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 3akj_1_A DATA FIRST_RESID 2 DATA SEQUENCE PTIDFTFCEI NPXXXXXXXX XNKISLFYNN ELYMVKFPPX XXXXXXXXXT DATA SEQUENCE NGCFSEYVAC HIVNSLGLKV QETLLGTYKN KIVVACKDFT THQYELVDFL DATA SEQUENCE SLKNTMIELE KSGKDTNLND VLYAIDNQHF IEPKVLKCFF WDMFVADTLL DATA SEQUENCE GNFDRHNGNW GFLRASNSKE YQIAPIFDCG SCLYPQADDV VCQKVLSNID DATA SEQUENCE ELNARIYNFP QSILKDDNDK KINYYDFLTQ TNNKDCLDAL LRIYPRIDMN DATA SEQUENCE KIHSIIDNTP FMSEIHKEFL HTMLDERKSK IIDVAHTRAI ELSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.250 177.300 -0.084 0.000 1.155 2 P CA 0.000 63.067 63.100 -0.054 0.000 0.800 2 P CB 0.000 31.663 31.700 -0.063 0.000 0.726 3 T N 0.949 115.449 114.554 -0.090 0.000 2.806 3 T HA 0.596 4.948 4.350 0.003 0.000 0.290 3 T C 0.318 174.968 174.700 -0.083 0.000 0.966 3 T CA -0.584 61.456 62.100 -0.099 0.000 1.060 3 T CB 0.619 69.452 68.868 -0.057 0.000 0.927 3 T HN -0.016 nan 8.240 nan 0.000 0.485 4 I N 2.780 123.253 120.570 -0.162 0.000 2.529 4 I HA 0.323 4.495 4.170 0.003 0.000 0.284 4 I C 0.445 176.314 176.117 -0.413 0.000 1.082 4 I CA -0.671 60.412 61.300 -0.361 0.000 1.406 4 I CB 0.568 38.156 38.000 -0.686 0.000 1.405 4 I HN 0.848 nan 8.210 nan 0.000 0.548 5 D N 4.079 124.253 120.400 -0.376 0.000 2.308 5 D HA 0.396 5.038 4.640 0.003 0.000 0.242 5 D C 0.026 176.112 176.300 -0.357 0.000 1.059 5 D CA -0.325 53.504 54.000 -0.285 0.000 0.830 5 D CB 0.902 41.636 40.800 -0.109 0.000 1.161 5 D HN 0.285 nan 8.370 nan 0.000 0.494 6 F N 1.462 121.382 119.950 -0.050 0.000 2.727 6 F HA 0.122 4.651 4.527 0.003 0.000 0.302 6 F C 2.297 178.101 175.800 0.005 0.000 1.097 6 F CA -0.118 57.901 58.000 0.032 0.000 1.330 6 F CB 0.164 39.210 39.000 0.076 0.000 1.084 6 F HN 0.382 nan 8.300 nan 0.000 0.578 7 T N 0.116 114.523 114.554 -0.246 0.000 2.737 7 T HA -0.211 4.141 4.350 0.003 0.000 0.269 7 T C 1.173 175.483 174.700 -0.649 0.000 1.040 7 T CA 1.619 63.214 62.100 -0.842 0.000 1.142 7 T CB -0.400 67.773 68.868 -1.157 0.000 0.861 7 T HN 0.165 nan 8.240 nan 0.000 0.456 8 F N 0.284 120.246 119.950 0.019 0.000 2.641 8 F HA 0.328 4.857 4.527 0.003 0.000 0.302 8 F C 0.950 176.833 175.800 0.139 0.000 1.098 8 F CA -1.538 56.498 58.000 0.060 0.000 1.318 8 F CB -0.771 38.248 39.000 0.032 0.000 1.035 8 F HN 0.007 nan 8.300 nan 0.000 0.551 9 C N 1.703 121.195 119.300 0.320 0.000 2.653 9 C HA 0.053 4.515 4.460 0.003 0.000 0.421 9 C C 1.168 176.348 174.990 0.317 0.000 1.334 9 C CA -0.849 58.377 59.018 0.346 0.000 1.885 9 C CB -0.512 27.477 27.740 0.414 0.000 2.645 9 C HN 0.445 nan 8.230 nan 0.000 0.601 10 E N 2.966 123.350 120.200 0.307 0.000 2.480 10 E HA 0.028 4.380 4.350 0.003 0.000 0.258 10 E C -0.223 176.579 176.600 0.337 0.000 0.984 10 E CA -0.293 56.285 56.400 0.296 0.000 0.930 10 E CB 0.351 30.216 29.700 0.274 0.000 0.936 10 E HN 0.400 nan 8.360 nan 0.000 0.466 11 I N 4.036 124.760 120.570 0.257 0.000 2.638 11 I HA 0.016 4.188 4.170 0.003 0.000 0.286 11 I C 0.446 176.686 176.117 0.204 0.000 1.088 11 I CA -0.260 61.155 61.300 0.190 0.000 1.397 11 I CB 0.607 38.695 38.000 0.145 0.000 1.414 11 I HN 0.554 nan 8.210 nan 0.000 0.566 12 N N 7.643 126.389 118.700 0.077 0.000 2.462 12 N HA 0.328 5.070 4.740 0.003 0.000 0.242 12 N C -2.202 173.336 175.510 0.047 0.000 1.010 12 N CA -1.224 51.861 53.050 0.059 0.000 0.939 12 N CB 0.496 38.856 38.487 -0.212 0.000 1.127 12 N HN 0.336 nan 8.380 nan 0.000 0.509 24 K N 3.298 123.765 120.400 0.111 0.000 2.468 24 K HA 0.548 4.870 4.320 0.003 0.000 0.252 24 K C -0.764 175.847 176.600 0.019 0.000 0.932 24 K CA -0.682 55.638 56.287 0.055 0.000 0.794 24 K CB 2.337 34.824 32.500 -0.022 0.000 1.241 24 K HN 0.405 nan 8.250 nan 0.000 0.428 25 I N -1.657 118.893 120.570 -0.033 0.000 2.530 25 I HA 0.511 4.683 4.170 0.003 0.000 0.297 25 I C -0.424 175.606 176.117 -0.146 0.000 1.011 25 I CA -0.630 60.623 61.300 -0.079 0.000 1.107 25 I CB 2.185 40.131 38.000 -0.090 0.000 1.285 25 I HN 0.391 nan 8.210 nan 0.000 0.436 26 S N 6.501 122.128 115.700 -0.122 0.000 2.422 26 S HA 0.759 5.231 4.470 0.003 0.000 0.298 26 S C -0.604 173.899 174.600 -0.161 0.000 1.118 26 S CA -0.564 57.539 58.200 -0.162 0.000 1.083 26 S CB 0.252 63.352 63.200 -0.166 0.000 0.971 26 S HN 0.578 nan 8.310 nan 0.000 0.478 27 L N 1.943 123.068 121.223 -0.163 0.000 2.359 27 L HA 0.819 5.161 4.340 0.003 0.000 0.256 27 L C -1.345 175.485 176.870 -0.066 0.000 1.026 27 L CA -1.048 53.748 54.840 -0.073 0.000 0.828 27 L CB 0.581 42.679 42.059 0.064 0.000 1.406 27 L HN 0.411 nan 8.230 nan 0.000 0.413 28 F N 1.404 121.476 119.950 0.203 0.000 2.410 28 F HA 0.611 5.140 4.527 0.003 0.000 0.349 28 F C -0.596 175.396 175.800 0.320 0.000 1.117 28 F CA 0.145 58.289 58.000 0.240 0.000 1.104 28 F CB 1.309 40.405 39.000 0.160 0.000 1.122 28 F HN 0.522 nan 8.300 nan 0.000 0.483 29 Y N 3.344 123.884 120.300 0.399 0.000 2.421 29 Y HA 0.303 4.855 4.550 0.003 0.000 0.339 29 Y C 0.224 176.291 175.900 0.280 0.000 0.996 29 Y CA -1.678 56.566 58.100 0.239 0.000 1.046 29 Y CB 1.169 39.623 38.460 -0.010 0.000 1.226 29 Y HN 0.654 nan 8.280 nan 0.000 0.445 30 N N 4.531 122.866 118.700 -0.608 0.000 2.727 30 N HA -0.283 4.459 4.740 0.003 0.000 0.249 30 N C -0.444 175.060 175.510 -0.011 0.000 1.048 30 N CA 1.520 54.340 53.050 -0.382 0.000 0.714 30 N CB -1.044 37.167 38.487 -0.461 0.000 0.959 30 N HN 0.848 nan 8.380 nan 0.000 0.544 31 N N -2.289 116.455 118.700 0.073 0.000 2.828 31 N HA -0.212 4.530 4.740 0.003 0.000 0.248 31 N C -1.053 174.611 175.510 0.256 0.000 1.044 31 N CA 1.726 54.853 53.050 0.129 0.000 0.851 31 N CB -0.885 37.633 38.487 0.052 0.000 1.136 31 N HN 0.766 nan 8.380 nan 0.000 0.572 32 E N -0.056 120.364 120.200 0.368 0.000 2.343 32 E HA 0.453 4.805 4.350 0.003 0.000 0.270 32 E C -0.594 176.223 176.600 0.362 0.000 0.895 32 E CA -0.997 55.605 56.400 0.337 0.000 0.767 32 E CB 1.951 31.782 29.700 0.219 0.000 1.248 32 E HN -0.035 nan 8.360 nan 0.000 0.440 33 L N 2.253 123.518 121.223 0.070 0.000 2.331 33 L HA 0.270 4.612 4.340 0.003 0.000 0.278 33 L C -1.440 175.322 176.870 -0.180 0.000 1.106 33 L CA 0.258 54.989 54.840 -0.182 0.000 0.824 33 L CB -0.112 41.755 42.059 -0.321 0.000 1.142 33 L HN 0.433 nan 8.230 nan 0.000 0.443 34 Y N 4.253 124.452 120.300 -0.168 0.000 2.485 34 Y HA 0.531 5.083 4.550 0.004 0.000 0.345 34 Y C -0.129 175.623 175.900 -0.248 0.000 0.998 34 Y CA -1.020 56.979 58.100 -0.169 0.000 1.059 34 Y CB 2.008 40.382 38.460 -0.143 0.000 1.234 34 Y HN 0.498 nan 8.280 nan 0.000 0.461 35 M N 3.085 122.613 119.600 -0.119 0.000 2.113 35 M HA 0.462 4.944 4.480 0.003 0.000 0.352 35 M C -1.729 174.438 176.300 -0.220 0.000 1.170 35 M CA -0.651 54.544 55.300 -0.175 0.000 1.053 35 M CB 0.627 33.118 32.600 -0.181 0.000 1.601 35 M HN 0.349 nan 8.290 nan 0.000 0.459 36 V N 6.387 126.110 119.914 -0.317 0.000 2.383 36 V HA 0.428 4.550 4.120 0.003 0.000 0.275 36 V C -0.127 175.678 176.094 -0.480 0.000 1.036 36 V CA -0.693 61.304 62.300 -0.505 0.000 0.889 36 V CB 1.091 32.481 31.823 -0.721 0.000 0.985 36 V HN 0.704 nan 8.190 nan 0.000 0.459 37 K N 4.662 124.799 120.400 -0.438 0.000 2.185 37 K HA 0.605 4.927 4.320 0.003 0.000 0.269 37 K C -1.129 175.232 176.600 -0.398 0.000 0.987 37 K CA -0.313 55.803 56.287 -0.284 0.000 0.865 37 K CB 1.598 34.014 32.500 -0.141 0.000 1.090 37 K HN 0.407 nan 8.250 nan 0.000 0.450 38 F N 3.127 123.009 119.950 -0.113 0.000 2.432 38 F HA 0.328 4.857 4.527 0.003 0.000 0.329 38 F C -1.578 174.183 175.800 -0.064 0.000 1.076 38 F CA -2.215 55.726 58.000 -0.097 0.000 1.018 38 F CB 0.716 39.663 39.000 -0.088 0.000 1.201 38 F HN 0.380 nan 8.300 nan 0.000 0.489 39 P HA 0.213 nan 4.420 nan 0.000 0.271 39 P C -2.453 174.901 177.300 0.090 0.000 1.218 39 P CA -0.911 62.236 63.100 0.079 0.000 0.780 39 P CB -0.043 31.687 31.700 0.050 0.000 0.901 52 N N 1.589 120.391 118.700 0.169 0.000 2.320 52 N HA 0.310 5.052 4.740 0.003 0.000 0.237 52 N C 1.526 177.234 175.510 0.330 0.000 1.129 52 N CA 0.493 53.740 53.050 0.328 0.000 0.854 52 N CB 0.474 39.100 38.487 0.232 0.000 1.083 52 N HN 0.530 nan 8.380 nan 0.000 0.504 53 G N -0.440 108.481 108.800 0.202 0.000 2.448 53 G HA2 -0.208 3.754 3.960 0.003 0.000 0.219 53 G HA3 -0.208 3.754 3.960 0.003 0.000 0.219 53 G C 1.605 176.577 174.900 0.119 0.000 1.127 53 G CA 0.525 45.718 45.100 0.155 0.000 0.766 53 G HN 0.363 nan 8.290 nan 0.000 0.552 54 C N -0.078 119.254 119.300 0.054 0.000 2.466 54 C HA 0.139 4.601 4.460 0.003 0.000 0.278 54 C C 2.487 177.475 174.990 -0.003 0.000 1.288 54 C CA 0.216 59.193 59.018 -0.068 0.000 1.722 54 C CB -1.129 26.452 27.740 -0.265 0.000 2.017 54 C HN 0.420 nan 8.230 nan 0.000 0.488 55 F N 1.459 121.508 119.950 0.165 0.000 2.134 55 F HA -0.140 4.389 4.527 0.003 0.000 0.299 55 F C 2.706 178.633 175.800 0.213 0.000 1.097 55 F CA 1.704 59.830 58.000 0.210 0.000 1.264 55 F CB -1.105 38.059 39.000 0.273 0.000 1.001 55 F HN 0.083 nan 8.300 nan 0.000 0.479 56 S N -0.324 115.605 115.700 0.383 0.000 2.353 56 S HA -0.288 4.184 4.470 0.003 0.000 0.222 56 S C 2.003 176.702 174.600 0.164 0.000 1.035 56 S CA 1.721 60.067 58.200 0.243 0.000 1.025 56 S CB -0.426 62.892 63.200 0.196 0.000 0.902 56 S HN 0.407 nan 8.310 nan 0.000 0.440 57 E N 0.290 120.577 120.200 0.144 0.000 2.058 57 E HA -0.215 4.137 4.350 0.003 0.000 0.194 57 E C 1.851 178.543 176.600 0.153 0.000 0.997 57 E CA 1.599 58.062 56.400 0.105 0.000 0.801 57 E CB -0.459 29.293 29.700 0.086 0.000 0.746 57 E HN 0.661 nan 8.360 nan 0.000 0.450 58 Y N -0.066 120.299 120.300 0.107 0.000 2.133 58 Y HA -0.179 4.373 4.550 0.003 0.000 0.287 