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 2a8s_1_A DATA FIRST_RESID 18 DATA SEQUENCE PRNISREESL QLEGYKHACH ALLHAPSQAK LFDRVPIRRV LLMMMRFDGR DATA SEQUENCE LGFPGGFVDT RDISLEEGLK RELEEELGPA LATVEVTEDD YRSSQVREHP DATA SEQUENCE QKXVTHFYIK ELKLEEIERI EAEAVNAKDH GLEVMGLIRV PLYTLRDRVG DATA SEQUENCE GLPAFLXNNF IGNSKSQLLY ALRSLKLLRE DQIQEVLKAS HR 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 18 P HA 0.000 nan 4.420 nan 0.000 0.216 18 P C 0.000 177.286 177.300 -0.024 0.000 1.155 18 P CA 0.000 63.084 63.100 -0.027 0.000 0.800 18 P CB 0.000 31.678 31.700 -0.037 0.000 0.726 19 R N -0.111 120.376 120.500 -0.021 0.000 2.725 19 R HA 0.938 5.279 4.340 0.001 0.000 0.277 19 R C 0.193 176.485 176.300 -0.013 0.000 0.987 19 R CA 0.181 56.273 56.100 -0.014 0.000 0.901 19 R CB 0.187 30.484 30.300 -0.006 0.000 1.207 19 R HN 1.762 nan 8.270 nan 0.000 0.463 20 N N 1.070 119.766 118.700 -0.006 0.000 2.452 20 N HA 0.564 5.305 4.740 0.001 0.000 0.266 20 N C -0.127 175.394 175.510 0.018 0.000 1.175 20 N CA 0.349 53.400 53.050 0.001 0.000 0.945 20 N CB 0.678 39.170 38.487 0.008 0.000 1.063 20 N HN 0.797 nan 8.380 nan 0.000 0.472 21 I N 0.563 121.151 120.570 0.031 0.000 2.785 21 I HA 0.525 4.695 4.170 0.001 0.000 0.302 21 I C 0.553 176.727 176.117 0.095 0.000 1.069 21 I CA -0.704 60.628 61.300 0.055 0.000 1.045 21 I CB 2.136 40.167 38.000 0.052 0.000 1.236 21 I HN 0.671 nan 8.210 nan 0.000 0.429 22 S N 5.021 120.781 115.700 0.099 0.000 2.617 22 S HA 0.287 4.757 4.470 0.001 0.000 0.269 22 S C 0.954 175.637 174.600 0.137 0.000 1.292 22 S CA -0.455 57.821 58.200 0.127 0.000 1.010 22 S CB 1.714 64.966 63.200 0.086 0.000 0.944 22 S HN 0.820 nan 8.310 nan 0.000 0.536 23 R N 1.339 121.910 120.500 0.118 0.000 2.080 23 R HA -0.111 4.230 4.340 0.001 0.000 0.236 23 R C 2.509 178.787 176.300 -0.036 0.000 1.137 23 R CA 2.649 58.721 56.100 -0.047 0.000 0.943 23 R CB -1.593 28.433 30.300 -0.457 0.000 0.846 23 R HN 0.894 nan 8.270 nan 0.000 0.431 24 E N 0.873 121.054 120.200 -0.032 0.000 2.160 24 E HA -0.251 4.099 4.350 0.001 0.000 0.195 24 E C 1.858 178.466 176.600 0.013 0.000 0.991 24 E CA 1.689 58.076 56.400 -0.022 0.000 0.810 24 E CB -0.681 29.012 29.700 -0.012 0.000 0.742 24 E HN 0.790 nan 8.360 nan 0.000 0.466 25 E N -0.697 119.528 120.200 0.041 0.000 2.086 25 E HA -0.013 4.338 4.350 0.001 0.000 0.190 25 E C 2.707 179.360 176.600 0.089 0.000 0.975 25 E CA 0.990 57.423 56.400 0.056 0.000 0.813 25 E CB -0.214 29.519 29.700 0.054 0.000 0.768 25 E HN 0.511 nan 8.360 nan 0.000 0.457 26 S N 1.241 117.020 115.700 0.133 0.000 2.370 26 S HA -0.188 4.283 4.470 0.001 0.000 0.226 26 S C 2.309 177.087 174.600 0.295 0.000 1.033 26 S CA 2.065 60.405 58.200 0.233 0.000 1.011 26 S CB -1.247 62.162 63.200 0.348 0.000 0.852 26 S HN 0.259 nan 8.310 nan 0.000 0.457 27 L N -0.287 121.028 121.223 0.154 0.000 2.275 27 L HA 0.368 4.708 4.340 0.001 0.000 0.215 27 L C 2.641 179.564 176.870 0.088 0.000 1.119 27 L CA 2.270 57.142 54.840 0.052 0.000 0.790 27 L CB -2.253 39.760 42.059 -0.077 0.000 0.919 27 L HN 0.836 nan 8.230 nan 0.000 0.443 28 Q N -0.812 119.037 119.800 0.082 0.000 2.280 28 Q HA 0.662 5.003 4.340 0.001 0.000 0.202 28 Q C 0.880 176.927 176.000 0.077 0.000 0.903 28 Q CA 0.693 56.535 55.803 0.064 0.000 0.948 28 Q CB -1.556 27.205 28.738 0.039 0.000 1.058 28 Q HN 1.625 nan 8.270 nan 0.000 0.493 29 L N -0.346 120.946 121.223 0.114 0.000 2.452 29 L HA 0.828 5.168 4.340 0.001 0.000 0.267 29 L C 0.594 177.509 176.870 0.076 0.000 1.188 29 L CA -0.157 54.735 54.840 0.086 0.000 0.821 29 L CB -0.246 41.860 42.059 0.080 0.000 1.102 29 L HN 0.675 nan 8.230 nan 0.000 0.470 30 E N 1.220 121.447 120.200 0.045 0.000 2.035 30 E HA 0.571 4.922 4.350 0.001 0.000 0.271 30 E C 1.248 177.863 176.600 0.025 0.000 0.953 30 E CA 0.192 56.614 56.400 0.036 0.000 0.777 30 E CB 0.392 30.108 29.700 0.026 0.000 1.104 30 E HN 2.754 nan 8.360 nan 0.000 0.408 31 G N -0.185 108.634 108.800 0.031 0.000 2.399 31 G HA2 -0.034 3.926 3.960 0.001 0.000 0.216 31 G HA3 -0.034 3.926 3.960 0.001 0.000 0.216 31 G C 1.106 176.007 174.900 0.001 0.000 1.096 31 G CA 0.189 45.299 45.100 0.017 0.000 0.650 31 G HN 2.086 nan 8.290 nan 0.000 0.512 32 Y N 1.325 121.611 120.300 -0.022 0.000 2.788 32 Y HA 0.529 5.079 4.550 0.001 0.000 0.341 32 Y C 0.947 176.783 175.900 -0.107 0.000 1.258 32 Y CA 1.094 59.156 58.100 -0.064 0.000 1.503 32 Y CB -0.474 37.931 38.460 -0.092 0.000 1.325 32 Y HN 1.586 nan 8.280 nan 0.000 0.614 33 K N 3.447 123.814 120.400 -0.054 0.000 2.218 33 K HA 0.474 4.794 4.320 0.001 0.000 0.276 33 K C -0.397 176.216 176.600 0.022 0.000 1.022 33 K CA -0.172 56.134 56.287 0.031 0.000 0.946 33 K CB 0.153 32.711 32.500 0.096 0.000 1.000 33 K HN 0.973 nan 8.250 nan 0.000 0.468 34 H N -0.267 118.961 119.070 0.263 0.000 2.499 34 H HA 0.729 5.286 4.556 0.001 0.000 0.340 34 H C -0.599 174.928 175.328 0.331 0.000 1.148 34 H CA -0.216 56.005 56.048 0.289 0.000 1.215 34 H CB 2.020 31.949 29.762 0.278 0.000 1.529 34 H HN 0.876 nan 8.280 nan 0.000 0.510 35 A N 1.769 124.827 122.820 0.398 0.000 2.515 35 A HA 0.563 4.884 4.320 0.001 0.000 0.298 35 A C -1.028 176.705 177.584 0.248 0.000 1.059 35 A CA -0.462 51.693 52.037 0.197 0.000 0.698 35 A CB 1.087 20.087 19.000 0.001 0.000 1.289 35 A HN 0.698 nan 8.150 nan 0.000 0.404 36 C N 0.909 120.213 119.300 0.006 0.000 2.498 36 C HA 0.873 5.334 4.460 0.001 0.000 0.316 36 C C -0.444 174.371 174.990 -0.291 0.000 1.209 36 C CA -0.271 58.781 59.018 0.056 0.000 1.518 36 C CB 0.649 28.393 27.740 0.007 0.000 2.147 36 C HN 1.005 nan 8.230 nan 0.000 0.483 37 H N 0.270 119.495 119.070 0.259 0.000 2.930 37 H HA 0.724 5.280 4.556 0.001 0.000 0.371 37 H C -0.467 174.989 175.328 0.214 0.000 1.169 37 H CA -0.121 56.072 56.048 0.241 0.000 1.157 37 H CB 1.590 31.544 29.762 0.320 0.000 1.789 37 H HN 0.881 nan 8.280 nan 0.000 0.547 38 A N 2.016 124.980 122.820 0.242 0.000 2.374 38 A HA 0.530 4.850 4.320 0.001 0.000 0.305 38 A C -1.551 176.049 177.584 0.027 0.000 1.053 38 A CA -0.649 51.405 52.037 0.028 0.000 0.726 38 A CB 0.990 19.995 19.000 0.008 0.000 1.229 38 A HN 0.528 nan 8.150 nan 0.000 0.431 39 L N 3.502 124.592 121.223 -0.221 0.000 2.260 39 L HA 0.594 4.935 4.340 0.001 0.000 0.289 39 L C -1.039 175.909 176.870 0.131 0.000 1.057 39 L CA 0.004 54.856 54.840 0.020 0.000 0.811 39 L CB 0.243 42.270 42.059 -0.053 0.000 1.184 39 L HN 0.573 nan 8.230 nan 0.000 0.429 40 L N 6.472 127.822 121.223 0.212 0.000 2.282 40 L HA 0.573 4.913 4.340 0.001 0.000 