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 2cu5_1_B DATA FIRST_RESID 3 DATA SEQUENCE GVVRLEVPTP EEGFVNITRK VEAALSGHTG LVYLFVPHTT CGLTVQEGAD DATA SEQUENCE PTVAQDLLGR LAELAPRHRP QDRHLEGNSH AHLKSLLTGV HLLLLAEKGR DATA SEQUENCE LRLGRWQQVF LAEFDGPRVR EVWVRLL 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 3 G C 0.000 174.855 174.900 -0.075 0.000 0.946 3 G CA 0.000 45.052 45.100 -0.080 0.000 0.502 4 V N -1.529 118.324 119.914 -0.101 0.000 2.876 4 V HA 0.903 5.024 4.120 0.001 0.000 0.312 4 V C -0.634 175.417 176.094 -0.072 0.000 1.085 4 V CA -1.182 61.075 62.300 -0.073 0.000 0.945 4 V CB 2.122 33.879 31.823 -0.110 0.000 1.017 4 V HN 0.104 nan 8.190 nan 0.000 0.428 5 V N 4.004 123.912 119.914 -0.011 0.000 2.472 5 V HA 0.597 4.717 4.120 0.001 0.000 0.290 5 V C 0.265 176.392 176.094 0.055 0.000 1.037 5 V CA -0.523 61.780 62.300 0.004 0.000 0.908 5 V CB 1.518 33.349 31.823 0.014 0.000 0.985 5 V HN 0.976 nan 8.190 nan 0.000 0.454 6 R N 4.496 125.029 120.500 0.055 0.000 2.393 6 R HA 0.684 5.024 4.340 0.001 0.000 0.310 6 R C -1.194 175.179 176.300 0.122 0.000 0.968 6 R CA -0.536 55.651 56.100 0.145 0.000 0.867 6 R CB 1.459 31.840 30.300 0.134 0.000 1.124 6 R HN 0.579 nan 8.270 nan 0.000 0.450 7 L N 2.640 123.948 121.223 0.141 0.000 2.317 7 L HA 0.395 4.736 4.340 0.001 0.000 0.281 7 L C -0.008 176.915 176.870 0.089 0.000 1.024 7 L CA -0.870 54.023 54.840 0.088 0.000 0.810 7 L CB 1.547 43.645 42.059 0.065 0.000 1.240 7 L HN 0.375 nan 8.230 nan 0.000 0.427 8 E N 3.435 123.672 120.200 0.061 0.000 2.055 8 E HA 0.321 4.671 4.350 0.001 0.000 0.274 8 E C -0.932 175.683 176.600 0.024 0.000 0.949 8 E CA -0.392 56.039 56.400 0.051 0.000 0.775 8 E CB 2.089 31.815 29.700 0.045 0.000 1.097 8 E HN 0.176 nan 8.360 nan 0.000 0.404 9 V N 5.968 125.887 119.914 0.009 0.000 2.347 9 V HA 0.287 4.407 4.120 0.001 0.000 0.280 9 V C -2.012 174.060 176.094 -0.037 0.000 1.021 9 V CA -1.883 60.408 62.300 -0.014 0.000 0.847 9 V CB 1.543 33.350 31.823 -0.025 0.000 0.990 9 V HN 0.446 nan 8.190 nan 0.000 0.444 10 P HA 0.326 nan 4.420 nan 0.000 0.279 10 P C -0.438 176.831 177.300 -0.052 0.000 1.239 10 P CA 0.087 63.165 63.100 -0.037 0.000 0.789 10 P CB 1.376 33.063 31.700 -0.020 0.000 0.933 11 T N -0.205 114.307 114.554 -0.071 0.000 2.896 11 T HA 0.710 5.060 4.350 0.001 0.000 0.297 11 T C -2.845 171.812 174.700 -0.072 0.000 1.108 11 T CA -2.227 59.821 62.100 -0.088 0.000 1.004 11 T CB 1.819 70.601 68.868 -0.143 0.000 1.159 11 T HN 0.220 nan 8.240 nan 0.000 0.499 12 P HA 0.439 nan 4.420 nan 0.000 0.301 12 P C 0.534 177.801 177.300 -0.056 0.000 1.309 12 P CA -0.473 62.598 63.100 -0.048 0.000 0.782 12 P CB 1.262 32.943 31.700 -0.032 0.000 1.282 13 E N -0.255 119.927 120.200 -0.031 0.000 2.097 13 E HA -0.172 4.178 4.350 0.001 0.000 0.196 13 E C 0.290 176.876 176.600 -0.024 0.000 1.000 13 E CA 1.453 57.842 56.400 -0.018 0.000 0.804 13 E CB 0.074 29.777 29.700 0.005 0.000 0.740 13 E HN 0.595 nan 8.360 nan 0.000 0.454 14 E N -1.532 118.649 120.200 -0.031 0.000 2.378 14 E HA 0.592 4.942 4.350 0.001 0.000 0.283 14 E C -0.471 176.085 176.600 -0.073 0.000 0.979 14 E CA -0.677 55.693 56.400 -0.051 0.000 0.795 14 E CB 2.055 31.785 29.700 0.051 0.000 1.221 14 E HN 0.088 nan 8.360 nan 0.000 0.428 15 G N 1.139 109.827 108.800 -0.188 0.000 2.328 15 G HA2 0.331 4.292 3.960 0.001 0.000 0.299 15 G HA3 0.331 4.292 3.960 0.001 0.000 0.299 15 G C -1.890 172.827 174.900 -0.304 0.000 1.435 15 G CA -1.148 43.876 45.100 -0.128 0.000 0.865 15 G HN 0.261 nan 8.290 nan 0.000 0.601 16 F N 1.002 120.822 119.950 -0.216 0.000 2.375 16 F HA 0.467 4.993 4.527 -0.001 0.000 0.362 16 F C 0.803 176.577 175.800 -0.044 0.000 1.129 16 F CA -0.558 57.265 58.000 -0.296 0.000 1.154 16 F CB 1.713 40.245 39.000 -0.781 0.000 1.205 16 F HN 0.190 nan 8.300 nan 0.000 0.513 17 V N 3.942 123.956 119.914 0.167 0.000 2.385 17 V HA 0.111 4.231 4.120 0.001 0.000 0.269 17 V C 0.343 176.655 176.094 0.362 0.000 1.043 17 V CA -0.880 61.541 62.300 0.203 0.000 0.906 17 V CB 0.758 32.604 31.823 0.038 0.000 0.995 17 V HN 0.575 nan 8.190 nan 0.000 0.467 18 N N 5.354 124.261 118.700 0.345 0.000 2.416 18 N HA 0.132 4.872 4.740 0.001 0.000 0.265 18 N C 0.447 175.937 175.510 -0.034 0.000 1.195 18 N CA -0.090 52.987 53.050 0.044 0.000 0.943 18 N CB 0.781 39.283 38.487 0.024 0.000 1.115 18 N HN 0.781 nan 8.380 nan 0.000 0.481 