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 2hff_1_A DATA FIRST_RESID 2 DATA SEQUENCE IQMTQSPSSL SASVGDRVTI TcRASQDVST AVAWYQQKPG KAPKLLIYSA DATA SEQUENCE SFLYSGVPSR FSGSGSGTDF TLTISSLQPE DFATYYcQQS RITPPTFGQG DATA SEQUENCE TKVEKRTVAA PSVFIFPPSD EQLKSGTASV VCLLNNFYPR EAKVQWKVDN DATA SEQUENCE ALQSGNSQES VTEQDSKDST YSLSSTLTLS KADYEKHKVY ACEVTHQGLS DATA SEQUENCE SPVTKSFNRG EC 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.120 176.117 0.005 0.000 1.063 2 I CA 0.000 61.301 61.300 0.001 0.000 1.566 2 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 3 Q N 5.697 125.507 119.800 0.017 0.000 2.293 3 Q HA 0.624 4.994 4.340 0.049 0.000 0.261 3 Q C -1.315 174.703 176.000 0.031 0.000 0.960 3 Q CA -0.850 54.969 55.803 0.027 0.000 0.882 3 Q CB 1.599 30.357 28.738 0.033 0.000 1.275 3 Q HN 0.414 nan 8.270 nan 0.000 0.445 4 M N 3.094 122.714 119.600 0.033 0.000 2.066 4 M HA 0.304 4.814 4.480 0.049 0.000 0.340 4 M C -1.000 175.338 176.300 0.063 0.000 1.053 4 M CA -0.311 55.009 55.300 0.034 0.000 0.983 4 M CB 1.064 33.662 32.600 -0.005 0.000 1.520 4 M HN 0.481 nan 8.290 nan 0.000 0.428 5 T N 3.524 118.123 114.554 0.075 0.000 2.756 5 T HA 0.443 4.823 4.350 0.049 0.000 0.290 5 T C 0.162 174.927 174.700 0.109 0.000 0.985 5 T CA -0.541 61.610 62.100 0.086 0.000 0.955 5 T CB 1.216 70.130 68.868 0.076 0.000 0.930 5 T HN 0.481 nan 8.240 nan 0.000 0.451 6 Q N 2.039 121.909 119.800 0.118 0.000 2.235 6 Q HA 0.616 4.985 4.340 0.049 0.000 0.250 6 Q C -0.273 175.805 176.000 0.129 0.000 0.909 6 Q CA -0.670 55.225 55.803 0.153 0.000 0.910 6 Q CB 1.347 30.186 28.738 0.168 0.000 1.223 6 Q HN 0.816 nan 8.270 nan 0.000 0.432 7 S N 1.574 117.358 115.700 0.140 0.000 2.548 7 S HA 0.667 5.167 4.470 0.049 0.000 0.276 7 S C -2.784 171.873 174.600 0.094 0.000 1.129 7 S CA -1.452 56.808 58.200 0.101 0.000 0.931 7 S CB 2.059 65.309 63.200 0.084 0.000 1.068 7 S HN 0.336 nan 8.310 nan 0.000 0.480 8 P HA 0.313 nan 4.420 nan 0.000 0.276 8 P C 0.606 177.947 177.300 0.068 0.000 1.261 8 P CA -0.489 62.647 63.100 0.060 0.000 0.800 8 P CB 1.134 32.861 31.700 0.045 0.000 1.066 9 S N -0.631 115.105 115.700 0.060 0.000 2.428 9 S HA 0.013 4.512 4.470 0.049 0.000 0.230 9 S C 0.816 175.451 174.600 0.058 0.000 1.014 9 S CA 0.990 59.224 58.200 0.058 0.000 0.957 9 S CB -0.411 62.820 63.200 0.051 0.000 0.784 9 S HN 0.746 nan 8.310 nan 0.000 0.499 10 S N -0.110 115.625 115.700 0.058 0.000 2.570 10 S HA 0.708 5.208 4.470 0.049 0.000 0.270 10 S C -1.333 173.304 174.600 0.062 0.000 1.149 10 S CA -1.027 57.213 58.200 0.067 0.000 0.837 10 S CB 1.749 64.987 63.200 0.064 0.000 1.124 10 S HN 0.514 nan 8.310 nan 0.000 0.465 11 L N -1.853 119.414 121.223 0.073 0.000 2.582 11 L HA 0.953 5.322 4.340 0.049 0.000 0.257 11 L C -1.060 175.860 176.870 0.085 0.000 0.974 11 L CA -0.602 54.276 54.840 0.063 0.000 0.851 11 L CB 1.605 43.688 42.059 0.039 0.000 1.424 11 L HN 0.630 nan 8.230 nan 0.000 0.412 12 S N 0.575 116.324 115.700 0.081 0.000 2.513 12 S HA 1.007 5.506 4.470 0.049 0.000 0.299 12 S C -0.622 174.019 174.600 0.069 0.000 1.087 12 S CA -0.092 58.171 58.200 0.104 0.000 1.012 12 S CB 1.744 65.029 63.200 0.142 0.000 1.044 12 S HN 1.179 nan 8.310 nan 0.000 0.485 13 A N 1.727 124.582 122.820 0.059 0.000 2.574 13 A HA 0.778 5.128 4.320 0.049 0.000 0.297 13 A C -0.373 177.216 177.584 0.010 0.000 1.062 13 A CA -0.719 51.332 52.037 0.024 0.000 0.686 13 A CB 1.183 20.183 19.000 -0.001 0.000 1.285 13 A HN 0.610 nan 8.150 nan 0.000 0.403 14 S N -0.201 115.495 115.700 -0.008 0.000 2.600 14 S HA 0.381 4.881 4.470 0.049 0.000 0.265 14 S C 0.479 175.060 174.600 -0.033 0.000 1.325 14 S CA -0.479 57.704 58.200 -0.028 0.000 1.002 14 S CB 0.954 64.137 63.200 -0.028 0.000 0.921 14 S HN 0.755 nan 8.310 nan 0.000 0.554 15 V N 2.161 122.050 119.914 -0.041 0.000 2.599 15 V HA 0.368 4.517 4.120 0.049 0.000 0.300 15 V C 1.472 177.542 176.094 -0.039 0.000 1.034 15 V CA 1.618 63.896 62.300 -0.037 0.000 1.115 15 V CB -0.069 31.732 31.823 -0.037 0.000 0.934 15 V HN 1.261 nan 8.190 nan 0.000 0.485 16 G N 3.981 112.753 108.800 -0.046 0.000 2.213 16 G HA2 -0.192 3.797 3.960 0.049 0.000 0.236 16 G HA3 -0.192 3.797 3.960 0.049 0.000 0.236 16 G C -0.039 174.827 174.900 -0.057 0.000 0.991 16 G CA 0.101 45.171 45.100 -0.051 0.000 0.629 16 G HN 0.678 nan 8.290 nan 0.000 0.517 17 D N -0.056 120.311 120.400 -0.055 0.000 2.358 17 D HA 0.527 5.197 4.640 0.049 0.000 0.244 17 D C 0.806 177.059 176.300 -0.078 0.000 1.163 17 D CA -0.260 53.706 54.000 -0.056 0.000 0.945 17 D CB 0.563 41.337 40.800 -0.042 0.000 1.152 17 D HN 0.428 nan 8.370 nan 0.000 0.451 18 R N 0.689 121.142 120.500 -0.078 0.000 2.254 18 R HA 0.490 4.859 4.340 0.049 0.000 0.318 18 R C -1.452 174.790 176.300 -0.097 0.000 1.031 18 R CA -0.510 55.530 56.100 -0.099 0.000 0.905 18 R CB 0.566 30.813 30.300 -0.088 0.000 1.050 18 R HN 0.158 nan 8.270 nan 0.000 0.456 19 V N 3.841 123.677 119.914 -0.130 0.000 2.495 19 V HA 0.398 4.547 4.120 0.049 0.000 0.298 19 V C -0.488 175.512 176.094 -0.157 0.000 1.031 19 V CA -0.496 61.727 62.300 -0.130 0.000 0.871 19 V CB 2.243 33.976 31.823 -0.149 0.000 0.988 19 V HN 0.878 nan 8.190 nan 0.000 0.432 20 T N 6.215 120.693 114.554 -0.127 0.000 2.841 20 T HA 0.674 5.053 4.350 0.049 0.000 0.285 20 T C -0.516 174.113 174.700 -0.118 0.000 0.991 20 T CA -0.181 61.837 62.100 -0.136 0.000 0.966 20 T CB 1.085 69.898 68.868 -0.092 0.000 0.962 20 T HN 0.367 nan 8.240 nan 0.000 0.438 21 I N 2.239 122.706 120.570 -0.173 0.000 2.474 21 I HA 0.468 4.667 4.170 0.049 0.000 0.294 21 I C 0.181 176.301 176.117 0.006 0.000 1.005 21 I CA -0.699 60.548 61.300 -0.087 0.000 1.113 21 I CB 2.183 40.104 38.000 -0.133 0.000 1.289 21 I HN 0.465 nan 8.210 nan 0.000 0.436 22 T N 4.030 118.681 114.554 0.162 0.000 2.856 22 T HA 0.365 4.744 4.350 0.049 0.000 0.283 22 T C -1.142 173.791 174.700 0.387 0.000 1.008 22 T CA -0.409 61.846 62.100 0.258 0.000 0.997 22 T CB 1.560 70.518 68.868 0.150 0.000 0.992 22 T HN 0.649 nan 8.240 nan 0.000 0.454 23 c N 4.407 123.283 118.600 0.460 0.000 2.397 23 c HA 0.650 5.249 4.570 0.049 0.000 0.325 23 c C -0.579 173.688 174.090 0.295 0.000 1.201 23 c CA -0.721 55.800 56.329 0.320 0.000 1.377 23 c CB -0.152 42.446 42.510 0.146 0.000 2.038 23 c HN 0.902 nan 8.230 nan 0.000 0.457 24 R N 3.965 124.585 120.500 0.200 0.000 2.445 24 R HA 0.725 5.094 4.340 0.049 0.000 0.308 24 R C -0.351 176.035 176.300 0.145 0.000 0.961 24 R CA -0.264 55.944 56.100 0.180 0.000 0.862 24 R CB 1.914 32.286 30.300 0.121 0.000 1.144 24 R HN 0.817 nan 8.270 nan 0.000 0.447 25 A N 1.019 123.939 122.820 0.167 0.000 2.312 25 A HA 0.270 4.619 4.320 0.049 0.000 0.328 25 A C 1.017 178.652 177.584 0.086 0.000 1.158 25 A CA -0.604 51.505 52.037 0.119 0.000 0.821 25 A CB 1.084 20.178 19.000 0.157 0.000 1.170 25 A HN 0.860 nan 8.150 nan 0.000 0.490 26 S N 1.006 116.741 115.700 0.059 0.000 2.481 26 S HA 0.042 4.542 4.470 0.049 0.000 0.231 26 S C 0.606 175.232 174.600 0.043 0.000 0.996 26 S CA 0.813 59.041 58.200 0.046 0.000 0.942 26 S CB -0.144 63.077 63.200 0.035 0.000 0.768 26 S HN 0.743 nan 8.310 nan 0.000 0.520 27 Q N 0.224 120.054 119.800 0.050 0.000 2.501 27 Q HA 0.325 4.695 4.340 0.049 0.000 0.288 27 Q C -1.917 174.125 176.000 0.069 0.000 1.051 27 Q CA -0.964 54.867 55.803 0.047 0.000 0.788 27 Q CB 1.558 30.316 28.738 0.033 0.000 1.469 27 