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 3f0x_1_X DATA FIRST_RESID 1 DATA SEQUENCE TLSILVAHDL QRVIGFENQL PWHLPNDLKH VKKLSTGHTL VMGRKTFESI DATA SEQUENCE GKPLPNRRNV VLTSDTSFNV EGVDVIHSIE DIYQLPGHVF IFGGQTLYEE DATA SEQUENCE MIDKVDDMYI TVIEGKFRGD TFFPPYTFED WEVASSVEGK LDEKNTIPHT DATA SEQUENCE FLHLIRK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.670 174.700 -0.050 0.000 1.109 1 T CA 0.000 62.002 62.100 -0.162 0.000 1.349 1 T CB 0.000 68.565 68.868 -0.505 0.000 0.612 2 L N 2.540 123.771 121.223 0.014 0.000 2.316 2 L HA 0.806 5.145 4.340 -0.001 0.000 0.280 2 L C -0.663 176.266 176.870 0.098 0.000 1.006 2 L CA 0.149 55.026 54.840 0.061 0.000 0.836 2 L CB 1.339 43.465 42.059 0.111 0.000 1.221 2 L HN 0.767 nan 8.230 nan 0.000 0.418 3 S N 4.594 120.332 115.700 0.063 0.000 2.566 3 S HA 0.646 5.115 4.470 -0.001 0.000 0.298 3 S C -0.340 174.413 174.600 0.254 0.000 1.083 3 S CA -0.551 57.754 58.200 0.175 0.000 0.978 3 S CB 1.724 65.046 63.200 0.203 0.000 1.073 3 S HN 0.504 nan 8.310 nan 0.000 0.491 4 I N 2.191 122.952 120.570 0.319 0.000 2.428 4 I HA 0.320 4.489 4.170 -0.001 0.000 0.289 4 I C -0.956 175.440 176.117 0.465 0.000 1.019 4 I CA -0.461 61.070 61.300 0.385 0.000 1.351 4 I CB 1.030 39.197 38.000 0.278 0.000 1.412 4 I HN 0.315 nan 8.210 nan 0.000 0.513 5 L N 8.574 130.108 121.223 0.519 0.000 2.342 5 L HA 0.675 5.014 4.340 -0.001 0.000 0.276 5 L C -1.098 175.952 176.870 0.299 0.000 0.997 5 L CA -0.348 54.759 54.840 0.444 0.000 0.838 5 L CB 1.399 43.751 42.059 0.489 0.000 1.224 5 L HN 0.366 nan 8.230 nan 0.000 0.416 6 V N 4.309 124.297 119.914 0.122 0.000 2.969 6 V HA 0.911 5.030 4.120 -0.001 0.000 0.304 6 V C -1.063 174.997 176.094 -0.057 0.000 1.192 6 V CA -0.063 62.222 62.300 -0.026 0.000 0.962 6 V CB 2.218 33.822 31.823 -0.365 0.000 1.045 6 V HN 0.967 nan 8.190 nan 0.000 0.428 7 A N 4.421 127.249 122.820 0.013 0.000 2.303 7 A HA 0.954 5.273 4.320 -0.001 0.000 0.320 7 A C -0.903 176.752 177.584 0.119 0.000 1.192 7 A CA -0.153 51.889 52.037 0.009 0.000 0.821 7 A CB 0.663 19.769 19.000 0.176 0.000 1.188 7 A HN 1.727 nan 8.150 nan 0.000 0.492 8 H N 0.090 119.085 119.070 -0.126 0.000 2.961 8 H HA 0.697 5.252 4.556 -0.001 0.000 0.371 8 H C -0.710 174.465 175.328 -0.255 0.000 1.190 8 H CA -0.615 55.393 56.048 -0.067 0.000 1.138 8 H CB 1.014 30.735 29.762 -0.068 0.000 1.816 8 H HN 0.523 nan 8.280 nan 0.000 0.551 9 D N 1.397 121.817 120.400 0.033 0.000 2.469 9 D HA 0.036 4.675 4.640 -0.001 0.000 0.278 9 D C 1.199 177.611 176.300 0.186 0.000 1.231 9 D CA -0.737 53.241 54.000 -0.037 0.000 1.075 9 D CB 0.464 41.334 40.800 0.117 0.000 1.121 9 D HN 0.589 nan 8.370 nan 0.000 0.571 10 L N -1.627 119.672 121.223 0.127 0.000 2.265 10 L HA -0.133 4.206 4.340 -0.001 0.000 0.215 10 L C 1.865 178.827 176.870 0.155 0.000 1.117 10 L CA 1.270 56.184 54.840 0.124 0.000 0.782 10 L CB -0.455 41.646 42.059 0.070 0.000 0.914 10 L HN 0.390 nan 8.230 nan 0.000 0.441 11 Q N -0.721 119.194 119.800 0.192 0.000 2.155 11 Q HA 0.206 4.545 4.340 -0.001 0.000 0.220 11 Q C -0.074 176.113 176.000 0.311 0.000 0.819 11 Q CA -0.204 55.738 55.803 0.231 0.000 1.032 11 Q CB 0.702 29.599 28.738 0.266 0.000 1.151 11 Q HN 0.156 nan 8.270 nan 0.000 0.487 12 R N -1.035 119.584 120.500 0.198 0.000 3.770 12 R HA -0.149 4.191 4.340 -0.001 0.000 0.305 12 R C -0.648 175.674 176.300 0.038 0.000 1.184 12 R CA 0.218 56.360 56.100 0.069 0.000 0.823 12 R CB -2.244 28.100 30.300 0.073 0.000 1.285 12 R HN 0.044 nan 8.270 nan 0.000 0.499 13 V N 1.757 121.606 119.914 -0.107 0.000 2.637 13 V HA 0.045 4.164 4.120 -0.001 0.000 0.296 13 V C 1.739 177.871 176.094 0.064 0.000 1.046 13 V CA 1.125 63.197 62.300 -0.381 0.000 1.066 13 V CB 1.080 32.748 31.823 -0.258 0.000 0.968 13 V HN 0.397 nan 8.190 nan 0.000 0.483 14 I N 1.336 121.890 120.570 -0.026 0.000 4.526 14 I HA 0.668 4.837 4.170 -0.001 0.000 0.330 14 I C 0.642 176.651 176.117 -0.180 0.000 1.323 14 I CA 0.139 61.481 61.300 0.070 0.000 1.218 14 I CB 0.924 39.035 38.000 0.184 0.000 1.233 14 I HN 0.619 nan 8.210 nan 0.000 0.430 15 G N 1.145 109.832 108.800 -0.189 0.000 2.742 15 G HA2 0.548 4.508 3.960 -0.001 0.000 0.296 15 G HA3 0.548 4.508 3.960 -0.001 0.000 0.296 15 G C -2.182 172.701 174.900 -0.027 0.000 1.436 15 G CA -0.439 44.555 45.100 -0.177 0.000 0.928 15 G HN 0.104 nan 8.290 nan 0.000 0.520 16 F N 1.251 121.074 119.950 -0.211 0.000 2.671 16 F HA 0.477 5.003 4.527 -0.001 0.000 0.332 16 F C 0.357 176.096 175.800 -0.101 0.000 1.189 16 F CA -0.437 57.491 58.000 -0.121 0.000 0.988 16 F CB 1.437 40.380 39.000 -0.096 0.000 1.258 16 F HN 0.740 nan 8.300 nan 0.000 0.471 17 E N 4.886 124.743 120.200 -0.572 0.000 2.240 17 E HA -0.307 4.042 4.350 -0.001 0.000 0.194 17 E C -0.334 176.106 176.600 -0.266 0.000 1.385 17 E CA 0.675 56.781 56.400 -0.490 0.000 0.686 17 E CB -1.066 28.212 29.700 -0.703 0.000 1.125 17 E HN 0.793 nan 8.360 nan 0.000 0.359 18 N N 0.053 118.641 118.700 -0.187 0.000 2.708 18 N HA -0.199 4.541 4.740 -0.001 0.000 0.249 18 N C -0.634 174.786 175.510 -0.149 0.000 1.097 18 N CA 1.436 54.401 53.050 -0.142 0.000 0.710 18 N CB -0.487 37.929 38.487 -0.117 0.000 1.032 18 N HN 0.482 nan 8.380 nan 0.000 0.551 19 Q N -0.530 119.166 119.800 -0.173 0.000 2.416 19 Q HA 0.468 4.807 4.340 -0.001 0.000 0.281 19 Q C -0.049 175.766 176.000 -0.307 0.000 1.067 19 Q CA -0.633 55.052 55.803 -0.198 0.000 0.809 19 Q CB 1.802 30.452 28.738 -0.146 0.000 1.418 19 Q HN 0.214 nan 8.270 nan 0.000 