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 3kiw_1_U DATA FIRST_RESID 2 DATA SEQUENCE PRAKTGVVRR RKHKKILKLA KGYWGLRSKS FRKARETLFA AGNYAYAHRK DATA SEQUENCE RRKRDFRRLW IVRINAACRQ HGLNYSTFIH GLKKAGIEVD RKNLADLAVR DATA SEQUENCE EPQVFAELVE RAKAAQG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.299 177.300 -0.001 0.000 1.155 2 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 2 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 3 R N 1.844 122.343 120.500 -0.001 0.000 2.235 3 R HA 0.673 5.013 4.340 0.000 0.000 0.338 3 R C -0.207 176.092 176.300 -0.001 0.000 1.087 3 R CA -0.176 55.924 56.100 -0.001 0.000 0.948 3 R CB 0.256 30.556 30.300 -0.000 0.000 1.099 3 R HN 0.506 nan 8.270 nan 0.000 0.483 4 A N 6.492 129.311 122.820 -0.002 0.000 2.807 4 A HA 0.174 4.494 4.320 0.000 0.000 0.307 4 A C -0.059 177.524 177.584 -0.002 0.000 1.532 4 A CA -0.697 51.338 52.037 -0.002 0.000 1.215 4 A CB -0.309 18.689 19.000 -0.003 0.000 1.127 4 A HN 0.884 nan 8.150 nan 0.000 0.543 5 K N 0.692 121.091 120.400 -0.001 0.000 2.187 5 K HA 0.245 4.565 4.320 0.000 0.000 0.247 5 K C 0.740 177.339 176.600 -0.002 0.000 1.019 5 K CA 0.066 56.352 56.287 -0.001 0.000 0.893 5 K CB 0.023 32.523 32.500 0.000 0.000 1.025 5 K HN 0.192 nan 8.250 nan 0.000 0.500 6 T N 0.354 114.908 114.554 -0.001 0.000 2.665 6 T HA -0.169 4.181 4.350 0.000 0.000 0.268 6 T C 1.466 176.164 174.700 -0.002 0.000 1.035 6 T CA 2.056 64.154 62.100 -0.002 0.000 1.151 6 T CB -0.927 67.941 68.868 0.001 0.000 0.862 6 T HN 0.950 nan 8.240 nan 0.000 0.438 7 G N -0.103 108.698 108.800 0.000 0.000 5.206 7 G HA2 -0.377 3.583 3.960 0.000 0.000 0.328 7 G HA3 -0.377 3.583 3.960 0.000 0.000 0.328 7 G C 1.224 176.126 174.900 0.002 0.000 1.382 7 G CA 1.351 46.451 45.100 0.000 0.000 0.994 7 G HN 1.184 nan 8.290 nan 0.000 0.800 8 V N -0.779 119.135 119.914 -0.000 0.000 3.119 8 V HA 0.250 4.370 4.120 0.000 0.000 0.245 8 V C 2.500 178.593 176.094 -0.003 0.000 1.598 8 V CA 1.694 63.995 62.300 0.001 0.000 1.116 8 V CB 0.028 31.851 31.823 0.001 0.000 0.981 8 V HN 1.073 nan 8.190 nan 0.000 0.430 9 V N 1.588 121.497 119.914 -0.009 0.000 2.295 9 V HA -0.434 3.686 4.120 0.000 0.000 0.262 9 V C 2.585 178.662 176.094 -0.029 0.000 1.098 9 V CA 3.358 65.647 62.300 -0.017 0.000 1.095 9 V CB -1.207 30.604 31.823 -0.019 0.000 0.704 9 V HN 0.690 nan 8.190 nan 0.000 0.454 10 R N -0.324 120.160 120.500 -0.028 0.000 2.055 10 R HA -0.124 4.216 4.340 0.000 0.000 0.226 10 R C 2.623 178.916 176.300 -0.011 0.000 1.135 10 R CA 1.515 57.585 56.100 -0.051 0.000 0.959 10 R CB -0.308 29.974 30.300 -0.030 0.000 0.854 10 R HN 0.556 nan 8.270 nan 0.000 0.431 11 R N 0.463 120.983 120.500 0.033 0.000 2.113 11 R HA -0.206 4.134 4.340 0.000 0.000 0.244 11 R C 2.112 178.444 176.300 0.054 0.000 1.142 11 R CA 1.781 57.920 56.100 0.065 0.000 0.953 11 R CB -0.212 30.111 30.300 0.038 0.000 0.860 11 R HN 0.131 nan 8.270 nan 0.000 0.438 12 R N 0.912 121.423 120.500 0.018 0.000 2.113 12 R HA -0.142 4.198 4.340 0.000 0.000 0.231 12 R C 2.116 178.419 176.300 0.006 0.000 1.129 12 R CA 1.716 57.822 56.100 0.009 0.000 0.915 12 R CB -0.818 29.479 30.300 -0.005 0.000 0.837 12 R HN 0.271 nan 8.270 nan 0.000 0.430 13 K N 0.289 120.671 120.400 -0.031 0.000 2.189 13 K HA -0.202 4.118 4.320 0.000 0.000 0.207 13 K C 2.130 178.706 176.600 -0.040 0.000 1.046 13 K CA 1.604 57.850 56.287 -0.069 0.000 0.928 13 K CB -0.679 31.731 32.500 -0.151 0.000 0.720 13 K HN 0.584 nan 8.250 nan 0.000 0.458 14 H N 0.696 119.756 119.070 -0.016 0.000 2.329 14 H HA 0.008 4.564 4.556 0.000 0.000 0.306 14 H C 2.199 177.512 175.328 -0.026 0.000 1.062 14 H CA 1.247 57.282 56.048 -0.022 0.000 1.364 14 H CB 0.234 29.985 29.762 -0.019 0.000 1.409 14 H HN 0.247 nan 8.280 nan 0.000 0.519 15 K N 1.289 121.757 120.400 0.113 0.000 2.280 15 K HA -0.167 4.153 4.320 0.000 0.000 0.202 15 K C 1.937 178.550 176.600 0.023 0.000 1.047 15 K CA 1.376 57.688 56.287 0.041 0.000 0.942 15 K CB -0.050 32.464 32.500 0.022 0.000 0.739 15 K HN 0.172 nan 8.250 nan 0.000 0.457 16 K N 1.377 121.794 120.400 0.029 0.000 2.280 16 K HA -0.096 4.224 4.320 0.000 0.000 0.202 16 K C 1.664 178.268 176.600 0.006 0.000 1.047 16 K CA 1.103 57.396 56.287 0.010 0.000 0.942 16 K CB 0.041 32.544 32.500 0.005 0.000 0.739 16 K HN 0.321 nan 8.250 nan 0.000 0.457 17 I N 0.211 120.794 120.570 0.021 0.000 3.172 17 I HA -0.111 4.059 4.170 0.000 0.000 0.278 17 I C 1.806 177.908 176.117 -0.024 0.000 1.174 17 I CA 0.092 61.394 61.300 0.004 0.000 1.445 17 I CB 0.111 38.126 38.000 0.025 0.000 1.175 17 I HN 0.055 nan 8.210 nan 0.000 0.447 18 L N 1.173 122.384 121.223 -0.020 0.000 2.261 18 L HA -0.228 4.112 4.340 0.000 0.000 0.216 18 L C 2.510 179.332 176.870 -0.081 0.000 1.114 18 L CA 1.311 56.120 54.840 -0.052 0.000 0.777 18 L CB -0.549 41.482 42.059 -0.048 0.000 0.910 18 L HN 0.260 nan 8.230 nan 0.000 0.440 19 K N 0.330 120.692 120.400 -0.063 0.000 2.103 19 K HA -0.143 4.177 4.320 0.000 0.000 0.204 19 K C 2.101 178.636 176.600 -0.108 0.000 1.052 19 K CA 0.894 57.137 56.287 -0.073 0.000 0.945 19 K CB 0.174 32.648 32.500 -0.044 0.000 0.722 19 K HN 0.191 nan 8.250 nan 0.000 0.443 20 L N 0.657 121.819 121.223 -0.101 0.000 2.093 20 L HA -0.065 4.275 4.340 0.000 0.000 0.208 20 L C 2.364 179.055 176.870 -0.298 0.000 1.085 20 L CA 1.616 56.383 54.840 -0.122 0.000 0.755 20 L CB -1.177 40.852 42.059 -0.050 0.000 0.904 20 L HN 0.235 nan 8.230 nan 0.000 0.435 21 A N -1.017 121.599 122.820 -0.340 0.000 2.235 21 A HA -0.047 4.273 4.320 0.000 0.000 0.208 21 A C 0.982 178.113 177.584 -0.755 0.000 1.172 21 A CA 0.083 51.688 52.037 -0.721 0.000 0.786 21 A CB -0.308 18.588 19.000 -0.174 0.000 0.804 21 A HN 0.089 nan 8.150 nan 0.000 0.479 22 K N -0.116 120.027 120.400 -0.429 0.000 2.511 22 K HA 0.187 4.507 4.320 0.000 0.000 0.280 22 K C 1.295 177.728 176.600 -0.279 0.000 1.008 22 K CA 1.141 57.268 56.287 -0.266 0.000 1.050 22 K CB 0.160 32.563 32.500 -0.160 0.000 0.889 22 K HN 0.754 nan 8.250 nan 0.000 0.484 23 G N 2.720 111.449 108.800 -0.119 0.000 2.234 23 G HA2 -0.277 3.683 3.960 0.000 0.000 0.235 23 G HA3 -0.277 3.683 3.960 0.000 0.000 0.235 23 G C 0.272 175.284 174.900 0.187 0.000 0.997 23 G CA -0.149 44.956 45.100 0.008 0.000 0.623 23 G HN 0.605 nan 8.290 nan 0.000 0.514 24 Y N -0.252 120.083 120.300 0.059 0.000 2.511 24 Y HA 0.258 4.808 4.550 0.000 0.000 0.347 24 Y C 1.164 177.150 175.900 0.143 0.000 1.257 24 Y CA -0.737 57.425 58.100 0.104 0.000 1.469 24 Y CB 0.444 38.951 38.460 0.079 0.000 1.353 24 Y HN 0.283 nan 8.280 nan 0.000 0.617 25 W N 3.273 124.669 121.300 0.160 0.000 2.303 25 W HA 0.273 4.933 4.660 -0.000 0.000 0.318 25 W C 0.497 177.053 176.519 0.061 0.000 1.362 25 W CA 0.552 57.946 57.345 0.081 0.000 1.234 25 W CB -0.070 29.415 29.460 0.042 0.000 1.248 25 W HN 0.894 nan 8.180 nan 0.000 0.546 26 G N 5.219 113.756 108.800 -0.439 0.000 2.661 26 G HA2 -0.409 3.551 3.960 0.000 0.000 0.327 26 G HA3 -0.409 3.551 3.960 0.000 0.000 0.327 26 G C 1.074 175.947 174.900 -0.045 0.000 1.320 26 G CA 0.981 45.882 45.100 -0.332 0.000 0.997 26 G HN 0.689 nan 8.290 nan 0.000 0.543 27 L N 0.436 121.673 121.223 0.022 0.000 2.137 27 L HA -0.173 4.167 4.340 0.000 0.000 0.213 27 L C 3.222 180.134 176.870 0.069 0.000 1.085 27 L CA 2.192 57.056 54.840 0.039 0.000 0.760 27 L CB -0.355 41.736 42.059 0.053 0.000 0.893 27 L HN 0.542 nan 8.230 nan 0.000 0.434 28 R N -0.683 119.898 120.500 0.136 0.000 2.211 28 R HA -0.160 4.180 4.340 0.000 0.000 0.240 28 R C 2.083 178.499 176.300 0.194 0.000 1.144 28 R CA 1.625 57.823 56.100 0.163 0.000 0.992 28 R CB -0.177 30.243 30.300 0.201 0.000 0.869 28 R HN 0.497 nan 8.270 nan 0.000 0.462 29 S N -1.187 114.593 115.700 0.133 0.000 2.578 29 S HA 0.173 4.643 4.470 0.000 0.000 0.228 29 S C 1.163 175.757 174.600 -0.010 0.000 1.022 29 S CA -0.512 57.724 58.200 0.061 0.000 0.967 29 S CB 0.584 63.806 63.200 0.036 0.000 0.914 29 S HN 0.030 nan 8.310 nan 0.000 0.515 30 K N 1.455 121.847 120.400 -0.013 0.000 2.365 30 K HA 0.301 4.621 4.320 0.000 0.000 0.195 30 K C 0.591 177.159 176.600 -0.053 0.000 1.079 30 K CA 0.207 56.470 56.287 -0.041 0.000 0.979 30 K CB -0.303 32.169 32.500 -0.046 0.000 0.929 30 K HN 0.315 