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 1e69_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRLKKLYLKG FKSFGRPSLI GFSDRVTAIV GPNGSGKSNI IDAIKWVFGE DATA SEQUENCE XXXXXXXXXX KFDMIFAGSE NLPPAGSAYV ELVFEENGEE ITVARELKRT DATA SEQUENCE GENTYYLNGS PVRLKDIRDR FAGTGLGVDF YSIVGQGQID RIVNAXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXYQRVNESF NRFISLLFFG GEGRLXXXXX DATA SEQUENCE XXXXXXXXXE ISIRKPGRRD QKLSLLSGGE KALVGLALLF ALMEIKPSPF DATA SEQUENCE YVLDEVDSPL DDYNAERFKR LLKENSKHTQ FIVITHNKIV MEAADLLHGV DATA SEQUENCE TMVNGVSAIV PVEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.441 176.300 0.235 0.000 1.140 1 M CA 0.000 55.395 55.300 0.158 0.000 0.988 1 M CB 0.000 32.678 32.600 0.130 0.000 1.302 2 R N 2.770 123.437 120.500 0.278 0.000 2.807 2 R HA 0.662 5.002 4.340 0.000 0.000 0.276 2 R C -1.281 175.170 176.300 0.252 0.000 0.979 2 R CA -0.964 55.292 56.100 0.261 0.000 0.928 2 R CB 2.476 32.871 30.300 0.158 0.000 1.191 2 R HN 0.717 nan 8.270 nan 0.000 0.471 3 L N 2.782 124.049 121.223 0.074 0.000 2.319 3 L HA 0.191 4.531 4.340 0.000 0.000 0.280 3 L C 0.257 177.018 176.870 -0.182 0.000 1.099 3 L CA 0.123 54.739 54.840 -0.374 0.000 0.828 3 L CB 0.700 42.300 42.059 -0.764 0.000 1.150 3 L HN 0.621 nan 8.230 nan 0.000 0.442 4 K N 3.645 123.981 120.400 -0.108 0.000 2.367 4 K HA 0.282 4.602 4.320 0.000 0.000 0.198 4 K C -0.267 176.442 176.600 0.182 0.000 1.132 4 K CA 0.665 57.002 56.287 0.083 0.000 0.941 4 K CB 0.660 33.203 32.500 0.072 0.000 1.052 4 K HN 0.511 nan 8.250 nan 0.000 0.507 5 K N 0.344 120.814 120.400 0.116 0.000 2.527 5 K HA 0.392 4.712 4.320 0.000 0.000 0.260 5 K C -1.364 175.316 176.600 0.134 0.000 0.937 5 K CA -0.571 55.802 56.287 0.143 0.000 0.826 5 K CB 2.673 35.215 32.500 0.070 0.000 1.359 5 K HN -0.112 nan 8.250 nan 0.000 0.434 6 L N 2.908 124.226 121.223 0.159 0.000 2.362 6 L HA 0.516 4.856 4.340 0.000 0.000 0.275 6 L C -1.772 175.149 176.870 0.086 0.000 0.998 6 L CA -0.902 54.004 54.840 0.109 0.000 0.820 6 L CB 1.226 43.371 42.059 0.144 0.000 1.270 6 L HN 0.747 nan 8.230 nan 0.000 0.415 7 Y N 5.282 125.556 120.300 -0.043 0.000 2.338 7 Y HA 0.572 5.122 4.550 0.000 0.000 0.333 7 Y C -1.461 174.427 175.900 -0.020 0.000 0.968 7 Y CA -0.583 57.505 58.100 -0.020 0.000 1.123 7 Y CB 1.375 39.861 38.460 0.043 0.000 1.165 7 Y HN 0.472 nan 8.280 nan 0.000 0.452 8 L N 5.280 126.126 121.223 -0.628 0.000 2.313 8 L HA 0.655 4.995 4.340 0.000 0.000 0.268 8 L C -1.028 175.481 176.870 -0.602 0.000 1.010 8 L CA -1.287 53.262 54.840 -0.486 0.000 0.814 8 L CB 1.895 43.693 42.059 -0.435 0.000 1.304 8 L HN 0.568 nan 8.230 nan 0.000 0.441 9 K N 0.870 121.144 120.400 -0.210 0.000 2.323 9 K HA 0.346 4.666 4.320 0.000 0.000 0.360 9 K C -0.334 176.289 176.600 0.038 0.000 1.549 9 K CA 0.511 56.724 56.287 -0.123 0.000 1.091 9 K CB 0.122 32.527 32.500 -0.159 0.000 1.414 9 K HN 0.707 nan 8.250 nan 0.000 0.485 10 G N 2.595 111.418 108.800 0.038 0.000 2.141 10 G HA2 -0.240 3.720 3.960 0.000 0.000 0.231 10 G HA3 -0.240 3.720 3.960 0.000 0.000 0.231 10 G C -0.608 174.383 174.900 0.152 0.000 0.984 10 G CA 0.055 45.205 45.100 0.084 0.000 0.660 10 G HN 0.529 nan 8.290 nan 0.000 0.525 11 F N 2.681 122.622 119.950 -0.015 0.000 2.361 11 F HA 0.589 5.116 4.527 0.000 0.000 0.364 11 F C 1.265 177.073 175.800 0.014 0.000 1.120 11 F CA -0.293 57.628 58.000 -0.131 0.000 1.102 11 F CB 0.348 39.187 39.000 -0.269 0.000 1.183 11 F HN 0.360 nan 8.300 nan 0.000 0.476 12 K N 1.480 121.481 120.400 -0.665 0.000 1.931 12 K HA -0.339 3.981 4.320 0.000 0.000 0.126 12 K C 1.375 177.946 176.600 -0.048 0.000 1.372 12 K CA 1.781 57.785 56.287 -0.471 0.000 0.483 12 K CB -1.501 30.566 32.500 -0.721 0.000 0.562 12 K HN 0.681 nan 8.250 nan 0.000 0.923 13 S N 0.739 116.442 115.700 0.005 0.000 2.537 13 S HA -0.075 4.395 4.470 0.000 0.000 0.240 13 S C 0.621 175.268 174.600 0.077 0.000 0.981 13 S CA 0.749 58.970 58.200 0.035 0.000 0.948 13 S CB -0.323 62.832 63.200 -0.075 0.000 0.759 13 S HN 0.327 nan 8.310 nan 0.000 0.531 14 F N 2.396 122.406 119.950 0.099 0.000 2.451 14 F HA 0.554 5.081 4.527 0.000 0.000 0.356 14 F C 1.594 177.375 175.800 -0.031 0.000 1.178 14 F CA -0.890 57.136 58.000 0.044 0.000 1.210 14 F CB 0.425 39.436 39.000 0.019 0.000 1.504 14 F HN 0.169 nan 8.300 nan 0.000 0.598 15 G N 2.857 111.589 108.800 -0.113 0.000 2.430 15 G HA2 -0.042 3.918 3.960 0.000 0.000 0.216 15 G HA3 -0.042 3.918 3.960 0.000 0.000 0.216 15 G C 0.853 175.513 174.900 -0.401 0.000 1.146 15 G CA -0.085 44.577 45.100 -0.731 0.000 0.793 15 G HN 0.334 nan 8.290 nan 0.000 0.537 16 R N 0.323 120.699 120.500 -0.206 0.000 2.598 16 R HA 0.390 4.730 4.340 0.000 0.000 0.279 16 R C -2.724 173.533 176.300 -0.071 0.000 0.984 16 R CA -1.970 54.049 56.100 -0.134 0.000 0.999 16 R CB 0.947 31.186 30.300 -0.102 0.000 1.114 16 R HN -0.074 nan 8.270 nan 0.000 0.493 17 P HA -0.016 nan 4.420 nan 0.000 0.257 17 P C -1.064 176.186 177.300 -0.083 0.000 1.189 17 P CA 0.657 63.688 63.100 -0.115 0.000 0.780 17 P CB 0.584 32.296 31.700 0.021 0.000 0.772 18 S N 3.565 119.159 115.700 -0.176 0.000 2.537 18 S HA 0.623 5.093 4.470 0.000 0.000 0.301 18 S C -0.711 173.830 174.600 -0.098 0.000 1.092 18 S CA -0.676 57.484 58.200 -0.066 0.000 1.048 18 S CB 0.988 64.230 63.200 0.071 0.000 1.053 18 S HN 0.327 nan 8.310 nan 0.000 0.501 19 L N 4.009 125.222 121.223 -0.016 0.000 2.446 19 L HA 0.587 4.927 4.340 0.000 0.000 0.268 19 L C -1.573 175.231 176.870 -0.109 0.000 0.975 19 L CA -0.352 54.505 54.840 0.028 0.000 0.848 19 L CB 0.839 42.971 42.059 0.121 0.000 1.225 19 L HN 0.696 nan 8.230 nan 0.000 0.410 20 I N 3.455 123.903 120.570 -0.204 0.000 2.460 20 I HA 0.562 4.732 4.170 0.000 0.000 0.298 20 I C 0.734 176.606 176.117 -0.408 0.000 0.989 20 I CA -0.584 60.435 61.300 -0.467 0.000 1.173 20 I CB 2.155 39.745 38.000 -0.682 0.000 1.338 20 I HN 0.639 nan 8.210 nan 0.000 0.456 21 G N 4.260 112.840 108.800 -0.367 0.000 2.441 21 G HA2 0.747 4.707 3.960 0.000 0.000 0.334 21 G HA3 0.747 4.707 3.960 0.000 0.000 0.334 21 G C -1.391 173.287 174.900 -0.369 0.000 1.161 21 G CA -0.307 44.678 45.100 -0.192 0.000 0.935 21 G HN 0.336 nan 8.290 nan 0.000 0.488 22 F N -0.253 119.725 119.950 0.048 0.000 2.551 22 F HA 0.548 5.075 4.527 0.000 0.000 0.316 22 F C 0.664 176.476 175.800 0.020 0.000 1.089 22 F CA -0.749 57.268 58.000 0.028 0.000 0.915 22 F CB 2.566 41.532 39.000 -0.055 0.000 1.186 22 F HN 0.472 nan 8.300 nan 0.000 0.456 23 S N 0.837 116.663 115.700 0.209 0.000 2.592 23 S HA 0.089 4.559 4.470 0.000 0.000 0.271 23 S C 0.863 175.542 174.600 0.132 0.000 1.326 23 S CA -0.581 57.693 58.200 0.123 0.000 1.024 23 S CB 0.519 63.768 63.200 0.082 0.000 0.921 23 S HN 0.671 nan 8.310 nan 0.000 0.527 24 D N 2.406 122.863 120.400 0.095 0.000 2.310 24 D HA 0.003 4.643 4.640 0.000 0.000 0.212 24 D C 1.320 177.675 176.300 0.090 0.000 0.965 24 D CA 0.969 55.022 54.000 0.089 0.000 0.879 24 D CB 0.292 41.132 40.800 0.067 0.000 0.921 24 D HN 0.459 nan 8.370 nan 0.000 0.510 25 R N -0.172 120.384 120.500 0.094 0.000 2.366 25 R HA 0.335 4.675 4.340 0.000 0.000 0.113 25 R C 0.041 176.440 176.300 0.165 0.000 1.519 25 R CA -0.505 55.661 56.100 0.111 0.000 1.310 25 R CB 0.003 30.337 30.300 0.057 0.000 1.109 25 R HN -0.213 nan 8.270 nan 0.000 0.432 26 V N 2.472 122.461 119.914 0.124 0.000 2.461 26 V HA 0.232 4.352 4.120 0.000 0.000 0.275 26 V C -0.289 175.876 176.094 0.117 0.000 1.047 26 V CA 0.132 62.513 62.300 0.135 0.000 0.955 26 V CB 1.231 33.075 31.823 0.036 0.000 0.988 26 V HN 0.539 nan 8.190 nan 0.000 0.471 27 T N 4.364 119.021 114.554 0.171 0.000 2.812 27 T HA 0.706 5.056 4.350 0.000 0.000 0.282 27 T C -0.143 174.652 174.700 0.159 0.000 0.990 27 T CA -0.332 61.862 62.100 0.158 0.000 0.960 27 T CB 1.641 70.689 68.868 0.300 0.000 0.948 27 T HN 0.889 nan 8.240 nan 0.000 0.438 28 A N 3.615 126.490 122.820 0.092 0.000 2.318 28 A HA 0.800 5.120 4.320 0.000 0.000 0.324 28 A C -0.409 177.246 177.584 0.117 0.000 1.170 28 A CA -0.721 51.379 52.037 0.106 0.000 0.810 28 A CB 0.382 19.423 19.000 0.068 0.000 1.198 28 A HN 0.894 nan 8.150 nan 0.000 0.484 29 I N 3.650 124.310 120.570 0.152 0.000 2.328 29 I HA 0.358 4.528 4.170 0.000 0.000 0.287 29 I C -0.629 175.567 176.117 0.133 0.000 1.012 29 I CA -0.461 60.933 61.300 0.158 0.000 1.195 29 I CB 1.398 39.497 38.000 0.166 0.000 1.350 29 I HN 0.353 nan 8.210 nan 0.000 0.464 30 V N 4.662 124.647 119.914 0.118 0.000 2.919 30 V HA 1.000 5.120 4.120 0.000 0.000 0.316 30 V C 0.323 176.473 176.094 0.092 0.000 1.077 30 V CA -0.620 61.743 62.300 0.105 0.000 0.977 30 V CB 1.802 33.678 31.823 0.088 0.000 1.039 30 V HN 0.941 nan 8.190 nan 0.000 0.441 31 G N 2.026 110.876 108.800 0.084 0.000 2.358 31 G HA2 0.456 4.416 3.960 0.000 0.000 0.303 31 G HA3 0.456 4.416 3.960 0.000 0.000 0.303 31 G C -3.424 171.502 174.900 0.044 0.000 1.537 31 G CA -0.781 44.355 45.100 0.060 0.000 0.928 31 G HN 0.592 nan 8.290 nan 0.000 0.656 32 P HA 0.061 nan 4.420 nan 0.000 0.272 32 P C 1.100 178.396 177.300 -0.007 0.000 1.243 32 P CA -0.422 62.684 63.100 0.010 0.000 0.803 32 P CB 0.591 32.293 31.700 