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 3doc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAVRVAINGF GRIGRNILRA IVESGRTDIQ VVAINDLGPV ETNAHLLRYD DATA SEQUENCE SVHGRFPKEV EVAGDTIDVG YGPIKVHAVR NPAELPWKEE NVDIALECTG DATA SEQUENCE IFTSRDKAAL HLEAGAKRVI VSAPADGADL TVVYGVNNDK LTKDHLVISN DATA SEQUENCE ASCTTNCLAP VAQVLNDTIG IEKGFMTTIH SYTGDQPTLD TMHKDLYRAR DATA SEQUENCE AAALSMIPTS TGAAKAVGLV LPELKGKLDG VAIRVPTPNV SVVDLTFIAK DATA SEQUENCE RETTVEEVNN AIREAANGRL KGILGYTDEK LVSHDFNHDS HSSVFHTDQT DATA SEQUENCE KVMDGTMVRI LSWYDNEWGF SSRMSDTAVA LGKLI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.265 176.300 -0.058 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.046 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.043 0.000 1.302 2 A N 1.792 124.568 122.820 -0.073 0.000 2.498 2 A HA 0.381 4.716 4.320 0.025 0.000 0.239 2 A C 0.312 177.842 177.584 -0.089 0.000 1.068 2 A CA 0.025 52.009 52.037 -0.088 0.000 0.766 2 A CB 0.172 19.103 19.000 -0.115 0.000 1.003 2 A HN 0.308 nan 8.150 nan 0.000 0.497 3 V N 3.743 123.603 119.914 -0.090 0.000 2.599 3 V HA 0.133 4.267 4.120 0.025 0.000 0.300 3 V C 0.600 176.629 176.094 -0.108 0.000 1.034 3 V CA 0.159 62.404 62.300 -0.092 0.000 1.115 3 V CB 0.058 31.827 31.823 -0.090 0.000 0.934 3 V HN 0.863 nan 8.190 nan 0.000 0.485 4 R N 5.945 126.380 120.500 -0.108 0.000 2.196 4 R HA 0.524 4.879 4.340 0.025 0.000 0.340 4 R C -0.553 175.653 176.300 -0.156 0.000 1.043 4 R CA -0.426 55.601 56.100 -0.121 0.000 0.883 4 R CB 1.155 31.393 30.300 -0.102 0.000 1.078 4 R HN 0.692 nan 8.270 nan 0.000 0.462 5 V N -0.411 119.407 119.914 -0.159 0.000 2.667 5 V HA 0.895 5.030 4.120 0.025 0.000 0.308 5 V C -0.126 175.824 176.094 -0.240 0.000 1.048 5 V CA -0.996 61.182 62.300 -0.204 0.000 0.928 5 V CB 1.781 33.503 31.823 -0.168 0.000 1.004 5 V HN 0.779 nan 8.190 nan 0.000 0.444 6 A N 5.025 127.620 122.820 -0.376 0.000 2.304 6 A HA 0.851 5.185 4.320 0.025 0.000 0.323 6 A C -0.477 176.977 177.584 -0.217 0.000 1.195 6 A CA -0.732 51.061 52.037 -0.406 0.000 0.826 6 A CB 0.694 19.093 19.000 -1.003 0.000 1.184 6 A HN 0.929 nan 8.150 nan 0.000 0.496 7 I N 2.614 123.154 120.570 -0.050 0.000 2.304 7 I HA 0.146 4.331 4.170 0.025 0.000 0.291 7 I C -0.050 176.162 176.117 0.158 0.000 1.018 7 I CA -0.337 60.999 61.300 0.060 0.000 1.260 7 I CB 1.078 39.167 38.000 0.148 0.000 1.390 7 I HN 0.610 nan 8.210 nan 0.000 0.475 8 N N 5.080 123.882 118.700 0.171 0.000 2.419 8 N HA 0.514 5.269 4.740 0.025 0.000 0.264 8 N C -0.164 175.503 175.510 0.262 0.000 1.031 8 N CA 0.334 53.542 53.050 0.265 0.000 0.951 8 N CB 1.217 39.908 38.487 0.339 0.000 1.101 8 N HN 0.799 nan 8.380 nan 0.000 0.488 9 G N 2.942 111.906 108.800 0.273 0.000 3.421 9 G HA2 -0.232 3.743 3.960 0.025 0.000 0.656 9 G HA3 -0.232 3.743 3.960 0.025 0.000 0.656 9 G C -0.451 174.630 174.900 0.301 0.000 1.007 9 G CA -0.644 44.615 45.100 0.264 0.000 0.811 9 G HN 0.530 nan 8.290 nan 0.000 0.433 10 F N 3.877 123.890 119.950 0.104 0.000 2.916 10 F HA 0.492 5.034 4.527 0.025 0.000 0.294 10 F C 1.425 177.270 175.800 0.076 0.000 1.189 10 F CA -0.275 57.773 58.000 0.080 0.000 1.369 10 F CB -0.078 38.964 39.000 0.070 0.000 0.961 10 F HN 0.699 nan 8.300 nan 0.000 0.508 11 G N 0.721 109.572 108.800 0.085 0.000 2.631 11 G HA2 0.043 4.018 3.960 0.025 0.000 0.271 11 G HA3 0.043 4.018 3.960 0.025 0.000 0.271 11 G C 1.104 175.961 174.900 -0.072 0.000 1.302 11 G CA -0.539 44.573 45.100 0.019 0.000 1.002 11 G HN 0.365 nan 8.290 nan 0.000 0.519 12 R N -0.776 119.708 120.500 -0.028 0.000 2.112 12 R HA -0.205 4.150 4.340 0.025 0.000 0.242 12 R C 2.474 178.767 176.300 -0.012 0.000 1.137 12 R CA 1.675 57.763 56.100 -0.021 0.000 0.944 12 R CB -0.804 29.529 30.300 0.055 0.000 0.857 12 R HN 0.484 nan 8.270 nan 0.000 0.435 13 I N 1.093 121.688 120.570 0.043 0.000 2.118 13 I HA -0.207 3.978 4.170 0.025 0.000 0.241 13 I C 2.324 178.465 176.117 0.040 0.000 1.070 13 I CA 2.182 63.530 61.300 0.080 0.000 1.327 13 I CB -0.700 37.389 38.000 0.150 0.000 1.034 13 I HN 0.227 nan 8.210 nan 0.000 0.405 14 G N 0.233 109.053 108.800 0.034 0.000 2.446 14 G HA2 -0.268 3.707 3.960 0.025 0.000 0.217 14 G HA3 -0.268 3.707 3.960 0.025 0.000 0.217 14 G C 1.795 176.656 174.900 -0.064 0.000 1.168 14 G CA 0.920 46.056 45.100 0.059 0.000 0.771 14 G HN 0.412 nan 8.290 nan 0.000 0.551 15 R N 0.170 120.425 120.500 -0.409 0.000 2.096 15 R HA -0.038 4.317 4.340 0.025 0.000 0.235 15 R C 2.295 178.477 176.300 -0.196 0.000 1.127 15 R CA 1.208 56.953 56.100 -0.592 0.000 0.968 15 R CB -0.362 29.464 30.300 -0.789 0.000 0.861 15 R HN 0.271 nan 8.270 nan 0.000 0.440 16 N N 0.952 119.589 118.700 -0.104 0.000 2.270 16 N HA -0.053 4.702 4.740 0.025 0.000 0.181 16 N C 1.909 177.346 175.510 -0.121 0.000 1.016 16 N CA 0.875 53.908 53.050 -0.028 0.000 0.870 16 N CB -0.074 38.433 38.487 0.033 0.000 0.979 16 N HN 0.209 nan 8.380 nan 0.000 0.431 17 I N 1.234 121.740 120.570 -0.106 0.000 2.118 17 I HA -0.289 3.895 4.170 0.025 0.000 0.241 17 I C 2.433 178.500 176.117 -0.084 0.000 1.070 17 I CA 1.005 62.225 61.300 -0.133 0.000 1.327 17 I CB -0.311 37.645 38.000 -0.074 0.000 1.034 17 I HN 0.136 nan 8.210 nan 0.000 0.405 18 L N 0.658 121.890 121.223 0.014 0.000 1.990 18 L HA -0.284 4.071 4.340 0.025 0.000 0.213 18 L C 2.954 179.891 176.870 0.111 0.000 1.072 18 L CA 1.867 56.758 54.840 0.085 0.000 0.755 18 L CB -0.380 41.775 42.059 0.161 0.000 0.889 18 L HN 0.258 nan 8.230 nan 0.000 0.432 19 R N -0.580 119.983 120.500 0.106 0.000 2.096 19 R HA -0.153 4.202 4.340 0.025 0.000 0.235 19 R C 2.256 178.743 176.300 0.312 0.000 1.127 19 R CA 1.296 57.591 56.100 0.325 0.000 0.968 19 R CB -0.480 30.038 30.300 0.363 0.000 0.861 19 R HN 0.447 nan 8.270 nan 0.000 0.440 20 A N 1.237 124.019 122.820 -0.064 0.000 1.933 20 A HA -0.127 4.207 4.320 0.025 0.000 0.218 20 A C 2.149 179.660 177.584 -0.121 0.000 1.175 20 A CA 1.149 52.968 52.037 -0.362 0.000 0.628 20 A CB -0.410 17.997 19.000 -0.988 0.000 0.814 20 A HN 0.171 nan 8.150 nan 0.000 0.444 21 I N -0.737 119.794 120.570 -0.066 0.000 2.179 21 I HA -0.211 3.973 4.170 0.025 0.000 0.242 21 I C 2.387 178.541 176.117 0.062 0.000 1.088 21 I CA 1.139 62.426 61.300 -0.021 0.000 1.357 21 I CB -0.266 37.728 38.000 -0.009 0.000 1.051 21 I HN 0.157 nan 8.210 nan 0.000 0.409 22 V N 0.565 120.571 119.914 0.153 0.000 2.295 22 V HA -0.282 3.853 4.120 0.025 0.000 0.246 22 V C 2.330 178.507 176.094 0.138 0.000 1.049 22 V CA 1.974 64.388 62.300 0.189 0.000 1.024 22 V CB -0.604 31.404 31.823 0.309 0.000 0.648 22 V HN 0.429 nan 8.190 nan 0.000 0.447 23 E N 0.434 120.748 120.200 0.189 0.000 2.150 23 E HA -0.164 4.201 4.350 0.025 0.000 0.193 23 E C 2.267 178.944 176.600 0.128 0.000 0.985 23 E CA 1.459 57.965 56.400 0.177 0.000 0.814 23 E CB -0.191 29.709 29.700 0.332 0.000 0.752 23 E HN 0.734 nan 8.360 nan 0.000 0.466 24 S N -0.656 115.103 115.700 0.098 0.000 2.489 24 S HA 0.046 4.531 4.470 0.025 0.000 0.228 24 S C 1.783 176.399 174.600 0.027 0.000 0.995 24 S CA 0.611 58.841 58.200 0.051 0.000 0.934 24 S CB 0.151 63.346 63.200 -0.008 0.000 0.771 24 S HN 0.374 nan 8.310 nan 0.000 0.522 25 G N 2.130 110.949 108.800 0.032 0.000 2.189 25 G HA2 -0.373 3.602 3.960 0.025 0.000 0.267 25 G HA3 -0.373 3.602 3.960 0.025 0.000 0.267 25 G C 0.174 175.071 174.900 -0.005 0.000 0.975 25 G CA 0.304 45.414 45.100 0.017 0.000 0.644 25 G HN 0.960 nan 8.290 nan 0.000 0.537 26 R N -0.882 119.605 120.500 -0.022 0.000 2.811 26 R HA 0.572 4.927 4.340 0.025 0.000 0.265 26 R C 0.666 176.932 176.300 -0.057 0.000 1.026 26 R CA 0.756 56.828 56.100 -0.047 0.000 1.142 26 R CB 0.283 30.540 30.300 -0.072 0.000 1.027 26 R HN 0.033 nan 8.270 nan 0.000 0.465 27 T N -0.592 113.922 114.554 -0.066 0.000 3.058 27 T HA 0.005 4.370 4.350 0.025 0.000 0.278 27 T C 0.014 174.662 174.700 -0.087 0.000 0.974 27 T CA 0.111 62.166 62.100 -0.075 0.000 0.893 27 T CB 0.130 68.966 68.868 -0.054 0.000 1.138 27 T HN 0.815 nan 8.240 nan 0.000 0.529 28 D N 0.680 121.028 120.400 -0.086 0.000 2.339 28 D HA 0.216 4.870 4.640 0.025 0.000 0.217 28 D C 0.565 176.804 176.300 -0.101 0.000 1.050 28 D CA -0.046 53.902 54.000 -0.086 0.000 0.856 28 D CB 0.656 41.410 40.800 -0.077 0.000 0.922 28 D HN 0.467 nan 8.370 nan 0.000 0.518 29 I N -1.083 119.417 120.570 -0.118 0.000 2.913 29 I HA 0.362 4.547 4.170 0.025 0.000 0.302 29 I C -2.161 173.865 176.117 -0.151 0.000 1.246 29 I CA -0.759 60.465 61.300 -0.127 0.000 1.010 29 I CB 2.489 40.412 38.000 -0.128 0.000 1.259 29 I HN -0.171 nan 8.210 nan 0.000 0.434 30 Q N 5.240 124.947 119.800 -0.155 0.000 2.268 30 Q HA 0.435 4.789 4.340 0.025 0.000 0.266 30 Q C -2.008 173.925 176.000 -0.111 0.000 1.006 30 Q CA -0.735 54.950 55.803 -0.197 0.000 0.824 30 Q CB 2.652 31.212 28.738 -0.297 0.000 1.306 30 Q HN 0.589 nan 8.270 nan 0.000 0.424 31 V N 4.712 124.615 119.914 -0.017 0.000 2.427 31 V HA 0.088 4.223 4.120 0.025 0.000 0.268 31 V C 0.953 177.096 176.094 0.082 0.000 1.046 31 V CA 0.145 62.467 62.300 0.036 0.000 0.970 31 V CB 0.867 32.752 31.823 0.105 0.000 1.001 31 V HN 0.727 nan 8.190 nan 0.000 0.476 32 V N 1.892 121.809 119.914 0.005 0.000 3.528 32 V HA 0.807 4.942 4.120 0.025 0.000 0.294 32 V C 0.506 176.626 176.094 0.043 0.000 1.404 32 V CA 0.561 62.882 62.300 0.035 0.000 1.065 32 V CB 0.072 31.889 31.823 -0.010 0.000 0.904 32 V HN 0.898 nan 8.190 nan 0.000 0.435 33 A N 0.103 122.929 122.820 0.011 0.000 2.605 33 A HA 0.860 5.195 4.320 0.025 0.000 0.294 33 A C -1.417 176.214 177.584 0.079 0.000 1.062 33 A CA -0.501 51.593 52.037 0.095 0.000 0.682 33 A CB 1.614 20.687 19.000 0.122 0.000 1.278 33 A HN 0.288 nan 8.150 nan 0.000 0.410 34 I N 1.131 121.801 120.570 0.166 0.000 2.619 34 I HA 0.411 4.596 4.170 0.025 0.000 0.292 34 I C -0.688 175.579 176.117 0.250 0.000 1.100 34 I CA -0.583 60.776 61.300 0.099 0.000 1.043 34 I CB 2.648 40.527 38.000 -0.202 0.000 1.239 34 I HN 0.697 nan 8.210 nan 0.000 0.420 35 N N 4.161 123.016 118.700 0.258 0.000 2.346 35 N HA 0.515 5.270 4.740 0.025 0.000 0.289 35 N C -1.892 173.731 175.510 0.189 0.000 1.027 35 N CA -0.327 52.865 53.050 0.236 0.000 0.864 35 N CB 1.639 40.268 38.487 0.236 0.000 1.370 35 N HN 0.611 nan 8.380 nan 0.000 0.481 36 D N 2.980 123.471 120.400 0.152 0.000 2.706 36 D HA 0.150 4.805 4.640 0.025 0.000 0.227 36 D C -0.210 176.159 176.300 0.116 0.000 1.233 36 D CA -0.323 53.769 54.000 0.154 0.000 0.768 36 D CB 1.247 42.157 40.800 0.183 0.000 1.490 36 D HN 0.470 nan 8.370 nan 0.000 0.458 37 L N 1.254 122.545 121.223 0.113 0.000 2.529 37 L HA 0.315 4.670 4.340 0.025 0.000 0.223 37 L C 1.628 178.542 176.870 0.074 0.000 1.113 37 L CA 0.078 54.969 54.840 0.085 0.000 0.861 37 L CB 0.019 42.126 42.059 0.079 0.000 1.012 37 L HN 0.251 nan 8.230 nan 0.000 0.461 38 G N 0.368 109.220 108.800 0.087 0.000 2.580 38 G HA2 0.412 4.386 3.960 0.025 0.000 0.278 38 G HA3 0.412 4.386 3.960 0.025 0.000 0.278 38 G C -2.510 172.432 174.900 0.071 0.000 1.212 38 G CA -0.873 44.275 45.100 0.079 0.000 0.939 38 G HN -0.096 nan 8.290 nan 0.000 0.513 39 P HA 0.168 nan 4.420 nan 0.000 0.271 39 P C 1.142 178.476 177.300 0.056 0.000 1.220 39 P CA -0.537 62.593 63.100 0.049 0.000 0.768 39 P CB 1.365 33.090 31.700 0.042 0.000 0.848 40 V N 2.409 122.343 119.914 0.035 0.000 2.453 40 V HA -0.251 3.884 4.120 0.025 0.000 0.252 40 V C 2.218 178.342 176.094 0.051 0.000 1.068 40 V CA 2.004 64.319 62.300 0.025 0.000 1.070 40 V CB -0.962 30.858 31.823 -0.004 0.000 0.664 40 V HN 0.564 nan 8.190 nan 0.000 0.461 41 E N 0.038 120.270 120.200 0.054 0.000 2.107 41 E HA -0.124 4.241 4.350 0.025 0.000 0.191 41 E C 2.305 178.973 176.600 0.113 0.000 0.982 41 E CA 1.479 57.922 56.400 0.072 0.000 0.809 41 E CB -0.311 29.419 29.700 0.049 0.000 0.756 41 E HN 0.623 nan 8.360 nan 0.000 