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 1vg2_1_A DATA FIRST_RESID 8 DATA SEQUENCE QNSYELEKVK ERIEQILSQF FPEQIMKDLP LYGKMLRVRL SILSFKNRGV DATA SEQUENCE EIGEDAISSL AALELVHLYS LLHDDVIDGA RFRRGKETIN FMYGDKAAVA DATA SEQUENCE AGDLVLVSAF HTVEEIGNNK LRRAFLNVIG KMSEAELIEQ LSRYKPITKE DATA SEQUENCE EYLRIVEGKS GALFGLALQL PALLEGELGE DLYNLGVTIG TIYQMFDDIM DATA SEQUENCE DFAGMEKIGK DGFLDLKNGV ASFPLVTAME KFPEARQMFE NRDWSGLMSF DATA SEQUENCE MREKGILKEC EETLKVLVKN VIIENSWLRD 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 176.008 176.000 0.013 0.000 1.003 8 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 8 Q CB 0.000 28.742 28.738 0.006 0.000 1.108 9 N N 1.530 120.241 118.700 0.018 0.000 2.440 9 N HA -0.010 4.730 4.740 -0.001 0.000 0.265 9 N C 1.177 176.690 175.510 0.005 0.000 1.239 9 N CA 0.459 53.523 53.050 0.024 0.000 0.909 9 N CB 0.827 39.336 38.487 0.036 0.000 1.066 9 N HN 0.582 nan 8.380 nan 0.000 0.474 10 S N 3.716 119.432 115.700 0.027 0.000 2.462 10 S HA -0.317 4.153 4.470 -0.001 0.000 0.219 10 S C 1.702 176.319 174.600 0.028 0.000 1.048 10 S CA 0.968 59.184 58.200 0.026 0.000 1.119 10 S CB -0.896 62.333 63.200 0.048 0.000 1.100 10 S HN 0.744 nan 8.310 nan 0.000 0.411 11 Y N 4.458 124.740 120.300 -0.029 0.000 1.811 11 Y HA -0.404 4.145 4.550 -0.001 0.000 0.212 11 Y C 2.521 178.393 175.900 -0.048 0.000 1.097 11 Y CA 2.605 60.683 58.100 -0.036 0.000 0.992 11 Y CB -1.360 37.079 38.460 -0.035 0.000 0.836 11 Y HN 0.604 nan 8.280 nan 0.000 0.539 12 E N 0.365 119.987 120.200 -0.964 0.000 2.108 12 E HA -0.325 4.024 4.350 -0.001 0.000 0.203 12 E C 2.251 178.578 176.600 -0.453 0.000 1.022 12 E CA 2.084 57.912 56.400 -0.955 0.000 0.823 12 E CB -1.192 28.183 29.700 -0.542 0.000 0.744 12 E HN 0.580 nan 8.360 nan 0.000 0.456 13 L N 1.557 122.626 121.223 -0.258 0.000 1.961 13 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 13 L C 2.628 179.387 176.870 -0.185 0.000 1.072 13 L CA 2.371 57.107 54.840 -0.174 0.000 0.749 13 L CB -0.662 41.331 42.059 -0.111 0.000 0.889 13 L HN 0.030 nan 8.230 nan 0.000 0.432 14 E N -0.309 119.798 120.200 -0.156 0.000 2.118 14 E HA -0.289 4.061 4.350 -0.001 0.000 0.195 14 E C 2.137 178.655 176.600 -0.137 0.000 0.992 14 E CA 1.301 57.614 56.400 -0.145 0.000 0.804 14 E CB -0.184 29.468 29.700 -0.080 0.000 0.741 14 E HN 0.295 nan 8.360 nan 0.000 0.458 15 K N -0.724 119.585 120.400 -0.152 0.000 2.280 15 K HA -0.062 4.258 4.320 -0.001 0.000 0.202 15 K C 1.556 178.085 176.600 -0.119 0.000 1.047 15 K CA 0.940 57.153 56.287 -0.123 0.000 0.942 15 K CB -0.024 32.349 32.500 -0.212 0.000 0.739 15 K HN 0.072 nan 8.250 nan 0.000 0.457 16 V N 0.305 120.129 119.914 -0.149 0.000 2.446 16 V HA -0.099 4.021 4.120 -0.001 0.000 0.244 16 V C 1.893 177.939 176.094 -0.080 0.000 1.039 16 V CA 1.321 63.560 62.300 -0.102 0.000 1.045 16 V CB -0.275 31.486 31.823 -0.104 0.000 0.681 16 V HN 0.254 nan 8.190 nan 0.000 0.459 17 K N 0.310 120.601 120.400 -0.182 0.000 2.063 17 K HA -0.226 4.094 4.320 -0.001 0.000 0.208 17 K C 2.104 178.690 176.600 -0.023 0.000 1.048 17 K CA 1.893 58.001 56.287 -0.299 0.000 0.928 17 K CB -0.173 31.912 32.500 -0.692 0.000 0.713 17 K HN 0.591 nan 8.250 nan 0.000 0.442 18 E N 0.431 120.615 120.200 -0.028 0.000 2.007 18 E HA -0.221 4.128 4.350 -0.001 0.000 0.194 18 E C 2.158 178.792 176.600 0.057 0.000 0.999 18 E CA 0.973 57.393 56.400 0.034 0.000 0.811 18 E CB -0.125 29.583 29.700 0.013 0.000 0.762 18 E HN 0.098 nan 8.360 nan 0.000 0.450 19 R N 1.277 121.797 120.500 0.034 0.000 2.136 19 R HA -0.201 4.138 4.340 -0.001 0.000 0.242 19 R C 2.205 178.553 176.300 0.081 0.000 1.131 19 R CA 1.623 57.751 56.100 0.046 0.000 0.937 19 R CB -0.781 29.534 30.300 0.025 0.000 0.863 19 R HN 0.194 nan 8.270 nan 0.000 0.435 20 I N 0.310 120.939 120.570 0.099 0.000 2.068 20 I HA -0.359 3.811 4.170 -0.001 0.000 0.238 20 I C 2.429 178.634 176.117 0.147 0.000 1.046 20 I CA 2.071 63.454 61.300 0.139 0.000 1.306 20 I CB -0.674 37.445 38.000 0.197 0.000 1.023 20 I HN 0.390 nan 8.210 nan 0.000 0.399 21 E N 1.353 121.659 120.200 0.176 0.000 2.130 21 E HA -0.332 4.018 4.350 -0.001 0.000 0.196 21 E C 2.032 178.691 176.600 0.099 0.000 0.998 21 E CA 1.986 58.465 56.400 0.131 0.000 0.806 21 E CB -0.576 29.227 29.700 0.172 0.000 0.738 21 E HN 0.583 nan 8.360 nan 0.000 0.459 22 Q N 0.197 120.053 119.800 0.093 0.000 2.050 22 Q HA -0.133 4.206 4.340 -0.001 0.000 0.202 22 Q C 2.322 178.367 176.000 0.076 0.000 0.980 22 Q CA 1.967 57.810 55.803 0.068 0.000 0.840 22 Q CB -0.159 28.611 28.738 0.054 0.000 0.898 22 Q HN 0.534 nan 8.270 nan 0.000 0.424 23 I N 0.624 121.260 120.570 0.111 0.000 2.315 23 I HA -0.287 3.882 4.170 -0.001 0.000 0.248 23 I C 2.235 178.507 176.117 0.258 0.000 1.117 23 I CA 0.818 62.217 61.300 0.164 0.000 1.404 23 I CB -0.218 37.896 38.000 0.191 0.000 1.071 23 I HN 0.263 nan 8.210 nan 0.000 0.419 24 L N 0.453 121.819 121.223 0.238 0.000 2.044 24 L HA -0.154 4.185 4.340 -0.001 0.000 0.205 24 L C 2.778 179.832 176.870 0.307 0.000 1.075 24 L CA 1.581 56.624 54.840 0.338 0.000 0.747 24 L CB -0.658 41.497 42.059 0.160 0.000 0.903 24 L HN 0.335 nan 8.230 nan 0.000 0.435 25 S N -1.037 114.756 115.700 0.155 0.000 2.500 25 S HA -0.248 4.222 4.470 -0.001 0.000 0.239 25 S C 1.798 176.424 174.600 0.043 0.000 0.989 25 S CA 1.151 59.410 58.200 0.099 0.000 0.951 25 S CB -0.225 63.007 63.200 0.053 0.000 0.759 25 S HN 0.368 nan 8.310 nan 0.000 0.523 26 Q N -0.323 119.479 119.800 0.004 0.000 2.269 26 Q HA 0.291 4.630 4.340 -0.001 0.000 0.201 26 Q C 1.013 176.783 176.000 -0.383 0.000 0.946 26 Q CA 1.184 56.858 55.803 -0.216 0.000 0.877 26 Q CB -0.089 28.452 28.738 -0.327 0.000 0.963 26 Q HN 0.675 nan 8.270 nan 0.000 0.472 27 F N -2.071 117.855 119.950 -0.038 0.000 2.553 27 F HA 0.291 4.818 4.527 -0.001 0.000 0.282 27 F C 0.091 175.749 175.800 -0.237 0.000 1.089 27 F CA -0.253 57.649 58.000 -0.164 0.000 1.411 27 F CB 0.387 39.245 39.000 -0.236 0.000 1.125 27 F HN -0.156 nan 8.300 nan 0.000 0.610 28 F N 1.405 121.429 119.950 0.124 0.000 2.384 28 F HA 0.395 4.922 4.527 -0.001 0.000 0.338 28 F C -1.924 173.876 175.800 0.000 0.000 1.103 28 F CA -2.599 55.425 58.000 0.039 0.000 1.157 28 F CB 0.023 39.029 39.000 0.010 0.000 1.167 28 F HN -0.314 nan 8.300 nan 0.000 0.529 29 P HA -0.011 nan 4.420 nan 0.000 0.268 29 P C 0.428 177.777 177.300 0.083 0.000 1.208 29 P CA 0.056 63.203 63.100 0.077 0.000 0.777 29 P CB 0.721 32.450 31.700 0.049 0.000 0.875 30 E N 1.912 122.143 120.200 0.051 0.000 2.110 30 E HA -0.254 4.096 4.350 -0.001 0.000 0.193 30 E C 1.773 178.394 176.600 0.035 0.000 0.988 30 E CA 1.795 58.219 56.400 0.041 0.000 0.804 30 E CB -0.469 29.249 29.700 0.030 0.000 0.745 30 E HN 0.551 nan 8.360 nan 0.000 0.458 31 Q N -0.200 119.623 119.800 0.039 0.000 2.224 31 Q HA -0.105 4.234 4.340 -0.001 0.000 0.203 31 Q C 2.229 178.250 176.000 0.036 0.000 0.970 31 Q CA 1.607 57.440 55.803 0.050 0.000 0.865 31 Q CB -0.363 28.418 28.738 0.072 0.000 0.922 31 Q HN 0.461 nan 8.270 nan 0.000 0.445 32 I N -0.790 119.770 120.570 -0.017 0.000 3.228 32 I HA -0.038 4.132 4.170 -0.001 0.000 0.279 32 I C 1.944 177.993 176.117 -0.113 0.000 1.221 32 I CA 0.178 61.405 61.300 -0.122 0.000 1.458 32 I CB 0.222 38.111 38.000 -0.185 0.000 1.105 32 I HN 0.267 nan 8.210 nan 0.000 0.445 33 M N 1.982 121.549 119.600 -0.055 0.000 2.144 33 M HA -0.275 4.204 4.480 -0.001 0.000 0.260 33 M C 2.095 178.334 176.300 -0.101 0.000 1.067 33 M CA 2.239 57.486 55.300 -0.087 0.000 1.095 33 M CB -0.432 32.162 32.600 -0.010 0.000 1.365 33 M HN 0.227 nan 8.290 nan 0.000 0.406 34 K N -1.529 118.842 120.400 -0.047 0.000 2.148 34 K HA -0.131 4.189 4.320 -0.001 0.000 0.204 34 K C 1.177 177.754 176.600 -0.037 0.000 1.050 34 K CA 1.738 58.006 56.287 -0.032 0.000 0.942 34 K CB -0.619 31.887 32.500 0.009 0.000 0.724 34 K HN 0.362 nan 8.250 nan 0.000 0.446 35 D N 1.193 121.579 120.400 -0.023 0.000 2.289 35 D HA 0.030 4.670 4.640 -0.001 0.000 0.207 35 D C 0.594 176.857 176.300 -0.061 0.000 0.966 35 D CA 0.248 54.254 54.000 0.010 0.000 0.868 35 D CB 0.043 40.923 40.800 0.134 0.000 0.943 35 D HN 0.185 nan 8.370 nan 0.000 0.514 36 L N 3.458 124.585 121.223 -0.160 0.000 2.578 36 L HA -0.003 4.337 4.340 -0.001 0.000 0.279 36 L C -1.557 175.203 176.870 -0.184 0.000 1.227 36 L CA -0.838 53.867 54.840 -0.226 0.000 0.900 36 L CB 0.041 41.882 42.059 -0.364 0.000 1.144 36 L HN -0.168 nan 8.230 nan 0.000 0.496 37 P HA 0.015 nan 4.420 nan 0.000 0.237 37 P C -0.087 177.124 177.300 -0.148 0.000 1.701 37 P CA 0.068 63.106 63.100 -0.104 0.000 0.955 37 P CB -0.180 31.483 31.700 -0.060 0.000 1.937 38 L N 1.924 122.982 121.223 -0.275 0.000 2.485 38 L HA 0.029 4.368 4.340 -0.001 0.000 0.275 38 L C 0.811 177.449 176.870 -0.387 0.000 1.207 38 L CA 0.273 54.821 54.840 -0.488 0.000 0.855 38 L CB -0.630 40.867 42.059 -0.938 0.000 1.114 38 L HN 0.348 nan 8.230 nan 0.000 0.485 39 Y N 0.654 120.961 120.300 0.010 0.000 2.499 39 Y HA -0.140 4.410 4.550 -0.001 0.000 0.044 39 Y C 0.872 176.794 175.900 0.036 0.000 1.695 39 Y CA 0.066 58.179 58.100 0.022 0.000 1.424 39 Y CB -1.263 37.205 38.460 0.014 0.000 2.069 39 Y HN 0.852 nan 8.280 nan 0.000 0.253 40 G N -0.118 108.819 108.800 0.228 0.000 2.513 40 G HA2 0.190 4.149 3.960 -0.001 0.000 0.182 40 G HA3 0.190 4.149 3.960 -0.001 0.000 0.182 40 G C -0.472 174.488 174.900 0.101 0.000 1.190 40 G CA -0.255 44.932 45.100 0.144 0.000 0.987 40 G HN 0.472 nan 8.290 nan 0.000 0.479 41 K N -0.035 120.418 120.400 0.088 0.000 2.148 41 K HA 0.229 4.549 4.320 -0.001 0.000 0.204 41 K C 1.268 177.879 176.600 0.019 0.000 1.050 41 K CA 1.174 57.496 56.287 0.059 0.000 0.942 41 K CB -0.235 32.313 32.500 0.079 0.000 0.724 41 K HN 0.442 nan 8.250 nan 0.000 0.446 42 M N 0.632 120.231 119.600 -0.002 0.000 2.206 42 M HA -0.275 4.205 4.480 -0.001 0.000 0.197 42 M C 0.270 176.527 176.300 -0.073 0.000 0.375 42 M CA 0.181 55.451 55.300 -0.050 0.000 0.410 42 M CB -1.606 30.982 32.600 -0.020 0.000 1.204 42 M HN 0.163 nan 