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 2x65_1_A DATA FIRST_RESID 1 DATA SEQUENCE VMKALILAGG SGERFWPLST PETPKQFLKL FGNKSLMRWT FERVLEEMDP DATA SEQUENCE KDVIVVTHKD YVERTKKELP ELPDENIIAE PMKKNTAPAC FIGTKLADDD DATA SEQUENCE EPVLVLPADH RIPDTKKFWK TVKKALDALE KYDGLFTFGI VPTRPETGYG DATA SEQUENCE YIEIGEELEE GVHKVAQFRE KPDLETAKKF VESGRFLWNS GMFLWKAREF DATA SEQUENCE IEEVKVCEPS IYENLKDVDP RNFEELKKAY EKVPSISVDY AVMEKSKKVR DATA SEQUENCE VVKADFEWSD LGNWSSVREI EGYTEESDEV ILVDSDRVFV KTHNKPIAVV DATA SEQUENCE GLSDVIVIDT PNGILICKEE YAQKVREVVK KLFR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.105 176.094 0.018 0.000 1.182 1 V CA 0.000 62.303 62.300 0.006 0.000 1.235 1 V CB 0.000 31.829 31.823 0.009 0.000 1.184 2 M N 4.027 123.641 119.600 0.025 0.000 2.520 2 M HA 0.723 5.281 4.480 0.129 0.000 0.283 2 M C -2.022 174.308 176.300 0.050 0.000 1.237 2 M CA -0.543 54.782 55.300 0.041 0.000 0.885 2 M CB 2.759 35.390 32.600 0.052 0.000 1.727 2 M HN 0.477 nan 8.290 nan 0.000 0.468 3 K N 1.845 122.277 120.400 0.054 0.000 2.208 3 K HA 0.841 5.238 4.320 0.129 0.000 0.247 3 K C -1.276 175.358 176.600 0.058 0.000 0.953 3 K CA -0.619 55.704 56.287 0.060 0.000 0.837 3 K CB 2.155 34.691 32.500 0.060 0.000 1.131 3 K HN 0.764 nan 8.250 nan 0.000 0.431 4 A N 2.422 125.287 122.820 0.075 0.000 2.330 4 A HA 0.562 4.960 4.320 0.129 0.000 0.313 4 A C -1.061 176.560 177.584 0.061 0.000 1.124 4 A CA -0.722 51.357 52.037 0.069 0.000 0.774 4 A CB 0.657 19.731 19.000 0.123 0.000 1.198 4 A HN 0.653 nan 8.150 nan 0.000 0.465 5 L N 4.331 125.570 121.223 0.025 0.000 2.294 5 L HA 0.537 4.954 4.340 0.129 0.000 0.283 5 L C -1.113 175.777 176.870 0.034 0.000 1.015 5 L CA -0.614 54.251 54.840 0.041 0.000 0.831 5 L CB 0.687 42.767 42.059 0.034 0.000 1.217 5 L HN 0.661 nan 8.230 nan 0.000 0.420 6 I N 6.056 126.656 120.570 0.049 0.000 2.304 6 I HA 0.229 4.477 4.170 0.129 0.000 0.291 6 I C -0.329 175.808 176.117 0.035 0.000 1.018 6 I CA -0.380 60.938 61.300 0.030 0.000 1.260 6 I CB 1.150 39.172 38.000 0.037 0.000 1.390 6 I HN 0.441 nan 8.210 nan 0.000 0.475 7 L N 6.538 127.778 121.223 0.029 0.000 2.265 7 L HA 0.481 4.898 4.340 0.129 0.000 0.288 7 L C 0.786 177.675 176.870 0.032 0.000 1.058 7 L CA -0.605 54.273 54.840 0.062 0.000 0.809 7 L CB 1.234 43.351 42.059 0.096 0.000 1.179 7 L HN 0.656 nan 8.230 nan 0.000 0.429 8 A N 2.999 125.856 122.820 0.061 0.000 2.584 8 A HA 0.362 4.760 4.320 0.129 0.000 0.239 8 A C 0.788 178.400 177.584 0.047 0.000 1.043 8 A CA 0.577 52.640 52.037 0.044 0.000 0.756 8 A CB -0.073 19.036 19.000 0.181 0.000 0.963 8 A HN 0.841 nan 8.150 nan 0.000 0.511 9 G N 1.074 109.859 108.800 -0.026 0.000 2.532 9 G HA2 0.552 4.590 3.960 0.129 0.000 0.291 9 G HA3 0.552 4.590 3.960 0.129 0.000 0.291 9 G C 0.604 175.528 174.900 0.040 0.000 1.349 9 G CA -0.114 44.993 45.100 0.011 0.000 1.038 9 G HN 1.142 nan 8.290 nan 0.000 0.518 10 G N -1.143 107.696 108.800 0.065 0.000 2.666 10 G HA2 0.402 4.440 3.960 0.129 0.000 0.207 10 G HA3 0.402 4.440 3.960 0.129 0.000 0.207 10 G C 0.395 175.326 174.900 0.052 0.000 1.481 10 G CA 0.417 45.568 45.100 0.084 0.000 1.071 10 G HN 0.835 nan 8.290 nan 0.000 0.572 11 S N -1.275 114.470 115.700 0.076 0.000 2.580 11 S HA 0.416 4.964 4.470 0.129 0.000 0.274 11 S C 1.335 175.987 174.600 0.087 0.000 1.329 11 S CA 0.187 58.432 58.200 0.075 0.000 1.036 11 S CB 0.887 64.142 63.200 0.092 0.000 0.919 11 S HN 0.914 nan 8.310 nan 0.000 0.515 12 G N 2.259 111.113 108.800 0.090 0.000 3.327 12 G HA2 0.081 4.119 3.960 0.129 0.000 0.240 12 G HA3 0.081 4.119 3.960 0.129 0.000 0.240 12 G C 1.033 176.062 174.900 0.215 0.000 1.222 12 G CA 0.200 45.388 45.100 0.148 0.000 0.871 12 G HN 0.922 nan 8.290 nan 0.000 0.525 13 E N 0.586 120.888 120.200 0.172 0.000 2.160 13 E HA -0.191 4.237 4.350 0.129 0.000 0.195 13 E C 1.953 178.647 176.600 0.157 0.000 0.991 13 E CA 0.522 57.030 56.400 0.179 0.000 0.810 13 E CB -0.236 29.541 29.700 0.128 0.000 0.742 13 E HN 0.375 nan 8.360 nan 0.000 0.466 14 R N -0.542 119.983 120.500 0.042 0.000 2.323 14 R HA 0.072 4.490 4.340 0.129 0.000 0.198 14 R C 0.511 176.493 176.300 -0.531 0.000 0.988 14 R CA 0.408 56.399 56.100 -0.182 0.000 1.041 14 R CB 0.036 30.160 30.300 -0.294 0.000 0.926 14 R HN 0.212 nan 8.270 nan 0.000 0.476 15 F N -1.396 118.489 119.950 -0.108 0.000 2.639 15 F HA 0.135 4.739 4.527 0.128 0.000 0.302 15 F C 0.552 176.530 175.800 0.298 0.000 1.097 15 F CA -1.133 56.688 58.000 -0.297 0.000 1.294 15 F CB 0.030 38.722 39.000 -0.512 0.000 1.027 15 F HN 0.041 nan 8.300 nan 0.000 0.550 16 W N 5.211 126.700 121.300 0.314 0.000 2.231 16 W HA 0.087 4.824 4.660 0.129 0.000 0.341 16 W C -1.718 175.091 176.519 0.483 0.000 1.298 16 W CA -1.164 56.386 57.345 0.342 0.000 1.266 16 W CB 0.810 30.417 29.460 0.245 0.000 1.172 16 W HN -0.150 nan 8.180 nan 0.000 0.568 17 P HA -0.083 nan 4.420 nan 0.000 0.262 17 P C 1.188 178.262 177.300 -0.378 0.000 1.304 17 P CA 0.310 62.676 63.100 -1.224 0.000 0.859 17 P CB 0.329 31.079 31.700 -1.583 0.000 1.310 18 L N 0.263 121.528 121.223 0.070 0.000 2.056 18 L HA 0.071 4.489 4.340 0.129 0.000 0.207 18 L C 1.012 177.935 176.870 0.088 0.000 1.078 18 L CA 1.494 56.413 54.840 0.131 0.000 0.749 18 L CB -1.108 41.158 42.059 0.346 0.000 0.901 18 L HN -0.132 nan 8.230 nan 0.000 0.433 19 S N -0.395 115.405 115.700 0.167 0.000 2.499 19 S HA 0.273 4.820 4.470 0.129 0.000 0.275 19 S C 0.247 174.960 174.600 0.187 0.000 1.257 19 S CA -0.360 57.941 58.200 0.169 0.000 1.050 19 S CB -0.114 63.225 63.200 0.231 0.000 0.937 19 S HN 0.535 nan 8.310 nan 0.000 0.490 20 T N 5.181 119.801 114.554 0.110 0.000 2.900 20 T HA 0.240 4.667 4.350 0.129 0.000 0.307 20 T C -1.675 173.052 174.700 0.045 0.000 1.065 20 T CA -1.298 60.846 62.100 0.072 0.000 1.105 20 T CB 0.217 69.087 68.868 0.004 0.000 0.979 20 T HN 0.405 nan 8.240 nan 0.000 0.544 21 P HA -0.140 nan 4.420 nan 0.000 0.216 21 P C 0.799 178.087 177.300 -0.019 0.000 1.157 21 P CA 1.408 64.401 63.100 -0.178 0.000 0.880 21 P CB 0.075 31.273 31.700 -0.837 0.000 0.791 22 E N -1.829 118.352 120.200 -0.032 0.000 2.501 22 E HA 0.107 4.534 4.350 0.129 0.000 0.201 22 E C -0.097 176.548 176.600 0.076 0.000 1.016 22 E CA -0.085 56.338 56.400 0.038 0.000 0.920 22 E CB -0.114 29.608 29.700 0.036 0.000 1.023 22 E HN 0.138 nan 8.360 nan 0.000 0.474 23 T N 3.783 118.372 114.554 0.058 0.000 2.901 23 T HA 0.138 4.566 4.350 0.129 0.000 0.301 23 T C -2.330 172.380 174.700 0.017 0.000 1.012 23 T CA -1.320 60.814 62.100 0.057 0.000 1.135 23 T CB 0.638 69.544 68.868 0.063 0.000 0.936 23 T HN -0.045 nan 8.240 nan 0.000 0.539 24 P HA 0.187 nan 4.420 nan 0.000 0.271 24 P C 0.663 177.868 177.300 -0.158 0.000 1.216 24 P CA -0.475 62.493 63.100 -0.220 0.000 0.776 24 P CB 0.771 32.094 31.700 -0.629 0.000 0.881 25 K N 2.889 123.215 120.400 -0.124 0.000 2.147 25 K HA -0.213 4.184 4.320 0.129 0.000 0.205 25 K C 1.827 178.306 176.600 -0.202 0.000 1.049 25 K CA 1.420 57.635 56.287 -0.122 0.000 0.936 25 K CB -0.083 32.378 32.500 -0.064 0.000 0.722 25 K HN 0.490 nan 8.250 nan 0.000 0.446 26 Q N -0.550 119.065 119.800 -0.308 0.000 2.291 26 Q HA -0.170 4.247 4.340 0.129 0.000 0.206 26 Q C 0.979 176.745 176.000 -0.391 0.000 0.976 26 Q CA 1.204 56.783 55.803 -0.372 0.000 0.875 26 Q CB -0.192 28.248 28.738 -0.497 0.000 0.927 26 Q HN 0.296 nan 8.270 nan 0.000 0.450 27 F N 1.227 121.094 119.950 -0.137 0.000 2.789 27 F HA 0.267 4.873 4.527 0.130 0.000 0.300 27 F C 0.783 176.519 175.800 -0.107 0.000 1.132 27 F CA -0.272 57.656 58.000 -0.120 0.000 1.404 27 F CB 0.033 38.954 39.000 -0.133 0.000 1.114 27 F HN -0.052 nan 8.300 nan 0.000 0.584 28 L N 1.173 122.395 121.223 -0.003 0.000 2.453 28 L HA 0.045 4.462 4.340 0.129 0.000 0.272 28 L C 0.553 177.395 176.870 -0.046 0.000 1.182 28 L CA 0.195 54.993 54.840 -0.069 0.000 0.858 28 L CB 0.374 42.289 42.059 -0.241 0.000 1.120 28 L HN -0.026 nan 8.230 nan 0.000 0.474 29 K N 4.776 125.158 120.400 -0.031 0.000 2.319 29 K HA 0.230 4.627 4.320 0.129 0.000 0.237 29 K C 0.734 177.299 176.600 -0.058 0.000 1.113 29 K CA -0.167 56.123 56.287 0.005 0.000 1.072 29 K CB 0.539 33.050 32.500 0.019 0.000 1.734 29 K HN 0.580 nan 8.250 nan 0.000 0.429 30 L N 0.787 121.912 121.223 -0.164 0.000 2.179 30 L HA 0.079 4.496 4.340 0.129 0.000 0.208 30 L C 0.015 176.412 176.870 -0.790 0.000 1.096 30 L CA 0.961 55.492 54.840 -0.516 0.000 0.779 30 L CB 0.081 41.689 42.059 -0.752 0.000 0.922 30 L HN 0.316 nan 8.230 nan 0.000 0.443 31 F N -1.415 118.614 119.950 0.132 0.000 2.565 31 F HA 0.530 5.134 4.527 0.129 0.000 0.313 31 F C 1.057 177.050 175.800 0.321 0.000 1.091 31 F CA -0.857 57.228 58.000 0.141 0.000 0.915 31 F CB 1.469 40.458 39.000 -0.019 0.000 1.208 31 F HN -0.074 nan 8.300 nan 0.000 0.453 32 G N 2.377 111.426 108.800 0.415 0.000 2.233 32 G HA2 -0.419 3.618 3.960 0.129 0.000 0.270 32 G HA3 -0.419 3.618 3.960 0.129 0.000 0.270 32 G C 0.625 175.724 174.900 0.332 0.000 1.011 32 G CA 0.659 46.023 45.100 0.440 0.000 0.762 32 G HN 1.007 nan 8.290 nan 0.000 0.511 33 N N -1.590 117.239 118.700 0.214 0.000 2.725 33 N HA -0.171 4.646 4.740 0.129 0.000 0.249 33 N C 0.041 175.568 175.510 0.028 0.000 1.103 33 N CA 2.089 55.199 53.050 0.100 0.000 0.707 33 N CB -0.636 37.889 38.487 0.064 0.000 1.043 33 N HN 0.919 nan 8.380 nan 0.000 0.553 34 K N -0.501 119.929 120.400 0.050 0.000 2.469 34 K HA 0.406 4.804 4.320 0.129 0.000 0.254 34 K C -0.039 176.521 176.600 -0.066 0.000 0.939 34 K CA -0.620 55.543 56.287 -0.207 0.000 0.812 34 K CB 1.613 33.620 32.500 -0.823 0.000 1.301 34 K HN 0.216 nan 8.250 nan 0.000 0.433 35 S N 1.712 117.366 115.700 -0.077 0.000 2.568 35 S HA 0.059 4.606 4.470 0.129 0.000 0.282 35 S C 1.575 176.232 174.600 0.096 0.000 1.338 35 S CA -0.470 57.745 58.200 0.025 0.000 1.045 35 S CB 0.253 63.485 63.200 0.053 0.000 0.873 35 S HN 0.620 nan 8.310 nan 0.000 0.516 36 L N 1.641 122.941 121.223 0.127 0.000 2.034 36 L HA -0.245 4.172 4.340 0.129 0.000 0.217 36 L C 2.772 179.692 176.870 0.084 0.000 1.077 36 L CA 2.428 57.354 54.840 0.143 0.000 0.769 36 L CB -0.650 41.415 42.059 0.010 0.000 0.890 36 L HN 0.822 nan 8.230 nan 0.000 0.435 37 M N -0.471 119.116 119.600 -0.022 0.000 2.117 37 M HA -0.240 4.317 4.480 0.129 0.000 0.262 37 M C 2.453 178.766 176.300 0.022 0.000 1.065 37 M CA 1.636 56.907 55.300 -0.049 0.000 1.114 37 M CB -0.057 32.450 32.600 -0.156 0.000 1.361 37 M HN 0.048 nan 8.290 nan 0.000 0.408 38 R N -0.091 120.403 120.500 -0.010 0.000 2.080 38 R HA -0.181 4.236 4.340 0.129 0.000 0.236 38 R C 1.602 177.903 176.300 0.000 0.000 1.137 38 R CA 2.491 58.568 56.100 -0.038 0.000 0.943 38 R CB -1.245 28.936 30.300 -0.199 0.000 0.846 38 R HN 0.618 nan 8.270 nan 0.000 0.431 39 W N 0.069 121.389 121.300 0.033 0.000 2.342 39 W HA -0.169 4.568 4.660 0.129 0.000 0.297 39 W C 2.269 178.760 176.519 -0.047 0.000 1.213 39 W CA 1.591 58.931 57.345 -0.009 0.000 1.251 39 W CB -0.541 28.899 29.460 -0.032 0.000 1.136 39 W HN 0.128 nan 8.180 nan 0.000 0.526 40 T N 0.385 115.043 114.554 0.174 0.000 2.708 40 T HA -0.269 4.158 4.350 0.129 0.000 0.266 40 T C 1.420 176.170 174.700 0.083 0.000 1.037 40 T CA 1.496 63.617 62.100 0.035 0.000 1.146 40 T CB -0.767 68.099 68.868 -0.005 0.000 0.865 40 T HN 0.039 nan 8.240 nan 0.000 0.435 41 F N 2.126 122.064 119.950 -0.020 0.000 2.095 41 F HA -0.096 4.508 4.527 0.128 0.000 0.298 41 F C 2.281 178.094 175.800 0.022 0.000 1.104 41 F CA 1.336 59.333 58.000 -0.005 0.000 1.232 41 F CB -0.440 38.550 39.000 -0.015 0.000 0.987 41 F HN 0.215 nan 8.300 nan 0.000 0.475 42 E N -0.328 119.885 120.200 0.022 0.000 2.153 42 E HA -0.257 4.170 4.350 0.129 0.000 0.194 42 E C 2.299 178.892 