0.003 0.000 0.974 33 N N 0.439 119.126 118.700 -0.021 0.000 2.047 33 N HA -0.122 4.618 4.740 0.000 0.000 0.193 33 N C 1.882 177.376 175.510 -0.025 0.000 1.055 33 N CA 1.899 54.929 53.050 -0.034 0.000 0.847 33 N CB -0.877 37.585 38.487 -0.042 0.000 1.038 33 N HN 0.514 nan 8.380 nan 0.000 0.427 34 G N 0.351 109.135 108.800 -0.026 0.000 2.527 34 G HA2 -0.228 3.732 3.960 0.000 0.000 0.219 34 G HA3 -0.228 3.732 3.960 0.000 0.000 0.219 34 G C 1.718 176.598 174.900 -0.034 0.000 1.117 34 G CA 1.292 46.373 45.100 -0.030 0.000 0.759 34 G HN 0.557 nan 8.290 nan 0.000 0.556 35 S N -0.048 115.635 115.700 -0.028 0.000 2.374 35 S HA 0.141 4.611 4.470 0.000 0.000 0.227 35 S C 1.911 176.491 174.600 -0.033 0.000 1.037 35 S CA 1.345 59.523 58.200 -0.038 0.000 1.024 35 S CB -0.600 62.590 63.200 -0.017 0.000 0.861 35 S HN 1.673 nan 8.310 nan 0.000 0.456 36 G N 1.299 110.104 108.800 0.009 0.000 2.207 36 G HA2 -0.192 3.768 3.960 0.000 0.000 0.216 36 G HA3 -0.192 3.768 3.960 0.000 0.000 0.216 36 G C 0.349 175.329 174.900 0.133 0.000 1.053 36 G CA 0.172 45.303 45.100 0.051 0.000 0.764 36 G HN 0.593 nan 8.290 nan 0.000 0.495 37 K N 1.161 121.627 120.400 0.108 0.000 2.113 37 K HA -0.091 4.229 4.320 0.000 0.000 0.208 37 K C 2.592 179.275 176.600 0.138 0.000 1.047 37 K CA 2.149 58.519 56.287 0.138 0.000 0.928 37 K CB -0.838 31.722 32.500 0.100 0.000 0.716 37 K HN 0.998 nan 8.250 nan 0.000 0.446 38 S N 0.892 116.655 115.700 0.105 0.000 2.419 38 S HA -0.138 4.332 4.470 0.000 0.000 0.233 38 S C 1.715 176.384 174.600 0.116 0.000 1.016 38 S CA 1.069 59.324 58.200 0.092 0.000 0.974 38 S CB -0.493 62.743 63.200 0.060 0.000 0.786 38 S HN 0.232 nan 8.310 nan 0.000 0.492 39 N N 1.715 120.513 118.700 0.162 0.000 2.364 39 N HA 0.124 4.864 4.740 0.000 0.000 0.183 39 N C 1.477 177.105 175.510 0.197 0.000 1.022 39 N CA 1.099 54.280 53.050 0.217 0.000 0.883 39 N CB -0.515 38.155 38.487 0.305 0.000 0.965 39 N HN 0.545 nan 8.380 nan 0.000 0.438 40 I N -0.196 120.435 120.570 0.103 0.000 2.252 40 I HA -0.204 3.966 4.170 0.000 0.000 0.245 40 I C 1.450 177.574 176.117 0.011 0.000 1.102 40 I CA 0.715 62.002 61.300 -0.022 0.000 1.385 40 I CB -0.060 37.934 38.000 -0.009 0.000 1.064 40 I HN 0.005 nan 8.210 nan 0.000 0.414 41 I N 0.677 121.280 120.570 0.055 0.000 2.252 41 I HA -0.280 3.890 4.170 0.000 0.000 0.245 41 I C 2.083 178.221 176.117 0.034 0.000 1.102 41 I CA 1.527 62.852 61.300 0.042 0.000 1.385 41 I CB -0.621 37.410 38.000 0.053 0.000 1.064 41 I HN 0.173 nan 8.210 nan 0.000 0.414 42 D N 0.666 121.119 120.400 0.089 0.000 2.123 42 D HA -0.196 4.444 4.640 0.000 0.000 0.196 42 D C 2.295 178.672 176.300 0.129 0.000 0.992 42 D CA 1.659 55.748 54.000 0.148 0.000 0.833 42 D CB -0.195 40.759 40.800 0.257 0.000 0.954 42 D HN 0.372 nan 8.370 nan 0.000 0.455 43 A N 0.900 123.699 122.820 -0.035 0.000 1.902 43 A HA -0.160 4.161 4.320 0.000 0.000 0.217 43 A C 2.407 179.893 177.584 -0.163 0.000 1.181 43 A CA 0.907 52.610 52.037 -0.556 0.000 0.623 43 A CB -0.702 17.906 19.000 -0.654 0.000 0.818 43 A HN 0.200 nan 8.150 nan 0.000 0.443 44 I N -0.692 119.858 120.570 -0.034 0.000 2.226 44 I HA -0.292 3.878 4.170 0.000 0.000 0.245 44 I C 2.474 178.721 176.117 0.217 0.000 1.100 44 I CA 1.789 63.156 61.300 0.111 0.000 1.374 44 I CB -0.267 37.802 38.000 0.114 0.000 1.057 44 I HN 0.305 nan 8.210 nan 0.000 0.413 45 K N -0.489 119.928 120.400 0.028 0.000 2.097 45 K HA -0.221 4.099 4.320 0.000 0.000 0.205 45 K C 1.886 178.568 176.600 0.137 0.000 1.050 45 K CA 1.484 57.674 56.287 -0.161 0.000 0.938 45 K CB -0.285 31.914 32.500 -0.501 0.000 0.718 45 K HN 0.314 nan 8.250 nan 0.000 0.442 46 W N 0.906 122.186 121.300 -0.034 0.000 2.358 46 W HA -0.186 4.474 4.660 0.000 0.000 0.303 46 W C 1.803 178.324 176.519 0.003 0.000 1.208 46 W CA 0.948 58.287 57.345 -0.010 0.000 1.274 46 W CB -0.372 29.032 29.460 -0.093 0.000 1.138 46 W HN -0.179 nan 8.180 nan 0.000 0.515 47 V N 0.677 120.628 119.914 0.062 0.000 2.867 47 V HA -0.143 3.977 4.120 0.000 0.000 0.260 47 V C 1.173 177.143 176.094 -0.205 0.000 1.099 47 V CA 1.335 63.528 62.300 -0.178 0.000 1.122 47 V CB -0.652 31.085 31.823 -0.143 0.000 0.708 47 V HN 0.055 nan 8.190 nan 0.000 0.490 48 F N -0.971 119.013 119.950 0.056 0.000 2.935 48 F HA 0.524 5.051 4.527 0.000 0.000 0.167 48 F C 1.974 177.843 175.800 0.114 0.000 1.379 48 F CA 0.715 58.776 58.000 0.102 0.000 0.910 48 F CB -0.794 38.320 39.000 0.190 0.000 2.105 48 F HN -0.032 nan 8.300 nan 0.000 0.514 49 G N -0.598 108.470 108.800 0.447 0.000 2.662 49 G HA2 -0.024 3.936 3.960 0.000 0.000 0.215 49 G HA3 -0.024 3.936 3.960 0.000 0.000 0.215 49 G C 0.270 175.294 174.900 0.208 0.000 1.310 49 G CA 0.237 45.494 45.100 0.261 0.000 0.849 49 G HN 0.325 nan 8.290 nan 0.000 0.568 62 F N 2.450 122.435 119.950 0.057 0.000 2.668 62 F HA 0.293 4.820 4.527 0.000 0.000 0.297 62 F C 0.749 176.544 175.800 -0.008 0.000 1.124 62 F CA 0.012 58.041 58.000 0.048 0.000 1.353 62 F CB 0.647 39.675 39.000 0.045 0.000 0.992 62 F HN -0.084 nan 8.300 nan 0.000 0.524 63 D N -0.071 120.375 120.400 0.076 0.000 2.325 63 D HA 0.014 4.654 4.640 0.000 0.000 0.225 63 D C 1.833 178.047 176.300 -0.143 0.000 1.096 63 D CA 0.396 54.381 54.000 -0.026 0.000 0.844 63 D CB 0.380 41.160 40.800 -0.034 0.000 0.925 63 D HN 0.265 nan 8.370 nan 0.000 0.513 64 M N 0.256 119.765 119.600 -0.152 0.000 2.435 64 M HA 0.142 4.622 4.480 0.000 0.000 0.265 64 M C 0.804 176.903 176.300 -0.334 0.000 1.104 64 M CA 0.252 55.319 55.300 -0.387 0.000 1.140 64 M CB 0.131 32.509 32.600 -0.369 0.000 1.372 64 M HN -0.103 nan 8.290 nan 0.000 0.456 65 I N 0.078 120.592 120.570 -0.093 0.000 2.441 65 I HA 0.019 4.189 4.170 0.000 0.000 0.287 65 I C 0.049 176.171 176.117 0.007 0.000 1.049 65 I CA -0.760 60.548 61.300 0.013 0.000 1.381 65 I CB 0.081 38.160 38.000 0.132 0.000 1.409 65 I HN -0.028 nan 8.210 nan 0.000 0.523 66 F N 5.745 125.644 119.950 -0.084 0.000 2.604 66 F HA -0.012 4.515 4.527 0.000 0.000 0.393 66 F C 1.219 176.990 175.800 -0.048 0.000 1.043 66 F CA 0.347 58.301 58.000 -0.075 0.000 1.227 66 F CB 0.791 39.764 39.000 -0.044 0.000 1.016 66 F HN 0.626 nan 8.300 nan 0.000 0.556 67 A N 4.501 126.946 122.820 -0.625 0.000 1.935 67 A HA 0.528 4.848 4.320 0.000 0.000 0.214 67 A C 1.060 178.447 177.584 -0.329 0.000 1.178 67 A CA 0.900 52.711 52.037 -0.378 0.000 0.640 67 A CB -0.820 17.988 19.000 -0.320 0.000 0.825 67 A HN 1.598 nan 8.150 nan 0.000 0.447 68 G N -2.592 105.816 108.800 -0.655 0.000 2.312 68 G HA2 0.449 4.409 3.960 0.000 0.000 0.347 68 G HA3 0.449 4.409 3.960 0.000 0.000 0.347 68 G C -0.704 174.146 174.900 -0.084 0.000 1.564 68 G CA -0.046 44.997 45.100 -0.096 0.000 0.981 68 G HN 0.666 nan 8.290 nan 0.000 0.678 69 S N -0.810 114.970 115.700 0.132 0.000 3.144 69 S HA 0.629 5.099 4.470 0.000 0.000 0.325 69 S C 1.373 176.007 174.600 0.056 0.000 1.161 69 S CA 0.082 58.335 58.200 0.088 0.000 0.920 69 S CB 1.294 64.607 63.200 0.190 0.000 1.340 69 S HN 1.055 nan 8.310 nan 0.000 0.681 70 E N 2.208 122.431 120.200 0.039 0.000 2.049 70 E HA -0.239 4.111 4.350 0.000 0.000 0.198 70 E C 0.576 177.189 176.600 0.022 0.000 1.007 70 E CA 2.537 58.948 56.400 0.019 0.000 0.809 70 E CB -0.635 29.070 29.700 0.009 0.000 0.749 70 E HN 0.695 nan 8.360 nan 0.000 0.450 71 N N -0.530 118.187 118.700 0.029 0.000 2.240 71 N HA 0.186 4.926 4.740 0.000 0.000 0.240 71 N C -0.492 175.034 175.510 0.027 0.000 1.277 71 N CA -0.262 52.800 53.050 0.020 0.000 0.873 71 N CB 0.282 38.771 38.487 0.003 0.000 1.222 71 N HN 0.034 nan 8.380 nan 0.000 0.507 72 L N 1.826 123.090 121.223 0.069 0.000 2.280 72 L HA 0.592 4.932 4.340 0.000 0.000 0.287 72 L C -2.340 174.634 176.870 0.173 0.000 1.023 72 L CA -2.019 52.874 54.840 0.088 0.000 0.819 72 L CB 1.827 43.943 42.059 0.094 0.000 1.212 72 L HN 0.026 nan 8.230 nan 0.000 0.420 73 P HA 0.232 nan 4.420 nan 0.000 0.285 73 P C -2.554 174.859 177.300 0.189 0.000 1.259 73 P CA -1.612 61.554 63.100 0.110 0.000 0.794 73 P CB 0.422 32.153 31.700 0.053 0.000 0.940 74 P HA -0.084 nan 4.420 nan 0.000 0.265 74 P C -0.108 177.319 177.300 0.212 0.000 1.167 74 P CA 0.471 63.701 63.100 0.216 0.000 0.760 74 P CB 0.246 31.996 31.700 0.083 0.000 0.783 75 A N 2.926 125.917 122.820 0.286 0.000 2.354 75 A HA 0.470 4.790 4.320 0.000 0.000 0.269 75 A C 1.756 179.414 177.584 0.123 0.000 1.109 75 A CA 0.130 52.264 52.037 0.161 0.000 0.800 75 A CB 0.007 19.104 19.000 0.162 0.000 1.045 75 A HN 0.631 nan 8.150 nan 0.000 0.489 76 G N 0.516 109.370 108.800 0.090 0.000 2.422 76 G HA2 0.241 4.201 3.960 0.000 0.000 0.218 76 G HA3 0.241 4.201 3.960 0.000 0.000 0.218 76 G C 0.680 175.656 174.900 0.127 0.000 1.140 76 G CA 1.335 46.489 45.100 0.091 0.000 0.775 76 G HN 1.668 nan 8.290 nan 0.000 0.545 77 S N -2.064 113.721 115.700 0.141 0.000 2.588 77 S HA 0.716 5.186 4.470 0.000 0.000 0.269 77 S C -0.912 173.805 174.600 0.195 0.000 1.157 77 S CA -0.204 58.110 58.200 0.190 0.000 0.824 77 S CB 1.708 65.034 63.200 0.210 0.000 1.126 77 S HN 0.867 nan 8.310 nan 0.000 0.464 78 A N 1.263 124.218 122.820 0.224 0.000 2.292 78 A HA 0.763 5.083 4.320 0.000 0.000 0.319 