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 3q90_1_A DATA FIRST_RESID 7 DATA SEQUENCE SPLLVGREFV RQYYTLLNQA PDMLHRFYGK NSSYVXXXXX XXXXXADAVY DATA SEQUENCE GQKEIHRKVM SQNFTNCHTK IRHVDAHATL NDGVVVQVMG LLSNNNQALR DATA SEQUENCE RFMQTFVLAP EGSVANKFYV HNDIFRYQDE V 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.559 174.600 -0.068 0.000 1.055 7 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 7 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 8 P HA -0.009 nan 4.420 nan 0.000 0.215 8 P C 1.703 178.897 177.300 -0.176 0.000 1.153 8 P CA 0.590 63.601 63.100 -0.149 0.000 0.853 8 P CB 0.042 31.670 31.700 -0.120 0.000 0.788 9 L N -0.900 120.230 121.223 -0.155 0.000 2.093 9 L HA -0.103 4.237 4.340 0.000 0.000 0.208 9 L C 2.136 178.936 176.870 -0.117 0.000 1.085 9 L CA 1.573 56.321 54.840 -0.154 0.000 0.755 9 L CB -1.412 40.563 42.059 -0.140 0.000 0.904 9 L HN -0.135 nan 8.230 nan 0.000 0.435 10 L N -1.421 119.747 121.223 -0.091 0.000 2.017 10 L HA -0.131 4.209 4.340 0.000 0.000 0.208 10 L C 2.348 179.169 176.870 -0.081 0.000 1.073 10 L CA 1.778 56.579 54.840 -0.066 0.000 0.745 10 L CB -0.668 41.367 42.059 -0.040 0.000 0.894 10 L HN 0.083 nan 8.230 nan 0.000 0.432 11 V N 0.359 120.196 119.914 -0.128 0.000 2.255 11 V HA -0.261 3.859 4.120 0.000 0.000 0.247 11 V C 2.609 178.596 176.094 -0.179 0.000 1.051 11 V CA 1.985 64.165 62.300 -0.199 0.000 1.018 11 V CB -1.699 29.872 31.823 -0.420 0.000 0.641 11 V HN 0.654 nan 8.190 nan 0.000 0.445 12 G N -0.889 107.800 108.800 -0.186 0.000 2.433 12 G HA2 -0.283 3.677 3.960 0.000 0.000 0.216 12 G HA3 -0.283 3.677 3.960 0.000 0.000 0.216 12 G C 1.750 176.617 174.900 -0.055 0.000 1.186 12 G CA 0.915 45.938 45.100 -0.128 0.000 0.779 12 G HN 0.382 nan 8.290 nan 0.000 0.543 13 R N 0.075 120.532 120.500 -0.073 0.000 2.092 13 R HA -0.070 4.270 4.340 0.000 0.000 0.231 13 R C 2.493 178.767 176.300 -0.043 0.000 1.119 13 R CA 1.589 57.656 56.100 -0.055 0.000 0.970 13 R CB -0.175 30.088 30.300 -0.062 0.000 0.864 13 R HN 0.369 nan 8.270 nan 0.000 0.440 14 E N 0.080 120.259 120.200 -0.034 0.000 2.077 14 E HA -0.199 4.151 4.350 0.000 0.000 0.193 14 E C 1.566 178.148 176.600 -0.031 0.000 0.989 14 E CA 1.311 57.700 56.400 -0.018 0.000 0.800 14 E CB -0.427 29.273 29.700 -0.000 0.000 0.746 14 E HN 0.321 nan 8.360 nan 0.000 0.452 15 F N 0.131 119.973 119.950 -0.180 0.000 2.102 15 F HA -0.169 4.359 4.527 0.000 0.000 0.298 15 F C 1.990 177.607 175.800 -0.306 0.000 1.105 15 F CA 1.457 59.281 58.000 -0.293 0.000 1.239 15 F CB -0.628 38.100 39.000 -0.453 0.000 0.991 15 F HN -0.059 nan 8.300 nan 0.000 0.474 16 V N 1.401 121.012 119.914 -0.505 0.000 2.332 16 V HA -0.319 3.802 4.120 0.000 0.000 0.248 16 V C 2.685 178.709 176.094 -0.117 0.000 1.055 16 V CA 2.346 64.421 62.300 -0.375 0.000 1.038 16 V CB -0.854 30.973 31.823 0.008 0.000 0.651 16 V HN 0.383 nan 8.190 nan 0.000 0.450 17 R N -0.310 120.146 120.500 -0.072 0.000 2.073 17 R HA -0.220 4.121 4.340 0.000 0.000 0.234 17 R C 2.415 178.697 176.300 -0.032 0.000 1.134 17 R CA 2.022 58.123 56.100 0.003 0.000 0.952 17 R CB -0.222 30.077 30.300 -0.000 0.000 0.850 17 R HN 0.598 nan 8.270 nan 0.000 0.433 18 Q N -1.014 118.721 119.800 -0.108 0.000 2.084 18 Q HA -0.236 4.104 4.340 0.000 0.000 0.202 18 Q C 1.877 177.835 176.000 -0.070 0.000 0.978 18 Q CA 2.030 57.809 55.803 -0.040 0.000 0.844 18 Q CB -0.277 28.493 28.738 0.054 0.000 0.898 18 Q HN 0.440 nan 8.270 nan 0.000 0.426 19 Y N -0.234 119.708 120.300 -0.597 0.000 2.089 19 Y HA -0.298 4.253 4.550 0.000 0.000 0.282 19 Y C 1.640 177.264 175.900 -0.459 0.000 1.139 19 Y CA 1.703 59.362 58.100 -0.736 0.000 1.123 19 Y CB -0.183 37.349 38.460 -1.547 0.000 0.980 19 Y HN 0.087 nan 8.280 nan 0.000 0.493 20 Y N -0.670 119.634 120.300 0.007 0.000 2.509 20 Y HA -0.117 4.433 4.550 0.000 0.000 0.293 20 Y C 2.529 178.395 175.900 -0.056 0.000 1.133 20 Y CA 1.399 59.493 58.100 -0.010 0.000 1.283 20 Y CB -0.799 37.719 38.460 0.097 0.000 1.001 20 Y HN 0.088 nan 8.280 nan 0.000 0.555 21 T N 0.093 114.685 114.554 0.063 0.000 2.812 21 T HA -0.130 4.220 4.350 0.000 0.000 0.264 21 T C 1.911 176.599 174.700 -0.019 0.000 