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 2qfv_1_C DATA FIRST_RESID 3 DATA SEQUENCE SKIKVKQPVV ELDGDEMTRI IWDKIKKKLI LPYLDVDLKY YDLSVESRDA DATA SEQUENCE TSDKITQDAA EAIKKYGVGI KCATITPDEA RVKEFNLHKM WKSPNGTIRN DATA SEQUENCE ILGGTVFREP IVIPRIPRLV PRWEKPIIIG RHAHGDQYKA TDTLIPGPGS DATA SEQUENCE LELVYKPSDP TTAQPQTLKV YDYKGSGVAM AMYNTDESIE GFAHSSFKLA DATA SEQUENCE IDKKLNLFLS TKNTILKKYD GRFKDIFQEV YEAQYKSKFE QLGIHYEHRL DATA SEQUENCE IDDMVAQMIK SKGGFIMALK NYDGDVQSDI VAQGFGSLGL MTSILVTPDG DATA SEQUENCE KTFESEAAHG TVTRHYRKYQ KGEETSTNSI ASIFAWSRGL LKRGELDNTP DATA SEQUENCE ALCKFANILE SATLNTVQQD GIMTKDLALA CGNNERSAYV TTEEFLDAVE DATA SEQUENCE KRLQKEIK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.580 174.600 -0.033 0.000 1.055 3 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 3 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 4 K N 4.144 124.510 120.400 -0.056 0.000 2.383 4 K HA 0.278 4.595 4.320 -0.004 0.000 0.286 4 K C 0.041 176.598 176.600 -0.071 0.000 1.051 4 K CA 0.009 56.250 56.287 -0.077 0.000 0.974 4 K CB 0.316 32.764 32.500 -0.086 0.000 0.968 4 K HN 0.599 nan 8.250 nan 0.000 0.475 5 I N 3.510 124.021 120.570 -0.099 0.000 2.533 5 I HA -0.034 4.133 4.170 -0.004 0.000 0.284 5 I C 0.590 176.660 176.117 -0.079 0.000 1.109 5 I CA -0.133 61.115 61.300 -0.088 0.000 1.412 5 I CB 0.251 38.175 38.000 -0.128 0.000 1.396 5 I HN 0.270 nan 8.210 nan 0.000 0.543 6 K N 6.243 126.614 120.400 -0.048 0.000 2.316 6 K HA 0.276 4.593 4.320 -0.004 0.000 0.289 6 K C -0.911 175.673 176.600 -0.026 0.000 1.070 6 K CA -0.230 56.036 56.287 -0.035 0.000 0.928 6 K CB 0.611 33.097 32.500 -0.023 0.000 1.039 6 K HN 0.370 nan 8.250 nan 0.000 0.480 7 V N 6.115 126.015 119.914 -0.024 0.000 2.498 7 V HA 0.110 4.228 4.120 -0.004 0.000 0.279 7 V C 1.516 177.610 176.094 0.000 0.000 1.048 7 V CA -0.374 61.922 62.300 -0.007 0.000 0.967 7 V CB 1.314 33.137 31.823 -0.000 0.000 0.988 7 V HN 0.869 nan 8.190 nan 0.000 0.473 8 K N 3.177 123.583 120.400 0.010 0.000 1.965 8 K HA -0.029 4.289 4.320 -0.004 0.000 0.214 8 K C 0.808 177.422 176.600 0.023 0.000 1.042 8 K CA 0.973 57.270 56.287 0.016 0.000 0.950 8 K CB 0.105 32.618 32.500 0.022 0.000 0.733 8 K HN 0.679 nan 8.250 nan 0.000 0.441 9 Q N 1.009 120.830 119.800 0.035 0.000 2.256 9 Q HA 0.275 4.612 4.340 -0.004 0.000 0.232 9 Q C -2.264 173.741 176.000 0.008 0.000 0.965 9 Q CA -1.981 53.852 55.803 0.049 0.000 0.908 9 Q CB 1.076 29.870 28.738 0.093 0.000 1.209 9 Q HN 0.321 nan 8.270 nan 0.000 0.489 10 P HA 0.211 nan 4.420 nan 0.000 0.281 10 P C -0.711 176.532 177.300 -0.096 0.000 1.249 10 P CA -0.351 62.666 63.100 -0.139 0.000 0.810 10 P CB 0.946 32.434 31.700 -0.354 0.000 1.008 11 V N 2.265 122.154 119.914 -0.041 0.000 2.435 11 V HA 0.198 4.315 4.120 -0.004 0.000 0.290 11 V C 0.447 176.554 176.094 0.022 0.000 1.030 11 V CA -0.830 61.477 62.300 0.010 0.000 0.881 11 V CB 1.874 33.722 31.823 0.042 0.000 0.983 11 V HN 0.255 nan 8.190 nan 0.000 0.445 12 V N 4.219 124.161 119.914 0.047 0.000 2.432 12 V HA 0.306 4.423 4.120 -0.004 0.000 0.271 12 V C 0.263 176.405 176.094 0.080 0.000 1.046 12 V CA -0.210 62.149 62.300 0.098 0.000 0.945 12 V CB 1.171 33.043 31.823 0.082 0.000 0.992 12 V HN 0.949 nan 8.190 nan 0.000 0.471 13 E N 5.565 125.863 120.200 0.164 0.000 2.158 13 E HA 0.514 4.861 4.350 -0.004 0.000 0.271 13 E C -1.509 175.166 176.600 0.125 0.000 0.911 13 E CA -0.656 55.853 56.400 0.180 0.000 0.767 13 E CB 1.426 31.347 29.700 0.368 0.000 1.120 13 E HN 0.617 nan 8.360 nan 0.000 0.405 14 L N 3.962 125.187 121.223 0.003 0.000 2.298 14 L HA 0.387 4.724 4.340 -0.004 0.000 0.284 14 L C -0.013 176.648 176.870 -0.348 0.000 1.013 14 L CA -0.973 53.767 54.840 -0.166 0.000 0.824 14 L CB 1.391 43.335 42.059 -0.191 0.000 1.221 14 L HN 0.472 nan 8.230 nan 0.000 0.418 15 D N 1.689 121.881 120.400 -0.347 0.000 2.304 15 D HA 0.472 5.109 4.640 -0.004 0.000 0.247 15 D C 0.197 176.268 176.300 -0.382 0.000 1.089 15 D CA 0.197 53.960 54.000 -0.394 0.000 0.910 15 D CB 2.335 43.095 40.800 -0.067 0.000 1.199 15 D HN 0.649 nan 8.370 nan 0.000 0.426 16 G N 1.343 109.891 108.800 -0.420 0.000 3.247 16 G HA2 0.566 4.523 3.960 -0.004 0.000 0.163 16 G HA3 0.566 4.523 3.960 -0.004 0.000 0.163 16 G C -0.983 173.793 174.900 -0.206 0.000 1.206 16 G CA -0.415 44.504 45.100 -0.303 0.000 0.918 16 G HN 0.606 nan 8.290 nan 0.000 0.625 17 D N -2.413 117.870 120.400 -0.195 0.000 2.626 17 D HA 0.509 5.146 4.640 -0.004 0.000 0.278 17 D C 0.032 176.179 176.300 -0.255 0.000 1.211 17 D CA -0.507 53.381 54.000 -0.188 0.000 0.903 17 D CB 1.394 42.076 40.800 -0.196 0.000 1.408 17 D HN 0.581 nan 8.370 nan 0.000 0.454 18 E N -1.819 118.113 120.200 -0.446 0.000 3.228 18 E HA -0.363 3.985 4.350 -0.004 0.000 0.299 18 E C 0.799 177.091 176.600 -0.513 0.000 1.446 18 E CA 0.952 56.753 56.400 -0.999 0.000 1.835 18 E CB -0.948 28.300 29.700 -0.753 0.000 1.933 18 E HN 0.522 nan 8.360 nan 0.000 0.511 19 M N 1.040 120.490 119.600 -0.249 0.000 2.108 19 M HA -0.133 4.345 4.480 -0.004 0.000 0.261 19 M C 2.303 178.613 176.300 0.017 0.000 1.066 19 M CA 2.976 58.278 55.300 0.003 0.000 1.107 19 M CB -0.601 32.056 32.600 0.096 0.000 1.356 19 M HN 0.611 nan 8.290 nan 0.000 0.406 20 T N -2.384 112.187 114.554 0.028 0.000 2.962 20 T HA -0.125 4.222 4.350 -0.004 0.000 0.270 20 T C 1.976 176.760 174.700 0.140 0.000 1.088 20 T CA 1.239 63.412 62.100 0.122 0.000 1.127 20 T CB -0.528 68.403 68.868 0.105 0.000 0.883 20 T HN 0.476 nan 8.240 nan 0.000 0.493 21 R N 0.428 120.949 120.500 0.036 0.000 2.090 21 R HA 0.027 4.364 4.340 -0.004 0.000 0.228 21 R C 2.092 178.495 176.300 0.171 0.000 1.110 21 R CA 0.762 56.911 56.100 0.083 0.000 0.973 21 R CB -0.201 30.099 30.300 0.001 0.000 0.869 21 R HN 0.295 nan 8.270 nan 0.000 0.440 22 I N 1.180 121.804 120.570 0.089 0.000 2.179 22 I HA -0.269 3.898 4.170 -0.004 0.000 0.242 22 I C 2.345 178.538 176.117 0.127 0.000 1.088 22 I CA 1.388 62.726 61.300 0.063 0.000 1.357 22 I CB -0.909 37.019 38.000 -0.121 0.000 1.051 22 I HN 0.223 nan 8.210 nan 0.000 0.409 23 I N -0.688 119.979 120.570 0.162 0.000 2.252 23 I HA -0.320 3.848 4.170 -0.004 0.000 0.245 23 I C 2.633 178.901 176.117 0.251 0.000 1.102 23 I CA 1.179 62.596 61.300 0.194 0.000 1.385 23 I CB -0.420 37.714 38.000 0.224 0.000 1.064 23 I HN 0.401 nan 8.210 nan 0.000 0.414 24 W N 2.385 123.765 121.300 0.133 0.000 2.302 24 W HA -0.342 4.315 4.660 -0.004 0.000 0.320 24 W C 2.204 178.798 176.519 0.124 0.000 1.241 24 W CA 2.484 59.947 57.345 0.197 0.000 1.264 24 W CB -0.354 29.243 29.460 0.228 0.000 1.154 24 W HN 0.251 nan 8.180 nan 0.000 0.483 25 D N -0.223 120.351 120.400 0.290 0.000 2.097 25 D HA -0.201 4.437 4.640 -0.004 0.000 0.195 25 D C 2.137 178.437 176.300 -0.001 0.000 0.989 25 D CA 2.156 56.236 54.000 0.133 0.000 0.827 25 D CB -0.131 40.760 40.800 0.153 0.000 0.966 25 D HN 0.060 nan 8.370 nan 0.000 0.456 26 K N -0.173 120.240 120.400 0.022 0.000 2.097 26 K HA -0.083 4.234 4.320 -0.004 0.000 0.206 26 K C 2.271 178.810 176.600 -0.102 0.000 1.049 26 K CA 0.887 57.165 56.287 -0.015 0.000 0.933 26 K CB -0.065 32.454 32.500 0.033 0.000 0.717 26 K HN 0.294 nan 8.250 nan 0.000 0.442 27 I N 1.414 121.884 120.570 -0.167 0.000 2.179 27 I HA -0.301 3.866 4.170 -0.004 0.000 0.242 27 I C 2.645 178.437 176.117 -0.543 0.000 1.088 27 I CA 1.250 62.349 61.300 -0.335 0.000 1.357 27 I CB -0.222 37.520 38.000 -0.430 0.000 1.051 27 I HN 0.195 nan 8.210 nan 0.000 0.409 28 K N 1.631 121.642 120.400 -0.649 0.000 2.002 28 K HA -0.205 4.112 4.320 -0.004 0.000 0.209 28 K C 2.103 178.492 176.600 -0.353 0.000 1.048 28 K CA 1.574 57.447 56.287 -0.689 0.000 0.930 28 K CB 0.004 32.196 32.500 -0.513 0.000 0.714 28 K HN 0.188 nan 8.250 nan 0.000 0.438 29 K N 0.263 120.533 120.400 -0.217 0.000 2.103 29 K HA -0.098 4.219 4.320 -0.004 0.000 0.204 29 K C 1.996 178.530 176.600 -0.109 0.000 1.052 29 K CA 1.514 57.720 56.287 -0.134 0.000 0.945 29 K CB 0.113 32.563 32.500 -0.082 0.000 0.722 29 K HN 0.139 nan 8.250 nan 0.000 0.443 30 K N -0.029 120.311 120.400 -0.100 0.000 2.308 30 K HA 0.148 4.465 4.320 -0.004 0.000 0.197 30 K C 1.553 178.166 176.600 0.021 0.000 1.049 30 K CA 0.394 56.654 56.287 -0.045 0.000 0.991 30 K CB 0.512 32.991 32.500 -0.035 0.000 0.836 30 K HN 0.008 nan 8.250 nan 0.000 0.500 31 L N -0.057 121.145 121.223 -0.036 0.000 2.749 31 L HA 0.215 4.552 4.340 -0.004 0.000 0.242 31 L C 1.293 178.241 176.870 0.130 0.000 1.103 31 L CA -0.057 54.812 54.840 0.048 0.000 0.906 31 L CB 0.179 42.181 42.059 -0.095 0.000 1.228 31 L HN 0.038 nan 8.230 nan 0.000 0.517 32 I N -0.349 120.181 120.570 -0.066 0.000 3.393 32 I HA -0.003 4.165 4.170 -0.004 0.000 0.250 32 I C 2.288 178.360 176.117 -0.076 0.000 1.122 32 I CA 0.648 61.897 61.300 -0.084 0.000 1.484 32 I CB -0.734 37.008 38.000 -0.431 0.000 1.468 32 I HN 0.081 nan 8.210 nan 0.000 0.461 33 L N 1.420 122.556 121.223 -0.145 0.000 2.081 33 L HA -0.168 4.170 4.340 -0.004 0.000 0.212 33 L C -0.382 176.394 176.870 -0.156 0.000 1.080 33 L CA 1.859 56.620 54.840 -0.132 0.000 0.754 33 L CB -1.932 40.049 42.059 -0.130 0.000 0.893 33 L HN 0.177 nan 8.230 nan 0.000 0.433 34 P HA -0.160 nan 4.420 nan 0.000 0.222 34 P C 0.481 177.441 177.300 -0.566 0.000 1.147 34 P CA 1.464 64.313 63.100 -0.419 0.000 0.790 34 P CB 0.014 31.367 31.700 -0.577 0.000 0.780 35 Y N -2.672 117.497 120.300 -0.219 0.000 2.453 35 Y HA 0.320 4.867 4.550 -0.004 0.000 0.247 35 Y C 0.898 176.539 175.900 -0.432 0.000 1.124 35 Y CA -0.328 57.576 58.100 -0.326 0.000 1.243 35 Y CB 0.276 38.470 38.460 -0.444 0.000 1.213 35 Y HN -0.216 nan 8.280 nan 0.000 0.523 36 L N 0.427 121.515 121.223 -0.224 0.000 2.362 36 L HA 0.420 4.757 4.340 -0.004 0.000 0.271 36 L C -1.114 175.681 176.870 -0.124 0.000 1.002 36 L CA -0.782 53.929 54.840 -0.214 0.000 0.818 36 L CB 2.213 44.137 42.059 -0.225 0.000 1.298 36 L HN -0.122 nan 8.230 nan 0.000 0.420 37 D N 2.153 122.495 120.400 -0.096 0.000 2.485 37 D HA 0.361 4.998 4.640 -0.004 0.000 0.256 37 D C -1.118 175.157 176.300 -0.042 0.000 1.141 37 D CA -0.082 53.880 54.000 -0.064 0.000 0.942 37 D CB 1.145 41.911 40.800 -0.057 0.000 1.003 37 D HN 0.165 nan 8.370 nan 0.000 0.507 38 V N 2.333 122.230 119.914 -0.028 0.000 2.715 38 V HA 0.454 4.571 4.120 -0.004 0.000 0.310 38 V C -0.997 175.100 176.094 0.004 0.000 1.054 38 V CA -0.873 61.426 62.300 -0.002 0.000 0.928 38 V CB 2.130 33.972 31.823 0.031 0.000 1.007 38 V HN 0.334 nan 8.190 nan 0.000 0.437 39 D N 5.188 125.584 120.400 -0.006 0.000 2.411 39 D HA 0.303 4.941 4.640 -0.004 0.000 0.225 39 D C -0.407 175.889 176.300 -0.008 0.000 1.156 39 D CA 0.085 54.073 54.000 -0.019 0.000 0.874 39 D CB 0.293 41.062 40.800 -0.052 0.000 1.034 39 D HN 0.516 nan 8.370 nan 0.000 0.502 40 L N 4.513 125.762 121.223 0.044 0.000 2.261 40 L HA 0.254 4.591 4.340 -0.004 0.000 0.289 40 L C 0.685 177.615 176.870 0.101 0.000 1.059 40 L CA -0.670 54.233 54.840 0.105 0.000 0.816 40 L CB 0.706 42.885 42.059 0.200 0.000 1.191 40 L HN 0.034 nan 8.230 nan 0.000 0.431 41 K N 4.251 124.700 120.400 0.080 0.000 2.220 41 K HA 0.091 4.409 4.320 -0.004 0.000 0.283 41 K C -0.622 176.101 176.600 0.205 0.000 1.098 41 K CA -0.252 56.100 56.287 0.107 0.000 0.928 41 K CB 0.077 32.667 32.500 0.152 0.000 1.214 41 K HN 0.286 nan 8.250 nan 0.000 0.442 42 Y N 2.914 123.188 120.300 -0.044 0.000 2.402 42 Y HA 0.070 4.618 4.550 -0.004 0.000 0.333 42 Y C -0.941 174.792 175.900 -0.279 0.000 1.076 42 Y CA -0.141 57.939 58.100 -0.032 0.000 1.299 42 Y CB 0.398 38.849 38.460 -0.014 0.000 1.197 42 Y HN 0.370 nan 8.280 nan 0.000 0.517 43 Y N 4.664 124.583 120.300 -0.635 0.000 2.327 43 Y HA 0.184 4.731 4.550 -0.004 0.000 0.325 43 Y C -0.511 174.958 175.900 -0.719 0.000 0.999 43 Y CA -1.394 56.395 58.100 -0.518 0.000 1.195 43 Y CB 1.024 39.330 38.460 -0.257 0.000 1.132 43 Y HN 0.538 nan 8.280 nan 0.000 0.455 44 D N 4.432 124.504 120.400 -0.548 0.000 2.336 44 D HA 0.169 4.807 4.640 -0.004 0.000 0.249 44 D C 0.075 176.255 176.300 -0.200 0.000 1.213 44 D CA 0.280 54.071 54.000 -0.348 0.000 0.870 44 D CB 0.916 41.657 40.800 -0.099 0.000 1.076 44 D HN 0.633 nan 8.370 nan 0.000 0.483 45 L N 3.226 124.322 121.223 -0.211 0.000 2.928 45 L HA 0.078 4.415 4.340 -0.004 0.000 0.246 45 L C 0.929 177.683 176.870 -0.193 0.000 1.239 45 L CA -0.236 54.487 54.840 -0.196 0.000 1.035 45 L CB -0.351 41.583 42.059 -0.207 0.000 1.360 45 L HN 0.273 nan 8.230 nan 0.000 0.529 46 S N -0.601 115.001 115.700 -0.163 0.000 2.579 46 S HA 0.088 4.555 4.470 -0.004 0.000 0.275 46 S C 1.660 176.142 174.600 -0.195 0.000 1.345 46 S CA -0.315 57.788 58.200 -0.162 0.000 1.031 46 S CB 1.728 64.870 63.200 -0.096 0.000 0.892 46 S HN 0.160 nan 8.310 nan 0.000 0.529 47 V N -0.140 119.615 119.914 -0.265 0.000 2.380 47 V HA -0.206 3.911 4.120 -0.004 0.000 0.251 47 V C 2.072 178.041 176.094 -0.208 0.000 1.063 47 V CA 2.139 64.261 62.300 -0.296 0.000 1.055 47 V CB -1.564 29.930 31.823 -0.548 0.000 0.657 47 V HN 0.865 nan 8.190 nan 0.000 0.455 48 E N 1.207 121.312 120.200 -0.158 0.000 2.077 48 E HA -0.145 4.202 4.350 -0.004 0.000 0.193 48 E C 2.485 179.051 176.600 -0.057 0.000 0.989 48 E CA 1.682 58.065 56.400 -0.027 0.000 0.800 48 E CB -0.529 29.203 29.700 0.053 0.000 0.746 48 E HN 0.676 nan 8.360 nan 0.000 0.452 49 S N 0.029 115.676 115.700 -0.088 0.000 2.356 49 S HA -0.158 4.310 4.470 -0.004 0.000 0.223 49 S C 1.956 176.445 174.600 -0.185 0.000 1.032 49 S CA 1.178 59.316 58.200 -0.104 0.000 1.005 49 S CB -0.038 63.105 63.200 -0.095 0.000 0.867 49 S HN 0.108 nan 8.310 nan 0.000 0.449 50 R N 0.365 120.711 120.500 -0.256 0.000 2.081 50 R HA -0.079 4.258 4.340 -0.004 0.000 0.235 50 R C 2.140 178.062 176.300 -0.630 0.000 1.131 50 R CA 1.639 57.480 56.100 -0.431 0.000 0.960 50 R CB -0.425 29.600 30.300 -0.458 0.000 0.856 50 R HN 0.452 nan 8.270 nan 0.000 0.436 51 D N 0.279 120.433 120.400 -0.411 0.000 2.144 51 D HA -0.072 4.565 4.640 -0.004 0.000 0.200 51 D C 1.511 177.691 176.300 -0.201 0.000 0.978 51 D CA 1.294 55.182 54.000 -0.186 0.000 0.833 51 D CB -0.019 40.934 40.800 0.254 0.000 0.961 51 D HN 0.208 nan 8.370 nan 0.000 0.470 52 A N -0.649 122.077 122.820 -0.157 0.000 2.216 52 A HA -0.015 4.303 4.320 -0.004 0.000 0.214 52 A C 1.757 179.250 177.584 -0.152 0.000 1.160 52 A CA 1.939 53.900 52.037 -0.126 0.000 0.725 52 A CB -0.489 18.476 19.000 -0.059 0.000 0.784 52 A HN 0.396 nan 8.150 nan 0.000 0.472 53 T N -5.787 108.632 