8.290 nan 0.000 0.932 43 L N -0.696 120.469 121.223 -0.097 0.000 1.989 43 L HA -0.245 4.095 4.340 -0.001 0.000 0.211 43 L C 2.462 179.308 176.870 -0.040 0.000 1.071 43 L CA 2.146 56.955 54.840 -0.051 0.000 0.749 43 L CB -0.538 41.493 42.059 -0.046 0.000 0.890 43 L HN 0.523 nan 8.230 nan 0.000 0.431 44 R N -0.361 120.028 120.500 -0.184 0.000 2.119 44 R HA -0.168 4.172 4.340 -0.001 0.000 0.246 44 R C 2.199 178.464 176.300 -0.059 0.000 1.146 44 R CA 1.563 57.539 56.100 -0.206 0.000 0.962 44 R CB -0.768 29.253 30.300 -0.464 0.000 0.863 44 R HN 0.208 nan 8.270 nan 0.000 0.442 45 V N 0.933 120.815 119.914 -0.054 0.000 2.307 45 V HA -0.234 3.886 4.120 -0.001 0.000 0.245 45 V C 2.280 178.396 176.094 0.037 0.000 1.045 45 V CA 1.777 64.079 62.300 0.003 0.000 1.024 45 V CB -0.517 31.294 31.823 -0.020 0.000 0.651 45 V HN 0.303 nan 8.190 nan 0.000 0.449 46 R N -0.164 120.348 120.500 0.020 0.000 2.096 46 R HA -0.086 4.254 4.340 -0.001 0.000 0.235 46 R C 2.237 178.589 176.300 0.087 0.000 1.127 46 R CA 1.345 57.469 56.100 0.040 0.000 0.968 46 R CB -0.410 29.901 30.300 0.020 0.000 0.861 46 R HN 0.432 nan 8.270 nan 0.000 0.440 47 L N -0.222 121.059 121.223 0.096 0.000 2.217 47 L HA -0.069 4.271 4.340 -0.001 0.000 0.211 47 L C 2.552 179.542 176.870 0.200 0.000 1.107 47 L CA 0.751 55.675 54.840 0.140 0.000 0.783 47 L CB -0.352 41.792 42.059 0.142 0.000 0.919 47 L HN 0.180 nan 8.230 nan 0.000 0.442 48 S N 0.714 116.516 115.700 0.171 0.000 2.402 48 S HA -0.129 4.341 4.470 -0.001 0.000 0.229 48 S C 1.993 176.791 174.600 0.329 0.000 1.021 48 S CA 1.122 59.441 58.200 0.199 0.000 0.974 48 S CB -0.175 63.146 63.200 0.201 0.000 0.800 48 S HN 0.487 nan 8.310 nan 0.000 0.484 49 I N -0.738 120.008 120.570 0.293 0.000 2.202 49 I HA -0.068 4.102 4.170 -0.001 0.000 0.242 49 I C 2.038 178.322 176.117 0.279 0.000 1.091 49 I CA 1.355 62.836 61.300 0.301 0.000 1.368 49 I CB -0.681 37.391 38.000 0.119 0.000 1.058 49 I HN 0.207 nan 8.210 nan 0.000 0.410 50 L N 0.960 122.337 121.223 0.256 0.000 2.131 50 L HA -0.166 4.174 4.340 -0.001 0.000 0.210 50 L C 2.910 179.935 176.870 0.259 0.000 1.092 50 L CA 1.548 56.575 54.840 0.311 0.000 0.759 50 L CB -0.660 41.640 42.059 0.402 0.000 0.903 50 L HN 0.435 nan 8.230 nan 0.000 0.435 51 S N -0.278 115.545 115.700 0.206 0.000 2.368 51 S HA -0.128 4.341 4.470 -0.001 0.000 0.224 51 S C 1.919 176.398 174.600 -0.201 0.000 1.029 51 S CA 0.935 59.040 58.200 -0.159 0.000 0.988 51 S CB -0.202 62.956 63.200 -0.070 0.000 0.838 51 S HN 0.262 nan 8.310 nan 0.000 0.462 52 F N 2.273 122.195 119.950 -0.046 0.000 2.069 52 F HA -0.051 4.476 4.527 -0.001 0.000 0.298 52 F C 2.526 178.292 175.800 -0.058 0.000 1.113 52 F CA 1.446 59.422 58.000 -0.040 0.000 1.214 52 F CB -0.342 38.658 39.000 0.000 0.000 0.978 52 F HN 0.103 nan 8.300 nan 0.000 0.474 53 K N 0.249 120.756 120.400 0.177 0.000 1.991 53 K HA -0.257 4.062 4.320 -0.001 0.000 0.212 53 K C 1.849 178.438 176.600 -0.018 0.000 1.049 53 K CA 1.684 58.024 56.287 0.089 0.000 0.932 53 K CB -1.493 31.071 32.500 0.107 0.000 0.717 53 K HN 0.407 nan 8.250 nan 0.000 0.441 54 N N 0.876 119.500 118.700 -0.127 0.000 2.021 54 N HA -0.236 4.503 4.740 -0.001 0.000 0.198 54 N C 2.022 177.351 175.510 -0.301 0.000 1.041 54 N CA 1.310 54.160 53.050 -0.334 0.000 0.862 54 N CB -0.009 37.904 38.487 -0.957 0.000 1.048 54 N HN 0.135 nan 8.380 nan 0.000 0.427 55 R N -0.184 120.137 120.500 -0.299 0.000 2.237 55 R HA -0.056 4.284 4.340 -0.001 0.000 0.219 55 R C 0.927 177.167 176.300 -0.099 0.000 1.080 55 R CA 0.944 56.919 56.100 -0.210 0.000 0.995 55 R CB -0.137 30.033 30.300 -0.216 0.000 0.875 55 R HN 0.527 nan 8.270 nan 0.000 0.462 56 G N -0.060 108.710 108.800 -0.051 0.000 2.143 56 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.249 56 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.249 56 G C -0.010 174.915 174.900 0.042 0.000 0.981 56 G CA 0.234 45.333 45.100 -0.002 0.000 0.665 56 G HN 0.188 nan 8.290 nan 0.000 0.528 57 V N 0.425 120.392 119.914 0.090 0.000 2.732 57 V HA 0.491 4.611 4.120 -0.001 0.000 0.297 57 V C 0.834 177.048 176.094 0.201 0.000 1.060 57 V CA -0.409 61.987 62.300 0.159 0.000 1.038 57 V CB 1.828 33.787 31.823 0.227 0.000 1.003 57 V HN 0.421 nan 8.190 nan 0.000 0.481 58 E N 2.367 122.644 120.200 0.128 0.000 2.277 58 E HA 0.413 4.763 4.350 -0.001 0.000 0.274 58 E C -0.829 175.759 176.600 -0.020 0.000 1.022 58 E CA -0.654 55.782 56.400 0.060 0.000 0.853 58 E CB 1.133 30.854 29.700 0.036 0.000 1.086 58 E HN 0.579 nan 8.360 nan 0.000 0.397 59 I N 4.200 124.700 120.570 -0.118 0.000 2.268 59 I HA 0.220 4.389 4.170 -0.001 0.000 0.290 59 I C 0.765 176.831 176.117 -0.084 0.000 1.125 59 I CA -0.395 60.727 61.300 -0.297 0.000 1.236 59 I CB 0.425 38.174 38.000 -0.417 0.000 1.469 59 I HN 0.483 nan 8.210 nan 0.000 0.512 60 G N 3.627 112.391 108.800 -0.060 0.000 2.509 60 G HA2 0.169 4.129 3.960 -0.001 0.000 0.269 60 G HA3 0.169 4.129 3.960 -0.001 0.000 0.269 60 G C 0.622 175.514 174.900 -0.013 0.000 1.416 60 G CA -0.213 44.884 45.100 -0.004 0.000 1.052 60 G HN 0.562 nan 8.290 nan 0.000 0.542 61 E N -0.214 119.990 120.200 0.006 0.000 2.021 61 E HA -0.180 4.170 4.350 -0.001 0.000 0.200 61 E C 2.097 178.695 176.600 -0.003 0.000 1.015 61 E CA 1.638 58.041 56.400 0.005 0.000 0.824 61 E CB -0.121 29.586 29.700 0.012 0.000 0.762 61 E HN 0.404 nan 8.360 nan 0.000 0.454 62 D N 0.524 120.929 120.400 0.007 0.000 2.157 62 D HA -0.239 4.400 4.640 -0.001 0.000 0.191 62 D C 1.862 178.176 176.300 0.024 0.000 1.004 62 D CA 1.625 55.636 54.000 0.018 0.000 0.854 62 D CB -0.574 40.245 40.800 0.031 0.000 0.936 62 D HN 0.247 nan 8.370 nan 0.000 0.446 63 A N 0.872 123.692 122.820 0.001 0.000 1.917 63 A HA -0.200 4.120 4.320 -0.001 0.000 0.219 63 A C 2.219 179.748 177.584 -0.092 0.000 1.182 63 A CA 1.227 53.230 52.037 -0.057 0.000 0.633 63 A CB -0.563 18.222 19.000 -0.359 0.000 0.819 63 A HN 0.165 nan 8.150 nan 0.000 0.448 64 I N 0.074 120.582 120.570 -0.104 0.000 2.315 64 I HA -0.124 4.045 4.170 -0.001 0.000 0.248 64 I C 2.443 178.546 176.117 -0.023 0.000 1.117 64 I CA 1.591 62.836 61.300 -0.092 0.000 1.404 64 I CB -1.492 36.458 38.000 -0.085 0.000 1.071 64 I HN 0.223 nan 8.210 nan 0.000 0.419 65 S N 0.699 116.398 115.700 -0.002 0.000 2.419 65 S HA -0.104 4.366 4.470 -0.001 0.000 0.233 65 S C 2.204 176.816 174.600 0.021 0.000 1.016 65 S CA 1.276 59.485 58.200 0.015 0.000 0.974 65 S CB -0.043 63.165 63.200 0.012 0.000 0.786 65 S HN 0.420 nan 8.310 nan 0.000 0.492 66 S N 1.765 117.493 115.700 0.046 0.000 2.362 66 S HA 0.159 4.628 4.470 -0.001 0.000 0.221 66 S C 1.799 176.496 174.600 0.162 0.000 1.032 66 S CA 0.610 58.871 58.200 0.101 0.000 0.973 66 S CB -0.366 62.940 63.200 0.177 0.000 0.849 66 S HN 0.374 nan 8.310 nan 0.000 0.465 67 L N 1.357 122.657 121.223 0.127 0.000 2.127 67 L HA -0.151 4.188 4.340 -0.001 0.000 0.211 67 L C 2.726 179.647 176.870 0.084 0.000 1.089 67 L CA 1.175 56.079 54.840 0.107 0.000 0.757 67 L CB -0.756 41.323 42.059 0.034 0.000 0.899 67 L HN 0.321 nan 8.230 nan 0.000 0.434 68 A N 0.215 123.078 122.820 0.070 0.000 1.854 68 A HA -0.073 4.246 4.320 -0.001 0.000 0.214 68 A C 2.591 180.243 177.584 0.113 0.000 1.192 68 A CA 1.406 53.489 52.037 0.077 0.000 0.611 68 A CB -0.758 18.280 19.000 0.064 0.000 0.832 68 A HN 0.347 nan 8.150 nan 0.000 0.442 69 A N -0.634 122.260 122.820 0.123 0.000 1.986 69 A HA -0.120 4.200 4.320 -0.001 0.000 0.220 69 A C 2.069 179.845 177.584 0.321 0.000 1.171 69 A CA 1.846 53.986 52.037 0.172 0.000 0.640 69 A CB -0.624 18.376 19.000 0.001 0.000 0.811 69 A HN 0.445 nan 8.150 nan 0.000 0.451 70 L N -0.108 121.293 121.223 0.295 0.000 1.943 70 L HA -0.195 4.145 4.340 -0.001 0.000 0.215 70 L C 2.563 179.485 176.870 0.087 0.000 1.074 70 L CA 2.319 57.254 54.840 0.159 0.000 0.759 70 L CB -0.685 41.426 42.059 0.086 0.000 0.888 70 L HN 0.377 nan 8.230 nan 0.000 0.433 71 E N -0.433 119.816 120.200 0.083 0.000 2.085 71 E HA -0.237 4.112 4.350 -0.001 0.000 0.194 71 E C 2.336 179.016 176.600 0.133 0.000 0.994 71 E CA 1.354 57.817 56.400 0.105 0.000 0.801 71 E CB -0.476 29.287 29.700 0.105 0.000 0.743 71 E HN 0.465 nan 8.360 nan 0.000 0.453 72 L N 0.408 121.702 121.223 0.117 0.000 2.021 72 L HA -0.244 4.096 4.340 -0.001 0.000 0.215 72 L C 2.628 179.559 176.870 0.103 0.000 1.074 72 L CA 1.163 56.060 54.840 0.096 0.000 0.760 72 L CB -0.815 41.295 42.059 0.085 0.000 0.889 72 L HN 0.018 nan 8.230 nan 0.000 0.433 73 V N -0.619 119.365 119.914 0.117 0.000 2.255 73 V HA -0.360 3.759 4.120 -0.001 0.000 0.247 73 V C 2.487 178.667 176.094 0.144 0.000 1.051 73 V CA 2.334 64.720 62.300 0.144 0.000 1.018 73 V CB -0.811 31.037 31.823 0.041 0.000 0.641 73 V HN 0.523 nan 8.190 nan 0.000 0.445 74 H N -0.178 118.876 119.070 -0.027 0.000 2.352 74 H HA -0.194 4.362 4.556 -0.001 0.000 0.299 74 H C 1.906 177.186 175.328 -0.081 0.000 1.097 74 H CA 2.279 58.276 56.048 -0.086 0.000 1.311 74 H CB -0.284 29.418 29.762 -0.100 0.000 1.377 74 H HN 0.275 nan 8.280 nan 0.000 0.504 75 L N 0.176 121.357 121.223 -0.071 0.000 2.046 75 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 75 L C 2.278 179.060 176.870 -0.147 0.000 1.077 75 L CA 2.087 56.847 54.840 -0.133 0.000 0.747 75 L CB -1.350 40.686 42.059 -0.038 0.000 0.896 75 L HN 0.502 nan 8.230 nan 0.000 0.432 76 Y N 0.410 120.604 120.300 -0.176 0.000 2.128 76 Y HA -0.243 4.306 4.550 -0.001 0.000 0.284 76 Y C 2.589 178.310 175.900 -0.297 0.000 1.154 76 Y CA 1.955 59.908 58.100 -0.244 0.000 1.149 76 Y CB -1.326 37.004 38.460 -0.217 0.000 0.976 76 Y HN 0.384 nan 8.280 nan 0.000 0.505 77 S N 0.073 115.215 115.700 -0.932 0.000 2.481 77 S HA -0.065 4.404 4.470 -0.001 0.000 0.231 77 S C 1.810 176.139 174.600 -0.450 0.000 0.996 77 S CA 1.171 58.852 58.200 -0.864 0.000 0.942 77 S CB -0.821 62.017 63.200 -0.602 0.000 0.768 77 S HN 0.559 nan 8.310 nan 0.000 0.520 78 L N 0.045 121.027 121.223 -0.402 0.000 2.307 78 L HA 0.244 4.584 4.340 -0.001 0.000 0.211 78 L C 2.203 178.977 176.870 -0.160 