0.411 20 L N 2.841 123.800 121.223 -0.440 0.000 2.367 20 L HA 0.198 4.537 4.340 -0.001 0.000 0.275 20 L C -1.303 175.033 176.870 -0.890 0.000 1.129 20 L CA -1.318 53.036 54.840 -0.810 0.000 0.839 20 L CB 0.370 41.901 42.059 -0.880 0.000 1.133 20 L HN 0.376 nan 8.230 nan 0.000 0.453 21 P HA -0.121 nan 4.420 nan 0.000 0.219 21 P C -0.890 176.077 177.300 -0.555 0.000 1.146 21 P CA 0.971 63.690 63.100 -0.636 0.000 0.808 21 P CB 0.070 31.438 31.700 -0.553 0.000 0.779 22 W N -1.812 119.129 121.300 -0.597 0.000 2.799 22 W HA 0.589 5.248 4.660 -0.001 0.000 0.349 22 W C -0.959 175.262 176.519 -0.497 0.000 1.100 22 W CA -1.033 56.024 57.345 -0.480 0.000 1.174 22 W CB -0.006 29.118 29.460 -0.559 0.000 1.427 22 W HN -0.167 nan 8.180 nan 0.000 0.547 23 H N 2.143 121.329 119.070 0.193 0.000 2.718 23 H HA 0.517 5.073 4.556 -0.001 0.000 0.295 23 H C -0.990 174.410 175.328 0.120 0.000 1.051 23 H CA -0.654 55.457 56.048 0.105 0.000 1.260 23 H CB 1.191 30.992 29.762 0.065 0.000 1.403 23 H HN 0.293 nan 8.280 nan 0.000 0.488 24 L N 6.018 127.361 121.223 0.200 0.000 2.488 24 L HA 0.335 4.674 4.340 -0.001 0.000 0.250 24 L C -2.025 174.878 176.870 0.055 0.000 1.280 24 L CA -2.271 52.608 54.840 0.065 0.000 0.929 24 L CB 1.458 43.491 42.059 -0.044 0.000 1.200 24 L HN 0.358 nan 8.230 nan 0.000 0.495 25 P HA -0.127 nan 4.420 nan 0.000 0.217 25 P C 0.977 178.329 177.300 0.086 0.000 1.148 25 P CA 1.185 64.329 63.100 0.073 0.000 0.834 25 P CB 0.344 32.082 31.700 0.063 0.000 0.783 26 N N -0.681 118.071 118.700 0.088 0.000 2.166 26 N HA -0.170 4.570 4.740 -0.001 0.000 0.186 26 N C 1.480 177.148 175.510 0.264 0.000 1.019 26 N CA 1.469 54.624 53.050 0.176 0.000 0.856 26 N CB -0.984 37.666 38.487 0.272 0.000 0.993 26 N HN 0.245 nan 8.380 nan 0.000 0.426 27 D N -0.091 120.438 120.400 0.216 0.000 2.224 27 D HA 0.006 4.645 4.640 -0.001 0.000 0.205 27 D C 1.762 178.221 176.300 0.265 0.000 0.965 27 D CA 0.506 54.698 54.000 0.320 0.000 0.852 27 D CB 0.089 40.996 40.800 0.179 0.000 0.947 27 D HN 0.184 nan 8.370 nan 0.000 0.494 28 L N -0.123 121.203 121.223 0.172 0.000 2.240 28 L HA -0.009 4.331 4.340 -0.001 0.000 0.211 28 L C 2.406 179.328 176.870 0.087 0.000 1.106 28 L CA 0.538 55.457 54.840 0.131 0.000 0.793 28 L CB -0.333 41.785 42.059 0.099 0.000 0.927 28 L HN -0.041 nan 8.230 nan 0.000 0.446 29 K N -0.233 120.218 120.400 0.086 0.000 2.057 29 K HA -0.219 4.100 4.320 -0.001 0.000 0.206 29 K C 2.077 178.677 176.600 -0.000 0.000 1.050 29 K CA 1.611 57.919 56.287 0.035 0.000 0.935 29 K CB -0.498 32.028 32.500 0.043 0.000 0.715 29 K HN 0.342 nan 8.250 nan 0.000 0.439 30 H N 1.192 120.211 119.070 -0.086 0.000 2.387 30 H HA -0.069 4.487 4.556 -0.001 0.000 0.299 30 H C 1.857 177.085 175.328 -0.167 0.000 1.099 30 H CA 1.596 57.520 56.048 -0.206 0.000 1.315 30 H CB -0.031 29.536 29.762 -0.325 0.000 1.380 30 H HN -0.120 nan 8.280 nan 0.000 0.513 31 V N 0.671 120.536 119.914 -0.081 0.000 2.358 31 V HA -0.206 3.913 4.120 -0.001 0.000 0.246 31 V C 2.375 178.319 176.094 -0.249 0.000 1.047 31 V CA 2.119 64.334 62.300 -0.141 0.000 1.035 31 V CB -0.393 31.507 31.823 0.129 0.000 0.658 31 V HN 0.405 nan 8.190 nan 0.000 0.452 32 K N -0.016 120.291 120.400 -0.156 0.000 2.002 32 K HA -0.221 4.099 4.320 -0.001 0.000 0.209 32 K C 2.333 178.813 176.600 -0.201 0.000 1.048 32 K CA 1.689 57.881 56.287 -0.159 0.000 0.930 32 K CB -0.244 32.203 32.500 -0.088 0.000 0.714 32 K HN 0.281 nan 8.250 nan 0.000 0.438 33 K N 0.671 120.949 120.400 -0.202 0.000 2.063 33 K HA -0.171 4.149 4.320 -0.001 0.000 0.208 33 K C 2.064 178.504 176.600 -0.266 0.000 1.048 33 K CA 1.069 57.237 56.287 -0.198 0.000 0.928 33 K CB -0.036 32.356 32.500 -0.179 0.000 0.713 33 K HN -0.023 nan 8.250 nan 0.000 0.442 34 L N 0.495 121.453 121.223 -0.443 0.000 2.109 34 L HA -0.076 4.263 4.340 -0.001 0.000 0.207 34 L C 1.979 178.482 176.870 -0.612 0.000 1.086 34 L CA 1.874 56.353 54.840 -0.601 0.000 0.760 34 L CB -0.144 41.349 42.059 -0.943 0.000 0.910 34 L HN 0.264 nan 8.230 nan 0.000 0.437 35 S N -4.224 111.134 115.700 -0.570 0.000 2.540 35 S HA 0.148 4.617 4.470 -0.001 0.000 0.222 35 S C 0.804 175.298 174.600 -0.178 0.000 1.008 35 S CA -0.348 57.543 58.200 -0.514 0.000 0.939 35 S CB -0.516 62.224 63.200 -0.766 0.000 0.865 35 S HN 0.235 nan 8.310 nan 0.000 0.499 36 T N 2.976 117.426 114.554 -0.174 0.000 2.831 36 T HA 0.451 4.801 4.350 -0.001 0.000 0.291 36 T C 1.314 175.869 174.700 -0.242 0.000 0.981 36 T CA 1.136 63.138 62.100 -0.163 0.000 1.174 36 T CB 0.214 68.999 68.868 -0.139 0.000 0.929 36 T HN 1.008 nan 8.240 nan 0.000 0.532 37 G N 2.661 111.307 108.800 -0.256 0.000 2.176 37 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.253 37 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.253 37 G C 0.004 174.624 174.900 -0.467 0.000 0.979 37 G CA 0.329 45.212 45.100 -0.361 0.000 0.641 37 G HN 0.826 nan 8.290 nan 0.000 0.530 38 H N -0.786 118.277 119.070 -0.011 0.000 3.315 38 H HA 0.769 5.324 4.556 -0.001 0.000 0.280 38 H C -0.069 175.275 175.328 0.027 0.000 1.664 38 H CA -0.074 56.005 56.048 0.052 0.000 1.531 38 H CB 1.106 30.966 29.762 0.165 0.000 1.673 38 H HN 0.125 nan 8.280 nan 0.000 0.857 39 T N 1.694 116.388 114.554 0.233 0.000 2.829 39 T HA 0.462 4.811 4.350 -0.001 0.000 0.280 39 T C -0.725 174.043 174.700 0.113 0.000 0.999 39 T CA -0.745 61.420 62.100 0.108 0.000 0.983 39 T CB 0.591 69.504 68.868 0.076 0.000 0.968 39 T HN 0.174 nan 8.240 nan 0.000 0.446 40 L N 2.919 