 132 A N 0.612 123.491 122.820 0.098 0.000 1.898 132 A HA -0.112 4.200 4.320 -0.014 0.000 0.216 132 A C 2.533 180.191 177.584 0.123 0.000 1.181 132 A CA 1.665 53.764 52.037 0.103 0.000 0.620 132 A CB -0.805 18.248 19.000 0.088 0.000 0.819 132 A HN 0.419 nan 8.150 nan 0.000 0.442 133 A N -1.442 121.455 122.820 0.128 0.000 1.972 133 A HA -0.065 4.247 4.320 -0.014 0.000 0.219 133 A C 1.990 179.650 177.584 0.128 0.000 1.169 133 A CA 1.436 53.543 52.037 0.117 0.000 0.635 133 A CB -0.717 18.343 19.000 0.100 0.000 0.810 133 A HN 0.649 nan 8.150 nan 0.000 0.446 134 F N 0.593 120.554 119.950 0.017 0.000 2.269 134 F HA -0.135 4.386 4.527 -0.011 0.000 0.301 134 F C 0.902 176.694 175.800 -0.013 0.000 1.082 134 F CA 1.785 59.782 58.000 -0.005 0.000 1.360 134 F CB 0.230 39.223 39.000 -0.011 0.000 1.041 134 F HN 0.218 nan 8.300 nan 0.000 0.512 135 D N -0.363 120.126 120.400 0.149 0.000 2.395 135 D HA 0.050 4.682 4.640 -0.014 0.000 0.213 135 D C 0.209 176.539 176.300 0.049 0.000 1.110 135 D CA 0.178 54.225 54.000 0.078 0.000 0.835 135 D CB 0.139 41.021 40.800 0.136 0.000 0.965 135 D HN 0.283 nan 8.370 nan 0.000 0.505 136 Q N 1.631 121.470 119.800 0.066 0.000 2.235 136 Q HA 0.308 4.640 4.340 -0.014 0.000 0.250 136 Q C -2.127 173.971 176.000 0.164 0.000 0.909 136 Q CA -1.709 54.148 55.803 0.089 0.000 0.910 136 Q CB 1.391 30.178 28.738 0.082 0.000 1.223 136 Q HN 0.097 nan 8.270 nan 0.000 0.432 137 P HA 0.127 nan 4.420 nan 0.000 0.274 137 P C -0.114 177.172 177.300 -0.024 0.000 1.246 137 P CA -0.357 62.817 63.100 0.123 0.000 0.795 137 P CB 0.887 32.616 31.700 0.048 0.000 1.006 138 L N 2.411 123.464 121.223 -0.284 0.000 2.456 138 L HA 0.167 4.499 4.340 -0.014 0.000 0.272 138 L C -1.090 175.677 176.870 -0.172 0.000 1.189 138 L CA -1.215 53.379 54.840 -0.410 0.000 0.846 138 L CB -0.028 41.692 42.059 -0.564 0.000 1.111 138 L HN 0.430 nan 8.230 nan 0.000 0.475 146 G N 0.514 109.323 108.800 0.016 0.000 2.623 146 G HA2 0.394 4.345 3.960 -0.014 0.000 0.214 146 G HA3 0.394 4.345 3.960 -0.014 0.000 0.214 146 G C 0.835 175.747 174.900 0.019 0.000 1.138 146 G CA 1.452 46.562 45.100 0.016 0.000 0.794 146 G HN 1.258 nan 8.290 nan 0.000 0.535 147 T N -3.901 110.669 114.554 0.026 0.000 2.887 147 T HA 0.547 4.888 4.350 -0.014 0.000 0.292 147 T C -2.330 172.391 174.700 0.034 0.000 1.087 147 T CA -1.592 60.524 62.100 0.026 0.000 1.009 147 T CB 2.387 71.271 68.868 0.028 0.000 1.203 147 T HN -0.234 nan 8.240 nan 0.000 0.518 148 P HA -0.066 nan 4.420 nan 0.000 0.216 148 P C 1.701 179.044 177.300 0.072 0.000 1.153 148 P CA 0.397 63.519 63.100 0.037 0.000 0.858 148 P CB -0.014 31.690 31.700 0.007 0.000 0.789 149 L N -0.510 120.748 121.223 0.059 0.000 1.994 149 L HA -0.140 4.191 4.340 -0.014 0.000 0.208 149 L C 2.184 179.143 176.870 0.148 0.000 1.071 149 L CA 1.919 56.819 54.840 0.100 0.000 0.745 149 L CB -1.199 40.899 42.059 0.064 0.000 0.892 149 L HN -0.195 nan 8.230 nan 0.000 0.431 150 V N 0.084 120.054 119.914 0.094 0.000 2.407 150 V HA -0.267 3.844 4.120 -0.014 0.000 0.248 150 V C 2.732 178.870 176.094 0.073 0.000 1.055 150 V CA 2.039 64.386 62.300 0.078 0.000 1.049 150 V CB -0.738 31.116 31.823 0.052 0.000 0.662 150 V HN 0.468 