19 I N 0.344 120.856 120.570 -0.096 0.000 3.927 19 I HA 0.195 4.365 4.170 0.001 0.000 0.332 19 I C 0.800 176.866 176.117 -0.084 0.000 1.485 19 I CA -0.430 60.833 61.300 -0.062 0.000 1.131 19 I CB 0.050 38.028 38.000 -0.037 0.000 1.092 19 I HN 0.121 nan 8.210 nan 0.000 0.410 20 T N 1.313 115.785 114.554 -0.137 0.000 2.652 20 T HA -0.126 4.224 4.350 0.001 0.000 0.267 20 T C 1.972 176.631 174.700 -0.068 0.000 1.039 20 T CA 1.818 63.847 62.100 -0.119 0.000 1.153 20 T CB -0.241 68.531 68.868 -0.159 0.000 0.863 20 T HN 0.455 nan 8.240 nan 0.000 0.428 21 R N 0.753 121.218 120.500 -0.057 0.000 2.092 21 R HA 0.047 4.388 4.340 0.001 0.000 0.231 21 R C 2.610 178.898 176.300 -0.020 0.000 1.119 21 R CA 0.954 57.033 56.100 -0.034 0.000 0.970 21 R CB -0.105 30.179 30.300 -0.027 0.000 0.864 21 R HN 0.382 nan 8.270 nan 0.000 0.440 22 K N 0.186 120.575 120.400 -0.019 0.000 2.057 22 K HA -0.090 4.231 4.320 0.001 0.000 0.207 22 K C 2.045 178.644 176.600 -0.001 0.000 1.049 22 K CA 1.231 57.514 56.287 -0.006 0.000 0.931 22 K CB -0.033 32.465 32.500 -0.004 0.000 0.714 22 K HN -0.003 nan 8.250 nan 0.000 0.440 23 V N 1.818 121.728 119.914 -0.008 0.000 2.358 23 V HA -0.221 3.899 4.120 0.001 0.000 0.246 23 V C 1.923 178.022 176.094 0.008 0.000 1.047 23 V CA 1.746 64.048 62.300 0.003 0.000 1.035 23 V CB -0.392 31.427 31.823 -0.006 0.000 0.658 23 V HN 0.334 nan 8.190 nan 0.000 0.452 24 E N 0.383 120.582 120.200 -0.001 0.000 2.110 24 E HA -0.170 4.180 4.350 0.001 0.000 0.193 24 E C 2.308 178.915 176.600 0.011 0.000 0.988 24 E CA 1.202 57.606 56.400 0.006 0.000 0.804 24 E CB -0.316 29.380 29.700 -0.006 0.000 0.745 24 E HN 0.604 nan 8.360 nan 0.000 0.458 25 A N 1.512 124.335 122.820 0.006 0.000 1.933 25 A HA -0.078 4.242 4.320 0.001 0.000 0.218 25 A C 2.353 179.945 177.584 0.012 0.000 1.175 25 A CA 1.550 53.592 52.037 0.008 0.000 0.628 25 A CB -0.455 18.548 19.000 0.005 0.000 0.814 25 A HN 0.279 nan 8.150 nan 0.000 0.444 26 A N -0.697 122.132 122.820 0.014 0.000 2.168 26 A HA 0.207 4.527 4.320 0.001 0.000 0.215 26 A C 1.947 179.538 177.584 0.013 0.000 1.152 26 A CA 0.879 52.925 52.037 0.014 0.000 0.716 26 A CB -0.422 18.588 19.000 0.018 0.000 0.794 26 A HN 0.470 nan 8.150 nan 0.000 0.465 27 L N -1.180 120.059 121.223 0.026 0.000 2.240 27 L HA -0.020 4.320 4.340 0.001 0.000 0.211 27 L C 0.895 177.803 176.870 0.063 0.000 1.106 27 L CA 0.570 55.440 54.840 0.050 0.000 0.793 27 L CB -0.368 41.740 42.059 0.081 0.000 0.927 27 L HN 0.311 nan 8.230 nan 0.000 0.446 28 S N 0.554 116.279 115.700 0.042 0.000 3.559 28 S HA -0.211 4.260 4.470 0.001 0.000 0.369 28 S C 1.191 175.823 174.600 0.053 0.000 0.987 28 S CA 0.649 58.871 58.200 0.038 0.000 1.187 28 S CB -1.551 61.666 63.200 0.028 0.000 0.914 28 S HN 0.857 nan 8.310 nan 0.000 0.480 29 G N -0.454 108.381 108.800 0.057 0.000 2.157 29 G HA2 -0.316 3.645 3.960 0.001 0.000 0.248 29 G HA3 -0.316 3.645 3.960 0.001 0.000 0.248 29 G C -0.082 174.861 174.900 0.071 0.000 0.979 29 G CA 0.447 45.577 45.100 0.049 0.000 0.650 29 G HN 1.013 nan 8.290 nan 0.000 0.529 30 H N 1.005 120.078 119.070 0.005 0.000 2.897 30 H HA 0.528 5.085 4.556 0.001 0.000 0.347 30 H C 0.261 175.594 175.328 0.008 0.000 1.068 30 H CA 1.709 57.762 56.048 0.008 0.000 1.426 30 H CB 0.642 30.412 29.762 0.014 0.000 1.410 30 H HN 0.080 nan 8.280 nan 0.000 0.597 31 T N 3.799 117.961 114.554 -0.654 0.000 2.812 31 T HA 0.614 4.964 4.350 0.001 0.000 0.282 31 T C -0.296 174.042 174.700 -0.603 0.000 0.990 31 T CA 0.117 61.959 62.100 -0.429 0.000 0.960 31 T CB 1.159 69.886 68.868 -0.235 0.000 0.948 31 T HN 1.029 nan 8.240 nan 0.000 0.438 32 G N 1.981 110.630 108.800 -0.252 0.000 2.359 32 G HA2 0.148 4.109 3.960 0.001 0.000 0.303 32 G HA3 0.148 4.109 3.960 0.001 0.000 0.303 32 G C -1.638 173.300 174.900 0.064 0.000 1.293 32 G CA -1.209 43.841 45.100 -0.084 0.000 0.964 32 G HN 0.750 nan 8.290 nan 0.000 0.531 33 L N -0.106 121.182 121.223 0.107 0.000 2.397 33 L HA 0.553 4.893 4.340 0.001 0.000 0.271 33 L C 0.255 177.230 176.870 0.175 0.000 1.148 33 L CA -0.655 54.260 54.840 0.124 0.000 0.825 33 L CB 1.216 43.338 42.059 0.106 0.000 1.117 33 L HN 0.392 nan 8.230 nan 0.000 0.456 34 V N 2.932 122.944 119.914 0.163 0.000 2.487 34 V HA 0.252 4.373 4.120 0.001 0.000 0.298 34 V C -0.881 175.338 176.094 0.209 0.000 1.028 34 V CA -0.722 61.680 62.300 0.170 0.000 0.860 34 V CB 