Q HN 0.188 nan 8.270 nan 0.000 0.416 28 D N 0.843 121.281 120.400 0.063 0.000 2.502 28 D HA 0.009 4.679 4.640 0.049 0.000 0.249 28 D C 0.318 176.673 176.300 0.092 0.000 1.188 28 D CA 0.353 54.402 54.000 0.082 0.000 0.890 28 D CB 0.781 41.615 40.800 0.057 0.000 1.140 28 D HN 0.337 nan 8.370 nan 0.000 0.505 29 V N 0.990 120.993 119.914 0.148 0.000 3.121 29 V HA 0.264 4.413 4.120 0.049 0.000 0.344 29 V C 1.234 177.415 176.094 0.145 0.000 1.390 29 V CA 0.106 62.469 62.300 0.105 0.000 1.177 29 V CB -0.772 31.072 31.823 0.034 0.000 1.163 29 V HN 0.607 nan 8.190 nan 0.000 0.484 30 S N 2.426 118.226 115.700 0.167 0.000 4.150 30 S HA -0.346 4.153 4.470 0.049 0.000 0.541 30 S C 1.361 176.136 174.600 0.292 0.000 1.860 30 S CA 3.069 61.371 58.200 0.171 0.000 4.226 30 S CB -1.616 61.648 63.200 0.107 0.000 0.445 30 S HN 1.472 nan 8.310 nan 0.000 0.470 31 T N -1.587 113.103 114.554 0.228 0.000 3.231 31 T HA 0.675 5.054 4.350 0.049 0.000 0.292 31 T C -0.025 174.748 174.700 0.123 0.000 1.001 31 T CA 0.557 62.830 62.100 0.288 0.000 0.920 31 T CB 0.683 69.705 68.868 0.257 0.000 1.140 31 T HN 0.948 nan 8.240 nan 0.000 0.525 32 A N 1.496 124.334 122.820 0.030 0.000 3.077 32 A HA 0.626 4.975 4.320 0.049 0.000 0.255 32 A C -0.048 177.425 177.584 -0.186 0.000 1.728 32 A CA -0.322 51.690 52.037 -0.042 0.000 1.383 32 A CB -0.698 18.283 19.000 -0.031 0.000 1.097 32 A HN 0.448 nan 8.150 nan 0.000 0.634 33 V N 0.627 120.385 119.914 -0.259 0.000 2.623 33 V HA 0.709 4.858 4.120 0.049 0.000 0.304 33 V C 0.152 176.074 176.094 -0.287 0.000 1.054 33 V CA -0.214 61.806 62.300 -0.466 0.000 0.882 33 V CB 1.624 32.807 31.823 -1.067 0.000 1.002 33 V HN 0.821 nan 8.190 nan 0.000 0.424 34 A N 3.972 126.607 122.820 -0.307 0.000 2.384 34 A HA 0.953 5.303 4.320 0.049 0.000 0.312 34 A C -1.827 175.483 177.584 -0.456 0.000 1.113 34 A CA -0.580 51.305 52.037 -0.253 0.000 0.779 34 A CB 1.283 20.165 19.000 -0.196 0.000 1.307 34 A HN 0.780 nan 8.150 nan 0.000 0.436 35 W N -0.179 120.935 121.300 -0.310 0.000 2.632 35 W HA 0.671 5.357 4.660 0.043 0.000 0.328 35 W C -1.303 174.957 176.519 -0.432 0.000 1.044 35 W CA 0.077 57.317 57.345 -0.175 0.000 1.225 35 W CB 1.551 31.008 29.460 -0.005 0.000 1.396 35 W HN 0.584 nan 8.180 nan 0.000 0.499 36 Y N 1.185 121.733 120.300 0.414 0.000 2.477 36 Y HA 0.335 4.914 4.550 0.048 0.000 0.347 36 Y C -0.103 175.927 175.900 0.217 0.000 0.981 36 Y CA -1.369 56.881 58.100 0.250 0.000 1.033 36 Y CB 2.172 40.762 38.460 0.217 0.000 1.245 36 Y HN 0.294 nan 8.280 nan 0.000 0.455 37 Q N 3.022 122.912 119.800 0.150 0.000 2.293 37 Q HA 0.367 4.736 4.340 0.049 0.000 0.261 37 Q C -1.397 174.552 176.000 -0.085 0.000 0.960 37 Q CA -0.768 54.919 55.803 -0.193 0.000 0.882 37 Q CB 1.616 30.169 28.738 -0.308 0.000 1.275 37 Q HN 0.791 nan 8.270 nan 0.000 0.445 38 Q N 3.657 123.394 119.800 -0.105 0.000 2.309 38 Q HA 0.333 4.702 4.340 0.049 0.000 0.270 38 Q C -1.408 174.541 176.000 -0.085 0.000 1.023 38 Q CA -0.516 55.267 55.803 -0.033 0.000 0.758 38 Q CB 1.459 30.247 28.738 0.082 0.000 1.247 38 Q HN 0.504 nan 8.270 nan 0.000 0.455 39 K N 3.718 124.058 120.400 -0.100 0.000 2.144 39 K HA 0.379 4.728 4.320 0.049 0.000 0.270 39 K C -2.443 174.146 176.600 -0.019 0.000 1.005 39 K CA -1.820 54.407 56.287 -0.101 0.000 0.932 39 K CB 0.776 33.178 32.500 -0.162 0.000 1.021 39 K HN 0.385 nan 8.250 nan 0.000 0.462 40 P HA -0.042 nan 4.420 nan 0.000 0.260 40 P C 0.380 177.701 177.300 0.035 0.000 1.185 40 P CA 0.862 63.999 63.100 0.062 0.000 0.763 40 P CB 0.437 32.206 31.700 0.116 0.000 0.776 41 G N 2.002 110.814 108.800 0.019 0.000 2.179 41 G HA2 -0.245 3.744 3.960 0.049 0.000 0.260 41 G HA3 -0.245 3.744 3.960 0.049 0.000 0.260 41 G C 0.132 175.026 174.900 -0.010 0.000 0.977 41 G CA -0.085 45.018 45.100 0.005 0.000 0.641 41 G HN 0.540 nan 8.290 nan 0.000 0.533 42 K N 0.096 120.485 120.400 -0.018 0.000 2.281 42 K HA 0.743 5.092 4.320 0.049 0.000 0.242 42 K C 0.509 177.084 176.600 -0.042 0.000 0.971 42 K CA -0.295 55.976 56.287 -0.027 0.000 0.834 42 K CB 1.939 34.423 32.500 -0.026 0.000 1.181 42 K HN 0.522 nan 8.250 nan 0.000 0.435 43 A N 2.812 125.607 122.820 -0.042 0.000 2.540 43 A HA 0.205 4.554 4.320 0.049 0.000 0.239 43 A C -2.189 175.367 177.584 -0.047 0.000 1.061 43 A CA -0.712 51.293 52.037 -0.054 0.000 0.758 43 A CB -0.696 18.279 19.000 -0.040 0.000 0.991 43 A HN 0.332 nan 8.150 nan 0.000 0.502 44 P HA 0.147 nan 4.420 nan 0.000 0.268 44 P C -0.573 176.756 177.300 0.048 0.000 1.208 44 P CA 0.287 63.375 63.100 -0.020 0.000 0.777 44 P CB 0.381 32.017 31.700 -0.106 0.000 0.875 45 K N 1.559 122.024 120.400 0.109 0.000 2.376 45 K HA 0.376 4.725 4.320 0.049 0.000 0.257 45 K C -0.693 176.011 176.600 0.173 0.000 0.939 45 K CA -1.115 55.238 56.287 0.110 0.000 0.809 45 K CB 1.530 34.051 32.500 0.036 0.000 1.121 45 K HN 0.269 nan 8.250 nan 0.000 0.425 46 L N 4.434 125.724 121.223 0.111 0.000 2.455 46 L HA 0.072 4.441 4.340 0.049 0.000 0.272 46 L C 0.169 177.007 176.870 -0.054 0.000 1.174 46 L CA 0.691 55.466 54.840 -0.108 0.000 0.869 46 L CB 0.184 42.037 42.059 -0.343 0.000 1.130 46 L HN 0.755 nan 8.230 nan 0.000 0.474 47 L N 4.997 126.165 121.223 -0.092 0.000 2.435 47 L HA 0.327 4.696 4.340 0.049 0.000 0.195 47 L C -0.101 176.828 176.870 0.099 0.000 1.072 47 L CA -0.042 54.779 54.840 -0.032 0.000 0.833 47 L CB 0.104 42.083 42.059 -0.134 0.000 1.081 47 L HN 0.417 nan 8.230 nan 0.000 0.485 48 I N -0.167 120.467 120.570 0.106 0.000 2.582 48 I HA 0.296 4.495 4.170 0.049 0.000 0.292 48 I C -1.075 175.147 176.117 0.176 0.000 1.066 48 I CA -0.686 60.713 61.300 0.165 0.000 1.053 48 I CB 1.754 39.885 38.000 0.218 0.000 1.241 48 I HN 0.037 nan 8.210 nan 0.000 0.421 49 Y N 1.836 122.222 120.300 0.144 0.000 2.570 49 Y HA 0.596 5.174 4.550 0.047 0.000 0.345 49 Y C 0.837 176.874 175.900 0.229 0.000 1.014 49 Y CA -1.608 56.550 58.100 0.097 0.000 1.063 49 Y CB 1.261 39.746 38.460 0.041 0.000 1.272 49 Y HN 0.633 nan 8.280 nan 0.000 0.477 50 S N 1.052 116.918 115.700 0.277 0.000 3.559 50 S HA -0.164 4.335 4.470 0.049 0.000 0.369 50 S C 1.035 175.798 174.600 0.273 0.000 0.987 50 S CA 1.476 59.837 58.200 0.268 0.000 1.187 50 S CB -1.686 61.710 63.200 0.328 0.000 0.914 50 S HN 2.523 nan 8.310 nan 0.000 0.480 51 A N -1.087 121.846 122.820 0.188 0.000 3.275 51 A HA -0.303 4.046 4.320 0.049 0.000 0.241 51 A C 1.622 179.318 177.584 0.187 0.000 0.607 51 A CA 2.284 54.477 52.037 0.260 0.000 1.181 51 A CB -2.539 16.701 19.000 0.401 0.000 1.304 51 A HN 2.216 nan 8.150 nan 0.000 0.682 52 S N -2.350 113.345 115.700 -0.008 0.000 2.817 52 S HA 0.602 5.101 4.470 0.049 0.000 0.262 52 S C -0.055 174.283 174.600 -0.437 0.000 1.051 52 S CA 0.159 58.221 58.200 -0.230 0.000 1.185 52 S CB -0.047 62.939 63.200 -0.357 0.000 1.152 52 S HN 0.715 nan 8.310 nan 0.000 0.653 53 F N 2.391 122.172 119.950 -0.282 0.000 2.411 53 F HA 0.589 5.145 4.527 0.048 0.000 0.350 53 F C 0.064 175.645 175.800 -0.365 0.000 1.114 53 F CA -1.229 56.489 58.000 -0.470 0.000 1.135 53 F CB 0.985 39.392 39.000 -0.989 0.000 1.120 53 F HN 0.081 nan 8.300 nan 0.000 0.495 54 L N 5.528 126.768 121.223 0.027 0.000 2.360 54 L HA 0.155 4.524 4.340 0.049 0.000 0.276 54 L C -0.627 176.422 176.870 0.298 0.000 1.121 54 L CA -0.345 54.576 54.840 0.134 0.000 0.845 54 L CB -0.297 41.826 42.059 0.107 0.000 1.143 54 L HN 0.484 nan 8.230 nan 