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 1hgi_1_F 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 0.000 174.881 174.900 -0.032 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 L N 0.345 121.517 121.223 -0.085 0.000 2.191 2 L HA -0.169 nan 4.340 nan 0.000 0.212 2 L C 1.109 177.633 176.870 -0.577 0.000 1.103 2 L CA 2.394 57.010 54.840 -0.373 0.000 0.769 2 L CB 0.497 42.191 42.059 -0.608 0.000 0.908 2 L HN -0.087 8.482 8.230 -0.000 -0.339 0.438 3 F N -3.352 116.609 119.950 0.018 0.000 2.714 3 F HA 0.091 nan 4.527 nan 0.000 0.294 3 F C 0.770 176.602 175.800 0.054 0.000 1.120 3 F CA 0.130 58.155 58.000 0.041 0.000 1.398 3 F CB 0.577 39.604 39.000 0.045 0.000 1.120 3 F HN -0.299 8.360 8.300 0.206 -0.235 0.589 4 G N -2.274 106.594 108.800 0.113 0.000 2.221 4 G HA2 -0.456 nan 3.960 nan 0.000 0.265 4 G HA3 -0.456 nan 3.960 nan 0.000 0.265 4 G C -1.017 173.865 174.900 -0.031 0.000 1.041 4 G CA 0.138 45.271 45.100 0.054 0.000 0.807 4 G HN -0.122 8.535 8.290 0.107 -0.302 0.502 5 A N 0.559 123.264 122.820 -0.192 0.000 1.919 5 A HA 0.344 nan 4.320 nan 0.000 0.211 5 A C -0.334 176.899 177.584 -0.585 0.000 1.310 5 A CA 0.524 52.073 52.037 -0.813 0.000 0.651 5 A CB 1.334 19.968 19.000 -0.610 0.000 0.996 5 A HN 0.242 8.721 8.150 -0.037 -0.351 0.479 6 I N -0.315 120.073 120.570 -0.302 0.000 2.618 6 I HA -0.398 nan 4.170 nan 0.000 0.284 6 I C -0.240 175.767 176.117 -0.183 0.000 1.146 6 I CA 1.660 62.824 61.300 -0.227 0.000 1.425 6 I CB 0.100 38.022 38.000 -0.129 0.000 1.383 6 I HN -0.642 7.712 8.210 -0.195 -0.261 0.562 7 A N 4.602 127.314 122.820 -0.181 0.000 2.783 7 A HA -0.323 nan 4.320 nan 0.000 0.292 7 A C -1.203 176.309 177.584 -0.119 0.000 1.495 7 A CA 0.922 52.880 52.037 -0.131 0.000 0.787 7 A CB -1.309 17.633 19.000 -0.097 0.000 1.017 7 A HN 0.535 8.559 8.150 -0.209 0.000 0.516 8 G N -2.391 106.308 108.800 -0.169 0.000 3.418 8 G HA2 0.209 nan 3.960 nan 0.000 0.179 8 G HA3 0.209 nan 3.960 nan 0.000 0.179 8 G C -0.465 174.365 174.900 -0.117 0.000 1.212 8 G CA -0.225 44.802 45.100 -0.122 0.000 0.935 8 G HN -0.446 7.707 8.290 -0.233 -0.003 0.716 9 F N -0.245 119.633 119.950 -0.119 0.000 2.546 9 F HA 0.043 nan 4.527 nan 0.000 0.298 9 F C -0.068 175.633 175.800 -0.166 0.000 1.120 9 F CA 0.834 58.742 58.000 -0.153 0.000 1.456 9 F CB 0.518 39.386 39.000 -0.219 0.000 1.088 9 F HN -0.059 8.150 8.300 -0.153 0.000 0.572 10 I N 1.212 121.498 120.570 -0.472 0.000 2.297 10 I HA -0.025 nan 4.170 nan 0.000 0.291 10 I C 0.170 176.155 176.117 -0.220 0.000 1.033 10 I CA -0.684 60.411 61.300 -0.342 0.000 1.253 10 I CB 0.204 37.891 38.000 -0.522 0.000 1.396 10 I HN -0.262 7.495 8.210 -0.669 0.052 0.476 11 E N 9.889 130.020 120.200 -0.116 0.000 2.049 11 E HA -0.354 nan 4.350 nan 0.000 0.198 11 E C -1.303 175.242 176.600 -0.091 0.000 1.007 11 E CA 2.590 58.945 56.400 -0.076 0.000 0.809 11 E CB 0.304 29.989 29.700 -0.024 0.000 0.749 11 E HN 0.764 9.078 8.360 -0.076 0.000 0.450 12 N N -4.246 114.390 118.700 -0.106 0.000 2.961 12 N HA -0.030 nan 4.740 nan 0.000 0.245 12 N C -0.917 174.486 175.510 -0.179 0.000 1.404 12 N CA -0.608 52.378 53.050 -0.107 0.000 0.880 12 N CB 1.406 39.872 38.487 -0.036 0.000 1.461 12 N HN -0.421 7.892 8.380 -0.112 0.000 0.510 13 G N -2.047 106.648 108.800 -0.174 0.000 2.616 13 G HA2 0.074 nan 3.960 nan 0.000 0.268 13 G HA3 0.074 nan 3.960 nan 0.000 0.268 13 G C -0.864 174.007 174.900 -0.048 0.000 1.213 13 G CA -0.734 44.221 45.100 -0.241 0.000 0.926 13 G HN -0.021 8.187 8.290 -0.135 0.000 0.523 14 W N -0.631 120.632 121.300 -0.062 0.000 2.296 14 W HA 0.239 nan 4.660 nan 0.000 0.316 14 W C 0.943 177.432 176.519 -0.050 0.000 1.022 14 W CA -2.901 54.418 57.345 -0.043 0.000 1.324 14 W CB -0.625 28.820 29.460 -0.024 0.000 1.227 14 W HN 0.083 8.201 8.180 -0.103 0.000 0.409 15 E N 5.165 125.460 120.200 0.159 0.000 2.268 15 E HA -0.252 nan 4.350 nan 0.000 0.195 15 E C 1.246 177.889 176.600 0.070 0.000 0.995 15 E CA 2.156 58.597 56.400 0.069 0.000 0.836 15 E CB -0.302 29.418 29.700 0.033 0.000 0.763 15 E HN 0.629 9.084 8.360 0.157 0.000 0.491 16 G N -0.983 107.870 108.800 0.087 0.000 2.443 16 G HA2 -0.162 nan 3.960 nan 0.000 0.219 16 G HA3 -0.162 nan 3.960 nan 0.000 0.219 16 G C -0.972 173.973 174.900 0.075 0.000 1.131 16 G CA -0.440 44.686 45.100 0.044 0.000 0.775 16 G HN -0.057 8.272 8.290 0.107 0.025 0.547 17 M N 1.917 121.612 119.600 0.157 0.000 2.220 17 M HA -0.108 nan 4.480 nan 0.000 0.343 17 M C -0.480 175.888 176.300 0.114 0.000 1.470 17 M CA 0.659 56.063 55.300 0.174 0.000 1.161 17 M CB 0.208 32.993 32.600 0.308 0.000 1.737 17 M HN -0.595 7.668 8.290 0.203 0.150 0.464 18 I N 2.157 122.781 120.570 0.091 0.000 4.181 18 I HA 0.129 nan 4.170 nan 0.000 0.331 18 I C 0.299 176.470 176.117 0.089 0.000 1.312 18 I CA 0.687 62.031 61.300 0.073 0.000 1.146 18 I CB 0.228 38.258 38.000 0.051 0.000 1.074 18 I HN 0.337 8.601 8.210 0.090 0.000 0.402 19 D N -0.318 120.144 120.400 0.103 0.000 2.328 19 D HA 0.091 nan 4.640 nan 0.000 0.221 19 D C 0.306 176.682 176.300 0.126 0.000 1.072 19 D CA -0.151 53.910 54.000 0.102 0.000 0.850 19 D CB 0.189 41.044 40.800 0.092 0.000 0.922 19 D HN -0.018 8.419 8.370 0.111 0.000 0.516 20 G N -3.110 105.788 108.800 0.164 0.000 2.338 20 G HA2 -0.112 nan 3.960 nan 0.000 0.295 20 G HA3 -0.112 nan 3.960 nan 0.000 0.295 20 G C -2.147 172.911 174.900 0.263 0.000 1.461 20 G CA -0.298 44.919 45.100 0.196 0.000 0.817 20 G HN -0.471 7.864 8.290 0.161 0.051 0.556 21 W N -0.043 121.189 121.300 -0.112 0.000 2.523 21 W HA 0.025 nan 4.660 nan 0.000 0.278 21 W C -0.181 176.024 176.519 -0.524 0.000 1.236 21 W CA -0.480 56.649 57.345 -0.359 0.000 1.306 21 W CB 0.939 30.064 29.460 -0.557 0.000 1.101 21 W HN -0.182 8.145 8.180 0.245 0.000 0.577 22 Y N -6.375 114.023 120.300 0.163 0.000 2.570 22 Y HA 0.252 nan 4.550 nan 0.000 0.345 22 Y C -1.297 174.608 175.900 0.009 0.000 1.014 22 Y CA -1.103 57.003 58.100 0.009 0.000 1.063 22 Y CB 2.959 41.400 38.460 -0.033 0.000 1.272 22 Y HN -0.802 7.622 8.280 0.239 0.000 0.477 23 G N -1.278 107.566 108.800 0.073 0.000 2.427 23 G HA2 0.455 nan 3.960 nan 0.000 0.306 23 G HA3 0.455 nan 3.960 