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 1hge_1_D 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.884 174.900 -0.026 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 L N 0.073 121.259 121.223 -0.062 0.000 2.191 2 L HA -0.164 nan 4.340 nan 0.000 0.212 2 L C 1.327 177.881 176.870 -0.528 0.000 1.103 2 L CA 2.430 57.075 54.840 -0.326 0.000 0.769 2 L CB 0.466 42.210 42.059 -0.525 0.000 0.908 2 L HN 0.083 8.655 8.230 0.029 -0.325 0.438 3 F N -4.467 115.479 119.950 -0.006 0.000 2.714 3 F HA 0.064 nan 4.527 nan 0.000 0.294 3 F C 0.968 176.775 175.800 0.011 0.000 1.120 3 F CA -0.338 57.668 58.000 0.011 0.000 1.398 3 F CB 0.694 39.700 39.000 0.010 0.000 1.120 3 F HN -0.429 8.249 8.300 0.244 -0.231 0.589 4 G N -1.550 107.293 108.800 0.071 0.000 2.198 4 G HA2 -0.428 nan 3.960 nan 0.000 0.260 4 G HA3 -0.428 nan 3.960 nan 0.000 0.260 4 G C -0.698 174.132 174.900 -0.116 0.000 1.025 4 G CA 0.373 45.478 45.100 0.009 0.000 0.769 4 G HN -0.063 8.621 8.290 0.072 -0.351 0.507 5 A N 1.050 123.697 122.820 -0.290 0.000 1.896 5 A HA 0.276 nan 4.320 nan 0.000 0.213 5 A C -0.189 177.008 177.584 -0.646 0.000 1.306 5 A CA 0.917 52.381 52.037 -0.955 0.000 0.626 5 A CB 1.008 19.613 19.000 -0.658 0.000 0.994 5 A HN -0.037 8.318 8.150 -0.097 -0.263 0.475 6 I N -0.703 119.663 120.570 -0.341 0.000 2.618 6 I HA -0.393 nan 4.170 nan 0.000 0.284 6 I C -0.127 175.872 176.117 -0.197 0.000 1.146 6 I CA 1.595 62.748 61.300 -0.246 0.000 1.425 6 I CB -0.028 37.885 38.000 -0.144 0.000 1.383 6 I HN -0.575 7.761 8.210 -0.236 -0.268 0.562 7 A N 4.294 127.002 122.820 -0.187 0.000 2.799 7 A HA -0.330 nan 4.320 nan 0.000 0.287 7 A C -1.142 176.368 177.584 -0.124 0.000 1.484 7 A CA 0.957 52.914 52.037 -0.135 0.000 0.813 7 A CB -1.300 17.639 19.000 -0.102 0.000 1.009 7 A HN 0.593 8.617 8.150 -0.210 0.000 0.545 8 G N -2.259 106.436 108.800 -0.174 0.000 3.420 8 G HA2 0.210 nan 3.960 nan 0.000 0.183 8 G HA3 0.210 nan 3.960 nan 0.000 0.183 8 G C -0.398 174.436 174.900 -0.108 0.000 1.315 8 G CA -0.221 44.801 45.100 -0.130 0.000 0.958 8 G HN -0.371 7.762 8.290 -0.241 0.011 0.745 9 F N -0.211 119.670 119.950 -0.114 0.000 2.451 9 F HA 0.046 nan 4.527 nan 0.000 0.299 9 F C -0.003 175.709 175.800 -0.147 0.000 1.101 9 F CA 0.712 58.628 58.000 -0.140 0.000 1.436 9 F CB 0.540 39.419 39.000 -0.202 0.000 1.074 9 F HN -0.039 8.028 8.300 -0.222 0.099 0.553 10 I N 1.112 121.459 120.570 -0.371 0.000 2.291 10 I HA -0.064 nan 4.170 nan 0.000 0.290 10 I C 0.462 176.470 176.117 -0.182 0.000 1.050 10 I CA -0.338 60.807 61.300 -0.257 0.000 1.245 10 I CB -0.010 37.722 38.000 -0.446 0.000 1.405 10 I HN -0.351 7.435 8.210 -0.633 0.044 0.478 11 E N 8.003 128.154 120.200 -0.081 0.000 2.130 11 E HA -0.336 nan 4.350 nan 0.000 0.196 11 E C -0.745 175.810 176.600 -0.076 0.000 0.998 11 E CA 2.402 58.767 56.400 -0.058 0.000 0.806 11 E CB 0.165 29.858 29.700 -0.011 0.000 0.738 11 E HN 0.768 9.106 8.360 -0.036 0.000 0.459 12 N N -4.436 114.207 118.700 -0.095 0.000 3.185 12 N HA -0.023 nan 4.740 nan 0.000 0.238 12 N C -1.276 174.129 175.510 -0.174 0.000 1.451 12 N CA -0.538 52.450 53.050 -0.102 0.000 0.888 12 N CB 1.027 39.493 38.487 -0.035 0.000 1.413 12 N HN -0.510 7.811 8.380 -0.099 0.000 0.511 13 G N -2.079 106.616 108.800 -0.176 0.000 2.580 13 G HA2 0.117 nan 3.960 nan 0.000 0.278 13 G HA3 0.117 nan 3.960 nan 0.000 0.278 13 G C -0.808 174.063 174.900 -0.047 0.000 1.212 13 G CA -0.859 44.088 45.100 -0.254 0.000 0.939 13 G HN -0.026 8.184 8.290 -0.134 0.000 0.513 14 W N -0.733 120.530 121.300 -0.063 0.000 2.296 14 W HA 0.253 nan 4.660 nan 0.000 0.316 14 W C 0.826 177.313 176.519 -0.053 0.000 1.022 14 W CA -2.963 54.355 57.345 -0.045 0.000 1.324 14 W CB -0.970 28.474 29.460 -0.028 0.000 1.227 14 W HN 0.085 8.188 8.180 -0.128 0.000 0.409 15 E N 4.936 125.223 120.200 0.146 0.000 2.265 15 E HA -0.251 nan 4.350 nan 0.000 0.196 15 E C 1.195 177.832 176.600 0.062 0.000 0.996 15 E CA 2.072 58.509 56.400 0.061 0.000 0.832 15 E CB -0.252 29.465 29.700 0.028 0.000 0.756 15 E HN 0.576 9.021 8.360 0.143 0.000 0.491 16 G N -1.687 107.163 108.800 0.082 0.000 2.650 16 G HA2 -0.097 nan 3.960 nan 0.000 0.214 16 G HA3 -0.097 nan 3.960 nan 0.000 0.214 16 G C -1.170 173.771 174.900 0.070 0.000 1.136 16 G CA -0.546 44.580 45.100 0.043 0.000 0.789 16 G HN -0.051 8.267 8.290 0.109 0.037 0.536 17 M N 1.750 121.436 119.600 0.144 0.000 2.135 17 M HA -0.012 nan 4.480 nan 0.000 0.345 17 M C -0.682 175.681 176.300 0.106 0.000 1.340 17 M CA 0.336 55.732 55.300 0.161 0.000 1.162 17 M CB 0.292 33.068 32.600 0.293 0.000 1.570 17 M HN -0.549 7.789 8.290 0.174 0.056 0.454 18 I N 1.836 122.457 120.570 0.085 0.000 4.139 18 I HA 0.176 nan 4.170 nan 0.000 0.335 18 I C 0.089 176.256 176.117 0.084 0.000 1.327 18 I CA 0.537 61.879 61.300 0.069 0.000 1.112 18 I CB 0.245 38.273 38.000 0.047 0.000 1.058 18 I HN 0.361 8.621 8.210 0.083 0.000 0.396 19 D N -0.379 120.081 120.400 0.099 0.000 2.369 19 D HA 0.113 nan 4.640 nan 0.000 0.211 19 D C 0.284 176.656 176.300 0.120 0.000 1.077 19 D CA -0.226 53.833 54.000 0.098 0.000 0.842 19 D CB 0.386 41.240 40.800 0.089 0.000 0.947 19 D HN -0.010 8.375 8.370 0.107 0.050 0.509 20 G N -3.011 105.884 108.800 0.158 0.000 2.356 20 G HA2 -0.076 nan 3.960 nan 0.000 0.294 20 G HA3 -0.076 nan 3.960 nan 0.000 0.294 20 G C -2.248 172.812 174.900 0.267 0.000 1.423 20 G CA -0.273 44.939 45.100 0.187 0.000 0.806 20 G HN -0.477 7.860 8.290 0.157 0.047 0.527 21 W N -0.372 120.858 121.300 -0.117 0.000 2.576 21 W HA 0.102 nan 4.660 nan 0.000 0.275 21 W C -0.211 175.978 176.519 -0.550 0.000 1.241 21 W CA -0.672 56.455 57.345 -0.363 0.000 1.328 21 W CB 1.192 30.325 29.460 -0.546 0.000 1.092 21 W HN -0.027 8.290 8.180 0.228 0.000 0.586 22 Y N -6.157 114.234 120.300 0.152 0.000 2.570 22 Y HA 0.255 nan 4.550 nan 0.000 0.345 22 Y C -1.321 174.564 175.900 -0.025 0.000 1.014 22 Y CA -1.056 57.039 58.100 -0.009 0.000 1.063 22 Y CB 3.008 41.444 38.460 -0.040 0.000 1.272 22 Y HN -0.766 7.643 8.280 0.215 0.000 0.477 23 G N -1.543 107.273 108.800 0.026 0.000 2.340 23 G HA2 0.380 nan 3.960 nan 0.000 0.299 23 G HA3 0.380 nan 3.960 nan 0.000 0.299 