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 1dki_1_D DATA FIRST_RESID 1 DATA SEQUENCE QPVVKSLLDS KGIHYNQGNP YNLLTPVIEK VKPGEQSFVG QHAATGSVAT DATA SEQUENCE ATAQIMKYHN YPNKGLKDYT YTLSSNNPYF NHPKNLFAAI STRQYNWNNI DATA SEQUENCE LPTYSGRESN VQKMAISELM ADVGISVDMD YGPSSGSAGS SRVQRALKEN DATA SEQUENCE FGYNQSVHQI NRGDFSKQDW EAQIDKELSQ NQPVYYQGVG KVGGHAFVID DATA SEQUENCE GADGRNFYHV NWGWGGVSDG FFRLDALNPX XXXXXXXXXX XXXYQSAVVG DATA SEQUENCE IKP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.984 176.000 -0.026 0.000 1.003 1 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 1 Q CB 0.000 28.709 28.738 -0.048 0.000 1.108 2 P HA 0.128 nan 4.420 nan 0.000 0.270 2 P C -0.907 176.378 177.300 -0.025 0.000 1.223 2 P CA -0.444 62.647 63.100 -0.015 0.000 0.785 2 P CB 0.645 32.343 31.700 -0.003 0.000 0.923 3 V N 2.377 122.277 119.914 -0.024 0.000 2.461 3 V HA 0.228 4.350 4.120 0.003 0.000 0.275 3 V C 0.142 176.236 176.094 -0.001 0.000 1.047 3 V CA -0.184 62.103 62.300 -0.022 0.000 0.955 3 V CB 1.313 33.117 31.823 -0.033 0.000 0.988 3 V HN 0.217 nan 8.190 nan 0.000 0.471 4 V N 5.681 125.607 119.914 0.020 0.000 2.482 4 V HA 0.396 4.518 4.120 0.003 0.000 0.295 4 V C 0.022 176.136 176.094 0.033 0.000 1.026 4 V CA -1.140 61.172 62.300 0.020 0.000 0.856 4 V CB 1.856 33.690 31.823 0.018 0.000 1.001 4 V HN 0.722 nan 8.190 nan 0.000 0.424 5 K N 2.111 122.517 120.400 0.009 0.000 2.350 5 K HA 0.198 4.520 4.320 0.003 0.000 0.279 5 K C 0.727 177.279 176.600 -0.079 0.000 1.027 5 K CA 0.118 56.399 56.287 -0.010 0.000 0.969 5 K CB 1.117 33.609 32.500 -0.013 0.000 0.954 5 K HN 0.740 nan 8.250 nan 0.000 0.474 6 S N 3.587 119.165 115.700 -0.202 0.000 3.225 6 S HA -0.106 4.366 4.470 0.003 0.000 0.378 6 S C 1.618 176.111 174.600 -0.179 0.000 1.190 6 S CA -0.175 57.826 58.200 -0.332 0.000 1.104 6 S CB -0.285 62.510 63.200 -0.675 0.000 0.795 6 S HN 0.478 nan 8.310 nan 0.000 0.517 7 L N 5.477 126.599 121.223 -0.168 0.000 2.046 7 L HA -0.140 4.202 4.340 0.003 0.000 0.208 7 L C 2.321 179.147 176.870 -0.074 0.000 1.077 7 L CA 1.265 56.013 54.840 -0.153 0.000 0.747 7 L CB -0.463 41.331 42.059 -0.441 0.000 0.896 7 L HN 0.670 nan 8.230 nan 0.000 0.432 8 L N -0.584 120.546 121.223 -0.156 0.000 2.056 8 L HA -0.191 4.151 4.340 0.003 0.000 0.207 8 L C 2.159 178.936 176.870 -0.156 0.000 1.078 8 L CA 0.972 55.733 54.840 -0.132 0.000 0.749 8 L CB -0.663 41.276 42.059 -0.200 0.000 0.901 8 L HN 0.255 nan 8.230 nan 0.000 0.433 9 D N -0.120 120.202 120.400 -0.130 0.000 2.178 9 D HA -0.154 4.488 4.640 0.003 0.000 0.201 9 D C 2.371 178.656 176.300 -0.024 0.000 0.980 9 D CA 1.583 55.551 54.000 -0.053 0.000 0.842 9 D CB -0.060 40.717 40.800 -0.039 0.000 0.948 9 D HN 0.320 nan 8.370 nan 0.000 0.472 10 S N -0.254 115.431 115.700 -0.025 0.000 2.474 10 S HA -0.074 4.398 4.470 0.003 0.000 0.235 10 S C 1.444 176.040 174.600 -0.007 0.000 0.997 10 S CA 0.689 58.889 58.200 -0.000 0.000 0.949 10 S CB -0.047 63.166 63.200 0.022 0.000 0.766 10 S HN 0.175 nan 8.310 nan 0.000 0.517 11 K N 0.312 120.699 120.400 -0.022 0.000 2.387 11 K HA 0.331 4.653 4.320 0.003 0.000 0.203 11 K C 0.858 177.421 176.600 -0.062 0.000 1.030 11 K CA 0.249 56.502 56.287 -0.056 0.000 1.099 11 K CB 0.514 32.955 32.500 -0.099 0.000 0.863 11 K HN 0.425 nan 8.250 nan 0.000 0.529 12 G N 2.405 111.171 108.800 -0.057 0.000 2.249 12 G HA2 -0.269 3.693 3.960 0.003 0.000 0.273 12 G HA3 -0.269 3.693 3.960 0.003 0.000 0.273 12 G C 0.009 174.800 174.900 -0.181 0.000 1.036 12 G CA -0.020 45.074 45.100 -0.010 0.000 0.824 12 G HN 0.292 nan 8.290 nan 0.000 0.504 13 I N 0.563 120.877 120.570 -0.427 0.000 2.337 13 I HA 0.376 4.548 4.170 0.003 0.000 0.291 13 I C 0.295 175.934 176.117 -0.796 0.000 1.046 13 I CA -0.416 60.590 61.300 -0.489 0.000 1.324 13 I CB 0.679 38.427 38.000 -0.421 0.000 1.409 13 I HN 0.213 nan 8.210 nan 0.000 0.494 14 H N 5.378 124.421 119.070 -0.044 0.000 2.852 14 H HA 0.361 4.918 4.556 0.003 0.000 0.274 14 H C -1.102 174.369 175.328 0.238 0.000 1.321 14 H CA -0.411 55.676 56.048 0.064 0.000 1.582 14 H CB 0.571 30.406 29.762 0.122 0.000 1.699 14 H HN 0.456 nan 8.280 nan 0.000 0.546 15 Y N 1.016 121.312 120.300 -0.006 0.000 2.408 15 Y HA 0.311 4.863 4.550 0.003 0.000 0.324 15 Y C 0.721 176.284 175.900 -0.562 0.000 1.302 15 Y CA -0.918 56.965 58.100 -0.360 0.000 1.384 15 Y CB 1.283 39.544 38.460 -0.332 0.000 1.367 15 Y HN 0.481 nan 8.280 nan 0.000 0.525 16 N N -0.755 117.312 118.700 -1.055 0.000 3.278 16 N HA 0.172 4.914 4.740 0.003 0.000 0.307 16 N C -0.517 174.619 175.510 -0.623 0.000 1.551 16 N CA -0.386 52.302 53.050 -0.603 0.000 0.794 16 N CB 1.892 40.258 38.487 -0.201 0.000 1.770 16 N HN 0.631 nan 8.380 nan 0.000 0.612 17 Q N -0.751 118.801 119.800 -0.413 0.000 2.317 17 Q HA 0.299 4.641 4.340 0.003 0.000 0.220 17 Q C 0.707 176.714 176.000 0.012 0.000 0.873 17 Q CA -0.144 55.495 55.803 -0.273 0.000 0.936 17 Q CB 1.247 29.692 28.738 -0.489 0.000 1.105 17 Q HN 0.598 nan 8.270 nan 0.000 0.520 18 G N 0.937 109.819 108.800 0.137 0.000 2.849 18 G HA2 0.066 4.028 3.960 0.003 0.000 0.174 18 G HA3 0.066 4.028 3.960 0.003 0.000 0.174 18 G C -0.336 174.683 174.900 0.198 0.000 1.370 18 G CA -0.507 44.706 45.100 0.188 0.000 1.040 18 G HN 0.097 nan 8.290 nan 0.000 0.582 19 N N 1.312 120.093 118.700 0.135 0.000 2.458 19 N HA 0.083 4.825 4.740 0.003 0.000 0.258 19 N C -1.620 173.880 175.510 -0.018 0.000 1.219 19 N CA -0.877 52.189 53.050 0.027 0.000 0.902 19 N CB 1.685 40.191 38.487 0.032 0.000 1.076 19 N HN 0.084 nan 8.380 nan 0.000 0.455 20 P HA 0.066 nan 4.420 nan 0.000 0.268 20 P C 0.375 177.367 177.300 -0.514 0.000 1.329 20 P CA 0.204 63.066 63.100 -0.397 0.000 0.899 20 P CB -0.026 31.400 31.700 -0.456 0.000 1.378 21 Y N 2.406 122.533 120.300 -0.289 0.000 2.207 21 Y HA -0.174 4.378 4.550 0.004 0.000 0.287 21 Y C 2.022 177.787 175.900 -0.225 0.000 1.156 21 Y CA 1.601 59.512 58.100 -0.315 0.000 1.182 21 Y CB -1.101 37.206 38.460 -0.256 0.000 0.979 21 Y HN 0.144 nan 8.280 nan 0.000 0.521 22 N N 0.351 119.037 118.700 -0.025 0.000 2.295 22 N HA 0.014 4.756 4.740 0.003 0.000 0.221 22 N C 0.693 176.068 175.510 -0.225 0.000 1.129 22 N CA 0.197 53.220 53.050 -0.045 0.000 0.836 22 N CB -0.780 37.743 38.487 0.060 0.000 1.040 22 N HN 0.390 nan 8.380 nan 0.000 0.494 23 L N -0.489 120.532 121.223 -0.336 0.000 2.353 23 L HA 0.061 4.403 4.340 0.003 0.000 0.220 23 L C 1.313 177.789 176.870 -0.656 0.000 1.133 23 L CA 0.907 55.392 54.840 -0.591 0.000 0.798 23 L CB -0.047 41.786 42.059 -0.377 0.000 0.922 23 L HN 0.222 nan 8.230 nan 0.000 0.445 24 L N -1.226 119.803 121.223 -0.323 0.000 2.959 24 L HA 0.141 4.483 4.340 0.003 0.000 0.259 24 L C 0.972 177.803 176.870 -0.065 0.000 1.185 24 L CA -0.311 54.437 54.840 -0.154 0.000 0.998 24 L CB 0.197 42.197 42.059 -0.098 0.000 1.337 24 L HN 0.194 nan 8.230 nan 0.000 0.555 25 T N -2.603 111.914 114.554 -0.061 0.000 2.828 25 T HA 0.322 4.674 4.350 0.003 0.000 0.290 25 T C -2.489 172.159 174.700 -0.087 0.000 1.019 25 T CA -1.583 60.400 62.100 -0.195 0.000 1.031 25 T CB 0.611 69.333 68.868 -0.242 0.000 1.001 25 T HN -0.198 nan 8.240 nan 0.000 0.531 26 P HA 0.220 nan 4.420 nan 0.000 0.266 26 P C -0.699 176.653 177.300 0.087 0.000 1.195 26 P CA -0.412 62.600 63.100 -0.146 0.000 0.768 26 P CB 0.343 31.788 31.700 -0.426 0.000 0.838 27 V N 5.605 125.564 119.914 0.074 0.000 2.461 27 V HA 0.119 4.241 4.120 0.003 0.000 0.275 27 V C 0.901 177.042 176.094 0.078 0.000 1.047 27 V CA -0.336 61.923 62.300 -0.068 0.000 0.955 27 V CB 0.213 31.900 31.823 -0.227 0.000 0.988 27 V HN 0.432 nan 8.190 nan 0.000 0.471 28 I N 4.689 125.209 120.570 -0.083 0.000 2.752 28 I HA -0.021 4.150 4.170 0.003 0.000 0.289 28 I C 1.240 177.195 176.117 -0.271 0.000 1.197 28 I CA 0.684 61.756 61.300 -0.379 0.000 1.432 28 I CB 0.424 38.296 38.000 -0.214 0.000 1.359 28 I HN 0.768 nan 8.210 nan 0.000 0.571 29 E N 4.916 124.877 120.200 -0.398 0.000 2.413 29 E HA 0.139 4.491 4.350 0.003 0.000 0.203 29 E C -0.135 176.401 176.600 -0.106 0.000 0.957 29 E CA 0.268 56.568 56.400 -0.167 0.000 0.950 29 E CB 0.549 30.192 29.700 -0.096 0.000 0.957 29 E HN 0.533 nan 8.360 nan 0.000 0.497 30 K N 0.684 121.011 120.400 -0.122 0.000 2.400 30 K HA 0.498 4.820 4.320 0.003 0.000 0.246 30 K C -0.993 175.630 