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 1ujn_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQRLEVREPV PYPILVGEGV LKEVPPLAGP AALLFDRRVE GFAQEVAKAL DATA SEQUENCE GVRHLLGLPG GEAAKSLEVY GKVLSWLAEK GLPRNATLLV VGGGTLTDLG DATA SEQUENCE GFVAATYLRG VAYLAFPTTT LAIVDASVGG KTGINLPEGK NLVGAFHFPQ DATA SEQUENCE GVYAELRALK TLPLPTFKEG LVEAFKHGLI AGDEALLKVE DLTPQSPRLE DATA SEQUENCE AFLARAVAVK VRVTEEDPLE KGKRRLLNLG HTLGHALEAQ XXXALPHGMA DATA SEQUENCE VAYGLLYAAL LGRALGGEDL LPPVRRLLLW LSPPPLPPLA FEDLLPYLXX DATA SEQUENCE XXXXXXXSLH WVVPLAPGRL VVRPLPEGLL REAFAAWREE LKGLGLLR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.336 55.300 0.061 0.000 0.988 1 M CB 0.000 32.640 32.600 0.067 0.000 1.302 2 Q N 3.595 123.424 119.800 0.050 0.000 2.293 2 Q HA 0.576 4.935 4.340 0.031 0.000 0.261 2 Q C -0.961 175.053 176.000 0.025 0.000 0.960 2 Q CA -0.401 55.422 55.803 0.033 0.000 0.882 2 Q CB 2.557 31.313 28.738 0.030 0.000 1.275 2 Q HN 0.766 nan 8.270 nan 0.000 0.445 3 R N 3.016 123.523 120.500 0.011 0.000 2.388 3 R HA 0.473 4.832 4.340 0.031 0.000 0.314 3 R C -1.214 175.069 176.300 -0.029 0.000 0.959 3 R CA -0.508 55.590 56.100 -0.003 0.000 0.851 3 R CB 0.577 30.883 30.300 0.011 0.000 1.168 3 R HN 0.392 nan 8.270 nan 0.000 0.472 4 L N 2.516 123.708 121.223 -0.052 0.000 2.334 4 L HA 0.497 4.856 4.340 0.031 0.000 0.270 4 L C -0.153 176.647 176.870 -0.117 0.000 1.018 4 L CA -0.505 54.289 54.840 -0.076 0.000 0.811 4 L CB 1.621 43.635 42.059 -0.075 0.000 1.271 4 L HN 0.471 nan 8.230 nan 0.000 0.443 5 E N 1.150 121.266 120.200 -0.140 0.000 2.224 5 E HA 0.446 4.815 4.350 0.031 0.000 0.265 5 E C -1.289 175.150 176.600 -0.268 0.000 0.878 5 E CA -0.564 55.721 56.400 -0.190 0.000 0.759 5 E CB 2.455 32.075 29.700 -0.133 0.000 1.164 5 E HN 0.165 nan 8.360 nan 0.000 0.414 6 V N 3.915 123.558 119.914 -0.453 0.000 2.439 6 V HA 0.236 4.374 4.120 0.031 0.000 0.282 6 V C 0.899 176.759 176.094 -0.389 0.000 1.039 6 V CA -0.218 61.768 62.300 -0.523 0.000 0.913 6 V CB 1.448 32.649 31.823 -1.038 0.000 0.983 6 V HN 0.563 nan 8.190 nan 0.000 0.460 7 R N 1.566 121.906 120.500 -0.267 0.000 2.140 7 R HA 0.294 4.652 4.340 0.031 0.000 0.200 7 R C 0.138 176.325 176.300 -0.188 0.000 1.069 7 R CA 0.355 56.339 56.100 -0.193 0.000 1.088 7 R CB 0.301 30.518 30.300 -0.138 0.000 1.012 7 R HN 0.602 nan 8.270 nan 0.000 0.500 8 E N 0.533 120.615 120.200 -0.197 0.000 2.227 8 E HA 0.247 4.615 4.350 0.031 0.000 0.268 8 E C -1.978 174.455 176.600 -0.277 0.000 0.907 8 E CA -2.041 54.240 56.400 -0.197 0.000 0.786 8 E CB 1.613 31.232 29.700 -0.134 0.000 1.191 8 E HN -0.046 nan 8.360 nan 0.000 0.411 9 P HA 0.062 nan 4.420 nan 0.000 0.235 9 P C 0.166 177.312 177.300 -0.256 0.000 1.177 9 P CA 0.322 63.271 63.100 -0.251 0.000 0.785 9 P CB 0.735 32.323 31.700 -0.186 0.000 0.885 10 V N 3.588 123.260 119.914 -0.403 0.000 2.483 10 V HA 0.322 4.460 4.120 0.031 0.000 0.297 10 V C -2.414 173.599 176.094 -0.134 0.000 1.027 10 V CA -2.182 59.984 62.300 -0.223 0.000 0.855 10 V CB 2.311 34.023 31.823 -0.185 0.000 0.995 10 V HN -0.015 nan 8.190 nan 0.000 0.424 11 P HA 0.395 nan 4.420 nan 0.000 0.275 11 P C -1.544 175.789 177.300 0.056 0.000 1.227 11 P CA 0.038 63.087 63.100 -0.086 0.000 0.781 11 P CB 0.784 32.439 31.700 -0.075 0.000 0.906 12 Y N -0.210 120.030 120.300 -0.100 0.000 2.638 12 Y HA 0.568 5.136 4.550 0.030 0.000 0.334 12 Y C -3.252 172.581 175.900 -0.112 0.000 1.182 12 Y CA -2.673 55.368 58.100 -0.097 0.000 1.102 12 Y CB 0.659 39.051 38.460 -0.112 0.000 1.343 12 Y HN 0.196 nan 8.280 nan 0.000 0.463 13 P HA 0.525 nan 4.420 nan 0.000 0.284 13 P C -0.910 176.315 177.300 -0.124 0.000 1.258 13 P CA -0.226 62.819 63.100 -0.091 0.000 0.824 13 P CB 2.475 34.145 31.700 -0.050 0.000 1.038 14 I N 2.521 122.997 120.570 -0.157 0.000 2.439 14 I HA 0.277 4.466 4.170 0.031 0.000 0.285 14 I C -0.278 175.752 176.117 -0.146 0.000 1.021 14 I CA -0.835 60.370 61.300 -0.159 0.000 1.091 14 I CB 1.633 39.592 38.000 -0.069 0.000 1.242 14 I HN 0.058 nan 8.210 nan 0.000 0.439 15 L N 7.312 128.416 121.223 -0.197 0.000 2.296 15 L HA 0.597 4.956 4.340 0.031 0.000 0.286 15 L C -0.367 176.522 176.870 0.030 0.000 1.023 15 L CA -0.724 54.095 54.840 -0.035 0.000 0.812 15 L CB 1.789 43.901 42.059 0.089 0.000 1.223 15 L HN 0.239 nan 8.230 nan 0.000 0.421 16 V N 2.503 122.449 119.914 0.054 0.000 2.443 16 V HA 0.952 5.091 4.120 0.031 0.000 0.293 16 V C 0.328 176.474 176.094 0.086 0.000 1.021 16 V CA -0.279 62.066 62.300 0.074 0.000 0.848 16 V CB 1.424 33.282 31.823 0.059 0.000 0.998 16 V HN 1.050 nan 8.190 nan 0.000 0.424 17 G N 4.158 113.019 108.800 0.101 0.000 2.344 17 G HA2 0.272 4.251 3.960 0.031 0.000 0.282 17 G HA3 0.272 4.251 3.960 0.031 0.000 0.282 17 G C -1.613 173.344 174.900 0.096 0.000 1.281 17 G CA -0.741 44.415 45.100 0.093 0.000 0.877 17 G HN 0.487 nan 8.290 nan 0.000 0.494 18 E N 0.186 120.435 120.200 0.082 0.000 2.133 18 E HA 0.493 4.862 4.350 0.031 0.000 0.274 18 E C 0.494 177.146 176.600 0.087 0.000 0.930 18 E CA 0.084 56.529 56.400 0.076 0.000 0.770 18 E CB 1.465 31.198 29.700 0.055 0.000 1.104 18 E HN 1.976 nan 8.360 nan 0.000 0.403 19 G N 1.996 110.860 108.800 0.106 0.000 2.167 19 G HA2 -0.271 3.707 3.960 0.031 0.000 0.194 19 G HA3 -0.271 3.707 3.960 0.031 0.000 0.194 19 G C 0.748 175.729 174.900 0.135 0.000 1.027 19 G CA 0.187 45.352 45.100 0.108 0.000 0.717 19 G HN 0.518 nan 8.290 nan 0.000 0.501 20 V N -1.927 118.099 119.914 0.187 0.000 2.759 20 V HA 0.097 4.236 4.120 0.031 0.000 0.256 20 V C 2.585 178.800 176.094 0.203 0.000 1.080 20 V CA 1.909 64.355 62.300 0.244 0.000 1.101 20 V CB -0.530 31.501 31.823 0.347 0.000 0.698 20 V HN 0.433 nan 8.190 nan 0.000 0.477 21 L N 1.151 122.480 121.223 0.177 0.000 2.187 21 L HA -0.176 4.183 4.340 0.031 0.000 0.213 21 L C 2.850 179.729 176.870 0.015 0.000 1.100 21 L CA 2.372 57.265 54.840 0.088 0.000 0.765 21 L CB -0.583 41.522 42.059 0.077 0.000 0.904 21 L HN 0.551 nan 8.230 nan 0.000 0.437 22 K N -0.855 119.571 120.400 0.043 0.000 2.365 22 K HA -0.104 4.235 4.320 0.031 0.000 0.199 22 K C 1.375 177.990 176.600 0.024 0.000 1.045 22 K CA 0.795 57.099 56.287 0.027 0.000 0.962 22 K CB -0.015 32.510 32.500 0.041 0.000 0.759 22 K HN 0.196 nan 8.250 nan 0.000 0.469 23 E N 1.313 121.539 120.200 0.044 0.000 2.371 23 E HA 0.021 4.390 4.350 0.031 0.000 0.194 23 E C 0.231 176.835 176.600 0.007 0.000 1.012 23 E CA 0.186 56.636 56.400 0.083 0.000 0.860 23 E CB 0.129 29.957 29.700 0.213 0.000 0.811 23 E HN 0.100 nan 8.360 nan 0.000 0.502 24 V N 4.073 123.857 119.914 -0.216 0.000 2.521 24 V HA 0.059 4.197 4.120 0.031 0.000 0.286 24 V C -2.069 173.966 176.094 -0.099 0.000 1.034 24 V CA -1.181 60.899 62.300 -0.365 0.000 1.045 24 V CB 0.262 31.813 31.823 -0.453 0.000 0.974 24 V HN -0.009 nan 8.190 nan 0.000 0.480 25 P HA 0.228 nan 4.420 nan 0.000 0.268 25 P C -2.494 174.811 177.300 0.008 0.000 1.204 25 P CA -0.964 62.147 63.100 0.019 0.000 0.768 25 P CB -0.151 31.581 31.700 0.053 0.000 0.842 26 P HA -0.006 nan 4.420 nan 0.000 0.264 26 P C -0.312 177.001 177.300 0.021 0.000 1.183 26 P CA 0.324 63.430 63.100 0.009 0.000 0.763 26 P CB 0.262 31.968 31.700 0.009 0.000 0.807 27 L N 2.264 123.501 121.223 0.023 0.000 2.534 27 L HA 0.018 4.377 4.340 0.031 0.000 0.271 27 L C 1.586 178.477 176.870 0.035 0.000 1.178 27 L CA -0.054 54.808 54.840 0.037 0.000 0.907 27 L CB 0.209 42.292 42.059 0.040 0.000 1.164 27 L HN 0.505 nan 8.230 nan 0.000 0.482 28 A N 3.363 126.208 122.820 0.042 0.000 2.066 28 A HA 0.240 4.579 4.320 0.031 0.000 0.218 28 A C 1.081 178.688 177.584 0.038 0.000 1.157 28 A CA 1.217 53.276 52.037 0.037 0.000 0.670 28 A CB -0.147 18.877 19.000 0.041 0.000 0.804 28 A HN 0.838 nan 8.150 nan 0.000 0.453 29 G N -1.720 107.108 108.800 0.046 0.000 3.058 29 G HA2 0.533 4.512 3.960 0.031 0.000 0.282 29 G HA3 0.533 4.512 3.960 0.031 0.000 0.282 29 G C -3.132 171.799 174.900 0.051 0.000 1.248 29 G CA -1.030 44.097 45.100 0.046 0.000 0.822 29 G HN 0.039 nan 8.290 nan 0.000 0.579 30 P HA 0.517 nan 4.420 nan 0.000 0.270 30 P C -0.438 176.913 177.300 0.086 0.000 1.223 30 P CA 0.200 63.340 63.100 0.068 0.000 0.785 30 P CB 1.332 33.073 31.700 0.069 0.000 0.923 31 A N 0.518 123.399 122.820 0.102 0.000 2.609 31 A HA 0.847 5.185 4.320 0.031 0.000 0.291 31 A C -1.664 176.017 177.584 0.162 0.000 1.096 31 A CA -0.309 51.799 52.037 0.118 0.000 0.684 31 A CB 1.543 20.602 19.000 0.098 0.000 1.282 31 A HN 0.562 nan 8.150 nan 0.000 0.412 32 A N -0.023 122.902 122.820 0.176 0.000 2.572 32 A HA 0.774 5.113 4.320 0.031 0.000 0.295 32 A C -1.645 176.097 177.584 0.265 0.000 1.072 32 A CA -0.328 51.867 52.037 0.262 0.000 0.691 32 A CB 1.302 20.435 19.000 0.221 0.000 1.291 32 A HN 1.849 nan 8.150 nan 0.000 0.404 33 L N 1.963 123.370 121.223 0.306 0.000 2.362 33 L HA 0.740 5.099 4.340 0.031 0.000 0.275 33 L C -1.587 175.407 176.870 0.206 0.000 0.998 33 L CA -0.736 54.237 54.840 0.222 0.000 0.820 33 L CB 1.409 43.547 42.059 0.133 0.000 1.270 33 L HN 0.695 nan 8.230 nan 0.000 0.415 34 L N 5.576 126.888 121.223 0.148 0.000 2.307 34 L HA 0.593 4.951 4.340 0.031 0.000 0.284 34 L C -0.902 176.032 176.870 0.107 0.000 1.023 34 L CA -0.652 54.191 54.840 0.006 0.000 0.810 34 L CB 1.419 43.469 42.059 -0.016 0.000 1.231 34 L HN 0.563 nan 8.230 nan 0.000 0.423 35 F N -0.380 119.537 119.950 -0.055 0.000 2.613 35 F HA 0.474 5.019 4.527 0.030 0.000 0.310 35 F C -0.546 175.245 175.800 -0.014 0.000 1.085 35 F CA -1.354 56.636 58.000 -0.017 0.000 0.945 35 F CB 1.029 40.009 39.000 -0.033 0.000 1.298 35 F HN 0.315 nan 8.300 nan 0.000 0.455 36 D N 2.349 122.884 120.400 0.225 0.000 2.382 36 D HA 0.109 4.768 4.640 0.031 0.000 0.259 36 D C 1.075 177.545 176.300 0.282 0.000 1.224 36 D CA 0.249 54.334 54.000 0.141 0.000 0.894 36 D CB 1.008 41.904 40.800 0.161 0.000 1.127 36 D HN 0.762 nan 8.370 nan 0.000 0.487 37 R N 2.904 123.474 120.500 0.117 0.000 2.249 37 R HA -0.112 4.247 4.340 0.031 0.000 0.230 37 R C 1.669 178.106 176.300 0.228 0.000 1.121 37 R CA 0.935 57.178 56.100 0.237 0.000 0.997 37 R CB 0.184 30.517 30.300 0.055 0.000 0.867 37 R HN 0.464 nan 8.270 nan 0.000 0.465 38 R N -0.136 120.461 120.500 0.160 0.000 2.276 38 R HA -0.031 4.327 4.340 0.031 0.000 0.203 38 R C 1.270 177.647 176.300 0.127 0.000 1.017 38 R CA 0.909 57.081 56.100 0.119 0.000 1.010 38 R CB 0.387 30.740 30.300 0.089 0.000 0.900 38 R HN 0.123 nan 8.270 nan 0.000 0.469 39 V N -2.552 117.467 119.914 0.175 0.000 2.915 39 V HA 0.196 4.335 4.120 0.031 0.000 0.364 39 V C 1.137 177.272 176.094 0.067 0.000 1.354 39 V CA -0.360 62.032 62.300 0.153 0.000 1.213 39 V CB 0.655 32.610 31.823 0.220 0.000 1.268 39 V HN 0.081 nan 8.190 nan 0.000 0.557 40 E N 2.153 122.350 120.200 -0.006 0.000 2.130 40 E HA -0.159 4.209 4.350 0.031 0.000 0.196 40 E C 2.096 178.531 176.600 -0.275 0.000 0.998 40 E CA 2.136 58.336 56.400 -0.334 0.000 0.806 40 E CB -0.401 29.207 29.700 -0.154 0.000 0.738 40 E HN 0.721 nan 8.360 nan 0.000 0.459 41 G N 0.580 109.329 108.800 -0.086 0.000 2.491 41 G HA2 -0.324 3.655 3.960 0.031 0.000 0.218 41 G HA3 -0.324 3.655 3.960 0.031 0.000 0.218 41 G C 1.332 176.229 174.900 -0.006 0.000 1.180 41 G CA 0.905 45.980 45.100 -0.040 0.000 0.774 41 G HN 0.400 nan 8.290 nan 0.000 0.562 42 F N 2.597 122.477 119.950 -0.116 0.000 2.146 42 F HA 0.160 4.705 4.527 0.030 0.000 0.298 42 F C 2.750 178.446 175.800 -0.173 0.000 1.096 42 F CA 0.835 58.774 58.000 -0.101 0.000 1.275 42 F CB -0.602 38.375 39.000 -0.039 0.000 1.008 42 F HN 0.241 nan 8.300 nan 0.000 0.480 43 A N 0.257 122.841 122.820 -0.394 0.000 1.908 43 A HA -0.223 4.115 4.320 0.031 0.000 0.218 43 A C 2.163 179.437 177.584 -0.517 0.000 1.181 43 A CA 1.747 53.436 52.037 -0.580 0.000 0.627 43 A CB -0.781 17.748 19.000 -0.784 0.000 0.818 43 A HN 0.490 nan 8.150 nan 0.000 0.445 44 Q N -0.639 118.907 119.800 -0.424 0.000 2.124 44 Q HA -0.203 4.156 4.340 0.031 0.000 0.202 44 Q C 1.984 177.842 176.000 -0.237 0.000 0.977 44 Q CA 1.706 57.335 55.803 -0.291 0.000 0.850 44 Q CB -0.382 28.226 28.738 -0.217 0.000 0.901 44 Q HN 0.918 nan 8.270 nan 0.000 0.429 45 E N 0.205 120.268 120.200 -0.227 0.000 2.077 45 E HA -0.138 4.231 4.350 0.031 0.000 0.193 45 E C 2.042 178.484 176.600 -0.263 0.000 0.989 45 E CA 1.106 57.406 56.400 -0.166 0.000 0.800 45 E CB 0.219 29.896 29.700 -0.039 0.000 0.746 45 E HN 0.086 nan 8.360 nan 0.000 0.452 46 V N 1.332 120.953 119.914 -0.488 0.000 2.295 46 V HA -0.288 3.850 4.120 0.031 0.000 0.246 46 V C 2.494 178.362 176.094 -0.376 0.000 1.049 46 V CA 1.907 63.862 62.300 -0.575 0.000 1.024 46 V CB -0.880 30.354 31.823 -0.983 0.000 0.648 46 V HN 0.472 nan 8.190 nan 0.000 0.447 47 A N -0.292 122.337 122.820 -0.318 0.000 1.883 47 A HA -0.299 4.040 4.320 0.031 0.000 0.217 47 A C 2.343 179.841 177.584 -0.144 0.000 1.186 47 A CA 2.368 54.288 52.037 -0.196 0.000 0.624 47 A CB -0.544 18.362 19.000 -0.156 0.000 0.822 47 A HN 0.524 nan 8.150 nan 0.000 0.444 48 K N -0.503 119.813 120.400 -0.140 0.000 2.097 48 K HA -0.067 4.271 4.320 0.031 0.000 0.206 48 K C 2.114 178.663 176.600 -0.086 0.000 1.049 48 K CA 1.162 57.390 56.287 -0.098 0.000 0.933 48 K CB -0.298 32.150 32.500 -0.086 0.000 0.717 48 K HN 0.392 nan 8.250 nan 0.000 0.442 49 A N 0.721 123.480 122.820 -0.103 0.000 1.930 49 A HA -0.066 4.273 4.320 0.031 0.000 0.217 49 A C 1.862 179.404 177.584 -0.071 0.000 1.175 49 A CA 1.138 53.127 52.037 -0.079 0.000 0.627 49 A CB -0.300 18.650 19.000 -0.084 0.000 0.815 49 A HN 0.314 nan 8.150 nan 0.000 0.443 50 L N -1.567 119.603 121.223 -0.089 0.000 2.607 50 L HA 0.264 4.622 4.340 0.031 0.000 0.228 50 L C 1.455 178.297 176.870 -0.047 0.000 1.123 50 L CA 0.455 55.258 54.840 -0.062 0.000 0.890 50 L CB -0.014 42.007 42.059 -0.064 0.000 1.103 50 L HN 0.561 nan 8.230 nan 0.000 0.468 51 G N 0.877 109.643 108.800 -0.058 0.000 2.149 51 G HA2 -0.226 3.753 3.960 0.031 0.000 0.235 51 G HA3 -0.226 3.753 3.960 0.031 0.000 0.235 51 G C 0.046 174.912 174.900 -0.056 0.000 1.018 51 G CA -0.026 45.043 45.100 -0.051 0.000 0.728 51 G HN 0.092 nan 8.290 nan 0.000 0.508 52 V N 0.258 120.137 119.914 -0.060 0.000 2.498 52 V HA 0.416 4.555 4.120 0.031 0.000 0.279 52 V C 1.509 177.555 176.094 -0.080 0.000 1.048 52 V CA 0.072 62.342 62.300 -0.050 0.000 0.967 52 V CB 1.373 33.186 31.823 -0.016 0.000 0.988 52 V HN 0.462 nan 8.190 nan 0.000 0.473 53 R N 1.596 121.999 120.500 -0.160 0.000 2.250 53 R HA 0.195 4.553 4.340 0.031 0.000 0.194 53 R C -0.030 176.166 176.300 -0.174 0.000 0.927 53 R CA -0.062 55.906 56.100 -0.221 0.000 1.052 53 R CB 0.280 30.369 30.300 -0.350 0.000 1.055 53 R HN 0.677 nan 8.270 nan 0.000 0.537 54 H N 1.353 120.481 119.070 0.097 0.000 2.705 54 H HA 0.280 4.855 4.556 0.031 0.000 0.291 54 H C -0.612 174.960 175.328 0.408 0.000 1.085 54 H CA -0.270 55.904 56.048 0.210 0.000 1.357 54 H CB 0.854 30.621 29.762 0.007 0.000 1.419 54 H HN -0.126 nan 8.280 nan 0.000 0.462 55 L N 4.076 125.619 121.223 0.534 0.000 2.386 55 L HA 0.326 4.685 4.340 0.031 0.000 0.271 55 L C -0.603 176.349 176.870 0.137 0.000 0.993 55 L CA -0.605 54.466 54.840 0.384 0.000 0.819 55 L CB 2.167 44.422 42.059 0.327 0.000 1.294 55 L HN 0.359 nan 8.230 nan 0.000 0.414 56 L N 1.948 123.004 121.223 -0.279 0.000 2.406 56 L HA 0.855 5.214 4.340 0.031 0.000 0.272 56 L C -0.007 176.282 176.870 -0.969 0.000 0.980 56 L CA -0.057 54.299 54.840 -0.806 0.000 0.831 56 L CB 1.729 42.818 42.059 -1.617 0.000 1.253 56 L HN 0.588 nan 8.230 nan 0.000 0.406 57 G N 5.301 113.476 108.800 -1.043 0.000 2.395 57 G HA2 0.618 4.597 3.960 0.031 0.000 0.283 57 G HA3 0.618 4.597 3.960 0.031 0.000 0.283 57 G C -1.008 173.463 174.900 -0.715 0.000 1.178 57 G CA -0.372 43.880 45.100 -1.412 0.000 0.837 57 G HN 0.631 nan 8.290 nan 0.000 0.518 58 L N 1.570 122.455 121.223 -0.563 0.000 2.403 58 L HA 0.442 4.801 4.340 0.031 0.000 0.253 58 L C -2.458 174.309 176.870 -0.172 0.000 1.045 58 L CA -2.271 52.387 54.840 -0.303 0.000 0.845 58 L CB 2.711 44.614 42.059 -0.259 0.000 1.447 58 L HN 0.283 nan 8.230 nan 0.000 0.411 59 P HA 0.091 nan 4.420 nan 0.000 0.269 59 P C 0.175 177.455 177.300 -0.033 0.000 1.215 59 P CA 0.005 63.072 63.100 -0.056 0.000 0.780 59 P CB 0.681 32.354 31.700 -0.045 0.000 0.898 60 G N 1.026 109.824 108.800 -0.003 0.000 3.088 60 G HA2 0.306 4.285 3.960 0.031 0.000 0.217 60 G HA3 0.306 4.285 3.960 0.031 0.000 0.217 60 G C 0.622 175.535 174.900 0.021 0.000 1.159 60 G CA 0.207 45.320 45.100 0.021 0.000 0.760 60 G HN 0.643 nan 8.290 nan 0.000 0.550 61 G N -0.588 108.216 108.800 0.007 0.000 2.990 61 G HA2 0.405 4.384 3.960 0.031 0.000 0.208 61 G HA3 0.405 4.384 3.960 0.031 0.000 0.208 61 G C 0.632 175.528 174.900 -0.007 0.000 1.334 61 G CA -0.194 44.909 45.100 0.005 0.000 1.024 61 G HN -0.046 nan 8.290 nan 0.000 0.574 62 E N -0.095 120.097 120.200 -0.013 0.000 2.267 62 E HA -0.142 4.226 4.350 0.031 0.000 0.197 62 E C 2.640 179.226 176.600 -0.023 0.000 0.998 62 E CA 1.055 57.441 56.400 -0.024 0.000 0.830 62 E CB -0.404 29.279 29.700 -0.029 0.000 0.751 62 E HN 0.404 nan 8.360 nan 0.000 0.491 63 A N 1.340 124.149 122.820 -0.018 0.000 1.978 63 A HA -0.115 4.223 4.320 0.031 0.000 0.220 63 A C 2.385 179.959 177.584 -0.018 0.000 1.170 63 A CA 1.752 53.778 52.037 -0.018 0.000 0.636 63 A CB -0.396 18.593 19.000 -0.017 0.000 0.810 63 A HN 0.266 nan 8.150 nan 0.000 0.448 64 A N -0.384 122.425 122.820 -0.019 0.000 2.067 64 A HA -0.041 4.298 4.320 0.031 0.000 0.219 64 A C 1.512 179.096 177.584 -0.001 0.000 1.158 64 A CA 1.200 53.226 52.037 -0.018 0.000 0.661 64 A CB -0.263 18.724 19.000 -0.023 0.000 0.801 64 A HN 0.476 nan 8.150 nan 0.000 0.452 65 K N 1.540 121.934 120.400 -0.010 0.000 3.192 65 K HA 0.159 4.498 4.320 0.031 0.000 0.269 65 K C -0.147 176.442 176.600 -0.019 0.000 1.270 65 K CA 0.130 56.407 56.287 -0.017 0.000 1.249 65 K CB 0.009 32.478 32.500 -0.051 0.000 1.528 65 K HN 0.529 nan 8.250 nan 0.000 0.360 66 S N -1.246 114.463 115.700 0.015 0.000 2.664 66 S HA 0.342 4.830 4.470 0.031 0.000 0.304 66 S C 0.991 175.635 174.600 0.073 0.000 1.099 66 S CA -0.948 57.263 58.200 0.019 0.000 1.003 66 S CB 1.185 64.394 63.200 0.015 0.000 1.092 66 S HN 0.231 nan 8.310 nan 0.000 0.525 67 L N 0.714 121.978 121.223 0.068 0.000 2.131 67 L HA -0.061 4.298 4.340 0.031 0.000 0.210 67 L C 2.867 179.837 176.870 0.167 0.000 1.092 67 L CA 1.606 56.532 54.840 0.144 0.000 0.759 67 L CB -0.433 41.684 42.059 0.096 0.000 0.903 67 L HN 0.931 nan 8.230 nan 0.000 0.435 68 E N 0.007 120.260 120.200 0.090 0.000 2.031 68 E HA -0.201 4.168 4.350 0.031 0.000 0.193 68 E C 2.206 178.839 176.600 0.054 0.000 0.994 68 E CA 1.642 58.077 56.400 0.059 0.000 0.800 68 E CB 0.124 29.841 29.700 0.028 0.000 0.752 68 E HN 0.255 nan 8.360 nan 0.000 0.447 69 V N 0.700 120.648 119.914 0.057 0.000 2.358 69 V HA -0.252 3.887 4.120 0.031 0.000 0.246 69 V C 2.182 178.320 176.094 0.073 0.000 1.047 69 V CA 2.001 64.321 62.300 0.032 0.000 1.035 69 V CB -0.814 31.020 31.823 0.018 0.000 0.658 69 V HN 0.419 nan 8.190 nan 0.000 0.452 70 Y N 2.199 122.504 120.300 0.008 0.000 2.114 70 Y HA -0.203 4.366 4.550 0.032 0.000 0.282 70 Y C 2.348 178.255 175.900 0.012 0.000 1.165 70 Y CA 1.835 59.952 58.100 0.029 0.000 1.148 70 Y CB -0.985 37.531 38.460 0.093 0.000 0.972 70 Y HN 0.183 nan 8.280 nan 0.000 0.504 71 G N -0.031 108.748 108.800 -0.034 0.000 2.422 71 G HA2 -0.309 3.669 3.960 0.031 0.000 0.218 71 G HA3 -0.309 3.669 3.960 0.031 0.000 0.218 71 G C 1.742 176.580 174.900 -0.102 0.000 1.146 71 G CA 0.941 45.963 45.100 -0.130 0.000 0.769 71 G HN 0.449 nan 8.290 nan 0.000 0.547 72 K N 0.099 120.469 120.400 -0.050 0.000 2.057 72 K HA -0.012 4.327 4.320 0.031 0.000 0.206 72 K C 2.523 179.108 176.600 -0.025 0.000 1.050 72 K CA 1.125 57.392 56.287 -0.034 0.000 0.935 72 K CB -0.178 32.297 32.500 -0.042 0.000 0.715 72 K HN 0.190 nan 8.250 nan 0.000 0.439 73 V N 1.812 121.686 119.914 -0.066 0.000 2.358 73 V HA -0.239 3.899 4.120 0.031 0.000 0.246 73 V C 2.319 178.395 176.094 -0.030 0.000 1.047 73 V CA 1.488 63.765 62.300 -0.039 0.000 1.035 73 V CB -0.359 31.420 31.823 -0.075 0.000 0.658 73 V HN 0.303 nan 8.190 nan 0.000 0.452 74 L N -0.249 120.873 121.223 -0.169 0.000 2.046 74 L HA -0.159 4.199 4.340 0.031 0.000 0.208 74 L C 2.616 179.435 176.870 -0.085 0.000 1.077 74 L CA 1.728 56.456 54.840 -0.187 0.000 0.747 74 L CB -0.612 41.276 42.059 -0.286 0.000 0.896 74 L HN 0.272 nan 8.230 nan 0.000 0.432 75 S N -1.341 114.333 115.700 -0.043 0.000 2.402 75 S HA -0.208 4.281 4.470 0.031 0.000 0.229 75 S C 1.503 176.110 174.600 0.012 0.000 1.021 75 S CA 1.008 59.203 58.200 -0.008 0.000 0.974 75 S CB -0.358 62.842 63.200 -0.000 0.000 0.800 75 S HN 0.546 nan 8.310 nan 0.000 0.484 76 W N 2.350 123.563 121.300 -0.144 0.000 2.381 76 W HA -0.016 4.664 4.660 0.033 0.000 0.301 76 W C 1.537 177.937 176.519 -0.198 0.000 1.205 76 W CA 0.949 58.206 57.345 -0.147 0.000 1.285 76 W CB -0.413 28.962 29.460 -0.140 0.000 1.133 76 W HN 0.184 nan 8.180 nan 0.000 0.521 77 L N 0.390 121.460 121.223 -0.255 0.000 2.056 77 L HA -0.153 4.206 4.340 0.031 0.000 0.207 77 L C 2.731 179.349 176.870 -0.420 0.000 1.078 77 L CA 1.403 55.898 54.840 -0.574 0.000 0.749 77 L CB -1.455 40.084 42.059 -0.866 0.000 0.901 77 L HN 0.071 nan 8.230 nan 0.000 0.433 78 A N -0.184 122.530 122.820 -0.176 0.000 1.902 78 A HA -0.263 4.076 4.320 0.031 0.000 0.217 78 A C 2.227 179.742 177.584 -0.115 0.000 1.181 78 A CA 1.830 53.872 52.037 0.008 0.000 0.623 78 A CB -0.526 18.519 19.000 0.076 0.000 0.818 78 A HN 0.458 nan 8.150 nan 0.000 0.443 79 E N -0.407 119.683 120.200 -0.184 0.000 2.085 79 E HA -0.244 4.125 4.350 0.031 0.000 0.194 79 E C 1.593 178.021 176.600 -0.287 0.000 0.994 79 E CA 1.605 57.885 56.400 -0.201 0.000 0.801 79 E CB -0.034 29.545 29.700 -0.201 0.000 0.743 79 E HN 0.420 nan 8.360 nan 0.000 0.453 80 K N -0.929 119.181 120.400 -0.482 0.000 2.486 80 K HA 0.087 4.425 4.320 0.031 0.000 0.194 80 K C 0.666 177.055 176.600 -0.351 0.000 1.033 80 K CA 0.703 56.649 56.287 -0.569 0.000 1.004 80 K CB 0.453 32.307 32.500 -1.077 0.000 0.798 80 K HN 0.304 nan 8.250 nan 0.000 0.495 81 G N 1.170 109.836 108.800 -0.223 0.000 2.246 81 G HA2 -0.276 3.702 3.960 0.031 0.000 0.273 81 G HA3 -0.276 3.702 3.960 0.031 0.000 0.273 81 G C -0.287 174.580 174.900 -0.055 0.000 1.055 81 G CA -0.110 44.930 45.100 -0.099 0.000 0.851 81 G HN 0.210 nan 8.290 nan 0.000 0.500 82 L N 1.694 122.883 121.223 -0.056 0.000 2.462 82 L HA 0.283 4.641 4.340 0.031 0.000 0.272 82 L C -0.572 176.392 176.870 0.158 0.000 1.166 82 L CA -1.378 53.479 54.840 0.028 0.000 0.880 82 L CB 0.552 42.591 42.059 -0.034 0.000 1.142 82 L HN 0.158 nan 8.230 nan 0.000 0.473 83 P HA 0.182 nan 4.420 nan 0.000 0.282 83 P C 0.011 177.354 177.300 0.072 0.000 1.287 83 P CA -0.602 62.532 63.100 0.057 0.000 0.792 83 P CB 0.769 32.488 31.700 0.032 0.000 1.163 84 R N 0.319 120.829 120.500 0.016 0.000 2.241 84 R HA -0.073 4.286 4.340 0.031 0.000 0.224 84 R C 1.361 