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 1b56_1_A DATA FIRST_RESID 3 DATA SEQUENCE TVQQLEGRWR LVDSKGFDEY MKELGVGIAL RKMGAMAKPD CIITCDGKNL DATA SEQUENCE TIKTESTLKT TQFSCTLGEK FEETTADGRK TQTVCNFTDG ALVQHQEWDG DATA SEQUENCE KESTITRKLK DGKLVVEcVM NNVTcTRIYE KVE 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.388 174.700 -0.520 0.000 1.109 3 T CA 0.000 61.913 62.100 -0.311 0.000 1.349 3 T CB 0.000 68.767 68.868 -0.169 0.000 0.612 4 V N 2.918 122.206 119.914 -1.043 0.000 2.568 4 V HA -0.335 nan 4.120 nan 0.000 0.253 4 V C 1.089 177.052 176.094 -0.218 0.000 1.072 4 V CA 2.765 64.649 62.300 -0.693 0.000 1.084 4 V CB -0.165 31.280 31.823 -0.631 0.000 0.676 4 V HN 0.424 7.867 8.190 -1.245 0.000 0.469 5 Q N -2.098 117.590 119.800 -0.187 0.000 2.181 5 Q HA -0.323 nan 4.340 nan 0.000 0.205 5 Q C 2.513 178.510 176.000 -0.005 0.000 0.980 5 Q CA 3.284 59.042 55.803 -0.075 0.000 0.862 5 Q CB -0.541 28.154 28.738 -0.071 0.000 0.905 5 Q HN 0.461 8.556 8.270 -0.254 0.024 0.429 6 Q N -0.460 119.340 119.800 -0.000 0.000 2.508 6 Q HA -0.235 nan 4.340 nan 0.000 0.214 6 Q C 1.180 177.289 176.000 0.181 0.000 0.979 6 Q CA 2.196 58.047 55.803 0.081 0.000 0.911 6 Q CB -0.303 28.481 28.738 0.076 0.000 0.969 6 Q HN -0.359 7.731 8.270 -0.059 0.145 0.504 7 L N -3.361 117.957 121.223 0.159 0.000 2.585 7 L HA 0.086 nan 4.340 nan 0.000 0.226 7 L C -0.452 176.653 176.870 0.392 0.000 1.113 7 L CA -0.511 54.459 54.840 0.217 0.000 0.876 7 L CB 0.667 42.769 42.059 0.073 0.000 1.072 7 L HN -0.064 8.024 8.230 0.082 0.192 0.468 8 E N -0.838 119.508 120.200 0.243 0.000 2.413 8 E HA -0.196 nan 4.350 nan 0.000 0.263 8 E C 0.060 176.741 176.600 0.135 0.000 1.015 8 E CA 1.222 57.727 56.400 0.174 0.000 0.916 8 E CB 0.556 30.288 29.700 0.053 0.000 0.947 8 E HN -0.524 7.751 8.360 0.158 0.180 0.440 9 G N 2.754 111.574 108.800 0.033 0.000 2.347 9 G HA2 -0.239 nan 3.960 nan 0.000 0.477 9 G HA3 -0.239 nan 3.960 nan 0.000 0.477 9 G C -3.083 171.635 174.900 -0.303 0.000 1.349 9 G CA -0.616 44.337 45.100 -0.245 0.000 1.000 9 G HN 0.293 8.631 8.290 0.081 0.000 0.605 10 R N 0.075 120.342 120.500 -0.389 0.000 2.229 10 R HA 0.539 nan 4.340 nan 0.000 0.328 10 R C -1.309 174.783 176.300 -0.346 0.000 1.009 10 R CA -1.452 54.516 56.100 -0.219 0.000 0.864 10 R CB 1.441 31.666 30.300 -0.125 0.000 1.085 10 R HN 0.370 8.401 8.270 -0.399 0.000 0.453 11 W N 6.311 127.600 121.300 -0.018 0.000 2.689 11 W HA 0.596 nan 4.660 nan 0.000 0.340 11 W C -1.245 175.384 176.519 0.183 0.000 1.060 11 W CA -1.925 55.453 57.345 0.054 0.000 1.218 11 W CB 2.947 32.394 29.460 -0.022 0.000 1.410 11 W HN 0.811 9.049 8.180 0.285 0.113 0.528 12 R N -0.528 120.239 120.500 0.445 0.000 2.637 12 R HA 0.759 nan 4.340 nan 0.000 0.291 12 R C -1.582 174.852 176.300 0.223 0.000 0.963 12 R CA -1.688 54.601 56.100 0.315 0.000 0.901 12 R CB 2.479 32.862 30.300 0.137 0.000 1.160 12 R HN 1.004 9.404 8.270 0.403 0.111 0.457 13 L N 4.444 125.639 121.223 -0.047 0.000 2.418 13 L HA -0.012 nan 4.340 nan 0.000 0.274 13 L C -0.218 176.514 176.870 -0.230 0.000 1.135 13 L CA 1.162 55.702 54.840 -0.501 0.000 0.870 13 L CB 0.506 42.251 42.059 -0.522 0.000 1.154 13 L HN -0.269 8.000 8.230 0.064 0.000 0.462 14 V N 1.795 121.580 119.914 -0.214 0.000 3.523 14 V HA 0.407 nan 4.120 nan 0.000 0.255 14 V C -0.305 175.721 176.094 -0.112 0.000 1.226 14 V CA -0.126 62.111 62.300 -0.104 0.000 1.092 14 V CB 1.358 33.156 31.823 -0.041 0.000 0.817 14 V HN 0.948 8.961 8.190 -0.294 0.000 0.458 15 D N -1.596 118.704 120.400 -0.167 0.000 2.717 15 D HA 0.224 nan 4.640 nan 0.000 0.223 15 D C -2.755 173.447 176.300 -0.164 0.000 1.240 15 D CA 0.054 53.979 54.000 -0.126 0.000 0.801 15 D CB 3.177 43.931 40.800 -0.076 0.000 1.556 15 D HN -0.627 7.595 8.370 -0.247 0.000 0.462 16 S N 1.188 116.822 115.700 -0.109 0.000 2.548 16 S HA 0.589 nan 4.470 nan 0.000 0.286 16 S C -2.057 172.533 174.600 -0.018 0.000 1.098 16 S CA -1.487 56.656 58.200 -0.096 0.000 0.930 16 S CB 1.335 64.479 63.200 -0.092 0.000 1.070 16 S HN -0.011 8.257 8.310 -0.071 0.000 0.480 17 K N 4.949 125.356 120.400 0.011 0.000 2.571 17 K HA 0.175 nan 4.320 nan 0.000 0.252 17 K C -0.934 175.713 176.600 0.079 0.000 0.956 17 K CA 0.233 56.544 56.287 0.040 0.000 0.822 17 K CB 2.047 34.554 32.500 0.013 0.000 1.286 17 K HN 0.065 8.311 8.250 -0.005 0.000 0.439 18 G N 5.852 114.714 108.800 0.102 0.000 2.205 18 G HA2 -0.383 nan 3.960 nan 0.000 0.261 18 G HA3 -0.383 nan 3.960 nan 0.000 0.261 18 G C 0.240 175.260 174.900 0.201 0.000 0.980 18 G CA 1.292 46.464 45.100 0.121 0.000 0.632 18 G HN 0.492 8.835 8.290 0.090 0.000 0.533 19 F N 1.755 121.728 119.950 0.039 0.000 2.120 19 F HA -0.445 