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 1myj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQLV LNVWGKVEAD VAGHGQEVLI RLFKGHPETL EKFDKFKHLK DATA SEQUENCE SEDEMKASED LKKHGNTTLT ALGGILKKKG HHEAELTPLA QSHATKHKIP DATA SEQUENCE VKYLEFISEA IIQVLQSKHP GDFGADAQGA MSKALELFRN DMAAKYKELG DATA SEQUENCE FQG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.904 174.900 0.006 0.000 0.946 1 G CA 0.000 45.173 45.100 0.122 0.000 0.502 2 L N 2.175 123.328 121.223 -0.117 0.000 2.448 2 L HA 0.711 5.051 4.340 -0.000 0.000 0.258 2 L C 1.305 178.104 176.870 -0.117 0.000 1.104 2 L CA -0.333 54.309 54.840 -0.330 0.000 0.800 2 L CB 1.460 42.883 42.059 -1.061 0.000 1.241 2 L HN 0.277 nan 8.230 nan 0.000 0.472 3 S N -1.445 114.194 115.700 -0.101 0.000 2.655 3 S HA 0.166 4.636 4.470 -0.000 0.000 0.265 3 S C 0.567 175.236 174.600 0.115 0.000 1.240 3 S CA -0.543 57.672 58.200 0.025 0.000 0.986 3 S CB 0.588 63.787 63.200 -0.002 0.000 0.985 3 S HN 0.557 nan 8.310 nan 0.000 0.562 4 D N 1.434 121.932 120.400 0.165 0.000 2.133 4 D HA -0.026 4.614 4.640 -0.000 0.000 0.195 4 D C 2.114 178.519 176.300 0.175 0.000 0.997 4 D CA 1.825 55.953 54.000 0.212 0.000 0.840 4 D CB -1.042 39.833 40.800 0.125 0.000 0.947 4 D HN 0.776 nan 8.370 nan 0.000 0.452 5 G N 0.411 109.264 108.800 0.089 0.000 2.422 5 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 5 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 5 G C 1.562 176.481 174.900 0.030 0.000 1.146 5 G CA 0.638 45.771 45.100 0.055 0.000 0.769 5 G HN 0.305 nan 8.290 nan 0.000 0.547 6 E N -0.536 119.647 120.200 -0.028 0.000 2.072 6 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 6 E C 2.169 178.699 176.600 -0.117 0.000 0.982 6 E CA 0.541 56.860 56.400 -0.135 0.000 0.803 6 E CB -0.186 29.338 29.700 -0.293 0.000 0.755 6 E HN 0.704 nan 8.360 nan 0.000 0.453 7 W N 1.097 122.400 121.300 0.005 0.000 2.374 7 W HA -0.194 4.465 4.660 -0.001 0.000 0.288 7 W C 2.572 179.096 176.519 0.009 0.000 1.218 7 W CA 0.470 57.814 57.345 -0.002 0.000 1.245 7 W CB 0.053 29.505 29.460 -0.014 0.000 1.126 7 W HN 0.133 nan 8.180 nan 0.000 0.545 8 Q N 0.705 120.653 119.800 0.246 0.000 2.050 8 Q HA -0.167 4.172 4.340 -0.000 0.000 0.202 8 Q C 2.010 178.086 176.000 0.127 0.000 0.980 8 Q CA 1.722 57.621 55.803 0.160 0.000 0.840 8 Q CB -0.792 28.012 28.738 0.110 0.000 0.898 8 Q HN 0.335 nan 8.270 nan 0.000 0.424 9 L N -0.864 120.415 121.223 0.093 0.000 2.012 9 L HA -0.230 4.109 4.340 -0.000 0.000 0.210 9 L C 2.280 179.222 176.870 0.120 0.000 1.073 9 L CA 1.272 56.158 54.840 0.077 0.000 0.748 9 L CB -0.695 41.382 42.059 0.031 0.000 0.891 9 L HN 0.133 nan 8.230 nan 0.000 0.431 10 V N 0.165 120.158 119.914 0.132 0.000 2.231 10 V HA -0.344 3.776 4.120 -0.000 0.000 0.248 10 V C 2.390 178.623 176.094 0.231 0.000 1.054 10 V CA 1.964 64.372 62.300 0.180 0.000 1.015 10 V CB -0.473 31.449 31.823 0.165 0.000 0.638 10 V HN 0.358 nan 8.190 nan 0.000 0.444 11 L N -0.157 121.200 121.223 0.224 0.000 2.141 11 L HA -0.168 4.171 4.340 -0.000 0.000 0.209 11 L C 2.336 179.313 176.870 0.179 0.000 1.094 11 L CA 1.708 56.668 54.840 0.200 0.000 0.763 11 L CB -0.843 41.303 42.059 0.146 0.000 0.908 11 L HN 0.430 nan 8.230 nan 0.000 0.437 12 N N -0.330 118.451 118.700 0.135 0.000 2.142 12 N HA -0.164 4.575 4.740 -0.000 0.000 0.186 12 N C 1.743 177.295 175.510 0.070 0.000 1.023 12 N CA 0.961 54.063 53.050 0.086 0.000 0.852 12 N CB -0.335 38.193 38.487 0.068 0.000 0.998 12 N HN 0.062 nan 8.380 nan 0.000 0.424 13 V N -0.055 119.924 119.914 0.108 0.000 2.548 13 V HA -0.105 4.014 4.120 -0.000 0.000 0.249 13 V C 1.610 177.697 176.094 -0.011 0.000 1.055 13 V CA 1.103 63.430 62.300 0.046 0.000 1.065 13 V CB -0.380 31.531 31.823 0.147 0.000 0.681 13 V HN 0.530 nan 8.190 nan 0.000 0.462 14 W N 0.883 122.134 121.300 -0.081 0.000 2.392 14 W HA -0.070 4.590 4.660 -0.000 0.000 0.279 14 W C 1.947 178.385 176.519 -0.136 0.000 1.225 14 W CA 1.225 58.502 57.345 -0.113 0.000 1.233 14 W CB -0.432 28.993 29.460 -0.058 0.000 1.122 14 W HN 0.434 nan 8.180 nan 0.000 0.561 15 G N 1.071 109.852 108.800 -0.032 0.000 2.442 15 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.219 15 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.219 15 G C 1.590 176.343 174.900 -0.244 0.000 1.141 15 G CA 0.783 45.826 45.100 -0.095 0.000 0.763 15 G HN 0.055 nan 8.290 nan 0.000 0.554 16 K N 0.353 120.552 120.400 -0.334 0.000 2.097 16 K HA 0.027 4.347 4.320 -0.000 0.000 0.205 16 K C 2.595 178.842 176.600 -0.589 0.000 1.050 16 K CA 0.613 56.633 56.287 -0.444 0.000 0.938 16 K CB -0.795 31.280 32.500 -0.707 0.000 0.718 16 K HN 0.309 nan 8.250 nan 0.000 0.442 17 V N 1.750 121.138 119.914 -0.877 0.000 2.427 17 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 17 V C 2.069 177.663 176.094 -0.832 0.000 1.051 17 V CA 1.488 63.020 62.300 -1.280 0.000 1.048 17 V CB -0.431 30.337 31.823 -1.759 0.000 0.666 17 V HN 0.350 nan 8.190 nan 0.000 0.456 18 E N 0.443 120.243 120.200 -0.667 0.000 2.265 18 E HA -0.172 4.177 4.350 -0.000 0.000 0.196 18 E C 2.123 178.606 176.600 -0.196 0.000 0.996 18 E CA 1.163 57.362 56.400 -0.335 0.000 0.832 18 E CB -0.211 29.383 29.700 -0.178 0.000 0.756 18 E HN 0.615 nan 8.360 nan 0.000 0.491 19 A N 1.029 123.732 122.820 -0.194 0.000 2.206 19 A HA -0.075 4.245 4.320 -0.000 0.000 0.211 19 A C 0.712 178.260 177.584 -0.060 0.000 1.158 19 A CA 0.695 52.672 52.037 -0.099 0.000 0.761 19 A CB 0.369 19.323 