177.698 176.300 0.062 0.000 1.101 84 R CA 1.125 57.236 56.100 0.018 0.000 0.995 84 R CB -0.492 29.799 30.300 -0.015 0.000 0.870 84 R HN 0.587 nan 8.270 nan 0.000 0.463 85 N N 0.333 119.070 118.700 0.063 0.000 2.268 85 N HA 0.031 4.789 4.740 0.031 0.000 0.204 85 N C -0.025 175.539 175.510 0.090 0.000 1.124 85 N CA -0.008 53.085 53.050 0.072 0.000 0.838 85 N CB 0.293 38.812 38.487 0.053 0.000 0.994 85 N HN -0.050 nan 8.380 nan 0.000 0.489 86 A N 0.323 123.209 122.820 0.110 0.000 2.346 86 A HA 0.537 4.875 4.320 0.031 0.000 0.252 86 A C -0.033 177.636 177.584 0.142 0.000 1.089 86 A CA 0.010 52.119 52.037 0.119 0.000 0.797 86 A CB 0.192 19.268 19.000 0.128 0.000 1.047 86 A HN 0.256 nan 8.150 nan 0.000 0.494 87 T N 1.331 115.968 114.554 0.140 0.000 2.824 87 T HA 0.476 4.844 4.350 0.031 0.000 0.282 87 T C -0.819 173.992 174.700 0.185 0.000 0.993 87 T CA -0.247 61.953 62.100 0.167 0.000 0.967 87 T CB 1.069 70.026 68.868 0.148 0.000 0.960 87 T HN 0.522 nan 8.240 nan 0.000 0.441 88 L N 4.303 125.664 121.223 0.231 0.000 2.282 88 L HA 0.614 4.973 4.340 0.031 0.000 0.288 88 L C -1.419 175.629 176.870 0.298 0.000 1.033 88 L CA -0.607 54.374 54.840 0.234 0.000 0.807 88 L CB 0.510 42.694 42.059 0.208 0.000 1.209 88 L HN 0.473 nan 8.230 nan 0.000 0.423 89 L N 6.009 127.400 121.223 0.280 0.000 2.295 89 L HA 0.569 4.927 4.340 0.031 0.000 0.285 89 L C -0.550 176.523 176.870 0.337 0.000 1.035 89 L CA -0.222 54.840 54.840 0.369 0.000 0.806 89 L CB 1.792 44.007 42.059 0.260 0.000 1.214 89 L HN 0.298 nan 8.230 nan 0.000 0.426 90 V N 4.225 124.404 119.914 0.443 0.000 2.378 90 V HA 0.490 4.628 4.120 0.031 0.000 0.288 90 V C -0.396 175.944 176.094 0.411 0.000 1.016 90 V CA -0.692 61.815 62.300 0.345 0.000 0.840 90 V CB 1.889 33.892 31.823 0.300 0.000 0.994 90 V HN 0.407 nan 8.190 nan 0.000 0.431 91 V N 4.601 124.699 119.914 0.306 0.000 2.350 91 V HA 0.991 5.129 4.120 0.031 0.000 0.285 91 V C 0.595 176.866 176.094 0.294 0.000 1.014 91 V CA 0.488 62.977 62.300 0.314 0.000 0.831 91 V CB 0.747 32.648 31.823 0.129 0.000 1.000 91 V HN 1.166 nan 8.190 nan 0.000 0.433 92 G N 3.310 112.287 108.800 0.296 0.000 2.344 92 G HA2 0.514 4.492 3.960 0.031 0.000 0.282 92 G HA3 0.514 4.492 3.960 0.031 0.000 0.282 92 G C -0.193 174.823 174.900 0.192 0.000 1.281 92 G CA -0.013 45.224 45.100 0.229 0.000 0.877 92 G HN 0.914 nan 8.290 nan 0.000 0.494 93 G N -1.115 107.771 108.800 0.143 0.000 2.525 93 G HA2 0.541 4.519 3.960 0.031 0.000 0.287 93 G HA3 0.541 4.519 3.960 0.031 0.000 0.287 93 G C 1.467 176.427 174.900 0.100 0.000 1.350 93 G CA 0.582 45.752 45.100 0.118 0.000 1.039 93 G HN 1.689 nan 8.290 nan 0.000 0.513 94 G N -0.880 107.967 108.800 0.079 0.000 2.469 94 G HA2 -0.252 3.727 3.960 0.031 0.000 0.219 94 G HA3 -0.252 3.727 3.960 0.031 0.000 0.219 94 G C 1.891 176.813 174.900 0.037 0.000 1.150 94 G CA 2.400 47.535 45.100 0.059 0.000 0.763 94 G HN 0.928 nan 8.290 nan 0.000 0.561 95 T N -0.924 113.647 114.554 0.028 0.000 2.867 95 T HA 0.051 4.419 4.350 0.031 0.000 0.268 95 T C 2.219 176.932 174.700 0.021 0.000 1.057 95 T CA 0.840 62.946 62.100 0.009 0.000 1.136 95 T CB -0.143 68.727 68.868 0.004 0.000 0.874 95 T HN 0.038 nan 8.240 nan 0.000 0.466 96 L N 2.402 123.653 121.223 0.047 0.000 2.072 96 L HA -0.004 4.354 4.340 0.031 0.000 0.205 96 L C 2.828 179.739 176.870 0.067 0.000 1.079 96 L CA 2.377 57.252 54.840 0.057 0.000 0.752 96 L CB -1.502 40.611 42.059 0.090 0.000 0.906 96 L HN 0.595 nan 8.230 nan 0.000 0.436 97 T N -4.424 110.182 114.554 0.087 0.000 3.023 97 T HA -0.088 4.281 4.350 0.031 0.000 0.266 97 T C 1.480 176.200 174.700 0.033 0.000 1.093 97 T CA 0.613 62.771 62.100 0.096 0.000 1.129 97 T CB -0.110 68.851 68.868 0.154 0.000 0.899 97 T HN 0.146 nan 8.240 nan 0.000 0.491 98 D N 1.342 121.751 120.400 0.015 0.000 2.084 98 D HA -0.005 4.653 4.640 0.031 0.000 0.196 98 D C 1.999 178.297 176.300 -0.003 0.000 0.985 98 D CA 0.760 54.745 54.000 -0.026 0.000 0.826 98 D CB -0.459 40.310 40.800 -0.052 0.000 0.978 98 D HN 0.293 nan 8.370 nan 0.000 0.456 99 L N 0.814 122.049 121.223 0.021 0.000 2.005 99 L HA 0.033 4.392 4.340 0.031 0.000 0.207 99 L C 2.182 179.104 176.870 0.086 0.000 1.072 99 L CA 2.356 57.242 54.840 0.078 0.000 0.744 99 L CB -1.059 41.034 42.059 0.058 0.000 0.895 99 L HN 0.068 nan 8.230 nan 0.000 0.433 100 G N -1.041 107.771 108.800 0.021 0.000 2.418 100 G HA2 -0.209 3.770 3.960 0.031 0.000 0.217 100 G HA3 -0.209 3.770 3.960 0.031 0.000 0.217 100 G C 1.486 176.270 174.900 -0.195 0.000 1.158 100 G CA 0.580 45.662 45.100 -0.030 0.000 0.771 100 G HN 0.627 nan 8.290 nan 0.000 0.545 101 G N 0.001 108.613 108.800 -0.312 0.000 2.422 101 G HA2 -0.117 3.862 3.960 0.031 0.000 0.218 101 G HA3 -0.117 3.862 3.960 0.031 0.000 0.218 101 G C 1.554 176.341 174.900 -0.189 0.000 1.140 101 G CA 0.761 45.455 45.100 -0.678 0.000 0.775 101 G HN 0.341 nan 8.290 nan 0.000 0.545 102 F N 1.146 120.993 119.950 -0.172 0.000 2.293 102 F HA 0.084 4.632 4.527 0.034 0.000 0.297 102 F C 2.512 178.338 175.800 0.043 0.000 1.089 102 F CA 0.479 58.424 58.000 -0.091 0.000 1.377 102 F CB -0.193 38.728 39.000 -0.132 0.000 1.051 102 F HN -0.005 nan 8.300 nan 0.000 0.511 103 V N 0.463 120.379 119.914 0.003 0.000 2.307 103 V HA -0.269 3.870 4.120 0.031 0.000 0.245 103 V C 2.769 178.819 176.094 -0.074 0.000 1.045 103 V CA 1.818 64.099 62.300 -0.031 0.000 1.024 103 V CB -1.476 30.345 31.823 -0.003 0.000 0.651 103 V HN 0.418 nan 8.190 nan 0.000 0.449 104 A N -0.103 122.676 122.820 -0.070 0.000 1.933 104 A HA -0.108 4.231 4.320 0.031 0.000 0.218 104 A C 2.356 179.887 177.584 -0.088 0.000 1.175 104 A CA 1.979 54.031 52.037 0.024 0.000 0.628 104 A CB -0.672 18.362 19.000 0.056 0.000 0.814 104 A HN 0.584 nan 8.150 nan 0.000 0.444 105 A N -0.721 121.927 122.820 -0.286 0.000 2.015 105 A HA 0.010 4.349 4.320 0.031 0.000 0.219 105 A C 2.200 179.566 177.584 -0.364 0.000 1.163 105 A CA 2.224 53.878 52.037 -0.639 0.000 0.646 105 A CB -0.690 18.096 19.000 -0.356 0.000 0.806 105 A HN 0.765 nan 8.150 nan 0.000 0.448 106 T N -5.690 108.694 114.554 -0.283 0.000 2.959 106 T HA 0.176 4.545 4.350 0.031 0.000 0.254 106 T C 0.460 175.098 174.700 -0.104 0.000 1.003 106 T CA -0.183 61.790 62.100 -0.212 0.000 0.950 106 T CB -0.408 68.274 68.868 -0.309 0.000 1.090 106 T HN 0.209 nan 8.240 nan 0.000 0.503 107 Y N 4.203 124.397 120.300 -0.177 0.000 2.650 107 Y HA 0.342 4.911 4.550 0.031 0.000 0.331 107 Y C 0.923 176.768 175.900 -0.091 0.000 1.165 107 Y CA -1.614 56.407 58.100 -0.132 0.000 1.473 107 Y CB -0.383 38.016 38.460 -0.102 0.000 1.224 107 Y HN 0.247 nan 8.280 nan 0.000 0.533 108 L N 6.163 127.028 121.223 -0.597 0.000 4.001 108 L HA -0.471 3.887 4.340 0.031 0.000 0.413 108 L C 0.896 177.635 176.870 -0.219 0.000 1.185 108 L CA 0.984 55.547 54.840 -0.460 0.000 0.963 108 L CB -1.331 40.390 42.059 -0.563 0.000 1.976 108 L HN 0.920 nan 8.230 nan 0.000 0.939 109 R N -2.515 117.886 120.500 -0.164 0.000 3.936 109 R HA -0.114 4.244 4.340 0.031 0.000 0.366 109 R C 0.648 176.891 176.300 -0.094 0.000 1.158 109 R CA 0.892 56.928 56.100 -0.106 0.000 0.969 109 R CB -1.972 28.282 30.300 -0.076 0.000 1.504 109 R HN 1.109 nan 8.270 nan 0.000 0.538 110 G N -0.678 108.064 108.800 -0.096 0.000 3.162 110 G HA2 0.269 4.247 3.960 0.031 0.000 0.599 110 G HA3 0.269 4.247 3.960 0.031 0.000 0.599 110 G C -0.620 174.316 174.900 0.061 0.000 1.335 110 G CA -0.490 44.565 45.100 -0.075 0.000 1.091 110 G HN 0.756 nan 8.290 nan 0.000 0.570 111 V N -0.084 119.931 119.914 0.167 0.000 3.078 111 V HA 1.011 5.150 4.120 0.031 0.000 0.311 111 V C 0.715 177.041 176.094 0.387 0.000 1.138 111 V CA -0.543 61.904 62.300 0.244 0.000 1.007 111 V CB 1.499 33.472 31.823 0.250 0.000 1.045 111 V HN 2.552 nan 8.190 nan 0.000 0.432 112 A N 2.252 125.248 122.820 0.294 0.000 2.386 112 A HA 0.755 5.093 4.320 0.031 0.000 0.248 112 A C -0.540 177.246 177.584 0.338 0.000 1.082 112 A CA 0.228 52.425 52.037 0.267 0.000 0.789 112 A CB 0.028 19.119 19.000 0.153 0.000 1.025 112 A HN 2.079 nan 8.150 nan 0.000 0.490 113 Y N -1.014 119.333 120.300 0.079 0.000 2.562 113 Y HA 0.723 5.291 4.550 0.030 0.000 0.345 113 Y C -1.478 174.449 175.900 0.046 0.000 1.045 113 Y CA -1.611 56.544 58.100 0.091 0.000 1.028 113 Y CB 1.049 39.575 38.460 0.110 0.000 1.297 113 Y HN 0.503 nan 8.280 nan 0.000 0.463 114 L N 3.437 124.742 121.223 0.136 0.000 2.346 114 L HA 0.915 5.273 4.340 0.031 0.000 0.276 114 L C -0.391 176.503 176.870 0.039 0.000 1.006 114 L CA -1.381 53.450 54.840 -0.014 0.000 0.817 114 L CB 2.052 44.197 42.059 0.143 0.000 1.272 114 L HN 0.963 nan 8.230 nan 0.000 0.421 115 A N 2.868 125.567 122.820 -0.201 0.000 2.304 115 A HA 0.794 5.132 4.320 0.031 0.000 0.323 115 A C -1.071 176.345 177.584 -0.279 0.000 1.195 115 A CA -0.249 51.762 52.037 -0.042 0.000 0.826 115 A CB 0.346 19.351 19.000 0.008 0.000 1.184 115 A HN 0.546 nan 8.150 nan 0.000 0.496 116 F N 3.885 123.977 119.950 0.236 0.000 2.564 116 F HA 0.306 4.851 4.527 0.030 0.000 0.361 116 F C -2.138 173.838 175.800 0.293 0.000 1.161 116 F CA -2.297 55.880 58.000 0.295 0.000 1.198 116 F CB 1.461 40.628 39.000 0.279 0.000 1.424 116 F HN 0.344 nan 8.300 nan 0.000 0.517 117 P HA 0.051 nan 4.420 nan 0.000 0.268 117 P C 0.533 177.984 177.300 0.251 0.000 1.204 117 P CA 0.104 63.351 63.100 0.245 0.000 0.768 117 P CB 1.269 33.066 31.700 0.163 0.000 0.842 118 T N -1.943 112.739 114.554 0.214 0.000 3.132 118 T HA 0.224 4.592 4.350 0.031 0.000 0.274 118 T C 0.464 175.239 174.700 0.124 0.000 1.011 118 T CA -0.180 62.018 62.100 0.162 0.000 0.899 118 T CB -0.545 68.440 68.868 0.195 0.000 1.089 118 T HN 0.574 nan 8.240 nan 0.000 0.543 119 T N -1.934 112.696 114.554 0.126 0.000 2.896 119 T HA 0.479 4.848 4.350 0.031 0.000 0.297 119 T C 1.250 176.009 174.700 0.098 0.000 1.108 119 T CA 0.036 62.205 62.100 0.115 0.000 1.004 119 T CB 1.671 70.601 68.868 0.103 0.000 1.159 119 T HN 0.043 nan 8.240 nan 0.000 0.499 120 T N 0.120 114.717 114.554 0.071 0.000 2.821 120 T HA -0.080 4.288 4.350 0.031 0.000 0.267 120 T C 1.885 176.602 174.700 0.027 0.000 1.046 120 T CA 0.994 63.102 62.100 0.014 0.000 1.139 120 T CB -0.486 68.292 68.868 -0.150 0.000 0.871 120 T HN 0.396 nan 8.240 nan 0.000 0.454 121 L N 2.045 123.294 121.223 0.043 0.000 2.046 121 L HA 0.218 4.577 4.340 0.031 0.000 0.208 121 L C 2.837 179.754 176.870 0.079 0.000 1.077 121 L CA 1.782 56.661 54.840 0.066 0.000 0.747 121 L CB -1.339 40.774 42.059 0.090 0.000 0.896 121 L HN 0.348 nan 8.230 nan 0.000 0.432 122 A N -0.375 122.497 122.820 0.086 0.000 1.902 122 A HA -0.178 4.160 4.320 0.031 0.000 0.217 122 A C 2.275 179.916 177.584 0.095 0.000 1.181 122 A CA 2.074 54.168 52.037 0.095 0.000 0.623 122 A CB -0.837 18.228 19.000 0.109 0.000 0.818 122 A HN 0.520 nan 8.150 nan 0.000 0.443 123 I N -0.581 120.042 120.570 0.089 0.000 2.202 123 I HA -0.197 3.992 4.170 0.031 0.000 0.242 123 I C 2.280 178.443 176.117 0.077 0.000 1.091 123 I CA 1.190 62.540 61.300 0.083 0.000 1.368 123 I CB -0.280 37.769 38.000 0.080 0.000 1.058 123 I HN 0.151 nan 8.210 nan 0.000 0.410 124 V N 0.346 120.296 119.914 0.060 0.000 2.453 124 V HA -0.213 3.925 4.120 0.031 0.000 0.247 124 V C 1.495 177.654 176.094 0.109 0.000 1.048 124 V CA 1.869 64.197 62.300 0.046 0.000 1.049 124 V CB -0.488 31.303 31.823 -0.053 0.000 0.672 124 V HN 0.363 nan 8.190 nan 0.000 0.457 125 D N -0.605 119.860 120.400 0.108 0.000 2.422 125 D HA 0.246 4.905 4.640 0.031 0.000 0.218 125 D C 1.755 