0.288 40 L C -0.695 176.310 176.870 0.225 0.000 1.033 40 L CA -0.703 54.237 54.840 0.168 0.000 0.807 40 L CB 1.093 43.219 42.059 0.111 0.000 1.209 40 L HN 0.841 nan 8.230 nan 0.000 0.423 41 H N 1.670 120.771 119.070 0.051 0.000 3.016 41 H HA 0.905 5.461 4.556 0.001 0.000 0.362 41 H C -1.492 173.854 175.328 0.030 0.000 1.233 41 H CA -0.921 55.156 56.048 0.048 0.000 1.124 41 H CB 1.929 31.723 29.762 0.053 0.000 1.850 41 H HN 0.670 nan 8.280 nan 0.000 0.549 42 A N 2.314 125.144 122.820 0.018 0.000 2.547 42 A HA 0.556 4.877 4.320 0.001 0.000 0.297 42 A C -3.112 174.498 177.584 0.042 0.000 1.056 42 A CA -1.786 50.228 52.037 -0.037 0.000 0.688 42 A CB 1.328 20.304 19.000 -0.040 0.000 1.282 42 A HN 0.625 nan 8.150 nan 0.000 0.400 43 P HA 0.331 nan 4.420 nan 0.000 0.270 43 P C -0.210 177.108 177.300 0.029 0.000 1.223 43 P CA 0.131 63.258 63.100 0.045 0.000 0.785 43 P CB 1.343 33.062 31.700 0.031 0.000 0.923 44 S N 0.505 116.223 115.700 0.030 0.000 2.543 44 S HA 0.200 4.670 4.470 0.001 0.000 0.271 44 S C 0.307 174.915 174.600 0.014 0.000 1.148 44 S CA -0.577 57.635 58.200 0.020 0.000 0.914 44 S CB 1.006 64.220 63.200 0.022 0.000 1.096 44 S HN 0.238 nan 8.310 nan 0.000 0.471 45 Q N 1.890 121.694 119.800 0.007 0.000 2.360 45 Q HA 0.335 4.675 4.340 0.001 0.000 0.202 45 Q C 0.836 176.832 176.000 -0.006 0.000 0.915 45 Q CA 0.269 56.073 55.803 0.002 0.000 0.943 45 Q CB -0.103 28.635 28.738 0.001 0.000 1.064 45 Q HN 0.717 nan 8.270 nan 0.000 0.511 46 A N 1.624 124.438 122.820 -0.009 0.000 2.445 46 A HA 0.297 4.617 4.320 0.001 0.000 0.242 46 A C -0.073 177.485 177.584 -0.043 0.000 1.075 46 A CA 0.051 52.074 52.037 -0.024 0.000 0.777 46 A CB 0.372 19.357 19.000 -0.025 0.000 1.013 46 A HN 0.063 nan 8.150 nan 0.000 0.493 47 K N 1.248 121.610 120.400 -0.064 0.000 2.376 47 K HA 0.400 4.721 4.320 0.001 0.000 0.257 47 K C -1.220 175.280 176.600 -0.166 0.000 0.939 47 K CA -0.769 55.459 56.287 -0.098 0.000 0.809 47 K CB 2.023 34.487 32.500 -0.060 0.000 1.121 47 K HN 0.551 nan 8.250 nan 0.000 0.425 48 L N 4.316 125.361 121.223 -0.298 0.000 2.455 48 L HA 0.153 4.493 4.340 0.001 0.000 0.272 48 L C -0.178 176.449 176.870 -0.405 0.000 1.174 48 L CA 0.797 55.313 54.840 -0.539 0.000 0.869 48 L CB -0.713 40.845 42.059 -0.835 0.000 1.130 48 L HN 0.766 nan 8.230 nan 0.000 0.474 49 F N 3.267 123.167 119.950 -0.084 0.000 3.100 49 F HA -0.321 4.206 4.527 -0.000 0.000 0.284 49 F C 0.916 176.684 175.800 -0.053 0.000 0.875 49 F CA 0.538 58.501 58.000 -0.061 0.000 1.039 49 F CB -1.852 37.109 39.000 -0.066 0.000 1.111 49 F HN 0.705 nan 8.300 nan 0.000 0.575 50 D N -1.125 119.306 120.400 0.053 0.000 2.955 50 D HA -0.249 4.391 4.640 0.001 0.000 0.226 50 D C 1.258 177.572 176.300 0.023 0.000 1.178 50 D CA 1.551 55.565 54.000 0.024 0.000 0.808 50 D CB -0.786 40.035 40.800 0.035 0.000 1.099 50 D HN 0.752 nan 8.370 nan 0.000 0.421 51 R N -0.974 119.538 120.500 0.021 0.000 2.756 51 R HA 0.179 4.520 4.340 0.001 0.000 0.170 51 R C 0.003 176.288 176.300 -0.024 0.000 0.800 51 R CA 0.093 56.205 56.100 0.021 0.000 1.052 51 R CB 0.961 31.306 30.300 0.074 0.000 1.437 51 R HN -0.016 nan 8.270 nan 0.000 0.607 52 V N 4.661 124.523 119.914 -0.086 0.000 2.368 52 V HA 0.317 4.437 4.120 0.001 0.000 0.266 52 V C -2.367 173.614 176.094 -0.188 0.000 1.045 52 V CA -1.849 60.349 62.300 -0.170 0.000 0.899 52 V CB 1.123 32.731 31.823 -0.358 0.000 1.006 52 V HN 0.160 nan 8.190 nan 0.000 0.470 53 P HA 0.156 nan 4.420 nan 0.000 0.267 53 P C 0.931 178.238 177.300 0.011 0.000 1.205 53 P CA -0.155 62.924 63.100 -0.035 0.000 0.765 53 P CB 0.644 32.346 31.700 0.004 0.000 0.828 54 I N 2.950 123.531 120.570 0.019 0.000 2.315 54 I HA -0.172 3.999 4.170 0.001 0.000 0.248 54 I C 1.853 178.027 176.117 0.095 0.000 1.117 54 I CA 1.240 62.601 61.300 0.102 0.000 1.404 54 I CB -1.132 36.900 38.000 0.053 0.000 1.071 54 I HN 0.616 nan 8.210 nan 0.000 0.419 55 R N -0.553 119.981 120.500 0.057 0.000 1.384 55 R HA -0.253 4.088 4.340 0.001 0.000 0.053 55 R C 1.028 177.358 176.300 0.050 0.000 0.951 55 R CA 2.060 58.189 56.100 0.049 0.000 1.970 55 R CB -1.010 29.321 30.300 0.052 0.000 0.294 55 R HN 0.310 nan 8.270 nan 0.000 0.723 56 R N 0.433 120.966 120.500 0.056 0.000 2.604 56 R HA 0.447 4.787 4.340 0.001 0.000 0.270 56 R C -1.597 174.741 176.300 0.063 0.000 1.052 56 R CA -0.496 55.646 56.100 0.071 0.000 0.902 56 R CB 2.413 32.764 30.300 0.086 0.000 1.233 56 R HN -0.018 nan 8.270 nan 0.000 0.455 57 V N 5.264 125.224 119.914 0.077 0.000 2.383 57 V HA 0.413 4.533 4.120 0.001 0.000 0.275 57 V C -0.676 175.486 176.094 0.114 0.000 1.036 57 V CA -0.566 61.775 62.300 0.068 0.000 0.889 57 V CB 1.178 33.033 31.823 0.053 0.000 0.985 57 V HN 0.483 nan 8.190 nan 0.000 0.459 58 L N 6.230 127.509 121.223 0.093 0.000 2.341 58 L HA 0.569 4.909 4.340 0.001 0.000 0.278 58 L C -0.312 176.640 176.870 0.137 0.000 1.005 58 L CA -0.076 54.854 54.840 0.150 0.000 0.818 58 L CB 1.778 43.914 42.059 0.129 0.000 1.259 58 L HN 0.424 nan 8.230 nan 0.000 0.418 59 L N 4.014 125.355 121.223 0.196 0.000 2.289 59 L HA 0.634 4.974 4.340 0.001 0.000 0.285 59 L C -0.093 176.907 176.870 0.216 0.000 1.049 59 L CA -0.139 54.804 54.840 0.172 0.000 0.804 59 L CB 1.388 43.541 42.059 0.157 0.000 1.195 59 L HN 0.640 nan 8.230 nan 0.000 0.428 60 M N 3.810 123.480 119.600 0.117 0.000 2.791 60 M HA 0.646 5.127 4.480 0.001 0.000 0.286 60 M C -0.774 175.549 176.300 0.039 0.000 1.238 60 M CA -0.761 54.557 55.300 0.028 0.000 0.762 60 M CB 2.745 35.292 32.600 -0.087 0.000 1.758 60 M HN 0.577 nan 8.290 nan 0.000 0.447 61 M N 0.641 120.234 119.600 -0.011 0.000 2.531 61 M HA 0.662 5.143 4.480 0.001 0.000 0.286 61 M C -1.485 174.784 176.300 -0.053 0.000 1.232 61 M CA -0.927 54.377 55.300 0.007 0.000 0.877 61 M CB 2.412 35.043 32.600 0.053 0.000 1.726 61 M HN 0.623 nan 8.290 nan 0.000 0.463 62 M N 2.703 122.277 119.600 -0.043 0.000 2.146 62 M HA 0.466 4.946 4.480 0.001 0.000 0.357 62 M C -0.884 175.383 176.300 -0.055 0.000 1.261 62 M CA 0.408 55.657 55.300 -0.085 0.000 1.106 62 M CB 0.597 33.153 32.600 -0.074 0.000 1.612 62 M HN 0.771 nan 8.290 nan 0.000 0.470 63 R N 3.689 124.127 120.500 -0.103 0.000 2.553 63 R HA 0.363 4.704 4.340 0.001 0.000 0.263 63 R C 0.854 177.096 176.300 -0.096 0.000 1.066 63 R CA -0.310 55.747 56.100 -0.071 0.000 1.135 63 R CB 0.234 30.413 30.300 -0.202 0.000 1.148 63 R HN 0.836 nan 8.270 nan 0.000 0.558 64 F N 0.459 120.392 119.950 -0.029 0.000 2.236 64 F HA -0.192 4.335 4.527 0.001 0.000 0.302 64 F C 