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 1c4u_1_2 DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.136 176.117 0.032 0.000 1.063 16 I CA 0.000 61.319 61.300 0.032 0.000 1.566 16 I CB 0.000 38.004 38.000 0.007 0.000 1.214 17 V N 5.820 125.758 119.914 0.040 0.000 2.384 17 V HA 0.543 4.620 4.120 -0.072 0.000 0.287 17 V C 0.475 176.591 176.094 0.036 0.000 1.020 17 V CA -0.401 61.920 62.300 0.034 0.000 0.850 17 V CB 1.415 33.258 31.823 0.033 0.000 0.987 17 V HN 0.836 nan 8.190 nan 0.000 0.436 18 E N 1.799 122.013 120.200 0.024 0.000 2.694 18 E HA -0.161 4.146 4.350 -0.072 0.000 0.272 18 E C 0.516 177.128 176.600 0.020 0.000 1.040 18 E CA 1.022 57.432 56.400 0.018 0.000 0.809 18 E CB -1.214 28.496 29.700 0.017 0.000 1.389 18 E HN 0.989 nan 8.360 nan 0.000 0.413 19 G N -0.749 108.062 108.800 0.018 0.000 2.702 19 G HA2 0.695 4.612 3.960 -0.072 0.000 0.254 19 G HA3 0.695 4.612 3.960 -0.072 0.000 0.254 19 G C -0.210 174.692 174.900 0.003 0.000 1.380 19 G CA 0.164 45.272 45.100 0.014 0.000 1.042 19 G HN 0.097 nan 8.290 nan 0.000 0.557 20 S N -0.853 114.844 115.700 -0.005 0.000 2.661 20 S HA 0.478 4.906 4.470 -0.072 0.000 0.285 20 S C -1.577 173.013 174.600 -0.017 0.000 1.138 20 S CA -0.678 57.519 58.200 -0.005 0.000 0.855 20 S CB 1.823 65.024 63.200 0.001 0.000 1.136 20 S HN 0.511 nan 8.310 nan 0.000 0.484 21 D N 1.853 122.249 120.400 -0.006 0.000 2.414 21 D HA 0.462 5.059 4.640 -0.072 0.000 0.242 21 D C 0.217 176.527 176.300 0.018 0.000 1.129 21 D CA 0.097 54.093 54.000 -0.007 0.000 0.885 21 D CB 0.434 41.250 40.800 0.026 0.000 1.198 21 D HN 0.648 nan 8.370 nan 0.000 0.437 22 A N 2.142 124.975 122.820 0.021 0.000 2.407 22 A HA 0.158 4.435 4.320 -0.072 0.000 0.248 22 A C 0.484 178.157 177.584 0.148 0.000 1.082 22 A CA -0.315 51.747 52.037 0.042 0.000 0.785 22 A CB 0.149 19.133 19.000 -0.026 0.000 1.020 22 A HN 0.541 nan 8.150 nan 0.000 0.489 23 E N 0.774 120.981 120.200 0.013 0.000 2.390 23 E HA 0.202 4.509 4.350 -0.072 0.000 0.261 23 E C -0.134 176.397 176.600 -0.115 0.000 1.076 23 E CA -0.299 56.077 56.400 -0.040 0.000 0.905 23 E CB 0.560 30.226 29.700 -0.057 0.000 0.984 23 E HN 0.493 nan 8.360 nan 0.000 0.427 24 I N 1.796 122.245 120.570 -0.201 0.000 2.588 24 I HA 0.004 4.131 4.170 -0.072 0.000 0.283 24 I C 1.494 177.554 176.117 -0.095 0.000 1.119 24 I CA 0.832 61.983 61.300 -0.249 0.000 1.419 24 I CB 0.253 38.123 38.000 -0.217 0.000 1.394 24 I HN 0.938 nan 8.210 nan 0.000 0.562 25 G N 5.070 113.846 108.800 -0.041 0.000 2.184 25 G HA2 -0.345 3.572 3.960 -0.072 0.000 0.264 25 G HA3 -0.345 3.572 3.960 -0.072 0.000 0.264 25 G C 1.019 175.774 174.900 -0.243 0.000 0.975 25 G CA 0.656 45.702 45.100 -0.090 0.000 0.642 25 G HN 0.620 nan 8.290 nan 0.000 0.536 26 M N -0.089 119.360 119.600 -0.251 0.000 2.213 26 M HA 0.109 4.546 4.480 -0.072 0.000 0.263 26 M C 1.373 177.301 176.300 -0.621 0.000 1.062 26 M CA 1.973 57.065 55.300 -0.347 0.000 1.105 26 M CB 0.137 32.594 32.600 -0.239 0.000 1.385 26 M HN 0.306 nan 8.290 nan 0.000 0.417 27 S N -0.236 115.048 115.700 -0.693 0.000 2.317 27 S HA 0.314 4.741 4.470 -0.072 0.000 0.144 27 S C -2.090 171.900 174.600 -1.018 0.000 1.660 27 S CA -1.241 56.290 58.200 -1.114 0.000 1.273 27 S CB 0.657 63.497 63.200 -0.599 0.000 1.330 27 S HN 0.146 nan 8.310 nan 0.000 0.395 28 P HA 0.074 nan 4.420 nan 0.000 0.237 28 P C 0.636 177.744 177.300 -0.321 0.000 1.178 28 P CA 0.359 63.151 63.100 -0.514 0.000 0.766 28 P CB -0.281 31.221 31.700 -0.330 0.000 0.876 29 W N -1.429 119.867 121.300 -0.006 0.000 3.278 29 W HA 0.449 5.071 4.660 -0.063 0.000 0.308 29 W C 0.472 177.026 176.519 0.058 0.000 1.253 29 W CA -0.779 56.576 57.345 0.016 0.000 1.759 29 W CB -1.468 27.985 29.460 -0.012 0.000 1.093 29 W HN -0.200 nan 8.180 nan 0.000 0.648 30 Q N 2.130 121.949 119.800 0.033 0.000 2.315 30 Q HA 0.287 4.584 4.340 -0.072 0.000 0.289 30 Q C -0.712 175.445 176.000 0.261 0.000 1.044 30 Q CA 0.356 56.245 55.803 0.144 0.000 0.920 30 Q CB 0.925 29.633 28.738 -0.049 0.000 1.214 30 Q HN 0.125 nan 8.270 nan 0.000 0.392 31 V N 5.292 125.397 119.914 0.318 0.000 2.735 31 V HA 0.431 4.508 4.120 -0.072 0.000 0.310 31 V C -0.428 175.897 176.094 0.386 0.000 1.061 31 V CA -0.864 61.622 62.300 0.311 0.000 0.913 31 V CB 1.930 33.892 31.823 0.231 0.000 1.005 31 V HN 0.936 nan 8.190 nan 0.000 0.428 32 M N 4.856 124.613 119.600 0.262 0.000 2.180 32 M HA 0.512 4.949 4.480 -0.072 0.000 0.350 32 M C -1.394 175.014 176.300 0.179 0.000 1.125 32 M CA -0.479 54.931 55.300 0.185 0.000 1.031 32 M CB 0.930 33.433 32.600 -0.162 0.000 1.623 32 M HN 0.518 nan 8.290 nan 0.000 0.451 33 L N 6.021 127.363 121.223 0.197 0.000 2.261 33 L HA 0.407 4.704 4.340 -0.072 0.000 0.289 33 L C -1.519 175.463 176.870 0.186 0.000 1.059 33 L CA -0.119 54.817 54.840 0.160 0.000 0.816 33 L CB 0.631 42.760 42.059 0.117 0.000 1.191 33 L HN 0.737 nan 8.230 nan 0.000 0.431 34 F N 5.019 124.971 119.950 0.003 0.000 2.518 34 F HA 0.440 4.937 4.527 -0.050 0.000 0.323 34 F C 0.332 176.124 175.800 -0.014 0.000 1.129 34 F CA -0.615 57.375 58.000 -0.017 0.000 0.920 34 F CB 1.346 40.322 39.000 -0.040 0.000 1.160 34 F HN 0.448 nan 8.300 nan 0.000 0.440 35 R N 2.114 122.316 120.500 -0.496 0.000 2.523 35 R HA 0.425 4.722 4.340 -0.072 0.000 0.216 35 R C -0.539 175.519 176.300 -0.403 0.000 1.279 35 R CA -0.405 55.492 56.100 -0.338 0.000 1.015 35 R CB 1.077 31.217 30.300 -0.267 0.000 1.756 35 R HN 0.597 nan 8.270 nan 0.000 0.528 36 S N 1.765 117.400 115.700 -0.109 0.000 2.448 36 S HA 0.279 4.706 4.470 -0.072 0.000 0.279 36 S C -2.053 172.495 174.600 -0.087 0.000 1.195 36 S CA -1.445 56.704 58.200 -0.085 0.000 1.051 36 S CB 0.530 63.701 63.200 -0.049 0.000 0.948 36 S HN 0.367 nan 8.310 nan 0.000 0.493 37 P HA 0.060 nan 4.420 nan 0.000 0.267 37 P C -0.589 176.605 177.300 -0.177 0.000 1.209 37 P CA -0.178 62.863 63.100 -0.098 0.000 0.763 37 P CB 0.308 31.961 31.700 -0.078 0.000 0.816 38 Q N 2.750 122.460 119.800 -0.151 0.000 2.608 38 Q HA -0.091 4.206 4.340 -0.072 0.000 0.301 38 Q C 0.380 176.062 176.000 -0.531 0.000 1.257 38 Q CA 1.246 56.890 55.803 -0.265 0.000 1.044 38 Q CB -0.474 28.322 28.738 0.097 0.000 1.232 38 Q HN 0.609 nan 8.270 nan 0.000 0.448 39 E N 0.391 120.041 120.200 -0.917 0.000 2.408 39 E HA 0.489 4.796 4.350 -0.072 0.000 0.275 39 E C -1.030 175.202 176.600 -0.612 0.000 0.935 39 E CA -1.189 54.873 56.400 -0.564 0.000 0.775 39 E CB 1.069 30.620 29.700 -0.249 0.000 1.277 39 E HN 0.147 nan 8.360 nan 0.000 0.455 40 L N 2.076 123.202 121.223 -0.161 0.000 2.360 40 L HA 0.187 4.484 4.340 -0.072 0.000 0.276 40 L C -0.454 176.408 176.870 -0.014 0.000 1.121 40 L CA 0.042 54.902 54.840 0.033 0.000 0.845 40 L CB 0.868 43.004 42.059 0.129 0.000 1.143 40 L HN 0.863 nan 8.230 nan 0.000 0.452 41 L N 4.228 125.458 121.223 0.012 0.000 2.526 41 L HA 0.401 4.698 4.340 -0.072 0.000 0.210 41 L C 0.167 177.072 176.870 0.058 0.000 1.048 41 L CA 0.809 55.652 54.840 0.006 0.000 0.852 41 L CB 0.510 42.549 42.059 -0.034 0.000 1.128 41 L HN 0.787 nan 8.230 nan 0.000 0.482 42 c N -2.874 115.785 118.600 0.099 0.000 3.249 42 c HA 0.676 5.203 4.570 -0.072 0.000 0.350 42 c C 0.356 174.564 174.090 0.197 0.000 1.431 42 c CA -0.768 55.633 56.329 0.120 0.000 1.209 42 c CB 0.869 43.406 42.510 0.046 0.000 1.546 42 c HN 0.413 nan 8.230 nan 0.000 0.450 43 G N -0.045 108.880 108.800 0.209 0.000 2.531 43 G HA2 0.909 4.826 3.960 -0.072 0.000 0.313 43 G HA3 0.909 4.826 3.960 -0.072 0.000 0.313 43 G C -0.618 174.404 174.900 0.204 0.000 1.238 43 G CA 0.411 45.666 45.100 0.257 0.000 0.994 43 G HN 1.833 nan 8.290 nan 0.000 0.493 44 A N -1.246 121.707 122.820 0.222 0.000 2.415 44 A HA 0.779 5.056 4.320 -0.072 0.000 0.294 44 A C -0.507 177.219 177.584 0.236 0.000 1.019 44 A CA 0.227 52.389 52.037 0.208 0.000 0.603 44 A CB 0.654 19.768 19.000 0.191 0.000 1.382 44 