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 1tmi_1_A DATA FIRST_RESID 2 DATA SEQUENCE KSLGRHLVAE FYECDREVLD NVQLIEQEMK QAAYESGATI VTSTFHRFLP DATA SEQUENCE YGVSGVVVIS EAHLTIHTWP EYGYAAIDLF TCGEDVDPWK AFEHLKKALK DATA SEQUENCE AKRVHVVEHE RGRYDEI 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.260 176.600 -0.567 0.000 0.988 2 K CA 0.000 56.244 56.287 -0.071 0.000 0.838 2 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 3 S N -0.922 114.310 115.700 -0.780 0.000 2.570 3 S HA 0.656 5.126 4.470 0.000 0.000 0.270 3 S C 0.753 175.001 174.600 -0.586 0.000 1.149 3 S CA -0.220 57.534 58.200 -0.743 0.000 0.837 3 S CB 1.545 64.565 63.200 -0.301 0.000 1.124 3 S HN 0.329 nan 8.310 nan 0.000 0.465 4 L N 0.869 121.895 121.223 -0.328 0.000 2.083 4 L HA 0.236 4.577 4.340 0.000 0.000 0.209 4 L C 1.407 178.294 176.870 0.028 0.000 1.083 4 L CA 1.483 56.294 54.840 -0.048 0.000 0.752 4 L CB -0.717 41.383 42.059 0.069 0.000 0.899 4 L HN 0.928 nan 8.230 nan 0.000 0.433 5 G N -0.876 107.939 108.800 0.026 0.000 2.672 5 G HA2 0.633 4.593 3.960 0.000 0.000 0.292 5 G HA3 0.633 4.593 3.960 0.000 0.000 0.292 5 G C -1.280 173.583 174.900 -0.063 0.000 1.375 5 G CA -0.696 44.462 45.100 0.096 0.000 0.890 5 G HN -0.074 nan 8.290 nan 0.000 0.476 6 R N 0.093 120.560 120.500 -0.055 0.000 2.480 6 R HA 0.410 4.750 4.340 0.000 0.000 0.306 6 R C -1.202 175.000 176.300 -0.165 0.000 0.958 6 R CA -0.778 55.266 56.100 -0.094 0.000 0.861 6 R CB 2.057 32.349 30.300 -0.015 0.000 1.171 6 R HN 0.706 nan 8.270 nan 0.000 0.445 7 H N 4.328 123.183 119.070 -0.358 0.000 2.727 7 H HA 0.331 4.887 4.556 0.000 0.000 0.330 7 H C -1.010 174.180 175.328 -0.231 0.000 0.986 7 H CA -0.764 55.049 56.048 -0.392 0.000 1.251 7 H CB 0.999 30.375 29.762 -0.644 0.000 1.493 7 H HN 0.331 nan 8.280 nan 0.000 0.515 8 L N 6.248 127.442 121.223 -0.050 0.000 2.272 8 L HA 0.312 4.652 4.340 0.000 0.000 0.289 8 L C -0.446 176.326 176.870 -0.163 0.000 1.032 8 L CA -1.013 53.680 54.840 -0.244 0.000 0.810 8 L CB 1.635 43.414 42.059 -0.467 0.000 1.205 8 L HN 0.389 nan 8.230 nan 0.000 0.422 9 V N 3.299 123.079 119.914 -0.224 0.000 2.318 9 V HA 0.596 4.716 4.120 0.000 0.000 0.271 9 V C 0.395 176.480 176.094 -0.016 0.000 1.030 9 V CA -0.305 61.929 62.300 -0.110 0.000 0.844 9 V CB 1.125 32.883 31.823 -0.108 0.000 1.015 9 V HN 0.865 nan 8.190 nan 0.000 0.460 10 A N 4.797 127.628 122.820 0.018 0.000 2.374 10 A HA 0.894 5.215 4.320 0.000 0.000 0.317 10 A C -0.500 177.141 177.584 0.096 0.000 1.094 10 A CA -0.703 51.397 52.037 0.104 0.000 0.765 10 A CB 1.277 20.385 19.000 0.179 0.000 1.268 10 A HN 0.625 nan 8.150 nan 0.000 0.438 11 E N 1.555 121.873 120.200 0.197 0.000 2.145 11 E HA 0.388 4.738 4.350 0.000 0.000 0.270 11 E C -1.612 175.012 176.600 0.039 0.000 0.906 11 E CA 0.107 56.531 56.400 0.039 0.000 0.761 11 E CB 1.457 31.160 29.700 0.004 0.000 1.116 11 E HN 0.555 nan 8.360 nan 0.000 0.408 12 F N 2.723 122.418 119.950 -0.425 0.000 2.411 12 F HA 0.349 4.877 4.527 0.000 0.000 0.352 12 F C -0.305 175.331 175.800 -0.273 0.000 1.123 12 F CA -0.964 56.870 58.000 -0.277 0.000 1.044 12 F CB 0.983 39.891 39.000 -0.153 0.000 1.135 12 F HN 0.354 nan 8.300 nan 0.000 0.461 13 Y N 0.433 120.911 120.300 0.297 0.000 2.528 13 Y HA 0.329 4.879 4.550 0.000 0.000 0.335 13 Y C 0.165 176.161 175.900 0.161 0.000 1.093 13 Y CA -1.852 56.402 58.100 0.257 0.000 1.134 13 Y CB 1.152 39.733 38.460 0.202 0.000 1.253 13 Y HN 0.548 nan 8.280 nan 0.000 0.478 14 E N -0.669 119.733 120.200 0.337 0.000 2.252 14 E HA -0.200 4.150 4.350 0.000 0.000 0.218 14 E C -1.035 175.656 176.600 0.151 0.000 1.253 14 E CA 0.269 56.792 56.400 0.205 0.000 0.705 14 E CB -1.574 28.216 29.700 0.151 0.000 1.172 14 E HN 0.532 nan 8.360 nan 0.000 0.369 15 C N 0.314 119.715 119.300 0.168 0.000 2.396 15 C HA 0.244 4.704 4.460 0.000 0.000 0.359 15 C C 0.952 175.999 174.990 0.094 0.000 1.307 15 C CA -0.871 58.219 59.018 0.120 0.000 2.392 15 C CB 0.738 28.566 27.740 0.147 0.000 2.245 15 C HN 0.481 nan 8.230 nan 0.000 0.615 16 D N 0.406 120.843 120.400 0.062 0.000 