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_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 -0.001 0.000 0.244 1 G C 0.000 174.887 174.900 -0.022 0.000 0.946 1 G CA 0.000 45.107 45.100 0.011 0.000 0.502 2 L N 0.325 121.507 121.223 -0.069 0.000 2.191 2 L HA -0.176 nan 4.340 nan 0.000 0.212 2 L C 1.109 177.657 176.870 -0.537 0.000 1.103 2 L CA 2.423 57.050 54.840 -0.356 0.000 0.769 2 L CB 0.503 42.201 42.059 -0.601 0.000 0.908 2 L HN -0.066 8.518 8.230 0.016 -0.344 0.438 3 F N -3.348 116.612 119.950 0.016 0.000 2.714 3 F HA 0.086 nan 4.527 nan 0.000 0.294 3 F C 0.765 176.596 175.800 0.050 0.000 1.120 3 F CA 0.188 58.211 58.000 0.038 0.000 1.398 3 F CB 0.609 39.633 39.000 0.040 0.000 1.120 3 F HN -0.266 8.446 8.300 0.277 -0.245 0.589 4 G N -2.351 106.521 108.800 0.120 0.000 2.198 4 G HA2 -0.457 nan 3.960 nan 0.000 0.257 4 G HA3 -0.457 nan 3.960 nan 0.000 0.257 4 G C -0.989 173.892 174.900 -0.032 0.000 1.042 4 G CA 0.139 45.273 45.100 0.057 0.000 0.791 4 G HN -0.115 8.552 8.290 0.118 -0.306 0.502 5 A N 0.611 123.310 122.820 -0.201 0.000 1.919 5 A HA 0.327 nan 4.320 nan 0.000 0.211 5 A C -0.256 176.973 177.584 -0.591 0.000 1.310 5 A CA 0.546 52.085 52.037 -0.830 0.000 0.651 5 A CB 1.285 19.911 19.000 -0.623 0.000 0.996 5 A HN 0.229 8.702 8.150 -0.044 -0.350 0.479 6 I N -0.236 120.150 120.570 -0.308 0.000 2.618 6 I HA -0.392 nan 4.170 nan 0.000 0.284 6 I C -0.215 175.791 176.117 -0.185 0.000 1.146 6 I CA 1.678 62.841 61.300 -0.229 0.000 1.425 6 I CB 0.113 38.036 38.000 -0.129 0.000 1.383 6 I HN -0.653 7.691 8.210 -0.203 -0.255 0.562 7 A N 4.496 127.208 122.820 -0.181 0.000 2.783 7 A HA -0.323 nan 4.320 nan 0.000 0.292 7 A C -1.214 176.299 177.584 -0.119 0.000 1.495 7 A CA 0.933 52.892 52.037 -0.131 0.000 0.787 7 A CB -1.322 17.620 19.000 -0.097 0.000 1.017 7 A HN 0.613 8.640 8.150 -0.205 0.000 0.516 8 G N -2.353 106.345 108.800 -0.169 0.000 3.418 8 G HA2 0.213 nan 3.960 nan 0.000 0.179 8 G HA3 0.213 nan 3.960 nan 0.000 0.179 8 G C -0.467 174.363 174.900 -0.117 0.000 1.212 8 G CA -0.232 44.794 45.100 -0.124 0.000 0.935 8 G HN -0.420 7.729 8.290 -0.236 -0.000 0.716 9 F N -0.400 119.478 119.950 -0.119 0.000 2.451 9 F HA 0.063 nan 4.527 nan 0.000 0.299 9 F C -0.042 175.658 175.800 -0.165 0.000 1.101 9 F CA 0.740 58.648 58.000 -0.153 0.000 1.436 9 F CB 0.543 39.411 39.000 -0.220 0.000 1.074 9 F HN -0.069 8.028 8.300 -0.176 0.098 0.553 10 I N 1.103 121.392 120.570 -0.469 0.000 2.297 10 I HA -0.055 nan 4.170 nan 0.000 0.291 10 I C 0.418 176.404 176.117 -0.218 0.000 1.033 10 I CA -0.442 60.658 61.300 -0.333 0.000 1.253 10 I CB 0.182 37.873 38.000 -0.515 0.000 1.396 10 I HN -0.316 7.427 8.210 -0.706 0.044 0.476 11 E N 8.365 128.496 120.200 -0.114 0.000 2.058 11 E HA -0.335 nan 4.350 nan 0.000 0.194 11 E C -0.796 175.748 176.600 -0.092 0.000 0.997 11 E CA 2.644 58.998 56.400 -0.077 0.000 0.801 11 E CB 0.212 29.897 29.700 -0.025 0.000 0.746 11 E HN 0.773 9.090 8.360 -0.072 0.000 0.450 12 N N -4.215 114.419 118.700 -0.109 0.000 3.046 12 N HA -0.017 nan 4.740 nan 0.000 0.243 12 N C -1.147 174.249 175.510 -0.189 0.000 1.452 12 N CA -0.564 52.419 53.050 -0.112 0.000 0.882 12 N CB 1.297 39.759 38.487 -0.040 0.000 1.425 12 N HN -0.493 7.819 8.380 -0.114 0.000 0.517 13 G N -2.087 106.604 108.800 -0.183 0.000 2.616 13 G HA2 0.093 nan 3.960 nan 0.000 0.268 13 G HA3 0.093 nan 3.960 nan 0.000 0.268 13 G C -0.882 173.977 174.900 -0.067 0.000 1.213 13 G CA -0.760 44.188 45.100 -0.254 0.000 0.926 13 G HN -0.023 8.183 8.290 -0.140 0.000 0.523 14 W N -0.585 120.676 121.300 -0.065 0.000 2.296 14 W HA 0.238 nan 4.660 nan 0.000 0.316 14 W C 0.973 177.460 176.519 -0.054 0.000 1.022 14 W CA -2.875 54.442 57.345 -0.047 0.000 1.324 14 W CB -0.648 28.794 29.460 -0.030 0.000 1.227 14 W HN 0.081 8.194 8.180 -0.112 0.000 0.409 15 E N 5.148 125.440 120.200 0.155 0.000 2.265 15 E HA -0.266 nan 4.350 nan 0.000 0.196 15 E C 1.251 177.891 176.600 0.066 0.000 0.996 15 E CA 2.195 58.635 56.400 0.066 0.000 0.832 15 E CB -0.323 29.395 29.700 0.030 0.000 0.756 15 E HN 0.633 9.086 8.360 0.155 0.000 0.491 16 G N -1.043 107.806 108.800 0.081 0.000 2.443 16 G HA2 -0.163 nan 3.960 nan 0.000 0.219 16 G HA3 -0.163 nan 3.960 nan 0.000 0.219 16 G C -0.987 173.952 174.900 0.066 0.000 1.131 16 G CA -0.444 44.678 45.100 0.036 0.000 0.775 16 G HN -0.051 8.278 8.290 0.102 0.022 0.547 17 M N 1.932 121.621 119.600 0.148 0.000 2.220 17 M HA -0.113 nan 4.480 nan 0.000 0.343 17 M C -0.477 175.888 176.300 0.108 0.000 1.470 17 M CA 0.697 56.095 55.300 0.165 0.000 1.161 17 M CB 0.207 32.989 32.600 0.303 0.000 1.737 17 M HN -0.588 7.669 8.290 0.197 0.151 0.464 18 I N 2.180 122.802 120.570 0.086 0.000 4.181 18 I HA 0.128 nan 4.170 nan 0.000 0.331 18 I C 0.322 176.491 176.117 0.086 0.000 1.312 18 I CA 0.687 62.029 61.300 0.070 0.000 1.146 18 I CB 0.247 38.275 38.000 0.047 0.000 1.074 18 I HN 0.331 8.591 8.210 0.083 0.000 0.402 19 D N -0.293 120.167 120.400 0.100 0.000 2.328 19 D HA 0.087 nan 4.640 nan 0.000 0.221 19 D C 0.327 176.701 176.300 0.124 0.000 1.072 19 D CA -0.117 53.942 54.000 0.100 0.000 0.850 19 D CB 0.203 41.057 40.800 0.090 0.000 0.922 19 D HN -0.007 8.427 8.370 0.106 0.000 0.516 20 G N -3.136 105.761 108.800 0.161 0.000 2.338 20 G HA2 -0.106 nan 3.960 nan 0.000 0.295 20 G HA3 -0.106 nan 3.960 nan 0.000 0.295 20 G C -2.156 172.902 174.900 0.264 0.000 1.461 20 G CA -0.300 44.916 45.100 0.194 0.000 0.817 20 G HN -0.471 7.864 8.290 0.159 0.050 0.556 21 W N -0.218 121.009 121.300 -0.122 0.000 2.523 21 W HA 0.045 nan 4.660 nan 0.000 0.278 21 W C -0.154 176.036 176.519 -0.548 0.000 1.236 21 W CA -0.594 56.527 57.345 -0.373 0.000 1.306 21 W CB 0.967 30.076 29.460 -0.584 0.000 1.101 21 W HN -0.183 8.136 8.180 0.231 0.000 0.577 22 Y N -6.230 114.171 120.300 0.169 0.000 2.570 22 Y HA 0.250 nan 4.550 nan 0.000 0.345 22 Y C -1.307 174.602 175.900 0.015 0.000 1.014 22 Y CA -1.110 56.999 58.100 0.015 0.000 1.063 22 Y CB 2.870 41.311 38.460 -0.031 0.000 1.272 22 Y HN -0.768 7.650 8.280 0.230 0.000 0.477 23 G N -1.374 107.477 108.800 0.084 0.000 2.428 23 G HA2 0.441 nan 3.960 nan 0.000 0.304 23 G