58 Y C 2.076 178.111 175.900 0.225 0.000 1.134 58 Y CA 1.896 60.102 58.100 0.178 0.000 1.133 58 Y CB -0.350 38.199 38.460 0.148 0.000 0.987 58 Y HN -0.030 nan 8.280 nan 0.000 0.502 59 V N 0.708 120.758 119.914 0.227 0.000 2.295 59 V HA -0.324 3.798 4.120 0.003 0.000 0.246 59 V C 2.691 178.778 176.094 -0.012 0.000 1.049 59 V CA 1.841 64.186 62.300 0.074 0.000 1.024 59 V CB -1.632 30.265 31.823 0.124 0.000 0.648 59 V HN 0.587 nan 8.190 nan 0.000 0.447 60 A N -0.998 121.825 122.820 0.004 0.000 1.902 60 A HA -0.254 4.068 4.320 0.003 0.000 0.217 60 A C 2.348 179.877 177.584 -0.091 0.000 1.181 60 A CA 2.235 54.239 52.037 -0.055 0.000 0.623 60 A CB -1.116 17.848 19.000 -0.060 0.000 0.818 60 A HN 0.592 nan 8.150 nan 0.000 0.443 61 C N -1.445 117.800 119.300 -0.091 0.000 2.440 61 C HA -0.057 4.405 4.460 0.003 0.000 0.278 61 C C 2.554 177.393 174.990 -0.251 0.000 1.295 61 C CA 0.856 59.782 59.018 -0.154 0.000 1.738 61 C CB -1.541 26.115 27.740 -0.140 0.000 1.987 61 C HN 0.638 nan 8.230 nan 0.000 0.492 62 H N 0.240 119.157 119.070 -0.254 0.000 2.387 62 H HA -0.048 4.510 4.556 0.003 0.000 0.299 62 H C 2.208 177.433 175.328 -0.171 0.000 1.090 62 H CA 1.251 57.147 56.048 -0.252 0.000 1.332 62 H CB -0.063 29.456 29.762 -0.406 0.000 1.386 62 H HN 0.363 nan 8.280 nan 0.000 0.516 63 I N 0.410 120.939 120.570 -0.069 0.000 2.252 63 I HA -0.189 3.983 4.170 0.003 0.000 0.245 63 I C 2.641 178.689 176.117 -0.115 0.000 1.102 63 I CA 0.671 61.913 61.300 -0.096 0.000 1.385 63 I CB -1.046 36.885 38.000 -0.115 0.000 1.064 63 I HN 0.020 nan 8.210 nan 0.000 0.414 64 V N 1.602 121.438 119.914 -0.130 0.000 2.332 64 V HA -0.305 3.817 4.120 0.003 0.000 0.248 64 V C 2.365 178.389 176.094 -0.116 0.000 1.055 64 V CA 2.224 64.444 62.300 -0.133 0.000 1.038 64 V CB -1.043 30.697 31.823 -0.138 0.000 0.651 64 V HN 0.438 nan 8.190 nan 0.000 0.450 65 N N 0.941 119.564 118.700 -0.128 0.000 2.104 65 N HA -0.197 4.545 4.740 0.003 0.000 0.190 65 N C 1.935 177.398 175.510 -0.077 0.000 1.024 65 N CA 1.960 54.944 53.050 -0.111 0.000 0.853 65 N CB -0.322 38.074 38.487 -0.151 0.000 1.008 65 N HN 0.559 nan 8.380 nan 0.000 0.424 66 S N -1.016 114.639 115.700 -0.074 0.000 2.481 66 S HA -0.019 4.452 4.470 0.003 0.000 0.231 66 S C 1.475 176.030 174.600 -0.075 0.000 0.996 66 S CA 0.320 58.483 58.200 -0.062 0.000 0.942 66 S CB -0.211 62.953 63.200 -0.061 0.000 0.768 66 S HN 0.206 nan 8.310 nan 0.000 0.520 67 L N 1.524 122.694 121.223 -0.087 0.000 2.591 67 L HA 0.385 4.727 4.340 0.003 0.000 0.228 67 L C 1.892 178.722 176.870 -0.066 0.000 1.133 67 L CA 0.757 55.543 54.840 -0.090 0.000 0.880 67 L CB -1.148 40.847 42.059 -0.107 0.000 1.033 67 L HN 0.617 nan 8.230 nan 0.000 0.450 68 G N -0.392 108.375 108.800 -0.056 0.000 2.143 68 G HA2 -0.266 3.696 3.960 0.003 0.000 0.248 68 G HA3 -0.266 3.696 3.960 0.003 0.000 0.248 68 G C 0.300 175.180 174.900 -0.032 0.000 0.991 68 G CA 0.236 45.313 45.100 -0.038 0.000 0.689 68 G HN 0.298 nan 8.290 nan 0.000 0.522 69 L N -0.089 121.107 121.223 -0.045 0.000 2.325 69 L HA 0.477 4.819 4.340 0.003 0.000 0.279 69 L C 0.938 177.790 176.870 -0.031 0.000 1.054 69 L CA -0.951 53.871 54.840 -0.031 0.000 0.804 69 L CB 1.435 43.460 42.059 -0.057 0.000 1.200 69 L HN 0.132 nan 8.230 nan 0.000 0.436 70 K N 2.236 122.631 120.400 -0.008 0.000 2.379 70 K HA 0.423 4.745 4.320 0.003 0.000 0.284 70 K C -1.080 175.497 176.600 -0.038 0.000 1.044 70 K CA -0.151 56.116 56.287 -0.034 0.000 0.974 70 K CB 1.053 33.525 32.500 -0.048 0.000 0.962 70 K HN 0.399 nan 8.250 nan 0.000 0.474 71 V N 4.311 124.190 119.914 -0.059 0.000 3.087 71 V HA 0.186 4.308 4.120 0.003 0.000 0.306 71 V C -1.315 174.767 176.094 -0.020 0.000 1.187 71 V CA -0.837 61.437 62.300 -0.043 0.000 0.999 71 V CB 2.243 34.023 31.823 -0.072 0.000 1.049 71 V HN 1.002 nan 8.190 nan 0.000 0.431 72 Q N 3.034 122.878 119.800 0.073 0.000 2.395 72 Q HA 0.266 4.608 4.340 0.003 0.000 0.271 72 Q C -0.361 175.668 176.000 0.048 0.000 1.026 72 Q CA 0.085 55.986 55.803 0.163 0.000 0.900 72 Q CB 0.628 29.557 28.738 0.318 0.000 1.266 72 Q HN 0.693 nan 8.270 nan 0.000 0.430 73 E N 1.579 121.814 120.200 0.058 0.000 2.338 73 E HA 0.177 4.529 4.350 0.003 0.000 0.272 73 E C -0.583 176.088 176.600 0.118 0.000 1.029 73 E CA 0.028 56.459 56.400 0.051 0.000 0.872 73 E CB 1.066 30.828 29.700 0.104 0.000 1.015 73 E HN 0.735 nan 8.360 nan 0.000 0.417 74 T N 0.414 115.052 114.554 0.140 0.000 2.900 74 T HA 0.683 5.035 4.350 0.003 0.000 0.295 74 T C -0.520 174.498 174.700 0.530 0.000 1.044 74 T CA -0.910 61.366 62.100 0.293 0.000 0.995 74 T CB 0.877 69.890 68.868 0.242 0.000 1.072 74 T HN 0.253 nan 8.240 nan 0.000 0.473 75 L N 1.858 123.350 121.223 0.449 0.000 2.401 75 L HA 0.609 4.951 4.340 0.003 0.000 0.266 75 L C -0.888 176.085 176.870 0.172 0.000 0.991 75 L CA -1.105 53.958 54.840 0.371 0.000 0.818 75 L CB 2.330 44.535 42.059 0.244 0.000 1.321 75 L HN 0.523 nan 8.230 nan 0.000 0.413 76 L N 1.590 122.742 121.223 -0.117 0.000 2.307 76 L HA 0.858 5.200 4.340 0.003 0.000 0.284 76 L C 0.268 177.196 176.870 0.097 0.000 1.023 76 L CA -0.090 54.648 54.840 -0.171 0.000 0.810 76 L CB 1.741 43.487 42.059 -0.522 0.000 1.231 76 L HN 0.828 nan 8.230 nan 0.000 0.423 77 G N 0.948 109.887 108.800 0.232 0.000 2.753 77 G HA2 0.436 4.398 3.960 0.003 0.000 0.303 77 G HA3 0.436 4.398 3.960 0.003 0.000 0.303 77 G C -1.483 173.483 174.900 0.111 0.000 1.242 77 G CA -0.206 45.063 45.100 0.281 0.000 0.810 77 G HN 0.377 nan 8.290 nan 0.000 0.515 78 T N -1.547 113.059 114.554 0.087 0.000 2.908 78 T HA 0.641 4.993 4.350 0.003 0.000 0.290 78 T C -2.064 172.727 174.700 0.151 0.000 1.034 78 T CA -0.497 61.599 62.100 -0.007 0.000 1.010 78 T CB 1.556 70.368 68.868 -0.093 0.000 1.068 78 T HN 0.680 nan 8.240 nan 0.000 0.481 79 Y N 4.208 124.503 120.300 -0.009 0.000 2.333 79 Y HA 0.465 5.017 4.550 0.003 0.000 0.324 79 Y C 0.592 176.517 175.900 0.041 0.000 1.033 79 Y CA -0.482 57.639 58.100 0.035 0.000 1.224 79 Y CB 0.464 38.960 38.460 0.061 0.000 1.120 79 Y HN 1.069 nan 8.280 nan 0.000 0.457 80 K N 1.500 121.688 120.400 -0.354 0.000 1.979 80 K HA -0.353 3.969 4.320 0.003 0.000 0.143 80 K C 0.009 176.557 176.600 -0.086 0.000 1.185 80 K CA 1.929 58.073 56.287 -0.238 0.000 0.336 80 K CB -0.975 31.425 32.500 -0.166 0.000 0.680 80 K HN 0.919 nan 8.250 nan 0.000 0.783 81 N N 2.326 121.014 118.700 -0.021 0.000 2.376 81 N HA 0.146 4.888 4.740 0.003 0.000 0.249 81 N C -0.874 174.640 175.510 0.007 0.000 1.140 81 N CA -0.177 52.864 53.050 -0.015 0.000 0.870 81 N CB 0.384 38.863 38.487 -0.014 0.000 1.124 81 N HN 0.192 nan 8.380 nan 0.000 0.505 82 K N 0.761 121.188 120.400 0.045 0.000 2.422 82 K HA 0.418 4.740 4.320 0.003 0.000 0.251 82 K C -1.068 175.494 176.600 -0.063 0.000 0.933 82 K CA -0.805 55.517 56.287 0.058 0.000 0.798 82 K CB 2.350 35.008 32.500 0.263 0.000 1.238 82 K HN -0.080 nan 8.250 nan 0.000 0.428 83 I N 2.533 122.997 120.570 -0.177 0.000 2.395 83 I HA 0.158 4.329 4.170 0.003 0.000 0.289 83 I C -0.152 175.791 176.117 -0.291 0.000 1.023 83 I CA -0.309 60.773 61.300 -0.363 0.000 1.350 83 I CB 1.191 38.878 38.000 -0.522 0.000 1.409 83 I HN 0.317 nan 8.210 nan 0.000 0.507 84 V N 4.590 124.328 119.914 -0.293 0.000 3.040 84 V HA 0.717 4.839 4.120 0.003 0.000 0.312 84 V C -0.785 175.134 176.094 -0.291 0.000 1.115 84 V CA -0.973 61.109 62.300 -0.363 0.000 0.998 84 V CB 1.934 33.428 31.823 -0.549 0.000 1.042 84 V HN 0.437 nan 8.190 nan 0.000 0.433 85 V N 2.585 122.329 119.914 -0.284 0.000 2.398 85 V HA 0.875 4.997 4.120 0.003 0.000 0.286 85 V C 0.453 176.406 176.094 -0.234 0.000 1.026 85 V CA 0.252 62.452 62.300 -0.166 0.000 0.868 85 V CB 1.099 32.897 31.823 -0.042 0.000 0.982 85 V HN 1.653 nan 8.190 nan 0.000 0.443 86 A N 6.296 128.984 122.820 -0.219 0.000 2.260 86 A HA 0.656 4.978 4.320 0.003 0.000 0.314 86 A C -0.281 177.342 177.584 0.066 0.000 1.257 86 A CA -0.385 51.490 52.037 -0.269 0.000 0.871 86 A CB 0.445 19.026 19.000 -0.699 0.000 1.166 86 A HN 0.945 nan 8.150 nan 0.000 0.522 87 C N 2.826 122.156 119.300 0.050 0.000 2.298 87 C HA 0.469 4.931 4.460 0.003 0.000 0.323 87 C C 0.612 175.560 174.990 -0.070 0.000 1.284 87 C CA -0.862 58.188 59.018 0.052 0.000 1.577 87 C CB 0.374 28.106 27.740 -0.014 0.000 2.249 87 C HN 0.921 nan 8.230 nan 0.000 0.497 88 K N 2.512 122.797 120.400 -0.191 0.000 2.412 88 K HA 0.024 4.346 4.320 0.003 0.000 0.281 88 K C 0.131 176.472 176.600 -0.432 0.000 1.027 88 K CA 0.032 55.909 56.287 -0.682 0.000 0.989 88 K CB 0.413 32.527 32.500 -0.643 0.000 0.935 88 K HN 0.726 nan 8.250 nan 0.000 0.475 89 D N 4.533 124.646 120.400 -0.478 0.000 2.434 89 D HA -0.069 4.573 4.640 0.003 0.000 0.252 89 D C 0.479 176.590 176.300 -0.316 0.000 1.185 89 D CA -0.022 53.712 54.000 -0.443 0.000 0.886 89 D CB 0.323 40.920 40.800 -0.338 0.000 1.148 89 D HN 0.470 nan 8.370 nan 0.000 0.483 90 F N 0.470 120.317 119.950 -0.171 0.000 2.695 90 F HA 0.154 4.683 4.527 0.003 0.000 0.303 90 F C 1.469 177.201 175.800 -0.114 0.000 1.091 90 F CA -0.584 57.331 58.000 -0.141 0.000 1.300 90 F CB -0.911 38.005 39.000 -0.139 0.000 1.071 90 F HN 0.134 nan 8.300 nan 0.000 0.578 91 T N -0.698 113.811 114.554 -0.075 0.000 3.843 91 T HA 0.185 4.537 4.350 0.003 0.000 0.227 91 T C 0.295 175.020 174.700 0.042 0.000 1.043 91 T CA -0.311 61.805 62.100 0.026 0.000 1.012 91 T CB -1.496 67.315 68.868 -0.095 0.000 1.279 91 T HN 0.125 nan 8.240 nan 0.000 0.730 92 T N 3.285 117.901 114.554 0.103 0.000 2.940 92 T HA 0.032 4.384 4.350 0.003 0.000 0.309 92 T C 0.406 175.235 174.700 0.215 0.000 1.056 92 T CA -0.310 61.869 62.100 0.132 0.000 1.137 92 T CB 0.300 69.245 68.868 0.127 0.000 0.976 92 T HN 0.570 nan 8.240 nan 0.000 0.547 93 H N 3.144 122.261 119.070 0.077 0.000 2.852 93 H HA -0.013 4.545 4.556 0.003 0.000 0.362 93 H C 1.108 176.445 175.328 0.014 0.000 1.122 93 H CA 0.815 56.885 56.048 0.036 0.000 1.419 93 H CB 0.459 30.232 29.762 0.018 0.000 1.401 93 H HN 0.842 nan 8.280 nan 0.000 0.609 94 Q N 0.667 120.587 119.800 0.200 0.000 2.376 94 Q HA -0.259 4.083 4.340 0.003 0.000 0.187 94 Q C -1.003 174.707 176.000 -0.485 0.000 0.603 94 Q CA 1.039 56.778 55.803 -0.107 0.000 1.346 94 Q CB -2.417 26.227 28.738 -0.158 0.000 1.243 94 Q HN 0.629 nan 8.270 nan 0.000 0.930 95 Y N 0.553 120.821 120.300 -0.053 0.000 2.421 95 Y HA 0.558 5.110 4.550 0.003 0.000 0.339 95 Y C 0.273 176.115 175.900 -0.098 0.000 0.996 95 Y CA -0.960 57.099 58.100 -0.068 0.000 1.046 95 Y CB 1.748 40.201 38.460 -0.013 0.000 1.226 95 Y HN -0.131 nan 8.280 nan 0.000 0.445 96 E N 2.949 123.174 120.200 0.043 0.000 2.212 96 E HA 0.299 4.651 4.350 0.003 0.000 0.268 96 E C -1.300 175.339 176.600 0.065 0.000 0.902 96 E CA -1.169 55.228 56.400 -0.005 0.000 0.779 96 E CB 2.890 32.549 29.700 -0.069 0.000 1.172 96 E HN 0.517 nan 8.360 nan 0.000 0.409 97 L N 2.477 123.734 121.223 0.056 0.000 2.360 97 L HA 0.185 4.527 4.340 0.003 0.000 0.276 97 L C -0.939 176.008 176.870 0.130 0.000 1.121 97 L CA -0.210 54.696 54.840 0.109 0.000 0.845 97 L CB 0.710 42.785 42.059 0.027 0.000 1.143 97 L HN 0.236 nan 8.230 nan 0.000 0.452 98 V N 5.134 125.189 119.914 0.234 0.000 2.376 98 V HA 0.324 4.446 4.120 0.003 0.000 0.287 98 V C -0.623 175.687 176.094 0.360 0.000 1.015 98 V CA -0.917 61.550 62.300 0.279 0.000 0.834 98 V CB 1.338 33.358 31.823 0.328 0.000 1.001 98 V HN 0.886 nan 8.190 nan 0.000 0.428 99 D N 2.782 123.329 120.400 0.246 0.000 2.344 99 D HA 0.074 4.716 4.640 0.003 0.000 0.244 99 D C 0.925 177.318 176.300 0.155 0.000 1.134 99 D CA -0.635 53.485 54.000 0.200 0.000 0.930 99 D CB 0.837 41.752 40.800 0.191 0.000 1.175 99 D HN 0.270 nan 8.370 nan 0.000 0.437 100 F N 0.714 120.492 119.950 -0.286 0.000 2.161 100 F HA -0.147 4.382 4.527 0.003 0.000 0.300 100 F C 1.871 177.568 175.800 -0.170 0.000 1.089 100 F CA 1.034 58.785 58.000 -0.415 0.000 1.282 100 F CB -0.370 37.790 39.000 -1.400 0.000 1.010 100 F HN 0.365 nan 8.300 nan 0.000 0.485 101 L N 0.564 121.690 121.223 -0.162 0.000 2.013 101 L HA -0.227 4.115 4.340 0.003 0.000 0.212 101 L C 2.684 179.465 176.870 -0.149 0.000 1.073 101 L CA 2.526 57.279 54.840 -0.145 0.000 0.753 101 L CB -1.509 40.549 42.059 -0.001 0.000 0.890 101 L HN 0.353 nan 8.230 nan 0.000 0.432 102 S N -0.781 114.886 115.700 -0.054 0.000 2.368 102 S HA -0.183 4.289 4.470 0.003 0.000 0.224 102 S C 2.109 176.676 174.600 -0.055 0.000 1.029 102 S CA 1.233 59.423 58.200 -0.016 0.000 0.988 102 S CB -1.069 62.168 63.200 0.061 0.000 0.838 102 S HN 0.503 nan 8.310 nan 0.000 0.462 103 L N 1.688 122.866 121.223 -0.075 0.000 1.994 103 L HA -0.061 4.281 4.340 0.003 0.000 0.208 103 L C 2.582 179.261 176.870 -0.319 0.000 1.071 103 L CA 2.459 57.188 54.840 -0.185 0.000 0.745 103 L CB -1.061 40.876 42.059 -0.203 0.000 0.892 103 L HN 0.464 nan 8.230 nan 0.000 0.431 104 K N 0.112 120.202 120.400 -0.516 0.000 2.103 104 K HA -0.243 4.079 4.320 0.003 0.000 0.207 104 K C 1.758 178.222 176.600 -0.227 0.000 1.048 104 K CA 1.999 58.004 56.287 -0.470 0.000 0.930 104 K CB -0.166 31.943 32.500 -0.651 0.000 0.716 104 K HN 0.455 nan 8.250 nan 0.000 0.444 105 N N -0.625 117.969 118.700 -0.178 0.000 2.453 105 N HA -0.104 4.638 4.740 0.003 0.000 0.183 105 N C 1.046 176.511 175.510 -0.074 0.000 1.041 105 N CA 1.375 54.365 53.050 -0.100 0.000 0.900 105 N CB 0.174 38.617 38.487 -0.072 0.000 0.961 105 N HN 0.351 nan 8.380 nan 0.000 0.443 106 T N -2.336 112.167 114.554 -0.086 0.000 3.107 106 T HA 0.185 4.537 4.350 0.003 0.000 0.249 106 T C 0.577 175.245 174.700 -0.053 0.000 1.096 106 T CA -0.033 62.032 62.100 -0.058 0.000 1.012 106 T CB -0.004 68.833 68.868 -0.052 0.000 0.977 106 T HN 0.011 nan 8.240 nan 0.000 0.527 107 M N 2.419 121.983 119.600 -0.061 0.000 2.319 107 M HA 0.310 4.792 4.480 0.003 0.000 0.343 107 M C 0.752 177.046 176.300 -0.009 0.000 1.364 107 M CA -0.656 54.631 55.300 -0.021 0.000 1.292 107 M CB 0.737 33.340 32.600 0.006 0.000 1.432 107 M HN 0.177 nan 8.290 nan 0.000 0.448 108 I N 0.327 120.895 120.570 -0.004 0.000 2.394 108 I HA -0.172 4.000 4.170 0.003 0.000 0.251 108 I C 1.454 177.559 176.117 -0.019 0.000 1.136 108 I CA 1.479 62.772 61.300 -0.011 0.000 1.425 108 I CB -0.876 37.120 38.000 -0.007 0.000 1.079 108 I HN 0.494 nan 8.210 nan 0.000 0.425 109 E N 1.859 122.055 120.200 -0.006 0.000 2.267 109 E HA -0.005 4.347 4.350 0.003 0.000 0.197 109 E C 0.642 177.164 176.600 -0.130 0.000 0.998 109 E CA 0.694 57.063 56.400 -0.052 0.000 0.830 109 E CB -0.558 29.130 29.700 -0.020 0.000 0.751 109 E HN 0.500 nan 8.360 nan 0.000 0.491 110 L N 1.812 122.971 121.223 -0.107 0.000 2.278 110 L HA 0.118 4.460 4.340 0.003 0.000 0.287 110 L C 1.612 178.436 176.870 -0.077 0.000 1.072 110 L CA -0.132 54.634 54.840 -0.123 0.000 0.819 110 L CB 1.019 43.027 42.059 -0.085 0.000 1.176 110 L HN 0.090 nan 8.230 nan 0.000 0.435 111 E N 3.320 123.474 120.200 -0.077 0.000 2.031 111 E HA -0.113 4.239 4.350 0.003 0.000 0.193 111 E C 0.487 177.064 176.600 -0.038 0.000 0.994 111 E CA 0.977 57.347 56.400 -0.051 0.000 0.800 111 E CB 0.415 30.087 29.700 -0.047 0.000 0.752 111 E HN 0.373 nan 8.360 nan 0.000 0.447 112 K N 1.651 122.030 120.400 -0.036 0.000 2.319 112 K HA 0.044 4.366 4.320 0.003 0.000 0.265 112 K C 0.251 176.836 176.600 -0.025 0.000 1.000 112 K CA 0.213 56.487 56.287 -0.023 0.000 0.943 112 K CB 1.242 33.735 32.500 -0.012 0.000 0.950 112 K HN 0.209 nan 8.250 nan 0.000 0.485 113 S N -0.273 115.415 115.700 -0.021 0.000 2.624 113 S HA 0.195 4.666 4.470 0.003 0.000 0.263 113 S C 1.550 176.131 174.600 -0.031 0.000 1.287 113 S CA -0.291 57.892 58.200 -0.027 0.000 0.990 113 S CB 0.953 64.139 63.200 -0.023 0.000 0.950 113 S HN 0.648 nan 8.310 nan 0.000 0.561 114 G N 0.860 109.630 108.800 -0.050 0.000 2.450 114 G HA2 -0.271 3.691 3.960 0.003 0.000 0.220 114 G HA3 -0.271 3.691 3.960 0.003 0.000 0.220 114 G C 1.298 176.176 174.900 -0.038 0.000 1.130 114 G CA 1.028 46.082 45.100 -0.077 0.000 0.760 114 G HN 0.902 nan 8.290 nan 0.000 0.557 115 K N 0.787 121.174 120.400 -0.021 0.000 2.288 115 K HA -0.030 4.292 4.320 0.003 0.000 0.201 115 K C 0.393 177.011 176.600 0.031 0.000 1.048 115 K CA 0.611 56.895 56.287 -0.005 0.000 0.956 115 K CB -0.188 32.292 32.500 -0.034 0.000 0.746 115 K HN 0.272 nan 8.250 nan 0.000 0.461 116 D N 1.771 122.188 120.400 0.030 0.000 2.424 116 D HA -0.044 4.598 4.640 0.003 0.000 0.244 116 D C 0.130 176.487 176.300 0.095 0.000 1.134 116 D CA 0.337 54.366 54.000 0.049 0.000 0.881 116 D CB 1.117 41.935 40.800 0.030 0.000 1.191 116 D HN 0.306 nan 8.370 nan 0.000 0.445 117 T N 0.607 115.226 114.554 0.108 0.000 3.248 117 T HA 0.121 4.473 4.350 0.003 0.000 0.271 117 T C 0.607 175.378 174.700 0.118 0.000 1.005 117 T CA -0.849 61.341 62.100 0.151 0.000 0.902 117 T CB -0.446 68.522 68.868 0.167 0.000 1.102 117 T HN 0.383 nan 8.240 nan 0.000 0.548 118 N N 1.693 120.448 118.700 0.091 0.000 2.359 118 N HA -0.041 4.701 4.740 0.003 0.000 0.261 118 N C 1.072 176.632 175.510 0.084 0.000 1.267 118 N CA -0.154 52.940 53.050 0.074 0.000 0.864 118 N CB 0.845 39.365 38.487 0.055 0.000 1.063 118 N HN 0.238 nan 8.380 nan 0.000 0.474 119 L N 5.708 126.973 121.223 0.071 0.000 1.989 119 L HA -0.171 4.171 4.340 0.003 0.000 0.211 119 L C 1.604 178.511 176.870 0.060 0.000 1.071 119 L CA 1.927 56.802 54.840 0.057 0.000 0.749 119 L CB -0.856 41.232 42.059 0.047 0.000 0.890 119 L HN 0.669 nan 8.230 nan 0.000 0.431 120 N N -0.648 118.101 118.700 0.082 0.000 2.149 120 N HA -0.203 4.539 4.740 0.003 0.000 0.188 120 N C 1.305 176.874 175.510 0.099 0.000 1.019 120 N CA 1.309 54.413 53.050 0.090 0.000 0.857 120 N CB -0.141 38.394 38.487 0.081 0.000 0.997 120 N HN 0.438 nan 8.380 nan 0.000 0.426 121 D N 0.128 120.578 120.400 0.084 0.000 2.144 121 D HA -0.076 4.566 4.640 0.003 0.000 0.200 121 D C 2.029 178.439 176.300 0.184 0.000 0.978 121 D CA 0.576 54.637 54.000 0.101 0.000 0.833 121 D CB -0.353 40.479 40.800 0.055 0.000 0.961 121 D HN 0.036 nan 8.370 nan 0.000 0.470 122 V N 1.003 121.013 119.914 0.161 0.000 2.295 122 V HA -0.211 3.911 4.120 0.003 0.000 0.246 122 V C 2.593 178.716 176.094 0.049 0.000 1.049 122 V CA 1.167 63.592 62.300 0.208 0.000 1.024 122 V CB -0.460 31.438 31.823 0.125 0.000 0.648 122 V HN 0.212 nan 8.190 nan 0.000 0.447 123 L N -1.274 119.912 121.223 -0.062 0.000 2.083 123 L HA -0.208 4.134 4.340 0.003 0.000 0.209 123 L C 2.466 179.359 176.870 0.038 0.000 1.083 123 L CA 1.968 56.754 54.840 -0.091 0.000 0.752 123 L CB -0.712 41.344 42.059 -0.004 0.000 0.899 123 L HN 0.442 nan 8.230 nan 0.000 0.433 124 Y N 0.877 121.178 120.300 0.002 0.000 2.145 124 Y HA -0.282 4.270 4.550 0.004 0.000 0.286 124 Y C 2.534 178.441 175.900 0.012 0.000 1.145 124 Y CA 1.480 59.585 58.100 0.007 0.000 1.148 124 Y CB -0.217 38.247 38.460 0.008 0.000 0.981 124 Y HN 0.084 nan 8.280 nan 0.000 0.507 125 A N 0.697 123.641 122.820 0.205 0.000 1.908 125 A HA -0.204 4.118 4.320 0.003 0.000 0.218 125 A C 2.266 179.884 177.584 0.057 0.000 1.181 125 A CA 2.084 54.191 52.037 0.117 0.000 0.627 125 A CB -1.240 17.900 19.000 0.234 0.000 0.818 125 A HN 0.622 nan 8.150 nan 0.000 0.445 126 I N -0.263 120.385 120.570 0.130 0.000 2.264 126 I HA -0.248 