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 2e9s_1_B DATA FIRST_RESID 13 DATA SEQUENCE KFKLVFLGEQ SVGKTSLITR FMYDSFDNXX XXXXXXDFLS KTMYLEDRTV DATA SEQUENCE RLQLWDTAXX XXXXSLIPSY IRDSTVAVVV YDITNLNSFQ QTSKWIDDVR DATA SEQUENCE TERGSDVIIM LVGNKTDLAD KRQITIEEGE QRAKELSVMF IETSAKTGYN DATA SEQUENCE VKQLFRRVAS ALLE 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.408 176.600 -0.319 0.000 0.988 13 K CA 0.000 56.197 56.287 -0.150 0.000 0.838 13 K CB 0.000 32.551 32.500 0.085 0.000 1.064 14 F N 2.530 122.514 119.950 0.057 0.000 2.319 14 F HA 0.393 4.922 4.527 0.003 0.000 0.356 14 F C -0.490 175.349 175.800 0.064 0.000 1.100 14 F CA -0.496 57.536 58.000 0.052 0.000 1.220 14 F CB 0.730 39.754 39.000 0.040 0.000 1.506 14 F HN -0.068 nan 8.300 nan 0.000 0.512 15 K N 3.238 123.752 120.400 0.190 0.000 2.394 15 K HA 0.600 4.922 4.320 0.004 0.000 0.260 15 K C -1.277 175.454 176.600 0.218 0.000 0.967 15 K CA -0.862 55.550 56.287 0.208 0.000 0.855 15 K CB 2.128 34.794 32.500 0.278 0.000 1.101 15 K HN 0.219 nan 8.250 nan 0.000 0.433 16 L N 2.665 124.022 121.223 0.225 0.000 2.307 16 L HA 0.425 4.767 4.340 0.004 0.000 0.284 16 L C -0.475 176.580 176.870 0.308 0.000 1.023 16 L CA -0.717 54.239 54.840 0.193 0.000 0.810 16 L CB 1.606 43.774 42.059 0.182 0.000 1.231 16 L HN 0.334 nan 8.230 nan 0.000 0.423 17 V N 4.166 124.196 119.914 0.194 0.000 2.459 17 V HA 0.547 4.670 4.120 0.004 0.000 0.295 17 V C -0.923 175.172 176.094 0.002 0.000 1.029 17 V CA -0.374 62.066 62.300 0.233 0.000 0.874 17 V CB 1.304 33.226 31.823 0.166 0.000 0.985 17 V HN 0.482 nan 8.190 nan 0.000 0.438 18 F N 7.076 126.992 119.950 -0.058 0.000 2.405 18 F HA 0.636 5.165 4.527 0.003 0.000 0.355 18 F C 0.204 175.840 175.800 -0.273 0.000 1.121 18 F CA -0.336 57.581 58.000 -0.139 0.000 1.112 18 F CB 1.272 40.212 39.000 -0.100 0.000 1.126 18 F HN 0.289 nan 8.300 nan 0.000 0.481 19 L N 2.412 123.464 121.223 -0.284 0.000 2.323 19 L HA 1.006 5.349 4.340 0.004 0.000 0.265 19 L C 0.100 176.539 176.870 -0.717 0.000 1.012 19 L CA -0.940 53.513 54.840 -0.646 0.000 0.820 19 L CB 2.257 43.930 42.059 -0.642 0.000 1.334 19 L HN 0.734 nan 8.230 nan 0.000 0.427 20 G N 0.145 108.213 108.800 -1.221 0.000 2.345 20 G HA2 0.113 4.075 3.960 0.004 0.000 0.310 20 G HA3 0.113 4.075 3.960 0.004 0.000 0.310 20 G C -1.566 173.216 174.900 -0.197 0.000 1.476 20 G CA -0.911 43.825 45.100 -0.606 0.000 0.978 20 G HN 0.324 nan 8.290 nan 0.000 0.656 21 E N 0.382 120.704 120.200 0.202 0.000 2.422 21 E HA 0.099 4.452 4.350 0.004 0.000 0.260 21 E C 0.889 177.569 176.600 0.133 0.000 1.108 21 E CA -0.166 56.392 56.400 0.262 0.000 0.943 21 E CB 0.553 30.414 29.700 0.268 0.000 0.961 21 E HN 0.673 nan 8.360 nan 0.000 0.443 22 Q N 0.386 120.266 119.800 0.132 0.000 2.315 22 Q HA -0.066 4.276 4.340 0.004 0.000 0.289 22 Q C -0.408 175.642 176.000 0.082 0.000 1.044 22 Q CA 0.765 56.621 55.803 0.088 0.000 0.920 22 Q CB 0.216 29.007 28.738 0.088 0.000 1.214 22 Q HN 0.579 nan 8.270 nan 0.000 0.392 23 S N 0.889 116.627 115.700 0.063 0.000 3.361 23 S HA -0.174 4.298 4.470 0.004 0.000 0.288 23 S C 0.646 175.291 174.600 0.076 0.000 1.269 23 S CA 0.657 58.895 58.200 0.065 0.000 0.976 23 S CB -2.184 61.056 63.200 0.066 0.000 1.162 23 S HN 0.808 nan 8.310 nan 0.000 0.643 24 V N -1.451 118.510 119.914 0.078 0.000 3.129 24 V HA 0.556 4.678 4.120 0.004 0.000 0.259 24 V C 1.656 177.791 176.094 0.069 0.000 1.116 24 V CA 1.550 63.901 62.300 0.085 0.000 1.127 24 V CB -0.274 31.610 31.823 0.103 0.000 0.742 24 V HN 1.634 nan 8.190 nan 0.000 0.474 25 G N 0.084 108.924 108.800 0.066 0.000 2.151 25 G HA2 -0.185 3.778 3.960 0.004 0.000 0.140 25 G HA3 -0.185 3.778 3.960 0.004 0.000 0.140 25 G C 0.554 175.489 174.900 0.058 0.000 1.020 25 G CA 0.221 45.366 45.100 0.075 0.000 0.688 25 G HN 0.457 nan 8.290 nan 0.000 0.500 26 K N -0.069 120.358 120.400 0.045 0.000 2.009 26 K HA -0.099 4.224 4.320 0.004 0.000 0.210 26 K C 2.519 179.044 176.600 -0.125 0.000 1.049 26 K CA 2.013 58.316 56.287 0.027 0.000 0.929 26 K CB -0.399 32.123 32.500 0.036 0.000 0.714 26 K HN 0.295 nan 8.250 nan 0.000 0.440 27 T N 1.003 115.511 114.554 -0.076 0.000 2.746 27 T HA -0.109 4.243 4.350 0.004 0.000 0.267 27 T C 2.147 176.813 174.700 -0.057 0.000 1.039 27 T CA 1.599 63.649 62.100 -0.085 0.000 1.142 27 T CB -0.192 68.653 68.868 -0.039 0.000 0.866 27 T HN 0.159 nan 8.240 nan 0.000 0.444 28 S N 1.206 116.910 115.700 0.007 0.000 2.383 28 S HA 0.076 4.548 4.470 0.004 0.000 0.227 28 S C 2.020 176.678 174.600 0.098 0.000 1.026 28 S CA 0.718 58.972 58.200 0.090 0.000 0.981 28 S CB -0.399 62.931 63.200 0.217 0.000 0.818 28 S HN 0.346 nan 8.310 nan 0.000 0.472 29 L N 0.914 122.163 121.223 0.043 0.000 2.056 29 L HA -0.065 4.277 4.340 0.004 0.000 0.207 29 L C 2.190 179.072 176.870 0.021 0.000 1.078 29 L CA 1.120 56.002 54.840 0.069 0.000 0.749 29 L CB -0.504 41.615 42.059 0.100 0.000 0.901 29 L HN 0.303 nan 8.230 nan 0.000 0.433 30 I N -0.684 119.760 120.570 -0.209 0.000 2.179 30 I HA -0.278 3.895 4.170 0.004 0.000 0.242 30 I C 2.481 178.501 176.117 -0.162 0.000 1.088 30 I CA 1.543 62.692 61.300 -0.251 0.000 1.357 30 I CB -0.533 37.226 