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 1qyn_1_B DATA FIRST_RESID 9 DATA SEQUENCE MTFQIQRIYT KDISFEAPNA PHVFQKDWQP EVKLDLDTAS SQLADDVYEV DATA SEQUENCE VLRVTVTASL GEETAFLCEV QQGGIFSIAG IEGTQMAHCL GAYCPNILFP DATA SEQUENCE YARECITSMV SRGTFPQLNL APVNFDALFM NYL 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.328 176.300 0.046 0.000 1.140 9 M CA 0.000 55.312 55.300 0.021 0.000 0.988 9 M CB 0.000 32.601 32.600 0.001 0.000 1.302 10 T N 1.137 115.736 114.554 0.076 0.000 3.395 10 T HA 0.646 4.996 4.350 0.000 0.000 0.330 10 T C -2.167 172.638 174.700 0.175 0.000 1.076 10 T CA -0.370 61.792 62.100 0.105 0.000 1.070 10 T CB 1.375 70.286 68.868 0.072 0.000 1.119 10 T HN 0.575 nan 8.240 nan 0.000 0.462 11 F N 2.677 122.649 119.950 0.037 0.000 2.547 11 F HA 0.749 5.276 4.527 0.000 0.000 0.316 11 F C -0.807 175.060 175.800 0.112 0.000 1.121 11 F CA -0.441 57.602 58.000 0.073 0.000 0.911 11 F CB 2.042 41.070 39.000 0.046 0.000 1.179 11 F HN 0.445 nan 8.300 nan 0.000 0.443 12 Q N 5.529 125.078 119.800 -0.417 0.000 2.263 12 Q HA 0.481 4.821 4.340 0.000 0.000 0.262 12 Q C -1.532 174.289 176.000 -0.299 0.000 0.984 12 Q CA -0.312 55.370 55.803 -0.201 0.000 0.813 12 Q CB 1.697 30.390 28.738 -0.076 0.000 1.299 12 Q HN 0.694 nan 8.270 nan 0.000 0.428 13 I N 4.048 124.547 120.570 -0.119 0.000 2.471 13 I HA 0.047 4.217 4.170 0.000 0.000 0.286 13 I C 0.971 176.986 176.117 -0.170 0.000 1.079 13 I CA -0.024 61.201 61.300 -0.125 0.000 1.398 13 I CB 1.036 39.064 38.000 0.046 0.000 1.403 13 I HN 0.643 nan 8.210 nan 0.000 0.530 14 Q N 5.468 125.108 119.800 -0.267 0.000 2.373 14 Q HA 0.278 4.618 4.340 0.000 0.000 0.210 14 Q C 0.540 176.448 176.000 -0.154 0.000 0.913 14 Q CA 0.540 56.239 55.803 -0.174 0.000 0.911 14 Q CB 0.924 29.571 28.738 -0.152 0.000 1.040 14 Q HN 0.605 nan 8.270 nan 0.000 0.521 15 R N -0.619 119.749 120.500 -0.221 0.000 2.739 15 R HA 0.492 4.832 4.340 0.000 0.000 0.266 15 R C -1.831 174.359 176.300 -0.182 0.000 1.044 15 R CA -0.313 55.727 56.100 -0.101 0.000 0.885 15 R CB 1.180 31.493 30.300 0.022 0.000 1.260 15 R HN -0.002 nan 8.270 nan 0.000 0.477 16 I N 3.766 124.261 120.570 -0.124 0.000 2.571 16 I HA 0.464 4.634 4.170 0.000 0.000 0.289 16 I C -1.498 174.487 176.117 -0.220 0.000 1.115 16 I CA -0.739 60.313 61.300 -0.413 0.000 1.045 16 I CB 1.988 39.611 38.000 -0.628 0.000 1.238 16 I HN 0.660 nan 8.210 nan 0.000 0.424 17 Y N 1.681 121.852 120.300 -0.216 0.000 2.656 17 Y HA 0.514 5.064 4.550 0.000 0.000 0.334 17 Y C -0.921 174.932 175.900 -0.079 0.000 1.179 17 Y CA -1.207 56.818 58.100 -0.126 0.000 1.050 17 Y CB 0.953 39.353 38.460 -0.100 0.000 1.308 17 Y HN 0.229 nan 8.280 nan 0.000 0.456 18 T N 2.559 117.171 114.554 0.097 0.000 2.738 18 T HA 0.272 4.622 4.350 0.000 0.000 0.298 18 T C 0.577 175.361 174.700 0.140 0.000 0.962 18 T CA -0.718 61.421 62.100 0.065 0.000 0.972 18 T CB 0.703 69.605 68.868 0.057 0.000 0.928 18 T HN 0.677 nan 8.240 nan 0.000 0.474 19 K N 1.896 122.378 120.400 0.137 0.000 2.228 19 K HA 0.050 4.370 4.320 0.000 0.000 0.202 19 K C 0.637 177.291 176.600 0.090 0.000 1.051 19 K CA 0.611 56.988 56.287 0.152 0.000 0.960 19 K CB 0.354 32.945 32.500 0.153 0.000 0.743 19 K HN 0.516 nan 8.250 nan 0.000 0.458 20 D N -0.217 120.227 120.400 0.073 0.000 2.886 20 D HA 0.204 4.844 4.640 0.000 0.000 0.216 20 D C -1.581 174.757 176.300 0.063 0.000 1.256 20 D CA -0.438 53.600 54.000 0.063 0.000 0.844 20 D CB 1.658 42.493 40.800 0.059 0.000 1.669 20 D HN -0.231 nan 8.370 nan 0.000 0.513 21 I N 1.790 122.399 120.570 0.065 0.000 2.582 21 I HA 0.405 4.575 4.170 0.000 0.000 0.292 21 I C -0.375 175.794 176.117 0.087 0.000 1.066 21 I CA -0.588 60.757 61.300 0.074 0.000 1.053 21 I CB 1.534 39.574 38.000 0.066 0.000 1.241 21 I HN 0.353 nan 8.210 nan 0.000 0.421 22 S N 6.413 122.179 115.700 0.110 0.000 2.572 22 S HA 0.742 5.212 4.470 0.000 0.000 0.274 22 S C -1.700 173.015 174.600 0.192 0.000 1.150 22 S CA -0.396 57.876 58.200 0.121 0.000 0.944 22 S CB 1.134 64.381 63.200 0.078 0.000 1.071 22 S HN 0.390 nan 8.310 nan 0.000 0.479 23 F N 3.251 123.223 119.950 0.037 0.000 2.574 23 F HA 0.687 5.214 4.527 0.000 0.000 0.313 23 F C -1.147 174.687 175.800 0.057 0.000 1.130 23 F CA -0.357 57.667 58.000 0.041 0.000 0.936 23 F CB 1.673 40.681 39.000 0.014 0.000 1.219 23 F HN 0.649 nan 8.300 nan 0.000 0.445 24 E N 4.249 123.955 120.200 -0.823 0.000 2.308 24 E HA 0.694 5.044 4.350 0.000 0.000 0.275 24 E C -1.394 174.829 176.600 -0.630 0.000 0.890 24 E CA -1.118 54.968 56.400 -0.523 0.000 0.754 24 E CB 2.107 31.672 29.700 -0.224 0.000 1.207 24 E HN 0.655 