1.042 21 T CA 1.035 63.157 62.100 0.036 0.000 1.140 21 T CB -0.463 68.426 68.868 0.035 0.000 0.870 21 T HN 0.157 nan 8.240 nan 0.000 0.445 22 L N 1.069 122.258 121.223 -0.057 0.000 2.093 22 L HA 0.132 4.472 4.340 0.000 0.000 0.208 22 L C 2.080 178.856 176.870 -0.156 0.000 1.085 22 L CA 1.237 56.025 54.840 -0.088 0.000 0.755 22 L CB -0.794 41.227 42.059 -0.064 0.000 0.904 22 L HN 0.137 nan 8.230 nan 0.000 0.435 23 L N 0.099 121.162 121.223 -0.266 0.000 2.079 23 L HA -0.257 4.083 4.340 0.000 0.000 0.210 23 L C 2.372 179.126 176.870 -0.194 0.000 1.081 23 L CA 1.954 56.578 54.840 -0.360 0.000 0.752 23 L CB -0.992 40.768 42.059 -0.497 0.000 0.896 23 L HN 0.565 nan 8.230 nan 0.000 0.433 24 N N -1.098 117.544 118.700 -0.096 0.000 2.173 24 N HA -0.174 4.566 4.740 0.000 0.000 0.184 24 N C 1.741 177.234 175.510 -0.027 0.000 1.025 24 N CA 1.460 54.483 53.050 -0.046 0.000 0.852 24 N CB 0.032 38.520 38.487 0.002 0.000 0.998 24 N HN 0.558 nan 8.380 nan 0.000 0.427 25 Q N -0.330 119.455 119.800 -0.025 0.000 2.096 25 Q HA 0.145 4.485 4.340 0.000 0.000 0.197 25 Q C 0.150 176.140 176.000 -0.016 0.000 0.964 25 Q CA 1.084 56.879 55.803 -0.013 0.000 0.838 25 Q CB 0.287 29.018 28.738 -0.011 0.000 0.906 25 Q HN 0.402 nan 8.270 nan 0.000 0.444 26 A N 0.626 123.427 122.820 -0.033 0.000 3.277 26 A HA 0.239 4.559 4.320 0.000 0.000 0.281 26 A C -2.297 175.269 177.584 -0.030 0.000 1.179 26 A CA -0.850 51.175 52.037 -0.021 0.000 0.879 26 A CB 0.507 19.493 19.000 -0.025 0.000 1.374 26 A HN -0.050 nan 8.150 nan 0.000 0.590 27 P HA -0.153 nan 4.420 nan 0.000 0.225 27 P C 0.740 178.076 177.300 0.060 0.000 1.148 27 P CA 1.425 64.506 63.100 -0.031 0.000 0.779 27 P CB 0.041 31.750 31.700 0.015 0.000 0.780 28 D N -0.749 119.714 120.400 0.105 0.000 2.378 28 D HA -0.124 4.517 4.640 0.000 0.000 0.222 28 D C 1.429 177.912 176.300 0.305 0.000 0.980 28 D CA 0.798 54.945 54.000 0.245 0.000 0.907 28 D CB -0.629 40.288 40.800 0.194 0.000 0.899 28 D HN 0.268 nan 8.370 nan 0.000 0.527 29 M N -0.600 119.053 119.600 0.088 0.000 2.333 29 M HA 0.146 4.626 4.480 0.000 0.000 0.257 29 M C 1.528 177.642 176.300 -0.310 0.000 1.078 29 M CA -0.332 54.892 55.300 -0.126 0.000 1.005 29 M CB 0.578 33.083 32.600 -0.159 0.000 1.444 29 M HN -0.089 nan 8.290 nan 0.000 0.496 30 L N 1.334 122.505 121.223 -0.088 0.000 2.127 30 L HA -0.236 4.104 4.340 0.000 0.000 0.211 30 L C 2.856 179.813 176.870 0.146 0.000 1.089 30 L CA 1.866 56.700 54.840 -0.009 0.000 0.757 30 L CB -0.649 41.446 42.059 0.059 0.000 0.899 30 L HN 0.451 nan 8.230 nan 0.000 0.434 31 H N 0.135 119.331 119.070 0.210 0.000 2.492 31 H HA -0.238 4.318 4.556 0.000 0.000 0.296 31 H C 1.965 177.439 175.328 0.242 0.000 1.095 31 H CA 1.393 57.610 56.048 0.283 0.000 1.281 31 H CB -0.651 29.184 29.762 0.122 0.000 1.374 31 H HN 0.547 nan 8.280 nan 0.000 0.545 32 R N 0.221 120.396 120.500 -0.543 0.000 2.241 32 R HA -0.080 4.261 4.340 0.000 0.000 0.224 32 R C 1.114 177.309 176.300 -0.175 0.000 1.101 32 R CA 1.296 57.165 56.100 -0.385 0.000 0.995 32 R CB -0.737 29.240 30.300 -0.539 0.000 0.870 32 R HN 0.150 nan 8.270 nan 0.000 0.463 33 F N -0.128 119.815 119.950 -0.012 0.000 2.558 33 F HA 0.170 4.697 4.527 0.000 0.000 0.298 33 F C 0.193 175.889 175.800 -0.173 0.000 1.119 33 F CA -0.074 57.844 58.000 -0.136 0.000 1.451 33 F CB -0.112 38.721 39.000 -0.278 0.000 1.091 33 F HN -0.114 nan 8.300 nan 0.000 0.563 34 Y N -0.865 119.646 120.300 0.352 0.000 2.496 34 Y HA 0.645 5.195 4.550 0.000 0.000 0.331 34 Y C 0.821 176.836 175.900 0.191 0.000 1.140 34 Y CA -1.196 57.101 58.100 0.329 0.000 1.166 34 Y CB 0.822 39.449 38.460 0.277 0.000 1.249 34 Y HN -0.178 nan 8.280 nan 0.000 0.479 35 G N 0.163 109.141 108.800 0.297 0.000 2.932 35 G HA2 0.314 4.274 3.960 0.000 0.000 0.283 35 G HA3 0.314 4.274 3.960 0.000 0.000 0.283 35 G C 0.152 175.101 174.900 0.081 0.000 1.336 35 G CA -0.955 44.150 45.100 0.008 0.000 1.056 35 G HN 0.717 nan 8.290 nan 0.000 0.522 36 K N -1.023 119.386 120.400 0.015 0.000 2.152 36 K HA -0.062 4.258 4.320 0.000 0.000 0.206 36 K C 0.846 177.500 176.600 0.091 0.000 1.048 36 K CA 1.577 57.895 56.287 0.050 0.000 0.933 36 K CB -0.028 