nan 4.527 nan 0.000 0.300 19 F C 0.267 176.140 175.800 0.122 0.000 1.095 19 F CA 3.341 61.385 58.000 0.074 0.000 1.249 19 F CB -0.196 38.828 39.000 0.040 0.000 0.995 19 F HN -0.130 8.259 8.300 0.302 0.091 0.480 20 D N -2.947 117.478 120.400 0.041 0.000 2.144 20 D HA -0.315 nan 4.640 nan 0.000 0.199 20 D C 2.271 178.546 176.300 -0.041 0.000 0.984 20 D CA 3.637 57.599 54.000 -0.064 0.000 0.834 20 D CB -0.320 40.479 40.800 -0.002 0.000 0.955 20 D HN 0.328 8.786 8.370 0.148 0.000 0.465 21 E N -0.547 119.673 120.200 0.033 0.000 2.106 21 E HA -0.280 nan 4.350 nan 0.000 0.192 21 E C 2.191 178.826 176.600 0.058 0.000 0.984 21 E CA 2.445 58.870 56.400 0.043 0.000 0.806 21 E CB -0.308 29.434 29.700 0.070 0.000 0.750 21 E HN -0.639 7.654 8.360 0.069 0.108 0.458 22 Y N 1.953 122.227 120.300 -0.044 0.000 2.089 22 Y HA -0.429 nan 4.550 nan 0.000 0.282 22 Y C 1.965 177.807 175.900 -0.097 0.000 1.139 22 Y CA 3.754 61.833 58.100 -0.034 0.000 1.123 22 Y CB -0.009 38.468 38.460 0.027 0.000 0.980 22 Y HN -0.376 8.033 8.280 0.216 0.000 0.493 23 M N -2.526 116.957 119.600 -0.195 0.000 2.106 23 M HA -0.647 nan 4.480 nan 0.000 0.259 23 M C 2.253 178.422 176.300 -0.217 0.000 1.068 23 M CA 4.375 59.496 55.300 -0.299 0.000 1.100 23 M CB -0.368 32.021 32.600 -0.351 0.000 1.351 23 M HN -0.116 8.088 8.290 -0.144 0.000 0.404 24 K N -1.429 118.883 120.400 -0.146 0.000 2.026 24 K HA -0.317 nan 4.320 nan 0.000 0.208 24 K C 2.474 179.014 176.600 -0.099 0.000 1.048 24 K CA 2.876 59.104 56.287 -0.097 0.000 0.929 24 K CB -0.304 32.162 32.500 -0.057 0.000 0.713 24 K HN -0.559 7.615 8.250 -0.127 0.000 0.439 25 E N -0.781 119.350 120.200 -0.115 0.000 2.118 25 E HA -0.227 nan 4.350 nan 0.000 0.195 25 E C 1.595 178.119 176.600 -0.126 0.000 0.992 25 E CA 2.188 58.524 56.400 -0.107 0.000 0.804 25 E CB -0.239 29.406 29.700 -0.093 0.000 0.741 25 E HN -0.414 7.690 8.360 -0.112 0.189 0.458 26 L N -5.307 115.784 121.223 -0.219 0.000 2.156 26 L HA -0.167 nan 4.340 nan 0.000 0.208 26 L C 0.870 177.712 176.870 -0.046 0.000 1.095 26 L CA 1.049 55.809 54.840 -0.133 0.000 0.770 26 L CB 0.615 42.511 42.059 -0.272 0.000 0.914 26 L HN -0.176 7.753 8.230 -0.318 0.110 0.439 27 G N -4.309 104.444 108.800 -0.077 0.000 2.154 27 G HA2 -0.278 nan 3.960 nan 0.000 0.186 27 G HA3 -0.278 nan 3.960 nan 0.000 0.186 27 G C 0.134 175.000 174.900 -0.057 0.000 1.000 27 G CA -0.635 44.437 45.100 -0.046 0.000 0.664 27 G HN -0.582 7.512 8.290 -0.113 0.128 0.513 28 V N 1.298 121.159 119.914 -0.089 0.000 2.655 28 V HA -0.045 nan 4.120 nan 0.000 0.300 28 V C 0.539 176.593 176.094 -0.067 0.000 1.044 28 V CA 0.954 63.202 62.300 -0.086 0.000 1.095 28 V CB 0.290 32.043 31.823 -0.117 0.000 0.952 28 V HN -0.489 7.630 8.190 -0.118 0.000 0.485 29 G N 3.609 112.380 108.800 -0.049 0.000 2.616 29 G HA2 0.074 nan 3.960 nan 0.000 0.268 29 G HA3 0.074 nan 3.960 nan 0.000 0.268 29 G C 0.684 175.562 174.900 -0.036 0.000 1.213 29 G CA -0.895 44.183 45.100 -0.037 0.000 0.926 29 G HN -0.217 8.045 8.290 -0.047 0.000 0.523 30 I N 0.017 120.571 120.570 -0.027 0.000 2.194 30 I HA -0.387 nan 4.170 nan 0.000 0.246 30 I C 2.130 178.238 176.117 -0.015 0.000 1.093 30 I CA 2.109 63.396 61.300 -0.022 0.000 1.355 30 I CB -0.949 37.042 38.000 -0.014 0.000 1.046 30 I HN 0.324 8.520 8.210 -0.024 0.000 0.413 31 A N -0.314 122.499 122.820 -0.012 0.000 1.869 31 A HA -0.261 nan 4.320 nan 0.000 0.218 31 A C 2.311 179.893 177.584 -0.003 0.000 1.203 31 A CA 3.102 55.136 52.037 -0.005 0.000 0.638 31 A CB -1.200 17.797 19.000 -0.005 0.000 0.831 31 A HN 0.123 8.265 8.150 -0.013 0.000 0.450 32 L N -2.641 118.575 121.223 -0.011 0.000 2.109 32 L HA -0.270 nan 4.340 nan 0.000 0.207 32 L C 2.372 179.231 176.870 -0.017 0.000 1.086 32 L CA 2.984 57.819 54.840 -0.008 0.000 0.760 32 L CB -0.577 41.471 42.059 -0.019 0.000 0.910 32 L HN -0.562 7.658 8.230 -0.018 0.000 0.437 33 R N -0.346 120.130 120.500 -0.040 0.000 2.105 33 R HA -0.397 nan 4.340 nan 0.000 0.239 33 R C 2.614 178.900 176.300 -0.022 0.000 1.135 33 R CA 3.711 59.773 56.100 -0.063 0.000 0.967 33 R CB -0.415 29.843 30.300 -0.070 0.000 0.861 33 R HN 0.251 8.438 8.270 -0.040 0.059 0.442 34 K N -0.812 119.586 120.400 -0.003 0.000 2.062 34 K HA -0.217 nan 4.320 nan 0.000 0.205 34 K C 2.251 178.873 176.600 0.036 0.000 1.051 34 K CA 2.152 58.449 56.287 0.016 0.000 0.941 34 K CB -0.510 31.997 32.500 0.011 0.000 0.719 34 K HN 0.230 8.355 8.250 -0.007 0.121 0.440 35 M N -0.081 119.541 119.600 0.037 0.000 2.065 35 M HA -0.369 nan 4.480 nan 0.000 0.259 35 M C 1.923 178.279 176.300 0.093 0.000 1.069 35 M CA 3.655 58.988 55.300 0.055 0.000 1.110 35 M CB -0.021 32.608 32.600 0.048 0.000 1.328 35 