nan 8.190 nan 0.000 0.455 151 R N -1.030 119.515 120.500 0.076 0.000 2.081 151 R HA -0.194 4.137 4.340 -0.014 0.000 0.235 151 R C 2.345 178.692 176.300 0.078 0.000 1.131 151 R CA 1.964 58.100 56.100 0.060 0.000 0.960 151 R CB -0.580 29.753 30.300 0.054 0.000 0.856 151 R HN 0.625 nan 8.270 nan 0.000 0.436 152 Y N 1.498 121.799 120.300 0.002 0.000 2.224 152 Y HA -0.118 4.424 4.550 -0.015 0.000 0.289 152 Y C 1.661 177.566 175.900 0.009 0.000 1.146 152 Y CA 1.331 59.433 58.100 0.003 0.000 1.182 152 Y CB -0.070 38.394 38.460 0.007 0.000 0.983 152 Y HN -0.048 nan 8.280 nan 0.000 0.524 153 L N 0.573 121.808 121.223 0.021 0.000 2.599 153 L HA -0.040 4.292 4.340 -0.014 0.000 0.230 153 L C 2.316 179.145 176.870 -0.070 0.000 1.141 153 L CA 0.480 55.288 54.840 -0.054 0.000 0.877 153 L CB -0.506 41.599 42.059 0.077 0.000 1.009 153 L HN 0.265 nan 8.230 nan 0.000 0.447 154 E N 1.767 121.926 120.200 -0.069 0.000 2.136 154 E HA -0.242 4.100 4.350 -0.014 0.000 0.202 154 E C -0.639 175.922 176.600 -0.064 0.000 1.019 154 E CA 1.886 58.253 56.400 -0.056 0.000 0.819 154 E CB -0.763 28.904 29.700 -0.055 0.000 0.739 154 E HN 0.346 nan 8.360 nan 0.000 0.458 155 P HA -0.065 nan 4.420 nan 0.000 0.219 155 P C 1.528 178.804 177.300 -0.040 0.000 1.150 155 P CA 1.127 64.186 63.100 -0.070 0.000 0.814 155 P CB -0.128 31.516 31.700 -0.094 0.000 0.787 156 I N -1.525 119.021 120.570 -0.040 0.000 2.406 156 I HA -0.142 4.020 4.170 -0.014 0.000 0.249 156 I C 2.198 178.334 176.117 0.031 0.000 1.122 156 I CA 1.008 62.309 61.300 0.002 0.000 1.431 156 I CB -0.521 37.485 38.000 0.009 0.000 1.087 156 I HN -0.140 nan 8.210 nan 0.000 0.424 157 I N 0.655 121.245 120.570 0.033 0.000 2.179 157 I HA -0.270 3.892 4.170 -0.014 0.000 0.242 157 I C 2.776 178.962 176.117 0.115 0.000 1.088 157 I CA 1.431 62.780 61.300 0.081 0.000 1.357 157 I CB -0.437 37.594 38.000 0.052 0.000 1.051 157 I HN 0.134 nan 8.210 nan 0.000 0.409 158 R N 0.237 120.750 120.500 0.023 0.000 2.081 158 R HA -0.186 4.146 4.340 -0.014 0.000 0.235 158 R C 2.326 178.656 176.300 0.050 0.000 1.131 158 R CA 1.336 57.440 56.100 0.007 0.000 0.960 158 R CB -0.557 29.723 30.300 -0.035 0.000 0.856 158 R HN 0.246 nan 8.270 nan 0.000 0.436 159 L N 1.748 122.991 121.223 0.035 0.000 2.012 159 L HA -0.205 4.127 4.340 -0.014 0.000 0.210 159 L C 2.207 179.097 176.870 0.033 0.000 1.073 159 L CA 1.924 56.783 54.840 0.031 0.000 0.748 159 L CB -0.522 41.552 42.059 0.024 0.000 0.891 159 L HN -0.094 nan 8.230 nan 0.000 0.431 160 K N -0.835 119.584 120.400 0.032 0.000 2.063 160 K HA -0.224 4.087 4.320 -0.014 0.000 0.208 160 K C 2.171 178.713 176.600 -0.097 0.000 1.048 160 K CA 1.943 58.200 56.287 -0.050 0.000 0.928 160 K CB -0.607 31.822 32.500 -0.118 0.000 0.713 160 K HN 0.612 nan 8.250 nan 0.000 0.442 161 H N -0.782 118.235 119.070 -0.088 0.000 2.521 161 H HA 0.048 4.596 4.556 -0.013 0.000 0.286 161 H C 1.254 176.548 175.328 -0.057 0.000 1.034 161 H CA 1.189 57.188 56.048 -0.081 0.000 1.278 161 H CB 0.430 30.154 29.762 -0.064 0.000 1.386 161 H HN 0.204 nan 8.280 nan 0.000 0.567 162 S N 0.225 115.958 115.700 0.056 0.000 2.524 162 S HA 0.127 4.589 4.470 -0.014 0.000 0.216 162 S C 0.922 175.524 