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 2a8p_1_A DATA FIRST_RESID 18 DATA SEQUENCE PRNISREESL QLEGYKHACH ALLHAPSQAK LFDRVPIRRV LLMMMRFDGR DATA SEQUENCE LGFPGGFVDT RDISLEEGLK RELEEELGPA LATVEVTEDD YRSSQVREHP DATA SEQUENCE QKCVTHFYIK 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 0.000 177.283 177.300 -0.028 0.000 1.155 18 P CA 0.000 63.080 63.100 -0.033 0.000 0.800 18 P CB 0.000 31.676 31.700 -0.041 0.000 0.726 19 R N 0.178 120.661 120.500 -0.028 0.000 2.522 19 R HA 0.892 5.233 4.340 0.001 0.000 0.283 19 R C 0.232 176.520 176.300 -0.019 0.000 1.074 19 R CA 0.318 56.407 56.100 -0.020 0.000 0.925 19 R CB -0.119 30.174 30.300 -0.011 0.000 1.205 19 R HN 1.894 nan 8.270 nan 0.000 0.436 20 N N -0.162 118.529 118.700 -0.016 0.000 2.353 20 N HA 0.640 5.380 4.740 0.001 0.000 0.248 20 N C 0.666 176.181 175.510 0.009 0.000 1.240 20 N CA 1.154 54.199 53.050 -0.010 0.000 0.862 20 N CB 0.350 38.836 38.487 -0.002 0.000 1.086 20 N HN 1.994 nan 8.380 nan 0.000 0.453 21 I N -1.827 118.758 120.570 0.025 0.000 3.722 21 I HA 0.994 5.164 4.170 0.001 0.000 0.285 21 I C 0.730 176.897 176.117 0.083 0.000 1.140 21 I CA -0.315 61.014 61.300 0.048 0.000 1.178 21 I CB 0.674 38.702 38.000 0.047 0.000 1.359 21 I HN 1.333 nan 8.210 nan 0.000 0.456 22 S N -0.867 114.895 115.700 0.103 0.000 2.548 22 S HA 0.675 5.146 4.470 0.001 0.000 0.286 22 S C 0.761 175.447 174.600 0.144 0.000 1.098 22 S CA -0.034 58.240 58.200 0.123 0.000 0.930 22 S CB 1.324 64.573 63.200 0.081 0.000 1.070 22 S HN 1.018 nan 8.310 nan 0.000 0.480 23 R N 0.782 121.361 120.500 0.132 0.000 2.083 23 R HA -0.070 4.270 4.340 0.001 0.000 0.237 23 R C 2.218 178.506 176.300 -0.021 0.000 1.137 23 R CA 2.646 58.736 56.100 -0.017 0.000 0.951 23 R CB -0.715 29.387 30.300 -0.330 0.000 0.851 23 R HN 0.897 nan 8.270 nan 0.000 0.434 24 E N 1.274 121.471 120.200 -0.005 0.000 2.055 24 E HA -0.323 4.028 4.350 0.001 0.000 0.209 24 E C 1.717 178.327 176.600 0.017 0.000 1.036 24 E CA 2.069 58.468 56.400 -0.002 0.000 0.849 24 E CB -0.872 28.835 29.700 0.012 0.000 0.767 24 E HN 0.782 nan 8.360 nan 0.000 0.461 25 E N -0.314 119.911 120.200 0.042 0.000 1.998 25 E HA -0.004 4.346 4.350 0.001 0.000 0.196 25 E C 2.735 179.385 176.600 0.082 0.000 1.003 25 E CA 1.266 57.699 56.400 0.055 0.000 0.829 25 E CB -0.509 29.227 29.700 0.060 0.000 0.777 25 E HN 0.630 nan 8.360 nan 0.000 0.460 26 S N 0.685 116.463 115.700 0.130 0.000 2.337 26 S HA -0.412 4.059 4.470 0.001 0.000 0.399 26 S C 2.329 177.075 174.600 0.243 0.000 1.134 26 S CA 3.580 61.922 58.200 0.237 0.000 2.090 26 S CB -1.988 61.421 63.200 0.348 0.000 1.665 26 S HN 0.358 nan 8.310 nan 0.000 0.502 27 L N -0.322 120.962 121.223 0.101 0.000 2.551 27 L HA 0.385 4.725 4.340 0.001 0.000 0.230 27 L C 2.849 179.746 176.870 0.046 0.000 1.163 27 L CA 2.979 57.820 54.840 0.002 0.000 0.826 27 L CB -2.480 39.524 42.059 -0.091 0.000 0.943 27 L HN 1.189 nan 8.230 nan 0.000 0.452 28 Q N -1.209 118.635 119.800 0.073 0.000 2.392 28 Q HA 0.615 4.956 4.340 0.001 0.000 0.219 28 Q C 1.396 177.442 176.000 0.076 0.000 0.895 28 Q CA 0.925 56.763 55.803 0.059 0.000 0.929 28 Q CB -0.908 27.853 28.738 0.038 0.000 1.077 28 Q HN 1.680 nan 8.270 nan 0.000 0.532 29 L N 0.891 122.176 121.223 0.104 0.000 2.461 29 L HA 0.735 5.075 4.340 0.001 0.000 0.272 29 L C 0.507 177.432 176.870 0.092 0.000 1.197 29 L CA 0.052 54.944 54.840 0.087 0.000 0.836 29 L CB -0.599 41.507 42.059 0.080 0.000 1.105 29 L HN 0.753 nan 8.230 nan 0.000 0.477 30 E N 0.866 121.103 120.200 0.062 0.000 2.183 30 E HA 0.648 4.998 4.350 0.001 0.000 0.271 30 E C 1.125 177.751 176.600 0.042 0.000 0.919 30 E CA -0.147 56.288 56.400 0.057 0.000 0.781 30 E CB 1.277 31.002 29.700 0.042 0.000 1.140 30 E HN 2.772 nan 8.360 nan 0.000 0.402 31 G N -1.576 107.251 108.800 0.045 0.000 2.175 31 G HA2 0.096 4.057 3.960 0.001 0.000 0.244 31 G HA3 0.096 4.057 3.960 0.001 0.000 0.244 31 G C 0.578 175.489 174.900 0.017 0.000 0.982 31 G CA 0.327 45.445 45.100 0.029 0.000 0.641 31 G HN 2.059 nan 8.290 nan 0.000 0.527 32 Y N -0.035 120.268 120.300 0.004 0.000 2.320 32 Y HA 0.868 5.418 4.550 0.001 0.000 0.324 32 Y C 0.426 176.277 175.900 -0.081 0.000 1.190 32 Y CA 0.094 58.154 58.100 -0.068 0.000 1.215 32 Y CB 0.366 38.737 38.460 -0.149 0.000 1.221 32 Y HN 1.212 nan 8.280 nan 0.000 0.486 33 K N 2.554 122.921 120.400 -0.055 0.000 2.130 33 K HA 0.567 4.888 4.320 0.001 0.000 0.268 33 K C -0.674 175.912 176.600 -0.023 0.000 0.983 33 K CA -0.554 55.777 56.287 0.072 0.000 0.893 33 K CB 0.331 32.965 32.500 0.223 0.000 1.066 33 K HN 0.979 nan 8.250 nan 0.000 0.450 34 H N -0.088 119.131 119.070 0.248 0.000 2.472 34 H HA 0.714 5.270 4.556 0.001 0.000 0.338 34 H C -0.724 174.693 175.328 0.149 0.000 1.133 34 H CA -0.448 55.726 56.048 0.210 0.000 1.216 34 H CB 2.041 31.946 29.762 0.237 0.000 1.497 34 H HN 0.851 nan 8.280 nan 0.000 0.500 35 A N 2.224 125.137 122.820 0.155 0.000 2.422 35 A HA 0.509 4.829 4.320 0.001 0.000 0.302 35 A C -0.809 176.792 177.584 0.028 0.000 1.041 35 A CA -0.507 51.483 52.037 -0.077 0.000 0.708 35 A CB 0.897 19.705 19.000 -0.321 0.000 1.257 35 A HN 0.717 nan 8.150 nan 0.000 0.414 36 C N 2.546 121.759 119.300 -0.145 0.000 2.411 36 C HA 0.884 5.344 4.460 0.001 0.000 0.330 36 C C -0.326 174.424 174.990 -0.399 0.000 1.224 36 C CA -0.430 58.549 59.018 -0.065 0.000 1.770 36 C CB 0.433 28.139 27.740 -0.056 0.000 2.297 36 C HN 0.870 nan 8.230 nan 0.000 0.507 37 H N 0.461 119.674 119.070 0.238 0.000 2.930 37 H HA 0.707 5.263 4.556 0.001 0.000 0.371 37 H C -0.628 174.848 175.328 0.248 0.000 1.169 37 H CA -0.239 55.960 56.048 0.252 0.000 1.157 37 H CB 2.080 32.037 29.762 0.326 0.000 1.789 37 H HN 0.803 nan 8.280 nan 0.000 0.547 38 A N 2.220 125.208 122.820 0.280 0.000 2.414 38 A HA 0.458 4.778 4.320 0.001 0.000 0.306 38 A C -1.239 176.368 177.584 0.038 0.000 1.054 38 A CA -0.685 51.388 52.037 0.059 0.000 0.724 38 A CB 1.608 20.632 19.000 0.041 0.000 1.267 38 A HN 0.415 nan 8.150 nan 0.000 0.418 39 L N 3.439 124.530 121.223 -0.220 0.000 2.255 39 L HA 0.546 4.887 4.340 0.001 0.000 0.289 39 L C -0.985 175.953 176.870 0.114 0.000 1.046 39 L CA -0.053 54.777 54.840 -0.016 0.000 0.816 39 L CB 0.053 42.039 42.059 -0.120 0.000 1.197 39 L HN 0.572 nan 8.230 nan 0.000 0.427 40 L N 6.240 127.575 121.223 0.186 0.000 2.292 40 L HA 0.521 4.862 4.340 0.001 0.000 0.284 40 L C -0.519 176.479 176.870 0.213 0.000 1.065 40 L CA -0.614 54.316 54.840 0.150 0.000 0.806 40 L CB 0.810 42.928 42.059 0.099 0.000 1.175 40 L HN 0.828 nan 8.230 nan 0.000 0.431 41 H N 1.396 120.492 119.070 0.043 0.000 