38.000 -0.402 0.000 1.051 30 I HN 0.259 nan 8.210 nan 0.000 0.409 31 T N 0.104 114.603 114.554 -0.092 0.000 2.746 31 T HA -0.216 4.137 4.350 0.004 0.000 0.267 31 T C 1.992 176.678 174.700 -0.023 0.000 1.039 31 T CA 1.421 63.502 62.100 -0.032 0.000 1.142 31 T CB -0.266 68.654 68.868 0.086 0.000 0.866 31 T HN 0.173 nan 8.240 nan 0.000 0.444 32 R N 0.558 121.092 120.500 0.057 0.000 2.073 32 R HA -0.033 4.310 4.340 0.004 0.000 0.234 32 R C 1.986 178.303 176.300 0.028 0.000 1.134 32 R CA 1.357 57.512 56.100 0.091 0.000 0.952 32 R CB -0.908 29.480 30.300 0.148 0.000 0.850 32 R HN 0.398 nan 8.270 nan 0.000 0.433 33 F N -0.097 119.743 119.950 -0.185 0.000 2.113 33 F HA -0.120 4.409 4.527 0.004 0.000 0.297 33 F C 1.829 177.368 175.800 -0.435 0.000 1.103 33 F CA 1.452 59.240 58.000 -0.353 0.000 1.248 33 F CB -0.190 38.364 39.000 -0.744 0.000 0.999 33 F HN -0.013 nan 8.300 nan 0.000 0.475 34 M N -0.784 118.441 119.600 -0.624 0.000 2.077 34 M HA -0.191 4.292 4.480 0.004 0.000 0.261 34 M C 1.478 177.253 176.300 -0.874 0.000 1.070 34 M CA 1.861 56.581 55.300 -0.968 0.000 1.125 34 M CB -1.386 30.421 32.600 -1.322 0.000 1.339 34 M HN 0.250 nan 8.290 nan 0.000 0.409 35 Y N -1.049 119.148 120.300 -0.172 0.000 2.557 35 Y HA 0.237 4.789 4.550 0.004 0.000 0.247 35 Y C 0.249 176.098 175.900 -0.084 0.000 1.164 35 Y CA -1.295 56.731 58.100 -0.124 0.000 1.218 35 Y CB -0.369 38.039 38.460 -0.088 0.000 1.210 35 Y HN 0.284 nan 8.280 nan 0.000 0.529 36 D N 1.586 121.984 120.400 -0.004 0.000 2.686 36 D HA -0.177 4.465 4.640 0.004 0.000 0.235 36 D C -0.374 175.973 176.300 0.079 0.000 1.160 36 D CA 1.079 55.094 54.000 0.024 0.000 0.645 36 D CB -0.691 40.104 40.800 -0.008 0.000 1.039 36 D HN 0.387 nan 8.370 nan 0.000 0.423 37 S N -0.595 115.180 115.700 0.124 0.000 2.627 37 S HA 0.807 5.280 4.470 0.004 0.000 0.283 37 S C -0.837 173.893 174.600 0.217 0.000 1.127 37 S CA -1.132 57.153 58.200 0.142 0.000 0.863 37 S CB 2.206 65.470 63.200 0.106 0.000 1.121 37 S HN 0.396 nan 8.310 nan 0.000 0.479 38 F N 1.314 121.282 119.950 0.031 0.000 2.588 38 F HA 0.570 5.099 4.527 0.004 0.000 0.318 38 F C -1.699 174.112 175.800 0.019 0.000 1.155 38 F CA -0.387 57.629 58.000 0.027 0.000 0.967 38 F CB 1.707 40.723 39.000 0.026 0.000 1.236 38 F HN 0.749 nan 8.300 nan 0.000 0.455 39 D N 4.834 124.804 120.400 -0.716 0.000 2.278 39 D HA 0.299 4.941 4.640 0.004 0.000 0.245 39 D C -0.731 175.103 176.300 -0.776 0.000 1.052 39 D CA -0.175 53.507 54.000 -0.530 0.000 0.834 39 D CB 1.258 41.888 40.800 -0.284 0.000 1.194 39 D HN 0.541 nan 8.370 nan 0.000 0.481 50 F N 3.108 123.056 119.950 -0.004 0.000 2.504 50 F HA 0.484 5.013 4.527 0.003 0.000 0.369 50 F C -0.419 175.296 175.800 -0.141 0.000 1.082 50 F CA 0.223 58.130 58.000 -0.156 0.000 1.216 50 F CB 0.253 39.203 39.000 -0.083 0.000 1.108 50 F HN -0.072 nan 8.300 nan 0.000 0.554 51 L N 6.330 127.092 121.223 -0.768 0.000 2.404 51 L HA 0.443 4.785 4.340 0.004 0.000 0.272 51 L C -0.843 175.598 176.870 -0.715 0.000 0.980 51 L CA -0.538 53.977 54.840 -0.543 0.000 0.836 51 L CB 1.791 43.647 42.059 -0.338 0.000 1.238 51 L HN 0.666 nan 8.230 nan 0.000 0.408 52 S N 2.536 117.910 115.700 -0.545 0.000 2.541 52 S HA 0.796 5.268 4.470 0.004 0.000 0.280 52 S C -1.013 173.437 174.600 -0.250 0.000 1.112 52 S CA -0.863 57.087 58.200 -0.417 0.000 0.925 52 S CB 2.815 65.777 63.200 -0.396 0.000 1.067 52 S HN 0.598 nan 8.310 nan 0.000 0.479 53 K N 1.150 121.429 120.400 -0.201 0.000 2.543 53 K HA 0.465 4.787 4.320 0.004 0.000 0.255 53 K C -1.496 175.018 176.600 -0.143 0.000 0.934 53 K CA -0.355 55.805 56.287 -0.212 0.000 0.810 53 K CB 2.128 34.411 32.500 -0.362 0.000 1.315 53 K HN 0.738 nan 8.250 nan 0.000 0.433 54 T N 4.390 118.864 114.554 -0.132 0.000 2.767 54 T HA 0.371 4.723 4.350 0.004 0.000 0.288 54 T C -0.326 174.321 174.700 -0.088 0.000 0.963 54 T CA -0.399 61.643 62.100 -0.096 0.000 1.019 54 T CB 0.628 69.455 68.868 -0.068 0.000 0.923 54 T HN 0.568 nan 8.240 nan 0.000 0.468 55 M N 3.631 123.195 119.600 -0.060 0.000 2.662 55 M HA 0.592 5.075 4.480 0.004 0.000 0.310 55 M C -1.673 174.627 176.300 -0.001 0.000 1.204 55 M CA -1.097 54.200 55.300 -0.006 0.000 0.891 55 M CB 2.066 34.713 32.600 0.078 0.000 1.732 55 M HN 0.714 nan 8.290 nan 0.000 0.467 56 Y N 3.447 123.726 120.300 -0.035 0.000 2.334 56 Y HA 0.711 5.263 4.550 0.002 0.000 0.328 56 Y C -1.925 173.964 175.900 -0.018 0.000 1.130 56 Y CA -0.731 57.349 58.100 -0.034 0.000 1.163 56 Y CB 1.285 39.729 38.460 -0.028 0.000 1.207 56 Y HN 0.717 nan 8.280 nan 0.000 0.471 57 L N 4.828 125.213 121.223 -1.396 0.000 2.666 57 L HA 0.269 4.611 4.340 0.004 0.000 0.259 57 L C -0.922 175.480 176.870 -0.780 0.000 0.919 57 L CA -0.452 53.847 54.840 -0.902 0.000 0.927 57 L CB 1.739 43.569 42.059 -0.382 0.000 1.423 57 L HN 0.867 nan 8.230 nan 0.000 0.426 58 E N 3.419 123.334 120.200 -0.475 0.000 2.197 58 E HA -0.234 4.118 4.350 0.004 0.000 0.184 58 E C -0.522 176.014 176.600 -0.107 0.000 1.439 58 E CA 0.915 57.206 56.400 -0.182 0.000 0.688 58 E CB -0.835 28.798 29.700 -0.111 0.000 1.090 58 E HN 0.771 nan 8.360 nan 0.000 0.341 59 D N -1.573 118.843 120.400 0.027 0.000 2.911 