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 3abk_1_O DATA FIRST_RESID 2 DATA SEQUENCE AYPMQLGFQD ATSPIMEELL HFHDHTLMIV FLISSLVLYI ISLMLTTKLT DATA SEQUENCE HTSTMDAQEV ETIWTILPAI ILILIALPSL RILYMMDEIN NPSLTVKTMG DATA SEQUENCE HQWYWSYEYT DYEDLSFDSY MIPTSELKPG ELRLLEVDNR VVLPMEMTIR DATA SEQUENCE MLVSSEDVLH SWAVPSLGLK TDAIPGRLNQ TTLMSSRPGL YYGQCSEICG DATA SEQUENCE SNHSFMPIVL ELVPLKYFEK WSASML VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.502 177.584 -0.136 0.000 1.274 2 A CA 0.000 51.913 52.037 -0.206 0.000 0.836 2 A CB 0.000 18.864 19.000 -0.226 0.000 0.831 3 Y N -0.735 119.552 120.300 -0.020 0.000 2.631 3 Y HA 0.867 5.417 4.550 0.000 0.000 0.328 3 Y C -2.686 173.200 175.900 -0.023 0.000 1.118 3 Y CA -3.325 54.760 58.100 -0.024 0.000 1.206 3 Y CB -0.275 38.177 38.460 -0.014 0.000 1.337 3 Y HN 0.417 nan 8.280 nan 0.000 0.515 4 P HA 0.200 nan 4.420 nan 0.000 0.271 4 P C -0.606 176.751 177.300 0.096 0.000 1.216 4 P CA 0.074 63.215 63.100 0.068 0.000 0.776 4 P CB 0.376 32.113 31.700 0.062 0.000 0.881 5 M N -1.410 118.202 119.600 0.021 0.000 2.576 5 M HA -0.275 4.205 4.480 0.000 0.000 0.200 5 M C 0.186 176.500 176.300 0.023 0.000 0.487 5 M CA 0.784 56.096 55.300 0.021 0.000 0.553 5 M CB -1.879 30.750 32.600 0.049 0.000 2.042 5 M HN 0.494 nan 8.290 nan 0.000 0.758 6 Q N 1.197 120.935 119.800 -0.103 0.000 2.311 6 Q HA 0.252 4.592 4.340 0.000 0.000 0.272 6 Q C 0.759 176.682 176.000 -0.128 0.000 1.012 6 Q CA -0.044 55.625 55.803 -0.224 0.000 0.891 6 Q CB 0.763 29.037 28.738 -0.774 0.000 1.201 6 Q HN 0.633 nan 8.270 nan 0.000 0.391 7 L N 2.794 123.993 121.223 -0.039 0.000 2.253 7 L HA 0.289 4.629 4.340 0.000 0.000 0.205 7 L C 1.101 177.922 176.870 -0.081 0.000 1.078 7 L CA 0.576 55.396 54.840 -0.032 0.000 0.805 7 L CB 0.046 42.124 42.059 0.031 0.000 0.963 7 L HN 0.768 nan 8.230 nan 0.000 0.459 8 G N -1.274 107.480 108.800 -0.076 0.000 3.212 8 G HA2 0.408 4.368 3.960 0.000 0.000 0.188 8 G HA3 0.408 4.368 3.960 0.000 0.000 0.188 8 G C -1.000 173.770 174.900 -0.216 0.000 1.254 8 G CA -0.615 44.394 45.100 -0.152 0.000 0.957 8 G HN -0.188 nan 8.290 nan 0.000 0.596 9 F N 0.916 120.838 119.950 -0.047 0.000 2.450 9 F HA 0.266 4.793 4.527 0.000 0.000 0.339 9 F C 1.391 177.180 175.800 -0.017 0.000 1.146 9 F CA -0.080 57.882 58.000 -0.064 0.000 1.267 9 F CB 0.788 39.747 39.000 -0.068 0.000 1.178 9 F HN 0.229 nan 8.300 nan 0.000 0.585 10 Q N 0.965 120.888 119.800 0.205 0.000 2.432 10 Q HA -0.001 4.339 4.340 0.000 0.000 0.264 10 Q C -0.822 175.295 176.000 0.195 0.000 1.035 10 Q CA -0.367 55.540 55.803 0.173 0.000 0.908 10 Q CB 0.285 29.104 28.738 0.136 0.000 1.280 10 Q HN 0.453 nan 8.270 nan 0.000 0.455 11 D N 0.667 121.189 120.400 0.203 0.000 2.488 11 D HA 0.134 4.774 4.640 0.000 0.000 0.238 11 D C -0.640 175.704 176.300 0.074 0.000 1.138 11 D CA 0.369 54.453 54.000 0.140 0.000 0.873 11 D CB 0.559 41.446 40.800 0.146 0.000 1.183 11 D HN 0.538 nan 8.370 nan 0.000 0.458 12 A N 2.204 125.031 122.820 0.012 0.000 2.401 12 A HA 0.345 4.665 4.320 0.000 0.000 0.259 12 A C 0.985 178.530 177.584 -0.064 0.000 1.103 12 A CA -0.224 51.783 52.037 -0.051 0.000 0.789 12 A CB 0.488 19.432 19.000 -0.095 0.000 1.035 12 A HN 0.581 nan 8.150 nan 0.000 0.491 13 T N 0.883 115.356 114.554 -0.134 0.000 3.001 13 T HA 0.177 4.527 4.350 0.000 0.000 0.251 13 T C 0.654 175.225 174.700 -0.215 0.000 1.040 13 T CA 0.779 62.736 62.100 -0.238 0.000 0.985 13 T CB -0.144 68.404 68.868 -0.533 0.000 1.011 13 T HN 0.900 nan 8.240 nan 0.000 0.509 14 S N 0.671 116.275 115.700 -0.160 0.000 2.599 14 S HA 0.526 4.996 4.470 0.000 0.000 0.294 14 S C -2.595 171.952 174.600 -0.089 0.000 1.094 14 S CA -1.539 56.587 58.200 -0.123 0.000 0.931 14 S CB 2.209 65.335 63.200 -0.122 0.000 1.093 14 S HN -0.235 nan 8.310 nan 0.000 0.488 15 P HA -0.057 nan 4.420 nan 0.000 0.218 15 P C 1.344 178.615 177.300 -0.049 0.000 1.148 15 P CA 0.714 63.789 63.100 -0.041 0.000 0.822 15 P CB -0.018 31.666 31.700 -0.027 0.000 0.784 16 I N -1.434 119.098 120.570 -0.062 0.000 2.142 16 I HA -0.212 3.958 4.170 0.000 0.000 0.240 16 I C 2.213 178.270 176.117 -0.101 0.000 1.078 16 I CA 1.674 62.931 61.300 -0.072 0.000 1.343 16 I CB -1.249 36.708 38.000 -0.072 0.000 1.046 16 I HN 0.043 nan 8.210 nan 0.000 0.405 17 M N 0.955 120.482 119.600 -0.122 0.000 2.106 17 M HA -0.238 4.242 4.480 0.000 0.000 0.259 17 M C 2.117 178.304 176.300 -0.187 0.000 1.068 17 M CA 1.765 56.965 55.300 -0.167 0.000 1.100 17 M CB -0.604 31.901 32.600 -0.160 0.000 1.351 17 M HN 0.162 nan 8.290 nan 0.000 0.404 18 E N -0.540 119.571 120.200 -0.148 0.000 2.085 18 E HA -0.223 4.127 4.350 0.000 0.000 0.194 18 E C 1.921 178.389 176.600 -0.219 0.000 0.994 18 E CA 1.351 57.635 56.400 -0.195 0.000 0.801 18 E CB -0.064 29.584 29.700 -0.087 0.000 0.743 18 E HN 0.551 nan 8.360 nan 0.000 0.453 19 E N 0.457 120.614 120.200 -0.071 0.000 2.085 19 E HA -0.189 4.162 4.350 0.000 0.000 0.194 19 E C 2.337 178.947 176.600 0.016 0.000 0.994 19 E CA 0.715 57.127 56.400 0.019 0.000 0.801 19 E CB -0.246 29.459 29.700 0.008 0.000 0.743 19 E HN 0.347 nan 8.360 nan 0.000 0.453 20 L N 0.585 121.770 121.223 -0.064 0.000 2.079 20 L HA -0.193 4.147 4.340 0.000 0.000 0.210 20 L C 2.642 179.466 176.870 -0.076 0.000 1.081 20 L CA 0.811 55.623 54.840 -0.046 0.000 0.752 20 L CB -0.510 41.420 42.059 -0.216 0.000 0.896 20 L HN 0.123 nan 8.230 nan 0.000 0.433 21 L N -1.065 120.022 121.223 -0.227 0.000 2.017 21 L HA -0.241 4.099 4.340 0.000 0.000 0.208 21 L C 2.808 179.667 176.870 -0.018 0.000 1.073 21 L CA 1.144 55.883 54.840 -0.168 0.000 0.745 21 L CB -0.891 41.017 42.059 -0.252 0.000 0.894 21 L HN 0.384 nan 8.230 nan 0.000 0.432 22 H N -1.294 117.837 119.070 0.102 0.000 2.423 22 H HA -0.162 4.394 4.556 0.000 0.000 0.297 22 H C 2.023 177.439 175.328 0.146 0.000 1.075 22 H CA 1.363 57.475 56.048 0.107 0.000 1.342 22 H CB -0.469 29.340 29.762 0.079 0.000 1.395 22 H HN 0.328 nan 8.280 nan 0.000 0.530 23 F N 1.248 121.289 119.950 0.152 0.000 2.113 23 F HA -0.206 4.321 4.527 0.000 0.000 0.297 23 F C 2.929 178.840 175.800 0.186 0.000 1.103 23 F CA 1.512 59.597 58.000 0.143 0.000 1.248 23 F CB -0.213 38.836 39.000 0.081 0.000 0.999 23 F HN 0.188 nan 8.300 nan 0.000 0.475 24 H N 0.119 119.137 119.070 -0.087 0.000 2.352 24 H HA -0.181 4.375 4.556 0.000 0.000 0.299 24 H C 1.623 176.903 175.328 -0.080 0.000 1.097 24 H CA 2.014 57.993 56.048 -0.115 0.000 1.311 24 H CB -0.351 29.513 29.762 0.170 0.000 1.377 24 H HN 0.264 nan 8.280 nan 0.000 0.504 25 D N -0.287 120.076 120.400 -0.062 0.000 2.133 25 D HA -0.203 4.437 4.640 0.000 0.000 0.192 25 D C 2.169 178.406 176.300 -0.106 0.000 1.001 25 D CA 1.729 55.692 54.000 -0.061 0.000 0.844 25 D CB -0.707 40.162 40.800 0.116 0.000 0.944 25 D HN 0.590 nan 8.370 nan 0.000 0.447 26 H N 0.137 119.111 119.070 -0.159 0.000 2.321 26 H HA -0.070 4.486 4.556 0.000 0.000 0.300 26 H C 1.812 176.994 175.328 -0.243 0.000 1.087 26 H CA 2.560 58.517 56.048 -0.150 0.000 1.319 26 H CB -0.297 29.413 29.762 -0.087 0.000 1.379 26 H HN -0.011 nan 8.280 nan 0.000 0.501 27 T N 0.989 115.237 114.554 -0.509 0.000 2.777 27 T HA -0.113 4.237 4.350 0.000 0.000 0.266 27 T C 2.032 176.448 174.700 -0.474 0.000 1.040 27 T CA 1.123 62.897 62.100 -0.544 0.000 1.141 27 T CB -0.440 68.079 68.868 -0.583 0.000 0.868 27 T HN 0.207 nan 8.240 nan 0.000 0.444 28 L N 0.935 121.817 121.223 -0.568 0.000 2.083 28 L HA 0.050 4.390 4.340 0.000 0.000 0.209 28 L C 2.346 178.913 176.870 -0.505 0.000 1.083 28 L CA 1.588 56.041 54.840 -0.646 0.000 0.752 28 L CB -0.649 40.935 42.059 -0.792 0.000 0.899 28 L HN 0.247 nan 8.230 nan 0.000 0.433 29 M N -0.974 118.462 119.600 -0.273 0.000 2.082 29 M HA -0.298 4.182 4.480 0.000 0.000 0.258 29 M C 2.275 178.513 176.300 -0.103 0.000 1.071 29 M CA 2.340 57.589 55.300 -0.085 0.000 1.103 29 M CB -0.274 32.283 32.600 -0.072 0.000 1.307 29 M HN 0.316 nan 8.290 nan 0.000 0.409 30 I N -0.528 119.916 120.570 -0.209 0.000 2.151 30 I HA -0.333 3.837 4.170 0.000 0.000 0.243 30 I C 2.237 178.271 176.117 -0.138 0.000 1.080 30 I CA 1.318 62.514 61.300 -0.174 0.000 1.339 30 I CB -0.464 37.389 38.000 -0.246 0.000 1.039 30 I HN 0.177 nan 8.210 nan 0.000 0.409 31 V N 0.458 120.238 119.914 -0.223 0.000 2.287 31 V HA -0.312 3.808 4.120 0.000 0.000 0.248 31 V C 2.210 178.241 176.094 -0.105 0.000 1.053 31 V CA 2.096 64.269 62.300 -0.213 0.000 1.027 31 V CB -0.666 30.960 31.823 -0.330 0.000 0.646 31 V HN 0.309 nan 8.190 nan 0.000 0.447 32 F N -1.295 118.612 119.950 -0.072 0.000 2.146 32 F HA -0.177 4.350 4.527 0.000 0.000 0.298 32 F C 2.280 178.054 175.800 -0.044 0.000 1.096 32 F CA 0.720 58.688 58.000 -0.052 0.000 1.275 32 F CB -0.291 38.677 39.000 -0.054 0.000 1.008 32 F HN 0.127 nan 8.300 nan 0.000 0.480 33 L N 0.393 121.708 121.223 0.153 0.000 2.042 33 L HA -0.239 4.101 4.340 0.000 0.000 0.210 33 L C 2.156 179.057 176.870 0.051 0.000 1.076 33 L CA 1.778 56.660 54.840 0.070 0.000 0.749 33 L CB -1.019 41.058 42.059 0.029 0.000 0.893 33 L HN 0.141 nan 8.230 nan 0.000 0.432 34 I N -1.157 119.433 120.570 0.032 0.000 2.233 34 I HA -0.245 3.925 4.170 0.000 0.000 0.243 34 I C 2.490 178.624 176.117 0.029 0.000 1.093 34 I CA 1.287 62.598 61.300 0.017 0.000 1.380 34 I CB -0.353 37.641 38.000 -0.010 0.000 1.067 34 I HN 0.297 nan 8.210 nan 0.000 0.413 35 S N 0.177 115.902 115.700 0.043 0.000 2.423 35 S HA -0.148 4.322 4.470 0.000 0.000 0.231 35 S C 2.048 176.688 174.600 0.067 0.000 1.014 35 S CA 1.167 59.397 58.200 0.050 0.000 0.965 35 S CB -0.628 62.608 63.200 0.060 0.000 0.785 35 S HN 0.539 nan 8.310 nan 0.000 0.495 36 S N 1.325 117.075 115.700 0.083 0.000 2.446 36 S HA 0.151 4.621 4.470 0.000 0.000 0.225 36 S C 1.735 176.391 174.600 0.094 0.000 1.016 36 S CA 0.426 58.670 58.200 0.073 0.000 0.943 36 S CB -0.628 62.600 63.200 0.047 0.000 0.786 36 S HN 0.360 nan 8.310 nan 0.000 0.508 37 L N 1.856 123.129 121.223 0.083 0.000 2.083 37 L HA 0.075 4.415 4.340 0.000 0.000 0.209 37 L C 2.433 179.376 176.870 0.121 0.000 1.083 37 L CA 1.361 56.273 54.840 0.120 0.000 0.752 37 L CB -0.547 41.559 42.059 0.077 0.000 0.899 37 L HN 0.232 nan 8.230 nan 0.000 0.433 38 V N -0.877 119.071 119.914 0.057 0.000 2.379 38 V HA -0.227 3.893 4.120 0.000 0.000 0.245 38 V C 2.376 178.483 176.094 0.021 0.000 1.044 38 V CA 1.465 63.773 62.300 0.014 0.000 1.036 38 V CB -0.504 31.309 31.823 -0.017 0.000 0.664 38 V HN 0.447 nan 8.190 nan 0.000 0.453 39 L N -0.410 120.843 121.223 0.049 0.000 2.017 39 L HA -0.193 4.147 4.340 0.000 0.000 0.208 39 L C 2.301 179.207 176.870 0.061 0.000 1.073 39 L CA 2.192 57.059 54.840 0.044 0.000 0.745 39 L CB -1.101 40.992 42.059 0.056 0.000 0.894 39 L HN 0.474 nan 8.230 nan 0.000 0.432 40 Y N 0.179 120.473 120.300 -0.010 0.000 2.081 40 Y HA -0.288 4.262 4.550 0.000 0.000 0.280 40 Y C 2.433 178.329 175.900 -0.007 0.000 1.163 40 Y CA 2.229 60.325 58.100 -0.007 0.000 1.135 40 Y CB -0.539 37.919 38.460 -0.004 0.000 0.970 40 Y HN 0.236 nan 8.280 nan 0.000 0.498 41 I N -0.228 120.226 120.570 -0.193 0.000 2.208 41 I HA -0.362 3.808 4.170 0.000 0.000 0.245 41 I C 2.434 178.407 176.117 -0.240 0.000 1.097 41 I CA 1.616 62.755 61.300 -0.267 0.000 1.363 41 I CB -0.468 37.487 38.000 -0.075 0.000 1.051 41 I HN 0.278 nan 8.210 nan 0.000 0.413 42 I N 0.611 121.090 120.570 -0.150 0.000 2.118 42 I HA -0.384 3.786 4.170 0.000 0.000 0.241 42 I C 2.805 178.834 176.117 -0.147 0.000 1.070 42 I CA 2.128 63.358 61.300 -0.117 0.000 1.327 42 I CB -0.493 37.465 38.000 -0.071 0.000 1.034 42 I HN 0.357 nan 8.210 nan 0.000 0.405 43 S N 1.011 116.605 115.700 -0.175 0.000 2.382 43 S HA -0.208 4.262 4.470 0.000 0.000 0.228 43 S C 1.989 176.455 174.600 -0.223 0.000 1.027 43 S CA 1.090 59.194 58.200 -0.160 0.000 0.991 43 S CB -0.886 62.254 63.200 -0.100 0.000 0.823 43 S HN 0.380 nan 8.310 nan 0.000 0.469 44 L N 1.004 121.984 121.223 -0.406 0.000 2.083 44 L HA 0.039 4.379 4.340 0.000 0.000 0.209 44 L C 2.396 179.166 176.870 -0.167 0.000 1.083 44 L CA 1.773 56.408 54.840 -0.342 0.000 0.752 44 L CB -0.630 41.119 42.059 -0.517 0.000 0.899 44 L HN 0.258 nan 8.230 nan 0.000 0.433 45 M N -1.346 118.168 119.600 -0.143 0.000 2.319 45 M HA -0.048 4.432 4.480 0.000 0.000 0.265 45 M C 1.887 178.151 176.300 -0.060 0.000 1.068 45 M CA 1.243 56.494 55.300 -0.081 0.000 1.118 45 M CB -0.731 31.826 32.600 -0.072 0.000 1.395 45 M HN 0.278 nan 8.290 nan 0.000 0.435 46 L N -0.057 121.125 121.223 -0.069 0.000 2.607 46 L HA 0.073 4.413 4.340 0.000 0.000 0.228 46 L C 0.937 177.784 176.870 -0.038 0.000 1.123 46 L CA 0.320 55.132 54.840 -0.047 0.000 0.890 46 L CB -0.412 41.619 42.059 -0.048 0.000 1.103 46 L HN 0.302 nan 8.230 nan 0.000 0.468 47 T N -4.388 110.140 114.554 -0.043 0.000 3.293 47 T HA 0.165 4.515 4.350 0.000 0.000 0.276 47 T C 0.263 174.953 174.700 -0.017 0.000 1.003 47 T CA -0.283 61.800 62.100 -0.028 0.000 0.916 47 T CB 0.314 69.163 68.868 -0.032 0.000 1.134 47 T HN -0.003 nan 8.240 nan 0.000 0.530 48 T N 0.410 114.956 114.554 -0.013 0.000 2.912 48 T HA 0.412 4.762 4.350 0.000 0.000 0.299 48 T C 0.362 175.062 174.700 0.001 0.000 1.052 48 T CA -0.737 61.361 62.100 -0.003 0.000 0.996 48 T CB 1.401 70.269 68.868 0.001 0.000 1.070 48 T HN -0.142 nan 8.240 nan 0.000 0.465 49 K N 2.816 123.218 120.400 0.004 0.000 2.418 49 K HA 0.238 4.558 4.320 0.000 0.000 0.195 49 K C 0.797 177.403 176.600 0.010 0.000 1.035 49 K CA 0.164 56.454 56.287 0.006 0.000 1.003 49 K CB -0.263 32.240 32.500 0.004 0.000 0.793 49 K HN 0.589 nan 8.250 nan 0.000 0.494 50 L N 2.100 123.330 121.223 0.013 0.000 2.485 50 L HA -0.000 4.340 4.340 0.000 0.000 0.275 50 L C 0.779 177.667 176.870 0.031 0.000 1.207 50 L CA 0.238 55.089 54.840 0.019 0.000 0.855 50 L CB 0.235 42.307 42.059 0.022 0.000 1.114 50 L HN 0.110 nan 8.230 nan 0.000 0.485 51 T N -1.141 113.436 114.554 0.038 0.000 2.908 51 T HA 0.440 4.790 4.350 0.000 0.000 0.290 51 T C -0.828 173.943 174.700 0.118 0.000 1.034 51 T CA -0.752 61.386 62.100 0.063 0.000 1.010 51 T CB 1.778 70.674 68.868 0.045 0.000 1.068 51 T HN 0.738 nan 8.240 nan 0.000 0.481 52 H N 0.786 119.859 119.070 0.006 0.000 3.239 52 H HA 0.397 4.953 4.556 0.000 0.000 0.320 52 H C 0.255 175.588 175.328 0.009 0.000 1.074 52 H CA -0.592 55.460 56.048 0.008 0.000 1.553 52 H CB 1.113 30.881 29.762 0.010 0.000 1.752 52 H HN 0.893 nan 8.280 nan 0.000 0.513 53 T N 0.583 115.289 114.554 0.254 0.000 3.040 53 T HA 0.119 4.469 4.350 0.000 0.000 0.266 53 T C 0.890 175.651 174.700 0.102 0.000 1.005 53 T CA 0.193 62.358 62.100 0.109 0.000 0.906 53 T CB 0.130 69.037 68.868 0.064 0.000 1.082 53 T HN 0.423 nan 8.240 nan 0.000 0.531 54 S N 1.641 117.460 115.700 0.198 0.000 2.608 54 S HA 0.318 4.788 4.470 0.000 0.000 0.261 54 S C 0.242 174.891 174.600 0.081 0.000 1.314 54 S CA -0.464 57.819 58.200 0.139 0.000 0.992 54 S CB -0.011 63.282 63.200 0.155 0.000 0.935 54 S HN 0.275 nan 8.310 nan 0.000 0.564 55 T N 2.642 117.230 114.554 0.056 0.000 2.822 55 T HA 0.103 4.453 4.350 0.000 0.000 0.288 55 T C 0.064 174.768 174.700 0.007 0.000 0.991 55 T CA 0.695 62.807 62.100 0.020 0.000 1.176 55 T CB -0.595 68.286 68.868 0.021 0.000 0.951 55 T HN 0.503 nan 8.240 nan 0.000 0.526 56 M N 3.084 122.652 119.600 -0.053 0.000 2.300 56 M HA 0.265 4.745 4.480 0.000 0.000 0.348 56 M C 0.209 176.492 176.300 -0.028 0.000 1.151 56 M CA -0.779 54.478 55.300 -0.072 0.000 1.046 56 M CB 1.231 33.739 32.600 -0.155 0.000 1.647 56 M HN 0.505 nan 8.290 nan 0.000 0.451 57 D N 1.806 122.195 120.400 -0.018 0.000 2.317 57 D HA 0.363 5.003 4.640 0.000 0.000 0.252 57 D C 0.452 176.723 176.300 -0.049 0.000 1.174 57 D CA -0.054 53.932 54.000 -0.023 0.000 0.866 57 D CB 1.271 42.060 40.800 -0.017 0.000 1.127 57 D HN 0.660 nan 8.370 nan 0.000 0.467 