174.600 0.003 0.000 0.987 162 S CA -0.173 58.042 58.200 0.026 0.000 0.909 162 S CB 0.418 63.634 63.200 0.026 0.000 0.781 162 S HN 0.152 nan 8.310 nan 0.000 0.521 163 L N 2.892 124.106 121.223 -0.015 0.000 2.436 163 L HA 0.304 4.636 4.340 -0.014 0.000 0.265 163 L C -2.006 174.849 176.870 -0.025 0.000 1.168 163 L CA -1.960 52.872 54.840 -0.014 0.000 0.815 163 L CB -0.119 41.934 42.059 -0.011 0.000 1.109 163 L HN 0.021 nan 8.230 nan 0.000 0.462 164 P HA 0.125 nan 4.420 nan 0.000 0.272 164 P C -0.424 176.867 177.300 -0.015 0.000 1.230 164 P CA -0.325 62.770 63.100 -0.009 0.000 0.788 164 P CB 0.221 31.923 31.700 0.003 0.000 0.949 165 E N 0.235 120.425 120.200 -0.017 0.000 2.652 165 E HA 0.291 4.633 4.350 -0.014 0.000 0.255 165 E C 1.335 177.938 176.600 0.005 0.000 0.952 165 E CA 0.485 56.876 56.400 -0.015 0.000 0.947 165 E CB -1.290 28.404 29.700 -0.011 0.000 0.912 165 E HN 0.900 nan 8.360 nan 0.000 0.489 166 G N 1.783 110.594 108.800 0.017 0.000 2.213 166 G HA2 -0.223 3.728 3.960 -0.014 0.000 0.236 166 G HA3 -0.223 3.728 3.960 -0.014 0.000 0.236 166 G C 0.826 175.764 174.900 0.065 0.000 0.991 166 G CA 0.341 45.463 45.100 0.038 0.000 0.629 166 G HN 1.331 nan 8.290 nan 0.000 0.517 167 S N 2.116 117.858 115.700 0.069 0.000 2.549 167 S HA 0.451 4.913 4.470 -0.014 0.000 0.286 167 S C 0.427 175.165 174.600 0.230 0.000 1.314 167 S CA 0.591 58.858 58.200 0.110 0.000 1.062 167 S CB 1.086 64.338 63.200 0.088 0.000 0.865 167 S HN 0.774 nan 8.310 nan 0.000 0.498 168 D N 1.011 121.510 120.400 0.165 0.000 2.569 168 D HA 0.315 4.947 4.640 -0.014 0.000 0.266 168 D C 1.192 177.498 176.300 0.009 0.000 1.164 168 D CA -0.927 53.122 54.000 0.081 0.000 1.071 168 D CB -0.170 40.611 40.800 -0.032 0.000 1.183 168 D HN 0.176 nan 8.370 nan 0.000 0.613 169 V N 0.391 120.066 119.914 -0.399 0.000 2.332 169 V HA -0.265 3.847 4.120 -0.014 0.000 0.248 169 V C 1.954 177.986 176.094 -0.102 0.000 1.055 169 V CA 2.241 64.311 62.300 -0.384 0.000 1.038 169 V CB -1.090 30.442 31.823 -0.485 0.000 0.651 169 V HN 0.529 nan 8.190 nan 0.000 0.450 170 N N -0.325 118.320 118.700 -0.091 0.000 2.309 170 N HA -0.155 4.577 4.740 -0.014 0.000 0.182 170 N C 1.412 176.921 175.510 -0.002 0.000 1.018 170 N CA 1.007 54.029 53.050 -0.046 0.000 0.876 170 N CB -0.088 38.368 38.487 -0.051 0.000 0.972 170 N HN 0.508 nan 8.380 nan 0.000 0.434 171 D N 1.064 121.478 120.400 0.024 0.000 2.117 171 D HA -0.130 4.502 4.640 -0.014 0.000 0.197 171 D C 1.985 178.326 176.300 0.068 0.000 0.987 171 D CA 0.662 54.692 54.000 0.050 0.000 0.829 171 D CB -0.236 40.605 40.800 0.068 0.000 0.961 171 D HN 0.164 nan 8.370 nan 0.000 0.460 172 L N 1.027 122.316 121.223 0.110 0.000 2.093 172 L HA -0.072 4.260 4.340 -0.014 0.000 0.208 172 L C 2.144 179.053 176.870 0.065 0.000 1.085 172 L CA 1.198 56.106 54.840 0.114 0.000 0.755 172 L CB -0.476 41.713 42.059 0.217 0.000 0.904 172 L HN -0.031 nan 8.230 nan 0.000 0.435 173 I N -0.627 119.963 120.570 0.034 0.000 2.179 173 I HA -0.327 3.835 4.170 -0.014 0.000 0.242 173 I C 2.442 178.570 176.117 0.018 0.000 1.088 173 I CA 1.408 62.710 61.300 0.003 0.000 1.357 173 I CB -0.383 37.588 38.000 -0.048 0.000 1.051 173 I HN 0.256 nan 8.210 