19.000 -0.077 0.000 0.801 19 A HN 0.094 nan 8.150 nan 0.000 0.473 20 D N -1.508 118.849 120.400 -0.072 0.000 3.250 20 D HA 0.177 4.817 4.640 -0.000 0.000 0.252 20 D C 0.592 176.922 176.300 0.051 0.000 1.342 20 D CA -0.167 53.859 54.000 0.044 0.000 0.807 20 D CB -0.119 40.763 40.800 0.136 0.000 1.449 20 D HN -0.139 nan 8.370 nan 0.000 0.610 21 V N 1.047 120.926 119.914 -0.059 0.000 2.295 21 V HA -0.135 3.985 4.120 -0.000 0.000 0.246 21 V C 2.587 178.673 176.094 -0.014 0.000 1.049 21 V CA 2.297 64.545 62.300 -0.087 0.000 1.024 21 V CB -0.590 31.190 31.823 -0.072 0.000 0.648 21 V HN 0.530 nan 8.190 nan 0.000 0.447 22 A N 0.252 123.067 122.820 -0.008 0.000 1.969 22 A HA -0.005 4.315 4.320 -0.000 0.000 0.218 22 A C 2.355 179.924 177.584 -0.026 0.000 1.169 22 A CA 1.694 53.721 52.037 -0.015 0.000 0.635 22 A CB -0.991 18.002 19.000 -0.011 0.000 0.810 22 A HN 0.533 nan 8.150 nan 0.000 0.445 23 G N -1.386 107.398 108.800 -0.027 0.000 2.403 23 G HA2 -0.134 3.825 3.960 -0.000 0.000 0.216 23 G HA3 -0.134 3.825 3.960 -0.000 0.000 0.216 23 G C 1.344 176.156 174.900 -0.148 0.000 1.154 23 G CA 1.105 46.149 45.100 -0.093 0.000 0.784 23 G HN 0.668 nan 8.290 nan 0.000 0.538 24 H N 0.156 119.150 119.070 -0.127 0.000 2.389 24 H HA 0.055 4.611 4.556 -0.000 0.000 0.299 24 H C 2.799 178.044 175.328 -0.139 0.000 1.081 24 H CA 1.320 57.280 56.048 -0.147 0.000 1.345 24 H CB -0.218 29.428 29.762 -0.194 0.000 1.393 24 H HN 0.342 nan 8.280 nan 0.000 0.520 25 G N -0.083 108.715 108.800 -0.004 0.000 2.402 25 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.216 25 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.216 25 G C 1.576 176.413 174.900 -0.106 0.000 1.162 25 G CA 0.702 45.772 45.100 -0.051 0.000 0.777 25 G HN 0.412 nan 8.290 nan 0.000 0.539 26 Q N 0.191 119.925 119.800 -0.110 0.000 2.020 26 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 26 Q C 2.442 178.336 176.000 -0.177 0.000 0.982 26 Q CA 1.806 57.520 55.803 -0.148 0.000 0.838 26 Q CB -0.177 28.488 28.738 -0.122 0.000 0.899 26 Q HN 0.626 nan 8.270 nan 0.000 0.423 27 E N -0.454 119.648 120.200 -0.163 0.000 2.118 27 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 27 E C 2.082 178.580 176.600 -0.169 0.000 0.992 27 E CA 1.484 57.783 56.400 -0.169 0.000 0.804 27 E CB 0.006 29.594 29.700 -0.188 0.000 0.741 27 E HN 0.196 nan 8.360 nan 0.000 0.458 28 V N 1.274 121.097 119.914 -0.152 0.000 2.295 28 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 28 V C 2.255 178.193 176.094 -0.260 0.000 1.049 28 V CA 1.558 63.771 62.300 -0.145 0.000 1.024 28 V CB -0.383 31.389 31.823 -0.085 0.000 0.648 28 V HN 0.284 nan 8.190 nan 0.000 0.447 29 L N -0.940 120.062 121.223 -0.368 0.000 2.109 29 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 29 L C 2.326 178.707 176.870 -0.814 0.000 1.086 29 L CA 1.370 55.752 54.840 -0.762 0.000 0.760 29 L CB -0.407 41.225 42.059 -0.712 0.000 0.910 29 L HN 0.284 nan 8.230 nan 0.000 0.437 30 I N -0.716 119.604 120.570 -0.417 0.000 2.179 30 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 30 I C 2.746 178.757 176.117 -0.177 0.000 1.088 30 I CA 0.927 62.094 61.300 -0.221 0.000 1.357 30 I CB -0.333 37.586 38.000 -0.136 0.000 1.051 30 I HN 0.235 nan 8.210 nan 0.000 0.409 31 R N 0.436 120.834 120.500 -0.169 0.000 2.091 31 R HA -0.181 4.159 4.340 -0.000 0.000 0.238 31 R C 2.210 178.460 176.300 -0.083 0.000 1.136 31 R CA 1.360 57.397 56.100 -0.104 0.000 0.959 31 R CB -1.247 29.005 30.300 -0.081 0.000 0.856 31 R HN 0.310 nan 8.270 nan 0.000 0.437 32 L N 0.065 121.204 121.223 -0.140 0.000 2.056 32 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 32 L C 1.962 178.888 176.870 0.093 0.000 1.078 32 L CA 1.683 56.499 54.840 -0.039 0.000 0.749 32 L CB -0.497 41.446 42.059 -0.194 0.000 0.901 32 L HN -0.061 nan 8.230 nan 0.000 0.433 33 F N 0.101 120.042 119.950 -0.014 0.000 2.259 33 F HA -0.047 4.480 4.527 -0.000 0.000 0.298 33 F C 2.413 178.181 175.800 -0.053 0.000 1.088 33 F CA 0.883 58.865 58.000 -0.029 0.000 1.358 33 F CB -0.870 38.091 39.000 -0.066 0.000 1.040 33 F HN 0.123 nan 8.300 nan 0.000 0.505 34 K N -0.407 120.062 120.400 0.115 0.000 2.116 34 K HA 0.026 4.346 4.320 -0.000 0.000 0.203 34 K C 2.390 178.936 176.600 -0.090 0.000 1.052 34 K CA 0.960 57.251 56.287 0.007 0.000 0.952 34 K CB -0.602 31.884 32.500 -0.024 0.000 0.729 34 K HN 0.294 nan 8.250 nan 0.000 0.446 35 G N 0.435 109.157 108.800 -0.130 0.000 2.394 35 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.215 35 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.215 35 G C 0.562 174.982 174.900 -0.799 0.000 1.165 35 G CA 0.470 45.325 45.100 -0.408 0.000 0.784 35 G HN 0.308 nan 8.290 nan 0.000 0.535 36 H N -0.089 118.867 119.070 -0.190 0.000 2.607 36 H HA 0.214 4.769 4.556 -0.000 0.000 0.248 36 H C -2.036 173.250 175.328 -0.069 0.000 1.355 36 H CA -1.384 54.516 56.048 -0.246 0.000 1.524 36 H CB 1.993 31.427 29.762 -0.546 0.000 1.563 36 H HN 0.118 nan 8.280 nan 0.000 0.509 37 P HA -0.239 nan 4.420 nan 0.000 0.218 37 P C 1.768 179.105 177.300 0.062 0.000 1.146 37 P CA 1.319 64.445 63.100 0.043 0.000 0.820 37 P CB 0.370 32.070 31.700 0.001 0.000 0.778 38 E N -0.497 119.757 120.200 0.090 0.000 2.265 38 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 38 E C 1.508 178.203 176.600 0.159 0.000 0.996 38 E CA 1.963 58.446 56.400 0.139 0.000 0.832 38 E CB -1.542 28.293 29.700 0.225 0.000 0.756 38 E HN 0.338 nan 8.360 