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 3a5m_1_S DATA FIRST_RESID 5 DATA SEQUENCE VEHPEFLKAG KEPGLQIWRV EKFDLVPVPT CLYGDFFTGD AYVILKTVQL DATA SEQUENCE RNGNLQYDLH YWLGNECSQD ESGAAAIFTV QLDDYLNGRA VQHREVQGFE DATA SEQUENCE SATFLGYFKS GLKYKKGGVA SGF 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.039 176.094 -0.091 0.000 1.182 5 V CA 0.000 62.270 62.300 -0.050 0.000 1.235 5 V CB 0.000 31.669 31.823 -0.257 0.000 1.184 6 E N 1.811 121.954 120.200 -0.094 0.000 2.463 6 E HA 0.039 4.387 4.350 -0.003 0.000 0.191 6 E C 0.818 177.311 176.600 -0.178 0.000 1.083 6 E CA -0.129 56.224 56.400 -0.079 0.000 0.872 6 E CB 0.082 29.745 29.700 -0.063 0.000 0.966 6 E HN 0.703 nan 8.360 nan 0.000 0.491 7 H N 1.052 119.882 119.070 -0.400 0.000 3.217 7 H HA -0.036 4.518 4.556 -0.003 0.000 0.272 7 H C -1.705 173.454 175.328 -0.281 0.000 0.929 7 H CA -1.177 54.590 56.048 -0.468 0.000 1.425 7 H CB 0.921 30.143 29.762 -0.900 0.000 1.505 7 H HN 0.078 nan 8.280 nan 0.000 0.542 8 P HA -0.202 nan 4.420 nan 0.000 0.218 8 P C 1.212 178.536 177.300 0.040 0.000 1.152 8 P CA 1.196 64.198 63.100 -0.163 0.000 0.857 8 P CB 0.423 31.996 31.700 -0.211 0.000 0.787 9 E N -2.073 118.279 120.200 0.253 0.000 2.274 9 E HA -0.050 4.298 4.350 -0.003 0.000 0.194 9 E C 1.778 178.530 176.600 0.252 0.000 0.996 9 E CA 0.631 57.235 56.400 0.340 0.000 0.840 9 E CB -0.592 29.291 29.700 0.307 0.000 0.772 9 E HN 0.294 nan 8.360 nan 0.000 0.491 10 F N 0.663 120.494 119.950 -0.199 0.000 2.259 10 F HA -0.008 4.517 4.527 -0.003 0.000 0.298 10 F C 2.204 177.766 175.800 -0.397 0.000 1.088 10 F CA 0.410 58.094 58.000 -0.527 0.000 1.358 10 F CB -0.694 37.737 39.000 -0.949 0.000 1.040 10 F HN -0.026 nan 8.300 nan 0.000 0.505 11 L N -0.167 121.070 121.223 0.022 0.000 2.191 11 L HA -0.211 4.127 4.340 -0.003 0.000 0.212 11 L C 1.963 178.931 176.870 0.164 0.000 1.103 11 L CA 1.303 56.222 54.840 0.132 0.000 0.769 11 L CB -0.577 41.550 42.059 0.113 0.000 0.908 11 L HN 0.072 nan 8.230 nan 0.000 0.438 12 K N 0.146 120.651 120.400 0.174 0.000 2.444 12 K HA 0.220 4.538 4.320 -0.003 0.000 0.193 12 K C 0.613 177.357 176.600 0.240 0.000 1.024 12 K CA 0.079 56.488 56.287 0.204 0.000 1.077 12 K CB 0.234 32.871 32.500 0.228 0.000 0.833 12 K HN 0.153 nan 8.250 nan 0.000 0.517 13 A N 0.857 123.814 122.820 0.229 0.000 2.301 13 A HA 0.533 4.851 4.320 -0.003 0.000 0.298 13 A C 0.952 178.657 177.584 0.201 0.000 1.185 13 A CA 0.201 52.389 52.037 0.251 0.000 0.830 13 A CB 0.341 19.408 19.000 0.113 0.000 1.112 13 A HN 0.384 nan 8.150 nan 0.000 0.508 14 G N 1.994 110.947 108.800 0.254 0.000 2.176 14 G HA2 -0.249 3.710 3.960 -0.003 0.000 0.252 14 G HA3 -0.249 3.710 3.960 -0.003 0.000 0.252 14 G C 0.807 175.923 174.900 0.361 0.000 1.024 14 G CA 0.647 45.991 45.100 0.406 0.000 0.755 14 G HN 0.730 nan 8.290 nan 0.000 0.507 15 K N 0.306 120.843 120.400 0.228 0.000 2.007 15 K HA 0.013 4.331 4.320 -0.003 0.000 0.206 15 K C 1.261 177.934 176.600 0.121 0.000 1.047 15 K CA 1.809 58.196 56.287 0.165 0.000 0.937 15 K CB -0.035 32.543 32.500 0.130 0.000 0.718 15 K HN 0.860 nan 8.250 nan 0.000 0.438 16 E N 1.006 121.263 120.200 0.096 0.000 2.392 16 E HA 0.400 4.749 4.350 -0.003 0.000 0.269 16 E C -2.865 173.754 176.600 0.032 0.000 0.924 16 E CA -2.679 53.750 56.400 0.048 0.000 0.784 16 E CB 1.108 30.827 29.700 0.030 0.000 1.292 16 E HN -0.231 nan 8.360 nan 0.000 0.447 17 P HA 0.181 nan 4.420 nan 0.000 0.267 17 P C 0.237 177.520 177.300 -0.029 0.000 1.195 17 P CA 1.078 64.163 63.100 -0.025 0.000 0.773 17 P CB 0.320 31.998 31.700 -0.038 0.000 0.837 18 G N 0.066 108.831 108.800 -0.058 0.000 2.297 18 G HA2 0.161 4.120 3.960 -0.003 0.000 0.209 18 G HA3 0.161 4.120 3.960 -0.003 0.000 0.209 18 G C -2.227 172.609 174.900 -0.108 0.000 1.267 18 G CA -0.511 44.539 45.100 -0.083 0.000 1.127 18 G HN 0.706 nan 8.290 nan 0.000 0.498 19 L N 0.295 121.463 121.223 -0.091 0.000 2.470 19 L HA 0.768 5.106 4.340 -0.003 0.000 0.268 19 L C -0.512 176.338 176.870 -0.032 0.000 0.964 19 L CA -0.278 54.480 54.840 -0.136 0.000 0.839 19 L CB 1.931 43.849 42.059 -0.236 0.000 1.276 19 L HN 0.791 nan 8.230 nan 0.000 0.403 20 Q N 5.296 125.009 119.800 -0.146 0.000 2.394 20 Q HA 0.762 5.100 4.340 -0.003 0.000 0.273 20 Q C -1.415 174.217 176.000 -0.613 0.000 1.089 20 Q CA -0.657 