178.133 176.300 0.130 0.000 1.047 125 D CA 0.959 55.044 54.000 0.143 0.000 0.885 125 D CB 0.260 41.147 40.800 0.144 0.000 1.035 125 D HN 0.369 nan 8.370 nan 0.000 0.502 126 A N 0.241 123.129 122.820 0.113 0.000 2.348 126 A HA 0.119 4.458 4.320 0.031 0.000 0.224 126 A C 1.799 179.456 177.584 0.122 0.000 1.227 126 A CA 0.450 52.551 52.037 0.108 0.000 0.885 126 A CB -0.137 18.919 19.000 0.093 0.000 0.933 126 A HN 0.143 nan 8.150 nan 0.000 0.506 127 S N -1.012 114.766 115.700 0.129 0.000 2.522 127 S HA 0.225 4.713 4.470 0.031 0.000 0.227 127 S C 0.377 175.118 174.600 0.235 0.000 0.986 127 S CA 0.366 58.653 58.200 0.145 0.000 0.929 127 S CB -0.259 63.010 63.200 0.114 0.000 0.769 127 S HN 0.146 nan 8.310 nan 0.000 0.529 128 V N 0.176 120.222 119.914 0.220 0.000 2.789 128 V HA 0.747 4.885 4.120 0.031 0.000 0.311 128 V C 0.912 177.166 176.094 0.268 0.000 1.073 128 V CA -0.147 62.316 62.300 0.271 0.000 0.921 128 V CB 1.118 33.039 31.823 0.163 0.000 1.009 128 V HN 0.416 nan 8.190 nan 0.000 0.426 129 G N 2.232 111.265 108.800 0.388 0.000 2.278 129 G HA2 0.078 4.057 3.960 0.031 0.000 0.210 129 G HA3 0.078 4.057 3.960 0.031 0.000 0.210 129 G C 1.166 176.215 174.900 0.248 0.000 1.000 129 G CA 0.307 45.620 45.100 0.355 0.000 0.635 129 G HN 2.333 nan 8.290 nan 0.000 0.495 130 G N 0.290 109.110 108.800 0.034 0.000 2.187 130 G HA2 -0.325 3.654 3.960 0.031 0.000 0.261 130 G HA3 -0.325 3.654 3.960 0.031 0.000 0.261 130 G C 0.262 175.033 174.900 -0.215 0.000 1.000 130 G CA 1.363 46.184 45.100 -0.464 0.000 0.718 130 G HN 0.940 nan 8.290 nan 0.000 0.519 131 K N 1.387 121.738 120.400 -0.081 0.000 2.349 131 K HA 0.437 4.776 4.320 0.031 0.000 0.288 131 K C 0.718 177.209 176.600 -0.183 0.000 1.058 131 K CA 0.765 56.920 56.287 -0.220 0.000 0.953 131 K CB 0.610 33.036 32.500 -0.122 0.000 0.997 131 K HN 0.452 nan 8.250 nan 0.000 0.477 132 T N -0.717 113.684 114.554 -0.255 0.000 2.901 132 T HA 0.844 5.213 4.350 0.031 0.000 0.293 132 T C 0.042 174.566 174.700 -0.292 0.000 1.084 132 T CA -0.615 61.390 62.100 -0.159 0.000 1.008 132 T CB 2.323 71.175 68.868 -0.027 0.000 1.170 132 T HN 0.706 nan 8.240 nan 0.000 0.509 133 G N 0.345 108.964 108.800 -0.302 0.000 2.337 133 G HA2 0.466 4.444 3.960 0.031 0.000 0.298 133 G HA3 0.466 4.444 3.960 0.031 0.000 0.298 133 G C -1.484 173.150 174.900 -0.443 0.000 1.335 133 G CA -0.386 44.337 45.100 -0.628 0.000 0.875 133 G HN 1.508 nan 8.290 nan 0.000 0.579 134 I N -2.869 117.382 120.570 -0.531 0.000 3.466 134 I HA 0.737 4.925 4.170 0.031 0.000 0.311 134 I C -0.920 175.048 176.117 -0.248 0.000 1.155 134 I CA -1.495 59.624 61.300 -0.302 0.000 0.959 134 I CB 2.238 40.084 38.000 -0.257 0.000 1.332 134 I HN 0.419 nan 8.210 nan 0.000 0.483 135 N N 1.255 119.862 118.700 -0.156 0.000 2.459 135 N HA 0.716 5.474 4.740 0.031 0.000 0.288 135 N C -1.131 174.321 175.510 -0.097 0.000 1.186 135 N CA -0.472 52.507 53.050 -0.119 0.000 0.917 135 N CB 2.187 40.626 38.487 -0.080 0.000 1.219 135 N HN 0.513 nan 8.380 nan 0.000 0.525 136 L N 0.534 121.710 121.223 -0.077 0.000 2.309 136 L HA 0.405 4.763 4.340 0.031 0.000 0.261 136 L C -1.530 175.318 176.870 -0.038 0.000 1.021 136 L CA -1.882 52.924 54.840 -0.056 0.000 0.823 136 L CB 2.439 44.464 42.059 -0.058 0.000 1.366 136 L HN 0.219 nan 8.230 nan 0.000 0.423 137 P HA -0.140 nan 4.420 nan 0.000 0.218 137 P C 0.517 177.807 177.300 -0.018 0.000 1.148 137 P CA 1.052 64.141 63.100 -0.018 0.000 0.822 137 P CB 0.338 32.030 31.700 -0.012 0.000 0.784 138 E N -1.079 119.109 120.200 -0.021 0.000 2.482 138 E HA 0.287 4.655 4.350 0.031 0.000 0.196 138 E C 1.002 177.591 176.600 -0.018 0.000 1.047 138 E CA 0.394 56.783 56.400 -0.018 0.000 0.869 138 E CB -0.241 29.448 29.700 -0.020 0.000 0.836 138 E HN 0.184 nan 8.360 nan 0.000 0.520 139 G N -0.260 108.524 108.800 -0.026 0.000 2.358 139 G HA2 0.101 4.080 3.960 0.031 0.000 0.303 139 G HA3 0.101 4.080 3.960 0.031 0.000 0.303 139 G C -1.332 173.543 174.900 -0.042 0.000 1.537 139 G CA -1.155 43.931 45.100 -0.023 0.000 0.928 139 G HN -0.080 nan 8.290 nan 0.000 0.656 140 K N 1.060 121.437 120.400 -0.039 0.000 2.237 140 K HA 0.297 4.635 4.320 0.031 0.000 0.270 140 K C 0.330 176.881 176.600 -0.080 0.000 1.015 140 K CA -0.438 55.813 56.287 -0.061 0.000 0.949 140 K CB 0.372 32.839 32.500 -0.054 0.000 0.976 140 K HN 0.571 nan 8.250 nan 0.000 0.472 141 N N 1.796 120.423 118.700 -0.122 0.000 2.725 141 N HA -0.207 4.551 4.740 0.031 0.000 0.251 141 N C -0.041 175.370 175.510 -0.166 0.000 1.031 141 N CA 0.603 53.555 53.050 -0.163 0.000 0.720 141 N CB -1.106 37.301 38.487 -0.134 0.000 0.930 141 N HN 0.549 nan 8.380 nan 0.000 0.543 142 L N -1.197 119.925 121.223 -0.170 0.000 2.640 142 L HA 0.218 4.576 4.340 0.031 0.000 0.230 142 L C 0.297 177.048 176.870 -0.197 0.000 1.123 142 L CA 0.245 54.996 54.840 -0.148 0.000 0.900 142 L CB 0.608 42.605 42.059 -0.102 0.000 1.146 142 L HN -0.045 nan 8.230 nan 0.000 0.484 143 V N -0.493 119.237 119.914 -0.307 0.000 2.760 143 V HA 0.905 5.044 4.120 0.031 0.000 0.309 143 V C 0.150 175.789 176.094 -0.759 0.000 1.077 143 V CA -0.437 61.609 62.300 -0.423 0.000 0.910 143 V CB 1.631 33.211 31.823 -0.404 0.000 1.008 143 V HN 0.241 nan 8.190 nan 0.000 0.424 144 G N 2.337 110.666 108.800 -0.785 0.000 2.356 144 G HA2 0.862 4.841 3.960 0.031 0.000 0.281 144 G HA3 0.862 4.841 3.960 0.031 0.000 0.281 144 G C -1.389 173.313 174.900 -0.330 0.000 1.246 144 G CA 0.366 44.861 45.100 -1.007 0.000 0.889 144 G HN 1.602 nan 8.290 nan 0.000 0.486 145 A N -1.350 121.342 122.820 -0.214 0.000 2.605 145 A HA 0.710 5.048 4.320 0.031 0.000 0.294 145 A C -1.931 175.520 177.584 -0.222 0.000 1.062 145 A CA -0.659 51.343 52.037 -0.058 0.000 0.682 145 A CB 0.788 19.903 19.000 0.192 0.000 1.278 145 A HN 1.088 nan 8.150 nan 0.000 0.410 146 F N 1.735 121.687 119.950 0.004 0.000 2.390 146 F HA 0.545 5.091 4.527 0.031 0.000 0.361 146 F C 0.394 176.156 175.800 -0.063 0.000 1.124 146 F CA 0.642 58.570 58.000 -0.120 0.000 1.149 146 F CB 1.103 40.042 39.000 -0.101 0.000 1.160 146 F HN 0.681 nan 8.300 nan 0.000 0.501 147 H N 4.089 123.062 119.070 -0.162 0.000 3.181 147 H HA 0.389 4.963 4.556 0.030 0.000 0.331 147 H C -1.405 173.909 175.328 -0.024 0.000 0.988 147 H CA -1.321 54.729 56.048 0.005 0.000 1.449 147 H CB 0.572 30.403 29.762 0.114 0.000 1.749 147 H HN 0.333 nan 8.280 nan 0.000 0.501 148 F N 6.265 126.205 119.950 -0.018 0.000 2.384 148 F HA 0.365 4.911 4.527 0.032 0.000 0.338 148 F C -1.622 173.804 175.800 -0.622 0.000 1.103 148 F CA -1.825 56.053 58.000 -0.204 0.000 1.157 148 F CB 0.637 39.587 39.000 -0.084 0.000 1.167 148 F HN 0.412 nan 8.300 nan 0.000 0.529 149 P HA -0.002 nan 4.420 nan 0.000 0.274 149 P C -0.341 176.431 177.300 -0.879 0.000 1.237 149 P CA -0.307 61.966 63.100 -1.378 0.000 0.793 149 P CB 0.934 31.890 31.700 -1.240 0.000 0.977 150 Q N 0.086 119.543 119.800 -0.570 0.000 2.451 150 Q HA 0.213 4.571 4.340 0.031 0.000 0.206 150 Q C 0.262 176.190 176.000 -0.121 0.000 0.947 150 Q CA 0.328 55.997 55.803 -0.223 0.000 0.937 150 Q CB -0.003 28.681 28.738 -0.089 0.000 1.025 150 Q HN 0.755 nan 8.270 nan 0.000 0.511 151 G N -0.878 107.759 108.800 -0.272 0.000 2.429 151 G HA2 0.355 4.334 3.960 0.031 0.000 0.300 151 G HA3 0.355 4.334 3.960 0.031 0.000 0.300 151 G C -1.954 172.684 174.900 -0.437 0.000 1.598 151 G CA -0.667 44.303 45.100 -0.217 0.000 0.863 151 G HN -0.038 nan 8.290 nan 0.000 0.614 152 V N 1.300 120.864 119.914 -0.583 0.000 2.444 152 V HA 0.584 4.722 4.120 0.031 0.000 0.294 152 V C -1.290 174.350 176.094 -0.758 0.000 1.022 152 V CA -0.741 61.269 62.300 -0.482 0.000 0.850 152 V CB 1.352 33.074 31.823 -0.168 0.000 0.992 152 V HN 0.658 nan 8.190 nan 0.000 0.426 153 Y N 2.853 123.004 120.300 -0.248 0.000 2.447 153 Y HA 0.682 5.250 4.550 0.031 0.000 0.325 153 Y C 0.434 176.388 175.900 0.090 0.000 0.976 153 Y CA -0.617 57.434 58.100 -0.082 0.000 1.280 153 Y CB 1.828 40.216 38.460 -0.121 0.000 1.104 153 Y HN 0.675 nan 8.280 nan 0.000 0.486 154 A N 2.579 125.510 122.820 0.184 0.000 2.478 154 A HA 0.427 4.765 4.320 0.031 0.000 0.327 154 A C -0.234 177.466 177.584 0.193 0.000 1.431 154 A CA -0.622 51.529 52.037 0.190 0.000 1.014 154 A CB 0.051 19.121 19.000 0.117 0.000 1.143 154 A HN 0.607 nan 8.150 nan 0.000 0.532 155 E N 3.029 123.358 120.200 0.215 0.000 2.070 155 E HA 0.270 4.638 4.350 0.031 0.000 0.282 155 E C 0.530 177.120 176.600 -0.017 0.000 1.104 155 E CA -0.221 56.241 56.400 0.104 0.000 0.876 155 E CB 0.086 29.822 29.700 0.061 0.000 1.055 155 E HN 0.616 nan 8.360 nan 0.000 0.401 156 L N 4.048 125.291 121.223 0.033 0.000 2.265 156 L HA -0.121 4.237 4.340 0.031 0.000 0.215 156 L C 2.377 179.235 176.870 -0.020 0.000 1.117 156 L CA 0.988 55.848 54.840 0.033 0.000 0.782 156 L CB -0.343 41.757 42.059 0.069 0.000 0.914 156 L HN 0.571 nan 8.230 nan 0.000 0.441 157 R N 0.916 121.379 120.500 -0.061 0.000 2.120 157 R HA -0.172 4.187 4.340 0.031 0.000 0.234 157 R C 2.243 178.449 176.300 -0.157 0.000 1.123 157 R CA 1.351 57.399 56.100 -0.087 0.000 0.975 157 R CB -0.168 30.087 30.300 -0.075 0.000 0.866 157 R HN 0.331 nan 8.270 nan 0.000 0.446 158 A N 0.770 123.407 122.820 -0.306 0.000 2.125 158 A HA -0.056 4.283 4.320 0.031 0.000 0.219 158 A C 1.992 179.498 177.584 -0.130 0.000 1.156 158 A CA 0.841 52.661 52.037 -0.362 0.000 0.671 158 A CB -0.263 18.308 19.000 -0.713 0.000 0.794 158 A HN 0.354 nan 8.150 nan 0.000 0.459 159 L N -1.611 119.581 121.223 -0.051 0.000 2.418 159 L HA -0.026 4.332 4.340 0.031 0.000 0.218 159 L C 2.114 178.989 176.870 0.008 0.000 1.125 159 L CA 0.463 55.332 54.840 0.048 0.000 0.835 159 L CB -0.223 41.927 42.059 0.152 0.000 0.953 159 L HN 0.104 nan 8.230 nan 0.000 0.454 160 K N -0.316 120.061 120.400 -0.038 0.000 2.152 160 K HA -0.140 4.198 4.320 0.031 0.000 0.206 160 K C 1.976 178.539 176.600 -0.061 0.000 1.048 160 K CA 1.252 57.499 56.287 -0.065 0.000 0.933 160 K CB -0.605 31.861 32.500 -0.056 0.000 0.721 160 K HN -0.002 nan 8.250 nan 0.000 0.447 161 T N 0.042 114.575 114.554 -0.036 0.000 3.144 161 T HA 0.128 4.496 4.350 0.031 0.000 0.249 161 T C -0.174 174.525 174.700 -0.002 0.000 1.089 161 T CA -0.332 61.756 62.100 -0.021 0.000 0.989 161 T CB -0.187 68.676 68.868 -0.008 0.000 0.992 161 T HN -0.101 nan 8.240 nan 0.000 0.540 162 L N 3.356 124.586 121.223 0.011 0.000 2.367 162 L HA 0.421 4.780 4.340 0.031 0.000 0.275 162 L C -2.250 174.645 176.870 0.041 0.000 1.129 162 L CA -2.021 52.854 54.840 0.058 0.000 0.839 162 L CB 0.725 42.869 42.059 0.142 0.000 1.133 162 L HN -0.024 nan 8.230 nan 0.000 0.453 163 P HA 0.005 nan 4.420 nan 0.000 0.265 163 P C 0.601 177.937 177.300 0.059 0.000 1.193 163 P CA -0.236 62.882 63.100 0.030 0.000 0.765 163 P CB 0.628 32.346 31.700 0.030 0.000 0.823 164 L N 6.718 127.951 121.223 0.017 0.000 2.013 164 L HA -0.170 4.189 4.340 0.031 0.000 0.212 164 L C -0.726 176.186 176.870 0.069 0.000 1.073 164 L CA 2.809 57.672 54.840 0.038 0.000 0.753 164 L CB -1.885 40.148 42.059 -0.042 0.000 0.890 164 L HN 0.511 nan 8.230 nan 0.000 0.432 165 P HA -0.182 nan 4.420 nan 0.000 0.215 165 P C 1.720 179.033 177.300 0.022 0.000 1.157 165 P CA 2.405 65.490 63.100 -0.024 0.000 0.874 165 P CB -0.337 31.348 31.700 -0.026 0.000 0.790 166 T N -3.248 111.342 114.554 0.061 0.000 2.746 166 T HA -0.214 4.154 4.350 0.031 0.000 0.267 166 T C 1.733 176.501 174.700 0.114 0.000 1.039 166 T CA 0.927 63.075 62.100 0.079 0.000 1.142 166 T CB -1.599 67.321 68.868 0.086 0.000 0.866 166 