124.141 121.223 -0.001 0.000 2.313 40 L HA 0.674 5.013 4.340 -0.001 0.000 0.283 40 L C -0.725 176.152 176.870 0.012 0.000 1.013 40 L CA -1.104 53.711 54.840 -0.041 0.000 0.816 40 L CB 1.788 43.653 42.059 -0.323 0.000 1.236 40 L HN 0.321 nan 8.230 nan 0.000 0.419 41 V N 4.993 124.953 119.914 0.076 0.000 2.417 41 V HA 0.552 4.671 4.120 -0.001 0.000 0.291 41 V C 0.062 176.204 176.094 0.079 0.000 1.024 41 V CA -0.441 61.883 62.300 0.040 0.000 0.861 41 V CB 1.653 33.478 31.823 0.004 0.000 0.985 41 V HN 0.790 nan 8.190 nan 0.000 0.436 42 M N 3.359 122.986 119.600 0.045 0.000 2.550 42 M HA 0.822 5.302 4.480 -0.001 0.000 0.292 42 M C 0.115 176.399 176.300 -0.027 0.000 1.221 42 M CA -0.559 54.772 55.300 0.052 0.000 0.873 42 M CB 2.099 34.809 32.600 0.183 0.000 1.727 42 M HN 0.583 nan 8.290 nan 0.000 0.459 43 G N 1.119 109.884 108.800 -0.058 0.000 2.636 43 G HA2 0.163 4.123 3.960 -0.001 0.000 0.246 43 G HA3 0.163 4.123 3.960 -0.001 0.000 0.246 43 G C 0.508 175.382 174.900 -0.043 0.000 1.216 43 G CA -0.477 44.578 45.100 -0.076 0.000 0.854 43 G HN 0.943 nan 8.290 nan 0.000 0.572 44 R N 0.422 120.867 120.500 -0.092 0.000 2.127 44 R HA -0.087 4.252 4.340 -0.001 0.000 0.238 44 R C 2.148 178.487 176.300 0.065 0.000 1.134 44 R CA 1.588 57.644 56.100 -0.074 0.000 0.975 44 R CB -0.245 29.957 30.300 -0.163 0.000 0.865 44 R HN 0.632 nan 8.270 nan 0.000 0.447 45 K N -0.972 119.442 120.400 0.023 0.000 2.103 45 K HA -0.020 4.299 4.320 -0.001 0.000 0.204 45 K C 2.051 178.661 176.600 0.016 0.000 1.052 45 K CA 1.592 57.892 56.287 0.021 0.000 0.945 45 K CB -0.013 32.484 32.500 -0.005 0.000 0.722 45 K HN 0.156 nan 8.250 nan 0.000 0.443 46 T N 1.429 115.995 114.554 0.020 0.000 2.674 46 T HA -0.159 4.191 4.350 -0.001 0.000 0.265 46 T C 1.483 176.228 174.700 0.075 0.000 1.039 46 T CA 1.237 63.350 62.100 0.021 0.000 1.150 46 T CB -0.405 68.472 68.868 0.014 0.000 0.864 46 T HN 0.218 nan 8.240 nan 0.000 0.427 47 F N 1.774 121.739 119.950 0.026 0.000 2.120 47 F HA -0.184 4.342 4.527 -0.001 0.000 0.300 47 F C 2.349 178.193 175.800 0.074 0.000 1.095 47 F CA 1.657 59.698 58.000 0.068 0.000 1.249 47 F CB -0.095 38.958 39.000 0.089 0.000 0.995 47 F HN 0.140 nan 8.300 nan 0.000 0.480 48 E N -0.232 119.929 120.200 -0.064 0.000 2.208 48 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 48 E C 2.298 178.790 176.600 -0.180 0.000 0.988 48 E CA 1.114 57.421 56.400 -0.155 0.000 0.828 48 E CB -0.074 29.652 29.700 0.043 0.000 0.763 48 E HN 0.546 nan 8.360 nan 0.000 0.478 49 S N 0.104 115.725 115.700 -0.133 0.000 2.383 49 S HA -0.141 4.328 4.470 -0.001 0.000 0.227 49 S C 1.969 176.477 174.600 -0.154 0.000 1.026 49 S CA 0.765 58.890 58.200 -0.126 0.000 0.981 49 S CB -0.345 62.792 63.200 -0.105 0.000 0.818 49 S HN 0.201 nan 8.310 nan 0.000 0.472 50 I N 1.482 121.935 120.570 -0.195 0.000 2.193 50 I HA 0.143 4.313 4.170 -0.001 0.000 0.240 50 I C 2.566 178.521 176.117 -0.270 0.000 1.084 50 I CA 1.050 62.237 61.300 -0.188 0.000 1.365 50 I CB -0.949 36.977 38.000 -0.123 0.000 1.064 50 I HN 0.562 nan 8.210 nan 0.000 0.410 51 G N 0.689 109.177 108.800 -0.520 0.000 2.317 51 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.227 51 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.227 51 G C 0.190 174.867 174.900 -0.372 0.000 1.042 51 G CA 0.444 45.276 45.100 -0.446 0.000 0.623 51 G HN 0.417 nan 8.290 nan 0.000 0.509 52 K N 0.877 121.138 120.400 -0.232 0.000 2.395 52 K HA 0.782 5.101 4.320 -0.001 0.000 0.247 52 K C -2.994 173.723 176.600 0.196 0.000 0.973 52 K CA -2.765 53.538 56.287 0.027 0.000 0.828 52 K CB 0.874 33.394 32.500 0.032 0.000 1.272 52 K HN 0.151 nan 8.250 nan 0.000 0.439 53 P HA 0.105 nan 4.420 nan 0.000 0.269 53 P C -0.399 176.965 177.300 0.108 0.000 1.209 53 P CA -0.249 63.007 63.100 0.260 0.000 0.776 53 P CB 0.421 32.217 31.700 0.159 0.000 0.876 54 L N 3.845 125.104 121.223 0.060 0.000 2.367 54 L HA 0.264 4.604 4.340 -0.001 0.000 0.275 54 L C -1.945 174.911 176.870 -0.025 0.000 1.129 54 L CA -1.984 52.855 54.840 -0.002 0.000 0.839 54 L CB 0.028 42.053 42.059 -0.057 0.000 1.133 54 L HN 0.178 nan 8.230 nan 0.000 0.453 55 P HA 0.093 nan 4.420 nan 0.000 0.270 55 P C -0.280 176.988 177.300 -0.053 0.000 1.223 55 P CA -0.118 62.964 63.100 -0.030 0.000 0.785 55 P CB 0.265 31.950 31.700 -0.025 0.000 0.923 56 N N -1.250 117.418 118.700 -0.053 0.000 2.776 56 N HA -0.196 4.543 4.740 -0.001 0.000 0.249 56 N C -0.170 175.286 175.510 -0.089 0.000 1.111 56 N CA 0.356 53.365 53.050 -0.068 0.000 0.711 56 N CB -1.053 37.392 38.487 -0.070 0.000 1.065 56 N HN 0.612 nan 8.380 nan 0.000 0.556 57 R N -1.306 119.146 120.500 -0.081 0.000 2.709 57 R HA 0.358 4.698 4.340 -0.001 0.000 0.270 57 R C -1.529 174.736 176.300 -0.060 0.000 1.038 57 R CA -1.015 55.035 56.100 -0.084 0.000 0.872 57 R CB 1.003 31.234 30.300 -0.115 0.000 1.259 57 R HN -0.086 nan 8.270 nan 0.000 0.473 58 R N 1.758 122.233 120.500 -0.041 0.000 2.421 58 R HA 0.159 4.498 4.340 -0.001 0.000 0.305 58 R C -0.710 175.564 176.300 -0.042 0.000 1.039 58 R CA 0.061 56.143 56.100 -0.031 0.000 1.003 58 R CB 0.333 30.626 30.300 -0.012 0.000 0.959 58 R HN 0.534 nan 8.270 nan 0.000 0.427 59 N N 3.088 121.762 118.700 -0.043 0.000 2.457 59 N HA 0.162 4.901 4.740 -0.001 0.000 0.250 59 N C -0.924 174.548 175.510 -0.065 0.000 0.982 59 N CA -0.276 52.748 53.050 -0.043 0.000 0.941 59 N CB 2.130 40.610 38.487 -0.012 0.000 1.120 59 N HN 0.145 nan 8.380 nan 0.000 0.505 60 V N 3.014 122.890 119.914 -0.062 0.000 2.384 60 V HA 0.334 4.453 4.120 -0.001 0.000 0.287 60 V C 0.103 176.128 176.094 -0.115 0.000 1.020 60 V CA -0.702 61.544 62.300 -0.090 0.000 0.850 60 V CB 1.943 33.723 31.823 -0.072 0.000 0.987 60 V HN 0.265 nan 8.190 nan 0.000 0.436 61 V N 6.178 125.977 119.914 -0.192 0.000 2.417 61 V HA 0.433 4.552 4.120 -0.001 0.000 0.291 61 V C -0.310 175.600 176.094 -0.307 0.000 1.024 61 V CA -0.648 61.497 62.300 -0.258 0.000 0.861 61 V CB 1.746 33.316 31.823 -0.422 0.000 0.985 61 V HN 0.684 nan 8.190 nan 0.000 0.436 62 L N 5.411 126.489 121.223 -0.242 0.000 2.276 62 L HA 0.814 5.154 4.340 -0.001 0.000 0.286 62 L C -0.025 176.700 176.870 -0.241 0.000 1.061 62 L CA 1.133 55.839 54.840 -0.224 0.000 0.807 62 L CB 1.334 43.305 42.059 -0.147 0.000 1.177 62 L HN 0.854 nan 8.230 nan 0.000 0.429 63 T N 1.249 115.672 114.554 -0.218 0.000 2.802 63 T HA 0.368 4.717 4.350 -0.001 0.000 0.311 63 T C 0.468 175.216 174.700 0.080 0.000 1.405 63 T CA 0.099 62.111 62.100 -0.146 0.000 1.016 63 T CB 1.178 69.837 68.868 -0.349 0.000 1.352 63 T HN 0.684 nan 8.240 nan 0.000 0.498 64 S N 0.801 116.541 115.700 0.065 0.000 2.535 64 S HA 0.198 4.668 4.470 -0.001 0.000 0.214 64 S C 0.389 175.014 174.600 0.042 0.000 0.980 64 S CA -0.126 58.121 58.200 0.078 0.000 0.907 64 S CB -0.027 63.184 63.200 0.018 0.000 0.790 64 S HN 0.691 nan 8.310 nan 0.000 0.510 65 D N 3.427 123.884 120.400 0.095 0.000 2.346 65 D HA 0.097 4.736 4.640 -0.001 0.000 0.260 65 D C 1.377 177.778 176.300 0.168 0.000 1.252 65 D CA 0.492 54.565 54.000 0.121 0.000 0.895 65 D CB 1.439 42.353 40.800 0.189 0.000 1.097 65 D HN 0.367 nan 8.370 nan 0.000 0.489 66 T N 0.134 114.707 114.554 0.032 0.000 3.085 66 T HA -0.047 4.302 4.350 -0.001 0.000 0.263 66 T C 1.588 176.345 174.700 0.096 0.000 1.127 66 T CA 0.590 62.689 62.100 -0.001 0.000 1.103 66 T CB 0.101 68.908 68.868 -0.103 0.000 0.921 66 T HN 0.137 nan 8.240 nan 0.000 0.510 67 S N 0.339 116.104 115.700 0.109 0.000 2.470 67 S HA 0.275 4.745 4.470 -0.001 0.000 0.225 67 S C 0.256 174.927 174.600 0.119 0.000 1.006 67 S CA -0.549 57.705 58.200 0.090 0.000 0.934 67 S CB -0.507 62.730 63.200 0.062 0.000 0.778 67 S HN 0.663 nan 8.310 nan 0.000 0.517 68 F N 4.131 124.112 119.950 0.052 0.000 2.571 68 F HA 0.148 4.674 4.527 -0.001 0.000 0.390 68 F C 0.393 176.197 175.800 0.007 0.000 1.043 68 F CA 0.216 58.236 58.000 0.034 0.000 1.164 68 F CB 0.147 39.170 39.000 0.037 0.000 1.049 68 F HN 0.032 nan 8.300 nan 0.000 0.552 69 N N 5.504 123.975 118.700 -0.382 0.000 2.425 69 N HA 0.443 5.182 4.740 -0.001 0.000 0.289 69 N C -2.204 173.074 175.510 -0.387 0.000 1.074 69 N CA -0.364 52.535 53.050 -0.252 0.000 0.905 69 N CB 2.055 40.483 38.487 -0.098 0.000 1.586 69 N HN 0.379 nan 8.380 nan 0.000 0.490 70 V N 2.063 121.800 119.914 -0.294 0.000 2.686 70 V HA 0.291 4.411 4.120 -0.001 0.000 0.306 70 V C -0.236 175.800 176.094 -0.096 0.000 1.065 70 V CA -0.938 61.238 62.300 -0.207 0.000 0.894 70 V CB 1.903 33.589 31.823 -0.227 0.000 1.004 70 V HN 0.543 nan 8.190 nan 0.000 0.424 71 E N 2.858 123.027 120.200 -0.052 0.000 2.585 71 E HA 0.246 4.596 4.350 -0.001 0.000 0.252 71 E C 1.220 177.813 176.600 -0.011 0.000 0.981 71 E CA 1.375 57.759 56.400 -0.026 0.000 0.943 71 E CB 0.492 30.184 29.700 -0.013 0.000 0.923 71 E HN 1.227 nan 8.360 nan 0.000 0.486 72 G N 1.960 110.748 108.800 -0.019 0.000 2.132 72 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.234 72 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.234 72 G C -0.070 174.814 174.900 -0.027 0.000 0.989 72 G CA 0.090 45.183 45.100 -0.012 0.000 0.676 72 G HN 0.384 nan 8.290 nan 0.000 0.522 73 V N 1.139 121.018 119.914 -0.058 0.000 2.569 73 V HA 0.446 4.566 4.120 -0.001 0.000 0.301 73 V C -0.807 175.242 176.094 -0.075 0.000 1.044 73 V CA -1.231 61.007 62.300 -0.104 0.000 0.874 73 V CB 1.889 33.574 31.823 -0.230 0.000 1.002 73 V HN 0.240 nan 8.190 nan 0.000 0.424 74 D N 3.095 123.450 120.400 -0.074 0.000 2.264 74 D HA 0.515 5.155 4.640 -0.001 0.000 0.249 74 D C -0.289 175.951 176.300 -0.099 0.000 1.070 74 D CA -0.082 53.877 54.000 -0.067 0.000 0.912 74 D CB 2.352 43.116 40.800 -0.060 0.000 1.193 74 D HN 0.243 nan 8.370 nan 0.000 0.427 75 V N 2.344 122.191 119.914 -0.111 0.000 2.555 75 V HA 0.500 4.620 4.120 -0.001 0.000 0.302 75 V C 0.361 176.265 176.094 -0.316 0.000 1.038 75 V CA -0.811 61.362 62.300 -0.210 0.000 0.887 75 V CB 1.529 33.267 31.823 -0.142 0.000 0.991 75 V HN 0.422 nan 8.190 nan 0.000 0.434 76 I N 0.428 120.765 120.570 -0.389 0.000 2.957 76 I HA 0.633 4.802 4.170 -0.001 0.000 0.310 76 I C 0.053 175.874 176.117 -0.492 0.000 1.063 76 I CA -0.642 60.434 61.300 -0.373 0.000 1.033 76 I CB 2.527 40.415 38.000 -0.188 0.000 1.230 76 I HN 0.511 nan 8.210 nan 0.000 0.447 77 H N 1.565 120.603 119.070 -0.053 0.000 3.241 77 H HA 0.285 4.841 4.556 -0.001 0.000 0.260 77 H C 0.080 175.384 175.328 -0.039 0.000 1.084 77 H CA 0.322 56.341 56.048 -0.048 0.000 1.203 77 H CB 0.792 30.538 29.762 -0.027 0.000 1.524 77 H HN 0.776 nan 8.280 nan 0.000 0.521 78 S N -0.578 115.151 115.700 0.049 0.000 2.595 78 S HA 0.256 4.725 4.470 -0.001 0.000 0.281 78 S C 0.799 175.386 174.600 -0.022 0.000 1.117 78 S CA -0.711 57.504 58.200 0.024 0.000 0.873 78 S CB 1.931 65.158 63.200 0.044 0.000 1.108 78 S HN -0.074 nan 8.310 nan 0.000 0.477 79 I N 1.606 122.164 120.570 -0.020 0.000 2.423 79 I HA -0.133 4.036 4.170 -0.001 0.000 0.254 79 I C 2.126 178.176 176.117 -0.113 0.000 1.151 79 I