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 3hsr_1_C DATA FIRST_RESID 3 DATA SEQUENCE GSHMYLSKQL CFLFYVSSKE IIKKYTNYLK EYDLTYTGYI VLMAIENDEK DATA SEQUENCE LNIKKLGERV FLDSGTLTPL LKKLEKKDYV VRTRXXXXXX XLQISLTEQG DATA SEQUENCE KAIKSPLAEI SVKVFNEFNI SEREASDIIN NLRNFVSKNF 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 3 G C 0.000 174.797 174.900 -0.171 0.000 0.946 3 G CA 0.000 45.133 45.100 0.055 0.000 0.502 4 S N -1.018 114.465 115.700 -0.360 0.000 2.419 4 S HA -0.145 4.326 4.470 0.002 0.000 0.233 4 S C 1.518 175.818 174.600 -0.499 0.000 1.016 4 S CA 1.954 59.535 58.200 -1.030 0.000 0.974 4 S CB -0.686 62.281 63.200 -0.388 0.000 0.786 4 S HN 0.666 nan 8.310 nan 0.000 0.492 5 H N -0.338 118.536 119.070 -0.327 0.000 2.491 5 H HA 0.068 4.625 4.556 0.002 0.000 0.290 5 H C 2.052 177.288 175.328 -0.153 0.000 1.050 5 H CA 1.368 57.305 56.048 -0.186 0.000 1.309 5 H CB -0.079 29.625 29.762 -0.096 0.000 1.392 5 H HN 0.468 nan 8.280 nan 0.000 0.554 6 M N 0.979 120.556 119.600 -0.040 0.000 2.171 6 M HA -0.103 4.378 4.480 0.002 0.000 0.260 6 M C 2.123 178.423 176.300 -0.000 0.000 1.087 6 M CA 1.391 56.690 55.300 -0.002 0.000 1.154 6 M CB -0.368 32.257 32.600 0.041 0.000 1.331 6 M HN 0.263 nan 8.290 nan 0.000 0.431 7 Y N -1.015 119.316 120.300 0.052 0.000 2.314 7 Y HA 0.126 4.677 4.550 0.002 0.000 0.293 7 Y C 1.634 177.554 175.900 0.032 0.000 1.129 7 Y CA 0.895 59.014 58.100 0.032 0.000 1.201 7 Y CB -1.137 37.335 38.460 0.020 0.000 0.999 7 Y HN 0.188 nan 8.280 nan 0.000 0.541 8 L N 0.957 122.097 121.223 -0.137 0.000 2.056 8 L HA -0.168 4.173 4.340 0.002 0.000 0.207 8 L C 2.869 179.750 176.870 0.018 0.000 1.078 8 L CA 1.567 56.408 54.840 0.002 0.000 0.749 8 L CB -0.800 41.201 42.059 -0.098 0.000 0.901 8 L HN 0.487 nan 8.230 nan 0.000 0.433 9 S N -0.108 115.584 115.700 -0.014 0.000 2.368 9 S HA -0.208 4.263 4.470 0.002 0.000 0.225 9 S C 1.940 176.582 174.600 0.070 0.000 1.030 9 S CA 0.941 59.154 58.200 0.023 0.000 0.999 9 S CB -0.328 62.879 63.200 0.013 0.000 0.844 9 S HN 0.349 nan 8.310 nan 0.000 0.459 10 K N 0.679 121.126 120.400 0.078 0.000 2.063 10 K HA -0.072 4.249 4.320 0.002 0.000 0.208 10 K C 2.683 179.362 176.600 0.132 0.000 1.048 10 K CA 1.481 57.827 56.287 0.097 0.000 0.928 10 K CB -0.195 32.353 32.500 0.080 0.000 0.713 10 K HN 0.392 nan 8.250 nan 0.000 0.442 11 Q N 0.688 120.561 119.800 0.122 0.000 2.079 11 Q HA -0.084 4.257 4.340 0.002 0.000 0.200 11 Q C 2.309 178.383 176.000 0.123 0.000 0.974 11 Q CA 1.194 57.074 55.803 0.129 0.000 0.840 11 Q CB -0.230 28.567 28.738 0.099 0.000 0.898 11 Q HN 0.347 nan 8.270 nan 0.000 0.430 12 L N -0.174 121.107 121.223 0.096 0.000 1.994 12 L HA -0.223 4.118 4.340 0.002 0.000 0.208 12 L C 2.827 179.830 176.870 0.223 0.000 1.071 12 L CA 1.158 56.061 54.840 0.105 0.000 0.745 12 L CB -0.801 41.334 42.059 0.128 0.000 0.892 12 L HN 0.309 nan 8.230 nan 0.000 0.431 13 C N -0.064 119.366 119.300 0.216 0.000 2.349 13 C HA -0.319 4.142 4.460 0.002 0.000 0.274 13 C C 2.799 177.952 174.990 0.270 0.000 1.178 13 C CA 1.490 60.644 59.018 0.228 0.000 1.769 13 C CB -0.884 26.956 27.740 0.167 0.000 2.047 13 C HN 0.579 nan 8.230 nan 0.000 0.448 14 F N 0.673 120.694 119.950 0.118 0.000 2.146 14 F HA 0.041 4.569 4.527 0.002 0.000 0.298 14 F C 2.012 177.920 175.800 0.180 0.000 1.096 14 F CA 1.681 59.772 58.000 0.152 0.000 1.275 14 F CB -0.369 38.684 39.000 0.089 0.000 1.008 14 F HN 0.185 nan 8.300 nan 0.000 0.480 15 L N -1.431 119.856 121.223 0.107 0.000 2.156 15 L HA -0.168 4.173 4.340 0.002 0.000 0.208 15 L C 2.231 178.981 176.870 -0.200 0.000 1.095 15 L CA 0.701 55.483 54.840 -0.097 0.000 0.770 15 L CB -0.674 41.309 42.059 -0.125 0.000 0.914 15 L HN 0.069 nan 8.230 nan 0.000 0.439 16 F N -0.888 119.039 119.950 -0.038 0.000 2.186 16 F HA -0.228 4.300 4.527 0.001 0.000 0.299 16 F C 2.520 178.281 175.800 -0.065 0.000 1.090 16 F CA 1.131 59.099 58.000 -0.055 0.000 1.307 16 F CB -0.764 38.218 39.000 -0.029 0.000 1.019 16 F HN 0.047 nan 8.300 nan 0.000 0.489 17 Y N 0.362 120.665 120.300 0.005 0.000 2.128 17 Y HA -0.241 4.310 4.550 0.002 0.000 0.284 17 Y C 2.178 177.967 175.900 -0.185 0.000 1.154 17 Y CA 1.837 59.877 58.100 -0.099 0.000 1.149 17 Y CB -0.918 37.445 38.460 -0.161 0.000 0.976 17 Y HN -0.128 nan 8.280 nan 0.000 0.505 18 V N 0.665 120.198 119.914 -0.636 0.000 2.270 18 V HA -0.283 3.838 4.120 0.002 0.000 0.245 18 V C 2.687 178.538 176.094 -0.405 0.000 1.043 18 V CA 2.139 64.019 62.300 -0.699 0.000 1.014 18 V CB -1.275 30.227 31.823 -0.535 0.000 0.645 18 V HN 0.650 nan 8.190 nan 0.000 0.447 19 S N -0.040 115.494 115.700 -0.278 0.000 2.359 19 S HA -0.264 4.207 4.470 0.002 0.000 0.224 19 S C 2.199 176.714 174.600 -0.141 0.000 1.035 19 S CA 1.909 59.983 58.200 -0.209 0.000 1.018 19 S CB -0.868 62.213 63.200 -0.198 0.000 0.876 19 S HN 0.516 nan 8.310 nan 0.000 0.448 20 S N 2.091 117.743 115.700 -0.079 0.000 2.353 20 S HA -0.198 4.273 4.470 0.002 0.000 0.222 20 S C 2.016 176.551 174.600 -0.109 0.000 1.035 20 S CA 1.790 59.963 58.200 -0.045 0.000 1.025 20 S CB -0.659 62.547 63.200 0.011 0.000 0.902 20 S HN 0.650 nan 8.310 nan 0.000 0.440 21 K N 0.279 120.568 120.400 -0.186 0.000 2.074 21 K HA -0.148 4.173 4.320 0.002 0.000 0.209 21 K C 1.974 178.499 176.600 -0.125 0.000 1.048 21 K CA 1.760 57.933 56.287 -0.190 0.000 0.926 21 K CB -0.171 32.121 32.500 -0.347 0.000 0.713 21 K HN 0.377 nan 8.250 nan 0.000 0.444 22 E N 0.429 120.562 120.200 -0.112 0.000 2.158 22 E HA -0.092 4.259 4.350 0.002 0.000 0.191 22 E C 2.121 178.808 176.600 0.145 0.000 0.982 22 E CA 0.729 57.130 56.400 0.001 0.000 0.823 22 E CB -0.050 29.655 29.700 0.008 0.000 0.766 22 E HN 0.428 nan 8.360 nan 0.000 0.468 23 I N 0.982 121.631 120.570 0.132 0.000 2.202 23 I HA -0.241 3.930 4.170 0.002 0.000 0.242 23 I C 2.394 178.631 176.117 0.199 0.000 1.091 23 I CA 0.918 62.391 61.300 0.288 0.000 1.368 23 I CB -0.235 37.884 38.000 0.198 0.000 1.058 23 I HN 0.006 nan 8.210 nan 0.000 0.410 24 I N 0.654 121.199 120.570 -0.041 0.000 2.335 24 I HA -0.331 3.840 4.170 0.002 0.000 0.251 24 I C 2.595 178.672 176.117 -0.067 0.000 1.129 24 I CA 1.342 62.494 61.300 -0.247 0.000 1.402 24 I CB -0.416 37.345 38.000 -0.398 0.000 1.069 24 I HN 0.213 nan 8.210 nan 0.000 0.424 25 K N 1.310 121.694 120.400 -0.027 0.000 2.097 25 K HA -0.206 4.115 4.320 0.002 0.000 0.206 25 K C 2.067 178.643 176.600 -0.040 0.000 1.049 25 K CA 1.404 57.674 56.287 -0.028 0.000 0.933 25 K CB 0.078 32.560 32.500 -0.031 0.000 0.717 25 K HN 0.285 nan 8.250 nan 0.000 0.442 26 K N -0.540 119.844 120.400 -0.027 0.000 2.031 26 K HA -0.139 4.182 4.320 0.002 0.000 0.205 26 K C 2.180 178.735 176.600 -0.075 0.000 1.049 26 K CA 1.419 57.626 56.287 -0.133 0.000 0.939 26 K CB -0.267 32.123 32.500 -0.184 0.000 0.717 26 K HN 0.183 nan 8.250 nan 0.000 0.438 27 Y N 1.673 121.981 120.300 0.014 0.000 2.128 27 Y HA -0.249 4.302 4.550 0.002 0.000 0.284 27 Y C 2.747 178.667 175.900 0.035 0.000 1.154 27 Y CA 1.645 59.775 58.100 0.049 0.000 1.149 27 Y CB -0.657 37.813 38.460 0.016 0.000 0.976 27 Y HN 0.080 nan 8.280 nan 0.000 0.505 28 T N 0.034 114.681 114.554 0.156 0.000 2.759 28 T HA -0.249 4.102 4.350 0.002 0.000 0.269 28 T C 1.817 176.542 174.700 0.041 0.000 1.042 28 T CA 1.472 63.634 62.100 0.102 0.000 1.140 28 T CB -0.478 68.425 68.868 0.058 0.000 0.864 28 T HN 0.469 nan 8.240 nan 0.000 0.455 29 N N 0.081 118.746 118.700 -0.057 0.000 2.058 29 N HA -0.147 4.594 4.740 0.002 0.000 0.191 29 N C 1.599 177.038 175.510 -0.117 0.000 1.037 29 N CA 1.351 54.308 53.050 -0.156 0.000 0.848 29 N CB -0.214 38.072 38.487 -0.336 0.000 1.021 29 N HN 0.368 nan 8.380 nan 0.000 0.422 30 Y N 1.120 121.414 120.300 -0.009 0.000 2.352 30 Y HA 0.030 4.581 4.550 0.002 0.000 0.292 30 Y C 2.157 178.138 175.900 0.134 0.000 1.136 30 Y CA 0.616 58.731 58.100 0.024 0.000 1.227 30 Y CB -0.172 38.266 38.460 -0.037 0.000 0.991 30 Y HN 0.100 nan 8.280 nan 0.000 0.545 31 L N -0.632 120.759 121.223 0.280 0.000 2.446 31 L HA -0.070 4.271 4.340 0.002 0.000 0.219 31 L C 2.340 179.368 176.870 0.263 0.000 1.116 31 L CA 0.499 55.532 54.840 0.322 0.000 0.844 31 L CB -0.304 41.889 42.059 0.223 0.000 0.970 31 L HN 0.070 nan 8.230 nan 0.000 0.457 32 K N 1.008 121.497 120.400 0.148 0.000 2.059 32 K HA -0.300 4.022 4.320 0.002 0.000 0.212 32 K C 1.968 178.593 176.600 0.043 0.000 1.050 32 K CA 1.939 58.275 56.287 0.081 0.000 0.927 32 K CB -0.033 32.485 32.500 0.030 0.000 0.714 32 K HN 0.245 nan 8.250 nan 0.000 0.447 33 E N -0.923 119.261 120.200 -0.027 0.000 2.219 33 E HA -0.215 4.136 4.350 0.002 0.000 0.198 33 E C 1.075 177.488 176.600 -0.312 0.000 0.998 33 E CA 1.406 57.675 56.400 -0.219 0.000 0.818 33 E CB 0.030 29.492 29.700 -0.396 0.000 0.741 33 E HN 0.470 nan 8.360 nan 0.000 0.477 34 Y N -0.601 119.762 120.300 0.105 0.000 2.449 34 Y HA 0.119 4.670 4.550 0.002 0.000 0.254 34 Y C 0.380 176.397 175.900 0.193 0.000 1.140 34 Y CA 0.339 58.525 58.100 0.143 0.000 1.272 34 Y CB 0.615 39.137 38.460 0.104 0.000 1.114 34 Y HN -0.060 nan 8.280 nan 0.000 0.525 35 D N 0.673 121.217 120.400 0.240 0.000 2.746 35 D HA -0.188 4.453 4.640 0.002 0.000 0.236 35 D C -1.092 175.358 176.300 0.249 