HA3 0.441 nan 3.960 nan 0.000 0.304 23 G C -2.220 172.701 174.900 0.035 0.000 1.303 23 G CA 0.533 45.711 45.100 0.131 0.000 0.825 23 G HN -0.029 8.250 8.290 -0.019 0.000 0.484 24 F N -0.729 119.455 119.950 0.390 0.000 2.532 24 F HA 0.333 nan 4.527 nan 0.000 0.321 24 F C -1.151 174.819 175.800 0.282 0.000 1.089 24 F CA -1.344 56.879 58.000 0.372 0.000 0.926 24 F CB 3.763 42.913 39.000 0.249 0.000 1.168 24 F HN 0.595 9.292 8.300 0.662 0.000 0.459 25 R N 2.753 123.476 120.500 0.372 0.000 2.599 25 R HA 0.851 nan 4.340 nan 0.000 0.295 25 R C -0.885 175.483 176.300 0.113 0.000 0.963 25 R CA -1.343 54.760 56.100 0.006 0.000 0.883 25 R CB 3.518 33.607 30.300 -0.352 0.000 1.171 25 R HN 0.345 8.921 8.270 0.510 0.000 0.450 26 H N 0.179 119.275 119.070 0.042 0.000 2.864 26 H HA 0.436 nan 4.556 nan 0.000 0.354 26 H C -2.068 173.256 175.328 -0.006 0.000 1.208 26 H CA -3.065 53.004 56.048 0.034 0.000 1.191 26 H CB 3.302 33.074 29.762 0.016 0.000 1.889 26 H HN 0.733 8.552 8.280 -0.597 0.103 0.574 27 Q N 0.191 120.071 119.800 0.133 0.000 2.269 27 Q HA 0.256 nan 4.340 nan 0.000 0.263 27 Q C -2.120 173.941 176.000 0.101 0.000 0.983 27 Q CA -1.067 54.773 55.803 0.062 0.000 0.777 27 Q CB 1.618 30.355 28.738 -0.002 0.000 1.273 27 Q HN 0.180 8.557 8.270 0.179 0.000 0.440 28 N N 2.724 121.497 118.700 0.123 0.000 3.316 28 N HA 0.363 nan 4.740 nan 0.000 0.300 28 N C 1.134 176.668 175.510 0.040 0.000 1.567 28 N CA -0.634 52.454 53.050 0.063 0.000 0.821 28 N CB 2.412 40.927 38.487 0.046 0.000 1.748 28 N HN 0.661 8.999 8.380 0.128 0.119 0.603 29 S N 1.956 117.667 115.700 0.019 0.000 2.389 29 S HA -0.337 nan 4.470 nan 0.000 0.229 29 S C 0.755 175.369 174.600 0.024 0.000 1.048 29 S CA 3.642 61.852 58.200 0.018 0.000 1.117 29 S CB -0.329 62.881 63.200 0.017 0.000 1.020 29 S HN 0.536 8.850 8.310 0.007 0.000 0.430 30 E N -0.922 119.296 120.200 0.031 0.000 2.502 30 E HA 0.051 nan 4.350 nan 0.000 0.194 30 E C -0.746 175.880 176.600 0.043 0.000 1.062 30 E CA -0.055 56.365 56.400 0.033 0.000 0.867 30 E CB -0.096 29.623 29.700 0.032 0.000 0.888 30 E HN 0.167 8.621 8.360 0.029 -0.077 0.510 31 G N -1.215 107.619 108.800 0.055 0.000 2.270 31 G HA2 -0.162 nan 3.960 nan 0.000 0.268 31 G HA3 -0.162 nan 3.960 nan 0.000 0.268 31 G C -2.329 172.591 174.900 0.034 0.000 1.312 31 G CA -0.647 44.474 45.100 0.035 0.000 1.050 31 G HN -0.383 7.857 8.290 0.064 0.089 0.474 32 T N 2.313 116.830 114.554 -0.062 0.000 2.792 32 T HA 0.608 nan 4.350 nan 0.000 0.280 32 T C -0.502 173.985 174.700 -0.354 0.000 0.990 32 T CA -0.643 61.325 62.100 -0.220 0.000 0.960 32 T CB 1.290 70.060 68.868 -0.162 0.000 0.939 32 T HN 0.167 8.376 8.240 -0.051 0.000 0.439 33 G N 2.910 111.193 108.800 -0.863 0.000 2.733 33 G HA2 0.402 nan 3.960 nan 0.000 0.288 33 G HA3 0.402 nan 3.960 nan 0.000 0.288 33 G C -3.437 171.185 174.900 -0.463 0.000 1.373 33 G CA -0.808 43.992 45.100 -0.498 0.000 0.895 33 G HN -0.075 7.279 8.290 -1.561 0.000 0.479 34 Q N -1.730 117.990 119.800 -0.134 0.000 2.456 34 Q HA 0.824 nan 4.340 nan 0.000 0.283 34 Q C -2.273 173.793 176.000 0.109 0.000 1.084 34 Q CA -1.743 54.033 55.803 -0.044 0.000 0.801 34 Q CB 3.879 32.529 28.738 -0.146 0.000 1.434 34 Q HN 0.263 8.504 8.270 -0.049 0.000 0.419 35 A N 1.110 124.059 122.820 0.215 0.000 2.530 35 A HA 0.301 nan 4.320 nan 0.000 0.297 35 A C -2.384 175.393 177.584 0.321 0.000 1.059 35 A CA 0.227 52.406 52.037 0.237 0.000 0.782 35 A CB 3.625 22.762 19.000 0.229 0.000 1.301 35 A HN 0.693 9.007 8.150 0.273 0.000 0.394 36 A N 2.168 125.138 122.820 0.250 0.000 2.366 36 A HA 0.291 nan 4.320 nan 0.000 0.249 36 A C -1.310 176.447 177.584 0.288 0.000 1.084 36 A CA -0.529 51.663 52.037 0.258 0.000 0.794 36 A CB 0.492 19.606 19.000 0.191 0.000 1.034 36 A HN 0.068 8.593 8.150 0.192 -0.260 0.491 37 D N -0.122 120.449 120.400 0.284 0.000 2.349 37 D HA 0.227 nan 4.640 nan 0.000 0.232 37 D C 0.354 176.766 176.300 0.186 0.000 1.071 37 D CA -0.623 53.549 54.000 0.287 0.000 0.832 37 D CB 1.463 42.431 40.800 0.280 0.000 1.086 37 D HN 0.394 8.820 8.370 0.253 0.096 0.504 38 L N 3.796 125.099 121.223 0.134 0.000 2.375 38 L HA -0.094 nan 4.340 nan 0.000 0.215 38 L C 0.935 177.829 176.870 0.040 0.000 1.108 38 L CA 2.202 57.086 54.840 0.073 0.000 0.830 38 L CB 0.066 42.156 42.059 0.053 0.000 0.959 38 L HN 0.502 8.818 8.230 0.142 0.000 0.457 39 K N -0.223 120.208 120.400 0.051 0.000 2.025 39 K HA -0.348 nan 4.320 nan 0.000 0.207 39 K C 2.121 178.717 176.600 -0.006 0.000 1.049 39 K CA 3.846 60.142 56.287 0.016 0.000 0.933 39 K CB -0.276 32.237 32.500 0.022 0.000 0.714 39 K HN -0.442 7.960 8.250 0.083 -0.102 0.438 40 S N -1.538 114.164 115.700 0.004 0.000 2.383 40 S HA -0.243 nan 4.470 nan 0.000 0.227 40 S C 2.068 176.710 174.600 0.071 0.000 1.026 40 S CA 3.726 61.894 58.200 -0.054 0.000 0.981 40 S CB -0.113 62.965 63.200 -0.204 0.000 0.818 40 S HN 0.156 8.860 8.310 0.037 -0.372 0.472 41 T N 5.486 120.135 114.554 0.158 0.000 2.699 41 T HA -0.346 nan 4.350 nan 0.000 0.268 41 T C 2.139 176.666 174.700 -0.289 0.000 1.036 41 T CA 4.810 66.888 62.100 -0.037 0.000 1.147 41 T CB -0.769 68.048 68.868 -0.084 0.000 0.862 41 T HN -0.510 7.841 8.240 0.185 0.000 0.446 42 Q N 1.189 120.888 119.800 -0.167 0.000 2.079 42 Q HA -0.252 nan 4.340 nan 0.000 0.200 42 Q C 1.619 177.521 176.000 -0.163 0.000 0.974 42 Q CA 2.520 58.216 55.803 -0.178 0.000 0.840 42 Q CB -0.744 27.936 28.738 -0.097 0.000 0.898 42 Q HN -0.201 8.018 8.270 -0.085 0.000 0.430 43 A N -0.462 122.292 122.820 -0.110 0.000 1.865 43 A HA -0.363 nan 4.320 nan 0.000 0.217 43 A C 1.905 179.430 177.584 -0.098 0.000 1.191 43 A CA 3.091 55.075 52.037 -0.088 0.000 0.623 43 A CB -1.032 17.922 19.000 -0.078 0.000 0.826 43 A HN -0.076 8.022 8.150 -0.086 0.000 0.444 44 A N -1.696 121.066 122.820 -0.097 0.000 1.883 44 A HA -0.324 nan 4.320 nan 0.000 0.217 44 A C 2.062 179.503 177.584 -0.238 0.000 1.186 44 A CA 3.026 55.021 52.037 -0.070 0.000 0.624 44 A CB -0.715 18.360 19.000 0.125 0.000 0.822 44 A HN -0.090 8.022 8.150 -0.063 0.000 0.444 45 I N -1.716 118.553 120.570 -0.501 0.000 2.226 45 I HA -0.626 nan 4.170 nan 0.000 0.245 45 I C 1.812 177.832 