1.123 176.905 175.800 -0.029 0.000 1.073 64 F CA 1.233 59.216 58.000 -0.028 0.000 1.336 64 F CB -0.489 38.505 39.000 -0.011 0.000 1.040 64 F HN 0.515 nan 8.300 nan 0.000 0.507 65 D N -0.856 118.978 120.400 -0.944 0.000 2.328 65 D HA 0.209 4.850 4.640 0.001 0.000 0.226 65 D C 1.857 177.956 176.300 -0.334 0.000 1.066 65 D CA 0.423 54.029 54.000 -0.658 0.000 0.861 65 D CB -0.261 40.018 40.800 -0.870 0.000 0.912 65 D HN 0.532 nan 8.370 nan 0.000 0.521 66 G N 0.066 108.707 108.800 -0.265 0.000 2.159 66 G HA2 -0.315 3.645 3.960 0.001 0.000 0.256 66 G HA3 -0.315 3.645 3.960 0.001 0.000 0.256 66 G C 0.239 175.004 174.900 -0.224 0.000 0.977 66 G CA -0.026 44.959 45.100 -0.192 0.000 0.652 66 G HN 0.486 nan 8.290 nan 0.000 0.531 67 R N -0.680 119.657 120.500 -0.270 0.000 2.787 67 R HA 0.737 5.078 4.340 0.001 0.000 0.271 67 R C 0.456 176.569 176.300 -0.313 0.000 0.993 67 R CA -0.932 54.994 56.100 -0.290 0.000 0.993 67 R CB 1.196 31.343 30.300 -0.255 0.000 1.155 67 R HN 0.162 nan 8.270 nan 0.000 0.486 68 L N 0.853 121.817 121.223 -0.432 0.000 2.395 68 L HA 0.570 4.910 4.340 0.001 0.000 0.269 68 L C 0.724 177.413 176.870 -0.302 0.000 1.133 68 L CA -0.090 54.486 54.840 -0.439 0.000 0.812 68 L CB 1.250 42.837 42.059 -0.786 0.000 1.125 68 L HN 0.826 nan 8.230 nan 0.000 0.452 69 G N 1.246 109.899 108.800 -0.245 0.000 2.600 69 G HA2 0.528 4.489 3.960 0.001 0.000 0.293 69 G HA3 0.528 4.489 3.960 0.001 0.000 0.293 69 G C -1.670 173.072 174.900 -0.263 0.000 1.408 69 G CA -0.644 44.318 45.100 -0.230 0.000 0.782 69 G HN 0.240 nan 8.290 nan 0.000 0.482 70 F N 1.357 121.340 119.950 0.055 0.000 2.377 70 F HA 0.498 5.025 4.527 0.000 0.000 0.328 70 F C -1.395 174.548 175.800 0.239 0.000 1.094 70 F CA -1.686 56.418 58.000 0.174 0.000 1.093 70 F CB 1.789 40.955 39.000 0.277 0.000 1.214 70 F HN 0.121 nan 8.300 nan 0.000 0.518 71 P HA 0.381 nan 4.420 nan 0.000 0.272 71 P C 0.017 177.531 177.300 0.356 0.000 1.223 71 P CA 0.187 63.479 63.100 0.320 0.000 0.784 71 P CB 1.181 33.013 31.700 0.219 0.000 0.923 72 G N -0.212 108.723 108.800 0.225 0.000 2.270 72 G HA2 0.460 4.420 3.960 0.001 0.000 0.268 72 G HA3 0.460 4.420 3.960 0.001 0.000 0.268 72 G C -0.581 174.232 174.900 -0.144 0.000 1.312 72 G CA 0.349 45.427 45.100 -0.036 0.000 1.050 72 G HN 0.920 nan 8.290 nan 0.000 0.474 73 G N -2.071 106.434 108.800 -0.493 0.000 2.368 73 G HA2 0.525 4.485 3.960 0.001 0.000 0.269 73 G HA3 0.525 4.485 3.960 0.001 0.000 0.269 73 G C -1.043 173.746 174.900 -0.184 0.000 1.291 73 G CA -0.115 44.805 45.100 -0.299 0.000 0.903 73 G HN 1.254 nan 8.290 nan 0.000 0.483 74 F N 0.885 120.859 119.950 0.041 0.000 2.569 74 F HA 0.389 4.917 4.527 0.001 0.000 0.395 74 F C 1.371 177.199 175.800 0.046 0.000 1.028 74 F CA 0.891 58.932 58.000 0.069 0.000 1.158 74 F CB 0.387 39.432 39.000 0.075 0.000 1.023 74 F HN 0.610 nan 8.300 nan 0.000 0.547 75 V N 4.915 124.989 119.914 0.268 0.000 2.322 75 V HA 0.161 4.281 4.120 0.001 0.000 0.258 75 V C 0.309 176.499 176.094 0.161 0.000 1.074 75 V CA -1.076 61.319 62.300 0.159 0.000 0.909 75 V CB -0.336 31.558 31.823 0.119 0.000 1.090 75 V HN 0.669 nan 8.190 nan 0.000 0.486 76 D N 3.239 123.707 120.400 0.114 0.000 3.030 76 D HA -0.147 4.494 4.640 0.001 0.000 0.281 76 D C 1.141 177.476 176.300 0.058 0.000 1.522 76 D CA 1.005 55.050 54.000 0.074 0.000 1.219 76 D CB 0.466 41.292 40.800 0.042 0.000 1.176 76 D HN 0.581 nan 8.370 nan 0.000 0.603 77 T N 1.115 115.721 114.554 0.088 0.000 2.803 77 T HA -0.218 4.133 4.350 0.001 0.000 0.269 77 T C 1.977 176.690 174.700 0.023 0.000 1.052 77 T CA 2.187 64.329 62.100 0.070 0.000 1.136 77 T CB 0.014 68.991 68.868 0.182 0.000 0.864 77 T HN 0.629 nan 8.240 nan 0.000 0.467 78 R N 0.294 120.809 120.500 0.026 0.000 2.334 78 R HA 0.318 4.659 4.340 0.001 0.000 0.216 78 R C 1.312 177.613 176.300 0.001 0.000 0.905 78 R CA 0.737 56.843 56.100 0.010 0.000 1.064 78 R CB -0.663 29.646 30.300 0.014 0.000 1.046 78 R HN 0.522 nan 8.270 nan 0.000 0.508 79 D N -0.286 120.115 120.400 0.001 0.000 1.821 79 D HA 0.406 5.046 4.640 0.001 0.000 0.307 79 D C 1.504 177.797 176.300 -0.013 0.000 1.054 79 D CA 1.801 55.799 54.000 -0.004 0.000 0.832 79 D CB -0.034 40.766 40.800 -0.000 0.000 1.150 79 D HN 0.356 nan 8.370 nan 0.000 0.407 80 I N -0.679 119.880 120.570 -0.018 0.000 4.011 80 I HA 0.514 4.685 4.170 0.001 0.000 0.258 80 I C 0.912 177.005 176.117 -0.040 0.000 1.393 80 I CA -0.459 60.825 61.300 -0.027 0.000 1.045 80 I CB -0.153 37.831 38.000 -0.026 0.000 1.523 80 I HN 0.357 nan 8.210 nan 0.000 0.613 81 S N -0.179 115.492 115.700 -0.048 0.000 2.580 81 S HA 0.290 4.760 4.470 0.001 0.000 0.266 81 S C 1.069 175.621 174.600 -0.080 0.000 1.354 81 S CA 0.185 58.345 58.200 -0.067 0.000 1.008 81 S CB 0.164 63.329 63.200 -0.059 0.000 0.898 81 S HN 0.787 nan 8.310 nan 0.000 0.555 82 L N 0.336 121.492 121.223 -0.112 0.000 2.187 82 L HA -0.137 4.204 4.340 0.001 0.000 0.213 82 L C 2.570 179.378 176.870 -0.102 0.000 1.100 82 L CA 1.590 56.358 54.840 -0.121 0.000 0.765 82 L CB -0.718 41.219 42.059 -0.202 0.000 0.904 82 L HN 0.717 nan 8.230 nan 0.000 0.437 83 E N -0.188 119.963 120.200 -0.081 0.000 2.072 83 E HA -0.217 4.134 4.350 0.001 0.000 0.190 83 E C 1.990 178.517 176.600 -0.120 0.000 0.982 83 E CA 0.792 57.123 56.400 -0.115 0.000 0.803 83 E CB -0.018 29.660 29.700 -0.037 0.000 0.755 83 E HN 0.250 nan 8.360 nan 0.000 0.453 84 E N -0.067 120.086 120.200 -0.079 0.000 2.106 84 E HA -0.081 4.269 4.350 0.001 0.000 0.192 84 E C 2.004 178.566 176.600 -0.063 0.000 0.984 84 E CA 1.370 57.733 56.400 -0.062 0.000 0.806 84 E CB -0.603 29.071 29.700 -0.043 0.000 0.750 84 E HN 0.272 nan 8.360 nan 0.000 0.458 85 G N 0.773 109.535 108.800 -0.063 0.000 2.459 85 G HA2 -0.271 3.689 3.960 0.001 0.000 0.217 85 G HA3 -0.271 3.689 3.960 0.001 0.000 0.217 85 G C 1.519 176.376 174.900 -0.071 0.000 1.183 85 G CA 0.991 46.063 45.100 -0.046 0.000 0.776 85 G HN 0.350 nan 8.290 nan 0.000 0.552 86 L N 0.730 121.874 121.223 -0.132 0.000 2.017 86 L HA 0.042 4.382 4.340 0.001 0.000 0.208 86 L C 2.652 179.438 176.870 -0.139 0.000 1.073 86 L CA 2.549 57.277 54.840 -0.187 0.000 0.745 86 L CB -0.554 41.276 42.059 -0.381 0.000 0.894 86 L HN 0.224 nan 8.230 nan 0.000 0.432 87 K N -0.738 119.585 120.400 -0.128 0.000 2.074 87 K HA -0.262 4.058 4.320 0.001 0.000 0.209 87 K C 2.453 179.023 176.600 -0.049 0.000 1.048 87 K CA 1.761 57.998 56.287 -0.083 0.000 0.926 87 K CB -0.172 32.286 32.500 -0.070 0.000 0.713 87 K HN 0.326 nan 8.250 nan 0.000 0.444 88 