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 1hgf_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI ENGWEGMIDG WYGFRHQNSE GTGQAADLKS TQAAIDQING DATA SEQUENCE KLNRVIEKTN EKFHQIEKEF SEVEGRIQDL EKYVEDTKID LWSYNAELLV DATA SEQUENCE ALENQHTIDL TDSEMNKLFE KTRRQLRENA EEMGNGCFKI YHKcDNAcIE DATA SEQUENCE SIRNGTYDHD VYRDEALNNR FQIKG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.888 174.900 -0.020 0.000 0.946 1 G CA 0.000 45.111 45.100 0.018 0.000 0.502 2 L N 0.162 121.342 121.223 -0.072 0.000 2.191 2 L HA -0.194 nan 4.340 nan 0.000 0.212 2 L C 0.951 177.491 176.870 -0.550 0.000 1.103 2 L CA 2.327 56.958 54.840 -0.350 0.000 0.769 2 L CB 0.411 42.141 42.059 -0.548 0.000 0.908 2 L HN -0.117 8.424 8.230 0.016 -0.301 0.438 3 F N -3.124 116.831 119.950 0.009 0.000 2.656 3 F HA 0.066 nan 4.527 nan 0.000 0.291 3 F C 0.865 176.693 175.800 0.046 0.000 1.122 3 F CA 0.503 58.521 58.000 0.029 0.000 1.427 3 F CB 0.672 39.687 39.000 0.025 0.000 1.125 3 F HN -0.184 8.474 8.300 0.205 -0.236 0.583 4 G N -2.975 105.895 108.800 0.116 0.000 2.143 4 G HA2 -0.458 nan 3.960 nan 0.000 0.248 4 G HA3 -0.458 nan 3.960 nan 0.000 0.248 4 G C -0.837 174.081 174.900 0.030 0.000 0.991 4 G CA 0.121 45.269 45.100 0.080 0.000 0.689 4 G HN -0.130 8.531 8.290 0.111 -0.305 0.522 5 A N 1.248 123.979 122.820 -0.149 0.000 1.922 5 A HA 0.268 nan 4.320 nan 0.000 0.216 5 A C -0.174 177.083 177.584 -0.545 0.000 1.370 5 A CA 0.828 52.399 52.037 -0.776 0.000 0.627 5 A CB 0.991 19.624 19.000 -0.612 0.000 1.060 5 A HN -0.185 8.198 8.150 -0.012 -0.240 0.487 6 I N -0.488 119.904 120.570 -0.297 0.000 2.683 6 I HA -0.439 nan 4.170 nan 0.000 0.286 6 I C -0.191 175.825 176.117 -0.167 0.000 1.175 6 I CA 1.812 62.982 61.300 -0.217 0.000 1.429 6 I CB -0.078 37.846 38.000 -0.125 0.000 1.371 6 I HN -0.572 7.786 8.210 -0.201 -0.269 0.569 7 A N 4.679 127.400 122.820 -0.165 0.000 2.783 7 A HA -0.336 nan 4.320 nan 0.000 0.292 7 A C -1.161 176.364 177.584 -0.100 0.000 1.495 7 A CA 0.940 52.908 52.037 -0.116 0.000 0.787 7 A CB -1.304 17.643 19.000 -0.087 0.000 1.017 7 A HN 0.589 8.622 8.150 -0.194 0.000 0.516 8 G N -2.221 106.497 108.800 -0.136 0.000 3.481 8 G HA2 0.175 nan 3.960 nan 0.000 0.180 8 G HA3 0.175 nan 3.960 nan 0.000 0.180 8 G C -0.474 174.392 174.900 -0.057 0.000 1.345 8 G CA -0.136 44.916 45.100 -0.079 0.000 1.104 8 G HN -0.289 7.876 8.290 -0.200 0.005 0.749 9 F N -0.330 119.552 119.950 -0.113 0.000 2.604 9 F HA 0.128 nan 4.527 nan 0.000 0.298 9 F C -0.136 175.576 175.800 -0.147 0.000 1.131 9 F CA 0.578 58.493 58.000 -0.142 0.000 1.457 9 F CB 0.704 39.577 39.000 -0.213 0.000 1.095 9 F HN -0.028 8.127 8.300 -0.075 0.101 0.574 10 I N 0.864 121.219 120.570 -0.358 0.000 2.347 10 I HA -0.014 nan 4.170 nan 0.000 0.283 10 I C 0.377 176.383 176.117 -0.184 0.000 1.058 10 I CA -0.768 60.361 61.300 -0.286 0.000 1.202 10 I CB -0.437 37.266 38.000 -0.495 0.000 1.386 10 I HN -0.421 7.432 8.210 -0.496 0.060 0.475 11 E N 7.994 128.145 120.200 -0.083 0.000 2.136 11 E HA -0.412 nan 4.350 nan 0.000 0.208 11 E C -0.728 175.829 176.600 -0.072 0.000 1.035 11 E CA 2.775 59.144 56.400 -0.053 0.000 0.838 11 E CB 0.165 29.861 29.700 -0.007 0.000 0.748 11 E HN 0.722 9.058 8.360 -0.040 0.000 0.459 12 N N -4.556 114.092 118.700 -0.088 0.000 3.179 12 N HA -0.005 nan 4.740 nan 0.000 0.250 12 N C -1.373 174.034 175.510 -0.170 0.000 1.507 12 N CA -0.562 52.430 53.050 -0.097 0.000 0.883 12 N CB 1.251 39.720 38.487 -0.030 0.000 1.435 12 N HN -0.419 7.911 8.380 -0.083 0.000 0.532 13 G N -2.343 106.363 108.800 -0.157 0.000 2.511 13 G HA2 0.231 nan 3.960 nan 0.000 0.316 13 G HA3 0.231 nan 3.960 nan 0.000 0.316 13 G C -1.082 173.781 174.900 -0.063 0.000 1.210 13 G CA -0.946 44.001 45.100 -0.254 0.000 0.969 13 G HN -0.054 8.179 8.290 -0.095 0.000 0.492 14 W N -0.754 120.511 121.300 -0.059 0.000 2.318 14 W HA 0.264 nan 4.660 nan 0.000 0.315 14 W C 0.997 177.486 176.519 -0.050 0.000 1.033 14 W CA -2.817 54.502 57.345 -0.042 0.000 1.275 14 W CB -0.511 28.934 29.460 -0.024 0.000 1.250 14 W HN 0.075 8.155 8.180 -0.166 0.000 0.421 15 E N 5.117 125.409 120.200 0.154 0.000 2.268 15 E HA -0.225 nan 4.350 nan 0.000 0.195 15 E C 1.223 177.867 176.600 0.074 0.000 0.995 15 E CA 2.045 58.486 56.400 0.068 0.000 0.836 15 E CB -0.236 29.484 29.700 0.033 0.000 0.763 15 E HN 0.607 9.060 8.360 0.154 0.000 0.491 16 G N -1.093 107.765 108.800 0.097 0.000 2.509 16 G HA2 -0.163 nan 3.960 nan 0.000 0.218 16 G HA3 -0.163 nan 3.960 nan 0.000 0.218 16 G C -1.033 173.918 174.900 0.085 0.000 1.124 16 G CA -0.385 44.748 45.100 0.055 0.000 0.776 16 G HN 0.019 8.360 8.290 0.119 0.020 0.547 17 M N 2.282 121.979 119.600 0.162 0.000 2.319 17 M HA 0.053 nan 4.480 nan 0.000 0.343 17 M C -0.065 176.301 176.300 0.111 0.000 1.364 17 M CA -0.117 55.288 55.300 0.175 0.000 1.292 17 M CB -0.341 32.440 32.600 0.301 0.000 1.432 17 M HN -0.753 7.491 8.290 0.190 0.160 0.448 18 I N 1.645 122.267 120.570 0.086 0.000 3.883 18 I HA 0.129 nan 4.170 nan 0.000 0.326 18 I C -0.227 175.940 176.117 0.083 0.000 1.283 18 I CA 1.269 62.611 61.300 0.069 0.000 1.161 18 I CB 0.046 38.074 38.000 0.048 0.000 1.012 18 I HN 0.022 8.280 8.210 0.079 0.000 0.421 19 D N -1.307 119.152 120.400 0.099 0.000 2.395 19 D HA 0.053 nan 4.640 nan 0.000 0.213 19 D C -0.024 176.345 176.300 0.115 0.000 1.110 19 D CA -0.358 53.700 54.000 0.097 0.000 0.835 19 D CB -0.208 40.645 40.800 0.088 0.000 0.965 19 D HN -0.123 8.263 8.370 0.110 0.049 0.505 20 G N -2.864 106.027 108.800 0.152 0.000 2.349 20 G HA2 -0.056 nan 3.960 nan 0.000 0.294 20 G HA3 -0.056 nan 3.960 nan 0.000 0.294 20 G C -2.081 172.974 174.900 0.259 0.000 1.380 20 G CA 0.160 45.363 45.100 0.171 0.000 0.811 20 G HN -0.812 7.570 8.290 0.154 0.000 0.519 21 W N -0.767 120.437 121.300 -0.161 0.000 2.762 21 W HA 0.171 nan 4.660 nan 0.000 0.265 21 W C -0.254 175.884 176.519 -0.636 0.000 1.263 21 W CA -1.082 56.005 57.345 -0.429 0.000 1.411 21 W CB 1.429 30.507 29.460 -0.637 0.000 1.065 21 W HN -0.040 8.238 8.180 0.163 0.000 0.609 22 Y N -5.795 114.587 120.300 0.137 0.000 2.570 22 Y HA 0.252 nan 4.550 nan 0.000 0.345 22 Y C -1.237 174.636 175.900 -0.045 0.000 1.014 22 Y CA -1.074 57.010 