3.012 41 H HA 0.873 5.429 4.556 0.001 0.000 0.367 41 H C -1.504 173.838 175.328 0.025 0.000 1.211 41 H CA -0.888 55.185 56.048 0.042 0.000 1.139 41 H CB 1.752 31.541 29.762 0.044 0.000 1.838 41 H HN 0.669 nan 8.280 nan 0.000 0.550 42 A N 2.362 125.184 122.820 0.004 0.000 2.515 42 A HA 0.641 4.961 4.320 0.001 0.000 0.298 42 A C -3.036 174.573 177.584 0.041 0.000 1.059 42 A CA -1.970 50.039 52.037 -0.046 0.000 0.698 42 A CB 1.433 20.412 19.000 -0.036 0.000 1.289 42 A HN 0.634 nan 8.150 nan 0.000 0.404 43 P HA 0.372 nan 4.420 nan 0.000 0.274 43 P C -0.325 176.991 177.300 0.027 0.000 1.237 43 P CA -0.016 63.109 63.100 0.043 0.000 0.793 43 P CB 1.490 33.208 31.700 0.029 0.000 0.977 44 S N 0.465 116.182 115.700 0.028 0.000 2.546 44 S HA 0.232 4.702 4.470 0.001 0.000 0.272 44 S C 0.186 174.795 174.600 0.015 0.000 1.140 44 S CA -0.564 57.647 58.200 0.019 0.000 0.920 44 S CB 1.081 64.294 63.200 0.022 0.000 1.083 44 S HN 0.245 nan 8.310 nan 0.000 0.476 45 Q N 1.810 121.614 119.800 0.007 0.000 2.319 45 Q HA 0.348 4.688 4.340 0.001 0.000 0.202 45 Q C 0.717 176.714 176.000 -0.004 0.000 0.896 45 Q CA 0.147 55.952 55.803 0.003 0.000 0.942 45 Q CB 0.277 29.015 28.738 0.001 0.000 1.083 45 Q HN 0.724 nan 8.270 nan 0.000 0.510 46 A N 1.602 124.418 122.820 -0.007 0.000 2.462 46 A HA 0.259 4.580 4.320 0.001 0.000 0.243 46 A C -0.103 177.458 177.584 -0.039 0.000 1.076 46 A CA 0.092 52.115 52.037 -0.022 0.000 0.773 46 A CB 0.315 19.300 19.000 -0.024 0.000 1.010 46 A HN 0.051 nan 8.150 nan 0.000 0.493 47 K N 1.633 121.998 120.400 -0.058 0.000 2.358 47 K HA 0.388 4.709 4.320 0.001 0.000 0.260 47 K C -0.914 175.590 176.600 -0.159 0.000 0.956 47 K CA -0.687 55.546 56.287 -0.090 0.000 0.834 47 K CB 1.789 34.256 32.500 -0.054 0.000 1.102 47 K HN 0.594 nan 8.250 nan 0.000 0.431 48 L N 4.271 125.320 121.223 -0.289 0.000 2.453 48 L HA 0.106 4.446 4.340 0.001 0.000 0.272 48 L C -0.152 176.451 176.870 -0.446 0.000 1.182 48 L CA 0.738 55.251 54.840 -0.545 0.000 0.858 48 L CB -0.544 41.010 42.059 -0.842 0.000 1.120 48 L HN 0.750 nan 8.230 nan 0.000 0.474 49 F N 3.193 123.092 119.950 -0.085 0.000 3.082 49 F HA -0.333 4.194 4.527 -0.000 0.000 0.272 49 F C 0.943 176.712 175.800 -0.052 0.000 0.936 49 F CA 0.681 58.644 58.000 -0.062 0.000 0.920 49 F CB -1.915 37.046 39.000 -0.066 0.000 0.901 49 F HN 0.742 nan 8.300 nan 0.000 0.695 50 D N -0.926 119.500 120.400 0.044 0.000 2.792 50 D HA -0.259 4.381 4.640 0.001 0.000 0.231 50 D C 1.247 177.562 176.300 0.026 0.000 1.160 50 D CA 1.427 55.441 54.000 0.022 0.000 0.697 50 D CB -0.675 40.145 40.800 0.033 0.000 1.070 50 D HN 0.799 nan 8.370 nan 0.000 0.426 51 R N -0.925 119.585 120.500 0.017 0.000 3.350 51 R HA 0.106 4.447 4.340 0.001 0.000 0.148 51 R C -0.103 176.186 176.300 -0.018 0.000 0.732 51 R CA 0.026 56.141 56.100 0.024 0.000 1.152 51 R CB 0.777 31.125 30.300 0.079 0.000 1.613 51 R HN -0.024 nan 8.270 nan 0.000 0.529 52 V N 4.805 124.672 119.914 -0.078 0.000 2.348 52 V HA 0.363 4.483 4.120 0.001 0.000 0.270 52 V C -2.379 173.618 176.094 -0.161 0.000 1.037 52 V CA -1.860 60.349 62.300 -0.153 0.000 0.872 52 V CB 1.255 32.878 31.823 -0.333 0.000 1.002 52 V HN 0.195 nan 8.190 nan 0.000 0.464 53 P HA 0.161 nan 4.420 nan 0.000 0.266 53 P C 0.988 178.314 177.300 0.043 0.000 1.215 53 P CA -0.110 62.981 63.100 -0.015 0.000 0.763 53 P CB 0.573 32.282 31.700 0.014 0.000 0.806 54 I N 3.252 123.848 120.570 0.043 0.000 2.286 54 I HA -0.215 3.955 4.170 0.001 0.000 0.248 54 I C 1.833 178.004 176.117 0.091 0.000 1.115 54 I CA 1.328 62.697 61.300 0.115 0.000 1.392 54 I CB -1.002 37.031 38.000 0.056 0.000 1.065 54 I HN 0.615 nan 8.210 nan 0.000 0.418 55 R N -0.566 119.967 120.500 0.056 0.000 1.247 55 R HA -0.261 4.079 4.340 0.001 0.000 0.031 55 R C 1.083 177.411 176.300 0.046 0.000 0.958 55 R CA 2.056 58.183 56.100 0.046 0.000 1.979 55 R CB -1.132 29.196 30.300 0.047 0.000 0.185 55 R HN 0.295 nan 8.270 nan 0.000 0.728 56 R N 0.644 121.174 120.500 0.050 0.000 2.651 56 R HA 0.500 4.841 4.340 0.001 0.000 0.278 56 R C -1.479 174.855 176.300 0.057 0.000 1.010 56 R CA -0.532 55.607 56.100 0.066 0.000 0.896 56 R CB 2.569 32.918 30.300 0.082 0.000 1.211 56 R HN -0.001 nan 8.270 nan 0.000 0.456 57 V N 5.128 125.085 119.914 0.071 0.000 2.383 57 V HA 0.397 4.518 4.120 0.001 0.000 0.275 57 V C -0.726 175.432 176.094 0.106 0.000 1.036 57 V CA -0.596 61.740 62.300 0.060 0.000 0.889 57 V CB 1.271 33.122 31.823 0.046 0.000 0.985 57 V HN 0.487 nan 8.190 nan 0.000 0.459 58 L N 6.215 127.491 121.223 0.087 0.000 2.349 58 L HA 0.519 4.860 4.340 0.001 0.000 0.278 58 L C -0.253 176.706 176.870 0.147 0.000 0.996 58 L CA -0.004 54.926 54.840 0.151 0.000 0.825 58 L CB 1.685 43.822 42.059 0.131 0.000 1.243 58 L HN 0.439 nan 8.230 nan 0.000 0.412 59 L N 4.532 125.877 121.223 0.203 0.000 2.305 59 L HA 0.536 4.877 4.340 0.001 0.000 0.281 59 L C 0.075 177.095 176.870 0.249 0.000 1.085 59 L CA 0.090 55.041 54.840 0.185 0.000 0.813 59 L CB 0.958 43.117 42.059 0.167 0.000 1.157 59 L HN 0.642 nan 8.230 nan 0.000 0.436 60 M N 4.220 123.903 119.600 0.138 0.000 2.846 60 M HA 0.644 5.125 4.480 0.001 0.000 0.282 60 M C -0.673 175.658 176.300 0.051 0.000 1.266 60 M CA -0.752 54.576 55.300 0.047 0.000 0.766 60 M CB 2.770 35.337 32.600 -0.055 0.000 1.739 60 M HN 0.585 nan 8.290 nan 0.000 0.442 61 M N 0.511 120.110 119.600 -0.002 0.000 2.569 61 M HA 0.633 5.114 4.480 0.001 0.000 0.279 61 M C -1.654 174.620 176.300 -0.044 0.000 1.253 61 M CA -0.935 54.374 55.300 0.016 0.000 0.867 61 M CB 2.447 35.086 32.600 0.064 0.000 1.727 61 M HN 0.622 nan 8.290 nan 0.000 0.467 62 M N 2.573 122.156 119.600 -0.029 0.000 2.120 62 M HA 0.463 4.944 4.480 0.001 0.000 0.354 62 M C -0.839 175.436 176.300 -0.042 0.000 1.287 62 M CA 0.393 55.651 55.300 -0.070 0.000 1.103 62 M CB 0.586 33.155 32.600 -0.053 0.000 1.623 62 M HN 0.740 nan 8.290 nan 0.000 0.471 63 R N 3.625 124.064 120.500 -0.102 0.000 2.577 63 R HA 0.318 4.658 4.340 0.001 0.000 0.269 63 R C 0.831 177.062 176.300 -0.116 0.000 1.084 63 R CA -0.174 55.871 56.100 -0.092 0.000 1.163 63 R CB 0.159 30.304 30.300 -0.259 0.000 1.100 63 R HN 0.831 nan 8.270 nan 0.000 0.547 64 F N 0.325 120.271 119.950 -0.007 0.000 2.287 64 F HA -0.184 4.343 4.527 0.001 0.000 0.301 64 F C 1.102 176.893 175.800 -0.014 0.000 1.069 64 F CA 1.119 59.113 58.000 -0.011 0.000 1.372 64 F CB -0.421 38.581 39.000 0.004 0.000 1.056 64 F HN 0.509 nan 8.300 nan 0.000 0.523 65 D N -0.878 118.981 120.400 -0.902 0.000 2.328 65 D HA 0.217 4.857 4.640 0.001 0.000 0.221 65 D C 1.888 178.006 176.300 -0.305 0.000 1.072 65 D