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 3oge_1_D DATA FIRST_RESID 2 DATA SEQUENCE GRYIGPVCRL CRREGVKLYL KGERCYSPKC AMERRPYPPG QHGQKRARRP DATA SEQUENCE SDYAVRLREK QKLRRIYGIS ERQFRNLFEE ASKKKGVTGS VFLGLLESRL DATA SEQUENCE DNVVYRLGFA VSRRQARQLV RHGHITVNGR RVDLPSYRVR PGDEIAVAEK DATA SEQUENCE SRNLELIRQN LEAMKGRKVG PWLSLDVEGM KGKFLRLPDR EDLALPVNEQ DATA SEQUENCE LVIEFYSR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.949 174.900 0.081 0.000 0.946 2 G CA 0.000 45.134 45.100 0.056 0.000 0.502 3 R N 0.564 121.106 120.500 0.070 0.000 3.716 3 R HA 0.077 4.417 4.340 -0.000 0.000 0.303 3 R C 0.925 177.303 176.300 0.131 0.000 0.831 3 R CA 0.434 56.588 56.100 0.091 0.000 0.969 3 R CB -1.622 28.715 30.300 0.061 0.000 0.957 3 R HN 1.087 nan 8.270 nan 0.000 0.374 4 Y N 2.965 123.269 120.300 0.008 0.000 2.350 4 Y HA -0.465 4.085 4.550 -0.000 0.000 0.421 4 Y C 0.739 176.639 175.900 0.001 0.000 0.887 4 Y CA 1.938 60.038 58.100 -0.000 0.000 2.852 4 Y CB -0.641 37.813 38.460 -0.009 0.000 0.839 4 Y HN 0.712 nan 8.280 nan 0.000 0.636 5 I N -0.266 120.015 120.570 -0.481 0.000 6.240 5 I HA 0.070 4.240 4.170 -0.000 0.000 0.126 5 I C 0.110 175.770 176.117 -0.762 0.000 1.823 5 I CA 0.769 61.778 61.300 -0.487 0.000 2.037 5 I CB -1.519 36.370 38.000 -0.185 0.000 3.458 5 I HN 1.112 nan 8.210 nan 0.000 0.169 6 G N 3.789 112.005 108.800 -0.973 0.000 2.317 6 G HA2 0.485 4.445 3.960 -0.000 0.000 0.293 6 G HA3 0.485 4.445 3.960 -0.000 0.000 0.293 6 G C -3.165 171.503 174.900 -0.386 0.000 1.287 6 G CA -0.861 43.870 45.100 -0.614 0.000 0.850 6 G HN 0.031 nan 8.290 nan 0.000 0.515 7 P HA 0.050 nan 4.420 nan 0.000 0.255 7 P C 0.966 178.352 177.300 0.142 0.000 1.132 7 P CA 0.643 63.768 63.100 0.040 0.000 0.766 7 P CB 0.431 32.184 31.700 0.089 0.000 0.715 8 V N 2.552 122.502 119.914 0.059 0.000 2.721 8 V HA -0.001 4.119 4.120 -0.000 0.000 0.236 8 V C 1.266 177.370 176.094 0.017 0.000 1.116 8 V CA 0.680 63.025 62.300 0.075 0.000 1.148 8 V CB -0.663 31.174 31.823 0.024 0.000 0.886 8 V HN 0.374 nan 8.190 nan 0.000 0.490 9 C N 2.843 122.129 119.300 -0.023 0.000 3.260 9 C HA 0.314 4.774 4.460 -0.000 0.000 0.459 9 C C 1.718 176.679 174.990 -0.047 0.000 1.044 9 C CA 1.179 60.164 59.018 -0.055 0.000 1.091 9 C CB -2.302 25.396 27.740 -0.070 0.000 1.536 9 C HN 0.653 nan 8.230 nan 0.000 0.590 10 R N 0.319 120.798 120.500 -0.035 0.000 2.273 10 R HA 0.055 4.394 4.340 -0.000 0.000 0.117 10 R C 1.160 177.439 176.300 -0.035 0.000 0.876 10 R CA 0.019 56.102 56.100 -0.027 0.000 2.412 10 R CB -0.196 30.113 30.300 0.015 0.000 1.475 10 R HN 0.537 nan 8.270 nan 0.000 0.504 11 L N -0.624 120.578 121.223 -0.034 0.000 2.253 11 L HA 0.185 4.525 4.340 -0.000 0.000 0.205 11 L C 2.277 179.106 176.870 -0.068 0.000 1.078 11 L CA 0.257 55.062 54.840 -0.058 0.000 0.805 11 L CB -0.851 41.171 42.059 -0.062 0.000 0.963 11 L HN 0.077 nan 8.230 nan 0.000 0.459 12 C N 0.756 120.011 119.300 -0.076 0.000 2.369 12 C HA -0.207 4.253 4.460 -0.000 0.000 0.273 12 C C 2.949 177.879 174.990 -0.100 0.000 1.172 12 C CA 1.226 60.178 59.018 -0.111 0.000 1.791 12 C CB -0.723 26.939 27.740 -0.129 0.000 2.086 12 C HN 0.399 nan 8.230 nan 0.000 0.459 13 R N -0.594 119.852 120.500 -0.091 0.000 0.606 13 R HA 0.046 4.386 4.340 -0.000 0.000 0.045 13 R C 1.852 178.115 176.300 -0.062 0.000 0.455 13 R CA 0.417 56.462 56.100 -0.091 0.000 2.173 13 R CB -0.773 29.465 30.300 -0.104 0.000 0.492 13 R HN 0.311 nan 8.270 nan 0.000 0.806 14 R N 1.117 121.590 120.500 -0.044 0.000 2.445 14 R HA -0.325 4.015 4.340 -0.000 0.000 0.174 14 R C 1.645 177.925 176.300 -0.033 0.000 0.832 14 R CA 2.661 58.745 56.100 -0.028 0.000 0.288 14 R CB -1.440 28.838 30.300 -0.037 0.000 0.642 14 R HN 0.503 nan 8.270 nan 0.000 0.242 15 E N 0.062 120.232 120.200 -0.050 0.000 2.448 15 E HA 0.028 4.378 4.350 -0.000 0.000 0.203 15 E C 1.277 177.856 176.600 -0.035 0.000 1.046 15 E CA 1.378 57.748 56.400 -0.050 0.000 0.871 15 E CB -0.654 29.010 29.700 -0.061 0.000 0.790 15 E HN 0.670 nan 8.360 nan 0.000 0.545 16 G N -0.425 108.357 108.800 -0.029 0.000 2.950 16 G HA2 -0.397 3.562 3.960 -0.000 0.000 0.299 16 G HA3 -0.397 3.562 3.960 -0.000 0.000 0.299 16 G C 0.197 175.082 174.900 -0.025 0.000 1.310 16 G CA 0.032 45.122 45.100 -0.017 0.000 0.994 16 G HN 0.309 nan 8.290 nan 0.000 0.575 17 V N 2.823 122.729 119.914 -0.013 0.000 2.964 17 V HA -0.005 4.114 4.120 -0.000 0.000 0.286 17 V C 1.270 177.341 176.094 -0.039 0.000 1.363 17 V CA 1.901 64.195 62.300 -0.009 0.000 1.411 17 V CB 0.277 32.103 31.823 0.005 0.000 0.835 17 V HN 0.839 nan 8.190 nan 0.000 0.487 18 K N 4.522 124.890 120.400 -0.052 0.000 2.295 18 K HA 0.563 4.883 4.320 -0.000 0.000 0.270 18 K C -0.569 175.904 176.600 -0.212 0.000 1.011 18 K CA -0.557 55.640 56.287 -0.151 0.000 0.953 18 K CB 0.584 32.982 32.500 -0.171 0.000 0.956 18 K HN 0.533 nan 8.250 nan 0.000 0.477 19 L N 0.948 121.951 121.223 -0.366 0.000 2.409 19 L HA 0.413 4.753 4.340 -0.000 0.000 0.255 19 L C -1.266 175.266 176.870 -0.565 0.000 1.027 19 L CA -0.886 53.753 54.840 -0.334 0.000 0.834 19 L CB 1.043 43.035 42.059 -0.113 0.000 1.426 19 L HN 0.474 nan 8.230 nan 0.000 0.411 20 Y N 1.135 121.394 120.300 -0.068 0.000 2.635 20 Y HA 0.482 5.032 4.550 -0.000 0.000 0.373 20 Y C 0.706 176.539 175.900 -0.111 0.000 1.000 20 Y CA -0.536 57.494 58.100 -0.117 0.000 1.219 20 Y CB 0.344 38.726 38.460 -0.129 0.000 1.294 20 Y HN 0.467 nan 8.280 nan 0.000 0.612 21 L N -0.241 120.954 121.223 -0.047 0.000 2.610 21 L HA 0.042 4.382 4.340 -0.000 0.000 0.232 21 L C 1.263 178.116 176.870 -0.028 0.000 1.149 21 L CA 1.054 55.864 54.840 -0.049 0.000 0.872 21 L CB -0.110 41.924 42.059 -0.042 0.000 0.992 21 L HN 0.352 nan 8.230 nan 0.000 0.447 22 K N -0.736 119.655 120.400 -0.015 0.000 2.464 22 K HA 0.282 4.602 4.320 -0.000 0.000 0.206 22 K C 1.370 177.977 176.600 0.012 0.000 1.186 22 K CA 0.440 56.722 56.287 -0.009 0.000 0.990 22 K CB 1.271 33.751 32.500 -0.034 0.000 1.003 22 K HN 0.202 nan 8.250 nan 0.000 0.562 23 G N 2.207 111.016 108.800 0.014 0.000 4.026 23 G HA2 -0.441 3.519 3.960 -0.000 0.000 0.309 23 G HA3 -0.441 3.519 3.960 -0.000 0.000 0.309 23 G C 0.942 175.753 174.900 -0.149 0.000 1.411 23 G CA 0.689 45.785 45.100 -0.007 0.000 1.037 23 G HN 0.321 nan 8.290 nan 0.000 0.687 24 E N 0.499 120.697 120.200 -0.002 0.000 1.998 24 E HA -0.105 4.245 4.350 -0.000 0.000 0.195 24 E C 2.552 179.179 176.600 0.044 0.000 0.994 24 E CA 1.066 57.511 56.400 0.075 0.000 0.835 24 E CB -0.256 29.496 29.700 0.086 0.000 0.786 24 E HN 0.412 nan 8.360 nan 0.000 0.467 25 R N 0.380 120.897 120.500 0.028 0.000 2.133 25 R HA -0.176 4.164 4.340 -0.000 0.000 0.247 25 R C 2.320 178.636 176.300 0.027 0.000 1.151 25 R CA 1.584 57.705 56.100 0.035 0.000 0.971 25 R CB -0.697 29.610 30.300 0.013 0.000 0.866 25 R HN 0.361 nan 8.270 nan 0.000 0.447 26 C N -0.186 119.092 119.300 -0.035 0.000 2.409 26 C HA -0.111 4.349 4.460 -0.000 0.000 0.288 26 C C 2.142 177.203 174.990 0.119 0.000 1.395 26 C CA 0.459 59.443 59.018 -0.056 0.000 1.792 26 C CB -1.291 26.341 27.740 -0.180 0.000 1.847 26 C HN 0.532 nan 8.230 nan 0.000 0.534 27 Y N -0.167 120.249 120.300 0.193 0.000 2.519 27 Y HA -0.002 4.548 4.550 -0.000 0.000 0.287 27 Y C 2.012 177.963 175.900 0.085 0.000 1.128 27 Y CA -0.374 57.819 58.100 0.154 0.000 