54.934 55.803 -0.352 0.000 0.812 20 Q CB 3.254 31.680 28.738 -0.519 0.000 1.353 20 Q HN 0.549 nan 8.270 nan 0.000 0.438 21 I N 1.072 121.154 120.570 -0.812 0.000 2.607 21 I HA 0.470 4.639 4.170 -0.003 0.000 0.290 21 I C -1.148 174.714 176.117 -0.425 0.000 1.129 21 I CA -0.698 60.290 61.300 -0.521 0.000 1.042 21 I CB 1.646 39.218 38.000 -0.713 0.000 1.242 21 I HN 0.425 nan 8.210 nan 0.000 0.421 22 W N 4.402 125.817 121.300 0.191 0.000 2.864 22 W HA 0.571 5.229 4.660 -0.002 0.000 0.343 22 W C -0.290 176.355 176.519 0.210 0.000 1.109 22 W CA -0.789 56.654 57.345 0.163 0.000 1.192 22 W CB 2.393 31.890 29.460 0.061 0.000 1.426 22 W HN 0.328 nan 8.180 nan 0.000 0.529 23 R N 1.079 121.760 120.500 0.302 0.000 2.514 23 R HA 0.492 4.831 4.340 -0.003 0.000 0.301 23 R C -0.831 175.481 176.300 0.020 0.000 0.962 23 R CA -0.535 55.551 56.100 -0.024 0.000 0.882 23 R CB 1.731 31.919 30.300 -0.188 0.000 1.143 23 R HN 0.268 nan 8.270 nan 0.000 0.452 24 V N 4.601 124.513 119.914 -0.004 0.000 2.450 24 V HA 0.055 4.173 4.120 -0.003 0.000 0.281 24 V C -0.125 175.945 176.094 -0.039 0.000 1.019 24 V CA 0.622 62.948 62.300 0.042 0.000 1.062 24 V CB 0.704 32.582 31.823 0.092 0.000 0.979 24 V HN 0.791 nan 8.190 nan 0.000 0.477 25 E N 4.855 125.048 120.200 -0.012 0.000 2.325 25 E HA 0.370 4.718 4.350 -0.003 0.000 0.248 25 E C -0.490 176.082 176.600 -0.046 0.000 0.912 25 E CA -0.848 55.524 56.400 -0.046 0.000 0.782 25 E CB 1.224 30.920 29.700 -0.007 0.000 1.264 25 E HN 0.589 nan 8.360 nan 0.000 0.417 26 K N 1.945 122.245 120.400 -0.166 0.000 3.278 26 K HA -0.242 4.077 4.320 -0.003 0.000 0.270 26 K C -0.585 176.021 176.600 0.010 0.000 0.955 26 K CA 0.665 56.830 56.287 -0.203 0.000 0.723 26 K CB -1.599 30.876 32.500 -0.043 0.000 1.382 26 K HN 0.794 nan 8.250 nan 0.000 0.461 27 F N -3.387 116.585 119.950 0.036 0.000 2.746 27 F HA -0.293 4.232 4.527 -0.003 0.000 0.315 27 F C 0.590 176.543 175.800 0.255 0.000 0.666 27 F CA 0.899 58.946 58.000 0.079 0.000 1.381 27 F CB -0.824 38.179 39.000 0.005 0.000 1.739 27 F HN 0.425 nan 8.300 nan 0.000 0.322 28 D N 0.271 120.878 120.400 0.345 0.000 2.477 28 D HA 0.579 5.217 4.640 -0.003 0.000 0.234 28 D C -0.922 175.361 176.300 -0.029 0.000 1.048 28 D CA -0.382 53.751 54.000 0.223 0.000 0.959 28 D CB 1.634 42.537 40.800 0.171 0.000 1.408 28 D HN 0.040 nan 8.370 nan 0.000 0.496 29 L N 2.284 123.261 121.223 -0.411 0.000 2.277 29 L HA 0.433 4.771 4.340 -0.003 0.000 0.284 29 L C -0.987 175.846 176.870 -0.062 0.000 1.028 29 L CA -0.722 53.812 54.840 -0.510 0.000 0.835 29 L CB 1.167 42.520 42.059 -1.176 0.000 1.215 29 L HN 0.178 nan 8.230 nan 0.000 0.425 30 V N 6.129 126.121 119.914 0.131 0.000 2.417 30 V HA 0.399 4.518 4.120 -0.003 0.000 0.291 30 V C -2.018 174.286 176.094 0.351 0.000 1.024 30 V CA -1.798 60.638 62.300 0.226 0.000 0.861 30 V CB 1.776 33.681 31.823 0.138 0.000 0.985 30 V HN 0.591 nan 8.190 nan 0.000 0.436 31 P HA 0.118 nan 4.420 nan 0.000 0.268 31 P C -0.448 176.937 177.300 0.141 0.000 1.205 31 P CA 0.076 63.296 63.100 0.200 0.000 0.771 31 P CB 0.837 32.623 31.700 0.143 0.000 0.858 32 V N 5.488 125.472 119.914 0.117 0.000 2.498 32 V HA 0.183 4.301 4.120 -0.003 0.000 0.279 32 V C -1.858 174.352 176.094 0.194 0.000 1.048 32 V CA -1.644 60.773 62.300 0.194 0.000 0.967 32 V CB 0.397 32.351 31.823 0.218 0.000 0.988 32 V HN 0.543 nan 8.190 nan 0.000 0.473 33 P HA 0.043 nan 4.420 nan 0.000 0.262 33 P C 1.156 178.401 177.300 -0.091 0.000 1.182 33 P CA 0.197 63.301 63.100 0.007 0.000 0.761 33 P CB 0.429 32.132 31.700 0.006 0.000 0.795 34 T N -0.864 113.501 114.554 -0.315 0.000 2.803 34 T HA -0.236 4.112 4.350 -0.003 0.000 0.269 34 T C 1.620 176.032 174.700 -0.481 0.000 1.052 34 T CA 1.536 63.170 62.100 -0.777 0.000 1.136 34 T CB -1.474 67.021 68.868 -0.623 0.000 0.864 34 T HN 0.602 nan 8.240 nan 0.000 0.467 35 C N 0.527 119.686 119.300 -0.235 0.000 2.449 35 C HA 0.363 4.822 4.460 -0.003 0.000 0.283 35 C C 2.143 177.072 174.990 -0.102 0.000 1.453 35 C CA -0.444 58.483 59.018 -0.151 0.000 1.779 35 C CB -1.816 25.860 27.740 -0.105 0.000 1.779 35 C HN 0.558 nan 8.230 nan 0.000 0.546 36 L N -1.494 119.690 121.223 -0.064 0.000 2.667 36 L HA 0.294 4.632 4.340 -0.003 0.000 0.232 36 L C 0.198 177.046 176.870 -0.036 0.000 1.138 36 L CA -0.542 54.261 54.840 -0.061 0.000 0.921 36 L CB -0.555 41.472 42.059 -0.053 0.000 1.180 36 L HN 0.172 nan 8.230 nan 0.000 0.487 37 Y N 1.558 121.740 120.300 -0.198 0.000 2.805 37 Y HA 0.198 4.747 4.550 -0.003 0.000 0.331 37 Y C 1.531 177.273 175.900 -0.264 0.000 1.241 37 Y CA 0.805 58.784 58.100 -0.202 0.000 1.546 37 Y CB 0.055 38.469 38.460 -0.077 0.000 1.248 37 Y HN 0.280 nan 8.280 nan 0.000 0.559 38 G N 2.551 111.032 108.800 -0.531 0.000 2.232 38 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.226 38 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.226 38 G C -0.298 174.108 174.900 -0.824 0.000 0.996 38 G CA -0.111 44.513 45.100 -0.794 0.000 0.626 38 G HN 0.532 nan 8.290 nan 0.000 0.509 39 D N 1.033 120.988 120.400 -0.741 0.000 2.456 39 D HA 0.535 5.174 4.640 -0.003 0.000 0.219 39 D C -0.245 175.609 176.300 -0.744 0.000 1.126 39 D CA -0.094 53.559 54.000 -0.579 0.000 0.890 39 D CB 0.033 40.583 40.800 -0.416 0.000 1.025 39 D HN 0.192 nan 8.370 nan 0.000 0.511 40 F N 1.444 121.086 119.950 -0.513 0.000 2.411 40 F HA 0.302 4.828 4.527 -0.003 0.000 0.355 40 F C 0.844 176.594 175.800 -0.084 0.000 1.117 40 F CA -0.909 56.736 58.000 -0.592 0.000 1.139 40 F CB 0.571 38.831 39.000 -1.233 0.000 1.120 40 F HN 0.178 nan 8.300 nan 0.000 0.493 41 F N 2.179 122.363 119.950 0.391 0.000 2.557 41 F HA -0.011 4.514 4.527 -0.003 0.000 0.384 41 F C 1.865 177.984 175.800 0.532 0.000 1.057 41 F CA -0.145 58.103 58.000 0.413 0.000 1.169 41 F CB 0.689 39.916 39.000 0.377 0.000 1.070 41 F HN 0.589 nan 8.300 nan 0.000 0.554 42 T N -0.791 114.113 114.554 0.582 0.000 3.113 42 T HA -0.036 4.312 4.350 -0.003 0.000 0.263 42 T C 1.778 176.645 174.700 0.278 0.000 1.143 42 T CA 0.691 63.036 62.100 0.408 0.000 1.090 42 T CB -0.163 68.824 68.868 0.199 0.000 0.922 42 T HN 0.706 nan 8.240 nan 0.000 0.521 43 G N 0.368 109.346 108.800 0.298 0.000 3.141 43 G HA2 0.279 4.237 3.960 -0.003 0.000 0.218 43 G HA3 0.279 4.237 3.960 -0.003 0.000 0.218 43 G C -0.373 174.613 174.900 0.143 0.000 1.170 43 G CA -0.344 44.848 45.100 0.153 0.000 0.769 43 G HN 0.407 nan 8.290 nan 0.000 0.546 44 D N -0.640 119.945 120.400 0.308 0.000 2.450 44 D HA 0.694 5.333 4.640 -0.003 0.000 0.238 44 D C -0.372 176.134 176.300 0.344 0.000 1.020 44 D CA -0.289 53.853 54.000 0.236 0.000 1.010 44 D CB 1.961 42.853 40.800 0.153 0.000 1.342 44 D HN 0.082 nan 8.370 nan 0.000 0.530 45 A N 0.408 123.332 122.820 0.172 0.000 2.355 45 A HA 0.739 5.057 4.320 -0.003 0.000 0.324 45 A C -1.620 176.124 177.584 0.267 0.000 1.117 45 A CA -0.477 51.746 52.037 0.311 0.000 0.785 45 A CB 0.848 19.955 19.000 0.178 0.000 1.254 45 A HN 0.471 nan 8.150 nan 0.000 0.453 46 Y N -0.198 120.411 120.300 0.515 0.000 2.553 46 Y HA 0.545 5.093 4.550 -0.003 0.000 0.347 46 Y C -0.257 175.951 175.900 0.514 0.000 1.019 46 Y CA -0.780 57.635 58.100 0.524 0.000 1.032 46 Y CB 2.509 41.360 38.460 0.651 0.000 1.284 46 Y HN 0.438 nan 8.280 nan 0.000 0.466 47 V N 4.275 124.587 119.914 0.662 0.000 2.448 47 V HA 0.490 4.608 4.120 -0.003 0.000 0.295 47 V C -0.764 175.751 176.094 0.702 0.000 1.025 47 V CA -0.670 62.005 62.300 0.626 0.000 0.859 47 V CB 1.333 33.430 31.823 0.457 0.000 0.988 47 V HN 0.477 nan 8.190 nan 0.000 0.431 48 I N 5.675 126.636 120.570 0.652 0.000 2.436 48 I HA 0.493 4.662 4.170 -0.003 0.000 0.289 48 I C -0.673 175.762 176.117 0.529 0.000 1.010 48 I CA -0.398 61.232 61.300 0.550 0.000 1.098 48 I CB 1.789 40.206 38.000 0.695 0.000 1.266 48 I HN 0.457 nan 8.210 nan 0.000 0.434 49 L N 6.871 128.329 121.223 0.390 0.000 2.305 49 L HA 0.586 4.924 4.340 -0.003 0.000 0.284 49 L C -0.493 176.473 176.870 0.159 0.000 1.013 49 L CA -0.605 54.444 54.840 0.348 0.000 0.819 49 L CB 0.923 43.227 42.059 0.409 0.000 1.227 49 L HN 0.432 nan 8.230 nan 0.000 0.417 50 K N 3.109 123.598 120.400 0.148 0.000 2.292 50 K HA 0.426 4.745 4.320 -0.003 0.000 0.270 50 K C -0.903 175.740 176.600 0.071 0.000 1.062 50 K CA -0.094 56.137 56.287 -0.093 0.000 0.916 50 K CB 0.551 32.793 32.500 -0.430 0.000 1.166 50 K HN 0.654 nan 8.250 nan 0.000 0.458 51 T N 4.132 118.723 114.554 0.061 0.000 2.794 51 T HA 0.230 4.579 4.350 -0.003 0.000 0.304 51 T C -0.313 174.351 174.700 -0.060 0.000 0.973 51 T CA -0.574 61.551 62.100 0.042 0.000 0.972 51 T CB 0.416 69.352 68.868 0.113 0.000 0.952 51 T HN 0.228 nan 