CA 0.478 54.126 54.000 -0.586 0.000 0.850 65 D CB -0.112 40.243 40.800 -0.741 0.000 0.922 65 D HN 0.499 nan 8.370 nan 0.000 0.516 66 G N 0.174 108.823 108.800 -0.252 0.000 2.175 66 G HA2 -0.294 3.666 3.960 0.001 0.000 0.244 66 G HA3 -0.294 3.666 3.960 0.001 0.000 0.244 66 G C 0.319 175.091 174.900 -0.213 0.000 0.982 66 G CA -0.089 44.904 45.100 -0.178 0.000 0.641 66 G HN 0.472 nan 8.290 nan 0.000 0.527 67 R N -0.406 119.938 120.500 -0.261 0.000 2.643 67 R HA 0.739 5.079 4.340 0.001 0.000 0.272 67 R C 0.442 176.555 176.300 -0.312 0.000 0.995 67 R CA -0.827 55.101 56.100 -0.286 0.000 1.032 67 R CB 1.035 31.183 30.300 -0.253 0.000 1.126 67 R HN 0.174 nan 8.270 nan 0.000 0.505 68 L N 0.829 121.789 121.223 -0.439 0.000 2.350 68 L HA 0.559 4.899 4.340 0.001 0.000 0.275 68 L C 0.694 177.376 176.870 -0.312 0.000 1.099 68 L CA -0.125 54.445 54.840 -0.450 0.000 0.808 68 L CB 1.370 42.941 42.059 -0.813 0.000 1.149 68 L HN 0.828 nan 8.230 nan 0.000 0.442 69 G N 1.447 110.100 108.800 -0.246 0.000 2.606 69 G HA2 0.530 4.490 3.960 0.001 0.000 0.300 69 G HA3 0.530 4.490 3.960 0.001 0.000 0.300 69 G C -1.739 173.006 174.900 -0.258 0.000 1.360 69 G CA -0.618 44.338 45.100 -0.240 0.000 0.783 69 G HN 0.244 nan 8.290 nan 0.000 0.484 70 F N 1.513 121.477 119.950 0.024 0.000 2.397 70 F HA 0.490 5.018 4.527 0.000 0.000 0.331 70 F C -1.454 174.479 175.800 0.221 0.000 1.090 70 F CA -1.743 56.348 58.000 0.151 0.000 1.065 70 F CB 2.029 41.182 39.000 0.254 0.000 1.184 70 F HN 0.113 nan 8.300 nan 0.000 0.499 71 P HA 0.358 nan 4.420 nan 0.000 0.269 71 P C 0.058 177.587 177.300 0.382 0.000 1.215 71 P CA 0.224 63.527 63.100 0.338 0.000 0.780 71 P CB 1.122 32.963 31.700 0.235 0.000 0.898 72 G N -0.268 108.685 108.800 0.256 0.000 2.291 72 G HA2 0.471 4.432 3.960 0.001 0.000 0.249 72 G HA3 0.471 4.432 3.960 0.001 0.000 0.249 72 G C -0.587 174.292 174.900 -0.034 0.000 1.340 72 G CA 0.421 45.537 45.100 0.028 0.000 1.017 72 G HN 0.901 nan 8.290 nan 0.000 0.470 73 G N -1.893 106.723 108.800 -0.306 0.000 2.368 73 G HA2 0.549 4.510 3.960 0.001 0.000 0.269 73 G HA3 0.549 4.510 3.960 0.001 0.000 0.269 73 G C -0.944 173.834 174.900 -0.203 0.000 1.291 73 G CA -0.188 44.806 45.100 -0.176 0.000 0.903 73 G HN 1.084 nan 8.290 nan 0.000 0.483 74 F N 0.264 120.236 119.950 0.036 0.000 2.450 74 F HA 0.568 5.095 4.527 0.001 0.000 0.339 74 F C 1.122 176.945 175.800 0.039 0.000 1.146 74 F CA 1.035 59.069 58.000 0.057 0.000 1.267 74 F CB 1.193 40.235 39.000 0.069 0.000 1.178 74 F HN 0.779 nan 8.300 nan 0.000 0.585 75 V N -0.060 120.008 119.914 0.257 0.000 2.697 75 V HA 0.471 4.591 4.120 0.001 0.000 0.300 75 V C -0.681 175.499 176.094 0.144 0.000 1.115 75 V CA -0.747 61.639 62.300 0.142 0.000 0.912 75 V CB 0.900 32.764 31.823 0.067 0.000 1.024 75 V HN 0.835 nan 8.190 nan 0.000 0.431 76 D N 3.475 123.934 120.400 0.098 0.000 2.368 76 D HA 0.517 5.157 4.640 0.001 0.000 0.268 76 D C 1.322 177.642 176.300 0.034 0.000 1.298 76 D CA 0.873 54.920 54.000 0.078 0.000 0.938 76 D CB 0.627 41.455 40.800 0.047 0.000 1.101 76 D HN 1.857 nan 8.370 nan 0.000 0.509 77 T N 0.281 114.853 114.554 0.030 0.000 2.665 77 T HA -0.050 4.301 4.350 0.001 0.000 0.268 77 T C 2.419 177.077 174.700 -0.071 0.000 1.035 77 T CA 3.319 65.357 62.100 -0.104 0.000 1.151 77 T CB -0.461 68.291 68.868 -0.194 0.000 0.862 77 T HN 0.805 nan 8.240 nan 0.000 0.438 78 R N 1.071 121.559 120.500 -0.020 0.000 2.148 78 R HA 0.266 4.607 4.340 0.001 0.000 0.223 78 R C 2.322 178.611 176.300 -0.017 0.000 1.088 78 R CA 1.801 57.891 56.100 -0.017 0.000 0.985 78 R CB -1.847 28.455 30.300 0.003 0.000 0.880 78 R HN 0.817 nan 8.270 nan 0.000 0.451 79 D N -0.319 120.074 120.400 -0.012 0.000 2.081 79 D HA 0.406 5.046 4.640 0.001 0.000 0.194 79 D C 1.219 177.506 176.300 -0.021 0.000 0.986 79 D CA 2.775 56.769 54.000 -0.011 0.000 0.837 79 D CB -0.392 40.407 40.800 -0.002 0.000 0.985 79 D HN 1.033 nan 8.370 nan 0.000 0.448 80 I N -1.057 119.495 120.570 -0.029 0.000 3.279 80 I HA 0.649 4.820 4.170 0.001 0.000 0.315 80 I C 0.632 176.715 176.117 -0.057 0.000 1.187 80 I CA -0.322 60.955 61.300 -0.038 0.000 0.953 80 I CB 1.426 39.408 38.000 -0.030 0.000 1.279 80 I HN 0.708 nan 8.210 nan 0.000 0.465 81 S N 0.939 116.603 115.700 -0.060 0.000 2.573 81 S HA 0.365 4.835 4.470 0.001 0.000 0.277 81 S C 1.072 175.618 174.600 -0.090 0.000 1.346 81 S CA 0.168 58.321 58.200 -0.078 0.000 1.034 81 S CB 0.236 63.397 63.200 -0.064 0.000 0.879 81 S HN 1.045 nan 8.310 nan 0.000 0.528 82 L N 0.981 122.134 121.223 -0.116 0.000 2.263 82 L HA -0.156 4.185 4.340 0.001 0.000 0.216 82 L C 2.496 179.290 176.870 -0.127 0.000 1.111 82 L CA 1.354 56.122 54.840 -0.119 0.000 0.773 82 L CB -0.612 41.353 42.059 -0.156 0.000 0.906 82 L HN 0.753 nan 8.230 nan 0.000 0.439 83 E N -0.165 119.973 120.200 -0.102 0.000 2.086 83 E HA -0.148 4.203 4.350 0.001 0.000 0.190 83 E C 2.291 178.818 176.600 -0.121 0.000 0.975 83 E CA 1.286 57.602 56.400 -0.140 0.000 0.813 83 E CB -0.424 29.242 29.700 -0.056 0.000 0.768 83 E HN 0.598 nan 8.360 nan 0.000 0.457 84 E N 1.951 122.103 120.200 -0.081 0.000 2.153 84 E HA -0.082 4.269 4.350 0.001 0.000 0.194 84 E C 2.200 178.764 176.600 -0.060 0.000 0.988 84 E CA 1.413 57.777 56.400 -0.061 0.000 0.811 84 E CB -1.202 28.471 29.700 -0.045 0.000 0.746 84 E HN 0.381 nan 8.360 nan 0.000 0.466 85 G N -0.011 108.747 108.800 -0.070 0.000 2.395 85 G HA2 0.061 4.021 3.960 0.001 0.000 0.214 85 G HA3 0.061 4.021 3.960 0.001 0.000 0.214 85 G C 1.737 176.591 174.900 -0.076 0.000 1.177 85 G CA 0.923 45.992 45.100 -0.051 0.000 0.794 85 G HN 0.466 nan 8.290 nan 0.000 0.532 86 L N 0.927 122.065 121.223 -0.142 0.000 1.989 86 L HA 0.045 4.385 4.340 0.001 0.000 0.211 86 L C 2.688 179.478 176.870 -0.133 0.000 1.071 86 L CA 2.651 57.376 54.840 -0.192 0.000 0.749 86 L CB -0.531 41.286 42.059 -0.402 0.000 0.890 86 L HN 0.252 nan 8.230 nan 0.000 0.431 87 K N -0.865 119.461 120.400 -0.124 0.000 2.103 87 K HA -0.243 4.077 4.320 0.001 0.000 0.207 87 K C 2.281 178.856 176.600 -0.041 0.000 1.048 87 K CA 1.845 58.088 56.287 -0.075 0.000 0.930 87 K CB -0.071 32.389 32.500 -0.067 0.000 0.716 87 K HN 0.402 nan 8.250 nan 0.000 0.444 88 R N 1.322 121.800 120.500 -0.036 0.000 2.062 88 R HA -0.092 4.248 4.340 0.001 0.000 0.231 88 R C 2.055 178.353 176.300 -0.003 0.000 1.136 88 R CA 1.671 57.762 56.100 -0.015 0.000 0.948 88 R CB -1.316 28.978 30.300 -0.010 0.000 0.845 88 R HN 0.293 nan 8.270 nan 0.000 0.430 89 E N 1.084 121.279 120.200 -0.008 0.000 2.070 89 E HA -0.148 4.203 4.350 0.001 0.000 0.197 89 E C 2.218 178.833 176.600 0.025 0.000 