3.924 4.170 0.003 0.000 0.248 126 I C 1.629 177.711 176.117 -0.059 0.000 1.111 126 I CA 1.561 62.903 61.300 0.070 0.000 1.382 126 I CB -0.323 37.648 38.000 -0.048 0.000 1.060 126 I HN 0.226 nan 8.210 nan 0.000 0.418 127 D N 0.417 120.732 120.400 -0.142 0.000 2.277 127 D HA -0.073 4.569 4.640 0.003 0.000 0.208 127 D C 1.126 177.239 176.300 -0.311 0.000 0.962 127 D CA 0.957 54.843 54.000 -0.191 0.000 0.865 127 D CB -0.171 40.523 40.800 -0.178 0.000 0.939 127 D HN 0.365 nan 8.370 nan 0.000 0.510 128 N N -0.313 118.127 118.700 -0.433 0.000 2.204 128 N HA 0.071 4.813 4.740 0.003 0.000 0.219 128 N C -0.442 174.736 175.510 -0.554 0.000 1.151 128 N CA -0.203 52.540 53.050 -0.511 0.000 0.867 128 N CB 0.648 38.728 38.487 -0.679 0.000 1.043 128 N HN 0.107 nan 8.380 nan 0.000 0.516 129 Q N -0.646 118.849 119.800 -0.509 0.000 2.212 129 Q HA 0.372 4.714 4.340 0.003 0.000 0.238 129 Q C -0.481 175.069 176.000 -0.749 0.000 0.955 129 Q CA 0.034 55.466 55.803 -0.618 0.000 0.906 129 Q CB 0.562 28.974 28.738 -0.544 0.000 1.215 129 Q HN 0.226 nan 8.270 nan 0.000 0.478 130 H N -0.612 118.221 119.070 -0.396 0.000 2.662 130 H HA 0.350 4.908 4.556 0.004 0.000 0.268 130 H C -0.079 175.218 175.328 -0.052 0.000 1.152 130 H CA -0.225 55.718 56.048 -0.174 0.000 1.072 130 H CB 0.140 29.842 29.762 -0.101 0.000 1.660 130 H HN 0.620 nan 8.280 nan 0.000 0.584 131 F N 0.346 120.093 119.950 -0.339 0.000 2.187 131 F HA 0.058 4.587 4.527 0.002 0.000 0.295 131 F C 0.399 176.110 175.800 -0.149 0.000 1.091 131 F CA 0.427 58.120 58.000 -0.512 0.000 1.308 131 F CB 0.564 38.832 39.000 -1.220 0.000 1.030 131 F HN 0.070 nan 8.300 nan 0.000 0.487 132 I N 0.217 120.851 120.570 0.106 0.000 2.686 132 I HA 0.150 4.322 4.170 0.003 0.000 0.295 132 I C -0.326 175.853 176.117 0.103 0.000 1.114 132 I CA -1.114 60.282 61.300 0.160 0.000 1.038 132 I CB 1.515 39.676 38.000 0.267 0.000 1.238 132 I HN -0.157 nan 8.210 nan 0.000 0.420 133 E N 7.080 127.341 120.200 0.101 0.000 2.606 133 E HA 0.002 4.354 4.350 0.003 0.000 0.248 133 E C -1.780 174.865 176.600 0.075 0.000 1.005 133 E CA -0.673 55.772 56.400 0.075 0.000 0.946 133 E CB 0.740 30.486 29.700 0.077 0.000 0.928 133 E HN 0.237 nan 8.360 nan 0.000 0.494 134 P HA -0.212 nan 4.420 nan 0.000 0.216 134 P C 0.474 177.816 177.300 0.070 0.000 1.150 134 P CA 1.573 64.694 63.100 0.036 0.000 0.843 134 P CB 0.208 31.897 31.700 -0.019 0.000 0.787 135 K N -0.748 119.693 120.400 0.067 0.000 2.097 135 K HA -0.076 4.245 4.320 0.003 0.000 0.206 135 K C 1.880 178.547 176.600 0.111 0.000 1.049 135 K CA 1.149 57.486 56.287 0.083 0.000 0.933 135 K CB -0.612 31.927 32.500 0.066 0.000 0.717 135 K HN 0.035 nan 8.250 nan 0.000 0.442 136 V N 1.676 121.658 119.914 0.113 0.000 2.379 136 V HA -0.198 3.924 4.120 0.003 0.000 0.245 136 V C 2.189 178.393 176.094 0.183 0.000 1.044 136 V CA 1.272 63.652 62.300 0.133 0.000 1.036 136 V CB -0.295 31.596 31.823 0.115 0.000 0.664 136 V HN 0.340 nan 8.190 nan 0.000 0.453 137 L N -0.073 121.266 121.223 0.192 0.000 2.046 137 L HA -0.223 4.119 4.340 0.003 0.000 0.208 137 L C 2.603 179.626 176.870 0.257 0.000 1.077 137 L CA 1.997 56.993 54.840 0.260 0.000 0.747 137 L CB -0.345 41.880 42.059 0.277 0.000 0.896 137 L HN 0.355 nan 8.230 nan 0.000 0.432 138 K N -0.883 119.628 120.400 0.185 0.000 2.057 138 K HA -0.200 4.122 4.320 0.003 0.000 0.207 138 K C 2.175 178.947 176.600 0.286 0.000 1.049 138 K CA 1.793 58.196 56.287 0.193 0.000 0.931 138 K CB -0.114 32.500 32.500 0.191 0.000 0.714 138 K HN 0.385 nan 8.250 nan 0.000 0.440 139 C N 0.330 119.778 119.300 0.246 0.000 2.425 139 C HA -0.103 4.359 4.460 0.003 0.000 0.277 139 C C 2.363 177.466 174.990 0.188 0.000 1.280 139 C CA 0.459 59.612 59.018 0.224 0.000 1.744 139 C CB -1.029 26.811 27.740 0.166 0.000 1.989 139 C HN 0.586 nan 8.230 nan 0.000 0.491 140 F N 0.931 120.911 119.950 0.051 0.000 2.102 140 F HA -0.131 4.398 4.527 0.004 0.000 0.298 140 F C 1.999 177.714 175.800 -0.142 0.000 1.105 140 F CA 1.792 59.772 58.000 -0.034 0.000 1.239 140 F CB -0.845 38.137 39.000 -0.031 0.000 0.991 140 F HN 0.274 nan 8.300 nan 0.000 0.474 141 F N -0.371 119.269 119.950 -0.517 0.000 2.134 141 F HA -0.174 4.355 4.527 0.003 0.000 0.299 141 F C 1.759 177.086 175.800 -0.789 0.000 1.097 141 F CA 1.984 59.410 58.000 -0.956 0.000 1.264 141 F CB -0.797 37.668 39.000 -0.891 0.000 1.001 141 F HN 0.032 nan 8.300 nan 0.000 0.479 142 W N 0.743 121.937 121.300 -0.178 0.000 2.436 142 W HA -0.094 4.567 4.660 0.002 0.000 0.284 142 W C 2.209 178.617 176.519 -0.184 0.000 1.225 142 W CA 0.634 57.884 57.345 -0.159 0.000 1.271 142 W CB -0.394 29.072 29.460 0.009 0.000 1.114 142 W HN -0.056 nan 8.180 nan 0.000 0.559 143 D N 0.017 120.394 120.400 -0.039 0.000 2.104 143 D HA -0.247 4.395 4.640 0.003 0.000 0.194 143 D C 2.001 178.135 176.300 -0.277 0.000 0.994 143 D CA 1.665 55.597 54.000 -0.114 0.000 0.830 143 D CB -0.750 39.974 40.800 -0.126 0.000 0.959 143 D HN 0.141 nan 8.370 nan 0.000 0.452 144 M N -0.636 118.616 119.600 -0.580 0.000 2.117 144 M HA -0.174 4.308 4.480 0.003 0.000 0.262 144 M C 2.060 178.039 176.300 -0.535 0.000 1.065 144 M CA 1.227 56.116 55.300 -0.685 0.000 1.114 144 M CB -0.156 31.762 32.600 -1.137 0.000 1.361 144 M HN -0.009 nan 8.290 nan 0.000 0.408 145 F N 0.177 119.711 119.950 -0.693 0.000 2.126 145 F HA -0.228 4.301 4.527 0.003 0.000 0.299 145 F C 1.760 177.446 175.800 -0.189 0.000 1.096 145 F CA 1.820 59.545 58.000 -0.457 0.000 1.255 145 F CB -0.283 38.482 39.000 -0.392 0.000 0.997 145 F HN -0.058 nan 8.300 nan 0.000 0.479 146 V N 0.217 120.119 119.914 -0.020 0.000 2.358 146 V HA -0.267 3.855 4.120 0.003 0.000 0.246 146 V C 2.696 178.655 176.094 -0.226 0.000 1.047 146 V CA 1.612 63.876 62.300 -0.059 0.000 1.035 146 V CB -1.461 30.393 31.823 0.052 0.000 0.658 146 V HN 0.470 nan 8.190 nan 0.000 0.452 147 A N 0.009 122.682 122.820 -0.245 0.000 1.883 147 A HA -0.279 4.043 4.320 0.003 0.000 0.217 147 A C 2.004 179.372 177.584 -0.360 0.000 1.186 147 A CA 2.146 54.019 52.037 -0.273 0.000 0.624 147 A CB -0.709 18.137 19.000 -0.257 0.000 0.822 147 A HN 0.520 nan 8.150 nan 0.000 0.444 148 D N -0.749 119.389 120.400 -0.437 0.000 2.218 148 D HA -0.082 4.560 4.640 0.003 0.000 0.204 148 D C 1.971 177.813 176.300 -0.764 0.000 0.976 148 D CA 1.669 55.373 54.000 -0.494 0.000 0.853 148 D CB -0.472 40.063 40.800 -0.442 0.000 0.939 148 D HN 0.431 nan 8.370 nan 0.000 0.481 149 T N 1.035 115.048 114.554 -0.901 0.000 2.737 149 T HA -0.126 4.226 4.350 0.003 0.000 0.265 149 T C 1.908 176.186 174.700 -0.704 0.000 1.038 149 T CA 0.469 61.870 62.100 -1.165 0.000 1.144 149 T CB -0.289 68.182 68.868 -0.662 0.000 0.866 149 T HN 0.055 nan 8.240 nan 0.000 0.434 150 L N 0.794 121.755 121.223 -0.436 0.000 2.083 150 L HA 0.079 4.421 4.340 0.003 0.000 0.209 150 L C 1.910 178.604 176.870 -0.294 0.000 1.083 150 L CA 1.674 56.338 54.840 -0.294 0.000 0.752 150 L CB -0.525 41.399 42.059 -0.226 0.000 0.899 150 L HN 0.252 nan 8.230 nan 0.000 0.433 151 L N -0.695 120.325 121.223 -0.339 0.000 2.509 151 L HA 0.266 4.608 4.340 0.003 0.000 0.222 151 L C 1.275 177.951 176.870 -0.323 0.000 1.123 151 L CA 0.449 55.121 54.840 -0.279 0.000 0.856 151 L CB -0.564 41.342 42.059 -0.255 0.000 0.985 151 L HN 0.494 nan 8.230 nan 0.000 0.456 152 G N 1.379 109.918 108.800 -0.436 0.000 2.256 152 G HA2 -0.296 3.666 3.960 0.003 0.000 0.272 152 G HA3 -0.296 3.666 3.960 0.003 0.000 0.272 152 G C -0.032 174.745 174.900 -0.204 0.000 1.076 152 G CA -0.013 44.861 45.100 -0.377 0.000 0.882 152 G HN 0.351 nan 8.290 nan 0.000 0.497 153 N N 0.380 118.955 118.700 -0.208 0.000 2.405 153 N HA 0.331 5.073 4.740 0.003 0.000 0.260 153 N C 1.274 176.797 175.510 0.022 0.000 1.152 153 N CA -0.636 52.309 53.050 -0.175 0.000 0.948 153 N CB -0.072 38.277 38.487 -0.229 0.000 1.111 153 N HN 0.483 nan 8.380 nan 0.000 0.485 154 F N 0.937 120.909 119.950 0.036 0.000 2.773 154 F HA 0.404 4.933 4.527 0.003 0.000 0.304 154 F C 0.235 176.061 175.800 0.044 0.000 1.129 154 F CA -0.628 57.408 58.000 0.060 0.000 1.378 154 F CB 0.255 39.297 39.000 0.070 0.000 1.095 154 F HN 0.214 nan 8.300 nan 0.000 0.565 155 D N 0.809 121.102 120.400 -0.180 0.000 3.256 155 D HA 0.117 4.759 4.640 0.003 0.000 0.332 155 D C -0.293 175.921 176.300 -0.143 0.000 1.327 155 D CA -0.172 53.782 54.000 -0.077 0.000 0.735 155 D CB 0.056 40.791 40.800 -0.109 0.000 1.280 155 D HN 0.050 nan 8.370 nan 0.000 0.572 156 R N 1.555 121.993 120.500 -0.103 0.000 4.164 156 R HA 0.120 4.462 4.340 0.003 0.000 0.195 156 R C 0.410 176.744 176.300 0.057 0.000 1.712 156 R CA -0.307 55.721 56.100 -0.119 0.000 1.457 156 R CB -0.890 29.300 30.300 -0.184 0.000 1.387 156 R HN 0.368 nan 8.270 nan 0.000 0.785 157 H N -0.464 118.678 119.070 0.119 0.000 2.581 157 H HA 0.147 4.705 4.556 0.003 0.000 0.369 157 H C -0.195 175.285 175.328 0.255 0.000 1.351 157 H CA -0.637 55.517 56.048 0.175 0.000 1.434 157 H CB 0.833 30.667 29.762 0.120 0.000 1.558 157 H HN 0.190 nan 8.280 nan 0.000 0.608 158 N N 0.374 119.377 118.700 0.506 0.000 2.520 158 N HA -0.068 4.674 4.740 0.003 0.000 0.185 158 N C 1.828 177.454 175.510 0.194 0.000 1.068 158 N CA 0.991 54.248 53.050 0.345 0.000 0.911 158 N CB -0.398 38.278 38.487 0.314 0.000 0.961 158 N HN 0.797 nan 8.380 nan 0.000 0.446 159 G N -0.083 109.024 108.800 0.511 0.000 2.880 159 G HA2 -0.081 3.881 3.960 0.003 0.000 0.209 159 G HA3 -0.081 3.881 3.960 0.003 0.000 0.209 159 G C 1.011 176.049 174.900 0.230 0.000 1.157 159 G CA -0.054 45.269 45.100 0.371 0.000 0.779 159 G HN 0.193 nan 8.290 nan 0.000 0.539 160 