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 2hfn_1_C DATA FIRST_RESID 4 DATA SEQUENCE MSLYRLIYSS QGIPNLQPQD LKDILESSQR NNPANGITGL LCYSKPAFLQ DATA SEQUENCE VLEGECEQVN ETYHRIVQDE RHHSPQIIEC MPIRRRNFEV WSMQAITVND DATA SEQUENCE LSTEQVKTLV LKYSGFTTLR PSAMDPEQCL NFLLDIAKIY 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.334 176.300 0.056 0.000 1.140 4 M CA 0.000 55.315 55.300 0.026 0.000 0.988 4 M CB 0.000 32.615 32.600 0.024 0.000 1.302 5 S N 1.897 117.649 115.700 0.086 0.000 2.560 5 S HA 0.322 4.791 4.470 -0.000 0.000 0.284 5 S C -0.332 174.411 174.600 0.239 0.000 1.327 5 S CA -0.362 57.936 58.200 0.164 0.000 1.055 5 S CB 0.472 63.823 63.200 0.251 0.000 0.868 5 S HN 0.270 nan 8.310 nan 0.000 0.506 6 L N 5.949 127.284 121.223 0.187 0.000 2.367 6 L HA 0.493 4.833 4.340 -0.000 0.000 0.275 6 L C -1.194 175.816 176.870 0.233 0.000 1.129 6 L CA 0.330 55.276 54.840 0.176 0.000 0.839 6 L CB 0.101 42.212 42.059 0.087 0.000 1.133 6 L HN 0.725 nan 8.230 nan 0.000 0.453 7 Y N 4.288 124.606 120.300 0.030 0.000 2.605 7 Y HA 0.667 5.217 4.550 -0.000 0.000 0.343 7 Y C -0.335 175.586 175.900 0.034 0.000 1.036 7 Y CA -0.839 57.278 58.100 0.028 0.000 1.065 7 Y CB 1.644 40.119 38.460 0.024 0.000 1.288 7 Y HN 0.594 nan 8.280 nan 0.000 0.481 8 R N 2.616 123.175 120.500 0.099 0.000 2.686 8 R HA 0.754 5.093 4.340 -0.000 0.000 0.283 8 R C -2.371 173.980 176.300 0.085 0.000 0.978 8 R CA -0.800 55.356 56.100 0.092 0.000 0.897 8 R CB 1.741 32.074 30.300 0.056 0.000 1.192 8 R HN 0.794 nan 8.270 nan 0.000 0.457 9 L N 5.510 126.773 121.223 0.068 0.000 2.410 9 L HA 0.594 4.934 4.340 -0.000 0.000 0.270 9 L C -1.502 175.383 176.870 0.026 0.000 0.983 9 L CA -0.659 54.192 54.840 0.018 0.000 0.822 9 L CB 1.769 43.801 42.059 -0.044 0.000 1.285 9 L HN 0.650 nan 8.230 nan 0.000 0.409 10 I N 5.164 125.739 120.570 0.010 0.000 2.433 10 I HA 0.448 4.617 4.170 -0.000 0.000 0.292 10 I C -1.133 175.016 176.117 0.053 0.000 1.001 10 I CA -0.685 60.613 61.300 -0.003 0.000 1.119 10 I CB 1.647 39.634 38.000 -0.022 0.000 1.289 10 I HN 0.582 nan 8.210 nan 0.000 0.438 11 Y N 3.864 124.149 120.300 -0.025 0.000 2.615 11 Y HA 0.814 5.364 4.550 -0.001 0.000 0.341 11 Y C -0.763 175.177 175.900 0.066 0.000 1.089 11 Y CA -1.104 57.002 58.100 0.010 0.000 1.049 11 Y CB 1.458 39.947 38.460 0.048 0.000 1.296 11 Y HN 0.525 nan 8.280 nan 0.000 0.470 12 S N 1.082 116.870 115.700 0.147 0.000 2.599 12 S HA 0.930 5.399 4.470 -0.000 0.000 0.294 12 S C -0.868 173.904 174.600 0.288 0.000 1.094 12 S CA -0.043 58.209 58.200 0.086 0.000 0.931 12 S CB 1.579 64.799 63.200 0.032 0.000 1.093 12 S HN 1.604 nan 8.310 nan 0.000 0.488 13 S N 0.721 116.582 115.700 0.269 0.000 2.656 13 S HA 0.619 5.089 4.470 -0.000 0.000 0.273 13 S C -1.952 172.730 174.600 0.137 0.000 1.168 13 S CA -0.964 57.362 58.200 0.210 0.000 0.817 13 S CB 1.437 64.807 63.200 0.283 0.000 1.146 13 S HN 0.679 nan 8.310 nan 0.000 0.475 14 Q N 1.111 120.864 119.800 -0.079 0.000 2.325 14 Q HA 0.484 4.823 4.340 -0.000 0.000 0.262 14 Q C 0.429 176.386 176.000 -0.071 0.000 0.968 14 Q CA -0.261 55.426 55.803 -0.193 0.000 0.877 14 Q CB 1.148 29.578 28.738 -0.514 0.000 1.253 14 Q HN 0.978 nan 8.270 nan 0.000 0.448 15 G N 2.372 111.235 108.800 0.106 0.000 2.491 15 G HA2 0.312 4.271 3.960 -0.000 0.000 0.238 15 G HA3 0.312 4.271 3.960 -0.000 0.000 0.238 15 G C 0.435 175.450 174.900 0.191 0.000 1.277 15 G CA -0.533 44.706 45.100 0.231 0.000 0.851 15 G HN 0.696 nan 8.290 nan 0.000 0.573 16 I N 0.153 120.869 120.570 0.245 0.000 2.754 16 I HA 0.298 4.468 4.170 -0.000 0.000 0.285 16 I C -2.186 174.020 176.117 0.148 0.000 1.166 16 I CA -1.816 59.618 61.300 0.223 0.000 1.417 16 I CB 0.300 38.409 38.000 0.183 0.000 1.382 16 I HN 0.148 nan 8.210 nan 0.000 0.588 17 P HA 0.156 nan 4.420 nan 0.000 0.265 17 P C 0.227 177.568 177.300 0.067 0.000 1.193 17 P CA 1.186 64.336 63.100 0.083 0.000 0.765 17 P CB 0.257 31.995 31.700 0.064 0.000 0.823 18 N N 0.723 119.459 118.700 0.060 0.000 2.926 18 N HA -0.163 4.577 4.740 -0.000 0.000 0.249 18 N C 0.018 175.551 175.510 0.040 0.000 1.100 18 N CA 0.475 53.552 53.050 0.045 0.000 0.777 18 N CB -2.361 nan 38.487 nan 0.000 1.112 18 N HN 0.389 nan 8.380 nan 0.000 0.552 19 L N 0.406 121.656 121.223 0.046 0.000 2.525 19 L HA 0.161 4.501 4.340 -0.000 0.000 0.278 19 L C 0.687 177.554 176.870 -0.006 0.000 1.218 19 L CA 0.254 55.096 54.840 0.003 0.000 0.878 19 L CB 0.743 42.767 42.059 -0.057 0.000 1.127 19 L HN 0.562 nan 8.230 nan 0.000 0.492 20 Q N 4.186 123.973 119.800 -0.022 0.000 2.248 20 Q HA 0.296 4.635 4.340 -0.000 0.000 0.263 20 Q C -1.637 174.343 176.000 -0.032 0.000 1.007 20 Q CA -2.015 53.781 55.803 -0.012 0.000 0.877 20 Q CB 1.005 29.740 28.738 -0.006 0.000 1.315 20 Q HN 0.290 nan 8.270 nan 0.000 0.454 21 P HA -0.251 nan 4.420 nan 0.000 0.218 21 P C 1.232 178.516 177.300 -0.027 