78 A C -1.371 176.406 177.584 0.321 0.000 1.206 78 A CA -0.569 51.571 52.037 0.171 0.000 0.835 78 A CB 0.417 19.389 19.000 -0.046 0.000 1.164 78 A HN 1.170 nan 8.150 nan 0.000 0.505 79 Y N 2.208 122.588 120.300 0.133 0.000 2.354 79 Y HA 0.547 5.097 4.550 0.000 0.000 0.330 79 Y C -1.159 174.813 175.900 0.121 0.000 1.011 79 Y CA -0.542 57.666 58.100 0.181 0.000 1.099 79 Y CB 1.851 40.401 38.460 0.150 0.000 1.179 79 Y HN 0.522 nan 8.280 nan 0.000 0.442 80 V N 5.658 125.523 119.914 -0.083 0.000 2.735 80 V HA 0.552 4.672 4.120 0.000 0.000 0.310 80 V C -1.048 174.932 176.094 -0.189 0.000 1.061 80 V CA -0.907 61.341 62.300 -0.086 0.000 0.913 80 V CB 2.006 33.778 31.823 -0.085 0.000 1.005 80 V HN 0.749 nan 8.190 nan 0.000 0.428 81 E N 3.594 123.789 120.200 -0.008 0.000 2.304 81 E HA 0.607 4.957 4.350 0.000 0.000 0.277 81 E C -2.105 174.519 176.600 0.041 0.000 0.898 81 E CA -0.600 55.802 56.400 0.003 0.000 0.764 81 E CB 1.990 31.762 29.700 0.119 0.000 1.216 81 E HN 0.623 nan 8.360 nan 0.000 0.419 82 L N 3.120 124.352 121.223 0.015 0.000 2.334 82 L HA 0.683 5.023 4.340 0.000 0.000 0.273 82 L C -0.807 176.084 176.870 0.036 0.000 1.013 82 L CA -1.302 53.530 54.840 -0.013 0.000 0.816 82 L CB 2.072 44.128 42.059 -0.004 0.000 1.278 82 L HN 0.372 nan 8.230 nan 0.000 0.431 83 V N 2.369 122.245 119.914 -0.064 0.000 2.419 83 V HA 0.393 4.513 4.120 0.000 0.000 0.287 83 V C -0.539 175.550 176.094 -0.009 0.000 1.017 83 V CA -0.408 61.928 62.300 0.060 0.000 0.844 83 V CB 1.306 33.165 31.823 0.061 0.000 1.011 83 V HN 0.401 nan 8.190 nan 0.000 0.429 84 F N 2.459 122.516 119.950 0.178 0.000 2.410 84 F HA 0.764 5.291 4.527 0.000 0.000 0.324 84 F C 0.486 176.369 175.800 0.138 0.000 1.093 84 F CA -0.902 57.213 58.000 0.192 0.000 1.028 84 F CB 1.322 40.503 39.000 0.302 0.000 1.309 84 F HN 0.593 nan 8.300 nan 0.000 0.499 85 E N -1.047 119.351 120.200 0.329 0.000 2.263 85 E HA 0.444 4.794 4.350 0.000 0.000 0.268 85 E C -0.640 176.058 176.600 0.163 0.000 0.884 85 E CA -0.727 55.790 56.400 0.196 0.000 0.766 85 E CB 2.168 31.951 29.700 0.138 0.000 1.196 85 E HN 0.434 nan 8.360 nan 0.000 0.416 86 E N 2.745 123.009 120.200 0.107 0.000 3.122 86 E HA 0.224 4.574 4.350 0.000 0.000 0.367 86 E C -0.204 176.428 176.600 0.052 0.000 0.496 86 E CA 0.139 56.575 56.400 0.060 0.000 1.980 86 E CB 0.337 30.045 29.700 0.013 0.000 2.034 86 E HN 0.546 nan 8.360 nan 0.000 0.508 87 N N 0.619 119.339 118.700 0.033 0.000 3.105 87 N HA 0.222 4.962 4.740 0.000 0.000 0.256 87 N C -0.311 175.219 175.510 0.033 0.000 1.174 87 N CA 0.673 53.741 53.050 0.030 0.000 1.030 87 N CB 0.886 39.383 38.487 0.017 0.000 1.305 87 N HN 0.594 nan 8.380 nan 0.000 0.509 88 G N 0.768 109.595 108.800 0.044 0.000 2.175 88 G HA2 -0.264 3.696 3.960 0.000 0.000 0.265 88 G HA3 -0.264 3.696 3.960 0.000 0.000 0.265 88 G C 0.179 175.105 174.900 0.044 0.000 0.979 88 G CA 0.389 45.515 45.100 0.042 0.000 0.663 88 G HN 0.411 nan 8.290 nan 0.000 0.533 89 E N 0.244 120.473 120.200 0.048 0.000 2.227 89 E HA 0.560 4.910 4.350 0.000 0.000 0.268 89 E C 0.066 176.710 176.600 0.074 0.000 0.990 89 E CA -0.478 55.951 56.400 0.048 0.000 0.856 89 E CB 1.122 30.842 29.700 0.032 0.000 1.159 89 E HN 0.513 nan 8.360 nan 0.000 0.401 90 E N 1.313 121.559 120.200 0.077 0.000 2.199 90 E HA 0.359 4.709 4.350 0.000 0.000 0.265 90 E C -0.638 176.036 176.600 0.124 0.000 0.882 90 E CA -0.671 55.796 56.400 0.110 0.000 0.759 90 E CB 1.409 31.164 29.700 0.092 0.000 1.148 90 E HN 0.204 nan 8.360 nan 0.000 0.412 91 I N 2.718 123.405 120.570 0.196 0.000 2.362 91 I HA 0.271 4.442 4.170 0.000 0.000 0.289 91 I C -0.067 176.238 176.117 0.314 0.000 0.994 91 I CA -0.583 60.845 61.300 0.214 0.000 1.158 91 I CB 1.237 39.354 38.000 0.194 0.000 1.315 91 I HN 0.347 nan 8.210 nan 0.000 0.451 92 T N 5.695 120.386 114.554 0.228 0.000 2.770 92 T HA 0.614 4.964 4.350 0.000 0.000 0.283 92 T C -0.011 174.803 174.700 0.189 0.000 0.988 92 T CA -0.497 61.728 62.100 0.208 0.000 0.957 92 T CB 2.062 71.004 68.868 0.123 0.000 0.930 92 T HN 0.239 nan 8.240 nan 0.000 0.443 93 V N 2.386 122.407 119.914 0.178 0.000 2.555 93 V HA 0.929 5.049 4.120 0.000 0.000 0.302 93 V C -0.097 175.976 176.094 -0.034 0.000 1.038 93 V CA -0.674 61.660 62.300 0.055 0.000 0.887 93 V CB 1.494 33.271 31.823 -0.077 0.000 0.991 93 V HN 1.137 nan 8.190 nan 0.000 0.434 94 A N 4.739 127.528 122.820 -0.052 0.000 2.606 94 A HA 0.957 5.277 4.320 0.000 0.000 0.293 94 A C -0.919 176.557 177.584 -0.179 0.000 1.082 94 A CA -0.817 51.105 52.037 -0.192 0.000 0.685 94 A CB 2.144 20.960 19.000 -0.307 0.000 1.284 94 A HN 0.773 nan 8.150 nan 0.000 0.408 95 R N 0.855 121.126 120.500 -0.381 0.000 2.604 95 R HA 0.564 4.904 4.340 0.000 0.000 0.281 95 R C -1.642 174.479 176.300 -0.298 0.000 1.020 95 R CA -0.220 55.600 56.100 -0.466 0.000 0.899 95 R CB 1.789 31.545 30.300 -0.905 0.000 1.205 95 R HN 0.863 nan 8.270 nan 0.000 0.450 96 E N 5.378 125.519 120.200 -0.099 0.000 2.244 96 E HA 0.238 4.588 4.350 0.000 0.000 0.260 96 E C -1.635 175.092 176.600 0.211 0.000 0.884 96 E CA -0.610 55.910 56.400 0.198 0.000 0.777 96 E CB 1.622 31.538 29.700 0.359 0.000 1.197 96 E HN 0.480 nan 8.360 nan 0.000 0.416 97 L N 5.111 126.561 121.223 0.377 0.000 2.276 97 L HA 0.482 4.822 4.340 0.000 0.000 0.286 97 L C -0.647 176.409 176.870 0.309 0.000 1.024 97 L CA -0.535 54.493 54.840 0.313 0.000 0.826 97 L CB 0.858 43.180 42.059 0.439 0.000 1.211 97 L HN 0.543 nan 8.230 nan 0.000 0.422 98 K N 3.393 123.955 120.400 0.270 0.000 2.098 98 K HA 0.317 4.637 4.320 0.000 0.000 0.257 98 K C 0.794 177.569 176.600 0.291 0.000 0.999 98 K CA -0.788 55.645 56.287 0.244 0.000 0.924 98 K CB 1.409 34.020 32.500 0.185 0.000 1.028 98 K HN 0.513 nan 8.250 nan 0.000 0.466 99 R N 0.615 121.236 120.500 0.202 0.000 2.120 99 R HA -0.118 4.222 4.340 0.000 0.000 0.234 99 R C 2.116 178.430 176.300 0.023 0.000 1.123 99 R CA 2.010 58.183 56.100 0.121 0.000 0.975 99 R CB -0.564 29.770 30.300 0.058 0.000 0.866 99 R HN 0.913 nan 8.270 nan 0.000 0.446 100 T N -3.136 111.460 114.554 0.071 0.000 2.849 100 T HA -0.087 4.263 4.350 0.000 0.000 0.270 100 T C 1.488 176.232 174.700 0.073 0.000 1.066 100 T CA 1.819 63.945 62.100 0.044 0.000 1.130 100 T CB 0.046 68.953 68.868 0.065 0.000 0.864 100 T HN 0.428 nan 8.240 nan 0.000 0.481 101 G N 0.681 109.610 108.800 0.215 0.000 2.336 101 G HA2 -0.186 3.774 3.960 0.000 0.000 0.194 101 G HA3 -0.186 3.774 3.960 0.000 0.000 0.194 101 G C -0.073 174.997 174.900 0.283 0.000 0.999 101 G CA 0.109 45.431 45.100 0.369 0.000 0.669 101 G HN 0.798 nan 8.290 nan 0.000 0.482 102 E N 1.173 121.489 120.200 0.194 0.000 2.059 102 E HA 0.292 4.642 4.350 0.000 0.000 0.262 102 E C 0.107 176.782 176.600 0.125 0.000 1.230 102 E CA -0.238 56.245 56.400 0.137 0.000 0.951 102 E CB -0.285 29.483 29.700 0.114 0.000 1.038 102 E HN 0.412 nan 8.360 nan 0.000 0.425 103 N N 3.095 121.842 118.700 0.078 0.000 2.473 103 N HA 0.265 5.005 4.740 0.000 0.000 0.291 103 N C -1.395 174.087 175.510 -0.045 0.000 1.083 103 N CA -0.261 52.789 53.050 -0.000 0.000 0.951 103 N CB 1.755 40.212 38.487 -0.050 0.000 1.164 103 N HN 0.369 nan 8.380 nan 0.000 0.480 104 T N 1.546 116.015 114.554 -0.142 0.000 3.097 104 T HA 0.361 4.711 4.350 0.000 0.000 0.332 104 T C -1.722 172.810 174.700 -0.281 0.000 1.269 104 T CA -0.541 61.470 62.100 -0.149 0.000 1.076 104 T CB 0.035 68.841 68.868 -0.103 0.000 1.209 104 T HN 0.335 nan 8.240 nan 0.000 0.474 105 Y N 2.253 122.423 120.300 -0.216 0.000 2.453 105 Y HA 0.759 5.309 4.550 0.000 0.000 0.326 105 Y C -0.456 175.301 175.900 -0.238 0.000 1.186 105 Y CA -0.652 57.358 58.100 -0.150 0.000 1.200 105 Y CB 1.286 39.644 38.460 -0.170 0.000 1.247 105 Y HN 0.643 nan 8.280 nan 0.000 0.482 106 Y N 1.065 121.393 120.300 0.046 0.000 2.524 106 Y HA 0.629 5.179 4.550 0.000 0.000 0.347 106 Y C -1.002 174.912 175.900 0.024 0.000 1.005 106 Y CA -1.284 56.833 58.100 0.029 0.000 1.025 106 Y CB 2.037 40.507 38.460 0.017 0.000 1.275 106 Y HN 0.438 nan 8.280 nan 0.000 0.460 107 L N 2.966 124.303 121.223 0.190 0.000 2.504 107 L HA 0.414 4.754 4.340 0.000 0.000 0.265 107 L C -0.877 176.067 176.870 0.122 0.000 0.975 107 L CA -0.369 54.549 54.840 0.131 0.000 0.864 107 L CB 0.851 42.959 42.059 0.082 0.000 1.212 107 L HN 0.916 nan 8.230 nan 0.000 0.416 108 N N 3.561 122.335 118.700 0.123 0.000 2.740 108 N HA -0.203 4.537 4.740 0.000 0.000 0.248 108 N C 0.817 176.390 175.510 0.104 0.000 1.062 108 N CA 1.186 54.295 53.050 0.099 0.000 0.704 108 N CB -0.798 37.733 38.487 0.073 0.000 0.968 108 N HN 1.100 nan 8.380 nan 0.000 0.547 109 G N -2.565 106.321 108.800 0.144 0.000 2.176 109 G HA2 -0.304 3.656 3.960 0.000 0.000 0.253 109 G HA3 -0.304 3.656 3.960 0.000 0.000 0.253 109 G C -0.032 175.003 174.900 0.225 0.000 0.979 109 G CA 0.357 45.556 45.100 0.165 0.000 0.641 109 G HN 0.545 nan 8.290 nan 0.000 0.530 110 S N 2.862 118.676 115.700 0.189 0.000 2.449 110 S HA 0.647 5.117 4.470 0.000 0.000 0.310 110 S C -2.193 172.426 174.600 0.031 0.000 1.096 110 S CA -1.008 57.260 58.200 0.113 0.000 1.095 110 S CB 2.739 65.973 63.200 0.057 0.000 1.007 110 