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 1xu9_1_C DATA FIRST_RESID 20 DATA SEQUENCE QQPLNEEFRP EMLQGKKVIV TGASKGIGRE MAYHLAKMGA HVVVTARSKE DATA SEQUENCE TLQKVVSHCL ELGAASAHYI AGTMEDMTFA EQFVAQAGKL MGGLDMLILN DATA SEQUENCE HITNTSLNLF HDDIHHVRKS MEVNFLSYVV LTVAALPMLK QSNGSIVVVS DATA SEQUENCE SLAGKVAYPM VAAYSASKFA LDGFFSSIRK EYSVSRVNVS ITLCVLGLID DATA SEQUENCE TETAMKAVSG IXXXXAAPKE ECALEIIKGG ALRQEEVYYD SSLWTTLLIR DATA SEQUENCE NPSRKILEFL YS 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 20 Q HA 0.000 nan 4.340 nan 0.000 0.214 20 Q C 0.000 176.023 176.000 0.039 0.000 1.003 20 Q CA 0.000 55.835 55.803 0.054 0.000 1.022 20 Q CB 0.000 28.778 28.738 0.067 0.000 1.108 21 Q N 1.887 121.710 119.800 0.037 0.000 2.314 21 Q HA 0.430 4.771 4.340 0.002 0.000 0.257 21 Q C -2.041 173.975 176.000 0.028 0.000 0.975 21 Q CA -1.495 54.324 55.803 0.026 0.000 0.933 21 Q CB 1.013 29.766 28.738 0.024 0.000 1.195 21 Q HN 0.276 nan 8.270 nan 0.000 0.426 22 P HA 0.089 nan 4.420 nan 0.000 0.276 22 P C -0.732 176.584 177.300 0.027 0.000 1.252 22 P CA -0.362 62.754 63.100 0.028 0.000 0.802 22 P CB 0.858 32.573 31.700 0.026 0.000 1.035 23 L N 2.008 123.251 121.223 0.033 0.000 2.361 23 L HA 0.155 4.496 4.340 0.002 0.000 0.278 23 L C 0.756 177.643 176.870 0.028 0.000 1.113 23 L CA -0.171 54.687 54.840 0.030 0.000 0.849 23 L CB -0.500 41.581 42.059 0.037 0.000 1.155 23 L HN 0.234 nan 8.230 nan 0.000 0.452 24 N N 4.281 122.993 118.700 0.019 0.000 3.050 24 N HA 0.181 4.922 4.740 0.002 0.000 0.289 24 N C -0.667 174.853 175.510 0.017 0.000 1.209 24 N CA 0.175 53.235 53.050 0.016 0.000 1.154 24 N CB 0.088 38.581 38.487 0.009 0.000 1.444 24 N HN 0.622 nan 8.380 nan 0.000 0.529 25 E N -0.515 119.700 120.200 0.026 0.000 2.412 25 E HA 0.182 4.533 4.350 0.002 0.000 0.279 25 E C -1.034 175.591 176.600 0.042 0.000 0.984 25 E CA -0.754 55.661 56.400 0.024 0.000 0.788 25 E CB 2.116 31.826 29.700 0.018 0.000 1.277 25 E HN 0.198 nan 8.360 nan 0.000 0.455 26 E N 1.497 121.717 120.200 0.033 0.000 2.338 26 E HA 0.134 4.485 4.350 0.002 0.000 0.272 26 E C -1.006 175.635 176.600 0.069 0.000 1.029 26 E CA -0.363 56.072 56.400 0.057 0.000 0.872 26 E CB 0.659 30.380 29.700 0.034 0.000 1.015 26 E HN 0.342 nan 8.360 nan 0.000 0.417 27 F N 5.072 125.020 119.950 -0.003 0.000 2.572 27 F HA 0.073 4.601 4.527 0.002 0.000 0.370 27 F C 0.210 176.006 175.800 -0.007 0.000 1.103 27 