59 D HA -0.236 4.406 4.640 0.004 0.000 0.227 59 D C 0.326 176.697 176.300 0.119 0.000 1.164 59 D CA 2.090 56.190 54.000 0.168 0.000 0.782 59 D CB -0.924 39.932 40.800 0.094 0.000 1.094 59 D HN 0.783 nan 8.370 nan 0.000 0.425 60 R N -2.789 117.720 120.500 0.016 0.000 2.762 60 R HA 0.692 5.035 4.340 0.004 0.000 0.271 60 R C -0.935 175.338 176.300 -0.044 0.000 1.038 60 R CA -0.898 55.209 56.100 0.012 0.000 0.906 60 R CB 0.795 31.079 30.300 -0.028 0.000 1.259 60 R HN -0.011 nan 8.270 nan 0.000 0.457 61 T N -1.110 113.431 114.554 -0.023 0.000 2.888 61 T HA 0.668 5.020 4.350 0.004 0.000 0.284 61 T C -0.062 174.543 174.700 -0.159 0.000 1.017 61 T CA -0.590 61.479 62.100 -0.050 0.000 1.022 61 T CB 1.703 70.575 68.868 0.006 0.000 1.013 61 T HN 0.879 nan 8.240 nan 0.000 0.465 62 V N 0.107 119.877 119.914 -0.240 0.000 2.638 62 V HA 0.688 4.810 4.120 0.004 0.000 0.306 62 V C -0.573 175.318 176.094 -0.337 0.000 1.052 62 V CA -1.402 60.623 62.300 -0.458 0.000 0.885 62 V CB 1.624 32.962 31.823 -0.808 0.000 0.999 62 V HN 0.966 nan 8.190 nan 0.000 0.424 63 R N 4.500 124.826 120.500 -0.289 0.000 2.202 63 R HA 0.668 5.010 4.340 0.004 0.000 0.334 63 R C -0.944 175.311 176.300 -0.076 0.000 1.036 63 R CA -0.415 55.614 56.100 -0.119 0.000 0.878 63 R CB 1.167 31.458 30.300 -0.015 0.000 1.067 63 R HN 0.719 nan 8.270 nan 0.000 0.457 64 L N 2.781 123.975 121.223 -0.047 0.000 2.317 64 L HA 0.375 4.717 4.340 0.004 0.000 0.281 64 L C 0.041 176.886 176.870 -0.042 0.000 1.024 64 L CA -0.616 54.245 54.840 0.036 0.000 0.810 64 L CB 1.636 43.755 42.059 0.100 0.000 1.240 64 L HN 0.485 nan 8.230 nan 0.000 0.427 65 Q N 3.781 123.555 119.800 -0.043 0.000 2.307 65 Q HA 0.589 4.931 4.340 0.004 0.000 0.262 65 Q C -1.582 174.286 176.000 -0.219 0.000 0.961 65 Q CA -0.628 55.012 55.803 -0.271 0.000 0.882 65 Q CB 1.621 30.183 28.738 -0.293 0.000 1.264 65 Q HN 0.583 nan 8.270 nan 0.000 0.446 66 L N 3.877 124.914 121.223 -0.309 0.000 2.322 66 L HA 0.523 4.865 4.340 0.004 0.000 0.281 66 L C -1.060 175.698 176.870 -0.185 0.000 1.014 66 L CA -0.723 54.063 54.840 -0.089 0.000 0.815 66 L CB 1.181 43.229 42.059 -0.018 0.000 1.247 66 L HN 0.649 nan 8.230 nan 0.000 0.421 67 W N 2.071 123.464 121.300 0.154 0.000 2.417 67 W HA 0.317 4.980 4.660 0.005 0.000 0.315 67 W C -0.120 176.415 176.519 0.027 0.000 1.045 67 W CA -0.354 57.063 57.345 0.121 0.000 1.221 67 W CB 1.776 31.359 29.460 0.206 0.000 1.309 67 W HN 0.349 nan 8.180 nan 0.000 0.453 68 D N 2.127 122.653 120.400 0.210 0.000 2.163 68 D HA 0.403 5.045 4.640 0.004 0.000 0.248 68 D C -0.180 176.027 176.300 -0.154 0.000 1.035 68 D CA -0.026 53.984 54.000 0.016 0.000 0.872 68 D CB 1.500 42.294 40.800 -0.010 0.000 1.183 68 D HN 0.303 nan 8.370 nan 0.000 0.445 69 T N -0.293 114.113 114.554 -0.247 0.000 2.924 69 T HA 0.844 5.197 4.350 0.004 0.000 0.291 69 T C -0.010 174.600 174.700 -0.149 0.000 1.045 69 T CA -0.863 61.008 62.100 -0.382 0.000 1.015 69 T CB 1.578 70.121 68.868 -0.542 0.000 1.103 69 T HN 0.357 nan 8.240 nan 0.000 0.496 78 L N 2.369 123.637 121.223 0.074 0.000 2.477 78 L HA 0.315 4.658 4.340 0.004 0.000 0.220 78 L C 1.972 178.900 176.870 0.098 0.000 1.106 78 L CA 0.583 55.435 54.840 0.020 0.000 0.851 78 L CB -1.001 41.085 42.059 0.046 0.000 0.994 78 L HN 0.382 nan 8.230 nan 0.000 0.462 79 I N 1.385 122.104 120.570 0.249 0.000 2.151 79 I HA -0.195 3.978 4.170 0.004 0.000 0.243 79 I C 0.034 176.277 176.117 0.209 0.000 1.080 79 I CA 1.653 63.158 61.300 0.341 0.000 1.339 79 I CB -2.363 35.845 38.000 0.347 0.000 1.039 79 I HN 0.150 nan 8.210 nan 0.000 0.409 80 P HA -0.087 nan 4.420 nan 0.000 0.216 80 P C 2.043 179.335 177.300 -0.014 0.000 1.150 80 P CA 1.463 64.592 63.100 0.048 0.000 0.837 80 P CB 0.045 31.759 31.700 0.023 0.000 0.786 81 S N -1.834 113.808 115.700 -0.097 0.000 2.356 81 S HA -0.174 4.298 4.470 0.004 0.000 0.223 81 S C 1.707 176.141 174.600 -0.277 0.000 1.032 81 S CA 1.224 59.292 58.200 -0.219 0.000 1.005 81 S CB -1.163 61.827 63.200 -0.350 0.000 0.867 81 S HN 0.158 nan 8.310 nan 0.000 0.449 82 Y N 1.781 121.933 120.300 -0.246 0.000 2.097 82 Y HA -0.079 4.473 4.550 0.004 0.000 0.282 82 Y C 2.203 177.995 175.900 -0.181 0.000 1.152 82 Y CA 0.834 58.716 58.100 -0.363 0.000 1.136 82 Y CB -0.669 37.639 38.460 -0.253 0.000 0.975 82 Y HN 0.202 nan 8.280 nan 0.000 0.498 83 I N -0.321 120.309 120.570 0.101 0.000 2.264 83 I HA -0.330 3.842 4.170 0.004 0.000 0.248 83 I C 2.300 178.443 176.117 0.043 0.000 1.111 83 I CA 1.467 62.813 61.300 0.077 0.000 1.382 83 I CB -0.449 37.604 38.000 0.089 0.000 1.060 83 I HN 0.167 nan 8.210 nan 0.000 0.418 84 R N 0.334 120.841 120.500 0.011 0.000 2.148 84 R HA -0.174 4.168 4.340 0.004 0.000 0.227 84 R C 1.550 177.862 176.300 0.019 0.000 1.103 84 R CA 1.437 57.541 56.100 0.006 0.000 0.983 84 R CB -0.253 30.037 30.300 -0.016 0.000 0.874 84 R HN 0.299 nan 8.270 nan 0.000 0.451 85 D N -0.343 120.066 120.400 0.015 0.000 2.350 85 D HA 0.028 4.670 4.640 0.004 0.000 0.213 85 D C -0.573 175.833 176.300 0.177 0.000 1.031 85 D CA 0.232 54.284 54.000 0.086 0.000 0.861 85 D CB 0.446 41.284 40.800 0.064 0.000 0.926 85 D HN -0.075 nan 8.370 nan 0.000 0.520 