nan 8.250 nan 0.000 0.523 31 S N 1.070 116.747 115.700 -0.039 0.000 2.400 31 S HA 0.324 4.794 4.470 0.000 0.000 0.295 31 S C 1.096 175.639 174.600 -0.095 0.000 1.113 31 S CA -0.399 57.764 58.200 -0.062 0.000 1.064 31 S CB -0.756 62.425 63.200 -0.031 0.000 0.990 31 S HN 0.269 nan 8.310 nan 0.000 0.502 32 F N 5.175 125.011 119.950 -0.190 0.000 2.500 32 F HA -0.057 4.470 4.527 0.000 0.000 0.294 32 F C 1.894 177.594 175.800 -0.166 0.000 1.101 32 F CA 1.271 59.082 58.000 -0.315 0.000 1.484 32 F CB -0.989 37.479 39.000 -0.887 0.000 1.110 32 F HN 0.807 nan 8.300 nan 0.000 0.603 33 R N -1.099 119.346 120.500 -0.092 0.000 2.196 33 R HA 0.075 4.415 4.340 0.000 0.000 0.186 33 R C 2.036 178.309 176.300 -0.045 0.000 1.163 33 R CA 0.125 56.203 56.100 -0.037 0.000 1.146 33 R CB -0.471 29.819 30.300 -0.017 0.000 1.113 33 R HN 0.265 nan 8.270 nan 0.000 0.513 34 K N 1.628 122.012 120.400 -0.026 0.000 2.286 34 K HA -0.065 4.255 4.320 0.000 0.000 0.203 34 K C 1.887 178.486 176.600 -0.002 0.000 1.045 34 K CA 1.248 57.532 56.287 -0.006 0.000 0.935 34 K CB -0.158 32.354 32.500 0.020 0.000 0.737 34 K HN 0.181 nan 8.250 nan 0.000 0.460 35 A N 1.443 124.258 122.820 -0.008 0.000 1.841 35 A HA -0.162 4.158 4.320 0.000 0.000 0.214 35 A C 2.303 179.854 177.584 -0.055 0.000 1.195 35 A CA 1.349 53.402 52.037 0.027 0.000 0.611 35 A CB -0.514 18.486 19.000 0.000 0.000 0.835 35 A HN 0.227 nan 8.150 nan 0.000 0.443 36 R N -0.161 120.240 120.500 -0.167 0.000 2.115 36 R HA -0.220 4.120 4.340 0.000 0.000 0.239 36 R C 2.174 178.088 176.300 -0.642 0.000 1.133 36 R CA 2.123 57.953 56.100 -0.450 0.000 0.935 36 R CB -0.414 29.614 30.300 -0.453 0.000 0.853 36 R HN 0.712 nan 8.270 nan 0.000 0.433 37 E N -0.946 119.044 120.200 -0.350 0.000 2.086 37 E HA -0.230 4.120 4.350 0.000 0.000 0.200 37 E C 1.972 178.516 176.600 -0.094 0.000 1.012 37 E CA 2.161 58.471 56.400 -0.150 0.000 0.812 37 E CB -0.170 29.512 29.700 -0.030 0.000 0.743 37 E HN 0.442 nan 8.360 nan 0.000 0.453 38 T N 1.568 116.068 114.554 -0.091 0.000 2.674 38 T HA -0.128 4.222 4.350 0.000 0.000 0.265 38 T C 1.997 176.650 174.700 -0.079 0.000 1.039 38 T CA 0.882 62.921 62.100 -0.101 0.000 1.150 38 T CB -0.313 68.473 68.868 -0.137 0.000 0.864 38 T HN 0.092 nan 8.240 nan 0.000 0.427 39 L N -0.092 121.125 121.223 -0.010 0.000 2.081 39 L HA -0.136 4.204 4.340 0.000 0.000 0.212 39 L C 2.332 179.254 176.870 0.086 0.000 1.080 39 L CA 1.506 56.381 54.840 0.059 0.000 0.754 39 L CB -0.712 41.362 42.059 0.025 0.000 0.893 39 L HN 0.314 nan 8.230 nan 0.000 0.433 40 F N -0.209 119.725 119.950 -0.027 0.000 2.046 40 F HA -0.327 4.200 4.527 -0.000 0.000 0.297 40 F C 2.713 178.433 175.800 -0.133 0.000 1.123 40 F CA 0.717 58.681 58.000 -0.059 0.000 1.199 40 F CB -0.354 38.614 39.000 -0.055 0.000 0.972 40 F HN 0.099 nan 8.300 nan 0.000 0.474 41 A N 0.113 122.933 122.820 0.000 0.000 1.902 41 A HA -0.168 4.152 4.320 0.000 0.000 0.217 41 A C 2.283 179.574 177.584 -0.489 0.000 1.181 41 A CA 1.749 53.577 52.037 -0.349 0.000 0.623 41 A CB -1.241 17.490 19.000 -0.449 0.000 0.818 41 A HN 0.384 nan 8.150 nan 0.000 0.443 42 A N -0.454 122.230 122.820 -0.226 0.000 1.883 42 A HA 0.078 4.398 4.320 0.000 0.000 0.217 42 A C 2.453 180.062 177.584 0.041 0.000 1.186 42 A CA 2.037 54.043 52.037 -0.051 0.000 0.624 42 A CB -1.489 17.546 19.000 0.059 0.000 0.822 42 A HN 0.803 nan 8.150 nan 0.000 0.444 43 G N -0.542 108.291 108.800 0.056 0.000 2.450 43 G HA2 -0.271 3.689 3.960 0.000 0.000 0.220 43 G HA3 -0.271 3.689 3.960 0.000 0.000 0.220 43 G C 1.478 176.426 174.900 0.080 0.000 1.130 43 G CA 1.073 46.225 45.100 0.087 0.000 0.760 43 G HN 0.523 nan 8.290 nan 0.000 0.557 44 N N -0.647 118.065 118.700 0.020 0.000 2.376 44 N HA 0.029 4.769 4.740 0.000 0.000 0.177 44 N C 1.797 177.371 175.510 0.106 0.000 1.024 44 N CA 0.300 53.384 53.050 0.056 0.000 0.893 44 N CB -0.116 38.362 38.487 -0.015 0.000 0.980 44 N HN 0.541 nan 8.380 nan 0.000 0.439 45 Y N 1.313 121.573 120.300 -0.066 0.000 2.163 45 Y HA -0.185 4.365 4.550 -0.000 0.000 0.288 45 Y C 2.559 178.290 175.900 -0.282 0.000 1.136 45 Y