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 2hsm_1_B DATA FIRST_RESID 3 DATA SEQUENCE MSDLVTKFES LIISKYPVSF TKEQSAQAAQ WESVLKSGQI QPHLDQLNLV DATA SEQUENCE LRDNTFIVST LYPTSTDVHV FEVALPLIKD LVASSKDVKS TYTTYRHILR DATA SEQUENCE WIDYMQNLLE VSSTDKLEIN H 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.338 176.300 0.064 0.000 1.140 3 M CA 0.000 55.338 55.300 0.063 0.000 0.988 3 M CB 0.000 32.643 32.600 0.071 0.000 1.302 4 S N -2.215 113.527 115.700 0.070 0.000 2.703 4 S HA 0.511 4.982 4.470 0.002 0.000 0.273 4 S C 0.102 174.733 174.600 0.051 0.000 1.178 4 S CA 0.452 58.688 58.200 0.059 0.000 0.838 4 S CB 0.601 63.843 63.200 0.071 0.000 1.178 4 S HN 0.562 nan 8.310 nan 0.000 0.494 5 D N 0.204 120.630 120.400 0.042 0.000 2.117 5 D HA -0.021 4.620 4.640 0.002 0.000 0.198 5 D C 1.612 177.936 176.300 0.041 0.000 0.982 5 D CA 1.318 55.339 54.000 0.035 0.000 0.828 5 D CB -0.198 40.618 40.800 0.027 0.000 0.967 5 D HN 0.534 nan 8.370 nan 0.000 0.464 6 L N 0.290 121.541 121.223 0.046 0.000 2.240 6 L HA -0.059 4.282 4.340 0.002 0.000 0.211 6 L C 2.667 179.569 176.870 0.053 0.000 1.106 6 L CA 0.108 54.976 54.840 0.046 0.000 0.793 6 L CB -0.012 42.078 42.059 0.052 0.000 0.927 6 L HN -0.075 nan 8.230 nan 0.000 0.446 7 V N -0.385 119.560 119.914 0.053 0.000 2.490 7 V HA -0.272 3.850 4.120 0.002 0.000 0.250 7 V C 2.497 178.662 176.094 0.119 0.000 1.061 7 V CA 2.207 64.560 62.300 0.089 0.000 1.064 7 V CB -0.843 31.044 31.823 0.107 0.000 0.670 7 V HN 0.485 nan 8.190 nan 0.000 0.461 8 T N -0.333 114.266 114.554 0.074 0.000 2.614 8 T HA -0.255 4.096 4.350 0.002 0.000 0.263 8 T C 1.951 176.674 174.700 0.039 0.000 1.055 8 T CA 1.810 63.937 62.100 0.045 0.000 1.162 8 T CB -0.242 68.643 68.868 0.028 0.000 0.863 8 T HN 0.389 nan 8.240 nan 0.000 0.414 9 K N -0.062 120.365 120.400 0.046 0.000 2.280 9 K HA -0.055 4.267 4.320 0.002 0.000 0.202 9 K C 1.970 178.603 176.600 0.055 0.000 1.047 9 K CA 0.668 56.973 56.287 0.029 0.000 0.942 9 K CB -0.223 32.289 32.500 0.021 0.000 0.739 9 K HN 0.261 nan 8.250 nan 0.000 0.457 10 F N 1.936 121.842 119.950 -0.073 0.000 2.146 10 F HA -0.076 4.453 4.527 0.003 0.000 0.298 10 F C 1.402 177.156 175.800 -0.077 0.000 1.096 10 F CA 1.533 59.479 58.000 -0.090 0.000 1.275 10 F CB 0.002 38.940 39.000 -0.105 0.000 1.008 10 F HN 0.036 nan 8.300 nan 0.000 0.480 11 E N -0.799 119.279 120.200 -0.202 0.000 2.427 11 E HA -0.051 4.300 4.350 0.002 0.000 0.196 11 E C 1.848 178.334 176.600 -0.191 0.000 1.028 11 E CA 0.620 56.850 56.400 -0.283 0.000 0.864 11 E CB -0.091 29.530 29.700 -0.132 0.000 0.813 11 E HN 0.199 nan 8.360 nan 0.000 0.514 12 S N 0.666 116.290 115.700 -0.126 0.000 2.660 12 S HA 0.043 4.515 4.470 0.002 0.000 0.228 12 S C 0.082 174.607 174.600 -0.125 0.000 0.966 12 S CA 0.277 58.417 58.200 -0.100 0.000 0.940 12 S CB 0.016 63.181 63.200 -0.058 0.000 0.773 12 S HN 0.060 nan 8.310 nan 0.000 0.535 13 L N -0.427 120.680 121.223 -0.193 0.000 2.370 13 L HA 0.595 4.936 4.340 0.002 0.000 0.266 13 L C 0.875 177.597 176.870 -0.246 0.000 1.002 13 L CA -0.077 54.648 54.840 -0.193 0.000 0.818 13 L CB 1.035 42.989 42.059 -0.174 0.000 1.325 13 L HN 0.055 nan 8.230 nan 0.000 0.418 14 I N 3.861 124.314 120.570 -0.196 0.000 3.164 14 I HA -0.062 4.109 4.170 0.002 0.000 0.278 14 I C 1.145 177.120 176.117 -0.236 0.000 1.320 14 I CA 2.109 63.296 61.300 -0.188 0.000 1.422 14 I CB -1.177 36.731 38.000 -0.154 0.000 1.066 14 I HN 0.620 nan 8.210 nan 0.000 0.503 15 I N -3.004 117.381 120.570 -0.308 0.000 4.620 15 I HA 0.481 4.652 4.170 0.002 0.000 0.347 15 I C 0.835 176.742 176.117 -0.350 0.000 1.302 15 I CA 0.639 61.745 61.300 -0.324 0.000 1.277 15 I CB -0.471 37.302 38.000 -0.379 0.000 1.566 15 I HN 0.305 nan 8.210 nan 0.000 0.547 16 S N 2.730 118.043 115.700 -0.645 0.000 2.474 16 S HA 0.640 5.111 4.470 0.002 0.000 0.276 16 S C 0.581 174.979 174.600 -0.337 0.000 1.227 16 S CA 0.861 58.745 58.200 -0.526 0.000 1.050 16 S CB 0.254 62.965 63.200 -0.816 0.000 0.939 16 S HN 0.921 nan 8.310 nan 0.000 0.490 17 K N -1.119 119.155 120.400 -0.211 0.000 6.230 17 K HA 0.552 4.874 4.320 0.002 0.000 0.967 17 K C 0.134 176.663 176.600 -0.118 0.000 2.142 17 K CA 0.442 56.628 