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 3db0_1_B DATA FIRST_RESID 4 DATA SEQUENCE ELEDKILAIL EQHQVGVLTS VQGDFPHARY XTFLHDGLTL YTPSGKELPK DATA SEQUENCE TEEVRRNPHV CVLIGYDSPG SAFLEINGLA SLEEDESIKE RIWENISKDW DATA SEQUENCE FQGEDSPSFV VIKIVPEQIR ILNS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.595 176.600 -0.008 0.000 1.382 4 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 4 E CB 0.000 29.697 29.700 -0.004 0.000 0.812 5 L N 1.865 123.081 121.223 -0.011 0.000 2.046 5 L HA 0.102 4.435 4.340 -0.013 0.000 0.208 5 L C 2.214 179.074 176.870 -0.016 0.000 1.077 5 L CA 2.678 57.507 54.840 -0.018 0.000 0.747 5 L CB -0.564 41.482 42.059 -0.021 0.000 0.896 5 L HN 0.274 nan 8.230 nan 0.000 0.432 6 E N -0.116 120.078 120.200 -0.010 0.000 2.077 6 E HA -0.213 4.129 4.350 -0.013 0.000 0.193 6 E C 1.956 178.554 176.600 -0.003 0.000 0.989 6 E CA 1.384 57.781 56.400 -0.006 0.000 0.800 6 E CB -0.561 29.141 29.700 0.003 0.000 0.746 6 E HN 0.541 nan 8.360 nan 0.000 0.452 7 D N 0.573 120.973 120.400 0.000 0.000 2.149 7 D HA -0.144 4.489 4.640 -0.013 0.000 0.198 7 D C 2.087 178.387 176.300 0.001 0.000 0.990 7 D CA 2.351 56.354 54.000 0.005 0.000 0.839 7 D CB -0.168 40.636 40.800 0.006 0.000 0.948 7 D HN 0.327 nan 8.370 nan 0.000 0.460 8 K N 0.626 121.022 120.400 -0.006 0.000 2.103 8 K HA -0.002 4.310 4.320 -0.013 0.000 0.204 8 K C 2.208 178.799 176.600 -0.015 0.000 1.052 8 K CA 0.755 57.036 56.287 -0.009 0.000 0.945 8 K CB -0.917 31.573 32.500 -0.016 0.000 0.722 8 K HN 0.186 nan 8.250 nan 0.000 0.443 9 I N 0.547 121.102 120.570 -0.025 0.000 2.179 9 I HA -0.228 3.934 4.170 -0.013 0.000 0.242 9 I C 2.510 178.599 176.117 -0.047 0.000 1.088 9 I CA 1.180 62.456 61.300 -0.039 0.000 1.357 9 I CB -0.159 37.817 38.000 -0.041 0.000 1.051 9 I HN 0.193 nan 8.210 nan 0.000 0.409 10 L N 0.376 121.580 121.223 -0.033 0.000 2.083 10 L HA -0.194 4.138 4.340 -0.013 0.000 0.209 10 L C 2.817 179.665 176.870 -0.037 0.000 1.083 10 L CA 1.216 56.031 54.840 -0.043 0.000 0.752 10 L CB -0.686 41.383 42.059 0.017 0.000 0.899 10 L HN 0.248 nan 8.230 nan 0.000 0.433 11 A N 0.304 123.122 122.820 -0.002 0.000 1.902 11 A HA -0.182 4.131 4.320 -0.013 0.000 0.217 11 A C 2.207 179.817 177.584 0.043 0.000 1.181 11 A CA 1.551 53.599 52.037 0.020 0.000 0.623 11 A CB -0.616 18.398 19.000 0.023 0.000 0.818 11 A HN 0.364 nan 8.150 nan 0.000 0.443 12 I N -0.436 120.162 120.570 0.046 0.000 2.252 12 I HA -0.220 3.942 4.170 -0.013 0.000 0.245 12 I C 2.263 178.473 176.117 0.155 0.000 1.102 12 I CA 0.950 62.327 61.300 0.128 0.000 1.385 12 I CB -0.283 37.742 38.000 0.041 0.000 1.064 12 I HN 0.278 nan 8.210 nan 0.000 0.414 13 L N 0.286 121.483 121.223 -0.043 0.000 2.141 13 L HA -0.176 4.156 4.340 -0.013 0.000 0.209 13 L C 2.334 179.103 176.870 -0.168 0.000 1.094 13 L CA 1.337 56.055 54.840 -0.203 0.000 0.763 13 L CB -0.527 41.184 42.059 -0.581 0.000 0.908 13 L HN 0.271 nan 8.230 nan 0.000 0.437 14 E N -0.182 119.973 120.200 -0.076 0.000 2.208 14 E HA -0.199 4.144 4.350 -0.013 0.000 0.193 14 E C 1.810 178.439 176.600 0.049 0.000 0.988 14 E CA 0.744 57.187 56.400 0.072 0.000 0.828 14 E CB 0.050 29.802 29.700 0.088 0.000 0.763 14 E HN 0.573 nan 8.360 nan 0.000 0.478 15 Q N -0.506 119.295 119.800 0.000 0.000 2.319 15 Q HA 0.092 4.424 4.340 -0.013 0.000 0.202 15 Q C -0.459 175.275 176.000 -0.443 0.000 0.896 15 Q CA 0.276 55.970 55.803 -0.183 0.000 0.942 15 Q CB 0.531 29.140 28.738 -0.216 0.000 1.083 15 Q HN 0.262 nan 8.270 nan 0.000 0.510 16 H N -0.951 118.152 119.070 0.055 0.000 2.759 16 H HA 0.270 4.820 4.556 -0.011 0.000 0.354 16 H C -0.404 174.999 175.328 0.125 0.000 1.074 16 H CA -0.469 55.628 56.048 0.082 0.000 1.226 16 H CB 1.329 31.136 29.762 0.075 0.000 1.648 16 H HN -0.063 nan 8.280 nan 0.000 0.529 17 Q N 1.389 121.338 119.800 0.249 0.000 2.189 17 Q HA 0.245 4.577 4.340 -0.013 0.000 0.223 17 Q C -0.509 175.685 176.000 0.323 0.000 0.828 17 Q CA 0.079 56.042 55.803 0.267 0.000 0.967 17 Q CB 1.603 30.453 28.738 0.188 0.000 1.139 17 Q HN 0.290 nan 8.270 nan 0.000 0.497 18 V N 0.356 120.462 119.914 0.321 0.000 2.459 18 V HA 0.773 4.885 4.120 -0.013 0.000 0.295 18 V C 0.251 176.592 176.094 