1.004 89 E CA 1.473 57.880 56.400 0.011 0.000 0.805 89 E CB -0.377 29.316 29.700 -0.011 0.000 0.744 89 E HN 0.596 nan 8.360 nan 0.000 0.451 90 L N 0.471 121.699 121.223 0.009 0.000 2.012 90 L HA -0.212 4.129 4.340 0.001 0.000 0.210 90 L C 2.666 179.554 176.870 0.031 0.000 1.073 90 L CA 1.537 56.393 54.840 0.027 0.000 0.748 90 L CB -0.472 41.592 42.059 0.007 0.000 0.891 90 L HN 0.183 nan 8.230 nan 0.000 0.431 91 E N 0.170 120.380 120.200 0.016 0.000 2.118 91 E HA -0.283 4.067 4.350 0.001 0.000 0.195 91 E C 2.112 178.729 176.600 0.028 0.000 0.992 91 E CA 1.328 57.738 56.400 0.018 0.000 0.804 91 E CB 0.064 29.769 29.700 0.008 0.000 0.741 91 E HN 0.393 nan 8.360 nan 0.000 0.458 92 E N -0.304 119.915 120.200 0.032 0.000 2.208 92 E HA -0.169 4.182 4.350 0.001 0.000 0.193 92 E C 1.416 178.051 176.600 0.058 0.000 0.988 92 E CA 0.882 57.306 56.400 0.040 0.000 0.828 92 E CB 0.203 29.927 29.700 0.039 0.000 0.763 92 E HN 0.291 nan 8.360 nan 0.000 0.478 93 E N -0.872 119.369 120.200 0.068 0.000 2.447 93 E HA 0.111 4.461 4.350 0.001 0.000 0.204 93 E C 1.509 178.164 176.600 0.091 0.000 0.977 93 E CA -0.057 56.398 56.400 0.092 0.000 0.950 93 E CB 0.675 30.443 29.700 0.114 0.000 0.975 93 E HN 0.185 nan 8.360 nan 0.000 0.496 94 L N -0.876 120.389 121.223 0.070 0.000 2.749 94 L HA 0.350 4.690 4.340 0.001 0.000 0.242 94 L C 0.876 177.769 176.870 0.038 0.000 1.103 94 L CA 0.190 55.065 54.840 0.059 0.000 0.906 94 L CB 0.871 42.966 42.059 0.059 0.000 1.228 94 L HN 0.141 nan 8.230 nan 0.000 0.517 95 G N 0.537 109.358 108.800 0.034 0.000 2.566 95 G HA2 -0.156 3.805 3.960 0.001 0.000 0.599 95 G HA3 -0.156 3.805 3.960 0.001 0.000 0.599 95 G C -2.386 172.523 174.900 0.015 0.000 1.292 95 G CA -0.324 44.789 45.100 0.022 0.000 0.922 95 G HN -0.119 nan 8.290 nan 0.000 0.514 96 P HA -0.133 nan 4.420 nan 0.000 0.215 96 P C 2.231 179.533 177.300 0.004 0.000 1.157 96 P CA 3.159 66.263 63.100 0.006 0.000 0.874 96 P CB -0.405 31.297 31.700 0.003 0.000 0.790 97 A N 0.561 123.383 122.820 0.003 0.000 2.001 97 A HA -0.222 4.098 4.320 0.001 0.000 0.224 97 A C 2.321 179.906 177.584 0.002 0.000 1.203 97 A CA 1.858 53.896 52.037 0.002 0.000 0.667 97 A CB -1.646 17.356 19.000 0.002 0.000 0.823 97 A HN 0.137 nan 8.150 nan 0.000 0.473 98 L N -1.245 119.981 121.223 0.005 0.000 2.275 98 L HA -0.129 4.212 4.340 0.001 0.000 0.215 98 L C 2.916 179.784 176.870 -0.003 0.000 1.119 98 L CA 1.546 56.388 54.840 0.003 0.000 0.790 98 L CB -1.530 40.534 42.059 0.008 0.000 0.919 98 L HN 0.514 nan 8.230 nan 0.000 0.443 99 A N -0.113 122.706 122.820 -0.003 0.000 2.139 99 A HA -0.176 4.145 4.320 0.001 0.000 0.221 99 A C 1.887 179.467 177.584 -0.007 0.000 1.159 99 A CA 1.987 54.021 52.037 -0.005 0.000 0.662 99 A CB -0.657 18.341 19.000 -0.004 0.000 0.796 99 A HN 0.535 nan 8.150 nan 0.000 0.463 100 T N -3.732 110.818 114.554 -0.006 0.000 3.134 100 T HA 0.559 4.910 4.350 0.001 0.000 0.260 100 T C 0.269 174.964 174.700 -0.008 0.000 1.027 100 T CA 0.320 62.416 62.100 -0.007 0.000 0.913 100 T CB -0.471 68.394 68.868 -0.006 0.000 1.046 100 T HN 0.598 nan 8.240 nan 0.000 0.553 101 V N 0.741 120.650 119.914 -0.009 0.000 2.465 101 V HA 0.869 4.989 4.120 0.001 0.000 0.279 101 V C 1.274 177.361 176.094 -0.012 0.000 1.045 101 V CA -0.156 62.137 62.300 -0.011 0.000 0.938 101 V CB 0.182 31.999 31.823 -0.010 0.000 0.986 101 V HN 0.393 nan 8.190 nan 0.000 0.467 102 E N 4.535 124.729 120.200 -0.008 0.000 2.007 102 E HA 0.223 4.573 4.350 0.001 0.000 0.194 102 E C 1.836 178.435 176.600 -0.002 0.000 0.999 102 E CA 2.434 58.832 56.400 -0.004 0.000 0.811 102 E CB -1.299 28.402 29.700 0.002 0.000 0.762 102 E HN 2.747 nan 8.360 nan 0.000 0.450 103 V N 1.803 121.720 119.914 0.007 0.000 5.726 103 V HA -0.159 3.961 4.120 0.001 0.000 0.260 103 V C 0.987 177.113 176.094 0.053 0.000 0.657 103 V CA 2.066 64.377 62.300 0.018 0.000 0.584 103 V CB -2.820 28.966 31.823 -0.060 0.000 0.241 103 V HN 1.117 nan 8.190 nan 0.000 0.652 104 T N -1.623 112.979 114.554 0.080 0.000 2.715 104 T HA 0.628 4.979 4.350 0.001 0.000 0.320 104 T C 1.437 176.237 174.700 0.167 0.000 1.046 104 T CA 1.474 63.626 62.100 0.087 0.000 0.983 104 T CB 0.908 69.809 68.868 0.055 0.000 1.183 104 T HN 2.052 nan 8.240 nan 0.000 0.522 105 E N 0.199 120.470 120.200 0.117 0.000 2.150 105 E HA -0.143 4.208 4.350 0.001 0.000 0.193 105 E C 1.739 178.406 176.600 0.112 0.000 0.985 105 E CA 1.624 58.094 56.400 0.117 0.000 0.814 105 E CB -1.272 28.451 29.700 0.039 0.000 0.752 105 E HN 0.821 nan 8.360 nan 0.000 0.466 106 D N 1.168 121.616 120.400 0.080 0.000 2.265 106 D HA -0.132 4.508 4.640 0.001 0.000 0.208 106 D C 0.938 177.266 176.300 0.047 0.000 0.977 106 D CA 1.247 55.280 54.000 0.055 0.000 0.871 106 D CB -0.163 40.660 40.800 0.039 0.000 0.925 106 D HN 0.471 nan 8.370 nan 0.000 0.485 107 D N -0.386 120.067 120.400 0.088 0.000 2.348 107 D HA -0.070 4.571 4.640 0.001 0.000 0.211 107 D C 0.814 177.068 176.300 -0.076 0.000 0.998 107 D CA -0.112 53.935 54.000 0.079 0.000 0.873 107 D CB 0.008 40.920 40.800 0.186 0.000 0.925 107 D HN 0.316 nan 8.370 nan 0.000 0.524 108 Y N 1.218 121.312 120.300 -0.344 0.000 2.652 108 Y HA -0.059 4.491 4.550 0.001 0.000 0.344 108 Y C 1.427 177.045 175.900 -0.470 0.000 1.254 108 Y CA 0.524 58.115 58.100 -0.847 0.000 1.480 108 Y CB 0.716 38.846 38.460 -0.550 0.000 1.345 108 Y HN -0.327 nan 8.280 nan 0.000 0.617 109 R N 1.028 120.588 120.500 -1.565 0.000 3.350 109 R HA 0.250 4.591 4.340 0.001 0.000 0.148 109 R C -1.085 174.656 176.300 -0.933 0.000 0.732 109 R CA 0.863 56.414 56.100 -0.914 0.000 1.152 109 R CB 0.180 30.140 30.300 -0.568 0.000 1.613 109 R HN 0.770 nan 8.270 nan 0.000 0.529 110 S N -2.162 112.940 115.700 -0.997 0.000 2.615 110 S HA 0.775 5.245 4.470 0.001 0.000 0.268 110 S C -1.228 173.322 174.600 -0.083 0.000 1.146 110 S CA -0.228 57.700 58.200 -0.454 0.000 0.818 110 S CB 1.135 64.099 63.200 -0.393 0.000 1.111 110 S HN 0.304 nan 8.310 nan 0.000 0.465 111 S N -0.284 115.463 115.700 0.080 0.000 2.736 111 S HA 0.823 5.294 4.470 0.001 0.000 0.285 111 S C -0.353 174.242 174.600 -0.007 0.000 1.163 111 S CA -0.172 58.095 58.200 0.112 0.000 1.025 111 S CB 0.899 64.301 63.200 0.337 0.000 1.030 111 S HN 1.476 nan 8.310 nan 0.000 0.486 112 Q N 0.525 120.281 119.800 -0.074 0.000 2.235 112 Q HA 0.883 5.224 4.340 0.001 0.000 0.256 112 Q C -0.489 175.463 176.000 -0.080 0.000 0.951 112 Q CA -0.964 54.797 55.803 -0.070 0.000 0.890 112 Q CB 1.720 30.408 28.738 -0.083 0.000 1.279 112 Q HN 1.820 nan 8.270 nan 0.000 0.444 113 V N 0.677 120.560 119.914 -0.052 0.000 2.487 113 V HA 0.961 