23 G C -2.262 172.620 174.900 -0.030 0.000 1.291 23 G CA 0.580 45.696 45.100 0.026 0.000 0.841 23 G HN -0.042 8.213 8.290 -0.058 0.000 0.500 24 F N -0.827 119.357 119.950 0.391 0.000 2.532 24 F HA 0.324 nan 4.527 nan 0.000 0.321 24 F C -1.129 174.837 175.800 0.278 0.000 1.089 24 F CA -1.281 56.939 58.000 0.367 0.000 0.926 24 F CB 3.748 42.891 39.000 0.238 0.000 1.168 24 F HN 0.551 9.165 8.300 0.523 0.000 0.459 25 R N 2.074 122.813 120.500 0.399 0.000 2.534 25 R HA 0.695 nan 4.340 nan 0.000 0.301 25 R C -1.432 174.968 176.300 0.166 0.000 0.961 25 R CA -1.211 54.931 56.100 0.071 0.000 0.871 25 R CB 3.074 33.193 30.300 -0.301 0.000 1.170 25 R HN 0.339 8.933 8.270 0.539 0.000 0.446 26 H N 2.122 121.217 119.070 0.042 0.000 2.908 26 H HA 0.433 nan 4.556 nan 0.000 0.350 26 H C -2.099 173.222 175.328 -0.012 0.000 1.217 26 H CA -2.002 54.063 56.048 0.028 0.000 1.168 26 H CB 3.086 32.852 29.762 0.006 0.000 1.891 26 H HN 0.717 8.821 8.280 -0.294 0.000 0.566 27 Q N -0.158 119.672 119.800 0.051 0.000 2.289 27 Q HA 0.337 nan 4.340 nan 0.000 0.270 27 Q C -1.926 174.135 176.000 0.100 0.000 1.038 27 Q CA -0.995 54.803 55.803 -0.008 0.000 0.812 27 Q CB 2.626 31.342 28.738 -0.037 0.000 1.300 27 Q HN 0.132 8.488 8.270 0.143 0.000 0.427 28 N N 2.532 121.301 118.700 0.115 0.000 3.418 28 N HA 0.388 nan 4.740 nan 0.000 0.316 28 N C 1.048 176.582 175.510 0.040 0.000 1.601 28 N CA -0.770 52.325 53.050 0.076 0.000 0.805 28 N CB 2.360 40.913 38.487 0.111 0.000 1.873 28 N HN 0.741 9.171 8.380 0.084 0.000 0.615 29 S N -0.687 115.030 115.700 0.028 0.000 2.400 29 S HA -0.231 nan 4.470 nan 0.000 0.232 29 S C 0.887 175.504 174.600 0.028 0.000 1.025 29 S CA 3.046 61.261 58.200 0.024 0.000 0.993 29 S CB -0.025 63.192 63.200 0.029 0.000 0.808 29 S HN 0.252 8.575 8.310 0.021 0.000 0.478 30 E N -0.652 119.572 120.200 0.041 0.000 2.474 30 E HA 0.052 nan 4.350 nan 0.000 0.195 30 E C -0.248 176.373 176.600 0.036 0.000 1.039 30 E CA -0.394 56.029 56.400 0.040 0.000 0.881 30 E CB 0.499 30.228 29.700 0.048 0.000 0.970 30 E HN -0.456 8.108 8.360 0.055 -0.171 0.486 31 G N -0.366 108.451 108.800 0.028 0.000 2.280 31 G HA2 -0.161 nan 3.960 nan 0.000 0.277 31 G HA3 -0.161 nan 3.960 nan 0.000 0.277 31 G C -2.462 172.397 174.900 -0.068 0.000 1.288 31 G CA -0.709 44.384 45.100 -0.012 0.000 1.075 31 G HN -0.295 8.005 8.290 0.040 0.014 0.480 32 T N -1.588 112.882 114.554 -0.140 0.000 2.945 32 T HA 0.811 nan 4.350 nan 0.000 0.286 32 T C -0.249 174.213 174.700 -0.397 0.000 1.025 32 T CA -2.549 59.379 62.100 -0.286 0.000 1.039 32 T CB 2.044 70.796 68.868 -0.194 0.000 1.068 32 T HN 0.150 8.329 8.240 -0.102 0.000 0.497 33 G N -1.175 107.232 108.800 -0.655 0.000 2.720 33 G HA2 0.230 nan 3.960 nan 0.000 0.295 33 G HA3 0.230 nan 3.960 nan 0.000 0.295 33 G C -3.460 171.313 174.900 -0.211 0.000 1.437 33 G CA 0.338 45.217 45.100 -0.368 0.000 0.886 33 G HN -0.115 7.727 8.290 -0.746 0.000 0.509 34 Q N 0.081 119.845 119.800 -0.060 0.000 2.399 34 Q HA 0.860 nan 4.340 nan 0.000 0.276 34 Q C -2.145 173.925 176.000 0.116 0.000 1.098 34 Q CA -2.083 53.715 55.803 -0.008 0.000 0.827 34 Q CB 3.391 32.069 28.738 -0.100 0.000 1.386 34 Q HN 0.299 8.547 8.270 -0.036 0.000 0.443 35 A N 1.726 124.674 122.820 0.213 0.000 2.530 35 A HA 0.295 nan 4.320 nan 0.000 0.297 35 A C -2.339 175.426 177.584 0.302 0.000 1.059 35 A CA 0.197 52.374 52.037 0.233 0.000 0.782 35 A CB 3.524 22.669 19.000 0.241 0.000 1.301 35 A HN 0.697 9.009 8.150 0.269 0.000 0.394 36 A N 2.398 125.359 122.820 0.235 0.000 2.366 36 A HA 0.289 nan 4.320 nan 0.000 0.249 36 A C -1.351 176.386 177.584 0.254 0.000 1.084 36 A CA -0.576 51.601 52.037 0.233 0.000 0.794 36 A CB 0.536 19.643 19.000 0.178 0.000 1.034 36 A HN 0.076 8.600 8.150 0.184 -0.263 0.491 37 D N -0.375 120.162 120.400 0.228 0.000 2.329 37 D HA 0.219 nan 4.640 nan 0.000 0.232 37 D C 0.393 176.789 176.300 0.160 0.000 1.088 37 D CA -0.578 53.561 54.000 0.232 0.000 0.835 37 D CB 1.412 42.316 40.800 0.172 0.000 1.078 37 D HN 0.327 8.720 8.370 0.200 0.097 0.495 38 L N 4.964 126.260 121.223 0.123 0.000 2.375 38 L HA -0.057 nan 4.340 nan 0.000 0.215 38 L C 1.574 178.467 176.870 0.038 0.000 1.108 38 L CA 2.370 57.251 54.840 0.068 0.000 0.830 38 L CB 0.208 42.297 42.059 0.051 0.000 0.959 38 L HN 0.476 8.787 8.230 0.135 0.000 0.457 39 K N 0.595 121.023 120.400 0.047 0.000 2.062 39 K HA -0.252 nan 4.320 nan 0.000 0.205 39 K C 2.434 179.029 176.600 -0.009 0.000 1.051 39 K CA 3.453 59.748 56.287 0.014 0.000 0.941 39 K CB -0.198 32.314 32.500 0.020 0.000 0.719 39 K HN 0.133 8.510 8.250 0.077 -0.081 0.440 40 S N -1.496 114.204 115.700 -0.001 0.000 2.387 40 S HA -0.191 nan 4.470 nan 0.000 0.226 40 S C 2.010 176.655 174.600 0.075 0.000 1.026 40 S CA 3.865 62.030 58.200 -0.059 0.000 0.972 40 S CB -0.105 62.965 63.200 -0.217 0.000 0.814 40 S HN 0.166 8.856 8.310 0.030 -0.362 0.477 41 T N 5.842 120.487 114.554 0.151 0.000 2.720 41 T HA -0.311 nan 4.350 nan 0.000 0.268 41 T C 2.099 176.645 174.700 -0.255 0.000 1.037 41 T CA 4.929 67.016 62.100 -0.022 0.000 1.144 41 T CB -0.742 68.091 68.868 -0.059 0.000 0.864 41 T HN -0.551 7.786 8.240 0.161 0.000 0.444 42 Q N 1.187 120.898 119.800 -0.149 0.000 2.079 42 Q HA -0.254 nan 4.340 nan 0.000 0.200 42 Q C 1.646 177.557 176.000 -0.148 0.000 0.974 42 Q CA 2.499 58.205 55.803 -0.161 0.000 0.840 42 Q CB -0.753 27.932 28.738 -0.088 0.000 0.898 42 Q HN 0.045 8.270 8.270 -0.076 0.000 0.430 43 A N -0.668 122.092 122.820 -0.100 0.000 1.883 43 A HA -0.328 nan 4.320 nan 0.000 0.217 43 A C 1.963 179.496 177.584 -0.086 0.000 1.186 43 A CA 3.014 55.002 52.037 -0.081 0.000 0.624 43 A CB -0.995 17.961 19.000 -0.073 0.000 0.822 43 A HN -0.032 8.072 8.150 -0.078 0.000 0.444 44 A N -1.468 121.305 122.820 -0.079 0.000 1.877 44 A HA -0.312 nan 4.320 nan 0.000 0.216 44 A C 2.006 179.468 177.584 -0.203 0.000 1.186 44 A CA 3.002 55.012 52.037 -0.045 0.000 0.620 44 A CB -0.677 18.412 19.000 0.149 0.000 0.822 44 A HN -0.054 8.070 8.150 -0.044 0.000 0.443 45 I N -1.603 118.692 120.570 -0.460 0.000 2.226 45 I HA -0.624 nan 4.170 nan 0.000 0.245 45 I C 1.716 177.737 176.117 -0.161 0.000 1.100 45 I CA 4.385 