1.282 27 Y CB -0.099 38.420 38.460 0.097 0.000 1.027 27 Y HN 0.172 nan 8.280 nan 0.000 0.551 28 S N 1.689 117.512 115.700 0.204 0.000 2.737 28 S HA -0.070 4.399 4.470 -0.000 0.000 0.249 28 S C -1.834 172.825 174.600 0.099 0.000 1.415 28 S CA -0.459 57.812 58.200 0.118 0.000 0.967 28 S CB -0.287 62.957 63.200 0.073 0.000 0.937 28 S HN 0.135 nan 8.310 nan 0.000 0.574 29 P HA 0.260 nan 4.420 nan 0.000 0.221 29 P C -0.773 176.547 177.300 0.034 0.000 1.854 29 P CA -0.085 63.044 63.100 0.049 0.000 0.985 29 P CB -0.767 30.956 31.700 0.038 0.000 1.711 30 K N -1.935 118.483 120.400 0.031 0.000 3.463 30 K HA 0.133 4.453 4.320 -0.000 0.000 0.161 30 K C 0.360 176.956 176.600 -0.005 0.000 0.980 30 K CA -0.344 55.949 56.287 0.011 0.000 0.911 30 K CB -0.885 31.622 32.500 0.011 0.000 0.679 30 K HN -0.078 nan 8.250 nan 0.000 0.427 31 C N 1.183 120.475 119.300 -0.014 0.000 2.514 31 C HA 0.278 4.738 4.460 -0.000 0.000 0.289 31 C C 1.836 176.786 174.990 -0.068 0.000 1.458 31 C CA 1.101 60.089 59.018 -0.049 0.000 1.669 31 C CB -2.055 25.635 27.740 -0.084 0.000 1.613 31 C HN 0.861 nan 8.230 nan 0.000 0.594 32 A N -0.701 122.085 122.820 -0.056 0.000 4.414 32 A HA -0.424 3.896 4.320 -0.000 0.000 0.259 32 A C 1.478 178.997 177.584 -0.109 0.000 0.774 32 A CA 2.274 54.264 52.037 -0.078 0.000 1.184 32 A CB -2.100 16.849 19.000 -0.085 0.000 1.070 32 A HN 0.757 nan 8.150 nan 0.000 0.747 33 M N -0.515 119.025 119.600 -0.099 0.000 2.160 33 M HA 0.131 4.611 4.480 -0.000 0.000 0.264 33 M C 1.424 177.686 176.300 -0.063 0.000 1.073 33 M CA 2.617 57.855 55.300 -0.102 0.000 1.142 33 M CB -0.180 32.354 32.600 -0.109 0.000 1.358 33 M HN 0.387 nan 8.290 nan 0.000 0.422 34 E N -0.200 119.978 120.200 -0.036 0.000 2.533 34 E HA -0.104 4.246 4.350 -0.000 0.000 0.201 34 E C 1.113 177.713 176.600 -0.001 0.000 1.097 34 E CA 0.770 57.167 56.400 -0.004 0.000 0.887 34 E CB 0.010 29.720 29.700 0.016 0.000 0.855 34 E HN 0.571 nan 8.360 nan 0.000 0.540 35 R N -1.472 119.015 120.500 -0.022 0.000 2.716 35 R HA 0.289 4.628 4.340 -0.000 0.000 0.186 35 R C 0.047 176.340 176.300 -0.011 0.000 0.830 35 R CA -0.174 55.921 56.100 -0.008 0.000 1.059 35 R CB 0.573 30.863 30.300 -0.016 0.000 1.531 35 R HN -0.161 nan 8.270 nan 0.000 0.633 36 R N 2.582 123.008 120.500 -0.124 0.000 2.415 36 R HA 0.251 4.591 4.340 -0.000 0.000 0.292 36 R C -2.402 173.681 176.300 -0.362 0.000 1.295 36 R CA -1.446 54.447 56.100 -0.345 0.000 1.137 36 R CB 1.691 31.505 30.300 -0.811 0.000 1.135 36 R HN -0.016 nan 8.270 nan 0.000 0.560 37 P HA -0.059 nan 4.420 nan 0.000 0.258 37 P C -1.239 176.101 177.300 0.067 0.000 1.559 37 P CA 0.202 63.300 63.100 -0.003 0.000 0.855 37 P CB -0.260 31.481 31.700 0.068 0.000 1.594 38 Y N -2.937 117.362 120.300 -0.002 0.000 2.425 38 Y HA 0.757 5.306 4.550 -0.000 0.000 0.344 38 Y C -2.868 173.032 175.900 0.001 0.000 0.969 38 Y CA -4.152 53.949 58.100 0.002 0.000 1.052 38 Y CB 0.057 38.522 38.460 0.008 0.000 1.215 38 Y HN -0.288 nan 8.280 nan 0.000 0.451 39 P HA -0.016 nan 4.420 nan 0.000 0.264 39 P C -2.092 175.262 177.300 0.090 0.000 1.179 39 P CA -0.283 62.852 63.100 0.057 0.000 0.763 39 P CB 0.310 32.051 31.700 0.068 0.000 0.806 40 P HA -0.005 nan 4.420 nan 0.000 0.313 40 P C 0.279 177.628 177.300 0.082 0.000 1.332 40 P CA 0.473 63.594 63.100 0.034 0.000 0.777 40 P CB -0.262 31.443 31.700 0.009 0.000 1.599 41 G N -1.486 107.347 108.800 0.055 0.000 2.901 41 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.654 41 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.654 41 G C 0.763 175.675 174.900 0.020 0.000 1.550 41 G CA 0.402 45.529 45.100 0.045 0.000 0.978 41 G HN 0.659 nan 8.290 nan 0.000 0.566 42 Q N -0.639 119.115 119.800 -0.077 0.000 2.182 42 Q HA -0.299 4.041 4.340 -0.000 0.000 0.213 42 Q C 1.991 177.853 176.000 -0.230 0.000 1.000 42 Q CA 2.746 58.427 55.803 -0.203 0.000 0.889 42 Q CB -0.111 28.405 28.738 -0.370 0.000 0.932 42 Q HN 0.831 nan 8.270 nan 0.000 0.415 43 H N -1.698 117.394 119.070 0.036 0.000 2.275 43 H HA 0.053 4.609 4.556 -0.000 0.000 0.315 43 H C 1.901 177.248 175.328 0.032 0.000 1.058 43 H CA 1.122 57.184 56.048 0.024 0.000 1.387 43 H CB -0.837 28.937 29.762 0.020 0.000 1.435 43 H HN 0.490 nan 8.280 nan 0.000 0.530 44 G N 1.416 110.343 108.800 0.213 0.000 3.523 44 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.361 44 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.361 44 G C 0.445 175.386 174.900 0.068 0.000 1.349 44 G CA 1.144 46.368 45.100 0.206 0.000 1.173 44 G HN 0.598 nan 8.290 nan 0.000 0.709 45 Q N 1.659 121.379 119.800 -0.134 0.000 2.684 45 Q HA 0.470 4.810 4.340 -0.000 0.000 0.233 45 Q C -0.151 175.795 176.000 -0.090 0.000 1.352 45 Q CA 0.687 56.328 55.803 -0.271 0.000 0.872 45 Q CB -0.308 28.158 28.738 -0.454 0.000 1.674 45 Q HN 0.533 nan 8.270 nan 0.000 0.558 46 K N 1.577 121.958 120.400 -0.033 0.000 2.542 46 K HA 0.233 4.553 4.320 -0.000 0.000 0.259 46 K C -0.904 175.692 176.600 -0.007 0.000 0.932 46 K CA -1.001 55.285 56.287 -0.001 0.000 0.820 46 K CB 2.343 34.870 32.500 0.045 0.000 1.345 46 K HN 0.361 nan 8.250 nan 0.000 0.432 47 R N 2.121 122.615 120.500 -0.010 0.000 3.110 47 R HA -0.034 4.306 4.340 -0.000 0.000 0.347 47 R C -0.374 175.921 176.300 -0.008 0.000 0.931 47 R CA 0.183 56.277 56.100 -0.010 0.000 1.003 47 R CB -0.332 29.962 30.300 -0.009 0.000 0.955 47 R HN 0.637 nan 8.270 nan 0.000 0.405 48 A N 5.869 128.688 122.820 -0.002 0.000 2.524 48 A HA 0.088 4.408 4.320 -0.000 0.000 0.250 48 A C 0.048 177.631 177.584 -0.001 0.000 1.078 48 A CA -0.095 51.943 52.037 0.001 0.000 0.761 48 A CB 0.251 19.257 19.000 0.010 0.000 1.012 48 A HN 0.710 nan 8.150 nan 0.000 0.500 49 R N 1.761 122.258 120.500 -0.005 0.000 2.490 49 R HA 0.187 4.527 4.340 -0.000 0.000 0.278 49 R C 0.586 176.888 176.300 0.004 0.000 1.069 49 R CA -0.665 55.433 56.100 -0.003 0.000 1.080 49 R CB 0.612 30.908 30.300 -0.007 0.000 1.030 49 R HN 0.830 nan 8.270 nan 0.000 0.491 50 R N 2.962 123.467 120.500 0.007 0.000 2.585 50 R HA 0.067 4.407 4.340 -0.000 0.000 0.275 50 R C -2.076 174.234 176.300 0.016 0.000 1.018 50 R CA -0.984 55.123 56.100 0.012 0.000 1.072 50 R CB -0.040 30.267 30.300 0.013 0.000 0.953 50 R HN 0.306 nan 8.270 nan 0.000 0.419 51 P HA 0.028 nan 4.420 nan 0.000 0.271 51 P C -0.570 176.753 177.300 0.037 0.000 1.233 51 P CA -0.076 63.038 63.100 0.023 0.000 0.764 51 P CB 0.734 32.441 31.700 0.012 0.000 0.825 52 S N 1.640 117.373 115.700 0.056 0.000 2.558 52 S HA -0.057 4.413 4.470 -0.000 0.000 0.291 52 S C 0.866 175.523 174.600 0.095 0.000 1.306 52 S CA -0.160 58.088 58.200 0.080 0.000 1.056 52 S CB 0.315 63.583 63.200 0.113 0.000 0.836 52 S HN 0.336 nan 8.310 nan 0.000 0.504 53 D N 0.923 121.378 120.400 0.092 0.000 2.254 53 D HA -0.165 4.475 4.640 -0.000 0.000 0.201 53 D C 1.166 177.553 176.300 0.145 0.000 0.998 53 D CA 1.739 55.796 54.000 0.096 0.000 0.885 53 D CB -0.343 40.508 40.800 0.085 0.000 0.915 53 D HN 0.784 nan 8.370 nan 0.000 0.460 54 Y N 1.057 121.386 120.300 0.047 0.000 2.092 54 Y HA -0.098 4.452 4.550 -0.000 0.000 0.282 54 Y C 2.266 178.231 175.900 0.108 0.000 1.126 54 Y CA 1.541 59.687 58.100 0.076 0.000 1.111 54 Y CB -0.922 37.570 38.460 0.053 0.000 0.987 54 Y HN -0.040 nan 8.280 nan 0.000 0.489 55 A N 0.296 123.121 122.820 0.008 0.000 1.893 