0.000 1.129 35 D CA 0.554 54.675 54.000 0.202 0.000 0.691 35 D CB -1.203 39.698 40.800 0.169 0.000 1.077 35 D HN 0.262 nan 8.370 nan 0.000 0.432 36 L N 0.357 121.733 121.223 0.256 0.000 2.365 36 L HA 0.523 4.864 4.340 0.002 0.000 0.273 36 L C 1.110 178.095 176.870 0.193 0.000 1.000 36 L CA -0.673 54.306 54.840 0.231 0.000 0.819 36 L CB 1.938 44.131 42.059 0.225 0.000 1.284 36 L HN 0.134 nan 8.230 nan 0.000 0.418 37 T N -1.962 112.693 114.554 0.168 0.000 2.828 37 T HA 0.067 4.419 4.350 0.002 0.000 0.290 37 T C 0.975 175.801 174.700 0.211 0.000 1.019 37 T CA -0.172 62.031 62.100 0.172 0.000 1.031 37 T CB 0.852 69.803 68.868 0.138 0.000 1.001 37 T HN 0.509 nan 8.240 nan 0.000 0.531 38 Y N 2.056 122.413 120.300 0.096 0.000 2.114 38 Y HA -0.163 4.388 4.550 0.002 0.000 0.282 38 Y C 2.651 178.628 175.900 0.128 0.000 1.165 38 Y CA 2.530 60.686 58.100 0.094 0.000 1.148 38 Y CB -1.228 37.249 38.460 0.029 0.000 0.972 38 Y HN 0.796 nan 8.280 nan 0.000 0.504 39 T N -0.326 114.227 114.554 -0.001 0.000 2.833 39 T HA -0.117 4.234 4.350 0.002 0.000 0.269 39 T C 2.017 176.667 174.700 -0.083 0.000 1.054 39 T CA 1.230 63.263 62.100 -0.112 0.000 1.135 39 T CB -0.956 67.909 68.868 -0.004 0.000 0.869 39 T HN 0.586 nan 8.240 nan 0.000 0.466 40 G N 0.246 109.051 108.800 0.008 0.000 2.408 40 G HA2 -0.201 3.761 3.960 0.002 0.000 0.217 40 G HA3 -0.201 3.761 3.960 0.002 0.000 0.217 40 G C 1.343 176.236 174.900 -0.013 0.000 1.150 40 G CA 0.626 45.739 45.100 0.021 0.000 0.776 40 G HN 0.600 nan 8.290 nan 0.000 0.542 41 Y N 1.225 121.450 120.300 -0.126 0.000 2.181 41 Y HA -0.098 4.453 4.550 0.002 0.000 0.288 41 Y C 2.470 178.236 175.900 -0.224 0.000 1.146 41 Y CA 1.090 59.092 58.100 -0.164 0.000 1.164 41 Y CB -0.100 38.294 38.460 -0.110 0.000 0.982 41 Y HN 0.091 nan 8.280 nan 0.000 0.515 42 I N -0.165 120.123 120.570 -0.469 0.000 2.208 42 I HA -0.274 3.897 4.170 0.002 0.000 0.245 42 I C 2.409 178.299 176.117 -0.378 0.000 1.097 42 I CA 1.355 62.318 61.300 -0.560 0.000 1.363 42 I CB -1.319 36.406 38.000 -0.458 0.000 1.051 42 I HN 0.236 nan 8.210 nan 0.000 0.413 43 V N 1.114 120.879 119.914 -0.248 0.000 2.287 43 V HA -0.276 3.845 4.120 0.002 0.000 0.248 43 V C 2.606 178.590 176.094 -0.184 0.000 1.053 43 V CA 1.597 63.796 62.300 -0.168 0.000 1.027 43 V CB -0.580 31.185 31.823 -0.096 0.000 0.646 43 V HN 0.333 nan 8.190 nan 0.000 0.447 44 L N -1.212 119.884 121.223 -0.211 0.000 2.046 44 L HA -0.182 4.159 4.340 0.002 0.000 0.208 44 L C 2.615 179.343 176.870 -0.237 0.000 1.077 44 L CA 1.211 55.932 54.840 -0.199 0.000 0.747 44 L CB -0.530 41.396 42.059 -0.221 0.000 0.896 44 L HN 0.308 nan 8.230 nan 0.000 0.432 45 M N -0.409 118.975 119.600 -0.361 0.000 2.213 45 M HA -0.118 4.363 4.480 0.002 0.000 0.263 45 M C 2.436 178.600 176.300 -0.226 0.000 1.062 45 M CA 1.630 56.725 55.300 -0.341 0.000 1.105 45 M CB -1.293 30.979 32.600 -0.546 0.000 1.385 45 M HN 0.253 nan 8.290 nan 0.000 0.417 46 A N -0.146 122.548 122.820 -0.210 0.000 2.066 46 A HA 0.057 4.379 4.320 0.002 0.000 0.218 46 A C 1.261 178.782 177.584 -0.105 0.000 1.157 46 A CA 0.315 52.267 52.037 -0.141 0.000 0.670 46 A CB -0.456 18.466 19.000 -0.130 0.000 0.804 46 A HN 0.407 nan 8.150 nan 0.000 0.453 47 I N 1.646 122.153 120.570 -0.105 0.000 2.337 47 I HA 0.125 4.296 4.170 0.002 0.000 0.291 47 I C -0.211 175.866 176.117 -0.067 0.000 1.046 47 I CA -0.621 60.633 61.300 -0.076 0.000 1.324 47 I CB 0.717 38.677 38.000 -0.065 0.000 1.409 47 I HN 0.135 nan 8.210 nan 0.000 0.494 48 E N 4.735 124.903 120.200 -0.054 0.000 2.418 48 E HA 0.002 4.353 4.350 0.002 0.000 0.261 48 E C 0.618 177.196 176.600 -0.037 0.000 1.070 48 E CA 0.108 56.480 56.400 -0.045 0.000 0.931 48 E CB 0.588 30.266 29.700 -0.037 0.000 0.954 48 E HN 0.434 nan 8.360 nan 0.000 0.439 49 N N 1.290 119.971 118.700 -0.033 0.000 2.309 49 N HA -0.140 4.601 4.740 0.002 0.000 0.182 49 N C 0.449 175.948 175.510 -0.018 0.000 1.018 49 N CA 0.997 54.032 53.050 -0.025 0.000 0.876 49 N CB 0.061 38.535 38.487 -0.022 0.000 0.972 49 N HN 0.415 nan 8.380 nan 0.000 0.434 50 D N -0.664 119.725 120.400 -0.018 0.000 2.427 50 D HA 0.035 4.676 4.640 0.002 0.000 0.224 50 D C -0.133 176.158 176.300 -0.016 0.000 1.157 50 D CA -0.100 53.891 54.000 -0.014 0.000 0.828 50 D CB -0.441 40.352 40.800 -0.013 0.000 0.974 50 D HN 0.280 nan 8.370 nan 0.000 0.498 51 E N 0.399 120.588 120.200 -0.019 0.000 2.199 51 E HA 0.396 4.747 4.350 0.002 0.000 0.269 51 E C -1.131 175.457 176.600 -0.020 0.000 0.899 51 E CA -0.870 55.518 56.400 -0.021 0.000 0.772 51 E CB 1.431 31.114 29.700 -0.028 0.000 1.155 51 