nan 0.000 0.306 23 G C -2.233 172.674 174.900 0.012 0.000 1.280 23 G CA 0.578 45.748 45.100 0.117 0.000 0.837 23 G HN -0.015 8.256 8.290 -0.031 0.000 0.482 24 F N -1.302 118.884 119.950 0.393 0.000 2.577 24 F HA 0.338 nan 4.527 nan 0.000 0.318 24 F C -1.297 174.688 175.800 0.308 0.000 1.065 24 F CA -1.463 56.761 58.000 0.373 0.000 0.929 24 F CB 4.130 43.267 39.000 0.229 0.000 1.237 24 F HN 0.576 9.253 8.300 0.628 0.000 0.468 25 R N 1.068 121.839 120.500 0.452 0.000 2.538 25 R HA 0.591 nan 4.340 nan 0.000 0.292 25 R C -1.682 174.738 176.300 0.199 0.000 1.008 25 R CA -0.906 55.271 56.100 0.129 0.000 0.896 25 R CB 3.171 33.365 30.300 -0.176 0.000 1.187 25 R HN 0.290 8.893 8.270 0.555 0.000 0.440 26 H N 2.967 122.066 119.070 0.048 0.000 2.894 26 H HA 0.441 nan 4.556 nan 0.000 0.368 26 H C -2.162 173.163 175.328 -0.005 0.000 1.181 26 H CA -1.927 54.144 56.048 0.038 0.000 1.146 26 H CB 3.380 33.156 29.762 0.023 0.000 1.839 26 H HN 0.758 8.961 8.280 -0.129 0.000 0.557 27 Q N 0.831 120.561 119.800 -0.115 0.000 2.295 27 Q HA 0.256 nan 4.340 nan 0.000 0.259 27 Q C -1.832 174.171 176.000 0.005 0.000 0.966 27 Q CA -0.968 54.751 55.803 -0.140 0.000 0.763 27 Q CB 2.107 30.784 28.738 -0.102 0.000 1.283 27 Q HN 0.175 8.475 8.270 0.051 0.000 0.445 28 N N 3.353 122.087 118.700 0.057 0.000 2.577 28 N HA 0.379 nan 4.740 nan 0.000 0.285 28 N C 1.208 176.735 175.510 0.028 0.000 1.309 28 N CA -1.578 51.510 53.050 0.063 0.000 0.798 28 N CB 2.359 40.916 38.487 0.117 0.000 1.463 28 N HN 0.737 9.128 8.380 0.018 0.000 0.518 29 S N -2.139 113.573 115.700 0.019 0.000 2.571 29 S HA -0.220 nan 4.470 nan 0.000 0.245 29 S C 0.284 174.897 174.600 0.022 0.000 0.976 29 S CA 2.619 60.828 58.200 0.015 0.000 0.954 29 S CB -0.705 62.506 63.200 0.017 0.000 0.756 29 S HN 0.231 8.549 8.310 0.014 0.000 0.535 30 E N -0.396 119.825 120.200 0.036 0.000 2.413 30 E HA 0.155 nan 4.350 nan 0.000 0.203 30 E C -0.237 176.382 176.600 0.032 0.000 0.957 30 E CA -0.142 56.280 56.400 0.037 0.000 0.950 30 E CB 1.574 31.303 29.700 0.049 0.000 0.957 30 E HN -0.644 7.866 8.360 0.051 -0.120 0.497 31 G N -1.965 106.854 108.800 0.031 0.000 2.399 31 G HA2 -0.087 nan 3.960 nan 0.000 0.256 31 G HA3 -0.087 nan 3.960 nan 0.000 0.256 31 G C -3.201 171.641 174.900 -0.097 0.000 1.236 31 G CA 0.372 45.465 45.100 -0.011 0.000 0.914 31 G HN -0.556 7.894 8.290 0.046 -0.132 0.482 32 T N -3.977 110.470 114.554 -0.179 0.000 2.903 32 T HA 0.965 nan 4.350 nan 0.000 0.299 32 T C -1.251 173.217 174.700 -0.387 0.000 1.093 32 T CA -2.343 59.505 62.100 -0.419 0.000 1.002 32 T CB 2.817 71.527 68.868 -0.263 0.000 1.127 32 T HN -0.149 8.028 8.240 -0.105 0.000 0.488 33 G N -1.087 107.379 108.800 -0.558 0.000 2.608 33 G HA2 0.234 nan 3.960 nan 0.000 0.291 33 G HA3 0.234 nan 3.960 nan 0.000 0.291 33 G C -3.622 171.278 174.900 -0.000 0.000 1.425 33 G CA 0.329 45.386 45.100 -0.072 0.000 0.787 33 G HN -0.114 7.620 8.290 -0.927 0.000 0.484 34 Q N -1.325 118.510 119.800 0.058 0.000 2.456 34 Q HA 0.857 nan 4.340 nan 0.000 0.283 34 Q C -2.271 173.818 176.000 0.148 0.000 1.084 34 Q CA -1.886 53.955 55.803 0.063 0.000 0.801 34 Q CB 3.718 32.411 28.738 -0.074 0.000 1.434 34 Q HN 0.284 8.594 8.270 0.067 0.000 0.419 35 A N 1.448 124.408 122.820 0.233 0.000 2.547 35 A HA 0.306 nan 4.320 nan 0.000 0.298 35 A C -2.362 175.413 177.584 0.319 0.000 1.062 35 A CA 0.202 52.380 52.037 0.235 0.000 0.748 35 A CB 3.625 22.749 19.000 0.207 0.000 1.288 35 A HN 0.735 9.064 8.150 0.299 0.000 0.396 36 A N 2.168 125.137 122.820 0.249 0.000 2.366 36 A HA 0.279 nan 4.320 nan 0.000 0.249 36 A C -1.308 176.447 177.584 0.284 0.000 1.084 36 A CA -0.538 51.653 52.037 0.256 0.000 0.794 36 A CB 0.495 19.609 19.000 0.190 0.000 1.034 36 A HN 0.056 8.575 8.150 0.192 -0.254 0.491 37 D N -0.273 120.294 120.400 0.278 0.000 2.349 37 D HA 0.227 nan 4.640 nan 0.000 0.232 37 D C 0.370 176.778 176.300 0.180 0.000 1.071 37 D CA -0.640 53.528 54.000 0.279 0.000 0.832 37 D CB 1.426 42.390 40.800 0.273 0.000 1.086 37 D HN 0.382 8.802 8.370 0.249 0.099 0.504 38 L N 3.782 125.083 121.223 0.129 0.000 2.375 38 L HA -0.113 nan 4.340 nan 0.000 0.215 38 L C 0.966 177.858 176.870 0.037 0.000 1.108 38 L CA 2.258 57.140 54.840 0.070 0.000 0.830 38 L CB 0.042 42.131 42.059 0.050 0.000 0.959 38 L HN 0.505 8.817 8.230 0.136 0.000 0.457 39 K N -0.288 120.140 120.400 0.046 0.000 2.025 39 K HA -0.352 nan 4.320 nan 0.000 0.207 39 K C 2.120 178.712 176.600 -0.012 0.000 1.049 39 K CA 3.873 60.167 56.287 0.012 0.000 0.933 39 K CB -0.296 32.215 32.500 0.017 0.000 0.714 39 K HN -0.444 7.943 8.250 0.077 -0.091 0.438 40 S N -1.510 114.187 115.700 -0.005 0.000 2.383 40 S HA -0.238 nan 4.470 nan 0.000 0.227 40 S C 2.103 176.738 174.600 0.059 0.000 1.026 40 S CA 3.856 62.015 58.200 -0.068 0.000 0.981 40 S CB -0.186 62.881 63.200 -0.222 0.000 0.818 40 S HN 0.109 8.793 8.310 0.027 -0.358 0.472 41 T N 5.620 120.266 114.554 0.154 0.000 2.699 41 T HA -0.340 nan 4.350 nan 0.000 0.268 41 T C 2.124 176.655 174.700 -0.282 0.000 1.036 41 T CA 4.855 66.940 62.100 -0.025 0.000 1.147 41 T CB -0.772 68.053 68.868 -0.071 0.000 0.862 41 T HN -0.491 7.855 8.240 0.177 0.000 0.446 42 Q N 1.229 120.931 119.800 -0.163 0.000 2.083 42 Q HA -0.246 nan 4.340 nan 0.000 0.198 42 Q C 1.620 177.524 176.000 -0.160 0.000 0.969 42 Q CA 2.500 58.197 55.803 -0.176 0.000 0.838 42 Q CB -0.742 27.939 28.738 -0.097 0.000 0.900 42 Q HN -0.196 8.022 8.270 -0.084 0.003 0.436 43 A N -0.425 122.329 122.820 -0.110 0.000 1.873 43 A HA -0.378 nan 4.320 nan 0.000 0.218 43 A C 1.909 179.435 177.584 -0.098 0.000 1.193 43 A CA 3.116 55.099 52.037 -0.089 0.000 0.629 43 A CB -1.029 17.922 19.000 -0.081 0.000 0.826 43 A HN 0.026 8.123 8.150 -0.088 0.000 0.447 44 A N -1.696 121.066 122.820 -0.097 0.000 1.883 44 A HA -0.326 nan 4.320 nan 0.000 0.217 44 A C 2.072 179.514 177.584 -0.238 0.000 1.186 44 A CA 3.029 55.026 52.037 -0.067 0.000 0.624 44 A CB -0.706 18.377 19.000 0.139 0.000 0.822 44 A HN -0.081 8.030 8.150 -0.064 0.000 0.444 45 I N -1.806 118.462 120.570 -0.503 0.000 2.226 45 I HA -0.628 nan 4.170 nan 0.000 0.245 45 I C 1.816 177.837 176.117 -0.161 0.000 