176.600 -0.012 0.000 0.988 42 E CA 1.085 57.453 56.400 -0.055 0.000 0.811 42 E CB -0.250 29.480 29.700 0.050 0.000 0.746 42 E HN 0.432 nan 8.360 nan 0.000 0.466 43 R N 0.946 121.455 120.500 0.014 0.000 2.066 43 R HA -0.113 4.304 4.340 0.129 0.000 0.232 43 R C 2.200 178.604 176.300 0.174 0.000 1.131 43 R CA 1.165 57.263 56.100 -0.003 0.000 0.955 43 R CB -0.313 29.825 30.300 -0.270 0.000 0.851 43 R HN -0.034 nan 8.270 nan 0.000 0.432 44 V N 1.652 121.626 119.914 0.099 0.000 2.332 44 V HA -0.240 3.958 4.120 0.129 0.000 0.248 44 V C 2.345 178.537 176.094 0.163 0.000 1.055 44 V CA 1.774 64.243 62.300 0.281 0.000 1.038 44 V CB -0.385 31.523 31.823 0.141 0.000 0.651 44 V HN 0.375 nan 8.190 nan 0.000 0.450 45 L N -0.156 120.995 121.223 -0.120 0.000 2.362 45 L HA -0.157 4.261 4.340 0.129 0.000 0.219 45 L C 2.470 179.264 176.870 -0.126 0.000 1.134 45 L CA 1.088 55.800 54.840 -0.214 0.000 0.807 45 L CB -0.513 41.311 42.059 -0.393 0.000 0.927 45 L HN 0.398 nan 8.230 nan 0.000 0.447 46 E N 0.641 120.820 120.200 -0.036 0.000 2.130 46 E HA -0.235 4.192 4.350 0.129 0.000 0.196 46 E C 1.735 178.175 176.600 -0.267 0.000 0.998 46 E CA 1.430 57.786 56.400 -0.073 0.000 0.806 46 E CB 0.241 29.991 29.700 0.083 0.000 0.738 46 E HN 0.365 nan 8.360 nan 0.000 0.459 47 E N -1.338 118.587 120.200 -0.457 0.000 2.541 47 E HA 0.195 4.622 4.350 0.129 0.000 0.219 47 E C 0.043 176.396 176.600 -0.412 0.000 0.922 47 E CA 0.078 56.079 56.400 -0.664 0.000 1.095 47 E CB 0.618 29.408 29.700 -1.517 0.000 1.112 47 E HN 0.291 nan 8.360 nan 0.000 0.516 48 M N 1.032 120.491 119.600 -0.235 0.000 2.528 48 M HA 0.265 4.822 4.480 0.129 0.000 0.321 48 M C -0.273 175.971 176.300 -0.093 0.000 1.153 48 M CA -0.795 54.434 55.300 -0.119 0.000 0.951 48 M CB 2.108 34.710 32.600 0.004 0.000 1.705 48 M HN -0.254 nan 8.290 nan 0.000 0.451 49 D N 3.948 124.311 120.400 -0.060 0.000 2.351 49 D HA 0.132 4.849 4.640 0.129 0.000 0.251 49 D C -1.618 174.683 176.300 0.001 0.000 1.137 49 D CA -1.464 52.514 54.000 -0.036 0.000 0.879 49 D CB 1.514 42.300 40.800 -0.024 0.000 1.181 49 D HN 0.285 nan 8.370 nan 0.000 0.448 50 P HA -0.204 nan 4.420 nan 0.000 0.218 50 P C 1.102 178.469 177.300 0.112 0.000 1.146 50 P CA 1.380 64.541 63.100 0.102 0.000 0.813 50 P CB 0.026 31.816 31.700 0.149 0.000 0.778 51 K N -0.255 120.185 120.400 0.067 0.000 2.280 51 K HA -0.119 4.279 4.320 0.129 0.000 0.202 51 K C 0.969 177.605 176.600 0.059 0.000 1.047 51 K CA 1.436 57.758 56.287 0.057 0.000 0.942 51 K CB -0.555 31.967 32.500 0.036 0.000 0.739 51 K HN -0.013 nan 8.250 nan 0.000 0.457 52 D N 1.084 121.520 120.400 0.059 0.000 2.340 52 D HA 0.075 4.792 4.640 0.129 0.000 0.217 52 D C -0.509 175.842 176.300 0.085 0.000 1.081 52 D CA 0.135 54.172 54.000 0.060 0.000 0.842 52 D CB 0.690 41.516 40.800 0.043 0.000 0.934 52 D HN -0.002 nan 8.370 nan 0.000 0.511 53 V N 2.282 122.264 119.914 0.113 0.000 2.417 53 V HA 0.308 4.506 4.120 0.129 0.000 0.291 53 V C 0.013 176.182 176.094 0.125 0.000 1.024 53 V CA -0.707 61.682 62.300 0.148 0.000 0.861 53 V CB 2.474 34.449 31.823 0.253 0.000 0.985 53 V HN -0.076 nan 8.190 nan 0.000 0.436 54 I N 4.967 125.598 120.570 0.102 0.000 2.433 54 I HA 0.478 4.726 4.170 0.129 0.000 0.292 54 I C -0.278 175.881 176.117 0.069 0.000 1.001 54 I CA -0.670 60.677 61.300 0.078 0.000 1.119 54 I CB 2.005 40.050 38.000 0.075 0.000 1.289 54 I HN 0.252 nan 8.210 nan 0.000 0.438 55 V N 6.795 126.737 119.914 0.046 0.000 2.384 55 V HA 0.378 4.575 4.120 0.129 0.000 0.287 55 V C 0.045 176.173 176.094 0.057 0.000 1.020 55 V CA -0.696 61.627 62.300 0.037 0.000 0.850 55 V CB 2.155 33.975 31.823 -0.004 0.000 0.987 55 V HN 0.425 nan 8.190 nan 0.000 0.436 56 V N 4.704 124.667 119.914 0.081 0.000 2.370 56 V HA 0.712 4.909 4.120 0.129 0.000 0.279 56 V C 0.169 176.339 176.094 0.125 0.000 1.029 56 V CA 0.045 62.408 62.300 0.105 0.000 0.870 56 V CB 1.536 33.443 31.823 0.138 0.000 0.984 56 V HN 0.985 nan 8.190 nan 0.000 0.451 57 T N 2.652 117.280 114.554 0.125 0.000 2.802 57 T HA 0.310 4.738 4.350 0.129 0.000 0.311 57 T C -0.997 173.783 174.700 0.132 0.000 1.405 57 T CA -0.545 61.660 62.100 0.176 0.000 1.016 57 T CB 1.458 70.449 68.868 0.205 0.000 1.352 57 T HN 0.827 nan 8.240 nan 0.000 0.498 58 H N 2.478 121.560 119.070 0.020 0.000 2.790 58 H HA 0.212 4.845 4.556 0.129 0.000 0.358 58 H C 1.380 176.570 175.328 -0.231 0.000 1.103 58 H CA 0.803 56.750 56.048 -0.169 0.000 1.426 58 H CB 1.308 30.809 29.762 -0.434 0.000 1.424 58 H HN 0.783 nan 8.280 nan 0.000 0.599 59 K N 2.929 122.883 120.400 -0.743 0.000 2.152 59 K HA -0.166 4.231 4.320 0.129 0.000 0.206 59 K C 0.986 177.411 176.600 -0.292 0.000 1.048 59 K CA 1.862 57.860 56.287 -0.482 0.000 0.933 59 K CB 0.139 32.306 32.500 -0.554 0.000 0.721 59 K HN 0.471 nan 8.250 nan 0.000 0.447 60 D N 0.488 120.754 120.400 -0.225 0.000 2.178 60 D HA -0.141 4.576 4.640 0.129 0.000 0.201 60 D C 1.248 177.625 176.300 0.128 0.000 0.980 60 D CA 1.136 55.122 54.000 -0.024 0.000 0.842 60 D CB -0.117 40.716 40.800 0.055 0.000 0.948 60 D HN 0.392 nan 8.370 nan 0.000 0.472 61 Y N -0.002 120.406 120.300 0.180 0.000 2.466 61 Y HA 0.123 4.749 4.550 0.128 0.000 0.272 61 Y C 2.186 178.175 175.900 0.148 0.000 1.169 61 Y CA -0.643 57.592 58.100 0.226 0.000 1.285 61 Y CB -0.721 37.939 38.460 0.335 0.000 1.078 61 Y HN -0.188 nan 8.280 nan 0.000 0.523 62 V N 0.127 120.131 119.914 0.150 0.000 2.295 62 V HA -0.231 3.967 4.120 0.129 0.000 0.246 62 V C 2.226 178.345 176.094 0.041 0.000 1.049 62 V CA 1.965 64.301 62.300 0.059 0.000 1.024 62 V CB -0.172 31.625 31.823 -0.044 0.000 0.648 62 V HN 0.287 nan 8.190 nan 0.000 0.447 63 E N -0.155 120.054 120.200 0.015 0.000 2.106 63 E HA -0.203 4.224 4.350 0.129 0.000 0.192 63 E C 2.316 178.898 176.600 -0.030 0.000 0.984 63 E CA 1.023 57.412 56.400 -0.019 0.000 0.806 63 E CB -0.229 29.450 29.700 -0.036 0.000 0.750 63 E HN 0.488 nan 8.360 nan 0.000 0.458 64 R N 0.248 120.728 120.500 -0.034 0.000 2.119 64 R HA -0.024 4.394 4.340 0.129 0.000 0.222 64 R C 2.202 178.503 176.300 0.003 0.000 1.088 64 R CA 1.245 57.254 56.100 -0.152 0.000 0.984 64 R CB 0.037 30.026 30.300 -0.518 0.000 0.884 64 R HN 0.032 nan 8.270 nan 0.000 0.447 65 T N 0.808 115.459 114.554 0.163 0.000 2.708 65 T HA -0.113 4.314 4.350 0.129 0.000 0.266 65 T C 1.466 176.165 174.700 -0.002 0.000 1.037 65 T CA 1.351 63.537 62.100 0.143 0.000 1.146 65 T CB -0.039 68.904 68.868 0.125 0.000 0.865 65 T HN 0.286 nan 8.240 nan 0.000 0.435 66 K N 0.872 121.263 120.400 -0.016 0.000 2.074 66 K HA -0.121 4.276 4.320 0.129 0.000 0.209 66 K C 2.444 179.012 176.600 -0.053 0.000 1.048 66 K CA 1.170 57.429 56.287 -0.047 0.000 0.926 66 K CB -0.092 32.385 32.500 -0.038 0.000 0.713 66 K HN 0.223 nan 8.250 nan 0.000 0.444 67 K N 0.744 121.116 120.400 -0.048 0.000 2.031 67 K HA -0.110 4.287 4.320 0.129 0.000 0.205 67 K C 2.001 178.570 176.600 -0.051 0.000 1.049 67 K CA 0.995 57.249 56.287 -0.055 0.000 0.939 67 K CB 0.167 32.622 32.500 -0.075 0.000 0.717 67 K HN 0.064 nan 8.250 nan 0.000 0.438 68 E N 0.499 120.679 120.200 -0.034 0.000 2.118 68 E HA -0.148 4.279 4.350 0.129 0.000 0.195 68 E C 0.637 177.190 176.600 -0.078 0.000 0.992 68 E CA 1.015 57.399 56.400 -0.027 0.000 0.804 68 E CB 0.071 29.804 29.700 0.056 0.000 0.741 68 E HN 0.297 nan 8.360 nan 0.000 0.458 69 L N 1.861 122.996 121.223 -0.147 0.000 2.581 69 L HA 0.200 4.617 4.340 0.129 0.000 0.241 69 L C -1.778 175.002 176.870 -0.150 0.000 1.265 69 L CA -1.214 53.450 54.840 -0.292 0.000 0.954 69 L CB 1.199 42.819 42.059 -0.732 0.000 1.269 69 L HN -0.122 nan 8.230 nan 0.000 0.475 70 P HA -0.115 nan 4.420 nan 0.000 0.223 70 P C 0.806 178.130 177.300 0.040 0.000 1.151 70 P CA 1.069 64.167 63.100 -0.004 0.000 0.787 70 P CB 0.513 32.216 31.700 0.006 0.000 0.788 71 E N -0.489 119.787 120.200 0.127 0.000 2.274 71 E HA -0.035 4.393 4.350 0.129 0.000 0.194 71 E C 0.759 177.473 176.600 0.189 0.000 0.996 71 E CA 0.115 56.627 56.400 0.185 0.000 0.840 71 E CB -0.638 29.231 29.700 0.282 0.000 0.772 71 E HN 0.160 nan 8.360 nan 0.000 0.491 72 L N 2.058 123.355 121.223 0.124 0.000 2.360 72 L HA 0.217 4.634 4.340 0.129 0.000 0.276 72 L C -2.395 174.495 176.870 0.033 0.000 1.121 72 L CA -2.227 52.658 54.840 0.075 0.000 0.845 72 L CB 0.326 42.307 42.059 -0.130 0.000 1.143 72 L HN -0.160 nan 8.230 nan 0.000 0.452 73 P HA 0.111 nan 4.420 nan 0.000 0.268 73 P C -0.211 177.094 177.300 0.009 0.000 1.205 73 P CA -0.151 62.965 63.100 0.026 0.000 0.771 73 P CB 0.581 32.301 31.700 0.034 0.000 0.858 74 D N 1.947 122.346 120.400 -0.001 0.000 2.123 74 D HA -0.195 4.522 4.640 0.129 0.000 0.196 74 D C 1.685 177.981 176.300 -0.007 0.000 0.992 74 D CA 1.311 55.304 54.000 -0.012 0.000 0.833 74 D CB -0.253 40.537 40.800 -0.016 0.000 0.954 74 D HN 0.583 nan 8.370 nan 0.000 0.455 75 E N 0.638 120.840 120.200 0.002 0.000 2.267 75 E HA -0.180 4.247 4.350 0.129 0.000 0.197 75 E C 0.831 177.440 176.600 0.016 0.000 0.998 75 E CA 0.820 57.225 56.400 0.008 0.000 0.830 75 E CB -0.451 29.257 29.700 0.013 0.000 0.751 75 E HN 0.205 nan 8.360 nan 0.000 0.491 76 N N 0.565 119.277 118.700 0.020 0.000 2.398 76 N HA 0.176 4.994 4.740 0.129 0.000 0.188 76 N C -0.081 175.442 175.510 0.023 0.000 1.122 76 N CA 0.242 53.310 53.050 0.030 0.000 0.866 76 N CB 0.241 38.754 38.487 0.045 0.000 0.970 76 N HN 0.256 nan 8.380 nan 0.000 0.462 77 I N 1.816 122.390 120.570 0.008 0.000 2.297 77 I HA 0.190 4.438 4.170 0.129 0.000 0.291 77 I C -0.378 175.745 176.117 0.009 0.000 1.033 77 I CA -0.532 60.770 61.300 0.005 0.000 1.253 77 I CB 0.991 38.985 38.000 -0.011 0.000 1.396 77 I HN -0.205 nan 8.210 nan 0.000 0.476 78 I N 6.091 126.677 120.570 0.026 0.000 2.297 78 I HA 0.307 4.555 4.170 0.129 0.000 0.291 78 I C 0.734 176.861 176.117 0.017 0.000 1.033 78 I CA -0.352 60.965 61.300 0.028 0.000 1.253 78 I CB 0.987 39.017 38.000 0.051 0.000 1.396 78 I HN 0.522 nan 8.210 nan 0.000 0.476 79 A N 6.825 129.637 122.820 -0.013 0.000 2.347 79 A HA 0.320 4.717 4.320 0.129 0.000 0.287 79 A C 0.373 177.961 177.584 0.006 0.000 1.199 79 A CA -0.428 51.573 52.037 -0.059 0.000 0.851 79 A CB -0.005 18.877 19.000 -0.196 0.000 1.118 79 A HN 0.729 nan 8.150 nan 0.000 0.525 80 E N 3.432 123.614 120.200 -0.029 0.000 2.283 80 E HA 0.197 4.625 4.350 0.129 0.000 0.278 80 E C -1.639 174.960 176.600 -0.002 0.000 1.027 80 E CA -1.779 54.585 56.400 -0.061 0.000 0.843 80 E CB 1.092 30.837 29.700 0.075 0.000 1.062 80 E HN 0.435 nan 8.360 nan 0.000 0.401 81 P HA -0.128 nan 4.420 nan 0.000 0.219 81 P C 0.033 177.415 177.300 0.138 0.000 1.150 81 P CA 1.438 64.543 63.100 0.009 0.000 0.814 81 P CB 0.195 31.716 31.700 -0.298 0.000 0.787 82 M N -5.324 114.448 119.600 0.287 0.000 3.012 82 M HA 0.390 4.947 4.480 0.129 0.000 0.272 82 M C -1.592 174.963 176.300 0.425 0.000 1.187 82 M CA -1.122 54.420 55.300 0.404 0.000 0.813 82 M CB 1.756 34.516 32.600 0.267 0.000 1.626 82 M HN -0.502 nan 8.290 nan 0.000 0.507 83 K N 1.487 122.050 120.400 0.272 0.000 2.315 83 K HA 0.254 4.651 4.320 0.129 0.000 0.291 83 K C -0.410 176.279 176.600 0.148 0.000 1.074 83 K CA -0.137 56.269 56.287 0.199 0.000 0.936 83 K CB 0.881 33.435 32.500 0.090 0.000 1.049 83 K HN 0.484 nan 8.250 nan 0.000 0.471 84 K N 1.890 122.377 120.400 0.145 0.000 2.438 84 K HA 0.087 4.484 4.320 0.129 0.000 0.205 84 K C -0.257 176.372 176.600 0.049 0.000 1.033 84 K CA -0.159 56.132 56.287 0.007 0.000 1.089 84 K CB -0.029 32.309 32.500 -0.269 0.000 0.857 84 K HN 0.645 nan 8.250 nan 0.000 0.522 85 N N -0.982 117.790 118.700 0.120 0.000 6.841 85 N HA -0.226 4.592 4.740 0.129 0.000 0.420 85 N C 0.725 176.336 175.510 0.168 0.000 0.944 85 N CA 1.600 54.737 53.050 