M HN -0.480 7.825 8.290 0.024 0.000 0.405 36 G N -2.991 105.880 108.800 0.118 0.000 2.421 36 G HA2 -0.386 nan 3.960 nan 0.000 0.216 36 G HA3 -0.386 nan 3.960 nan 0.000 0.216 36 G C 0.898 175.972 174.900 0.290 0.000 1.171 36 G CA 1.882 47.133 45.100 0.252 0.000 0.775 36 G HN 0.119 8.454 8.290 0.075 0.000 0.543 37 A N 0.762 123.690 122.820 0.179 0.000 2.070 37 A HA -0.163 nan 4.320 nan 0.000 0.220 37 A C 1.028 178.683 177.584 0.117 0.000 1.159 37 A CA 2.523 54.660 52.037 0.166 0.000 0.656 37 A CB -0.288 18.762 19.000 0.082 0.000 0.800 37 A HN -0.067 8.037 8.150 0.099 0.106 0.453 38 M N -7.891 111.765 119.600 0.093 0.000 2.292 38 M HA 0.256 nan 4.480 nan 0.000 0.286 38 M C -0.824 175.509 176.300 0.056 0.000 1.002 38 M CA -0.285 55.052 55.300 0.062 0.000 1.029 38 M CB 1.797 34.423 32.600 0.044 0.000 1.537 38 M HN -0.572 7.620 8.290 0.096 0.156 0.543 39 A N 1.042 123.907 122.820 0.075 0.000 2.363 39 A HA 0.126 nan 4.320 nan 0.000 0.270 39 A C -1.165 176.445 177.584 0.044 0.000 1.121 39 A CA 0.230 52.304 52.037 0.062 0.000 0.800 39 A CB 0.727 19.774 19.000 0.079 0.000 1.052 39 A HN -0.106 8.001 8.150 0.103 0.104 0.493 40 K N 4.148 124.566 120.400 0.030 0.000 2.459 40 K HA 0.335 nan 4.320 nan 0.000 0.218 40 K C -2.263 174.360 176.600 0.039 0.000 1.067 40 K CA -3.203 53.089 56.287 0.008 0.000 1.045 40 K CB -0.540 31.959 32.500 -0.001 0.000 1.623 40 K HN 0.214 8.484 8.250 0.034 0.000 0.509 41 P HA 0.058 nan 4.420 nan 0.000 0.274 41 P C -1.561 175.847 177.300 0.181 0.000 1.256 41 P CA -0.616 62.551 63.100 0.111 0.000 0.795 41 P CB 0.917 32.690 31.700 0.121 0.000 1.038 42 D N -1.329 119.162 120.400 0.151 0.000 2.185 42 D HA 0.493 nan 4.640 nan 0.000 0.247 42 D C -1.574 174.801 176.300 0.126 0.000 1.027 42 D CA -0.524 53.575 54.000 0.165 0.000 0.861 42 D CB 2.852 43.708 40.800 0.093 0.000 1.202 42 D HN 0.062 8.386 8.370 0.108 0.111 0.453 43 C N 4.358 123.721 119.300 0.104 0.000 2.321 43 C HA 0.779 nan 4.460 nan 0.000 0.323 43 C C -1.256 173.778 174.990 0.072 0.000 1.191 43 C CA -2.055 56.947 59.018 -0.027 0.000 1.455 43 C CB 0.310 27.832 27.740 -0.363 0.000 2.083 43 C HN 0.797 9.026 8.230 0.185 0.111 0.442 44 I N 10.733 131.320 120.570 0.027 0.000 2.315 44 I HA 0.530 nan 4.170 nan 0.000 0.291 44 I C -1.785 174.337 176.117 0.009 0.000 1.006 44 I CA -0.496 60.826 61.300 0.036 0.000 1.265 44 I CB 1.198 39.192 38.000 -0.011 0.000 1.387 44 I HN 1.027 9.231 8.210 -0.009 0.000 0.475 45 I N 8.615 129.229 120.570 0.074 0.000 2.406 45 I HA 0.607 nan 4.170 nan 0.000 0.290 45 I C -1.637 174.495 176.117 0.024 0.000 0.999 45 I CA -1.145 60.171 61.300 0.027 0.000 1.124 45 I CB 1.701 39.746 38.000 0.076 0.000 1.289 45 I HN 0.281 8.586 8.210 0.159 0.000 0.441 46 T N 3.626 118.164 114.554 -0.026 0.000 2.909 46 T HA 0.717 nan 4.350 nan 0.000 0.299 46 T C -1.741 172.936 174.700 -0.038 0.000 1.073 46 T CA -2.099 59.985 62.100 -0.027 0.000 0.999 46 T CB 2.676 71.521 68.868 -0.038 0.000 1.098 46 T HN 0.370 8.574 8.240 -0.060 0.000 0.477 47 C N -0.118 119.162 119.300 -0.034 0.000 2.707 47 C HA 0.839 nan 4.460 nan 0.000 0.313 47 C C -1.205 173.761 174.990 -0.040 0.000 1.209 47 C CA -2.312 56.682 59.018 -0.040 0.000 1.635 47 C CB 2.671 30.383 27.740 -0.046 0.000 2.206 47 C HN 0.485 9.046 8.230 -0.029 -0.349 0.485 48 D N 3.700 124.077 120.400 -0.039 0.000 2.330 48 D HA 0.259 nan 4.640 nan 0.000 0.249 48 D C 0.223 176.504 176.300 -0.032 0.000 1.306 48 D CA 0.290 54.269 54.000 -0.035 0.000 0.956 48 D CB 1.186 41.967 40.800 -0.033 0.000 1.261 48 D HN 0.495 8.735 8.370 -0.040 0.106 0.544 49 G N 3.406 112.186 108.800 -0.034 0.000 3.274 49 G HA2 -0.465 nan 3.960 nan 0.000 0.313 49 G HA3 -0.465 nan 3.960 nan 0.000 0.313 49 G C 0.302 175.183 174.900 -0.031 0.000 1.295 49 G CA 1.844 46.926 45.100 -0.030 0.000 1.004 49 G HN 0.366 8.634 8.290 -0.038 0.000 0.614 50 K N 2.875 123.262 120.400 -0.021 0.000 2.412 50 K HA 0.185 nan 4.320 nan 0.000 0.202 50 K C -1.145 175.447 176.600 -0.013 0.000 1.102 50 K CA -0.619 55.661 56.287 -0.011 0.000 1.027 50 K CB 1.700 34.200 32.500 -0.000 0.000 0.931 50 K HN -0.016 8.222 8.250 -0.020 0.000 0.557 51 N N 0.975 119.660 118.700 -0.025 0.000 2.530 51 N HA 0.235 nan 4.740 nan 0.000 0.273 51 N C -2.123 173.363 175.510 -0.040 0.000 1.173 51 N CA 1.363 54.391 53.050 -0.037 0.000 0.967 51 N CB 1.902 40.365 38.487 -0.040 0.000 1.109 51 N HN -0.394 7.971 8.380 -0.025 0.000 0.453 52 L N 4.201 125.394 121.223 -0.050 0.000 2.482 52 L HA 0.641 nan 4.340 nan 0.000 0.263 52 L C -2.712 174.096 176.870 -0.104 0.000 0.957 52 L CA -0.324 54.484 54.840 -0.053 0.000 0.836 52 L CB 4.419 46.473 42.059 -0.008 0.000 1.324 52 L HN 0.599 8.791 8.230 -0.063 0.000 0.406 53 T N 7.372 121.843 114.554 -0.139 0.000 2.841 53 T HA 0.743 nan 4.350 nan 0.000 0.283 53 T C -1.536 172.982 174.700 -0.303 0.000 1.000 53 T CA -0.523 61.437 62.100 -0.233 0.000 0.977 53 T CB 1.767 70.540 68.868 -0.159 0.000 0.979 53 T HN 0.593 8.770 8.240 -0.106 0.000 0.446 54 I N 4.845 125.083 120.570 -0.554 0.000 2.439 54 I HA 0.536 nan 4.170 nan 0.000 0.285 54 I C -2.421 173.457 176.117 -0.399 0.000 1.021 54 I CA -0.568 60.443 61.300 -0.481 0.000 1.091 54 I CB 2.245 39.881 38.000 -0.606 0.000 1.242 54 I HN 0.508 8.238 8.210 -0.800 0.000 0.439 55 K N 7.591 127.871 120.400 -0.200 0.000 2.323 55 K HA 0.613 nan 4.320 nan 0.000 0.259 55 K C -1.631 174.936 176.600 -0.056 0.000 0.947 55 K CA -1.852 54.367 56.287 -0.113 0.000 0.819 55 K CB 3.556 36.010 32.500 -0.077 0.000 1.109 55 K HN 0.840 8.996 8.250 -0.157 0.000 0.429 56 T N 9.620 124.164 114.554 -0.017 0.000 2.794 56 T HA 0.545 nan 4.350 nan 0.000 0.280 56 T C -1.412 173.308 174.700 0.034 0.000 0.987 56 T CA -0.242 61.871 62.100 0.021 0.000 0.993 56 T CB 1.262 70.160 68.868 0.050 0.000 0.939 56 T HN 0.838 8.958 8.240 -0.010 0.113 0.449 57 E N 6.799 127.026 120.200 0.044 0.000 2.256 57 E HA 0.700 nan 4.350 nan 0.000 0.268 57 E C -1.909 174.722 176.600 0.052 0.000 0.877 57 E CA -1.324 55.101 56.400 0.042 0.000 0.757 57 E CB 3.645 33.363 29.700 0.030 0.000 1.183 57 E HN 0.634 9.027 8.360 0.055 0.000 0.418 58 S N 3.663 119.391 115.700 0.047 0.000 2.587 58 S HA 0.227 nan 4.470 nan 0.000 0.269 58 S C -0.506 174.116 174.600 0.038 0.000 1.154 58 S CA -0.426 57.802 58.200 0.046 0.000 0.824 58 S CB 1.668 64.902 63.200 0.057 0.000 1.118 58 S HN -0.154 8.182 8.310 0.042 0.000 0.462 59 T N -2.878 111.696 114.554 0.033 0.000 2.812 59 T HA -0.113 nan 4.350 nan 0.000 0.264 59 T C 0.222 174.940 174.700 0.031 0.000 1.042 59 T CA 1.490 63.607 62.100 0.028 0.000 1.140 59 T CB -0.228 68.654 68.868 0.023 0.000 0.870 59 T HN 0.320 8.580 8.240 0.034 0.000 0.445 60 L N -0.272 120.973 121.223 0.036 0.000 2.376 60 L HA 0.084 nan 4.340 nan 0.000 0.219 60 L C 0.203 177.099 176.870 0.044 0.000 1.133 60 L CA 0.549 55.412 54.840 0.039 0.000 0.816 60 L CB 0.227 42.313 42.059 0.045 0.000 0.933 60 L HN -0.501 7.752 8.230 0.038 0.000 0.449 61 K N -2.882 117.546 120.400 0.048 0.000 2.610 61 K HA 0.095 nan 4.320 nan 0.000 0.267 61 K C -2.353 174.278 176.600 0.051 0.000 0.943 61 K CA -0.205 56.112 56.287 0.051 0.000 0.862 61 K CB 3.265 35.803 32.500 0.064 0.000 1.376 61 K HN -0.568 7.554 8.250 0.047 0.156 0.412 62 T N 4.542 119.124 114.554 0.046 0.000 2.965 62 T HA 0.477 nan 4.350 nan 0.000 0.306 62 T C -1.140 173.588 174.700 0.046 0.000 0.991 62 T CA -0.355 61.770 62.100 0.042 0.000 1.001 62 T CB 1.143 70.029 68.868 0.031 0.000 0.984 62 T HN 0.149 8.415 8.240 0.043 0.000 0.446 63 T N 7.830 122.416 114.554 0.054 0.000 2.916 63 T HA 0.465 nan 4.350 nan 0.000 0.292 63 T C -2.261 172.473 174.700 0.056 0.000 1.064 63 T CA -1.675 60.468 62.100 0.072 0.000 1.011 63 T CB 3.044 71.975 68.868 0.104 0.000 1.152 63 T HN 0.205 8.476 8.240 0.051 0.000 0.510 64 Q N 1.929 121.778 119.800 0.082 0.000 2.503 64 Q HA 0.609 nan 4.340 nan 0.000 0.268 64 Q C -2.193 173.876 176.000 0.115 0.000 0.982 64 Q CA 0.260 56.073 55.803 0.017 0.000 0.907 64 Q CB 3.352 32.080 28.738 -0.015 0.000 1.467 64 Q HN 0.283 8.628 8.270 0.125 0.000 0.394 65 F N -0.205 119.767 119.950 0.038 0.000 2.668 65 F HA 0.592 nan 4.527 nan 0.000 0.309 65 F C -2.754 173.025 175.800 -0.035 0.000 1.117 65 F CA -1.806 56.219 58.000 0.042 0.000 0.951 65 F CB 2.429 41.520 39.000 0.153 0.000 1.323 65 F HN 0.216 8.246 8.300 -0.449 0.000 0.451 66 S N 0.660 116.445 115.700 0.142 0.000 2.568 66 S HA 0.789 nan 4.470 nan 0.000 0.293 66 S C -1.010 173.447 174.600 -0.238 0.000 1.089 66 S CA -1.074 57.091 58.200 -0.057 0.000 0.945 66 S CB 2.446 65.598 63.200 -0.080 0.000 1.077 66 S HN 0.008 8.434 8.310 0.194 0.000 0.485 67 C N -0.900 118.239 119.300 -0.267 0.000 3.285 67 C HA 0.436 nan 4.460 nan 0.000 0.325 67 C C -1.952 172.933 174.990 -0.175 0.000 1.304 67 C CA -1.929 56.799 59.018 -0.483 0.000 1.319 67 C CB 3.866 31.182 27.740 -0.707 0.000 1.640 67 C HN 0.837 8.981 8.230 -0.143 0.000 0.477 68 T N 2.582 117.065 114.554 -0.120 0.000 2.795 68 T HA 0.516 nan 4.350 nan 0.000 0.282 68 T C -0.209 174.511 174.700 0.032 0.000 0.980 68 T CA 0.083 62.167 62.100 -0.026 0.000 1.012 68 T CB 0.966 69.828 68.868 -0.011 0.000 0.936 68 T HN 0.402 8.550 8.240 -0.154 0.000 0.457 69 L N 5.240 126.493 121.223 0.051 0.000 2.514 69 L HA -0.372 nan 4.340 nan 0.000 0.280 69 L C 1.281 178.202 176.870 0.085 0.000 1.223 69 L CA 0.891 55.784 54.840 0.089 0.000 0.864 69 L CB -0.441 41.673 42.059 0.093 0.000 1.118 69 L HN 0.269 8.519 8.230 0.034 0.000 0.494 70 G N 1.595 110.457 108.800 0.102 0.000 2.205 70 G HA2 -0.501 nan 3.960 nan 0.000 0.261 70 G HA3 -0.501 nan 3.960 nan 0.000 0.261 70 G C -1.099 173.858 174.900 0.095 0.000 0.980 70 G CA 0.315 45.467 45.100 0.086 0.000 0.632 70 G HN 0.426 8.790 8.290 0.122 0.000 0.533 71 E N 1.795 122.066 120.200 0.119 0.000 2.166 71 E HA 0.199 nan 4.350 nan 0.000 0.275 71 E C -1.389 175.350 176.600 0.232 0.000 0.941 71 E CA -1.572 54.908 56.400 0.134 0.000 0.784 71 E CB 2.007 31.767 29.700 0.099 0.000 1.115 71 E HN -0.427 7.927 8.360 0.121 0.079 0.399 72 K N 5.327 125.842 120.400 0.191 0.000 2.237 72 K HA 0.250 nan 4.320 nan 0.000 0.270 72 K C -0.795 175.976 176.600 0.286 0.000 1.015 72 K CA 0.314 56.715 56.287 0.191 0.000 0.949 72 K CB 0.831 33.381 32.500 0.085 0.000 0.976 72 K HN 0.270 8.600 8.250 0.134 0.000 0.472 73 F N 1.193 121.149 119.950 0.010 0.000 2.686 73 F HA 0.296 nan 4.527 nan 0.000 0.311 73 F C -2.675 173.113 175.800 -0.020 0.000 1.128 73 F CA -2.135 55.866 58.000 0.002 0.000 0.946 73 F CB 2.357 41.363 39.000 0.010 0.000 1.336 73 F HN 0.585 8.786 8.300 -0.165 0.000 0.457 74 E N 0.873 121.108 120.200 0.057 0.000 2.152 74 E HA 0.077 nan 4.350 nan 0.000 0.285 74 E C -1.501 175.068 176.600 -0.052 0.000 1.043 74 E CA -0.560 55.804 56.400 -0.060 0.000 0.839 74 E CB 0.455 30.166 29.700 0.018 0.000 1.069 74 E HN 0.137 8.626 8.360 0.215 0.000 0.399 75 E N 7.728 127.772 120.200 -0.259 0.000 2.166 75 E HA 0.279 nan 4.350 nan 0.000 0.275 75 E C -1.381 175.142 176.600 -0.127 0.000 0.941 75 E CA -1.205 55.075 56.400 -0.200 0.000 0.784 75 E CB 2.598 32.009 29.700 -0.482 0.000 1.115 75 E HN 0.488 8.531 8.360 -0.342 0.112 0.399 76 T N 8.748 123.283 114.554 -0.032 0.000 2.891 76 T HA 0.286 nan 4.350 nan 0.000 0.315 76 T C -0.150 174.533 174.700 -0.028 0.000 1.054 76 T CA -0.882 61.197 62.100 -0.035 0.000 0.958 76 T CB -0.963 67.910 68.868 0.009 0.000 1.008 76 T HN 0.490 8.753 8.240 0.038 0.000 0.521 77 T N 1.631 116.129 114.554 -0.094 0.000 2.900 77 T HA 0.154 nan 4.350 nan 0.000 0.307 77 T C 1.330 176.015 174.700 -0.026 0.000 1.065 77 T CA -1.521 60.536 62.100 -0.072 0.000 1.105 77 T CB 1.501 70.268 68.868 -0.168 0.000 0.979 77 T HN 0.029 8.179 8.240 -0.150 0.000 0.544 78 A N 2.604 125.439 122.820 0.024 0.000 1.986 78 A HA -0.367 nan 4.320 nan 0.000 0.220 78 A C 1.093 178.681 177.584 0.005 0.000 1.171 78 A CA 3.029 55.090 52.037 0.040 0.000 0.640 78 A CB -0.539 18.511 19.000 0.083 0.000 0.811 78 A HN 0.781 8.963 8.150 0.052 0.000 0.451 79 D N -7.799 112.581 120.400 -0.033 0.000 2.340 79 D HA -0.085 nan 4.640 nan 0.000 0.220 79 D C 0.941 177.192 176.300 -0.081 0.000 1.039 79 D CA -0.626 53.338 54.000 -0.059 0.000 0.866 79 D CB -0.399 40.348 40.800 -0.089 0.000 0.913 79 D HN -0.171 8.143 8.370 -0.047 0.027 0.523 80 G N 0.381 109.131 108.800 -0.083 0.000 2.144 80 G HA2 -0.375 nan 3.960 nan 0.000 0.218 80 G HA3 -0.375 nan 3.960 nan 0.000 0.218 80 G C -0.630 174.195 174.900 -0.125 0.000 0.988 80 G CA -0.094 44.957 45.100 -0.082 0.000 0.659 80 G HN 0.076 8.127 8.290 -0.073 0.196 0.522 81 R N 0.148 120.522 120.500 -0.209 0.000 2.410 81 R HA 0.085 nan 4.340 nan 0.000 0.288 81 R C -0.857 175.305 176.300 -0.231 0.000 1.051 81 R CA -0.715 55.204 56.100 -0.302 0.000 1.021 81 R CB 1.350 31.274 30.300 -0.628 0.000 1.032 81 R HN -0.105 8.034 8.270 -0.219 0.000 0.481 82 K N 1.799 122.100 120.400 -0.165 0.000 2.213 82 K HA 0.468 nan 4.320 nan 0.000 0.270 82 K C -0.716 175.817 176.600 -0.111 0.000 1.002 82 K CA -0.918 55.303 56.287 -0.109 0.000 0.868 82 K CB 1.181 33.653 32.500 -0.047 0.000 1.093 82 K HN 0.151 8.317 8.250 -0.140 0.000 0.454 83 T N 0.125 114.590 114.554 -0.149 0.000 2.901 83 T HA 0.321 nan 4.350 nan 0.000 0.293 83 T C -0.978 173.618 174.700 -0.174 0.000 1.084 83 T CA -1.961 60.071 62.100 -0.113 0.000 1.008 83 T CB 3.505 72.263 68.868 -0.184 0.000 1.170 83 T HN 0.564 8.695 8.240 -0.181 0.000 0.509 84 Q N 1.404 121.135 119.800 -0.116 0.000 2.509 84 Q HA 0.460 nan 4.340 nan 0.000 0.230 84 Q C -0.113 175.751 176.000 -0.228 0.000 1.089 84 Q CA -1.451 54.259 55.803 -0.156 0.000 0.901 84 Q CB -0.318 28.393 28.738 -0.045 0.000 1.208 84 Q HN 0.366 8.624 8.270 -0.021 0.000 0.529 85 T N 5.443 119.682 114.554 -0.526 0.000 2.907 85 T HA 0.554 nan 4.350 nan 0.000 0.284 85 T C -1.787 172.682 174.700 -0.386 0.000 1.004 85 T CA -0.363 61.393 62.100 -0.574 0.000 1.063 85 T CB 1.945 70.211 68.868 -1.003 0.000 0.992 85 T HN 0.407 8.201 8.240 -0.745 0.000 0.483 86 V N 1.785 121.686 119.914 -0.021 0.000 2.760 86 V HA 0.542 nan 4.120 nan 0.000 0.309 86 V C -1.701 174.532 