T HN 0.012 nan 8.240 nan 0.000 0.444 167 F N 2.419 122.380 119.950 0.017 0.000 2.126 167 F HA -0.003 4.544 4.527 0.033 0.000 0.299 167 F C 2.355 178.200 175.800 0.074 0.000 1.096 167 F CA 1.453 59.479 58.000 0.044 0.000 1.255 167 F CB -0.177 38.842 39.000 0.032 0.000 0.997 167 F HN 0.038 nan 8.300 nan 0.000 0.479 168 K N 0.104 120.541 120.400 0.062 0.000 2.217 168 K HA -0.146 4.192 4.320 0.031 0.000 0.202 168 K C 1.936 178.536 176.600 -0.001 0.000 1.051 168 K CA 1.389 57.673 56.287 -0.006 0.000 0.952 168 K CB -0.251 32.121 32.500 -0.213 0.000 0.736 168 K HN 0.420 nan 8.250 nan 0.000 0.453 169 E N 0.154 120.347 120.200 -0.011 0.000 2.097 169 E HA -0.180 4.188 4.350 0.031 0.000 0.196 169 E C 2.129 178.742 176.600 0.022 0.000 1.000 169 E CA 1.245 57.652 56.400 0.012 0.000 0.804 169 E CB -0.167 29.553 29.700 0.034 0.000 0.740 169 E HN 0.459 nan 8.360 nan 0.000 0.454 170 G N 0.795 109.587 108.800 -0.014 0.000 2.443 170 G HA2 -0.192 3.787 3.960 0.031 0.000 0.219 170 G HA3 -0.192 3.787 3.960 0.031 0.000 0.219 170 G C 1.522 176.421 174.900 -0.002 0.000 1.131 170 G CA 0.221 45.312 45.100 -0.014 0.000 0.775 170 G HN 0.098 nan 8.290 nan 0.000 0.547 171 L N 0.302 121.525 121.223 0.000 0.000 2.217 171 L HA -0.021 4.338 4.340 0.031 0.000 0.211 171 L C 2.856 179.844 176.870 0.197 0.000 1.107 171 L CA 0.150 55.068 54.840 0.130 0.000 0.783 171 L CB -0.316 41.826 42.059 0.138 0.000 0.919 171 L HN 0.072 nan 8.230 nan 0.000 0.442 172 V N -0.262 119.744 119.914 0.154 0.000 2.343 172 V HA -0.217 3.922 4.120 0.031 0.000 0.247 172 V C 2.480 178.661 176.094 0.145 0.000 1.051 172 V CA 1.535 63.918 62.300 0.139 0.000 1.036 172 V CB -0.388 31.465 31.823 0.050 0.000 0.654 172 V HN 0.432 nan 8.190 nan 0.000 0.451 173 E N 0.316 120.554 120.200 0.064 0.000 2.150 173 E HA -0.136 4.233 4.350 0.031 0.000 0.193 173 E C 2.340 178.817 176.600 -0.205 0.000 0.985 173 E CA 1.328 57.720 56.400 -0.014 0.000 0.814 173 E CB -0.364 29.317 29.700 -0.031 0.000 0.752 173 E HN 0.587 nan 8.360 nan 0.000 0.466 174 A N 0.957 123.704 122.820 -0.122 0.000 1.898 174 A HA -0.162 4.176 4.320 0.031 0.000 0.216 174 A C 2.054 179.650 177.584 0.019 0.000 1.181 174 A CA 1.059 52.993 52.037 -0.171 0.000 0.620 174 A CB -0.827 18.160 19.000 -0.022 0.000 0.819 174 A HN 0.277 nan 8.150 nan 0.000 0.442 175 F N 0.736 120.705 119.950 0.032 0.000 2.126 175 F HA -0.191 4.357 4.527 0.035 0.000 0.299 175 F C 2.247 178.089 175.800 0.070 0.000 1.096 175 F CA 2.311 60.350 58.000 0.065 0.000 1.255 175 F CB -0.085 38.954 39.000 0.065 0.000 0.997 175 F HN 0.206 nan 8.300 nan 0.000 0.479 176 K N -0.449 120.135 120.400 0.308 0.000 2.063 176 K HA -0.256 4.083 4.320 0.031 0.000 0.208 176 K C 2.054 178.776 176.600 0.204 0.000 1.048 176 K CA 2.137 58.582 56.287 0.263 0.000 0.928 176 K CB -0.571 32.103 32.500 0.290 0.000 0.713 176 K HN 0.513 nan 8.250 nan 0.000 0.442 177 H N -1.428 117.659 119.070 0.028 0.000 2.387 177 H HA -0.088 4.488 4.556 0.033 0.000 0.299 177 H C 2.063 177.336 175.328 -0.093 0.000 1.090 177 H CA 0.532 56.562 56.048 -0.030 0.000 1.332 177 H CB 0.025 29.756 29.762 -0.052 0.000 1.386 177 H HN 0.453 nan 8.280 nan 0.000 0.516 178 G N 0.922 109.704 108.800 -0.030 0.000 2.418 178 G HA2 -0.208 3.771 3.960 0.031 0.000 0.217 178 G HA3 -0.208 3.771 3.960 0.031 0.000 0.217 178 G C 1.680 176.479 174.900 -0.168 0.000 1.158 178 G CA 0.489 45.495 45.100 -0.157 0.000 0.771 178 G HN 0.223 nan 8.290 nan 0.000 0.545 179 L N -0.067 121.040 121.223 -0.194 0.000 2.141 179 L HA 0.035 4.393 4.340 0.031 0.000 0.209 179 L C 2.819 179.668 176.870 -0.035 0.000 1.094 179 L CA 0.497 55.266 54.840 -0.119 0.000 0.763 179 L CB -0.318 41.702 42.059 -0.065 0.000 0.908 179 L HN 0.213 nan 8.230 nan 0.000 0.437 180 I N -0.032 120.534 120.570 -0.005 0.000 2.202 180 I HA -0.221 3.968 4.170 0.031 0.000 0.242 180 I C 2.557 178.657 176.117 -0.027 0.000 1.091 180 I CA 1.322 62.622 61.300 0.000 0.000 1.368 180 I CB -0.284 37.718 38.000 0.004 0.000 1.058 180 I HN 0.158 nan 8.210 nan 0.000 0.410 181 A N -0.019 122.774 122.820 -0.045 0.000 2.178 181 A HA 0.326 4.665 4.320 0.031 0.000 0.211 181 A C 1.742 179.296 177.584 -0.050 0.000 1.157 181 A CA 0.705 52.710 52.037 -0.053 0.000 0.780 181 A CB -0.410 18.550 19.000 -0.066 0.000 0.828 181 A HN 0.552 nan 8.150 nan 0.000 0.476 182 G N -0.086 108.680 108.800 -0.056 0.000 2.182 182 G HA2 -0.210 3.768 3.960 0.031 0.000 0.248 182 G HA3 -0.210 3.768 3.960 0.031 0.000 0.248 182 G C -0.312 174.552 174.900 -0.060 0.000 1.042 182 G CA 0.298 45.364 45.100 -0.055 0.000 0.775 182 G HN 0.510 nan 8.290 nan 0.000 0.501 183 D N 0.198 120.553 120.400 -0.076 0.000 2.412 183 D HA 0.372 5.030 4.640 0.031 0.000 0.224 183 D C 1.459 177.710 176.300 -0.080 0.000 1.093 183 D CA -0.513 53.444 54.000 -0.071 0.000 0.850 183 D CB 0.503 41.258 40.800 -0.076 0.000 1.046 183 D HN 0.477 nan 8.370 nan 0.000 0.507 184 E N 2.095 122.261 120.200 -0.057 0.000 2.153 184 E HA -0.185 4.183 4.350 0.031 0.000 0.194 184 E C 1.731 178.320 176.600 -0.019 0.000 0.988 184 E CA 0.903 57.274 56.400 -0.049 0.000 0.811 184 E CB 0.178 29.861 29.700 -0.027 0.000 0.746 184 E HN 0.556 nan 8.360 nan 0.000 0.466 185 A N 1.190 124.009 122.820 -0.002 0.000 1.972 185 A HA -0.135 4.204 4.320 0.031 0.000 0.219 185 A C 2.086 179.751 177.584 0.135 0.000 1.169 185 A CA 0.952 53.021 52.037 0.055 0.000 0.635 185 A CB -0.449 18.577 19.000 0.042 0.000 0.810 185 A HN 0.163 nan 8.150 nan 0.000 0.446 186 L N -0.542 120.697 121.223 0.026 0.000 2.552 186 L HA 0.043 4.401 4.340 0.031 0.000 0.227 186 L C 1.647 178.591 176.870 0.124 0.000 1.146 186 L CA 0.162 55.017 54.840 0.026 0.000 0.858 186 L CB -0.180 41.772 42.059 -0.178 0.000 0.969 186 L HN 0.380 nan 8.230 nan 0.000 0.451 187 L N -0.730 120.500 121.223 0.012 0.000 2.529 187 L HA 0.033 4.391 4.340 0.031 0.000 0.223 187 L C 1.214 178.173 176.870 0.148 0.000 1.113 187 L CA 0.255 55.084 54.840 -0.017 0.000 0.861 187 L CB -0.070 41.888 42.059 -0.169 0.000 1.012 187 L HN 0.094 nan 8.230 nan 0.000 0.461 188 K N 1.632 122.088 120.400 0.093 0.000 2.206 188 K HA 0.172 4.511 4.320 0.031 0.000 0.268 188 K C 0.688 177.168 176.600 -0.199 0.000 1.111 188 K CA -0.162 56.106 56.287 -0.032 0.000 0.955 188 K CB 0.800 33.294 32.500 -0.010 0.000 1.406 188 K HN 0.050 nan 8.250 nan 0.000 0.427 189 V N 0.377 120.051 119.914 -0.400 0.000 3.455 189 V HA 0.073 4.211 4.120 0.031 0.000 0.250 189 V C 1.368 176.895 176.094 -0.945 0.000 1.230 189 V CA 0.182 62.036 62.300 -0.743 0.000 1.105 189 V CB -0.032 31.288 31.823 -0.838 0.000 0.850 189 V HN 0.607 nan 8.190 nan 0.000 0.461 190 E N 2.573 122.146 120.200 -1.045 0.000 2.253 190 E HA -0.272 4.096 4.350 0.031 0.000 0.202 190 E C 1.436 177.912 176.600 -0.208 0.000 1.014 190 E CA 1.916 57.761 56.400 -0.926 0.000 0.823 190 E CB -0.247 29.186 29.700 -0.446 0.000 0.736 190 E HN 0.951 nan 8.360 nan 0.000 0.478 191 D N -0.121 120.176 120.400 -0.171 0.000 2.369 191 D HA -0.011 4.648 4.640 0.031 0.000 0.211 191 D C 0.312 176.614 176.300 0.003 0.000 1.077 191 D CA -0.067 53.913 54.000 -0.033 0.000 0.842 191 D CB 0.100 40.868 40.800 -0.053 0.000 0.947 191 D HN 0.117 nan 8.370 nan 0.000 0.509 192 L N 1.648 122.868 121.223 -0.004 0.000 2.331 192 L HA 0.321 4.679 4.340 0.031 0.000 0.278 192 L C 0.752 177.792 176.870 0.284 0.000 1.106 192 L CA -0.078 54.812 54.840 0.083 0.000 0.824 192 L CB 1.398 43.420 42.059 -0.062 0.000 1.142 192 L HN 0.031 nan 8.230 nan 0.000 0.443 193 T N -0.830 113.804 114.554 0.132 0.000 2.865 193 T HA 0.425 4.794 4.350 0.031 0.000 0.294 193 T C -2.382 172.087 174.700 -0.386 0.000 1.119 193 T CA -1.861 60.128 62.100 -0.184 0.000 1.007 193 T CB 2.068 70.851 68.868 -0.142 0.000 1.225 193 T HN 0.168 nan 8.240 nan 0.000 0.515 194 P HA -0.069 nan 4.420 nan 0.000 0.221 194 P C 1.137 178.352 177.300 -0.143 0.000 1.145 194 P CA 0.954 63.759 63.100 -0.492 0.000 0.795 194 P CB 0.071 31.474 31.700 -0.495 0.000 0.775 195 Q N -1.962 117.761 119.800 -0.127 0.000 2.282 195 Q HA 0.181 4.540 4.340 0.031 0.000 0.206 195 Q C 0.213 176.205 176.000 -0.013 0.000 0.878 195 Q CA 0.222 55.993 55.803 -0.052 0.000 0.944 195 Q CB -0.356 28.347 28.738 -0.058 0.000 1.100 195 Q HN 0.086 nan 8.270 nan 0.000 0.509 196 S N 5.319 121.021 115.700 0.003 0.000 2.509 196 S HA 0.068 4.556 4.470 0.031 0.000 0.287 196 S C -1.366 173.260 174.600 0.043 0.000 1.248 196 S CA -0.669 57.547 58.200 0.025 0.000 1.089 196 S CB 0.728 63.952 63.200 0.040 0.000 0.900 196 S HN 0.218 nan 8.310 nan 0.000 0.496 197 P HA -0.106 nan 4.420 nan 0.000 0.228 197 P C 0.997 178.330 177.300 0.055 0.000 1.151 197 P CA 0.654 63.779 63.100 0.041 0.000 0.770 197 P CB 0.256 31.973 31.700 0.029 0.000 0.786 198 R N -0.474 120.060 120.500 0.056 0.000 2.200 198 R HA 0.024 4.382 4.340 0.031 0.000 0.208 198 R C 2.245 178.615 176.300 0.116 0.000 1.033 198 R CA 0.075 56.217 56.100 0.071 0.000 1.000 198 R CB -0.672 29.654 30.300 0.042 0.000 0.906 198 R HN 0.011 nan 8.270 nan 0.000 0.462 199 L N 1.908 123.203 121.223 0.120 0.000 2.043 199 L HA -0.236 4.123 4.340 0.031 0.000 0.212 199 L C 2.152 179.149 176.870 0.211 0.000 1.075 199 L CA 2.193 57.143 54.840 0.185 0.000 0.752 199 L CB -0.573 41.607 42.059 0.202 0.000 0.891 199 L HN 0.293 nan 8.230 nan 0.000 0.432 200 E N -0.670 119.619 120.200 0.149 0.000 2.049 200 E HA -0.305 4.064 4.350 0.031 0.000 0.198 200 E C 2.036 178.707 176.600 0.119 0.000 1.007 200 E CA 1.591 58.065 56.400 0.124 0.000 0.809 200 E CB -0.284 29.472 29.700 0.092 0.000 0.749 200 E HN 0.604 nan 8.360 nan 0.000 0.450 201 A N 0.176 123.067 122.820 0.119 0.000 1.930 201 A HA -0.133 4.206 4.320 0.031 0.000 0.217 201 A C 2.001 179.654 177.584 0.115 0.000 1.175 201 A CA 1.190 53.285 52.037 0.097 0.000 0.627 201 A CB -0.826 18.227 19.000 0.087 0.000 0.815 201 A HN 0.523 nan 8.150 nan 0.000 0.443 202 F N 0.681 120.648 119.950 0.028 0.000 2.075 202 F HA -0.146 4.397 4.527 0.026 0.000 0.297 202 F C 1.949 177.763 175.800 0.022 0.000 1.113 202 F CA 1.837 59.849 58.000 0.021 0.000 1.218 202 F CB -0.302 38.711 39.000 0.022 0.000 0.984 202 F HN 0.137 nan 8.300 nan 0.000 0.472 203 L N -0.144 121.171 121.223 0.153 0.000 2.046 203 L HA -0.220 4.138 4.340 0.031 0.000 0.208 203 L C 2.777 179.632 176.870 -0.025 0.000 1.077 203 L CA 1.194 56.062 54.840 0.047 0.000 0.747 203 L CB -1.260 40.876 42.059 0.127 0.000 0.896 203 L HN 0.271 nan 8.230 nan 0.000 0.432 204 A N 0.076 122.897 122.820 0.001 0.000 1.902 204 A HA -0.245 4.094 4.320 0.031 0.000 0.217 204 A C 2.445 179.997 177.584 -0.052 0.000 1.181 204 A CA 1.745 53.775 52.037 -0.012 0.000 0.623 204 A CB -0.581 18.423 19.000 0.006 0.000 0.818 204 A HN 0.356 nan 8.150 nan 0.000 0.443 205 R N -0.359 120.084 120.500 -0.094 0.000 2.081 205 R HA -0.106 4.253 4.340 0.031 0.000 0.235 205 R C 2.252 178.467 176.300 -0.142 0.000 1.131 205 R CA 1.467 57.491 56.100 -0.126 0.000 0.960 205 R CB -0.389 29.810 30.300 -0.168 0.000 0.856 205 R HN 0.437 nan 8.270 nan 0.000 0.436 206 A N 0.234 122.927 122.820 -0.211 0.000 1.898 206 A HA -0.082 4.257 4.320 0.031 0.000 0.216 206 A C 2.254 179.915 177.584 0.128 0.000 1.181 206 A CA 1.477 53.464 52.037 -0.083 0.000 0.620 206 A CB -0.506 18.351 19.000 -0.239 0.000 0.819 206 A HN 0.222 nan 8.150 nan 0.000 0.442 207 V N 0.000 119.939 119.914 0.041 0.000 2.343 207 V HA -0.261 3.878 4.120 0.031 0.000 0.247 207 V C 3.056 179.155 176.094 0.008 0.000 1.051 207 V CA 1.907 64.244 62.300 0.061 0.000 1.036 207 V CB -1.265 