1.653 33.557 31.823 0.134 0.000 0.991 34 V HN 0.455 nan 8.190 nan 0.000 0.427 35 Y N 5.881 126.239 120.300 0.097 0.000 2.330 35 Y HA 0.755 5.306 4.550 0.001 0.000 0.336 35 Y C -0.809 175.188 175.900 0.161 0.000 1.036 35 Y CA -0.719 57.460 58.100 0.132 0.000 1.125 35 Y CB 1.177 39.707 38.460 0.117 0.000 1.194 35 Y HN 0.534 nan 8.280 nan 0.000 0.469 36 L N 7.481 128.470 121.223 -0.391 0.000 2.386 36 L HA 0.561 4.902 4.340 0.001 0.000 0.271 36 L C -1.449 175.163 176.870 -0.430 0.000 0.993 36 L CA -0.932 53.732 54.840 -0.294 0.000 0.819 36 L CB 2.118 44.109 42.059 -0.113 0.000 1.294 36 L HN 0.690 nan 8.230 nan 0.000 0.414 37 F N 2.991 122.694 119.950 -0.411 0.000 2.596 37 F HA 0.615 5.143 4.527 0.002 0.000 0.311 37 F C -1.017 174.573 175.800 -0.350 0.000 1.116 37 F CA -0.859 56.938 58.000 -0.338 0.000 0.957 37 F CB 1.756 40.606 39.000 -0.250 0.000 1.250 37 F HN 0.116 nan 8.300 nan 0.000 0.444 38 V N 4.346 123.634 119.914 -1.042 0.000 2.370 38 V HA 0.590 4.710 4.120 0.001 0.000 0.283 38 V C -2.494 172.710 176.094 -1.483 0.000 1.023 38 V CA -1.899 59.843 62.300 -0.930 0.000 0.857 38 V CB 1.185 32.751 31.823 -0.428 0.000 0.985 38 V HN 0.670 nan 8.190 nan 0.000 0.443 39 P HA 0.278 nan 4.420 nan 0.000 0.226 39 P C -0.464 176.211 177.300 -1.040 0.000 1.758 39 P CA 0.442 62.803 63.100 -1.230 0.000 0.896 39 P CB -0.386 30.558 31.700 -1.260 0.000 1.784 40 H N -0.692 118.113 119.070 -0.441 0.000 2.928 40 H HA 0.300 4.857 4.556 0.002 0.000 0.371 40 H C 0.989 176.184 175.328 -0.222 0.000 1.186 40 H CA -0.366 55.522 56.048 -0.267 0.000 1.134 40 H CB 1.855 31.460 29.762 -0.261 0.000 1.824 40 H HN -0.064 nan 8.280 nan 0.000 0.554 41 T N -3.341 111.197 114.554 -0.026 0.000 3.044 41 T HA 0.010 4.360 4.350 0.001 0.000 0.260 41 T C 0.959 175.522 174.700 -0.228 0.000 1.019 41 T CA 0.455 62.519 62.100 -0.060 0.000 0.921 41 T CB -0.244 68.672 68.868 0.080 0.000 1.053 41 T HN 0.616 nan 8.240 nan 0.000 0.533 42 T N -0.236 114.171 114.554 -0.244 0.000 3.252 42 T HA 0.484 4.834 4.350 0.001 0.000 0.286 42 T C 0.482 175.121 174.700 -0.100 0.000 1.013 42 T CA -0.226 61.704 62.100 -0.284 0.000 0.914 42 T CB -1.073 67.568 68.868 -0.378 0.000 1.131 42 T HN 0.725 nan 8.240 nan 0.000 0.529 43 C N -1.240 118.001 119.300 -0.098 0.000 3.291 43 C HA 1.041 5.501 4.460 0.001 0.000 0.316 43 C C 0.306 175.208 174.990 -0.148 0.000 1.391 43 C CA -0.453 58.427 59.018 -0.229 0.000 1.394 43 C CB 1.410 28.945 27.740 -0.342 0.000 1.744 43 C HN 0.627 nan 8.230 nan 0.000 0.461 44 G N -0.226 108.419 108.800 -0.259 0.000 2.788 44 G HA2 0.738 4.699 3.960 0.001 0.000 0.293 44 G HA3 0.738 4.699 3.960 0.001 0.000 0.293 44 G C -2.173 172.635 174.900 -0.153 0.000 1.392 44 G CA -0.898 44.129 45.100 -0.122 0.000 0.810 44 G HN 0.948 nan 8.290 nan 0.000 0.508 45 L N 0.204 121.379 121.223 -0.079 0.000 2.385 45 L HA 0.772 5.112 4.340 0.001 0.000 0.273 45 L C -0.145 176.737 176.870 0.020 0.000 0.990 45 L CA -0.598 54.213 54.840 -0.049 0.000 0.821 45 L CB 2.545 44.553 42.059 -0.085 0.000 1.279 45 L HN 0.693 nan 8.230 nan 0.000 0.412 46 T N 1.691 116.306 114.554 0.101 0.000 2.802 46 T HA 0.603 4.953 4.350 0.001 0.000 0.311 46 T C -1.689 173.140 174.700 0.216 0.000 1.405 46 T CA -0.326 61.870 62.100 0.161 0.000 1.016 46 T CB 1.901 70.918 68.868 0.249 0.000 1.352 46 T HN 0.154 nan 8.240 nan 0.000 0.498 47 V N 4.205 124.224 119.914 0.174 0.000 2.409 47 V HA 0.721 4.841 4.120 0.001 0.000 0.291 47 V C -0.291 175.930 176.094 0.213 0.000 1.020 47 V CA -0.494 61.899 62.300 0.156 0.000 0.848 47 V CB 1.455 33.320 31.823 0.070 0.000 0.990 47 V HN 0.796 nan 8.190 nan 0.000 0.430 48 Q N 1.680 121.673 119.800 0.322 0.000 2.814 48 Q HA 0.403 4.743 4.340 0.001 0.000 0.322 48 Q C -0.842 175.355 176.000 0.328 0.000 0.888 48 Q CA -0.790 55.172 55.803 0.266 0.000 0.768 48 Q CB 2.228 31.050 28.738 0.140 0.000 1.443 48 Q HN 0.846 nan 8.270 nan 0.000 0.497 49 E N -0.517 119.802 120.200 0.199 0.000 2.344 49 E HA 0.332 4.682 4.350 0.001 0.000 0.270 49 E C 0.240 177.009 176.600 0.280 0.000 1.021 49 E CA 0.428 56.954 56.400 0.209 0.000 0.887 49 E CB 0.537 30.306 29.700 0.115 0.000 0.997 49 E HN 0.728 nan 8.360 nan 0.000 0.429 50 G N 3.062 112.054 108.800 0.320 0.000 2.798 50 G HA2 -0.010 3.950 3.960 0.001 0.000 0.200 50 G HA3 -0.010 3.950 3.960 0.001 0.000 0.200 50 G C 1.298 176.329 174.900 0.219 0.000 1.092 50 G CA 0.600 