nan 8.360 nan 0.000 0.426 25 A N 3.830 126.471 122.820 -0.297 0.000 3.297 25 A HA 0.318 4.639 4.320 0.000 0.000 0.304 25 A C -1.661 175.898 177.584 -0.042 0.000 0.963 25 A CA -1.113 50.874 52.037 -0.083 0.000 0.935 25 A CB 0.073 19.215 19.000 0.237 0.000 1.093 25 A HN 0.440 nan 8.150 nan 0.000 0.480 26 P HA -0.236 nan 4.420 nan 0.000 0.218 26 P C 0.500 177.771 177.300 -0.049 0.000 1.152 26 P CA 1.619 64.685 63.100 -0.058 0.000 0.857 26 P CB 0.051 31.709 31.700 -0.069 0.000 0.787 27 N N -1.131 117.536 118.700 -0.055 0.000 2.203 27 N HA 0.280 5.020 4.740 0.000 0.000 0.207 27 N C 1.668 177.119 175.510 -0.098 0.000 1.130 27 N CA 0.189 53.206 53.050 -0.055 0.000 0.861 27 N CB 0.062 38.519 38.487 -0.050 0.000 1.005 27 N HN 0.012 nan 8.380 nan 0.000 0.507 28 A N 2.781 125.523 122.820 -0.130 0.000 1.887 28 A HA -0.231 4.089 4.320 0.000 0.000 0.225 28 A C -0.353 176.762 177.584 -0.782 0.000 1.464 28 A CA 1.957 53.763 52.037 -0.384 0.000 0.717 28 A CB -1.760 17.133 19.000 -0.179 0.000 0.848 28 A HN 0.172 nan 8.150 nan 0.000 0.477 29 P HA -0.184 nan 4.420 nan 0.000 0.211 29 P C 0.943 178.110 177.300 -0.221 0.000 1.181 29 P CA 2.041 65.023 63.100 -0.196 0.000 0.929 29 P CB -0.327 31.416 31.700 0.072 0.000 0.789 30 H N -1.758 117.228 119.070 -0.141 0.000 2.462 30 H HA -0.000 4.556 4.556 0.000 0.000 0.292 30 H C 1.817 177.102 175.328 -0.073 0.000 1.049 30 H CA 0.453 56.461 56.048 -0.066 0.000 1.334 30 H CB -1.167 28.573 29.762 -0.036 0.000 1.404 30 H HN -0.088 nan 8.280 nan 0.000 0.544 31 V N 0.499 120.384 119.914 -0.048 0.000 3.186 31 V HA -0.185 3.935 4.120 0.000 0.000 0.270 31 V C 1.125 177.227 176.094 0.014 0.000 1.149 31 V CA 1.064 63.342 62.300 -0.038 0.000 1.160 31 V CB -0.806 30.998 31.823 -0.031 0.000 0.758 31 V HN 0.271 nan 8.190 nan 0.000 0.516 32 F N 0.873 120.809 119.950 -0.024 0.000 2.407 32 F HA -0.081 4.446 4.527 0.000 0.000 0.299 32 F C 2.479 178.232 175.800 -0.077 0.000 1.097 32 F CA 1.148 59.091 58.000 -0.095 0.000 1.422 32 F CB -0.844 38.072 39.000 -0.141 0.000 1.067 32 F HN 0.464 nan 8.300 nan 0.000 0.539 33 Q N 0.843 120.716 119.800 0.122 0.000 2.291 33 Q HA -0.151 4.189 4.340 0.000 0.000 0.205 33 Q C 0.233 176.277 176.000 0.074 0.000 0.970 33 Q CA 1.117 56.969 55.803 0.082 0.000 0.876 33 Q CB -0.584 28.197 28.738 0.072 0.000 0.935 33 Q HN 0.242 nan 8.270 nan 0.000 0.455 34 K N 3.625 124.020 120.400 -0.009 0.000 2.150 34 K HA 0.076 4.396 4.320 0.000 0.000 0.261 34 K C -1.003 175.442 176.600 -0.259 0.000 1.127 34 K CA -0.152 56.007 56.287 -0.212 0.000 0.989 34 K CB 0.314 32.460 32.500 -0.591 0.000 1.475 34 K HN 0.290 nan 8.250 nan 0.000 0.391 35 D N 4.029 124.462 120.400 0.055 0.000 2.456 35 D HA 0.185 4.826 4.640 0.000 0.000 0.219 35 D C -0.244 176.246 176.300 0.317 0.000 1.126 35 D CA -0.549 53.517 54.000 0.109 0.000 0.890 35 D CB 0.072 40.942 40.800 0.117 0.000 1.025 35 D HN 0.442 nan 8.370 nan 0.000 0.511 36 W N 0.723 122.093 121.300 0.116 0.000 2.882 36 W HA 0.261 4.922 4.660 0.000 0.000 0.382 36 W C -1.651 174.937 176.519 0.116 0.000 1.143 36 W CA -1.160 56.242 57.345 0.095 0.000 1.155 36 W CB 0.267 29.770 29.460 0.071 0.000 1.466 36 W HN 0.036 nan 8.180 nan 0.000 0.570 37 Q N 4.035 124.131 119.800 0.493 0.000 2.263 37 Q HA 0.333 4.673 4.340 0.000 0.000 0.270 37 Q C -1.964 174.245 176.000 0.349 0.000 1.104 37 Q CA -1.339 54.661 55.803 0.327 0.000 0.909 37 Q CB 0.647 29.536 28.738 0.251 0.000 1.214 37 Q HN 0.181 nan 8.270 nan 0.000 0.400 38 P HA 0.077 nan 4.420 nan 0.000 0.279 38 P C -0.767 176.561 177.300 0.047 0.000 1.239 38 P CA -0.423 62.700 63.100 0.038 0.000 0.789 38 P CB 1.078 32.708 31.700 -0.117 0.000 0.933 39 E N 1.859 122.089 120.200 0.051 0.000 2.366 39 E HA 0.176 4.527 4.350 0.000 0.000 0.266 39 E C -0.746 175.819 176.600 -0.058 0.000 1.015 39 E CA 0.069 56.483 56.400 0.022 0.000 0.906 39 E CB 0.046 29.767 29.700 0.034 0.000 0.979 39 E HN 0.119 nan 8.360 nan 0.000 0.443 40 V N 4.875 124.770 119.914 -0.032 0.000 2.547 40 V HA 0.457 4.577 4.120 0.000 0.000 0.299 40 V C -0.054 176.023 176.094 -0.029 0.000 1.040 40 V CA -0.768 61.501 62.300 -0.052 0.000 0.913 40 V CB 1.833 33.660 31.823 0.007 0.000 0.992 40 V HN 0.567 nan 8.190 nan 0.000 0.449 41 K N 2.888 123.264 120.400 -0.040 0.000 2.507 41 K HA 0.649 4.970 4.320 0.000 0.000 0.252 41 K C -1.575 175.028 176.600 0.004 0.000 0.943 41 K CA -0.584 55.692 56.287 -0.019 0.000 0.808 41 K CB 1.831 34.310 32.500 -0.034 0.000 1.142 41 K HN 0.527 nan 8.250 nan 0.000 0.426 42 L N 2.476 123.710 121.223 0.019 0.000 2.331 42 L HA 0.567 4.908 4.340 0.000 0.000 0.275 42 L C -1.336 