176.600 0.038 0.000 0.995 30 K CA -0.794 55.469 56.287 -0.040 0.000 0.840 30 K CB 3.004 35.467 32.500 -0.062 0.000 1.293 30 K HN -0.217 nan 8.250 nan 0.000 0.445 31 V N 2.016 121.948 119.914 0.031 0.000 2.439 31 V HA 0.194 4.316 4.120 0.003 0.000 0.282 31 V C -0.053 176.041 176.094 -0.000 0.000 1.039 31 V CA -0.655 61.691 62.300 0.077 0.000 0.913 31 V CB 1.172 33.028 31.823 0.055 0.000 0.983 31 V HN 0.613 nan 8.190 nan 0.000 0.460 32 K N 6.421 126.819 120.400 -0.003 0.000 2.297 32 K HA 0.323 4.644 4.320 0.003 0.000 0.286 32 K C -2.490 174.097 176.600 -0.022 0.000 1.053 32 K CA -1.582 54.620 56.287 -0.141 0.000 0.940 32 K CB 0.962 33.313 32.500 -0.249 0.000 1.019 32 K HN 0.354 nan 8.250 nan 0.000 0.475 33 P HA -0.037 nan 4.420 nan 0.000 0.262 33 P C 0.257 177.566 177.300 0.015 0.000 1.182 33 P CA 1.003 64.100 63.100 -0.005 0.000 0.761 33 P CB 0.591 32.283 31.700 -0.014 0.000 0.795 34 G N 1.493 110.309 108.800 0.028 0.000 2.176 34 G HA2 -0.242 3.720 3.960 0.003 0.000 0.253 34 G HA3 -0.242 3.720 3.960 0.003 0.000 0.253 34 G C 0.056 174.993 174.900 0.062 0.000 0.979 34 G CA 0.068 45.190 45.100 0.037 0.000 0.641 34 G HN 0.626 nan 8.290 nan 0.000 0.530 35 E N 0.155 120.407 120.200 0.087 0.000 2.277 35 E HA 0.559 4.911 4.350 0.003 0.000 0.266 35 E C 0.353 177.040 176.600 0.145 0.000 0.901 35 E CA -0.762 55.725 56.400 0.145 0.000 0.782 35 E CB 1.000 30.830 29.700 0.217 0.000 1.228 35 E HN 0.383 nan 8.360 nan 0.000 0.424 36 Q N 0.616 120.501 119.800 0.141 0.000 2.524 36 Q HA 0.097 4.439 4.340 0.003 0.000 0.246 36 Q C -0.338 175.702 176.000 0.067 0.000 1.063 36 Q CA 0.149 55.977 55.803 0.041 0.000 0.945 36 Q CB 0.917 29.615 28.738 -0.067 0.000 1.292 36 Q HN 0.347 nan 8.270 nan 0.000 0.518 37 S N 0.113 115.786 115.700 -0.045 0.000 2.565 37 S HA 0.261 4.733 4.470 0.003 0.000 0.274 37 S C -0.552 173.942 174.600 -0.178 0.000 1.309 37 S CA -0.423 57.780 58.200 0.004 0.000 1.043 37 S CB 0.212 63.403 63.200 -0.016 0.000 0.939 37 S HN 0.493 nan 8.310 nan 0.000 0.504 38 F N 3.067 123.033 119.950 0.025 0.000 2.775 38 F HA 0.319 4.848 4.527 0.003 0.000 0.313 38 F C 0.220 175.999 175.800 -0.036 0.000 1.121 38 F CA -0.424 57.571 58.000 -0.008 0.000 1.206 38 F CB 0.419 39.397 39.000 -0.036 0.000 1.052 38 F HN 0.267 nan 8.300 nan 0.000 0.524 39 V N 1.137 121.111 119.914 0.101 0.000 2.599 39 V HA 0.299 4.421 4.120 0.003 0.000 0.300 39 V C 1.246 177.339 176.094 -0.003 0.000 1.034 39 V CA 1.483 63.798 62.300 0.026 0.000 1.115 39 V CB 0.283 32.111 31.823 0.008 0.000 0.934 39 V HN 0.716 nan 8.190 nan 0.000 0.485 40 G N 3.586 112.366 108.800 -0.035 0.000 2.234 40 G HA2 -0.197 3.765 3.960 0.003 0.000 0.235 40 G HA3 -0.197 3.765 3.960 0.003 0.000 0.235 40 G C 0.175 175.030 174.900 -0.076 0.000 0.997 40 G CA 0.037 45.104 45.100 -0.055 0.000 0.623 40 G HN 0.630 nan 8.290 nan 0.000 0.514 41 Q N 0.838 120.625 119.800 -0.021 0.000 2.259 41 Q HA 0.417 4.759 4.340 0.003 0.000 0.246 41 Q C -0.149 175.820 176.000 -0.050 0.000 0.920 41 Q CA -0.689 55.124 55.803 0.018 0.000 0.895 41 Q CB 0.808 29.634 28.738 0.148 0.000 1.220 41 Q HN 0.512 nan 8.270 nan 0.000 0.439 42 H N 0.436 119.539 119.070 0.055 0.000 2.732 42 H HA 0.174 4.732 4.556 0.003 0.000 0.351 42 H C -0.083 175.274 175.328 0.049 0.000 1.090 42 H CA -0.088 55.982 56.048 0.036 0.000 1.431 42 H CB 0.971 30.739 29.762 0.010 0.000 1.447 42 H HN 0.717 nan 8.280 nan 0.000 0.582 43 A N 2.479 125.386 122.820 0.145 0.000 2.448 43 A HA 0.392 4.714 4.320 0.003 0.000 0.239 43 A C 0.536 178.233 177.584 0.188 0.000 1.080 43 A CA 0.042 52.172 52.037 0.154 0.000 0.779 43 A CB -0.000 19.161 19.000 0.269 0.000 1.026 43 A HN 0.848 nan 8.150 nan 0.000 0.499 44 A N 0.629 123.554 122.820 0.175 0.000 2.466 44 A HA 0.398 4.720 4.320 0.003 0.000 0.238 44 A C 1.605 179.322 177.584 0.222 0.000 1.074 44 A CA 0.482 52.615 52.037 0.160 0.000 0.774 44 A CB -0.358 18.719 19.000 0.128 0.000 1.015 44 A HN 1.662 nan 8.150 nan 0.000 0.498 45 T N -0.274 114.359 114.554 0.133 0.000 2.915 45 T HA 0.375 4.727 4.350 0.003 0.000 0.269 45 T C 1.092 175.842 174.700 0.083 0.000 1.071 45 T CA 0.993 63.185 62.100 0.154 0.000 1.132 45 T CB -0.792 68.100 68.868 0.040 0.000 0.878 45 T HN 2.630 nan 8.240 nan 0.000 0.479 46 G N 0.726 109.533 108.800 0.011 0.000 2.907 46 G HA2 -0.003 3.959 3.960 0.003 0.000 0.686 46 G HA3 -0.003 3.959 3.960 0.003 0.000 0.686 46 G C 0.538 175.409 174.900 -0.047 0.000 1.115 46 G CA 0.182 45.271 45.100 -0.018 0.000 0.760 46 G HN 0.898 nan 8.290 nan 0.000 0.620 47 S N 0.310 116.006 115.700 -0.007 0.000 2.400 47 S HA -0.122 4.350 4.470 0.003 0.000 0.232 47 S C 2.373 176.987 174.600 0.024 0.000 1.025 47 S CA 2.222 60.419 58.200 -0.006 0.000 0.993 47 S CB -0.093 63.188 63.200 0.136 0.000 0.808 47 S HN 1.407 nan 8.310 nan 0.000 0.478 48 V N 2.313 122.254 119.914 0.045 0.000 2.343 48 V HA -0.095 4.027 4.120 0.003 0.000 0.247 48 V C 3.137 179.278 176.094 0.079 0.000 1.051 48 V CA 1.704 64.074 62.300 0.118 0.000 1.036 48 V CB -1.446 30.407 31.823 0.050 0.000 0.654 48 V HN 0.688 nan 8.190 nan 0.000 0.451 49 A N -0.586 122.236 122.820 0.004 0.000 1.897 49 A HA -0.174 4.148 4.320 0.003 0.000 0.215 49 A C 2.391 179.979 177.584 0.006 0.000 1.181 49 A CA 2.237 54.270 52.037 -0.007 0.000 0.620 49 A CB -0.888 18.110 19.000 -0.003 0.000 0.821 49 A HN 0.474 nan 8.150 nan 0.000 0.443 50 T N 0.293 114.834 114.554 -0.021 0.000 2.788 50 T HA 0.003 4.355 4.350 0.003 0.000 0.268 50 T C 2.202 176.917 174.700 0.024 0.000 1.044 50 T CA 1.462 63.546 62.100 -0.026 0.000 1.139 50 T CB -0.377 68.392 68.868 -0.165 0.000 0.867 50 T HN 0.570 nan 8.240 nan 0.000 0.454 51 A N 1.312 124.144 122.820 0.021 0.000 1.877 51 A HA -0.116 4.206 4.320 0.003 0.000 0.216 51 A C 2.565 180.195 177.584 0.077 0.000 1.186 51 A CA 2.068 54.123 52.037 0.030 0.000 0.620 51 A CB -1.254 17.739 19.000 -0.012 0.000 0.822 51 A HN 0.459 nan 8.150 nan 0.000 0.443 52 T N 0.400 115.018 114.554 0.107 0.000 2.708 52 T HA -0.038 4.314 4.350 0.003 0.000 0.266 52 T C 2.220 176.910 174.700 -0.017 0.000 1.037 52 T CA 1.657 63.761 62.100 0.007 0.000 1.146 52 T CB -0.491 68.325 68.868 -0.088 0.000 0.865 52 T HN 0.597 nan 8.240 nan 0.000 0.435 53 A N 1.408 124.252 122.820 0.041 0.000 1.933 53 A HA -0.181 4.141 4.320 0.003 0.000 0.218 53 A C 2.296 180.017 177.584 0.228 0.000 1.175 53 A CA 1.524 53.650 52.037 0.149 0.000 0.628 53 A CB -0.633 18.493 19.000 0.211 0.000 0.814 53 A HN 0.558 nan 8.150 nan 0.000 0.444 54 Q N -0.647 119.218 119.800 0.108 0.000 2.084 54 Q HA -0.098 4.244 4.340 0.003 0.000 0.202 54 Q C 2.046 177.997 176.000 -0.082 0.000 0.978 54 Q CA 1.458 57.176 55.803 -0.142 0.000 0.844 54 Q CB -0.300 28.316 28.738 -0.204 0.000 0.898 54 Q HN 0.750 nan 8.270 nan 0.000 0.426 55 I N 0.256 120.807 120.570 -0.032 0.000 2.252 55 I HA -0.285 3.887 4.170 0.003 0.000 0.245 55 I C 2.323 178.492 176.117 0.085 0.000 1.102 55 I CA 1.089 62.386 61.300 -0.006 0.000 1.385 55 I CB -0.161 37.831 38.000 -0.013 0.000 1.064 55 I HN 0.273 nan 8.210 nan 0.000 0.414 56 M N 0.202 119.836 119.600 0.056 0.000 2.159 56 M HA -0.221 4.261 4.480 0.003 0.000 0.263 56 M C 2.301 178.522 176.300 -0.132 0.000 1.063 56 M CA 1.610 56.962 55.300 0.086 0.000 1.110 56 M CB -0.332 32.322 32.600 0.089 0.000 1.374 56 M HN -0.008 nan 8.290 nan 0.000 0.411 57 K N 0.216 120.621 120.400 0.007 0.000 2.147 57 K HA -0.190 4.132 4.320 0.003 0.000 0.205 57 K C 1.723 178.211 176.600 -0.186 0.000 1.049 57 K CA 1.495 57.765 56.287 -0.027 0.000 0.936 57 K CB -0.701 31.923 32.500 0.207 0.000 0.722 57 K HN 0.352 nan 8.250 nan 0.000 0.446 58 Y N 0.356 120.493 120.300 -0.271 0.000 2.207 58 Y HA -0.235 4.318 4.550 0.004 0.000 0.287 58 Y C 1.638 177.265 175.900 -0.455 0.000 1.156 58 Y CA 2.078 59.956 58.100 -0.370 0.000 1.182 58 Y CB 0.003 38.193 38.460 -0.451 0.000 0.979 58 Y HN 0.301 nan 8.280 nan 0.000 0.521 59 H N -0.638 118.342 119.070 -0.151 0.000 2.563 59 H HA 0.108 4.666 4.556 0.003 0.000 0.264 59 H C 0.225 175.314 175.328 -0.398 0.000 0.957 59 H CA 0.645 56.567 56.048 -0.210 0.000 1.173 59 H CB -0.131 29.624 29.762 -0.011 0.000 1.420 59 H HN 0.283 nan 8.280 nan 0.000 0.551 60 N N 0.578 118.889 118.700 -0.647 0.000 2.688 60 N HA -0.274 4.468 4.740 0.003 0.000 0.258 60 N C -0.955 173.818 175.510 -1.228 