F CA 0.220 58.216 58.000 -0.007 0.000 1.286 27 F CB 0.409 39.401 39.000 -0.013 0.000 1.105 27 F HN 0.407 nan 8.300 nan 0.000 0.583 28 R N 6.636 126.527 120.500 -1.014 0.000 2.725 28 R HA 0.430 4.771 4.340 0.002 0.000 0.277 28 R C -2.768 172.818 176.300 -1.190 0.000 0.987 28 R CA -1.883 53.722 56.100 -0.824 0.000 0.901 28 R CB 1.446 31.535 30.300 -0.353 0.000 1.207 28 R HN 0.286 nan 8.270 nan 0.000 0.463 29 P HA -0.128 nan 4.420 nan 0.000 0.222 29 P C 0.212 177.397 177.300 -0.192 0.000 1.147 29 P CA 1.122 64.067 63.100 -0.257 0.000 0.790 29 P CB 0.308 32.005 31.700 -0.004 0.000 0.780 30 E N -0.693 119.383 120.200 -0.207 0.000 2.409 30 E HA -0.044 4.307 4.350 0.002 0.000 0.198 30 E C 2.027 178.554 176.600 -0.122 0.000 1.024 30 E CA 0.743 57.067 56.400 -0.127 0.000 0.861 30 E CB -0.928 28.709 29.700 -0.106 0.000 0.788 30 E HN 0.298 nan 8.360 nan 0.000 0.521 31 M N -0.382 119.099 119.600 -0.200 0.000 2.346 31 M HA -0.126 4.356 4.480 0.002 0.000 0.263 31 M C 0.859 177.146 176.300 -0.022 0.000 1.064 31 M CA 0.887 56.115 55.300 -0.120 0.000 1.083 31 M CB 0.118 32.618 32.600 -0.167 0.000 1.399 31 M HN 0.110 nan 8.290 nan 0.000 0.435 32 L N -0.569 120.654 121.223 -0.000 0.000 2.640 32 L HA 0.176 4.517 4.340 0.002 0.000 0.230 32 L C 0.882 177.770 176.870 0.030 0.000 1.123 32 L CA 0.460 55.330 54.840 0.051 0.000 0.900 32 L CB -0.687 41.435 42.059 0.104 0.000 1.146 32 L HN 0.328 nan 8.230 nan 0.000 0.484 33 Q N 0.393 120.194 119.800 0.001 0.000 2.255 33 Q HA 0.240 4.582 4.340 0.002 0.000 0.280 33 Q C 1.196 177.201 176.000 0.008 0.000 1.068 33 Q CA 0.953 56.751 55.803 -0.009 0.000 0.911 33 Q CB 0.366 29.090 28.738 -0.023 0.000 1.157 33 Q HN 0.488 nan 8.270 nan 0.000 0.380 34 G N 3.334 112.134 108.800 -0.001 0.000 2.189 34 G HA2 -0.244 3.718 3.960 0.002 0.000 0.267 34 G HA3 -0.244 3.718 3.960 0.002 0.000 0.267 34 G C -0.115 174.890 174.900 0.176 0.000 0.975 34 G CA 0.159 45.300 45.100 0.068 0.000 0.644 34 G HN 0.511 nan 8.290 nan 0.000 0.537 35 K N 0.474 120.943 120.400 0.115 0.000 2.202 35 K HA 0.410 4.732 4.320 0.002 0.000 0.264 35 K C 0.439 177.136 176.600 0.161 0.000 1.010 35 K CA -0.081 56.275 56.287 0.114 0.000 0.940 35 K CB 0.806 33.351 32.500 0.077 0.000 0.983 35 K HN 0.329 nan 8.250 nan 0.000 0.475 36 K N 1.436 121.905 120.400 0.115 0.000 2.316 36 K HA 0.352 4.674 4.320 0.002 0.000 0.267 36 K C -0.839 175.804 176.600 0.071 0.000 1.025 