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 1my6_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFVQEPLPFD PGALEPYGMS AKTLEFHYGK HHKGYVDNLN KLTQDTELAD DATA SEQUENCE KSLEDVIRTT YGDAAKVGIF NNAAQVWNHT FFWNSLKPGG GGVPTGDVAA DATA SEQUENCE RINSAFGSYD EFKAQFKNAA ATQFGSGWAW LVLEAGTLKV TKTANAENPL DATA SEQUENCE VHGQVPLLTI DVWEHAYYLD YQNRRPDFID NFLNQLVNWD FVAKNLAA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.499 177.584 -0.142 0.000 1.274 1 A CA 0.000 51.976 52.037 -0.101 0.000 0.836 1 A CB 0.000 19.005 19.000 0.009 0.000 0.831 2 F N 0.402 120.371 119.950 0.032 0.000 2.608 2 F HA 0.388 4.915 4.527 -0.000 0.000 0.380 2 F C 0.600 176.414 175.800 0.023 0.000 1.083 2 F CA 0.857 58.881 58.000 0.041 0.000 1.266 2 F CB 0.590 39.623 39.000 0.056 0.000 1.076 2 F HN 0.273 nan 8.300 nan 0.000 0.574 3 V N 3.684 123.709 119.914 0.185 0.000 2.604 3 V HA 0.218 4.337 4.120 -0.000 0.000 0.305 3 V C -0.162 175.984 176.094 0.088 0.000 1.043 3 V CA -1.198 61.160 62.300 0.095 0.000 0.888 3 V CB 1.685 33.540 31.823 0.052 0.000 0.995 3 V HN 0.676 nan 8.190 nan 0.000 0.429 4 Q N 3.228 123.026 119.800 -0.003 0.000 2.271 4 Q HA 0.097 4.437 4.340 -0.000 0.000 0.273 4 Q C -0.003 176.013 176.000 0.027 0.000 1.051 4 Q CA 0.042 55.788 55.803 -0.095 0.000 0.901 4 Q CB 0.503 29.041 28.738 -0.334 0.000 1.174 4 Q HN 0.691 nan 8.270 nan 0.000 0.385 5 E N 5.560 125.835 120.200 0.125 0.000 2.415 5 E HA 0.069 4.419 4.350 -0.000 0.000 0.263 5 E C -2.126 174.582 176.600 0.180 0.000 0.995 5 E CA -1.511 54.981 56.400 0.153 0.000 0.915 5 E CB 0.252 30.064 29.700 0.186 0.000 0.951 5 E HN 0.522 nan 8.360 nan 0.000 0.449 6 P HA -0.074 nan 4.420 nan 0.000 0.267 6 P C -0.350 176.829 177.300 -0.202 0.000 1.200 6 P CA -0.289 62.794 63.100 -0.028 0.000 0.772 6 P CB 0.371 32.024 31.700 -0.078 0.000 0.855 7 L N 5.789 126.657 121.223 -0.591 0.000 2.490 7 L HA 0.114 4.454 4.340 -0.000 0.000 0.274 7 L C -1.362 175.085 176.870 -0.706 0.000 1.201 7 L CA -1.012 53.269 54.840 -0.931 0.000 0.869 7 L CB -0.313 40.917 42.059 -1.382 0.000 1.123 7 L HN 0.382 nan 8.230 nan 0.000 0.484 8 P HA 0.076 nan 4.420 nan 0.000 0.249 8 P C -1.142 175.979 177.300 -0.299 0.000 1.241 8 P CA 0.439 63.285 63.100 -0.424 0.000 0.781 8 P CB -0.321 31.227 31.700 -0.253 0.000 1.088 9 F N -2.938 116.899 119.950 -0.189 0.000 2.713 9 F HA 0.501 5.027 4.527 -0.000 0.000 0.311 9 F C -0.607 175.080 175.800 -0.187 0.000 1.141 9 F CA -2.282 55.622 58.000 -0.160 0.000 0.939 9 F CB 0.106 39.020 39.000 -0.143 0.000 1.325 9 F HN -0.376 nan 8.300 nan 0.000 0.453 10 D N 2.697 123.156 120.400 0.099 0.000 2.488 10 D HA 0.193 4.833 4.640 -0.000 0.000 0.238 10 D C -1.495 174.859 176.300 0.091 0.000 1.138 10 D CA -1.125 52.888 54.000 0.021 0.000 0.873 10 D CB 1.043 41.859 40.800 0.026 0.000 1.183 10 D HN 0.315 nan 8.370 nan 0.000 0.458 11 P HA -0.001 nan 4.420 nan 0.000 0.230 11 P C 0.920 178.254 177.300 0.056 0.000 1.158 11 P CA 0.672 63.759 63.100 -0.022 0.000 0.769 11 P CB 0.219 31.841 31.700 -0.131 0.000 0.807 12 G N -0.430 108.400 108.800 0.049 0.000 3.088 12 G HA2 0.187 4.147 3.960 -0.000 0.000 0.217 12 G HA3 0.187 4.147 3.960 -0.000 0.000 0.217 12 G C 1.430 176.366 174.900 0.061 0.000 1.159 12 G CA 0.500 45.631 45.100 0.051 0.000 0.760 12 G HN 0.298 nan 8.290 nan 0.000 0.550 13 A N 0.392 123.258 122.820 0.076 0.000 2.119 13 A HA 0.290 4.610 4.320 -0.000 0.000 0.216 13 A C 2.020 179.640 177.584 0.059 0.000 1.152 13 A CA 0.385 52.456 52.037 0.056 0.000 0.708 13 A CB -0.132 18.893 19.000 0.041 0.000 0.805 13 A HN 0.345 nan 8.150 nan 0.000 0.460 14 L N -0.886 120.346 121.223 0.014 0.000 2.591 14 L HA 0.019 4.359 4.340 -0.000 0.000 0.228 14 L C 2.135 179.091 176.870 0.144 0.000 1.133 14 L CA 0.717 55.600 54.840 0.072 0.000 0.880 14 L CB -0.310 41.728 42.059 -0.036 0.000 1.033 14 L HN 0.553 nan 8.230 nan 0.000 0.450 15 E N 1.618 121.868 120.200 0.083 0.000 2.085 15 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 15 E C -0.660 175.909 176.600 -0.052 0.000 0.994 15 E CA 1.344 57.767 56.400 0.038 0.000 0.801 15 E CB -0.384 29.331 29.700 0.026 0.000 0.743 15 E HN 0.303 nan 8.360 nan 0.000 0.453 16 P HA -0.103 nan 4.420 nan 0.000 0.230 16 P C -0.276 176.650 177.300 -0.623 0.000 1.158 16 P CA 1.066 63.893 63.100 -0.455 0.000 0.769 16 P CB 0.003 31.288 31.700 -0.692 0.000 0.807 17 Y N -1.890 118.408 120.300 -0.004 0.000 2.681 17 Y HA 0.462 5.012 4.550 -0.000 0.000 0.267 17 Y C 1.611 177.548 175.900 0.061 0.000 1.166 17 Y CA -0.000 58.099 58.100 -0.002 0.000 1.209 17 Y CB 0.011 38.433 38.460 -0.063 0.000 1.161 17 Y HN -0.044 nan 8.280 nan 0.000 0.534 18 G N 0.804 109.699 108.800 0.159 0.000 2.141 18 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.231 18 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.231 18 G C -0.066 175.049 174.900 0.359 0.000 0.984 18 G CA 0.081 45.334 45.100 0.256 0.000 0.660 18 G HN 0.341 nan 8.290 nan 0.000 0.525 19 M N 2.239 122.010 119.600 0.284 0.000 2.151 19 M HA 0.544 5.024 4.480 -0.000 0.000 0.290 19 M C 0.552 176.991 176.300 0.230 0.000 0.965 19 M CA -0.306 55.193 55.300 0.330 0.000 0.930 19 M CB 1.556 34.387 32.600 0.385 0.000 1.560 19 M HN 0.565 nan 8.290 nan 0.000 0.438 20 S N 3.414 119.242 115.700 0.213 0.000 2.593 20 S HA 0.480 4.950 4.470 -0.000 0.000 0.269 20 S C 1.092 175.789 174.600 0.162 0.000 1.334 20 S CA -0.035 58.255 58.200 0.150 0.000 1.015 20 S CB 1.470 64.742 63.200 0.120 0.000 0.912 20 S HN 0.829 nan 8.310 nan 0.000 0.541 21 A N 1.915 124.805 122.820 0.117 0.000 1.933 21 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 21 A C 2.175 179.836 177.584 0.130 0.000 1.175 21 A CA 1.757 53.855 52.037 0.102 0.000 0.628 21 A CB -0.860 18.178 19.000 0.063 0.000 0.814 21 A HN 0.954 nan 8.150 nan 0.000 0.444 22 K N -0.903 119.593 120.400 0.160 0.000 2.057 22 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 22 K C 2.043 178.858 176.600 0.359 0.000 1.049 22 K CA 1.812 58.246 56.287 0.245 0.000 0.931 22 K CB -0.386 32.264 32.500 0.250 0.000 0.714 22 K HN 0.420 nan 8.250 nan 0.000 0.440 23 T N 2.243 116.983 114.554 0.310 0.000 2.665 23 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 23 T C 1.674 176.626 174.700 0.419 0.000 1.035 23 T CA 1.140 63.467 62.100 0.378 0.000 1.151 23 T CB -0.056 69.032 68.868 0.366 0.000 0.862 23 T HN 0.114 nan 8.240 nan 0.000 0.438 24 L N 1.005 122.407 121.223 0.298 0.000 2.093 24 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 24 L C 2.591 179.550 176.870 0.148 0.000 1.085 24 L CA 1.665 56.618 54.840 0.187 0.000 0.755 24 L CB -1.262 40.825 42.059 0.046 0.000 0.904 24 L HN 0.469 nan 8.230 nan 0.000 0.435 25 E N -0.090 120.170 120.200 0.100 0.000 2.049 25 E HA -0.274 4.076 4.350 -0.000 0.000 0.198 25 E C 2.252 178.802 176.600 -0.084 0.000 1.007 25 E CA 1.820 58.191 56.400 -0.049 0.000 0.809 25 E CB -0.163 29.437 29.700 -0.167 0.000 0.749 25 E HN 0.377 nan 8.360 nan 0.000 0.450 26 F N -0.670 119.384 119.950 0.174 0.000 2.187 26 F HA -0.020 4.507 4.527 -0.000 0.000 0.295 26 F C 2.552 178.555 175.800 0.339 0.000 1.091 26 F CA 1.517 59.638 58.000 0.201 0.000 1.308 26 F CB -0.416 38.699 39.000 0.192 0.000 1.030 26 F HN 0.190 nan 8.300 nan 0.000 0.487 27 H N -2.094 117.233 119.070 0.429 0.000 2.363 27 H HA -0.198 4.358 4.556 -0.000 0.000 0.301 27 H C 2.141 177.737 175.328 0.445 0.000 1.074 27 H CA 1.486 57.779 56.048 0.409 0.000 1.354 27 H CB -0.027 30.081 29.762 0.577 0.000 1.397 27 H HN 0.312 nan 8.280 nan 0.000 0.516 28 Y N 0.257 120.708 120.300 0.252 0.000 2.231 28 Y HA 0.074 4.624 4.550 -0.000 0.000 0.294 28 Y C 2.567 178.482 175.900 0.024 0.000 1.120 28 Y CA 1.362 59.495 58.100 0.055 0.000 1.141 28 Y CB -0.443 37.727 38.460 -0.483 0.000 1.022 28 Y HN 0.179 nan 8.280 nan 0.000 0.523 29 G N 0.090 108.932 108.800 0.069 0.000 2.422 29 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.218 29 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.218 29 G C 1.497 176.322 174.900 -0.124 0.000 1.140 29 G CA 0.884 45.949 45.100 -0.059 0.000 0.775 29 G HN 0.344 nan 8.290 nan 0.000 0.545 30 K N -1.242 119.122 120.400 -0.061 0.000 2.354 30 K HA 0.185 4.505 4.320 -0.000 0.000 0.210 30 K C 2.042 178.536 176.600 -0.176 0.000 1.184 30 K CA -0.129 56.088 56.287 -0.117 0.000 0.880 30 K CB -0.197 32.257 32.500 -0.076 0.000 1.328 30 K HN 0.187 nan 8.250 nan 0.000 0.466 31 H N 0.724 119.714 119.070 -0.133 0.000 2.276 31 H HA -0.110 4.446 4.556 -0.000 0.000 0.301 31 H C 2.200 177.337 175.328 -0.318 0.000 1.073 31 H CA 1.732 57.586 56.048 -0.323 0.000 1.311 31 H CB -0.198 29.338 29.762 -0.377 0.000 1.379 31 H HN 0.374 nan 8.280 nan 0.000 0.494 32 H N 0.844 119.851 119.070 -0.105 0.000 2.321 32 H HA -0.137 4.419 4.556 -0.000 0.000 0.300 32 H C 2.429 177.696 175.328 -0.101 0.000 1.087 32 H CA 1.394 57.398 56.048 -0.072 0.000 1.319 32 H CB 0.304 30.046 29.762 -0.033 0.000 1.379 32 H HN 0.030 nan 8.280 nan 0.000 0.501 33 K N 0.744 120.994 120.400 -0.251 0.000 2.097 33 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 33 K C 2.349 178.853 176.600 -0.160 0.000 1.049 33 K CA 1.427 57.545 56.287 -0.282 0.000 0.933 33 K CB -0.887 31.439 32.500 -0.290 0.000 0.717 33 K HN 0.393 nan 8.250 nan 0.000 0.442 34 G N -0.619 108.063 108.800 -0.196 0.000 2.440 34 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 34 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 34 G C 1.433 176.252 174.900 -0.135 0.000 1.154 34 G CA 1.121 46.090 45.100 -0.218 0.000 0.767 34 G HN 0.439 nan 8.290 nan 0.000 0.552 35 Y N 0.130 120.432 120.300 0.002 0.000 2.181 35 Y HA -0.109 4.441 4.550 -0.000 0.000 0.288 35 Y C 3.051 178.958 175.900 0.011 0.000 1.146 35 Y CA 0.473 58.592 58.100 0.033 0.000 1.164 35 Y CB -0.208 38.310 38.460 0.097 0.000 0.982 35 Y HN 0.048 nan 8.280 nan 0.000 0.515 36 V N 0.297 120.297 119.914 0.143 0.000 2.287 36 V HA -0.315 3.804 4.120 -0.000 0.000 0.248 36 V C 1.707 177.835 176.094 0.057 0.000 1.053 36 V CA 2.126 64.466 62.300 0.066 0.000 1.027 36 V CB -0.552 31.266 31.823 -0.008 0.000 0.646 36 V HN 0.412 nan 8.190 nan 0.000 0.447 37 D N 0.164 120.579 120.400 0.024 0.000 2.104 37 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 37 D C 2.073 178.398 176.300 0.041 0.000 0.994 37 D CA 1.263 55.275 54.000 0.020 0.000 0.830 37 D CB -0.475 40.314 40.800 -0.018 0.000 0.959 37 D HN 0.390 nan 8.370 nan 0.000 0.452 38 N N 0.387 119.116 118.700 0.048 0.000 2.216 38 N HA -0.093 4.647 4.740 -0.000 0.000 0.183 38 N C 1.931 177.482 175.510 0.068 0.000 1.017 38 N CA 0.190 53.278 53.050 0.062 0.000 0.861 38 N CB -0.233 38.302 38.487 0.079 0.000 0.986 38 N HN 0.149 nan 8.380 nan 0.000 0.428 39 L N 1.735 122.993 121.223 0.058 0.000 2.046 39 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 39 L C 1.475 178.393 176.870 0.080 0.000 1.077 39 L CA 1.730 56.574 54.840 0.007 0.000 0.747 39 L CB -0.849 41.132 42.059 -0.131 0.000 0.896 39 L HN 0.114 nan 8.230 nan 0.000 0.432 40 N N -0.963 117.813 118.700 0.127 0.000 2.142 40 N HA -0.218 4.521 4.740 -0.000 0.000 0.186 40 N C 1.745 177.326 175.510 0.118 0.000 1.023 40 N CA 0.943 54.102 53.050 0.182 0.000 0.852 40 N CB -0.113 38.468 38.487 0.157 0.000 0.998 40 N HN 0.157 nan 8.380 nan 0.000 0.424 41 K N 1.524 121.973 120.400 0.082 0.000 2.063 41 K HA -0.031 4.289 4.320 -0.000 0.000 0.208 41 K C 1.402 178.042 176.600 0.067 0.000 1.048 41 K CA 1.243 57.567 56.287 0.063 0.000 0.928 41 K CB -0.255 32.273 32.500 0.048 0.000 0.713 41 K HN 0.185 nan 8.250 nan 0.000 0.442 42 L N -0.036 121.231 121.223 0.074 0.000 2.558 42 L HA 0.062 4.401 4.340 -0.000 0.000 0.225 42 L C 1.437 178.358 176.870 0.086 0.000 1.128 42 L CA 1.145 56.028 54.840 0.072 0.000 0.868 42 L CB -0.137 41.963 42.059 0.068 0.000 1.006 42 L HN 0.385 nan 8.230 nan 0.000 0.454 43 T N -6.951 107.671 114.554 0.114 0.000 2.954 43 T HA 0.031 4.381 4.350 -0.000 0.000 0.252 43 T C 1.603 176.380 174.700 0.130 0.000 0.983 43 T CA -0.355 61.831 62.100 0.143 0.000 0.941 43 T CB 0.180 69.191 68.868 0.238 0.000 1.141 43 T HN -0.054 nan 8.240 nan 0.000 0.500 44 Q N 1.673 121.542 119.800 0.114 0.000 2.437 44 Q HA 0.016 4.355 4.340 -0.000 0.000 0.210 44 Q C 1.348 177.379 176.000 0.051 0.000 0.972 44 Q CA 1.401 57.250 55.803 0.077 0.000 0.903 44 Q CB -0.370 28.408 28.738 0.065 0.000 0.967 44 Q HN 0.781 nan 8.270 nan 0.000 0.486 45 D N 0.191 120.622 120.400 0.052 0.000 2.340 45 D HA -0.048 4.592 4.640 -0.000 0.000 0.220 45 D C 0.327 176.650 176.300 0.038 0.000 1.039 45 D CA 0.394 54.417 54.000 0.038 0.000 0.866 45 D CB 0.510 41.331 40.800 0.035 0.000 0.913 45 D HN 0.173 nan 8.370 nan 0.000 0.523 46 T N -3.148 111.435 114.554 0.048 0.000 2.807 46 T HA 0.311 4.661 4.350 -0.000 0.000 0.277 46 T C 0.932 175.661 174.700 0.048 0.000 1.006 46 T CA -0.654 61.475 62.100 0.049 0.000 1.006 46 T CB 1.327 70.231 68.868 0.060 0.000 1.274 46 T HN -0.095 nan 8.240 nan 0.000 0.569 47 E N 0.493 120.721 120.200 0.046 0.000 2.268 47 E HA 0.080 4.430 4.350 -0.000 0.000 0.195 47 E C 1.667 178.302 176.600 0.060 0.000 0.995 47 E CA 0.791 57.217 56.400 0.043 0.000 0.836 47 E CB -0.654 29.068 29.700 0.037 0.000 0.763 47 E HN 0.573 nan 8.360 nan 0.000 0.491 48 L N 0.293 121.567 121.223 0.085 0.000 2.599 48 L HA 0.219 4.559 4.340 -0.000 0.000 0.230 48 L C 2.102 179.077 176.870 0.175 0.000 1.141 48 L CA 0.306 55.224 54.840 0.130 0.000 0.877 48 L CB -0.285 41.860 42.059 0.143 0.000 1.009 48 L HN 0.195 nan 8.230 nan 0.000 0.447 49 A N -0.342 122.543 122.820 0.107 0.000 1.969 49 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 49 A C 1.881 179.420 177.584 -0.075 0.000 1.169 49 A CA 1.448 53.507 52.037 0.036 0.000 0.635 49 A CB -0.228 18.779 19.000 0.011 0.000 0.810 49 A HN 0.287 nan 8.150 nan 0.000 0.445 50 D N -0.356 120.034 120.400 -0.017 0.000 2.328 50 D HA 0.058 4.698 4.640 -0.000 0.000 0.226 50 D C -0.068 176.227 176.300 -0.008 0.000 1.066 50 D CA 0.439 54.418 54.000 -0.035 0.000 0.861 50 D CB 0.187 40.982 40.800 -0.008 0.000 0.912 50 D HN 0.247 nan 8.370 nan 0.000 0.521 51 K