0.000 1.016 60 N CA 0.871 53.137 53.050 -1.308 0.000 0.747 60 N CB -1.614 36.549 38.487 -0.540 0.000 0.895 60 N HN 0.506 nan 8.380 nan 0.000 0.543 61 Y N -0.282 119.338 120.300 -1.134 0.000 2.513 61 Y HA 0.541 5.093 4.550 0.003 0.000 0.340 61 Y C -2.646 173.267 175.900 0.023 0.000 1.055 61 Y CA -1.586 56.271 58.100 -0.405 0.000 1.020 61 Y CB 2.215 40.423 38.460 -0.420 0.000 1.301 61 Y HN -0.044 nan 8.280 nan 0.000 0.453 62 P HA 0.339 nan 4.420 nan 0.000 0.283 62 P C -0.933 176.471 177.300 0.172 0.000 1.278 62 P CA -0.270 62.379 63.100 -0.752 0.000 0.834 62 P CB 2.030 33.306 31.700 -0.707 0.000 1.150 63 N N -0.870 117.868 118.700 0.063 0.000 2.376 63 N HA -0.025 4.717 4.740 0.003 0.000 0.177 63 N C 0.665 176.284 175.510 0.181 0.000 1.024 63 N CA 0.576 53.773 53.050 0.245 0.000 0.893 63 N CB 0.232 38.808 38.487 0.148 0.000 0.980 63 N HN 0.352 nan 8.380 nan 0.000 0.439 64 K N 0.805 121.265 120.400 0.100 0.000 2.376 64 K HA 0.318 4.640 4.320 0.003 0.000 0.257 64 K C -0.522 176.149 176.600 0.119 0.000 0.939 64 K CA -0.606 55.717 56.287 0.059 0.000 0.809 64 K CB 1.635 34.144 32.500 0.016 0.000 1.121 64 K HN -0.085 nan 8.250 nan 0.000 0.425 65 G N 3.069 111.941 108.800 0.119 0.000 2.544 65 G HA2 0.125 4.087 3.960 0.003 0.000 0.242 65 G HA3 0.125 4.087 3.960 0.003 0.000 0.242 65 G C 0.408 175.336 174.900 0.047 0.000 1.247 65 G CA -0.471 44.739 45.100 0.184 0.000 0.840 65 G HN 0.699 nan 8.290 nan 0.000 0.578 66 L N -0.372 120.856 121.223 0.007 0.000 2.362 66 L HA 0.310 4.652 4.340 0.003 0.000 0.204 66 L C 0.462 177.319 176.870 -0.022 0.000 1.060 66 L CA 0.784 55.623 54.840 -0.003 0.000 0.827 66 L CB 0.150 42.218 42.059 0.015 0.000 1.027 66 L HN 0.293 nan 8.230 nan 0.000 0.474 67 K N 0.286 120.648 120.400 -0.063 0.000 2.498 67 K HA 0.308 4.630 4.320 0.003 0.000 0.254 67 K C -1.467 175.111 176.600 -0.036 0.000 0.933 67 K CA -0.733 55.538 56.287 -0.027 0.000 0.806 67 K CB 1.980 34.477 32.500 -0.004 0.000 1.301 67 K HN -0.199 nan 8.250 nan 0.000 0.432 68 D N 0.576 120.986 120.400 0.017 0.000 2.363 68 D HA 0.177 4.819 4.640 0.003 0.000 0.240 68 D C -0.527 175.836 176.300 0.105 0.000 1.236 68 D CA 0.521 54.532 54.000 0.019 0.000 0.927 68 D CB 0.375 41.266 40.800 0.152 0.000 1.150 68 D HN 0.287 nan 8.370 nan 0.000 0.458 69 Y N -0.833 119.417 120.300 -0.083 0.000 2.513 69 Y HA 0.391 4.943 4.550 0.003 0.000 0.340 69 Y C -0.751 175.221 175.900 0.121 0.000 1.055 69 Y CA -0.442 57.665 58.100 0.012 0.000 1.020 69 Y CB 2.231 40.675 38.460 -0.026 0.000 1.301 69 Y HN 0.274 nan 8.280 nan 0.000 0.453 70 T N 4.871 119.223 114.554 -0.337 0.000 2.894 70 T HA 0.723 5.075 4.350 0.003 0.000 0.309 70 T C -2.051 172.617 174.700 -0.054 0.000 1.208 70 T CA -0.335 61.770 62.100 0.008 0.000 1.016 70 T CB 0.933 69.869 68.868 0.113 0.000 1.192 70 T HN 0.686 nan 8.240 nan 0.000 0.491 71 Y N -1.028 119.253 120.300 -0.033 0.000 2.677 71 Y HA 0.682 5.234 4.550 0.003 0.000 0.334 71 Y C -0.980 174.944 175.900 0.040 0.000 1.196 71 Y CA -1.148 56.948 58.100 -0.006 0.000 1.059 71 Y CB 0.832 39.353 38.460 0.101 0.000 1.315 71 Y HN 0.475 nan 8.280 nan 0.000 0.455 72 T N 3.671 118.261 114.554 0.059 0.000 2.799 72 T HA 0.385 4.737 4.350 0.003 0.000 0.286 72 T C -0.570 174.158 174.700 0.047 0.000 0.973 72 T CA -0.494 61.592 62.100 -0.024 0.000 1.035 72 T CB 1.086 69.981 68.868 0.045 0.000 0.932 72 T HN 0.699 nan 8.240 nan 0.000 0.469 73 L N 3.505 124.703 121.223 -0.042 0.000 2.485 73 L HA 0.225 4.567 4.340 0.003 0.000 0.275 73 L C 0.857 177.860 176.870 0.220 0.000 1.207 73 L CA 0.365 55.266 54.840 0.101 0.000 0.855 73 L CB 0.727 42.798 42.059 0.020 0.000 1.114 73 L HN 0.715 nan 8.230 nan 0.000 0.485 74 S N 2.017 117.861 115.700 0.240 0.000 2.626 74 S HA -0.051 4.421 4.470 0.003 0.000 0.303 74 S C 1.495 176.199 174.600 0.173 0.000 1.256 74 S CA 0.243 58.554 58.200 0.185 0.000 1.069 74 S CB 0.285 63.587 63.200 0.169 0.000 0.807 74 S HN 0.895 nan 8.310 nan 0.000 0.500 75 S N 4.401 120.102 115.700 0.001 0.000 2.442 75 S HA -0.105 4.367 4.470 0.003 0.000 0.236 75 S C 1.255 175.653 174.600 -0.336 0.000 1.007 75 S CA 0.925 58.949 58.200 -0.294 0.000 0.965 75 S CB -0.370 62.720 63.200 -0.183 0.000 0.773 75 S HN 0.823 nan 8.310 nan 0.000 0.504 76 N N 2.163 120.820 118.700 -0.071 0.000 2.461 76 N HA 0.064 4.806 4.740 0.003 0.000 0.188 76 N C 0.030 175.591 175.510 0.084 0.000 1.134 76 N CA 0.107 53.149 53.050 -0.014 0.000 0.878 76 N CB -0.476 38.021 38.487 0.016 0.000 0.972 76 N HN 0.454 nan 8.380 nan 0.000 0.456 77 N N 2.852 121.688 118.700 0.227 0.000 2.452 77 N HA 0.023 4.765 4.740 0.003 0.000 0.266 77 N C -1.669 174.015 175.510 0.291 0.000 1.175 77 N CA -1.055 52.190 53.050 0.323 0.000 0.945 77 N CB 1.414 40.186 38.487 0.475 0.000 1.063 77 N HN 0.078 nan 8.380 nan 0.000 0.472 78 P HA -0.007 nan 4.420 nan 0.000 0.249 78 P C 0.221 177.334 177.300 -0.311 0.000 1.229 78 P CA 0.726 63.707 63.100 -0.200 0.000 0.788 78 P CB 0.016 31.476 31.700 -0.400 0.000 1.072 79 Y N -1.372 118.939 120.300 0.018 0.000 2.500 79 Y HA 0.251 4.803 4.550 0.003 0.000 0.270 79 Y C 0.854 176.347 175.900 -0.678 0.000 1.134 79 Y CA -0.114 57.812 58.100 -0.290 0.000 1.293 79 Y CB 0.057 38.308 38.460 -0.347 0.000 1.063 79 Y HN -0.219 nan 8.280 nan 0.000 0.534 80 F N -0.245 119.745 119.950 0.066 0.000 2.576 80 F HA 0.344 4.873 4.527 0.003 0.000 0.313 80 F C -0.163 175.485 175.800 -0.253 0.000 1.078 80 F CA -1.659 56.291 58.000 -0.083 0.000 0.921 80 F CB 0.920 39.847 39.000 -0.121 0.000 1.232 80 F HN -0.234 nan 8.300 nan 0.000 0.459 81 N N 1.265 119.964 118.700 -0.002 0.000 2.508 81 N HA 0.110 4.852 4.740 0.003 0.000 0.264 81 N C -0.684 174.718 175.510 -0.180 0.000 1.216 81 N CA 0.051 53.078 53.050 -0.038 0.000 0.943 81 N CB 0.421 38.920 38.487 0.021 0.000 1.113 81 N HN 0.549 nan 8.380 nan 0.000 0.447 82 H N 0.594 119.716 119.070 0.086 0.000 2.573 82 H HA 0.420 4.978 4.556 0.003 0.000 0.351 82 H C -1.549 173.804 175.328 0.040 0.000 1.163 82 H CA -1.083 55.004 56.048 0.065 0.000 1.205 82 H CB 1.288 31.085 29.762 0.060 0.000 1.605 82 H HN 0.483 nan 8.280 nan 0.000 0.525 83 P HA 0.319 nan 4.420 nan 0.000 0.279 83 P C -0.902 176.429 177.300 0.052 0.000 1.252 83 P CA -0.686 62.502 63.100 0.147 0.000 0.811 83 P CB 1.841 33.594 31.700 0.088 0.000 1.035 84 K N 1.678 122.094 120.400 0.027 0.000 2.565 84 K HA 0.292 4.614 4.320 0.003 0.000 0.249 84 K C -1.084 175.458 176.600 -0.097 0.000 0.958 84 K CA -0.555 55.696 56.287 -0.060 0.000 0.806 84 K CB 1.230 33.651 32.500 -0.132 0.000 1.194 84 K HN 0.394 nan 8.250 nan 0.000 0.434 85 N N 4.091 122.728 118.700 -0.105 0.000 2.362 85 N HA 0.395 5.137 4.740 0.003 0.000 0.298 85 N C -1.054 174.356 175.510 -0.166 0.000 1.048 85 N CA -0.529 52.437 53.050 -0.139 0.000 0.858 85 N CB 1.533 39.974 38.487 -0.076 0.000 1.218 85 N HN 0.330 nan 8.380 nan 0.000 0.488 86 L N 1.930 122.977 121.223 -0.294 0.000 2.331 86 L HA 0.605 4.947 4.340 0.003 0.000 0.275 86 L C -0.582 176.326 176.870 0.064 0.000 1.022 86 L CA -0.675 54.052 54.840 -0.187 0.000 0.812 86 L CB 1.011 42.834 42.059 -0.394 0.000 1.257 86 L HN 0.444 nan 8.230 nan 0.000 0.435 87 F N 1.954 121.896 119.950 -0.012 0.000 2.581 87 F HA 0.816 5.345 4.527 0.003 0.000 0.311 87 F C -1.176 174.678 175.800 0.090 0.000 1.113 87 F CA -0.739 57.288 58.000 0.046 0.000 0.935 87 F CB 1.585 40.584 39.000 -0.000 0.000 1.232 87 F HN 0.496 nan 8.300 nan 0.000 0.445 88 A N 4.066 126.401 122.820 -0.808 0.000 2.335 88 A HA 0.746 5.068 4.320 0.003 0.000 0.304 88 A C -0.659 176.308 177.584 -1.027 0.000 1.118 88 A CA -0.310 51.309 52.037 -0.697 0.000 0.757 88 A CB 0.946 19.842 19.000 -0.173 0.000 1.188 88 A HN 1.498 nan 8.150 nan 0.000 0.460 89 A N 3.198 125.500 122.820 -0.863 0.000 3.077 89 A HA 0.395 4.717 4.320 0.003 0.000 0.255 89 A C 0.905 178.383 177.584 -0.176 0.000 1.728 89 A CA -0.184 51.618 52.037 -0.391 0.000 1.383 89 A CB -1.159 17.833 19.000 -0.013 0.000 1.097 89 A HN 0.813 nan 8.150 nan 0.000 0.634 90 I N 0.553 121.024 120.570 -0.166 0.000 2.454 90 I HA -0.254 3.918 4.170 0.003 0.000 0.254 90 I C 2.657 178.734 176.117 -0.066 0.000 1.156 90 I CA 1.654 62.908 61.300 -0.076 0.000 1.433 90 I CB -0.021 37.911 38.000 -0.114 0.000 1.082 90 I HN 0.665 nan 8.210 nan 0.000 0.432 91 S N -0.415 115.253 115.700 -0.053 