55 A HA -0.341 3.979 4.320 -0.000 0.000 0.222 55 A C 2.368 179.885 177.584 -0.111 0.000 1.309 55 A CA 3.455 55.445 52.037 -0.079 0.000 0.681 55 A CB -1.677 17.329 19.000 0.010 0.000 0.842 55 A HN 0.409 nan 8.150 nan 0.000 0.468 56 V N -0.448 119.441 119.914 -0.040 0.000 2.238 56 V HA -0.433 3.687 4.120 -0.000 0.000 0.253 56 V C 2.560 178.618 176.094 -0.060 0.000 1.050 56 V CA 2.997 65.277 62.300 -0.032 0.000 1.045 56 V CB -1.040 30.788 31.823 0.009 0.000 0.670 56 V HN 0.636 nan 8.190 nan 0.000 0.469 57 R N -0.638 119.853 120.500 -0.015 0.000 2.133 57 R HA -0.170 4.169 4.340 -0.000 0.000 0.247 57 R C 2.193 178.448 176.300 -0.074 0.000 1.151 57 R CA 1.724 57.850 56.100 0.043 0.000 0.971 57 R CB -0.720 29.694 30.300 0.189 0.000 0.866 57 R HN 0.534 nan 8.270 nan 0.000 0.447 58 L N 0.433 121.523 121.223 -0.222 0.000 1.932 58 L HA -0.281 4.059 4.340 -0.000 0.000 0.217 58 L C 2.212 178.797 176.870 -0.476 0.000 1.077 58 L CA 1.642 56.161 54.840 -0.536 0.000 0.765 58 L CB -0.311 41.463 42.059 -0.474 0.000 0.888 58 L HN 0.249 nan 8.230 nan 0.000 0.433 59 R N -0.133 120.195 120.500 -0.287 0.000 2.159 59 R HA -0.296 4.043 4.340 -0.000 0.000 0.249 59 R C 1.967 178.152 176.300 -0.193 0.000 1.136 59 R CA 2.087 58.062 56.100 -0.208 0.000 0.951 59 R CB -1.070 29.154 30.300 -0.128 0.000 0.876 59 R HN 0.454 nan 8.270 nan 0.000 0.440 60 E N 1.059 121.168 120.200 -0.152 0.000 2.055 60 E HA -0.231 4.119 4.350 -0.000 0.000 0.209 60 E C 1.923 178.445 176.600 -0.129 0.000 1.036 60 E CA 1.963 58.304 56.400 -0.098 0.000 0.849 60 E CB -0.250 29.421 29.700 -0.048 0.000 0.767 60 E HN 0.195 nan 8.360 nan 0.000 0.461 61 K N 0.041 120.300 120.400 -0.235 0.000 2.063 61 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 61 K C 1.927 178.287 176.600 -0.400 0.000 1.048 61 K CA 1.639 57.758 56.287 -0.279 0.000 0.928 61 K CB -0.248 31.933 32.500 -0.532 0.000 0.713 61 K HN 0.139 nan 8.250 nan 0.000 0.442 62 Q N 1.096 120.635 119.800 -0.435 0.000 2.181 62 Q HA -0.138 4.202 4.340 -0.000 0.000 0.205 62 Q C 2.062 177.915 176.000 -0.245 0.000 0.980 62 Q CA 1.413 56.995 55.803 -0.368 0.000 0.862 62 Q CB -0.143 28.409 28.738 -0.310 0.000 0.905 62 Q HN 0.414 nan 8.270 nan 0.000 0.429 63 K N 0.017 120.316 120.400 -0.168 0.000 1.967 63 K HA -0.145 4.175 4.320 -0.000 0.000 0.212 63 K C 2.033 178.616 176.600 -0.028 0.000 1.044 63 K CA 0.776 57.014 56.287 -0.082 0.000 0.942 63 K CB -0.360 32.112 32.500 -0.048 0.000 0.726 63 K HN 0.069 nan 8.250 nan 0.000 0.440 64 L N 2.193 123.427 121.223 0.018 0.000 2.011 64 L HA -0.311 4.029 4.340 -0.000 0.000 0.225 64 L C 2.294 179.257 176.870 0.154 0.000 1.084 64 L CA 2.025 56.945 54.840 0.133 0.000 0.791 64 L CB -0.991 41.196 42.059 0.214 0.000 0.898 64 L HN 0.278 nan 8.230 nan 0.000 0.440 65 R N -0.835 119.594 120.500 -0.119 0.000 2.080 65 R HA -0.192 4.147 4.340 -0.000 0.000 0.236 65 R C 2.447 178.718 176.300 -0.049 0.000 1.137 65 R CA 2.054 57.951 56.100 -0.337 0.000 0.943 65 R CB -0.255 29.399 30.300 -1.076 0.000 0.846 65 R HN 0.386 nan 8.270 nan 0.000 0.431 66 R N 0.126 120.568 120.500 -0.097 0.000 2.159 66 R HA -0.119 4.221 4.340 -0.000 0.000 0.237 66 R C 2.301 178.626 176.300 0.042 0.000 1.131 66 R CA 1.529 57.604 56.100 -0.042 0.000 0.982 66 R CB -0.330 29.917 30.300 -0.089 0.000 0.868 66 R HN 0.349 nan 8.270 nan 0.000 0.453 67 I N -0.444 120.188 120.570 0.103 0.000 2.076 67 I HA -0.313 3.857 4.170 -0.000 0.000 0.237 67 I C 1.242 177.423 176.117 0.107 0.000 1.059 67 I CA 1.468 62.839 61.300 0.118 0.000 1.317 67 I CB -0.259 37.870 38.000 0.215 0.000 1.037 67 I HN 0.150 nan 8.210 nan 0.000 0.398 68 Y N 1.461 121.769 120.300 0.013 0.000 2.519 68 Y HA 0.194 4.744 4.550 -0.000 0.000 0.311 68 Y C 1.568 177.483 175.900 0.025 0.000 1.207 68 Y CA -0.042 58.065 58.100 0.012 0.000 1.289 68 Y CB -1.202 37.285 38.460 0.046 0.000 1.059 68 Y HN 0.287 nan 8.280 nan 0.000 0.507 69 G N 1.634 110.525 108.800 0.152 0.000 2.396 69 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.288 69 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.288 69 G C -0.128 174.851 174.900 0.132 0.000 0.926 69 G CA 0.391 45.558 45.100 0.112 0.000 1.211 69 G HN 0.466 nan 8.290 nan 0.000 0.496 70 I N 0.168 120.828 120.570 0.150 0.000 2.730 70 I HA 0.440 4.609 4.170 -0.000 0.000 0.298 70 I C 0.925 177.126 176.117 0.139 0.000 1.089 70 I CA -0.869 60.530 61.300 0.165 0.000 1.041 70 I CB 1.906 40.045 38.000 0.232 0.000 1.235 70 I HN 0.399 nan 8.210 nan 0.000 0.423 71 S N 3.679 119.458 115.700 0.131 0.000 2.552 71 S HA -0.037 4.433 4.470 -0.000 0.000 0.289 71 S C 0.956 175.647 174.600 0.152 0.000 1.304 71 S CA -0.177 58.090 58.200 0.112 0.000 1.063 71 S CB 1.285 64.543 63.200 0.098 0.000 0.848 71 S HN 0.761 nan 8.310 nan 0.000 0.499 72 E N 2.562 122.821 120.200 0.099 0.000 2.114 72 E HA -0.273 4.077 4.350 -0.000 0.000 0.199 72 E C 1.918 178.640 176.600 0.203 0.000 1.008 72 E CA 1.940 58.416 56.400 0.125 0.000 0.810 72 E CB -0.279 29.457 29.700 0.061 0.000 0.739 72 E HN 0.794 nan 8.360 nan 0.000 0.456 73 R N 0.558 121.141 120.500 0.138 0.000 2.127 73 R HA -0.175 4.165 4.340 -0.000 0.000 0.228 73 R C 2.410 178.811 176.300 0.167 0.000 1.125 73 R CA 2.593 58.765 56.100 0.120 0.000 0.904 73 R CB -1.047 29.301 30.300 0.079 0.000 0.831 73 R HN 0.340 nan 8.270 nan 0.000 0.431 74 Q N -0.984 118.914 119.800 0.164 0.000 2.077 74 Q HA -0.222 4.118 4.340 -0.000 0.000 0.206 74 Q C 2.081 178.226 176.000 0.242 0.000 0.989 74 Q CA 2.090 57.992 55.803 0.165 0.000 0.853 74 Q CB -0.370 28.452 28.738 0.140 0.000 0.907 74 Q HN 0.399 nan 8.270 nan 0.000 0.418 75 F N 1.019 121.070 119.950 0.168 0.000 2.063 75 F HA -0.329 4.198 4.527 -0.000 0.000 0.298 75 F C 2.529 178.561 175.800 0.387 0.000 1.109 75 F CA 2.145 60.312 58.000 0.278 0.000 1.212 75 F CB -0.072 39.075 39.000 0.244 0.000 0.973 75 F HN -0.086 nan 8.300 nan 0.000 0.480 76 R N 0.504 121.299 120.500 0.491 0.000 2.066 76 R HA -0.164 4.176 4.340 -0.000 0.000 0.232 76 R C 2.128 178.524 176.300 0.159 0.000 1.131 76 R CA 1.850 58.133 56.100 0.306 0.000 0.955 76 R CB -0.468 29.902 30.300 0.117 0.000 0.851 76 R HN 0.275 nan 8.270 nan 0.000 0.432 77 N N 0.758 119.535 118.700 0.130 0.000 2.091 77 N HA -0.225 4.515 4.740 -0.000 0.000 0.193 77 N C 1.810 177.384 175.510 0.107 0.000 1.021 77 N CA 1.603 54.705 53.050 0.087 0.000 0.862 77 N CB -0.349 38.182 38.487 0.073 0.000 1.018 77 N HN 0.270 nan 8.380 nan 0.000 0.429 78 L N -0.132 121.182 121.223 0.152 0.000 1.955 78 L HA -0.184 4.156 4.340 -0.000 0.000 0.213 78 L C 2.229 179.210 176.870 0.186 0.000 1.072 78 L CA 1.276 56.225 54.840 0.182 0.000 0.755 78 L CB -0.723 41.483 42.059 0.245 0.000 0.888 78 L HN 0.043 nan 8.230 nan 0.000 0.432 79 F N 1.041 120.904 119.950 -0.145 0.000 2.037 79 F HA -0.392 4.135 4.527 -0.000 0.000 0.296 79 F C 2.758 178.440 175.800 -0.197 0.000 1.132 79 F CA 2.045 59.698 58.000 -0.578 0.000 1.211 79 F CB -0.160 38.487 39.000 -0.588 0.000 0.951 79 F HN 0.123 nan 8.300 nan 0.000 0.503 80 E N 0.300 120.712 120.200 0.354 0.000 2.108 80 E HA -0.360 3.990 4.350 -0.000 0.000 0.203 80 E C 1.984 178.649 176.600 0.109 0.000 1.022 80 E CA 1.903 58.432 56.400 0.214 0.000 0.823 80 E CB -0.903 28.843 29.700 0.076 0.000 0.744 80 E HN 0.697 nan 8.360 nan 0.000 0.456 81 E N 0.721 120.966 120.200 