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 3nez_1_B DATA FIRST_RESID 6 DATA SEQUENCE AIIKEFMRFK THMEGSVNGH EFEIEGEGEG RPYEGTQTAK LKVTKGGPLP DATA SEQUENCE FAWDILSPQF XXXSKAYVKH PADIPDYLKL SFPEGFKWER VMNFEDGGVV DATA SEQUENCE TVTQDSSLQD GEFIYKVKLH GTNFPSDGPV MQKKTMGWEA SSERMYPEDG DATA SEQUENCE ALKGEIKLRL KLKDGGHYDA EVKTTYKAKK PVQLPGAYNA NYKLDITSHN DATA SEQUENCE EDYTIVEQYE RCEGRHS 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.599 177.584 0.026 0.000 1.274 6 A CA 0.000 52.055 52.037 0.030 0.000 0.836 6 A CB 0.000 19.012 19.000 0.021 0.000 0.831 7 I N -1.900 118.692 120.570 0.037 0.000 2.628 7 I HA 0.382 4.551 4.170 -0.001 0.000 0.255 7 I C 0.434 176.525 176.117 -0.042 0.000 1.119 7 I CA 0.813 62.118 61.300 0.008 0.000 1.448 7 I CB -0.310 37.721 38.000 0.051 0.000 1.133 7 I HN 0.150 nan 8.210 nan 0.000 0.438 8 I N 3.194 123.774 120.570 0.018 0.000 2.306 8 I HA 0.263 4.433 4.170 -0.001 0.000 0.288 8 I C 0.067 176.268 176.117 0.140 0.000 1.036 8 I CA -0.296 61.000 61.300 -0.006 0.000 1.221 8 I CB 1.013 39.028 38.000 0.025 0.000 1.385 8 I HN 0.098 nan 8.210 nan 0.000 0.472 9 K N 4.387 124.827 120.400 0.066 0.000 2.127 9 K HA 0.245 4.564 4.320 -0.001 0.000 0.240 9 K C 0.758 177.509 176.600 0.252 0.000 1.024 9 K CA -0.585 55.782 56.287 0.134 0.000 0.918 9 K CB 1.024 33.573 32.500 0.081 0.000 1.108 9 K HN 0.466 nan 8.250 nan 0.000 0.485 10 E N 0.078 120.420 120.200 0.236 0.000 2.204 10 E HA -0.131 4.218 4.350 -0.001 0.000 0.195 10 E C -0.224 176.575 176.600 0.331 0.000 0.990 10 E CA 0.964 57.542 56.400 0.298 0.000 0.821 10 E CB 0.064 29.875 29.700 0.185 0.000 0.750 10 E HN 0.259 nan 8.360 nan 0.000 0.477 11 F N 0.660 120.692 119.950 0.137 0.000 2.507 11 F HA 0.433 4.960 4.527 -0.001 0.000 0.325 11 F C -1.005 174.861 175.800 0.111 0.000 1.116 11 F CA -0.909 57.177 58.000 0.143 0.000 0.930 11 F CB 1.133 40.194 39.000 0.102 0.000 1.146 11 F HN -0.306 nan 8.300 nan 0.000 0.447 12 M N 5.961 125.244 119.600 -0.528 0.000 2.433 12 M HA 0.452 4.931 4.480 -0.001 0.000 0.290 12 M C -1.171 174.933 176.300 -0.327 0.000 1.173 12 M CA -0.520 54.555 55.300 -0.375 0.000 0.905 12 M CB 2.946 35.434 32.600 -0.187 0.000 1.692 12 M HN 0.643 nan 8.290 nan 0.000 0.462 13 R N 1.868 122.221 120.500 -0.245 0.000 2.711 13 R HA 0.871 5.210 4.340 -0.001 0.000 0.284 13 R C -0.916 175.438 176.300 0.091 0.000 0.968 13 R CA -0.659 55.374 56.100 -0.111 0.000 0.924 13 R CB 1.617 31.833 30.300 -0.140 0.000 1.162 13 R HN 0.559 nan 8.270 nan 0.000 0.465 14 F N -1.193 118.786 119.950 0.049 0.000 2.579 14 F HA 0.708 5.234 4.527 -0.001 0.000 0.324 14 F C -0.899 174.880 175.800 -0.036 0.000 1.058 14 F CA -1.369 56.614 58.000 -0.029 0.000 0.944 14 F CB 1.656 40.576 39.000 -0.133 0.000 1.245 14 F HN 0.197 nan 8.300 nan 0.000 0.477 15 K N 1.023 121.545 120.400 0.204 0.000 2.316 15 K HA 0.631 4.950 4.320 -0.001 0.000 0.251 15 K C -1.086 175.700 176.600 0.310 0.000 0.934 15 K CA -0.922 55.480 56.287 0.192 0.000 0.802 15 K CB 2.230 34.793 32.500 0.106 0.000 1.171 15 K HN 0.861 nan 8.250 nan 0.000 0.426 16 T N 0.827 115.611 114.554 0.384 0.000 2.903 16 T HA 0.357 4.706 4.350 -0.001 0.000 0.299 16 T C -2.040 172.918 174.700 0.429 0.000 1.093 16 T CA -0.664 61.721 62.100 0.474 0.000 1.002 16 T CB 0.917 70.196 68.868 0.685 0.000 1.127 16 T HN 0.677 nan 8.240 nan 0.000 0.488 17 H N 3.120 122.368 119.070 0.297 0.000 2.782 17 H HA 0.669 5.224 4.556 -0.002 0.000 0.347 17 H C -1.055 174.418 175.328 0.241 0.000 1.038 17 H CA -0.657 55.533 56.048 0.237 0.000 1.255 17 H CB 1.375 31.226 29.762 0.149 0.000 1.623 17 H HN 0.670 nan 8.280 nan 0.000 0.525 18 M N 4.079 123.567 119.600 -0.186 0.000 2.383 18 M HA 0.445 4.925 4.480 -0.001 0.000 0.325 18 M C -1.418 174.604 176.300 -0.463 0.000 1.092 18 M CA -0.438 54.753 55.300 -0.183 0.000 0.961 18 M CB 1.564 34.248 32.600 0.141 0.000 1.672 18 M HN 0.743 nan 8.290 nan 0.000 0.438 19 E N 2.791 122.758 120.200 -0.388 0.000 2.199 19 E HA 0.714 5.063 4.350 -0.001 0.000 0.265 19 E C -0.751 175.584 176.600 -0.442 0.000 0.882 19 E CA -0.852 55.326 56.400 -0.370 0.000 0.759 19 E CB 2.290 31.887 29.700 -0.171 0.000 1.148 19 E HN 0.880 nan 8.360 nan 0.000 0.412 20 G N 0.625 108.942 108.800 -0.805 0.000 2.692 20 G HA2 0.514 4.473 3.960 -0.001 0.000 0.291 20 G HA3 0.514 4.473 3.960 -0.001 0.000 0.291 20 G C -1.412 173.113 174.900 -0.626 0.000 1.423 20 G CA -0.564 44.050 45.100 -0.810 0.000 0.843 20 G HN 0.301 nan 8.290 nan 0.000 0.486 21 S N -0.887 114.753 115.700 -0.100 0.000 2.575 21 S HA 0.658 5.127 4.470 -0.001 0.000 0.278 21 S C -1.289 173.421 174.600 0.183 0.000 1.139 21 S CA -0.497 57.766 58.200 0.106 0.000 0.954 21 S CB 1.699 64.903 63.200 0.007 0.000 1.054 21 S HN 0.876 nan 8.310 nan 0.000 0.483 22 V N 5.247 125.282 119.914 0.203 0.000 2.443 22 V HA 0.482 4.601 4.120 -0.001 0.000 0.293 22 V C -0.237 175.876 176.094 0.031 0.000 1.021 22 V CA -0.810 61.456 62.300 -0.058 0.000 0.848 22 V CB 1.143 32.488 31.823 -0.796 0.000 0.998 22 V HN 1.054 nan 8.190 nan 0.000 0.424 23 N N 4.018 122.761 118.700 0.072 0.000 2.727 23 N HA -0.210 4.530 4.740 -0.001 0.000 0.249 23 N C 1.179 176.752 175.510 0.106 0.000 1.048 23 N CA 1.814 54.919 53.050 0.093 0.000 0.714 23 N CB -0.995 37.553 38.487 0.102 0.000 0.959 23 N HN 1.501 nan 8.380 nan 0.000 0.544 24 G N -1.532 107.321 108.800 0.089 0.000 2.184 24 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.264 24 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.264 24 G C -0.083 174.897 174.900 0.133 0.000 0.975 24 G CA 0.648 45.795 45.100 0.078 0.000 0.642 24 G HN 0.859 nan 8.290 nan 0.000 0.536 25 H N 1.847 121.000 119.070 0.138 0.000 2.761 25 H HA 0.533 5.088 4.556 -0.001 0.000 0.284 25 H C 0.369 175.887 175.328 0.317 0.000 1.105 25 H CA -0.409 55.770 56.048 0.218 0.000 1.352 25 H CB 0.411 30.341 29.762 0.282 0.000 1.423 25 H HN 0.348 nan 8.280 nan 0.000 0.464 26 E N 5.568 125.790 120.200 0.038 0.000 2.331 26 E HA 0.203 4.552 4.350 -0.001 0.000 0.272 26 E C -0.738 176.021 176.600 0.265 0.000 1.036 26 E CA -0.310 56.148 56.400 0.097 0.000 0.864 26 E CB 1.429 31.115 29.700 -0.023 0.000 1.035 26 E HN 0.522 nan 8.360 nan 0.000 0.408 27 F N -1.220 118.823 119.950 0.154 0.000 2.713 27 F HA 0.559 5.086 4.527 -0.001 0.000 0.311 27 F C -1.015 174.869 175.800 0.139 0.000 1.141 27 F CA -1.059 57.054 58.000 0.189 0.000 0.939 27 F CB 1.451 40.635 39.000 0.306 0.000 1.325 27 F HN 0.182 nan 8.300 nan 0.000 0.453 28 E N 1.859 122.229 120.200 0.284 0.000 2.314 28 E HA 0.689 5.039 4.350 -0.001 0.000 0.272 28 E C -1.535 175.262 176.600 0.329 0.000 0.884 28 E CA -0.851 55.645 56.400 0.160 0.000 0.753 28 E CB 3.439 33.230 29.700 0.152 0.000 1.213 28 E HN 0.619 nan 8.360 nan 0.000 0.432 29 I N 1.609 122.343 120.570 0.274 0.000 2.582 29 I HA 0.297 4.467 4.170 -0.001 0.000 0.292 29 I C -0.489 175.794 176.117 0.276 0.000 1.066 29 I CA -0.530 60.974 61.300 0.340 0.000 1.053 29 I CB 2.112 40.412 38.000 0.501 0.000 1.241 29 I HN 0.366 nan 8.210 nan 0.000 0.421 30 E N 3.121 123.477 120.200 0.260 0.000 2.256 30 E HA 0.781 5.130 4.350 -0.001 0.000 0.267 30 E C -0.605 176.096 176.600 0.169 0.000 0.892 30 E CA -0.838 55.716 56.400 0.256 0.000 0.775 30 E CB 2.892 32.730 29.700 0.230 0.000 1.207 30 E HN 0.779 nan 8.360 nan 0.000 0.420 31 G N 1.201 110.105 108.800 0.172 0.000 2.660 31 G HA2 0.531 4.490 3.960 -0.001 0.000 0.290 31 G HA3 0.531 4.490 3.960 -0.001 0.000 0.290 31 G C -1.635 173.322 174.900 0.094 0.000 1.432 31 G CA -0.776 44.386 45.100 0.102 0.000 0.807 31 G HN 0.524 nan 8.290 nan 0.000 0.485 32 E N -1.104 119.081 120.200 -0.026 0.000 2.383 32 E HA 0.782 5.131 4.350 -0.001 0.000 0.275 32 E C -0.173 176.141 176.600 -0.475 0.000 0.918 32 E CA -1.088 55.200 56.400 -0.186 0.000 0.764 32 E CB 2.436 32.068 29.700 -0.113 0.000 1.252 32 E HN 1.077 nan 8.360 nan 0.000 0.449 33 G N 0.547 108.713 108.800 -1.056 0.000 2.721 33 G HA2 0.657 4.616 3.960 -0.001 0.000 0.296 33 G HA3 0.657 4.616 3.960 -0.001 0.000 0.296 33 G C -1.608 172.792 174.900 -0.833 0.000 1.383 33 G CA -0.717 43.693 45.100 -1.151 0.000 0.788 33 G HN 0.789 nan 8.290 nan 0.000 0.500 34 E N -1.757 118.202 120.200 -0.401 0.000 2.416 34 E HA 0.696 5.045 4.350 -0.001 0.000 0.280 34 E C -0.355 176.227 176.600 -0.030 0.000 1.055 34 E CA -0.716 55.575 56.400 -0.182 0.000 0.825 34 E CB 1.643 31.270 29.700 -0.123 0.000 1.312 34 E HN 1.683 nan 8.360 nan 0.000 0.452 35 G N 0.313 109.152 108.800 0.065 0.000 2.348 35 G HA2 0.360 4.319 3.960 -0.001 0.000 0.296 35 G HA3 0.360 4.319 3.960 -0.001 0.000 0.296 35 G C -1.547 173.600 174.900 0.412 0.000 1.258 35 G CA -0.988 44.268 45.100 0.260 0.000 0.868 35 G HN 0.277 nan 8.290 nan 0.000 0.488 36 R N 0.776 121.546 120.500 0.451 0.000 2.352 36 R HA 0.343 4.682 4.340 -0.001 0.000 0.304 36 R C -2.261 174.222 176.300 0.305 0.000 1.104 36 R CA -1.568 54.747 56.100 0.359 0.000 0.991 36 R CB 2.164 32.651 30.300 0.311 0.000 1.140 36 R HN 0.173 nan 8.270 nan 0.000 0.540 37 P HA -0.043 nan 4.420 nan 0.000 0.221 37 P C 0.545 177.705 177.300 -0.234 0.000 1.150 37 P CA 1.011 63.989 63.100 -0.204 0.000 0.800 37 P CB 0.135 31.465 31.700 -0.616 0.000 0.787 38 Y N -0.490 119.854 120.300 0.074 0.000 2.523 38 Y HA 0.059 4.609 4.550 -0.001 0.000 0.279 38 Y C 1.922 177.870 175.900 0.079 0.000 1.139 38 Y CA 0.640 58.782 58.100 0.069 0.000 1.296 38 Y CB -0.511 37.982 38.460 0.055 0.000 1.045 38 Y HN 0.053 nan 8.280 nan 0.000 0.538 39 E N -0.824 119.505 120.200 0.216 0.000 2.452 39 E HA 0.165 4.514 4.350 -0.001 0.000 0.197 39 E C 1.434 178.104 176.600 0.117 0.000 1.022 39 E CA 0.463 56.959 56.400 0.161 0.000 0.890 39 E CB 0.313 30.119 29.700 0.177 0.000 0.918 39 E HN 0.427 nan 8.360 nan 0.000 0.496 40 G N 2.346 111.215 108.800 0.115 0.000 2.137 40 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.237 40 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.237 40 G C 0.280 175.216 174.900 0.060 0.000 1.002 40 G CA 0.545 45.681 45.100 0.059 0.000 0.702 40 G HN 0.314 nan 8.290 nan 0.000 0.515 41 T N -2.343 112.296 114.554 0.142 0.000 2.887 41 T HA 0.800 5.149 4.350 -0.001 0.000 0.288 41 T C -0.608 174.165 174.700 0.121 0.000 1.021 41 T CA 0.168 62.333 62.100 0.108 0.000 1.000 41 T CB 2.500 71.510 68.868 0.236 0.000 1.034 41 T HN 1.327 nan 8.240 nan 0.000 0.467 42 Q N 0.139 119.946 119.800 0.012 0.000 2.578 42 Q HA 0.667 5.006 4.340 -0.001 0.000 0.284 42 Q C -1.550 174.526 176.000 0.128 0.000 0.960 42 Q CA -1.238 54.553 55.803 -0.020 0.000 0.809 42 Q CB 1.652 30.162 28.738 -0.381 0.000 1.462 42 Q HN 0.836 nan 8.270 nan 0.000 0.392 43 T N -1.715 112.928 114.554 0.148 0.000 2.900 43 T HA 0.927 5.276 4.350 -0.001 0.000 0.295 43 T C -0.845 173.912 174.700 0.095 0.000 1.044 43 T CA -0.406 61.809 62.100 0.193 0.000 0.995 43 T CB 1.900 70.879 68.868 0.184 0.000 1.072 43 T HN 0.971 nan 8.240 nan 0.000 0.473 44 A N 1.680 124.579 122.820 0.132 0.000 2.475 44 A HA 0.823 5.142 4.320 -0.001 0.000 0.301 44 A C -0.833 176.775 177.584 0.039 0.000 1.059 44 A CA -1.045 51.032 52.037 0.066 0.000 0.710 44 A CB 1.811 20.993 19.000 0.304 0.000 1.288 44 A HN 1.005 nan 8.150 nan 0.000 0.408 45 K N 2.351 122.733 120.400 -0.029 0.000 2.358 45 K HA 0.620 4.939 4.320 -0.001 0.000 0.260 45 K C -1.567 175.009 176.600 -0.040 0.000 0.956 45 K CA -0.576 55.690 56.287 -0.035 0.000 0.834 45 K CB 0.800 33.273 32.500 -0.044 0.000 1.102 45 K HN 0.503 nan 8.250 nan 0.000 0.431 46 L N 3.509 124.697 121.223 -0.059 0.000 2.346 46 L HA 0.549 4.888 4.340 -0.001 0.000 0.274 46 L C -0.396 176.464 176.870 -0.016 0.000 1.007 46 L CA -0.646 54.166 54.840 -0.047 0.000 0.818 46 L CB 1.513 43.542 42.059 -0.050 0.000 1.284 46 L HN 0.707 nan 8.230 nan 0.000 0.424 47 K N 1.436 121.872 120.400 0.060 0.000 2.443 47 K HA 0.517 4.836 4.320 -0.001 0.000 0.252 47 K C -1.152 175.546 176.600 0.163 0.000 0.933 47 K CA -0.745 55.586 56.287 0.074 0.000 0.792 47 K CB 2.967 35.503 32.500 0.060 0.000 1.185 47 K HN 0.234 nan 8.250 nan 0.000 0.425 48 V N 3.366 123.384 119.914 0.173 0.000 2.405 48 V HA 0.009 4.128 4.120 -0.001 0.000 0.264 48 V C 1.373 177.578 176.094 0.185 0.000 1.048 48 V CA 0.244 62.682 62.300 0.231 0.000 0.966 48 V CB 0.570 32.522 31.823 0.214 0.000 1.015 48 V HN 0.981 nan 8.190 nan 0.000 0.477 49 T N 1.544 116.223 114.554 0.209 0.000 3.014 49 T HA 0.278 4.628 4.350 -0.001 0.000 0.250 49 T C 0.492 175.291 174.700 0.164 0.000 1.060 49 T CA 0.071 62.272 62.100 0.168 0.000 1.040 49 T CB 0.310 69.282 68.868 0.174 0.000 0.971 49 T HN 0.534 nan 8.240 nan 0.000 0.497 50 K N -0.011 120.511 120.400 0.203 0.000 2.502 50 K HA 0.545 4.864 4.320 -0.001 0.000 0.257 50 K C 0.298 177.043 176.600 0.241 0.000 0.938 50 K CA -0.651 55.744 56.287 0.181 0.000 0.819 50 K CB 2.019 34.610 32.500 0.153 0.000 1.333 50 K HN 0.087 nan 8.250 nan 0.000 0.434 51 G N 0.632 109.552 108.800 0.201 0.000 2.153 51 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.252 51 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.252 51 G C 0.309 175.427 174.900 0.363 0.000 0.994 51 G CA 0.124 45.383 45.100 0.266 0.000 0.698 51 G HN 0.831 nan 8.290 nan 0.000 0.521 52 G N 0.061 108.995 108.800 0.223 0.000 2.451 52 G HA2 0.736 4.695 3.960 -0.001 0.000 0.303 52 G HA3 0.736 4.695 3.960 -0.001 0.000 0.303 52 G C -1.216 173.752 174.900 0.113 0.000 1.166 52 G CA -0.487 44.702 45.100 0.148 0.000 0.884 52 G HN 0.331 nan 8.290 nan 0.000 0.514 53 P HA 0.233 nan 4.420 nan 0.000 0.275 53 P C -0.289 176.940 177.300 -0.119 0.000 1.228 53 P CA -0.351 62.742 63.100 -0.011 0.000 0.786 53 P CB 1.223 32.912 31.700 -0.019 0.000 0.927 54 L N 4.208 125.263 121.223 -0.279 0.000 2.367 54 L HA 0.182 4.521 4.340 -0.001 0.000 0.275 54 L C -1.183 175.284 176.870 -0.671 0.000 1.129 54 L CA -1.436 52.992 54.840 -0.688 0.000 0.839 54 L CB 0.397 41.781 42.059 -1.125 0.000 1.133 54 L HN 0.315 nan 8.230 nan 0.000 0.453 55 P HA 0.104 nan 4.420 nan 0.000 0.253 55 P C -0.809 176.357 177.300 -0.224 0.000 1.459 55 P CA 0.148 63.045 63.100 -0.340 0.000 0.908 55 P CB -0.218 31.347 31.700 -0.225 0.000 1.470 56 F N -2.601 117.166 119.950 -0.305 0.000 2.662 56 F HA 0.786 5.312 4.527 -0.001 0.000 0.312 56 F C -0.857 174.741 175.800 -0.337 0.000 1.113 56 F CA -2.358 55.444 58.000 -0.329 0.000 0.951 56 F CB 0.448 39.227 39.000 -0.368 0.000 1.344 56 F HN -0.185 nan 8.300 nan 0.000 0.462 57 A N 2.904 125.661 122.820 -0.104 0.000 2.524 57 A HA 0.044 4.363 4.320 -0.001 0.000 0.250 57 A C 0.862 178.386 177.584 -0.100 0.000 1.078 57 A CA -0.178 51.736 52.037 -0.205 0.000 0.761 57 A CB -0.390 18.480 19.000 -0.217 0.000 1.012 57 A HN 1.070 nan 8.150 nan 0.000 0.500 58 W N 2.623 123.685 121.300 -0.397 0.000 2.308 58 W HA -0.215 4.445 4.660 -0.001 0.000 0.301 58 W C 0.436 176.974 176.519 0.033 0.000 1.220 58 W CA 2.285 59.514 57.345 -0.192 0.000 1.240 58 W CB -0.052 29.255 29.460 -0.255 0.000 1.142 58 W HN 0.839 