0.000 2.507 91 S HA -0.134 4.338 4.470 0.003 0.000 0.235 91 S C 1.821 176.401 174.600 -0.033 0.000 0.988 91 S CA 1.266 59.451 58.200 -0.026 0.000 0.944 91 S CB -0.819 62.383 63.200 0.003 0.000 0.762 91 S HN 0.594 nan 8.310 nan 0.000 0.526 92 T N -1.313 113.211 114.554 -0.051 0.000 3.069 92 T HA 0.313 4.665 4.350 0.003 0.000 0.252 92 T C 0.654 175.279 174.700 -0.125 0.000 1.053 92 T CA -0.643 61.422 62.100 -0.058 0.000 0.964 92 T CB -0.095 68.757 68.868 -0.027 0.000 1.005 92 T HN 0.102 nan 8.240 nan 0.000 0.532 93 R N 2.412 122.790 120.500 -0.203 0.000 2.491 93 R HA 0.315 4.657 4.340 0.003 0.000 0.283 93 R C -0.237 175.816 176.300 -0.411 0.000 1.072 93 R CA 0.041 55.889 56.100 -0.419 0.000 1.048 93 R CB 0.414 30.243 30.300 -0.785 0.000 0.983 93 R HN 0.423 nan 8.270 nan 0.000 0.450 94 Q N 3.587 123.150 119.800 -0.394 0.000 2.454 94 Q HA 0.221 4.563 4.340 0.003 0.000 0.255 94 Q C -1.016 174.829 176.000 -0.258 0.000 1.034 94 Q CA -0.405 55.263 55.803 -0.225 0.000 0.736 94 Q CB 1.163 29.832 28.738 -0.115 0.000 1.210 94 Q HN 0.459 nan 8.270 nan 0.000 0.500 95 Y N 1.277 121.536 120.300 -0.069 0.000 2.359 95 Y HA 0.104 4.656 4.550 0.004 0.000 0.334 95 Y C 0.964 176.719 175.900 -0.240 0.000 1.058 95 Y CA -0.135 57.824 58.100 -0.235 0.000 1.244 95 Y CB 0.724 38.965 38.460 -0.366 0.000 1.187 95 Y HN 0.434 nan 8.280 nan 0.000 0.510 96 N N 3.480 122.108 118.700 -0.121 0.000 2.589 96 N HA 0.097 4.839 4.740 0.003 0.000 0.232 96 N C -0.180 175.271 175.510 -0.099 0.000 1.015 96 N CA -0.605 52.418 53.050 -0.046 0.000 0.931 96 N CB 0.389 38.865 38.487 -0.019 0.000 1.150 96 N HN 0.697 nan 8.380 nan 0.000 0.512 97 W N 2.206 123.566 121.300 0.099 0.000 2.611 97 W HA 0.033 4.695 4.660 0.003 0.000 0.251 97 W C 1.297 177.858 176.519 0.070 0.000 1.265 97 W CA 0.083 57.480 57.345 0.088 0.000 1.295 97 W CB -0.071 29.433 29.460 0.073 0.000 1.129 97 W HN 0.628 nan 8.180 nan 0.000 0.630 98 N N -0.037 118.782 118.700 0.197 0.000 2.331 98 N HA -0.136 4.606 4.740 0.003 0.000 0.180 98 N C 1.307 176.871 175.510 0.090 0.000 1.019 98 N CA 1.013 54.141 53.050 0.129 0.000 0.881 98 N CB -0.216 38.323 38.487 0.086 0.000 0.972 98 N HN 0.059 nan 8.380 nan 0.000 0.435 99 N N 0.384 119.121 118.700 0.062 0.000 2.405 99 N HA 0.107 4.849 4.740 0.003 0.000 0.175 99 N C -0.171 175.387 175.510 0.080 0.000 1.051 99 N CA 0.330 53.408 53.050 0.045 0.000 0.899 99 N CB 0.502 38.996 38.487 0.012 0.000 1.000 99 N HN 0.227 nan 8.380 nan 0.000 0.451 100 I N 2.648 123.260 120.570 0.070 0.000 2.260 100 I HA 0.104 4.276 4.170 0.003 0.000 0.297 100 I C 0.179 176.468 176.117 0.287 0.000 1.143 100 I CA -0.223 61.161 61.300 0.140 0.000 1.271 100 I CB 0.082 38.023 38.000 -0.099 0.000 1.461 100 I HN -0.171 nan 8.210 nan 0.000 0.530 101 L N 7.952 129.314 121.223 0.232 0.000 2.476 101 L HA 0.172 4.514 4.340 0.003 0.000 0.264 101 L C -0.933 176.110 176.870 0.289 0.000 1.224 101 L CA -1.308 53.566 54.840 0.057 0.000 0.821 101 L CB 0.074 41.881 42.059 -0.421 0.000 1.101 101 L HN 0.338 nan 8.230 nan 0.000 0.488 102 P HA -0.029 nan 4.420 nan 0.000 0.225 102 P C 0.414 177.919 177.300 0.341 0.000 1.156 102 P CA 0.911 64.133 63.100 0.202 0.000 0.787 102 P CB 0.417 32.149 31.700 0.053 0.000 0.802 103 T N -1.977 112.744 114.554 0.279 0.000 2.802 103 T HA 0.515 4.867 4.350 0.003 0.000 0.311 103 T C -2.214 172.527 174.700 0.068 0.000 1.405 103 T CA -0.465 61.887 62.100 0.421 0.000 1.016 103 T CB 0.819 69.911 68.868 0.374 0.000 1.352 103 T HN -0.319 nan 8.240 nan 0.000 0.498 104 Y N 0.965 121.425 120.300 0.267 0.000 2.425 104 Y HA 0.439 4.991 4.550 0.003 0.000 0.344 104 Y C 1.387 177.341 175.900 0.090 0.000 0.969 104 Y CA -0.531 57.612 58.100 0.071 0.000 1.052 104 Y CB 2.427 40.768 38.460 -0.200 0.000 1.215 104 Y HN 0.701 nan 8.280 nan 0.000 0.451 105 S N 0.019 115.814 115.700 0.157 0.000 2.483 105 S HA 0.324 4.796 4.470 0.003 0.000 0.221 105 S C 1.481 176.149 174.600 0.114 0.000 1.030 105 S CA 0.560 58.834 58.200 0.124 0.000 0.925 105 S CB 0.303 63.546 63.200 0.072 0.000 0.795 105 S HN 1.439 nan 8.310 nan 0.000 0.511 106 G N 1.579 110.448 108.800 0.116 0.000 2.179 106 G HA2 -0.212 3.750 3.960 0.003 0.000 0.220 106 G HA3 -0.212 3.750 3.960 0.003 0.000 0.220 106 G C 0.805 175.736 174.900 0.052 0.000 0.990 106 G CA 0.065 45.206 45.100 0.068 0.000 0.646 106 G HN 0.480 nan 8.290 nan 0.000 0.517 107 R N 0.428 120.962 120.500 0.056 0.000 2.334 107 R HA 0.261 4.603 4.340 0.003 0.000 0.220 107 R C 0.229 176.550 176.300 0.036 0.000 0.917 107 R CA 0.105 56.227 56.100 0.038 0.000 1.073 107 R CB 0.217 30.535 30.300 0.031 0.000 1.056 107 R HN 0.459 nan 8.270 nan 0.000 0.506 108 E N 1.027 121.261 120.200 0.057 0.000 2.392 108 E HA 0.022 4.374 4.350 0.003 0.000 0.259 108 E C 0.276 176.901 176.600 0.041 0.000 1.108 108 E CA -0.117 56.317 56.400 0.057 0.000 0.916 108 E CB 0.742 30.515 29.700 0.121 0.000 0.989 108 E HN 0.059 nan 8.360 nan 0.000 0.432 109 S N 1.453 117.172 115.700 0.031 0.000 2.634 109 S HA 0.107 4.579 4.470 0.003 0.000 0.261 109 S C 0.840 175.449 174.600 0.015 0.000 1.271 109 S CA -0.550 57.661 58.200 0.018 0.000 0.985 109 S CB 0.546 63.753 63.200 0.013 0.000 0.968 109 S HN 0.439 nan 8.310 nan 0.000 0.568 110 N N 0.427 119.127 118.700 0.000 0.000 2.149 110 N HA -0.095 4.647 4.740 0.003 0.000 0.188 110 N C 1.708 177.212 175.510 -0.011 0.000 1.019 110 N CA 1.179 54.221 53.050 -0.013 0.000 0.857 110 N CB -1.178 37.300 38.487 -0.015 0.000 0.997 110 N HN 0.453 nan 8.380 nan 0.000 0.426 111 V N 1.118 121.033 119.914 0.001 0.000 2.287 111 V HA -0.269 3.853 4.120 0.003 0.000 0.248 111 V C 2.082 178.186 176.094 0.018 0.000 1.053 111 V CA 1.802 64.103 62.300 0.003 0.000 1.027 111 V CB -0.566 31.261 31.823 0.007 0.000 0.646 111 V HN 0.320 nan 8.190 nan 0.000 0.447 112 Q N -0.483 119.350 119.800 0.055 0.000 2.137 112 Q HA -0.067 4.274 4.340 0.003 0.000 0.198 112 Q C 2.253 178.344 176.000 0.152 0.000 0.960 112 Q CA 1.044 56.931 55.803 0.140 0.000 0.847 112 Q CB -0.215 28.628 28.738 0.175 0.000 0.915 112 Q HN 0.557 nan 8.270 nan 0.000 0.448 113 K N 0.348 120.777 120.400 0.049 0.000 2.057 113 K HA -0.061 4.261 4.320 0.003 0.000 0.206 113 K C 2.054 178.540 176.600 -0.191 0.000 1.050 113 K CA 1.243 57.440 56.287 -0.151 0.000 0.935 113 K CB -0.146 32.276 32.500 -0.130 0.000 0.715 113 K HN 0.237 nan 8.250 nan 0.000 0.439 114 M N 0.647 120.183 119.600 -0.107 0.000 2.159 114 M HA -0.159 4.323 4.480 0.003 0.000 0.263 114 M C 2.109 178.345 176.300 -0.107 0.000 1.063 114 M CA 1.578 56.815 55.300 -0.105 0.000 1.110 114 M CB -0.079 32.480 32.600 -0.067 0.000 1.374 114 M HN 0.169 nan 8.290 nan 0.000 0.411 115 A N 0.369 123.139 122.820 -0.083 0.000 1.877 115 A HA -0.184 4.138 4.320 0.003 0.000 0.216 115 A C 1.981 179.483 177.584 -0.136 0.000 1.186 115 A CA 1.767 53.753 52.037 -0.085 0.000 0.620 115 A CB -0.890 18.079 19.000 -0.051 0.000 0.822 115 A HN 0.608 nan 8.150 nan 0.000 0.443 116 I N 0.634 121.086 120.570 -0.196 0.000 2.353 116 I HA -0.158 4.014 4.170 0.003 0.000 0.248 116 I C 2.591 178.534 176.117 -0.289 0.000 1.119 116 I CA 2.074 63.190 61.300 -0.305 0.000 1.417 116 I CB -0.265 37.342 38.000 -0.656 0.000 1.078 116 I HN 0.395 nan 8.210 nan 0.000 0.421 117 S N -0.549 114.975 115.700 -0.292 0.000 2.406 117 S HA -0.207 4.265 4.470 0.003 0.000 0.228 117 S C 2.041 176.567 174.600 -0.123 0.000 1.020 117 S CA 1.123 59.189 58.200 -0.222 0.000 0.965 117 S CB -0.744 62.305 63.200 -0.251 0.000 0.798 117 S HN 0.684 nan 8.310 nan 0.000 0.488 118 E N 0.820 120.965 120.200 -0.093 0.000 2.072 118 E HA -0.136 4.216 4.350 0.003 0.000 0.191 118 E C 2.059 178.680 176.600 0.035 0.000 0.985 118 E CA 1.096 57.485 56.400 -0.018 0.000 0.801 118 E CB -0.254 29.445 29.700 -0.002 0.000 0.750 118 E HN 0.471 nan 8.360 nan 0.000 0.452 119 L N 0.695 121.907 121.223 -0.018 0.000 2.012 119 L HA -0.196 4.146 4.340 0.003 0.000 0.210 119 L C 2.294 179.139 176.870 -0.041 0.000 1.073 119 L CA 1.806 56.602 54.840 -0.073 0.000 0.748 119 L CB -0.409 41.517 42.059 -0.221 0.000 0.891 119 L HN 0.244 nan 8.230 nan 0.000 0.431 120 M N -0.752 118.818 119.600 -0.050 0.000 2.159 120 M HA -0.134 4.348 4.480 0.003 0.000 0.263 120 M C 2.360 178.694 176.300 0.056 0.000 1.063 120 M CA 1.693 56.987 55.300 -0.009 0.000 1.110 120 