0.146 0.000 1.444 85 N CB -0.871 37.698 38.487 0.137 0.000 0.807 85 N HN 0.201 nan 8.380 nan 0.000 0.332 86 T N -2.492 112.178 114.554 0.193 0.000 2.985 86 T HA 0.267 4.694 4.350 0.129 0.000 0.266 86 T C 1.811 176.654 174.700 0.237 0.000 1.076 86 T CA 1.815 64.048 62.100 0.222 0.000 1.135 86 T CB -0.390 68.625 68.868 0.246 0.000 0.890 86 T HN 0.723 nan 8.240 nan 0.000 0.480 87 A N 2.962 125.906 122.820 0.206 0.000 1.877 87 A HA 0.120 4.518 4.320 0.129 0.000 0.216 87 A C 0.312 178.055 177.584 0.264 0.000 1.186 87 A CA 1.159 53.334 52.037 0.230 0.000 0.620 87 A CB -1.475 17.613 19.000 0.146 0.000 0.822 87 A HN 0.478 nan 8.150 nan 0.000 0.443 88 P HA -0.004 nan 4.420 nan 0.000 0.218 88 P C 1.776 179.301 177.300 0.375 0.000 1.152 88 P CA 1.667 64.877 63.100 0.182 0.000 0.826 88 P CB -0.096 31.524 31.700 -0.133 0.000 0.790 89 A N -0.671 122.357 122.820 0.347 0.000 1.865 89 A HA -0.267 4.130 4.320 0.129 0.000 0.217 89 A C 2.402 180.183 177.584 0.328 0.000 1.191 89 A CA 2.008 54.247 52.037 0.337 0.000 0.623 89 A CB -1.828 17.337 19.000 0.276 0.000 0.826 89 A HN 0.200 nan 8.150 nan 0.000 0.444 90 C N -2.232 117.276 119.300 0.346 0.000 2.413 90 C HA -0.109 4.428 4.460 0.129 0.000 0.276 90 C C 2.428 177.685 174.990 0.446 0.000 1.248 90 C CA 1.061 60.293 59.018 0.357 0.000 1.742 90 C CB -1.670 26.288 27.740 0.364 0.000 2.017 90 C HN 0.660 nan 8.230 nan 0.000 0.481 91 F N 2.267 122.465 119.950 0.413 0.000 2.075 91 F HA -0.109 4.494 4.527 0.126 0.000 0.297 91 F C 2.207 178.170 175.800 0.273 0.000 1.113 91 F CA 2.163 60.397 58.000 0.390 0.000 1.218 91 F CB -0.398 38.743 39.000 0.235 0.000 0.984 91 F HN 0.293 nan 8.300 nan 0.000 0.472 92 I N -1.941 118.907 120.570 0.464 0.000 2.353 92 I HA 0.049 4.296 4.170 0.129 0.000 0.248 92 I C 2.369 178.595 176.117 0.183 0.000 1.119 92 I CA 1.552 63.041 61.300 0.315 0.000 1.417 92 I CB -1.633 36.547 38.000 0.300 0.000 1.078 92 I HN 0.146 nan 8.210 nan 0.000 0.421 93 G N 1.130 110.045 108.800 0.192 0.000 2.402 93 G HA2 -0.169 3.868 3.960 0.129 0.000 0.216 93 G HA3 -0.169 3.868 3.960 0.129 0.000 0.216 93 G C 1.559 176.535 174.900 0.126 0.000 1.162 93 G CA 1.306 46.493 45.100 0.145 0.000 0.777 93 G HN 0.391 nan 8.290 nan 0.000 0.539 94 T N 0.331 114.975 114.554 0.150 0.000 2.788 94 T HA -0.061 4.366 4.350 0.129 0.000 0.268 94 T C 2.189 176.925 174.700 0.060 0.000 1.044 94 T CA 1.347 63.541 62.100 0.157 0.000 1.139 94 T CB -0.127 68.903 68.868 0.270 0.000 0.867 94 T HN 0.355 nan 8.240 nan 0.000 0.454 95 K N 0.932 121.312 120.400 -0.033 0.000 2.281 95 K HA -0.024 4.374 4.320 0.129 0.000 0.203 95 K C 1.852 178.460 176.600 0.013 0.000 1.046 95 K CA 0.892 57.142 56.287 -0.063 0.000 0.938 95 K CB -0.243 32.211 32.500 -0.077 0.000 0.737 95 K HN 0.363 nan 8.250 nan 0.000 0.458 96 L N 0.621 121.870 121.223 0.043 0.000 2.395 96 L HA 0.045 4.462 4.340 0.129 0.000 0.218 96 L C 1.199 178.099 176.870 0.050 0.000 1.130 96 L CA -0.086 54.783 54.840 0.049 0.000 0.826 96 L CB -0.215 41.878 42.059 0.058 0.000 0.941 96 L HN 0.115 nan 8.230 nan 0.000 0.451 97 A N -0.059 122.796 122.820 0.059 0.000 2.272 97 A HA 0.188 4.586 4.320 0.129 0.000 0.275 97 A C -0.383 177.232 177.584 0.053 0.000 1.096 97 A CA -0.474 51.601 52.037 0.062 0.000 0.822 97 A CB 0.320 19.370 19.000 0.084 0.000 1.088 97 A HN 0.195 nan 8.150 nan 0.000 0.495 98 D N -0.608 119.822 120.400 0.050 0.000 2.362 98 D HA 0.104 4.821 4.640 0.129 0.000 0.242 98 D C 0.540 176.873 176.300 0.054 0.000 1.132 98 D CA -0.074 53.953 54.000 0.045 0.000 0.907 98 D CB 0.599 41.422 40.800 0.038 0.000 1.195 98 D HN 0.406 nan 8.370 nan 0.000 0.429 99 D N 1.564 121.993 120.400 0.048 0.000 2.149 99 D HA -0.200 4.517 4.640 0.129 0.000 0.194 99 D C 0.748 177.087 176.300 0.066 0.000 1.001 99 D CA 1.264 55.296 54.000 0.053 0.000 0.849 99 D CB 0.046 40.871 40.800 0.043 0.000 0.939 99 D HN 0.523 nan 8.370 nan 0.000 0.449 100 D N -0.057 120.377 120.400 0.057 0.000 2.349 100 D HA 0.009 4.726 4.640 0.129 0.000 0.214 100 D C 0.017 176.355 176.300 0.063 0.000 1.063 100 D CA -0.042 53.992 54.000 0.057 0.000 0.847 100 D CB 0.252 41.076 40.800 0.040 0.000 0.933 100 D HN 0.157 nan 8.370 nan 0.000 0.513 101 E N 0.972 121.215 120.200 0.071 0.000 2.259 101 E HA 0.222 4.649 4.350 0.129 0.000 0.281 101 E C -2.336 174.321 176.600 0.094 0.000 1.027 101 E CA -2.258 54.183 56.400 0.069 0.000 0.838 101 E CB 1.099 30.837 29.700 0.063 0.000 1.066 101 E HN -0.031 nan 8.360 nan 0.000 0.401 102 P HA 0.044 nan 4.420 nan 0.000 0.271 102 P C -1.133 176.197 177.300 0.049 0.000 1.218 102 P CA -0.245 62.899 63.100 0.073 0.000 0.780 102 P CB 0.878 32.598 31.700 0.033 0.000 0.901 103 V N 3.931 123.842 119.914 -0.004 0.000 2.482 103 V HA 0.200 4.397 4.120 0.129 0.000 0.295 103 V C -0.200 175.734 176.094 -0.267 0.000 1.026 103 V CA -0.719 61.529 62.300 -0.086 0.000 0.856 103 V CB 1.600 33.419 31.823 -0.007 0.000 1.001 103 V HN 0.364 nan 8.190 nan 0.000 0.424 104 L N 7.170 128.305 121.223 -0.148 0.000 2.278 104 L HA 0.545 4.963 4.340 0.129 0.000 0.287 104 L C -0.278 176.483 176.870 -0.181 0.000 1.072 104 L CA 0.392 55.132 54.840 -0.166 0.000 0.819 104 L CB 1.298 43.306 42.059 -0.085 0.000 1.176 104 L HN 0.445 nan 8.230 nan 0.000 0.435 105 V N 7.226 126.986 119.914 -0.257 0.000 2.350 105 V HA 0.433 4.630 4.120 0.129 0.000 0.276 105 V C -0.001 176.038 176.094 -0.092 0.000 1.028 105 V CA -0.463 61.737 62.300 -0.165 0.000 0.860 105 V CB 1.155 32.836 31.823 -0.237 0.000 0.990 105 V HN 0.581 nan 8.190 nan 0.000 0.453 106 L N 7.598 128.781 121.223 -0.067 0.000 2.385 106 L HA 0.569 4.987 4.340 0.129 0.000 0.273 106 L C -2.496 174.310 176.870 -0.107 0.000 0.990 106 L CA -1.971 52.807 54.840 -0.102 0.000 0.821 106 L CB 2.799 44.801 42.059 -0.095 0.000 1.279 106 L HN 0.383 nan 8.230 nan 0.000 0.412 107 P HA 0.088 nan 4.420 nan 0.000 0.271 107 P C 0.094 177.251 177.300 -0.238 0.000 1.218 107 P CA -0.318 62.621 63.100 -0.268 0.000 0.780 107 P CB 1.388 32.706 31.700 -0.637 0.000 0.901 108 A N 2.339 125.064 122.820 -0.159 0.000 2.119 108 A HA -0.063 4.335 4.320 0.129 0.000 0.216 108 A C 0.756 178.272 177.584 -0.113 0.000 1.152 108 A CA 1.143 53.104 52.037 -0.125 0.000 0.708 108 A CB -0.737 18.180 19.000 -0.138 0.000 0.805 108 A HN 0.602 nan 8.150 nan 0.000 0.460 109 D N -1.676 118.661 120.400 -0.105 0.000 2.804 109 D HA 0.169 4.886 4.640 0.129 0.000 0.308 109 D C -0.010 176.379 176.300 0.149 0.000 1.371 109 D CA -0.347 53.642 54.000 -0.018 0.000 0.823 109 D CB -1.004 39.768 40.800 -0.047 0.000 1.126 109 D HN 0.570 nan 8.370 nan 0.000 0.467 110 H N 0.036 119.063 119.070 -0.072 0.000 2.570 110 H HA 0.576 5.208 4.556 0.127 0.000 0.342 110 H C -0.314 174.913 175.328 -0.168 0.000 1.245 110 H CA -1.202 54.769 56.048 -0.129 0.000 1.318 110 H CB 2.111 31.863 29.762 -0.017 0.000 1.694 110 H HN -0.140 nan 8.280 nan 0.000 0.592 111 R N 1.570 121.975 120.500 -0.157 0.000 2.451 111 R HA 0.387 4.804 4.340 0.129 0.000 0.307 111 R C -1.806 174.365 176.300 -0.216 0.000 0.965 111 R CA -0.479 55.485 56.100 -0.226 0.000 0.865 111 R CB 0.570 30.677 30.300 -0.321 0.000 1.174 111 R HN 0.540 nan 8.270 nan 0.000 0.455 112 I N 7.549 127.993 120.570 -0.211 0.000 2.521 112 I HA 0.298 4.546 4.170 0.129 0.000 0.277 112 I C -1.629 174.341 176.117 -0.246 0.000 1.054 112 I CA -2.002 59.197 61.300 -0.169 0.000 1.117 112 I CB 2.281 40.097 38.000 -0.307 0.000 1.217 112 I HN 0.530 nan 8.210 nan 0.000 0.469 113 P HA -0.064 nan 4.420 nan 0.000 0.220 113 P C 0.282 177.488 177.300 -0.157 0.000 1.152 113 P CA 0.935 63.886 63.100 -0.248 0.000 0.812 113 P CB 0.238 31.790 31.700 -0.247 0.000 0.792 114 D N 0.427 120.780 120.400 -0.078 0.000 2.468 114 D HA 0.045 4.763 4.640 0.129 0.000 0.218 114 D C 1.173 177.467 176.300 -0.011 0.000 1.155 114 D CA 0.091 54.082 54.000 -0.015 0.000 0.924 114 D CB 0.497 41.327 40.800 0.050 0.000 1.029 114 D HN 0.022 nan 8.370 nan 0.000 0.515 115 T N 0.904 115.451 114.554 -0.012 0.000 2.915 115 T HA -0.102 4.326 4.350 0.129 0.000 0.269 115 T C 1.530 176.364 174.700 0.223 0.000 1.071 115 T CA 0.638 62.765 62.100 0.046 0.000 1.132 115 T CB 0.198 69.106 68.868 0.067 0.000 0.878 115 T HN 0.104 nan 8.240 nan 0.000 0.479 116 K N 1.235 121.736 120.400 0.168 0.000 2.076 116 K HA 0.135 4.532 4.320 0.129 0.000 0.204 116 K C 2.418 179.128 176.600 0.182 0.000 1.051 116 K CA 0.730 57.131 56.287 0.190 0.000 0.949 116 K CB -0.256 32.314 32.500 0.117 0.000 0.726 116 K HN 0.280 nan 8.250 nan 0.000 0.443 117 K N 0.618 121.110 120.400 0.153 0.000 2.097 117 K HA -0.114 4.284 4.320 0.129 0.000 0.206 117 K C 2.079 178.795 176.600 0.193 0.000 1.049 117 K CA 0.795 57.193 56.287 0.184 0.000 0.933 117 K CB -0.504 32.126 32.500 0.216 0.000 0.717 117 K HN 0.112 nan 8.250 nan 0.000 0.442 118 F N 0.050 119.902 119.950 -0.162 0.000 2.069 118 F HA -0.241 4.363 4.527 0.128 0.000 0.298 118 F C 2.016 177.591 175.800 -0.375 0.000 1.113 118 F CA 1.680 59.323 58.000 -0.594 0.000 1.214 118 F CB -0.580 37.906 39.000 -0.856 0.000 0.978 118 F HN 0.029 nan 8.300 nan 0.000 0.474 119 W N 1.073 122.295 121.300 -0.130 0.000 2.402 119 W HA -0.100 4.638 4.660 0.131 0.000 0.286 119 W C 2.647 179.086 176.519 -0.133 0.000 1.221 119 W CA 1.282 58.510 57.345 -0.195 0.000 1.257 119 W CB -0.373 29.071 29.460 -0.028 0.000 1.120 119 W HN -0.014 nan 8.180 nan 0.000 0.551 120 K N -0.046 120.450 120.400 0.160 0.000 2.020 120 K HA -0.228 4.170 4.320 0.129 0.000 0.212 120 K C 1.786 178.434 176.600 0.080 0.000 1.050 120 K CA 2.308 58.664 56.287 0.115 0.000 0.929 120 K CB -0.503 32.066 32.500 0.116 0.000 0.714 120 K HN -0.005 nan 8.250 nan 0.000 0.443 121 T N 0.664 115.257 114.554 0.065 0.000 2.737 121 T HA -0.096 4.331 4.350 0.129 0.000 0.265 121 T C 1.894 176.632 174.700 0.063 0.000 1.038 121 T CA 1.373 63.536 62.100 0.106 0.000 1.144 121 T CB -0.149 68.875 68.868 0.260 0.000 0.866 121 T HN 0.028 nan 8.240 nan 0.000 0.434 122 V N 1.544 121.345 119.914 -0.188 0.000 2.332 122 V HA -0.220 3.978 4.120 0.129 0.000 0.248 122 V C 2.409 178.522 176.094 0.031 0.000 1.055 122 V CA 1.683 63.882 62.300 -0.168 0.000 1.038 122 V CB -0.524 30.953 31.823 -0.577 0.000 0.651 122 V HN 0.472 nan 8.190 nan 0.000 0.450 123 K N -0.057 120.391 120.400 0.080 0.000 2.097 123 K HA -0.208 4.190 4.320 0.129 0.000 0.206 123 K C 2.269 178.884 176.600 0.025 0.000 1.049 123 K CA 1.455 57.783 56.287 0.068 0.000 0.933 123 K CB -0.194 32.351 32.500 0.075 0.000 0.717 123 K HN 0.379 nan 8.250 nan 0.000 0.442 124 K N 0.719 121.141 120.400 0.037 0.000 2.097 124 K HA -0.084 4.314 4.320 0.129 0.000 0.205 124 K C 2.068 178.654 176.600 -0.023 0.000 1.050 124 K CA 1.127 57.430 56.287 0.027 0.000 0.938 124 K CB -0.037 32.498 32.500 0.057 0.000 0.718 124 K HN 0.120 nan 8.250 nan 0.000 0.442 125 A N 1.232 124.031 122.820 -0.035 0.000 1.930 125 A HA -0.086 4.312 4.320 0.129 0.000 0.217 125 A C 2.071 179.421 177.584 -0.389 0.000 1.175 125 A CA 1.039 52.926 52.037 -0.250 0.000 0.627 125 A CB -0.488 18.438 19.000 -0.124 0.000 0.815 125 A HN 0.290 nan 8.150 nan 0.000 0.443 126 L N -0.690 120.429 121.223 -0.173 0.000 2.017 126 L HA -0.214 4.203 4.340 0.129 0.000 0.208 126 L C 2.417 179.196 176.870 -0.151 0.000 1.073 126 L CA 1.933 56.685 54.840 -0.148 0.000 0.745 126 L CB -0.576 41.455 42.059 -0.046 0.000 0.894 126 L HN 0.495 nan 8.230 nan 0.000 0.432 127 D N -0.217 120.121 120.400 -0.104 0.000 2.123 127 D HA -0.212 4.505 4.640 0.129 0.000 0.196 127 D C 2.127 178.363 176.300 -0.107 0.000 0.992 127 D CA 1.399 55.349 54.000 -0.083 0.000 0.833 127 D CB 0.123 40.899 40.800 -0.041 0.000 0.954 127 D HN 0.289 nan 8.370 nan 0.000 0.455 128 A N -0.109 122.647 122.820 -0.106 0.000 