E HN -0.160 nan 8.360 nan 0.000 0.408 52 K N 3.537 123.926 120.400 -0.019 0.000 2.244 52 K HA 0.511 4.832 4.320 0.002 0.000 0.260 52 K C -1.534 175.052 176.600 -0.022 0.000 0.951 52 K CA -0.707 55.569 56.287 -0.018 0.000 0.826 52 K CB 1.208 33.699 32.500 -0.015 0.000 1.108 52 K HN 0.357 nan 8.250 nan 0.000 0.433 53 L N 3.267 124.475 121.223 -0.024 0.000 2.472 53 L HA 0.413 4.754 4.340 0.002 0.000 0.260 53 L C -1.444 175.408 176.870 -0.030 0.000 0.963 53 L CA -0.498 54.324 54.840 -0.030 0.000 0.829 53 L CB 1.890 43.927 42.059 -0.037 0.000 1.348 53 L HN 0.784 nan 8.230 nan 0.000 0.408 54 N N 3.323 122.004 118.700 -0.032 0.000 2.493 54 N HA 0.220 4.962 4.740 0.002 0.000 0.275 54 N C 0.898 176.385 175.510 -0.038 0.000 1.186 54 N CA -0.315 52.716 53.050 -0.031 0.000 0.978 54 N CB 0.858 39.327 38.487 -0.029 0.000 1.184 54 N HN 0.787 nan 8.380 nan 0.000 0.487 55 I N -0.409 120.141 120.570 -0.034 0.000 2.361 55 I HA -0.240 3.931 4.170 0.002 0.000 0.251 55 I C 1.330 177.418 176.117 -0.049 0.000 1.133 55 I CA 1.302 62.579 61.300 -0.038 0.000 1.413 55 I CB 0.029 38.012 38.000 -0.029 0.000 1.073 55 I HN 0.481 nan 8.210 nan 0.000 0.424 56 K N 0.813 121.184 120.400 -0.048 0.000 2.062 56 K HA -0.208 4.113 4.320 0.002 0.000 0.205 56 K C 1.976 178.530 176.600 -0.077 0.000 1.051 56 K CA 1.308 57.559 56.287 -0.059 0.000 0.941 56 K CB -0.502 31.968 32.500 -0.050 0.000 0.719 56 K HN 0.341 nan 8.250 nan 0.000 0.440 57 K N 1.052 121.410 120.400 -0.070 0.000 2.057 57 K HA -0.126 4.195 4.320 0.002 0.000 0.207 57 K C 2.125 178.667 176.600 -0.097 0.000 1.049 57 K CA 0.867 57.106 56.287 -0.081 0.000 0.931 57 K CB -0.170 32.292 32.500 -0.063 0.000 0.714 57 K HN -0.029 nan 8.250 nan 0.000 0.440 58 L N 0.761 121.934 121.223 -0.083 0.000 2.046 58 L HA 0.005 4.346 4.340 0.002 0.000 0.208 58 L C 2.150 178.956 176.870 -0.107 0.000 1.077 58 L CA 2.261 57.049 54.840 -0.086 0.000 0.747 58 L CB -0.948 41.071 42.059 -0.067 0.000 0.896 58 L HN 0.306 nan 8.230 nan 0.000 0.432 59 G N -1.211 107.525 108.800 -0.106 0.000 2.418 59 G HA2 -0.244 3.717 3.960 0.002 0.000 0.217 59 G HA3 -0.244 3.717 3.960 0.002 0.000 0.217 59 G C 1.407 176.184 174.900 -0.204 0.000 1.158 59 G CA 0.782 45.809 45.100 -0.121 0.000 0.771 59 G HN 0.522 nan 8.290 nan 0.000 0.545 60 E N -0.183 119.882 120.200 -0.226 0.000 2.049 60 E HA -0.174 4.177 4.350 0.002 0.000 0.198 60 E C 2.523 178.822 176.600 -0.502 0.000 1.007 60 E CA 0.973 57.161 56.400 -0.353 0.000 0.809 60 E CB -0.172 29.383 29.700 -0.242 0.000 0.749 60 E HN 0.349 nan 8.360 nan 0.000 0.450 61 R N 0.840 121.166 120.500 -0.291 0.000 2.096 61 R HA -0.124 4.217 4.340 0.002 0.000 0.235 61 R C 2.026 178.245 176.300 -0.134 0.000 1.127 61 R CA 1.690 57.664 56.100 -0.209 0.000 0.968 61 R CB 0.065 30.296 30.300 -0.115 0.000 0.861 61 R HN 0.242 nan 8.270 nan 0.000 0.440 62 V N -3.393 116.454 119.914 -0.112 0.000 3.376 62 V HA 0.268 4.389 4.120 0.002 0.000 0.313 62 V C -0.161 176.035 176.094 0.171 0.000 1.393 62 V CA -0.347 61.984 62.300 0.052 0.000 1.125 62 V CB -0.632 31.169 31.823 -0.037 0.000 1.037 62 V HN 0.245 nan 8.190 nan 0.000 0.440 63 F N -0.887 118.984 119.950 -0.133 0.000 3.074 63 F HA -0.189 4.339 4.527 0.001 0.000 0.287 63 F C 0.172 175.904 175.800 -0.114 0.000 0.932 63 F CA 0.557 58.466 58.000 -0.152 0.000 0.995 63 F CB -1.892 36.973 39.000 -0.225 0.000 0.966 63 F HN 0.233 nan 8.300 nan 0.000 0.721 64 L N 0.092 121.302 121.223 -0.022 0.000 2.342 64 L HA 0.509 4.850 4.340 0.002 0.000 0.271 64 L C 0.423 177.271 176.870 -0.036 0.000 1.008 64 L CA -1.066 53.765 54.840 -0.015 0.000 0.818 64 L CB 1.556 43.601 42.059 -0.023 0.000 1.296 64 L HN -0.084 nan 8.230 nan 0.000 0.427 65 D N 0.555 120.944 120.400 -0.019 0.000 2.329 65 D HA 0.116 4.757 4.640 0.002 0.000 0.246 65 D C 0.754 177.041 176.300 -0.022 0.000 1.111 65 D CA -0.142 53.845 54.000 -0.022 0.000 0.941 65 D CB 1.816 42.611 40.800 -0.008 0.000 1.169 65 D HN 0.464 nan 8.370 nan 0.000 0.441 66 S N 0.846 116.531 115.700 -0.024 0.000 2.383 66 S HA -0.133 4.338 4.470 0.002 0.000 0.229 66 S C 1.980 176.573 174.600 -0.012 0.000 1.030 66 S CA 1.194 59.382 58.200 -0.021 0.000 1.002 66 S CB -0.272 62.916 63.200 -0.020 0.000 0.829 66 S HN 0.729 nan 8.310 nan 0.000 0.467 67 G N 0.791 109.586 108.800 -0.007 0.000 2.479 67 G HA2 -0.180 3.781 3.960 0.002 0.000 0.220 67 G HA3 -0.180 3.781 3.960 0.002 0.000 0.220 67 G C 1.335 176.236 174.900 0.002 0.000 1.115 67 G CA 1.492 46.591 45.100 -0.001 0.000 0.757 67 G HN 0.508 nan 8.290 nan 0.000 0.560 68 T N 0.258 114.812 114.554 0.000 0.000 2.983 68 T HA 