N N 0.641 119.322 118.700 -0.031 0.000 2.279 160 N HA 0.182 4.924 4.740 0.003 0.000 0.226 160 N C -0.466 174.760 175.510 -0.472 0.000 1.126 160 N CA -0.237 52.642 53.050 -0.286 0.000 0.846 160 N CB 0.299 38.512 38.487 -0.457 0.000 1.050 160 N HN 0.693 nan 8.380 nan 0.000 0.502 161 W N -1.656 119.439 121.300 -0.341 0.000 3.059 161 W HA 0.659 5.320 4.660 0.002 0.000 0.329 161 W C -0.256 176.325 176.519 0.103 0.000 1.246 161 W CA -0.879 56.303 57.345 -0.272 0.000 1.190 161 W CB 0.238 29.597 29.460 -0.168 0.000 1.423 161 W HN -0.069 nan 8.180 nan 0.000 0.571 162 G N 0.287 109.164 108.800 0.127 0.000 2.498 162 G HA2 0.520 4.482 3.960 0.003 0.000 0.181 162 G HA3 0.520 4.482 3.960 0.003 0.000 0.181 162 G C -2.456 172.168 174.900 -0.460 0.000 1.169 162 G CA -0.855 44.028 45.100 -0.361 0.000 0.992 162 G HN 0.500 nan 8.290 nan 0.000 0.490 163 F N -0.068 120.013 119.950 0.218 0.000 2.603 163 F HA 0.784 5.314 4.527 0.004 0.000 0.317 163 F C 0.013 175.906 175.800 0.156 0.000 1.066 163 F CA -0.899 57.209 58.000 0.181 0.000 0.941 163 F CB 2.185 41.341 39.000 0.261 0.000 1.291 163 F HN 0.257 nan 8.300 nan 0.000 0.472 164 L N 2.242 123.641 121.223 0.294 0.000 2.317 164 L HA 0.629 4.971 4.340 0.003 0.000 0.281 164 L C -0.367 176.591 176.870 0.147 0.000 1.024 164 L CA -0.748 54.208 54.840 0.193 0.000 0.810 164 L CB 2.026 44.113 42.059 0.046 0.000 1.240 164 L HN 0.606 nan 8.230 nan 0.000 0.427 165 R N 2.387 122.882 120.500 -0.007 0.000 2.480 165 R HA 0.631 4.973 4.340 0.003 0.000 0.306 165 R C -0.570 175.578 176.300 -0.254 0.000 0.958 165 R CA -0.600 55.230 56.100 -0.449 0.000 0.861 165 R CB 1.854 31.647 30.300 -0.845 0.000 1.171 165 R HN 0.757 nan 8.270 nan 0.000 0.445 166 A N 2.663 125.291 122.820 -0.319 0.000 2.546 166 A HA -0.003 4.319 4.320 0.003 0.000 0.243 166 A C 1.220 178.596 177.584 -0.347 0.000 1.063 166 A CA 0.502 52.274 52.037 -0.441 0.000 0.757 166 A CB 0.707 19.507 19.000 -0.334 0.000 0.991 166 A HN 0.926 nan 8.150 nan 0.000 0.503 167 S N 2.034 117.539 115.700 -0.325 0.000 2.402 167 S HA -0.128 4.344 4.470 0.003 0.000 0.229 167 S C 1.311 175.821 174.600 -0.150 0.000 1.021 167 S CA 1.889 59.967 58.200 -0.203 0.000 0.974 167 S CB -0.449 62.663 63.200 -0.147 0.000 0.800 167 S HN 0.845 nan 8.310 nan 0.000 0.484 168 N N -0.231 118.377 118.700 -0.154 0.000 2.220 168 N HA 0.226 4.968 4.740 0.003 0.000 0.195 168 N C -0.290 175.156 175.510 -0.107 0.000 1.123 168 N CA -0.168 52.818 53.050 -0.107 0.000 0.874 168 N CB 0.740 39.176 38.487 -0.084 0.000 0.995 168 N HN 0.130 nan 8.380 nan 0.000 0.498 169 S N 0.001 115.615 115.700 -0.144 0.000 2.632 169 S HA 0.215 4.687 4.470 0.003 0.000 0.289 169 S C 0.044 174.551 174.600 -0.155 0.000 1.115 169 S CA -0.708 57.419 58.200 -0.120 0.000 0.889 169 S CB 1.727 64.865 63.200 -0.103 0.000 1.116 169 S HN -0.009 nan 8.310 nan 0.000 0.486 170 K N 1.312 121.653 120.400 -0.099 0.000 2.505 170 K HA 0.093 4.415 4.320 0.003 0.000 0.192 170 K C -0.527 176.016 176.600 -0.094 0.000 1.025 170 K CA 0.287 56.524 56.287 -0.084 0.000 1.086 170 K CB -0.176 32.331 32.500 0.010 0.000 0.840 170 K HN 0.618 nan 8.250 nan 0.000 0.514 171 E N 0.811 120.934 120.200 -0.129 0.000 2.299 171 E HA 0.008 4.360 4.350 0.003 0.000 0.272 171 E C -1.096 175.410 176.600 -0.157 0.000 1.043 171 E CA 0.024 56.390 56.400 -0.057 0.000 0.895 171 E CB 0.359 30.051 29.700 -0.014 0.000 1.011 171 E HN 0.092 nan 8.360 nan 0.000 0.432 172 Y N 1.635 121.932 120.300 -0.006 0.000 2.387 172 Y HA 0.241 4.792 4.550 0.002 0.000 0.336 172 Y C 0.441 176.384 175.900 0.071 0.000 1.067 172 Y CA -0.460 57.632 58.100 -0.013 0.000 1.114 172 Y CB 1.644 40.024 38.460 -0.133 0.000 1.208 172 Y HN 0.414 nan 8.280 nan 0.000 0.458 173 Q N 1.976 121.927 119.800 0.251 0.000 2.458 173 Q HA 0.564 4.906 4.340 0.003 0.000 0.282 173 Q C -1.191 174.925 176.000 0.195 0.000 1.106 173 Q CA -1.120 54.780 55.803 0.163 0.000 0.814 173 Q CB 2.794 31.549 28.738 0.028 0.000 1.425 173 Q HN 0.556 nan 8.270 nan 0.000 0.437 174 I N 1.643 122.242 120.570 0.048 0.000 2.496 174 I HA 0.216 4.388 4.170 0.003 0.000 0.285 174 I C 0.316 176.290 176.117 -0.237 0.000 1.080 174 I CA -0.337 60.873 61.300 -0.151 0.000 1.404 174 I CB 0.835 38.548 38.000 -0.477 0.000 1.403 174 I HN 0.612 nan 8.210 nan 0.000 0.539 175 A N 8.621 131.307 122.820 -0.223 0.000 2.425 175 A HA 0.408 4.730 4.320 0.003 0.000 0.242 175 A C -2.260 175.112 177.584 -0.354 0.000 1.077 175 A CA -1.087 50.766 52.037 -0.306 0.000 0.781 175 A CB -0.429 18.497 19.000 -0.124 0.000 1.020 175 A HN 0.437 nan 8.150 nan 0.000 0.494 176 P HA 0.086 nan 4.420 nan 0.000 0.268 176 P C -0.249 177.025 177.300 -0.044 0.000 1.208 176 P CA 0.185 63.085 63.100 -0.334 0.000 0.777 176 P CB 0.250 31.657 31.700 -0.489 0.000 0.875 177 I N 2.709 123.317 120.570 0.064 0.000 2.710 177 I HA 0.037 4.209 4.170 0.003 0.000 0.286 177 I C 0.584 176.813 176.117 0.188 0.000 1.181 177 I CA 0.741 62.094 61.300 0.089 0.000 1.430 177 I CB -0.343 37.648 38.000 -0.014 0.000 1.367 177 I HN 0.342 nan 8.210 nan 0.000 0.577 178 F N 2.779 122.778 119.950 0.082 0.000 2.726 178 F HA 0.493 5.022 4.527 0.003 0.000 0.324 178 F C -0.184 175.642 175.800 0.043 0.000 1.140 178 F CA -1.462 56.605 58.000 0.112 0.000 0.964 178 F CB 0.664 39.825 39.000 0.268 0.000 1.399 178 F HN 0.364 nan 8.300 nan 0.000 0.491 179 D N 0.510 121.049 120.400 0.232 0.000 2.737 179 D HA -0.184 4.458 4.640 0.003 0.000 0.238 179 D C 0.027 176.274 176.300 -0.088 0.000 1.157 179 D CA 0.544 54.581 54.000 0.062 0.000 0.694 179 D CB -1.020 39.813 40.800 0.055 0.000 1.021 179 D HN 0.742 nan 8.370 nan 0.000 0.420 180 C N -0.082 119.182 119.300 -0.061 0.000 2.525 180 C HA 0.257 4.719 4.460 0.003 0.000 0.313 180 C C 2.365 177.298 174.990 -0.094 0.000 1.311 180 C CA 0.071 59.020 59.018 -0.114 0.000 1.725 180 C CB -0.532 27.149 27.740 -0.098 0.000 1.926 180 C HN 0.617 nan 8.230 nan 0.000 0.595 181 G N 0.455 109.214 108.800 -0.069 0.000 2.509 181 G HA2 -0.108 3.854 3.960 0.003 0.000 0.218 181 G HA3 -0.108 3.854 3.960 0.003 0.000 0.218 181 G C 1.346 176.190 174.900 -0.093 0.000 1.124 181 G CA 0.632 45.712 45.100 -0.034 0.000 0.776 181 G HN 0.550 nan 8.290 nan 0.000 0.547 182 S N -0.245 115.297 115.700 -0.264 0.000 2.618 182 S HA 0.258 4.730 4.470 0.003 0.000 0.242 182 S C 0.314 174.574 174.600 -0.567 0.000 0.972 182 S CA -0.608 57.228 58.200 -0.606 0.000 1.004 182 S CB -0.184 62.335 63.200 -1.136 0.000 0.778 182 S HN 0.334 nan 8.310 nan 0.000 0.459 183 C N 0.740 119.885 119.300 -0.258 0.000 2.358 183 C HA 0.540 5.002 4.460 0.003 0.000 0.354 183 C C 1.042 175.985 174.990 -0.079 0.000 1.183 183 C CA -0.904 57.996 59.018 -0.198 0.000 2.150 183 C CB 0.168 27.804 27.740 -0.173 0.000 2.361 183 C HN 0.672 nan 8.230 nan 0.000 0.535 184 L N 1.180 122.316 121.223 -0.145 0.000 3.730 184 L HA -0.203 4.139 4.340 0.003 0.000 0.410 184 L C -0.642 176.422 176.870 0.322 0.000 1.234 184 L CA 0.078 54.941 54.840 0.039 0.000 0.911 184 L CB -2.206 39.929 42.059 0.126 0.000 1.942 184 L HN 1.010 nan 8.230 nan 0.000 0.860 185 Y N -3.191 117.301 120.300 0.319 0.000 3.001 185 Y HA -0.201 4.351 4.550 0.003 0.000 0.187 185 Y C -0.658 175.422 175.900 0.300 0.000 1.462 185 Y CA 0.231 58.551 58.100 0.367 0.000 0.936 185 Y CB -1.555 37.194 38.460 0.482 0.000 1.337 185 Y HN 0.290 nan 8.280 nan 0.000 0.428 186 P HA -0.187 nan 4.420 nan 0.000 0.220 186 P C 0.691 178.117 177.300 0.211 0.000 1.148 186 P CA 1.736 65.008 63.100 0.288 0.000 0.803 186 P CB 0.288 32.148 31.700 0.265 0.000 0.782 187 Q N -0.137 119.790 119.800 0.211 0.000 2.403 187 Q HA 0.263 4.605 4.340 0.003 0.000 0.203 187 Q C 1.091 177.118 176.000 0.045 0.000 0.932 187 Q CA 0.198 56.067 55.803 0.111 0.000 0.945 187 Q CB -0.562 28.225 28.738 0.082 0.000 1.045 187 Q HN 0.111 nan 8.270 nan 0.000 0.511 188 A N 2.671 125.514 122.820 0.037 0.000 2.544 188 A HA 0.233 4.555 4.320 0.003 0.000 0.301 188 A C -0.342 177.089 177.584 -0.253 0.000 1.368 188 A CA -0.701 51.254 52.037 -0.137 0.000 1.045 188 A CB -0.581 18.233 19.000 -0.309 0.000 1.129 188 A HN 0.342 nan 8.150 nan 0.000 0.540 189 D N 1.482 121.774 120.400 -0.180 0.000 2.372 189 D HA 0.032 4.673 4.640 0.003 0.000 0.243 189 D C 0.248 176.410 176.300 -0.231 0.000 1.297 189 D CA -0.319 53.572 54.000 -0.183 0.000 0.958 189 D CB 0.424 41.162 40.800 -0.103 0.000 1.114 189 D HN 0.289 nan 8.370 nan 0.000 0.496 190 D N -0.899 119.394 120.400 -0.177 0.000 2.178 190 D HA -0.101 4.541 4.640 0.003 0.000 0.201 190 D C 2.008 178.235 176.300 -0.122 0.000 0.980 190 D CA 0.647 54.556 54.000 -0.152 0.000 0.842 190 D CB -0.165 40.579 40.800 -0.094 0.000 0.948 190 D HN 0.226 nan 8.370 nan 0.000 0.472 191 V N 0.276 120.130 119.914 -0.099 0.000 2.307 191 V HA -0.179 3.943 4.120 0.003 0.000 0.245 191 V C 2.606 178.650 176.094 -0.083 0.000 1.045 191 V CA 0.887 63.145 62.300 -0.070 0.000 1.024 191 V CB -0.373 31.421 31.823 -0.049 0.000 0.651 191 V HN 0.062 nan 8.190 nan 0.000 0.449 192 V N -0.809 119.035 119.914 -0.117 0.000 2.287 192 V HA -0.321 3.801 4.120 0.003 0.000 0.248 192 V C 2.574 178.547 176.094 -0.202 0.000 1.053 192 V CA 2.329 64.550 62.300 -0.132 0.000 1.027 192 V CB -0.754 30.983 31.823 -0.144 0.000 0.646 192 V HN 0.648 nan 8.190 nan 0.000 0.447 193 C N -0.710 118.376 119.300 -0.357 0.000 2.413 193 C HA -0.221 4.240 4.460 0.003 0.000 0.277 193 C C 2.877 177.844 174.990 -0.038 0.000 1.228 193 C CA 1.639 60.422 59.018 -0.392 0.000 1.731 193 C CB -0.941 26.563 27.740 -0.393 0.000 2.042 193 C HN 0.617 nan 8.230 nan 0.000 0.468 194 Q N 1.075 120.850 119.800 -0.041 