0.000 0.452 55 Y N 4.287 124.733 120.300 0.244 0.000 2.411 55 Y HA 0.240 4.819 4.550 0.049 0.000 0.333 55 Y C 0.755 176.755 175.900 0.166 0.000 1.186 55 Y CA -0.430 57.850 58.100 0.299 0.000 1.381 55 Y CB 0.626 39.216 38.460 0.217 0.000 1.273 55 Y HN 0.816 nan 8.280 nan 0.000 0.546 56 S N 3.564 118.970 115.700 -0.490 0.000 2.593 56 S HA 0.295 4.794 4.470 0.049 0.000 0.300 56 S C 1.183 175.536 174.600 -0.411 0.000 1.267 56 S CA 0.195 58.145 58.200 -0.416 0.000 1.065 56 S CB 0.057 63.000 63.200 -0.429 0.000 0.807 56 S HN 1.837 nan 8.310 nan 0.000 0.499 57 G N 1.405 110.108 108.800 -0.161 0.000 2.225 57 G HA2 -0.253 3.737 3.960 0.049 0.000 0.254 57 G HA3 -0.253 3.737 3.960 0.049 0.000 0.254 57 G C 0.092 174.992 174.900 0.000 0.000 0.988 57 G CA -0.061 44.993 45.100 -0.078 0.000 0.625 57 G HN 1.250 nan 8.290 nan 0.000 0.527 58 V N 2.763 122.693 119.914 0.028 0.000 2.583 58 V HA 0.428 4.577 4.120 0.049 0.000 0.287 58 V C -1.149 175.035 176.094 0.151 0.000 1.051 58 V CA -1.187 61.167 62.300 0.089 0.000 1.010 58 V CB 1.137 33.013 31.823 0.089 0.000 0.988 58 V HN 0.175 nan 8.190 nan 0.000 0.478 59 P HA 0.036 nan 4.420 nan 0.000 0.267 59 P C 0.798 178.235 177.300 0.228 0.000 1.200 59 P CA 0.200 63.438 63.100 0.229 0.000 0.772 59 P CB 0.518 32.383 31.700 0.276 0.000 0.855 60 S N 1.555 117.319 115.700 0.106 0.000 2.515 60 S HA -0.109 4.390 4.470 0.049 0.000 0.231 60 S C 1.574 176.183 174.600 0.014 0.000 0.987 60 S CA 0.645 58.883 58.200 0.063 0.000 0.936 60 S CB -0.481 62.735 63.200 0.026 0.000 0.766 60 S HN 0.454 nan 8.310 nan 0.000 0.528 61 R N -0.596 119.877 120.500 -0.046 0.000 2.237 61 R HA 0.048 4.418 4.340 0.049 0.000 0.219 61 R C -0.274 175.839 176.300 -0.311 0.000 1.080 61 R CA 0.549 56.526 56.100 -0.204 0.000 0.995 61 R CB -0.487 29.628 30.300 -0.307 0.000 0.875 61 R HN 0.288 nan 8.270 nan 0.000 0.462 62 F N 2.064 121.993 119.950 -0.035 0.000 2.410 62 F HA 0.291 4.846 4.527 0.048 0.000 0.348 62 F C 0.573 176.330 175.800 -0.071 0.000 1.106 62 F CA -0.208 57.757 58.000 -0.058 0.000 1.163 62 F CB 1.524 40.518 39.000 -0.010 0.000 1.129 62 F HN 0.110 nan 8.300 nan 0.000 0.516 63 S N 1.279 117.006 115.700 0.045 0.000 2.607 63 S HA 0.951 5.451 4.470 0.049 0.000 0.273 63 S C -0.724 173.827 174.600 -0.082 0.000 1.148 63 S CA -0.794 57.393 58.200 -0.021 0.000 0.833 63 S CB 1.840 65.007 63.200 -0.056 0.000 1.130 63 S HN 0.949 nan 8.310 nan 0.000 0.470 64 G N -0.302 108.456 108.800 -0.070 0.000 2.620 64 G HA2 0.690 4.679 3.960 0.049 0.000 0.301 64 G HA3 0.690 4.679 3.960 0.049 0.000 0.301 64 G C -1.224 173.671 174.900 -0.008 0.000 1.347 64 G CA -0.536 44.536 45.100 -0.048 0.000 0.971 64 G HN 1.047 nan 8.290 nan 0.000 0.488 65 S N -0.494 115.242 115.700 0.060 0.000 2.618 65 S HA 0.960 5.459 4.470 0.049 0.000 0.277 65 S C -0.063 174.618 174.600 0.136 0.000 1.138 65 S CA 0.668 58.897 58.200 0.049 0.000 0.844 65 S CB 1.630 64.821 63.200 -0.014 0.000 1.127 65 S HN 2.600 nan 8.310 nan 0.000 0.474 66 G N 0.996 109.812 108.800 0.027 0.000 2.357 66 G HA2 0.426 4.416 3.960 0.049 0.000 0.643 66 G HA3 0.426 4.416 3.960 0.049 0.000 0.643 66 G C -0.762 173.978 174.900 -0.267 0.000 1.358 66 G CA 0.054 45.035 45.100 -0.197 0.000 0.986 66 G HN 2.066 nan 8.290 nan 0.000 0.620 67 S N -1.297 114.009 115.700 -0.657 0.000 2.595 67 S HA 0.926 5.426 4.470 0.049 0.000 0.270 67 S C 1.051 175.390 174.600 -0.436 0.000 1.145 67 S CA 0.716 58.708 58.200 -0.347 0.000 0.825 67 S CB 1.274 64.427 63.200 -0.078 0.000 1.107 67 S HN 3.056 nan 8.310 nan 0.000 0.461 68 G N 1.489 110.261 108.800 -0.048 0.000 3.879 68 G HA2 -0.322 3.667 3.960 0.049 0.000 0.318 68 G HA3 -0.322 3.667 3.960 0.049 0.000 0.318 68 G C 0.733 175.684 174.900 0.086 0.000 1.344 68 G CA 1.042 46.150 45.100 0.014 0.000 1.024 68 G HN 1.714 nan 8.290 nan 0.000 0.681 69 T N 0.279 114.799 114.554 -0.057 0.000 3.016 69 T HA 0.378 4.758 4.350 0.049 0.000 0.271 69 T C -0.507 174.200 174.700 0.013 0.000 0.968 69 T CA 0.783 62.922 62.100 0.064 0.000 0.891 69 T CB 0.561 69.453 68.868 0.040 0.000 1.149 69 T HN 0.537 nan 8.240 nan 0.000 0.524 70 D N 0.698 120.916 120.400 -0.304 0.000 2.620 70 D HA 0.501 5.170 4.640 0.049 0.000 0.252 70 D C -1.481 174.536 176.300 -0.472 0.000 1.207 70 D CA -0.463 53.414 54.000 -0.204 0.000 0.884 70 D CB 0.657 41.377 40.800 -0.133 0.000 1.262 70 D HN 0.001 nan 8.370 nan 0.000 0.552 71 F N 0.806 120.843 119.950 0.145 0.000 2.588 71 F HA 0.579 5.136 4.527 0.050 0.000 0.314 71 F C 0.558 176.547 175.800 0.315 0.000 1.069 71 F CA -0.704 57.434 58.000 0.230 0.000 0.931 71 F CB 2.439 41.603 39.000 0.273 0.000 1.260 71 F HN 0.100 nan 8.300 nan 0.000 0.465 72 T N 0.359 115.165 114.554 0.419 0.000 2.912 72 T HA 0.709 5.088 4.350 0.049 0.000 0.299 72 T C -1.684 172.900 174.700 -0.192 0.000 1.052 72 T CA -0.745 61.439 62.100 0.140 0.000 0.996 72 T CB 1.771 70.650 68.868 0.017 0.000 1.070 72 T HN 0.585 nan 8.240 nan 0.000 0.465 73 L N 2.144 122.940 121.223 -0.711 0.000 2.322 73 L HA 0.779 5.148 4.340 0.049 0.000 0.281 73 L C -0.558 176.023 176.870 -0.482 0.000 1.014 73 L CA 0.117 54.403 54.840 -0.923 0.000 0.815 73 L CB 1.936 42.987 42.059 -1.681 0.000 1.247 73 L HN 0.973 nan 8.230 nan 0.000 0.421 74 T N 6.216 120.582 114.554 -0.314 0.000 2.824 74 T HA 0.602 4.982 4.350 0.049 0.000 0.282 74 T C -0.358 174.203 174.700 -0.232 0.000 0.993 74 T CA -0.179 61.782 62.100 -0.233 0.000 0.967 74 T CB 1.043 69.811 68.868 -0.167 0.000 0.960 74 T HN 0.424 nan 8.240 nan 0.000 0.441 75 I N 2.816 123.217 120.570 -0.280 0.000 2.355 75 I HA 0.227 4.427 4.170 0.049 0.000 0.288 75 I C 1.487 177.437 176.117 -0.277 0.000 0.999 75 I CA -0.586 60.480 61.300 -0.390 0.000 1.163 75 I CB 1.739 39.459 38.000 -0.467 0.000 1.316 75 I HN 0.757 nan 8.210 nan 0.000 0.454 76 S N 2.712 118.261 115.700 -0.253 0.000 2.436 76 S HA -0.015 4.484 4.470 0.049 0.000 0.228 76 S C 0.931 175.441 174.600 -0.150 0.000 1.014 76 S CA 0.213 58.311 58.200 -0.170 0.000 0.950 76 S CB 0.162 63.279 63.200 -0.138 0.000 0.784 76 S HN 0.568 nan 8.310 nan 0.000 0.504 77 S N 0.892 116.485 115.700 -0.178 0.000 2.496 77 S HA 0.477 4.976 4.470 0.049 0.000 0.221 77 S C -0.904 173.608 174.600 -0.147 0.000 1.260 77 S CA -0.802 57.317 58.200 -0.134 0.000 1.181 77 S CB 0.278 63.416 63.200 -0.104 0.000 1.136 77 S HN 0.437 nan 8.310 nan 0.000 0.467 78 L N 4.955 126.102 121.223 -0.128 0.000 2.513 78 L HA 0.368 4.737 4.340 0.049 0.000 0.272 78 L C 0.000 176.837 176.870 -0.056 0.000 1.187 78 L CA 1.087 55.864 54.840 -0.104 0.000 0.895 78 L CB 0.486 42.503 42.059 -0.070 0.000 1.147 78 L HN 0.572 nan 8.230 nan 0.000 0.483 79 Q N 6.128 125.909 119.800 -0.032 0.000 2.248 79 Q HA 0.402 4.772 4.340 0.049 0.000 0.263 79 Q C -1.841 174.191 176.000 0.054 0.000 1.007 79 Q CA -2.039 53.767 55.803 0.004 0.000 0.877 79 Q CB 0.875 29.618 28.738 0.007 0.000 1.315 79 Q HN 0.389 nan 8.270 nan 0.000 0.454 80 P HA -0.173 nan 4.420 nan 0.000 0.219 80 P C 0.853 178.279 177.300 0.210 0.000 1.146 80 P CA 1.275 64.438 63.100 0.106 0.000 0.808 80 P CB 0.316 32.051 31.700 0.058 0.000 0.779 81 E N -0.695 119.582 120.200 0.130 0.000 2.511 81 E HA -0.114 4.266 4.350 0.049 0.000 0.196 81 E C 0.368 176.965 176.600 -0.004 0.000 1.066 81 E CA 0.759 57.197 56.400 0.063 0.000 0.871 81 E CB -0.730 28.991 29.700 0.034 0.000 0.863 81 E HN 0.223 nan 8.360 nan 0.000 0.520 82 D N 