2.342 16 D HA 0.044 4.684 4.640 0.000 0.000 0.260 16 D C 1.121 177.452 176.300 0.051 0.000 1.278 16 D CA 0.176 54.202 54.000 0.045 0.000 0.910 16 D CB 0.380 41.193 40.800 0.020 0.000 1.079 16 D HN 0.426 nan 8.370 nan 0.000 0.496 17 R N 2.560 123.096 120.500 0.060 0.000 2.193 17 R HA -0.111 4.229 4.340 0.000 0.000 0.229 17 R C 1.449 177.770 176.300 0.035 0.000 1.110 17 R CA 0.693 56.829 56.100 0.060 0.000 0.988 17 R CB 0.279 30.617 30.300 0.064 0.000 0.871 17 R HN 0.457 nan 8.270 nan 0.000 0.458 18 E N 0.396 120.610 120.200 0.023 0.000 2.072 18 E HA -0.099 4.252 4.350 0.000 0.000 0.190 18 E C 2.177 178.778 176.600 0.001 0.000 0.982 18 E CA 0.940 57.346 56.400 0.009 0.000 0.803 18 E CB -0.129 29.574 29.700 0.005 0.000 0.755 18 E HN 0.126 nan 8.360 nan 0.000 0.453 19 V N 1.732 121.647 119.914 0.002 0.000 2.358 19 V HA -0.209 3.912 4.120 0.000 0.000 0.246 19 V C 2.513 178.601 176.094 -0.012 0.000 1.047 19 V CA 1.223 63.517 62.300 -0.010 0.000 1.035 19 V CB -0.557 31.260 31.823 -0.010 0.000 0.658 19 V HN 0.209 nan 8.190 nan 0.000 0.452 20 L N 0.056 121.285 121.223 0.010 0.000 2.265 20 L HA -0.158 4.183 4.340 0.000 0.000 0.215 20 L C 1.860 178.726 176.870 -0.007 0.000 1.117 20 L CA 1.568 56.415 54.840 0.012 0.000 0.782 20 L CB -0.446 41.647 42.059 0.056 0.000 0.914 20 L HN 0.386 nan 8.230 nan 0.000 0.441 21 D N -0.655 119.742 120.400 -0.006 0.000 2.363 21 D HA -0.029 4.612 4.640 0.000 0.000 0.214 21 D C 0.417 176.700 176.300 -0.028 0.000 1.093 21 D CA 0.035 54.026 54.000 -0.015 0.000 0.837 21 D CB 0.138 40.937 40.800 -0.002 0.000 0.948 21 D HN -0.010 nan 8.370 nan 0.000 0.507 22 N N 0.759 119.437 118.700 -0.037 0.000 2.609 22 N HA 0.004 4.744 4.740 0.000 0.000 0.234 22 N C 0.955 176.420 175.510 -0.075 0.000 1.001 22 N CA -0.154 52.866 53.050 -0.050 0.000 0.926 22 N CB 1.283 39.742 38.487 -0.047 0.000 1.130 22 N HN -0.070 nan 8.380 nan 0.000 0.510 23 V N 4.137 124.004 119.914 -0.077 0.000 2.407 23 V HA -0.259 3.861 4.120 0.000 0.000 0.248 23 V C 1.558 177.564 176.094 -0.147 0.000 1.055 23 V CA 2.038 64.279 62.300 -0.098 0.000 1.049 23 V CB 0.035 31.811 31.823 -0.077 0.000 0.662 23 V HN 0.640 nan 8.190 nan 0.000 0.455 24 Q N -0.306 119.423 119.800 -0.118 0.000 2.123 24 Q HA -0.102 4.239 4.340 0.000 0.000 0.199 24 Q C 1.888 177.789 176.000 -0.165 0.000 0.966 24 Q CA 1.729 57.451 55.803 -0.135 0.000 0.845 24 Q CB -0.580 28.106 28.738 -0.087 0.000 0.907 24 Q HN 0.569 nan 8.270 nan 0.000 0.439 25 L N 0.063 121.207 121.223 -0.133 0.000 2.109 25 L HA -0.046 4.294 4.340 0.000 0.000 0.207 25 L C 1.745 178.516 176.870 -0.164 0.000 1.086 25 L CA 1.392 56.160 54.840 -0.120 0.000 0.760 25 L CB -0.356 41.656 42.059 -0.079 0.000 0.910 25 L HN 0.198 nan 8.230 nan 0.000 0.437 26 I N -0.054 120.398 120.570 -0.196 0.000 2.179 26 I HA -0.285 3.886 4.170 0.000 0.000 0.242 26 I C 2.504 178.327 176.117 -0.489 0.000 1.088 26 I CA 1.587 62.746 61.300 -0.235 0.000 1.357 26 I CB -1.071 36.831 38.000 -0.163 0.000 1.051 26 I HN 0.497 nan 8.210 nan 0.000 0.409 27 E N 0.775 120.485 120.200 -0.816 0.000 2.110 27 E HA -0.290 4.060 4.350 0.000 0.000 0.193 27 E C 2.231 178.457 176.600 -0.624 0.000 0.988 27 E CA 1.405 56.967 56.400 -1.395 0.000 0.804 27 E CB -0.082 28.936 29.700 -1.137 0.000 0.745 27 E HN 0.506 nan 8.360 nan 0.000 0.458 28 Q N 0.056 119.644 119.800 -0.354 0.000 2.020 28 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 28 Q C 1.942 177.880 176.000 -0.104 0.000 0.982 28 Q CA 1.632 57.324 55.803 -0.185 0.000 0.838 28 Q CB 0.026 28.689 28.738 -0.125 0.000 0.899 28 Q HN 0.274 nan 8.270 nan 0.000 0.423 29 E N 0.021 120.185 120.200 -0.060 0.000 2.150 29 E HA -0.159 4.191 4.350 0.000 0.000 0.193 29 E C 2.028 178.692 176.600 0.106 0.000 0.985 29 E CA 0.844 57.314 56.400 0.117 0.000 0.814 29 E CB -0.115 29.623 29.700 0.064 0.000 0.752 29 E HN 0.474 nan 8.360 nan 0.000 0.466 30 M N 0.628 120.215 119.600 -0.021 0.000 2.132 30 M HA -0.087 4.394 4.480 0.000 0.000 0.263 30 M C 2.019 178.351 176.300 0.054 0.000 1.065 30 M CA 1.273 56.603 55.300 0.051 0.000 1.122 