R N 0.480 120.955 120.500 -0.042 0.000 2.062 88 R HA -0.116 4.224 4.340 0.001 0.000 0.231 88 R C 2.050 178.344 176.300 -0.010 0.000 1.136 88 R CA 1.474 57.562 56.100 -0.020 0.000 0.948 88 R CB -0.062 30.230 30.300 -0.014 0.000 0.845 88 R HN 0.193 nan 8.270 nan 0.000 0.430 89 E N 0.876 121.066 120.200 -0.015 0.000 2.097 89 E HA -0.232 4.118 4.350 0.001 0.000 0.196 89 E C 2.111 178.718 176.600 0.011 0.000 1.000 89 E CA 1.122 57.522 56.400 -0.000 0.000 0.804 89 E CB -0.267 29.420 29.700 -0.023 0.000 0.740 89 E HN 0.409 nan 8.360 nan 0.000 0.454 90 L N 0.398 121.617 121.223 -0.006 0.000 2.042 90 L HA -0.216 4.124 4.340 0.001 0.000 0.210 90 L C 2.646 179.529 176.870 0.021 0.000 1.076 90 L CA 1.554 56.401 54.840 0.012 0.000 0.749 90 L CB -0.360 41.691 42.059 -0.012 0.000 0.893 90 L HN 0.177 nan 8.230 nan 0.000 0.432 91 E N 0.139 120.345 120.200 0.009 0.000 2.107 91 E HA -0.248 4.103 4.350 0.001 0.000 0.191 91 E C 2.052 178.666 176.600 0.023 0.000 0.982 91 E CA 0.908 57.316 56.400 0.013 0.000 0.809 91 E CB 0.128 29.830 29.700 0.004 0.000 0.756 91 E HN 0.382 nan 8.360 nan 0.000 0.459 92 E N 0.015 120.230 120.200 0.024 0.000 2.110 92 E HA -0.201 4.149 4.350 0.001 0.000 0.193 92 E C 1.628 178.257 176.600 0.048 0.000 0.988 92 E CA 1.387 57.806 56.400 0.032 0.000 0.804 92 E CB 0.185 29.903 29.700 0.029 0.000 0.745 92 E HN 0.324 nan 8.360 nan 0.000 0.458 93 E N -0.799 119.436 120.200 0.059 0.000 2.290 93 E HA 0.043 4.393 4.350 0.001 0.000 0.197 93 E C 1.955 178.608 176.600 0.089 0.000 0.948 93 E CA 0.121 56.571 56.400 0.082 0.000 0.895 93 E CB 0.439 30.199 29.700 0.101 0.000 0.865 93 E HN 0.240 nan 8.360 nan 0.000 0.486 94 L N -0.514 120.752 121.223 0.072 0.000 2.286 94 L HA 0.275 4.615 4.340 0.001 0.000 0.203 94 L C 1.207 178.105 176.870 0.047 0.000 1.068 94 L CA 0.572 55.452 54.840 0.067 0.000 0.811 94 L CB 0.327 42.423 42.059 0.062 0.000 0.989 94 L HN 0.186 nan 8.230 nan 0.000 0.467 95 G N -0.528 108.294 108.800 0.036 0.000 2.280 95 G HA2 -0.110 3.850 3.960 0.001 0.000 0.277 95 G HA3 -0.110 3.850 3.960 0.001 0.000 0.277 95 G C -2.500 172.408 174.900 0.013 0.000 1.288 95 G CA -0.122 44.992 45.100 0.023 0.000 1.075 95 G HN -0.161 nan 8.290 nan 0.000 0.480 96 P HA 0.068 nan 4.420 nan 0.000 0.217 96 P C 2.099 179.399 177.300 0.001 0.000 1.154 96 P CA 2.635 65.737 63.100 0.003 0.000 0.841 96 P CB -0.290 31.409 31.700 -0.001 0.000 0.788 97 A N 0.587 123.407 122.820 0.001 0.000 2.042 97 A HA -0.171 4.149 4.320 0.001 0.000 0.222 97 A C 2.266 179.851 177.584 0.001 0.000 1.167 97 A CA 1.322 53.359 52.037 0.000 0.000 0.649 97 A CB -1.567 17.434 19.000 0.001 0.000 0.809 97 A HN 0.103 nan 8.150 nan 0.000 0.457 98 L N -1.135 120.090 121.223 0.003 0.000 2.275 98 L HA -0.145 4.195 4.340 0.001 0.000 0.215 98 L C 2.917 179.784 176.870 -0.005 0.000 1.119 98 L CA 1.574 56.415 54.840 0.001 0.000 0.790 98 L CB -1.469 40.593 42.059 0.005 0.000 0.919 98 L HN 0.500 nan 8.230 nan 0.000 0.443 99 A N -0.114 122.704 122.820 -0.005 0.000 2.076 99 A HA -0.176 4.144 4.320 0.001 0.000 0.220 99 A C 1.853 179.432 177.584 -0.009 0.000 1.160 99 A CA 1.975 54.007 52.037 -0.007 0.000 0.653 99 A CB -0.672 18.325 19.000 -0.006 0.000 0.801 99 A HN 0.527 nan 8.150 nan 0.000 0.455 100 T N -3.732 110.818 114.554 -0.008 0.000 3.251 100 T HA 0.575 4.925 4.350 0.001 0.000 0.259 100 T C 0.049 174.743 174.700 -0.010 0.000 0.998 100 T CA 0.327 62.422 62.100 -0.008 0.000 0.905 100 T CB -0.375 68.489 68.868 -0.007 0.000 1.067 100 T HN 0.701 nan 8.240 nan 0.000 0.569 101 V N 0.148 120.056 119.914 -0.011 0.000 2.370 101 V HA 0.922 5.043 4.120 0.001 0.000 0.283 101 V C 0.993 177.077 176.094 -0.016 0.000 1.023 101 V CA -0.335 61.957 62.300 -0.013 0.000 0.857 101 V CB 0.494 32.310 31.823 -0.012 0.000 0.985 101 V HN 0.411 nan 8.190 nan 0.000 0.443 102 E N 3.492 123.684 120.200 -0.014 0.000 1.998 102 E HA 0.127 4.477 4.350 0.001 0.000 0.196 102 E C 1.095 177.687 176.600 -0.014 0.000 1.003 102 E CA 2.013 58.406 56.400 -0.011 0.000 0.829 102 E CB -0.810 28.887 29.700 -0.005 0.000 0.777 102 E HN 2.153 nan 8.360 nan 0.000 0.460 103 V N 0.980 120.892 119.914 -0.005 0.000 5.998 103 V HA -0.066 4.054 4.120 0.001 0.000 0.253 103 V C 0.742 176.849 176.094 0.023 0.000 0.630 103 V CA 1.032 63.333 62.300 0.002 0.000 0.750 103 V CB -3.260 28.530 31.823 -0.055 0.000 0.744 103 V HN 1.216 nan 8.190 nan 0.000 0.481 104 T N 0.966 115.553 114.554 0.056 0.000 2.865 104 T HA 0.710 5.061 4.350 0.001 0.000 0.302 104 T C 1.401 176.182 174.700 0.135 0.000 1.078 104 T CA 0.982 63.121 62.100 0.065 0.000 0.942 104 T CB 0.344 69.237 68.868 0.043 0.000 1.387 104 T HN 1.134 nan 8.240 nan 0.000 0.557 105 E N 0.385 120.645 120.200 0.101 0.000 2.204 105 E HA -0.093 4.257 4.350 0.001 0.000 0.194 105 E C 1.656 178.326 176.600 0.117 0.000 0.989 105 E CA 1.468 57.936 56.400 0.113 0.000 0.824 105 E CB -0.847 28.876 29.700 0.037 0.000 0.756 105 E HN 0.728 nan 8.360 nan 0.000 0.477 106 D N 0.927 121.378 120.400 0.085 0.000 2.403 106 D HA -0.087 4.553 4.640 0.001 0.000 0.227 106 D C 0.363 176.703 176.300 0.066 0.000 0.995 106 D CA 0.889 54.929 54.000 0.066 0.000 0.928 106 D CB 0.104 40.930 40.800 0.044 0.000 0.887 106 D HN 0.431 nan 8.370 nan 0.000 0.529 107 D N -0.643 119.825 120.400 0.113 0.000 2.398 107 D HA -0.039 4.602 4.640 0.001 0.000 0.210 107 D C 0.568 176.859 176.300 -0.015 0.000 1.094 107 D CA -0.300 53.767 54.000 0.111 0.000 0.839 107 D CB 0.179 41.095 40.800 0.194 0.000 0.963 107 D HN 0.298 nan 8.370 nan 0.000 0.506 108 Y N 1.283 121.405 120.300 -0.296 0.000 2.480 108 Y HA 0.085 4.635 4.550 0.001 0.000 0.338 108 Y C 1.222 176.874 175.900 -0.414 0.000 1.220 108 Y CA 0.460 58.100 58.100 -0.768 0.000 1.430 108 Y CB 0.820 38.972 38.460 -0.514 0.000 1.311 108 Y HN -0.349 nan 8.280 nan 0.000 0.575 109 R N 1.283 120.927 120.500 -1.426 0.000 2.756 109 R HA 0.270 4.611 4.340 0.001 0.000 0.170 109 R C -0.869 174.828 176.300 -1.005 0.000 0.800 109 R CA 0.813 56.373 56.100 -0.900 0.000 1.052 109 R CB 0.371 30.388 30.300 -0.472 0.000 1.437 109 R HN 0.747 nan 8.270 nan 0.000 0.607 110 S N -1.755 113.326 115.700 -1.033 0.000 2.615 110 S HA 0.779 5.249 4.470 0.001 0.000 0.269 110 S C -1.132 173.402 174.600 -0.111 0.000 1.161 110 S CA -0.812 57.095 58.200 -0.488 0.000 0.817 110 S CB 2.154 65.091 63.200 -0.438 0.000 1.131 110 S HN -0.053 nan 8.310 nan 0.000 0.467 111 S N 0.302 116.033 115.700 0.051 0.000 2.546 111 S HA 0.670 5.141 4.470 0.001 0.000 0.274 111 S C -1.518 173.062 174.600 -0.032 