0.000 1.099 78 L CA 0.506 55.177 54.840 -0.283 0.000 0.816 78 L CB -0.327 41.532 42.059 -0.332 0.000 0.952 78 L HN 0.312 nan 8.230 nan 0.000 0.455 79 L N -1.297 119.831 121.223 -0.159 0.000 2.270 79 L HA -0.101 4.239 4.340 -0.001 0.000 0.210 79 L C 2.147 179.055 176.870 0.064 0.000 1.104 79 L CA 0.786 55.595 54.840 -0.053 0.000 0.804 79 L CB -0.366 41.661 42.059 -0.052 0.000 0.937 79 L HN 0.318 nan 8.230 nan 0.000 0.450 80 H N -0.900 118.118 119.070 -0.086 0.000 2.548 80 H HA -0.062 4.494 4.556 -0.001 0.000 0.268 80 H C 1.182 176.472 175.328 -0.064 0.000 0.975 80 H CA 0.136 56.148 56.048 -0.060 0.000 1.195 80 H CB 0.574 30.284 29.762 -0.088 0.000 1.397 80 H HN 0.326 nan 8.280 nan 0.000 0.572 81 D N 0.177 120.597 120.400 0.033 0.000 2.201 81 D HA -0.103 4.537 4.640 -0.001 0.000 0.209 81 D C 1.580 177.888 176.300 0.013 0.000 0.961 81 D CA 0.484 54.485 54.000 0.002 0.000 0.861 81 D CB 0.019 40.800 40.800 -0.032 0.000 0.997 81 D HN 0.327 nan 8.370 nan 0.000 0.486 82 D N 1.057 121.465 120.400 0.013 0.000 2.088 82 D HA -0.141 4.498 4.640 -0.001 0.000 0.191 82 D C 2.197 178.519 176.300 0.036 0.000 0.992 82 D CA 0.704 54.717 54.000 0.022 0.000 0.831 82 D CB -0.517 40.295 40.800 0.020 0.000 0.973 82 D HN -0.023 nan 8.370 nan 0.000 0.447 83 V N 1.319 121.265 119.914 0.052 0.000 2.439 83 V HA -0.250 3.869 4.120 -0.001 0.000 0.253 83 V C 2.185 178.300 176.094 0.035 0.000 1.074 83 V CA 1.412 63.745 62.300 0.054 0.000 1.076 83 V CB -0.341 31.523 31.823 0.068 0.000 0.664 83 V HN 0.184 nan 8.190 nan 0.000 0.461 84 I N -0.224 120.360 120.570 0.025 0.000 2.480 84 I HA -0.056 4.114 4.170 -0.001 0.000 0.251 84 I C 1.716 177.844 176.117 0.018 0.000 1.124 84 I CA 1.337 62.645 61.300 0.013 0.000 1.444 84 I CB -0.413 37.588 38.000 0.002 0.000 1.098 84 I HN 0.307 nan 8.210 nan 0.000 0.428 85 D N 0.850 121.262 120.400 0.021 0.000 2.340 85 D HA 0.058 4.697 4.640 -0.001 0.000 0.220 85 D C 1.719 178.036 176.300 0.028 0.000 1.039 85 D CA 0.854 54.868 54.000 0.022 0.000 0.866 85 D CB 0.300 41.112 40.800 0.019 0.000 0.913 85 D HN 0.409 nan 8.370 nan 0.000 0.523 86 G N 1.349 110.169 108.800 0.034 0.000 2.186 86 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.266 86 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.266 86 G C 0.693 175.614 174.900 0.036 0.000 0.982 86 G CA 0.445 45.572 45.100 0.044 0.000 0.670 86 G HN 0.648 nan 8.290 nan 0.000 0.533 87 A N -0.487 122.345 122.820 0.020 0.000 2.587 87 A HA 0.475 4.795 4.320 -0.001 0.000 0.233 87 A C 1.395 178.934 177.584 -0.075 0.000 1.049 87 A CA 1.521 53.556 52.037 -0.004 0.000 0.754 87 A CB 0.102 19.110 19.000 0.013 0.000 0.977 87 A HN 0.774 nan 8.150 nan 0.000 0.509 88 R N 0.542 120.914 120.500 -0.214 0.000 2.206 88 R HA 0.216 4.556 4.340 -0.001 0.000 0.198 88 R C -0.892 174.879 176.300 -0.883 0.000 0.986 88 R CA 0.448 56.132 56.100 -0.692 0.000 1.029 88 R CB 0.196 29.830 30.300 -1.109 0.000 0.966 88 R HN 0.635 nan 8.270 nan 0.000 0.487 89 F N 0.361 120.220 119.950 -0.150 0.000 2.529 89 F HA 0.388 4.915 4.527 -0.001 0.000 0.320 89 F C -0.093 175.676 175.800 -0.052 0.000 1.118 89 F CA -1.251 56.688 58.000 -0.102 0.000 0.915 89 F CB 1.677 40.615 39.000 -0.104 0.000 1.161 89 F HN -0.248 nan 8.300 nan 0.000 0.445 90 R N 3.359 123.935 120.500 0.127 0.000 3.070 90 R HA 0.446 4.786 4.340 -0.001 0.000 0.252 90 R C -0.495 175.853 176.300 0.079 0.000 1.370 90 R CA -0.934 55.211 56.100 0.074 0.000 1.482 90 R CB -0.517 29.800 30.300 0.029 0.000 1.220 90 R HN 0.675 nan 8.270 nan 0.000 0.622 91 R N 2.199 122.749 120.500 0.084 0.000 3.084 91 R HA -0.194 4.145 4.340 -0.001 0.000 0.258 91 R C 0.688 177.019 176.300 0.052 0.000 0.914 91 R CA 0.697 56.832 56.100 0.058 0.000 0.646 91 R CB -1.878 28.457 30.300 0.058 0.000 1.330 91 R HN 1.007 nan 8.270 nan 0.000 0.465 92 G N -0.562 108.262 108.800 0.039 0.000 2.253 92 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.251 92 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.251 92 G C 0.136 175.091 174.900 0.091 0.000 0.998 92 G CA 0.746 45.856 45.100 0.018 0.000 0.621 92 G HN 0.496 nan 8.290 nan 0.000 0.524 93 K N 0.816 121.305 120.400 0.147 0.000 2.318 93 K HA 0.535 4.854 4.320 -0.001 0.000 0.249 93 K C -0.263 176.448 176.600 0.185 0.000 0.942 93 K CA -0.736 55.645 56.287 0.157 0.000 0.808 93 K CB 1.331 33.876 32.500 0.074 0.000 1.189 93 K HN 0.236 nan 8.250 nan 0.000 0.428 94 E N 1.548 121.818 120.200 0.117 0.000 2.360 94 E HA 0.015 4.364 4.350 -0.001 0.000 0.269 94 E C -0.219 176.373 176.600 -0.014 0.000 1.022 94 E CA -0.066 56.279 56.400 -0.091 0.000 0.887 94 E CB 0.854 30.498 29.700 -0.093 0.000 0.990 94 E HN 0.604 nan 8.360 nan 0.000 0.426 95 T N -0.032 114.490 114.554 -0.053 0.000 2.828 95 T HA 0.129 4.479 4.350 -0.001 0.000 0.290 95 T C 1.441 176.224 174.700 0.140 0.000 1.019 95 T CA -0.871 61.252 62.100 0.038 0.000 1.031 95 T CB 0.627 69.506 68.868 0.019 0.000 1.001 95 T HN 0.259 nan 8.240 nan 0.000 0.531 96 I N 2.421 123.075 120.570 0.139 0.000 2.252 96 I HA -0.124 4.045 4.170 -0.001 0.000 0.245 96 I C 2.349 178.614 176.117 0.246 0.000 1.102 96 I CA 1.587 63.028 61.300 0.234 0.000 1.385 96 I CB -1.907 36.155 38.000 0.102 0.000 1.064 96 I HN 0.834 nan 8.210 nan 0.000 0.414 97 N N 0.956 119.752 118.700 0.159 0.000 2.364 97 N HA -0.251 4.488 4.740 -0.001 0.000 0.183 97 N C 1.691 177.273 175.510 0.120 0.000 1.022 97 N CA 1.168 54.295 53.050 0.129 0.000 0.883 97 N CB -0.866 37.681 38.487 0.100 0.000 0.965 97 N HN 0.349 nan 8.380 nan 0.000 0.438 98 F N 0.500 120.438 119.950 -0.020 0.000 2.274 98 F HA 0.330 4.857 4.527 -0.001 0.000 0.288 98 F C 2.103 177.839 175.800 -0.108 0.000 1.069 98 F CA 0.578 58.528 58.000 -0.084 0.000 1.343 98 F CB 0.012 38.913 39.000 -0.165 0.000 1.089 98 F HN -0.061 nan 8.300 nan 0.000 0.517 99 M N -1.324 118.248 119.600 -0.046 0.000 2.254 99 M HA -0.112 4.367 4.480 -0.001 0.000 0.265 99 M C 0.553 176.470 176.300 -0.638 0.000 1.066 99 M CA 1.627 56.712 55.300 -0.359 0.000 1.123 99 M CB -0.176 32.271 32.600 -0.255 0.000 1.388 99 M HN 0.178 nan 8.290 nan 0.000 0.425 100 Y N -0.516 119.748 120.300 -0.059 0.000 2.626 100 Y HA 0.512 5.062 4.550 -0.001 0.000 0.248 100 Y C 0.908 176.785 175.900 -0.038 0.000 1.147 100 Y CA -0.154 57.921 58.100 -0.041 0.000 1.219 100 Y CB 0.280 38.740 38.460 -0.000 0.000 1.279 100 Y HN 0.248 nan 8.280 nan 0.000 0.541 101 G N 0.558 109.388 108.800 0.050 0.000 2.707 101 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.686 101 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.686 101 G C -0.242 174.698 174.900 0.068 0.000 1.315 101 G CA -0.226 44.891 45.100 0.029 0.000 0.832 101 G HN 0.103 nan 8.290 nan 0.000 0.573 102 D N 0.177 120.605 120.400 0.047 0.000 2.078 102 D HA -0.076 4.564 4.640 -0.001 0.000 0.193 102 D C 2.277 178.614 176.300 0.062 0.000 0.990 102 D CA 1.523 55.555 54.000 0.054 0.000 0.827 102 D CB -0.216 40.605 40.800 0.035 0.000 0.975 102 D HN 0.630 nan 8.370 nan 0.000 0.451 103 K N 0.639 121.069 120.400 0.049 0.000 2.127 103 K HA -0.202 4.117 4.320 -0.001 0.000 0.208 103 K C 1.916 178.558 176.600 0.069 0.000 1.047 103 K CA 1.475 57.792 56.287 0.050 0.000 0.927 103 K CB -0.076 32.447 32.500 0.038 0.000 0.716 103 K HN 0.089 nan 8.250 nan 0.000 0.450 104 A N 0.859 123.727 122.820 0.081 0.000 1.873 104 A HA -0.054 4.266 4.320 -0.001 0.000 0.215 104 A C 2.344 179.988 177.584 0.101 0.000 1.186 104 A CA 1.697 53.787 52.037 0.089 0.000 0.616 104 A CB -0.881 18.192 19.000 0.120 0.000 0.823 104 A HN 0.470 nan 8.150 nan 0.000 0.442 105 A N -0.343 122.544 122.820 0.112 0.000 1.873 105 A HA -0.093 4.227 4.320 -0.001 0.000 0.218 105 A C 2.253 179.941 177.584 0.172 0.000 1.193 105 A CA 2.133 54.244 52.037 0.123 0.000 0.629 105 A CB -1.186 17.884 19.000 0.116 0.000 0.826 105 A HN 0.455 nan 8.150 nan 0.000 0.447 106 V N -0.115 119.906 119.914 0.178 0.000 2.255 106 V HA -0.293 3.826 4.120 -0.001 0.000 0.247 106 V C 3.080 179.331 176.094 0.263 0.000 1.051 106 V CA 2.172 64.623 62.300 0.252 0.000 1.018 106 V CB -1.476 30.405 31.823 0.096 0.000 0.641 106 V HN 0.658 nan 8.190 nan 0.000 0.445 107 A N 0.092 123.003 122.820 0.153 0.000 1.892 107 A HA -0.214 4.106 4.320 -0.001 0.000 0.218 107 A C 2.451 180.109 177.584 0.123 0.000 1.188 107 A CA 2.586 54.688 52.037 0.110 0.000 0.631 107 A CB -0.994 18.044 19.000 0.065 0.000 0.822 107 A HN 0.628 nan 8.150 nan 0.000 0.447 108 A N -0.608 122.315 122.820 0.172 0.000 1.908 108 A HA 0.087 4.407 4.320 -0.001 0.000 0.218 108 A C 2.467 180.212 177.584 0.268 0.000 1.181 108 A CA 2.137 54.363 52.037 0.315 0.000 0.627 108 A CB -1.531 17.634 19.000 0.275 0.000 0.818 108 A HN 0.811 nan 8.150 nan 0.000 0.445 109 G N -0.009 108.887 108.800 0.160 0.000 2.514 109 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.217 109 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.217 109 G C 1.187 176.093 174.900 0.010 0.000 1.198 109 G CA 1.208 46.305 45.100 -0.006 0.000 0.780 109 G HN 0.498 nan 8.290 nan 0.000 0.565 110 D N 0.146 120.615 120.400 0.114 0.000 2.149 110 D HA -0.104 4.536 4.640 -0.001 0.000 0.198 110 D C 2.383 178.642 176.300 -0.068 0.000 0.990 110 D CA 0.749 54.772 54.000 0.037 0.000 0.839 110 D CB -0.177 40.692 40.800 0.116 0.000 0.948 110 D HN 0.243 nan 8.370 nan 0.000 0.460 111 L N 0.722 121.915 121.223 -0.051 0.000 2.141 111 L HA -0.087 4.252 4.340 -0.001 0.000 0.209 111 L C 2.128 178.895 176.870 -0.172 0.000 1.094 111 L CA 1.052 55.772 54.840 -0.200 0.000 0.763 111 L CB -0.204 41.631 42.059 -0.373 0.000 0.908 111 L HN -0.174 nan 8.230 nan 0.000 0.437 112 V N -0.639 119.321 119.914 0.076 0.000 2.667 112 V HA -0.192 3.927 4.120 -0.001 0.000 0.252 112 V C 2.329 178.375 176.094 -0.081 0.000 1.065 112 V CA 1.313 63.691 62.300 0.129 0.000 1.083 112 V CB -0.442 31.475 31.823 0.157 0.000 0.692 112 V HN 0.466 nan 8.190 nan 0.000 0.468 113 L N 0.029 121.120 121.223 -0.220 0.000 2.044 113 L HA -0.014 4.326 4.340 -0.001 0.000 0.205 113 L C 2.359 179.035 176.870 -0.322 0.000 1.075 