8.240 nan 0.000 0.509 52 V N 4.005 123.872 119.914 -0.079 0.000 2.567 52 V HA 0.326 4.445 4.120 -0.003 0.000 0.289 52 V C 0.290 176.330 176.094 -0.090 0.000 1.049 52 V CA -0.734 61.524 62.300 -0.070 0.000 0.969 52 V CB 1.711 33.514 31.823 -0.033 0.000 0.995 52 V HN 0.761 nan 8.190 nan 0.000 0.471 53 Q N 3.735 123.496 119.800 -0.065 0.000 2.314 53 Q HA 0.435 4.774 4.340 -0.003 0.000 0.259 53 Q C -0.883 175.093 176.000 -0.041 0.000 0.951 53 Q CA -0.721 55.046 55.803 -0.060 0.000 0.909 53 Q CB 1.150 29.860 28.738 -0.046 0.000 1.236 53 Q HN 0.528 nan 8.270 nan 0.000 0.444 54 L N 3.334 124.534 121.223 -0.039 0.000 2.475 54 L HA 0.170 4.508 4.340 -0.003 0.000 0.250 54 L C 1.758 178.618 176.870 -0.017 0.000 1.224 54 L CA 0.533 55.360 54.840 -0.023 0.000 0.821 54 L CB -0.059 41.989 42.059 -0.019 0.000 1.141 54 L HN 0.842 nan 8.230 nan 0.000 0.494 55 R N 0.935 121.429 120.500 -0.011 0.000 2.117 55 R HA -0.220 4.119 4.340 -0.003 0.000 0.243 55 R C 1.250 177.544 176.300 -0.009 0.000 1.143 55 R CA 1.891 57.986 56.100 -0.008 0.000 0.968 55 R CB -0.771 29.526 30.300 -0.005 0.000 0.863 55 R HN 0.772 nan 8.270 nan 0.000 0.444 56 N N -0.082 118.613 118.700 -0.008 0.000 2.512 56 N HA 0.036 4.774 4.740 -0.003 0.000 0.183 56 N C 1.120 176.623 175.510 -0.012 0.000 1.073 56 N CA 0.904 53.950 53.050 -0.008 0.000 0.911 56 N CB 0.243 38.726 38.487 -0.006 0.000 0.964 56 N HN 0.507 nan 8.380 nan 0.000 0.447 57 G N -0.832 107.958 108.800 -0.017 0.000 2.141 57 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.242 57 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.242 57 G C -0.628 174.255 174.900 -0.029 0.000 0.982 57 G CA -0.131 44.956 45.100 -0.022 0.000 0.662 57 G HN 0.554 nan 8.290 nan 0.000 0.527 58 N N -0.004 118.677 118.700 -0.032 0.000 2.492 58 N HA 0.393 5.132 4.740 -0.003 0.000 0.260 58 N C 0.176 175.636 175.510 -0.083 0.000 1.215 58 N CA -0.675 52.348 53.050 -0.044 0.000 0.923 58 N CB 0.600 39.066 38.487 -0.034 0.000 1.092 58 N HN 0.094 nan 8.380 nan 0.000 0.448 59 L N 2.040 123.187 121.223 -0.126 0.000 2.426 59 L HA 0.107 4.445 4.340 -0.003 0.000 0.271 59 L C 0.288 176.938 176.870 -0.366 0.000 1.169 59 L CA 0.753 55.435 54.840 -0.264 0.000 0.836 59 L CB 0.570 42.441 42.059 -0.312 0.000 1.112 59 L HN 0.576 nan 8.230 nan 0.000 0.465 60 Q N 3.063 122.609 119.800 -0.423 0.000 2.305 60 Q HA 0.385 4.723 4.340 -0.003 0.000 0.271 60 Q C -2.013 173.809 176.000 -0.296 0.000 1.046 60 Q CA -0.632 55.000 55.803 -0.285 0.000 0.798 60 Q CB 1.526 30.209 28.738 -0.093 0.000 1.286 60 Q HN 0.570 nan 8.270 nan 0.000 0.435 61 Y N 1.933 122.284 120.300 0.085 0.000 2.350 61 Y HA 0.382 4.930 4.550 -0.003 0.000 0.338 61 Y C -0.967 175.022 175.900 0.148 0.000 0.961 61 Y CA -0.861 57.303 58.100 0.106 0.000 1.100 61 Y CB 2.068 40.583 38.460 0.092 0.000 1.179 61 Y HN 0.611 nan 8.280 nan 0.000 0.454 62 D N 3.174 123.799 120.400 0.376 0.000 2.505 62 D HA 0.440 5.079 4.640 -0.003 0.000 0.249 62 D C -1.585 174.970 176.300 0.424 0.000 1.082 62 D CA -0.446 53.797 54.000 0.405 0.000 0.839 62 D CB 2.086 43.211 40.800 0.541 0.000 1.317 62 D HN 0.179 nan 8.370 nan 0.000 0.497 63 L N 3.467 124.866 121.223 0.294 0.000 2.343 63 L HA 0.363 4.701 4.340 -0.003 0.000 0.278 63 L C -1.321 175.720 176.870 0.284 0.000 0.996 63 L CA -0.526 54.501 54.840 0.312 0.000 0.831 63 L CB 0.784 42.957 42.059 0.190 0.000 1.232 63 L HN 0.507 nan 8.230 nan 0.000 0.413 64 H N 5.201 124.569 119.070 0.497 0.000 2.489 64 H HA 0.369 4.923 4.556 -0.003 0.000 0.343 64 H C -1.273 174.312 175.328 0.428 0.000 1.086 64 H CA -0.382 55.916 56.048 0.416 0.000 1.198 64 H CB 1.483 31.502 29.762 0.429 0.000 1.490 64 H HN 0.609 nan 8.280 nan 0.000 0.504 65 Y N 0.259 120.722 120.300 0.271 0.000 2.352 65 Y HA 0.343 4.891 4.550 -0.003 0.000 0.339 65 Y C -0.914 175.097 175.900 0.185 0.000 0.992 65 Y CA -1.404 56.853 58.100 0.262 0.000 1.100 65 Y CB 1.167 39.742 38.460 0.192 0.000 1.192 65 Y HN 0.532 nan 8.280 nan 0.000 0.458 66 W N 6.904 128.250 121.300 0.077 0.000 2.417 66 W HA 0.664 5.323 4.660 -0.002 0.000 0.315 66 W C -2.016 174.522 176.519 0.032 0.000 1.045 66 W CA -1.245 56.019 57.345 -0.136 0.000 1.221 66 W CB 1.304 30.595 29.460 -0.283 0.000 1.309 66 W HN 0.596 nan 8.180 nan 0.000 0.453 67 L N 7.486 128.294 121.223 -0.691 0.000 2.276 67 