0.075 4.426 4.350 0.002 0.000 0.250 68 T C 2.127 176.828 174.700 0.001 0.000 1.037 68 T CA 0.333 62.435 62.100 0.005 0.000 1.142 68 T CB -0.085 68.787 68.868 0.006 0.000 0.876 68 T HN 0.081 nan 8.240 nan 0.000 0.455 69 L N 1.562 122.780 121.223 -0.008 0.000 2.056 69 L HA -0.010 4.331 4.340 0.002 0.000 0.207 69 L C 2.484 179.350 176.870 -0.007 0.000 1.078 69 L CA 1.779 56.611 54.840 -0.013 0.000 0.749 69 L CB -1.330 40.714 42.059 -0.025 0.000 0.901 69 L HN 0.202 nan 8.230 nan 0.000 0.433 70 T N 1.245 115.795 114.554 -0.006 0.000 2.580 70 T HA -0.131 4.220 4.350 0.002 0.000 0.265 70 T C -0.537 174.164 174.700 0.002 0.000 1.063 70 T CA 2.260 64.358 62.100 -0.003 0.000 1.170 70 T CB -1.317 67.549 68.868 -0.004 0.000 0.863 70 T HN 0.349 nan 8.240 nan 0.000 0.418 71 P HA 0.006 nan 4.420 nan 0.000 0.220 71 P C 1.701 179.011 177.300 0.016 0.000 1.148 71 P CA 0.734 63.841 63.100 0.011 0.000 0.803 71 P CB -0.166 31.542 31.700 0.013 0.000 0.782 72 L N -0.351 120.881 121.223 0.015 0.000 2.027 72 L HA -0.064 4.277 4.340 0.002 0.000 0.206 72 L C 2.461 179.346 176.870 0.025 0.000 1.074 72 L CA 1.597 56.450 54.840 0.022 0.000 0.745 72 L CB -1.398 40.671 42.059 0.016 0.000 0.898 72 L HN -0.204 nan 8.230 nan 0.000 0.433 73 L N -0.639 120.593 121.223 0.014 0.000 2.191 73 L HA -0.205 4.136 4.340 0.002 0.000 0.212 73 L C 2.532 179.413 176.870 0.019 0.000 1.103 73 L CA 1.143 55.993 54.840 0.016 0.000 0.769 73 L CB -0.601 41.460 42.059 0.004 0.000 0.908 73 L HN 0.275 nan 8.230 nan 0.000 0.438 74 K N 0.124 120.533 120.400 0.014 0.000 2.057 74 K HA -0.161 4.161 4.320 0.002 0.000 0.206 74 K C 2.119 178.728 176.600 0.014 0.000 1.050 74 K CA 1.167 57.460 56.287 0.011 0.000 0.935 74 K CB -0.037 32.468 32.500 0.009 0.000 0.715 74 K HN 0.296 nan 8.250 nan 0.000 0.439 75 K N 0.808 121.223 120.400 0.024 0.000 2.062 75 K HA -0.039 4.283 4.320 0.002 0.000 0.205 75 K C 2.163 178.786 176.600 0.039 0.000 1.051 75 K CA 0.869 57.174 56.287 0.030 0.000 0.941 75 K CB -0.077 32.449 32.500 0.043 0.000 0.719 75 K HN 0.075 nan 8.250 nan 0.000 0.440 76 L N 1.480 122.742 121.223 0.065 0.000 2.141 76 L HA -0.195 4.146 4.340 0.002 0.000 0.209 76 L C 2.582 179.483 176.870 0.052 0.000 1.094 76 L CA 1.251 56.157 54.840 0.110 0.000 0.763 76 L CB -0.517 41.621 42.059 0.131 0.000 0.908 76 L HN 0.315 nan 8.230 nan 0.000 0.437 77 E N 0.395 120.610 120.200 0.025 0.000 2.072 77 E HA -0.230 4.121 4.350 0.002 0.000 0.191 77 E C 1.811 178.393 176.600 -0.029 0.000 0.985 77 E CA 0.927 57.328 56.400 0.003 0.000 0.801 77 E CB -0.261 29.441 29.700 0.004 0.000 0.750 77 E HN 0.386 nan 8.360 nan 0.000 0.452 78 K N 0.801 121.183 120.400 -0.029 0.000 2.283 78 K HA -0.056 4.266 4.320 0.002 0.000 0.202 78 K C 1.580 178.122 176.600 -0.095 0.000 1.048 78 K CA 0.920 57.179 56.287 -0.046 0.000 0.948 78 K CB 0.001 32.485 32.500 -0.027 0.000 0.742 78 K HN 0.155 nan 8.250 nan 0.000 0.458 79 K N 0.664 120.974 120.400 -0.151 0.000 2.417 79 K HA -0.006 4.315 4.320 0.002 0.000 0.196 79 K C -0.497 175.794 176.600 -0.515 0.000 1.023 79 K CA 0.023 56.102 56.287 -0.346 0.000 1.122 79 K CB 0.432 32.674 32.500 -0.429 0.000 0.850 79 K HN -0.010 nan 8.250 nan 0.000 0.521 80 D N -0.927 119.320 120.400 -0.255 0.000 2.945 80 D HA -0.206 4.435 4.640 0.002 0.000 0.225 80 D C -0.002 176.247 176.300 -0.085 0.000 1.158 80 D CA 0.992 54.897 54.000 -0.159 0.000 0.805 80 D CB -1.193 39.522 40.800 -0.143 0.000 1.098 80 D HN 0.304 nan 8.370 nan 0.000 0.426 81 Y N -0.828 119.483 120.300 0.019 0.000 2.436 81 Y HA 0.297 4.848 4.550 0.002 0.000 0.288 81 Y C 1.431 177.332 175.900 0.002 0.000 1.112 81 Y CA 0.290 58.399 58.100 0.015 0.000 1.220 81 Y CB 0.657 39.129 38.460 0.020 0.000 1.073 81 Y HN -0.061 nan 8.280 nan 0.000 0.552 82 V N -0.082 119.916 119.914 0.140 0.000 2.823 82 V HA 0.624 4.746 4.120 0.002 0.000 0.312 82 V C -0.995 175.122 176.094 0.038 0.000 1.072 82 V CA -1.200 61.144 62.300 0.074 0.000 0.937 82 V CB 2.695 34.554 31.823 0.062 0.000 1.013 82 V HN -0.261 nan 8.190 nan 0.000 0.430 83 V N 4.639 124.568 119.914 0.024 0.000 2.925 83 V HA 0.668 4.789 4.120 0.002 0.000 0.311 83 V C -0.711 175.386 176.094 0.005 0.000 1.104 83 V CA -0.726 61.581 62.300 0.012 0.000 0.954 83 V CB 2.385 34.214 31.823 0.011 0.000 1.022 83 V HN 0.938 nan 8.190 nan 0.000 0.427 84 R N 3.249 123.750 120.500 0.002 0.000 2.536 84 R HA 0.738 5.080 4.340 0.002 0.000 0.279 84 R C -0.595 175.704 176.300 -0.003 0.000 1.001 84 R CA -0.572 55.527 56.100 -0.002 0.000 1.027 84 R CB 1.739 32.037 30.300 -0.003 0.000 1.096 84 R HN 0.711 nan 8.270 nan 0.000 0.502 85 T