45.946 45.100 0.411 0.000 0.800 50 G HN 0.619 nan 8.290 nan 0.000 0.566 51 A N 0.373 123.294 122.820 0.169 0.000 2.042 51 A HA -0.052 4.268 4.320 0.001 0.000 0.222 51 A C 1.202 178.846 177.584 0.100 0.000 1.167 51 A CA 1.608 53.721 52.037 0.128 0.000 0.649 51 A CB -0.280 18.807 19.000 0.145 0.000 0.809 51 A HN 0.305 nan 8.150 nan 0.000 0.457 52 D N -0.921 119.533 120.400 0.090 0.000 2.396 52 D HA 0.252 4.892 4.640 0.001 0.000 0.225 52 D C -1.375 174.932 176.300 0.011 0.000 1.121 52 D CA -2.277 51.748 54.000 0.042 0.000 0.853 52 D CB 1.225 42.037 40.800 0.021 0.000 1.043 52 D HN 0.099 nan 8.370 nan 0.000 0.500 53 P HA -0.187 nan 4.420 nan 0.000 0.218 53 P C 1.197 178.472 177.300 -0.042 0.000 1.148 53 P CA 1.269 64.363 63.100 -0.010 0.000 0.822 53 P CB -0.079 31.625 31.700 0.007 0.000 0.784 54 T N -2.858 111.674 114.554 -0.037 0.000 2.962 54 T HA -0.057 4.294 4.350 0.001 0.000 0.270 54 T C 1.910 176.562 174.700 -0.081 0.000 1.088 54 T CA 0.891 62.963 62.100 -0.047 0.000 1.127 54 T CB -1.331 67.516 68.868 -0.035 0.000 0.883 54 T HN -0.098 nan 8.240 nan 0.000 0.493 55 V N 2.211 122.062 119.914 -0.105 0.000 2.270 55 V HA -0.053 4.068 4.120 0.001 0.000 0.245 55 V C 3.293 179.227 176.094 -0.267 0.000 1.043 55 V CA 1.707 63.912 62.300 -0.157 0.000 1.014 55 V CB -1.499 30.235 31.823 -0.148 0.000 0.645 55 V HN 0.670 nan 8.190 nan 0.000 0.447 56 A N -0.681 121.923 122.820 -0.360 0.000 1.940 56 A HA -0.294 4.026 4.320 0.001 0.000 0.219 56 A C 2.171 179.630 177.584 -0.209 0.000 1.176 56 A CA 2.028 53.733 52.037 -0.553 0.000 0.631 56 A CB -0.499 18.210 19.000 -0.484 0.000 0.814 56 A HN 0.671 nan 8.150 nan 0.000 0.446 57 Q N -0.480 119.258 119.800 -0.105 0.000 2.050 57 Q HA -0.201 4.139 4.340 0.001 0.000 0.202 57 Q C 1.514 177.504 176.000 -0.017 0.000 0.980 57 Q CA 1.545 57.333 55.803 -0.025 0.000 0.840 57 Q CB -0.307 28.418 28.738 -0.021 0.000 0.898 57 Q HN 0.575 nan 8.270 nan 0.000 0.424 58 D N 0.602 120.971 120.400 -0.051 0.000 2.178 58 D HA -0.089 4.552 4.640 0.001 0.000 0.202 58 D C 1.916 178.202 176.300 -0.023 0.000 0.974 58 D CA 0.778 54.757 54.000 -0.035 0.000 0.841 58 D CB -0.096 40.675 40.800 -0.049 0.000 0.953 58 D HN 0.173 nan 8.370 nan 0.000 0.478 59 L N 0.026 121.210 121.223 -0.064 0.000 2.017 59 L HA -0.133 4.207 4.340 0.001 0.000 0.208 59 L C 2.463 179.427 176.870 0.156 0.000 1.073 59 L CA 0.764 55.600 54.840 -0.007 0.000 0.745 59 L CB -0.340 41.594 42.059 -0.207 0.000 0.894 59 L HN 0.057 nan 8.230 nan 0.000 0.432 60 L N -0.672 120.687 121.223 0.228 0.000 2.093 60 L HA -0.113 4.227 4.340 0.001 0.000 0.208 60 L C 2.652 179.596 176.870 0.124 0.000 1.085 60 L CA 1.253 56.245 54.840 0.254 0.000 0.755 60 L CB -1.027 41.182 42.059 0.250 0.000 0.904 60 L HN 0.309 nan 8.230 nan 0.000 0.435 61 G N -0.153 108.692 108.800 0.076 0.000 2.421 61 G HA2 -0.227 3.734 3.960 0.001 0.000 0.216 61 G HA3 -0.227 3.734 3.960 0.001 0.000 0.216 61 G C 1.743 176.661 174.900 0.031 0.000 1.171 61 G CA 0.434 45.559 45.100 0.042 0.000 0.775 61 G HN 0.270 nan 8.290 nan 0.000 0.543 62 R N -0.293 120.224 120.500 0.028 0.000 2.092 62 R HA 0.169 4.509 4.340 0.001 0.000 0.231 62 R C 2.611 178.919 176.300 0.014 0.000 1.119 62 R CA 0.574 56.683 56.100 0.016 0.000 0.970 62 R CB -0.399 29.907 30.300 0.011 0.000 0.864 62 R HN 0.300 nan 8.270 nan 0.000 0.440 63 L N 0.153 121.393 121.223 0.029 0.000 2.083 63 L HA -0.136 4.205 4.340 0.001 0.000 0.209 63 L C 2.575 179.431 176.870 -0.025 0.000 1.083 63 L CA 1.080 55.915 54.840 -0.009 0.000 0.752 63 L CB -0.473 41.581 42.059 -0.009 0.000 0.899 63 L HN 0.260 nan 8.230 nan 0.000 0.433 64 A N -0.285 122.540 122.820 0.007 0.000 1.969 64 A HA -0.197 4.124 4.320 0.001 0.000 0.218 64 A C 2.140 179.717 177.584 -0.012 0.000 1.169 64 A CA 1.436 53.474 52.037 0.002 0.000 0.635 64 A CB -0.305 18.703 19.000 0.014 0.000 0.810 64 A HN 0.443 nan 8.150 nan 0.000 0.445 65 E N -0.327 119.870 120.200 -0.006 0.000 2.107 65 E HA -0.056 4.295 4.350 0.001 0.000 0.191 65 E C 1.820 178.413 176.600 -0.012 0.000 0.982 65 E CA 0.854 57.250 56.400 -0.007 0.000 0.809 65 E CB -0.181 29.517 29.700 -0.003 0.000 0.756 65 E HN 0.617 nan 8.360 nan 0.000 0.459 66 L N -0.065 121.148 121.223 -0.016 0.000 2.179 66 L HA 0.015 4.356 4.340 0.001 0.000 0.208 66 L C 1.059 177.913 176.870 -0.027 0.000 1.096 66 L CA 0.382 55.209 54.840 -0.021 0.000 0.779 66 L CB 