58 A N 3.676 126.465 122.820 -0.052 0.000 2.132 58 A HA -0.022 4.298 4.320 0.000 0.000 0.213 58 A C 1.088 178.576 177.584 -0.159 0.000 1.154 58 A CA 0.253 52.238 52.037 -0.086 0.000 0.753 58 A CB -0.375 18.609 19.000 -0.025 0.000 0.826 58 A HN 0.698 nan 8.150 nan 0.000 0.469 59 Q N 0.290 120.021 119.800 -0.115 0.000 2.678 59 Q HA 0.405 4.745 4.340 0.000 0.000 0.222 59 Q C -0.222 175.694 176.000 -0.139 0.000 1.281 59 Q CA 0.595 56.327 55.803 -0.119 0.000 0.994 59 Q CB -0.053 28.643 28.738 -0.069 0.000 1.452 59 Q HN 0.621 nan 8.270 nan 0.000 0.570 60 E N -0.284 119.790 120.200 -0.210 0.000 1.607 60 E HA -0.131 4.219 4.350 0.000 0.000 0.241 60 E C 0.759 177.190 176.600 -0.281 0.000 1.061 60 E CA 0.308 56.595 56.400 -0.188 0.000 1.526 60 E CB -0.857 28.762 29.700 -0.135 0.000 4.156 60 E HN 0.108 nan 8.360 nan 0.000 0.858 61 V N 1.852 121.529 119.914 -0.396 0.000 2.490 61 V HA -0.183 3.937 4.120 0.000 0.000 0.250 61 V C 1.787 177.198 176.094 -1.137 0.000 1.061 61 V CA 2.593 64.490 62.300 -0.672 0.000 1.064 61 V CB -0.262 31.149 31.823 -0.687 0.000 0.670 61 V HN 0.333 nan 8.190 nan 0.000 0.461 62 E N -0.667 118.982 120.200 -0.919 0.000 2.106 62 E HA -0.172 4.178 4.350 0.000 0.000 0.192 62 E C 2.131 178.491 176.600 -0.400 0.000 0.984 62 E CA 1.655 57.576 56.400 -0.798 0.000 0.806 62 E CB -0.355 29.144 29.700 -0.335 0.000 0.750 62 E HN 0.626 nan 8.360 nan 0.000 0.458 63 T N 2.045 116.437 114.554 -0.271 0.000 2.624 63 T HA -0.205 4.145 4.350 0.000 0.000 0.268 63 T C 2.062 176.699 174.700 -0.105 0.000 1.041 63 T CA 1.305 63.321 62.100 -0.141 0.000 1.159 63 T CB -0.328 68.474 68.868 -0.109 0.000 0.863 63 T HN 0.107 nan 8.240 nan 0.000 0.434 64 I N 0.339 120.819 120.570 -0.151 0.000 2.163 64 I HA -0.176 3.994 4.170 0.000 0.000 0.243 64 I C 2.199 178.393 176.117 0.128 0.000 1.085 64 I CA 1.550 62.835 61.300 -0.026 0.000 1.347 64 I CB -0.314 37.668 38.000 -0.030 0.000 1.044 64 I HN 0.559 nan 8.210 nan 0.000 0.408 65 W N -0.654 120.651 121.300 0.009 0.000 3.405 65 W HA 0.255 4.915 4.660 0.000 0.000 0.300 65 W C 1.467 177.991 176.519 0.008 0.000 1.286 65 W CA -0.054 57.296 57.345 0.009 0.000 1.762 65 W CB -1.284 28.180 29.460 0.008 0.000 1.087 65 W HN -0.239 nan 8.180 nan 0.000 0.703 66 T N 0.547 115.239 114.554 0.231 0.000 3.114 66 T HA 0.081 4.431 4.350 0.000 0.000 0.240 66 T C 1.816 176.574 174.700 0.096 0.000 0.983 66 T CA 0.704 62.894 62.100 0.150 0.000 1.151 66 T CB 0.039 68.968 68.868 0.103 0.000 0.974 66 T HN -0.094 nan 8.240 nan 0.000 0.442 67 I N 1.807 122.418 120.570 0.067 0.000 2.226 67 I HA -0.061 4.109 4.170 0.000 0.000 0.245 67 I C 2.253 178.406 176.117 0.060 0.000 1.100 67 I CA 1.131 62.462 61.300 0.050 0.000 1.374 67 I CB -0.977 37.041 38.000 0.031 0.000 1.057 67 I HN 0.233 nan 8.210 nan 0.000 0.413 68 L N 1.194 122.463 121.223 0.078 0.000 1.994 68 L HA -0.083 4.257 4.340 0.000 0.000 0.208 68 L C -0.225 176.687 176.870 0.069 0.000 1.071 68 L CA 2.318 57.202 54.840 0.074 0.000 0.745 68 L CB -2.224 39.889 42.059 0.090 0.000 0.892 68 L HN 0.090 nan 8.230 nan 0.000 0.431 69 P HA -0.142 nan 4.420 nan 0.000 0.216 69 P C 1.579 178.912 177.300 0.054 0.000 1.150 69 P CA 1.826 64.963 63.100 0.062 0.000 0.837 69 P CB -0.083 31.659 31.700 0.069 0.000 0.786 70 A N -0.462 122.393 122.820 0.058 0.000 1.883 70 A HA -0.214 4.106 4.320 0.000 0.000 0.217 70 A C 2.216 179.830 177.584 0.049 0.000 1.186 70 A CA 1.712 53.780 52.037 0.051 0.000 0.624 70 A CB -1.688 17.341 19.000 0.047 0.000 0.822 70 A HN 0.122 nan 8.150 nan 0.000 0.444 71 I N -0.492 120.107 120.570 0.049 0.000 2.226 71 I HA -0.250 3.920 4.170 0.000 0.000 0.245 71 I C 2.280 178.430 176.117 0.054 0.000 1.100 71 I CA 1.265 62.595 61.300 0.049 0.000 1.374 71 I CB -0.340 37.687 38.000 0.045 0.000 1.057 71 I HN 0.309 nan 8.210 nan 0.000 0.413 72 I N 0.474 121.073 120.570 0.048 0.000 2.226 72 I HA -0.308 3.862 4.170 0.000 0.000 0.245 72 I C 2.461 178.610 176.117 0.053 0.000 1.100 72 I CA 1.462 62.787 61.300 0.041 0.000 1.374 72 I CB -0.295 37.718 38.000 0.022 0.000 1.057 72 I HN 0.197 nan 8.210 nan 0.000 0.413 73 L N 0.274 121.529 121.223 0.054 0.000 2.017 73 L HA -0.233 4.107 4.340 0.000 0.000 0.208 73 L C 2.558 179.479 176.870 0.085 0.000 1.073 73 L CA 1.581 56.459 54.840 0.064 0.000 0.745 73 L CB -0.488 41.604 42.059 0.055 0.000 0.894 73 L HN 0.207 nan 8.230 nan 0.000 0.432 74 I N -0.581 120.034 120.570 0.075 0.000 2.264 74 I HA -0.315 3.855 4.170 0.000 0.000 0.248 74 I C 2.216 178.396 176.117 0.106 0.000 1.111 74 I CA 0.994 62.340 61.300 0.078 0.000 1.382 74 I CB -0.169 37.866 38.000 0.059 0.000 1.060 74 I HN 0.225 nan 8.210 nan 0.000 0.418 75 L N 0.017 121.312 121.223 0.120 0.000 2.362 75 L HA -0.096 4.244 4.340 0.000 0.000 0.219 75 L C 2.157 179.216 176.870 0.314 0.000 1.134 75 L CA 1.636 56.583 54.840 0.179 0.000 0.807 75 L CB -0.653 41.505 42.059 0.165 0.000 0.927 75 L HN 0.214 nan 8.230 nan 0.000 0.447 76 I N -1.346 119.379 120.570 0.259 0.000 2.339 76 I HA -0.139 4.031 4.170 0.000 0.000 0.245 76 I C 2.506 178.840 176.117 0.361 0.000 1.096 76 I CA 0.890 62.403 61.300 0.355 0.000 1.408 76 I CB -0.394 37.733 38.000 0.212 0.000 1.092 76 I HN 0.134 nan 8.210 nan 0.000 0.423 77 A N 0.854 123.798 122.820 0.207 0.000 1.902 77 A HA -0.165 4.155 4.320 0.000 0.000 0.217 77 A C 2.168 179.807 177.584 0.091 0.000 1.181 77 A CA 1.393 53.510 52.037 0.134 0.000 0.623 77 A CB -0.668 18.388 19.000 0.095 0.000 0.818 77 A HN 0.256 nan 8.150 nan 0.000 0.443 78 L N 0.328 121.608 121.223 0.096 0.000 1.970 78 L HA -0.109 4.231 4.340 0.000 0.000 0.212 78 L C -0.240 176.642 176.870 0.019 0.000 1.071 78 L CA 2.529 57.400 54.840 0.051 0.000 0.751 78 L CB -1.681 40.406 42.059 0.047 0.000 0.889 78 L HN 0.263 nan 8.230 nan 0.000 0.432 79 P HA -0.137 nan 4.420 nan 0.000 0.218 79 P C 1.944 179.089 177.300 -0.258 0.000 1.149 79 P CA 1.597 64.681 63.100 -0.027 0.000 0.817 79 P CB 0.030 31.797 31.700 0.111 0.000 0.785 80 S N -0.119 115.354 115.700 -0.378 0.000 2.348 80 S HA -0.106 4.364 4.470 0.000 0.000 0.221 80 S C 2.039 176.425 174.600 -0.357 0.000 1.033 80 S CA 1.056 58.782 58.200 -0.789 0.000 1.010 80 S CB -1.020 61.948 63.200 -0.387 0.000 0.891 80 S HN 0.013 nan 8.310 nan 0.000 0.442 81 L N 1.132 122.280 121.223 -0.124 0.000 2.141 81 L HA 0.007 4.347 4.340 0.000 0.000 0.209 81 L C 2.924 179.852 176.870 0.097 0.000 1.094 81 L CA 1.274 56.129 54.840 0.026 0.000 0.763 81 L CB -0.594 41.545 42.059 0.134 0.000 0.908 81 L HN 0.358 nan 8.230 nan 0.000 0.437 82 R N 1.005 121.512 120.500 0.011 0.000 2.105 82 R HA -0.185 4.155 4.340 0.000 0.000 0.239 82 R C 2.213 178.512 176.300 -0.002 0.000 1.135 82 R CA 1.629 57.743 56.100 0.024 0.000 0.967 82 R CB -0.231 30.056 30.300 -0.021 0.000 0.861 82 R HN 0.339 nan 8.270 nan 0.000 0.442 83 I N 0.579 121.087 120.570 -0.104 0.000 2.353 83 I HA -0.248 3.922 4.170 0.000 0.000 0.248 83 I C 2.285 178.331 176.117 -0.118 0.000 1.119 83 I CA 0.367 61.592 61.300 -0.125 0.000 1.417 83 I CB -0.180 37.693 38.000 -0.211 0.000 1.078 83 I HN 0.203 nan 8.210 nan 0.000 0.421 84 L N 0.322 121.453 121.223 -0.153 0.000 2.013 84 L HA -0.274 4.066 4.340 0.000 0.000 0.212 84 L C 2.329 179.041 176.870 -0.263 0.000 1.073 84 L CA 2.185 56.886 54.840 -0.232 0.000 0.753 84 L CB -0.759 41.115 42.059 -0.308 0.000 0.890 84 L HN 0.160 nan 8.230 nan 0.000 0.432 85 Y N -1.588 118.670 120.300 -0.070 0.000 2.243 85 Y HA -0.144 4.406 4.550 0.000 0.000 0.293 85 Y C 2.520 178.391 175.900 -0.047 0.000 1.124 85 Y CA 1.376 59.445 58.100 -0.052 0.000 1.159 85 Y CB -0.320 38.113 38.460 -0.045 0.000 1.008 85 Y HN 0.106 nan 8.280 nan 0.000 0.527 86 M N -0.569 119.079 119.600 0.080 0.000 2.151 86 M HA -0.390 4.090 4.480 0.000 0.000 0.256 86 M C 2.207 178.500 176.300 -0.013 0.000 1.072 86 M CA 2.072 57.385 55.300 0.021 0.000 1.090 86 M CB -0.520 32.077 32.600 -0.005 0.000 1.294 