0.459 42 T N 0.923 115.540 114.554 0.105 0.000 2.708 42 T HA -0.108 4.257 4.350 0.025 0.000 0.266 42 T C 1.500 176.321 174.700 0.202 0.000 1.037 42 T CA 1.222 63.406 62.100 0.140 0.000 1.146 42 T CB -0.295 68.636 68.868 0.106 0.000 0.865 42 T HN 0.138 nan 8.240 nan 0.000 0.435 43 N N 1.400 120.217 118.700 0.196 0.000 2.205 43 N HA -0.021 4.734 4.740 0.025 0.000 0.186 43 N C 2.009 177.691 175.510 0.287 0.000 1.015 43 N CA 1.241 54.467 53.050 0.292 0.000 0.862 43 N CB -0.396 38.273 38.487 0.305 0.000 0.986 43 N HN 0.455 nan 8.380 nan 0.000 0.429 44 A N -0.018 122.920 122.820 0.195 0.000 1.930 44 A HA -0.133 4.202 4.320 0.025 0.000 0.215 44 A C 2.048 179.732 177.584 0.166 0.000 1.176 44 A CA 1.412 53.542 52.037 0.156 0.000 0.632 44 A CB -0.781 18.285 19.000 0.110 0.000 0.819 44 A HN 0.415 nan 8.150 nan 0.000 0.445 45 H N 0.116 119.260 119.070 0.124 0.000 2.353 45 H HA -0.026 4.544 4.556 0.024 0.000 0.300 45 H C 1.678 177.111 175.328 0.174 0.000 1.090 45 H CA 2.003 58.154 56.048 0.172 0.000 1.327 45 H CB -0.264 29.596 29.762 0.163 0.000 1.383 45 H HN 0.352 nan 8.280 nan 0.000 0.508 46 L N -0.453 120.847 121.223 0.127 0.000 2.191 46 L HA -0.128 4.227 4.340 0.025 0.000 0.212 46 L C 2.379 179.211 176.870 -0.064 0.000 1.103 46 L CA 0.715 55.575 54.840 0.033 0.000 0.769 46 L CB -0.295 41.803 42.059 0.065 0.000 0.908 46 L HN 0.312 nan 8.230 nan 0.000 0.438 47 L N -0.286 120.898 121.223 -0.064 0.000 2.072 47 L HA -0.131 4.223 4.340 0.025 0.000 0.205 47 L C 2.738 179.449 176.870 -0.265 0.000 1.079 47 L CA 1.520 56.237 54.840 -0.204 0.000 0.752 47 L CB -0.297 41.684 42.059 -0.130 0.000 0.906 47 L HN 0.054 nan 8.230 nan 0.000 0.436 48 R N -1.649 118.720 120.500 -0.217 0.000 2.096 48 R HA -0.103 4.252 4.340 0.025 0.000 0.235 48 R C -0.222 175.686 176.300 -0.653 0.000 1.127 48 R CA 1.114 56.973 56.100 -0.402 0.000 0.968 48 R CB -0.204 29.773 30.300 -0.539 0.000 0.861 48 R HN 0.258 nan 8.270 nan 0.000 0.440 49 Y N -0.008 120.218 120.300 -0.125 0.000 2.376 49 Y HA 0.283 4.847 4.550 0.024 0.000 0.326 49 Y C -1.021 174.837 175.900 -0.070 0.000 0.970 49 Y CA -1.418 56.608 58.100 -0.123 0.000 1.248 49 Y CB 1.282 39.601 38.460 -0.234 0.000 1.117 49 Y HN -0.132 nan 8.280 nan 0.000 0.476 50 D N 0.546 121.007 120.400 0.102 0.000 2.308 50 D HA 0.260 4.914 4.640 0.025 0.000 0.242 50 D C 0.663 177.008 176.300 0.075 0.000 1.059 50 D CA -0.299 53.758 54.000 0.094 0.000 0.830 50 D CB 1.338 42.216 40.800 0.130 0.000 1.161 50 D HN 0.449 nan 8.370 nan 0.000 0.494 51 S N 1.525 117.260 115.700 0.059 0.000 2.555 51 S HA -0.055 4.430 4.470 0.025 0.000 0.230 51 S C 1.308 175.900 174.600 -0.014 0.000 0.978 51 S CA 0.163 58.382 58.200 0.032 0.000 0.934 51 S CB 0.208 63.432 63.200 0.041 0.000 0.766 51 S HN 0.351 nan 8.310 nan 0.000 0.533 52 V N 0.752 120.629 119.914 -0.061 0.000 2.911 52 V HA 0.113 4.247 4.120 0.025 0.000 0.237 52 V C 1.877 177.758 176.094 -0.355 0.000 1.156 52 V CA 0.592 62.763 62.300 -0.215 0.000 1.180 52 V CB -0.300 31.332 31.823 -0.319 0.000 0.932 52 V HN 0.529 nan 8.190 nan 0.000 0.483 53 H N 0.353 119.400 119.070 -0.038 0.000 2.553 53 H HA 0.395 4.966 4.556 0.025 0.000 0.265 53 H C 1.307 176.528 175.328 -0.179 0.000 0.964 53 H CA 0.965 56.933 56.048 -0.133 0.000 1.156 53 H CB 0.411 30.145 29.762 -0.047 0.000 1.411 53 H HN 0.499 nan 8.280 nan 0.000 0.558 54 G N 1.498 110.294 108.800 -0.005 0.000 2.632 54 G HA2 -0.270 3.705 3.960 0.025 0.000 0.224 54 G HA3 -0.270 3.705 3.960 0.025 0.000 0.224 54 G C -0.448 174.472 174.900 0.032 0.000 1.341 54 G CA -0.699 44.396 45.100 -0.009 0.000 0.880 54 G HN 0.335 nan 8.290 nan 0.000 0.566 55 R N -0.725 119.788 120.500 0.022 0.000 2.389 55 R HA 0.417 4.771 4.340 0.025 0.000 0.295 55 R C 0.283 176.601 176.300 0.031 0.000 1.075 55 R CA -0.369 55.740 56.100 0.014 0.000 1.005 55 R CB 0.364 30.676 30.300 0.019 0.000 0.987 55 R HN 0.455 nan 8.270 nan 0.000 0.452 56 F N 5.994 125.864 119.950 -0.134 0.000 2.538 56 F HA 0.171 4.713 4.527 0.025 0.000 0.371 56 F C -1.455 174.300 175.800 -0.075 0.000 1.087 56 F CA -2.218 55.733 58.000 -0.081 0.000 1.250 56 F CB 0.910 39.855 39.000 -0.091 0.000 1.110 56 F HN 0.471 nan 8.300 nan 0.000 0.570 57 P HA 0.130 nan 4.420 nan 0.000 0.258 57 P C -0.920 176.136 177.300 -0.406 0.000 1.416 57 P CA 0.402 63.287 63.100 -0.357 0.000 0.927 57 P CB 0.198 31.755 31.700 -0.239 0.000 1.444 58 K N -0.162 119.876 120.400 -0.603 0.000 2.480 58 K HA 0.312 4.646 4.320 0.025 0.000 0.258 58 K C -0.306 176.208 176.600 -0.145 0.000 0.990 58 K CA -0.840 55.236 56.287 -0.351 0.000 0.857 58 K CB 2.272 34.550 32.500 -0.370 0.000 1.384 58 K HN -0.156 nan 8.250 nan 0.000 0.446 59 E N 0.914 121.080 120.200 -0.057 0.000 2.398 59 E HA 0.111 4.475 4.350 0.025 0.000 0.263 59 E C -1.154 175.484 176.600 0.064 0.000 1.046 59 E CA -0.131 56.272 56.400 0.005 0.000 0.908 59 E CB 0.852 30.549 29.700 -0.004 0.000 0.963 59 E HN 0.124 nan 8.360 nan 0.000 0.431 60 V N 4.889 124.847 119.914 0.073 0.000 2.357 60 V HA 0.162 4.296 4.120 0.025 0.000 0.281 60 V C -0.783 175.336 176.094 0.041 0.000 1.015 60 V CA -0.588 61.760 62.300 0.079 0.000 0.827 60 V CB 1.301 33.185 31.823 0.102 0.000 1.018 60 V HN 0.636 nan 8.190 nan 0.000 0.432 61 E N 3.532 123.741 120.200 0.016 0.000 2.146 61 E HA 0.473 4.837 4.350 0.025 0.000 0.282 61 E C -0.862 175.738 176.600 -0.000 0.000 0.989 61 E CA -0.543 55.862 56.400 0.008 0.000 0.799 61 E CB 2.517 32.215 29.700 -0.003 0.000 1.088 61 E HN 0.379 nan 8.360 nan 0.000 0.397 62 V N 2.510 122.430 119.914 0.011 0.000 2.407 62 V HA 0.482 4.616 4.120 0.025 0.000 0.278 62 V C -0.138 175.956 176.094 -0.001 0.000 1.037 62 V CA -0.267 62.036 62.300 0.004 0.000 0.900 62 V CB 1.226 33.061 31.823 0.020 0.000 0.983 62 V HN 0.791 nan 8.190 nan 0.000 0.459 63 A N 4.508 127.321 122.820 -0.012 0.000 2.855 63 A HA 0.747 5.081 4.320 0.025 0.000 0.313 63 A C 0.455 178.028 177.584 -0.018 0.000 1.173 63 A CA 0.202 52.233 52.037 -0.011 0.000 0.753 63 A CB 0.457 19.450 19.000 -0.012 0.000 1.200 63 A HN 1.808 nan 8.150 nan 0.000 0.442 64 G N 1.503 110.294 108.800 -0.015 0.000 2.547 64 G HA2 -0.242 3.733 3.960 0.025 0.000 0.271 64 G HA3 -0.242 3.733 3.960 0.025 0.000 0.271 64 G C 0.021 174.902 174.900 -0.032 0.000 1.209 64 G CA 0.353 45.441 45.100 -0.021 0.000 0.959 64 G HN 0.610 nan 8.290 nan 0.000 0.563 65 D N 1.903 122.274 120.400 -0.048 0.000 2.663 65 D HA 0.375 5.029 4.640 0.025 0.000 0.243 65 D C 0.663 176.907 176.300 -0.093 0.000 1.218 65 D CA 1.097 55.054 54.000 -0.072 0.000 0.846 65 D CB -0.123 40.620 40.800 -0.093 0.000 1.014 65 D HN 0.386 nan 8.370 nan 0.000 0.476 66 T N 0.113 114.626 114.554 -0.070 0.000 2.906 66 T HA 0.635 4.999 4.350 0.025 0.000 0.295 66 T C -0.612 174.049 174.700 -0.065 0.000 1.075 66 T CA -0.531 61.527 62.100 -0.070 0.000 1.005 66 T CB 2.366 71.203 68.868 -0.051 0.000 1.136 66 T HN -0.035 nan 8.240 nan 0.000 0.498 67 I N 1.593 122.117 120.570 -0.078 0.000 2.656 67 I HA 0.497 4.682 4.170 0.025 0.000 0.292 67 I C -1.921 174.136 176.117 -0.101 0.000 1.144 67 I CA -0.514 60.739 61.300 -0.079 0.000 1.038 67 I CB 2.007 39.946 38.000 -0.103 0.000 1.244 67 I HN 0.460 nan 8.210 nan 0.000 0.420 68 D N 5.879 126.221 120.400 -0.097 0.000 2.620 68 D HA 0.278 4.933 4.640 0.025 0.000 0.252 68 D C 0.090 176.303 176.300 -0.143 0.000 1.207 68 D CA -0.301 53.606 54.000 -0.154 0.000 0.884 68 D CB 2.237 42.976 40.800 -0.102 0.000 1.262 68 D HN 0.329 nan 8.370 nan 0.000 0.552 69 V N 1.711 121.472 119.914 -0.256 0.000 3.444 69 V HA 0.597 4.731 4.120 0.025 0.000 0.308 69 V C 1.016 177.023 176.094 -0.144 0.000 1.371 69 V CA 0.680 62.909 62.300 -0.118 0.000 1.141 69 V CB 0.214 32.053 31.823 0.028 0.000 1.037 69 V HN 0.742 nan 8.190 nan 0.000 0.433 70 G N 0.997 109.667 108.800 -0.217 0.000 2.321 70 G HA2 -0.169 3.806 3.960 0.025 0.000 0.174 70 G HA3 -0.169 3.806 3.960 0.025 0.000 0.174 70 G C 0.012 174.917 174.900 0.008 0.000 1.008 70 G CA 0.211 45.268 45.100 -0.073 0.000 0.739 70 G HN 1.197 nan 8.290 nan 0.000 0.502 71 Y N -0.624 119.690 120.300 0.023 0.000 2.830 71 Y HA 0.558 5.123 4.550 0.024 0.000 0.255 71 Y C 0.690 176.596 175.900 0.010 0.000 1.130 71 Y CA -1.183 56.925 58.100 0.013 0.000 1.217 71 Y CB 0.136 38.602 38.460 0.011 0.000 1.296 71 Y HN 1.465 nan 8.280 nan 0.000 0.571 72 G N 0.490 109.301 108.800 0.018 0.000 2.440 72 G HA2 0.080 4.055 3.960 0.025 0.000 0.684 72 G HA3 0.080 4.055 3.960 0.025 0.000 0.684 72 G C -3.395 171.481 174.900 -0.039 0.000 1.309 72 G CA -1.137 43.984 45.100 0.036 0.000 0.931 72 G HN 0.002 nan 8.290 nan 0.000 0.612 73 P HA 0.496 nan 4.420 nan 0.000 0.271 73 P C -0.081 177.213 177.300 -0.009 0.000 1.216 73 P CA -0.126 62.956 63.100 -0.030 0.000 0.771 73 P CB 0.568 32.260 31.700 -0.014 0.000 0.864 74 I N 2.626 123.172 120.570 -0.040 0.000 2.339 74 I HA 0.288 4.472 4.170 0.025 0.000 0.290 74 I C 0.598 176.694 176.117 -0.035 0.000 0.994 74 I CA -1.041 60.252 61.300 -0.012 0.000 1.191 74 I CB 1.272 39.249 38.000 -0.038 0.000 1.343 74 I HN 0.104 nan 8.210 nan 0.000 0.458 75 K N 4.731 125.129 120.400 -0.003 0.000 2.412 75 K HA 0.285 4.620 4.320 0.025 0.000 0.281 75 K C -0.837 175.703 176.600 -0.100 0.000 1.027 75 K CA -0.028 56.213 56.287 -0.076 0.000 0.989 75 K CB 0.751 33.233 32.500 -0.031 0.000 0.935 75 K HN 0.357 nan 8.250 nan 0.000 0.475 76 V N 4.464 124.263 119.914 -0.192 0.000 2.398 76 V HA 0.296 4.430 4.120 0.025 0.000 0.286 76 V C -0.289 175.676 176.094 -0.216 0.000 1.026 76 V CA -0.886 61.331 62.300 -0.137 0.000 0.868 76 V CB 0.947 32.695 31.823 -0.126 0.000 0.982 76 V HN 0.738 nan 8.190 nan 0.000 0.443 77 H N 1.889 120.969 119.070 0.017 0.000 2.713 77 H HA 0.888 5.459 4.556 0.024 0.000 0.340 77 H C 0.003 175.332 175.328 0.002 0.000 1.271 77 H CA -0.308 55.742 56.048 0.003 0.000 1.306 77 H CB 1.732 31.485 29.762 -0.016 0.000 1.839 77 H HN 0.860 nan 8.280 nan 0.000 0.627 78 A N 1.081 123.981 122.820 0.134 0.000 2.651 78 A HA 0.552 4.887 4.320 0.025 0.000 0.290 78 A C -1.599 176.005 177.584 0.033 0.000 1.185 78 A CA -0.468 51.613 52.037 0.073 0.000 0.746 78 A CB 0.180 19.212 19.000 0.053 0.000 1.213 78 A HN 0.354 nan 8.150 nan 0.000 0.429 79 V N 3.699 123.612 119.914 -0.001 0.000 2.532 79 V HA 0.277 4.412 4.120 0.025 0.000 0.294 79 V C 1.229 177.285 176.094 -0.064 0.000 1.036 79 V CA -0.603 61.659 62.300 -0.062 0.000 0.876 79 V CB 1.150 32.878 31.823 -0.158 0.000 1.012 79 V HN 0.995 nan 8.190 nan 0.000 0.432 80 R N 2.235 122.715 120.500 -0.033 0.000 2.136 80 R HA -0.153 4.201 4.340 0.025 0.000 0.242 80 R C 1.036 177.319 176.300 -0.028 0.000 1.131 80 R CA 2.201 58.303 56.100 0.003 0.000 0.937 80 R CB 0.057 30.363 30.300 0.010 0.000 0.863 80 R HN 0.868 nan 8.270 nan 0.000 0.435 81 N N -0.233 118.403 118.700 -0.107 0.000 2.342 81 N HA 0.122 4.877 4.740 0.025 0.000 0.293 81 N C -2.592 172.721 175.510 -0.329 0.000 1.026 81 N CA -1.738 51.192 53.050 -0.201 0.000 0.857 81 N CB 2.458 40.873 38.487 -0.120 0.000 1.256 81 N HN -0.247 nan 8.380 nan 0.000 0.484 82 P HA 0.068 nan 4.420 nan 0.000 0.239 82 P C 0.528 177.533 177.300 -0.492 0.000 1.184 82 P CA 0.572 63.293 63.100 -0.632 0.000 0.760 82 P CB 0.179 31.246 31.700 -1.055 0.000 0.884 83 A N -0.633 121.984 122.820 -0.338 0.000 2.267 83 A HA 0.051 4.386 4.320 0.025 0.000 0.213 83 A C 1.776 179.225 177.584 -0.225 0.000 1.192 83 A CA 0.521 52.416 52.037 -0.236 0.000 0.851 83 A CB -0.365 18.539 19.000 -0.160 0.000 0.881 83 A HN 0.104 nan 8.150 nan 0.000 0.494 84 E N -0.494 119.549 120.200 -0.261 0.000 2.472 84 E HA 0.205 4.570 4.350 0.025 0.000 0.196 84 E C -0.336 176.072 176.600 -0.320 0.000 1.033 84 E CA -0.398 55.864 56.400 -0.230 0.000 0.886 84 E CB 0.107 29.706 29.700 -0.168 0.000 0.944 84 E HN 0.535 nan 8.360 nan 0.000 0.492 85 L N 2.801 123.718 121.223 -0.509 0.000 2.506 85 L HA 0.028 4.382 4.340 0.025 0.000 0.281 85 L C -1.804 174.659 176.870 -0.678 0.000 1.228 85 L CA -1.020 53.316 54.840 -0.841 0.000 0.850 85 L CB 0.098 41.236 42.059 -1.535 0.000 1.110 85 L HN -0.076 nan 8.230 nan 0.000 0.496 86 P HA 0.019 nan 4.420 nan 0.000 0.212 86 P C 0.262 177.612 177.300 0.082 0.000 1.816 86 P CA 0.075 63.051 63.100 -0.206 0.000 0.944 86 P CB -0.252 31.371 31.700 -0.129 0.000 1.896 87 W N 0.576 121.831 121.300 -0.075 0.000 2.584 87 W HA -0.023 4.651 4.660 0.024 0.000 0.264 87 W C 2.141 178.644 176.519 -0.027 0.000 1.264 87 W CA -0.154 57.161 57.345 -0.050 0.000 1.306 87 W CB 0.106 29.552 29.460 -0.024 0.000 1.110 87 W HN 0.109 nan 8.180 nan 0.000 0.606 88 K N 1.435 121.961 120.400 0.210 0.000 2.044 88 K HA -0.166 4.169 4.320 0.025 0.000 0.204 88 K C 1.792 178.449 176.600 0.095 0.000 1.049 88 K CA 1.640 57.999 56.287 0.118 0.000 0.945 88 K CB -0.422 32.124 32.500 0.076 0.000 0.724 88 K HN -0.019 nan 8.250 nan 0.000 0.440 89 E N 0.418 120.674 120.200 0.094 0.000 2.118 89 E HA -0.206 4.159 4.350 0.025 0.000 0.195 89 E C 1.064 177.723 176.600 0.099 0.000 0.992 89 E CA 1.356 57.804 56.400 0.081 0.000 0.804 89 E CB 0.081 29.827 29.700 0.076 0.000 0.741 89 E HN 0.373 nan 8.360 nan 0.000 0.458 90 E N 0.051 120.339 120.200 0.146 0.000 2.478 90 E HA -0.034 4.330 4.350 0.025 0.000 0.194 90 E C 0.202 176.842 176.600 0.068 0.000 1.045 90 E CA -0.006 56.477 56.400 0.139 0.000 0.868 90 E CB 0.128 29.970 29.700 0.236 0.000 0.885 90 E HN 0.281 nan 8.360 nan 0.000 0.505 91 N N 0.814 119.547 118.700 0.055 0.000 2.780 91 N HA -0.141 4.613 4.740 0.025 0.000 0.248 91 N C -0.669 174.815 175.510 -0.043 0.000 1.102 91 N CA 0.308 53.363 53.050 0.009 0.000 0.697 91 N CB -1.083 37.407 38.487 0.005 0.000 1.028 91 N HN -0.059 nan 8.380 nan 0.000 0.554 92 V N 1.095 120.960 119.914 -0.081 0.000 2.521 92 V HA 0.004 4.139 4.120 0.025 0.000 0.286 92 V C 1.504 177.505 176.094 -0.154 0.000 1.034 92 V CA 0.159 62.334 62.300 -0.209 0.000 1.045 92 V CB 1.250 32.789 31.823 -0.473 0.000 0.974 92 V HN 0.165 nan 8.190 nan 0.000 0.480 93 D N 3.689 124.000 120.400 -0.149 0.000 2.110 93 D HA 0.135 4.790 4.640 0.025 0.000 0.202 93 D C 0.500 176.722 176.300 -0.130 0.000 0.975 93 D CA 1.452 55.386 54.000 -0.111 0.000 0.839 93 D CB 0.455 41.198 40.800 -0.095 0.000 0.996 93 D HN 0.463 nan 8.370 nan 0.000 0.464 94 I N 0.564 121.026 120.570 -0.181 0.000 2.499 94 I HA 0.388 4.573 4.170 0.025 0.000 0.288 94 I C -0.684 175.261 176.117 -0.285 0.000 1.048 94 I CA -1.061 60.128 61.300 -0.184 0.000 1.062 94 I CB 2.266 40.183 38.000 -0.139 0.000 1.238 94 I HN -0.204 nan 8.210 nan 0.000 0.426 95 A N 7.590 130.216 122.820 -0.324 0.000 2.320 95 A HA 0.697 5.032 4.320 0.025 0.000 0.287 95 A C -0.344 177.040 177.584 -0.332 0.000 1.181 95 A CA -0.367 51.395 52.037 -0.459 0.000 0.831 95 A CB 0.230 18.843 19.000 -0.645 0.000 1.102 95 A HN 0.720 nan 8.150 nan 0.000 0.513 96 L N 2.392 123.464 121.223 -0.253 0.000 2.259 96 L HA 0.330 4.685 4.340 0.025 0.000 0.288 96 L C 0.258 177.082 176.870 -0.078 0.000 1.051 96 L CA -0.561 54.197 54.840 -0.137 0.000 0.824 96 L CB 0.621 42.625 42.059 -0.092 0.000 1.206 96 L HN 0.552 nan 8.230 nan 0.000 0.429 97 E N 2.476 122.654 120.200 -0.037 0.000 2.003 97 E HA 0.154 4.519 4.350 0.025 0.000 0.279 97 E C -0.390 176.306 176.600 0.161 0.000 1.132 97 E CA -0.140 56.321 56.400 0.101 0.000 0.888 97 E CB 0.748 30.552 29.700 0.174 0.000 1.056 97 E HN 0.649 nan 8.360 nan 0.000 0.399 98 C N 2.204 121.617 119.300 0.189 0.000 3.098 98 C HA 0.098 4.573 4.460 0.025 0.000 0.265 98 C C 1.828 176.932 174.990 0.191 0.000 1.572 98 C CA 0.168 59.293 59.018 0.178 0.000 1.788 98 C CB -1.044 26.787 27.740 0.152 0.000 2.982 98 C HN 0.729 nan 8.230 nan 0.000 0.532 99 T N -2.247 112.453 114.554 0.244 0.000 3.014 99 T HA 0.238 4.603 4.350 0.025 0.000 0.263 99 T C 1.874 176.633 174.700 0.098 0.000 1.078 99 T CA 1.615 63.844 62.100 0.216 0.000 1.135 99 T CB -0.191 68.902 68.868 0.374 0.000 0.895 99 T HN 1.047 nan 8.240 nan 0.000 0.480 100 G N 1.141 109.993 108.800 0.087 0.000 2.184 100 G HA2 -0.221 3.754 3.960 0.025 0.000 0.264 100 G HA3 -0.221 3.754 3.960 0.025 0.000 0.264 100 G C 0.691 175.547 174.900 -0.072 0.000 0.975 100 G CA 0.363 45.475 45.100 0.021 0.000 0.642 100 G HN 0.531 nan 8.290 nan 0.000 0.536 101 I N -0.803 119.645 120.570 -0.204 0.000 4.070 101 I HA 0.374 4.559 4.170 0.025 0.000 0.328 101 I C 0.796 176.511 176.117 -0.671 0.000 1.298 101 I CA 0.132 61.115 61.300 -0.527 0.000 1.173 101 I CB -0.401 37.082 38.000 -0.862 0.000 1.051 101 I HN 0.145 nan 8.210 nan 0.000 0.409 102 F N 0.739 120.731 119.950 0.070 0.000 2.850 102 F HA 0.157 4.699 4.527 0.026 0.000 0.329 102 F C 2.013 177.859 175.800 0.077 0.000 1.182 102 F CA -0.144 57.899 58.000 0.071 0.000 1.270 102 F CB -0.463 38.591 39.000 0.089 0.000 0.979 102 F HN -0.095 nan 8.300 nan 0.000 0.506 103 T N -3.068 111.575 114.554 0.148 0.000 2.962 103 T HA -0.065 4.299 4.350 0.025 0.000 0.270 103 T C 1.202 175.968 174.700 0.109 0.000 1.088 103 T CA 0.733 62.907 62.100 0.124 0.000 1.127 103 T CB -0.471 68.442 68.868 0.075 0.000 0.883 103 T HN 0.239 nan 8.240 nan 0.000 0.493 104 S N 0.779 116.540 115.700 0.101 0.000 2.585 104 S HA 0.284 4.769 4.470 0.025 0.000 0.273 104 S C 1.224 175.878 174.600 0.090 0.000 1.339 104 S CA -0.796 57.453 58.200 0.081 0.000 1.028 104 S CB 1.418 64.658 63.200 0.067 0.000 0.906 104 S HN 0.486 nan 8.310 nan 0.000 0.528 105 R N 1.080 121.622 120.500 0.069 0.000 2.096 105 R HA -0.175 4.179 4.340 0.025 0.000 0.240 105 R C 0.970 177.314 176.300 0.074 0.000 1.139 105 R CA 2.320 58.461 56.100 0.069 0.000 0.952 105 R CB -0.705 29.625 30.300 0.051 0.000 0.854 105 R HN 0.827 nan 8.270 nan 0.000 0.436 106 D N 0.246 120.685 120.400 0.065 0.000 2.219 106 D HA -0.126 4.529 4.640 0.025 0.000 0.205 106 D C 1.641 177.980 176.300 0.065 0.000 0.970 106 D CA 0.861 54.895 54.000 0.056 0.000 0.851 106 D CB -0.005 40.822 40.800 0.045 0.000 0.943 106 D HN 0.296 nan 8.370 nan 0.000 0.488 107 K N 1.108 121.566 120.400 0.096 0.000 2.021 107 K HA 0.062 4.397 4.320 0.025 0.000 0.205 107 K C 2.268 178.933 176.600 0.108 0.000 1.047 107 K CA 0.785 57.150 56.287 0.131 0.000 0.943 107 K CB -0.406 32.234 32.500 0.234 0.000 0.725 107 K HN 0.022 nan 8.250 nan 0.000 0.439 108 A N 1.797 124.716 122.820 0.164 0.000 1.986 108 A HA -0.160 4.175 4.320 0.025 0.000 0.220 108 A C 2.268 179.969 177.584 0.195 0.000 1.171 108 A CA 2.098 54.266 52.037 0.218 0.000 0.640 108 A CB -0.586 18.534 19.000 0.200 0.000 0.811 108 A HN 0.355 nan 8.150 nan 0.000 0.451 109 A N -0.676 122.210 122.820 0.109 0.000 2.235 109 A HA 0.256 4.591 4.320 0.025 0.000 0.208 109 A C 1.865 179.476 177.584 0.045 0.000 1.172 109 A CA 0.716 52.807 52.037 0.089 0.000 0.786 109 A CB -0.544 18.495 19.000 0.064 0.000 0.804 109 A HN 0.496 nan 8.150 nan 0.000 0.479 110 L N -1.122 120.080 121.223 -0.036 0.000 2.131 110 L HA -0.188 4.166 4.340 0.025 0.000 0.210 110 L C 2.332 179.140 176.870 -0.104 0.000 1.092 110 L CA 0.980 55.749 54.840 -0.118 0.000 0.759 110 L CB -0.812 41.110 42.059 -0.228 0.000 0.903 110 L HN 0.479 nan 8.230 nan 0.000 0.435 111 H N 0.205 119.289 119.070 0.023 0.000 2.422 111 H HA -0.133 4.438 4.556 0.024 0.000 0.298 111 H C 2.347 177.758 175.328 0.139 0.000 1.098 111 H CA 1.372 57.501 56.048 0.136 0.000 1.315 111 H CB -0.087 29.783 29.762 0.179 0.000 1.382 111 H HN 0.379 nan 8.280 nan 0.000 0.523 112 L N 0.388 121.723 121.223 0.186 0.000 2.141 112 L HA -0.121 4.234 4.340 0.025 0.000 0.209 112 L C 2.363 179.282 176.870 0.082 0.000 1.094 112 L CA 0.996 55.907 54.840 0.119 0.000 0.763 112 L CB -0.183 41.925 42.059 0.081 0.000 0.908 112 L HN 0.228 nan 8.230 nan 0.000 0.437 113 E N 0.181 120.410 120.200 0.049 0.000 2.112 113 E HA -0.095 4.269 4.350 0.025 0.000 0.190 113 E C 2.207 178.813 176.600 0.010 0.000 0.979 113 E CA 0.853 57.261 56.400 0.013 0.000 0.814 113 E CB -0.063 29.624 29.700 -0.022 0.000 0.762 113 E HN 0.446 nan 8.360 nan 0.000 0.460 114 A N 0.211 123.038 122.820 0.012 0.000 2.216 114 A HA 0.070 4.405 4.320 0.025 0.000 0.214 114 A C 1.734 179.376 177.584 0.097 0.000 1.160 114 A CA 1.299 53.320 52.037 -0.028 0.000 0.725 114 A CB -0.309 18.595 19.000 -0.160 0.000 0.784 114 A HN 0.399 nan 8.150 nan 0.000 0.472 115 G N -2.725 106.162 108.800 0.146 0.000 2.255 115 G HA2 0.186 4.161 3.960 0.025 0.000 0.196 115 G HA3 0.186 4.161 3.960 0.025 0.000 0.196 115 G C 0.460 175.454 174.900 0.158 0.000 0.998 115 G CA 0.114 45.303 45.100 0.149 0.000 0.656 115 G HN 1.461 nan 8.290 nan 0.000 0.490 116 A N 0.280 123.226 122.820 0.210 0.000 2.332 116 A HA 0.708 5.042 4.320 0.025 0.000 0.258 116 A C 1.192 178.804 177.584 0.047 0.000 1.087 116 A CA 0.872 52.955 52.037 0.077 0.000 0.802 116 A CB 0.398 19.403 19.000 0.009 0.000 1.042 116 A HN 0.327 nan 8.150 nan 0.000 0.489 117 K N -0.002 120.397 120.400 -0.001 0.000 2.334 117 K HA 0.155 4.490 4.320 0.025 0.000 0.195 117 K C -0.007 176.594 176.600 0.002 0.000 1.045 117 K CA 0.328 56.617 56.287 0.003 0.000 1.004 117 K CB 0.287 32.780 32.500 -0.011 0.000 0.837 117 K HN 0.502 nan 8.250 nan 0.000 0.510 118 R N 0.532 121.022 120.500 -0.017 0.000 2.739 118 R HA 0.470 4.825 4.340 0.025 0.000 0.271 118 R C -1.214 175.068 176.300 -0.031 0.000 1.010 118 R CA -0.770 55.323 56.100 -0.012 0.000 0.897 118 R CB 2.049 32.337 30.300 -0.021 0.000 1.236 118 R HN -0.204 nan 8.270 nan 0.000 0.466 119 V N 2.548 122.455 119.914 -0.012 0.000 2.709 119 V HA 0.579 4.714 4.120 0.025 0.000 0.308 119 V C -0.232 175.848 176.094 -0.024 0.000 1.062 119 V CA -0.734 61.547 62.300 -0.032 0.000 0.901 119 V CB 2.505 34.352 31.823 0.040 0.000 1.003 119 V HN 0.548 nan 8.190 nan 0.000 0.425 120 I N 4.142 124.681 120.570 -0.052 0.000 2.410 120 I HA 0.438 4.623 4.170 0.025 0.000 0.286 120 I C -0.508 175.608 176.117 -0.000 0.000 1.009 120 I CA -0.813 60.468 61.300 -0.031 0.000 1.111 120 I CB 2.062 40.025 38.000 -0.061 0.000 1.262 120 I HN 0.284 nan 8.210 nan 0.000 0.443 121 V N 4.793 124.732 119.914 0.043 0.000 2.546 121 V HA 0.106 4.240 4.120 0.025 0.000 0.284 121 V C 1.058 177.221 176.094 0.116 0.000 1.050 121 V CA -0.310 62.044 62.300 0.090 0.000 0.981 121 V CB 1.681 33.569 31.823 0.109 0.000 0.990 121 V HN 0.906 nan 8.190 nan 0.000 0.474 122 S N 2.354 118.151 115.700 0.162 0.000 2.677 122 S HA 0.659 5.144 4.470 0.025 0.000 0.246 122 S C 0.125 174.940 174.600 0.359 0.000 1.005 122 S CA 0.224 58.595 58.200 0.285 0.000 1.062 122 S CB -0.138 63.230 63.200 0.281 0.000 0.778 122 S HN 1.245 nan 8.310 nan 0.000 0.461 123 A N 0.836 123.803 122.820 0.244 0.000 2.493 123 A HA 0.793 5.128 4.320 0.025 0.000 0.300 123 A C -3.296 174.360 177.584 0.120 0.000 1.152 123 A CA -1.633 50.495 52.037 0.151 0.000 0.643 123 A CB -0.172 18.872 19.000 0.073 0.000 1.316 123 A HN 0.252 nan 8.150 nan 0.000 0.469 124 P HA 0.398 nan 4.420 nan 0.000 0.266 124 P C -0.692 176.641 177.300 0.054 0.000 1.195 124 P CA 0.616 63.747 63.100 0.052 0.000 0.768 124 P CB 0.757 32.473 31.700 0.027 0.000 0.838 125 A N 2.215 125.064 122.820 0.049 0.000 2.385 125 A HA 0.337 4.672 4.320 0.025 0.000 0.290 125 A C -0.751 176.857 177.584 0.039 0.000 1.094 125 A CA -0.513 51.555 52.037 0.052 0.000 0.729 125 A CB 0.399 19.438 19.000 0.065 0.000 1.194 125 A HN 0.404 nan 8.150 nan 0.000 0.442 126 D N 2.097 122.521 120.400 0.039 0.000 2.389 126 D HA 0.400 5.055 4.640 0.025 0.000 0.263 126 D C 1.385 177.704 176.300 0.031 0.000 1.255 126 D CA 2.303 56.321 54.000 0.031 0.000 0.914 126 D CB 0.277 41.095 40.800 0.030 0.000 1.116 126 D HN 1.355 nan 8.370 nan 0.000 0.502 127 G N 2.748 111.561 108.800 0.023 0.000 2.137 127 G HA2 -0.161 3.814 3.960 0.025 0.000 0.237 127 G HA3 -0.161 3.814 3.960 0.025 0.000 0.237 