S HN 0.314 nan 8.310 nan 0.000 0.474 111 P HA 0.173 nan 4.420 nan 0.000 0.266 111 P C -0.659 176.544 177.300 -0.163 0.000 1.195 111 P CA 0.035 62.926 63.100 -0.348 0.000 0.768 111 P CB 0.744 32.259 31.700 -0.308 0.000 0.838 112 V N 3.037 122.861 119.914 -0.150 0.000 3.204 112 V HA 0.358 4.478 4.120 0.000 0.000 0.298 112 V C -0.225 175.823 176.094 -0.077 0.000 1.328 112 V CA -1.230 61.023 62.300 -0.079 0.000 1.035 112 V CB 2.596 34.392 31.823 -0.044 0.000 1.095 112 V HN 0.550 nan 8.190 nan 0.000 0.442 113 R N 2.236 122.680 120.500 -0.094 0.000 2.643 113 R HA 0.263 4.604 4.340 0.000 0.000 0.270 113 R C 1.119 177.261 176.300 -0.263 0.000 1.061 113 R CA 0.240 56.258 56.100 -0.137 0.000 1.107 113 R CB 0.668 30.905 30.300 -0.105 0.000 0.999 113 R HN 0.859 nan 8.270 nan 0.000 0.460 114 L N 3.533 124.479 121.223 -0.461 0.000 2.042 114 L HA -0.209 4.131 4.340 0.000 0.000 0.210 114 L C 2.288 178.939 176.870 -0.365 0.000 1.076 114 L CA 1.741 56.131 54.840 -0.750 0.000 0.749 114 L CB -0.267 41.260 42.059 -0.887 0.000 0.893 114 L HN 0.760 nan 8.230 nan 0.000 0.432 115 K N -0.188 120.072 120.400 -0.233 0.000 2.113 115 K HA -0.251 4.069 4.320 0.000 0.000 0.208 115 K C 1.582 178.120 176.600 -0.103 0.000 1.047 115 K CA 1.952 58.156 56.287 -0.138 0.000 0.928 115 K CB -0.150 32.288 32.500 -0.102 0.000 0.716 115 K HN 0.486 nan 8.250 nan 0.000 0.446 116 D N 0.451 120.786 120.400 -0.107 0.000 2.178 116 D HA -0.148 4.492 4.640 0.000 0.000 0.201 116 D C 1.936 178.218 176.300 -0.030 0.000 0.980 116 D CA 0.975 54.935 54.000 -0.065 0.000 0.842 116 D CB 0.005 40.768 40.800 -0.062 0.000 0.948 116 D HN 0.206 nan 8.370 nan 0.000 0.472 117 I N 1.237 121.776 120.570 -0.052 0.000 2.163 117 I HA -0.194 3.976 4.170 0.000 0.000 0.240 117 I C 2.543 178.757 176.117 0.161 0.000 1.081 117 I CA 0.982 62.302 61.300 0.034 0.000 1.353 117 I CB -0.136 37.795 38.000 -0.115 0.000 1.054 117 I HN -0.144 nan 8.210 nan 0.000 0.407 118 R N 0.366 120.904 120.500 0.064 0.000 2.096 118 R HA -0.217 4.123 4.340 0.000 0.000 0.240 118 R C 1.911 178.250 176.300 0.064 0.000 1.139 118 R CA 1.923 58.067 56.100 0.073 0.000 0.952 118 R CB -0.759 29.527 30.300 -0.023 0.000 0.854 118 R HN 0.406 nan 8.270 nan 0.000 0.436 119 D N 0.005 120.414 120.400 0.015 0.000 2.097 119 D HA -0.163 4.477 4.640 0.000 0.000 0.195 119 D C 1.872 178.151 176.300 -0.034 0.000 0.989 119 D CA 1.034 55.023 54.000 -0.018 0.000 0.827 119 D CB -0.287 40.491 40.800 -0.037 0.000 0.966 119 D HN -0.017 nan 8.370 nan 0.000 0.456 120 R N -0.077 120.409 120.500 -0.023 0.000 2.200 120 R HA -0.069 4.271 4.340 0.000 0.000 0.234 120 R C 0.055 176.095 176.300 -0.434 0.000 1.127 120 R CA 0.670 56.657 56.100 -0.187 0.000 0.989 120 R CB -0.509 29.694 30.300 -0.163 0.000 0.869 120 R HN 0.093 nan 8.270 nan 0.000 0.459 121 F N -0.490 119.400 119.950 -0.100 0.000 2.438 121 F HA 0.472 4.999 4.527 0.000 0.000 0.315 121 F C 1.026 176.732 175.800 -0.157 0.000 1.258 121 F CA -0.312 57.596 58.000 -0.153 0.000 1.180 121 F CB 0.537 39.439 39.000 -0.163 0.000 1.412 121 F HN 0.005 nan 8.300 nan 0.000 0.544 122 A N 1.449 124.236 122.820 -0.054 0.000 1.823 122 A HA 0.042 4.362 4.320 0.000 0.000 0.214 122 A C 2.136 179.697 177.584 -0.039 0.000 1.227 122 A CA 1.269 53.276 52.037 -0.050 0.000 0.616 122 A CB -1.207 17.756 19.000 -0.061 0.000 0.874 122 A HN 0.600 nan 8.150 nan 0.000 0.455 123 G N 0.417 109.199 108.800 -0.031 0.000 3.353 123 G HA2 0.412 4.372 3.960 0.000 0.000 0.247 123 G HA3 0.412 4.372 3.960 0.000 0.000 0.247 123 G C 0.233 175.151 174.900 0.030 0.000 1.025 123 G CA 0.765 45.870 45.100 0.009 0.000 1.863 123 G HN 0.964 nan 8.290 nan 0.000 0.635 124 T N -4.310 110.219 114.554 -0.041 0.000 2.900 124 T HA 0.530 4.880 4.350 0.000 0.000 0.303 124 T C 1.219 175.618 174.700 -0.501 0.000 1.142 124 T CA 0.089 62.056 62.100 -0.222 0.000 1.007 124 T CB 1.731 70.439 68.868 -0.267 0.000 1.156 124 T HN 0.109 nan 8.240 nan 0.000 0.490 125 G N 0.611 108.711 108.800 -1.167 0.000 2.471 125 G HA2 0.123 4.083 3.960 0.000 0.000 0.219 125 G HA3 0.123 4.083 3.960 0.000 0.000 0.219 125 G C 0.707 174.951 174.900 -1.094 0.000 1.125 125 G CA -0.102 44.217 45.100 -1.301 0.000 0.775 125 G HN 0.817 nan 8.290 nan 0.000 0.548 126 L N 0.833 121.404 121.223 -1.086 0.000 2.667 126 L HA 0.223 4.563 4.340 0.000 0.000 0.278 126 L C 1.718 177.890 176.870 -1.163 0.000 1.217 126 L CA 0.956 54.957 54.840 -1.398 0.000 0.935 126 L CB -0.052 41.127 42.059 -1.466 0.000 1.193 126 L HN 0.390 nan 8.230 nan 0.000 0.493 127 G N 1.911 109.910 108.800 -1.334 0.000 2.659 127 G HA2 -0.315 3.645 3.960 0.000 0.000 0.212 127 G HA3 -0.315 3.645 3.960 0.000 0.000 0.212 127 G C 0.527 175.141 174.900 -0.477 0.000 1.226 127 G CA 0.468 45.264 45.100 -0.508 0.000 0.739 127 G HN 0.596 nan 8.290 nan 0.000 0.528 128 V N -0.668 118.913 119.914 -0.554 0.000 2.561 128 V HA 0.361 4.481 4.120 0.000 0.000 0.206 128 V C 2.214 178.175 176.094 -0.222 0.000 1.143 128 V CA 2.219 64.345 62.300 -0.289 0.000 1.198 128 V CB -0.868 30.845 31.823 -0.183 0.000 0.784 128 V HN 0.501 nan 8.190 nan 0.000 0.494 129 D N -1.505 118.791 120.400 -0.174 0.000 2.354 129 D HA 0.007 4.647 4.640 0.000 0.000 0.209 129 D C 0.536 176.894 176.300 0.096 0.000 1.015 129 D CA -0.201 53.810 54.000 0.017 0.000 0.867 129 D CB -0.255 40.588 40.800 0.071 0.000 0.933 129 D HN 0.478 nan 8.370 nan 0.000 0.520 130 F N 0.772 120.600 119.950 -0.204 0.000 2.695 130 F HA -0.247 4.280 4.527 0.000 0.000 0.305 130 F C 0.403 176.042 175.800 -0.269 0.000 1.044 130 F CA -0.060 57.744 58.000 -0.327 0.000 1.049 130 F CB -2.545 36.330 39.000 -0.209 0.000 1.267 130 F HN 0.144 nan 8.300 nan 0.000 0.828 131 Y N -2.453 117.791 120.300 -0.093 0.000 2.546 131 Y HA 0.196 4.746 4.550 0.000 0.000 0.287 131 Y C 1.587 177.335 175.900 -0.253 0.000 1.158 131 Y CA 0.634 58.682 58.100 -0.087 0.000 1.307 131 Y CB -0.764 37.663 38.460 -0.056 0.000 1.036 131 Y HN 0.170 nan 8.280 nan 0.000 0.532 132 S N 0.950 116.265 115.700 -0.642 0.000 2.436 132 S HA 0.080 4.550 4.470 0.000 0.000 0.228 132 S C 0.693 175.040 174.600 -0.422 0.000 1.014 132 S CA 0.309 57.950 58.200 -0.933 0.000 0.950 132 S CB -0.124 62.504 63.200 -0.954 0.000 0.784 132 S HN 0.260 nan 8.310 nan 0.000 0.504 133 I N 3.019 123.505 120.570 -0.140 0.000 2.301 133 I HA 0.349 4.519 4.170 0.000 0.000 0.292 133 I C -0.496 175.663 176.117 0.070 0.000 1.046 133 I CA -0.351 60.962 61.300 0.021 0.000 1.282 133 I CB 0.217 38.226 38.000 0.016 0.000 1.409 133 I HN -0.088 nan 8.210 nan 0.000 0.484 134 V N 5.716 125.714 119.914 0.139 0.000 2.540 134 V HA 0.819 4.939 4.120 0.000 0.000 0.302 134 V C 0.565 176.734 176.094 0.125 0.000 1.035 134 V CA -0.439 61.953 62.300 0.153 0.000 0.873 134 V CB 1.919 33.882 31.823 0.233 0.000 0.992 134 V HN 0.920 nan 8.190 nan 0.000 0.428 135 G N 1.852 110.703 108.800 0.085 0.000 2.735 135 G HA2 0.468 4.428 3.960 0.000 0.000 0.301 135 G HA3 0.468 4.428 3.960 0.000 0.000 0.301 135 G C 0.229 175.151 174.900 0.037 0.000 1.279 135 G CA -0.306 44.831 45.100 0.062 0.000 1.019 135 G HN 0.528 nan 8.290 nan 0.000 0.497 136 Q N -0.252 119.560 119.800 0.020 0.000 2.197 136 Q HA -0.056 4.284 4.340 0.000 0.000 0.207 136 Q C 2.253 178.255 176.000 0.003 0.000 0.984 136 Q CA 2.806 58.609 55.803 -0.001 0.000 0.869 136 Q CB -0.764 27.973 28.738 -0.002 0.000 0.906 136 Q HN 0.640 nan 8.270 nan 0.000 0.426 137 G N -0.407 108.402 108.800 0.015 0.000 2.484 137 G HA2 -0.314 3.646 3.960 0.000 0.000 0.215 137 G HA3 -0.314 3.646 3.960 0.000 0.000 0.215 137 G C 1.195 176.106 174.900 0.019 0.000 1.219 137 G CA 0.835 45.944 45.100 0.016 0.000 0.791 137 G HN 0.417 nan 8.290 nan 0.000 0.550 138 Q N 0.145 119.964 119.800 0.032 0.000 2.197 138 Q HA -0.090 4.250 4.340 0.000 0.000 0.207 138 Q C 2.534 178.550 176.000 0.027 0.000 0.984 138 Q CA 1.015 56.842 55.803 0.040 0.000 0.869 138 Q CB -0.302 28.477 28.738 0.068 0.000 0.906 138 Q HN 0.443 nan 8.270 nan 0.000 0.426 139 I N 0.869 121.447 120.570 0.014 0.000 2.163 139 I HA -0.251 3.919 4.170 0.000 0.000 0.243 139 I C 1.245 177.355 176.117 -0.011 0.000 1.085 139 I CA 1.534 62.828 61.300 -0.010 0.000 1.347 139 I CB -1.111 36.864 38.000 -0.041 0.000 1.044 139 I HN 0.241 nan 8.210 nan 0.000 0.408 140 D N 0.606 121.002 120.400 -0.008 0.000 2.144 140 D HA -0.142 4.498 4.640 0.000 0.000 0.200 140 D C 2.294 178.593 176.300 -0.003 0.000 0.978 140 D CA 1.001 54.997 54.000 -0.007 0.000 0.833 140 D CB -0.292 40.505 40.800 -0.004 0.000 0.961 140 D HN 0.235 nan 8.370 nan 0.000 0.470 141 R N -0.089 120.413 120.500 0.003 0.000 2.307 141 R HA 0.107 4.447 4.340 0.000 0.000 0.199 141 R C 1.596 177.896 176.300 0.001 0.000 1.000 141 R CA 0.292 56.395 56.100 0.005 0.000 1.023 141 R CB 0.205 30.513 30.300 0.012 0.000 0.908 141 R HN 0.197 nan 8.270 nan 0.000 0.473 142 I N -0.750 119.820 120.570 -0.001 0.000 3.265 142 I HA -0.050 4.120 4.170 0.000 0.000 0.282 142 I C 1.587 177.688 176.117 -0.026 0.000 1.207 142 I CA 0.807 62.101 61.300 -0.010 0.000 1.449 142 I CB -0.035 37.965 38.000 0.000 0.000 1.121 142 I HN -0.077 nan 8.210 nan 0.000 0.442 143 V N 1.127 121.029 