1.221 121.692 120.400 0.118 0.000 2.349 82 D HA 0.026 4.696 4.640 0.049 0.000 0.224 82 D C 0.336 176.787 176.300 0.252 0.000 1.029 82 D CA -0.084 54.040 54.000 0.207 0.000 0.879 82 D CB -0.420 40.505 40.800 0.209 0.000 0.906 82 D HN 0.317 nan 8.370 nan 0.000 0.528 83 F N 1.123 121.169 119.950 0.161 0.000 2.578 83 F HA 0.444 4.983 4.527 0.020 0.000 0.381 83 F C 0.071 175.949 175.800 0.130 0.000 1.069 83 F CA -1.020 57.074 58.000 0.156 0.000 1.231 83 F CB 0.425 39.478 39.000 0.089 0.000 1.086 83 F HN -0.090 nan 8.300 nan 0.000 0.564 84 A N 2.810 125.748 122.820 0.197 0.000 2.515 84 A HA 0.632 4.981 4.320 0.049 0.000 0.292 84 A C -0.905 176.698 177.584 0.032 0.000 1.065 84 A CA -0.958 51.045 52.037 -0.055 0.000 0.641 84 A CB 0.603 19.352 19.000 -0.419 0.000 1.306 84 A HN 0.749 nan 8.150 nan 0.000 0.441 85 T N 1.310 115.821 114.554 -0.072 0.000 2.767 85 T HA 0.602 4.982 4.350 0.049 0.000 0.288 85 T C -1.255 173.314 174.700 -0.219 0.000 0.963 85 T CA 0.398 62.457 62.100 -0.068 0.000 1.019 85 T CB 0.087 68.917 68.868 -0.063 0.000 0.923 85 T HN 0.338 nan 8.240 nan 0.000 0.468 86 Y N 1.875 122.140 120.300 -0.059 0.000 2.360 86 Y HA 0.546 5.133 4.550 0.061 0.000 0.337 86 Y C -0.443 175.471 175.900 0.024 0.000 1.039 86 Y CA -1.041 57.128 58.100 0.115 0.000 1.109 86 Y CB 1.102 39.680 38.460 0.197 0.000 1.201 86 Y HN 0.579 nan 8.280 nan 0.000 0.458 87 Y N 1.442 122.028 120.300 0.477 0.000 2.425 87 Y HA 0.512 5.081 4.550 0.031 0.000 0.344 87 Y C -0.050 176.023 175.900 0.288 0.000 0.969 87 Y CA -1.419 56.900 58.100 0.365 0.000 1.052 87 Y CB 1.429 40.058 38.460 0.281 0.000 1.215 87 Y HN 0.763 nan 8.280 nan 0.000 0.451 88 c N 1.655 120.271 118.600 0.026 0.000 2.364 88 c HA 0.786 5.386 4.570 0.049 0.000 0.356 88 c C -0.477 173.535 174.090 -0.130 0.000 1.201 88 c CA -0.604 55.382 56.329 -0.572 0.000 2.227 88 c CB 1.103 42.900 42.510 -1.188 0.000 2.387 88 c HN 0.898 nan 8.230 nan 0.000 0.546 89 Q N 1.352 120.998 119.800 -0.256 0.000 2.289 89 Q HA 0.441 4.810 4.340 0.049 0.000 0.270 89 Q C -1.281 174.513 176.000 -0.344 0.000 1.038 89 Q CA -0.138 55.469 55.803 -0.327 0.000 0.812 89 Q CB 2.089 30.523 28.738 -0.507 0.000 1.300 89 Q HN 0.938 nan 8.270 nan 0.000 0.427 90 Q N 0.801 120.410 119.800 -0.319 0.000 2.235 90 Q HA 0.469 4.838 4.340 0.049 0.000 0.250 90 Q C -0.489 175.380 176.000 -0.218 0.000 0.909 90 Q CA -0.151 55.492 55.803 -0.268 0.000 0.910 90 Q CB 1.650 30.263 28.738 -0.208 0.000 1.223 90 Q HN 0.499 nan 8.270 nan 0.000 0.432 91 S N 1.004 116.605 115.700 -0.166 0.000 3.031 91 S HA 0.226 4.725 4.470 0.049 0.000 0.253 91 S C 0.921 175.474 174.600 -0.079 0.000 0.996 91 S CA -0.447 57.678 58.200 -0.124 0.000 1.098 91 S CB 0.281 63.414 63.200 -0.112 0.000 1.042 91 S HN 0.638 nan 8.310 nan 0.000 0.593 92 R N 2.233 122.691 120.500 -0.069 0.000 2.096 92 R HA 0.188 4.558 4.340 0.049 0.000 0.235 92 R C 0.474 176.757 176.300 -0.029 0.000 1.127 92 R CA 1.742 57.822 56.100 -0.033 0.000 0.968 92 R CB -0.465 29.825 30.300 -0.015 0.000 0.861 92 R HN 0.747 nan 8.270 nan 0.000 0.440 93 I N -4.494 116.052 120.570 -0.040 0.000 2.865 93 I HA 0.411 4.611 4.170 0.049 0.000 0.302 93 I C -0.567 175.522 176.117 -0.046 0.000 1.140 93 I CA -0.897 60.383 61.300 -0.033 0.000 1.021 93 I CB 2.152 40.139 38.000 -0.022 0.000 1.233 93 I HN -0.222 nan 8.210 nan 0.000 0.427 94 T N 4.596 119.126 114.554 -0.039 0.000 2.856 94 T HA 0.577 4.956 4.350 0.049 0.000 0.292 94 T C -2.201 172.479 174.700 -0.034 0.000 0.980 94 T CA -1.088 60.986 62.100 -0.043 0.000 1.091 94 T CB 0.359 69.205 68.868 -0.037 0.000 0.936 94 T HN 0.732 nan 8.240 nan 0.000 0.503 95 P HA 0.374 nan 4.420 nan 0.000 0.279 95 P C -2.806 174.449 177.300 -0.074 0.000 1.239 95 P CA -1.680 61.391 63.100 -0.049 0.000 0.789 95 P CB 0.255 31.934 31.700 -0.035 0.000 0.933 96 P HA 0.123 nan 4.420 nan 0.000 0.275 96 P C -0.429 176.753 177.300 -0.196 0.000 1.228 96 P CA 0.189 63.185 63.100 -0.174 0.000 0.786 96 P CB 0.668 32.233 31.700 -0.225 0.000 0.927 97 T N 1.789 116.205 114.554 -0.231 0.000 2.928 97 T HA 0.538 4.918 4.350 0.049 0.000 0.296 97 T C -0.928 173.647 174.700 -0.208 0.000 1.000 97 T CA -0.608 61.401 62.100 -0.152 0.000 0.989 97 T CB -0.019 68.815 68.868 -0.057 0.000 1.005 97 T HN 0.003 nan 8.240 nan 0.000 0.442 98 F N 2.647 122.568 119.950 -0.049 0.000 2.382 98 F HA 0.594 5.160 4.527 0.065 0.000 0.331 98 F C 1.578 177.394 175.800 0.026 0.000 1.121 98 F CA 0.229 58.215 58.000 -0.022 0.000 1.183 98 F CB 0.882 39.857 39.000 -0.041 0.000 1.207 98 F HN 0.802 nan 8.300 nan 0.000 0.555 99 G N 0.867 109.838 108.800 0.285 0.000 2.599 99 G HA2 0.256 4.246 3.960 0.049 0.000 0.264 99 G HA3 0.256 4.246 3.960 0.049 0.000 0.264 99 G C 0.361 175.436 174.900 0.292 0.000 1.200 99 G CA -0.516 44.711 45.100 0.211 0.000 0.896 99 G HN 0.798 nan 8.290 nan 0.000 0.536 100 Q N -0.540 119.375 119.800 0.191 0.000 2.291 100 Q HA 0.310 4.679 4.340 0.049 0.000 0.205 100 Q C 1.117 177.195 176.000 0.131 0.000 0.970 100 Q CA 0.587 56.491 55.803 0.169 0.000 0.876 100 Q CB -0.141 28.661 28.738 0.107 0.000 0.935 100 Q HN 1.449 nan 8.270 nan 0.000 0.455 101 G N -0.569 108.229 108.800 -0.004 0.000 2.675 101 G HA2 -0.078 3.911 3.960 0.049 0.000 0.686 101 G HA3 -0.078 3.911 3.960 0.049 0.000 0.686 101 G C -0.778 174.039 174.900 -0.138 0.000 1.215 101 G CA -0.411 44.429 45.100 -0.432 0.000 0.777 101 G HN 0.117 nan 8.290 nan 0.000 0.638 102 T N 1.578 116.077 114.554 -0.093 0.000 2.840 102 T HA 0.541 4.921 4.350 0.049 0.000 0.287 102 T C 0.050 174.809 174.700 0.098 0.000 0.991 102 T CA -0.571 61.560 62.100 0.052 0.000 0.964 102 T CB 1.650 70.594 68.868 0.127 0.000 0.954 102 T HN 0.720 nan 8.240 nan 0.000 0.438 103 K N 2.962 123.419 120.400 0.095 0.000 2.258 103 K HA 0.522 4.872 4.320 0.049 0.000 0.284 103 K C -0.874 175.837 176.600 0.186 0.000 1.051 103 K CA -0.398 55.978 56.287 0.148 0.000 0.923 103 K CB 0.502 33.076 32.500 0.123 0.000 1.046 103 K HN 0.338 nan 8.250 nan 0.000 0.474 104 V N 4.838 124.914 119.914 0.270 0.000 2.398 104 V HA 0.339 4.488 4.120 0.049 0.000 0.286 104 V C 0.430 176.690 176.094 0.277 0.000 1.026 104 V CA -0.506 61.941 62.300 0.245 0.000 0.868 104 V CB 1.224 33.210 31.823 0.271 0.000 0.982 104 V HN 0.924 nan 8.190 nan 0.000 0.443 105 E N 3.875 124.206 120.200 0.219 0.000 3.446 105 E HA 0.574 4.954 4.350 0.049 0.000 0.229 105 E C -0.832 175.877 176.600 0.180 0.000 0.740 105 E CA -0.821 55.716 56.400 0.228 0.000 1.531 105 E CB 1.647 31.490 29.700 0.238 0.000 1.891 105 E HN 0.493 nan 8.360 nan 0.000 0.383 106 K N -0.217 120.175 120.400 -0.014 0.000 2.523 106 K HA 0.371 4.721 4.320 0.049 0.000 0.257 106 K C -1.625 174.808 176.600 -0.279 0.000 0.932 106 K CA -0.517 55.730 56.287 -0.066 0.000 0.812 106 K CB 1.657 34.185 32.500 0.047 0.000 1.326 106 K HN 0.474 nan 8.250 nan 0.000 0.433 107 R N -0.207 119.960 120.500 -0.556 0.000 2.781 107 R HA 0.476 4.846 4.340 0.049 0.000 0.268 107 R C -0.941 175.205 176.300 -0.257 0.000 1.047 107 R CA -1.001 54.847 56.100 -0.419 0.000 0.925 107 R CB 0.518 30.524 30.300 -0.489 0.000 1.246 107 R HN 0.397 nan 8.270 nan 0.000 0.456 108 T N -0.045 114.442 114.554 -0.112 0.000 2.856 108 T HA 0.228 4.607 4.350 0.049 0.000 0.306 108 T C 0.112 174.887 174.700 0.124 0.000 1.062 108 T CA -0.415 61.694 62.100 0.015 0.000 1.083 108 T CB 0.456 69.331 68.868 0.013 0.000 0.984 108 T