N 0.482 120.912 120.400 0.050 0.000 2.208 51 K HA 0.254 4.574 4.320 -0.000 0.000 0.247 51 K C 0.250 176.970 176.600 0.199 0.000 0.953 51 K CA -0.546 55.809 56.287 0.114 0.000 0.837 51 K CB 2.091 34.675 32.500 0.139 0.000 1.131 51 K HN -0.079 nan 8.250 nan 0.000 0.431 52 S N 1.196 116.997 115.700 0.169 0.000 2.584 52 S HA 0.047 4.517 4.470 -0.000 0.000 0.270 52 S C 1.395 176.158 174.600 0.271 0.000 1.346 52 S CA -0.565 57.769 58.200 0.223 0.000 1.018 52 S CB 0.470 63.758 63.200 0.147 0.000 0.899 52 S HN 0.443 nan 8.310 nan 0.000 0.542 53 L N 1.553 122.964 121.223 0.313 0.000 2.013 53 L HA -0.088 4.252 4.340 -0.000 0.000 0.212 53 L C 2.578 179.468 176.870 0.034 0.000 1.073 53 L CA 1.973 56.917 54.840 0.172 0.000 0.753 53 L CB -1.816 40.408 42.059 0.276 0.000 0.890 53 L HN 0.860 nan 8.230 nan 0.000 0.432 54 E N -0.703 119.505 120.200 0.014 0.000 2.077 54 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 54 E C 1.921 178.465 176.600 -0.094 0.000 0.989 54 E CA 1.340 57.651 56.400 -0.149 0.000 0.800 54 E CB -0.143 29.483 29.700 -0.124 0.000 0.746 54 E HN 0.439 nan 8.360 nan 0.000 0.452 55 D N -0.427 119.969 120.400 -0.007 0.000 2.144 55 D HA -0.097 4.543 4.640 -0.000 0.000 0.200 55 D C 1.969 178.286 176.300 0.030 0.000 0.978 55 D CA 0.647 54.654 54.000 0.012 0.000 0.833 55 D CB -0.157 40.668 40.800 0.042 0.000 0.961 55 D HN 0.021 nan 8.370 nan 0.000 0.470 56 V N 1.270 121.215 119.914 0.052 0.000 2.287 56 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 56 V C 2.523 178.651 176.094 0.056 0.000 1.053 56 V CA 1.195 63.530 62.300 0.059 0.000 1.027 56 V CB -0.384 31.467 31.823 0.046 0.000 0.646 56 V HN 0.176 nan 8.190 nan 0.000 0.447 57 I N -0.478 120.091 120.570 -0.002 0.000 2.127 57 I HA -0.281 3.889 4.170 -0.000 0.000 0.241 57 I C 2.757 178.953 176.117 0.131 0.000 1.075 57 I CA 1.830 63.155 61.300 0.042 0.000 1.334 57 I CB -0.470 37.423 38.000 -0.178 0.000 1.040 57 I HN 0.191 nan 8.210 nan 0.000 0.405 58 R N -0.187 120.314 120.500 0.001 0.000 2.115 58 R HA -0.091 4.249 4.340 -0.000 0.000 0.230 58 R C 2.330 178.658 176.300 0.046 0.000 1.111 58 R CA 1.675 57.769 56.100 -0.010 0.000 0.976 58 R CB -0.508 29.747 30.300 -0.075 0.000 0.870 58 R HN 0.350 nan 8.270 nan 0.000 0.445 59 T N 0.074 114.658 114.554 0.050 0.000 2.777 59 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 59 T C 1.889 176.625 174.700 0.059 0.000 1.040 59 T CA 1.932 64.060 62.100 0.048 0.000 1.141 59 T CB -0.126 68.771 68.868 0.048 0.000 0.868 59 T HN 0.488 nan 8.240 nan 0.000 0.444 60 T N -1.281 113.340 114.554 0.111 0.000 3.065 60 T HA 0.132 4.482 4.350 -0.000 0.000 0.252 60 T C 0.609 175.328 174.700 0.031 0.000 1.099 60 T CA -0.399 61.765 62.100 0.107 0.000 1.063 60 T CB -0.549 68.430 68.868 0.183 0.000 0.948 60 T HN 0.334 nan 8.240 nan 0.000 0.506 61 Y N 2.712 122.926 120.300 -0.143 0.000 2.620 61 Y HA 0.376 4.926 4.550 -0.000 0.000 0.330 61 Y C 1.432 177.116 175.900 -0.359 0.000 1.186 61 Y CA 0.464 58.252 58.100 -0.520 0.000 1.467 61 Y CB -0.159 38.041 38.460 -0.434 0.000 1.262 61 Y HN 0.413 nan 8.280 nan 0.000 0.550 62 G N 4.005 112.135 108.800 -1.115 0.000 2.184 62 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.264 62 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.264 62 G C -0.247 174.413 174.900 -0.401 0.000 0.975 62 G CA 0.225 44.826 45.100 -0.831 0.000 0.642 62 G HN 0.803 nan 8.290 nan 0.000 0.536 63 D N 0.627 120.853 120.400 -0.289 0.000 2.428 63 D HA 0.668 5.307 4.640 -0.000 0.000 0.221 63 D C 1.468 177.701 176.300 -0.111 0.000 1.123 63 D CA 0.345 54.255 54.000 -0.150 0.000 0.869 63 D CB 0.693 41.442 40.800 -0.085 0.000 1.032 63 D HN 0.376 nan 8.370 nan 0.000 0.506 64 A N 3.514 126.275 122.820 -0.099 0.000 2.131 64 A HA -0.050 4.270 4.320 -0.000 0.000 0.220 64 A C 1.825 179.393 177.584 -0.027 0.000 1.158 64 A CA 1.670 53.669 52.037 -0.064 0.000 0.665 64 A CB -0.142 18.825 19.000 -0.056 0.000 0.795 64 A HN 0.579 nan 8.150 nan 0.000 0.460 65 A N -1.360 121.448 122.820 -0.020 0.000 2.275 65 A HA 0.207 4.527 4.320 -0.000 0.000 0.212 65 A C 1.244 178.840 177.584 0.020 0.000 1.201 65 A CA 0.337 52.375 52.037 0.002 0.000 0.843 65 A CB 0.094 19.094 19.000 0.001 0.000 0.873 65 A HN 0.328 nan 8.150 nan 0.000 0.492 66 K N -0.012 120.402 120.400 0.024 0.000 2.826 66 K HA 0.264 4.583 4.320 -0.000 0.000 0.206 66 K C 0.412 177.073 176.600 0.102 0.000 1.116 66 K CA 0.003 56.325 56.287 0.058 0.000 1.045 66 K CB 0.934 33.468 32.500 0.057 0.000 0.758 66 K HN 0.171 nan 8.250 nan 0.000 0.465 67 V N 0.234 120.204 119.914 0.093 0.000 2.427 67 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 67 V C 2.318 178.528 176.094 0.194 0.000 1.051 67 V CA 2.428 64.817 62.300 0.149 0.000 1.048 67 V CB -0.486 31.400 31.823 0.105 0.000 0.666 67 V HN 0.560 nan 8.190 nan 0.000 0.456 68 G N 0.014 108.897 108.800 0.139 0.000 2.421 68 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 68 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 68 G C 1.587 176.558 174.900 0.117 0.000 1.171 68 G CA 1.007 46.184 45.100 0.128 0.000 0.775 68 G HN 0.478 nan 8.290 nan 0.000 0.543 69 I N -0.360 120.277 120.570 0.111 0.000 2.226 69 I HA -0.096 4.074 4.170 -0.000 0.000 0.245 69 I C 2.419 178.584 176.117 0.080 0.000 1.100 69 I CA 0.956 62.306 61.300 0.082 0.000 1.374 69 I CB -0.251 37.800 38.000 0.086 0.000 1.057 69 I HN 0.198 nan 8.210 nan 0.000 0.413 70 F N 2.344 122.310 119.950 0.026 0.000 2.075 70 F HA -0.258 4.268 4.527 -0.000 0.000 0.297 70 F C 2.343 178.160 175.800 0.028 0.000 1.113 70 F CA 1.831 59.846 58.000 0.026 0.000 1.218 70 F CB -0.506 38.525 39.000 0.051 0.000 0.984 70 F HN 0.047 nan 8.300 nan 0.000 0.472 71 N N 0.878 119.578 118.700 -0.000 0.000 2.104 71 N HA -0.203 4.537 4.740 -0.000 0.000 0.190 71 N C 1.456 176.855 175.510 -0.185 0.000 1.024 71 N CA 1.883 54.882 53.050 -0.084 0.000 0.853 71 N CB -0.864 37.722 38.487 0.164 0.000 1.008 71 N HN 0.471 nan 8.380 nan 0.000 0.424 72 N N 0.487 119.145 118.700 -0.069 0.000 2.142 72 N HA -0.014 4.726 4.740 -0.000 0.000 0.186 72 N C 1.746 177.164 175.510 -0.152 0.000 1.023 72 N CA 1.281 54.306 53.050 -0.040 0.000 0.852 72 N CB -0.136 38.396 38.487 0.075 0.000 0.998 72 N HN 0.213 nan 8.380 nan 0.000 0.424 73 A N 0.982 123.678 122.820 -0.206 0.000 1.877 73 A HA 0.016 4.336 4.320 -0.000 0.000 0.216 73 A C 2.295 179.734 177.584 -0.241 0.000 1.186 73 A CA 1.706 53.599 52.037 -0.240 0.000 0.620 73 A CB -1.049 17.812 19.000 -0.232 0.000 0.822 73 A HN 0.327 nan 8.150 nan 0.000 0.443 74 A N -1.151 121.405 122.820 -0.440 0.000 1.902 74 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 74 A C 2.130 179.543 177.584 -0.285 0.000 1.181 74 A CA 1.694 53.453 52.037 -0.464 0.000 0.623 74 A CB -0.486 17.958 19.000 -0.927 0.000 0.818 74 A HN 0.508 nan 8.150 nan 0.000 0.443 75 Q N -0.365 119.221 119.800 -0.357 0.000 2.167 75 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 75 Q C 2.331 178.272 176.000 -0.099 0.000 0.970 75 Q CA 1.425 56.990 55.803 -0.396 