CA 1.612 62.873 61.300 -0.065 0.000 1.421 79 I CB -0.315 37.679 38.000 -0.010 0.000 1.079 79 I HN 0.745 nan 8.210 nan 0.000 0.431 80 E N -0.054 120.161 120.200 0.025 0.000 2.208 80 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 80 E C 1.553 178.201 176.600 0.079 0.000 0.988 80 E CA 0.893 57.389 56.400 0.159 0.000 0.828 80 E CB -0.495 29.308 29.700 0.173 0.000 0.763 80 E HN 0.573 nan 8.360 nan 0.000 0.478 81 D N 0.914 121.306 120.400 -0.014 0.000 2.264 81 D HA -0.061 4.579 4.640 -0.001 0.000 0.208 81 D C 2.048 178.299 176.300 -0.083 0.000 0.966 81 D CA 0.378 54.363 54.000 -0.026 0.000 0.864 81 D CB -0.081 40.696 40.800 -0.038 0.000 0.933 81 D HN 0.239 nan 8.370 nan 0.000 0.499 82 I N 0.498 120.938 120.570 -0.217 0.000 2.163 82 I HA -0.319 3.851 4.170 -0.001 0.000 0.243 82 I C 1.942 177.926 176.117 -0.221 0.000 1.085 82 I CA 1.148 62.277 61.300 -0.286 0.000 1.347 82 I CB -0.369 37.363 38.000 -0.447 0.000 1.044 82 I HN -0.006 nan 8.210 nan 0.000 0.408 83 Y N -0.037 120.271 120.300 0.012 0.000 2.483 83 Y HA -0.194 4.356 4.550 -0.000 0.000 0.291 83 Y C 2.327 178.233 175.900 0.009 0.000 1.143 83 Y CA 0.569 58.677 58.100 0.012 0.000 1.289 83 Y CB -0.647 37.820 38.460 0.012 0.000 0.983 83 Y HN 0.190 nan 8.280 nan 0.000 0.556 84 Q N 0.129 119.998 119.800 0.115 0.000 2.403 84 Q HA 0.186 4.526 4.340 -0.001 0.000 0.203 84 Q C -0.271 175.753 176.000 0.040 0.000 0.932 84 Q CA 0.233 56.079 55.803 0.071 0.000 0.945 84 Q CB -0.133 28.637 28.738 0.053 0.000 1.045 84 Q HN 0.410 nan 8.270 nan 0.000 0.511 85 L N 2.796 124.035 121.223 0.027 0.000 2.319 85 L HA 0.304 4.644 4.340 -0.001 0.000 0.280 85 L C -1.806 175.084 176.870 0.034 0.000 1.099 85 L CA -1.803 53.048 54.840 0.017 0.000 0.828 85 L CB 0.325 42.383 42.059 -0.001 0.000 1.150 85 L HN 0.025 nan 8.230 nan 0.000 0.442 86 P HA 0.331 nan 4.420 nan 0.000 0.271 86 P C 0.272 177.608 177.300 0.060 0.000 1.218 86 P CA 0.268 63.393 63.100 0.042 0.000 0.780 86 P CB 1.339 33.061 31.700 0.035 0.000 0.901 87 G N 0.835 109.675 108.800 0.067 0.000 2.548 87 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.208 87 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.208 87 G C -1.158 173.806 174.900 0.106 0.000 1.308 87 G CA -0.517 44.648 45.100 0.108 0.000 0.924 87 G HN 0.906 nan 8.290 nan 0.000 0.540 88 H N -0.424 118.651 119.070 0.009 0.000 2.723 88 H HA 0.518 5.074 4.556 -0.000 0.000 0.294 88 H C -0.203 175.006 175.328 -0.198 0.000 1.079 88 H CA -0.514 55.413 56.048 -0.203 0.000 1.411 88 H CB 0.698 30.185 29.762 -0.459 0.000 1.439 88 H HN 0.400 nan 8.280 nan 0.000 0.474 89 V N 7.440 127.342 119.914 -0.020 0.000 2.384 89 V HA 0.161 4.281 4.120 -0.001 0.000 0.287 89 V C -0.642 175.311 176.094 -0.236 0.000 1.020 89 V CA -0.544 61.717 62.300 -0.064 0.000 0.850 89 V CB 0.773 32.599 31.823 0.005 0.000 0.987 89 V HN 0.611 nan 8.190 nan 0.000 0.436 90 F N 4.900 124.838 119.950 -0.020 0.000 2.385 90 F HA 0.503 5.030 4.527 -0.000 0.000 0.360 90 F C 0.474 176.352 175.800 0.131 0.000 1.122 90 F CA -0.842 57.178 58.000 0.033 0.000 1.090 90 F CB 1.099 40.061 39.000 -0.063 0.000 1.150 90 F HN 0.246 nan 8.300 nan 0.000 0.472 91 I N 4.694 125.463 120.570 0.332 0.000 2.494 91 I HA -0.089 4.080 4.170 -0.001 0.000 0.289 91 I C 0.533 176.933 176.117 0.473 0.000 1.106 91 I CA 0.621 62.109 61.300 0.313 0.000 1.369 91 I CB -0.413 37.757 38.000 0.284 0.000 1.410 91 I HN 0.764 nan 8.210 nan 0.000 0.523 92 F N 4.468 124.500 119.950 0.136 0.000 2.678 92 F HA 0.441 4.967 4.527 -0.001 0.000 0.305 92 F C 1.027 176.870 175.800 0.072 0.000 1.090 92 F CA 0.333 58.426 58.000 0.157 0.000 1.272 92 F CB 0.820 39.877 39.000 0.096 0.000 1.060 92 F HN 0.639 nan 8.300 nan 0.000 0.576 93 G N -0.053 108.606 108.800 -0.234 0.000 2.326 93 G HA2 0.319 4.279 3.960 -0.001 0.000 0.413 93 G HA3 0.319 4.279 3.960 -0.001 0.000 0.413 93 G C -0.640 174.035 174.900 -0.375 0.000 1.444 93 G CA -0.589 44.199 45.100 -0.519 0.000 1.002 93 G HN 0.383 nan 8.290 nan 0.000 0.649 94 G N -1.277 107.326 108.800 -0.328 0.000 3.247 94 G HA2 0.536 4.496 3.960 -0.001 0.000 0.163 94 G HA3 0.536 4.496 3.960 -0.001 0.000 0.163 94 G C 1.092 175.860 174.900 -0.220 0.000 1.206 94 G CA 1.059 46.001 45.100 -0.264 0.000 0.918 94 G HN 1.014 nan 8.290 nan 0.000 0.625 95 Q N -0.549 119.275 119.800 0.039 0.000 2.061 95 Q HA -0.169 4.171 4.340 -0.001 0.000 0.204 95 Q C 2.466 178.505 176.000 0.065 0.000 0.984 95 Q CA 3.306 59.200 55.803 0.152 0.000 0.846 95 Q CB -0.665 28.169 28.738 0.159 0.000 0.902 95 Q HN 0.598 nan 8.270 nan 0.000 0.421 96 T N -0.536 114.021 114.554 0.004 0.000 2.777 96 T HA -0.155 4.194 4.350 -0.001 0.000 0.266 96 T C 1.822 176.502 174.700 -0.034 0.000 1.040 96 T CA 1.076 63.172 62.100 -0.007 0.000 1.141 96 T CB -0.424 68.437 68.868 -0.013 0.000 0.868 96 T HN 0.258 nan 8.240 nan 0.000 0.444 97 L N 0.252 121.413 121.223 -0.102 0.000 2.017 97 L HA 0.045 4.385 4.340 -0.001 0.000 0.208 97 L C 2.380 179.213 176.870 -0.061 0.000 1.073 97 L CA 1.563 56.328 54.840 -0.125 0.000 0.745 97 L CB -1.241 40.693 42.059 -0.210 0.000 0.894 97 L HN 0.218 nan 8.230 nan 0.000 0.432 98 Y N 0.271 120.564 120.300 -0.011 0.000 2.165 98 Y HA -0.262 4.287 4.550 -0.001 0.000 0.286 98 Y C 2.704 178.523 175.900 -0.135 0.000 1.155 98 Y CA 1.616 59.667 58.100 -0.082 0.000 1.164 98 Y CB -0.825 37.527 38.460 -0.179 0.000 0.978 98 Y HN 0.354 nan 8.280 nan 0.000 0.513 99 E N -0.057 120.173 120.200 0.050 0.000 2.110 99 