113 L CA 1.800 56.379 54.840 -0.434 0.000 0.747 113 L CB -0.517 41.079 42.059 -0.771 0.000 0.903 113 L HN 0.128 nan 8.230 nan 0.000 0.435 114 V N 0.137 119.923 119.914 -0.212 0.000 2.392 114 V HA -0.270 3.849 4.120 -0.001 0.000 0.249 114 V C 2.779 178.687 176.094 -0.311 0.000 1.059 114 V CA 1.738 63.957 62.300 -0.135 0.000 1.051 114 V CB -1.262 30.427 31.823 -0.223 0.000 0.658 114 V HN 0.735 nan 8.190 nan 0.000 0.455 115 S N 0.990 116.340 115.700 -0.583 0.000 2.399 115 S HA -0.146 4.324 4.470 -0.001 0.000 0.231 115 S C 2.034 176.559 174.600 -0.125 0.000 1.022 115 S CA 1.317 59.129 58.200 -0.646 0.000 0.983 115 S CB -0.460 62.480 63.200 -0.434 0.000 0.803 115 S HN 0.591 nan 8.310 nan 0.000 0.480 116 A N 1.423 124.165 122.820 -0.129 0.000 1.840 116 A HA 0.218 4.538 4.320 -0.001 0.000 0.214 116 A C 1.941 179.476 177.584 -0.082 0.000 1.198 116 A CA 1.049 53.033 52.037 -0.088 0.000 0.608 116 A CB -1.237 17.694 19.000 -0.114 0.000 0.839 116 A HN 0.520 nan 8.150 nan 0.000 0.443 117 F N -0.597 119.332 119.950 -0.036 0.000 2.091 117 F HA -0.306 4.221 4.527 -0.001 0.000 0.299 117 F C 2.603 178.376 175.800 -0.045 0.000 1.103 117 F CA 1.643 59.612 58.000 -0.050 0.000 1.228 117 F CB -0.323 38.656 39.000 -0.035 0.000 0.984 117 F HN 0.454 nan 8.300 nan 0.000 0.477 118 H N 0.348 119.491 119.070 0.123 0.000 2.290 118 H HA -0.155 4.400 4.556 -0.001 0.000 0.298 118 H C 2.071 177.446 175.328 0.078 0.000 1.087 118 H CA 2.218 58.336 56.048 0.116 0.000 1.291 118 H CB -0.530 29.365 29.762 0.222 0.000 1.369 118 H HN 0.136 nan 8.280 nan 0.000 0.492 119 T N 0.930 115.647 114.554 0.273 0.000 2.720 119 T HA -0.102 4.248 4.350 -0.001 0.000 0.268 119 T C 2.367 177.041 174.700 -0.044 0.000 1.037 119 T CA 1.430 63.618 62.100 0.146 0.000 1.144 119 T CB -0.438 68.490 68.868 0.100 0.000 0.864 119 T HN 0.158 nan 8.240 nan 0.000 0.444 120 V N 1.349 121.176 119.914 -0.146 0.000 2.407 120 V HA -0.152 3.967 4.120 -0.001 0.000 0.248 120 V C 2.545 178.559 176.094 -0.135 0.000 1.055 120 V CA 1.884 64.031 62.300 -0.254 0.000 1.049 120 V CB -0.614 30.954 31.823 -0.425 0.000 0.662 120 V HN 0.441 nan 8.190 nan 0.000 0.455 121 E N 0.483 120.619 120.200 -0.107 0.000 2.077 121 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 121 E C 2.172 178.697 176.600 -0.124 0.000 0.989 121 E CA 1.385 57.714 56.400 -0.118 0.000 0.800 121 E CB -0.190 29.411 29.700 -0.165 0.000 0.746 121 E HN 0.537 nan 8.360 nan 0.000 0.452 122 E N 0.441 120.554 120.200 -0.144 0.000 2.058 122 E HA -0.179 4.171 4.350 -0.001 0.000 0.194 122 E C 2.324 178.892 176.600 -0.053 0.000 0.997 122 E CA 1.227 57.569 56.400 -0.096 0.000 0.801 122 E CB -0.393 29.275 29.700 -0.054 0.000 0.746 122 E HN 0.461 nan 8.360 nan 0.000 0.450 123 I N 0.282 120.823 120.570 -0.048 0.000 2.236 123 I HA -0.243 3.927 4.170 -0.001 0.000 0.249 123 I C 1.673 177.774 176.117 -0.026 0.000 1.102 123 I CA 1.354 62.636 61.300 -0.030 0.000 1.365 123 I CB -0.561 37.419 38.000 -0.034 0.000 1.051 123 I HN 0.262 nan 8.210 nan 0.000 0.420 124 G N 1.302 110.079 108.800 -0.038 0.000 2.137 124 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.237 124 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.237 124 G C 0.128 175.016 174.900 -0.019 0.000 1.002 124 G CA 0.133 45.215 45.100 -0.030 0.000 0.702 124 G HN 0.430 nan 8.290 nan 0.000 0.515 125 N N 0.558 119.249 118.700 -0.016 0.000 2.500 125 N HA 0.239 4.979 4.740 -0.001 0.000 0.236 125 N C 1.405 176.914 175.510 -0.002 0.000 1.022 125 N CA -0.128 52.920 53.050 -0.003 0.000 0.935 125 N CB 0.333 38.825 38.487 0.009 0.000 1.147 125 N HN 0.213 nan 8.380 nan 0.000 0.512 126 N N 3.001 121.698 118.700 -0.004 0.000 2.011 126 N HA -0.219 4.521 4.740 -0.001 0.000 0.199 126 N C 1.112 176.627 175.510 0.008 0.000 1.047 126 N CA 1.994 55.043 53.050 -0.003 0.000 0.863 126 N CB 0.032 38.515 38.487 -0.006 0.000 1.056 126 N HN 0.567 nan 8.380 nan 0.000 0.427 127 K N -0.203 120.201 120.400 0.007 0.000 2.160 127 K HA -0.155 4.164 4.320 -0.001 0.000 0.206 127 K C 1.842 178.459 176.600 0.029 0.000 1.047 127 K CA 0.809 57.101 56.287 0.009 0.000 0.930 127 K CB -0.250 32.251 32.500 0.000 0.000 0.720 127 K HN 0.144 nan 8.250 nan 0.000 0.450 128 L N 1.181 122.428 121.223 0.040 0.000 2.023 128 L HA -0.086 4.254 4.340 -0.001 0.000 0.205 128 L C 2.418 179.357 176.870 0.115 0.000 1.073 128 L CA 1.452 56.340 54.840 0.080 0.000 0.745 128 L CB -0.408 41.684 42.059 0.054 0.000 0.900 128 L HN -0.004 nan 8.230 nan 0.000 0.435 129 R N -0.547 119.988 120.500 0.058 0.000 2.096 129 R HA -0.210 4.129 4.340 -0.001 0.000 0.240 129 R C 2.455 178.837 176.300 0.137 0.000 1.139 129 R CA 2.031 58.172 56.100 0.069 0.000 0.952 129 R CB -0.210 30.099 30.300 0.015 0.000 0.854 129 R HN 0.374 nan 8.270 nan 0.000 0.436 130 R N -0.329 120.223 120.500 0.086 0.000 2.066 130 R HA -0.067 4.272 4.340 -0.001 0.000 0.232 130 R C 2.410 178.770 176.300 0.101 0.000 1.131 130 R CA 1.267 57.412 56.100 0.074 0.000 0.955 130 R CB -0.405 29.911 30.300 0.027 0.000 0.851 130 R HN 0.291 nan 8.270 nan 0.000 0.432 131 A N 0.843 123.718 122.820 0.092 0.000 1.917 131 A HA -0.213 4.107 4.320 -0.001 0.000 0.219 131 A C 1.954 179.610 177.584 0.119 0.000 1.182 131 A CA 1.333 53.402 52.037 0.054 0.000 0.633 131 A CB -0.670 18.349 19.000 0.033 0.000 0.819 131 A HN 0.240 nan 8.150 nan 0.000 0.448 132 F N -0.653 119.331 119.950 0.057 0.000 2.075 132 F HA -0.148 4.379 4.527 -0.001 0.000 0.297 132 F C 2.082 177.980 175.800 0.163 0.000 1.113 132 F CA 1.796 59.853 58.000 0.095 0.000 1.218 132 F CB -0.437 38.634 39.000 0.118 0.000 0.984 132 F HN 0.258 nan 8.300 nan 0.000 0.472 133 L N 0.531 122.005 121.223 0.418 0.000 2.012 133 L HA -0.282 4.057 4.340 -0.001 0.000 0.210 133 L C 2.067 179.051 176.870 0.190 0.000 1.073 133 L CA 2.055 57.108 54.840 0.356 0.000 0.748 133 L CB -1.235 40.932 42.059 0.180 0.000 0.891 133 L HN 0.235 nan 8.230 nan 0.000 0.431 134 N N -1.056 117.711 118.700 0.112 0.000 2.364 134 N HA -0.146 4.594 4.740 -0.001 0.000 0.183 134 N C 1.660 177.204 175.510 0.056 0.000 1.022 134 N CA 1.248 54.334 53.050 0.061 0.000 0.883 134 N CB 0.197 38.693 38.487 0.014 0.000 0.965 134 N HN 0.338 nan 8.380 nan 0.000 0.438 135 V N 1.205 121.144 119.914 0.040 0.000 2.407 135 V HA -0.093 4.027 4.120 -0.001 0.000 0.245 135 V C 2.067 178.175 176.094 0.023 0.000 1.041 135 V CA 0.980 63.287 62.300 0.011 0.000 1.040 135 V CB -0.139 31.622 31.823 -0.104 0.000 0.671 135 V HN 0.277 nan 8.190 nan 0.000 0.455 136 I N 0.738 121.337 120.570 0.048 0.000 3.001 136 I HA -0.036 4.134 4.170 -0.001 0.000 0.268 136 I C 2.282 178.484 176.117 0.141 0.000 1.267 136 I CA 1.123 62.482 61.300 0.098 0.000 1.472 136 I CB -0.588 37.479 38.000 0.112 0.000 1.089 136 I HN 0.380 nan 8.210 nan 0.000 0.468 137 G N 0.892 109.765 108.800 0.122 0.000 2.426 137 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.214 137 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.214 137 G C 1.717 176.666 174.900 0.083 0.000 1.156 137 G CA 0.049 45.212 45.100 0.105 0.000 0.802 137 G HN 0.261 nan 8.290 nan 0.000 0.534 138 K N -0.231 120.213 120.400 0.074 0.000 2.155 138 K HA 0.126 4.446 4.320 -0.001 0.000 0.203 138 K C 2.553 179.188 176.600 0.058 0.000 1.052 138 K CA 0.682 57.007 56.287 0.063 0.000 0.948 138 K CB -0.186 32.356 32.500 0.071 0.000 0.728 138 K HN 0.274 nan 8.250 nan 0.000 0.448 139 M N 0.491 120.130 119.600 0.065 0.000 2.066 139 M HA -0.169 4.311 4.480 -0.001 0.000 0.259 139 M C 2.240 178.581 176.300 0.069 0.000 1.074 139 M CA 1.668 57.003 55.300 0.059 0.000 1.114 139 M CB -0.316 32.327 32.600 0.072 0.000 1.306 139 M HN -0.028 nan 8.290 nan 0.000 0.411 140 S N -0.126 115.638 115.700 0.107 0.000 2.440 140 S HA -0.169 4.301 4.470 -0.001 0.000 0.238 140 S C 1.702 176.345 174.600 0.072 0.000 1.010 140 S CA 1.231 59.498 58.200 0.110 0.000 0.972 140 S CB -0.399 62.892 63.200 0.151 0.000 0.774 140 S HN 0.448 nan 8.310 nan 0.000 0.501 141 E N 1.265 121.501 120.200 0.060 0.000 2.033 141 E HA -0.041 4.309 4.350 -0.001 0.000 0.189 141 E C 2.275 178.894 176.600 0.031 0.000 0.979 141 E CA 0.779 57.206 56.400 0.044 0.000 0.802 141 E CB -0.252 29.474 29.700 0.042 0.000 0.763 141 E HN 0.431 nan 8.360 nan 0.000 0.449 142 A N 1.630 124.466 122.820 0.027 0.000 1.865 142 A HA -0.282 4.038 4.320 -0.001 0.000 0.217 142 A C 2.083 179.673 177.584 0.010 0.000 1.191 142 A CA 1.973 54.018 52.037 0.013 0.000 0.623 142 A CB -0.840 18.162 19.000 0.003 0.000 0.826 142 A HN 0.496 nan 8.150 nan 0.000 0.444 143 E N -0.843 119.365 120.200 0.014 0.000 2.171 143 E HA -0.230 4.119 4.350 -0.001 0.000 0.197 143 E C 1.841 178.443 176.600 0.004 0.000 0.997 143 E CA 1.451 57.856 56.400 0.008 0.000 0.810 143 E CB -0.174 29.533 29.700 0.011 0.000 0.738 143 E HN 0.494 nan 8.360 nan 0.000 0.467 144 L N 0.342 121.572 121.223 0.012 0.000 2.023 144 L HA -0.083 4.256 4.340 -0.001 0.000 0.205 144 L C 2.082 178.953 176.870 0.001 0.000 1.073 144 L CA 1.267 56.111 54.840 0.006 0.000 0.745 144 L CB -0.438 41.631 42.059 0.016 0.000 0.900 144 L HN 0.134 nan 8.230 nan 0.000 0.435 145 I N 0.370 120.945 120.570 0.009 0.000 2.315 145 I HA -0.310 3.860 4.170 -0.001 0.000 0.251 145 I C 2.573 178.693 176.117 0.005 0.000 1.125 145 I CA 1.632 62.938 61.300 0.010 0.000 1.392 145 I CB -0.671 37.339 38.000 0.016 0.000 1.065 145 I HN 0.511 nan 8.210 nan 0.000 0.424 146 E N -0.089 120.111 120.200 0.001 0.000 2.072 146 E HA -0.244 4.106 4.350 -0.001 0.000 0.191 146 E C 2.015 178.594 176.600 -0.036 0.000 0.985 146 E CA 0.978 57.376 56.400 -0.003 0.000 0.801 146 E CB 0.062 29.762 29.700 0.000 0.000 0.750 146 E HN 0.414 nan 8.360 nan 0.000 0.452 147 Q N 0.186 119.958 119.800 -0.046 0.000 2.230 147 Q HA -0.041 4.299 4.340 -0.001 0.000 0.202 147 Q C 2.317 178.263 176.000 -0.091 0.000 0.963 147 Q CA 0.701 56.453 55.803 -0.086 0.000 0.866 147 Q CB -0.003 28.697 28.738 -0.063 0.000 0.931 147 Q HN 0.438 nan 8.270 nan 0.000 0.452 148 L N 0.575 121.771 121.223 -0.044 0.000 2.109 148 L HA -0.055 4.285 