0.000 1.152 21 P CA 1.567 64.660 63.100 -0.013 0.000 0.857 21 P CB 0.446 32.150 31.700 0.007 0.000 0.787 22 Q N 0.039 119.826 119.800 -0.023 0.000 2.096 22 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 22 Q C 1.771 177.747 176.000 -0.040 0.000 0.982 22 Q CA 1.894 57.681 55.803 -0.026 0.000 0.850 22 Q CB -1.082 27.645 28.738 -0.019 0.000 0.901 22 Q HN 0.253 nan 8.270 nan 0.000 0.422 23 D N -0.522 119.850 120.400 -0.047 0.000 2.149 23 D HA -0.190 4.449 4.640 -0.000 0.000 0.198 23 D C 2.037 178.290 176.300 -0.077 0.000 0.990 23 D CA 1.757 55.722 54.000 -0.058 0.000 0.839 23 D CB -0.334 40.434 40.800 -0.054 0.000 0.948 23 D HN 0.404 nan 8.370 nan 0.000 0.460 24 L N 1.244 122.413 121.223 -0.089 0.000 2.093 24 L HA -0.069 4.270 4.340 -0.000 0.000 0.208 24 L C 2.814 179.644 176.870 -0.068 0.000 1.085 24 L CA 2.568 57.356 54.840 -0.086 0.000 0.755 24 L CB -1.987 40.014 42.059 -0.097 0.000 0.904 24 L HN 0.275 nan 8.230 nan 0.000 0.435 25 K N -0.380 119.987 120.400 -0.055 0.000 2.097 25 K HA -0.228 4.092 4.320 -0.000 0.000 0.206 25 K C 1.989 178.557 176.600 -0.053 0.000 1.049 25 K CA 1.635 57.894 56.287 -0.047 0.000 0.933 25 K CB -1.197 31.283 32.500 -0.034 0.000 0.717 25 K HN 0.757 nan 8.250 nan 0.000 0.442 26 D N 0.431 120.798 120.400 -0.056 0.000 2.097 26 D HA -0.066 4.574 4.640 -0.000 0.000 0.195 26 D C 1.929 178.183 176.300 -0.077 0.000 0.989 26 D CA 1.234 55.199 54.000 -0.058 0.000 0.827 26 D CB -0.231 40.535 40.800 -0.055 0.000 0.966 26 D HN 0.479 nan 8.370 nan 0.000 0.456 27 I N 0.799 121.308 120.570 -0.102 0.000 2.151 27 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 27 I C 2.589 178.639 176.117 -0.110 0.000 1.080 27 I CA 0.760 61.977 61.300 -0.138 0.000 1.339 27 I CB -0.129 37.747 38.000 -0.206 0.000 1.039 27 I HN 0.036 nan 8.210 nan 0.000 0.409 28 L N 0.707 121.874 121.223 -0.092 0.000 2.012 28 L HA -0.280 4.060 4.340 -0.000 0.000 0.210 28 L C 3.053 179.887 176.870 -0.061 0.000 1.073 28 L CA 2.342 57.135 54.840 -0.078 0.000 0.748 28 L CB -0.765 41.249 42.059 -0.074 0.000 0.891 28 L HN 0.387 nan 8.230 nan 0.000 0.431 29 E N -0.706 119.462 120.200 -0.053 0.000 2.077 29 E HA -0.218 4.131 4.350 -0.000 0.000 0.193 29 E C 2.070 178.648 176.600 -0.037 0.000 0.989 29 E CA 1.679 58.055 56.400 -0.040 0.000 0.800 29 E CB -0.919 28.760 29.700 -0.035 0.000 0.746 29 E HN 0.600 nan 8.360 nan 0.000 0.452 30 S N 0.803 116.474 115.700 -0.047 0.000 2.368 30 S HA -0.178 4.292 4.470 -0.000 0.000 0.225 30 S C 2.545 177.122 174.600 -0.038 0.000 1.030 30 S CA 1.808 59.981 58.200 -0.044 0.000 0.999 30 S CB -0.274 62.892 63.200 -0.058 0.000 0.844 30 S HN 0.814 nan 8.310 nan 0.000 0.459 31 S N 1.774 117.446 115.700 -0.047 0.000 2.368 31 S HA -0.142 4.328 4.470 -0.000 0.000 0.224 31 S C 1.801 176.393 174.600 -0.013 0.000 1.029 31 S CA 0.928 59.108 58.200 -0.034 0.000 0.988 31 S CB -0.559 62.614 63.200 -0.046 0.000 0.838 31 S HN 0.521 nan 8.310 nan 0.000 0.462 32 Q N 0.595 120.385 119.800 -0.016 0.000 2.224 32 Q HA 0.009 4.348 4.340 -0.000 0.000 0.203 32 Q C 2.392 178.395 176.000 0.004 0.000 0.970 32 Q CA 1.179 56.981 55.803 -0.001 0.000 0.865 32 Q CB -0.158 28.575 28.738 -0.009 0.000 0.922 32 Q HN 0.697 nan 8.270 nan 0.000 0.445 33 R N 0.397 120.894 120.500 -0.005 0.000 2.075 33 R HA -0.067 4.273 4.340 -0.000 0.000 0.226 33 R C 1.424 177.725 176.300 0.002 0.000 1.114 33 R CA 1.356 57.455 56.100 -0.002 0.000 0.972 33 R CB 0.217 30.512 30.300 -0.009 0.000 0.869 33 R HN 0.185 nan 8.270 nan 0.000 0.437 34 N N 0.391 119.090 118.700 -0.001 0.000 2.336 34 N HA -0.052 4.688 4.740 -0.000 0.000 0.177 34 N C 1.163 176.680 175.510 0.013 0.000 1.018 34 N CA 0.806 53.858 53.050 0.002 0.000 0.878 34 N CB -0.370 38.114 38.487 -0.005 0.000 0.997 34 N HN 0.195 nan 8.380 nan 0.000 0.433 35 N N 1.321 120.031 118.700 0.018 0.000 2.120 35 N HA -0.051 4.689 4.740 -0.000 0.000 0.188 35 N C -1.031 174.502 175.510 0.039 0.000 1.024 35 N CA 1.079 54.149 53.050 0.032 0.000 0.852 35 N CB -1.428 37.084 38.487 0.041 0.000 1.003 35 N HN 0.236 nan 8.380 nan 0.000 0.424 36 P HA -0.099 nan 4.420 nan 0.000 0.215 36 P C 1.033 178.352 177.300 0.032 0.000 1.157 36 P CA 1.796 64.920 63.100 0.039 0.000 0.874 36 P CB -0.115 31.607 31.700 0.036 0.000 0.790 37 A N -0.612 122.222 122.820 0.024 0.000 2.019 37 A HA -0.181 4.138 4.320 -0.000 0.000 0.219 37 A C 1.868 179.465 177.584 0.022 0.000 1.164 37 A CA 1.674 53.723 52.037 0.020 0.000 0.644 37 A CB -1.190 17.819 19.000 0.015 0.000 0.805 37 A HN 0.157 nan 8.150 nan 0.000 0.449 38 N N -0.797 117.918 118.700 0.026 0.000 2.336 38 N HA 0.153 4.893 4.740 -0.000 0.000 0.189 38 N C 1.078 176.610 175.510 0.036 0.000 1.113 38 N CA 0.902 53.969 53.050 0.028 0.000 0.858 38 N CB 0.265 38.769 38.487 0.029 0.000 0.970 38 N HN 0.586 nan 8.380 nan 0.000 0.471 39 G N 0.872 109.695 108.800 0.039 0.000 2.179 39 