86 S N -0.888 114.900 115.700 0.147 0.000 2.437 86 S HA 0.213 4.685 4.470 0.004 0.000 0.305 86 S C 1.113 175.769 174.600 0.093 0.000 1.109 86 S CA -0.536 57.770 58.200 0.177 0.000 1.099 86 S CB 1.650 64.972 63.200 0.203 0.000 1.004 86 S HN 0.283 nan 8.310 nan 0.000 0.475 87 T N -0.715 113.883 114.554 0.074 0.000 3.088 87 T HA 0.158 4.510 4.350 0.004 0.000 0.259 87 T C 0.420 175.124 174.700 0.007 0.000 1.122 87 T CA 0.180 62.289 62.100 0.015 0.000 1.095 87 T CB -0.135 68.710 68.868 -0.037 0.000 0.930 87 T HN 0.344 nan 8.240 nan 0.000 0.508 88 V N 1.055 120.985 119.914 0.026 0.000 2.638 88 V HA 0.772 4.895 4.120 0.004 0.000 0.306 88 V C -0.566 175.502 176.094 -0.043 0.000 1.052 88 V CA -1.351 60.938 62.300 -0.018 0.000 0.885 88 V CB 1.591 33.398 31.823 -0.027 0.000 0.999 88 V HN 0.517 nan 8.190 nan 0.000 0.424 89 A N 4.186 126.954 122.820 -0.085 0.000 2.318 89 A HA 0.841 5.163 4.320 0.004 0.000 0.317 89 A C -0.850 176.591 177.584 -0.239 0.000 1.159 89 A CA -0.537 51.426 52.037 -0.123 0.000 0.799 89 A CB 1.493 20.463 19.000 -0.050 0.000 1.194 89 A HN 0.719 nan 8.150 nan 0.000 0.479 90 V N 3.887 123.540 119.914 -0.435 0.000 2.311 90 V HA 0.265 4.387 4.120 0.004 0.000 0.275 90 V C -0.193 175.653 176.094 -0.413 0.000 1.022 90 V CA -0.467 61.483 62.300 -0.583 0.000 0.830 90 V CB 1.169 32.236 31.823 -1.260 0.000 1.012 90 V HN 0.605 nan 8.190 nan 0.000 0.452 91 V N 6.491 126.283 119.914 -0.204 0.000 2.348 91 V HA 0.367 4.490 4.120 0.004 0.000 0.270 91 V C 0.096 176.191 176.094 0.002 0.000 1.037 91 V CA -0.311 61.938 62.300 -0.085 0.000 0.872 91 V CB 1.503 33.354 31.823 0.047 0.000 1.002 91 V HN 0.613 nan 8.190 nan 0.000 0.464 92 V N 6.526 126.435 119.914 -0.008 0.000 2.547 92 V HA 0.620 4.742 4.120 0.004 0.000 0.299 92 V C -0.479 175.736 176.094 0.203 0.000 1.040 92 V CA -0.679 61.658 62.300 0.062 0.000 0.913 92 V CB 1.434 33.277 31.823 0.034 0.000 0.992 92 V HN 0.858 nan 8.190 nan 0.000 0.449 93 Y N 0.562 120.932 120.300 0.117 0.000 2.665 93 Y HA 0.831 5.384 4.550 0.004 0.000 0.336 93 Y C -0.894 175.082 175.900 0.127 0.000 1.085 93 Y CA -1.731 56.467 58.100 0.164 0.000 1.096 93 Y CB 1.394 40.025 38.460 0.285 0.000 1.301 93 Y HN 0.516 nan 8.280 nan 0.000 0.493 94 D N 1.423 121.973 120.400 0.250 0.000 2.381 94 D HA 0.196 4.838 4.640 0.004 0.000 0.235 94 D C 0.755 177.162 176.300 0.178 0.000 1.068 94 D CA -0.691 53.373 54.000 0.106 0.000 0.832 94 D CB 1.232 42.110 40.800 0.129 0.000 1.101 94 D HN 0.772 nan 8.370 nan 0.000 0.515 95 I N 1.489 122.077 120.570 0.031 0.000 2.800 95 I HA -0.094 4.079 4.170 0.004 0.000 0.266 95 I C 1.280 177.448 176.117 0.084 0.000 1.249 95 I CA 1.413 62.767 61.300 0.089 0.000 1.458 95 I CB -0.475 37.523 38.000 -0.003 0.000 1.093 95 I HN 0.339 nan 8.210 nan 0.000 0.466 96 T N -2.845 111.756 114.554 0.079 0.000 3.069 96 T HA 0.167 4.519 4.350 0.004 0.000 0.252 96 T C 0.609 175.361 174.700 0.086 0.000 1.053 96 T CA -0.401 61.737 62.100 0.063 0.000 0.964 96 T CB -0.374 68.521 68.868 0.045 0.000 1.005 96 T HN 0.394 nan 8.240 nan 0.000 0.532 97 N N 1.161 119.940 118.700 0.132 0.000 2.524 97 N HA 0.330 5.072 4.740 0.004 0.000 0.261 97 N C 0.758 176.375 175.510 0.178 0.000 0.998 97 N CA -0.302 52.833 53.050 0.141 0.000 0.915 97 N CB 1.406 39.982 38.487 0.148 0.000 1.187 97 N HN 0.176 nan 8.380 nan 0.000 0.507 98 L N 2.779 124.085 121.223 0.138 0.000 2.042 98 L HA -0.194 4.148 4.340 0.004 0.000 0.210 98 L C 2.104 179.073 176.870 0.165 0.000 1.076 98 L CA 1.203 56.136 54.840 0.154 0.000 0.749 98 L CB -0.356 41.766 42.059 0.106 0.000 0.893 98 L HN 0.548 nan 8.230 nan 0.000 0.432 99 N N -0.136 118.640 118.700 0.128 0.000 2.120 99 N HA -0.209 4.534 4.740 0.004 0.000 0.188 99 N C 2.020 177.613 175.510 0.139 0.000 1.024 99 N CA 1.575 54.690 53.050 0.107 0.000 0.852 99 N CB -0.051 38.490 38.487 0.090 0.000 1.003 99 N HN 0.355 nan 8.380 nan 0.000 0.424 100 S N -0.984 114.833 115.700 0.194 0.000 2.382 100 S HA -0.157 4.315 4.470 0.004 0.000 0.228 100 S C 1.959 176.724 174.600 0.275 0.000 1.027 100 S CA 0.727 59.080 58.200 0.254 0.000 0.991 100 S CB -0.867 62.508 63.200 0.293 0.000 0.823 100 S HN 0.399 nan 8.310 nan 0.000 0.469 101 F N 2.352 122.326 119.950 0.040 0.000 2.163 101 F HA 0.107 4.637 4.527 0.004 0.000 0.297 101 F C 2.708 178.423 175.800 -0.141 0.000 1.094 101 F CA 1.473 59.335 58.000 -0.231 0.000 1.290 101 F CB -0.789 38.011 39.000 -0.334 0.000 1.017 101 F HN 0.310 nan 8.300 nan 0.000 0.483 102 Q N -0.314 119.419 119.800 -0.113 0.000 2.124 102 Q HA -0.209 4.134 4.340 0.004 0.000 0.202 102 Q C 1.857 177.753 176.000 -0.174 0.000 0.977 102 Q CA 1.472 57.154 55.803 -0.202 0.000 0.850 102 Q CB -0.110 28.590 28.738 -0.063 0.000 0.901 102 Q HN 0.363 nan 8.270 nan 0.000 0.429 103 Q N -0.288 119.479 119.800 -0.056 0.000 2.488 103 Q HA -0.067 4.276 4.340 0.004 0.000 0.211 103 Q C 1.961 177.985 176.000 0.039 0.000 0.967 103 Q CA 1.435 57.222 55.803 -0.027 0.000 0.926 103 Q CB -0.043 28.741 28.738 0.076 0.000 0.992 103 Q HN 0.603 nan 8.270 nan 0.000 0.506 104 T N -2.611 111.958 114.554 0.025 0.000 2.833 104 T HA -0.065 4.288 4.350 0.004 0.000 0.269 104 T C 2.045 176.760 174.700 0.025 