175.552 176.870 0.030 0.000 1.022 42 L CA 0.148 55.012 54.840 0.040 0.000 0.812 42 L CB 1.848 43.939 42.059 0.052 0.000 1.257 42 L HN 0.682 nan 8.230 nan 0.000 0.435 43 D N 2.602 123.030 120.400 0.046 0.000 2.990 43 D HA 0.583 5.223 4.640 0.000 0.000 0.227 43 D C -1.557 174.778 176.300 0.060 0.000 1.249 43 D CA -0.265 53.758 54.000 0.039 0.000 0.891 43 D CB 1.549 42.369 40.800 0.033 0.000 1.647 43 D HN 0.489 nan 8.370 nan 0.000 0.530 44 L N 2.429 123.681 121.223 0.049 0.000 2.341 44 L HA 0.664 5.004 4.340 0.000 0.000 0.267 44 L C -0.926 175.986 176.870 0.070 0.000 1.009 44 L CA -0.834 54.052 54.840 0.076 0.000 0.819 44 L CB 2.003 44.100 42.059 0.063 0.000 1.323 44 L HN 0.348 nan 8.230 nan 0.000 0.425 45 D N 0.523 120.975 120.400 0.087 0.000 2.947 45 D HA 0.393 5.034 4.640 0.000 0.000 0.224 45 D C -1.114 175.221 176.300 0.058 0.000 1.230 45 D CA -0.187 53.849 54.000 0.061 0.000 0.871 45 D CB 2.783 43.616 40.800 0.056 0.000 1.671 45 D HN 0.529 nan 8.370 nan 0.000 0.507 46 T N -1.293 113.271 114.554 0.018 0.000 2.879 46 T HA 0.819 5.169 4.350 0.000 0.000 0.290 46 T C -0.830 173.852 174.700 -0.031 0.000 0.993 46 T CA -0.746 61.348 62.100 -0.009 0.000 0.975 46 T CB 1.793 70.639 68.868 -0.038 0.000 0.981 46 T HN 0.400 nan 8.240 nan 0.000 0.439 47 A N 2.665 125.484 122.820 -0.001 0.000 2.422 47 A HA 0.912 5.232 4.320 0.000 0.000 0.302 47 A C 0.036 177.643 177.584 0.038 0.000 1.041 47 A CA -0.738 51.311 52.037 0.021 0.000 0.708 47 A CB 1.633 20.659 19.000 0.043 0.000 1.257 47 A HN 1.467 nan 8.150 nan 0.000 0.414 48 S N 0.541 116.274 115.700 0.055 0.000 2.806 48 S HA 0.971 5.442 4.470 0.000 0.000 0.315 48 S C -0.130 174.544 174.600 0.124 0.000 1.127 48 S CA 0.038 58.293 58.200 0.092 0.000 0.918 48 S CB 1.496 64.740 63.200 0.073 0.000 1.240 48 S HN 2.368 nan 8.310 nan 0.000 0.552 49 S N -0.743 115.062 115.700 0.175 0.000 2.597 49 S HA 0.398 4.868 4.470 0.000 0.000 0.274 49 S C -1.855 172.867 174.600 0.202 0.000 1.132 49 S CA -0.863 57.435 58.200 0.163 0.000 0.835 49 S CB 1.157 64.421 63.200 0.107 0.000 1.092 49 S HN 0.902 nan 8.310 nan 0.000 0.457 50 Q N 1.049 120.916 119.800 0.112 0.000 2.340 50 Q HA 0.523 4.863 4.340 0.000 0.000 0.259 50 Q C 0.216 176.152 176.000 -0.107 0.000 0.964 50 Q CA -0.641 55.104 55.803 -0.096 0.000 0.900 50 Q CB 0.877 29.519 28.738 -0.160 0.000 1.228 50 Q HN 0.782 nan 8.270 nan 0.000 0.449 51 L N 2.166 123.312 121.223 -0.128 0.000 2.209 51 L HA 0.276 4.616 4.340 0.000 0.000 0.207 51 L C 0.741 177.544 176.870 -0.111 0.000 1.094 51 L CA 0.628 55.419 54.840 -0.081 0.000 0.790 51 L CB 0.007 42.036 42.059 -0.050 0.000 0.932 51 L HN 0.639 nan 8.230 nan 0.000 0.447 52 A N -1.784 120.926 122.820 -0.182 0.000 2.791 52 A HA 0.295 4.615 4.320 0.000 0.000 0.309 52 A C -1.577 175.873 177.584 -0.223 0.000 1.200 52 A CA -0.588 51.356 52.037 -0.154 0.000 0.635 52 A CB 0.372 19.306 19.000 -0.109 0.000 1.393 52 A HN -0.075 nan 8.150 nan 0.000 0.557 53 D N 0.863 121.174 120.400 -0.149 0.000 2.348 53 D HA 0.339 4.979 4.640 0.000 0.000 0.253 53 D C -0.597 175.621 176.300 -0.138 0.000 1.161 53 D CA 0.847 54.767 54.000 -0.133 0.000 0.876 53 D CB 0.477 41.241 40.800 -0.060 0.000 1.160 53 D HN 0.415 nan 8.370 nan 0.000 0.459 54 D N 1.755 122.062 120.400 -0.155 0.000 3.059 54 D HA -0.164 4.476 4.640 0.000 0.000 0.220 54 D C -0.524 175.763 176.300 -0.021 0.000 1.169 54 D CA 0.557 54.575 54.000 0.030 0.000 0.902 54 D CB -1.041 39.803 40.800 0.074 0.000 1.116 54 D HN 0.131 nan 8.370 nan 0.000 0.417 55 V N 1.264 120.995 119.914 -0.306 0.000 2.380 55 V HA 0.395 4.515 4.120 0.000 0.000 0.286 55 V C -0.303 175.618 176.094 -0.288 0.000 1.015 55 V CA -0.782 61.427 62.300 -0.152 0.000 0.834 55 V CB 1.049 32.804 31.823 -0.114 0.000 1.009 55 V HN -0.029 nan 8.190 nan 0.000 0.428 56 Y N 1.370 121.715 120.300 0.076 0.000 2.587 56 Y HA 0.644 5.194 4.550 0.000 0.000 0.337 56 Y C 0.338 176.334 175.900 0.161 0.000 1.065 56 Y CA -1.238 56.927 58.100 0.108 0.000 1.126 56 Y CB 1.548 40.076 38.460 0.114 0.000 1.279 56 Y HN 0.507 nan 8.280 nan 0.000 0.489 57 E N 1.505 121.892 120.200 0.311 0.000 2.185 57 E HA 0.536 4.886 4.350 0.000 0.000 0.261 57 E C -1.895 174.856 176.600 0.251 0.000 0.879 57 E CA -0.465 56.088 56.400 0.255 0.000 0.756 57 E CB 1.573 31.378 29.700 0.174 0.000 1.152 57 E HN 0.508 nan 8.360 nan 0.000 0.416 58 V N 4.180 124.282 119.914 0.313 0.000 2.483 58 V HA 0.413 4.533 4.120 0.000 0.000 0.295 58 V C -0.159 176.002 176.094 0.112 0.000 1.035 58 V CA -0.717 61.695 62.300 0.187 0.000 0.896 58 V CB 1.802 33.699 31.823 0.123 0.000 0.986 58 V HN 0.466 nan 