119.914 -0.021 0.000 3.041 143 V HA -0.064 4.056 4.120 0.000 0.000 0.260 143 V C 0.960 177.041 176.094 -0.023 0.000 1.105 143 V CA 1.196 63.481 62.300 -0.024 0.000 1.125 143 V CB -0.820 30.997 31.823 -0.012 0.000 0.730 143 V HN 0.466 nan 8.190 nan 0.000 0.479 144 N N -0.149 118.540 118.700 -0.018 0.000 2.351 144 N HA 0.465 5.205 4.740 0.000 0.000 0.254 144 N C 0.158 175.659 175.510 -0.014 0.000 1.241 144 N CA 0.012 53.054 53.050 -0.014 0.000 0.883 144 N CB 0.992 39.475 38.487 -0.007 0.000 1.202 144 N HN 0.394 nan 8.380 nan 0.000 0.512 1024 Q N 1.984 122.100 119.800 0.526 0.000 2.591 1024 Q HA 0.066 4.406 4.340 0.000 0.000 0.219 1024 Q C 1.204 177.287 176.000 0.137 0.000 0.981 1024 Q CA 1.368 57.373 55.803 0.337 0.000 0.945 1024 Q CB -0.182 28.656 28.738 0.167 0.000 0.985 1024 Q HN 0.489 nan 8.270 nan 0.000 0.542 1025 R N -1.053 119.503 120.500 0.092 0.000 2.225 1025 R HA 0.124 4.464 4.340 0.000 0.000 0.194 1025 R C 1.551 177.848 176.300 -0.005 0.000 0.957 1025 R CA 0.281 56.398 56.100 0.029 0.000 1.042 1025 R CB 0.366 30.682 30.300 0.028 0.000 1.004 1025 R HN 0.066 nan 8.270 nan 0.000 0.509 1026 V N 1.297 121.190 119.914 -0.036 0.000 2.788 1026 V HA -0.090 4.030 4.120 0.000 0.000 0.251 1026 V C 1.646 177.703 176.094 -0.062 0.000 1.068 1026 V CA 1.537 63.796 62.300 -0.068 0.000 1.090 1026 V CB -0.351 31.376 31.823 -0.160 0.000 0.710 1026 V HN 0.356 nan 8.190 nan 0.000 0.467 1027 N N -0.316 118.332 118.700 -0.087 0.000 2.395 1027 N HA -0.109 4.631 4.740 0.000 0.000 0.175 1027 N C 1.873 177.430 175.510 0.078 0.000 1.029 1027 N CA 0.597 53.644 53.050 -0.006 0.000 0.897 1027 N CB 0.249 38.735 38.487 -0.001 0.000 0.991 1027 N HN 0.505 nan 8.380 nan 0.000 0.441 1028 E N -0.445 119.776 120.200 0.034 0.000 2.112 1028 E HA -0.020 4.330 4.350 0.000 0.000 0.190 1028 E C 1.486 178.034 176.600 -0.086 0.000 0.979 1028 E CA 0.689 57.089 56.400 -0.001 0.000 0.814 1028 E CB 0.151 29.851 29.700 -0.001 0.000 0.762 1028 E HN 0.193 nan 8.360 nan 0.000 0.460 1029 S N 0.015 115.635 115.700 -0.134 0.000 2.387 1029 S HA -0.085 4.385 4.470 0.000 0.000 0.226 1029 S C 1.413 175.726 174.600 -0.479 0.000 1.026 1029 S CA 0.500 58.462 58.200 -0.398 0.000 0.972 1029 S CB -0.298 62.699 63.200 -0.337 0.000 0.814 1029 S HN 0.359 nan 8.310 nan 0.000 0.477 1030 F N 3.305 123.115 119.950 -0.233 0.000 2.126 1030 F HA -0.185 4.342 4.527 0.000 0.000 0.299 1030 F C 1.942 177.717 175.800 -0.042 0.000 1.096 1030 F CA 1.668 59.633 58.000 -0.059 0.000 1.255 1030 F CB -0.737 38.256 39.000 -0.012 0.000 0.997 1030 F HN 0.195 nan 8.300 nan 0.000 0.479 1031 N N 0.211 118.847 118.700 -0.105 0.000 2.058 1031 N HA -0.226 4.514 4.740 0.000 0.000 0.191 1031 N C 2.177 177.584 175.510 -0.172 0.000 1.037 1031 N CA 1.713 54.676 53.050 -0.145 0.000 0.848 1031 N CB -0.369 38.099 38.487 -0.032 0.000 1.021 1031 N HN 0.263 nan 8.380 nan 0.000 0.422 1032 R N -1.090 119.284 120.500 -0.211 0.000 2.119 1032 R HA -0.157 4.183 4.340 0.000 0.000 0.246 1032 R C 1.629 177.907 176.300 -0.038 0.000 1.146 1032 R CA 1.727 57.723 56.100 -0.172 0.000 0.962 1032 R CB -0.346 29.787 30.300 -0.279 0.000 0.863 1032 R HN 0.262 nan 8.270 nan 0.000 0.442 1033 F N 0.396 120.294 119.950 -0.086 0.000 2.186 1033 F HA -0.116 4.411 4.527 0.000 0.000 0.299 1033 F C 2.198 177.912 175.800 -0.144 0.000 1.090 1033 F CA 0.436 58.380 58.000 -0.093 0.000 1.307 1033 F CB -0.489 38.494 39.000 -0.028 0.000 1.019 1033 F HN 0.021 nan 8.300 nan 0.000 0.489 1034 I N -0.849 119.694 120.570 -0.045 0.000 2.315 1034 I HA -0.211 3.959 4.170 0.000 0.000 0.248 1034 I C 2.354 178.538 176.117 0.111 0.000 1.117 1034 I CA 1.023 62.311 61.300 -0.021 0.000 1.404 1034 I CB -1.491 36.378 38.000 -0.218 0.000 1.071 1034 I HN 0.053 nan 8.210 nan 0.000 0.419 1035 S N 1.144 116.864 115.700 0.035 0.000 2.356 1035 S HA -0.153 4.317 4.470 0.000 0.000 0.223 1035 S C 1.988 176.581 174.600 -0.011 0.000 1.032 1035 S CA 1.040 59.270 58.200 0.049 0.000 1.005 1035 S CB -0.464 62.750 63.200 0.024 0.000 0.867 1035 S HN 0.339 nan 8.310 nan 0.000 0.449 1036 L N 1.944 123.139 121.223 -0.045 0.000 2.042 1036 L HA -0.041 4.299 4.340 0.000 0.000 0.210 1036 L C 1.952 178.591 176.870 -0.386 0.000 1.076 1036 L CA 1.629 56.370 54.840 -0.164 0.000 0.749 1036 L CB -0.733 41.292 42.059 -0.057 0.000 0.893 1036 L HN 0.288 nan 8.230 nan 0.000 0.432 1037 L N -1.648 119.388 121.223 -0.312 0.000 2.046 1037 L HA -0.195 4.145 4.340 0.000 0.000 0.208 1037 L C 1.643 178.049 176.870 -0.774 0.000 1.077 1037 L CA 1.393 55.892 54.840 -0.569 0.000 0.747 1037 L CB -0.313 41.380 42.059 -0.612 0.000 0.896 1037 L HN 0.231 nan 8.230 nan 0.000 0.432 1038 F N -2.438 117.387 119.950 -0.208 0.000 2.653 1038 F HA 0.231 4.758 4.527 0.000 0.000 0.304 1038 F C -0.011 175.848 175.800 0.098 0.000 1.092 1038 F CA -0.587 57.375 58.000 -0.063 0.000 1.279 1038 F CB 0.070 39.063 39.000 -0.012 0.000 1.044 1038 F HN -0.173 nan 8.300 nan 0.000 0.564 1039 F N 0.900 120.920 119.950 0.116 0.000 3.071 1039 F HA -0.127 4.400 4.527 0.000 0.000 0.295 1039 F C 1.201 177.055 175.800 0.090 0.000 0.919 1039 F CA 0.679 58.730 58.000 0.085 0.000 1.050 1039 F CB -1.408 37.637 39.000 0.074 0.000 1.040 1039 F HN 0.255 nan 8.300 nan 0.000 0.692 1040 G N -1.990 106.933 108.800 0.205 0.000 3.302 1040 G HA2 0.216 4.176 3.960 0.000 0.000 0.216 1040 G HA3 0.216 4.176 3.960 0.000 0.000 0.216 1040 G C 0.920 175.874 174.900 0.091 0.000 1.008 1040 G CA -0.084 45.102 45.100 0.143 0.000 0.852 1040 G HN 1.012 nan 8.290 nan 0.000 0.485 1041 G N -0.036 108.817 108.800 0.088 0.000 2.421 1041 G HA2 0.486 4.446 3.960 0.000 0.000 0.238 1041 G HA3 0.486 4.446 3.960 0.000 0.000 0.238 1041 G C -0.045 174.858 174.900 0.004 0.000 1.544 1041 G CA 0.739 45.849 45.100 0.016 0.000 1.044 1041 G HN 0.529 nan 8.290 nan 0.000 0.537 1042 E N -2.472 117.711 120.200 -0.029 0.000 2.412 1042 E HA 0.528 4.878 4.350 0.000 0.000 0.279 1042 E C -0.901 175.676 176.600 -0.039 0.000 0.984 1042 E CA -0.816 55.570 56.400 -0.023 0.000 0.788 1042 E CB 2.111 31.810 29.700 -0.002 0.000 1.277 1042 E HN 0.688 nan 8.360 nan 0.000 0.455 1043 G N 1.127 109.912 108.800 -0.025 0.000 2.617 1043 G HA2 0.668 4.628 3.960 0.000 0.000 0.306 1043 G HA3 0.668 4.628 3.960 0.000 0.000 0.306 1043 G C -1.038 174.017 174.900 0.259 0.000 1.360 1043 G CA -0.556 44.568 45.100 0.039 0.000 0.983 1043 G HN 0.232 nan 8.290 nan 0.000 0.496 1044 R N 1.094 121.796 120.500 0.337 0.000 2.686 1044 R HA 0.695 5.035 4.340 0.000 0.000 0.283 1044 R C -0.664 175.710 176.300 0.123 0.000 0.978 1044 R CA -0.680 55.550 56.100 0.218 0.000 0.897 1044 R CB 2.475 32.844 30.300 0.114 0.000 1.192 1044 R HN 0.388 nan 8.270 nan 0.000 0.457 1061 I N 1.686 122.240 120.570 -0.026 0.000 2.441 1061 I HA 0.412 4.582 4.170 0.000 0.000 0.295 1061 I C -0.299 175.852 176.117 0.057 0.000 0.994 1061 I CA -0.575 60.728 61.300 0.005 0.000 1.144 1061 I CB 1.987 39.996 38.000 0.015 0.000 1.314 1061 I HN 0.258 nan 8.210 nan 0.000 0.445 1062 S N 6.545 122.304 115.700 0.099 0.000 2.502 1062 S HA 0.642 5.112 4.470 0.000 0.000 0.304 1062 S C -0.519 174.136 174.600 0.091 0.000 1.097 1062 S CA -0.476 57.768 58.200 0.074 0.000 1.045 1062 S CB 1.460 64.692 63.200 0.054 0.000 1.019 1062 S HN 0.354 nan 8.310 nan 0.000 0.481 1063 I N 3.010 123.593 120.570 0.021 0.000 2.439 1063 I HA 0.417 4.587 4.170 0.000 0.000 0.285 1063 I C -0.137 175.909 176.117 -0.119 0.000 1.021 1063 I CA -0.440 60.828 61.300 -0.054 0.000 1.091 1063 I CB 1.535 39.473 38.000 -0.104 0.000 1.242 1063 I HN 0.354 nan 8.210 nan 0.000 0.439 1064 R N 6.171 126.602 120.500 -0.115 0.000 2.246 1064 R HA 0.412 4.753 4.340 0.000 0.000 0.332 1064 R C -0.663 175.544 176.300 -0.155 0.000 0.974 1064 R CA -0.739 55.296 56.100 -0.108 0.000 0.837 1064 R CB 1.007 31.277 30.300 -0.049 0.000 1.145 1064 R HN 0.431 nan 8.270 nan 0.000 0.467 1065 K N 5.042 125.324 120.400 -0.197 0.000 2.219 1065 K HA 0.147 4.467 4.320 0.000 0.000 0.258 1065 K C -1.484 175.087 176.600 -0.048 0.000 1.008 1065 K CA -1.367 54.810 56.287 -0.183 0.000 0.928 1065 K CB 0.537 32.927 32.500 -0.183 0.000 0.983 1065 K HN 0.347 nan 8.250 nan 0.000 0.484 1066 P HA -0.255 nan 4.420 nan 0.000 0.207 1066 P C 0.867 178.185 177.300 0.029 0.000 0.954 1066 P CA 1.871 65.000 63.100 0.048 0.000 0.990 1066 P CB -0.141 31.617 31.700 0.098 0.000 0.721 1067 G N -0.801 108.020 108.800 0.036 0.000 2.807 1067 G HA2 -0.103 3.857 3.960 0.000 0.000 0.207 1067 G HA3 -0.103 3.857 3.960 0.000 0.000 0.207 1067 G C 1.063 175.970 174.900 0.012 0.000 1.151 1067 G CA 0.080 45.194 45.100 0.024 0.000 0.800 1067 G HN 0.232 nan 8.290 nan 0.000 0.523 1068 R N -1.075 119.426 120.500 0.002 0.000 2.867 1068 R HA 0.604 4.944 4.340 0.000 0.000 0.227 1068 R C -0.317 175.975 176.300 -0.014 0.000 1.372 1068 R CA -0.896 55.199 56.100 -0.009 0.000 1.083 1068 R CB 0.904 31.191 30.300 -0.022 0.000 1.596 1068 R HN 0.088 nan 8.270 nan 0.000 0.522 1069 R N 0.071 120.561 120.500 -0.017 0.000 2.758 1069 R HA 0.139 4.479 4.340 0.000 0.000 0.265 1069 R C -0.718 175.568 176.300 -0.023 0.000 1.016 1069 R CA -0.516 55.576 56.100 -0.014 0.000 