nan 0.000 0.409 174 K N 0.402 120.817 120.400 0.025 0.000 2.026 174 K HA -0.172 4.140 4.320 -0.014 0.000 0.208 174 K C 2.053 178.678 176.600 0.042 0.000 1.048 174 K CA 1.176 57.485 56.287 0.037 0.000 0.929 174 K CB -0.116 32.405 32.500 0.036 0.000 0.713 174 K HN 0.246 nan 8.250 nan 0.000 0.439 175 E N 0.790 121.015 120.200 0.042 0.000 2.150 175 E HA -0.176 4.166 4.350 -0.014 0.000 0.193 175 E C 1.707 178.331 176.600 0.039 0.000 0.985 175 E CA 0.931 57.355 56.400 0.041 0.000 0.814 175 E CB -0.264 29.461 29.700 0.041 0.000 0.752 175 E HN 0.269 nan 8.360 nan 0.000 0.466 176 N N 0.692 119.415 118.700 0.039 0.000 2.142 176 N HA -0.129 4.603 4.740 -0.014 0.000 0.186 176 N C 1.802 177.335 175.510 0.037 0.000 1.023 176 N CA 1.057 54.128 53.050 0.036 0.000 0.852 176 N CB -0.038 38.470 38.487 0.035 0.000 0.998 176 N HN -0.102 nan 8.380 nan 0.000 0.424 177 V N 0.974 120.911 119.914 0.039 0.000 2.282 177 V HA -0.263 3.848 4.120 -0.014 0.000 0.249 177 V C 2.187 178.302 176.094 0.036 0.000 1.057 177 V CA 1.837 64.159 62.300 0.037 0.000 1.032 177 V CB -0.501 31.351 31.823 0.048 0.000 0.645 177 V HN 0.398 nan 8.190 nan 0.000 0.447 178 K N -0.615 119.810 120.400 0.042 0.000 2.097 178 K HA -0.164 4.147 4.320 -0.014 0.000 0.206 178 K C 2.177 178.799 176.600 0.035 0.000 1.049 178 K CA 1.762 58.074 56.287 0.042 0.000 0.933 178 K CB -0.265 32.262 32.500 0.045 0.000 0.717 178 K HN 0.446 nan 8.250 nan 0.000 0.442 179 M N 0.686 120.307 119.600 0.035 0.000 2.117 179 M HA -0.157 4.314 4.480 -0.014 0.000 0.262 179 M C 2.156 178.481 176.300 0.041 0.000 1.065 179 M CA 1.726 57.046 55.300 0.033 0.000 1.114 179 M CB -0.076 32.541 32.600 0.029 0.000 1.361 179 M HN 0.170 nan 8.290 nan 0.000 0.408 180 A N -0.464 122.383 122.820 0.046 0.000 1.930 180 A HA -0.085 4.227 4.320 -0.014 0.000 0.217 180 A C 2.042 179.639 177.584 0.021 0.000 1.175 180 A CA 1.623 53.702 52.037 0.070 0.000 0.627 180 A CB -1.070 17.977 19.000 0.078 0.000 0.815 180 A HN 0.413 nan 8.150 nan 0.000 0.443 181 V N 0.354 120.266 119.914 -0.004 0.000 2.287 181 V HA -0.273 3.838 4.120 -0.014 0.000 0.248 181 V C 2.764 178.839 176.094 -0.032 0.000 1.053 181 V CA 2.427 64.706 62.300 -0.035 0.000 1.027 181 V CB -0.797 31.025 31.823 -0.002 0.000 0.646 181 V HN 0.681 nan 8.190 nan 0.000 0.447 182 K N 0.076 120.479 120.400 0.004 0.000 2.057 182 K HA -0.192 4.119 4.320 -0.014 0.000 0.207 182 K C 1.912 178.512 176.600 -0.000 0.000 1.049 182 K CA 1.873 58.166 56.287 0.010 0.000 0.931 182 K CB -0.793 31.723 32.500 0.026 0.000 0.714 182 K HN 0.694 nan 8.250 nan 0.000 0.440 183 N N 0.375 119.096 118.700 0.035 0.000 2.188 183 N HA -0.063 4.669 4.740 -0.014 0.000 0.184 183 N C 1.818 177.361 175.510 0.056 0.000 1.018 183 N CA 1.595 54.707 53.050 0.104 0.000 0.858 183 N CB -0.587 38.037 38.487 0.229 0.000 0.989 183 N HN 0.223 nan 8.380 nan 0.000 0.426 184 V N 0.753 120.569 119.914 -0.163 0.000 2.295 184 V HA -0.146 3.966 4.120 -0.014 0.000 0.246 184 V C 2.429 178.318 176.094 -0.343 0.000 1.049 184 V CA 1.081 63.085 62.300 -0.494 0.000 1.024 184 V CB -0.492 30.983 31.823 -0.580 0.000 0.648 184 V HN 0.052 nan 8.190 nan 0.000 0.447 185 V N 0.644 120.406 119.914 -0.254 0.000 2.392 