L HA 0.478 4.817 4.340 -0.003 0.000 0.286 67 L C 1.039 177.271 176.870 -1.063 0.000 1.024 67 L CA -0.978 53.529 54.840 -0.555 0.000 0.826 67 L CB 0.751 42.606 42.059 -0.339 0.000 1.211 67 L HN 0.664 nan 8.230 nan 0.000 0.422 68 G N 1.256 109.586 108.800 -0.784 0.000 2.432 68 G HA2 -0.100 3.858 3.960 -0.003 0.000 0.239 68 G HA3 -0.100 3.858 3.960 -0.003 0.000 0.239 68 G C 0.812 175.527 174.900 -0.308 0.000 1.291 68 G CA -0.186 44.584 45.100 -0.550 0.000 0.863 68 G HN 0.800 nan 8.290 nan 0.000 0.560 69 N N 0.919 119.468 118.700 -0.252 0.000 2.132 69 N HA -0.172 4.566 4.740 -0.003 0.000 0.191 69 N C 1.666 177.134 175.510 -0.069 0.000 1.015 69 N CA 2.023 54.991 53.050 -0.137 0.000 0.864 69 N CB 0.097 38.532 38.487 -0.087 0.000 1.006 69 N HN 0.624 nan 8.380 nan 0.000 0.430 70 E N -0.796 119.387 120.200 -0.028 0.000 2.501 70 E HA 0.168 4.517 4.350 -0.003 0.000 0.200 70 E C -0.155 176.447 176.600 0.003 0.000 1.016 70 E CA -0.269 56.132 56.400 0.001 0.000 0.921 70 E CB -0.017 29.701 29.700 0.030 0.000 1.034 70 E HN 0.478 nan 8.360 nan 0.000 0.468 71 C N 1.028 120.322 119.300 -0.010 0.000 2.662 71 C HA 0.472 4.930 4.460 -0.003 0.000 0.420 71 C C 1.109 176.086 174.990 -0.023 0.000 1.314 71 C CA -1.353 57.659 59.018 -0.010 0.000 1.963 71 C CB -0.077 27.662 27.740 -0.002 0.000 2.686 71 C HN 0.337 nan 8.230 nan 0.000 0.609 72 S N 2.174 117.853 115.700 -0.035 0.000 2.614 72 S HA 0.134 4.602 4.470 -0.003 0.000 0.265 72 S C 0.880 175.464 174.600 -0.027 0.000 1.303 72 S CA -0.101 58.089 58.200 -0.016 0.000 1.000 72 S CB 0.804 63.982 63.200 -0.037 0.000 0.935 72 S HN 0.974 nan 8.310 nan 0.000 0.551 73 Q N 0.982 120.819 119.800 0.062 0.000 2.135 73 Q HA -0.237 4.102 4.340 -0.003 0.000 0.204 73 Q C 1.620 177.609 176.000 -0.019 0.000 0.981 73 Q CA 2.049 57.905 55.803 0.089 0.000 0.856 73 Q CB -0.325 28.553 28.738 0.233 0.000 0.902 73 Q HN 0.930 nan 8.270 nan 0.000 0.425 74 D N -0.394 119.821 120.400 -0.308 0.000 2.144 74 D HA -0.221 4.417 4.640 -0.003 0.000 0.199 74 D C 1.243 177.325 176.300 -0.365 0.000 0.984 74 D CA 1.285 54.941 54.000 -0.574 0.000 0.834 74 D CB -0.277 39.628 40.800 -1.493 0.000 0.955 74 D HN 0.452 nan 8.370 nan 0.000 0.465 75 E N 0.679 120.691 120.200 -0.314 0.000 2.047 75 E HA -0.132 4.217 4.350 -0.003 0.000 0.191 75 E C 2.484 179.054 176.600 -0.050 0.000 0.987 75 E CA 1.619 57.913 56.400 -0.177 0.000 0.799 75 E CB 0.015 29.630 29.700 -0.141 0.000 0.752 75 E HN 0.433 nan 8.360 nan 0.000 0.449 76 S N 0.259 115.942 115.700 -0.029 0.000 2.387 76 S HA -0.064 4.405 4.470 -0.003 0.000 0.226 76 S C 2.233 176.847 174.600 0.024 0.000 1.026 76 S CA 0.886 59.105 58.200 0.030 0.000 0.972 76 S CB -0.645 62.566 63.200 0.018 0.000 0.814 76 S HN 0.304 nan 8.310 nan 0.000 0.477 77 G N 1.573 110.365 108.800 -0.014 0.000 2.418 77 G HA2 0.045 4.003 3.960 -0.003 0.000 0.217 77 G HA3 0.045 4.003 3.960 -0.003 0.000 0.217 77 G C 1.641 176.485 174.900 -0.094 0.000 1.158 77 G CA 0.857 45.937 45.100 -0.034 0.000 0.771 77 G HN 0.777 nan 8.290 nan 0.000 0.545 78 A N 1.007 123.768 122.820 -0.099 0.000 1.897 78 A HA 0.401 4.719 4.320 -0.003 0.000 0.215 78 A C 2.801 180.311 177.584 -0.124 0.000 1.181 78 A CA 1.956 53.867 52.037 -0.209 0.000 0.620 78 A CB -0.701 18.241 19.000 -0.096 0.000 0.821 78 A HN 0.713 nan 8.150 nan 0.000 0.443 79 A N 0.138 122.990 122.820 0.053 0.000 1.877 79 A HA 0.137 4.456 4.320 -0.003 0.000 0.216 79 A C 2.519 180.035 177.584 -0.114 0.000 1.186 79 A CA 2.156 54.284 52.037 0.151 0.000 0.620 79 A CB -1.121 18.039 19.000 0.266 0.000 0.822 79 A HN 1.064 nan 8.150 nan 0.000 0.443 80 A N 0.018 122.656 122.820 -0.303 0.000 1.873 80 A HA -0.178 4.140 4.320 -0.003 0.000 0.218 80 A C 2.150 179.516 177.584 -0.363 0.000 1.193 80 A CA 1.847 53.520 52.037 -0.606 0.000 0.629 80 A CB -0.679 18.121 19.000 -0.334 0.000 0.826 80 A HN 0.524 nan 8.150 nan 0.000 0.447 81 I N -2.078 118.339 120.570 -0.255 0.000 2.286 81 I HA -0.179 3.990 4.170 -0.003 0.000 0.245 81 I C 2.271 178.303 176.117 -0.140 0.000 1.104 81 I CA 1.071 62.236 61.300 -0.225 0.000 1.397 81 I CB -0.408 37.416 38.000 -0.294 0.000 1.072 81 I HN 0.342 nan 8.210 nan 0.000 0.417 82 F N 0.849 120.755 119.950 -0.074 0.000 2.202 82 F HA -0.259 4.267 4.527 -0.002 0.000 0.301 82 F C 2.673 178.414 175.800 -0.099 0.000 1.082 