0.181 42.224 42.059 -0.027 0.000 0.922 66 L HN -0.022 nan 8.230 nan 0.000 0.443 67 A N -0.088 122.713 122.820 -0.032 0.000 3.030 67 A HA 0.506 4.826 4.320 0.001 0.000 0.335 67 A C -2.514 175.067 177.584 -0.004 0.000 1.089 67 A CA -1.208 50.816 52.037 -0.021 0.000 0.807 67 A CB -0.112 18.854 19.000 -0.057 0.000 1.099 67 A HN -0.109 nan 8.150 nan 0.000 0.474 68 P HA 0.115 nan 4.420 nan 0.000 0.266 68 P C 0.850 178.060 177.300 -0.150 0.000 1.195 68 P CA 0.015 63.075 63.100 -0.066 0.000 0.768 68 P CB 0.668 32.349 31.700 -0.032 0.000 0.838 69 R N 1.413 121.694 120.500 -0.365 0.000 2.075 69 R HA -0.075 4.265 4.340 0.001 0.000 0.232 69 R C 0.544 176.485 176.300 -0.598 0.000 1.126 69 R CA 1.131 56.783 56.100 -0.746 0.000 0.963 69 R CB -0.224 29.453 30.300 -1.038 0.000 0.858 69 R HN 0.645 nan 8.270 nan 0.000 0.435 70 H N 0.460 119.469 119.070 -0.102 0.000 2.690 70 H HA 0.237 4.792 4.556 -0.001 0.000 0.280 70 H C -0.661 174.652 175.328 -0.026 0.000 1.138 70 H CA -0.308 55.709 56.048 -0.052 0.000 1.241 70 H CB 0.555 30.287 29.762 -0.050 0.000 1.394 70 H HN 0.040 nan 8.280 nan 0.000 0.489 71 R N 4.383 124.921 120.500 0.064 0.000 2.360 71 R HA 0.276 4.616 4.340 0.001 0.000 0.318 71 R C -2.018 174.312 176.300 0.050 0.000 0.950 71 R CA -1.644 54.484 56.100 0.046 0.000 0.837 71 R CB 1.205 31.523 30.300 0.031 0.000 1.165 71 R HN 0.183 nan 8.270 nan 0.000 0.458 72 P HA -0.182 nan 4.420 nan 0.000 0.216 72 P C 0.310 177.626 177.300 0.028 0.000 1.153 72 P CA 1.277 64.396 63.100 0.031 0.000 0.858 72 P CB 0.327 32.040 31.700 0.021 0.000 0.789 73 Q N -0.986 118.829 119.800 0.025 0.000 2.488 73 Q HA -0.013 4.327 4.340 0.001 0.000 0.211 73 Q C 0.265 176.283 176.000 0.029 0.000 0.967 73 Q CA 0.511 56.327 55.803 0.023 0.000 0.926 73 Q CB -0.775 27.974 28.738 0.017 0.000 0.992 73 Q HN 0.308 nan 8.270 nan 0.000 0.506 74 D N 0.159 120.582 120.400 0.040 0.000 2.488 74 D HA -0.008 4.632 4.640 0.001 0.000 0.238 74 D C 0.612 176.945 176.300 0.055 0.000 1.138 74 D CA 0.388 54.421 54.000 0.055 0.000 0.873 74 D CB 0.747 41.591 40.800 0.074 0.000 1.183 74 D HN 0.112 nan 8.370 nan 0.000 0.458 75 R N 0.838 121.377 120.500 0.065 0.000 2.307 75 R HA 0.015 4.356 4.340 0.001 0.000 0.200 75 R C 0.263 176.619 176.300 0.093 0.000 0.893 75 R CA -0.271 55.865 56.100 0.059 0.000 1.042 75 R CB 0.127 30.452 30.300 0.042 0.000 1.059 75 R HN 0.396 nan 8.270 nan 0.000 0.530 76 H N 1.479 120.549 119.070 -0.000 0.000 3.205 76 H HA 0.060 4.616 4.556 0.001 0.000 0.262 76 H C 0.905 176.247 175.328 0.024 0.000 1.333 76 H CA -0.415 55.633 56.048 -0.000 0.000 1.499 76 H CB 0.325 30.077 29.762 -0.016 0.000 1.609 76 H HN -0.071 nan 8.280 nan 0.000 0.498 77 L N 3.712 124.854 121.223 -0.135 0.000 2.187 77 L HA -0.145 4.195 4.340 0.001 0.000 0.213 77 L C 1.878 178.632 176.870 -0.193 0.000 1.100 77 L CA 1.279 56.044 54.840 -0.124 0.000 0.765 77 L CB -0.527 41.488 42.059 -0.074 0.000 0.904 77 L HN 0.612 nan 8.230 nan 0.000 0.437 78 E N -0.149 119.795 120.200 -0.428 0.000 2.267 78 E HA -0.045 4.305 4.350 0.001 0.000 0.197 78 E C 1.834 178.352 176.600 -0.137 0.000 0.998 78 E CA 0.908 57.123 56.400 -0.309 0.000 0.830 78 E CB -0.507 28.930 29.700 -0.438 0.000 0.751 78 E HN 0.434 nan 8.360 nan 0.000 0.491 79 G N 0.955 109.690 108.800 -0.109 0.000 2.159 79 G HA2 -0.323 3.637 3.960 0.001 0.000 0.256 79 G HA3 -0.323 3.637 3.960 0.001 0.000 0.256 79 G C 0.441 175.457 174.900 0.194 0.000 0.977 79 G CA 0.499 45.634 45.100 0.058 0.000 0.652 79 G HN 0.402 nan 8.290 nan 0.000 0.531 80 N N -0.085 118.791 118.700 0.293 0.000 2.273 80 N HA 0.307 5.047 4.740 0.001 0.000 0.231 80 N C 1.320 177.030 175.510 0.334 0.000 1.134 80 N CA 0.634 53.879 53.050 0.324 0.000 0.856 80 N CB 0.137 38.728 38.487 0.172 0.000 1.068 80 N HN 0.104 nan 8.380 nan 0.000 0.510 81 S N 0.792 116.733 115.700 0.401 0.000 2.419 81 S HA -0.184 4.286 4.470 0.001 0.000 0.233 81 S C 1.605 176.281 174.600 0.128 0.000 1.016 81 S CA 1.127 59.475 58.200 0.248 0.000 0.974 81 S CB -0.580 62.715 63.200 0.159 0.000 0.786 81 S HN 0.741 nan 8.310 nan 0.000 0.492 82 H N 1.116 120.202 119.070 0.027 0.000 2.387 82 H HA 0.083 4.639 4.556 0.001 0.000 0.299 82 H C 2.124 177.387 175.328 -0.107 0.000 1.090 82 H CA 1.436 57.450 56.048 -0.057 0.000 1.332 82 H CB -0.851 28.857 29.762 -0.089 0.000 1.386 82 H HN 0.382 nan 8.280 nan 0.000 0.516 83 A N 2.000 124.279 