M CB -1.462 31.126 32.600 -0.021 0.000 1.374 120 M HN 0.495 nan 8.290 nan 0.000 0.411 121 A N 0.252 123.103 122.820 0.051 0.000 1.897 121 A HA -0.149 4.173 4.320 0.003 0.000 0.215 121 A C 1.830 179.499 177.584 0.141 0.000 1.181 121 A CA 1.685 53.779 52.037 0.094 0.000 0.620 121 A CB -0.562 18.457 19.000 0.032 0.000 0.821 121 A HN 0.363 nan 8.150 nan 0.000 0.443 122 D N -0.207 120.279 120.400 0.142 0.000 2.117 122 D HA -0.096 4.546 4.640 0.003 0.000 0.197 122 D C 2.075 178.532 176.300 0.261 0.000 0.987 122 D CA 1.384 55.514 54.000 0.215 0.000 0.829 122 D CB -0.456 40.553 40.800 0.348 0.000 0.961 122 D HN 0.196 nan 8.370 nan 0.000 0.460 123 V N 0.947 120.972 119.914 0.185 0.000 2.295 123 V HA -0.145 3.977 4.120 0.003 0.000 0.246 123 V C 2.534 178.665 176.094 0.062 0.000 1.049 123 V CA 2.051 64.418 62.300 0.112 0.000 1.024 123 V CB -1.001 30.790 31.823 -0.053 0.000 0.648 123 V HN 0.247 nan 8.190 nan 0.000 0.447 124 G N -0.217 108.637 108.800 0.091 0.000 2.446 124 G HA2 -0.242 3.720 3.960 0.003 0.000 0.217 124 G HA3 -0.242 3.720 3.960 0.003 0.000 0.217 124 G C 1.605 176.543 174.900 0.063 0.000 1.168 124 G CA 1.107 46.251 45.100 0.074 0.000 0.771 124 G HN 0.476 nan 8.290 nan 0.000 0.551 125 I N 1.745 122.446 120.570 0.218 0.000 2.226 125 I HA -0.214 3.958 4.170 0.003 0.000 0.245 125 I C 3.103 179.232 176.117 0.020 0.000 1.100 125 I CA 1.558 63.057 61.300 0.332 0.000 1.374 125 I CB -0.170 38.066 38.000 0.394 0.000 1.057 125 I HN 0.348 nan 8.210 nan 0.000 0.413 126 S N 0.472 116.081 115.700 -0.152 0.000 2.500 126 S HA -0.081 4.391 4.470 0.003 0.000 0.239 126 S C 1.417 175.585 174.600 -0.720 0.000 0.989 126 S CA 0.923 58.718 58.200 -0.675 0.000 0.951 126 S CB -0.642 62.355 63.200 -0.339 0.000 0.759 126 S HN 0.400 nan 8.310 nan 0.000 0.523 127 V N -2.233 117.432 119.914 -0.415 0.000 3.121 127 V HA 0.401 4.523 4.120 0.003 0.000 0.344 127 V C -0.502 175.346 176.094 -0.409 0.000 1.390 127 V CA -0.269 61.817 62.300 -0.357 0.000 1.177 127 V CB -1.362 30.314 31.823 -0.244 0.000 1.163 127 V HN 0.218 nan 8.190 nan 0.000 0.484 128 D N -0.218 119.786 120.400 -0.660 0.000 2.689 128 D HA -0.209 4.433 4.640 0.003 0.000 0.237 128 D C 0.064 175.936 176.300 -0.713 0.000 1.148 128 D CA 1.226 54.512 54.000 -1.191 0.000 0.656 128 D CB -1.135 39.324 40.800 -0.567 0.000 1.050 128 D HN 0.582 nan 8.370 nan 0.000 0.426 129 M N 1.011 120.296 119.600 -0.526 0.000 2.284 129 M HA 0.072 4.554 4.480 0.003 0.000 0.351 129 M C -0.061 176.064 176.300 -0.291 0.000 1.443 129 M CA 0.029 55.050 55.300 -0.465 0.000 1.031 129 M CB 0.557 32.628 32.600 -0.881 0.000 1.893 129 M HN 0.057 nan 8.290 nan 0.000 0.456 130 D N 4.662 124.956 120.400 -0.177 0.000 2.468 130 D HA 0.145 4.787 4.640 0.003 0.000 0.218 130 D C -1.247 175.081 176.300 0.047 0.000 1.155 130 D CA 0.075 54.099 54.000 0.040 0.000 0.924 130 D CB -0.332 40.521 40.800 0.088 0.000 1.029 130 D HN 0.491 nan 8.370 nan 0.000 0.515 131 Y N 1.791 122.203 120.300 0.186 0.000 2.497 131 Y HA 0.448 5.000 4.550 0.004 0.000 0.334 131 Y C 1.553 177.636 175.900 0.306 0.000 1.199 131 Y CA 0.648 58.872 58.100 0.207 0.000 1.425 131 Y CB 1.360 39.904 38.460 0.140 0.000 1.291 131 Y HN 0.461 nan 8.280 nan 0.000 0.562 132 G N 2.165 111.125 108.800 0.266 0.000 2.427 132 G HA2 0.204 4.166 3.960 0.003 0.000 0.306 132 G HA3 0.204 4.166 3.960 0.003 0.000 0.306 132 G C -2.674 172.020 174.900 -0.343 0.000 1.280 132 G CA -0.990 43.951 45.100 -0.265 0.000 0.837 132 G HN 0.238 nan 8.290 nan 0.000 0.482 133 P HA 0.022 nan 4.420 nan 0.000 0.218 133 P C 0.885 178.037 177.300 -0.246 0.000 1.148 133 P CA 1.827 64.547 63.100 -0.634 0.000 0.822 133 P CB 0.119 31.098 31.700 -1.202 0.000 0.784 134 S N -2.604 113.003 115.700 -0.156 0.000 2.566 134 S HA 0.666 5.137 4.470 0.003 0.000 0.298 134 S C -0.450 174.177 174.600 0.046 0.000 1.083 134 S CA -0.619 57.597 58.200 0.027 0.000 0.978 134 S CB 1.860 65.107 63.200 0.078 0.000 1.073 134 S HN -0.220 nan 8.310 nan 0.000 0.491 135 S N 0.549 116.297 115.700 0.080 0.000 2.521 135 S HA 0.838 5.309 4.470 0.003 0.000 0.295 135 S C -0.084 174.514 174.600 -0.003 0.000 1.098 135 S CA -0.768 57.453 58.200 0.035 0.000 0.999 135 S CB 1.617 64.821 63.200 0.008 0.000 1.034 135 S HN 1.155 nan 8.310 nan 0.000 0.483 136 G N 0.692 109.474 108.800 -0.029 0.000 2.482 136 G HA2 0.673 4.635 3.960 0.003 0.000 0.317 136 G HA3 0.673 4.635 3.960 0.003 0.000 0.317 136 G C -1.035 173.804 174.900 -0.101 0.000 1.241 136 G CA -0.547 44.525 45.100 -0.048 0.000 0.967 136 G HN 0.627 nan 8.290 nan 0.000 0.482 137 S N -0.349 115.285 115.700 -0.110 0.000 2.595 137 S HA 0.603 5.075 4.470 0.003 0.000 0.281 137 S C 1.241 175.780 174.600 -0.101 0.000 1.117 137 S CA 0.347 58.473 58.200 -0.123 0.000 0.873 137 S CB 1.640 64.752 63.200 -0.146 0.000 1.108 137 S HN 1.381 nan 8.310 nan 0.000 0.477 138 A N 2.321 125.085 122.820 -0.093 0.000 2.019 138 A HA 0.415 4.737 4.320 0.003 0.000 0.219 138 A C 1.673 179.217 177.584 -0.065 0.000 1.164 138 A CA 1.959 53.953 52.037 -0.073 0.000 0.644 138 A CB -1.669 17.294 19.000 -0.062 0.000 0.805 138 A HN 2.263 nan 8.150 nan 0.000 0.449 139 G N -1.570 107.185 108.800 -0.076 0.000 2.596 139 G HA2 -0.317 3.645 3.960 0.003 0.000 0.258 139 G HA3 -0.317 3.645 3.960 0.003 0.000 0.258 139 G C 1.198 176.019 174.900 -0.132 0.000 1.207 139 G CA 0.758 45.836 45.100 -0.036 0.000 0.954 139 G HN 0.807 nan 8.290 nan 0.000 0.551 140 S N 0.954 116.612 115.700 -0.070 0.000 2.393 140 S HA -0.263 4.209 4.470 0.003 0.000 0.234 140 S C 2.794 177.284 174.600 -0.183 0.000 1.064 140 S CA 3.873 61.966 58.200 -0.177 0.000 1.088 140 S CB -0.807 62.374 63.200 -0.031 0.000 0.939 140 S HN 1.950 nan 8.310 nan 0.000 0.448 141 S N 1.744 117.378 115.700 -0.109 0.000 2.382 141 S HA -0.060 4.412 4.470 0.003 0.000 0.228 141 S C 1.850 176.385 174.600 -0.109 0.000 1.027 141 S CA 0.633 58.782 58.200 -0.085 0.000 0.991 141 S CB -0.303 62.867 63.200 -0.050 0.000 0.823 141 S HN 0.325 nan 8.310 nan 0.000 0.469 142 R N 0.849 121.265 120.500 -0.141 0.000 2.075 142 R HA 0.195 4.537 4.340 0.003 0.000 0.226 142 R C 2.469 178.642 176.300 -0.212 0.000 1.114 142 R CA 1.065 57.065 56.100 -0.166 0.000 0.972 142 R CB -1.408 28.779 30.300 -0.188 0.000 0.869 142 R HN 0.437 nan 8.270 nan 0.000 0.437 143 V N 2.410 122.153 119.914 -0.285 0.000 2.295 143 V HA -0.301 3.821 4.120 0.003 0.000 0.246 143 V C 2.577 178.503 176.094 -0.280 0.000 1.049 143 V CA 2.295 64.376 62.300 -0.365 0.000 1.024 143 V CB -0.609 30.782 31.823 -0.720 0.000 0.648 143 V HN 0.381 nan 8.190 nan 0.000 0.447 144 Q N 0.952 120.605 119.800 -0.244 0.000 2.119 144 Q HA -0.220 4.122 4.340 0.003 0.000 0.201 144 Q C 2.159 178.110 176.000 -0.082 0.000 0.972 144 Q CA 2.067 57.777 55.803 -0.155 0.000 0.847 144 Q CB -0.634 28.039 28.738 -0.108 0.000 0.903 144 Q HN 0.559 nan 8.270 nan 0.000 0.433 145 R N 0.240 120.693 120.500 -0.080 0.000 2.075 145 R HA 0.007 4.349 4.340 0.003 0.000 0.232 145 R C 2.170 178.443 176.300 -0.045 0.000 1.126 145 R CA 1.285 57.359 56.100 -0.043 0.000 0.963 145 R CB -0.500 29.778 30.300 -0.037 0.000 0.858 145 R HN 0.394 nan 8.270 nan 0.000 0.435 146 A N 1.141 123.907 122.820 -0.090 0.000 1.902 146 A HA -0.116 4.206 4.320 0.003 0.000 0.217 146 A C 2.184 179.826 177.584 0.096 0.000 1.181 146 A CA 1.119 53.112 52.037 -0.074 0.000 0.623 146 A CB -0.561 18.390 19.000 -0.081 0.000 0.818 146 A HN 0.339 nan 8.150 nan 0.000 0.443 147 L N -0.819 120.458 121.223 0.091 0.000 2.042 147 L HA -0.249 4.093 4.340 0.003 0.000 0.210 147 L C 2.649 179.681 176.870 0.271 0.000 1.076 147 L CA 1.977 56.906 54.840 0.148 0.000 0.749 147 L CB -0.395 41.568 42.059 -0.160 0.000 0.893 147 L HN 0.386 nan 8.230 nan 0.000 0.432 148 K N -0.456 120.034 120.400 0.149 0.000 2.021 148 K HA -0.085 4.237 4.320 0.003 0.000 0.205 148 K C 2.036 178.705 176.600 0.115 0.000 1.047 148 K CA 1.056 57.437 56.287 0.157 0.000 0.943 148 K CB -0.022 32.533 32.500 0.093 0.000 0.725 148 K HN 0.304 nan 8.250 nan 0.000 0.439 149 E N 0.797 121.028 120.200 0.052 0.000 2.046 149 E HA -0.116 4.235 4.350 0.003 0.000 0.190 149 E C 1.566 178.142 176.600 -0.040 0.000 0.982 149 E CA 1.253 57.663 56.400 0.018 0.000 0.800 149 E CB -0.059 29.652 29.700 0.017 0.000 0.756 149 E HN 0.319 nan 8.360 nan 0.000 0.449 150 