CA 0.618 58.541 58.100 -0.295 0.000 1.147 45 Y CB -0.070 38.309 38.460 -0.135 0.000 0.987 45 Y HN 0.048 nan 8.280 nan 0.000 0.509 46 A N 0.473 123.396 122.820 0.172 0.000 1.869 46 A HA -0.341 3.979 4.320 0.000 0.000 0.218 46 A C 1.968 179.654 177.584 0.170 0.000 1.203 46 A CA 2.146 54.292 52.037 0.182 0.000 0.638 46 A CB -1.665 17.441 19.000 0.177 0.000 0.831 46 A HN 0.622 nan 8.150 nan 0.000 0.450 47 Y N 0.680 120.998 120.300 0.029 0.000 2.040 47 Y HA -0.266 4.284 4.550 -0.000 0.000 0.275 47 Y C 2.743 178.649 175.900 0.008 0.000 1.171 47 Y CA 1.714 59.825 58.100 0.018 0.000 1.123 47 Y CB -1.050 37.414 38.460 0.006 0.000 0.963 47 Y HN 0.327 nan 8.280 nan 0.000 0.493 48 A N -0.723 121.970 122.820 -0.212 0.000 1.898 48 A HA -0.182 4.138 4.320 0.000 0.000 0.216 48 A C 1.981 179.481 177.584 -0.140 0.000 1.181 48 A CA 1.690 53.531 52.037 -0.327 0.000 0.620 48 A CB -1.035 17.822 19.000 -0.240 0.000 0.819 48 A HN 0.672 nan 8.150 nan 0.000 0.442 49 H N -0.196 118.857 119.070 -0.029 0.000 2.491 49 H HA 0.006 4.562 4.556 -0.000 0.000 0.290 49 H C 2.212 177.530 175.328 -0.016 0.000 1.050 49 H CA 1.214 57.248 56.048 -0.025 0.000 1.309 49 H CB -0.203 29.560 29.762 0.002 0.000 1.392 49 H HN 0.502 nan 8.280 nan 0.000 0.554 50 R N 0.905 121.466 120.500 0.101 0.000 2.064 50 R HA -0.062 4.278 4.340 0.000 0.000 0.228 50 R C 2.186 178.498 176.300 0.021 0.000 1.144 50 R CA 1.000 57.142 56.100 0.070 0.000 0.932 50 R CB -0.061 30.292 30.300 0.088 0.000 0.833 50 R HN 0.226 nan 8.270 nan 0.000 0.429 51 K N 0.370 120.744 120.400 -0.044 0.000 2.286 51 K HA -0.219 4.101 4.320 0.000 0.000 0.203 51 K C 2.133 178.714 176.600 -0.033 0.000 1.045 51 K CA 1.183 57.432 56.287 -0.063 0.000 0.935 51 K CB -0.120 32.281 32.500 -0.166 0.000 0.737 51 K HN 0.169 nan 8.250 nan 0.000 0.460 52 R N 1.312 121.807 120.500 -0.008 0.000 2.080 52 R HA -0.042 4.298 4.340 0.000 0.000 0.222 52 R C 2.293 178.603 176.300 0.017 0.000 1.107 52 R CA 0.752 56.857 56.100 0.009 0.000 0.980 52 R CB -0.065 30.265 30.300 0.049 0.000 0.879 52 R HN -0.002 nan 8.270 nan 0.000 0.439 53 R N 1.206 121.732 120.500 0.043 0.000 2.119 53 R HA -0.201 4.139 4.340 0.000 0.000 0.246 53 R C 1.841 178.196 176.300 0.092 0.000 1.146 53 R CA 2.297 58.450 56.100 0.089 0.000 0.962 53 R CB -0.103 30.249 30.300 0.087 0.000 0.863 53 R HN 0.189 nan 8.270 nan 0.000 0.442 54 K N -0.214 120.200 120.400 0.022 0.000 2.089 54 K HA -0.202 4.118 4.320 0.000 0.000 0.210 54 K C 2.108 178.712 176.600 0.006 0.000 1.048 54 K CA 2.207 58.494 56.287 0.001 0.000 0.926 54 K CB -0.111 32.397 32.500 0.013 0.000 0.714 54 K HN 0.303 nan 8.250 nan 0.000 0.448 55 R N 0.227 120.729 120.500 0.004 0.000 2.300 55 R HA 0.025 4.365 4.340 0.000 0.000 0.199 55 R C 1.102 177.361 176.300 -0.069 0.000 0.920 55 R CA 0.384 56.471 56.100 -0.022 0.000 1.046 55 R CB 0.232 30.520 30.300 -0.020 0.000 0.984 55 R HN 0.176 nan 8.270 nan 0.000 0.493 56 D N 0.060 120.431 120.400 -0.048 0.000 2.269 56 D HA -0.081 4.559 4.640 0.000 0.000 0.208 56 D C 0.988 177.051 176.300 -0.395 0.000 0.963 56 D CA 1.183 55.075 54.000 -0.179 0.000 0.864 56 D CB 0.170 40.871 40.800 -0.164 0.000 0.936 56 D HN 0.174 nan 8.370 nan 0.000 0.505 57 F N 0.594 120.218 119.950 -0.544 0.000 2.505 57 F HA 0.210 4.737 4.527 0.000 0.000 0.289 57 F C 2.328 177.549 175.800 -0.966 0.000 1.101 57 F CA -0.082 57.276 58.000 -1.070 0.000 1.446 57 F CB -0.186 37.813 39.000 -1.668 0.000 1.123 57 F HN -0.280 nan 8.300 nan 0.000 0.564 58 R N 0.018 120.340 120.500 -0.297 0.000 2.185 58 R HA -0.189 4.151 4.340 0.000 0.000 0.247 58 R C 2.279 178.597 176.300 0.031 0.000 1.159 58 R CA 1.259 57.396 56.100 0.062 0.000 0.988 58 R CB -0.219 30.122 30.300 0.067 0.000 0.871 58 R HN 0.200 nan 8.270 nan 0.000 0.458 59 R N 0.252 120.678 120.500 -0.124 0.000 2.087 59 R HA 0.052 4.392 4.340 0.000 0.000 0.216 59 R C 2.252 178.456 176.300 -0.160 0.000 1.114 59 R CA 0.347 56.367 56.100 -0.132 0.000 1.002 59 R CB -0.281 29.926 30.300 -0.155 0.000 0.903 59 R HN 0.203 nan 8.270 nan 0.000 0.445 60 L N 0.434 121.475 121.223 -0.304 0.000 2.012 60 L HA -0.220 