0.000 2.079 194 Q HA -0.121 4.221 4.340 0.003 0.000 0.200 194 Q C 2.122 178.133 176.000 0.020 0.000 0.974 194 Q CA 1.679 57.487 55.803 0.009 0.000 0.840 194 Q CB -0.317 28.419 28.738 -0.003 0.000 0.898 194 Q HN 0.561 nan 8.270 nan 0.000 0.430 195 K N -0.941 119.461 120.400 0.002 0.000 2.074 195 K HA -0.140 4.182 4.320 0.003 0.000 0.209 195 K C 1.946 178.568 176.600 0.037 0.000 1.048 195 K CA 1.614 57.910 56.287 0.015 0.000 0.926 195 K CB -0.178 32.327 32.500 0.008 0.000 0.713 195 K HN 0.096 nan 8.250 nan 0.000 0.444 196 V N 1.541 121.492 119.914 0.062 0.000 2.358 196 V HA -0.204 3.918 4.120 0.003 0.000 0.246 196 V C 2.116 178.255 176.094 0.075 0.000 1.047 196 V CA 1.469 63.823 62.300 0.091 0.000 1.035 196 V CB -0.327 31.619 31.823 0.205 0.000 0.658 196 V HN 0.275 nan 8.190 nan 0.000 0.452 197 L N 0.741 122.024 121.223 0.100 0.000 2.201 197 L HA -0.072 4.270 4.340 0.003 0.000 0.212 197 L C 2.084 178.976 176.870 0.036 0.000 1.105 197 L CA 1.641 56.522 54.840 0.068 0.000 0.775 197 L CB -0.413 41.700 42.059 0.090 0.000 0.913 197 L HN 0.521 nan 8.230 nan 0.000 0.440 198 S N -1.941 113.779 115.700 0.033 0.000 2.575 198 S HA 0.127 4.599 4.470 0.003 0.000 0.237 198 S C 0.354 174.965 174.600 0.018 0.000 0.975 198 S CA -0.559 57.653 58.200 0.021 0.000 0.960 198 S CB -0.091 63.120 63.200 0.019 0.000 0.822 198 S HN 0.355 nan 8.310 nan 0.000 0.472 199 N N 0.942 119.654 118.700 0.020 0.000 2.747 199 N HA 0.285 5.027 4.740 0.003 0.000 0.262 199 N C 0.227 175.746 175.510 0.016 0.000 1.261 199 N CA -0.282 52.780 53.050 0.019 0.000 0.809 199 N CB 0.828 39.329 38.487 0.023 0.000 1.450 199 N HN 0.201 nan 8.380 nan 0.000 0.560 200 I N 0.877 121.454 120.570 0.011 0.000 2.423 200 I HA -0.238 3.934 4.170 0.003 0.000 0.254 200 I C 1.207 177.331 176.117 0.013 0.000 1.151 200 I CA 0.901 62.206 61.300 0.008 0.000 1.421 200 I CB 0.108 38.114 38.000 0.009 0.000 1.079 200 I HN 0.402 nan 8.210 nan 0.000 0.431 201 D N 0.767 121.179 120.400 0.020 0.000 2.117 201 D HA -0.147 4.495 4.640 0.003 0.000 0.198 201 D C 2.187 178.505 176.300 0.030 0.000 0.982 201 D CA 1.046 55.064 54.000 0.029 0.000 0.828 201 D CB -0.142 40.677 40.800 0.033 0.000 0.967 201 D HN 0.281 nan 8.370 nan 0.000 0.464 202 E N 0.299 120.517 120.200 0.031 0.000 2.150 202 E HA -0.110 4.242 4.350 0.003 0.000 0.193 202 E C 2.069 178.665 176.600 -0.006 0.000 0.985 202 E CA 0.083 56.507 56.400 0.039 0.000 0.814 202 E CB -0.109 29.622 29.700 0.052 0.000 0.752 202 E HN 0.233 nan 8.360 nan 0.000 0.466 203 L N 1.698 122.907 121.223 -0.022 0.000 2.007 203 L HA -0.117 4.225 4.340 0.003 0.000 0.205 203 L C 1.568 178.370 176.870 -0.113 0.000 1.073 203 L CA 1.803 56.598 54.840 -0.075 0.000 0.744 203 L CB -1.201 40.823 42.059 -0.059 0.000 0.898 203 L HN 0.072 nan 8.230 nan 0.000 0.435 204 N N -0.291 118.378 118.700 -0.053 0.000 2.205 204 N HA -0.165 4.577 4.740 0.003 0.000 0.186 204 N C 1.840 177.331 175.510 -0.032 0.000 1.015 204 N CA 1.169 54.212 53.050 -0.012 0.000 0.862 204 N CB -0.047 38.525 38.487 0.143 0.000 0.986 204 N HN 0.494 nan 8.380 nan 0.000 0.429 205 A N 1.504 124.285 122.820 -0.065 0.000 1.908 205 A HA -0.113 4.209 4.320 0.003 0.000 0.218 205 A C 1.919 179.164 177.584 -0.566 0.000 1.181 205 A CA 1.262 53.200 52.037 -0.165 0.000 0.627 205 A CB -0.289 18.682 19.000 -0.049 0.000 0.818 205 A HN 0.240 nan 8.150 nan 0.000 0.445 206 R N -1.017 119.171 120.500 -0.519 0.000 2.325 206 R HA 0.335 4.677 4.340 0.003 0.000 0.214 206 R C 0.805 176.973 176.300 -0.219 0.000 0.961 206 R CA 0.218 56.008 56.100 -0.517 0.000 1.086 206 R CB -0.111 30.030 30.300 -0.265 0.000 1.037 206 R HN 0.604 nan 8.270 nan 0.000 0.493 207 I N -2.144 118.251 120.570 -0.291 0.000 3.345 207 I HA -0.032 4.140 4.170 0.003 0.000 0.258 207 I C 0.974 176.919 176.117 -0.287 0.000 1.134 207 I CA 0.319 61.415 61.300 -0.340 0.000 1.457 207 I CB 0.094 37.708 38.000 -0.645 0.000 1.425 207 I HN 0.009 nan 8.210 nan 0.000 0.461 208 Y N 1.093 121.345 120.300 -0.080 0.000 2.397 208 Y HA 0.052 4.604 4.550 0.003 0.000 0.292 208 Y C 2.204 178.127 175.900 0.037 0.000 1.115 208 Y CA 0.623 58.699 58.100 -0.042 0.000 1.208 208 Y CB -0.338 38.040 38.460 -0.137 0.000 1.046 208 Y HN 0.170 nan 8.280 nan 0.000 0.552 209 N N -0.497 118.272 118.700 0.115 0.000 2.436 209 N HA 0.086 4.827 4.740 0.003 0.000 0.178 209 N C -0.308 175.378 175.510 0.294 0.000 1.026 209 N CA 0.714 53.880 53.050 0.193 0.000 0.880 209 N CB 0.279 38.915 38.487 0.248 0.000 1.061 209 N HN 0.318 nan 8.380 nan 0.000 0.434 210 F N -1.276 118.771 119.950 0.161 0.000 2.693 210 F HA 0.614 5.142 4.527 0.003 0.000 0.309 210 F C -3.017 172.913 175.800 0.217 0.000 1.129 210 F CA -2.487 55.608 58.000 0.159 0.000 0.948 210 F CB 0.761 39.824 39.000 0.105 0.000 1.315 210 F HN -0.261 nan 8.300 nan 0.000 0.447 211 P HA 0.112 nan 4.420 nan 0.000 0.269 211 P C -1.379 176.137 177.300 0.359 0.000 1.209 211 P CA 0.129 63.469 63.100 0.401 0.000 0.776 211 P CB 1.034 32.946 31.700 0.354 0.000 0.876 212 Q N 0.210 120.158 119.800 0.248 0.000 2.241 212 Q HA 0.395 4.736 4.340 0.003 0.000 0.262 212 Q C 0.211 176.131 176.000 -0.132 0.000 1.014 212 Q CA -0.872 54.949 55.803 0.029 0.000 0.885 212 Q CB 1.441 30.211 28.738 0.052 0.000 1.311 212 Q HN 0.409 nan 8.270 nan 0.000 0.461 213 S N 0.195 115.568 115.700 -0.545 0.000 2.579 213 S HA 0.045 4.517 4.470 0.003 0.000 0.275 213 S C 0.818 175.365 174.600 -0.088 0.000 1.345 213 S CA -0.309 57.647 58.200 -0.407 0.000 1.031 213 S CB 0.361 63.260 63.200 -0.501 0.000 0.892 213 S HN 0.590 nan 8.310 nan 0.000 0.529 214 I N 4.214 124.790 120.570 0.011 0.000 2.928 214 I HA 0.207 4.379 4.170 0.003 0.000 0.266 214 I C 0.379 176.536 176.117 0.067 0.000 1.234 214 I CA 0.595 61.941 61.300 0.078 0.000 1.483 214 I CB -0.209 37.874 38.000 0.137 0.000 1.097 214 I HN 0.599 nan 8.210 nan 0.000 0.455 215 L N 1.435 122.682 121.223 0.040 0.000 2.461 215 L HA 0.124 4.466 4.340 0.003 0.000 0.272 215 L C 0.272 177.155 176.870 0.020 0.000 1.197 215 L CA 0.364 55.233 54.840 0.048 0.000 0.836 215 L CB 0.062 42.142 42.059 0.034 0.000 1.105 215 L HN 0.000 nan 8.230 nan 0.000 0.477 216 K N 1.028 121.452 120.400 0.041 0.000 2.316 216 K HA 0.314 4.636 4.320 0.003 0.000 0.251 216 K C -0.987 175.643 176.600 0.051 0.000 0.934 216 K CA -0.968 55.345 56.287 0.042 0.000 0.802 216 K CB 1.759 34.289 32.500 0.051 0.000 1.171 216 K HN 0.586 nan 8.250 nan 0.000 0.426 217 D N 0.129 120.567 120.400 0.062 0.000 2.414 217 D HA 0.005 4.646 4.640 0.003 0.000 0.251 217 D C 0.145 176.485 176.300 0.066 0.000 1.252 217 D CA -0.226 53.823 54.000 0.082 0.000 0.999 217 D CB 0.488 41.350 40.800 0.103 0.000 1.093 217 D HN 0.316 nan 8.370 nan 0.000 0.515 218 D N -1.353 119.087 120.400 0.066 0.000 2.363 218 D HA -0.035 4.607 4.640 0.003 0.000 0.226 218 D C 0.332 176.656 176.300 0.040 0.000 1.020 218 D CA 0.287 54.316 54.000 0.048 0.000 0.892 218 D CB -0.220 40.607 40.800 0.045 0.000 0.900 218 D HN 0.288 nan 8.370 nan 0.000 0.531 219 N N 0.717 119.445 118.700 0.045 0.000 2.270 219 N HA -0.048 4.694 4.740 0.003 0.000 0.198 219 N C -0.125 175.407 175.510 0.037 0.000 1.117 219 N CA 0.144 53.217 53.050 0.039 0.000 0.845 219 N CB 0.684 39.196 38.487 0.042 0.000 0.980 219 N HN -0.011 nan 8.380 nan 0.000 0.486 220 D N 0.171 120.595 120.400 0.040 0.000 2.981 220 D HA -0.139 4.503 4.640 0.003 0.000 0.223 220 D C -0.803 175.521 176.300 0.040 0.000 1.151 220 D CA 0.944 54.967 54.000 0.037 0.000 0.827 220 D CB -0.490 40.328 40.800 0.030 0.000 1.101 220 D HN 0.050 nan 8.370 nan 0.000 0.426 221 K N 0.685 121.113 120.400 0.047 0.000 2.164 221 K HA 0.397 4.719 4.320 0.003 0.000 0.258 221 K C 0.472 177.101 176.600 0.049 0.000 0.951 221 K CA -0.694 55.622 56.287 0.049 0.000 0.844 221 K CB 1.141 33.674 32.500 0.056 0.000 1.099 221 K HN 0.082 nan 8.250 nan 0.000 0.435 222 K N 1.586 122.013 120.400 0.044 0.000 2.485 222 K HA 0.071 4.393 4.320 0.003 0.000 0.277 222 K C 0.300 176.914 176.600 0.024 0.000 0.990 222 K CA -0.182 56.123 56.287 0.030 0.000 0.994 222 K CB 0.327 32.847 32.500 0.033 0.000 0.906 222 K HN 0.301 nan 8.250 nan 0.000 0.488 223 I N 3.323 123.880 120.570 -0.021 0.000 2.452 223 I HA -0.038 4.134 4.170 0.003 0.000 0.287 223 I C 0.716 176.795 176.117 -0.064 0.000 1.079 223 I CA -0.068 61.217 61.300 -0.026 0.000 1.387 223 I CB 0.141 38.064 38.000 -0.129 0.000 1.404 223 I HN 0.601 nan 8.210 nan 0.000 0.522 224 N N 5.533 124.277 118.700 0.074 0.000 2.458 224 N HA 0.005 4.747 4.740 0.003 0.000 0.270 224 N C 0.569 176.205 175.510 0.209 0.000 1.102 224 N CA -0.097 53.029 53.050 0.126 0.000 0.967 224 N CB 0.881 39.493 38.487 0.209 0.000 1.078 224 N HN 0.306 nan 8.380 nan 0.000 0.471 225 Y N 3.428 123.865 120.300 0.229 0.000 2.114 225 Y HA -0.245 4.307 4.550 0.003 0.000 0.284 225 Y C 2.007 178.073 175.900 0.277 0.000 1.143 225 Y CA 1.531 59.759 58.100 0.214 0.000 1.135 225 Y CB -0.812 37.690 38.460 0.070 0.000 0.980 225 Y HN 0.690 nan 8.280 nan 0.000 0.499 226 Y N 1.196 121.704 120.300 0.347 0.000 2.114 226 Y HA -0.272 4.280 4.550 0.003 0.000 0.284 226 Y C 2.094 178.154 175.900 0.265 0.000 1.143 226 Y CA 2.025 60.298 58.100 0.288 0.000 1.135 226 Y CB -0.535 38.123 38.460 0.331 0.000 0.980 226 Y HN 0.102 nan 8.280 nan 0.000 0.499 227 D N -0.246 120.326 120.400 0.287 0.000 2.104 227 D HA -0.241 4.400 4.640 0.003 0.000 0.194 227 D C 2.040 178.391 176.300 0.085 0.000 0.994 227 D CA 1.769 55.855 54.000 0.145 0.000 0.830 227 D CB -0.916 40.017 40.800 0.222 0.000 0.959 227 D HN 0.448 nan 8.370 nan 0.000 0.452 228 F N 0.663 120.664 119.950 0.085 0.000 