4.340 -0.001 0.000 0.207 148 L C 1.563 178.420 176.870 -0.021 0.000 1.086 148 L CA 1.232 56.056 54.840 -0.026 0.000 0.760 148 L CB -0.382 41.676 42.059 -0.001 0.000 0.910 148 L HN 0.112 nan 8.230 nan 0.000 0.437 149 S N -0.890 114.800 115.700 -0.016 0.000 2.582 149 S HA 0.102 4.571 4.470 -0.001 0.000 0.249 149 S C 1.449 176.032 174.600 -0.028 0.000 1.072 149 S CA -0.507 57.703 58.200 0.016 0.000 1.115 149 S CB 0.044 63.271 63.200 0.045 0.000 0.790 149 S HN 0.245 nan 8.310 nan 0.000 0.459 150 R N 0.985 121.390 120.500 -0.158 0.000 2.112 150 R HA -0.161 4.179 4.340 -0.001 0.000 0.242 150 R C 0.293 176.264 176.300 -0.549 0.000 1.137 150 R CA 1.977 57.801 56.100 -0.459 0.000 0.944 150 R CB -0.176 29.704 30.300 -0.700 0.000 0.857 150 R HN 0.674 nan 8.270 nan 0.000 0.435 151 Y N -0.580 119.758 120.300 0.064 0.000 2.716 151 Y HA 0.343 4.892 4.550 -0.001 0.000 0.260 151 Y C -0.499 175.617 175.900 0.360 0.000 1.141 151 Y CA -0.829 57.363 58.100 0.153 0.000 1.168 151 Y CB 0.871 39.306 38.460 -0.041 0.000 1.189 151 Y HN -0.154 nan 8.280 nan 0.000 0.549 152 K N 2.061 122.722 120.400 0.434 0.000 2.208 152 K HA 0.399 4.719 4.320 -0.001 0.000 0.247 152 K C -2.930 173.929 176.600 0.433 0.000 0.953 152 K CA -2.152 54.385 56.287 0.415 0.000 0.837 152 K CB 1.382 34.018 32.500 0.227 0.000 1.131 152 K HN -0.178 nan 8.250 nan 0.000 0.431 153 P HA 0.123 nan 4.420 nan 0.000 0.281 153 P C -0.392 176.950 177.300 0.070 0.000 1.286 153 P CA -0.239 62.932 63.100 0.119 0.000 0.772 153 P CB 0.193 32.001 31.700 0.179 0.000 0.862 154 I N 1.371 121.954 120.570 0.021 0.000 2.970 154 I HA 0.555 4.725 4.170 -0.001 0.000 0.310 154 I C 0.544 176.677 176.117 0.027 0.000 1.010 154 I CA -0.756 60.572 61.300 0.046 0.000 1.228 154 I CB 1.060 39.104 38.000 0.073 0.000 1.433 154 I HN 0.221 nan 8.210 nan 0.000 0.573 155 T N -0.424 114.162 114.554 0.053 0.000 2.927 155 T HA 0.303 4.653 4.350 -0.001 0.000 0.281 155 T C 0.633 175.381 174.700 0.080 0.000 0.998 155 T CA -0.718 61.410 62.100 0.045 0.000 1.019 155 T CB 1.754 70.650 68.868 0.047 0.000 1.061 155 T HN 0.762 nan 8.240 nan 0.000 0.518 156 K N 0.123 120.562 120.400 0.065 0.000 2.360 156 K HA -0.076 4.243 4.320 -0.001 0.000 0.201 156 K C 1.896 178.599 176.600 0.171 0.000 1.046 156 K CA 1.295 57.655 56.287 0.122 0.000 0.940 156 K CB -0.301 32.249 32.500 0.084 0.000 0.748 156 K HN 0.700 nan 8.250 nan 0.000 0.465 157 E N 0.481 120.748 120.200 0.112 0.000 2.042 157 E HA -0.052 4.298 4.350 -0.001 0.000 0.189 157 E C 1.430 178.087 176.600 0.096 0.000 0.974 157 E CA 1.303 57.757 56.400 0.090 0.000 0.806 157 E CB 0.069 29.805 29.700 0.059 0.000 0.769 157 E HN 0.362 nan 8.360 nan 0.000 0.451 158 E N -0.708 119.552 120.200 0.100 0.000 2.204 158 E HA -0.223 4.127 4.350 -0.001 0.000 0.195 158 E C 1.676 178.350 176.600 0.124 0.000 0.990 158 E CA 0.852 57.308 56.400 0.092 0.000 0.821 158 E CB -0.197 29.555 29.700 0.087 0.000 0.750 158 E HN 0.305 nan 8.360 nan 0.000 0.477 159 Y N 1.630 121.948 120.300 0.029 0.000 2.109 159 Y HA -0.200 4.349 4.550 -0.001 0.000 0.285 159 Y C 1.979 177.896 175.900 0.029 0.000 1.131 159 Y CA 1.394 59.515 58.100 0.035 0.000 1.121 159 Y CB -0.424 38.070 38.460 0.057 0.000 0.987 159 Y HN -0.089 nan 8.280 nan 0.000 0.495 160 L N 0.006 121.215 121.223 -0.024 0.000 1.990 160 L HA -0.312 4.028 4.340 -0.001 0.000 0.213 160 L C 2.581 179.377 176.870 -0.123 0.000 1.072 160 L CA 1.963 56.723 54.840 -0.133 0.000 0.755 160 L CB -0.693 41.362 42.059 -0.007 0.000 0.889 160 L HN 0.158 nan 8.230 nan 0.000 0.432 161 R N -0.281 120.192 120.500 -0.045 0.000 2.261 161 R HA -0.161 4.179 4.340 -0.001 0.000 0.236 161 R C 2.037 178.309 176.300 -0.046 0.000 1.141 161 R CA 1.166 57.249 56.100 -0.028 0.000 1.001 161 R CB -0.250 30.053 30.300 0.005 0.000 0.866 161 R HN 0.473 nan 8.270 nan 0.000 0.468 162 I N -0.682 119.834 120.570 -0.091 0.000 2.729 162 I HA -0.139 4.031 4.170 -0.001 0.000 0.256 162 I C 2.183 178.216 176.117 -0.141 0.000 1.115 162 I CA 0.431 61.677 61.300 -0.091 0.000 1.446 162 I CB -0.097 37.860 38.000 -0.072 0.000 1.176 162 I HN -0.018 nan 8.210 nan 0.000 0.446 163 V N -1.257 118.486 119.914 -0.286 0.000 2.759 163 V HA -0.143 3.977 4.120 -0.001 0.000 0.256 163 V C 1.755 177.764 176.094 -0.142 0.000 1.080 163 V CA 1.537 63.672 62.300 -0.276 0.000 1.101 163 V CB -0.900 30.610 31.823 -0.522 0.000 0.698 163 V HN 0.425 nan 8.190 nan 0.000 0.477 164 E N 1.063 121.189 120.200 -0.123 0.000 2.371 164 E HA 0.118 4.468 4.350 -0.001 0.000 0.194 164 E C 2.179 178.760 176.600 -0.031 0.000 1.012 164 E CA 0.805 57.161 56.400 -0.073 0.000 0.860 164 E CB 0.014 29.674 29.700 -0.066 0.000 0.811 164 E HN 0.728 nan 8.360 nan 0.000 0.502 165 G N 2.141 110.927 108.800 -0.023 0.000 2.559 165 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.209 165 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.209 165 G C 1.552 176.460 174.900 0.013 0.000 1.151 165 G CA 0.196 45.301 45.100 0.009 0.000 0.824 165 G HN 0.140 nan 8.290 nan 0.000 0.543 166 K N -0.197 120.204 120.400 0.001 0.000 2.243 166 K HA 0.234 4.554 4.320 -0.001 0.000 0.201 166 K C 2.120 178.739 176.600 0.031 0.000 1.051 166 K CA 1.533 57.827 56.287 0.011 0.000 0.970 166 K CB 0.059 32.562 32.500 0.004 0.000 0.755 166 K HN 0.217 nan 8.250 nan 0.000 0.465 167 S N -0.132 115.596 115.700 0.047 0.000 2.877 167 S HA 0.174 4.643 4.470 -0.001 0.000 0.230 167 S C 2.070 176.770 174.600 0.166 0.000 0.999 167 S CA 0.310 58.588 58.200 0.130 0.000 0.866 167 S CB -0.479 62.828 63.200 0.179 0.000 0.819 167 S HN 0.424 nan 8.310 nan 0.000 0.607 168 G N 1.765 110.626 108.800 0.102 0.000 2.476 168 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.218 168 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.218 168 G C 1.692 176.597 174.900 0.008 0.000 1.164 168 G CA 1.300 46.439 45.100 0.064 0.000 0.768 168 G HN 0.760 nan 8.290 nan 0.000 0.560 169 A N 0.457 123.274 122.820 -0.006 0.000 1.915 169 A HA -0.150 4.170 4.320 -0.001 0.000 0.220 169 A C 2.395 179.997 177.584 0.030 0.000 1.198 169 A CA 2.111 54.163 52.037 0.027 0.000 0.647 169 A CB -0.588 18.448 19.000 0.060 0.000 0.825 169 A HN 0.526 nan 8.150 nan 0.000 0.456 170 L N -2.158 119.042 121.223 -0.038 0.000 2.109 170 L HA 0.050 4.389 4.340 -0.001 0.000 0.207 170 L C 2.143 178.920 176.870 -0.155 0.000 1.086 170 L CA 1.613 56.370 54.840 -0.139 0.000 0.760 170 L CB -0.763 41.156 42.059 -0.234 0.000 0.910 170 L HN 0.335 nan 8.230 nan 0.000 0.437 171 F N -0.050 119.834 119.950 -0.109 0.000 2.216 171 F HA -0.051 4.475 4.527 -0.001 0.000 0.300 171 F C 2.398 178.135 175.800 -0.104 0.000 1.085 171 F CA 1.369 59.295 58.000 -0.123 0.000 1.326 171 F CB -1.178 37.734 39.000 -0.147 0.000 1.027 171 F HN 0.184 nan 8.300 nan 0.000 0.497 172 G N -0.280 108.529 108.800 0.014 0.000 2.414 172 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.215 172 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.215 172 G C 1.635 176.663 174.900 0.214 0.000 1.188 172 G CA 0.786 45.822 45.100 -0.106 0.000 0.783 172 G HN 0.319 nan 8.290 nan 0.000 0.537 173 L N 1.424 122.804 121.223 0.262 0.000 2.187 173 L HA 0.139 4.478 4.340 -0.001 0.000 0.213 173 L C 2.942 179.859 176.870 0.080 0.000 1.100 173 L CA 1.816 56.758 54.840 0.170 0.000 0.765 173 L CB -0.499 41.564 42.059 0.006 0.000 0.904 173 L HN 0.241 nan 8.230 nan 0.000 0.437 174 A N -0.590 122.261 122.820 0.050 0.000 1.873 174 A HA -0.116 4.204 4.320 -0.001 0.000 0.215 174 A C 2.147 179.772 177.584 0.068 0.000 1.186 174 A CA 1.869 53.934 52.037 0.047 0.000 0.616 174 A CB -0.713 18.301 19.000 0.023 0.000 0.823 174 A HN 0.477 nan 8.150 nan 0.000 0.442 175 L N -1.104 120.177 121.223 0.096 0.000 2.418 175 L HA -0.002 4.338 4.340 -0.001 0.000 0.218 175 L C 2.499 179.368 176.870 -0.001 0.000 1.125 175 L CA 0.964 55.855 54.840 0.085 0.000 0.835 175 L CB -0.239 41.925 42.059 0.174 0.000 0.953 175 L HN 0.560 nan 8.230 nan 0.000 0.454 176 Q N 0.324 120.147 119.800 0.037 0.000 2.360 176 Q HA 0.021 4.360 4.340 -0.001 0.000 0.202 176 Q C 2.097 178.057 176.000 -0.065 0.000 0.915 176 Q CA 0.023 55.833 55.803 0.012 0.000 0.943 176 Q CB 0.374 29.181 28.738 0.116 0.000 1.064 176 Q HN 0.533 nan 8.270 nan 0.000 0.511 177 L N 1.683 122.845 121.223 -0.101 0.000 1.956 177 L HA -0.173 4.167 4.340 -0.001 0.000 0.216 177 L C -0.550 176.150 176.870 -0.283 0.000 1.073 177 L CA 1.708 56.483 54.840 -0.109 0.000 0.762 177 L CB -1.634 40.411 42.059 -0.023 0.000 0.889 177 L HN 0.282 nan 8.230 nan 0.000 0.433 178 P HA -0.249 nan 4.420 nan 0.000 0.216 178 P C 1.344 178.500 177.300 -0.240 0.000 1.153 178 P CA 2.337 64.996 63.100 -0.735 0.000 0.858 178 P CB -0.036 31.020 31.700 -1.073 0.000 0.789 179 A N 0.342 123.036 122.820 -0.208 0.000 1.883 179 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 179 A C 2.552 180.103 177.584 -0.054 0.000 1.186 179 A CA 1.719 53.693 52.037 -0.105 0.000 0.624 179 A CB -1.656 17.293 19.000 -0.086 0.000 0.822 179 A HN 0.134 nan 8.150 nan 0.000 0.444 180 L N -0.655 120.542 121.223 -0.043 0.000 2.042 180 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 180 L C 2.578 179.458 176.870 0.016 0.000 1.076 180 L CA 1.133 55.970 54.840 -0.004 0.000 0.749 180 L CB -0.612 41.461 42.059 0.022 0.000 0.893 180 L HN 0.382 nan 8.230 nan 0.000 0.432 181 L N -0.702 120.540 121.223 0.031 0.000 2.083 181 L HA -0.165 4.175 4.340 -0.001 0.000 0.209 181 L C 2.627 179.525 176.870 0.047 0.000 1.083 181 L CA 0.948 55.829 54.840 0.067 0.000 0.752 181 L CB -0.518 41.630 42.059 0.148 0.000 0.899 181 L HN 0.277 nan 8.230 nan 0.000 0.433 182 E N 0.111 120.328 120.200 0.028 0.000 2.268 182 E HA -0.089 4.261 4.350 -0.001 0.000 0.195 182 E C 1.585 178.190 176.600 0.008 0.000 0.995 182 E CA 0.951 57.362 56.400 0.019 0.000 0.836 182 E CB 0.015 29.716 29.700 0.002 0.000 0.763 182 E HN 0.558 nan 8.360 nan 0.000 0.491 183 G N 1.568 110.370 108.800 0.004 0.000 2.144 183 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.218 183 