176.117 -0.162 0.000 1.100 45 I CA 4.314 65.362 61.300 -0.420 0.000 1.374 45 I CB -0.329 37.373 38.000 -0.497 0.000 1.057 45 I HN -0.074 7.731 8.210 -0.558 0.070 0.413 46 D N -0.310 120.012 120.400 -0.131 0.000 2.117 46 D HA -0.305 nan 4.640 nan 0.000 0.197 46 D C 2.882 179.164 176.300 -0.030 0.000 0.987 46 D CA 3.877 57.838 54.000 -0.065 0.000 0.829 46 D CB -0.608 40.158 40.800 -0.057 0.000 0.961 46 D HN 0.293 8.458 8.370 -0.161 0.108 0.460 47 Q N -0.000 119.784 119.800 -0.026 0.000 2.050 47 Q HA -0.284 nan 4.340 nan 0.000 0.202 47 Q C 2.734 178.752 176.000 0.029 0.000 0.980 47 Q CA 3.274 59.083 55.803 0.009 0.000 0.840 47 Q CB 0.197 28.940 28.738 0.008 0.000 0.898 47 Q HN -0.573 7.668 8.270 -0.049 0.000 0.424 48 I N -0.315 120.274 120.570 0.032 0.000 2.361 48 I HA -0.551 nan 4.170 nan 0.000 0.251 48 I C 1.882 178.031 176.117 0.055 0.000 1.133 48 I CA 3.714 65.054 61.300 0.067 0.000 1.413 48 I CB -0.382 37.696 38.000 0.130 0.000 1.073 48 I HN -0.240 7.976 8.210 0.010 0.000 0.424 49 N N 0.074 118.793 118.700 0.030 0.000 2.250 49 N HA -0.198 nan 4.740 nan 0.000 0.181 49 N C 2.397 177.923 175.510 0.027 0.000 1.017 49 N CA 3.707 56.773 53.050 0.027 0.000 0.866 49 N CB -0.220 38.273 38.487 0.010 0.000 0.985 49 N HN 0.196 8.487 8.380 0.010 0.095 0.429 50 G N 0.423 109.238 108.800 0.025 0.000 2.446 50 G HA2 -0.366 nan 3.960 nan 0.000 0.217 50 G HA3 -0.366 nan 3.960 nan 0.000 0.217 50 G C 0.556 175.479 174.900 0.039 0.000 1.168 50 G CA 1.945 47.061 45.100 0.028 0.000 0.771 50 G HN 0.191 8.493 8.290 0.020 0.000 0.551 51 K N 2.247 122.678 120.400 0.053 0.000 2.026 51 K HA -0.301 nan 4.320 nan 0.000 0.208 51 K C 1.845 178.476 176.600 0.052 0.000 1.048 51 K CA 2.924 59.250 56.287 0.066 0.000 0.929 51 K CB 0.040 32.596 32.500 0.093 0.000 0.713 51 K HN -0.365 7.918 8.250 0.055 0.000 0.439 52 L N -0.963 120.288 121.223 0.047 0.000 2.046 52 L HA -0.367 nan 4.340 nan 0.000 0.208 52 L C 1.841 178.729 176.870 0.029 0.000 1.077 52 L CA 2.835 57.698 54.840 0.039 0.000 0.747 52 L CB -0.363 41.720 42.059 0.040 0.000 0.896 52 L HN -0.088 8.103 8.230 0.050 0.069 0.432 53 N N -1.411 117.305 118.700 0.027 0.000 2.142 53 N HA -0.359 nan 4.740 nan 0.000 0.186 53 N C 2.473 177.995 175.510 0.020 0.000 1.023 53 N CA 3.059 56.121 53.050 0.020 0.000 0.852 53 N CB -0.507 37.991 38.487 0.018 0.000 0.998 53 N HN 0.081 8.372 8.380 0.029 0.107 0.424 54 R N 0.215 120.730 120.500 0.025 0.000 2.120 54 R HA -0.198 nan 4.340 nan 0.000 0.234 54 R C 2.956 179.271 176.300 0.025 0.000 1.123 54 R CA 2.776 58.891 56.100 0.025 0.000 0.975 54 R CB -0.182 30.136 30.300 0.030 0.000 0.866 54 R HN -0.396 7.892 8.270 0.029 0.000 0.446 55 V N -0.461 119.469 119.914 0.027 0.000 2.719 55 V HA -0.200 nan 4.120 nan 0.000 0.252 55 V C 1.186 177.288 176.094 0.014 0.000 1.065 55 V CA 3.004 65.319 62.300 0.025 0.000 1.086 55 V CB -0.104 31.736 31.823 0.029 0.000 0.700 55 V HN -0.569 7.627 8.190 0.030 0.012 0.467 56 I N -2.562 118.014 120.570 0.011 0.000 3.793 56 I HA -0.004 nan 4.170 nan 0.000 0.315 56 I C -0.240 175.875 176.117 -0.002 0.000 1.275 56 I CA -0.048 61.253 61.300 0.001 0.000 1.214 56 I CB 0.424 38.426 38.000 0.003 0.000 1.018 56 I HN -0.711 7.400 8.210 0.015 0.108 0.439 57 E N 1.665 121.868 120.200 0.004 0.000 2.493 57 E HA -0.216 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 0.460 56.862 56.400 0.003 0.000 0.934 57 E CB 0.258 29.965 29.700 0.011 0.000 0.940 57 E HN -0.741 7.451 8.360 0.009 0.174 0.473 58 K N 5.871 126.265 120.400 -0.009 0.000 4.456 58 K HA -0.234 nan 4.320 nan 0.000 0.525 58 K C -0.228 176.348 176.600 -0.041 0.000 1.365 58 K CA 0.694 56.969 56.287 -0.020 0.000 1.087 58 K CB -0.156 32.337 32.500 -0.012 0.000 1.880 58 K HN 0.166 8.412 8.250 -0.005 0.000 0.270 59 T N 0.932 115.454 114.554 -0.054 0.000 2.814 59 T HA 0.115 nan 4.350 nan 0.000 0.297 59 T C -0.099 174.547 174.700 -0.089 0.000 0.956 59 T CA -0.752 61.296 62.100 -0.087 0.000 1.123 59 T CB 0.330 69.146 68.868 -0.087 0.000 0.902 59 T HN 0.212 8.426 8.240 -0.044 0.000 0.528 60 N N 4.814 123.448 118.700 -0.110 0.000 2.530 60 N HA -0.040 nan 4.740 nan 0.000 0.277 60 N C -1.151 174.268 175.510 -0.153 0.000 1.168 60 N CA -0.913 52.077 53.050 -0.101 0.000 0.979 60 N CB 1.796 40.232 38.487 -0.084 0.000 1.141 60 N HN 0.314 8.611 8.380 -0.139 0.000 0.459 61 E N -0.580 119.515 120.200 -0.174 0.000 2.214 61 E HA 0.153 nan 4.350 nan 0.000 0.274 61 E C -1.115 175.187 176.600 -0.496 0.000 0.977 61 E CA -0.543 55.655 56.400 -0.336 0.000 0.827 61 E CB 1.132 30.632 29.700 -0.335 0.000 1.130 61 E HN 0.161 8.447 8.360 -0.123 0.000 0.394 62 K N 1.795 121.793 120.400 -0.670 0.000 2.464 62 K HA 0.351 nan 4.320 nan 0.000 0.253 62 K C -1.251 174.913 176.600 -0.728 0.000 0.933 62 K CA -0.591 55.370 56.287 -0.545 0.000 0.801 62 K CB 1.460 33.804 32.500 -0.260 0.000 1.271 62 K HN 0.245 8.096 8.250 -0.665 0.000 0.430 63 F N 0.341 120.305 119.950 0.024 0.000 2.186 63 F HA 0.185 nan 4.527 nan 0.000 0.195 63 F C -0.013 175.841 175.800 0.090 0.000 1.284 63 F CA 0.208 58.237 58.000 0.047 0.000 1.259 63 F CB -0.088 38.940 39.000 0.047 0.000 1.795 63 F HN 0.333 8.606 8.300 -0.046 0.000 0.270 64 H N 0.754 119.953 119.070 0.215 0.000 2.886 64 H HA 0.099 nan 4.556 nan 0.000 0.329 64 H C -1.195 174.174 175.328 0.069 0.000 1.044 64 H CA 1.651 57.763 56.048 0.106 0.000 1.456 64 H CB 0.426 30.240 29.762 0.086 0.000 1.464 64 H HN 0.014 8.571 8.280 0.462 0.000 0.573 65 Q N 5.598 125.243 119.800 -0.258 0.000 3.240 65 Q HA 0.150 nan 4.340 nan 0.000 0.302 65 Q C -1.460 174.386 176.000 -0.257 0.000 0.991 65 Q CA -1.245 54.448 55.803 -0.184 0.000 0.728 65 Q CB 2.027 30.708 28.738 -0.094 0.000 2.946 65 Q HN 0.158 8.196 8.270 -0.386 0.000 0.348 66 I N -3.319 117.172 120.570 -0.131 0.000 2.822 66 I HA 0.281 nan 4.170 nan 0.000 0.312 66 I C -0.652 175.415 176.117 -0.083 0.000 1.011 66 I CA -0.900 60.348 61.300 -0.086 0.000 1.105 66 I CB 1.122 39.126 38.000 0.007 0.000 1.291 66 I HN 0.058 8.216 8.210 -0.087 0.000 0.474 67 E N 2.118 122.282 120.200 -0.059 0.000 2.398 67 E HA -0.048 nan 4.350 nan 0.000 0.263 67 E C -0.926 175.515 176.600 -0.266 0.000 1.046 