32.483 32.500 0.019 0.000 0.721 36 K HN 0.237 nan 8.250 nan 0.000 0.447 37 N N 0.775 119.530 118.700 0.092 0.000 2.230 37 N HA 0.076 4.816 4.740 0.000 0.000 0.202 37 N C -0.618 174.925 175.510 0.055 0.000 1.119 37 N CA 0.009 53.121 53.050 0.104 0.000 0.851 37 N CB 0.782 39.348 38.487 0.132 0.000 0.990 37 N HN 0.092 nan 8.380 nan 0.000 0.497 38 S N 0.180 115.955 115.700 0.124 0.000 2.572 38 S HA 0.145 4.615 4.470 0.000 0.000 0.279 38 S C 0.459 175.158 174.600 0.166 0.000 1.341 38 S CA -0.230 58.053 58.200 0.138 0.000 1.043 38 S CB 1.187 64.644 63.200 0.429 0.000 0.887 38 S HN 0.146 nan 8.310 nan 0.000 0.516 39 S N 1.916 117.676 115.700 0.101 0.000 2.478 39 S HA 0.546 5.016 4.470 0.000 0.000 0.312 39 S C -1.448 173.180 174.600 0.046 0.000 1.094 39 S CA -0.637 57.521 58.200 -0.070 0.000 1.081 39 S CB 0.456 63.663 63.200 0.012 0.000 1.007 39 S HN 0.635 nan 8.310 nan 0.000 0.475 40 Y N 5.342 125.519 120.300 -0.204 0.000 2.326 40 Y HA 0.650 5.200 4.550 0.000 0.000 0.329 40 Y C -0.953 174.873 175.900 -0.123 0.000 0.973 40 Y CA -0.433 57.599 58.100 -0.113 0.000 1.162 40 Y CB 0.964 39.294 38.460 -0.215 0.000 1.147 40 Y HN 0.526 nan 8.280 nan 0.000 0.456 53 D N 1.600 122.014 120.400 0.024 0.000 2.283 53 D HA 0.531 5.172 4.640 0.000 0.000 0.248 53 D C 0.657 176.957 176.300 -0.000 0.000 1.072 53 D CA 0.274 54.290 54.000 0.028 0.000 0.929 53 D CB 1.962 42.790 40.800 0.046 0.000 1.182 53 D HN 0.844 nan 8.370 nan 0.000 0.433 54 A N 1.085 123.888 122.820 -0.027 0.000 2.425 54 A HA 0.406 4.726 4.320 0.000 0.000 0.249 54 A C 0.229 177.651 177.584 -0.271 0.000 1.084 54 A CA -0.487 51.439 52.037 -0.185 0.000 0.781 54 A CB 0.447 19.274 19.000 -0.289 0.000 1.019 54 A HN 0.386 nan 8.150 nan 0.000 0.490 55 V N 0.028 119.746 119.914 -0.327 0.000 2.715 55 V HA 0.835 4.955 4.120 0.000 0.000 0.310 55 V C -1.107 174.700 176.094 -0.479 0.000 1.054 55 V CA -0.892 61.264 62.300 -0.240 0.000 0.928 55 V CB 1.140 32.923 31.823 -0.067 0.000 1.007 55 V HN 0.703 nan 8.190 nan 0.000 0.437 56 Y N 1.767 122.086 120.300 0.031 0.000 2.462 56 Y HA 0.842 5.392 4.550 0.000 0.000 0.346 56 Y C 0.777 176.687 175.900 0.016 0.000 0.976 56 Y CA 0.202 58.320 58.100 0.030 0.000 1.044 56 Y CB 2.049 40.529 38.460 0.032 0.000 1.230 56 Y HN 1.447 nan 8.280 nan 0.000 0.455 57 G N 1.985 110.893 108.800 0.180 0.000 2.787 57 G HA2 -0.221 3.739 3.960 0.000 0.000 0.685 57 G HA3 -0.221 3.739 3.960 0.000 0.000 0.685 57 G C 0.292 175.236 174.900 0.074 0.000 1.437 57 G CA -0.238 44.939 45.100 0.127 0.000 0.872 57 G HN 0.693 nan 8.290 nan 0.000 0.566 58 Q N -0.024 119.836 119.800 0.101 0.000 2.077 58 Q HA -0.195 4.145 4.340 0.000 0.000 0.206 58 Q C 2.722 178.740 176.000 0.030 0.000 0.989 58 Q CA 2.005 57.873 55.803 0.108 0.000 0.853 58 Q CB -0.113 28.707 28.738 0.137 0.000 0.907 58 Q HN 0.660 nan 8.270 nan 0.000 0.418 59 K N 0.327 120.729 120.400 0.004 0.000 2.009 59 K HA -0.201 4.119 4.320 0.000 0.000 0.210 59 K C 1.882 178.484 176.600 0.003 0.000 1.049 59 K CA 1.402 57.680 56.287 -0.014 0.000 0.929 59 K CB 0.147 32.640 32.500 -0.012 0.000 0.714 59 K HN 0.077 nan 8.250 nan 0.000 0.440 60 E N 0.560 120.757 120.200 -0.006 0.000 2.107 60 E HA -0.102 4.248 4.350 0.000 0.000 0.191 60 E C 2.096 178.633 176.600 -0.104 0.000 0.982 60 E CA 0.795 57.177 56.400 -0.029 0.000 0.809 60 E CB -0.092 29.612 29.700 0.006 0.000 0.756 60 E HN 0.421 nan 8.360 nan 0.000 0.459 61 I N 0.556 121.029 120.570 -0.162 0.000 2.226 61 I HA -0.290 3.880 4.170 0.000 0.000 0.245 61 I C 2.563 178.480 176.117 -0.333 0.000 1.100 61 I CA 1.237 62.297 61.300 -0.399 0.000 1.374 61 I CB -0.313 37.333 38.000 -0.591 0.000 1.057 61 I HN 0.131 nan 8.210 nan 0.000 0.413 62 H N 1.248 120.188 119.070 -0.217 0.000 2.319 62 H HA -0.223 4.333 4.556 0.000 0.000 0.299 62 H C 2.386 177.633 175.328 -0.135 0.000 1.092 62 H CA 2.094 58.056 56.048 -0.143 0.000 1.302 62 H CB -0.102 29.550 29.762 -0.183 0.000 1.373 62 H HN 0.085 nan 8.280 nan 0.000 0.497 63 R N 0.073 120.470 120.500 -0.172 0.000 2.083 63 R HA -0.183 4.157 4.340 0.000 0.000 0.237 63 R C 2.245 178.426 176.300 -0.198 0.000 1.137 63 R CA 2.019 58.003 56.100 -0.193 0.000 