30.575 31.823 0.028 0.000 0.654 207 V HN 0.610 nan 8.190 nan 0.000 0.451 208 A N -0.243 122.560 122.820 -0.028 0.000 1.978 208 A HA -0.178 4.160 4.320 0.031 0.000 0.220 208 A C 2.382 179.919 177.584 -0.079 0.000 1.170 208 A CA 2.105 54.108 52.037 -0.056 0.000 0.636 208 A CB -0.660 18.305 19.000 -0.058 0.000 0.810 208 A HN 0.366 nan 8.150 nan 0.000 0.448 209 V N -0.075 119.785 119.914 -0.091 0.000 2.343 209 V HA -0.257 3.882 4.120 0.031 0.000 0.247 209 V C 2.513 178.466 176.094 -0.235 0.000 1.051 209 V CA 2.387 64.589 62.300 -0.163 0.000 1.036 209 V CB -0.587 31.118 31.823 -0.197 0.000 0.654 209 V HN 0.689 nan 8.190 nan 0.000 0.451 210 K N -0.158 120.082 120.400 -0.267 0.000 2.103 210 K HA -0.110 4.228 4.320 0.031 0.000 0.204 210 K C 2.065 178.607 176.600 -0.097 0.000 1.052 210 K CA 1.145 57.304 56.287 -0.214 0.000 0.945 210 K CB -0.080 32.363 32.500 -0.095 0.000 0.722 210 K HN 0.309 nan 8.250 nan 0.000 0.443 211 V N 1.218 121.086 119.914 -0.077 0.000 2.287 211 V HA -0.282 3.857 4.120 0.031 0.000 0.248 211 V C 2.430 178.474 176.094 -0.084 0.000 1.053 211 V CA 2.010 64.263 62.300 -0.078 0.000 1.027 211 V CB -0.528 31.238 31.823 -0.094 0.000 0.646 211 V HN 0.355 nan 8.190 nan 0.000 0.447 212 R N -0.333 120.113 120.500 -0.090 0.000 2.113 212 R HA -0.176 4.182 4.340 0.031 0.000 0.231 212 R C 2.254 178.509 176.300 -0.076 0.000 1.129 212 R CA 2.183 58.234 56.100 -0.082 0.000 0.915 212 R CB -0.742 29.507 30.300 -0.083 0.000 0.837 212 R HN 0.378 nan 8.270 nan 0.000 0.430 213 V N 0.572 120.434 119.914 -0.087 0.000 2.324 213 V HA -0.309 3.829 4.120 0.031 0.000 0.250 213 V C 2.460 178.521 176.094 -0.054 0.000 1.060 213 V CA 2.361 64.617 62.300 -0.073 0.000 1.042 213 V CB -0.956 30.812 31.823 -0.091 0.000 0.650 213 V HN 0.718 nan 8.190 nan 0.000 0.450 214 T N -2.031 112.494 114.554 -0.048 0.000 2.857 214 T HA -0.163 4.205 4.350 0.031 0.000 0.266 214 T C 1.632 176.310 174.700 -0.036 0.000 1.048 214 T CA 1.483 63.569 62.100 -0.023 0.000 1.139 214 T CB -0.330 68.545 68.868 0.011 0.000 0.874 214 T HN 0.583 nan 8.240 nan 0.000 0.455 215 E N 0.989 121.156 120.200 -0.055 0.000 2.285 215 E HA -0.023 4.345 4.350 0.031 0.000 0.194 215 E C 2.189 178.755 176.600 -0.057 0.000 0.997 215 E CA 0.735 57.095 56.400 -0.067 0.000 0.845 215 E CB 0.021 29.670 29.700 -0.084 0.000 0.782 215 E HN 0.685 nan 8.360 nan 0.000 0.491 216 E N 0.418 120.588 120.200 -0.051 0.000 2.318 216 E HA -0.072 4.297 4.350 0.031 0.000 0.193 216 E C 0.153 176.731 176.600 -0.038 0.000 0.998 216 E CA 0.387 56.761 56.400 -0.044 0.000 0.859 216 E CB 0.380 30.054 29.700 -0.043 0.000 0.812 216 E HN -0.034 nan 8.360 nan 0.000 0.492 217 D N -0.507 119.871 120.400 -0.037 0.000 2.552 217 D HA 0.134 4.792 4.640 0.031 0.000 0.285 217 D C -2.213 174.067 176.300 -0.032 0.000 1.206 217 D CA -2.165 51.816 54.000 -0.032 0.000 0.826 217 D CB 0.915 41.698 40.800 -0.028 0.000 1.179 217 D HN -0.215 nan 8.370 nan 0.000 0.508 218 P HA -0.077 nan 4.420 nan 0.000 0.215 218 P C 1.494 178.765 177.300 -0.048 0.000 1.157 218 P CA 0.655 63.730 63.100 -0.041 0.000 0.868 218 P CB 0.399 32.072 31.700 -0.045 0.000 0.788 219 L N -1.173 120.023 121.223 -0.045 0.000 2.610 219 L HA 0.035 4.393 4.340 0.031 0.000 0.232 219 L C 0.628 177.473 176.870 -0.043 0.000 1.149 219 L CA 0.375 55.187 54.840 -0.047 0.000 0.872 219 L CB -0.768 41.267 42.059 -0.039 0.000 0.992 219 L HN 0.050 nan 8.230 nan 0.000 0.447 220 E N 0.441 120.620 120.200 -0.036 0.000 2.246 220 E HA -0.239 4.130 4.350 0.031 0.000 0.211 220 E C 0.157 176.738 176.600 -0.031 0.000 1.278 220 E CA 0.085 56.468 56.400 -0.030 0.000 0.694 220 E CB -0.311 29.373 29.700 -0.027 0.000 1.166 220 E HN 0.218 nan 8.360 nan 0.000 0.370 221 K N -0.732 119.651 120.400 -0.028 0.000 2.374 221 K HA 0.244 4.583 4.320 0.031 0.000 0.202 221 K C 0.699 177.287 176.600 -0.018 0.000 1.040 221 K CA 0.772 57.042 56.287 -0.028 0.000 1.085 221 K CB 1.467 33.952 32.500 -0.026 0.000 0.873 221 K HN 0.365 nan 8.250 nan 0.000 0.539 222 G N 0.372 109.162 108.800 -0.016 0.000 3.418 222 G HA2 0.050 4.029 3.960 0.031 0.000 0.179 222 G HA3 0.050 4.029 3.960 0.031 0.000 0.179 222 G C 0.588 175.484 174.900 -0.007 0.000 1.212 222 G CA -0.288 44.807 45.100 -0.008 0.000 0.935 222 G HN -0.152 nan 8.290 nan 0.000 0.716 223 K N 0.157 120.550 120.400 -0.011 0.000 2.189 223 K HA -0.107 4.231 4.320 0.031 0.000 0.207 223 K C 2.374 178.963 176.600 -0.018 0.000 1.046 223 K CA 1.774 58.052 56.287 -0.015 0.000 0.928 223 K CB -0.197 32.287 32.500 -0.025 0.000 0.720 223 K HN 0.349 nan 8.250 nan 0.000 0.458 224 R N 0.580 121.068 120.500 -0.020 0.000 2.120 224 R HA -0.114 4.245 4.340 0.031 0.000 0.234 224 R C 1.852 178.144 176.300 -0.012 0.000 1.123 224 R CA 1.529 57.617 56.100 -0.019 0.000 0.975 224 R CB -0.061 30.229 30.300 -0.017 0.000 0.866 224 R HN 0.227 nan 8.270 nan 0.000 0.446 225 R N 0.449 120.944 120.500 -0.007 0.000 2.280 225 R HA -0.066 4.293 4.340 0.031 0.000 0.207 225 R C 1.779 178.088 176.300 0.014 0.000 1.043 225 R CA 0.794 56.893 56.100 -0.002 0.000 1.006 225 R CB -0.442 29.857 30.300 -0.002 0.000 0.885 225 R HN 0.313 nan 8.270 nan 0.000 0.467 226 L N 1.011 122.245 121.223 0.017 0.000 2.362 226 L HA -0.037 4.321 4.340 0.031 0.000 0.219 226 L C 2.166 179.061 176.870 0.041 0.000 1.134 226 L CA 0.662 55.525 54.840 0.037 0.000 0.807 226 L CB -0.402 41.672 42.059 0.026 0.000 0.927 226 L HN 0.139 nan 8.230 nan 0.000 0.447 227 L N -0.104 121.125 121.223 0.010 0.000 2.450 227 L HA -0.150 4.208 4.340 0.031 0.000 0.224 227 L C 1.426 178.262 176.870 -0.057 0.000 1.149 227 L CA 0.570 55.413 54.840 0.005 0.000 0.816 227 L CB -0.455 41.597 42.059 -0.012 0.000 0.932 227 L HN 0.373 nan 8.230 nan 0.000 0.449 228 N N 0.450 119.123 118.700 -0.046 0.000 2.314 228 N HA 0.052 4.811 4.740 0.031 0.000 0.200 228 N C 0.317 175.928 175.510 0.169 0.000 1.135 228 N CA -0.086 52.916 53.050 -0.081 0.000 0.835 228 N CB 0.121 38.589 38.487 -0.032 0.000 0.989 228 N HN 0.120 nan 8.380 nan 0.000 0.478 229 L N 0.807 122.157 121.223 0.211 0.000 2.628 229 L HA 0.166 4.525 4.340 0.031 0.000 0.274 229 L C 1.309 178.417 176.870 0.397 0.000 1.209 229 L CA 0.875 55.881 54.840 0.277 0.000 0.930 229 L CB -0.283 41.912 42.059 0.228 0.000 1.183 229 L HN 0.423 nan 8.230 nan 0.000 0.492 230 G N 3.135 112.139 108.800 0.341 0.000 2.205 230 G HA2 -0.367 3.611 3.960 0.031 0.000 0.261 230 G HA3 -0.367 3.611 3.960 0.031 0.000 0.261 230 G C 0.864 175.873 174.900 0.182 0.000 0.980 230 G CA 0.766 46.033 45.100 0.278 0.000 0.632 230 G HN 0.832 nan 8.290 nan 0.000 0.533 231 H N 0.205 119.353 119.070 0.130 0.000 2.535 231 H HA 0.212 4.803 4.556 0.060 0.000 0.273 231 H C 2.673 178.038 175.328 0.062 0.000 0.983 231 H CA 1.674 57.791 56.048 0.114 0.000 1.238 231 H CB -0.005 29.842 29.762 0.140 0.000 1.412 231 H HN 0.417 nan 8.280 nan 0.000 0.562 232 T N 0.621 115.219 114.554 0.073 0.000 2.668 232 T HA -0.123 4.246 4.350 0.031 0.000 0.262 232 T C 2.007 176.649 174.700 -0.097 0.000 1.045 232 T CA 1.247 63.242 62.100 -0.176 0.000 1.152 232 T CB -0.337 68.121 68.868 -0.682 0.000 0.864 232 T HN 0.166 nan 8.240 nan 0.000 0.419 233 L N 1.093 122.330 121.223 0.024 0.000 2.156 233 L HA 0.230 4.588 4.340 0.031 0.000 0.208 233 L C 2.478 179.327 176.870 -0.034 0.000 1.095 233 L CA 1.585 56.405 54.840 -0.032 0.000 0.770 233 L CB -1.005 40.987 42.059 -0.111 0.000 0.914 233 L HN 0.289 nan 8.230 nan 0.000 0.439 234 G N -1.519 107.298 108.800 0.028 0.000 2.459 234 G HA2 -0.392 3.586 3.960 0.031 0.000 0.217 234 G HA3 -0.392 3.586 3.960 0.031 0.000 0.217 234 G C 1.550 176.459 174.900 0.015 0.000 1.183 234 G CA 1.139 46.242 45.100 0.005 0.000 0.776 234 G HN 0.625 nan 8.290 nan 0.000 0.552 235 H N 0.713 119.766 119.070 -0.029 0.000 2.353 235 H HA 0.116 4.711 4.556 0.065 0.000 0.300 235 H C 2.757 177.998 175.328 -0.146 0.000 1.090 235 H CA 1.577 57.607 56.048 -0.030 0.000 1.327 235 H CB -0.061 29.709 29.762 0.013 0.000 1.383 235 H HN 0.322 nan 8.280 nan 0.000 0.508 236 A N 0.685 123.517 122.820 0.020 0.000 1.908 236 A HA -0.158 4.180 4.320 0.031 0.000 0.218 236 A C 2.441 179.816 177.584 -0.348 0.000 1.181 236 A CA 1.622 53.523 52.037 -0.227 0.000 0.627 236 A CB -0.843 18.068 19.000 -0.147 0.000 0.818 236 A HN 0.496 nan 8.150 nan 0.000 0.445 237 L N -0.969 120.134 121.223 -0.200 0.000 2.093 237 L HA -0.186 4.173 4.340 0.031 0.000 0.208 237 L C 2.645 179.406 176.870 -0.182 0.000 1.085 237 L CA 1.541 56.279 54.840 -0.170 0.000 0.755 237 L CB -0.532 41.472 42.059 -0.090 0.000 0.904 237 L HN 0.499 nan 8.230 nan 0.000 0.435 238 E N 0.280 120.370 120.200 -0.184 0.000 2.028 238 E HA -0.150 4.219 4.350 0.031 0.000 0.190 238 E C 2.103 178.559 176.600 -0.239 0.000 0.984 238 E CA 1.063 57.350 56.400 -0.187 0.000 0.800 238 E CB -0.183 29.396 29.700 -0.203 0.000 0.758 238 E HN 0.430 nan 8.360 nan 0.000 0.448 239 A N 1.127 123.748 122.820 -0.332 0.000 2.248 239 A HA -0.106 4.232 4.320 0.031 0.000 0.210 239 A C 1.205 178.530 177.584 -0.431 0.000 1.174 239 A CA 0.613 52.466 52.037 -0.307 0.000 0.750 239 A CB -0.107 18.791 19.000 -0.170 0.000 0.780 239 A HN 0.107 nan 8.150 nan 0.000 0.478 245 L N 3.727 124.935 121.223 -0.025 0.000 2.265 245 L HA 0.571 4.929 4.340 0.031 0.000 0.288 245 L C -2.269 174.607 176.870 0.010 0.000 1.058 245 L CA -2.033 52.804 54.840 -0.004 0.000 0.809 245 L CB 0.502 42.555 42.059 -0.010 0.000 1.179 245 L HN 0.174 nan 8.230 nan 0.000 0.429 246 P HA -0.001 nan 4.420 nan 0.000 0.269 246 P C 0.143 177.487 177.300 0.073 0.000 1.209 246 P CA 0.076 63.206 63.100 0.049 0.000 0.776 246 P CB 0.635 32.360 31.700 0.042 0.000 0.876 247 H N 3.193 122.257 119.070 -0.010 0.000 2.265 247 H HA -0.203 4.348 4.556 -0.009 0.000 0.293 247 H C 2.189 177.514 175.328 -0.005 0.000 1.089 247 H CA 2.955 58.996 56.048 -0.011 0.000 1.244 247 H CB -0.941 28.827 29.762 0.009 0.000 1.355 247 H HN 0.590 nan 8.280 nan 0.000 0.485 248 G N 0.211 108.994 108.800 -0.028 0.000 2.476 248 G HA2 -0.297 3.682 3.960 0.031 0.000 0.218 248 G HA3 -0.297 3.682 3.960 0.031 0.000 0.218 248 G C 1.580 176.426 174.900 -0.091 0.000 1.164 248 G CA 1.397 46.443 45.100 -0.090 0.000 0.768 248 G HN 0.329 nan 8.290 nan 0.000 0.560 249 M N 1.025 120.610 119.600 -0.025 0.000 2.132 249 M HA 0.093 4.592 4.480 0.031 0.000 0.263 249 M C 3.028 179.407 176.300 0.132 0.000 1.065 249 M CA 1.233 56.550 55.300 0.028 0.000 1.122 249 M CB -1.346 31.309 32.600 0.092 0.000 1.365 249 M HN 0.317 nan 8.290 nan 0.000 0.411 250 A N 0.059 122.932 122.820 0.089 0.000 1.933 250 A HA -0.063 4.275 4.320 0.031 0.000 0.218 250 A C 2.472 180.084 177.584 0.046 0.000 1.175 250 A CA 1.603 53.712 52.037 0.120 0.000 0.628 250 A CB -0.939 18.064 19.000 0.006 0.000 0.814 250 A HN 0.291 nan 8.150 nan 0.000 0.444 251 V N -0.114 119.703 119.914 -0.162 0.000 2.343 251 V HA -0.254 3.884 4.120 0.031 0.000 0.247 251 V C 3.064 179.135 176.094 -0.039 0.000 1.051 251 V CA 1.895 64.056 62.300 -0.232 0.000 1.036 251 V CB -1.287 30.280 31.823 -0.427 0.000 0.654 251 V HN 0.617 nan 8.190 nan 0.000 0.451 252 A N -1.016 121.773 122.820 -0.052 0.000 1.908 252 A HA -0.267 4.072 4.320 0.031 0.000 0.218 252 A C 2.082 179.663 177.584 -0.004 0.000 1.181 252 A CA 2.116 54.102 52.037 -0.085 0.000 0.627 252 A CB -0.862 18.012 19.000 -0.211 0.000 0.818 252 A HN 0.599 nan 8.150 nan 0.000 0.445 253 Y N -0.121 120.256 120.300 0.128 0.000 2.224 253 Y HA -0.084 4.454 4.550 -0.020 0.000 0.289 253 Y C 2.757 178.895 175.900 0.398 