67 E CA 0.271 56.565 56.400 -0.177 0.000 0.908 67 E CB 0.760 30.335 29.700 -0.208 0.000 0.963 67 E HN 0.242 8.600 8.360 -0.003 0.000 0.431 68 K N 0.024 120.174 120.400 -0.416 0.000 2.520 68 K HA 0.190 nan 4.320 nan 0.000 0.206 68 K C -0.641 175.711 176.600 -0.412 0.000 1.122 68 K CA -0.354 55.757 56.287 -0.294 0.000 1.045 68 K CB 0.801 33.232 32.500 -0.115 0.000 0.932 68 K HN 0.298 8.314 8.250 -0.392 0.000 0.571 69 E N -0.164 119.579 120.200 -0.761 0.000 2.304 69 E HA 0.144 nan 4.350 nan 0.000 0.277 69 E C -1.788 174.366 176.600 -0.744 0.000 0.898 69 E CA 0.106 56.219 56.400 -0.478 0.000 0.764 69 E CB 2.466 32.033 29.700 -0.221 0.000 1.216 69 E HN -0.314 7.457 8.360 -0.982 0.000 0.419 70 F N 1.260 121.217 119.950 0.012 0.000 2.576 70 F HA 0.355 nan 4.527 nan 0.000 0.313 70 F C 0.351 176.158 175.800 0.011 0.000 1.078 70 F CA -0.589 57.418 58.000 0.012 0.000 0.921 70 F CB 1.492 40.500 39.000 0.013 0.000 1.232 70 F HN -0.277 8.068 8.300 0.075 0.000 0.459 71 S N -0.976 114.827 115.700 0.172 0.000 2.526 71 S HA 0.089 nan 4.470 nan 0.000 0.220 71 S C -0.634 174.022 174.600 0.093 0.000 1.017 71 S CA 0.163 58.425 58.200 0.104 0.000 0.930 71 S CB 0.440 63.676 63.200 0.061 0.000 0.856 71 S HN 0.263 8.672 8.310 0.165 0.000 0.497 72 E N 1.270 121.534 120.200 0.107 0.000 2.299 72 E HA 0.116 nan 4.350 nan 0.000 0.260 72 E C -1.564 175.064 176.600 0.047 0.000 0.944 72 E CA -1.340 55.099 56.400 0.065 0.000 0.815 72 E CB 1.925 31.659 29.700 0.056 0.000 1.252 72 E HN -0.651 7.802 8.360 0.155 0.000 0.418 73 V N 0.978 120.902 119.914 0.018 0.000 2.364 73 V HA 0.076 nan 4.120 nan 0.000 0.272 73 V C -0.788 175.290 176.094 -0.026 0.000 1.036 73 V CA 0.137 62.431 62.300 -0.010 0.000 0.880 73 V CB 0.355 32.174 31.823 -0.006 0.000 0.991 73 V HN 0.322 8.523 8.190 0.018 0.000 0.460 74 E N 5.378 125.541 120.200 -0.061 0.000 2.421 74 E HA 0.051 nan 4.350 nan 0.000 0.209 74 E C -0.009 176.552 176.600 -0.064 0.000 0.871 74 E CA -0.464 55.901 56.400 -0.057 0.000 1.064 74 E CB 1.071 30.729 29.700 -0.071 0.000 1.075 74 E HN 0.624 8.927 8.360 -0.096 0.000 0.513 75 G N -0.716 108.034 108.800 -0.083 0.000 2.464 75 G HA2 -0.383 nan 3.960 nan 0.000 0.216 75 G HA3 -0.383 nan 3.960 nan 0.000 0.216 75 G C -0.162 174.688 174.900 -0.083 0.000 1.186 75 G CA -0.507 44.550 45.100 -0.071 0.000 1.010 75 G HN -0.550 7.679 8.290 -0.103 0.000 0.585 76 R N 2.346 122.807 120.500 -0.064 0.000 2.133 76 R HA -0.371 nan 4.340 nan 0.000 0.245 76 R C 1.644 177.904 176.300 -0.067 0.000 1.137 76 R CA 2.941 59.004 56.100 -0.062 0.000 0.947 76 R CB -0.091 30.181 30.300 -0.046 0.000 0.865 76 R HN 0.364 8.602 8.270 -0.053 0.000 0.437 77 I N -2.446 118.084 120.570 -0.065 0.000 2.252 77 I HA -0.300 nan 4.170 nan 0.000 0.245 77 I C 1.063 177.114 176.117 -0.109 0.000 1.102 77 I CA 2.240 63.504 61.300 -0.060 0.000 1.385 77 I CB 0.004 37.982 38.000 -0.037 0.000 1.064 77 I HN -0.189 7.985 8.210 -0.060 0.000 0.414 78 Q N -0.253 119.430 119.800 -0.195 0.000 2.224 78 Q HA -0.370 nan 4.340 nan 0.000 0.203 78 Q C 2.183 177.997 176.000 -0.310 0.000 0.970 78 Q CA 3.347 58.907 55.803 -0.404 0.000 0.865 78 Q CB -0.400 28.002 28.738 -0.561 0.000 0.922 78 Q HN -0.371 7.799 8.270 -0.166 0.000 0.445 79 D N 0.404 120.702 120.400 -0.170 0.000 2.144 79 D HA -0.264 nan 4.640 nan 0.000 0.200 79 D C 2.281 178.568 176.300 -0.022 0.000 0.978 79 D CA 3.523 57.466 54.000 -0.095 0.000 0.833 79 D CB -0.273 40.477 40.800 -0.084 0.000 0.961 79 D HN -0.212 8.057 8.370 -0.151 0.011 0.470 80 L N 0.056 121.269 121.223 -0.018 0.000 2.056 80 L HA -0.286 nan 4.340 nan 0.000 0.207 80 L C 1.305 178.231 176.870 0.094 0.000 1.078 80 L CA 3.036 57.911 54.840 0.059 0.000 0.749 80 L CB -0.121 41.956 42.059 0.030 0.000 0.901 80 L HN -0.576 7.541 8.230 -0.053 0.081 0.433 81 E N -0.789 119.437 120.200 0.042 0.000 2.070 81 E HA -0.509 nan 4.350 nan 0.000 0.197 81 E C 2.538 179.230 176.600 0.153 0.000 1.004 81 E CA 3.780 60.245 56.400 0.108 0.000 0.805 81 E CB -0.379 29.411 29.700 0.149 0.000 0.744 81 E HN -0.230 8.119 8.360 -0.019 0.000 0.451 82 K N -1.218 119.250 120.400 0.113 0.000 2.057 82 K HA -0.305 nan 4.320 nan 0.000 0.207 82 K C 2.374 179.064 176.600 0.149 0.000 1.049 82 K CA 3.195 59.575 56.287 0.154 0.000 0.931 82 K CB 0.021 32.582 32.500 0.102 0.000 0.714 82 K HN -0.308 7.942 8.250 -0.001 0.000 0.440 83 Y N 0.792 121.105 120.300 0.022 0.000 2.242 83 Y HA -0.363 nan 4.550 nan 0.000 0.291 83 Y C 1.903 177.819 175.900 0.026 0.000 1.137 83 Y CA 3.457 61.567 58.100 0.017 0.000 1.181 83 Y CB 0.136 38.596 38.460 0.001 0.000 0.989 83 Y HN -0.190 8.148 8.280 0.227 0.079 0.527 84 V N -0.402 119.543 119.914 0.051 0.000 2.343 84 V HA -0.548 nan 4.120 nan 0.000 0.247 84 V C 2.147 178.218 176.094 -0.037 0.000 1.051 84 V CA 4.572 66.863 62.300 -0.014 0.000 1.036 84 V CB -0.948 30.906 31.823 0.051 0.000 0.654 84 V HN 0.496 8.770 8.190 0.140 0.000 0.451 85 E N -1.053 119.155 120.200 0.013 0.000 2.072 85 E HA -0.320 nan 4.350 nan 0.000 0.190 85 E C 1.619 178.216 176.600 -0.005 0.000 0.982 85 E CA 2.769 59.182 56.400 0.021 0.000 0.803 85 E CB -0.261 29.472 29.700 0.055 0.000 0.755 85 E HN -0.518 7.874 8.360 0.052 0.000 0.453 86 D N -1.903 118.480 120.400 -0.028 0.000 2.178 86 D HA -0.194 nan 4.640 nan 0.000 0.202 86 D C 1.943 178.181 176.300 -0.104 0.000 0.974 86 D CA 3.324 57.300 54.000 -0.039 0.000 0.841 86 D CB 0.316 41.107 40.800 -0.014 0.000 0.953 86 D HN 0.070 8.434 8.370 -0.010 0.000 0.478 87 T N -2.387 112.028 114.554 -0.232 0.000 3.023 87 T HA -0.174 nan 4.350 nan 0.000 0.266 87 T C 1.949 176.578 174.700 -0.118 0.000 1.093 87 T CA 3.278 65.231 62.100 -0.244 0.000 1.129 87 T CB -0.464 68.146 68.868 -0.430 0.000 0.899 87 T HN -0.071 7.984 8.240 -0.309 0.000 0.491 88 K N 2.557 122.925 120.400 -0.054 0.000 2.057 88 K HA -0.263 nan 4.320 nan 0.000 0.206 88 K C 1.803 178.480 176.600 0.128 0.000 1.050 88 K CA 3.246 59.562 56.287 0.049 0.000 0.935 88 K CB -0.136 32.420 32.500 0.094 0.000 0.715 88 K HN -0.514 7.595 8.250 -0.071 0.099 0.439 89 I N -0.216 120.409 120.570 0.092 0.000 2.179 89 I HA -0.562 nan 4.170 nan 0.000 0.242 89 I C 2.100 178.279 176.117 0.103 