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 99 E C 1.903 178.516 176.600 0.023 0.000 0.988 99 E CA 1.463 57.866 56.400 0.006 0.000 0.804 99 E CB -0.027 29.679 29.700 0.011 0.000 0.745 99 E HN 0.571 nan 8.360 nan 0.000 0.458 100 E N -0.821 119.397 120.200 0.029 0.000 2.158 100 E HA -0.088 4.262 4.350 -0.001 0.000 0.191 100 E C 1.606 178.245 176.600 0.065 0.000 0.982 100 E CA 0.635 57.057 56.400 0.037 0.000 0.823 100 E CB 0.192 29.903 29.700 0.018 0.000 0.766 100 E HN 0.221 nan 8.360 nan 0.000 0.468 101 M N -0.032 119.615 119.600 0.080 0.000 2.534 101 M HA 0.122 4.602 4.480 -0.001 0.000 0.263 101 M C 2.141 178.529 176.300 0.147 0.000 1.152 101 M CA 0.319 55.689 55.300 0.117 0.000 1.145 101 M CB -0.275 32.397 32.600 0.121 0.000 1.333 101 M HN 0.113 nan 8.290 nan 0.000 0.477 102 I N 1.167 121.807 120.570 0.117 0.000 2.248 102 I HA -0.332 3.837 4.170 -0.001 0.000 0.248 102 I C 1.174 177.413 176.117 0.204 0.000 1.107 102 I CA 1.599 62.975 61.300 0.126 0.000 1.373 102 I CB 0.019 38.015 38.000 -0.007 0.000 1.055 102 I HN 0.194 nan 8.210 nan 0.000 0.418 103 D N 0.539 121.028 120.400 0.149 0.000 2.347 103 D HA -0.076 4.564 4.640 -0.001 0.000 0.215 103 D C 1.757 178.132 176.300 0.124 0.000 0.976 103 D CA 0.717 54.794 54.000 0.128 0.000 0.884 103 D CB 0.073 40.922 40.800 0.082 0.000 0.915 103 D HN 0.395 nan 8.370 nan 0.000 0.526 104 K N 0.413 120.908 120.400 0.159 0.000 2.354 104 K HA 0.114 4.434 4.320 -0.001 0.000 0.194 104 K C 0.862 177.578 176.600 0.194 0.000 1.038 104 K CA 0.030 56.420 56.287 0.171 0.000 1.052 104 K CB 0.878 33.528 32.500 0.250 0.000 0.861 104 K HN 0.100 nan 8.250 nan 0.000 0.535 105 V N 0.460 120.511 119.914 0.228 0.000 2.775 105 V HA 0.124 4.243 4.120 -0.001 0.000 0.299 105 V C 0.807 177.052 176.094 0.250 0.000 1.062 105 V CA -0.217 62.228 62.300 0.242 0.000 1.063 105 V CB 0.974 32.951 31.823 0.257 0.000 0.994 105 V HN -0.012 nan 8.190 nan 0.000 0.483 106 D N 1.404 121.923 120.400 0.198 0.000 2.183 106 D HA 0.047 4.686 4.640 -0.001 0.000 0.203 106 D C 0.192 176.652 176.300 0.266 0.000 0.969 106 D CA 1.614 55.714 54.000 0.166 0.000 0.842 106 D CB 0.251 41.113 40.800 0.103 0.000 0.957 106 D HN 0.836 nan 8.370 nan 0.000 0.484 107 D N -0.950 119.629 120.400 0.298 0.000 2.837 107 D HA 0.341 4.981 4.640 -0.001 0.000 0.220 107 D C -1.153 175.239 176.300 0.153 0.000 1.236 107 D CA -0.405 53.741 54.000 0.244 0.000 0.838 107 D CB 1.840 42.800 40.800 0.267 0.000 1.647 107 D HN -0.249 nan 8.370 nan 0.000 0.486 108 M N 2.485 122.069 119.600 -0.027 0.000 2.327 108 M HA 0.337 4.816 4.480 -0.001 0.000 0.298 108 M C -1.393 174.843 176.300 -0.107 0.000 1.065 108 M CA -0.758 54.468 55.300 -0.123 0.000 0.916 108 M CB 2.387 34.673 32.600 -0.523 0.000 1.630 108 M HN 0.317 nan 8.290 nan 0.000 0.442 109 Y N 3.695 124.073 120.300 0.130 0.000 2.478 109 Y HA 0.545 5.095 4.550 -0.001 0.000 0.329 109 Y C -0.389 175.560 175.900 0.082 0.000 0.967 109 Y CA -0.364 57.841 58.100 0.176 0.000 1.255 109 Y CB 0.844 39.441 38.460 0.229 0.000 1.103 109 Y HN 0.500 nan 8.280 nan 0.000 0.497 110 I N 2.996 123.624 120.570 0.096 0.000 2.378 110 I HA 0.299 4.469 4.170 -0.001 0.000 0.291 110 I C -0.287 175.788 176.117 -0.071 0.000 0.992 110 I CA -0.608 60.634 61.300 -0.096 0.000 1.154 110 I CB 1.813 39.650 38.000 -0.273 0.000 1.315 110 I HN 0.420 nan 8.210 nan 0.000 0.448 111 T N 5.821 120.291 114.554 -0.141 0.000 2.762 111 T HA 0.257 4.607 4.350 -0.001 0.000 0.303 111 T C 0.081 174.491 174.700 -0.484 0.000 0.977 111 T CA -0.403 61.521 62.100 -0.294 0.000 0.961 111 T CB 0.701 69.437 68.868 -0.220 0.000 0.944 111 T HN 0.188 nan 8.240 nan 0.000 0.481 112 V N 5.935 125.558 119.914 -0.484 0.000 2.405 112 V HA 0.170 4.289 4.120 -0.001 0.000 0.264 112 V C 0.530 176.363 176.094 -0.435 0.000 1.048 112 V CA -0.689 61.304 62.300 -0.511 0.000 0.966 112 V CB -0.074 31.561 31.823 -0.314 0.000 1.015 112 V HN 0.709 nan 8.190 nan 0.000 0.477 113 I N 5.270 125.521 120.570 -0.532 0.000 2.363 113 I HA 0.185 4.355 4.170 -0.001 0.000 0.292 113 I C 0.956 176.927 176.117 -0.245 0.000 1.075 113 I CA -0.123 60.873 61.300 -0.507 0.000 1.333 113 I CB 0.567 37.952 38.000 -1.025 0.000 1.415 113 I HN 0.607 nan 8.210 nan 0.000 0.502 114 E N 6.149 126.258 120.200 -0.151 0.000 2.614 114 E HA 0.326 4.676 4.350 -0.001 0.000 0.321 114 E C 0.638 177.217 176.600 -0.035 0.000 1.354 114 E CA -0.086 56.265 56.400 -0.080 0.000 1.469 114 E CB 0.189 29.841 29.700 -0.081 0.000 1.197 114 E HN 0.808 nan 8.360 nan 0.000 0.497 115 G N 0.438 109.248 108.800 0.016 0.000 2.682 115 G HA2 0.528 4.487 3.960 -0.001 0.000 0.290 115 G HA3 0.528 4.487 3.960 -0.001 0.000 0.290 115 G C -1.076 173.853 174.900 0.049 0.000 1.425 115 G CA -0.822 44.279 45.100 0.000 0.000 0.807 115 G HN 0.037 nan 8.290 nan 0.000 0.482 116 K N 0.595 120.911 120.400 -0.140 0.000 2.572 116 K HA 0.444 4.764 4.320 -0.001 0.000 0.244 116 K C -1.431 175.084 176.600 -0.142 0.000 0.965 116 K CA -0.270 56.003 56.287 -0.022 0.000 0.943 116 K CB 1.319 33.799 32.500 -0.034 0.000 1.154 116 K HN 0.326 nan 8.250 nan 0.000 0.447 117 F N 1.033 121.007 119.950 0.040 0.000 2.470 117 F HA 0.441 4.968 4.527 -0.001 0.000 0.329 117 F C 0.766 176.528 175.800 -0.063 0.000 1.072 117 F CA -1.138 56.870 58.000 0.012 0.000 0.989 117 F CB 1.204 40.274 39.000 0.117 0.000 1.193 117 F HN 0.308 nan 8.300 nan 0.000 0.481 118 R N 1.120 121.607 120.500 -0.022 0.000 2.442 118 R HA 0.573 4.912 4.340 -0.001 0.000 0.291 118 R C -0.407 175.717 176.300 -0.293 0.000 1.069 118 R CA 0.150 56.120 56.100 -0.216 0.000 1.022 118 R CB 0.223 30.248 30.300 -0.457 0.000 0.976 118 R HN 0.834 nan 8.270 nan 0.000 0.443 119 G N 1.903 110.667 108.800 -0.059 0.000 2.695 119 G HA2 0.275 4.235 3.960 -0.001 0.000 0.290 119 G HA3 0.275 4.235 3.960 -0.001 0.000 0.290 119 G C -1.066 174.039 174.900 0.342 0.000 1.410 119 G CA -0.430 44.740 45.100 0.116 0.000 0.844 119 G HN 0.713 nan 8.290 nan 0.000 0.478 120 D N -1.905 118.708 120.400 0.354 0.000 2.498 120 D HA 0.150 4.789 4.640 -0.001 0.000 0.223 120 D C 0.757 177.237 176.300 0.299 0.000 1.125 120 D CA 0.302 54.504 54.000 0.336 0.000 0.835 120 D CB 0.484 41.418 40.800 0.223 0.000 1.086 120 D HN 0.422 nan 8.370 nan 0.000 0.510 121 T N -0.827 113.820 114.554 0.154 0.000 2.829 121 T HA 0.667 5.016 4.350 -0.001 0.000 0.280 121 T C -0.743 173.963 174.700 0.011 0.000 0.999 121 T CA -0.640 61.556 62.100 0.161 0.000 0.983 121 T CB 1.490 70.407 68.868 0.083 0.000 0.968 121 T HN -0.071 nan 8.240 nan 0.000 0.446 122 F N 0.975 121.010 119.950 0.141 0.000 2.576 122 F HA 0.599 5.125 4.527 -0.001 0.000 0.313 122 F C -0.387 175.529 175.800 0.193 0.000 1.078 122 F CA -1.455 56.640 58.000 0.158 0.000 0.921 122 F CB 1.802 40.866 39.000 0.106 0.000 1.232 122 F HN 0.608 nan 8.300 nan 0.000 0.459 123 F N 5.561 125.622 119.950 0.184 0.000 2.399 123 F HA 0.463 4.989 4.527 -0.001 0.000 0.342 123 F C -2.018 173.843 175.800 0.102 0.000 1.106 123 F CA -2.359 55.681 58.000 0.067 0.000 1.196 123 F CB 0.670 39.588 39.000 -0.137 0.000 1.163 123 F HN 0.152 nan 8.300 nan 0.000 0.547 124 P HA 0.114 nan 4.420 nan 0.000 0.269 124 P C -2.710 174.615 177.300 0.041 0.000 1.209 124 P CA -1.102 61.901 63.100 -0.161 0.000 0.776 124 P CB -0.182 31.367 31.700 -0.251 0.000 0.876 125 P HA 0.028 nan 4.420 nan 0.000 0.265 125 P C -0.944 176.475 177.300 0.198 0.000 1.187 125 P CA 0.829 63.978 63.100 0.081 0.000 0.766 125 P CB -0.181 31.536 31.700 0.029 0.000 0.820 126 Y N -1.471 118.860 120.300 0.052 0.000 2.581 126 Y HA 0.693 5.242 4.550 -0.001 0.000 0.337 126 Y C -1.011 174.921 175.900 0.053 0.000 1.108 126 Y CA -1.090 57.062 58.100 0.087 0.000 1.033 126 Y CB 0.642 39.152 38.460 0.082 0.000 1.318 126 Y HN 0.206 nan 8.280 nan 0.000 0.459 127 T N 1.463 116.149 114.554 0.220 0.000 2.888 127 T HA 0.355 4.704 4.350 -0.001 0.000 0.284 127 T C 0.102 174.952 174.700 0.249 0.000 1.017 127 T CA -0.596 61.593 62.100 0.148 0.000 1.022 127 T CB 1.151 70.114 68.868 0.158 0.000 1.013 127 T HN 0.641 nan 8.240 nan 0.000 0.465 128 F N 0.355 120.463 119.950 0.264 0.000 2.604 128 F HA 0.046 4.572 4.527 -0.001 0.000 0.298 128 F C 2.118 178.038 175.800 0.199 0.000 1.131 128 F CA 0.547 58.716 58.000 0.283 0.000 1.457 128 F CB -0.557 38.548 39.000 0.175 0.000 1.095 128 F HN 0.642 nan 8.300 nan 0.000 0.574 129 E N -0.164 120.199 120.200 0.271 0.000 2.515 129 E HA -0.139 4.210 4.350 -0.001 0.000 0.201 129 E C 0.594 177.224 176.600 0.050 0.000 1.071 129 E CA 0.590 57.074 56.400 0.140 0.000 0.880 129 E CB -0.141 29.618 29.700 0.098 0.000 0.828 129 E HN 0.366 nan 8.360 nan 0.000 0.540 130 D N -1.512 118.903 120.400 0.025 0.000 2.500 130 D HA 0.094 4.734 4.640 -0.001 0.000 0.218 130 D C -0.832 175.106 176.300 -0.604 0.000 1.140 130 D CA 0.154 53.968 54.000 -0.310 0.000 0.830 130 D CB 0.460 41.005 40.800 -0.426 0.000 1.055 130 D HN 0.091 nan 8.370 nan 0.000 0.512 131 W N 1.536 122.864 121.300 0.047 0.000 2.900 131 W HA 0.396 5.056 4.660 0.000 0.000 0.336 131 W C 0.037 176.607 176.519 0.085 0.000 1.064 131 W CA -0.860 56.501 57.345 0.027 0.000 1.237 131 W CB 1.345 30.784 29.460 -0.034 0.000 1.391 131 W HN -0.358 nan 8.180 nan 0.000 0.468 132 E N 1.343 121.685 120.200 0.236 0.000 2.301 132 E HA 0.347 4.697 4.350 -0.001 0.000 0.275 132 E C -0.730 175.971 176.600 0.168 0.000 1.030 132 E CA -0.503 55.998 56.400 0.169 0.000 0.852 132 E CB 1.530 31.275 29.700 0.074 0.000 1.060 132 E HN 0.252 nan 8.360 nan 0.000 0.401 133 V N 4.609 124.619 119.914 0.161 0.000 2.352 133 V HA 0.046 4.165 4.120 -0.001 0.000 0.253 133 V C 1.076 177.200 176.094 0.050 0.000 1.083 133 V CA 0.329 62.705 62.300 0.127 0.000 0.993 133 V CB 0.220 32.126 31.823 0.137 0.000 1.111 133 V HN 0.833 nan 8.190 nan 0.000 0.490 134 A N 4.507 127.312 122.820 -0.025 0.000 1.930 134 A HA 0.113 4.433 4.320 -0.001 0.000 0.217 134 A C 1.099 178.719 177.584 0.060 0.000 1.175 134 A CA 1.342 53.353 52.037 -0.043 0.000 0.627 134 A CB -0.013 18.826 19.000 -0.269 0.000 0.815 134 A HN 1.006 nan 8.150 nan 0.000 0.443 135 S N -2.592 113.167 115.700 0.098 0.000 2.552 135 S HA 0.546 5.015 4.470 -0.001 0.000 0.272 135 S C -0.793 173.884 174.600 0.129 0.000 1.150 135 S CA 0.075 58.350 58.200 0.125 0.000 0.849 135 S CB 1.197 64.497 63.200 0.167 0.000 1.113 135 S HN 0.829 nan 8.310 nan 0.000 0.458 136 S N 1.009 116.769 115.700 0.099 0.000 2.672 136 S HA 0.705 5.175 4.470 -0.001 0.000 0.291 136 S C -1.480 173.165 174.600 0.074 0.000 1.145 136 S CA -0.480 57.770 58.200 0.083 0.000 1.013 136 S CB 0.901 64.126 63.200 0.042 0.000 1.017 136 S HN 0.994 nan 8.310 nan 0.000 0.487 137 V N 4.896 124.870 119.914 0.100 0.000 2.525 137 V HA 0.439 4.558 4.120 -0.001 0.000 0.299 137 V C -0.117 176.005 176.094 0.046 0.000 1.034 137 V CA -0.818 61.541 62.300 0.099 0.000 0.863 137 V CB 1.759 33.684 31.823 0.169 0.000 0.999 137 V HN 0.907 nan 8.190 nan 0.000 0.423 138 E N 2.723 122.901 120.200 -0.035 0.000 2.366 138 E HA 0.340 4.690 4.350 -0.001 0.000 0.266 138 