1.100 45 I CA 4.292 65.341 61.300 -0.418 0.000 1.374 45 I CB -0.352 37.353 38.000 -0.492 0.000 1.057 45 I HN -0.019 7.785 8.210 -0.567 0.065 0.413 46 D N -0.268 120.055 120.400 -0.129 0.000 2.117 46 D HA -0.285 nan 4.640 nan 0.000 0.197 46 D C 2.884 179.167 176.300 -0.029 0.000 0.987 46 D CA 3.846 57.807 54.000 -0.064 0.000 0.829 46 D CB -0.596 40.170 40.800 -0.056 0.000 0.961 46 D HN 0.305 8.473 8.370 -0.158 0.107 0.460 47 Q N 0.050 119.836 119.800 -0.024 0.000 2.050 47 Q HA -0.289 nan 4.340 nan 0.000 0.202 47 Q C 2.751 178.771 176.000 0.033 0.000 0.980 47 Q CA 3.276 59.087 55.803 0.013 0.000 0.840 47 Q CB 0.184 28.930 28.738 0.014 0.000 0.898 47 Q HN -0.507 7.735 8.270 -0.047 0.000 0.424 48 I N -0.319 120.271 120.570 0.034 0.000 2.394 48 I HA -0.537 nan 4.170 nan 0.000 0.251 48 I C 1.875 178.025 176.117 0.056 0.000 1.136 48 I CA 3.639 64.980 61.300 0.068 0.000 1.425 48 I CB -0.378 37.701 38.000 0.131 0.000 1.079 48 I HN -0.250 7.967 8.210 0.011 0.000 0.425 49 N N 0.191 118.910 118.700 0.031 0.000 2.216 49 N HA -0.211 nan 4.740 nan 0.000 0.183 49 N C 2.385 177.911 175.510 0.027 0.000 1.017 49 N CA 3.716 56.782 53.050 0.027 0.000 0.861 49 N CB -0.214 38.279 38.487 0.010 0.000 0.986 49 N HN 0.197 8.492 8.380 0.011 0.092 0.428 50 G N 0.322 109.137 108.800 0.026 0.000 2.446 50 G HA2 -0.368 nan 3.960 nan 0.000 0.217 50 G HA3 -0.368 nan 3.960 nan 0.000 0.217 50 G C 0.555 175.479 174.900 0.039 0.000 1.168 50 G CA 1.943 47.060 45.100 0.028 0.000 0.771 50 G HN 0.183 8.485 8.290 0.020 0.000 0.551 51 K N 2.199 122.631 120.400 0.054 0.000 2.026 51 K HA -0.299 nan 4.320 nan 0.000 0.208 51 K C 1.855 178.486 176.600 0.052 0.000 1.048 51 K CA 2.913 59.240 56.287 0.066 0.000 0.929 51 K CB 0.034 32.591 32.500 0.095 0.000 0.713 51 K HN -0.394 7.890 8.250 0.056 0.000 0.439 52 L N -1.038 120.214 121.223 0.048 0.000 2.083 52 L HA -0.357 nan 4.340 nan 0.000 0.209 52 L C 1.832 178.719 176.870 0.029 0.000 1.083 52 L CA 2.802 57.666 54.840 0.039 0.000 0.752 52 L CB -0.345 41.738 42.059 0.040 0.000 0.899 52 L HN -0.128 8.065 8.230 0.051 0.067 0.433 53 N N -1.389 117.327 118.700 0.027 0.000 2.142 53 N HA -0.334 nan 4.740 nan 0.000 0.186 53 N C 2.439 177.961 175.510 0.020 0.000 1.023 53 N CA 3.043 56.105 53.050 0.020 0.000 0.852 53 N CB -0.461 38.036 38.487 0.018 0.000 0.998 53 N HN 0.035 8.315 8.380 0.030 0.118 0.424 54 R N 0.274 120.789 120.500 0.025 0.000 2.120 54 R HA -0.189 nan 4.340 nan 0.000 0.234 54 R C 2.861 179.176 176.300 0.025 0.000 1.123 54 R CA 2.772 58.887 56.100 0.025 0.000 0.975 54 R CB -0.175 30.143 30.300 0.029 0.000 0.866 54 R HN -0.360 7.928 8.270 0.029 0.000 0.446 55 V N -0.557 119.373 119.914 0.027 0.000 2.719 55 V HA -0.194 nan 4.120 nan 0.000 0.252 55 V C 1.196 177.299 176.094 0.014 0.000 1.065 55 V CA 2.979 65.294 62.300 0.025 0.000 1.086 55 V CB -0.085 31.755 31.823 0.029 0.000 0.700 55 V HN -0.575 7.621 8.190 0.029 0.012 0.467 56 I N -2.564 118.012 120.570 0.010 0.000 3.793 56 I HA -0.003 nan 4.170 nan 0.000 0.315 56 I C -0.217 175.898 176.117 -0.003 0.000 1.275 56 I CA -0.045 61.255 61.300 0.001 0.000 1.214 56 I CB 0.435 38.436 38.000 0.003 0.000 1.018 56 I HN -0.719 7.393 8.210 0.014 0.106 0.439 57 E N 1.789 121.991 120.200 0.004 0.000 2.493 57 E HA -0.214 nan 4.350 nan 0.000 0.255 57 E C -0.523 176.074 176.600 -0.005 0.000 0.999 57 E CA 0.456 56.858 56.400 0.003 0.000 0.934 57 E CB 0.282 29.989 29.700 0.011 0.000 0.940 57 E HN -0.752 7.442 8.360 0.009 0.172 0.473 58 K N 5.716 126.110 120.400 -0.010 0.000 4.609 58 K HA -0.232 nan 4.320 nan 0.000 0.563 58 K C -0.246 176.329 176.600 -0.042 0.000 1.612 58 K CA 0.693 56.968 56.287 -0.020 0.000 1.197 58 K CB -0.118 32.375 32.500 -0.012 0.000 1.866 58 K HN 0.151 8.398 8.250 -0.005 0.000 0.266 59 T N 0.865 115.386 114.554 -0.055 0.000 2.779 59 T HA 0.122 nan 4.350 nan 0.000 0.296 59 T C -0.095 174.551 174.700 -0.089 0.000 0.938 59 T CA -0.783 61.264 62.100 -0.088 0.000 1.119 59 T CB 0.319 69.134 68.868 -0.089 0.000 0.891 59 T HN 0.208 8.422 8.240 -0.045 0.000 0.526 60 N N 5.037 123.672 118.700 -0.109 0.000 2.530 60 N HA -0.046 nan 4.740 nan 0.000 0.277 60 N C -1.176 174.244 175.510 -0.151 0.000 1.168 60 N CA -0.844 52.147 53.050 -0.099 0.000 0.979 60 N CB 1.778 40.216 38.487 -0.082 0.000 1.141 60 N HN 0.327 8.624 8.380 -0.138 0.000 0.459 61 E N -0.604 119.493 120.200 -0.173 0.000 2.214 61 E HA 0.152 nan 4.350 nan 0.000 0.274 61 E C -1.134 175.174 176.600 -0.488 0.000 0.977 61 E CA -0.550 55.649 56.400 -0.334 0.000 0.827 61 E CB 1.150 30.646 29.700 -0.339 0.000 1.130 61 E HN 0.164 8.451 8.360 -0.121 0.000 0.394 62 K N 1.737 121.736 120.400 -0.670 0.000 2.464 62 K HA 0.347 nan 4.320 nan 0.000 0.253 62 K C -1.264 174.903 176.600 -0.722 0.000 0.933 62 K CA -0.576 55.392 56.287 -0.530 0.000 0.801 62 K CB 1.479 33.830 32.500 -0.249 0.000 1.271 62 K HN 0.234 8.075 8.250 -0.682 0.000 0.430 63 F N 0.302 120.267 119.950 0.025 0.000 2.186 63 F HA 0.185 nan 4.527 nan 0.000 0.195 63 F C 0.038 175.893 175.800 0.092 0.000 1.284 63 F CA 0.293 58.322 58.000 0.048 0.000 1.259 63 F CB -0.121 38.908 39.000 0.048 0.000 1.795 63 F HN 0.341 8.626 8.300 -0.026 0.000 0.270 64 H N 0.787 119.987 119.070 0.216 0.000 2.886 64 H HA 0.097 nan 4.556 nan 0.000 0.329 64 H C -1.185 174.185 175.328 0.070 0.000 1.044 64 H CA 1.661 57.773 56.048 0.108 0.000 1.456 64 H CB 0.434 30.248 29.762 0.086 0.000 1.464 64 H HN 0.011 8.569 8.280 0.463 0.000 0.573 65 Q N 5.426 125.076 119.800 -0.249 0.000 3.240 65 Q HA 0.144 nan 4.340 nan 0.000 0.302 65 Q C -1.484 174.365 176.000 -0.253 0.000 0.991 65 Q CA -1.231 54.467 55.803 -0.176 0.000 0.728 65 Q CB 2.041 30.724 28.738 -0.091 0.000 2.946 65 Q HN 0.163 8.198 8.270 -0.392 0.000 0.348 66 I N -3.220 117.273 120.570 -0.129 0.000 2.676 66 I HA 0.277 nan 4.170 nan 0.000 0.309 66 I C -0.631 175.435 176.117 -0.085 0.000 0.990 66 I CA -0.858 60.391 61.300 -0.085 0.000 1.168 66 I CB 1.091 39.095 38.000 0.008 0.000 1.343 66 I HN 0.056 8.215 8.210 -0.085 0.000 0.482 67 E N 2.353 122.515 120.200 -0.063 0.000 2.398 67 E HA -0.053 nan 4.350 nan 0.000 0.263 67 E C -0.906 175.535 176.600 -0.265 0.000 