127 G C 0.481 175.393 174.900 0.022 0.000 1.002 127 G CA -0.024 45.089 45.100 0.022 0.000 0.702 127 G HN 0.850 nan 8.290 nan 0.000 0.515 128 A N 0.002 122.831 122.820 0.015 0.000 2.531 128 A HA 0.459 4.794 4.320 0.025 0.000 0.236 128 A C 1.413 178.986 177.584 -0.017 0.000 1.062 128 A CA 0.923 52.963 52.037 0.004 0.000 0.760 128 A CB 0.303 19.300 19.000 -0.005 0.000 0.995 128 A HN 0.259 nan 8.150 nan 0.000 0.501 129 D N -0.351 120.039 120.400 -0.018 0.000 2.182 129 D HA 0.022 4.677 4.640 0.025 0.000 0.201 129 D C 0.247 176.430 176.300 -0.194 0.000 0.986 129 D CA 1.625 55.610 54.000 -0.025 0.000 0.847 129 D CB -0.184 40.657 40.800 0.069 0.000 0.942 129 D HN 0.371 nan 8.370 nan 0.000 0.467 130 L N -1.533 119.545 121.223 -0.242 0.000 2.653 130 L HA 0.284 4.639 4.340 0.025 0.000 0.257 130 L C -1.455 175.326 176.870 -0.148 0.000 0.969 130 L CA -0.334 54.336 54.840 -0.285 0.000 0.869 130 L CB 2.425 44.128 42.059 -0.594 0.000 1.439 130 L HN -0.362 nan 8.230 nan 0.000 0.414 131 T N 2.289 116.784 114.554 -0.099 0.000 2.786 131 T HA 0.692 5.056 4.350 0.025 0.000 0.283 131 T C -1.034 173.641 174.700 -0.040 0.000 0.992 131 T CA -0.382 61.690 62.100 -0.047 0.000 0.954 131 T CB 1.419 70.274 68.868 -0.022 0.000 0.934 131 T HN 0.331 nan 8.240 nan 0.000 0.440 132 V N 3.979 123.880 119.914 -0.021 0.000 2.417 132 V HA 0.427 4.561 4.120 0.025 0.000 0.291 132 V C -0.087 176.016 176.094 0.015 0.000 1.024 132 V CA -0.831 61.463 62.300 -0.011 0.000 0.861 132 V CB 1.816 33.638 31.823 -0.002 0.000 0.985 132 V HN 0.685 nan 8.190 nan 0.000 0.436 133 V N 5.409 125.329 119.914 0.009 0.000 2.318 133 V HA 0.253 4.388 4.120 0.025 0.000 0.271 133 V C -0.300 175.813 176.094 0.031 0.000 1.030 133 V CA -0.668 61.649 62.300 0.028 0.000 0.844 133 V CB 0.731 32.561 31.823 0.011 0.000 1.015 133 V HN 0.774 nan 8.190 nan 0.000 0.460 134 Y N 4.342 124.609 120.300 -0.055 0.000 2.610 134 Y HA 0.401 4.965 4.550 0.024 0.000 0.332 134 Y C 1.396 177.272 175.900 -0.040 0.000 1.201 134 Y CA 1.800 59.866 58.100 -0.057 0.000 1.465 134 Y CB 0.815 39.225 38.460 -0.083 0.000 1.283 134 Y HN 0.881 nan 8.280 nan 0.000 0.563 135 G N 2.672 111.165 108.800 -0.513 0.000 2.258 135 G HA2 -0.301 3.674 3.960 0.025 0.000 0.233 135 G HA3 -0.301 3.674 3.960 0.025 0.000 0.233 135 G C 0.488 175.286 174.900 -0.170 0.000 1.006 135 G CA 0.431 45.370 45.100 -0.267 0.000 0.620 135 G HN 0.682 nan 8.290 nan 0.000 0.511 136 V N 1.321 121.154 119.914 -0.135 0.000 2.721 136 V HA 0.199 4.333 4.120 0.025 0.000 0.236 136 V C 1.639 177.676 176.094 -0.095 0.000 1.116 136 V CA 1.808 64.053 62.300 -0.091 0.000 1.148 136 V CB 0.118 31.908 31.823 -0.055 0.000 0.886 136 V HN 0.685 nan 8.190 nan 0.000 0.490 137 N N 0.141 118.785 118.700 -0.092 0.000 2.291 137 N HA 0.032 4.786 4.740 0.025 0.000 0.244 137 N C 0.941 176.399 175.510 -0.086 0.000 1.216 137 N CA 0.214 53.219 53.050 -0.075 0.000 0.879 137 N CB -0.592 37.865 38.487 -0.051 0.000 1.167 137 N HN 0.330 nan 8.380 nan 0.000 0.515 138 N N 2.570 121.181 118.700 -0.150 0.000 2.091 138 N HA -0.269 4.485 4.740 0.025 0.000 0.193 138 N C 0.895 176.341 175.510 -0.107 0.000 1.021 138 N CA 2.168 55.105 53.050 -0.188 0.000 0.862 138 N CB -0.394 37.812 38.487 -0.469 0.000 1.018 138 N HN 0.415 nan 8.380 nan 0.000 0.429 139 D N -0.603 119.735 120.400 -0.103 0.000 2.392 139 D HA -0.116 4.539 4.640 0.025 0.000 0.228 139 D C 0.533 176.824 176.300 -0.014 0.000 1.003 139 D CA 0.829 54.796 54.000 -0.056 0.000 0.917 139 D CB -0.263 40.500 40.800 -0.062 0.000 0.890 139 D HN 0.370 nan 8.370 nan 0.000 0.532 140 K N 0.040 120.442 120.400 0.003 0.000 2.372 140 K HA 0.193 4.528 4.320 0.025 0.000 0.200 140 K C 0.525 177.214 176.600 0.148 0.000 1.022 140 K CA -0.321 55.995 56.287 0.049 0.000 1.125 140 K CB 0.869 33.387 32.500 0.030 0.000 0.855 140 K HN 0.243 nan 8.250 nan 0.000 0.524 141 L N 2.324 123.630 121.223 0.137 0.000 2.416 141 L HA 0.068 4.422 4.340 0.025 0.000 0.272 141 L C 0.869 177.817 176.870 0.131 0.000 1.161 141 L CA 0.137 55.139 54.840 0.270 0.000 0.845 141 L CB 0.730 42.881 42.059 0.154 0.000 1.119 141 L HN 0.155 nan 8.230 nan 0.000 0.464 142 T N -1.383 113.190 114.554 0.031 0.000 2.888 142 T HA 0.445 4.810 4.350 0.025 0.000 0.288 142 T C 0.802 175.412 174.700 -0.150 0.000 1.063 142 T CA -0.227 61.760 62.100 -0.188 0.000 1.010 142 T CB 1.628 70.261 68.868 -0.390 0.000 1.214 142 T HN 0.475 nan 8.240 nan 0.000 0.533 143 K N 0.061 120.386 120.400 -0.125 0.000 2.281 143 K HA -0.079 4.255 4.320 0.025 0.000 0.203 143 K C 1.437 177.980 176.600 -0.094 0.000 1.046 143 K CA 2.023 58.261 56.287 -0.082 0.000 0.938 143 K CB -1.209 31.252 32.500 -0.066 0.000 0.737 143 K HN 0.795 nan 8.250 nan 0.000 0.458 144 D N -0.607 119.681 120.400 -0.187 0.000 2.354 144 D HA 0.001 4.656 4.640 0.025 0.000 0.209 144 D C -0.371 175.881 176.300 -0.080 0.000 1.015 144 D CA -0.042 53.870 54.000 -0.146 0.000 0.867 144 D CB 0.053 40.746 40.800 -0.178 0.000 0.933 144 D HN 0.518 nan 8.370 nan 0.000 0.520 145 H N 1.082 120.151 119.070 -0.000 0.000 2.944 145 H HA 0.174 4.745 4.556 0.025 0.000 0.278 145 H C 1.343 176.673 175.328 0.002 0.000 1.083 145 H CA 0.114 56.163 56.048 0.002 0.000 1.479 145 H CB 1.107 30.869 29.762 0.000 0.000 1.486 145 H HN 0.048 nan 8.280 nan 0.000 0.493 146 L N 2.334 123.635 121.223 0.130 0.000 2.609 146 L HA 0.176 4.530 4.340 0.025 0.000 0.230 146 L C 0.067 176.973 176.870 0.060 0.000 1.064 146 L CA 0.284 55.169 54.840 0.074 0.000 0.873 146 L CB 0.680 42.773 42.059 0.057 0.000 1.139 146 L HN 0.172 nan 8.230 nan 0.000 0.490 147 V N 2.378 122.328 119.914 0.061 0.000 2.482 147 V HA 0.450 4.585 4.120 0.025 0.000 0.295 147 V C -0.370 175.739 176.094 0.025 0.000 1.026 147 V CA -0.647 61.681 62.300 0.047 0.000 0.856 147 V CB 1.944 33.803 31.823 0.060 0.000 1.001 147 V HN 0.168 nan 8.190 nan 0.000 0.424 148 I N 1.205 121.782 120.570 0.011 0.000 3.002 148 I HA 0.905 5.089 4.170 0.025 0.000 0.310 148 I C -0.283 175.836 176.117 0.003 0.000 1.087 148 I CA -0.588 60.703 61.300 -0.016 0.000 1.017 148 I CB 2.530 40.505 38.000 -0.042 0.000 1.226 148 I HN 0.512 nan 8.210 nan 0.000 0.443 149 S N 2.193 117.893 115.700 -0.001 0.000 2.451 149 S HA 0.308 4.792 4.470 0.025 0.000 0.301 149 S C 0.218 174.833 174.600 0.026 0.000 1.116 149 S CA -0.757 57.461 58.200 0.030 0.000 1.093 149 S CB 0.927 64.151 63.200 0.040 0.000 1.017 149 S HN 0.855 nan 8.310 nan 0.000 0.482 150 N N 3.160 121.887 118.700 0.043 0.000 2.434 150 N HA 0.189 4.944 4.740 0.025 0.000 0.196 150 N C 0.832 176.431 175.510 0.150 0.000 1.183 150 N CA 0.518 53.575 53.050 0.012 0.000 0.849 150 N CB -0.321 38.072 38.487 -0.156 0.000 0.992 150 N HN 0.900 nan 8.380 nan 0.000 0.460 151 A N 0.340 123.262 122.820 0.170 0.000 5.823 151 A HA -0.239 4.096 4.320 0.025 0.000 0.273 151 A C 0.116 177.877 177.584 0.294 0.000 2.094 151 A CA 0.831 52.975 52.037 0.179 0.000 0.713 151 A CB -1.870 17.207 19.000 0.128 0.000 1.132 151 A HN 0.630 nan 8.150 nan 0.000 0.363 152 S N -1.836 113.981 115.700 0.196 0.000 2.632 152 S HA 0.552 5.037 4.470 0.025 0.000 0.289 152 S C 1.291 175.875 174.600 -0.026 0.000 1.115 152 S CA 0.433 58.616 58.200 -0.028 0.000 0.889 152 S CB 0.981 64.135 63.200 -0.076 0.000 1.116 152 S HN 2.510 nan 8.310 nan 0.000 0.486 153 C N 0.815 119.936 119.300 -0.299 0.000 2.376 153 C HA -0.092 4.383 4.460 0.025 0.000 0.275 153 C C 2.515 177.452 174.990 -0.089 0.000 1.200 153 C CA 1.822 60.848 59.018 0.014 0.000 1.756 153 C CB -2.380 25.456 27.740 0.160 0.000 2.050 153 C HN 0.921 nan 8.230 nan 0.000 0.460 154 T N 0.994 115.488 114.554 -0.100 0.000 2.720 154 T HA -0.148 4.216 4.350 0.025 0.000 0.268 154 T C 1.819 176.353 174.700 -0.277 0.000 1.037 154 T CA 2.483 64.381 62.100 -0.337 0.000 1.144 154 T CB -0.794 68.047 68.868 -0.044 0.000 0.864 154 T HN 0.749 nan 8.240 nan 0.000 0.444 155 T N 2.037 116.518 114.554 -0.121 0.000 2.821 155 T HA -0.061 4.304 4.350 0.025 0.000 0.267 155 T C 1.914 176.579 174.700 -0.059 0.000 1.046 155 T CA 1.189 63.244 62.100 -0.076 0.000 1.139 155 T CB -0.438 68.418 68.868 -0.020 0.000 0.871 155 T HN 0.410 nan 8.240 nan 0.000 0.454 156 N N 0.118 118.813 118.700 -0.008 0.000 2.453 156 N HA -0.024 4.731 4.740 0.025 0.000 0.183 156 N C 1.859 177.345 175.510 -0.040 0.000 1.041 156 N CA 0.480 53.547 53.050 0.028 0.000 0.900 156 N CB -0.276 38.295 38.487 0.140 0.000 0.961 156 N HN 0.399 nan 8.380 nan 0.000 0.443 157 C N -0.591 118.593 119.300 -0.193 0.000 2.492 157 C HA 0.234 4.709 4.460 0.025 0.000 0.279 157 C C 2.261 177.163 174.990 -0.146 0.000 1.335 157 C CA 0.002 58.878 59.018 -0.237 0.000 1.734 157 C CB -0.945 26.381 27.740 -0.691 0.000 2.027 157 C HN 0.452 nan 8.230 nan 0.000 0.496 158 L N 1.877 123.001 121.223 -0.165 0.000 2.127 158 L HA 0.315 4.670 4.340 0.025 0.000 0.203 158 L C 2.624 179.448 176.870 -0.077 0.000 1.080 158 L CA 2.306 57.078 54.840 -0.115 0.000 0.768 158 L CB -0.998 40.982 42.059 -0.133 0.000 0.924 158 L HN 0.290 nan 8.230 nan 0.000 0.444 159 A N 0.492 123.271 122.820 -0.068 0.000 1.908 159 A HA -0.094 4.241 4.320 0.025 0.000 0.218 159 A C -0.047 177.509 177.584 -0.046 0.000 1.181 159 A CA 1.962 53.965 52.037 -0.057 0.000 0.627 159 A CB -2.094 16.880 19.000 -0.043 0.000 0.818 159 A HN 0.468 nan 8.150 nan 0.000 0.445 160 P HA -0.082 nan 4.420 nan 0.000 0.216 160 P C 1.658 178.949 177.300 -0.014 0.000 1.153 160 P CA 1.284 64.378 63.100 -0.009 0.000 0.848 160 P CB -0.212 31.504 31.700 0.027 0.000 0.787 161 V N 0.633 120.549 119.914 0.004 0.000 2.261 161 V HA -0.256 3.879 4.120 0.025 0.000 0.246 161 V C 2.596 178.653 176.094 -0.062 0.000 1.047 161 V CA 2.337 64.646 62.300 0.015 0.000 1.015 161 V CB -1.866 30.026 31.823 0.114 0.000 0.642 161 V HN 0.096 nan 8.190 nan 0.000 0.446 162 A N -0.965 121.796 122.820 -0.097 0.000 1.948 162 A HA -0.327 4.008 4.320 0.025 0.000 0.220 162 A C 2.275 179.775 177.584 -0.139 0.000 1.177 162 A CA 2.262 54.202 52.037 -0.162 0.000 0.636 162 A CB -0.569 18.339 19.000 -0.153 0.000 0.815 162 A HN 0.596 nan 8.150 nan 0.000 0.449 163 Q N -0.251 119.492 119.800 -0.094 0.000 2.046 163 Q HA -0.118 4.237 4.340 0.025 0.000 0.200 163 Q C 2.102 178.056 176.000 -0.076 0.000 0.975 163 Q CA 1.962 57.718 55.803 -0.079 0.000 0.836 163 Q CB -0.187 28.514 28.738 -0.061 0.000 0.896 163 Q HN 0.457 nan 8.270 nan 0.000 0.428 164 V N 1.253 121.122 119.914 -0.075 0.000 2.343 164 V HA -0.272 3.862 4.120 0.025 0.000 0.247 164 V C 2.358 178.404 176.094 -0.079 0.000 1.051 164 V CA 1.458 63.712 62.300 -0.076 0.000 1.036 164 V CB -0.473 31.297 31.823 -0.088 0.000 0.654 164 V HN 0.344 nan 8.190 nan 0.000 0.451 165 L N -0.047 121.117 121.223 -0.098 0.000 2.131 165 L HA -0.056 4.299 4.340 0.025 0.000 0.206 165 L C 2.396 179.215 176.870 -0.086 0.000 1.087 165 L CA 1.476 56.266 54.840 -0.084 0.000 0.767 165 L CB -0.622 41.373 42.059 -0.108 0.000 0.917 165 L HN 0.391 nan 8.230 nan 0.000 0.441 166 N N 0.280 118.905 118.700 -0.126 0.000 2.188 166 N HA -0.203 4.552 4.740 0.025 0.000 0.184 166 N C 1.439 176.918 175.510 -0.051 0.000 1.018 166 N CA 1.361 54.353 53.050 -0.096 0.000 0.858 166 N CB 0.034 38.455 38.487 -0.110 0.000 0.989 166 N HN 0.146 nan 8.380 nan 0.000 0.426 167 D N -1.480 118.889 120.400 -0.051 0.000 2.224 167 D HA -0.039 4.616 4.640 0.025 0.000 0.205 167 D C 1.295 177.580 176.300 -0.025 0.000 0.965 167 D CA 0.997 54.976 54.000 -0.036 0.000 0.852 167 D CB -0.171 40.606 40.800 -0.039 0.000 0.947 167 D HN 0.272 nan 8.370 nan 0.000 0.494 168 T N -0.796 113.744 114.554 -0.023 0.000 3.039 168 T HA 0.222 4.586 4.350 0.025 0.000 0.250 168 T C 1.740 176.443 174.700 0.006 0.000 1.052 168 T CA 0.185 62.278 62.100 -0.013 0.000 1.125 168 T CB 0.842 69.697 68.868 -0.022 0.000 0.908 168 T HN 0.003 nan 8.240 nan 0.000 0.473 169 I N -0.888 119.695 