36 K CA -0.538 55.809 56.287 0.100 0.000 0.896 36 K CB 1.281 33.786 32.500 0.008 0.000 1.124 36 K HN 0.153 nan 8.250 nan 0.000 0.451 37 V N 4.840 124.809 119.914 0.092 0.000 2.531 37 V HA 0.402 4.523 4.120 0.002 0.000 0.301 37 V C -0.183 175.963 176.094 0.087 0.000 1.034 37 V CA -0.907 61.439 62.300 0.078 0.000 0.865 37 V CB 1.706 33.579 31.823 0.083 0.000 0.995 37 V HN 0.665 nan 8.190 nan 0.000 0.424 38 I N 4.394 125.011 120.570 0.079 0.000 2.365 38 I HA 0.434 4.605 4.170 0.002 0.000 0.291 38 I C -0.566 175.621 176.117 0.118 0.000 1.004 38 I CA -0.479 60.900 61.300 0.130 0.000 1.311 38 I CB 1.726 39.814 38.000 0.146 0.000 1.401 38 I HN 0.326 nan 8.210 nan 0.000 0.491 39 V N 4.783 124.779 119.914 0.136 0.000 2.407 39 V HA 0.331 4.452 4.120 0.002 0.000 0.291 39 V C 0.279 176.419 176.094 0.078 0.000 1.018 39 V CA -0.687 61.662 62.300 0.082 0.000 0.842 39 V CB 1.531 33.388 31.823 0.056 0.000 0.996 39 V HN 0.848 nan 8.190 nan 0.000 0.426 40 T N 0.640 115.224 114.554 0.050 0.000 2.902 40 T HA 0.601 4.952 4.350 0.002 0.000 0.280 40 T C 0.946 175.690 174.700 0.073 0.000 0.992 40 T CA 0.255 62.377 62.100 0.036 0.000 1.015 40 T CB 1.470 70.406 68.868 0.114 0.000 1.044 40 T HN 2.041 nan 8.240 nan 0.000 0.520 41 G N 0.325 109.166 108.800 0.068 0.000 2.338 41 G HA2 0.039 4.000 3.960 0.002 0.000 0.296 41 G HA3 0.039 4.000 3.960 0.002 0.000 0.296 41 G C 0.531 175.443 174.900 0.021 0.000 1.040 41 G CA 0.027 45.175 45.100 0.079 0.000 1.004 41 G HN 1.560 nan 8.290 nan 0.000 0.509 42 A N -0.365 122.451 122.820 -0.007 0.000 2.503 42 A HA 0.613 4.935 4.320 0.002 0.000 0.263 42 A C 2.108 179.651 177.584 -0.069 0.000 1.258 42 A CA 1.312 53.327 52.037 -0.037 0.000 0.936 42 A CB -0.045 18.948 19.000 -0.011 0.000 1.070 42 A HN 1.522 nan 8.150 nan 0.000 0.522 43 S N 0.472 116.139 115.700 -0.055 0.000 2.461 43 S HA 0.081 4.553 4.470 0.002 0.000 0.228 43 S C 0.814 175.369 174.600 -0.076 0.000 1.005 43 S CA 0.710 58.869 58.200 -0.069 0.000 0.942 43 S CB -0.261 62.901 63.200 -0.063 0.000 0.776 43 S HN 0.734 nan 8.310 nan 0.000 0.514 44 K N -1.291 119.069 120.400 -0.068 0.000 2.499 44 K HA 0.611 4.932 4.320 0.002 0.000 0.284 44 K C 0.568 177.134 176.600 -0.055 0.000 1.039 44 K CA -0.669 55.580 56.287 -0.063 0.000 0.873 44 K CB 0.199 32.677 32.500 -0.037 0.000 1.545 44 K HN 0.370 nan 8.250 nan 0.000 0.402 45 G N 0.795 109.571 108.800 -0.041 0.000 2.564 45 G HA2 -0.328 3.633 3.960 0.002 0.000 0.273 45 G HA3 -0.328 3.633 3.960 0.002 0.000 0.273 45 G C 0.748 175.627 174.900 -0.036 0.000 1.242 45 G CA 0.439 45.525 45.100 -0.024 0.000 0.951 45 G HN 0.658 nan 8.290 nan 0.000 0.564 46 I N 1.671 122.231 120.570 -0.018 0.000 2.286 46 I HA -0.034 4.138 4.170 0.002 0.000 0.248 46 I C 3.051 179.145 176.117 -0.038 0.000 1.115 46 I CA 1.912 63.199 61.300 -0.022 0.000 1.392 46 I CB -0.670 37.323 38.000 -0.012 0.000 1.065 46 I HN 0.654 nan 8.210 nan 0.000 0.418 47 G N 0.603 109.382 108.800 -0.036 0.000 2.418 47 G HA2 -0.279 3.682 3.960 0.002 0.000 0.217 47 G HA3 -0.279 3.682 3.960 0.002 0.000 0.217 47 G C 1.764 176.602 174.900 -0.102 0.000 1.158 47 G CA 0.756 45.830 45.100 -0.042 0.000 0.771 47 G HN 0.290 nan 8.290 nan 0.000 0.545 48 R N 0.261 120.663 120.500 -0.163 0.000 2.091 48 R HA -0.089 4.252 4.340 0.002 0.000 0.238 48 R C 2.380 178.387 176.300 -0.488 0.000 1.136 48 R CA 1.604 57.490 56.100 -0.356 0.000 0.959 48 R CB -0.159 29.930 30.300 -0.352 0.000 0.856 48 R HN 0.211 nan 8.270 nan 0.000 0.437 49 E N 0.421 120.467 120.200 -0.256 0.000 2.110 49 E HA -0.204 4.148 4.350 0.002 0.000 0.193 49 E C 2.012 178.598 176.600 -0.025 0.000 0.988 49 E CA 1.343 57.658 56.400 -0.142 0.000 0.804 49 E CB -0.197 29.487 29.700 -0.027 0.000 0.745 49 E HN 0.506 nan 8.360 nan 0.000 0.458 50 M N 0.210 119.812 119.600 0.003 0.000 2.117 50 M HA -0.116 4.366 4.480 0.002 0.000 0.262 50 M C 2.418 178.761 176.300 0.072 0.000 1.065 50 M CA 1.468 56.813 55.300 0.075 0.000 1.114 50 M CB -0.369 32.245 32.600 0.023 0.000 1.361 50 M HN 0.068 nan 8.290 nan 0.000 0.408 51 A N 0.046 122.859 122.820 -0.012 0.000 1.892 51 A HA -0.207 4.114 4.320 0.002 0.000 0.218 51 A C 1.854 179.528 177.584 0.151 0.000 1.188 51 A CA 1.667 53.722 52.037 0.031 0.000 0.631 51 A CB -1.078 17.898 19.000 -0.040 0.000 0.822 51 A HN 0.450 nan 8.150 nan 0.000 0.447 52 Y N -0.228 120.081 120.300 0.016 0.000 2.181 52 Y HA -0.169 4.382 4.550 0.002 0.000 0.288 52 Y C 2.648 178.518 175.900 -0.049 0.000 1.146 52 Y CA 0.950 59.032 58.100 -0.032 0.000 1.164 52 Y CB -1.206 37.224 38.460 -0.050 0.000 0.982 52 Y HN 0.469 nan 8.280 nan 0.000 0.515 53 H N -0.321 118.855 119.070 0.176 0.000 2.321 53 H HA -0.118 4.439 4.556 0.002 0.000 0.300 53 H C 2.440 177.821 175.328 0.089 0.000 1.087 53 H CA 1.584 57.695 56.048 0.105 0.000 1.319 53 H CB -0.541 29.259 29.762 0.064 0.000 1.379 