HN 0.332 nan 8.240 nan 0.000 0.542 109 V N 3.028 123.047 119.914 0.176 0.000 2.740 109 V HA 0.496 4.646 4.120 0.049 0.000 0.303 109 V C 0.626 176.860 176.094 0.234 0.000 1.054 109 V CA 0.078 62.531 62.300 0.255 0.000 1.106 109 V CB 0.560 32.481 31.823 0.163 0.000 0.957 109 V HN 1.053 nan 8.190 nan 0.000 0.486 110 A N 4.221 127.238 122.820 0.329 0.000 2.402 110 A HA 0.810 5.159 4.320 0.049 0.000 0.291 110 A C -0.128 177.631 177.584 0.291 0.000 1.051 110 A CA -0.202 51.989 52.037 0.257 0.000 0.716 110 A CB 1.225 20.354 19.000 0.215 0.000 1.223 110 A HN 1.310 nan 8.150 nan 0.000 0.425 111 A N 4.219 127.155 122.820 0.194 0.000 2.425 111 A HA 0.694 5.044 4.320 0.049 0.000 0.249 111 A C -2.205 175.387 177.584 0.013 0.000 1.084 111 A CA -1.159 50.944 52.037 0.111 0.000 0.781 111 A CB -0.340 18.710 19.000 0.084 0.000 1.019 111 A HN 0.590 nan 8.150 nan 0.000 0.490 112 P HA 0.201 nan 4.420 nan 0.000 0.275 112 P C -0.523 176.723 177.300 -0.091 0.000 1.228 112 P CA -0.165 62.867 63.100 -0.112 0.000 0.786 112 P CB 0.908 32.339 31.700 -0.449 0.000 0.927 113 S N 0.981 116.671 115.700 -0.017 0.000 2.513 113 S HA 0.331 4.830 4.470 0.049 0.000 0.276 113 S C 0.187 174.652 174.600 -0.226 0.000 1.254 113 S CA -0.542 57.583 58.200 -0.125 0.000 1.053 113 S CB 0.425 63.638 63.200 0.022 0.000 0.958 113 S HN 0.211 nan 8.310 nan 0.000 0.491 114 V N 4.323 123.949 119.914 -0.479 0.000 2.459 114 V HA 0.616 4.765 4.120 0.049 0.000 0.295 114 V C -0.877 174.810 176.094 -0.678 0.000 1.029 114 V CA -0.616 61.449 62.300 -0.392 0.000 0.874 114 V CB 0.813 32.462 31.823 -0.290 0.000 0.985 114 V HN 0.775 nan 8.190 nan 0.000 0.438 115 F N 3.958 123.829 119.950 -0.131 0.000 2.588 115 F HA 0.687 5.243 4.527 0.048 0.000 0.310 115 F C -0.254 175.323 175.800 -0.372 0.000 1.082 115 F CA -0.609 57.230 58.000 -0.268 0.000 0.929 115 F CB 2.038 40.853 39.000 -0.309 0.000 1.254 115 F HN 0.323 nan 8.300 nan 0.000 0.455 116 I N 2.167 122.570 120.570 -0.279 0.000 2.689 116 I HA 0.603 4.803 4.170 0.049 0.000 0.299 116 I C -1.779 174.114 176.117 -0.374 0.000 1.059 116 I CA -0.791 60.419 61.300 -0.151 0.000 1.055 116 I CB 1.715 39.801 38.000 0.143 0.000 1.243 116 I HN 0.452 nan 8.210 nan 0.000 0.425 117 F N 6.627 126.725 119.950 0.246 0.000 2.507 117 F HA 0.535 5.091 4.527 0.049 0.000 0.328 117 F C -2.318 173.468 175.800 -0.024 0.000 1.136 117 F CA -2.269 55.773 58.000 0.070 0.000 0.930 117 F CB 1.235 40.268 39.000 0.056 0.000 1.166 117 F HN 0.223 nan 8.300 nan 0.000 0.436 118 P HA 0.179 nan 4.420 nan 0.000 0.272 118 P C -2.492 174.701 177.300 -0.178 0.000 1.240 118 P CA -1.116 61.698 63.100 -0.477 0.000 0.791 118 P CB -0.119 31.028 31.700 -0.922 0.000 0.978 119 P HA 0.017 nan 4.420 nan 0.000 0.269 119 P C -0.098 177.097 177.300 -0.175 0.000 1.209 119 P CA 0.088 63.039 63.100 -0.249 0.000 0.776 119 P CB 0.177 31.588 31.700 -0.483 0.000 0.876 120 S N 0.788 116.409 115.700 -0.133 0.000 2.593 120 S HA 0.066 4.565 4.470 0.049 0.000 0.269 120 S C 0.807 175.359 174.600 -0.079 0.000 1.334 120 S CA -0.111 58.034 58.200 -0.092 0.000 1.015 120 S CB 0.369 63.521 63.200 -0.079 0.000 0.912 120 S HN 0.293 nan 8.310 nan 0.000 0.541 121 D N 0.999 121.369 120.400 -0.049 0.000 2.144 121 D HA -0.042 4.627 4.640 0.049 0.000 0.199 121 D C 1.878 178.158 176.300 -0.033 0.000 0.984 121 D CA 1.560 55.543 54.000 -0.029 0.000 0.834 121 D CB -0.153 40.639 40.800 -0.013 0.000 0.955 121 D HN 0.803 nan 8.370 nan 0.000 0.465 122 E N 0.211 120.388 120.200 -0.038 0.000 2.058 122 E HA -0.253 4.127 4.350 0.049 0.000 0.194 122 E C 2.015 178.589 176.600 -0.044 0.000 0.997 122 E CA 0.929 57.307 56.400 -0.037 0.000 0.801 122 E CB -0.106 29.570 29.700 -0.039 0.000 0.746 122 E HN 0.323 nan 8.360 nan 0.000 0.450 123 Q N 0.298 120.061 119.800 -0.062 0.000 2.084 123 Q HA -0.193 4.176 4.340 0.049 0.000 0.202 123 Q C 2.071 178.028 176.000 -0.071 0.000 0.978 123 Q CA 0.897 56.657 55.803 -0.073 0.000 0.844 123 Q CB 0.072 28.749 28.738 -0.102 0.000 0.898 123 Q HN 0.172 nan 8.270 nan 0.000 0.426 124 L N 1.143 122.322 121.223 -0.073 0.000 2.079 124 L HA -0.194 4.176 4.340 0.049 0.000 0.210 124 L C 2.064 178.923 176.870 -0.019 0.000 1.081 124 L CA 1.789 56.599 54.840 -0.049 0.000 0.752 124 L CB -0.572 41.473 42.059 -0.023 0.000 0.896 124 L HN 0.144 nan 8.230 nan 0.000 0.433 125 K N -1.168 119.221 120.400 -0.018 0.000 2.209 125 K HA -0.068 4.281 4.320 0.049 0.000 0.204 125 K C 2.005 178.597 176.600 -0.013 0.000 1.048 125 K CA 1.212 57.493 56.287 -0.010 0.000 0.940 125 K CB -0.100 32.394 32.500 -0.010 0.000 0.729 125 K HN 0.230 nan 8.250 nan 0.000 0.451 126 S N -0.462 115.225 115.700 -0.022 0.000 2.453 126 S HA 0.003 4.502 4.470 0.049 0.000 0.231 126 S C 1.355 175.944 174.600 -0.017 0.000 1.005 126 S CA 0.904 59.091 58.200 -0.021 0.000 0.949 126 S CB 0.293 63.475 63.200 -0.030 0.000 0.774 126 S HN 0.608 nan 8.310 nan 0.000 0.510 127 G N 0.594 109.384 108.800 -0.016 0.000 2.163 127 G HA2 -0.180 3.809 3.960 0.049 0.000 0.213 127 G HA3 -0.180 3.809 3.960 0.049 0.000 0.213 127 G C 0.088 174.980 174.900 -0.013 0.000 0.991 127 G CA 0.102 45.198 45.100 -0.006 0.000 0.653 127 G HN 0.473 nan 8.290 nan 0.000 0.518 128 T N -0.009 114.523 114.554 -0.037 0.000 2.906 128 T HA 0.808 5.187 4.350 0.049 0.000 0.295 128 T C -0.361 174.270 174.700 -0.115 0.000 1.061 128 T CA 0.318 62.385 62.100 -0.056 0.000 1.000 128 T CB 2.086 70.923 68.868 -0.052 0.000 1.103 128 T HN 1.517 nan 8.240 nan 0.000 0.486 129 A N 1.623 124.348 122.820 -0.158 0.000 2.353 129 A HA 0.738 5.087 4.320 0.049 0.000 0.299 129 A C -0.419 177.005 177.584 -0.267 0.000 1.089 129 A CA -0.686 51.161 52.037 -0.318 0.000 0.736 129 A CB 1.101 19.757 19.000 -0.574 0.000 1.195 129 A HN 0.640 nan 8.150 nan 0.000 0.447 130 S N 1.076 116.627 115.700 -0.248 0.000 2.449 130 S HA 0.587 5.086 4.470 0.049 0.000 0.310 130 S C -0.282 174.211 174.600 -0.178 0.000 1.096 130 S CA -0.508 57.582 58.200 -0.184 0.000 1.095 130 S CB 1.397 64.528 63.200 -0.114 0.000 1.007 130 S HN 0.626 nan 8.310 nan 0.000 0.474 131 V N 3.644 123.447 119.914 -0.185 0.000 2.435 131 V HA 0.559 4.709 4.120 0.049 0.000 0.290 131 V C -0.301 175.847 176.094 0.091 0.000 1.030 131 V CA -0.687 61.583 62.300 -0.051 0.000 0.881 131 V CB 1.552 33.288 31.823 -0.145 0.000 0.983 131 V HN 0.654 nan 8.190 nan 0.000 0.445 132 V N 3.550 123.690 119.914 0.377 0.000 2.540 132 V HA 0.450 4.599 4.120 0.049 0.000 0.302 132 V C -0.289 176.213 176.094 0.680 0.000 1.035 132 V CA -0.505 62.098 62.300 0.505 0.000 0.873 132 V CB 1.883 33.924 31.823 0.363 0.000 0.992 132 V HN 1.045 nan 8.190 nan 0.000 0.428 133 C N 6.799 126.463 119.300 0.605 0.000 2.379 133 C HA 0.825 5.314 4.460 0.049 0.000 0.323 133 C C -0.618 174.535 174.990 0.273 0.000 1.262 133 C CA -0.590 58.607 59.018 0.298 0.000 1.581 133 C CB 0.488 28.186 27.740 -0.070 0.000 2.221 133 C HN 0.857 nan 8.230 nan 0.000 0.497 134 L N 6.768 128.154 121.223 0.271 0.000 2.313 134 L HA 0.774 5.143 4.340 0.049 0.000 0.283 134 L C -1.287 175.715 176.870 0.220 0.000 1.013 134 L CA -0.144 54.880 54.840 0.308 0.000 0.816 134 L CB 1.334 43.672 42.059 0.465 0.000 1.236 134 L HN 0.606 nan 8.230 nan 0.000 0.419 135 L N 5.229 126.549 121.223 0.162 0.000 2.298 135 L HA 0.541 4.911 4.340 0.049 0.000 0.284 135 L C -0.377 176.670 176.870 0.295 0.000 1.013 135 L CA -0.091 54.795 54.840 0.076 0.000 