0.951 63 R CB -0.143 30.106 30.300 -0.084 0.000 0.851 63 R HN 0.204 nan 8.270 nan 0.000 0.434 64 K N -0.033 120.256 120.400 -0.185 0.000 2.026 64 K HA -0.078 4.242 4.320 0.000 0.000 0.208 64 K C 1.830 178.341 176.600 -0.148 0.000 1.048 64 K CA 1.671 57.871 56.287 -0.146 0.000 0.929 64 K CB -0.325 32.098 32.500 -0.128 0.000 0.713 64 K HN 0.077 nan 8.250 nan 0.000 0.439 65 V N 0.927 120.700 119.914 -0.235 0.000 2.287 65 V HA -0.296 3.824 4.120 0.000 0.000 0.248 65 V C 2.384 178.445 176.094 -0.054 0.000 1.053 65 V CA 1.889 64.158 62.300 -0.052 0.000 1.027 65 V CB -0.478 31.297 31.823 -0.079 0.000 0.646 65 V HN 0.378 nan 8.190 nan 0.000 0.447 66 M N 0.733 120.203 119.600 -0.217 0.000 2.159 66 M HA -0.113 4.367 4.480 0.000 0.000 0.263 66 M C 2.506 178.713 176.300 -0.155 0.000 1.063 66 M CA 2.191 57.368 55.300 -0.205 0.000 1.110 66 M CB -1.564 30.837 32.600 -0.332 0.000 1.374 66 M HN 0.659 nan 8.290 nan 0.000 0.411 67 S N -0.189 115.419 115.700 -0.154 0.000 2.474 67 S HA -0.142 4.328 4.470 0.000 0.000 0.235 67 S C 1.649 176.147 174.600 -0.169 0.000 0.997 67 S CA 0.792 58.913 58.200 -0.131 0.000 0.949 67 S CB -0.426 62.714 63.200 -0.101 0.000 0.766 67 S HN 0.606 nan 8.310 nan 0.000 0.517 68 Q N 0.913 120.562 119.800 -0.251 0.000 2.451 68 Q HA 0.189 4.529 4.340 0.000 0.000 0.206 68 Q C -0.440 175.240 176.000 -0.532 0.000 0.947 68 Q CA -0.022 55.509 55.803 -0.453 0.000 0.937 68 Q CB -0.366 27.926 28.738 -0.744 0.000 1.025 68 Q HN 0.734 nan 8.270 nan 0.000 0.511 69 N N 0.514 119.020 118.700 -0.324 0.000 2.688 69 N HA -0.186 4.554 4.740 0.000 0.000 0.258 69 N C -1.345 174.049 175.510 -0.193 0.000 1.016 69 N CA -0.284 52.648 53.050 -0.195 0.000 0.747 69 N CB -0.978 37.422 38.487 -0.144 0.000 0.895 69 N HN 0.143 nan 8.380 nan 0.000 0.543 70 F N 0.708 120.627 119.950 -0.051 0.000 2.541 70 F HA 0.216 4.743 4.527 0.000 0.000 0.378 70 F C 1.335 177.103 175.800 -0.053 0.000 1.068 70 F CA 0.233 58.200 58.000 -0.053 0.000 1.199 70 F CB 1.192 40.155 39.000 -0.062 0.000 1.091 70 F HN -0.025 nan 8.300 nan 0.000 0.555 71 T N 4.265 118.883 114.554 0.106 0.000 3.071 71 T HA 0.266 4.616 4.350 0.000 0.000 0.311 71 T C -0.397 174.293 174.700 -0.016 0.000 1.042 71 T CA -0.775 61.346 62.100 0.035 0.000 1.028 71 T CB 0.206 69.082 68.868 0.013 0.000 1.068 71 T HN 0.585 nan 8.240 nan 0.000 0.451 72 N N 1.811 120.477 118.700 -0.056 0.000 2.727 72 N HA -0.152 4.588 4.740 0.000 0.000 0.249 72 N C -0.005 175.213 175.510 -0.488 0.000 1.048 72 N CA 0.582 53.520 53.050 -0.186 0.000 0.714 72 N CB -2.073 36.361 38.487 -0.088 0.000 0.959 72 N HN 0.660 nan 8.380 nan 0.000 0.544 73 C N 1.471 120.616 119.300 -0.259 0.000 2.634 73 C HA 0.052 4.512 4.460 0.000 0.000 0.418 73 C C 0.811 175.605 174.990 -0.328 0.000 1.373 73 C CA -0.138 58.760 59.018 -0.200 0.000 1.756 73 C CB -0.522 27.203 27.740 -0.025 0.000 2.589 73 C HN 0.274 nan 8.230 nan 0.000 0.602 74 H N 1.812 120.949 119.070 0.111 0.000 2.538 74 H HA 0.533 5.089 4.556 0.000 0.000 0.353 74 H C -0.377 175.020 175.328 0.115 0.000 1.109 74 H CA -0.284 55.822 56.048 0.097 0.000 1.192 74 H CB 1.776 31.587 29.762 0.080 0.000 1.555 74 H HN 0.531 nan 8.280 nan 0.000 0.518 75 T N 2.170 116.854 114.554 0.216 0.000 2.916 75 T HA 0.312 4.662 4.350 0.000 0.000 0.298 75 T C -0.244 174.515 174.700 0.098 0.000 1.031 75 T CA -0.941 61.246 62.100 0.146 0.000 0.993 75 T CB 2.215 71.119 68.868 0.060 0.000 1.045 75 T HN 0.435 nan 8.240 nan 0.000 0.454 76 K N 3.341 123.792 120.400 0.085 0.000 2.483 76 K HA 0.463 4.783 4.320 0.000 0.000 0.256 76 K C -0.835 175.752 176.600 -0.021 0.000 0.961 76 K CA -0.740 55.567 56.287 0.033 0.000 0.873 76 K CB 0.505 33.027 32.500 0.037 0.000 1.107 76 K HN 0.370 nan 8.250 nan 0.000 0.432 77 I N 5.517 126.058 120.570 -0.047 0.000 2.312 77 I HA 0.188 4.358 4.170 0.000 0.000 0.291 77 I C 1.233 177.312 176.117 -0.064 0.000 1.031 77 I CA -0.252 60.994 61.300 -0.091 0.000 1.293 77 I CB 1.031 38.986 38.000 -0.074 0.000 1.403 77 I HN 0.672 nan 8.210 nan 0.000 0.484 78 R N 3.356 123.803 120.500 -0.088 0.000 2.112 78 R HA 0.071 4.411 4.340 0.000 0.000 0.216 78 R C 0.175 176.507 176.300 0.053 0.000 1.080 78 