65.443 61.300 -0.404 0.000 1.374 45 I CB -0.305 37.394 38.000 -0.502 0.000 1.057 45 I HN -0.134 7.765 8.210 -0.518 0.000 0.413 46 D N -0.198 120.126 120.400 -0.128 0.000 2.117 46 D HA -0.327 nan 4.640 nan 0.000 0.197 46 D C 2.828 179.112 176.300 -0.028 0.000 0.987 46 D CA 3.927 57.888 54.000 -0.064 0.000 0.829 46 D CB -0.692 40.075 40.800 -0.055 0.000 0.961 46 D HN 0.250 8.526 8.370 -0.157 0.000 0.460 47 Q N -0.318 119.469 119.800 -0.021 0.000 2.079 47 Q HA -0.272 nan 4.340 nan 0.000 0.200 47 Q C 2.822 178.846 176.000 0.040 0.000 0.974 47 Q CA 3.149 58.963 55.803 0.018 0.000 0.840 47 Q CB 0.187 28.938 28.738 0.021 0.000 0.898 47 Q HN -0.670 7.574 8.270 -0.044 0.000 0.430 48 I N 0.292 120.885 120.570 0.039 0.000 2.315 48 I HA -0.576 nan 4.170 nan 0.000 0.248 48 I C 1.723 177.873 176.117 0.055 0.000 1.117 48 I CA 3.918 65.261 61.300 0.071 0.000 1.404 48 I CB -0.293 37.781 38.000 0.124 0.000 1.071 48 I HN -0.129 8.090 8.210 0.015 0.000 0.419 49 N N 0.139 118.856 118.700 0.030 0.000 2.166 49 N HA -0.324 nan 4.740 nan 0.000 0.186 49 N C 2.415 177.940 175.510 0.025 0.000 1.019 49 N CA 3.881 56.945 53.050 0.024 0.000 0.856 49 N CB -0.284 38.206 38.487 0.005 0.000 0.993 49 N HN 0.232 8.617 8.380 0.009 0.000 0.426 50 G N -0.207 108.608 108.800 0.025 0.000 2.418 50 G HA2 -0.340 nan 3.960 nan 0.000 0.217 50 G HA3 -0.340 nan 3.960 nan 0.000 0.217 50 G C 0.575 175.498 174.900 0.037 0.000 1.158 50 G CA 1.865 46.982 45.100 0.027 0.000 0.771 50 G HN 0.334 8.636 8.290 0.020 0.000 0.545 51 K N 2.214 122.645 120.400 0.053 0.000 2.057 51 K HA -0.270 nan 4.320 nan 0.000 0.207 51 K C 1.884 178.514 176.600 0.049 0.000 1.049 51 K CA 2.798 59.123 56.287 0.063 0.000 0.931 51 K CB 0.053 32.611 32.500 0.097 0.000 0.714 51 K HN -0.476 7.809 8.250 0.058 0.000 0.440 52 L N -0.323 120.928 121.223 0.046 0.000 2.046 52 L HA -0.338 nan 4.340 nan 0.000 0.208 52 L C 1.882 178.768 176.870 0.027 0.000 1.077 52 L CA 2.674 57.536 54.840 0.037 0.000 0.747 52 L CB -0.531 41.550 42.059 0.037 0.000 0.896 52 L HN 0.114 8.273 8.230 0.048 0.100 0.432 53 N N -1.475 117.239 118.700 0.024 0.000 2.244 53 N HA -0.344 nan 4.740 nan 0.000 0.183 53 N C 2.557 178.077 175.510 0.017 0.000 1.016 53 N CA 2.980 56.040 53.050 0.017 0.000 0.866 53 N CB -0.483 38.013 38.487 0.015 0.000 0.980 53 N HN 0.184 8.580 8.380 0.026 0.000 0.430 54 R N 0.304 120.817 120.500 0.021 0.000 2.092 54 R HA -0.181 nan 4.340 nan 0.000 0.231 54 R C 2.965 179.277 176.300 0.021 0.000 1.119 54 R CA 2.781 58.894 56.100 0.021 0.000 0.970 54 R CB -0.200 30.114 30.300 0.024 0.000 0.864 54 R HN -0.536 7.731 8.270 0.025 0.017 0.440 55 V N 0.705 120.633 119.914 0.023 0.000 2.515 55 V HA -0.259 nan 4.120 nan 0.000 0.250 55 V C 1.455 177.556 176.094 0.011 0.000 1.058 55 V CA 3.374 65.687 62.300 0.022 0.000 1.064 55 V CB -0.239 31.599 31.823 0.025 0.000 0.675 55 V HN -0.569 7.551 8.190 0.026 0.086 0.461 56 I N -4.047 116.527 120.570 0.008 0.000 3.793 56 I HA 0.009 nan 4.170 nan 0.000 0.315 56 I C -0.645 175.469 176.117 -0.005 0.000 1.275 56 I CA -0.023 61.276 61.300 -0.002 0.000 1.214 56 I CB 0.263 38.264 38.000 0.001 0.000 1.018 56 I HN -0.533 7.564 8.210 0.012 0.121 0.439 57 E N 2.061 122.262 120.200 0.001 0.000 2.406 57 E HA -0.223 nan 4.350 nan 0.000 0.258 57 E C -0.224 176.372 176.600 -0.007 0.000 1.043 57 E CA 0.635 57.035 56.400 0.001 0.000 0.929 57 E CB 0.229 29.934 29.700 0.009 0.000 0.969 57 E HN -0.796 7.390 8.360 0.007 0.177 0.462 58 K N 5.633 126.026 120.400 -0.012 0.000 4.789 58 K HA -0.357 nan 4.320 nan 0.000 0.520 58 K C -1.360 175.215 176.600 -0.042 0.000 1.309 58 K CA 0.493 56.768 56.287 -0.021 0.000 1.141 58 K CB -0.197 32.295 32.500 -0.013 0.000 1.885 58 K HN 0.282 8.527 8.250 -0.008 0.000 0.283 59 T N 0.989 115.510 114.554 -0.055 0.000 2.779 59 T HA 0.102 nan 4.350 nan 0.000 0.296 59 T C 0.025 174.671 174.700 -0.090 0.000 0.938 59 T CA -0.729 61.318 62.100 -0.087 0.000 1.119 59 T CB 0.316 69.130 68.868 -0.089 0.000 0.891 59 T HN 0.185 8.399 8.240 -0.045 0.000 0.526 60 N N 4.712 123.346 118.700 -0.109 0.000 2.503 60 N HA -0.057 nan 4.740 nan 0.000 0.267 60 N C -1.139 174.278 175.510 -0.154 0.000 1.214 60 N CA -1.044 51.945 53.050 -0.102 0.000 0.959 60 N CB 1.668 40.105 38.487 -0.085 0.000 1.142 60 N HN 0.298 8.596 8.380 -0.136 0.000 0.455 61 E N 0.763 120.853 120.200 -0.183 0.000 2.202 61 E HA 0.089 nan 4.350 nan 0.000 0.272 61 E C -0.993 175.314 176.600 -0.490 0.000 0.951 61 E CA -0.374 55.821 56.400 -0.342 0.000 0.813 61 E CB 1.052 30.539 29.700 -0.355 0.000 1.151 61 E HN 0.040 8.318 8.360 -0.137 0.000 0.398 62 K N 2.587 122.607 120.400 -0.633 0.000 2.464 62 K HA 0.260 nan 4.320 nan 0.000 0.253 62 K C -1.491 174.700 176.600 -0.681 0.000 0.933 62 K CA -0.582 55.394 56.287 -0.518 0.000 0.801 62 K CB 1.281 33.637 32.500 -0.240 0.000 1.271 62 K HN 0.425 8.302 8.250 -0.621 0.000 0.430 63 F N 0.518 120.483 119.950 0.025 0.000 2.283 63 F HA 0.181 nan 4.527 nan 0.000 0.190 63 F C 0.156 176.011 175.800 0.092 0.000 1.255 63 F CA 0.196 58.225 58.000 0.049 0.000 1.215 63 F CB -0.216 38.814 39.000 0.049 0.000 1.703 63 F HN 0.349 8.625 8.300 -0.041 0.000 0.386 64 H N 0.714 119.915 119.070 0.218 0.000 3.004 64 H HA 0.059 nan 4.556 nan 0.000 0.316 64 H C -1.138 174.233 175.328 0.072 0.000 1.014 64 H CA 1.684 57.796 56.048 0.107 0.000 1.454 64 H CB 0.423 30.235 29.762 0.084 0.000 1.472 64 H HN 0.026 8.585 8.280 0.465 0.000 0.571 65 Q N 6.896 126.553 119.800 -0.239 0.000 3.096 65 Q HA 0.135 nan 4.340 nan 0.000 0.247 65 Q C -1.580 174.267 176.000 -0.254 0.000 1.098 65 Q CA -0.919 54.782 55.803 -0.170 0.000 0.536 65 Q CB 1.308 29.994 28.738 -0.087 0.000 4.614 65 Q HN 0.456 8.505 8.270 -0.368 0.000 0.294 66 I N -2.557 117.929 120.570 -0.141 0.000 2.910 66 I HA 0.228 nan 4.170 nan 0.000 0.310 66 I C -0.964 175.096 176.117 -0.096 0.000 1.043 66 I CA -2.268 58.973 61.300 -0.098 0.000 1.053 66 I CB 1.971 39.970 38.000 -0.001 0.000 1.242 66 I HN -0.104 8.046 8.210 -0.100 0.000 0.452 67 E N 2.031 122.184 120.200 -0.077 0.000 2.383 67 E HA 0.001 nan 4.350 nan 0.000 0.264 67 E C -0.204 176.229 176.600 -0.278 0.000 1.050 67 E CA 0.392 56.671 