56.287 -0.168 0.000 1.274 17 K CB -2.180 30.188 32.500 -0.220 0.000 2.407 17 K HN 2.724 nan 8.250 nan 0.000 0.276 18 Y N -2.510 117.744 120.300 -0.076 0.000 3.042 18 Y HA 0.612 5.163 4.550 0.002 0.000 0.411 18 Y C -2.028 173.884 175.900 0.021 0.000 1.167 18 Y CA 0.564 58.657 58.100 -0.011 0.000 1.206 18 Y CB -0.386 38.063 38.460 -0.018 0.000 1.677 18 Y HN 1.155 nan 8.280 nan 0.000 0.465 19 P HA 0.504 nan 4.420 nan 0.000 0.214 19 P C 1.146 178.489 177.300 0.072 0.000 1.077 19 P CA 1.477 64.604 63.100 0.045 0.000 0.996 19 P CB -0.188 31.540 31.700 0.045 0.000 0.877 20 V N 0.386 120.378 119.914 0.131 0.000 2.613 20 V HA 0.105 4.226 4.120 0.002 0.000 0.141 20 V C 0.425 176.582 176.094 0.105 0.000 2.555 20 V CA 1.915 64.324 62.300 0.181 0.000 2.031 20 V CB -1.806 30.229 31.823 0.354 0.000 1.081 20 V HN 0.919 nan 8.190 nan 0.000 0.490 21 S N -0.394 115.387 115.700 0.135 0.000 2.589 21 S HA 0.686 5.157 4.470 0.002 0.000 0.281 21 S C -0.754 174.159 174.600 0.522 0.000 0.796 21 S CA 0.428 58.805 58.200 0.295 0.000 1.234 21 S CB -0.254 63.165 63.200 0.365 0.000 1.534 21 S HN 2.586 nan 8.310 nan 0.000 0.444 22 F N 0.700 120.674 119.950 0.041 0.000 2.556 22 F HA 0.238 4.766 4.527 0.001 0.000 0.271 22 F C 0.351 176.172 175.800 0.035 0.000 0.859 22 F CA -0.177 57.848 58.000 0.042 0.000 0.993 22 F CB -0.141 38.886 39.000 0.046 0.000 1.336 22 F HN 0.826 nan 8.300 nan 0.000 0.672 23 T N 3.735 118.297 114.554 0.013 0.000 2.813 23 T HA 0.133 4.484 4.350 0.002 0.000 0.297 23 T C 1.487 176.204 174.700 0.029 0.000 1.036 23 T CA -0.333 61.774 62.100 0.011 0.000 1.044 23 T CB 1.385 70.230 68.868 -0.038 0.000 0.993 23 T HN 0.666 nan 8.240 nan 0.000 0.535 24 K N 0.585 121.004 120.400 0.032 0.000 2.074 24 K HA -0.214 4.107 4.320 0.002 0.000 0.209 24 K C 2.030 178.639 176.600 0.015 0.000 1.048 24 K CA 1.715 58.022 56.287 0.033 0.000 0.926 24 K CB -0.019 32.495 32.500 0.023 0.000 0.713 24 K HN 0.479 nan 8.250 nan 0.000 0.444 25 E N 0.590 120.784 120.200 -0.010 0.000 2.012 25 E HA -0.218 4.133 4.350 0.002 0.000 0.197 25 E C 2.060 178.631 176.600 -0.047 0.000 1.007 25 E CA 1.827 58.212 56.400 -0.026 0.000 0.816 25 E CB -0.041 29.636 29.700 -0.038 0.000 0.762 25 E HN 0.333 nan 8.360 nan 0.000 0.451 26 Q N -0.378 119.347 119.800 -0.125 0.000 2.170 26 Q HA -0.090 4.251 4.340 0.002 0.000 0.203 26 Q C 2.265 178.170 176.000 -0.159 0.000 0.976 26 Q CA 1.383 57.022 55.803 -0.274 0.000 0.858 26 Q CB 0.016 28.356 28.738 -0.663 0.000 0.907 26 Q HN 0.113 nan 8.270 nan 0.000 0.433 27 S N 0.636 116.360 115.700 0.041 0.000 2.355 27 S HA -0.126 4.345 4.470 0.002 0.000 0.222 27 S C 2.045 176.741 174.600 0.161 0.000 1.031 27 S CA 1.020 59.379 58.200 0.266 0.000 0.993 27 S CB -0.234 63.115 63.200 0.249 0.000 0.859 27 S HN 0.513 nan 8.310 nan 0.000 0.453 28 A N 1.073 123.943 122.820 0.083 0.000 2.015 28 A HA -0.080 4.242 4.320 0.002 0.000 0.219 28 A C 2.131 179.743 177.584 0.047 0.000 1.163 28 A CA 0.932 52.999 52.037 0.051 0.000 0.646 28 A CB -0.400 18.613 19.000 0.022 0.000 0.806 28 A HN 0.325 nan 8.150 nan 0.000 0.448 29 Q N -0.374 119.466 119.800 0.067 0.000 1.993 29 Q HA -0.125 4.216 4.340 0.002 0.000 0.202 29 Q C 2.400 178.541 176.000 0.235 0.000 0.984 29 Q CA 1.823 57.699 55.803 0.122 0.000 0.837 29 Q CB -0.609 28.200 28.738 0.118 0.000 0.902 29 Q HN 0.601 nan 8.270 nan 0.000 0.423 30 A N 0.548 123.518 122.820 0.251 0.000 2.172 30 A HA -0.006 4.315 4.320 0.002 0.000 0.216 30 A C 2.136 179.853 177.584 0.222 0.000 1.154 30 A CA 1.423 53.643 52.037 0.305 0.000 0.701 30 A CB -0.438 18.766 19.000 0.339 0.000 0.789 30 A HN 0.393 nan 8.150 nan 0.000 0.465 31 A N 0.742 123.648 122.820 0.145 0.000 1.835 31 A HA -0.238 4.083 4.320 0.002 0.000 0.215 31 A C 2.212 179.802 177.584 0.009 0.000 1.199 31 A CA 1.727 53.806 52.037 0.070 0.000 0.615 31 A CB -0.809 18.216 19.000 0.042 0.000 0.838 31 A HN 0.738 nan 8.150 nan 0.000 0.444 32 Q N -1.890 117.863 119.800 -0.079 0.000 2.226 32 Q HA -0.203 4.138 4.340 0.002 0.000 0.204 32 Q C 1.728 177.532 176.000 -0.327 0.000 0.975 32 Q CA 1.567 57.224 55.803 -0.243 0.000 0.866 32 Q CB -0.482 28.039 28.738 -0.362 0.000 0.915 32 Q HN 0.817 nan 8.270 nan 0.000 0.440 33 W