nan 8.180 nan 0.000 0.521 59 D N 0.823 121.263 120.400 0.065 0.000 2.265 59 D HA -0.200 4.440 4.640 -0.001 0.000 0.208 59 D C 1.946 178.435 176.300 0.315 0.000 0.977 59 D CA 1.889 55.983 54.000 0.156 0.000 0.871 59 D CB -0.529 40.191 40.800 -0.133 0.000 0.925 59 D HN 0.496 nan 8.370 nan 0.000 0.485 60 I N -2.286 118.369 120.570 0.141 0.000 2.830 60 I HA -0.105 4.065 4.170 -0.001 0.000 0.263 60 I C 1.909 178.099 176.117 0.122 0.000 1.230 60 I CA 0.788 62.237 61.300 0.248 0.000 1.480 60 I CB -0.250 37.769 38.000 0.031 0.000 1.095 60 I HN -0.111 nan 8.210 nan 0.000 0.455 61 L N 1.120 122.282 121.223 -0.102 0.000 2.354 61 L HA 0.017 4.356 4.340 -0.001 0.000 0.212 61 L C 2.897 179.660 176.870 -0.179 0.000 1.091 61 L CA 0.935 55.618 54.840 -0.262 0.000 0.828 61 L CB -0.548 41.175 42.059 -0.561 0.000 0.973 61 L HN 0.395 nan 8.230 nan 0.000 0.461 62 S N 0.742 116.440 115.700 -0.003 0.000 2.370 62 S HA -0.085 4.384 4.470 -0.001 0.000 0.226 62 S C -0.595 174.117 174.600 0.186 0.000 1.033 62 S CA 0.938 59.322 58.200 0.307 0.000 1.011 62 S CB -1.852 61.663 63.200 0.526 0.000 0.852 62 S HN 0.235 nan 8.310 nan 0.000 0.457 63 P HA 0.054 nan 4.420 nan 0.000 0.234 63 P C 1.003 178.201 177.300 -0.170 0.000 1.167 63 P CA 0.700 63.679 63.100 -0.202 0.000 0.763 63 P CB -0.122 31.302 31.700 -0.462 0.000 0.835 64 Q N -1.465 118.242 119.800 -0.155 0.000 2.389 64 Q HA 0.111 4.451 4.340 -0.001 0.000 0.204 64 Q C 0.752 176.653 176.000 -0.166 0.000 0.944 64 Q CA 0.552 56.271 55.803 -0.139 0.000 0.908 64 Q CB -0.380 28.187 28.738 -0.286 0.000 1.002 64 Q HN 0.344 nan 8.270 nan 0.000 0.493 70 K N 0.862 121.286 120.400 0.040 0.000 2.486 70 K HA 0.194 4.513 4.320 -0.001 0.000 0.194 70 K C 1.857 178.442 176.600 -0.025 0.000 1.033 70 K CA 0.808 57.075 56.287 -0.034 0.000 1.004 70 K CB -0.090 32.268 32.500 -0.237 0.000 0.798 70 K HN 0.592 nan 8.250 nan 0.000 0.495 71 A N 0.313 123.148 122.820 0.026 0.000 2.121 71 A HA -0.113 4.206 4.320 -0.001 0.000 0.218 71 A C 0.477 177.898 177.584 -0.271 0.000 1.154 71 A CA 0.805 52.738 52.037 -0.175 0.000 0.679 71 A CB -0.334 18.316 19.000 -0.584 0.000 0.795 71 A HN 0.215 nan 8.150 nan 0.000 0.458 72 Y N -0.187 120.042 120.300 -0.118 0.000 2.813 72 Y HA 0.444 4.993 4.550 -0.001 0.000 0.378 72 Y C -0.245 175.603 175.900 -0.086 0.000 1.023 72 Y CA -0.747 57.307 58.100 -0.078 0.000 1.567 72 Y CB 0.108 38.561 38.460 -0.012 0.000 1.492 72 Y HN -0.055 nan 8.280 nan 0.000 0.533 73 V N 1.106 121.041 119.914 0.035 0.000 2.417 73 V HA 0.239 4.358 4.120 -0.001 0.000 0.291 73 V C 0.094 176.195 176.094 0.011 0.000 1.024 73 V CA -1.669 60.609 62.300 -0.036 0.000 0.861 73 V CB 1.866 33.647 31.823 -0.069 0.000 0.985 73 V HN 0.273 nan 8.190 nan 0.000 0.436 74 K N 3.396 123.762 120.400 -0.056 0.000 2.412 74 K HA 0.187 4.506 4.320 -0.001 0.000 0.284 74 K C -0.792 175.730 176.600 -0.130 0.000 1.046 74 K CA 0.004 56.282 56.287 -0.015 0.000 0.999 74 K CB 0.066 32.558 32.500 -0.013 0.000 0.941 74 K HN 0.756 nan 8.250 nan 0.000 0.474 75 H N 3.986 123.024 119.070 -0.053 0.000 2.495 75 H HA 0.302 4.857 4.556 -0.001 0.000 0.348 75 H C -2.124 173.160 175.328 -0.073 0.000 1.113 75 H CA -1.793 54.190 56.048 -0.109 0.000 1.195 75 H CB 1.154 30.823 29.762 -0.154 0.000 1.521 75 H HN 0.587 nan 8.280 nan 0.000 0.509 76 P HA -0.045 nan 4.420 nan 0.000 0.266 76 P C 0.398 177.716 177.300 0.029 0.000 1.186 76 P CA 0.082 63.186 63.100 0.005 0.000 0.767 76 P CB 0.660 32.341 31.700 -0.031 0.000 0.820 77 A N 3.076 125.922 122.820 0.043 0.000 1.978 77 A HA -0.201 4.118 4.320 -0.001 0.000 0.220 77 A C 1.571 179.168 177.584 0.022 0.000 1.170 77 A CA 1.909 53.966 52.037 0.034 0.000 0.636 77 A CB -0.975 18.044 19.000 0.032 0.000 0.810 77 A HN 0.707 nan 8.150 nan 0.000 0.448 78 D N -0.669 119.754 120.400 0.039 0.000 2.336 78 D HA 0.053 4.692 4.640 -0.001 0.000 0.229 78 D C 0.251 176.553 176.300 0.004 0.000 1.061 78 D CA 0.135 54.162 54.000 0.045 0.000 0.875 78 D CB -0.253 40.611 40.800 0.105 0.000 0.904 78 D HN 0.462 nan 8.370 nan 0.000 0.525 79 I N 1.428 121.954 120.570 -0.073 0.000 2.390 79 I HA 0.230 4.400 4.170 -0.001 0.000 0.283 79 I C -2.421 173.587 176.117 -0.182 0.000 1.016 79 I CA -2.333 58.856 61.300 -0.185 0.000 1.151 79 I CB 1.813 39.582 38.000 -0.385 0.000 1.293 79 I HN -0.405 nan 8.210 nan 0.000 0.458 80 P HA -0.087 nan 4.420 nan 0.000 0.261 80 P C -0.428 176.725 177.300 -0.245 0.000 1.183 80 P CA 0.131 63.155 63.100 -0.127 0.000 0.761 80 P CB 0.424 32.088 31.700 -0.059 0.000 0.785 81 D N 2.724 122.950 120.400 -0.291 0.000 2.558 81 D HA -0.013 4.627 4.640 -0.001 0.000 0.221 81 D C 0.902 177.070 176.300 -0.220 0.000 1.143 81 D CA -0.347 53.359 54.000 -0.489 0.000 1.010 81 D CB -0.398 40.135 40.800 -0.445 0.000 1.068 81 D HN 0.316 nan 8.370 nan 0.000 0.511 82 Y N 2.619 122.752 120.300 -0.279 0.000 2.193 82 Y HA -0.236 4.313 4.550 -0.001 0.000 0.285 82 Y C 1.578 177.343 175.900 -0.224 0.000 1.166 82 Y CA 1.724 59.707 58.100 -0.194 0.000 1.181 82 Y CB -0.010 38.351 38.460 -0.165 0.000 0.976 82 Y HN 0.353 nan 8.280 nan 0.000 0.520 83 L N -0.376 120.664 121.223 -0.305 0.000 2.131 83 L HA -0.152 4.187 4.340 -0.001 0.000 0.206 83 L C 2.423 179.192 176.870 -0.169 0.000 1.087 83 L CA 1.233 55.752 54.840 -0.535 0.000 0.767 83 L CB -0.490 41.098 42.059 -0.786 0.000 0.917 83 L HN 0.065 nan 8.230 nan 0.000 0.441 84 K N 0.420 120.781 120.400 -0.064 0.000 2.097 84 K HA -0.100 4.220 4.320 -0.001 0.000 0.205 84 K C 2.009 178.716 176.600 0.179 0.000 1.050 84 K CA 1.084 57.449 56.287 0.131 0.000 0.938 84 K CB -0.132 32.353 32.500 -0.025 0.000 0.718 84 K HN 0.276 nan 8.250 nan 0.000 0.442 85 L N 0.498 121.725 121.223 0.007 0.000 2.456 85 L HA -0.087 4.252 4.340 -0.001 0.000 0.224 85 L C 2.247 179.087 176.870 -0.050 0.000 1.148 85 L CA 0.480 55.317 54.840 -0.004 0.000 0.825 85 L CB -0.166 41.871 42.059 -0.036 0.000 0.937 85 L HN 0.098 nan 8.230 nan 0.000 0.450 86 S N -0.944 114.659 115.700 -0.162 0.000 2.527 86 S HA 0.106 4.575 4.470 -0.001 0.000 0.222 86 S C 0.695 175.138 174.600 -0.261 0.000 0.985 86 S CA -0.089 57.941 58.200 -0.283 0.000 0.921 86 S CB -0.050 62.884 63.200 -0.443 0.000 0.772 86 S HN 0.110 nan 8.310 nan 0.000 0.529 87 F N 1.976 121.975 119.950 0.080 0.000 2.370 87 F HA 0.358 4.884 4.527 -0.001 0.000 0.324 87 F C -0.943 174.898 175.800 0.068 0.000 1.116 87 F CA -2.002 56.069 58.000 0.117 0.000 1.123 87 F CB 0.546 39.664 39.000 0.196 0.000 1.238 87 F HN -0.016 nan 8.300 nan 0.000 0.536 88 P HA -0.036 nan 4.420 nan 0.000 0.231 88 P C 0.661 178.096 177.300 0.225 0.000 1.168 88 P CA 0.972 64.261 63.100 0.315 0.000 0.779 88 P CB 0.251 32.052 31.700 0.169 0.000 0.844 89 E N 0.473 120.716 120.200 0.073 0.000 2.058 89 E HA 0.117 4.466 4.350 -0.001 0.000 0.194 89 E C 1.530 178.083 176.600 -0.077 0.000 0.997 89 E CA 1.580 57.984 56.400 0.006 0.000 0.801 89 E CB -0.943 28.743 29.700 -0.024 0.000 0.746 89 E HN 0.362 nan 8.360 nan 0.000 0.450 90 G N -0.649 107.969 108.800 -0.304 0.000 2.416 90 G HA2 0.035 3.994 3.960 -0.001 0.000 0.203 90 G HA3 0.035 3.994 3.960 -0.001 0.000 0.203 90 G C -0.728 173.984 174.900 -0.314 0.000 1.227 90 G CA -0.500 44.205 45.100 -0.658 0.000 1.041 90 G HN 0.475 nan 8.290 nan 0.000 0.546 91 F N -1.526 118.215 119.950 -0.347 0.000 2.711 91 F HA 0.910 5.436 4.527 -0.001 0.000 0.313 91 F C -0.780 174.994 175.800 -0.044 0.000 1.141 91 F CA -1.329 56.561 58.000 -0.184 0.000 0.941 91 F CB 1.340 