0.410 0.000 1.029 18 V CA -0.541 61.974 62.300 0.359 0.000 0.874 18 V CB 1.536 33.514 31.823 0.257 0.000 0.985 18 V HN 0.240 nan 8.190 nan 0.000 0.438 19 G N 2.550 111.678 108.800 0.546 0.000 2.788 19 G HA2 0.642 4.594 3.960 -0.013 0.000 0.293 19 G HA3 0.642 4.594 3.960 -0.013 0.000 0.293 19 G C -1.697 173.425 174.900 0.369 0.000 1.392 19 G CA -0.585 44.720 45.100 0.342 0.000 0.810 19 G HN 0.493 nan 8.290 nan 0.000 0.508 20 V N 0.660 120.620 119.914 0.077 0.000 2.370 20 V HA 0.478 4.591 4.120 -0.013 0.000 0.283 20 V C -0.417 175.709 176.094 0.054 0.000 1.023 20 V CA -0.593 61.651 62.300 -0.094 0.000 0.857 20 V CB 1.122 32.755 31.823 -0.317 0.000 0.985 20 V HN 0.633 nan 8.190 nan 0.000 0.443 21 L N 5.361 126.682 121.223 0.163 0.000 2.275 21 L HA 0.644 4.977 4.340 -0.013 0.000 0.288 21 L C 0.224 177.141 176.870 0.079 0.000 1.046 21 L CA 0.741 55.696 54.840 0.191 0.000 0.805 21 L CB 1.676 43.895 42.059 0.267 0.000 1.193 21 L HN 0.702 nan 8.230 nan 0.000 0.426 22 T N 3.815 118.406 114.554 0.061 0.000 2.770 22 T HA 0.608 4.951 4.350 -0.013 0.000 0.283 22 T C -0.300 174.449 174.700 0.082 0.000 0.988 22 T CA -0.531 61.602 62.100 0.055 0.000 0.957 22 T CB 1.056 69.936 68.868 0.021 0.000 0.930 22 T HN 0.771 nan 8.240 nan 0.000 0.443 23 S N 1.884 117.651 115.700 0.112 0.000 2.715 23 S HA 0.887 5.349 4.470 -0.013 0.000 0.307 23 S C -0.682 174.017 174.600 0.165 0.000 1.119 23 S CA -0.848 57.426 58.200 0.123 0.000 0.937 23 S CB 1.405 64.667 63.200 0.103 0.000 1.150 23 S HN 0.406 nan 8.310 nan 0.000 0.521 24 V N 1.414 121.427 119.914 0.166 0.000 2.588 24 V HA 0.544 4.656 4.120 -0.013 0.000 0.304 24 V C -0.762 175.463 176.094 0.218 0.000 1.042 24 V CA -0.500 61.910 62.300 0.184 0.000 0.877 24 V CB 1.617 33.518 31.823 0.130 0.000 0.996 24 V HN 0.950 nan 8.190 nan 0.000 0.425 25 Q N 3.147 123.129 119.800 0.304 0.000 2.607 25 Q HA 0.496 4.829 4.340 -0.013 0.000 0.247 25 Q C 0.627 176.799 176.000 0.286 0.000 1.033 25 Q CA 0.609 56.581 55.803 0.282 0.000 0.769 25 Q CB 1.061 30.034 28.738 0.392 0.000 1.169 25 Q HN 1.177 nan 8.270 nan 0.000 0.508 26 G N 4.243 113.157 108.800 0.189 0.000 2.557 26 G HA2 -0.321 3.631 3.960 -0.013 0.000 0.292 26 G HA3 -0.321 3.631 3.960 -0.013 0.000 0.292 26 G C 0.223 175.189 174.900 0.111 0.000 1.162 26 G CA 0.407 45.604 45.100 0.161 0.000 0.964 26 G HN 0.667 nan 8.290 nan 0.000 0.541 27 D N 0.963 121.403 120.400 0.066 0.000 2.340 27 D HA 0.319 4.951 4.640 -0.013 0.000 0.217 27 D C 0.135 176.232 176.300 -0.339 0.000 1.081 27 D CA 0.315 54.209 54.000 -0.175 0.000 0.842 27 D CB 0.126 40.724 40.800 -0.336 0.000 0.934 27 D HN 0.157 nan 8.370 nan 0.000 0.511 28 F N 2.147 122.083 119.950 -0.023 0.000 2.436 28 F HA 0.338 4.858 4.527 -0.012 0.000 0.340 28 F C -1.925 173.786 175.800 -0.148 0.000 1.113 28 F CA -2.537 55.399 58.000 -0.107 0.000 1.022 28 F CB 1.638 40.540 39.000 -0.162 0.000 1.128 28 F HN -0.265 nan 8.300 nan 0.000 0.466 29 P HA 0.173 nan 4.420 nan 0.000 0.282 29 P C -1.148 176.036 177.300 -0.193 0.000 1.249 29 P CA -0.181 62.898 63.100 -0.035 0.000 0.806 29 P CB 1.063 32.746 31.700 -0.029 0.000 0.984 30 H N 0.562 119.673 119.070 0.068 0.000 2.658 30 H HA 0.536 5.084 4.556 -0.013 0.000 0.337 30 H C -0.507 174.833 175.328 0.021 0.000 1.009 30 H CA -0.580 55.495 56.048 0.046 0.000 1.231 30 H CB 2.161 31.947 29.762 0.040 0.000 1.508 30 H HN 0.491 nan 8.280 nan 0.000 0.517 31 A N 4.268 127.140 122.820 0.087 0.000 2.330 31 A HA 0.748 5.061 4.320 -0.013 0.000 0.327 31 A C -0.176 177.411 177.584 0.005 0.000 1.155 31 A CA -0.710 51.336 52.037 0.014 0.000 0.803 31 A CB 1.154 20.122 19.000 -0.054 0.000 1.208 31 A HN 0.759 nan 8.150 nan 0.000 0.477 32 R N 0.941 121.428 120.500 -0.023 0.000 2.698 32 R HA 0.465 4.797 4.340 -0.013 0.000 0.275 32 R C -1.539 174.736 176.300 -0.041 0.000 1.001 32 R CA -0.618 55.482 56.100 -0.000 0.000 0.896 32 R CB 1.474 31.808 30.300 0.057 0.000 1.218 32 R HN 0.712 nan 8.270 nan 0.000 0.462 36 F N 2.530 122.569 119.950 0.148 0.000 2.467 36 F HA 0.664 5.185 4.527 -0.010 0.000 0.336 36 F C 0.119 176.032 175.800 0.188 0.000 1.123 36 F CA -1.003 57.092 58.000 0.158 0.000 0.964 36 F CB 1.220 40.302 39.000 0.138 