82 F CA 1.293 59.267 58.000 -0.044 0.000 1.313 82 F CB -0.610 38.358 39.000 -0.054 0.000 1.024 82 F HN 0.036 nan 8.300 nan 0.000 0.495 83 T N -0.283 114.286 114.554 0.026 0.000 2.708 83 T HA -0.148 4.201 4.350 -0.003 0.000 0.266 83 T C 2.121 176.786 174.700 -0.059 0.000 1.037 83 T CA 1.322 63.393 62.100 -0.047 0.000 1.146 83 T CB -0.454 68.316 68.868 -0.164 0.000 0.865 83 T HN 0.014 nan 8.240 nan 0.000 0.435 84 V N 1.602 121.475 119.914 -0.069 0.000 2.295 84 V HA -0.214 3.904 4.120 -0.003 0.000 0.246 84 V C 2.613 178.714 176.094 0.011 0.000 1.049 84 V CA 1.653 63.929 62.300 -0.041 0.000 1.024 84 V CB -0.703 31.087 31.823 -0.055 0.000 0.648 84 V HN 0.520 nan 8.190 nan 0.000 0.447 85 Q N -0.586 119.258 119.800 0.073 0.000 2.050 85 Q HA -0.178 4.160 4.340 -0.003 0.000 0.202 85 Q C 2.398 178.488 176.000 0.150 0.000 0.980 85 Q CA 1.594 57.517 55.803 0.201 0.000 0.840 85 Q CB -0.251 28.714 28.738 0.378 0.000 0.898 85 Q HN 0.522 nan 8.270 nan 0.000 0.424 86 L N 0.830 121.941 121.223 -0.187 0.000 2.046 86 L HA -0.228 4.110 4.340 -0.003 0.000 0.208 86 L C 2.138 178.869 176.870 -0.231 0.000 1.077 86 L CA 1.444 55.911 54.840 -0.622 0.000 0.747 86 L CB -0.313 41.307 42.059 -0.732 0.000 0.896 86 L HN 0.312 nan 8.230 nan 0.000 0.432 87 D N 0.061 120.390 120.400 -0.119 0.000 2.084 87 D HA -0.230 4.408 4.640 -0.003 0.000 0.194 87 D C 1.709 177.995 176.300 -0.023 0.000 0.990 87 D CA 1.488 55.448 54.000 -0.067 0.000 0.826 87 D CB -0.014 40.765 40.800 -0.035 0.000 0.971 87 D HN 0.264 nan 8.370 nan 0.000 0.453 88 D N -0.842 119.570 120.400 0.019 0.000 2.133 88 D HA -0.218 4.420 4.640 -0.003 0.000 0.195 88 D C 1.898 178.234 176.300 0.060 0.000 0.997 88 D CA 0.828 54.854 54.000 0.044 0.000 0.840 88 D CB -0.660 40.185 40.800 0.075 0.000 0.947 88 D HN 0.400 nan 8.370 nan 0.000 0.452 89 Y N 0.864 121.156 120.300 -0.014 0.000 2.224 89 Y HA -0.077 4.471 4.550 -0.003 0.000 0.289 89 Y C 1.689 177.555 175.900 -0.055 0.000 1.146 89 Y CA 1.126 59.231 58.100 0.009 0.000 1.182 89 Y CB -0.082 38.418 38.460 0.067 0.000 0.983 89 Y HN -0.084 nan 8.280 nan 0.000 0.524 90 L N 1.304 122.495 121.223 -0.053 0.000 2.737 90 L HA 0.097 4.435 4.340 -0.003 0.000 0.236 90 L C -0.123 176.696 176.870 -0.086 0.000 1.219 90 L CA 0.313 55.066 54.840 -0.146 0.000 1.021 90 L CB -0.983 40.881 42.059 -0.325 0.000 1.291 90 L HN 0.346 nan 8.230 nan 0.000 0.470 91 N N -0.038 118.613 118.700 -0.083 0.000 2.725 91 N HA -0.234 4.504 4.740 -0.003 0.000 0.249 91 N C 1.020 176.528 175.510 -0.003 0.000 1.103 91 N CA 0.615 53.642 53.050 -0.039 0.000 0.707 91 N CB -1.349 37.121 38.487 -0.028 0.000 1.043 91 N HN 0.592 nan 8.380 nan 0.000 0.553 92 G N -0.906 107.892 108.800 -0.003 0.000 2.148 92 G HA2 -0.411 3.547 3.960 -0.003 0.000 0.254 92 G HA3 -0.411 3.547 3.960 -0.003 0.000 0.254 92 G C 0.793 175.716 174.900 0.038 0.000 0.981 92 G CA 0.667 45.775 45.100 0.012 0.000 0.670 92 G HN 0.571 nan 8.290 nan 0.000 0.528 93 R N 0.106 120.647 120.500 0.068 0.000 2.300 93 R HA 0.498 4.836 4.340 -0.003 0.000 0.199 93 R C 1.438 177.854 176.300 0.194 0.000 0.920 93 R CA 0.642 56.827 56.100 0.142 0.000 1.046 93 R CB 0.389 30.829 30.300 0.233 0.000 0.984 93 R HN 0.556 nan 8.270 nan 0.000 0.493 94 A N 1.282 124.179 122.820 0.130 0.000 2.328 94 A HA 0.382 4.701 4.320 -0.003 0.000 0.284 94 A C 0.100 177.730 177.584 0.077 0.000 1.160 94 A CA -0.493 51.635 52.037 0.152 0.000 0.818 94 A CB 0.740 19.785 19.000 0.075 0.000 1.087 94 A HN -0.010 nan 8.150 nan 0.000 0.504 95 V N 3.830 123.790 119.914 0.076 0.000 2.488 95 V HA 0.118 4.236 4.120 -0.003 0.000 0.277 95 V C 0.439 176.396 176.094 -0.229 0.000 1.046 95 V CA -0.062 62.196 62.300 -0.069 0.000 0.986 95 V CB 0.547 32.350 31.823 -0.033 0.000 0.989 95 V HN 0.963 nan 8.190 nan 0.000 0.475 96 Q N 4.199 123.832 119.800 -0.278 0.000 2.235 96 Q HA 0.481 4.820 4.340 -0.003 0.000 0.250 96 Q C -0.873 174.853 176.000 -0.456 0.000 0.909 96 Q CA -0.403 55.283 55.803 -0.195 0.000 0.910 96 Q CB 1.276 30.005 28.738 -0.016 0.000 1.223 96 Q HN 0.736 nan 8.270 nan 0.000 0.432 97 H N 1.368 120.427 119.070 -0.018 0.000 2.877 97 H HA 0.265 4.820 4.556 -0.003 0.000 0.347 97 H C -1.043 174.114 175.328 -0.284 0.000 1.042 97 H CA -0.651 55.319 56.048 -0.130 0.000 1.276 97 H CB 1.684 31.285 29.762 -0.267 0.000 1.681 97 