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.257 39 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.257 39 G C -0.033 174.902 174.900 0.058 0.000 1.010 39 G CA -0.122 45.006 45.100 0.046 0.000 0.736 39 G HN 0.218 nan 8.290 nan 0.000 0.513 40 I N 1.586 122.192 120.570 0.060 0.000 2.396 40 I HA 0.492 4.662 4.170 -0.000 0.000 0.292 40 I C 1.037 177.206 176.117 0.087 0.000 0.999 40 I CA 0.320 61.663 61.300 0.072 0.000 1.310 40 I CB 0.876 38.914 38.000 0.064 0.000 1.404 40 I HN 0.340 nan 8.210 nan 0.000 0.496 41 T N 1.605 116.222 114.554 0.105 0.000 2.916 41 T HA 0.947 5.297 4.350 -0.000 0.000 0.292 41 T C -0.103 174.678 174.700 0.135 0.000 1.064 41 T CA -0.497 61.689 62.100 0.144 0.000 1.011 41 T CB 2.687 71.653 68.868 0.163 0.000 1.152 41 T HN 1.003 nan 8.240 nan 0.000 0.510 42 G N -0.173 108.731 108.800 0.173 0.000 2.368 42 G HA2 0.457 4.417 3.960 -0.000 0.000 0.269 42 G HA3 0.457 4.417 3.960 -0.000 0.000 0.269 42 G C -2.469 172.441 174.900 0.016 0.000 1.291 42 G CA -0.241 44.855 45.100 -0.006 0.000 0.903 42 G HN 1.328 nan 8.290 nan 0.000 0.483 43 L N -0.700 120.402 121.223 -0.202 0.000 2.513 43 L HA 0.893 5.233 4.340 -0.000 0.000 0.261 43 L C -1.829 174.952 176.870 -0.148 0.000 0.945 43 L CA -0.742 54.024 54.840 -0.123 0.000 0.848 43 L CB 1.938 43.936 42.059 -0.103 0.000 1.334 43 L HN 1.043 nan 8.230 nan 0.000 0.407 44 L N 4.938 126.101 121.223 -0.100 0.000 2.341 44 L HA 0.775 5.115 4.340 -0.000 0.000 0.278 44 L C -1.124 175.746 176.870 -0.000 0.000 1.005 44 L CA -0.080 54.729 54.840 -0.052 0.000 0.818 44 L CB 1.554 43.586 42.059 -0.045 0.000 1.259 44 L HN 0.873 nan 8.230 nan 0.000 0.418 45 C N 4.912 124.254 119.300 0.071 0.000 2.379 45 C HA 0.592 5.051 4.460 -0.000 0.000 0.323 45 C C -1.195 173.927 174.990 0.220 0.000 1.262 45 C CA -0.612 58.472 59.018 0.109 0.000 1.581 45 C CB 0.600 28.418 27.740 0.131 0.000 2.221 45 C HN 0.782 nan 8.230 nan 0.000 0.497 46 Y N 4.316 124.633 120.300 0.028 0.000 2.345 46 Y HA 0.547 5.096 4.550 -0.001 0.000 0.331 46 Y C 0.004 175.832 175.900 -0.121 0.000 0.959 46 Y CA -0.118 57.923 58.100 -0.099 0.000 1.204 46 Y CB 1.388 39.786 38.460 -0.103 0.000 1.135 46 Y HN 0.673 nan 8.280 nan 0.000 0.477 47 S N 6.799 122.129 115.700 -0.616 0.000 2.406 47 S HA 0.278 4.747 4.470 -0.000 0.000 0.224 47 S C -0.856 173.278 174.600 -0.776 0.000 1.426 47 S CA -0.905 56.959 58.200 -0.560 0.000 1.179 47 S CB -0.413 62.620 63.200 -0.278 0.000 1.042 47 S HN 0.680 nan 8.310 nan 0.000 0.479 48 K N 5.448 125.193 120.400 -1.091 0.000 2.513 48 K HA -0.002 4.317 4.320 -0.000 0.000 0.275 48 K C -1.550 174.819 176.600 -0.385 0.000 1.025 48 K CA -0.183 55.628 56.287 -0.793 0.000 1.125 48 K CB 0.372 32.633 32.500 -0.397 0.000 0.843 48 K HN 0.349 nan 8.250 nan 0.000 0.486 49 P HA 0.150 nan 4.420 nan 0.000 0.262 49 P C -0.716 176.435 177.300 -0.249 0.000 1.304 49 P CA -0.149 62.831 63.100 -0.200 0.000 0.859 49 P CB 0.563 32.222 31.700 -0.068 0.000 1.310 50 A N 0.245 122.850 122.820 -0.359 0.000 2.310 50 A HA 0.598 4.917 4.320 -0.000 0.000 0.299 50 A C -0.646 176.768 177.584 -0.284 0.000 1.147 50 A CA -0.400 51.494 52.037 -0.238 0.000 0.818 50 A CB 0.188 19.092 19.000 -0.161 0.000 1.096 50 A HN 0.033 nan 8.150 nan 0.000 0.495 51 F N 0.747 120.763 119.950 0.111 0.000 2.458 51 F HA 0.594 5.120 4.527 -0.001 0.000 0.330 51 F C -0.070 175.698 175.800 -0.054 0.000 1.082 51 F CA -0.653 57.407 58.000 0.100 0.000 0.995 51 F CB 2.005 41.101 39.000 0.160 0.000 1.170 51 F HN 0.449 nan 8.300 nan 0.000 0.478 52 L N 3.445 124.729 121.223 0.102 0.000 2.406 52 L HA 0.485 4.825 4.340 -0.000 0.000 0.272 52 L C -1.228 175.527 176.870 -0.192 0.000 0.980 52 L CA -0.200 54.576 54.840 -0.107 0.000 0.831 52 L CB 1.791 43.822 42.059 -0.047 0.000 1.253 52 L HN 0.702 nan 8.230 nan 0.000 0.406 53 Q N 3.089 122.607 119.800 -0.470 0.000 2.372 53 Q HA 0.702 5.042 4.340 -0.000 0.000 0.273 53 Q C -2.060 173.763 176.000 -0.295 0.000 1.078 53 Q CA -0.739 54.843 55.803 -0.368 0.000 0.806 53 Q CB 2.865 31.385 28.738 -0.364 0.000 1.332 53 Q HN 0.637 nan 8.270 nan 0.000 0.435 54 V N 5.409 125.178 119.914 -0.242 0.000 2.513 54 V HA 0.630 4.750 4.120 -0.000 0.000 0.299 54 V C -1.418 174.594 176.094 -0.138 0.000 1.035 54 V CA -0.498 61.674 62.300 -0.214 0.000 0.889 54 V CB 1.372 32.953 31.823 -0.403 0.000 0.988 54 V HN 0.786 nan 8.190 nan 0.000 0.440 55 L N 6.125 127.340 121.223 -0.012 0.000 2.365 55 L HA 0.710 5.050 4.340 -0.000 0.000 0.273 55 L C -0.441 176.472 176.870 0.072 0.000 1.000 55 L CA -0.523 54.345 54.840 0.047 0.000 0.819 55 L CB 2.160 44.285 42.059 0.110 0.000 1.284 55 L HN 0.624 nan 8.230 nan 0.000 0.418 56 E N 1.197 121.454 120.200 0.094 0.000 2.288 56 E HA 0.839 5.189 4.350 -0.000 0.000 0.268 56 E C -0.364 176.304 176.600 0.112 0.000 0.885 56 E CA -0.781 55.691 56.400 0.120 0.000 0.767 56 E CB 2.907 32.694 29.700 