A HN 2.254 nan 8.150 nan 0.000 0.483 45 S N -0.793 115.048 115.700 0.234 0.000 2.541 45 S HA 0.685 5.112 4.470 -0.072 0.000 0.271 45 S C -1.277 173.469 174.600 0.244 0.000 1.133 45 S CA -0.518 57.840 58.200 0.265 0.000 0.876 45 S CB 1.382 64.734 63.200 0.254 0.000 1.105 45 S HN 2.109 nan 8.310 nan 0.000 0.470 46 L N 3.511 124.890 121.223 0.260 0.000 2.257 46 L HA 0.592 4.889 4.340 -0.072 0.000 0.290 46 L C 0.551 177.531 176.870 0.185 0.000 1.044 46 L CA -0.480 54.498 54.840 0.229 0.000 0.810 46 L CB 0.591 42.786 42.059 0.226 0.000 1.193 46 L HN 0.876 nan 8.230 nan 0.000 0.425 47 I N 1.183 121.869 120.570 0.194 0.000 4.070 47 I HA 0.350 4.477 4.170 -0.072 0.000 0.328 47 I C 0.489 176.690 176.117 0.140 0.000 1.298 47 I CA 0.424 61.803 61.300 0.132 0.000 1.173 47 I CB -0.061 38.017 38.000 0.129 0.000 1.051 47 I HN 0.657 nan 8.210 nan 0.000 0.409 48 S N 1.143 116.978 115.700 0.224 0.000 3.211 48 S HA 0.225 4.652 4.470 -0.072 0.000 0.320 48 S C -0.395 174.431 174.600 0.376 0.000 1.225 48 S CA 0.153 58.522 58.200 0.283 0.000 1.044 48 S CB 0.802 64.186 63.200 0.307 0.000 1.410 48 S HN 0.255 nan 8.310 nan 0.000 0.640 49 D N -0.707 119.898 120.400 0.342 0.000 2.369 49 D HA 0.322 4.919 4.640 -0.072 0.000 0.211 49 D C 1.038 177.399 176.300 0.101 0.000 1.077 49 D CA -0.138 53.997 54.000 0.224 0.000 0.842 49 D CB 0.082 40.858 40.800 -0.041 0.000 0.947 49 D HN 0.307 nan 8.370 nan 0.000 0.509 50 R N -1.043 119.506 120.500 0.082 0.000 2.539 50 R HA 0.179 4.476 4.340 -0.072 0.000 0.342 50 R C -1.098 174.977 176.300 -0.375 0.000 0.941 50 R CA -0.162 55.850 56.100 -0.147 0.000 1.146 50 R CB 0.518 30.698 30.300 -0.201 0.000 1.541 50 R HN 0.060 nan 8.270 nan 0.000 0.525 51 W N 0.449 121.809 121.300 0.100 0.000 2.656 51 W HA 0.514 5.132 4.660 -0.071 0.000 0.327 51 W C -0.362 176.224 176.519 0.112 0.000 1.041 51 W CA -0.666 56.736 57.345 0.095 0.000 1.229 51 W CB 1.845 31.346 29.460 0.069 0.000 1.397 51 W HN -0.395 nan 8.180 nan 0.000 0.479 52 V N 4.546 124.659 119.914 0.332 0.000 2.680 52 V HA 0.511 4.588 4.120 -0.072 0.000 0.309 52 V C -0.958 175.318 176.094 0.304 0.000 1.052 52 V CA -1.136 61.327 62.300 0.273 0.000 0.908 52 V CB 1.656 33.595 31.823 0.192 0.000 1.001 52 V HN 0.360 nan 8.190 nan 0.000 0.431 53 L N 3.593 124.971 121.223 0.259 0.000 2.346 53 L HA 0.903 5.201 4.340 -0.072 0.000 0.276 53 L C -0.143 176.850 176.870 0.206 0.000 1.006 53 L CA 0.754 55.742 54.840 0.246 0.000 0.817 53 L CB 2.001 44.195 42.059 0.225 0.000 1.272 53 L HN 0.872 nan 8.230 nan 0.000 0.421 54 T N 2.810 117.474 114.554 0.183 0.000 2.654 54 T HA 0.834 5.141 4.350 -0.072 0.000 0.289 54 T C -1.235 173.518 174.700 0.087 0.000 1.062 54 T CA -0.065 62.111 62.100 0.127 0.000 1.041 54 T CB 1.174 70.100 68.868 0.097 0.000 1.417 54 T HN 0.895 nan 8.240 nan 0.000 0.510 55 A N 0.480 123.303 122.820 0.004 0.000 2.331 55 A HA 0.710 4.987 4.320 -0.072 0.000 0.283 55 A C 1.299 178.775 177.584 -0.180 0.000 1.142 55 A CA 0.173 52.169 52.037 -0.068 0.000 0.812 55 A CB 0.341 19.254 19.000 -0.144 0.000 1.074 55 A HN 1.152 nan 8.150 nan 0.000 0.497 56 A N 1.441 124.091 122.820 -0.283 0.000 2.119 56 A HA -0.064 4.213 4.320 -0.072 0.000 0.217 56 A C 1.701 179.071 177.584 -0.357 0.000 1.153 56 A CA 1.377 53.165 52.037 -0.415 0.000 0.692 56 A CB -0.891 17.666 19.000 -0.738 0.000 0.799 56 A HN 1.066 nan 8.150 nan 0.000 0.458 57 H N -1.626 117.309 119.070 -0.226 0.000 2.489 57 H HA -0.120 4.393 4.556 -0.071 0.000 0.293 57 H C 1.864 177.205 175.328 0.023 0.000 1.066 57 H CA 1.478 57.538 56.048 0.019 0.000 1.305 57 H CB -0.859 28.981 29.762 0.130 0.000 1.386 57 H HN 0.415 nan 8.280 nan 0.000 0.551 58 c N 1.325 119.723 118.600 -0.337 0.000 2.453 58 c HA 0.074 4.601 4.570 -0.072 0.000 0.277 58 c C 1.741 175.784 174.090 -0.078 0.000 1.262 58 c CA 0.058 56.258 56.329 -0.216 0.000 1.718 58 c CB -0.685 41.692 42.510 -0.223 0.000 2.031 58 c HN 0.333 nan 8.230 nan 0.000 0.480 59 L N 0.588 121.773 121.223 -0.063 0.000 2.439 59 L HA 0.407 4.704 4.340 -0.072 0.000 0.259 59 L C 0.730 177.589 176.870 -0.019 0.000 1.129 59 L CA -0.111 54.710 54.840 -0.031 0.000 0.803 59 L CB 0.383 42.430 42.059 -0.020 0.000 1.161 59 L HN 0.227 nan 8.230 nan 0.000 0.462 60 T N -3.449 111.085 114.554 -0.034 0.000 2.923 60 T HA 0.276 4.583 4.350 -0.072 0.000 0.281 60 T C 0.727 175.406 174.700 -0.034 0.000 0.995 60 T CA -0.698 61.380 62.100 -0.037 0.000 0.985 60 T CB 1.494 70.338 68.868 -0.040 0.000 1.114 60 T HN 0.522 nan 8.240 nan 0.000 0.548 61 E N 0.629 120.804 120.200 -0.041 0.000 2.130 61 E HA -0.114 4.193 4.350 -0.072 0.000 0.196 61 E C 1.648 178.231 176.600 -0.027 0.000 0.998 61 E CA 1.297 57.674 56.400 -0.038 0.000 0.806 61 E CB -0.310 29.358 29.700 -0.053 0.000 0.738 61 E HN 0.527 nan 8.360 nan 0.000 0.459 62 N N 0.496 119.179 118.700 -0.028 0.000 2.461 62 N HA -0.045 4.652 4.740 -0.072 0.000 0.188 62 N C 0.039 175.536 175.510 -0.021 0.000 1.134 62 N CA 0.450 53.486 53.050 -0.022 0.000 0.878 62 N CB 0.296 38.769 38.487 -0.024 0.000 0.972 62 N HN 0.144 nan 8.380 nan 0.000 0.456 63 D N -0.091 120.295 120.400 -0.024 0.000 2.350 63 D HA 0.130 4.727 4.640 -0.072 0.000 0.213 63 D C 0.488 176.770 176.300 -0.029 0.000 1.031 63 D CA 0.287 54.268 54.000 -0.031 0.000 0.861 63 D CB 0.587 41.364 40.800 -0.038 0.000 0.926 63 D HN 0.274 nan 8.370 nan 0.000 0.520 64 L N -2.002 119.215 121.223 -0.009 0.000 2.397 64 L HA 0.619 4.916 4.340 -0.072 0.000 0.251 64 L C -1.208 175.691 176.870 0.049 0.000 1.064 64 L CA -1.209 53.640 54.840 0.014 0.000 0.859 64 L CB 1.478 43.544 42.059 0.012 0.000 1.468 64 L HN -0.394 nan 8.230 nan 0.000 0.411 65 L N 0.795 122.079 121.223 0.101 0.000 2.393 65 L HA 0.683 4.980 4.340 -0.072 0.000 0.260 65 L C -0.668 176.286 176.870 0.140 0.000 1.002 65 L CA -0.676 54.235 54.840 0.119 0.000 0.818 65 L CB 2.220 44.367 42.059 0.148 0.000 1.369 65 L HN 0.409 nan 8.230 nan 0.000 0.412 66 V N 2.751 122.724 119.914 0.098 0.000 2.384 66 V HA 0.534 4.611 4.120 -0.072 0.000 0.287 66 V C -0.245 175.890 176.094 0.069 0.000 1.020 66 V CA -0.635 61.723 62.300 0.096 0.000 0.850 66 V CB 1.748 33.626 31.823 0.091 0.000 0.987 66 V HN 0.645 nan 8.190 nan 0.000 0.436 67 R N 6.624 127.155 120.500 0.052 0.000 2.288 67 R HA 0.663 4.960 4.340 -0.072 0.000 0.326 67 R C -1.086 175.237 176.300 0.038 0.000 0.959 67 R CA -0.385 55.711 56.100 -0.006 0.000 0.834 67 R CB 1.477 31.702 30.300 -0.124 0.000 1.157 67 R HN 0.561 nan 8.270 nan 0.000 0.470 68 I N 1.081 121.687 120.570 0.060 0.000 2.465 68 I HA 0.450 4.577 4.170 -0.072 0.000 0.291 68 I C 0.900 177.071 176.117 0.090 0.000 1.014 68 I CA -0.584 60.782 61.300 0.109 0.000 1.093 68 I CB 2.047 40.121 38.000 0.123 0.000 1.267 68 I HN 0.933 nan 8.210 nan 0.000 0.431 69 G N 4.294 113.163 108.800 0.115 0.000 2.184 69 G HA2 -0.190 3.727 3.960 -0.072 0.000 0.206 69 G HA3 -0.190 3.727 3.960 -0.072 0.000 0.206 69 G C 0.165 175.089 174.900 0.040 0.000 0.995 69 G CA -0.561 44.595 45.100 0.094 0.000 0.651 69 G HN 0.573 nan 8.290 nan 0.000 0.511 70 K N -0.301 120.142 120.400 0.071 0.000 2.168 70 K HA 0.526 4.803 4.320 -0.072 0.000 0.258 70 K C 0.776 177.554 176.600 0.297 0.000 1.010 70 K CA -0.136 56.193 56.287 0.070 0.000 0.929 70 K CB 1.104 33.527 32.500 -0.128 0.000 0.998 70 K HN 0.375 nan 8.250 nan 0.000 0.479 71 H N -0.570 118.581 119.070 0.134 0.000 2.276 71 H HA 0.041 4.543 4.556 -0.090 0.000 0.199 71 H C -0.042 175.440 175.328 0.257 0.000 0.867 71 H CA -0.003 56.163 56.048 0.197 0.000 0.948 71 H CB 1.086 30.869 29.762 0.034 0.000 1.251 71 H HN 0.534 nan 8.280 nan 0.000 0.388 72 S N 0.946 116.698 115.700 0.087 0.000 2.537 72 S HA 0.157 4.584 4.470 -0.072 0.000 0.275 72 S C 1.215 175.685 174.600 -0.217 0.000 1.272 72 S CA -0.499 57.680 58.200 -0.036 0.000 1.050 72 S CB 1.784 64.960 63.200 -0.041 0.000 0.961 72 S HN 0.518 nan 8.310 nan 0.000 