114.554 -0.225 0.000 3.170 53 T HA 0.312 4.659 4.350 -0.004 0.000 0.288 53 T C 0.413 174.952 174.700 -0.269 0.000 0.992 53 T CA 0.711 62.692 62.100 -0.199 0.000 0.909 53 T CB -0.325 68.442 68.868 -0.169 0.000 1.133 53 T HN 0.644 nan 8.240 nan 0.000 0.530 54 S N 1.911 117.366 115.700 -0.409 0.000 3.635 54 S HA -0.171 4.296 4.470 -0.004 0.000 0.328 54 S C 0.517 174.649 174.600 -0.781 0.000 1.135 54 S CA 0.926 58.814 58.200 -0.519 0.000 0.942 54 S CB -2.148 61.014 63.200 -0.063 0.000 0.930 54 S HN 0.892 nan 8.310 nan 0.000 0.512 55 D N -0.763 119.073 120.400 -0.940 0.000 3.077 55 D HA -0.197 4.441 4.640 -0.004 0.000 0.212 55 D C 0.777 176.886 176.300 -0.319 0.000 1.125 55 D CA 1.964 55.569 54.000 -0.659 0.000 0.970 55 D CB -0.765 39.683 40.800 -0.586 0.000 1.110 55 D HN 0.625 nan 8.370 nan 0.000 0.419 56 K N 0.632 120.881 120.400 -0.252 0.000 2.211 56 K HA 0.091 4.408 4.320 -0.004 0.000 0.203 56 K C 2.073 178.606 176.600 -0.112 0.000 1.050 56 K CA 1.427 57.631 56.287 -0.139 0.000 0.945 56 K CB -0.357 32.083 32.500 -0.100 0.000 0.732 56 K HN 0.509 nan 8.250 nan 0.000 0.451 57 I N 0.416 120.907 120.570 -0.131 0.000 2.361 57 I HA -0.248 3.919 4.170 -0.004 0.000 0.251 57 I C 1.642 177.704 176.117 -0.093 0.000 1.133 57 I CA 1.396 62.655 61.300 -0.069 0.000 1.413 57 I CB -0.538 37.415 38.000 -0.078 0.000 1.073 57 I HN 0.195 nan 8.210 nan 0.000 0.424 58 T N -0.038 114.427 114.554 -0.147 0.000 2.746 58 T HA -0.278 4.070 4.350 -0.004 0.000 0.267 58 T C 1.845 176.457 174.700 -0.146 0.000 1.039 58 T CA 1.555 63.563 62.100 -0.153 0.000 1.142 58 T CB -0.261 68.515 68.868 -0.152 0.000 0.866 58 T HN 0.397 nan 8.240 nan 0.000 0.444 59 Q N 0.664 120.393 119.800 -0.119 0.000 2.050 59 Q HA -0.165 4.172 4.340 -0.004 0.000 0.202 59 Q C 1.782 177.709 176.000 -0.121 0.000 0.980 59 Q CA 1.630 57.372 55.803 -0.102 0.000 0.840 59 Q CB -0.075 28.620 28.738 -0.072 0.000 0.898 59 Q HN 0.367 nan 8.270 nan 0.000 0.424 60 D N 0.171 120.507 120.400 -0.106 0.000 2.123 60 D HA -0.164 4.473 4.640 -0.004 0.000 0.196 60 D C 1.702 177.784 176.300 -0.363 0.000 0.992 60 D CA 1.410 55.350 54.000 -0.101 0.000 0.833 60 D CB -0.352 40.489 40.800 0.069 0.000 0.954 60 D HN 0.429 nan 8.370 nan 0.000 0.455 61 A N 1.068 123.572 122.820 -0.527 0.000 1.877 61 A HA -0.061 4.256 4.320 -0.004 0.000 0.216 61 A C 2.336 179.638 177.584 -0.470 0.000 1.186 61 A CA 2.365 53.882 52.037 -0.866 0.000 0.620 61 A CB -0.832 17.851 19.000 -0.528 0.000 0.822 61 A HN 0.239 nan 8.150 nan 0.000 0.443 62 A N -0.485 122.168 122.820 -0.278 0.000 1.933 62 A HA -0.158 4.159 4.320 -0.004 0.000 0.218 62 A C 1.931 179.425 177.584 -0.150 0.000 1.175 62 A CA 1.716 53.646 52.037 -0.177 0.000 0.628 62 A CB -0.419 18.504 19.000 -0.128 0.000 0.814 62 A HN 0.484 nan 8.150 nan 0.000 0.444 63 E N -0.107 120.001 120.200 -0.153 0.000 2.106 63 E HA -0.090 4.257 4.350 -0.004 0.000 0.192 63 E C 2.305 178.840 176.600 -0.109 0.000 0.984 63 E CA 1.122 57.455 56.400 -0.112 0.000 0.806 63 E CB -0.520 29.128 29.700 -0.086 0.000 0.750 63 E HN 0.592 nan 8.360 nan 0.000 0.458 64 A N 1.206 123.938 122.820 -0.147 0.000 1.930 64 A HA -0.113 4.204 4.320 -0.004 0.000 0.217 64 A C 2.295 179.911 177.584 0.053 0.000 1.175 64 A CA 0.860 52.884 52.037 -0.022 0.000 0.627 64 A CB -0.552 18.381 19.000 -0.112 0.000 0.815 64 A HN 0.149 nan 8.150 nan 0.000 0.443 65 I N -0.699 119.844 120.570 -0.044 0.000 2.252 65 I HA -0.221 3.946 4.170 -0.004 0.000 0.245 65 I C 2.485 178.606 176.117 0.007 0.000 1.102 65 I CA 1.746 63.050 61.300 0.006 0.000 1.385 65 I CB -0.132 37.843 38.000 -0.043 0.000 1.064 65 I HN 0.240 nan 8.210 nan 0.000 0.414 66 K N 1.653 122.027 120.400 -0.044 0.000 2.148 66 K HA -0.195 4.123 4.320 -0.004 0.000 0.204 66 K C 1.996 178.550 176.600 -0.077 0.000 1.050 66 K CA 1.523 57.776 56.287 -0.056 0.000 0.942 66 K CB -0.166 32.292 32.500 -0.070 0.000 0.724 66 K HN 0.162 nan 8.250 nan 0.000 0.446 67 K N -1.125 119.197 120.400 -0.130 0.000 2.044 67 K HA -0.101 4.216 4.320 -0.004 0.000 0.204 67 K C 1.430 177.840 176.600 -0.317 0.000 1.049 67 K CA 1.325 57.442 56.287 -0.284 0.000 0.945 67 K CB -0.140 32.073 32.500 -0.479 0.000 0.724 67 K HN 0.210 nan 8.250 nan 0.000 0.440 68 Y N 0.099 120.410 120.300 0.019 0.000 2.510 68 Y HA 0.237 4.785 4.550 -0.004 0.000 0.273 68 Y C 0.802 176.730 175.900 0.047 0.000 1.119 68 Y CA 0.186 58.307 58.100 0.035 0.000 1.286 68 Y CB 0.776 39.263 38.460 0.046 0.000 1.061 68 Y HN 0.307 nan 8.280 nan 0.000 0.542 69 G N 0.547 109.445 108.800 0.164 0.000 2.764 69 G HA2 -0.035 3.922 3.960 -0.004 0.000 0.686 69 G HA3 -0.035 3.922 3.960 -0.004 0.000 0.686 69 G C -0.667 174.345 174.900 0.186 0.000 1.258 69 G CA -0.764 44.432 45.100 0.160 0.000 0.846 69 G HN 0.589 nan 8.290 nan 0.000 0.596 70 V N -0.290 119.750 119.914 0.210 0.000 3.478 70 V HA 0.253 4.370 4.120 -0.004 0.000 0.490 70 V C 1.059 177.209 176.094 0.092 0.000 0.682 70 V CA 1.565 63.966 62.300 0.169 0.000 2.029 70 V CB -1.004 30.890 31.823 0.119 0.000 2.466 70 V HN 2.594 nan 8.190 nan 0.000 0.504 71 G N 5.550 114.387 108.800 0.062 0.000 2.524 71 G HA2 0.831 4.789 3.960 -0.004 0.000 0.310 71 G HA3 0.831 4.789 3.960 -0.004 0.000 0.310 71 G C -1.186 173.692 174.900 -0.036 0.000 1.279 71 G CA -0.895 44.208 45.100 0.004 0.000 0.974 71 G HN 0.644 nan 8.290 nan 0.000 0.484 72 I N 1.071 121.587 120.570 -0.090 0.000 2.418 72 I HA 0.467 4.634 4.170 -0.004 0.000 0.287 72 I C -0.135 175.965 176.117 -0.029 0.000 1.008 72 I CA -1.129 60.085 61.300 -0.143 0.000 1.104 72 I CB 1.491 39.182 38.000 -0.514 0.000 1.264 72 I HN 0.476 nan 8.210 nan 0.000 0.438 73 K N 4.978 125.352 120.400 -0.044 0.000 2.316 73 K HA 0.529 4.846 4.320 -0.004 0.000 0.251 73 K C -1.116 175.195 176.600 -0.482 0.000 0.934 73 K CA -0.377 55.766 56.287 -0.240 0.000 0.802 73 K CB 2.403 34.789 32.500 -0.190 0.000 1.171 73 K HN 0.728 nan 8.250 nan 0.000 0.426 74 C N 3.394 122.100 119.300 -0.989 0.000 2.405 74 C HA 0.683 5.141 4.460 -0.004 0.000 0.365 74 C C 0.570 175.277 174.990 -0.470 0.000 1.233 74 C CA -0.487 57.920 59.018 -1.018 0.000 2.230 74 C CB -0.141 26.674 27.740 -1.542 0.000 2.443 74 C HN 0.925 nan 8.230 nan 0.000 0.556 75 A N 4.568 127.217 122.820 -0.284 0.000 2.561 75 A HA 0.474 4.791 4.320 -0.004 0.000 0.234 75 A C 0.626 178.094 177.584 -0.193 0.000 1.055 75 A CA 0.952 52.875 52.037 -0.190 0.000 0.756 75 A CB -0.118 18.823 19.000 -0.100 0.000 0.986 75 A HN 1.246 nan 8.150 nan 0.000 0.505 76 T N -0.151 114.307 114.554 -0.160 0.000 2.916 76 T HA 0.662 5.010 4.350 -0.004 0.000 0.292 76 T C -0.215 174.419 174.700 -0.110 0.000 1.055 76 T CA -0.666 61.341 62.100 -0.154 0.000 1.009 76 T CB 0.968 69.738 68.868 -0.163 0.000 1.118 76 T HN 0.420 nan 8.240 nan 0.000 0.497 77 I N 2.076 122.576 120.570 -0.118 0.000 2.396 77 I HA 0.191 4.358 4.170 -0.004 0.000 0.289 77 I C 0.384 176.473 176.117 -0.047 0.000 1.056 77 I CA -0.324 60.928 61.300 -0.079 0.000 1.365 77 I CB 1.007 38.936 38.000 -0.117 0.000 1.407 77 I HN 0.693 nan 8.210 nan 0.000 0.509 78 T N 8.653 123.199 114.554 -0.014 0.000 2.739 78 T HA 0.210 4.558 4.350 -0.004 0.000 0.298 78 T C -2.034 172.687 174.700 0.036 0.000 0.929 78 T CA -1.028 61.079 62.100 0.012 0.000 1.014 78 T CB 0.238 69.112 68.868 0.011 0.000 0.914 78 T HN 0.421 nan 8.240 nan 0.000 0.509 79 P HA 0.194 nan 4.420 nan 0.000 0.268 79 P C -0.864 176.466 177.300 0.050 0.000 1.208 79 P CA -0.072 63.071 63.100 0.072 0.000 0.777 79 P CB 0.715 32.482 31.700 0.112 0.000 0.875 80 D N -0.969 119.461 120.400 0.050 0.000 2.677 80 D HA 0.119 4.756 4.640 -0.004 0.000 0.298 80 D C 0.851 177.170 176.300 0.032 0.000 1.250 80 D CA -0.608 53.412 54.000 0.033 0.000 0.888 80 D CB 0.129 40.953 40.800 0.039 0.000 1.397 80 D HN 0.188 nan 8.370 nan 0.000 0.461 81 E N 0.485 120.697 120.200 0.019 0.000 2.055 81 E HA -0.257 4.091 4.350 -0.004 0.000 0.209 81 E C 1.992 178.612 176.600 0.035 0.000 1.036 81 E CA 3.047 59.456 56.400 0.015 0.000 0.849 81 E CB -0.820 28.886 29.700 0.010 0.000 0.767 81 E HN 0.540 nan 8.360 nan 0.000 0.461 82 A N 0.609 123.456 122.820 0.046 0.000 1.892 82 A HA -0.259 4.059 4.320 -0.004 0.000 0.218 82 A C 2.174 179.817 177.584 0.098 0.000 1.188 82 A CA 2.088 54.161 52.037 0.060 0.000 0.631 82 A CB -0.588 18.448 19.000 0.060 0.000 0.822 82 A HN 0.135 nan 8.150 nan 0.000 0.447 83 R N -0.428 120.153 120.500 0.135 0.000 2.081 83 R HA -0.098 4.239 4.340 -0.004 0.000 0.235 83 R C 2.147 178.607 176.300 0.267 0.000 1.131 83 R CA 1.403 57.650 56.100 0.244 0.000 0.960 83 R CB -1.484 28.939 30.300 0.205 0.000 0.856 83 R HN 0.459 nan 8.270 nan 0.000 0.436 84 V N 1.576 121.576 119.914 0.144 0.000 2.282 84 V HA -0.292 3.825 4.120 -0.004 0.000 0.249 84 V C 2.120 178.286 176.094 0.120 0.000 1.057 84 V CA 2.063 64.427 62.300 0.107 0.000 1.032 84 V CB -0.420 31.413 31.823 0.017 0.000 0.645 84 V HN 0.189 nan 8.190 nan 0.000 0.447 85 K N 0.015 120.464 120.400 0.081 0.000 2.155 85 K HA -0.105 4.212 4.320 -0.004 0.000 0.203 85 K C 2.112 178.730 176.600 0.031 0.000 1.052 85 K CA 1.100 57.414 56.287 0.046 0.000 0.948 85 K CB -0.377 32.136 32.500 0.022 0.000 0.728 85 K HN 0.567 nan 8.250 nan 0.000 0.448 86 E N -0.857 119.363 120.200 0.033 0.000 2.150 86 E HA -0.117 4.231 4.350 -0.004 0.000 0.193 86 E C 0.315 176.694 176.600 -0.369 0.000 0.985 86 E CA 1.011 57.306 56.400 -0.176 0.000 0.814 86 E CB 0.134 29.696 29.700 -0.231 0.000 0.752 86 E HN 0.308 nan 8.360 nan 0.000 0.466 87 F N -0.373 119.626 119.950 0.081 0.000 2.746 87 F HA 0.303 4.828 4.527 -0.004 0.000 0.320 87 F C 0.197 176.062 175.800 0.108 0.000 1.097 87 F CA -0.425 57.634 58.000 0.099 0.000 1.195 87 F CB 0.562 39.632 39.000 0.116 0.000 1.056 87 F HN -0.170 nan 8.300 nan 0.000 0.562 88 N N 1.714 120.547 118.700 0.222 0.000 2.783 88 N HA -0.168 4.570 4.740 -0.004 0.000 0.247 88 N C -0.346 175.292 175.510 0.214 0.000 1.089 88 N CA 0.325 53.468 53.050 0.154 0.000 0.690 88 N CB -1.440 37.122 38.487 0.124 0.000 0.991 88 N HN 0.293 nan 8.380 nan 0.000 0.552 89 L N 0.135 121.503 121.223 0.241 0.000 2.482 89 L HA -0.002 4.335 4.340 -0.004 0.000 0.273 89 L C 1.903 178.893 176.870 0.199 0.000 1.228 89 L CA 0.001 55.024 54.840 0.304 0.000 0.827 89 L CB 0.211 42.379 42.059 0.183 0.000 1.099 89 L HN 0.167 nan 8.230 nan 0.000 0.494 90 H N -0.305 118.786 119.070 0.036 0.000 2.544 90 H HA 0.181 4.734 4.556 -0.005 0.000 0.269 90 H C -0.161 174.964 175.328 -0.339 0.000 0.970 90 H CA 0.315 56.328 56.048 -0.058 0.000 1.219 90 H CB 0.206 30.044 29.762 0.127 0.000 1.421 90 H HN 0.273 nan 8.280 nan 0.000 0.555 91 K N -0.496 119.528 120.400 -0.627 0.000 2.660 91 K HA 0.159 4.476 4.320 -0.004 0.000 0.285 91 K C -1.415 174.611 176.600 -0.957 0.000 0.997 91 K CA -0.477 55.347 56.287 -0.772 0.000 0.861 91 K CB 0.703 32.700 32.500 -0.839 0.000 1.469 91 K HN 0.016 nan 8.250 nan 0.000 0.395 92 M N 3.971 123.265 119.600 -0.510 0.000 3.070 92 M HA 0.222 4.699 4.480 -0.004 0.000 0.275 92 M C -0.831 175.329 176.300 -0.234 0.000 1.510 92 M CA -0.221 54.895 55.300 -0.307 0.000 1.608 92 M CB -0.191 32.324 32.600 -0.142 0.000 1.266 92 M HN 0.418 nan 8.290 nan 0.000 0.514 93 W N 3.905 125.210 121.300 0.008 0.000 2.226 93 W HA -0.018 4.639 4.660 -0.005 0.000 0.352 93 W C 0.751 177.261 176.519 -0.014 0.000 1.277 93 W CA -0.607 56.732 57.345 -0.009 0.000 1.305 93 W CB 0.179 29.623 29.460 -0.026 0.000 1.193 93 W HN 0.304 nan 8.180 nan 0.000 0.596 94 K N 1.289 121.850 120.400 0.269 0.000 2.118 94 K HA 0.130 4.448 4.320 -0.004 0.000 0.264 94 K C 0.001 176.654 176.600 0.088 0.000 1.000 94 K CA -0.647 55.718 56.287 0.130 0.000 0.929 94 K CB 1.416 33.975 32.500 0.097 0.000 1.021 94 K HN 0.399 nan 8.250 nan 0.000 0.463 95 S N 3.645 119.372 115.700 0.045 0.000 2.629 95 S HA -0.005 4.463 4.470 -0.004 0.000 0.302 95 S C -1.098 173.493 174.600 -0.015 0.000 1.244 95 S CA -0.987 57.219 58.200 0.010 0.000 1.098 95 S CB 0.211 63.410 63.200 -0.003 0.000 0.858 95 S HN 0.314 nan 8.310 nan 0.000 0.502 96 P HA -0.157 nan 4.420 nan 0.000 0.216 96 P C 1.040 178.295 177.300 -0.074 0.000 1.150 96 P CA 1.175 64.232 63.100 -0.071 0.000 0.837 96 P CB -0.036 31.601 31.700 -0.106 0.000 0.786 97 N N 0.221 118.877 118.700 -0.072 0.000 2.104 97 N HA -0.123 4.614 4.740 -0.004 0.000 0.190 97 N C 2.177 177.650 175.510 -0.062 0.000 1.024 97 N CA 1.833 54.839 53.050 -0.073 0.000 0.853 97 N CB -1.063 37.381 38.487 -0.071 0.000 1.008 97 N HN 0.242 nan 8.380 nan 0.000 0.424 98 G N 0.551 109.322 108.800 -0.049 0.000 2.421 98 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.216 98 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.216 98 G C 1.618 176.497 174.900 -0.036 0.000 1.171 98 G CA 1.410 46.485 45.100 -0.042 0.000 0.775 98 G HN 0.252 nan 8.290 nan 0.000 0.543 99 T N 1.594 116.128 114.554 -0.033 0.000 2.665 99 T HA -0.122 4.226 4.350 -0.004 0.000 0.268 99 T C 2.378 177.050 174.700 -0.048 0.000 1.035 99 T CA 1.258 63.337 62.100 -0.034 0.000 1.151 99 T CB -0.226 68.618 68.868 -0.039 0.000 0.862 99 T HN 0.249 nan 8.240 nan 0.000 0.438 100 I N 0.478 121.010 120.570 -0.064 0.000 2.208 100 I HA -0.197 3.970 4.170 -0.004 0.000 0.245 100 I C 2.885 178.967 176.117 -0.057 0.000 1.097 100 I CA 1.316 62.573 61.300 -0.072 0.000 1.363 100 I CB -0.405 37.543 38.000 -0.086 0.000 1.051 100 I HN 0.144 nan 8.210 nan 0.000 0.413 101 R N 1.188 121.657 120.500 -0.051 0.000 2.073 101 R HA -0.180 4.158 4.340 -0.004 0.000 0.234 101 R C 2.081 178.363 176.300 -0.030 0.000 1.134 101 R CA 1.970 58.044 56.100 -0.043 0.000 0.952 101 R CB -0.286 29.983 30.300 -0.053 0.000 0.850 101 R HN 0.484 nan 8.270 nan 0.000 0.433 102 N N 0.071 118.757 118.700 -0.023 0.000 2.018 102 N HA -0.202 4.535 4.740 -0.004 0.000 0.196 102 N C 1.964 177.467 175.510 -0.012 0.000 1.043 102 N CA 1.717 54.764 53.050 -0.005 0.000 0.856 102 N CB -0.202 38.286 38.487 0.002 0.000 1.042 102 N HN 0.199 nan 8.380 nan 0.000 0.423 103 I N 1.158 121.713 120.570 -0.026 0.000 2.286 103 I HA -0.247 3.920 4.170 -0.004 0.000 0.248 103 I C 1.935 178.029 176.117 -0.039 0.000 1.115 103 I CA 1.082 62.361 61.300 -0.034 0.000 1.392 103 I CB -0.166 37.805 38.000 -0.048 0.000 1.065 103 I HN 0.179 nan 8.210 nan 0.000 0.418 104 L N -0.115 121.083 121.223 -0.043 0.000 2.270 104 L HA 0.188 4.525 4.340 -0.004 0.000 0.210 104 L C 1.379 178.226 176.870 -0.039 0.000 1.104 104 L CA 0.440 55.252 54.840 -0.047 0.000 0.804 104 L CB -0.801 41.227 42.059 -0.052 0.000 0.937 