185 V HA -0.216 3.896 4.120 -0.014 0.000 0.249 185 V C 2.057 177.951 176.094 -0.333 0.000 1.059 185 V CA 1.970 64.067 62.300 -0.339 0.000 1.051 185 V CB -0.751 31.000 31.823 -0.121 0.000 0.658 185 V HN 0.578 nan 8.190 nan 0.000 0.455 186 N N 0.392 118.995 118.700 -0.162 0.000 2.461 186 N HA 0.003 4.735 4.740 -0.014 0.000 0.188 186 N C 0.885 176.337 175.510 -0.096 0.000 1.134 186 N CA 0.546 53.534 53.050 -0.104 0.000 0.878 186 N CB -0.127 38.341 38.487 -0.031 0.000 0.972 186 N HN 0.648 nan 8.380 nan 0.000 0.456 187 S N 0.428 116.059 115.700 -0.115 0.000 2.579 187 S HA 0.188 4.650 4.470 -0.014 0.000 0.275 187 S C -1.607 172.928 174.600 -0.108 0.000 1.345 187 S CA -0.959 57.212 58.200 -0.047 0.000 1.031 187 S CB 1.417 64.615 63.200 -0.003 0.000 0.892 187 S HN -0.090 nan 8.310 nan 0.000 0.529 188 P HA -0.058 nan 4.420 nan 0.000 0.218 188 P C 1.448 178.672 177.300 -0.127 0.000 1.148 188 P CA 1.263 64.311 63.100 -0.085 0.000 0.822 188 P CB -0.262 31.409 31.700 -0.049 0.000 0.784 189 T N -0.245 114.239 114.554 -0.116 0.000 2.674 189 T HA -0.120 4.221 4.350 -0.014 0.000 0.265 189 T C 1.702 176.248 174.700 -0.258 0.000 1.039 189 T CA 1.127 63.137 62.100 -0.150 0.000 1.150 189 T CB -0.658 68.156 68.868 -0.089 0.000 0.864 189 T HN -0.028 nan 8.240 nan 0.000 0.427 190 I N 1.285 121.640 120.570 -0.358 0.000 2.286 190 I HA -0.069 4.092 4.170 -0.014 0.000 0.245 190 I C 2.638 178.319 176.117 -0.726 0.000 1.104 190 I CA 1.168 62.083 61.300 -0.642 0.000 1.397 190 I CB -1.243 36.249 38.000 -0.846 0.000 1.072 190 I HN 0.263 nan 8.210 nan 0.000 0.417 191 Q N 0.700 120.207 119.800 -0.489 0.000 2.135 191 Q HA -0.138 4.194 4.340 -0.014 0.000 0.204 191 Q C 2.308 178.207 176.000 -0.169 0.000 0.981 191 Q CA 1.786 57.416 55.803 -0.289 0.000 0.856 191 Q CB -0.732 27.905 28.738 -0.168 0.000 0.902 191 Q HN 0.576 nan 8.270 nan 0.000 0.425 192 G N 0.715 109.401 108.800 -0.190 0.000 2.404 192 G HA2 -0.145 3.807 3.960 -0.014 0.000 0.215 192 G HA3 -0.145 3.807 3.960 -0.014 0.000 0.215 192 G C 1.586 176.369 174.900 -0.195 0.000 1.174 192 G CA 1.144 46.144 45.100 -0.166 0.000 0.780 192 G HN 0.455 nan 8.290 nan 0.000 0.537 193 A N 0.093 122.759 122.820 -0.256 0.000 1.902 193 A HA -0.036 4.275 4.320 -0.014 0.000 0.217 193 A C 2.201 179.831 177.584 0.077 0.000 1.181 193 A CA 1.596 53.497 52.037 -0.226 0.000 0.623 193 A CB -0.618 18.295 19.000 -0.145 0.000 0.818 193 A HN 0.443 nan 8.150 nan 0.000 0.443 194 W N -0.355 120.861 121.300 -0.140 0.000 2.358 194 W HA -0.016 4.635 4.660 -0.015 0.000 0.303 194 W C 2.889 179.323 176.519 -0.142 0.000 1.208 194 W CA 1.565 58.813 57.345 -0.160 0.000 1.274 194 W CB -1.093 28.259 29.460 -0.180 0.000 1.138 194 W HN 0.598 nan 8.180 nan 0.000 0.515 195 E N 0.205 120.471 120.200 0.110 0.000 2.110 195 E HA -0.219 4.123 4.350 -0.014 0.000 0.193 195 E C 1.708 178.317 176.600 0.016 0.000 0.988 195 E CA 1.654 58.074 56.400 0.034 0.000 0.804 195 E CB -0.810 28.894 29.700 0.007 0.000 0.745 195 E HN 0.251 nan 8.360 nan 0.000 0.458 196 Q N -0.577 119.223 119.800 -0.000 0.000 2.119 196 Q HA 0.041 4.372 4.340 -0.014 0.000 0.201 196 Q C 2.577 178.634 176.000 0.095 0.000 0.972 196 Q CA 1.499 57.312 55.803 0.018 