R CA 0.688 56.768 56.100 -0.033 0.000 0.996 78 R CB -0.162 30.102 30.300 -0.060 0.000 0.902 78 R HN 0.651 nan 8.270 nan 0.000 0.449 79 H N -1.388 117.624 119.070 -0.096 0.000 3.079 79 H HA 0.436 4.992 4.556 0.000 0.000 0.356 79 H C -1.781 173.519 175.328 -0.046 0.000 1.221 79 H CA -0.600 55.410 56.048 -0.063 0.000 1.185 79 H CB 1.624 31.350 29.762 -0.060 0.000 1.882 79 H HN -0.251 nan 8.280 nan 0.000 0.543 80 V N 4.395 123.859 119.914 -0.750 0.000 2.531 80 V HA 0.333 4.453 4.120 0.000 0.000 0.301 80 V C -0.801 174.902 176.094 -0.651 0.000 1.034 80 V CA -0.794 61.219 62.300 -0.477 0.000 0.865 80 V CB 1.759 33.451 31.823 -0.218 0.000 0.995 80 V HN 0.772 nan 8.190 nan 0.000 0.424 81 D N 3.604 123.815 120.400 -0.316 0.000 2.278 81 D HA 0.767 5.407 4.640 0.000 0.000 0.245 81 D C -0.381 175.835 176.300 -0.140 0.000 1.052 81 D CA -0.047 53.863 54.000 -0.150 0.000 0.834 81 D CB 2.461 43.317 40.800 0.093 0.000 1.194 81 D HN 0.751 nan 8.370 nan 0.000 0.481 82 A N 3.095 125.729 122.820 -0.310 0.000 2.408 82 A HA 0.536 4.856 4.320 0.000 0.000 0.295 82 A C -1.193 176.086 177.584 -0.509 0.000 1.040 82 A CA -0.682 51.194 52.037 -0.269 0.000 0.707 82 A CB 1.391 20.269 19.000 -0.204 0.000 1.235 82 A HN 0.574 nan 8.150 nan 0.000 0.418 83 H N 0.885 119.926 119.070 -0.048 0.000 2.821 83 H HA 0.648 5.204 4.556 0.000 0.000 0.373 83 H C 0.252 175.554 175.328 -0.044 0.000 1.165 83 H CA -0.077 55.949 56.048 -0.037 0.000 1.154 83 H CB 2.230 31.980 29.762 -0.020 0.000 1.765 83 H HN 0.930 nan 8.280 nan 0.000 0.549 84 A N 1.875 124.746 122.820 0.086 0.000 2.477 84 A HA 0.340 4.660 4.320 0.000 0.000 0.246 84 A C 0.721 178.337 177.584 0.052 0.000 1.078 84 A CA 0.528 52.593 52.037 0.046 0.000 0.770 84 A CB 0.273 19.299 19.000 0.044 0.000 1.011 84 A HN 0.658 nan 8.150 nan 0.000 0.494 85 T N 1.467 116.040 114.554 0.031 0.000 2.633 85 T HA 0.562 4.912 4.350 0.000 0.000 0.262 85 T C 0.043 174.750 174.700 0.013 0.000 0.920 85 T CA -0.725 61.387 62.100 0.020 0.000 1.062 85 T CB 0.080 68.955 68.868 0.011 0.000 1.390 85 T HN 0.538 nan 8.240 nan 0.000 0.549 86 L N 2.152 123.375 121.223 0.001 0.000 2.529 86 L HA 0.100 4.440 4.340 0.000 0.000 0.287 86 L C 0.519 177.386 176.870 -0.005 0.000 1.241 86 L CA 0.100 54.937 54.840 -0.005 0.000 0.857 86 L CB -0.363 41.686 42.059 -0.016 0.000 1.113 86 L HN 0.823 nan 8.230 nan 0.000 0.504 87 N N 1.872 120.570 118.700 -0.003 0.000 2.699 87 N HA -0.229 4.511 4.740 0.000 0.000 0.256 87 N C -0.248 175.268 175.510 0.010 0.000 0.993 87 N CA 1.149 54.197 53.050 -0.003 0.000 0.759 87 N CB -1.149 37.328 38.487 -0.016 0.000 0.906 87 N HN 0.700 nan 8.380 nan 0.000 0.541 88 D N -3.892 116.525 120.400 0.029 0.000 3.012 88 D HA -0.169 4.471 4.640 0.000 0.000 0.222 88 D C 0.905 177.290 176.300 0.142 0.000 1.167 88 D CA 1.651 55.690 54.000 0.065 0.000 0.854 88 D CB -1.253 39.569 40.800 0.036 0.000 1.107 88 D HN 0.670 nan 8.370 nan 0.000 0.421 89 G N -0.752 108.104 108.800 0.094 0.000 2.580 89 G HA2 0.525 4.485 3.960 0.000 0.000 0.278 89 G HA3 0.525 4.485 3.960 0.000 0.000 0.278 89 G C -0.096 174.830 174.900 0.043 0.000 1.212 89 G CA -0.331 44.831 45.100 0.104 0.000 0.939 89 G HN 0.141 nan 8.290 nan 0.000 0.513 90 V N -0.145 119.730 119.914 -0.065 0.000 2.531 90 V HA 0.434 4.554 4.120 0.000 0.000 0.301 90 V C -0.271 175.757 176.094 -0.110 0.000 1.034 90 V CA -0.806 61.408 62.300 -0.144 0.000 0.865 90 V CB 1.472 33.091 31.823 -0.341 0.000 0.995 90 V HN 0.572 nan 8.190 nan 0.000 0.424 91 V N 6.637 126.529 119.914 -0.036 0.000 2.427 91 V HA 0.701 4.821 4.120 0.000 0.000 0.286 91 V C -0.549 175.557 176.094 0.020 0.000 1.034 91 V CA -0.024 62.278 62.300 0.004 0.000 0.893 91 V CB 1.870 33.714 31.823 0.035 0.000 0.982 91 V HN 0.661 nan 8.190 nan 0.000 0.452 92 V N 6.747 126.695 119.914 0.057 0.000 2.540 92 V HA 0.508 4.628 4.120 0.000 0.000 0.302 92 V C -0.378 175.795 176.094 0.132 0.000 1.035 92 V CA -0.563 61.793 62.300 0.093 0.000 0.873 92 V CB 1.604 33.515 31.823 0.146 0.000 0.992 92 V HN 0.946 nan 8.190 nan 0.000 0.428 93 Q N 3.286 123.137 119.800 0.086 0.000 2.333 93 Q HA 0.704 5.044 4.340 0.000 0.000 0.268 93 Q C -1.749 174.281 176.000 