0.000 1.054 104 T CA 1.414 63.584 62.100 0.116 0.000 1.135 104 T CB -0.125 68.746 68.868 0.005 0.000 0.869 104 T HN 0.061 nan 8.240 nan 0.000 0.466 105 S N 1.445 117.074 115.700 -0.119 0.000 2.382 105 S HA -0.050 4.422 4.470 0.004 0.000 0.228 105 S C 1.959 176.503 174.600 -0.092 0.000 1.027 105 S CA 1.279 59.411 58.200 -0.114 0.000 0.991 105 S CB -0.348 62.755 63.200 -0.162 0.000 0.823 105 S HN 0.688 nan 8.310 nan 0.000 0.469 106 K N 0.186 120.493 120.400 -0.155 0.000 2.026 106 K HA -0.154 4.169 4.320 0.004 0.000 0.208 106 K C 1.805 178.270 176.600 -0.225 0.000 1.048 106 K CA 1.506 57.638 56.287 -0.259 0.000 0.929 106 K CB -0.273 31.959 32.500 -0.446 0.000 0.713 106 K HN 0.437 nan 8.250 nan 0.000 0.439 107 W N 1.053 122.337 121.300 -0.026 0.000 2.381 107 W HA -0.052 4.611 4.660 0.004 0.000 0.301 107 W C 2.026 178.534 176.519 -0.018 0.000 1.205 107 W CA 0.447 57.784 57.345 -0.013 0.000 1.285 107 W CB -0.155 29.304 29.460 -0.001 0.000 1.133 107 W HN 0.038 nan 8.180 nan 0.000 0.521 108 I N 0.157 120.840 120.570 0.188 0.000 2.252 108 I HA -0.281 3.891 4.170 0.004 0.000 0.245 108 I C 1.860 178.008 176.117 0.052 0.000 1.102 108 I CA 1.316 62.675 61.300 0.098 0.000 1.385 108 I CB -0.547 37.487 38.000 0.057 0.000 1.064 108 I HN -0.098 nan 8.210 nan 0.000 0.414 109 D N 0.906 121.316 120.400 0.016 0.000 2.117 109 D HA -0.178 4.465 4.640 0.004 0.000 0.197 109 D C 1.760 178.061 176.300 0.001 0.000 0.987 109 D CA 1.199 55.193 54.000 -0.011 0.000 0.829 109 D CB -0.394 40.378 40.800 -0.047 0.000 0.961 109 D HN 0.287 nan 8.370 nan 0.000 0.460 110 D N 0.142 120.550 120.400 0.013 0.000 2.123 110 D HA -0.109 4.534 4.640 0.004 0.000 0.196 110 D C 2.301 178.638 176.300 0.061 0.000 0.992 110 D CA 0.450 54.471 54.000 0.034 0.000 0.833 110 D CB -0.310 40.535 40.800 0.076 0.000 0.954 110 D HN 0.084 nan 8.370 nan 0.000 0.455 111 V N 0.838 120.802 119.914 0.083 0.000 2.295 111 V HA -0.246 3.876 4.120 0.004 0.000 0.246 111 V C 2.487 178.602 176.094 0.036 0.000 1.049 111 V CA 1.564 63.903 62.300 0.066 0.000 1.024 111 V CB -0.321 31.540 31.823 0.063 0.000 0.648 111 V HN 0.011 nan 8.190 nan 0.000 0.447 112 R N 0.142 120.658 120.500 0.025 0.000 2.096 112 R HA -0.111 4.232 4.340 0.004 0.000 0.235 112 R C 2.415 178.719 176.300 0.008 0.000 1.127 112 R CA 1.869 57.976 56.100 0.012 0.000 0.968 112 R CB -1.323 28.980 30.300 0.004 0.000 0.861 112 R HN 0.523 nan 8.270 nan 0.000 0.440 113 T N 0.870 115.428 114.554 0.007 0.000 2.788 113 T HA -0.091 4.261 4.350 0.004 0.000 0.268 113 T C 1.318 176.021 174.700 0.007 0.000 1.044 113 T CA 1.288 63.389 62.100 0.002 0.000 1.139 113 T CB -0.037 68.829 68.868 -0.003 0.000 0.867 113 T HN 0.280 nan 8.240 nan 0.000 0.454 114 E N 0.932 121.141 120.200 0.016 0.000 2.060 114 E HA 0.060 4.413 4.350 0.004 0.000 0.189 114 E C 2.122 178.730 176.600 0.013 0.000 0.974 114 E CA 0.801 57.211 56.400 0.017 0.000 0.808 114 E CB 0.017 29.735 29.700 0.030 0.000 0.768 114 E HN 0.416 nan 8.360 nan 0.000 0.453 115 R N -0.233 120.276 120.500 0.015 0.000 2.437 115 R HA 0.218 4.560 4.340 0.004 0.000 0.257 115 R C 1.151 177.454 176.300 0.005 0.000 0.927 115 R CA 0.383 56.489 56.100 0.010 0.000 1.078 115 R CB 1.199 31.507 30.300 0.013 0.000 1.161 115 R HN 0.158 nan 8.270 nan 0.000 0.529 116 G N 1.510 110.313 108.800 0.005 0.000 2.561 116 G HA2 -0.427 3.535 3.960 0.004 0.000 0.289 116 G HA3 -0.427 3.535 3.960 0.004 0.000 0.289 116 G C 0.712 175.612 174.900 0.001 0.000 1.169 116 G CA 0.659 45.760 45.100 0.001 0.000 0.980 116 G HN 0.384 nan 8.290 nan 0.000 0.550 117 S N -0.148 115.551 115.700 -0.002 0.000 2.540 117 S HA 0.321 4.793 4.470 0.004 0.000 0.218 117 S C 0.802 175.399 174.600 -0.005 0.000 0.977 117 S CA 1.234 59.432 58.200 -0.003 0.000 0.918 117 S CB 0.639 63.837 63.200 -0.004 0.000 0.806 117 S HN 0.773 nan 8.310 nan 0.000 0.496 118 D N 1.777 122.174 120.400 -0.005 0.000 2.801 118 D HA 0.415 5.057 4.640 0.004 0.000 0.232 118 D C -0.529 175.765 176.300 -0.009 0.000 1.128 118 D CA -0.011 53.984 54.000 -0.009 0.000 1.003 118 D CB 0.115 40.910 40.800 -0.008 0.000 1.110 118 D HN 0.192 nan 8.370 nan 0.000 0.477 119 V N 1.539 121.447 119.914 -0.010 0.000 3.236 119 V HA 0.369 4.491 4.120 0.004 0.000 0.287 119 V C -1.549 174.536 176.094 -0.015 0.000 1.491 119 V CA -0.915 61.379 62.300 -0.010 0.000 1.037 119 V CB 1.888 33.711 31.823 -0.001 0.000 1.160 119 V HN 0.094 nan 8.190 nan 0.000 0.453 120 I N 5.429 125.986 120.570 -0.022 0.000 2.354 120 I HA 0.544 4.717 4.170 0.004 0.000 0.292 120 I C -0.535 175.558 176.117 -0.041 0.000 0.989 120 I CA -0.464 60.819 61.300 -0.028 0.000 1.188 120 I CB 1.635 39.615 38.000 -0.032 0.000 1.342 120 I HN 0.411 nan 8.210 nan 0.000 0.457 121 I N 6.536 127.085 120.570 -0.035 0.000 2.474 121 I HA 0.439 4.611 4.170 0.004 0.000 0.294 121 I C -0.571 175.516 176.117 -0.050 0.000 1.005 121 I CA -0.738 60.535 61.300 -0.044 0.000 1.113 121 I CB 2.106 40.099 38.000 -0.012 0.000 1.289 121 I HN 0.493 nan 8.210 nan 0.000 0.436 122 M N 7.601 127.144 119.600 -0.096 0.000 2.190 122 M HA 0.451 4.934 4.480 0.004 0.000 0.312 122 M C -1.849 174.410 176.300 -0.067 0.000 0.990 122 M CA -0.619 54.621 