30 M CB -0.618 32.068 32.600 0.144 0.000 1.365 30 M HN 0.004 nan 8.290 nan 0.000 0.411 31 K N -0.269 120.127 120.400 -0.007 0.000 2.097 31 K HA -0.200 4.120 4.320 0.000 0.000 0.205 31 K C 2.064 178.661 176.600 -0.005 0.000 1.050 31 K CA 1.132 57.423 56.287 0.008 0.000 0.938 31 K CB -0.153 32.327 32.500 -0.034 0.000 0.718 31 K HN 0.146 nan 8.250 nan 0.000 0.442 32 Q N 1.097 120.858 119.800 -0.064 0.000 2.084 32 Q HA -0.089 4.252 4.340 0.000 0.000 0.202 32 Q C 1.841 177.730 176.000 -0.184 0.000 0.978 32 Q CA 1.876 57.578 55.803 -0.170 0.000 0.844 32 Q CB -0.264 28.262 28.738 -0.354 0.000 0.898 32 Q HN 0.289 nan 8.270 nan 0.000 0.426 33 A N 0.252 123.012 122.820 -0.100 0.000 1.902 33 A HA -0.038 4.282 4.320 0.000 0.000 0.217 33 A C 2.293 179.900 177.584 0.039 0.000 1.181 33 A CA 1.864 53.912 52.037 0.017 0.000 0.623 33 A CB -1.173 17.916 19.000 0.148 0.000 0.818 33 A HN 0.513 nan 8.150 nan 0.000 0.443 34 A N -1.619 121.235 122.820 0.056 0.000 1.933 34 A HA -0.114 4.206 4.320 0.000 0.000 0.218 34 A C 2.129 179.758 177.584 0.075 0.000 1.175 34 A CA 1.703 53.777 52.037 0.061 0.000 0.628 34 A CB -0.742 18.299 19.000 0.070 0.000 0.814 34 A HN 0.733 nan 8.150 nan 0.000 0.444 35 Y N 0.966 121.240 120.300 -0.044 0.000 2.200 35 Y HA -0.143 4.407 4.550 0.000 0.000 0.290 35 Y C 2.269 178.147 175.900 -0.038 0.000 1.137 35 Y CA 1.888 59.961 58.100 -0.045 0.000 1.163 35 Y CB -0.112 38.306 38.460 -0.070 0.000 0.988 35 Y HN 0.365 nan 8.280 nan 0.000 0.518 36 E N -0.353 119.797 120.200 -0.084 0.000 2.118 36 E HA -0.164 4.186 4.350 0.000 0.000 0.195 36 E C 2.195 178.733 176.600 -0.102 0.000 0.992 36 E CA 1.460 57.783 56.400 -0.128 0.000 0.804 36 E CB -0.438 29.246 29.700 -0.026 0.000 0.741 36 E HN 0.417 nan 8.360 nan 0.000 0.458 37 S N -0.658 115.014 115.700 -0.046 0.000 2.522 37 S HA 0.100 4.570 4.470 0.000 0.000 0.227 37 S C 1.466 176.038 174.600 -0.047 0.000 0.986 37 S CA 0.686 58.877 58.200 -0.014 0.000 0.929 37 S CB 0.238 63.448 63.200 0.016 0.000 0.769 37 S HN 0.516 nan 8.310 nan 0.000 0.529 38 G N 1.235 109.966 108.800 -0.115 0.000 2.148 38 G HA2 -0.201 3.760 3.960 0.000 0.000 0.254 38 G HA3 -0.201 3.760 3.960 0.000 0.000 0.254 38 G C 0.159 175.032 174.900 -0.044 0.000 0.981 38 G CA 0.047 45.077 45.100 -0.117 0.000 0.670 38 G HN 0.853 nan 8.290 nan 0.000 0.528 39 A N -0.390 122.420 122.820 -0.016 0.000 2.332 39 A HA 0.730 5.051 4.320 0.000 0.000 0.258 39 A C 0.653 178.254 177.584 0.028 0.000 1.087 39 A CA 0.902 52.944 52.037 0.009 0.000 0.802 39 A CB 0.564 19.572 19.000 0.014 0.000 1.042 39 A HN 0.717 nan 8.150 nan 0.000 0.489 40 T N 2.279 116.847 114.554 0.024 0.000 2.749 40 T HA 0.439 4.790 4.350 0.000 0.000 0.287 40 T C 0.111 174.827 174.700 0.027 0.000 0.970 40 T CA 0.116 62.235 62.100 0.031 0.000 0.980 40 T CB 0.111 68.992 68.868 0.021 0.000 0.924 40 T HN 0.403 nan 8.240 nan 0.000 0.456 41 I N 3.656 124.248 120.570 0.037 0.000 2.441 41 I HA 0.123 4.294 4.170 0.000 0.000 0.287 41 I C 1.133 177.261 176.117 0.018 0.000 1.049 41 I CA -0.221 61.097 61.300 0.031 0.000 1.381 41 I CB 1.301 39.327 38.000 0.042 0.000 1.409 41 I HN 0.462 nan 8.210 nan 0.000 0.523 42 V N 3.802 123.722 119.914 0.009 0.000 2.490 42 V HA 0.059 4.179 4.120 0.000 0.000 0.238 42 V C 0.712 176.809 176.094 0.004 0.000 1.056 42 V CA 1.285 63.585 62.300 0.001 0.000 1.075 42 V CB 0.389 32.205 31.823 -0.012 0.000 0.746 42 V HN 0.943 nan 8.190 nan 0.000 0.479 43 T N -2.669 111.888 114.554 0.004 0.000 2.821 43 T HA 0.615 4.966 4.350 0.000 0.000 0.306 43 T C -0.837 173.874 174.700 0.019 0.000 1.313 43 T CA -0.385 61.720 62.100 0.009 0.000 1.012 43 T CB 2.052 70.917 68.868 -0.005 0.000 1.298 43 T HN 0.185 nan 8.240 nan 0.000 0.502 44 S N 0.317 116.040 115.700 0.038 0.000 2.668 44 S HA 0.643 5.113 4.470 0.000 0.000 0.277 44 S C -1.241 173.401 174.600 0.070 0.000 1.170 44 S CA -0.368 57.880 58.200 0.081 0.000 0.994 44 S CB 1.526 64.843 63.200 0.194 0.000 1.051 44 S HN 1.178 nan 8.310 nan 0.000 0.484 45 T N 5.018 119.518 114.554 -0.090 0.000 2.937 45 T HA 0.718 5.069 4.350 0.000 