56.400 -0.201 0.000 0.896 67 E CB 0.642 30.185 29.700 -0.261 0.000 0.982 67 E HN 0.356 8.705 8.360 -0.017 0.000 0.424 68 K N 0.210 120.379 120.400 -0.386 0.000 2.477 68 K HA 0.251 nan 4.320 nan 0.000 0.208 68 K C -0.800 175.577 176.600 -0.370 0.000 1.117 68 K CA -0.146 55.984 56.287 -0.262 0.000 1.039 68 K CB 0.761 33.199 32.500 -0.103 0.000 0.937 68 K HN 0.248 8.283 8.250 -0.359 0.000 0.570 69 E N -0.238 119.550 120.200 -0.687 0.000 2.308 69 E HA 0.153 nan 4.350 nan 0.000 0.275 69 E C -1.762 174.413 176.600 -0.709 0.000 0.890 69 E CA -0.013 56.122 56.400 -0.441 0.000 0.754 69 E CB 2.570 32.145 29.700 -0.207 0.000 1.207 69 E HN -0.309 7.522 8.360 -0.881 0.000 0.426 70 F N 0.974 120.931 119.950 0.011 0.000 2.588 70 F HA 0.339 nan 4.527 nan 0.000 0.310 70 F C 0.292 176.098 175.800 0.011 0.000 1.082 70 F CA -0.495 57.511 58.000 0.012 0.000 0.929 70 F CB 1.486 40.494 39.000 0.013 0.000 1.254 70 F HN -0.279 8.086 8.300 0.108 0.000 0.455 71 S N -0.655 115.144 115.700 0.164 0.000 2.505 71 S HA 0.069 nan 4.470 nan 0.000 0.216 71 S C -0.494 174.160 174.600 0.090 0.000 1.018 71 S CA 0.194 58.454 58.200 0.100 0.000 0.911 71 S CB 0.400 63.636 63.200 0.060 0.000 0.818 71 S HN 0.271 8.676 8.310 0.157 0.000 0.497 72 E N 1.441 121.703 120.200 0.102 0.000 2.264 72 E HA 0.119 nan 4.350 nan 0.000 0.260 72 E C -1.528 175.100 176.600 0.047 0.000 0.961 72 E CA -1.294 55.144 56.400 0.063 0.000 0.834 72 E CB 1.789 31.522 29.700 0.054 0.000 1.230 72 E HN -0.614 7.833 8.360 0.145 0.000 0.412 73 V N 0.526 120.451 119.914 0.018 0.000 2.370 73 V HA 0.095 nan 4.120 nan 0.000 0.279 73 V C -0.779 175.300 176.094 -0.025 0.000 1.029 73 V CA -0.009 62.285 62.300 -0.010 0.000 0.870 73 V CB 0.583 32.401 31.823 -0.008 0.000 0.984 73 V HN 0.317 8.518 8.190 0.018 0.000 0.451 74 E N 4.841 125.005 120.200 -0.061 0.000 2.474 74 E HA 0.073 nan 4.350 nan 0.000 0.215 74 E C 0.040 176.601 176.600 -0.065 0.000 0.867 74 E CA -0.484 55.881 56.400 -0.057 0.000 1.135 74 E CB 1.210 30.869 29.700 -0.069 0.000 1.147 74 E HN 0.603 8.905 8.360 -0.096 0.000 0.534 75 G N -0.364 108.385 108.800 -0.084 0.000 2.513 75 G HA2 -0.425 nan 3.960 nan 0.000 0.227 75 G HA3 -0.425 nan 3.960 nan 0.000 0.227 75 G C -0.232 174.617 174.900 -0.085 0.000 1.176 75 G CA -0.343 44.714 45.100 -0.073 0.000 0.967 75 G HN -0.450 7.777 8.290 -0.104 0.000 0.587 76 R N 2.629 123.090 120.500 -0.065 0.000 2.112 76 R HA -0.350 nan 4.340 nan 0.000 0.242 76 R C 1.651 177.910 176.300 -0.068 0.000 1.137 76 R CA 2.968 59.031 56.100 -0.063 0.000 0.944 76 R CB -0.106 30.166 30.300 -0.046 0.000 0.857 76 R HN 0.352 8.589 8.270 -0.053 0.000 0.435 77 I N -2.330 118.202 120.570 -0.064 0.000 2.252 77 I HA -0.300 nan 4.170 nan 0.000 0.245 77 I C 1.041 177.094 176.117 -0.106 0.000 1.102 77 I CA 2.267 63.532 61.300 -0.057 0.000 1.385 77 I CB -0.021 37.960 38.000 -0.033 0.000 1.064 77 I HN -0.160 8.015 8.210 -0.058 0.000 0.414 78 Q N -0.100 119.583 119.800 -0.195 0.000 2.224 78 Q HA -0.377 nan 4.340 nan 0.000 0.203 78 Q C 2.186 177.992 176.000 -0.324 0.000 0.970 78 Q CA 3.433 58.985 55.803 -0.418 0.000 0.865 78 Q CB -0.446 27.946 28.738 -0.576 0.000 0.922 78 Q HN -0.365 7.806 8.270 -0.166 0.000 0.445 79 D N 0.678 120.969 120.400 -0.181 0.000 2.144 79 D HA -0.277 nan 4.640 nan 0.000 0.199 79 D C 2.334 178.614 176.300 -0.033 0.000 0.984 79 D CA 3.462 57.400 54.000 -0.104 0.000 0.834 79 D CB -0.368 40.379 40.800 -0.089 0.000 0.955 79 D HN -0.033 8.232 8.370 -0.160 0.009 0.465 80 L N -0.072 121.134 121.223 -0.028 0.000 2.056 80 L HA -0.278 nan 4.340 nan 0.000 0.207 80 L C 1.317 178.239 176.870 0.086 0.000 1.078 80 L CA 3.112 57.980 54.840 0.047 0.000 0.749 80 L CB -0.127 41.947 42.059 0.024 0.000 0.901 80 L HN -0.490 7.617 8.230 -0.061 0.086 0.433 81 E N -0.981 119.243 120.200 0.039 0.000 2.085 81 E HA -0.486 nan 4.350 nan 0.000 0.194 81 E C 2.576 179.270 176.600 0.156 0.000 0.994 81 E CA 3.704 60.172 56.400 0.113 0.000 0.801 81 E CB -0.391 29.413 29.700 0.174 0.000 0.743 81 E HN -0.037 8.309 8.360 -0.023 0.000 0.453 82 K N -0.933 119.535 120.400 0.112 0.000 2.057 82 K HA -0.309 nan 4.320 nan 0.000 0.207 82 K C 2.314 179.005 176.600 0.151 0.000 1.049 82 K CA 3.257 59.634 56.287 0.151 0.000 0.931 82 K CB 0.001 32.559 32.500 0.097 0.000 0.714 82 K HN -0.248 7.998 8.250 -0.007 0.000 0.440 83 Y N 0.786 121.097 120.300 0.020 0.000 2.242 83 Y HA -0.391 nan 4.550 nan 0.000 0.291 83 Y C 1.920 177.835 175.900 0.026 0.000 1.137 83 Y CA 3.554 61.663 58.100 0.016 0.000 1.181 83 Y CB 0.096 38.556 38.460 -0.000 0.000 0.989 83 Y HN -0.169 8.174 8.280 0.228 0.075 0.527 84 V N -0.511 119.446 119.914 0.073 0.000 2.295 84 V HA -0.561 nan 4.120 nan 0.000 0.246 84 V C 2.088 178.164 176.094 -0.031 0.000 1.049 84 V CA 4.687 66.986 62.300 -0.002 0.000 1.024 84 V CB -0.930 30.927 31.823 0.057 0.000 0.648 84 V HN 0.423 8.706 8.190 0.154 0.000 0.447 85 E N -1.070 119.142 120.200 0.019 0.000 2.107 85 E HA -0.347 nan 4.350 nan 0.000 0.191 85 E C 1.645 178.244 176.600 -0.002 0.000 0.982 85 E CA 2.877 59.292 56.400 0.025 0.000 0.809 85 E CB -0.314 29.420 29.700 0.058 0.000 0.756 85 E HN -0.558 7.837 8.360 0.059 0.000 0.459 86 D N -1.799 118.585 120.400 -0.026 0.000 2.144 86 D HA -0.199 nan 4.640 nan 0.000 0.200 86 D C 1.986 178.221 176.300 -0.108 0.000 0.978 86 D CA 3.372 57.347 54.000 -0.041 0.000 0.833 86 D CB 0.322 41.111 40.800 -0.019 0.000 0.961 86 D HN 0.009 8.376 8.370 -0.006 0.000 0.470 87 T N -1.713 112.696 114.554 -0.241 0.000 2.951 87 T HA -0.193 nan 4.350 nan 0.000 0.268 87 T C 1.886 176.512 174.700 -0.122 0.000 1.073 87 T CA 3.388 65.339 62.100 -0.249 0.000 1.134 87 T CB -0.438 68.169 68.868 -0.435 0.000 0.884 87 T HN -0.011 8.038 8.240 -0.318 0.000 0.479 88 K N 2.499 122.865 120.400 -0.057 0.000 2.025 88 K HA -0.284 nan 4.320 nan 0.000 0.207 88 K C 1.816 178.490 176.600 0.124 0.000 1.049 88 K CA 3.360 59.672 56.287 0.042 0.000 0.933 88 K CB -0.144 32.415 32.500 0.097 0.000 0.714 88 K HN -0.367 7.758 8.250 -0.071 0.082 0.438 89 I N -0.469 120.161 120.570 0.100 0.000 2.179 89 I HA -0.580 nan 4.170 nan 0.000 0.242 89 I C 2.088 178.269 176.117 0.107 0.000 1.088 89 I CA 4.103 