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.218 183 G C -0.101 174.794 174.900 -0.008 0.000 0.988 183 G CA 0.126 45.226 45.100 -0.000 0.000 0.659 183 G HN 0.285 nan 8.290 nan 0.000 0.522 184 E N -0.550 119.641 120.200 -0.014 0.000 2.212 184 E HA 0.642 4.991 4.350 -0.001 0.000 0.270 184 E C 1.434 178.020 176.600 -0.023 0.000 0.956 184 E CA -0.863 55.526 56.400 -0.019 0.000 0.825 184 E CB 1.489 31.174 29.700 -0.025 0.000 1.167 184 E HN 0.093 nan 8.360 nan 0.000 0.400 185 L N 1.404 122.615 121.223 -0.020 0.000 1.970 185 L HA -0.105 4.235 4.340 -0.001 0.000 0.212 185 L C 1.488 178.346 176.870 -0.019 0.000 1.071 185 L CA 1.387 56.215 54.840 -0.021 0.000 0.751 185 L CB -0.672 41.378 42.059 -0.015 0.000 0.889 185 L HN 0.978 nan 8.230 nan 0.000 0.432 186 G N -0.023 108.768 108.800 -0.015 0.000 2.305 186 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.287 186 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.287 186 G C 0.633 175.551 174.900 0.029 0.000 1.036 186 G CA 0.749 45.843 45.100 -0.010 0.000 0.887 186 G HN 0.547 nan 8.290 nan 0.000 0.505 187 E N -0.550 119.671 120.200 0.035 0.000 2.153 187 E HA -0.111 4.238 4.350 -0.001 0.000 0.194 187 E C 1.735 178.407 176.600 0.120 0.000 0.988 187 E CA 1.068 57.515 56.400 0.080 0.000 0.811 187 E CB -0.071 29.660 29.700 0.051 0.000 0.746 187 E HN 0.511 nan 8.360 nan 0.000 0.466 188 D N 0.946 121.390 120.400 0.074 0.000 2.144 188 D HA -0.125 4.515 4.640 -0.001 0.000 0.199 188 D C 2.030 178.382 176.300 0.088 0.000 0.984 188 D CA 0.727 54.770 54.000 0.071 0.000 0.834 188 D CB -0.167 40.663 40.800 0.049 0.000 0.955 188 D HN 0.154 nan 8.370 nan 0.000 0.465 189 L N -0.322 120.954 121.223 0.088 0.000 2.017 189 L HA -0.212 4.128 4.340 -0.001 0.000 0.208 189 L C 2.408 179.355 176.870 0.128 0.000 1.073 189 L CA 1.013 55.915 54.840 0.104 0.000 0.745 189 L CB -0.480 41.610 42.059 0.051 0.000 0.894 189 L HN 0.070 nan 8.230 nan 0.000 0.432 190 Y N 1.399 121.712 120.300 0.021 0.000 2.081 190 Y HA -0.327 4.223 4.550 -0.001 0.000 0.280 190 Y C 2.316 178.233 175.900 0.027 0.000 1.163 190 Y CA 2.067 60.179 58.100 0.021 0.000 1.135 190 Y CB -0.660 37.806 38.460 0.009 0.000 0.970 190 Y HN 0.237 nan 8.280 nan 0.000 0.498 191 N N -0.226 118.465 118.700 -0.014 0.000 2.205 191 N HA -0.216 4.524 4.740 -0.001 0.000 0.186 191 N C 1.700 177.144 175.510 -0.109 0.000 1.015 191 N CA 1.027 54.015 53.050 -0.104 0.000 0.862 191 N CB -0.305 38.192 38.487 0.017 0.000 0.986 191 N HN 0.310 nan 8.380 nan 0.000 0.429 192 L N 1.199 122.400 121.223 -0.037 0.000 2.027 192 L HA 0.010 4.350 4.340 -0.001 0.000 0.206 192 L C 2.260 179.084 176.870 -0.076 0.000 1.074 192 L CA 1.661 56.485 54.840 -0.026 0.000 0.745 192 L CB -1.106 40.993 42.059 0.066 0.000 0.898 192 L HN 0.079 nan 8.230 nan 0.000 0.433 193 G N -1.140 107.624 108.800 -0.060 0.000 2.422 193 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.218 193 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.218 193 G C 1.546 176.374 174.900 -0.119 0.000 1.146 193 G CA 1.041 46.111 45.100 -0.051 0.000 0.769 193 G HN 0.342 nan 8.290 nan 0.000 0.547 194 V N 0.977 120.747 119.914 -0.241 0.000 2.332 194 V HA -0.198 3.922 4.120 -0.001 0.000 0.248 194 V C 3.129 179.123 176.094 -0.167 0.000 1.055 194 V CA 2.355 64.505 62.300 -0.250 0.000 1.038 194 V CB -0.898 30.704 31.823 -0.368 0.000 0.651 194 V HN 0.386 nan 8.190 nan 0.000 0.450 195 T N 0.234 114.692 114.554 -0.160 0.000 2.777 195 T HA -0.052 4.297 4.350 -0.001 0.000 0.266 195 T C 1.816 176.405 174.700 -0.186 0.000 1.040 195 T CA 1.599 63.612 62.100 -0.145 0.000 1.141 195 T CB -0.240 68.556 68.868 -0.120 0.000 0.868 195 T HN 0.367 nan 8.240 nan 0.000 0.444 196 I N 1.241 121.666 120.570 -0.241 0.000 2.226 196 I HA -0.098 4.071 4.170 -0.001 0.000 0.245 196 I C 2.913 178.736 176.117 -0.491 0.000 1.100 196 I CA 1.250 62.327 61.300 -0.372 0.000 1.374 196 I CB -0.859 36.862 38.000 -0.466 0.000 1.057 196 I HN 0.297 nan 8.210 nan 0.000 0.413 197 G N 0.585 109.122 108.800 -0.438 0.000 2.440 197 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.218 197 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.218 197 G C 1.657 176.533 174.900 -0.041 0.000 1.154 197 G CA 1.521 46.503 45.100 -0.196 0.000 0.767 197 G HN 0.296 nan 8.290 nan 0.000 0.552 198 T N 1.453 115.948 114.554 -0.097 0.000 2.652 198 T HA -0.089 4.261 4.350 -0.001 0.000 0.267 198 T C 2.387 177.019 174.700 -0.113 0.000 1.039 198 T CA 1.173 63.207 62.100 -0.110 0.000 1.153 198 T CB -0.209 68.577 68.868 -0.136 0.000 0.863 198 T HN 0.262 nan 8.240 nan 0.000 0.428 199 I N -0.091 120.397 120.570 -0.137 0.000 2.163 199 I HA -0.236 3.934 4.170 -0.001 0.000 0.243 199 I C 2.265 178.358 176.117 -0.040 0.000 1.085 199 I CA 1.771 62.994 61.300 -0.128 0.000 1.347 199 I CB -0.488 37.417 38.000 -0.158 0.000 1.044 199 I HN 0.253 nan 8.210 nan 0.000 0.408 200 Y N 1.586 121.783 120.300 -0.172 0.000 2.081 200 Y HA -0.406 4.144 4.550 -0.001 0.000 0.280 200 Y C 2.815 178.771 175.900 0.094 0.000 1.163 200 Y CA 2.295 60.361 58.100 -0.056 0.000 1.135 200 Y CB -0.222 38.138 38.460 -0.166 0.000 0.970 200 Y HN 0.127 nan 8.280 nan 0.000 0.498 201 Q N 0.383 120.217 119.800 0.057 0.000 2.020 201 Q HA -0.212 4.127 4.340 -0.001 0.000 0.202 201 Q C 2.248 178.237 176.000 -0.018 0.000 0.982 201 Q CA 2.410 58.208 55.803 -0.009 0.000 0.838 201 Q CB -0.435 28.332 28.738 0.048 0.000 0.899 201 Q HN 0.636 nan 8.270 nan 0.000 0.423 202 M N -0.826 118.751 119.600 -0.038 0.000 2.143 202 M HA -0.182 4.297 4.480 -0.001 0.000 0.258 202 M C 1.753 178.065 176.300 0.020 0.000 1.071 202 M CA 1.636 56.869 55.300 -0.111 0.000 1.088 202 M CB -0.393 31.935 32.600 -0.452 0.000 1.360 202 M HN 0.294 nan 8.290 nan 0.000 0.404 203 F N 1.073 120.942 119.950 -0.136 0.000 2.113 203 F HA -0.174 4.353 4.527 -0.001 0.000 0.297 203 F C 1.783 177.521 175.800 -0.103 0.000 1.103 203 F CA 1.890 59.827 58.000 -0.106 0.000 1.248 203 F CB -0.494 38.417 39.000 -0.148 0.000 0.999 203 F HN 0.065 nan 8.300 nan 0.000 0.475 204 D N 0.232 120.468 120.400 -0.274 0.000 2.144 204 D HA -0.171 4.468 4.640 -0.001 0.000 0.199 204 D C 1.776 177.966 176.300 -0.184 0.000 0.984 204 D CA 1.542 55.338 54.000 -0.339 0.000 0.834 204 D CB -0.222 40.403 40.800 -0.292 0.000 0.955 204 D HN 0.264 nan 8.370 nan 0.000 0.465 205 D N -0.523 119.846 120.400 -0.051 0.000 2.117 205 D HA -0.078 4.561 4.640 -0.001 0.000 0.198 205 D C 2.148 178.479 176.300 0.051 0.000 0.982 205 D CA 0.524 54.555 54.000 0.052 0.000 0.828 205 D CB -0.137 40.764 40.800 0.168 0.000 0.967 205 D HN 0.308 nan 8.370 nan 0.000 0.464 206 I N 0.369 120.949 120.570 0.016 0.000 2.179 206 I HA -0.238 3.932 4.170 -0.001 0.000 0.242 206 I C 2.270 178.375 176.117 -0.021 0.000 1.088 206 I CA 0.736 62.051 61.300 0.024 0.000 1.357 206 I CB -0.219 37.800 38.000 0.031 0.000 1.051 206 I HN -0.008 nan 8.210 nan 0.000 0.409 207 M N 0.140 119.613 119.600 -0.213 0.000 2.108 207 M HA -0.255 4.225 4.480 -0.001 0.000 0.261 207 M C 1.980 178.220 176.300 -0.099 0.000 1.066 207 M CA 1.831 56.997 55.300 -0.224 0.000 1.107 207 M CB -1.434 30.908 32.600 -0.430 0.000 1.356 207 M HN 0.250 nan 8.290 nan 0.000 0.406 208 D N -0.241 120.118 120.400 -0.069 0.000 2.144 208 D HA -0.171 4.469 4.640 -0.001 0.000 0.200 208 D C 1.845 178.155 176.300 0.017 0.000 0.978 208 D CA 0.979 54.965 54.000 -0.023 0.000 0.833 208 D CB -0.074 40.725 40.800 -0.002 0.000 0.961 208 D HN 0.256 nan 8.370 nan 0.000 0.470 209 F N 0.805 120.716 119.950 -0.066 0.000 2.098 209 F HA 0.036 4.562 4.527 -0.001 0.000 0.294 209 F C 2.241 178.009 175.800 -0.053 0.000 1.107 209 F CA 1.624 59.592 58.000 -0.053 0.000 1.234 209 F CB -0.572 38.399 39.000 -0.047 0.000 1.002 209 F HN 0.014 nan 8.300 nan 0.000 0.472 210 A N 0.055 122.970 122.820 0.158 0.000 1.940 210 A HA -0.083 4.236 4.320 -0.001 0.000 0.219 210 A C 2.215 179.764 177.584 -0.059 0.000 1.176 210 A CA 1.604 53.675 52.037 0.056 0.000 0.631 210 A CB -1.767 17.276 19.000 0.072 0.000 0.814 210 A HN 0.496 nan 8.150 nan 0.000 0.446 211 G N -1.329 107.432 108.800 -0.065 0.000 3.262 211 G HA2 0.312 4.271 3.960 -0.001 0.000 0.228 211 G HA3 0.312 4.271 3.960 -0.001 0.000 0.228 211 G C 0.479 175.317 174.900 -0.105 0.000 1.197 211 G CA -0.030 45.025 45.100 -0.076 0.000 0.819 211 G HN 0.486 nan 8.290 nan 0.000 0.531 212 M N 1.027 120.525 119.600 -0.170 0.000 2.251 212 M HA 0.203 4.683 4.480 -0.001 0.000 0.346 212 M C 0.999 177.202 176.300 -0.162 0.000 1.499 212 M CA -0.062 55.119 55.300 -0.198 0.000 1.128 212 M CB 0.780 33.172 32.600 -0.348 0.000 1.809 212 M HN 0.021 nan 8.290 nan 0.000 0.464 213 E N 4.461 124.592 120.200 -0.115 0.000 2.034 213 E HA 0.115 4.465 4.350 -0.001 0.000 0.192 213 E C 0.008 176.556 176.600 -0.086 0.000 0.963 213 E CA 1.097 57.444 56.400 -0.087 0.000 0.831 213 E CB 0.247 29.910 29.700 -0.061 0.000 0.801 213 E HN 0.674 nan 8.360 nan 0.000 0.463 214 K N 0.019 120.373 120.400 -0.077 0.000 2.312 214 K HA 0.361 4.681 4.320 -0.001 0.000 0.236 214 K C -0.103 176.445 176.600 -0.087 0.000 1.079 214 K CA -1.056 55.190 56.287 -0.067 0.000 0.900 214 K CB 1.370 33.846 32.500 -0.041 0.000 1.297 214 K HN -0.089 nan 8.250 nan 0.000 0.498 215 I N 0.957 121.483 120.570 -0.072 0.000 2.779 215 I HA 0.109 4.278 4.170 -0.001 0.000 0.285 215 I C 0.355 176.435 176.117 -0.061 0.000 1.134 215 I CA 0.549 61.790 61.300 -0.097 0.000 1.398 215 I CB 0.859 38.826 38.000 -0.054 0.000 1.404 215 I HN 0.634 nan 8.210 nan 0.000 0.587 216 G N 4.717 113.477 108.800 -0.066 0.000 2.483 216 G HA2 0.120 4.079 3.960 -0.001 0.000 0.248 216 G HA3 0.120 4.079 3.960 -0.001 0.000 0.248 216 G C 0.410 175.335 174.900 0.042 0.000 1.248 216 G CA -0.494 44.607 45.100 0.002 0.000 0.838 216 G HN 0.771 nan 8.290 nan 0.000 0.566 217 K N 0.281 120.708 120.400 0.045 0.000 2.574 217 K HA -0.047 4.273 4.320 -0.001 0.000 0.193 217 K C 0.777 177.422 176.600 0.075 0.000 1.035 217 K CA 1.052 57.369 56.287 0.051 0.000 0.982 217 K CB 0.275 32.799 32.500 0.041 0.000 0.795 217 K HN 0.700 