N 1.974 123.258 121.300 -0.027 0.000 2.800 33 W HA -0.010 4.651 4.660 0.002 0.000 0.249 33 W C 1.855 178.363 176.519 -0.018 0.000 1.294 33 W CA 0.800 58.127 57.345 -0.031 0.000 1.402 33 W CB 0.402 29.862 29.460 0.001 0.000 1.126 33 W HN 0.499 nan 8.180 nan 0.000 0.652 34 E N -0.568 119.727 120.200 0.159 0.000 2.166 34 E HA -0.103 4.248 4.350 0.002 0.000 0.192 34 E C 2.065 178.678 176.600 0.022 0.000 0.967 34 E CA 1.367 57.818 56.400 0.086 0.000 0.840 34 E CB -0.932 28.802 29.700 0.056 0.000 0.795 34 E HN 0.009 nan 8.360 nan 0.000 0.470 35 S N 0.908 116.598 115.700 -0.017 0.000 2.383 35 S HA -0.118 4.353 4.470 0.002 0.000 0.227 35 S C 2.138 176.693 174.600 -0.074 0.000 1.026 35 S CA 0.892 59.064 58.200 -0.047 0.000 0.981 35 S CB -0.751 62.411 63.200 -0.064 0.000 0.818 35 S HN 0.137 nan 8.310 nan 0.000 0.472 36 V N 2.280 122.115 119.914 -0.132 0.000 2.324 36 V HA -0.182 3.939 4.120 0.002 0.000 0.250 36 V C 2.530 178.592 176.094 -0.052 0.000 1.060 36 V CA 2.069 64.249 62.300 -0.200 0.000 1.042 36 V CB -0.822 30.802 31.823 -0.331 0.000 0.650 36 V HN 0.495 nan 8.190 nan 0.000 0.450 37 L N -0.007 121.229 121.223 0.022 0.000 2.141 37 L HA -0.124 4.217 4.340 0.002 0.000 0.209 37 L C 2.876 179.758 176.870 0.020 0.000 1.094 37 L CA 1.916 56.783 54.840 0.046 0.000 0.763 37 L CB -0.959 41.141 42.059 0.069 0.000 0.908 37 L HN 0.402 nan 8.230 nan 0.000 0.437 38 K N 0.526 120.927 120.400 0.002 0.000 2.026 38 K HA -0.186 4.136 4.320 0.002 0.000 0.208 38 K C 2.352 178.953 176.600 0.002 0.000 1.048 38 K CA 1.832 58.117 56.287 -0.003 0.000 0.929 38 K CB -1.449 31.044 32.500 -0.011 0.000 0.713 38 K HN 0.537 nan 8.250 nan 0.000 0.439 39 S N -1.489 114.210 115.700 -0.002 0.000 2.399 39 S HA 0.193 4.664 4.470 0.002 0.000 0.231 39 S C 2.004 176.617 174.600 0.022 0.000 1.022 39 S CA 1.521 59.726 58.200 0.008 0.000 0.983 39 S CB -0.365 62.840 63.200 0.009 0.000 0.803 39 S HN 1.820 nan 8.310 nan 0.000 0.480 40 G N 0.169 108.986 108.800 0.027 0.000 2.176 40 G HA2 -0.170 3.792 3.960 0.002 0.000 0.232 40 G HA3 -0.170 3.792 3.960 0.002 0.000 0.232 40 G C 0.197 175.134 174.900 0.061 0.000 0.986 40 G CA 0.128 45.251 45.100 0.039 0.000 0.643 40 G HN 0.478 nan 8.290 nan 0.000 0.522 41 Q N 0.269 120.115 119.800 0.077 0.000 2.579 41 Q HA 0.587 4.928 4.340 0.002 0.000 0.344 41 Q C 2.270 178.402 176.000 0.220 0.000 0.997 41 Q CA 0.488 56.380 55.803 0.147 0.000 0.991 41 Q CB -0.829 28.030 28.738 0.201 0.000 1.279 41 Q HN 1.033 nan 8.270 nan 0.000 0.420 42 I N -0.001 120.662 120.570 0.155 0.000 2.040 42 I HA -0.345 3.826 4.170 0.002 0.000 0.224 42 I C 2.291 178.549 176.117 0.234 0.000 1.038 42 I CA 2.319 63.734 61.300 0.191 0.000 1.330 42 I CB -1.340 36.742 38.000 0.136 0.000 1.076 42 I HN 0.462 nan 8.210 nan 0.000 0.388 43 Q N 0.577 120.464 119.800 0.146 0.000 2.293 43 Q HA -0.284 4.058 4.340 0.002 0.000 0.223 43 Q C -0.415 175.659 176.000 0.123 0.000 1.087 43 Q CA 3.510 59.378 55.803 0.108 0.000 0.966 43 Q CB -1.766 27.010 28.738 0.064 0.000 1.076 43 Q HN 0.703 nan 8.270 nan 0.000 0.488 44 P HA -0.084 nan 4.420 nan 0.000 0.251 44 P C -0.560 176.678 177.300 -0.103 0.000 1.251 44 P CA 1.297 64.406 63.100 0.016 0.000 0.763 44 P CB -0.282 31.404 31.700 -0.024 0.000 1.067 45 H N -1.905 117.232 119.070 0.111 0.000 2.785 45 H HA 0.272 4.829 4.556 0.001 0.000 0.268 45 H C 1.838 177.307 175.328 0.234 0.000 1.153 45 H CA -0.250 55.889 56.048 0.152 0.000 1.111 45 H CB -0.103 29.752 29.762 0.155 0.000 1.633 45 H HN -0.054 nan 8.280 nan 0.000 0.576 46 L N 0.246 121.633 121.223 0.273 0.000 2.043 46 L HA -0.221 4.120 4.340 0.002 0.000 0.212 46 L C 1.581 178.622 176.870 0.285 0.000 1.075 46 L CA 1.500 56.489 54.840 0.247 0.000 0.752 46 L CB -0.076 42.090 42.059 0.179 0.000 0.891 46 L HN 0.428 nan 8.230 nan 0.000 0.432 47 D N -0.634 119.918 120.400 0.253 0.000 2.144 47 D HA -0.182 4.459 4.640 0.002 0.000 0.199 47 D C 2.251 178.653 176.300 0.170 0.000 0.984 47 D CA 1.057 55.167 54.000 0.182 0.000 0.834 47 D CB -0.020 40.842 40.800 0.103 0.000 0.955 47 D HN 0.464 nan 8.370 nan 0.000 0.465 48 Q N 0.117 120.048 119.800 0.219 0.000 1.993 48 Q HA -0.148 4.193 4.340 0.002 0.000 0.202 48 Q C 2.348 178.550 176.000 