120.570 0.022 0.000 4.922 169 I HA 0.379 4.563 4.170 0.025 0.000 0.331 169 I C 0.581 176.735 176.117 0.062 0.000 1.260 169 I CA 0.305 61.636 61.300 0.052 0.000 1.366 169 I CB 1.208 39.265 38.000 0.095 0.000 1.386 169 I HN 0.308 nan 8.210 nan 0.000 0.483 170 G N 2.418 111.243 108.800 0.042 0.000 2.879 170 G HA2 -0.141 3.834 3.960 0.025 0.000 0.686 170 G HA3 -0.141 3.834 3.960 0.025 0.000 0.686 170 G C -0.641 174.295 174.900 0.061 0.000 1.115 170 G CA -0.773 44.346 45.100 0.031 0.000 0.770 170 G HN 0.120 nan 8.290 nan 0.000 0.601 171 I N 2.209 122.777 120.570 -0.002 0.000 2.354 171 I HA 0.256 4.441 4.170 0.025 0.000 0.286 171 I C 1.218 177.361 176.117 0.042 0.000 1.007 171 I CA -0.627 60.673 61.300 0.001 0.000 1.167 171 I CB 1.397 39.281 38.000 -0.194 0.000 1.320 171 I HN 0.791 nan 8.210 nan 0.000 0.458 172 E N 4.763 125.025 120.200 0.103 0.000 2.051 172 E HA 0.084 4.449 4.350 0.025 0.000 0.189 172 E C -0.001 176.643 176.600 0.073 0.000 0.979 172 E CA 0.912 57.358 56.400 0.076 0.000 0.803 172 E CB 0.420 30.169 29.700 0.081 0.000 0.761 172 E HN 0.468 nan 8.360 nan 0.000 0.451 173 K N -0.674 119.793 120.400 0.113 0.000 2.569 173 K HA 0.484 4.819 4.320 0.025 0.000 0.259 173 K C -0.992 175.711 176.600 0.171 0.000 0.932 173 K CA -0.387 55.966 56.287 0.110 0.000 0.833 173 K CB 2.371 34.929 32.500 0.097 0.000 1.340 173 K HN 0.135 nan 8.250 nan 0.000 0.429 174 G N 1.150 110.041 108.800 0.151 0.000 2.690 174 G HA2 0.727 4.702 3.960 0.025 0.000 0.291 174 G HA3 0.727 4.702 3.960 0.025 0.000 0.291 174 G C -2.222 172.797 174.900 0.198 0.000 1.403 174 G CA -0.568 44.654 45.100 0.202 0.000 0.864 174 G HN 0.344 nan 8.290 nan 0.000 0.480 175 F N 1.321 121.313 119.950 0.071 0.000 2.539 175 F HA 0.703 5.247 4.527 0.028 0.000 0.318 175 F C -0.175 175.643 175.800 0.030 0.000 1.135 175 F CA -1.091 56.931 58.000 0.035 0.000 0.915 175 F CB 2.262 41.275 39.000 0.022 0.000 1.176 175 F HN 0.446 nan 8.300 nan 0.000 0.440 176 M N 5.735 124.976 119.600 -0.598 0.000 2.268 176 M HA 0.450 4.944 4.480 0.025 0.000 0.344 176 M C -1.393 174.681 176.300 -0.377 0.000 1.106 176 M CA -0.023 55.074 55.300 -0.338 0.000 1.010 176 M CB 1.418 33.849 32.600 -0.282 0.000 1.649 176 M HN 0.660 nan 8.290 nan 0.000 0.443 177 T N 2.960 117.480 114.554 -0.058 0.000 2.786 177 T HA 0.304 4.668 4.350 0.025 0.000 0.283 177 T C -0.487 174.212 174.700 -0.002 0.000 0.992 177 T CA -0.317 61.795 62.100 0.020 0.000 0.954 177 T CB 1.303 70.242 68.868 0.118 0.000 0.934 177 T HN 0.697 nan 8.240 nan 0.000 0.440 178 T N 4.722 119.286 114.554 0.016 0.000 2.758 178 T HA 0.495 4.860 4.350 0.025 0.000 0.285 178 T C -0.007 174.750 174.700 0.094 0.000 0.981 178 T CA -0.878 61.268 62.100 0.077 0.000 0.965 178 T CB -0.052 68.921 68.868 0.174 0.000 0.927 178 T HN 0.385 nan 8.240 nan 0.000 0.448 179 I N 6.421 127.026 120.570 0.057 0.000 2.301 179 I HA 0.289 4.474 4.170 0.025 0.000 0.292 179 I C 0.520 176.672 176.117 0.059 0.000 1.046 179 I CA -0.492 60.840 61.300 0.054 0.000 1.282 179 I CB 0.148 38.158 38.000 0.017 0.000 1.409 179 I HN 0.621 nan 8.210 nan 0.000 0.484 180 H N 4.378 123.448 119.070 0.000 0.000 2.569 180 H HA 0.395 4.965 4.556 0.023 0.000 0.357 180 H C -0.486 174.825 175.328 -0.027 0.000 1.153 180 H CA -0.326 55.705 56.048 -0.028 0.000 1.193 180 H CB 2.224 31.988 29.762 0.003 0.000 1.602 180 H HN 0.498 nan 8.280 nan 0.000 0.523 181 S N 2.544 118.177 115.700 -0.110 0.000 2.579 181 S HA 0.056 4.540 4.470 0.025 0.000 0.275 181 S C -0.449 174.233 174.600 0.137 0.000 1.345 181 S CA -0.428 57.728 58.200 -0.073 0.000 1.031 181 S CB -0.030 63.025 63.200 -0.243 0.000 0.892 181 S HN 0.443 nan 8.310 nan 0.000 0.529 182 Y N 0.699 121.070 120.300 0.118 0.000 2.426 182 Y HA 0.592 5.155 4.550 0.022 0.000 0.344 182 Y C 0.610 176.573 175.900 0.105 0.000 1.256 182 Y CA -0.596 57.566 58.100 0.103 0.000 1.451 182 Y CB -0.122 38.378 38.460 0.065 0.000 1.342 182 Y HN 0.451 nan 8.280 nan 0.000 0.600 183 T N 0.140 114.904 114.554 0.349 0.000 2.841 183 T HA 0.469 4.834 4.350 0.025 0.000 0.296 183 T C 1.063 175.883 174.700 0.201 0.000 1.166 183 T CA -0.311 61.922 62.100 0.222 0.000 1.007 183 T CB 1.056 70.006 68.868 0.136 0.000 1.253 183 T HN 0.982 nan 8.240 nan 0.000 0.511 184 G N 0.793 109.681 108.800 0.146 0.000 2.527 184 G HA2 -0.105 3.870 3.960 0.025 0.000 0.219 184 G HA3 -0.105 3.870 3.960 0.025 0.000 0.219 184 G C 0.967 175.924 174.900 0.095 0.000 1.117 184 G CA 1.154 46.325 45.100 0.117 0.000 0.759 184 G HN 0.869 nan 8.290 nan 0.000 0.556 185 D N -0.591 119.868 120.400 0.098 0.000 2.340 185 D HA 0.031 4.686 4.640 0.025 0.000 0.217 185 D C 0.480 176.868 176.300 0.146 0.000 1.081 185 D CA -0.085 53.976 54.000 0.101 0.000 0.842 185 D CB 0.135 40.990 40.800 0.091 0.000 0.934 185 D HN 0.291 nan 8.370 nan 0.000 0.511 186 Q N 1.398 121.271 119.800 0.120 0.000 2.266 186 Q HA 0.432 4.786 4.340 0.025 0.000 0.261 186 Q C -2.367 173.669 176.000 0.061 0.000 0.985 186 Q CA -1.885 53.979 55.803 0.102 0.000 0.873 186 Q CB 2.139 30.921 28.738 0.073 0.000 1.306 186 Q HN 0.150 nan 8.270 nan 0.000 0.447 187 P HA 0.043 nan 4.420 nan 0.000 0.279 187 P C 0.326 177.601 177.300 -0.042 0.000 1.252 187 P CA -0.316 62.796 63.100 0.019 0.000 0.811 187 P CB 1.148 32.876 31.700 0.047 0.000 1.035 188 T N -0.548 113.978 114.554 -0.047 0.000 2.788 188 T HA 0.021 4.386 4.350 0.025 0.000 0.268 188 T C 0.880 175.544 174.700 -0.060 0.000 1.044 188 T CA 0.901 62.956 62.100 -0.076 0.000 1.139 188 T CB -0.338 68.498 68.868 -0.054 0.000 0.867 188 T HN 0.301 nan 8.240 nan 0.000 0.454 189 L N 0.451 121.656 121.223 -0.030 0.000 2.415 189 L HA 0.432 4.787 4.340 0.025 0.000 0.256 189 L C -1.197 175.670 176.870 -0.005 0.000 1.010 189 L CA -1.368 53.460 54.840 -0.020 0.000 0.826 189 L CB 2.177 44.228 42.059 -0.014 0.000 1.405 189 L HN -0.063 nan 8.230 nan 0.000 0.410 190 D N 1.464 121.862 120.400 -0.002 0.000 2.531 190 D HA 0.237 4.892 4.640 0.025 0.000 0.239 190 D C -0.080 176.229 176.300 0.014 0.000 1.144 190 D CA 0.945 54.949 54.000 0.007 0.000 0.869 190 D CB 0.968 41.770 40.800 0.002 0.000 1.160 190 D HN 0.417 nan 8.370 nan 0.000 0.484 191 T N 1.266 115.838 114.554 0.029 0.000 2.827 191 T HA 0.258 4.622 4.350 0.025 0.000 0.328 191 T C -0.681 174.053 174.700 0.057 0.000 1.598 191 T CA -0.863 61.257 62.100 0.033 0.000 1.043 191 T CB 0.863 69.746 68.868 0.026 0.000 1.447 191 T HN 0.299 nan 8.240 nan 0.000 0.491 192 M N 4.441 124.066 119.600 0.041 0.000 2.207 192 M HA 0.155 4.650 4.480 0.025 0.000 0.392 192 M C -0.691 175.666 176.300 0.095 0.000 1.286 192 M CA 1.104 56.433 55.300 0.048 0.000 0.828 192 M CB -0.458 32.153 32.600 0.017 0.000 1.903 192 M HN 0.691 nan 8.290 nan 0.000 0.499 193 H N 3.708 122.774 119.070 -0.006 0.000 3.068 193 H HA 0.299 4.872 4.556 0.029 0.000 0.342 193 H C -0.269 175.057 175.328 -0.004 0.000 1.284 193 H CA -0.614 55.433 56.048 -0.002 0.000 1.181 193 H CB 1.157 30.922 29.762 0.004 0.000 1.898 193 H HN 0.761 nan 8.280 nan 0.000 0.540 194 K N 0.855 121.491 120.400 0.395 0.000 2.147 194 K HA -0.098 4.236 4.320 0.025 0.000 0.205 194 K C 0.044 176.764 176.600 0.200 0.000 1.049 194 K CA 1.144 57.578 56.287 0.245 0.000 0.936 194 K CB -0.012 32.586 32.500 0.164 0.000 0.722 194 K HN 0.447 nan 8.250 nan 0.000 0.446 195 D N -0.012 120.520 120.400 0.219 0.000 2.303 195 D HA 0.095 4.749 4.640 0.025 0.000 0.236 195 D C 0.698 176.900 176.300 -0.163 0.000 1.068 195 D CA -0.355 53.620 54.000 -0.041 0.000 0.830 195 D CB 1.094 41.847 40.800 -0.077 0.000 1.109 195 D HN -0.290 nan 8.370 nan 0.000 0.496 196 L N 3.962 125.107 121.223 -0.131 0.000 2.141 196 L HA -0.067 4.288 4.340 0.025 0.000 0.209 196 L C 1.323 178.082 176.870 -0.186 0.000 1.094 196 L CA 1.410 56.149 54.840 -0.168 0.000 0.763 196 L CB -1.017 40.912 42.059 -0.216 0.000 0.908 196 L HN 0.611 nan 8.230 nan 0.000 0.437 197 Y N -0.115 120.124 120.300 -0.102 0.000 2.097 197 Y HA -0.217 4.330 4.550 -0.005 0.000 0.282 197 Y C 2.626 178.441 175.900 -0.142 0.000 1.152 197 Y CA 1.433 59.476 58.100 -0.094 0.000 1.136 197 Y CB -0.529 37.888 38.460 -0.073 0.000 0.975 197 Y HN 0.064 nan 8.280 nan 0.000 0.498 198 R N -0.182 120.252 120.500 -0.111 0.000 2.316 198 R HA 0.032 4.386 4.340 0.025 0.000 0.202 198 R C 2.065 178.210 176.300 -0.259 0.000 1.029 198 R CA 0.525 56.467 56.100 -0.264 0.000 1.018 198 R CB -0.294 29.702 30.300 -0.507 0.000 0.888 198 R HN 0.280 nan 8.270 nan 0.000 0.471 199 A N 0.941 123.644 122.820 -0.195 0.000 2.168 199 A HA -0.027 4.308 4.320 0.025 0.000 0.215 199 A C 0.511 178.101 177.584 0.012 0.000 1.152 199 A CA 0.658 52.690 52.037 -0.008 0.000 0.716 199 A CB 0.053 19.059 19.000 0.010 0.000 0.794 199 A HN 0.000 nan 8.150 nan 0.000 0.465 200 R N -0.250 120.249 120.500 -0.002 0.000 2.486 200 R HA 0.534 4.888 4.340 0.025 0.000 0.286 200 R C 0.162 176.460 176.300 -0.002 0.000 0.999 200 R CA -0.157 55.946 56.100 0.006 0.000 0.993 200 R CB 0.235 30.546 30.300 0.019 0.000 1.084 200 R HN 0.191 nan 8.270 nan 0.000 0.487 201 A N 1.968 124.781 122.820 -0.011 0.000 2.572 201 A HA 0.096 4.431 4.320 0.025 0.000 0.256 201 A C 1.409 178.957 177.584 -0.059 0.000 1.041 201 A CA 0.861 52.877 52.037 -0.036 0.000 0.790 201 A CB -0.209 18.773 19.000 -0.029 0.000 0.947 201 A HN 0.858 nan 8.150 nan 0.000 0.518 202 A N 3.005 125.752 122.820 -0.122 0.000 1.969 202 A HA 0.217 4.551 4.320 0.025 0.000 0.218 202 A C 1.923 179.390 177.584 -0.195 0.000 1.169 202 A CA 1.837 53.766 52.037 -0.180 0.000 0.635 202 A CB -0.219 18.570 19.000 -0.352 0.000 0.810 202 A HN 1.859 nan 8.150 nan 0.000 0.445 203 A N -1.278 121.410 122.820 -0.221 0.000 2.500 203 A HA 0.584 4.919 4.320 0.025 0.000 0.267 203 A C 1.194 178.776 177.584 -0.005 0.000 1.290 203 A CA -0.150 51.832 52.037 -0.092 0.000 0.928 203 A CB -0.143 18.783 19.000 -0.122 0.000 1.066 203 A HN 0.370 nan 8.150 nan 0.000 0.516 204 L N -1.023 120.193 121.223 -0.012 0.000 2.731 204 L HA 0.279 4.634 4.340 0.025 0.000 0.240 204 L C 0.056 176.939 176.870 0.022 0.000 1.120 204 L CA 0.239 55.083 54.840 0.007 0.000 0.913 204 L CB 0.518 42.575 42.059 -0.005 0.000 1.213 204 L HN 0.215 nan 8.230 nan 0.000 0.515 205 S N -0.269 115.451 115.700 0.033 0.000 2.607 205 S HA 0.562 5.047 4.470 0.025 0.000 0.273 205 S C -0.521 174.114 174.600 0.057 0.000 1.148 205 S CA -0.675 57.550 58.200 0.042 0.000 0.833 205 S CB 2.337 65.560 63.200 0.039 0.000 1.130 205 S HN -0.010 nan 8.310 nan 0.000 0.470 206 M N 2.273 121.903 119.600 0.051 0.000 2.162 206 M HA 0.432 4.927 4.480 0.025 0.000 0.356 206 M C -0.986 175.339 176.300 0.042 0.000 1.303 206 M CA 0.405 55.734 55.300 0.049 0.000 1.116 206 M CB -0.107 32.517 32.600 0.040 0.000 1.632 206 M HN 0.417 nan 8.290 nan 0.000 0.469 207 I N 5.411 126.001 120.570 0.033 0.000 2.448 207 I HA 0.346 4.531 4.170 0.025 0.000 0.281 207 I C -2.300 173.769 176.117 -0.080 0.000 1.027 207 I CA -2.124 59.184 61.300 0.014 0.000 1.111 207 I CB 1.757 39.783 38.000 0.043 0.000 1.236 207 I HN 0.315 nan 8.210 nan 0.000 0.452 208 P HA 0.082 nan 4.420 nan 0.000 0.265 208 P C -0.371 176.596 177.300 -0.554 0.000 1.193 208 P CA 0.355 63.223 63.100 -0.386 0.000 0.765 208 P CB 0.705 32.079 31.700 -0.543 0.000 0.823 209 T N 0.909 115.268 114.554 -0.324 0.000 2.942 209 T HA 0.429 4.794 4.350 0.025 0.000 0.327 209 T C -0.791 173.833 174.700 -0.127 0.000 1.360 209 T CA -0.551 61.410 62.100 -0.231 0.000 1.055 209 T CB 0.664 69.452 68.868 -0.133 0.000 1.261 209 T HN 0.330 nan 8.240 nan 0.000 0.485 210 S N 1.658 117.312 115.700 -0.076 0.000 2.632 210 S HA 0.794 5.279 4.470 0.025 0.000 0.271 210 S C -0.117 174.456 174.600 -0.045 0.000 1.260 210 S CA -0.497 57.679 58.200 -0.040 0.000 1.010 210 S CB 1.652 64.849 63.200 -0.006 0.000 0.965 210 S HN 0.825 nan 8.310 nan 0.000 0.534 211 T N -0.111 114.416 