4.120 4.340 0.000 0.000 0.210 60 L C 1.885 178.720 176.870 -0.059 0.000 1.073 60 L CA 1.820 56.491 54.840 -0.281 0.000 0.748 60 L CB -0.789 40.954 42.059 -0.526 0.000 0.891 60 L HN 0.269 nan 8.230 nan 0.000 0.431 61 W N 0.686 121.986 121.300 -0.001 0.000 2.292 61 W HA -0.279 4.381 4.660 0.000 0.000 0.330 61 W C 2.738 179.274 176.519 0.028 0.000 1.264 61 W CA 1.119 58.489 57.345 0.041 0.000 1.235 61 W CB -1.460 28.056 29.460 0.093 0.000 1.164 61 W HN 0.166 nan 8.180 nan 0.000 0.461 62 I N -0.023 120.710 120.570 0.270 0.000 2.181 62 I HA -0.390 3.780 4.170 0.000 0.000 0.247 62 I C 2.178 178.293 176.117 -0.004 0.000 1.081 62 I CA 1.814 63.159 61.300 0.075 0.000 1.340 62 I CB -0.860 37.035 38.000 -0.176 0.000 1.036 62 I HN -0.218 nan 8.210 nan 0.000 0.417 63 V N 0.443 120.346 119.914 -0.020 0.000 2.261 63 V HA -0.298 3.822 4.120 0.000 0.000 0.246 63 V C 2.475 178.589 176.094 0.034 0.000 1.047 63 V CA 1.973 64.258 62.300 -0.024 0.000 1.015 63 V CB -0.817 30.978 31.823 -0.047 0.000 0.642 63 V HN 0.376 nan 8.190 nan 0.000 0.446 64 R N -0.262 120.267 120.500 0.048 0.000 2.103 64 R HA -0.154 4.186 4.340 0.000 0.000 0.242 64 R C 2.264 178.593 176.300 0.049 0.000 1.142 64 R CA 1.910 58.031 56.100 0.036 0.000 0.960 64 R CB -0.575 29.749 30.300 0.040 0.000 0.858 64 R HN 0.455 nan 8.270 nan 0.000 0.439 65 I N 0.731 121.383 120.570 0.137 0.000 2.118 65 I HA -0.361 3.809 4.170 0.000 0.000 0.241 65 I C 2.316 178.653 176.117 0.365 0.000 1.070 65 I CA 1.614 63.070 61.300 0.260 0.000 1.327 65 I CB -0.510 37.756 38.000 0.443 0.000 1.034 65 I HN 0.337 nan 8.210 nan 0.000 0.405 66 N N 0.547 119.454 118.700 0.346 0.000 2.022 66 N HA -0.218 4.522 4.740 0.000 0.000 0.194 66 N C 2.019 177.636 175.510 0.177 0.000 1.057 66 N CA 1.436 54.673 53.050 0.312 0.000 0.849 66 N CB -0.141 38.466 38.487 0.200 0.000 1.044 66 N HN 0.302 nan 8.380 nan 0.000 0.424 67 A N 0.485 123.365 122.820 0.099 0.000 2.001 67 A HA -0.284 4.036 4.320 0.000 0.000 0.224 67 A C 2.187 179.791 177.584 0.035 0.000 1.203 67 A CA 2.504 54.571 52.037 0.049 0.000 0.667 67 A CB -1.166 17.845 19.000 0.019 0.000 0.823 67 A HN 0.589 nan 8.150 nan 0.000 0.473 68 A N -1.250 121.586 122.820 0.027 0.000 1.911 68 A HA -0.010 4.310 4.320 0.000 0.000 0.212 68 A C 2.401 180.022 177.584 0.061 0.000 1.189 68 A CA 1.477 53.498 52.037 -0.026 0.000 0.639 68 A CB -1.231 17.644 19.000 -0.209 0.000 0.839 68 A HN 1.330 nan 8.150 nan 0.000 0.449 69 C N -0.680 118.765 119.300 0.243 0.000 2.481 69 C HA 0.218 4.678 4.460 0.000 0.000 0.275 69 C C 2.492 177.478 174.990 -0.007 0.000 1.419 69 C CA 0.806 59.890 59.018 0.110 0.000 1.773 69 C CB -1.334 26.467 27.740 0.101 0.000 1.862 69 C HN 0.600 nan 8.230 nan 0.000 0.530 70 R N 0.832 121.375 120.500 0.072 0.000 2.148 70 R HA -0.101 4.239 4.340 0.000 0.000 0.223 70 R C 2.502 178.831 176.300 0.048 0.000 1.088 70 R CA 1.312 57.452 56.100 0.066 0.000 0.985 70 R CB -0.578 29.772 30.300 0.083 0.000 0.880 70 R HN 0.754 nan 8.270 nan 0.000 0.451 71 Q N -0.282 119.536 119.800 0.030 0.000 2.291 71 Q HA -0.185 4.155 4.340 0.000 0.000 0.206 71 Q C 0.446 176.536 176.000 0.150 0.000 0.976 71 Q CA 1.445 57.279 55.803 0.052 0.000 0.875 71 Q CB 0.051 28.796 28.738 0.012 0.000 0.927 71 Q HN 0.657 nan 8.270 nan 0.000 0.450 72 H N -2.198 116.869 119.070 -0.005 0.000 2.517 72 H HA 0.192 4.748 4.556 0.000 0.000 0.282 72 H C 0.830 176.123 175.328 -0.059 0.000 1.023 72 H CA -0.059 55.960 56.048 -0.048 0.000 1.169 72 H CB 0.870 30.564 29.762 -0.113 0.000 1.454 72 H HN 0.516 nan 8.280 nan 0.000 0.556 73 G N 1.033 109.881 108.800 0.081 0.000 2.376 73 G HA2 -0.235 3.725 3.960 0.000 0.000 0.208 73 G HA3 -0.235 3.725 3.960 0.000 0.000 0.208 73 G C 0.028 174.944 174.900 0.026 0.000 1.032 73 G CA 0.119 45.241 45.100 0.036 0.000 0.641 73 G HN 0.200 nan 8.290 nan 0.000 0.503 74 L N 0.650 121.881 121.223 0.012 0.000 2.303 74 L HA 0.908 5.248 4.340 0.000 0.000 0.266 74 L C -0.304 176.602 176.870 0.058 0.000 1.011 74 L CA -1.311 53.544 54.840 0.025 0.000 0.818 74 L CB 0.215 42.277 42.059 0.006 0.000 1.326 74 L HN 0.451 nan 8.230 nan 