0.049 0.000 1.007 93 Q CA -0.416 55.424 55.803 0.061 0.000 0.810 93 Q CB 2.140 30.905 28.738 0.045 0.000 1.264 93 Q HN 0.621 nan 8.270 nan 0.000 0.452 94 V N 5.049 125.006 119.914 0.072 0.000 2.513 94 V HA 0.536 4.657 4.120 0.000 0.000 0.299 94 V C -0.288 175.734 176.094 -0.120 0.000 1.035 94 V CA -0.590 61.741 62.300 0.052 0.000 0.889 94 V CB 1.753 33.758 31.823 0.303 0.000 0.988 94 V HN 0.882 nan 8.190 nan 0.000 0.440 95 M N 3.587 123.054 119.600 -0.223 0.000 2.259 95 M HA 0.798 5.279 4.480 0.000 0.000 0.304 95 M C 0.212 176.176 176.300 -0.559 0.000 1.019 95 M CA -0.081 54.978 55.300 -0.402 0.000 0.922 95 M CB 2.162 34.654 32.600 -0.180 0.000 1.600 95 M HN 0.884 nan 8.290 nan 0.000 0.433 96 G N 2.257 110.443 108.800 -1.023 0.000 2.494 96 G HA2 0.729 4.689 3.960 0.000 0.000 0.308 96 G HA3 0.729 4.689 3.960 0.000 0.000 0.308 96 G C -2.379 172.190 174.900 -0.552 0.000 1.263 96 G CA -0.771 43.903 45.100 -0.711 0.000 0.840 96 G HN 0.486 nan 8.290 nan 0.000 0.479 97 L N 0.099 121.314 121.223 -0.013 0.000 2.365 97 L HA 0.797 5.137 4.340 0.000 0.000 0.273 97 L C -0.545 176.616 176.870 0.484 0.000 1.000 97 L CA -0.565 54.436 54.840 0.268 0.000 0.819 97 L CB 2.149 44.292 42.059 0.141 0.000 1.284 97 L HN 0.582 nan 8.230 nan 0.000 0.418 98 L N 1.540 123.103 121.223 0.566 0.000 2.408 98 L HA 0.785 5.125 4.340 0.000 0.000 0.268 98 L C -0.719 176.359 176.870 0.347 0.000 0.986 98 L CA -0.096 55.000 54.840 0.426 0.000 0.820 98 L CB 2.152 44.431 42.059 0.366 0.000 1.303 98 L HN 0.676 nan 8.230 nan 0.000 0.411 99 S N 3.381 119.236 115.700 0.258 0.000 2.503 99 S HA 0.631 5.101 4.470 0.000 0.000 0.301 99 S C -1.043 173.645 174.600 0.147 0.000 1.087 99 S CA -0.611 57.709 58.200 0.199 0.000 1.042 99 S CB 1.464 64.802 63.200 0.230 0.000 1.043 99 S HN 0.725 nan 8.310 nan 0.000 0.489 100 N N 2.268 121.037 118.700 0.115 0.000 2.225 100 N HA 0.406 5.146 4.740 0.000 0.000 0.298 100 N C -0.626 174.905 175.510 0.035 0.000 1.076 100 N CA -0.188 52.910 53.050 0.080 0.000 0.792 100 N CB 1.149 39.700 38.487 0.107 0.000 1.498 100 N HN 0.739 nan 8.380 nan 0.000 0.474 101 N N 2.650 121.357 118.700 0.011 0.000 2.735 101 N HA -0.226 4.514 4.740 0.000 0.000 0.248 101 N C -1.056 174.474 175.510 0.034 0.000 1.083 101 N CA 1.132 54.188 53.050 0.010 0.000 0.703 101 N CB -1.451 37.034 38.487 -0.003 0.000 1.005 101 N HN 0.735 nan 8.380 nan 0.000 0.550 102 N N -2.000 116.738 118.700 0.064 0.000 2.714 102 N HA -0.224 4.516 4.740 0.000 0.000 0.250 102 N C -0.657 174.905 175.510 0.087 0.000 1.117 102 N CA 1.282 54.403 53.050 0.119 0.000 0.719 102 N CB -0.551 38.004 38.487 0.113 0.000 1.081 102 N HN 0.619 nan 8.380 nan 0.000 0.557 103 Q N 0.077 119.919 119.800 0.069 0.000 2.222 103 Q HA 0.640 4.980 4.340 0.000 0.000 0.211 103 Q C 0.681 176.720 176.000 0.064 0.000 1.013 103 Q CA -0.311 55.521 55.803 0.048 0.000 0.993 103 Q CB 0.483 29.233 28.738 0.020 0.000 1.151 103 Q HN 0.329 nan 8.270 nan 0.000 0.544 104 A N 0.589 123.435 122.820 0.043 0.000 2.466 104 A HA 0.221 4.541 4.320 0.000 0.000 0.238 104 A C -0.006 177.621 177.584 0.072 0.000 1.074 104 A CA -0.252 51.815 52.037 0.050 0.000 0.774 104 A CB -0.180 18.837 19.000 0.028 0.000 1.015 104 A HN 0.588 nan 8.150 nan 0.000 0.498 105 L N 1.396 122.675 121.223 0.092 0.000 2.456 105 L HA 0.255 4.595 4.340 0.000 0.000 0.272 105 L C 0.761 177.703 176.870 0.121 0.000 1.189 105 L CA 0.529 55.448 54.840 0.132 0.000 0.846 105 L CB 0.248 42.383 42.059 0.127 0.000 1.111 105 L HN 0.734 nan 8.230 nan 0.000 0.475 106 R N 2.753 123.369 120.500 0.193 0.000 2.621 106 R HA 0.467 4.807 4.340 0.000 0.000 0.292 106 R C -0.856 175.657 176.300 0.357 0.000 0.969 106 R CA -0.982 55.233 56.100 0.192 0.000 0.887 106 R CB 1.921 32.230 30.300 0.015 0.000 1.180 106 R HN 0.524 nan 8.270 nan 0.000 0.450 107 R N 2.293 122.936 120.500 0.238 0.000 2.594 107 R HA 0.251 4.591 4.340 0.000 0.000 0.272 107 R C -0.409 176.050 176.300 0.266 0.000 1.074 107 R CA 0.286 56.486 56.100 0.166 0.000 1.105 107 R CB 0.350 30.674 30.300 0.041 0.000 1.008 107 R HN 0.478 nan 8.270 nan 0.000 0.472 108 F N -0.444 119.484 119.950 -0.038 0.000 2.662 108 F HA 0.556 5.083 