0.824 135 L CB 1.142 43.072 42.059 -0.214 0.000 1.221 135 L HN 0.608 nan 8.230 nan 0.000 0.418 136 N N 2.996 121.882 118.700 0.309 0.000 2.372 136 N HA 0.395 5.164 4.740 0.049 0.000 0.291 136 N C -0.799 174.905 175.510 0.323 0.000 1.024 136 N CA -0.321 52.929 53.050 0.334 0.000 0.873 136 N CB 0.893 39.582 38.487 0.337 0.000 1.206 136 N HN 0.404 nan 8.380 nan 0.000 0.486 137 N N 1.655 120.505 118.700 0.250 0.000 2.648 137 N HA -0.214 4.556 4.740 0.049 0.000 0.265 137 N C -1.384 174.240 175.510 0.191 0.000 1.100 137 N CA 0.878 54.009 53.050 0.136 0.000 0.715 137 N CB -1.552 36.999 38.487 0.108 0.000 0.881 137 N HN 0.490 nan 8.380 nan 0.000 0.548 138 F N -1.368 118.627 119.950 0.074 0.000 2.620 138 F HA 0.844 5.402 4.527 0.052 0.000 0.320 138 F C -0.705 175.248 175.800 0.255 0.000 1.069 138 F CA -1.378 56.655 58.000 0.055 0.000 0.953 138 F CB 1.469 40.342 39.000 -0.212 0.000 1.322 138 F HN 0.028 nan 8.300 nan 0.000 0.479 139 Y N 2.042 122.539 120.300 0.329 0.000 2.519 139 Y HA 0.551 5.128 4.550 0.045 0.000 0.336 139 Y C -2.948 173.232 175.900 0.466 0.000 1.089 139 Y CA -2.259 56.041 58.100 0.334 0.000 1.025 139 Y CB 2.545 41.104 38.460 0.166 0.000 1.318 139 Y HN 0.543 nan 8.280 nan 0.000 0.452 140 P HA 0.155 nan 4.420 nan 0.000 0.275 140 P C 0.056 177.228 177.300 -0.214 0.000 1.266 140 P CA -0.065 62.450 63.100 -0.975 0.000 0.793 140 P CB 1.060 32.374 31.700 -0.643 0.000 1.074 141 R N -0.013 120.208 120.500 -0.464 0.000 2.148 141 R HA -0.105 4.265 4.340 0.049 0.000 0.227 141 R C 0.159 176.462 176.300 0.005 0.000 1.103 141 R CA 1.035 56.855 56.100 -0.466 0.000 0.983 141 R CB -0.333 29.378 30.300 -0.982 0.000 0.874 141 R HN 0.439 nan 8.270 nan 0.000 0.451 142 E N 0.467 120.643 120.200 -0.039 0.000 2.415 142 E HA 0.196 4.575 4.350 0.049 0.000 0.260 142 E C -1.100 175.562 176.600 0.104 0.000 1.016 142 E CA 0.613 57.011 56.400 -0.003 0.000 0.924 142 E CB 1.370 31.029 29.700 -0.068 0.000 0.961 142 E HN 0.402 nan 8.360 nan 0.000 0.459 143 A N 3.526 126.380 122.820 0.057 0.000 2.517 143 A HA 0.576 4.925 4.320 0.049 0.000 0.297 143 A C -1.169 176.388 177.584 -0.045 0.000 1.050 143 A CA -0.974 51.068 52.037 0.009 0.000 0.694 143 A CB 1.244 20.147 19.000 -0.162 0.000 1.277 143 A HN 0.259 nan 8.150 nan 0.000 0.400 144 K N 1.232 121.595 120.400 -0.062 0.000 2.316 144 K HA 0.577 4.926 4.320 0.049 0.000 0.267 144 K C -1.007 175.528 176.600 -0.108 0.000 1.025 144 K CA -0.328 55.918 56.287 -0.068 0.000 0.896 144 K CB 1.297 33.764 32.500 -0.055 0.000 1.124 144 K HN 0.421 nan 8.250 nan 0.000 0.451 145 V N 4.768 124.614 119.914 -0.113 0.000 2.334 145 V HA 0.363 4.512 4.120 0.049 0.000 0.281 145 V C -0.316 175.672 176.094 -0.178 0.000 1.016 145 V CA -0.811 61.378 62.300 -0.184 0.000 0.832 145 V CB 1.222 32.935 31.823 -0.183 0.000 0.999 145 V HN 0.588 nan 8.190 nan 0.000 0.439 146 Q N 3.355 123.023 119.800 -0.220 0.000 2.333 146 Q HA 0.441 4.810 4.340 0.049 0.000 0.267 146 Q C -1.404 174.469 176.000 -0.213 0.000 1.012 146 Q CA -0.492 55.230 55.803 -0.135 0.000 0.824 146 Q CB 2.606 31.297 28.738 -0.078 0.000 1.290 146 Q HN 0.710 nan 8.270 nan 0.000 0.449 147 W N 2.235 123.529 121.300 -0.008 0.000 2.365 147 W HA 0.375 5.062 4.660 0.045 0.000 0.316 147 W C -0.000 176.495 176.519 -0.039 0.000 1.164 147 W CA -0.346 56.996 57.345 -0.005 0.000 1.204 147 W CB 1.070 30.546 29.460 0.026 0.000 1.213 147 W HN 0.213 nan 8.180 nan 0.000 0.539 148 K N 2.520 123.037 120.400 0.195 0.000 2.471 148 K HA 0.573 4.922 4.320 0.049 0.000 0.252 148 K C -1.421 175.154 176.600 -0.040 0.000 0.938 148 K CA -0.971 55.339 56.287 0.038 0.000 0.796 148 K CB 2.414 34.898 32.500 -0.027 0.000 1.161 148 K HN 0.133 nan 8.250 nan 0.000 0.425 149 V N 3.145 122.957 119.914 -0.169 0.000 2.378 149 V HA 0.108 4.258 4.120 0.049 0.000 0.288 149 V C -0.319 175.541 176.094 -0.390 0.000 1.016 149 V CA -0.666 61.376 62.300 -0.430 0.000 0.840 149 V CB 1.347 32.849 31.823 -0.535 0.000 0.994 149 V HN 0.861 nan 8.190 nan 0.000 0.431 150 D N 4.144 124.327 120.400 -0.361 0.000 2.686 150 D HA -0.233 4.437 4.640 0.049 0.000 0.235 150 D C 0.823 177.041 176.300 -0.138 0.000 1.160 150 D CA 1.362 55.245 54.000 -0.196 0.000 0.645 150 D CB -0.896 39.840 40.800 -0.106 0.000 1.039 150 D HN 1.000 nan 8.370 nan 0.000 0.423 151 N N -2.665 115.954 118.700 -0.134 0.000 2.778 151 N HA -0.250 4.519 4.740 0.049 0.000 0.249 151 N C -0.129 175.335 175.510 -0.077 0.000 1.069 151 N CA 1.185 54.181 53.050 -0.090 0.000 0.831 151 N CB -0.647 37.798 38.487 -0.069 0.000 1.142 151 N HN 0.536 nan 8.380 nan 0.000 0.573 152 A N 0.452 123.214 122.820 -0.097 0.000 2.260 152 A HA 0.613 4.963 4.320 0.049 0.000 0.314 152 A C 0.296 177.846 177.584 -0.057 0.000 1.257 152 A CA -0.490 51.501 52.037 -0.075 0.000 0.871 152 A CB 0.643 19.589 19.000 -0.090 0.000 1.166 152 A HN 0.249 nan 8.150 nan 0.000 0.522 153 L N 2.777 123.983 121.223 -0.028 0.000 2.540 153 L HA 0.023 4.392 4.340 0.049 0.000 0.276 153 L C 0.410 177.288 176.870 0.013 0.000 1.212 153 L CA 0.085 54.925 54.840 0.001 0.000 0.893 153 L CB 0.396 42.455 42.059 -0.000 0.000 1.138 153 L HN 0.660 nan 8.230 nan 0.000 0.491 154 Q N 1.926 121.761 119.800 0.057 0.000 2.230 154 Q HA 0.241 4.610 4.340 0.049 0.000 0.248 154 Q C 0.317 176.356 176.000 0.065 0.000 0.915 154 Q CA -0.131 55.707 55.803 0.059 0.000 0.900 154 Q CB 2.042 30.842 28.738 0.102 0.000 1.229 154 Q HN 0.728 nan 8.270 nan 0.000 0.439 155 S N 0.676 116.401 115.700 0.041 0.000 2.696 155 S HA 0.285 4.784 4.470 0.049 0.000 0.172 155 S C 0.661 175.286 174.600 0.041 0.000 0.767 155 S CA 0.588 58.810 58.200 0.036 0.000 0.856 155 S CB 0.002 63.214 63.200 0.020 0.000 0.782 155 S HN 0.732 nan 8.310 nan 0.000 0.582 156 G N 2.136 110.953 108.800 0.028 0.000 4.873 156 G HA2 0.363 4.352 3.960 0.049 0.000 0.314 156 G HA3 0.363 4.352 3.960 0.049 0.000 0.314 156 G C -0.174 174.736 174.900 0.016 0.000 1.426 156 G CA -0.450 44.666 45.100 0.026 0.000 1.136 156 G HN 0.755 nan 8.290 nan 0.000 0.589 157 N N -0.989 117.718 118.700 0.011 0.000 2.301 157 N HA 0.133 4.902 4.740 0.049 0.000 0.247 157 N C -0.030 175.448 175.510 -0.052 0.000 1.347 157 N CA -0.464 52.574 53.050 -0.021 0.000 0.844 157 N CB 0.959 39.425 38.487 -0.034 0.000 1.332 157 N HN 0.184 nan 8.380 nan 0.000 0.494 158 S N -0.138 115.565 115.700 0.005 0.000 2.569 158 S HA 0.465 4.964 4.470 0.049 0.000 0.280 158 S C -1.235 173.416 174.600 0.083 0.000 1.111 158 S CA -0.643 57.578 58.200 0.035 0.000 0.887 158 S CB 2.630 65.919 63.200 0.148 0.000 1.095 158 S HN 0.184 nan 8.310 nan 0.000 0.476 159 Q N 0.592 120.450 119.800 0.098 0.000 2.347 159 Q HA 0.458 4.828 4.340 0.049 0.000 0.271 159 Q C -1.223 174.851 176.000 0.124 0.000 1.064 159 Q CA -0.588 55.270 55.803 0.091 0.000 0.800 159 Q CB 2.713 31.487 28.738 0.059 0.000 1.304 159 Q HN 0.744 nan 8.270 nan 0.000 0.438 160 E N 0.706 120.972 120.200 0.111 0.000 2.212 160 E HA 0.587 4.967 4.350 0.049 0.000 0.270 160 E C -1.058 175.600 176.600 0.095 0.000 0.956 160 E CA -0.551 55.919 56.400 0.116 0.000 0.825 160 E CB 2.231 31.993 29.700 0.103 0.000 1.167 160 E HN 0.266 nan 8.360 nan 0.000 0.400 161 S N 0.943 116.706 115.700 0.105 0.000 2.541 161 S HA 0.537 5.036 4.470 0.049 0.000 0.280 161 S C -1.354 173.311 174.600 0.109 0.000 1.112 161 S CA -0.629 57.627 58.200 0.093 0.000 0.925 161 S CB 1.313 64.564 63.200 0.084 0.000 