40.218 39.000 -0.203 0.000 1.349 91 F HN 0.640 nan 8.300 nan 0.000 0.464 92 K N 1.487 121.969 120.400 0.138 0.000 2.395 92 K HA 0.547 4.866 4.320 -0.001 0.000 0.247 92 K C -1.734 175.026 176.600 0.266 0.000 0.973 92 K CA -0.763 55.524 56.287 -0.001 0.000 0.828 92 K CB 2.508 34.979 32.500 -0.048 0.000 1.272 92 K HN 0.796 nan 8.250 nan 0.000 0.439 93 W N 0.754 122.054 121.300 0.001 0.000 3.107 93 W HA 0.598 5.258 4.660 -0.000 0.000 0.331 93 W C -1.416 175.000 176.519 -0.173 0.000 1.204 93 W CA -0.767 56.531 57.345 -0.078 0.000 1.184 93 W CB 1.039 30.460 29.460 -0.065 0.000 1.421 93 W HN 0.432 nan 8.180 nan 0.000 0.544 94 E N 1.969 122.206 120.200 0.061 0.000 2.275 94 E HA 0.532 4.881 4.350 -0.001 0.000 0.270 94 E C -1.137 175.470 176.600 0.012 0.000 0.882 94 E CA -0.814 55.558 56.400 -0.046 0.000 0.758 94 E CB 3.169 32.808 29.700 -0.101 0.000 1.195 94 E HN 0.456 nan 8.360 nan 0.000 0.419 95 R N 1.709 122.233 120.500 0.040 0.000 2.686 95 R HA 0.774 5.113 4.340 -0.001 0.000 0.283 95 R C -1.688 174.594 176.300 -0.029 0.000 0.978 95 R CA -0.942 55.167 56.100 0.015 0.000 0.897 95 R CB 1.886 32.276 30.300 0.150 0.000 1.192 95 R HN 0.416 nan 8.270 nan 0.000 0.457 96 V N 5.619 125.496 119.914 -0.061 0.000 2.604 96 V HA 0.553 4.673 4.120 -0.001 0.000 0.305 96 V C -0.973 175.066 176.094 -0.092 0.000 1.043 96 V CA -0.714 61.553 62.300 -0.056 0.000 0.888 96 V CB 1.919 33.709 31.823 -0.054 0.000 0.995 96 V HN 0.847 nan 8.190 nan 0.000 0.429 97 M N 6.609 126.164 119.600 -0.075 0.000 2.125 97 M HA 0.547 5.027 4.480 -0.001 0.000 0.321 97 M C -0.922 175.267 176.300 -0.185 0.000 0.983 97 M CA -0.417 54.764 55.300 -0.198 0.000 0.934 97 M CB 1.615 34.110 32.600 -0.176 0.000 1.542 97 M HN 0.523 nan 8.290 nan 0.000 0.424 98 N N 3.521 122.062 118.700 -0.265 0.000 2.501 98 N HA 0.424 5.163 4.740 -0.001 0.000 0.245 98 N C -1.278 174.071 175.510 -0.268 0.000 0.974 98 N CA -0.065 52.886 53.050 -0.165 0.000 0.941 98 N CB 0.880 39.296 38.487 -0.118 0.000 1.122 98 N HN 0.412 nan 8.380 nan 0.000 0.507 99 F N 0.822 120.716 119.950 -0.093 0.000 2.382 99 F HA 0.119 4.645 4.527 -0.002 0.000 0.331 99 F C 2.150 177.874 175.800 -0.127 0.000 1.121 99 F CA -0.618 57.292 58.000 -0.150 0.000 1.183 99 F CB 1.063 40.026 39.000 -0.062 0.000 1.207 99 F HN 0.470 nan 8.300 nan 0.000 0.555 100 E N -0.225 119.980 120.200 0.008 0.000 2.268 100 E HA -0.194 4.155 4.350 -0.001 0.000 0.195 100 E C 0.458 177.130 176.600 0.120 0.000 0.995 100 E CA 1.416 57.840 56.400 0.041 0.000 0.836 100 E CB -0.394 29.324 29.700 0.030 0.000 0.763 100 E HN 0.671 nan 8.360 nan 0.000 0.491 101 D N -0.414 120.121 120.400 0.225 0.000 2.358 101 D HA 0.139 4.778 4.640 -0.001 0.000 0.224 101 D C 1.237 177.596 176.300 0.100 0.000 1.123 101 D CA 0.286 54.399 54.000 0.188 0.000 0.833 101 D CB 0.506 41.465 40.800 0.264 0.000 0.946 101 D HN 0.329 nan 8.370 nan 0.000 0.505 102 G N -0.602 108.235 108.800 0.062 0.000 2.195 102 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.246 102 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.246 102 G C 0.744 175.563 174.900 -0.135 0.000 0.984 102 G CA -0.091 44.997 45.100 -0.019 0.000 0.633 102 G HN 0.788 nan 8.290 nan 0.000 0.525 103 G N -0.671 107.975 108.800 -0.257 0.000 2.484 103 G HA2 0.525 4.485 3.960 -0.001 0.000 0.235 103 G HA3 0.525 4.485 3.960 -0.001 0.000 0.235 103 G C -0.168 174.493 174.900 -0.399 0.000 1.282 103 G CA 0.756 45.320 45.100 -0.893 0.000 0.857 103 G HN 1.329 nan 8.290 nan 0.000 0.571 104 V N 2.681 122.326 119.914 -0.449 0.000 2.760 104 V HA 0.603 4.722 4.120 -0.001 0.000 0.309 104 V C -0.784 175.371 176.094 0.101 0.000 1.077 104 V CA -0.647 61.629 62.300 -0.039 0.000 0.910 104 V CB 2.287 34.078 31.823 -0.054 0.000 1.008 104 V HN 0.585 nan 8.190 nan 0.000 0.424 105 V N 5.627 125.692 119.914 0.252 0.000 2.444 105 V HA 0.640 4.759 4.120 -0.001 0.000 0.294 105 V C 0.114 176.277 176.094 0.116 0.000 1.022 105 V CA -0.205 62.241 62.300 0.242 0.000 0.850 105 V CB 2.219 34.257 31.823 0.358 0.000 0.992 105 V HN 1.046 nan 8.190 nan 0.000 0.426 106 T N 2.171 116.766 114.554 0.069 0.000 2.888 106 T HA 0.879 5.228 4.350 -0.001 0.000 0.284 106 T C -0.787 173.860 174.700 -0.088 0.000 1.017 106 T CA -0.755 61.335 62.100 -0.017 0.000 1.022 106 T CB 1.935 70.774 68.868 -0.049 0.000 1.013 106 T HN 0.364 nan 8.240 nan 0.000 0.465 107 V N 1.430 121.272 119.914 -0.119 0.000 2.808 107 V HA 0.762 4.881 4.120 -0.001 0.000 0.308 107 V C -0.065 175.833 176.094 -0.326 0.000 1.099 107 V CA -0.820 61.355 62.300 -0.208 0.000 0.920 107 V CB 1.928 33.691 31.823 -0.099 0.000 1.014 107 V HN 1.230 nan 8.190 nan 0.000 0.425 108 T N 3.220 117.510 114.554 -0.440 0.000 2.893 108 T HA 0.676 5.025 4.350 -0.001 0.000 0.291 108 T C -1.290 173.004 174.700 -0.677 0.000 1.028 108 T CA -0.349 61.452 62.100 -0.499 0.000 0.995 108 T CB 1.995 70.666 68.868 -0.329 0.000 1.051 108 T HN 0.760 nan 8.240 nan 0.000 0.470 109 Q N 2.730 122.017 119.800 -0.855 0.000 2.340 109 Q HA 0.310 4.650 4.340 -0.001 0.000 0.276 109 Q C -2.172 173.455 176.000 -0.622 0.000 1.048 109 Q CA -0.568 54.684 55.803 -0.918 0.000 0.832 109 Q CB 2.506 30.144 28.738 -1.833 0.000 1.373 109 Q HN 0.867 nan 8.270 nan 0.000 0.409 110 D N 1.154 121.323 120.400 -0.385 0.000 2.505 110 D HA 0.496 5.135 4.640 -0.001 0.000 0.249 110 D C -1.336 174.856 176.300 -0.180 0.000 1.082 110 D CA -0.133 53.711 54.000 -0.260 0.000 0.839 110 D CB 1.716 42.431 40.800 -0.142 0.000 1.317 110 D HN 0.388 nan 8.370 nan 0.000 0.497 111 S N 1.304 116.845 115.700 -0.264 0.000 2.519 111 S HA 0.625 5.094 4.470 -0.001 0.000 0.309 111 S C -0.510 174.140 174.600 0.083 0.000 1.100 111 S CA -0.692 57.473 58.200 -0.058 0.000 1.059 111 S CB 1.526 64.458 63.200 -0.446 0.000 1.008 111 S HN 0.564 nan 8.310 nan 0.000 0.478 112 S N 2.108 118.012 115.700 0.339 0.000 2.685 112 S HA 0.810 5.279 4.470 -0.001 0.000 0.282 112 S C -1.608 173.321 174.600 0.549 0.000 1.159 112 S CA -0.890 57.546 58.200 0.393 0.000 0.833 112 S CB 1.173 64.479 63.200 0.177 0.000 1.151 112 S HN 0.451 nan 8.310 nan 0.000 0.485 113 L N 1.286 122.782 121.223 0.455 0.000 2.319 113 L HA 0.593 4.932 4.340 -0.001 0.000 0.281 113 L C -1.091 175.838 176.870 0.099 0.000 1.005 113 L CA -0.182 54.783 54.840 0.207 0.000 0.828 113 L CB 0.871 43.030 42.059 0.166 0.000 1.227 113 L HN 0.874 nan 8.230 nan 0.000 0.415 114 Q N 3.670 123.492 119.800 0.037 0.000 2.304 114 Q HA 0.361 4.700 4.340 -0.001 0.000 0.270 114 Q C -0.827 175.166 176.000 -0.010 0.000 1.035 114 Q CA -0.667 55.151 55.803 0.025 0.000 0.781 114 Q CB 1.752 30.514 28.738 0.040 0.000 1.261 114 Q HN 0.679 nan 8.270 nan 0.000 0.444 115 D N 1.671 122.064 120.400 -0.011 0.000 2.772 115 D HA -0.205 4.434 4.640 -0.001 0.000 0.233 115 D C 0.785 177.059 176.300 -0.044 0.000 1.143 115 D CA 1.898 55.887 54.000 -0.019 0.000 0.700 115 D CB -0.866 39.929 40.800 -0.008 0.000 1.076 115 D HN 1.062 nan 8.370 nan 0.000 0.430 116 G N -0.832 107.923 108.800 -0.076 0.000 2.179 116 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.260 116 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.260 116 G C 0.108 174.880 174.900 -0.213 0.000 0.977 116 G CA 0.536 45.562 45.100 -0.124 0.000 0.641 116 G HN 0.515 nan 8.290 nan 0.000 0.533 117 E N -0.814 119.269 120.200 -0.196 0.000 2.266 117 E HA 0.583 4.932 4.350 -0.001 0.000 0.268 117 E C -0.439 176.036 176.600 -0.208 0.000 0.879 117 E CA -1.045 55.226 56.400 -0.215 