1.046 67 E CA 0.314 56.606 56.400 -0.179 0.000 0.908 67 E CB 0.746 30.313 29.700 -0.221 0.000 0.963 67 E HN 0.242 8.597 8.360 -0.008 0.000 0.431 68 K N 0.135 120.290 120.400 -0.408 0.000 2.483 68 K HA 0.187 nan 4.320 nan 0.000 0.206 68 K C -0.621 175.738 176.600 -0.401 0.000 1.086 68 K CA -0.357 55.759 56.287 -0.286 0.000 1.052 68 K CB 0.791 33.223 32.500 -0.114 0.000 0.904 68 K HN 0.298 8.316 8.250 -0.385 0.000 0.557 69 E N -0.157 119.591 120.200 -0.753 0.000 2.304 69 E HA 0.141 nan 4.350 nan 0.000 0.277 69 E C -1.778 174.388 176.600 -0.723 0.000 0.898 69 E CA 0.117 56.235 56.400 -0.470 0.000 0.764 69 E CB 2.415 31.984 29.700 -0.219 0.000 1.216 69 E HN -0.317 7.449 8.360 -0.991 0.000 0.419 70 F N 1.376 121.332 119.950 0.011 0.000 2.576 70 F HA 0.357 nan 4.527 nan 0.000 0.313 70 F C 0.385 176.192 175.800 0.011 0.000 1.078 70 F CA -0.602 57.404 58.000 0.011 0.000 0.921 70 F CB 1.480 40.487 39.000 0.012 0.000 1.232 70 F HN -0.278 8.072 8.300 0.082 0.000 0.459 71 S N -0.965 114.835 115.700 0.166 0.000 2.540 71 S HA 0.091 nan 4.470 nan 0.000 0.222 71 S C -0.646 174.009 174.600 0.091 0.000 1.008 71 S CA 0.158 58.419 58.200 0.102 0.000 0.939 71 S CB 0.430 63.666 63.200 0.060 0.000 0.865 71 S HN 0.267 8.672 8.310 0.159 0.000 0.499 72 E N 1.211 121.474 120.200 0.106 0.000 2.299 72 E HA 0.118 nan 4.350 nan 0.000 0.260 72 E C -1.576 175.052 176.600 0.046 0.000 0.944 72 E CA -1.353 55.086 56.400 0.064 0.000 0.815 72 E CB 1.988 31.721 29.700 0.055 0.000 1.252 72 E HN -0.658 7.794 8.360 0.154 0.000 0.418 73 V N 0.971 120.896 119.914 0.017 0.000 2.364 73 V HA 0.076 nan 4.120 nan 0.000 0.272 73 V C -0.797 175.282 176.094 -0.026 0.000 1.036 73 V CA 0.137 62.431 62.300 -0.010 0.000 0.880 73 V CB 0.379 32.198 31.823 -0.006 0.000 0.991 73 V HN 0.324 8.525 8.190 0.018 0.000 0.460 74 E N 5.330 125.494 120.200 -0.060 0.000 2.421 74 E HA 0.049 nan 4.350 nan 0.000 0.209 74 E C -0.011 176.551 176.600 -0.063 0.000 0.871 74 E CA -0.457 55.910 56.400 -0.056 0.000 1.064 74 E CB 1.116 30.774 29.700 -0.070 0.000 1.075 74 E HN 0.623 8.927 8.360 -0.094 0.000 0.513 75 G N -0.715 108.036 108.800 -0.082 0.000 2.516 75 G HA2 -0.382 nan 3.960 nan 0.000 0.220 75 G HA3 -0.382 nan 3.960 nan 0.000 0.220 75 G C -0.156 174.695 174.900 -0.082 0.000 1.165 75 G CA -0.481 44.577 45.100 -0.070 0.000 1.013 75 G HN -0.537 7.692 8.290 -0.102 0.000 0.590 76 R N 2.402 122.864 120.500 -0.064 0.000 2.133 76 R HA -0.358 nan 4.340 nan 0.000 0.245 76 R C 1.635 177.895 176.300 -0.067 0.000 1.137 76 R CA 2.925 58.988 56.100 -0.061 0.000 0.947 76 R CB -0.077 30.196 30.300 -0.045 0.000 0.865 76 R HN 0.366 8.605 8.270 -0.052 0.000 0.437 77 I N -2.509 118.022 120.570 -0.065 0.000 2.286 77 I HA -0.285 nan 4.170 nan 0.000 0.245 77 I C 1.019 177.071 176.117 -0.108 0.000 1.104 77 I CA 2.165 63.429 61.300 -0.060 0.000 1.397 77 I CB 0.034 38.012 38.000 -0.036 0.000 1.072 77 I HN -0.206 7.968 8.210 -0.060 0.000 0.417 78 Q N -0.188 119.498 119.800 -0.191 0.000 2.224 78 Q HA -0.366 nan 4.340 nan 0.000 0.203 78 Q C 2.183 178.000 176.000 -0.306 0.000 0.970 78 Q CA 3.338 58.902 55.803 -0.397 0.000 0.865 78 Q CB -0.406 28.001 28.738 -0.552 0.000 0.922 78 Q HN -0.372 7.800 8.270 -0.163 0.000 0.445 79 D N 0.463 120.761 120.400 -0.170 0.000 2.144 79 D HA -0.269 nan 4.640 nan 0.000 0.200 79 D C 2.259 178.542 176.300 -0.027 0.000 0.978 79 D CA 3.529 57.470 54.000 -0.098 0.000 0.833 79 D CB -0.282 40.466 40.800 -0.086 0.000 0.961 79 D HN -0.230 8.040 8.370 -0.150 0.010 0.470 80 L N 0.036 121.246 121.223 -0.022 0.000 2.056 80 L HA -0.299 nan 4.340 nan 0.000 0.207 80 L C 1.347 178.271 176.870 0.090 0.000 1.078 80 L CA 3.061 57.932 54.840 0.053 0.000 0.749 80 L CB -0.125 41.950 42.059 0.026 0.000 0.901 80 L HN -0.597 7.521 8.230 -0.054 0.079 0.433 81 E N -0.891 119.333 120.200 0.039 0.000 2.058 81 E HA -0.506 nan 4.350 nan 0.000 0.194 81 E C 2.553 179.242 176.600 0.150 0.000 0.997 81 E CA 3.760 60.222 56.400 0.105 0.000 0.801 81 E CB -0.376 29.413 29.700 0.148 0.000 0.746 81 E HN -0.179 8.168 8.360 -0.020 0.000 0.450 82 K N -1.182 119.283 120.400 0.109 0.000 2.057 82 K HA -0.305 nan 4.320 nan 0.000 0.207 82 K C 2.368 179.059 176.600 0.152 0.000 1.049 82 K CA 3.170 59.548 56.287 0.152 0.000 0.931 82 K CB 0.020 32.580 32.500 0.100 0.000 0.714 82 K HN -0.360 7.887 8.250 -0.006 0.000 0.440 83 Y N 0.784 121.097 120.300 0.021 0.000 2.242 83 Y HA -0.367 nan 4.550 nan 0.000 0.291 83 Y C 1.871 177.787 175.900 0.026 0.000 1.137 83 Y CA 3.468 61.578 58.100 0.017 0.000 1.181 83 Y CB 0.122 38.582 38.460 0.001 0.000 0.989 83 Y HN -0.147 8.193 8.280 0.229 0.078 0.527 84 V N -0.424 119.527 119.914 0.061 0.000 2.343 84 V HA -0.537 nan 4.120 nan 0.000 0.247 84 V C 2.124 178.198 176.094 -0.033 0.000 1.051 84 V CA 4.586 66.881 62.300 -0.008 0.000 1.036 84 V CB -0.928 30.928 31.823 0.054 0.000 0.654 84 V HN 0.438 8.715 8.190 0.145 0.000 0.451 85 E N -1.027 119.183 120.200 0.017 0.000 2.072 85 E HA -0.310 nan 4.350 nan 0.000 0.190 85 E C 1.618 178.217 176.600 -0.001 0.000 0.982 85 E CA 2.750 59.165 56.400 0.025 0.000 0.803 85 E CB -0.248 29.487 29.700 0.057 0.000 0.755 85 E HN -0.535 7.859 8.360 0.056 0.000 0.453 86 D N -1.752 118.634 120.400 -0.023 0.000 2.178 86 D HA -0.185 nan 4.640 nan 0.000 0.202 86 D C 1.908 178.148 176.300 -0.100 0.000 0.974 86 D CA 3.313 57.292 54.000 -0.035 0.000 0.841 86 D CB 0.335 41.129 40.800 -0.009 0.000 0.953 86 D HN 0.057 8.423 8.370 -0.006 0.000 0.478 87 T N -2.297 112.119 114.554 -0.231 0.000 2.995 87 T HA -0.182 nan 4.350 nan 0.000 0.269 87 T C 1.942 176.571 174.700 -0.118 0.000 1.091 87 T CA 3.292 65.245 62.100 -0.244 0.000 1.128 87 T CB -0.485 68.120 68.868 -0.437 0.000 0.891 87 T HN -0.002 8.056 8.240 -0.304 0.000 0.492 88 K N 2.519 122.886 120.400 -0.055 0.000 2.057 88 K HA -0.255 nan 4.320 nan 0.000 0.206 88 K C 1.799 178.475 176.600 0.127 0.000 1.050 88 K CA 3.242 59.556 56.287 0.046 0.000 0.935 88 K CB -0.118 32.439 32.500 0.094 0.000 0.715 88 K HN -0.489 7.633 8.250 -0.072 0.085 0.439 89 I N -0.112 120.515 120.570 0.095 0.000 2.179 89 I HA -0.568 nan 4.170 nan 0.000 0.242 89 I C 2.105 178.284 176.117 