0.000 1.088 89 I CA 4.122 65.493 61.300 0.119 0.000 1.357 89 I CB -0.205 37.836 38.000 0.068 0.000 1.051 89 I HN 0.283 8.521 8.210 0.046 0.000 0.409 90 D N 0.092 120.517 120.400 0.040 0.000 2.178 90 D HA -0.236 nan 4.640 nan 0.000 0.201 90 D C 2.698 179.020 176.300 0.036 0.000 0.980 90 D CA 3.575 57.595 54.000 0.035 0.000 0.842 90 D CB -0.532 40.265 40.800 -0.006 0.000 0.948 90 D HN -0.206 8.168 8.370 0.008 0.000 0.472 91 L N -0.151 121.058 121.223 -0.024 0.000 2.044 91 L HA -0.337 nan 4.340 nan 0.000 0.205 91 L C 1.872 178.666 176.870 -0.127 0.000 1.075 91 L CA 3.153 57.925 54.840 -0.113 0.000 0.747 91 L CB -0.161 41.757 42.059 -0.235 0.000 0.903 91 L HN -0.600 7.598 8.230 -0.030 0.014 0.435 92 W N -1.359 119.963 121.300 0.037 0.000 2.402 92 W HA -0.433 nan 4.660 nan 0.000 0.286 92 W C 2.105 178.646 176.519 0.038 0.000 1.221 92 W CA 4.026 61.391 57.345 0.034 0.000 1.257 92 W CB -0.127 29.338 29.460 0.007 0.000 1.120 92 W HN 0.207 8.458 8.180 0.119 0.000 0.551 93 S N -0.179 115.662 115.700 0.235 0.000 2.383 93 S HA -0.375 nan 4.470 nan 0.000 0.227 93 S C 1.494 176.163 174.600 0.116 0.000 1.026 93 S CA 4.209 62.501 58.200 0.153 0.000 0.981 93 S CB -0.497 62.771 63.200 0.114 0.000 0.818 93 S HN 0.216 8.640 8.310 0.212 0.014 0.472 94 Y N 2.998 123.304 120.300 0.011 0.000 2.114 94 Y HA -0.500 nan 4.550 nan 0.000 0.284 94 Y C 1.007 176.899 175.900 -0.015 0.000 1.143 94 Y CA 3.836 61.925 58.100 -0.019 0.000 1.135 94 Y CB 0.042 38.467 38.460 -0.059 0.000 0.980 94 Y HN -0.081 8.324 8.280 0.209 0.000 0.499 95 N N -0.843 117.869 118.700 0.019 0.000 2.061 95 N HA -0.523 nan 4.740 nan 0.000 0.193 95 N C 2.316 177.808 175.510 -0.029 0.000 1.030 95 N CA 3.043 56.064 53.050 -0.047 0.000 0.856 95 N CB -0.836 37.644 38.487 -0.013 0.000 1.023 95 N HN -0.213 8.246 8.380 0.131 0.000 0.424 96 A N -0.290 122.572 122.820 0.070 0.000 1.883 96 A HA -0.311 nan 4.320 nan 0.000 0.217 96 A C 2.118 179.684 177.584 -0.030 0.000 1.186 96 A CA 3.279 55.346 52.037 0.051 0.000 0.624 96 A CB -0.768 18.282 19.000 0.082 0.000 0.822 96 A HN 0.210 8.445 8.150 0.142 0.000 0.444 97 E N -1.047 119.106 120.200 -0.079 0.000 2.077 97 E HA -0.257 nan 4.350 nan 0.000 0.193 97 E C 2.202 178.700 176.600 -0.170 0.000 0.989 97 E CA 2.481 58.814 56.400 -0.111 0.000 0.800 97 E CB -0.059 29.572 29.700 -0.115 0.000 0.746 97 E HN -0.541 7.778 8.360 -0.067 0.000 0.452 98 L N -0.464 120.575 121.223 -0.307 0.000 2.156 98 L HA -0.167 nan 4.340 nan 0.000 0.208 98 L C 1.540 178.326 176.870 -0.140 0.000 1.095 98 L CA 2.793 57.461 54.840 -0.286 0.000 0.770 98 L CB -0.216 41.562 42.059 -0.468 0.000 0.914 98 L HN -0.062 7.917 8.230 -0.418 0.000 0.439 99 L N -0.213 120.950 121.223 -0.099 0.000 2.005 99 L HA -0.298 nan 4.340 nan 0.000 0.207 99 L C 1.463 178.321 176.870 -0.019 0.000 1.072 99 L CA 3.691 58.511 54.840 -0.035 0.000 0.744 99 L CB -0.466 41.595 42.059 0.004 0.000 0.895 99 L HN 0.008 8.066 8.230 -0.117 0.102 0.433 100 V N -4.929 114.973 119.914 -0.020 0.000 2.626 100 V HA -0.331 nan 4.120 nan 0.000 0.252 100 V C 1.478 177.567 176.094 -0.008 0.000 1.067 100 V CA 3.047 65.344 62.300 -0.005 0.000 1.081 100 V CB -1.783 30.037 31.823 -0.005 0.000 0.686 100 V HN -0.054 8.118 8.190 -0.029 0.000 0.468 101 A N 1.102 123.905 122.820 -0.028 0.000 1.858 101 A HA -0.318 nan 4.320 nan 0.000 0.216 101 A C 1.748 179.330 177.584 -0.004 0.000 1.190 101 A CA 3.250 55.273 52.037 -0.022 0.000 0.617 101 A CB -0.702 18.272 19.000 -0.043 0.000 0.827 101 A HN -0.484 7.548 8.150 -0.049 0.088 0.443 102 L N -2.019 119.199 121.223 -0.009 0.000 1.989 102 L HA -0.541 nan 4.340 nan 0.000 0.211 102 L C 2.549 179.447 176.870 0.048 0.000 1.071 102 L CA 3.259 58.105 54.840 0.009 0.000 0.749 102 L CB -0.637 41.416 42.059 -0.010 0.000 0.890 102 L HN -0.020 8.193 8.230 -0.029 0.000 0.431 103 E N -1.342 118.887 120.200 0.047 0.000 2.049 103 E HA -0.460 nan 4.350 nan 0.000 0.198 103 E C 2.844 179.506 176.600 0.102 0.000 1.007 103 E CA 3.171 59.624 56.400 0.089 0.000 0.809 103 E CB -0.646 29.091 29.700 0.063 0.000 0.749 103 E HN 0.085 8.459 8.360 0.024 0.000 0.450 104 N N -0.536 118.198 118.700 0.057 0.000 2.120 104 N HA -0.297 nan 4.740 nan 0.000 0.188 104 N C 2.388 177.927 175.510 0.049 0.000 1.024 104 N CA 2.781 55.855 53.050 0.040 0.000 0.852 104 N CB -0.526 37.971 38.487 0.016 0.000 1.003 104 N HN 0.093 8.496 8.380 0.039 0.000 0.424 105 Q N 0.313 120.148 119.800 0.058 0.000 2.096 105 Q HA -0.339 nan 4.340 nan 0.000 0.204 105 Q C 2.136 178.204 176.000 0.113 0.000 0.982 105 Q CA 3.100 58.942 55.803 0.065 0.000 0.850 105 Q CB -0.213 28.558 28.738 0.056 0.000 0.901 105 Q HN -0.105 8.188 8.270 0.050 0.007 0.422 106 H N -1.118 117.972 119.070 0.033 0.000 2.363 106 H HA -0.196 nan 4.556 nan 0.000 0.301 106 H C 2.010 177.375 175.328 0.062 0.000 1.074 106 H CA 3.734 59.812 56.048 0.051 0.000 1.354 106 H CB 0.708 30.497 29.762 0.045 0.000 1.397 106 H HN 0.097 8.417 8.280 0.202 0.081 0.516 107 T N 2.727 117.263 114.554 -0.029 0.000 2.788 107 T HA -0.311 nan 4.350 nan 0.000 0.268 107 T C 2.236 176.908 174.700 -0.046 0.000 1.044 107 T CA 5.528 67.579 62.100 -0.082 0.000 1.139 107 T CB -0.609 68.261 68.868 0.004 0.000 0.867 107 T HN 0.230 8.427 8.240 0.077 0.089 0.454 108 I N 1.138 121.703 120.570 -0.009 0.000 2.252 108 I HA -0.569 nan 4.170 nan 0.000 0.245 108 I C 1.165 177.302 176.117 0.033 0.000 1.102 108 I CA 4.554 65.856 61.300 0.003 0.000 1.385 108 I CB -0.305 37.697 38.000 0.004 0.000 1.064 108 I HN 0.213 8.429 8.210 0.009 0.000 0.414 109 D N 0.171 120.606 120.400 0.058 0.000 2.183 109 D HA -0.183 nan 4.640 nan 0.000 0.203 109 D C 2.485 178.858 176.300 0.122 0.000 0.969 109 D CA 3.353 57.449 54.000 0.160 0.000 0.842 109 D CB -0.160 40.769 40.800 0.216 0.000 0.957 109 D HN -0.623 7.780 8.370 0.054 0.000 0.484 110 L N -0.498 120.691 121.223 -0.056 0.000 1.994 110 L HA -0.343 nan 4.340 nan 0.000 0.208 110 L C 1.369 178.215 176.870 -0.040 0.000 1.071 110 L CA 3.713 58.479 54.840 -0.124 0.000 0.745 110 L CB 0.053 41.923 42.059 -0.313 0.000 0.892 110 L HN 0.386 8.533 8.230 -0.138 0.000 0.431 111 T N -3.048 111.530 114.554 0.041 0.000 2.867 