nan 8.250 nan 0.000 0.491 218 D N -1.173 119.294 120.400 0.112 0.000 2.501 218 D HA 0.061 4.701 4.640 -0.001 0.000 0.224 218 D C 0.823 177.278 176.300 0.259 0.000 1.202 218 D CA 0.150 54.236 54.000 0.143 0.000 0.829 218 D CB 0.481 41.357 40.800 0.127 0.000 1.023 218 D HN 0.142 nan 8.370 nan 0.000 0.499 219 G N 0.064 109.003 108.800 0.231 0.000 2.148 219 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.254 219 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.254 219 G C -0.285 174.820 174.900 0.342 0.000 0.981 219 G CA 0.219 45.478 45.100 0.265 0.000 0.670 219 G HN 0.339 nan 8.290 nan 0.000 0.528 220 F N -0.825 119.138 119.950 0.021 0.000 2.631 220 F HA 0.687 5.214 4.527 -0.001 0.000 0.328 220 F C 0.902 176.387 175.800 -0.525 0.000 1.067 220 F CA -1.385 56.489 58.000 -0.209 0.000 0.969 220 F CB 0.913 39.947 39.000 0.057 0.000 1.332 220 F HN -0.042 nan 8.300 nan 0.000 0.490 221 L N 1.426 122.263 121.223 -0.643 0.000 2.559 221 L HA 0.005 4.344 4.340 -0.001 0.000 0.274 221 L C 0.136 176.915 176.870 -0.152 0.000 1.205 221 L CA 0.124 54.689 54.840 -0.459 0.000 0.907 221 L CB -0.091 41.751 42.059 -0.362 0.000 1.153 221 L HN 0.519 nan 8.230 nan 0.000 0.490 222 D N 4.616 124.928 120.400 -0.147 0.000 2.662 222 D HA 0.179 4.819 4.640 -0.001 0.000 0.228 222 D C -0.512 175.759 176.300 -0.048 0.000 1.090 222 D CA 0.249 54.206 54.000 -0.070 0.000 1.118 222 D CB -0.259 40.494 40.800 -0.079 0.000 1.129 222 D HN 0.245 nan 8.370 nan 0.000 0.472 223 L N 2.788 124.010 121.223 -0.001 0.000 2.296 223 L HA 0.282 4.622 4.340 -0.001 0.000 0.286 223 L C 1.785 178.678 176.870 0.038 0.000 1.023 223 L CA -0.863 53.996 54.840 0.032 0.000 0.812 223 L CB 1.709 43.817 42.059 0.082 0.000 1.223 223 L HN 0.176 nan 8.230 nan 0.000 0.421 224 K N 1.820 122.237 120.400 0.029 0.000 2.034 224 K HA -0.194 4.126 4.320 -0.001 0.000 0.214 224 K C 0.659 177.278 176.600 0.032 0.000 1.051 224 K CA 1.871 58.173 56.287 0.026 0.000 0.931 224 K CB -0.111 32.401 32.500 0.021 0.000 0.715 224 K HN 0.522 nan 8.250 nan 0.000 0.446 225 N N 1.273 120.001 118.700 0.047 0.000 2.295 225 N HA 0.097 4.836 4.740 -0.001 0.000 0.221 225 N C 0.730 176.275 175.510 0.057 0.000 1.129 225 N CA 0.732 53.812 53.050 0.050 0.000 0.836 225 N CB 0.790 39.320 38.487 0.072 0.000 1.040 225 N HN 0.558 nan 8.380 nan 0.000 0.494 226 G N 0.977 109.814 108.800 0.061 0.000 2.651 226 G HA2 -0.402 3.557 3.960 -0.001 0.000 0.315 226 G HA3 -0.402 3.557 3.960 -0.001 0.000 0.315 226 G C 1.084 176.055 174.900 0.119 0.000 1.258 226 G CA 0.730 45.883 45.100 0.088 0.000 1.002 226 G HN 0.112 nan 8.290 nan 0.000 0.551 227 V N 1.754 121.742 119.914 0.124 0.000 2.720 227 V HA 0.154 4.274 4.120 -0.001 0.000 0.256 227 V C 2.767 178.894 176.094 0.054 0.000 1.082 227 V CA 2.412 64.760 62.300 0.079 0.000 1.101 227 V CB -0.962 30.919 31.823 0.097 0.000 0.693 227 V HN 1.631 nan 8.190 nan 0.000 0.479 228 A N 0.365 123.255 122.820 0.117 0.000 2.900 228 A HA 0.294 4.614 4.320 -0.001 0.000 0.246 228 A C 0.842 178.589 177.584 0.272 0.000 1.725 228 A CA 0.484 52.667 52.037 0.243 0.000 1.400 228 A CB -0.540 18.587 19.000 0.211 0.000 0.973 228 A HN 0.340 nan 8.150 nan 0.000 0.635 229 S N -0.504 115.240 115.700 0.074 0.000 2.433 229 S HA 0.439 4.909 4.470 -0.001 0.000 0.310 229 S C 0.657 175.128 174.600 -0.215 0.000 1.097 229 S CA -0.660 57.552 58.200 0.021 0.000 1.103 229 S CB 0.112 63.333 63.200 0.035 0.000 0.992 229 S HN 0.514 nan 8.310 nan 0.000 0.469 230 F N 8.466 128.198 119.950 -0.363 0.000 2.063 230 F HA 0.003 4.530 4.527 -0.001 0.000 0.298 230 F C -0.794 174.764 175.800 -0.403 0.000 1.109 230 F CA 1.725 59.409 58.000 -0.527 0.000 1.212 230 F CB -1.057 37.838 39.000 -0.175 0.000 0.973 230 F HN 0.500 nan 8.300 nan 0.000 0.480 231 P HA -0.173 nan 4.420 nan 0.000 0.217 231 P C 2.212 179.172 177.300 -0.566 0.000 1.150 231 P CA 1.326 63.992 63.100 -0.722 0.000 0.832 231 P CB -0.202 30.997 31.700 -0.835 0.000 0.787 232 L N 0.054 121.014 121.223 -0.439 0.000 2.017 232 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 232 L C 2.670 179.378 176.870 -0.270 0.000 1.073 232 L CA 1.714 56.389 54.840 -0.274 0.000 0.745 232 L CB -1.276 40.685 42.059 -0.163 0.000 0.894 232 L HN -0.219 nan 8.230 nan 0.000 0.432 233 V N -1.295 118.422 119.914 -0.330 0.000 2.261 233 V HA -0.306 3.813 4.120 -0.001 0.000 0.246 233 V C 2.435 178.376 176.094 -0.256 0.000 1.047 233 V CA 2.173 64.301 62.300 -0.288 0.000 1.015 233 V CB -1.138 30.456 31.823 -0.382 0.000 0.642 233 V HN 0.497 nan 8.190 nan 0.000 0.446 234 T N 0.612 114.940 114.554 -0.377 0.000 2.653 234 T HA -0.291 4.058 4.350 -0.001 0.000 0.268 234 T C 2.049 176.627 174.700 -0.203 0.000 1.035 234 T CA 2.084 63.975 62.100 -0.349 0.000 1.154 234 T CB -0.536 67.962 68.868 -0.617 0.000 0.862 234 T HN 0.601 nan 8.240 nan 0.000 0.441 235 A N 1.266 123.985 122.820 -0.169 0.000 1.877 235 A HA -0.056 4.264 4.320 -0.001 0.000 0.216 235 A C 2.325 179.973 177.584 0.106 0.000 1.186 235 A CA 1.718 53.771 52.037 0.027 0.000 0.620 235 A CB -0.673 18.351 19.000 0.041 0.000 0.822 235 A HN 0.513 nan 8.150 nan 0.000 0.443 236 M N -0.918 118.690 119.600 0.013 0.000 2.374 236 M HA -0.083 4.396 4.480 -0.001 0.000 0.264 236 M C 1.836 178.138 176.300 0.003 0.000 1.067 236 M CA 0.865 56.182 55.300 0.028 0.000 1.103 236 M CB -0.256 32.321 32.600 -0.039 0.000 1.402 236 M HN 0.347 nan 8.290 nan 0.000 0.444 237 E N 1.058 121.231 120.200 -0.046 0.000 2.072 237 E HA -0.100 4.249 4.350 -0.001 0.000 0.190 237 E C 1.801 178.341 176.600 -0.099 0.000 0.982 237 E CA 1.208 57.571 56.400 -0.062 0.000 0.803 237 E CB 0.083 29.738 29.700 -0.076 0.000 0.755 237 E HN 0.534 nan 8.360 nan 0.000 0.453 238 K N -0.707 119.588 120.400 -0.175 0.000 2.128 238 K HA 0.056 4.376 4.320 -0.001 0.000 0.202 238 K C 0.251 176.577 176.600 -0.458 0.000 1.050 238 K CA 0.350 56.402 56.287 -0.391 0.000 0.966 238 K CB 0.199 32.311 32.500 -0.646 0.000 0.759 238 K HN -0.071 nan 8.250 nan 0.000 0.454 239 F N 1.338 121.338 119.950 0.083 0.000 2.361 239 F HA 0.264 4.791 4.527 -0.001 0.000 0.364 239 F C -1.940 173.901 175.800 0.069 0.000 1.117 239 F CA -2.785 55.299 58.000 0.140 0.000 1.071 239 F CB 1.434 40.662 39.000 0.380 0.000 1.188 239 F HN -0.149 nan 8.300 nan 0.000 0.464 240 P HA -0.121 nan 4.420 nan 0.000 0.220 240 P C 1.010 178.333 177.300 0.039 0.000 1.148 240 P CA 1.278 64.430 63.100 0.086 0.000 0.803 240 P CB 0.233 31.969 31.700 0.060 0.000 0.782 241 E N -0.190 120.015 120.200 0.008 0.000 2.118 241 E HA -0.169 4.181 4.350 -0.001 0.000 0.195 241 E C 2.023 178.436 176.600 -0.311 0.000 0.992 241 E CA 1.308 57.580 56.400 -0.213 0.000 0.804 241 E CB -0.545 28.903 29.700 -0.419 0.000 0.741 241 E HN 0.210 nan 8.360 nan 0.000 0.458 242 A N 1.661 124.360 122.820 -0.202 0.000 1.854 242 A HA -0.151 4.168 4.320 -0.001 0.000 0.214 242 A C 2.134 179.757 177.584 0.065 0.000 1.192 242 A CA 1.251 53.253 52.037 -0.059 0.000 0.611 242 A CB -0.467 18.674 19.000 0.234 0.000 0.832 242 A HN 0.071 nan 8.150 nan 0.000 0.442 243 R N -0.752 119.804 120.500 0.092 0.000 2.119 243 R HA -0.288 4.051 4.340 -0.001 0.000 0.246 243 R C 2.345 178.733 176.300 0.145 0.000 1.146 243 R CA 2.288 58.462 56.100 0.124 0.000 0.962 243 R CB -0.224 30.129 30.300 0.088 0.000 0.863 243 R HN 0.586 nan 8.270 nan 0.000 0.442 244 Q N 0.237 120.069 119.800 0.053 0.000 2.049 244 Q HA -0.061 4.279 4.340 -0.001 0.000 0.198 244 Q C 2.083 178.069 176.000 -0.023 0.000 0.971 244 Q CA 1.840 57.649 55.803 0.009 0.000 0.833 244 Q CB -0.146 28.569 28.738 -0.039 0.000 0.896 244 Q HN 0.349 nan 8.270 nan 0.000 0.434 245 M N -0.729 118.839 119.600 -0.052 0.000 2.144 245 M HA -0.177 4.302 4.480 -0.001 0.000 0.260 245 M C 1.714 177.964 176.300 -0.083 0.000 1.067 245 M CA 1.528 56.773 55.300 -0.093 0.000 1.095 245 M CB -0.347 32.199 32.600 -0.089 0.000 1.365 245 M HN 0.300 nan 8.290 nan 0.000 0.406 246 F N 1.376 121.280 119.950 -0.075 0.000 2.102 246 F HA -0.197 4.329 4.527 -0.001 0.000 0.298 246 F C 2.048 177.768 175.800 -0.134 0.000 1.105 246 F CA 1.848 59.837 58.000 -0.018 0.000 1.239 246 F CB -0.341 38.755 39.000 0.161 0.000 0.991 246 F HN 0.133 nan 8.300 nan 0.000 0.474 247 E N -0.337 119.807 120.200 -0.094 0.000 2.265 247 E HA -0.186 4.164 4.350 -0.001 0.000 0.196 247 E C 1.241 177.669 176.600 -0.286 0.000 0.996 247 E CA 1.010 57.301 56.400 -0.181 0.000 0.832 247 E CB -0.253 29.441 29.700 -0.010 0.000 0.756 247 E HN 0.461 nan 8.360 nan 0.000 0.491 248 N N 0.439 118.948 118.700 -0.318 0.000 2.336 248 N HA 0.028 4.768 4.740 -0.001 0.000 0.189 248 N C -0.261 174.921 175.510 -0.546 0.000 1.113 248 N CA 0.152 52.999 53.050 -0.338 0.000 0.858 248 N CB 0.604 38.942 38.487 -0.249 0.000 0.970 248 N HN -0.005 nan 8.380 nan 0.000 0.471 249 R N 0.215 120.195 120.500 -0.868 0.000 3.770 249 R HA -0.179 4.161 4.340 -0.001 0.000 0.305 249 R C -0.627 174.776 176.300 -1.493 0.000 1.184 249 R CA 0.366 55.532 56.100 -1.556 0.000 0.823 249 R CB -2.866 26.764 30.300 -1.116 0.000 1.285 249 R HN 0.295 nan 8.270 nan 0.000 0.499 250 D N 0.079 119.963 120.400 -0.860 0.000 2.545 250 D HA 0.110 4.750 4.640 -0.001 0.000 0.227 250 D C 1.117 177.267 176.300 -0.250 0.000 1.150 250 D CA -0.027 53.692 54.000 -0.469 0.000 1.046 250 D CB -0.272 40.372 40.800 -0.260 0.000 1.098 250 D HN 0.366 nan 8.370 nan 0.000 0.502 251 W N 1.283 122.546 121.300 -0.062 0.000 2.358 251 W HA -0.188 4.472 4.660 0.000 0.000 0.303 251 W C 2.483 179.006 176.519 0.006 0.000 1.208 251 W CA 0.134 57.468 57.345 -0.018 0.000 1.274 251 W CB -0.218 29.214 29.460 -0.047 0.000 1.138 251 W HN 0.234 nan 8.180 nan 0.000 0.515 252 S N 0.349 116.168 115.700 0.198 0.000 2.382 252 S HA -0.129 4.341 4.470 -0.001 0.000 0.228 252 S C 2.021 176.684 174.600 0.105 0.000 1.027 252 S CA 1.434 59.706 58.200 0.120 0.000 0.991 252 S CB -0.959 62.277 63.200 0.061 0.000 0.823 252 S HN 0.466 nan 8.310 nan 0.000 0.469 253 G N 1.370 110.215 108.800 0.074 0.000 2.395 253 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.214 