176.094 0.231 0.000 1.077 86 V CA -1.138 61.271 62.300 0.182 0.000 0.910 86 V CB 3.654 35.560 31.823 0.139 0.000 1.008 86 V HN 0.367 8.561 8.190 0.008 0.000 0.424 87 C N 5.829 125.307 119.300 0.298 0.000 2.379 87 C HA 0.756 nan 4.460 nan 0.000 0.323 87 C C -1.763 173.339 174.990 0.187 0.000 1.262 87 C CA -1.250 57.918 59.018 0.251 0.000 1.581 87 C CB 2.089 30.017 27.740 0.313 0.000 2.221 87 C HN 0.691 9.119 8.230 0.330 0.000 0.497 88 N N 2.190 120.980 118.700 0.151 0.000 2.425 88 N HA 0.159 nan 4.740 nan 0.000 0.289 88 N C -2.085 173.503 175.510 0.130 0.000 1.074 88 N CA -0.364 52.765 53.050 0.133 0.000 0.905 88 N CB 4.447 42.985 38.487 0.085 0.000 1.586 88 N HN 0.151 8.614 8.380 0.138 0.000 0.490 89 F N 6.641 126.613 119.950 0.038 0.000 2.405 89 F HA 0.234 nan 4.527 nan 0.000 0.358 89 F C -1.293 174.518 175.800 0.019 0.000 1.151 89 F CA 0.073 58.088 58.000 0.026 0.000 1.161 89 F CB 0.233 39.246 39.000 0.021 0.000 1.245 89 F HN 0.280 8.755 8.300 0.293 0.000 0.545 90 T N 8.008 122.374 114.554 -0.312 0.000 2.906 90 T HA 0.287 nan 4.350 nan 0.000 0.295 90 T C -0.856 173.663 174.700 -0.301 0.000 1.061 90 T CA -0.584 61.401 62.100 -0.191 0.000 1.000 90 T CB 2.474 71.293 68.868 -0.082 0.000 1.103 90 T HN 0.084 8.062 8.240 -0.437 0.000 0.486 91 D N 3.805 124.107 120.400 -0.163 0.000 2.882 91 D HA -0.285 nan 4.640 nan 0.000 0.229 91 D C 0.089 176.280 176.300 -0.183 0.000 1.167 91 D CA 0.694 54.615 54.000 -0.131 0.000 0.759 91 D CB -1.632 39.106 40.800 -0.103 0.000 1.088 91 D HN 0.593 8.911 8.370 -0.085 0.000 0.425 92 G N -5.423 103.198 108.800 -0.299 0.000 2.141 92 G HA2 -0.313 nan 3.960 nan 0.000 0.242 92 G HA3 -0.313 nan 3.960 nan 0.000 0.242 92 G C -2.218 172.400 174.900 -0.470 0.000 0.982 92 G CA -0.078 44.876 45.100 -0.244 0.000 0.662 92 G HN 0.033 8.059 8.290 -0.360 0.049 0.527 93 A N -2.799 119.506 122.820 -0.858 0.000 2.556 93 A HA 0.828 nan 4.320 nan 0.000 0.294 93 A C -2.737 174.440 177.584 -0.678 0.000 1.091 93 A CA -1.287 50.405 52.037 -0.575 0.000 0.704 93 A CB 3.279 22.115 19.000 -0.273 0.000 1.300 93 A HN -0.326 7.141 8.150 -0.953 0.111 0.406 94 L N 0.860 121.952 121.223 -0.219 0.000 2.265 94 L HA 0.488 nan 4.340 nan 0.000 0.288 94 L C -1.760 175.097 176.870 -0.021 0.000 1.058 94 L CA -0.621 54.215 54.840 -0.005 0.000 0.809 94 L CB 1.799 43.946 42.059 0.146 0.000 1.179 94 L HN 0.246 8.410 8.230 -0.111 0.000 0.429 95 V N 7.521 127.438 119.914 0.005 0.000 2.384 95 V HA 0.373 nan 4.120 nan 0.000 0.287 95 V C -1.963 174.193 176.094 0.103 0.000 1.020 95 V CA -1.454 60.866 62.300 0.033 0.000 0.850 95 V CB 0.556 32.383 31.823 0.006 0.000 0.987 95 V HN 0.483 8.682 8.190 0.016 0.000 0.436 96 Q N 7.829 127.698 119.800 0.116 0.000 2.509 96 Q HA 0.367 nan 4.340 nan 0.000 0.236 96 Q C -1.396 174.679 176.000 0.126 0.000 1.073 96 Q CA -1.668 54.217 55.803 0.136 0.000 0.867 96 Q CB 1.234 30.057 28.738 0.140 0.000 1.181 96 Q HN 0.790 9.114 8.270 0.090 0.000 0.526 97 H N 7.717 126.807 119.070 0.033 0.000 2.620 97 H HA 0.313 nan 4.556 nan 0.000 0.313 97 H C -1.862 173.466 175.328 -0.001 0.000 1.075 97 H CA -0.368 55.697 56.048 0.028 0.000 1.397 97 H CB 1.958 31.735 29.762 0.025 0.000 1.446 97 H HN 0.488 8.899 8.280 0.219 0.000 0.493 98 Q N 6.821 126.448 119.800 -0.288 0.000 2.301 98 Q HA 0.346 nan 4.340 nan 0.000 0.267 98 Q C -1.628 174.286 176.000 -0.144 0.000 1.035 98 Q CA -1.430 54.278 55.803 -0.159 0.000 0.856 98 Q CB 3.354 32.067 28.738 -0.042 0.000 1.337 98 Q HN 0.794 8.858 8.270 -0.344 0.000 0.450 99 E N -0.112 120.120 120.200 0.052 0.000 2.291 99 E HA 0.675 nan 4.350 nan 0.000 0.276 99 E C -1.829 174.921 176.600 0.250 0.000 0.896 99 E CA -0.704 55.745 56.400 0.081 0.000 0.774 99 E CB 3.693 33.401 29.700 0.013 0.000 1.227 99 E HN 0.277 8.658 8.360 0.035 0.000 0.413 100 W N 2.694 123.934 121.300 -0.101 0.000 3.571 100 W HA 0.307 nan 4.660 nan 0.000 0.294 100 W C -1.957 174.523 176.519 -0.065 0.000 1.257 100 W CA -0.210 57.086 57.345 -0.082 0.000 1.206 100 W CB 1.875 31.282 29.460 -0.089 0.000 1.325 100 W HN 0.746 8.814 8.180 -0.187 0.000 0.546 101 D N 2.366 122.708 120.400 -0.097 0.000 2.733 101 D HA -0.470 nan 4.640 nan 0.000 0.232 101 D C 0.505 176.620 176.300 -0.310 0.000 1.161 101 D CA 1.317 55.208 54.000 -0.181 0.000 0.653 101 D CB -1.580 39.159 40.800 -0.102 0.000 1.052 101 D HN 0.654 9.066 8.370 0.069 0.000 0.424 102 G N -6.429 102.202 108.800 -0.281 0.000 2.205 102 G HA2 -0.515 nan 3.960 nan 0.000 0.261 102 G HA3 -0.515 nan 3.960 nan 0.000 0.261 102 G C -0.184 174.495 174.900 -0.370 0.000 0.980 102 G CA 0.119 45.064 45.100 -0.257 0.000 0.632 102 G HN 0.199 8.334 8.290 -0.220 0.023 0.533 103 K N 0.545 120.540 