0.074 0.000 2.086 81 E HA -0.231 4.119 4.350 -0.000 0.000 0.200 81 E C 2.005 178.614 176.600 0.015 0.000 1.012 81 E CA 1.709 58.132 56.400 0.038 0.000 0.812 81 E CB -0.154 29.568 29.700 0.037 0.000 0.743 81 E HN 0.244 nan 8.360 nan 0.000 0.453 82 A N 0.202 123.017 122.820 -0.009 0.000 1.902 82 A HA -0.170 4.149 4.320 -0.000 0.000 0.217 82 A C 2.377 179.926 177.584 -0.059 0.000 1.181 82 A CA 1.824 53.827 52.037 -0.057 0.000 0.623 82 A CB -0.655 18.273 19.000 -0.119 0.000 0.818 82 A HN 0.344 nan 8.150 nan 0.000 0.443 83 S N 0.423 116.100 115.700 -0.038 0.000 2.359 83 S HA -0.181 4.289 4.470 -0.000 0.000 0.224 83 S C 1.978 176.593 174.600 0.025 0.000 1.035 83 S CA 1.548 59.764 58.200 0.027 0.000 1.018 83 S CB -0.244 63.054 63.200 0.164 0.000 0.876 83 S HN 0.536 nan 8.310 nan 0.000 0.448 84 K N 1.553 121.970 120.400 0.027 0.000 2.026 84 K HA 0.070 4.390 4.320 -0.000 0.000 0.208 84 K C 0.849 177.452 176.600 0.006 0.000 1.048 84 K CA 0.684 56.981 56.287 0.017 0.000 0.929 84 K CB -0.353 32.156 32.500 0.016 0.000 0.713 84 K HN 0.320 nan 8.250 nan 0.000 0.439 85 K N 2.351 122.751 120.400 -0.000 0.000 2.448 85 K HA -0.015 4.305 4.320 -0.000 0.000 0.278 85 K C -0.108 176.487 176.600 -0.008 0.000 1.009 85 K CA 0.078 56.361 56.287 -0.006 0.000 0.995 85 K CB 0.496 32.989 32.500 -0.010 0.000 0.917 85 K HN -0.108 nan 8.250 nan 0.000 0.481 86 K N 2.035 122.432 120.400 -0.006 0.000 2.451 86 K HA 0.184 4.504 4.320 -0.000 0.000 0.280 86 K C 0.489 177.083 176.600 -0.009 0.000 1.020 86 K CA 0.197 56.481 56.287 -0.005 0.000 1.008 86 K CB 0.495 32.994 32.500 -0.002 0.000 0.917 86 K HN 0.916 nan 8.250 nan 0.000 0.478 87 G N 0.010 108.804 108.800 -0.011 0.000 2.354 87 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.582 87 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.582 87 G C -1.164 173.723 174.900 -0.021 0.000 1.316 87 G CA -1.027 44.065 45.100 -0.014 0.000 0.995 87 G HN 0.257 nan 8.290 nan 0.000 0.573 88 V N 1.846 121.747 119.914 -0.022 0.000 2.416 88 V HA 0.159 4.279 4.120 -0.000 0.000 0.267 88 V C 1.965 178.029 176.094 -0.050 0.000 1.007 88 V CA 1.317 63.600 62.300 -0.027 0.000 1.102 88 V CB 0.199 32.010 31.823 -0.021 0.000 1.035 88 V HN 0.907 nan 8.190 nan 0.000 0.473 89 T N 4.170 118.682 114.554 -0.070 0.000 2.897 89 T HA -0.125 4.225 4.350 -0.000 0.000 0.271 89 T C 1.976 176.573 174.700 -0.171 0.000 1.084 89 T CA 1.353 63.369 62.100 -0.139 0.000 1.123 89 T CB -0.102 68.659 68.868 -0.179 0.000 0.865 89 T HN 0.851 nan 8.240 nan 0.000 0.496 90 G N 1.205 109.943 108.800 -0.104 0.000 2.552 90 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 90 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 90 G C 1.860 176.731 174.900 -0.048 0.000 1.240 90 G CA 1.055 46.115 45.100 -0.066 0.000 0.796 90 G HN 0.471 nan 8.290 nan 0.000 0.568 91 S N -0.122 115.548 115.700 -0.050 0.000 2.365 91 S HA -0.176 4.294 4.470 -0.000 0.000 0.221 91 S C 2.659 177.211 174.600 -0.080 0.000 1.037 91 S CA 1.813 59.976 58.200 -0.062 0.000 1.060 91 S CB -0.558 62.610 63.200 -0.054 0.000 0.974 91 S HN 0.251 nan 8.310 nan 0.000 0.427 92 V N 1.604 121.478 119.914 -0.068 0.000 2.317 92 V HA -0.256 3.863 4.120 -0.000 0.000 0.251 92 V C 1.875 177.932 176.094 -0.063 0.000 1.065 92 V CA 2.293 64.555 62.300 -0.064 0.000 1.049 92 V CB -1.137 30.655 31.823 -0.052 0.000 0.651 92 V HN 0.583 nan 8.190 nan 0.000 0.450 93 F N 0.330 120.124 119.950 -0.261 0.000 2.192 93 F HA -0.228 4.299 4.527 -0.000 0.000 0.301 93 F C 1.972 177.595 175.800 -0.294 0.000 1.079 93 F CA 1.500 59.300 58.000 -0.334 0.000 1.303 93 F CB 0.020 38.720 39.000 -0.500 0.000 1.024 93 F HN 0.096 nan 8.300 nan 0.000 0.494 94 L N -0.240 120.775 121.223 -0.346 0.000 2.095 94 L HA 0.034 4.374 4.340 -0.000 0.000 0.204 94 L C 2.917 179.630 176.870 -0.262 0.000 1.080 94 L CA 1.140 55.747 54.840 -0.388 0.000 0.759 94 L CB -1.526 40.396 42.059 -0.229 0.000 0.914 94 L HN 0.175 nan 8.230 nan 0.000 0.439 95 G N 0.729 109.420 108.800 -0.182 0.000 2.529 95 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 95 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 95 G C 1.487 176.335 174.900 -0.087 0.000 1.177 95 G CA 0.947 45.969 45.100 -0.130 0.000 0.773 95 G HN 0.130 nan 8.290 nan 0.000 0.573 96 L N 0.180 121.340 121.223 -0.104 0.000 2.072 96 L HA 0.175 4.515 4.340 -0.000 0.000 0.205 96 L C 2.942 179.746 176.870 -0.110 0.000 1.079 96 L CA 0.680 55.473 54.840 -0.079 0.000 0.752 96 L CB -1.480 40.543 42.059 -0.060 0.000 0.906 96 L HN 0.209 nan 8.230 nan 0.000 0.436 97 L N -0.269 120.789 121.223 -0.274 0.000 2.089 97 L HA -0.272 4.068 4.340 -0.000 0.000 0.213 97 L C 2.544 179.429 176.870 0.025 0.000 1.079 97 L CA 1.349 55.963 54.840 -0.378 0.000 0.758 97 L CB -0.113 41.416 42.059 -0.882 0.000 0.891 97 L HN 0.284 nan 8.230 nan 0.000 0.433 98 E N -0.892 119.337 120.200 0.048 0.000 2.170 98 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 98 E C 2.105 178.834 176.600 0.215 0.000 0.981 98 E CA 0.548 57.053 56.400 0.176 0.000 0.830 98 E CB 0.177 29.875 29.700 -0.003 0.000 0.775 98 E HN 0.153 nan 8.360 nan 0.000 0.470 99 S N 0.318 116.089 115.700 0.119 0.000 2.595 99 S HA 0.028 4.498 4.470 -0.000 0.000 0.235 99 S C 0.569 175.188 174.600 0.031 0.000 0.974 99 S CA 0.142 58.364 58.200 0.038 0.000 0.942 99 S CB -0.194 62.969 63.200 -0.060 0.000 0.766 99 S HN 0.136 nan 8.310 nan 0.000 0.536 100 R N 0.908 121.468 120.500 0.101 0.000 2.537 100 R HA 0.087 4.427 4.340 -0.000 0.000 0.280 100 R C 1.230 177.596 176.300 0.111 0.000 1.058 100 R CA -0.336 55.831 56.100 0.111 0.000 1.057 100 R CB 0.273 30.655 30.300 0.137 0.000 0.973 100 R HN 0.138 nan 8.270 nan 0.000 0.438 101 L N 3.377 124.654 121.223 0.090 0.000 1.970 101 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 101 L C 1.799 178.699 176.870 0.049 0.000 1.071 101 L CA 2.190 57.045 54.840 0.025 0.000 0.751 101 L CB -0.471 41.576 42.059 -0.019 0.000 0.889 101 L HN 0.779 nan 8.230 nan 0.000 0.432 102 D N -1.773 118.668 120.400 0.068 0.000 2.411 102 D HA -0.211 4.429 4.640 -0.000 0.000 0.226 102 D C 1.559 177.921 176.300 0.103 0.000 0.988 102 D CA 1.236 55.279 54.000 0.072 0.000 0.938 102 D CB -0.597 40.242 40.800 0.065 0.000 0.883 102 D HN 0.593 nan 8.370 nan 0.000 0.525 103 N N -0.247 118.532 118.700 0.133 0.000 2.414 103 N HA -0.081 4.659 4.740 -0.000 0.000 0.189 103 N C 1.698 177.356 175.510 0.247 0.000 1.039 103 N CA 1.121 54.274 53.050 0.171 0.000 0.889 103 N CB 0.010 38.608 38.487 0.185 0.000 1.085 103 N HN -0.072 nan 8.380 nan 0.000 0.442 104 V N 0.691 120.756 119.914 0.251 0.000 2.313 104 V HA -0.275 3.845 4.120 -0.000 0.000 0.253 104 V C 2.293 178.513 176.094 0.211 0.000 1.070 104 V CA 1.692 64.173 62.300 0.301 0.000 1.057 104 V CB -0.739 31.263 31.823 0.299 0.000 0.653 104 V HN 0.233 nan 8.190 nan 0.000 0.450 105 V N -1.139 118.836 119.914 0.101 0.000 2.287 105 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 105 V C 2.170 178.404 176.094 0.232 0.000 1.053 105 V CA 2.728 65.040 62.300 0.020 0.000 1.027 105 V CB -0.708 31.067 31.823 -0.080 0.000 0.646 105 V HN 0.706 nan 8.190 nan 0.000 0.447 106 Y N 0.592 120.960 120.300 0.113 0.000 2.242 106 Y HA -0.168 4.382 4.550 -0.000 0.000 0.291 106 Y C 2.711 178.682 175.900 0.117 0.000 1.137 106 Y CA 1.564 59.730 58.100 0.111 