0.104 0.000 1.088 89 I CA 4.138 65.511 61.300 0.122 0.000 1.357 89 I CB -0.207 37.836 38.000 0.071 0.000 1.051 89 I HN 0.228 8.468 8.210 0.050 0.000 0.409 90 D N 0.109 120.534 120.400 0.041 0.000 2.178 90 D HA -0.250 nan 4.640 nan 0.000 0.201 90 D C 2.709 179.032 176.300 0.039 0.000 0.980 90 D CA 3.598 57.620 54.000 0.036 0.000 0.842 90 D CB -0.543 40.255 40.800 -0.004 0.000 0.948 90 D HN -0.208 8.167 8.370 0.010 0.000 0.472 91 L N -0.279 120.930 121.223 -0.023 0.000 2.072 91 L HA -0.337 nan 4.340 nan 0.000 0.205 91 L C 1.916 178.710 176.870 -0.127 0.000 1.079 91 L CA 3.124 57.895 54.840 -0.114 0.000 0.752 91 L CB -0.150 41.768 42.059 -0.235 0.000 0.906 91 L HN -0.601 7.600 8.230 -0.031 0.011 0.436 92 W N -1.351 119.972 121.300 0.038 0.000 2.402 92 W HA -0.421 nan 4.660 nan 0.000 0.286 92 W C 2.084 178.626 176.519 0.039 0.000 1.221 92 W CA 4.056 61.422 57.345 0.035 0.000 1.257 92 W CB -0.109 29.356 29.460 0.008 0.000 1.120 92 W HN 0.201 8.449 8.180 0.114 0.000 0.551 93 S N -0.074 115.768 115.700 0.236 0.000 2.382 93 S HA -0.381 nan 4.470 nan 0.000 0.228 93 S C 1.481 176.150 174.600 0.116 0.000 1.027 93 S CA 4.232 62.524 58.200 0.154 0.000 0.991 93 S CB -0.494 62.775 63.200 0.115 0.000 0.823 93 S HN 0.216 8.654 8.310 0.214 0.000 0.469 94 Y N 2.920 123.227 120.300 0.012 0.000 2.097 94 Y HA -0.506 nan 4.550 nan 0.000 0.282 94 Y C 1.008 176.900 175.900 -0.013 0.000 1.152 94 Y CA 3.832 61.921 58.100 -0.018 0.000 1.136 94 Y CB 0.038 38.463 38.460 -0.058 0.000 0.975 94 Y HN -0.041 8.366 8.280 0.212 0.000 0.498 95 N N -0.898 117.816 118.700 0.024 0.000 2.069 95 N HA -0.507 nan 4.740 nan 0.000 0.191 95 N C 2.302 177.796 175.510 -0.026 0.000 1.031 95 N CA 3.009 56.035 53.050 -0.040 0.000 0.852 95 N CB -0.821 37.663 38.487 -0.006 0.000 1.018 95 N HN -0.248 8.211 8.380 0.131 0.000 0.423 96 A N -0.195 122.667 122.820 0.071 0.000 1.883 96 A HA -0.313 nan 4.320 nan 0.000 0.217 96 A C 2.090 179.655 177.584 -0.032 0.000 1.186 96 A CA 3.305 55.373 52.037 0.052 0.000 0.624 96 A CB -0.775 18.275 19.000 0.083 0.000 0.822 96 A HN 0.178 8.415 8.150 0.145 0.000 0.444 97 E N -1.061 119.091 120.200 -0.080 0.000 2.077 97 E HA -0.264 nan 4.350 nan 0.000 0.193 97 E C 2.208 178.704 176.600 -0.172 0.000 0.989 97 E CA 2.492 58.825 56.400 -0.112 0.000 0.800 97 E CB -0.063 29.568 29.700 -0.116 0.000 0.746 97 E HN -0.540 7.779 8.360 -0.069 0.000 0.452 98 L N -0.559 120.477 121.223 -0.312 0.000 2.156 98 L HA -0.162 nan 4.340 nan 0.000 0.208 98 L C 1.535 178.321 176.870 -0.140 0.000 1.095 98 L CA 2.763 57.430 54.840 -0.288 0.000 0.770 98 L CB -0.205 41.580 42.059 -0.458 0.000 0.914 98 L HN -0.074 7.900 8.230 -0.427 0.000 0.439 99 L N -0.192 120.972 121.223 -0.099 0.000 2.005 99 L HA -0.285 nan 4.340 nan 0.000 0.207 99 L C 1.446 178.305 176.870 -0.018 0.000 1.072 99 L CA 3.684 58.504 54.840 -0.033 0.000 0.744 99 L CB -0.451 41.611 42.059 0.005 0.000 0.895 99 L HN -0.010 8.043 8.230 -0.117 0.107 0.433 100 V N -4.745 115.158 119.914 -0.018 0.000 2.626 100 V HA -0.351 nan 4.120 nan 0.000 0.252 100 V C 1.487 177.576 176.094 -0.007 0.000 1.067 100 V CA 3.075 65.373 62.300 -0.004 0.000 1.081 100 V CB -1.802 30.018 31.823 -0.005 0.000 0.686 100 V HN -0.122 8.052 8.190 -0.027 0.000 0.468 101 A N 1.081 123.884 122.820 -0.027 0.000 1.858 101 A HA -0.335 nan 4.320 nan 0.000 0.216 101 A C 1.778 179.360 177.584 -0.002 0.000 1.190 101 A CA 3.270 55.294 52.037 -0.022 0.000 0.617 101 A CB -0.726 18.248 19.000 -0.043 0.000 0.827 101 A HN -0.477 7.632 8.150 -0.048 0.012 0.443 102 L N -2.148 119.072 121.223 -0.006 0.000 1.989 102 L HA -0.523 nan 4.340 nan 0.000 0.211 102 L C 2.540 179.441 176.870 0.052 0.000 1.071 102 L CA 3.211 58.059 54.840 0.013 0.000 0.749 102 L CB -0.602 41.454 42.059 -0.005 0.000 0.890 102 L HN -0.136 8.078 8.230 -0.026 0.000 0.431 103 E N -1.212 119.018 120.200 0.051 0.000 2.049 103 E HA -0.460 nan 4.350 nan 0.000 0.198 103 E C 2.828 179.490 176.600 0.103 0.000 1.007 103 E CA 3.186 59.642 56.400 0.092 0.000 0.809 103 E CB -0.638 29.101 29.700 0.065 0.000 0.749 103 E HN 0.093 8.469 8.360 0.026 0.000 0.450 104 N N -0.552 118.182 118.700 0.057 0.000 2.120 104 N HA -0.301 nan 4.740 nan 0.000 0.188 104 N C 2.388 177.926 175.510 0.046 0.000 1.024 104 N CA 2.781 55.854 53.050 0.039 0.000 0.852 104 N CB -0.514 37.983 38.487 0.016 0.000 1.003 104 N HN 0.112 8.516 8.380 0.039 0.000 0.424 105 Q N 0.250 120.084 119.800 0.057 0.000 2.096 105 Q HA -0.340 nan 4.340 nan 0.000 0.204 105 Q C 2.128 178.192 176.000 0.106 0.000 0.982 105 Q CA 3.104 58.945 55.803 0.062 0.000 0.850 105 Q CB -0.202 28.569 28.738 0.055 0.000 0.901 105 Q HN -0.103 8.197 8.270 0.050 0.000 0.422 106 H N -1.150 117.940 119.070 0.034 0.000 2.363 106 H HA -0.177 nan 4.556 nan 0.000 0.301 106 H C 2.001 177.367 175.328 0.063 0.000 1.074 106 H CA 3.762 59.841 56.048 0.052 0.000 1.354 106 H CB 0.732 30.521 29.762 0.045 0.000 1.397 106 H HN 0.049 8.362 8.280 0.201 0.088 0.516 107 T N 2.763 117.286 114.554 -0.052 0.000 2.759 107 T HA -0.313 nan 4.350 nan 0.000 0.269 107 T C 2.209 176.876 174.700 -0.056 0.000 1.042 107 T CA 5.540 67.582 62.100 -0.097 0.000 1.140 107 T CB -0.620 68.247 68.868 -0.002 0.000 0.864 107 T HN 0.243 8.436 8.240 0.065 0.086 0.455 108 I N 1.141 121.701 120.570 -0.016 0.000 2.252 108 I HA -0.570 nan 4.170 nan 0.000 0.245 108 I C 1.091 177.225 176.117 0.028 0.000 1.102 108 I CA 4.612 65.911 61.300 -0.001 0.000 1.385 108 I CB -0.271 37.729 38.000 0.001 0.000 1.064 108 I HN 0.108 8.319 8.210 0.001 0.000 0.414 109 D N 0.181 120.611 120.400 0.051 0.000 2.183 109 D HA -0.199 nan 4.640 nan 0.000 0.203 109 D C 2.507 178.882 176.300 0.124 0.000 0.969 109 D CA 3.377 57.471 54.000 0.157 0.000 0.842 109 D CB -0.193 40.733 40.800 0.210 0.000 0.957 109 D HN -0.643 7.754 8.370 0.045 0.000 0.484 110 L N -0.615 120.572 121.223 -0.059 0.000 1.994 110 L HA -0.354 nan 4.340 nan 0.000 0.208 110 L C 1.410 178.258 176.870 -0.037 0.000 1.071 110 L CA 3.709 58.477 54.840 -0.121 0.000 0.745 110 L CB 0.048 41.919 42.059 -0.313 0.000 0.892 110 L HN 0.375 8.513 8.230 -0.153 0.000 0.431 111 T N -2.984 111.596 114.554 0.042 0.000 