0.000 0.435 75 N N -0.489 118.274 118.700 0.105 0.000 2.458 75 N HA 0.211 4.951 4.740 0.000 0.000 0.271 75 N C 0.853 176.525 175.510 0.270 0.000 1.210 75 N CA -0.532 52.620 53.050 0.170 0.000 0.978 75 N CB 0.444 39.020 38.487 0.148 0.000 1.206 75 N HN 0.675 nan 8.380 nan 0.000 0.536 76 Y N 1.037 121.453 120.300 0.193 0.000 1.977 76 Y HA -0.355 4.195 4.550 0.000 0.000 0.264 76 Y C 2.158 178.175 175.900 0.194 0.000 1.167 76 Y CA 2.819 61.062 58.100 0.238 0.000 1.102 76 Y CB -0.746 37.810 38.460 0.161 0.000 0.948 76 Y HN 0.610 nan 8.280 nan 0.000 0.489 77 S N -0.449 115.471 115.700 0.368 0.000 2.407 77 S HA -0.369 4.101 4.470 0.000 0.000 0.244 77 S C 1.897 176.573 174.600 0.126 0.000 1.077 77 S CA 2.318 60.648 58.200 0.216 0.000 1.159 77 S CB -1.161 62.141 63.200 0.170 0.000 1.045 77 S HN 0.658 nan 8.310 nan 0.000 0.438 78 T N 1.728 116.371 114.554 0.149 0.000 2.643 78 T HA -0.066 4.284 4.350 0.000 0.000 0.264 78 T C 1.327 176.141 174.700 0.191 0.000 1.045 78 T CA 1.366 63.561 62.100 0.158 0.000 1.155 78 T CB -0.635 68.312 68.868 0.131 0.000 0.863 78 T HN 0.444 nan 8.240 nan 0.000 0.420 79 F N 1.628 121.559 119.950 -0.032 0.000 2.032 79 F HA -0.273 4.254 4.527 -0.000 0.000 0.297 79 F C 2.094 177.807 175.800 -0.145 0.000 1.125 79 F CA 1.143 59.085 58.000 -0.097 0.000 1.202 79 F CB -0.122 38.811 39.000 -0.111 0.000 0.958 79 F HN 0.040 nan 8.300 nan 0.000 0.491 80 I N 0.543 120.917 120.570 -0.326 0.000 2.151 80 I HA -0.349 3.821 4.170 0.000 0.000 0.243 80 I C 2.342 178.377 176.117 -0.137 0.000 1.080 80 I CA 1.935 62.978 61.300 -0.429 0.000 1.339 80 I CB -2.160 35.538 38.000 -0.504 0.000 1.039 80 I HN 0.347 nan 8.210 nan 0.000 0.409 81 H N 1.055 120.059 119.070 -0.109 0.000 2.426 81 H HA -0.120 4.436 4.556 0.000 0.000 0.298 81 H C 2.123 177.429 175.328 -0.038 0.000 1.107 81 H CA 1.540 57.558 56.048 -0.049 0.000 1.298 81 H CB -0.581 29.175 29.762 -0.010 0.000 1.377 81 H HN 0.295 nan 8.280 nan 0.000 0.519 82 G N 0.986 109.751 108.800 -0.059 0.000 2.666 82 G HA2 -0.221 3.739 3.960 0.000 0.000 0.215 82 G HA3 -0.221 3.739 3.960 0.000 0.000 0.215 82 G C 1.458 176.286 174.900 -0.120 0.000 1.294 82 G CA 1.143 46.193 45.100 -0.083 0.000 0.811 82 G HN 0.343 nan 8.290 nan 0.000 0.594 83 L N 0.778 121.935 121.223 -0.110 0.000 2.064 83 L HA -0.169 4.171 4.340 0.000 0.000 0.216 83 L C 2.625 179.423 176.870 -0.121 0.000 1.077 83 L CA 2.072 56.836 54.840 -0.126 0.000 0.766 83 L CB -1.548 40.386 42.059 -0.209 0.000 0.890 83 L HN 0.204 nan 8.230 nan 0.000 0.435 84 K N 0.532 120.854 120.400 -0.130 0.000 2.059 84 K HA -0.192 4.128 4.320 0.000 0.000 0.212 84 K C 2.132 178.673 176.600 -0.097 0.000 1.050 84 K CA 1.623 57.857 56.287 -0.088 0.000 0.927 84 K CB -0.081 32.400 32.500 -0.032 0.000 0.714 84 K HN 0.316 nan 8.250 nan 0.000 0.447 85 K N -0.876 119.422 120.400 -0.171 0.000 2.021 85 K HA 0.056 4.376 4.320 0.000 0.000 0.205 85 K C 2.145 178.680 176.600 -0.108 0.000 1.047 85 K CA 0.880 57.068 56.287 -0.165 0.000 0.943 85 K CB -0.341 31.991 32.500 -0.280 0.000 0.725 85 K HN 0.175 nan 8.250 nan 0.000 0.439 86 A N 0.861 123.618 122.820 -0.106 0.000 1.954 86 A HA -0.205 4.115 4.320 0.000 0.000 0.222 86 A C 1.625 179.177 177.584 -0.054 0.000 1.199 86 A CA 2.445 54.441 52.037 -0.069 0.000 0.657 86 A CB -0.901 18.066 19.000 -0.055 0.000 0.823 86 A HN 0.583 nan 8.150 nan 0.000 0.463 87 G N -2.341 106.424 108.800 -0.058 0.000 2.141 87 G HA2 -0.133 3.827 3.960 0.000 0.000 0.164 87 G HA3 -0.133 3.827 3.960 0.000 0.000 0.164 87 G C 0.042 174.917 174.900 -0.041 0.000 1.009 87 G CA -0.042 45.032 45.100 -0.044 0.000 0.677 87 G HN 0.618 nan 8.290 nan 0.000 0.508 88 I N 1.362 121.902 120.570 -0.051 0.000 2.224 88 I HA 0.192 4.362 4.170 0.000 0.000 0.293 88 I C 1.293 177.376 176.117 -0.058 0.000 1.155 88 I CA -0.152 61.118 61.300 -0.049 0.000 1.297 88 I CB 0.878 38.848 38.000 -0.051 0.000 1.487 88 I HN 0.234 nan 8.210 nan 0.000 0.564 89 E N 3.680 123.853 120.200 -0.044 0.000 2.405 89 E HA -0.002 4.348 4.350 0.000 0.000 0.194 89 E C 0.631 177.205 176.600 -0.043 0.000 1.149 89 E CA 0.015 56.391 56.400 -0.041 0.000 0.933 89 E CB 0.385 30.068 29.700 -0.028 0.000 1.028 89 E HN 0.561 nan 8.360 nan 0.000 0.487 90 V N -0.155 119.729 119.914 -0.050 0.000 6.323 90 V HA -0.054 4.066 4.120 0.000 0.000 0.271 90 V C 1.525 177.580 176.094 -0.066 0.000 1.576 90 V CA 0.232 62.502 62.300 -0.049 0.000 0.608 90 V CB -0.069 31.733 31.823 -0.036 0.000 1.450 90 V HN 0.300 nan 8.190 nan 0.000 0.364 91 D N 0.443 120.808 120.400 -0.059 0.000 4.459 91 D HA -0.360 4.280 4.640 0.000 0.000 0.291 91 D C 1.118 177.351 176.300 -0.112 0.000 0.894 91 D CA 2.581 56.540 54.000 -0.068 0.000 1.847 91 D CB -0.441 40.312 40.800 -0.079 0.000 1.062 91 D HN 0.804 nan 8.370 nan 0.000 0.481 92 R N 0.540 120.978 120.500 -0.104 0.000 2.873 92 R HA -0.266 4.074 4.340 0.000 0.000 0.281 92 R C 0.847 177.022 176.300 -0.207 0.000 0.933 92 R CA 1.532 57.561 56.100 -0.118 0.000 0.712 92 R CB -1.024 29.199 30.300 -0.129 0.000 1.780 92 R HN 0.429 nan 8.270 nan 0.000 0.488 93 K N 1.191 121.527 120.400 -0.106 0.000 2.859 93 K HA -0.400 3.920 4.320 0.000 0.000 0.200 93 K C 1.561 177.866 176.600 -0.491 0.000 0.923 93 K CA 2.587 58.830 56.287 -0.072 0.000 0.831 93 K CB -0.618 32.018 32.500 0.227 0.000 1.414 93 K HN 0.710 nan 8.250 nan 0.000 0.535 94 N N 0.782 118.794 118.700 -1.146 0.000 2.060 94 N HA -0.194 4.546 4.740 0.000 0.000 0.195 94 N C 0.992 175.944 175.510 -0.930 0.000 1.028 94 N CA 1.772 53.563 53.050 -2.098 0.000 0.861 94 N CB -0.146 37.410 38.487 -1.552 0.000 1.029 94 N HN 0.334 nan 8.380 nan 0.000 0.428 95 L N 0.399 121.321 121.223 -0.501 0.000 2.672 95 L HA 0.230 4.570 4.340 0.000 0.000 0.236 95 L C 1.307 178.094 176.870 -0.137 0.000 1.186 95 L CA -0.083 54.606 54.840 -0.251 0.000 0.977 95 L CB 0.018 41.977 42.059 -0.167 0.000 1.203 95 L HN 0.132 nan 8.230 nan 0.000 0.448 96 A N -0.594 122.138 122.820 -0.148 0.000 2.379 96 A HA -0.015 4.305 4.320 0.000 0.000 0.236 96 A C 1.664 179.182 177.584 -0.110 0.000 1.272 96 A CA 0.142 52.169 52.037 -0.017 0.000 0.886 96 A CB -0.233 18.808 19.000 0.068 0.000 0.962 96 A HN 0.473 nan 8.150 nan 0.000 0.504 97 D N 0.187 120.517 120.400 -0.118 0.000 2.378 97 D HA -0.112 4.528 4.640 0.000 0.000 0.227 97 D C 1.334 177.567 176.300 -0.112 0.000 1.012 97 D CA 0.191 54.137 54.000 -0.089 0.000 0.905 97 D CB -0.396 40.380 40.800 -0.039 0.000 0.895 97 D HN 0.464 nan 8.370 nan 0.000 0.532 98 L N 0.229 121.397 121.223 -0.092 0.000 2.351 98 L HA -0.150 4.190 4.340 0.000 0.000 0.220 98 L C 2.471 179.262 176.870 -0.133 0.000 1.127 98 L CA 1.087 55.910 54.840 -0.029 0.000 0.786 98 L CB -0.292 41.840 42.059 0.121 0.000 0.914 98 L HN 0.120 nan 8.230 nan 0.000 0.443 99 A N -1.107 121.445 122.820 -0.447 0.000 2.167 99 A HA 0.006 4.326 4.320 0.000 0.000 0.214 99 A C 2.040 179.463 177.584 -0.268 0.000 1.151 99 A CA 0.835 52.475 52.037 -0.662 0.000 0.735 99 A CB -0.123 18.179 19.000 -1.163 0.000 0.802 99 A HN 0.232 nan 8.150 nan 0.000 0.467 100 V N -0.468 119.350 119.914 -0.161 0.000 2.398 100 V HA 0.082 4.202 4.120 0.000 0.000 0.236 100 V C 1.060 177.131 176.094 -0.038 0.000 1.054 100 V CA 0.611 62.865 62.300 -0.078 0.000 1.060 100 V CB -0.515 31.280 31.823 -0.046 0.000 0.707 100 V HN 0.377 nan 8.190 nan 0.000 0.480 101 R N 1.164 121.649 120.500 -0.025 0.000 2.312 101 R HA 0.361 4.701 4.340 0.000 0.000 0.311 101 R C -0.444 175.863 176.300 0.012 0.000 1.004 101 R CA -0.249 55.851 56.100 -0.001 0.000 0.902 101 R CB 0.752 31.054 30.300 0.004 0.000 1.073 101 R HN 0.399 nan 8.270 nan 0.000 0.457 102 E N 1.097 121.314 120.200 0.029 0.000 2.298 102 E HA -0.117 4.233 4.350 0.000 0.000 0.235 102 E C -1.946 174.706 176.600 0.087 0.000 1.167 102 E CA 0.217 56.647 56.400 0.051 0.000 0.708 102 E CB -1.344 28.387 29.700 0.051 0.000 1.236 102 E HN 0.610 nan 8.360 nan 0.000 0.386 103 P HA -0.194 nan 4.420 nan 0.000 0.221 103 P C 1.485 178.905 177.300 0.201 0.000 1.145 103 P CA 1.122 64.311 63.100 0.148 0.000 0.795 103 P CB 0.333 32.097 31.700 0.107 0.000 0.775 104 Q N -0.110 119.769 119.800 0.133 0.000 2.020 104 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 104 Q C 2.327 178.398 176.000 