0.337 0.000 0.984 48 Q CA 0.674 56.637 55.803 0.266 0.000 0.837 48 Q CB -0.296 28.616 28.738 0.291 0.000 0.902 48 Q HN 0.160 nan 8.270 nan 0.000 0.423 49 L N 1.802 123.286 121.223 0.434 0.000 2.051 49 L HA -0.283 4.058 4.340 0.002 0.000 0.214 49 L C 1.898 178.761 176.870 -0.013 0.000 1.076 49 L CA 1.881 56.760 54.840 0.065 0.000 0.758 49 L CB -0.742 41.238 42.059 -0.132 0.000 0.890 49 L HN 0.305 nan 8.230 nan 0.000 0.433 50 N N -1.018 117.744 118.700 0.103 0.000 2.188 50 N HA -0.194 4.548 4.740 0.002 0.000 0.184 50 N C 1.935 177.526 175.510 0.135 0.000 1.018 50 N CA 1.297 54.426 53.050 0.131 0.000 0.858 50 N CB -0.010 38.580 38.487 0.172 0.000 0.989 50 N HN 0.385 nan 8.380 nan 0.000 0.426 51 L N 1.340 122.625 121.223 0.105 0.000 2.005 51 L HA -0.087 4.254 4.340 0.002 0.000 0.207 51 L C 2.275 179.148 176.870 0.005 0.000 1.072 51 L CA 1.290 56.168 54.840 0.063 0.000 0.744 51 L CB -0.809 41.292 42.059 0.069 0.000 0.895 51 L HN -0.086 nan 8.230 nan 0.000 0.433 52 V N 0.029 119.964 119.914 0.034 0.000 2.250 52 V HA -0.349 3.773 4.120 0.002 0.000 0.250 52 V C 2.562 178.576 176.094 -0.133 0.000 1.060 52 V CA 2.263 64.555 62.300 -0.014 0.000 1.030 52 V CB -0.717 31.134 31.823 0.046 0.000 0.643 52 V HN 0.457 nan 8.190 nan 0.000 0.445 53 L N -0.232 120.883 121.223 -0.180 0.000 2.551 53 L HA -0.087 4.255 4.340 0.002 0.000 0.228 53 L C 2.599 179.309 176.870 -0.268 0.000 1.153 53 L CA 0.973 55.668 54.840 -0.241 0.000 0.851 53 L CB -0.477 41.432 42.059 -0.250 0.000 0.959 53 L HN 0.397 nan 8.230 nan 0.000 0.451 54 R N 0.201 120.499 120.500 -0.336 0.000 2.057 54 R HA -0.140 4.202 4.340 0.002 0.000 0.229 54 R C 1.548 177.592 176.300 -0.427 0.000 1.136 54 R CA 1.837 57.504 56.100 -0.722 0.000 0.952 54 R CB 0.006 29.995 30.300 -0.518 0.000 0.848 54 R HN 0.240 nan 8.270 nan 0.000 0.430 55 D N 0.210 120.458 120.400 -0.252 0.000 2.201 55 D HA -0.021 4.621 4.640 0.002 0.000 0.209 55 D C -0.206 175.991 176.300 -0.172 0.000 0.961 55 D CA 0.701 54.594 54.000 -0.178 0.000 0.861 55 D CB -0.155 40.573 40.800 -0.119 0.000 0.997 55 D HN 0.217 nan 8.370 nan 0.000 0.486 56 N N 0.172 118.766 118.700 -0.176 0.000 2.438 56 N HA 0.137 4.878 4.740 0.002 0.000 0.282 56 N C 0.722 176.082 175.510 -0.250 0.000 1.037 56 N CA -0.075 52.869 53.050 -0.176 0.000 0.942 56 N CB 1.492 39.899 38.487 -0.134 0.000 1.136 56 N HN -0.251 nan 8.380 nan 0.000 0.481 57 T N 0.860 115.230 114.554 -0.305 0.000 2.803 57 T HA -0.001 4.350 4.350 0.002 0.000 0.269 57 T C -0.046 174.194 174.700 -0.766 0.000 1.052 57 T CA 1.538 63.311 62.100 -0.545 0.000 1.136 57 T CB -0.223 68.249 68.868 -0.661 0.000 0.864 57 T HN 0.422 nan 8.240 nan 0.000 0.467 58 F N -1.584 118.309 119.950 -0.095 0.000 2.603 58 F HA 0.472 5.000 4.527 0.002 0.000 0.317 58 F C 1.038 176.737 175.800 -0.168 0.000 1.066 58 F CA -1.189 56.774 58.000 -0.062 0.000 0.941 58 F CB 1.289 40.315 39.000 0.044 0.000 1.291 58 F HN -0.223 nan 8.300 nan 0.000 0.472 59 I N 0.795 121.353 120.570 -0.020 0.000 2.151 59 I HA -0.206 3.966 4.170 0.002 0.000 0.243 59 I C 1.176 177.244 176.117 -0.081 0.000 1.080 59 I CA 1.388 62.546 61.300 -0.236 0.000 1.339 59 I CB -0.330 37.444 38.000 -0.376 0.000 1.039 59 I HN 0.305 nan 8.210 nan 0.000 0.409 60 V N 0.467 120.390 119.914 0.016 0.000 3.170 60 V HA 0.157 4.278 4.120 0.002 0.000 0.354 60 V C 0.597 176.663 176.094 -0.046 0.000 1.350 60 V CA -0.108 62.185 62.300 -0.010 0.000 1.244 60 V CB -0.640 31.186 31.823 0.004 0.000 1.222 60 V HN 0.462 nan 8.190 nan 0.000 0.478 61 S N 1.556 117.253 115.700 -0.006 0.000 3.572 61 S HA -0.147 4.324 4.470 0.002 0.000 0.394 61 S C 0.528 175.134 174.600 0.010 0.000 0.923 61 S CA 1.035 59.226 58.200 -0.015 0.000 1.291 61 S CB -1.164 62.002 63.200 -0.058 0.000 0.914 61 S HN 1.067 nan 8.310 nan 0.000 0.545 62 T N -1.870 112.748 114.554 0.106 0.000 2.916 62 T HA 0.755 5.106 4.350 0.002 0.000 0.292 62 T C 0.745 175.541 174.700 0.160 0.000 1.064 62 T CA -0.959 61.210 62.100 0.114 0.000 1.011 62 T CB 1.407 70.357 68.868 0.135 0.000 1.152 62 T HN 0.136 nan 8.240 nan 0.000 0.510 63 L N -0.044 121.203 121.223 0.040 0.000 2.156 63 L HA 0.372 4.713 4.340 0.002 0.000 0.208 63 L C -0.507 176.172 176.870 -0.318 0.000 1.095 63 L CA 1.061 55.803 54.840 -0.162 0.000 0.770 63 L CB -0.843 41.032 42.059 -0.307 0.000 0.914 63 L HN 0.751 nan 8.230 nan 0.000 0.439 64 Y N -1.435 118.902 120.300 0.061 0.000 2.605 64 Y HA 0.544 5.095 4.550 0.002 0.000 0.343 64 Y C -2.225 173.381 175.900 -0.489 0.000 1.036 64 Y CA -2.920 55.093 58.100 -0.146 0.000 1.065 64 Y CB 0.444 38.891 38.460 -0.022 0.000 1.288 64 Y HN -0.210 nan 8.280 nan 0.000 0.481 65 P HA 0.059 nan 4.420 nan 0.000 0.268 65 P C -0.189 177.064 177.300 -0.077 0.000 1.204 65 P CA -0.105 62.651 63.100 -0.572 0.000 0.768 65 P CB 0.577 32.017 31.700 -0.432 0.000 0.842 66 T N -1.348 113.185 114.554 -0.034 0.000 2.852 66 T HA 0.209 4.561 4.350 0.002 0.000 0.281 66 T C 1.553 176.144 174.700 -0.182 0.000 0.993 66 T CA 0.199 62.348 62.100 0.081 0.000 0.933 66 T CB 0.274 69.262 68.868 0.200 0.000 1.187 66 T HN 0.314 nan 8.240 nan 0.000 0.559 67 S N 0.108 115.757 115.700 -0.086 0.000 2.368 67 S HA -0.147 4.324 4.470 0.002 0.000 0.225 67 S C 2.010 176.499 174.600 -0.186 0.000 1.030 67 S CA 1.660 59.680 58.200 -0.299 0.000 0.999 67 S CB -1.833 61.407 63.200 0.066 0.000 0.844 67 S HN 0.841 nan 8.310 nan 0.000 0.459 68 T N 2.580 117.216 114.554 0.138 0.000 2.653 68 T HA -0.201 4.150 4.350 0.002 0.000 0.268 68 T C 1.254 176.045 174.700 0.151 0.000 1.035 68 T CA 2.089 64.324 62.100 0.224 0.000 1.154 68 T CB -1.117 67.878 68.868 0.212 0.000 0.862 68 T HN 0.574 nan 8.240 nan 0.000 0.441 69 D N 0.242 120.704 120.400 0.102 0.000 2.311 69 D HA -0.048 4.593 4.640 0.002 0.000 0.212 69 D C 1.900 178.280 176.300 0.134 0.000 0.972 69 D CA 0.541 54.704 54.000 0.271 0.000 0.887 69 D CB -0.079 40.842 40.800 0.201 0.000 0.915 69 D HN 0.307 nan 8.370 nan 0.000 0.497 70 V N -0.360 119.456 119.914 -0.163 0.000 2.581 70 V HA -0.089 4.032 4.120 0.002 0.000 0.240 70 V C 1.997 178.061 176.094 -0.049 0.000 1.054 70 V CA 0.718 62.878 62.300 -0.233 0.000 1.076 70 V CB -0.527 30.948 31.823 -0.581 0.000 0.748 70 V HN 0.250 nan 8.190 nan 0.000 0.474 71 H N 0.740 119.834 119.070 0.040 0.000 2.289 71 H HA -0.148 4.409 4.556 0.002 0.000 0.296 71 H C 2.488 177.887 175.328 0.118 0.000 1.091 71 H CA 2.157 58.249 56.048 0.073 0.000 1.274 71 H CB -0.539 29.264 29.762 0.068 0.000 1.364 71 H HN 0.269 nan 8.280 nan 0.000 0.490 72 V N 1.231 121.326 119.914 0.303 0.000 2.287 72 V HA -0.254 3.867 4.120 0.002 0.000 0.248 72 V C 2.404 178.698 176.094 0.333 0.000 1.053 72 V CA 1.885 64.361 62.300 0.293 0.000 1.027 72 V CB -0.898 31.079 31.823 0.257 0.000 0.646 72 V HN 0.237 nan 8.190 nan 0.000 0.447 73 F N 1.261 121.330 119.950 0.199 0.000 2.161 73 F HA -0.220 4.309 4.527 0.003 0.000 0.300 73 F C 2.414 178.180 175.800 -0.058 0.000 1.089 73 F CA 2.251 60.197 58.000 -0.089 0.000 1.282 73 F CB -0.207 38.516 39.000 -0.461 0.000 1.010 73 F HN 0.276 nan 8.300 nan 0.000 0.485 74 E N -0.119 120.049 120.200 -0.052 0.000 2.051 74 E HA -0.172 4.180 4.350 0.002 0.000 0.192 74 E C 2.032 178.539 176.600 -0.154 0.000 0.991 74 E CA 1.838 58.160 56.400 -0.131 0.000 0.799 74 E CB -0.208 29.507 29.700 0.026 0.000 0.748 74 E HN 0.307 nan 8.360 nan 0.000 0.449 75 V N 0.767 120.652 119.914 -0.048 0.000 2.719 75 V HA -0.093 4.029 4.120 0.002 0.000 0.252 75 V C 2.257 178.317 176.094 -0.057 0.000 1.065 75 V CA 1.396 63.680 62.300 -0.026 0.000 1.086 75 V CB -0.266 31.582 31.823 0.042 0.000 0.700 75 V HN 0.428 nan 8.190 nan 0.000 0.467 76 A N 0.187 122.966 122.820 -0.069 0.000 1.898 76 A HA -0.094 4.228 4.320 0.002 0.000 0.214 76 A C 2.104 179.589 177.584 -0.165 0.000 1.183 76 A CA 1.537 53.548 52.037 -0.042 0.000 0.622 76 A CB -0.473 18.607 19.000 0.132 0.000 0.824 76 A HN 0.420 nan 8.150 nan 0.000 0.444 77 L N 0.761 121.743 121.223 -0.402 0.000 2.012 77 L HA -0.069 4.272 4.340 0.002 0.000 0.210 77 L C -0.775 175.961 176.870 -0.224 0.000 1.073 77 L CA 2.606 57.184 54.840 -0.436 0.000 0.748 77 L CB -1.353 40.240 42.059 -0.776 0.000 0.891 77 L HN 0.178 nan 8.230 nan 0.000 0.431 78 P HA -0.147 nan 4.420 nan 0.000 0.214 78 P C 2.012 179.263 177.300 -0.082 0.000 1.162 78 P CA 1.211 64.245 63.100 -0.110 0.000 0.874 78 P CB -0.291 31.355 31.700 -0.089 0.000 0.784 79 L N -1.184 119.994 121.223 -0.075 0.000 2.129 79 L HA -0.181 4.160 4.340 0.002 0.000 0.212 79 L C 2.021 178.843 176.870 -0.079 0.000 1.087 79 L CA 1.958 56.763 54.840 -0.059 0.000 0.757 79 L CB -1.368 40.668 42.059 -0.038 0.000 0.896 79 L HN -0.182 nan 8.230 nan 0.000 0.434 80 I N 0.178 120.692 120.570 -0.094 0.000 2.193 80 I HA -0.244 3.927 4.170 0.002 0.000 0.240 80 I C 2.565 178.631 176.117 -0.085 0.000 1.084 80 I CA 1.959 63.191 61.300 -0.114 0.000 1.365 80 I CB -0.647 37.296 38.000 -0.095 0.000 1.064 80 I HN 0.439 nan 8.210 nan 0.000 0.410 81 K N -0.256 120.105 120.400 -0.065 0.000 2.283 81 K HA -0.167 4.154 4.320 0.002 0.000 0.202 81 K C 1.623 178.207 176.600 -0.027 0.000 1.048 81 K CA 1.666 57.931 56.287 -0.036 0.000 0.948 81 K CB -0.402 32.078 32.500 -0.033 0.000 0.742 81 K HN 0.172 nan 8.250 nan 0.000 0.458 82 D N 1.745 122.122 120.400 -0.037 0.000 2.084 82 D HA -0.163 4.478 4.640 0.002 0.000 0.194 82 D C 1.886 178.173 176.300 -0.023 0.000 0.990 82 D CA 1.402 55.386 54.000 -0.027 0.000 0.826 82 D CB -0.014 40.768 40.800 -0.029 0.000 0.971 82 D HN 0.328 nan 8.370 nan 0.000 0.453 83 L N -0.832 120.367 121.223 -0.039 0.000 2.291 83 L HA 0.023 4.364 4.340 0.002 0.000 0.214 83 L C 1.699 178.564 176.870 -0.009 0.000 1.120 83 L CA 0.988 55.807 54.840 -0.035 0.000 0.799 83 L CB -0.335 41.676 42.059 -0.079 0.000 0.925 83 L HN -0.071 nan 8.230 nan 0.000 0.446 84 V N 0.428 120.341 119.914 -0.002 0.000 2.667 84 V HA -0.090 4.031 4.120 0.002 0.000 0.252 84 V C 2.916 179.031 176.094 0.034 0.000 1.065 84 V CA 1.261 63.586 62.300 0.040 0.000 1.083 84 V CB -1.231 30.631 31.823 0.064 0.000 0.692 84 V HN 0.625 nan 8.190 nan 0.000 0.468 85 A N 1.189 124.019 122.820 0.017 0.000 1.832 85 A HA -0.188 4.133 4.320 0.002 0.000 0.214 85 A C 2.490 180.081 177.584 0.012 0.000 1.200 85 A CA 2.112 54.156 52.037 0.012 0.000 0.610 85 A CB -0.957 18.046 19.000 0.005 0.000 0.842 85 A HN 0.655 nan 8.150 nan 0.000 0.444 86 S N -0.074 115.632 115.700 0.010 0.000 2.595 86 S HA 0.027 4.499 4.470 0.002 0.000 0.235 86 S C 1.035 175.647 174.600 0.020 0.000 0.974 86 S CA 0.740 58.947 58.200 0.012 0.000 0.942 86 S CB -0.910 62.295 63.200 0.008 0.000 0.766 86 S HN 0.595 nan 8.310 nan 0.000 0.536 87 S N 1.211 116.928 115.700 0.027 0.000 2.558 87 S HA 0.168 4.639 4.470 0.002 0.000 0.288 87 S C 1.090 175.706 174.600 0.027 0.000 1.318 87 S CA -0.499 57.725 58.200 0.039 0.000 1.056 87 S CB 0.468 63.703 63.200 0.057 0.000 0.853 87 S HN 0.423 nan 8.310 nan 0.000 0.505 88 K N 3.291 123.707 120.400 0.028 0.000 2.244 88 K HA 0.134 4.455 4.320 0.002 0.000 0.200 88 K C 1.227 177.835 176.600 0.013 0.000 1.052 88 K CA 0.644 56.941 56.287 0.017 0.000 0.980 88 K CB -0.519 31.991 32.500 0.016 0.000 0.838 88 K HN 0.650 nan 8.250 nan 0.000 0.481 89 D N 0.163 120.575 120.400 0.020 0.000 2.735 89 D HA 0.054 4.695 4.640 0.002 0.000 0.267 89 D C 0.370 176.675 176.300 0.009 0.000 1.081 89 D CA 1.337 55.344 54.000 0.012 0.000 0.980 89 D CB 0.325 41.135 40.800 0.017 0.000 1.129 89 D HN -0.022 nan 8.370 nan 0.000 0.459 90 V N -0.452 119.487 119.914 0.042 0.000 4.511 90 V HA 0.098 4.219 4.120 0.002 0.000 0.437 90 V C 0.913 176.994 176.094 -0.023 0.000 0.684 90 V CA 2.641 64.977 62.300 0.061 0.000 1.739 90 V CB -2.395 29.456 31.823 0.048 0.000 2.089 90 V HN 0.877 nan 8.190 nan 0.000 0.487 91 K N 0.800 121.214 120.400 0.023 0.000 3.505 91 K HA -0.088 4.233 4.320 0.002 0.000 0.255 91 K C 1.868 178.489 176.600 0.034 0.000 1.210 91 K CA 2.307 58.584 56.287 -0.016 0.000 0.959 91 K CB -2.241 30.203 32.500 -0.092 0.000 1.400 91 K HN 2.376 nan 8.250 nan 0.000 0.544 92 S N -0.378 115.356 115.700 0.056 0.000 2.432 92 S HA 0.051 4.522 4.470 0.002 0.000 0.203 92 S C 2.178 176.851 174.600 0.122 0.000 0.987 92 S CA 1.220 59.459 58.200 0.064 0.000 0.908 92 S CB -0.120 63.108 63.200 0.047 0.000 0.883 92 S HN 0.833 nan 8.310 nan 0.000 0.577 93 T N 2.087 116.746 114.554 0.174 0.000 2.616 93 T HA -0.297 4.054 4.350 0.002 0.000 0.261 93 T C 1.472 176.370 174.700 0.330 0.000 1.105 93 T CA 2.361 64.644 62.100 0.305 0.000 1.159 93 T CB -0.999 68.030 68.868 0.268 0.000 0.856 93 T HN 0.270 nan 8.240 nan 0.000 0.449 94 Y N 2.202 122.553 120.300 0.085 0.000 2.002 94 