0.145 0.000 1.220 56 E HN 0.769 nan 8.360 nan 0.000 0.427 57 G N 1.247 110.119 108.800 0.120 0.000 2.345 57 G HA2 0.003 3.963 3.960 -0.000 0.000 0.285 57 G HA3 0.003 3.963 3.960 -0.000 0.000 0.285 57 G C -1.396 173.573 174.900 0.116 0.000 1.297 57 G CA -1.030 44.130 45.100 0.101 0.000 0.875 57 G HN 0.506 nan 8.290 nan 0.000 0.506 58 E N -0.717 119.532 120.200 0.082 0.000 2.392 58 E HA 0.299 4.648 4.350 -0.000 0.000 0.264 58 E C 1.626 178.239 176.600 0.022 0.000 1.024 58 E CA 0.263 56.704 56.400 0.068 0.000 0.903 58 E CB 1.037 30.760 29.700 0.040 0.000 0.963 58 E HN 0.704 nan 8.360 nan 0.000 0.432 59 C N 4.144 123.410 119.300 -0.057 0.000 2.376 59 C HA -0.223 4.237 4.460 -0.000 0.000 0.275 59 C C 2.343 177.227 174.990 -0.176 0.000 1.200 59 C CA 1.909 60.734 59.018 -0.323 0.000 1.756 59 C CB -0.893 26.486 27.740 -0.602 0.000 2.050 59 C HN 1.044 nan 8.230 nan 0.000 0.460 60 E N -0.711 119.430 120.200 -0.099 0.000 2.077 60 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 60 E C 2.158 178.753 176.600 -0.009 0.000 0.989 60 E CA 1.614 57.984 56.400 -0.050 0.000 0.800 60 E CB -0.108 29.572 29.700 -0.033 0.000 0.746 60 E HN 0.658 nan 8.360 nan 0.000 0.452 61 Q N -0.087 119.716 119.800 0.004 0.000 2.083 61 Q HA -0.058 4.281 4.340 -0.000 0.000 0.198 61 Q C 2.210 178.240 176.000 0.049 0.000 0.969 61 Q CA 1.057 56.877 55.803 0.028 0.000 0.838 61 Q CB -0.273 28.484 28.738 0.032 0.000 0.900 61 Q HN 0.174 nan 8.270 nan 0.000 0.436 62 V N 1.135 121.079 119.914 0.049 0.000 2.295 62 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 62 V C 1.555 177.710 176.094 0.101 0.000 1.049 62 V CA 2.096 64.441 62.300 0.076 0.000 1.024 62 V CB -0.633 31.241 31.823 0.086 0.000 0.648 62 V HN 0.426 nan 8.190 nan 0.000 0.447 63 N N -0.331 118.422 118.700 0.088 0.000 2.120 63 N HA -0.188 4.551 4.740 -0.000 0.000 0.188 63 N C 2.019 177.708 175.510 0.299 0.000 1.024 63 N CA 1.221 54.401 53.050 0.218 0.000 0.852 63 N CB -0.183 38.397 38.487 0.156 0.000 1.003 63 N HN 0.423 nan 8.380 nan 0.000 0.424 64 E N 0.646 120.935 120.200 0.147 0.000 2.085 64 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 64 E C 1.484 178.140 176.600 0.092 0.000 0.994 64 E CA 1.365 57.828 56.400 0.105 0.000 0.801 64 E CB -0.202 29.526 29.700 0.047 0.000 0.743 64 E HN 0.303 nan 8.360 nan 0.000 0.453 65 T N 0.266 114.868 114.554 0.080 0.000 2.701 65 T HA -0.166 4.184 4.350 -0.000 0.000 0.263 65 T C 1.678 176.392 174.700 0.023 0.000 1.040 65 T CA 1.488 63.618 62.100 0.050 0.000 1.147 65 T CB -0.701 68.203 68.868 0.061 0.000 0.865 65 T HN 0.346 nan 8.240 nan 0.000 0.426 66 Y N 1.556 121.807 120.300 -0.082 0.000 2.097 66 Y HA -0.285 4.265 4.550 -0.000 0.000 0.282 66 Y C 2.659 178.392 175.900 -0.279 0.000 1.152 66 Y CA 1.759 59.718 58.100 -0.236 0.000 1.136 66 Y CB -0.284 37.974 38.460 -0.337 0.000 0.975 66 Y HN 0.371 nan 8.280 nan 0.000 0.498 67 H N -0.380 118.569 119.070 -0.202 0.000 2.462 67 H HA -0.084 4.472 4.556 -0.001 0.000 0.292 67 H C 2.335 177.526 175.328 -0.229 0.000 1.049 67 H CA 1.436 57.324 56.048 -0.266 0.000 1.334 67 H CB -0.177 29.535 29.762 -0.084 0.000 1.404 67 H HN 0.393 nan 8.280 nan 0.000 0.544 68 R N 1.050 121.513 120.500 -0.062 0.000 2.073 68 R HA -0.082 4.258 4.340 -0.000 0.000 0.234 68 R C 2.327 178.551 176.300 -0.127 0.000 1.134 68 R CA 1.067 57.123 56.100 -0.073 0.000 0.952 68 R CB -0.222 30.053 30.300 -0.040 0.000 0.850 68 R HN 0.158 nan 8.270 nan 0.000 0.433 69 I N 1.083 121.542 120.570 -0.186 0.000 2.208 69 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 69 I C 2.402 178.436 176.117 -0.137 0.000 1.097 69 I CA 1.529 62.722 61.300 -0.178 0.000 1.363 69 I CB -0.378 37.502 38.000 -0.200 0.000 1.051 69 I HN 0.232 nan 8.210 nan 0.000 0.413 70 V N -0.957 118.715 119.914 -0.403 0.000 2.568 70 V HA -0.259 3.861 4.120 -0.000 0.000 0.253 70 V C 2.007 178.019 176.094 -0.137 0.000 1.072 70 V CA 1.559 63.643 62.300 -0.360 0.000 1.084 70 V CB -0.834 30.674 31.823 -0.525 0.000 0.676 70 V HN 0.485 nan 8.190 nan 0.000 0.469 71 Q N 0.478 120.219 119.800 -0.099 0.000 2.488 71 Q HA 0.031 4.371 4.340 -0.000 0.000 0.211 71 Q C 0.628 176.627 176.000 -0.001 0.000 0.967 71 Q CA 0.430 56.208 55.803 -0.042 0.000 0.926 71 Q CB -0.267 28.445 28.738 -0.043 0.000 0.992 71 Q HN 0.725 nan 8.270 nan 0.000 0.506 72 D N 1.573 121.991 120.400 0.031 0.000 2.371 72 D HA -0.027 4.613 4.640 -0.000 0.000 0.256 72 D C 0.432 176.796 176.300 0.107 0.000 1.193 72 D CA 0.208 54.225 54.000 0.029 0.000 0.881 72 D CB 0.822 41.574 40.800 -0.079 0.000 1.143 72 D HN 0.126 nan 8.370 nan 0.000 0.473 73 E N 2.571 122.805 120.200 0.057 0.000 2.472 73 E HA -0.127 4.223 4.350 -0.000 0.000 0.200 73 E C 1.238 177.906 176.600 0.113 0.000 1.046 73 E CA 0.437 56.883 56.400 0.078 0.000 0.871 73 E CB 0.321 30.044 29.700 0.040 0.000 0.806 73 E HN 0.366 nan 8.360 nan 0.000 0.533 74 R