0.000 1.136 36 F HN 0.264 nan 8.300 nan 0.000 0.447 37 L N 3.108 124.543 121.223 0.353 0.000 2.387 37 L HA 0.635 4.967 4.340 -0.013 0.000 0.266 37 L C -0.582 176.538 176.870 0.416 0.000 1.059 37 L CA -0.955 54.079 54.840 0.323 0.000 0.801 37 L CB 1.798 43.988 42.059 0.219 0.000 1.223 37 L HN 0.742 nan 8.230 nan 0.000 0.456 38 H N -1.927 117.282 119.070 0.232 0.000 2.980 38 H HA 0.586 5.135 4.556 -0.012 0.000 0.367 38 H C -1.787 173.660 175.328 0.199 0.000 1.206 38 H CA -1.006 55.162 56.048 0.200 0.000 1.126 38 H CB 2.053 31.887 29.762 0.119 0.000 1.838 38 H HN 0.397 nan 8.280 nan 0.000 0.552 39 D N 1.774 122.232 120.400 0.098 0.000 2.389 39 D HA 0.407 5.040 4.640 -0.013 0.000 0.256 39 D C 0.930 177.309 176.300 0.131 0.000 1.239 39 D CA 0.916 54.956 54.000 0.066 0.000 0.925 39 D CB 0.563 41.496 40.800 0.221 0.000 1.145 39 D HN 1.147 nan 8.370 nan 0.000 0.542 40 G N 2.688 111.590 108.800 0.169 0.000 2.550 40 G HA2 -0.288 3.665 3.960 -0.013 0.000 0.277 40 G HA3 -0.288 3.665 3.960 -0.013 0.000 0.277 40 G C 0.743 175.772 174.900 0.216 0.000 1.190 40 G CA 0.189 45.395 45.100 0.176 0.000 0.971 40 G HN 0.573 nan 8.290 nan 0.000 0.559 41 L N 1.516 122.800 121.223 0.101 0.000 2.591 41 L HA 0.206 4.538 4.340 -0.013 0.000 0.228 41 L C 1.225 178.107 176.870 0.020 0.000 1.133 41 L CA 0.543 55.413 54.840 0.051 0.000 0.880 41 L CB -0.372 41.696 42.059 0.014 0.000 1.033 41 L HN 0.422 nan 8.230 nan 0.000 0.450 42 T N 2.227 116.790 114.554 0.015 0.000 2.794 42 T HA 0.409 4.751 4.350 -0.013 0.000 0.296 42 T C 0.107 174.718 174.700 -0.148 0.000 0.949 42 T CA -0.063 61.970 62.100 -0.110 0.000 1.101 42 T CB 1.125 69.891 68.868 -0.170 0.000 0.905 42 T HN 0.018 nan 8.240 nan 0.000 0.516 43 L N 3.391 124.497 121.223 -0.195 0.000 2.334 43 L HA 0.599 4.932 4.340 -0.013 0.000 0.275 43 L C -1.030 175.698 176.870 -0.238 0.000 1.036 43 L CA -1.041 53.769 54.840 -0.050 0.000 0.807 43 L CB 1.109 43.229 42.059 0.100 0.000 1.231 43 L HN 0.627 nan 8.230 nan 0.000 0.438 44 Y N -0.083 120.354 120.300 0.228 0.000 2.421 44 Y HA 0.476 5.019 4.550 -0.011 0.000 0.339 44 Y C 0.066 176.026 175.900 0.100 0.000 0.996 44 Y CA -0.663 57.519 58.100 0.136 0.000 1.046 44 Y CB 2.451 40.967 38.460 0.093 0.000 1.226 44 Y HN 0.377 nan 8.280 nan 0.000 0.445 45 T N 5.169 119.807 114.554 0.141 0.000 2.916 45 T HA 0.529 4.872 4.350 -0.013 0.000 0.298 45 T C -3.043 171.627 174.700 -0.049 0.000 1.031 45 T CA -2.403 59.647 62.100 -0.084 0.000 0.993 45 T CB 1.367 69.962 68.868 -0.455 0.000 1.045 45 T HN 0.249 nan 8.240 nan 0.000 0.454 46 P HA 0.442 nan 4.420 nan 0.000 0.271 46 P C -0.834 176.410 177.300 -0.093 0.000 1.218 46 P CA -0.188 62.888 63.100 -0.041 0.000 0.780 46 P CB 1.206 33.069 31.700 0.271 0.000 0.901 47 S N 0.277 115.845 115.700 -0.220 0.000 2.672 47 S HA 0.746 5.209 4.470 -0.013 0.000 0.271 47 S C -0.998 173.526 174.600 -0.126 0.000 1.171 47 S CA -0.510 57.619 58.200 -0.119 0.000 0.817 47 S CB 0.978 64.111 63.200 -0.111 0.000 1.150 47 S HN 0.571 nan 8.310 nan 0.000 0.478 48 G N 0.773 109.544 108.800 -0.049 0.000 2.432 48 G HA2 0.473 4.426 3.960 -0.013 0.000 0.331 48 G HA3 0.473 4.426 3.960 -0.013 0.000 0.331 48 G C 0.084 174.957 174.900 -0.045 0.000 1.170 48 G CA -0.557 44.530 45.100 -0.022 0.000 0.943 48 G HN 0.739 nan 8.290 nan 0.000 0.483 49 K N -0.022 120.353 120.400 -0.040 0.000 2.152 49 K HA -0.112 4.200 4.320 -0.013 0.000 0.206 49 K C 1.431 178.012 176.600 -0.031 0.000 1.048 49 K CA 1.433 57.696 56.287 -0.040 0.000 0.933 49 K CB 0.199 32.681 32.500 -0.030 0.000 0.721 49 K HN 0.388 nan 8.250 nan 0.000 0.447 50 E N 0.131 120.318 120.200 -0.022 0.000 2.474 50 E HA 0.138 4.481 4.350 -0.013 0.000 0.195 50 E C -0.227 176.359 176.600 -0.023 0.000 1.039 50 E CA -0.004 56.384 56.400 -0.020 0.000 0.881 50 E CB 0.252 29.944 29.700 -0.013 0.000 0.970 50 E HN 0.140 nan 8.360 nan 0.000 0.486 51 L N 1.192 122.400 121.223 -0.026 0.000 2.439 51 L HA 0.115 4.447 4.340 -0.013 0.000 0.269 51 L C -1.282 175.560 176.870 -0.047 0.000 1.179 51 L CA -1.453 53.368 54.840 -0.030 0.000 0.828 51 L CB 0.485 42.529 42.059 -0.024 0.000 1.106 51 L HN -0.066 nan 8.230 nan 0.000 0.467 52 P HA -0.207 nan 4.420 nan 0.000 