0.496 73 R N 2.147 122.516 120.500 -0.219 0.000 2.066 73 R HA -0.076 4.221 4.340 -0.072 0.000 0.232 73 R C 1.945 178.056 176.300 -0.315 0.000 1.131 73 R CA 2.325 58.153 56.100 -0.454 0.000 0.955 73 R CB -0.571 29.660 30.300 -0.115 0.000 0.851 73 R HN 0.845 nan 8.270 nan 0.000 0.432 74 T N -1.931 112.527 114.554 -0.161 0.000 3.038 74 T HA 0.242 4.549 4.350 -0.072 0.000 0.244 74 T C 0.545 175.186 174.700 -0.098 0.000 1.016 74 T CA -0.604 61.435 62.100 -0.103 0.000 1.098 74 T CB 0.094 68.941 68.868 -0.034 0.000 0.954 74 T HN -0.041 nan 8.240 nan 0.000 0.469 75 R N 1.218 121.669 120.500 -0.083 0.000 2.784 75 R HA 0.401 4.698 4.340 -0.072 0.000 0.266 75 R C 0.059 176.322 176.300 -0.061 0.000 1.044 75 R CA -0.874 55.196 56.100 -0.051 0.000 1.151 75 R CB -0.343 29.928 30.300 -0.047 0.000 1.037 75 R HN 0.466 nan 8.270 nan 0.000 0.478 76 Y N 0.087 120.300 120.300 -0.144 0.000 2.865 76 Y HA 0.309 4.825 4.550 -0.056 0.000 0.404 76 Y C 1.501 177.325 175.900 -0.127 0.000 1.281 76 Y CA -0.172 57.831 58.100 -0.161 0.000 1.502 76 Y CB 0.468 38.846 38.460 -0.137 0.000 1.563 76 Y HN 0.531 nan 8.280 nan 0.000 0.763 77 R N -0.966 119.158 120.500 -0.626 0.000 4.528 77 R HA 0.291 4.588 4.340 -0.072 0.000 0.121 77 R C 0.401 176.536 176.300 -0.275 0.000 0.727 77 R CA 0.532 56.378 56.100 -0.423 0.000 0.977 77 R CB -0.099 30.125 30.300 -0.127 0.000 1.506 77 R HN 0.708 nan 8.270 nan 0.000 0.428 78 N N -0.248 118.336 118.700 -0.193 0.000 2.214 78 N HA 0.254 4.951 4.740 -0.072 0.000 0.214 78 N C 0.458 175.898 175.510 -0.115 0.000 1.132 78 N CA 0.062 53.044 53.050 -0.113 0.000 0.856 78 N CB 0.899 39.350 38.487 -0.060 0.000 1.020 78 N HN 0.194 nan 8.380 nan 0.000 0.509 79 I N -0.028 120.420 120.570 -0.203 0.000 3.366 79 I HA 0.015 4.142 4.170 -0.072 0.000 0.267 79 I C 0.871 176.895 176.117 -0.155 0.000 1.149 79 I CA 0.070 61.241 61.300 -0.216 0.000 1.436 79 I CB 0.168 37.912 38.000 -0.426 0.000 1.379 79 I HN 0.119 nan 8.210 nan 0.000 0.460 80 E N 2.822 122.887 120.200 -0.226 0.000 2.343 80 E HA 0.307 4.614 4.350 -0.072 0.000 0.269 80 E C -0.826 175.717 176.600 -0.095 0.000 1.047 80 E CA -0.609 55.699 56.400 -0.153 0.000 0.874 80 E CB 1.055 30.625 29.700 -0.217 0.000 1.033 80 E HN -0.145 nan 8.360 nan 0.000 0.409 81 K N 2.968 123.359 120.400 -0.013 0.000 2.292 81 K HA 0.478 4.755 4.320 -0.072 0.000 0.257 81 K C -0.574 176.049 176.600 0.038 0.000 0.940 81 K CA -0.790 55.513 56.287 0.026 0.000 0.811 81 K CB 1.461 33.987 32.500 0.045 0.000 1.120 81 K HN 0.541 nan 8.250 nan 0.000 0.428 82 I N 1.732 122.333 120.570 0.052 0.000 2.362 82 I HA 0.375 4.502 4.170 -0.072 0.000 0.289 82 I C -0.270 175.870 176.117 0.038 0.000 0.994 82 I CA -0.702 60.627 61.300 0.047 0.000 1.158 82 I CB 1.656 39.689 38.000 0.056 0.000 1.315 82 I HN 0.333 nan 8.210 nan 0.000 0.451 83 S N 6.526 122.249 115.700 0.038 0.000 2.566 83 S HA 0.681 5.108 4.470 -0.072 0.000 0.298 83 S C -0.410 174.205 174.600 0.025 0.000 1.083 83 S CA -0.962 57.253 58.200 0.025 0.000 0.978 83 S CB 2.548 65.759 63.200 0.018 0.000 1.073 83 S HN 0.499 nan 8.310 nan 0.000 0.491 84 M N 1.979 121.584 119.600 0.009 0.000 2.423 84 M HA 0.433 4.870 4.480 -0.072 0.000 0.335 84 M C -1.102 175.189 176.300 -0.014 0.000 1.177 84 M CA -0.535 54.766 55.300 0.002 0.000 1.038 84 M CB 0.975 33.573 32.600 -0.003 0.000 1.641 84 M HN 0.447 nan 8.290 nan 0.000 0.455 85 L N 1.943 123.156 121.223 -0.016 0.000 2.276 85 L HA 0.186 4.483 4.340 -0.072 0.000 0.286 85 L C 1.255 178.093 176.870 -0.053 0.000 1.061 85 L CA 0.008 54.827 54.840 -0.035 0.000 0.807 85 L CB 1.056 43.103 42.059 -0.020 0.000 1.177 85 L HN 0.817 nan 8.230 nan 0.000 0.429 86 E N 2.667 122.820 120.200 -0.078 0.000 2.046 86 E HA -0.107 4.200 4.350 -0.072 0.000 0.190 86 E C 0.166 176.713 176.600 -0.088 0.000 0.982 86 E CA 0.956 57.309 56.400 -0.079 0.000 0.800 86 E CB 0.506 30.146 29.700 -0.099 0.000 0.756 86 E HN 0.426 nan 8.360 nan 0.000 0.449 87 K N -0.203 120.130 120.400 -0.111 0.000 2.578 87 K HA 0.359 4.636 4.320 -0.072 0.000 0.269 87 K C -1.959 174.533 176.600 -0.179 0.000 0.941 87 K CA -0.425 55.747 56.287 -0.193 0.000 0.847 87 K CB 1.113 33.470 32.500 -0.238 0.000 1.397 87 K HN 0.019 nan 8.250 nan 0.000 0.422 88 I N 3.728 124.137 120.570 -0.267 0.000 2.474 88 I HA 0.429 4.556 4.170 -0.072 0.000 0.294 88 I C -1.014 174.929 176.117 -0.289 0.000 1.005 88 I CA -1.034 60.196 61.300 -0.117 0.000 1.113 88 I CB 1.520 39.493 38.000 -0.044 0.000 1.289 88 I HN 0.561 nan 8.210 nan 0.000 0.436 89 Y N 5.954 126.333 120.300 0.131 0.000 2.332 89 Y HA 0.494 5.000 4.550 -0.072 0.000 0.326 89 Y C 0.002 176.111 175.900 0.348 0.000 0.978 89 Y CA -0.677 57.539 58.100 0.193 0.000 1.205 89 Y CB 1.361 39.905 38.460 0.140 0.000 1.131 89 Y HN 0.258 nan 8.280 nan 0.000 0.462 90 I N 2.926 123.714 120.570 0.364 0.000 2.440 90 I HA 0.155 4.282 4.170 -0.072 0.000 0.294 90 I C 0.602 176.794 176.117 0.125 0.000 0.995 90 I CA -0.877 60.557 61.300 0.225 0.000 1.306 90 I CB 0.898 38.992 38.000 0.157 0.000 1.407 90 I HN 0.621 nan 8.210 nan 0.000 0.501 91 H N 7.500 126.342 119.070 -0.380 0.000 3.094 91 H HA 0.010 4.523 4.556 -0.072 0.000 0.320 91 H C -1.787 173.429 175.328 -0.185 0.000 1.000 91 H CA -0.717 54.873 56.048 -0.763 0.000 1.413 91 H CB 1.309 30.589 29.762 -0.803 0.000 1.405 91 H HN 0.321 nan 8.280 nan 0.000 0.586 92 P HA -0.058 nan 4.420 nan 0.000 0.222 92 P C 0.851 178.277 177.300 0.209 0.000 1.147 92 P CA 1.101 64.246 63.100 0.075 0.000 0.790 92 P CB 0.325 32.047 31.700 0.035 0.000 0.780 93 R N -2.207 118.559 120.500 0.443 0.000 2.468 93 R HA 0.126 4.423 4.340 -0.072 0.000 0.280 93 R C 0.099 176.445 176.300 0.076 0.000 0.963 93 R CA -0.646 55.570 56.100 0.194 0.000 1.083 93 R CB -0.528 29.846 30.300 0.123 0.000 1.200 93 R HN 0.189 nan 8.270 nan 0.000 0.541 94 Y N 3.053 123.354 120.300 0.002 0.000 2.867 94 Y HA -0.181 4.327 4.550 -0.071 0.000 0.367 94 Y C 0.077 175.983 175.900 0.009 0.000 1.310 94 Y CA -0.071 58.032 58.100 0.005 0.000 1.655 94 Y CB -0.268 38.256 38.460 0.106 0.000 1.181 94 Y HN -0.081 nan 8.280 nan 0.000 0.533 95 N N 8.669 127.237 118.700 -0.220 0.000 2.955 95 N HA 0.043 4.740 4.740 -0.072 0.000 0.242 95 N C -0.384 174.798 175.510 -0.546 0.000 1.123 95 N CA -0.613 52.173 53.050 -0.441 0.000 0.949 95 N CB -0.196 38.120 38.487 -0.285 0.000 1.214 95 N HN 0.738 nan 8.380 nan 0.000 0.504 96 W N 4.375 125.173 121.300 -0.837 0.000 1.830 96 W HA 0.162 4.780 4.660 -0.071 0.000 0.461 96 W C 0.991 177.314 176.519 -0.327 0.000 0.613 96 W CA -0.497 56.471 57.345 -0.628 0.000 2.422 96 W CB -0.885 28.182 29.460 -0.656 0.000 1.059 96 W HN 0.550 nan 8.180 nan 0.000 0.479 97 E N 3.094 123.102 120.200 -0.319 0.000 2.095 97 E HA -0.352 3.955 4.350 -0.072 0.000 0.212 97 E C 0.769 177.178 176.600 -0.318 0.000 1.044 97 E CA 2.531 58.768 56.400 -0.271 0.000 0.857 97 E CB -0.516 29.032 29.700 -0.253 0.000 0.764 97 E HN 0.402 nan 8.360 nan 0.000 0.462 98 N N -0.450 118.042 118.700 -0.347 0.000 2.240 98 N HA 0.072 4.769 4.740 -0.072 0.000 0.240 98 N C 0.006 175.236 175.510 -0.467 0.000 1.277 98 N CA -0.014 52.733 53.050 -0.505 0.000 0.873 98 N CB 0.626 38.846 38.487 -0.445 0.000 1.222 98 N HN 0.194 nan 8.380 nan 0.000 0.507 99 L N 0.809 121.877 121.223 -0.258 0.000 4.040 99 L HA -0.230 4.067 4.340 -0.072 0.000 0.410 99 L C -0.481 176.432 176.870 0.072 0.000 1.187 99 L CA 0.412 55.249 54.840 -0.005 0.000 0.956 99 L CB -2.317 39.737 42.059 -0.008 0.000 2.022 99 L HN 0.541 nan 8.230 nan 0.000 0.897 100 D N 0.783 121.176 120.400 -0.011 0.000 2.414 100 D HA 0.369 4.966 4.640 -0.072 0.000 0.242 100 D C 0.919 177.244 176.300 0.042 0.000 1.129 100 D CA 0.381 54.385 54.000 0.007 0.000 0.885 100 D CB 0.393 41.158 40.800 -0.060 0.000 1.198 100 D HN 0.267 nan 8.370 nan 0.000 0.437 101 R N 1.254 121.743 120.500 -0.019 0.000 3.418 101 R HA -0.181 4.116 4.340 -0.072 0.000 0.274 101 R C -0.940 175.345 176.300 -0.025 0.000 1.108 101 R CA 0.458 56.459 56.100 -0.164 0.000 0.741 101 R CB -2.019 27.975 30.300 -0.510 0.000 1.223 101 R HN 0.505 nan 8.270 nan 0.000 0.434 102 D N 1.414 121.846 120.400 0.055 0.000 2.470 102 D HA 0.395 4.992 4.640 -0.072 0.000 0.226 102 D C -0.181 176.080 176.300 -0.066 0.000 1.196 102 D CA 0.178 54.153 54.000 -0.042 0.000 0.979 102 D CB 0.148 41.039 40.800 0.151 0.000 1.059 102 D HN 0.374 nan 8.370 nan 0.000 0.515 103 I N 1.098 121.590 120.570 -0.131 0.000 2.841 103 I HA 0.662 4.789 4.170 -0.072 0.000 0.298 103 I C -1.938 174.180 176.117 0.002 0.000 1.304 103 I CA -0.584 60.718 61.300 0.004 0.000 1.019 103 I CB 1.805 39.843 38.000 0.064 0.000 1.282 103 I HN 0.288 nan 8.210 nan 0.000 0.432 104 A N 6.885 129.810 122.820 0.174 0.000 2.566 104 A HA 0.751 5.028 4.320 -0.072 0.000 0.297 104 A C -2.115 175.706 177.584 0.395 0.000 1.059 104 A CA -0.497 51.708 52.037 0.280 0.000 0.691 104 A CB 1.569 20.643 19.000 0.123 0.000 1.282 104 A HN 0.614 nan 8.150 nan 0.000 0.401 105 L N 1.663 123.198 121.223 0.520 0.000 2.325 105 L HA 0.722 5.019 4.340 -0.072 0.000 0.278 105 L C -0.424 176.745 176.870 0.498 0.000 1.023 105 L CA -0.405 54.734 54.840 0.500 0.000 0.811 105 L CB 1.856 44.164 42.059 0.415 0.000 1.249 105 L HN 0.792 nan 8.230 nan 0.000 0.431 106 M N 3.550 123.413 119.600 0.439 0.000 2.327 106 M HA 0.418 4.855 4.480 -0.072 0.000 0.298 106 M C -0.992 175.303 176.300 -0.009 0.000 1.065 106 M CA -0.668 54.761 55.300 0.214 0.000 0.916 106 M CB 2.395 35.073 32.600 0.130 0.000 1.630 106 M HN 0.374 nan 8.290 nan 0.000 0.442 107 K N 3.526 123.772 120.400 -0.257 0.000 2.323 107 K HA 0.676 4.953 4.320 -0.072 0.000 0.259 107 K C -1.306 175.078 176.600 -0.360 0.000 0.947 107 K CA -0.680 55.147 56.287 -0.767 0.000 0.819 107 K CB 1.466 33.220 32.500 -1.243 0.000 1.109 107 K HN 0.722 nan 8.250 nan 0.000 0.429 108 L N 3.717 124.731 121.223 -0.348 0.000 2.456 108 L HA 0.066 4.363 4.340 -0.072 0.000 0.272 108 L C 1.445 178.226 176.870 -0.149 0.000 1.189 108 L CA -0.480 54.252 54.840 -0.180 0.000 0.846 108 L CB 0.524 42.494 42.059 -0.148 0.000 1.111 108 L HN 0.800 nan 8.230 nan 0.000 0.475 109 K N 1.899 122.246 120.400 -0.089 0.000 2.103 109 K HA -0.067 4.210 4.320 -0.072 0.000 0.207 109 K C 0.142 176.709 176.600 -0.056 0.000 1.048 109 K CA 1.411 57.661 56.287 -0.062 0.000 0.930 109 K CB 0.147 32.623 32.500 -0.040 0.000 0.716 109 K HN 0.527 nan 8.250 nan 0.000 0.444 110 K N -0.221 120.147 120.400 -0.054 0.000 2.551 110 K HA 0.374 4.652 4.320 -0.072 0.000 0.269 110 K C -2.952 173.618 176.600 -0.049 0.000 0.949 110 K CA -2.076 54.184 56.287 -0.046 0.000 0.849 110 K CB 1.041 33.522 32.500 -0.032 0.000 1.411 110 K HN -0.264 nan 8.250 nan 0.000 0.432 111 P HA 0.118 nan 4.420 nan 0.000 0.271 111 P C -0.220 177.046 177.300 -0.057 0.000 1.216 111 P CA -0.551 62.517 63.100 -0.053 0.000 0.776 111 P CB 0.705 32.369 31.700 -0.061 0.000 0.881 112 V N 2.543 122.433 119.914 -0.041 0.000 2.686 112 V HA 0.549 4.626 4.120 -0.072 0.000 0.295 112 V C 0.079 176.083 176.094 -0.149 0.000 1.057 112 V CA -0.498 61.786 62.300 -0.025 0.000 1.012 112 V CB 0.920 32.788 31.823 0.074 0.000 1.006 112 V HN 0.734 nan 8.190 nan 0.000 0.477 113 A N 5.652 128.404 122.820 -0.113 0.000 2.304 113 A HA 0.749 5.026 4.320 -0.072 0.000 0.301 113 A C -0.557 176.977 177.584 -0.084 0.000 1.132 113 A CA -0.439 51.474 52.037 -0.206 0.000 0.819 113 A CB 0.312 19.257 19.000 -0.091 0.000 1.094 113 A HN 0.661 nan 8.150 nan 0.000 0.492 114 F N 1.036 121.016 119.950 0.051 0.000 2.368 114 F HA 0.596 5.078 4.527 -0.075 0.000 0.308 114 F C 1.323 177.162 175.800 0.064 0.000 1.198 114 F CA 0.141 58.186 58.000 0.074 0.000 1.130 114 F CB 0.811 39.876 39.000 0.109 0.000 1.300 114 F HN 0.808 nan 8.300 nan 0.000 0.537 115 S N -1.464 114.420 115.700 0.307 0.000 2.714 115 S HA 0.255 4.682 4.470 -0.072 0.000 0.280 115 S C -0.395 174.198 174.600 -0.012 0.000 1.200 115 S CA -0.791 57.474 58.200 0.108 0.000 0.900 115 S CB 0.954 64.220 63.200 0.110 0.000 1.235 115 S HN 0.342 nan 8.310 nan 0.000 0.512 116 D N -0.040 120.198 120.400 -0.269 0.000 2.347 116 D HA 0.156 4.753 4.640 -0.072 0.000 0.215 116 D C 0.391 176.350 176.300 -0.568 0.000 0.976 116 D CA 1.130 54.825 54.000 -0.509 0.000 0.884 116 D CB -0.235 40.077 40.800 -0.813 0.000 0.915 116 D HN 0.566 nan 8.370 nan 0.000 0.526 117 Y N -0.664 119.628 120.300 -0.013 0.000 2.471 117 Y HA 0.368 4.897 4.550 -0.034 0.000 0.249 117 Y C 0.663 176.558 175.900 -0.009 0.000 1.116 117 Y CA -0.350 57.723 58.100 -0.044 0.000 1.240 117 Y CB 1.051 39.487 38.460 -0.040 0.000 1.251 117 Y HN -0.203 nan 8.280 nan 0.000 0.527 118 I N 0.886 121.548 120.570 0.154 0.000 2.448 118 I HA 0.361 4.488 4.170 -0.072 0.000 0.281 118 I C -1.310 174.921 176.117 0.190 0.000 1.027 118 I CA -0.449 60.966 61.300 0.192 0.000 1.111 118 I CB 1.390 39.550 38.000 0.267 0.000 1.236 118 I HN 0.071 nan 8.210 nan 0.000 0.452 119 H N 7.018 126.034 119.070 -0.090 0.000 3.087 119 H HA 0.391 4.903 4.556 -0.073 0.000 0.348 119 H C -2.920 172.357 175.328 -0.086 0.000 1.092 119 H CA -1.058 54.789 56.048 -0.335 0.000 1.285 119 H CB 3.030 32.691 29.762 -0.167 0.000 1.875 119 H HN 0.208 nan 8.280 nan 0.000 0.512 120 P HA 0.056 nan 4.420 nan 0.000 0.275 120 P C -0.369 176.904 177.300 -0.045 0.000 1.227 120 P CA -0.194 62.775 63.100 -0.217 0.000 0.781 120 P CB 1.210 32.693 31.700 -0.362 0.000 0.906 121 V N 4.068 123.921 119.914 -0.102 0.000 2.834 121 V HA 0.123 4.200 4.120 -0.072 0.000 0.301 121 V C 0.063 175.969 176.094 -0.313 0.000 1.066 121 V CA -0.209 61.763 62.300 -0.547 0.000 1.052 121 V CB 0.801 32.095 31.823 -0.881 0.000 1.021 121 V HN 0.672 nan 8.190 nan 0.000 0.480 122 C N 5.716 124.787 119.300 -0.382 0.000 2.534 122 C HA 0.442 4.859 4.460 -0.072 0.000 0.385 122 C C 0.231 175.194 174.990 -0.046 0.000 1.264 122 C CA -0.846 58.014 59.018 -0.262 0.000 2.342 122 C CB 0.205 27.551 27.740 -0.657 0.000 2.564 122 C HN 0.728 nan 8.230 nan 0.000 0.603 123 L N 4.424 125.709 121.223 0.103 0.000 2.289 123 L HA 0.367 4.664 4.340 -0.072 0.000 0.285 123 L C -1.834 175.231 176.870 0.325 0.000 1.049 123 L CA -1.285 53.672 54.840 0.195 0.000 0.804 123 L CB 1.548 43.687 42.059 0.133 0.000 1.195 123 L HN 0.467 nan 8.230 nan 0.000 0.428 124 P HA 0.113 nan 4.420 nan 0.000 0.272 124 P C -1.423 175.903 177.300 0.043 0.000 1.223 124 P CA -0.370 62.781 63.100 0.085 0.000 0.784 124 P CB 0.647 32.346 31.700 -0.002 0.000 0.923 125 D N -0.248 120.033 120.400 -0.197 0.000 2.440 125 D HA 0.313 4.910 4.640 -0.072 0.000 0.258 125 D C 1.355 177.238 176.300 -0.694 0.000 1.092 125 D CA -0.912 52.985 54.000 -0.171 0.000 1.016 125 D CB 0.895 41.630 40.800 -0.108 0.000 1.141 125 D HN 0.160 nan 8.370 nan 0.000 0.552 126 R N -0.238 119.914 120.500 -0.580 0.000 2.105 126 R HA -0.169 4.128 4.340 -0.072 0.000 0.239 126 R C 1.602 177.584 176.300 -0.530 0.000 1.135 126 R CA 1.526 57.156 56.100 -0.784 0.000 0.967 126 R CB -0.071 30.140 30.300 -0.148 0.000 0.861 126 R HN 0.588 nan 8.270 nan 0.000 0.442 127 E N -0.374 119.622 120.200 -0.339 0.000 2.152 127 E HA -0.052 4.255 4.350 -0.072 0.000 0.192 127 E C 0.348 176.770 176.600 -0.297 0.000 0.983 127 E CA 0.618 56.862 56.400 -0.260 0.000 0.818 127 E CB -0.461 29.136 29.700 -0.172 0.000 0.758 127 E HN 0.090 nan 8.360 nan 0.000 0.467 128 T N 2.561 116.879 114.554 -0.395 0.000 2.817 128 T HA 0.278 4.585 4.350 -0.072 0.000 0.295 128 T C 1.174 175.639 174.700 -0.392 0.000 0.958 128 T CA 0.252 62.086 62.100 -0.444 0.000 1.157 128 T CB 0.478 68.894 68.868 -0.753 0.000 0.898 128 T HN 0.246 nan 8.240 nan 0.000 0.536 129 L N 1.245 122.418 121.223 -0.082 0.000 2.260 129 L HA -0.145 4.152 4.340 -0.072 0.000 0.472 129 L C 0.783 177.584 176.870 -0.114 0.000 0.712 129 L CA 0.405 55.264 54.840 0.033 0.000 