4.527 0.000 0.000 0.312 108 F C -0.988 174.622 175.800 -0.318 0.000 1.113 108 F CA -1.667 56.155 58.000 -0.296 0.000 0.951 108 F CB 1.369 39.948 39.000 -0.701 0.000 1.344 108 F HN 0.412 nan 8.300 nan 0.000 0.462 109 M N 1.777 121.228 119.600 -0.248 0.000 2.535 109 M HA 0.687 5.167 4.480 0.000 0.000 0.314 109 M C -1.734 174.485 176.300 -0.136 0.000 1.153 109 M CA -0.523 54.649 55.300 -0.213 0.000 0.924 109 M CB 2.485 34.985 32.600 -0.166 0.000 1.710 109 M HN 0.869 nan 8.290 nan 0.000 0.451 110 Q N 1.496 121.275 119.800 -0.035 0.000 2.289 110 Q HA 0.514 4.854 4.340 0.000 0.000 0.270 110 Q C -1.690 174.184 176.000 -0.210 0.000 1.038 110 Q CA -0.447 55.283 55.803 -0.122 0.000 0.812 110 Q CB 2.840 31.600 28.738 0.037 0.000 1.300 110 Q HN 0.914 nan 8.270 nan 0.000 0.427 111 T N 3.804 118.171 114.554 -0.311 0.000 2.797 111 T HA 0.606 4.956 4.350 0.000 0.000 0.279 111 T C -1.172 173.314 174.700 -0.357 0.000 0.991 111 T CA -0.182 61.790 62.100 -0.214 0.000 0.979 111 T CB 0.279 69.082 68.868 -0.108 0.000 0.943 111 T HN 0.319 nan 8.240 nan 0.000 0.444 112 F N 1.366 121.299 119.950 -0.028 0.000 2.546 112 F HA 0.635 5.162 4.527 0.000 0.000 0.320 112 F C -0.208 175.531 175.800 -0.102 0.000 1.076 112 F CA -1.138 56.814 58.000 -0.080 0.000 0.928 112 F CB 1.723 40.634 39.000 -0.150 0.000 1.189 112 F HN 0.159 nan 8.300 nan 0.000 0.465 113 V N 4.427 124.401 119.914 0.100 0.000 2.378 113 V HA 0.395 4.515 4.120 0.000 0.000 0.288 113 V C -0.332 175.700 176.094 -0.104 0.000 1.016 113 V CA -0.715 61.588 62.300 0.005 0.000 0.840 113 V CB 1.398 33.240 31.823 0.033 0.000 0.994 113 V HN 0.522 nan 8.190 nan 0.000 0.431 114 L N 4.636 125.733 121.223 -0.211 0.000 2.275 114 L HA 0.845 5.185 4.340 0.000 0.000 0.288 114 L C 0.362 177.169 176.870 -0.106 0.000 1.046 114 L CA -0.264 54.393 54.840 -0.304 0.000 0.805 114 L CB 1.476 43.227 42.059 -0.513 0.000 1.193 114 L HN 0.712 nan 8.230 nan 0.000 0.426 115 A N 4.914 127.611 122.820 -0.205 0.000 2.374 115 A HA 0.842 5.162 4.320 0.000 0.000 0.317 115 A C -2.627 174.932 177.584 -0.041 0.000 1.094 115 A CA -1.875 50.076 52.037 -0.143 0.000 0.765 115 A CB 1.271 20.041 19.000 -0.385 0.000 1.268 115 A HN 0.408 nan 8.150 nan 0.000 0.438 116 P HA 0.021 nan 4.420 nan 0.000 0.264 116 P C 0.580 177.895 177.300 0.025 0.000 1.193 116 P CA 0.112 63.016 63.100 -0.327 0.000 0.763 116 P CB 0.665 32.199 31.700 -0.276 0.000 0.810 117 E N 3.288 123.505 120.200 0.028 0.000 2.204 117 E HA -0.154 4.196 4.350 0.000 0.000 0.194 117 E C 1.423 178.043 176.600 0.035 0.000 0.989 117 E CA 1.516 58.008 56.400 0.153 0.000 0.824 117 E CB -0.490 29.264 29.700 0.089 0.000 0.756 117 E HN 0.752 nan 8.360 nan 0.000 0.477 118 G N 0.173 108.960 108.800 -0.020 0.000 2.199 118 G HA2 -0.328 3.633 3.960 0.000 0.000 0.254 118 G HA3 -0.328 3.633 3.960 0.000 0.000 0.254 118 G C 1.024 175.907 174.900 -0.029 0.000 0.982 118 G CA 1.132 46.218 45.100 -0.023 0.000 0.632 118 G HN 0.525 nan 8.290 nan 0.000 0.529 119 S N -1.729 113.953 115.700 -0.031 0.000 2.687 119 S HA 0.654 5.124 4.470 0.000 0.000 0.247 119 S C 0.159 174.742 174.600 -0.027 0.000 1.050 119 S CA 0.645 58.829 58.200 -0.027 0.000 1.063 119 S CB 1.285 64.470 63.200 -0.024 0.000 1.039 119 S HN 1.032 nan 8.310 nan 0.000 0.580 120 V N 2.117 122.011 119.914 -0.034 0.000 2.686 120 V HA 0.792 4.912 4.120 0.000 0.000 0.306 120 V C 0.203 176.267 176.094 -0.051 0.000 1.065 120 V CA -0.850 61.432 62.300 -0.030 0.000 0.894 120 V CB 1.401 33.215 31.823 -0.015 0.000 1.004 120 V HN 0.540 nan 8.190 nan 0.000 0.424 121 A N 3.687 126.483 122.820 -0.041 0.000 2.498 121 A HA 0.507 4.827 4.320 0.000 0.000 0.239 121 A C 1.308 178.860 177.584 -0.054 0.000 1.068 121 A CA 0.885 52.891 52.037 -0.052 0.000 0.766 121 A CB -0.647 18.337 19.000 -0.027 0.000 1.003 121 A HN 2.333 nan 8.150 nan 0.000 0.497 122 N N 0.174 118.818 118.700 -0.093 0.000 2.732 122 N HA -0.226 4.514 4.740 0.000 0.000 0.250 122 N C 0.269 175.755 175.510 -0.040 0.000 1.097 122 N CA 2.217 55.240 53.050 -0.046 0.000 0.812 122 N CB -1.943 36.584 38.487 0.067 0.000 1.148 122 N HN 1.028 nan 8.380 nan 0.000 0.572 123 K N -0.552 119.759 120.400 -0.148 