86 M HN 0.353 nan 8.290 nan 0.000 0.415 87 M N -0.852 118.720 119.600 -0.047 0.000 2.195 87 M HA -0.250 4.230 4.480 0.000 0.000 0.260 87 M C 1.404 177.669 176.300 -0.058 0.000 1.066 87 M CA 1.608 56.870 55.300 -0.063 0.000 1.089 87 M CB -0.707 31.839 32.600 -0.090 0.000 1.377 87 M HN 0.236 nan 8.290 nan 0.000 0.411 88 D N 0.320 120.682 120.400 -0.063 0.000 2.323 88 D HA -0.010 4.630 4.640 0.000 0.000 0.209 88 D C 0.247 176.545 176.300 -0.003 0.000 0.973 88 D CA 0.234 54.205 54.000 -0.049 0.000 0.874 88 D CB 0.250 41.001 40.800 -0.082 0.000 0.930 88 D HN 0.255 nan 8.370 nan 0.000 0.521 89 E N 0.267 120.475 120.200 0.013 0.000 2.481 89 E HA -0.024 4.326 4.350 0.000 0.000 0.263 89 E C 0.119 176.721 176.600 0.003 0.000 0.992 89 E CA -0.108 56.303 56.400 0.018 0.000 0.938 89 E CB 0.698 30.407 29.700 0.014 0.000 0.933 89 E HN 0.270 nan 8.360 nan 0.000 0.453 90 I N 4.329 124.902 120.570 0.005 0.000 2.742 90 I HA -0.185 3.985 4.170 0.000 0.000 0.287 90 I C 1.450 177.564 176.117 -0.005 0.000 1.186 90 I CA 0.367 61.667 61.300 -0.001 0.000 1.417 90 I CB 0.117 38.117 38.000 0.001 0.000 1.377 90 I HN 0.540 nan 8.210 nan 0.000 0.556 91 N N 5.135 123.829 118.700 -0.010 0.000 2.439 91 N HA -0.014 4.726 4.740 0.000 0.000 0.176 91 N C -0.011 175.493 175.510 -0.009 0.000 1.029 91 N CA 0.253 53.295 53.050 -0.013 0.000 0.886 91 N CB 0.045 38.520 38.487 -0.021 0.000 1.057 91 N HN 0.570 nan 8.380 nan 0.000 0.437 92 N N 2.030 120.725 118.700 -0.008 0.000 2.614 92 N HA -0.095 4.645 4.740 0.000 0.000 0.276 92 N C -2.458 173.051 175.510 -0.003 0.000 1.119 92 N CA 0.421 53.469 53.050 -0.003 0.000 0.742 92 N CB -0.615 37.873 38.487 0.003 0.000 0.900 92 N HN 0.371 nan 8.380 nan 0.000 0.549 93 P HA 0.125 nan 4.420 nan 0.000 0.272 93 P C 0.515 177.819 177.300 0.006 0.000 1.230 93 P CA -0.214 62.879 63.100 -0.012 0.000 0.788 93 P CB 0.680 32.363 31.700 -0.028 0.000 0.949 94 S N -0.143 115.566 115.700 0.016 0.000 2.524 94 S HA 0.246 4.716 4.470 0.000 0.000 0.215 94 S C 0.462 175.112 174.600 0.083 0.000 0.986 94 S CA -0.169 58.065 58.200 0.056 0.000 0.911 94 S CB -0.168 63.073 63.200 0.068 0.000 0.805 94 S HN 0.396 nan 8.310 nan 0.000 0.501 95 L N 1.233 122.477 121.223 0.036 0.000 2.445 95 L HA 0.659 4.999 4.340 0.000 0.000 0.262 95 L C -1.541 175.313 176.870 -0.026 0.000 0.974 95 L CA -0.001 54.864 54.840 0.042 0.000 0.822 95 L CB 2.215 44.294 42.059 0.034 0.000 1.339 95 L HN -0.042 nan 8.230 nan 0.000 0.409 96 T N 3.727 118.252 114.554 -0.048 0.000 2.792 96 T HA 0.721 5.071 4.350 0.000 0.000 0.280 96 T C -0.884 173.735 174.700 -0.134 0.000 0.990 96 T CA -0.394 61.648 62.100 -0.097 0.000 0.960 96 T CB 1.454 70.264 68.868 -0.096 0.000 0.939 96 T HN 0.382 nan 8.240 nan 0.000 0.439 97 V N 3.617 123.400 119.914 -0.218 0.000 2.628 97 V HA 0.544 4.664 4.120 0.000 0.000 0.306 97 V C -0.080 175.832 176.094 -0.303 0.000 1.045 97 V CA -1.057 61.035 62.300 -0.347 0.000 0.905 97 V CB 2.046 33.527 31.823 -0.571 0.000 0.997 97 V HN 0.706 nan 8.190 nan 0.000 0.436 98 K N 1.213 121.453 120.400 -0.268 0.000 2.156 98 K HA 0.705 5.025 4.320 0.000 0.000 0.254 98 K C -0.569 175.863 176.600 -0.279 0.000 0.950 98 K CA -0.420 55.714 56.287 -0.254 0.000 0.849 98 K CB 1.995 34.389 32.500 -0.176 0.000 1.100 98 K HN 0.770 nan 8.250 nan 0.000 0.434 99 T N 2.297 116.619 114.554 -0.386 0.000 2.861 99 T HA 0.538 4.888 4.350 0.000 0.000 0.287 99 T C -1.209 173.306 174.700 -0.309 0.000 1.003 99 T CA -0.832 60.975 62.100 -0.489 0.000 0.977 99 T CB 0.659 69.055 68.868 -0.787 0.000 0.996 99 T HN 0.288 nan 8.240 nan 0.000 0.448 100 M N 3.486 122.923 119.600 -0.272 0.000 2.311 100 M HA 0.434 4.914 4.480 0.000 0.000 0.325 100 M C 0.662 176.685 176.300 -0.461 0.000 1.061 100 M CA -0.702 54.408 55.300 -0.317 0.000 0.957 100 M CB 1.163 33.548 32.600 -0.359 0.000 1.646 100 M HN 0.818 nan 8.290 nan 0.000 0.434 101 G N 3.349 111.791 108.800 -0.597 0.000 2.403 101 G HA2 0.503 4.463 3.960 0.000 0.000 0.259 101 G HA3 0.503 4.463 3.960 0.000 0.000 0.259 101 G C -0.511 173.477 174.900 -1.521 0.000 1.244 101 G CA -0.167 44.150 45.100 -1.306 0.000 0.849 101 G HN 0.777 nan 8.290 nan 0.000 0.532 102 H N 0.624 118.813 119.070 -1.468 0.000 2.949 102 H HA 0.279 4.835 4.556 0.000 0.000 0.356 102 H C -0.632 174.111 175.328 -0.975 0.000 1.212 102 H CA -0.692 54.724 56.048 -1.053 0.000 1.136 102 H CB 1.817 30.838 29.762 -1.235 0.000 1.869 102 H HN 0.430 nan 8.280 nan 0.000 0.556 103 Q N 1.334 120.791 119.800 -0.572 0.000 2.344 103 Q HA 0.117 4.457 4.340 0.000 0.000 0.253 103 Q C -0.789 174.905 176.000 -0.510 0.000 1.050 103 Q CA 0.088 55.187 55.803 -1.174 0.000 0.912 103 Q CB 0.967 28.666 28.738 -1.733 0.000 1.258 103 Q HN 0.341 nan 8.270 nan 0.000 0.443 104 W N 5.302 126.766 121.300 0.274 0.000 2.517 104 W HA 0.289 4.949 4.660 0.000 0.000 0.301 104 W C -0.832 175.776 176.519 0.149 0.000 1.002 104 W CA -0.690 56.735 57.345 0.133 0.000 1.415 104 W CB 0.634 30.215 29.460 0.201 0.000 1.275 104 W HN 0.605 nan 8.180 nan 0.000 0.413 105 Y N -0.080 120.070 120.300 -0.249 0.000 2.889 105 Y HA 0.503 5.053 4.550 0.000 0.000 0.379 105 Y C -2.054 173.551 175.900 -0.491 0.000 1.179 105 Y CA -2.504 55.370 58.100 -0.377 0.000 1.178 105 Y CB 0.226 38.153 38.460 -0.890 0.000 1.460 105 Y HN 0.122 nan 8.280 nan 0.000 0.472 106 W N 1.859 123.094 121.300 -0.108 0.000 2.627 106 W HA 0.766 5.426 4.660 0.000 0.000 0.339 106 W C -0.491 175.904 176.519 -0.207 0.000 1.058 106 W CA -0.508 56.702 57.345 -0.226 0.000 1.223 106 W CB 2.314 31.700 29.460 -0.124 0.000 1.389 106 W HN 0.717 nan 8.180 nan 0.000 0.541 107 S N 1.012 116.637 115.700 -0.125 0.000 2.532 107 S HA 0.722 5.192 4.470 0.000 0.000 0.301 107 S C -1.420 172.782 174.600 -0.663 0.000 1.083 107 S CA -0.787 57.303 58.200 -0.184 0.000 1.025 107 S CB 1.240 64.493 63.200 0.088 0.000 1.056 107 S HN 0.370 nan 8.310 nan 0.000 0.494 108 Y N 0.076 120.197 120.300 -0.299 0.000 2.524 108 Y HA 0.615 5.165 4.550 0.000 0.000 0.344 108 Y C 0.163 175.925 175.900 -0.229 0.000 1.012 108 Y CA -0.886 56.995 58.100 -0.365 0.000 1.068 108 Y CB 1.965 40.097 38.460 -0.547 0.000 1.249 108 Y HN 0.714 nan 8.280 nan 0.000 0.468 109 E N 1.693 121.912 120.200 0.032 0.000 2.274 109 E HA 0.307 4.657 4.350 0.000 0.000 0.269 109 E C -1.983 174.700 176.600 0.138 0.000 0.891 109 E CA -0.728 55.743 56.400 0.119 0.000 0.784 109 E CB 1.795 31.505 29.700 0.018 0.000 1.225 109 E HN 0.548 nan 8.360 nan 0.000 0.412 110 Y N 1.288 121.672 120.300 0.139 0.000 2.388 110 Y HA 0.232 4.782 4.550 0.000 0.000 0.328 110 Y C 0.898 176.842 175.900 0.074 0.000 0.963 110 Y CA -0.626 57.566 58.100 0.154 0.000 1.240 110 Y CB 1.591 40.232 38.460 0.302 0.000 1.118 110 Y HN 0.535 nan 8.280 nan 0.000 0.484 111 T N -3.421 111.195 114.554 0.103 0.000 3.170 111 T HA 0.061 4.412 4.350 0.000 0.000 0.288 111 T C 0.658 175.305 174.700 -0.089 0.000 0.992 111 T CA -0.275 61.841 62.100 0.028 0.000 0.909 111 T CB 0.095 68.975 68.868 0.021 0.000 1.133 111 T HN 0.359 nan 8.240 nan 0.000 0.530 112 D N 1.414 121.680 120.400 -0.224 0.000 2.149 112 D HA -0.053 4.587 4.640 0.000 0.000 0.198 112 D C 0.824 176.728 176.300 -0.659 0.000 0.990 112 D CA 1.725 55.400 54.000 -0.542 0.000 0.839 112 D CB 0.068 40.319 40.800 -0.916 0.000 0.948 112 D HN 0.626 nan 8.370 nan 0.000 0.460 113 Y N -0.769 119.582 120.300 0.086 0.000 3.116 113 Y HA 0.284 4.834 4.550 0.000 0.000 0.220 113 Y C 1.046 176.972 175.900 0.042 0.000 0.965 113 Y CA -0.559 57.574 58.100 0.055 0.000 1.476 113 Y CB 0.082 38.571 38.460 0.048 0.000 1.493 113 Y HN -0.334 nan 8.280 nan 0.000 0.423 114 E N 1.382 121.720 120.200 0.231 0.000 2.250 114 E HA 0.138 4.488 4.350 0.000 0.000 0.269 114 E C -0.807 175.849 176.600 0.093 0.000 1.018 114 E CA -0.189 56.287 56.400 0.127 0.000 0.873 114 E CB 0.752 30.507 29.700 0.091 0.000 1.134 114 E HN 0.170 nan 8.360 nan 0.000 0.403 