8.190 nan 0.000 0.447 59 V N 5.560 125.504 119.914 0.051 0.000 2.540 59 V HA 0.503 4.623 4.120 0.000 0.000 0.302 59 V C -0.479 175.623 176.094 0.014 0.000 1.035 59 V CA -0.574 61.739 62.300 0.022 0.000 0.873 59 V CB 1.956 33.802 31.823 0.040 0.000 0.992 59 V HN 0.700 nan 8.190 nan 0.000 0.428 60 L N 5.370 126.602 121.223 0.014 0.000 2.325 60 L HA 0.649 4.990 4.340 0.000 0.000 0.281 60 L C -0.181 176.735 176.870 0.076 0.000 1.004 60 L CA -0.514 54.355 54.840 0.049 0.000 0.823 60 L CB 1.198 43.291 42.059 0.057 0.000 1.236 60 L HN 0.707 nan 8.230 nan 0.000 0.415 61 R N 4.534 125.088 120.500 0.090 0.000 2.338 61 R HA 0.672 5.012 4.340 0.000 0.000 0.317 61 R C -1.866 174.504 176.300 0.117 0.000 0.968 61 R CA -0.491 55.663 56.100 0.090 0.000 0.849 61 R CB 1.781 32.123 30.300 0.071 0.000 1.128 61 R HN 0.475 nan 8.270 nan 0.000 0.448 62 V N 3.553 123.540 119.914 0.122 0.000 2.531 62 V HA 0.382 4.502 4.120 0.000 0.000 0.301 62 V C -0.521 175.642 176.094 0.115 0.000 1.034 62 V CA -0.697 61.687 62.300 0.141 0.000 0.865 62 V CB 2.106 34.042 31.823 0.188 0.000 0.995 62 V HN 0.823 nan 8.190 nan 0.000 0.424 63 T N 4.046 118.661 114.554 0.102 0.000 2.824 63 T HA 0.648 4.998 4.350 0.000 0.000 0.282 63 T C -0.580 174.173 174.700 0.088 0.000 0.993 63 T CA -0.488 61.665 62.100 0.087 0.000 0.967 63 T CB 1.821 70.726 68.868 0.061 0.000 0.960 63 T HN 0.339 nan 8.240 nan 0.000 0.441 64 V N 3.594 123.572 119.914 0.107 0.000 2.407 64 V HA 0.455 4.575 4.120 0.000 0.000 0.291 64 V C -0.006 176.120 176.094 0.054 0.000 1.018 64 V CA -0.667 61.699 62.300 0.110 0.000 0.842 64 V CB 1.857 33.805 31.823 0.208 0.000 0.996 64 V HN 0.989 nan 8.190 nan 0.000 0.426 65 T N 4.627 119.156 114.554 -0.042 0.000 2.771 65 T HA 0.770 5.120 4.350 0.000 0.000 0.281 65 T C -0.046 174.478 174.700 -0.293 0.000 0.982 65 T CA -0.261 61.749 62.100 -0.152 0.000 0.978 65 T CB 1.555 70.359 68.868 -0.108 0.000 0.930 65 T HN 0.892 nan 8.240 nan 0.000 0.447 66 A N 2.742 125.211 122.820 -0.585 0.000 2.386 66 A HA 0.880 5.201 4.320 0.000 0.000 0.311 66 A C -0.225 177.012 177.584 -0.578 0.000 1.068 66 A CA -0.827 50.765 52.037 -0.741 0.000 0.743 66 A CB 1.321 19.352 19.000 -1.615 0.000 1.258 66 A HN 0.886 nan 8.150 nan 0.000 0.429 67 S N 0.946 116.435 115.700 -0.353 0.000 2.564 67 S HA 0.785 5.255 4.470 0.000 0.000 0.274 67 S C -1.194 173.321 174.600 -0.141 0.000 1.124 67 S CA -0.656 57.404 58.200 -0.233 0.000 0.869 67 S CB 1.147 64.264 63.200 -0.140 0.000 1.105 67 S HN 0.648 nan 8.310 nan 0.000 0.472 68 L N 2.629 123.772 121.223 -0.133 0.000 2.319 68 L HA 0.692 5.032 4.340 0.000 0.000 0.281 68 L C 1.080 177.996 176.870 0.076 0.000 1.005 68 L CA 0.199 54.956 54.840 -0.137 0.000 0.828 68 L CB 0.984 42.751 42.059 -0.487 0.000 1.227 68 L HN 1.312 nan 8.230 nan 0.000 0.415 69 G N 3.057 112.095 108.800 0.397 0.000 2.556 69 G HA2 -0.338 3.622 3.960 0.000 0.000 0.283 69 G HA3 -0.338 3.622 3.960 0.000 0.000 0.283 69 G C 0.387 175.377 174.900 0.150 0.000 1.177 69 G CA 0.323 45.633 45.100 0.350 0.000 0.978 69 G HN 0.633 nan 8.290 nan 0.000 0.554 70 E N 2.132 122.392 120.200 0.100 0.000 2.423 70 E HA 0.387 4.737 4.350 0.000 0.000 0.198 70 E C 0.574 177.182 176.600 0.013 0.000 1.038 70 E CA 0.828 57.256 56.400 0.047 0.000 1.011 70 E CB -0.109 29.616 29.700 0.042 0.000 1.118 70 E HN 0.696 nan 8.360 nan 0.000 0.451 71 E N -2.075 118.124 120.200 -0.002 0.000 2.393 71 E HA 0.429 4.779 4.350 0.000 0.000 0.273 71 E C -0.820 175.732 176.600 -0.080 0.000 0.918 71 E CA -0.951 55.428 56.400 -0.036 0.000 0.773 71 E CB 0.968 30.652 29.700 -0.026 0.000 1.275 71 E HN -0.199 nan 8.360 nan 0.000 0.451 72 T N 1.383 115.877 114.554 -0.100 0.000 2.888 72 T HA 0.298 4.648 4.350 0.000 0.000 0.301 72 T C 0.707 175.295 174.700 -0.185 0.000 1.001 72 T CA 0.362 62.366 62.100 -0.160 0.000 1.147 72 T CB 1.249 70.029 68.868 -0.147 0.000 0.931 72 T HN 0.610 nan 8.240 nan 0.000 0.541 73 A N 3.490 126.120 122.820 -0.317 0.000 1.887 73 A HA 0.555 4.876 4.320 0.000 0.000 0.210 73 A C 0.318 177.639 177.584 -0.440 0.000 1.221 73 A CA 0.435 52.259 52.037 -0.356 0.000 0.635 73 A CB 0.044 18.722 19.000 -0.537 0.000 0.881 73 A HN 0.834 nan 8.150 nan 0.000 0.456 74 F N -3.153 116.488 119.950 -0.516 0.000 2.719 74 F HA 0.701 5.228 4.527 0.000 0.000 0.309 74 F C -1.701 173.865 175.800 -0.391 0.000 1.138 74 F CA -1.753 55.917 58.000 -0.550 0.000 0.943 74 F CB 0.630 39.189 39.000 -0.734 0.000 1.304 74 F HN -0.022 nan 8.300 nan 0.000 0.445 75 L N 2.300 123.459 121.223 -0.107 0.000 2.386 75 L HA 0.781 5.121 4.340 0.000 0.000 0.271 75 L C -1.074 175.813 176.870 