N N -0.536 118.067 118.700 -0.162 0.000 2.409 150 N HA 0.032 4.774 4.740 0.003 0.000 0.174 150 N C 0.903 176.103 175.510 -0.516 0.000 1.037 150 N CA 0.552 53.353 53.050 -0.415 0.000 0.898 150 N CB 0.235 38.278 38.487 -0.740 0.000 1.010 150 N HN 0.035 nan 8.380 nan 0.000 0.445 151 F N -0.785 119.257 119.950 0.153 0.000 2.682 151 F HA 0.380 4.909 4.527 0.003 0.000 0.308 151 F C 1.464 177.427 175.800 0.273 0.000 1.093 151 F CA -0.296 57.843 58.000 0.232 0.000 1.244 151 F CB 0.793 39.974 39.000 0.301 0.000 1.052 151 F HN -0.010 nan 8.300 nan 0.000 0.573 152 G N 0.086 109.087 108.800 0.336 0.000 2.153 152 G HA2 -0.337 3.625 3.960 0.003 0.000 0.252 152 G HA3 -0.337 3.625 3.960 0.003 0.000 0.252 152 G C 0.014 175.139 174.900 0.374 0.000 0.994 152 G CA -0.293 44.984 45.100 0.296 0.000 0.698 152 G HN 0.283 nan 8.290 nan 0.000 0.521 153 Y N 0.383 120.854 120.300 0.286 0.000 2.296 153 Y HA 0.312 4.864 4.550 0.004 0.000 0.343 153 Y C 1.325 177.241 175.900 0.026 0.000 1.292 153 Y CA -0.229 57.948 58.100 0.128 0.000 1.490 153 Y CB 0.327 38.825 38.460 0.063 0.000 1.359 153 Y HN 0.200 nan 8.280 nan 0.000 0.599 154 N N 1.111 119.841 118.700 0.050 0.000 2.374 154 N HA -0.119 4.623 4.740 0.003 0.000 0.241 154 N C 0.638 176.181 175.510 0.054 0.000 1.262 154 N CA 0.087 53.143 53.050 0.011 0.000 0.880 154 N CB 0.769 39.228 38.487 -0.046 0.000 1.105 154 N HN 0.620 nan 8.380 nan 0.000 0.438 155 Q N 0.796 120.615 119.800 0.032 0.000 2.439 155 Q HA -0.089 4.253 4.340 0.003 0.000 0.211 155 Q C 1.701 177.721 176.000 0.033 0.000 0.978 155 Q CA 0.748 56.571 55.803 0.032 0.000 0.897 155 Q CB -0.298 28.448 28.738 0.014 0.000 0.956 155 Q HN 0.711 nan 8.270 nan 0.000 0.483 156 S N -1.069 114.652 115.700 0.036 0.000 2.474 156 S HA -0.026 4.446 4.470 0.003 0.000 0.235 156 S C 1.109 175.811 174.600 0.170 0.000 0.997 156 S CA -0.057 58.180 58.200 0.062 0.000 0.949 156 S CB -0.277 62.948 63.200 0.042 0.000 0.766 156 S HN 0.030 nan 8.310 nan 0.000 0.517 157 V N 5.152 125.138 119.914 0.120 0.000 2.599 157 V HA 0.260 4.382 4.120 0.003 0.000 0.300 157 V C 0.387 176.591 176.094 0.183 0.000 1.034 157 V CA 0.262 62.623 62.300 0.101 0.000 1.115 157 V CB -0.595 31.251 31.823 0.038 0.000 0.934 157 V HN 0.796 nan 8.190 nan 0.000 0.485 158 H N 3.290 122.335 119.070 -0.042 0.000 3.024 158 H HA 0.363 4.921 4.556 0.003 0.000 0.324 158 H C -1.069 174.238 175.328 -0.036 0.000 1.347 158 H CA -1.014 55.016 56.048 -0.030 0.000 1.182 158 H CB 1.504 31.264 29.762 -0.003 0.000 1.889 158 H HN 0.552 nan 8.280 nan 0.000 0.528 159 Q N 2.128 121.914 119.800 -0.023 0.000 2.261 159 Q HA 0.558 4.900 4.340 0.003 0.000 0.252 159 Q C -0.452 175.555 176.000 0.012 0.000 0.915 159 Q CA -0.796 54.967 55.803 -0.067 0.000 0.915 159 Q CB 0.840 29.567 28.738 -0.018 0.000 1.204 159 Q HN 0.593 nan 8.270 nan 0.000 0.421 160 I N 0.894 121.463 120.570 -0.002 0.000 2.569 160 I HA 0.553 4.725 4.170 0.003 0.000 0.296 160 I C -1.096 175.218 176.117 0.330 0.000 1.028 160 I CA -1.179 60.249 61.300 0.214 0.000 1.082 160 I CB 2.054 40.108 38.000 0.091 0.000 1.264 160 I HN 0.424 nan 8.210 nan 0.000 0.429 161 N N 3.909 122.850 118.700 0.402 0.000 2.421 161 N HA 0.259 5.001 4.740 0.003 0.000 0.285 161 N C 0.592 176.116 175.510 0.023 0.000 1.027 161 N CA -0.647 52.514 53.050 0.185 0.000 0.918 161 N CB 2.240 40.782 38.487 0.092 0.000 1.152 161 N HN 0.666 nan 8.380 nan 0.000 0.485 162 R N 2.276 122.406 120.500 -0.617 0.000 2.117 162 R HA -0.073 4.269 4.340 0.003 0.000 0.243 162 R C 1.590 177.606 176.300 -0.473 0.000 1.143 162 R CA 1.838 57.154 56.100 -1.306 0.000 0.968 162 R CB -0.822 28.781 30.300 -1.162 0.000 0.863 162 R HN 0.721 nan 8.270 nan 0.000 0.444 163 G N -0.997 107.668 108.800 -0.225 0.000 2.776 163 G HA2 -0.117 3.845 3.960 0.003 0.000 0.209 163 G HA3 -0.117 3.845 3.960 0.003 0.000 0.209 163 G C 0.337 175.217 174.900 -0.032 0.000 1.145 163 G CA 0.538 45.574 45.100 -0.107 0.000 0.791 163 G HN 0.319 nan 8.290 nan 0.000 0.530 164 D N -0.612 119.819 120.400 0.052 0.000 2.369 164 D HA 0.213 4.855 4.640 0.003 0.000 0.211 164 D C -0.345 175.811 176.300 -0.240 0.000 1.077 164 D CA 0.037 53.992 54.000 -0.075 0.000 0.842 164 D CB 0.431 41.164 40.800 -0.112 0.000 0.947 164 D HN 0.225 nan 8.370 nan 0.000 0.509 165 F N 0.336 120.301 119.950 0.025 0.000 2.588 165 F HA 0.285 4.813 4.527 0.002 0.000 0.314 165 F C 0.708 176.537 175.800 0.050 0.000 1.069 165 F CA -1.432 56.626 58.000 0.097 0.000 0.931 165 F CB 1.289 40.460 39.000 0.284 0.000 1.260 165 F HN -0.353 nan 8.300 nan 0.000 0.465 166 S N 0.978 116.837 115.700 0.264 0.000 2.614 166 S HA 0.194 4.666 4.470 0.003 0.000 0.265 166 S C 1.201 175.932 174.600 0.219 0.000 1.303 166 S CA -0.604 57.697 58.200 0.169 0.000 1.000 166 S CB 1.249 64.527 63.200 0.130 0.000 0.935 166 S HN 0.858 nan 8.310 nan 0.000 0.551 167 K N 0.295 120.784 120.400 0.148 0.000 2.074 167 K HA -0.211 4.111 4.320 0.003 0.000 0.209 167 K C 2.429 179.160 176.600 0.219 0.000 1.048 167 K CA 1.852 58.244 56.287 0.174 0.000 0.926 167 K CB -0.620 31.948 32.500 0.113 0.000 0.713 167 K HN 0.630 nan 8.250 nan 0.000 0.444 168 Q N 0.669 120.572 119.800 0.171 0.000 2.084 168 Q HA -0.161 4.181 4.340 0.003 0.000 0.202 168 Q C 1.460 177.566 176.000 0.177 0.000 0.978 168 Q CA 2.224 58.120 55.803 0.154 0.000 0.844 168 Q CB -0.379 28.429 28.738 0.116 0.000 0.898 168 Q HN 0.561 nan 8.270 nan 0.000 0.426 169 D N -0.844 119.694 120.400 0.231 0.000 2.149 169 D HA -0.093 4.549 4.640 0.003 0.000 0.201 169 D C 1.481 177.923 176.300 0.237 0.000 0.972 169 D CA 1.096 55.262 54.000 0.276 0.000 0.835 169 D CB -0.592 40.454 40.800 0.410 0.000 0.966 169 D HN 0.606 nan 8.370 nan 0.000 0.476 170 W N 2.014 123.328 121.300 0.024 0.000 2.355 170 W HA -0.164 4.501 4.660 0.009 0.000 0.309 170 W C 1.617 178.053 176.519 -0.138 0.000 1.206 170 W CA 1.161 58.387 57.345 -0.198 0.000 1.284 170 W CB 0.094 29.499 29.460 -0.091 0.000 1.145 170 W HN 0.022 nan 8.180 nan 0.000 0.502 171 E N 0.335 120.592 120.200 0.095 0.000 2.110 171 E HA -0.181 4.171 4.350 0.003 0.000 0.193 171 E C 2.342 178.935 176.600 -0.011 0.000 0.988 171 E CA 1.195 57.611 56.400 0.026 0.000 0.804 171 E CB -0.439 29.376 29.700 0.192 0.000 0.745 171 E HN 0.251 nan 8.360 nan 0.000 0.458 172 A N 1.492 124.321 122.820 0.015 0.000 1.933 172 A HA -0.223 4.099 4.320 0.003 0.000 0.218 172 A C 2.140 179.684 177.584 -0.067 0.000 1.175 172 A CA 1.157 53.200 52.037 0.010 0.000 0.628 172 A CB -0.258 18.774 19.000 0.053 0.000 0.814 172 A HN 0.118 nan 8.150 nan 0.000 0.444 173 Q N -0.210 119.481 119.800 -0.182 0.000 2.050 173 Q HA -0.125 4.217 4.340 0.003 0.000 0.202 173 Q C 2.202 178.023 176.000 -0.298 0.000 0.980 173 Q CA 1.587 57.224 55.803 -0.277 0.000 0.840 173 Q CB -0.444 27.970 28.738 -0.539 0.000 0.898 173 Q HN 0.786 nan 8.270 nan 0.000 0.424 174 I N 1.305 121.637 120.570 -0.398 0.000 2.226 174 I HA -0.254 3.918 4.170 0.003 0.000 0.245 174 I C 1.674 177.727 176.117 -0.106 0.000 1.100 174 I CA 1.093 62.195 61.300 -0.330 0.000 1.374 174 I CB -0.391 37.304 38.000 -0.507 0.000 1.057 174 I HN 0.074 nan 8.210 nan 0.000 0.413 175 D N 1.014 121.410 120.400 -0.008 0.000 2.144 175 D HA -0.203 4.439 4.640 0.003 0.000 0.199 175 D C 2.063 178.367 176.300 0.007 0.000 0.984 175 D CA 1.163 55.200 54.000 0.062 0.000 0.834 175 D CB -0.195 40.652 40.800 0.079 0.000 0.955 175 D HN 0.309 nan 8.370 nan 0.000 0.465 176 K N 0.594 120.979 120.400 -0.025 0.000 2.057 176 K HA -0.136 4.186 4.320 0.003 0.000 0.206 176 K C 1.844 178.426 176.600 -0.030 0.000 1.050 176 K CA 0.938 57.212 56.287 -0.022 0.000 0.935 176 K CB 0.284 32.770 32.500 -0.024 0.000 0.715 176 K HN -0.086 nan 8.250 nan 0.000 0.439 177 E N 0.945 121.108 120.200 -0.061 0.000 2.051 177 E HA -0.183 4.168 4.350 0.003 0.000 0.192 177 E C 2.095 178.666 176.600 -0.048 0.000 0.991 177 E CA 1.051 57.413 56.400 -0.064 0.000 0.799 177 E CB -0.245 29.389 29.700 -0.111 0.000 0.748 177 E HN 0.370 nan 8.360 nan 0.000 0.449 178 L N 1.436 122.636 121.223 -0.039 0.000 2.131 178 L HA -0.153 4.189 4.340 0.003 0.000 0.210 178 L C 2.593 179.454 176.870 -0.016 0.000 1.092 178 L CA 1.398 56.222 54.840 -0.028 0.000 0.759 178 L CB -0.647 41.422 42.059 0.017 0.000 0.903 178 L HN 0.138 nan 8.230 nan 0.000 0.435 179 S N -0.851 114.846 