253 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.214 253 G C 1.367 176.352 174.900 0.142 0.000 1.177 253 G CA 0.515 45.655 45.100 0.067 0.000 0.794 253 G HN 0.386 nan 8.290 nan 0.000 0.532 254 L N 0.506 121.833 121.223 0.175 0.000 2.012 254 L HA -0.028 4.311 4.340 -0.001 0.000 0.210 254 L C 2.754 179.810 176.870 0.310 0.000 1.073 254 L CA 1.711 56.714 54.840 0.272 0.000 0.748 254 L CB -0.323 41.964 42.059 0.378 0.000 0.891 254 L HN 0.085 nan 8.230 nan 0.000 0.431 255 M N -0.704 119.062 119.600 0.276 0.000 2.086 255 M HA -0.141 4.338 4.480 -0.001 0.000 0.261 255 M C 2.537 178.942 176.300 0.174 0.000 1.067 255 M CA 1.936 57.375 55.300 0.232 0.000 1.116 255 M CB -1.705 30.990 32.600 0.158 0.000 1.348 255 M HN 0.598 nan 8.290 nan 0.000 0.407 256 S N -0.212 115.578 115.700 0.149 0.000 2.423 256 S HA -0.126 4.344 4.470 -0.001 0.000 0.231 256 S C 1.893 176.559 174.600 0.111 0.000 1.014 256 S CA 0.723 58.986 58.200 0.105 0.000 0.965 256 S CB -0.932 62.321 63.200 0.088 0.000 0.785 256 S HN 0.392 nan 8.310 nan 0.000 0.495 257 F N 2.118 122.066 119.950 -0.004 0.000 2.187 257 F HA 0.294 4.821 4.527 -0.000 0.000 0.295 257 F C 2.269 178.024 175.800 -0.075 0.000 1.091 257 F CA 1.035 58.997 58.000 -0.063 0.000 1.308 257 F CB -0.381 38.581 39.000 -0.064 0.000 1.030 257 F HN 0.098 nan 8.300 nan 0.000 0.487 258 M N -0.606 119.015 119.600 0.035 0.000 2.358 258 M HA -0.163 4.317 4.480 -0.001 0.000 0.264 258 M C 2.133 178.371 176.300 -0.103 0.000 1.064 258 M CA 1.155 56.421 55.300 -0.057 0.000 1.093 258 M CB -0.320 32.330 32.600 0.083 0.000 1.401 258 M HN 0.034 nan 8.290 nan 0.000 0.440 259 R N 0.128 120.593 120.500 -0.058 0.000 2.140 259 R HA -0.048 4.292 4.340 -0.001 0.000 0.213 259 R C 1.899 178.126 176.300 -0.121 0.000 1.059 259 R CA 0.915 56.985 56.100 -0.051 0.000 1.000 259 R CB -0.104 30.196 30.300 0.001 0.000 0.910 259 R HN 0.485 nan 8.270 nan 0.000 0.455 260 E N 0.721 120.805 120.200 -0.195 0.000 2.031 260 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 260 E C 0.753 177.166 176.600 -0.311 0.000 0.994 260 E CA 1.177 57.429 56.400 -0.246 0.000 0.800 260 E CB 0.238 29.755 29.700 -0.306 0.000 0.752 260 E HN -0.037 nan 8.360 nan 0.000 0.447 261 K N -0.129 119.979 120.400 -0.488 0.000 2.476 261 K HA 0.088 4.408 4.320 -0.001 0.000 0.196 261 K C 0.533 177.022 176.600 -0.185 0.000 1.025 261 K CA 0.642 56.693 56.287 -0.393 0.000 1.138 261 K CB 0.347 32.443 32.500 -0.674 0.000 0.860 261 K HN 0.317 nan 8.250 nan 0.000 0.515 262 G N 2.919 111.622 108.800 -0.162 0.000 2.395 262 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.292 262 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.292 262 G C 0.835 175.679 174.900 -0.093 0.000 0.953 262 G CA 0.013 45.054 45.100 -0.098 0.000 1.207 262 G HN 0.226 nan 8.290 nan 0.000 0.503 263 I N -0.373 120.123 120.570 -0.122 0.000 2.163 263 I HA -0.101 4.068 4.170 -0.001 0.000 0.240 263 I C 2.797 178.799 176.117 -0.191 0.000 1.081 263 I CA 1.243 62.455 61.300 -0.148 0.000 1.353 263 I CB -1.069 36.826 38.000 -0.175 0.000 1.054 263 I HN 0.415 nan 8.210 nan 0.000 0.407 264 L N 1.284 122.396 121.223 -0.185 0.000 2.013 264 L HA -0.253 4.087 4.340 -0.001 0.000 0.212 264 L C 2.419 179.238 176.870 -0.086 0.000 1.073 264 L CA 2.035 56.775 54.840 -0.167 0.000 0.753 264 L CB -0.635 41.383 42.059 -0.069 0.000 0.890 264 L HN 0.091 nan 8.230 nan 0.000 0.432 265 K N -0.276 120.091 120.400 -0.054 0.000 2.057 265 K HA -0.149 4.171 4.320 -0.001 0.000 0.207 265 K C 2.042 178.628 176.600 -0.023 0.000 1.049 265 K CA 1.556 57.829 56.287 -0.023 0.000 0.931 265 K CB -0.437 32.051 32.500 -0.020 0.000 0.714 265 K HN 0.405 nan 8.250 nan 0.000 0.440 266 E N -0.036 120.133 120.200 -0.051 0.000 2.085 266 E HA -0.192 4.157 4.350 -0.001 0.000 0.194 266 E C 1.947 178.531 176.600 -0.026 0.000 0.994 266 E CA 1.360 57.734 56.400 -0.044 0.000 0.801 266 E CB -0.142 29.515 29.700 -0.071 0.000 0.743 266 E HN 0.312 nan 8.360 nan 0.000 0.453 267 C N 0.923 120.176 119.300 -0.078 0.000 2.425 267 C HA -0.082 4.378 4.460 -0.001 0.000 0.277 267 C C 2.346 177.452 174.990 0.195 0.000 1.280 267 C CA 0.453 59.480 59.018 0.015 0.000 1.744 267 C CB -0.791 26.810 27.740 -0.231 0.000 1.989 267 C HN 0.461 nan 8.230 nan 0.000 0.491 268 E N 0.719 120.980 120.200 0.101 0.000 2.077 268 E HA -0.175 4.175 4.350 -0.001 0.000 0.193 268 E C 2.118 178.772 176.600 0.090 0.000 0.989 268 E CA 0.884 57.351 56.400 0.111 0.000 0.800 268 E CB -0.211 29.534 29.700 0.075 0.000 0.746 268 E HN 0.638 nan 8.360 nan 0.000 0.452 269 E N 0.315 120.553 120.200 0.062 0.000 2.107 269 E HA -0.093 4.256 4.350 -0.001 0.000 0.191 269 E C 2.187 178.820 176.600 0.056 0.000 0.982 269 E CA 0.993 57.419 56.400 0.044 0.000 0.809 269 E CB -0.330 29.385 29.700 0.025 0.000 0.756 269 E HN 0.189 nan 8.360 nan 0.000 0.459 270 T N 1.967 116.577 114.554 0.094 0.000 2.833 270 T HA -0.134 4.216 4.350 -0.001 0.000 0.269 270 T C 1.862 176.615 174.700 0.089 0.000 1.054 270 T CA 0.736 62.907 62.100 0.118 0.000 1.135 270 T CB -0.160 68.850 68.868 0.236 0.000 0.869 270 T HN 0.011 nan 8.240 nan 0.000 0.466 271 L N 0.995 122.279 121.223 0.101 0.000 2.072 271 L HA 0.056 4.396 4.340 -0.001 0.000 0.205 271 L C 2.160 179.027 176.870 -0.004 0.000 1.079 271 L CA 1.669 56.530 54.840 0.036 0.000 0.752 271 L CB -0.444 41.666 42.059 0.085 0.000 0.906 271 L HN -0.089 nan 8.230 nan 0.000 0.436 272 K N -0.254 120.152 120.400 0.010 0.000 2.000 272 K HA -0.172 4.147 4.320 -0.001 0.000 0.218 272 K C 2.070 178.653 176.600 -0.029 0.000 1.053 272 K CA 1.931 58.209 56.287 -0.015 0.000 0.946 272 K CB -1.351 31.148 32.500 -0.002 0.000 0.723 272 K HN 0.267 nan 8.250 nan 0.000 0.446 273 V N 2.460 122.365 119.914 -0.015 0.000 2.233 273 V HA -0.303 3.817 4.120 -0.001 0.000 0.252 273 V C 2.629 178.701 176.094 -0.037 0.000 1.063 273 V CA 2.013 64.301 62.300 -0.021 0.000 1.032 273 V CB -0.716 31.103 31.823 -0.007 0.000 0.645 273 V HN 0.241 nan 8.190 nan 0.000 0.446 274 L N -0.509 120.690 121.223 -0.041 0.000 1.971 274 L HA -0.220 4.120 4.340 -0.001 0.000 0.215 274 L C 2.497 179.316 176.870 -0.086 0.000 1.072 274 L CA 1.773 56.575 54.840 -0.063 0.000 0.758 274 L CB -0.909 41.104 42.059 -0.076 0.000 0.889 274 L HN 0.233 nan 8.230 nan 0.000 0.433 275 V N -0.064 119.793 119.914 -0.095 0.000 2.231 275 V HA -0.340 3.780 4.120 -0.001 0.000 0.248 275 V C 2.519 178.547 176.094 -0.110 0.000 1.054 275 V CA 2.053 64.280 62.300 -0.121 0.000 1.015 275 V CB -0.699 31.046 31.823 -0.130 0.000 0.638 275 V HN 0.430 nan 8.190 nan 0.000 0.444 276 K N 0.260 120.610 120.400 -0.085 0.000 2.044 276 K HA -0.253 4.066 4.320 -0.001 0.000 0.210 276 K C 2.217 178.773 176.600 -0.073 0.000 1.049 276 K CA 1.753 57.996 56.287 -0.074 0.000 0.927 276 K CB -0.504 31.964 32.500 -0.053 0.000 0.713 276 K HN 0.458 nan 8.250 nan 0.000 0.443 277 N N 1.287 119.947 118.700 -0.066 0.000 2.149 277 N HA -0.146 4.593 4.740 -0.001 0.000 0.188 277 N C 1.671 177.134 175.510 -0.078 0.000 1.019 277 N CA 1.202 54.216 53.050 -0.060 0.000 0.857 277 N CB -0.003 38.454 38.487 -0.050 0.000 0.997 277 N HN -0.038 nan 8.380 nan 0.000 0.426 278 V N 1.531 121.383 119.914 -0.104 0.000 2.490 278 V HA -0.184 3.936 4.120 -0.001 0.000 0.250 278 V C 2.442 178.437 176.094 -0.165 0.000 1.061 278 V CA 0.913 63.130 62.300 -0.138 0.000 1.064 278 V CB -0.306 31.415 31.823 -0.171 0.000 0.670 278 V HN 0.279 nan 8.190 nan 0.000 0.461 279 I N -0.315 120.167 120.570 -0.146 0.000 2.162 279 I HA -0.145 4.024 4.170 -0.001 0.000 0.238 279 I C 2.365 178.417 176.117 -0.108 0.000 1.076 279 I CA 1.650 62.861 61.300 -0.148 0.000 1.353 279 I CB -0.915 37.014 38.000 -0.119 0.000 1.063 279 I HN 0.232 nan 8.210 nan 0.000 0.408 280 I N 0.987 121.511 120.570 -0.075 0.000 2.091 280 I HA -0.315 3.854 4.170 -0.001 0.000 0.239 280 I C 2.077 178.173 176.117 -0.035 0.000 1.061 280 I CA 1.706 62.978 61.300 -0.047 0.000 1.317 280 I CB -0.536 37.442 38.000 -0.036 0.000 1.031 280 I HN 0.285 nan 8.210 nan 0.000 0.401 281 E N 0.704 120.881 120.200 -0.038 0.000 2.511 281 E HA -0.012 4.337 4.350 -0.001 0.000 0.196 281 E C -0.262 176.339 176.600 0.002 0.000 1.066 281 E CA 0.236 56.630 56.400 -0.012 0.000 0.871 281 E CB -0.044 29.650 29.700 -0.011 0.000 0.863 281 E HN 0.472 nan 8.360 nan 0.000 0.520 282 N N 0.216 118.880 118.700 -0.059 0.000 2.710 282 N HA 0.006 4.746 4.740 -0.001 0.000 0.244 282 N C -0.070 175.316 175.510 -0.205 0.000 1.321 282 N CA -0.004 52.972 53.050 -0.122 0.000 0.758 282 N CB 1.576 39.867 38.487 -0.327 0.000 1.284 282 N HN -0.129 nan 8.380 nan 0.000 0.530 283 S N 1.110 116.804 115.700 -0.009 0.000 2.370 283 S HA -0.098 4.372 4.470 -0.001 0.000 0.226 283 S C 1.414 176.019 174.600 0.009 0.000 1.033 283 S CA 0.894 59.098 58.200 0.007 0.000 1.011 283 S CB -0.108 63.139 63.200 0.079 0.000 0.852 283 S HN 0.728 nan 8.310 nan 0.000 0.457 284 W N 1.048 122.342 121.300 -0.011 0.000 3.003 284 W HA 0.192 4.852 4.660 -0.001 0.000 0.244 284 W C 0.242 176.754 176.519 -0.011 0.000 1.304 284 W CA -0.057 57.284 57.345 -0.006 0.000 1.420 284 W CB -0.994 28.465 29.460 -0.001 0.000 1.127 284 W HN 0.313 nan 8.180 nan 0.000 0.702 285 L N 0.968 121.914 121.223 -0.461 0.000 3.184 285 L HA 0.220 4.560 4.340 -0.001 0.000 0.283 285 L C 2.143 178.858 176.870 -0.258 0.000 1.218 285 L CA -0.463 54.084 54.840 -0.488 0.000 1.028 285 L CB -0.068 41.527 42.059 -0.773 0.000 1.400 285 L HN -0.295 nan 8.230 nan 0.000 0.591 286 R N 0.587 120.991 120.500 -0.160 0.000 2.170 286 R HA -0.136 4.203 4.340 -0.001 0.000 0.242 286 R C 0.585 176.830 176.300 -0.091 0.000 1.145 286 R CA 1.014 57.051 56.100 -0.105 0.000 0.984 286 R CB -0.577 29.690 30.300 -0.055 0.000 0.869 286 R HN 0.396 nan 8.270 nan 0.000 0.455 287 D N 0.000 120.351 120.400 -0.081 0.000 6.856 287 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 287 D CA 0.000 53.964 54.000 -0.060 0.000 0.868 287 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 287 D HN 0.000 nan 8.370 nan 0.000 0.683