0.000 1.121 111 S CA -0.803 57.427 58.200 0.051 0.000 0.887 111 S CB 1.841 65.161 63.200 0.201 0.000 1.094 111 S HN 0.726 nan 8.310 nan 0.000 0.474 112 Q N 1.060 120.807 119.800 -0.090 0.000 2.359 112 Q HA 0.653 4.994 4.340 0.001 0.000 0.274 112 Q C -1.417 174.543 176.000 -0.065 0.000 1.074 112 Q CA -0.840 54.924 55.803 -0.064 0.000 0.810 112 Q CB 2.452 31.149 28.738 -0.068 0.000 1.342 112 Q HN 0.463 nan 8.270 nan 0.000 0.427 113 V N 0.897 120.789 119.914 -0.038 0.000 2.630 113 V HA 0.941 5.062 4.120 0.001 0.000 0.305 113 V C 0.118 176.197 176.094 -0.024 0.000 1.046 113 V CA -0.537 61.744 62.300 -0.032 0.000 0.934 113 V CB 1.315 33.128 31.823 -0.017 0.000 1.003 113 V HN 0.888 nan 8.190 nan 0.000 0.451 114 R N 1.871 122.360 120.500 -0.019 0.000 2.799 114 R HA 0.839 5.180 4.340 0.001 0.000 0.270 114 R C -0.337 175.961 176.300 -0.003 0.000 1.010 114 R CA -0.581 55.513 56.100 -0.010 0.000 0.916 114 R CB 1.152 31.447 30.300 -0.008 0.000 1.228 114 R HN 0.763 nan 8.270 nan 0.000 0.469 115 E N -0.334 119.866 120.200 0.000 0.000 2.601 115 E HA 0.182 4.532 4.350 0.001 0.000 0.219 115 E C 1.766 178.371 176.600 0.008 0.000 0.964 115 E CA 0.920 57.323 56.400 0.005 0.000 1.050 115 E CB 0.437 30.138 29.700 0.002 0.000 1.068 115 E HN 0.936 nan 8.360 nan 0.000 0.496 116 H N 0.236 119.310 119.070 0.007 0.000 2.261 116 H HA -0.050 4.506 4.556 0.001 0.000 0.290 116 H C 0.850 176.187 175.328 0.014 0.000 1.081 116 H CA 2.553 58.605 56.048 0.007 0.000 1.196 116 H CB -1.937 27.826 29.762 0.002 0.000 1.350 116 H HN 0.366 nan 8.280 nan 0.000 0.498 117 P HA 0.602 nan 4.420 nan 0.000 0.289 117 P C 1.185 178.512 177.300 0.046 0.000 1.239 117 P CA 1.974 65.094 63.100 0.033 0.000 0.915 117 P CB 0.729 32.451 31.700 0.038 0.000 1.400 118 Q N -2.801 117.029 119.800 0.051 0.000 1.985 118 Q HA 0.595 4.936 4.340 0.001 0.000 0.221 118 Q C 0.972 177.000 176.000 0.046 0.000 0.728 118 Q CA 2.008 57.850 55.803 0.064 0.000 0.882 118 Q CB -0.223 28.588 28.738 0.122 0.000 1.203 118 Q HN 1.169 nan 8.270 nan 0.000 0.441 122 T N 0.646 115.115 114.554 -0.141 0.000 2.771 122 T HA 0.677 5.027 4.350 0.001 0.000 0.281 122 T C -0.624 174.005 174.700 -0.118 0.000 0.982 122 T CA -0.668 61.409 62.100 -0.038 0.000 0.978 122 T CB 1.136 70.035 68.868 0.053 0.000 0.930 122 T HN 0.636 nan 8.240 nan 0.000 0.447 123 H N 2.722 121.969 119.070 0.296 0.000 2.476 123 H HA 0.348 4.905 4.556 0.001 0.000 0.328 123 H C -1.159 174.405 175.328 0.393 0.000 1.073 123 H CA -0.688 55.566 56.048 0.344 0.000 1.229 123 H CB 1.376 31.407 29.762 0.447 0.000 1.432 123 H HN 0.688 nan 8.280 nan 0.000 0.477 124 F N 3.444 123.435 119.950 0.068 0.000 2.404 124 F HA 0.323 4.850 4.527 0.001 0.000 0.339 124 F C -1.125 174.571 175.800 -0.173 0.000 1.105 124 F CA -0.671 57.296 58.000 -0.055 0.000 1.087 124 F CB 0.794 39.620 39.000 -0.290 0.000 1.143 124 F HN 0.392 nan 8.300 nan 0.000 0.491 125 Y N 5.621 125.508 120.300 -0.687 0.000 2.462 125 Y HA 0.601 5.151 4.550 0.001 0.000 0.346 125 Y C -0.589 174.822 175.900 -0.815 0.000 0.976 125 Y CA -1.050 56.716 58.100 -0.558 0.000 1.044 125 Y CB 1.947 40.278 38.460 -0.215 0.000 1.230 125 Y HN 0.322 nan 8.280 nan 0.000 0.455 126 I N 3.399 123.745 120.570 -0.373 0.000 2.447 126 I HA 0.421 4.592 4.170 0.001 0.000 0.287 126 I C -0.756 175.359 176.117 -0.003 0.000 1.023 126 I CA -0.816 60.345 61.300 -0.232 0.000 1.083 126 I CB 1.831 39.708 38.000 -0.206 0.000 1.245 126 I HN 0.382 nan 8.210 nan 0.000 0.434 127 K N 5.673 126.119 120.400 0.075 0.000 2.443 127 K HA 0.360 4.680 4.320 0.001 0.000 0.252 127 K C -1.069 175.486 176.600 -0.075 0.000 0.933 127 K CA -0.610 55.702 56.287 0.042 0.000 0.792 127 K CB 2.422 34.931 32.500 0.015 0.000 1.185 127 K HN 0.629 nan 8.250 nan 0.000 0.425 128 E N 5.017 125.095 120.200 -0.203 0.000 2.259 128 E HA 0.299 4.650 4.350 0.001 0.000 0.281 128 E C -0.868 175.573 176.600 -0.266 0.000 1.027 128 E CA -0.387 55.687 56.400 -0.543 0.000 0.838 128 E CB 0.752 30.229 29.700 -0.372 0.000 1.066 128 E HN 0.425 nan 8.360 nan 0.000 0.401 129 L N 2.278 123.346 121.223 -0.259 0.000 2.235 129 L HA 0.581 4.922 4.340 0.001 0.000 0.260 129 L C 0.293 177.101 176.870 -0.103 0.000 1.025 129 L CA -1.086 53.677 54.840 -0.128 0.000 0.836 129 L CB 1.114 43.124 42.059 -0.080 0.000 1.395 129 L HN 0.467 nan 8.230 nan 0.000 0.443 130 K N -0.004 120.360 120.400 -0.059 0.000 2.154 130 K HA 0.278 4.598 4.320 0.001 0.000 0.264 130 K C 0.430 177.013 176.600 -0.029 0.000 1.008 130 K CA -0.270 55.994 56.287 -0.039 0.000 0.937 130 K CB 0.455 32.939 32.500 -0.026 0.000 1.002 130 K HN 0.581 nan 8.250 nan 0.000 0.469 131 L N 2.087 123.299 121.223 -0.018 0.000 2.046 131 L HA -0.074 4.266 4.340 0.001 0.000 0.208 131 L C 2.831 179.698 176.870 -0.005 0.000 1.077 131 L CA 3.139 57.975 54.840 -0.007 0.000 0.747 131 L CB -0.737 41.321 42.059 -0.001 0.000 0.896 131 L HN 0.973 nan 8.230 nan 0.000 0.432 132 E N -0.263 119.933 120.200 -0.007 0.000 2.086 132 E HA -0.324 4.027 4.350 0.001 0.000 0.200 132 E C 2.001 178.598 176.600 -0.005 0.000 1.012 132 E CA 1.943 58.340 56.400 -0.005 0.000 0.812 132 E CB -0.978 28.718 29.700 -0.006 0.000 0.743 132 E HN 0.778 nan 8.360 nan 0.000 0.453 133 E N -0.481 119.713 120.200 -0.009 0.000 2.051 133 E HA -0.100 4.250 4.350 0.001 0.000 0.192 133 E C 2.281 178.881 176.600 -0.002 0.000 0.991 133 E CA 1.026 57.421 56.400 -0.008 0.000 0.799 133 E CB -0.135 29.556 29.700 -0.015 0.000 0.748 133 E HN 0.490 nan 8.360 nan 0.000 0.449 134 I N 1.433 122.003 120.570 -0.000 0.000 2.226 134 I HA -0.233 3.937 4.170 0.001 0.000 0.245 134 I C 2.122 178.248 176.117 0.014 0.000 1.100 134 I CA 1.451 62.758 61.300 0.013 0.000 1.374 134 I CB -0.963 37.048 38.000 0.019 0.000 1.057 134 I HN 0.161 nan 8.210 nan 0.000 0.413 135 E N 0.404 120.609 120.200 0.008 0.000 2.058 135 E HA -0.239 4.112 4.350 0.001 0.000 0.194 135 E C 2.388 178.991 176.600 0.005 0.000 0.997 135 E CA 1.136 57.540 56.400 0.007 0.000 0.801 135 E CB -0.133 29.570 29.700 0.004 0.000 0.746 135 E HN 0.314 nan 8.360 nan 0.000 0.450 136 R N 0.486 120.987 120.500 0.002 0.000 2.096 136 R HA -0.106 4.234 4.340 0.001 0.000 0.235 136 R C 2.284 178.585 176.300 0.002 0.000 1.127 136 R CA 0.911 57.011 56.100 -0.000 0.000 0.968 136 R CB -0.123 30.176 30.300 -0.002 0.000 0.861 136 R HN 0.176 nan 8.270 nan 0.000 0.440 137 I N 0.689 121.264 120.570 0.008 0.000 2.142 137 I HA -0.291 3.879 4.170 0.001 0.000 0.240 137 I C 2.056 178.182 176.117 0.015 0.000 1.078 137 I CA 1.584 62.893 61.300 0.014 