115.700 -0.005 0.000 2.447 179 S HA -0.183 4.289 4.470 0.003 0.000 0.233 179 S C 1.600 176.202 174.600 0.003 0.000 1.006 179 S CA 0.660 58.861 58.200 0.001 0.000 0.957 179 S CB -0.145 63.057 63.200 0.005 0.000 0.773 179 S HN 0.533 nan 8.310 nan 0.000 0.507 180 Q N 0.727 120.528 119.800 0.001 0.000 2.204 180 Q HA 0.288 4.630 4.340 0.003 0.000 0.209 180 Q C -0.587 175.431 176.000 0.030 0.000 0.861 180 Q CA -0.405 55.407 55.803 0.014 0.000 0.971 180 Q CB 0.138 28.883 28.738 0.011 0.000 1.095 180 Q HN 0.448 nan 8.270 nan 0.000 0.486 181 N N 1.899 120.605 118.700 0.011 0.000 2.727 181 N HA -0.182 4.560 4.740 0.003 0.000 0.249 181 N C -1.117 174.377 175.510 -0.026 0.000 1.048 181 N CA 1.047 54.102 53.050 0.008 0.000 0.714 181 N CB -0.934 37.618 38.487 0.109 0.000 0.959 181 N HN 0.492 nan 8.380 nan 0.000 0.544 182 Q N -0.166 119.596 119.800 -0.065 0.000 2.413 182 Q HA 0.367 4.709 4.340 0.003 0.000 0.258 182 Q C -2.471 173.435 176.000 -0.156 0.000 1.037 182 Q CA -1.526 54.248 55.803 -0.047 0.000 0.764 182 Q CB 1.720 30.474 28.738 0.027 0.000 1.217 182 Q HN 0.064 nan 8.270 nan 0.000 0.490 183 P HA -0.039 nan 4.420 nan 0.000 0.268 183 P C -0.817 176.393 177.300 -0.150 0.000 1.208 183 P CA -0.062 62.877 63.100 -0.269 0.000 0.777 183 P CB 0.703 32.176 31.700 -0.378 0.000 0.875 184 V N 2.981 122.810 119.914 -0.141 0.000 2.459 184 V HA 0.238 4.360 4.120 0.003 0.000 0.295 184 V C -0.486 175.546 176.094 -0.103 0.000 1.029 184 V CA -0.667 61.561 62.300 -0.120 0.000 0.874 184 V CB 1.114 32.844 31.823 -0.156 0.000 0.985 184 V HN 0.412 nan 8.190 nan 0.000 0.438 185 Y N 5.368 125.553 120.300 -0.191 0.000 2.335 185 Y HA 0.538 5.090 4.550 0.003 0.000 0.331 185 Y C -1.006 174.755 175.900 -0.232 0.000 1.094 185 Y CA -0.087 57.889 58.100 -0.207 0.000 1.253 185 Y CB 0.645 38.983 38.460 -0.203 0.000 1.203 185 Y HN 0.640 nan 8.280 nan 0.000 0.508 186 Y N 5.426 125.092 120.300 -1.057 0.000 2.553 186 Y HA 0.425 4.976 4.550 0.001 0.000 0.347 186 Y C -1.308 173.866 175.900 -1.211 0.000 1.019 186 Y CA -0.705 56.822 58.100 -0.955 0.000 1.032 186 Y CB 1.724 39.543 38.460 -1.068 0.000 1.284 186 Y HN 0.714 nan 8.280 nan 0.000 0.466 187 Q N 2.602 122.000 119.800 -0.670 0.000 2.522 187 Q HA 0.743 5.085 4.340 0.003 0.000 0.285 187 Q C -1.691 174.262 176.000 -0.078 0.000 0.982 187 Q CA -1.229 54.372 55.803 -0.335 0.000 0.805 187 Q CB 2.180 30.789 28.738 -0.214 0.000 1.457 187 Q HN 0.850 nan 8.270 nan 0.000 0.394 188 G N 0.315 109.189 108.800 0.124 0.000 2.537 188 G HA2 0.652 4.614 3.960 0.003 0.000 0.323 188 G HA3 0.652 4.614 3.960 0.003 0.000 0.323 188 G C -1.174 173.796 174.900 0.117 0.000 1.207 188 G CA -0.776 44.420 45.100 0.162 0.000 0.976 188 G HN 0.400 nan 8.290 nan 0.000 0.487 189 V N -0.441 119.531 119.914 0.096 0.000 2.715 189 V HA 0.886 5.008 4.120 0.003 0.000 0.310 189 V C 0.721 176.888 176.094 0.122 0.000 1.054 189 V CA 0.099 62.433 62.300 0.056 0.000 0.928 189 V CB 1.627 33.456 31.823 0.011 0.000 1.007 189 V HN 1.140 nan 8.190 nan 0.000 0.437 190 G N 1.749 110.609 108.800 0.100 0.000 2.949 190 G HA2 0.462 4.423 3.960 0.003 0.000 0.285 190 G HA3 0.462 4.423 3.960 0.003 0.000 0.285 190 G C 0.113 175.069 174.900 0.092 0.000 1.395 190 G CA -0.577 44.628 45.100 0.176 0.000 0.901 190 G HN 0.576 nan 8.290 nan 0.000 0.519 191 K N -0.841 119.624 120.400 0.109 0.000 2.103 191 K HA -0.111 4.211 4.320 0.003 0.000 0.207 191 K C 2.252 178.886 176.600 0.058 0.000 1.048 191 K CA 1.759 58.089 56.287 0.072 0.000 0.930 191 K CB -0.224 32.320 32.500 0.073 0.000 0.716 191 K HN 0.366 nan 8.250 nan 0.000 0.444 192 V N -2.429 117.531 119.914 0.077 0.000 3.623 192 V HA 0.302 4.424 4.120 0.003 0.000 0.271 192 V C 0.616 176.684 176.094 -0.044 0.000 1.248 192 V CA 0.511 62.837 62.300 0.043 0.000 1.156 192 V CB -0.628 31.253 31.823 0.096 0.000 0.870 192 V HN 0.435 nan 8.190 nan 0.000 0.453 193 G N -0.522 108.220 108.800 -0.098 0.000 2.306 193 G HA2 0.266 4.228 3.960 0.003 0.000 0.262 193 G HA3 0.266 4.228 3.960 0.003 0.000 0.262 193 G C 0.052 174.786 174.900 -0.276 0.000 1.263 193 G CA -0.307 44.705 45.100 -0.146 0.000 1.088 193 G HN 1.294 nan 8.290 nan 0.000 0.489 194 G N -0.548 108.121 108.800 -0.220 0.000 2.390 194 G HA2 0.540 4.502 3.960 0.003 0.000 0.270 194 G HA3 0.540 4.502 3.960 0.003 0.000 0.270 194 G C -0.585 174.130 174.900 -0.309 0.000 1.211 194 G CA -0.239 44.742 45.100 -0.198 0.000 0.842 194 G HN 0.677 nan 8.290 nan 0.000 0.519 195 H N 1.138 120.259 119.070 0.085 0.000 2.661 195 H HA 0.511 5.069 4.556 0.002 0.000 0.290 195 H C 0.343 175.756 175.328 0.142 0.000 1.082 195 H CA -0.300 55.833 56.048 0.141 0.000 1.234 195 H CB 1.172 31.040 29.762 0.177 0.000 1.387 195 H HN 0.651 nan 8.280 nan 0.000 0.476 196 A N 3.793 126.699 122.820 0.144 0.000 2.269 196 A HA 0.791 5.113 4.320 0.003 0.000 0.319 196 A C -0.654 176.973 177.584 0.071 0.000 1.110 196 A CA -0.435 51.524 52.037 -0.130 0.000 0.847 196 A CB 0.734 19.551 19.000 -0.305 0.000 1.161 196 A HN 0.604 nan 8.150 nan 0.000 0.497 197 F N -1.926 117.859 119.950 -0.275 0.000 2.877 197 F HA 0.672 5.200 4.527 0.002 0.000 0.319 197 F C -1.276 174.307 175.800 -0.361 0.000 1.174 197 F CA -1.274 56.557 58.000 -0.283 0.000 0.903 197 F CB 0.951 39.711 39.000 -0.400 0.000 1.357 197 F HN 0.345 nan 8.300 nan 0.000 0.472 198 V N 2.276 122.142 119.914 -0.080 0.000 2.495 198 V HA 0.480 4.602 4.120 0.003 0.000 0.298 198 V C -0.290 175.738 176.094 -0.110 0.000 1.031 198 V CA -0.667 61.543 62.300 -0.150 0.000 0.871 198 V CB 1.655 33.398 31.823 -0.133 0.000 0.988 198 V HN 0.635 nan 8.190 nan 0.000 0.432 199 I N 4.917 125.408 120.570 -0.132 0.000 2.321 199 I HA 0.400 4.572 4.170 0.003 0.000 0.291 199 I C -0.113 175.953 176.117 -0.085 0.000 0.998 199 I CA -0.051 61.187 61.300 -0.104 0.000 1.227 199 I CB 1.546 39.443 38.000 -0.171 0.000 1.368 199 I HN 0.840 nan 8.210 nan 0.000 0.466 200 D N 4.162 124.545 120.400 -0.029 0.000 2.636 200 D HA 0.310 4.952 4.640 0.003 0.000 0.270 200 D C -0.081 176.199 176.300 -0.033 0.000 1.430 200 D CA -0.211 53.742 54.000 -0.078 0.000 0.796 200 D CB 0.791 41.508 40.800 -0.138 0.000 1.117 200 D HN 0.579 nan 8.370 nan 0.000 0.480 201 G N -0.852 107.994 108.800 0.077 0.000 2.451 201 G HA2 0.676 4.638 3.960 0.003 0.000 0.292 201 G HA3 0.676 4.638 3.960 0.003 0.000 0.292 201 G C -1.966 173.067 174.900 0.223 0.000 1.427 201 G CA -0.260 44.903 45.100 0.106 0.000 0.792 201 G HN 0.571 nan 8.290 nan 0.000 0.498 202 A N -0.515 122.434 122.820 0.215 0.000 2.604 202 A HA 0.694 5.016 4.320 0.003 0.000 0.295 202 A C -0.278 177.386 177.584 0.132 0.000 1.067 202 A CA 0.345 52.439 52.037 0.095 0.000 0.683 202 A CB 1.784 20.679 19.000 -0.176 0.000 1.281 202 A HN 1.084 nan 8.150 nan 0.000 0.407 203 D N 0.041 120.439 120.400 -0.004 0.000 2.369 203 D HA 0.326 4.968 4.640 0.003 0.000 0.211 203 D C 1.137 177.340 176.300 -0.161 0.000 1.077 203 D CA 0.985 54.847 54.000 -0.230 0.000 0.842 203 D CB 0.245 40.638 40.800 -0.678 0.000 0.947 203 D HN 1.877 nan 8.370 nan 0.000 0.509 204 G N 1.128 109.861 108.800 -0.113 0.000 2.179 204 G HA2 -0.342 3.620 3.960 0.003 0.000 0.260 204 G HA3 -0.342 3.620 3.960 0.003 0.000 0.260 204 G C 0.867 175.734 174.900 -0.055 0.000 0.977 204 G CA 0.155 45.205 45.100 -0.083 0.000 0.641 204 G HN 0.456 nan 8.290 nan 0.000 0.533 205 R N -0.315 120.171 120.500 -0.023 0.000 2.662 205 R HA 0.346 4.688 4.340 0.003 0.000 0.396 205 R C 0.919 177.302 176.300 0.139 0.000 1.096 205 R CA 0.058 56.197 56.100 0.064 0.000 1.081 205 R CB 0.056 30.403 30.300 0.078 0.000 1.382 205 R HN 0.296 nan 8.270 nan 0.000 0.580 206 N N -0.527 118.171 118.700 -0.003 0.000 2.925 206 N HA -0.172 4.570 4.740 0.003 0.000 0.244 206 N C -1.124 174.279 175.510 -0.177 0.000 1.000 206 N CA 0.934 53.925 53.050 -0.097 0.000 0.895 206 N CB -1.178 37.260 38.487 -0.082 0.000 1.119 206 N HN 0.134 nan 8.380 nan 0.000 0.569 207 F N 0.116 119.979 119.950 -0.145 0.000 2.450 207 F HA 0.563 5.093 4.527 0.005 0.000 0.332 207 F C 0.308 176.093 175.800 -0.025 0.000 1.093 207 F CA -0.545 57.468 58.000 0.022 0.000 1.003 207 F CB 0.811 39.850 39.000 0.065 0.000 1.151 207 F HN -0.152 nan 8.300 nan 0.000 0.474 208 Y N 1.177 121.700 120.300 0.373 0.000 2.409 208 Y HA 0.277 4.828 4.550 0.003 0.000 0.339 208 Y C 0.192 176.202 