114.554 -0.045 0.000 2.956 211 T HA 0.579 4.943 4.350 0.025 0.000 0.312 211 T C 0.522 175.192 174.700 -0.051 0.000 1.151 211 T CA -0.170 61.897 62.100 -0.054 0.000 1.024 211 T CB 1.085 69.915 68.868 -0.063 0.000 1.140 211 T HN 0.949 nan 8.240 nan 0.000 0.473 212 G N 1.511 110.284 108.800 -0.045 0.000 3.371 212 G HA2 0.438 4.413 3.960 0.025 0.000 0.248 212 G HA3 0.438 4.413 3.960 0.025 0.000 0.248 212 G C 1.319 176.188 174.900 -0.051 0.000 1.161 212 G CA 0.468 45.544 45.100 -0.041 0.000 0.796 212 G HN 0.947 nan 8.290 nan 0.000 0.539 213 A N 0.728 123.508 122.820 -0.066 0.000 1.969 213 A HA 0.349 4.683 4.320 0.025 0.000 0.218 213 A C 2.641 180.174 177.584 -0.086 0.000 1.169 213 A CA 1.834 53.827 52.037 -0.073 0.000 0.635 213 A CB -0.285 18.666 19.000 -0.081 0.000 0.810 213 A HN 0.573 nan 8.150 nan 0.000 0.445 214 A N 0.024 122.779 122.820 -0.107 0.000 1.929 214 A HA -0.068 4.267 4.320 0.025 0.000 0.216 214 A C 2.059 179.596 177.584 -0.078 0.000 1.176 214 A CA 1.521 53.491 52.037 -0.112 0.000 0.628 214 A CB -0.352 18.551 19.000 -0.162 0.000 0.816 214 A HN 0.508 nan 8.150 nan 0.000 0.444 215 K N -0.055 120.309 120.400 -0.060 0.000 2.063 215 K HA -0.132 4.203 4.320 0.025 0.000 0.208 215 K C 2.180 178.759 176.600 -0.035 0.000 1.048 215 K CA 1.316 57.580 56.287 -0.038 0.000 0.928 215 K CB -0.341 32.142 32.500 -0.027 0.000 0.713 215 K HN 0.432 nan 8.250 nan 0.000 0.442 216 A N 0.885 123.683 122.820 -0.037 0.000 2.067 216 A HA -0.072 4.263 4.320 0.025 0.000 0.219 216 A C 2.257 179.821 177.584 -0.034 0.000 1.158 216 A CA 1.014 53.033 52.037 -0.029 0.000 0.661 216 A CB -0.331 18.655 19.000 -0.024 0.000 0.801 216 A HN 0.079 nan 8.150 nan 0.000 0.452 217 V N -0.340 119.546 119.914 -0.046 0.000 2.548 217 V HA -0.116 4.019 4.120 0.025 0.000 0.249 217 V C 2.652 178.719 176.094 -0.045 0.000 1.055 217 V CA 1.655 63.925 62.300 -0.050 0.000 1.065 217 V CB -0.939 30.843 31.823 -0.068 0.000 0.681 217 V HN 0.606 nan 8.190 nan 0.000 0.462 218 G N 0.485 109.260 108.800 -0.041 0.000 2.559 218 G HA2 -0.154 3.821 3.960 0.025 0.000 0.216 218 G HA3 -0.154 3.821 3.960 0.025 0.000 0.216 218 G C 1.425 176.309 174.900 -0.027 0.000 1.126 218 G CA 1.053 46.133 45.100 -0.034 0.000 0.778 218 G HN 0.529 nan 8.290 nan 0.000 0.543 219 L N 0.784 121.991 121.223 -0.026 0.000 2.253 219 L HA 0.174 4.529 4.340 0.025 0.000 0.205 219 L C 2.573 179.427 176.870 -0.026 0.000 1.078 219 L CA 1.577 56.404 54.840 -0.023 0.000 0.805 219 L CB -1.292 40.756 42.059 -0.018 0.000 0.963 219 L HN 0.129 nan 8.230 nan 0.000 0.459 220 V N -1.524 118.373 119.914 -0.029 0.000 2.515 220 V HA 0.067 4.202 4.120 0.025 0.000 0.250 220 V C 1.322 177.395 176.094 -0.034 0.000 1.058 220 V CA 0.900 63.181 62.300 -0.032 0.000 1.064 220 V CB -0.780 31.025 31.823 -0.030 0.000 0.675 220 V HN 0.307 nan 8.190 nan 0.000 0.461 221 L N 1.949 123.151 121.223 -0.036 0.000 2.433 221 L HA 0.406 4.761 4.340 0.025 0.000 0.256 221 L C -1.542 175.309 176.870 -0.033 0.000 1.063 221 L CA -1.496 53.322 54.840 -0.038 0.000 0.922 221 L CB 2.075 44.106 42.059 -0.047 0.000 1.238 221 L HN 0.032 nan 8.230 nan 0.000 0.466 222 P HA -0.227 nan 4.420 nan 0.000 0.218 222 P C 1.019 178.307 177.300 -0.020 0.000 1.148 222 P CA 1.242 64.330 63.100 -0.020 0.000 0.822 222 P CB 0.186 31.876 31.700 -0.016 0.000 0.784 223 E N 0.311 120.497 120.200 -0.023 0.000 2.510 223 E HA -0.128 4.237 4.350 0.025 0.000 0.202 223 E C 1.445 178.029 176.600 -0.026 0.000 1.072 223 E CA 0.712 57.098 56.400 -0.022 0.000 0.883 223 E CB -0.869 28.817 29.700 -0.024 0.000 0.818 223 E HN 0.367 nan 8.360 nan 0.000 0.548 224 L N 0.299 121.503 121.223 -0.031 0.000 2.959 224 L HA 0.245 4.599 4.340 0.025 0.000 0.259 224 L C 0.750 177.603 176.870 -0.028 0.000 1.185 224 L CA -0.474 54.345 54.840 -0.036 0.000 0.998 224 L CB 0.336 42.362 42.059 -0.054 0.000 1.337 224 L HN -0.116 nan 8.230 nan 0.000 0.555 225 K N 0.662 121.050 120.400 -0.021 0.000 2.489 225 K HA 0.141 4.476 4.320 0.025 0.000 0.278 225 K C 1.195 177.791 176.600 -0.008 0.000 1.000 225 K CA 1.078 57.356 56.287 -0.015 0.000 1.012 225 K CB 0.385 32.878 32.500 -0.011 0.000 0.903 225 K HN 0.244 nan 8.250 nan 0.000 0.485 226 G N 3.023 111.820 108.800 -0.005 0.000 2.153 226 G HA2 -0.299 3.676 3.960 0.025 0.000 0.252 226 G HA3 -0.299 3.676 3.960 0.025 0.000 0.252 226 G C 0.628 175.533 174.900 0.009 0.000 0.994 226 G CA 0.847 45.949 45.100 0.004 0.000 0.698 226 G HN 0.674 nan 8.290 nan 0.000 0.521 227 K N -1.004 119.396 120.400 0.000 0.000 2.367 227 K HA 0.539 4.874 4.320 0.025 0.000 0.195 227 K C 0.627 177.233 176.600 0.010 0.000 1.060 227 K CA 0.393 56.683 56.287 0.005 0.000 1.022 227 K CB 0.331 32.824 32.500 -0.012 0.000 0.894 227 K HN 0.390 nan 8.250 nan 0.000 0.540 228 L N 0.962 122.180 121.223 -0.009 0.000 2.439 228 L HA 0.402 4.756 4.340 0.025 0.000 0.270 228 L C -1.187 175.651 176.870 -0.053 0.000 0.972 228 L CA -0.957 53.865 54.840 -0.030 0.000 0.836 228 L CB 1.890 43.907 42.059 -0.069 0.000 1.255 228 L HN -0.067 nan 8.230 nan 0.000 0.404 229 D N 1.122 121.485 120.400 -0.062 0.000 2.449 229 D HA 0.880 5.535 4.640 0.025 0.000 0.250 229 D C -0.296 175.670 176.300 -0.556 0.000 1.050 229 D CA -0.106 53.819 54.000 -0.124 0.000 1.024 229 D CB 2.512 43.388 40.800 0.126 0.000 1.218 229 D HN 0.656 nan 8.370 nan 0.000 0.566 230 G N -1.245 107.217 108.800 -0.563 0.000 2.451 230 G HA2 0.542 4.516 3.960 0.025 0.000 0.292 230 G HA3 0.542 4.516 3.960 0.025 0.000 0.292 230 G C -1.377 173.333 174.900 -0.317 0.000 1.427 230 G CA -0.125 44.452 45.100 -0.871 0.000 0.792 230 G HN 0.871 nan 8.290 nan 0.000 0.498 231 V N -3.395 116.396 119.914 -0.205 0.000 3.202 231 V HA 1.030 5.165 4.120 0.025 0.000 0.306 231 V C 0.002 176.082 176.094 -0.024 0.000 1.283 231 V CA -0.482 61.806 62.300 -0.020 0.000 1.065 231 V CB 1.119 33.014 31.823 0.118 0.000 1.079 231 V HN 2.454 nan 8.190 nan 0.000 0.448 232 A N 0.574 123.381 122.820 -0.021 0.000 2.387 232 A HA 0.990 5.325 4.320 0.025 0.000 0.303 232 A C -0.975 176.600 177.584 -0.015 0.000 1.145 232 A CA -0.881 51.153 52.037 -0.005 0.000 0.801 232 A CB 1.679 20.668 19.000 -0.018 0.000 1.342 232 A HN 1.039 nan 8.150 nan 0.000 0.440 233 I N 1.637 122.219 120.570 0.019 0.000 2.534 233 I HA 0.301 4.486 4.170 0.025 0.000 0.286 233 I C -0.596 175.553 176.117 0.053 0.000 1.094 233 I CA -0.768 60.537 61.300 0.009 0.000 1.055 233 I CB 1.703 39.714 38.000 0.019 0.000 1.225 233 I HN 0.593 nan 8.210 nan 0.000 0.435 234 R N 5.484 126.014 120.500 0.050 0.000 2.357 234 R HA 0.660 5.014 4.340 0.025 0.000 0.296 234 R C -0.418 175.950 176.300 0.112 0.000 1.052 234 R CA -0.554 55.609 56.100 0.106 0.000 0.988 234 R CB 1.630 31.994 30.300 0.108 0.000 1.025 234 R HN 0.483 nan 8.270 nan 0.000 0.469 235 V N -0.946 119.050 119.914 0.137 0.000 3.102 235 V HA 0.515 4.650 4.120 0.025 0.000 0.312 235 V C -2.516 173.698 176.094 0.200 0.000 1.135 235 V CA -2.837 59.542 62.300 0.132 0.000 1.022 235 V CB 2.370 34.248 31.823 0.091 0.000 1.056 235 V HN 0.433 nan 8.190 nan 0.000 0.436 236 P HA 0.193 nan 4.420 nan 0.000 0.235 236 P C -0.202 177.230 177.300 0.219 0.000 1.720 236 P CA 0.669 63.953 63.100 0.306 0.000 1.003 236 P CB -0.822 30.986 31.700 0.179 0.000 1.968 237 T N -2.939 111.634 114.554 0.031 0.000 2.909 237 T HA 0.459 4.824 4.350 0.025 0.000 0.299 237 T C -2.446 171.845 174.700 -0.683 0.000 1.073 237 T CA -2.405 59.587 62.100 -0.179 0.000 0.999 237 T CB 2.550 71.365 68.868 -0.089 0.000 1.098 237 T HN -0.181 nan 8.240 nan 0.000 0.477 238 P HA 0.168 nan 4.420 nan 0.000 0.235 238 P C -0.074 176.994 177.300 -0.387 0.000 1.177 238 P CA 0.436 63.121 63.100 -0.691 0.000 0.785 238 P CB 0.070 31.615 31.700 -0.259 0.000 0.885 239 N N -1.494 117.039 118.700 -0.278 0.000 2.815 239 N HA 0.337 5.092 4.740 0.025 0.000 0.253 239 N C -1.972 173.425 175.510 -0.187 0.000 1.202 239 N CA -0.324 52.605 53.050 -0.202 0.000 0.925 239 N CB 1.228 39.603 38.487 -0.186 0.000 1.622 239 N HN -0.286 nan 8.380 nan 0.000 0.497 240 V N 0.428 120.225 119.914 -0.195 0.000 3.288 240 V HA -0.064 4.071 4.120 0.025 0.000 0.473 240 V C -0.708 175.213 176.094 -0.288 0.000 0.682 240 V CA 0.128 62.317 62.300 -0.185 0.000 2.015 240 V CB -1.340 30.428 31.823 -0.092 0.000 2.472 240 V HN 0.801 nan 8.190 nan 0.000 0.499 241 S N 2.329 117.727 115.700 -0.503 0.000 2.740 241 S HA 0.952 5.437 4.470 0.025 0.000 0.300 241 S C -0.583 173.816 174.600 -0.336 0.000 1.147 241 S CA -0.340 57.480 58.200 -0.632 0.000 0.871 241 S CB 2.609 64.983 63.200 -1.377 0.000 1.173 241 S HN 1.528 nan 8.310 nan 0.000 0.510 242 V N 0.917 120.736 119.914 -0.158 0.000 3.087 242 V HA 0.652 4.787 4.120 0.025 0.000 0.306 242 V C -1.637 174.461 176.094 0.007 0.000 1.187 242 V CA -0.512 61.697 62.300 -0.150 0.000 0.999 242 V CB 2.190 33.579 31.823 -0.724 0.000 1.049 242 V HN 0.670 nan 8.190 nan 0.000 0.431 243 V N 4.340 124.213 119.914 -0.068 0.000 2.370 243 V HA 0.492 4.627 4.120 0.025 0.000 0.283 243 V C -0.704 175.289 176.094 -0.169 0.000 1.023 243 V CA -0.390 61.867 62.300 -0.072 0.000 0.857 243 V CB 1.653 33.427 31.823 -0.081 0.000 0.985 243 V HN 0.882 nan 8.190 nan 0.000 0.443 244 D N 4.885 125.215 120.400 -0.118 0.000 2.460 244 D HA 0.407 5.061 4.640 0.025 0.000 0.232 244 D C -1.010 175.271 176.300 -0.031 0.000 1.079 244 D CA -0.274 53.660 54.000 -0.109 0.000 0.864 244 D CB 1.549 42.294 40.800 -0.093 0.000 1.048 244 D HN 0.343 nan 8.370 nan 0.000 0.523 245 L N 3.130 124.349 121.223 -0.006 0.000 2.341 245 L HA 0.578 4.933 4.340 0.025 0.000 0.278 245 L C -0.765 176.193 176.870 0.147 0.000 1.005 245 L CA -0.150 54.736 54.840 0.077 0.000 0.818 245 L CB 2.167 44.279 42.059 0.089 0.000 1.259 245 L HN 0.174 nan 8.230 nan 0.000 0.418 246 T N 6.188 120.849 114.554 0.178 0.000 2.809 246 T HA 0.663 5.027 4.350 0.025 0.000 0.284 246 T C -0.863 173.972 174.700 0.225 0.000 0.992 246 T CA -0.106 62.075 62.100 0.134 0.000 0.957 246 T CB 0.444 69.356 68.868 0.073 0.000 0.942 246 T HN 0.452 nan 8.240 nan 0.000 0.439 247 F N 1.604 121.576 119.950 0.037 0.000 2.650 247 F HA 0.821 5.362 4.527 0.023 0.000 0.320 247 F C -1.392 174.424 175.800 0.027 0.000 1.091 247 F CA -1.704 56.318 58.000 0.036 0.000 0.962 247 F CB 0.966 39.983 39.000 0.028 0.000 1.363 247 F HN 0.140 nan 8.300 nan 0.000 0.482 248 I N 2.718 123.391 120.570 0.172 0.000 2.315 248 I HA 0.485 4.670 4.170 0.025 0.000 0.291 248 I C 0.497 176.747 176.117 0.222 0.000 1.006 248 I CA -0.954 60.390 61.300 0.074 0.000 1.265 248 I CB 0.477 38.520 38.000 0.072 0.000 1.387 248 I HN 0.890 nan 8.210 nan 0.000 0.475 249 A N 5.987 128.873 122.820 0.110 0.000 2.351 249 A HA 0.308 4.643 4.320 0.025 0.000 0.257 249 A C 1.142 178.793 177.584 0.112 0.000 1.087 249 A CA -0.283 51.871 52.037 0.196 0.000 0.798 249 A CB 0.439 19.523 19.000 0.140 0.000 1.033 249 A HN 0.669 nan 8.150 nan 0.000 0.488 250 K N -0.300 120.163 120.400 0.106 0.000 2.288 250 K HA -0.033 4.302 4.320 0.025 0.000 0.201 250 K C 0.760 177.386 176.600 0.043 0.000 1.048 250 K CA 1.343 57.667 56.287 0.063 0.000 0.956 250 K CB -0.074 32.457 32.500 0.052 0.000 0.746 250 K HN 0.790 nan 8.250 nan 0.000 0.461 251 R N -1.423 119.104 120.500 0.044 0.000 2.739 251 R HA 0.357 4.712 4.340 0.025 0.000 0.271 251 R C -1.127 175.186 176.300 0.022 0.000 1.010 251 R CA -0.893 55.224 56.100 0.028 0.000 0.897 251 R CB 0.890 31.204 30.300 0.024 0.000 1.236 251 R HN -0.180 nan 8.270 nan 0.000 0.466 252 E N 0.642 120.848 120.200 0.010 0.000 2.415 252 E HA 0.100 4.465 4.350 0.025 0.000 0.262 252 E C -0.690 175.913 176.600 0.006 0.000 1.038 252 E CA 0.839 57.241 56.400 0.002 0.000 0.921 252 E CB 1.013 30.712 29.700 -0.001 0.000 0.950 252 E HN 0.543 nan 8.360 nan 0.000 0.438 253 T N 0.727 115.281 114.554 -0.000 0.000 2.648 253 T HA 0.489 4.853 4.350 