58.100 -0.027 0.000 1.063 22 Y CB 2.944 41.368 38.460 -0.059 0.000 1.272 22 Y HN -0.714 7.656 8.280 0.150 0.000 0.477 23 G N -1.333 107.472 108.800 0.008 0.000 2.340 23 G HA2 0.369 nan 3.960 nan 0.000 0.299 23 G HA3 0.369 nan 3.960 nan 0.000 0.299 23 G C -2.248 172.649 174.900 -0.004 0.000 1.291 23 G CA 0.559 45.672 45.100 0.022 0.000 0.841 23 G HN -0.037 8.209 8.290 -0.073 0.000 0.500 24 F N -0.278 119.899 119.950 0.378 0.000 2.467 24 F HA 0.293 nan 4.527 nan 0.000 0.336 24 F C -0.903 175.079 175.800 0.303 0.000 1.123 24 F CA -1.120 57.095 58.000 0.360 0.000 0.964 24 F CB 3.019 42.148 39.000 0.217 0.000 1.136 24 F HN 0.521 9.146 8.300 0.541 0.000 0.447 25 R N 3.162 123.885 120.500 0.372 0.000 2.598 25 R HA 0.757 nan 4.340 nan 0.000 0.279 25 R C -1.156 175.244 176.300 0.168 0.000 0.984 25 R CA -1.152 54.957 56.100 0.015 0.000 0.999 25 R CB 2.610 32.658 30.300 -0.419 0.000 1.114 25 R HN 0.396 9.003 8.270 0.561 0.000 0.493 26 H N -0.307 118.768 119.070 0.008 0.000 3.037 26 H HA 0.355 nan 4.556 nan 0.000 0.355 26 H C -2.585 172.730 175.328 -0.023 0.000 1.263 26 H CA -1.256 54.800 56.048 0.014 0.000 1.129 26 H CB 3.036 32.802 29.762 0.007 0.000 1.861 26 H HN 0.747 8.893 8.280 -0.224 0.000 0.546 27 Q N 1.498 121.292 119.800 -0.010 0.000 2.275 27 Q HA 0.301 nan 4.340 nan 0.000 0.266 27 Q C -1.848 174.182 176.000 0.049 0.000 1.002 27 Q CA -1.207 54.559 55.803 -0.061 0.000 0.761 27 Q CB 2.010 30.710 28.738 -0.063 0.000 1.255 27 Q HN 0.168 8.495 8.270 0.096 0.000 0.446 28 N N 3.209 121.959 118.700 0.084 0.000 3.387 28 N HA 0.355 nan 4.740 nan 0.000 0.322 28 N C 1.328 176.862 175.510 0.040 0.000 1.588 28 N CA -0.771 52.323 53.050 0.073 0.000 0.778 28 N CB 2.147 40.705 38.487 0.118 0.000 1.883 28 N HN 0.767 9.063 8.380 0.049 0.113 0.628 29 S N 0.236 115.954 115.700 0.031 0.000 2.380 29 S HA -0.245 nan 4.470 nan 0.000 0.229 29 S C 0.779 175.395 174.600 0.027 0.000 1.043 29 S CA 3.167 61.382 58.200 0.024 0.000 1.038 29 S CB -0.151 63.065 63.200 0.027 0.000 0.872 29 S HN 0.347 8.673 8.310 0.026 0.000 0.456 30 E N -0.394 119.831 120.200 0.042 0.000 2.419 30 E HA 0.088 nan 4.350 nan 0.000 0.190 30 E C -0.647 175.973 176.600 0.033 0.000 1.040 30 E CA -0.527 55.895 56.400 0.038 0.000 0.900 30 E CB 0.324 30.052 29.700 0.046 0.000 1.054 30 E HN -0.609 7.994 8.360 0.060 -0.207 0.462 31 G N 0.069 108.880 108.800 0.019 0.000 2.384 31 G HA2 -0.240 nan 3.960 nan 0.000 0.204 31 G HA3 -0.240 nan 3.960 nan 0.000 0.204 31 G C -2.219 172.631 174.900 -0.083 0.000 1.237 31 G CA -0.702 44.384 45.100 -0.023 0.000 1.060 31 G HN -0.359 7.772 8.290 0.022 0.173 0.514 32 T N 2.069 116.518 114.554 -0.174 0.000 2.940 32 T HA 0.835 nan 4.350 nan 0.000 0.288 32 T C -0.676 173.738 174.700 -0.476 0.000 1.045 32 T CA -1.060 60.815 62.100 -0.375 0.000 1.018 32 T CB 2.990 71.714 68.868 -0.240 0.000 1.151 32 T HN 0.128 8.294 8.240 -0.124 0.000 0.529 33 G N -0.745 107.657 108.800 -0.663 0.000 2.338 33 G HA2 0.066 nan 3.960 nan 0.000 0.295 33 G HA3 0.066 nan 3.960 nan 0.000 0.295 33 G C -3.855 170.945 174.900 -0.167 0.000 1.461 33 G CA 0.818 45.733 45.100 -0.308 0.000 0.817 33 G HN 0.053 7.897 8.290 -0.743 0.000 0.556 34 Q N -1.070 118.733 119.800 0.005 0.000 2.451 34 Q HA 0.838 nan 4.340 nan 0.000 0.281 34 Q C -2.269 173.826 176.000 0.157 0.000 1.099 34 Q CA -2.086 53.746 55.803 0.048 0.000 0.806 34 Q CB 3.707 32.408 28.738 -0.061 0.000 1.419 34 Q HN 0.292 8.579 8.270 0.028 0.000 0.427 35 A N 1.128 124.091 122.820 0.239 0.000 2.518 35 A HA 0.287 nan 4.320 nan 0.000 0.295 35 A C -2.295 175.474 177.584 0.308 0.000 1.052 35 A CA 0.237 52.419 52.037 0.243 0.000 0.824 35 A CB 3.438 22.581 19.000 0.237 0.000 1.325 35 A HN 0.686 9.015 8.150 0.298 0.000 0.394 36 A N 2.891 125.853 122.820 0.236 0.000 2.386 36 A HA 0.193 nan 4.320 nan 0.000 0.248 36 A C -1.319 176.413 177.584 0.246 0.000 1.082 36 A CA -0.484 51.689 52.037 0.227 0.000 0.789 36 A CB 0.481 19.582 19.000 0.169 0.000 1.025 36 A HN 0.037 8.550 8.150 0.186 -0.251 0.490 37 D N 0.476 121.009 120.400 0.222 0.000 2.274 37 D HA 0.171 nan 4.640 nan 0.000 0.239 37 D C 0.328 176.720 176.300 0.154 0.000 1.104 37 D CA -0.326 53.811 54.000 0.229 0.000 0.840 37 D CB 1.338 42.232 40.800 0.157 0.000 1.100 37 D HN 0.414 8.777 8.370 0.186 0.119 0.477 38 L N 4.514 125.808 121.223 0.118 0.000 2.477 38 L HA 0.019 nan 4.340 nan 0.000 0.220 38 L C 1.456 178.345 176.870 0.032 0.000 1.106 38 L CA 1.608 56.485 54.840 0.060 0.000 0.851 38 L CB 0.153 42.238 42.059 0.043 0.000 0.994 38 L HN 0.586 8.895 8.230 0.132 0.000 0.462 39 K N 1.012 121.439 120.400 0.046 0.000 2.031 39 K HA -0.315 nan 4.320 nan 0.000 0.205 39 K C 2.344 178.943 176.600 -0.003 0.000 1.049 39 K CA 4.002 60.297 56.287 0.015 0.000 0.939 39 K CB -0.119 32.394 32.500 0.021 0.000 0.717 39 K HN -0.472 7.961 8.250 0.077 -0.136 0.438 40 S N -1.751 113.956 115.700 0.012 0.000 2.406 40 S HA -0.190 nan 4.470 nan 0.000 0.228 40 S C 1.997 176.665 174.600 0.113 0.000 1.020 40 S CA 3.802 61.987 58.200 -0.026 0.000 0.965 40 S CB -0.550 62.544 63.200 -0.175 0.000 0.798 40 S HN 0.205 8.920 8.310 0.039 -0.382 0.488 41 T N 5.792 120.439 114.554 0.156 0.000 2.720 41 T HA -0.341 nan 4.350 nan 0.000 0.268 41 T C 2.026 176.557 174.700 -0.282 0.000 1.037 41 T CA 4.606 66.676 62.100 -0.051 0.000 1.144 41 T CB -0.751 68.061 68.868 -0.093 0.000 0.864 41 T HN -0.632 7.697 8.240 0.147 0.000 0.444 42 Q N 1.344 121.045 119.800 -0.166 0.000 2.079 42 Q HA -0.269 nan 4.340 nan 0.000 0.200 42 Q C 1.651 177.558 176.000 -0.154 0.000 0.974 42 Q CA 2.585 58.284 55.803 -0.174 0.000 0.840 42 Q CB -0.704 27.976 28.738 -0.097 0.000 0.898 42 Q HN 0.063 8.279 8.270 -0.090 0.000 0.430 43 A N -0.757 122.004 122.820 -0.099 0.000 1.883 43 A HA -0.330 nan 4.320 nan 0.000 0.217 43 A C 1.937 179.473 177.584 -0.081 0.000 1.186 43 A CA 3.013 55.004 52.037 -0.077 0.000 0.624 43 A CB -0.976 17.984 19.000 -0.067 0.000 0.822 43 A HN 0.047 8.151 8.150 -0.077 0.000 0.444 44 A N -1.588 121.189 122.820 -0.072 0.000 1.877 44 A HA -0.285 nan 4.320 nan 0.000 0.216 44 A C 2.017 179.488 177.584 -0.188 0.000 1.186 44 A CA 2.966 54.986 52.037 -0.029 0.000 0.620 44 A CB -0.646 18.473 19.000 0.198 0.000 