175.900 0.182 0.000 1.033 208 Y CA -0.859 57.396 58.100 0.258 0.000 1.094 208 Y CB 1.045 39.544 38.460 0.066 0.000 1.210 208 Y HN 0.472 nan 8.280 nan 0.000 0.456 209 H N 2.813 121.922 119.070 0.066 0.000 2.646 209 H HA 0.451 5.009 4.556 0.004 0.000 0.325 209 H C -1.288 173.921 175.328 -0.198 0.000 1.075 209 H CA 0.074 55.911 56.048 -0.352 0.000 1.421 209 H CB 0.864 30.289 29.762 -0.562 0.000 1.461 209 H HN 0.467 nan 8.280 nan 0.000 0.525 210 V N 6.096 125.582 119.914 -0.713 0.000 2.604 210 V HA 0.108 4.230 4.120 0.003 0.000 0.305 210 V C 0.236 175.870 176.094 -0.767 0.000 1.043 210 V CA -1.018 60.849 62.300 -0.723 0.000 0.888 210 V CB 1.773 32.847 31.823 -1.250 0.000 0.995 210 V HN 0.741 nan 8.190 nan 0.000 0.429 211 N N 2.985 121.388 118.700 -0.495 0.000 2.511 211 N HA 0.228 4.970 4.740 0.003 0.000 0.249 211 N C 0.018 175.372 175.510 -0.260 0.000 0.971 211 N CA -0.483 52.419 53.050 -0.246 0.000 0.938 211 N CB 1.168 39.608 38.487 -0.080 0.000 1.131 211 N HN 0.708 nan 8.380 nan 0.000 0.505 212 W N 2.473 123.770 121.300 -0.005 0.000 2.937 212 W HA 0.223 4.884 4.660 0.002 0.000 0.245 212 W C 1.668 178.206 176.519 0.032 0.000 1.306 212 W CA 0.211 57.583 57.345 0.045 0.000 1.470 212 W CB 0.243 29.765 29.460 0.102 0.000 1.132 212 W HN 0.782 nan 8.180 nan 0.000 0.675 213 G N -0.952 107.931 108.800 0.138 0.000 2.176 213 G HA2 -0.327 3.635 3.960 0.003 0.000 0.252 213 G HA3 -0.327 3.635 3.960 0.003 0.000 0.252 213 G C -0.090 174.625 174.900 -0.308 0.000 1.024 213 G CA 0.064 45.110 45.100 -0.090 0.000 0.755 213 G HN 0.458 nan 8.290 nan 0.000 0.507 214 W N -0.263 121.116 121.300 0.132 0.000 2.693 214 W HA 0.487 5.149 4.660 0.003 0.000 0.415 214 W C 1.513 178.090 176.519 0.095 0.000 0.932 214 W CA -0.063 57.336 57.345 0.091 0.000 2.200 214 W CB 0.649 30.155 29.460 0.077 0.000 1.188 214 W HN 1.077 nan 8.180 nan 0.000 0.665 215 G N 0.051 108.987 108.800 0.227 0.000 2.176 215 G HA2 -0.116 3.846 3.960 0.003 0.000 0.253 215 G HA3 -0.116 3.846 3.960 0.003 0.000 0.253 215 G C 0.991 176.013 174.900 0.203 0.000 0.979 215 G CA 0.414 45.651 45.100 0.228 0.000 0.641 215 G HN 1.029 nan 8.290 nan 0.000 0.530 216 G N -2.083 106.853 108.800 0.227 0.000 3.006 216 G HA2 0.183 4.145 3.960 0.003 0.000 0.195 216 G HA3 0.183 4.145 3.960 0.003 0.000 0.195 216 G C 0.815 175.826 174.900 0.185 0.000 1.034 216 G CA 0.919 46.115 45.100 0.161 0.000 0.807 216 G HN 1.876 nan 8.290 nan 0.000 0.469 217 V N 1.932 121.958 119.914 0.187 0.000 2.694 217 V HA 0.368 4.490 4.120 0.003 0.000 0.306 217 V C 1.499 177.701 176.094 0.180 0.000 1.054 217 V CA 2.374 64.759 62.300 0.141 0.000 1.161 217 V CB 0.903 32.777 31.823 0.085 0.000 0.916 217 V HN 1.576 nan 8.190 nan 0.000 0.490 218 S N 2.226 118.010 115.700 0.139 0.000 2.769 218 S HA -0.187 4.285 4.470 0.003 0.000 0.264 218 S C 0.202 175.111 174.600 0.515 0.000 1.288 218 S CA 1.276 59.587 58.200 0.185 0.000 1.378 218 S CB -1.500 61.600 63.200 -0.167 0.000 1.702 218 S HN 1.021 nan 8.310 nan 0.000 0.656 219 D N 1.244 121.910 120.400 0.443 0.000 2.443 219 D HA 0.543 5.185 4.640 0.003 0.000 0.239 219 D C 0.863 177.279 176.300 0.194 0.000 1.136 219 D CA 1.739 55.919 54.000 0.300 0.000 0.879 219 D CB 0.669 41.575 40.800 0.176 0.000 1.195 219 D HN 0.620 nan 8.370 nan 0.000 0.443 220 G N -0.067 108.714 108.800 -0.032 0.000 2.360 220 G HA2 0.273 4.235 3.960 0.003 0.000 0.276 220 G HA3 0.273 4.235 3.960 0.003 0.000 0.276 220 G C -1.652 172.983 174.900 -0.440 0.000 1.256 220 G CA -0.949 44.039 45.100 -0.187 0.000 0.890 220 G HN 0.256 nan 8.290 nan 0.000 0.486 221 F N 0.328 120.140 119.950 -0.230 0.000 2.420 221 F HA 0.806 5.334 4.527 0.002 0.000 0.342 221 F C -0.357 175.303 175.800 -0.232 0.000 1.113 221 F CA -0.283 57.676 58.000 -0.068 0.000 1.059 221 F CB 1.702 40.672 39.000 -0.049 0.000 1.128 221 F HN 0.231 nan 8.300 nan 0.000 0.475 222 F N 1.266 121.454 119.950 0.397 0.000 2.588 222 F HA 0.559 5.087 4.527 0.002 0.000 0.310 222 F C 0.036 175.943 175.800 0.179 0.000 1.082 222 F CA -1.260 56.925 58.000 0.308 0.000 0.929 222 F CB 1.693 40.765 39.000 0.121 0.000 1.254 222 F HN 0.243 nan 8.300 nan 0.000 0.455 223 R N 1.919 122.498 120.500 0.132 0.000 2.582 223 R HA 0.331 4.673 4.340 0.003 0.000 0.271 223 R C 0.965 177.333 176.300 0.114 0.000 1.078 223 R CA -0.509 55.548 56.100 -0.072 0.000 1.127 223 R CB 0.661 30.818 30.300 -0.239 0.000 1.038 223 R HN 0.736 nan 8.270 nan 0.000 0.500 224 L N 0.863 122.162 121.223 0.127 0.000 2.275 224 L HA -0.123 4.219 4.340 0.003 0.000 0.215 224 L C 0.168 177.107 176.870 0.114 0.000 1.119 224 L CA 1.135 56.036 54.840 0.101 0.000 0.790 224 L CB -0.646 41.489 42.059 0.127 0.000 0.919 224 L HN 0.796 nan 8.230 nan 0.000 0.443 225 D N -3.493 116.957 120.400 0.083 0.000 2.671 225 D HA 0.340 4.982 4.640 0.003 0.000 0.273 225 D C -0.485 175.837 176.300 0.037 0.000 1.264 225 D CA -0.279 53.763 54.000 0.069 0.000 0.788 225 D CB 1.265 42.101 40.800 0.061 0.000 1.324 225 D HN -0.147 nan 8.370 nan 0.000 0.424 226 A N 0.348 123.191 122.820 0.038 0.000 2.574 226 A HA 0.418 4.740 4.320 0.003 0.000 0.283 226 A C 0.010 177.606 177.584 0.020 0.000 1.270 226 A CA -0.476 51.576 52.037 0.025 0.000 0.945 226 A CB -0.571 18.451 19.000 0.037 0.000 1.127 226 A HN 0.450 nan 8.150 nan 0.000 0.522 227 L N 0.657 121.892 121.223 0.020 0.000 2.417 227 L HA 0.212 4.554 4.340 0.003 0.000 0.268 227 L C 0.422 177.301 176.870 0.015 0.000 1.158 227 L CA -0.591 54.259 54.840 0.017 0.000 0.819 227 L CB 0.535 42.604 42.059 0.016 0.000 1.112 227 L HN 0.326 nan 8.230 nan 0.000 0.458 228 N N 3.191 121.899 118.700 0.014 0.000 2.434 228 N HA 0.347 5.089 4.740 0.003 0.000 0.272 228 N C -2.226 173.294 175.510 0.015 0.000 1.040 228 N CA -1.148 51.910 53.050 0.014 0.000 0.956 228 N CB 1.148 39.642 38.487 0.013 0.000 1.108 228 N HN 0.407 nan 8.380 nan 0.000 0.481 245 Q N 1.751 121.490 119.800 -0.102 0.000 2.373 245 Q HA 0.539 4.881 4.340 0.003 0.000 0.255 245 Q C 0.103 175.966 176.000 -0.230 0.000 0.980 245 Q CA 0.389 56.106 55.803 -0.144 0.000 0.882 245 Q CB 1.397 30.082 28.738 -0.087 0.000 1.249 245 Q HN 1.143 nan 8.270 nan 0.000 0.438 246 S N -0.446 115.092 115.700 -0.269 0.000 2.625 246 S HA 0.899 5.371 4.470 0.003 0.000 0.271 246 S C -1.455 172.956 174.600 -0.315 0.000 1.161 246 S CA -0.745 57.372 58.200 -0.138 0.000 0.820 246 S CB 1.848 65.015 63.200 -0.055 0.000 1.137 246 S HN 0.746 nan 8.310 nan 0.000 0.470 247 A N 0.279 123.009 122.820 -0.150 0.000 2.556 247 A HA 0.836 5.158 4.320 0.003 0.000 0.294 247 A C -1.467 176.044 177.584 -0.121 0.000 1.091 247 A CA -0.820 51.078 52.037 -0.233 0.000 0.704 247 A CB 1.653 20.398 19.000 -0.426 0.000 1.300 247 A HN 1.231 nan 8.150 nan 0.000 0.406 248 V N 1.582 121.469 119.914 -0.045 0.000 2.409 248 V HA 0.609 4.731 4.120 0.003 0.000 0.291 248 V C 0.076 176.052 176.094 -0.197 0.000 1.020 248 V CA -0.257 61.946 62.300 -0.162 0.000 0.848 248 V CB 1.078 32.764 31.823 -0.229 0.000 0.990 248 V HN 1.215 nan 8.190 nan 0.000 0.430 249 V N 1.579 121.301 119.914 -0.319 0.000 3.181 249 V HA 1.035 5.157 4.120 0.003 0.000 0.314 249 V C 0.907 176.885 176.094 -0.192 0.000 1.173 249 V CA -0.159 61.975 62.300 -0.278 0.000 1.052 249 V CB 1.278 32.886 31.823 -0.358 0.000 1.123 249 V HN 1.486 nan 8.190 nan 0.000 0.454 250 G N 0.515 109.264 108.800 -0.084 0.000 2.160 250 G HA2 -0.210 3.752 3.960 0.003 0.000 0.251 250 G HA3 -0.210 3.752 3.960 0.003 0.000 0.251 250 G C -0.118 174.780 174.900 -0.004 0.000 1.008 250 G CA 0.382 45.489 45.100 0.012 0.000 0.724 250 G HN 1.044 nan 8.290 nan 0.000 0.514 251 I N 1.230 121.778 120.570 -0.036 0.000 2.406 251 I HA 0.397 4.569 4.170 0.003 0.000 0.293 251 I C 0.698 176.766 176.117 -0.082 0.000 1.101 251 I CA 0.330 61.606 61.300 -0.040 0.000 1.334 251 I CB 0.412 38.365 38.000 -0.079 0.000 1.421 251 I HN 0.416 nan 8.210 nan 0.000 0.513 252 K N 6.020 126.369 120.400 -0.084 0.000 2.607 252 K HA 0.630 4.952 4.320 0.003 0.000 0.287 252 K C -3.253 173.099 176.600 -0.413 0.000 0.996 252 K CA -1.781 54.286 56.287 -0.366 0.000 0.876 252 K CB 1.491 33.866 32.500 -0.209 0.000 1.496 252 K HN -0.038 nan 8.250 nan 0.000 0.415 253 P HA 0.000 nan 4.420 nan 0.000 0.216 253 P CA 0.000 62.330 63.100 -1.284 0.000 0.800 253 P CB 0.000 30.834 31.700 -1.444 0.000 0.726