0.000 1.181 106 Y CB -0.144 38.350 38.460 0.056 0.000 0.989 106 Y HN 0.009 nan 8.280 nan 0.000 0.527 107 R N 0.027 120.660 120.500 0.222 0.000 2.081 107 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 107 R C 1.154 177.455 176.300 0.003 0.000 1.131 107 R CA 0.937 57.106 56.100 0.117 0.000 0.960 107 R CB -0.830 29.633 30.300 0.271 0.000 0.856 107 R HN 0.298 nan 8.270 nan 0.000 0.436 108 L N 0.411 121.716 121.223 0.137 0.000 2.862 108 L HA 0.169 4.509 4.340 -0.000 0.000 0.240 108 L C 1.456 178.363 176.870 0.061 0.000 1.283 108 L CA 0.852 55.783 54.840 0.152 0.000 1.117 108 L CB -0.118 42.199 42.059 0.430 0.000 1.444 108 L HN 0.432 nan 8.230 nan 0.000 0.456 109 G N -0.577 108.182 108.800 -0.069 0.000 2.855 109 G HA2 -0.489 3.471 3.960 -0.000 0.000 0.231 109 G HA3 -0.489 3.471 3.960 -0.000 0.000 0.231 109 G C 1.219 176.082 174.900 -0.061 0.000 1.242 109 G CA 0.716 45.715 45.100 -0.167 0.000 0.789 109 G HN 0.316 nan 8.290 nan 0.000 0.517 110 F N 1.825 121.736 119.950 -0.065 0.000 2.071 110 F HA 0.001 4.528 4.527 -0.000 0.000 0.291 110 F C 2.212 178.008 175.800 -0.007 0.000 1.070 110 F CA 1.976 59.962 58.000 -0.023 0.000 1.262 110 F CB -0.864 38.142 39.000 0.010 0.000 0.983 110 F HN 0.765 nan 8.300 nan 0.000 0.493 111 A N -1.103 121.840 122.820 0.205 0.000 2.350 111 A HA 0.606 4.926 4.320 -0.000 0.000 0.318 111 A C 0.618 178.258 177.584 0.094 0.000 1.132 111 A CA -0.081 52.052 52.037 0.160 0.000 0.811 111 A CB 1.343 20.478 19.000 0.226 0.000 1.313 111 A HN -0.020 nan 8.150 nan 0.000 0.454 112 V N 0.619 120.611 119.914 0.131 0.000 2.379 112 V HA 0.065 4.185 4.120 -0.000 0.000 0.243 112 V C 1.145 177.446 176.094 0.345 0.000 1.035 112 V CA 2.328 64.707 62.300 0.131 0.000 1.035 112 V CB 0.026 31.906 31.823 0.094 0.000 0.673 112 V HN 1.148 nan 8.190 nan 0.000 0.457 113 S N -1.285 114.615 115.700 0.333 0.000 2.621 113 S HA 0.439 4.909 4.470 -0.000 0.000 0.302 113 S C 0.711 175.392 174.600 0.135 0.000 1.093 113 S CA -0.629 57.730 58.200 0.265 0.000 1.017 113 S CB 1.629 64.879 63.200 0.083 0.000 1.077 113 S HN 0.329 nan 8.310 nan 0.000 0.517 114 R N 0.429 120.683 120.500 -0.409 0.000 2.105 114 R HA -0.039 4.301 4.340 -0.000 0.000 0.239 114 R C 2.442 178.689 176.300 -0.087 0.000 1.135 114 R CA 1.446 57.301 56.100 -0.408 0.000 0.967 114 R CB -0.215 29.749 30.300 -0.560 0.000 0.861 114 R HN 0.670 nan 8.270 nan 0.000 0.442 115 R N 0.196 120.663 120.500 -0.055 0.000 2.070 115 R HA -0.196 4.144 4.340 -0.000 0.000 0.232 115 R C 2.370 178.698 176.300 0.046 0.000 1.138 115 R CA 1.673 57.774 56.100 0.002 0.000 0.936 115 R CB -0.502 29.796 30.300 -0.003 0.000 0.839 115 R HN 0.325 nan 8.270 nan 0.000 0.429 116 Q N 0.709 120.551 119.800 0.070 0.000 2.173 116 Q HA -0.219 4.121 4.340 -0.000 0.000 0.208 116 Q C 1.964 178.042 176.000 0.129 0.000 0.989 116 Q CA 1.995 57.859 55.803 0.102 0.000 0.872 116 Q CB -0.119 28.686 28.738 0.112 0.000 0.909 116 Q HN 0.388 nan 8.270 nan 0.000 0.420 117 A N 0.930 123.839 122.820 0.148 0.000 1.851 117 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 117 A C 2.061 179.710 177.584 0.108 0.000 1.195 117 A CA 1.598 53.730 52.037 0.159 0.000 0.622 117 A CB -0.765 18.364 19.000 0.214 0.000 0.831 117 A HN 0.449 nan 8.150 nan 0.000 0.444 118 R N -0.894 119.653 120.500 0.077 0.000 2.168 118 R HA -0.333 4.007 4.340 -0.000 0.000 0.242 118 R C 2.610 178.935 176.300 0.041 0.000 1.123 118 R CA 2.532 58.660 56.100 0.047 0.000 0.928 118 R CB -0.532 29.788 30.300 0.034 0.000 0.873 118 R HN 0.807 nan 8.270 nan 0.000 0.434 119 Q N 0.611 120.454 119.800 0.072 0.000 2.133 119 Q HA -0.217 4.123 4.340 -0.000 0.000 0.208 119 Q C 2.074 178.217 176.000 0.238 0.000 0.991 119 Q CA 1.979 57.860 55.803 0.131 0.000 0.867 119 Q CB -0.246 28.618 28.738 0.210 0.000 0.911 119 Q HN 0.435 nan 8.270 nan 0.000 0.417 120 L N -0.200 121.146 121.223 0.206 0.000 1.989 120 L HA -0.204 4.136 4.340 -0.000 0.000 0.211 120 L C 2.483 179.422 176.870 0.116 0.000 1.071 120 L CA 1.468 56.444 54.840 0.226 0.000 0.749 120 L CB -0.735 41.443 42.059 0.200 0.000 0.890 120 L HN 0.238 nan 8.230 nan 0.000 0.431 121 V N -1.051 118.893 119.914 0.050 0.000 2.295 121 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 121 V C 2.673 178.743 176.094 -0.039 0.000 1.049 121 V CA 1.532 63.829 62.300 -0.005 0.000 1.024 121 V CB -0.870 30.946 31.823 -0.013 0.000 0.648 121 V HN 0.405 nan 8.190 nan 0.000 0.447 122 R N 0.053 120.505 120.500 -0.081 0.000 2.091 122 R HA -0.147 4.193 4.340 -0.000 0.000 0.238 122 R C 2.090 178.242 176.300 -0.247 0.000 1.136 122 R CA 1.701 57.694 56.100 -0.178 0.000 0.959 122 R CB -0.902 29.236 30.300 -0.270 0.000 0.856 122 R HN 0.645 nan 8.270 nan 0.000 0.437 123 H N -0.638 118.344 119.070 -0.148 0.000 2.556 123 H HA 0.085 4.641 4.556 -0.000 0.000 0.273 123 H C 1.027 176.165 175.328 -0.317 0.000 1.030 123 H CA 0.785 56.655 56.048 -0.297 0.000 1.156 123 H CB -0.152 29.288 29.762 -0.537 0.000 1.326 123 H HN 0.466 nan 8.280 nan 0.000 0.609 124 G N 1.120 109.877 108.800 -0.073 0.000 2.200 124 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.268 124 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.268 124 G C 1.005 175.936 174.900 0.051 0.000 0.986 124 G CA 1.000 46.088 45.100 -0.020 0.000 0.677 124 G HN 0.471 nan 8.290 nan 0.000 0.532 125 H N 0.081 119.190 119.070 0.065 0.000 2.390 125 H HA -0.046 4.510 4.556 -0.000 0.000 0.298 125 H C 2.134 177.472 175.328 0.017 0.000 1.106 125 H CA 1.433 57.510 56.048 0.049 0.000 1.297 125 H CB -0.127 29.674 29.762 0.066 0.000 1.375 125 H HN 0.511 nan 8.280 nan 0.000 0.509 126 I N -0.377 120.256 120.570 0.105 0.000 3.276 126 I HA 0.228 4.398 4.170 -0.000 0.000 0.306 126 I C 1.230 177.324 176.117 -0.038 0.000 1.060 126 I CA 0.162 61.444 61.300 -0.030 0.000 1.133 126 I CB 0.855 38.771 38.000 -0.139 0.000 1.473 126 I HN 0.113 nan 8.210 nan 0.000 0.649 127 T N 0.625 115.125 114.554 -0.090 0.000 2.653 127 T HA 0.640 4.990 4.350 -0.000 0.000 0.306 127 T C -1.709 172.920 174.700 -0.117 0.000 1.426 127 T CA -0.373 61.682 62.100 -0.074 0.000 1.008 127 T CB 1.370 70.223 68.868 -0.024 0.000 1.692 127 T HN 0.403 nan 8.240 nan 0.000 0.483 128 V N 1.945 121.802 119.914 -0.094 0.000 3.147 128 V HA 0.454 4.574 4.120 -0.000 0.000 0.299 128 V C -0.336 175.728 176.094 -0.050 0.000 1.302 128 V CA -0.859 61.377 62.300 -0.107 0.000 1.015 128 V CB 2.178 33.874 31.823 -0.210 0.000 1.086 128 V HN 1.075 nan 8.190 nan 0.000 0.437 129 N N 3.042 121.725 118.700 -0.029 0.000 2.691 129 N HA -0.297 4.442 4.740 -0.000 0.000 0.257 129 N C 0.901 176.414 175.510 0.005 0.000 0.966 129 N CA 1.396 54.444 53.050 -0.003 0.000 0.810 129 N CB -0.467 38.022 38.487 0.004 0.000 0.932 129 N HN 1.439 nan 8.380 nan 0.000 0.546 130 G N -0.101 108.701 108.800 0.003 0.000 4.045 130 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.261 130 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.261 130 G C -0.134 174.769 174.900 0.006 0.000 1.772 130 G CA 0.014 45.119 45.100 0.009 0.000 1.264 130 G HN 0.397 nan 8.290 nan 0.000 0.609 131 R N 2.119 122.625 120.500 0.009 0.000 2.640 131 R HA 0.510 4.850 4.340 -0.000 0.000 0.270 131 R C 0.821 177.121 176.300 0.001 0.000 1.024 131 R CA 0.486 56.593 56.100 0.012 0.000 1.085 131 R CB 0.150 30.464 30.300 0.023 0.000 0.963 131 R HN 