115 D N 1.771 122.212 120.400 0.068 0.000 3.057 115 D HA 0.099 4.739 4.640 0.000 0.000 0.246 115 D C -0.382 175.974 176.300 0.093 0.000 1.238 115 D CA -0.296 53.747 54.000 0.072 0.000 0.949 115 D CB -0.370 40.462 40.800 0.053 0.000 1.086 115 D HN 0.066 nan 8.370 nan 0.000 0.487 116 L N 1.600 122.898 121.223 0.125 0.000 2.367 116 L HA 0.293 4.633 4.340 0.000 0.000 0.275 116 L C -0.020 177.015 176.870 0.275 0.000 1.129 116 L CA 0.083 55.016 54.840 0.155 0.000 0.839 116 L CB 0.837 42.939 42.059 0.071 0.000 1.133 116 L HN 0.057 nan 8.230 nan 0.000 0.453 117 S N 3.809 119.683 115.700 0.290 0.000 2.596 117 S HA 0.904 5.374 4.470 0.000 0.000 0.270 117 S C -0.867 173.991 174.600 0.429 0.000 1.155 117 S CA -0.703 57.675 58.200 0.295 0.000 0.827 117 S CB 1.467 64.763 63.200 0.161 0.000 1.130 117 S HN 0.785 nan 8.310 nan 0.000 0.467 118 F N -1.497 118.640 119.950 0.311 0.000 2.741 118 F HA 0.708 5.235 4.527 0.000 0.000 0.311 118 F C -1.468 174.534 175.800 0.337 0.000 1.149 118 F CA -1.132 57.042 58.000 0.290 0.000 0.930 118 F CB 0.242 39.428 39.000 0.309 0.000 1.312 118 F HN 0.410 nan 8.300 nan 0.000 0.450 119 D N 0.717 121.410 120.400 0.489 0.000 2.312 119 D HA 0.412 5.052 4.640 0.000 0.000 0.248 119 D C -0.838 175.831 176.300 0.616 0.000 1.086 119 D CA -0.182 54.084 54.000 0.443 0.000 0.948 119 D CB 1.828 42.814 40.800 0.310 0.000 1.162 119 D HN 0.583 nan 8.370 nan 0.000 0.446 120 S N 1.182 117.180 115.700 0.498 0.000 2.746 120 S HA 0.360 4.830 4.470 0.000 0.000 0.273 120 S C -1.561 173.257 174.600 0.363 0.000 1.172 120 S CA -0.639 57.908 58.200 0.579 0.000 1.116 120 S CB -0.328 63.356 63.200 0.807 0.000 1.057 120 S HN 0.252 nan 8.310 nan 0.000 0.483 121 Y N 2.687 123.202 120.300 0.359 0.000 2.387 121 Y HA 0.457 5.007 4.550 0.000 0.000 0.330 121 Y C 0.730 176.791 175.900 0.268 0.000 1.133 121 Y CA -0.994 57.284 58.100 0.297 0.000 1.152 121 Y CB 1.298 39.856 38.460 0.165 0.000 1.215 121 Y HN 0.563 nan 8.280 nan 0.000 0.466 122 M N 3.630 123.497 119.600 0.446 0.000 2.251 122 M HA 0.093 4.573 4.480 0.000 0.000 0.343 122 M C -0.861 175.599 176.300 0.267 0.000 1.245 122 M CA -0.066 55.435 55.300 0.336 0.000 1.061 122 M CB 0.205 33.000 32.600 0.325 0.000 1.723 122 M HN 0.423 nan 8.290 nan 0.000 0.449 123 I N 7.713 128.405 120.570 0.204 0.000 2.436 123 I HA 0.201 4.371 4.170 0.000 0.000 0.289 123 I C -1.969 174.203 176.117 0.093 0.000 1.083 123 I CA -2.240 59.140 61.300 0.133 0.000 1.372 123 I CB -0.340 37.727 38.000 0.112 0.000 1.408 123 I HN 0.474 nan 8.210 nan 0.000 0.516 124 P HA 0.090 nan 4.420 nan 0.000 0.268 124 P C 1.070 178.371 177.300 0.003 0.000 1.208 124 P CA 0.016 63.119 63.100 0.006 0.000 0.777 124 P CB 0.460 32.149 31.700 -0.019 0.000 0.875 125 T N 0.186 114.730 114.554 -0.018 0.000 2.803 125 T HA -0.154 4.196 4.350 0.000 0.000 0.269 125 T C 1.643 176.339 174.700 -0.008 0.000 1.052 125 T CA 2.167 64.261 62.100 -0.009 0.000 1.136 125 T CB -0.643 68.213 68.868 -0.021 0.000 0.864 125 T HN 0.614 nan 8.240 nan 0.000 0.467 126 S N 1.022 116.712 115.700 -0.016 0.000 2.522 126 S HA 0.046 4.516 4.470 0.000 0.000 0.227 126 S C 1.450 176.046 174.600 -0.006 0.000 0.986 126 S CA 0.443 58.635 58.200 -0.014 0.000 0.929 126 S CB -0.163 63.024 63.200 -0.021 0.000 0.769 126 S HN 0.596 nan 8.310 nan 0.000 0.529 127 E N 0.514 120.715 120.200 0.001 0.000 2.526 127 E HA 0.327 4.677 4.350 0.000 0.000 0.208 127 E C -0.397 176.213 176.600 0.017 0.000 0.997 127 E CA -0.356 56.049 56.400 0.008 0.000 0.961 127 E CB 0.228 29.933 29.700 0.009 0.000 1.030 127 E HN 0.474 nan 8.360 nan 0.000 0.483 128 L N 2.429 123.664 121.223 0.020 0.000 2.559 128 L HA -0.020 4.320 4.340 0.000 0.000 0.282 128 L C 0.442 177.323 176.870 0.019 0.000 1.232 128 L CA 0.476 55.331 54.840 0.025 0.000 0.885 128 L CB 0.072 42.144 42.059 0.021 0.000 1.131 128 L HN -0.076 nan 8.230 nan 0.000 0.498 129 K N 3.978 124.391 120.400 0.023 0.000 2.295 129 K HA 0.193 4.513 4.320 0.000 0.000 0.270 129 K C -2.202 174.405 176.600 0.012 0.000 1.011 129 K CA -1.524 54.773 56.287 0.017 0.000 0.953 129 K CB 0.077 32.589 32.500 0.020 0.000 0.956 129 K HN 0.290 nan 8.250 nan 0.000 0.477 130 P HA -0.104 nan 4.420 nan 0.000 0.261 130 P C 0.566 177.869 177.300 0.004 0.000 1.173 130 P CA 1.075 64.178 63.100 0.005 0.000 0.760 130 P CB 0.469 32.171 31.700 0.003 0.000 0.783 131 G N 1.599 110.399 108.800 0.001 0.000 2.205 131 G HA2 -0.255 3.705 3.960 0.000 0.000 0.261 131 G HA3 -0.255 3.705 3.960 0.000 0.000 0.261 131 G C 0.209 175.107 174.900 -0.004 0.000 0.980 131 G CA -0.180 44.918 45.100 -0.003 0.000 0.632 131 G HN 0.555 nan 8.290 nan 0.000 0.533 132 E N -0.313 119.890 120.200 0.005 0.000 2.392 132 E HA 0.503 4.853 4.350 0.000 0.000 0.256 132 E C 0.332 176.925 176.600 -0.010 0.000 1.145 132 E CA -0.382 56.023 56.400 0.009 0.000 0.929 132 E CB 0.716 30.434 29.700 0.030 0.000 0.998 132 E HN 0.307 nan 8.360 nan 0.000 0.442 133 L N 2.322 123.527 121.223 -0.030 0.000 2.257 133 L HA 0.313 4.653 4.340 0.000 0.000 0.290 133 L C 0.628 177.481 176.870 -0.029 0.000 1.044 133 L CA -0.397 54.401 54.840 -0.071 0.000 0.810 133 L CB 0.786 42.726 42.059 -0.198 0.000 1.193 133 L HN 0.322 nan 8.230 nan 0.000 0.425 134 R N 3.705 124.197 120.500 -0.013 0.000 2.585 134 R HA 0.106 4.446 4.340 0.000 0.000 0.275 134 R C 0.744 177.069 176.300 0.042 0.000 1.018 134 R CA 0.178 56.289 56.100 0.019 0.000 1.072 134 R CB 0.249 30.560 30.300 0.018 0.000 0.953 134 R HN 0.733 nan 8.270 nan 0.000 0.419 135 L N 2.488 123.767 121.223 0.094 0.000 5.051 135 L HA -0.342 3.998 4.340 0.000 0.000 0.432 135 L C 0.604 177.558 176.870 0.140 0.000 1.055 135 L CA 0.598 55.535 54.840 0.160 0.000 1.095 135 L CB -1.444 40.732 42.059 0.194 0.000 1.957 135 L HN 0.729 nan 8.230 nan 0.000 0.727 136 L N -1.340 119.940 121.223 0.096 0.000 2.642 136 L HA 0.247 4.587 4.340 0.000 0.000 0.233 136 L C 1.256 178.289 176.870 0.271 0.000 1.077 136 L CA -0.031 54.886 54.840 0.130 0.000 0.879 136 L CB 0.242 42.249 42.059 -0.087 0.000 1.151 136 L HN 0.130 nan 8.230 nan 0.000 0.495 137 E N 1.612 121.945 120.200 0.221 0.000 2.349 137 E HA 0.334 4.684 4.350 0.000 0.000 0.265 137 E C -0.355 176.390 176.600 0.242 0.000 1.064 137 E CA -0.059 56.498 56.400 0.262 0.000 0.886 137 E CB 2.198 32.005 29.700 0.177 0.000 1.036 137 E HN -0.054 nan 8.360 nan 0.000 0.413 138 V N -1.397 118.657 119.914 0.233 0.000 3.046 138 V HA 0.272 4.392 4.120 0.000 0.000 0.316 138 V C 0.677 176.903 176.094 0.221 0.000 1.104 138 V CA -0.795 61.661 62.300 0.261 0.000 1.006 138 V CB 1.727 33.732 31.823 0.303 0.000 1.058 138 V HN 0.568 nan 8.190 nan 0.000 0.440 139 D N 0.747 121.300 120.400 0.255 0.000 2.149 139 D HA -0.049 4.591 4.640 0.000 0.000 0.201 139 D C 0.262 176.669 176.300 0.178 0.000 0.972 139 D CA 0.982 55.100 54.000 0.198 0.000 0.835 139 D CB -0.399 40.525 40.800 0.207 0.000 0.966 139 D HN 0.548 nan 8.370 nan 0.000 0.476 140 N N 0.718 119.569 118.700 0.252 0.000 2.531 140 N HA 0.274 5.014 4.740 0.000 0.000 0.268 140 N C -0.616 175.040 175.510 0.243 0.000 1.023 140 N CA -0.473 52.687 53.050 0.182 0.000 0.896 140 N CB 1.865 40.472 38.487 0.201 0.000 1.233 140 N HN 0.078 nan 8.380 nan 0.000 0.512 141 R N -0.019 120.527 120.500 0.076 0.000 2.637 141 R HA 0.395 4.735 4.340 0.000 0.000 0.269 141 R C 0.097 176.418 176.300 0.034 0.000 1.089 141 R CA -0.607 55.512 56.100 0.033 0.000 1.177 141 R CB 0.812 31.062 30.300 -0.083 0.000 1.091 141 R HN 0.149 nan 8.270 nan 0.000 0.540 142 V N 3.035 122.912 119.914 -0.061 0.000 2.352 142 V HA 0.060 4.180 4.120 0.000 0.000 0.253 142 V C 0.064 176.115 176.094 -0.071 0.000 1.083 142 V CA -0.307 61.953 62.300 -0.067 0.000 0.993 142 V CB 0.578 32.231 31.823 -0.282 0.000 1.111 142 V HN 0.416 nan 8.190 nan 0.000 0.490 143 V N 7.540 127.326 119.914 -0.212 0.000 2.508 143 V HA 0.356 4.476 4.120 0.000 0.000 0.281 143 V C 0.120 