0.000 0.847 196 Q CB -0.499 28.197 28.738 -0.071 0.000 0.903 196 Q HN 0.614 nan 8.270 nan 0.000 0.433 197 A N 1.337 124.235 122.820 0.130 0.000 1.933 197 A HA -0.188 4.124 4.320 -0.014 0.000 0.218 197 A C 2.128 179.747 177.584 0.060 0.000 1.175 197 A CA 1.285 53.390 52.037 0.114 0.000 0.628 197 A CB -0.438 18.607 19.000 0.075 0.000 0.814 197 A HN 0.258 nan 8.150 nan 0.000 0.444 198 R N -0.565 119.937 120.500 0.002 0.000 2.193 198 R HA -0.064 4.267 4.340 -0.014 0.000 0.229 198 R C 1.616 177.953 176.300 0.061 0.000 1.110 198 R CA 1.427 57.539 56.100 0.020 0.000 0.988 198 R CB -0.160 30.117 30.300 -0.037 0.000 0.871 198 R HN 0.452 nan 8.270 nan 0.000 0.458 199 K N -0.758 119.672 120.400 0.050 0.000 2.426 199 K HA 0.080 4.392 4.320 -0.014 0.000 0.193 199 K C 0.776 177.408 176.600 0.053 0.000 1.028 199 K CA 0.518 56.832 56.287 0.045 0.000 1.047 199 K CB 0.757 33.278 32.500 0.034 0.000 0.821 199 K HN 0.303 nan 8.250 nan 0.000 0.513 200 G N 1.702 110.543 108.800 0.068 0.000 2.160 200 G HA2 -0.248 3.703 3.960 -0.014 0.000 0.251 200 G HA3 -0.248 3.703 3.960 -0.014 0.000 0.251 200 G C 0.252 175.195 174.900 0.070 0.000 1.008 200 G CA 0.259 45.398 45.100 0.065 0.000 0.724 200 G HN 0.333 nan 8.290 nan 0.000 0.514 201 E N -1.510 118.747 120.200 0.096 0.000 2.501 201 E HA 0.412 4.753 4.350 -0.014 0.000 0.201 201 E C -0.090 176.645 176.600 0.226 0.000 1.016 201 E CA -0.024 56.445 56.400 0.115 0.000 0.920 201 E CB 0.584 30.333 29.700 0.082 0.000 1.023 201 E HN 0.528 nan 8.360 nan 0.000 0.474 202 F N 1.114 121.062 119.950 -0.004 0.000 2.725 202 F HA 0.178 4.697 4.527 -0.014 0.000 0.309 202 F C -0.799 174.994 175.800 -0.012 0.000 1.132 202 F CA -1.264 56.729 58.000 -0.012 0.000 0.957 202 F CB 0.953 39.943 39.000 -0.017 0.000 1.286 202 F HN -0.228 nan 8.300 nan 0.000 0.440 203 R N 2.720 122.936 120.500 -0.473 0.000 2.784 203 R HA 0.260 4.592 4.340 -0.014 0.000 0.266 203 R C -0.847 175.385 176.300 -0.113 0.000 1.044 203 R CA -0.443 55.493 56.100 -0.273 0.000 1.151 203 R CB 0.305 30.387 30.300 -0.363 0.000 1.037 203 R HN 0.664 nan 8.270 nan 0.000 0.478 204 E N 1.030 121.193 120.200 -0.061 0.000 2.360 204 E HA 0.136 4.478 4.350 -0.014 0.000 0.269 204 E C -0.146 176.297 176.600 -0.261 0.000 1.022 204 E CA -0.433 55.872 56.400 -0.159 0.000 0.887 204 E CB 1.309 30.937 29.700 -0.120 0.000 0.990 204 E HN 0.495 nan 8.360 nan 0.000 0.426 205 V N 0.519 120.247 119.914 -0.311 0.000 2.628 205 V HA 0.672 4.783 4.120 -0.014 0.000 0.306 205 V C -0.909 174.949 176.094 -0.393 0.000 1.045 205 V CA -0.879 61.289 62.300 -0.219 0.000 0.905 205 V CB 0.868 32.701 31.823 0.016 0.000 0.997 205 V HN 0.464 nan 8.190 nan 0.000 0.436 206 F N 2.009 122.006 119.950 0.078 0.000 2.563 206 F HA 0.830 5.349 4.527 -0.013 0.000 0.316 206 F C -0.112 175.674 175.800 -0.023 0.000 1.076 206 F CA -0.981 57.056 58.000 0.062 0.000 0.921 206 F CB 2.489 41.521 39.000 0.054 0.000 1.209 206 F HN 0.435 nan 8.300 nan 0.000 0.462 207 V N 1.802 121.733 119.914 0.029 0.000 2.540 207 V HA 0.523 4.634 4.120 -0.014 0.000 0.302 207 V C -0.953 174.985 176.094 -0.259 0.000 1.035 207 V CA -0.842 61.419 62.300 -0.065 0.000 0.873 207 V CB 1.654 33.466 31.823 -0.018 