0.830 nan 8.270 nan 0.000 0.426 132 R N 0.440 120.943 120.500 0.006 0.000 2.490 132 R HA 0.435 4.775 4.340 -0.000 0.000 0.280 132 R C -0.821 175.480 176.300 0.001 0.000 1.077 132 R CA -0.559 55.540 56.100 -0.002 0.000 1.065 132 R CB 0.535 30.841 30.300 0.010 0.000 1.003 132 R HN 0.266 nan 8.270 nan 0.000 0.470 133 V N 2.714 122.617 119.914 -0.019 0.000 2.447 133 V HA 0.178 4.298 4.120 -0.000 0.000 0.292 133 V C -0.802 175.292 176.094 0.001 0.000 1.021 133 V CA -0.791 61.515 62.300 0.009 0.000 0.850 133 V CB 1.589 33.396 31.823 -0.026 0.000 1.005 133 V HN 1.008 nan 8.190 nan 0.000 0.426 134 D N 4.211 124.620 120.400 0.015 0.000 2.706 134 D HA 0.149 4.789 4.640 -0.000 0.000 0.236 134 D C -0.146 176.159 176.300 0.008 0.000 1.231 134 D CA -0.326 53.668 54.000 -0.011 0.000 0.828 134 D CB 0.420 41.197 40.800 -0.039 0.000 1.015 134 D HN 0.171 nan 8.370 nan 0.000 0.484 135 L N 1.152 122.412 121.223 0.060 0.000 2.360 135 L HA 0.349 4.689 4.340 -0.000 0.000 0.265 135 L C -1.573 175.355 176.870 0.098 0.000 1.066 135 L CA -2.448 52.447 54.840 0.091 0.000 0.929 135 L CB 1.110 43.268 42.059 0.164 0.000 1.306 135 L HN -0.197 nan 8.230 nan 0.000 0.434 136 P HA -0.214 nan 4.420 nan 0.000 0.218 136 P C 1.506 178.858 177.300 0.088 0.000 1.154 136 P CA 1.582 64.717 63.100 0.058 0.000 0.872 136 P CB 0.277 32.001 31.700 0.041 0.000 0.790 137 S N -3.086 112.663 115.700 0.082 0.000 2.515 137 S HA -0.154 4.316 4.470 -0.000 0.000 0.231 137 S C 0.744 175.405 174.600 0.102 0.000 0.987 137 S CA -0.187 58.059 58.200 0.077 0.000 0.936 137 S CB -1.576 61.650 63.200 0.044 0.000 0.766 137 S HN 0.202 nan 8.310 nan 0.000 0.528 138 Y N 3.149 123.442 120.300 -0.012 0.000 2.805 138 Y HA 0.054 4.604 4.550 -0.000 0.000 0.331 138 Y C 0.584 176.458 175.900 -0.044 0.000 1.241 138 Y CA -0.447 57.636 58.100 -0.028 0.000 1.546 138 Y CB 0.324 38.764 38.460 -0.034 0.000 1.248 138 Y HN 0.088 nan 8.280 nan 0.000 0.559 139 R N 6.190 126.831 120.500 0.235 0.000 2.287 139 R HA 0.235 4.575 4.340 -0.000 0.000 0.327 139 R C -1.017 175.436 176.300 0.255 0.000 1.109 139 R CA -0.593 55.607 56.100 0.166 0.000 1.013 139 R CB 0.438 30.734 30.300 -0.006 0.000 1.126 139 R HN 0.481 nan 8.270 nan 0.000 0.503 140 V N 4.436 124.407 119.914 0.094 0.000 2.540 140 V HA 0.037 4.157 4.120 -0.000 0.000 0.297 140 V C 1.177 177.024 176.094 -0.413 0.000 1.024 140 V CA 0.163 62.354 62.300 -0.182 0.000 1.105 140 V CB 0.149 31.723 31.823 -0.415 0.000 0.938 140 V HN 0.653 nan 8.190 nan 0.000 0.482 141 R N 4.948 125.316 120.500 -0.221 0.000 2.527 141 R HA 0.416 4.756 4.340 -0.000 0.000 0.236 141 R C -2.485 173.743 176.300 -0.119 0.000 1.257 141 R CA -1.746 54.255 56.100 -0.164 0.000 1.088 141 R CB 0.006 30.294 30.300 -0.020 0.000 1.396 141 R HN 0.425 nan 8.270 nan 0.000 0.571 142 P HA 0.164 nan 4.420 nan 0.000 0.287 142 P C -0.704 176.703 177.300 0.178 0.000 1.294 142 P CA 0.080 63.337 63.100 0.261 0.000 0.776 142 P CB 1.066 32.890 31.700 0.206 0.000 0.889 143 G N 2.071 111.000 108.800 0.216 0.000 2.742 143 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.257 143 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.257 143 G C -1.065 173.898 174.900 0.106 0.000 1.143 143 G CA -0.716 44.468 45.100 0.139 0.000 1.064 143 G HN 0.455 nan 8.290 nan 0.000 0.529 144 D N 0.124 120.598 120.400 0.124 0.000 2.671 144 D HA 0.422 5.062 4.640 -0.000 0.000 0.232 144 D C -0.113 176.229 176.300 0.069 0.000 1.114 144 D CA -0.587 53.453 54.000 0.068 0.000 0.858 144 D CB 1.374 42.184 40.800 0.017 0.000 1.544 144 D HN 0.337 nan 8.370 nan 0.000 0.471 145 E N 0.985 121.205 120.200 0.033 0.000 1.986 145 E HA 0.243 4.593 4.350 -0.000 0.000 0.264 145 E C -0.205 176.400 176.600 0.007 0.000 1.023 145 E CA -0.503 55.919 56.400 0.036 0.000 0.834 145 E CB 0.558 30.276 29.700 0.031 0.000 1.111 145 E HN 0.209 nan 8.360 nan 0.000 0.417 146 I N 3.217 123.799 120.570 0.019 0.000 2.204 146 I HA 0.083 4.253 4.170 -0.000 0.000 0.291 146 I C 0.800 176.892 176.117 -0.041 0.000 1.153 146 I CA 0.126 61.387 61.300 -0.065 0.000 1.546 146 I CB -0.424 37.518 38.000 -0.097 0.000 1.490 146 I HN 0.362 nan 8.210 nan 0.000 0.697 147 A N 4.020 126.838 122.820 -0.003 0.000 2.260 147 A HA 0.731 5.050 4.320 -0.000 0.000 0.278 147 A C 0.354 177.977 177.584 0.065 0.000 1.269 147 A CA -0.313 51.773 52.037 0.081 0.000 0.824 147 A CB 0.416 19.451 19.000 0.059 0.000 1.238 147 A HN 0.234 nan 8.150 nan 0.000 0.507 148 V N -1.440 118.560 119.914 0.143 0.000 3.096 148 V HA 0.651 4.770 4.120 -0.000 0.000 0.319 148 V C 0.652 176.790 176.094 0.073 0.000 1.103 148 V CA -0.268 62.104 62.300 0.121 0.000 1.016 148 V CB 1.559 33.495 31.823 0.188 0.000 1.090 148 V HN 1.167 nan 8.190 nan 0.000 0.449 149 A N 0.977 123.839 122.820 0.069 0.000 2.327 149 A HA 0.505 4.825 4.320 -0.000 0.000 0.283 149 A C 1.235 178.846 177.584 0.046 0.000 1.127 149 A CA -0.281 51.791 52.037 0.058 0.000 0.810 149 A CB 0.379 19.427 19.000 0.080 0.000 1.066 149 A HN 0.957 nan 8.150 nan 0.000 0.492 150 E N 2.986 123.208 120.200 0.037 0.000 2.072 150 E HA -0.347 4.003 4.350 -0.000 0.000 0.218 150 E C 1.464 178.077 176.600 0.022 0.000 1.051 150 E CA 2.131 58.547 56.400 0.026 0.000 0.880 150 E CB -0.739 28.974 29.700 0.023 0.000 0.783 150 E HN 0.806 nan 8.360 nan 0.000 0.473 151 K N 0.717 121.135 120.400 0.031 0.000 2.286 151 K HA -0.089 4.230 4.320 -0.000 0.000 0.203 151 K C 1.940 178.541 176.600 0.001 0.000 1.045 151 K CA 1.500 57.803 56.287 0.027 0.000 0.935 151 K CB 0.014 32.544 32.500 0.051 0.000 0.737 151 K HN 0.119 nan 8.250 nan 0.000 0.460 152 S N -0.060 115.643 115.700 0.004 0.000 2.503 152 S HA 0.098 4.568 4.470 -0.000 0.000 0.217 152 S C 1.385 175.954 174.600 -0.051 0.000 0.999 152 S CA -0.091 58.071 58.200 -0.064 0.000 0.914 152 S CB 0.116 63.315 63.200 -0.003 0.000 0.782 152 S HN 0.336 nan 8.310 nan 0.000 0.520 153 R N 2.463 122.957 120.500 -0.010 0.000 2.080 153 R HA -0.004 4.336 4.340 -0.000 0.000 0.236 153 R C 0.121 176.405 176.300 -0.028 0.000 1.137 153 R CA 1.200 57.296 56.100 -0.007 0.000 0.943 153 R CB -0.448 29.853 30.300 0.002 0.000 0.846 153 R HN 0.299 nan 8.270 nan 0.000 0.431 154 N N 1.555 120.236 118.700 -0.031 0.000 3.210 154 N HA 0.087 4.827 4.740 -0.000 0.000 0.314 154 N C -0.720 174.758 175.510 -0.053 0.000 1.291 154 N CA 0.550 53.580 53.050 -0.034 0.000 1.202 154 N CB 0.049 38.521 38.487 -0.024 0.000 1.475 154 N HN 0.183 nan 8.380 nan 0.000 0.554 155 L N 0.111 121.294 121.223 -0.067 0.000 2.362 155 L HA 0.273 4.612 4.340 -0.000 0.000 0.275 155 L C 1.328 178.163 176.870 -0.059 0.000 0.998 155 L CA -0.613 54.175 54.840 -0.087 0.000 0.820 155 L CB 2.261 44.224 42.059 -0.160 0.000 1.270 155 L HN 0.094 nan 8.230 nan 0.000 0.415 156 E N 1.551 121.722 120.200 -0.048 0.000 2.160 156 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 156 E C 1.429 178.013 176.600 -0.027 0.000 0.991 156 E CA 1.100 57.481 56.400 -0.032 0.000 0.810 156 E CB 0.257 29.942 29.700 -0.025 0.000 0.742 156 E HN 0.452 nan 8.360 nan 0.000 0.466 157 L N 0.391 121.595 121.223 -0.031 0.000 2.253 157 L HA 0.033 4.373 4.340 -0.000 0.000 0.205 157 L C 1.892 178.758 176.870 -0.007 0.000 1.078 157 L CA 0.937 55.769 54.840 -0.013 0.000 0.805 157 L CB -0.086 41.971 42.059 -0.004 0.000 0.963 157 L HN 0.081 nan 8.230 nan 0.000 