3.149 129 L CB -0.961 41.087 42.059 -0.017 0.000 0.710 129 L HN 0.514 nan 8.230 nan 0.000 0.750 130 L N 3.514 124.612 121.223 -0.207 0.000 2.400 130 L HA 0.085 4.382 4.340 -0.072 0.000 0.262 130 L C -0.030 176.631 176.870 -0.348 0.000 1.309 130 L CA 0.952 55.613 54.840 -0.298 0.000 1.186 130 L CB -0.180 41.691 42.059 -0.314 0.000 1.375 130 L HN 0.261 nan 8.230 nan 0.000 0.433 131 Q N 2.562 122.055 119.800 -0.510 0.000 2.323 131 Q HA 0.431 4.728 4.340 -0.072 0.000 0.271 131 Q C -0.233 175.465 176.000 -0.504 0.000 1.048 131 Q CA -0.785 54.630 55.803 -0.647 0.000 0.792 131 Q CB 2.383 30.496 28.738 -1.041 0.000 1.280 131 Q HN 0.541 nan 8.270 nan 0.000 0.441 132 A N 1.105 123.754 122.820 -0.285 0.000 2.580 132 A HA 0.320 4.597 4.320 -0.072 0.000 0.244 132 A C 1.321 178.863 177.584 -0.070 0.000 1.045 132 A CA 1.463 53.412 52.037 -0.147 0.000 0.761 132 A CB -0.709 18.224 19.000 -0.113 0.000 0.962 132 A HN 1.182 nan 8.150 nan 0.000 0.512 133 G N 1.003 109.816 108.800 0.021 0.000 2.241 133 G HA2 -0.231 3.686 3.960 -0.072 0.000 0.244 133 G HA3 -0.231 3.686 3.960 -0.072 0.000 0.244 133 G C 0.100 175.166 174.900 0.277 0.000 0.998 133 G CA 0.383 45.556 45.100 0.122 0.000 0.621 133 G HN 0.804 nan 8.290 nan 0.000 0.519 134 Y N 1.311 121.586 120.300 -0.042 0.000 2.346 134 Y HA 0.594 5.101 4.550 -0.072 0.000 0.330 134 Y C 1.042 176.936 175.900 -0.010 0.000 1.178 134 Y CA -0.741 57.339 58.100 -0.033 0.000 1.331 134 Y CB 0.736 39.166 38.460 -0.051 0.000 1.253 134 Y HN 0.085 nan 8.280 nan 0.000 0.529 135 K N 1.192 121.654 120.400 0.103 0.000 2.159 135 K HA 0.639 4.916 4.320 -0.072 0.000 0.266 135 K C 0.191 176.802 176.600 0.019 0.000 0.975 135 K CA -0.468 55.858 56.287 0.065 0.000 0.865 135 K CB 1.367 33.886 32.500 0.032 0.000 1.087 135 K HN 0.882 nan 8.250 nan 0.000 0.446 136 G N 1.233 109.987 108.800 -0.077 0.000 2.735 136 G HA2 0.537 4.454 3.960 -0.072 0.000 0.301 136 G HA3 0.537 4.454 3.960 -0.072 0.000 0.301 136 G C -1.376 173.205 174.900 -0.531 0.000 1.279 136 G CA -0.597 44.185 45.100 -0.529 0.000 1.019 136 G HN 0.517 nan 8.290 nan 0.000 0.497 137 R N -0.348 119.790 120.500 -0.604 0.000 2.532 137 R HA 0.586 4.883 4.340 -0.072 0.000 0.297 137 R C -1.528 174.618 176.300 -0.255 0.000 0.984 137 R CA -0.419 55.518 56.100 -0.271 0.000 0.884 137 R CB 2.054 32.327 30.300 -0.045 0.000 1.182 137 R HN 0.342 nan 8.270 nan 0.000 0.442 138 V N 2.857 122.718 119.914 -0.088 0.000 2.667 138 V HA 0.582 4.659 4.120 -0.072 0.000 0.308 138 V C 0.043 176.142 176.094 0.008 0.000 1.048 138 V CA -0.633 61.692 62.300 0.043 0.000 0.928 138 V CB 1.812 33.752 31.823 0.194 0.000 1.004 138 V HN 0.994 nan 8.190 nan 0.000 0.444 139 T N -0.017 114.536 114.554 -0.001 0.000 2.896 139 T HA 0.958 5.265 4.350 -0.072 0.000 0.297 139 T C -0.265 174.340 174.700 -0.159 0.000 1.108 139 T CA -0.255 61.776 62.100 -0.116 0.000 1.004 139 T CB 2.126 70.884 68.868 -0.183 0.000 1.159 139 T HN 1.586 nan 8.240 nan 0.000 0.499 140 G N -0.483 108.114 108.800 -0.338 0.000 2.325 140 G HA2 0.377 4.294 3.960 -0.072 0.000 0.297 140 G HA3 0.377 4.294 3.960 -0.072 0.000 0.297 140 G C -1.129 173.501 174.900 -0.450 0.000 1.448 140 G CA -0.785 44.119 45.100 -0.327 0.000 0.838 140 G HN 0.661 nan 8.290 nan 0.000 0.579 141 W N 1.001 122.323 121.300 0.037 0.000 3.239 141 W HA 0.351 4.973 4.660 -0.064 0.000 0.348 141 W C 1.280 177.818 176.519 0.032 0.000 1.183 141 W CA -0.030 57.327 57.345 0.020 0.000 1.819 141 W CB 0.555 30.031 29.460 0.027 0.000 1.091 141 W HN 0.841 nan 8.180 nan 0.000 0.629 142 G N 1.538 110.439 108.800 0.168 0.000 2.712 142 G HA2 -0.078 3.839 3.960 -0.072 0.000 0.258 142 G HA3 -0.078 3.839 3.960 -0.072 0.000 0.258 142 G C 0.351 175.309 174.900 0.097 0.000 1.241 142 G CA -0.367 44.812 45.100 0.132 0.000 0.923 142 G HN -0.094 nan 8.290 nan 0.000 0.548 143 N N -1.008 117.742 118.700 0.083 0.000 2.345 143 N HA -0.011 4.686 4.740 -0.072 0.000 0.243 143 N C 1.274 176.815 175.510 0.051 0.000 1.246 143 N CA -0.029 53.059 53.050 0.064 0.000 0.863 143 N CB 1.051 39.571 38.487 0.056 0.000 1.096 143 N HN 0.343 nan 8.380 nan 0.000 0.446 144 L N 0.620 121.869 121.223 0.043 0.000 2.513 144 L HA 0.189 4.486 4.340 -0.072 0.000 0.222 144 L C 0.620 177.507 176.870 0.029 0.000 1.096 144 L CA 0.681 55.541 54.840 0.033 0.000 0.857 144 L CB 0.117 42.194 42.059 0.030 0.000 1.026 144 L HN 0.406 nan 8.230 nan 0.000 0.469 145 K N -0.954 119.464 120.400 0.030 0.000 2.527 145 K HA 0.092 4.369 4.320 -0.072 0.000 0.260 145 K C 0.405 177.022 176.600 0.028 0.000 0.937 145 K CA -0.389 55.913 56.287 0.025 0.000 0.826 145 K CB 2.349 34.862 32.500 0.022 0.000 1.359 145 K HN -0.130 nan 8.250 nan 0.000 0.434 146 E N 0.638 120.853 120.200 0.024 0.000 2.110 146 E HA -0.117 4.190 4.350 -0.072 0.000 0.193 146 E C 0.131 176.746 176.600 0.025 0.000 0.988 146 E CA 1.306 57.721 56.400 0.025 0.000 0.804 146 E CB 0.368 30.080 29.700 0.020 0.000 0.745 146 E HN 0.442 nan 8.360 nan 0.000 0.458 151 Q N 1.539 121.366 119.800 0.046 0.000 2.333 151 Q HA 0.548 4.845 4.340 -0.072 0.000 0.267 151 Q C -2.585 173.450 176.000 0.059 0.000 1.012 151 Q CA -1.771 54.069 55.803 0.061 0.000 0.824 151 Q CB 2.845 31.621 28.738 0.065 0.000 1.290 151 Q HN 0.210 nan 8.270 nan 0.000 0.449 152 P HA 0.047 nan 4.420 nan 0.000 0.274 152 P C -0.036 177.309 177.300 0.074 0.000 1.256 152 P CA -0.329 62.810 63.100 0.064 0.000 0.795 152 P CB 0.896 32.635 31.700 0.064 0.000 1.038 153 S N -1.328 114.400 115.700 0.047 0.000 2.456 153 S HA 0.148 4.575 4.470 -0.072 0.000 0.224 153 S C 0.815 175.437 174.600 0.036 0.000 1.035 153 S CA 0.239 58.460 58.200 0.034 0.000 0.940 153 S CB -0.165 63.045 63.200 0.016 0.000 0.799 153 S HN 0.259 nan 8.310 nan 0.000 0.508 154 V N 1.006 120.924 119.914 0.007 0.000 3.126 154 V HA 0.512 4.589 4.120 -0.072 0.000 0.314 154 V C -0.702 175.356 176.094 -0.060 0.000 1.138 154 V CA -1.319 60.913 62.300 -0.113 0.000 1.034 154 V CB 2.017 33.644 31.823 -0.327 0.000 1.075 154 V HN 0.471 nan 8.190 nan 0.000 0.442 155 L N 3.316 124.422 121.223 -0.194 0.000 2.559 155 L HA 0.165 4.462 4.340 -0.072 0.000 0.274 155 L C 0.110 176.806 176.870 -0.290 0.000 1.205 155 L CA 0.850 55.425 54.840 -0.442 0.000 0.907 155 L CB 0.275 42.023 42.059 -0.518 0.000 1.153 155 L HN 0.607 nan 8.230 nan 0.000 0.490 156 Q N 4.322 123.947 119.800 -0.293 0.000 2.215 156 Q HA 0.624 4.921 4.340 -0.072 0.000 0.256 156 Q C -0.951 174.957 176.000 -0.153 0.000 0.972 156 Q CA -0.621 55.088 55.803 -0.157 0.000 0.889 156 Q CB 2.397 31.081 28.738 -0.090 0.000 1.281 156 Q HN 0.533 nan 8.270 nan 0.000 0.456 157 V N 0.516 120.378 119.914 -0.087 0.000 2.971 157 V HA 0.756 4.833 4.120 -0.072 0.000 0.309 157 V C -1.655 174.429 176.094 -0.016 0.000 1.130 157 V CA -0.680 61.581 62.300 -0.065 0.000 0.964 157 V CB 2.410 34.187 31.823 -0.077 0.000 1.029 157 V HN 0.553 nan 8.190 nan 0.000 0.427 158 V N 5.156 125.075 119.914 0.008 0.000 2.969 158 V HA 0.638 4.715 4.120 -0.072 0.000 0.304 158 V C -1.356 174.771 176.094 0.055 0.000 1.192 158 V CA -0.674 61.657 62.300 0.052 0.000 0.962 158 V CB 2.686 34.557 31.823 0.080 0.000 1.045 158 V HN 0.994 nan 8.190 nan 0.000 0.428 159 N N 6.155 124.906 118.700 0.085 0.000 2.485 159 N HA 0.598 5.295 4.740 -0.072 0.000 0.243 159 N C -1.018 174.581 175.510 0.147 0.000 0.987 159 N CA -0.063 53.035 53.050 0.081 0.000 0.940 159 N CB 1.319 39.862 38.487 0.094 0.000 1.122 159 N HN 0.557 nan 8.380 nan 0.000 0.509 160 L N 3.008 124.285 121.223 0.089 0.000 2.346 160 L HA 0.620 4.917 4.340 -0.072 0.000 0.274 160 L C -2.308 174.564 176.870 0.003 0.000 1.007 160 L CA -2.113 52.744 54.840 0.028 0.000 0.818 160 L CB 2.606 44.757 42.059 0.152 0.000 1.284 160 L HN 0.193 nan 8.230 nan 0.000 0.424 161 P HA 0.280 nan 4.420 nan 0.000 0.284 161 P C -0.617 176.667 177.300 -0.026 0.000 1.253 161 P CA -0.340 62.693 63.100 -0.112 