E C 0.667 177.164 176.600 -0.172 0.000 1.015 138 E CA 0.015 56.323 56.400 -0.154 0.000 0.906 138 E CB 1.191 30.812 29.700 -0.131 0.000 0.979 138 E HN 0.879 nan 8.360 nan 0.000 0.443 139 G N 3.042 111.555 108.800 -0.477 0.000 2.544 139 G HA2 0.014 3.973 3.960 -0.001 0.000 0.242 139 G HA3 0.014 3.973 3.960 -0.001 0.000 0.242 139 G C -0.355 174.326 174.900 -0.365 0.000 1.247 139 G CA -0.367 44.415 45.100 -0.529 0.000 0.840 139 G HN 0.398 nan 8.290 nan 0.000 0.578 140 K N 1.417 121.782 120.400 -0.057 0.000 2.201 140 K HA 0.344 4.663 4.320 -0.001 0.000 0.278 140 K C 0.486 177.136 176.600 0.083 0.000 1.027 140 K CA -0.571 55.719 56.287 0.005 0.000 0.909 140 K CB 0.527 33.054 32.500 0.045 0.000 1.062 140 K HN 0.329 nan 8.250 nan 0.000 0.465 141 L N 2.984 124.234 121.223 0.045 0.000 2.473 141 L HA 0.191 4.530 4.340 -0.001 0.000 0.268 141 L C -0.052 176.858 176.870 0.066 0.000 1.215 141 L CA 0.367 55.251 54.840 0.073 0.000 0.823 141 L CB 0.577 42.657 42.059 0.035 0.000 1.099 141 L HN 0.839 nan 8.230 nan 0.000 0.483 142 D N -1.700 118.738 120.400 0.064 0.000 2.725 142 D HA 0.144 4.783 4.640 -0.001 0.000 0.292 142 D C 0.117 176.444 176.300 0.045 0.000 1.288 142 D CA -0.504 53.529 54.000 0.055 0.000 0.784 142 D CB 1.058 41.899 40.800 0.069 0.000 1.308 142 D HN 0.373 nan 8.370 nan 0.000 0.429 143 E N 0.230 120.452 120.200 0.036 0.000 2.047 143 E HA -0.091 4.259 4.350 -0.001 0.000 0.191 143 E C 1.160 177.781 176.600 0.034 0.000 0.987 143 E CA 1.397 57.815 56.400 0.030 0.000 0.799 143 E CB 0.131 29.845 29.700 0.023 0.000 0.752 143 E HN 0.167 nan 8.360 nan 0.000 0.449 144 K N 0.283 120.706 120.400 0.039 0.000 2.076 144 K HA 0.119 4.438 4.320 -0.001 0.000 0.204 144 K C 0.063 176.695 176.600 0.054 0.000 1.051 144 K CA 0.596 56.908 56.287 0.042 0.000 0.949 144 K CB 0.252 32.777 32.500 0.041 0.000 0.726 144 K HN 0.030 nan 8.250 nan 0.000 0.443 145 N N 0.925 119.662 118.700 0.061 0.000 2.621 145 N HA 0.052 4.792 4.740 -0.001 0.000 0.237 145 N C -0.356 175.200 175.510 0.076 0.000 0.997 145 N CA 0.086 53.170 53.050 0.056 0.000 0.918 145 N CB 1.610 40.138 38.487 0.069 0.000 1.122 145 N HN 0.166 nan 8.380 nan 0.000 0.510 146 T N -1.820 112.776 114.554 0.070 0.000 3.069 146 T HA 0.298 4.647 4.350 -0.001 0.000 0.252 146 T C 0.591 175.334 174.700 0.072 0.000 1.053 146 T CA 0.017 62.158 62.100 0.070 0.000 0.964 146 T CB -0.138 68.769 68.868 0.064 0.000 1.005 146 T HN 0.271 nan 8.240 nan 0.000 0.532 147 I N 1.881 122.498 120.570 0.079 0.000 2.406 147 I HA 0.460 4.629 4.170 -0.001 0.000 0.290 147 I C -2.795 173.395 176.117 0.122 0.000 0.999 147 I CA -3.141 58.203 61.300 0.074 0.000 1.124 147 I CB 1.933 39.982 38.000 0.080 0.000 1.289 147 I HN -0.191 nan 8.210 nan 0.000 0.441 148 P HA 0.118 nan 4.420 nan 0.000 0.268 148 P C -1.176 176.124 177.300 -0.000 0.000 1.204 148 P CA 0.400 63.510 63.100 0.016 0.000 0.768 148 P CB 0.334 32.002 31.700 -0.053 0.000 0.842 149 H N -0.730 118.183 119.070 -0.262 0.000 3.038 149 H HA 0.552 5.108 4.556 -0.001 0.000 0.362 149 H C -1.444 173.593 175.328 -0.485 0.000 1.167 149 H CA -0.865 54.934 56.048 -0.415 0.000 1.197 149 H CB 0.688 30.143 29.762 -0.512 0.000 1.840 149 H HN 0.136 nan 8.280 nan 0.000 0.540 150 T N 3.089 117.343 114.554 -0.500 0.000 2.841 150 T HA 0.332 4.682 4.350 -0.001 0.000 0.285 150 T C -0.457 173.949 174.700 -0.491 0.000 0.991 150 T CA -0.570 61.252 62.100 -0.462 0.000 0.966 150 T CB 0.471 69.197 68.868 -0.237 0.000 0.962 150 T HN 0.308 nan 8.240 nan 0.000 0.438 151 F N 3.215 123.082 119.950 -0.138 0.000 2.471 151 F HA 0.375 4.901 4.527 -0.001 0.000 0.365 151 F C 0.435 176.223 175.800 -0.020 0.000 1.095 151 F CA -0.881 57.043 58.000 -0.127 0.000 1.174 151 F CB 0.078 38.963 39.000 -0.192 0.000 1.105 151 F HN 0.214 nan 8.300 nan 0.000 0.535 152 L N 4.104 125.415 121.223 0.147 0.000 2.317 152 L HA 0.395 4.734 4.340 -0.001 0.000 0.281 152 L C -0.229 176.747 176.870 0.177 0.000 1.024 152 L CA -0.629 54.293 54.840 0.137 0.000 0.810 152 L CB 1.674 43.784 42.059 0.086 0.000 1.240 152 L HN 0.627 nan 8.230 nan 0.000 0.427 153 H N 4.727 123.804 119.070 0.011 0.000 2.685 153 H HA 0.386 4.941 4.556 -0.001 0.000 0.307 153 H C -1.431 173.833 175.328 -0.108 0.000 1.017 153 H CA -1.025 54.920 56.048 -0.172 0.000 1.237 153 H CB 1.162 30.822 29.762 -0.170 0.000 1.409 153 H HN 0.252 nan 8.280 nan 0.000 0.488 154 L N 6.976 128.087 121.223 -0.187 0.000 2.317 154 L HA 0.435 4.774 4.340 -0.001 0.000 0.281 154 L C 0.046 176.881 176.870 -0.059 0.000 1.024 154 L CA -0.698 54.075 54.840 -0.112 0.000 0.810 154 L CB 1.282 43.252 42.059 -0.147 0.000 1.240 154 L HN 0.616 nan 8.230 nan 0.000 0.427 155 I N 2.220 122.833 120.570 0.072 0.000 2.474 155 I HA 0.448 4.618 4.170 -0.001 0.000 0.294 155 I C 0.459 176.712 176.117 0.227 0.000 1.005 155 I CA -0.882 60.505 61.300 0.145 0.000 1.113 155 I CB 2.119 40.086 38.000 -0.055 0.000 1.289 155 I HN 0.528 nan 8.210 nan 0.000 0.436 156 R N 3.844 124.387 120.500 0.072 0.000 2.537 156 R HA 0.122 4.462 4.340 -0.001 0.000 0.280 156 R C -0.065 176.088 176.300 -0.245 0.000 1.058 156 R CA -0.245 55.601 56.100 -0.425 0.000 1.057 156 R CB 0.590 30.576 30.300 -0.523 0.000 0.973 156 R HN 0.426 nan 8.270 nan 0.000 0.438 157 K N 0.000 120.227 120.400 -0.288 0.000 2.780 157 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 157 K CA 0.000 56.186 56.287 -0.168 0.000 0.838 157 K CB 0.000 32.412 32.500 -0.147 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543