N 0.196 120.752 120.500 0.094 0.000 2.310 74 R HA 0.052 4.392 4.340 -0.000 0.000 0.202 74 R C 0.626 177.083 176.300 0.261 0.000 0.933 74 R CA 0.367 56.530 56.100 0.105 0.000 1.054 74 R CB 0.032 30.326 30.300 -0.009 0.000 0.985 74 R HN 0.417 nan 8.270 nan 0.000 0.489 75 H N -1.935 117.212 119.070 0.128 0.000 2.990 75 H HA 0.385 4.940 4.556 -0.001 0.000 0.343 75 H C -0.929 174.488 175.328 0.148 0.000 1.270 75 H CA -1.317 54.829 56.048 0.164 0.000 1.118 75 H CB 1.367 31.262 29.762 0.221 0.000 1.861 75 H HN -0.009 nan 8.280 nan 0.000 0.544 76 H N -1.073 118.035 119.070 0.063 0.000 2.943 76 H HA 0.355 4.911 4.556 -0.000 0.000 0.323 76 H C -0.713 174.578 175.328 -0.062 0.000 1.296 76 H CA -0.701 55.317 56.048 -0.049 0.000 1.155 76 H CB 1.363 31.134 29.762 0.015 0.000 1.882 76 H HN 0.785 nan 8.280 nan 0.000 0.553 77 S N 0.955 116.717 115.700 0.103 0.000 3.628 77 S HA -0.124 4.346 4.470 -0.000 0.000 0.373 77 S C -2.419 172.179 174.600 -0.004 0.000 0.968 77 S CA 0.454 58.697 58.200 0.072 0.000 1.215 77 S CB -1.820 61.482 63.200 0.170 0.000 0.912 77 S HN 0.667 nan 8.310 nan 0.000 0.495 78 P HA 0.187 nan 4.420 nan 0.000 0.268 78 P C -0.538 176.820 177.300 0.098 0.000 1.205 78 P CA 0.149 63.255 63.100 0.010 0.000 0.771 78 P CB 0.531 32.163 31.700 -0.113 0.000 0.858 79 Q N 2.807 122.708 119.800 0.168 0.000 2.347 79 Q HA 0.400 4.740 4.340 -0.000 0.000 0.265 79 Q C 0.038 176.131 176.000 0.154 0.000 1.024 79 Q CA -0.677 55.203 55.803 0.128 0.000 0.731 79 Q CB 1.500 30.294 28.738 0.094 0.000 1.245 79 Q HN 0.509 nan 8.270 nan 0.000 0.472 80 I N 3.214 123.837 120.570 0.089 0.000 2.587 80 I HA -0.045 4.125 4.170 -0.000 0.000 0.284 80 I C 1.467 177.601 176.117 0.028 0.000 1.134 80 I CA 0.334 61.642 61.300 0.013 0.000 1.410 80 I CB 0.410 38.350 38.000 -0.101 0.000 1.392 80 I HN 0.587 nan 8.210 nan 0.000 0.545 81 I N 4.157 124.747 120.570 0.032 0.000 2.628 81 I HA 0.097 4.267 4.170 -0.000 0.000 0.255 81 I C 0.900 177.021 176.117 0.006 0.000 1.119 81 I CA 0.731 62.042 61.300 0.020 0.000 1.448 81 I CB 0.207 38.216 38.000 0.016 0.000 1.133 81 I HN 0.643 nan 8.210 nan 0.000 0.438 82 E N -0.292 119.906 120.200 -0.004 0.000 2.363 82 E HA 0.310 4.660 4.350 -0.000 0.000 0.281 82 E C -1.977 174.614 176.600 -0.015 0.000 0.953 82 E CA -0.591 55.805 56.400 -0.007 0.000 0.778 82 E CB 2.669 32.368 29.700 -0.002 0.000 1.220 82 E HN 0.093 nan 8.360 nan 0.000 0.431 83 C N 6.509 125.806 119.300 -0.005 0.000 2.516 83 C HA 0.856 5.315 4.460 -0.000 0.000 0.338 83 C C -1.235 173.767 174.990 0.020 0.000 1.132 83 C CA -0.290 58.746 59.018 0.031 0.000 1.310 83 C CB 0.088 27.854 27.740 0.043 0.000 1.898 83 C HN 0.786 nan 8.230 nan 0.000 0.452 84 M N 5.245 124.779 119.600 -0.111 0.000 2.732 84 M HA 0.635 5.115 4.480 -0.000 0.000 0.272 84 M C -3.137 172.608 176.300 -0.925 0.000 1.203 84 M CA -1.478 53.600 55.300 -0.370 0.000 0.841 84 M CB 1.486 33.968 32.600 -0.197 0.000 1.685 84 M HN 0.215 nan 8.290 nan 0.000 0.492 85 P HA 0.414 nan 4.420 nan 0.000 0.272 85 P C -1.103 175.977 177.300 -0.367 0.000 1.223 85 P CA -0.166 62.401 63.100 -0.889 0.000 0.784 85 P CB 0.333 31.761 31.700 -0.454 0.000 0.923 86 I N -1.454 118.990 120.570 -0.210 0.000 2.892 86 I HA 0.544 4.714 4.170 -0.000 0.000 0.306 86 I C 0.975 177.062 176.117 -0.050 0.000 1.078 86 I CA -1.228 60.014 61.300 -0.098 0.000 1.032 86 I CB 2.369 40.339 38.000 -0.050 0.000 1.229 86 I HN -0.005 nan 8.210 nan 0.000 0.435 87 R N 2.070 122.548 120.500 -0.036 0.000 2.090 87 R HA 0.104 4.444 4.340 -0.000 0.000 0.228 87 R C 0.278 176.569 176.300 -0.014 0.000 1.110 87 R CA 1.056 57.142 56.100 -0.023 0.000 0.973 87 R CB -0.507 29.779 30.300 -0.024 0.000 0.869 87 R HN 0.832 nan 8.270 nan 0.000 0.440 88 R N -0.692 119.799 120.500 -0.014 0.000 2.712 88 R HA 0.413 4.752 4.340 -0.000 0.000 0.272 88 R C -1.032 175.264 176.300 -0.007 0.000 1.032 88 R CA -0.855 55.238 56.100 -0.012 0.000 0.874 88 R CB 1.418 31.702 30.300 -0.026 0.000 1.256 88 R HN -0.217 nan 8.270 nan 0.000 0.468 89 R N 0.711 121.209 120.500 -0.003 0.000 2.615 89 R HA 0.213 4.552 4.340 -0.000 0.000 0.270 89 R C -0.108 176.156 176.300 -0.060 0.000 1.081 89 R CA -0.191 55.917 56.100 0.012 0.000 1.154 89 R CB 0.506 30.823 30.300 0.029 0.000 1.063 89 R HN 0.731 nan 8.270 nan 0.000 0.519 90 N N -0.378 118.266 118.700 -0.092 0.000 2.257 90 N HA 0.104 4.844 4.740 -0.000 0.000 0.200 90 N C -0.325 174.798 175.510 -0.645 0.000 1.163 90 N CA 0.095 52.909 53.050 -0.393 0.000 0.891 90 N CB 0.577 38.725 38.487 -0.564 0.000 1.067 90 N HN 0.370 nan 8.380 nan 0.000 0.497 91 F N 1.386 121.278 119.950 -0.096 0.000 2.772 91 F HA 0.227 4.754 4.527 -0.000 0.000 0.302 91 F C 1.579 177.299 175.800 -0.133 0.000 1.136 91 F CA -0.390 57.531 58.000 -0.132 0.000 1.322 91 F CB 0.349 39.361 39.000 0.021 0.000 0.967 91 F HN 0.027 nan 8.300 nan 0.000 0.513 92 E N 0.710 120.878 