0.216 52 P C 1.213 178.451 177.300 -0.102 0.000 1.153 52 P CA 1.425 64.465 63.100 -0.100 0.000 0.858 52 P CB 0.072 31.684 31.700 -0.145 0.000 0.789 53 K N -1.372 118.978 120.400 -0.083 0.000 2.147 53 K HA -0.065 4.248 4.320 -0.013 0.000 0.205 53 K C 1.653 178.228 176.600 -0.042 0.000 1.049 53 K CA 1.657 57.908 56.287 -0.060 0.000 0.936 53 K CB -1.390 31.089 32.500 -0.035 0.000 0.722 53 K HN 0.009 nan 8.250 nan 0.000 0.446 54 T N 1.245 115.772 114.554 -0.046 0.000 2.777 54 T HA -0.138 4.204 4.350 -0.013 0.000 0.266 54 T C 1.710 176.389 174.700 -0.036 0.000 1.040 54 T CA 1.768 63.843 62.100 -0.042 0.000 1.141 54 T CB -0.184 68.655 68.868 -0.049 0.000 0.868 54 T HN 0.393 nan 8.240 nan 0.000 0.444 55 E N 1.302 121.479 120.200 -0.038 0.000 2.150 55 E HA -0.104 4.238 4.350 -0.013 0.000 0.193 55 E C 2.044 178.631 176.600 -0.022 0.000 0.985 55 E CA 1.213 57.595 56.400 -0.030 0.000 0.814 55 E CB -0.130 29.550 29.700 -0.033 0.000 0.752 55 E HN 0.553 nan 8.360 nan 0.000 0.466 56 E N -0.580 119.603 120.200 -0.029 0.000 2.058 56 E HA -0.166 4.176 4.350 -0.013 0.000 0.194 56 E C 2.112 178.717 176.600 0.008 0.000 0.997 56 E CA 1.514 57.911 56.400 -0.005 0.000 0.801 56 E CB -0.081 29.613 29.700 -0.011 0.000 0.746 56 E HN 0.113 nan 8.360 nan 0.000 0.450 57 V N 1.210 121.122 119.914 -0.003 0.000 2.407 57 V HA -0.274 3.838 4.120 -0.013 0.000 0.248 57 V C 2.225 178.307 176.094 -0.021 0.000 1.055 57 V CA 1.755 64.050 62.300 -0.009 0.000 1.049 57 V CB -0.459 31.358 31.823 -0.010 0.000 0.662 57 V HN 0.223 nan 8.190 nan 0.000 0.455 58 R N -0.250 120.239 120.500 -0.018 0.000 2.096 58 R HA -0.130 4.203 4.340 -0.013 0.000 0.235 58 R C 2.417 178.708 176.300 -0.015 0.000 1.127 58 R CA 1.492 57.580 56.100 -0.019 0.000 0.968 58 R CB -0.258 30.032 30.300 -0.017 0.000 0.861 58 R HN 0.483 nan 8.270 nan 0.000 0.440 59 R N -0.726 119.772 120.500 -0.004 0.000 2.223 59 R HA 0.084 4.416 4.340 -0.013 0.000 0.198 59 R C 0.336 176.646 176.300 0.016 0.000 0.984 59 R CA 0.263 56.368 56.100 0.009 0.000 1.018 59 R CB 0.225 30.537 30.300 0.020 0.000 0.945 59 R HN -0.004 nan 8.270 nan 0.000 0.479 60 N N 0.077 118.783 118.700 0.010 0.000 2.571 60 N HA 0.109 4.841 4.740 -0.013 0.000 0.286 60 N C -2.438 173.038 175.510 -0.057 0.000 1.138 60 N CA -1.858 51.202 53.050 0.017 0.000 0.859 60 N CB 1.890 40.439 38.487 0.104 0.000 1.414 60 N HN -0.206 nan 8.380 nan 0.000 0.529 61 P HA 0.024 nan 4.420 nan 0.000 0.237 61 P C -0.588 176.569 177.300 -0.238 0.000 1.178 61 P CA 0.442 63.399 63.100 -0.238 0.000 0.766 61 P CB 0.002 31.528 31.700 -0.289 0.000 0.876 62 H N 0.695 119.776 119.070 0.018 0.000 2.800 62 H HA 0.308 4.857 4.556 -0.012 0.000 0.291 62 H C 0.549 175.890 175.328 0.023 0.000 1.076 62 H CA -0.550 55.508 56.048 0.016 0.000 1.452 62 H CB 0.432 30.201 29.762 0.012 0.000 1.461 62 H HN -0.079 nan 8.280 nan 0.000 0.488 63 V N 0.496 120.479 119.914 0.115 0.000 2.962 63 V HA 0.537 4.649 4.120 -0.013 0.000 0.313 63 V C -0.434 175.695 176.094 0.060 0.000 1.099 63 V CA -1.076 61.274 62.300 0.082 0.000 0.971 63 V CB 1.889 33.755 31.823 0.072 0.000 1.028 63 V HN 0.848 nan 8.190 nan 0.000 0.430 64 C N 3.514 122.840 119.300 0.044 0.000 2.369 64 C HA 0.858 5.310 4.460 -0.013 0.000 0.322 64 C C -0.384 174.602 174.990 -0.006 0.000 1.258 64 C CA -0.062 58.964 59.018 0.014 0.000 1.487 64 C CB 0.332 28.079 27.740 0.011 0.000 2.165 64 C HN 0.941 nan 8.230 nan 0.000 0.483 65 V N 7.428 127.311 119.914 -0.052 0.000 2.459 65 V HA 0.508 4.621 4.120 -0.013 0.000 0.295 65 V C -0.236 175.790 176.094 -0.113 0.000 1.029 65 V CA -0.430 61.791 62.300 -0.133 0.000 0.874 65 V CB 1.633 33.265 31.823 -0.318 0.000 0.985 65 V HN 0.770 nan 8.190 nan 0.000 0.438 66 L N 5.936 127.099 121.223 -0.100 0.000 2.313 66 L HA 0.712 5.044 4.340 -0.013 0.000 0.283 66 L C -0.680 176.150 176.870 -0.066 0.000 1.013 66 L CA -0.386 54.436 54.840 -0.029 0.000 0.816 66 L CB 1.783 43.820 42.059 -0.036 0.000 1.236 66 L HN 0.589 nan 8.230 nan 0.000 0.419 67 I N 1.860 122.420 120.570 -0.017 0.000 2.680 67 I HA 0.621 4.784 4.170 -0.013 0.000 0.291 67 I C 0.376 176.454 176.117 -0.066 0.000 1.244 67 I CA 0.168 61.433 61.300 -0.058 0.000 1.042 67 I CB 