0.000 0.762 117 E CB 1.327 30.980 29.700 -0.077 0.000 1.199 117 E HN 0.147 nan 8.360 nan 0.000 0.422 118 F N 1.768 121.659 119.950 -0.098 0.000 2.459 118 F HA 0.161 4.687 4.527 -0.001 0.000 0.346 118 F C 0.560 176.245 175.800 -0.191 0.000 1.128 118 F CA -0.310 57.589 58.000 -0.167 0.000 1.268 118 F CB 0.524 39.349 39.000 -0.293 0.000 1.161 118 F HN 0.144 nan 8.300 nan 0.000 0.583 119 I N 3.452 124.080 120.570 0.097 0.000 2.418 119 I HA 0.257 4.426 4.170 -0.001 0.000 0.287 119 I C -0.942 175.288 176.117 0.187 0.000 1.008 119 I CA -1.082 60.264 61.300 0.077 0.000 1.104 119 I CB 1.178 39.248 38.000 0.115 0.000 1.264 119 I HN 0.378 nan 8.210 nan 0.000 0.438 120 Y N 4.499 124.910 120.300 0.184 0.000 2.364 120 Y HA 0.512 5.062 4.550 -0.001 0.000 0.340 120 Y C 0.274 176.239 175.900 0.108 0.000 0.975 120 Y CA -1.519 56.643 58.100 0.104 0.000 1.089 120 Y CB 1.861 40.388 38.460 0.112 0.000 1.192 120 Y HN 0.411 nan 8.280 nan 0.000 0.454 121 K N 3.001 123.505 120.400 0.174 0.000 2.463 121 K HA 0.758 5.078 4.320 -0.001 0.000 0.255 121 K C -2.023 174.550 176.600 -0.044 0.000 0.942 121 K CA -0.527 55.826 56.287 0.110 0.000 0.814 121 K CB 1.320 33.865 32.500 0.074 0.000 1.122 121 K HN 0.500 nan 8.250 nan 0.000 0.425 122 V N 3.726 123.607 119.914 -0.055 0.000 2.656 122 V HA 0.484 4.604 4.120 -0.001 0.000 0.307 122 V C -0.757 175.214 176.094 -0.205 0.000 1.051 122 V CA -0.963 61.214 62.300 -0.206 0.000 0.893 122 V CB 1.785 33.495 31.823 -0.187 0.000 0.999 122 V HN 0.736 nan 8.190 nan 0.000 0.426 123 K N 3.852 124.091 120.400 -0.268 0.000 2.371 123 K HA 0.827 5.146 4.320 -0.001 0.000 0.251 123 K C -1.485 174.948 176.600 -0.277 0.000 0.934 123 K CA -0.712 55.426 56.287 -0.247 0.000 0.798 123 K CB 2.928 35.288 32.500 -0.232 0.000 1.204 123 K HN 0.581 nan 8.250 nan 0.000 0.427 124 L N 2.199 123.290 121.223 -0.220 0.000 2.464 124 L HA 0.421 4.760 4.340 -0.001 0.000 0.266 124 L C -1.586 175.300 176.870 0.026 0.000 0.965 124 L CA -0.442 54.314 54.840 -0.140 0.000 0.833 124 L CB 1.718 43.748 42.059 -0.049 0.000 1.296 124 L HN 0.753 nan 8.230 nan 0.000 0.405 125 H N 3.195 122.243 119.070 -0.037 0.000 2.466 125 H HA 0.682 5.238 4.556 -0.001 0.000 0.338 125 H C -0.288 175.065 175.328 0.041 0.000 1.091 125 H CA -0.852 55.191 56.048 -0.008 0.000 1.207 125 H CB 2.037 31.788 29.762 -0.019 0.000 1.466 125 H HN 0.775 nan 8.280 nan 0.000 0.493 126 G N 1.356 110.268 108.800 0.186 0.000 2.566 126 G HA2 0.475 4.434 3.960 -0.001 0.000 0.311 126 G HA3 0.475 4.434 3.960 -0.001 0.000 0.311 126 G C -0.988 174.012 174.900 0.166 0.000 1.322 126 G CA -0.435 44.801 45.100 0.226 0.000 0.969 126 G HN 0.532 nan 8.290 nan 0.000 0.490 127 T N -0.271 114.332 114.554 0.082 0.000 2.821 127 T HA 0.451 4.800 4.350 -0.001 0.000 0.306 127 T C 0.276 174.868 174.700 -0.180 0.000 1.313 127 T CA -0.069 62.032 62.100 0.001 0.000 1.012 127 T CB 1.433 70.288 68.868 -0.022 0.000 1.298 127 T HN 0.969 nan 8.240 nan 0.000 0.502 128 N N 0.239 118.875 118.700 -0.105 0.000 2.782 128 N HA -0.145 4.595 4.740 -0.001 0.000 0.251 128 N C -1.006 174.366 175.510 -0.231 0.000 1.101 128 N CA 0.691 53.653 53.050 -0.145 0.000 0.764 128 N CB -1.938 36.456 38.487 -0.154 0.000 1.122 128 N HN 0.511 nan 8.380 nan 0.000 0.561 129 F N 0.949 120.881 119.950 -0.029 0.000 2.467 129 F HA 0.306 4.833 4.527 -0.001 0.000 0.362 129 F C -1.289 174.489 175.800 -0.037 0.000 1.090 129 F CA -1.536 56.435 58.000 -0.048 0.000 1.202 129 F CB 0.495 39.427 39.000 -0.113 0.000 1.113 129 F HN -0.041 nan 8.300 nan 0.000 0.541 130 P HA -0.039 nan 4.420 nan 0.000 0.265 130 P C 0.560 177.893 177.300 0.054 0.000 1.193 130 P CA 0.198 63.338 63.100 0.067 0.000 0.765 130 P CB 0.758 32.489 31.700 0.051 0.000 0.823 131 S N 1.458 117.178 115.700 0.034 0.000 2.399 131 S HA -0.185 4.285 4.470 -0.001 0.000 0.231 131 S C 1.142 175.739 174.600 -0.005 0.000 1.022 131 S CA 1.486 59.698 58.200 0.020 0.000 0.983 131 S CB -0.710 62.501 63.200 0.017 0.000 0.803 131 S HN 0.586 nan 8.310 nan 0.000 0.480 132 D N 1.124 121.518 120.400 -0.010 0.000 2.363 132 D HA 0.251 4.890 4.640 -0.001 0.000 0.214 132 D C 0.871 177.140 176.300 -0.052 0.000 1.093 132 D CA 0.094 54.077 54.000 -0.028 0.000 0.837 132 D CB -0.508 40.281 40.800 -0.018 0.000 0.948 132 D HN 0.436 nan 8.370 nan 0.000 0.507 133 G N 1.470 110.235 108.800 -0.058 0.000 2.588 133 G HA2 0.319 4.278 3.960 -0.001 0.000 0.281 133 G HA3 0.319 4.278 3.960 -0.001 0.000 0.281 133 G C -1.455 173.320 174.900 -0.210 0.000 1.236 133 G CA -1.017 44.012 45.100 -0.118 0.000 0.969 133 G HN -0.113 nan 8.290 nan 0.000 0.504 134 P HA -0.055 nan 4.420 nan 0.000 0.221 134 P C 1.934 179.002 177.300 -0.387 0.000 1.150 134 P CA 0.470 63.334 63.100 -0.393 0.000 0.800 134 P CB 0.151 31.520 31.700 -0.551 0.000 0.787 135 V N 0.353 119.993 119.914 -0.457 0.000 2.270 135 V HA -0.192 3.927 4.120 -0.001 0.000 0.245 135 V C 2.541 178.455 176.094 -0.301 0.000 1.043 135 V CA 1.777 63.812 62.300 -0.442 0.000 1.014 135 V CB -1.129 30.234 31.823 -0.767 0.000 0.645 135 V HN 0.034 nan 8.190 nan 0.000 0.447 136 M N -0.576 118.890 119.600 -0.223 0.000 2.562 136 M HA 0.031 4.511 4.480 -0.001 0.000 0.257 136 M C 1.635 177.869 176.300 -0.110 0.000 1.099 136 M CA 0.998 56.226 55.300 -0.120 0.000 1.099 136 M CB -0.739 31.828 32.600 -0.055 0.000 1.427 136 M HN 0.342 nan 8.290 nan 0.000 0.489 137 Q N 0.553 120.270 119.800 -0.137 0.000 2.282 137 Q HA 0.148 4.488 4.340 -0.001 0.000 0.206 137 Q C -0.130 175.785 176.000 -0.141 0.000 0.878 137 Q CA 0.012 55.743 55.803 -0.120 0.000 0.944 137 Q CB 0.336 29.009 28.738 -0.108 0.000 1.100 137 Q HN 0.426 nan 8.270 nan 0.000 0.509 138 K N 1.000 121.292 120.400 -0.180 0.000 3.257 138 K HA -0.157 4.162 4.320 -0.001 0.000 0.270 138 K C 0.088 176.579 176.600 -0.182 0.000 0.984 138 K CA 0.325 56.488 56.287 -0.207 0.000 0.739 138 K CB -0.496 31.874 32.500 -0.216 0.000 1.351 138 K HN -0.007 nan 8.250 nan 0.000 0.463 139 K N 0.106 120.391 120.400 -0.192 0.000 2.498 139 K HA 0.041 4.360 4.320 -0.001 0.000 0.207 139 K C 0.572 177.069 176.600 -0.172 0.000 1.033 139 K CA 0.321 56.510 56.287 -0.163 0.000 1.138 139 K CB 0.820 33.227 32.500 -0.155 0.000 0.860 139 K HN 0.529 nan 8.250 nan 0.000 0.490 140 T N -2.038 112.399 114.554 -0.196 0.000 2.943 140 T HA 0.592 4.941 4.350 -0.001 0.000 0.284 140 T C 0.571 175.177 174.700 -0.156 0.000 1.015 140 T CA -0.744 61.238 62.100 -0.196 0.000 1.042 140 T CB 1.404 70.123 68.868 -0.249 0.000 1.055 140 T HN 0.004 nan 8.240 nan 0.000 0.500 141 M N 1.569 121.082 119.600 -0.145 0.000 3.404 141 M HA 0.437 4.917 4.480 -0.001 0.000 0.398 141 M C 0.582 176.845 176.300 -0.062 0.000 1.599 141 M CA -0.464 54.790 55.300 -0.077 0.000 0.696 141 M CB 0.671 33.236 32.600 -0.058 0.000 1.427 141 M HN 1.278 nan 8.290 nan 0.000 0.502 142 G N 0.301 109.032 108.800 -0.116 0.000 2.758 142 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.686 142 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.686 142 G C -1.381 173.434 174.900 -0.142 0.000 1.389 142 G CA -1.079 43.981 45.100 -0.065 0.000 0.845 142 G HN 0.505 nan 8.290 nan 0.000 0.572 143 W N 1.010 122.388 121.300 0.131 0.000 2.316 143 W HA 0.560 5.219 4.660 -0.002 0.000 0.321 143 W C 0.966 177.557 176.519 0.120 0.000 1.203 143 W CA -0.600 56.819 57.345 0.122 0.000 1.214 143 W CB 0.804 30.321 29.460 0.094 0.000 1.169 143 W HN 0.525 nan 8.180 nan 0.000 0.561 144 E N 1.524 121.959 120.200 0.390 