122.820 -0.900 0.000 1.929 83 A HA -0.136 4.184 4.320 0.001 0.000 0.216 83 A C 2.229 179.603 177.584 -0.351 0.000 1.176 83 A CA 1.000 52.641 52.037 -0.660 0.000 0.628 83 A CB -0.727 17.912 19.000 -0.603 0.000 0.816 83 A HN 0.504 nan 8.150 nan 0.000 0.444 84 H N -1.057 117.887 119.070 -0.209 0.000 2.353 84 H HA -0.113 4.443 4.556 0.001 0.000 0.300 84 H C 2.106 177.350 175.328 -0.141 0.000 1.090 84 H CA 1.861 57.828 56.048 -0.136 0.000 1.327 84 H CB -0.241 29.440 29.762 -0.135 0.000 1.383 84 H HN 0.436 nan 8.280 nan 0.000 0.508 85 L N 1.660 122.856 121.223 -0.045 0.000 2.027 85 L HA -0.129 4.211 4.340 0.001 0.000 0.206 85 L C 2.125 178.883 176.870 -0.188 0.000 1.074 85 L CA 1.685 56.472 54.840 -0.088 0.000 0.745 85 L CB -0.369 41.645 42.059 -0.075 0.000 0.898 85 L HN -0.033 nan 8.230 nan 0.000 0.433 86 K N -0.996 119.172 120.400 -0.387 0.000 2.097 86 K HA -0.161 4.160 4.320 0.001 0.000 0.206 86 K C 2.344 178.690 176.600 -0.424 0.000 1.049 86 K CA 1.446 57.305 56.287 -0.714 0.000 0.933 86 K CB -0.380 31.079 32.500 -1.735 0.000 0.717 86 K HN 0.404 nan 8.250 nan 0.000 0.442 87 S N 1.434 117.031 115.700 -0.171 0.000 2.356 87 S HA -0.119 4.351 4.470 0.001 0.000 0.223 87 S C 1.928 176.547 174.600 0.031 0.000 1.032 87 S CA 0.989 59.237 58.200 0.079 0.000 1.005 87 S CB -0.225 62.996 63.200 0.035 0.000 0.867 87 S HN 0.356 nan 8.310 nan 0.000 0.449 88 L N 0.925 122.145 121.223 -0.005 0.000 2.042 88 L HA -0.036 4.305 4.340 0.001 0.000 0.210 88 L C 2.173 179.050 176.870 0.012 0.000 1.076 88 L CA 1.509 56.357 54.840 0.012 0.000 0.749 88 L CB -0.283 41.779 42.059 0.005 0.000 0.893 88 L HN 0.386 nan 8.230 nan 0.000 0.432 89 L N -0.944 120.267 121.223 -0.020 0.000 2.141 89 L HA -0.150 4.190 4.340 0.001 0.000 0.209 89 L C 2.340 179.227 176.870 0.028 0.000 1.094 89 L CA 1.483 56.317 54.840 -0.010 0.000 0.763 89 L CB -0.752 41.277 42.059 -0.050 0.000 0.908 89 L HN 0.291 nan 8.230 nan 0.000 0.437 90 T N -1.072 113.515 114.554 0.055 0.000 2.852 90 T HA 0.273 4.624 4.350 0.001 0.000 0.256 90 T C 0.839 175.582 174.700 0.072 0.000 1.038 90 T CA 0.832 62.994 62.100 0.104 0.000 1.141 90 T CB 0.129 69.120 68.868 0.205 0.000 0.869 90 T HN 0.526 nan 8.240 nan 0.000 0.439 91 G N 0.374 109.213 108.800 0.064 0.000 2.587 91 G HA2 -0.005 3.955 3.960 0.001 0.000 0.686 91 G HA3 -0.005 3.955 3.960 0.001 0.000 0.686 91 G C 0.109 175.027 174.900 0.029 0.000 1.236 91 G CA -0.423 44.712 45.100 0.059 0.000 0.820 91 G HN 0.815 nan 8.290 nan 0.000 0.645 92 V N -1.874 118.076 119.914 0.060 0.000 3.276 92 V HA 0.623 4.744 4.120 0.001 0.000 0.319 92 V C 0.502 176.602 176.094 0.009 0.000 1.427 92 V CA 1.144 63.410 62.300 -0.057 0.000 1.102 92 V CB -0.355 31.358 31.823 -0.182 0.000 1.020 92 V HN 1.803 nan 8.190 nan 0.000 0.456 93 H N -0.623 118.462 119.070 0.026 0.000 3.016 93 H HA 0.808 5.365 4.556 0.001 0.000 0.362 93 H C -2.241 173.102 175.328 0.025 0.000 1.233 93 H CA -1.248 54.828 56.048 0.046 0.000 1.124 93 H CB 2.102 32.018 29.762 0.257 0.000 1.850 93 H HN 0.204 nan 8.280 nan 0.000 0.549 94 L N 1.806 122.930 121.223 -0.165 0.000 2.415 94 L HA 0.434 4.774 4.340 0.001 0.000 0.256 94 L C -1.388 175.520 176.870 0.064 0.000 1.010 94 L CA -1.208 53.545 54.840 -0.145 0.000 0.826 94 L CB 2.725 44.731 42.059 -0.087 0.000 1.405 94 L HN 0.439 nan 8.230 nan 0.000 0.410 95 L N 2.851 124.131 121.223 0.095 0.000 2.404 95 L HA 0.674 5.014 4.340 0.001 0.000 0.272 95 L C -1.458 175.471 176.870 0.098 0.000 0.980 95 L CA 0.034 54.978 54.840 0.174 0.000 0.836 95 L CB 1.488 43.683 42.059 0.227 0.000 1.238 95 L HN 0.391 nan 8.230 nan 0.000 0.408 96 L N 4.221 125.499 121.223 0.092 0.000 2.354 96 L HA 0.582 4.923 4.340 0.001 0.000 0.264 96 L C -0.997 175.913 176.870 0.067 0.000 1.008 96 L CA -1.071 53.806 54.840 0.062 0.000 0.819 96 L CB 2.176 44.258 42.059 0.038 0.000 1.339 96 L HN 0.458 nan 8.230 nan 0.000 0.420 97 L N 1.893 123.144 121.223 0.047 0.000 2.312 97 L HA 0.791 5.131 4.340 0.001 0.000 0.281 97 L C -0.236 176.652 176.870 0.031 0.000 1.070 97 L CA 0.112 54.976 54.840 0.040 0.000 0.805 97 L CB 1.287 43.361 42.059 0.024 0.000 1.174 97 L HN 0.697 nan 8.230 nan 0.000 0.434 98 A N 4.480 127.319 122.820 0.031 0.000 2.365 98 A HA 0.693 5.013 4.320 0.001 0.000 0.318 98 A C -0.935 176.637 177.584 -0.020 0.000 1.091 98 A CA -0.562 51.488 52.037 0.022 0.000 0.763 98 A CB 1.039 20.083 19.000 