2.017 39.928 38.000 -0.149 0.000 1.277 67 I HN 0.698 nan 8.210 nan 0.000 0.423 68 G N 4.675 113.322 108.800 -0.255 0.000 2.192 68 G HA2 -0.291 3.661 3.960 -0.013 0.000 0.193 68 G HA3 -0.291 3.661 3.960 -0.013 0.000 0.193 68 G C -0.363 174.346 174.900 -0.319 0.000 0.999 68 G CA 0.068 44.749 45.100 -0.698 0.000 0.659 68 G HN 0.725 nan 8.290 nan 0.000 0.503 69 Y N 2.672 122.822 120.300 -0.249 0.000 2.585 69 Y HA 0.466 5.007 4.550 -0.015 0.000 0.354 69 Y C 0.896 176.740 175.900 -0.093 0.000 1.024 69 Y CA 0.161 58.111 58.100 -0.251 0.000 1.321 69 Y CB 0.520 38.625 38.460 -0.592 0.000 1.151 69 Y HN 0.103 nan 8.280 nan 0.000 0.525 70 D N 2.042 122.275 120.400 -0.277 0.000 2.323 70 D HA 0.013 4.645 4.640 -0.013 0.000 0.218 70 D C 0.249 176.409 176.300 -0.234 0.000 0.973 70 D CA 1.022 54.955 54.000 -0.112 0.000 0.890 70 D CB 0.379 41.183 40.800 0.006 0.000 1.011 70 D HN 0.488 nan 8.370 nan 0.000 0.499 71 S N -1.297 114.098 115.700 -0.508 0.000 2.656 71 S HA 0.398 4.860 4.470 -0.013 0.000 0.273 71 S C -2.571 171.663 174.600 -0.610 0.000 1.168 71 S CA -1.015 56.943 58.200 -0.403 0.000 0.817 71 S CB 2.020 65.118 63.200 -0.169 0.000 1.146 71 S HN -0.329 nan 8.310 nan 0.000 0.475 72 P HA 0.090 nan 4.420 nan 0.000 0.221 72 P C 1.219 178.497 177.300 -0.035 0.000 1.145 72 P CA 1.547 64.631 63.100 -0.027 0.000 0.795 72 P CB -0.346 31.396 31.700 0.069 0.000 0.775 73 G N -1.671 107.080 108.800 -0.082 0.000 3.088 73 G HA2 0.006 3.959 3.960 -0.013 0.000 0.217 73 G HA3 0.006 3.959 3.960 -0.013 0.000 0.217 73 G C 0.337 175.220 174.900 -0.027 0.000 1.159 73 G CA 0.006 45.090 45.100 -0.026 0.000 0.760 73 G HN 0.161 nan 8.290 nan 0.000 0.550 74 S N 0.900 116.537 115.700 -0.104 0.000 2.537 74 S HA 0.477 4.940 4.470 -0.013 0.000 0.286 74 S C 0.668 175.342 174.600 0.123 0.000 1.299 74 S CA -0.217 57.959 58.200 -0.041 0.000 1.067 74 S CB 1.181 64.275 63.200 -0.176 0.000 0.864 74 S HN 0.546 nan 8.310 nan 0.000 0.494 75 A N 3.200 126.071 122.820 0.085 0.000 2.401 75 A HA 0.679 4.992 4.320 -0.013 0.000 0.259 75 A C -0.160 177.495 177.584 0.118 0.000 1.103 75 A CA -0.448 51.616 52.037 0.044 0.000 0.789 75 A CB -0.238 18.752 19.000 -0.017 0.000 1.035 75 A HN 0.766 nan 8.150 nan 0.000 0.491 76 F N -0.108 119.825 119.950 -0.027 0.000 2.726 76 F HA 0.806 5.328 4.527 -0.008 0.000 0.324 76 F C -1.311 174.460 175.800 -0.048 0.000 1.140 76 F CA -1.555 56.414 58.000 -0.052 0.000 0.964 76 F CB 1.084 40.085 39.000 0.001 0.000 1.399 76 F HN 0.369 nan 8.300 nan 0.000 0.491 77 L N 1.254 122.530 121.223 0.089 0.000 2.346 77 L HA 0.527 4.859 4.340 -0.013 0.000 0.276 77 L C -0.764 176.142 176.870 0.060 0.000 1.006 77 L CA -0.681 54.140 54.840 -0.030 0.000 0.817 77 L CB 1.948 43.980 42.059 -0.046 0.000 1.272 77 L HN 0.799 nan 8.230 nan 0.000 0.421 78 E N 4.089 124.269 120.200 -0.032 0.000 2.129 78 E HA 0.499 4.842 4.350 -0.013 0.000 0.268 78 E C -1.392 175.185 176.600 -0.038 0.000 0.900 78 E CA -0.513 55.887 56.400 -0.000 0.000 0.755 78 E CB 1.293 30.994 29.700 0.001 0.000 1.117 78 E HN 0.501 nan 8.360 nan 0.000 0.410 79 I N 4.263 124.806 120.570 -0.046 0.000 2.382 79 I HA 0.288 4.450 4.170 -0.013 0.000 0.286 79 I C -0.782 175.314 176.117 -0.035 0.000 1.002 79 I CA -0.838 60.430 61.300 -0.054 0.000 1.135 79 I CB 1.657 39.604 38.000 -0.087 0.000 1.288 79 I HN 0.467 nan 8.210 nan 0.000 0.448 80 N N 4.099 122.787 118.700 -0.019 0.000 2.408 80 N HA 0.744 5.476 4.740 -0.013 0.000 0.280 80 N C -0.229 175.287 175.510 0.009 0.000 1.002 80 N CA -0.369 52.683 53.050 0.002 0.000 0.907 80 N CB 2.130 40.620 38.487 0.005 0.000 1.161 80 N HN 0.773 nan 8.380 nan 0.000 0.488 81 G N 0.618 109.432 108.800 0.024 0.000 2.721 81 G HA2 0.592 4.544 3.960 -0.013 0.000 0.296 81 G HA3 0.592 4.544 3.960 -0.013 0.000 0.296 81 G C -1.681 173.234 174.900 0.025 0.000 1.383 81 G CA -0.632 44.478 45.100 0.017 0.000 0.788 81 G HN 0.349 nan 8.290 nan 0.000 0.500 82 L N 0.887 122.108 121.223 -0.003 0.000 2.305 82 L HA 0.682 5.015 4.340 -0.013 0.000 0.284 82 L C 0.391 177.238 176.870 -0.038 0.000 1.013 82 L CA -0.841 53.976 54.840 -0.038 0.000 0.819 82 L CB 1.725 43.757 42.059 -0.045 0.000 1.227 82 L HN 0.685 nan 8.230 nan 0.000 