1.930 128 A HA -0.072 4.325 4.320 0.129 0.000 0.217 128 A C 2.119 179.689 177.584 -0.023 0.000 1.175 128 A CA 1.138 53.200 52.037 0.041 0.000 0.627 128 A CB -0.880 18.233 19.000 0.189 0.000 0.815 128 A HN 0.390 nan 8.150 nan 0.000 0.443 129 L N -0.044 120.934 121.223 -0.408 0.000 2.043 129 L HA -0.183 4.235 4.340 0.129 0.000 0.212 129 L C 2.157 179.008 176.870 -0.032 0.000 1.075 129 L CA 2.266 56.967 54.840 -0.231 0.000 0.752 129 L CB -0.545 41.324 42.059 -0.316 0.000 0.891 129 L HN 0.350 nan 8.230 nan 0.000 0.432 130 E N -0.024 120.120 120.200 -0.095 0.000 2.110 130 E HA -0.214 4.213 4.350 0.129 0.000 0.193 130 E C 2.190 178.708 176.600 -0.136 0.000 0.988 130 E CA 1.286 57.636 56.400 -0.083 0.000 0.804 130 E CB -0.083 29.565 29.700 -0.087 0.000 0.745 130 E HN 0.597 nan 8.360 nan 0.000 0.458 131 K N -0.646 119.585 120.400 -0.282 0.000 2.067 131 K HA -0.052 4.345 4.320 0.129 0.000 0.203 131 K C 1.720 178.024 176.600 -0.492 0.000 1.048 131 K CA 0.999 56.954 56.287 -0.553 0.000 0.954 131 K CB 0.021 31.881 32.500 -1.068 0.000 0.737 131 K HN 0.136 nan 8.250 nan 0.000 0.444 132 Y N 0.538 120.911 120.300 0.121 0.000 2.462 132 Y HA 0.159 4.789 4.550 0.132 0.000 0.253 132 Y C 0.247 176.236 175.900 0.149 0.000 1.095 132 Y CA -0.627 57.550 58.100 0.129 0.000 1.283 132 Y CB 0.217 38.767 38.460 0.150 0.000 1.138 132 Y HN -0.006 nan 8.280 nan 0.000 0.522 133 D N -0.343 120.238 120.400 0.302 0.000 3.831 133 D HA -0.094 4.623 4.640 0.129 0.000 0.276 133 D C 0.733 177.241 176.300 0.346 0.000 2.100 133 D CA 2.306 56.474 54.000 0.279 0.000 1.140 133 D CB -0.796 40.104 40.800 0.166 0.000 0.949 133 D HN 0.584 nan 8.370 nan 0.000 1.144 134 G N -1.536 107.408 108.800 0.240 0.000 2.610 134 G HA2 -0.043 3.994 3.960 0.129 0.000 0.304 134 G HA3 -0.043 3.994 3.960 0.129 0.000 0.304 134 G C -0.842 174.220 174.900 0.270 0.000 1.309 134 G CA -0.113 45.083 45.100 0.161 0.000 0.906 134 G HN 0.633 nan 8.290 nan 0.000 0.521 135 L N -0.333 120.995 121.223 0.176 0.000 2.287 135 L HA 0.656 5.073 4.340 0.129 0.000 0.287 135 L C -0.403 176.578 176.870 0.186 0.000 1.022 135 L CA -0.611 54.427 54.840 0.330 0.000 0.814 135 L CB 1.295 43.521 42.059 0.279 0.000 1.217 135 L HN 0.382 nan 8.230 nan 0.000 0.420 136 F N 1.308 121.366 119.950 0.180 0.000 2.421 136 F HA 0.492 5.102 4.527 0.139 0.000 0.337 136 F C 0.880 176.635 175.800 -0.075 0.000 1.105 136 F CA -0.292 57.691 58.000 -0.027 0.000 1.049 136 F CB 2.090 41.001 39.000 -0.149 0.000 1.139 136 F HN 0.448 nan 8.300 nan 0.000 0.479 137 T N -0.490 114.009 114.554 -0.092 0.000 2.940 137 T HA 0.727 5.155 4.350 0.129 0.000 0.288 137 T C -1.049 173.343 174.700 -0.512 0.000 1.045 137 T CA -0.756 61.284 62.100 -0.099 0.000 1.018 137 T CB 1.522 70.456 68.868 0.110 0.000 1.151 137 T HN 0.182 nan 8.240 nan 0.000 0.529 138 F N 0.078 119.984 119.950 -0.073 0.000 2.499 138 F HA 0.628 5.234 4.527 0.131 0.000 0.333 138 F C 0.695 176.356 175.800 -0.232 0.000 1.138 138 F CA -0.793 57.130 58.000 -0.128 0.000 0.945 138 F CB 1.925 40.851 39.000 -0.124 0.000 1.181 138 F HN 1.007 nan 8.300 nan 0.000 0.435 139 G N 4.151 112.890 108.800 -0.101 0.000 2.348 139 G HA2 0.653 4.690 3.960 0.129 0.000 0.312 139 G HA3 0.653 4.690 3.960 0.129 0.000 0.312 139 G C -0.751 174.008 174.900 -0.236 0.000 1.126 139 G CA -0.503 44.496 45.100 -0.169 0.000 0.865 139 G HN 0.418 nan 8.290 nan 0.000 0.474 140 I N 1.655 122.073 120.570 -0.255 0.000 2.525 140 I HA 0.221 4.468 4.170 0.129 0.000 0.301 140 I C 0.317 176.293 176.117 -0.236 0.000 0.992 140 I CA -0.834 60.329 61.300 -0.228 0.000 1.162 140 I CB 1.858 39.769 38.000 -0.148 0.000 1.332 140 I HN 0.065 nan 8.210 nan 0.000 0.458 141 V N 7.096 126.866 119.914 -0.240 0.000 2.479 141 V HA 0.112 4.310 4.120 0.129 0.000 0.281 141 V C -1.965 173.769 176.094 -0.600 0.000 1.031 141 V CA -1.057 61.052 62.300 -0.318 0.000 1.038 141 V CB 0.214 31.913 31.823 -0.207 0.000 0.981 141 V HN 0.592 nan 8.190 nan 0.000 0.478 142 P HA 0.230 nan 4.420 nan 0.000 0.276 142 P C 0.603 177.453 177.300 -0.751 0.000 1.235 142 P CA -0.188 61.931 63.100 -1.635 0.000 0.772 142 P CB 0.898 31.817 31.700 -1.302 0.000 0.871 143 T N 0.020 114.231 114.554 -0.572 0.000 3.001 143 T HA 0.175 4.602 4.350 0.129 0.000 0.251 143 T C 0.667 175.432 174.700 0.108 0.000 1.040 143 T CA -0.181 61.872 62.100 -0.079 0.000 0.985 143 T CB 0.097 69.000 68.868 0.058 0.000 1.011 143 T HN 0.562 nan 8.240 nan 0.000 0.509 144 R N 0.251 120.932 120.500 0.301 0.000 2.764 144 R HA 0.521 4.938 4.340 0.129 0.000 0.270 144 R C -3.244 173.317 176.300 0.434 0.000 1.014 144 R CA -2.031 54.263 56.100 0.324 0.000 0.904 144 R CB 0.287 30.765 30.300 0.295 0.000 1.236 144 R HN -0.216 nan 8.270 nan 0.000 0.466 145 P HA 0.066 nan 4.420 nan 0.000 0.226 145 P C -0.849 176.582 177.300 0.218 0.000 1.783 145 P CA -0.089 63.156 63.100 0.242 0.000 0.980 145 P CB 0.271 32.013 31.700 0.070 0.000 1.967 146 E N 1.500 121.898 120.200 0.330 0.000 2.376 146 E HA 0.054 4.482 4.350 0.129 0.000 0.266 146 E C 1.083 177.717 176.600 0.056 0.000 1.009 146 E CA 0.180 56.574 56.400 -0.009 0.000 0.902 146 E CB 0.486 29.869 29.700 -0.528 0.000 0.972 146 E HN 0.211 nan 8.360 nan 0.000 0.439 147 T N 0.158 114.678 114.554 -0.057 0.000 3.040 147 T HA 0.216 4.643 4.350 0.129 0.000 0.250 147 T C 1.313 176.016 174.700 0.005 0.000 1.058 147 T CA 0.192 62.300 62.100 0.013 0.000 0.988 147 T CB 0.335 69.191 68.868 -0.020 0.000 0.993 147 T HN 0.356 nan 8.240 nan 0.000 0.519 148 G N -0.230 108.491 108.800 -0.131 0.000 3.088 148 G HA2 0.306 4.344 3.960 0.129 0.000 0.217 148 G HA3 0.306 4.344 3.960 0.129 0.000 0.217 148 G C -0.271 174.658 174.900 0.048 0.000 1.159 148 G CA -0.254 44.806 45.100 -0.066 0.000 0.760 148 G HN 0.398 nan 8.290 nan 0.000 0.550 149 Y N 0.227 120.504 120.300 -0.040 0.000 2.432 149 Y HA 0.622 5.247 4.550 0.124 0.000 0.322 149 Y C 0.970 176.862 175.900 -0.013 0.000 1.246 149 Y CA -1.763 56.259 58.100 -0.130 0.000 1.268 149 Y CB 0.667 38.817 38.460 -0.517 0.000 1.276 149 Y HN 0.006 nan 8.280 nan 0.000 0.499 150 G N 0.081 108.931 108.800 0.083 0.000 2.420 150 G HA2 0.402 4.439 3.960 0.129 0.000 0.284 150 G HA3 0.402 4.439 3.960 0.129 0.000 0.284 150 G C -1.909 172.851 174.900 -0.234 0.000 1.177 150 G CA -0.227 44.801 45.100 -0.119 0.000 0.841 150 G HN 0.406 nan 8.290 nan 0.000 0.527 151 Y N 0.207 120.366 120.300 -0.234 0.000 2.364 151 Y HA 0.481 5.104 4.550 0.122 0.000 0.340 151 Y C 0.358 176.134 175.900 -0.207 0.000 0.975 151 Y CA -0.714 57.350 58.100 -0.059 0.000 1.089 151 Y CB 2.117 40.585 38.460 0.013 0.000 1.192 151 Y HN 0.279 nan 8.280 nan 0.000 0.454 152 I N 3.026 123.614 120.570 0.030 0.000 2.328 152 I HA 0.209 4.456 4.170 0.129 0.000 0.287 152 I C -0.107 175.930 176.117 -0.133 0.000 1.012 152 I CA -0.599 60.685 61.300 -0.027 0.000 1.195 152 I CB 1.215 39.204 38.000 -0.019 0.000 1.350 152 I HN 0.570 nan 8.210 nan 0.000 0.464 153 E N 7.098 127.099 120.200 -0.332 0.000 2.257 153 E HA 0.265 4.693 4.350 0.129 0.000 0.278 153 E C -0.452 175.850 176.600 -0.498 0.000 1.049 153 E CA -0.602 55.265 56.400 -0.889 0.000 0.876 153 E CB 0.801 29.950 29.700 -0.919 0.000 1.035 153 E HN 0.470 nan 8.360 nan 0.000 0.419 154 I N 4.426 124.690 120.570 -0.510 0.000 2.587 154 I HA 0.078 4.325 4.170 0.129 0.000 0.284 154 I C 1.046 177.001 176.117 -0.270 0.000 1.134 154 I CA 0.102 61.185 61.300 -0.361 0.000 1.410 154 I CB 0.688 38.426 38.000 -0.437 0.000 1.392 154 I HN 0.561 nan 8.210 nan 0.000 0.545 155 G N 4.852 113.566 108.800 -0.143 0.000 2.890 155 G HA2 0.240 4.277 3.960 0.129 0.000 0.189 155 G HA3 0.240 4.277 3.960 0.129 0.000 0.189 155 G C -0.518 174.414 174.900 0.054 0.000 1.342 155 G CA -0.483 44.572 45.100 -0.074 0.000 1.026 155 G HN 0.640 nan 8.290 nan 0.000 0.579 156 E N 0.249 120.446 120.200 -0.004 0.000 2.414 156 E HA 0.061 4.489 4.350 0.129 0.000 0.263 156 E C 0.029 176.559 176.600 -0.116 0.000 1.000 156 E CA -0.055 56.330 56.400 -0.025 0.000 0.914 156 E CB 0.484 30.139 29.700 -0.075 0.000 0.948 156 E HN 0.386 nan 8.360 nan 0.000 0.444 157 E N 4.689 124.743 120.200 -0.244 0.000 2.238 157 E HA -0.055 4.372 4.350 0.129 0.000 0.264 157 E C 0.496 176.839 176.600 -0.428 0.000 1.136 157 E CA -0.119 55.876 56.400 -0.675 0.000 0.929 157 E CB 0.380 29.805 29.700 -0.459 0.000 1.010 157 E HN 0.667 nan 8.360 nan 0.000 0.440 158 L N 4.045 124.974 121.223 -0.489 0.000 2.044 158 L HA -0.044 4.374 4.340 0.129 0.000 0.205 158 L C 1.009 177.692 176.870 -0.312 0.000 1.075 158 L CA 1.212 55.751 54.840 -0.502 0.000 0.747 158 L CB -0.225 41.267 42.059 -0.944 0.000 0.903 158 L HN 0.684 nan 8.230 nan 0.000 0.435 159 E N -1.798 118.252 120.200 -0.251 0.000 2.454 159 E HA 0.166 4.593 4.350 0.129 0.000 0.279 159 E C -0.941 175.581 176.600 -0.130 0.000 1.029 159 E CA -0.925 55.416 56.400 -0.098 0.000 0.831 159 E CB 0.890 30.628 29.700 0.063 0.000 1.405 159 E HN -0.159 nan 8.360 nan 0.000 0.463 160 E N 0.107 120.269 120.200 -0.062 0.000 2.652 160 E HA -0.020 4.407 4.350 0.129 0.000 0.255 160 E C 0.704 177.301 176.600 -0.006 0.000 0.952 160 E CA 2.214 58.594 56.400 -0.033 0.000 0.947 160 E CB 0.244 29.943 29.700 -0.001 0.000 0.912 160 E HN 0.864 nan 8.360 nan 0.000 0.489 161 G N 2.695 111.511 108.800 0.027 0.000 2.225 161 G HA2 -0.262 3.775 3.960 0.129 0.000 0.254 161 G HA3 -0.262 3.775 3.960 0.129 0.000 0.254 161 G C -0.056 174.901 174.900 0.095 0.000 0.988 161 G CA 0.223 45.365 45.100 0.070 0.000 0.625 161 G HN 0.532 nan 8.290 nan 0.000 0.527 162 V N 1.964 121.887 119.914 0.015 0.000 2.577 162 V HA 0.668 4.865 4.120 0.129 0.000 0.303 162 V C -0.285 175.682 176.094 -0.211 0.000 1.042 162 V CA -1.015 61.287 62.300 0.005 0.000 0.872 162 V CB 1.778 33.633 31.823 0.053 0.000 0.998 162 V HN 0.362 nan 8.190 nan 0.000 0.423 163 H N 2.132 121.111 119.070 -0.152 0.000 2.747 163 H HA 0.506 5.139 4.556 0.127 0.000 0.371 163 H C -0.617 174.564 175.328 -0.245 0.000 1.161 163 H CA -0.903 55.030 56.048 -0.191 0.000 1.167 163 H CB 2.736 32.401 29.762 -0.161 0.000 1.732 163 H HN 0.539 nan 8.280 nan 0.000 0.544 164 K N 0.698 121.019 120.400 -0.131 0.000 2.180 164 K HA 0.247 4.645 4.320 0.129 0.000 0.251 164 K C -0.457 176.080 176.600 -0.105 0.000 1.014 164 K CA -0.383 55.813 56.287 -0.151 0.000 0.913 164 K CB 0.748 33.169 32.500 -0.132 0.000 1.008 164 K HN 0.120 nan 8.250 nan 0.000 0.490 165 V N 2.751 122.600 119.914 -0.108 0.000 2.311 165 V HA 0.114 4.311 4.120 0.129 0.000 0.275 165 V C 0.838 176.891 176.094 -0.069 0.000 1.022 165 V CA -0.198 62.052 62.300 -0.083 0.000 0.830 165 V CB 0.707 32.513 31.823 -0.027 0.000 1.012 165 V HN 0.981 nan 8.190 nan 0.000 0.452 166 A N 4.618 127.375 122.820 -0.105 0.000 1.940 166 A HA -0.084 4.313 4.320 0.129 0.000 0.219 166 A C 0.893 178.452 177.584 -0.043 0.000 1.176 166 A CA 1.797 53.781 52.037 -0.089 0.000 0.631 166 A CB -0.048 18.870 19.000 -0.137 0.000 0.814 166 A HN 0.954 nan 8.150 nan 0.000 0.446 167 Q N -3.673 116.105 119.800 -0.038 0.000 2.527 167 Q HA 0.574 4.992 4.340 0.129 0.000 0.280 167 Q C -1.720 174.358 176.000 0.131 0.000 0.977 167 Q CA -0.819 55.020 55.803 0.061 0.000 0.837 167 Q CB 0.689 29.471 28.738 0.074 0.000 1.454 167 Q HN 0.240 nan 8.270 nan 0.000 0.387 168 F N 1.690 121.677 119.950 0.062 0.000 2.477 168 F HA 0.685 5.269 4.527 0.095 0.000 0.335 168 F C -1.098 174.788 175.800 0.144 0.000 1.130 168 F CA -0.549 57.513 58.000 0.103 0.000 0.948 168 F CB 1.783 40.837 39.000 0.090 0.000 1.154 168 F HN 0.686 nan 8.300 nan 0.000 0.439 169 R N 4.400 124.839 120.500 -0.101 0.000 2.388 169 R HA 0.347 4.764 4.340 0.129 0.000 0.314 169 R C -1.476 174.830 176.300 0.009 0.000 0.959 169 R CA -0.528 55.637 56.100 0.109 