0.000 0.297 45 T C -1.714 172.780 174.700 -0.344 0.000 0.991 45 T CA -0.258 61.800 62.100 -0.070 0.000 0.990 45 T CB 0.138 68.984 68.868 -0.036 0.000 0.991 45 T HN 0.454 nan 8.240 nan 0.000 0.440 46 F N 5.247 125.167 119.950 -0.050 0.000 2.551 46 F HA 0.653 5.181 4.527 0.001 0.000 0.316 46 F C 0.500 176.206 175.800 -0.156 0.000 1.089 46 F CA -0.710 57.182 58.000 -0.179 0.000 0.915 46 F CB 1.917 40.821 39.000 -0.159 0.000 1.186 46 F HN 0.662 nan 8.300 nan 0.000 0.456 47 H N 0.542 119.575 119.070 -0.062 0.000 3.017 47 H HA 0.603 5.159 4.556 0.000 0.000 0.346 47 H C -1.702 173.394 175.328 -0.387 0.000 1.286 47 H CA -1.323 54.540 56.048 -0.308 0.000 1.120 47 H CB 2.424 31.861 29.762 -0.542 0.000 1.860 47 H HN 0.731 nan 8.280 nan 0.000 0.542 48 R N 1.875 122.127 120.500 -0.413 0.000 2.539 48 R HA 0.347 4.688 4.340 0.000 0.000 0.295 48 R C -2.009 174.092 176.300 -0.332 0.000 1.138 48 R CA -0.584 55.348 56.100 -0.281 0.000 0.936 48 R CB 0.871 31.090 30.300 -0.135 0.000 1.182 48 R HN 0.291 nan 8.270 nan 0.000 0.459 49 F N 6.239 126.273 119.950 0.140 0.000 2.308 49 F HA 0.299 4.826 4.527 0.000 0.000 0.370 49 F C 1.513 177.291 175.800 -0.036 0.000 1.100 49 F CA -1.072 56.961 58.000 0.055 0.000 1.108 49 F CB 1.055 40.095 39.000 0.068 0.000 1.293 49 F HN 0.521 nan 8.300 nan 0.000 0.478 50 L N 3.312 124.605 121.223 0.117 0.000 2.425 50 L HA -0.345 3.995 4.340 0.000 0.000 0.231 50 L C -0.122 176.713 176.870 -0.058 0.000 1.140 50 L CA 1.946 56.797 54.840 0.019 0.000 0.856 50 L CB -1.746 40.319 42.059 0.011 0.000 0.960 50 L HN 0.446 nan 8.230 nan 0.000 0.446 51 P HA -0.110 nan 4.420 nan 0.000 0.231 51 P C 0.017 177.128 177.300 -0.315 0.000 1.158 51 P CA 1.430 64.327 63.100 -0.338 0.000 0.763 51 P CB 0.126 31.484 31.700 -0.570 0.000 0.805 52 Y N -0.802 119.520 120.300 0.037 0.000 3.224 52 Y HA 0.636 5.186 4.550 0.001 0.000 0.301 52 Y C 1.686 177.537 175.900 -0.081 0.000 1.663 52 Y CA -0.762 57.317 58.100 -0.035 0.000 0.995 52 Y CB -0.317 38.115 38.460 -0.047 0.000 1.381 52 Y HN -0.225 nan 8.280 nan 0.000 0.643 53 G N -0.153 108.669 108.800 0.037 0.000 3.194 53 G HA2 0.520 4.480 3.960 0.000 0.000 0.160 53 G HA3 0.520 4.480 3.960 0.000 0.000 0.160 53 G C -1.304 173.550 174.900 -0.077 0.000 1.267 53 G CA -0.496 44.567 45.100 -0.062 0.000 0.962 53 G HN 0.265 nan 8.290 nan 0.000 0.612 54 V N 0.059 119.898 119.914 -0.126 0.000 2.581 54 V HA 0.666 4.787 4.120 0.000 0.000 0.303 54 V C -0.150 175.829 176.094 -0.192 0.000 1.041 54 V CA -0.556 61.662 62.300 -0.136 0.000 0.907 54 V CB 1.478 33.248 31.823 -0.089 0.000 0.994 54 V HN 0.638 nan 8.190 nan 0.000 0.442 55 S N 1.990 117.514 115.700 -0.294 0.000 2.536 55 S HA 0.927 5.397 4.470 0.000 0.000 0.287 55 S C -0.386 173.844 174.600 -0.617 0.000 1.101 55 S CA 0.173 58.138 58.200 -0.392 0.000 0.950 55 S CB 1.664 64.719 63.200 -0.242 0.000 1.056 55 S HN 1.378 nan 8.310 nan 0.000 0.481 56 G N 0.999 109.392 108.800 -0.678 0.000 2.632 56 G HA2 0.582 4.542 3.960 0.000 0.000 0.292 56 G HA3 0.582 4.542 3.960 0.000 0.000 0.292 56 G C -1.984 172.319 174.900 -0.995 0.000 1.465 56 G CA -0.232 44.163 45.100 -1.174 0.000 0.824 56 G HN 1.222 nan 8.290 nan 0.000 0.509 57 V N 0.359 119.647 119.914 -1.044 0.000 2.808 57 V HA 0.739 4.860 4.120 0.000 0.000 0.308 57 V C -1.242 174.631 176.094 -0.368 0.000 1.099 57 V CA -0.639 61.359 62.300 -0.503 0.000 0.920 57 V CB 2.030 33.682 31.823 -0.285 0.000 1.014 57 V HN 0.825 nan 8.190 nan 0.000 0.425 58 V N 7.305 127.150 119.914 -0.114 0.000 2.326 58 V HA 0.401 4.521 4.120 0.000 0.000 0.281 58 V C -0.029 176.069 176.094 0.005 0.000 1.015 58 V CA -0.542 61.766 62.300 0.014 0.000 0.823 58 V CB 1.591 33.485 31.823 0.117 0.000 1.009 58 V HN 0.703 nan 8.190 nan 0.000 0.436 59 V N 7.224 127.129 119.914 -0.015 0.000 2.508 59 V HA 0.409 4.530 4.120 0.000 0.000 0.281 59 V C 0.285 176.373 176.094 -0.010 0.000 1.041 59 V CA 0.056 62.346 62.300 -0.016 0.000 1.016 59 V CB 0.869 32.667 31.823 -0.041 0.000 0.984 59 V HN 0.793 nan 8.190 nan 0.000 0.478 60 I N 1.102 121.658 120.570 -0.023 0.000 3.264 