0.000 0.800 161 P CB 0.862 32.406 31.700 -0.260 0.000 0.961 162 I N 2.657 123.247 120.570 0.032 0.000 2.452 162 I HA 0.098 4.225 4.170 -0.072 0.000 0.287 162 I C 0.356 176.431 176.117 -0.070 0.000 1.079 162 I CA -0.315 60.976 61.300 -0.016 0.000 1.387 162 I CB 0.580 38.537 38.000 -0.072 0.000 1.404 162 I HN 0.016 nan 8.210 nan 0.000 0.522 163 V N 6.131 125.979 119.914 -0.110 0.000 2.743 163 V HA 0.147 4.224 4.120 -0.072 0.000 0.301 163 V C 0.040 176.034 176.094 -0.166 0.000 1.057 163 V CA -0.884 61.311 62.300 -0.175 0.000 1.006 163 V CB 1.530 33.138 31.823 -0.357 0.000 1.024 163 V HN 0.629 nan 8.190 nan 0.000 0.473 164 E N 2.475 122.587 120.200 -0.146 0.000 2.384 164 E HA 0.168 4.475 4.350 -0.072 0.000 0.266 164 E C 1.032 177.569 176.600 -0.106 0.000 1.012 164 E CA -0.003 56.333 56.400 -0.106 0.000 0.901 164 E CB 0.231 29.881 29.700 -0.084 0.000 0.967 164 E HN 0.374 nan 8.360 nan 0.000 0.435 165 R N 3.326 123.792 120.500 -0.057 0.000 2.136 165 R HA -0.203 4.094 4.340 -0.072 0.000 0.242 165 R C -0.778 175.517 176.300 -0.009 0.000 1.131 165 R CA 2.110 58.202 56.100 -0.013 0.000 0.937 165 R CB -1.552 28.761 30.300 0.022 0.000 0.863 165 R HN 0.493 nan 8.270 nan 0.000 0.435 166 P HA -0.197 nan 4.420 nan 0.000 0.217 166 P C 1.605 178.901 177.300 -0.006 0.000 1.162 166 P CA 1.405 64.505 63.100 -0.000 0.000 0.901 166 P CB -0.148 31.547 31.700 -0.009 0.000 0.793 167 V N -0.383 119.495 119.914 -0.059 0.000 2.220 167 V HA -0.354 3.723 4.120 -0.072 0.000 0.250 167 V C 2.687 178.697 176.094 -0.140 0.000 1.056 167 V CA 2.431 64.662 62.300 -0.115 0.000 1.016 167 V CB -1.711 29.980 31.823 -0.219 0.000 0.639 167 V HN 0.210 nan 8.190 nan 0.000 0.446 168 c N -0.493 117.982 118.600 -0.210 0.000 2.385 168 c HA -0.237 4.290 4.570 -0.072 0.000 0.275 168 c C 2.830 177.058 174.090 0.230 0.000 1.207 168 c CA 1.527 57.811 56.329 -0.076 0.000 1.760 168 c CB -1.064 41.434 42.510 -0.020 0.000 2.051 168 c HN 0.526 nan 8.230 nan 0.000 0.467 169 K N 0.746 121.238 120.400 0.153 0.000 2.026 169 K HA -0.086 4.191 4.320 -0.072 0.000 0.208 169 K C 1.341 178.022 176.600 0.135 0.000 1.048 169 K CA 1.379 57.758 56.287 0.154 0.000 0.929 169 K CB -0.371 32.185 32.500 0.094 0.000 0.713 169 K HN 0.415 nan 8.250 nan 0.000 0.439 170 D N -0.704 119.759 120.400 0.105 0.000 2.352 170 D HA -0.027 4.570 4.640 -0.072 0.000 0.232 170 D C 1.040 177.425 176.300 0.141 0.000 1.055 170 D CA 0.506 54.567 54.000 0.102 0.000 0.891 170 D CB 0.174 41.018 40.800 0.073 0.000 0.897 170 D HN 0.199 nan 8.370 nan 0.000 0.529 171 S N -1.704 114.120 115.700 0.206 0.000 2.535 171 S HA 0.080 4.507 4.470 -0.072 0.000 0.214 171 S C 0.852 175.602 174.600 0.250 0.000 0.980 171 S CA -0.099 58.265 58.200 0.273 0.000 0.907 171 S CB 0.733 64.214 63.200 0.468 0.000 0.790 171 S HN 0.055 nan 8.310 nan 0.000 0.510 172 T N -0.010 114.678 114.554 0.223 0.000 2.816 172 T HA 0.497 4.804 4.350 -0.072 0.000 0.299 172 T C -0.228 174.538 174.700 0.111 0.000 1.230 172 T CA -0.782 61.431 62.100 0.189 0.000 1.007 172 T CB 1.617 70.658 68.868 0.288 0.000 1.289 172 T HN 0.143 nan 8.240 nan 0.000 0.508 173 R N 0.793 121.334 120.500 0.067 0.000 2.312 173 R HA 0.325 4.622 4.340 -0.072 0.000 0.205 173 R C 0.508 176.787 176.300 -0.034 0.000 0.904 173 R CA -0.183 55.927 56.100 0.016 0.000 1.052 173 R CB 0.265 30.566 30.300 0.000 0.000 1.014 173 R HN 0.427 nan 8.270 nan 0.000 0.503 174 I N 1.952 122.487 120.570 -0.058 0.000 2.575 174 I HA 0.058 4.185 4.170 -0.072 0.000 0.285 174 I C 0.717 176.726 176.117 -0.181 0.000 1.085 174 I CA -0.246 60.924 61.300 -0.218 0.000 1.403 174 I CB 0.901 38.600 38.000 -0.502 0.000 1.409 174 I HN -0.014 nan 8.210 nan 0.000 0.557 175 R N 6.368 126.749 120.500 -0.198 0.000 2.242 175 R HA 0.258 4.555 4.340 -0.072 0.000 0.334 175 R C -0.461 175.766 176.300 -0.122 0.000 1.071 175 R CA -0.672 55.354 56.100 -0.124 0.000 0.922 175 R CB 0.353 30.584 30.300 -0.114 0.000 1.023 175 R HN 0.371 nan 8.270 nan 0.000 0.458 176 I N 3.903 124.454 120.570 -0.031 0.000 2.634 176 I HA 0.044 4.171 4.170 -0.072 0.000 0.284 176 I C 1.024 177.177 176.117 0.059 0.000 1.124 176 I CA 0.455 61.793 61.300 0.063 0.000 1.417 176 I CB 0.950 39.053 38.000 0.171 0.000 1.396 176 I HN 0.721 nan 8.210 nan 0.000 0.571 177 T N 0.414 115.021 114.554 0.087 0.000 2.901 177 T HA 0.338 4.645 4.350 -0.072 0.000 0.293 177 T C 0.505 175.250 174.700 0.076 0.000 1.084 177 T CA -0.749 61.379 62.100 0.046 0.000 1.008 177 T CB 1.926 70.795 68.868 0.002 0.000 1.170 177 T HN 0.456 nan 8.240 nan 0.000 0.509 178 D N 0.960 121.376 120.400 0.028 0.000 2.354 178 D HA -0.064 4.533 4.640 -0.072 0.000 0.216 178 D C 0.961 177.246 176.300 -0.026 0.000 0.970 178 D CA 0.754 54.755 54.000 0.001 0.000 0.905 178 D CB -0.105 40.665 40.800 -0.050 0.000 0.903 178 D HN 0.491 nan 8.370 nan 0.000 0.508 179 N N -0.135 118.584 118.700 0.031 0.000 2.370 179 N HA 0.083 4.780 4.740 -0.072 0.000 0.198 179 N C 0.212 175.878 175.510 0.260 0.000 1.156 179 N CA 0.205 53.310 53.050 0.093 0.000 0.839 179 N CB 0.370 38.878 38.487 0.036 0.000 0.989 179 N HN 0.282 nan 8.380 nan 0.000 0.468 180 M N -0.030 119.753 119.600 0.305 0.000 2.644 180 M HA 0.502 4.939 4.480 -0.072 0.000 0.304 180 M C -1.182 175.404 176.300 0.477 0.000 1.215 180 M CA -1.070 54.460 55.300 0.383 0.000 0.871 180 M CB 2.471 35.353 32.600 0.470 0.000 1.740 180 M HN -0.006 nan 8.290 nan 0.000 0.464 181 F N -0.074 120.031 119.950 0.257 0.000 2.631 181 F HA 0.842 5.326 4.527 -0.072 0.000 0.308 181 F C -1.172 174.551 175.800 -0.128 0.000 1.097 181 F CA -1.578 56.458 58.000 0.061 0.000 0.952 181 F CB 0.718 39.695 39.000 -0.038 0.000 1.307 181 F HN 0.818 nan 8.300 nan 0.000 0.450 182 c N 2.046 120.499 118.600 -0.245 0.000 2.614 182 c HA 1.034 5.561 4.570 -0.072 0.000 0.320 182 c C -0.496 173.495 174.090 -0.166 0.000 1.200 182 c CA -0.054 55.905 56.329 -0.618 0.000 1.700 182 c CB 0.709 42.486 42.510 -1.222 0.000 2.275 182 c HN 1.615 nan 8.230 nan 0.000 0.492 183 A N 1.716 124.502 122.820 -0.056 0.000 2.488 183 A HA 0.743 5.020 4.320 -0.072 0.000 0.298 183 A C -1.448 176.228 177.584 0.153 0.000 1.044 183 A CA -0.452 51.617 52.037 0.054 0.000 0.693 183 A CB 0.635 19.657 19.000 0.037 0.000 1.272 183 A HN 0.892 nan 8.150 nan 0.000 0.402 184 Y N 1.094 121.467 120.300 0.122 0.000 2.298 184 Y HA 0.344 4.851 4.550 -0.072 0.000 0.329 184 Y C 1.417 177.397 175.900 0.132 0.000 1.293 184 Y CA -0.243 57.928 58.100 0.118 0.000 1.388 184 Y CB 0.857 39.358 38.460 0.068 0.000 1.309 184 Y HN 0.610 nan 8.280 nan 0.000 0.544 185 K N 0.536 121.112 120.400 0.294 0.000 2.361 185 K HA 0.048 4.325 4.320 -0.072 0.000 0.196 185 K C -0.152 176.540 176.600 0.154 0.000 1.039 185 K CA 0.234 56.660 56.287 0.231 0.000 1.001 185 K CB -0.243 32.368 32.500 0.186 0.000 0.795 185 K HN 0.593 nan 8.250 nan 0.000 0.495 186 K N 1.231 121.477 120.400 -0.258 0.000 6.698 186 K HA -0.277 4.000 4.320 -0.072 0.000 0.574 186 K C 0.297 176.626 176.600 -0.452 0.000 2.574 186 K CA 1.198 57.162 56.287 -0.539 0.000 2.016 186 K CB -0.078 31.787 32.500 -1.059 0.000 1.967 186 K HN 0.440 nan 8.250 nan 0.000 0.324 187 R N 0.061 120.405 120.500 -0.261 0.000 2.906 187 R HA 0.817 5.114 4.340 -0.072 0.000 0.258 187 R C -0.329 176.024 176.300 0.089 0.000 1.156 187 R CA -0.525 55.573 56.100 -0.004 0.000 0.996 187 R CB 1.870 32.171 30.300 0.003 0.000 1.259 187 R HN 0.901 nan 8.270 nan 0.000 0.462 188 G N 0.187 109.061 108.800 0.125 0.000 2.348 188 G HA2 0.301 4.218 3.960 -0.072 0.000 0.606 188 G HA3 0.301 4.218 3.960 -0.072 0.000 0.606 188 G C -2.049 172.931 174.900 0.132 0.000 1.466 188 G CA -0.138 45.032 45.100 0.117 0.000 0.950 188 G HN 0.765 nan 8.290 nan 0.000 0.657 189 D N -0.913 119.548 120.400 0.102 0.000 2.713 189 D HA 0.798 5.395 4.640 -0.072 0.000 0.306 189 D C 0.319 176.677 176.300 0.096 0.000 1.299 189 D CA 0.619 54.678 54.000 