0.459 158 I N -0.357 120.201 120.570 -0.020 0.000 2.361 158 I HA -0.195 3.974 4.170 -0.000 0.000 0.251 158 I C 2.485 178.592 176.117 -0.017 0.000 1.133 158 I CA 0.827 62.128 61.300 0.000 0.000 1.413 158 I CB -0.541 37.456 38.000 -0.006 0.000 1.073 158 I HN 0.345 nan 8.210 nan 0.000 0.424 159 R N 0.649 121.133 120.500 -0.028 0.000 2.109 159 R HA -0.206 4.134 4.340 -0.000 0.000 0.227 159 R C 2.066 178.345 176.300 -0.034 0.000 1.132 159 R CA 1.639 57.719 56.100 -0.034 0.000 0.907 159 R CB -1.038 29.244 30.300 -0.031 0.000 0.825 159 R HN 0.513 nan 8.270 nan 0.000 0.432 160 Q N 0.404 120.189 119.800 -0.025 0.000 2.112 160 Q HA -0.169 4.171 4.340 -0.000 0.000 0.206 160 Q C 1.763 177.747 176.000 -0.026 0.000 0.987 160 Q CA 1.686 57.476 55.803 -0.022 0.000 0.858 160 Q CB -0.276 28.455 28.738 -0.011 0.000 0.905 160 Q HN 0.335 nan 8.270 nan 0.000 0.420 161 N N 0.299 118.987 118.700 -0.019 0.000 2.396 161 N HA -0.045 4.695 4.740 -0.000 0.000 0.180 161 N C 1.452 176.923 175.510 -0.064 0.000 1.028 161 N CA 0.744 53.780 53.050 -0.023 0.000 0.893 161 N CB 0.005 38.498 38.487 0.010 0.000 0.967 161 N HN 0.193 nan 8.380 nan 0.000 0.440 162 L N 0.176 121.353 121.223 -0.077 0.000 2.341 162 L HA -0.025 4.315 4.340 -0.000 0.000 0.214 162 L C 2.092 178.898 176.870 -0.107 0.000 1.115 162 L CA 0.429 55.193 54.840 -0.128 0.000 0.820 162 L CB -0.062 41.923 42.059 -0.122 0.000 0.944 162 L HN 0.057 nan 8.230 nan 0.000 0.452 163 E N 1.011 121.166 120.200 -0.074 0.000 1.983 163 E HA -0.258 4.092 4.350 -0.000 0.000 0.208 163 E C 2.059 178.617 176.600 -0.070 0.000 1.006 163 E CA 1.828 58.191 56.400 -0.063 0.000 0.872 163 E CB -0.352 29.321 29.700 -0.044 0.000 0.806 163 E HN 0.264 nan 8.360 nan 0.000 0.510 164 A N 0.380 123.164 122.820 -0.060 0.000 2.194 164 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 164 A C 2.093 179.628 177.584 -0.083 0.000 1.162 164 A CA 1.801 53.800 52.037 -0.063 0.000 0.674 164 A CB -0.679 18.291 19.000 -0.049 0.000 0.789 164 A HN 0.381 nan 8.150 nan 0.000 0.470 165 M N 0.119 119.658 119.600 -0.101 0.000 2.065 165 M HA -0.086 4.394 4.480 -0.000 0.000 0.259 165 M C 0.713 176.940 176.300 -0.122 0.000 1.069 165 M CA 1.123 56.345 55.300 -0.130 0.000 1.110 165 M CB -1.227 31.270 32.600 -0.173 0.000 1.328 165 M HN 0.307 nan 8.290 nan 0.000 0.405 166 K N 0.898 121.232 120.400 -0.110 0.000 2.397 166 K HA -0.037 4.283 4.320 -0.000 0.000 0.263 166 K C 1.063 177.610 176.600 -0.089 0.000 1.143 166 K CA 0.601 56.830 56.287 -0.096 0.000 1.207 166 K CB -0.814 31.639 32.500 -0.078 0.000 0.804 166 K HN 0.659 nan 8.250 nan 0.000 0.494 167 G N 2.963 111.708 108.800 -0.092 0.000 2.225 167 G HA2 -0.341 3.618 3.960 -0.000 0.000 0.254 167 G HA3 -0.341 3.618 3.960 -0.000 0.000 0.254 167 G C 0.133 174.979 174.900 -0.090 0.000 0.988 167 G CA -0.115 44.934 45.100 -0.084 0.000 0.625 167 G HN 0.599 nan 8.290 nan 0.000 0.527 168 R N 1.543 121.982 120.500 -0.101 0.000 2.288 168 R HA 0.294 4.633 4.340 -0.000 0.000 0.330 168 R C 0.459 176.688 176.300 -0.119 0.000 1.069 168 R CA -0.119 55.916 56.100 -0.107 0.000 0.941 168 R CB 0.307 30.539 30.300 -0.114 0.000 0.998 168 R HN 0.336 nan 8.270 nan 0.000 0.452 169 K N 1.970 122.303 120.400 -0.111 0.000 2.448 169 K HA 0.071 4.391 4.320 -0.000 0.000 0.278 169 K C -0.083 176.428 176.600 -0.148 0.000 1.009 169 K CA 0.006 56.220 56.287 -0.121 0.000 0.995 169 K CB 1.049 33.488 32.500 -0.102 0.000 0.917 169 K HN 0.187 nan 8.250 nan 0.000 0.481 170 V N 1.706 121.510 119.914 -0.184 0.000 3.103 170 V HA 0.477 4.597 4.120 -0.000 0.000 0.318 170 V C 0.230 176.118 176.094 -0.343 0.000 1.114 170 V CA -0.548 61.604 62.300 -0.248 0.000 1.020 170 V CB 1.931 33.598 31.823 -0.260 0.000 1.085 170 V HN 0.967 nan 8.190 nan 0.000 0.446 171 G N 3.235 111.719 108.800 -0.527 0.000 2.351 171 G HA2 0.027 3.987 3.960 -0.000 0.000 0.231 171 G HA3 0.027 3.987 3.960 -0.000 0.000 0.231 171 G C -1.820 172.654 174.900 -0.711 0.000 1.163 171 G CA 0.055 44.642 45.100 -0.855 0.000 0.861 171 G HN 0.693 nan 8.290 nan 0.000 0.500 172 P HA -0.085 nan 4.420 nan 0.000 0.219 172 P C 1.178 178.419 177.300 -0.098 0.000 1.146 172 P CA 1.500 64.514 63.100 -0.143 0.000 0.808 172 P CB 0.052 31.777 31.700 0.043 0.000 0.779 173 W N -0.860 120.356 121.300 -0.141 0.000 3.438 173 W HA 0.470 5.130 4.660 -0.000 0.000 0.322 173 W C -0.539 175.801 176.519 -0.297 0.000 1.261 173 W CA -0.343 56.869 57.345 -0.221 0.000 1.788 173 W CB -0.879 28.406 29.460 -0.291 0.000 1.065 173 W HN -0.234 nan 8.180 nan 0.000 0.715 174 L N 1.835 122.749 121.223 -0.515 0.000 2.409 174 L HA 0.675 5.015 4.340 -0.000 0.000 0.255 174 L C 0.023 176.744 176.870 -0.249 0.000 1.027 174 L CA -1.207 53.367 54.840 -0.443 0.000 0.834 174 L CB 2.233 43.897 42.059 -0.659 0.000 1.426 174 L HN -0.032 nan 8.230 nan 0.000 0.411 175 S N 1.006 116.617 115.700 -0.148 0.000 2.595 175 S HA 0.848 5.318 4.470 -0.000 0.000 0.281 175 S C -1.386 173.169 174.600 -0.074 0.000 1.117 175 S CA -0.697 57.443 58.200 -0.100 0.000 0.873 175 S CB 2.447 65.614 63.200 -0.054 0.000 1.108 175 S HN 0.495 nan 8.310 nan 0.000 0.477 176 L N 2.168 123.343 121.223 -0.080 0.000 2.563 176 L HA 0.441 4.781 4.340 -0.000 0.000 0.259 176 L C -0.656 176.165 176.870 -0.082 0.000 1.034 176 L CA -0.163 54.627 54.840 -0.084 0.000 0.899 176 L CB 1.311 43.289 42.059 -0.134 0.000 1.159 176 L HN 1.021 nan 8.230 nan 0.000 0.456 177 D N 3.400 123.769 120.400 -0.052 0.000 2.662 177 D HA -0.007 4.633 4.640 -0.000 0.000 0.228 177 D C 1.254 177.512 176.300 -0.069 0.000 1.093 177 D CA 0.089 54.060 54.000 -0.048 0.000 1.075 177 D CB 0.630 41.417 40.800 -0.021 0.000 1.122 177 D HN 0.489 nan 8.370 nan 0.000 0.475 178 V N 2.354 122.208 119.914 -0.100 0.000 2.357 178 V HA -0.338 3.782 4.120 -0.000 0.000 0.257 178 V C 2.270 178.306 176.094 -0.097 0.000 1.082 178 V CA 1.803 64.026 62.300 -0.128 0.000 1.078 178 V CB -0.630 31.118 31.823 -0.125 0.000 0.663 178 V HN 0.486 nan 8.190 nan 0.000 0.455 179 E N 0.901 121.061 120.200 -0.068 0.000 2.035 179 E HA -0.211 4.138 4.350 -0.000 0.000 0.204 179 E C 2.136 178.711 176.600 -0.041 0.000 1.025 179 E CA 1.578 57.947 56.400 -0.050 0.000 0.835 179 E CB -0.568 29.110 29.700 -0.037 0.000 0.764 179 E HN 0.662 nan 8.360 nan 0.000 0.457 180 G N 1.381 110.164 108.800 -0.029 0.000 3.210 180 G HA2 0.059 4.019 3.960 -0.000 0.000 0.220 180 G HA3 0.059 4.019 3.960 -0.000 0.000 0.220 180 G C 0.604 175.504 174.900 -0.001 0.000 1.200 180 G CA 0.242 45.336 45.100 -0.010 0.000 0.834 180 G HN 0.354 nan 8.290 nan 0.000 0.524 181 M N -0.114 119.463 119.600 -0.038 0.000 2.405 181 M HA -0.209 4.270 4.480 -0.000 0.000 0.181 181 M C -0.596 175.750 176.300 0.077 0.000 0.878 181 M CA 1.124 56.389 55.300 -0.059 0.000 0.537 181 M CB -1.922 30.657 32.600 -0.034 0.000 1.090 181 M HN 0.386 nan 8.290 nan 0.000 0.874 182 K N 0.269 120.716 120.400 0.080 0.000 2.690 182 K HA 0.695 5.015 4.320 -0.000 0.000 0.264 182 K C -0.325 176.390 176.600 0.191 0.000 1.040 182 K CA -0.321 56.093 56.287 0.211 0.000 0.946 182 K CB 1.351 33.921 32.500 0.118 0.000 1.268 182 K HN 0.366 nan 8.250 nan 0.000 0.473 183 G N 2.433 111.456 108.800 0.372 0.000 2.477 183 G HA2 0.489 4.449 3.960 -0.000 0.000 0.304 183 G HA3 0.489 4.449 3.960 -0.000 0.000 0.304 183 G C -1.001 173.999 174.900 0.167 0.000 