65.479 61.300 0.127 0.000 1.357 89 I CB -0.298 37.745 38.000 0.073 0.000 1.051 89 I HN 0.243 8.486 8.210 0.056 0.000 0.409 90 D N 0.216 120.641 120.400 0.042 0.000 2.144 90 D HA -0.253 nan 4.640 nan 0.000 0.199 90 D C 2.702 179.025 176.300 0.038 0.000 0.984 90 D CA 3.609 57.631 54.000 0.037 0.000 0.834 90 D CB -0.489 40.309 40.800 -0.004 0.000 0.955 90 D HN -0.396 7.980 8.370 0.009 0.000 0.465 91 L N -0.300 120.901 121.223 -0.036 0.000 2.027 91 L HA -0.385 nan 4.340 nan 0.000 0.206 91 L C 2.027 178.809 176.870 -0.148 0.000 1.074 91 L CA 3.214 57.973 54.840 -0.135 0.000 0.745 91 L CB -0.247 41.657 42.059 -0.260 0.000 0.898 91 L HN -0.595 7.607 8.230 -0.047 0.000 0.433 92 W N -1.659 119.661 121.300 0.035 0.000 2.402 92 W HA -0.427 nan 4.660 nan 0.000 0.286 92 W C 2.155 178.697 176.519 0.040 0.000 1.221 92 W CA 3.877 61.242 57.345 0.033 0.000 1.257 92 W CB -0.154 29.310 29.460 0.008 0.000 1.120 92 W HN 0.227 8.446 8.180 0.065 0.000 0.551 93 S N -0.063 115.781 115.700 0.240 0.000 2.383 93 S HA -0.357 nan 4.470 nan 0.000 0.227 93 S C 1.421 176.090 174.600 0.116 0.000 1.026 93 S CA 4.190 62.483 58.200 0.156 0.000 0.981 93 S CB -0.469 62.799 63.200 0.112 0.000 0.818 93 S HN 0.229 8.583 8.310 0.211 0.082 0.472 94 Y N 3.126 123.435 120.300 0.015 0.000 2.145 94 Y HA -0.495 nan 4.550 nan 0.000 0.286 94 Y C 0.977 176.873 175.900 -0.007 0.000 1.145 94 Y CA 3.871 61.963 58.100 -0.013 0.000 1.148 94 Y CB 0.104 38.533 38.460 -0.052 0.000 0.981 94 Y HN 0.097 8.505 8.280 0.214 0.000 0.507 95 N N -0.694 118.063 118.700 0.096 0.000 2.069 95 N HA -0.497 nan 4.740 nan 0.000 0.191 95 N C 2.334 177.852 175.510 0.014 0.000 1.031 95 N CA 3.099 56.169 53.050 0.032 0.000 0.852 95 N CB -0.789 37.727 38.487 0.049 0.000 1.018 95 N HN -0.114 8.370 8.380 0.174 0.000 0.423 96 A N -0.357 122.514 122.820 0.086 0.000 1.898 96 A HA -0.233 nan 4.320 nan 0.000 0.216 96 A C 2.118 179.686 177.584 -0.026 0.000 1.181 96 A CA 3.168 55.240 52.037 0.059 0.000 0.620 96 A CB -0.718 18.334 19.000 0.087 0.000 0.819 96 A HN 0.087 8.329 8.150 0.152 0.000 0.442 97 E N -0.751 119.400 120.200 -0.081 0.000 2.051 97 E HA -0.261 nan 4.350 nan 0.000 0.192 97 E C 2.129 178.624 176.600 -0.175 0.000 0.991 97 E CA 2.454 58.782 56.400 -0.121 0.000 0.799 97 E CB -0.094 29.523 29.700 -0.139 0.000 0.748 97 E HN -0.462 7.856 8.360 -0.070 0.000 0.449 98 L N -0.356 120.684 121.223 -0.306 0.000 2.093 98 L HA -0.197 nan 4.340 nan 0.000 0.208 98 L C 1.597 178.392 176.870 -0.126 0.000 1.085 98 L CA 2.965 57.642 54.840 -0.272 0.000 0.755 98 L CB -0.286 41.526 42.059 -0.411 0.000 0.904 98 L HN -0.128 7.845 8.230 -0.429 0.000 0.435 99 L N -0.590 120.584 121.223 -0.082 0.000 1.994 99 L HA -0.340 nan 4.340 nan 0.000 0.208 99 L C 1.534 178.395 176.870 -0.014 0.000 1.071 99 L CA 3.667 58.492 54.840 -0.024 0.000 0.745 99 L CB -0.501 41.565 42.059 0.012 0.000 0.892 99 L HN -0.076 8.096 8.230 -0.096 0.000 0.431 100 V N -4.784 115.120 119.914 -0.017 0.000 2.515 100 V HA -0.355 nan 4.120 nan 0.000 0.250 100 V C 1.546 177.635 176.094 -0.008 0.000 1.058 100 V CA 3.114 65.412 62.300 -0.004 0.000 1.064 100 V CB -1.644 30.175 31.823 -0.006 0.000 0.675 100 V HN -0.162 8.013 8.190 -0.025 0.000 0.461 101 A N 1.032 123.836 122.820 -0.027 0.000 1.877 101 A HA -0.340 nan 4.320 nan 0.000 0.216 101 A C 1.782 179.365 177.584 -0.002 0.000 1.186 101 A CA 3.252 55.276 52.037 -0.021 0.000 0.620 101 A CB -0.710 18.264 19.000 -0.044 0.000 0.822 101 A HN -0.466 7.656 8.150 -0.047 0.000 0.443 102 L N -2.144 119.076 121.223 -0.005 0.000 2.017 102 L HA -0.513 nan 4.340 nan 0.000 0.208 102 L C 2.526 179.427 176.870 0.051 0.000 1.073 102 L CA 3.214 58.062 54.840 0.014 0.000 0.745 102 L CB -0.632 41.425 42.059 -0.004 0.000 0.894 102 L HN 0.013 8.228 8.230 -0.024 0.000 0.432 103 E N -1.227 119.001 120.200 0.047 0.000 2.070 103 E HA -0.445 nan 4.350 nan 0.000 0.197 103 E C 2.926 179.591 176.600 0.107 0.000 1.004 103 E CA 3.168 59.620 56.400 0.087 0.000 0.805 103 E CB -0.664 29.072 29.700 0.060 0.000 0.744 103 E HN 0.167 8.541 8.360 0.024 0.000 0.451 104 N N -0.702 118.034 118.700 0.061 0.000 2.216 104 N HA -0.221 nan 4.740 nan 0.000 0.183 104 N C 2.365 177.903 175.510 0.047 0.000 1.017 104 N CA 2.662 55.737 53.050 0.042 0.000 0.861 104 N CB -0.374 38.123 38.487 0.017 0.000 0.986 104 N HN -0.007 8.397 8.380 0.041 0.000 0.428 105 Q N 0.679 120.514 119.800 0.057 0.000 2.084 105 Q HA -0.312 nan 4.340 nan 0.000 0.202 105 Q C 2.046 178.107 176.000 0.102 0.000 0.978 105 Q CA 3.178 59.017 55.803 0.060 0.000 0.844 105 Q CB -0.153 28.618 28.738 0.054 0.000 0.898 105 Q HN -0.083 8.218 8.270 0.052 0.000 0.426 106 H N -0.988 118.101 119.070 0.032 0.000 2.389 106 H HA -0.210 nan 4.556 nan 0.000 0.299 106 H C 1.986 177.349 175.328 0.058 0.000 1.081 106 H CA 3.973 60.050 56.048 0.049 0.000 1.345 106 H CB 0.696 30.483 29.762 0.043 0.000 1.393 106 H HN 0.160 8.491 8.280 0.207 0.072 0.520 107 T N 2.681 117.217 114.554 -0.031 0.000 2.788 107 T HA -0.286 nan 4.350 nan 0.000 0.268 107 T C 2.198 176.868 174.700 -0.050 0.000 1.044 107 T CA 5.502 67.558 62.100 -0.072 0.000 1.139 107 T CB -0.534 68.343 68.868 0.015 0.000 0.867 107 T HN 0.065 8.275 8.240 0.083 0.080 0.454 108 I N 1.207 121.766 120.570 -0.019 0.000 2.315 108 I HA -0.557 nan 4.170 nan 0.000 0.248 108 I C 1.236 177.360 176.117 0.012 0.000 1.117 108 I CA 4.465 65.758 61.300 -0.011 0.000 1.404 108 I CB -0.243 37.752 38.000 -0.008 0.000 1.071 108 I HN 0.212 8.422 8.210 -0.000 0.000 0.419 109 D N 0.126 120.543 120.400 0.029 0.000 2.194 109 D HA -0.137 nan 4.640 nan 0.000 0.204 109 D C 2.476 178.828 176.300 0.087 0.000 0.964 109 D CA 3.217 57.292 54.000 0.124 0.000 0.846 109 D CB -0.118 40.790 40.800 0.181 0.000 0.962 109 D HN -0.495 7.888 8.370 0.022 0.000 0.490 110 L N -0.378 120.791 121.223 -0.089 0.000 2.017 110 L HA -0.319 nan 4.340 nan 0.000 0.208 110 L C 1.394 178.230 176.870 -0.058 0.000 1.073 110 L CA 3.563 58.315 54.840 -0.146 0.000 0.745 110 L CB 0.061 41.927 42.059 -0.321 0.000 0.894 110 L HN 0.421 8.543 8.230 -0.180 0.000 0.432 111 T N -3.133 111.436 114.554 0.025 0.000 2.867 111 T HA -0.340 nan 4.350 nan 