53 H HN 0.297 nan 8.280 nan 0.000 0.501 54 L N 0.081 121.431 121.223 0.213 0.000 2.083 54 L HA -0.162 4.180 4.340 0.002 0.000 0.209 54 L C 2.906 179.835 176.870 0.098 0.000 1.083 54 L CA 0.978 55.903 54.840 0.141 0.000 0.752 54 L CB -0.470 41.659 42.059 0.117 0.000 0.899 54 L HN 0.207 nan 8.230 nan 0.000 0.433 55 A N 0.128 123.006 122.820 0.096 0.000 1.877 55 A HA -0.222 4.099 4.320 0.002 0.000 0.216 55 A C 2.316 179.904 177.584 0.007 0.000 1.186 55 A CA 1.688 53.749 52.037 0.039 0.000 0.620 55 A CB -0.369 18.654 19.000 0.038 0.000 0.822 55 A HN 0.317 nan 8.150 nan 0.000 0.443 56 K N -0.853 119.563 120.400 0.027 0.000 2.152 56 K HA -0.065 4.256 4.320 0.002 0.000 0.206 56 K C 1.742 178.363 176.600 0.035 0.000 1.048 56 K CA 1.640 57.938 56.287 0.019 0.000 0.933 56 K CB -0.273 32.257 32.500 0.050 0.000 0.721 56 K HN 0.531 nan 8.250 nan 0.000 0.447 57 M N -0.499 119.139 119.600 0.064 0.000 2.619 57 M HA 0.049 4.530 4.480 0.002 0.000 0.251 57 M C 0.799 177.104 176.300 0.008 0.000 1.106 57 M CA 0.749 56.078 55.300 0.050 0.000 1.086 57 M CB 0.461 33.115 32.600 0.091 0.000 1.465 57 M HN 0.391 nan 8.290 nan 0.000 0.506 58 G N 0.991 109.784 108.800 -0.013 0.000 2.149 58 G HA2 -0.171 3.791 3.960 0.002 0.000 0.235 58 G HA3 -0.171 3.791 3.960 0.002 0.000 0.235 58 G C 0.106 174.953 174.900 -0.088 0.000 1.018 58 G CA -0.000 45.065 45.100 -0.058 0.000 0.728 58 G HN 0.692 nan 8.290 nan 0.000 0.508 59 A N 0.162 122.957 122.820 -0.041 0.000 2.313 59 A HA 0.638 4.959 4.320 0.002 0.000 0.261 59 A C 0.505 178.035 177.584 -0.091 0.000 1.090 59 A CA -0.362 51.660 52.037 -0.025 0.000 0.807 59 A CB 0.277 19.309 19.000 0.054 0.000 1.055 59 A HN 0.484 nan 8.150 nan 0.000 0.492 60 H N 0.109 119.205 119.070 0.043 0.000 2.580 60 H HA 0.402 4.960 4.556 0.002 0.000 0.322 60 H C -0.127 175.240 175.328 0.066 0.000 1.082 60 H CA 0.288 56.368 56.048 0.053 0.000 1.383 60 H CB 1.028 30.820 29.762 0.050 0.000 1.450 60 H HN 0.566 nan 8.280 nan 0.000 0.505 61 V N 1.106 121.133 119.914 0.189 0.000 2.656 61 V HA 0.560 4.681 4.120 0.002 0.000 0.307 61 V C -0.470 175.735 176.094 0.185 0.000 1.051 61 V CA -0.842 61.554 62.300 0.159 0.000 0.893 61 V CB 1.864 33.764 31.823 0.128 0.000 0.999 61 V HN 0.383 nan 8.190 nan 0.000 0.426 62 V N 5.189 125.211 119.914 0.181 0.000 2.444 62 V HA 0.663 4.785 4.120 0.002 0.000 0.294 62 V C 0.105 176.363 176.094 0.273 0.000 1.022 62 V CA -0.302 