0.822 44 A HN -0.072 8.053 8.150 -0.042 0.000 0.443 45 I N -1.714 118.576 120.570 -0.467 0.000 2.226 45 I HA -0.622 nan 4.170 nan 0.000 0.245 45 I C 1.789 177.812 176.117 -0.157 0.000 1.100 45 I CA 4.262 65.316 61.300 -0.410 0.000 1.374 45 I CB -0.385 37.303 38.000 -0.521 0.000 1.057 45 I HN -0.145 7.737 8.210 -0.547 0.000 0.413 46 D N -0.151 120.174 120.400 -0.125 0.000 2.117 46 D HA -0.292 nan 4.640 nan 0.000 0.197 46 D C 2.788 179.073 176.300 -0.024 0.000 0.987 46 D CA 3.873 57.836 54.000 -0.062 0.000 0.829 46 D CB -0.660 40.107 40.800 -0.054 0.000 0.961 46 D HN 0.236 8.513 8.370 -0.156 0.000 0.460 47 Q N -0.143 119.648 119.800 -0.016 0.000 2.079 47 Q HA -0.275 nan 4.340 nan 0.000 0.200 47 Q C 2.769 178.794 176.000 0.042 0.000 0.974 47 Q CA 3.172 58.987 55.803 0.020 0.000 0.840 47 Q CB 0.162 28.913 28.738 0.023 0.000 0.898 47 Q HN -0.710 7.538 8.270 -0.037 0.000 0.430 48 I N 0.162 120.759 120.570 0.044 0.000 2.286 48 I HA -0.582 nan 4.170 nan 0.000 0.248 48 I C 1.772 177.924 176.117 0.059 0.000 1.115 48 I CA 3.946 65.292 61.300 0.076 0.000 1.392 48 I CB -0.322 37.758 38.000 0.133 0.000 1.065 48 I HN -0.266 7.959 8.210 0.026 0.000 0.418 49 N N -0.002 118.719 118.700 0.034 0.000 2.188 49 N HA -0.278 nan 4.740 nan 0.000 0.184 49 N C 2.407 177.933 175.510 0.027 0.000 1.018 49 N CA 3.685 56.751 53.050 0.027 0.000 0.858 49 N CB -0.245 38.247 38.487 0.008 0.000 0.989 49 N HN 0.162 8.480 8.380 0.015 0.071 0.426 50 G N 0.081 108.897 108.800 0.027 0.000 2.418 50 G HA2 -0.335 nan 3.960 nan 0.000 0.217 50 G HA3 -0.335 nan 3.960 nan 0.000 0.217 50 G C 0.541 175.464 174.900 0.038 0.000 1.158 50 G CA 1.857 46.974 45.100 0.028 0.000 0.771 50 G HN 0.322 8.547 8.290 0.023 0.079 0.545 51 K N 2.228 122.660 120.400 0.054 0.000 2.026 51 K HA -0.280 nan 4.320 nan 0.000 0.208 51 K C 1.867 178.497 176.600 0.050 0.000 1.048 51 K CA 2.879 59.205 56.287 0.064 0.000 0.929 51 K CB 0.062 32.620 32.500 0.097 0.000 0.713 51 K HN -0.341 7.941 8.250 0.058 0.003 0.439 52 L N -0.805 120.446 121.223 0.047 0.000 2.046 52 L HA -0.330 nan 4.340 nan 0.000 0.208 52 L C 1.871 178.758 176.870 0.029 0.000 1.077 52 L CA 2.650 57.513 54.840 0.038 0.000 0.747 52 L CB -0.474 41.608 42.059 0.039 0.000 0.896 52 L HN -0.041 8.140 8.230 0.050 0.079 0.432 53 N N -1.172 117.543 118.700 0.026 0.000 2.188 53 N HA -0.347 nan 4.740 nan 0.000 0.184 53 N C 2.481 178.003 175.510 0.019 0.000 1.018 53 N CA 3.094 56.156 53.050 0.019 0.000 0.858 53 N CB -0.481 38.016 38.487 0.016 0.000 0.989 53 N HN 0.130 8.527 8.380 0.028 0.000 0.426 54 R N 0.264 120.778 120.500 0.023 0.000 2.092 54 R HA -0.184 nan 4.340 nan 0.000 0.231 54 R C 3.067 179.381 176.300 0.024 0.000 1.119 54 R CA 2.941 59.055 56.100 0.023 0.000 0.970 54 R CB -0.118 30.198 30.300 0.026 0.000 0.864 54 R HN -0.565 7.707 8.270 0.027 0.014 0.440 55 V N 0.751 120.680 119.914 0.026 0.000 2.453 55 V HA -0.246 nan 4.120 nan 0.000 0.247 55 V C 1.472 177.576 176.094 0.016 0.000 1.048 55 V CA 3.371 65.687 62.300 0.026 0.000 1.049 55 V CB -0.205 31.635 31.823 0.028 0.000 0.672 55 V HN -0.611 7.585 8.190 0.028 0.011 0.457 56 I N -3.140 117.437 120.570 0.012 0.000 3.578 56 I HA -0.110 nan 4.170 nan 0.000 0.295 56 I C -0.157 175.960 176.117 -0.001 0.000 1.280 56 I CA 0.633 61.935 61.300 0.004 0.000 1.347 56 I CB 0.544 38.548 38.000 0.006 0.000 1.051 56 I HN -0.488 7.642 8.210 0.016 0.090 0.460 57 E N 1.230 121.432 120.200 0.005 0.000 2.415 57 E HA -0.227 nan 4.350 nan 0.000 0.260 57 E C -0.367 176.231 176.600 -0.004 0.000 1.016 57 E CA 0.637 57.039 56.400 0.003 0.000 0.924 57 E CB 0.280 29.986 29.700 0.010 0.000 0.961 57 E HN -0.578 7.611 8.360 0.010 0.177 0.459 58 K N 5.909 126.303 120.400 -0.009 0.000 5.464 58 K HA -0.361 nan 4.320 nan 0.000 0.546 58 K C -1.408 175.170 176.600 -0.037 0.000 1.400 58 K CA 0.498 56.774 56.287 -0.018 0.000 1.316 58 K CB -0.488 32.006 32.500 -0.010 0.000 1.861 58 K HN 0.357 8.603 8.250 -0.007 0.000 0.307 59 T N 0.886 115.409 114.554 -0.051 0.000 2.799 59 T HA 0.093 nan 4.350 nan 0.000 0.296 59 T C 0.067 174.714 174.700 -0.087 0.000 0.947 59 T CA -0.643 61.407 62.100 -0.083 0.000 1.141 59 T CB 0.223 69.040 68.868 -0.084 0.000 0.891 59 T HN 0.178 8.393 8.240 -0.042 0.000 0.533 60 N N 4.712 123.349 118.700 -0.106 0.000 2.513 60 N HA -0.033 nan 4.740 nan 0.000 0.274 60 N C -1.090 174.329 175.510 -0.153 0.000 1.189 60 N CA -0.972 52.019 53.050 -0.099 0.000 0.975 60 N CB 1.814 40.254 38.487 -0.079 0.000 1.157 60 N HN 0.289 8.590 8.380 -0.132 0.000 0.465 61 E N -1.234 118.858 120.200 -0.179 0.000 2.214 61 E HA 0.175 nan 4.350 nan 0.000 0.274 61 E C -1.011 175.311 176.600 -0.463 0.000 0.977 61 E CA -0.654 55.543 56.400 -0.338 0.000 0.827 61 E CB 1.244 30.717 29.700 -0.378 0.000 1.130 61 E HN 0.176 8.459 8.360 -0.130 0.000 0.394 62 K N 1.661 121.703 120.400 -0.597 0.000 2.422 62 K HA 0.346 nan 4.320 nan 0.000 0.251 62 K C -1.210 175.005 176.600 -0.642 0.000 0.933 62 K CA -0.585 55.419 56.287 -0.473 0.000 0.798 62 K CB 1.282 33.643 32.500 -0.231 0.000 1.238 62 K HN 0.260 8.156 8.250 -0.591 0.000 0.428 63 F N 1.186 121.151 119.950 0.024 0.000 2.229 63 F HA 0.168 nan 4.527 nan 0.000 0.199 63 F C -0.353 175.500 175.800 0.088 0.000 1.184 63 F CA -0.379 57.648 58.000 0.046 0.000 1.216 63 F CB 0.111 39.138 39.000 0.046 0.000 1.633 63 F HN -0.094 8.202 8.300 -0.006 0.000 0.431 64 H N 1.730 120.929 119.070 0.215 0.000 3.017 64 H HA 0.025 nan 4.556 nan 0.000 0.276 64 H C -0.499 174.870 175.328 0.069 0.000 1.062 64 H CA 0.648 56.760 56.048 0.107 0.000 1.486 64 H CB -0.258 29.555 29.762 0.086 0.000 1.507 64 H HN -0.078 8.480 8.280 0.463 0.000 0.508 65 Q N 6.199 125.901 119.800 -0.162 0.000 3.087 65 Q HA 0.125 nan 4.340 nan 0.000 0.202 65 Q C -1.235 174.612 176.000 -0.255 0.000 1.163 65 Q CA -0.984 54.722 55.803 -0.163 0.000 0.389 65 Q CB 1.320 30.012 28.738 -0.076 0.000 5.541 65 Q HN 0.568 8.772 8.270 -0.110 0.000 0.301 66 I N -3.240 117.252 120.570 -0.131 0.000 3.100 66 I HA 0.186 nan 4.170 nan 0.000 0.312 66 I C -0.908 175.165 176.117 -0.073 0.000 1.063 66 I CA -2.337 58.909 61.300 -0.090 0.000 1.031 66 I CB 1.613 39.613 38.000 -0.001 0.000 1.243 66 I HN -0.091 8.068 8.210 -0.086 