0.000 0.992 207 V HN 0.764 nan 8.190 nan 0.000 0.428 208 H N 1.163 120.236 119.070 0.004 0.000 2.797 208 H HA 0.801 5.349 4.556 -0.013 0.000 0.372 208 H C 0.212 175.447 175.328 -0.156 0.000 1.168 208 H CA -0.362 55.653 56.048 -0.055 0.000 1.163 208 H CB 2.128 31.769 29.762 -0.201 0.000 1.778 208 H HN 0.920 nan 8.280 nan 0.000 0.551 209 G N 0.851 109.715 108.800 0.107 0.000 2.557 209 G HA2 0.420 4.372 3.960 -0.014 0.000 0.310 209 G HA3 0.420 4.372 3.960 -0.014 0.000 0.310 209 G C -1.670 173.422 174.900 0.319 0.000 1.328 209 G CA -0.438 44.718 45.100 0.093 0.000 0.945 209 G HN 0.249 nan 8.290 nan 0.000 0.494 210 W N 1.076 122.362 121.300 -0.024 0.000 2.799 210 W HA 0.728 5.384 4.660 -0.005 0.000 0.349 210 W C -0.949 175.554 176.519 -0.026 0.000 1.100 210 W CA -1.431 55.892 57.345 -0.037 0.000 1.174 210 W CB 2.177 31.575 29.460 -0.104 0.000 1.427 210 W HN 0.418 nan 8.180 nan 0.000 0.547 211 L N 2.773 124.131 121.223 0.225 0.000 2.406 211 L HA 0.422 4.754 4.340 -0.014 0.000 0.272 211 L C -1.529 175.462 176.870 0.201 0.000 0.980 211 L CA -0.826 54.114 54.840 0.167 0.000 0.831 211 L CB 1.149 43.264 42.059 0.094 0.000 1.253 211 L HN 0.283 nan 8.230 nan 0.000 0.406 212 Y N 4.019 124.395 120.300 0.127 0.000 2.383 212 Y HA 0.393 4.937 4.550 -0.010 0.000 0.344 212 Y C -0.421 175.549 175.900 0.116 0.000 0.986 212 Y CA -0.681 57.500 58.100 0.134 0.000 1.175 212 Y CB 0.734 39.323 38.460 0.214 0.000 1.152 212 Y HN 0.703 nan 8.280 nan 0.000 0.511 213 D N 5.971 126.177 120.400 -0.324 0.000 2.411 213 D HA 0.103 4.734 4.640 -0.014 0.000 0.225 213 D C 0.429 176.390 176.300 -0.565 0.000 1.156 213 D CA -0.130 53.675 54.000 -0.325 0.000 0.874 213 D CB 0.743 41.440 40.800 -0.171 0.000 1.034 213 D HN 0.638 nan 8.370 nan 0.000 0.502 214 L N 2.678 123.614 121.223 -0.478 0.000 2.265 214 L HA -0.097 4.235 4.340 -0.014 0.000 0.215 214 L C 2.269 179.013 176.870 -0.210 0.000 1.117 214 L CA 1.187 55.793 54.840 -0.389 0.000 0.782 214 L CB -0.528 41.455 42.059 -0.127 0.000 0.914 214 L HN 0.348 nan 8.230 nan 0.000 0.441 215 S N -1.619 113.985 115.700 -0.161 0.000 2.453 215 S HA -0.076 4.386 4.470 -0.014 0.000 0.231 215 S C 1.723 176.271 174.600 -0.086 0.000 1.005 215 S CA 1.331 59.474 58.200 -0.096 0.000 0.949 215 S CB -0.179 62.977 63.200 -0.075 0.000 0.774 215 S HN 0.702 nan 8.310 nan 0.000 0.510 216 T N -3.588 110.898 114.554 -0.114 0.000 2.986 216 T HA 0.465 4.806 4.350 -0.014 0.000 0.264 216 T C 1.430 176.098 174.700 -0.055 0.000 0.964 216 T CA 0.678 62.734 62.100 -0.073 0.000 0.895 216 T CB 0.462 69.292 68.868 -0.064 0.000 1.163 216 T HN 0.429 nan 8.240 nan 0.000 0.517 217 G N 2.138 110.878 108.800 -0.099 0.000 2.184 217 G HA2 -0.245 3.707 3.960 -0.014 0.000 0.264 217 G HA3 -0.245 3.707 3.960 -0.014 0.000 0.264 217 G C -0.157 174.840 174.900 0.162 0.000 0.975 217 G CA -0.036 45.099 45.100 0.058 0.000 0.642 217 G HN 0.615 nan 8.290 nan 0.000 0.536 218 N N 0.098 118.811 118.700 0.022 0.000 2.479 218 N HA 0.508 5.240 4.740 -0.014 0.000 0.285 218 N C 0.282 175.849 175.510 0.096 0.000 1.075 218 N CA -0.320 52.757 53.050 0.046 0.000 0.967 218 N CB 1.149 39.622 38.487 -0.023 0.000 1.137 218 N HN 0.249 nan 8.380 nan 0.000 