55.300 -0.100 0.000 0.927 122 M CB 1.600 34.078 32.600 -0.203 0.000 1.571 122 M HN 0.450 nan 8.290 nan 0.000 0.427 123 L N 6.676 127.932 121.223 0.055 0.000 2.276 123 L HA 0.721 5.064 4.340 0.004 0.000 0.286 123 L C -1.475 175.440 176.870 0.075 0.000 1.061 123 L CA -0.102 54.850 54.840 0.186 0.000 0.807 123 L CB 1.083 43.386 42.059 0.407 0.000 1.177 123 L HN 0.600 nan 8.230 nan 0.000 0.429 124 V N 4.829 124.757 119.914 0.024 0.000 2.444 124 V HA 0.568 4.690 4.120 0.004 0.000 0.294 124 V C 0.592 176.451 176.094 -0.392 0.000 1.022 124 V CA -0.474 61.697 62.300 -0.215 0.000 0.850 124 V CB 1.380 33.076 31.823 -0.212 0.000 0.992 124 V HN 0.906 nan 8.190 nan 0.000 0.426 125 G N 3.102 111.543 108.800 -0.598 0.000 2.546 125 G HA2 0.355 4.317 3.960 0.004 0.000 0.320 125 G HA3 0.355 4.317 3.960 0.004 0.000 0.320 125 G C -0.287 174.308 174.900 -0.508 0.000 0.984 125 G CA -0.272 44.224 45.100 -1.007 0.000 1.183 125 G HN 0.634 nan 8.290 nan 0.000 0.443 126 N N 1.268 119.712 118.700 -0.426 0.000 2.476 126 N HA 0.330 5.072 4.740 0.004 0.000 0.275 126 N C 0.557 175.993 175.510 -0.123 0.000 1.190 126 N CA -0.514 52.423 53.050 -0.189 0.000 0.977 126 N CB 0.527 38.952 38.487 -0.103 0.000 1.200 126 N HN 0.478 nan 8.380 nan 0.000 0.515 127 K N -1.036 119.323 120.400 -0.069 0.000 3.263 127 K HA -0.156 4.166 4.320 0.004 0.000 0.277 127 K C 0.428 176.986 176.600 -0.069 0.000 1.207 127 K CA 0.825 57.079 56.287 -0.054 0.000 0.818 127 K CB -2.577 29.910 32.500 -0.021 0.000 1.313 127 K HN 0.857 nan 8.250 nan 0.000 0.512 128 T N -1.448 113.057 114.554 -0.083 0.000 2.977 128 T HA -0.188 4.164 4.350 0.004 0.000 0.271 128 T C 1.458 176.080 174.700 -0.130 0.000 1.105 128 T CA 1.555 63.587 62.100 -0.112 0.000 1.116 128 T CB -0.247 68.519 68.868 -0.169 0.000 0.878 128 T HN 0.484 nan 8.240 nan 0.000 0.509 129 D N 1.665 121.993 120.400 -0.119 0.000 2.264 129 D HA -0.092 4.551 4.640 0.004 0.000 0.208 129 D C 1.233 177.485 176.300 -0.080 0.000 0.966 129 D CA 0.455 54.386 54.000 -0.114 0.000 0.864 129 D CB -0.358 40.370 40.800 -0.120 0.000 0.933 129 D HN 0.438 nan 8.370 nan 0.000 0.499 130 L N 1.206 122.393 121.223 -0.060 0.000 2.873 130 L HA 0.283 4.626 4.340 0.004 0.000 0.236 130 L C 1.980 178.830 176.870 -0.034 0.000 1.375 130 L CA -0.525 54.294 54.840 -0.035 0.000 1.239 130 L CB 0.125 42.175 42.059 -0.015 0.000 1.603 130 L HN -0.028 nan 8.230 nan 0.000 0.430 131 A N 0.005 122.797 122.820 -0.047 0.000 1.940 131 A HA -0.247 4.076 4.320 0.004 0.000 0.219 131 A C 1.879 179.447 177.584 -0.027 0.000 1.176 131 A CA 1.885 53.896 52.037 -0.043 0.000 0.631 131 A CB -0.251 18.715 19.000 -0.055 0.000 0.814 131 A HN 0.498 nan 8.150 nan 0.000 0.446 132 D N -1.380 119.007 120.400 -0.021 0.000 2.378 132 D HA 0.015 4.657 4.640 0.004 0.000 0.227 132 D C 1.097 177.394 176.300 -0.005 0.000 1.012 132 D CA 0.673 54.666 54.000 -0.012 0.000 0.905 132 D CB 0.177 40.971 40.800 -0.010 0.000 0.895 132 D HN 0.148 nan 8.370 nan 0.000 0.532 133 K N -0.016 120.382 120.400 -0.003 0.000 2.501 133 K HA 0.127 4.449 4.320 0.004 0.000 0.204 133 K C 0.130 176.735 176.600 0.008 0.000 1.067 133 K CA -0.376 55.915 56.287 0.006 0.000 1.060 133 K CB 0.701 33.208 32.500 0.012 0.000 0.873 133 K HN 0.077 nan 8.250 nan 0.000 0.540 134 R N 1.421 121.921 120.500 -0.001 0.000 2.585 134 R HA -0.032 4.310 4.340 0.004 0.000 0.275 134 R C 0.511 176.813 176.300 0.003 0.000 1.018 134 R CA 0.809 56.908 56.100 -0.000 0.000 1.072 134 R CB 0.544 30.837 30.300 -0.012 0.000 0.953 134 R HN -0.005 nan 8.270 nan 0.000 0.419 135 Q N 3.065 122.870 119.800 0.007 0.000 2.288 135 Q HA 0.190 4.532 4.340 0.004 0.000 0.256 135 Q C -0.388 175.592 176.000 -0.034 0.000 0.835 135 Q CA 0.295 56.099 55.803 0.003 0.000 0.958 135 Q CB 0.852 29.607 28.738 0.029 0.000 1.125 135 Q HN 0.519 nan 8.270 nan 0.000 0.513 136 I N 1.466 121.999 120.570 -0.063 0.000 2.436 136 I HA 0.155 4.327 4.170 0.004 0.000 0.289 136 I C 0.415 176.464 176.117 -0.113 0.000 1.010 136 I CA -0.583 60.607 61.300 -0.184 0.000 1.098 136 I CB 1.889 39.632 38.000 -0.430 0.000 1.266 136 I HN -0.110 nan 8.210 nan 0.000 0.434 137 T N 2.373 116.859 114.554 -0.113 0.000 2.828 137 T HA 0.292 4.645 4.350 0.004 0.000 0.290 137 T C 1.255 175.931 174.700 -0.040 0.000 1.019 137 T CA -0.372 61.694 62.100 -0.057 0.000 1.031 137 T CB 1.025 69.863 68.868 -0.049 0.000 1.001 137 T HN 0.602 nan 8.240 nan 0.000 0.531 138 I N 0.273 120.855 120.570 0.021 0.000 2.394 138 I HA -0.102 4.071 4.170 0.004 0.000 0.251 138 I C 2.174 178.272 176.117 -0.032 0.000 1.136 138 I CA 1.442 62.799 61.300 0.094 0.000 1.425 138 I CB -0.118 37.968 38.000 0.142 0.000 1.079 138 I HN 0.712 nan 8.210 nan 0.000 0.425 139 E N 0.994 121.166 120.200 -0.047 0.000 2.110 139 E HA -0.240 4.113 4.350 0.004 0.000 0.193 139 E C 2.013 178.537 176.600 -0.127 0.000 0.988 139 E CA 1.405 57.759 56.400 -0.078 0.000 0.804 139 E CB -0.160 29.514 29.700 -0.043 0.000 0.745 139 E HN 0.564 nan 8.360 nan 0.000 0.458 140 E N -0.375 119.751 120.200 -0.123 0.000 2.106 140 E HA -0.087 4.265 4.350 0.004 0.000 0.192 140 E C 2.141 178.661 176.600 -0.134 0.000 0.984 140 E CA 0.902 57.236 56.400 -0.109 