60 I HA 0.631 4.801 4.170 0.000 0.000 0.309 60 I C 0.289 176.379 176.117 -0.046 0.000 1.099 60 I CA -0.941 60.345 61.300 -0.023 0.000 0.989 60 I CB 1.883 39.873 38.000 -0.017 0.000 1.250 60 I HN 0.358 nan 8.210 nan 0.000 0.478 61 S N 1.756 117.437 115.700 -0.032 0.000 2.629 61 S HA 0.004 4.474 4.470 0.000 0.000 0.302 61 S C 0.344 174.905 174.600 -0.065 0.000 1.244 61 S CA 0.410 58.589 58.200 -0.035 0.000 1.098 61 S CB -0.652 62.540 63.200 -0.013 0.000 0.858 61 S HN 0.794 nan 8.310 nan 0.000 0.502 62 E N -0.512 119.638 120.200 -0.083 0.000 2.805 62 E HA -0.325 4.026 4.350 0.000 0.000 0.266 62 E C 0.130 176.562 176.600 -0.279 0.000 1.092 62 E CA 0.731 57.055 56.400 -0.127 0.000 0.781 62 E CB -1.659 28.002 29.700 -0.066 0.000 1.379 62 E HN 0.728 nan 8.360 nan 0.000 0.433 63 A N 0.130 122.773 122.820 -0.294 0.000 2.594 63 A HA 0.781 5.101 4.320 0.000 0.000 0.307 63 A C -1.092 176.342 177.584 -0.250 0.000 1.203 63 A CA -0.289 51.426 52.037 -0.537 0.000 0.644 63 A CB 1.321 20.072 19.000 -0.415 0.000 1.349 63 A HN 0.388 nan 8.150 nan 0.000 0.510 64 H N -1.246 117.634 119.070 -0.317 0.000 3.024 64 H HA 0.590 5.147 4.556 0.000 0.000 0.324 64 H C -2.362 172.926 175.328 -0.066 0.000 1.347 64 H CA -0.893 55.056 56.048 -0.166 0.000 1.182 64 H CB 0.460 30.113 29.762 -0.182 0.000 1.889 64 H HN 0.639 nan 8.280 nan 0.000 0.528 65 L N 2.553 123.804 121.223 0.047 0.000 2.343 65 L HA 0.477 4.817 4.340 0.000 0.000 0.278 65 L C -0.073 176.828 176.870 0.052 0.000 0.996 65 L CA -0.623 54.231 54.840 0.023 0.000 0.831 65 L CB 1.981 44.056 42.059 0.026 0.000 1.232 65 L HN 0.890 nan 8.230 nan 0.000 0.413 66 T N 0.935 115.524 114.554 0.058 0.000 2.916 66 T HA 0.815 5.166 4.350 0.000 0.000 0.292 66 T C -0.649 173.955 174.700 -0.160 0.000 1.055 66 T CA -0.763 61.297 62.100 -0.066 0.000 1.009 66 T CB 2.779 71.658 68.868 0.017 0.000 1.118 66 T HN 0.522 nan 8.240 nan 0.000 0.497 67 I N 0.999 121.349 120.570 -0.368 0.000 2.722 67 I HA 0.451 4.621 4.170 0.000 0.000 0.292 67 I C -1.707 174.040 176.117 -0.616 0.000 1.267 67 I CA -0.775 60.320 61.300 -0.342 0.000 1.036 67 I CB 1.818 39.717 38.000 -0.169 0.000 1.281 67 I HN 0.819 nan 8.210 nan 0.000 0.423 68 H N 4.986 124.017 119.070 -0.066 0.000 2.924 68 H HA 0.363 4.919 4.556 0.001 0.000 0.333 68 H C -0.782 174.472 175.328 -0.124 0.000 0.979 68 H CA -0.503 55.458 56.048 -0.146 0.000 1.326 68 H CB 2.050 31.783 29.762 -0.049 0.000 1.600 68 H HN 0.619 nan 8.280 nan 0.000 0.520 69 T N -0.065 114.389 114.554 -0.167 0.000 2.895 69 T HA 0.354 4.705 4.350 0.000 0.000 0.283 69 T C -0.251 174.383 174.700 -0.109 0.000 1.014 69 T CA -0.792 61.296 62.100 -0.020 0.000 1.037 69 T CB 1.560 70.413 68.868 -0.025 0.000 1.006 69 T HN 0.519 nan 8.240 nan 0.000 0.468 70 W N 2.876 124.277 121.300 0.169 0.000 2.433 70 W HA 0.290 4.951 4.660 0.000 0.000 0.288 70 W C -2.494 174.113 176.519 0.147 0.000 0.986 70 W CA -2.225 55.259 57.345 0.231 0.000 1.680 70 W CB 1.495 31.253 29.460 0.497 0.000 1.615 70 W HN 0.644 nan 8.180 nan 0.000 0.416 71 P HA -0.297 nan 4.420 nan 0.000 0.216 71 P C 1.796 179.140 177.300 0.074 0.000 1.154 71 P CA 2.311 65.478 63.100 0.111 0.000 0.865 71 P CB 0.185 31.913 31.700 0.047 0.000 0.789 72 E N -1.059 119.117 120.200 -0.040 0.000 2.333 72 E HA -0.204 4.146 4.350 0.000 0.000 0.198 72 E C 0.686 177.144 176.600 -0.237 0.000 1.007 72 E CA 1.525 57.797 56.400 -0.212 0.000 0.845 72 E CB -0.908 28.546 29.700 -0.409 0.000 0.766 72 E HN 0.374 nan 8.360 nan 0.000 0.507 73 Y N -0.316 120.137 120.300 0.255 0.000 2.500 73 Y HA 0.423 4.974 4.550 0.001 0.000 0.246 73 Y C 1.660 177.718 175.900 0.264 0.000 1.146 73 Y CA -0.301 57.938 58.100 0.231 0.000 1.230 73 Y CB 0.734 39.330 38.460 0.226 0.000 1.214 73 Y HN 0.156 nan 8.280 nan 0.000 0.526 74 G N 0.410 109.419 108.800 0.350 0.000 2.203 74 G HA2 -0.374 3.586 3.960 0.000 0.000 0.263 74 G HA3 -0.374 3.586 3.960 0.000 0.000 0.263 74 G C -0.199 174.933 174.900 0.385 0.000 1.012 74 G CA 0.581 45.860 45.100 0.297 0.000 0.749 74 G HN 0.458 nan 8.290 nan 0.000 0.512 75 Y N 0.463 