0.000 2.201 123 K HA 0.696 5.017 4.320 0.000 0.000 0.278 123 K C -0.929 175.550 176.600 -0.202 0.000 1.027 123 K CA -0.350 55.913 56.287 -0.040 0.000 0.909 123 K CB 0.238 32.738 32.500 -0.001 0.000 1.062 123 K HN 0.295 nan 8.250 nan 0.000 0.465 124 F N 2.836 122.809 119.950 0.038 0.000 2.598 124 F HA 0.407 4.934 4.527 0.000 0.000 0.327 124 F C -0.300 175.546 175.800 0.076 0.000 1.057 124 F CA -0.828 57.175 58.000 0.005 0.000 0.957 124 F CB 1.226 40.148 39.000 -0.131 0.000 1.278 124 F HN 0.479 nan 8.300 nan 0.000 0.484 125 Y N -1.490 118.888 120.300 0.130 0.000 2.634 125 Y HA 0.802 5.353 4.550 0.000 0.000 0.340 125 Y C -1.510 174.369 175.900 -0.035 0.000 1.058 125 Y CA -1.833 56.300 58.100 0.056 0.000 1.081 125 Y CB 0.580 39.089 38.460 0.082 0.000 1.295 125 Y HN 0.249 nan 8.280 nan 0.000 0.487 126 V N 2.836 122.669 119.914 -0.135 0.000 2.389 126 V HA 0.076 4.196 4.120 0.000 0.000 0.264 126 V C 0.463 176.553 176.094 -0.007 0.000 1.049 126 V CA 0.091 62.239 62.300 -0.252 0.000 0.932 126 V CB 0.038 31.660 31.823 -0.336 0.000 1.011 126 V HN 1.048 nan 8.190 nan 0.000 0.475 127 H N 4.406 123.342 119.070 -0.223 0.000 2.415 127 H HA 0.171 4.727 4.556 0.000 0.000 0.297 127 H C 0.550 175.980 175.328 0.170 0.000 1.048 127 H CA 1.107 57.162 56.048 0.012 0.000 1.365 127 H CB 0.488 30.183 29.762 -0.112 0.000 1.421 127 H HN 0.703 nan 8.280 nan 0.000 0.533 128 N N 0.058 118.893 118.700 0.225 0.000 2.235 128 N HA 0.212 4.952 4.740 0.000 0.000 0.293 128 N C -2.082 173.543 175.510 0.191 0.000 1.083 128 N CA -0.783 52.383 53.050 0.194 0.000 0.801 128 N CB 2.238 40.821 38.487 0.161 0.000 1.559 128 N HN 0.111 nan 8.380 nan 0.000 0.472 129 D N 2.009 122.493 120.400 0.140 0.000 2.479 129 D HA 0.346 4.986 4.640 0.000 0.000 0.246 129 D C -1.426 174.763 176.300 -0.185 0.000 1.336 129 D CA -0.245 53.753 54.000 -0.003 0.000 0.967 129 D CB 0.647 41.678 40.800 0.384 0.000 1.275 129 D HN 0.454 nan 8.370 nan 0.000 0.577 130 I N 4.043 124.455 120.570 -0.263 0.000 2.382 130 I HA 0.405 4.575 4.170 0.000 0.000 0.286 130 I C -0.727 175.286 176.117 -0.173 0.000 1.002 130 I CA -0.994 60.193 61.300 -0.188 0.000 1.135 130 I CB 1.511 39.439 38.000 -0.120 0.000 1.288 130 I HN 0.219 nan 8.210 nan 0.000 0.448 131 F N 6.582 126.354 119.950 -0.298 0.000 2.495 131 F HA 0.684 5.211 4.527 0.000 0.000 0.327 131 F C -0.557 175.124 175.800 -0.197 0.000 1.103 131 F CA -0.457 57.388 58.000 -0.258 0.000 0.949 131 F CB 1.151 39.954 39.000 -0.328 0.000 1.142 131 F HN 0.304 nan 8.300 nan 0.000 0.457 132 R N 5.011 125.220 120.500 -0.485 0.000 2.533 132 R HA 0.204 4.544 4.340 0.000 0.000 0.288 132 R C -1.803 174.276 176.300 -0.368 0.000 1.039 132 R CA -0.884 55.067 56.100 -0.249 0.000 0.909 132 R CB 1.564 31.802 30.300 -0.103 0.000 1.195 132 R HN 0.659 nan 8.270 nan 0.000 0.438 133 Y N 1.414 121.712 120.300 -0.003 0.000 2.411 133 Y HA 0.020 4.570 4.550 0.000 0.000 0.333 133 Y C 1.941 177.853 175.900 0.020 0.000 1.186 133 Y CA 0.772 58.907 58.100 0.057 0.000 1.381 133 Y CB 0.833 39.395 38.460 0.170 0.000 1.273 133 Y HN 0.706 nan 8.280 nan 0.000 0.546 134 Q N 1.554 121.470 119.800 0.193 0.000 2.311 134 Q HA -0.095 4.245 4.340 0.000 0.000 0.203 134 Q C 1.297 177.350 176.000 0.089 0.000 0.954 134 Q CA 1.437 57.294 55.803 0.090 0.000 0.885 134 Q CB -0.719 28.042 28.738 0.040 0.000 0.963 134 Q HN 0.838 nan 8.270 nan 0.000 0.471 135 D N -0.210 120.257 120.400 0.110 0.000 2.312 135 D HA -0.106 4.534 4.640 0.000 0.000 0.211 135 D C 1.141 177.476 176.300 0.060 0.000 0.964 135 D CA 1.179 55.216 54.000 0.061 0.000 0.877 135 D CB -0.193 40.626 40.800 0.030 0.000 0.924 135 D HN 0.698 nan 8.370 nan 0.000 0.515 136 E N -0.214 120.045 120.200 0.099 0.000 2.489 136 E HA 0.120 4.470 4.350 0.000 0.000 0.193 136 E C 0.075 176.716 176.600 0.069 0.000 1.057 136 E CA -0.072 56.383 56.400 0.091 0.000 0.866 136 E CB 0.711 30.500 29.700 0.149 0.000 0.916 136 E HN 0.179 nan 8.360 nan 0.000 0.500 137 V N 0.000 119.949 119.914 0.058 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.322 62.300 0.037 0.000 1.235 137 V CB 0.000 31.841 31.823 0.030 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556