0.000 0.268 111 T C 1.913 176.681 174.700 0.114 0.000 1.057 111 T CA 4.017 66.211 62.100 0.156 0.000 1.136 111 T CB -1.043 67.923 68.868 0.163 0.000 0.874 111 T HN -0.233 8.007 8.240 0.000 0.000 0.466 112 D N 2.123 122.550 120.400 0.045 0.000 2.097 112 D HA -0.264 nan 4.640 nan 0.000 0.195 112 D C 1.629 177.874 176.300 -0.091 0.000 0.989 112 D CA 3.037 57.059 54.000 0.038 0.000 0.827 112 D CB -0.204 40.689 40.800 0.155 0.000 0.966 112 D HN -0.412 7.986 8.370 0.047 0.000 0.456 113 S N -0.347 115.174 115.700 -0.297 0.000 2.359 113 S HA -0.354 nan 4.470 nan 0.000 0.223 113 S C 2.269 176.609 174.600 -0.434 0.000 1.039 113 S CA 3.692 61.433 58.200 -0.765 0.000 1.042 113 S CB -0.071 62.654 63.200 -0.791 0.000 0.915 113 S HN -0.061 8.055 8.310 -0.144 0.108 0.439 114 E N 0.502 120.519 120.200 -0.305 0.000 2.118 114 E HA -0.357 nan 4.350 nan 0.000 0.195 114 E C 2.340 178.613 176.600 -0.546 0.000 0.992 114 E CA 2.430 58.592 56.400 -0.396 0.000 0.804 114 E CB -0.562 28.871 29.700 -0.444 0.000 0.741 114 E HN -0.197 8.034 8.360 -0.216 0.000 0.458 115 M N 0.117 119.459 119.600 -0.429 0.000 2.080 115 M HA -0.387 nan 4.480 nan 0.000 0.260 115 M C 1.758 177.987 176.300 -0.119 0.000 1.068 115 M CA 2.996 58.130 55.300 -0.276 0.000 1.109 115 M CB -0.129 32.441 32.600 -0.051 0.000 1.342 115 M HN -0.270 7.884 8.290 -0.228 0.000 0.405 116 N N -1.245 117.401 118.700 -0.090 0.000 2.188 116 N HA -0.344 nan 4.740 nan 0.000 0.184 116 N C 1.952 177.513 175.510 0.085 0.000 1.018 116 N CA 3.595 56.688 53.050 0.073 0.000 0.858 116 N CB 0.071 38.594 38.487 0.060 0.000 0.989 116 N HN -0.117 8.171 8.380 -0.152 0.000 0.426 117 K N 0.039 120.395 120.400 -0.073 0.000 2.057 117 K HA -0.359 nan 4.320 nan 0.000 0.207 117 K C 2.383 178.979 176.600 -0.006 0.000 1.049 117 K CA 3.361 59.618 56.287 -0.051 0.000 0.931 117 K CB -0.146 32.275 32.500 -0.130 0.000 0.714 117 K HN -0.003 8.049 8.250 -0.184 0.088 0.440 118 L N -0.144 121.046 121.223 -0.056 0.000 2.083 118 L HA -0.307 nan 4.340 nan 0.000 0.209 118 L C 1.253 178.185 176.870 0.103 0.000 1.083 118 L CA 2.852 57.677 54.840 -0.026 0.000 0.752 118 L CB -0.510 41.465 42.059 -0.140 0.000 0.899 118 L HN -0.229 7.909 8.230 -0.153 0.000 0.433 119 F N 0.405 120.392 119.950 0.062 0.000 2.075 119 F HA -0.488 nan 4.527 nan 0.000 0.297 119 F C 1.301 177.231 175.800 0.217 0.000 1.113 119 F CA 4.274 62.395 58.000 0.200 0.000 1.218 119 F CB 0.173 39.327 39.000 0.258 0.000 0.984 119 F HN -0.036 8.362 8.300 0.282 0.070 0.472 120 E N -1.606 118.783 120.200 0.314 0.000 2.118 120 E HA -0.471 nan 4.350 nan 0.000 0.195 120 E C 2.543 179.163 176.600 0.034 0.000 0.992 120 E CA 3.397 59.904 56.400 0.177 0.000 0.804 120 E CB -0.752 29.052 29.700 0.173 0.000 0.741 120 E HN 0.022 8.628 8.360 0.409 0.000 0.458 121 K N -0.243 120.171 120.400 0.022 0.000 2.025 121 K HA -0.262 nan 4.320 nan 0.000 0.207 121 K C 2.488 179.048 176.600 -0.066 0.000 1.049 121 K CA 3.342 59.623 56.287 -0.010 0.000 0.933 121 K CB -0.059 32.446 32.500 0.009 0.000 0.714 121 K HN -0.038 8.222 8.250 0.055 0.023 0.438 122 T N 2.311 116.810 114.554 -0.092 0.000 2.777 122 T HA -0.253 nan 4.350 nan 0.000 0.266 122 T C 1.808 176.214 174.700 -0.489 0.000 1.040 122 T CA 4.531 66.496 62.100 -0.226 0.000 1.141 122 T CB -0.706 68.106 68.868 -0.094 0.000 0.868 122 T HN -0.287 7.934 8.240 -0.032 0.000 0.444 123 R N 1.381 121.610 120.500 -0.452 0.000 2.094 123 R HA -0.469 nan 4.340 nan 0.000 0.239 123 R C 1.971 178.125 176.300 -0.244 0.000 1.137 123 R CA 3.680 59.548 56.100 -0.388 0.000 0.943 123 R CB -0.096 30.173 30.300 -0.052 0.000 0.850 123 R HN 0.032 8.117 8.270 -0.309 0.000 0.433 124 R N -3.212 117.206 120.500 -0.137 0.000 2.103 124 R HA -0.390 nan 4.340 nan 0.000 0.242 124 R C 1.493 177.728 176.300 -0.109 0.000 1.142 124 R CA 2.969 59.015 56.100 -0.090 0.000 0.960 124 R CB -0.258 30.012 30.300 -0.050 0.000 0.858 124 R HN -0.293 7.909 8.270 -0.112 0.000 0.439 125 Q N -2.303 117.417 119.800 -0.132 0.000 2.083 125 Q HA -0.208 nan 4.340 nan 0.000 0.198 125 Q C 1.610 177.576 176.000 -0.057 0.000 0.969 125 Q CA 2.380 58.138 55.803 -0.075 0.000 0.838 125 Q CB 0.190 28.873 28.738 -0.091 0.000 0.900 125 Q HN -0.746 7.318 8.270 -0.166 0.106 0.436 126 L N -3.613 117.458 121.223 -0.253 0.000 2.456 126 L HA -0.231 nan 4.340 nan 0.000 0.224 126 L C 0.712 177.586 176.870 0.007 0.000 1.148 126 L CA 1.175 55.878 54.840 -0.228 0.000 0.825 126 L CB -0.225 41.545 42.059 -0.481 0.000 0.937 126 L HN -0.399 7.608 8.230 -0.371 0.000 0.450 127 R N -3.034 117.434 120.500 -0.054 0.000 3.772 127 R HA -0.543 nan 4.340 nan 0.000 0.480 127 R C 1.552 177.875 176.300 0.038 0.000 0.241 127 R CA 2.492 58.563 56.100 -0.049 0.000 1.508 127 R CB -1.578 28.604 30.300 -0.197 0.000 0.956 127 R HN -0.663 7.495 8.270 -0.112 0.045 0.583 128 E N 0.630 120.895 120.200 0.109 0.000 2.445 128 E HA 0.047 nan 4.350 nan 0.000 0.189 128 E C 0.781 177.446 176.600 0.108 0.000 1.069 128 E CA 0.387 56.855 56.400 0.113 0.000 0.871 128 E CB -0.398 29.388 29.700 0.143 0.000 0.991 128 E HN 0.406 8.858 8.360 0.154 0.000 0.481 129 N N -1.323 117.479 118.700 0.170 0.000 2.236 129 N HA 0.100 nan 4.740 nan 0.000 0.196 129 N C -1.693 173.952 175.510 0.226 0.000 1.114 129 N CA -0.222 52.969 53.050 0.235 0.000 0.859 129 N CB 0.852 39.579 38.487 0.400 0.000 0.982 129 N HN 0.079 8.480 8.380 0.172 0.083 0.493 130 A N -2.446 120.472 122.820 0.163 0.000 2.566 130 A HA 0.560 nan 4.320 nan 0.000 0.292 130 A C -2.000 175.748 177.584 0.272 0.000 1.112 130 A CA -0.784 51.377 52.037 0.207 0.000 0.707 130 A CB 2.938 21.945 19.000 0.013 0.000 1.302 130 A HN -0.862 7.305 8.150 0.113 0.051 0.409 131 E N -1.486 118.933 120.200 0.365 0.000 2.312 131 E HA 0.194 nan 4.350 nan 0.000 0.267 131 E C -1.965 174.813 176.600 0.296 0.000 0.894 131 E CA -1.857 54.733 56.400 0.317 0.000 0.773 131 E CB 4.154 34.059 29.700 0.341 0.000 1.241 131 E HN 0.286 8.846 8.360 0.333 0.000 0.432 132 E N 4.163 124.493 120.200 0.217 0.000 2.152 132 E HA 0.077 nan 4.350 nan 0.000 0.285 132 E C -0.260 176.351 176.600 0.018 0.000 1.043 132 E CA -0.012 56.425 56.400 0.062 0.000 0.839 132 E CB 0.456 30.196 29.700 