Y HA -0.258 4.293 4.550 0.002 0.000 0.268 94 Y C 3.177 179.076 175.900 -0.001 0.000 1.177 94 Y CA 1.848 59.972 58.100 0.040 0.000 1.111 94 Y CB -1.379 37.085 38.460 0.007 0.000 0.952 94 Y HN 0.503 nan 8.280 nan 0.000 0.491 95 T N -4.078 110.560 114.554 0.140 0.000 2.833 95 T HA -0.153 4.198 4.350 0.002 0.000 0.269 95 T C 1.750 176.388 174.700 -0.104 0.000 1.054 95 T CA 1.751 63.856 62.100 0.007 0.000 1.135 95 T CB -0.925 67.951 68.868 0.014 0.000 0.869 95 T HN 0.309 nan 8.240 nan 0.000 0.466 96 T N 0.505 114.987 114.554 -0.121 0.000 2.904 96 T HA 0.018 4.369 4.350 0.002 0.000 0.267 96 T C 0.259 174.618 174.700 -0.568 0.000 1.059 96 T CA 0.861 62.740 62.100 -0.369 0.000 1.137 96 T CB -0.326 68.256 68.868 -0.475 0.000 0.879 96 T HN 0.642 nan 8.240 nan 0.000 0.467 97 Y N 0.601 120.834 120.300 -0.111 0.000 2.629 97 Y HA 0.323 4.874 4.550 0.001 0.000 0.282 97 Y C 1.479 177.251 175.900 -0.212 0.000 0.994 97 Y CA -1.104 56.916 58.100 -0.133 0.000 1.126 97 Y CB 0.023 38.446 38.460 -0.061 0.000 1.187 97 Y HN 0.076 nan 8.280 nan 0.000 0.600 98 R N -1.499 118.856 120.500 -0.241 0.000 2.189 98 R HA -0.076 4.265 4.340 0.002 0.000 0.218 98 R C 0.722 176.928 176.300 -0.156 0.000 1.074 98 R CA 1.576 57.525 56.100 -0.251 0.000 0.991 98 R CB -0.355 29.797 30.300 -0.246 0.000 0.883 98 R HN 0.311 nan 8.270 nan 0.000 0.457 99 H N 0.893 119.972 119.070 0.015 0.000 2.384 99 H HA 0.125 4.682 4.556 0.002 0.000 0.300 99 H C 2.139 177.502 175.328 0.058 0.000 1.057 99 H CA 1.108 57.160 56.048 0.007 0.000 1.370 99 H CB -0.128 29.616 29.762 -0.030 0.000 1.417 99 H HN 0.181 nan 8.280 nan 0.000 0.527 100 I N 0.725 121.405 120.570 0.185 0.000 2.361 100 I HA -0.226 3.946 4.170 0.002 0.000 0.251 100 I C 2.272 178.552 176.117 0.272 0.000 1.133 100 I CA 0.827 62.273 61.300 0.244 0.000 1.413 100 I CB -0.213 37.908 38.000 0.201 0.000 1.073 100 I HN 0.074 nan 8.210 nan 0.000 0.424 101 L N 0.611 121.901 121.223 0.112 0.000 2.093 101 L HA -0.183 4.159 4.340 0.002 0.000 0.208 101 L C 2.734 179.638 176.870 0.057 0.000 1.085 101 L CA 1.404 56.251 54.840 0.011 0.000 0.755 101 L CB -0.424 41.513 42.059 -0.202 0.000 0.904 101 L HN 0.310 nan 8.230 nan 0.000 0.435 102 R N -1.465 119.093 120.500 0.097 0.000 2.193 102 R HA -0.181 4.160 4.340 0.002 0.000 0.213 102 R C 1.972 178.398 176.300 0.209 0.000 1.055 102 R CA 0.821 56.993 56.100 0.120 0.000 0.995 102 R CB -0.998 29.361 30.300 0.098 0.000 0.893 102 R HN 0.326 nan 8.270 nan 0.000 0.459 103 W N 1.573 122.899 121.300 0.043 0.000 2.378 103 W HA 0.028 4.689 4.660 0.001 0.000 0.313 103 W C 1.575 178.185 176.519 0.152 0.000 1.197 103 W CA 0.913 58.304 57.345 0.076 0.000 1.304 103 W CB -0.136 29.357 29.460 0.054 0.000 1.148 103 W HN -0.079 nan 8.180 nan 0.000 0.494 104 I N 1.038 121.689 120.570 0.135 0.000 2.087 104 I HA -0.353 3.819 4.170 0.002 0.000 0.240 104 I C 2.140 178.258 176.117 0.001 0.000 1.054 104 I CA 2.610 63.951 61.300 0.068 0.000 1.311 104 I CB -1.732 36.377 38.000 0.181 0.000 1.024 104 I HN 0.059 nan 8.210 nan 0.000 0.402 105 D N -0.362 120.078 120.400 0.066 0.000 2.158 105 D HA -0.276 4.365 4.640 0.002 0.000 0.197 105 D C 2.199 178.525 176.300 0.044 0.000 0.995 105 D CA 1.347 55.386 54.000 0.065 0.000 0.846 105 D CB -0.160 40.701 40.800 0.102 0.000 0.941 105 D HN 0.352 nan 8.370 nan 0.000 0.456 106 Y N 0.446 120.713 120.300 -0.056 0.000 2.070 106 Y HA -0.117 4.434 4.550 0.002 0.000 0.279 106 Y C 2.278 178.067 175.900 -0.185 0.000 1.134 106 Y CA 1.764 59.830 58.100 -0.058 0.000 1.113 106 Y CB -0.356 38.117 38.460 0.022 0.000 0.981 106 Y HN -0.039 nan 8.280 nan 0.000 0.487 107 M N 0.481 119.862 119.600 -0.364 0.000 2.296 107 M HA -0.208 4.273 4.480 0.002 0.000 0.265 107 M C 2.174 177.998 176.300 -0.793 0.000 1.064 107 M CA 1.908 56.771 55.300 -0.727 0.000 1.109 107 M CB -0.657 31.210 32.600 -1.221 0.000 1.396 107 M HN 0.567 nan 8.290 nan 0.000 0.430 108 Q N 0.324 119.784 119.800 -0.567 0.000 2.167 108 Q HA -0.130 4.211 4.340 0.002 0.000 0.202 108 Q C 1.094 176.993 176.000 -0.168 0.000 0.970 108 Q CA 1.445 57.123 55.803 -0.207 0.000 0.855 108 Q CB -0.448 28.350 28.738 0.100 0.000 0.911 108 Q HN 0.617 nan 8.270 nan 0.000 0.438 109 N N 