N -0.210 114.341 114.554 -0.005 0.000 2.864 85 T HA 0.693 5.044 4.350 0.002 0.000 0.289 85 T C -0.353 174.344 174.700 -0.006 0.000 1.082 85 T CA -0.509 61.588 62.100 -0.005 0.000 1.009 85 T CB 1.655 70.519 68.868 -0.005 0.000 1.234 85 T HN 0.706 nan 8.240 nan 0.000 0.526 95 Q N 3.433 123.226 119.800 -0.012 0.000 2.396 95 Q HA 0.588 4.929 4.340 0.002 0.000 0.221 95 Q C -0.640 175.353 176.000 -0.012 0.000 1.025 95 Q CA -0.159 55.636 55.803 -0.014 0.000 0.946 95 Q CB 1.678 30.408 28.738 -0.013 0.000 1.224 95 Q HN 0.711 nan 8.270 nan 0.000 0.539 96 I N 0.234 120.795 120.570 -0.015 0.000 2.530 96 I HA 0.394 4.565 4.170 0.002 0.000 0.297 96 I C -0.018 176.092 176.117 -0.012 0.000 1.011 96 I CA -0.325 60.968 61.300 -0.012 0.000 1.107 96 I CB 1.961 39.951 38.000 -0.017 0.000 1.285 96 I HN 0.666 nan 8.210 nan 0.000 0.436 97 S N 5.260 120.956 115.700 -0.005 0.000 2.643 97 S HA 0.655 5.127 4.470 0.002 0.000 0.270 97 S C -1.141 173.462 174.600 0.005 0.000 1.166 97 S CA -1.041 57.156 58.200 -0.005 0.000 0.815 97 S CB 1.112 64.309 63.200 -0.005 0.000 1.139 97 S HN 0.426 nan 8.310 nan 0.000 0.472 98 L N 2.425 123.650 121.223 0.004 0.000 2.350 98 L HA 0.482 4.823 4.340 0.002 0.000 0.275 98 L C 1.145 178.033 176.870 0.029 0.000 1.099 98 L CA -0.572 54.279 54.840 0.019 0.000 0.808 98 L CB 1.454 43.516 42.059 0.004 0.000 1.149 98 L HN 1.010 nan 8.230 nan 0.000 0.442 99 T N -1.936 112.649 114.554 0.051 0.000 2.766 99 T HA 0.096 4.447 4.350 0.002 0.000 0.295 99 T C 1.027 175.758 174.700 0.051 0.000 1.024 99 T CA -0.771 61.358 62.100 0.048 0.000 1.018 99 T CB 0.947 69.852 68.868 0.061 0.000 1.002 99 T HN 0.525 nan 8.240 nan 0.000 0.532 100 E N 0.118 120.343 120.200 0.042 0.000 2.160 100 E HA -0.206 4.145 4.350 0.002 0.000 0.195 100 E C 2.057 178.693 176.600 0.060 0.000 0.991 100 E CA 1.398 57.822 56.400 0.040 0.000 0.810 100 E CB -0.373 29.346 29.700 0.031 0.000 0.742 100 E HN 0.885 nan 8.360 nan 0.000 0.466 101 Q N 0.251 120.103 119.800 0.086 0.000 2.123 101 Q HA -0.067 4.274 4.340 0.002 0.000 0.199 101 Q C 2.120 178.239 176.000 0.198 0.000 0.966 101 Q CA 1.544 57.430 55.803 0.138 0.000 0.845 101 Q CB -0.264 28.560 28.738 0.142 0.000 0.907 101 Q HN 0.277 nan 8.270 nan 0.000 0.439 102 G N 0.784 109.701 108.800 0.195 0.000 2.402 102 G HA2 -0.242 3.719 3.960 0.002 0.000 0.216 102 G HA3 -0.242 3.719 3.960 0.002 0.000 0.216 102 G C 1.246 176.153 174.900 0.012 0.000 1.162 102 G CA 0.813 45.993 45.100 0.133 0.000 0.777 102 G HN 0.292 nan 8.290 nan 0.000 0.539 103 K N 0.698 121.113 120.400 0.024 0.000 2.057 103 K HA 0.067 4.388 4.320 0.002 0.000 0.207 103 K C 2.931 179.531 176.600 -0.001 0.000 1.049 103 K CA 0.965 57.251 56.287 -0.002 0.000 0.931 103 K CB -0.257 32.247 32.500 0.006 0.000 0.714 103 K HN 0.251 nan 8.250 nan 0.000 0.440 104 A N 2.164 125.001 122.820 0.028 0.000 1.892 104 A HA -0.186 4.135 4.320 0.002 0.000 0.218 104 A C 2.150 179.747 177.584 0.022 0.000 1.188 104 A CA 1.883 53.942 52.037 0.036 0.000 0.631 104 A CB -0.909 18.131 19.000 0.067 0.000 0.822 104 A HN 0.509 nan 8.150 nan 0.000 0.447 105 I N -3.702 116.869 120.570 0.001 0.000 3.444 105 I HA 0.093 4.264 4.170 0.002 0.000 0.287 105 I C 1.746 177.783 176.117 -0.133 0.000 1.302 105 I CA 1.357 62.624 61.300 -0.056 0.000 1.368 105 I CB -0.148 37.779 38.000 -0.123 0.000 1.048 105 I HN 0.046 nan 8.210 nan 0.000 0.487 106 K N 2.303 122.643 120.400 -0.099 0.000 2.057 106 K HA -0.147 4.174 4.320 0.002 0.000 0.207 106 K C 2.331 178.888 176.600 -0.072 0.000 1.049 106 K CA 2.121 58.348 56.287 -0.100 0.000 0.931 106 K CB -0.244 32.212 32.500 -0.074 0.000 0.714 106 K HN 0.662 nan 8.250 nan 0.000 0.440 107 S N 0.515 116.189 115.700 -0.043 0.000 2.338 107 S HA -0.037 4.434 4.470 0.002 0.000 0.218 107 S C -0.884 173.703 174.600 -0.022 0.000 1.032 107 S CA 0.941 59.128 58.200 -0.022 0.000 0.999 107 S CB -1.618 61.580 63.200 -0.004 0.000 0.905 107 S HN 0.214 nan 8.310 nan 0.000 0.439 108 P HA -0.024 nan 4.420 nan 0.000 0.217 108 P C 1.663 178.910 177.300 -0.088 0.000 1.150 108 P CA 0.905 64.004 63.100 -0.002 0.000 0.832 108 P CB -0.284 31.475 31.700 0.099 0.000 0.787 109 L N -0.487 120.629 121.223 -0.178 0.000 2.083 109 L HA -0.152 4.189 4.340 0.002 0.000 0.209 109 L C 2.694 179.592 176.870 0.046 0.000 1.083 109 L CA 1.608 56.365 54.840 -0.139 0.000 0.752 109 L CB -1.208 40.774 42.059 -0.128 0.000 0.899 109 L HN -0.043 nan 8.230 nan 0.000 0.433 110 A N -0.193 122.634 122.820 0.011 0.000 2.019 110 A HA -0.193 4.128 4.320 0.002 0.000 0.219 110 A C 2.060 179.661 177.584 0.029 0.000 1.164 110 A CA 1.379 