2.867 111 T HA -0.394 nan 4.350 nan 0.000 0.268 111 T C 1.935 176.714 174.700 0.131 0.000 1.057 111 T CA 4.166 66.370 62.100 0.173 0.000 1.136 111 T CB -1.082 67.899 68.868 0.188 0.000 0.874 111 T HN -0.254 7.995 8.240 0.014 0.000 0.466 112 D N 2.071 122.515 120.400 0.073 0.000 2.097 112 D HA -0.283 nan 4.640 nan 0.000 0.195 112 D C 1.680 177.959 176.300 -0.034 0.000 0.989 112 D CA 3.048 57.090 54.000 0.071 0.000 0.827 112 D CB -0.220 40.683 40.800 0.171 0.000 0.966 112 D HN -0.187 8.227 8.370 0.073 0.000 0.456 113 S N -0.223 115.341 115.700 -0.226 0.000 2.353 113 S HA -0.368 nan 4.470 nan 0.000 0.222 113 S C 2.228 176.591 174.600 -0.395 0.000 1.035 113 S CA 3.741 61.518 58.200 -0.706 0.000 1.025 113 S CB -0.029 62.680 63.200 -0.818 0.000 0.902 113 S HN -0.031 8.228 8.310 -0.085 0.000 0.440 114 E N 0.824 120.857 120.200 -0.278 0.000 2.097 114 E HA -0.393 nan 4.350 nan 0.000 0.196 114 E C 2.328 178.628 176.600 -0.499 0.000 1.000 114 E CA 2.556 58.737 56.400 -0.365 0.000 0.804 114 E CB -0.569 28.890 29.700 -0.402 0.000 0.740 114 E HN -0.192 8.050 8.360 -0.196 0.000 0.454 115 M N -0.206 119.176 119.600 -0.364 0.000 2.080 115 M HA -0.378 nan 4.480 nan 0.000 0.260 115 M C 1.808 178.049 176.300 -0.099 0.000 1.068 115 M CA 2.890 58.048 55.300 -0.237 0.000 1.109 115 M CB -0.135 32.456 32.600 -0.016 0.000 1.342 115 M HN -0.017 8.169 8.290 -0.171 0.001 0.405 116 N N -1.397 117.272 118.700 -0.051 0.000 2.244 116 N HA -0.321 nan 4.740 nan 0.000 0.183 116 N C 1.923 177.501 175.510 0.112 0.000 1.016 116 N CA 3.436 56.564 53.050 0.131 0.000 0.866 116 N CB 0.120 38.691 38.487 0.140 0.000 0.980 116 N HN -0.165 8.076 8.380 -0.112 0.073 0.430 117 K N 0.488 120.852 120.400 -0.061 0.000 2.057 117 K HA -0.371 nan 4.320 nan 0.000 0.207 117 K C 2.360 178.947 176.600 -0.022 0.000 1.049 117 K CA 3.473 59.726 56.287 -0.056 0.000 0.931 117 K CB -0.149 32.271 32.500 -0.134 0.000 0.714 117 K HN 0.093 8.134 8.250 -0.162 0.112 0.440 118 L N -0.320 120.860 121.223 -0.072 0.000 2.131 118 L HA -0.318 nan 4.340 nan 0.000 0.210 118 L C 1.231 178.139 176.870 0.063 0.000 1.092 118 L CA 2.946 57.758 54.840 -0.047 0.000 0.759 118 L CB -0.407 41.565 42.059 -0.146 0.000 0.903 118 L HN -0.113 8.018 8.230 -0.166 0.000 0.435 119 F N 0.296 120.276 119.950 0.050 0.000 2.113 119 F HA -0.444 nan 4.527 nan 0.000 0.297 119 F C 1.398 177.324 175.800 0.211 0.000 1.103 119 F CA 4.011 62.123 58.000 0.187 0.000 1.248 119 F CB 0.103 39.267 39.000 0.274 0.000 0.999 119 F HN -0.263 8.090 8.300 0.258 0.102 0.475 120 E N -1.180 119.126 120.200 0.177 0.000 2.085 120 E HA -0.459 nan 4.350 nan 0.000 0.194 120 E C 2.335 178.914 176.600 -0.035 0.000 0.994 120 E CA 3.384 59.828 56.400 0.072 0.000 0.801 120 E CB -0.695 29.076 29.700 0.117 0.000 0.743 120 E HN 0.132 8.683 8.360 0.319 0.000 0.453 121 K N -0.123 120.261 120.400 -0.027 0.000 2.026 121 K HA -0.307 nan 4.320 nan 0.000 0.208 121 K C 2.471 179.014 176.600 -0.094 0.000 1.048 121 K CA 3.512 59.774 56.287 -0.041 0.000 0.929 121 K CB -0.092 32.399 32.500 -0.014 0.000 0.713 121 K HN 0.008 8.261 8.250 0.005 0.000 0.439 122 T N 1.828 116.305 114.554 -0.128 0.000 2.788 122 T HA -0.259 nan 4.350 nan 0.000 0.268 122 T C 1.878 176.267 174.700 -0.519 0.000 1.044 122 T CA 4.348 66.299 62.100 -0.248 0.000 1.139 122 T CB -0.745 68.047 68.868 -0.127 0.000 0.867 122 T HN -0.334 7.856 8.240 -0.083 0.000 0.454 123 R N 1.390 121.598 120.500 -0.488 0.000 2.082 123 R HA -0.409 nan 4.340 nan 0.000 0.234 123 R C 2.445 178.588 176.300 -0.262 0.000 1.136 123 R CA 3.433 59.277 56.100 -0.426 0.000 0.935 123 R CB -0.107 30.120 30.300 -0.120 0.000 0.842 123 R HN -0.203 7.775 8.270 -0.371 0.070 0.430 124 R N -1.949 118.460 120.500 -0.151 0.000 2.119 124 R HA -0.373 nan 4.340 nan 0.000 0.246 124 R C 2.835 179.071 176.300 -0.107 0.000 1.146 124 R CA 3.167 59.209 56.100 -0.097 0.000 0.962 124 R CB -0.392 29.872 30.300 -0.060 0.000 0.863 124 R HN 0.071 8.261 8.270 -0.133 0.000 0.442 125 Q N -0.590 119.136 119.800 -0.124 0.000 2.084 125 Q HA -0.268 nan 4.340 nan 0.000 0.202 125 Q C 1.064 177.043 176.000 -0.035 0.000 0.978 125 Q CA 2.772 58.537 55.803 -0.063 0.000 0.844 125 Q CB -0.122 28.561 28.738 -0.091 0.000 0.898 125 Q HN -0.583 7.582 8.270 -0.155 0.012 0.426 126 L N -4.553 116.541 121.223 -0.215 0.000 2.478 126 L HA -0.137 nan 4.340 nan 0.000 0.223 126 L C 0.485 177.373 176.870 0.030 0.000 1.140 126 L CA 0.141 54.878 54.840 -0.172 0.000 0.842 126 L CB -0.028 41.775 42.059 -0.426 0.000 0.953 126 L HN -0.524 7.417 8.230 -0.329 0.092 0.452 127 R N -2.830 117.645 120.500 -0.043 0.000 3.657 127 R HA -0.525 nan 4.340 nan 0.000 0.533 127 R C 1.288 177.611 176.300 0.039 0.000 0.241 127 R CA 2.250 58.319 56.100 -0.052 0.000 1.659 127 R CB -1.449 28.711 30.300 -0.233 0.000 0.920 127 R HN -0.771 7.392 8.270 -0.095 0.050 0.599 128 E N 0.477 120.734 120.200 0.095 0.000 2.512 128 E HA -0.012 nan 4.350 nan 0.000 0.195 128 E C 1.130 177.795 176.600 0.108 0.000 1.083 128 E CA 0.938 57.401 56.400 0.105 0.000 0.873 128 E CB -0.869 28.912 29.700 0.135 0.000 0.897 128 E HN 0.461 8.884 8.360 0.106 0.000 0.514 129 N N -1.291 117.517 118.700 0.179 0.000 2.280 129 N HA 0.048 nan 4.740 nan 0.000 0.192 129 N C -1.695 173.962 175.510 0.245 0.000 1.109 129 N CA 0.022 53.222 53.050 0.251 0.000 0.855 129 N CB 0.777 39.519 38.487 0.425 0.000 0.974 129 N HN -0.082 8.313 8.380 0.181 0.093 0.482 130 A N -2.418 120.513 122.820 0.186 0.000 2.587 130 A HA 0.590 nan 4.320 nan 0.000 0.293 130 A C -2.122 175.638 177.584 0.294 0.000 1.087 130 A CA -0.822 51.359 52.037 0.241 0.000 0.692 130 A CB 2.808 21.840 19.000 0.052 0.000 1.291 130 A HN -0.886 7.288 8.150 0.131 0.054 0.407 131 E N -0.636 119.799 120.200 0.391 0.000 2.288 131 E HA 0.258 nan 4.350 nan 0.000 0.268 131 E C -1.333 175.444 176.600 0.296 0.000 0.885 131 E CA -1.560 55.039 56.400 0.331 0.000 0.767 131 E CB 3.950 33.865 29.700 0.358 0.000 1.220 131 E HN 0.293 8.877 8.360 0.373 0.000 0.427 132 E N 5.117 125.446 120.200 0.216 0.000 2.223 132 E HA 0.001 nan 4.350 nan 0.000 0.282 132 E C -0.075 176.531 176.600 0.010 0.000 1.046 132 E CA 0.103 56.533 56.400 