120.200 -0.053 0.000 2.409 92 E HA -0.126 4.224 4.350 -0.000 0.000 0.198 92 E C 1.716 178.281 176.600 -0.059 0.000 1.024 92 E CA 1.407 57.792 56.400 -0.025 0.000 0.861 92 E CB -0.676 28.999 29.700 -0.041 0.000 0.788 92 E HN 0.436 nan 8.360 nan 0.000 0.521 93 V N -3.493 116.296 119.914 -0.208 0.000 3.306 93 V HA 0.138 4.257 4.120 -0.000 0.000 0.264 93 V C 0.283 176.371 176.094 -0.011 0.000 1.149 93 V CA -0.120 62.053 62.300 -0.212 0.000 1.143 93 V CB -0.753 30.827 31.823 -0.404 0.000 0.767 93 V HN 0.106 nan 8.190 nan 0.000 0.476 94 W N 1.328 122.673 121.300 0.076 0.000 2.538 94 W HA 0.591 5.251 4.660 -0.000 0.000 0.322 94 W C 1.422 177.977 176.519 0.059 0.000 1.028 94 W CA -0.762 56.624 57.345 0.068 0.000 1.228 94 W CB 1.300 30.810 29.460 0.083 0.000 1.356 94 W HN 0.208 nan 8.180 nan 0.000 0.452 95 S N 2.021 117.873 115.700 0.254 0.000 2.359 95 S HA -0.095 4.375 4.470 -0.000 0.000 0.224 95 S C 0.675 175.354 174.600 0.132 0.000 1.035 95 S CA 1.262 59.552 58.200 0.150 0.000 1.018 95 S CB 0.118 63.376 63.200 0.097 0.000 0.876 95 S HN 0.425 nan 8.310 nan 0.000 0.448 96 M N 0.148 119.817 119.600 0.115 0.000 2.490 96 M HA 0.484 4.964 4.480 -0.000 0.000 0.286 96 M C -2.304 173.957 176.300 -0.065 0.000 1.185 96 M CA -0.424 54.905 55.300 0.048 0.000 0.912 96 M CB 2.032 34.629 32.600 -0.004 0.000 1.744 96 M HN 0.137 nan 8.290 nan 0.000 0.494 97 Q N 1.627 121.326 119.800 -0.168 0.000 2.433 97 Q HA 0.943 5.283 4.340 -0.000 0.000 0.279 97 Q C -1.501 174.346 176.000 -0.255 0.000 1.105 97 Q CA -0.763 54.813 55.803 -0.379 0.000 0.815 97 Q CB 2.413 30.604 28.738 -0.913 0.000 1.403 97 Q HN 0.883 nan 8.270 nan 0.000 0.435 98 A N 2.060 124.736 122.820 -0.241 0.000 2.343 98 A HA 0.776 5.096 4.320 -0.000 0.000 0.308 98 A C -0.861 176.606 177.584 -0.196 0.000 1.092 98 A CA -0.546 51.398 52.037 -0.156 0.000 0.751 98 A CB 0.747 19.697 19.000 -0.083 0.000 1.203 98 A HN 0.610 nan 8.150 nan 0.000 0.452 99 I N 2.405 122.861 120.570 -0.190 0.000 2.436 99 I HA 0.377 4.547 4.170 -0.000 0.000 0.289 99 I C 0.177 176.239 176.117 -0.091 0.000 1.010 99 I CA -0.528 60.597 61.300 -0.293 0.000 1.098 99 I CB 2.520 40.195 38.000 -0.543 0.000 1.266 99 I HN 0.729 nan 8.210 nan 0.000 0.434 100 T N 3.335 117.868 114.554 -0.034 0.000 2.767 100 T HA 0.649 4.999 4.350 -0.000 0.000 0.288 100 T C -0.431 174.298 174.700 0.048 0.000 0.963 100 T CA -0.678 61.463 62.100 0.068 0.000 1.019 100 T CB 1.403 70.345 68.868 0.123 0.000 0.923 100 T HN 0.214 nan 8.240 nan 0.000 0.468 101 V N 5.518 125.446 119.914 0.025 0.000 2.444 101 V HA 0.589 4.709 4.120 -0.000 0.000 0.294 101 V C 0.058 176.138 176.094 -0.022 0.000 1.022 101 V CA -0.811 61.517 62.300 0.046 0.000 0.850 101 V CB 0.778 32.660 31.823 0.098 0.000 0.992 101 V HN 1.141 nan 8.190 nan 0.000 0.426 102 N N 1.714 120.417 118.700 0.006 0.000 3.633 102 N HA 0.330 5.069 4.740 -0.000 0.000 0.344 102 N C 0.485 175.997 175.510 0.004 0.000 1.627 102 N CA -0.040 52.994 53.050 -0.026 0.000 0.754 102 N CB 1.189 39.653 38.487 -0.039 0.000 2.450 102 N HN 0.318 nan 8.380 nan 0.000 0.592 103 D N -0.933 119.465 120.400 -0.004 0.000 2.349 103 D HA 0.341 4.981 4.640 -0.000 0.000 0.224 103 D C 1.583 177.895 176.300 0.020 0.000 1.029 103 D CA 1.071 55.076 54.000 0.009 0.000 0.879 103 D CB -0.438 nan 40.800 nan 0.000 0.906 103 D HN 0.499 nan 8.370 nan 0.000 0.528 104 L N -0.548 120.690 121.223 0.025 0.000 2.693 104 L HA 0.559 4.898 4.340 -0.000 0.000 0.235 104 L C 1.609 178.506 176.870 0.045 0.000 1.127 104 L CA 0.161 55.020 54.840 0.031 0.000 0.914 104 L CB -0.673 41.403 42.059 0.029 0.000 1.193 104 L HN 0.211 nan 8.230 nan 0.000 0.502 105 S N -0.021 115.714 115.700 0.059 0.000 2.600 105 S HA 0.403 4.872 4.470 -0.000 0.000 0.265 105 S C 0.822 175.460 174.600 0.064 0.000 1.325 105 S CA -0.068 58.182 58.200 0.083 0.000 1.002 105 S CB 0.579 63.850 63.200 0.119 0.000 0.921 105 S HN 0.593 nan 8.310 nan 0.000 0.554 106 T N 2.453 117.042 114.554 0.058 0.000 2.900 106 T HA 0.272 4.622 4.350 -0.000 0.000 0.307 106 T C 1.976 176.703 174.700 0.045 0.000 1.065 106 T CA 0.341 62.461 62.100 0.033 0.000 1.105 106 T CB 0.379 69.247 68.868 0.001 0.000 0.979 106 T HN 0.779 nan 8.240 nan 0.000 0.544 107 E N 1.516 121.736 120.200 0.033 0.000 2.136 107 E HA -0.298 4.052 4.350 -0.000 0.000 0.202 107 E C 2.015 178.642 176.600 0.045 0.000 1.019 107 E CA 2.246 58.668 56.400 0.036 0.000 0.819 107 E CB -0.973 nan 29.700 nan 0.000 0.739 107 E HN 0.830 nan 8.360 nan 0.000 0.458 108 Q N -0.468 119.355 119.800 0.038 0.000 2.050 108 Q HA -0.116 4.223 4.340 -0.000 0.000 0.202 108 Q C 2.474 178.523 176.000 0.083 0.000 0.980 108 Q CA 1.823 57.654 55.803 0.046 0.000 0.840 108 Q CB -0.207 28.544 28.738 0.023 0.000 0.898 108 Q HN 0.512 nan 8.270 nan 0.000 0.424 109 V N 1.210 121.183 119.914 0.099 0.000 2.295 109 V HA -0.263 3.856 4.120 -0.000 0.000 