0.000 0.855 75 Q CB -0.598 27.475 28.738 -1.108 0.000 0.911 75 Q HN 0.511 nan 8.270 nan 0.000 0.438 76 V N -0.348 119.557 119.914 -0.014 0.000 2.295 76 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 76 V C 1.868 178.052 176.094 0.149 0.000 1.049 76 V CA 1.861 64.282 62.300 0.201 0.000 1.024 76 V CB -0.676 31.240 31.823 0.155 0.000 0.648 76 V HN 0.443 nan 8.190 nan 0.000 0.447 77 W N 1.483 122.740 121.300 -0.071 0.000 2.355 77 W HA -0.160 4.500 4.660 -0.000 0.000 0.309 77 W C 2.388 178.845 176.519 -0.102 0.000 1.206 77 W CA 1.806 59.118 57.345 -0.056 0.000 1.284 77 W CB -0.280 29.105 29.460 -0.125 0.000 1.145 77 W HN 0.245 nan 8.180 nan 0.000 0.502 78 N N -0.596 118.061 118.700 -0.072 0.000 2.104 78 N HA -0.200 4.539 4.740 -0.000 0.000 0.190 78 N C 1.084 176.256 175.510 -0.563 0.000 1.024 78 N CA 1.936 54.681 53.050 -0.508 0.000 0.853 78 N CB -1.028 36.735 38.487 -1.207 0.000 1.008 78 N HN 0.402 nan 8.380 nan 0.000 0.424 79 H N -1.173 117.659 119.070 -0.398 0.000 2.539 79 H HA 0.201 4.757 4.556 -0.000 0.000 0.267 79 H C 1.332 176.170 175.328 -0.816 0.000 0.982 79 H CA 0.616 56.287 56.048 -0.628 0.000 1.146 79 H CB 0.426 29.738 29.762 -0.751 0.000 1.382 79 H HN 0.113 nan 8.280 nan 0.000 0.577 80 T N -0.424 113.959 114.554 -0.284 0.000 2.939 80 T HA -0.084 4.266 4.350 -0.000 0.000 0.254 80 T C 1.567 176.154 174.700 -0.189 0.000 1.041 80 T CA 0.496 62.576 62.100 -0.034 0.000 1.142 80 T CB -0.201 68.684 68.868 0.029 0.000 0.874 80 T HN 0.252 nan 8.240 nan 0.000 0.452 81 F N 1.234 120.888 119.950 -0.493 0.000 2.134 81 F HA -0.018 4.508 4.527 -0.000 0.000 0.299 81 F C 1.824 177.549 175.800 -0.124 0.000 1.097 81 F CA 0.866 58.653 58.000 -0.355 0.000 1.264 81 F CB -0.323 38.292 39.000 -0.642 0.000 1.001 81 F HN 0.119 nan 8.300 nan 0.000 0.479 82 F N -0.234 119.572 119.950 -0.241 0.000 2.102 82 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 82 F C 1.788 177.472 175.800 -0.193 0.000 1.105 82 F CA 1.663 59.531 58.000 -0.221 0.000 1.239 82 F CB -1.156 37.678 39.000 -0.276 0.000 0.991 82 F HN 0.040 nan 8.300 nan 0.000 0.474 83 W N 0.467 121.684 121.300 -0.138 0.000 2.363 83 W HA -0.170 4.490 4.660 -0.001 0.000 0.296 83 W C 2.237 178.578 176.519 -0.297 0.000 1.212 83 W CA 1.076 58.278 57.345 -0.238 0.000 1.260 83 W CB -1.100 28.230 29.460 -0.217 0.000 1.131 83 W HN 0.018 nan 8.180 nan 0.000 0.530 84 N N -0.081 118.399 118.700 -0.366 0.000 2.309 84 N HA -0.122 4.617 4.740 -0.000 0.000 0.182 84 N C 1.487 176.413 175.510 -0.974 0.000 1.018 84 N CA 1.319 53.814 53.050 -0.926 0.000 0.876 84 N CB -0.263 37.194 38.487 -1.716 0.000 0.972 84 N HN -0.064 nan 8.380 nan 0.000 0.434 85 S N 0.198 115.565 115.700 -0.555 0.000 2.607 85 S HA 0.111 4.581 4.470 -0.000 0.000 0.224 85 S C 0.391 174.895 174.600 -0.160 0.000 0.969 85 S CA 0.472 58.593 58.200 -0.132 0.000 0.927 85 S CB 0.017 63.313 63.200 0.161 0.000 0.772 85 S HN 0.184 nan 8.310 nan 0.000 0.533 86 L N 1.582 122.694 121.223 -0.186 0.000 2.319 86 L HA 0.637 4.977 4.340 -0.000 0.000 0.267 86 L C -0.309 176.420 176.870 -0.236 0.000 1.011 86 L CA -0.860 53.845 54.840 -0.224 0.000 0.818 86 L CB 1.713 43.683 42.059 -0.148 0.000 1.316 86 L HN 0.036 nan 8.230 nan 0.000 0.432 87 K N 0.210 120.363 120.400 -0.412 0.000 2.568 87 K HA 0.560 4.880 4.320 -0.000 0.000 0.273 87 K C -3.116 173.117 176.600 -0.612 0.000 0.951 87 K CA -1.900 54.103 56.287 -0.473 0.000 0.854 87 K CB 1.758 34.088 32.500 -0.284 0.000 1.424 87 K HN 0.066 nan 8.250 nan 0.000 0.427 88 P HA 0.059 nan 4.420 nan 0.000 0.267 88 P C 0.328 177.067 177.300 -0.936 0.000 1.205 88 P CA 1.080 63.702 63.100 -0.797 0.000 0.765 88 P CB 0.502 31.936 31.700 -0.443 0.000 0.828 89 G N 2.302 110.145 108.800 -1.595 0.000 2.295 89 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.287 89 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.287 89 G C 0.644 175.297 174.900 -0.411 0.000 1.055 89 G CA -0.070 44.553 45.100 -0.796 0.000 0.922 89 G HN 0.840 nan 8.290 nan 0.000 0.503 90 G N -0.940 107.605 108.800 -0.425 0.000 2.504 90 G HA2 0.848 4.808 3.960 -0.000 0.000 0.257 90 G HA3 0.848 4.808 3.960 -0.000 0.000 0.257 90 G C 1.153 175.936 174.900 -0.194 0.000 1.451 90 G CA 1.016 45.930 45.100 -0.310 0.000 1.059 90 G HN 2.092 nan 8.290 nan 0.000 0.550 91 G N -2.352 106.330 108.800 -0.198 0.000 2.615 91 G HA2 0.484 4.444 3.960 -0.000 0.000 0.218 91 G HA3 0.484 4.444 3.960 -0.000 0.000 0.218 91 G C 0.881 175.860 174.900 0.130 0.000 1.339 91 G CA 0.537 45.616 45.100 -0.035 0.000 0.884 91 G HN 2.850 nan 8.290 nan 0.000 0.559 92 G N -2.666 106.225 108.800 0.152 0.000 2.741 92 G HA2 0.393 4.353 3.960 -0.000 0.000 0.222 92 G HA3 0.393 4.353 3.960 -0.000 0.000 0.222 92 G C 0.620 175.565 174.900 0.074 0.000 1.364 92 G CA 1.332 46.496 45.100 0.108 0.000 0.866 92 G HN 2.541 nan 8.290 nan 0.000 0.555 93 V N -1.899 117.889 119.914 -0.210 0.000 2.713 93 V HA 0.882 5.002 4.120 -0.000 0.000 0.307 93 V C -1.676 173.831 176.094 -0.979 0.000 1.052 93 V CA -1.338 60.517 62.300 -0.740 0.000 0.967 93 V CB 1.677 33.177 31.823 -0.538 0.000 1.019 93 V HN 0.983 nan 8.190 nan 0.000 0.459 94 P HA 0.368 nan 4.420 nan 0.000 0.274 94 P C -0.249 176.648 177.300 -0.673 0.000 1.231 94 P CA 0.196 62.480 63.100 -1.359 0.000 0.790 94 P CB 1.013 31.682 31.700 -1.718 0.000 0.951 95 T N -2.734 111.567 114.554 -0.422 0.000 2.883 95 T HA 0.697 5.047 4.350 -0.000 0.000 0.284 95 T C 0.509 175.098 174.700 -0.185 0.000 1.041 95 T CA 0.013 61.962 62.100 -0.252 0.000 1.007 95 T CB 1.154 69.920 68.868 -0.170 0.000 1.220 95 T HN 0.767 nan 8.240 nan 0.000 0.552 96 G N 1.024 109.748 108.800 -0.126 0.000 2.539 96 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.256 96 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.256 96 G C 0.430 175.280 174.900 -0.083 0.000 1.233 96 G CA 0.882 45.931 45.100 -0.086 0.000 0.936 96 G HN 1.024 nan 8.290 nan 0.000 0.571 97 D N -0.623 119.741 120.400 -0.059 0.000 2.117 97 D HA -0.001 4.639 4.640 -0.000 0.000 0.197 97 D C 2.690 178.956 176.300 -0.057 0.000 0.987 97 D CA 2.038 56.011 54.000 -0.045 0.000 0.829 97 D CB -0.203 40.582 40.800 -0.025 0.000 0.961 97 D HN 0.444 nan 8.370 nan 0.000 0.460 98 V N 0.914 120.783 119.914 -0.075 0.000 2.252 98 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 98 V C 2.605 178.601 176.094 -0.163 0.000 1.056 98 V CA 2.049 64.288 62.300 -0.101 0.000 1.022 98 V CB -1.095 30.654 31.823 -0.123 0.000 0.641 98 V HN 0.338 nan 8.190 nan 0.000 0.445 99 A N -0.283 122.403 122.820 -0.224 0.000 1.933 99 A HA -0.086 4.233 4.320 -0.000 0.000 0.218 99 A C 2.400 179.917 177.584 -0.112 0.000 1.175 99 A CA 2.115 54.012 52.037 -0.234 0.000 0.628 99 A CB -0.733 18.110 19.000 -0.262 0.000 0.814 99 A HN 0.598 nan 8.150 nan 0.000 0.444 100 A N -0.194 122.578 122.820 -0.080 0.000 1.873 100 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 100 A C 2.251 179.826 177.584 -0.014 0.000 1.186 100 A CA 1.362 53.376 52.037 -0.040 0.000 0.616 100 A CB -0.438 18.541 19.000 -0.036 0.000 0.823 100 A HN 0.515 nan 8.150 nan 0.000 0.442 101 R N -0.681 119.811 120.500 -0.014 0.000 2.115 101 R HA 0.041 4.381 4.340 -0.000 0.000 0.230 101 R C 1.947 178.282 176.300 0.058 0.000 1.111 101 R CA 1.190 57.296 56.100 0.010 0.000 0.976 101 R CB -0.438 29.870 30.300 0.012 0.000 0.870 101 R HN 0.561 nan 8.270 nan 0.000 0.445 102 I N 1.465 122.086 120.570 0.085 0.000 2.202 102 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 102 I C 1.669 177.954 176.117 0.281 0.000 1.091 102 I CA 1.143 62.601 61.300 0.264 0.000 1.368 102 I CB -0.316 37.712 38.000 0.045 0.000 1.058 102 I HN 0.148 nan 8.210 nan 0.000 0.410 103 N N 0.686 119.464 118.700 0.130 0.000 2.149 103 N HA -0.172 4.567 4.740 -0.000 0.000 0.188 103 N C 2.022 177.582 175.510 0.083 0.000 1.019 103 N CA 1.904 55.021 53.050 0.113 0.000 0.857 103 N CB -0.485 38.034 38.487 0.054 0.000 0.997 103 N HN 0.419 nan 8.380 nan 0.000 0.426 104 S N -0.064 115.661 115.700 0.041 0.000 2.395 104 S HA 0.144 4.614 4.470 -0.000 0.000 0.225 104 S C 2.027 176.601 174.600 -0.044 0.000 1.027 104 S CA 0.785 58.986 58.200 0.002 0.000 0.965 104 S CB -0.148 63.045 63.200 -0.011 0.000 0.812 104 S HN 0.311 nan 8.310 nan 0.000 0.482 105 A N 0.359 123.114 122.820 -0.109 0.000 1.935 105 A HA 0.403 4.723 4.320 -0.000 0.000 0.214 105 A C 1.544 178.873 177.584 -0.426 0.000 1.178 105 A CA 0.652 52.479 52.037 -0.351 0.000 0.640 105 A CB -0.517 18.108 19.000 -0.624 0.000 0.825 105 A HN 0.565 nan 8.150 nan 0.000 0.447 106 F N -1.931 118.077 119.950 0.096 0.000 2.724 106 F HA 0.399 4.925 4.527 -0.001 0.000 0.306 106 F C 1.936 177.788 175.800 0.087 0.000 1.100 106 F CA 0.471 58.541 58.000 0.117 0.000 1.255 106 F CB 0.570 39.688 39.000 0.196 0.000 1.072 106 F HN 0.371 nan 8.300 nan 0.000 0.589 107 G N 0.408 109.332 108.800 0.205 0.000 2.358 107 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.224 107 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.224 107 G C 0.309 175.292 174.900 0.138 0.000 1.073 107 G CA 0.191 45.373 45.100 0.137 0.000 0.635 107 G HN 0.781 nan 8.290 nan 0.000 0.509 108 S N -2.013 113.800 115.700 0.189 0.000 2.615 108 S HA 0.539 5.009 4.470 -0.000 0.000 0.268 108 S C 0.106 174.832 174.600 0.210 0.000 1.146 108 S CA 0.358 58.654 58.200 0.161 0.000 0.818 108 S CB 1.002 64.271 63.200 0.114 0.000 1.111 108 S HN 1.291 nan 8.310 nan 0.000 0.465 109 Y N 1.447 121.781 120.300 0.056 0.000 2.145 109 Y HA -0.063 4.487 4.550 -0.000 0.000 0.286 109 Y C 1.668 177.647 175.900 0.131 0.000 1.145 109 Y CA 2.405 60.538 58.100 0.056 0.000 1.148 109 Y CB -0.687 37.747 38.460 -0.043 0.000 0.981 109 Y HN 0.784 nan 8.280 nan 0.000 0.507 110 D N 0.162 120.511 120.400 -0.085 0.000 2.149 110 D HA -0.182 4.458 4.640 -0.000 0.000 0.198 110 D C 2.020 178.247 176.300 -0.122 0.000 0.990 110 D CA 1.828 55.734 54.000 -0.156 0.000 0.839 110 D CB -0.205 40.575 40.800 -0.033 0.000 0.948 110 D HN 0.576 nan 8.370 nan 0.000 0.460 111 E N -0.608 119.585 120.200 -0.013 0.000 2.106 111 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 111 E C 1.868 178.451 176.600 -0.028 0.000 0.984 111 E CA 0.292 56.709 56.400 0.029 0.000 0.806 111 E CB -0.191 29.585 29.700 0.128 0.000 0.750 111 E HN 0.283 nan 8.360 nan 0.000 0.458 112 F N 2.353 122.157 119.950 -0.243 0.000 2.095 112 F HA -0.231 4.295 4.527 -0.000 0.000 0.298 112 F C 1.855 177.435 175.800 -0.367 0.000 1.104 112 F CA 1.613 59.238 58.000 -0.624 0.000 1.232 112 F CB -0.021 38.562 39.000 -0.697 0.000 0.987 112 F HN -0.220 nan 8.300 nan 0.000 0.475 113 K N 0.269 120.306 120.400 -0.605 0.000 2.103 113 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 113 K C 2.320 178.690 176.600 -0.383 0.000 1.048 113 K CA 1.215 57.139 56.287 -0.606 0.000 0.930 113 K CB -0.558 31.683 32.500 -0.432 0.000 0.716 113 K HN 0.426 nan 8.250 nan 0.000 0.444 114 A N 1.267 123.926 122.820 -0.268 0.000 1.898 114 A HA -0.189 4.130 4.320 -0.000 0.000 0.216 114 A C 2.049 179.544 177.584 -0.149 0.000 1.181 114 A CA 1.171 53.115 52.037 -0.155 0.000 0.620 114 A CB -0.358 18.589 19.000 -0.089 0.000 0.819 114 A HN 0.277 nan 8.150 nan 0.000 0.442 115 Q N -1.835 117.865 119.800 -0.168 0.000 2.050 115 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 115 Q C 1.937 177.853 176.000 -0.139 0.000 0.980 115 Q CA 1.611 57.356 55.803 -0.097 0.000 0.840 115 Q CB -0.282 28.461 28.738 0.008 0.000 0.898 115 Q HN 0.718 nan 8.270 nan 0.000 0.424 116 F N 1.764 121.418 119.950 -0.493 0.000 2.095 116 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 116 F C 2.360 177.993 175.800 -0.278 0.000 1.104 116 F CA 1.737 59.472 58.000 -0.441 0.000 1.232 116 F CB -0.049 38.460 39.000 -0.818 0.000 0.987 116 F HN -0.123 nan 8.300 nan 0.000 0.475 117 K N 0.364 120.677 120.400 -0.145 0.000 2.026 117 K HA -0.268 4.052 4.320 -0.000 0.000 0.208 117 K C 2.229 178.714 176.600 -0.191 0.000 1.048 117 K CA 1.658 57.845 56.287 -0.168 0.000 0.929 117 K CB -0.613 31.828 32.500 -0.098 0.000 0.713 117 K HN 0.375 nan 8.250 nan 0.000 0.439 118 N N 0.320 118.932 118.700 -0.146 0.000 2.104 118 N HA -0.197 4.543 4.740 -0.000 0.000 0.190 118 N C 1.693 177.126 175.510 -0.127 0.000 1.024 118 N CA 1.421 54.405 53.050 -0.110 0.000 0.853 118 N CB -0.087 38.358 38.487 -0.069 0.000 1.008 118 N HN 0.305 nan 8.380 nan 0.000 0.424 119 A N 1.047 123.768 122.820 -0.165 0.000 1.858 119 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 119 A C 2.453 179.907 177.584 -0.217 0.000 1.190 119 A CA 2.029 53.970 52.037 -0.160 0.000 0.617 119 A CB -1.119 17.780 19.000 -0.169 0.000 0.827 119 A HN 0.477 nan 8.150 nan 0.000 0.443 120 A N -0.331 122.267 122.820 -0.370 0.000 1.902 120 A HA 0.156 4.476 4.320 -0.000 0.000 0.217 120 A C 2.467 179.914 177.584 -0.229 0.000 1.181 120 A CA 2.160 53.974 52.037 -0.372 0.000 0.623 120 A CB -0.947 17.724 19.000 -0.548 0.000 0.818 120 A HN 1.103 nan 8.150 nan 0.000 0.443 121 A N -0.649 122.059 122.820 -0.187 0.000 2.014 121 A HA 0.002 4.322 4.320 -0.000 0.000 0.218 121 A C 2.205 179.749 177.584 -0.067 0.000 1.163 121 A CA 2.142 54.104 52.037 -0.125 0.000 0.652 121 A CB -0.847 18.088 19.000 -0.107 0.000 0.808 121 A HN 0.772 nan 8.150 nan 0.000 0.449 122 T N -3.510 111.008 114.554 -0.060 0.000 3.069 122 T HA 0.207 4.557 4.350 -0.000 0.000 0.252 122 T C 0.673 175.387 174.700 0.024 0.000 1.053 122 T CA 0.222 62.317 62.100 -0.008 0.000 0.964 122 T CB -0.128 68.730 68.868 -0.017 0.000 1.005 122 T HN 0.227 nan 8.240 nan 0.000 0.532 123 Q N 1.884 121.678 119.800 -0.009 0.000 2.276 123 Q HA 0.298 4.637 4.340 -0.000 0.000 0.267 123 Q C -0.967 175.055 176.000 0.037 0.000 1.135 123 Q CA -0.719 55.091 55.803 0.013 0.000 0.910 123 Q CB -0.583 28.136 28.738 -0.033 0.000 1.271 123 Q HN 0.498 nan 8.270 nan 0.000 0.417 124 F N 5.060 124.969 119.950 -0.069 0.000 2.424 124 F HA 0.549 5.076 4.527 -0.000 0.000 0.356 124 F C 1.016 176.753 175.800 -0.105 0.000 1.110 124 F CA 1.240 59.195 58.000 -0.075 0.000 1.161 124 F CB 0.200 39.168 39.000 -0.054 0.000 1.115 124 F