5.082 4.120 0.001 0.000 0.298 113 V C -0.040 176.032 176.094 -0.037 0.000 1.028 113 V CA 0.278 62.548 62.300 -0.049 0.000 0.860 113 V CB 1.099 32.906 31.823 -0.028 0.000 0.991 113 V HN 1.452 nan 8.190 nan 0.000 0.427 114 R N 3.846 124.325 120.500 -0.037 0.000 2.923 114 R HA 0.872 5.213 4.340 0.001 0.000 0.252 114 R C -0.053 176.238 176.300 -0.015 0.000 1.130 114 R CA -0.158 55.928 56.100 -0.023 0.000 1.043 114 R CB 1.008 31.295 30.300 -0.021 0.000 1.205 114 R HN 0.794 nan 8.270 nan 0.000 0.495 115 E N -0.664 119.531 120.200 -0.008 0.000 3.029 115 E HA 0.166 4.516 4.350 0.001 0.000 0.196 115 E C 1.136 177.738 176.600 0.003 0.000 0.973 115 E CA 0.464 56.863 56.400 -0.002 0.000 1.242 115 E CB -0.044 29.655 29.700 -0.002 0.000 1.056 115 E HN 0.857 nan 8.360 nan 0.000 0.469 116 H N 1.612 120.685 119.070 0.005 0.000 2.663 116 H HA 0.274 4.830 4.556 0.001 0.000 0.319 116 H C -0.515 174.824 175.328 0.018 0.000 1.063 116 H CA 0.858 56.912 56.048 0.009 0.000 1.393 116 H CB -1.952 27.814 29.762 0.007 0.000 1.550 116 H HN 0.199 nan 8.280 nan 0.000 0.689 117 P HA 0.522 nan 4.420 nan 0.000 0.235 117 P C 0.134 177.464 177.300 0.049 0.000 1.720 117 P CA 1.654 64.780 63.100 0.043 0.000 1.003 117 P CB -2.064 29.674 31.700 0.063 0.000 1.968 118 Q N -1.321 118.498 119.800 0.032 0.000 2.416 118 Q HA 0.311 4.652 4.340 0.001 0.000 0.353 118 Q C 0.601 176.619 176.000 0.031 0.000 1.408 118 Q CA 1.634 57.454 55.803 0.028 0.000 0.939 118 Q CB -2.866 25.887 28.738 0.026 0.000 1.112 118 Q HN 2.198 nan 8.270 nan 0.000 0.321 119 K N -1.913 118.496 120.400 0.016 0.000 5.105 119 K HA 0.146 4.467 4.320 0.001 0.000 0.434 119 K C 0.693 177.291 176.600 -0.004 0.000 0.960 119 K CA 1.419 57.707 56.287 0.002 0.000 1.082 119 K CB -1.917 30.581 32.500 -0.004 0.000 1.944 119 K HN 2.361 nan 8.250 nan 0.000 0.317 120 C N 0.682 119.976 119.300 -0.010 0.000 2.399 120 C HA 0.972 5.432 4.460 0.001 0.000 0.348 120 C C 0.447 175.383 174.990 -0.090 0.000 1.183 120 C CA 0.282 59.287 59.018 -0.022 0.000 2.023 120 C CB 1.057 28.807 27.740 0.017 0.000 2.361 120 C HN 1.854 nan 8.230 nan 0.000 0.521 121 V N 3.647 123.471 119.914 -0.150 0.000 2.509 121 V HA 0.638 4.759 4.120 0.001 0.000 0.289 121 V C 0.067 176.001 176.094 -0.266 0.000 1.026 121 V CA -0.001 62.169 62.300 -0.218 0.000 0.872 121 V CB 1.478 33.145 31.823 -0.260 0.000 1.017 121 V HN 0.956 nan 8.190 nan 0.000 0.436 122 T N 1.477 115.895 114.554 -0.226 0.000 2.795 122 T HA 0.688 5.038 4.350 0.001 0.000 0.282 122 T C -0.339 174.251 174.700 -0.183 0.000 0.980 122 T CA -0.515 61.507 62.100 -0.129 0.000 1.012 122 T CB 0.663 69.558 68.868 0.046 0.000 0.936 122 T HN 0.705 nan 8.240 nan 0.000 0.457 123 H N 3.420 122.645 119.070 0.257 0.000 2.459 123 H HA 0.351 4.907 4.556 0.001 0.000 0.332 123 H C -1.062 174.508 175.328 0.404 0.000 1.094 123 H CA -0.641 55.610 56.048 0.338 0.000 1.224 123 H CB 1.314 31.361 29.762 0.475 0.000 1.449 123 H HN 0.692 nan 8.280 nan 0.000 0.484 124 F N 3.194 123.204 119.950 0.099 0.000 2.421 124 F HA 0.312 4.840 4.527 0.001 0.000 0.337 124 F C -1.148 174.584 175.800 -0.113 0.000 1.105 124 F CA -0.775 57.216 58.000 -0.015 0.000 1.049 124 F CB 0.841 39.695 39.000 -0.243 0.000 1.139 124 F HN 0.399 nan 8.300 nan 0.000 0.479 125 Y N 6.066 126.023 120.300 -0.572 0.000 2.376 125 Y HA 0.543 5.094 4.550 0.001 0.000 0.340 125 Y C -0.519 174.930 175.900 -0.752 0.000 0.965 125 Y CA -0.940 56.861 58.100 -0.497 0.000 1.078 125 Y CB 1.804 40.161 38.460 -0.172 0.000 1.193 125 Y HN 0.339 nan 8.280 nan 0.000 0.452 126 I N 3.992 124.302 120.570 -0.433 0.000 2.406 126 I HA 0.446 4.617 4.170 0.001 0.000 0.290 126 I C -0.752 175.348 176.117 -0.028 0.000 0.999 126 I CA -0.826 60.300 61.300 -0.290 0.000 1.124 126 I CB 1.854 39.689 38.000 -0.275 0.000 1.289 126 I HN 0.438 nan 8.210 nan 0.000 0.441 127 K N 6.136 126.581 120.400 0.075 0.000 2.507 127 K HA 0.367 4.688 4.320 0.001 0.000 0.251 127 K C -1.081 175.476 176.600 -0.071 0.000 0.943 127 K CA -0.600 55.716 56.287 0.048 0.000 0.794 127 K CB 2.134 34.649 32.500 0.025 0.000 1.188 127 K HN 0.592 nan 8.250 nan 0.000 0.428 128 E N 5.040 125.119 120.200 -0.202 0.000 2.283 128 E HA 0.309 4.660 4.350 0.001 0.000 0.278 128 E C -0.909 175.523 176.600 -0.281 0.000 1.027 128 E CA -0.474 55.589 56.400 -0.561 0.000 0.843 128 E CB 0.782 30.257 29.700 -0.374 0.000 1.062 128 E HN 0.492 nan 8.360 nan 0.000 0.401 129 L N 1.965 123.021 121.223 -0.279 0.000 0.000 129 L HA 0.576 4.917 4.340 0.001 0.000 0.000 129 L C 0.195 177.000 176.870 -0.108 0.000 0.000 129 L CA -1.022 53.736 54.840 -0.136 0.000 0.000 129 L CB 1.265 43.271 42.059 -0.088 0.000 0.000 129 L HN 0.462 nan 8.230 nan 0.000 0.000 130 K N -0.065 120.298 120.400 -0.062 0.000 2.098 130 K HA 0.321 4.641 4.320 0.001 0.000 0.257 130 K C 0.415 176.996 176.600 -0.032 0.000 0.999 130 K CA -0.339 55.923 56.287 -0.042 0.000 0.924 130 K CB 0.526 33.009 32.500 -0.028 0.000 1.028 130 K HN 0.558 nan 8.250 nan 0.000 0.466 131 L N 2.003 123.214 121.223 -0.020 0.000 2.012 131 L HA -0.108 4.233 4.340 0.001 0.000 0.210 131 L C 2.862 179.728 176.870 -0.007 0.000 1.073 131 L CA 3.270 58.105 54.840 -0.010 0.000 0.748 131 L CB -0.883 41.174 42.059 -0.004 0.000 0.891 131 L HN 0.994 nan 8.230 nan 0.000 0.431 132 E N -0.273 119.922 120.200 -0.009 0.000 2.108 132 E HA -0.348 4.002 4.350 0.001 0.000 0.203 132 E C 1.987 178.583 176.600 -0.007 0.000 1.022 132 E CA 2.099 58.495 56.400 -0.007 0.000 0.823 132 E CB -1.100 28.595 29.700 -0.008 0.000 0.744 132 E HN 0.786 nan 8.360 nan 0.000 0.456 133 E N -0.592 119.601 120.200 -0.011 0.000 2.077 133 E HA -0.099 4.251 4.350 0.001 0.000 0.193 133 E C 2.272 178.870 176.600 -0.004 0.000 0.989 133 E CA 0.984 57.378 56.400 -0.010 0.000 0.800 133 E CB -0.122 29.567 29.700 -0.017 0.000 0.746 133 E HN 0.475 nan 8.360 nan 0.000 0.452 134 I N 1.536 122.104 120.570 -0.003 0.000 2.226 134 I HA -0.229 3.941 4.170 0.001 0.000 0.245 134 I C 2.115 178.238 176.117 0.010 0.000 1.100 134 I CA 1.474 62.779 61.300 0.010 0.000 1.374 134 I CB -0.971 37.038 38.000 0.015 0.000 1.057 134 I HN 0.141 nan 8.210 nan 0.000 0.413 135 E N 0.531 120.734 120.200 0.005 0.000 2.051 135 E HA -0.232 4.118 4.350 0.001 0.000 0.192 135 E C 2.531 179.132 176.600 0.001 0.000 0.991 135 E CA 1.914 58.316 56.400 0.003 0.000 0.799 135 E CB -0.183 29.517 29.700 0.000 0.000 0.748 135 E HN 0.518 nan 8.360 nan 0.000 0.449 136 R N 0.876 121.375 120.500 -0.001 0.000 2.115 136 R HA -0.078 4.263 4.340 0.001 0.000 0.230 136 R C 1.980 178.279 176.300 -0.002 0.000 1.111 136 R CA 1.443 57.541 56.100 -0.003 0.000 0.976 