nan 0.000 0.491 39 T N -0.265 114.343 114.554 0.088 0.000 2.867 39 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 39 T C 1.956 176.860 174.700 0.339 0.000 1.057 39 T CA 0.771 62.953 62.100 0.137 0.000 1.136 39 T CB -0.331 68.600 68.868 0.105 0.000 0.874 39 T HN 0.088 nan 8.240 nan 0.000 0.466 40 L N 1.648 122.943 121.223 0.120 0.000 2.079 40 L HA -0.030 4.310 4.340 -0.000 0.000 0.210 40 L C 2.363 179.261 176.870 0.046 0.000 1.081 40 L CA 1.762 56.489 54.840 -0.189 0.000 0.752 40 L CB -1.010 40.847 42.059 -0.338 0.000 0.896 40 L HN 0.149 nan 8.230 nan 0.000 0.433 41 E N -0.135 120.104 120.200 0.065 0.000 2.204 41 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 41 E C 1.995 178.627 176.600 0.054 0.000 0.990 41 E CA 0.707 57.134 56.400 0.046 0.000 0.821 41 E CB -0.236 29.504 29.700 0.067 0.000 0.750 41 E HN 0.486 nan 8.360 nan 0.000 0.477 42 K N -0.058 120.402 120.400 0.100 0.000 2.439 42 K HA -0.002 4.318 4.320 -0.000 0.000 0.197 42 K C 0.083 176.495 176.600 -0.312 0.000 1.041 42 K CA 0.251 56.489 56.287 -0.081 0.000 0.970 42 K CB -0.018 32.441 32.500 -0.068 0.000 0.773 42 K HN 0.089 nan 8.250 nan 0.000 0.479 43 F N 1.140 121.064 119.950 -0.042 0.000 2.375 43 F HA 0.200 4.727 4.527 -0.000 0.000 0.361 43 F C 1.110 176.763 175.800 -0.245 0.000 1.117 43 F CA -0.992 56.912 58.000 -0.161 0.000 1.037 43 F CB 1.250 40.197 39.000 -0.087 0.000 1.192 43 F HN -0.192 nan 8.300 nan 0.000 0.452 44 D N 2.014 122.337 120.400 -0.128 0.000 2.144 44 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 44 D C 1.644 177.836 176.300 -0.180 0.000 0.978 44 D CA 1.273 55.196 54.000 -0.129 0.000 0.833 44 D CB 0.208 40.948 40.800 -0.101 0.000 0.961 44 D HN 0.548 nan 8.370 nan 0.000 0.470 45 K N -0.206 119.955 120.400 -0.398 0.000 2.444 45 K HA 0.047 4.367 4.320 -0.000 0.000 0.193 45 K C 0.599 177.037 176.600 -0.271 0.000 1.024 45 K CA 0.246 56.314 56.287 -0.364 0.000 1.077 45 K CB 0.193 32.388 32.500 -0.508 0.000 0.833 45 K HN 0.122 nan 8.250 nan 0.000 0.517 46 F N 1.182 121.142 119.950 0.017 0.000 2.728 46 F HA 0.322 4.849 4.527 -0.000 0.000 0.314 46 F C 1.782 177.494 175.800 -0.148 0.000 1.094 46 F CA -1.015 56.939 58.000 -0.077 0.000 1.217 46 F CB 0.115 38.989 39.000 -0.210 0.000 1.056 46 F HN -0.170 nan 8.300 nan 0.000 0.577 47 K N -0.042 120.336 120.400 -0.036 0.000 2.211 47 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 47 K C 1.238 177.650 176.600 -0.315 0.000 1.047 47 K CA 1.136 57.307 56.287 -0.194 0.000 0.935 47 K CB -0.127 32.209 32.500 -0.273 0.000 0.728 47 K HN 0.331 nan 8.250 nan 0.000 0.452 48 H N -0.186 118.896 119.070 0.020 0.000 2.539 48 H HA 0.108 4.664 4.556 -0.000 0.000 0.269 48 H C 0.018 175.356 175.328 0.018 0.000 0.980 48 H CA 0.110 56.168 56.048 0.016 0.000 1.152 48 H CB 0.055 29.829 29.762 0.020 0.000 1.407 48 H HN 0.058 nan 8.280 nan 0.000 0.564 49 L N 1.404 122.678 121.223 0.085 0.000 2.410 49 L HA 0.066 4.405 4.340 -0.000 0.000 0.273 49 L C 1.249 178.133 176.870 0.024 0.000 1.144 49 L CA 0.244 55.120 54.840 0.059 0.000 0.863 49 L CB 0.947 43.028 42.059 0.037 0.000 1.140 49 L HN -0.032 nan 8.230 nan 0.000 0.463 50 K N 1.365 121.784 120.400 0.033 0.000 2.355 50 K HA 0.155 4.475 4.320 -0.000 0.000 0.198 50 K C 0.100 176.706 176.600 0.010 0.000 1.039 50 K CA 0.082 56.381 56.287 0.020 0.000 1.075 50 K CB 0.784 33.302 32.500 0.030 0.000 0.870 50 K HN 0.759 nan 8.250 nan 0.000 0.540 51 S N -0.925 114.781 115.700 0.009 0.000 2.625 51 S HA 0.170 4.640 4.470 -0.000 0.000 0.271 51 S C 0.513 175.115 174.600 0.002 0.000 1.161 51 S CA -0.901 57.301 58.200 0.003 0.000 0.820 51 S CB 2.064 65.266 63.200 0.002 0.000 1.137 51 S HN 0.134 nan 8.310 nan 0.000 0.470 52 E N 0.325 120.523 120.200 -0.004 0.000 2.204 52 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 52 E C 1.187 177.777 176.600 -0.017 0.000 0.989 52 E CA 1.503 57.897 56.400 -0.010 0.000 0.824 52 E CB -0.179 29.510 29.700 -0.019 0.000 0.756 52 E HN 0.688 nan 8.360 nan 0.000 0.477 53 D N 0.561 120.953 120.400 -0.014 0.000 2.117 53 D HA -0.187 4.453 4.640 -0.000 0.000 0.197 53 D C 1.583 177.877 176.300 -0.011 0.000 0.987 53 D CA 1.446 55.437 54.000 -0.014 0.000 0.829 53 D CB 0.052 40.846 40.800 -0.011 0.000 0.961 53 D HN 0.307 nan 8.370 nan 0.000 0.460 54 E N -0.596 119.603 120.200 -0.002 0.000 2.047 54 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 54 E C 2.374 178.973 176.600 -0.003 0.000 0.987 54 E CA 0.788 57.192 56.400 0.006 0.000 0.799 54 E CB -0.134 29.579 29.700 0.021 0.000 0.752 54 E HN 0.360 nan 8.360 nan 0.000 0.449 55 M N 0.684 120.277 119.600 -0.011 0.000 2.149 55 M HA -0.177 4.302 4.480 -0.000 0.000 0.261 55 M C 2.115 178.381 176.300 -0.057 0.000 1.064 55 M CA 1.277 56.554 55.300 -0.037 0.000 1.102 55 M CB -0.066 32.529 32.600 -0.008 0.000 1.369 55 M HN -0.077 nan 8.290 nan 0.000 0.408 56 K N 0.059 120.432 120.400 -0.045 0.000 2.097 56 K HA -0.009 4.311 4.320 -0.000 0.000 0.205 56 K C 1.976 178.550 176.600 -0.043 0.000 1.050 56 K CA 1.426 57.681 56.287 -0.054 0.000 0.938 56 K CB -0.288 32.183 32.500 -0.048 0.000 0.718 56 K HN 0.315 nan 8.250 nan 0.000 0.442 57 A N 1.118 123.922 122.820 -0.027 0.000 2.066 57 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 57 A C 1.322 178.903 177.584 -0.006 0.000 1.157 57 A CA 0.368 52.397 52.037 -0.014 0.000 0.670 57 A CB -0.119 18.878 19.000 -0.004 0.000 0.804 57 A HN 0.179 nan 8.150 nan 0.000 0.453 58 S N 0.210 115.904 115.700 -0.010 0.000 2.481 58 S HA 0.086 4.556 4.470 -0.000 0.000 0.282 58 S C 0.917 175.523 174.600 0.011 0.000 1.243 58 S CA -0.157 58.050 58.200 0.012 0.000 1.078 58 S CB 0.200 63.394 63.200 -0.010 0.000 0.916 58 S HN 0.545 nan 8.310 nan 0.000 0.495 59 E N 3.230 123.457 120.200 0.045 0.000 2.072 59 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 59 E C 1.005 177.661 176.600 0.092 0.000 0.985 59 E CA 1.315 57.746 56.400 0.052 0.000 0.801 59 E CB 0.025 29.764 29.700 0.064 0.000 0.750 59 E HN 0.703 nan 8.360 nan 0.000 0.452 60 D N 0.597 121.094 120.400 0.162 0.000 2.178 60 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 60 D C 1.908 178.382 176.300 0.290 0.000 0.980 60 D CA 0.484 54.658 54.000 0.291 0.000 0.842 60 D CB -0.143 40.899 40.800 0.403 0.000 0.948 60 D HN 0.069 nan 8.370 nan 0.000 0.472 61 L N 1.512 122.730 121.223 -0.008 0.000 2.017 61 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 61 L C 2.048 178.837 176.870 -0.135 0.000 1.073 61 L CA 1.832 56.395 54.840 -0.461 0.000 0.745 61 L CB -0.705 40.990 42.059 -0.608 0.000 0.894 61 L HN -0.134 nan 8.230 nan 0.000 0.432 62 K N -0.773 119.587 120.400 -0.068 0.000 2.063 62 K HA -0.255 4.065 4.320 -0.000 0.000 0.208 62 K C 2.130 178.736 176.600 0.011 0.000 1.048 62 K CA 1.553 57.817 56.287 -0.038 0.000 0.928 62 K CB 0.031 32.514 32.500 -0.029 0.000 0.713 62 K HN 0.124 nan 8.250 nan 0.000 0.442 63 K N 0.026 120.470 120.400 0.073 0.000 1.991 63 K HA -0.176 4.143 4.320 -0.000 0.000 0.212 63 K C 2.099 178.774 176.600 0.124 0.000 1.049 63 K CA 1.891 58.241 56.287 0.105 0.000 0.932 63 K CB -0.764 31.826 32.500 0.150 0.000 0.717 63 K HN 0.288 nan 8.250 nan 0.000 0.441 64 H N -0.549 118.603 119.070 0.136 0.000 2.387 64 H HA -0.031 4.525 4.556 -0.000 0.000 0.299 64 H C 1.812 177.195 175.328 0.092 0.000 1.090 64 H CA 1.948 58.104 56.048 0.180 0.000 1.332 64 H CB -0.477 29.498 29.762 0.356 0.000 1.386 64 H HN 0.280 nan 8.280 nan 0.000 0.516 65 G N 0.002 108.781 108.800 -0.034 0.000 2.418 65 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.217 65 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.217 65 G C 1.768 176.621 174.900 -0.080 0.000 1.158 65 G CA 0.664 45.704 45.100 -0.099 0.000 0.771 65 G HN 0.504 nan 8.290 nan 0.000 0.545 66 N N 0.285 118.959 118.700 -0.044 0.000 2.084 66 N HA -0.138 4.602 4.740 -0.000 0.000 0.190 66 N C 2.159 177.653 175.510 -0.026 0.000 1.030 66 N CA 1.885 54.923 53.050 -0.020 0.000 0.849 66 N CB -0.270 38.217 38.487 0.001 0.000 1.012 66 N HN 0.217 nan 8.380 nan 0.000 0.423 67 T N 0.022 114.541 114.554 -0.058 0.000 2.720 67 T HA -0.099 4.251 4.350 -0.000 0.000 0.268 67 T C 1.807 176.458 174.700 -0.083 0.000 1.037 67 T CA 1.819 63.881 62.100 -0.062 0.000 1.144 67 T CB -0.561 68.255 68.868 -0.087 0.000 0.864 67 T HN 0.358 nan 8.240 nan 0.000 0.444 68 T N 2.287 116.737 114.554 -0.173 0.000 2.708 68 T HA 0.070 4.420 4.350 -0.000 0.000 0.266 68 T C 1.967 176.657 174.700 -0.018 0.000 1.037 68 T CA 0.861 62.903 62.100 -0.097 0.000 1.146 68 T CB -0.368 68.427 68.868 -0.122 0.000 0.865 68 T HN 0.242 nan 8.240 nan 0.000 0.435 69 L N 0.626 121.861 121.223 0.020 0.000 2.156 69 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 69 L C 2.875 179.865 176.870 0.200 0.000 1.095 69 L CA 1.088 56.019 54.840 0.152 0.000 0.770 69 L CB -1.099 41.041 42.059 0.136 0.000 0.914 69 L HN 0.309 nan 8.230 nan 0.000 0.439 70 T N 0.297 114.912 114.554 0.102 0.000 2.720 70 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 70 T C 2.017 176.753 174.700 0.061 0.000 1.037 70 T CA 1.493 63.654 62.100 0.102 0.000 1.144 70 T CB -0.145 68.758 68.868 0.057 0.000 0.864 70 T HN 0.453 nan 8.240 nan 0.000 0.444 71 A N 0.964 123.796 122.820 0.020 0.000 1.930 71 A HA 0.027 4.347 4.320 -0.000 0.000 0.217 71 A C 2.223 179.750 177.584 -0.096 0.000 1.175 71 A CA 1.184 53.212 52.037 -0.014 0.000 0.627 71 A CB -0.705 18.301 19.000 0.010 0.000 0.815 71 A HN 0.420 nan 8.150 nan 0.000 0.443 72 L N 0.021 121.160 121.223 -0.140 0.000 2.093 72 L HA 0.054 4.394 4.340 -0.000 0.000 0.208 72 L C 2.338 178.919 176.870 -0.482 0.000 1.085 72 L CA 2.116 56.743 54.840 -0.355 0.000 0.755 72 L CB -0.903 40.924 42.059 -0.386 0.000 0.904 72 L HN 0.282 nan 8.230 nan 0.000 0.435 73 G N -1.021 107.553 108.800 -0.377 0.000 2.432 73 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.219 73 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.219 73 G C 1.508 176.210 174.900 -0.331 0.000 1.135 73 G CA 0.528 45.260 45.100 -0.613 0.000 0.767 73 G HN 0.578 nan 8.290 nan 0.000 0.550 74 G N 0.795 109.497 108.800 -0.164 0.000 2.422 74 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.218 74 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.218 74 G C 1.726 176.540 174.900 -0.144 0.000 1.140 74 G CA 0.664 45.698 45.100 -0.109 0.000 0.775 74 G HN 0.451 nan 8.290 nan 0.000 0.545 75 I N 0.128 120.586 120.570 -0.186 0.000 2.233 75 I HA -0.031 4.139 4.170 -0.000 0.000 0.243 75 I C 2.646 178.647 176.117 -0.193 0.000 1.093 75 I CA 0.502 61.705 61.300 -0.161 0.000 1.380 75 I CB -0.109 37.771 38.000 -0.199 0.000 1.067 75 I HN 0.105 nan 8.210 nan 0.000 0.413 76 L N 0.463 121.498 121.223 -0.313 0.000 2.083 76 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 76 L C 2.431 179.118 176.870 -0.306 0.000 1.083 76 L CA 1.358 56.031 54.840 -0.279 0.000 0.752 76 L CB -0.600 41.151 42.059 -0.513 0.000 0.899 76 L HN 0.197 nan 8.230 nan 0.000 