0.000 0.851 169 R CB 0.951 31.408 30.300 0.262 0.000 1.168 169 R HN 0.618 nan 8.270 nan 0.000 0.472 170 E N 3.417 123.676 120.200 0.098 0.000 2.167 170 E HA 0.214 4.641 4.350 0.129 0.000 0.284 170 E C -0.860 175.806 176.600 0.110 0.000 1.016 170 E CA -0.088 56.318 56.400 0.010 0.000 0.817 170 E CB 0.537 30.058 29.700 -0.297 0.000 1.080 170 E HN 0.501 nan 8.360 nan 0.000 0.397 171 K N 3.755 124.261 120.400 0.176 0.000 3.974 171 K HA -0.130 4.268 4.320 0.129 0.000 0.280 171 K C -2.275 174.430 176.600 0.175 0.000 0.949 171 K CA 0.552 56.962 56.287 0.204 0.000 0.817 171 K CB -1.288 31.348 32.500 0.227 0.000 1.535 171 K HN 0.550 nan 8.250 nan 0.000 0.444 172 P HA -0.003 nan 4.420 nan 0.000 0.274 172 P C -0.306 176.962 177.300 -0.053 0.000 1.237 172 P CA -0.193 62.906 63.100 -0.002 0.000 0.793 172 P CB 0.523 32.120 31.700 -0.171 0.000 0.977 173 D N 0.570 120.917 120.400 -0.089 0.000 2.362 173 D HA -0.060 4.658 4.640 0.129 0.000 0.238 173 D C 1.321 177.531 176.300 -0.150 0.000 1.212 173 D CA -0.521 53.423 54.000 -0.094 0.000 0.902 173 D CB 0.087 40.835 40.800 -0.085 0.000 1.180 173 D HN 0.095 nan 8.370 nan 0.000 0.445 174 L N 0.168 121.323 121.223 -0.114 0.000 1.990 174 L HA -0.198 4.219 4.340 0.129 0.000 0.213 174 L C 1.923 178.693 176.870 -0.168 0.000 1.072 174 L CA 1.927 56.696 54.840 -0.118 0.000 0.755 174 L CB -0.931 41.079 42.059 -0.082 0.000 0.889 174 L HN 0.436 nan 8.230 nan 0.000 0.432 175 E N -0.660 119.442 120.200 -0.163 0.000 2.110 175 E HA -0.156 4.271 4.350 0.129 0.000 0.193 175 E C 2.130 178.555 176.600 -0.291 0.000 0.988 175 E CA 1.703 57.995 56.400 -0.180 0.000 0.804 175 E CB -0.809 28.809 29.700 -0.135 0.000 0.745 175 E HN 0.565 nan 8.360 nan 0.000 0.458 176 T N 1.438 115.763 114.554 -0.381 0.000 2.684 176 T HA -0.141 4.287 4.350 0.129 0.000 0.267 176 T C 1.975 176.063 174.700 -1.019 0.000 1.036 176 T CA 1.725 63.411 62.100 -0.690 0.000 1.148 176 T CB -0.300 68.153 68.868 -0.691 0.000 0.863 176 T HN 0.300 nan 8.240 nan 0.000 0.436 177 A N 1.706 124.085 122.820 -0.735 0.000 1.933 177 A HA -0.133 4.264 4.320 0.129 0.000 0.218 177 A C 2.273 179.624 177.584 -0.389 0.000 1.175 177 A CA 1.578 53.210 52.037 -0.675 0.000 0.628 177 A CB -0.465 18.322 19.000 -0.355 0.000 0.814 177 A HN 0.459 nan 8.150 nan 0.000 0.444 178 K N -0.127 120.112 120.400 -0.269 0.000 2.009 178 K HA -0.179 4.219 4.320 0.129 0.000 0.210 178 K C 2.077 178.586 176.600 -0.152 0.000 1.049 178 K CA 1.893 58.091 56.287 -0.149 0.000 0.929 178 K CB -0.216 32.213 32.500 -0.118 0.000 0.714 178 K HN 0.444 nan 8.250 nan 0.000 0.440 179 K N -0.137 120.121 120.400 -0.237 0.000 2.097 179 K HA -0.099 4.298 4.320 0.129 0.000 0.206 179 K C 2.071 178.634 176.600 -0.063 0.000 1.049 179 K CA 1.140 57.334 56.287 -0.155 0.000 0.933 179 K CB -0.148 32.238 32.500 -0.190 0.000 0.717 179 K HN 0.006 nan 8.250 nan 0.000 0.442 180 F N 0.978 120.692 119.950 -0.393 0.000 2.069 180 F HA -0.191 4.400 4.527 0.106 0.000 0.298 180 F C 2.374 178.041 175.800 -0.223 0.000 1.113 180 F CA 0.704 58.309 58.000 -0.659 0.000 1.214 180 F CB -1.170 37.110 39.000 -1.200 0.000 0.978 180 F HN -0.250 nan 8.300 nan 0.000 0.474 181 V N 0.316 120.270 119.914 0.067 0.000 2.407 181 V HA -0.270 3.927 4.120 0.129 0.000 0.248 181 V C 2.293 178.425 176.094 0.064 0.000 1.055 181 V CA 2.075 64.431 62.300 0.093 0.000 1.049 181 V CB -0.772 31.104 31.823 0.088 0.000 0.662 181 V HN 0.415 nan 8.190 nan 0.000 0.455 182 E N 0.886 121.113 120.200 0.044 0.000 2.274 182 E HA -0.179 4.248 4.350 0.129 0.000 0.194 182 E C 2.219 178.855 176.600 0.060 0.000 0.996 182 E CA 1.251 57.672 56.400 0.035 0.000 0.840 182 E CB -0.110 29.596 29.700 0.011 0.000 0.772 182 E HN 0.717 nan 8.360 nan 0.000 0.491 183 S N -0.416 115.352 115.700 0.113 0.000 2.406 183 S HA 0.060 4.607 4.470 0.129 0.000 0.228 183 S C 1.830 176.496 174.600 0.110 0.000 1.020 183 S CA 0.904 59.188 58.200 0.140 0.000 0.965 183 S CB -0.266 63.090 63.200 0.259 0.000 0.798 183 S HN 0.573 nan 8.310 nan 0.000 0.488 184 G N 1.292 110.164 108.800 0.119 0.000 2.159 184 G HA2 -0.286 3.751 3.960 0.129 0.000 0.256 184 G HA3 -0.286 3.751 3.960 0.129 0.000 0.256 184 G C 0.762 175.676 174.900 0.022 0.000 0.977 184 G CA 0.377 45.508 45.100 0.052 0.000 0.652 184 G HN 0.571 nan 8.290 nan 0.000 0.531 185 R N -1.193 119.356 120.500 0.082 0.000 2.362 185 R HA 0.449 4.867 4.340 0.129 0.000 0.227 185 R C -0.142 175.913 176.300 -0.408 0.000 0.905 185 R CA 0.085 56.084 56.100 -0.169 0.000 1.067 185 R CB 0.233 30.386 30.300 -0.246 0.000 1.078 185 R HN 0.324 nan 8.270 nan 0.000 0.516 186 F N -0.068 119.813 119.950 -0.115 0.000 2.561 186 F HA 0.486 5.063 4.527 0.084 0.000 0.321 186 F C -0.141 175.575 175.800 -0.141 0.000 1.065 186 F CA -1.015 56.914 58.000 -0.118 0.000 0.934 186 F CB 1.432 40.410 39.000 -0.037 0.000 1.215 186 F HN -0.302 nan 8.300 nan 0.000 0.471 187 L N 0.981 122.216 121.223 0.021 0.000 2.319 187 L HA 0.459 4.877 4.340 0.129 0.000 0.267 187 L C -1.022 175.795 176.870 -0.089 0.000 1.011 187 L CA -0.973 53.802 54.840 -0.108 0.000 0.818 187 L CB 1.444 43.415 42.059 -0.146 0.000 1.316 187 L HN 0.454 nan 8.230 nan 0.000 0.432 188 W N 1.232 122.353 121.300 -0.297 0.000 2.238 188 W HA 0.128 4.860 4.660 0.120 0.000 0.321 188 W C 0.436 176.682 176.519 -0.454 0.000 1.293 188 W CA -0.712 56.337 57.345 -0.493 0.000 1.204 188 W CB 0.120 29.281 29.460 -0.499 0.000 1.167 188 W HN 0.413 nan 8.180 nan 0.000 0.553 189 N N 1.057 119.642 118.700 -0.192 0.000 2.452 189 N HA -0.045 4.772 4.740 0.129 0.000 0.266 189 N C 1.119 176.407 175.510 -0.369 0.000 1.175 189 N CA 0.420 53.377 53.050 -0.155 0.000 0.945 189 N CB 0.907 39.429 38.487 0.058 0.000 1.063 189 N HN 0.283 nan 8.380 nan 0.000 0.472 190 S N 2.452 117.882 115.700 -0.449 0.000 2.562 190 S HA 0.137 4.684 4.470 0.129 0.000 0.221 190 S C 1.396 175.842 174.600 -0.255 0.000 0.975 190 S CA 0.390 58.134 58.200 -0.760 0.000 0.918 190 S CB -0.430 62.275 63.200 -0.826 0.000 0.772 190 S HN 0.928 nan 8.310 nan 0.000 0.531 191 G N 1.366 110.020 108.800 -0.243 0.000 2.176 191 G HA2 -0.285 3.752 3.960 0.129 0.000 0.253 191 G HA3 -0.285 3.752 3.960 0.129 0.000 0.253 191 G C -0.039 174.557 174.900 -0.506 0.000 0.979 191 G CA 0.395 45.380 45.100 -0.192 0.000 0.641 191 G HN 0.931 nan 8.290 nan 0.000 0.530 192 M N -0.876 118.404 119.600 -0.534 0.000 2.537 192 M HA 0.892 5.449 4.480 0.129 0.000 0.324 192 M C -0.776 175.173 176.300 -0.586 0.000 1.187 192 M CA -0.884 54.115 55.300 -0.501 0.000 0.993 192 M CB 1.369 33.794 32.600 -0.291 0.000 1.666 192 M HN 0.005 nan 8.290 nan 0.000 0.461 193 F N 1.850 121.828 119.950 0.046 0.000 2.613 193 F HA 0.814 5.415 4.527 0.123 0.000 0.314 193 F C -1.221 174.467 175.800 -0.186 0.000 1.075 193 F CA -0.955 57.026 58.000 -0.031 0.000 0.945 193 F CB 2.013 40.818 39.000 -0.325 0.000 1.310 193 F HN 0.585 nan 8.300 nan 0.000 0.467 194 L N 2.374 123.643 121.223 0.077 0.000 2.438 194 L HA 0.753 5.170 4.340 0.129 0.000 0.270 194 L C -1.934 174.987 176.870 0.085 0.000 0.972 194 L CA -0.363 54.432 54.840 -0.074 0.000 0.831 194 L CB 1.512 43.627 42.059 0.095 0.000 1.273 194 L HN 0.700 nan 8.230 nan 0.000 0.405 195 W N 2.555 123.935 121.300 0.134 0.000 3.146 195 W HA 0.591 5.326 4.660 0.125 0.000 0.319 195 W C -1.637 174.938 176.519 0.092 0.000 1.258 195 W CA -1.264 56.163 57.345 0.136 0.000 1.189 195 W CB 0.575 30.117 29.460 0.137 0.000 1.412 195 W HN 0.393 nan 8.180 nan 0.000 0.567 196 K N 1.569 122.230 120.400 0.436 0.000 2.298 196 K HA 0.441 4.839 4.320 0.129 0.000 0.280 196 K C 1.167 177.978 176.600 0.351 0.000 1.032 196 K CA 0.358 56.827 56.287 0.303 0.000 0.958 196 K CB 1.610 34.223 32.500 0.189 0.000 0.978 196 K HN 0.668 nan 8.250 nan 0.000 0.472 197 A N 3.984 126.977 122.820 0.289 0.000 1.869 197 A HA -0.279 4.119 4.320 0.129 0.000 0.218 197 A C 2.157 179.816 177.584 0.124 0.000 1.203 197 A CA 2.105 54.281 52.037 0.231 0.000 0.638 197 A CB -0.524 18.563 19.000 0.145 0.000 0.831 197 A HN 0.938 nan 8.150 nan 0.000 0.450 198 R N -0.166 120.387 120.500 0.089 0.000 2.091 198 R HA -0.230 4.188 4.340 0.129 0.000 0.238 198 R C 2.202 178.517 176.300 0.025 0.000 1.136 198 R CA 2.124 58.252 56.100 0.047 0.000 0.959 198 R CB -0.379 29.951 30.300 0.049 0.000 0.856 198 R HN 0.717 nan 8.270 nan 0.000 0.437 199 E N -0.565 119.669 120.200 0.057 0.000 2.110 199 E HA -0.220 4.207 4.350 0.129 0.000 0.193 199 E C 1.714 178.286 176.600 -0.046 0.000 0.988 199 E CA 1.323 57.742 56.400 0.031 0.000 0.804 199 E CB -0.267 29.491 29.700 0.097 0.000 0.745 199 E HN 0.445 nan 8.360 nan 0.000 0.458 200 F N 0.829 120.605 119.950 -0.291 0.000 2.186 200 F HA -0.039 4.563 4.527 0.125 0.000 0.299 200 F C 1.768 177.348 175.800 -0.367 0.000 1.090 200 F CA 1.169 58.810 58.000 -0.599 0.000 1.307 200 F CB -0.093 38.039 39.000 -1.446 0.000 1.019 200 F HN 0.016 nan 8.300 nan 0.000 0.489 201 I N 0.355 120.754 120.570 -0.286 0.000 2.163 201 I HA -0.276 3.971 4.170 0.129 0.000 0.243 201 I C 2.306 178.351 176.117 -0.119 0.000 1.085 201 I CA 1.385 62.557 61.300 -0.213 0.000 1.347 201 I CB -0.514 37.424 38.000 -0.103 0.000 1.044 201 I HN 0.101 nan 8.210 nan 0.000 0.408 202 E N 0.540 120.652 120.200 -0.146 0.000 2.110 202 E HA -0.192 4.235 4.350 0.129 0.000 0.193 202 E C 2.052 178.498 176.600 -0.257 0.000 0.988 202 E CA 0.905 57.188 56.400 -0.195 0.000 0.804 202 E CB -0.262 29.362 29.700 -0.125 0.000 0.745 202 E HN 0.461 nan 8.360 nan 0.000 0.458 203 E N 0.518 120.540 120.200 -0.295 0.000 2.150 203 E HA -0.089 4.338 4.350 0.129 0.000 0.193 203 E C 2.256 178.640 176.600 -0.360 0.000 0.985 203 E CA 0.397 56.612 56.400 -0.308 0.000 0.814 203 E CB -0.066 29.446 29.700 -0.314 0.000 0.752 203 E HN 0.103 nan 8.360 nan 0.000 0.466 204 V N 1.346 120.988 119.914 -0.453 0.000 2.379 204 V HA -0.214 3.984 4.120 0.129 0.000 0.245 204 V C 2.503 178.465 176.094 -0.219 0.000 1.044 204 V CA 1.641 63.754 62.300 -0.312 0.000 1.036 204 V CB -0.419 31.295 31.823 -0.182 0.000 0.664 204 V HN 0.208 nan 8.190 nan 0.000 0.453 205 K N 0.287 120.487 120.400 -0.334 0.000 2.015 205 K HA -0.232 4.165 4.320 0.129 0.000 0.216 205 K C 2.050 178.453 176.600 -0.329 0.000 1.052 205 K CA 2.432 58.358 56.287 -0.600 0.000 0.937 205 K CB -0.400 31.510 32.500 -0.983 0.000 0.719 205 K HN 0.288 nan 8.250 nan 0.000 0.446 206 V N 0.846 120.599 119.914 -0.268 0.000 2.220 206 V HA -0.363 3.834 4.120 0.129 0.000 0.246 206 V C 2.628 178.637 176.094 -0.141 0.000 1.049 206 V CA 2.096 64.289 62.300 -0.178 0.000 1.003 206 V CB -0.649 31.084 31.823 -0.151 0.000 0.634 206 V HN 0.573 nan 8.190 nan 0.000 0.444 207 C N -0.968 118.243 119.300 -0.149 0.000 2.425 207 C HA -0.027 4.511 4.460 0.129 0.000 0.277 207 C C 1.449 176.382 174.990 -0.095 0.000 1.280 207 C CA 0.844 59.793 59.018 -0.115 0.000 1.744 207 C CB -0.697 26.963 27.740 -0.134 0.000 1.989 207 C HN 0.652 nan 8.230 nan 0.000 0.491 208 E N -0.792 119.341 120.200 -0.112 0.000 2.874 208 E HA 0.201 4.628 4.350 0.129 0.000 0.320 208 E C -1.881 174.665 176.600 -0.090 0.000 1.141 208 E CA -1.022 55.325 56.400 -0.087 0.000 0.774 208 E CB 0.863 30.515 29.700 -0.080 0.000 1.542 208 E HN 0.097 nan 8.360 nan 0.000 0.380 209 P HA -0.176 nan 4.420 nan 0.000 0.218 209 P C 1.118 178.399 177.300 -0.031 0.000 1.149 209 P CA 1.099 64.175 63.100 -0.040 0.000 0.817 209 P CB 0.254 31.930 31.700 -0.040 0.000 0.785 210 S N 0.027 115.691 115.700 -0.060 0.000 2.383 210 S HA -0.152 4.395 4.470 0.129 0.000 0.229 210 S C 2.090 176.615 174.600 -0.125 0.000 1.030 210 S CA 1.086 59.241 58.200 -0.075 0.000 1.002 210 S CB -1.576 61.582 63.200 -0.070 0.000 0.829 210 S HN 0.118 nan 8.310 nan 0.000 0.467 211 I N 0.013 