62.135 62.300 0.228 0.000 0.850 62 V CB 1.659 33.575 31.823 0.155 0.000 0.992 62 V HN 1.114 nan 8.190 nan 0.000 0.426 63 V N 1.902 121.985 119.914 0.281 0.000 2.630 63 V HA 0.955 5.077 4.120 0.002 0.000 0.305 63 V C -0.220 176.018 176.094 0.241 0.000 1.046 63 V CA -0.246 62.189 62.300 0.224 0.000 0.934 63 V CB 1.779 33.695 31.823 0.155 0.000 1.003 63 V HN 0.855 nan 8.190 nan 0.000 0.451 64 T N 1.600 116.203 114.554 0.082 0.000 2.883 64 T HA 0.902 5.254 4.350 0.002 0.000 0.301 64 T C -0.613 174.044 174.700 -0.071 0.000 1.158 64 T CA 0.397 62.473 62.100 -0.040 0.000 1.007 64 T CB 1.651 70.228 68.868 -0.485 0.000 1.186 64 T HN 2.266 nan 8.240 nan 0.000 0.499 65 A N 2.321 125.099 122.820 -0.070 0.000 2.361 65 A HA 0.550 4.872 4.320 0.002 0.000 0.297 65 A C 0.277 177.798 177.584 -0.105 0.000 1.036 65 A CA -0.525 51.461 52.037 -0.085 0.000 0.589 65 A CB 0.283 19.251 19.000 -0.053 0.000 1.418 65 A HN 0.780 nan 8.150 nan 0.000 0.539 66 R N 0.247 120.681 120.500 -0.109 0.000 2.153 66 R HA 0.113 4.454 4.340 0.002 0.000 0.218 66 R C 0.202 176.444 176.300 -0.097 0.000 1.072 66 R CA 1.207 57.231 56.100 -0.125 0.000 0.990 66 R CB -0.035 30.201 30.300 -0.107 0.000 0.889 66 R HN 0.463 nan 8.270 nan 0.000 0.452 67 S N 1.965 117.612 115.700 -0.089 0.000 2.701 67 S HA 0.062 4.533 4.470 0.002 0.000 0.317 67 S C 0.839 175.350 174.600 -0.148 0.000 1.149 67 S CA -0.155 57.988 58.200 -0.096 0.000 1.052 67 S CB 0.927 64.077 63.200 -0.083 0.000 1.257 67 S HN 0.229 nan 8.310 nan 0.000 0.532 68 K N 3.251 123.569 120.400 -0.136 0.000 2.020 68 K HA -0.226 4.096 4.320 0.002 0.000 0.212 68 K C 1.878 178.283 176.600 -0.325 0.000 1.050 68 K CA 1.740 57.898 56.287 -0.215 0.000 0.929 68 K CB -0.089 32.386 32.500 -0.041 0.000 0.714 68 K HN 0.605 nan 8.250 nan 0.000 0.443 69 E N -0.773 119.325 120.200 -0.170 0.000 2.072 69 E HA -0.127 4.224 4.350 0.002 0.000 0.191 69 E C 1.704 178.214 176.600 -0.151 0.000 0.985 69 E CA 1.593 57.911 56.400 -0.135 0.000 0.801 69 E CB 0.129 29.788 29.700 -0.068 0.000 0.750 69 E HN 0.358 nan 8.360 nan 0.000 0.452 70 T N 1.003 115.473 114.554 -0.140 0.000 2.857 70 T HA -0.070 4.281 4.350 0.002 0.000 0.266 70 T C 1.822 176.436 174.700 -0.144 0.000 1.048 70 T CA 0.615 62.650 62.100 -0.109 0.000 1.139 70 T CB -0.077 68.743 68.868 -0.081 0.000 0.874 70 T HN 0.125 nan 8.240 nan 0.000 0.455 71 L N 0.944 122.013 121.223 -0.256 0.000 2.083 71 L HA -0.155 4.186 4.340 0.002 0.000 0.209 71 L C 2.847 179.520 176.870 -0.328 0.000 1.083 71 L CA 1.218 55.871 54.840 -0.310 0.000 0.752 71 L CB -0.455 41.319 42.059 -0.475 0.000 0.899 71 L HN 0.233 nan 8.230 nan 0.000 0.433 72 Q N 0.725 120.241 119.800 -0.475 0.000 2.084 72 Q HA -0.214 4.127 4.340 0.002 0.000 0.202 72 Q C 2.039 178.043 176.000 0.006 0.000 0.978 72 Q CA 1.750 57.468 55.803 -0.141 0.000 0.844 72 Q CB -0.018 28.682 28.738 -0.063 0.000 0.898 72 Q HN 0.326 nan 8.270 nan 0.000 0.426 73 K N -0.871 119.518 120.400 -0.018 0.000 2.097 73 K HA -0.064 4.257 4.320 0.002 0.000 0.205 73 K C 2.024 178.696 176.600 0.119 0.000 1.050 73 K CA 1.290 57.600 56.287 0.039 0.000 0.938 73 K CB -0.079 32.428 32.500 0.012 0.000 0.718 73 K HN 0.058 nan 8.250 nan 0.000 0.442 74 V N 1.046 121.033 119.914 0.122 0.000 2.343 74 V HA -0.222 3.899 4.120 0.002 0.000 0.247 74 V C 2.251 178.510 176.094 0.277 0.000 1.051 74 V CA 1.460 63.912 62.300 0.252 0.000 1.036 74 V CB -0.282 31.597 31.823 0.092 0.000 0.654 74 V HN 0.088 nan 8.190 nan 0.000 0.451 75 V N -0.224 119.799 119.914 0.181 0.000 2.295 75 V HA -0.252 3.869 4.120 0.002 0.000 0.246 75 V C 2.581 178.747 176.094 0.120 0.000 1.049 75 V CA 2.423 64.821 62.300 0.163 0.000 1.024 75 V CB -0.599 31.347 31.823 0.205 0.000 0.648 75 V HN 0.562 nan 8.190 nan 0.000 0.447 76 S N -1.254 114.516 115.700 0.118 0.000 2.368 76 S HA -0.253 4.219 4.470 0.002 0.000 0.225 76 S C 1.965 176.615 174.600 0.082 0.000 1.030 76 S CA 1.812 60.061 58.200 0.082 0.000 0.999 76 S CB -0.425 62.821 63.200 0.077 0.000 0.844 76 S HN 0.776 nan 8.310 nan 0.000 0.459 77 H N 0.415 119.487 119.070 0.003 0.000 2.389 77 H HA -0.002 4.555 4.556 0.002 0.000 0.299 77 H C 2.165 177.430 175.328 -0.106 0.000 1.081 77 H CA 1.255 57.241 56.048 -0.104 0.000 1.345 77 H CB -0.672 28.950 29.762 -0.234 0.000 1.393 77 H HN 0.353 nan 8.280 nan 0.000 0.520 78 C N -0.005 119.301 119.300 0.009 0.000 2.413 78 C HA -0.113 4.348 4.460 0.002 0.000 0.276 78 C C 2.918 177.858 174.990 -0.082 0.000 1.248 78 C CA 0.975 59.989 59.018 -0.007 0.000 1.742 78 C CB -1.132 26.679 27.740 0.119 0.000 2.017 78 C HN 0.541 nan 8.230 nan 0.000 0.481 79 L N 0.408 121.597 121.223 -0.058 0.000 2.046 79 L HA -0.168 4.174 4.340 0.002 0.000 0.208 79 L C 2.621 179.431 176.870 -0.100 0.000 1.077 79 L CA 1.614 56.414 54.840 -0.067 0.000 0.747 79 L CB -0.815 41.217 42.059 -0.044 0.000 0.896 