0.118 0.000 0.982 104 Q CA 1.559 57.428 55.803 0.110 0.000 0.838 104 Q CB -0.584 28.194 28.738 0.067 0.000 0.899 104 Q HN 0.118 nan 8.270 nan 0.000 0.423 105 V N 0.854 120.839 119.914 0.119 0.000 2.282 105 V HA -0.285 3.835 4.120 0.000 0.000 0.249 105 V C 2.037 178.229 176.094 0.163 0.000 1.057 105 V CA 2.055 64.424 62.300 0.115 0.000 1.032 105 V CB -0.808 31.080 31.823 0.109 0.000 0.645 105 V HN 0.306 nan 8.190 nan 0.000 0.447 106 F N 1.566 121.553 119.950 0.062 0.000 2.069 106 F HA -0.175 4.352 4.527 0.000 0.000 0.298 106 F C 2.385 178.239 175.800 0.090 0.000 1.113 106 F CA 1.445 59.492 58.000 0.078 0.000 1.214 106 F CB -0.882 38.147 39.000 0.049 0.000 0.978 106 F HN 0.072 nan 8.300 nan 0.000 0.474 107 A N -0.073 122.835 122.820 0.147 0.000 1.958 107 A HA -0.253 4.067 4.320 0.000 0.000 0.221 107 A C 2.265 179.815 177.584 -0.056 0.000 1.178 107 A CA 2.031 54.146 52.037 0.129 0.000 0.642 107 A CB -0.894 18.228 19.000 0.203 0.000 0.816 107 A HN 0.541 nan 8.150 nan 0.000 0.453 108 E N -0.265 119.920 120.200 -0.025 0.000 2.028 108 E HA -0.143 4.207 4.350 0.000 0.000 0.191 108 E C 2.051 178.614 176.600 -0.061 0.000 0.988 108 E CA 1.234 57.613 56.400 -0.035 0.000 0.799 108 E CB -0.344 29.357 29.700 0.001 0.000 0.755 108 E HN 0.681 nan 8.360 nan 0.000 0.447 109 L N 0.741 121.929 121.223 -0.058 0.000 2.189 109 L HA -0.213 4.127 4.340 0.000 0.000 0.214 109 L C 2.483 179.324 176.870 -0.048 0.000 1.097 109 L CA 0.571 55.399 54.840 -0.020 0.000 0.764 109 L CB -0.522 41.563 42.059 0.044 0.000 0.900 109 L HN 0.015 nan 8.230 nan 0.000 0.436 110 V N -0.604 119.142 119.914 -0.281 0.000 2.216 110 V HA -0.235 3.885 4.120 0.000 0.000 0.243 110 V C 2.503 178.488 176.094 -0.182 0.000 1.044 110 V CA 1.709 63.754 62.300 -0.425 0.000 0.995 110 V CB -0.521 31.044 31.823 -0.429 0.000 0.633 110 V HN 0.389 nan 8.190 nan 0.000 0.446 111 E N 0.466 120.582 120.200 -0.140 0.000 2.068 111 E HA -0.251 4.099 4.350 0.000 0.000 0.207 111 E C 2.285 178.851 176.600 -0.056 0.000 1.032 111 E CA 1.361 57.707 56.400 -0.091 0.000 0.839 111 E CB -0.590 29.061 29.700 -0.081 0.000 0.758 111 E HN 0.414 nan 8.360 nan 0.000 0.457 112 R N 0.346 120.821 120.500 -0.041 0.000 2.211 112 R HA -0.090 4.250 4.340 0.000 0.000 0.240 112 R C 2.002 178.295 176.300 -0.011 0.000 1.144 112 R CA 1.104 57.190 56.100 -0.022 0.000 0.992 112 R CB -0.752 29.540 30.300 -0.014 0.000 0.869 112 R HN 0.231 nan 8.270 nan 0.000 0.462 113 A N 1.911 124.738 122.820 0.011 0.000 1.862 113 A HA -0.098 4.222 4.320 0.000 0.000 0.211 113 A C 1.812 179.400 177.584 0.007 0.000 1.220 113 A CA 0.859 52.923 52.037 0.046 0.000 0.616 113 A CB -0.167 18.964 19.000 0.218 0.000 0.878 113 A HN 0.325 nan 8.150 nan 0.000 0.453 114 K N 0.217 120.611 120.400 -0.009 0.000 2.555 114 K HA 0.267 4.587 4.320 0.000 0.000 0.193 114 K C 1.548 178.134 176.600 -0.024 0.000 1.032 114 K CA 0.831 57.108 56.287 -0.016 0.000 1.004 114 K CB -0.159 32.322 32.500 -0.032 0.000 0.804 114 K HN 0.296 nan 8.250 nan 0.000 0.496 115 A N 2.023 124.825 122.820 -0.029 0.000 1.861 115 A HA 0.188 4.508 4.320 0.000 0.000 0.212 115 A C 2.411 179.976 177.584 -0.032 0.000 1.199 115 A CA 0.883 52.902 52.037 -0.030 0.000 0.613 115 A CB -0.547 18.434 19.000 -0.031 0.000 0.846 115 A HN 0.362 nan 8.150 nan 0.000 0.446 116 A N -1.465 121.331 122.820 -0.041 0.000 2.225 116 A HA -0.025 4.295 4.320 0.000 0.000 0.215 116 A C 1.097 178.643 177.584 -0.062 0.000 1.164 116 A CA 0.882 52.886 52.037 -0.056 0.000 0.710 116 A CB -0.148 18.806 19.000 -0.077 0.000 0.780 116 A HN 0.359 nan 8.150 nan 0.000 0.473 117 Q N 0.400 120.173 119.800 -0.046 0.000 2.706 117 Q HA 0.395 4.735 4.340 0.000 0.000 0.250 117 Q C 0.198 176.193 176.000 -0.009 0.000 1.120 117 Q CA 0.067 55.855 55.803 -0.026 0.000 0.972 117 Q CB 0.639 29.372 28.738 -0.009 0.000 1.173 117 Q HN 0.450 nan 8.270 nan 0.000 0.522 118 G N 0.000 108.794 108.800 -0.009 0.000 5.446 118 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 118 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 118 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925