0.000 1.343 137 I CB -0.288 37.727 38.000 0.024 0.000 1.046 137 I HN 0.273 nan 8.210 nan 0.000 0.405 138 E N 0.824 121.035 120.200 0.018 0.000 2.085 138 E HA -0.261 4.089 4.350 0.001 0.000 0.194 138 E C 2.289 178.889 176.600 -0.000 0.000 0.994 138 E CA 1.433 57.844 56.400 0.017 0.000 0.801 138 E CB -0.246 29.466 29.700 0.020 0.000 0.743 138 E HN 0.541 nan 8.360 nan 0.000 0.453 139 A N 1.112 123.930 122.820 -0.004 0.000 1.972 139 A HA -0.199 4.121 4.320 0.001 0.000 0.219 139 A C 1.698 179.265 177.584 -0.028 0.000 1.169 139 A CA 1.348 53.377 52.037 -0.014 0.000 0.635 139 A CB -0.161 18.833 19.000 -0.010 0.000 0.810 139 A HN 0.175 nan 8.150 nan 0.000 0.446 140 E N -0.885 119.300 120.200 -0.025 0.000 2.498 140 E HA 0.290 4.640 4.350 0.001 0.000 0.203 140 E C 1.874 178.446 176.600 -0.045 0.000 1.013 140 E CA 0.333 56.713 56.400 -0.033 0.000 0.927 140 E CB 0.097 29.786 29.700 -0.018 0.000 1.012 140 E HN 0.550 nan 8.360 nan 0.000 0.482 141 A N 1.756 124.553 122.820 -0.038 0.000 1.997 141 A HA -0.207 4.114 4.320 0.001 0.000 0.221 141 A C 2.483 179.991 177.584 -0.127 0.000 1.172 141 A CA 1.806 53.825 52.037 -0.030 0.000 0.645 141 A CB -0.982 18.025 19.000 0.011 0.000 0.813 141 A HN 0.251 nan 8.150 nan 0.000 0.454 142 V N -2.191 117.558 119.914 -0.276 0.000 3.026 142 V HA -0.137 3.983 4.120 0.001 0.000 0.265 142 V C 1.201 177.102 176.094 -0.322 0.000 1.121 142 V CA 2.104 64.028 62.300 -0.627 0.000 1.142 142 V CB -0.907 30.621 31.823 -0.491 0.000 0.730 142 V HN 0.529 nan 8.190 nan 0.000 0.503 143 N N 1.187 119.808 118.700 -0.132 0.000 2.280 143 N HA 0.333 5.074 4.740 0.001 0.000 0.192 143 N C 0.873 176.386 175.510 0.005 0.000 1.109 143 N CA 0.764 53.787 53.050 -0.045 0.000 0.855 143 N CB 0.413 38.880 38.487 -0.032 0.000 0.974 143 N HN 0.653 nan 8.380 nan 0.000 0.482 144 A N 1.440 124.275 122.820 0.026 0.000 2.511 144 A HA 0.349 4.670 4.320 0.001 0.000 0.242 144 A C 1.669 179.300 177.584 0.078 0.000 1.069 144 A CA 0.371 52.443 52.037 0.058 0.000 0.763 144 A CB 0.260 19.309 19.000 0.082 0.000 1.001 144 A HN 0.349 nan 8.150 nan 0.000 0.498 145 K N 1.174 121.606 120.400 0.054 0.000 2.127 145 K HA -0.198 4.123 4.320 0.001 0.000 0.208 145 K C 1.081 177.714 176.600 0.056 0.000 1.047 145 K CA 2.370 58.684 56.287 0.046 0.000 0.927 145 K CB -0.590 31.927 32.500 0.029 0.000 0.716 145 K HN 0.816 nan 8.250 nan 0.000 0.450 146 D N -1.134 119.307 120.400 0.067 0.000 2.339 146 D HA 0.051 4.691 4.640 0.001 0.000 0.217 146 D C -0.200 176.151 176.300 0.083 0.000 1.050 146 D CA -0.199 53.837 54.000 0.059 0.000 0.856 146 D CB -0.248 40.584 40.800 0.053 0.000 0.922 146 D HN 0.722 nan 8.370 nan 0.000 0.518 147 H N -0.254 118.834 119.070 0.030 0.000 2.964 147 H HA 0.268 4.824 4.556 0.001 0.000 0.328 147 H C 1.506 176.852 175.328 0.030 0.000 1.030 147 H CA 1.434 57.502 56.048 0.033 0.000 1.445 147 H CB 0.450 30.228 29.762 0.027 0.000 1.449 147 H HN 0.181 nan 8.280 nan 0.000 0.581 148 G N 3.192 111.639 108.800 -0.588 0.000 2.184 148 G HA2 -0.275 3.685 3.960 0.001 0.000 0.264 148 G HA3 -0.275 3.685 3.960 0.001 0.000 0.264 148 G C 0.302 175.124 174.900 -0.130 0.000 0.975 148 G CA 0.741 45.619 45.100 -0.370 0.000 0.642 148 G HN 0.558 nan 8.290 nan 0.000 0.536 149 L N -1.440 119.739 121.223 -0.073 0.000 3.361 149 L HA 0.413 4.754 4.340 0.001 0.000 0.187 149 L C 2.365 179.244 176.870 0.015 0.000 1.335 149 L CA 0.182 55.005 54.840 -0.030 0.000 1.736 149 L CB -0.646 41.392 42.059 -0.035 0.000 1.878 149 L HN 0.066 nan 8.230 nan 0.000 0.899 150 E N 0.176 120.377 120.200 0.002 0.000 2.150 150 E HA -0.051 4.300 4.350 0.001 0.000 0.193 150 E C -0.120 176.616 176.600 0.226 0.000 0.985 150 E CA 0.770 57.228 56.400 0.096 0.000 0.814 150 E CB 0.309 30.024 29.700 0.025 0.000 0.752 150 E HN 0.107 nan 8.360 nan 0.000 0.466 151 V N 2.213 122.194 119.914 0.112 0.000 2.328 151 V HA 0.088 4.208 4.120 0.001 0.000 0.278 151 V C 0.587 176.686 176.094 0.009 0.000 1.021 151 V CA -0.188 62.168 62.300 0.093 0.000 0.838 151 V CB 1.478 33.369 31.823 0.113 0.000 0.999 151 V HN 0.177 nan 8.190 nan 0.000 0.447 152 M N 2.800 122.405 119.600 0.008 0.000 2.495 152 M HA 0.367 4.847 4.480 0.001 0.000 0.237 152 M C 0.855 177.140 176.300 -0.025 0.000 1.131 152 M CA 0.411 55.683 55.300 -0.047 0.000 1.032 152 M CB 0.167 32.750 32.600 -0.027 0.000 1.513 152 M HN 0.891 nan 8.290 nan 0.000 0.488 153 G N 0.577 109.400 108.800 0.037 0.000 2.301 153 G HA2 0.203 4.164 3.960 0.001 0.000 0.290 153 G HA3 0.203 4.164 3.960 0.001 0.000 0.290 153 G C -1.388 173.556 174.900 0.074 0.000 1.669 153 G CA -1.044 44.108 45.100 0.087 0.000 0.945 153 G HN 0.107 nan 8.290 nan 0.000 0.710 154 L N 1.434 122.711 121.223 0.089 0.000 2.399 154 L HA 0.806 5.146 4.340 0.001 0.000 0.266 154 L C 0.799 177.705 176.870 0.061 0.000 1.114 154 L CA -0.866 54.019 54.840 0.075 0.000 0.804 154 L CB 1.351 43.458 42.059 0.080 0.000 1.146 154 L HN 0.735 nan 8.230 nan 0.000 0.451 155 I N -1.053 119.554 120.570 0.061 0.000 3.095 155 I HA 0.589 4.759 4.170 0.001 0.000 0.310 155 I C -0.975 175.168 176.117 0.043 0.000 1.196 155 I CA -1.114 60.221 61.300 0.058 0.000 0.985 155 I CB 2.363 40.415 38.000 0.087 0.000 1.250 155 I HN 0.502 nan 8.210 nan 0.000 0.446 156 R N 2.181 122.684 120.500 0.005 0.000 2.532 156 R HA 0.650 4.991 4.340 0.001 0.000 0.295 156 R C -1.169 175.012 176.300 -0.199 0.000 0.968 156 R CA -1.057 55.017 56.100 -0.045 0.000 0.916 156 R CB 2.383 32.667 30.300 -0.027 0.000 1.124 156 R HN 0.466 nan 8.270 nan 0.000 0.463 157 V N 5.084 124.827 119.914 -0.286 0.000 2.405 157 V HA 0.127 4.247 4.120 0.001 0.000 0.264 157 V C -1.743 174.013 176.094 -0.563 0.000 1.048 157 V CA -1.540 60.355 62.300 -0.675 0.000 0.966 157 V CB 0.638 32.181 31.823 -0.467 0.000 1.015 157 V HN 0.655 nan 8.190 nan 0.000 0.477 158 P HA 0.117 nan 4.420 nan 0.000 0.265 158 P C 0.582 177.438 177.300 -0.741 0.000 1.222 158 P CA 0.158 62.792 63.100 -0.777 0.000 0.767 158 P CB 0.886 32.114 31.700 -0.787 0.000 0.801 159 L N 2.981 123.858 121.223 -0.576 0.000 2.307 159 L HA -0.003 4.337 4.340 0.001 0.000 0.211 159 L C 1.181 177.918 176.870 -0.221 0.000 1.099 159 L CA 0.280 54.948 54.840 -0.287 0.000 0.816 159 L CB -0.638 41.361 42.059 -0.099 0.000 0.952 159 L HN 0.359 nan 8.230 nan 0.000 0.455 160 Y N -1.278 119.003 120.300 -0.031 0.000 2.295 160 Y HA 0.461 5.012 4.550 0.001 0.000 0.331 160 Y C 0.154 176.060 175.900 0.010 0.000 1.311 160 Y CA -1.193 56.903 58.100 -0.008 0.000 1.430 160 Y CB -0.199 38.255 38.460 -0.009 0.000 