0.099 0.000 0.823 189 D CB 1.559 42.386 40.800 0.044 0.000 1.353 189 D HN 1.198 nan 8.370 nan 0.000 0.447 190 A N -0.318 122.563 122.820 0.100 0.000 2.242 190 A HA 0.765 5.042 4.320 -0.072 0.000 0.304 190 A C -0.109 177.508 177.584 0.055 0.000 1.100 190 A CA -0.188 51.904 52.037 0.091 0.000 0.860 190 A CB 0.778 19.842 19.000 0.107 0.000 1.168 190 A HN 0.651 nan 8.150 nan 0.000 0.503 191 c N -1.120 117.516 118.600 0.060 0.000 3.316 191 c HA 0.601 5.128 4.570 -0.072 0.000 0.360 191 c C -0.134 174.001 174.090 0.074 0.000 1.560 191 c CA -0.402 55.959 56.329 0.054 0.000 1.229 191 c CB 0.781 43.320 42.510 0.050 0.000 1.823 191 c HN 1.121 nan 8.230 nan 0.000 0.440 192 E N 0.332 120.576 120.200 0.074 0.000 2.502 192 E HA 0.364 4.671 4.350 -0.072 0.000 0.261 192 E C 1.055 177.718 176.600 0.104 0.000 0.974 192 E CA 1.747 58.203 56.400 0.092 0.000 0.936 192 E CB 0.082 29.827 29.700 0.075 0.000 0.926 192 E HN 1.671 nan 8.360 nan 0.000 0.459 193 G N 4.216 113.091 108.800 0.125 0.000 2.258 193 G HA2 -0.267 3.650 3.960 -0.072 0.000 0.233 193 G HA3 -0.267 3.650 3.960 -0.072 0.000 0.233 193 G C 0.723 175.720 174.900 0.160 0.000 1.006 193 G CA 0.288 45.471 45.100 0.139 0.000 0.620 193 G HN 0.673 nan 8.290 nan 0.000 0.511 194 D N 1.271 121.755 120.400 0.141 0.000 2.317 194 D HA 0.149 4.746 4.640 -0.072 0.000 0.211 194 D C 1.436 177.826 176.300 0.150 0.000 0.966 194 D CA 0.841 54.922 54.000 0.135 0.000 0.876 194 D CB -0.000 40.864 40.800 0.107 0.000 0.927 194 D HN 0.400 nan 8.370 nan 0.000 0.519 195 S N -0.537 115.264 115.700 0.169 0.000 2.561 195 S HA 0.211 4.638 4.470 -0.072 0.000 0.294 195 S C 1.619 176.278 174.600 0.099 0.000 1.294 195 S CA 0.839 59.151 58.200 0.187 0.000 1.055 195 S CB 0.801 64.124 63.200 0.205 0.000 0.819 195 S HN 0.482 nan 8.310 nan 0.000 0.503 196 G N 1.890 110.743 108.800 0.089 0.000 2.245 196 G HA2 -0.232 3.685 3.960 -0.072 0.000 0.264 196 G HA3 -0.232 3.685 3.960 -0.072 0.000 0.264 196 G C 0.498 175.491 174.900 0.155 0.000 0.985 196 G CA 0.225 45.378 45.100 0.088 0.000 0.625 196 G HN 1.159 nan 8.290 nan 0.000 0.536 197 G N 0.360 109.264 108.800 0.174 0.000 2.684 197 G HA2 0.532 4.449 3.960 -0.072 0.000 0.255 197 G HA3 0.532 4.449 3.960 -0.072 0.000 0.255 197 G C -2.339 172.701 174.900 0.234 0.000 1.219 197 G CA -0.315 44.898 45.100 0.188 0.000 0.901 197 G HN 0.312 nan 8.290 nan 0.000 0.548 198 P HA 0.301 nan 4.420 nan 0.000 0.288 198 P C -1.190 176.277 177.300 0.278 0.000 1.267 198 P CA -0.418 62.833 63.100 0.251 0.000 0.815 198 P CB 1.152 32.987 31.700 0.225 0.000 0.989 199 F N 4.781 124.812 119.950 0.136 0.000 2.366 199 F HA 0.454 4.938 4.527 -0.071 0.000 0.366 199 F C -0.803 175.061 175.800 0.107 0.000 1.096 199 F CA -0.813 57.225 58.000 0.063 0.000 1.060 199 F CB 0.599 39.530 39.000 -0.115 0.000 1.282 199 F HN 0.110 nan 8.300 nan 0.000 0.450 200 V N 3.767 123.611 119.914 -0.117 0.000 2.919 200 V HA 0.708 4.786 4.120 -0.072 0.000 0.316 200 V C -0.546 175.596 176.094 0.080 0.000 1.077 200 V CA -0.938 61.404 62.300 0.072 0.000 0.977 200 V CB 2.053 33.941 31.823 0.109 0.000 1.039 200 V HN 0.815 nan 8.190 nan 0.000 0.441 201 M N 1.885 121.599 119.600 0.189 0.000 2.658 201 M HA 0.555 4.992 4.480 -0.072 0.000 0.295 201 M C -0.834 175.413 176.300 -0.088 0.000 1.248 201 M CA -0.642 54.699 55.300 0.070 0.000 0.843 201 M CB 2.845 35.466 32.600 0.035 0.000 1.749 201 M HN 0.774 nan 8.290 nan 0.000 0.464 202 K N 0.647 120.779 120.400 -0.447 0.000 2.206 202 K HA 0.428 4.705 4.320 -0.072 0.000 0.264 202 K C -0.140 176.237 176.600 -0.371 0.000 0.967 202 K CA -0.127 55.657 56.287 -0.838 0.000 0.844 202 K CB 1.965 33.543 32.500 -1.537 0.000 1.099 202 K HN 0.750 nan 8.250 nan 0.000 0.441 203 S N 3.058 118.646 115.700 -0.186 0.000 2.163 203 S HA -0.128 4.300 4.470 -0.072 0.000 0.151 203 S C 1.031 175.553 174.600 -0.131 0.000 1.382 203 S CA 1.267 59.422 58.200 -0.076 0.000 2.383 203 S CB -0.397 62.859 63.200 0.095 0.000 0.325 203 S HN 1.014 nan 8.310 nan 0.000 0.349 204 N N 1.063 119.758 118.700 -0.009 0.000 2.146 204 N HA -0.438 4.260 4.740 -0.072 0.000 0.226 204 N C 0.265 175.767 175.510 -0.013 0.000 1.399 204 N CA 1.709 54.763 53.050 0.007 0.000 0.856 204 N CB -1.820 36.694 38.487 0.044 0.000 1.327 204 N HN 0.889 nan 8.380 nan 0.000 0.636 205 N N -0.802 117.869 118.700 -0.047 0.000 2.735 205 N HA -0.247 4.450 4.740 -0.072 0.000 0.248 205 N C -1.055 174.369 175.510 -0.144 0.000 1.083 205 N CA 0.833 53.813 53.050 -0.116 0.000 0.703 205 N CB -0.712 37.718 38.487 -0.094 0.000 1.005 205 N HN 0.492 nan 8.380 nan 0.000 0.550 206 R N -0.181 120.239 120.500 -0.132 0.000 2.457 206 R HA 0.338 4.635 4.340 -0.072 0.000 0.284 206 R C -0.563 175.536 176.300 -0.334 0.000 1.024 206 R CA -0.259 55.737 56.100 -0.175 0.000 1.025 206 R CB 0.523 30.695 30.300 -0.213 0.000 1.063 206 R HN 0.183 nan 8.270 nan 0.000 0.493 207 W N 1.507 122.620 121.300 -0.312 0.000 2.496 207 W HA 0.317 4.938 4.660 -0.065 0.000 0.327 207 W C -0.584 175.585 176.519 -0.582 0.000 1.086 207 W CA -0.121 57.049 57.345 -0.293 0.000 1.222 207 W CB 0.722 30.026 29.460 -0.259 0.000 1.304 207 W HN 0.391 nan 8.180 nan 0.000 0.547 208 Y N 1.142 121.437 120.300 -0.009 0.000 2.376 208 Y HA 0.223 4.731 4.550 -0.070 0.000 0.340 208 Y C 0.201 176.076 175.900 -0.042 0.000 0.965 208 Y CA -1.293 56.769 58.100 -0.064 0.000 1.078 208 Y CB 1.884 40.311 38.460 -0.054 0.000 1.193 208 Y HN 0.295 nan 8.280 nan 0.000 0.452 209 Q N 3.394 123.229 119.800 0.059 0.000 2.348 209 Q HA 0.131 4.428 4.340 -0.072 0.000 0.251 209 Q C 0.240 176.366 176.000 0.209 0.000 1.113 209 Q CA -0.172 55.685 55.803 0.091 0.000 0.902 209 Q CB 0.495 29.268 28.738 0.059 0.000 1.333 209 Q HN 0.732 nan 8.270 nan 0.000 0.457 210 M N 1.436 121.202 119.600 0.277 0.000 2.435 210 M HA 0.247 4.684 4.480 -0.072 0.000 0.265 210 M C 0.716 177.215 176.300 0.333 0.000 1.104 210 M CA 0.487 55.933 55.300 0.243 0.000 1.140 210 M CB 0.118 32.852 32.600 0.223 0.000 1.372 210 M HN 0.522 nan 8.290 nan 0.000 0.456 211 G N -0.164 108.916 108.800 0.467 0.000 2.692 211 G HA2 0.704 4.621 3.960 -0.072 0.000 0.291 211 G HA3 0.704 4.621 3.960 -0.072 0.000 0.291 211 G C -1.475 173.635 174.900 0.351 0.000 1.423 211 G CA -0.652 44.695 45.100 0.412 0.000 0.843 211 G HN 0.110 nan 8.290 nan 0.000 0.486 212 I N 0.512 121.264 120.570 0.302 0.000 2.474 212 I HA 0.318 4.445 4.170 -0.072 0.000 0.294 212 I C 0.096 176.392 176.117 0.299 0.000 1.005 212 I CA -1.175 60.297 61.300 0.285 0.000 1.113 212 I CB 2.271 40.399 38.000 0.214 0.000 1.289 212 I HN 0.109 nan 8.210 nan 0.000 0.436 213 V N 4.873 124.958 119.914 0.285 0.000 2.529 213 V HA 0.016 4.093 4.120 -0.072 0.000 0.292 213 V C 0.688 176.846 176.094 0.107 0.000 1.028 213 V CA 0.761 63.126 62.300 0.109 0.000 1.074 213 V CB 0.828 32.753 31.823 0.170 0.000 0.958 213 V HN 0.963 nan 8.190 nan 0.000 0.481 214 S N 4.209 119.881 115.700 -0.046 0.000 3.526 214 S HA 0.368 4.795 4.470 -0.072 0.000 0.222 214 S C -0.248 174.420 174.600 0.114 0.000 1.001 214 S CA -0.168 58.123 58.200 0.151 0.000 0.831 214 S CB 0.599 63.915 63.200 0.194 0.000 0.941 214 S HN 0.866 nan 8.310 nan 0.000 0.585 215 W N 0.577 121.801 121.300 -0.126 0.000 3.075 215 W HA 0.694 5.311 4.660 -0.072 0.000 0.334 215 W C -0.645 175.868 176.519 -0.010 0.000 1.243 215 W CA -0.680 56.601 57.345 -0.108 0.000 1.170 215 W CB 0.461 29.842 29.460 -0.132 0.000 1.452 215 W HN 0.559 nan 8.180 nan 0.000 0.572 216 G N 0.812 109.613 108.800 0.001 0.000 2.519 216 G HA2 0.432 4.349 3.960 -0.072 0.000 0.292 216 G HA3 0.432 4.349 3.960 -0.072 0.000 0.292 216 G C -2.011 172.953 174.900 0.106 0.000 1.507 216 G CA -0.875 44.187 45.100 -0.064 0.000 0.806 216 G HN 0.505 nan 8.290 nan 0.000 0.523 220 c N 1.178 119.783 118.600 0.008 0.000 2.887 220 c HA 0.716 5.243 4.570 -0.072 0.000 0.240 220 c C 0.072 174.161 174.090 -0.002 