0.074 0.000 1.248 98 A HN 0.729 nan 8.150 nan 0.000 0.442 99 E N 1.587 121.773 120.200 -0.023 0.000 2.255 99 E HA 0.380 4.730 4.350 0.001 0.000 0.256 99 E C -0.947 175.633 176.600 -0.034 0.000 0.887 99 E CA -0.573 55.803 56.400 -0.040 0.000 0.782 99 E CB 0.470 30.151 29.700 -0.031 0.000 1.214 99 E HN 0.626 nan 8.360 nan 0.000 0.417 100 K N 2.760 123.132 120.400 -0.046 0.000 3.077 100 K HA -0.276 4.045 4.320 0.001 0.000 0.264 100 K C 0.613 177.210 176.600 -0.005 0.000 1.008 100 K CA 0.673 56.944 56.287 -0.027 0.000 0.740 100 K CB -1.587 30.899 32.500 -0.024 0.000 1.273 100 K HN 1.020 nan 8.250 nan 0.000 0.477 101 G N -0.619 108.188 108.800 0.013 0.000 2.176 101 G HA2 -0.318 3.643 3.960 0.001 0.000 0.253 101 G HA3 -0.318 3.643 3.960 0.001 0.000 0.253 101 G C -0.133 174.779 174.900 0.019 0.000 0.979 101 G CA 0.472 45.593 45.100 0.034 0.000 0.641 101 G HN 0.245 nan 8.290 nan 0.000 0.530 102 R N -0.150 120.353 120.500 0.003 0.000 2.445 102 R HA 0.705 5.046 4.340 0.001 0.000 0.308 102 R C 0.502 176.797 176.300 -0.007 0.000 0.961 102 R CA -0.845 55.251 56.100 -0.008 0.000 0.862 102 R CB 0.936 31.224 30.300 -0.021 0.000 1.144 102 R HN 0.224 nan 8.270 nan 0.000 0.447 103 L N 3.679 124.896 121.223 -0.011 0.000 2.462 103 L HA 0.219 4.559 4.340 0.001 0.000 0.272 103 L C 0.644 177.502 176.870 -0.020 0.000 1.166 103 L CA 0.004 54.839 54.840 -0.010 0.000 0.880 103 L CB 0.307 42.355 42.059 -0.019 0.000 1.142 103 L HN 0.227 nan 8.230 nan 0.000 0.473 104 R N 5.436 125.929 120.500 -0.011 0.000 2.248 104 R HA 0.497 4.838 4.340 0.001 0.000 0.337 104 R C -0.644 175.646 176.300 -0.016 0.000 1.085 104 R CA 0.011 56.101 56.100 -0.016 0.000 0.934 104 R CB -0.027 30.268 30.300 -0.008 0.000 1.034 104 R HN 0.530 nan 8.270 nan 0.000 0.465 105 L N 0.304 121.510 121.223 -0.029 0.000 2.341 105 L HA 0.554 4.894 4.340 0.001 0.000 0.254 105 L C 0.974 177.825 176.870 -0.032 0.000 1.040 105 L CA -1.353 53.472 54.840 -0.024 0.000 0.837 105 L CB 1.790 43.827 42.059 -0.037 0.000 1.425 105 L HN 0.531 nan 8.230 nan 0.000 0.414 106 G N -0.266 108.533 108.800 -0.002 0.000 2.636 106 G HA2 0.153 4.113 3.960 0.001 0.000 0.246 106 G HA3 0.153 4.113 3.960 0.001 0.000 0.246 106 G C 0.536 175.386 174.900 -0.084 0.000 1.216 106 G CA -0.311 44.794 45.100 0.008 0.000 0.854 106 G HN 0.710 nan 8.290 nan 0.000 0.572 107 R N -0.259 120.098 120.500 -0.237 0.000 2.241 107 R HA -0.052 4.289 4.340 0.001 0.000 0.224 107 R C 0.729 176.597 176.300 -0.720 0.000 1.101 107 R CA 1.139 56.865 56.100 -0.623 0.000 0.995 107 R CB 0.084 29.696 30.300 -1.148 0.000 0.870 107 R HN 0.698 nan 8.270 nan 0.000 0.463 108 W N 0.745 122.046 121.300 0.002 0.000 2.818 108 W HA 0.271 4.931 4.660 -0.000 0.000 0.403 108 W C -0.124 176.404 176.519 0.016 0.000 0.991 108 W CA -0.492 56.858 57.345 0.008 0.000 1.925 108 W CB 0.339 29.805 29.460 0.010 0.000 1.166 108 W HN 0.050 nan 8.180 nan 0.000 0.605 109 Q N 1.088 120.958 119.800 0.117 0.000 2.245 109 Q HA 0.377 4.718 4.340 0.001 0.000 0.256 109 Q C 0.086 176.075 176.000 -0.018 0.000 0.942 109 Q CA -0.108 55.743 55.803 0.080 0.000 0.896 109 Q CB 2.231 31.004 28.738 0.057 0.000 1.272 109 Q HN -0.131 nan 8.270 nan 0.000 0.442 110 Q N 0.769 120.521 119.800 -0.081 0.000 2.456 110 Q HA 0.471 4.812 4.340 0.001 0.000 0.284 110 Q C -1.265 174.449 176.000 -0.476 0.000 1.061 110 Q CA -0.699 54.907 55.803 -0.328 0.000 0.799 110 Q CB 2.572 31.005 28.738 -0.509 0.000 1.445 110 Q HN 0.421 nan 8.270 nan 0.000 0.411 111 V N 2.136 121.760 119.914 -0.482 0.000 2.407 111 V HA 0.479 4.600 4.120 0.001 0.000 0.278 111 V C -0.705 175.105 176.094 -0.473 0.000 1.037 111 V CA -0.183 61.921 62.300 -0.326 0.000 0.900 111 V CB 0.292 32.018 31.823 -0.161 0.000 0.983 111 V HN 0.497 nan 8.190 nan 0.000 0.459 112 F N 3.993 123.971 119.950 0.046 0.000 2.532 112 F HA 0.564 5.092 4.527 0.001 0.000 0.321 112 F C -0.106 175.673 175.800 -0.035 0.000 1.089 112 F CA -0.761 57.270 58.000 0.052 0.000 0.926 112 F CB 1.882 41.010 39.000 0.212 0.000 1.168 112 F HN 0.302 nan 8.300 nan 0.000 0.459 113 L N 3.253 124.546 121.223 0.117 0.000 2.257 113 L HA 0.746 5.086 4.340 0.001 0.000 0.290 113 L C -0.390 176.347 176.870 -0.222 0.000 1.044 113 L CA -0.512 54.284 54.840 -0.074 0.000 0.810 113 L CB 0.683 42.684 42.059 -0.097 0.000 1.193 113 L HN 0.776 nan 8.230 nan 0.000 0.425 114 A N 4.538 127.099 122.820 -0.432 0.000 