176.212 176.094 -0.003 0.000 1.041 143 V CA 0.102 62.155 62.300 -0.411 0.000 1.016 143 V CB 0.832 31.794 31.823 -1.435 0.000 0.984 143 V HN 0.623 nan 8.190 nan 0.000 0.478 144 L N 6.856 128.064 121.223 -0.026 0.000 2.434 144 L HA 0.530 4.870 4.340 0.000 0.000 0.260 144 L C -2.667 174.054 176.870 -0.248 0.000 0.983 144 L CA -1.882 52.849 54.840 -0.183 0.000 0.820 144 L CB 3.306 45.302 42.059 -0.106 0.000 1.361 144 L HN 0.378 nan 8.230 nan 0.000 0.410 145 P HA 0.143 nan 4.420 nan 0.000 0.281 145 P C -0.752 176.481 177.300 -0.112 0.000 1.252 145 P CA -0.443 62.526 63.100 -0.219 0.000 0.778 145 P CB 0.977 32.514 31.700 -0.272 0.000 0.895 146 M N 0.769 120.349 119.600 -0.033 0.000 2.202 146 M HA 0.245 4.725 4.480 0.000 0.000 0.316 146 M C 0.211 176.496 176.300 -0.023 0.000 1.138 146 M CA 0.279 55.564 55.300 -0.026 0.000 1.151 146 M CB 0.009 32.612 32.600 0.005 0.000 1.422 146 M HN 0.385 nan 8.290 nan 0.000 0.471 147 E N -0.410 119.772 120.200 -0.030 0.000 2.586 147 E HA -0.176 4.174 4.350 0.000 0.000 0.259 147 E C -1.122 175.465 176.600 -0.021 0.000 1.107 147 E CA 0.776 57.163 56.400 -0.021 0.000 0.754 147 E CB -1.325 28.373 29.700 -0.003 0.000 1.335 147 E HN 0.681 nan 8.360 nan 0.000 0.411 148 M N -0.391 119.186 119.600 -0.038 0.000 2.550 148 M HA 0.268 4.748 4.480 0.000 0.000 0.292 148 M C -0.101 176.172 176.300 -0.045 0.000 1.221 148 M CA -0.667 54.612 55.300 -0.035 0.000 0.873 148 M CB 2.302 34.876 32.600 -0.044 0.000 1.727 148 M HN -0.208 nan 8.290 nan 0.000 0.459 149 T N 3.280 117.815 114.554 -0.033 0.000 2.761 149 T HA 0.558 4.908 4.350 0.000 0.000 0.296 149 T C -0.260 174.413 174.700 -0.045 0.000 0.934 149 T CA 0.004 62.082 62.100 -0.037 0.000 1.091 149 T CB -0.102 68.751 68.868 -0.025 0.000 0.896 149 T HN 0.348 nan 8.240 nan 0.000 0.515 150 I N 3.027 123.561 120.570 -0.059 0.000 2.465 150 I HA 0.438 4.608 4.170 0.000 0.000 0.291 150 I C 0.364 176.435 176.117 -0.076 0.000 1.014 150 I CA -0.958 60.298 61.300 -0.074 0.000 1.093 150 I CB 1.919 39.862 38.000 -0.095 0.000 1.267 150 I HN 0.355 nan 8.210 nan 0.000 0.431 151 R N 6.995 127.445 120.500 -0.083 0.000 2.221 151 R HA 0.479 4.819 4.340 0.000 0.000 0.327 151 R C -1.121 175.090 176.300 -0.148 0.000 1.033 151 R CA -0.561 55.480 56.100 -0.097 0.000 0.887 151 R CB 0.771 31.022 30.300 -0.082 0.000 1.057 151 R HN 0.505 nan 8.270 nan 0.000 0.455 152 M N 6.067 125.562 119.600 -0.175 0.000 2.238 152 M HA 0.342 4.822 4.480 0.000 0.000 0.350 152 M C -0.722 175.422 176.300 -0.260 0.000 1.138 152 M CA -0.669 54.459 55.300 -0.286 0.000 1.040 152 M CB 1.440 33.804 32.600 -0.393 0.000 1.639 152 M HN 0.544 nan 8.290 nan 0.000 0.451 153 L N 3.610 124.664 121.223 -0.282 0.000 2.333 153 L HA 0.669 5.009 4.340 0.000 0.000 0.280 153 L C -0.733 175.971 176.870 -0.276 0.000 1.004 153 L CA -0.843 53.864 54.840 -0.222 0.000 0.820 153 L CB 1.930 43.886 42.059 -0.171 0.000 1.247 153 L HN 0.344 nan 8.230 nan 0.000 0.416 154 V N 2.157 121.939 119.914 -0.219 0.000 2.540 154 V HA 0.690 4.810 4.120 0.000 0.000 0.302 154 V C -0.154 175.876 176.094 -0.107 0.000 1.035 154 V CA -0.257 61.919 62.300 -0.208 0.000 0.873 154 V CB 1.768 33.503 31.823 -0.146 0.000 0.992 154 V HN 0.853 nan 8.190 nan 0.000 0.428 155 S N 2.628 118.270 115.700 -0.098 0.000 2.880 155 S HA 0.843 5.313 4.470 0.000 0.000 0.308 155 S C -0.991 173.548 174.600 -0.102 0.000 1.195 155 S CA 0.029 58.179 58.200 -0.082 0.000 0.866 155 S CB 2.081 65.220 63.200 -0.103 0.000 1.254 155 S HN 1.075 nan 8.310 nan 0.000 0.571 156 S N -0.411 115.207 115.700 -0.136 0.000 2.546 156 S HA 0.519 4.989 4.470 0.000 0.000 0.274 156 S C -0.801 173.651 174.600 -0.246 0.000 1.121 156 S CA -0.427 57.643 58.200 -0.216 0.000 0.887 156 S CB 1.743 64.896 63.200 -0.078 0.000 1.094 156 S HN 0.697 nan 8.310 nan 0.000 0.474 157 E N 1.175 121.146 120.200 -0.382 0.000 2.476 157 E HA 0.153 4.503 4.350 0.000 0.000 0.196 157 E C -0.370 176.133 176.600 -0.161 0.000 1.029 157 E CA 0.293 56.548 56.400 -0.242 0.000 0.896 157 E CB 0.377 29.956 29.700 -0.202 0.000 1.012 157 E HN 0.767 nan 8.360 nan 0.000 0.475 158 D N -1.469 118.834 120.400 -0.161 0.000 2.494 158 D HA -0.010 4.630 4.640 0.000 0.000 0.102 158 D C 0.591 176.812 176.300 -0.132 0.000 1.379 158 D CA -0.110 53.815 54.000 -0.126 0.000 1.455 158 D CB -0.071 40.647 40.800 -0.136 0.000 2.220 158 D HN -0.067 nan 8.370 nan 0.000 0.198 159 V N -0.436 119.369 119.914 -0.182 0.000 3.513 159 V HA 0.552 4.672 4.120 0.000 0.000 0.297 159 V C 0.499 176.408 176.094 -0.307 0.000 1.058 159 V CA -1.188 60.965 62.300 -0.244 0.000 1.003 159 V CB 0.189 31.847 31.823 -0.275 0.000 1.236 159 V HN 0.360 nan 8.190 nan 0.000 0.436 160 L N 1.744 122.793 121.223 -0.288 0.000 2.439 160 L HA 0.441 4.781 4.340 0.000 0.000 0.269 160 L C 0.439 177.038 176.870 -0.452 0.000 1.179 160 L CA 0.093 54.793 54.840 -0.234 0.000 0.828 160 L CB -0.143 41.828 42.059 -0.145 0.000 1.106 160 L HN 0.768 nan 8.230 nan 0.000 0.467 161 H N 0.458 119.507 119.070 -0.035 0.000 3.048 161 H HA 0.511 5.067 4.556 0.000 0.000 0.296 161 H C -1.091 174.363 175.328 0.210 0.000 1.508 161 H CA -0.745 55.325 56.048 0.037 0.000 1.250 161 H CB 2.185 31.831 29.762 -0.192 0.000 1.896 161 H HN 0.469 nan 8.280 nan 0.000 0.604 162 S N -0.006 116.022 115.700 0.546 0.000 2.603 162 S HA 0.207 4.677 4.470 0.000 0.000 0.274 162 S C -2.042 172.883 174.600 0.543 0.000 1.168 162 S CA -0.655 57.821 58.200 0.460 0.000 0.963 162 S CB 0.728 64.088 63.200 0.267 0.000 1.078 162 S HN 0.492 nan 8.310 nan 0.000 0.477 163 W N 5.451 126.837 121.300 0.143 0.000 2.308 163 W HA 0.692 5.352 4.660 0.000 0.000 0.311 163 W C -0.316 176.119 176.519 -0.141 0.000 1.088 163 W CA -0.067 57.121 57.345 -0.262 0.000 1.309 163 W CB 0.811 29.990 29.460 -0.468 0.000 1.229 163 W HN 0.838 nan 8.180 nan 0.000 0.427 164 A N 4.627 127.203 122.820 -0.407 0.000 2.371 164 A HA 0.802 5.122 4.320 0.000 0.000 0.311 164 A C -1.838 175.460 177.584 -0.478 0.000 1.068 164 A CA -0.710 51.158 52.037 -0.282 0.000 0.744 164 A CB 1.757 20.701 19.000 -0.095 0.000 1.239 164 A HN 0.362 nan 8.150 nan 0.000 0.435 165 V N 4.601 124.308 119.914 -0.345 0.000 2.439 165 V HA 0.261 4.381 4.120 0.000 0.000 0.277 165 V C -1.981 174.041 176.094 -0.121 0.000 1.008 165 V CA -0.915 61.221 62.300 -0.273 0.000 0.846 165 V CB 1.563 33.183 31.823 -0.339 0.000 1.031 165 V HN 0.775 nan 8.190 nan 0.000 0.441 166 P HA -0.154 nan 4.420 nan 0.000 0.216 166 P C 1.733 179.032 177.300 -0.002 0.000 1.153 166 P CA 1.795 64.894 63.100 -0.002 0.000 0.858 166 P CB 0.200 31.924 31.700 0.039 0.000 0.789 167 S N -1.239 114.470 115.700 0.015 0.000 2.474 167 S HA -0.028 4.442 4.470 0.000 0.000 0.235 167 S C 1.642 176.181 174.600 -0.101 0.000 0.997 167 S CA 0.791 58.990 58.200 -0.000 0.000 0.949 167 S CB -1.259 61.993 63.200 0.087 0.000 0.766 167 S HN 0.117 nan 8.310 nan 0.000 0.517 168 L N 0.927 122.077 121.223 -0.122 0.000 2.607 168 L HA 0.346 4.686 4.340 0.000 0.000 0.228 168 L C 1.566 178.373 176.870 -0.106 0.000 1.123 168 L CA 0.244 54.998 54.840 -0.144 0.000 0.890 168 L CB -0.419 41.551 42.059 -0.148 0.000 1.103 168 L HN 0.541 nan 8.230 nan 0.000 0.468 169 G N 1.145 109.887 108.800 -0.096 0.000 2.176 169 G HA2 -0.267 3.693 3.960 0.000 0.000 0.252 169 G HA3 -0.267 3.693 3.960 0.000 0.000 0.252 169 G C -0.081 174.785 174.900 -0.057 0.000 1.024 169 G CA -0.035 45.008 45.100 -0.094 0.000 0.755 169 G HN 0.243 nan 8.290 nan 0.000 0.507 170 L N -0.613 120.585 121.223 -0.042 0.000 2.329 170 L HA 0.823 5.163 4.340 0.000 0.000 0.279 170 L C 0.223 177.096 176.870 0.005 0.000 1.014 170 L CA -0.893 53.947 54.840 -0.000 0.000 0.814 170 L CB 2.258 44.342 42.059 0.041 0.000 1.257 170 L HN 0.180 nan 8.230 nan 0.000 0.424 171 K N 1.607 122.033 120.400 0.044 0.000 2.575 171 K HA 0.496 4.816 4.320 0.000 0.000 0.255 171 K C -1.693 174.964 176.600 0.094 0.000 