111 T HA -0.389 nan 4.350 nan 0.000 0.268 111 T C 1.934 176.708 174.700 0.123 0.000 1.057 111 T CA 4.176 66.379 62.100 0.171 0.000 1.136 111 T CB -1.075 67.905 68.868 0.187 0.000 0.874 111 T HN -0.221 8.028 8.240 0.016 0.000 0.466 112 D N 2.025 122.463 120.400 0.064 0.000 2.117 112 D HA -0.274 nan 4.640 nan 0.000 0.197 112 D C 1.675 177.939 176.300 -0.059 0.000 0.987 112 D CA 3.012 57.046 54.000 0.057 0.000 0.829 112 D CB -0.225 40.672 40.800 0.161 0.000 0.961 112 D HN -0.234 8.177 8.370 0.067 0.000 0.460 113 S N -0.149 115.400 115.700 -0.252 0.000 2.351 113 S HA -0.357 nan 4.470 nan 0.000 0.220 113 S C 2.249 176.607 174.600 -0.403 0.000 1.035 113 S CA 3.738 61.506 58.200 -0.720 0.000 1.031 113 S CB -0.012 62.703 63.200 -0.809 0.000 0.928 113 S HN 0.001 8.137 8.310 -0.114 0.106 0.433 114 E N 0.891 120.919 120.200 -0.287 0.000 2.118 114 E HA -0.389 nan 4.350 nan 0.000 0.195 114 E C 2.347 178.634 176.600 -0.522 0.000 0.992 114 E CA 2.540 58.716 56.400 -0.374 0.000 0.804 114 E CB -0.581 28.881 29.700 -0.395 0.000 0.741 114 E HN -0.204 8.033 8.360 -0.205 0.000 0.458 115 M N -0.160 119.202 119.600 -0.396 0.000 2.080 115 M HA -0.369 nan 4.480 nan 0.000 0.260 115 M C 1.794 178.022 176.300 -0.119 0.000 1.068 115 M CA 2.894 58.030 55.300 -0.272 0.000 1.109 115 M CB -0.115 32.464 32.600 -0.035 0.000 1.342 115 M HN -0.094 8.072 8.290 -0.203 0.003 0.405 116 N N -1.330 117.328 118.700 -0.069 0.000 2.244 116 N HA -0.316 nan 4.740 nan 0.000 0.183 116 N C 1.922 177.490 175.510 0.097 0.000 1.016 116 N CA 3.428 56.544 53.050 0.110 0.000 0.866 116 N CB 0.115 38.670 38.487 0.113 0.000 0.980 116 N HN -0.139 8.089 8.380 -0.131 0.074 0.430 117 K N 0.382 120.741 120.400 -0.069 0.000 2.057 117 K HA -0.372 nan 4.320 nan 0.000 0.207 117 K C 2.349 178.936 176.600 -0.022 0.000 1.049 117 K CA 3.461 59.713 56.287 -0.058 0.000 0.931 117 K CB -0.151 32.268 32.500 -0.135 0.000 0.714 117 K HN 0.134 8.068 8.250 -0.171 0.212 0.440 118 L N -0.380 120.799 121.223 -0.073 0.000 2.083 118 L HA -0.310 nan 4.340 nan 0.000 0.209 118 L C 1.174 178.082 176.870 0.064 0.000 1.083 118 L CA 2.916 57.728 54.840 -0.047 0.000 0.752 118 L CB -0.401 41.567 42.059 -0.151 0.000 0.899 118 L HN -0.207 7.922 8.230 -0.168 0.000 0.433 119 F N 0.236 120.213 119.950 0.045 0.000 2.102 119 F HA -0.455 nan 4.527 nan 0.000 0.298 119 F C 1.400 177.327 175.800 0.210 0.000 1.105 119 F CA 4.008 62.117 58.000 0.182 0.000 1.239 119 F CB 0.129 39.289 39.000 0.266 0.000 0.991 119 F HN -0.310 8.046 8.300 0.249 0.094 0.474 120 E N -1.200 119.115 120.200 0.191 0.000 2.077 120 E HA -0.446 nan 4.350 nan 0.000 0.193 120 E C 2.344 178.932 176.600 -0.020 0.000 0.989 120 E CA 3.365 59.820 56.400 0.091 0.000 0.800 120 E CB -0.680 29.095 29.700 0.125 0.000 0.746 120 E HN 0.076 8.623 8.360 0.312 0.000 0.452 121 K N 0.019 120.409 120.400 -0.016 0.000 2.026 121 K HA -0.311 nan 4.320 nan 0.000 0.208 121 K C 2.480 179.028 176.600 -0.087 0.000 1.048 121 K CA 3.507 59.773 56.287 -0.034 0.000 0.929 121 K CB -0.090 32.404 32.500 -0.010 0.000 0.713 121 K HN 0.032 8.290 8.250 0.013 0.000 0.439 122 T N 1.833 116.317 114.554 -0.117 0.000 2.746 122 T HA -0.274 nan 4.350 nan 0.000 0.267 122 T C 1.894 176.288 174.700 -0.509 0.000 1.039 122 T CA 4.396 66.352 62.100 -0.240 0.000 1.142 122 T CB -0.749 68.050 68.868 -0.115 0.000 0.866 122 T HN -0.279 7.921 8.240 -0.068 0.000 0.444 123 R N 1.489 121.710 120.500 -0.465 0.000 2.082 123 R HA -0.448 nan 4.340 nan 0.000 0.234 123 R C 1.966 178.117 176.300 -0.249 0.000 1.136 123 R CA 3.507 59.370 56.100 -0.395 0.000 0.935 123 R CB -0.080 30.169 30.300 -0.084 0.000 0.842 123 R HN -0.217 7.781 8.270 -0.344 0.065 0.430 124 R N -2.671 117.743 120.500 -0.142 0.000 2.119 124 R HA -0.381 nan 4.340 nan 0.000 0.246 124 R C 3.054 179.291 176.300 -0.105 0.000 1.146 124 R CA 3.081 59.126 56.100 -0.093 0.000 0.962 124 R CB -0.365 29.902 30.300 -0.055 0.000 0.863 124 R HN -0.010 8.187 8.270 -0.123 0.000 0.442 125 Q N 0.055 119.780 119.800 -0.125 0.000 2.079 125 Q HA -0.262 nan 4.340 nan 0.000 0.200 125 Q C 1.312 177.283 176.000 -0.048 0.000 0.974 125 Q CA 2.789 58.552 55.803 -0.068 0.000 0.840 125 Q CB -0.141 28.539 28.738 -0.097 0.000 0.898 125 Q HN -0.651 7.510 8.270 -0.157 0.014 0.430 126 L N -4.857 116.227 121.223 -0.232 0.000 2.465 126 L HA -0.155 nan 4.340 nan 0.000 0.224 126 L C 0.425 177.311 176.870 0.027 0.000 1.145 126 L CA 0.435 55.160 54.840 -0.192 0.000 0.834 126 L CB -0.131 41.661 42.059 -0.446 0.000 0.944 126 L HN -0.497 7.527 8.230 -0.343 0.000 0.451 127 R N -2.856 117.620 120.500 -0.041 0.000 3.657 127 R HA -0.528 nan 4.340 nan 0.000 0.533 127 R C 1.331 177.657 176.300 0.043 0.000 0.241 127 R CA 2.270 58.343 56.100 -0.046 0.000 1.659 127 R CB -1.466 28.703 30.300 -0.217 0.000 0.920 127 R HN -0.761 7.402 8.270 -0.093 0.050 0.599 128 E N 0.499 120.759 120.200 0.101 0.000 2.512 128 E HA -0.003 nan 4.350 nan 0.000 0.195 128 E C 1.076 177.741 176.600 0.107 0.000 1.083 128 E CA 0.864 57.328 56.400 0.107 0.000 0.873 128 E CB -0.837 28.945 29.700 0.136 0.000 0.897 128 E HN 0.456 8.887 8.360 0.118 0.000 0.514 129 N N -1.344 117.462 118.700 0.176 0.000 2.280 129 N HA 0.065 nan 4.740 nan 0.000 0.192 129 N C -1.694 173.960 175.510 0.240 0.000 1.109 129 N CA -0.037 53.161 53.050 0.246 0.000 0.855 129 N CB 0.858 39.595 38.487 0.417 0.000 0.974 129 N HN -0.068 8.323 8.380 0.176 0.095 0.482 130 A N -2.249 120.679 122.820 0.180 0.000 2.556 130 A HA 0.601 nan 4.320 nan 0.000 0.294 130 A C -2.110 175.649 177.584 0.292 0.000 1.091 130 A CA -0.877 51.300 52.037 0.233 0.000 0.704 130 A CB 2.812 21.838 19.000 0.044 0.000 1.300 130 A HN -0.892 7.281 8.150 0.128 0.054 0.406 131 E N -0.665 119.767 120.200 0.387 0.000 2.288 131 E HA 0.258 nan 4.350 nan 0.000 0.268 131 E C -1.334 175.441 176.600 0.293 0.000 0.885 131 E CA -1.565 55.032 56.400 0.328 0.000 0.767 131 E CB 3.928 33.844 29.700 0.360 0.000 1.220 131 E HN 0.276 8.857 8.360 0.368 0.000 0.427 132 E N 5.004 125.330 120.200 0.210 0.000 2.223 132 E HA 0.007 nan 4.350 nan 0.000 0.282 132 E C -0.097 176.509 176.600 0.009 0.000 1.046 132 E CA 0.079 56.503 56.400 0.040 