1.040 1069 R CB 0.883 31.178 30.300 -0.008 0.000 1.152 1069 R HN 0.447 nan 8.270 nan 0.000 0.503 1070 D N 0.723 121.114 120.400 -0.016 0.000 2.429 1070 D HA -0.047 4.593 4.640 0.000 0.000 0.233 1070 D C -0.800 175.487 176.300 -0.021 0.000 1.202 1070 D CA 1.402 55.392 54.000 -0.017 0.000 0.879 1070 D CB 0.576 41.373 40.800 -0.004 0.000 1.212 1070 D HN 0.284 nan 8.370 nan 0.000 0.465 1071 Q N 0.240 120.027 119.800 -0.022 0.000 2.426 1071 Q HA 0.297 4.637 4.340 0.000 0.000 0.278 1071 Q C -1.524 174.470 176.000 -0.009 0.000 1.007 1071 Q CA -0.926 54.864 55.803 -0.022 0.000 0.850 1071 Q CB 1.340 30.052 28.738 -0.044 0.000 1.427 1071 Q HN 0.123 nan 8.270 nan 0.000 0.391 1072 K N 1.651 122.049 120.400 -0.003 0.000 2.201 1072 K HA 0.198 4.518 4.320 0.000 0.000 0.278 1072 K C 0.601 177.207 176.600 0.009 0.000 1.027 1072 K CA -0.373 55.918 56.287 0.007 0.000 0.909 1072 K CB 1.011 33.514 32.500 0.006 0.000 1.062 1072 K HN 0.560 nan 8.250 nan 0.000 0.465 1073 L N 2.745 123.981 121.223 0.021 0.000 2.151 1073 L HA -0.272 4.068 4.340 0.000 0.000 0.215 1073 L C 1.880 178.762 176.870 0.021 0.000 1.084 1073 L CA 2.053 56.911 54.840 0.030 0.000 0.764 1073 L CB -0.917 41.167 42.059 0.042 0.000 0.891 1073 L HN 0.840 nan 8.230 nan 0.000 0.435 1074 S N -0.163 115.545 115.700 0.014 0.000 2.369 1074 S HA -0.156 4.315 4.470 0.000 0.000 0.225 1074 S C 1.524 176.130 174.600 0.011 0.000 1.043 1074 S CA 1.732 59.939 58.200 0.011 0.000 1.074 1074 S CB -0.553 62.651 63.200 0.007 0.000 0.962 1074 S HN 0.493 nan 8.310 nan 0.000 0.433 1075 L N 0.972 122.201 121.223 0.008 0.000 2.888 1075 L HA 0.515 4.855 4.340 0.000 0.000 0.237 1075 L C -0.185 176.690 176.870 0.009 0.000 1.288 1075 L CA -0.010 54.835 54.840 0.008 0.000 1.110 1075 L CB -1.696 40.366 42.059 0.005 0.000 1.441 1075 L HN 0.257 nan 8.230 nan 0.000 0.474 1076 L N 0.186 121.417 121.223 0.014 0.000 2.358 1076 L HA 0.555 4.895 4.340 0.000 0.000 0.268 1076 L C 1.034 177.922 176.870 0.030 0.000 1.032 1076 L CA 0.141 54.992 54.840 0.019 0.000 0.805 1076 L CB 1.848 43.921 42.059 0.023 0.000 1.253 1076 L HN 0.326 nan 8.230 nan 0.000 0.452 1077 S N 0.613 116.338 115.700 0.043 0.000 2.580 1077 S HA 0.166 4.636 4.470 0.000 0.000 0.261 1077 S C 1.246 175.869 174.600 0.038 0.000 1.366 1077 S CA 0.361 58.589 58.200 0.046 0.000 0.996 1077 S CB 0.590 63.828 63.200 0.064 0.000 0.902 1077 S HN 0.842 nan 8.310 nan 0.000 0.566 1078 G N 1.543 110.361 108.800 0.030 0.000 2.394 1078 G HA2 0.058 4.018 3.960 0.000 0.000 0.214 1078 G HA3 0.058 4.018 3.960 0.000 0.000 0.214 1078 G C 1.378 176.286 174.900 0.013 0.000 1.176 1078 G CA 0.566 45.678 45.100 0.020 0.000 0.786 1078 G HN 0.951 nan 8.290 nan 0.000 0.533 1079 G N 0.053 108.861 108.800 0.014 0.000 2.484 1079 G HA2 -0.031 3.929 3.960 0.000 0.000 0.218 1079 G HA3 -0.031 3.929 3.960 0.000 0.000 0.218 1079 G C 1.515 176.412 174.900 -0.004 0.000 1.130 1079 G CA 0.982 46.079 45.100 -0.004 0.000 0.784 1079 G HN 0.504 nan 8.290 nan 0.000 0.543 1080 E N 0.188 120.409 120.200 0.035 0.000 2.072 1080 E HA -0.007 4.343 4.350 0.000 0.000 0.190 1080 E C 2.425 179.075 176.600 0.082 0.000 0.982 1080 E CA 0.628 57.078 56.400 0.083 0.000 0.803 1080 E CB 0.037 29.826 29.700 0.148 0.000 0.755 1080 E HN 0.309 nan 8.360 nan 0.000 0.453 1081 K N 0.209 120.643 120.400 0.056 0.000 2.074 1081 K HA -0.185 4.135 4.320 0.000 0.000 0.209 1081 K C 2.122 178.734 176.600 0.021 0.000 1.048 1081 K CA 1.153 57.469 56.287 0.048 0.000 0.926 1081 K CB -0.166 32.352 32.500 0.029 0.000 0.713 1081 K HN 0.081 nan 8.250 nan 0.000 0.444 1082 A N 1.249 124.060 122.820 -0.015 0.000 1.908 1082 A HA -0.183 4.137 4.320 0.000 0.000 0.218 1082 A C 2.067 179.593 177.584 -0.098 0.000 1.181 1082 A CA 1.290 53.286 52.037 -0.068 0.000 0.627 1082 A CB -0.533 18.410 19.000 -0.096 0.000 0.818 1082 A HN 0.121 nan 8.150 nan 0.000 0.445 1083 L N -0.358 120.819 121.223 -0.077 0.000 1.970 1083 L HA -0.153 4.187 4.340 0.000 0.000 0.212 1083 L C 2.724 179.586 176.870 -0.014 0.000 1.071 1083 L CA 2.170 56.957 54.840 -0.088 0.000 0.751 1083 L CB -0.821 41.179 42.059 -0.098 0.000 0.889 1083 L HN 0.349 nan 8.230 nan 0.000 0.432 1084 V N -0.638 119.325 119.914 0.081 0.000 2.594 1084 V HA -0.152 3.968 4.120 0.000 0.000 0.253 1084 V C 2.231 178.434 176.094 0.182 0.000 1.069 1084 V CA 1.950 64.357 62.300 0.178 0.000 1.082 1084 V CB -0.891 31.080 31.823 0.246 0.000 0.680 1084 V HN 0.484 nan 8.190 nan 0.000 0.469 1085 G N 0.018 108.858 108.800 0.067 0.000 2.404 1085 G HA2 -0.190 3.770 3.960 0.000 0.000 0.215 1085 G HA3 -0.190 3.770 3.960 0.000 0.000 0.215 1085 G C 1.539 176.420 174.900 -0.033 0.000 1.174 1085 G CA 1.123 46.237 45.100 0.023 0.000 0.780 1085 G HN 0.538 nan 8.290 nan 0.000 0.537 1086 L N 0.762 121.904 121.223 -0.135 0.000 2.083 1086 L HA -0.082 4.258 4.340 0.000 0.000 0.209 1086 L C 3.387 180.078 176.870 -0.299 0.000 1.083 1086 L CA 0.963 55.606 54.840 -0.328 0.000 0.752 1086 L CB -0.312 41.505 42.059 -0.404 0.000 0.899 1086 L HN 0.316 nan 8.230 nan 0.000 0.433 1087 A N -0.308 122.509 122.820 -0.004 0.000 1.933 1087 A HA -0.194 4.126 4.320 0.000 0.000 0.218 1087 A C 2.300 180.148 177.584 0.441 0.000 1.175 1087 A CA 1.350 53.520 52.037 0.221 0.000 0.628 1087 A CB -0.586 18.534 19.000 0.200 0.000 0.814 1087 A HN 0.391 nan 8.150 nan 0.000 0.444 1088 L N -0.787 120.668 121.223 0.387 0.000 2.027 1088 L HA -0.108 4.232 4.340 0.000 0.000 0.206 1088 L C 2.535 179.517 176.870 0.185 0.000 1.074 1088 L CA 1.581 56.601 54.840 0.299 0.000 0.745 1088 L CB -0.292 41.809 42.059 0.071 0.000 0.898 1088 L HN 0.545 nan 8.230 nan 0.000 0.433 1089 L N -0.935 120.331 121.223 0.071 0.000 2.013 1089 L HA -0.315 4.025 4.340 0.000 0.000 0.212 1089 L C 2.560 179.537 176.870 0.179 0.000 1.073 1089 L CA 1.701 56.574 54.840 0.055 0.000 0.753 1089 L CB -0.345 41.671 42.059 -0.071 0.000 0.890 1089 L HN 0.145 nan 8.230 nan 0.000 0.432 1090 F N 0.224 120.250 119.950 0.127 0.000 2.161 1090 F HA -0.186 4.341 4.527 0.000 0.000 0.300 1090 F C 2.622 178.614 175.800 0.321 0.000 1.089 1090 F CA 0.876 58.942 58.000 0.110 0.000 1.282 1090 F CB -1.419 37.506 39.000 -0.126 0.000 1.010 1090 F HN 0.188 nan 8.300 nan 0.000 0.485 1091 A N -0.010 123.175 122.820 0.607 0.000 1.898 1091 A HA -0.093 4.227 4.320 0.000 0.000 0.216 1091 A C 2.253 179.970 177.584 0.222 0.000 1.181 1091 A CA 1.039 53.337 52.037 0.435 0.000 0.620 1091 A CB -1.070 18.164 19.000 0.389 0.000 0.819 1091 A HN 0.351 nan 8.150 nan 0.000 0.442 1092 L N -0.745 120.580 121.223 0.170 0.000 2.450 1092 L HA -0.113 4.227 4.340 0.000 0.000 0.224 1092 L C 2.343 179.272 176.870 0.098 0.000 1.149 1092 L CA 0.619 55.510 54.840 0.085 0.000 0.816 1092 L CB -0.450 41.644 42.059 0.058 0.000 0.932 1092 L HN 0.436 nan 8.230 nan 0.000 0.449 1093 M N -0.762 118.924 119.600 0.144 0.000 2.629 1093 M HA -0.182 4.298 4.480 0.000 0.000 0.257 1093 M C 1.743 178.108 176.300 0.108 0.000 1.071 1093 M CA 0.957 56.332 55.300 0.125 0.000 1.077 1093 M CB -0.116 32.498 32.600 0.023 0.000 1.423 1093 M HN 0.103 nan 8.290 nan 0.000 0.508 1094 E N 1.024 121.278 120.200 0.090 0.000 2.208 1094 E HA -0.091 4.259 4.350 0.000 0.000 0.193 1094 E C 1.459 178.078 176.600 0.032 0.000 0.988 1094 E CA 0.873 57.309 56.400 0.059 0.000 0.828 1094 E CB 0.036 29.764 29.700 0.046 0.000 0.763 1094 E HN 0.720 nan 8.360 nan 0.000 0.478 1095 I N -3.881 116.695 120.570 0.011 0.000 4.154 1095 I HA 0.328 4.498 4.170 0.000 0.000 0.334 1095 I C -0.033 176.032 176.117 -0.086 0.000 1.371 1095 I CA -0.204 61.080 61.300 -0.027 0.000 1.110 1095 I CB 0.569 38.548 38.000 -0.036 0.000 1.085 1095 I HN -0.211 nan 8.210 nan 0.000 0.398 1096 K N 2.519 122.883 120.400 -0.059 0.000 3.163 1096 K HA 0.450 4.770 4.320 0.000 0.000 0.186 1096 K C -2.581 174.137 176.600 0.197 0.000 1.111 1096 K CA -1.617 54.559 56.287 -0.185 0.000 0.918 1096 K CB 0.893 33.252 32.500 -0.235 0.000 1.059 1096 K HN 0.106 nan 8.250 nan 0.000 0.558 1097 P HA 0.033 nan 4.420 nan 0.000 0.269 1097 P C -0.501 176.961 177.300 0.270 0.000 1.217 1097 P CA -0.004 63.220 63.100 0.208 0.000 0.783 1097 P CB 0.940 32.704 31.700 0.106 0.000 0.898 1098 S N 0.749 116.556 115.700 0.178 0.000 2.608 1098 S HA 0.306 4.776 4.470 0.000 0.000 0.285 1098 S C -2.212 172.392 174.600 0.008 0.000 1.108 1098 S CA -0.913 57.293 58.200 0.009 0.000 0.858 1098 S CB 0.543 63.645 63.200 -0.163 0.000 1.077 1098 S HN 0.236 nan 8.310 nan 0.000 0.450 1099 P HA 0.090 nan 4.420 nan 0.000 0.215 1099 P C 0.302 177.681 177.300 0.132 0.000 1.157 1099 P CA 1.388 64.543 63.100 0.091 0.000 0.868 1099 P CB -0.240 31.598 31.700 0.229 0.000 0.788 1100 F N -2.786 117.173 119.950 0.016 0.000 2.629 1100 F HA 0.733 5.260 4.527 0.000 0.000 0.316 1100 F C -1.237 174.539 175.800 -0.040 0.000 1.081 1100 F CA -2.201 55.769 58.000 -0.051 0.000 0.954 1100 F CB 0.604 39.547 39.000 -0.095 0.000 1.337 1100 F HN -0.297 nan 8.300 nan 0.000 0.474 1101 Y N 0.838 121.198 120.300 0.100 0.000 2.462 1101 Y HA 0.692 5.242 4.550 0.000 0.000 0.346 1101 Y C -1.007 175.090 175.900 0.329 0.000 0.976 1101 Y CA -1.168 57.004 58.100 0.120 0.000 1.044 