104 L HN 0.481 nan 8.230 nan 0.000 0.450 105 G N -0.157 108.628 108.800 -0.025 0.000 2.645 105 G HA2 0.093 4.050 3.960 -0.004 0.000 0.239 105 G HA3 0.093 4.050 3.960 -0.004 0.000 0.239 105 G C 0.255 175.150 174.900 -0.007 0.000 1.331 105 G CA -0.330 44.763 45.100 -0.012 0.000 0.890 105 G HN 0.889 nan 8.290 nan 0.000 0.572 106 G N -3.259 105.553 108.800 0.019 0.000 2.746 106 G HA2 0.458 4.415 3.960 -0.004 0.000 0.685 106 G HA3 0.458 4.415 3.960 -0.004 0.000 0.685 106 G C -0.245 174.692 174.900 0.062 0.000 1.350 106 G CA 0.490 45.615 45.100 0.043 0.000 0.837 106 G HN 2.114 nan 8.290 nan 0.000 0.564 107 T N -0.123 114.497 114.554 0.110 0.000 2.885 107 T HA 0.624 4.972 4.350 -0.004 0.000 0.285 107 T C 0.216 174.874 174.700 -0.070 0.000 1.019 107 T CA -0.414 61.691 62.100 0.009 0.000 1.010 107 T CB 2.007 70.906 68.868 0.051 0.000 1.022 107 T HN 0.972 nan 8.240 nan 0.000 0.466 108 V N 3.317 123.100 119.914 -0.217 0.000 2.407 108 V HA 0.486 4.604 4.120 -0.004 0.000 0.278 108 V C -0.905 174.983 176.094 -0.343 0.000 1.037 108 V CA -0.571 61.642 62.300 -0.144 0.000 0.900 108 V CB 0.391 32.153 31.823 -0.101 0.000 0.983 108 V HN 0.747 nan 8.190 nan 0.000 0.459 109 F N 4.539 124.521 119.950 0.053 0.000 2.449 109 F HA 0.599 5.123 4.527 -0.004 0.000 0.342 109 F C 0.550 176.356 175.800 0.010 0.000 1.127 109 F CA -0.845 57.184 58.000 0.047 0.000 0.975 109 F CB 1.423 40.459 39.000 0.060 0.000 1.146 109 F HN 0.250 nan 8.300 nan 0.000 0.444 110 R N 2.580 123.148 120.500 0.114 0.000 2.254 110 R HA 0.293 4.631 4.340 -0.004 0.000 0.318 110 R C -0.532 175.767 176.300 -0.002 0.000 1.031 110 R CA -0.388 55.733 56.100 0.035 0.000 0.905 110 R CB 1.352 31.648 30.300 -0.007 0.000 1.050 110 R HN 0.730 nan 8.270 nan 0.000 0.456 111 E N 5.098 125.271 120.200 -0.045 0.000 2.216 111 E HA 0.358 4.706 4.350 -0.004 0.000 0.260 111 E C -2.411 174.053 176.600 -0.227 0.000 0.880 111 E CA -2.120 54.200 56.400 -0.134 0.000 0.765 111 E CB 2.252 31.906 29.700 -0.077 0.000 1.174 111 E HN 0.218 nan 8.360 nan 0.000 0.417 112 P HA 0.210 nan 4.420 nan 0.000 0.277 112 P C -0.444 176.611 177.300 -0.409 0.000 1.240 112 P CA -0.500 62.315 63.100 -0.476 0.000 0.798 112 P CB 1.094 32.220 31.700 -0.956 0.000 0.979 113 I N 2.490 122.860 120.570 -0.333 0.000 2.312 113 I HA 0.184 4.351 4.170 -0.004 0.000 0.290 113 I C 0.314 176.318 176.117 -0.188 0.000 1.008 113 I CA -0.811 60.289 61.300 -0.334 0.000 1.226 113 I CB 1.065 38.722 38.000 -0.572 0.000 1.371 113 I HN 0.043 nan 8.210 nan 0.000 0.468 114 V N 7.899 127.752 119.914 -0.102 0.000 2.383 114 V HA 0.397 4.514 4.120 -0.004 0.000 0.275 114 V C 0.374 176.484 176.094 0.026 0.000 1.036 114 V CA -0.434 61.882 62.300 0.027 0.000 0.889 114 V CB 1.633 33.518 31.823 0.103 0.000 0.985 114 V HN 0.415 nan 8.190 nan 0.000 0.459 115 I N 7.963 128.559 120.570 0.043 0.000 2.382 115 I HA 0.304 4.471 4.170 -0.004 0.000 0.285 115 I C -1.117 175.034 176.117 0.058 0.000 1.007 115 I CA -1.859 59.468 61.300 0.046 0.000 1.142 115 I CB 2.281 40.305 38.000 0.039 0.000 1.289 115 I HN 0.449 nan 8.210 nan 0.000 0.453 116 P HA -0.256 nan 4.420 nan 0.000 0.216 116 P C 1.453 178.781 177.300 0.047 0.000 1.154 116 P CA 1.442 64.575 63.100 0.055 0.000 0.865 116 P CB 0.118 31.848 31.700 0.050 0.000 0.789 117 R N -0.630 119.896 120.500 0.044 0.000 2.193 117 R HA -0.050 4.287 4.340 -0.004 0.000 0.229 117 R C 0.402 176.723 176.300 0.036 0.000 1.110 117 R CA 0.664 56.788 56.100 0.039 0.000 0.988 117 R CB -0.163 30.163 30.300 0.043 0.000 0.871 117 R HN 0.109 nan 8.270 nan 0.000 0.458 118 I N 2.977 123.570 120.570 0.039 0.000 2.307 118 I HA 0.306 4.474 4.170 -0.004 0.000 0.289 118 I C -2.282 173.856 176.117 0.034 0.000 1.021 118 I CA -3.602 57.718 61.300 0.034 0.000 1.224 118 I CB 0.804 38.824 38.000 0.033 0.000 1.376 118 I HN -0.154 nan 8.210 nan 0.000 0.470 119 P HA 0.258 nan 4.420 nan 0.000 0.269 119 P C -0.316 176.982 177.300 -0.002 0.000 1.209 119 P CA -0.228 62.874 63.100 0.003 0.000 0.776 119 P CB 0.687 32.381 31.700 -0.011 0.000 0.876 120 R N 1.257 121.741 120.500 -0.027 0.000 2.674 120 R HA 0.407 4.745 4.340 -0.004 0.000 0.266 120 R C 1.425 177.640 176.300 -0.142 0.000 1.016 120 R CA -0.703 55.360 56.100 -0.061 0.000 1.062 120 R CB 0.267 30.507 30.300 -0.101 0.000 1.142 120 R HN 0.380 nan 8.270 nan 0.000 0.517 121 L N 0.411 121.526 121.223 -0.181 0.000 2.141 121 L HA 0.013 4.350 4.340 -0.004 0.000 0.209 121 L C 0.284 176.951 176.870 -0.339 0.000 1.094 121 L CA 0.940 55.652 54.840 -0.213 0.000 0.763 121 L CB 0.125 42.075 42.059 -0.182 0.000 0.908 121 L HN 0.278 nan 8.230 nan 0.000 0.437 122 V N 1.876 121.450 119.914 -0.566 0.000 2.247 122 V HA 0.114 4.232 4.120 -0.004 0.000 0.262 122 V C -1.035 174.723 176.094 -0.560 0.000 1.096 122 V CA -0.987 60.837 62.300 -0.793 0.000 0.895 122 V CB 0.504 31.262 31.823 -1.775 0.000 1.141 122 V HN 0.079 nan 8.190 nan 0.000 0.478 123 P HA -0.260 nan 4.420 nan 0.000 0.218 123 P C 1.388 178.628 177.300 -0.100 0.000 1.154 123 P CA 1.577 64.578 63.100 -0.164 0.000 0.872 123 P CB 0.327 31.956 31.700 -0.118 0.000 0.790 124 R N -2.301 118.138 120.500 -0.101 0.000 2.189 124 R HA -0.065 4.272 4.340 -0.004 0.000 0.223 124 R C 0.704 177.097 176.300 0.154 0.000 1.092 124 R CA 0.294 56.408 56.100 0.023 0.000 0.989 124 R CB -0.373 29.952 30.300 0.042 0.000 0.876 124 R HN 0.250 nan 8.270 nan 0.000 0.457 125 W N 2.497 123.706 121.300 -0.151 0.000 2.489 125 W HA 0.003 4.660 4.660 -0.004 0.000 0.327 125 W C 0.899 177.367 176.519 -0.086 0.000 1.436 125 W CA -0.389 56.836 57.345 -0.200 0.000 1.315 125 W CB -0.066 29.035 29.460 -0.599 0.000 1.373 125 W HN 0.291 nan 8.180 nan 0.000 0.557 126 E N 0.817 121.140 120.200 0.206 0.000 2.606 126 E HA 0.183 4.530 4.350 -0.004 0.000 0.224 126 E C -0.114 176.585 176.600 0.166 0.000 0.930 126 E CA -0.165 56.337 56.400 0.170 0.000 1.125 126 E CB 0.518 30.287 29.700 0.115 0.000 1.123 126 E HN 0.213 nan 8.360 nan 0.000 0.522 127 K N 1.664 122.159 120.400 0.159 0.000 2.427 127 K HA 0.416 4.734 4.320 -0.004 0.000 0.252 127 K C -2.870 173.761 176.600 0.052 0.000 0.931 127 K CA -2.712 53.623 56.287 0.079 0.000 0.793 127 K CB 2.209 34.728 32.500 0.031 0.000 1.211 127 K HN -0.172 nan 8.250 nan 0.000 0.426 128 P HA -0.012 nan 4.420 nan 0.000 0.265 128 P C -0.772 176.311 177.300 -0.361 0.000 1.187 128 P CA 0.397 63.310 63.100 -0.312 0.000 0.766 128 P CB 0.411 31.932 31.700 -0.300 0.000 0.820 129 I N 4.092 124.386 120.570 -0.460 0.000 2.382 129 I HA 0.331 4.498 4.170 -0.004 0.000 0.286 129 I C 0.160 176.076 176.117 -0.335 0.000 1.002 129 I CA -0.556 60.398 61.300 -0.577 0.000 1.135 129 I CB 0.903 38.497 38.000 -0.676 0.000 1.288 129 I HN 0.130 nan 8.210 nan 0.000 0.448 130 I N 6.670 127.124 120.570 -0.194 0.000 2.331 130 I HA 0.346 4.513 4.170 -0.004 0.000 0.292 130 I C -0.275 175.893 176.117 0.086 0.000 0.998 130 I CA -0.655 60.625 61.300 -0.033 0.000 1.267 130 I CB 1.451 39.470 38.000 0.031 0.000 1.386 130 I HN 0.304 nan 8.210 nan 0.000 0.476 131 I N 5.362 125.985 120.570 0.089 0.000 2.339 131 I HA 0.344 4.511 4.170 -0.004 0.000 0.290 131 I C 0.622 176.795 176.117 0.093 0.000 0.994 131 I CA -0.185 61.174 61.300 0.099 0.000 1.191 131 I CB 1.216 39.237 38.000 0.034 0.000 1.343 131 I HN 0.580 nan 8.210 nan 0.000 0.458 132 G N 6.282 115.144 108.800 0.105 0.000 2.335 132 G HA2 0.531 4.488 3.960 -0.004 0.000 0.316 132 G HA3 0.531 4.488 3.960 -0.004 0.000 0.316 132 G C -0.348 174.506 174.900 -0.076 0.000 1.129 132 G CA -0.635 44.316 45.100 -0.248 0.000 0.899 132 G HN 0.604 nan 8.290 nan 0.000 0.448 133 R N 1.513 121.872 120.500 -0.235 0.000 2.343 133 R HA 0.233 4.570 4.340 -0.004 0.000 0.320 133 R C -0.927 175.170 176.300 -0.339 0.000 0.956 133 R CA -0.853 55.128 56.100 -0.200 0.000 0.836 133 R CB 0.714 30.892 30.300 -0.203 0.000 1.151 133 R HN 0.623 nan 8.270 nan 0.000 0.450 134 H N 3.711 122.342 119.070 -0.732 0.000 3.205 134 H HA 0.215 4.768 4.556 -0.005 0.000 0.262 134 H C -0.512 174.561 175.328 -0.425 0.000 1.333 134 H CA -0.123 55.332 56.048 -0.987 0.000 1.499 134 H CB 0.458 29.378 29.762 -1.403 0.000 1.609 134 H HN 0.641 nan 8.280 nan 0.000 0.498 135 A N 4.634 127.209 122.820 -0.409 0.000 3.202 135 A HA 0.139 4.457 4.320 -0.004 0.000 0.258 135 A C 0.779 178.169 177.584 -0.324 0.000 1.572 135 A CA -0.215 51.593 52.037 -0.381 0.000 1.241 135 A CB -0.800 18.022 19.000 -0.297 0.000 1.127 135 A HN 0.927 nan 8.150 nan 0.000 0.648 136 H N 0.434 119.147 119.070 -0.594 0.000 2.336 136 H HA 0.475 5.028 4.556 -0.005 0.000 0.307 136 H C 0.705 175.889 175.328 -0.240 0.000 1.056 136 H CA 0.906 56.718 56.048 -0.393 0.000 1.471 136 H CB 0.681 30.175 29.762 -0.448 0.000 1.502 136 H HN 0.519 nan 8.280 nan 0.000 0.630 137 G N 0.478 108.934 108.800 -0.573 0.000 2.078 137 G HA2 0.392 4.350 3.960 -0.004 0.000 0.297 137 G HA3 0.392 4.350 3.960 -0.004 0.000 0.297 137 G C -1.499 173.217 174.900 -0.305 0.000 1.370 137 G CA -0.349 44.419 45.100 -0.553 0.000 1.222 137 G HN 0.335 nan 8.290 nan 0.000 0.586 138 D N 0.849 121.187 120.400 -0.104 0.000 3.322 138 D HA 0.121 4.758 4.640 -0.004 0.000 0.154 138 D C 1.918 178.165 176.300 -0.090 0.000 1.217 138 D CA -0.137 53.856 54.000 -0.013 0.000 1.523 138 D CB 0.110 40.980 40.800 0.117 0.000 1.353 138 D HN 0.235 nan 8.370 nan 0.000 0.208 139 Q N -0.350 119.398 119.800 -0.087 0.000 2.291 139 Q HA -0.073 4.264 4.340 -0.004 0.000 0.206 139 Q C 1.383 177.139 176.000 -0.407 0.000 0.976 139 Q CA 1.217 56.840 55.803 -0.299 0.000 0.875 139 Q CB -0.169 28.290 28.738 -0.465 0.000 0.927 139 Q HN 0.415 nan 8.270 nan 0.000 0.450 140 Y N -0.908 119.321 120.300 -0.118 0.000 2.544 140 Y HA 0.089 4.636 4.550 -0.005 0.000 0.286 140 Y C 1.207 177.026 175.900 -0.134 0.000 1.141 140 Y CA 0.498 58.532 58.100 -0.109 0.000 1.299 140 Y CB 0.409 38.806 38.460 -0.106 0.000 1.030 140 Y HN -0.156 nan 8.280 nan 0.000 0.543 141 K N 0.344 120.685 120.400 -0.098 0.000 2.934 141 K HA 0.524 4.841 4.320 -0.004 0.000 0.210 141 K C -0.397 176.141 176.600 -0.104 0.000 1.122 141 K CA -0.138 56.078 56.287 -0.118 0.000 1.033 141 K CB 0.097 32.442 32.500 -0.258 0.000 0.779 141 K HN 0.059 nan 8.250 nan 0.000 0.459 142 A N -0.386 122.377 122.820 -0.096 0.000 2.264 142 A HA 0.578 4.895 4.320 -0.004 0.000 0.304 142 A C -0.384 177.195 177.584 -0.009 0.000 1.100 142 A CA -0.408 51.595 52.037 -0.056 0.000 0.839 142 A CB 1.011 19.944 19.000 -0.111 0.000 1.121 142 A HN 0.236 nan 8.150 nan 0.000 0.496 143 T N 0.638 115.202 114.554 0.017 0.000 2.807 143 T HA 0.568 4.915 4.350 -0.004 0.000 0.279 143 T C -1.531 173.168 174.700 -0.001 0.000 0.993 143 T CA -0.559 61.553 62.100 0.021 0.000 0.970 143 T CB 0.476 69.375 68.868 0.052 0.000 0.950 143 T HN 0.821 nan 8.240 nan 0.000 0.441 144 D N 2.421 122.813 120.400 -0.013 0.000 2.756 144 D HA 0.613 5.250 4.640 -0.004 0.000 0.226 144 D C -0.668 175.621 176.300 -0.018 0.000 1.186 144 D CA -0.453 53.534 54.000 -0.021 0.000 0.845 144 D CB 1.785 42.557 40.800 -0.046 0.000 1.610 144 D HN 0.670 nan 8.370 nan 0.000 0.465 145 T N -2.031 112.513 114.554 -0.017 0.000 2.731 145 T HA 0.598 4.945 4.350 -0.004 0.000 0.300 145 T C -0.404 174.276 174.700 -0.033 0.000 1.283 145 T CA -1.010 61.075 62.100 -0.024 0.000 1.005 145 T CB 0.725 69.579 68.868 -0.023 0.000 1.420 145 T HN 0.377 nan 8.240 nan 0.000 0.503 146 L N 0.848 122.045 121.223 -0.043 0.000 2.343 146 L HA 0.591 4.928 4.340 -0.004 0.000 0.275 146 L C -0.413 176.398 176.870 -0.098 0.000 1.056 146 L CA -1.351 53.455 54.840 -0.055 0.000 0.804 146 L CB 0.971 43.004 42.059 -0.044 0.000 1.203 146 L HN 0.495 nan 8.230 nan 0.000 0.440 147 I N 3.945 124.424 120.570 -0.151 0.000 2.355 147 I HA 0.221 4.388 4.170 -0.004 0.000 0.288 147 I C -1.290 174.713 176.117 -0.190 0.000 0.999 147 I CA -2.085 59.048 61.300 -0.278 0.000 1.163 147 I CB 1.555 39.144 38.000 -0.684 0.000 1.316 147 I HN 0.412 nan 8.210 nan 0.000 0.454 148 P HA -0.019 nan 4.420 nan 0.000 0.216 148 P C 0.589 177.848 177.300 -0.069 0.000 1.153 148 P CA 1.154 64.205 63.100 -0.082 0.000 0.848 148 P CB 1.140 32.801 31.700 -0.065 0.000 0.787 149 G N -1.491 107.255 108.800 -0.090 0.000 2.494 149 G HA2 0.405 4.362 3.960 -0.004 0.000 0.308 149 G HA3 0.405 4.362 3.960 -0.004 0.000 0.308 149 G C -3.222 171.662 174.900 -0.027 0.000 1.263 149 G CA -0.867 44.210 45.100 -0.040 0.000 0.840 149 G HN -0.188 nan 8.290 nan 0.000 0.479 150 P HA 0.400 nan 4.420 nan 0.000 0.264 150 P C 0.366 177.681 177.300 0.026 0.000 1.173 150 P CA 1.687 64.813 63.100 0.043 0.000 0.761 150 P CB 0.769 32.482 31.700 0.022 0.000 0.794 151 G N 0.477 109.314 108.800 0.062 0.000 2.358 151 G HA2 0.365 4.322 3.960 -0.004 0.000 0.303 151 G HA3 0.365 4.322 3.960 -0.004 0.000 0.303 151 G C -0.947 174.026 174.900 0.120 0.000 1.537 151 G CA -0.399 44.731 45.100 0.051 0.000 0.928 151 G HN 0.565 nan 8.290 nan 0.000 0.656 152 S N 0.230 115.981 115.700 0.085 0.000 2.610 152 S HA 0.773 5.241 4.470 -0.004 0.000 0.273 152 S C -0.077 174.621 174.600 0.163 0.000 1.274 152 S CA -0.764 57.499 58.200 0.104 0.000 1.023 152 S CB 1.812 65.043 63.200 0.052 0.000 0.962 152 S HN 1.360 nan 8.310 nan 0.000 0.523 153 L N 2.643 123.992 121.223 0.210 0.000 2.406 153 L HA 0.576 4.914 4.340 -0.004 0.000 0.272 153 L C -0.908 176.056 176.870 0.156 0.000 0.980 153 L CA -0.199 54.782 54.840 0.236 0.000 0.831 153 L CB 1.432 43.761 42.059 0.451 0.000 1.253 153 L HN 1.120 nan 8.230 nan 0.000 0.406 154 E N 5.214 125.485 120.200 0.117 0.000 2.317 154 E HA 0.408 4.755 4.350 -0.004 0.000 0.270 154 E C -1.565 175.089 176.600 0.090 0.000 0.885 154 E CA -0.948 55.508 56.400 0.094 0.000 0.760 154 E CB 3.089 32.834 29.700 0.074 0.000 1.227 154 E HN 0.534 nan 8.360 nan 0.000 0.434 155 L N 1.960 123.237 121.223 0.090 0.000 2.282 155 L HA 0.432 4.770 4.340 -0.004 0.000 0.288 155 L C -1.047 175.884 176.870 0.102 0.000 1.033 155 L CA -0.993 53.905 54.840 0.098 0.000 0.807 155 L CB 1.549 43.670 42.059 0.102 0.000 1.209 155 L HN 0.401 nan 8.230 nan 0.000 0.423 156 V N 4.692 124.670 119.914 0.107 0.000 2.483 156 V HA 0.295 4.413 4.120 -0.004 0.000 0.297 156 V C -1.022 175.160 176.094 0.147 0.000 1.027 156 V CA -0.713 61.651 62.300 0.107 0.000 0.855 156 V CB 1.681 33.542 31.823 0.063 0.000 0.995 156 V HN 0.541 nan 8.190 nan 0.000 0.424 157 Y N 4.651 124.969 120.300 0.030 0.000 2.364 157 Y HA 0.661 5.212 4.550 0.002 0.000 0.340 157 Y C -0.169 175.741 175.900 0.016 0.000 0.975 157 