0.000 2.392 144 E HA 0.299 4.648 4.350 -0.001 0.000 0.259 144 E C 0.186 176.932 176.600 0.243 0.000 1.108 144 E CA -0.231 56.336 56.400 0.278 0.000 0.916 144 E CB 0.678 30.528 29.700 0.251 0.000 0.989 144 E HN 0.510 nan 8.360 nan 0.000 0.432 145 A N 1.848 124.775 122.820 0.179 0.000 2.520 145 A HA 0.215 4.535 4.320 -0.001 0.000 0.235 145 A C 0.342 177.994 177.584 0.113 0.000 1.065 145 A CA 0.349 52.471 52.037 0.142 0.000 0.764 145 A CB 0.015 19.083 19.000 0.114 0.000 1.002 145 A HN 0.585 nan 8.150 nan 0.000 0.502 146 S N 0.358 116.119 115.700 0.102 0.000 2.627 146 S HA 0.757 5.226 4.470 -0.001 0.000 0.283 146 S C -0.541 174.111 174.600 0.087 0.000 1.127 146 S CA -0.188 58.049 58.200 0.063 0.000 0.863 146 S CB 1.766 64.959 63.200 -0.011 0.000 1.121 146 S HN 1.364 nan 8.310 nan 0.000 0.479 147 S N 0.325 116.052 115.700 0.045 0.000 2.707 147 S HA 0.392 4.861 4.470 -0.001 0.000 0.312 147 S C -1.023 173.585 174.600 0.013 0.000 1.116 147 S CA -0.488 57.735 58.200 0.039 0.000 1.078 147 S CB 0.745 63.951 63.200 0.011 0.000 0.997 147 S HN 0.758 nan 8.310 nan 0.000 0.477 148 E N 3.418 123.641 120.200 0.037 0.000 2.194 148 E HA 0.313 4.662 4.350 -0.001 0.000 0.284 148 E C -0.600 175.954 176.600 -0.077 0.000 1.035 148 E CA -0.688 55.701 56.400 -0.019 0.000 0.836 148 E CB 0.506 30.224 29.700 0.030 0.000 1.070 148 E HN 0.378 nan 8.360 nan 0.000 0.401 149 R N 3.973 124.442 120.500 -0.052 0.000 2.242 149 R HA 0.218 4.557 4.340 -0.001 0.000 0.334 149 R C -0.389 175.889 176.300 -0.037 0.000 1.071 149 R CA 0.071 56.151 56.100 -0.034 0.000 0.922 149 R CB 0.446 30.767 30.300 0.036 0.000 1.023 149 R HN 0.479 nan 8.270 nan 0.000 0.458 150 M N 4.534 124.010 119.600 -0.207 0.000 2.363 150 M HA 0.387 4.866 4.480 -0.001 0.000 0.343 150 M C -0.795 175.460 176.300 -0.074 0.000 1.165 150 M CA -0.966 54.134 55.300 -0.334 0.000 1.046 150 M CB 1.284 33.365 32.600 -0.864 0.000 1.648 150 M HN 0.603 nan 8.290 nan 0.000 0.452 151 Y N 0.277 120.506 120.300 -0.119 0.000 2.521 151 Y HA 0.723 5.272 4.550 -0.001 0.000 0.328 151 Y C -3.210 172.660 175.900 -0.051 0.000 1.151 151 Y CA -2.250 55.817 58.100 -0.056 0.000 1.054 151 Y CB 0.714 39.145 38.460 -0.047 0.000 1.338 151 Y HN 0.445 nan 8.280 nan 0.000 0.453 152 P HA 0.299 nan 4.420 nan 0.000 0.275 152 P C -1.118 176.223 177.300 0.068 0.000 1.227 152 P CA 0.109 63.192 63.100 -0.028 0.000 0.781 152 P CB 2.041 33.722 31.700 -0.032 0.000 0.906 153 E N 1.210 121.408 120.200 -0.003 0.000 2.381 153 E HA 0.150 4.499 4.350 -0.001 0.000 0.286 153 E C -0.969 175.634 176.600 0.005 0.000 0.960 153 E CA -0.452 55.978 56.400 0.050 0.000 0.793 153 E CB 0.845 30.630 29.700 0.141 0.000 1.225 153 E HN 0.327 nan 8.360 nan 0.000 0.420 154 D N 2.752 123.159 120.400 0.013 0.000 2.837 154 D HA -0.210 4.429 4.640 -0.001 0.000 0.230 154 D C 0.658 176.959 176.300 0.001 0.000 1.152 154 D CA 1.764 55.768 54.000 0.007 0.000 0.736 154 D CB -1.403 39.401 40.800 0.008 0.000 1.084 154 D HN 1.015 nan 8.370 nan 0.000 0.429 155 G N -1.541 107.253 108.800 -0.009 0.000 2.148 155 G HA2 -0.004 3.955 3.960 -0.001 0.000 0.254 155 G HA3 -0.004 3.955 3.960 -0.001 0.000 0.254 155 G C 0.336 175.230 174.900 -0.011 0.000 0.981 155 G CA 0.853 45.949 45.100 -0.007 0.000 0.670 155 G HN 1.271 nan 8.290 nan 0.000 0.528 156 A N -1.354 121.439 122.820 -0.045 0.000 2.483 156 A HA 0.925 5.244 4.320 -0.001 0.000 0.286 156 A C -0.896 176.590 177.584 -0.163 0.000 1.207 156 A CA -0.571 51.437 52.037 -0.048 0.000 0.764 156 A CB 1.625 20.636 19.000 0.019 0.000 1.341 156 A HN 1.377 nan 8.150 nan 0.000 0.428 157 L N 0.888 122.032 121.223 -0.132 0.000 2.287 157 L HA 0.524 4.863 4.340 -0.001 0.000 0.287 157 L C -0.456 176.385 176.870 -0.049 0.000 1.022 157 L CA -0.215 54.532 54.840 -0.155 0.000 0.814 157 L CB 0.921 42.897 42.059 -0.137 0.000 1.217 157 L HN 0.599 nan 8.230 nan 0.000 0.420 158 K N 3.583 123.791 120.400 -0.319 0.000 2.166 158 K HA 0.859 5.178 4.320 -0.001 0.000 0.245 158 K C -0.338 176.013 176.600 -0.415 0.000 0.967 158 K CA -0.758 55.275 56.287 -0.423 0.000 0.863 158 K CB 1.979 34.005 32.500 -0.789 0.000 1.107 158 K HN 0.768 nan 8.250 nan 0.000 0.436 159 G N 0.817 109.503 108.800 -0.189 0.000 2.682 159 G HA2 0.495 4.454 3.960 -0.001 0.000 0.300 159 G HA3 0.495 4.454 3.960 -0.001 0.000 0.300 159 G C -1.346 173.514 174.900 -0.067 0.000 1.391 159 G CA -0.483 44.564 45.100 -0.088 0.000 0.990 159 G HN 0.446 nan 8.290 nan 0.000 0.501 160 E N 0.507 120.700 120.200 -0.013 0.000 2.234 160 E HA 0.604 4.954 4.350 -0.001 0.000 0.266 160 E C -0.815 175.753 176.600 -0.053 0.000 0.877 160 E CA -0.568 55.823 56.400 -0.015 0.000 0.758 160 E CB 2.726 32.463 29.700 0.062 0.000 1.170 160 E HN 0.466 nan 8.360 nan 0.000 0.415 161 I N 0.992 121.502 120.570 -0.100 0.000 2.802 161 I HA 0.373 4.543 4.170 -0.001 0.000 0.298 161 I C -0.720 175.320 176.117 -0.128 0.000 1.176 161 I CA -1.056 60.171 61.300 -0.121 0.000 1.025 161 I CB 2.207 40.089 38.000 -0.196 0.000 1.243 161 I HN 0.173 nan 8.210 nan 0.000 0.424 162 K N 5.711 126.051 120.400 -0.100 0.000 2.354 162 K HA 0.571 4.891 4.320 -0.001 0.000 0.257 162 K C -1.010 175.547 176.600 -0.071 0.000 1.062 162 K CA -0.459 55.773 56.287 -0.091 0.000 0.971 162 K CB 1.266 33.728 32.500 -0.064 0.000 1.305 162 K HN 0.442 nan 8.250 nan 0.000 0.449 163 L N 3.011 124.182 121.223 -0.087 0.000 2.399 163 L HA 0.417 4.756 4.340 -0.001 0.000 0.266 163 L C 0.323 177.320 176.870 0.212 0.000 1.114 163 L CA -0.621 54.231 54.840 0.019 0.000 0.804 163 L CB 0.812 42.776 42.059 -0.158 0.000 1.146 163 L HN 0.397 nan 8.230 nan 0.000 0.451 164 R N 2.786 123.509 120.500 0.371 0.000 2.483 164 R HA 0.430 4.769 4.340 -0.001 0.000 0.303 164 R C -1.429 175.123 176.300 0.420 0.000 0.987 164 R CA -0.984 55.323 56.100 0.345 0.000 0.881 164 R CB 2.048 32.469 30.300 0.202 0.000 1.177 164 R HN 0.254 nan 8.270 nan 0.000 0.451 165 L N 3.387 124.723 121.223 0.188 0.000 2.276 165 L HA 0.301 4.641 4.340 -0.001 0.000 0.286 165 L C -0.224 176.628 176.870 -0.031 0.000 1.061 165 L CA -0.273 54.433 54.840 -0.222 0.000 0.807 165 L CB 0.868 42.654 42.059 -0.456 0.000 1.177 165 L HN 0.391 nan 8.230 nan 0.000 0.429 166 K N 5.496 125.828 120.400 -0.113 0.000 2.350 166 K HA 0.426 4.745 4.320 -0.001 0.000 0.279 166 K C -0.678 175.827 176.600 -0.158 0.000 1.027 166 K CA -0.106 56.081 56.287 -0.166 0.000 0.969 166 K CB 0.671 33.096 32.500 -0.125 0.000 0.954 166 K HN 0.540 nan 8.250 nan 0.000 0.474 167 L N 1.044 122.162 121.223 -0.175 0.000 2.299 167 L HA 0.367 4.706 4.340 -0.001 0.000 0.268 167 L C 0.210 177.005 176.870 -0.125 0.000 1.012 167 L CA -1.398 53.365 54.840 -0.129 0.000 0.816 167 L CB 1.076 43.079 42.059 -0.093 0.000 1.355 167 L HN 0.352 nan 8.230 nan 0.000 0.457 168 K N -0.596 119.751 120.400 -0.089 0.000 2.455 168 K HA -0.058 4.261 4.320 -0.001 0.000 0.269 168 K C 0.000 176.563 176.600 -0.062 0.000 0.972 168 K CA -0.094 56.154 56.287 -0.065 0.000 0.938 168 K CB -0.099 32.372 32.500 -0.048 0.000 0.931 168 K HN 0.843 nan 8.250 nan 0.000 0.507 169 D N 0.049 120.423 120.400 -0.044 0.000 2.701 169 D HA -0.230 4.409 4.640 -0.001 0.000 0.235 169 D C 0.764 177.046 176.300 -0.031 0.000 1.155 169 D CA 1.416 55.399 54.000 -0.028 0.000 0.649 169 D CB -1.225 39.566 40.800 -0.015 0.000 1.050 169 D HN 1.112 nan 8.370 nan 0.000 0.425 170 G N -1.104 107.657 108.800 -0.065 0.000 2.143 170 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.248 