0.246 109 V C 2.162 178.365 176.094 0.181 0.000 1.049 109 V CA 1.985 64.383 62.300 0.162 0.000 1.024 109 V CB -0.449 31.494 31.823 0.200 0.000 0.648 109 V HN 0.332 nan 8.190 nan 0.000 0.447 110 K N -0.284 120.195 120.400 0.132 0.000 2.097 110 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 110 K C 2.185 178.855 176.600 0.117 0.000 1.049 110 K CA 1.855 58.213 56.287 0.118 0.000 0.933 110 K CB -0.427 32.122 32.500 0.081 0.000 0.717 110 K HN 0.455 nan 8.250 nan 0.000 0.442 111 T N 2.002 116.617 114.554 0.101 0.000 2.821 111 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 111 T C 1.672 176.444 174.700 0.119 0.000 1.046 111 T CA 0.640 62.789 62.100 0.082 0.000 1.139 111 T CB -0.033 68.870 68.868 0.057 0.000 0.871 111 T HN 0.152 nan 8.240 nan 0.000 0.454 112 L N 1.141 122.475 121.223 0.184 0.000 2.056 112 L HA -0.080 4.259 4.340 -0.000 0.000 0.207 112 L C 2.478 179.623 176.870 0.458 0.000 1.078 112 L CA 1.373 56.394 54.840 0.301 0.000 0.749 112 L CB -0.460 41.777 42.059 0.297 0.000 0.901 112 L HN 0.164 nan 8.230 nan 0.000 0.433 113 V N -0.019 120.135 119.914 0.401 0.000 2.332 113 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 113 V C 2.446 178.627 176.094 0.144 0.000 1.055 113 V CA 1.552 64.003 62.300 0.251 0.000 1.038 113 V CB -0.476 31.424 31.823 0.129 0.000 0.651 113 V HN 0.355 nan 8.190 nan 0.000 0.450 114 L N 0.288 121.579 121.223 0.114 0.000 2.093 114 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 114 L C 2.441 179.315 176.870 0.006 0.000 1.085 114 L CA 2.076 56.941 54.840 0.043 0.000 0.755 114 L CB -0.785 41.290 42.059 0.026 0.000 0.904 114 L HN 0.299 nan 8.230 nan 0.000 0.435 115 K N -1.743 118.656 120.400 -0.001 0.000 2.160 115 K HA -0.234 4.086 4.320 -0.000 0.000 0.206 115 K C 1.542 177.960 176.600 -0.303 0.000 1.047 115 K CA 1.962 58.145 56.287 -0.173 0.000 0.930 115 K CB -0.210 32.139 32.500 -0.252 0.000 0.720 115 K HN 0.430 nan 8.250 nan 0.000 0.450 116 Y N -0.486 119.846 120.300 0.054 0.000 2.458 116 Y HA 0.137 4.687 4.550 -0.001 0.000 0.254 116 Y C 0.733 176.619 175.900 -0.024 0.000 1.120 116 Y CA -0.059 58.061 58.100 0.034 0.000 1.282 116 Y CB 0.979 39.489 38.460 0.082 0.000 1.109 116 Y HN 0.092 nan 8.280 nan 0.000 0.526 117 S N -2.182 113.562 115.700 0.074 0.000 2.776 117 S HA 0.538 5.008 4.470 -0.000 0.000 0.292 117 S C 0.903 175.486 174.600 -0.028 0.000 1.187 117 S CA -0.303 57.909 58.200 0.021 0.000 0.834 117 S CB 0.962 64.163 63.200 0.001 0.000 1.199 117 S HN 0.055 nan 8.310 nan 0.000 0.514 118 G N -0.845 107.932 108.800 -0.038 0.000 2.813 118 G HA2 0.413 4.373 3.960 -0.000 0.000 0.209 118 G HA3 0.413 4.373 3.960 -0.000 0.000 0.209 118 G C -0.291 174.315 174.900 -0.490 0.000 1.150 118 G CA 0.230 45.202 45.100 -0.214 0.000 0.785 118 G HN 0.413 nan 8.290 nan 0.000 0.535 119 F N -2.707 117.227 119.950 -0.027 0.000 2.726 119 F HA 0.440 4.967 4.527 -0.000 0.000 0.324 119 F C 1.179 176.965 175.800 -0.024 0.000 1.140 119 F CA -0.788 57.197 58.000 -0.026 0.000 0.964 119 F CB 1.497 40.478 39.000 -0.032 0.000 1.399 119 F HN -0.249 nan 8.300 nan 0.000 0.491 120 T N -0.755 113.933 114.554 0.223 0.000 3.107 120 T HA 0.063 4.413 4.350 -0.000 0.000 0.249 120 T C 0.300 175.047 174.700 0.077 0.000 1.096 120 T CA 0.753 62.923 62.100 0.117 0.000 1.012 120 T CB -0.535 68.391 68.868 0.097 0.000 0.977 120 T HN 0.610 nan 8.240 nan 0.000 0.527 121 T N 0.615 115.209 114.554 0.066 0.000 2.859 121 T HA 0.604 4.954 4.350 -0.000 0.000 0.281 121 T C -0.336 174.337 174.700 -0.046 0.000 1.005 121 T CA -0.940 61.151 62.100 -0.015 0.000 1.025 121 T CB 1.333 70.160 68.868 -0.067 0.000 0.977 121 T HN 0.077 nan 8.240 nan 0.000 0.458 122 L N 3.569 124.727 121.223 -0.109 0.000 2.418 122 L HA 0.410 4.750 4.340 -0.000 0.000 0.274 122 L C 0.128 176.904 176.870 -0.156 0.000 1.135 122 L CA 0.244 54.971 54.840 -0.187 0.000 0.870 122 L CB -0.088 41.816 42.059 -0.259 0.000 1.154 122 L HN 0.717 nan 8.230 nan 0.000 0.462 123 R N 5.922 126.347 120.500 -0.126 0.000 2.415 123 R HA 0.296 4.635 4.340 -0.000 0.000 0.292 123 R C -1.944 174.307 176.300 -0.082 0.000 1.295 123 R CA -1.437 54.611 56.100 -0.087 0.000 1.137 123 R CB 0.796 31.074 30.300 -0.037 0.000 1.135 123 R HN 0.464 nan 8.270 nan 0.000 0.560 124 P HA -0.166 nan 4.420 nan 0.000 0.216 124 P C 0.624 177.904 177.300 -0.033 0.000 1.150 124 P CA 1.264 64.321 63.100 -0.072 0.000 0.837 124 P CB 0.303 31.968 31.700 -0.059 0.000 0.786 125 S N -0.972 114.716 115.700 -0.020 0.000 2.571 125 S HA -0.014 4.456 4.470 -0.000 0.000 0.245 125 S C 1.710 176.313 174.600 0.005 0.000 0.976 125 S CA 1.091 59.290 58.200 -0.001 0.000 0.954 125 S CB -0.700 62.501 63.200 0.002 0.000 0.756 125 S HN 0.212 nan 8.310 nan 0.000 0.535 126 A N 0.117 122.938 122.820 0.000 0.000 2.259 126 A HA 0.530 4.850 4.320 -0.000 0.000 0.213 126 A C 0.613 178.204 177.584 0.011 0.000 1.209 126 