Y CA -0.636 57.478 58.100 0.023 0.000 1.089 157 Y CB 1.579 40.056 38.460 0.028 0.000 1.192 157 Y HN 0.554 nan 8.280 nan 0.000 0.454 158 K N 8.587 128.552 120.400 -0.725 0.000 2.535 158 K HA 0.330 4.647 4.320 -0.004 0.000 0.253 158 K C -2.726 173.376 176.600 -0.830 0.000 0.953 158 K CA -1.986 53.945 56.287 -0.593 0.000 0.863 158 K CB 1.556 33.896 32.500 -0.266 0.000 1.111 158 K HN 0.504 nan 8.250 nan 0.000 0.431 159 P HA 0.027 nan 4.420 nan 0.000 0.269 159 P C -0.057 177.127 177.300 -0.193 0.000 1.215 159 P CA -0.077 62.786 63.100 -0.395 0.000 0.780 159 P CB 1.215 32.860 31.700 -0.093 0.000 0.898 160 S N -0.312 115.332 115.700 -0.094 0.000 2.461 160 S HA -0.050 4.418 4.470 -0.004 0.000 0.228 160 S C 0.623 175.202 174.600 -0.035 0.000 1.005 160 S CA 0.885 59.051 58.200 -0.057 0.000 0.942 160 S CB -0.297 62.888 63.200 -0.026 0.000 0.776 160 S HN 0.638 nan 8.310 nan 0.000 0.514 161 D N 0.807 121.195 120.400 -0.020 0.000 2.375 161 D HA 0.242 4.880 4.640 -0.004 0.000 0.259 161 D C -2.160 174.139 176.300 -0.003 0.000 1.235 161 D CA -2.157 51.838 54.000 -0.007 0.000 0.924 161 D CB 1.361 42.165 40.800 0.006 0.000 1.143 161 D HN -0.042 nan 8.370 nan 0.000 0.529 162 P HA -0.078 nan 4.420 nan 0.000 0.236 162 P C 0.839 178.143 177.300 0.007 0.000 1.172 162 P CA 0.621 63.717 63.100 -0.007 0.000 0.759 162 P CB 0.394 32.084 31.700 -0.017 0.000 0.843 163 T N -0.762 113.797 114.554 0.007 0.000 2.976 163 T HA -0.041 4.307 4.350 -0.004 0.000 0.257 163 T C 1.868 176.578 174.700 0.017 0.000 1.051 163 T CA 2.060 64.166 62.100 0.010 0.000 1.141 163 T CB -0.465 68.407 68.868 0.006 0.000 0.881 163 T HN 0.344 nan 8.240 nan 0.000 0.461 164 T N -0.575 113.992 114.554 0.022 0.000 3.040 164 T HA 0.587 4.935 4.350 -0.004 0.000 0.252 164 T C 0.654 175.380 174.700 0.043 0.000 1.064 164 T CA 0.086 62.202 62.100 0.028 0.000 1.110 164 T CB 0.108 68.991 68.868 0.025 0.000 0.921 164 T HN 0.293 nan 8.240 nan 0.000 0.480 165 A N 0.939 123.795 122.820 0.060 0.000 2.374 165 A HA 0.719 5.036 4.320 -0.004 0.000 0.317 165 A C -0.625 177.023 177.584 0.106 0.000 1.094 165 A CA -0.937 51.161 52.037 0.102 0.000 0.765 165 A CB 1.393 20.494 19.000 0.168 0.000 1.268 165 A HN 0.402 nan 8.150 nan 0.000 0.438 166 Q N 1.746 121.625 119.800 0.133 0.000 2.214 166 Q HA 0.459 4.797 4.340 -0.004 0.000 0.251 166 Q C -2.334 173.781 176.000 0.192 0.000 0.936 166 Q CA -1.842 54.030 55.803 0.116 0.000 0.894 166 Q CB 1.788 30.578 28.738 0.086 0.000 1.252 166 Q HN 0.584 nan 8.270 nan 0.000 0.448 167 P HA 0.105 nan 4.420 nan 0.000 0.281 167 P C -1.314 176.094 177.300 0.179 0.000 1.249 167 P CA -0.346 62.821 63.100 0.112 0.000 0.810 167 P CB 1.019 32.720 31.700 0.001 0.000 1.008 168 Q N -0.066 119.880 119.800 0.243 0.000 2.304 168 Q HA 0.479 4.816 4.340 -0.004 0.000 0.270 168 Q C -0.702 175.380 176.000 0.136 0.000 1.035 168 Q CA -0.527 55.385 55.803 0.181 0.000 0.781 168 Q CB 2.282 31.135 28.738 0.192 0.000 1.261 168 Q HN 0.365 nan 8.270 nan 0.000 0.444 169 T N 3.602 118.212 114.554 0.092 0.000 2.934 169 T HA 0.552 4.899 4.350 -0.004 0.000 0.328 169 T C -1.112 173.629 174.700 0.068 0.000 1.068 169 T CA -0.430 61.715 62.100 0.075 0.000 1.018 169 T CB 0.007 68.908 68.868 0.054 0.000 1.009 169 T HN 0.423 nan 8.240 nan 0.000 0.471 170 L N 3.840 125.108 121.223 0.074 0.000 2.313 170 L HA 0.593 4.931 4.340 -0.004 0.000 0.283 170 L C 0.032 176.941 176.870 0.065 0.000 1.013 170 L CA -1.339 53.541 54.840 0.066 0.000 0.816 170 L CB 1.732 43.833 42.059 0.070 0.000 1.236 170 L HN 0.425 nan 8.230 nan 0.000 0.419 171 K N 2.327 122.761 120.400 0.056 0.000 2.349 171 K HA 0.193 4.511 4.320 -0.004 0.000 0.289 171 K C 0.159 176.800 176.600 0.069 0.000 1.064 171 K CA -0.034 56.288 56.287 0.058 0.000 0.947 171 K CB 1.088 33.611 32.500 0.040 0.000 1.007 171 K HN 0.429 nan 8.250 nan 0.000 0.478 172 V N 4.339 124.308 119.914 0.091 0.000 2.426 172 V HA 0.118 4.235 4.120 -0.004 0.000 0.242 172 V C -0.038 176.149 176.094 0.155 0.000 1.036 172 V CA 0.558 62.919 62.300 0.102 0.000 1.044 172 V CB -0.660 31.228 31.823 0.108 0.000 0.688 172 V HN 0.795 nan 8.190 nan 0.000 0.462 173 Y N -0.788 119.486 120.300 -0.042 0.000 2.620 173 Y HA 0.403 4.950 4.550 -0.005 0.000 0.331 173 Y C -2.024 173.829 175.900 -0.079 0.000 1.173 173 Y CA -1.625 56.392 58.100 -0.138 0.000 1.076 173 Y CB 1.570 39.817 38.460 -0.356 0.000 1.336 173 Y HN 0.035 nan 8.280 nan 0.000 0.459 174 D N 4.331 124.285 120.400 -0.744 0.000 2.464 174 D HA 0.194 4.831 4.640 -0.004 0.000 0.243 174 D C -1.062 174.739 176.300 -0.832 0.000 1.104 174 D CA -0.077 53.627 54.000 -0.493 0.000 0.883 174 D CB 0.553 41.171 40.800 -0.303 0.000 1.050 174 D HN 0.360 nan 8.370 nan 0.000 0.524 175 Y N 1.251 121.283 120.300 -0.445 0.000 2.480 175 Y HA 0.031 4.577 4.550 -0.005 0.000 0.338 175 Y C 1.885 177.701 175.900 -0.139 0.000 1.220 175 Y CA 0.137 58.123 58.100 -0.191 0.000 1.430 175 Y CB 0.886 39.400 38.460 0.090 0.000 1.311 175 Y HN 0.048 nan 8.280 nan 0.000 0.575 176 K N 1.165 121.621 120.400 0.095 0.000 2.402 176 K HA 0.352 4.670 4.320 -0.004 0.000 0.204 176 K C 0.350 177.004 176.600 0.089 0.000 1.056 176 K CA 0.344 56.661 56.287 0.050 0.000 1.069 176 K CB 1.187 33.693 32.500 0.009 0.000 0.888 176 K HN 0.864 nan 8.250 nan 0.000 0.546 177 G N 0.470 109.365 108.800 0.159 0.000 2.645 177 G HA2 0.279 4.236 3.960 -0.004 0.000 0.292 177 G HA3 0.279 4.236 3.960 -0.004 0.000 0.292 177 G C -0.912 174.079 174.900 0.151 0.000 1.415 177 G CA -0.528 44.645 45.100 0.122 0.000 0.785 177 G HN -0.007 nan 8.290 nan 0.000 0.483 178 S N -1.290 114.459 115.700 0.082 0.000 2.589 178 S HA 0.758 5.225 4.470 -0.004 0.000 0.265 178 S C 0.702 175.362 174.600 0.100 0.000 1.342 178 S CA 0.705 58.930 58.200 0.041 0.000 1.005 178 S CB 1.363 64.570 63.200 0.011 0.000 0.909 178 S HN 2.236 nan 8.310 nan 0.000 0.555 179 G N -0.541 108.286 108.800 0.045 0.000 2.450 179 G HA2 0.491 4.448 3.960 -0.004 0.000 0.273 179 G HA3 0.491 4.448 3.960 -0.004 0.000 0.273 179 G C -1.431 173.499 174.900 0.051 0.000 1.221 179 G CA 0.051 45.224 45.100 0.121 0.000 0.900 179 G HN 1.443 nan 8.290 nan 0.000 0.483 180 V N -0.426 119.564 119.914 0.125 0.000 3.007 180 V HA 0.916 5.033 4.120 -0.004 0.000 0.311 180 V C -0.565 175.607 176.094 0.131 0.000 1.120 180 V CA 0.242 62.577 62.300 0.059 0.000 0.980 180 V CB 1.656 33.488 31.823 0.016 0.000 1.033 180 V HN 2.123 nan 8.190 nan 0.000 0.429 181 A N 5.840 128.705 122.820 0.074 0.000 2.479 181 A HA 1.022 5.339 4.320 -0.004 0.000 0.296 181 A C -0.915 176.687 177.584 0.030 0.000 1.121 181 A CA -0.737 51.364 52.037 0.106 0.000 0.743 181 A CB 2.160 21.238 19.000 0.131 0.000 1.323 181 A HN 1.169 nan 8.150 nan 0.000 0.415 182 M N 0.205 119.818 119.600 0.021 0.000 2.426 182 M HA 0.588 5.065 4.480 -0.004 0.000 0.289 182 M C -1.782 174.517 176.300 -0.001 0.000 1.168 182 M CA -0.242 55.051 55.300 -0.012 0.000 0.933 182 M CB 2.114 34.679 32.600 -0.058 0.000 1.750 182 M HN 1.436 nan 8.290 nan 0.000 0.494 183 A N 4.965 127.792 122.820 0.010 0.000 2.486 183 A HA 0.947 5.264 4.320 -0.004 0.000 0.300 183 A C -1.198 176.418 177.584 0.053 0.000 1.048 183 A CA -0.737 51.326 52.037 0.044 0.000 0.696 183 A CB 1.834 20.885 19.000 0.085 0.000 1.278 183 A HN 0.974 nan 8.150 nan 0.000 0.405 184 M N 0.604 120.250 119.600 0.076 0.000 2.744 184 M HA 0.981 5.458 4.480 -0.004 0.000 0.283 184 M C -1.022 175.440 176.300 0.270 0.000 1.275 184 M CA -0.805 54.538 55.300 0.073 0.000 0.796 184 M CB 2.070 34.637 32.600 -0.056 0.000 1.739 184 M HN 1.266 nan 8.290 nan 0.000 0.454 185 Y N -1.638 118.810 120.300 0.246 0.000 2.764 185 Y HA 0.819 5.367 4.550 -0.003 0.000 0.331 185 Y C -1.995 174.073 175.900 0.280 0.000 1.280 185 Y CA -1.003 57.268 58.100 0.284 0.000 1.065 185 Y CB 1.305 39.861 38.460 0.160 0.000 1.319 185 Y HN 1.042 nan 8.280 nan 0.000 0.453 186 N N -1.386 117.604 118.700 0.483 0.000 3.185 186 N HA 0.612 5.350 4.740 -0.004 0.000 0.238 186 N C -1.989 173.701 175.510 0.301 0.000 1.451 186 N CA -0.401 52.895 53.050 0.409 0.000 0.888 186 N CB 2.193 40.868 38.487 0.312 0.000 1.413 186 N HN 1.041 nan 8.380 nan 0.000 0.511 187 T N -1.841 112.864 114.554 0.252 0.000 2.907 187 T HA 0.390 4.737 4.350 -0.004 0.000 0.292 187 T C -0.095 174.591 174.700 -0.023 0.000 1.043 187 T CA -0.541 61.612 62.100 0.089 0.000 1.003 187 T CB 1.509 70.437 68.868 0.099 0.000 1.084 187 T HN 0.306 nan 8.240 nan 0.000 0.483 188 D N 0.459 120.828 120.400 -0.053 0.000 2.144 188 D HA -0.099 4.539 4.640 -0.004 0.000 0.199 188 D C 1.760 178.033 176.300 -0.046 0.000 0.984 188 D CA 1.444 55.398 54.000 -0.076 0.000 0.834 188 D CB -0.070 40.696 40.800 -0.056 0.000 0.955 188 D HN 0.881 nan 8.370 nan 0.000 0.465 189 E N 0.232 120.415 120.200 -0.028 0.000 2.058 189 E HA -0.202 4.145 4.350 -0.004 0.000 0.194 189 E C 1.957 178.547 176.600 -0.017 0.000 0.997 189 E CA 1.340 57.728 56.400 -0.020 0.000 0.801 189 E CB -0.061 29.623 29.700 -0.027 0.000 0.746 189 E HN 0.076 nan 8.360 nan 0.000 0.450 190 S N -0.171 115.500 115.700 -0.048 0.000 2.368 190 S HA -0.100 4.367 4.470 -0.004 0.000 0.224 190 S C 1.985 176.659 174.600 0.124 0.000 1.029 190 S CA 1.114 59.304 58.200 -0.016 0.000 0.988 190 S CB -0.284 62.777 63.200 -0.232 0.000 0.838 190 S HN 0.349 nan 8.310 nan 0.000 0.462 191 I N 1.178 121.750 120.570 0.005 0.000 2.286 191 I HA -0.130 4.037 4.170 -0.004 0.000 0.248 191 I C 2.643 178.771 176.117 0.017 0.000 1.115 191 I CA 1.404 62.645 61.300 -0.099 0.000 1.392 191 I CB -0.383 37.381 38.000 -0.394 0.000 1.065 191 I HN 0.439 nan 8.210 nan 0.000 0.418 192 E N 1.154 121.354 120.200 0.000 0.000 2.077 192 E HA -0.192 4.155 4.350 -0.004 0.000 0.193 192 E C 2.301 178.965 176.600 0.106 0.000 0.989 192 E CA 1.312 57.720 56.400 0.013 0.000 0.800 192 E CB -0.171 29.561 29.700 0.054 0.000 0.746 192 E HN 0.521 nan 8.360 nan 0.000 0.452 193 G N 0.365 109.252 108.800 0.144 0.000 2.422 193 G HA2 -0.268 3.690 3.960 -0.004 0.000 0.218 193 G HA3 -0.268 3.690 3.960 -0.004 0.000 0.218 193 G C 1.388 176.424 174.900 0.227 0.000 1.140 193 G CA 0.399 45.610 45.100 0.185 0.000 0.775 193 G HN 0.401 nan 8.290 nan 0.000 0.545 194 F N 1.914 121.879 119.950 0.024 0.000 2.102 194 F HA 0.001 4.525 4.527 -0.005 0.000 0.298 194 F C 2.846 178.605 175.800 -0.068 0.000 1.105 194 F CA 1.131 59.157 58.000 0.043 0.000 1.239 194 F CB 0.132 39.071 39.000 -0.101 0.000 0.991 194 F HN 0.257 nan 8.300 nan 0.000 0.474 195 A N 0.246 122.751 122.820 -0.525 0.000 1.858 195 A HA -0.238 4.079 4.320 -0.004 0.000 0.216 195 A C 2.050 179.290 177.584 -0.574 0.000 1.190 195 A CA 1.782 52.998 52.037 -1.369 0.000 0.617 195 A CB -1.449 16.684 19.000 -1.445 0.000 0.827 195 A HN 0.564 nan 8.150 nan 0.000 0.443 196 H N 0.050 119.019 119.070 -0.168 0.000 2.319 196 H HA -0.107 4.446 4.556 -0.005 0.000 0.297 196 H C 2.599 177.892 175.328 -0.060 0.000 1.097 196 H CA 1.904 57.949 56.048 -0.005 0.000 1.285 196 H CB -0.347 29.464 29.762 0.081 0.000 1.368 196 H HN 0.480 nan 8.280 nan 0.000 0.495 197 S N 0.109 115.892 115.700 0.138 0.000 2.368 197 S HA -0.110 4.358 4.470 -0.004 0.000 0.225 197 S C 2.484 177.153 174.600 0.115 0.000 1.030 197 S CA 1.139 59.444 58.200 0.175 0.000 0.999 197 S CB -0.068 63.333 63.200 0.335 0.000 0.844 197 S HN 0.358 nan 8.310 nan 0.000 0.459 198 S N 1.171 116.906 115.700 0.057 0.000 2.356 198 S HA -0.012 4.455 4.470 -0.004 0.000 0.223 198 S C 1.557 175.982 174.600 -0.292 0.000 1.032 198 S CA 1.181 59.356 58.200 -0.042 0.000 1.005 198 S CB -0.503 62.567 63.200 -0.216 0.000 0.867 198 S HN 0.504 nan 8.310 nan 0.000 0.449 199 F N 1.844 121.593 119.950 -0.335 0.000 2.134 199 F HA -0.072 4.452 4.527 -0.005 0.000 0.299 199 F C 2.431 178.037 175.800 -0.323 0.000 1.097 199 F CA 0.996 58.731 58.000 -0.441 0.000 1.264 199 F CB -0.233 38.015 39.000 -1.253 0.000 1.001 199 F HN 0.075 nan 8.300 nan 0.000 0.479 200 K N -0.014 120.283 120.400 -0.171 0.000 2.057 200 K HA -0.190 4.128 4.320 -0.004 0.000 0.207 200 K C 1.977 178.563 176.600 -0.025 0.000 1.049 200 K CA 1.312 57.600 56.287 0.001 0.000 0.931 200 K CB -0.557 31.997 32.500 0.090 0.000 0.714 200 K HN 0.192 nan 8.250 nan 0.000 0.440 201 L N 0.917 122.050 121.223 -0.150 0.000 2.093 201 L HA -0.111 4.226 4.340 -0.004 0.000 0.208 201 L C 2.188 178.935 176.870 -0.205 0.000 1.085 201 L CA 1.466 56.142 54.840 -0.274 0.000 0.755 201 L CB -0.371 41.222 42.059 -0.777 0.000 0.904 201 L HN 0.098 nan 8.230 nan 0.000 0.435 202 A N -0.277 122.459 122.820 -0.140 0.000 1.898 202 A HA -0.168 4.149 4.320 -0.004 0.000 0.216 202 A C 2.249 179.723 177.584 -0.183 0.000 1.181 202 A CA 2.006 53.978 52.037 -0.108 0.000 0.620 202 A CB -0.818 18.210 19.000 0.046 0.000 0.819 202 A HN 0.481 nan 8.150 nan 0.000 0.442 203 I N -0.246 120.246 120.570 -0.130 0.000 2.226 203 I HA -0.240 3.927 4.170 -0.004 0.000 0.245 203 I C 2.290 178.353 176.117 -0.090 0.000 1.100 203 I CA 1.867 63.087 61.300 -0.134 0.000 1.374 203 I CB -0.329 37.690 38.000 0.031 0.000 1.057 203 I HN 0.413 nan 8.210 nan 0.000 0.413 204 D N 0.901 121.266 120.400 -0.058 0.000 2.144 204 D HA -0.191 4.446 4.640 -0.004 0.000 0.199 204 D C 2.050 178.305 176.300 -0.075 0.000 0.984 204 D CA 1.392 55.361 54.000 -0.053 0.000 0.834 204 D CB 0.156 40.932 40.800 -0.040 0.000 0.955 204 D HN 0.011 nan 8.370 nan 0.000 0.465 205 K N 0.193 120.535 120.400 -0.095 0.000 2.356 205 K HA 0.073 4.390 4.320 -0.004 0.000 0.195 205 K C 0.152 176.700 176.600 -0.086 0.000 1.037 205 K CA 0.126 56.361 56.287 -0.087 0.000 1.014 205 K CB 0.290 32.733 32.500 -0.094 0.000 0.815 205 K HN 0.180 nan 8.250 nan 0.000 0.507 206 K N 1.003 121.331 120.400 -0.120 0.000 3.244 206 K HA -0.170 4.148 4.320 -0.004 0.000 0.270 206 K C -0.730 175.807 176.600 -0.106 0.000 1.016 206 K CA 0.367 56.573 56.287 -0.136 0.000 0.754 206 K CB -1.746 30.699 32.500 -0.092 0.000 1.326 206 K HN 0.118 nan 8.250 nan 0.000 0.465 207 L N 0.091 121.246 121.223 -0.114 0.000 2.371 207 L HA 0.416 4.754 4.340 -0.004 0.000 0.262 207 L C 0.408 177.261 176.870 -0.029 0.000 1.006 207 L CA -1.405 53.417 54.840 -0.030 0.000 0.818 207 L CB 1.533 43.599 42.059 0.011 0.000 1.354 207 L HN 0.055 nan 8.230 nan 0.000 0.415 208 N N 1.742 120.476 118.700 0.056 0.000 2.416 208 N HA 0.282 5.019 4.740 -0.004 0.000 0.246 208 N C -0.859 174.661 175.510 0.016 0.000 1.260 208 N CA 0.020 53.077 53.050 0.011 0.000 0.897 208 N CB 1.178 39.643 38.487 -0.037 0.000 1.110 208 N HN 0.425 nan 8.380 