0.000 1.146 253 Y CA 0.928 59.217 58.100 0.315 0.000 1.182 253 Y CB -0.493 38.194 38.460 0.379 0.000 0.983 253 Y HN 0.376 nan 8.280 nan 0.000 0.524 254 G N -0.234 108.784 108.800 0.363 0.000 2.408 254 G HA2 -0.192 3.787 3.960 0.031 0.000 0.217 254 G HA3 -0.192 3.787 3.960 0.031 0.000 0.217 254 G C 1.586 176.684 174.900 0.330 0.000 1.150 254 G CA 0.749 46.023 45.100 0.290 0.000 0.776 254 G HN 0.326 nan 8.290 nan 0.000 0.542 255 L N -0.358 121.024 121.223 0.264 0.000 2.083 255 L HA -0.016 4.343 4.340 0.031 0.000 0.209 255 L C 2.677 179.718 176.870 0.285 0.000 1.083 255 L CA 0.432 55.429 54.840 0.262 0.000 0.752 255 L CB -0.390 41.806 42.059 0.229 0.000 0.899 255 L HN 0.233 nan 8.230 nan 0.000 0.433 256 L N -0.927 120.492 121.223 0.326 0.000 2.017 256 L HA -0.263 4.095 4.340 0.031 0.000 0.208 256 L C 2.490 179.625 176.870 0.443 0.000 1.073 256 L CA 1.776 56.827 54.840 0.352 0.000 0.745 256 L CB -0.717 41.570 42.059 0.380 0.000 0.894 256 L HN 0.128 nan 8.230 nan 0.000 0.432 257 Y N 0.183 120.717 120.300 0.390 0.000 2.181 257 Y HA -0.212 4.361 4.550 0.037 0.000 0.288 257 Y C 2.405 178.394 175.900 0.149 0.000 1.146 257 Y CA 1.716 59.935 58.100 0.197 0.000 1.164 257 Y CB -0.613 37.802 38.460 -0.075 0.000 0.982 257 Y HN 0.275 nan 8.280 nan 0.000 0.515 258 A N 0.248 123.221 122.820 0.256 0.000 1.933 258 A HA -0.137 4.201 4.320 0.031 0.000 0.218 258 A C 2.425 180.051 177.584 0.069 0.000 1.175 258 A CA 1.891 54.025 52.037 0.162 0.000 0.628 258 A CB -1.459 17.694 19.000 0.256 0.000 0.814 258 A HN 0.574 nan 8.150 nan 0.000 0.444 259 A N -0.331 122.556 122.820 0.112 0.000 1.933 259 A HA -0.036 4.303 4.320 0.031 0.000 0.218 259 A C 2.146 179.742 177.584 0.019 0.000 1.175 259 A CA 1.496 53.583 52.037 0.082 0.000 0.628 259 A CB -0.560 18.512 19.000 0.121 0.000 0.814 259 A HN 0.478 nan 8.150 nan 0.000 0.444 260 L N -0.671 120.544 121.223 -0.012 0.000 2.093 260 L HA -0.139 4.219 4.340 0.031 0.000 0.208 260 L C 2.496 179.269 176.870 -0.163 0.000 1.085 260 L CA 0.777 55.573 54.840 -0.073 0.000 0.755 260 L CB -0.460 41.558 42.059 -0.068 0.000 0.904 260 L HN 0.373 nan 8.230 nan 0.000 0.435 261 L N -0.606 120.463 121.223 -0.257 0.000 2.046 261 L HA -0.128 4.230 4.340 0.031 0.000 0.208 261 L C 2.696 179.489 176.870 -0.129 0.000 1.077 261 L CA 1.413 56.094 54.840 -0.266 0.000 0.747 261 L CB -1.231 40.637 42.059 -0.319 0.000 0.896 261 L HN 0.321 nan 8.230 nan 0.000 0.432 262 G N -0.304 108.455 108.800 -0.067 0.000 2.440 262 G HA2 -0.297 3.682 3.960 0.031 0.000 0.218 262 G HA3 -0.297 3.682 3.960 0.031 0.000 0.218 262 G C 1.749 176.631 174.900 -0.029 0.000 1.154 262 G CA 0.688 45.773 45.100 -0.026 0.000 0.767 262 G HN 0.254 nan 8.290 nan 0.000 0.552 263 R N 0.601 121.082 120.500 -0.032 0.000 2.091 263 R HA -0.004 4.355 4.340 0.031 0.000 0.238 263 R C 2.692 178.970 176.300 -0.038 0.000 1.136 263 R CA 1.445 57.529 56.100 -0.026 0.000 0.959 263 R CB -0.344 29.943 30.300 -0.021 0.000 0.856 263 R HN 0.300 nan 8.270 nan 0.000 0.437 264 A N 0.313 123.096 122.820 -0.061 0.000 2.167 264 A HA 0.055 4.394 4.320 0.031 0.000 0.214 264 A C 1.491 179.041 177.584 -0.058 0.000 1.151 264 A CA 0.527 52.525 52.037 -0.066 0.000 0.735 264 A CB 0.080 19.022 19.000 -0.098 0.000 0.802 264 A HN 0.316 nan 8.150 nan 0.000 0.467 265 L N -0.856 120.336 121.223 -0.051 0.000 2.984 265 L HA 0.316 4.674 4.340 0.031 0.000 0.246 265 L C 1.264 178.121 176.870 -0.022 0.000 1.268 265 L CA 0.294 55.111 54.840 -0.038 0.000 1.054 265 L CB -0.062 41.974 42.059 -0.038 0.000 1.393 265 L HN 0.473 nan 8.230 nan 0.000 0.532 266 G N 0.115 108.902 108.800 -0.021 0.000 2.160 266 G HA2 -0.232 3.746 3.960 0.031 0.000 0.251 266 G HA3 -0.232 3.746 3.960 0.031 0.000 0.251 266 G C 0.505 175.401 174.900 -0.007 0.000 1.008 266 G CA 0.054 45.147 45.100 -0.013 0.000 0.724 266 G HN 0.550 nan 8.290 nan 0.000 0.514 267 G N -1.045 107.751 108.800 -0.007 0.000 2.543 267 G HA2 0.615 4.593 3.960 0.031 0.000 0.290 267 G HA3 0.615 4.593 3.960 0.031 0.000 0.290 267 G C 0.085 174.986 174.900 0.002 0.000 1.310 267 G CA -0.290 44.810 45.100 -0.000 0.000 1.025 267 G HN 0.444 nan 8.290 nan 0.000 0.502 268 E N -0.847 119.357 120.200 0.006 0.000 2.351 268 E HA 0.141 4.509 4.350 0.031 0.000 0.255 268 E C -0.828 175.779 176.600 0.012 0.000 1.188 268 E CA -0.414 55.991 56.400 0.008 0.000 0.940 268 E CB 0.870 30.575 29.700 0.008 0.000 1.094 268 E HN 0.359 nan 8.360 nan 0.000 0.474 269 D N 1.335 121.744 120.400 0.014 0.000 2.352 269 D HA 0.066 4.724 4.640 0.031 0.000 0.245 269 D C -0.099 176.220 176.300 0.031 0.000 1.224 269 D CA 0.196 54.208 54.000 0.020 0.000 0.879 269 D CB 0.312 41.122 40.800 0.017 0.000 1.057 269 D HN 0.303 nan 8.370 nan 0.000 0.491 270 L N 4.056 125.305 121.223 0.043 0.000 2.728 270 L HA 0.069 4.427 4.340 0.031 0.000 0.238 270 L C 1.613 178.536 176.870 0.088 0.000 1.143 270 L CA -0.381 54.497 54.840 0.065 0.000 0.937 270 L CB 0.262 42.364 42.059 0.071 0.000 1.225 270 L HN 0.398 nan 8.230 nan 0.000 0.507 271 L N 0.568 121.832 121.223 0.069 0.000 2.056 271 L HA -0.052 4.307 4.340 0.031 0.000 0.207 271 L C 0.069 176.980 176.870 0.069 0.000 1.078 271 L CA 1.922 56.804 54.840 0.071 0.000 0.749 271 L CB -2.195 39.893 42.059 0.049 0.000 0.901 271 L HN 0.155 nan 8.230 nan 0.000 0.433 272 P HA -0.137 nan 4.420 nan 0.000 0.215 272 P C -1.220 176.128 177.300 0.079 0.000 1.163 272 P CA 1.897 65.029 63.100 0.054 0.000 0.894 272 P CB -1.041 30.685 31.700 0.043 0.000 0.791 273 P HA -0.107 nan 4.420 nan 0.000 0.216 273 P C 1.515 178.956 177.300 0.236 0.000 1.150 273 P CA 1.139 64.370 63.100 0.218 0.000 0.837 273 P CB -0.451 31.408 31.700 0.265 0.000 0.786 274 V N -0.251 119.781 119.914 0.195 0.000 2.427 274 V HA -0.191 3.947 4.120 0.031 0.000 0.248 274 V C 2.432 178.507 176.094 -0.031 0.000 1.051 274 V CA 1.646 63.980 62.300 0.058 0.000 1.048 274 V CB -0.998 30.897 31.823 0.119 0.000 0.666 274 V HN 0.050 nan 8.190 nan 0.000 0.456 275 R N -0.127 120.377 120.500 0.008 0.000 2.081 275 R HA -0.116 4.243 4.340 0.031 0.000 0.235 275 R C 2.577 178.865 176.300 -0.019 0.000 1.131 275 R CA 1.445 57.535 56.100 -0.016 0.000 0.960 275 R CB -0.345 29.955 30.300 -0.000 0.000 0.856 275 R HN 0.468 nan 8.270 nan 0.000 0.436 276 R N 0.401 120.902 120.500 0.001 0.000 2.091 276 R HA -0.158 4.201 4.340 0.031 0.000 0.238 276 R C 2.341 178.641 176.300 0.001 0.000 1.136 276 R CA 1.287 57.393 56.100 0.009 0.000 0.959 276 R CB -0.548 29.764 30.300 0.019 0.000 0.856 276 R HN 0.137 nan 8.270 nan 0.000 0.437 277 L N 1.252 122.412 121.223 -0.105 0.000 1.994 277 L HA -0.160 4.199 4.340 0.031 0.000 0.208 277 L C 2.041 178.902 176.870 -0.015 0.000 1.071 277 L CA 1.687 56.425 54.840 -0.170 0.000 0.745 277 L CB -0.432 41.229 42.059 -0.663 0.000 0.892 277 L HN 0.120 nan 8.230 nan 0.000 0.431 278 L N -1.248 119.909 121.223 -0.110 0.000 2.083 278 L HA -0.226 4.133 4.340 0.031 0.000 0.209 278 L C 2.502 179.324 176.870 -0.080 0.000 1.083 278 L CA 1.187 55.941 54.840 -0.144 0.000 0.752 278 L CB -0.526 41.412 42.059 -0.202 0.000 0.899 278 L HN 0.324 nan 8.230 nan 0.000 0.433 279 L N -1.738 119.474 121.223 -0.018 0.000 2.093 279 L HA -0.214 4.144 4.340 0.031 0.000 0.208 279 L C 2.411 179.314 176.870 0.054 0.000 1.085 279 L CA 1.296 56.139 54.840 0.005 0.000 0.755 279 L CB -0.549 41.522 42.059 0.020 0.000 0.904 279 L HN 0.433 nan 8.230 nan 0.000 0.435 280 W N 0.625 121.870 121.300 -0.091 0.000 2.409 280 W HA -0.177 4.501 4.660 0.030 0.000 0.299 280 W C 2.180 178.655 176.519 -0.074 0.000 1.203 280 W CA 0.867 58.169 57.345 -0.072 0.000 1.298 280 W CB -0.127 29.291 29.460 -0.071 0.000 1.127 280 W HN -0.003 nan 8.180 nan 0.000 0.528 281 L N 1.816 122.934 121.223 -0.175 0.000 2.093 281 L HA -0.003 4.355 4.340 0.031 0.000 0.208 281 L C 1.423 178.087 176.870 -0.343 0.000 1.085 281 L CA 2.194 56.766 54.840 -0.447 0.000 0.755 281 L CB -0.935 41.010 42.059 -0.190 0.000 0.904 281 L HN 0.038 nan 8.230 nan 0.000 0.435 282 S N -0.034 115.539 115.700 -0.213 0.000 3.628 282 S HA -0.100 4.388 4.470 0.031 0.000 0.373 282 S C -2.068 172.454 174.600 -0.131 0.000 0.968 282 S CA 0.354 58.461 58.200 -0.155 0.000 1.215 282 S CB -1.975 61.131 63.200 -0.156 0.000 0.912 282 S HN 0.552 nan 8.310 nan 0.000 0.495 283 P HA 0.263 nan 4.420 nan 0.000 0.272 283 P C -2.381 174.939 177.300 0.032 0.000 1.230 283 P CA -1.226 61.843 63.100 -0.053 0.000 0.788 283 P CB -0.270 31.373 31.700 -0.095 0.000 0.949 284 P HA 0.144 nan 4.420 nan 0.000 0.265 284 P C -2.427 174.930 177.300 0.095 0.000 1.193 284 P CA -0.881 62.250 63.100 0.052 0.000 0.765 284 P CB -1.039 30.683 31.700 0.037 0.000 0.823 285 P HA 0.099 nan 4.420 nan 0.000 0.267 285 P C -0.118 177.182 177.300 0.001 0.000 1.200 285 P CA 0.332 63.457 63.100 0.041 0.000 0.772 285 P CB 0.369 32.072 31.700 0.005 0.000 0.855 286 L N 4.449 125.640 121.223 -0.054 0.000 2.334 286 L HA 0.420 4.779 4.340 0.031 0.000 0.277 286 L C -1.614 175.219 176.870 -0.062 0.000 1.075 286 L CA -2.008 52.762 54.840 -0.116 0.000 0.804 286 L CB 0.857 42.764 42.059 -0.253 0.000 1.174 286 L HN 0.304 nan 8.230 nan 0.000 0.438 287 P HA 0.215 nan 4.420 nan 0.000 0.274 287 P C -2.656 174.648 177.300 0.007 0.000 1.256 287 P CA -1.377 61.715 63.100 -0.013 0.000 0.795 287 P CB -0.324 31.371 31.700 -0.007 0.000 1.038 288 P HA 0.144 nan 4.420 nan 0.000 0.268 288 P C -0.867 176.484 177.300 0.085 0.000 1.205 288 P CA 0.336 63.465 63.100 0.048 0.000 0.771 288 P CB 0.325 32.049 31.700 0.041 0.000 0.858 289 L N -0.812 120.501 121.223 0.149 0.000 2.653 289 L HA 0.885 5.243 4.340 0.031 0.000 0.257 289 L C -1.200 175.871 176.870 0.337 0.000 0.969 289 L CA -1.536 53.428 54.840 0.208 0.000 0.869 289 L CB 0.827 43.023 42.059 0.228 0.000 1.439 289 L HN 0.452 nan 8.230 nan 0.000 0.414 290 A N 0.505 123.486 122.820 0.267 0.000 2.350 290 A HA 0.744 5.083 4.320 0.031 0.000 0.318 290 A C 0.385 177.979 177.584 0.017 0.000 1.132 290 A CA -0.433 51.785 52.037 0.302 0.000 0.811 290 A CB 0.626 19.736 19.000 0.183 0.000 1.313 290 A HN 0.873 nan 8.150 nan 0.000 0.454 291 F N 0.890 120.615 119.950 -0.375 0.000 2.063 291 F HA -0.248 4.299 4.527 0.033 0.000 0.298 291 F C 1.922 177.469 175.800 -0.421 0.000 1.109 291 F CA 2.905 60.369 58.000 -0.894 0.000 1.212 291 F CB -0.218 38.474 39.000 -0.514 0.000 0.973 291 F HN 0.729 nan 8.300 nan 0.000 0.480 292 E N 0.269 120.359 120.200 -0.182 0.000 2.267 292 E HA -0.201 4.168 4.350 0.031 0.000 0.197 292 E C 1.744 178.226 176.600 -0.196 0.000 0.998 292 E CA 1.368 57.651 56.400 -0.195 0.000 0.830 292 E CB -0.661 29.023 29.700 -0.026 0.000 0.751 292 E HN 0.512 nan 8.360 nan 0.000 0.491 293 D N -0.248 120.055 120.400 -0.162 0.000 2.183 293 D HA -0.054 4.604 4.640 0.031 0.000 0.203 293 D C 1.680 177.933 176.300 -0.077 0.000 0.969 293 D CA 0.794 54.748 54.000 -0.077 0.000 0.842 293 D CB 0.120 40.908 40.800 -0.020 0.000 0.957 293 D HN 0.262 nan 8.370 nan 0.000 0.484 294 L N 0.182 121.262 121.223 -0.238 0.000 2.463 294 L HA 0.144 4.503 4.340 0.031 0.000 0.219 294 L C 2.380 179.147 176.870 -0.171 0.000 1.088 294 L CA -0.031 54.700 54.840 -0.182 0.000 0.849 294 L CB 0.066 41.925 42.059 -0.333 0.000 1.012 294 L HN -0.037 nan 8.230 nan 0.000 0.468 295 L N 1.510 122.441 121.223 -0.487 0.000 2.064 295 L HA -0.206 4.153 4.340 0.031 0.000 0.216 295 L C -0.541 176.199 176.870 -0.217 0.000 1.077 295 L CA 1.869 56.416 54.840 -0.487 0.000 0.766 295 L CB -0.887 40.842 42.059 -0.549 0.000 0.890 295 L HN 0.196 nan 8.230 nan 