0.050 0.000 0.857 132 E CB 0.250 29.985 29.700 0.059 0.000 1.055 132 E HN 0.542 9.024 8.360 0.203 0.000 0.409 133 M N 6.559 126.137 119.600 -0.037 0.000 2.618 133 M HA -0.072 nan 4.480 nan 0.000 0.240 133 M C 0.516 176.793 176.300 -0.038 0.000 1.123 133 M CA 0.989 56.280 55.300 -0.015 0.000 1.060 133 M CB 0.414 33.009 32.600 -0.008 0.000 1.535 133 M HN 0.866 9.100 8.290 -0.093 0.000 0.507 134 G N -1.865 106.881 108.800 -0.091 0.000 2.176 134 G HA2 -0.407 nan 3.960 nan 0.000 0.253 134 G HA3 -0.407 nan 3.960 nan 0.000 0.253 134 G C -0.460 174.392 174.900 -0.079 0.000 0.979 134 G CA 0.444 45.471 45.100 -0.122 0.000 0.641 134 G HN 0.399 8.638 8.290 -0.120 -0.020 0.530 135 N N -0.355 118.326 118.700 -0.032 0.000 2.351 135 N HA 0.069 nan 4.740 nan 0.000 0.254 135 N C 0.698 176.252 175.510 0.075 0.000 1.241 135 N CA -2.247 50.828 53.050 0.043 0.000 0.883 135 N CB -0.382 38.123 38.487 0.031 0.000 1.202 135 N HN -0.409 7.876 8.380 -0.043 0.069 0.512 136 G N -0.934 107.890 108.800 0.040 0.000 2.159 136 G HA2 -0.396 nan 3.960 nan 0.000 0.256 136 G HA3 -0.396 nan 3.960 nan 0.000 0.256 136 G C -0.566 174.415 174.900 0.136 0.000 0.977 136 G CA 0.877 46.036 45.100 0.098 0.000 0.652 136 G HN -0.256 7.909 8.290 -0.104 0.062 0.531 137 C N 1.182 120.489 119.300 0.011 0.000 2.382 137 C HA 0.342 nan 4.460 nan 0.000 0.327 137 C C -1.088 173.816 174.990 -0.144 0.000 1.250 137 C CA -0.702 58.328 59.018 0.020 0.000 1.707 137 C CB 0.623 28.405 27.740 0.069 0.000 2.272 137 C HN -0.528 7.855 8.230 -0.013 -0.161 0.506 138 F N 1.902 121.934 119.950 0.137 0.000 2.399 138 F HA 0.321 nan 4.527 nan 0.000 0.334 138 F C -0.910 174.882 175.800 -0.013 0.000 1.097 138 F CA -0.713 57.322 58.000 0.059 0.000 1.076 138 F CB 1.642 40.642 39.000 -0.001 0.000 1.162 138 F HN 0.359 8.831 8.300 0.286 0.000 0.495 139 K N 4.098 124.563 120.400 0.107 0.000 2.263 139 K HA 0.255 nan 4.320 nan 0.000 0.282 139 K C -1.294 175.186 176.600 -0.200 0.000 1.089 139 K CA -1.314 54.901 56.287 -0.122 0.000 0.907 139 K CB 0.247 32.609 32.500 -0.230 0.000 1.148 139 K HN 0.832 9.179 8.250 0.162 0.000 0.470 140 I N 7.297 127.738 120.570 -0.215 0.000 2.396 140 I HA -0.015 nan 4.170 nan 0.000 0.289 140 I C 0.427 176.349 176.117 -0.326 0.000 1.056 140 I CA 0.134 61.290 61.300 -0.241 0.000 1.365 140 I CB 0.338 38.130 38.000 -0.347 0.000 1.407 140 I HN 0.478 8.575 8.210 -0.188 0.000 0.509 141 Y N 9.661 129.891 120.300 -0.115 0.000 2.881 141 Y HA -0.099 nan 4.550 nan 0.000 0.369 141 Y C -2.061 173.856 175.900 0.028 0.000 1.066 141 Y CA -0.514 57.557 58.100 -0.049 0.000 1.616 141 Y CB -1.638 36.804 38.460 -0.030 0.000 1.436 141 Y HN 0.478 8.899 8.280 0.235 0.000 0.505 142 H N -7.007 112.109 119.070 0.076 0.000 3.014 142 H HA 0.230 nan 4.556 nan 0.000 0.337 142 H C -1.966 173.372 175.328 0.017 0.000 1.320 142 H CA -2.250 53.841 56.048 0.072 0.000 1.128 142 H CB 2.149 31.972 29.762 0.101 0.000 1.862 142 H HN -0.771 7.247 8.280 -0.316 0.072 0.536 143 K N 0.701 121.243 120.400 0.237 0.000 2.402 143 K HA -0.076 nan 4.320 nan 0.000 0.285 143 K C -0.984 175.719 176.600 0.172 0.000 1.054 143 K CA 0.135 56.505 56.287 0.140 0.000 1.001 143 K CB 0.029 32.615 32.500 0.143 0.000 0.946 143 K HN 0.081 8.845 8.250 0.303 -0.333 0.473 144 c N 6.981 125.585 118.600 0.006 0.000 2.386 144 c HA 0.257 nan 4.570 nan 0.000 0.318 144 c C -1.307 172.788 174.090 0.009 0.000 1.128 144 c CA -1.908 54.416 56.329 -0.008 0.000 1.438 144 c CB 0.697 43.088 42.510 -0.198 0.000 1.987 144 c HN 0.393 8.596 8.230 -0.045 0.000 0.426 145 D N 6.473 126.902 120.400 0.048 0.000 2.414 145 D HA -0.003 nan 4.640 nan 0.000 0.259 145 D C 0.840 177.137 176.300 -0.006 0.000 1.269 145 D CA -0.919 53.102 54.000 0.034 0.000 1.028 145 D CB 1.045 41.875 40.800 0.050 0.000 1.093 145 D HN -0.102 8.322 8.370 0.088 0.000 0.545 146 N N -0.991 117.702 118.700 -0.011 0.000 2.309 146 N HA -0.302 nan 4.740 nan 0.000 0.182 146 N C 2.165 177.635 175.510 -0.067 0.000 1.018 146 N CA 2.972 55.982 53.050 -0.066 0.000 0.876 146 N CB -0.228 38.249 38.487 -0.016 0.000 0.972 146 N HN 0.253 8.994 8.380 0.015 -0.352 0.434 147 A N 0.255 123.067 122.820 -0.015 0.000 1.929 147 A HA -0.096 nan 4.320 nan 0.000 0.216 147 A C 1.820 179.416 177.584 0.019 0.000 1.176 147 A CA 2.905 54.941 52.037 -0.000 0.000 0.628 147 A CB -0.829 18.185 19.000 0.024 0.000 0.816 147 A HN -0.186 8.148 8.150 0.006 -0.180 0.444 148 c N -0.503 118.126 118.600 0.050 0.000 2.436 148 c HA -0.297 nan 4.570 nan 0.000 0.277 148 c C 2.275 176.369 174.090 0.007 0.000 1.241 148 c CA 3.538 59.927 56.329 0.101 0.000 1.721 148 c CB -1.380 41.196 42.510 0.110 0.000 2.043 148 c HN -0.444 8.085 8.230 0.051 -0.269 0.472 149 I N 0.701 121.202 120.570 -0.115 0.000 2.208 149 I HA -0.495 nan 4.170 nan 0.000 0.245 149 I C 2.166 178.140 176.117 -0.238 0.000 1.097 149 I CA 2.832 63.984 61.300 -0.246 0.000 1.363 149 I CB -1.720 35.998 38.000 -0.469 0.000 1.051 149 I HN 0.312 8.455 8.210 -0.111 0.000 0.413 150 E N -0.322 119.777 120.200 -0.169 0.000 2.110 150 E HA -0.329 nan 4.350 nan 0.000 0.193 150 E C 2.666 179.207 176.600 -0.098 0.000 0.988 150 E CA 2.954 59.271 56.400 -0.137 0.000 0.804 150 E CB -0.540 29.113 29.700 -0.079 0.000 0.745 150 E HN 0.134 8.231 8.360 -0.139 0.179 0.458 151 S N -0.246 115.438 115.700 -0.027 0.000 2.402 151 S HA -0.224 nan 4.470 nan 0.000 0.229 151 S C 2.372 176.986 174.600 0.023 0.000 1.021 151 S CA 3.787 62.006 58.200 0.033 0.000 0.974 151 S CB -0.542 62.730 63.200 0.120 0.000 0.800 151 S HN -0.086 8.141 8.310 -0.006 0.080 0.484 152 I N 2.353 122.888 120.570 -0.059 0.000 2.252 152 I HA -0.393 nan 4.170 nan 0.000 0.245 152 I C 2.063 178.027 176.117 -0.255 0.000 1.102 152 I CA 3.433 64.619 61.300 -0.190 0.000 1.385 152 I CB -0.325 37.452 38.000 -0.371 0.000 1.064 152 I HN -0.369 7.713 8.210 -0.070 0.087 0.414 153 R N -1.586 118.677 120.500 -0.396 0.000 2.066 153 R HA -0.279 nan 4.340 nan 0.000 0.232 153 R C 1.473 177.672 176.300 -0.168 0.000 1.131 153 R CA 3.140 58.937 56.100 -0.505 0.000 0.955 153 R CB 0.209 30.148 30.300 -0.602 0.000 0.851 153 R HN -0.262 7.790 8.270 -0.363 0.000 0.432 154 N N -4.003 114.636 