2.113 228 F HA -0.106 4.423 4.527 0.003 0.000 0.297 228 F C 2.144 177.983 175.800 0.065 0.000 1.103 228 F CA 0.741 58.797 58.000 0.093 0.000 1.248 228 F CB -0.131 38.983 39.000 0.189 0.000 0.999 228 F HN -0.117 nan 8.300 nan 0.000 0.475 229 L N 0.215 121.638 121.223 0.334 0.000 2.217 229 L HA -0.092 4.250 4.340 0.003 0.000 0.211 229 L C 2.431 179.266 176.870 -0.058 0.000 1.107 229 L CA 2.119 57.094 54.840 0.226 0.000 0.783 229 L CB -0.859 41.392 42.059 0.320 0.000 0.919 229 L HN 0.399 nan 8.230 nan 0.000 0.442 230 T N -4.902 109.537 114.554 -0.192 0.000 3.100 230 T HA 0.008 4.360 4.350 0.003 0.000 0.253 230 T C 1.446 176.012 174.700 -0.224 0.000 1.118 230 T CA 0.612 62.554 62.100 -0.263 0.000 1.058 230 T CB 0.056 68.623 68.868 -0.501 0.000 0.953 230 T HN 0.463 nan 8.240 nan 0.000 0.515 231 Q N 0.346 120.001 119.800 -0.241 0.000 2.211 231 Q HA 0.229 4.571 4.340 0.003 0.000 0.242 231 Q C 0.663 176.478 176.000 -0.308 0.000 0.825 231 Q CA -0.110 55.559 55.803 -0.223 0.000 0.951 231 Q CB 0.898 29.540 28.738 -0.160 0.000 1.130 231 Q HN 0.406 nan 8.270 nan 0.000 0.496 232 T N 1.039 115.297 114.554 -0.492 0.000 2.940 232 T HA 0.030 4.382 4.350 0.003 0.000 0.309 232 T C 0.646 175.118 174.700 -0.380 0.000 1.056 232 T CA 0.175 61.893 62.100 -0.637 0.000 1.137 232 T CB 0.309 68.538 68.868 -1.064 0.000 0.976 232 T HN 0.128 nan 8.240 nan 0.000 0.547 233 N N 3.647 122.163 118.700 -0.306 0.000 2.238 233 N HA 0.043 4.785 4.740 0.003 0.000 0.222 233 N C -0.072 175.308 175.510 -0.216 0.000 1.133 233 N CA -0.174 52.747 53.050 -0.216 0.000 0.854 233 N CB 0.004 38.401 38.487 -0.150 0.000 1.041 233 N HN 0.553 nan 8.380 nan 0.000 0.510 234 N N 1.901 120.425 118.700 -0.293 0.000 2.405 234 N HA -0.015 4.727 4.740 0.003 0.000 0.260 234 N C 1.032 176.339 175.510 -0.338 0.000 1.152 234 N CA 0.207 53.079 53.050 -0.297 0.000 0.948 234 N CB 1.011 39.279 38.487 -0.365 0.000 1.111 234 N HN 0.092 nan 8.380 nan 0.000 0.485 235 K N 3.347 123.606 120.400 -0.236 0.000 2.147 235 K HA -0.121 4.201 4.320 0.003 0.000 0.205 235 K C 0.491 176.946 176.600 -0.242 0.000 1.049 235 K CA 1.252 57.419 56.287 -0.200 0.000 0.936 235 K CB 0.257 32.684 32.500 -0.122 0.000 0.722 235 K HN 0.519 nan 8.250 nan 0.000 0.446 236 D N 0.503 120.714 120.400 -0.314 0.000 2.117 236 D HA -0.189 4.453 4.640 0.003 0.000 0.197 236 D C 2.028 177.963 176.300 -0.609 0.000 0.987 236 D CA 1.112 54.905 54.000 -0.345 0.000 0.829 236 D CB -0.603 40.045 40.800 -0.253 0.000 0.961 236 D HN 0.320 nan 8.370 nan 0.000 0.460 237 C N 0.837 119.446 119.300 -1.151 0.000 2.432 237 C HA -0.088 4.374 4.460 0.003 0.000 0.277 237 C C 2.900 177.701 174.990 -0.315 0.000 1.249 237 C CA 0.402 58.850 59.018 -0.949 0.000 1.725 237 C CB -1.247 25.762 27.740 -1.219 0.000 2.028 237 C HN 0.263 nan 8.230 nan 0.000 0.477 238 L N 0.618 121.667 121.223 -0.290 0.000 2.056 238 L HA -0.094 4.248 4.340 0.003 0.000 0.207 238 L C 2.417 179.240 176.870 -0.079 0.000 1.078 238 L CA 1.796 56.547 54.840 -0.149 0.000 0.749 238 L CB -0.811 41.150 42.059 -0.164 0.000 0.901 238 L HN 0.322 nan 8.230 nan 0.000 0.433 239 D N 0.398 120.743 120.400 -0.091 0.000 2.123 239 D HA -0.179 4.463 4.640 0.003 0.000 0.196 239 D C 2.249 178.561 176.300 0.019 0.000 0.992 239 D CA 1.547 55.529 54.000 -0.030 0.000 0.833 239 D CB -0.112 40.670 40.800 -0.029 0.000 0.954 239 D HN 0.311 nan 8.370 nan 0.000 0.455 240 A N 0.928 123.765 122.820 0.029 0.000 1.908 240 A HA -0.144 4.178 4.320 0.003 0.000 0.218 240 A C 2.295 179.936 177.584 0.093 0.000 1.181 240 A CA 0.909 53.000 52.037 0.090 0.000 0.627 240 A CB -0.843 18.264 19.000 0.179 0.000 0.818 240 A HN 0.262 nan 8.150 nan 0.000 0.445 241 L N -0.606 120.676 121.223 0.097 0.000 2.012 241 L HA -0.189 4.153 4.340 0.003 0.000 0.210 241 L C 2.546 179.525 176.870 0.182 0.000 1.073 241 L CA 1.642 56.565 54.840 0.137 0.000 0.748 241 L CB -0.356 41.781 42.059 0.130 0.000 0.891 241 L HN 0.441 nan 8.230 nan 0.000 0.431 242 L N -0.788 120.526 121.223 0.152 0.000 2.079 242 L HA -0.253 4.089 4.340 0.003 0.000 0.210 242 L C 2.810 179.771 176.870 0.151 0.000 1.081 242 L CA 1.246 56.195 54.840 0.183 0.000 0.752 242 L CB -0.525 41.583 42.059 0.083 0.000 0.896 242 L HN 0.236 nan 8.230 nan 0.000 0.433 243 R N -0.057 120.503 120.500 0.099 0.000 2.066 243 R HA -0.112 4.230 4.340 0.003 0.000 0.232 243 R C 2.253 178.590 176.300 0.061 0.000 1.131 243 R CA 1.489 57.632 56.100 0.072 0.000 0.955 243 R CB -0.327 30.007 30.300 0.057 0.000 0.851 243 R HN 0.309 nan 8.270 nan 0.000 0.432 244 I N -0.768 119.837 120.570 0.058 0.000 2.584 244 I HA -0.195 3.977 4.170 0.003 0.000 0.255 244 I C 2.027 178.135 176.117 -0.015 0.000 1.145 244 I CA 0.508 61.814 61.300 0.010 0.000 1.462 244 I CB -0.235 37.760 38.000 -0.008 0.000 1.102 244 I HN 0.092 nan 8.210 nan 0.000 0.433 245 Y N 2.854 123.090 120.300 -0.107 0.000 2.040 245 Y HA -0.270 4.282 4.550 0.003 0.000 0.275 245 Y C -0.586 175.203 175.900 -0.184 0.000 1.171 245 Y CA 2.319 60.278 58.100 -0.235 0.000 1.123 245 Y CB -1.694 36.414 38.460 -0.587 0.000 0.963 245 Y HN 0.137 nan 8.280 nan 0.000 0.493 246 P HA -0.116 nan 4.420 nan 0.000 0.223 246 P C 0.837 178.063 177.300 -0.123 0.000 1.144 246 P CA 1.840 64.910 63.100 -0.050 0.000 0.783 246 P CB -0.035 31.695 31.700 0.049 0.000 0.771 247 R N -1.073 119.353 120.500 -0.122 0.000 2.297 247 R HA 0.171 4.513 4.340 0.003 0.000 0.197 247 R C 0.667 176.871 176.300 -0.159 0.000 0.943 247 R CA -0.037 55.996 56.100 -0.113 0.000 1.038 247 R CB -0.349 29.906 30.300 -0.075 0.000 0.957 247 R HN 0.215 nan 8.270 nan 0.000 0.484 248 I N 2.042 122.461 120.570 -0.252 0.000 2.494 248 I HA -0.042 4.130 4.170 0.003 0.000 0.289 248 I C -0.136 175.838 176.117 -0.237 0.000 1.106 248 I CA 0.171 61.308 61.300 -0.272 0.000 1.369 248 I CB 0.307 38.073 38.000 -0.390 0.000 1.410 248 I HN -0.051 nan 8.210 nan 0.000 0.523 249 D N 8.070 128.371 120.400 -0.163 0.000 2.464 249 D HA 0.201 4.843 4.640 0.003 0.000 0.243 249 D C 0.790 177.030 176.300 -0.101 0.000 1.104 249 D CA -0.512 53.418 54.000 -0.117 0.000 0.883 249 D CB 1.029 41.781 40.800 -0.081 0.000 1.050 249 D HN 0.316 nan 8.370 nan 0.000 0.524 250 M N 2.104 121.651 119.600 -0.088 0.000 2.229 250 M HA -0.107 4.375 4.480 0.003 0.000 0.264 250 M C 1.319 177.652 176.300 0.055 0.000 1.063 250 M CA 0.768 56.029 55.300 -0.064 0.000 1.114 250 M CB -0.756 31.849 32.600 0.008 0.000 1.387 250 M HN 0.373 nan 8.290 nan 0.000 0.420 251 N N 0.876 119.617 118.700 0.068 0.000 2.084 251 N HA -0.182 4.560 4.740 0.003 0.000 0.190 251 N C 1.707 177.254 175.510 0.061 0.000 1.030 251 N CA 1.246 54.351 53.050 0.092 0.000 0.849 251 N CB -0.445 38.065 38.487 0.038 0.000 1.012 251 N HN 0.227 nan 8.380 nan 0.000 0.423 252 K N 1.721 122.126 120.400 0.008 0.000 2.063 252 K HA 0.035 4.357 4.320 0.003 0.000 0.208 252 K C 1.991 178.578 176.600 -0.022 0.000 1.048 252 K CA 0.897 57.180 56.287 -0.006 0.000 0.928 252 K CB -0.567 31.918 32.500 -0.026 0.000 0.713 252 K HN 0.182 nan 8.250 nan 0.000 0.442 253 I N -0.174 120.349 120.570 -0.077 0.000 2.179 253 I HA -0.286 3.886 4.170 0.003 0.000 0.242 253 I C 1.917 177.955 176.117 -0.131 0.000 1.088 253 I CA 1.633 62.843 61.300 -0.149 0.000 1.357 253 I CB -0.352 37.497 38.000 -0.253 0.000 1.051 253 I HN 0.325 nan 8.210 nan 0.000 0.409 254 H N -0.822 118.279 119.070 0.051 0.000 2.423 254 H HA -0.142 4.416 4.556 0.003 0.000 0.297 254 H C 2.519 177.939 175.328 0.153 0.000 1.075 254 H CA 1.554 57.701 56.048 0.166 0.000 1.342 254 H CB 0.008 29.861 29.762 0.152 0.000 1.395 254 H HN 0.201 nan 8.280 nan 0.000 0.530 255 S N 0.137 115.937 115.700 0.167 0.000 2.368 255 S HA -0.122 4.350 4.470 0.003 0.000 0.225 255 S C 2.106 176.745 174.600 0.064 0.000 1.030 255 S CA 0.960 59.221 58.200 0.103 0.000 0.999 255 S CB -0.184 63.051 63.200 0.058 0.000 0.844 255 S HN 0.257 nan 8.310 nan 0.000 0.459 256 I N 1.798 122.385 120.570 0.028 0.000 2.163 256 I HA -0.177 3.995 4.170 0.003 0.000 0.243 256 I C 2.296 178.418 176.117 0.008 0.000 1.085 256 I CA 1.372 62.671 61.300 -0.003 0.000 1.347 256 I CB -1.349 36.630 38.000 -0.035 0.000 1.044 256 I HN 0.386 nan 8.210 nan 0.000 0.408 257 I N 0.619 121.178 120.570 -0.018 0.000 2.142 257 I HA -0.303 3.869 4.170 0.003 0.000 0.240 257 I C 2.203 178.292 176.117 -0.047 0.000 1.078 257 I CA 1.437 62.673 61.300 -0.105 0.000 1.343 257 I CB -0.473 37.314 38.000 -0.355 0.000 1.046 257 I HN 0.179 nan 8.210 nan 0.000 0.405 258 D N 0.779 121.226 120.400 0.078 0.000 2.182 258 D HA -0.147 4.495 4.640 0.003 0.000 0.201 258 D C 1.424 177.749 176.300 0.042 0.000 0.986 258 D CA 1.142 55.207 54.000 0.108 0.000 0.847 258 D CB -0.342 40.549 40.800 0.152 0.000 0.942 258 D HN 0.342 nan 8.370 nan 0.000 0.467 259 N N 0.108 118.828 118.700 0.033 0.000 2.268 259 N HA 0.000 4.742 4.740 0.003 0.000 0.204 259 N C -0.367 175.147 175.510 0.006 0.000 1.124 259 N CA 0.167 53.224 53.050 0.011 0.000 0.838 259 N CB 0.699 39.194 38.487 0.014 0.000 0.994 259 N HN -0.007 nan 8.380 nan 0.000 0.489 260 T N 3.642 118.211 114.554 0.026 0.000 2.761 260 T HA 0.202 4.554 4.350 0.003 0.000 0.296 260 T C -2.303 172.372 174.700 -0.043 0.000 0.934 260 T CA -1.009 61.117 62.100 0.045 0.000 1.091 260 T CB 1.536 70.482 68.868 0.130 0.000 0.896 260 T HN 0.099 nan 8.240 nan 0.000 0.515 261 P HA 0.215 nan 4.420 nan 0.000 0.271 261 P C 0.082 177.308 177.300 -0.124 0.000 1.216 261 P CA -0.210 62.640 63.100 -0.416 0.000 0.776 261 P CB 0.227 31.412 31.700 -0.860 0.000 0.881 262 F N -2.958 117.065 119.950 0.121 0.000 2.502 262 F HA -0.213 4.316 4.527 0.003 0.000 