0.953 171 K CA -0.327 56.000 56.287 0.067 0.000 0.840 171 K CB 2.093 34.622 32.500 0.048 0.000 1.303 171 K HN 0.552 nan 8.250 nan 0.000 0.438 172 T N 3.065 117.708 114.554 0.149 0.000 3.031 172 T HA 0.204 4.554 4.350 0.000 0.000 0.305 172 T C -1.332 173.463 174.700 0.159 0.000 0.985 172 T CA -0.737 61.437 62.100 0.124 0.000 1.008 172 T CB 1.127 70.061 68.868 0.109 0.000 1.005 172 T HN 0.505 nan 8.240 nan 0.000 0.444 173 D N 2.374 122.844 120.400 0.117 0.000 2.378 173 D HA 0.459 5.099 4.640 0.000 0.000 0.238 173 D C 0.049 176.430 176.300 0.135 0.000 1.180 173 D CA -0.018 54.064 54.000 0.136 0.000 0.895 173 D CB 0.675 41.522 40.800 0.079 0.000 1.192 173 D HN 0.650 nan 8.370 nan 0.000 0.438 174 A N 1.955 124.880 122.820 0.175 0.000 2.285 174 A HA 0.600 4.920 4.320 0.000 0.000 0.310 174 A C -0.464 177.158 177.584 0.063 0.000 1.266 174 A CA -0.583 51.543 52.037 0.149 0.000 0.832 174 A CB 0.122 19.303 19.000 0.302 0.000 1.163 174 A HN 0.466 nan 8.150 nan 0.000 0.499 175 I N 4.255 124.830 120.570 0.008 0.000 2.498 175 I HA 0.395 4.565 4.170 0.000 0.000 0.290 175 I C -2.370 173.720 176.117 -0.044 0.000 1.032 175 I CA -2.429 58.857 61.300 -0.022 0.000 1.073 175 I CB 3.041 41.029 38.000 -0.020 0.000 1.251 175 I HN 0.417 nan 8.210 nan 0.000 0.426 176 P HA 0.137 nan 4.420 nan 0.000 0.275 176 P C 0.713 177.979 177.300 -0.056 0.000 1.227 176 P CA 0.416 63.474 63.100 -0.070 0.000 0.781 176 P CB 1.146 32.800 31.700 -0.076 0.000 0.906 177 G N 1.623 110.390 108.800 -0.056 0.000 2.179 177 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 177 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 177 G C 0.235 175.109 174.900 -0.043 0.000 0.977 177 G CA 0.151 45.224 45.100 -0.046 0.000 0.641 177 G HN 0.826 nan 8.290 nan 0.000 0.533 178 R N -0.669 119.803 120.500 -0.046 0.000 2.673 178 R HA 0.684 5.024 4.340 0.000 0.000 0.281 178 R C -1.691 174.579 176.300 -0.050 0.000 0.991 178 R CA -1.049 55.026 56.100 -0.042 0.000 0.896 178 R CB 1.196 31.475 30.300 -0.035 0.000 1.201 178 R HN 0.317 nan 8.270 nan 0.000 0.457 179 L N 4.196 125.388 121.223 -0.051 0.000 2.337 179 L HA 0.458 4.798 4.340 0.000 0.000 0.269 179 L C -1.378 175.456 176.870 -0.061 0.000 1.018 179 L CA -0.444 54.359 54.840 -0.063 0.000 0.876 179 L CB 1.002 43.023 42.059 -0.065 0.000 1.236 179 L HN 0.559 nan 8.230 nan 0.000 0.436 180 N N 3.185 121.848 118.700 -0.061 0.000 2.498 180 N HA 0.355 5.095 4.740 0.000 0.000 0.287 180 N C -0.951 174.514 175.510 -0.075 0.000 1.097 180 N CA -0.263 52.755 53.050 -0.053 0.000 0.973 180 N CB 1.657 40.126 38.487 -0.030 0.000 1.153 180 N HN 0.608 nan 8.380 nan 0.000 0.472 181 Q N 0.520 120.280 119.800 -0.066 0.000 2.342 181 Q HA 0.562 4.902 4.340 0.000 0.000 0.267 181 Q C -1.168 174.793 176.000 -0.065 0.000 1.038 181 Q CA -0.526 55.229 55.803 -0.079 0.000 0.832 181 Q CB 1.528 30.225 28.738 -0.068 0.000 1.323 181 Q HN 0.556 nan 8.270 nan 0.000 0.448 182 T N 0.939 115.448 114.554 -0.075 0.000 2.864 182 T HA 0.626 4.976 4.350 0.000 0.000 0.299 182 T C -1.292 173.376 174.700 -0.054 0.000 1.166 182 T CA -0.242 61.830 62.100 -0.046 0.000 1.007 182 T CB 1.812 70.677 68.868 -0.006 0.000 1.219 182 T HN 0.749 nan 8.240 nan 0.000 0.506 183 T N 1.175 115.705 114.554 -0.039 0.000 2.863 183 T HA 0.740 5.090 4.350 0.000 0.000 0.285 183 T C -0.998 173.685 174.700 -0.029 0.000 1.009 183 T CA -0.794 61.280 62.100 -0.044 0.000 0.989 183 T CB 1.264 70.106 68.868 -0.044 0.000 1.004 183 T HN 0.594 nan 8.240 nan 0.000 0.455 184 L N 3.710 124.913 121.223 -0.033 0.000 2.341 184 L HA 0.787 5.127 4.340 0.000 0.000 0.278 184 L C -1.045 175.794 176.870 -0.052 0.000 1.005 184 L CA -0.912 53.913 54.840 -0.025 0.000 0.818 184 L CB 1.791 43.854 42.059 0.008 0.000 1.259 184 L HN 0.734 nan 8.230 nan 0.000 0.418 185 M N 4.621 124.181 119.600 -0.067 0.000 2.149 185 M HA 0.268 4.748 4.480 0.000 0.000 0.273 185 M C -1.363 174.875 176.300 -0.104 0.000 0.972 185 M CA -0.069 55.187 55.300 -0.074 0.000 0.984 185 M CB 1.673 34.238 32.600 -0.059 0.000 1.699 185 M HN 0.590 nan 8.290 nan 0.000 0.462 186 S N 1.897 117.527 115.700 -0.117 0.000 2.429 186 S HA 0.404 4.874 4.470 0.000 0.000 0.302 186 S C 0.860 175.394 174.600 -0.110 0.000 1.115 186 S CA -0.281 57.819 58.200 -0.167 0.000 1.095 186 S CB 0.895 63.971 63.200 -0.207 0.000 0.987 186 S HN 0.727 nan 8.310 nan 0.000 0.474 187 S N 4.349 119.983 115.700 -0.110 0.000 2.515 187 S HA 0.149 4.619 4.470 0.000 0.000 0.231 187 S C 0.593 175.174 174.600 -0.031 0.000 0.987 187 S CA 0.614 58.778 58.200 -0.060 0.000 0.936 187 S CB -0.006 63.161 63.200 -0.056 0.000 0.766 187 S HN 0.664 nan 8.310 nan 0.000 0.528 188 R N 0.653 121.133 120.500 -0.033 0.000 2.771 188 R HA 0.411 4.751 4.340 0.000 0.000 0.274 188 R C -3.057 173.306 176.300 0.104 0.000 0.987 188 R CA -2.175 53.950 56.100 0.042 0.000 0.908 188 R CB 1.245 31.598 30.300 0.088 0.000 1.213 188 R HN 0.015 nan 8.270 nan 0.000 0.468 189 P HA 0.347 nan 4.420 nan 0.000 0.275 189 P C -0.084 177.319 177.300 0.171 0.000 1.266 189 P CA 0.064 63.225 63.100 0.101 0.000 0.793 189 P CB 1.042 32.750 31.700 0.014 0.000 1.074 190 G N -0.993 107.838 108.800 0.051 0.000 2.346 190 G HA2 0.173 4.133 3.960 0.000 0.000 0.294 190 G HA3 0.173 4.133 3.960 0.000 0.000 0.294 190 G C -1.964 172.683 174.900 -0.421 0.000 1.294 190 G CA -0.867 44.113 45.100 -0.200 0.000 0.962 190 G HN 0.469 nan 8.290 nan 0.000 0.508 191 L N 0.220 121.037 121.223 -0.676 0.000 2.296 191 L HA 0.650 4.990 4.340 0.000 0.000 0.286 191 L C -0.989 175.250 176.870 -1.052 0.000 1.023 191 L CA -0.774 53.674 54.840 -0.653 0.000 0.812 191 L CB 1.516 43.348 42.059 -0.378 0.000 1.223 191 L HN 0.556 nan 8.230 nan 0.000 0.421 192 Y N 1.886 122.009 120.300 -0.294 0.000 2.350 192 Y HA 0.493 5.043 4.550 0.000 0.000 0.338 192 Y C -0.624 175.079 175.900 -0.328 0.000 0.961 192 Y CA -0.654 57.338 58.100 -0.181 0.000 1.100 192 Y CB 1.652 40.040 38.460 -0.121 0.000 1.179 192 Y HN 0.320 nan 8.280 nan 0.000 0.454 193 Y N 0.961 121.270 120.300 0.016 0.000 2.487 193 Y HA 0.811 5.361 4.550 0.000 0.000 0.337 193 Y C 0.611 176.455 175.900 -0.094 0.000 1.076 193 Y CA -0.821 57.250 58.100 -0.048 0.000 1.115 193 Y CB 2.363 40.803 38.460 -0.033 0.000 1.235 193 Y HN 0.715 nan 8.280 nan 0.000 0.468 194 G N 0.861 109.652 108.800 -0.016 0.000 2.682 194 G HA2 0.661 4.621 3.960 0.000 0.000 0.290 194 G HA3 0.661 4.621 3.960 0.000 0.000 0.290 194 G C -1.961 172.894 174.900 -0.074 0.000 1.425 194 G CA -0.918 44.107 45.100 -0.125 0.000 0.807 194 G HN 0.471 nan 8.290 nan 0.000 0.482 195 Q N -1.153 118.608 119.800 -0.065 0.000 2.456 195 Q HA 0.430 4.770 4.340 0.000 0.000 0.283 195 Q C -0.792 175.264 176.000 0.093 0.000 1.084 195 Q CA -0.774 55.043 55.803 0.025 0.000 0.801 195 Q CB 2.958 31.695 28.738 -0.002 0.000 1.434 195 Q HN 0.722 nan 8.270 nan 0.000 0.419 196 C N 0.888 120.343 119.300 0.258 0.000 2.634 196 C HA 0.158 4.618 4.460 0.000 0.000 0.418 196 C C 0.770 175.944 174.990 0.307 0.000 1.373 196 C CA 0.411 59.694 59.018 0.440 0.000 1.756 196 C CB -0.625 27.437 27.740 0.537 0.000 2.589 196 C HN 0.795 nan 8.230 nan 0.000 0.602 197 S N 2.804 118.724 115.700 0.367 0.000 2.754 197 S HA 0.237 4.707 4.470 0.000 0.000 0.247 197 S C -0.483 174.283 174.600 0.277 0.000 1.031 197 S CA -0.110 58.260 58.200 0.284 0.000 1.014 197 S CB -0.133 63.164 63.200 0.161 0.000 0.918 197 S HN 0.882 nan 8.310 nan 0.000 0.519 198 E N 1.407 121.790 120.200 0.305 0.000 2.290 198 E HA 0.374 4.724 4.350 0.000 0.000 0.274 198 E C -0.725 175.696 176.600 -0.300 0.000 0.889 198 E CA -0.583 55.844 56.400 0.044 0.000 0.760 198 E CB 0.969 30.687 29.700 0.031 0.000 1.206 198 E HN 0.237 nan 8.360 nan 0.000 0.419 199 I N 5.046 125.244 120.570 -0.620 0.000 2.828 199 I HA -0.048 4.122 4.170 0.000 0.000 0.292 199 I C 0.130 175.960 176.117 -0.477 0.000 1.206 199 I CA 0.434 61.146 61.300 -0.979 