0.000 1.872 220 c CA -0.690 55.642 56.329 0.006 0.000 1.626 220 c CB -1.416 41.106 42.510 0.020 0.000 3.115 220 c HN 0.513 nan 8.230 nan 0.000 0.488 221 R N 0.394 120.862 120.500 -0.054 0.000 2.634 221 R HA 0.261 4.558 4.340 -0.072 0.000 0.263 221 R C -1.976 174.279 176.300 -0.075 0.000 1.060 221 R CA -0.525 55.546 56.100 -0.048 0.000 0.898 221 R CB 0.903 31.183 30.300 -0.033 0.000 1.253 221 R HN 0.124 nan 8.270 nan 0.000 0.461 222 D N 0.236 120.607 120.400 -0.048 0.000 2.414 222 D HA 0.299 4.896 4.640 -0.072 0.000 0.242 222 D C 1.309 177.567 176.300 -0.070 0.000 1.129 222 D CA 1.678 55.649 54.000 -0.048 0.000 0.885 222 D CB 0.541 41.334 40.800 -0.012 0.000 1.198 222 D HN 0.737 nan 8.370 nan 0.000 0.437 223 G N 1.319 110.060 108.800 -0.100 0.000 2.143 223 G HA2 -0.255 3.662 3.960 -0.072 0.000 0.248 223 G HA3 -0.255 3.662 3.960 -0.072 0.000 0.248 223 G C 0.129 174.931 174.900 -0.163 0.000 0.991 223 G CA 0.157 45.218 45.100 -0.064 0.000 0.689 223 G HN 0.427 nan 8.290 nan 0.000 0.522 224 K N -0.860 119.273 120.400 -0.445 0.000 2.426 224 K HA 0.665 4.942 4.320 -0.072 0.000 0.251 224 K C -1.139 174.854 176.600 -1.012 0.000 0.941 224 K CA -0.725 55.296 56.287 -0.443 0.000 0.808 224 K CB 2.070 34.482 32.500 -0.147 0.000 1.265 224 K HN 0.151 nan 8.250 nan 0.000 0.432 225 Y N -1.216 119.051 120.300 -0.054 0.000 2.576 225 Y HA 0.506 5.013 4.550 -0.072 0.000 0.346 225 Y C 0.706 176.412 175.900 -0.323 0.000 1.018 225 Y CA -1.174 56.813 58.100 -0.188 0.000 1.050 225 Y CB 1.798 40.043 38.460 -0.357 0.000 1.280 225 Y HN 0.687 nan 8.280 nan 0.000 0.474 226 G N 0.820 109.502 108.800 -0.198 0.000 2.377 226 G HA2 0.550 4.467 3.960 -0.072 0.000 0.299 226 G HA3 0.550 4.467 3.960 -0.072 0.000 0.299 226 G C -1.686 172.765 174.900 -0.748 0.000 1.150 226 G CA -0.326 44.544 45.100 -0.383 0.000 0.847 226 G HN 0.353 nan 8.290 nan 0.000 0.501 227 F N 0.485 119.854 119.950 -0.968 0.000 2.458 227 F HA 0.554 5.038 4.527 -0.072 0.000 0.336 227 F C -0.525 174.598 175.800 -1.129 0.000 1.114 227 F CA -0.380 57.027 58.000 -0.988 0.000 0.987 227 F CB 2.097 40.164 39.000 -1.554 0.000 1.130 227 F HN 0.329 nan 8.300 nan 0.000 0.458 228 Y N -0.011 119.960 120.300 -0.548 0.000 2.524 228 Y HA 0.423 4.929 4.550 -0.073 0.000 0.344 228 Y C 0.181 175.910 175.900 -0.285 0.000 1.012 228 Y CA -1.541 56.247 58.100 -0.521 0.000 1.068 228 Y CB 1.467 39.220 38.460 -1.178 0.000 1.249 228 Y HN 0.390 nan 8.280 nan 0.000 0.468 229 T N 2.256 116.858 114.554 0.080 0.000 2.853 229 T HA -0.037 4.270 4.350 -0.072 0.000 0.298 229 T C -0.187 174.680 174.700 0.278 0.000 0.978 229 T CA -0.121 62.092 62.100 0.189 0.000 1.152 229 T CB -0.211 68.765 68.868 0.181 0.000 0.914 229 T HN 0.481 nan 8.240 nan 0.000 0.539 230 H N 4.187 123.420 119.070 0.273 0.000 3.157 230 H HA 0.135 4.648 4.556 -0.071 0.000 0.260 230 H C 1.006 176.492 175.328 0.264 0.000 1.232 230 H CA -0.267 56.008 56.048 0.378 0.000 1.488 230 H CB 0.270 30.203 29.762 0.286 0.000 1.548 230 H HN 0.408 nan 8.280 nan 0.000 0.487 231 V N 6.118 126.223 119.914 0.318 0.000 2.332 231 V HA -0.289 3.788 4.120 -0.072 0.000 0.248 231 V C 2.165 178.437 176.094 0.296 0.000 1.055 231 V CA 1.746 64.217 62.300 0.285 0.000 1.038 231 V CB -0.821 31.157 31.823 0.257 0.000 0.651 231 V HN 0.585 nan 8.190 nan 0.000 0.450 232 F N 1.251 121.348 119.950 0.246 0.000 2.134 232 F HA -0.136 4.348 4.527 -0.072 0.000 0.299 232 F C 2.543 178.486 175.800 0.239 0.000 1.097 232 F CA 1.613 59.743 58.000 0.216 0.000 1.264 232 F CB -0.383 38.714 39.000 0.162 0.000 1.001 232 F HN -0.024 nan 8.300 nan 0.000 0.479 233 R N 0.120 120.668 120.500 0.081 0.000 2.193 233 R HA -0.067 4.230 4.340 -0.072 0.000 0.229 233 R C 1.563 177.798 176.300 -0.109 0.000 1.110 233 R CA 1.225 57.227 56.100 -0.164 0.000 0.988 233 R CB -0.427 29.793 30.300 -0.133 0.000 0.871 233 R HN 0.373 nan 8.270 nan 0.000 0.458 234 L N 0.095 121.333 121.223 0.025 0.000 2.769 234 L HA 0.138 4.435 4.340 -0.072 0.000 0.240 234 L C 1.799 178.776 176.870 0.179 0.000 1.163 234 L CA -0.261 54.660 54.840 0.136 0.000 0.962 234 L CB 0.105 42.277 42.059 0.188 0.000 1.258 234 L HN -0.154 nan 8.230 nan 0.000 0.513 235 K N 2.421 122.821 120.400 -0.000 0.000 2.059 235 K HA -0.217 4.061 4.320 -0.072 0.000 0.212 235 K C 1.957 178.553 176.600 -0.006 0.000 1.050 235 K CA 2.044 58.314 56.287 -0.028 0.000 0.927 235 K CB 0.049 32.418 32.500 -0.218 0.000 0.714 235 K HN 0.246 nan 8.250 nan 0.000 0.447 236 K N -1.124 119.264 120.400 -0.019 0.000 2.228 236 K HA -0.084 4.193 4.320 -0.072 0.000 0.202 236 K C 2.086 178.722 176.600 0.060 0.000 1.051 236 K CA 1.253 57.542 56.287 0.003 0.000 0.960 236 K CB -1.430 31.066 32.500 -0.006 0.000 0.743 236 K HN 0.360 nan 8.250 nan 0.000 0.458 237 W N 1.943 123.230 121.300 -0.023 0.000 2.363 237 W HA 0.060 4.677 4.660 -0.073 0.000 0.296 237 W C 1.469 177.952 176.519 -0.060 0.000 1.212 237 W CA 1.120 58.451 57.345 -0.024 0.000 1.260 237 W CB -0.077 29.405 29.460 0.036 0.000 1.131 237 W HN -0.007 nan 8.180 nan 0.000 0.530 238 I N 0.637 121.111 120.570 -0.160 0.000 2.099 238 I HA -0.405 3.722 4.170 -0.072 0.000 0.239 238 I C 2.576 178.429 176.117 -0.439 0.000 1.066 238 I CA 2.038 63.125 61.300 -0.355 0.000 1.324 238 I CB -0.916 37.043 38.000 -0.070 0.000 1.037 238 I HN 0.043 nan 8.210 nan 0.000 0.401 239 Q N 0.581 120.218 119.800 -0.272 0.000 2.084 239 Q HA -0.218 4.080 4.340 -0.072 0.000 0.202 239 Q C 2.253 178.083 176.000 -0.283 0.000 0.978 239 Q CA 1.490 57.150 55.803 -0.239 0.000 0.844 239 Q CB -0.077 28.583 28.738 -0.129 0.000 0.898 239 Q HN 0.402 nan 8.270 nan 0.000 0.426 240 K N 0.154 120.387 120.400 -0.279 0.000 2.001 240 K HA -0.199 4.078 4.320 -0.072 0.000 0.214 240 K C 2.289 178.672 176.600 -0.362 0.000 1.050 240 K CA 1.863 57.984 56.287 -0.277 0.000 0.934 240 K CB -0.790 31.580 32.500 -0.217 0.000 0.718 240 K HN 0.260 nan 8.250 nan 0.000 0.443 241 V N 0.756 120.361 119.914 -0.515 0.000 2.392 241 V HA -0.232 3.846 4.120 -0.072 0.000 0.249 241 V C 1.973 177.886 176.094 -0.302 0.000 1.059 241 V CA 1.656 63.733 62.300 -0.372 0.000 1.051 241 V CB -0.438 30.885 31.823 -0.833 0.000 0.658 241 V HN 0.279 nan 8.190 nan 0.000 0.455 242 I N 0.285 120.508 120.570 -0.579 0.000 2.353 242 I HA -0.108 4.020 4.170 -0.072 0.000 0.248 242 I C 2.334 178.317 176.117 -0.223 0.000 1.119 242 I CA 1.817 62.778 61.300 -0.565 0.000 1.417 242 I CB -0.478 37.052 38.000 -0.784 0.000 1.078 242 I HN 0.361 nan 8.210 nan 0.000 0.421 243 D N 0.359 120.610 120.400 -0.248 0.000 2.107 243 D HA -0.157 4.440 4.640 -0.072 0.000 0.204 243 D C 2.151 178.311 176.300 -0.233 0.000 0.978 243 D CA 0.989 54.880 54.000 -0.181 0.000 0.852 243 D CB -0.417 40.283 40.800 -0.167 0.000 1.008 243 D HN 0.063 nan 8.370 nan 0.000 0.458 244 Q N -0.814 118.761 119.800 -0.374 0.000 2.197 244 Q HA -0.085 4.213 4.340 -0.072 0.000 0.207 244 Q C 1.224 176.756 176.000 -0.779 0.000 0.984 244 Q CA 1.327 56.710 55.803 -0.700 0.000 0.869 244 Q CB -0.134 27.929 28.738 -1.125 0.000 0.906 244 Q HN 0.379 nan 8.270 nan 0.000 0.426 245 F N -3.297 116.587 119.950 -0.110 0.000 2.834 245 F HA 0.428 4.912 4.527 -0.071 0.000 0.332 245 F C 1.047 176.938 175.800 0.153 0.000 1.056 245 F CA 0.071 58.084 58.000 0.022 0.000 1.178 245 F CB 0.589 39.576 39.000 -0.020 0.000 1.037 245 F HN -0.018 nan 8.300 nan 0.000 0.580 246 G N -0.193 108.819 108.800 0.354 0.000 3.243 246 G HA2 0.592 4.509 3.960 -0.072 0.000 0.248 246 G HA3 0.592 4.509 3.960 -0.072 0.000 0.248 246 G C -0.914 174.168 174.900 0.303 0.000 1.267 246 G CA -0.144 45.225 45.100 0.449 0.000 0.906 246 G HN 0.162 nan 8.290 nan 0.000 0.592 247 E N 0.000 120.438 120.200 0.397 0.000 2.725 247 E HA 0.000 4.307 4.350 -0.072 0.000 0.291 247 E CA 0.000 56.545 56.400 0.241 0.000 0.976 247 E CB 0.000 29.824 29.700 0.207 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440