HN 0.767 nan 8.300 nan 0.000 0.507 125 G N 3.467 111.843 108.800 -0.707 0.000 2.466 125 G HA2 -0.132 3.827 3.960 -0.000 0.000 0.218 125 G HA3 -0.132 3.827 3.960 -0.000 0.000 0.218 125 G C -0.901 173.691 174.900 -0.513 0.000 1.237 125 G CA -0.427 44.304 45.100 -0.615 0.000 0.954 125 G HN 0.824 nan 8.290 nan 0.000 0.580 126 S N 0.424 115.740 115.700 -0.641 0.000 2.578 126 S HA 0.866 5.335 4.470 -0.000 0.000 0.283 126 S C 0.692 174.873 174.600 -0.697 0.000 1.195 126 S CA 0.899 58.482 58.200 -1.028 0.000 1.050 126 S CB 1.216 63.251 63.200 -1.942 0.000 1.012 126 S HN 2.289 nan 8.310 nan 0.000 0.511 127 G N 0.699 109.145 108.800 -0.590 0.000 2.367 127 G HA2 0.408 4.368 3.960 -0.000 0.000 0.272 127 G HA3 0.408 4.368 3.960 -0.000 0.000 0.272 127 G C -2.625 172.093 174.900 -0.303 0.000 1.271 127 G CA -0.860 44.188 45.100 -0.087 0.000 0.893 127 G HN 0.562 nan 8.290 nan 0.000 0.485 128 W N -0.255 121.057 121.300 0.019 0.000 3.107 128 W HA 0.792 5.452 4.660 -0.000 0.000 0.331 128 W C 0.112 176.417 176.519 -0.357 0.000 1.204 128 W CA -0.172 57.024 57.345 -0.249 0.000 1.184 128 W CB 2.280 31.567 29.460 -0.288 0.000 1.421 128 W HN 0.988 nan 8.180 nan 0.000 0.544 129 A N 1.219 123.784 122.820 -0.425 0.000 2.337 129 A HA 0.966 5.285 4.320 -0.000 0.000 0.331 129 A C -2.031 175.235 177.584 -0.530 0.000 1.137 129 A CA -0.619 51.146 52.037 -0.454 0.000 0.807 129 A CB 0.827 19.422 19.000 -0.674 0.000 1.250 129 A HN 0.653 nan 8.150 nan 0.000 0.468 130 W N 0.205 121.638 121.300 0.221 0.000 3.032 130 W HA 0.572 5.232 4.660 -0.001 0.000 0.335 130 W C -0.940 175.933 176.519 0.590 0.000 1.154 130 W CA -0.528 57.086 57.345 0.448 0.000 1.204 130 W CB 1.811 31.444 29.460 0.289 0.000 1.416 130 W HN 0.553 nan 8.180 nan 0.000 0.521 131 L N 4.373 126.114 121.223 0.862 0.000 2.282 131 L HA 0.822 5.161 4.340 -0.000 0.000 0.288 131 L C -0.420 176.773 176.870 0.538 0.000 1.033 131 L CA -0.829 54.423 54.840 0.686 0.000 0.807 131 L CB 0.780 43.179 42.059 0.567 0.000 1.209 131 L HN 0.347 nan 8.230 nan 0.000 0.423 132 V N 3.248 123.411 119.914 0.415 0.000 3.040 132 V HA 0.653 4.773 4.120 -0.000 0.000 0.312 132 V C -1.286 174.927 176.094 0.198 0.000 1.115 132 V CA -1.049 61.408 62.300 0.262 0.000 0.998 132 V CB 1.924 33.843 31.823 0.161 0.000 1.042 132 V HN 0.774 nan 8.190 nan 0.000 0.433 133 L N 2.489 123.789 121.223 0.128 0.000 2.272 133 L HA 0.741 5.081 4.340 -0.000 0.000 0.289 133 L C -0.259 176.639 176.870 0.046 0.000 1.032 133 L CA 0.239 55.129 54.840 0.083 0.000 0.810 133 L CB 0.883 42.983 42.059 0.067 0.000 1.205 133 L HN 1.064 nan 8.230 nan 0.000 0.422 134 E N 4.945 125.166 120.200 0.036 0.000 2.260 134 E HA 0.581 4.931 4.350 -0.000 0.000 0.266 134 E C -0.154 176.450 176.600 0.006 0.000 0.887 134 E CA -0.185 56.224 56.400 0.015 0.000 0.777 134 E CB 1.454 31.163 29.700 0.015 0.000 1.205 134 E HN 1.005 nan 8.360 nan 0.000 0.414 135 A N 3.374 126.194 122.820 0.000 0.000 2.791 135 A HA -0.160 4.160 4.320 -0.000 0.000 0.292 135 A C 1.222 178.804 177.584 -0.003 0.000 1.487 135 A CA 1.515 53.550 52.037 -0.003 0.000 0.760 135 A CB -2.419 16.578 19.000 -0.005 0.000 1.031 135 A HN 1.840 nan 8.150 nan 0.000 0.503 136 G N -2.347 106.454 108.800 0.001 0.000 2.184 136 G HA2 0.036 3.995 3.960 -0.000 0.000 0.264 136 G HA3 0.036 3.995 3.960 -0.000 0.000 0.264 136 G C 1.006 175.905 174.900 -0.002 0.000 0.975 136 G CA 1.666 46.767 45.100 0.001 0.000 0.642 136 G HN 2.946 nan 8.290 nan 0.000 0.536 137 T N -1.312 113.239 114.554 -0.005 0.000 2.912 137 T HA 0.743 5.093 4.350 -0.000 0.000 0.288 137 T C 0.211 174.911 174.700 0.000 0.000 1.030 137 T CA -1.010 61.078 62.100 -0.020 0.000 1.020 137 T CB 2.203 71.042 68.868 -0.048 0.000 1.056 137 T HN 0.507 nan 8.240 nan 0.000 0.480 138 L N 2.103 123.321 121.223 -0.009 0.000 2.371 138 L HA 0.548 4.888 4.340 -0.000 0.000 0.272 138 L C 0.588 177.475 176.870 0.029 0.000 1.124 138 L CA -0.534 54.352 54.840 0.076 0.000 0.816 138 L CB 0.750 42.918 42.059 0.183 0.000 1.129 138 L HN 0.656 nan 8.230 nan 0.000 0.448 139 K N 1.647 122.189 120.400 0.236 0.000 2.508 139 K HA 0.536 4.856 4.320 -0.000 0.000 0.260 139 K C -1.473 175.447 176.600 0.534 0.000 0.949 139 K CA -0.810 55.654 56.287 0.295 0.000 0.834 139 K CB 2.978 35.576 32.500 0.163 0.000 1.365 139 K HN 0.185 nan 8.250 nan 0.000 0.437 140 V N 2.044 122.310 119.914 0.586 0.000 2.481 140 V HA 0.389 4.509 4.120 -0.000 0.000 0.286 140 V C 0.143 176.433 176.094 0.327 0.000 1.042 140 V CA -0.159 62.444 62.300 0.505 0.000 0.928 140 V CB 1.451 33.533 31.823 0.431 0.000 0.986 140 V HN 1.018 nan 8.190 nan 0.000 0.462 141 T N 2.353 117.110 114.554 0.338 0.000 2.865 141 T HA 0.769 5.119 4.350 -0.000 0.000 0.294 141 T C -1.010 173.871 174.700 0.303 0.000 1.119 141 T CA -1.075 61.179 62.100 0.258 0.000 1.007 141 T CB 2.324 71.315 68.868 0.204 0.000 1.225 141 T HN 0.689 nan 8.240 nan 0.000 0.515 142 K N 0.030 120.570 120.400 0.232 0.000 2.426 142 K HA 0.774 5.094 4.320 -0.000 0.000 0.251 142 K C -0.921 175.849 176.600 0.283 0.000 0.941 142 K CA -0.865 55.567 56.287 0.241 0.000 0.808 142 K CB 2.106 34.654 32.500 0.081 0.000 1.265 142 K HN 0.877 nan 8.250 nan 0.000 0.432 143 T N -1.838 112.963 114.554 0.412 0.000 2.906 143 T HA 0.716 5.066 4.350 -0.000 0.000 0.295 143 T C -0.539 174.380 174.700 0.365 0.000 1.061 143 T CA -1.085 61.250 62.100 0.391 0.000 1.000 143 T CB 1.723 70.901 68.868 0.516 0.000 1.103 143 T HN 0.731 nan 8.240 nan 0.000 0.486 144 A N 2.048 125.046 122.820 0.296 0.000 2.309 144 A HA 0.713 5.032 4.320 -0.000 0.000 0.298 144 A C 0.762 178.545 177.584 0.332 0.000 1.165 144 A CA -0.172 52.002 52.037 0.227 0.000 0.821 144 A CB -0.868 18.226 19.000 0.157 0.000 1.102 144 A HN 1.178 nan 8.150 nan 0.000 0.500 145 N N 0.135 118.994 118.700 0.266 0.000 1.742 145 N HA -0.358 4.382 4.740 -0.000 0.000 0.162 145 N C 1.124 177.135 175.510 0.835 0.000 0.678 145 N CA 1.734 55.043 53.050 0.431 0.000 1.210 145 N CB -1.118 37.552 38.487 0.304 0.000 1.358 145 N HN 1.070 nan 8.380 nan 0.000 0.440 146 A N 1.045 124.218 122.820 0.589 0.000 2.238 146 A HA 0.120 4.440 4.320 -0.000 0.000 0.210 146 A C 0.358 178.069 177.584 0.212 0.000 1.179 146 A CA 0.271 52.524 52.037 0.360 0.000 0.827 146 A CB -0.106 18.943 19.000 0.081 0.000 0.856 146 A HN 0.438 nan 8.150 nan 0.000 0.488 147 E N 0.954 121.381 120.200 0.378 0.000 2.425 147 E HA 0.205 4.555 4.350 -0.000 0.000 0.258 147 E C -0.372 176.309 176.600 0.136 0.000 1.151 147 E CA 0.109 56.690 56.400 0.302 0.000 0.958 147 E CB 0.298 30.211 29.700 0.354 0.000 0.968 147 E HN 0.555 nan 8.360 nan 0.000 0.451 148 N N 0.611 119.248 118.700 -0.105 0.000 2.935 148 N HA 0.120 4.860 4.740 -0.000 0.000 0.248 148 N C -2.857 172.257 175.510 -0.660 0.000 1.276 148 N CA -1.661 51.059 53.050 -0.550 0.000 0.906 148 N CB 1.463 39.678 38.487 -0.454 0.000 1.564 148 N HN -0.079 nan 8.380 nan 0.000 0.500 149 P HA 0.097 nan 4.420 nan 0.000 0.226 149 P C 1.362 178.369 177.300 -0.489 0.000 1.153 149 P CA 0.766 63.516 63.100 -0.582 0.000 0.777 149 P CB 0.260 31.587 31.700 -0.622 0.000 0.794 150 L N -0.802 120.035 121.223 -0.643 0.000 2.261 150 L HA -0.114 4.226 4.340 -0.000 0.000 0.216 150 L C 1.950 178.519 176.870 -0.502 0.000 1.114 150 L CA 1.225 55.728 54.840 -0.561 0.000 0.777 150 L CB -1.024 40.614 42.059 -0.702 0.000 0.910 150 L HN 0.005 nan 8.230 nan 0.000 0.440 151 V N -5.352 114.174 119.914 -0.647 0.000 3.647 151 V HA 0.014 4.134 4.120 -0.000 0.000 0.279 151 V C 0.912 176.472 176.094 -0.891 0.000 1.314 151 V CA 0.377 62.125 62.300 -0.919 0.000 1.125 151 V CB -0.798 30.038 31.823 -1.645 0.000 0.907 151 V HN 0.413 nan 8.190 nan 0.000 0.434 152 H N 0.860 119.717 119.070 -0.355 0.000 2.567 152 H HA 0.556 5.112 4.556 -0.000 0.000 0.267 152 H C 1.625 176.852 175.328 -0.169 0.000 1.148 152 H CA 0.147 56.060 56.048 -0.224 0.000 1.031 152 H CB 0.718 30.359 29.762 -0.202 0.000 1.691 152 H HN 0.525 nan 8.280 nan 0.000 0.588 153 G N 1.423 110.156 108.800 -0.112 0.000 2.305 153 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.287 153 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.287 153 G C -0.105 174.752 174.900 -0.071 0.000 1.036 153 G CA 0.194 45.243 45.100 -0.086 0.000 0.887 153 G HN 0.467 nan 8.290 nan 0.000 0.505 154 Q N -1.547 118.191 119.800 -0.104 0.000 2.348 154 Q HA 0.648 4.988 4.340 -0.000 0.000 0.271 154 Q C -0.283 175.647 176.000 -0.116 0.000 1.067 154 Q CA -1.048 54.704 55.803 -0.085 0.000 0.839 154 Q CB 2.866 31.555 28.738 -0.081 0.000 1.354 154 Q HN 0.138 nan 8.270 nan 0.000 0.447 155 V N 3.783 123.665 119.914 -0.054 0.000 2.348 155 V HA 0.288 4.408 4.120 -0.000 0.000 0.270 155 V C -2.132 173.973 176.094 0.017 0.000 1.037 155 V CA -1.693 60.589 62.300 -0.031 0.000 0.872 155 V CB 0.777 32.610 31.823 0.017 0.000 1.002 155 V HN 0.635 nan 8.190 nan 0.000 0.464 156 P HA 0.228 nan 4.420 nan 0.000 0.271 156 P C 0.172 177.705 177.300 0.388 0.000 1.216 156 P CA 0.055 63.217 63.100 0.102 0.000 0.771 156 P CB 1.477 33.037 31.700 -0.232 0.000 0.864 157 L N 1.521 123.065 121.223 0.534 0.000 2.653 157 L HA 0.350 4.690 4.340 -0.000 0.000 0.230 157 L C 0.542 177.693 176.870 0.468 0.000 1.055 157 L CA 0.223 55.320 54.840 0.427 0.000 0.880 157 L CB 0.209 42.432 42.059 0.274 0.000 1.195 157 L HN 0.262 nan 8.230 nan 0.000 0.492 158 L N -0.965 120.687 121.223 0.715 0.000 2.506 158 L HA 0.624 4.963 4.340 -0.000 0.000 0.257 158 L C -0.950 176.405 176.870 0.808 0.000 0.964 158 L CA 0.112 55.313 54.840 0.602 0.000 0.836 158 L CB 2.394 44.664 42.059 0.352 0.000 1.384 158 L HN -0.187 nan 8.230 nan 0.000 0.410 159 T N 3.959 118.896 114.554 0.639 0.000 2.896 159 T HA 0.690 5.040 4.350 -0.000 0.000 0.297 159 T C -1.568 173.280 174.700 0.246 0.000 1.108 159 T CA -0.416 61.839 62.100 0.258 0.000 1.004 159 T CB 1.162 69.898 68.868 -0.220 0.000 1.159 159 T HN 0.658 nan 8.240 nan 0.000 0.499 160 I N 2.548 123.041 120.570 -0.129 0.000 2.498 160 I HA 0.415 4.585 4.170 -0.000 0.000 0.290 160 I C -1.011 174.750 176.117 -0.594 0.000 1.032 160 I CA -0.784 60.263 61.300 -0.421 0.000 1.073 160 I CB 1.641 39.155 38.000 -0.810 0.000 1.251 160 I HN 0.542 nan 8.210 nan 0.000 0.426 161 D N 6.211 125.926 120.400 -1.141 0.000 2.343 161 D HA 0.141 4.781 4.640 -0.000 0.000 0.255 161 D C 0.526 176.445 176.300 -0.635 0.000 1.187 161 D CA 0.026 53.188 54.000 -1.398 0.000 0.875 161 D CB 1.451 41.241 40.800 -1.684 0.000 1.136 161 D HN 0.340 nan 8.370 nan 0.000 0.469 162 V N 1.528 121.114 119.914 -0.547 0.000 3.085 162 V HA 0.368 4.488 4.120 -0.000 0.000 0.345 162 V C 0.093 176.078 176.094 -0.182 0.000 1.397 162 V CA -0.990 61.209 62.300 -0.168 0.000 1.165 162 V CB -1.053 30.682 31.823 -0.146 0.000 1.153 162 V HN 0.270 nan 8.190 nan 0.000 0.495 163 W N 1.670 122.549 121.300 -0.701 0.000 2.223 163 W HA 0.297 4.957 4.660 -0.000 0.000 0.334 163 W C 1.569 177.574 176.519 -0.856 0.000 1.334 163 W CA 0.256 57.139 57.345 -0.770 0.000 1.246 163 W CB 0.280 29.092 29.460 -1.080 0.000 1.184 163 W HN 0.295 nan 8.180 nan 0.000 0.563 164 E N 0.820 120.659 120.200 -0.600 0.000 2.160 164 E HA -0.300 4.049 4.350 -0.000 0.000 0.195 164 E C 2.031 178.152 176.600 -0.797 0.000 0.991 164 E CA 1.697 57.535 56.400 -0.936 0.000 0.810 164 E CB -0.267 29.076 29.700 -0.595 0.000 0.742 164 E HN 0.668 nan 8.360 nan 0.000 0.466 165 H N -0.519 118.286 119.070 -0.442 0.000 2.457 165 H HA 0.033 4.589 4.556 -0.000 0.000 0.297 165 H C 1.946 176.941 175.328 -0.555 0.000 1.092 165 H CA 0.849 56.619 56.048 -0.462 0.000 1.309 165 H CB -0.120 29.269 29.762 -0.622 0.000 1.382 165 H HN 0.129 nan 8.280 nan 0.000 0.535 166 A N 1.269 123.757 122.820 -0.554 0.000 2.019 166 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 166 A C 1.719 179.206 177.584 -0.162 0.000 1.164 166 A CA 1.529 53.392 52.037 -0.290 0.000 0.644 166 A CB -0.732 18.141 19.000 -0.212 0.000 0.805 166 A HN 0.809 nan 8.150 nan 0.000 0.449 167 Y N -7.406 112.642 120.300 -0.420 0.000 2.515 167 Y HA 0.388 4.938 4.550 -0.000 0.000 0.267 167 Y C 1.616 177.475 175.900 -0.069 0.000 1.058 167 Y CA -0.452 57.386 58.100 -0.436 0.000 1.231 167 Y CB -0.219 37.512 38.460 -1.216 0.000 1.350 167 Y HN 0.025 nan 8.280 nan 0.000 0.554 168 Y N 1.862 121.969 120.300 -0.322 0.000 2.224 168 Y HA -0.116 4.433 4.550 -0.000 0.000 0.289 168 Y C 1.917 177.792 175.900 -0.042 0.000 1.146 168 Y CA 1.892 59.882 58.100 -0.185 0.000 1.182 168 Y CB -0.093 38.198 38.460 -0.281 0.000 0.983 168 Y HN 0.214 nan 8.280 nan 0.000 0.524 169 L N -0.707 120.545 121.223 0.049 0.000 2.201 169 L HA -0.181 4.158 4.340 -0.000 0.000 0.212 169 L C 1.422 178.272 176.870 -0.032 0.000 1.105 169 L CA 1.256 56.107 54.840 0.018 0.000 0.775 169 L CB -0.299 41.790 42.059 0.050 0.000 0.913 169 L HN 0.172 nan 8.230 nan 0.000 0.440 170 D N -1.814 118.576 120.400 -0.017 0.000 2.380 170 D HA -0.017 4.623 4.640 -0.000 0.000 0.212 170 D C 1.149 177.152 176.300 -0.493 0.000 1.021 170 D CA 0.930 54.817 54.000 -0.188 0.000 0.884 170 D CB 0.412 41.163 40.800 -0.082 0.000 1.001 170 D HN 0.315 nan 8.370 nan 0.000 0.506 171 Y N 0.095 120.386 120.300 -0.016 0.000 2.563 171 Y HA 0.119 4.669 4.550 -0.000 0.000 0.250 171 Y C 0.919 176.721 175.900 -0.163 0.000 1.126 171 Y CA -0.406 57.682 58.100 -0.019 0.000 1.231 171 Y CB 0.521 39.030 38.460 0.082 0.000 1.288 171 Y HN -0.315 nan 8.280 nan 0.000 0.537 172 Q N 0.585 120.170 119.800 -0.358 0.000 2.288 172 Q HA -0.409 3.930 4.340 -0.000 0.000 0.441 172 Q C 1.195 176.872 176.000 -0.539 0.000 0.659 172 Q CA 2.361 57.514 55.803 -1.082 0.000 0.924 172 Q CB -1.195 27.159 28.738 -0.640 0.000 2.898 172 Q HN 0.709 nan 8.270 nan 0.000 0.941 173 N N -0.025 118.574 118.700 -0.168 0.000 2.573 173 N HA -0.071 4.669 4.740 -0.000 0.000 0.187 173 N C 0.055 175.639 175.510 0.124 0.000 1.107 173 N CA 0.732 53.870 53.050 0.148 0.000 0.918 173 N CB -0.023 38.545 38.487 0.134 0.000 0.966 173 N HN 0.218 nan 8.380 nan 0.000 0.448 174 R N 0.974 121.525 120.500 0.085 0.000 4.496 174 R HA 0.154 4.493 4.340 -0.000 0.000 0.211 174 R C 