1.067 161 S HN 0.246 nan 8.310 nan 0.000 0.479 162 V N 3.321 123.295 119.914 0.100 0.000 2.735 162 V HA 0.575 4.724 4.120 0.049 0.000 0.310 162 V C 0.504 176.668 176.094 0.117 0.000 1.061 162 V CA -0.895 61.476 62.300 0.118 0.000 0.913 162 V CB 1.861 33.735 31.823 0.085 0.000 1.005 162 V HN 1.012 nan 8.190 nan 0.000 0.428 163 T N 0.443 115.072 114.554 0.126 0.000 2.828 163 T HA 0.418 4.798 4.350 0.049 0.000 0.290 163 T C 0.100 174.867 174.700 0.111 0.000 1.019 163 T CA -0.624 61.534 62.100 0.096 0.000 1.031 163 T CB 0.813 69.717 68.868 0.059 0.000 1.001 163 T HN 0.917 nan 8.240 nan 0.000 0.531 164 E N 0.773 121.013 120.200 0.066 0.000 2.408 164 E HA 0.071 4.451 4.350 0.049 0.000 0.259 164 E C -0.058 176.373 176.600 -0.281 0.000 1.110 164 E CA -0.822 55.583 56.400 0.008 0.000 0.929 164 E CB 0.495 30.287 29.700 0.154 0.000 0.971 164 E HN 0.709 nan 8.360 nan 0.000 0.438 165 Q N 1.216 120.578 119.800 -0.730 0.000 2.286 165 Q HA -0.085 4.284 4.340 0.049 0.000 0.290 165 Q C -0.727 174.795 176.000 -0.796 0.000 1.049 165 Q CA 0.210 55.325 55.803 -1.146 0.000 0.923 165 Q CB 0.492 28.386 28.738 -1.407 0.000 1.183 165 Q HN 0.531 nan 8.270 nan 0.000 0.383 166 D N 1.086 121.196 120.400 -0.484 0.000 2.488 166 D HA -0.058 4.612 4.640 0.049 0.000 0.238 166 D C 0.718 176.962 176.300 -0.094 0.000 1.138 166 D CA 0.630 54.508 54.000 -0.204 0.000 0.873 166 D CB 0.834 41.541 40.800 -0.154 0.000 1.183 166 D HN 0.586 nan 8.370 nan 0.000 0.458 167 S N 3.376 119.132 115.700 0.093 0.000 2.481 167 S HA -0.178 4.321 4.470 0.049 0.000 0.231 167 S C 1.522 176.180 174.600 0.096 0.000 0.996 167 S CA 0.718 59.047 58.200 0.215 0.000 0.942 167 S CB -0.183 63.135 63.200 0.196 0.000 0.768 167 S HN 0.690 nan 8.310 nan 0.000 0.520 168 K N 1.619 122.037 120.400 0.029 0.000 2.344 168 K HA 0.047 4.396 4.320 0.049 0.000 0.200 168 K C 0.717 177.304 176.600 -0.022 0.000 1.132 168 K CA 1.139 57.431 56.287 0.009 0.000 0.935 168 K CB -0.094 32.411 32.500 0.008 0.000 1.089 168 K HN 0.414 nan 8.250 nan 0.000 0.496 169 D N 0.040 120.411 120.400 -0.049 0.000 2.433 169 D HA 0.110 4.780 4.640 0.049 0.000 0.211 169 D C -0.320 175.904 176.300 -0.128 0.000 1.114 169 D CA 0.027 53.986 54.000 -0.070 0.000 0.837 169 D CB 0.658 41.431 40.800 -0.046 0.000 0.984 169 D HN 0.119 nan 8.370 nan 0.000 0.505 170 S N -0.620 114.976 115.700 -0.173 0.000 3.561 170 S HA -0.170 4.330 4.470 0.049 0.000 0.318 170 S C 0.502 174.899 174.600 -0.338 0.000 1.181 170 S CA 1.029 59.061 58.200 -0.281 0.000 0.916 170 S CB -2.587 60.462 63.200 -0.252 0.000 0.966 170 S HN 0.842 nan 8.310 nan 0.000 0.550 171 T N -1.355 113.018 114.554 -0.301 0.000 2.936 171 T HA 0.766 5.145 4.350 0.049 0.000 0.282 171 T C -0.269 174.112 174.700 -0.532 0.000 1.003 171 T CA -0.647 61.294 62.100 -0.265 0.000 1.005 171 T CB 1.059 69.863 68.868 -0.106 0.000 1.097 171 T HN 0.175 nan 8.240 nan 0.000 0.532 172 Y N -0.674 119.371 120.300 -0.424 0.000 2.587 172 Y HA 0.661 5.232 4.550 0.036 0.000 0.337 172 Y C 0.567 176.161 175.900 -0.510 0.000 1.065 172 Y CA -0.874 56.906 58.100 -0.533 0.000 1.126 172 Y CB 2.459 40.456 38.460 -0.771 0.000 1.279 172 Y HN 0.749 nan 8.280 nan 0.000 0.489 173 S N 1.526 117.215 115.700 -0.019 0.000 2.599 173 S HA 0.741 5.240 4.470 0.049 0.000 0.294 173 S C -1.716 173.057 174.600 0.288 0.000 1.094 173 S CA -0.799 57.521 58.200 0.200 0.000 0.931 173 S CB 1.956 65.256 63.200 0.166 0.000 1.093 173 S HN 0.560 nan 8.310 nan 0.000 0.488 174 L N 2.079 123.539 121.223 0.395 0.000 2.455 174 L HA 0.750 5.119 4.340 0.049 0.000 0.264 174 L C -0.943 176.057 176.870 0.216 0.000 0.968 174 L CA -0.239 54.777 54.840 0.294 0.000 0.827 174 L CB 2.001 44.266 42.059 0.344 0.000 1.317 174 L HN 0.801 nan 8.230 nan 0.000 0.407 175 S N 2.037 117.845 115.700 0.181 0.000 2.500 175 S HA 0.729 5.228 4.470 0.049 0.000 0.301 175 S C -0.771 173.944 174.600 0.190 0.000 1.092 175 S CA -0.601 57.712 58.200 0.189 0.000 1.030 175 S CB 1.848 65.150 63.200 0.171 0.000 1.031 175 S HN 0.620 nan 8.310 nan 0.000 0.483 176 S N 1.654 117.503 115.700 0.248 0.000 2.502 176 S HA 0.700 5.199 4.470 0.049 0.000 0.304 176 S C -0.965 173.920 174.600 0.474 0.000 1.097 176 S CA -0.431 57.973 58.200 0.340 0.000 1.045 176 S CB 1.108 64.516 63.200 0.347 0.000 1.019 176 S HN 0.822 nan 8.310 nan 0.000 0.481 177 T N 5.058 119.802 114.554 0.316 0.000 2.809 177 T HA 0.432 4.811 4.350 0.049 0.000 0.284 177 T C -0.877 173.790 174.700 -0.056 0.000 0.992 177 T CA -0.402 61.789 62.100 0.151 0.000 0.957 177 T CB 1.019 69.933 68.868 0.078 0.000 0.942 177 T HN 0.539 nan 8.240 nan 0.000 0.439 178 L N 3.684 124.661 121.223 -0.410 0.000 2.275 178 L HA 0.664 5.033 4.340 0.049 0.000 0.288 178 L C 0.075 176.744 176.870 -0.335 0.000 1.046 178 L CA 0.163 54.625 54.840 -0.630 0.000 0.805 178 L CB 1.404 42.623 42.059 -1.400 0.000 1.193 178 L HN 0.603 nan 8.230 nan 0.000 0.426 179 T N 6.384 120.816 114.554 -0.203 0.000 2.786 179 T HA 0.678 5.057 4.350 0.049 0.000 0.283 179 T C -0.734 173.916 174.700 -0.083 0.000 0.992 179 T CA -0.423 61.600 62.100 -0.128 0.000 0.954 179 T CB 0.205 69.024 68.868 -0.082 0.000 0.934 179 T HN 0.536 nan 8.240 nan 0.000 0.440 180 L N 3.346 124.533 121.223 -0.059 0.000 2.350 180 L HA 0.605 4.975 4.340 0.049 0.000 0.260 180 L C 0.622 177.503 176.870 0.018 0.000 1.015 180 L CA -1.325 53.523 54.840 0.014 0.000 0.821 180 L CB 2.373 44.494 42.059 0.103 0.000 1.370 180 L HN 0.724 nan 8.230 nan 0.000 0.416 181 S N -0.180 115.549 115.700 0.049 0.000 2.579 181 S HA 0.052 4.551 4.470 0.049 0.000 0.275 181 S C 0.841 175.494 174.600 0.089 0.000 1.345 181 S CA -0.329 57.900 58.200 0.048 0.000 1.031 181 S CB 1.112 64.342 63.200 0.050 0.000 0.892 181 S HN 0.795 nan 8.310 nan 0.000 0.529 182 K N 1.311 121.752 120.400 0.069 0.000 2.097 182 K HA -0.141 4.208 4.320 0.049 0.000 0.206 182 K C 2.180 178.868 176.600 0.146 0.000 1.049 182 K CA 1.292 57.647 56.287 0.113 0.000 0.933 182 K CB -0.840 31.699 32.500 0.064 0.000 0.717 182 K HN 0.789 nan 8.250 nan 0.000 0.442 183 A N 1.719 124.596 122.820 0.095 0.000 1.858 183 A HA -0.204 4.145 4.320 0.049 0.000 0.216 183 A C 1.709 179.345 177.584 0.087 0.000 1.190 183 A CA 2.066 54.147 52.037 0.073 0.000 0.617 183 A CB -0.639 18.389 19.000 0.047 0.000 0.827 183 A HN 0.387 nan 8.150 nan 0.000 0.443 184 D N -1.752 118.724 120.400 0.125 0.000 2.097 184 D HA -0.150 4.520 4.640 0.049 0.000 0.195 184 D C 1.716 178.191 176.300 0.292 0.000 0.989 184 D CA 1.567 55.677 54.000 0.183 0.000 0.827 184 D CB -0.570 40.346 40.800 0.193 0.000 0.966 184 D HN 0.560 nan 8.370 nan 0.000 0.456 185 Y N 1.670 122.076 120.300 0.176 0.000 2.151 185 Y HA -0.206 4.374 4.550 0.050 0.000 0.284 185 Y C 1.771 177.809 175.900 0.230 0.000 1.166 185 Y CA 1.686 59.918 58.100 0.221 0.000 1.163 185 Y CB -0.121 38.370 38.460 0.052 0.000 0.974 185 Y HN -0.021 nan 8.280 nan 0.000 0.511 186 E N -0.498 119.739 120.200 0.061 0.000 2.502 186 E HA -0.053 4.326 4.350 0.049 0.000 0.194 186 E C 1.478 178.014 176.600 -0.107 0.000 1.062 186 E CA 0.136 56.501 56.400 -0.059 0.000 0.867 186 E CB 0.074 29.797 29.700 0.038 0.000 0.888 186 E HN 0.454 nan 8.360 nan 0.000 0.510 187 K N -0.540 119.755 120.400 -0.175 0.000 2.426 187 K HA 0.077 4.426 4.320 0.049 0.000 0.193 187 K C -0.242 175.977 176.600 -0.635 0.000 1.028 187 K CA 0.349 56.392 56.287 -0.406 0.000 1.047 187 K