0.000 0.435 296 P HA -0.138 nan 4.420 nan 0.000 0.234 296 P C -0.289 176.644 177.300 -0.612 0.000 1.162 296 P CA 1.345 64.219 63.100 -0.378 0.000 0.759 296 P CB -0.072 31.358 31.700 -0.449 0.000 0.813 297 Y N -3.152 117.070 120.300 -0.131 0.000 2.610 297 Y HA 0.291 4.876 4.550 0.059 0.000 0.254 297 Y C 0.900 176.723 175.900 -0.128 0.000 1.110 297 Y CA -0.412 57.620 58.100 -0.113 0.000 1.238 297 Y CB 0.146 38.556 38.460 -0.084 0.000 1.322 297 Y HN -0.183 nan 8.280 nan 0.000 0.547 309 L N 4.681 125.968 121.223 0.106 0.000 2.410 309 L HA 0.495 4.853 4.340 0.031 0.000 0.273 309 L C -0.998 175.927 176.870 0.091 0.000 1.144 309 L CA 0.401 55.283 54.840 0.070 0.000 0.863 309 L CB 0.190 42.218 42.059 -0.051 0.000 1.140 309 L HN 0.380 nan 8.230 nan 0.000 0.463 310 H N 4.059 123.110 119.070 -0.032 0.000 2.604 310 H HA 0.315 4.889 4.556 0.029 0.000 0.306 310 H C -1.099 174.236 175.328 0.011 0.000 1.075 310 H CA 0.120 56.203 56.048 0.060 0.000 1.357 310 H CB 0.337 30.124 29.762 0.042 0.000 1.426 310 H HN 0.583 nan 8.280 nan 0.000 0.470 311 W N 2.613 123.984 121.300 0.119 0.000 2.381 311 W HA 0.449 5.125 4.660 0.028 0.000 0.329 311 W C -0.434 176.152 176.519 0.111 0.000 1.157 311 W CA -0.738 56.677 57.345 0.117 0.000 1.240 311 W CB 0.906 30.427 29.460 0.102 0.000 1.199 311 W HN 0.239 nan 8.180 nan 0.000 0.579 312 V N 4.062 124.185 119.914 0.348 0.000 2.348 312 V HA 0.263 4.402 4.120 0.031 0.000 0.270 312 V C -0.300 175.943 176.094 0.249 0.000 1.037 312 V CA -0.843 61.602 62.300 0.241 0.000 0.872 312 V CB 0.397 32.336 31.823 0.192 0.000 1.002 312 V HN 0.294 nan 8.190 nan 0.000 0.464 313 V N 8.321 128.344 119.914 0.183 0.000 2.357 313 V HA 0.399 4.538 4.120 0.031 0.000 0.284 313 V C -2.194 173.955 176.094 0.092 0.000 1.018 313 V CA -1.842 60.535 62.300 0.129 0.000 0.841 313 V CB 2.071 33.943 31.823 0.081 0.000 0.991 313 V HN 0.708 nan 8.190 nan 0.000 0.437 314 P HA 0.316 nan 4.420 nan 0.000 0.286 314 P C 0.376 177.702 177.300 0.043 0.000 1.321 314 P CA -0.152 62.988 63.100 0.067 0.000 0.790 314 P CB 1.391 33.140 31.700 0.083 0.000 0.897 315 L N 2.246 123.488 121.223 0.032 0.000 2.307 315 L HA 0.318 4.677 4.340 0.031 0.000 0.211 315 L C 1.177 178.056 176.870 0.016 0.000 1.099 315 L CA 0.668 55.519 54.840 0.019 0.000 0.816 315 L CB -0.080 41.989 42.059 0.016 0.000 0.952 315 L HN 0.423 nan 8.230 nan 0.000 0.455 316 A N -1.294 121.536 122.820 0.016 0.000 2.586 316 A HA 0.589 4.928 4.320 0.031 0.000 0.291 316 A C -2.786 174.800 177.584 0.003 0.000 1.062 316 A CA -0.931 51.111 52.037 0.008 0.000 0.666 316 A CB 0.536 19.538 19.000 0.004 0.000 1.281 316 A HN -0.252 nan 8.150 nan 0.000 0.421 317 P HA 0.345 nan 4.420 nan 0.000 0.262 317 P C 1.007 178.294 177.300 -0.021 0.000 1.199 317 P CA 2.285 65.371 63.100 -0.025 0.000 0.763 317 P CB 0.636 32.312 31.700 -0.039 0.000 0.790 318 G N 2.913 111.701 108.800 -0.020 0.000 2.179 318 G HA2 -0.296 3.683 3.960 0.031 0.000 0.260 318 G HA3 -0.296 3.683 3.960 0.031 0.000 0.260 318 G C 0.348 175.244 174.900 -0.006 0.000 0.977 318 G CA -0.145 44.944 45.100 -0.018 0.000 0.641 318 G HN 0.648 nan 8.290 nan 0.000 0.533 319 R N -0.095 120.406 120.500 0.002 0.000 2.415 319 R HA 0.642 5.001 4.340 0.031 0.000 0.292 319 R C -0.858 175.454 176.300 0.021 0.000 1.295 319 R CA -0.622 55.483 56.100 0.009 0.000 1.137 319 R CB 0.191 30.495 30.300 0.006 0.000 1.135 319 R HN 0.122 nan 8.270 nan 0.000 0.560 320 L N 3.391 124.631 121.223 0.028 0.000 2.323 320 L HA 0.646 5.004 4.340 0.031 0.000 0.265 320 L C -0.465 176.435 176.870 0.050 0.000 1.012 320 L CA -1.048 53.819 54.840 0.046 0.000 0.820 320 L CB 1.976 44.069 42.059 0.057 0.000 1.334 320 L HN 0.298 nan 8.230 nan 0.000 0.427 321 V N -1.341 118.612 119.914 0.066 0.000 2.914 321 V HA 0.856 4.995 4.120 0.031 0.000 0.314 321 V C -0.871 175.287 176.094 0.107 0.000 1.084 321 V CA -0.818 61.525 62.300 0.073 0.000 0.963 321 V CB 2.098 33.958 31.823 0.061 0.000 1.025 321 V HN 0.372 nan 8.190 nan 0.000 0.432 322 V N 4.473 124.459 119.914 0.120 0.000 2.409 322 V HA 0.868 5.006 4.120 0.031 0.000 0.291 322 V C 0.016 176.238 176.094 0.213 0.000 1.020 322 V CA -0.365 62.037 62.300 0.171 0.000 0.848 322 V CB 1.202 33.113 31.823 0.146 0.000 0.990 322 V HN 1.234 nan 8.190 nan 0.000 0.430 323 R N 4.659 125.289 120.500 0.217 0.000 2.709 323 R HA 0.587 4.946 4.340 0.031 0.000 0.270 323 R C -3.344 172.948 176.300 -0.014 0.000 1.038 323 R CA -1.566 54.590 56.100 0.094 0.000 0.872 323 R CB 1.828 32.166 30.300 0.063 0.000 1.259 323 R HN 0.380 nan 8.270 nan 0.000 0.473 324 P HA 0.271 nan 4.420 nan 0.000 0.276 324 P C -0.829 176.485 177.300 0.023 0.000 1.244 324 P CA -0.408 62.611 63.100 -0.136 0.000 0.801 324 P CB 1.094 32.616 31.700 -0.296 0.000 1.006 325 L N 1.690 122.968 121.223 0.092 0.000 2.388 325 L HA 0.494 4.852 4.340 0.031 0.000 0.264 325 L C -2.332 174.531 176.870 -0.011 0.000 0.998 325 L CA -2.438 52.378 54.840 -0.039 0.000 0.817 325 L CB 1.973 43.873 42.059 -0.266 0.000 1.338 325 L HN 0.198 nan 8.230 nan 0.000 0.414 326 P HA 0.077 nan 4.420 nan 0.000 0.271 326 P C 0.335 177.627 177.300 -0.014 0.000 1.216 326 P CA -0.282 62.808 63.100 -0.017 0.000 0.776 326 P CB 0.866 32.546 31.700 -0.034 0.000 0.881 327 E N 1.868 122.084 120.200 0.028 0.000 2.160 327 E HA -0.176 4.192 4.350 0.031 0.000 0.195 327 E C 1.947 178.513 176.600 -0.057 0.000 0.991 327 E CA 1.534 57.967 56.400 0.055 0.000 0.810 327 E CB -0.508 29.252 29.700 0.099 0.000 0.742 327 E HN 0.699 nan 8.360 nan 0.000 0.466 328 G N 1.664 110.426 108.800 -0.063 0.000 2.440 328 G HA2 -0.280 3.699 3.960 0.031 0.000 0.218 328 G HA3 -0.280 3.699 3.960 0.031 0.000 0.218 328 G C 1.556 176.380 174.900 -0.126 0.000 1.154 328 G CA 0.739 45.781 45.100 -0.097 0.000 0.767 328 G HN 0.339 nan 8.290 nan 0.000 0.552 329 L N 0.028 121.183 121.223 -0.112 0.000 2.046 329 L HA 0.063 4.421 4.340 0.031 0.000 0.208 329 L C 2.803 179.574 176.870 -0.166 0.000 1.077 329 L CA 0.865 55.625 54.840 -0.134 0.000 0.747 329 L CB -0.147 41.828 42.059 -0.140 0.000 0.896 329 L HN 0.203 nan 8.230 nan 0.000 0.432 330 L N -0.608 120.520 121.223 -0.157 0.000 2.046 330 L HA -0.221 4.137 4.340 0.031 0.000 0.208 330 L C 2.801 179.574 176.870 -0.161 0.000 1.077 330 L CA 1.299 56.093 54.840 -0.076 0.000 0.747 330 L CB -0.544 41.579 42.059 0.107 0.000 0.896 330 L HN 0.244 nan 8.230 nan 0.000 0.432 331 R N -0.148 120.048 120.500 -0.507 0.000 2.075 331 R HA -0.194 4.164 4.340 0.031 0.000 0.232 331 R C 2.262 178.447 176.300 -0.191 0.000 1.126 331 R CA 1.490 57.166 56.100 -0.706 0.000 0.963 331 R CB -0.247 29.659 30.300 -0.656 0.000 0.858 331 R HN 0.400 nan 8.270 nan 0.000 0.435 332 E N 0.653 120.774 120.200 -0.131 0.000 2.058 332 E HA -0.209 4.159 4.350 0.031 0.000 0.194 332 E C 1.880 178.485 176.600 0.007 0.000 0.997 332 E CA 1.319 57.688 56.400 -0.051 0.000 0.801 332 E CB -0.041 29.617 29.700 -0.070 0.000 0.746 332 E HN 0.361 nan 8.360 nan 0.000 0.450 333 A N 0.437 123.248 122.820 -0.016 0.000 1.930 333 A HA -0.155 4.183 4.320 0.031 0.000 0.217 333 A C 1.982 179.727 177.584 0.269 0.000 1.175 333 A CA 1.164 53.188 52.037 -0.023 0.000 0.627 333 A CB -0.843 17.932 19.000 -0.375 0.000 0.815 333 A HN 0.508 nan 8.150 nan 0.000 0.443 334 F N 0.940 121.071 119.950 0.301 0.000 2.171 334 F HA -0.045 4.494 4.527 0.021 0.000 0.300 334 F C 2.465 178.484 175.800 0.366 0.000 1.090 334 F CA 0.974 59.234 58.000 0.434 0.000 1.293 334 F CB -0.290 38.922 39.000 0.353 0.000 1.013 334 F HN 0.248 nan 8.300 nan 0.000 0.486 335 A N 0.187 123.158 122.820 0.252 0.000 1.898 335 A HA -0.027 4.311 4.320 0.031 0.000 0.216 335 A C 2.393 180.021 177.584 0.073 0.000 1.181 335 A CA 1.621 53.735 52.037 0.128 0.000 0.620 335 A CB -1.480 17.582 19.000 0.105 0.000 0.819 335 A HN 0.443 nan 8.150 nan 0.000 0.442 336 A N -1.758 121.122 122.820 0.099 0.000 1.930 336 A HA -0.115 4.223 4.320 0.031 0.000 0.217 336 A C 1.949 179.601 177.584 0.113 0.000 1.175 336 A CA 1.437 53.520 52.037 0.077 0.000 0.627 336 A CB -0.825 18.213 19.000 0.064 0.000 0.815 336 A HN 0.826 nan 8.150 nan 0.000 0.443 337 W N 0.925 122.204 121.300 -0.034 0.000 2.355 337 W HA -0.172 4.490 4.660 0.004 0.000 0.309 337 W C 2.374 178.823 176.519 -0.117 0.000 1.206 337 W CA 2.019 59.351 57.345 -0.022 0.000 1.284 337 W CB -0.159 29.346 29.460 0.074 0.000 1.145 337 W HN 0.225 nan 8.180 nan 0.000 0.502 338 R N -0.144 120.293 120.500 -0.105 0.000 2.081 338 R HA -0.158 4.201 4.340 0.031 0.000 0.235 338 R C 1.962 178.141 176.300 -0.201 0.000 1.131 338 R CA 1.583 57.525 56.100 -0.264 0.000 0.960 338 R CB -0.631 29.563 30.300 -0.178 0.000 0.856 338 R HN 0.172 nan 8.270 nan 0.000 0.436 339 E N 0.659 120.796 120.200 -0.106 0.000 2.150 339 E HA -0.152 4.216 4.350 0.031 0.000 0.193 339 E C 1.894 178.435 176.600 -0.098 0.000 0.985 339 E CA 0.859 57.212 56.400 -0.079 0.000 0.814 339 E CB -0.025 29.654 29.700 -0.035 0.000 0.752 339 E HN 0.302 nan 8.360 nan 0.000 0.466 340 E N 0.690 120.821 120.200 -0.115 0.000 2.051 340 E HA -0.098 4.270 4.350 0.031 0.000 0.192 340 E C 2.385 178.883 176.600 -0.170 0.000 0.991 340 E CA 0.491 56.822 56.400 -0.116 0.000 0.799 340 E CB -0.220 29.422 29.700 -0.096 0.000 0.748 340 E HN 0.292 nan 8.360 nan 0.000 0.449 341 L N 0.692 121.743 121.223 -0.288 0.000 2.083 341 L HA -0.183 4.176 4.340 0.031 0.000 0.209 341 L C 2.440 179.206 176.870 -0.173 0.000 1.083 341 L CA 1.157 55.827 54.840 -0.283 0.000 0.752 341 L CB -0.334 41.438 42.059 -0.479 0.000 0.899 341 L HN 0.062 nan 8.230 nan 0.000 0.433 342 K N 0.086 120.395 120.400 -0.151 0.000 2.057 342 K HA -0.104 4.235 4.320 0.031 0.000 0.207 342 K C 2.137 178.693 176.600 -0.074 0.000 1.049 342 K CA 1.309 57.537 56.287 -0.097 0.000 0.931 342 K CB -0.471 31.983 32.500 -0.078 0.000 0.714 342 K HN 0.374 nan 8.250 nan 0.000 0.440 343 G N 1.148 109.904 108.800 -0.073 0.000 2.448 343 G HA2 -0.176 3.803 3.960 0.031 0.000 0.219 343 G HA3 -0.176 3.803 3.960 0.031 0.000 0.219 343 G C 1.263 176.132 174.900 -0.053 0.000 1.127 343 G CA 0.456 45.524 45.100 -0.054 0.000 0.766 343 G HN 0.127 nan 8.290 nan 0.000 0.552 344 L N 0.358 121.540 121.223 -0.069 0.000 2.611 344 L HA 0.290 4.649 4.340 0.031 0.000 0.229 344 L C 1.837 178.674 176.870 -0.056 0.000 1.137 344 L CA 0.238 55.040 54.840 -0.063 0.000 0.901 344 L CB -0.028 41.982 42.059 -0.082 0.000 1.098 344 L HN 0.282 nan 8.230 nan 0.000 0.456 345 G N 0.860 109.628 108.800 -0.054 0.000 2.221 345 G HA2 -0.287 3.692 3.960 0.031 0.000 0.265 345 G HA3 -0.287 3.692 3.960 0.031 0.000 0.265 345 G C 0.532 175.408 174.900 -0.040 0.000 1.041 345 G CA 0.337 45.411 45.100 -0.044 0.000 0.807 345 G HN 0.400 nan 8.290 nan 0.000 0.502 346 L N -1.600 119.593 121.223 -0.049 0.000 2.766 346 L HA 0.613 4.971 4.340 0.031 0.000 0.242 346 L C 0.496 177.336 176.870 -0.050 0.000 1.136 346 L CA -0.120 54.711 54.840 -0.016 0.000 0.933 346 L CB 0.496 42.577 42.059 0.036 0.000 1.241 346 L HN 0.303 nan 8.230 nan 0.000 0.522 347 L N -0.883 120.290 121.223 -0.082 0.000 2.568 347 L HA 0.537 4.895 4.340 0.031 0.000 0.257 347 L C -0.192 176.638 176.870 -0.066 0.000 1.024 347 L CA -0.293 54.489 54.840 -0.097 0.000 0.854 347 L CB 1.585 43.540 42.059 -0.173 0.000 1.460 347 L HN 0.161 nan 8.230 nan 0.000 0.409 348 R N 0.000 120.471 120.500 -0.048 0.000 2.786 348 R HA 0.000 4.359 4.340 0.031 0.000 0.208 348 R CA 0.000 56.083 56.100 -0.029 0.000 0.921 348 R CB 0.000 30.280 30.300 -0.033 0.000 0.687 348 R HN 0.000 nan 8.270 nan 0.000 0.535