1.056 177.311 176.300 -0.074 0.000 1.738 174 R CA -0.289 55.843 56.100 0.053 0.000 1.528 174 R CB 0.037 30.409 30.300 0.120 0.000 1.414 174 R HN 0.325 nan 8.270 nan 0.000 0.812 175 R N 1.514 121.878 120.500 -0.226 0.000 2.083 175 R HA -0.123 4.217 4.340 -0.000 0.000 0.237 175 R C -0.838 175.290 176.300 -0.286 0.000 1.137 175 R CA 1.584 57.360 56.100 -0.539 0.000 0.951 175 R CB -0.568 29.438 30.300 -0.489 0.000 0.851 175 R HN 0.236 nan 8.270 nan 0.000 0.434 176 P HA -0.117 nan 4.420 nan 0.000 0.216 176 P C 0.340 177.566 177.300 -0.124 0.000 1.150 176 P CA 1.329 64.352 63.100 -0.129 0.000 0.837 176 P CB -0.048 31.607 31.700 -0.076 0.000 0.786 177 D N -1.539 118.809 120.400 -0.086 0.000 2.144 177 D HA -0.142 4.498 4.640 -0.000 0.000 0.200 177 D C 1.674 177.819 176.300 -0.257 0.000 0.978 177 D CA 0.842 54.813 54.000 -0.049 0.000 0.833 177 D CB -0.836 40.044 40.800 0.132 0.000 0.961 177 D HN 0.136 nan 8.370 nan 0.000 0.470 178 F N 1.691 121.213 119.950 -0.714 0.000 2.102 178 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 178 F C 2.066 177.615 175.800 -0.419 0.000 1.105 178 F CA 1.099 58.463 58.000 -1.060 0.000 1.239 178 F CB -0.477 37.918 39.000 -1.008 0.000 0.991 178 F HN -0.150 nan 8.300 nan 0.000 0.474 179 I N 0.415 120.650 120.570 -0.558 0.000 2.226 179 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 179 I C 2.104 178.120 176.117 -0.169 0.000 1.100 179 I CA 1.497 62.532 61.300 -0.443 0.000 1.374 179 I CB -0.701 37.125 38.000 -0.290 0.000 1.057 179 I HN 0.077 nan 8.210 nan 0.000 0.413 180 D N 0.695 121.018 120.400 -0.127 0.000 2.104 180 D HA -0.222 4.418 4.640 -0.000 0.000 0.194 180 D C 1.885 178.183 176.300 -0.003 0.000 0.994 180 D CA 1.500 55.481 54.000 -0.032 0.000 0.830 180 D CB -0.520 40.269 40.800 -0.017 0.000 0.959 180 D HN 0.310 nan 8.370 nan 0.000 0.452 181 N N -0.377 118.301 118.700 -0.038 0.000 2.120 181 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 181 N C 1.681 177.208 175.510 0.030 0.000 1.024 181 N CA 0.779 53.851 53.050 0.038 0.000 0.852 181 N CB -0.334 38.224 38.487 0.117 0.000 1.003 181 N HN 0.094 nan 8.380 nan 0.000 0.424 182 F N 0.903 120.729 119.950 -0.207 0.000 2.069 182 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 182 F C 1.774 177.520 175.800 -0.091 0.000 1.113 182 F CA 1.457 59.353 58.000 -0.174 0.000 1.214 182 F CB -0.374 38.449 39.000 -0.294 0.000 0.978 182 F HN 0.065 nan 8.300 nan 0.000 0.474 183 L N 0.174 121.438 121.223 0.069 0.000 2.141 183 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 183 L C 1.986 178.863 176.870 0.011 0.000 1.094 183 L CA 1.140 55.998 54.840 0.031 0.000 0.763 183 L CB -0.747 41.414 42.059 0.169 0.000 0.908 183 L HN 0.207 nan 8.230 nan 0.000 0.437 184 N N -0.816 117.895 118.700 0.018 0.000 2.395 184 N HA -0.070 4.670 4.740 -0.000 0.000 0.175 184 N C 1.503 177.024 175.510 0.019 0.000 1.029 184 N CA 0.863 53.940 53.050 0.046 0.000 0.897 184 N CB 0.273 38.796 38.487 0.060 0.000 0.991 184 N HN 0.462 nan 8.380 nan 0.000 0.441 185 Q N -1.139 118.646 119.800 -0.025 0.000 2.171 185 Q HA 0.319 4.659 4.340 -0.000 0.000 0.250 185 Q C 1.119 177.036 176.000 -0.139 0.000 0.791 185 Q CA 0.087 55.893 55.803 0.005 0.000 0.950 185 Q CB 1.377 30.205 28.738 0.149 0.000 1.151 185 Q HN 0.179 nan 8.270 nan 0.000 0.480 186 L N -0.312 120.747 121.223 -0.273 0.000 2.766 186 L HA 0.253 4.593 4.340 -0.000 0.000 0.241 186 L C 0.811 177.300 176.870 -0.634 0.000 1.080 186 L CA -0.039 54.563 54.840 -0.397 0.000 0.909 186 L CB 0.990 42.891 42.059 -0.265 0.000 1.277 186 L HN -0.050 nan 8.230 nan 0.000 0.510 187 V N 2.211 121.569 119.914 -0.927 0.000 2.694 187 V HA -0.035 4.085 4.120 -0.000 0.000 0.306 187 V C 0.010 175.607 176.094 -0.827 0.000 1.054 187 V CA 0.241 61.861 62.300 -1.135 0.000 1.161 187 V CB 0.678 31.729 31.823 -1.286 0.000 0.916 187 V HN 0.357 nan 8.190 nan 0.000 0.490 188 N N 6.158 124.457 118.700 -0.669 0.000 2.817 188 N HA 0.250 4.990 4.740 -0.000 0.000 0.234 188 N C 0.267 175.604 175.510 -0.288 0.000 1.066 188 N CA -0.366 52.454 53.050 -0.384 0.000 0.926 188 N CB 0.189 38.549 38.487 -0.211 0.000 1.176 188 N HN 0.808 nan 8.380 nan 0.000 0.506 189 W N 1.160 122.413 121.300 -0.077 0.000 2.465 189 W HA -0.050 4.610 4.660 0.000 0.000 0.268 189 W C 1.329 177.826 176.519 -0.036 0.000 1.242 189 W CA -0.148 57.152 57.345 -0.076 0.000 1.248 189 W CB 0.355 29.734 29.460 -0.134 0.000 1.118 189 W HN 0.393 nan 8.180 nan 0.000 0.587 190 D N -0.192 120.309 120.400 0.169 0.000 2.123 190 D HA -0.214 4.426 4.640 -0.000 0.000 0.196 190 D C 1.748 178.141 176.300 0.155 0.000 0.992 190 D CA 1.221 55.297 54.000 0.126 0.000 0.833 190 D CB -0.742 40.106 40.800 0.080 0.000 0.954 190 D HN 0.063 nan 8.370 nan 0.000 0.455 191 F N 1.404 121.340 119.950 -0.024 0.000 2.084 191 F HA -0.186 4.340 4.527 -0.000 0.000 0.296 191 F C 2.210 178.011 175.800 0.001 0.000 1.111 191 F CA 0.832 58.803 58.000 -0.048 0.000 1.224 191 F CB -0.633 38.284 39.000 -0.139 0.000 0.991 191 F HN -0.202 nan 8.300 nan 0.000 0.471 192 V N 0.920 120.821 119.914 -0.022 0.000 2.317 192 V HA -0.384 3.736 4.120 -0.000 0.000 0.251 192 V C 2.776 178.870 176.094 0.001 0.000 1.065 192 V CA 2.065 64.354 62.300 -0.018 0.000 1.049 192 V CB -1.895 30.073 31.823 0.243 0.000 0.651 192 V HN 0.499 nan 8.190 nan 0.000 0.450 193 A N -0.375 122.477 122.820 0.055 0.000 1.902 193 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 193 A C 2.363 179.949 177.584 0.004 0.000 1.181 193 A CA 2.151 54.208 52.037 0.033 0.000 0.623 193 A CB -0.492 18.535 19.000 0.046 0.000 0.818 193 A HN 0.557 nan 8.150 nan 0.000 0.443 194 K N -0.037 120.359 120.400 -0.008 0.000 2.026 194 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 194 K C 1.750 178.323 176.600 -0.046 0.000 1.048 194 K CA 1.806 58.090 56.287 -0.006 0.000 0.929 194 K CB -0.326 32.197 32.500 0.038 0.000 0.713 194 K HN 0.652 nan 8.250 nan 0.000 0.439 195 N N 0.444 119.053 118.700 -0.151 0.000 2.166 195 N HA -0.170 4.570 4.740 -0.000 0.000 0.186 195 N C 1.693 177.200 175.510 -0.005 0.000 1.019 195 N CA 0.906 53.896 53.050 -0.101 0.000 0.856 195 N CB -0.060 38.318 38.487 -0.182 0.000 0.993 195 N HN 0.097 nan 8.380 nan 0.000 0.426 196 L N 0.996 122.219 121.223 0.001 0.000 2.109 196 L HA 0.111 4.450 4.340 -0.000 0.000 0.207 196 L C 2.107 178.990 176.870 0.021 0.000 1.086 196 L CA 1.138 55.993 54.840 0.026 0.000 0.760 196 L CB -0.649 41.427 42.059 0.029 0.000 0.910 196 L HN 0.065 nan 8.230 nan 0.000 0.437 197 A N -0.113 122.716 122.820 0.014 0.000 1.972 197 A HA 0.194 4.514 4.320 -0.000 0.000 0.219 197 A C 1.563 179.160 177.584 0.022 0.000 1.169 197 A CA 1.122 53.169 52.037 0.016 0.000 0.635 197 A CB -1.019 17.991 19.000 0.016 0.000 0.810 197 A HN 0.538 nan 8.150 nan 0.000 0.446 198 A N 0.000 122.836 122.820 0.027 0.000 2.254 198 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 198 A CA 0.000 52.058 52.037 0.035 0.000 0.836 198 A CB 0.000 19.029 19.000 0.048 0.000 0.831 198 A HN 0.000 nan 8.150 nan 0.000 0.486