0.000 0.857 132 E CB 0.278 30.006 29.700 0.046 0.000 1.055 132 E HN 0.538 9.018 8.360 0.200 0.000 0.409 133 M N 6.510 126.088 119.600 -0.037 0.000 2.618 133 M HA -0.058 nan 4.480 nan 0.000 0.240 133 M C 0.499 176.777 176.300 -0.037 0.000 1.123 133 M CA 0.933 56.225 55.300 -0.014 0.000 1.060 133 M CB 0.466 33.062 32.600 -0.006 0.000 1.535 133 M HN 0.857 9.092 8.290 -0.093 0.000 0.507 134 G N -1.902 106.843 108.800 -0.091 0.000 2.176 134 G HA2 -0.401 nan 3.960 nan 0.000 0.253 134 G HA3 -0.401 nan 3.960 nan 0.000 0.253 134 G C -0.474 174.379 174.900 -0.079 0.000 0.979 134 G CA 0.421 45.447 45.100 -0.124 0.000 0.641 134 G HN 0.394 8.638 8.290 -0.122 -0.028 0.530 135 N N -0.475 118.207 118.700 -0.030 0.000 2.416 135 N HA 0.073 nan 4.740 nan 0.000 0.267 135 N C 0.673 176.232 175.510 0.081 0.000 1.294 135 N CA -2.307 50.771 53.050 0.046 0.000 0.891 135 N CB -0.379 38.130 38.487 0.036 0.000 1.238 135 N HN -0.416 7.870 8.380 -0.041 0.069 0.508 136 G N -0.957 107.872 108.800 0.048 0.000 2.179 136 G HA2 -0.397 nan 3.960 nan 0.000 0.260 136 G HA3 -0.397 nan 3.960 nan 0.000 0.260 136 G C -0.580 174.410 174.900 0.150 0.000 0.977 136 G CA 0.881 46.054 45.100 0.121 0.000 0.641 136 G HN -0.279 7.888 8.290 -0.102 0.062 0.533 137 C N 1.294 120.608 119.300 0.023 0.000 2.351 137 C HA 0.340 nan 4.460 nan 0.000 0.326 137 C C -1.035 173.877 174.990 -0.131 0.000 1.272 137 C CA -0.664 58.371 59.018 0.029 0.000 1.650 137 C CB 0.569 28.354 27.740 0.075 0.000 2.257 137 C HN -0.543 7.854 8.230 -0.002 -0.168 0.505 138 F N 2.104 122.132 119.950 0.130 0.000 2.385 138 F HA 0.285 nan 4.527 nan 0.000 0.336 138 F C -0.889 174.898 175.800 -0.021 0.000 1.100 138 F CA -0.550 57.480 58.000 0.050 0.000 1.116 138 F CB 1.475 40.468 39.000 -0.012 0.000 1.166 138 F HN 0.389 8.869 8.300 0.300 0.000 0.511 139 K N 4.145 124.605 120.400 0.101 0.000 2.268 139 K HA 0.258 nan 4.320 nan 0.000 0.276 139 K C -1.308 175.163 176.600 -0.214 0.000 1.080 139 K CA -1.312 54.897 56.287 -0.131 0.000 0.910 139 K CB 0.278 32.635 32.500 -0.238 0.000 1.163 139 K HN 0.805 9.149 8.250 0.157 0.000 0.465 140 I N 7.283 127.716 120.570 -0.229 0.000 2.396 140 I HA -0.009 nan 4.170 nan 0.000 0.289 140 I C 0.415 176.329 176.117 -0.339 0.000 1.056 140 I CA 0.131 61.278 61.300 -0.255 0.000 1.365 140 I CB 0.367 38.150 38.000 -0.361 0.000 1.407 140 I HN 0.485 8.574 8.210 -0.201 0.000 0.509 141 Y N 9.702 129.929 120.300 -0.121 0.000 2.881 141 Y HA -0.085 nan 4.550 nan 0.000 0.369 141 Y C -2.081 173.833 175.900 0.024 0.000 1.066 141 Y CA -0.574 57.493 58.100 -0.054 0.000 1.616 141 Y CB -1.586 36.853 38.460 -0.035 0.000 1.436 141 Y HN 0.541 8.950 8.280 0.214 0.000 0.505 142 H N -6.850 112.261 119.070 0.069 0.000 3.014 142 H HA 0.232 nan 4.556 nan 0.000 0.337 142 H C -1.959 173.375 175.328 0.010 0.000 1.320 142 H CA -2.202 53.886 56.048 0.066 0.000 1.128 142 H CB 2.164 31.985 29.762 0.097 0.000 1.862 142 H HN -0.758 7.257 8.280 -0.318 0.074 0.536 143 K N 0.698 121.239 120.400 0.235 0.000 2.402 143 K HA -0.068 nan 4.320 nan 0.000 0.285 143 K C -0.992 175.708 176.600 0.167 0.000 1.054 143 K CA 0.100 56.467 56.287 0.133 0.000 1.001 143 K CB 0.034 32.616 32.500 0.137 0.000 0.946 143 K HN 0.107 8.881 8.250 0.296 -0.347 0.473 144 c N 7.171 125.766 118.600 -0.008 0.000 2.386 144 c HA 0.299 nan 4.570 nan 0.000 0.318 144 c C -1.387 172.688 174.090 -0.026 0.000 1.128 144 c CA -2.062 54.251 56.329 -0.028 0.000 1.438 144 c CB 1.335 43.714 42.510 -0.218 0.000 1.987 144 c HN 0.441 8.634 8.230 -0.063 0.000 0.426 145 D N 7.108 127.520 120.400 0.020 0.000 2.447 145 D HA -0.009 nan 4.640 nan 0.000 0.265 145 D C 0.663 176.935 176.300 -0.047 0.000 1.250 145 D CA -0.945 53.054 54.000 -0.001 0.000 1.046 145 D CB 1.157 41.972 40.800 0.026 0.000 1.095 145 D HN 0.090 8.501 8.370 0.068 0.000 0.555 146 N N -0.727 117.940 118.700 -0.054 0.000 2.289 146 N HA -0.344 nan 4.740 nan 0.000 0.184 146 N C 1.983 177.443 175.510 -0.083 0.000 1.016 146 N CA 3.090 56.077 53.050 -0.105 0.000 0.872 146 N CB -0.130 38.322 38.487 -0.058 0.000 0.973 146 N HN 0.046 8.835 8.380 -0.025 -0.423 0.433 147 A N 0.017 122.821 122.820 -0.028 0.000 1.929 147 A HA -0.104 nan 4.320 nan 0.000 0.216 147 A C 1.846 179.438 177.584 0.014 0.000 1.176 147 A CA 2.891 54.924 52.037 -0.006 0.000 0.628 147 A CB -0.834 18.177 19.000 0.018 0.000 0.816 147 A HN -0.209 8.114 8.150 -0.010 -0.178 0.444 148 c N -0.530 118.094 118.600 0.040 0.000 2.436 148 c HA -0.302 nan 4.570 nan 0.000 0.277 148 c C 2.259 176.352 174.090 0.006 0.000 1.241 148 c CA 3.539 59.924 56.329 0.094 0.000 1.721 148 c CB -1.360 41.208 42.510 0.096 0.000 2.043 148 c HN -0.464 8.053 8.230 0.038 -0.264 0.472 149 I N 0.969 121.469 120.570 -0.116 0.000 2.194 149 I HA -0.505 nan 4.170 nan 0.000 0.246 149 I C 2.052 178.039 176.117 -0.216 0.000 1.093 149 I CA 2.955 64.117 61.300 -0.230 0.000 1.355 149 I CB -1.665 36.084 38.000 -0.419 0.000 1.046 149 I HN 0.334 8.471 8.210 -0.121 0.000 0.413 150 E N -0.246 119.862 120.200 -0.153 0.000 2.150 150 E HA -0.300 nan 4.350 nan 0.000 0.193 150 E C 2.304 178.852 176.600 -0.086 0.000 0.985 150 E CA 2.690 59.015 56.400 -0.124 0.000 0.814 150 E CB -0.675 28.980 29.700 -0.074 0.000 0.752 150 E HN 0.167 8.373 8.360 -0.128 0.077 0.466 151 S N 0.036 115.725 115.700 -0.019 0.000 2.402 151 S HA -0.220 nan 4.470 nan 0.000 0.229 151 S C 2.276 176.894 174.600 0.030 0.000 1.021 151 S CA 3.754 61.977 58.200 0.038 0.000 0.974 151 S CB -0.546 62.727 63.200 0.121 0.000 0.800 151 S HN -0.027 8.198 8.310 -0.000 0.084 0.484 152 I N 2.707 123.246 120.570 -0.052 0.000 2.252 152 I HA -0.404 nan 4.170 nan 0.000 0.245 152 I C 2.247 178.217 176.117 -0.245 0.000 1.102 152 I CA 3.507 64.697 61.300 -0.184 0.000 1.385 152 I CB -0.333 37.449 38.000 -0.363 0.000 1.064 152 I HN -0.393 7.698 8.210 -0.059 0.084 0.414 153 R N -1.254 119.016 120.500 -0.384 0.000 2.066 153 R HA -0.309 nan 4.340 nan 0.000 0.232 153 R C 1.512 177.718 176.300 -0.156 0.000 1.131 153 R CA 3.261 59.067 56.100 -0.490 0.000 0.955 153 R CB 0.115 30.073 30.300 -0.569 0.000 0.851 153 R HN -0.211 7.846 8.270 -0.356 0.000 0.432 154 N N -4.034 114.612 