2.316 114 A HA 0.352 4.672 4.320 0.001 0.000 0.311 114 A C -0.269 176.589 177.584 -1.209 0.000 1.339 114 A CA -0.480 50.979 52.037 -0.964 0.000 0.960 114 A CB 0.353 18.734 19.000 -1.032 0.000 1.152 114 A HN 0.740 nan 8.150 nan 0.000 0.547 115 E N 2.048 121.671 120.200 -0.961 0.000 2.200 115 E HA 0.526 4.876 4.350 0.001 0.000 0.283 115 E C -0.796 175.333 176.600 -0.784 0.000 1.015 115 E CA -0.160 55.795 56.400 -0.742 0.000 0.819 115 E CB 0.269 29.729 29.700 -0.400 0.000 1.081 115 E HN 0.487 nan 8.360 nan 0.000 0.397 116 F N 1.946 121.752 119.950 -0.240 0.000 2.728 116 F HA 0.300 4.826 4.527 -0.001 0.000 0.314 116 F C 0.359 176.052 175.800 -0.179 0.000 1.094 116 F CA -0.438 57.435 58.000 -0.212 0.000 1.217 116 F CB 0.743 39.582 39.000 -0.269 0.000 1.056 116 F HN 0.423 nan 8.300 nan 0.000 0.577 117 D N 0.086 120.454 120.400 -0.053 0.000 3.220 117 D HA 0.324 4.965 4.640 0.001 0.000 0.309 117 D C 0.361 176.615 176.300 -0.078 0.000 1.276 117 D CA 0.106 54.076 54.000 -0.050 0.000 0.736 117 D CB -0.108 40.629 40.800 -0.104 0.000 1.304 117 D HN 0.145 nan 8.370 nan 0.000 0.582 118 G N 0.528 109.284 108.800 -0.074 0.000 2.736 118 G HA2 0.605 4.566 3.960 0.001 0.000 0.229 118 G HA3 0.605 4.566 3.960 0.001 0.000 0.229 118 G C -2.445 172.429 174.900 -0.043 0.000 1.380 118 G CA -1.046 44.005 45.100 -0.082 0.000 1.040 118 G HN 0.146 nan 8.290 nan 0.000 0.568 119 P HA 0.369 nan 4.420 nan 0.000 0.284 119 P C -0.806 176.457 177.300 -0.062 0.000 1.253 119 P CA -0.131 62.937 63.100 -0.054 0.000 0.800 119 P CB 1.751 33.430 31.700 -0.035 0.000 0.961 120 R N 0.025 120.476 120.500 -0.081 0.000 2.944 120 R HA 0.561 4.901 4.340 0.001 0.000 0.270 120 R C -1.785 174.460 176.300 -0.092 0.000 0.989 120 R CA -0.969 55.081 56.100 -0.083 0.000 0.853 120 R CB 0.044 30.279 30.300 -0.109 0.000 1.430 120 R HN 0.123 nan 8.270 nan 0.000 0.450 121 V N 1.937 121.800 119.914 -0.084 0.000 2.417 121 V HA 0.535 4.655 4.120 0.001 0.000 0.291 121 V C -0.305 175.725 176.094 -0.106 0.000 1.024 121 V CA -0.856 61.403 62.300 -0.068 0.000 0.861 121 V CB 1.433 33.243 31.823 -0.022 0.000 0.985 121 V HN 0.498 nan 8.190 nan 0.000 0.436 122 R N 2.979 123.405 120.500 -0.123 0.000 2.668 122 R HA 0.618 4.958 4.340 0.001 0.000 0.279 122 R C -0.416 175.930 176.300 0.076 0.000 0.976 122 R CA -0.684 55.325 56.100 -0.152 0.000 0.978 122 R CB 1.853 31.988 30.300 -0.274 0.000 1.133 122 R HN 0.704 nan 8.270 nan 0.000 0.484 123 E N 0.653 121.036 120.200 0.305 0.000 2.214 123 E HA 0.449 4.800 4.350 0.001 0.000 0.274 123 E C -0.764 175.857 176.600 0.035 0.000 0.977 123 E CA -0.893 55.613 56.400 0.176 0.000 0.827 123 E CB 2.279 32.117 29.700 0.230 0.000 1.130 123 E HN 0.070 nan 8.360 nan 0.000 0.394 124 V N 2.857 122.820 119.914 0.082 0.000 2.443 124 V HA 0.215 4.335 4.120 0.001 0.000 0.293 124 V C -1.050 175.194 176.094 0.251 0.000 1.021 124 V CA -0.942 61.374 62.300 0.027 0.000 0.848 124 V CB 0.817 32.649 31.823 0.014 0.000 0.998 124 V HN 0.608 nan 8.190 nan 0.000 0.424 125 W N 4.085 125.417 121.300 0.052 0.000 2.316 125 W HA 0.651 5.311 4.660 0.001 0.000 0.311 125 W C -0.299 176.257 176.519 0.062 0.000 1.217 125 W CA -1.038 56.363 57.345 0.092 0.000 1.199 125 W CB 1.163 30.739 29.460 0.195 0.000 1.202 125 W HN 0.251 nan 8.180 nan 0.000 0.528 126 V N 4.589 124.666 119.914 0.270 0.000 2.540 126 V HA 0.576 4.696 4.120 0.001 0.000 0.302 126 V C -0.119 176.075 176.094 0.166 0.000 1.035 126 V CA -1.258 61.144 62.300 0.171 0.000 0.873 126 V CB 1.797 33.678 31.823 0.098 0.000 0.992 126 V HN 0.478 nan 8.190 nan 0.000 0.428 127 R N 4.225 124.850 120.500 0.209 0.000 2.574 127 R HA 0.619 4.960 4.340 0.001 0.000 0.288 127 R C -1.720 174.641 176.300 0.101 0.000 1.004 127 R CA -0.752 55.438 56.100 0.150 0.000 0.895 127 R CB 1.689 32.113 30.300 0.206 0.000 1.191 127 R HN 0.715 nan 8.270 nan 0.000 0.444 128 L N 5.390 126.603 121.223 -0.018 0.000 2.281 128 L HA 0.289 4.629 4.340 0.001 0.000 0.285 128 L C 0.106 176.982 176.870 0.009 0.000 1.074 128 L CA -0.771 54.023 54.840 -0.076 0.000 0.817 128 L CB 0.770 42.581 42.059 -0.412 0.000 1.168 128 L HN 0.455 nan 8.230 nan 0.000 0.434 129 L N 0.000 121.273 121.223 0.084 0.000 2.949 129 L HA 0.000 4.340 4.340 0.001 0.000 0.249 129 L CA 0.000 54.878 54.840 0.063 0.000 0.813 129 L CB 0.000 42.103 42.059 0.073 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502