1.339 160 Y HN -0.299 nan 8.280 nan 0.000 0.552 161 T N 3.028 117.723 114.554 0.235 0.000 2.812 161 T HA 0.456 4.806 4.350 0.001 0.000 0.282 161 T C 0.028 174.854 174.700 0.210 0.000 0.990 161 T CA -0.753 61.454 62.100 0.179 0.000 0.960 161 T CB 0.665 69.591 68.868 0.096 0.000 0.948 161 T HN 0.560 nan 8.240 nan 0.000 0.438 162 L N 2.198 123.549 121.223 0.213 0.000 2.505 162 L HA 0.394 4.734 4.340 0.001 0.000 0.226 162 L C 2.178 179.111 176.870 0.104 0.000 1.211 162 L CA -0.583 54.358 54.840 0.168 0.000 0.828 162 L CB 0.316 42.485 42.059 0.184 0.000 1.331 162 L HN 0.640 nan 8.230 nan 0.000 0.513 163 R N 0.304 120.851 120.500 0.079 0.000 2.092 163 R HA -0.143 4.198 4.340 0.001 0.000 0.231 163 R C 1.435 177.761 176.300 0.043 0.000 1.119 163 R CA 1.431 57.561 56.100 0.050 0.000 0.970 163 R CB -0.276 30.041 30.300 0.030 0.000 0.864 163 R HN 0.742 nan 8.270 nan 0.000 0.440 164 D N 0.059 120.488 120.400 0.048 0.000 2.378 164 D HA -0.127 4.513 4.640 0.001 0.000 0.227 164 D C 0.136 176.463 176.300 0.044 0.000 1.012 164 D CA 0.237 54.261 54.000 0.041 0.000 0.905 164 D CB -0.162 40.662 40.800 0.041 0.000 0.895 164 D HN 0.063 nan 8.370 nan 0.000 0.532 165 R N -1.844 118.688 120.500 0.054 0.000 3.953 165 R HA -0.168 4.173 4.340 0.001 0.000 0.340 165 R C 0.190 176.521 176.300 0.052 0.000 1.195 165 R CA 0.746 56.877 56.100 0.051 0.000 0.929 165 R CB -1.876 28.446 30.300 0.037 0.000 1.402 165 R HN 0.318 nan 8.270 nan 0.000 0.540 166 V N -1.949 118.001 119.914 0.060 0.000 3.102 166 V HA 0.166 4.286 4.120 0.001 0.000 0.225 166 V C 1.464 177.604 176.094 0.077 0.000 1.301 166 V CA 0.829 63.164 62.300 0.058 0.000 1.308 166 V CB 0.199 32.050 31.823 0.048 0.000 1.129 166 V HN 0.379 nan 8.190 nan 0.000 0.502 167 G N 0.070 108.925 108.800 0.092 0.000 2.484 167 G HA2 0.420 4.380 3.960 0.001 0.000 0.235 167 G HA3 0.420 4.380 3.960 0.001 0.000 0.235 167 G C 0.722 175.708 174.900 0.143 0.000 1.282 167 G CA 1.125 46.298 45.100 0.121 0.000 0.857 167 G HN 1.201 nan 8.290 nan 0.000 0.571 168 G N 0.962 109.841 108.800 0.131 0.000 2.513 168 G HA2 -0.088 3.873 3.960 0.001 0.000 0.227 168 G HA3 -0.088 3.873 3.960 0.001 0.000 0.227 168 G C 0.977 175.859 174.900 -0.031 0.000 1.176 168 G CA 0.438 45.540 45.100 0.003 0.000 0.967 168 G HN 1.506 nan 8.290 nan 0.000 0.587 169 L N 2.729 123.881 121.223 -0.118 0.000 2.012 169 L HA 0.108 4.449 4.340 0.001 0.000 0.210 169 L C 0.474 177.405 176.870 0.102 0.000 1.073 169 L CA 3.650 58.477 54.840 -0.023 0.000 0.748 169 L CB -1.246 40.764 42.059 -0.081 0.000 0.891 169 L HN 0.459 nan 8.230 nan 0.000 0.431 170 P HA -0.178 nan 4.420 nan 0.000 0.214 170 P C 1.556 178.912 177.300 0.093 0.000 1.163 170 P CA 2.158 65.299 63.100 0.069 0.000 0.883 170 P CB -0.237 31.493 31.700 0.050 0.000 0.788 171 A N -1.282 121.597 122.820 0.099 0.000 1.940 171 A HA -0.211 4.109 4.320 0.001 0.000 0.219 171 A C 2.153 179.812 177.584 0.126 0.000 1.176 171 A CA 1.393 53.486 52.037 0.095 0.000 0.631 171 A CB -1.941 17.114 19.000 0.091 0.000 0.814 171 A HN 0.160 nan 8.150 nan 0.000 0.446 172 F N 0.367 120.329 119.950 0.021 0.000 2.126 172 F HA -0.039 4.489 4.527 0.001 0.000 0.299 172 F C 1.011 176.906 175.800 0.159 0.000 1.096 172 F CA 0.862 58.891 58.000 0.048 0.000 1.255 172 F CB -0.095 38.916 39.000 0.018 0.000 0.997 172 F HN 0.090 nan 8.300 nan 0.000 0.479 176 N N 0.700 119.145 118.700 -0.425 0.000 2.439 176 N HA 0.426 5.167 4.740 0.001 0.000 0.249 176 N C -1.484 173.757 175.510 -0.448 0.000 1.003 176 N CA 0.010 52.891 53.050 -0.282 0.000 0.942 176 N CB -0.170 38.191 38.487 -0.209 0.000 1.115 176 N HN 0.279 nan 8.380 nan 0.000 0.505 177 F N 2.599 122.436 119.950 -0.189 0.000 2.422 177 F HA 0.464 4.991 4.527 0.001 0.000 0.333 177 F C 0.784 176.486 175.800 -0.165 0.000 1.095 177 F CA -1.023 56.861 58.000 -0.194 0.000 1.038 177 F CB 0.895 39.783 39.000 -0.186 0.000 1.156 177 F HN 0.272 nan 8.300 nan 0.000 0.483 178 I N 1.796 122.358 120.570 -0.012 0.000 2.662 178 I HA 0.549 4.720 4.170 0.001 0.000 0.291 178 I C 0.993 177.084 176.117 -0.045 0.000 1.046 178 I CA 0.675 61.936 61.300 -0.064 0.000 1.361 178 I CB 0.715 38.639 38.000 -0.126 0.000 1.429 178 I HN 0.794 nan 8.210 nan 0.000 0.558 179 G N 5.355 114.123 108.800 -0.052 0.000 2.702 179 G HA2 -0.393 3.567 3.960 0.001 0.000 0.342 179 G HA3 -0.393 3.567 3.960 0.001 0.000 0.342 179 G C 0.318 175.189 174.900 -0.047 0.000 1.258 179 G CA 0.882 45.952 45.100 -0.049 0.000 0.990 179 G HN 1.234 nan 8.290 nan 0.000 0.548 180 N N 0.834 119.496 118.700 -0.064 0.000 2.644 180 N HA 0.283 5.023 4.740 0.001 0.000 0.313 180 N C 1.293 176.743 175.510 -0.101 0.000 1.863 180 N CA 0.909 53.909 53.050 -0.083 0.000 0.918 180 N CB 0.766 39.199 38.487 -0.091 0.000 1.320 180 N HN 0.806 nan 8.380 nan 0.000 0.490 181 S N 0.247 115.920 115.700 -0.045 0.000 2.402 181 S HA -0.178 4.292 4.470 0.001 0.000 0.229 181 S C 1.711 176.302 174.600 -0.015 0.000 1.021 181 S CA 0.717 58.949 58.200 0.054 0.000 0.974 181 S CB -0.101 63.142 63.200 0.072 0.000 0.800 181 S HN 0.446 nan 8.310 nan 0.000 0.484 182 K N 1.223 121.485 120.400 -0.229 0.000 2.057 182 K HA -0.059 4.261 4.320 0.001 0.000 0.207 182 K C 2.427 178.852 176.600 -0.292 0.000 1.049 182 K CA 1.356 57.315 56.287 -0.547 0.000 0.931 182 K CB -0.498 31.489 32.500 -0.854 0.000 0.714 182 K HN 0.370 nan 8.250 nan 0.000 0.440 183 S N 0.590 116.162 115.700 -0.213 0.000 2.359 183 S HA -0.203 4.267 4.470 0.001 0.000 0.224 183 S C 1.947 176.444 174.600 -0.172 0.000 1.035 183 S CA 1.541 59.646 58.200 -0.159 0.000 1.018 183 S CB -0.186 62.931 63.200 -0.139 0.000 0.876 183 S HN 0.418 nan 8.310 nan 0.000 0.448 184 Q N -0.077 119.546 119.800 -0.295 0.000 2.084 184 Q HA -0.116 4.224 4.340 0.001 0.000 0.202 184 Q C 2.215 177.982 176.000 -0.389 0.000 0.978 184 Q CA 1.536 56.944 55.803 -0.659 0.000 0.844 184 Q CB -0.328 27.665 28.738 -1.241 0.000 0.898 184 Q HN 0.480 nan 8.270 nan 0.000 0.426 185 L N 0.707 121.916 121.223 -0.023 0.000 2.012 185 L HA -0.193 4.147 4.340 0.001 0.000 0.210 185 L C 1.937 178.868 176.870 0.102 0.000 1.073 185 L CA 1.654 56.618 54.840 0.207 0.000 0.748 185 L CB -0.520 41.670 42.059 0.219 0.000 0.891 185 L HN 0.211 nan 8.230 nan 0.000 0.431 186 L N -1.730 119.500 121.223 0.012 0.000 2.012 186 L HA -0.292 4.048 4.340 0.001 0.000 0.210 186 L C 2.562 179.460 176.870 0.046 0.000 1.073 186 L CA 1.941 56.785 54.840 0.006 0.000 0.748 186 L CB -1.125 40.913 42.059 -0.035 0.000 0.891 186 L HN 0.382 nan 8.230 nan 0.000 0.431 187 Y N 1.097 121.360 