0.472 219 I N 1.659 122.284 120.570 0.092 0.000 2.396 219 I HA 0.052 4.214 4.170 -0.014 0.000 0.289 219 I C 0.367 176.382 176.117 -0.170 0.000 1.056 219 I CA -0.558 60.739 61.300 -0.005 0.000 1.365 219 I CB 0.672 38.582 38.000 -0.150 0.000 1.407 219 I HN 0.194 nan 8.210 nan 0.000 0.509 220 V N 3.147 122.988 119.914 -0.121 0.000 2.513 220 V HA 0.488 4.600 4.120 -0.014 0.000 0.299 220 V C -0.352 175.645 176.094 -0.162 0.000 1.035 220 V CA -0.749 61.468 62.300 -0.138 0.000 0.889 220 V CB 1.756 33.546 31.823 -0.056 0.000 0.988 220 V HN 0.582 nan 8.190 nan 0.000 0.440 221 D N 3.571 123.857 120.400 -0.190 0.000 2.317 221 D HA 0.280 4.911 4.640 -0.014 0.000 0.252 221 D C 0.958 177.310 176.300 0.087 0.000 1.174 221 D CA -0.032 53.950 54.000 -0.032 0.000 0.866 221 D CB 1.467 42.251 40.800 -0.026 0.000 1.127 221 D HN 0.682 nan 8.370 nan 0.000 0.467 222 L N 3.040 124.367 121.223 0.174 0.000 2.552 222 L HA 0.037 4.368 4.340 -0.014 0.000 0.227 222 L C 0.365 177.309 176.870 0.123 0.000 1.146 222 L CA 0.033 54.950 54.840 0.128 0.000 0.858 222 L CB -0.807 41.329 42.059 0.129 0.000 0.969 222 L HN 0.527 nan 8.230 nan 0.000 0.451 223 N N -0.585 118.209 118.700 0.157 0.000 2.708 223 N HA -0.146 4.586 4.740 -0.014 0.000 0.255 223 N C 0.173 175.756 175.510 0.121 0.000 1.046 223 N CA 0.414 53.547 53.050 0.138 0.000 0.715 223 N CB -0.893 37.650 38.487 0.093 0.000 0.895 223 N HN 0.290 nan 8.380 nan 0.000 0.545 224 V N -3.515 116.485 119.914 0.142 0.000 2.988 224 V HA 0.265 4.377 4.120 -0.014 0.000 0.356 224 V C 0.729 176.886 176.094 0.106 0.000 1.380 224 V CA -0.364 62.001 62.300 0.109 0.000 1.184 224 V CB 0.825 32.704 31.823 0.093 0.000 1.204 224 V HN 0.184 nan 8.190 nan 0.000 0.530 225 T N 2.790 117.421 114.554 0.127 0.000 2.916 225 T HA 0.380 4.722 4.350 -0.014 0.000 0.303 225 T C -0.155 174.594 174.700 0.082 0.000 1.025 225 T CA 0.607 62.752 62.100 0.074 0.000 1.142 225 T CB 0.702 69.651 68.868 0.133 0.000 0.947 225 T HN 0.716 nan 8.240 nan 0.000 0.544 226 Q N 0.631 120.488 119.800 0.095 0.000 2.397 226 Q HA 0.671 5.003 4.340 -0.014 0.000 0.275 226 Q C -0.024 176.051 176.000 0.125 0.000 1.090 226 Q CA -1.058 54.815 55.803 0.117 0.000 0.809 226 Q CB 2.729 31.611 28.738 0.241 0.000 1.362 226 Q HN 0.826 nan 8.270 nan 0.000 0.431 227 G N 0.337 108.964 108.800 -0.288 0.000 3.022 227 G HA2 0.481 4.433 3.960 -0.014 0.000 0.284 227 G HA3 0.481 4.433 3.960 -0.014 0.000 0.284 227 G C -2.398 171.417 174.900 -1.809 0.000 1.375 227 G CA -1.152 43.450 45.100 -0.830 0.000 0.902 227 G HN 0.302 nan 8.290 nan 0.000 0.538 228 P HA 0.019 nan 4.420 nan 0.000 0.222 228 P C 0.094 176.749 177.300 -1.075 0.000 1.147 228 P CA 1.063 63.234 63.100 -1.549 0.000 0.790 228 P CB 0.057 31.157 31.700 -1.000 0.000 0.780 229 H N -1.186 117.598 119.070 -0.476 0.000 2.731 229 H HA 0.435 4.983 4.556 -0.014 0.000 0.368 229 H C -1.883 173.324 175.328 -0.202 0.000 1.168 229 H CA -1.940 53.962 56.048 -0.245 0.000 1.181 229 H CB 0.407 30.091 29.762 -0.131 0.000 1.743 229 H HN -0.067 nan 8.280 nan 0.000 0.547 230 P HA 0.000 nan 4.420 nan 0.000 0.216 230 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 230 P CB 0.000 31.700 31.700 -0.001 0.000 0.726