0.417 83 A N 2.816 125.610 122.820 -0.043 0.000 2.312 83 A HA 0.869 5.182 4.320 -0.013 0.000 0.326 83 A C -0.224 177.340 177.584 -0.033 0.000 1.172 83 A CA -0.341 51.683 52.037 -0.022 0.000 0.821 83 A CB 1.376 20.380 19.000 0.007 0.000 1.166 83 A HN 0.693 nan 8.150 nan 0.000 0.493 84 S N 1.196 116.887 115.700 -0.015 0.000 2.596 84 S HA 0.678 5.140 4.470 -0.013 0.000 0.270 84 S C -1.051 173.552 174.600 0.004 0.000 1.155 84 S CA -0.794 57.399 58.200 -0.011 0.000 0.827 84 S CB 0.622 63.816 63.200 -0.010 0.000 1.130 84 S HN 0.645 nan 8.310 nan 0.000 0.467 85 L N 1.760 122.982 121.223 -0.002 0.000 2.290 85 L HA 0.503 4.836 4.340 -0.013 0.000 0.284 85 L C 0.380 177.261 176.870 0.017 0.000 1.078 85 L CA -0.584 54.254 54.840 -0.004 0.000 0.815 85 L CB 0.840 42.885 42.059 -0.024 0.000 1.162 85 L HN 0.804 nan 8.230 nan 0.000 0.435 86 E N 2.569 122.793 120.200 0.040 0.000 2.417 86 E HA -0.036 4.306 4.350 -0.013 0.000 0.261 86 E C 0.259 176.875 176.600 0.027 0.000 1.000 86 E CA 0.610 57.050 56.400 0.067 0.000 0.919 86 E CB 0.700 30.460 29.700 0.101 0.000 0.955 86 E HN 0.519 nan 8.360 nan 0.000 0.455 87 E N 2.646 122.864 120.200 0.029 0.000 2.473 87 E HA 0.011 4.353 4.350 -0.013 0.000 0.204 87 E C -0.423 176.186 176.600 0.015 0.000 0.994 87 E CA -0.086 56.323 56.400 0.015 0.000 0.945 87 E CB 0.427 30.135 29.700 0.013 0.000 0.990 87 E HN 0.486 nan 8.360 nan 0.000 0.493 88 D N 1.660 122.072 120.400 0.020 0.000 2.336 88 D HA -0.028 4.604 4.640 -0.013 0.000 0.249 88 D C 0.785 177.088 176.300 0.005 0.000 1.213 88 D CA 0.189 54.196 54.000 0.013 0.000 0.870 88 D CB 0.985 41.794 40.800 0.015 0.000 1.076 88 D HN -0.060 nan 8.370 nan 0.000 0.483 89 E N 1.882 122.086 120.200 0.007 0.000 2.153 89 E HA -0.150 4.193 4.350 -0.013 0.000 0.194 89 E C 1.874 178.479 176.600 0.009 0.000 0.988 89 E CA 0.804 57.211 56.400 0.011 0.000 0.811 89 E CB -0.014 29.692 29.700 0.010 0.000 0.746 89 E HN 0.618 nan 8.360 nan 0.000 0.466 90 S N 0.464 116.164 115.700 -0.001 0.000 2.402 90 S HA -0.058 4.404 4.470 -0.013 0.000 0.229 90 S C 2.152 176.734 174.600 -0.030 0.000 1.021 90 S CA 0.563 58.757 58.200 -0.010 0.000 0.974 90 S CB -0.402 62.791 63.200 -0.012 0.000 0.800 90 S HN 0.164 nan 8.310 nan 0.000 0.484 91 I N 1.492 122.035 120.570 -0.046 0.000 2.353 91 I HA -0.099 4.063 4.170 -0.013 0.000 0.248 91 I C 2.642 178.706 176.117 -0.089 0.000 1.119 91 I CA 1.087 62.319 61.300 -0.114 0.000 1.417 91 I CB -0.216 37.690 38.000 -0.157 0.000 1.078 91 I HN 0.268 nan 8.210 nan 0.000 0.421 92 K N 0.490 120.884 120.400 -0.010 0.000 2.057 92 K HA -0.247 4.066 4.320 -0.013 0.000 0.207 92 K C 2.056 178.764 176.600 0.180 0.000 1.049 92 K CA 1.609 57.953 56.287 0.096 0.000 0.931 92 K CB -0.131 32.429 32.500 0.100 0.000 0.714 92 K HN 0.110 nan 8.250 nan 0.000 0.440 93 E N 1.131 121.387 120.200 0.093 0.000 2.106 93 E HA -0.179 4.163 4.350 -0.013 0.000 0.192 93 E C 1.949 178.558 176.600 0.015 0.000 0.984 93 E CA 1.163 57.618 56.400 0.092 0.000 0.806 93 E CB 0.020 29.750 29.700 0.050 0.000 0.750 93 E HN 0.016 nan 8.360 nan 0.000 0.458 94 R N 0.466 120.944 120.500 -0.038 0.000 2.073 94 R HA -0.038 4.295 4.340 -0.013 0.000 0.234 94 R C 2.091 178.320 176.300 -0.118 0.000 1.134 94 R CA 1.599 57.635 56.100 -0.106 0.000 0.952 94 R CB -0.822 29.413 30.300 -0.109 0.000 0.850 94 R HN 0.261 nan 8.270 nan 0.000 0.433 95 I N 0.069 120.609 120.570 -0.051 0.000 2.208 95 I HA -0.301 3.861 4.170 -0.013 0.000 0.245 95 I C 2.315 178.449 176.117 0.028 0.000 1.097 95 I CA 1.293 62.596 61.300 0.006 0.000 1.363 95 I CB -1.436 36.613 38.000 0.082 0.000 1.051 95 I HN 0.441 nan 8.210 nan 0.000 0.413 96 W N 2.489 123.698 121.300 -0.152 0.000 2.335 96 W HA -0.245 4.407 4.660 -0.013 0.000 0.311 96 W C 2.188 178.386 176.519 -0.536 0.000 1.213 96 W CA 1.648 58.698 57.345 -0.492 0.000 1.274 96 W CB -0.131 28.994 29.460 -0.559 0.000 1.148 96 W HN 0.247 nan 8.180 nan 0.000 0.498 97 E N 0.113 119.897 120.200 -0.694 0.000 2.106 97 E HA -0.216 4.126 4.350 -0.013 0.000 0.192 97 E C 1.738 177.906 176.600 -0.720 0.000 0.984 97 E CA 1.371 57.150 56.400 -1.034 0.000 0.806 97 E CB -0.248 28.938 29.700 -0.856 0.000 0.750 97 E HN 0.243 nan 8.360 nan 