0.433 77 K N 0.174 120.398 120.400 -0.293 0.000 2.280 77 K HA -0.115 4.205 4.320 -0.000 0.000 0.202 77 K C 1.378 177.803 176.600 -0.291 0.000 1.047 77 K CA 0.738 56.886 56.287 -0.231 0.000 0.942 77 K CB 0.031 32.446 32.500 -0.142 0.000 0.739 77 K HN 0.252 nan 8.250 nan 0.000 0.457 78 K N 0.986 121.186 120.400 -0.334 0.000 2.476 78 K HA 0.047 4.367 4.320 -0.000 0.000 0.196 78 K C -0.166 175.844 176.600 -0.984 0.000 1.025 78 K CA 0.052 56.069 56.287 -0.450 0.000 1.138 78 K CB 0.263 32.631 32.500 -0.220 0.000 0.860 78 K HN 0.090 nan 8.250 nan 0.000 0.515 79 K N 0.360 120.101 120.400 -1.100 0.000 3.177 79 K HA -0.264 4.056 4.320 -0.000 0.000 0.266 79 K C 0.710 176.493 176.600 -1.361 0.000 0.937 79 K CA 0.464 55.550 56.287 -2.002 0.000 0.702 79 K CB -1.969 29.410 32.500 -1.868 0.000 1.365 79 K HN 0.605 nan 8.250 nan 0.000 0.466 80 G N 0.400 108.774 108.800 -0.711 0.000 2.217 80 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.246 80 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.246 80 G C -0.066 174.446 174.900 -0.646 0.000 0.990 80 G CA 0.552 45.242 45.100 -0.684 0.000 0.627 80 G HN 0.781 nan 8.290 nan 0.000 0.522 81 H N -1.423 117.402 119.070 -0.409 0.000 2.412 81 H HA 0.612 5.168 4.556 -0.000 0.000 0.239 81 H C 0.830 176.067 175.328 -0.151 0.000 1.388 81 H CA -0.181 55.726 56.048 -0.235 0.000 1.148 81 H CB -0.934 28.728 29.762 -0.166 0.000 1.637 81 H HN 0.657 nan 8.280 nan 0.000 0.542 82 H N -0.744 118.289 119.070 -0.061 0.000 2.672 82 H HA 0.172 4.728 4.556 -0.000 0.000 0.277 82 H C 0.158 175.488 175.328 0.004 0.000 1.074 82 H CA -0.099 55.917 56.048 -0.054 0.000 1.173 82 H CB 0.506 30.219 29.762 -0.082 0.000 1.558 82 H HN 0.356 nan 8.280 nan 0.000 0.539 83 E N 2.720 123.089 120.200 0.281 0.000 2.068 83 E HA -0.254 4.095 4.350 -0.000 0.000 0.207 83 E C 2.499 179.170 176.600 0.119 0.000 1.032 83 E CA 1.831 58.345 56.400 0.190 0.000 0.839 83 E CB -0.495 29.270 29.700 0.108 0.000 0.758 83 E HN 0.532 nan 8.360 nan 0.000 0.457 84 A N 1.396 124.271 122.820 0.091 0.000 1.948 84 A HA -0.272 4.048 4.320 -0.000 0.000 0.220 84 A C 2.030 179.649 177.584 0.059 0.000 1.177 84 A CA 2.044 54.119 52.037 0.064 0.000 0.636 84 A CB -0.550 18.481 19.000 0.051 0.000 0.815 84 A HN 0.377 nan 8.150 nan 0.000 0.449 85 E N -0.524 119.716 120.200 0.066 0.000 2.250 85 E HA -0.018 4.332 4.350 -0.000 0.000 0.192 85 E C 1.797 178.423 176.600 0.043 0.000 0.986 85 E CA 0.303 56.730 56.400 0.045 0.000 0.849 85 E CB -0.489 29.226 29.700 0.026 0.000 0.797 85 E HN 0.465 nan 8.360 nan 0.000 0.482 86 L N 2.149 123.396 121.223 0.040 0.000 2.109 86 L HA -0.037 4.303 4.340 -0.000 0.000 0.207 86 L C 1.911 178.805 176.870 0.040 0.000 1.086 86 L CA 1.549 56.401 54.840 0.021 0.000 0.760 86 L CB -1.228 40.814 42.059 -0.028 0.000 0.910 86 L HN 0.041 nan 8.230 nan 0.000 0.437 87 T N 1.770 116.353 114.554 0.049 0.000 2.570 87 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 87 T C -0.440 174.288 174.700 0.046 0.000 1.071 87 T CA 2.375 64.502 62.100 0.045 0.000 1.172 87 T CB -1.303 67.591 68.868 0.043 0.000 0.864 87 T HN 0.282 nan 8.240 nan 0.000 0.421 88 P HA -0.061 nan 4.420 nan 0.000 0.216 88 P C 1.654 179.013 177.300 0.098 0.000 1.150 88 P CA 0.857 63.993 63.100 0.060 0.000 0.843 88 P CB -0.200 31.538 31.700 0.064 0.000 0.787 89 L N -0.494 120.798 121.223 0.116 0.000 2.044 89 L HA -0.020 4.320 4.340 -0.000 0.000 0.205 89 L C 2.465 179.449 176.870 0.190 0.000 1.075 89 L CA 1.907 56.855 54.840 0.180 0.000 0.747 89 L CB -1.386 40.738 42.059 0.109 0.000 0.903 89 L HN -0.118 nan 8.230 nan 0.000 0.435 90 A N -1.071 121.814 122.820 0.109 0.000 1.908 90 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 90 A C 2.149 179.712 177.584 -0.035 0.000 1.181 90 A CA 1.932 54.044 52.037 0.124 0.000 0.627 90 A CB -0.620 18.446 19.000 0.110 0.000 0.818 90 A HN 0.633 nan 8.150 nan 0.000 0.445 91 Q N 0.086 119.866 119.800 -0.032 0.000 2.002 91 Q HA -0.190 4.149 4.340 -0.000 0.000 0.204 91 Q C 2.531 178.448 176.000 -0.139 0.000 0.988 91 Q CA 2.387 58.131 55.803 -0.099 0.000 0.843 91 Q CB -0.384 28.327 28.738 -0.044 0.000 0.908 91 Q HN 0.845 nan 8.270 nan 0.000 0.420 92 S N -0.330 115.343 115.700 -0.045 0.000 2.423 92 S HA -0.156 4.314 4.470 -0.000 0.000 0.231 92 S C 1.509 175.911 174.600 -0.330 0.000 1.014 92 S CA 1.239 59.324 58.200 -0.193 0.000 0.965 92 S CB -0.327 62.830 63.200 -0.073 0.000 0.785 92 S HN 0.383 nan 8.310 nan 0.000 0.495 93 H N 1.679 120.693 119.070 -0.092 0.000 2.403 93 H HA 0.430 4.986 4.556 -0.000 0.000 0.298 93 H C 2.484 177.657 175.328 -0.259 0.000 1.059 93 H CA 1.181 57.236 56.048 0.011 0.000 1.363 93 H CB -0.505 29.378 29.762 0.203 0.000 1.410 93 H HN 0.542 nan 8.280 nan 0.000 0.528 94 A N -0.052 122.450 122.820 -0.530 0.000 1.872 94 A HA -0.145 4.175 4.320 -0.000 0.000 0.214 94 A C 2.431 179.441 177.584 -0.957 0.000 1.187 94 A CA 2.084 53.412 52.037 -1.181 0.000 0.614 94 A CB -0.829 17.078 19.000 -1.822 0.000 0.826 94 A HN 0.551 nan 8.150 nan 0.000 0.442 95 T N -3.381 110.777 114.554 -0.660 0.000 3.031 95 T HA 0.101 4.450 4.350 -0.000 0.000 0.254 95 T C 1.770 176.313 174.700 -0.260 0.000 1.060 95 T CA 1.377 63.269 62.100 -0.346 0.000 1.135 95 T CB 0.021 68.783 68.868 -0.177 0.000 0.896 95 T HN 0.417 nan 8.240 nan 0.000 0.472 96 K N -0.698 119.466 120.400 -0.393 0.000 2.329 96 K HA 0.091 4.411 4.320 -0.000 0.000 0.198 96 K C 1.988 178.331 176.600 -0.427 0.000 1.085 96 K CA 0.118 