118.700 -0.091 0.000 2.449 154 N HA -0.081 nan 4.740 nan 0.000 0.191 154 N C 0.537 176.048 175.510 0.002 0.000 1.161 154 N CA -0.254 52.782 53.050 -0.022 0.000 0.863 154 N CB -0.156 38.324 38.487 -0.013 0.000 0.980 154 N HN -0.136 8.179 8.380 -0.108 0.000 0.458 155 G N -2.437 106.363 108.800 -0.000 0.000 2.147 155 G HA2 -0.339 nan 3.960 nan 0.000 0.244 155 G HA3 -0.339 nan 3.960 nan 0.000 0.244 155 G C 0.075 175.005 174.900 0.050 0.000 1.005 155 G CA 0.466 45.582 45.100 0.026 0.000 0.713 155 G HN -0.207 7.883 8.290 -0.031 0.181 0.515 156 T N -5.343 109.248 114.554 0.063 0.000 3.085 156 T HA 0.068 nan 4.350 nan 0.000 0.264 156 T C -0.014 174.754 174.700 0.114 0.000 1.019 156 T CA -1.629 60.511 62.100 0.067 0.000 0.910 156 T CB 0.658 69.548 68.868 0.037 0.000 1.059 156 T HN -0.097 8.327 8.240 0.055 -0.152 0.542 157 Y N 4.399 124.709 120.300 0.016 0.000 2.721 157 Y HA -0.240 nan 4.550 nan 0.000 0.329 157 Y C -1.361 174.595 175.900 0.093 0.000 1.211 157 Y CA 0.544 58.678 58.100 0.057 0.000 1.512 157 Y CB 0.604 39.079 38.460 0.026 0.000 1.249 157 Y HN -0.754 7.607 8.280 0.231 0.057 0.549 158 D N 7.653 127.878 120.400 -0.292 0.000 2.412 158 D HA 0.080 nan 4.640 nan 0.000 0.224 158 D C 0.076 176.104 176.300 -0.453 0.000 1.093 158 D CA -1.934 51.918 54.000 -0.246 0.000 0.850 158 D CB 0.839 41.507 40.800 -0.219 0.000 1.046 158 D HN 0.088 8.279 8.370 -0.299 0.000 0.507 159 H N 3.563 122.489 119.070 -0.240 0.000 2.421 159 H HA -0.230 nan 4.556 nan 0.000 0.298 159 H C 1.771 177.059 175.328 -0.067 0.000 1.087 159 H CA 2.410 58.418 56.048 -0.067 0.000 1.330 159 H CB 0.073 29.938 29.762 0.172 0.000 1.388 159 H HN 0.406 8.826 8.280 0.234 0.000 0.526 160 D N -0.124 119.684 120.400 -0.988 0.000 2.144 160 D HA -0.249 nan 4.640 nan 0.000 0.199 160 D C 2.693 178.726 176.300 -0.445 0.000 0.984 160 D CA 3.585 57.152 54.000 -0.721 0.000 0.834 160 D CB -0.070 40.431 40.800 -0.499 0.000 0.955 160 D HN -0.218 7.904 8.370 -0.808 -0.237 0.465 161 V N -1.135 118.476 119.914 -0.505 0.000 2.453 161 V HA -0.272 nan 4.120 nan 0.000 0.252 161 V C 1.168 176.821 176.094 -0.735 0.000 1.068 161 V CA 2.797 64.703 62.300 -0.656 0.000 1.070 161 V CB -0.335 30.919 31.823 -0.947 0.000 0.664 161 V HN -0.451 7.442 8.190 -0.494 0.000 0.461 162 Y N -7.263 112.813 120.300 -0.375 0.000 2.481 162 Y HA 0.275 nan 4.550 nan 0.000 0.247 162 Y C 0.544 176.335 175.900 -0.182 0.000 1.151 162 Y CA -1.192 56.688 58.100 -0.367 0.000 1.238 162 Y CB 0.226 38.194 38.460 -0.821 0.000 1.179 162 Y HN -0.504 7.443 8.280 -0.322 0.140 0.524 163 R N 2.028 122.516 120.500 -0.020 0.000 2.103 163 R HA -0.476 nan 4.340 nan 0.000 0.242 163 R C 1.247 177.580 176.300 0.054 0.000 1.142 163 R CA 4.489 60.618 56.100 0.049 0.000 0.960 163 R CB -0.447 29.855 30.300 0.003 0.000 0.858 163 R HN -0.445 7.619 8.270 -0.140 0.122 0.439 164 D N -2.309 118.099 120.400 0.014 0.000 2.178 164 D HA -0.239 nan 4.640 nan 0.000 0.202 164 D C 2.167 178.498 176.300 0.052 0.000 0.974 164 D CA 3.866 57.884 54.000 0.030 0.000 0.841 164 D CB -0.479 40.324 40.800 0.006 0.000 0.953 164 D HN 0.232 8.585 8.370 -0.028 0.000 0.478 165 E N 0.958 121.194 120.200 0.060 0.000 2.031 165 E HA -0.308 nan 4.350 nan 0.000 0.193 165 E C 1.764 178.445 176.600 0.134 0.000 0.994 165 E CA 2.726 59.186 56.400 0.100 0.000 0.800 165 E CB -0.055 29.725 29.700 0.132 0.000 0.752 165 E HN -0.699 7.670 8.360 0.038 0.014 0.447 166 A N -0.110 122.813 122.820 0.172 0.000 1.851 166 A HA -0.277 nan 4.320 nan 0.000 0.216 166 A C 2.312 179.920 177.584 0.039 0.000 1.195 166 A CA 3.237 55.385 52.037 0.185 0.000 0.622 166 A CB -0.686 18.461 19.000 0.246 0.000 0.831 166 A HN 0.164 8.417 8.150 0.171 0.000 0.444 167 L N -2.706 118.533 121.223 0.027 0.000 2.083 167 L HA -0.521 nan 4.340 nan 0.000 0.209 167 L C 2.240 179.118 176.870 0.014 0.000 1.083 167 L CA 3.056 57.890 54.840 -0.010 0.000 0.752 167 L CB -0.760 41.364 42.059 0.108 0.000 0.899 167 L HN 0.395 8.667 8.230 0.071 0.000 0.433 168 N N -0.799 117.930 118.700 0.049 0.000 2.058 168 N HA -0.379 nan 4.740 nan 0.000 0.191 168 N C 2.026 177.559 175.510 0.039 0.000 1.037 168 N CA 3.640 56.725 53.050 0.059 0.000 0.848 168 N CB -0.096 38.428 38.487 0.061 0.000 1.021 168 N HN -0.260 8.156 8.380 0.060 0.000 0.422 169 N N -0.883 117.841 118.700 0.040 0.000 2.104 169 N HA -0.265 nan 4.740 nan 0.000 0.190 169 N C 1.874 177.361 175.510 -0.039 0.000 1.024 169 N CA 2.839 55.928 53.050 0.065 0.000 0.853 169 N CB 0.215 38.801 38.487 0.165 0.000 1.008 169 N HN -0.439 7.976 8.380 0.059 0.000 0.424 170 R N -1.004 119.318 120.500 -0.296 0.000 2.075 170 R HA -0.152 nan 4.340 nan 0.000 0.226 170 R C 1.266 177.217 176.300 -0.582 0.000 1.114 170 R CA 2.537 58.150 56.100 -0.812 0.000 0.972 170 R CB 0.558 30.134 30.300 -1.206 0.000 0.869 170 R HN -0.145 7.879 8.270 -0.230 0.108 0.437 171 F N -4.340 115.533 119.950 -0.127 0.000 2.403 171 F HA 0.129 nan 4.527 nan 0.000 0.263 171 F C 1.405 177.185 175.800 -0.032 0.000 1.020 171 F CA 1.030 58.986 58.000 -0.073 0.000 1.091 171 F CB 0.480 39.449 39.000 -0.052 0.000 1.141 171 F HN -0.385 7.801 8.300 -0.190 0.000 0.633 172 Q N -1.806 118.119 119.800 0.207 0.000 2.062 172 Q HA -0.481 nan 4.340 nan 0.000 0.216 172 Q C 2.238 178.290 176.000 0.087 0.000 1.052 172 Q CA 2.775 58.649 55.803 0.118 0.000 0.910 172 Q CB 0.197 28.987 28.738 0.088 0.000 1.043 172 Q HN -0.346 8.064 8.270 0.233 0.000 0.425 173 I N -3.516 117.098 120.570 0.073 0.000 4.792 173 I HA -0.457 nan 4.170 nan 0.000 0.050 173 I C 0.783 176.932 176.117 0.053 0.000 0.633 173 I CA 2.641 63.978 61.300 0.062 0.000 0.487 173 I CB -0.807 37.233 38.000 0.067 0.000 0.488 173 I HN -0.263 7.990 8.210 0.071 0.000 0.159 174 K N -1.642 118.790 120.400 0.052 0.000 2.769 174 K HA 0.208 nan 4.320 nan 0.000 0.155 174 K C -0.267 176.355 176.600 0.037 0.000 1.162 174 K CA -0.083 56.228 56.287 0.040 0.000 1.149 174 K CB 1.254 33.776 32.500 0.036 0.000 0.871 174 K HN 0.216 8.502 8.250 0.060 0.000 0.440 175 G N 0.000 108.826 108.800 0.043 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 45.120 45.100 0.034 0.000 0.502 175 G HN 0.000 8.322 8.290 0.053 0.000 0.925