0.000 0.458 98 N N 0.657 119.086 118.700 -0.452 0.000 2.171 98 N HA -0.098 4.634 4.740 -0.013 0.000 0.184 98 N C 1.681 176.992 175.510 -0.332 0.000 1.021 98 N CA 0.779 53.641 53.050 -0.313 0.000 0.854 98 N CB -0.081 38.298 38.487 -0.180 0.000 0.994 98 N HN 0.104 nan 8.380 nan 0.000 0.426 99 I N 0.727 121.085 120.570 -0.353 0.000 2.252 99 I HA -0.120 4.042 4.170 -0.013 0.000 0.245 99 I C 1.583 177.333 176.117 -0.611 0.000 1.102 99 I CA 1.228 62.340 61.300 -0.313 0.000 1.385 99 I CB -1.178 36.729 38.000 -0.156 0.000 1.064 99 I HN 0.132 nan 8.210 nan 0.000 0.414 100 S N 0.572 115.599 115.700 -1.121 0.000 2.582 100 S HA 0.045 4.508 4.470 -0.013 0.000 0.234 100 S C 1.553 175.261 174.600 -1.486 0.000 0.961 100 S CA -0.431 56.573 58.200 -1.993 0.000 0.953 100 S CB -0.272 61.604 63.200 -2.207 0.000 0.800 100 S HN 0.516 nan 8.310 nan 0.000 0.471 101 K N 1.409 121.311 120.400 -0.830 0.000 2.103 101 K HA -0.148 4.165 4.320 -0.013 0.000 0.207 101 K C 0.818 177.231 176.600 -0.312 0.000 1.048 101 K CA 1.793 57.794 56.287 -0.476 0.000 0.930 101 K CB -0.518 31.791 32.500 -0.318 0.000 0.716 101 K HN 0.124 nan 8.250 nan 0.000 0.444 102 D N 0.214 120.465 120.400 -0.247 0.000 2.263 102 D HA -0.140 4.492 4.640 -0.013 0.000 0.208 102 D C 1.227 177.613 176.300 0.142 0.000 0.971 102 D CA 1.318 55.330 54.000 0.019 0.000 0.867 102 D CB -0.019 40.892 40.800 0.186 0.000 0.929 102 D HN 0.772 nan 8.370 nan 0.000 0.492 103 W N -1.533 119.743 121.300 -0.040 0.000 2.355 103 W HA 0.316 4.968 4.660 -0.013 0.000 0.303 103 W C -0.093 176.413 176.519 -0.022 0.000 0.939 103 W CA -0.882 56.444 57.345 -0.032 0.000 1.377 103 W CB -0.687 28.751 29.460 -0.038 0.000 1.048 103 W HN -0.256 nan 8.180 nan 0.000 0.542 104 F N 5.499 125.091 119.950 -0.596 0.000 2.571 104 F HA 0.113 4.633 4.527 -0.012 0.000 0.384 104 F C 1.178 176.872 175.800 -0.176 0.000 1.058 104 F CA 0.937 58.651 58.000 -0.476 0.000 1.200 104 F CB 0.898 39.502 39.000 -0.660 0.000 1.077 104 F HN 0.347 nan 8.300 nan 0.000 0.558 105 Q N 4.721 124.065 119.800 -0.760 0.000 2.106 105 Q HA 0.402 4.735 4.340 -0.013 0.000 0.273 105 Q C 0.574 176.131 176.000 -0.739 0.000 0.853 105 Q CA -0.043 55.399 55.803 -0.602 0.000 1.118 105 Q CB 0.711 29.313 28.738 -0.226 0.000 1.240 105 Q HN 1.023 nan 8.270 nan 0.000 0.445 106 G N -1.254 106.635 108.800 -1.518 0.000 2.194 106 G HA2 -0.322 3.631 3.960 -0.013 0.000 0.236 106 G HA3 -0.322 3.631 3.960 -0.013 0.000 0.236 106 G C 0.191 174.949 174.900 -0.236 0.000 0.987 106 G CA -0.004 44.668 45.100 -0.713 0.000 0.635 106 G HN 0.739 nan 8.290 nan 0.000 0.520 107 E N 0.629 120.725 120.200 -0.172 0.000 2.404 107 E HA 0.537 4.879 4.350 -0.013 0.000 0.261 107 E C -0.060 176.696 176.600 0.259 0.000 1.074 107 E CA 0.501 56.945 56.400 0.073 0.000 0.917 107 E CB 0.752 30.523 29.700 0.118 0.000 0.965 107 E HN 0.412 nan 8.360 nan 0.000 0.433 108 D N -0.701 119.743 120.400 0.074 0.000 2.493 108 D HA 0.543 5.175 4.640 -0.013 0.000 0.239 108 D C -1.168 174.963 176.300 -0.282 0.000 1.049 108 D CA -0.314 53.579 54.000 -0.177 0.000 1.008 108 D CB 2.107 42.801 40.800 -0.176 0.000 1.398 108 D HN 0.407 nan 8.370 nan 0.000 0.513 109 S N 0.802 116.161 115.700 -0.570 0.000 2.659 109 S HA 0.400 4.862 4.470 -0.013 0.000 0.312 109 S C -1.951 172.505 174.600 -0.241 0.000 1.114 109 S CA -1.331 56.630 58.200 -0.398 0.000 1.063 109 S CB 1.617 64.421 63.200 -0.660 0.000 0.996 109 S HN 0.243 nan 8.310 nan 0.000 0.478 110 P HA -0.018 nan 4.420 nan 0.000 0.225 110 P C 1.052 178.331 177.300 -0.036 0.000 1.156 110 P CA 0.711 63.770 63.100 -0.068 0.000 0.787 110 P CB 0.001 31.675 31.700 -0.044 0.000 0.802 111 S N -1.944 113.745 115.700 -0.018 0.000 2.575 111 S HA 0.062 4.525 4.470 -0.013 0.000 0.215 111 S C 0.443 175.064 174.600 0.035 0.000 0.966 111 S CA -0.694 57.510 58.200 0.006 0.000 0.911 111 S CB -1.117 62.094 63.200 0.018 0.000 0.780 111 S HN -0.040 nan 8.310 nan 0.000 0.514 112 F N 2.511 122.380 119.950 -0.135 0.000 2.495 112 F HA 0.538 5.058 4.527 -0.012 0.000 0.365 112 F C -0.309 175.451 175.800 -0.067 0.000 1.090 112 F CA -0.292 57.639 58.000 -0.115 0.000 1.235 112 F CB 0.841 39.677 39.000 -0.273 0.000 1.119 112 F HN -0.056 