136 R CB -1.341 28.957 30.300 -0.004 0.000 0.870 136 R HN 0.152 nan 8.270 nan 0.000 0.445 137 I N 0.523 121.095 120.570 0.004 0.000 2.113 137 I HA -0.264 3.906 4.170 0.001 0.000 0.238 137 I C 2.574 178.695 176.117 0.006 0.000 1.070 137 I CA 1.847 63.153 61.300 0.009 0.000 1.332 137 I CB -0.321 37.692 38.000 0.021 0.000 1.044 137 I HN 0.443 nan 8.210 nan 0.000 0.402 138 E N 0.764 120.969 120.200 0.009 0.000 2.114 138 E HA -0.304 4.047 4.350 0.001 0.000 0.199 138 E C 2.256 178.847 176.600 -0.016 0.000 1.008 138 E CA 1.548 57.950 56.400 0.003 0.000 0.810 138 E CB -0.276 29.429 29.700 0.009 0.000 0.739 138 E HN 0.564 nan 8.360 nan 0.000 0.456 139 A N 0.888 123.699 122.820 -0.015 0.000 1.969 139 A HA -0.191 4.130 4.320 0.001 0.000 0.218 139 A C 1.757 179.320 177.584 -0.035 0.000 1.169 139 A CA 1.298 53.321 52.037 -0.023 0.000 0.635 139 A CB -0.151 18.841 19.000 -0.015 0.000 0.810 139 A HN 0.162 nan 8.150 nan 0.000 0.445 140 E N -0.789 119.393 120.200 -0.029 0.000 2.452 140 E HA 0.242 4.592 4.350 0.001 0.000 0.197 140 E C 2.022 178.593 176.600 -0.048 0.000 1.022 140 E CA 0.338 56.718 56.400 -0.033 0.000 0.890 140 E CB 0.014 29.704 29.700 -0.016 0.000 0.918 140 E HN 0.577 nan 8.360 nan 0.000 0.496 141 A N 1.521 124.310 122.820 -0.051 0.000 1.948 141 A HA -0.200 4.120 4.320 0.001 0.000 0.220 141 A C 2.466 179.949 177.584 -0.168 0.000 1.177 141 A CA 1.759 53.763 52.037 -0.055 0.000 0.636 141 A CB -1.013 17.973 19.000 -0.024 0.000 0.815 141 A HN 0.258 nan 8.150 nan 0.000 0.449 142 V N -2.083 117.647 119.914 -0.306 0.000 3.026 142 V HA -0.159 3.961 4.120 0.001 0.000 0.265 142 V C 1.298 177.218 176.094 -0.290 0.000 1.121 142 V CA 2.223 64.144 62.300 -0.631 0.000 1.142 142 V CB -0.942 30.622 31.823 -0.431 0.000 0.730 142 V HN 0.508 nan 8.190 nan 0.000 0.503 143 N N 1.076 119.705 118.700 -0.117 0.000 2.325 143 N HA 0.327 5.067 4.740 0.001 0.000 0.182 143 N C 0.972 176.494 175.510 0.021 0.000 1.088 143 N CA 0.791 53.826 53.050 -0.025 0.000 0.879 143 N CB 0.240 38.716 38.487 -0.019 0.000 0.983 143 N HN 0.655 nan 8.380 nan 0.000 0.471 144 A N 1.522 124.361 122.820 0.031 0.000 2.561 144 A HA 0.305 4.626 4.320 0.001 0.000 0.234 144 A C 1.682 179.316 177.584 0.084 0.000 1.055 144 A CA 0.573 52.646 52.037 0.060 0.000 0.756 144 A CB 0.183 19.228 19.000 0.076 0.000 0.986 144 A HN 0.371 nan 8.150 nan 0.000 0.505 145 K N 1.089 121.525 120.400 0.060 0.000 2.173 145 K HA -0.200 4.121 4.320 0.001 0.000 0.207 145 K C 1.077 177.715 176.600 0.064 0.000 1.046 145 K CA 2.389 58.708 56.287 0.053 0.000 0.929 145 K CB -0.613 31.908 32.500 0.036 0.000 0.720 145 K HN 0.818 nan 8.250 nan 0.000 0.453 146 D N -1.183 119.266 120.400 0.081 0.000 2.339 146 D HA 0.041 4.681 4.640 0.001 0.000 0.217 146 D C -0.061 176.302 176.300 0.106 0.000 1.050 146 D CA -0.127 53.920 54.000 0.080 0.000 0.856 146 D CB -0.268 40.582 40.800 0.083 0.000 0.922 146 D HN 0.695 nan 8.370 nan 0.000 0.518 147 H N 0.030 119.124 119.070 0.039 0.000 2.964 147 H HA 0.276 4.833 4.556 0.001 0.000 0.328 147 H C 1.520 176.869 175.328 0.036 0.000 1.030 147 H CA 1.269 57.340 56.048 0.040 0.000 1.445 147 H CB 0.412 30.194 29.762 0.033 0.000 1.449 147 H HN 0.191 nan 8.280 nan 0.000 0.581 148 G N 3.270 111.721 108.800 -0.581 0.000 2.189 148 G HA2 -0.274 3.686 3.960 0.001 0.000 0.267 148 G HA3 -0.274 3.686 3.960 0.001 0.000 0.267 148 G C 0.392 175.210 174.900 -0.137 0.000 0.975 148 G CA 0.828 45.690 45.100 -0.398 0.000 0.644 148 G HN 0.559 nan 8.290 nan 0.000 0.537 149 L N -1.558 119.627 121.223 -0.064 0.000 3.468 149 L HA 0.387 4.727 4.340 0.001 0.000 0.181 149 L C 2.414 179.306 176.870 0.036 0.000 1.344 149 L CA 0.203 55.031 54.840 -0.021 0.000 1.236 149 L CB -0.647 41.393 42.059 -0.032 0.000 1.635 149 L HN 0.072 nan 8.230 nan 0.000 0.759 150 E N 0.202 120.425 120.200 0.038 0.000 2.107 150 E HA -0.028 4.322 4.350 0.001 0.000 0.191 150 E C -0.043 176.714 176.600 0.260 0.000 0.982 150 E CA 0.795 57.290 56.400 0.159 0.000 0.809 150 E CB 0.358 30.117 29.700 0.098 0.000 0.756 150 E HN 0.107 nan 8.360 nan 0.000 0.459 151 V N 2.198 122.203 119.914 0.153 0.000 2.370 151 V HA 0.109 4.229 4.120 0.001 0.000 0.283 151 V C 0.625 176.768 176.094 0.081 0.000 1.023 151 V CA -0.152 62.232 62.300 0.140 0.000 0.857 151 V CB 1.601 33.519 31.823 0.159 0.000 0.985 151 V HN 0.176 nan 8.190 nan 0.000 0.443 152 M N 2.864 122.503 119.600 0.065 0.000 2.333 152 M HA 0.408 4.889 4.480 0.001 0.000 0.257 152 M C 0.726 177.060 176.300 0.056 0.000 1.078 152 M CA 0.351 55.658 55.300 0.011 0.000 1.005 152 M CB 0.655 33.259 32.600 0.006 0.000 1.444 152 M HN 0.889 nan 8.290 nan 0.000 0.496 153 G N 0.935 109.801 108.800 0.111 0.000 2.343 153 G HA2 0.241 4.202 3.960 0.001 0.000 0.298 153 G HA3 0.241 4.202 3.960 0.001 0.000 0.298 153 G C -1.450 173.506 174.900 0.094 0.000 1.644 153 G CA -1.028 44.153 45.100 0.134 0.000 0.958 153 G HN 0.101 nan 8.290 nan 0.000 0.702 154 L N 1.851 123.128 121.223 0.090 0.000 2.399 154 L HA 0.786 5.126 4.340 0.001 0.000 0.266 154 L C 0.831 177.735 176.870 0.058 0.000 1.114 154 L CA -0.919 53.964 54.840 0.073 0.000 0.804 154 L CB 1.393 43.493 42.059 0.068 0.000 1.146 154 L HN 0.724 nan 8.230 nan 0.000 0.451 155 I N -1.011 119.592 120.570 0.056 0.000 2.802 155 I HA 0.526 4.697 4.170 0.001 0.000 0.298 155 I C -1.003 175.128 176.117 0.023 0.000 1.176 155 I CA -1.045 60.281 61.300 0.044 0.000 1.025 155 I CB 2.392 40.435 38.000 0.072 0.000 1.243 155 I HN 0.594 nan 8.210 nan 0.000 0.424 156 R N 3.205 123.696 120.500 -0.016 0.000 2.404 156 R HA 0.590 4.930 4.340 0.001 0.000 0.291 156 R C -0.876 175.297 176.300 -0.212 0.000 1.025 156 R CA -0.854 55.210 56.100 -0.060 0.000 0.991 156 R CB 2.148 32.425 30.300 -0.038 0.000 1.053 156 R HN 0.488 nan 8.270 nan 0.000 0.479 157 V N 5.570 125.315 119.914 -0.282 0.000 2.427 157 V HA 0.144 4.265 4.120 0.001 0.000 0.268 157 V C -1.757 174.013 176.094 -0.541 0.000 1.046 157 V CA -1.604 60.319 62.300 -0.628 0.000 0.970 157 V CB 0.862 32.443 31.823 -0.403 0.000 1.001 157 V HN 0.682 nan 8.190 nan 0.000 0.476 158 P HA 0.181 nan 4.420 nan 0.000 0.271 158 P C 0.397 177.276 177.300 -0.702 0.000 1.233 158 P CA 0.039 62.677 63.100 -0.770 0.000 0.764 158 P CB 1.005 32.220 31.700 -0.809 0.000 0.825 159 L N 2.568 123.439 121.223 -0.587 0.000 2.463 159 L HA 0.071 4.412 4.340 0.001 0.000 0.219 159 L C 1.017 177.757 176.870 -0.217 0.000 1.088 159 L CA -0.067 54.600 54.840 -0.287 0.000 0.849 159 L CB -0.644 41.346 42.059 -0.114 0.000 1.012 159 L HN 0.349 nan 8.230 nan 0.000 0.468 160 Y N -0.777 119.508 120.300 -0.025 0.000 2.314 160 Y HA 0.461 