1.175 183 G CA -0.733 44.509 45.100 0.238 0.000 0.907 183 G HN 0.468 nan 8.290 nan 0.000 0.509 184 K N -0.537 119.932 120.400 0.114 0.000 2.375 184 K HA 0.376 4.696 4.320 -0.000 0.000 0.249 184 K C -1.766 174.926 176.600 0.153 0.000 0.942 184 K CA -0.628 55.732 56.287 0.121 0.000 0.806 184 K CB 2.848 35.394 32.500 0.076 0.000 1.227 184 K HN 0.367 nan 8.250 nan 0.000 0.430 185 F N 3.610 123.603 119.950 0.071 0.000 2.361 185 F HA 0.252 4.778 4.527 -0.000 0.000 0.364 185 F C 0.455 176.327 175.800 0.120 0.000 1.120 185 F CA -0.454 57.621 58.000 0.125 0.000 1.102 185 F CB 0.477 39.555 39.000 0.130 0.000 1.183 185 F HN 0.451 nan 8.300 nan 0.000 0.476 186 L N 5.133 126.375 121.223 0.032 0.000 2.298 186 L HA 0.243 4.583 4.340 -0.000 0.000 0.209 186 L C 0.543 177.491 176.870 0.130 0.000 1.084 186 L CA 0.256 55.146 54.840 0.083 0.000 0.816 186 L CB -0.078 41.989 42.059 0.014 0.000 0.967 186 L HN 0.594 nan 8.230 nan 0.000 0.460 187 R N -1.215 119.347 120.500 0.103 0.000 2.741 187 R HA 0.395 4.735 4.340 -0.000 0.000 0.274 187 R C -1.599 174.790 176.300 0.148 0.000 1.029 187 R CA -0.926 55.267 56.100 0.155 0.000 0.880 187 R CB 0.818 31.180 30.300 0.104 0.000 1.264 187 R HN -0.181 nan 8.270 nan 0.000 0.465 188 L N 2.723 124.034 121.223 0.147 0.000 2.278 188 L HA 0.403 4.743 4.340 -0.000 0.000 0.287 188 L C -1.756 175.061 176.870 -0.088 0.000 1.072 188 L CA -1.995 52.886 54.840 0.068 0.000 0.819 188 L CB 0.848 42.950 42.059 0.071 0.000 1.176 188 L HN 0.489 nan 8.230 nan 0.000 0.435 189 P HA -0.029 nan 4.420 nan 0.000 0.266 189 P C -0.777 176.402 177.300 -0.203 0.000 1.193 189 P CA -0.191 62.669 63.100 -0.401 0.000 0.770 189 P CB 0.902 31.986 31.700 -1.028 0.000 0.836 190 D N 0.830 121.169 120.400 -0.102 0.000 2.348 190 D HA 0.084 4.724 4.640 -0.000 0.000 0.249 190 D C 1.342 177.600 176.300 -0.069 0.000 1.110 190 D CA -0.542 53.424 54.000 -0.057 0.000 0.967 190 D CB 0.872 41.667 40.800 -0.008 0.000 1.139 190 D HN 0.071 nan 8.370 nan 0.000 0.466 191 R N 1.221 121.692 120.500 -0.047 0.000 2.103 191 R HA -0.190 4.150 4.340 -0.000 0.000 0.242 191 R C 1.427 177.717 176.300 -0.017 0.000 1.142 191 R CA 2.041 58.117 56.100 -0.040 0.000 0.960 191 R CB -0.354 29.933 30.300 -0.023 0.000 0.858 191 R HN 0.481 nan 8.270 nan 0.000 0.439 192 E N 0.500 120.702 120.200 0.004 0.000 2.047 192 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 192 E C 1.656 178.289 176.600 0.056 0.000 0.987 192 E CA 1.505 57.922 56.400 0.029 0.000 0.799 192 E CB -0.321 29.399 29.700 0.032 0.000 0.752 192 E HN 0.384 nan 8.360 nan 0.000 0.449 193 D N 0.132 120.575 120.400 0.072 0.000 2.254 193 D HA -0.155 4.485 4.640 -0.000 0.000 0.201 193 D C 0.083 176.505 176.300 0.203 0.000 0.998 193 D CA 0.869 54.977 54.000 0.181 0.000 0.885 193 D CB -0.037 40.894 40.800 0.217 0.000 0.915 193 D HN 0.101 nan 8.370 nan 0.000 0.460 194 L N 0.495 121.745 121.223 0.046 0.000 2.264 194 L HA 0.511 4.851 4.340 -0.000 0.000 0.289 194 L C 0.168 177.085 176.870 0.077 0.000 1.044 194 L CA -0.619 54.250 54.840 0.048 0.000 0.807 194 L CB 0.928 42.959 42.059 -0.046 0.000 1.192 194 L HN -0.195 nan 8.230 nan 0.000 0.425 195 A N 6.089 128.975 122.820 0.110 0.000 2.310 195 A HA 0.820 5.140 4.320 -0.000 0.000 0.304 195 A C -0.920 176.726 177.584 0.104 0.000 1.231 195 A CA -0.369 51.724 52.037 0.093 0.000 0.799 195 A CB 0.929 19.982 19.000 0.088 0.000 1.162 195 A HN 0.503 nan 8.150 nan 0.000 0.486 196 L N 1.666 122.947 121.223 0.096 0.000 2.466 196 L HA 0.662 5.002 4.340 -0.000 0.000 0.258 196 L C -2.508 174.416 176.870 0.090 0.000 0.973 196 L CA -1.672 53.233 54.840 0.109 0.000 0.826 196 L CB 1.069 43.208 42.059 0.133 0.000 1.372 196 L HN 0.311 nan 8.230 nan 0.000 0.409 197 P HA 0.251 nan 4.420 nan 0.000 0.225 197 P C -0.843 176.490 177.300 0.055 0.000 1.768 197 P CA 0.060 63.201 63.100 0.068 0.000 0.943 197 P CB 0.262 32.003 31.700 0.068 0.000 1.936 198 V N 1.392 121.340 119.914 0.057 0.000 2.752 198 V HA 0.186 4.305 4.120 -0.000 0.000 0.302 198 V C -0.303 175.820 176.094 0.047 0.000 1.133 198 V CA -0.796 61.534 62.300 0.050 0.000 0.919 198 V CB 2.353 34.215 31.823 0.066 0.000 1.026 198 V HN 0.150 nan 8.190 nan 0.000 0.429 199 N N 4.011 122.735 118.700 0.040 0.000 2.402 199 N HA 0.091 4.831 4.740 -0.000 0.000 0.252 199 N C 1.386 176.927 175.510 0.051 0.000 1.118 199 N CA -0.115 52.959 53.050 0.041 0.000 0.945 199 N CB 1.157 39.665 38.487 0.035 0.000 1.147 199 N HN 0.814 nan 8.380 nan 0.000 0.495 200 E N 3.379 123.610 120.200 0.052 0.000 2.160 200 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 200 E C 0.601 177.245 176.600 0.073 0.000 0.991 200 E CA 1.055 57.496 56.400 0.069 0.000 0.810 200 E CB -0.067 29.661 29.700 0.046 0.000 0.742 200 E HN 0.579 nan 8.360 nan 0.000 0.466 201 Q N 1.132 120.966 119.800 0.056 0.000 1.998 201 Q HA -0.138 4.202 4.340 -0.000 0.000 0.209 201 Q C 2.660 178.710 176.000 0.083 0.000 1.002 201 Q CA 1.502 57.342 55.803 0.061 0.000 0.858 201 Q CB -0.644 28.123 28.738 0.049 0.000 0.932 201 Q HN 0.419 nan 8.270 nan 0.000 0.416 202 L N 0.289 121.555 121.223 0.071 0.000 2.137 202 L HA -0.227 4.113 4.340 -0.000 0.000 0.213 202 L C 2.502 179.431 176.870 0.099 0.000 1.085 202 L CA 1.081 55.966 54.840 0.075 0.000 0.760 202 L CB -0.808 41.279 42.059 0.047 0.000 0.893 202 L HN 0.090 nan 8.230 nan 0.000 0.434 203 V N -0.161 119.812 119.914 0.099 0.000 2.244 203 V HA -0.275 3.845 4.120 -0.000 0.000 0.244 203 V C 2.459 178.666 176.094 0.188 0.000 1.042 203 V CA 1.371 63.732 62.300 0.100 0.000 1.006 203 V CB -0.313 31.615 31.823 0.175 0.000 0.641 203 V HN 0.254 nan 8.190 nan 0.000 0.446 204 I N 0.222 120.960 120.570 0.281 0.000 2.285 204 I HA -0.327 3.843 4.170 -0.000 0.000 0.253 204 I C 2.463 178.753 176.117 0.290 0.000 1.104 204 I CA 1.990 63.549 61.300 0.431 0.000 1.372 204 I CB -1.011 37.115 38.000 0.211 0.000 1.057 204 I HN 0.546 nan 8.210 nan 0.000 0.431 205 E N -0.446 119.864 120.200 0.184 0.000 2.122 205 E HA -0.174 4.176 4.350 -0.000 0.000 0.190 205 E C 2.080 178.767 176.600 0.144 0.000 0.977 205 E CA 0.519 57.003 56.400 0.140 0.000 0.820 205 E CB -0.188 29.581 29.700 0.114 0.000 0.770 205 E HN 0.408 nan 8.360 nan 0.000 0.462 206 F N 0.361 120.310 119.950 -0.002 0.000 2.307 206 F HA -0.198 4.328 4.527 -0.000 0.000 0.301 206 F C 1.320 177.219 175.800 0.166 0.000 1.076 206 F CA 1.314 59.321 58.000 0.013 0.000 1.383 206 F CB 0.053 38.975 39.000 -0.129 0.000 1.055 206 F HN 0.046 nan 8.300 nan 0.000 0.526 207 Y N -1.611 118.656 120.300 -0.055 0.000 2.458 207 Y HA 0.092 4.642 4.550 -0.000 0.000 0.256 207 Y C 1.889 177.642 175.900 -0.246 0.000 1.159 207 Y CA -0.207 57.714 58.100 -0.299 0.000 1.261 207 Y CB 0.166 38.161 38.460 -0.775 0.000 1.119 207 Y HN -0.083 nan 8.280 nan 0.000 0.524 208 S N 0.144 115.855 115.700 0.019 0.000 2.575 208 S HA 0.019 4.489 4.470 -0.000 0.000 0.215 208 S C 0.964 175.537 174.600 -0.046 0.000 0.966 208 S CA -0.315 57.881 58.200 -0.007 0.000 0.911 208 S CB -0.242 62.978 63.200 0.033 0.000 0.780 208 S HN 0.357 nan 8.310 nan 0.000 0.514 209 R N 0.000 120.445 120.500 -0.092 0.000 2.786 209 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 209 R CA 0.000 56.025 56.100 -0.124 0.000 0.921 209 R CB 0.000 30.170 30.300 -0.217 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535