120.970 120.300 0.346 0.000 2.420 75 Y HA 0.691 5.241 4.550 0.000 0.000 0.334 75 Y C -0.055 176.053 175.900 0.347 0.000 1.094 75 Y CA -0.839 57.450 58.100 0.316 0.000 1.126 75 Y CB 1.823 40.457 38.460 0.290 0.000 1.217 75 Y HN 0.781 nan 8.280 nan 0.000 0.462 76 A N 3.751 126.131 122.820 -0.734 0.000 2.427 76 A HA 0.811 5.131 4.320 0.000 0.000 0.298 76 A C -1.593 175.446 177.584 -0.908 0.000 1.036 76 A CA -0.415 51.277 52.037 -0.574 0.000 0.701 76 A CB 0.719 19.573 19.000 -0.244 0.000 1.250 76 A HN 1.223 nan 8.150 nan 0.000 0.412 77 A N 2.796 125.360 122.820 -0.427 0.000 2.260 77 A HA 0.698 5.018 4.320 0.000 0.000 0.312 77 A C -0.470 177.057 177.584 -0.096 0.000 1.321 77 A CA -0.150 51.810 52.037 -0.129 0.000 0.928 77 A CB -0.291 18.884 19.000 0.293 0.000 1.158 77 A HN 0.723 nan 8.150 nan 0.000 0.542 78 I N 1.868 122.315 120.570 -0.203 0.000 2.474 78 I HA 0.363 4.533 4.170 0.000 0.000 0.294 78 I C -1.056 175.025 176.117 -0.059 0.000 1.005 78 I CA -0.516 60.654 61.300 -0.218 0.000 1.113 78 I CB 2.415 40.097 38.000 -0.530 0.000 1.289 78 I HN 0.579 nan 8.210 nan 0.000 0.436 79 D N 6.335 126.747 120.400 0.020 0.000 2.629 79 D HA 0.542 5.182 4.640 0.000 0.000 0.250 79 D C -1.033 175.301 176.300 0.056 0.000 1.126 79 D CA -0.220 53.865 54.000 0.143 0.000 0.852 79 D CB 2.023 43.017 40.800 0.324 0.000 1.335 79 D HN 0.251 nan 8.370 nan 0.000 0.518 80 L N 3.046 124.301 121.223 0.054 0.000 2.366 80 L HA 0.432 4.772 4.340 0.000 0.000 0.266 80 L C -1.141 175.723 176.870 -0.009 0.000 1.010 80 L CA -0.837 53.986 54.840 -0.027 0.000 0.879 80 L CB 0.619 42.633 42.059 -0.076 0.000 1.228 80 L HN 0.275 nan 8.230 nan 0.000 0.439 81 F N 3.309 123.023 119.950 -0.393 0.000 2.388 81 F HA 0.633 5.161 4.527 0.000 0.000 0.358 81 F C 0.322 175.948 175.800 -0.291 0.000 1.122 81 F CA -0.827 56.881 58.000 -0.487 0.000 1.056 81 F CB 1.370 39.731 39.000 -1.066 0.000 1.155 81 F HN 0.416 nan 8.300 nan 0.000 0.461 82 T N 2.430 117.174 114.554 0.316 0.000 2.907 82 T HA 0.709 5.059 4.350 0.000 0.000 0.292 82 T C -1.185 173.642 174.700 0.212 0.000 1.043 82 T CA -0.723 61.479 62.100 0.170 0.000 1.003 82 T CB 1.284 70.191 68.868 0.065 0.000 1.084 82 T HN 0.607 nan 8.240 nan 0.000 0.483 83 C N 1.260 120.630 119.300 0.117 0.000 2.441 83 C HA 1.008 5.469 4.460 0.000 0.000 0.318 83 C C 0.667 175.697 174.990 0.067 0.000 1.222 83 C CA 0.355 59.438 59.018 0.108 0.000 1.474 83 C CB 0.393 28.187 27.740 0.090 0.000 2.125 83 C HN 1.613 nan 8.230 nan 0.000 0.479 84 G N 1.957 110.798 108.800 0.068 0.000 2.885 84 G HA2 0.369 4.330 3.960 0.000 0.000 0.685 84 G HA3 0.369 4.330 3.960 0.000 0.000 0.685 84 G C -0.018 174.915 174.900 0.055 0.000 1.216 84 G CA 0.361 45.496 45.100 0.059 0.000 0.790 84 G HN 1.071 nan 8.290 nan 0.000 0.631 85 E N 0.169 120.403 120.200 0.057 0.000 2.338 85 E HA -0.043 4.308 4.350 0.000 0.000 0.197 85 E C 1.636 178.262 176.600 0.043 0.000 1.007 85 E CA 1.806 58.237 56.400 0.052 0.000 0.849 85 E CB -0.215 29.519 29.700 0.056 0.000 0.774 85 E HN 0.632 nan 8.360 nan 0.000 0.506 86 D N -0.590 119.832 120.400 0.036 0.000 2.349 86 D HA 0.074 4.714 4.640 0.000 0.000 0.215 86 D C -0.112 176.200 176.300 0.020 0.000 1.016 86 D CA 0.322 54.337 54.000 0.024 0.000 0.870 86 D CB 0.932 41.743 40.800 0.017 0.000 0.917 86 D HN 0.299 nan 8.370 nan 0.000 0.524 87 V N 1.650 121.582 119.914 0.030 0.000 2.384 87 V HA 0.175 4.296 4.120 0.000 0.000 0.287 87 V C -0.382 175.740 176.094 0.046 0.000 1.020 87 V CA -0.906 61.410 62.300 0.027 0.000 0.850 87 V CB 2.048 33.887 31.823 0.027 0.000 0.987 87 V HN -0.150 nan 8.190 nan 0.000 0.436 88 D N 7.387 127.819 120.400 0.053 0.000 2.427 88 D HA 0.383 5.023 4.640 0.000 0.000 0.226 88 D C -1.183 175.166 176.300 0.082 0.000 1.076 88 D CA -2.211 51.845 54.000 0.094 0.000 0.849 88 D CB 2.401 43.273 40.800 0.121 0.000 1.052 88 D HN 0.232 nan 8.370 nan 0.000 0.515 89 P HA -0.123 nan 4.420 nan 0.000 0.219 89 P C 1.113 178.336 177.300 -0.127 0.000 1.146 89 P CA 0.883 63.925 63.100 -0.097 0.000 0.808 89 P CB 0.075 31.643 31.700 -0.221 0.000 0.779 90 W N 