CB 0.346 32.536 32.500 -0.517 0.000 0.821 187 K HN 0.149 nan 8.250 nan 0.000 0.513 188 H N -1.435 117.597 119.070 -0.063 0.000 2.747 188 H HA 0.219 4.804 4.556 0.049 0.000 0.371 188 H C 0.361 175.615 175.328 -0.123 0.000 1.161 188 H CA -0.780 55.188 56.048 -0.132 0.000 1.167 188 H CB 2.278 31.895 29.762 -0.243 0.000 1.732 188 H HN -0.239 nan 8.280 nan 0.000 0.544 189 K N 0.736 121.115 120.400 -0.035 0.000 2.161 189 K HA 0.214 4.563 4.320 0.049 0.000 0.205 189 K C -0.323 176.233 176.600 -0.073 0.000 1.035 189 K CA 0.349 56.623 56.287 -0.022 0.000 0.970 189 K CB 0.647 33.134 32.500 -0.022 0.000 0.866 189 K HN 0.310 nan 8.250 nan 0.000 0.461 190 V N 2.536 122.312 119.914 -0.230 0.000 2.406 190 V HA 0.226 4.375 4.120 0.049 0.000 0.272 190 V C -1.074 174.686 176.094 -0.557 0.000 1.043 190 V CA -0.528 61.610 62.300 -0.270 0.000 0.915 190 V CB 0.623 32.337 31.823 -0.181 0.000 0.988 190 V HN 0.135 nan 8.190 nan 0.000 0.466 191 Y N 2.975 123.012 120.300 -0.438 0.000 2.328 191 Y HA 0.743 5.322 4.550 0.049 0.000 0.336 191 Y C 0.313 176.075 175.900 -0.230 0.000 0.960 191 Y CA -0.435 57.441 58.100 -0.375 0.000 1.134 191 Y CB 2.029 40.090 38.460 -0.664 0.000 1.166 191 Y HN 0.740 nan 8.280 nan 0.000 0.464 192 A N 2.056 124.935 122.820 0.098 0.000 2.486 192 A HA 0.746 5.096 4.320 0.049 0.000 0.300 192 A C -1.103 176.457 177.584 -0.041 0.000 1.048 192 A CA -0.794 51.256 52.037 0.023 0.000 0.696 192 A CB 0.482 19.449 19.000 -0.054 0.000 1.278 192 A HN 0.933 nan 8.150 nan 0.000 0.405 193 C N 0.869 120.002 119.300 -0.278 0.000 2.345 193 C HA 0.834 5.323 4.460 0.049 0.000 0.323 193 C C -0.288 174.487 174.990 -0.359 0.000 1.276 193 C CA -0.659 57.995 59.018 -0.607 0.000 1.543 193 C CB 0.417 27.521 27.740 -1.061 0.000 2.211 193 C HN 0.949 nan 8.230 nan 0.000 0.493 194 E N 2.418 122.432 120.200 -0.309 0.000 2.151 194 E HA 0.614 4.994 4.350 0.049 0.000 0.275 194 E C -1.247 175.226 176.600 -0.213 0.000 0.936 194 E CA -0.411 55.863 56.400 -0.211 0.000 0.777 194 E CB 1.670 31.281 29.700 -0.148 0.000 1.108 194 E HN 0.730 nan 8.360 nan 0.000 0.401 195 V N 4.010 123.811 119.914 -0.189 0.000 2.448 195 V HA 0.319 4.468 4.120 0.049 0.000 0.295 195 V C -0.239 175.779 176.094 -0.126 0.000 1.025 195 V CA -0.622 61.568 62.300 -0.184 0.000 0.859 195 V CB 1.840 33.529 31.823 -0.224 0.000 0.988 195 V HN 0.713 nan 8.190 nan 0.000 0.431 196 T N 4.323 118.817 114.554 -0.101 0.000 2.779 196 T HA 0.640 5.019 4.350 0.049 0.000 0.280 196 T C -0.913 173.782 174.700 -0.009 0.000 0.987 196 T CA -0.348 61.717 62.100 -0.058 0.000 0.966 196 T CB 0.801 69.633 68.868 -0.060 0.000 0.933 196 T HN 0.857 nan 8.240 nan 0.000 0.442 197 H N 0.736 119.737 119.070 -0.115 0.000 3.046 197 H HA 0.286 4.871 4.556 0.048 0.000 0.363 197 H C 0.743 176.037 175.328 -0.056 0.000 1.203 197 H CA -0.587 55.398 56.048 -0.105 0.000 1.169 197 H CB 1.769 31.437 29.762 -0.156 0.000 1.851 197 H HN 0.531 nan 8.280 nan 0.000 0.546 198 Q N 2.312 121.753 119.800 -0.598 0.000 2.234 198 Q HA -0.089 4.281 4.340 0.049 0.000 0.206 198 Q C 1.372 177.292 176.000 -0.134 0.000 0.980 198 Q CA 1.899 57.505 55.803 -0.328 0.000 0.869 198 Q CB -0.238 28.288 28.738 -0.354 0.000 0.912 198 Q HN 0.900 nan 8.270 nan 0.000 0.436 199 G N 0.062 108.862 108.800 0.000 0.000 2.650 199 G HA2 0.056 4.045 3.960 0.049 0.000 0.214 199 G HA3 0.056 4.045 3.960 0.049 0.000 0.214 199 G C 0.320 175.291 174.900 0.117 0.000 1.136 199 G CA -0.098 45.109 45.100 0.178 0.000 0.789 199 G HN 0.182 nan 8.290 nan 0.000 0.536 200 L N 1.494 122.770 121.223 0.089 0.000 2.282 200 L HA 0.233 4.602 4.340 0.049 0.000 0.288 200 L C 1.814 178.686 176.870 0.003 0.000 1.033 200 L CA -0.478 54.382 54.840 0.033 0.000 0.807 200 L CB 1.956 44.025 42.059 0.017 0.000 1.209 200 L HN 0.181 nan 8.230 nan 0.000 0.423 201 S N 1.021 116.719 115.700 -0.003 0.000 2.382 201 S HA -0.071 4.429 4.470 0.049 0.000 0.228 201 S C 0.767 175.355 174.600 -0.019 0.000 1.027 201 S CA 0.750 58.943 58.200 -0.011 0.000 0.991 201 S CB -0.150 63.044 63.200 -0.009 0.000 0.823 201 S HN 0.710 nan 8.310 nan 0.000 0.469 202 S N 0.558 116.244 115.700 -0.024 0.000 2.627 202 S HA 0.735 5.235 4.470 0.049 0.000 0.283 202 S C -3.446 171.129 174.600 -0.041 0.000 1.127 202 S CA -1.816 56.365 58.200 -0.032 0.000 0.863 202 S CB 1.071 64.252 63.200 -0.032 0.000 1.121 202 S HN 0.080 nan 8.310 nan 0.000 0.479 203 P HA 0.294 nan 4.420 nan 0.000 0.268 203 P C -1.040 176.214 177.300 -0.075 0.000 1.205 203 P CA -0.371 62.690 63.100 -0.064 0.000 0.771 203 P CB 0.381 32.040 31.700 -0.068 0.000 0.858 204 V N 3.865 123.722 119.914 -0.095 0.000 2.427 204 V HA 0.311 4.461 4.120 0.049 0.000 0.286 204 V C 0.337 176.354 176.094 -0.128 0.000 1.034 204 V CA 0.053 62.288 62.300 -0.109 0.000 0.893 204 V CB 1.508 33.256 31.823 -0.126 0.000 0.982 204 V HN 0.531 nan 8.190 nan 0.000 0.452 205 T N 5.785 120.270 114.554 -0.115 0.000 2.792 205 T HA 0.479 4.858 4.350 0.049 0.000 0.280 205 T C -0.478 174.156 174.700 -0.111 0.000 0.990 205 T CA -0.802 61.226 62.100 -0.120 0.000 0.960 205 T CB 1.044 69.855 68.868 -0.095 0.000 0.939 205 T HN 0.409 nan 8.240 nan 0.000 0.439 206 K N 2.584 122.911 120.400 -0.122 0.000 2.292 206 K HA 0.733 5.082 4.320 0.049 0.000 0.257 206 K C -0.321 176.262 176.600 -0.028 0.000 0.940 206 K CA -0.678 55.559 56.287 -0.083 0.000 0.811 206 K CB 1.982 34.413 32.500 -0.115 0.000 1.120 206 K HN 0.798 nan 8.250 nan 0.000 0.428 207 S N 1.232 116.948 115.700 0.026 0.000 2.651 207 S HA 0.824 5.323 4.470 0.049 0.000 0.279 207 S C -0.780 173.928 174.600 0.180 0.000 1.148 207 S CA -0.939 57.292 58.200 0.053 0.000 0.837 207 S CB 1.194 64.380 63.200 -0.023 0.000 1.138 207 S HN 0.473 nan 8.310 nan 0.000 0.478 208 F N -0.848 119.186 119.950 0.139 0.000 2.613 208 F HA 0.729 5.284 4.527 0.048 0.000 0.314 208 F C -1.169 174.731 175.800 0.166 0.000 1.075 208 F CA -1.174 56.906 58.000 0.134 0.000 0.945 208 F CB 1.093 40.178 39.000 0.142 0.000 1.310 208 F HN 0.629 nan 8.300 nan 0.000 0.467 209 N N 1.683 120.569 118.700 0.310 0.000 2.444 209 N HA 0.289 5.059 4.740 0.049 0.000 0.262 209 N C -0.957 174.770 175.510 0.362 0.000 0.974 209 N CA -1.001 52.174 53.050 0.208 0.000 0.933 209 N CB 1.497 40.057 38.487 0.122 0.000 1.137 209 N HN 0.537 nan 8.380 nan 0.000 0.498 210 R N 1.758 122.475 120.500 0.363 0.000 2.638 210 R HA 0.026 4.395 4.340 0.049 0.000 0.268 210 R C 0.681 177.091 176.300 0.184 0.000 1.006 210 R CA 1.139 57.438 56.100 0.332 0.000 1.088 210 R CB 0.010 30.397 30.300 0.144 0.000 0.950 210 R HN 0.910 nan 8.270 nan 0.000 0.419 211 G N 3.395 112.293 108.800 0.163 0.000 2.171 211 G HA2 -0.313 3.677 3.960 0.049 0.000 0.238 211 G HA3 -0.313 3.677 3.960 0.049 0.000 0.238 211 G C -0.178 174.780 174.900 0.097 0.000 1.039 211 G CA 0.366 45.529 45.100 0.104 0.000 0.759 211 G HN 0.991 nan 8.290 nan 0.000 0.501 212 E N -2.235 118.034 120.200 0.115 0.000 2.131 212 E HA -0.261 4.118 4.350 0.049 0.000 0.166 212 E C 0.703 177.355 176.600 0.086 0.000 1.514 212 E CA 0.584 57.043 56.400 0.097 0.000 0.646 212 E CB -2.332 27.406 29.700 0.064 0.000 1.051 212 E HN 1.619 nan 8.360 nan 0.000 0.315 213 C N 0.000 119.362 119.300 0.103 0.000 2.653 213 C HA 0.000 4.489 4.460 0.049 0.000 0.325 213 C CA 0.000 59.065 59.018 0.077 0.000 1.963 213 C CB 0.000 27.785 27.740 0.076 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568