120.400 -0.674 0.000 2.095 103 K HA 0.359 nan 4.320 nan 0.000 0.252 103 K C -1.541 174.577 176.600 -0.804 0.000 0.977 103 K CA -1.373 54.398 56.287 -0.860 0.000 0.900 103 K CB 1.489 33.136 32.500 -1.423 0.000 1.060 103 K HN -0.040 7.508 8.250 -0.838 0.198 0.449 104 E N -0.752 119.137 120.200 -0.518 0.000 2.416 104 E HA 0.736 nan 4.350 nan 0.000 0.273 104 E C -1.845 174.722 176.600 -0.056 0.000 0.935 104 E CA -1.273 54.972 56.400 -0.259 0.000 0.784 104 E CB 4.148 33.760 29.700 -0.147 0.000 1.301 104 E HN 0.259 8.359 8.360 -0.433 0.000 0.454 105 S N -1.050 114.657 115.700 0.012 0.000 2.565 105 S HA 0.447 nan 4.470 nan 0.000 0.274 105 S C -2.515 172.118 174.600 0.055 0.000 1.144 105 S CA -0.022 58.271 58.200 0.156 0.000 0.849 105 S CB 2.164 65.587 63.200 0.372 0.000 1.103 105 S HN -0.011 8.186 8.310 -0.188 0.000 0.455 106 T N 2.076 116.705 114.554 0.125 0.000 2.952 106 T HA 0.734 nan 4.350 nan 0.000 0.305 106 T C -2.123 172.624 174.700 0.079 0.000 1.064 106 T CA -1.152 61.013 62.100 0.107 0.000 1.008 106 T CB 2.466 71.441 68.868 0.178 0.000 1.078 106 T HN 0.287 8.631 8.240 0.174 0.000 0.459 107 I N 4.905 125.512 120.570 0.061 0.000 2.404 107 I HA 0.788 nan 4.170 nan 0.000 0.293 107 I C -1.168 174.960 176.117 0.019 0.000 0.992 107 I CA -2.013 59.298 61.300 0.018 0.000 1.149 107 I CB 1.076 39.096 38.000 0.034 0.000 1.315 107 I HN 0.273 8.529 8.210 0.076 0.000 0.446 108 T N 9.525 124.070 114.554 -0.014 0.000 2.792 108 T HA 0.623 nan 4.350 nan 0.000 0.280 108 T C -1.637 173.030 174.700 -0.054 0.000 0.990 108 T CA -0.791 61.292 62.100 -0.029 0.000 0.960 108 T CB 1.237 70.084 68.868 -0.035 0.000 0.939 108 T HN 1.149 9.260 8.240 -0.032 0.110 0.439 109 R N 5.909 126.371 120.500 -0.064 0.000 2.393 109 R HA 0.863 nan 4.340 nan 0.000 0.315 109 R C -1.792 174.447 176.300 -0.102 0.000 0.952 109 R CA -1.179 54.860 56.100 -0.103 0.000 0.842 109 R CB 2.235 32.460 30.300 -0.124 0.000 1.163 109 R HN 0.836 9.076 8.270 -0.049 0.000 0.450 110 K N 1.042 121.372 120.400 -0.116 0.000 2.508 110 K HA 0.617 nan 4.320 nan 0.000 0.260 110 K C -2.633 173.905 176.600 -0.103 0.000 0.949 110 K CA -1.802 54.434 56.287 -0.086 0.000 0.834 110 K CB 3.705 36.160 32.500 -0.075 0.000 1.365 110 K HN 0.792 8.966 8.250 -0.127 0.000 0.437 111 L N 0.543 121.737 121.223 -0.049 0.000 2.305 111 L HA 0.407 nan 4.340 nan 0.000 0.281 111 L C -0.470 176.400 176.870 -0.001 0.000 1.085 111 L CA -0.465 54.354 54.840 -0.035 0.000 0.813 111 L CB -0.096 41.989 42.059 0.045 0.000 1.157 111 L HN 0.548 8.779 8.230 0.002 0.000 0.436 112 K N 5.708 126.111 120.400 0.006 0.000 2.588 112 K HA 0.187 nan 4.320 nan 0.000 0.250 112 K C -1.160 175.463 176.600 0.038 0.000 0.972 112 K CA -0.268 56.030 56.287 0.019 0.000 0.821 112 K CB 2.470 34.970 32.500 0.001 0.000 1.249 112 K HN 0.821 9.072 8.250 0.000 0.000 0.442 113 D N 3.356 123.782 120.400 0.044 0.000 2.837 113 D HA -0.277 nan 4.640 nan 0.000 0.230 113 D C 0.202 176.546 176.300 0.073 0.000 1.152 113 D CA 1.330 55.359 54.000 0.049 0.000 0.736 113 D CB -1.099 39.723 40.800 0.037 0.000 1.084 113 D HN 0.745 9.139 8.370 0.040 0.000 0.429 114 G N -4.760 104.100 108.800 0.100 0.000 2.241 114 G HA2 -0.434 nan 3.960 nan 0.000 0.244 114 G HA3 -0.434 nan 3.960 nan 0.000 0.244 114 G C -1.379 173.670 174.900 0.248 0.000 0.998 114 G CA 0.100 45.289 45.100 0.148 0.000 0.621 114 G HN 0.039 8.360 8.290 0.094 0.026 0.519 115 K N -1.231 119.282 120.400 0.190 0.000 2.281 115 K HA 0.757 nan 4.320 nan 0.000 0.242 115 K C -2.140 174.457 176.600 -0.004 0.000 0.971 115 K CA -2.942 53.481 56.287 0.227 0.000 0.834 115 K CB 2.751 35.353 32.500 0.170 0.000 1.181 115 K HN -0.485 7.676 8.250 0.119 0.161 0.435 116 L N 1.886 122.958 121.223 -0.252 0.000 2.281 116 L HA 0.396 nan 4.340 nan 0.000 0.285 116 L C -1.890 174.873 176.870 -0.178 0.000 1.074 116 L CA -0.422 54.088 54.840 -0.550 0.000 0.817 116 L CB 0.709 42.008 42.059 -1.266 0.000 1.168 116 L HN 0.346 8.537 8.230 -0.065 0.000 0.434 117 V N 8.910 128.738 119.914 -0.142 0.000 2.334 117 V HA 0.448 nan 4.120 nan 0.000 0.281 117 V C -1.235 174.817 176.094 -0.070 0.000 1.016 117 V CA -1.079 61.185 62.300 -0.060 0.000 0.832 117 V CB 0.852 32.647 31.823 -0.047 0.000 0.999 117 V HN 1.005 9.088 8.190 -0.178 0.000 0.439 118 V N 9.172 129.071 119.914 -0.025 0.000 2.394 118 V HA 0.484 nan 4.120 nan 0.000 0.282 118 V C -1.334 174.728 176.094 -0.053 0.000 1.031 118 V CA -1.373 60.902 62.300 -0.042 0.000 0.881 118 V CB 0.539 32.366 31.823 0.006 0.000 0.982 118 V HN 1.007 9.215 8.190 0.030 0.000 0.451 119 E N 5.878 126.039 120.200 -0.064 0.000 2.234 119 E HA 0.718 nan 4.350 nan 0.000 0.266 119 E C -1.685 174.855 176.600 -0.101 