nan 0.000 0.439 209 L N 2.056 123.261 121.223 -0.031 0.000 2.341 209 L HA 0.513 4.850 4.340 -0.004 0.000 0.278 209 L C -1.410 175.331 176.870 -0.214 0.000 1.005 209 L CA -0.671 54.213 54.840 0.072 0.000 0.818 209 L CB 0.657 42.913 42.059 0.327 0.000 1.259 209 L HN 0.380 nan 8.230 nan 0.000 0.418 210 F N 5.004 125.013 119.950 0.099 0.000 2.518 210 F HA 0.441 4.965 4.527 -0.005 0.000 0.323 210 F C -0.413 175.359 175.800 -0.046 0.000 1.129 210 F CA -0.678 57.284 58.000 -0.064 0.000 0.920 210 F CB 2.041 40.964 39.000 -0.128 0.000 1.160 210 F HN 0.247 nan 8.300 nan 0.000 0.440 211 L N 2.810 124.066 121.223 0.054 0.000 2.307 211 L HA 0.739 5.077 4.340 -0.004 0.000 0.284 211 L C -0.658 176.109 176.870 -0.171 0.000 1.023 211 L CA 0.136 54.927 54.840 -0.082 0.000 0.810 211 L CB 1.489 43.416 42.059 -0.221 0.000 1.231 211 L HN 0.509 nan 8.230 nan 0.000 0.423 212 S N 2.422 118.034 115.700 -0.146 0.000 2.513 212 S HA 0.910 5.377 4.470 -0.004 0.000 0.299 212 S C -0.473 174.063 174.600 -0.106 0.000 1.087 212 S CA -0.307 57.768 58.200 -0.209 0.000 1.012 212 S CB 1.774 64.889 63.200 -0.142 0.000 1.044 212 S HN 0.910 nan 8.310 nan 0.000 0.485 213 T N -0.749 113.771 114.554 -0.056 0.000 2.671 213 T HA 0.626 4.974 4.350 -0.004 0.000 0.300 213 T C -1.050 173.680 174.700 0.049 0.000 1.238 213 T CA -0.814 61.304 62.100 0.030 0.000 1.020 213 T CB 1.359 70.313 68.868 0.144 0.000 1.503 213 T HN 0.276 nan 8.240 nan 0.000 0.497 214 K N 0.812 121.241 120.400 0.048 0.000 3.135 214 K HA 0.337 4.654 4.320 -0.004 0.000 0.210 214 K C 0.986 177.626 176.600 0.066 0.000 1.176 214 K CA -0.257 56.055 56.287 0.041 0.000 1.064 214 K CB -1.169 31.337 32.500 0.009 0.000 1.009 214 K HN 0.716 nan 8.250 nan 0.000 0.472 215 N N -1.602 117.164 118.700 0.110 0.000 2.635 215 N HA -0.171 4.567 4.740 -0.004 0.000 0.191 215 N C 0.760 176.309 175.510 0.064 0.000 1.155 215 N CA 1.304 54.408 53.050 0.090 0.000 0.927 215 N CB 0.122 38.644 38.487 0.059 0.000 0.976 215 N HN 0.223 nan 8.380 nan 0.000 0.448 216 T N -2.200 112.390 114.554 0.059 0.000 2.978 216 T HA 0.103 4.451 4.350 -0.004 0.000 0.262 216 T C 1.531 176.248 174.700 0.029 0.000 1.063 216 T CA 0.429 62.553 62.100 0.040 0.000 1.140 216 T CB -0.032 68.856 68.868 0.032 0.000 0.886 216 T HN 0.118 nan 8.240 nan 0.000 0.470 217 I N 0.318 120.904 120.570 0.027 0.000 3.039 217 I HA 0.334 4.502 4.170 -0.004 0.000 0.270 217 I C 0.859 176.990 176.117 0.024 0.000 1.150 217 I CA 0.456 61.765 61.300 0.015 0.000 1.448 217 I CB 0.064 38.063 38.000 -0.001 0.000 1.197 217 I HN 0.125 nan 8.210 nan 0.000 0.450 218 L N 1.620 122.866 121.223 0.039 0.000 2.556 218 L HA 0.239 4.576 4.340 -0.004 0.000 0.245 218 L C 1.230 178.165 176.870 0.108 0.000 1.174 218 L CA -0.125 54.757 54.840 0.070 0.000 1.117 218 L CB -0.049 42.050 42.059 0.067 0.000 1.409 218 L HN 0.129 nan 8.230 nan 0.000 0.411 219 K N 0.269 120.718 120.400 0.082 0.000 2.152 219 K HA -0.207 4.111 4.320 -0.004 0.000 0.206 219 K C 1.653 178.309 176.600 0.093 0.000 1.048 219 K CA 1.344 57.676 56.287 0.074 0.000 0.933 219 K CB 0.190 32.720 32.500 0.051 0.000 0.721 219 K HN 0.202 nan 8.250 nan 0.000 0.447 220 K N -0.105 120.366 120.400 0.119 0.000 2.078 220 K HA -0.007 4.310 4.320 -0.004 0.000 0.203 220 K C 1.853 178.558 176.600 0.175 0.000 1.043 220 K CA 0.754 57.113 56.287 0.120 0.000 0.960 220 K CB -0.364 32.200 32.500 0.106 0.000 0.761 220 K HN 0.044 nan 8.250 nan 0.000 0.448 221 Y N 1.707 122.075 120.300 0.113 0.000 2.036 221 Y HA -0.288 4.259 4.550 -0.005 0.000 0.273 221 Y C 1.671 177.747 175.900 0.293 0.000 1.135 221 Y CA 2.259 60.471 58.100 0.186 0.000 1.106 221 Y CB -0.123 38.428 38.460 0.151 0.000 0.976 221 Y HN 0.155 nan 8.280 nan 0.000 0.483 222 D N -0.905 119.772 120.400 0.461 0.000 2.219 222 D HA -0.091 4.546 4.640 -0.004 0.000 0.205 222 D C 2.219 178.683 176.300 0.274 0.000 0.970 222 D CA 1.239 55.444 54.000 0.341 0.000 0.851 222 D CB -0.788 40.115 40.800 0.170 0.000 0.943 222 D HN 0.530 nan 8.370 nan 0.000 0.488 223 G N 0.332 109.242 108.800 0.183 0.000 2.471 223 G HA2 -0.278 3.679 3.960 -0.004 0.000 0.219 223 G HA3 -0.278 3.679 3.960 -0.004 0.000 0.219 223 G C 1.801 176.767 174.900 0.111 0.000 1.125 223 G CA 0.322 45.477 45.100 0.093 0.000 0.775 223 G HN 0.123 nan 8.290 nan 0.000 0.548 224 R N 0.090 120.683 120.500 0.156 0.000 2.075 224 R HA 0.077 4.414 4.340 -0.004 0.000 0.232 224 R C 2.102 178.458 176.300 0.094 0.000 1.126 224 R CA 0.927 57.071 56.100 0.073 0.000 0.963 224 R CB -0.829 29.455 30.300 -0.028 0.000 0.858 224 R HN 0.349 nan 8.270 nan 0.000 0.435 225 F N 0.837 120.828 119.950 0.068 0.000 2.102 225 F HA -0.082 4.442 4.527 -0.005 0.000 0.298 225 F C 2.298 178.155 175.800 0.094 0.000 1.105 225 F CA 1.807 59.870 58.000 0.106 0.000 1.239 225 F CB -0.526 38.517 39.000 0.072 0.000 0.991 225 F HN 0.079 nan 8.300 nan 0.000 0.474 226 K N 0.412 120.939 120.400 0.212 0.000 2.009 226 K HA -0.204 4.114 4.320 -0.004 0.000 0.210 226 K C 1.762 178.446 176.600 0.140 0.000 1.049 226 K CA 2.081 58.414 56.287 0.076 0.000 0.929 226 K CB -0.275 32.088 32.500 -0.228 0.000 0.714 226 K HN 0.068 nan 8.250 nan 0.000 0.440 227 D N 0.790 121.247 120.400 0.095 0.000 2.092 227 D HA -0.176 4.462 4.640 -0.004 0.000 0.193 227 D C 1.990 178.356 176.300 0.110 0.000 0.994 227 D CA 1.354 55.404 54.000 0.083 0.000 0.828 227 D CB -0.204 40.623 40.800 0.045 0.000 0.963 227 D HN 0.312 nan 8.370 nan 0.000 0.450 228 I N -0.082 120.559 120.570 0.119 0.000 2.286 228 I HA -0.250 3.918 4.170 -0.004 0.000 0.248 228 I C 2.102 178.309 176.117 0.149 0.000 1.115 228 I CA 0.577 61.934 61.300 0.095 0.000 1.392 228 I CB -0.113 37.914 38.000 0.046 0.000 1.065 228 I HN -0.111 nan 8.210 nan 0.000 0.418 229 F N 0.747 120.719 119.950 0.037 0.000 2.146 229 F HA -0.226 4.298 4.527 -0.005 0.000 0.298 229 F C 2.711 178.543 175.800 0.053 0.000 1.096 229 F CA 1.383 59.422 58.000 0.064 0.000 1.275 229 F CB -0.500 38.545 39.000 0.074 0.000 1.008 229 F HN 0.050 nan 8.300 nan 0.000 0.480 230 Q N 0.603 120.572 119.800 0.282 0.000 2.050 230 Q HA -0.201 4.136 4.340 -0.004 0.000 0.202 230 Q C 2.159 178.223 176.000 0.107 0.000 0.980 230 Q CA 1.780 57.713 55.803 0.217 0.000 0.840 230 Q CB -0.395 28.460 28.738 0.194 0.000 0.898 230 Q HN 0.507 nan 8.270 nan 0.000 0.424 231 E N -0.692 119.538 120.200 0.049 0.000 2.031 231 E HA -0.133 4.215 4.350 -0.004 0.000 0.193 231 E C 2.115 178.651 176.600 -0.107 0.000 0.994 231 E CA 1.364 57.752 56.400 -0.021 0.000 0.800 231 E CB -0.017 29.673 29.700 -0.017 0.000 0.752 231 E HN 0.081 nan 8.360 nan 0.000 0.447 232 V N 0.932 120.756 119.914 -0.150 0.000 2.332 232 V HA -0.285 3.832 4.120 -0.004 0.000 0.248 232 V C 2.059 177.900 176.094 -0.423 0.000 1.055 232 V CA 1.919 64.044 62.300 -0.291 0.000 1.038 232 V CB -0.588 31.003 31.823 -0.387 0.000 0.651 232 V HN 0.319 nan 8.190 nan 0.000 0.450 233 Y N 1.593 121.477 120.300 -0.693 0.000 2.070 233 Y HA -0.281 4.267 4.550 -0.005 0.000 0.280 233 Y C 2.540 178.125 175.900 -0.526 0.000 1.148 233 Y CA 2.266 59.775 58.100 -0.985 0.000 1.125 233 Y CB -0.403 37.595 38.460 -0.770 0.000 0.975 233 Y HN 0.379 nan 8.280 nan 0.000 0.492 234 E N -0.171 119.805 120.200 -0.374 0.000 2.150 234 E HA -0.155 4.192 4.350 -0.004 0.000 0.193 234 E C 2.295 178.693 176.600 -0.337 0.000 0.985 234 E CA 0.856 57.038 56.400 -0.363 0.000 0.814 234 E CB -0.313 29.307 29.700 -0.133 0.000 0.752 234 E HN 0.576 nan 8.360 nan 0.000 0.466 235 A N 0.629 123.270 122.820 -0.299 0.000 1.968 235 A HA -0.160 4.157 4.320 -0.004 0.000 0.217 235 A C 1.825 179.200 177.584 -0.348 0.000 1.169 235 A CA 1.327 53.207 52.037 -0.262 0.000 0.638 235 A CB 0.071 18.954 19.000 -0.194 0.000 0.812 235 A HN 0.160 nan 8.150 nan 0.000 0.446 236 Q N -3.858 115.621 119.800 -0.535 0.000 2.063 236 Q HA 0.187 4.524 4.340 -0.004 0.000 0.234 236 Q C 0.523 175.983 176.000 -0.900 0.000 0.748 236 Q CA 0.122 55.487 55.803 -0.729 0.000 0.915 236 Q CB 0.642 28.821 28.738 -0.931 0.000 1.188 236 Q HN 0.761 nan 8.270 nan 0.000 0.456 237 Y N -0.185 119.827 120.300 -0.480 0.000 2.444 237 Y HA 0.242 4.789 4.550 -0.005 0.000 0.252 237 Y C 1.984 177.607 175.900 -0.462 0.000 1.091 237 Y CA -0.187 57.671 58.100 -0.403 0.000 1.276 237 Y CB 0.561 38.725 38.460 -0.494 0.000 1.170 237 Y HN -0.114 nan 8.280 nan 0.000 0.517 238 K N 0.690 120.632 120.400 -0.762 0.000 2.059 238 K HA -0.216 4.101 4.320 -0.004 0.000 0.212 238 K C 2.009 178.491 176.600 -0.196 0.000 1.050 238 K CA 2.034 57.865 56.287 -0.760 0.000 0.927 238 K CB -0.158 31.848 32.500 -0.823 0.000 0.714 238 K HN 0.167 nan 8.250 nan 0.000 0.447 239 S N 0.621 116.227 115.700 -0.157 0.000 2.368 239 S HA -0.114 4.353 4.470 -0.004 0.000 0.225 239 S C 1.658 176.274 174.600 0.028 0.000 1.030 239 S CA 1.447 59.615 58.200 -0.054 0.000 0.999 239 S CB -0.112 63.043 63.200 -0.075 0.000 0.844 239 S HN 0.344 nan 8.310 nan 0.000 0.459 240 K N 0.106 120.549 120.400 0.072 0.000 2.097 240 K HA -0.031 4.286 4.320 -0.004 0.000 0.206 240 K C 1.704 178.408 176.600 0.174 0.000 1.049 240 K CA 1.106 57.468 56.287 0.125 0.000 0.933 240 K CB -0.285 32.324 32.500 0.181 0.000 0.717 240 K HN 0.229 nan 8.250 nan 0.000 0.442 241 F N 2.134 122.097 119.950 0.022 0.000 2.102 241 F HA -0.135 4.389 4.527 -0.004 0.000 0.298 241 F C 2.121 177.900 175.800 -0.035 0.000 1.105 241 F CA 1.356 59.379 58.000 0.038 0.000 1.239 241 F CB -0.306 38.790 39.000 0.160 0.000 0.991 241 F HN 0.066 nan 8.300 nan 0.000 0.474 242 E N -0.476 119.823 120.200 0.164 0.000 2.110 242 E HA -0.242 4.105 4.350 -0.004 0.000 0.193 242 E C 2.068 178.681 176.600 0.022 0.000 0.988 242 E CA 1.253 57.693 56.400 0.067 0.000 0.804 242 E CB -0.305 29.435 29.700 0.067 0.000 0.745 242 E HN 0.574 nan 8.360 nan 0.000 0.458 243 Q N 0.146 119.958 119.800 0.021 0.000 2.172 243 Q HA -0.039 4.298 4.340 -0.004 0.000 0.200 243 Q C 2.073 178.061 176.000 -0.020 0.000 0.964 243 Q CA 0.734 56.539 55.803 0.003 0.000 0.855 243 Q CB 0.117 28.858 28.738 0.004 0.000 0.918 243 Q HN 0.309 nan 8.270 nan 0.000 0.444 244 L N -0.870 120.325 121.223 -0.047 0.000 2.509 244 L HA 0.150 4.488 4.340 -0.004 0.000 0.222 244 L C 1.072 177.881 176.870 -0.102 0.000 1.123 244 L CA 0.381 55.169 54.840 -0.087 0.000 0.856 244 L CB 0.040 42.008 42.059 -0.152 0.000 0.985 244 L HN 0.386 nan 8.230 nan 0.000 0.456 245 G N 1.669 110.403 108.800 -0.110 0.000 2.160 245 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.244 245 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.244 245 G C 0.202 174.954 174.900 -0.246 0.000 1.022 245 G CA 0.541 45.566 45.100 -0.125 0.000 0.741 245 G HN 0.460 nan 8.290 nan 0.000 0.508 246 I N -2.761 117.597 120.570 -0.353 0.000 2.750 246 I HA 0.836 5.004 4.170 -0.004 0.000 0.308 246 I C 0.052 175.950 176.117 -0.366 0.000 1.016 246 I CA -1.450 59.645 61.300 -0.341 0.000 1.098 246 I CB 1.684 39.431 38.000 -0.420 0.000 1.279 246 I HN 0.037 nan 8.210 nan 0.000 0.454 247 H N 2.174 121.360 119.070 0.193 0.000 2.690 247 H HA 0.355 4.908 4.556 -0.005 0.000 0.368 247 H C -1.840 173.630 175.328 0.238 0.000 1.150 247 H CA -0.490 55.725 56.048 0.278 0.000 1.174 247 H CB 2.619 32.418 29.762 0.061 0.000 1.684 247 H HN 0.750 nan 8.280 nan 0.000 0.538 248 Y N 0.990 121.369 120.300 0.132 0.000 2.387 248 Y HA 0.425 4.972 4.550 -0.005 0.000 0.336 248 Y C -0.582 175.178 175.900 -0.234 0.000 1.067 248 Y CA -0.385 57.621 58.100 -0.157 0.000 1.114 248 Y CB 1.618 39.774 38.460 -0.507 0.000 1.208 248 Y HN 0.719 nan 8.280 nan 0.000 0.458 249 E N 3.135 122.454 120.200 -1.469 0.000 2.380 249 E HA 0.135 4.482 4.350 -0.004 0.000 0.281 249 E C -2.121 174.002 176.600 -0.795 0.000 0.999 249 E CA -0.891 54.922 56.400 -0.979 0.000 0.800 249 E CB 1.248 30.714 29.700 -0.390 0.000 1.228 249 E HN 0.848 nan 8.360 nan 0.000 0.436 250 H N 3.023 121.794 119.070 -0.498 0.000 2.473 250 H HA 0.541 5.095 4.556 -0.004 0.000 0.327 250 H C -0.964 174.306 175.328 -0.096 0.000 1.105 250 H CA -0.269 55.651 56.048 -0.213 0.000 1.280 250 H CB 0.768 30.477 29.762 -0.089 0.000 1.450 250 H HN 0.194 nan 8.280 nan 0.000 0.492 251 R N 3.839 123.854 120.500 -0.808 0.000 2.725 251 R HA 0.239 4.577 4.340 -0.004 0.000 0.277 251 R C -1.277 174.656 176.300 -0.612 0.000 0.987 251 R CA -1.321 54.471 56.100 -0.513 0.000 0.901 251 R CB 1.792 31.921 30.300 -0.286 0.000 1.207 251 R HN 0.630 nan 8.270 nan 0.000 0.463 252 L N 2.624 123.675 121.223 -0.287 0.000 2.453 252 L HA 0.077 4.414 4.340 -0.004 0.000 0.272 252 L C 1.611 178.393 176.870 -0.147 0.000 1.182 252 L CA 0.341 55.097 54.840 -0.141 0.000 0.858 252 L CB 0.335 42.370 42.059 -0.040 0.000 1.120 252 L HN 0.752 nan 8.230 nan 0.000 0.474 253 I N 2.634 123.139 120.570 -0.107 0.000 2.236 253 I HA -0.306 3.861 4.170 -0.004 0.000 0.249 253 I C 1.503 177.577 176.117 -0.071 0.000 1.102 253 I CA 1.736 62.985 61.300 -0.085 0.000 1.365 253 I CB -0.229 37.744 38.000 -0.045 0.000 1.051 253 I HN 0.842 nan 8.210 nan 0.000 0.420 254 D N 0.608 120.975 120.400 -0.055 0.000 2.104 254 D HA -0.186 4.451 4.640 -0.004 0.000 0.194 254 D C 1.831 178.092 176.300 -0.064 0.000 0.994 254 D CA 1.655 55.628 54.000 -0.046 0.000 0.830 254 D CB -0.433 40.347 40.800 -0.033 0.000 0.959 254 D HN 0.436 nan 8.370 nan 0.000 0.452 255 D N -0.271 120.077 120.400 -0.087 0.000 2.084 255 D HA -0.095 4.542 4.640 -0.004 0.000 0.196 255 D C 2.089 178.295 176.300 -0.158 0.000 0.985 255 D CA 0.476 54.410 54.000 -0.111 0.000 0.826 255 D CB -0.289 40.440 40.800 -0.119 0.000 0.978 255 D HN 0.020 nan 8.370 nan 0.000 0.456 256 M N 0.696 120.176 119.600 -0.201 0.000 2.110 256 M HA -0.168 4.310 4.480 -0.004 0.000 0.257 256 M C 2.362 178.552 176.300 -0.183 0.000 1.071 256 M CA 1.030 56.166 55.300 -0.274 0.000 1.096 256 M CB -0.867 31.587 32.600 -0.243 0.000 1.300 256 M HN -0.065 nan 8.290 nan 0.000 0.411 257 V N 0.198 120.055 119.914 -0.096 0.000 2.324 257 V HA -0.307 3.811 4.120 -0.004 0.000 0.250 257 V C 2.531 178.622 176.094 -0.005 0.000 1.060 257 V CA 2.118 64.403 62.300 -0.025 0.000 1.042 257 V CB -0.932 30.884 31.823 -0.011 0.000 0.650 257 V HN 0.597 nan 8.190 nan 0.000 0.450 258 A N -1.380 121.419 122.820 -0.035 0.000 1.898 258 A HA -0.286 4.032 4.320 -0.004 0.000 0.216 258 A C 2.193 179.762 177.584 -0.024 0.000 1.181 258 A CA 1.998 54.022 52.037 -0.022 0.000 0.620 258 A CB -0.545 18.433 19.000 -0.037 0.000 0.819 258 A HN 0.642 nan 8.150 nan 0.000 0.442 259 Q N -0.949 118.799 119.800 -0.087 0.000 2.079 