H HN 0.475 nan 8.280 nan 0.000 0.521 98 R N 2.490 122.798 120.500 -0.318 0.000 2.234 98 R HA 0.139 4.478 4.340 -0.003 0.000 0.324 98 R C -0.737 175.293 176.300 -0.450 0.000 1.054 98 R CA -0.338 55.280 56.100 -0.803 0.000 0.912 98 R CB 0.565 30.555 30.300 -0.516 0.000 1.030 98 R HN 0.544 nan 8.270 nan 0.000 0.455 99 E N 4.218 124.108 120.200 -0.516 0.000 2.165 99 E HA 0.226 4.575 4.350 -0.003 0.000 0.266 99 E C -1.015 175.280 176.600 -0.507 0.000 0.889 99 E CA -0.725 55.426 56.400 -0.415 0.000 0.756 99 E CB 2.321 31.656 29.700 -0.609 0.000 1.131 99 E HN 0.277 nan 8.360 nan 0.000 0.411 100 V N 2.914 122.606 119.914 -0.370 0.000 2.435 100 V HA 0.130 4.248 4.120 -0.003 0.000 0.290 100 V C 0.478 176.361 176.094 -0.353 0.000 1.030 100 V CA -0.793 61.249 62.300 -0.430 0.000 0.881 100 V CB 1.741 33.418 31.823 -0.243 0.000 0.983 100 V HN 0.642 nan 8.190 nan 0.000 0.445 101 Q N 3.054 122.457 119.800 -0.662 0.000 2.398 101 Q HA 0.145 4.483 4.340 -0.003 0.000 0.329 101 Q C 1.185 177.165 176.000 -0.034 0.000 1.079 101 Q CA 1.400 56.977 55.803 -0.377 0.000 1.041 101 Q CB 0.128 28.512 28.738 -0.591 0.000 1.084 101 Q HN 1.258 nan 8.270 nan 0.000 0.386 102 G N 3.440 112.303 108.800 0.105 0.000 2.199 102 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.254 102 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.254 102 G C 0.071 174.694 174.900 -0.461 0.000 0.982 102 G CA 0.203 45.254 45.100 -0.083 0.000 0.632 102 G HN 0.644 nan 8.290 nan 0.000 0.529 103 F N 1.322 121.287 119.950 0.025 0.000 2.802 103 F HA 0.395 4.920 4.527 -0.002 0.000 0.346 103 F C 0.444 176.242 175.800 -0.004 0.000 1.229 103 F CA -0.755 57.243 58.000 -0.003 0.000 1.142 103 F CB 0.630 39.599 39.000 -0.051 0.000 1.146 103 F HN 0.030 nan 8.300 nan 0.000 0.510 104 E N 0.815 121.107 120.200 0.153 0.000 2.398 104 E HA 0.220 4.568 4.350 -0.003 0.000 0.263 104 E C 0.575 177.245 176.600 0.116 0.000 1.046 104 E CA -0.153 56.325 56.400 0.130 0.000 0.908 104 E CB 0.421 30.293 29.700 0.286 0.000 0.963 104 E HN 0.226 nan 8.360 nan 0.000 0.431 105 S N 1.581 117.333 115.700 0.086 0.000 2.558 105 S HA 0.098 4.566 4.470 -0.003 0.000 0.288 105 S C 1.240 175.875 174.600 0.058 0.000 1.318 105 S CA -0.219 58.021 58.200 0.068 0.000 1.056 105 S CB 1.203 64.433 63.200 0.050 0.000 0.853 105 S HN 0.634 nan 8.310 nan 0.000 0.505 106 A N 3.514 126.349 122.820 0.025 0.000 1.948 106 A HA -0.083 4.235 4.320 -0.003 0.000 0.220 106 A C 2.317 179.860 177.584 -0.070 0.000 1.177 106 A CA 2.263 54.296 52.037 -0.007 0.000 0.636 106 A CB -1.923 17.075 19.000 -0.003 0.000 0.815 106 A HN 0.937 nan 8.150 nan 0.000 0.449 107 T N -0.864 113.636 114.554 -0.091 0.000 2.622 107 T HA -0.185 4.163 4.350 -0.003 0.000 0.266 107 T C 1.619 175.947 174.700 -0.620 0.000 1.047 107 T CA 1.716 63.688 62.100 -0.214 0.000 1.159 107 T CB -0.460 68.337 68.868 -0.119 0.000 0.863 107 T HN 0.494 nan 8.240 nan 0.000 0.422 108 F N 1.660 121.146 119.950 -0.772 0.000 2.095 108 F HA -0.068 4.458 4.527 -0.002 0.000 0.298 108 F C 2.008 177.524 175.800 -0.473 0.000 1.104 108 F CA 1.198 58.593 58.000 -1.007 0.000 1.232 108 F CB -0.540 38.161 39.000 -0.499 0.000 0.987 108 F HN 0.049 nan 8.300 nan 0.000 0.475 109 L N -0.075 121.094 121.223 -0.091 0.000 2.079 109 L HA -0.178 4.161 4.340 -0.003 0.000 0.210 109 L C 2.810 179.642 176.870 -0.063 0.000 1.081 109 L CA 1.287 56.112 54.840 -0.025 0.000 0.752 109 L CB -1.666 40.412 42.059 0.033 0.000 0.896 109 L HN 0.341 nan 8.230 nan 0.000 0.433 110 G N -0.780 107.930 108.800 -0.151 0.000 2.517 110 G HA2 -0.303 3.656 3.960 -0.003 0.000 0.222 110 G HA3 -0.303 3.656 3.960 -0.003 0.000 0.222 110 G C 1.246 176.103 174.900 -0.071 0.000 1.109 110 G CA 0.614 45.652 45.100 -0.103 0.000 0.746 110 G HN 0.300 nan 8.290 nan 0.000 0.576 111 Y N -0.389 119.714 120.300 -0.328 0.000 2.497 111 Y HA 0.197 4.745 4.550 -0.003 0.000 0.292 111 Y C 0.464 175.917 175.900 -0.744 0.000 1.137 111 Y CA -0.815 56.907 58.100 -0.629 0.000 1.285 111 Y CB -0.477 37.346 38.460 -1.061 0.000 0.991 111 Y HN 0.115 nan 8.280 nan 0.000 0.556 112 F N -0.332 119.565 119.950 -0.088 0.000 2.375 112 F HA 0.354 4.879 4.527 -0.003 0.000 0.361 112 F C 1.110 176.857 175.800 -0.088 0.000 1.117 112 F CA -0.991 56.944 58.000 -0.108 0.000 1.037 112 F CB 1.395 40.296 39.000 -0.165 