0.000 0.806 140 E CB -0.213 29.403 29.700 -0.139 0.000 0.750 140 E HN 0.361 nan 8.360 nan 0.000 0.458 141 G N 1.431 110.060 108.800 -0.285 0.000 2.402 141 G HA2 -0.269 3.693 3.960 0.004 0.000 0.216 141 G HA3 -0.269 3.693 3.960 0.004 0.000 0.216 141 G C 1.284 175.625 174.900 -0.932 0.000 1.162 141 G CA 0.528 45.393 45.100 -0.391 0.000 0.777 141 G HN 0.200 nan 8.290 nan 0.000 0.539 142 E N -0.140 119.435 120.200 -1.041 0.000 2.110 142 E HA -0.166 4.187 4.350 0.004 0.000 0.193 142 E C 2.443 178.859 176.600 -0.307 0.000 0.988 142 E CA 1.098 57.055 56.400 -0.739 0.000 0.804 142 E CB -0.079 29.406 29.700 -0.359 0.000 0.745 142 E HN 0.410 nan 8.360 nan 0.000 0.458 143 Q N 1.476 121.155 119.800 -0.203 0.000 2.050 143 Q HA -0.194 4.149 4.340 0.004 0.000 0.202 143 Q C 2.061 178.025 176.000 -0.060 0.000 0.980 143 Q CA 1.719 57.468 55.803 -0.091 0.000 0.840 143 Q CB -0.125 28.582 28.738 -0.051 0.000 0.898 143 Q HN 0.003 nan 8.270 nan 0.000 0.424 144 R N 0.125 120.605 120.500 -0.032 0.000 2.091 144 R HA -0.022 4.320 4.340 0.004 0.000 0.238 144 R C 2.005 178.291 176.300 -0.024 0.000 1.136 144 R CA 1.912 58.001 56.100 -0.018 0.000 0.959 144 R CB -1.073 29.249 30.300 0.037 0.000 0.856 144 R HN 0.317 nan 8.270 nan 0.000 0.437 145 A N 0.715 123.521 122.820 -0.024 0.000 1.902 145 A HA -0.193 4.129 4.320 0.004 0.000 0.217 145 A C 2.164 179.756 177.584 0.013 0.000 1.181 145 A CA 1.815 53.874 52.037 0.038 0.000 0.623 145 A CB -0.608 18.454 19.000 0.104 0.000 0.818 145 A HN 0.456 nan 8.150 nan 0.000 0.443 146 K N -0.039 120.350 120.400 -0.017 0.000 2.002 146 K HA -0.190 4.132 4.320 0.004 0.000 0.209 146 K C 1.858 178.451 176.600 -0.012 0.000 1.048 146 K CA 1.697 57.977 56.287 -0.011 0.000 0.930 146 K CB -0.246 32.240 32.500 -0.023 0.000 0.714 146 K HN 0.618 nan 8.250 nan 0.000 0.438 147 E N 0.392 120.579 120.200 -0.021 0.000 2.209 147 E HA -0.180 4.173 4.350 0.004 0.000 0.196 147 E C 1.730 178.317 176.600 -0.021 0.000 0.993 147 E CA 1.006 57.392 56.400 -0.023 0.000 0.819 147 E CB -0.011 29.670 29.700 -0.033 0.000 0.745 147 E HN 0.374 nan 8.360 nan 0.000 0.477 148 L N 0.006 121.219 121.223 -0.016 0.000 2.607 148 L HA 0.129 4.472 4.340 0.004 0.000 0.228 148 L C 0.283 177.154 176.870 0.001 0.000 1.123 148 L CA -0.234 54.600 54.840 -0.011 0.000 0.890 148 L CB 0.247 42.300 42.059 -0.011 0.000 1.103 148 L HN -0.098 nan 8.230 nan 0.000 0.468 149 S N 0.290 115.993 115.700 0.005 0.000 3.706 149 S HA -0.111 4.361 4.470 0.004 0.000 0.363 149 S C -0.019 174.592 174.600 0.018 0.000 0.999 149 S CA 0.677 58.883 58.200 0.010 0.000 1.143 149 S CB -1.823 61.379 63.200 0.003 0.000 0.902 149 S HN 0.389 nan 8.310 nan 0.000 0.476 150 V N -2.639 117.295 119.914 0.033 0.000 3.126 150 V HA 0.764 4.887 4.120 0.004 0.000 0.314 150 V C 0.381 176.517 176.094 0.071 0.000 1.138 150 V CA -1.531 60.795 62.300 0.043 0.000 1.034 150 V CB 1.846 33.700 31.823 0.052 0.000 1.075 150 V HN 0.295 nan 8.190 nan 0.000 0.442 151 M N 1.902 121.539 119.600 0.062 0.000 2.227 151 M HA 0.567 5.049 4.480 0.004 0.000 0.316 151 M C -0.910 175.496 176.300 0.175 0.000 1.144 151 M CA 0.016 55.366 55.300 0.083 0.000 1.121 151 M CB 1.185 33.795 32.600 0.016 0.000 1.440 151 M HN 0.770 nan 8.290 nan 0.000 0.473 152 F N 1.582 121.534 119.950 0.003 0.000 2.601 152 F HA 0.812 5.342 4.527 0.004 0.000 0.309 152 F C -1.581 174.221 175.800 0.004 0.000 1.089 152 F CA -0.891 57.125 58.000 0.027 0.000 0.940 152 F CB 1.268 40.306 39.000 0.062 0.000 1.273 152 F HN 0.519 nan 8.300 nan 0.000 0.450 153 I N 3.339 123.228 120.570 -1.136 0.000 2.882 153 I HA 0.316 4.489 4.170 0.004 0.000 0.298 153 I C -1.806 173.758 176.117 -0.921 0.000 1.462 153 I CA -0.347 60.466 61.300 -0.811 0.000 1.000 153 I CB 2.261 40.022 38.000 -0.398 0.000 1.340 153 I HN 0.643 nan 8.210 nan 0.000 0.462 154 E N 3.550 123.466 120.200 -0.472 0.000 2.195 154 E HA 0.604 4.956 4.350 0.004 0.000 0.271 154 E C -1.176 175.397 176.600 -0.046 0.000 0.923 154 E CA -0.567 55.687 56.400 -0.243 0.000 0.790 154 E CB 2.395 32.072 29.700 -0.038 0.000 1.155 154 E HN 0.665 nan 8.360 nan 0.000 0.402 155 T N -1.600 112.935 114.554 -0.033 0.000 2.812 155 T HA 0.565 4.917 4.350 0.004 0.000 0.294 155 T C -0.682 174.063 174.700 0.074 0.000 1.159 155 T CA -0.915 61.222 62.100 0.062 0.000 1.008 155 T CB 1.769 70.610 68.868 -0.046 0.000 1.289 155 T HN 0.235 nan 8.240 nan 0.000 0.514 156 S N -0.781 114.972 115.700 0.089 0.000 2.737 156 S HA 0.595 5.068 4.470 0.004 0.000 0.269 156 S C 0.901 175.479 174.600 -0.037 0.000 1.150 156 S CA -0.099 58.100 58.200 -0.002 0.000 1.077 156 S CB 0.672 63.861 63.200 -0.019 0.000 1.075 156 S HN 1.199 nan 8.310 nan 0.000 0.476 157 A N 4.756 127.543 122.820 -0.054 0.000 2.015 157 A HA 0.031 4.354 4.320 0.004 0.000 0.219 157 A C 1.960 179.377 177.584 -0.279 0.000 1.163 157 A CA 1.421 53.450 52.037 -0.013 0.000 0.646 157 A CB -0.353 18.739 19.000 0.153 0.000 0.806 157 A HN 0.800 nan 8.150 nan 0.000 0.448 158 K N -0.195 119.781 120.400 -0.708 0.000 2.025 158 K HA -0.139 4.183 4.320 0.004 0.000 0.207 158 K C 2.031 178.312 176.600 -0.532 0.000 1.049 158 K CA 1.969 57.466 56.287 -1.315 0.000 0.933 158 K CB -0.217 31.615 32.500 -1.113 0.000 0.714 158 K HN 0.581 nan 8.250 nan 0.000 0.438 159 T N -4.092 110.302 114.554 -0.268 0.000 3.051 159 T HA 0.217 4.570 4.350 0.004 0.000 0.255 159 T C 1.385 176.068 174.700 -0.028 0.000 1.085 159 T CA 0.683 62.718 62.100 -0.109 0.000 1.109 159 T CB 0.495 69.331 68.868 -0.055 0.000 0.921 159 T HN 0.422 nan 8.240 nan 0.000 0.488 160 G N 0.517 109.308 108.800 -0.015 0.000 2.194 160 G HA2 -0.270 3.693 3.960 0.004 0.000 0.236 160 G HA3 -0.270 3.693 3.960 0.004 0.000 0.236 160 G C -0.046 174.887 174.900 0.055 0.000 0.987 160 G CA -0.069 45.051 45.100 0.032 0.000 0.635 160 G HN 0.788 nan 8.290 nan 0.000 0.520 161 Y N 2.158 122.432 120.300 -0.043 0.000 2.802 161 Y HA 0.241 4.794 4.550 0.005 0.000 0.333 161 Y C 1.258 177.136 175.900 -0.036 0.000 1.244 161 Y CA 1.174 59.250 58.100 -0.039 0.000 1.558 161 Y CB 0.101 38.528 38.460 -0.056 0.000 1.233 161 Y HN 0.318 nan 8.280 nan 0.000 0.547 162 N N 2.367 120.685 118.700 -0.638 0.000 2.778 162 N HA -0.259 4.483 4.740 0.004 0.000 0.249 162 N C 0.750 176.138 175.510 -0.203 0.000 1.069 162 N CA 1.121 53.866 53.050 -0.509 0.000 0.831 162 N CB -1.327 36.753 38.487 -0.678 0.000 1.142 162 N HN 0.500 nan 8.380 nan 0.000 0.573 163 V N 0.195 120.068 119.914 -0.068 0.000 2.307 163 V HA -0.188 3.935 4.120 0.004 0.000 0.245 163 V C 2.371 178.562 176.094 0.162 0.000 1.045 163 V CA 2.169 64.512 62.300 0.073 0.000 1.024 163 V CB -0.276 31.639 31.823 0.153 0.000 0.651 163 V HN 0.421 nan 8.190 nan 0.000 0.449 164 K N 0.001 120.483 120.400 0.138 0.000 2.097 164 K HA -0.270 4.053 4.320 0.004 0.000 0.205 164 K C 2.241 178.887 176.600 0.076 0.000 1.050 164 K CA 1.788 58.186 56.287 0.186 0.000 0.938 164 K CB -0.065 32.522 32.500 0.144 0.000 0.718 164 K HN 0.413 nan 8.250 nan 0.000 0.442 165 Q N 0.992 120.776 119.800 -0.028 0.000 2.124 165 Q HA -0.158 4.185 4.340 0.004 0.000 0.202 165 Q C 1.953 177.879 176.000 -0.123 0.000 0.977 165 Q CA 1.328 57.082 55.803 -0.081 0.000 0.850 165 Q CB -0.296 28.355 28.738 -0.145 0.000 0.901 165 Q HN 0.371 nan 8.270 nan 0.000 0.429 166 L N -0.399 120.717 121.223 -0.179 0.000 1.989 166 L HA -0.117 4.226 4.340 0.004 0.000 0.211 166 L C 1.783 178.400 176.870 -0.423 0.000 1.071 166 L CA 1.938 56.578 54.840 -0.333 0.000 0.749 166 L CB -0.857 40.937 42.059 -0.441 0.000 0.890 166 L HN 0.308 nan 8.230 nan 0.000 0.431 167 F N -0.319 119.443 119.950 -0.313 0.000 2.206 167 F HA -0.053 4.476 4.527 0.004 0.000 0.298 167 F C 2.682 178.355 175.800 -0.211 0.000 1.090 167 F CA 1.221 58.992 58.000 -0.382 0.000 1.323 167 F CB -0.488 37.972 39.000 -0.901 0.000 1.028 167 F HN -0.001 nan 8.300 nan 0.000 0.492 168 R N 0.154 120.658 120.500 0.007 0.000 2.081 168 R HA -0.120 4.222 4.340 0.004 0.000 0.235 168 R C 2.346 178.623 176.300 -0.037 0.000 1.131 168 R CA 1.357 57.455 56.100 -0.005 0.000 0.960 168 R CB -0.283 30.017 30.300 0.001 0.000 0.856 168 R HN 0.266 nan 8.270 nan 0.000 0.436 169 R N 0.093 120.551 120.500 -0.071 0.000 2.075 169 R HA -0.101 4.241 4.340 0.004 0.000 0.232 169 R C 2.393 178.653 176.300 -0.066 0.000 1.126 169 R CA 1.713 57.770 56.100 -0.071 0.000 0.963 169 R CB -0.407 29.836 30.300 -0.094 0.000 0.858 169 R HN 0.210 nan 8.270 nan 0.000 0.435 170 V N -1.950 117.903 119.914 -0.102 0.000 2.548 170 V HA -0.011 4.112 4.120 0.004 0.000 0.249 170 V C 2.224 178.322 176.094 0.005 0.000 1.055 170 V CA 1.619 63.872 62.300 -0.078 0.000 1.065 170 V CB -0.781 30.951 31.823 -0.151 0.000 0.681 170 V HN 0.230 nan 8.190 nan 0.000 0.462 171 A N 0.395 123.232 122.820 0.028 0.000 1.930 171 A HA -0.144 4.179 4.320 0.004 0.000 0.217 171 A C 2.551 180.189 177.584 0.090 0.000 1.175 171 A CA 2.068 54.166 52.037 0.101 0.000 0.627 171 A CB -0.921 18.102 19.000 0.039 0.000 0.815 171 A HN 0.595 nan 8.150 nan 0.000 0.443 172 S N -0.312 115.404 115.700 0.026 0.000 2.382 172 S HA -0.028 4.445 4.470 0.004 0.000 0.228 172 S C 2.155 176.773 174.600 0.030 0.000 1.027 172 S CA 1.500 59.709 58.200 0.016 0.000 0.991 172 S CB -0.440 62.754 63.200 -0.010 0.000 0.823 172 S HN 0.784 nan 8.310 nan 0.000 0.469 173 A N 1.315 124.147 122.820 0.020 0.000 1.933 173 A HA 0.065 4.388 4.320 0.004 0.000 0.218 173 A C 2.204 179.802 177.584 0.023 0.000 1.175 173 A CA 1.321 53.365 52.037 0.012 0.000 0.628 173 A CB -0.740 18.256 19.000 -0.006 0.000 0.814 173 A HN 0.572 nan 8.150 nan 0.000 0.444 174 L N -0.677 120.580 121.223 0.056 0.000 2.046 174 L HA -0.153 4.190 4.340 0.004 0.000 0.208 174 L C 2.446 179.348 176.870 0.054 0.000 1.077 174 L CA 1.045 55.907 54.840 0.037 0.000 0.747 174 L CB -0.455 41.664 42.059 0.099 0.000 0.896 174 L HN 0.369 nan 8.230 nan 0.000 0.432 175 L N -0.839 120.476 121.223 0.154 0.000 2.265 175 L HA -0.102 4.240 4.340 0.004 0.000 0.215 175 L C 0.568 177.471 176.870 0.056 0.000 1.117 175 L CA 0.375 55.297 54.840 0.136 0.000 0.782 175 L CB -0.487 41.647 42.059 0.124 0.000 0.914 175 L HN 0.342 nan 8.230 nan 0.000 0.441 176 E N 0.000 120.221 120.200 0.035 0.000 2.725 176 E HA 0.000 4.352 4.350 0.004 0.000 0.291 176 E CA 0.000 56.409 56.400 0.016 0.000 0.976 176 E CB 0.000 29.703 29.700 0.005 0.000 0.812 176 E HN 0.000 nan 8.360 nan 0.000 0.440