56.155 56.287 -0.417 0.000 0.961 96 K CB 0.278 32.445 32.500 -0.555 0.000 0.971 96 K HN 0.391 nan 8.250 nan 0.000 0.502 97 H N 0.577 119.516 119.070 -0.219 0.000 2.582 97 H HA 0.109 4.664 4.556 -0.000 0.000 0.269 97 H C 0.087 175.317 175.328 -0.162 0.000 0.962 97 H CA 0.444 56.357 56.048 -0.225 0.000 1.230 97 H CB 0.350 29.912 29.762 -0.334 0.000 1.445 97 H HN 0.099 nan 8.280 nan 0.000 0.528 98 K N 1.190 121.524 120.400 -0.109 0.000 3.585 98 K HA -0.130 4.190 4.320 -0.000 0.000 0.275 98 K C -1.200 175.384 176.600 -0.028 0.000 1.026 98 K CA -0.076 56.158 56.287 -0.088 0.000 0.800 98 K CB -1.097 31.373 32.500 -0.051 0.000 1.401 98 K HN 0.109 nan 8.250 nan 0.000 0.453 99 I N 3.649 124.238 120.570 0.032 0.000 2.330 99 I HA 0.265 4.434 4.170 -0.000 0.000 0.286 99 I C -1.819 174.345 176.117 0.078 0.000 1.025 99 I CA -2.598 58.758 61.300 0.093 0.000 1.197 99 I CB 0.410 38.599 38.000 0.316 0.000 1.358 99 I HN 0.161 nan 8.210 nan 0.000 0.467 100 P HA 0.033 nan 4.420 nan 0.000 0.267 100 P C 1.368 178.565 177.300 -0.172 0.000 1.200 100 P CA -0.041 62.949 63.100 -0.184 0.000 0.772 100 P CB 1.379 32.770 31.700 -0.514 0.000 0.855 101 V N 3.044 122.825 119.914 -0.221 0.000 2.380 101 V HA -0.280 3.839 4.120 -0.000 0.000 0.251 101 V C 2.597 178.531 176.094 -0.265 0.000 1.063 101 V CA 2.207 64.291 62.300 -0.361 0.000 1.055 101 V CB -0.969 30.582 31.823 -0.454 0.000 0.657 101 V HN 0.713 nan 8.190 nan 0.000 0.455 102 K N -0.956 119.281 120.400 -0.272 0.000 2.074 102 K HA -0.235 4.085 4.320 -0.000 0.000 0.209 102 K C 2.113 178.358 176.600 -0.592 0.000 1.048 102 K CA 2.014 58.060 56.287 -0.401 0.000 0.926 102 K CB -0.257 32.038 32.500 -0.342 0.000 0.713 102 K HN 0.468 nan 8.250 nan 0.000 0.444 103 Y N 0.851 120.836 120.300 -0.525 0.000 2.497 103 Y HA -0.065 4.485 4.550 -0.000 0.000 0.292 103 Y C 1.794 177.612 175.900 -0.136 0.000 1.137 103 Y CA 0.508 58.405 58.100 -0.338 0.000 1.285 103 Y CB -0.237 38.233 38.460 0.017 0.000 0.991 103 Y HN 0.070 nan 8.280 nan 0.000 0.556 104 L N -0.679 120.554 121.223 0.017 0.000 2.313 104 L HA -0.103 4.236 4.340 -0.000 0.000 0.214 104 L C 2.372 179.268 176.870 0.043 0.000 1.119 104 L CA 0.971 55.848 54.840 0.060 0.000 0.809 104 L CB -0.237 41.794 42.059 -0.048 0.000 0.933 104 L HN 0.150 nan 8.230 nan 0.000 0.449 105 E N 0.191 120.336 120.200 -0.092 0.000 2.122 105 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 105 E C 2.160 178.816 176.600 0.093 0.000 0.977 105 E CA 0.818 57.198 56.400 -0.035 0.000 0.820 105 E CB 0.174 29.804 29.700 -0.117 0.000 0.770 105 E HN 0.323 nan 8.360 nan 0.000 0.462 106 F N 1.030 120.944 119.950 -0.061 0.000 2.134 106 F HA -0.110 4.417 4.527 -0.000 0.000 0.299 106 F C 2.383 178.136 175.800 -0.078 0.000 1.097 106 F CA 0.484 58.350 58.000 -0.223 0.000 1.264 106 F CB -0.826 37.841 39.000 -0.556 0.000 1.001 106 F HN 0.055 nan 8.300 nan 0.000 0.479 107 I N -0.949 119.739 120.570 0.198 0.000 2.394 107 I HA -0.262 3.908 4.170 -0.000 0.000 0.251 107 I C 2.247 178.431 176.117 0.112 0.000 1.136 107 I CA 0.891 62.271 61.300 0.134 0.000 1.425 107 I CB -0.174 37.912 38.000 0.144 0.000 1.079 107 I HN -0.001 nan 8.210 nan 0.000 0.425 108 S N 0.498 116.277 115.700 0.132 0.000 2.368 108 S HA -0.202 4.267 4.470 -0.000 0.000 0.225 108 S C 1.717 176.389 174.600 0.120 0.000 1.030 108 S CA 1.401 59.673 58.200 0.120 0.000 0.999 108 S CB -0.234 63.047 63.200 0.134 0.000 0.844 108 S HN 0.509 nan 8.310 nan 0.000 0.459 109 E N 1.327 121.609 120.200 0.137 0.000 2.051 109 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 109 E C 2.387 179.052 176.600 0.109 0.000 0.991 109 E CA 1.043 57.524 56.400 0.136 0.000 0.799 109 E CB -0.275 29.525 29.700 0.167 0.000 0.748 109 E HN 0.499 nan 8.360 nan 0.000 0.449 110 A N 1.187 124.064 122.820 0.095 0.000 1.902 110 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 110 A C 2.189 179.790 177.584 0.028 0.000 1.181 110 A CA 1.178 53.242 52.037 0.044 0.000 0.623 110 A CB -0.656 18.355 19.000 0.018 0.000 0.818 110 A HN 0.147 nan 8.150 nan 0.000 0.443 111 I N -0.473 120.125 120.570 0.047 0.000 2.163 111 I HA -0.290 3.879 4.170 -0.000 0.000 0.243 111 I C 2.337 178.475 176.117 0.034 0.000 1.085 111 I CA 1.559 62.885 61.300 0.044 0.000 1.347 111 I CB -0.354 37.691 38.000 0.075 0.000 1.044 111 I HN 0.303 nan 8.210 nan 0.000 0.408 112 I N 0.211 120.837 120.570 0.094 0.000 2.208 112 I HA -0.334 3.836 4.170 -0.000 0.000 0.245 112 I C 2.620 178.810 176.117 0.122 0.000 1.097 112 I CA 1.539 62.938 61.300 0.166 0.000 1.363 112 I CB -0.361 37.784 38.000 0.242 0.000 1.051 112 I HN 0.298 nan 8.210 nan 0.000 0.413 113 Q N -0.157 119.692 119.800 0.082 0.000 2.124 113 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 113 Q C 2.367 178.360 176.000 -0.013 0.000 0.977 113 Q CA 1.499 57.331 55.803 0.048 0.000 0.850 113 Q CB -0.098 28.654 28.738 0.023 0.000 0.901 113 Q HN 0.401 nan 8.270 nan 0.000 0.429 114 V N 0.893 120.776 119.914 -0.052 0.000 2.358 114 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 114 V C 2.126 178.132 176.094 -0.147 0.000 1.047 114 V CA 1.376 63.613 62.300 -0.105 0.000 1.035 114 V CB -0.474 31.293 31.823 -0.094 0.000 0.658 114 V HN 0.354 nan 8.190 nan 0.000 0.452 115 L N -0.168 120.937 121.223 -0.197 0.000 2.083 115 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 115 L C 2.655 179.340 176.870 -0.309 0.000 1.083 115 L CA 1.787 56.406 54.840 -0.369 0.000 0.752 115 L CB -0.586 