0.000 1.192 112 F HN -0.359 nan 8.300 nan 0.000 0.452 113 K N 0.641 121.068 120.400 0.045 0.000 2.167 113 K HA -0.068 4.250 4.320 -0.003 0.000 0.203 113 K C 1.637 178.240 176.600 0.005 0.000 1.052 113 K CA 1.053 57.342 56.287 0.004 0.000 0.956 113 K CB 0.147 32.633 32.500 -0.023 0.000 0.735 113 K HN 0.554 nan 8.250 nan 0.000 0.451 114 S N -0.296 115.410 115.700 0.011 0.000 2.622 114 S HA 0.284 4.753 4.470 -0.003 0.000 0.236 114 S C 0.363 174.947 174.600 -0.026 0.000 0.956 114 S CA -0.179 58.013 58.200 -0.013 0.000 0.971 114 S CB -0.047 63.136 63.200 -0.027 0.000 0.782 114 S HN 0.318 nan 8.310 nan 0.000 0.468 115 G N 1.615 110.413 108.800 -0.004 0.000 2.977 115 G HA2 -0.029 3.929 3.960 -0.003 0.000 0.686 115 G HA3 -0.029 3.929 3.960 -0.003 0.000 0.686 115 G C -0.512 174.319 174.900 -0.114 0.000 1.088 115 G CA -0.483 44.589 45.100 -0.047 0.000 0.845 115 G HN 1.265 nan 8.290 nan 0.000 0.565 116 L N -0.024 121.078 121.223 -0.201 0.000 2.464 116 L HA 0.877 5.215 4.340 -0.003 0.000 0.264 116 L C 0.489 177.142 176.870 -0.362 0.000 1.199 116 L CA -0.427 54.178 54.840 -0.390 0.000 0.818 116 L CB 0.790 42.481 42.059 -0.614 0.000 1.102 116 L HN 0.773 nan 8.230 nan 0.000 0.473 117 K N 1.512 121.703 120.400 -0.347 0.000 2.375 117 K HA 0.457 4.775 4.320 -0.003 0.000 0.249 117 K C -1.637 174.860 176.600 -0.172 0.000 0.942 117 K CA -0.731 55.364 56.287 -0.320 0.000 0.806 117 K CB 1.411 33.777 32.500 -0.223 0.000 1.227 117 K HN 0.747 nan 8.250 nan 0.000 0.430 118 Y N 2.220 122.505 120.300 -0.025 0.000 2.361 118 Y HA 0.341 4.889 4.550 -0.003 0.000 0.332 118 Y C 0.142 176.055 175.900 0.021 0.000 1.101 118 Y CA -0.943 57.186 58.100 0.048 0.000 1.137 118 Y CB 1.776 40.315 38.460 0.131 0.000 1.207 118 Y HN 0.432 nan 8.280 nan 0.000 0.463 119 K N 1.627 122.159 120.400 0.221 0.000 2.527 119 K HA 0.482 4.800 4.320 -0.003 0.000 0.260 119 K C -1.619 175.155 176.600 0.289 0.000 0.937 119 K CA -1.249 55.126 56.287 0.146 0.000 0.826 119 K CB 2.089 34.563 32.500 -0.042 0.000 1.359 119 K HN 0.340 nan 8.250 nan 0.000 0.434 120 K N 1.062 121.632 120.400 0.283 0.000 2.154 120 K HA 0.487 4.806 4.320 -0.003 0.000 0.264 120 K C 0.486 177.320 176.600 0.391 0.000 1.008 120 K CA 0.868 57.328 56.287 0.288 0.000 0.937 120 K CB 1.198 33.808 32.500 0.183 0.000 1.002 120 K HN 0.991 nan 8.250 nan 0.000 0.469 121 G N -0.097 108.861 108.800 0.263 0.000 2.472 121 G HA2 0.204 4.162 3.960 -0.003 0.000 0.205 121 G HA3 0.204 4.162 3.960 -0.003 0.000 0.205 121 G C -0.023 174.756 174.900 -0.202 0.000 1.270 121 G CA 0.016 45.160 45.100 0.073 0.000 0.974 121 G HN 1.091 nan 8.290 nan 0.000 0.542 122 G N -2.639 105.699 108.800 -0.771 0.000 2.298 122 G HA2 0.456 4.414 3.960 -0.003 0.000 0.309 122 G HA3 0.456 4.414 3.960 -0.003 0.000 0.309 122 G C -0.138 174.434 174.900 -0.547 0.000 1.279 122 G CA 0.664 45.066 45.100 -1.164 0.000 1.042 122 G HN 2.179 nan 8.290 nan 0.000 0.480 123 V N 1.190 120.883 119.914 -0.368 0.000 2.649 123 V HA 0.631 4.750 4.120 -0.003 0.000 0.292 123 V C 1.216 177.214 176.094 -0.159 0.000 1.055 123 V CA 0.703 62.878 62.300 -0.208 0.000 1.023 123 V CB 0.783 32.517 31.823 -0.148 0.000 0.992 123 V HN 2.258 nan 8.190 nan 0.000 0.480 124 A N 4.938 127.685 122.820 -0.123 0.000 2.386 124 A HA 0.469 4.787 4.320 -0.003 0.000 0.248 124 A C 0.670 178.176 177.584 -0.129 0.000 1.082 124 A CA 0.519 52.496 52.037 -0.099 0.000 0.789 124 A CB 0.304 19.265 19.000 -0.064 0.000 1.025 124 A HN 1.335 nan 8.150 nan 0.000 0.490 125 S N 0.467 116.094 115.700 -0.121 0.000 2.558 125 S HA 0.219 4.687 4.470 -0.003 0.000 0.291 125 S C 1.441 175.908 174.600 -0.222 0.000 1.306 125 S CA 0.223 58.306 58.200 -0.196 0.000 1.056 125 S CB 0.372 63.521 63.200 -0.085 0.000 0.836 125 S HN 1.269 nan 8.310 nan 0.000 0.504 126 G N 3.889 112.396 108.800 -0.488 0.000 2.650 126 G HA2 0.106 4.064 3.960 -0.003 0.000 0.214 126 G HA3 0.106 4.064 3.960 -0.003 0.000 0.214 126 G C 0.467 175.402 174.900 0.059 0.000 1.136 126 G CA -0.320 44.544 45.100 -0.395 0.000 0.789 126 G HN 0.658 nan 8.290 nan 0.000 0.536 127 F N 0.000 119.971 119.950 0.034 0.000 2.286 127 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 127 F CA 0.000 58.093 58.000 0.154 0.000 1.383 127 F CB 0.000 39.052 39.000 0.086 0.000 1.145 127 F HN 0.000 nan 8.300 nan 0.000 0.574