0.028 0.000 0.993 75 L CA -0.807 54.011 54.840 -0.038 0.000 0.819 75 L CB 1.946 43.947 42.059 -0.098 0.000 1.294 75 L HN 1.006 nan 8.230 nan 0.000 0.414 76 C N 2.344 121.748 119.300 0.174 0.000 2.686 76 C HA 0.692 5.152 4.460 0.000 0.000 0.318 76 C C -0.917 174.167 174.990 0.157 0.000 1.160 76 C CA -0.198 58.955 59.018 0.224 0.000 1.396 76 C CB 1.729 29.683 27.740 0.356 0.000 1.924 76 C HN 0.996 nan 8.230 nan 0.000 0.471 77 E N 3.077 123.358 120.200 0.134 0.000 2.366 77 E HA 0.813 5.163 4.350 0.000 0.000 0.278 77 E C -1.859 174.800 176.600 0.099 0.000 0.923 77 E CA -0.469 55.993 56.400 0.104 0.000 0.761 77 E CB 2.205 31.952 29.700 0.077 0.000 1.231 77 E HN 0.552 nan 8.360 nan 0.000 0.443 78 V N 2.779 122.747 119.914 0.090 0.000 2.932 78 V HA 0.342 4.463 4.120 0.000 0.000 0.307 78 V C -1.167 174.970 176.094 0.072 0.000 1.147 78 V CA -0.818 61.528 62.300 0.078 0.000 0.951 78 V CB 2.120 33.986 31.823 0.073 0.000 1.031 78 V HN 0.699 nan 8.190 nan 0.000 0.426 79 Q N 2.507 122.342 119.800 0.059 0.000 2.363 79 Q HA 0.515 4.855 4.340 0.000 0.000 0.265 79 Q C -1.078 174.934 176.000 0.020 0.000 1.032 79 Q CA -0.561 55.271 55.803 0.048 0.000 0.746 79 Q CB 2.511 31.280 28.738 0.052 0.000 1.237 79 Q HN 0.653 nan 8.270 nan 0.000 0.475 80 Q N 1.338 121.137 119.800 -0.001 0.000 2.314 80 Q HA 0.579 4.919 4.340 0.000 0.000 0.259 80 Q C -0.730 175.170 176.000 -0.166 0.000 0.951 80 Q CA -0.179 55.579 55.803 -0.076 0.000 0.909 80 Q CB 1.430 30.151 28.738 -0.029 0.000 1.236 80 Q HN 0.714 nan 8.270 nan 0.000 0.444 81 G N 1.158 109.725 108.800 -0.389 0.000 2.537 81 G HA2 0.813 4.774 3.960 0.000 0.000 0.323 81 G HA3 0.813 4.774 3.960 0.000 0.000 0.323 81 G C -0.961 173.385 174.900 -0.923 0.000 1.207 81 G CA -0.533 44.242 45.100 -0.541 0.000 0.976 81 G HN 0.743 nan 8.290 nan 0.000 0.487 82 G N -0.975 107.485 108.800 -0.567 0.000 2.742 82 G HA2 0.527 4.488 3.960 0.000 0.000 0.296 82 G HA3 0.527 4.488 3.960 0.000 0.000 0.296 82 G C -1.369 173.222 174.900 -0.515 0.000 1.436 82 G CA -0.660 44.044 45.100 -0.659 0.000 0.928 82 G HN 0.626 nan 8.290 nan 0.000 0.520 83 I N 0.985 121.200 120.570 -0.592 0.000 2.354 83 I HA 0.535 4.705 4.170 0.000 0.000 0.292 83 I C -0.879 174.821 176.117 -0.695 0.000 0.989 83 I CA -0.558 60.536 61.300 -0.343 0.000 1.188 83 I CB 1.352 39.291 38.000 -0.101 0.000 1.342 83 I HN 0.266 nan 8.210 nan 0.000 0.457 84 F N 2.651 122.587 119.950 -0.023 0.000 2.593 84 F HA 0.489 5.016 4.527 0.000 0.000 0.320 84 F C 0.141 175.886 175.800 -0.093 0.000 1.060 84 F CA -0.875 57.030 58.000 -0.159 0.000 0.940 84 F CB 1.823 40.691 39.000 -0.220 0.000 1.268 84 F HN 0.159 nan 8.300 nan 0.000 0.475 85 S N 3.356 119.036 115.700 -0.033 0.000 2.498 85 S HA 0.644 5.114 4.470 0.000 0.000 0.324 85 S C -0.871 173.739 174.600 0.016 0.000 1.071 85 S CA -0.509 57.702 58.200 0.017 0.000 1.113 85 S CB 0.311 63.487 63.200 -0.040 0.000 0.976 85 S HN 0.273 nan 8.310 nan 0.000 0.462 86 I N 2.570 123.258 120.570 0.196 0.000 2.406 86 I HA 0.768 4.938 4.170 0.000 0.000 0.290 86 I C 0.058 176.285 176.117 0.184 0.000 0.999 86 I CA -0.944 60.458 61.300 0.169 0.000 1.124 86 I CB 0.721 38.764 38.000 0.072 0.000 1.289 86 I HN 0.609 nan 8.210 nan 0.000 0.441 87 A N 3.273 126.165 122.820 0.120 0.000 2.498 87 A HA 0.840 5.160 4.320 0.000 0.000 0.298 87 A C 0.596 178.218 177.584 0.063 0.000 1.075 87 A CA 0.105 52.199 52.037 0.095 0.000 0.714 87 A CB 1.722 20.767 19.000 0.075 0.000 1.299 87 A HN 1.314 nan 8.150 nan 0.000 0.407 88 G N 0.214 109.044 108.800 0.051 0.000 2.900 88 G HA2 -0.199 3.762 3.960 0.000 0.000 0.223 88 G HA3 -0.199 3.762 3.960 0.000 0.000 0.223 88 G C 0.386 175.297 174.900 0.018 0.000 1.293 88 G CA 0.358 45.476 45.100 0.030 0.000 0.792 88 G HN 0.961 nan 8.290 nan 0.000 0.527 89 I N 1.960 122.535 120.570 0.010 0.000 2.696 89 I HA 0.660 4.830 4.170 0.000 0.000 0.284 89 I C 0.577 176.693 176.117 -0.002 0.000 1.129 89 I CA 0.420 61.712 61.300 -0.014 0.000 1.410 89 I CB 1.115 39.088 38.000 -0.045 0.000 1.399 89 I HN 0.643 nan 8.210 nan 0.000 0.579 90 E N 1.144 121.342 120.200 -0.004 0.000 2.417 90 E HA 0.469 4.819 4.350 0.000 0.000 0.280 90 E C -0.001 176.610 176.600 0.018 0.000 1.112 90 E CA 0.151 56.558 56.400 0.012 0.000 0.863 90 E CB 1.365 31.084 29.700 0.031 0.000 1.346 90 E HN 0.771 nan 8.360 nan 0.000 0.443 91 G N 0.359 109.178 108.800 0.033 0.000 2.609 91 G HA2 -0.362 3.598 3.960 0.000 0.000 0.288 91 G HA3 -0.362 3.598 3.960 0.000 0.000 0.288 91 G C 0.883 175.821 174.900 0.064 0.000 1.211 91 G CA 0.659 45.785 45.100 0.044 0.000 0.963 91 G HN 0.574 nan 8.290 nan 0.000 