120.481 120.570 -0.171 0.000 2.193 211 I HA -0.091 4.156 4.170 0.129 0.000 0.240 211 I C 2.554 178.385 176.117 -0.478 0.000 1.084 211 I CA 1.638 62.754 61.300 -0.306 0.000 1.365 211 I CB -0.508 37.300 38.000 -0.320 0.000 1.064 211 I HN 0.257 nan 8.210 nan 0.000 0.410 212 Y N 2.201 122.180 120.300 -0.535 0.000 2.114 212 Y HA -0.251 4.377 4.550 0.131 0.000 0.284 212 Y C 2.549 178.290 175.900 -0.265 0.000 1.143 212 Y CA 1.662 59.443 58.100 -0.533 0.000 1.135 212 Y CB -0.133 38.200 38.460 -0.210 0.000 0.980 212 Y HN 0.085 nan 8.280 nan 0.000 0.499 213 E N 0.207 120.392 120.200 -0.026 0.000 2.204 213 E HA -0.186 4.241 4.350 0.129 0.000 0.195 213 E C 1.649 178.162 176.600 -0.145 0.000 0.990 213 E CA 1.039 57.408 56.400 -0.052 0.000 0.821 213 E CB -0.335 29.393 29.700 0.047 0.000 0.750 213 E HN 0.599 nan 8.360 nan 0.000 0.477 214 N N -0.017 118.585 118.700 -0.163 0.000 2.395 214 N HA 0.035 4.852 4.740 0.129 0.000 0.175 214 N C 1.736 177.169 175.510 -0.128 0.000 1.029 214 N CA 0.394 53.369 53.050 -0.125 0.000 0.897 214 N CB 0.356 38.783 38.487 -0.100 0.000 0.991 214 N HN 0.188 nan 8.380 nan 0.000 0.441 215 L N 1.116 122.207 121.223 -0.219 0.000 2.609 215 L HA 0.115 4.533 4.340 0.129 0.000 0.230 215 L C 2.194 179.067 176.870 0.005 0.000 1.087 215 L CA 0.046 54.830 54.840 -0.094 0.000 0.874 215 L CB 0.019 42.012 42.059 -0.111 0.000 1.114 215 L HN 0.082 nan 8.230 nan 0.000 0.488 216 K N 0.678 120.976 120.400 -0.170 0.000 2.127 216 K HA -0.238 4.159 4.320 0.129 0.000 0.208 216 K C 0.973 177.545 176.600 -0.046 0.000 1.047 216 K CA 2.106 58.300 56.287 -0.156 0.000 0.927 216 K CB -0.385 31.772 32.500 -0.572 0.000 0.716 216 K HN 0.365 nan 8.250 nan 0.000 0.450 217 D N 0.841 121.211 120.400 -0.050 0.000 2.349 217 D HA 0.030 4.748 4.640 0.129 0.000 0.214 217 D C 0.465 176.769 176.300 0.006 0.000 1.063 217 D CA -0.301 53.688 54.000 -0.019 0.000 0.847 217 D CB -0.037 40.746 40.800 -0.028 0.000 0.933 217 D HN 0.019 nan 8.370 nan 0.000 0.513 218 V N 1.563 121.491 119.914 0.025 0.000 2.614 218 V HA 0.065 4.262 4.120 0.129 0.000 0.291 218 V C 0.168 176.288 176.094 0.043 0.000 1.049 218 V CA -0.482 61.838 62.300 0.032 0.000 1.038 218 V CB 1.227 33.079 31.823 0.048 0.000 0.980 218 V HN 0.051 nan 8.190 nan 0.000 0.481 219 D N 6.633 127.050 120.400 0.028 0.000 2.352 219 D HA 0.248 4.966 4.640 0.129 0.000 0.245 219 D C -1.586 174.734 176.300 0.033 0.000 1.224 219 D CA -2.106 51.913 54.000 0.031 0.000 0.879 219 D CB 1.791 42.605 40.800 0.023 0.000 1.057 219 D HN 0.208 nan 8.370 nan 0.000 0.491 220 P HA -0.083 nan 4.420 nan 0.000 0.219 220 P C 1.059 178.380 177.300 0.036 0.000 1.146 220 P CA 0.905 64.030 63.100 0.043 0.000 0.808 220 P CB 0.267 32.008 31.700 0.068 0.000 0.779 221 R N -1.663 118.860 120.500 0.038 0.000 2.240 221 R HA 0.038 4.455 4.340 0.129 0.000 0.203 221 R C 0.718 177.050 176.300 0.053 0.000 1.011 221 R CA 0.226 56.350 56.100 0.040 0.000 1.007 221 R CB -0.511 29.807 30.300 0.030 0.000 0.911 221 R HN 0.130 nan 8.270 nan 0.000 0.468 222 N N 1.060 119.788 118.700 0.047 0.000 2.439 222 N HA -0.062 4.755 4.740 0.129 0.000 0.243 222 N C 0.363 175.916 175.510 0.071 0.000 1.088 222 N CA -0.122 52.961 53.050 0.055 0.000 0.940 222 N CB 0.312 38.814 38.487 0.026 0.000 1.180 222 N HN -0.063 nan 8.380 nan 0.000 0.505 223 F N 3.533 123.449 119.950 -0.057 0.000 2.134 223 F HA -0.092 4.512 4.527 0.129 0.000 0.299 223 F C 1.792 177.551 175.800 -0.068 0.000 1.097 223 F CA 1.469 59.421 58.000 -0.079 0.000 1.264 223 F CB 0.277 39.230 39.000 -0.078 0.000 1.001 223 F HN 0.489 nan 8.300 nan 0.000 0.479 224 E N 0.341 120.504 120.200 -0.061 0.000 2.051 224 E HA -0.270 4.157 4.350 0.129 0.000 0.192 224 E C 2.211 178.715 176.600 -0.161 0.000 0.991 224 E CA 1.529 57.843 56.400 -0.144 0.000 0.799 224 E CB -0.706 28.977 29.700 -0.030 0.000 0.748 224 E HN 0.630 nan 8.360 nan 0.000 0.449 225 E N 0.253 120.397 120.200 -0.094 0.000 2.153 225 E HA -0.173 4.254 4.350 0.129 0.000 0.194 225 E C 2.096 178.633 176.600 -0.105 0.000 0.988 225 E CA 0.462 56.817 56.400 -0.075 0.000 0.811 225 E CB 0.019 29.699 29.700 -0.035 0.000 0.746 225 E HN 0.042 nan 8.360 nan 0.000 0.466 226 L N 1.553 122.677 121.223 -0.165 0.000 2.044 226 L HA -0.112 4.306 4.340 0.129 0.000 0.205 226 L C 2.343 179.050 176.870 -0.272 0.000 1.075 226 L CA 1.831 56.542 54.840 -0.215 0.000 0.747 226 L CB -0.486 41.411 42.059 -0.269 0.000 0.903 226 L HN -0.023 nan 8.230 nan 0.000 0.435 227 K N -0.525 119.612 120.400 -0.437 0.000 2.074 227 K HA -0.249 4.148 4.320 0.129 0.000 0.209 227 K C 2.165 178.675 176.600 -0.149 0.000 1.048 227 K CA 1.807 57.863 56.287 -0.384 0.000 0.926 227 K CB -0.028 32.132 32.500 -0.567 0.000 0.713 227 K HN 0.284 nan 8.250 nan 0.000 0.444 228 K N -0.152 120.172 120.400 -0.126 0.000 2.025 228 K HA -0.099 4.299 4.320 0.129 0.000 0.207 228 K C 2.184 178.775 176.600 -0.015 0.000 1.049 228 K CA 1.180 57.431 56.287 -0.059 0.000 0.933 228 K CB -0.182 32.284 32.500 -0.056 0.000 0.714 228 K HN 0.203 nan 8.250 nan 0.000 0.438 229 A N 0.737 123.556 122.820 -0.001 0.000 1.873 229 A HA -0.217 4.180 4.320 0.129 0.000 0.218 229 A C 1.992 179.643 177.584 0.112 0.000 1.193 229 A CA 1.427 53.490 52.037 0.043 0.000 0.629 229 A CB -1.090 17.946 19.000 0.059 0.000 0.826 229 A HN 0.386 nan 8.150 nan 0.000 0.447 230 Y N -0.173 120.086 120.300 -0.067 0.000 2.403 230 Y HA -0.209 4.420 4.550 0.131 0.000 0.291 230 Y C 2.546 178.424 175.900 -0.037 0.000 1.143 230 Y CA 1.320 59.392 58.100 -0.045 0.000 1.257 230 Y CB 0.006 38.442 38.460 -0.039 0.000 0.984 230 Y HN 0.486 nan 8.280 nan 0.000 0.550 231 E N 0.081 120.328 120.200 0.079 0.000 2.072 231 E HA -0.187 4.240 4.350 0.129 0.000 0.190 231 E C 1.769 178.363 176.600 -0.010 0.000 0.982 231 E CA 1.049 57.463 56.400 0.024 0.000 0.803 231 E CB 0.002 29.708 29.700 0.011 0.000 0.755 231 E HN 0.379 nan 8.360 nan 0.000 0.453 232 K N 0.183 120.574 120.400 -0.015 0.000 2.439 232 K HA 0.021 4.418 4.320 0.129 0.000 0.197 232 K C 0.068 176.632 176.600 -0.061 0.000 1.041 232 K CA 0.147 56.414 56.287 -0.033 0.000 0.970 232 K CB 0.422 32.903 32.500 -0.031 0.000 0.773 232 K HN -0.072 nan 8.250 nan 0.000 0.479 233 V N 3.349 123.209 119.914 -0.088 0.000 2.509 233 V HA 0.161 4.359 4.120 0.129 0.000 0.284 233 V C -2.130 173.871 176.094 -0.155 0.000 1.047 233 V CA -2.218 59.990 62.300 -0.154 0.000 0.952 233 V CB 1.336 33.002 31.823 -0.262 0.000 0.988 233 V HN 0.090 nan 8.190 nan 0.000 0.469 234 P HA 0.117 nan 4.420 nan 0.000 0.275 234 P C -0.580 176.655 177.300 -0.109 0.000 1.228 234 P CA -0.192 62.850 63.100 -0.097 0.000 0.786 234 P CB 0.955 32.611 31.700 -0.073 0.000 0.927 235 S N 3.074 118.733 115.700 -0.069 0.000 2.416 235 S HA 0.533 5.081 4.470 0.129 0.000 0.287 235 S C -0.291 174.309 174.600 0.000 0.000 1.139 235 S CA -0.545 57.632 58.200 -0.039 0.000 1.058 235 S CB -1.136 62.058 63.200 -0.010 0.000 0.967 235 S HN 0.475 nan 8.310 nan 0.000 0.495 236 I N 3.597 124.184 120.570 0.029 0.000 2.828 236 I HA 0.330 4.577 4.170 0.129 0.000 0.295 236 I C -0.150 176.055 176.117 0.147 0.000 1.459 236 I CA -0.430 60.923 61.300 0.087 0.000 1.015 236 I CB 2.145 40.183 38.000 0.064 0.000 1.345 236 I HN 0.731 nan 8.210 nan 0.000 0.449 237 S N 4.426 120.267 115.700 0.236 0.000 2.600 237 S HA 0.132 4.680 4.470 0.129 0.000 0.265 237 S C 0.879 175.602 174.600 0.206 0.000 1.325 237 S CA -0.026 58.322 58.200 0.246 0.000 1.002 237 S CB 1.753 65.133 63.200 0.300 0.000 0.921 237 S HN 0.618 nan 8.310 nan 0.000 0.554 238 V N 1.603 121.620 119.914 0.172 0.000 2.626 238 V HA -0.116 4.081 4.120 0.129 0.000 0.252 238 V C 1.554 177.640 176.094 -0.014 0.000 1.067 238 V CA 2.483 64.835 62.300 0.087 0.000 1.081 238 V CB -1.257 30.587 31.823 0.035 0.000 0.686 238 V HN 0.975 nan 8.190 nan 0.000 0.468 239 D N -1.015 119.409 120.400 0.040 0.000 2.097 239 D HA -0.194 4.523 4.640 0.129 0.000 0.195 239 D C 1.899 178.178 176.300 -0.035 0.000 0.989 239 D CA 1.905 55.886 54.000 -0.032 0.000 0.827 239 D CB -0.252 40.652 40.800 0.174 0.000 0.966 239 D HN 0.585 nan 8.370 nan 0.000 0.456 240 Y N 0.837 121.224 120.300 0.144 0.000 2.243 240 Y HA 0.150 4.772 4.550 0.120 0.000 0.293 240 Y C 2.466 178.396 175.900 0.050 0.000 1.124 240 Y CA 0.673 58.845 58.100 0.120 0.000 1.159 240 Y CB -0.689 37.842 38.460 0.118 0.000 1.008 240 Y HN -0.063 nan 8.280 nan 0.000 0.527 241 A N -0.684 122.254 122.820 0.196 0.000 1.902 241 A HA -0.099 4.298 4.320 0.129 0.000 0.217 241 A C 2.102 179.691 177.584 0.009 0.000 1.181 241 A CA 2.612 54.699 52.037 0.084 0.000 0.623 241 A CB -0.833 18.204 19.000 0.062 0.000 0.818 241 A HN 0.246 nan 8.150 nan 0.000 0.443 242 V N -1.939 117.956 119.914 -0.031 0.000 3.102 242 V HA 0.001 4.199 4.120 0.129 0.000 0.225 242 V C 2.287 178.291 176.094 -0.151 0.000 1.301 242 V CA 0.775 63.012 62.300 -0.105 0.000 1.308 242 V CB -0.401 31.343 31.823 -0.132 0.000 1.129 242 V HN 0.341 nan 8.190 nan 0.000 0.502 243 M N 0.421 119.855 119.600 -0.275 0.000 2.086 243 M HA -0.120 4.438 4.480 0.129 0.000 0.261 243 M C 2.009 178.090 176.300 -0.364 0.000 1.067 243 M CA 1.605 56.585 55.300 -0.534 0.000 1.116 243 M CB -1.230 30.617 32.600 -1.255 0.000 1.348 243 M HN 0.388 nan 8.290 nan 0.000 0.407 244 E N 0.291 120.413 120.200 -0.130 0.000 2.267 244 E HA -0.181 4.246 4.350 0.129 0.000 0.197 244 E C 1.690 178.355 176.600 0.109 0.000 0.998 244 E CA 0.971 57.478 56.400 0.178 0.000 0.830 244 E CB 0.067 29.928 29.700 0.268 0.000 0.751 244 E HN 0.563 nan 8.360 nan 0.000 0.491 245 K N -0.161 120.258 120.400 0.031 0.000 2.370 245 K HA 0.110 4.508 4.320 0.129 0.000 0.194 245 K C 0.923 177.515 176.600 -0.013 0.000 1.070 245 K CA -0.132 56.166 56.287 0.019 0.000 0.998 245 K CB 0.708 33.210 32.500 0.004 0.000 0.911 245 K HN -0.166 nan 8.250 nan 0.000 0.533 246 S N 1.327 117.001 115.700 -0.043 0.000 2.572 246 S HA 0.073 4.621 4.470 0.129 0.000 0.279 246 S C 0.717 175.300 174.600 -0.028 0.000 1.341 246 S CA -0.092 58.076 58.200 -0.053 0.000 1.043 246 S CB 0.815 63.971 63.200 -0.073 0.000 0.887 246 S HN 0.120 nan 8.310 nan 0.000 0.516 247 K N 1.480 121.862 120.400 -0.031 0.000 2.404 247 K HA 0.105 4.503 4.320 0.129 0.000 0.194 247 K C 0.138 176.721 176.600 -0.028 0.000 1.023 247 K CA 0.309 56.582 56.287 -0.022 0.000 1.094 247 K CB 0.135 32.621 32.500 -0.022 0.000 0.841 247 K HN 0.620 nan 8.250 nan 0.000 0.523 248 K N 0.101 120.482 120.400 -0.032 0.000 3.206 248 K HA 0.230 4.627 4.320 0.129 0.000 0.180 248 K C -0.817 175.749 176.600 -0.057 0.000 1.088 248 K CA -0.506 55.759 56.287 -0.037 0.000 0.872 248 K CB 0.979 33.472 32.500 -0.012 0.000 0.976 248 K HN -0.242 nan 8.250 nan 0.000 0.564 249 V N 1.398 121.268 119.914 -0.073 0.000 2.567 249 V HA 0.444 4.641 4.120 0.129 0.000 0.289 249 V C -0.063 175.897 176.094 -0.223 0.000 1.049 249 V CA -0.684 61.556 62.300 -0.101 0.000 0.969 249 V CB 1.069 32.878 31.823 -0.023 0.000 0.995 249 V HN 0.456 nan 8.190 nan 0.000 0.471 250 R N 2.087 122.334 120.500 -0.423 0.000 2.807 250 R HA 0.801 5.218 4.340 0.129 0.000 0.276 250 R C -1.208 174.812 176.300 -0.466 0.000 0.979 250 R CA -0.631 55.095 56.100 -0.624 0.000 0.928 250 R CB 2.175 31.639 30.300 -1.394 0.000 1.191 250 R HN 0.514 nan 8.270 nan 0.000 0.471 251 V N 2.876 122.618 119.914 -0.285 0.000 2.656 251 V HA 0.735 4.932 4.120 0.129 0.000 0.307 251 V C -0.953 175.093 176.094 -0.080 0.000 1.051 251 V CA -0.692 61.506 62.300 -0.169 0.000 0.893 251 V CB 2.012 33.764 31.823 -0.118 0.000 0.999 251 V HN 0.608 nan 8.190 nan 0.000 0.426 252 V N 4.122 123.979 119.914 -0.095 0.000 2.769 252 V HA 0.672 4.869 4.120 0.129 0.000 0.312 252 V C -0.217 175.852 176.094 -0.043 0.000 1.058 252 V CA -1.063 61.225 62.300 -0.020 0.000 0.952 252 V CB 1.644 33.481 31.823 0.023 0.000 1.019 252 V HN 0.854 nan 8.190 nan 0.000 0.445 253 K N 2.593 122.979 120.400 -0.024 0.000 2.249 253 K HA 0.626 5.024 4.320 0.129 0.000 0.280 253 K C 0.153 176.698 176.600 -0.092 0.000 1.033 253 K CA 0.018 56.258 56.287 -0.078 0.000 0.946 253 K CB 1.492 33.949 32.500 -0.072 0.000 1.005 253 K HN 1.014 nan 8.250 nan 0.000 0.469 254 A N 2.829 125.508 122.820 -0.235 0.000 2.454 254 A HA 0.017 4.414 4.320 0.129 0.000 0.260 254 A C 0.324 177.652 177.584 -0.427 0.000 1.106 254 A CA -0.299 51.421 52.037 -0.529 0.000 0.780 254 A CB 0.031 18.356 19.000 -1.126 0.000 1.044 254 A HN 0.744 nan 8.150 nan 0.000 0.498 255 D N 1.476 121.755 120.400 -0.201 0.000 2.324 255 D HA 0.167 4.884 4.640 0.129 0.000 0.235 255 D C -0.511 175.843 176.300 0.089 0.000 1.095 255 D CA 0.872 54.876 54.000 0.006 0.000 0.871 255 D CB -0.272 40.612 40.800 0.139 0.000 0.906 255 D HN 0.555 nan 8.370 nan 0.000 0.522 256 F N -1.179 118.796 119.950 0.042 0.000 2.613 256 F HA 0.439 5.044 4.527 0.129 0.000 0.310 256 F C -0.151 175.702 175.800 0.089 0.000 1.085 256 F CA -1.494 56.543 58.000 0.062 0.000 0.945 256 F CB 0.759 39.810 39.000 0.085 0.000 1.298 256 F HN -0.388 nan 8.300 nan 0.000 0.455 257 E N 1.372 121.740 120.200 0.280 0.000 2.414 257 E HA 0.132 4.560 4.350 0.129 0.000 0.263 257 E C -1.572 175.261 176.600 0.388 0.000 1.000 257 E CA 0.372 56.905 56.400 0.222 0.000 0.914 257 E CB 0.984 30.747 29.700 0.105 0.000 0.948 257 E HN 0.700 nan 8.360 nan 0.000 0.444 258 W N 2.278 123.635 121.300 0.095 0.000 3.127 258 W HA 0.413 5.152 4.660 0.132 0.000 0.330 258 W C -1.383 175.132 176.519 -0.006 0.000 1.187 258 W CA -0.481 56.920 57.345 0.093 0.000 1.198 258 W CB 1.792 31.339 29.460 0.146 0.000 1.408 258 W HN 0.330 nan 8.180 nan 0.000 0.529 259 S N 2.555 117.597 115.700 -1.097 0.000 2.536 259 S HA 0.199 4.747 4.470 0.129 0.000 0.271 259 S C -0.046 173.598 174.600 -1.593 0.000 1.134 259 S CA -0.273 57.101 58.200 -1.375 0.000 0.897 259 S CB 1.175 64.018 63.200 -0.595 0.000 1.094 259 S HN 0.615 nan 8.310 nan 0.000 0.473 260 D N 3.347 122.839 120.400 -1.513 0.000 2.340 260 D HA 0.039 4.757 4.640 0.129 0.000 0.220 260 D C 0.762 176.836 176.300 -0.376 0.000 1.039 260 D CA -0.022 53.375 54.000 -1.006 0.000 0.866 260 D CB -0.539 39.890 40.800 -0.619 0.000 0.913 260 D HN 0.677 nan 8.370 nan 0.000 0.523 261 L N 0.428 121.462 121.223 -0.315 0.000 3.823 261 L HA -0.201 4.216 4.340 0.129 0.000 0.525 261 L C 1.665 178.591 176.870 0.092 0.000 1.247 261 L CA -0.062 54.739 54.840 -0.064 0.000 0.776 261 L CB -1.643 40.382 42.059 -0.056 0.000 1.443 261 L HN 0.245 nan 8.230 nan 0.000 0.831 262 G N 0.613 109.414 108.800 0.001 0.000 2.422 262 G HA2 -0.101 3.936 3.960 0.129 0.000 0.218 262 G HA3 -0.101 3.936 3.960 0.129 0.000 0.218 262 G C 0.630 175.484 174.900 -0.076 0.000 1.146 262 G CA 1.400 46.496 45.100 -0.007 0.000 0.769 262 G HN 0.767 nan 8.290 nan 0.000 0.547 263 N N -3.710 114.892 118.700 -0.163 0.000 3.308 263 N HA 0.135 4.952 4.740 0.129 0.000 0.276 263 N C 0.014 175.252 175.510 -0.453 0.000 1.533 263 N CA -0.917 51.782 53.050 -0.584 0.000 0.878 263 N CB -0.082 38.220 38.487 -0.309 0.000 1.566 263 N HN -0.037 nan 8.380 nan 0.000 0.546 264 W N -0.569 120.490 121.300 -0.403 0.000 2.364 264 W HA -0.080 4.659 4.660 0.130 0.000 0.281 264 W C 2.354 178.808 176.519 -0.109 0.000 1.219 264 W CA 1.427 58.722 57.345 -0.084 0.000 1.220 264 W CB -0.066 29.405 29.460 0.019 0.000 1.127 264 W HN 0.634 nan 8.180 nan 0.000 0.556 265 S N -0.347 115.400 115.700 0.077 0.000 2.383 265 S HA -0.165 4.382 4.470 0.129 0.000 0.227 265 S C 1.955 176.499 174.600 -0.093 0.000 1.026 265 S CA 1.704 59.882 58.200 -0.038 0.000 0.981 265 S CB -0.449 62.744 63.200 -0.010 0.000 0.818 265 S HN 0.158 nan 8.310 nan 0.000 0.472 266 S N 0.923 116.600 115.700 -0.038 0.000 2.383 266 S HA -0.087 4.460 4.470 0.129 0.000 0.229 266 S C 1.853 176.449 174.600 -0.007 0.000 1.030 266 S CA 1.416 59.597 58.200 -0.031 0.000 1.002 266 S CB -0.482 62.717 63.200 -0.001 0.000 0.829 266 S HN 0.433 nan 8.310 nan 0.000 0.467 267 V N 2.166 122.116 119.914 0.060 0.000 2.358 267 V HA -0.093 4.104 4.120 0.129 0.000 0.246 267 V C 2.689 178.667 176.094 -0.193 0.000 1.047 267 V CA 1.426 63.794 62.300 0.113 0.000 1.035 267 V CB -0.639 31.384 31.823 0.333 0.000 0.658 267 V HN 0.362 nan 8.190 nan 0.000 0.452 268 R N 0.784 120.890 120.500 -0.656 0.000 2.105 268 R HA -0.224 4.194 4.340 0.129 0.000 0.239 268 R C 2.275 178.302 176.300 -0.455 0.000 1.135 268 R CA 2.180 57.694 56.100 -0.975 0.000 0.967 268 R CB -0.437 29.203 30.300 -1.100 0.000 0.861 268 R HN 0.630 nan 8.270 nan 0.000 0.442 269 E N 0.528 120.547 120.200 -0.302 0.000 2.171 269 E HA -0.158 4.269 4.350 0.129 0.000 0.197 269 E C 1.921 178.445 176.600 -0.126 0.000 0.997 269 E CA 1.674 57.960 56.400 -0.190 0.000 0.810 269 E CB -0.285 29.345 29.700 -0.117 0.000 0.738 269 E HN 0.532 nan 8.360 nan 0.000 0.467 270 I N -0.073 120.446 120.570 -0.085 0.000 2.494 270 I HA -0.065 4.183 4.170 0.129 0.000 0.250 270 I C 2.054 178.177 176.117 0.009 0.000 1.112 270 I CA 0.992 62.264 61.300 -0.047 0.000 1.438 270 I CB -0.078 37.894 38.000 -0.046 0.000 1.111 270 I HN 0.085 nan 8.210 nan 0.000 0.431 271 E N 0.615 120.857 120.200 0.069 0.000 2.340 271 E HA 0.237 4.665 4.350 0.129 0.000 0.194 271 E C 0.801 177.464 176.600 0.104 0.000 0.996 271 E CA 0.455 56.945 56.400 0.150 0.000 0.869 271 E CB 0.417 30.307 29.700 0.316 0.000 0.835 271 E HN 0.435 nan 8.360 nan 0.000 0.493 272 G N 0.757 109.555 108.800 -0.003 0.000 2.699 272 G HA2 -0.239 3.798 3.960 0.129 0.000 0.686 272 G HA3 -0.239 3.798 3.960 0.129 0.000 0.686 272 G C -0.717 174.215 174.900 0.053 0.000 1.301 272 G CA -0.853 44.224 45.100 -0.037 0.000 0.816 272 G HN 0.064 nan 8.290 nan 0.000 0.595 273 Y N 0.112 120.517 120.300 0.175 0.000 2.546 273 Y HA 0.388 5.015 4.550 0.129 0.000 0.351 273 Y C 1.896 177.920 175.900 0.207 0.000 1.266 273 Y CA 1.007 59.245 58.100 0.229 0.000 1.487 273 Y CB 0.341 38.882 38.460 0.135 0.000 1.365 273 Y HN 0.589 nan 8.280 nan 0.000 0.642 274 T N 2.423 117.189 114.554 0.354 0.000 2.875 274 T HA 0.261 4.688 4.350 0.129 0.000 0.284 274 T C -0.370 174.401 174.700 0.118 0.000 0.995 274 T CA -1.083 61.114 62.100 0.162 0.000 1.060 274 T CB 0.641 69.531 68.868 0.035 0.000 0.967 274 T HN 0.517 nan 8.240 nan 0.000 0.476 275 E N 2.142 122.389 120.200 0.078 0.000 2.283 275 E HA 0.290 4.717 4.350 0.129 0.000 0.271 275 E C -0.258 176.358 176.600 0.026 0.000 1.031 275 E CA -0.767 55.665 56.400 0.053 0.000 0.868 275 E CB 1.269 30.999 29.700 0.050 0.000 1.094 275 E HN 0.640 nan 8.360 nan 0.000 0.401 276 E N 1.110 121.321 120.200 0.018 0.000 2.437 276 E HA 0.067 4.494 4.350 0.129 0.000 0.263 276 E C -0.767 175.835 176.600 0.003 0.000 1.030 276 E CA 0.377 56.780 56.400 0.005 0.000 0.934 276 E CB 0.547 30.249 29.700 0.004 0.000 0.943 276 E HN 0.655 nan 8.360 nan 0.000 0.444 277 S N 2.114 117.812 115.700 -0.005 0.000 2.694 277 S HA 0.149 4.696 4.470 0.129 0.000 0.273 277 S C -0.224 174.369 174.600 -0.012 0.000 1.180 277 S CA -0.693 57.503 58.200 -0.007 0.000 0.864 277 S CB 0.511 63.706 63.200 -0.008 0.000 1.198 277 S HN 0.509 nan 8.310 nan 0.000 0.499 278 D N 0.529 120.921 120.400 -0.013 0.000 2.348 278 D HA 0.107 4.824 4.640 0.129 0.000 0.216 278 D C 0.986 177.273 176.300 -0.021 0.000 0.970 278 D CA 0.929 54.919 54.000 -0.015 0.000 0.889 278 D CB 0.086 40.877 40.800 -0.015 0.000 0.912 278 D HN 0.627 nan 8.370 nan 0.000 0.524 279 E N -0.498 119.687 120.200 -0.025 0.000 2.514 279 E HA 0.113 4.541 4.350 0.129 0.000 0.215 279 E C -0.491 176.088 176.600 -0.036 0.000 0.946 279 E CA 0.059 56.439 56.400 -0.033 0.000 1.038 279 E CB 1.689 31.365 29.700 -0.040 0.000 1.069 279 E HN -0.108 nan 8.360 nan 0.000 0.503 280 V N 2.316 122.212 119.914 -0.030 0.000 2.419 280 V HA 0.323 4.521 4.120 0.129 0.000 0.287 280 V C -0.868 175.214 176.094 -0.021 0.000 1.017 280 V CA -0.647 61.634 62.300 -0.032 0.000 0.844 280 V CB 1.250 33.050 31.823 -0.037 0.000 1.011 280 V HN 0.065 nan 8.190 nan 0.000 0.429 281 I N 6.008 126.566 120.570 -0.020 0.000 2.339 281 I HA 0.475 4.722 4.170 0.129 0.000 0.290 281 I C -0.291 175.818 176.117 -0.014 0.000 0.994 281 I CA -0.095 61.196 61.300 -0.015 0.000 1.191 281 I CB 1.457 39.448 38.000 -0.015 0.000 1.343 281 I HN 0.367 nan 8.210 nan 0.000 0.458 282 L N 6.951 128.167 121.223 -0.011 0.000 2.319 282 L HA 0.632 5.050 4.340 0.129 0.000 0.281 282 L C -0.854 176.009 176.870 -0.011 0.000 1.005 282 L CA -0.811 54.022 54.840 -0.011 0.000 0.828 282 L CB 1.462 43.515 42.059 -0.010 0.000 1.227 282 L HN 0.236 nan 8.230 nan 0.000 0.415 283 V N 2.200 122.107 119.914 -0.012 0.000 2.378 283 V HA 0.265 4.462 4.120 0.129 0.000 0.288 283 V C -0.252 175.835 176.094 -0.012 0.000 1.016 283 V CA -0.513 61.781 62.300 -0.011 0.000 0.840 283 V CB 1.393 33.210 31.823 -0.010 0.000 0.994 283 V HN 0.790 nan 8.190 nan 0.000 0.431 284 D N 2.908 123.301 120.400 -0.013 0.000 2.751 284 D HA -0.157 4.561 4.640 0.129 0.000 0.233 284 D C 0.179 176.468 176.300 -0.018 0.000 1.149 284 D CA 1.266 55.258 54.000 -0.014 0.000 0.682 284 D CB -0.719 40.075 40.800 -0.012 0.000 1.068 284 D HN 0.589 nan 8.370 nan 0.000 0.429 285 S N 0.456 116.143 115.700 -0.022 0.000 2.647 285 S HA 0.396 4.943 4.470 0.129 0.000 0.300 285 S C -0.541 174.032 174.600 -0.044 0.000 1.129 285 S CA -0.973 57.210 58.200 -0.028 0.000 1.029 285 S CB 2.343 65.530 63.200 -0.021 0.000 1.007 285 S HN 0.015 nan 8.310 nan 0.000 0.484 286 D N 1.549 121.908 120.400 -0.067 0.000 2.299 286 D HA 0.431 5.148 4.640 0.129 0.000 0.243 286 D C -0.151 176.023 176.300 -0.210 0.000 0.982 286 D CA -0.679 53.250 54.000 -0.118 0.000 0.924 286 D CB 1.007 41.739 40.800 -0.112 0.000 1.238 286 D HN 0.458 nan 8.370 nan 0.000 0.484 287 R N -0.595 119.669 120.500 -0.394 0.000 3.146 287 R HA -0.131 4.286 4.340 0.129 0.000 0.250 287 R C -0.266 175.779 176.300 -0.424 0.000 0.912 287 R CA 0.107 55.622 56.100 -0.975 0.000 0.633 287 R CB -2.012 27.714 30.300 -0.957 0.000 1.180 287 R HN 0.323 nan 8.270 nan 0.000 0.464 288 V N -1.826 118.048 119.914 -0.066 0.000 2.667 288 V HA 0.809 5.006 4.120 0.129 0.000 0.308 288 V C -0.358 175.973 176.094 0.395 0.000 1.048 288 V CA -0.929 61.464 62.300 0.155 0.000 0.928 288 V CB 1.966 33.826 31.823 0.062 0.000 1.004 288 V HN 0.209 nan 8.190 nan 0.000 0.444 289 F N 4.469 124.528 119.950 0.181 0.000 2.445 289 F HA 0.811 5.416 4.527 0.130 0.000 0.348 289 F C -0.768 175.040 175.800 0.014 0.000 1.125 289 F CA -0.767 57.310 58.000 0.128 0.000 0.983 289 F CB 1.625 40.701 39.000 0.126 0.000 1.198 289 F HN 0.499 nan 8.300 nan 0.000 0.436 290 V N 6.273 125.930 119.914 -0.428 0.000 2.577 290 V HA 0.469 4.666 4.120 0.129 0.000 0.303 290 V C -0.799 175.000 176.094 -0.493 0.000 1.042 290 V CA -0.963 61.113 62.300 -0.374 0.000 0.872 290 V CB 1.882 33.600 31.823 -0.174 0.000 0.998 290 V HN 0.448 nan 8.190 nan 0.000 0.423 291 K N 3.403 123.526 120.400 -0.461 0.000 2.449 291 K HA 0.459 4.856 4.320 0.129 0.000 0.257 291 K C 0.152 176.625 176.600 -0.212 0.000 0.989 291 K CA -0.318 55.757 56.287 -0.355 0.000 0.916 291 K CB 1.911 34.169 32.500 -0.403 0.000 1.136 291 K HN 0.919 nan 8.250 nan 0.000 0.439 292 T N -0.884 113.585 114.554 -0.141 0.000 2.882 292 T HA 0.193 4.621 4.350 0.129 0.000 0.287 292 T C 0.805 175.498 174.700 -0.013 0.000 1.014 292 T CA -0.052 62.001 62.100 -0.077 0.000 1.049 292 T CB 1.617 70.442 68.868 -0.072 0.000 1.001 292 T HN 0.644 nan 8.240 nan 0.000 0.525 293 H N 1.785 120.798 119.070 -0.095 0.000 2.607 293 H HA 0.280 4.914 4.556 0.129 0.000 0.293 