nan 8.300 nan 0.000 0.562 113 V N 6.192 125.682 119.914 -0.707 0.000 2.925 113 V HA 0.498 4.611 4.120 -0.013 0.000 0.311 113 V C -1.108 174.582 176.094 -0.674 0.000 1.104 113 V CA -0.901 61.099 62.300 -0.500 0.000 0.954 113 V CB 2.283 33.963 31.823 -0.239 0.000 1.022 113 V HN 0.521 nan 8.190 nan 0.000 0.427 114 V N 4.978 124.678 119.914 -0.358 0.000 2.448 114 V HA 0.515 4.627 4.120 -0.013 0.000 0.295 114 V C -0.285 175.783 176.094 -0.044 0.000 1.025 114 V CA -0.474 61.706 62.300 -0.200 0.000 0.859 114 V CB 1.790 33.567 31.823 -0.077 0.000 0.988 114 V HN 0.663 nan 8.190 nan 0.000 0.431 115 I N 4.929 125.493 120.570 -0.010 0.000 2.312 115 I HA 0.345 4.507 4.170 -0.013 0.000 0.291 115 I C 0.355 176.537 176.117 0.109 0.000 1.031 115 I CA -0.075 61.245 61.300 0.032 0.000 1.293 115 I CB 0.727 38.731 38.000 0.007 0.000 1.403 115 I HN 0.532 nan 8.210 nan 0.000 0.484 116 K N 7.809 128.263 120.400 0.091 0.000 2.183 116 K HA 0.598 4.910 4.320 -0.013 0.000 0.274 116 K C -1.067 175.499 176.600 -0.057 0.000 1.009 116 K CA -0.497 55.792 56.287 0.004 0.000 0.888 116 K CB 1.016 33.554 32.500 0.064 0.000 1.078 116 K HN 0.555 nan 8.250 nan 0.000 0.459 117 I N 4.532 125.024 120.570 -0.129 0.000 2.410 117 I HA 0.178 4.340 4.170 -0.013 0.000 0.286 117 I C -0.747 175.309 176.117 -0.102 0.000 1.009 117 I CA -1.093 60.169 61.300 -0.063 0.000 1.111 117 I CB 2.028 40.037 38.000 0.015 0.000 1.262 117 I HN 0.246 nan 8.210 nan 0.000 0.443 118 V N 8.546 128.420 119.914 -0.067 0.000 2.348 118 V HA 0.287 4.400 4.120 -0.013 0.000 0.270 118 V C -2.148 173.925 176.094 -0.034 0.000 1.037 118 V CA -1.673 60.594 62.300 -0.055 0.000 0.872 118 V CB 0.888 32.688 31.823 -0.038 0.000 1.002 118 V HN 0.528 nan 8.190 nan 0.000 0.464 119 P HA 0.237 nan 4.420 nan 0.000 0.275 119 P C 0.348 177.639 177.300 -0.014 0.000 1.227 119 P CA -0.119 62.965 63.100 -0.026 0.000 0.781 119 P CB 1.062 32.743 31.700 -0.032 0.000 0.906 120 E N 1.071 121.267 120.200 -0.007 0.000 2.364 120 E HA 0.080 4.422 4.350 -0.013 0.000 0.203 120 E C -0.025 176.571 176.600 -0.006 0.000 0.888 120 E CA 0.714 57.114 56.400 -0.000 0.000 0.989 120 E CB 0.529 30.238 29.700 0.015 0.000 0.985 120 E HN 0.556 nan 8.360 nan 0.000 0.499 121 Q N 0.209 120.002 119.800 -0.012 0.000 2.284 121 Q HA 0.552 4.884 4.340 -0.013 0.000 0.269 121 Q C -0.992 174.991 176.000 -0.029 0.000 1.026 121 Q CA -0.086 55.706 55.803 -0.019 0.000 0.831 121 Q CB 3.063 31.791 28.738 -0.017 0.000 1.322 121 Q HN -0.041 nan 8.270 nan 0.000 0.419 122 I N 1.792 122.340 120.570 -0.036 0.000 2.478 122 I HA 0.517 4.680 4.170 -0.013 0.000 0.287 122 I C -0.641 175.441 176.117 -0.058 0.000 1.042 122 I CA -0.701 60.570 61.300 -0.048 0.000 1.067 122 I CB 1.641 39.612 38.000 -0.049 0.000 1.233 122 I HN 0.344 nan 8.210 nan 0.000 0.431 123 R N 6.271 126.726 120.500 -0.074 0.000 2.445 123 R HA 0.650 4.983 4.340 -0.013 0.000 0.308 123 R C -0.867 175.346 176.300 -0.145 0.000 0.961 123 R CA -0.898 55.145 56.100 -0.096 0.000 0.862 123 R CB 2.632 32.876 30.300 -0.094 0.000 1.144 123 R HN 0.549 nan 8.270 nan 0.000 0.447 124 I N 5.049 125.527 120.570 -0.153 0.000 2.325 124 I HA 0.242 4.405 4.170 -0.013 0.000 0.291 124 I C -0.010 175.937 176.117 -0.283 0.000 1.019 124 I CA -0.322 60.852 61.300 -0.210 0.000 1.302 124 I CB 0.774 38.689 38.000 -0.143 0.000 1.401 124 I HN 0.317 nan 8.210 nan 0.000 0.485 125 L N 5.938 126.848 121.223 -0.523 0.000 2.334 125 L HA 0.419 4.751 4.340 -0.013 0.000 0.272 125 L C 0.741 177.282 176.870 -0.549 0.000 1.020 125 L CA -0.725 53.753 54.840 -0.604 0.000 0.812 125 L CB 1.033 42.539 42.059 -0.921 0.000 1.264 125 L HN 0.650 nan 8.230 nan 0.000 0.439 126 N N 0.325 118.878 118.700 -0.244 0.000 2.735 126 N HA -0.183 4.550 4.740 -0.013 0.000 0.248 126 N C -0.078 175.402 175.510 -0.050 0.000 1.083 126 N CA 0.819 53.838 53.050 -0.051 0.000 0.703 126 N CB -0.529 38.049 38.487 0.152 0.000 1.005 126 N HN 0.820 nan 8.380 nan 0.000 0.550 127 S N 0.000 115.650 115.700 -0.084 0.000 2.498 127 S HA 0.000 4.462 4.470 -0.013 0.000 0.327 127 S CA 0.000 58.166 58.200 -0.056 0.000 1.107 127 S CB 0.000 63.159 63.200 -0.068 0.000 0.593 127 S HN 0.000 nan 8.310 nan 0.000 0.517