5.012 4.550 0.001 0.000 0.334 160 Y C 0.187 176.094 175.900 0.012 0.000 1.266 160 Y CA -1.203 56.893 58.100 -0.006 0.000 1.391 160 Y CB -0.282 38.172 38.460 -0.010 0.000 1.306 160 Y HN -0.262 nan 8.280 nan 0.000 0.558 161 T N 3.686 118.376 114.554 0.226 0.000 2.797 161 T HA 0.464 4.815 4.350 0.001 0.000 0.279 161 T C -0.025 174.799 174.700 0.206 0.000 0.991 161 T CA -0.746 61.463 62.100 0.182 0.000 0.979 161 T CB 0.850 69.777 68.868 0.100 0.000 0.943 161 T HN 0.572 nan 8.240 nan 0.000 0.444 162 L N 2.256 123.601 121.223 0.203 0.000 2.468 162 L HA 0.417 4.758 4.340 0.001 0.000 0.254 162 L C 2.180 179.112 176.870 0.103 0.000 1.171 162 L CA -0.725 54.213 54.840 0.164 0.000 0.809 162 L CB 0.524 42.692 42.059 0.182 0.000 1.155 162 L HN 0.670 nan 8.230 nan 0.000 0.473 163 R N 0.501 121.049 120.500 0.079 0.000 2.117 163 R HA -0.193 4.147 4.340 0.001 0.000 0.243 163 R C 1.535 177.862 176.300 0.044 0.000 1.143 163 R CA 1.801 57.931 56.100 0.050 0.000 0.968 163 R CB -0.276 30.042 30.300 0.030 0.000 0.863 163 R HN 0.764 nan 8.270 nan 0.000 0.444 164 D N 0.048 120.477 120.400 0.049 0.000 2.384 164 D HA -0.150 4.491 4.640 0.001 0.000 0.222 164 D C 0.865 177.191 176.300 0.045 0.000 0.976 164 D CA 1.401 55.426 54.000 0.042 0.000 0.915 164 D CB -0.282 40.544 40.800 0.043 0.000 0.896 164 D HN 0.242 nan 8.370 nan 0.000 0.523 165 R N -1.827 118.706 120.500 0.055 0.000 3.872 165 R HA -0.047 4.294 4.340 0.001 0.000 0.341 165 R C 1.242 177.575 176.300 0.054 0.000 1.172 165 R CA 2.067 58.198 56.100 0.052 0.000 0.901 165 R CB -2.826 27.496 30.300 0.038 0.000 1.422 165 R HN 1.056 nan 8.270 nan 0.000 0.523 166 V N -2.789 117.164 119.914 0.065 0.000 3.219 166 V HA 0.660 4.780 4.120 0.001 0.000 0.214 166 V C 1.660 177.804 176.094 0.084 0.000 1.433 166 V CA 1.025 63.363 62.300 0.064 0.000 1.301 166 V CB -0.233 31.620 31.823 0.051 0.000 1.160 166 V HN 1.448 nan 8.190 nan 0.000 0.505 167 G N -0.249 108.612 108.800 0.101 0.000 2.569 167 G HA2 0.599 4.559 3.960 0.001 0.000 0.249 167 G HA3 0.599 4.559 3.960 0.001 0.000 0.249 167 G C 0.724 175.722 174.900 0.164 0.000 1.216 167 G CA 0.759 45.937 45.100 0.130 0.000 0.845 167 G HN 2.082 nan 8.290 nan 0.000 0.568 168 G N 0.243 109.143 108.800 0.166 0.000 2.513 168 G HA2 -0.064 3.896 3.960 0.001 0.000 0.227 168 G HA3 -0.064 3.896 3.960 0.001 0.000 0.227 168 G C 0.954 175.849 174.900 -0.009 0.000 1.176 168 G CA 0.421 45.561 45.100 0.067 0.000 0.967 168 G HN 1.547 nan 8.290 nan 0.000 0.587 169 L N 2.612 123.774 121.223 -0.101 0.000 2.042 169 L HA 0.107 4.447 4.340 0.001 0.000 0.210 169 L C 0.452 177.388 176.870 0.110 0.000 1.076 169 L CA 3.643 58.479 54.840 -0.007 0.000 0.749 169 L CB -1.300 40.721 42.059 -0.065 0.000 0.893 169 L HN 0.447 nan 8.230 nan 0.000 0.432 170 P HA -0.125 nan 4.420 nan 0.000 0.216 170 P C 1.593 178.950 177.300 0.095 0.000 1.153 170 P CA 1.979 65.124 63.100 0.075 0.000 0.848 170 P CB -0.222 31.511 31.700 0.055 0.000 0.787 171 A N -0.895 121.989 122.820 0.106 0.000 1.908 171 A HA -0.224 4.097 4.320 0.001 0.000 0.218 171 A C 2.160 179.824 177.584 0.133 0.000 1.181 171 A CA 1.530 53.629 52.037 0.103 0.000 0.627 171 A CB -1.955 17.108 19.000 0.104 0.000 0.818 171 A HN 0.179 nan 8.150 nan 0.000 0.445 172 F N 0.334 120.304 119.950 0.034 0.000 2.161 172 F HA -0.023 4.505 4.527 0.001 0.000 0.300 172 F C 0.981 176.886 175.800 0.175 0.000 1.089 172 F CA 0.747 58.783 58.000 0.061 0.000 1.282 172 F CB -0.131 38.888 39.000 0.030 0.000 1.010 172 F HN 0.102 nan 8.300 nan 0.000 0.485 176 N N 0.788 119.257 118.700 -0.384 0.000 2.411 176 N HA 0.349 5.090 4.740 0.001 0.000 0.259 176 N C -1.408 173.844 175.510 -0.429 0.000 1.103 176 N CA 0.241 53.134 53.050 -0.261 0.000 0.954 176 N CB -0.260 38.103 38.487 -0.207 0.000 1.085 176 N HN 0.278 nan 8.380 nan 0.000 0.485 177 F N 2.883 122.716 119.950 -0.196 0.000 2.450 177 F HA 0.442 4.969 4.527 0.001 0.000 0.332 177 F C 0.746 176.442 175.800 -0.173 0.000 1.093 177 F CA -1.066 56.810 58.000 -0.207 0.000 1.003 177 F CB 0.943 39.819 39.000 -0.208 0.000 1.151 177 F HN 0.288 nan 8.300 nan 0.000 0.474 178 I N 2.267 122.819 120.570 -0.030 0.000 2.720 178 I HA 0.522 4.693 4.170 0.001 0.000 0.287 178 I C 0.974 177.063 176.117 -0.047 0.000 1.090 178 I CA 0.771 62.029 61.300 -0.069 0.000 1.384 178 I CB 0.492 38.418 38.000 -0.123 0.000 1.420 178 I HN 0.806 nan 8.210 nan 0.000 0.575 179 G N 5.567 114.337 108.800 -0.049 0.000 2.672 179 G HA2 -0.414 3.546 3.960 0.001 0.000 0.324 179 G HA3 -0.414 3.546 3.960 0.001 0.000 0.324 179 G C 0.324 175.189 174.900 -0.058 0.000 1.286 179 G CA 0.847 45.916 45.100 -0.052 0.000 1.004 179 G HN 1.265 nan 8.290 nan 0.000 0.548 180 N N 0.754 119.406 118.700 -0.081 0.000 2.389 180 N HA 0.280 5.020 4.740 0.001 0.000 0.260 180 N C 1.455 176.885 175.510 -0.133 0.000 1.191 180 N CA 1.032 54.019 53.050 -0.106 0.000 0.885 180 N CB 0.371 38.790 38.487 -0.114 0.000 1.162 180 N HN 0.909 nan 8.380 nan 0.000 0.512 181 S N -0.635 115.014 115.700 -0.085 0.000 2.474 181 S HA -0.112 4.358 4.470 0.001 0.000 0.235 181 S C 1.633 176.181 174.600 -0.087 0.000 0.997 181 S CA 0.527 58.714 58.200 -0.020 0.000 0.949 181 S CB -0.046 63.151 63.200 -0.005 0.000 0.766 181 S HN 0.406 nan 8.310 nan 0.000 0.517 182 K N 1.173 121.412 120.400 -0.268 0.000 2.044 182 K HA 0.067 4.388 4.320 0.001 0.000 0.204 182 K C 2.452 178.888 176.600 -0.273 0.000 1.049 182 K CA 1.044 57.021 56.287 -0.517 0.000 0.945 182 K CB -0.506 31.587 32.500 -0.679 0.000 0.724 182 K HN 0.313 nan 8.250 nan 0.000 0.440 183 S N 0.816 116.394 115.700 -0.204 0.000 2.359 183 S HA -0.242 4.228 4.470 0.001 0.000 0.223 183 S C 1.927 176.443 174.600 -0.141 0.000 1.039 183 S CA 1.721 59.835 58.200 -0.144 0.000 1.042 183 S CB -0.218 62.902 63.200 -0.133 0.000 0.915 183 S HN 0.372 nan 8.310 nan 0.000 0.439 184 Q N -0.149 119.491 119.800 -0.267 0.000 2.061 184 Q HA -0.156 4.184 4.340 0.001 0.000 0.204 184 Q C 2.267 178.144 176.000 -0.206 0.000 0.984 184 Q CA 1.666 57.132 55.803 -0.562 0.000 0.846 184 Q CB -0.381 27.653 28.738 -1.174 0.000 0.902 184 Q HN 0.486 nan 8.270 nan 0.000 0.421 185 L N 0.762 122.019 121.223 0.057 0.000 2.012 185 L HA -0.184 4.157 4.340 0.001 0.000 0.210 185 L C 1.961 178.915 176.870 0.140 0.000 1.073 185 L CA 1.649 56.646 54.840 0.260 0.000 0.748 185 L CB -0.566 41.637 42.059 0.239 0.000 0.891 185 L HN 0.206 nan 8.230 nan 0.000 0.431 186 L N -1.595 119.653 121.223 0.041 0.000 2.012 186 L HA -0.283 4.057 4.340 0.001 0.000 0.210 186 L C 2.584 179.496 176.870 0.071 0.000 1.073 186 L CA 1.929 56.785 54.840 0.027 0.000 0.748 186 L CB -1.018 