120.300 -0.062 0.000 2.040 187 Y HA -0.392 4.159 4.550 0.001 0.000 0.275 187 Y C 2.554 178.468 175.900 0.024 0.000 1.171 187 Y CA 1.682 59.765 58.100 -0.028 0.000 1.123 187 Y CB -0.535 37.897 38.460 -0.047 0.000 0.963 187 Y HN 0.116 nan 8.280 nan 0.000 0.493 188 A N 0.450 123.476 122.820 0.344 0.000 1.917 188 A HA -0.221 4.099 4.320 0.001 0.000 0.219 188 A C 2.338 179.920 177.584 -0.002 0.000 1.182 188 A CA 2.172 54.335 52.037 0.210 0.000 0.633 188 A CB -1.299 17.881 19.000 0.300 0.000 0.819 188 A HN 0.611 nan 8.150 nan 0.000 0.448 189 L N -1.188 120.039 121.223 0.007 0.000 2.017 189 L HA -0.232 4.109 4.340 0.001 0.000 0.208 189 L C 3.332 180.158 176.870 -0.072 0.000 1.073 189 L CA 1.815 56.636 54.840 -0.032 0.000 0.745 189 L CB -0.841 41.210 42.059 -0.014 0.000 0.894 189 L HN 0.532 nan 8.230 nan 0.000 0.432 190 R N -0.303 120.136 120.500 -0.102 0.000 2.075 190 R HA -0.128 4.212 4.340 0.001 0.000 0.232 190 R C 2.353 178.545 176.300 -0.180 0.000 1.126 190 R CA 1.703 57.724 56.100 -0.132 0.000 0.963 190 R CB -1.648 28.564 30.300 -0.146 0.000 0.858 190 R HN 0.360 nan 8.270 nan 0.000 0.435 191 S N 0.289 115.825 115.700 -0.274 0.000 2.370 191 S HA -0.010 4.460 4.470 0.001 0.000 0.226 191 S C 1.698 176.201 174.600 -0.161 0.000 1.033 191 S CA 1.432 59.449 58.200 -0.305 0.000 1.011 191 S CB -0.216 62.726 63.200 -0.430 0.000 0.852 191 S HN 0.532 nan 8.310 nan 0.000 0.457 192 L N 1.197 122.342 121.223 -0.130 0.000 2.629 192 L HA 0.290 4.630 4.340 0.001 0.000 0.230 192 L C 1.303 178.135 176.870 -0.064 0.000 1.151 192 L CA 0.431 55.213 54.840 -0.096 0.000 0.924 192 L CB -0.709 41.260 42.059 -0.151 0.000 1.137 192 L HN 0.416 nan 8.230 nan 0.000 0.457 193 K N 0.372 120.730 120.400 -0.069 0.000 3.071 193 K HA -0.214 4.106 4.320 0.001 0.000 0.265 193 K C 0.702 177.281 176.600 -0.034 0.000 1.060 193 K CA 1.629 57.887 56.287 -0.048 0.000 0.767 193 K CB -2.845 29.635 32.500 -0.034 0.000 1.241 193 K HN 0.462 nan 8.250 nan 0.000 0.486 194 L N -1.906 119.293 121.223 -0.040 0.000 2.162 194 L HA 0.329 4.669 4.340 0.001 0.000 0.205 194 L C 1.079 177.937 176.870 -0.020 0.000 1.086 194 L CA 0.840 55.665 54.840 -0.026 0.000 0.778 194 L CB 0.241 42.281 42.059 -0.031 0.000 0.928 194 L HN 0.540 nan 8.230 nan 0.000 0.446 195 L N -1.030 120.176 121.223 -0.028 0.000 2.445 195 L HA 0.404 4.745 4.340 0.001 0.000 0.262 195 L C -0.431 176.421 176.870 -0.030 0.000 0.974 195 L CA -0.772 54.054 54.840 -0.023 0.000 0.822 195 L CB 2.337 44.384 42.059 -0.020 0.000 1.339 195 L HN -0.047 nan 8.230 nan 0.000 0.409 196 R N 0.415 120.900 120.500 -0.024 0.000 2.738 196 R HA 0.086 4.427 4.340 0.001 0.000 0.275 196 R C 0.655 176.939 176.300 -0.028 0.000 1.121 196 R CA -0.627 55.457 56.100 -0.027 0.000 1.207 196 R CB 0.693 30.982 30.300 -0.020 0.000 1.141 196 R HN 0.549 nan 8.270 nan 0.000 0.571 197 E N 1.478 121.661 120.200 -0.029 0.000 2.051 197 E HA -0.215 4.135 4.350 0.001 0.000 0.192 197 E C 1.320 177.909 176.600 -0.019 0.000 0.991 197 E CA 2.197 58.581 56.400 -0.027 0.000 0.799 197 E CB -0.186 29.498 29.700 -0.026 0.000 0.748 197 E HN 0.671 nan 8.360 nan 0.000 0.449 198 D N -0.032 120.359 120.400 -0.015 0.000 2.149 198 D HA -0.242 4.398 4.640 0.001 0.000 0.198 198 D C 1.763 178.058 176.300 -0.008 0.000 0.990 198 D CA 1.166 55.160 54.000 -0.010 0.000 0.839 198 D CB -0.452 40.343 40.800 -0.008 0.000 0.948 198 D HN 0.380 nan 8.370 nan 0.000 0.460 199 Q N 0.290 120.085 119.800 -0.008 0.000 2.046 199 Q HA -0.004 4.336 4.340 0.001 0.000 0.200 199 Q C 2.708 178.704 176.000 -0.007 0.000 0.975 199 Q CA 0.775 56.575 55.803 -0.004 0.000 0.836 199 Q CB -0.030 28.706 28.738 -0.004 0.000 0.896 199 Q HN 0.337 nan 8.270 nan 0.000 0.428 200 I N 0.545 121.107 120.570 -0.014 0.000 2.264 200 I HA -0.313 3.858 4.170 0.001 0.000 0.248 200 I C 2.310 178.418 176.117 -0.016 0.000 1.111 200 I CA 1.060 62.350 61.300 -0.017 0.000 1.382 200 I CB -0.031 37.954 38.000 -0.025 0.000 1.060 200 I HN 0.232 nan 8.210 nan 0.000 0.418 201 Q N 0.635 120.427 119.800 -0.014 0.000 2.123 201 Q HA -0.156 4.184 4.340 0.001 0.000 0.199 201 Q C 2.322 178.318 176.000 -0.007 0.000 0.966 201 Q CA 2.035 57.830 55.803 -0.013 0.000 0.845 201 Q CB -0.326 28.404 28.738 -0.012 0.000 0.907 201 Q HN 0.576 nan 8.270 nan 0.000 0.439 202 E N -0.238 119.960 120.200 -0.003 0.000 2.077 202 E HA -0.132 4.219 4.350 0.001 0.000 0.193 202 E C 1.924 178.528 176.600 0.005 0.000 0.989 202 E CA 1.726 58.127 56.400 0.002 0.000 0.800 202 E CB -1.261 28.442 29.700 0.005 0.000 0.746 202 E HN 0.374 nan 8.360 nan 0.000 0.452 203 V N -1.414 118.503 119.914 0.005 0.000 2.667 203 V HA -0.022 4.099 4.120 0.001 0.000 0.252 203 V C 2.547 178.645 176.094 0.006 0.000 1.065 203 V CA 1.605 63.910 62.300 0.010 0.000 1.083 203 V CB -0.434 31.396 31.823 0.010 0.000 0.692 203 V HN 0.461 nan 8.190 nan 0.000 0.468 204 L N 0.306 121.527 121.223 -0.004 0.000 2.068 204 L HA 0.038 4.378 4.340 0.001 0.000 0.204 204 L C 3.255 180.121 176.870 -0.006 0.000 1.076 204 L CA 1.820 56.653 54.840 -0.011 0.000 0.753 204 L CB -0.900 41.145 42.059 -0.023 0.000 0.910 204 L HN 0.439 nan 8.230 nan 0.000 0.439 205 K N 0.502 120.899 120.400 -0.004 0.000 2.057 205 K HA -0.083 4.237 4.320 0.001 0.000 0.207 205 K C 2.144 178.746 176.600 0.004 0.000 1.049 205 K CA 1.563 57.849 56.287 -0.002 0.000 0.931 205 K CB -1.340 31.159 32.500 -0.001 0.000 0.714 205 K HN 0.420 nan 8.250 nan 0.000 0.440 206 A N 0.185 123.010 122.820 0.008 0.000 2.015 206 A HA -0.022 4.299 4.320 0.001 0.000 0.219 206 A C 2.496 180.090 177.584 0.017 0.000 1.163 206 A CA 2.110 54.156 52.037 0.014 0.000 0.646 206 A CB -0.504 18.508 19.000 0.020 0.000 0.806 206 A HN 0.527 nan 8.150 nan 0.000 0.448 207 S N -1.988 113.720 115.700 0.014 0.000 2.439 207 S HA -0.003 4.468 4.470 0.001 0.000 0.224 207 S C 2.017 176.621 174.600 0.007 0.000 1.029 207 S CA 1.369 59.579 58.200 0.016 0.000 0.946 207 S CB -0.568 62.642 63.200 0.016 0.000 0.797 207 S HN 0.889 nan 8.310 nan 0.000 0.504 208 H N 0.144 119.215 119.070 0.001 0.000 2.290 208 H HA 0.260 4.816 4.556 0.001 0.000 0.298 208 H C 1.591 176.919 175.328 -0.000 0.000 1.087 208 H CA 1.989 58.035 56.048 -0.003 0.000 1.291 208 H CB -1.016 28.743 29.762 -0.006 0.000 1.369 208 H HN 0.742 nan 8.280 nan 0.000 0.492 209 R N 0.000 120.501 120.500 0.002 0.000 2.786 209 R HA 0.000 4.340 4.340 0.001 0.000 0.208 209 R CA 0.000 56.102 56.100 0.003 0.000 0.921 209 R CB 0.000 30.302 30.300 0.003 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535