118.700 -0.101 0.000 2.449 154 N HA -0.080 nan 4.740 nan 0.000 0.191 154 N C 0.553 176.060 175.510 -0.005 0.000 1.161 154 N CA -0.273 52.759 53.050 -0.030 0.000 0.863 154 N CB -0.162 38.313 38.487 -0.020 0.000 0.980 154 N HN -0.117 8.192 8.380 -0.119 0.000 0.458 155 G N -2.458 106.339 108.800 -0.006 0.000 2.147 155 G HA2 -0.343 nan 3.960 nan 0.000 0.244 155 G HA3 -0.343 nan 3.960 nan 0.000 0.244 155 G C 0.075 175.003 174.900 0.047 0.000 1.005 155 G CA 0.489 45.602 45.100 0.022 0.000 0.713 155 G HN -0.201 7.893 8.290 -0.036 0.173 0.515 156 T N -5.366 109.224 114.554 0.059 0.000 3.085 156 T HA 0.071 nan 4.350 nan 0.000 0.264 156 T C -0.012 174.754 174.700 0.110 0.000 1.019 156 T CA -1.669 60.470 62.100 0.064 0.000 0.910 156 T CB 0.604 69.493 68.868 0.034 0.000 1.059 156 T HN -0.207 8.214 8.240 0.048 -0.152 0.542 157 Y N 4.264 124.572 120.300 0.014 0.000 2.721 157 Y HA -0.236 nan 4.550 nan 0.000 0.329 157 Y C -1.373 174.582 175.900 0.092 0.000 1.211 157 Y CA 0.541 58.675 58.100 0.057 0.000 1.512 157 Y CB 0.601 39.078 38.460 0.029 0.000 1.249 157 Y HN -0.747 7.608 8.280 0.227 0.061 0.549 158 D N 7.720 127.935 120.400 -0.308 0.000 2.412 158 D HA 0.083 nan 4.640 nan 0.000 0.224 158 D C 0.068 176.087 176.300 -0.468 0.000 1.093 158 D CA -1.944 51.898 54.000 -0.263 0.000 0.850 158 D CB 0.841 41.504 40.800 -0.228 0.000 1.046 158 D HN 0.104 8.282 8.370 -0.320 0.000 0.507 159 H N 3.571 122.480 119.070 -0.268 0.000 2.421 159 H HA -0.227 nan 4.556 nan 0.000 0.298 159 H C 1.768 177.050 175.328 -0.076 0.000 1.087 159 H CA 2.414 58.406 56.048 -0.093 0.000 1.330 159 H CB 0.084 29.939 29.762 0.154 0.000 1.388 159 H HN 0.399 8.798 8.280 0.197 0.000 0.526 160 D N -0.239 119.565 120.400 -0.992 0.000 2.144 160 D HA -0.255 nan 4.640 nan 0.000 0.199 160 D C 2.652 178.687 176.300 -0.442 0.000 0.984 160 D CA 3.571 57.141 54.000 -0.717 0.000 0.834 160 D CB -0.043 40.456 40.800 -0.502 0.000 0.955 160 D HN -0.280 7.812 8.370 -0.834 -0.223 0.465 161 V N -1.046 118.565 119.914 -0.505 0.000 2.380 161 V HA -0.284 nan 4.120 nan 0.000 0.251 161 V C 1.147 176.811 176.094 -0.716 0.000 1.063 161 V CA 2.868 64.778 62.300 -0.651 0.000 1.055 161 V CB -0.321 30.938 31.823 -0.941 0.000 0.657 161 V HN -0.469 7.423 8.190 -0.497 0.000 0.455 162 Y N -7.260 112.819 120.300 -0.369 0.000 2.481 162 Y HA 0.266 nan 4.550 nan 0.000 0.247 162 Y C 0.557 176.347 175.900 -0.183 0.000 1.151 162 Y CA -1.096 56.785 58.100 -0.366 0.000 1.238 162 Y CB 0.283 38.247 38.460 -0.826 0.000 1.179 162 Y HN -0.550 7.394 8.280 -0.328 0.140 0.524 163 R N 1.977 122.466 120.500 -0.017 0.000 2.083 163 R HA -0.475 nan 4.340 nan 0.000 0.237 163 R C 1.264 177.598 176.300 0.056 0.000 1.137 163 R CA 4.478 60.609 56.100 0.052 0.000 0.951 163 R CB -0.442 29.862 30.300 0.007 0.000 0.851 163 R HN -0.439 7.626 8.270 -0.136 0.123 0.434 164 D N -2.187 118.224 120.400 0.018 0.000 2.144 164 D HA -0.245 nan 4.640 nan 0.000 0.200 164 D C 2.195 178.527 176.300 0.054 0.000 0.978 164 D CA 3.923 57.943 54.000 0.033 0.000 0.833 164 D CB -0.534 40.270 40.800 0.008 0.000 0.961 164 D HN 0.240 8.596 8.370 -0.024 0.000 0.470 165 E N 0.958 121.196 120.200 0.064 0.000 2.031 165 E HA -0.315 nan 4.350 nan 0.000 0.193 165 E C 1.729 178.411 176.600 0.137 0.000 0.994 165 E CA 2.743 59.205 56.400 0.103 0.000 0.800 165 E CB -0.063 29.719 29.700 0.137 0.000 0.752 165 E HN -0.659 7.726 8.360 0.041 0.000 0.447 166 A N -0.234 122.690 122.820 0.175 0.000 1.865 166 A HA -0.270 nan 4.320 nan 0.000 0.217 166 A C 2.323 179.932 177.584 0.042 0.000 1.191 166 A CA 3.227 55.377 52.037 0.188 0.000 0.623 166 A CB -0.663 18.485 19.000 0.246 0.000 0.826 166 A HN 0.094 8.347 8.150 0.172 0.000 0.444 167 L N -2.776 118.465 121.223 0.029 0.000 2.083 167 L HA -0.512 nan 4.340 nan 0.000 0.209 167 L C 2.271 179.151 176.870 0.015 0.000 1.083 167 L CA 3.005 57.839 54.840 -0.010 0.000 0.752 167 L CB -0.746 41.378 42.059 0.109 0.000 0.899 167 L HN 0.375 8.542 8.230 0.073 0.106 0.433 168 N N -0.701 118.029 118.700 0.050 0.000 2.058 168 N HA -0.373 nan 4.740 nan 0.000 0.191 168 N C 2.016 177.550 175.510 0.040 0.000 1.037 168 N CA 3.640 56.726 53.050 0.060 0.000 0.848 168 N CB -0.088 38.436 38.487 0.062 0.000 1.021 168 N HN -0.197 8.219 8.380 0.061 0.000 0.422 169 N N -0.871 117.854 118.700 0.042 0.000 2.104 169 N HA -0.267 nan 4.740 nan 0.000 0.190 169 N C 1.870 177.360 175.510 -0.034 0.000 1.024 169 N CA 2.842 55.933 53.050 0.069 0.000 0.853 169 N CB 0.212 38.800 38.487 0.169 0.000 1.008 169 N HN -0.457 7.960 8.380 0.061 0.000 0.424 170 R N -1.103 119.223 120.500 -0.291 0.000 2.075 170 R HA -0.143 nan 4.340 nan 0.000 0.226 170 R C 1.236 177.185 176.300 -0.585 0.000 1.114 170 R CA 2.504 58.118 56.100 -0.810 0.000 0.972 170 R CB 0.580 30.147 30.300 -1.222 0.000 0.869 170 R HN -0.202 7.822 8.270 -0.228 0.109 0.437 171 F N -4.253 115.621 119.950 -0.126 0.000 2.403 171 F HA 0.134 nan 4.527 nan 0.000 0.263 171 F C 1.414 177.196 175.800 -0.030 0.000 1.020 171 F CA 1.035 58.992 58.000 -0.072 0.000 1.091 171 F CB 0.521 39.490 39.000 -0.051 0.000 1.141 171 F HN -0.414 7.770 8.300 -0.193 0.000 0.633 172 Q N -1.779 118.144 119.800 0.206 0.000 2.062 172 Q HA -0.482 nan 4.340 nan 0.000 0.216 172 Q C 2.229 178.281 176.000 0.087 0.000 1.052 172 Q CA 2.797 58.670 55.803 0.118 0.000 0.910 172 Q CB 0.196 28.987 28.738 0.088 0.000 1.043 172 Q HN -0.384 8.025 8.270 0.231 0.000 0.425 173 I N -3.530 117.084 120.570 0.074 0.000 4.792 173 I HA -0.457 nan 4.170 nan 0.000 0.050 173 I C 0.775 176.925 176.117 0.054 0.000 0.633 173 I CA 2.636 63.974 61.300 0.063 0.000 0.487 173 I CB -0.799 37.242 38.000 0.068 0.000 0.488 173 I HN -0.257 7.996 8.210 0.071 0.000 0.159 174 K N -1.685 118.747 120.400 0.053 0.000 2.769 174 K HA 0.206 nan 4.320 nan 0.000 0.155 174 K C -0.285 176.338 176.600 0.038 0.000 1.162 174 K CA -0.081 56.231 56.287 0.041 0.000 1.149 174 K CB 1.266 33.788 32.500 0.037 0.000 0.871 174 K HN 0.212 8.499 8.250 0.061 0.000 0.440 175 G N 0.000 108.826 108.800 0.044 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 45.121 45.100 0.035 0.000 0.502 175 G HN 0.000 8.323 8.290 0.055 0.000 0.925