0.068 0.000 1.069 132 E HN 0.281 8.761 8.360 0.200 0.000 0.399 133 M N 6.415 125.999 119.600 -0.026 0.000 2.659 133 M HA -0.092 nan 4.480 nan 0.000 0.243 133 M C 0.582 176.862 176.300 -0.033 0.000 1.111 133 M CA 0.946 56.241 55.300 -0.009 0.000 1.070 133 M CB 0.251 32.849 32.600 -0.004 0.000 1.525 133 M HN 0.745 8.986 8.290 -0.080 0.000 0.517 134 G N -1.970 106.780 108.800 -0.085 0.000 2.179 134 G HA2 -0.428 nan 3.960 nan 0.000 0.260 134 G HA3 -0.428 nan 3.960 nan 0.000 0.260 134 G C -0.366 174.475 174.900 -0.098 0.000 0.977 134 G CA 0.613 45.636 45.100 -0.129 0.000 0.641 134 G HN 0.422 8.667 8.290 -0.108 -0.020 0.533 135 N N -0.150 118.530 118.700 -0.033 0.000 2.338 135 N HA 0.070 nan 4.740 nan 0.000 0.251 135 N C 0.730 176.305 175.510 0.108 0.000 1.199 135 N CA -2.390 50.692 53.050 0.054 0.000 0.879 135 N CB -0.431 38.084 38.487 0.047 0.000 1.159 135 N HN -0.393 7.887 8.380 -0.042 0.075 0.514 136 G N -0.848 108.002 108.800 0.084 0.000 2.179 136 G HA2 -0.388 nan 3.960 nan 0.000 0.260 136 G HA3 -0.388 nan 3.960 nan 0.000 0.260 136 G C -0.520 174.496 174.900 0.193 0.000 0.977 136 G CA 0.833 46.059 45.100 0.210 0.000 0.641 136 G HN -0.378 7.789 8.290 -0.098 0.064 0.533 137 C N 0.885 120.206 119.300 0.034 0.000 2.411 137 C HA 0.353 nan 4.460 nan 0.000 0.330 137 C C -1.165 173.715 174.990 -0.183 0.000 1.224 137 C CA -0.855 58.170 59.018 0.011 0.000 1.770 137 C CB 1.130 28.913 27.740 0.073 0.000 2.297 137 C HN -0.415 8.020 8.230 0.010 -0.199 0.507 138 F N 0.954 120.963 119.950 0.098 0.000 2.399 138 F HA 0.345 nan 4.527 nan 0.000 0.334 138 F C -0.850 174.921 175.800 -0.047 0.000 1.097 138 F CA -0.849 57.161 58.000 0.017 0.000 1.076 138 F CB 1.719 40.688 39.000 -0.051 0.000 1.162 138 F HN 0.281 8.738 8.300 0.262 0.000 0.495 139 K N 4.187 124.635 120.400 0.081 0.000 2.263 139 K HA 0.223 nan 4.320 nan 0.000 0.282 139 K C -1.232 175.219 176.600 -0.249 0.000 1.089 139 K CA -1.248 54.945 56.287 -0.157 0.000 0.907 139 K CB 0.140 32.476 32.500 -0.273 0.000 1.148 139 K HN 0.796 9.128 8.250 0.137 0.000 0.470 140 I N 7.640 128.058 120.570 -0.253 0.000 2.363 140 I HA -0.036 nan 4.170 nan 0.000 0.292 140 I C 0.392 176.296 176.117 -0.355 0.000 1.075 140 I CA -0.046 61.084 61.300 -0.284 0.000 1.333 140 I CB 0.012 37.781 38.000 -0.385 0.000 1.415 140 I HN 0.479 8.560 8.210 -0.215 0.000 0.502 141 Y N 9.979 130.206 120.300 -0.122 0.000 3.007 141 Y HA -0.167 nan 4.550 nan 0.000 0.390 141 Y C -1.908 174.010 175.900 0.030 0.000 1.065 141 Y CA -0.137 57.932 58.100 -0.053 0.000 1.845 141 Y CB -2.011 36.426 38.460 -0.038 0.000 1.828 141 Y HN 0.317 8.708 8.280 0.186 0.000 0.458 142 H N -6.825 112.282 119.070 0.062 0.000 3.003 142 H HA 0.219 nan 4.556 nan 0.000 0.327 142 H C -2.025 173.310 175.328 0.012 0.000 1.353 142 H CA -1.996 54.090 56.048 0.063 0.000 1.142 142 H CB 2.041 31.860 29.762 0.096 0.000 1.864 142 H HN -0.617 7.412 8.280 -0.287 0.078 0.529 143 K N 0.594 121.138 120.400 0.241 0.000 2.383 143 K HA -0.063 nan 4.320 nan 0.000 0.286 143 K C -0.957 175.748 176.600 0.176 0.000 1.051 143 K CA 0.111 56.482 56.287 0.140 0.000 0.974 143 K CB 0.146 32.730 32.500 0.141 0.000 0.968 143 K HN -0.051 8.800 8.250 0.300 -0.421 0.475 144 c N 7.209 125.810 118.600 0.001 0.000 2.653 144 c HA 0.284 nan 4.570 nan 0.000 0.291 144 c C -1.178 172.901 174.090 -0.018 0.000 1.064 144 c CA -2.062 54.251 56.329 -0.027 0.000 1.469 144 c CB 0.880 43.250 42.510 -0.233 0.000 1.861 144 c HN 0.441 8.641 8.230 -0.050 0.000 0.434 145 D N 7.105 127.524 120.400 0.031 0.000 2.380 145 D HA -0.097 nan 4.640 nan 0.000 0.254 145 D C 0.744 177.032 176.300 -0.021 0.000 1.288 145 D CA -0.692 53.321 54.000 0.021 0.000 1.008 145 D CB 0.893 41.719 40.800 0.043 0.000 1.099 145 D HN 0.073 8.489 8.370 0.077 0.000 0.537 146 N N -0.613 118.081 118.700 -0.010 0.000 2.192 146 N HA -0.404 nan 4.740 nan 0.000 0.188 146 N C 2.060 177.531 175.510 -0.064 0.000 1.013 146 N CA 3.208 56.230 53.050 -0.046 0.000 0.863 146 N CB -0.289 38.205 38.487 0.011 0.000 0.990 146 N HN 0.255 8.983 8.380 0.019 -0.337 0.430 147 A N -0.191 122.618 122.820 -0.018 0.000 1.970 147 A HA -0.047 nan 4.320 nan 0.000 0.216 147 A C 1.904 179.490 177.584 0.004 0.000 1.170 147 A CA 2.649 54.683 52.037 -0.005 0.000 0.645 147 A CB -0.756 18.256 19.000 0.019 0.000 0.816 147 A HN -0.318 7.982 8.150 0.004 -0.148 0.447 148 c N -0.474 118.141 118.600 0.025 0.000 2.453 148 c HA -0.257 nan 4.570 nan 0.000 0.277 148 c C 2.238 176.306 174.090 -0.038 0.000 1.262 148 c CA 3.439 59.810 56.329 0.069 0.000 1.718 148 c CB -1.330 41.233 42.510 0.087 0.000 2.031 148 c HN -0.323 8.121 8.230 0.029 -0.197 0.480 149 I N 0.866 121.329 120.570 -0.179 0.000 2.208 149 I HA -0.479 nan 4.170 nan 0.000 0.245 149 I C 2.095 178.038 176.117 -0.290 0.000 1.097 149 I CA 2.616 63.712 61.300 -0.339 0.000 1.363 149 I CB -1.729 35.859 38.000 -0.687 0.000 1.051 149 I HN 0.310 8.416 8.210 -0.173 0.000 0.413 150 E N -0.440 119.641 120.200 -0.197 0.000 2.110 150 E HA -0.324 nan 4.350 nan 0.000 0.193 150 E C 2.629 179.169 176.600 -0.100 0.000 0.988 150 E CA 2.979 59.296 56.400 -0.139 0.000 0.804 150 E CB -0.514 29.144 29.700 -0.070 0.000 0.745 150 E HN -0.129 8.128 8.360 -0.172 0.000 0.458 151 S N -0.298 115.379 115.700 -0.039 0.000 2.406 151 S HA -0.213 nan 4.470 nan 0.000 0.228 151 S C 2.332 176.937 174.600 0.009 0.000 1.020 151 S CA 3.757 61.971 58.200 0.022 0.000 0.965 151 S CB -0.500 62.765 63.200 0.109 0.000 0.798 151 S HN -0.095 8.121 8.310 -0.022 0.081 0.488 152 I N 3.052 123.573 120.570 -0.083 0.000 2.202 152 I HA -0.453 nan 4.170 nan 0.000 0.242 152 I C 2.609 178.561 176.117 -0.274 0.000 1.091 152 I CA 3.593 64.763 61.300 -0.216 0.000 1.368 152 I CB -0.377 37.371 38.000 -0.420 0.000 1.058 152 I HN -0.310 7.839 8.210 -0.100 0.000 0.410 153 R N -0.234 120.016 120.500 -0.416 0.000 2.070 153 R HA -0.390 nan 4.340 nan 0.000 0.233 153 R C 1.546 177.756 176.300 -0.150 0.000 1.137 153 R CA 3.466 59.266 56.100 -0.499 0.000 0.945 153 R CB -0.155 29.839 30.300 -0.509 0.000 0.845 153 R HN -0.102 7.931 8.270 -0.395 0.000 0.430 154 N N -4.129 114.519 118.700 -0.086 0.000 2.501 154 N HA -0.087 nan 4.740 