0.000 0.877 119 E CA -2.084 54.272 56.400 -0.073 0.000 0.758 119 E CB 3.302 32.972 29.700 -0.050 0.000 1.170 119 E HN 0.887 9.100 8.360 -0.062 0.110 0.415 120 c N 0.216 118.707 118.600 -0.181 0.000 2.493 120 c HA 1.073 nan 4.570 nan 0.000 0.326 120 c C -1.922 172.042 174.090 -0.210 0.000 1.200 120 c CA -2.866 53.283 56.329 -0.300 0.000 1.739 120 c CB 1.923 43.989 42.510 -0.740 0.000 2.300 120 c HN 0.252 8.375 8.230 -0.179 0.000 0.500 121 V N 2.615 122.520 119.914 -0.015 0.000 2.888 121 V HA 0.861 nan 4.120 nan 0.000 0.309 121 V C -3.149 173.121 176.094 0.294 0.000 1.114 121 V CA -1.353 61.031 62.300 0.139 0.000 0.940 121 V CB 4.073 35.945 31.823 0.082 0.000 1.021 121 V HN 0.493 8.699 8.190 0.026 0.000 0.426 122 M N 8.704 128.479 119.600 0.293 0.000 2.265 122 M HA 0.314 nan 4.480 nan 0.000 0.262 122 M C -2.022 174.347 176.300 0.115 0.000 1.026 122 M CA 0.743 56.166 55.300 0.205 0.000 0.987 122 M CB 2.565 35.285 32.600 0.200 0.000 1.937 122 M HN 0.602 9.054 8.290 0.270 0.000 0.481 123 N N 6.796 125.533 118.700 0.061 0.000 2.705 123 N HA -0.374 nan 4.740 nan 0.000 0.255 123 N C -1.337 174.199 175.510 0.043 0.000 1.008 123 N CA 1.259 54.328 53.050 0.031 0.000 0.742 123 N CB -1.742 36.748 38.487 0.005 0.000 0.906 123 N HN 0.918 9.332 8.380 0.056 0.000 0.541 124 N N -9.998 108.734 118.700 0.054 0.000 2.961 124 N HA -0.533 nan 4.740 nan 0.000 0.223 124 N C -1.046 174.503 175.510 0.065 0.000 0.866 124 N CA 1.403 54.483 53.050 0.050 0.000 1.030 124 N CB -0.913 37.593 38.487 0.032 0.000 1.037 124 N HN -0.050 8.365 8.380 0.059 0.000 0.608 125 V N 1.188 121.156 119.914 0.090 0.000 2.432 125 V HA 0.152 nan 4.120 nan 0.000 0.271 125 V C -0.602 175.591 176.094 0.166 0.000 1.046 125 V CA 0.639 63.008 62.300 0.114 0.000 0.945 125 V CB -0.336 31.558 31.823 0.119 0.000 0.992 125 V HN -0.307 7.743 8.190 0.092 0.195 0.471 126 T N 2.972 117.597 114.554 0.119 0.000 2.883 126 T HA 0.713 nan 4.350 nan 0.000 0.284 126 T C -1.433 173.304 174.700 0.061 0.000 1.041 126 T CA -2.533 59.614 62.100 0.079 0.000 1.007 126 T CB 2.738 71.628 68.868 0.037 0.000 1.220 126 T HN 0.035 8.331 8.240 0.094 0.000 0.552 127 c N -2.198 116.396 118.600 -0.010 0.000 3.239 127 c HA 0.635 nan 4.570 nan 0.000 0.317 127 c C -1.386 172.687 174.090 -0.029 0.000 1.310 127 c CA -1.748 54.587 56.329 0.011 0.000 1.371 127 c CB 2.791 45.323 42.510 0.036 0.000 1.714 127 c HN 0.010 8.209 8.230 -0.052 0.000 0.473 128 T N 4.340 118.881 114.554 -0.022 0.000 3.170 128 T HA 0.340 nan 4.350 nan 0.000 0.315 128 T C -1.265 173.394 174.700 -0.069 0.000 0.967 128 T CA 0.342 62.417 62.100 -0.043 0.000 1.024 128 T CB 0.813 69.665 68.868 -0.027 0.000 1.018 128 T HN 0.833 8.965 8.240 0.001 0.109 0.449 129 R N 4.801 125.244 120.500 -0.095 0.000 2.445 129 R HA 0.675 nan 4.340 nan 0.000 0.308 129 R C -1.502 174.731 176.300 -0.111 0.000 0.961 129 R CA -2.299 53.702 56.100 -0.165 0.000 0.862 129 R CB 2.370 32.542 30.300 -0.213 0.000 1.144 129 R HN 0.864 9.091 8.270 -0.072 0.000 0.447 130 I N 2.935 123.397 120.570 -0.181 0.000 2.404 130 I HA 0.672 nan 4.170 nan 0.000 0.293 130 I C -1.573 174.451 176.117 -0.154 0.000 0.992 130 I CA -2.603 58.648 61.300 -0.083 0.000 1.149 130 I CB 0.924 38.892 38.000 -0.053 0.000 1.315 130 I HN 0.730 8.687 8.210 -0.242 0.108 0.446 131 Y N 5.433 125.722 120.300 -0.018 0.000 2.391 131 Y HA 0.383 nan 4.550 nan 0.000 0.341 131 Y C -1.800 174.260 175.900 0.267 0.000 0.965 131 Y CA -1.724 56.430 58.100 0.090 0.000 1.067 131 Y CB 3.374 41.868 38.460 0.058 0.000 1.199 131 Y HN 1.048 9.343 8.280 0.191 0.099 0.450 132 E N 1.034 121.483 120.200 0.416 0.000 2.179 132 E HA 0.436 nan 4.350 nan 0.000 0.275 132 E C -1.297 175.483 176.600 0.300 0.000 0.945 132 E CA -2.493 54.124 56.400 0.363 0.000 0.792 132 E CB 2.600 32.400 29.700 0.167 0.000 1.125 132 E HN 0.709 9.255 8.360 0.310 0.000 0.397 133 K N 3.348 123.784 120.400 0.059 0.000 2.448 133 K HA -0.061 nan 4.320 nan 0.000 0.278 133 K C -0.173 176.293 176.600 -0.223 0.000 1.009 133 K CA 0.926 56.944 56.287 -0.447 0.000 0.995 133 K CB 0.623 32.698 32.500 -0.708 0.000 0.917 133 K HN 0.369 8.708 8.250 0.147 0.000 0.481 134 V N 7.680 127.447 119.914 -0.245 0.000 2.385 134 V HA 0.015 nan 4.120 nan 0.000 0.269 134 V C -1.022 174.985 176.094 -0.145 0.000 1.043 134 V CA -0.262 61.957 62.300 -0.134 0.000 0.906 134 V CB -0.867 30.904 31.823 -0.087 0.000 0.995 134 V HN 0.606 8.575 8.190 -0.369 0.000 0.467 135 E N 0.000 120.140 120.200 -0.101 0.000 2.725 135 E HA 0.000 nan 4.350 nan 0.000 0.291 135 E CA 0.000 56.348 56.400 -0.086 0.000 0.976 135 E CB 0.000 29.654 29.700 -0.076 0.000 0.812 135 E HN 0.000 8.313 8.360 -0.079 0.000 0.440