0.190 118.765 118.700 -0.208 0.000 2.376 109 N HA -0.048 4.694 4.740 0.002 0.000 0.177 109 N C 1.726 177.094 175.510 -0.237 0.000 1.024 109 N CA 0.510 53.452 53.050 -0.181 0.000 0.893 109 N CB 0.087 38.477 38.487 -0.162 0.000 0.980 109 N HN 0.148 nan 8.380 nan 0.000 0.439 110 L N 1.123 122.127 121.223 -0.365 0.000 2.093 110 L HA -0.007 4.334 4.340 0.002 0.000 0.208 110 L C 1.406 178.155 176.870 -0.202 0.000 1.085 110 L CA 1.486 56.128 54.840 -0.331 0.000 0.755 110 L CB -0.092 41.706 42.059 -0.435 0.000 0.904 110 L HN 0.115 nan 8.230 nan 0.000 0.435 111 L N -0.513 120.582 121.223 -0.213 0.000 2.685 111 L HA 0.157 4.498 4.340 0.002 0.000 0.233 111 L C 0.224 177.051 176.870 -0.072 0.000 1.173 111 L CA -0.117 54.651 54.840 -0.121 0.000 0.961 111 L CB -0.465 41.514 42.059 -0.132 0.000 1.217 111 L HN 0.230 nan 8.230 nan 0.000 0.478 112 E N -0.447 119.704 120.200 -0.082 0.000 2.199 112 E HA -0.192 4.160 4.350 0.002 0.000 0.208 112 E C -0.052 176.536 176.600 -0.019 0.000 1.310 112 E CA -0.057 56.314 56.400 -0.048 0.000 0.709 112 E CB -1.356 28.320 29.700 -0.040 0.000 1.127 112 E HN 0.161 nan 8.360 nan 0.000 0.354 113 V N 1.241 121.152 119.914 -0.005 0.000 2.963 113 V HA 0.061 4.182 4.120 0.002 0.000 0.306 113 V C 1.260 177.362 176.094 0.013 0.000 1.077 113 V CA 0.572 62.886 62.300 0.024 0.000 1.124 113 V CB 1.521 33.387 31.823 0.070 0.000 0.987 113 V HN 0.517 nan 8.190 nan 0.000 0.487 114 S N 2.555 118.263 115.700 0.012 0.000 2.632 114 S HA 0.105 4.576 4.470 0.002 0.000 0.267 114 S C 1.401 176.007 174.600 0.009 0.000 1.193 114 S CA 0.065 58.269 58.200 0.007 0.000 1.003 114 S CB 0.630 63.833 63.200 0.005 0.000 1.073 114 S HN 1.049 nan 8.310 nan 0.000 0.553 115 S N -1.132 114.572 115.700 0.007 0.000 2.559 115 S HA 0.028 4.499 4.470 0.002 0.000 0.250 115 S C 1.306 175.912 174.600 0.010 0.000 0.977 115 S CA 1.324 59.529 58.200 0.009 0.000 0.958 115 S CB -1.949 61.255 63.200 0.007 0.000 0.751 115 S HN 1.127 nan 8.310 nan 0.000 0.534 116 T N 0.443 115.002 114.554 0.009 0.000 2.757 116 T HA 0.447 4.798 4.350 0.002 0.000 0.179 116 T C 0.764 175.464 174.700 0.001 0.000 0.705 116 T CA 0.559 62.662 62.100 0.004 0.000 1.952 116 T CB -0.333 68.536 68.868 0.002 0.000 2.670 116 T HN 0.145 nan 8.240 nan 0.000 0.404 117 D N 0.181 120.577 120.400 -0.006 0.000 4.471 117 D HA -0.143 4.499 4.640 0.002 0.000 0.191 117 D C 0.619 176.919 176.300 -0.001 0.000 0.625 117 D CA 1.938 55.933 54.000 -0.007 0.000 1.190 117 D CB -1.097 39.704 40.800 0.002 0.000 0.677 117 D HN 0.681 nan 8.370 nan 0.000 0.467 118 K N 0.311 120.720 120.400 0.015 0.000 2.443 118 K HA 0.192 4.513 4.320 0.002 0.000 0.268 118 K C -0.061 176.553 176.600 0.023 0.000 0.971 118 K CA 0.163 56.467 56.287 0.028 0.000 0.902 118 K CB 0.067 32.585 32.500 0.029 0.000 0.950 118 K HN 0.303 nan 8.250 nan 0.000 0.525 119 L N 1.632 122.876 121.223 0.034 0.000 2.334 119 L HA 0.207 4.548 4.340 0.002 0.000 0.276 119 L C 1.128 178.027 176.870 0.049 0.000 1.014 119 L CA 0.081 54.941 54.840 0.033 0.000 0.815 119 L CB 1.432 43.507 42.059 0.027 0.000 1.268 119 L HN 0.882 nan 8.230 nan 0.000 0.428 120 E N 3.562 123.797 120.200 0.059 0.000 2.037 120 E HA -0.252 4.099 4.350 0.002 0.000 0.214 120 E C -0.010 176.647 176.600 0.094 0.000 1.041 120 E CA 1.919 58.365 56.400 0.076 0.000 0.872 120 E CB -0.026 29.727 29.700 0.088 0.000 0.785 120 E HN 0.635 nan 8.360 nan 0.000 0.476 121 I N 1.308 121.949 120.570 0.118 0.000 7.989 121 I HA -0.264 3.907 4.170 0.002 0.000 0.126 121 I C 0.604 176.788 176.117 0.112 0.000 1.847 121 I CA 0.894 62.242 61.300 0.081 0.000 2.041 121 I CB -0.815 37.204 38.000 0.033 0.000 3.747 121 I HN 0.456 nan 8.210 nan 0.000 0.170 122 N N 4.473 123.273 118.700 0.165 0.000 2.240 122 N HA 0.000 4.742 4.740 0.002 0.000 0.187 122 N C 0.335 175.961 175.510 0.193 0.000 1.042 122 N CA 1.068 54.202 53.050 0.139 0.000 0.861 122 N CB 0.235 38.754 38.487 0.054 0.000 1.026 122 N HN 0.739 nan 8.380 nan 0.000 0.441 123 H N 0.000 119.182 119.070 0.187 0.000 2.539 123 H HA 0.000 4.557 4.556 0.002 0.000 0.296 123 H CA 0.000 56.124 56.048 0.126 0.000 1.023 123 H CB 0.000 29.814 29.762 0.087 0.000 1.292 123 H HN 0.000 nan 8.280 nan 0.000 0.496