53.438 52.037 0.037 0.000 0.644 110 A CB -0.370 18.629 19.000 -0.001 0.000 0.805 110 A HN 0.488 nan 8.150 nan 0.000 0.449 111 E N -0.434 119.759 120.200 -0.012 0.000 2.418 111 E HA -0.027 4.324 4.350 0.002 0.000 0.197 111 E C 1.542 178.077 176.600 -0.108 0.000 1.026 111 E CA 0.438 56.812 56.400 -0.044 0.000 0.862 111 E CB -0.183 29.488 29.700 -0.049 0.000 0.799 111 E HN 0.726 nan 8.360 nan 0.000 0.518 112 I N 0.646 121.149 120.570 -0.111 0.000 2.252 112 I HA -0.233 3.938 4.170 0.002 0.000 0.245 112 I C 2.297 178.269 176.117 -0.242 0.000 1.102 112 I CA 0.756 61.892 61.300 -0.274 0.000 1.385 112 I CB -0.123 37.736 38.000 -0.235 0.000 1.064 112 I HN -0.013 nan 8.210 nan 0.000 0.414 113 S N 0.404 116.113 115.700 0.016 0.000 2.382 113 S HA -0.132 4.339 4.470 0.002 0.000 0.228 113 S C 2.096 176.731 174.600 0.058 0.000 1.027 113 S CA 1.167 59.430 58.200 0.106 0.000 0.991 113 S CB -0.202 63.169 63.200 0.284 0.000 0.823 113 S HN 0.225 nan 8.310 nan 0.000 0.469 114 V N 1.841 121.774 119.914 0.032 0.000 2.295 114 V HA -0.191 3.930 4.120 0.002 0.000 0.246 114 V C 2.242 178.370 176.094 0.055 0.000 1.049 114 V CA 1.593 63.948 62.300 0.091 0.000 1.024 114 V CB -0.577 31.275 31.823 0.048 0.000 0.648 114 V HN 0.425 nan 8.190 nan 0.000 0.447 115 K N -0.112 120.213 120.400 -0.125 0.000 2.063 115 K HA -0.162 4.159 4.320 0.002 0.000 0.208 115 K C 2.089 178.608 176.600 -0.136 0.000 1.048 115 K CA 1.593 57.747 56.287 -0.221 0.000 0.928 115 K CB -0.471 31.661 32.500 -0.614 0.000 0.713 115 K HN 0.336 nan 8.250 nan 0.000 0.442 116 V N 0.988 120.805 119.914 -0.161 0.000 2.358 116 V HA -0.226 3.895 4.120 0.002 0.000 0.246 116 V C 1.973 178.097 176.094 0.050 0.000 1.047 116 V CA 1.576 63.802 62.300 -0.123 0.000 1.035 116 V CB -0.511 31.124 31.823 -0.313 0.000 0.658 116 V HN 0.225 nan 8.190 nan 0.000 0.452 117 F N 2.191 122.162 119.950 0.035 0.000 2.095 117 F HA -0.206 4.322 4.527 0.001 0.000 0.298 117 F C 2.187 178.039 175.800 0.086 0.000 1.104 117 F CA 1.960 60.044 58.000 0.139 0.000 1.232 117 F CB -0.570 38.482 39.000 0.087 0.000 0.987 117 F HN 0.200 nan 8.300 nan 0.000 0.475 118 N N 0.587 119.258 118.700 -0.047 0.000 2.453 118 N HA -0.122 4.620 4.740 0.002 0.000 0.183 118 N C 1.645 177.055 175.510 -0.167 0.000 1.041 118 N CA 1.102 54.047 53.050 -0.175 0.000 0.900 118 N CB -0.325 38.123 38.487 -0.065 0.000 0.961 118 N HN 0.560 nan 8.380 nan 0.000 0.443 119 E N -0.991 119.099 120.200 -0.184 0.000 2.230 119 E HA 0.044 4.396 4.350 0.002 0.000 0.192 119 E C -0.154 176.298 176.600 -0.247 0.000 0.987 119 E CA 0.152 56.402 56.400 -0.250 0.000 0.841 119 E CB 0.186 29.656 29.700 -0.383 0.000 0.783 119 E HN 0.240 nan 8.360 nan 0.000 0.481 120 F N 1.397 121.285 119.950 -0.103 0.000 2.371 120 F HA 0.165 4.693 4.527 0.001 0.000 0.329 120 F C 0.599 176.318 175.800 -0.135 0.000 1.107 120 F CA -0.757 57.187 58.000 -0.094 0.000 1.137 120 F CB 0.702 39.669 39.000 -0.053 0.000 1.214 120 F HN -0.231 nan 8.300 nan 0.000 0.536 121 N N 3.785 122.576 118.700 0.152 0.000 2.466 121 N HA 0.338 5.079 4.740 0.002 0.000 0.263 121 N C -1.047 174.468 175.510 0.008 0.000 1.178 121 N CA -0.008 53.062 53.050 0.034 0.000 0.983 121 N CB 0.361 38.866 38.487 0.030 0.000 1.331 121 N HN 0.395 nan 8.380 nan 0.000 0.500 122 I N 0.570 121.115 120.570 -0.042 0.000 2.731 122 I HA 0.205 4.376 4.170 0.002 0.000 0.289 122 I C -0.689 175.392 176.117 -0.060 0.000 1.399 122 I CA -0.536 60.749 61.300 -0.025 0.000 1.048 122 I CB 1.437 39.459 38.000 0.038 0.000 1.345 122 I HN 0.340 nan 8.210 nan 0.000 0.425 123 S N 4.145 119.856 115.700 0.018 0.000 2.693 123 S HA 0.314 4.785 4.470 0.002 0.000 0.276 123 S C 0.946 175.644 174.600 0.163 0.000 1.192 123 S CA 0.005 58.230 58.200 0.042 0.000 0.994 123 S CB 1.709 64.930 63.200 0.034 0.000 1.012 123 S HN 0.877 nan 8.310 nan 0.000 0.550 124 E N 0.955 121.265 120.200 0.183 0.000 2.085 124 E HA -0.276 4.075 4.350 0.002 0.000 0.194 124 E C 2.180 178.860 176.600 0.132 0.000 0.994 124 E CA 1.375 57.907 56.400 0.219 0.000 0.801 124 E CB -0.187 29.610 29.700 0.163 0.000 0.743 124 E HN 0.759 nan 8.360 nan 0.000 0.453 125 R N 0.615 121.167 120.500 0.088 0.000 2.073 125 R HA -0.194 4.147 4.340 0.002 0.000 0.234 125 R C 2.119 178.455 176.300 0.061 0.000 1.134 125 R CA 2.053 58.190 56.100 0.060 0.000 0.952 125 R CB -0.169 30.156 30.300 0.042 0.000 0.850 125 R HN 0.205 nan 8.270 nan 0.000 0.433 126 E N -0.151 120.090 120.200 0.068 0.000 2.118 126 E HA -0.199 4.152 4.350 0.002 0.000 0.195 126 E C 1.901 178.546 176.600 0.075 0.000 0.992 126 E CA 1.396 57.831 56.400 0.058 0.000 0.804 