170 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.248 170 G C 0.691 175.516 174.900 -0.124 0.000 0.991 170 G CA 0.578 45.634 45.100 -0.074 0.000 0.689 170 G HN 0.767 nan 8.290 nan 0.000 0.522 171 G N -1.161 107.553 108.800 -0.145 0.000 2.634 171 G HA2 0.592 4.552 3.960 -0.001 0.000 0.255 171 G HA3 0.592 4.552 3.960 -0.001 0.000 0.255 171 G C -0.448 174.281 174.900 -0.284 0.000 1.205 171 G CA -0.117 44.930 45.100 -0.088 0.000 0.884 171 G HN 0.616 nan 8.290 nan 0.000 0.549 172 H N -1.996 117.117 119.070 0.072 0.000 2.980 172 H HA 0.440 4.995 4.556 -0.001 0.000 0.367 172 H C -1.748 173.687 175.328 0.179 0.000 1.206 172 H CA -0.487 55.621 56.048 0.101 0.000 1.126 172 H CB 2.240 32.054 29.762 0.086 0.000 1.838 172 H HN 0.533 nan 8.280 nan 0.000 0.552 173 Y N 1.699 122.094 120.300 0.158 0.000 2.332 173 Y HA 0.355 4.904 4.550 -0.002 0.000 0.326 173 Y C -1.476 174.557 175.900 0.223 0.000 0.978 173 Y CA -0.917 57.273 58.100 0.150 0.000 1.205 173 Y CB 0.800 39.311 38.460 0.085 0.000 1.131 173 Y HN 0.612 nan 8.280 nan 0.000 0.462 174 D N 4.264 124.613 120.400 -0.085 0.000 2.229 174 D HA 0.734 5.373 4.640 -0.001 0.000 0.249 174 D C -0.970 175.190 176.300 -0.232 0.000 1.027 174 D CA -0.214 53.743 54.000 -0.072 0.000 0.923 174 D CB 1.962 42.745 40.800 -0.030 0.000 1.174 174 D HN 0.658 nan 8.370 nan 0.000 0.443 175 A N 0.966 123.647 122.820 -0.232 0.000 2.449 175 A HA 0.513 4.832 4.320 -0.001 0.000 0.302 175 A C -0.749 176.646 177.584 -0.315 0.000 1.048 175 A CA -0.685 51.058 52.037 -0.489 0.000 0.708 175 A CB 1.674 20.062 19.000 -1.020 0.000 1.274 175 A HN 0.330 nan 8.150 nan 0.000 0.410 176 E N 0.780 120.807 120.200 -0.289 0.000 2.174 176 E HA 0.557 4.906 4.350 -0.001 0.000 0.282 176 E C -1.087 175.372 176.600 -0.235 0.000 0.992 176 E CA 0.003 56.280 56.400 -0.204 0.000 0.803 176 E CB 1.307 30.918 29.700 -0.147 0.000 1.090 176 E HN 0.412 nan 8.360 nan 0.000 0.396 177 V N 4.348 124.135 119.914 -0.212 0.000 2.604 177 V HA 0.547 4.666 4.120 -0.001 0.000 0.305 177 V C -0.545 175.453 176.094 -0.160 0.000 1.043 177 V CA -0.932 61.239 62.300 -0.216 0.000 0.888 177 V CB 1.785 33.446 31.823 -0.270 0.000 0.995 177 V HN 0.561 nan 8.190 nan 0.000 0.429 178 K N 2.325 122.637 120.400 -0.146 0.000 2.482 178 K HA 0.760 5.079 4.320 -0.001 0.000 0.251 178 K C -0.982 175.521 176.600 -0.161 0.000 0.936 178 K CA -0.066 56.146 56.287 -0.125 0.000 0.791 178 K CB 2.119 34.566 32.500 -0.088 0.000 1.213 178 K HN 0.782 nan 8.250 nan 0.000 0.428 179 T N 2.178 116.601 114.554 -0.218 0.000 2.900 179 T HA 0.514 4.863 4.350 -0.001 0.000 0.295 179 T C -1.081 173.355 174.700 -0.440 0.000 1.044 179 T CA -0.740 61.138 62.100 -0.369 0.000 0.995 179 T CB 1.743 70.255 68.868 -0.593 0.000 1.072 179 T HN 0.525 nan 8.240 nan 0.000 0.473 180 T N 2.660 116.962 114.554 -0.421 0.000 2.807 180 T HA 0.575 4.925 4.350 -0.001 0.000 0.279 180 T C -1.340 173.175 174.700 -0.309 0.000 0.993 180 T CA -0.509 61.423 62.100 -0.280 0.000 0.970 180 T CB 0.400 69.198 68.868 -0.117 0.000 0.950 180 T HN 0.442 nan 8.240 nan 0.000 0.441 181 Y N 1.820 122.167 120.300 0.077 0.000 2.341 181 Y HA 0.608 5.158 4.550 -0.001 0.000 0.338 181 Y C 0.293 176.330 175.900 0.230 0.000 0.965 181 Y CA -0.992 57.225 58.100 0.195 0.000 1.108 181 Y CB 1.631 40.131 38.460 0.068 0.000 1.180 181 Y HN 0.397 nan 8.280 nan 0.000 0.458 182 K N 2.295 122.931 120.400 0.393 0.000 2.541 182 K HA 0.794 5.113 4.320 -0.001 0.000 0.250 182 K C -0.822 175.909 176.600 0.219 0.000 0.950 182 K CA -0.657 55.816 56.287 0.309 0.000 0.805 182 K CB 1.208 33.819 32.500 0.184 0.000 1.166 182 K HN 0.829 nan 8.250 nan 0.000 0.430 183 A N 3.410 126.271 122.820 0.069 0.000 2.483 183 A HA 0.088 4.408 4.320 -0.001 0.000 0.238 183 A C 0.458 178.037 177.584 -0.008 0.000 1.070 183 A CA 0.199 52.171 52.037 -0.108 0.000 0.770 183 A CB 0.312 19.072 19.000 -0.399 0.000 1.008 183 A HN 0.955 nan 8.150 nan 0.000 0.497 184 K N 0.132 120.509 120.400 -0.039 0.000 2.296 184 K HA -0.046 4.273 4.320 -0.001 0.000 0.200 184 K C 0.289 176.879 176.600 -0.017 0.000 1.048 184 K CA 1.440 57.713 56.287 -0.023 0.000 0.966 184 K CB -0.077 32.398 32.500 -0.042 0.000 0.754 184 K HN 0.725 nan 8.250 nan 0.000 0.466 185 K N 0.526 120.908 120.400 -0.031 0.000 2.371 185 K HA 0.324 4.643 4.320 -0.001 0.000 0.251 185 K C -3.067 173.534 176.600 0.001 0.000 0.934 185 K CA -2.468 53.813 56.287 -0.010 0.000 0.798 185 K CB 1.290 33.784 32.500 -0.011 0.000 1.204 185 K HN -0.353 nan 8.250 nan 0.000 0.427 186 P HA -0.063 nan 4.420 nan 0.000 0.256 186 P C -0.730 176.602 177.300 0.054 0.000 1.173 186 P CA -0.218 62.917 63.100 0.059 0.000 0.768 186 P CB 0.242 31.970 31.700 0.047 0.000 0.758 187 V N 0.749 120.722 119.914 0.099 0.000 3.141 187 V HA 0.456 4.575 4.120 -0.001 0.000 0.312 187 V C -0.202 176.022 176.094 0.218 0.000 1.157 187 V CA -1.321 61.037 62.300 0.097 0.000 1.041 187 V CB 1.772 33.590 31.823 -0.008 0.000 1.071 187 V HN 0.350 nan 8.190 nan 0.000 0.441 188 Q N 1.022 120.914 119.800 0.154 0.000 2.271 188 Q HA 0.367 4.706 4.340 -0.001 0.000 0.273 188 Q C -0.873 175.210 176.000 0.138 0.000 1.051 188 Q CA -0.118 55.753 55.803 0.113 0.000 0.901 188 Q CB 0.593 29.365 28.738 0.057 0.000 1.174 188 Q HN 0.697 nan 8.270 nan 0.000 0.385 189 L N 7.086 128.299 121.223 -0.017 0.000 2.436 189 L HA 0.387 4.726 4.340 -0.001 0.000 0.265 189 L C -1.753 175.054 176.870 -0.106 0.000 1.168 189 L CA -1.702 53.006 54.840 -0.220 0.000 0.815 189 L CB 0.482 42.361 42.059 -0.299 0.000 1.109 189 L HN 0.654 nan 8.230 nan 0.000 0.462 190 P HA 0.204 nan 4.420 nan 0.000 0.279 190 P C -0.277 177.029 177.300 0.009 0.000 1.276 190 P CA -0.422 62.655 63.100 -0.038 0.000 0.801 190 P CB 0.721 32.410 31.700 -0.017 0.000 1.127 191 G N -0.749 108.076 108.800 0.042 0.000 2.553 191 G HA2 0.462 4.421 3.960 -0.001 0.000 0.278 191 G HA3 0.462 4.421 3.960 -0.001 0.000 0.278 191 G C -0.363 174.646 174.900 0.181 0.000 1.349 191 G CA -0.361 44.791 45.100 0.086 0.000 1.037 191 G HN 0.663 nan 8.290 nan 0.000 0.508 192 A N -0.888 122.034 122.820 0.170 0.000 2.445 192 A HA 0.631 4.950 4.320 -0.001 0.000 0.242 192 A C -0.399 177.352 177.584 0.278 0.000 1.075 192 A CA 0.340 52.498 52.037 0.202 0.000 0.777 192 A CB -0.272 18.806 19.000 0.129 0.000 1.013 192 A HN 1.570 nan 8.150 nan 0.000 0.493 193 Y N -0.521 119.790 120.300 0.018 0.000 2.818 193 Y HA 0.612 5.162 4.550 -0.001 0.000 0.341 193 Y C -1.120 174.759 175.900 -0.034 0.000 1.283 193 Y CA -1.554 56.528 58.100 -0.030 0.000 1.075 193 Y CB 0.905 39.306 38.460 -0.099 0.000 1.370 193 Y HN 0.483 nan 8.280 nan 0.000 0.448 194 N N 0.784 119.470 118.700 -0.023 0.000 2.321 194 N HA 0.670 5.409 4.740 -0.001 0.000 0.299 194 N C -1.504 173.917 175.510 -0.149 0.000 1.048 194 N CA -0.475 52.494 53.050 -0.135 0.000 0.836 194 N CB 2.126 40.589 38.487 -0.040 0.000 1.269 194 N HN 0.908 nan 8.380 nan 0.000 0.486 195 A N 2.189 124.875 122.820 -0.224 0.000 2.273 195 A HA 0.473 4.792 4.320 -0.001 0.000 0.315 195 A C -0.565 176.903 177.584 -0.194 0.000 1.256 195 A CA -0.772 51.118 52.037 -0.246 0.000 0.851 195 A CB 0.090 18.919 19.000 -0.285 0.000 1.172 195 A HN 0.533 nan 8.150 nan 0.000 0.508 196 N N 1.637 120.195 118.700 -0.238 0.000 2.419 196 N HA 0.490 5.230 4.740 -0.001 0.000 0.277 196 N C -1.449 173.916 175.510 -0.241 0.000 1.006 196 N CA 0.189 53.164 53.050 -0.125 0.000 0.923 196 N CB 0.976 39.416 38.487 -0.078 0.000 1.140 196 N HN 0.595 