259 Q HA -0.173 4.164 4.340 -0.004 0.000 0.200 259 Q C 2.097 178.062 176.000 -0.058 0.000 0.974 259 Q CA 1.698 57.425 55.803 -0.126 0.000 0.840 259 Q CB -0.214 28.355 28.738 -0.282 0.000 0.898 259 Q HN 0.716 nan 8.270 nan 0.000 0.430 260 M N 0.754 120.340 119.600 -0.024 0.000 2.080 260 M HA -0.184 4.293 4.480 -0.004 0.000 0.260 260 M C 2.044 178.562 176.300 0.365 0.000 1.068 260 M CA 1.867 57.274 55.300 0.178 0.000 1.109 260 M CB -0.240 32.460 32.600 0.167 0.000 1.342 260 M HN 0.495 nan 8.290 nan 0.000 0.405 261 I N -2.572 118.188 120.570 0.317 0.000 3.111 261 I HA -0.104 4.063 4.170 -0.004 0.000 0.272 261 I C 1.437 177.702 176.117 0.247 0.000 1.268 261 I CA 1.104 62.625 61.300 0.370 0.000 1.467 261 I CB -0.353 37.740 38.000 0.156 0.000 1.087 261 I HN 0.193 nan 8.210 nan 0.000 0.467 262 K N 1.486 121.996 120.400 0.182 0.000 2.374 262 K HA 0.164 4.482 4.320 -0.004 0.000 0.196 262 K C 0.983 177.677 176.600 0.158 0.000 1.023 262 K CA 0.313 56.669 56.287 0.114 0.000 1.103 262 K CB 0.352 32.880 32.500 0.048 0.000 0.848 262 K HN 0.569 nan 8.250 nan 0.000 0.528 263 S N 0.151 116.005 115.700 0.256 0.000 2.683 263 S HA 0.230 4.698 4.470 -0.004 0.000 0.271 263 S C 0.605 175.395 174.600 0.317 0.000 1.183 263 S CA -0.570 57.782 58.200 0.255 0.000 0.996 263 S CB 1.225 64.613 63.200 0.313 0.000 1.053 263 S HN -0.011 nan 8.310 nan 0.000 0.558 264 K N 0.274 120.820 120.400 0.244 0.000 2.399 264 K HA 0.356 4.673 4.320 -0.004 0.000 0.204 264 K C 0.898 177.578 176.600 0.134 0.000 1.023 264 K CA 0.287 56.703 56.287 0.215 0.000 1.127 264 K CB -0.100 32.490 32.500 0.150 0.000 0.856 264 K HN 0.951 nan 8.250 nan 0.000 0.514 265 G N 0.518 109.340 108.800 0.037 0.000 2.693 265 G HA2 -0.081 3.876 3.960 -0.004 0.000 0.226 265 G HA3 -0.081 3.876 3.960 -0.004 0.000 0.226 265 G C 0.275 175.090 174.900 -0.141 0.000 1.354 265 G CA -0.393 44.527 45.100 -0.299 0.000 0.873 265 G HN 0.515 nan 8.290 nan 0.000 0.562 266 G N -2.288 106.304 108.800 -0.346 0.000 2.467 266 G HA2 0.475 4.433 3.960 -0.004 0.000 0.242 266 G HA3 0.475 4.433 3.960 -0.004 0.000 0.242 266 G C 0.041 174.993 174.900 0.087 0.000 1.127 266 G CA 0.800 45.847 45.100 -0.087 0.000 0.924 266 G HN 2.445 nan 8.290 nan 0.000 0.499 267 F N -2.397 117.586 119.950 0.054 0.000 2.858 267 F HA 0.789 5.314 4.527 -0.005 0.000 0.319 267 F C -0.776 175.091 175.800 0.112 0.000 1.166 267 F CA -2.282 55.794 58.000 0.126 0.000 0.899 267 F CB 0.860 40.044 39.000 0.306 0.000 1.332 267 F HN 0.098 nan 8.300 nan 0.000 0.461 268 I N 2.287 123.113 120.570 0.426 0.000 2.441 268 I HA 0.509 4.676 4.170 -0.004 0.000 0.295 268 I C -0.941 175.441 176.117 0.441 0.000 0.994 268 I CA -0.792 60.695 61.300 0.313 0.000 1.144 268 I CB 2.008 40.128 38.000 0.200 0.000 1.314 268 I HN 0.532 nan 8.210 nan 0.000 0.445 269 M N 5.470 125.283 119.600 0.354 0.000 2.078 269 M HA 0.489 4.966 4.480 -0.004 0.000 0.320 269 M C -0.317 176.129 176.300 0.243 0.000 0.969 269 M CA -0.461 55.022 55.300 0.305 0.000 0.929 269 M CB 1.852 34.597 32.600 0.241 0.000 1.504 269 M HN 0.662 nan 8.290 nan 0.000 0.419 270 A N 5.618 128.565 122.820 0.212 0.000 2.320 270 A HA 0.826 5.143 4.320 -0.004 0.000 0.287 270 A C -0.747 176.975 177.584 0.229 0.000 1.181 270 A CA -0.330 51.840 52.037 0.222 0.000 0.831 270 A CB 0.343 19.339 19.000 -0.006 0.000 1.102 270 A HN 0.896 nan 8.150 nan 0.000 0.513 271 L N 2.052 123.497 121.223 0.371 0.000 2.371 271 L HA 0.451 4.788 4.340 -0.004 0.000 0.262 271 L C 0.117 177.103 176.870 0.193 0.000 1.006 271 L CA -0.994 53.971 54.840 0.207 0.000 0.818 271 L CB 2.163 44.272 42.059 0.084 0.000 1.354 271 L HN 0.695 nan 8.230 nan 0.000 0.415 272 K N 0.697 121.134 120.400 0.061 0.000 2.230 272 K HA 0.067 4.384 4.320 -0.004 0.000 0.253 272 K C 0.628 177.232 176.600 0.007 0.000 1.008 272 K CA -0.510 55.781 56.287 0.006 0.000 0.910 272 K CB 0.423 32.848 32.500 -0.125 0.000 0.994 272 K HN 0.472 nan 8.250 nan 0.000 0.495 273 N N 1.131 119.834 118.700 0.005 0.000 2.058 273 N HA -0.277 4.460 4.740 -0.004 0.000 0.200 273 N C 1.724 177.263 175.510 0.048 0.000 1.033 273 N CA 1.917 54.925 53.050 -0.071 0.000 0.880 273 N CB -0.450 38.013 38.487 -0.040 0.000 1.069 273 N HN 0.568 nan 8.380 nan 0.000 0.461 274 Y N 1.779 122.162 120.300 0.139 0.000 2.145 274 Y HA -0.160 4.387 4.550 -0.004 0.000 0.286 274 Y C 2.085 178.023 175.900 0.063 0.000 1.145 274 Y CA 1.843 60.052 58.100 0.182 0.000 1.148 274 Y CB -0.518 38.007 38.460 0.108 0.000 0.981 274 Y HN 0.143 nan 8.280 nan 0.000 0.507 275 D N -0.627 119.769 120.400 -0.007 0.000 2.144 275 D HA -0.146 4.492 4.640 -0.004 0.000 0.199 275 D C 2.331 178.564 176.300 -0.111 0.000 0.984 275 D CA 1.482 55.427 54.000 -0.092 0.000 0.834 275 D CB -0.756 40.040 40.800 -0.007 0.000 0.955 275 D HN 0.535 nan 8.370 nan 0.000 0.465 276 G N 0.825 109.579 108.800 -0.078 0.000 2.418 276 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.217 276 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.217 276 G C 1.434 176.264 174.900 -0.116 0.000 1.158 276 G CA 0.849 45.901 45.100 -0.079 0.000 0.771 276 G HN 0.184 nan 8.290 nan 0.000 0.545 277 D N 0.443 120.748 120.400 -0.158 0.000 2.084 277 D HA -0.113 4.525 4.640 -0.004 0.000 0.194 277 D C 2.708 178.917 176.300 -0.152 0.000 0.990 277 D CA 1.214 55.124 54.000 -0.150 0.000 0.826 277 D CB -0.276 40.458 40.800 -0.110 0.000 0.971 277 D HN 0.178 nan 8.370 nan 0.000 0.453 278 V N 1.047 120.808 119.914 -0.255 0.000 2.358 278 V HA -0.168 3.950 4.120 -0.004 0.000 0.246 278 V C 2.540 178.572 176.094 -0.104 0.000 1.047 278 V CA 1.271 63.440 62.300 -0.218 0.000 1.035 278 V CB -0.384 31.223 31.823 -0.359 0.000 0.658 278 V HN 0.213 nan 8.190 nan 0.000 0.452 279 Q N -0.367 119.382 119.800 -0.085 0.000 2.245 279 Q HA -0.035 4.303 4.340 -0.004 0.000 0.201 279 Q C 2.493 178.502 176.000 0.015 0.000 0.955 279 Q CA 1.217 57.011 55.803 -0.015 0.000 0.870 279 Q CB -0.334 28.402 28.738 -0.003 0.000 0.945 279 Q HN 0.614 nan 8.270 nan 0.000 0.461 280 S N 1.486 117.179 115.700 -0.011 0.000 2.368 280 S HA -0.127 4.340 4.470 -0.004 0.000 0.225 280 S C 1.399 176.018 174.600 0.032 0.000 1.030 280 S CA 1.196 59.398 58.200 0.005 0.000 0.999 280 S CB -0.113 63.071 63.200 -0.026 0.000 0.844 280 S HN 0.386 nan 8.310 nan 0.000 0.459 281 D N 1.315 121.723 120.400 0.015 0.000 2.117 281 D HA -0.051 4.587 4.640 -0.004 0.000 0.197 281 D C 1.912 178.251 176.300 0.064 0.000 0.987 281 D CA 0.921 54.939 54.000 0.029 0.000 0.829 281 D CB -0.272 40.531 40.800 0.005 0.000 0.961 281 D HN 0.360 nan 8.370 nan 0.000 0.460 282 I N 0.843 121.456 120.570 0.071 0.000 2.113 282 I HA -0.243 3.925 4.170 -0.004 0.000 0.238 282 I C 2.604 178.852 176.117 0.219 0.000 1.070 282 I CA 0.732 62.100 61.300 0.112 0.000 1.332 282 I CB -0.366 37.699 38.000 0.108 0.000 1.044 282 I HN -0.135 nan 8.210 nan 0.000 0.402 283 V N 1.231 121.304 119.914 0.264 0.000 2.324 283 V HA -0.350 3.767 4.120 -0.004 0.000 0.250 283 V C 2.744 179.129 176.094 0.485 0.000 1.060 283 V CA 2.062 64.618 62.300 0.426 0.000 1.042 283 V CB -1.196 30.752 31.823 0.209 0.000 0.650 283 V HN 0.530 nan 8.190 nan 0.000 0.450 284 A N -0.634 122.342 122.820 0.260 0.000 1.873 284 A HA -0.293 4.024 4.320 -0.004 0.000 0.218 284 A C 2.183 179.906 177.584 0.231 0.000 1.193 284 A CA 2.012 54.173 52.037 0.207 0.000 0.629 284 A CB -0.562 18.499 19.000 0.102 0.000 0.826 284 A HN 0.539 nan 8.150 nan 0.000 0.447 285 Q N -0.714 119.185 119.800 0.164 0.000 2.167 285 Q HA -0.099 4.238 4.340 -0.004 0.000 0.202 285 Q C 2.217 178.267 176.000 0.084 0.000 0.970 285 Q CA 1.386 57.249 55.803 0.100 0.000 0.855 285 Q CB -0.991 27.776 28.738 0.048 0.000 0.911 285 Q HN 0.685 nan 8.270 nan 0.000 0.438 286 G N -0.322 108.556 108.800 0.131 0.000 2.442 286 G HA2 -0.230 3.727 3.960 -0.004 0.000 0.219 286 G HA3 -0.230 3.727 3.960 -0.004 0.000 0.219 286 G C 1.120 175.956 174.900 -0.107 0.000 1.141 286 G CA 0.470 45.496 45.100 -0.123 0.000 0.763 286 G HN 0.278 nan 8.290 nan 0.000 0.554 287 F N 0.684 120.774 119.950 0.233 0.000 2.335 287 F HA 0.332 4.857 4.527 -0.005 0.000 0.296 287 F C 1.951 177.788 175.800 0.062 0.000 1.091 287 F CA 1.067 59.177 58.000 0.184 0.000 1.399 287 F CB 0.384 39.485 39.000 0.167 0.000 1.067 287 F HN 0.461 nan 8.300 nan 0.000 0.520 288 G N -0.727 108.194 108.800 0.200 0.000 2.204 288 G HA2 -0.090 3.867 3.960 -0.004 0.000 0.153 288 G HA3 -0.090 3.867 3.960 -0.004 0.000 0.153 288 G C -0.648 174.292 174.900 0.067 0.000 1.295 288 G CA -0.284 44.873 45.100 0.094 0.000 1.257 288 G HN 0.136 nan 8.290 nan 0.000 0.495 289 S N 0.047 115.766 115.700 0.032 0.000 2.562 289 S HA 0.409 4.876 4.470 -0.004 0.000 0.281 289 S C 1.824 176.427 174.600 0.004 0.000 1.333 289 S CA 0.054 58.253 58.200 -0.002 0.000 1.052 289 S CB 0.507 63.684 63.200 -0.039 0.000 0.884 289 S HN 0.642 nan 8.310 nan 0.000 0.506 290 L N 4.110 125.328 121.223 -0.008 0.000 2.465 290 L HA 0.066 4.403 4.340 -0.004 0.000 0.224 290 L C 2.430 179.327 176.870 0.045 0.000 1.145 290 L CA 0.836 55.692 54.840 0.026 0.000 0.834 290 L CB -0.680 41.396 42.059 0.029 0.000 0.944 290 L HN 0.898 nan 8.230 nan 0.000 0.451 291 G N -0.335 108.436 108.800 -0.049 0.000 2.776 291 G HA2 -0.060 3.897 3.960 -0.004 0.000 0.209 291 G HA3 -0.060 3.897 3.960 -0.004 0.000 0.209 291 G C 1.245 176.148 174.900 0.005 0.000 1.145 291 G CA 0.135 45.205 45.100 -0.049 0.000 0.791 291 G HN 0.338 nan 8.290 nan 0.000 0.530 292 L N -0.442 120.769 121.223 -0.020 0.000 3.014 292 L HA 0.464 4.801 4.340 -0.004 0.000 0.263 292 L C 0.135 176.939 176.870 -0.111 0.000 1.207 292 L CA -0.410 54.376 54.840 -0.091 0.000 1.017 292 L CB 0.489 42.492 42.059 -0.092 0.000 1.360 292 L HN 0.116 nan 8.230 nan 0.000 0.560 293 M N 1.372 120.954 119.600 -0.031 0.000 2.205 293 M HA 0.368 4.846 4.480 -0.004 0.000 0.344 293 M C 0.180 176.461 176.300 -0.032 0.000 1.085 293 M CA -0.275 54.995 55.300 -0.049 0.000 1.001 293 M CB 1.238 33.834 32.600 -0.006 0.000 1.626 293 M HN 0.085 nan 8.290 nan 0.000 0.442 294 T N 1.087 115.610 114.554 -0.051 0.000 2.950 294 T HA 0.895 5.242 4.350 -0.004 0.000 0.288 294 T C -0.489 174.215 174.700 0.008 0.000 1.035 294 T CA -0.766 61.333 62.100 -0.003 0.000 1.028 294 T CB 1.412 70.303 68.868 0.038 0.000 1.109 294 T HN 0.591 nan 8.240 nan 0.000 0.514 295 S N 0.356 116.074 115.700 0.030 0.000 2.548 295 S HA 0.747 5.215 4.470 -0.004 0.000 0.286 295 S C -1.052 173.601 174.600 0.089 0.000 1.098 295 S CA -0.813 57.416 58.200 0.050 0.000 0.930 295 S CB 0.873 64.080 63.200 0.012 0.000 1.070 295 S HN 0.749 nan 8.310 nan 0.000 0.480 296 I N 2.464 123.123 120.570 0.148 0.000 2.571 296 I HA 0.389 4.557 4.170 -0.004 0.000 0.289 296 I C -1.167 175.106 176.117 0.259 0.000 1.115 296 I CA -0.525 60.891 61.300 0.194 0.000 1.045 296 I CB 1.809 39.931 38.000 0.203 0.000 1.238 296 I HN 0.401 nan 8.210 nan 0.000 0.424 297 L N 7.304 128.648 121.223 0.201 0.000 2.289 297 L HA 0.674 5.011 4.340 -0.004 0.000 0.285 297 L C -1.151 175.811 176.870 0.154 0.000 1.049 297 L CA -0.499 54.438 54.840 0.162 0.000 0.804 297 L CB 1.381 43.478 42.059 0.064 0.000 1.195 297 L HN 0.383 nan 8.230 nan 0.000 0.428 298 V N 3.659 123.669 119.914 0.161 0.000 2.409 298 V HA 0.308 4.425 4.120 -0.004 0.000 0.290 298 V C 0.201 176.263 176.094 -0.053 0.000 1.017 298 V CA -0.570 61.713 62.300 -0.028 0.000 0.841 298 V CB 1.948 33.861 31.823 0.151 0.000 1.003 298 V HN 0.901 nan 8.190 nan 0.000 0.426 299 T N 3.294 117.712 114.554 -0.226 0.000 2.860 299 T HA 0.254 4.601 4.350 -0.004 0.000 0.299 299 T C -1.745 172.906 174.700 -0.081 0.000 1.045 299 T CA -1.481 60.544 62.100 -0.124 0.000 1.071 299 T CB 1.199 69.969 68.868 -0.163 0.000 0.985 299 T HN 0.389 nan 8.240 nan 0.000 0.537 300 P HA -0.116 nan 4.420 nan 0.000 0.217 300 P C 1.031 178.311 177.300 -0.034 0.000 1.148 300 P CA 1.162 64.277 63.100 0.025 0.000 0.828 300 P CB -0.074 31.632 31.700 0.009 0.000 0.783 301 D N -1.911 118.441 120.400 -0.079 0.000 2.355 301 D HA 0.061 4.698 4.640 -0.004 0.000 0.218 301 D C 1.334 177.616 176.300 -0.031 0.000 1.004 301 D CA 0.674 54.632 54.000 -0.071 0.000 0.880 301 D CB -1.257 39.496 40.800 -0.079 0.000 0.911 301 D HN 0.163 nan 8.370 nan 0.000 0.528 302 G N 0.731 109.487 108.800 -0.074 0.000 2.225 302 G HA2 -0.316 3.642 3.960 -0.004 0.000 0.267 302 G HA3 -0.316 3.642 3.960 -0.004 0.000 0.267 302 G C 0.956 175.868 174.900 0.020 0.000 1.024 302 G CA 0.570 45.646 45.100 -0.039 0.000 0.784 302 G HN 0.349 nan 8.290 nan 0.000 0.507 303 K N -0.733 119.608 120.400 -0.098 0.000 2.425 303 K HA 0.164 4.482 4.320 -0.004 0.000 0.201 303 K C 0.731 177.338 176.600 0.012 0.000 1.128 303 K CA 0.784 57.098 56.287 0.044 0.000 1.000 303 K CB 0.735 33.246 32.500 0.018 0.000 0.961 303 K HN 0.376 nan 8.250 nan 0.000 0.555 304 T N 1.437 115.822 114.554 -0.281 0.000 2.824 304 T HA 0.646 4.993 4.350 -0.004 0.000 0.282 304 T C -0.758 173.625 174.700 -0.528 0.000 0.993 304 T CA -0.425 61.555 62.100 -0.200 0.000 0.967 304 T CB 0.923 69.711 68.868 -0.132 0.000 0.960 304 T HN -0.194 nan 8.240 nan 0.000 0.441 305 F N 0.876 120.841 119.950 0.026 0.000 2.599 305 F HA 0.577 5.102 4.527 -0.004 0.000 0.311 305 F C 0.178 175.985 175.800 0.012 0.000 1.076 305 F CA -1.036 56.981 58.000 0.028 0.000 0.937 305 F CB 2.010 41.026 39.000 0.027 0.000 1.282 305 F HN 0.429 nan 8.300 nan 0.000 0.460 306 E N 1.318 121.630 120.200 0.187 0.000 2.244 306 E HA 0.402 4.749 4.350 -0.004 0.000 0.260 306 E C -1.675 174.978 176.600 0.089 0.000 0.884 306 E CA -0.307 56.146 56.400 0.089 0.000 0.777 306 E CB 1.974 31.690 29.700 0.027 0.000 1.197 306 E HN 0.554 nan 8.360 nan 0.000 0.416 307 S N 4.123 119.854 115.700 0.052 0.000 2.454 307 S HA 0.452 4.920 4.470 -0.004 0.000 0.306 307 S C -0.979 173.633 174.600 0.021 0.000 1.100 307 S CA -0.433 57.794 58.200 0.044 0.000 1.087 307 S CB 0.842 64.059 63.200 0.029 0.000 1.019 307 S HN 0.618 nan 8.310 nan 0.000 0.480 308 E N 2.901 123.118 120.200 0.029 0.000 2.401 308 E HA 0.614 4.962 4.350 -0.004 0.000 0.280 308 E C -0.975 175.620 176.600 -0.008 0.000 1.039 308 E CA -1.236 55.171 56.400 0.012 0.000 0.814 308 E CB 0.974 30.643 29.700 -0.052 0.000 1.275 308 E HN 0.668 nan 8.360 nan 0.000 0.448 309 A N 1.111 123.901 122.820 -0.049 0.000 2.483 309 A HA 0.473 4.790 4.320 -0.004 0.000 0.238 309 A C 1.019 178.470 177.584 -0.222 0.000 1.070 309 A CA 0.535 52.469 52.037 -0.171 0.000 0.770 309 A CB 0.406 19.133 19.000 -0.455 0.000 1.008 