40.908 42.059 -0.942 0.000 0.899 115 L HN 0.381 nan 8.230 nan 0.000 0.433 116 Q N 0.136 119.867 119.800 -0.115 0.000 2.079 116 Q HA -0.148 4.192 4.340 -0.000 0.000 0.200 116 Q C 2.220 178.248 176.000 0.047 0.000 0.974 116 Q CA 2.262 58.188 55.803 0.204 0.000 0.840 116 Q CB -0.110 28.778 28.738 0.251 0.000 0.898 116 Q HN 0.350 nan 8.270 nan 0.000 0.430 117 S N 0.242 115.916 115.700 -0.044 0.000 2.355 117 S HA -0.068 4.402 4.470 -0.000 0.000 0.222 117 S C 1.670 176.161 174.600 -0.180 0.000 1.031 117 S CA 1.449 59.594 58.200 -0.092 0.000 0.993 117 S CB -0.144 62.989 63.200 -0.111 0.000 0.859 117 S HN 0.409 nan 8.310 nan 0.000 0.453 118 K N 0.186 120.391 120.400 -0.325 0.000 2.305 118 K HA 0.076 4.396 4.320 -0.000 0.000 0.199 118 K C 0.065 176.236 176.600 -0.716 0.000 1.047 118 K CA 0.707 56.642 56.287 -0.587 0.000 0.976 118 K CB 0.127 32.056 32.500 -0.953 0.000 0.765 118 K HN 0.402 nan 8.250 nan 0.000 0.474 119 H N -0.031 119.025 119.070 -0.023 0.000 2.535 119 H HA 0.142 4.698 4.556 -0.000 0.000 0.232 119 H C -2.114 173.266 175.328 0.087 0.000 1.405 119 H CA -1.754 54.306 56.048 0.021 0.000 1.224 119 H CB 0.629 30.394 29.762 0.005 0.000 1.763 119 H HN 0.029 nan 8.280 nan 0.000 0.529 120 P HA -0.189 nan 4.420 nan 0.000 0.216 120 P C 1.794 179.176 177.300 0.136 0.000 1.153 120 P CA 1.582 64.760 63.100 0.130 0.000 0.858 120 P CB 0.091 31.830 31.700 0.065 0.000 0.789 121 G N 0.969 109.837 108.800 0.113 0.000 2.545 121 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.217 121 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.217 121 G C 1.281 176.247 174.900 0.109 0.000 1.218 121 G CA 1.221 46.376 45.100 0.092 0.000 0.787 121 G HN 0.236 nan 8.290 nan 0.000 0.571 122 D N -0.559 119.927 120.400 0.144 0.000 2.317 122 D HA -0.014 4.625 4.640 -0.000 0.000 0.211 122 D C 0.139 176.579 176.300 0.234 0.000 0.966 122 D CA 0.319 54.405 54.000 0.143 0.000 0.876 122 D CB 0.190 41.053 40.800 0.106 0.000 0.927 122 D HN 0.254 nan 8.370 nan 0.000 0.519 123 F N 1.952 121.940 119.950 0.063 0.000 2.371 123 F HA 0.447 4.974 4.527 -0.000 0.000 0.343 123 F C 0.634 176.457 175.800 0.039 0.000 1.150 123 F CA -0.930 57.104 58.000 0.056 0.000 1.220 123 F CB 0.436 39.491 39.000 0.091 0.000 1.475 123 F HN -0.274 nan 8.300 nan 0.000 0.521 124 G N 1.335 110.099 108.800 -0.059 0.000 2.510 124 G HA2 0.408 4.368 3.960 -0.000 0.000 0.280 124 G HA3 0.408 4.368 3.960 -0.000 0.000 0.280 124 G C 0.957 175.731 174.900 -0.211 0.000 1.386 124 G CA -0.133 44.902 45.100 -0.108 0.000 1.047 124 G HN 0.642 nan 8.290 nan 0.000 0.527 125 A N -0.635 122.103 122.820 -0.136 0.000 1.917 125 A HA -0.103 4.216 4.320 -0.000 0.000 0.219 125 A C 1.970 179.460 177.584 -0.156 0.000 1.182 125 A CA 2.416 54.368 52.037 -0.142 0.000 0.633 125 A CB -0.482 18.467 19.000 -0.085 0.000 0.819 125 A HN 0.506 nan 8.150 nan 0.000 0.448 126 D N -0.315 120.014 120.400 -0.119 0.000 2.137 126 D HA 0.067 4.706 4.640 -0.000 0.000 0.202 126 D C 2.285 178.511 176.300 -0.123 0.000 0.970 126 D CA 1.357 55.296 54.000 -0.102 0.000 0.837 126 D CB -0.526 40.238 40.800 -0.060 0.000 0.981 126 D HN 0.406 nan 8.370 nan 0.000 0.475 127 A N 1.004 123.744 122.820 -0.134 0.000 1.908 127 A HA -0.254 4.065 4.320 -0.000 0.000 0.218 127 A C 2.131 179.553 177.584 -0.270 0.000 1.181 127 A CA 1.588 53.562 52.037 -0.105 0.000 0.627 127 A CB -0.674 18.331 19.000 0.009 0.000 0.818 127 A HN 0.216 nan 8.150 nan 0.000 0.445 128 Q N -0.840 118.586 119.800 -0.624 0.000 2.050 128 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 128 Q C 2.250 178.102 176.000 -0.246 0.000 0.980 128 Q CA 1.286 56.684 55.803 -0.676 0.000 0.840 128 Q CB -0.479 27.883 28.738 -0.626 0.000 0.898 128 Q HN 0.676 nan 8.270 nan 0.000 0.424 129 G N 0.688 109.371 108.800 -0.194 0.000 2.418 129 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 129 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 129 G C 1.498 176.336 174.900 -0.104 0.000 1.158 129 G CA 0.851 45.881 45.100 -0.117 0.000 0.771 129 G HN 0.416 nan 8.290 nan 0.000 0.545 130 A N 0.283 123.038 122.820 -0.109 0.000 1.877 130 A HA 0.023 4.343 4.320 -0.000 0.000 0.216 130 A C 2.325 179.846 177.584 -0.106 0.000 1.186 130 A CA 2.242 54.197 52.037 -0.137 0.000 0.620 130 A CB -0.369 18.566 19.000 -0.108 0.000 0.822 130 A HN 0.389 nan 8.150 nan 0.000 0.443 131 M N 0.406 120.011 119.600 0.007 0.000 2.132 131 M HA -0.071 4.409 4.480 -0.000 0.000 0.263 131 M C 2.078 178.412 176.300 0.057 0.000 1.065 131 M CA 2.198 57.553 55.300 0.091 0.000 1.122 131 M CB -0.561 32.225 32.600 0.310 0.000 1.365 131 M HN 0.307 nan 8.290 nan 0.000 0.411 132 S N 0.199 115.925 115.700 0.043 0.000 2.382 132 S HA -0.136 4.333 4.470 -0.000 0.000 0.228 132 S C 1.893 176.488 174.600 -0.007 0.000 1.027 132 S CA 1.376 59.597 58.200 0.035 0.000 0.991 132 S CB -0.384 62.825 63.200 0.014 0.000 0.823 132 S HN 0.526 nan 8.310 nan 0.000 0.469 133 K N 1.304 121.664 120.400 -0.066 0.000 2.148 133 K HA 0.067 4.387 4.320 -0.000 0.000 0.204 133 K C 2.407 178.946 176.600 -0.101 0.000 1.050 133 K CA 1.007 57.237 56.287 -0.095 0.000 0.942 133 K CB -0.283 32.116 32.500 -0.167 0.000 0.724 133 K HN 0.345 nan 8.250 nan 0.000 0.446 134 A N 1.244 123.972 122.820 -0.153 0.000 1.898 134 A HA -0.107 4.212 4.320 -0.000 0.000 0.216 134 A C 2.038 179.664 177.584 0.070 0.000 1.181 134 A CA 1.178 53.146 52.037 -0.114 0.000 0.620 134 A CB -0.482 18.436 19.000 -0.136 0.000 0.819 134 A HN 