0.000 0.483 67 E N 0.662 120.838 120.200 -0.041 0.000 2.366 67 E HA -0.001 nan 4.350 nan 0.000 0.266 67 E C -0.891 175.578 176.600 -0.219 0.000 1.051 67 E CA 0.077 56.386 56.400 -0.151 0.000 0.884 67 E CB 0.527 30.106 29.700 -0.202 0.000 1.006 67 E HN 0.267 8.644 8.360 0.028 0.000 0.417 68 K N 1.004 121.209 120.400 -0.326 0.000 2.501 68 K HA 0.225 nan 4.320 nan 0.000 0.204 68 K C -1.047 175.335 176.600 -0.364 0.000 1.067 68 K CA 0.112 56.261 56.287 -0.230 0.000 1.060 68 K CB 0.800 33.244 32.500 -0.093 0.000 0.873 68 K HN 0.187 8.247 8.250 -0.317 0.000 0.540 69 E N -0.282 119.484 120.200 -0.722 0.000 2.321 69 E HA 0.090 nan 4.350 nan 0.000 0.278 69 E C -1.893 174.202 176.600 -0.841 0.000 0.902 69 E CA 0.084 56.162 56.400 -0.536 0.000 0.758 69 E CB 2.729 32.280 29.700 -0.249 0.000 1.213 69 E HN -0.392 7.428 8.360 -0.900 0.000 0.426 70 F N 0.354 120.311 119.950 0.012 0.000 2.577 70 F HA 0.318 nan 4.527 nan 0.000 0.318 70 F C 0.472 176.279 175.800 0.012 0.000 1.065 70 F CA -0.454 57.553 58.000 0.013 0.000 0.929 70 F CB 2.310 41.318 39.000 0.013 0.000 1.237 70 F HN -0.008 8.301 8.300 0.014 0.000 0.468 71 S N 0.165 115.965 115.700 0.166 0.000 2.526 71 S HA 0.024 nan 4.470 nan 0.000 0.220 71 S C -0.506 174.151 174.600 0.094 0.000 1.017 71 S CA 0.229 58.489 58.200 0.100 0.000 0.930 71 S CB 0.583 63.818 63.200 0.058 0.000 0.856 71 S HN 0.444 8.864 8.310 0.183 0.000 0.497 72 E N 2.204 122.471 120.200 0.112 0.000 2.316 72 E HA 0.184 nan 4.350 nan 0.000 0.258 72 E C -1.689 174.944 176.600 0.055 0.000 0.952 72 E CA -1.351 55.090 56.400 0.069 0.000 0.818 72 E CB 1.898 31.633 29.700 0.059 0.000 1.260 72 E HN -0.568 7.891 8.360 0.164 0.000 0.416 73 V N 0.353 120.280 119.914 0.022 0.000 2.394 73 V HA 0.113 nan 4.120 nan 0.000 0.282 73 V C -0.786 175.293 176.094 -0.025 0.000 1.031 73 V CA -0.103 62.193 62.300 -0.007 0.000 0.881 73 V CB 0.756 32.577 31.823 -0.004 0.000 0.982 73 V HN 0.316 8.518 8.190 0.021 0.000 0.451 74 E N 4.399 124.561 120.200 -0.063 0.000 2.474 74 E HA 0.083 nan 4.350 nan 0.000 0.215 74 E C -0.024 176.534 176.600 -0.069 0.000 0.867 74 E CA -0.489 55.874 56.400 -0.061 0.000 1.135 74 E CB 1.241 30.896 29.700 -0.076 0.000 1.147 74 E HN 0.581 8.881 8.360 -0.099 0.000 0.534 75 G N -0.193 108.555 108.800 -0.087 0.000 2.503 75 G HA2 -0.420 nan 3.960 nan 0.000 0.235 75 G HA3 -0.420 nan 3.960 nan 0.000 0.235 75 G C -0.094 174.752 174.900 -0.091 0.000 1.179 75 G CA -0.403 44.652 45.100 -0.076 0.000 0.944 75 G HN -0.476 7.752 8.290 -0.103 0.000 0.580 76 R N 2.501 122.959 120.500 -0.070 0.000 2.136 76 R HA -0.372 nan 4.340 nan 0.000 0.242 76 R C 1.604 177.858 176.300 -0.077 0.000 1.131 76 R CA 2.981 59.039 56.100 -0.069 0.000 0.937 76 R CB -0.110 30.159 30.300 -0.051 0.000 0.863 76 R HN 0.348 8.584 8.270 -0.058 0.000 0.435 77 I N -2.256 118.270 120.570 -0.073 0.000 2.315 77 I HA -0.319 nan 4.170 nan 0.000 0.248 77 I C 1.096 177.142 176.117 -0.118 0.000 1.117 77 I CA 2.333 63.593 61.300 -0.067 0.000 1.404 77 I CB -0.014 37.960 38.000 -0.043 0.000 1.071 77 I HN -0.148 8.022 8.210 -0.066 0.000 0.419 78 Q N -0.260 119.414 119.800 -0.210 0.000 2.230 78 Q HA -0.352 nan 4.340 nan 0.000 0.202 78 Q C 2.213 178.016 176.000 -0.327 0.000 0.963 78 Q CA 3.351 58.891 55.803 -0.438 0.000 0.866 78 Q CB -0.334 28.038 28.738 -0.611 0.000 0.931 78 Q HN -0.217 7.921 8.270 -0.180 0.024 0.452 79 D N 0.921 121.210 120.400 -0.185 0.000 2.117 79 D HA -0.285 nan 4.640 nan 0.000 0.197 79 D C 2.363 178.642 176.300 -0.035 0.000 0.987 79 D CA 3.489 57.427 54.000 -0.104 0.000 0.829 79 D CB -0.341 40.404 40.800 -0.093 0.000 0.961 79 D HN -0.049 8.220 8.370 -0.169 0.000 0.460 80 L N -0.162 121.041 121.223 -0.033 0.000 2.072 80 L HA -0.253 nan 4.340 nan 0.000 0.205 80 L C 1.274 178.193 176.870 0.082 0.000 1.079 80 L CA 3.069 57.931 54.840 0.037 0.000 0.752 80 L CB -0.055 42.011 42.059 0.012 0.000 0.906 80 L HN -0.493 7.698 8.230 -0.066 0.000 0.436 81 E N -1.242 118.979 120.200 0.035 0.000 2.118 81 E HA -0.461 nan 4.350 nan 0.000 0.195 81 E C 2.691 179.383 176.600 0.153 0.000 0.992 81 E CA 3.566 60.029 56.400 0.104 0.000 0.804 81 E CB -0.387 29.407 29.700 0.157 0.000 0.741 81 E HN 0.005 8.348 8.360 -0.029 0.000 0.458 82 K N -1.025 119.443 120.400 0.113 0.000 2.116 82 K HA -0.226 nan 4.320 nan 0.000 0.203 82 K C 2.204 178.898 176.600 0.156 0.000 1.052 82 K CA 2.919 59.301 56.287 0.159 0.000 0.952 82 K CB 0.095 32.666 32.500 0.119 0.000 0.729 82 K HN -0.314 7.943 8.250 0.015 0.002 0.446 83 Y N 1.162 121.476 120.300 0.024 0.000 2.224 83 Y HA -0.406 nan 4.550 nan 0.000 0.289 83 Y C 1.962 177.878 175.900 0.027 0.000 1.146 83 Y CA 3.729 61.840 58.100 0.019 0.000 1.182 83 Y CB 0.123 38.585 38.460 0.002 0.000 0.983 83 Y HN -0.265 8.160 8.280 0.242 0.000 0.524 84 V N -0.790 119.186 119.914 0.103 0.000 2.343 84 V HA -0.493 nan 4.120 nan 0.000 0.247 84 V C 1.892 177.977 176.094 -0.014 0.000 1.051 84 V CA 4.854 67.169 62.300 0.024 0.000 1.036 84 V CB -0.881 30.986 31.823 0.073 0.000 0.654 84 V HN 0.149 8.444 8.190 0.174 0.000 0.451 85 E N -1.184 119.032 120.200 0.027 0.000 2.158 85 E HA -0.284 nan 4.350 nan 0.000 0.191 85 E C 1.762 178.364 176.600 0.004 0.000 0.982 85 E CA 2.908 59.325 56.400 0.030 0.000 0.823 85 E CB -0.461 29.273 29.700 0.057 0.000 0.766 85 E HN -0.450 7.948 8.360 0.063 0.000 0.468 86 D N -1.722 118.663 120.400 -0.026 0.000 2.183 86 D HA -0.150 nan 4.640 nan 0.000 0.203 86 D C 1.789 178.026 176.300 -0.105 0.000 0.969 86 D CA 3.195 57.168 54.000 -0.045 0.000 0.842 86 D CB 0.350 41.129 40.800 -0.036 0.000 0.957 86 D HN 0.043 8.407 8.370 -0.009 0.000 0.484 87 T N -2.567 111.858 114.554 -0.215 0.000 3.023 87 T HA -0.127 nan 4.350 nan 0.000 0.266 87 T C 1.930 176.575 174.700 -0.092 0.000 1.093 87 T CA 3.156 65.125 62.100 -0.219 0.000 1.129 87 T CB -0.424 68.215 68.868 -0.383 0.000 0.899 87 T HN -0.162 7.909 8.240 -0.281 0.000 0.491 88 K N 2.677 123.062 120.400 -0.025 0.000 2.025 88 K HA -0.268 nan 4.320 nan 0.000 0.207 88 K C 1.791 178.487 176.600 0.160 0.000 1.049 88 K CA 3.345 59.682 56.287 0.084 0.000 0.933 88 K CB -0.117 32.455 32.500 0.120 0.000 0.714 88 K HN -0.358 7.775 8.250 -0.041 0.093 0.438 89 I N -0.205 