0.541 92 T N 1.137 115.732 114.554 0.068 0.000 2.976 92 T HA 0.095 4.446 4.350 0.000 0.000 0.257 92 T C 2.365 177.136 174.700 0.118 0.000 1.051 92 T CA 1.893 64.064 62.100 0.118 0.000 1.141 92 T CB -0.161 68.768 68.868 0.101 0.000 0.881 92 T HN 0.538 nan 8.240 nan 0.000 0.461 93 Q N 0.331 120.155 119.800 0.041 0.000 2.135 93 Q HA -0.056 4.284 4.340 0.000 0.000 0.204 93 Q C 2.276 178.269 176.000 -0.013 0.000 0.981 93 Q CA 1.181 56.978 55.803 -0.010 0.000 0.856 93 Q CB -0.172 28.537 28.738 -0.047 0.000 0.902 93 Q HN 0.309 nan 8.270 nan 0.000 0.425 94 M N -0.266 119.323 119.600 -0.019 0.000 2.123 94 M HA -0.060 4.421 4.480 0.000 0.000 0.263 94 M C 2.238 178.488 176.300 -0.083 0.000 1.069 94 M CA 1.395 56.648 55.300 -0.078 0.000 1.133 94 M CB -0.946 31.605 32.600 -0.082 0.000 1.356 94 M HN 0.249 nan 8.290 nan 0.000 0.415 95 A N -0.934 121.902 122.820 0.027 0.000 1.978 95 A HA -0.243 4.078 4.320 0.000 0.000 0.220 95 A C 2.104 179.593 177.584 -0.158 0.000 1.170 95 A CA 1.959 54.056 52.037 0.099 0.000 0.636 95 A CB -1.170 18.038 19.000 0.347 0.000 0.810 95 A HN 0.652 nan 8.150 nan 0.000 0.448 96 H N -1.138 117.732 119.070 -0.334 0.000 2.436 96 H HA -0.100 4.456 4.556 0.000 0.000 0.294 96 H C 2.193 177.187 175.328 -0.557 0.000 1.048 96 H CA 1.644 57.197 56.048 -0.825 0.000 1.353 96 H CB -0.487 29.082 29.762 -0.322 0.000 1.414 96 H HN 0.491 nan 8.280 nan 0.000 0.536 97 C N 0.685 119.837 119.300 -0.247 0.000 2.446 97 C HA -0.034 4.427 4.460 0.000 0.000 0.277 97 C C 2.897 177.714 174.990 -0.289 0.000 1.275 97 C CA 0.732 59.610 59.018 -0.233 0.000 1.727 97 C CB -1.233 26.386 27.740 -0.202 0.000 2.010 97 C HN 0.549 nan 8.230 nan 0.000 0.486 98 L N 0.245 121.281 121.223 -0.311 0.000 2.341 98 L HA 0.200 4.540 4.340 0.000 0.000 0.214 98 L C 2.624 179.309 176.870 -0.308 0.000 1.115 98 L CA 1.325 55.994 54.840 -0.285 0.000 0.820 98 L CB -0.653 41.276 42.059 -0.217 0.000 0.944 98 L HN 0.517 nan 8.230 nan 0.000 0.452 99 G N -1.085 107.456 108.800 -0.431 0.000 2.796 99 G HA2 0.280 4.240 3.960 0.000 0.000 0.210 99 G HA3 0.280 4.240 3.960 0.000 0.000 0.210 99 G C 1.243 175.858 174.900 -0.475 0.000 1.146 99 G CA 0.813 45.670 45.100 -0.405 0.000 0.779 99 G HN 0.378 nan 8.290 nan 0.000 0.535 100 A N -0.747 121.657 122.820 -0.694 0.000 1.853 100 A HA 0.356 4.677 4.320 0.000 0.000 0.204 100 A C 1.719 179.009 177.584 -0.491 0.000 1.724 100 A CA 0.475 52.181 52.037 -0.551 0.000 1.105 100 A CB -0.464 18.086 19.000 -0.750 0.000 1.101 100 A HN 0.120 nan 8.150 nan 0.000 0.495 101 Y N 0.841 120.757 120.300 -0.640 0.000 2.145 101 Y HA -0.271 4.279 4.550 0.000 0.000 0.286 101 Y C 2.468 178.089 175.900 -0.465 0.000 1.145 101 Y CA 2.329 60.149 58.100 -0.467 0.000 1.148 101 Y CB -0.391 37.816 38.460 -0.423 0.000 0.981 101 Y HN 0.408 nan 8.280 nan 0.000 0.507 102 C N 0.001 119.048 119.300 -0.421 0.000 2.486 102 C HA -0.017 4.443 4.460 0.000 0.000 0.279 102 C C -0.010 174.689 174.990 -0.485 0.000 1.302 102 C CA 0.770 59.445 59.018 -0.572 0.000 1.720 102 C CB -1.625 25.613 27.740 -0.837 0.000 2.030 102 C HN 0.430 nan 8.230 nan 0.000 0.490 103 P HA -0.117 nan 4.420 nan 0.000 0.218 103 P C 1.367 178.100 177.300 -0.945 0.000 1.149 103 P CA 1.285 63.971 63.100 -0.690 0.000 0.817 103 P CB -0.405 30.785 31.700 -0.850 0.000 0.785 104 N N -0.180 117.929 118.700 -0.986 0.000 2.244 104 N HA -0.110 4.630 4.740 0.000 0.000 0.183 104 N C 1.570 176.953 175.510 -0.211 0.000 1.016 104 N CA 0.935 53.640 53.050 -0.575 0.000 0.866 104 N CB -0.199 38.087 38.487 -0.334 0.000 0.980 104 N HN 0.123 nan 8.380 nan 0.000 0.430 105 I N 0.689 121.106 120.570 -0.255 0.000 2.353 105 I HA -0.191 3.979 4.170 0.000 0.000 0.248 105 I C 1.852 178.054 176.117 0.142 0.000 1.119 105 I CA 0.655 61.925 61.300 -0.051 0.000 1.417 105 I CB -0.001 37.990 38.000 -0.015 0.000 1.078 105 I HN 0.124 nan 8.210 nan 0.000 0.421 106 L N -0.740 120.529 121.223 0.076 0.000 2.341 106 L HA -0.095 4.246 4.340 0.000 0.000 0.214 106 L C 2.391 179.400 176.870 0.231 0.000 1.115 106 L CA 0.400 55.339 54.840 0.166 0.000 0.820 106 L CB -0.487 41.595 42.059 0.038 0.000 0.944 106 L HN 0.150 nan 8.230 nan 0.000 0.452 107 F N 2.406 122.382 119.950 0.043 0.000 2.091 107 F HA -0.153 4.374 4.527 0.000 0.000 0.299 107 F C -0.466 175.405 175.800 0.119 0.000 1.103 107 F CA 1.599 59.683 58.000 0.139 0.000 1.228 107 F CB -1.538 37.633 39.000 0.286 0.000 0.984 107 F HN 0.031 nan 8.300 nan 0.000 0.477 108 P HA -0.218 nan 4.420 nan 0.000 0.216 108 P C 1.320 178.407 177.300 -0.355 0.000 1.153 108 P CA 2.097 64.987 63.100 -0.350 0.000 0.858 108 P CB -0.321 31.227 