309 A HN 0.868 nan 8.150 nan 0.000 0.497 310 A N 1.267 123.995 122.820 -0.153 0.000 2.123 310 A HA 0.240 4.557 4.320 -0.004 0.000 0.214 310 A C 0.952 178.496 177.584 -0.067 0.000 1.152 310 A CA 1.286 53.273 52.037 -0.085 0.000 0.728 310 A CB -0.818 18.166 19.000 -0.026 0.000 0.814 310 A HN 1.113 nan 8.150 nan 0.000 0.464 311 H N -2.478 116.586 119.070 -0.010 0.000 2.490 311 H HA 0.674 5.228 4.556 -0.004 0.000 0.354 311 H C 0.917 176.228 175.328 -0.027 0.000 1.365 311 H CA -0.472 55.563 56.048 -0.022 0.000 1.413 311 H CB -0.066 29.678 29.762 -0.030 0.000 1.631 311 H HN 0.070 nan 8.280 nan 0.000 0.607 312 G N -1.404 107.532 108.800 0.227 0.000 2.582 312 G HA2 0.227 4.184 3.960 -0.004 0.000 0.232 312 G HA3 0.227 4.184 3.960 -0.004 0.000 0.232 312 G C 0.660 175.665 174.900 0.174 0.000 1.458 312 G CA -0.166 45.006 45.100 0.121 0.000 1.062 312 G HN 0.927 nan 8.290 nan 0.000 0.566 313 T N -2.660 111.930 114.554 0.060 0.000 3.129 313 T HA 0.166 4.513 4.350 -0.004 0.000 0.251 313 T C 0.819 175.528 174.700 0.015 0.000 1.117 313 T CA 0.527 62.640 62.100 0.021 0.000 1.034 313 T CB -0.173 68.666 68.868 -0.049 0.000 0.968 313 T HN 1.216 nan 8.240 nan 0.000 0.526 314 V N 1.704 121.618 119.914 0.001 0.000 5.616 314 V HA -0.293 3.824 4.120 -0.004 0.000 0.301 314 V C 1.781 177.913 176.094 0.063 0.000 0.564 314 V CA 0.995 63.252 62.300 -0.071 0.000 0.653 314 V CB -3.422 28.260 31.823 -0.236 0.000 0.372 314 V HN 0.705 nan 8.190 nan 0.000 1.029 315 T N -0.007 114.608 114.554 0.102 0.000 2.653 315 T HA -0.326 4.022 4.350 -0.004 0.000 0.268 315 T C 1.851 176.704 174.700 0.255 0.000 1.035 315 T CA 2.380 64.599 62.100 0.198 0.000 1.154 315 T CB -0.188 68.777 68.868 0.161 0.000 0.862 315 T HN 0.698 nan 8.240 nan 0.000 0.441 316 R N 0.083 120.707 120.500 0.207 0.000 2.103 316 R HA -0.125 4.213 4.340 -0.004 0.000 0.242 316 R C 2.392 178.869 176.300 0.296 0.000 1.142 316 R CA 1.589 57.826 56.100 0.227 0.000 0.960 316 R CB -0.422 30.007 30.300 0.215 0.000 0.858 316 R HN 0.524 nan 8.270 nan 0.000 0.439 317 H N -1.833 117.305 119.070 0.113 0.000 2.428 317 H HA -0.085 4.469 4.556 -0.004 0.000 0.296 317 H C 1.402 176.853 175.328 0.206 0.000 1.062 317 H CA 1.110 57.231 56.048 0.121 0.000 1.350 317 H CB -0.329 29.483 29.762 0.083 0.000 1.403 317 H HN 0.226 nan 8.280 nan 0.000 0.533 318 Y N 1.746 122.185 120.300 0.232 0.000 2.181 318 Y HA -0.189 4.358 4.550 -0.004 0.000 0.288 318 Y C 2.103 178.152 175.900 0.248 0.000 1.146 318 Y CA 1.218 59.452 58.100 0.224 0.000 1.164 318 Y CB 0.084 38.644 38.460 0.165 0.000 0.982 318 Y HN -0.062 nan 8.280 nan 0.000 0.515 319 R N 0.823 121.406 120.500 0.138 0.000 2.083 319 R HA -0.151 4.186 4.340 -0.004 0.000 0.237 319 R C 2.102 178.394 176.300 -0.014 0.000 1.137 319 R CA 1.820 57.928 56.100 0.013 0.000 0.951 319 R CB -0.762 29.582 30.300 0.073 0.000 0.851 319 R HN 0.414 nan 8.270 nan 0.000 0.434 320 K N -0.424 120.002 120.400 0.043 0.000 2.097 320 K HA -0.187 4.130 4.320 -0.004 0.000 0.206 320 K C 2.107 178.719 176.600 0.020 0.000 1.049 320 K CA 1.420 57.718 56.287 0.018 0.000 0.933 320 K CB -0.367 32.140 32.500 0.012 0.000 0.717 320 K HN 0.152 nan 8.250 nan 0.000 0.442 321 Y N 2.461 122.727 120.300 -0.058 0.000 2.114 321 Y HA -0.251 4.296 4.550 -0.004 0.000 0.284 321 Y C 2.152 177.970 175.900 -0.136 0.000 1.143 321 Y CA 1.598 59.661 58.100 -0.062 0.000 1.135 321 Y CB -0.236 38.217 38.460 -0.013 0.000 0.980 321 Y HN 0.064 nan 8.280 nan 0.000 0.499 322 Q N 0.246 119.874 119.800 -0.287 0.000 2.197 322 Q HA -0.206 4.131 4.340 -0.004 0.000 0.207 322 Q C 1.376 177.223 176.000 -0.256 0.000 0.984 322 Q CA 1.742 57.337 55.803 -0.347 0.000 0.869 322 Q CB -0.238 28.307 28.738 -0.320 0.000 0.906 322 Q HN 0.476 nan 8.270 nan 0.000 0.426 323 K N -0.100 120.191 120.400 -0.182 0.000 2.589 323 K HA 0.094 4.411 4.320 -0.004 0.000 0.204 323 K C 0.669 177.187 176.600 -0.136 0.000 1.029 323 K CA 0.354 56.565 56.287 -0.127 0.000 1.177 323 K CB 0.133 32.587 32.500 -0.076 0.000 0.902 323 K HN 0.330 nan 8.250 nan 0.000 0.501 324 G N 2.125 110.795 108.800 -0.217 0.000 2.233 324 G HA2 -0.340 3.618 3.960 -0.004 0.000 0.270 324 G HA3 -0.340 3.618 3.960 -0.004 0.000 0.270 324 G C -0.104 174.729 174.900 -0.111 0.000 1.011 324 G CA 0.559 45.544 45.100 -0.192 0.000 0.762 324 G HN 0.527 nan 8.290 nan 0.000 0.511 325 E N -0.016 120.131 120.200 -0.088 0.000 2.283 325 E HA 0.435 4.782 4.350 -0.004 0.000 0.271 325 E C 0.469 177.079 176.600 0.016 0.000 1.031 325 E CA -0.723 55.660 56.400 -0.029 0.000 0.868 325 E CB 0.525 30.212 29.700 -0.021 0.000 1.094 325 E HN 0.378 nan 8.360 nan 0.000 0.401 326 E N 1.369 121.589 120.200 0.033 0.000 2.392 326 E HA 0.044 4.391 4.350 -0.004 0.000 0.264 326 E C -0.867 175.778 176.600 0.074 0.000 1.024 326 E CA 0.093 56.535 56.400 0.070 0.000 0.903 326 E CB 0.702 30.443 29.700 0.069 0.000 0.963 326 E HN 0.526 nan 8.360 nan 0.000 0.432 327 T N 0.192 114.812 114.554 0.109 0.000 2.901 327 T HA 0.507 4.854 4.350 -0.004 0.000 0.293 327 T C -0.609 174.149 174.700 0.096 0.000 1.084 327 T CA -0.708 61.433 62.100 0.067 0.000 1.008 327 T CB 1.613 70.561 68.868 0.133 0.000 1.170 327 T HN 0.306 nan 8.240 nan 0.000 0.509 328 S N 0.350 116.072 115.700 0.037 0.000 2.317 328 S HA 0.399 4.867 4.470 -0.004 0.000 0.144 328 S C -0.396 174.256 174.600 0.085 0.000 1.660 328 S CA -0.727 57.502 58.200 0.049 0.000 1.273 328 S CB -0.067 63.090 63.200 -0.071 0.000 1.330 328 S HN 0.837 nan 8.310 nan 0.000 0.395 329 T N 3.205 117.866 114.554 0.180 0.000 2.817 329 T HA 0.326 4.673 4.350 -0.004 0.000 0.293 329 T C 0.177 174.871 174.700 -0.010 0.000 0.964 329 T CA -0.448 61.736 62.100 0.139 0.000 1.085 329 T CB 0.584 69.532 68.868 0.134 0.000 0.921 329 T HN 0.557 nan 8.240 nan 0.000 0.502 330 N N 1.662 120.294 118.700 -0.113 0.000 2.475 330 N HA 0.071 4.809 4.740 -0.004 0.000 0.267 330 N C 0.558 176.042 175.510 -0.044 0.000 1.169 330 N CA 0.074 53.022 53.050 -0.170 0.000 0.947 330 N CB 0.891 39.261 38.487 -0.196 0.000 1.061 330 N HN 0.441 nan 8.380 nan 0.000 0.466 331 S N 3.378 119.105 115.700 0.044 0.000 2.535 331 S HA 0.181 4.649 4.470 -0.004 0.000 0.214 331 S C 1.916 176.680 174.600 0.274 0.000 0.980 331 S CA -0.431 57.898 58.200 0.215 0.000 0.907 331 S CB 0.089 63.471 63.200 0.303 0.000 0.790 331 S HN 0.589 nan 8.310 nan 0.000 0.510 332 I N 2.229 122.935 120.570 0.228 0.000 2.113 332 I HA -0.332 3.835 4.170 -0.004 0.000 0.242 332 I C 2.728 179.028 176.117 0.304 0.000 1.064 332 I CA 1.564 63.035 61.300 0.284 0.000 1.320 332 I CB -0.447 37.629 38.000 0.128 0.000 1.028 332 I HN 0.319 nan 8.210 nan 0.000 0.406 333 A N -0.271 122.672 122.820 0.203 0.000 1.933 333 A HA -0.205 4.112 4.320 -0.004 0.000 0.218 333 A C 2.462 180.224 177.584 0.297 0.000 1.175 333 A CA 2.247 54.407 52.037 0.205 0.000 0.628 333 A CB -0.701 18.415 19.000 0.194 0.000 0.814 333 A HN 0.427 nan 8.150 nan 0.000 0.444 334 S N -0.175 115.733 115.700 0.348 0.000 2.355 334 S HA -0.096 4.372 4.470 -0.004 0.000 0.222 334 S C 1.807 176.657 174.600 0.416 0.000 1.031 334 S CA 1.410 59.854 58.200 0.406 0.000 0.993 334 S CB -0.475 62.994 63.200 0.448 0.000 0.859 334 S HN 0.557 nan 8.310 nan 0.000 0.453 335 I N 0.361 121.145 120.570 0.356 0.000 2.208 335 I HA -0.194 3.973 4.170 -0.004 0.000 0.245 335 I C 1.830 178.108 176.117 0.269 0.000 1.097 335 I CA 1.344 62.807 61.300 0.270 0.000 1.363 335 I CB -0.376 37.752 38.000 0.213 0.000 1.051 335 I HN 0.196 nan 8.210 nan 0.000 0.413 336 F N 0.916 120.948 119.950 0.137 0.000 2.365 336 F HA -0.132 4.392 4.527 -0.005 0.000 0.300 336 F C 2.472 178.329 175.800 0.095 0.000 1.090 336 F CA 1.067 59.121 58.000 0.091 0.000 1.408 336 F CB -0.618 38.418 39.000 0.059 0.000 1.060 336 F HN 0.006 nan 8.300 nan 0.000 0.534 337 A N -1.180 121.810 122.820 0.283 0.000 1.929 337 A HA -0.164 4.153 4.320 -0.004 0.000 0.216 337 A C 1.948 179.565 177.584 0.055 0.000 1.176 337 A CA 1.179 53.311 52.037 0.158 0.000 0.628 337 A CB -1.164 17.947 19.000 0.184 0.000 0.816 337 A HN 0.490 nan 8.150 nan 0.000 0.444 338 W N 0.878 122.185 121.300 0.011 0.000 2.407 338 W HA -0.135 4.522 4.660 -0.004 0.000 0.305 338 W C 3.057 179.538 176.519 -0.063 0.000 1.196 338 W CA 2.071 59.382 57.345 -0.057 0.000 1.311 338 W CB -0.441 28.929 29.460 -0.149 0.000 1.135 338 W HN 0.450 nan 8.180 nan 0.000 0.514 339 S N 0.365 116.123 115.700 0.096 0.000 2.368 339 S HA -0.198 4.269 4.470 -0.004 0.000 0.225 339 S C 1.870 176.428 174.600 -0.070 0.000 1.030 339 S CA 1.268 59.416 58.200 -0.087 0.000 0.999 339 S CB -0.431 62.539 63.200 -0.383 0.000 0.844 339 S HN 0.072 nan 8.310 nan 0.000 0.459 340 R N 1.739 122.219 120.500 -0.033 0.000 2.073 340 R HA 0.171 4.508 4.340 -0.004 0.000 0.234 340 R C 2.722 179.001 176.300 -0.036 0.000 1.134 340 R CA 1.548 57.637 56.100 -0.018 0.000 0.952 340 R CB -1.567 28.762 30.300 0.048 0.000 0.850 340 R HN 0.577 nan 8.270 nan 0.000 0.433 341 G N 0.188 108.977 108.800 -0.018 0.000 2.440 341 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.218 341 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.218 341 G C 1.348 176.235 174.900 -0.023 0.000 1.154 341 G CA 0.750 45.829 45.100 -0.035 0.000 0.767 341 G HN 0.247 nan 8.290 nan 0.000 0.552 342 L N -0.381 120.858 121.223 0.027 0.000 2.201 342 L HA 0.033 4.371 4.340 -0.004 0.000 0.212 342 L C 2.620 179.496 176.870 0.010 0.000 1.105 342 L CA 0.057 54.933 54.840 0.060 0.000 0.775 342 L CB -0.270 41.882 42.059 0.155 0.000 0.913 342 L HN 0.199 nan 8.230 nan 0.000 0.440 343 L N -0.171 121.032 121.223 -0.034 0.000 2.027 343 L HA -0.153 4.184 4.340 -0.004 0.000 0.206 343 L C 2.519 179.319 176.870 -0.117 0.000 1.074 343 L CA 1.801 56.600 54.840 -0.069 0.000 0.745 343 L CB -0.547 41.459 42.059 -0.088 0.000 0.898 343 L HN 0.031 nan 8.230 nan 0.000 0.433 344 K N -0.349 119.940 120.400 -0.186 0.000 2.097 344 K HA -0.176 4.142 4.320 -0.004 0.000 0.206 344 K C 2.305 178.793 176.600 -0.186 0.000 1.049 344 K CA 1.158 57.249 56.287 -0.327 0.000 0.933 344 K CB -0.362 31.785 32.500 -0.588 0.000 0.717 344 K HN 0.192 nan 8.250 nan 0.000 0.442 345 R N 0.635 121.084 120.500 -0.085 0.000 2.092 345 R HA -0.055 4.283 4.340 -0.004 0.000 0.231 345 R C 2.194 178.486 176.300 -0.012 0.000 1.119 345 R CA 1.810 57.900 56.100 -0.017 0.000 0.970 345 R CB -0.973 29.336 30.300 0.015 0.000 0.864 345 R HN 0.260 nan 8.270 nan 0.000 0.440 346 G N -0.264 108.525 108.800 -0.020 0.000 2.408 346 G HA2 -0.229 3.728 3.960 -0.004 0.000 0.217 346 G HA3 -0.229 3.728 3.960 -0.004 0.000 0.217 346 G C 1.251 176.138 174.900 -0.022 0.000 1.150 346 G CA 0.701 45.795 45.100 -0.010 0.000 0.776 346 G HN 0.427 nan 8.290 nan 0.000 0.542 347 E N 0.027 120.196 120.200 -0.052 0.000 2.031 347 E HA -0.028 4.319 4.350 -0.004 0.000 0.193 347 E C 2.550 179.136 176.600 -0.023 0.000 0.994 347 E CA 0.692 57.062 56.400 -0.051 0.000 0.800 347 E CB -0.221 29.419 29.700 -0.099 0.000 0.752 347 E HN 0.371 nan 8.360 nan 0.000 0.447 348 L N 0.926 122.138 121.223 -0.019 0.000 2.187 348 L HA -0.187 4.150 4.340 -0.004 0.000 0.213 348 L C 1.091 177.979 176.870 0.029 0.000 1.100 348 L CA 0.754 55.610 54.840 0.026 0.000 0.765 348 L CB -0.197 41.897 42.059 0.058 0.000 0.904 348 L HN 0.075 nan 8.230 nan 0.000 0.437 349 D N -0.964 119.448 120.400 0.019 0.000 2.340 349 D HA 0.013 4.651 4.640 -0.004 0.000 0.217 349 D C 0.227 176.536 176.300 0.014 0.000 1.081 349 D CA 0.028 54.041 54.000 0.022 0.000 0.842 349 D CB -0.060 40.754 40.800 0.023 0.000 0.934 349 D HN 0.111 nan 8.370 nan 0.000 0.511 350 N N 0.533 119.238 118.700 0.009 0.000 2.716 350 N HA -0.155 4.582 4.740 -0.004 0.000 0.250 350 N C -0.677 174.836 175.510 0.005 0.000 1.033 350 N CA 0.812 53.865 53.050 0.005 0.000 0.727 350 N CB -1.588 36.903 38.487 0.008 0.000 0.950 350 N HN 0.111 nan 8.380 nan 0.000 0.541 351 T N 0.925 115.482 114.554 0.005 0.000 3.254 351 T HA 0.201 4.548 4.350 -0.004 0.000 0.385 351 T C -1.067 173.637 174.700 0.007 0.000 1.528 351 T CA -1.143 60.961 62.100 0.006 0.000 1.212 351 T CB 1.676 70.549 68.868 0.009 0.000 1.145 351 T HN 0.089 nan 8.240 nan 0.000 0.631 352 P HA -0.162 nan 4.420 nan 0.000 0.217 352 P C 1.537 178.846 177.300 0.014 0.000 1.148 352 P CA 0.802 63.904 63.100 0.004 0.000 0.828 352 P CB 0.237 31.938 31.700 0.002 0.000 0.783 353 A N -0.281 122.549 122.820 0.017 0.000 1.972 353 A HA -0.163 4.155 4.320 -0.004 0.000 0.219 353 A C 2.209 179.825 177.584 0.052 0.000 1.169 353 A CA 1.418 53.472 52.037 0.028 0.000 0.635 353 A CB -1.446 17.564 19.000 0.016 0.000 0.810 353 A HN 0.191 nan 8.150 nan 0.000 0.446 354 L N -0.506 120.744 121.223 0.045 0.000 2.095 354 L HA -0.070 4.267 4.340 -0.004 0.000 0.204 354 L C 2.421 179.346 176.870 0.093 0.000 1.080 354 L CA 1.885 56.770 54.840 0.075 0.000 0.759 354 L CB -0.942 41.144 42.059 0.045 0.000 0.914 354 L HN 0.453 nan 8.230 nan 0.000 0.439 355 C N -0.143 119.180 119.300 0.038 0.000 2.413 355 C HA -0.173 4.285 4.460 -0.004 0.000 0.277 355 C C 2.784 177.773 174.990 -0.002 0.000 1.265 355 C CA 1.169 60.191 59.018 0.006 0.000 1.752 355 C CB -0.968 26.764 27.740 -0.014 0.000 1.998 355 C HN 0.577 nan 8.230 nan 0.000 0.489 356 K N 0.106 120.517 120.400 0.019 0.000 2.057 356 K HA -0.180 4.137 4.320 -0.004 0.000 0.206 356 K C 1.966 178.564 176.600 -0.004 0.000 1.050 356 K CA 1.494 57.782 56.287 0.003 0.000 0.935 356 K CB -0.416 32.096 32.500 0.020 0.000 0.715 356 K HN 0.450 nan 8.250 nan 0.000 0.439 357 F N 1.405 121.308 119.950 -0.078 0.000 2.171 357 F HA -0.086 4.439 4.527 -0.005 0.000 0.300 357 F C 1.959 177.680 175.800 -0.132 0.000 1.090 357 F CA 1.365 59.299 58.000 -0.111 0.000 1.293 357 F CB -0.473 38.471 39.000 -0.093 0.000 1.013 357 F HN 0.099 nan 8.300 nan 0.000 0.486 358 A N 0.585 123.315 122.820 -0.149 0.000 1.902 358 A HA -0.218 4.100 4.320 -0.004 0.000 0.217 358 A C 2.080 179.462 177.584 -0.337 0.000 1.181 358 A CA 1.921 53.810 52.037 -0.247 0.000 0.623 358 A CB -0.919 18.032 19.000 -0.082 0.000 0.818 358 A HN 0.527 nan 8.150 nan 0.000 0.443 359 N N -0.200 118.356 118.700 -0.240 0.000 2.331 359 N HA -0.005 4.732 4.740 -0.004 0.000 0.180 359 N C 1.622 176.980 175.510 -0.254 0.000 1.019 359 N CA 1.064 53.986 53.050 -0.213 0.000 0.881 359 N CB -0.244 38.168 38.487 -0.125 0.000 0.972 359 N HN 0.556 nan 8.380 nan 0.000 0.435 360 I N 0.511 120.888 120.570 -0.320 0.000 2.353 360 I HA -0.198 3.969 4.170 -0.004 0.000 0.248 360 I C 2.182 178.046 176.117 -0.423 