0.000 1.420 199 I CB 0.045 37.743 38.000 -0.504 0.000 1.368 199 I HN 0.837 nan 8.210 nan 0.000 0.556 200 C N 4.844 123.965 119.300 -0.299 0.000 3.226 200 C HA 0.807 5.267 4.460 0.000 0.000 0.258 200 C C 0.538 175.691 174.990 0.272 0.000 1.688 200 C CA -0.036 58.918 59.018 -0.106 0.000 1.774 200 C CB -1.231 26.372 27.740 -0.229 0.000 3.167 200 C HN 1.210 nan 8.230 nan 0.000 0.509 201 G N 1.054 109.992 108.800 0.230 0.000 2.362 201 G HA2 0.067 4.027 3.960 0.000 0.000 0.517 201 G HA3 0.067 4.027 3.960 0.000 0.000 0.517 201 G C 0.494 175.455 174.900 0.101 0.000 1.256 201 G CA -0.043 45.252 45.100 0.324 0.000 1.027 201 G HN 0.294 nan 8.290 nan 0.000 0.491 202 S N -0.136 115.511 115.700 -0.088 0.000 2.400 202 S HA -0.164 4.306 4.470 0.000 0.000 0.234 202 S C 1.536 175.887 174.600 -0.414 0.000 1.049 202 S CA 1.979 59.997 58.200 -0.303 0.000 1.039 202 S CB -0.262 62.614 63.200 -0.539 0.000 0.856 202 S HN 0.537 nan 8.310 nan 0.000 0.465 203 N N -0.834 117.317 118.700 -0.914 0.000 2.282 203 N HA 0.088 4.828 4.740 0.000 0.000 0.240 203 N C 0.760 176.130 175.510 -0.234 0.000 1.182 203 N CA -0.030 52.666 53.050 -0.590 0.000 0.874 203 N CB 0.363 38.302 38.487 -0.913 0.000 1.126 203 N HN 0.322 nan 8.380 nan 0.000 0.516 204 H N 1.397 120.345 119.070 -0.204 0.000 2.321 204 H HA -0.068 4.488 4.556 0.000 0.000 0.295 204 H C 1.623 176.856 175.328 -0.158 0.000 1.102 204 H CA 1.996 58.037 56.048 -0.012 0.000 1.266 204 H CB -0.086 29.667 29.762 -0.014 0.000 1.363 204 H HN -0.015 nan 8.280 nan 0.000 0.492 205 S N -0.809 114.497 115.700 -0.656 0.000 2.465 205 S HA -0.083 4.387 4.470 0.000 0.000 0.241 205 S C 0.402 174.516 174.600 -0.810 0.000 1.000 205 S CA 1.061 58.657 58.200 -1.008 0.000 0.964 205 S CB -0.176 62.083 63.200 -1.569 0.000 0.763 205 S HN 0.472 nan 8.310 nan 0.000 0.512 206 F N 1.147 121.111 119.950 0.023 0.000 2.818 206 F HA 0.412 4.939 4.527 0.000 0.000 0.369 206 F C 0.083 175.996 175.800 0.187 0.000 1.327 206 F CA -0.624 57.426 58.000 0.083 0.000 1.211 206 F CB 0.189 39.212 39.000 0.038 0.000 1.036 206 F HN 0.060 nan 8.300 nan 0.000 0.510 207 M N 0.569 120.361 119.600 0.320 0.000 2.151 207 M HA 0.468 4.948 4.480 0.000 0.000 0.229 207 M C -3.383 173.214 176.300 0.495 0.000 1.029 207 M CA -1.536 53.996 55.300 0.387 0.000 0.765 207 M CB 1.020 33.779 32.600 0.266 0.000 1.969 207 M HN -0.255 nan 8.290 nan 0.000 0.352 208 P HA 0.571 nan 4.420 nan 0.000 0.279 208 P C -0.810 176.647 177.300 0.262 0.000 1.276 208 P CA -0.239 63.037 63.100 0.292 0.000 0.801 208 P CB 1.530 33.378 31.700 0.246 0.000 1.127 209 I N -0.213 120.374 120.570 0.028 0.000 2.436 209 I HA 0.289 4.459 4.170 0.000 0.000 0.289 209 I C -0.633 175.398 176.117 -0.142 0.000 1.010 209 I CA -0.745 60.449 61.300 -0.176 0.000 1.098 209 I CB 2.034 39.617 38.000 -0.695 0.000 1.266 209 I HN -0.047 nan 8.210 nan 0.000 0.434 210 V N 7.153 126.991 119.914 -0.127 0.000 2.483 210 V HA 0.456 4.576 4.120 0.000 0.000 0.297 210 V C -0.194 175.752 176.094 -0.248 0.000 1.027 210 V CA -0.595 61.523 62.300 -0.303 0.000 0.855 210 V CB 1.687 33.343 31.823 -0.278 0.000 0.995 210 V HN 0.457 nan 8.190 nan 0.000 0.424 211 L N 3.767 124.829 121.223 -0.268 0.000 2.309 211 L HA 0.629 4.969 4.340 0.000 0.000 0.282 211 L C 0.100 176.879 176.870 -0.152 0.000 1.036 211 L CA -0.371 54.391 54.840 -0.131 0.000 0.806 211 L CB 1.822 43.870 42.059 -0.019 0.000 1.220 211 L HN 0.691 nan 8.230 nan 0.000 0.429 212 E N 3.640 123.764 120.200 -0.127 0.000 2.141 212 E HA 0.330 4.680 4.350 0.000 0.000 0.259 212 E C -1.402 175.151 176.600 -0.078 0.000 0.883 212 E CA -0.626 55.690 56.400 -0.139 0.000 0.744 212 E CB 1.007 30.593 29.700 -0.190 0.000 1.150 212 E HN 0.376 nan 8.360 nan 0.000 0.420 213 L N 5.918 127.136 121.223 -0.008 0.000 2.272 213 L HA 0.483 4.823 4.340 0.000 0.000 0.289 213 L C -0.131 176.742 176.870 0.004 0.000 1.032 213 L CA -0.612 54.248 54.840 0.032 0.000 0.810 213 L CB 0.914 43.054 42.059 0.135 0.000 1.205 213 L HN 0.506 nan 8.230 nan 0.000 0.422 214 V N 2.693 122.611 119.914 0.006 0.000 3.159 214 V HA 0.708 4.828 4.120 0.000 0.000 0.308 214 V C -2.736 173.405 176.094 0.078 0.000 1.190 214 V CA -2.474 59.830 62.300 0.007 0.000 1.037 214 V CB 2.126 33.951 31.823 0.004 0.000 1.060 214 V HN 0.483 nan 8.190 nan 0.000 0.437 215 P HA 0.151 nan 4.420 nan 0.000 0.268 215 P C 0.698 178.165 177.300 0.277 0.000 1.208 215 P CA -0.119 63.091 63.100 0.183 0.000 0.777 215 P CB 0.554 32.398 31.700 0.239 0.000 0.875 216 L N 3.258 124.614 121.223 0.220 0.000 2.012 216 L HA -0.203 4.137 4.340 0.000 0.000 0.210 216 L C 2.003 179.047 176.870 0.291 0.000 1.073 216 L CA 2.080 57.075 54.840 0.259 0.000 0.748 216 L CB -1.034 41.129 42.059 0.173 0.000 0.891 216 L HN 0.232 nan 8.230 nan 0.000 0.431 217 K N -0.747 119.775 120.400 0.204 0.000 2.063 217 K HA -0.230 4.090 4.320 0.000 0.000 0.208 217 K C 2.218 178.854 176.600 0.060 0.000 1.048 217 K CA 2.136 58.479 56.287 0.093 0.000 0.928 217 K CB -0.631 31.875 32.500 0.010 0.000 0.713 217 K HN 0.513 nan 8.250 nan 0.000 0.442 218 Y N -0.603 119.772 120.300 0.125 0.000 2.293 218 Y HA -0.192 4.358 4.550 0.000 0.000 0.291 218 Y C 2.151 178.167 175.900 0.194 0.000 1.137 218 Y CA 1.265 59.442 58.100 0.129 0.000 1.202 218 Y CB -0.371 38.151 38.460 0.103 0.000 0.990 218 Y HN 0.086 nan 8.280 nan 0.000 0.537 219 F N 1.230 121.337 119.950 0.263 0.000 2.146 219 F HA -0.139 4.388 4.527 0.000 0.000 0.298 219 F C 1.922 177.899 175.800 0.295 0.000 1.096 219 F CA 1.551 59.710 58.000 0.265 0.000 1.275 219 F CB -0.406 38.717 39.000 0.204 0.000 1.008 219 F HN -0.001 nan 8.300 nan 0.000 0.480 220 E N 0.499 120.741 120.200 0.069 0.000 2.058 220 E HA -0.246 4.104 4.350 0.000 0.000 0.194 220 E C 2.185 178.724 176.600 -0.101 0.000 0.997 220 E CA 1.655 58.008 56.400 -0.078 0.000 0.801 220 E CB -0.221 29.483 29.700 0.007 0.000 0.746 220 E HN 0.417 nan 8.360 nan 0.000 0.450 221 K N 0.046 120.425 120.400 -0.035 0.000 2.020 221 K HA -0.227 4.093 4.320 0.000 0.000 0.212 221 K C 1.902 178.483 176.600 -0.031 0.000 1.050 221 K CA 1.681 57.941 56.287 -0.046 0.000 0.929 221 K CB -0.357 32.116 32.500 -0.046 0.000 0.714 221 K HN 0.239 nan 8.250 nan 0.000 0.443 222 W N 1.848 123.061 121.300 -0.144 0.000 2.335 222 W HA -0.252 4.408 4.660 0.000 0.000 0.311 222 W C 2.174 178.533 176.519 -0.266 0.000 1.213 222 W CA 2.202 59.441 57.345 -0.176 0.000 1.274 222 W CB -0.421 28.958 29.460 -0.136 0.000 1.148 222 W HN -0.037 nan 8.180 nan 0.000 0.498 223 S N 0.882 116.282 115.700 -0.501 0.000 2.359 223 S HA -0.283 4.187 4.470 0.000 0.000 0.222 223 S C 2.087 176.389 174.600 -0.497 0.000 1.038 223 S CA 1.955 59.743 58.200 -0.688 0.000 1.051 223 S CB -1.477 61.442 63.200 -0.468 0.000 0.944 223 S HN 0.468 nan 8.310 nan 0.000 0.433 224 A N 2.121 124.751 122.820 -0.317 0.000 1.884 224 A HA -0.208 4.112 4.320 0.000 0.000 0.219 224 A C 2.447 179.889 177.584 -0.237 0.000 1.197 224 A CA 2.682 54.585 52.037 -0.223 0.000 0.637 224 A CB -1.436 17.471 19.000 -0.155 0.000 0.827 224 A HN 0.672 nan 8.150 nan 0.000 0.450 225 S N -1.412 114.135 115.700 -0.255 0.000 2.419 225 S HA -0.197 4.273 4.470 0.000 0.000 0.235 225 S C 1.783 176.208 174.600 -0.291 0.000 1.019 225 S CA 2.023 60.086 58.200 -0.228 0.000 0.982 225 S CB -0.394 62.692 63.200 -0.191 0.000 0.789 225 S HN 0.434 nan 8.310 nan 0.000 0.490 226 M N 1.655 120.976 119.600 -0.465 0.000 2.556 226 M HA 0.368 4.848 4.480 0.000 0.000 0.245 226 M C 0.830 176.937 176.300 -0.321 0.000 1.128 226 M CA -0.177 54.807 55.300 -0.526 0.000 1.069 226 M CB -0.479 31.515 32.600 -1.010 0.000 1.469 226 M HN 0.519 nan 8.290 nan 0.000 0.494 227 L N 0.000 121.070 121.223 -0.254 0.000 2.949 227 L HA 0.000 4.340 4.340 0.000 0.000 0.249 227 L CA 0.000 54.746 54.840 -0.157 0.000 0.813 227 L CB 0.000 41.988 42.059 -0.119 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502