120.430 120.570 0.109 0.000 2.226 89 I HA -0.572 nan 4.170 nan 0.000 0.245 89 I C 1.932 178.114 176.117 0.109 0.000 1.100 89 I CA 4.052 65.427 61.300 0.126 0.000 1.374 89 I CB -0.177 37.863 38.000 0.067 0.000 1.057 89 I HN 0.099 8.345 8.210 0.059 0.000 0.413 90 D N 0.041 120.468 120.400 0.046 0.000 2.144 90 D HA -0.213 nan 4.640 nan 0.000 0.200 90 D C 2.746 179.070 176.300 0.040 0.000 0.978 90 D CA 3.574 57.596 54.000 0.036 0.000 0.833 90 D CB -0.445 40.349 40.800 -0.010 0.000 0.961 90 D HN -0.349 8.028 8.370 0.013 0.000 0.470 91 L N -0.202 121.011 121.223 -0.016 0.000 2.072 91 L HA -0.339 nan 4.340 nan 0.000 0.205 91 L C 1.943 178.744 176.870 -0.115 0.000 1.079 91 L CA 3.188 57.965 54.840 -0.104 0.000 0.752 91 L CB -0.143 41.782 42.059 -0.223 0.000 0.906 91 L HN -0.445 7.771 8.230 -0.023 0.000 0.436 92 W N -1.629 119.692 121.300 0.034 0.000 2.425 92 W HA -0.377 nan 4.660 nan 0.000 0.277 92 W C 2.073 178.612 176.519 0.035 0.000 1.231 92 W CA 3.865 61.229 57.345 0.031 0.000 1.248 92 W CB -0.159 29.306 29.460 0.007 0.000 1.117 92 W HN 0.326 8.611 8.180 0.175 0.000 0.568 93 S N 0.190 116.029 115.700 0.232 0.000 2.387 93 S HA -0.340 nan 4.470 nan 0.000 0.226 93 S C 1.402 176.070 174.600 0.112 0.000 1.026 93 S CA 4.148 62.439 58.200 0.151 0.000 0.972 93 S CB -0.446 62.822 63.200 0.113 0.000 0.814 93 S HN 0.015 8.355 8.310 0.207 0.095 0.477 94 Y N 3.075 123.378 120.300 0.006 0.000 2.181 94 Y HA -0.469 nan 4.550 nan 0.000 0.288 94 Y C 0.973 176.861 175.900 -0.021 0.000 1.146 94 Y CA 3.694 61.782 58.100 -0.020 0.000 1.164 94 Y CB 0.114 38.542 38.460 -0.054 0.000 0.982 94 Y HN -0.164 8.244 8.280 0.214 0.000 0.515 95 N N -0.455 118.262 118.700 0.028 0.000 2.043 95 N HA -0.511 nan 4.740 nan 0.000 0.193 95 N C 2.225 177.718 175.510 -0.027 0.000 1.037 95 N CA 3.135 56.157 53.050 -0.045 0.000 0.851 95 N CB -0.814 37.640 38.487 -0.054 0.000 1.027 95 N HN -0.141 8.321 8.380 0.137 0.000 0.422 96 A N -0.621 122.239 122.820 0.065 0.000 1.933 96 A HA -0.254 nan 4.320 nan 0.000 0.218 96 A C 2.118 179.682 177.584 -0.033 0.000 1.175 96 A CA 3.146 55.211 52.037 0.048 0.000 0.628 96 A CB -0.710 18.337 19.000 0.079 0.000 0.814 96 A HN 0.000 8.230 8.150 0.133 0.000 0.444 97 E N -0.959 119.189 120.200 -0.086 0.000 2.072 97 E HA -0.238 nan 4.350 nan 0.000 0.191 97 E C 2.150 178.645 176.600 -0.174 0.000 0.985 97 E CA 2.414 58.744 56.400 -0.117 0.000 0.801 97 E CB -0.016 29.611 29.700 -0.122 0.000 0.750 97 E HN -0.542 7.758 8.360 -0.080 0.012 0.452 98 L N -0.127 120.913 121.223 -0.305 0.000 2.109 98 L HA -0.165 nan 4.340 nan 0.000 0.207 98 L C 1.444 178.230 176.870 -0.140 0.000 1.086 98 L CA 2.942 57.612 54.840 -0.282 0.000 0.760 98 L CB -0.170 41.625 42.059 -0.441 0.000 0.910 98 L HN -0.132 7.851 8.230 -0.411 0.000 0.437 99 L N -0.359 120.802 121.223 -0.103 0.000 1.970 99 L HA -0.348 nan 4.340 nan 0.000 0.212 99 L C 1.545 178.401 176.870 -0.024 0.000 1.071 99 L CA 3.664 58.480 54.840 -0.040 0.000 0.751 99 L CB -0.579 41.478 42.059 -0.003 0.000 0.889 99 L HN -0.108 8.049 8.230 -0.123 0.000 0.432 100 V N -4.794 115.107 119.914 -0.023 0.000 2.626 100 V HA -0.321 nan 4.120 nan 0.000 0.252 100 V C 1.492 177.580 176.094 -0.010 0.000 1.067 100 V CA 3.181 65.476 62.300 -0.008 0.000 1.081 100 V CB -1.496 30.324 31.823 -0.006 0.000 0.686 100 V HN -0.190 7.980 8.190 -0.032 0.000 0.468 101 A N 0.883 123.685 122.820 -0.030 0.000 1.898 101 A HA -0.259 nan 4.320 nan 0.000 0.216 101 A C 1.803 179.384 177.584 -0.005 0.000 1.181 101 A CA 3.154 55.178 52.037 -0.022 0.000 0.620 101 A CB -0.596 18.379 19.000 -0.041 0.000 0.819 101 A HN -0.491 7.619 8.150 -0.051 0.009 0.442 102 L N -1.892 119.325 121.223 -0.010 0.000 2.027 102 L HA -0.477 nan 4.340 nan 0.000 0.206 102 L C 2.430 179.327 176.870 0.044 0.000 1.074 102 L CA 3.253 58.097 54.840 0.007 0.000 0.745 102 L CB -0.620 41.430 42.059 -0.014 0.000 0.898 102 L HN 0.068 8.280 8.230 -0.030 0.000 0.433 103 E N -0.970 119.254 120.200 0.040 0.000 2.065 103 E HA -0.454 nan 4.350 nan 0.000 0.201 103 E C 2.857 179.517 176.600 0.101 0.000 1.016 103 E CA 3.190 59.639 56.400 0.081 0.000 0.818 103 E CB -0.680 29.053 29.700 0.055 0.000 0.749 103 E HN 0.178 8.548 8.360 0.016 0.000 0.453 104 N N -0.896 117.839 118.700 0.057 0.000 2.188 104 N HA -0.235 nan 4.740 nan 0.000 0.184 104 N C 2.408 177.947 175.510 0.049 0.000 1.018 104 N CA 2.693 55.768 53.050 0.042 0.000 0.858 104 N CB -0.328 38.169 38.487 0.017 0.000 0.989 104 N HN 0.054 8.457 8.380 0.037 0.000 0.426 105 Q N 0.688 120.523 119.800 0.059 0.000 2.084 105 Q HA -0.303 nan 4.340 nan 0.000 0.202 105 Q C 1.930 177.994 176.000 0.107 0.000 0.978 105 Q CA 3.221 59.062 55.803 0.063 0.000 0.844 105 Q CB -0.124 28.646 28.738 0.054 0.000 0.898 105 Q HN -0.198 8.103 8.270 0.052 0.000 0.426 106 H N -0.713 118.376 119.070 0.031 0.000 2.353 106 H HA -0.283 nan 4.556 nan 0.000 0.300 106 H C 2.026 177.388 175.328 0.057 0.000 1.090 106 H CA 4.030 60.106 56.048 0.047 0.000 1.327 106 H CB 0.660 30.446 29.762 0.041 0.000 1.383 106 H HN 0.186 8.590 8.280 0.207 0.000 0.508 107 T N 2.437 116.984 114.554 -0.013 0.000 2.759 107 T HA -0.331 nan 4.350 nan 0.000 0.269 107 T C 2.098 176.769 174.700 -0.048 0.000 1.042 107 T CA 5.531 67.593 62.100 -0.064 0.000 1.140 107 T CB -0.633 68.246 68.868 0.018 0.000 0.864 107 T HN 0.116 8.335 8.240 0.097 0.079 0.455 108 I N 0.863 121.425 120.570 -0.014 0.000 2.315 108 I HA -0.557 nan 4.170 nan 0.000 0.248 108 I C 1.355 177.482 176.117 0.017 0.000 1.117 108 I CA 4.308 65.605 61.300 -0.005 0.000 1.404 108 I CB -0.274 37.725 38.000 -0.002 0.000 1.071 108 I HN 0.063 8.276 8.210 0.007 0.002 0.419 109 D N 0.134 120.555 120.400 0.035 0.000 2.194 109 D HA -0.157 nan 4.640 nan 0.000 0.204 109 D C 2.414 178.760 176.300 0.078 0.000 0.964 109 D CA 3.225 57.303 54.000 0.128 0.000 0.846 109 D CB -0.156 40.759 40.800 0.192 0.000 0.962 109 D HN -0.449 7.940 8.370 0.032 0.000 0.490 110 L N -0.395 120.771 121.223 -0.096 0.000 1.989 110 L HA -0.382 nan 4.340 nan 0.000 0.211 110 L C 1.523 178.356 176.870 -0.061 0.000 1.071 110 L CA 3.653 58.397 54.840 -0.160 0.000 0.749 110 L CB 0.031 41.882 42.059 -0.347 0.000 0.890 110 L HN 0.423 8.550 8.230 -0.172 0.000 0.431 111 T N -3.592 110.975 114.554 0.022 0.000 2.915 111 T HA -0.348 nan 4.350 nan 0.000 0.269 111 T C 1.865 176.620 174.700 0.093 0.000 1.071 111 T CA 3.979 66.166 62.100 0.145 0.000 1.132 111 T CB -1.062 67.916 68.868 0.184 0.000 0.878 111 T HN -0.125 8.117 8.240 0.004 0.000 0.479 112 D N 2.194 122.618 120.400 0.040 0.000 2.117 112 D HA -0.267 nan 4.640 nan 0.000 0.197 112 D C 1.603 177.852 176.300 -0.085 0.000 0.987 112 D CA 3.012 57.035 54.000 0.038 0.000 0.829 112 D CB -0.262 40.636 40.800 0.164 0.000 0.961 112 D HN -0.432 7.888 8.370 0.047 0.078 0.460 113 S N -0.225 115.311 115.700 -0.274 0.000 2.343 113 S HA -0.328 nan 4.470 nan 0.000 0.219 113 S C 2.168 176.520 174.600 -0.413 0.000 1.033 113 S CA 3.748 61.523 58.200 -0.708 0.000 1.014 113 S CB -0.014 62.718 63.200 -0.779 0.000 0.915 113 S HN 0.055 8.273 8.310 -0.146 0.005 0.435 114 E N 0.878 120.894 120.200 -0.307 0.000 2.130 114 E HA -0.402 nan 4.350 nan 0.000 0.196 114 E C 2.373 178.622 176.600 -0.584 0.000 0.998 114 E CA 2.614 58.773 56.400 -0.402 0.000 0.806 114 E CB -0.518 28.946 29.700 -0.392 0.000 0.738 114 E HN -0.428 7.801 8.360 -0.218 0.000 0.459 115 M N 0.081 119.378 119.600 -0.505 0.000 2.059 115 M HA -0.384 nan 4.480 nan 0.000 0.259 115 M C 1.654 177.857 176.300 -0.162 0.000 1.072 115 M CA 3.186 58.267 55.300 -0.366 0.000 1.117 115 M CB -0.102 32.429 32.600 -0.116 0.000 1.320 115 M HN -0.182 7.918 8.290 -0.309 0.005 0.408 116 N N -1.337 117.305 118.700 -0.098 0.000 2.223 116 N HA -0.370 nan 4.740 nan 0.000 0.185 116 N C 2.000 177.565 175.510 0.091 0.000 1.016 116 N CA 3.577 56.681 53.050 0.090 0.000 0.863 116 N CB 0.041 38.590 38.487 0.103 0.000 0.983 116 N HN -0.218 8.071 8.380 -0.151 0.000 0.429 117 K N -0.162 120.193 120.400 -0.075 0.000 2.057 117 K HA -0.355 nan 4.320 nan 0.000 0.206 117 K C 2.360 178.949 176.600 -0.018 0.000 1.050 117 K CA 3.349 59.601 56.287 -0.057 0.000 0.935 117 K CB -0.151 32.266 32.500 -0.137 0.000 0.715 117 K HN 0.101 8.128 8.250 -0.184 0.114 0.439 118 L N -0.029 121.150 121.223 -0.073 0.000 2.046 118 L HA -0.318 nan 4.340 nan 0.000 0.208 118 L C 1.245 178.160 176.870 0.074 0.000 1.077 118 L CA 2.815 57.627 54.840 -0.045 0.000 0.747 118 L CB -0.532 41.430 42.059 -0.162 0.000 0.896 118 L HN -0.267 7.786 8.230 -0.171 0.075 0.432 119 F N 0.383 120.366 119.950 0.055 0.000 2.069 119 F HA -0.523 nan 4.527 nan 0.000 0.298 119 F C 1.407 177.350 175.800 0.239 0.000 1.113 119 F CA 4.285 62.411 58.000 0.210 0.000 1.214 119 F CB 0.112 39.283 39.000 0.285 0.000 0.978 119 F HN 0.055 8.507 8.300 0.252 0.000 0.474 120 E N -1.986 118.391 120.200 0.294 0.000 2.153 120 E HA -0.423 nan 4.350 nan 0.000 0.194 120 E C 2.493 179.109 176.600 0.026 0.000 0.988 120 E CA 3.262 59.767 56.400 0.175 0.000 0.811 120 E CB -0.700 29.109 29.700 0.181 0.000 0.746 120 E HN 0.067 8.660 8.360 0.389 0.000 0.466 121 K N 0.197 120.604 120.400 0.011 0.000 2.025 121 K HA -0.255 nan 4.320 nan 0.000 0.207 121 K C 2.416 178.969 176.600 -0.077 0.000 1.049 121 K CA 3.385 59.661 56.287 -0.019 0.000 0.933 121 K CB -0.100 32.401 32.500 0.002 0.000 0.714 121 K HN -0.215 8.036 8.250 0.043 0.025 0.438 122 T N 2.402 116.894 114.554 -0.103 0.000 2.684 122 T HA -0.317 nan 4.350 nan 0.000 0.267 122 T C 1.842 176.238 174.700 -0.505 0.000 1.036 122 T CA 4.653 66.612 62.100 -0.235 0.000 1.148 122 T CB -0.764 68.031 68.868 -0.120 0.000 0.863 122 T HN -0.168 8.045 8.240 -0.045 0.000 0.436 123 R N 1.116 121.320 120.500 -0.493 0.000 2.094 123 R HA -0.454 nan 4.340 nan 0.000 0.239 123 R C 2.124 178.273 176.300 -0.252 0.000 1.137 123 R CA 3.531 59.373 56.100 -0.431 0.000 0.943 123 R CB -0.088 30.184 30.300 -0.046 0.000 0.850 123 R HN -0.128 7.933 8.270 -0.349 0.000 0.433 124 R N -3.080 117.334 120.500 -0.143 0.000 2.120 124 R HA -0.289 nan 4.340 nan 0.000 0.234 124 R C 2.754 178.990 176.300 -0.107 0.000 1.123 124 R CA 2.832 58.879 56.100 -0.089 0.000 0.975 124 R CB -0.299 29.972 30.300 -0.047 0.000 0.866 124 R HN -0.230 7.967 8.270 -0.122 0.000 0.446 125 Q N 0.084 119.805 119.800 -0.132 0.000 2.123 125 Q HA -0.214 nan 4.340 nan 0.000 0.199 125 Q C 1.274 177.243 176.000 -0.052 0.000 0.966 125 Q CA 2.657 58.415 55.803 -0.075 0.000 0.845 125 Q CB 0.033 28.715 28.738 -0.093 0.000 0.907 125 Q HN -0.637 7.421 8.270 -0.169 0.111 0.439 126 L N -3.908 117.168 121.223 -0.245 0.000 2.465 126 L HA -0.216 nan 4.340 nan 0.000 0.224 126 L C 0.675 177.557 176.870 0.021 0.000 1.145 126 L CA 0.772 55.482 54.840 -0.217 0.000 0.834 126 L CB -0.314 41.472 42.059 -0.455 0.000 0.944 126 L HN -0.432 7.583 8.230 -0.358 0.000 0.451 127 R N -2.792 117.682 120.500 -0.042 0.000 3.667 127 R HA -0.559 nan 4.340 nan 0.000 0.512 127 R C 1.659 177.988 176.300 0.047 0.000 0.242 127 R CA 2.693 58.765 56.100 -0.048 0.000 1.587 127 R CB -1.335 28.817 30.300 -0.246 0.000 0.889 127 R HN -0.768 7.279 8.270 -0.099 0.164 0.605 128 E N -0.512 119.768 120.200 0.134 0.000 2.444 128 E HA 0.101 nan 4.350 nan 0.000 0.191 128 E C 0.534 177.204 176.600 0.117 0.000 1.041 128 E CA -0.106 56.370 56.400 0.127 0.000 0.883 128 E CB -0.059 29.737 29.700 0.159 0.000 1.024 128 E HN 0.286 8.783 8.360 0.228 0.000 0.470 129 N N -1.292 117.514 118.700 0.176 0.000 2.203 129 N HA 0.151 nan 4.740 nan 0.000 0.207 129 N C -1.746 173.895 175.510 0.219 0.000 1.130 129 N CA -0.492 52.697 53.050 0.233 0.000 0.861 129 N CB 1.002 39.735 38.487 0.410 0.000 1.005 129 N HN -0.071 8.326 8.380 0.173 0.087 0.507 130 A N -2.179 120.742 122.820 0.168 0.000 2.587 130 A HA 0.531 nan 4.320 nan 0.000 0.293 130 A C -2.061 175.689 177.584 0.277 0.000 1.087 130 A CA -0.576 51.586 52.037 0.208 0.000 0.692 130 A CB 2.948 21.965 19.000 0.028 0.000 1.291 130 A HN -0.806 7.365 8.150 0.126 0.055 0.407 131 E N -1.179 119.233 120.200 0.355 0.000 2.288 131 E HA 0.193 nan 4.350 nan 0.000 0.268 131 E C -1.952 174.817 176.600 0.282 0.000 0.885 131 E CA -1.783 54.807 56.400 0.315 0.000 0.767 131 E CB 4.111 34.019 29.700 0.346 0.000 1.220 131 E HN 0.297 8.844 8.360 0.312 0.000 0.427 132 E N 4.751 125.076 120.200 0.209 0.000 2.223 132 E HA 0.054 nan 4.350 nan 0.000 0.282 132 E C -0.253 176.358 176.600 0.018 0.000 1.046 132 E CA 