1101 Y CB 2.518 40.973 38.460 -0.010 0.000 1.230 1101 Y HN 0.626 nan 8.280 nan 0.000 0.455 1102 V N 5.591 125.748 119.914 0.404 0.000 2.384 1102 V HA 0.381 4.502 4.120 0.000 0.000 0.287 1102 V C -0.578 175.726 176.094 0.350 0.000 1.020 1102 V CA -0.833 61.677 62.300 0.350 0.000 0.850 1102 V CB 1.385 33.356 31.823 0.248 0.000 0.987 1102 V HN 0.531 nan 8.190 nan 0.000 0.436 1103 L N 4.122 125.561 121.223 0.361 0.000 2.283 1103 L HA 0.469 4.809 4.340 0.000 0.000 0.281 1103 L C -0.333 176.669 176.870 0.219 0.000 1.033 1103 L CA -0.373 54.653 54.840 0.310 0.000 0.848 1103 L CB 1.178 43.464 42.059 0.378 0.000 1.226 1103 L HN 0.544 nan 8.230 nan 0.000 0.429 1104 D N 5.225 125.724 120.400 0.165 0.000 2.441 1104 D HA 0.047 4.687 4.640 0.000 0.000 0.221 1104 D C 0.205 176.563 176.300 0.096 0.000 1.156 1104 D CA 0.051 54.126 54.000 0.124 0.000 0.896 1104 D CB 0.458 41.317 40.800 0.098 0.000 1.028 1104 D HN 0.347 nan 8.370 nan 0.000 0.509 1105 E N 2.299 122.565 120.200 0.109 0.000 2.240 1105 E HA -0.121 4.229 4.350 0.000 0.000 0.194 1105 E C 0.045 176.674 176.600 0.049 0.000 1.385 1105 E CA 0.298 56.756 56.400 0.097 0.000 0.686 1105 E CB -1.278 28.465 29.700 0.072 0.000 1.125 1105 E HN 0.304 nan 8.360 nan 0.000 0.359 1106 V N -0.031 119.894 119.914 0.018 0.000 3.249 1106 V HA 0.013 4.133 4.120 0.000 0.000 0.338 1106 V C 1.253 177.215 176.094 -0.219 0.000 1.363 1106 V CA 0.859 63.102 62.300 -0.094 0.000 1.205 1106 V CB -0.031 31.715 31.823 -0.128 0.000 1.164 1106 V HN 0.333 nan 8.190 nan 0.000 0.458 1107 D N -1.461 118.870 120.400 -0.115 0.000 2.535 1107 D HA 0.081 4.721 4.640 0.000 0.000 0.229 1107 D C 1.192 177.459 176.300 -0.056 0.000 1.238 1107 D CA 0.220 54.134 54.000 -0.142 0.000 0.824 1107 D CB 0.710 41.480 40.800 -0.050 0.000 1.045 1107 D HN 0.306 nan 8.370 nan 0.000 0.500 1108 S N 2.411 118.102 115.700 -0.016 0.000 2.344 1108 S HA -0.074 4.396 4.470 0.000 0.000 0.217 1108 S C -0.338 174.256 174.600 -0.009 0.000 1.033 1108 S CA 1.106 59.320 58.200 0.023 0.000 1.017 1108 S CB -1.287 61.934 63.200 0.035 0.000 0.941 1108 S HN 0.372 nan 8.310 nan 0.000 0.430 1109 P HA 0.060 nan 4.420 nan 0.000 0.231 1109 P C -0.303 176.974 177.300 -0.038 0.000 1.158 1109 P CA 0.536 63.618 63.100 -0.031 0.000 0.763 1109 P CB -0.151 31.525 31.700 -0.040 0.000 0.805 1110 L N 2.088 123.276 121.223 -0.059 0.000 2.281 1110 L HA 0.166 4.506 4.340 0.000 0.000 0.285 1110 L C 0.808 177.669 176.870 -0.016 0.000 1.074 1110 L CA -0.253 54.555 54.840 -0.053 0.000 0.817 1110 L CB 0.268 42.274 42.059 -0.089 0.000 1.168 1110 L HN -0.004 nan 8.230 nan 0.000 0.434 1111 D N 0.399 120.804 120.400 0.008 0.000 2.478 1111 D HA 0.140 4.780 4.640 0.000 0.000 0.269 1111 D C 0.487 176.818 176.300 0.052 0.000 1.232 1111 D CA -0.505 53.514 54.000 0.032 0.000 1.059 1111 D CB 0.675 41.507 40.800 0.054 0.000 1.104 1111 D HN 0.363 nan 8.370 nan 0.000 0.566 1112 D N -1.681 118.759 120.400 0.067 0.000 2.149 1112 D HA -0.192 4.448 4.640 0.000 0.000 0.198 1112 D C 1.378 177.775 176.300 0.161 0.000 0.990 1112 D CA 1.046 55.097 54.000 0.085 0.000 0.839 1112 D CB -0.299 40.540 40.800 0.064 0.000 0.948 1112 D HN 0.397 nan 8.370 nan 0.000 0.460 1113 Y N 1.742 122.050 120.300 0.013 0.000 2.184 1113 Y HA -0.087 4.463 4.550 0.000 0.000 0.290 1113 Y C 1.870 177.777 175.900 0.011 0.000 1.129 1113 Y CA 1.099 59.211 58.100 0.019 0.000 1.144 1113 Y CB -0.510 37.967 38.460 0.027 0.000 0.995 1113 Y HN -0.071 nan 8.280 nan 0.000 0.513 1114 N N 0.496 119.180 118.700 -0.027 0.000 2.188 1114 N HA -0.138 4.602 4.740 0.000 0.000 0.184 1114 N C 2.006 177.483 175.510 -0.055 0.000 1.018 1114 N CA 1.316 54.273 53.050 -0.155 0.000 0.858 1114 N CB -0.608 37.818 38.487 -0.103 0.000 0.989 1114 N HN 0.434 nan 8.380 nan 0.000 0.426 1115 A N 1.189 124.023 122.820 0.023 0.000 1.908 1115 A HA -0.195 4.125 4.320 0.000 0.000 0.218 1115 A C 2.186 179.817 177.584 0.078 0.000 1.181 1115 A CA 1.745 53.830 52.037 0.081 0.000 0.627 1115 A CB -0.572 18.469 19.000 0.068 0.000 0.818 1115 A HN 0.266 nan 8.150 nan 0.000 0.445 1116 E N -0.144 120.093 120.200 0.061 0.000 2.204 1116 E HA -0.148 4.202 4.350 0.000 0.000 0.195 1116 E C 2.128 178.721 176.600 -0.012 0.000 0.990 1116 E CA 1.321 57.753 56.400 0.052 0.000 0.821 1116 E CB -0.147 29.633 29.700 0.134 0.000 0.750 1116 E HN 0.635 nan 8.360 nan 0.000 0.477 1117 R N -1.094 119.360 120.500 -0.076 0.000 2.075 1117 R HA -0.028 4.312 4.340 0.000 0.000 0.226 1117 R C 2.111 178.355 176.300 -0.094 0.000 1.114 1117 R CA 1.117 57.114 56.100 -0.172 0.000 0.972 1117 R CB -0.439 29.661 30.300 -0.332 0.000 0.869 1117 R HN 0.213 nan 8.270 nan 0.000 0.437 1118 F N 2.575 122.420 119.950 -0.175 0.000 2.216 1118 F HA -0.171 4.356 4.527 0.000 0.000 0.300 1118 F C 2.139 177.869 175.800 -0.117 0.000 1.085 1118 F CA 1.418 59.336 58.000 -0.136 0.000 1.326 1118 F CB -0.153 38.782 39.000 -0.109 0.000 1.027 1118 F HN -0.171 nan 8.300 nan 0.000 0.497 1119 K N 0.301 120.577 120.400 -0.207 0.000 2.057 1119 K HA -0.225 4.095 4.320 0.000 0.000 0.207 1119 K C 2.491 178.926 176.600 -0.276 0.000 1.049 1119 K CA 1.451 57.567 56.287 -0.285 0.000 0.931 1119 K CB -0.300 32.125 32.500 -0.125 0.000 0.714 1119 K HN 0.262 nan 8.250 nan 0.000 0.440 1120 R N 0.627 121.006 120.500 -0.202 0.000 2.115 1120 R HA -0.020 4.320 4.340 0.000 0.000 0.230 1120 R C 2.368 178.522 176.300 -0.244 0.000 1.111 1120 R CA 0.762 56.748 56.100 -0.189 0.000 0.976 1120 R CB -0.097 30.106 30.300 -0.162 0.000 0.870 1120 R HN 0.285 nan 8.270 nan 0.000 0.445 1121 L N 0.456 121.514 121.223 -0.276 0.000 2.044 1121 L HA -0.128 4.212 4.340 0.000 0.000 0.205 1121 L C 2.226 178.815 176.870 -0.468 0.000 1.075 1121 L CA 1.088 55.745 54.840 -0.305 0.000 0.747 1121 L CB -0.237 41.733 42.059 -0.148 0.000 0.903 1121 L HN 0.347 nan 8.230 nan 0.000 0.435 1122 L N -0.019 120.864 121.223 -0.568 0.000 2.043 1122 L HA -0.312 4.028 4.340 0.000 0.000 0.212 1122 L C 2.624 179.165 176.870 -0.548 0.000 1.075 1122 L CA 1.657 56.057 54.840 -0.734 0.000 0.752 1122 L CB -0.264 41.303 42.059 -0.820 0.000 0.891 1122 L HN 0.284 nan 8.230 nan 0.000 0.432 1123 K N -0.955 119.219 120.400 -0.376 0.000 2.211 1123 K HA -0.173 4.147 4.320 0.000 0.000 0.203 1123 K C 1.970 178.439 176.600 -0.218 0.000 1.050 1123 K CA 0.719 56.857 56.287 -0.248 0.000 0.945 1123 K CB 0.017 32.411 32.500 -0.178 0.000 0.732 1123 K HN 0.256 nan 8.250 nan 0.000 0.451 1124 E N 1.212 121.261 120.200 -0.252 0.000 2.046 1124 E HA -0.104 4.246 4.350 0.000 0.000 0.190 1124 E C 1.540 178.025 176.600 -0.191 0.000 0.982 1124 E CA 1.158 57.448 56.400 -0.183 0.000 0.800 1124 E CB -0.024 29.585 29.700 -0.152 0.000 0.756 1124 E HN 0.239 nan 8.360 nan 0.000 0.449 1125 N N 0.393 118.883 118.700 -0.349 0.000 2.188 1125 N HA -0.132 4.608 4.740 0.000 0.000 0.184 1125 N C 1.733 177.243 175.510 0.000 0.000 1.018 1125 N CA 1.501 54.392 53.050 -0.266 0.000 0.858 1125 N CB -0.258 37.815 38.487 -0.690 0.000 0.989 1125 N HN 0.076 nan 8.380 nan 0.000 0.426 1126 S N 0.348 116.030 115.700 -0.029 0.000 2.528 1126 S HA -0.114 4.356 4.470 0.000 0.000 0.244 1126 S C 1.423 176.022 174.600 -0.002 0.000 0.982 1126 S CA 0.856 59.130 58.200 0.123 0.000 0.953 1126 S CB -0.259 62.953 63.200 0.019 0.000 0.754 1126 S HN 0.266 nan 8.310 nan 0.000 0.529 1127 K N -0.105 120.218 120.400 -0.129 0.000 2.217 1127 K HA 0.030 4.351 4.320 0.000 0.000 0.202 1127 K C 1.169 177.457 176.600 -0.520 0.000 1.051 1127 K CA 1.111 57.200 56.287 -0.330 0.000 0.952 1127 K CB -0.088 32.144 32.500 -0.446 0.000 0.736 1127 K HN 0.563 nan 8.250 nan 0.000 0.453 1128 H N -1.343 117.755 119.070 0.046 0.000 3.233 1128 H HA 0.229 4.785 4.556 0.000 0.000 0.263 1128 H C -0.246 175.099 175.328 0.029 0.000 1.168 1128 H CA 0.162 56.234 56.048 0.040 0.000 1.159 1128 H CB 1.356 31.142 29.762 0.039 0.000 1.593 1128 H HN -0.099 nan 8.280 nan 0.000 0.580 1129 T N 1.688 116.295 114.554 0.090 0.000 2.933 1129 T HA 0.289 4.639 4.350 0.000 0.000 0.305 1129 T C -0.403 174.232 174.700 -0.108 0.000 1.092 1129 T CA -0.886 61.184 62.100 -0.050 0.000 1.008 1129 T CB 2.999 71.739 68.868 -0.213 0.000 1.102 1129 T HN 0.234 nan 8.240 nan 0.000 0.469 1130 Q N 1.960 121.684 119.800 -0.128 0.000 2.245 1130 Q HA 0.724 5.064 4.340 0.000 0.000 0.256 1130 Q C -1.537 174.374 176.000 -0.148 0.000 0.942 1130 Q CA -0.651 55.146 55.803 -0.010 0.000 0.896 1130 Q CB 0.991 29.778 28.738 0.081 0.000 1.272 1130 Q HN 0.471 nan 8.270 nan 0.000 0.442 1131 F N 1.783 121.820 119.950 0.145 0.000 2.508 1131 F HA 0.526 5.053 4.527 0.000 0.000 0.325 1131 F C -0.279 175.616 175.800 0.159 0.000 1.090 1131 F CA -1.100 57.016 58.000 0.193 0.000 0.945 1131 F CB 1.673 40.772 39.000 0.165 0.000 1.156 1131 F HN 0.460 nan 8.300 nan 0.000 0.463 1132 I N 3.889 124.661 120.570 0.338 0.000 2.371 1132 I HA 0.319 4.489 4.170 0.000 0.000 0.282 1132 I C -1.015 175.271 176.117 0.282 0.000 1.031 1132 I CA -0.665 60.784 61.300 0.248 0.000 1.180 1132 I CB 1.101 39.154 38.000 0.088 0.000 1.336 1132 I HN 0.204 nan 8.210 nan 0.000 0.467 1133 V N 7.493 127.563 119.914 0.261 0.000 2.370 1133 V HA 0.350 4.470 