0.025 0.000 0.304 253 T C -1.349 173.350 174.700 -0.003 0.000 1.312 253 T CA -0.146 61.957 62.100 0.005 0.000 1.023 253 T CB 1.382 70.263 68.868 0.021 0.000 1.612 253 T HN 0.592 nan 8.240 nan 0.000 0.487 254 T N -1.080 113.476 114.554 0.004 0.000 2.883 254 T HA 0.574 4.938 4.350 0.025 0.000 0.296 254 T C 1.284 175.991 174.700 0.012 0.000 1.117 254 T CA -0.132 61.969 62.100 0.002 0.000 1.006 254 T CB 0.960 69.830 68.868 0.003 0.000 1.191 254 T HN 0.362 nan 8.240 nan 0.000 0.508 255 V N 1.411 121.334 119.914 0.015 0.000 2.233 255 V HA -0.238 3.896 4.120 0.025 0.000 0.252 255 V C 2.674 178.790 176.094 0.036 0.000 1.063 255 V CA 2.560 64.880 62.300 0.033 0.000 1.032 255 V CB -1.127 30.716 31.823 0.033 0.000 0.645 255 V HN 0.956 nan 8.190 nan 0.000 0.446 256 E N -0.142 120.071 120.200 0.022 0.000 2.118 256 E HA -0.232 4.132 4.350 0.025 0.000 0.195 256 E C 2.148 178.745 176.600 -0.004 0.000 0.992 256 E CA 1.537 57.943 56.400 0.010 0.000 0.804 256 E CB -0.348 29.356 29.700 0.006 0.000 0.741 256 E HN 0.795 nan 8.360 nan 0.000 0.458 257 E N 0.447 120.647 120.200 -0.001 0.000 2.047 257 E HA -0.157 4.208 4.350 0.025 0.000 0.191 257 E C 1.947 178.538 176.600 -0.014 0.000 0.987 257 E CA 1.243 57.638 56.400 -0.008 0.000 0.799 257 E CB 0.078 29.778 29.700 0.001 0.000 0.752 257 E HN 0.088 nan 8.360 nan 0.000 0.449 258 V N 1.794 121.715 119.914 0.012 0.000 2.255 258 V HA -0.348 3.787 4.120 0.025 0.000 0.247 258 V C 2.026 178.084 176.094 -0.059 0.000 1.051 258 V CA 2.444 64.757 62.300 0.021 0.000 1.018 258 V CB -0.882 31.004 31.823 0.105 0.000 0.641 258 V HN 0.376 nan 8.190 nan 0.000 0.445 259 N N 0.485 119.172 118.700 -0.021 0.000 2.084 259 N HA -0.241 4.514 4.740 0.025 0.000 0.190 259 N C 1.816 177.219 175.510 -0.178 0.000 1.030 259 N CA 1.484 54.487 53.050 -0.078 0.000 0.849 259 N CB -0.311 38.185 38.487 0.015 0.000 1.012 259 N HN 0.555 nan 8.380 nan 0.000 0.423 260 N N 1.261 119.891 118.700 -0.118 0.000 2.149 260 N HA -0.123 4.632 4.740 0.025 0.000 0.188 260 N C 1.486 176.909 175.510 -0.146 0.000 1.019 260 N CA 1.420 54.393 53.050 -0.130 0.000 0.857 260 N CB -0.153 38.289 38.487 -0.076 0.000 0.997 260 N HN 0.234 nan 8.380 nan 0.000 0.426 261 A N 0.321 123.060 122.820 -0.135 0.000 1.969 261 A HA 0.001 4.336 4.320 0.025 0.000 0.218 261 A C 2.165 179.637 177.584 -0.185 0.000 1.169 261 A CA 0.839 52.800 52.037 -0.128 0.000 0.635 261 A CB -0.455 18.486 19.000 -0.098 0.000 0.810 261 A HN 0.345 nan 8.150 nan 0.000 0.445 262 I N -0.291 120.099 120.570 -0.299 0.000 2.286 262 I HA -0.170 4.015 4.170 0.025 0.000 0.245 262 I C 2.545 178.498 176.117 -0.273 0.000 1.104 262 I CA 1.242 62.312 61.300 -0.384 0.000 1.397 262 I CB -1.119 36.387 38.000 -0.822 0.000 1.072 262 I HN 0.375 nan 8.210 nan 0.000 0.417 263 R N 0.687 120.967 120.500 -0.366 0.000 2.091 263 R HA -0.191 4.163 4.340 0.025 0.000 0.238 263 R C 2.091 178.321 176.300 -0.118 0.000 1.136 263 R CA 1.396 57.256 56.100 -0.400 0.000 0.959 263 R CB -0.256 29.706 30.300 -0.562 0.000 0.856 263 R HN 0.457 nan 8.270 nan 0.000 0.437 264 E N 0.246 120.383 120.200 -0.105 0.000 2.152 264 E HA -0.111 4.254 4.350 0.025 0.000 0.192 264 E C 1.988 178.577 176.600 -0.018 0.000 0.983 264 E CA 0.891 57.265 56.400 -0.043 0.000 0.818 264 E CB 0.015 29.687 29.700 -0.046 0.000 0.758 264 E HN 0.364 nan 8.360 nan 0.000 0.467 265 A N 1.317 124.116 122.820 -0.036 0.000 1.873 265 A HA -0.087 4.247 4.320 0.025 0.000 0.215 265 A C 2.371 179.978 177.584 0.037 0.000 1.186 265 A CA 1.588 53.618 52.037 -0.012 0.000 0.616 265 A CB -0.634 18.344 19.000 -0.038 0.000 0.823 265 A HN 0.295 nan 8.150 nan 0.000 0.442 266 A N -0.183 122.682 122.820 0.076 0.000 1.972 266 A HA -0.141 4.194 4.320 0.025 0.000 0.219 266 A C 1.764 179.448 177.584 0.167 0.000 1.169 266 A CA 1.652 53.788 52.037 0.165 0.000 0.635 266 A CB -0.462 18.722 19.000 0.305 0.000 0.810 266 A HN 0.513 nan 8.150 nan 0.000 0.446 267 N N -0.769 118.017 118.700 0.144 0.000 2.412 267 N HA 0.101 4.855 4.740 0.025 0.000 0.184 267 N C 1.116 176.672 175.510 0.077 0.000 1.101 267 N CA 0.987 54.112 53.050 0.126 0.000 0.881 267 N CB 0.505 39.070 38.487 0.129 0.000 0.969 267 N HN 0.503 nan 8.380 nan 0.000 0.459 268 G N 0.022 108.857 108.800 0.058 0.000 2.710 268 G HA2 0.059 4.033 3.960 0.025 0.000 0.198 268 G HA3 0.059 4.033 3.960 0.025 0.000 0.198 268 G C 1.017 175.934 174.900 0.029 0.000 1.797 268 G CA -0.105 45.017 45.100 0.036 0.000 0.759 268 G HN 0.028 nan 8.290 nan 0.000 0.808 269 R N -0.234 120.274 120.500 0.014 0.000 2.140 269 R HA -0.032 4.323 4.340 0.025 0.000 0.250 269 R C 1.502 177.808 176.300 0.010 0.000 1.150 269 R CA 1.557 57.659 56.100 0.002 0.000 0.966 269 R CB -0.466 29.827 30.300 -0.011 0.000 0.869 269 R HN 0.313 nan 8.270 nan 0.000 0.445 270 L N 1.053 122.294 121.223 0.029 0.000 2.848 270 L HA 0.212 4.567 4.340 0.025 0.000 0.240 270 L C 0.117 177.039 176.870 0.087 0.000 1.232 270 L CA -0.333 54.537 54.840 0.049 0.000 1.031 270 L CB 0.276 42.365 42.059 0.050 0.000 1.338 270 L HN 0.056 nan 8.230 nan 0.000 0.509 271 K N 0.801 121.249 120.400 0.079 0.000 2.472 271 K HA 0.174 4.509 4.320 0.025 0.000 0.280 271 K C 1.261 177.904 176.600 0.070 0.000 1.028 271 K CA 1.073 57.417 56.287 0.095 0.000 1.045 271 K CB 0.373 32.919 32.500 0.077 0.000 0.902 271 K HN 0.307 nan 8.250 nan 0.000 0.478 272 G N 3.573 112.415 108.800 0.071 0.000 2.225 272 G HA2 -0.277 3.698 3.960 0.025 0.000 0.254 272 G HA3 -0.277 3.698 3.960 0.025 0.000 0.254 272 G C 0.655 175.461 174.900 -0.157 0.000 0.988 272 G CA 0.470 45.493 45.100 -0.129 0.000 0.625 272 G HN 0.627 nan 8.290 nan 0.000 0.527 273 I N -0.572 120.038 120.570 0.067 0.000 2.899 273 I HA 0.415 4.600 4.170 0.025 0.000 0.257 273 I C 0.870 177.138 176.117 0.251 0.000 1.115 273 I CA 0.191 61.564 61.300 0.121 0.000 1.451 273 I CB 0.215 38.286 38.000 0.118 0.000 1.251 273 I HN 0.191 nan 8.210 nan 0.000 0.456 274 L N 1.101 122.475 121.223 0.251 0.000 2.296 274 L HA 0.767 5.122 4.340 0.025 0.000 0.286 274 L C -0.070 176.978 176.870 0.297 0.000 1.023 274 L CA -0.062 54.930 54.840 0.254 0.000 0.812 274 L CB 1.039 43.189 42.059 0.152 0.000 1.223 274 L HN 0.081 nan 8.230 nan 0.000 0.421 275 G N 3.232 112.136 108.800 0.173 0.000 3.013 275 G HA2 0.640 4.615 3.960 0.025 0.000 0.278 275 G HA3 0.640 4.615 3.960 0.025 0.000 0.278 275 G C -1.811 173.159 174.900 0.117 0.000 1.353 275 G CA -0.361 44.703 45.100 -0.059 0.000 1.043 275 G HN 0.782 nan 8.290 nan 0.000 0.523 276 Y N -2.654 117.658 120.300 0.020 0.000 2.625 276 Y HA 0.801 5.365 4.550 0.024 0.000 0.338 276 Y C -0.597 175.366 175.900 0.105 0.000 1.123 276 Y CA -1.302 56.873 58.100 0.126 0.000 1.046 276 Y CB 1.729 40.280 38.460 0.151 0.000 1.299 276 Y HN 0.660 nan 8.280 nan 0.000 0.464 277 T N 0.613 115.319 114.554 0.253 0.000 2.876 277 T HA 0.340 4.705 4.350 0.025 0.000 0.289 277 T C -0.700 174.142 174.700 0.236 0.000 1.014 277 T CA -0.527 61.658 62.100 0.142 0.000 0.986 277 T CB 1.015 69.936 68.868 0.089 0.000 1.021 277 T HN 0.806 nan 8.240 nan 0.000 0.458 278 D N 2.850 123.379 120.400 0.215 0.000 2.363 278 D HA 0.215 4.869 4.640 0.025 0.000 0.214 278 D C 0.434 176.803 176.300 0.114 0.000 1.093 278 D CA 0.199 54.317 54.000 0.197 0.000 0.837 278 D CB 0.841 41.770 40.800 0.214 0.000 0.948 278 D HN 0.642 nan 8.370 nan 0.000 0.507 279 E N 0.293 120.527 120.200 0.058 0.000 2.284 279 E HA 0.334 4.699 4.350 0.025 0.000 0.255 279 E C -0.090 176.545 176.600 0.058 0.000 1.052 279 E CA -0.722 55.703 56.400 0.043 0.000 0.904 279 E CB 1.409 31.112 29.700 0.005 0.000 1.217 279 E HN -0.238 nan 8.360 nan 0.000 0.438 280 K N 1.508 121.960 120.400 0.087 0.000 2.363 280 K HA 0.280 4.615 4.320 0.025 0.000 0.240 280 K C -0.562 176.118 176.600 0.133 0.000 1.169 280 K CA -0.085 56.301 56.287 0.165 0.000 1.131 280 K CB -0.093 32.487 32.500 0.133 0.000 1.771 280 K HN 0.171 nan 8.250 nan 0.000 0.380 281 L N 1.176 122.482 121.223 0.137 0.000 2.431 281 L HA 0.534 4.889 4.340 0.025 0.000 0.260 281 L C 0.429 177.396 176.870 0.161 0.000 1.098 281 L CA -1.103 53.760 54.840 0.038 0.000 0.800 281 L CB 1.052 43.033 42.059 -0.129 0.000 1.210 281 L HN 0.136 nan 8.230 nan 0.000 0.465 282 V N -2.722 117.158 119.914 -0.057 0.000 3.155 282 V HA 0.399 4.534 4.120 0.025 0.000 0.313 282 V C 0.860 176.724 176.094 -0.383 0.000 1.162 282 V CA 0.004 62.249 62.300 -0.091 0.000 1.048 282 V CB 1.455 33.267 31.823 -0.017 0.000 1.092 282 V HN 0.886 nan 8.190 nan 0.000 0.447 283 S N -1.084 114.346 115.700 -0.450 0.000 2.383 283 S HA -0.289 4.195 4.470 0.025 0.000 0.229 283 S C 1.777 176.232 174.600 -0.242 0.000 1.030 283 S CA 2.011 59.886 58.200 -0.542 0.000 1.002 283 S CB -1.042 62.054 63.200 -0.174 0.000 0.829 283 S HN 1.018 nan 8.310 nan 0.000 0.467 284 H N 1.613 120.542 119.070 -0.234 0.000 2.491 284 H HA -0.009 4.561 4.556 0.024 0.000 0.290 284 H C 0.902 176.063 175.328 -0.279 0.000 1.050 284 H CA 1.422 57.348 56.048 -0.203 0.000 1.309 284 H CB -0.304 29.361 29.762 -0.162 0.000 1.392 284 H HN 0.454 nan 8.280 nan 0.000 0.554 285 D N 0.105 120.286 120.400 -0.365 0.000 2.351 285 D HA -0.124 4.531 4.640 0.025 0.000 0.216 285 D C 0.776 176.544 176.300 -0.887 0.000 0.968 285 D CA 0.688 54.309 54.000 -0.631 0.000 0.899 285 D CB -0.236 40.077 40.800 -0.812 0.000 0.907 285 D HN 0.427 nan 8.370 nan 0.000 0.514 286 F N -0.098 119.656 119.950 -0.327 0.000 2.653 286 F HA 0.161 4.702 4.527 0.025 0.000 0.304 286 F C 0.780 176.472 175.800 -0.180 0.000 1.092 286 F CA -0.894 56.972 58.000 -0.223 0.000 1.279 286 F CB -0.349 38.522 39.000 -0.214 0.000 1.044 286 F HN -0.312 nan 8.300 nan 0.000 0.564 287 N N 0.732 119.289 118.700 -0.238 0.000 2.447 287 N HA -0.059 4.696 4.740 0.025 0.000 0.263 287 N C 0.327 175.783 175.510 -0.091 0.000 1.226 287 N CA 0.900 53.789 53.050 -0.268 0.000 0.906 287 N CB -0.129 37.953 38.487 -0.675 0.000 1.060 287 N HN 0.296 nan 8.380 nan 0.000 0.468 288 H N -0.045 118.929 119.070 -0.161 0.000 2.941 288 H HA -0.187 4.384 4.556 0.024 0.000 0.279 288 H C -1.227 173.966 175.328 -0.225 0.000 1.247 288 H CA 1.086 56.878 56.048 -0.426 0.000 1.129 288 H CB -1.185 28.291 29.762 -0.476 0.000 1.313 288 H HN 0.617 nan 8.280 nan 0.000 0.384 289 D N -0.560 119.924 120.400 0.140 0.000 2.168 289 D HA 0.328 4.983 4.640 0.025 0.000 0.246 289 D C 1.052 177.660 176.300 0.513 0.000 1.050 289 D CA 0.250 54.436 54.000 0.309 0.000 0.857 289 D CB 1.177 42.176 40.800 0.331 0.000 1.169 289 D HN 0.261 nan 8.370 nan 0.000 0.453 290 S N 2.244 118.209 115.700 0.441 0.000 2.593 290 S HA 0.019 4.504 4.470 0.025 0.000 0.217 290 S C 0.955 175.604 174.600 0.081 0.000 0.966 290 S CA -0.193 58.145 58.200 0.230 0.000 0.914 290 S CB -0.271 62.960 63.200 0.052 0.000 0.776 290 S HN 0.499 nan 8.310 nan 0.000 0.523 291 H N 1.612 120.784 119.070 0.170 0.000 2.852 291 H HA 0.187 4.757 4.556 0.024 0.000 0.362 291 H C 0.817 176.239 175.328 0.157 0.000 1.122 291 H CA 0.517 56.652 56.048 0.146 0.000 1.419 291 H CB 0.880 30.739 29.762 0.163 0.000 1.401 291 H HN 0.244 nan 8.280 nan 0.000 0.609 292 S N 0.726 116.569 115.700 0.237 0.000 2.461 292 S HA -0.039 4.446 4.470 0.025 0.000 0.228 292 S C 0.651 175.376 174.600 0.207 0.000 1.005 292 S CA 0.498 58.817 58.200 0.199 0.000 0.942 292 S CB 0.251 63.533 63.200 0.136 0.000 0.776 292 S HN 0.581 nan 8.310 nan 0.000 0.514 293 S N 0.366 116.208 115.700 0.236 0.000 2.590 293 S HA 0.434 4.919 4.470 0.025 0.000 0.286 293 S C -1.605 173.107 174.600 0.187 0.000 1.147 293 S CA -0.610 57.703 58.200 0.189 0.000 0.963 293 S CB 1.076 64.349 63.200 0.122 0.000 1.124 293 S HN -0.069 nan 8.310 nan 0.000 0.458 294 V N 5.462 125.458 119.914 0.136 0.000 2.376 294 V HA 0.496 4.631 4.120 0.025 0.000 0.287 294 V C -0.369 175.813 176.094 0.147 0.000 1.015 294 V CA -0.676 61.675 62.300 0.085 