A CA -0.200 51.845 52.037 0.014 0.000 0.910 126 A CB 0.087 19.104 19.000 0.028 0.000 0.946 126 A HN 0.448 nan 8.150 nan 0.000 0.497 127 M N 1.612 121.211 119.600 -0.001 0.000 2.363 127 M HA 0.357 4.837 4.480 -0.000 0.000 0.343 127 M C -0.602 175.706 176.300 0.012 0.000 1.165 127 M CA -0.943 54.361 55.300 0.006 0.000 1.046 127 M CB 1.433 34.022 32.600 -0.019 0.000 1.648 127 M HN 0.379 nan 8.290 nan 0.000 0.452 128 D N 2.103 122.518 120.400 0.026 0.000 2.411 128 D HA 0.253 4.893 4.640 -0.000 0.000 0.251 128 D C -2.200 174.115 176.300 0.024 0.000 1.201 128 D CA -1.708 52.307 54.000 0.025 0.000 0.996 128 D CB 0.027 40.845 40.800 0.031 0.000 1.101 128 D HN 0.185 nan 8.370 nan 0.000 0.504 129 P HA -0.169 nan 4.420 nan 0.000 0.216 129 P C 1.176 178.493 177.300 0.029 0.000 1.150 129 P CA 1.276 64.388 63.100 0.020 0.000 0.837 129 P CB 0.104 31.814 31.700 0.016 0.000 0.786 130 E N -0.281 119.942 120.200 0.038 0.000 2.106 130 E HA -0.213 4.136 4.350 -0.000 0.000 0.192 130 E C 1.981 178.620 176.600 0.064 0.000 0.984 130 E CA 1.093 57.524 56.400 0.052 0.000 0.806 130 E CB -0.105 29.631 29.700 0.059 0.000 0.750 130 E HN 0.328 nan 8.360 nan 0.000 0.458 131 Q N -0.257 119.589 119.800 0.077 0.000 2.050 131 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 131 Q C 2.514 178.487 176.000 -0.046 0.000 0.980 131 Q CA 1.682 57.540 55.803 0.091 0.000 0.840 131 Q CB -0.184 28.641 28.738 0.145 0.000 0.898 131 Q HN 0.370 nan 8.270 nan 0.000 0.424 132 C N 0.385 119.679 119.300 -0.009 0.000 2.393 132 C HA -0.176 4.283 4.460 -0.000 0.000 0.276 132 C C 2.620 177.633 174.990 0.038 0.000 1.215 132 C CA 0.734 59.754 59.018 0.003 0.000 1.743 132 C CB -1.032 26.708 27.740 -0.001 0.000 2.044 132 C HN 0.519 nan 8.230 nan 0.000 0.464 133 L N 1.593 122.839 121.223 0.038 0.000 2.017 133 L HA -0.072 4.267 4.340 -0.000 0.000 0.208 133 L C 2.132 179.041 176.870 0.064 0.000 1.073 133 L CA 1.934 56.827 54.840 0.089 0.000 0.745 133 L CB -0.901 41.211 42.059 0.088 0.000 0.894 133 L HN 0.334 nan 8.230 nan 0.000 0.432 134 N N -1.023 117.658 118.700 -0.032 0.000 2.270 134 N HA -0.189 4.551 4.740 -0.000 0.000 0.181 134 N C 1.854 177.182 175.510 -0.303 0.000 1.016 134 N CA 1.447 54.442 53.050 -0.091 0.000 0.870 134 N CB -0.257 38.246 38.487 0.025 0.000 0.979 134 N HN 0.465 nan 8.380 nan 0.000 0.431 135 F N 2.001 121.535 119.950 -0.694 0.000 2.075 135 F HA -0.083 4.444 4.527 -0.000 0.000 0.297 135 F C 2.159 177.867 175.800 -0.153 0.000 1.113 135 F CA 1.051 58.678 58.000 -0.623 0.000 1.218 135 F CB -0.325 38.365 39.000 -0.516 0.000 0.984 135 F HN -0.113 nan 8.300 nan 0.000 0.472 136 L N 0.135 121.310 121.223 -0.079 0.000 2.012 136 L HA -0.275 4.064 4.340 -0.000 0.000 0.210 136 L C 2.498 179.445 176.870 0.128 0.000 1.073 136 L CA 1.459 56.301 54.840 0.004 0.000 0.748 136 L CB -0.893 41.253 42.059 0.145 0.000 0.891 136 L HN 0.269 nan 8.230 nan 0.000 0.431 137 L N -0.585 120.718 121.223 0.133 0.000 2.012 137 L HA -0.250 4.089 4.340 -0.000 0.000 0.210 137 L C 2.281 179.135 176.870 -0.027 0.000 1.073 137 L CA 1.275 56.122 54.840 0.012 0.000 0.748 137 L CB -0.665 41.356 42.059 -0.063 0.000 0.891 137 L HN 0.269 nan 8.230 nan 0.000 0.431 138 D N -0.096 120.264 120.400 -0.067 0.000 2.117 138 D HA -0.175 4.464 4.640 -0.000 0.000 0.198 138 D C 2.146 178.409 176.300 -0.061 0.000 0.982 138 D CA 1.183 55.163 54.000 -0.034 0.000 0.828 138 D CB -0.087 40.743 40.800 0.050 0.000 0.967 138 D HN 0.302 nan 8.370 nan 0.000 0.464 139 I N 0.516 120.947 120.570 -0.231 0.000 2.315 139 I HA -0.220 3.949 4.170 -0.000 0.000 0.248 139 I C 2.065 178.232 176.117 0.084 0.000 1.117 139 I CA 0.860 62.062 61.300 -0.163 0.000 1.404 139 I CB 0.082 37.780 38.000 -0.505 0.000 1.071 139 I HN -0.094 nan 8.210 nan 0.000 0.419 140 A N 0.438 123.341 122.820 0.138 0.000 1.940 140 A HA -0.292 4.028 4.320 -0.000 0.000 0.219 140 A C 2.341 180.135 177.584 0.350 0.000 1.176 140 A CA 2.025 54.300 52.037 0.396 0.000 0.631 140 A CB -0.560 18.751 19.000 0.518 0.000 0.814 140 A HN 0.446 nan 8.150 nan 0.000 0.446 141 K N -0.106 120.393 120.400 0.166 0.000 2.097 141 K HA -0.102 4.217 4.320 -0.000 0.000 0.205 141 K C 1.782 178.455 176.600 0.122 0.000 1.050 141 K CA 1.587 57.936 56.287 0.103 0.000 0.938 141 K CB -0.349 32.172 32.500 0.035 0.000 0.718 141 K HN 0.685 nan 8.250 nan 0.000 0.442 142 I N -2.112 118.541 120.570 0.139 0.000 2.584 142 I HA 0.024 4.193 4.170 -0.000 0.000 0.255 142 I C 0.562 176.718 176.117 0.065 0.000 1.145 142 I CA 0.095 61.446 61.300 0.085 0.000 1.462 142 I CB -0.184 37.846 38.000 0.049 0.000 1.102 142 I HN -0.134 nan 8.210 nan 0.000 0.433 143 Y N 0.000 120.340 120.300 0.067 0.000 2.660 143 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 143 Y CA 0.000 58.135 58.100 0.057 0.000 1.940 143 Y CB 0.000 38.472 38.460 0.019 0.000 1.050 143 Y HN 0.000 nan 8.280 nan 0.000 0.758