0.151 nan 8.150 nan 0.000 0.442 135 L N -1.214 120.050 121.223 0.069 0.000 2.179 135 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 135 L C 2.537 179.516 176.870 0.182 0.000 1.096 135 L CA 1.399 56.327 54.840 0.147 0.000 0.779 135 L CB -0.376 41.748 42.059 0.109 0.000 0.922 135 L HN 0.534 nan 8.230 nan 0.000 0.443 136 E N 0.547 120.803 120.200 0.093 0.000 2.106 136 E HA -0.249 4.101 4.350 -0.000 0.000 0.192 136 E C 2.138 178.777 176.600 0.065 0.000 0.984 136 E CA 0.832 57.268 56.400 0.060 0.000 0.806 136 E CB 0.078 29.793 29.700 0.024 0.000 0.750 136 E HN 0.293 nan 8.360 nan 0.000 0.458 137 L N 0.396 121.680 121.223 0.101 0.000 2.093 137 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 137 L C 1.968 178.942 176.870 0.173 0.000 1.085 137 L CA 1.570 56.495 54.840 0.142 0.000 0.755 137 L CB -0.703 41.476 42.059 0.200 0.000 0.904 137 L HN 0.237 nan 8.230 nan 0.000 0.435 138 F N 1.056 121.032 119.950 0.043 0.000 2.051 138 F HA -0.204 4.323 4.527 -0.000 0.000 0.296 138 F C 2.445 178.198 175.800 -0.078 0.000 1.122 138 F CA 1.980 59.942 58.000 -0.063 0.000 1.201 138 F CB -0.433 38.504 39.000 -0.105 0.000 0.978 138 F HN 0.033 nan 8.300 nan 0.000 0.472 139 R N 0.464 120.826 120.500 -0.231 0.000 2.152 139 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 139 R C 1.905 178.014 176.300 -0.319 0.000 1.117 139 R CA 1.660 57.505 56.100 -0.424 0.000 0.981 139 R CB -0.987 29.197 30.300 -0.193 0.000 0.870 139 R HN 0.506 nan 8.270 nan 0.000 0.451 140 N N 0.601 119.199 118.700 -0.170 0.000 2.142 140 N HA -0.124 4.615 4.740 -0.000 0.000 0.186 140 N C 0.985 176.421 175.510 -0.123 0.000 1.023 140 N CA 1.059 54.040 53.050 -0.115 0.000 0.852 140 N CB -0.014 38.449 38.487 -0.039 0.000 0.998 140 N HN 0.141 nan 8.380 nan 0.000 0.424 141 D N 0.542 120.879 120.400 -0.104 0.000 2.178 141 D HA -0.088 4.551 4.640 -0.000 0.000 0.202 141 D C 1.883 178.085 176.300 -0.164 0.000 0.974 141 D CA 0.868 54.831 54.000 -0.062 0.000 0.841 141 D CB -0.041 40.813 40.800 0.089 0.000 0.953 141 D HN 0.286 nan 8.370 nan 0.000 0.478 142 M N 0.216 119.595 119.600 -0.367 0.000 2.200 142 M HA 0.021 4.501 4.480 -0.000 0.000 0.265 142 M C 2.261 178.355 176.300 -0.343 0.000 1.066 142 M CA 0.656 55.713 55.300 -0.406 0.000 1.127 142 M CB -0.657 31.532 32.600 -0.683 0.000 1.379 142 M HN -0.030 nan 8.290 nan 0.000 0.420 143 A N 0.466 123.068 122.820 -0.365 0.000 1.930 143 A HA 0.049 4.368 4.320 -0.000 0.000 0.217 143 A C 2.437 179.979 177.584 -0.070 0.000 1.175 143 A CA 1.804 53.666 52.037 -0.291 0.000 0.627 143 A CB -0.770 18.079 19.000 -0.252 0.000 0.815 143 A HN 0.450 nan 8.150 nan 0.000 0.443 144 A N -0.212 122.581 122.820 -0.045 0.000 1.851 144 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 144 A C 2.144 179.763 177.584 0.058 0.000 1.195 144 A CA 1.995 54.038 52.037 0.010 0.000 0.622 144 A CB -0.465 18.537 19.000 0.002 0.000 0.831 144 A HN 0.283 nan 8.150 nan 0.000 0.444 145 K N -1.156 119.285 120.400 0.068 0.000 2.063 145 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 145 K C 1.845 178.559 176.600 0.190 0.000 1.048 145 K CA 1.456 57.808 56.287 0.108 0.000 0.928 145 K CB -0.658 31.899 32.500 0.095 0.000 0.713 145 K HN 0.608 nan 8.250 nan 0.000 0.442 146 Y N 1.194 121.478 120.300 -0.027 0.000 2.114 146 Y HA -0.161 4.389 4.550 -0.001 0.000 0.284 146 Y C 2.385 178.360 175.900 0.127 0.000 1.143 146 Y CA 1.361 59.468 58.100 0.011 0.000 1.135 146 Y CB -0.465 37.981 38.460 -0.024 0.000 0.980 146 Y HN 0.072 nan 8.280 nan 0.000 0.499 147 K N 0.351 120.896 120.400 0.242 0.000 2.280 147 K HA -0.179 4.141 4.320 -0.000 0.000 0.202 147 K C 1.959 178.632 176.600 0.122 0.000 1.047 147 K CA 1.117 57.498 56.287 0.158 0.000 0.942 147 K CB -0.034 32.519 32.500 0.087 0.000 0.739 147 K HN 0.326 nan 8.250 nan 0.000 0.457 148 E N 0.446 120.719 120.200 0.121 0.000 2.072 148 E HA -0.113 4.236 4.350 -0.000 0.000 0.190 148 E C 1.657 178.313 176.600 0.094 0.000 0.982 148 E CA 0.799 57.252 56.400 0.089 0.000 0.803 148 E CB 0.116 29.863 29.700 0.078 0.000 0.755 148 E HN 0.362 nan 8.360 nan 0.000 0.453 149 L N -0.322 120.991 121.223 0.151 0.000 2.554 149 L HA 0.098 4.438 4.340 -0.000 0.000 0.226 149 L C 1.076 178.060 176.870 0.190 0.000 1.137 149 L CA 0.474 55.433 54.840 0.198 0.000 0.863 149 L CB -0.237 41.952 42.059 0.218 0.000 0.985 149 L HN 0.209 nan 8.230 nan 0.000 0.451 150 G N 0.474 109.363 108.800 0.148 0.000 2.326 150 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.286 150 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.286 150 G C -0.266 174.541 174.900 -0.156 0.000 1.096 150 G CA -0.056 45.044 45.100 -0.001 0.000 1.003 150 G HN 0.174 nan 8.290 nan 0.000 0.503 151 F N -1.849 118.089 119.950 -0.020 0.000 2.914 151 F HA 0.800 5.327 4.527 -0.000 0.000 0.379 151 F C 1.452 177.285 175.800 0.056 0.000 1.324 151 F CA -0.090 57.899 58.000 -0.018 0.000 1.112 151 F CB 0.504 39.449 39.000 -0.092 0.000 1.574 151 F HN 0.257 nan 8.300 nan 0.000 0.483 152 Q N -0.761 119.296 119.800 0.428 0.000 2.545 152 Q HA 0.084 4.424 4.340 -0.000 0.000 0.163 152 Q C -0.650 175.448 176.000 0.163 0.000 0.584 152 Q CA 0.744 56.712 55.803 0.275 0.000 1.333 152 Q CB -1.372 27.464 28.738 0.162 0.000 0.878 152 Q HN 1.144 nan 8.270 nan 0.000 1.123 153 G N 0.000 108.908 108.800 0.179 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 153 G CA 0.000 45.152 45.100 0.086 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925