nan 8.380 nan 0.000 0.488 197 Y N 0.529 120.786 120.300 -0.073 0.000 2.468 197 Y HA 0.432 4.981 4.550 -0.001 0.000 0.342 197 Y C 0.290 176.171 175.900 -0.031 0.000 1.021 197 Y CA -0.691 57.365 58.100 -0.073 0.000 1.079 197 Y CB 2.116 40.513 38.460 -0.105 0.000 1.226 197 Y HN 0.091 nan 8.280 nan 0.000 0.460 198 K N 3.351 123.834 120.400 0.138 0.000 2.471 198 K HA 0.542 4.861 4.320 -0.001 0.000 0.252 198 K C -1.966 174.702 176.600 0.114 0.000 0.938 198 K CA -0.927 55.438 56.287 0.130 0.000 0.796 198 K CB 2.601 35.163 32.500 0.104 0.000 1.161 198 K HN 0.387 nan 8.250 nan 0.000 0.425 199 L N 2.398 123.721 121.223 0.167 0.000 2.376 199 L HA 0.495 4.834 4.340 -0.001 0.000 0.275 199 L C -1.431 175.593 176.870 0.257 0.000 0.987 199 L CA 0.006 54.956 54.840 0.183 0.000 0.828 199 L CB 1.526 43.695 42.059 0.184 0.000 1.249 199 L HN 0.571 nan 8.230 nan 0.000 0.409 200 D N 5.457 126.018 120.400 0.269 0.000 2.619 200 D HA 0.382 5.021 4.640 -0.001 0.000 0.241 200 D C -0.691 175.782 176.300 0.288 0.000 1.087 200 D CA -0.371 53.800 54.000 0.284 0.000 0.851 200 D CB 2.641 43.611 40.800 0.283 0.000 1.474 200 D HN 0.340 nan 8.370 nan 0.000 0.478 201 I N 2.404 123.135 120.570 0.269 0.000 2.322 201 I HA 0.029 4.199 4.170 -0.001 0.000 0.292 201 I C 1.867 178.091 176.117 0.178 0.000 1.060 201 I CA 0.104 61.547 61.300 0.239 0.000 1.309 201 I CB 0.481 38.632 38.000 0.251 0.000 1.415 201 I HN 0.421 nan 8.210 nan 0.000 0.492 202 T N 1.094 115.731 114.554 0.138 0.000 3.037 202 T HA 0.130 4.479 4.350 -0.001 0.000 0.252 202 T C 0.665 175.376 174.700 0.018 0.000 1.073 202 T CA 0.198 62.347 62.100 0.082 0.000 1.091 202 T CB 0.182 69.092 68.868 0.069 0.000 0.935 202 T HN 0.607 nan 8.240 nan 0.000 0.488 203 S N 0.693 116.392 115.700 -0.003 0.000 2.565 203 S HA 0.641 5.110 4.470 -0.001 0.000 0.269 203 S C -1.447 173.079 174.600 -0.123 0.000 1.153 203 S CA -1.039 57.099 58.200 -0.104 0.000 0.835 203 S CB 1.790 64.915 63.200 -0.124 0.000 1.122 203 S HN 0.928 nan 8.310 nan 0.000 0.462 204 H N -0.910 117.979 119.070 -0.301 0.000 3.068 204 H HA 0.673 5.229 4.556 -0.001 0.000 0.342 204 H C -0.762 174.312 175.328 -0.423 0.000 1.284 204 H CA -0.898 54.870 56.048 -0.467 0.000 1.181 204 H CB 0.187 29.440 29.762 -0.849 0.000 1.898 204 H HN 0.725 nan 8.280 nan 0.000 0.540 205 N N 0.552 119.087 118.700 -0.275 0.000 2.327 205 N HA -0.010 4.730 4.740 -0.001 0.000 0.257 205 N C 0.934 176.343 175.510 -0.167 0.000 1.281 205 N CA -0.301 52.616 53.050 -0.223 0.000 0.942 205 N CB 0.479 38.878 38.487 -0.146 0.000 1.199 205 N HN 0.877 nan 8.380 nan 0.000 0.532 206 E N -0.556 119.578 120.200 -0.111 0.000 2.118 206 E HA -0.224 4.125 4.350 -0.001 0.000 0.195 206 E C -0.100 176.514 176.600 0.023 0.000 0.992 206 E CA 1.562 57.938 56.400 -0.041 0.000 0.804 206 E CB -0.204 29.478 29.700 -0.031 0.000 0.741 206 E HN 0.795 nan 8.360 nan 0.000 0.458 207 D N -2.014 118.394 120.400 0.014 0.000 2.424 207 D HA -0.081 4.559 4.640 -0.001 0.000 0.220 207 D C -0.273 176.117 176.300 0.149 0.000 1.150 207 D CA -0.580 53.471 54.000 0.085 0.000 0.831 207 D CB -0.818 40.001 40.800 0.032 0.000 0.981 207 D HN 0.089 nan 8.370 nan 0.000 0.500 208 Y N 0.216 120.457 120.300 -0.099 0.000 3.589 208 Y HA -0.292 4.257 4.550 -0.001 0.000 0.218 208 Y C 1.579 177.363 175.900 -0.194 0.000 1.234 208 Y CA 0.963 58.932 58.100 -0.219 0.000 1.576 208 Y CB -2.661 35.645 38.460 -0.256 0.000 1.487 208 Y HN 0.305 nan 8.280 nan 0.000 0.616 209 T N -3.349 111.187 114.554 -0.029 0.000 3.081 209 T HA 0.305 4.654 4.350 -0.001 0.000 0.255 209 T C 0.512 175.177 174.700 -0.058 0.000 1.113 209 T CA 0.380 62.478 62.100 -0.004 0.000 1.082 209 T CB 0.798 69.677 68.868 0.019 0.000 0.939 209 T HN 0.175 nan 8.240 nan 0.000 0.506 210 I N 1.883 122.366 120.570 -0.145 0.000 2.512 210 I HA 0.541 4.710 4.170 -0.001 0.000 0.287 210 I C -1.190 174.761 176.117 -0.276 0.000 1.069 210 I CA -1.139 60.062 61.300 -0.165 0.000 1.056 210 I CB 2.072 40.004 38.000 -0.114 0.000 1.229 210 I HN -0.053 nan 8.210 nan 0.000 0.429 211 V N 5.661 125.373 119.914 -0.336 0.000 2.808 211 V HA 0.473 4.593 4.120 -0.001 0.000 0.308 211 V C -0.426 175.540 176.094 -0.214 0.000 1.099 211 V CA -0.717 61.326 62.300 -0.429 0.000 0.920 211 V CB 3.000 34.188 31.823 -1.058 0.000 1.014 211 V HN 0.645 nan 8.190 nan 0.000 0.425 212 E N 3.197 123.330 120.200 -0.112 0.000 2.222 212 E HA 0.665 5.014 4.350 -0.001 0.000 0.267 212 E C -1.261 175.386 176.600 0.079 0.000 0.884 212 E CA -0.734 55.661 56.400 -0.008 0.000 0.764 212 E CB 2.614 32.309 29.700 -0.007 0.000 1.169 212 E HN 0.786 nan 8.360 nan 0.000 0.413 213 Q N 1.669 121.565 119.800 0.160 0.000 2.484 213 Q HA 0.561 4.900 4.340 -0.001 0.000 0.285 213 Q C -1.476 174.700 176.000 0.293 0.000 1.097 213 Q CA -1.133 54.820 55.803 0.250 0.000 0.802 213 Q CB 2.276 31.213 28.738 0.332 0.000 1.444 213 Q HN 0.570 nan 8.270 nan 0.000 0.429 214 Y N -0.140 120.255 120.300 0.158 0.000 2.457 214 Y HA 0.530 5.079 4.550 -0.001 0.000 0.343 214 Y C -1.654 174.336 175.900 0.149 0.000 0.994 214 Y CA -0.709 57.470 58.100 0.133 0.000 1.031 214 Y CB 2.415 40.938 38.460 0.106 0.000 1.246 214 Y HN 0.893 nan 8.280 nan 0.000 0.449 215 E N 5.259 125.130 120.200 -0.548 0.000 2.314 215 E HA 0.486 4.836 4.350 -0.001 0.000 0.272 215 E C -1.720 174.516 176.600 -0.606 0.000 0.884 215 E CA -1.135 55.012 56.400 -0.420 0.000 0.753 215 E CB 1.781 31.430 29.700 -0.086 0.000 1.213 215 E HN 0.770 nan 8.360 nan 0.000 0.432 216 R N 3.294 123.562 120.500 -0.386 0.000 2.534 216 R HA 0.593 4.933 4.340 -0.001 0.000 0.301 216 R C -1.817 174.372 176.300 -0.186 0.000 0.961 216 R CA -0.380 55.575 56.100 -0.241 0.000 0.871 216 R CB 1.060 31.280 30.300 -0.133 0.000 1.170 216 R HN 0.565 nan 8.270 nan 0.000 0.446 217 C N 3.604 122.772 119.300 -0.220 0.000 2.535 217 C HA 0.521 4.980 4.460 -0.001 0.000 0.319 217 C C -1.255 173.557 174.990 -0.296 0.000 1.171 217 C CA -0.797 57.980 59.018 -0.402 0.000 1.394 217 C CB 1.454 28.841 27.740 -0.588 0.000 1.990 217 C HN 0.926 nan 8.230 nan 0.000 0.466 218 E N 1.275 121.290 120.200 -0.309 0.000 2.292 218 E HA 0.611 4.960 4.350 -0.001 0.000 0.272 218 E C -0.508 175.925 176.600 -0.278 0.000 0.881 218 E CA -0.573 55.679 56.400 -0.246 0.000 0.754 218 E CB 1.909 31.525 29.700 -0.140 0.000 1.201 218 E HN 0.743 nan 8.360 nan 0.000 0.425 219 G N 2.378 110.962 108.800 -0.360 0.000 2.353 219 G HA2 0.463 4.422 3.960 -0.001 0.000 0.284 219 G HA3 0.463 4.422 3.960 -0.001 0.000 0.284 219 G C -0.410 174.381 174.900 -0.181 0.000 1.172 219 G CA -0.528 44.415 45.100 -0.261 0.000 0.854 219 G HN 0.325 nan 8.290 nan 0.000 0.485 220 R N 0.587 121.049 120.500 -0.063 0.000 2.795 220 R HA 0.284 4.624 4.340 -0.001 0.000 0.275 220 R C -0.824 175.428 176.300 -0.079 0.000 0.981 220 R CA -0.970 55.085 56.100 -0.074 0.000 0.917 220 R CB 1.756 32.049 30.300 -0.013 0.000 1.202 220 R HN 0.711 nan 8.270 nan 0.000 0.469 221 H N 0.065 119.162 119.070 0.043 0.000 2.852 221 H HA 0.051 4.606 4.556 -0.001 0.000 0.362 221 H C 0.569 175.930 175.328 0.056 0.000 1.122 221 H CA 0.881 56.963 56.048 0.058 0.000 1.419 221 H CB 0.651 30.429 29.762 0.027 0.000 1.401 221 H HN 0.416 nan 8.280 nan 0.000 0.609 222 S N 0.000 115.810 115.700 0.184 0.000 2.498 222 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 222 S CA 0.000 58.262 58.200 0.104 0.000 1.107 222 S CB 0.000 63.252 63.200 0.087 0.000 0.593 222 S HN 0.000 nan 8.310 nan 0.000 0.517