293 H C 1.423 176.717 175.328 -0.058 0.000 1.262 293 H CA 1.024 57.026 56.048 -0.077 0.000 1.854 293 H CB 0.220 29.934 29.762 -0.079 0.000 1.508 293 H HN 0.664 nan 8.280 nan 0.000 0.613 294 N N 0.492 119.058 118.700 -0.223 0.000 2.197 294 N HA 0.125 4.943 4.740 0.129 0.000 0.228 294 N C -0.889 174.559 175.510 -0.103 0.000 1.212 294 N CA -0.292 52.602 53.050 -0.261 0.000 0.883 294 N CB 0.969 39.276 38.487 -0.299 0.000 1.107 294 N HN 0.545 nan 8.380 nan 0.000 0.519 295 K N -1.166 119.198 120.400 -0.059 0.000 2.579 295 K HA 0.544 4.941 4.320 0.129 0.000 0.284 295 K C -3.416 173.163 176.600 -0.035 0.000 0.990 295 K CA -1.479 54.785 56.287 -0.039 0.000 0.880 295 K CB 1.054 33.542 32.500 -0.020 0.000 1.488 295 K HN -0.294 nan 8.250 nan 0.000 0.425 296 P HA 0.214 nan 4.420 nan 0.000 0.269 296 P C -0.777 176.505 177.300 -0.030 0.000 1.209 296 P CA -0.107 62.974 63.100 -0.031 0.000 0.776 296 P CB 0.404 32.089 31.700 -0.025 0.000 0.876 297 I N 1.402 121.950 120.570 -0.036 0.000 2.406 297 I HA 0.523 4.771 4.170 0.129 0.000 0.290 297 I C -0.045 176.053 176.117 -0.031 0.000 0.999 297 I CA -0.802 60.476 61.300 -0.036 0.000 1.124 297 I CB 1.777 39.746 38.000 -0.051 0.000 1.289 297 I HN 0.295 nan 8.210 nan 0.000 0.441 298 A N 6.598 129.403 122.820 -0.025 0.000 2.318 298 A HA 0.794 5.191 4.320 0.129 0.000 0.324 298 A C -0.791 176.781 177.584 -0.020 0.000 1.170 298 A CA -0.485 51.540 52.037 -0.021 0.000 0.810 298 A CB 1.249 20.239 19.000 -0.017 0.000 1.198 298 A HN 0.438 nan 8.150 nan 0.000 0.484 299 V N 3.339 123.242 119.914 -0.018 0.000 2.378 299 V HA 0.458 4.655 4.120 0.129 0.000 0.288 299 V C -0.559 175.527 176.094 -0.014 0.000 1.016 299 V CA -0.456 61.834 62.300 -0.016 0.000 0.840 299 V CB 1.336 33.151 31.823 -0.014 0.000 0.994 299 V HN 0.632 nan 8.190 nan 0.000 0.431 300 V N 3.446 123.352 119.914 -0.013 0.000 2.444 300 V HA 0.768 4.965 4.120 0.129 0.000 0.294 300 V C 0.943 177.030 176.094 -0.012 0.000 1.022 300 V CA 0.260 62.553 62.300 -0.012 0.000 0.850 300 V CB 1.052 32.868 31.823 -0.011 0.000 0.992 300 V HN 1.146 nan 8.190 nan 0.000 0.426 301 G N 4.574 113.367 108.800 -0.012 0.000 2.147 301 G HA2 -0.199 3.838 3.960 0.129 0.000 0.244 301 G HA3 -0.199 3.838 3.960 0.129 0.000 0.244 301 G C -0.403 174.490 174.900 -0.011 0.000 1.005 301 G CA 0.355 45.448 45.100 -0.011 0.000 0.713 301 G HN 0.595 nan 8.290 nan 0.000 0.515 302 L N 0.166 121.382 121.223 -0.012 0.000 2.431 302 L HA 0.722 5.139 4.340 0.129 0.000 0.266 302 L C -0.122 176.740 176.870 -0.013 0.000 0.978 302 L CA -0.788 54.046 54.840 -0.010 0.000 0.822 302 L CB 2.438 44.492 42.059 -0.007 0.000 1.310 302 L HN 0.118 nan 8.230 nan 0.000 0.409 303 S N 0.287 115.979 115.700 -0.012 0.000 2.599 303 S HA 0.449 4.996 4.470 0.129 0.000 0.294 303 S C -0.928 173.670 174.600 -0.003 0.000 1.094 303 S CA -0.573 57.611 58.200 -0.027 0.000 0.931 303 S CB 1.815 64.991 63.200 -0.040 0.000 1.093 303 S HN 0.756 nan 8.310 nan 0.000 0.488 304 D N 0.442 120.833 120.400 -0.015 0.000 2.716 304 D HA -0.117 4.600 4.640 0.129 0.000 0.239 304 D C -0.435 175.929 176.300 0.107 0.000 1.125 304 D CA 0.886 54.919 54.000 0.055 0.000 0.681 304 D CB -1.529 39.307 40.800 0.060 0.000 1.070 304 D HN 0.456 nan 8.370 nan 0.000 0.432 305 V N -2.657 117.324 119.914 0.111 0.000 2.876 305 V HA 0.772 4.969 4.120 0.129 0.000 0.312 305 V C 0.234 176.421 176.094 0.155 0.000 1.085 305 V CA -1.062 61.304 62.300 0.110 0.000 0.945 305 V CB 2.933 34.789 31.823 0.055 0.000 1.017 305 V HN 0.056 nan 8.190 nan 0.000 0.428 306 I N 2.959 123.612 120.570 0.138 0.000 2.404 306 I HA 0.670 4.918 4.170 0.129 0.000 0.293 306 I C -0.855 175.268 176.117 0.010 0.000 0.992 306 I CA -0.883 60.503 61.300 0.144 0.000 1.149 306 I CB 2.118 40.223 38.000 0.175 0.000 1.315 306 I HN 0.485 nan 8.210 nan 0.000 0.446 307 V N 7.113 126.982 119.914 -0.076 0.000 2.525 307 V HA 0.479 4.677 4.120 0.129 0.000 0.299 307 V C -0.414 175.519 176.094 -0.267 0.000 1.034 307 V CA -0.501 61.718 62.300 -0.135 0.000 0.863 307 V CB 1.966 33.733 31.823 -0.094 0.000 0.999 307 V HN 0.404 nan 8.190 nan 0.000 0.423 308 I N 3.501 123.882 120.570 -0.314 0.000 2.447 308 I HA 0.488 4.736 4.170 0.129 0.000 0.287 308 I C -0.903 175.035 176.117 -0.299 0.000 1.023 308 I CA -0.324 60.721 61.300 -0.425 0.000 1.083 308 I CB 1.898 39.471 38.000 -0.712 0.000 1.245 308 I HN 0.585 nan 8.210 nan 0.000 0.434 309 D N 5.212 125.469 120.400 -0.238 0.000 2.344 309 D HA 0.639 5.356 4.640 0.129 0.000 0.239 309 D C -0.431 175.742 176.300 -0.211 0.000 1.064 309 D CA 0.128 54.020 54.000 -0.181 0.000 0.829 309 D CB 1.593 42.343 40.800 -0.083 0.000 1.129 309 D HN 0.712 nan 8.370 nan 0.000 0.506 310 T N 0.411 114.772 114.554 -0.322 0.000 2.841 310 T HA 0.506 4.933 4.350 0.129 0.000 0.296 310 T C -2.206 172.178 174.700 -0.526 0.000 1.166 310 T CA -1.601 60.213 62.100 -0.477 0.000 1.007 310 T CB 1.598 70.260 68.868 -0.342 0.000 1.253 310 T HN -0.030 nan 8.240 nan 0.000 0.511 311 P HA -0.032 nan 4.420 nan 0.000 0.220 311 P C 1.029 178.221 177.300 -0.180 0.000 1.144 311 P CA 0.879 63.772 63.100 -0.346 0.000 0.800 311 P CB -0.048 31.510 31.700 -0.236 0.000 0.772 312 N N -0.938 117.643 118.700 -0.198 0.000 2.409 312 N HA 0.100 4.917 4.740 0.129 0.000 0.179 312 N C 1.174 176.625 175.510 -0.098 0.000 1.032 312 N CA 1.189 54.175 53.050 -0.107 0.000 0.898 312 N CB 0.119 38.512 38.487 -0.156 0.000 0.971 312 N HN 0.196 nan 8.380 nan 0.000 0.441 313 G N -0.624 108.027 108.800 -0.249 0.000 2.320 313 G HA2 0.343 4.381 3.960 0.129 0.000 0.297 313 G HA3 0.343 4.381 3.960 0.129 0.000 0.297 313 G C -1.853 172.860 174.900 -0.312 0.000 1.344 313 G CA -0.852 44.134 45.100 -0.191 0.000 0.851 313 G HN -0.024 nan 8.290 nan 0.000 0.567 314 I N 0.268 120.775 120.570 -0.105 0.000 2.498 314 I HA 0.528 4.776 4.170 0.129 0.000 0.290 314 I C -0.711 175.454 176.117 0.080 0.000 1.032 314 I CA -0.871 60.379 61.300 -0.084 0.000 1.073 314 I CB 1.985 39.973 38.000 -0.020 0.000 1.251 314 I HN 0.489 nan 8.210 nan 0.000 0.426 315 L N 8.065 129.302 121.223 0.023 0.000 2.307 315 L HA 0.657 5.074 4.340 0.129 0.000 0.284 315 L C -1.099 175.793 176.870 0.037 0.000 1.023 315 L CA -0.004 54.937 54.840 0.169 0.000 0.810 315 L CB 1.260 43.445 42.059 0.211 0.000 1.231 315 L HN 0.435 nan 8.230 nan 0.000 0.423 316 I N 5.432 126.039 120.570 0.060 0.000 2.448 316 I HA 0.369 4.616 4.170 0.129 0.000 0.281 316 I C -1.058 175.079 176.117 0.033 0.000 1.027 316 I CA -0.238 61.076 61.300 0.022 0.000 1.111 316 I CB 1.618 39.624 38.000 0.010 0.000 1.236 316 I HN 0.590 nan 8.210 nan 0.000 0.452 317 C N 6.203 125.530 119.300 0.045 0.000 2.446 317 C HA 0.497 5.034 4.460 0.129 0.000 0.329 317 C C -0.062 174.980 174.990 0.087 0.000 1.166 317 C CA -0.885 58.177 59.018 0.073 0.000 1.341 317 C CB 0.895 28.712 27.740 0.128 0.000 1.970 317 C HN 0.738 nan 8.230 nan 0.000 0.452 318 K N 3.811 124.249 120.400 0.063 0.000 2.447 318 K HA 0.073 4.471 4.320 0.129 0.000 0.281 318 K C 1.326 178.064 176.600 0.229 0.000 1.031 318 K CA 0.767 57.126 56.287 0.120 0.000 1.019 318 K CB 0.382 32.916 32.500 0.056 0.000 0.918 318 K HN 0.820 nan 8.250 nan 0.000 0.476 319 E N 2.811 123.127 120.200 0.194 0.000 2.065 319 E HA -0.262 4.165 4.350 0.129 0.000 0.201 319 E C 1.025 177.717 176.600 0.153 0.000 1.016 319 E CA 1.922 58.427 56.400 0.175 0.000 0.818 319 E CB 0.178 29.978 29.700 0.167 0.000 0.749 319 E HN 0.794 nan 8.360 nan 0.000 0.453 320 E N -0.144 120.145 120.200 0.149 0.000 2.409 320 E HA -0.190 4.237 4.350 0.129 0.000 0.198 320 E C 0.957 177.496 176.600 -0.103 0.000 1.024 320 E CA 0.912 57.320 56.400 0.013 0.000 0.861 320 E CB -0.322 29.351 29.700 -0.045 0.000 0.788 320 E HN 0.473 nan 8.360 nan 0.000 0.521 321 Y N 0.484 120.801 120.300 0.028 0.000 2.468 321 Y HA 0.402 5.030 4.550 0.131 0.000 0.268 321 Y C 2.363 178.279 175.900 0.027 0.000 1.177 321 Y CA 0.108 58.222 58.100 0.023 0.000 1.265 321 Y CB 0.148 38.623 38.460 0.025 0.000 1.103 321 Y HN 0.128 nan 8.280 nan 0.000 0.522 322 A N 0.051 122.955 122.820 0.140 0.000 1.997 322 A HA -0.262 4.135 4.320 0.129 0.000 0.221 322 A C 2.167 179.771 177.584 0.034 0.000 1.172 322 A CA 1.623 53.724 52.037 0.106 0.000 0.645 322 A CB -0.293 18.754 19.000 0.079 0.000 0.813 322 A HN 0.332 nan 8.150 nan 0.000 0.454 323 Q N -0.082 119.716 119.800 -0.003 0.000 2.170 323 Q HA -0.122 4.295 4.340 0.129 0.000 0.203 323 Q C 1.517 177.521 176.000 0.007 0.000 0.976 323 Q CA 1.239 57.025 55.803 -0.028 0.000 0.858 323 Q CB -0.271 28.439 28.738 -0.046 0.000 0.907 323 Q HN 0.660 nan 8.270 nan 0.000 0.433 324 K N 0.493 120.924 120.400 0.053 0.000 2.555 324 K HA 0.012 4.409 4.320 0.129 0.000 0.193 324 K C 1.895 178.528 176.600 0.055 0.000 1.032 324 K CA 0.191 56.518 56.287 0.067 0.000 1.004 324 K CB 0.099 32.677 32.500 0.130 0.000 0.804 324 K HN 0.053 nan 8.250 nan 0.000 0.496 325 V N 1.512 121.467 119.914 0.069 0.000 2.568 325 V HA -0.256 3.941 4.120 0.129 0.000 0.253 325 V C 2.515 178.631 176.094 0.037 0.000 1.072 325 V CA 1.505 63.855 62.300 0.082 0.000 1.084 325 V CB -0.680 31.241 31.823 0.164 0.000 0.676 325 V HN 0.385 nan 8.190 nan 0.000 0.469 326 R N 0.567 121.083 120.500 0.026 0.000 2.113 326 R HA -0.233 4.184 4.340 0.129 0.000 0.244 326 R C 2.277 178.577 176.300 0.000 0.000 1.142 326 R CA 2.184 58.297 56.100 0.023 0.000 0.953 326 R CB -0.202 30.111 30.300 0.021 0.000 0.860 326 R HN 0.578 nan 8.270 nan 0.000 0.438 327 E N 0.161 120.357 120.200 -0.008 0.000 2.150 327 E HA -0.111 4.317 4.350 0.129 0.000 0.193 327 E C 2.182 178.732 176.600 -0.083 0.000 0.985 327 E CA 0.816 57.199 56.400 -0.029 0.000 0.814 327 E CB -0.548 29.143 29.700 -0.014 0.000 0.752 327 E HN 0.218 nan 8.360 nan 0.000 0.466 328 V N 1.296 121.139 119.914 -0.117 0.000 2.332 328 V HA -0.222 3.975 4.120 0.129 0.000 0.248 328 V C 2.497 178.378 176.094 -0.356 0.000 1.055 328 V CA 1.450 63.595 62.300 -0.259 0.000 1.038 328 V CB -0.463 31.167 31.823 -0.321 0.000 0.651 328 V HN 0.091 nan 8.190 nan 0.000 0.450 329 V N -0.368 119.401 119.914 -0.241 0.000 2.358 329 V HA -0.241 3.956 4.120 0.129 0.000 0.246 329 V C 2.412 178.476 176.094 -0.050 0.000 1.047 329 V CA 1.849 64.063 62.300 -0.142 0.000 1.035 329 V CB -0.697 31.162 31.823 0.059 0.000 0.658 329 V HN 0.556 nan 8.190 nan 0.000 0.452 330 K N 0.158 120.536 120.400 -0.037 0.000 2.074 330 K HA -0.232 4.165 4.320 0.129 0.000 0.209 330 K C 2.201 178.767 176.600 -0.056 0.000 1.048 330 K CA 1.595 57.873 56.287 -0.014 0.000 0.926 330 K CB -0.229 32.264 32.500 -0.013 0.000 0.713 330 K HN 0.429 nan 8.250 nan 0.000 0.444 331 K N 0.294 120.619 120.400 -0.125 0.000 2.116 331 K HA -0.055 4.342 4.320 0.129 0.000 0.203 331 K C 2.005 178.470 176.600 -0.225 0.000 1.052 331 K CA 0.473 56.671 56.287 -0.148 0.000 0.952 331 K CB -0.009 32.395 32.500 -0.159 0.000 0.729 331 K HN -0.030 nan 8.250 nan 0.000 0.446 332 L N -0.075 120.919 121.223 -0.382 0.000 2.131 332 L HA 0.011 4.428 4.340 0.129 0.000 0.206 332 L C 0.352 176.777 176.870 -0.741 0.000 1.087 332 L CA 1.647 56.090 54.840 -0.662 0.000 0.767 332 L CB 0.104 41.555 42.059 -1.013 0.000 0.917 332 L HN -0.018 nan 8.230 nan 0.000 0.441 333 F N 0.077 119.993 119.950 -0.057 0.000 2.664 333 F HA 0.431 5.035 4.527 0.128 0.000 0.322 333 F C 0.886 176.681 175.800 -0.009 0.000 1.324 333 F CA -0.524 57.468 58.000 -0.014 0.000 1.154 333 F CB -0.229 38.776 39.000 0.009 0.000 1.236 333 F HN -0.156 nan 8.300 nan 0.000 0.532 334 R N 0.000 120.548 120.500 0.080 0.000 2.786 334 R HA 0.000 4.417 4.340 0.129 0.000 0.208 334 R CA 0.000 56.134 56.100 0.057 0.000 0.921 334 R CB 0.000 30.308 30.300 0.013 0.000 0.687 334 R HN 0.000 nan 8.270 nan 0.000 0.535