4.120 0.000 0.000 0.279 1133 V C 0.127 176.339 176.094 0.196 0.000 1.029 1133 V CA -0.583 61.860 62.300 0.238 0.000 0.870 1133 V CB 1.994 33.940 31.823 0.206 0.000 0.984 1133 V HN 0.560 nan 8.190 nan 0.000 0.451 1134 I N 4.752 125.435 120.570 0.188 0.000 2.330 1134 I HA 0.709 4.879 4.170 0.000 0.000 0.286 1134 I C -0.377 175.841 176.117 0.167 0.000 1.025 1134 I CA 0.441 61.838 61.300 0.162 0.000 1.197 1134 I CB 1.216 39.301 38.000 0.142 0.000 1.358 1134 I HN 0.700 nan 8.210 nan 0.000 0.467 1135 T N 4.998 119.656 114.554 0.174 0.000 2.864 1135 T HA 0.430 4.780 4.350 0.000 0.000 0.299 1135 T C -0.031 174.812 174.700 0.239 0.000 1.166 1135 T CA -0.442 61.787 62.100 0.215 0.000 1.007 1135 T CB 1.135 70.109 68.868 0.176 0.000 1.219 1135 T HN 0.760 nan 8.240 nan 0.000 0.506 1136 H N 1.556 120.661 119.070 0.058 0.000 2.662 1136 H HA 0.341 4.897 4.556 0.000 0.000 0.268 1136 H C -0.067 175.287 175.328 0.043 0.000 1.152 1136 H CA -0.511 55.565 56.048 0.046 0.000 1.072 1136 H CB -0.642 29.143 29.762 0.038 0.000 1.660 1136 H HN 0.470 nan 8.280 nan 0.000 0.584 1137 N N 1.629 120.214 118.700 -0.193 0.000 2.414 1137 N HA 0.085 4.825 4.740 0.000 0.000 0.256 1137 N C 0.726 176.202 175.510 -0.056 0.000 1.029 1137 N CA -0.396 52.541 53.050 -0.188 0.000 0.948 1137 N CB 1.100 39.518 38.487 -0.115 0.000 1.102 1137 N HN 0.091 nan 8.380 nan 0.000 0.496 1138 K N 2.987 123.356 120.400 -0.052 0.000 2.211 1138 K HA -0.078 4.242 4.320 0.000 0.000 0.204 1138 K C 1.177 177.774 176.600 -0.005 0.000 1.047 1138 K CA 0.874 57.151 56.287 -0.016 0.000 0.935 1138 K CB 0.075 32.566 32.500 -0.014 0.000 0.728 1138 K HN 0.648 nan 8.250 nan 0.000 0.452 1139 I N 0.360 120.929 120.570 -0.001 0.000 2.333 1139 I HA -0.178 3.992 4.170 0.000 0.000 0.246 1139 I C 2.208 178.332 176.117 0.011 0.000 1.106 1139 I CA 1.085 62.391 61.300 0.010 0.000 1.411 1139 I CB -0.778 37.237 38.000 0.026 0.000 1.082 1139 I HN -0.086 nan 8.210 nan 0.000 0.420 1140 V N 0.984 120.917 119.914 0.032 0.000 2.343 1140 V HA -0.281 3.839 4.120 0.000 0.000 0.247 1140 V C 2.566 178.662 176.094 0.003 0.000 1.051 1140 V CA 1.618 63.941 62.300 0.038 0.000 1.036 1140 V CB -0.657 31.245 31.823 0.132 0.000 0.654 1140 V HN 0.343 nan 8.190 nan 0.000 0.451 1141 M N -0.500 119.110 119.600 0.016 0.000 2.426 1141 M HA -0.185 4.295 4.480 0.000 0.000 0.261 1141 M C 2.056 178.350 176.300 -0.011 0.000 1.068 1141 M CA 1.370 56.676 55.300 0.010 0.000 1.066 1141 M CB -0.459 32.150 32.600 0.016 0.000 1.399 1141 M HN 0.366 nan 8.290 nan 0.000 0.449 1142 E N 0.389 120.577 120.200 -0.020 0.000 2.106 1142 E HA -0.108 4.242 4.350 0.000 0.000 0.192 1142 E C 2.152 178.724 176.600 -0.046 0.000 0.984 1142 E CA 1.417 57.800 56.400 -0.029 0.000 0.806 1142 E CB -0.185 29.500 29.700 -0.026 0.000 0.750 1142 E HN 0.562 nan 8.360 nan 0.000 0.458 1143 A N 1.524 124.302 122.820 -0.070 0.000 2.066 1143 A HA 0.132 4.452 4.320 0.000 0.000 0.218 1143 A C 1.470 179.013 177.584 -0.069 0.000 1.157 1143 A CA 0.757 52.734 52.037 -0.099 0.000 0.670 1143 A CB -0.256 18.637 19.000 -0.180 0.000 0.804 1143 A HN 0.182 nan 8.150 nan 0.000 0.453 1144 A N 0.200 122.995 122.820 -0.042 0.000 2.498 1144 A HA 0.345 4.665 4.320 0.000 0.000 0.239 1144 A C 0.218 177.786 177.584 -0.028 0.000 1.068 1144 A CA 0.460 52.484 52.037 -0.021 0.000 0.766 1144 A CB 0.019 19.013 19.000 -0.010 0.000 1.003 1144 A HN 0.400 nan 8.150 nan 0.000 0.497 1145 D N 0.072 120.460 120.400 -0.019 0.000 2.389 1145 D HA 0.271 4.911 4.640 0.000 0.000 0.206 1145 D C -0.130 176.142 176.300 -0.046 0.000 1.055 1145 D CA 0.293 54.278 54.000 -0.025 0.000 0.856 1145 D CB 0.462 41.258 40.800 -0.007 0.000 0.957 1145 D HN 0.337 nan 8.370 nan 0.000 0.509 1146 L N 0.976 122.158 121.223 -0.068 0.000 2.493 1146 L HA 0.457 4.797 4.340 0.000 0.000 0.265 1146 L C -2.002 174.741 176.870 -0.212 0.000 0.954 1146 L CA -0.919 53.828 54.840 -0.156 0.000 0.844 1146 L CB 2.017 43.978 42.059 -0.163 0.000 1.302 1146 L HN -0.137 nan 8.230 nan 0.000 0.405 1147 L N 3.989 125.046 121.223 -0.276 0.000 2.346 1147 L HA 0.635 4.975 4.340 0.000 0.000 0.276 1147 L C -0.977 175.685 176.870 -0.347 0.000 1.006 1147 L CA -0.242 54.467 54.840 -0.219 0.000 0.817 1147 L CB 1.584 43.585 42.059 -0.096 0.000 1.272 1147 L HN 0.491 nan 8.230 nan 0.000 0.421 1148 H N 2.364 121.427 119.070 -0.012 0.000 2.589 1148 H HA 0.650 5.206 4.556 0.000 0.000 0.351 1148 H C -0.378 174.957 175.328 0.011 0.000 1.074 1148 H CA -0.745 55.291 56.048 -0.019 0.000 1.203 1148 H CB 2.082 31.812 29.762 -0.054 0.000 1.558 1148 H HN 0.721 nan 8.280 nan 0.000 0.522 1149 G N 1.460 110.350 108.800 0.150 0.000 2.416 1149 G HA2 0.506 4.466 3.960 0.000 0.000 0.324 1149 G HA3 0.506 4.466 3.960 0.000 0.000 0.324 1149 G C -0.469 174.482 174.900 0.085 0.000 1.194 1149 G CA -0.618 44.540 45.100 0.096 0.000 0.922 1149 G HN 0.438 nan 8.290 nan 0.000 0.467 1150 V N 0.165 120.124 119.914 0.075 0.000 2.555 1150 V HA 0.927 5.047 4.120 0.000 0.000 0.302 1150 V C -0.093 176.008 176.094 0.011 0.000 1.038 1150 V CA -0.651 61.682 62.300 0.055 0.000 0.887 1150 V CB 1.312 33.196 31.823 0.102 0.000 0.991 1150 V HN 1.033 nan 8.190 nan 0.000 0.434 1151 T N 2.025 116.560 114.554 -0.031 0.000 2.949 1151 T HA 0.508 4.858 4.350 0.000 0.000 0.300 1151 T C -0.538 174.107 174.700 -0.092 0.000 0.988 1151 T CA -0.452 61.620 62.100 -0.046 0.000 0.993 1151 T CB 1.437 70.288 68.868 -0.029 0.000 0.984 1151 T HN 1.012 nan 8.240 nan 0.000 0.442 1152 M N 6.042 125.588 119.600 -0.090 0.000 2.557 1152 M HA 0.296 4.776 4.480 0.000 0.000 0.328 1152 M C 0.151 176.406 176.300 -0.076 0.000 1.423 1152 M CA -0.364 54.869 55.300 -0.111 0.000 1.418 1152 M CB -0.191 32.350 32.600 -0.099 0.000 1.381 1152 M HN 0.680 nan 8.290 nan 0.000 0.467 1153 V N 4.624 124.493 119.914 -0.075 0.000 2.270 1153 V HA -0.223 3.897 4.120 0.000 0.000 0.196 1153 V C 1.955 178.024 176.094 -0.041 0.000 0.926 1153 V CA 1.727 63.997 62.300 -0.050 0.000 1.068 1153 V CB -0.692 31.104 31.823 -0.046 0.000 0.681 1153 V HN 0.910 nan 8.190 nan 0.000 0.475 1154 N N 0.608 119.289 118.700 -0.031 0.000 2.073 1154 N HA -0.072 4.668 4.740 0.000 0.000 0.190 1154 N C 1.509 177.005 175.510 -0.024 0.000 1.075 1154 N CA 2.063 55.101 53.050 -0.020 0.000 0.866 1154 N CB -0.484 38.000 38.487 -0.006 0.000 1.051 1154 N HN 0.512 nan 8.380 nan 0.000 0.437 1155 G N 0.794 109.591 108.800 -0.004 0.000 2.748 1155 G HA2 0.167 4.127 3.960 0.000 0.000 0.204 1155 G HA3 0.167 4.127 3.960 0.000 0.000 0.204 1155 G C 0.789 175.688 174.900 -0.002 0.000 1.095 1155 G CA 0.471 45.559 45.100 -0.021 0.000 0.775 1155 G HN 0.401 nan 8.290 nan 0.000 0.531 1156 V N -0.673 119.269 119.914 0.048 0.000 3.441 1156 V HA 0.738 4.859 4.120 0.000 0.000 0.300 1156 V C 0.035 176.046 176.094 -0.137 0.000 1.091 1156 V CA -0.401 61.915 62.300 0.027 0.000 1.099 1156 V CB 1.307 33.132 31.823 0.004 0.000 1.138 1156 V HN 0.072 nan 8.190 nan 0.000 0.471 1157 S N 0.116 115.629 115.700 -0.312 0.000 2.745 1157 S HA 1.017 5.487 4.470 0.000 0.000 0.306 1157 S C -0.294 174.010 174.600 -0.494 0.000 1.137 1157 S CA -0.158 57.743 58.200 -0.497 0.000 0.900 1157 S CB 1.614 64.253 63.200 -0.934 0.000 1.176 1157 S HN 1.892 nan 8.310 nan 0.000 0.520 1158 A N 0.255 122.838 122.820 -0.396 0.000 2.549 1158 A HA 0.689 5.009 4.320 0.000 0.000 0.291 1158 A C -2.185 175.382 177.584 -0.029 0.000 1.034 1158 A CA -0.575 51.365 52.037 -0.161 0.000 0.655 1158 A CB 0.281 19.221 19.000 -0.099 0.000 1.299 1158 A HN 0.545 nan 8.150 nan 0.000 0.427 1159 I N 0.109 120.706 120.570 0.044 0.000 2.530 1159 I HA 0.673 4.843 4.170 0.000 0.000 0.297 1159 I C -0.784 175.354 176.117 0.035 0.000 1.011 1159 I CA -0.728 60.602 61.300 0.050 0.000 1.107 1159 I CB 2.197 40.209 38.000 0.019 0.000 1.285 1159 I HN 0.397 nan 8.210 nan 0.000 0.436 1160 V N 6.843 126.790 119.914 0.054 0.000 2.610 1160 V HA 0.336 4.456 4.120 0.000 0.000 0.298 1160 V C -2.355 173.786 176.094 0.080 0.000 1.067 1160 V CA -1.347 60.984 62.300 0.051 0.000 0.894 1160 V CB 2.125 33.964 31.823 0.028 0.000 1.015 1160 V HN 0.581 nan 8.190 nan 0.000 0.432 1161 P HA 0.113 nan 4.420 nan 0.000 0.261 1161 P C -0.374 176.941 177.300 0.024 0.000 1.203 1161 P CA 0.419 63.565 63.100 0.077 0.000 0.767 1161 P CB 1.080 32.814 31.700 0.056 0.000 0.785 1162 V N 0.738 120.658 119.914 0.010 0.000 2.732 1162 V HA 0.635 4.755 4.120 0.000 0.000 0.310 1162 V C -0.073 176.010 176.094 -0.019 0.000 1.053 1162 V CA -1.073 61.227 62.300 0.001 0.000 0.957 1162 V CB 1.810 33.640 31.823 0.012 0.000 1.018 1162 V HN 0.324 nan 8.190 nan 0.000 0.452 1163 E N 2.345 122.537 120.200 -0.015 0.000 2.166 1163 E HA 0.583 4.933 4.350 0.000 0.000 0.275 1163 E C -0.367 176.225 176.600 -0.014 0.000 0.941 1163 E CA -0.496 55.892 56.400 -0.020 0.000 0.784 1163 E CB 1.771 31.461 29.700 -0.017 0.000 1.115 1163 E HN 0.751 nan 8.360 nan 0.000 0.399 1164 V N 0.000 119.904 119.914 -0.017 0.000 2.409 1164 V HA 0.000 4.120 4.120 0.000 0.000 0.244 1164 V CA 0.000 62.294 62.300 -0.011 0.000 1.235 1164 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 1164 V HN 0.000 nan 8.190 nan 0.000 0.556