0.000 1.119 360 I CA 0.437 61.541 61.300 -0.326 0.000 1.417 360 I CB -0.044 37.763 38.000 -0.322 0.000 1.078 360 I HN 0.039 nan 8.210 nan 0.000 0.421 361 L N 1.061 121.897 121.223 -0.645 0.000 2.046 361 L HA -0.212 4.125 4.340 -0.004 0.000 0.208 361 L C 2.308 178.931 176.870 -0.411 0.000 1.077 361 L CA 1.927 56.404 54.840 -0.606 0.000 0.747 361 L CB -0.667 40.936 42.059 -0.760 0.000 0.896 361 L HN 0.196 nan 8.230 nan 0.000 0.432 362 E N -0.493 119.435 120.200 -0.454 0.000 2.031 362 E HA -0.211 4.137 4.350 -0.004 0.000 0.193 362 E C 2.195 178.725 176.600 -0.117 0.000 0.994 362 E CA 1.715 57.845 56.400 -0.450 0.000 0.800 362 E CB -0.259 29.116 29.700 -0.543 0.000 0.752 362 E HN 0.738 nan 8.360 nan 0.000 0.447 363 S N 1.163 116.794 115.700 -0.115 0.000 2.382 363 S HA -0.116 4.351 4.470 -0.004 0.000 0.228 363 S C 2.277 176.852 174.600 -0.041 0.000 1.027 363 S CA 0.968 59.144 58.200 -0.040 0.000 0.991 363 S CB -0.268 62.897 63.200 -0.058 0.000 0.823 363 S HN 0.289 nan 8.310 nan 0.000 0.469 364 A N 1.680 124.437 122.820 -0.105 0.000 1.933 364 A HA -0.018 4.299 4.320 -0.004 0.000 0.218 364 A C 2.392 179.937 177.584 -0.065 0.000 1.175 364 A CA 2.006 53.983 52.037 -0.101 0.000 0.628 364 A CB -1.524 17.377 19.000 -0.165 0.000 0.814 364 A HN 0.574 nan 8.150 nan 0.000 0.444 365 T N 0.384 114.917 114.554 -0.035 0.000 2.732 365 T HA -0.027 4.320 4.350 -0.004 0.000 0.261 365 T C 1.824 176.630 174.700 0.176 0.000 1.040 365 T CA 1.374 63.513 62.100 0.065 0.000 1.145 365 T CB -0.338 68.629 68.868 0.165 0.000 0.866 365 T HN 0.360 nan 8.240 nan 0.000 0.427 366 L N 1.230 122.569 121.223 0.193 0.000 2.093 366 L HA -0.060 4.278 4.340 -0.004 0.000 0.208 366 L C 2.406 179.351 176.870 0.125 0.000 1.085 366 L CA 0.921 55.871 54.840 0.184 0.000 0.755 366 L CB -0.601 41.566 42.059 0.180 0.000 0.904 366 L HN 0.236 nan 8.230 nan 0.000 0.435 367 N N -0.600 118.146 118.700 0.077 0.000 2.396 367 N HA -0.106 4.631 4.740 -0.004 0.000 0.180 367 N C 1.754 177.295 175.510 0.053 0.000 1.028 367 N CA 1.212 54.293 53.050 0.052 0.000 0.893 367 N CB -0.234 38.266 38.487 0.020 0.000 0.967 367 N HN 0.248 nan 8.380 nan 0.000 0.440 368 T N 0.440 115.023 114.554 0.048 0.000 2.881 368 T HA -0.035 4.312 4.350 -0.004 0.000 0.270 368 T C 2.024 176.802 174.700 0.130 0.000 1.068 368 T CA 0.741 62.858 62.100 0.029 0.000 1.131 368 T CB 0.120 68.924 68.868 -0.107 0.000 0.871 368 T HN 0.003 nan 8.240 nan 0.000 0.479 369 V N 0.430 120.455 119.914 0.186 0.000 2.403 369 V HA -0.009 4.108 4.120 -0.004 0.000 0.239 369 V C 2.458 178.620 176.094 0.113 0.000 1.041 369 V CA 1.031 63.444 62.300 0.189 0.000 1.051 369 V CB -0.548 31.394 31.823 0.199 0.000 0.704 369 V HN 0.239 nan 8.190 nan 0.000 0.472 370 Q N 0.262 120.119 119.800 0.094 0.000 2.096 370 Q HA -0.234 4.104 4.340 -0.004 0.000 0.204 370 Q C 2.097 178.129 176.000 0.055 0.000 0.982 370 Q CA 2.192 58.035 55.803 0.068 0.000 0.850 370 Q CB -0.107 28.668 28.738 0.062 0.000 0.901 370 Q HN 0.718 nan 8.270 nan 0.000 0.422 371 Q N -1.233 118.598 119.800 0.051 0.000 2.387 371 Q HA 0.022 4.360 4.340 -0.004 0.000 0.208 371 Q C 1.123 177.146 176.000 0.039 0.000 0.935 371 Q CA 0.864 56.691 55.803 0.038 0.000 0.891 371 Q CB 0.416 29.171 28.738 0.028 0.000 1.007 371 Q HN 0.358 nan 8.270 nan 0.000 0.548 372 D N 0.143 120.569 120.400 0.044 0.000 2.355 372 D HA 0.054 4.691 4.640 -0.004 0.000 0.218 372 D C 0.690 177.026 176.300 0.059 0.000 1.004 372 D CA 0.863 54.889 54.000 0.042 0.000 0.880 372 D CB 0.063 40.882 40.800 0.033 0.000 0.911 372 D HN 0.411 nan 8.370 nan 0.000 0.528 373 G N 1.293 110.137 108.800 0.074 0.000 2.305 373 G HA2 -0.301 3.657 3.960 -0.004 0.000 0.287 373 G HA3 -0.301 3.657 3.960 -0.004 0.000 0.287 373 G C 0.112 175.077 174.900 0.110 0.000 1.036 373 G CA -0.030 45.120 45.100 0.083 0.000 0.887 373 G HN 0.388 nan 8.290 nan 0.000 0.505 374 I N 0.589 121.251 120.570 0.152 0.000 2.355 374 I HA 0.666 4.833 4.170 -0.004 0.000 0.288 374 I C 0.598 176.929 176.117 0.357 0.000 0.999 374 I CA -0.634 60.794 61.300 0.213 0.000 1.163 374 I CB 1.141 39.245 38.000 0.172 0.000 1.316 374 I HN 0.387 nan 8.210 nan 0.000 0.454 375 M N 3.547 123.310 119.600 0.271 0.000 2.721 375 M HA 0.580 5.057 4.480 -0.004 0.000 0.271 375 M C -0.595 175.722 176.300 0.027 0.000 1.259 375 M CA -0.814 54.548 55.300 0.104 0.000 0.835 375 M CB 2.086 34.709 32.600 0.038 0.000 1.689 375 M HN 0.362 nan 8.290 nan 0.000 0.470 376 T N -2.086 112.343 114.554 -0.209 0.000 2.847 376 T HA 0.315 4.662 4.350 -0.004 0.000 0.279 376 T C 0.747 175.346 174.700 -0.168 0.000 0.984 376 T CA -0.632 61.376 62.100 -0.153 0.000 0.988 376 T CB 1.690 70.402 68.868 -0.259 0.000 1.040 376 T HN 0.924 nan 8.240 nan 0.000 0.528 377 K N 0.669 120.825 120.400 -0.408 0.000 2.113 377 K HA -0.221 4.097 4.320 -0.004 0.000 0.208 377 K C 1.840 178.268 176.600 -0.287 0.000 1.047 377 K CA 2.120 58.008 56.287 -0.665 0.000 0.928 377 K CB -0.409 31.362 32.500 -1.216 0.000 0.716 377 K HN 0.828 nan 8.250 nan 0.000 0.446 378 D N 0.732 121.010 120.400 -0.202 0.000 2.123 378 D HA -0.214 4.423 4.640 -0.004 0.000 0.196 378 D C 1.942 178.189 176.300 -0.088 0.000 0.992 378 D CA 1.027 54.954 54.000 -0.120 0.000 0.833 378 D CB -0.396 40.342 40.800 -0.105 0.000 0.954 378 D HN 0.163 nan 8.370 nan 0.000 0.455 379 L N 1.076 122.242 121.223 -0.095 0.000 2.109 379 L HA 0.076 4.413 4.340 -0.004 0.000 0.207 379 L C 2.814 179.673 176.870 -0.018 0.000 1.086 379 L CA 1.385 56.192 54.840 -0.055 0.000 0.760 379 L CB -1.090 40.926 42.059 -0.070 0.000 0.910 379 L HN 0.148 nan 8.230 nan 0.000 0.437 380 A N -0.601 122.217 122.820 -0.004 0.000 1.877 380 A HA -0.169 4.149 4.320 -0.004 0.000 0.216 380 A C 2.298 179.901 177.584 0.032 0.000 1.186 380 A CA 1.590 53.655 52.037 0.048 0.000 0.620 380 A CB -0.783 18.297 19.000 0.132 0.000 0.822 380 A HN 0.368 nan 8.150 nan 0.000 0.443 381 L N -0.714 120.513 121.223 0.006 0.000 2.079 381 L HA -0.222 4.116 4.340 -0.004 0.000 0.210 381 L C 3.063 179.932 176.870 -0.001 0.000 1.081 381 L CA 1.065 55.907 54.840 0.003 0.000 0.752 381 L CB -0.583 41.465 42.059 -0.019 0.000 0.896 381 L HN 0.444 nan 8.230 nan 0.000 0.433 382 A N -1.145 121.670 122.820 -0.009 0.000 1.978 382 A HA -0.222 4.096 4.320 -0.004 0.000 0.220 382 A C 2.169 179.753 177.584 -0.000 0.000 1.170 382 A CA 1.710 53.743 52.037 -0.007 0.000 0.636 382 A CB -1.026 17.970 19.000 -0.007 0.000 0.810 382 A HN 0.572 nan 8.150 nan 0.000 0.448 383 C N -1.010 118.295 119.300 0.009 0.000 2.576 383 C HA 0.416 4.873 4.460 -0.004 0.000 0.267 383 C C 1.985 176.984 174.990 0.015 0.000 1.364 383 C CA 0.258 59.285 59.018 0.015 0.000 1.723 383 C CB -1.401 26.354 27.740 0.026 0.000 1.778 383 C HN 1.049 nan 8.230 nan 0.000 0.572 384 G N 1.578 110.385 108.800 0.012 0.000 2.148 384 G HA2 -0.228 3.729 3.960 -0.004 0.000 0.254 384 G HA3 -0.228 3.729 3.960 -0.004 0.000 0.254 384 G C -0.174 174.740 174.900 0.023 0.000 0.981 384 G CA -0.029 45.078 45.100 0.012 0.000 0.670 384 G HN 0.564 nan 8.290 nan 0.000 0.528 385 N N 0.914 119.635 118.700 0.035 0.000 2.462 385 N HA 0.236 4.974 4.740 -0.004 0.000 0.242 385 N C 0.547 176.099 175.510 0.069 0.000 1.010 385 N CA -0.449 52.631 53.050 0.050 0.000 0.939 385 N CB 0.617 39.141 38.487 0.063 0.000 1.127 385 N HN 0.232 nan 8.380 nan 0.000 0.509 386 N N 0.753 119.488 118.700 0.058 0.000 2.280 386 N HA -0.001 4.736 4.740 -0.004 0.000 0.192 386 N C -0.091 175.471 175.510 0.086 0.000 1.109 386 N CA 0.221 53.313 53.050 0.069 0.000 0.855 386 N CB 0.877 39.389 38.487 0.043 0.000 0.974 386 N HN 0.504 nan 8.380 nan 0.000 0.482 387 E N 1.261 121.501 120.200 0.067 0.000 2.338 387 E HA 0.051 4.399 4.350 -0.004 0.000 0.272 387 E C 1.020 177.619 176.600 -0.001 0.000 1.029 387 E CA -0.251 56.166 56.400 0.030 0.000 0.872 387 E CB 1.630 31.331 29.700 0.001 0.000 1.015 387 E HN -0.045 nan 8.360 nan 0.000 0.417 388 R N 2.019 122.468 120.500 -0.084 0.000 2.120 388 R HA -0.124 4.214 4.340 -0.004 0.000 0.234 388 R C 1.706 177.676 176.300 -0.551 0.000 1.123 388 R CA 1.692 57.570 56.100 -0.369 0.000 0.975 388 R CB -0.455 29.708 30.300 -0.228 0.000 0.866 388 R HN 0.511 nan 8.270 nan 0.000 0.446 389 S N -0.785 114.764 115.700 -0.253 0.000 2.555 389 S HA 0.050 4.517 4.470 -0.004 0.000 0.230 389 S C 1.802 176.322 174.600 -0.133 0.000 0.978 389 S CA 0.670 58.758 58.200 -0.188 0.000 0.934 389 S CB 0.062 63.205 63.200 -0.095 0.000 0.766 389 S HN 0.332 nan 8.310 nan 0.000 0.533 390 A N 0.365 123.128 122.820 -0.095 0.000 2.169 390 A HA 0.378 4.696 4.320 -0.004 0.000 0.212 390 A C 0.670 178.321 177.584 0.111 0.000 1.153 390 A CA 0.094 52.148 52.037 0.027 0.000 0.756 390 A CB -0.409 18.641 19.000 0.082 0.000 0.813 390 A HN 0.826 nan 8.150 nan 0.000 0.471 391 Y N -4.223 116.094 120.300 0.027 0.000 2.659 391 Y HA 0.787 5.335 4.550 -0.004 0.000 0.333 391 Y C -0.534 175.395 175.900 0.049 0.000 1.064 391 Y CA -1.886 56.234 58.100 0.033 0.000 1.141 391 Y CB 0.645 39.114 38.460 0.016 0.000 1.316 391 Y HN -0.158 nan 8.280 nan 0.000 0.509 392 V N 0.760 120.901 119.914 0.378 0.000 3.113 392 V HA 0.526 4.643 4.120 -0.004 0.000 0.316 392 V C 0.021 176.309 176.094 0.324 0.000 1.125 392 V CA -0.322 62.140 62.300 0.269 0.000 1.026 392 V CB 2.399 34.367 31.823 0.242 0.000 1.080 392 V HN 1.139 nan 8.190 nan 0.000 0.444 393 T N -0.888 113.808 114.554 0.238 0.000 2.754 393 T HA 0.134 4.481 4.350 -0.004 0.000 0.286 393 T C 1.191 176.018 174.700 0.211 0.000 0.997 393 T CA 0.459 62.688 62.100 0.215 0.000 0.982 393 T CB 0.919 69.888 68.868 0.169 0.000 1.027 393 T HN 0.684 nan 8.240 nan 0.000 0.529 394 T N 1.391 116.055 114.554 0.185 0.000 2.622 394 T HA -0.138 4.209 4.350 -0.004 0.000 0.266 394 T C 1.996 176.823 174.700 0.211 0.000 1.047 394 T CA 1.784 63.997 62.100 0.188 0.000 1.159 394 T CB -0.425 68.540 68.868 0.162 0.000 0.863 394 T HN 0.859 nan 8.240 nan 0.000 0.422 395 E N 1.889 122.193 120.200 0.173 0.000 2.110 395 E HA -0.169 4.178 4.350 -0.004 0.000 0.193 395 E C 1.934 178.615 176.600 0.134 0.000 0.988 395 E CA 1.096 57.582 56.400 0.144 0.000 0.804 395 E CB -0.518 29.258 29.700 0.126 0.000 0.745 395 E HN 0.612 nan 8.360 nan 0.000 0.458 396 E N 0.196 120.486 120.200 0.150 0.000 2.077 396 E HA -0.143 4.205 4.350 -0.004 0.000 0.193 396 E C 1.864 178.550 176.600 0.143 0.000 0.989 396 E CA 1.039 57.516 56.400 0.129 0.000 0.800 396 E CB -0.332 29.449 29.700 0.135 0.000 0.746 396 E HN 0.212 nan 8.360 nan 0.000 0.452 397 F N 1.420 121.413 119.950 0.072 0.000 2.102 397 F HA -0.164 4.360 4.527 -0.004 0.000 0.298 397 F C 1.944 177.777 175.800 0.054 0.000 1.105 397 F CA 1.217 59.257 58.000 0.067 0.000 1.239 397 F CB -0.167 38.878 39.000 0.076 0.000 0.991 397 F HN -0.088 nan 8.300 nan 0.000 0.474 398 L N -0.037 121.227 121.223 0.069 0.000 2.042 398 L HA -0.256 4.081 4.340 -0.004 0.000 0.210 398 L C 2.145 178.953 176.870 -0.103 0.000 1.076 398 L CA 1.665 56.484 54.840 -0.034 0.000 0.749 398 L CB -0.809 41.292 42.059 0.070 0.000 0.893 398 L HN 0.063 nan 8.230 nan 0.000 0.432 399 D N -0.116 120.259 120.400 -0.043 0.000 2.123 399 D HA -0.174 4.463 4.640 -0.004 0.000 0.196 399 D C 2.200 178.449 176.300 -0.084 0.000 0.992 399 D CA 1.454 55.430 54.000 -0.041 0.000 0.833 399 D CB -0.084 40.716 40.800 -0.001 0.000 0.954 399 D HN 0.333 nan 8.370 nan 0.000 0.455 400 A N 0.190 122.931 122.820 -0.132 0.000 1.902 400 A HA -0.125 4.192 4.320 -0.004 0.000 0.217 400 A C 2.465 179.922 177.584 -0.212 0.000 1.181 400 A CA 1.168 53.113 52.037 -0.154 0.000 0.623 400 A CB -0.687 18.215 19.000 -0.162 0.000 0.818 400 A HN 0.150 nan 8.150 nan 0.000 0.443 401 V N 0.039 119.746 119.914 -0.345 0.000 2.307 401 V HA -0.269 3.848 4.120 -0.004 0.000 0.245 401 V C 2.515 178.512 176.094 -0.162 0.000 1.045 401 V CA 2.267 64.386 62.300 -0.301 0.000 1.024 401 V CB -0.728 30.867 31.823 -0.381 0.000 0.651 401 V HN 0.780 nan 8.190 nan 0.000 0.449 402 E N 0.382 120.510 120.200 -0.119 0.000 2.070 402 E HA -0.296 4.051 4.350 -0.004 0.000 0.197 402 E C 2.279 178.868 176.600 -0.017 0.000 1.004 402 E CA 1.747 58.122 56.400 -0.041 0.000 0.805 402 E CB -0.083 29.605 29.700 -0.019 0.000 0.744 402 E HN 0.561 nan 8.360 nan 0.000 0.451 403 K N -0.109 120.269 120.400 -0.036 0.000 2.097 403 K HA -0.174 4.143 4.320 -0.004 0.000 0.206 403 K C 2.358 178.942 176.600 -0.027 0.000 1.049 403 K CA 1.233 57.508 56.287 -0.020 0.000 0.933 403 K CB -0.122 32.363 32.500 -0.025 0.000 0.717 403 K HN -0.041 nan 8.250 nan 0.000 0.442 404 R N 1.528 121.992 120.500 -0.059 0.000 2.092 404 R HA -0.018 4.319 4.340 -0.004 0.000 0.231 404 R C 2.062 178.321 176.300 -0.069 0.000 1.119 404 R CA 0.888 56.950 56.100 -0.063 0.000 0.970 404 R CB -0.452 29.796 30.300 -0.087 0.000 0.864 404 R HN 0.155 nan 8.270 nan 0.000 0.440 405 L N 0.333 121.505 121.223 -0.086 0.000 2.046 405 L HA -0.242 4.095 4.340 -0.004 0.000 0.208 405 L C 2.085 178.917 176.870 -0.062 0.000 1.077 405 L CA 1.736 56.498 54.840 -0.130 0.000 0.747 405 L CB -0.283 41.674 42.059 -0.170 0.000 0.896 405 L HN 0.422 nan 8.230 nan 0.000 0.432 406 Q N -0.346 119.479 119.800 0.042 0.000 2.096 406 Q HA -0.267 4.071 4.340 -0.004 0.000 0.204 406 Q C 2.128 178.162 176.000 0.057 0.000 0.982 406 Q CA 1.775 57.647 55.803 0.115 0.000 0.850 406 Q CB -0.051 28.750 28.738 0.105 0.000 0.901 406 Q HN 0.548 nan 8.270 nan 0.000 0.422 407 K N 0.874 121.284 120.400 0.015 0.000 2.007 407 K HA -0.101 4.216 4.320 -0.004 0.000 0.206 407 K C 1.828 178.424 176.600 -0.007 0.000 1.047 407 K CA 0.983 57.273 56.287 0.005 0.000 0.937 407 K CB -0.019 32.478 32.500 -0.005 0.000 0.718 407 K HN 0.176 nan 8.250 nan 0.000 0.438 408 E N 0.642 120.824 120.200 -0.031 0.000 2.463 408 E HA -0.129 4.218 4.350 -0.004 0.000 0.201 408 E C 1.665 178.239 176.600 -0.045 0.000 1.045 408 E CA 0.341 56.713 56.400 -0.046 0.000 0.872 408 E CB 0.101 29.755 29.700 -0.076 0.000 0.797 408 E HN 0.223 nan 8.360 nan 0.000 0.538 409 I N 1.074 121.629 120.570 -0.025 0.000 2.339 409 I HA -0.083 4.085 4.170 -0.004 0.000 0.245 409 I C 1.245 177.383 176.117 0.034 0.000 1.096 409 I CA 0.830 62.135 61.300 0.008 0.000 1.408 409 I CB -0.405 37.632 38.000 0.062 0.000 1.092 409 I HN -0.010 nan 8.210 nan 0.000 0.423 410 K N 0.000 120.422 120.400 0.037 0.000 2.780 410 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 410 K CA 0.000 56.306 56.287 0.031 0.000 0.838 410 K CB 0.000 32.516 32.500 0.026 0.000 1.064 410 K HN 0.000 nan 8.250 nan 0.000 0.543