31.700 -0.253 0.000 0.789 109 Y N -0.417 119.795 120.300 -0.147 0.000 2.114 109 Y HA -0.164 4.386 4.550 0.000 0.000 0.284 109 Y C 2.621 178.448 175.900 -0.121 0.000 1.143 109 Y CA 1.461 59.496 58.100 -0.109 0.000 1.135 109 Y CB -1.442 36.975 38.460 -0.072 0.000 0.980 109 Y HN -0.107 nan 8.280 nan 0.000 0.499 110 A N 0.217 123.063 122.820 0.044 0.000 1.902 110 A HA -0.218 4.102 4.320 0.000 0.000 0.217 110 A C 2.273 179.804 177.584 -0.089 0.000 1.181 110 A CA 1.769 53.809 52.037 0.006 0.000 0.623 110 A CB -0.767 18.272 19.000 0.064 0.000 0.818 110 A HN 0.453 nan 8.150 nan 0.000 0.443 111 R N -0.408 119.918 120.500 -0.290 0.000 2.083 111 R HA -0.185 4.155 4.340 0.000 0.000 0.237 111 R C 2.209 178.402 176.300 -0.180 0.000 1.137 111 R CA 1.811 57.710 56.100 -0.335 0.000 0.951 111 R CB -0.274 29.611 30.300 -0.691 0.000 0.851 111 R HN 0.537 nan 8.270 nan 0.000 0.434 112 E N 0.384 120.475 120.200 -0.181 0.000 2.106 112 E HA -0.185 4.165 4.350 0.000 0.000 0.192 112 E C 1.903 178.455 176.600 -0.080 0.000 0.984 112 E CA 1.183 57.507 56.400 -0.127 0.000 0.806 112 E CB -0.347 29.265 29.700 -0.146 0.000 0.750 112 E HN 0.463 nan 8.360 nan 0.000 0.458 113 C N 0.337 119.605 119.300 -0.053 0.000 2.429 113 C HA -0.067 4.393 4.460 0.000 0.000 0.277 113 C C 2.778 177.749 174.990 -0.032 0.000 1.262 113 C CA 0.532 59.535 59.018 -0.024 0.000 1.733 113 C CB -1.135 26.612 27.740 0.012 0.000 2.010 113 C HN 0.443 nan 8.230 nan 0.000 0.483 114 I N 0.354 120.913 120.570 -0.019 0.000 2.179 114 I HA -0.178 3.992 4.170 0.000 0.000 0.242 114 I C 2.647 178.737 176.117 -0.046 0.000 1.088 114 I CA 2.027 63.328 61.300 0.002 0.000 1.357 114 I CB -0.753 37.276 38.000 0.047 0.000 1.051 114 I HN 0.342 nan 8.210 nan 0.000 0.409 115 T N -0.365 114.158 114.554 -0.052 0.000 2.720 115 T HA -0.217 4.133 4.350 0.000 0.000 0.268 115 T C 2.112 176.751 174.700 -0.101 0.000 1.037 115 T CA 1.925 63.987 62.100 -0.064 0.000 1.144 115 T CB -0.242 68.592 68.868 -0.057 0.000 0.864 115 T HN 0.318 nan 8.240 nan 0.000 0.444 116 S N 0.415 116.053 115.700 -0.102 0.000 2.356 116 S HA -0.109 4.361 4.470 0.000 0.000 0.223 116 S C 2.146 176.629 174.600 -0.195 0.000 1.032 116 S CA 1.032 59.159 58.200 -0.121 0.000 1.005 116 S CB -0.318 62.827 63.200 -0.092 0.000 0.867 116 S HN 0.204 nan 8.310 nan 0.000 0.449 117 M N 1.152 120.617 119.600 -0.225 0.000 2.080 117 M HA -0.042 4.438 4.480 0.000 0.000 0.260 117 M C 2.277 178.149 176.300 -0.713 0.000 1.068 117 M CA 1.198 56.239 55.300 -0.430 0.000 1.109 117 M CB -1.802 30.637 32.600 -0.270 0.000 1.342 117 M HN 0.224 nan 8.290 nan 0.000 0.405 118 V N -0.237 119.391 119.914 -0.476 0.000 2.392 118 V HA -0.256 3.865 4.120 0.000 0.000 0.249 118 V C 2.695 178.629 176.094 -0.266 0.000 1.059 118 V CA 2.082 64.104 62.300 -0.463 0.000 1.051 118 V CB -1.002 30.618 31.823 -0.339 0.000 0.658 118 V HN 0.553 nan 8.190 nan 0.000 0.455 119 S N -0.295 115.279 115.700 -0.211 0.000 2.368 119 S HA -0.193 4.277 4.470 0.000 0.000 0.224 119 S C 2.170 176.665 174.600 -0.174 0.000 1.029 119 S CA 1.396 59.511 58.200 -0.142 0.000 0.988 119 S CB -0.246 62.886 63.200 -0.113 0.000 0.838 119 S HN 0.582 nan 8.310 nan 0.000 0.462 120 R N 0.046 120.398 120.500 -0.247 0.000 2.105 120 R HA -0.038 4.302 4.340 0.000 0.000 0.239 120 R C 2.435 178.612 176.300 -0.206 0.000 1.135 120 R CA 1.230 57.192 56.100 -0.229 0.000 0.967 120 R CB -0.774 29.364 30.300 -0.270 0.000 0.861 120 R HN 0.525 nan 8.270 nan 0.000 0.442 121 G N 0.416 109.047 108.800 -0.282 0.000 2.848 121 G HA2 -0.144 3.816 3.960 0.000 0.000 0.208 121 G HA3 -0.144 3.816 3.960 0.000 0.000 0.208 121 G C 0.423 175.335 174.900 0.020 0.000 1.152 121 G CA 0.811 45.932 45.100 0.034 0.000 0.789 121 G HN 0.406 nan 8.290 nan 0.000 0.531 122 T N -3.213 111.266 114.554 -0.125 0.000 4.290 122 T HA -0.237 4.113 4.350 0.000 0.000 0.334 122 T C 0.163 174.657 174.700 -0.343 0.000 0.761 122 T CA 0.639 62.576 62.100 -0.271 0.000 1.950 122 T CB -2.895 65.706 68.868 -0.446 0.000 1.898 122 T HN 0.189 nan 8.240 nan 0.000 0.906 123 F N 0.904 120.860 119.950 0.011 0.000 2.411 123 F HA 0.674 5.201 4.527 0.000 0.000 0.324 123 F C -1.594 174.232 175.800 0.045 0.000 1.086 123 F CA -2.703 55.356 58.000 0.099 0.000 1.028 123 F CB 0.624 39.743 39.000 0.199 0.000 1.284 123 F HN -0.048 nan 8.300 nan 0.000 0.501 124 P HA -0.002 nan 4.420 nan 0.000 0.267 124 P C -1.182 176.218 177.300 0.167 0.000 1.200 124 P CA -0.251 62.963 63.100 0.190 0.000 0.772 124 P CB 0.422 32.246 31.700 0.207 0.000 0.855 125 Q N 1.630 121.490 119.800 0.100 0.000 2.348 125 Q HA 0.084 4.424 4.340 0.000 