126 E CB -0.094 29.636 29.700 0.050 0.000 0.741 126 E HN 0.553 nan 8.360 nan 0.000 0.458 127 A N 0.351 123.245 122.820 0.124 0.000 1.897 127 A HA -0.154 4.167 4.320 0.002 0.000 0.215 127 A C 2.237 179.850 177.584 0.048 0.000 1.181 127 A CA 1.453 53.557 52.037 0.113 0.000 0.620 127 A CB -0.628 18.467 19.000 0.159 0.000 0.821 127 A HN 0.205 nan 8.150 nan 0.000 0.443 128 S N -0.166 115.563 115.700 0.048 0.000 2.365 128 S HA -0.227 4.244 4.470 0.002 0.000 0.225 128 S C 1.733 176.350 174.600 0.028 0.000 1.039 128 S CA 1.947 60.165 58.200 0.030 0.000 1.033 128 S CB -0.528 62.693 63.200 0.034 0.000 0.887 128 S HN 0.582 nan 8.310 nan 0.000 0.447 129 D N 0.900 121.319 120.400 0.031 0.000 2.097 129 D HA -0.035 4.606 4.640 0.002 0.000 0.195 129 D C 1.922 178.236 176.300 0.023 0.000 0.989 129 D CA 1.136 55.150 54.000 0.024 0.000 0.827 129 D CB -0.427 40.384 40.800 0.019 0.000 0.966 129 D HN 0.452 nan 8.370 nan 0.000 0.456 130 I N 0.704 121.288 120.570 0.023 0.000 2.226 130 I HA -0.222 3.949 4.170 0.002 0.000 0.245 130 I C 2.417 178.558 176.117 0.040 0.000 1.100 130 I CA 0.632 61.946 61.300 0.023 0.000 1.374 130 I CB -0.112 37.899 38.000 0.018 0.000 1.057 130 I HN -0.032 nan 8.210 nan 0.000 0.413 131 I N 0.838 121.429 120.570 0.035 0.000 2.163 131 I HA -0.324 3.847 4.170 0.002 0.000 0.243 131 I C 2.237 178.382 176.117 0.046 0.000 1.085 131 I CA 1.424 62.745 61.300 0.036 0.000 1.347 131 I CB -0.517 37.493 38.000 0.016 0.000 1.044 131 I HN 0.317 nan 8.210 nan 0.000 0.408 132 N N 1.056 119.780 118.700 0.039 0.000 2.120 132 N HA -0.163 4.578 4.740 0.002 0.000 0.188 132 N C 1.503 177.047 175.510 0.056 0.000 1.024 132 N CA 1.506 54.580 53.050 0.041 0.000 0.852 132 N CB -0.664 37.842 38.487 0.032 0.000 1.003 132 N HN 0.481 nan 8.380 nan 0.000 0.424 133 N N 0.275 119.008 118.700 0.055 0.000 2.171 133 N HA 0.040 4.781 4.740 0.002 0.000 0.184 133 N C 1.626 177.205 175.510 0.116 0.000 1.021 133 N CA 0.475 53.565 53.050 0.067 0.000 0.854 133 N CB 0.024 38.535 38.487 0.039 0.000 0.994 133 N HN 0.126 nan 8.380 nan 0.000 0.426 134 L N 0.637 121.933 121.223 0.122 0.000 2.156 134 L HA -0.039 4.302 4.340 0.002 0.000 0.208 134 L C 2.546 179.536 176.870 0.199 0.000 1.095 134 L CA 0.662 55.617 54.840 0.191 0.000 0.770 134 L CB -0.312 41.847 42.059 0.166 0.000 0.914 134 L HN 0.183 nan 8.230 nan 0.000 0.439 135 R N 0.777 121.353 120.500 0.127 0.000 2.081 135 R HA -0.200 4.141 4.340 0.002 0.000 0.235 135 R C 2.165 178.524 176.300 0.099 0.000 1.131 135 R CA 1.788 57.949 56.100 0.102 0.000 0.960 135 R CB -0.267 30.073 30.300 0.067 0.000 0.856 135 R HN 0.410 nan 8.270 nan 0.000 0.436 136 N N -0.286 118.475 118.700 0.102 0.000 2.106 136 N HA -0.218 4.523 4.740 0.002 0.000 0.188 136 N C 1.817 177.380 175.510 0.088 0.000 1.029 136 N CA 1.394 54.491 53.050 0.079 0.000 0.848 136 N CB -0.176 38.359 38.487 0.079 0.000 1.007 136 N HN 0.248 nan 8.380 nan 0.000 0.423 137 F N 1.793 121.742 119.950 -0.002 0.000 2.095 137 F HA -0.166 4.361 4.527 0.001 0.000 0.298 137 F C 2.224 177.972 175.800 -0.086 0.000 1.104 137 F CA 1.154 59.134 58.000 -0.033 0.000 1.232 137 F CB -0.304 38.707 39.000 0.019 0.000 0.987 137 F HN -0.171 nan 8.300 nan 0.000 0.475 138 V N -0.454 119.473 119.914 0.022 0.000 2.343 138 V HA -0.284 3.837 4.120 0.002 0.000 0.247 138 V C 2.617 178.660 176.094 -0.085 0.000 1.051 138 V CA 1.987 64.306 62.300 0.032 0.000 1.036 138 V CB -0.813 31.166 31.823 0.259 0.000 0.654 138 V HN 0.549 nan 8.190 nan 0.000 0.451 139 S N -0.651 115.022 115.700 -0.045 0.000 2.423 139 S HA -0.187 4.284 4.470 0.002 0.000 0.231 139 S C 1.931 176.448 174.600 -0.138 0.000 1.014 139 S CA 1.444 59.616 58.200 -0.047 0.000 0.965 139 S CB -0.185 63.010 63.200 -0.008 0.000 0.785 139 S HN 0.632 nan 8.310 nan 0.000 0.495 140 K N -0.080 120.181 120.400 -0.232 0.000 2.400 140 K HA 0.200 4.521 4.320 0.002 0.000 0.194 140 K C 0.898 177.255 176.600 -0.406 0.000 1.033 140 K CA 0.684 56.822 56.287 -0.249 0.000 1.021 140 K CB 0.026 32.409 32.500 -0.196 0.000 0.808 140 K HN 0.400 nan 8.250 nan 0.000 0.505 141 N N -1.157 117.115 118.700 -0.713 0.000 2.193 141 N HA 0.132 4.873 4.740 0.002 0.000 0.210 141 N C -0.704 174.150 175.510 -1.093 0.000 1.215 141 N CA 0.011 52.426 53.050 -1.059 0.000 0.901 141 N CB 0.657 38.137 38.487 -1.678 0.000 1.060 141 N HN -0.107 nan 8.380 nan 0.000 0.508 142 F N 0.000 119.887 119.950 -0.105 0.000 2.286 142 F HA 0.000 4.528 4.527 0.001 0.000 0.279 142 F CA 0.000 58.010 58.000 0.017 0.000 1.383 142 F CB 0.000 39.107 39.000 0.179 0.000 1.145 142 F HN 0.000 nan 8.300 nan 0.000 0.574