0.749 122.108 121.300 0.098 0.000 2.465 90 W HA -0.019 4.641 4.660 0.000 0.000 0.268 90 W C 2.365 179.016 176.519 0.219 0.000 1.242 90 W CA 0.438 57.876 57.345 0.155 0.000 1.248 90 W CB -0.453 29.050 29.460 0.071 0.000 1.118 90 W HN -0.112 nan 8.180 nan 0.000 0.587 91 K N 0.021 120.601 120.400 0.301 0.000 2.103 91 K HA -0.016 4.304 4.320 0.000 0.000 0.204 91 K C 2.121 178.841 176.600 0.201 0.000 1.052 91 K CA 1.353 57.771 56.287 0.219 0.000 0.945 91 K CB -1.050 31.523 32.500 0.121 0.000 0.722 91 K HN 0.162 nan 8.250 nan 0.000 0.443 92 A N 0.999 123.917 122.820 0.163 0.000 1.898 92 A HA -0.152 4.168 4.320 0.000 0.000 0.216 92 A C 2.089 179.792 177.584 0.199 0.000 1.181 92 A CA 1.146 53.273 52.037 0.149 0.000 0.620 92 A CB -0.712 18.339 19.000 0.085 0.000 0.819 92 A HN 0.306 nan 8.150 nan 0.000 0.442 93 F N 1.115 121.113 119.950 0.079 0.000 2.095 93 F HA -0.204 4.323 4.527 0.001 0.000 0.298 93 F C 2.095 178.034 175.800 0.231 0.000 1.104 93 F CA 2.375 60.462 58.000 0.144 0.000 1.232 93 F CB -0.343 38.692 39.000 0.058 0.000 0.987 93 F HN 0.302 nan 8.300 nan 0.000 0.475 94 E N -0.274 119.985 120.200 0.098 0.000 2.058 94 E HA -0.282 4.068 4.350 0.000 0.000 0.194 94 E C 2.193 178.751 176.600 -0.070 0.000 0.997 94 E CA 1.975 58.348 56.400 -0.045 0.000 0.801 94 E CB -0.671 29.133 29.700 0.173 0.000 0.746 94 E HN 0.673 nan 8.360 nan 0.000 0.450 95 H N -0.330 118.728 119.070 -0.019 0.000 2.321 95 H HA -0.017 4.539 4.556 0.000 0.000 0.300 95 H C 1.977 177.290 175.328 -0.025 0.000 1.087 95 H CA 2.036 58.078 56.048 -0.010 0.000 1.319 95 H CB -0.272 29.506 29.762 0.026 0.000 1.379 95 H HN 0.183 nan 8.280 nan 0.000 0.501 96 L N 0.190 121.383 121.223 -0.049 0.000 2.046 96 L HA -0.156 4.184 4.340 0.000 0.000 0.208 96 L C 2.704 179.583 176.870 0.015 0.000 1.077 96 L CA 1.375 56.203 54.840 -0.021 0.000 0.747 96 L CB -0.486 41.628 42.059 0.092 0.000 0.896 96 L HN 0.243 nan 8.230 nan 0.000 0.432 97 K N 1.328 121.629 120.400 -0.165 0.000 2.063 97 K HA -0.233 4.087 4.320 0.000 0.000 0.208 97 K C 2.261 178.693 176.600 -0.279 0.000 1.048 97 K CA 2.239 58.267 56.287 -0.433 0.000 0.928 97 K CB -0.077 31.915 32.500 -0.846 0.000 0.713 97 K HN 0.268 nan 8.250 nan 0.000 0.442 98 K N 0.393 120.644 120.400 -0.247 0.000 2.031 98 K HA 0.083 4.403 4.320 0.000 0.000 0.205 98 K C 2.305 178.792 176.600 -0.188 0.000 1.049 98 K CA 1.465 57.636 56.287 -0.193 0.000 0.939 98 K CB -1.081 31.318 32.500 -0.168 0.000 0.717 98 K HN 0.368 nan 8.250 nan 0.000 0.438 99 A N 0.247 122.902 122.820 -0.274 0.000 1.933 99 A HA 0.120 4.441 4.320 0.000 0.000 0.218 99 A C 2.159 179.681 177.584 -0.105 0.000 1.175 99 A CA 1.567 53.467 52.037 -0.229 0.000 0.628 99 A CB -0.140 18.651 19.000 -0.348 0.000 0.814 99 A HN 0.348 nan 8.150 nan 0.000 0.444 100 L N -0.988 120.203 121.223 -0.054 0.000 2.567 100 L HA 0.122 4.462 4.340 0.000 0.000 0.225 100 L C 0.275 177.145 176.870 0.000 0.000 1.119 100 L CA 0.434 55.282 54.840 0.014 0.000 0.871 100 L CB -0.081 42.056 42.059 0.130 0.000 1.036 100 L HN 0.312 nan 8.230 nan 0.000 0.459 101 K N -1.072 119.298 120.400 -0.050 0.000 3.096 101 K HA -0.190 4.131 4.320 0.000 0.000 0.266 101 K C 0.329 176.899 176.600 -0.049 0.000 1.043 101 K CA 0.900 57.156 56.287 -0.052 0.000 0.758 101 K CB -2.512 29.974 32.500 -0.022 0.000 1.260 101 K HN 0.263 nan 8.250 nan 0.000 0.481 102 A N 1.328 124.078 122.820 -0.117 0.000 2.477 102 A HA 0.259 4.579 4.320 0.000 0.000 0.246 102 A C 1.179 178.702 177.584 -0.102 0.000 1.078 102 A CA -0.043 51.910 52.037 -0.140 0.000 0.770 102 A CB 0.402 19.117 19.000 -0.474 0.000 1.011 102 A HN 0.219 nan 8.150 nan 0.000 0.494 103 K N 0.791 121.188 120.400 -0.005 0.000 2.354 103 K HA 0.129 4.449 4.320 0.000 0.000 0.194 103 K C 0.538 177.169 176.600 0.052 0.000 1.038 103 K CA 0.525 56.823 56.287 0.018 0.000 1.052 103 K CB 0.340 32.867 32.500 0.044 0.000 0.861 103 K HN 0.742 nan 8.250 nan 0.000 0.535 104 R N 0.522 121.084 120.500 0.102 0.000 2.515 104 R HA 0.309 4.650 4.340 0.000 0.000 0.278 104 R C -1.546 174.914 176.300 0.267 0.000 1.107 104 R