nan 0.000 0.195 154 N C 0.331 175.842 175.510 0.002 0.000 1.213 154 N CA -0.501 52.540 53.050 -0.016 0.000 0.864 154 N CB -0.374 38.108 38.487 -0.008 0.000 0.999 154 N HN -0.239 8.076 8.380 -0.108 0.000 0.454 155 G N -2.277 106.520 108.800 -0.005 0.000 2.176 155 G HA2 -0.354 nan 3.960 nan 0.000 0.252 155 G HA3 -0.354 nan 3.960 nan 0.000 0.252 155 G C 0.143 175.069 174.900 0.044 0.000 1.024 155 G CA 0.564 45.676 45.100 0.021 0.000 0.755 155 G HN -0.276 7.789 8.290 -0.042 0.200 0.507 156 T N -5.189 109.399 114.554 0.056 0.000 3.085 156 T HA 0.072 nan 4.350 nan 0.000 0.264 156 T C -0.146 174.619 174.700 0.107 0.000 1.019 156 T CA -1.522 60.615 62.100 0.062 0.000 0.910 156 T CB 0.630 69.518 68.868 0.035 0.000 1.059 156 T HN -0.205 8.199 8.240 0.045 -0.137 0.542 157 Y N 4.185 124.489 120.300 0.007 0.000 2.632 157 Y HA -0.271 nan 4.550 nan 0.000 0.329 157 Y C -1.066 174.887 175.900 0.090 0.000 1.174 157 Y CA 0.958 59.087 58.100 0.047 0.000 1.469 157 Y CB 0.652 39.116 38.460 0.007 0.000 1.242 157 Y HN -0.747 7.603 8.280 0.214 0.059 0.540 158 D N 7.243 127.466 120.400 -0.295 0.000 2.329 158 D HA 0.096 nan 4.640 nan 0.000 0.232 158 D C -0.284 175.735 176.300 -0.468 0.000 1.088 158 D CA -1.963 51.891 54.000 -0.243 0.000 0.835 158 D CB 1.332 42.007 40.800 -0.209 0.000 1.078 158 D HN 0.076 8.271 8.370 -0.292 0.000 0.495 159 H N 2.884 121.805 119.070 -0.248 0.000 2.423 159 H HA -0.157 nan 4.556 nan 0.000 0.297 159 H C 1.799 177.093 175.328 -0.056 0.000 1.075 159 H CA 2.185 58.197 56.048 -0.061 0.000 1.342 159 H CB 0.197 30.060 29.762 0.168 0.000 1.395 159 H HN 0.431 8.871 8.280 0.266 0.000 0.530 160 D N 0.207 120.039 120.400 -0.946 0.000 2.123 160 D HA -0.268 nan 4.640 nan 0.000 0.196 160 D C 2.422 178.461 176.300 -0.435 0.000 0.992 160 D CA 3.619 57.202 54.000 -0.695 0.000 0.833 160 D CB -0.351 40.155 40.800 -0.490 0.000 0.954 160 D HN 0.132 8.297 8.370 -0.789 -0.269 0.455 161 V N -1.555 118.064 119.914 -0.491 0.000 2.527 161 V HA -0.219 nan 4.120 nan 0.000 0.255 161 V C 1.096 176.720 176.094 -0.782 0.000 1.081 161 V CA 2.483 64.377 62.300 -0.676 0.000 1.092 161 V CB -0.525 30.724 31.823 -0.955 0.000 0.673 161 V HN 0.147 8.202 8.190 -0.468 -0.146 0.470 162 Y N -7.420 112.651 120.300 -0.382 0.000 2.588 162 Y HA 0.308 nan 4.550 nan 0.000 0.247 162 Y C 0.199 175.973 175.900 -0.209 0.000 1.157 162 Y CA -1.638 56.226 58.100 -0.394 0.000 1.215 162 Y CB 0.155 38.076 38.460 -0.898 0.000 1.245 162 Y HN -0.534 7.455 8.280 -0.248 0.143 0.534 163 R N 2.225 122.697 120.500 -0.045 0.000 2.083 163 R HA -0.456 nan 4.340 nan 0.000 0.237 163 R C 1.257 177.579 176.300 0.037 0.000 1.137 163 R CA 4.731 60.843 56.100 0.020 0.000 0.951 163 R CB -0.336 29.940 30.300 -0.040 0.000 0.851 163 R HN -0.224 7.826 8.270 -0.158 0.125 0.434 164 D N -2.685 117.716 120.400 0.003 0.000 2.144 164 D HA -0.234 nan 4.640 nan 0.000 0.200 164 D C 1.918 178.243 176.300 0.042 0.000 0.978 164 D CA 3.973 57.985 54.000 0.021 0.000 0.833 164 D CB -0.608 40.191 40.800 -0.001 0.000 0.961 164 D HN 0.225 8.572 8.370 -0.038 0.000 0.470 165 E N 1.193 121.422 120.200 0.047 0.000 2.051 165 E HA -0.293 nan 4.350 nan 0.000 0.192 165 E C 1.597 178.270 176.600 0.122 0.000 0.991 165 E CA 2.776 59.228 56.400 0.086 0.000 0.799 165 E CB -0.006 29.763 29.700 0.114 0.000 0.748 165 E HN -0.275 8.099 8.360 0.023 0.000 0.449 166 A N -0.191 122.722 122.820 0.154 0.000 1.858 166 A HA -0.242 nan 4.320 nan 0.000 0.216 166 A C 2.298 179.901 177.584 0.033 0.000 1.190 166 A CA 3.204 55.347 52.037 0.176 0.000 0.617 166 A CB -0.661 18.486 19.000 0.246 0.000 0.827 166 A HN 0.171 8.409 8.150 0.146 0.000 0.443 167 L N -2.465 118.771 121.223 0.021 0.000 2.131 167 L HA -0.518 nan 4.340 nan 0.000 0.210 167 L C 2.202 179.073 176.870 0.002 0.000 1.092 167 L CA 2.986 57.815 54.840 -0.018 0.000 0.759 167 L CB -0.701 41.414 42.059 0.093 0.000 0.903 167 L HN 0.397 8.556 8.230 0.061 0.107 0.435 168 N N -0.614 118.108 118.700 0.038 0.000 2.039 168 N HA -0.372 nan 4.740 nan 0.000 0.193 168 N C 2.061 177.588 175.510 0.028 0.000 1.044 168 N CA 3.652 56.732 53.050 0.050 0.000 0.847 168 N CB -0.080 38.439 38.487 0.055 0.000 1.030 168 N HN -0.138 8.273 8.380 0.050 0.000 0.422 169 N N -1.133 117.586 118.700 0.033 0.000 2.149 169 N HA -0.357 nan 4.740 nan 0.000 0.188 169 N C 1.183 176.666 175.510 -0.045 0.000 1.019 169 N CA 2.986 56.072 53.050 0.060 0.000 0.857 169 N CB 0.116 38.699 38.487 0.160 0.000 0.997 169 N HN -0.346 8.065 8.380 0.052 0.000 0.426 170 R N -2.676 117.647 120.500 -0.294 0.000 2.066 170 R HA -0.113 nan 4.340 nan 0.000 0.224 170 R C 1.292 177.261 176.300 -0.552 0.000 1.122 170 R CA 2.458 58.080 56.100 -0.796 0.000 0.974 170 R CB 0.701 30.311 30.300 -1.149 0.000 0.871 170 R HN -0.263 7.845 8.270 -0.226 0.026 0.435 171 F N -2.386 117.484 119.950 -0.133 0.000 2.304 171 F HA 0.057 nan 4.527 nan 0.000 0.267 171 F C 1.594 177.372 175.800 -0.038 0.000 1.062 171 F CA 0.806 58.758 58.000 -0.079 0.000 1.112 171 F CB -0.419 38.548 39.000 -0.055 0.000 1.118 171 F HN -0.217 7.965 8.300 -0.197 0.000 0.575 172 Q N -1.476 118.440 119.800 0.193 0.000 2.062 172 Q HA -0.447 nan 4.340 nan 0.000 0.216 172 Q C 2.310 178.359 176.000 0.082 0.000 1.052 172 Q CA 2.775 58.645 55.803 0.111 0.000 0.910 172 Q CB -0.040 28.747 28.738 0.082 0.000 1.043 172 Q HN -0.353 8.042 8.270 0.208 0.000 0.425 173 I N -3.453 117.158 120.570 0.068 0.000 4.792 173 I HA -0.456 nan 4.170 nan 0.000 0.050 173 I C 0.691 176.838 176.117 0.050 0.000 0.633 173 I CA 2.620 63.955 61.300 0.058 0.000 0.487 173 I CB -0.809 37.228 38.000 0.062 0.000 0.488 173 I HN -0.141 8.107 8.210 0.064 0.000 0.159 174 K N -1.638 118.791 120.400 0.049 0.000 2.769 174 K HA 0.220 nan 4.320 nan 0.000 0.155 174 K C -0.350 176.270 176.600 0.034 0.000 1.162 174 K CA -0.125 56.185 56.287 0.038 0.000 1.149 174 K CB 1.093 33.614 32.500 0.034 0.000 0.871 174 K HN 0.226 8.510 8.250 0.056 0.000 0.440 175 G N 0.000 108.824 108.800 0.040 0.000 5.446 175 G HA2 0.000 nan 3.960 nan 0.000 0.244 175 G HA3 0.000 nan 3.960 nan 0.000 0.244 175 G CA 0.000 45.119 45.100 0.031 0.000 0.502 175 G HN 0.000 8.320 8.290 0.049 0.000 0.925