0.272 56.702 56.400 0.050 0.000 0.857 132 E CB 0.463 30.194 29.700 0.052 0.000 1.055 132 E HN 0.296 8.774 8.360 0.196 0.000 0.409 133 M N 6.373 125.958 119.600 -0.025 0.000 2.618 133 M HA -0.040 nan 4.480 nan 0.000 0.240 133 M C 0.594 176.878 176.300 -0.028 0.000 1.123 133 M CA 0.818 56.115 55.300 -0.005 0.000 1.060 133 M CB 0.465 33.066 32.600 0.001 0.000 1.535 133 M HN 0.763 9.007 8.290 -0.076 0.000 0.507 134 G N -1.831 106.922 108.800 -0.078 0.000 2.179 134 G HA2 -0.408 nan 3.960 nan 0.000 0.260 134 G HA3 -0.408 nan 3.960 nan 0.000 0.260 134 G C -0.503 174.361 174.900 -0.061 0.000 0.977 134 G CA 0.465 45.495 45.100 -0.115 0.000 0.641 134 G HN 0.395 8.648 8.290 -0.105 -0.026 0.533 135 N N -0.297 118.399 118.700 -0.006 0.000 2.416 135 N HA 0.077 nan 4.740 nan 0.000 0.267 135 N C 0.763 176.339 175.510 0.111 0.000 1.294 135 N CA -2.298 50.791 53.050 0.065 0.000 0.891 135 N CB -0.520 37.998 38.487 0.052 0.000 1.238 135 N HN -0.412 7.884 8.380 -0.016 0.074 0.508 136 G N -1.313 107.558 108.800 0.118 0.000 2.184 136 G HA2 -0.404 nan 3.960 nan 0.000 0.264 136 G HA3 -0.404 nan 3.960 nan 0.000 0.264 136 G C -0.459 174.571 174.900 0.215 0.000 0.975 136 G CA 0.970 46.204 45.100 0.223 0.000 0.642 136 G HN -0.232 7.985 8.290 -0.010 0.066 0.536 137 C N 1.271 120.611 119.300 0.067 0.000 2.329 137 C HA 0.329 nan 4.460 nan 0.000 0.329 137 C C -1.044 173.879 174.990 -0.111 0.000 1.275 137 C CA -0.703 58.348 59.018 0.054 0.000 1.726 137 C CB 0.465 28.260 27.740 0.091 0.000 2.291 137 C HN -0.479 7.958 8.230 0.044 -0.180 0.514 138 F N 1.982 122.005 119.950 0.122 0.000 2.404 138 F HA 0.285 nan 4.527 nan 0.000 0.339 138 F C -0.922 174.859 175.800 -0.032 0.000 1.105 138 F CA -0.619 57.404 58.000 0.038 0.000 1.087 138 F CB 1.479 40.459 39.000 -0.033 0.000 1.143 138 F HN 0.349 8.832 8.300 0.305 0.000 0.491 139 K N 4.267 124.727 120.400 0.100 0.000 2.284 139 K HA 0.213 nan 4.320 nan 0.000 0.287 139 K C -1.270 175.213 176.600 -0.196 0.000 1.081 139 K CA -1.047 55.164 56.287 -0.126 0.000 0.910 139 K CB 0.373 32.721 32.500 -0.253 0.000 1.088 139 K HN 0.696 9.031 8.250 0.142 0.000 0.478 140 I N 7.460 127.890 120.570 -0.233 0.000 2.337 140 I HA 0.024 nan 4.170 nan 0.000 0.291 140 I C 0.370 176.288 176.117 -0.331 0.000 1.046 140 I CA -0.242 60.896 61.300 -0.270 0.000 1.324 140 I CB 0.329 38.099 38.000 -0.384 0.000 1.409 140 I HN 0.487 8.572 8.210 -0.209 0.000 0.494 141 Y N 10.026 130.249 120.300 -0.129 0.000 2.976 141 Y HA -0.148 nan 4.550 nan 0.000 0.389 141 Y C -1.975 173.935 175.900 0.016 0.000 1.072 141 Y CA -0.182 57.883 58.100 -0.058 0.000 1.809 141 Y CB -1.889 36.546 38.460 -0.041 0.000 1.736 141 Y HN 0.360 8.749 8.280 0.181 0.000 0.471 142 H N -6.915 112.194 119.070 0.065 0.000 3.003 142 H HA 0.211 nan 4.556 nan 0.000 0.327 142 H C -2.019 173.310 175.328 0.001 0.000 1.353 142 H CA -1.979 54.105 56.048 0.058 0.000 1.142 142 H CB 2.020 31.832 29.762 0.083 0.000 1.864 142 H HN -0.651 7.398 8.280 -0.263 0.074 0.529 143 K N 0.760 121.301 120.400 0.236 0.000 2.412 143 K HA -0.078 nan 4.320 nan 0.000 0.284 143 K C -0.973 175.721 176.600 0.156 0.000 1.046 143 K CA 0.279 56.645 56.287 0.132 0.000 0.999 143 K CB 0.197 32.779 32.500 0.136 0.000 0.941 143 K HN -0.020 8.814 8.250 0.285 -0.413 0.474 144 c N 7.310 125.906 118.600 -0.007 0.000 2.534 144 c HA 0.229 nan 4.570 nan 0.000 0.309 144 c C -0.980 173.101 174.090 -0.016 0.000 1.072 144 c CA -2.374 53.937 56.329 -0.029 0.000 1.441 144 c CB 0.286 42.664 42.510 -0.219 0.000 1.906 144 c HN 0.471 8.669 8.230 -0.053 0.000 0.429 145 D N 6.889 127.308 120.400 0.032 0.000 2.393 145 D HA -0.077 nan 4.640 nan 0.000 0.246 145 D C 0.620 176.909 176.300 -0.019 0.000 1.275 145 D CA -0.221 53.792 54.000 0.021 0.000 0.979 145 D CB 0.855 41.681 40.800 0.043 0.000 1.101 145 D HN 0.086 8.502 8.370 0.076 0.000 0.505 146 N N -0.835 117.852 118.700 -0.020 0.000 2.289 146 N HA -0.338 nan 4.740 nan 0.000 0.184 146 N C 2.103 177.572 175.510 -0.069 0.000 1.016 146 N CA 3.179 56.186 53.050 -0.071 0.000 0.872 146 N CB -0.167 38.306 38.487 -0.023 0.000 0.973 146 N HN -0.125 8.460 8.380 0.007 -0.201 0.433 147 A N -0.630 122.178 122.820 -0.019 0.000 1.970 147 A HA -0.025 nan 4.320 nan 0.000 0.216 147 A C 1.571 179.161 177.584 0.009 0.000 1.170 147 A CA 2.761 54.794 52.037 -0.006 0.000 0.645 147 A CB -0.673 18.338 19.000 0.018 0.000 0.816 147 A HN 0.223 8.656 8.150 0.001 -0.282 0.447 148 c N -0.758 117.862 118.600 0.033 0.000 2.432 148 c HA -0.246 nan 4.570 nan 0.000 0.277 148 c C 2.162 176.247 174.090 -0.008 0.000 1.249 148 c CA 3.077 59.454 56.329 0.081 0.000 1.725 148 c CB -1.352 41.213 42.510 0.091 0.000 2.028 148 c HN -0.660 7.677 8.230 0.031 -0.088 0.477 149 I N 1.114 121.608 120.570 -0.127 0.000 2.208 149 I HA -0.490 nan 4.170 nan 0.000 0.245 149 I C 2.001 177.969 176.117 -0.248 0.000 1.097 149 I CA 2.907 64.054 61.300 -0.254 0.000 1.363 149 I CB -1.641 36.094 38.000 -0.441 0.000 1.051 149 I HN 0.348 8.484 8.210 -0.123 0.000 0.413 150 E N -0.318 119.777 120.200 -0.175 0.000 2.204 150 E HA -0.293 nan 4.350 nan 0.000 0.194 150 E C 2.271 178.815 176.600 -0.094 0.000 0.989 150 E CA 2.690 59.007 56.400 -0.139 0.000 0.824 150 E CB -0.671 28.979 29.700 -0.083 0.000 0.756 150 E HN 0.034 8.241 8.360 -0.152 0.061 0.477 151 S N 0.055 115.737 115.700 -0.030 0.000 2.406 151 S HA -0.189 nan 4.470 nan 0.000 0.228 151 S C 2.181 176.789 174.600 0.014 0.000 1.020 151 S CA 3.698 61.916 58.200 0.030 0.000 0.965 151 S CB -0.561 62.710 63.200 0.118 0.000 0.798 151 S HN -0.063 8.118 8.310 -0.012 0.121 0.488 152 I N 3.240 123.766 120.570 -0.073 0.000 2.202 152 I HA -0.440 nan 4.170 nan 0.000 0.242 152 I C 2.626 178.572 176.117 -0.284 0.000 1.091 152 I CA 3.678 64.850 61.300 -0.213 0.000 1.368 152 I CB -0.369 37.386 38.000 -0.408 0.000 1.058 152 I HN -0.505 7.542 8.210 -0.090 0.109 0.410 153 R N -0.519 119.729 120.500 -0.421 0.000 2.073 153 R HA -0.346 nan 4.340 nan 0.000 0.234 153 R C 1.213 177.418 176.300 -0.159 0.000 1.134 153 R CA 3.247 59.038 56.100 -0.514 0.000 0.952 153 R CB 0.047 30.037 30.300 -0.516 0.000 0.850 153 R HN 0.057 8.092 8.270 -0.391 0.000 0.433 154 N N -4.124 114.522 118.700 -0.090 0.000 