0.000 0.834 294 V CB 0.979 32.779 31.823 -0.037 0.000 1.001 294 V HN 0.855 nan 8.190 nan 0.000 0.428 295 F N 3.820 123.830 119.950 0.099 0.000 2.456 295 F HA 0.348 4.891 4.527 0.026 0.000 0.358 295 F C 0.672 176.596 175.800 0.208 0.000 1.095 295 F CA 0.010 58.087 58.000 0.128 0.000 1.216 295 F CB 0.439 39.518 39.000 0.132 0.000 1.125 295 F HN 0.614 nan 8.300 nan 0.000 0.549 296 H N 4.617 123.571 119.070 -0.193 0.000 2.821 296 H HA 0.137 4.709 4.556 0.026 0.000 0.262 296 H C 1.327 176.650 175.328 -0.009 0.000 1.402 296 H CA 0.060 56.109 56.048 0.002 0.000 1.293 296 H CB 0.639 30.395 29.762 -0.010 0.000 1.533 296 H HN 0.855 nan 8.280 nan 0.000 0.528 297 T N -0.124 114.655 114.554 0.375 0.000 2.759 297 T HA -0.241 4.124 4.350 0.025 0.000 0.269 297 T C 1.708 176.567 174.700 0.265 0.000 1.042 297 T CA 1.629 63.943 62.100 0.357 0.000 1.140 297 T CB -0.027 69.018 68.868 0.296 0.000 0.864 297 T HN 0.501 nan 8.240 nan 0.000 0.455 298 D N 0.804 121.404 120.400 0.333 0.000 2.263 298 D HA -0.074 4.581 4.640 0.025 0.000 0.208 298 D C 2.011 178.393 176.300 0.137 0.000 0.971 298 D CA 0.696 54.846 54.000 0.251 0.000 0.867 298 D CB -0.164 40.831 40.800 0.326 0.000 0.929 298 D HN 0.357 nan 8.370 nan 0.000 0.492 299 Q N -0.477 119.368 119.800 0.075 0.000 2.247 299 Q HA 0.119 4.474 4.340 0.025 0.000 0.204 299 Q C -0.136 175.821 176.000 -0.072 0.000 0.872 299 Q CA 0.141 55.885 55.803 -0.098 0.000 0.951 299 Q CB 0.656 29.196 28.738 -0.329 0.000 1.099 299 Q HN 0.163 nan 8.270 nan 0.000 0.501 300 T N 2.237 116.795 114.554 0.007 0.000 2.884 300 T HA 0.272 4.637 4.350 0.025 0.000 0.298 300 T C 0.177 174.886 174.700 0.016 0.000 0.998 300 T CA -0.012 62.110 62.100 0.037 0.000 1.124 300 T CB 0.827 69.782 68.868 0.146 0.000 0.931 300 T HN -0.151 nan 8.240 nan 0.000 0.531 301 K N 2.267 122.662 120.400 -0.008 0.000 2.468 301 K HA 0.630 4.965 4.320 0.025 0.000 0.252 301 K C -1.334 175.236 176.600 -0.050 0.000 0.932 301 K CA -0.723 55.549 56.287 -0.026 0.000 0.794 301 K CB 2.634 35.111 32.500 -0.038 0.000 1.241 301 K HN 0.330 nan 8.250 nan 0.000 0.428 302 V N 3.362 123.248 119.914 -0.045 0.000 2.656 302 V HA 0.566 4.701 4.120 0.025 0.000 0.307 302 V C -0.272 175.789 176.094 -0.056 0.000 1.051 302 V CA -0.922 61.338 62.300 -0.067 0.000 0.893 302 V CB 1.786 33.579 31.823 -0.050 0.000 0.999 302 V HN 0.781 nan 8.190 nan 0.000 0.426 303 M N 1.171 120.730 119.600 -0.068 0.000 2.457 303 M HA 0.705 5.199 4.480 0.025 0.000 0.300 303 M C -0.259 176.012 176.300 -0.048 0.000 1.141 303 M CA -0.609 54.661 55.300 -0.050 0.000 0.901 303 M CB 1.627 34.201 32.600 -0.044 0.000 1.687 303 M HN 0.583 nan 8.290 nan 0.000 0.449 304 D N 1.915 122.294 120.400 -0.034 0.000 2.686 304 D HA -0.158 4.497 4.640 0.025 0.000 0.235 304 D C 1.182 177.463 176.300 -0.032 0.000 1.160 304 D CA 2.367 56.350 54.000 -0.029 0.000 0.645 304 D CB -0.823 39.961 40.800 -0.026 0.000 1.039 304 D HN 1.290 nan 8.370 nan 0.000 0.423 305 G N -0.980 107.800 108.800 -0.034 0.000 2.562 305 G HA2 -0.439 3.536 3.960 0.025 0.000 0.241 305 G HA3 -0.439 3.536 3.960 0.025 0.000 0.241 305 G C 1.147 176.020 174.900 -0.045 0.000 1.120 305 G CA 1.463 46.545 45.100 -0.031 0.000 0.673 305 G HN 1.232 nan 8.290 nan 0.000 0.519 306 T N -2.934 111.586 114.554 -0.057 0.000 2.958 306 T HA 0.575 4.939 4.350 0.025 0.000 0.256 306 T C 1.056 175.675 174.700 -0.136 0.000 0.983 306 T CA 0.923 62.981 62.100 -0.071 0.000 0.924 306 T CB 0.264 69.111 68.868 -0.035 0.000 1.136 306 T HN 0.618 nan 8.240 nan 0.000 0.506 307 M N 3.360 122.878 119.600 -0.137 0.000 2.108 307 M HA 0.538 5.033 4.480 0.025 0.000 0.347 307 M C -1.623 174.516 176.300 -0.268 0.000 1.326 307 M CA -0.406 54.781 55.300 -0.189 0.000 1.126 307 M CB 0.601 33.133 32.600 -0.113 0.000 1.606 307 M HN -0.031 nan 8.290 nan 0.000 0.462 308 V N 5.641 125.248 119.914 -0.512 0.000 2.513 308 V HA 0.630 4.765 4.120 0.025 0.000 0.299 308 V C -0.188 175.664 176.094 -0.403 0.000 1.035 308 V CA -0.845 61.126 62.300 -0.548 0.000 0.889 308 V CB 1.691 32.941 31.823 -0.955 0.000 0.988 308 V HN 0.783 nan 8.190 nan 0.000 0.440 309 R N 4.198 124.598 120.500 -0.165 0.000 2.534 309 R HA 0.718 5.073 4.340 0.025 0.000 0.301 309 R C -1.488 174.808 176.300 -0.007 0.000 0.961 309 R CA -0.403 55.664 56.100 -0.055 0.000 0.871 309 R CB 1.848 32.114 30.300 -0.057 0.000 1.170 309 R HN 0.800 nan 8.270 nan 0.000 0.446 310 I N 0.830 121.413 120.570 0.021 0.000 3.042 310 I HA 0.644 4.829 4.170 0.025 0.000 0.310 310 I C -1.837 174.144 176.117 -0.226 0.000 1.117 310 I CA -1.183 60.073 61.300 -0.073 0.000 1.003 310 I CB 1.964 40.024 38.000 0.100 0.000 1.228 310 I HN 0.459 nan 8.210 nan 0.000 0.443 311 L N 2.409 123.362 121.223 -0.450 0.000 2.438 311 L HA 0.810 5.165 4.340 0.025 0.000 0.270 311 L C -0.951 175.539 176.870 -0.632 0.000 0.972 311 L CA 0.135 54.672 54.840 -0.506 0.000 0.831 311 L CB 1.830 43.577 42.059 -0.520 0.000 1.273 311 L HN 0.842 nan 8.230 nan 0.000 0.405 312 S N 3.645 119.018 115.700 -0.545 0.000 2.619 312 S HA 0.623 5.108 4.470 0.025 0.000 0.280 312 S C -1.586 172.819 174.600 -0.325 0.000 1.150 312 S CA -0.461 57.511 58.200 -0.379 0.000 0.978 312 S CB 0.571 63.693 63.200 -0.130 0.000 1.041 312 S HN 0.503 nan 8.310 nan 0.000 0.485 313 W N 4.091 125.287 121.300 -0.173 0.000 2.303 313 W HA 0.581 5.256 4.660 0.025 0.000 0.334 313 W C -0.265 176.278 176.519 0.039 0.000 1.197 313 W CA -0.605 56.620 57.345 -0.200 0.000 1.262 313 W CB 0.595 29.610 29.460 -0.742 0.000 1.153 313 W HN 0.674 nan 8.180 nan 0.000 0.596 314 Y N -0.292 120.095 120.300 0.145 0.000 2.386 314 Y HA 0.288 4.852 4.550 0.023 0.000 0.334 314 Y C -0.510 175.476 175.900 0.142 0.000 1.002 314 Y CA -1.652 56.527 58.100 0.133 0.000 1.068 314 Y CB 1.114 39.634 38.460 0.100 0.000 1.203 314 Y HN 0.306 nan 8.280 nan 0.000 0.443 315 D N 3.904 124.437 120.400 0.222 0.000 2.367 315 D HA -0.044 4.611 4.640 0.025 0.000 0.255 315 D C 0.528 176.961 176.300 0.221 0.000 1.300 315 D CA 0.286 54.390 54.000 0.175 0.000 0.959 315 D CB 0.152 41.116 40.800 0.273 0.000 1.064 315 D HN 0.945 nan 8.370 nan 0.000 0.509 316 N N 2.456 121.196 118.700 0.067 0.000 2.519 316 N HA -0.170 4.585 4.740 0.025 0.000 0.186 316 N C 0.952 176.591 175.510 0.214 0.000 1.062 316 N CA 0.960 54.101 53.050 0.152 0.000 0.910 316 N CB 0.177 38.629 38.487 -0.058 0.000 0.958 316 N HN 0.467 nan 8.380 nan 0.000 0.445 317 E N -0.707 119.646 120.200 0.256 0.000 2.110 317 E HA -0.025 4.339 4.350 0.025 0.000 0.193 317 E C 1.205 178.012 176.600 0.344 0.000 0.950 317 E CA 0.099 56.686 56.400 0.312 0.000 0.840 317 E CB -0.331 29.601 29.700 0.388 0.000 0.809 317 E HN 0.442 nan 8.360 nan 0.000 0.465 318 W N 1.526 122.897 121.300 0.120 0.000 2.453 318 W HA -0.007 4.668 4.660 0.023 0.000 0.289 318 W C 1.905 178.438 176.519 0.022 0.000 1.215 318 W CA 1.393 58.734 57.345 -0.007 0.000 1.297 318 W CB 0.164 29.593 29.460 -0.053 0.000 1.113 318 W HN 0.095 nan 8.180 nan 0.000 0.551 319 G N 0.136 109.062 108.800 0.210 0.000 2.404 319 G HA2 -0.337 3.638 3.960 0.025 0.000 0.215 319 G HA3 -0.337 3.638 3.960 0.025 0.000 0.215 319 G C 1.281 176.211 174.900 0.051 0.000 1.174 319 G CA 0.705 45.872 45.100 0.111 0.000 0.780 319 G HN 0.243 nan 8.290 nan 0.000 0.537 320 F N 2.054 122.013 119.950 0.016 0.000 2.216 320 F HA -0.038 4.505 4.527 0.027 0.000 0.300 320 F C 2.821 178.568 175.800 -0.089 0.000 1.085 320 F CA 1.628 59.625 58.000 -0.005 0.000 1.326 320 F CB 0.048 39.084 39.000 0.061 0.000 1.027 320 F HN 0.136 nan 8.300 nan 0.000 0.497 321 S N -0.943 114.716 115.700 -0.068 0.000 2.406 321 S HA -0.120 4.365 4.470 0.025 0.000 0.228 321 S C 2.165 176.526 174.600 -0.397 0.000 1.020 321 S CA 1.132 59.190 58.200 -0.236 0.000 0.965 321 S CB -0.251 62.801 63.200 -0.247 0.000 0.798 321 S HN 0.356 nan 8.310 nan 0.000 0.488 322 S N 1.485 116.904 115.700 -0.467 0.000 2.371 322 S HA 0.032 4.517 4.470 0.025 0.000 0.224 322 S C 1.995 176.360 174.600 -0.392 0.000 1.029 322 S CA 0.662 58.586 58.200 -0.460 0.000 0.978 322 S CB -0.129 62.793 63.200 -0.463 0.000 0.833 322 S HN 0.314 nan 8.310 nan 0.000 0.466 323 R N 1.049 121.327 120.500 -0.369 0.000 2.120 323 R HA 0.095 4.449 4.340 0.025 0.000 0.234 323 R C 2.124 178.169 176.300 -0.426 0.000 1.123 323 R CA 0.839 56.708 56.100 -0.385 0.000 0.975 323 R CB -0.842 29.280 30.300 -0.296 0.000 0.866 323 R HN 0.385 nan 8.270 nan 0.000 0.446 324 M N 0.376 119.696 119.600 -0.467 0.000 2.082 324 M HA -0.144 4.351 4.480 0.025 0.000 0.258 324 M C 2.153 178.273 176.300 -0.299 0.000 1.069 324 M CA 1.657 56.729 55.300 -0.381 0.000 1.102 324 M CB -0.957 31.446 32.600 -0.328 0.000 1.336 324 M HN 0.006 nan 8.290 nan 0.000 0.404 325 S N 0.393 115.910 115.700 -0.306 0.000 2.368 325 S HA -0.121 4.363 4.470 0.025 0.000 0.224 325 S C 1.419 175.827 174.600 -0.320 0.000 1.029 325 S CA 1.109 59.146 58.200 -0.271 0.000 0.988 325 S CB -0.249 62.801 63.200 -0.251 0.000 0.838 325 S HN 0.411 nan 8.310 nan 0.000 0.462 326 D N 1.261 121.381 120.400 -0.468 0.000 2.117 326 D HA -0.063 4.592 4.640 0.025 0.000 0.197 326 D C 2.030 177.942 176.300 -0.647 0.000 0.987 326 D CA 1.265 54.814 54.000 -0.752 0.000 0.829 326 D CB -0.782 39.190 40.800 -1.380 0.000 0.961 326 D HN 0.319 nan 8.370 nan 0.000 0.460 327 T N 0.685 114.987 114.554 -0.419 0.000 2.746 327 T HA -0.092 4.273 4.350 0.025 0.000 0.267 327 T C 2.039 176.690 174.700 -0.081 0.000 1.039 327 T CA 1.488 63.530 62.100 -0.096 0.000 1.142 327 T CB -0.262 68.558 68.868 -0.081 0.000 0.866 327 T HN 0.202 nan 8.240 nan 0.000 0.444 328 A N 0.965 123.700 122.820 -0.140 0.000 1.898 328 A HA -0.008 4.327 4.320 0.025 0.000 0.216 328 A C 2.582 180.111 177.584 -0.091 0.000 1.181 328 A CA 1.078 53.048 52.037 -0.111 0.000 0.620 328 A CB -1.021 17.899 19.000 -0.134 0.000 0.819 328 A HN 0.334 nan 8.150 nan 0.000 0.442 329 V N -0.100 119.747 119.914 -0.112 0.000 2.332 329 V HA -0.305 3.830 4.120 0.025 0.000 0.248 329 V C 3.029 179.105 176.094 -0.030 0.000 1.055 329 V CA 2.119 64.369 62.300 -0.082 0.000 1.038 329 V CB -1.110 30.649 31.823 -0.106 0.000 0.651 329 V HN 0.629 nan 8.190 nan 0.000 0.450 330 A N -0.645 122.181 122.820 0.011 0.000 1.897 330 A HA -0.134 4.201 4.320 0.025 0.000 0.215 330 A C 2.118 179.720 177.584 0.029 0.000 1.181 330 A CA 1.704 53.776 52.037 0.058 0.000 0.620 330 A CB -0.548 18.549 19.000 0.161 0.000 0.821 330 A HN 0.421 nan 8.150 nan 0.000 0.443 331 L N 0.426 121.659 121.223 0.016 0.000 2.042 331 L HA -0.075 4.280 4.340 0.025 0.000 0.210 331 L C 2.428 179.293 176.870 -0.009 0.000 1.076 331 L CA 2.243 57.088 54.840 0.008 0.000 0.749 331 L CB -1.221 40.837 42.059 -0.002 0.000 0.893 331 L HN 0.334 nan 8.230 nan 0.000 0.432 332 G N -1.035 107.749 108.800 -0.027 0.000 2.442 332 G HA2 -0.327 3.648 3.960 0.025 0.000 0.219 332 G HA3 -0.327 3.648 3.960 0.025 0.000 0.219 332 G C 1.737 176.622 174.900 -0.025 0.000 1.141 332 G CA 0.997 46.076 45.100 -0.034 0.000 0.763 332 G HN 0.391 nan 8.290 nan 0.000 0.554 333 K N -0.234 120.156 120.400 -0.016 0.000 2.148 333 K HA 0.127 4.461 4.320 0.025 0.000 0.204 333 K C 2.194 178.787 176.600 -0.012 0.000 1.050 333 K CA 0.467 56.746 56.287 -0.013 0.000 0.942 333 K CB -0.190 32.307 32.500 -0.006 0.000 0.724 333 K HN 0.287 nan 8.250 nan 0.000 0.446 334 L N 0.748 121.967 121.223 -0.007 0.000 2.622 334 L HA 0.036 4.391 4.340 0.025 0.000 0.233 334 L C 0.866 177.727 176.870 -0.015 0.000 1.156 334 L CA 0.042 54.876 54.840 -0.010 0.000 0.866 334 L CB -0.295 41.761 42.059 -0.004 0.000 0.980 334 L HN 0.108 nan 8.230 nan 0.000 0.448 335 I N 0.000 120.561 120.570 -0.016 0.000 2.984 335 I HA 0.000 4.185 4.170 0.025 0.000 0.288 335 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 335 I CB 0.000 37.987 38.000 -0.021 0.000 1.214 335 I HN 0.000 nan 8.210 nan 0.000 0.494