CA -0.494 55.725 56.100 0.197 0.000 0.945 104 R CB 1.573 32.024 30.300 0.252 0.000 1.219 104 R HN -0.088 nan 8.270 nan 0.000 0.434 105 V N 0.128 120.179 119.914 0.228 0.000 2.962 105 V HA 0.663 4.783 4.120 0.000 0.000 0.313 105 V C -1.407 174.886 176.094 0.331 0.000 1.099 105 V CA -0.692 61.749 62.300 0.234 0.000 0.971 105 V CB 2.042 33.948 31.823 0.138 0.000 1.028 105 V HN 0.886 nan 8.190 nan 0.000 0.430 106 H N 2.054 121.279 119.070 0.259 0.000 2.782 106 H HA 0.802 5.358 4.556 0.000 0.000 0.347 106 H C -2.065 173.357 175.328 0.156 0.000 1.038 106 H CA -0.289 55.887 56.048 0.213 0.000 1.255 106 H CB 2.141 32.065 29.762 0.270 0.000 1.623 106 H HN 0.722 nan 8.280 nan 0.000 0.525 107 V N 5.603 125.443 119.914 -0.123 0.000 2.709 107 V HA 0.326 4.447 4.120 0.000 0.000 0.308 107 V C -0.352 175.672 176.094 -0.117 0.000 1.062 107 V CA -0.825 61.450 62.300 -0.042 0.000 0.901 107 V CB 2.069 33.849 31.823 -0.072 0.000 1.003 107 V HN 0.502 nan 8.190 nan 0.000 0.425 108 V N 3.285 123.143 119.914 -0.094 0.000 2.495 108 V HA 0.484 4.604 4.120 0.000 0.000 0.298 108 V C -0.180 175.731 176.094 -0.304 0.000 1.031 108 V CA -0.557 61.629 62.300 -0.190 0.000 0.871 108 V CB 1.805 33.506 31.823 -0.204 0.000 0.988 108 V HN 0.983 nan 8.190 nan 0.000 0.432 109 E N 3.261 123.299 120.200 -0.270 0.000 2.133 109 E HA 0.466 4.817 4.350 0.000 0.000 0.274 109 E C -1.092 175.320 176.600 -0.314 0.000 0.930 109 E CA -0.578 55.686 56.400 -0.226 0.000 0.770 109 E CB 0.837 30.543 29.700 0.009 0.000 1.104 109 E HN 0.814 nan 8.360 nan 0.000 0.403 110 H N 2.390 121.372 119.070 -0.148 0.000 2.472 110 H HA 0.252 4.809 4.556 0.001 0.000 0.338 110 H C -0.717 174.530 175.328 -0.136 0.000 1.133 110 H CA -0.766 55.197 56.048 -0.141 0.000 1.216 110 H CB 1.465 31.112 29.762 -0.191 0.000 1.497 110 H HN 0.440 nan 8.280 nan 0.000 0.500 111 E N 3.095 123.315 120.200 0.032 0.000 2.046 111 E HA 0.190 4.540 4.350 0.000 0.000 0.279 111 E C -0.332 176.228 176.600 -0.067 0.000 0.989 111 E CA -0.882 55.491 56.400 -0.045 0.000 0.798 111 E CB 0.767 30.439 29.700 -0.046 0.000 1.086 111 E HN 0.207 nan 8.360 nan 0.000 0.399 112 R N 1.352 121.773 120.500 -0.131 0.000 2.265 112 R HA 0.309 4.649 4.340 0.000 0.000 0.314 112 R C 0.605 176.880 176.300 -0.042 0.000 1.053 112 R CA -0.519 55.516 56.100 -0.108 0.000 0.931 112 R CB 0.827 30.979 30.300 -0.247 0.000 1.024 112 R HN 0.851 nan 8.270 nan 0.000 0.457 113 G N 3.215 112.010 108.800 -0.009 0.000 2.368 113 G HA2 -0.321 3.639 3.960 0.000 0.000 0.290 113 G HA3 -0.321 3.639 3.960 0.000 0.000 0.290 113 G C -0.027 174.833 174.900 -0.067 0.000 1.098 113 G CA -0.197 44.905 45.100 0.003 0.000 1.073 113 G HN 0.546 nan 8.290 nan 0.000 0.511 114 R N -0.703 119.763 120.500 -0.055 0.000 2.570 114 R HA 0.196 4.536 4.340 0.000 0.000 0.277 114 R C 1.258 177.574 176.300 0.027 0.000 1.039 114 R CA -0.278 55.776 56.100 -0.077 0.000 1.065 114 R CB 0.247 30.535 30.300 -0.019 0.000 0.964 114 R HN 0.374 nan 8.270 nan 0.000 0.428 115 Y N 1.355 121.671 120.300 0.026 0.000 2.274 115 Y HA -0.214 4.336 4.550 0.000 0.000 0.290 115 Y C 1.843 177.755 175.900 0.019 0.000 1.145 115 Y CA 1.492 59.606 58.100 0.023 0.000 1.203 115 Y CB -0.339 38.134 38.460 0.022 0.000 0.984 115 Y HN 0.667 nan 8.280 nan 0.000 0.533 116 D N -1.128 119.375 120.400 0.172 0.000 2.355 116 D HA -0.077 4.564 4.640 0.000 0.000 0.218 116 D C 1.289 177.632 176.300 0.073 0.000 1.004 116 D CA 0.620 54.681 54.000 0.101 0.000 0.880 116 D CB -0.177 40.668 40.800 0.075 0.000 0.911 116 D HN 0.220 nan 8.370 nan 0.000 0.528 117 E N 0.051 120.296 120.200 0.075 0.000 2.307 117 E HA 0.221 4.571 4.350 0.000 0.000 0.195 117 E C 1.185 177.821 176.600 0.060 0.000 0.975 117 E CA -0.028 56.404 56.400 0.054 0.000 0.878 117 E CB 0.974 30.698 29.700 0.040 0.000 0.845 117 E HN 0.406 nan 8.360 nan 0.000 0.488 118 I N 0.000 120.622 120.570 0.086 0.000 2.984 118 I HA 0.000 4.170 4.170 0.000 0.000 0.288 118 I CA 0.000 61.350 61.300 0.084 0.000 1.566 118 I CB 0.000 38.072 38.000 0.119 0.000 1.214 118 I HN 0.000 nan 8.210 nan 0.000 0.494