0.480 262 F C 0.888 176.789 175.800 0.168 0.000 0.543 262 F CA 0.331 58.439 58.000 0.180 0.000 1.350 262 F CB -1.982 37.188 39.000 0.283 0.000 1.999 262 F HN 0.273 nan 8.300 nan 0.000 0.267 263 M N 2.313 122.027 119.600 0.191 0.000 2.228 263 M HA 0.356 4.838 4.480 0.003 0.000 0.351 263 M C 0.871 177.133 176.300 -0.064 0.000 1.233 263 M CA 0.306 55.492 55.300 -0.190 0.000 1.129 263 M CB 0.798 33.192 32.600 -0.343 0.000 1.604 263 M HN 0.289 nan 8.290 nan 0.000 0.457 264 S N 3.501 119.167 115.700 -0.057 0.000 2.593 264 S HA 0.113 4.585 4.470 0.003 0.000 0.269 264 S C 0.783 175.394 174.600 0.019 0.000 1.334 264 S CA -0.588 57.617 58.200 0.008 0.000 1.015 264 S CB 0.939 64.147 63.200 0.013 0.000 0.912 264 S HN 0.792 nan 8.310 nan 0.000 0.541 265 E N 0.488 120.707 120.200 0.031 0.000 2.110 265 E HA -0.107 4.245 4.350 0.003 0.000 0.193 265 E C 1.686 178.326 176.600 0.067 0.000 0.988 265 E CA 0.825 57.252 56.400 0.045 0.000 0.804 265 E CB -0.459 29.265 29.700 0.040 0.000 0.745 265 E HN 0.753 nan 8.360 nan 0.000 0.458 266 I N 0.399 121.007 120.570 0.063 0.000 2.394 266 I HA -0.205 3.967 4.170 0.003 0.000 0.251 266 I C 2.237 178.439 176.117 0.143 0.000 1.136 266 I CA 1.491 62.838 61.300 0.079 0.000 1.425 266 I CB -0.367 37.654 38.000 0.034 0.000 1.079 266 I HN 0.162 nan 8.210 nan 0.000 0.425 267 H N 0.404 119.462 119.070 -0.019 0.000 2.363 267 H HA -0.110 4.448 4.556 0.003 0.000 0.301 267 H C 2.106 177.457 175.328 0.038 0.000 1.074 267 H CA 1.106 57.141 56.048 -0.021 0.000 1.354 267 H CB 0.270 29.937 29.762 -0.158 0.000 1.397 267 H HN 0.262 nan 8.280 nan 0.000 0.516 268 K N 0.560 120.957 120.400 -0.004 0.000 2.002 268 K HA -0.203 4.119 4.320 0.003 0.000 0.209 268 K C 2.204 178.817 176.600 0.022 0.000 1.048 268 K CA 1.569 57.790 56.287 -0.111 0.000 0.930 268 K CB -0.166 32.312 32.500 -0.037 0.000 0.714 268 K HN 0.415 nan 8.250 nan 0.000 0.438 269 E N 0.491 120.795 120.200 0.172 0.000 2.070 269 E HA -0.247 4.105 4.350 0.003 0.000 0.197 269 E C 1.918 178.632 176.600 0.190 0.000 1.004 269 E CA 1.341 57.873 56.400 0.219 0.000 0.805 269 E CB -0.163 29.628 29.700 0.151 0.000 0.744 269 E HN 0.272 nan 8.360 nan 0.000 0.451 270 F N 1.081 121.059 119.950 0.046 0.000 2.102 270 F HA -0.175 4.354 4.527 0.003 0.000 0.298 270 F C 1.894 177.700 175.800 0.011 0.000 1.105 270 F CA 1.450 59.464 58.000 0.023 0.000 1.239 270 F CB -0.164 38.862 39.000 0.043 0.000 0.991 270 F HN 0.003 nan 8.300 nan 0.000 0.474 271 L N -0.691 120.527 121.223 -0.009 0.000 2.093 271 L HA -0.212 4.130 4.340 0.003 0.000 0.208 271 L C 2.456 179.247 176.870 -0.132 0.000 1.085 271 L CA 1.571 56.323 54.840 -0.148 0.000 0.755 271 L CB -1.122 40.857 42.059 -0.133 0.000 0.904 271 L HN 0.208 nan 8.230 nan 0.000 0.435 272 H N -0.774 118.302 119.070 0.011 0.000 2.319 272 H HA -0.173 4.385 4.556 0.003 0.000 0.299 272 H C 2.355 177.720 175.328 0.062 0.000 1.092 272 H CA 1.987 58.114 56.048 0.133 0.000 1.302 272 H CB -0.019 29.798 29.762 0.091 0.000 1.373 272 H HN 0.221 nan 8.280 nan 0.000 0.497 273 T N 0.615 115.210 114.554 0.068 0.000 2.777 273 T HA -0.135 4.217 4.350 0.003 0.000 0.266 273 T C 1.962 176.578 174.700 -0.140 0.000 1.040 273 T CA 1.133 63.208 62.100 -0.043 0.000 1.141 273 T CB -0.033 68.784 68.868 -0.086 0.000 0.868 273 T HN 0.198 nan 8.240 nan 0.000 0.444 274 M N 0.637 120.053 119.600 -0.305 0.000 2.175 274 M HA 0.135 4.617 4.480 0.003 0.000 0.264 274 M C 2.252 178.465 176.300 -0.145 0.000 1.063 274 M CA 1.110 56.213 55.300 -0.328 0.000 1.119 274 M CB -1.416 30.826 32.600 -0.597 0.000 1.377 274 M HN 0.223 nan 8.290 nan 0.000 0.415 275 L N 0.083 121.240 121.223 -0.109 0.000 2.017 275 L HA -0.235 4.107 4.340 0.003 0.000 0.208 275 L C 2.158 178.991 176.870 -0.061 0.000 1.073 275 L CA 1.173 55.955 54.840 -0.098 0.000 0.745 275 L CB -0.606 41.358 42.059 -0.158 0.000 0.894 275 L HN 0.234 nan 8.230 nan 0.000 0.432 276 D N -0.353 120.060 120.400 0.022 0.000 2.123 276 D HA -0.185 4.457 4.640 0.003 0.000 0.196 276 D C 2.194 178.487 176.300 -0.012 0.000 0.992 276 D CA 1.132 55.160 54.000 0.047 0.000 0.833 276 D CB -0.011 40.842 40.800 0.088 0.000 0.954 276 D HN 0.328 nan 8.370 nan 0.000 0.455 277 E N 0.430 120.599 120.200 -0.050 0.000 2.107 277 E HA -0.052 4.300 4.350 0.003 0.000 0.191 277 E C 2.258 178.803 176.600 -0.092 0.000 0.982 277 E CA 0.356 56.709 56.400 -0.078 0.000 0.809 277 E CB -0.071 29.556 29.700 -0.121 0.000 0.756 277 E HN 0.349 nan 8.360 nan 0.000 0.459 278 R N 1.017 121.460 120.500 -0.095 0.000 2.081 278 R HA -0.133 4.208 4.340 0.003 0.000 0.235 278 R C 2.358 178.625 176.300 -0.056 0.000 1.131 278 R CA 1.382 57.427 56.100 -0.092 0.000 0.960 278 R CB -0.224 30.014 30.300 -0.103 0.000 0.856 278 R HN -0.065 nan 8.270 nan 0.000 0.436 279 K N 1.257 121.627 120.400 -0.049 0.000 2.002 279 K HA -0.131 4.191 4.320 0.003 0.000 0.209 279 K C 2.146 178.768 176.600 0.037 0.000 1.048 279 K CA 2.310 58.586 56.287 -0.019 0.000 0.930 279 K CB -0.341 32.136 32.500 -0.038 0.000 0.714 279 K HN 0.171 nan 8.250 nan 0.000 0.438 280 S N -0.149 115.569 115.700 0.030 0.000 2.371 280 S HA -0.062 4.410 4.470 0.003 0.000 0.224 280 S C 1.906 176.555 174.600 0.081 0.000 1.029 280 S CA 0.939 59.175 58.200 0.060 0.000 0.978 280 S CB -0.263 62.963 63.200 0.043 0.000 0.833 280 S HN 0.330 nan 8.310 nan 0.000 0.466 281 K N 0.178 120.605 120.400 0.045 0.000 2.243 281 K HA 0.233 4.555 4.320 0.003 0.000 0.201 281 K C 1.652 178.382 176.600 0.217 0.000 1.051 281 K CA 0.842 57.175 56.287 0.076 0.000 0.970 281 K CB -0.024 32.407 32.500 -0.116 0.000 0.755 281 K HN 0.406 nan 8.250 nan 0.000 0.465 282 I N 0.094 120.763 120.570 0.166 0.000 3.196 282 I HA -0.070 4.102 4.170 0.003 0.000 0.248 282 I C 2.086 178.303 176.117 0.167 0.000 1.105 282 I CA 0.334 61.783 61.300 0.249 0.000 1.482 282 I CB -0.603 37.486 38.000 0.148 0.000 1.400 282 I HN -0.043 nan 8.210 nan 0.000 0.464 283 I N 1.785 122.423 120.570 0.113 0.000 2.142 283 I HA -0.259 3.913 4.170 0.003 0.000 0.240 283 I C 2.239 178.471 176.117 0.192 0.000 1.078 283 I CA 1.799 63.179 61.300 0.134 0.000 1.343 283 I CB -1.267 36.794 38.000 0.101 0.000 1.046 283 I HN 0.220 nan 8.210 nan 0.000 0.405 284 D N 0.782 121.301 120.400 0.198 0.000 2.097 284 D HA -0.117 4.525 4.640 0.003 0.000 0.195 284 D C 2.452 178.829 176.300 0.127 0.000 0.989 284 D CA 0.958 55.075 54.000 0.196 0.000 0.827 284 D CB -0.310 40.598 40.800 0.179 0.000 0.966 284 D HN 0.101 nan 8.370 nan 0.000 0.456 285 V N 1.420 121.417 119.914 0.138 0.000 2.255 285 V HA -0.264 3.858 4.120 0.003 0.000 0.247 285 V C 2.522 178.647 176.094 0.051 0.000 1.051 285 V CA 1.989 64.359 62.300 0.117 0.000 1.018 285 V CB -0.893 31.063 31.823 0.222 0.000 0.641 285 V HN 0.206 nan 8.190 nan 0.000 0.445 286 A N -0.647 122.204 122.820 0.052 0.000 1.933 286 A HA -0.290 4.032 4.320 0.003 0.000 0.218 286 A C 2.105 179.686 177.584 -0.005 0.000 1.175 286 A CA 2.270 54.308 52.037 0.002 0.000 0.628 286 A CB -0.806 18.212 19.000 0.031 0.000 0.814 286 A HN 0.787 nan 8.150 nan 0.000 0.444 287 H N -0.443 118.572 119.070 -0.091 0.000 2.395 287 H HA -0.041 4.517 4.556 0.003 0.000 0.299 287 H C 2.077 177.278 175.328 -0.212 0.000 1.070 287 H CA 2.117 58.045 56.048 -0.200 0.000 1.356 287 H CB -0.314 29.193 29.762 -0.425 0.000 1.401 287 H HN 0.344 nan 8.280 nan 0.000 0.524 288 T N 0.535 114.967 114.554 -0.203 0.000 2.665 288 T HA -0.226 4.126 4.350 0.003 0.000 0.268 288 T C 2.024 176.602 174.700 -0.203 0.000 1.035 288 T CA 1.760 63.736 62.100 -0.206 0.000 1.151 288 T CB -0.239 68.582 68.868 -0.079 0.000 0.862 288 T HN 0.391 nan 8.240 nan 0.000 0.438 289 R N 0.945 121.356 120.500 -0.148 0.000 2.075 289 R HA -0.008 4.333 4.340 0.003 0.000 0.232 289 R C 2.616 178.815 176.300 -0.168 0.000 1.126 289 R CA 1.406 57.426 56.100 -0.133 0.000 0.963 289 R CB -0.512 29.724 30.300 -0.107 0.000 0.858 289 R HN 0.349 nan 8.270 nan 0.000 0.435 290 A N 1.739 124.439 122.820 -0.200 0.000 1.883 290 A HA -0.171 4.151 4.320 0.003 0.000 0.217 290 A C 2.143 179.584 177.584 -0.238 0.000 1.186 290 A CA 1.516 53.431 52.037 -0.203 0.000 0.624 290 A CB -0.562 18.330 19.000 -0.179 0.000 0.822 290 A HN 0.339 nan 8.150 nan 0.000 0.444 291 I N 0.168 120.521 120.570 -0.362 0.000 2.194 291 I HA -0.212 3.959 4.170 0.003 0.000 0.246 291 I C 2.372 178.380 176.117 -0.183 0.000 1.093 291 I CA 1.559 62.676 61.300 -0.305 0.000 1.355 291 I CB -1.380 36.390 38.000 -0.384 0.000 1.046 291 I HN 0.373 nan 8.210 nan 0.000 0.413 292 E N 0.437 120.539 120.200 -0.163 0.000 2.150 292 E HA -0.108 4.244 4.350 0.003 0.000 0.193 292 E C 2.418 178.959 176.600 -0.098 0.000 0.985 292 E CA 0.782 57.114 56.400 -0.113 0.000 0.814 292 E CB -0.155 29.487 29.700 -0.098 0.000 0.752 292 E HN 0.490 nan 8.360 nan 0.000 0.466 293 L N 0.249 121.406 121.223 -0.110 0.000 2.179 293 L HA -0.043 4.299 4.340 0.003 0.000 0.208 293 L C 2.544 179.362 176.870 -0.087 0.000 1.096 293 L CA 0.692 55.475 54.840 -0.095 0.000 0.779 293 L CB -0.243 41.753 42.059 -0.105 0.000 0.922 293 L HN 0.040 nan 8.230 nan 0.000 0.443 294 S N -0.316 115.326 115.700 -0.096 0.000 2.423 294 S HA 0.012 4.484 4.470 0.003 0.000 0.231 294 S C 1.059 175.620 174.600 -0.064 0.000 1.014 294 S CA 0.445 58.597 58.200 -0.079 0.000 0.965 294 S CB -0.099 63.049 63.200 -0.085 0.000 0.785 294 S HN 0.120 nan 8.310 nan 0.000 0.495 295 L N 0.000 121.183 121.223 -0.067 0.000 2.949 295 L HA 0.000 4.342 4.340 0.003 0.000 0.249 295 L CA 0.000 54.808 54.840 -0.053 0.000 0.813 295 L CB 0.000 42.026 42.059 -0.055 0.000 0.961 295 L HN 0.000 nan 8.230 nan 0.000 0.502