0.000 0.331 125 Q C -1.096 174.965 176.000 0.102 0.000 1.099 125 Q CA 0.927 56.774 55.803 0.073 0.000 1.021 125 Q CB -0.163 28.605 28.738 0.050 0.000 1.166 125 Q HN 0.275 nan 8.270 nan 0.000 0.393 126 L N 4.933 126.207 121.223 0.084 0.000 2.415 126 L HA 0.514 4.854 4.340 0.000 0.000 0.268 126 L C -1.714 175.199 176.870 0.071 0.000 0.984 126 L CA -0.119 54.786 54.840 0.110 0.000 0.853 126 L CB 1.386 43.543 42.059 0.163 0.000 1.215 126 L HN 0.631 nan 8.230 nan 0.000 0.419 127 N N 6.098 124.840 118.700 0.070 0.000 2.476 127 N HA 0.409 5.149 4.740 0.000 0.000 0.257 127 N C -0.908 174.651 175.510 0.081 0.000 0.970 127 N CA -0.429 52.653 53.050 0.053 0.000 0.938 127 N CB 2.293 40.803 38.487 0.040 0.000 1.144 127 N HN 0.558 nan 8.380 nan 0.000 0.500 128 L N 1.706 122.986 121.223 0.096 0.000 2.462 128 L HA 0.191 4.531 4.340 0.000 0.000 0.272 128 L C 1.209 178.205 176.870 0.210 0.000 1.166 128 L CA -0.337 54.605 54.840 0.170 0.000 0.880 128 L CB 0.260 42.465 42.059 0.244 0.000 1.142 128 L HN 0.399 nan 8.230 nan 0.000 0.473 129 A N 5.928 128.843 122.820 0.159 0.000 2.445 129 A HA 0.400 4.720 4.320 0.000 0.000 0.242 129 A C -2.093 175.579 177.584 0.146 0.000 1.075 129 A CA -1.017 51.091 52.037 0.118 0.000 0.777 129 A CB -0.451 18.580 19.000 0.051 0.000 1.013 129 A HN 0.516 nan 8.150 nan 0.000 0.493 130 P HA 0.211 nan 4.420 nan 0.000 0.265 130 P C -0.832 176.335 177.300 -0.220 0.000 1.187 130 P CA 0.093 63.229 63.100 0.060 0.000 0.766 130 P CB 0.507 32.245 31.700 0.064 0.000 0.820 131 V N 3.580 123.151 119.914 -0.572 0.000 2.459 131 V HA 0.261 4.381 4.120 0.000 0.000 0.295 131 V C 0.345 176.067 176.094 -0.620 0.000 1.029 131 V CA -0.581 61.263 62.300 -0.760 0.000 0.874 131 V CB 1.585 32.591 31.823 -1.361 0.000 0.985 131 V HN 0.496 nan 8.190 nan 0.000 0.438 132 N N 3.701 122.142 118.700 -0.432 0.000 2.602 132 N HA 0.239 4.979 4.740 0.000 0.000 0.238 132 N C 0.485 175.838 175.510 -0.261 0.000 1.084 132 N CA -0.145 52.765 53.050 -0.232 0.000 0.952 132 N CB 0.249 38.665 38.487 -0.119 0.000 1.244 132 N HN 0.510 nan 8.380 nan 0.000 0.512 133 F N 0.799 120.677 119.950 -0.119 0.000 2.293 133 F HA -0.056 4.471 4.527 0.000 0.000 0.300 133 F C 1.829 177.613 175.800 -0.027 0.000 1.086 133 F CA 0.518 58.457 58.000 -0.102 0.000 1.375 133 F CB 0.224 39.127 39.000 -0.160 0.000 1.045 133 F HN 0.358 nan 8.300 nan 0.000 0.516 134 D N 0.285 120.780 120.400 0.159 0.000 2.117 134 D HA -0.141 4.499 4.640 0.000 0.000 0.197 134 D C 2.375 178.794 176.300 0.199 0.000 0.987 134 D CA 1.420 55.543 54.000 0.204 0.000 0.829 134 D CB -0.469 40.453 40.800 0.204 0.000 0.961 134 D HN 0.245 nan 8.370 nan 0.000 0.460 135 A N 0.624 123.503 122.820 0.098 0.000 1.898 135 A HA -0.083 4.237 4.320 0.000 0.000 0.216 135 A C 2.398 180.019 177.584 0.063 0.000 1.181 135 A CA 0.744 52.817 52.037 0.060 0.000 0.620 135 A CB -0.737 18.264 19.000 0.001 0.000 0.819 135 A HN 0.194 nan 8.150 nan 0.000 0.442 136 L N -2.065 119.184 121.223 0.042 0.000 2.131 136 L HA -0.150 4.190 4.340 0.000 0.000 0.210 136 L C 2.438 179.401 176.870 0.155 0.000 1.092 136 L CA 1.303 56.172 54.840 0.048 0.000 0.759 136 L CB -0.420 41.625 42.059 -0.024 0.000 0.903 136 L HN 0.500 nan 8.230 nan 0.000 0.435 137 F N 0.142 120.123 119.950 0.052 0.000 2.206 137 F HA -0.170 4.357 4.527 0.000 0.000 0.298 137 F C 2.404 178.289 175.800 0.142 0.000 1.090 137 F CA 1.139 59.194 58.000 0.092 0.000 1.323 137 F CB -0.057 38.978 39.000 0.058 0.000 1.028 137 F HN -0.009 nan 8.300 nan 0.000 0.492 138 M N -0.123 119.532 119.600 0.093 0.000 2.460 138 M HA -0.157 4.324 4.480 0.000 0.000 0.263 138 M C 1.291 177.566 176.300 -0.042 0.000 1.071 138 M CA 1.172 56.468 55.300 -0.006 0.000 1.096 138 M CB -1.591 31.044 32.600 0.058 0.000 1.408 138 M HN 0.335 nan 8.290 nan 0.000 0.463 139 N N -1.396 117.302 118.700 -0.003 0.000 2.356 139 N HA -0.073 4.667 4.740 0.000 0.000 0.178 139 N C 1.424 176.946 175.510 0.019 0.000 1.075 139 N CA 0.108 53.160 53.050 0.003 0.000 0.889 139 N CB 0.189 38.690 38.487 0.023 0.000 0.999 139 N HN 0.199 nan 8.380 nan 0.000 0.464 140 Y N 2.258 122.468 120.300 -0.150 0.000 2.373 140 Y HA 0.100 4.650 4.550 0.000 0.000 0.293 140 Y C 0.724 176.507 175.900 -0.196 0.000 1.129 140 Y CA 0.672 58.680 58.100 -0.154 0.000 1.226 140 Y CB 0.010 38.364 38.460 -0.176 0.000 1.000 140 Y HN -0.120 nan 8.280 nan 0.000 0.549 141 L N 0.000 121.077 121.223 -0.243 0.000 2.949 141 L HA 0.000 4.340 4.340 0.000 0.000 0.249 141 L CA 0.000 54.678 54.840 -0.270 0.000 0.813 141 L CB 0.000 41.895 42.059 -0.273 0.000 0.961 141 L HN 0.000 nan 8.230 nan 0.000 0.502