2.362 154 N HA -0.012 nan 4.740 nan 0.000 0.204 154 N C 0.191 175.702 175.510 0.002 0.000 1.166 154 N CA -0.802 52.236 53.050 -0.018 0.000 0.831 154 N CB -0.135 38.346 38.487 -0.010 0.000 1.008 154 N HN -0.327 7.989 8.380 -0.107 0.000 0.472 155 G N -1.910 106.888 108.800 -0.003 0.000 2.160 155 G HA2 -0.365 nan 3.960 nan 0.000 0.251 155 G HA3 -0.365 nan 3.960 nan 0.000 0.251 155 G C 0.179 175.105 174.900 0.045 0.000 1.008 155 G CA 0.635 45.748 45.100 0.022 0.000 0.724 155 G HN -0.341 7.723 8.290 -0.039 0.202 0.514 156 T N -4.904 109.684 114.554 0.057 0.000 3.129 156 T HA 0.096 nan 4.350 nan 0.000 0.267 156 T C -0.387 174.377 174.700 0.107 0.000 1.018 156 T CA -1.595 60.542 62.100 0.062 0.000 0.903 156 T CB 0.626 69.514 68.868 0.034 0.000 1.067 156 T HN -0.177 8.198 8.240 0.047 -0.107 0.549 157 Y N 3.812 124.116 120.300 0.008 0.000 2.620 157 Y HA -0.227 nan 4.550 nan 0.000 0.330 157 Y C -0.973 174.979 175.900 0.088 0.000 1.186 157 Y CA 0.849 58.978 58.100 0.048 0.000 1.467 157 Y CB 0.773 39.241 38.460 0.014 0.000 1.262 157 Y HN -0.748 7.604 8.280 0.219 0.059 0.550 158 D N 7.435 127.650 120.400 -0.308 0.000 2.373 158 D HA 0.096 nan 4.640 nan 0.000 0.227 158 D C -0.068 175.969 176.300 -0.437 0.000 1.091 158 D CA -1.863 51.994 54.000 -0.238 0.000 0.840 158 D CB 0.914 41.588 40.800 -0.210 0.000 1.060 158 D HN 0.097 8.262 8.370 -0.342 0.000 0.502 159 H N 3.648 122.583 119.070 -0.225 0.000 2.423 159 H HA -0.209 nan 4.556 nan 0.000 0.297 159 H C 1.750 177.048 175.328 -0.050 0.000 1.075 159 H CA 2.393 58.415 56.048 -0.044 0.000 1.342 159 H CB 0.193 30.064 29.762 0.182 0.000 1.395 159 H HN 0.406 8.854 8.280 0.281 0.000 0.530 160 D N 0.136 119.993 120.400 -0.904 0.000 2.123 160 D HA -0.270 nan 4.640 nan 0.000 0.196 160 D C 2.799 178.841 176.300 -0.431 0.000 0.992 160 D CA 3.646 57.215 54.000 -0.718 0.000 0.833 160 D CB -0.158 40.370 40.800 -0.453 0.000 0.954 160 D HN -0.124 8.097 8.370 -0.632 -0.230 0.455 161 V N -0.691 118.943 119.914 -0.466 0.000 2.317 161 V HA -0.281 nan 4.120 nan 0.000 0.251 161 V C 1.495 177.215 176.094 -0.624 0.000 1.065 161 V CA 3.125 65.061 62.300 -0.606 0.000 1.049 161 V CB -0.262 31.010 31.823 -0.918 0.000 0.651 161 V HN -0.330 7.728 8.190 -0.452 -0.140 0.450 162 Y N -6.769 113.305 120.300 -0.377 0.000 2.458 162 Y HA 0.208 nan 4.550 nan 0.000 0.256 162 Y C 0.752 176.532 175.900 -0.200 0.000 1.159 162 Y CA -0.850 57.015 58.100 -0.392 0.000 1.261 162 Y CB -0.388 37.546 38.460 -0.876 0.000 1.119 162 Y HN -0.517 7.496 8.280 -0.261 0.111 0.524 163 R N 1.879 122.351 120.500 -0.046 0.000 2.083 163 R HA -0.478 nan 4.340 nan 0.000 0.237 163 R C 1.369 177.688 176.300 0.032 0.000 1.137 163 R CA 4.538 60.647 56.100 0.014 0.000 0.951 163 R CB -0.466 29.801 30.300 -0.054 0.000 0.851 163 R HN -0.365 7.623 8.270 -0.162 0.184 0.434 164 D N -2.301 118.096 120.400 -0.004 0.000 2.144 164 D HA -0.252 nan 4.640 nan 0.000 0.200 164 D C 2.271 178.594 176.300 0.038 0.000 0.978 164 D CA 3.906 57.914 54.000 0.015 0.000 0.833 164 D CB -0.492 40.302 40.800 -0.010 0.000 0.961 164 D HN 0.195 8.537 8.370 -0.047 0.000 0.470 165 E N 0.542 120.771 120.200 0.048 0.000 2.047 165 E HA -0.274 nan 4.350 nan 0.000 0.191 165 E C 1.735 178.407 176.600 0.120 0.000 0.987 165 E CA 2.650 59.102 56.400 0.087 0.000 0.799 165 E CB -0.013 29.758 29.700 0.118 0.000 0.752 165 E HN -0.702 7.674 8.360 0.027 0.000 0.449 166 A N 0.193 123.106 122.820 0.155 0.000 1.851 166 A HA -0.274 nan 4.320 nan 0.000 0.216 166 A C 2.216 179.810 177.584 0.018 0.000 1.195 166 A CA 3.232 55.370 52.037 0.168 0.000 0.622 166 A CB -0.732 18.412 19.000 0.240 0.000 0.831 166 A HN 0.178 8.420 8.150 0.152 0.000 0.444 167 L N -2.407 118.821 121.223 0.008 0.000 2.081 167 L HA -0.565 nan 4.340 nan 0.000 0.212 167 L C 2.186 179.049 176.870 -0.012 0.000 1.080 167 L CA 3.157 57.978 54.840 -0.032 0.000 0.754 167 L CB -0.797 41.316 42.059 0.091 0.000 0.893 167 L HN 0.344 8.607 8.230 0.055 0.000 0.433 168 N N -1.128 117.592 118.700 0.032 0.000 2.039 168 N HA -0.377 nan 4.740 nan 0.000 0.193 168 N C 2.040 177.564 175.510 0.022 0.000 1.044 168 N CA 3.524 56.602 53.050 0.047 0.000 0.847 168 N CB -0.110 38.408 38.487 0.053 0.000 1.030 168 N HN -0.405 8.002 8.380 0.045 -0.000 0.422 169 N N -1.140 117.575 118.700 0.024 0.000 2.223 169 N HA -0.346 nan 4.740 nan 0.000 0.185 169 N C 1.110 176.578 175.510 -0.069 0.000 1.016 169 N CA 2.845 55.924 53.050 0.049 0.000 0.863 169 N CB 0.152 38.733 38.487 0.157 0.000 0.983 169 N HN -0.336 8.071 8.380 0.044 0.000 0.429 170 R N -1.646 118.656 120.500 -0.330 0.000 2.066 170 R HA -0.130 nan 4.340 nan 0.000 0.224 170 R C 0.905 176.881 176.300 -0.540 0.000 1.122 170 R CA 2.600 58.203 56.100 -0.828 0.000 0.974 170 R CB 0.650 30.250 30.300 -1.167 0.000 0.871 170 R HN -0.220 7.778 8.270 -0.255 0.119 0.435 171 F N -3.244 116.624 119.950 -0.137 0.000 2.304 171 F HA 0.055 nan 4.527 nan 0.000 0.267 171 F C 1.660 177.436 175.800 -0.040 0.000 1.062 171 F CA 0.952 58.904 58.000 -0.080 0.000 1.112 171 F CB -0.050 38.917 39.000 -0.054 0.000 1.118 171 F HN -0.349 7.831 8.300 -0.199 0.000 0.575 172 Q N -1.408 118.511 119.800 0.198 0.000 2.032 172 Q HA -0.452 nan 4.340 nan 0.000 0.217 172 Q C 2.274 178.323 176.000 0.081 0.000 1.058 172 Q CA 2.741 58.611 55.803 0.111 0.000 0.911 172 Q CB -0.015 28.772 28.738 0.083 0.000 1.045 172 Q HN -0.331 8.067 8.270 0.214 0.000 0.429 173 I N -3.367 117.243 120.570 0.067 0.000 4.767 173 I HA -0.456 nan 4.170 nan 0.000 0.055 173 I C 0.939 177.085 176.117 0.049 0.000 0.634 173 I CA 2.684 64.018 61.300 0.057 0.000 0.506 173 I CB -0.668 37.368 38.000 0.060 0.000 0.498 173 I HN -0.127 8.121 8.210 0.064 0.000 0.163 174 K N -1.843 118.586 120.400 0.048 0.000 2.646 174 K HA 0.240 nan 4.320 nan 0.000 0.177 174 K C -0.026 176.595 176.600 0.034 0.000 1.222 174 K CA -0.168 56.142 56.287 0.038 0.000 1.138 174 K CB 1.268 33.789 32.500 0.034 0.000 0.955 174 K HN 0.215 8.499 8.250 0.056 0.000 0.524 175 G N 0.000 108.824 108.800 0.040 0.000 5.446 175 G HA2 0.000 nan 3.960 nan 0.000 0.244 175 G HA3 0.000 nan 3.960 nan 0.000 0.244 175 G CA 0.000 45.119 45.100 0.031 0.000 0.502 175 G HN 0.000 8.320 8.290 0.050 0.000 0.925