41.028 42.059 -0.022 0.000 0.891 186 L HN 0.407 nan 8.230 nan 0.000 0.431 187 Y N 0.920 121.204 120.300 -0.027 0.000 2.114 187 Y HA -0.364 4.186 4.550 0.001 0.000 0.282 187 Y C 2.486 178.407 175.900 0.035 0.000 1.165 187 Y CA 1.528 59.628 58.100 0.000 0.000 1.148 187 Y CB -0.431 38.030 38.460 0.001 0.000 0.972 187 Y HN 0.118 nan 8.280 nan 0.000 0.504 188 A N 0.646 123.650 122.820 0.308 0.000 1.883 188 A HA -0.197 4.123 4.320 0.001 0.000 0.217 188 A C 2.320 179.884 177.584 -0.034 0.000 1.186 188 A CA 2.094 54.227 52.037 0.159 0.000 0.624 188 A CB -1.262 17.883 19.000 0.242 0.000 0.822 188 A HN 0.589 nan 8.150 nan 0.000 0.444 189 L N -1.164 120.056 121.223 -0.005 0.000 2.083 189 L HA -0.226 4.114 4.340 0.001 0.000 0.209 189 L C 3.307 180.129 176.870 -0.080 0.000 1.083 189 L CA 1.532 56.349 54.840 -0.039 0.000 0.752 189 L CB -0.984 41.067 42.059 -0.013 0.000 0.899 189 L HN 0.574 nan 8.230 nan 0.000 0.433 190 R N 0.244 120.677 120.500 -0.112 0.000 2.061 190 R HA -0.148 4.193 4.340 0.001 0.000 0.230 190 R C 2.478 178.655 176.300 -0.206 0.000 1.140 190 R CA 1.734 57.744 56.100 -0.150 0.000 0.940 190 R CB -1.652 28.549 30.300 -0.165 0.000 0.839 190 R HN 0.401 nan 8.270 nan 0.000 0.429 191 S N 0.625 116.120 115.700 -0.341 0.000 2.372 191 S HA -0.114 4.357 4.470 0.001 0.000 0.227 191 S C 1.927 176.413 174.600 -0.190 0.000 1.044 191 S CA 1.779 59.767 58.200 -0.354 0.000 1.050 191 S CB -0.341 62.541 63.200 -0.531 0.000 0.901 191 S HN 0.513 nan 8.310 nan 0.000 0.447 192 L N 1.233 122.360 121.223 -0.160 0.000 2.650 192 L HA 0.197 4.538 4.340 0.001 0.000 0.235 192 L C 1.591 178.413 176.870 -0.080 0.000 1.149 192 L CA 0.580 55.348 54.840 -0.120 0.000 0.887 192 L CB -1.020 40.934 42.059 -0.175 0.000 1.021 192 L HN 0.583 nan 8.230 nan 0.000 0.441 193 K N 0.103 120.453 120.400 -0.084 0.000 3.069 193 K HA -0.225 4.095 4.320 0.001 0.000 0.267 193 K C 0.773 177.348 176.600 -0.041 0.000 1.082 193 K CA 1.608 57.861 56.287 -0.058 0.000 0.782 193 K CB -2.828 29.646 32.500 -0.043 0.000 1.230 193 K HN 0.452 nan 8.250 nan 0.000 0.488 194 L N -1.743 119.452 121.223 -0.047 0.000 2.179 194 L HA 0.294 4.634 4.340 0.001 0.000 0.208 194 L C 1.154 178.010 176.870 -0.023 0.000 1.096 194 L CA 0.908 55.730 54.840 -0.030 0.000 0.779 194 L CB 0.179 42.217 42.059 -0.035 0.000 0.922 194 L HN 0.559 nan 8.230 nan 0.000 0.443 195 L N -1.151 120.054 121.223 -0.031 0.000 2.434 195 L HA 0.420 4.761 4.340 0.001 0.000 0.260 195 L C -0.449 176.402 176.870 -0.031 0.000 0.983 195 L CA -0.819 54.007 54.840 -0.024 0.000 0.820 195 L CB 2.351 44.398 42.059 -0.020 0.000 1.361 195 L HN -0.058 nan 8.230 nan 0.000 0.410 196 R N 0.281 120.767 120.500 -0.023 0.000 2.583 196 R HA 0.122 4.463 4.340 0.001 0.000 0.268 196 R C 0.597 176.882 176.300 -0.025 0.000 1.101 196 R CA -0.674 55.411 56.100 -0.026 0.000 1.180 196 R CB 0.869 31.158 30.300 -0.019 0.000 1.128 196 R HN 0.534 nan 8.270 nan 0.000 0.568 197 E N 1.552 121.736 120.200 -0.027 0.000 2.085 197 E HA -0.226 4.125 4.350 0.001 0.000 0.194 197 E C 1.252 177.842 176.600 -0.017 0.000 0.994 197 E CA 2.210 58.596 56.400 -0.024 0.000 0.801 197 E CB -0.143 29.542 29.700 -0.024 0.000 0.743 197 E HN 0.666 nan 8.360 nan 0.000 0.453 198 D N 0.042 120.434 120.400 -0.014 0.000 2.117 198 D HA -0.235 4.405 4.640 0.001 0.000 0.197 198 D C 1.790 178.086 176.300 -0.007 0.000 0.987 198 D CA 1.240 55.234 54.000 -0.009 0.000 0.829 198 D CB -0.593 40.203 40.800 -0.007 0.000 0.961 198 D HN 0.377 nan 8.370 nan 0.000 0.460 199 Q N 0.119 119.914 119.800 -0.007 0.000 2.119 199 Q HA -0.001 4.340 4.340 0.001 0.000 0.201 199 Q C 2.685 178.682 176.000 -0.005 0.000 0.972 199 Q CA 0.726 56.527 55.803 -0.003 0.000 0.847 199 Q CB -0.021 28.716 28.738 -0.003 0.000 0.903 199 Q HN 0.361 nan 8.270 nan 0.000 0.433 200 I N 0.481 121.044 120.570 -0.011 0.000 2.208 200 I HA -0.297 3.873 4.170 0.001 0.000 0.245 200 I C 2.356 178.466 176.117 -0.013 0.000 1.097 200 I CA 1.053 62.345 61.300 -0.014 0.000 1.363 200 I CB -0.070 37.917 38.000 -0.021 0.000 1.051 200 I HN 0.180 nan 8.210 nan 0.000 0.413 201 Q N 0.833 120.626 119.800 -0.012 0.000 2.291 201 Q HA -0.170 4.170 4.340 0.001 0.000 0.205 201 Q C 2.145 178.142 176.000 -0.006 0.000 0.970 201 Q CA 1.912 57.709 55.803 -0.011 0.000 0.876 201 Q CB -0.239 28.493 28.738 -0.010 0.000 0.935 201 Q HN 0.607 nan 8.270 nan 0.000 0.455 202 E N -0.533 119.666 120.200 -0.002 0.000 2.076 202 E HA -0.055 4.296 4.350 0.001 0.000 0.190 202 E C 1.901 178.505 176.600 0.007 0.000 0.979 202 E CA 1.275 57.678 56.400 0.004 0.000 0.807 202 E CB -1.096 28.608 29.700 0.007 0.000 0.761 202 E HN 0.357 nan 8.360 nan 0.000 0.454 203 V N -0.924 118.994 119.914 0.007 0.000 2.548 203 V HA -0.068 4.052 4.120 0.001 0.000 0.249 203 V C 2.564 178.663 176.094 0.007 0.000 1.055 203 V CA 1.652 63.959 62.300 0.012 0.000 1.065 203 V CB -0.483 31.349 31.823 0.014 0.000 0.681 203 V HN 0.463 nan 8.190 nan 0.000 0.462 204 L N 0.541 121.762 121.223 -0.004 0.000 2.027 204 L HA -0.043 4.298 4.340 0.001 0.000 0.206 204 L C 3.301 180.167 176.870 -0.007 0.000 1.074 204 L CA 2.318 57.150 54.840 -0.012 0.000 0.745 204 L CB -1.032 41.013 42.059 -0.023 0.000 0.898 204 L HN 0.479 nan 8.230 nan 0.000 0.433 205 K N 0.369 120.767 120.400 -0.004 0.000 2.057 205 K HA -0.088 4.233 4.320 0.001 0.000 0.207 205 K C 2.196 178.799 176.600 0.005 0.000 1.049 205 K CA 1.550 57.837 56.287 -0.001 0.000 0.931 205 K CB -1.326 31.174 32.500 -0.000 0.000 0.714 205 K HN 0.432 nan 8.250 nan 0.000 0.440 206 A N 0.513 123.339 122.820 0.010 0.000 1.902 206 A HA -0.102 4.219 4.320 0.001 0.000 0.217 206 A C 2.603 180.199 177.584 0.019 0.000 1.181 206 A CA 2.393 54.441 52.037 0.017 0.000 0.623 206 A CB -0.870 18.145 19.000 0.024 0.000 0.818 206 A HN 0.577 nan 8.150 nan 0.000 0.443 207 S N -0.929 114.781 115.700 0.018 0.000 2.349 207 S HA -0.185 4.285 4.470 0.001 0.000 0.216 207 S C 1.753 176.359 174.600 0.010 0.000 1.033 207 S CA 1.651 59.863 58.200 0.019 0.000 1.021 207 S CB -0.787 62.423 63.200 0.015 0.000 0.968 207 S HN 1.021 nan 8.310 nan 0.000 0.426 208 H N 0.297 119.367 119.070 0.001 0.000 3.068 208 H HA 0.648 5.205 4.556 0.001 0.000 0.297 208 H C 0.558 175.886 175.328 -0.001 0.000 1.135 208 H CA 0.819 56.865 56.048 -0.003 0.000 1.207 208 H CB -1.213 28.543 29.762 -0.010 0.000 1.307 208 H HN 0.750 nan 8.280 nan 0.000 0.624 209 R N 0.000 120.502 120.500 0.004 0.000 2.786 209 R HA 0.000 4.340 4.340 0.001 0.000 0.208 209 R CA 0.000 56.103 56.100 0.005 0.000 0.921 209 R CB 0.000 30.304 30.300 0.006 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535