79 L HN 0.439 nan 8.230 nan 0.000 0.432 80 E N 0.265 120.385 120.200 -0.134 0.000 2.118 80 E HA -0.217 4.134 4.350 0.002 0.000 0.195 80 E C 2.246 178.721 176.600 -0.208 0.000 0.992 80 E CA 1.054 57.361 56.400 -0.155 0.000 0.804 80 E CB -0.148 29.459 29.700 -0.154 0.000 0.741 80 E HN 0.477 nan 8.360 nan 0.000 0.458 81 L N -0.666 120.370 121.223 -0.312 0.000 2.465 81 L HA 0.016 4.357 4.340 0.002 0.000 0.224 81 L C 1.372 178.156 176.870 -0.144 0.000 1.145 81 L CA 0.672 55.349 54.840 -0.271 0.000 0.834 81 L CB 0.022 41.871 42.059 -0.351 0.000 0.944 81 L HN 0.361 nan 8.230 nan 0.000 0.451 82 G N -0.595 108.136 108.800 -0.116 0.000 2.148 82 G HA2 -0.135 3.826 3.960 0.002 0.000 0.157 82 G HA3 -0.135 3.826 3.960 0.002 0.000 0.157 82 G C 0.297 175.150 174.900 -0.078 0.000 1.012 82 G CA -0.288 44.762 45.100 -0.082 0.000 0.677 82 G HN 0.411 nan 8.290 nan 0.000 0.506 83 A N 0.249 123.023 122.820 -0.076 0.000 2.540 83 A HA 0.689 5.010 4.320 0.002 0.000 0.239 83 A C 1.871 179.381 177.584 -0.123 0.000 1.061 83 A CA 1.125 53.116 52.037 -0.078 0.000 0.758 83 A CB 0.317 19.293 19.000 -0.041 0.000 0.991 83 A HN 1.858 nan 8.150 nan 0.000 0.502 84 A N 2.229 124.913 122.820 -0.228 0.000 1.940 84 A HA 0.240 4.561 4.320 0.002 0.000 0.219 84 A C 1.266 178.727 177.584 -0.205 0.000 1.176 84 A CA 1.979 53.800 52.037 -0.360 0.000 0.631 84 A CB -0.604 17.855 19.000 -0.900 0.000 0.814 84 A HN 2.229 nan 8.150 nan 0.000 0.446 85 S N -3.952 111.688 115.700 -0.101 0.000 2.567 85 S HA 0.692 5.163 4.470 0.002 0.000 0.270 85 S C -0.893 173.722 174.600 0.026 0.000 1.152 85 S CA -0.133 58.100 58.200 0.055 0.000 0.835 85 S CB 1.098 64.483 63.200 0.308 0.000 1.115 85 S HN 1.747 nan 8.310 nan 0.000 0.459 86 A N 1.731 124.473 122.820 -0.130 0.000 2.488 86 A HA 0.809 5.130 4.320 0.002 0.000 0.295 86 A C -1.267 176.092 177.584 -0.374 0.000 1.045 86 A CA -0.623 51.356 52.037 -0.096 0.000 0.703 86 A CB 1.065 20.054 19.000 -0.018 0.000 1.271 86 A HN 0.884 nan 8.150 nan 0.000 0.400 87 H N 0.515 119.655 119.070 0.117 0.000 2.980 87 H HA 0.562 5.119 4.556 0.002 0.000 0.367 87 H C -1.506 173.926 175.328 0.172 0.000 1.206 87 H CA -0.180 55.922 56.048 0.090 0.000 1.126 87 H CB 2.151 31.923 29.762 0.017 0.000 1.838 87 H HN 0.828 nan 8.280 nan 0.000 0.552 88 Y N -0.305 120.135 120.300 0.234 0.000 2.562 88 Y HA 0.751 5.302 4.550 0.002 0.000 0.343 88 Y C -1.243 174.795 175.900 0.229 0.000 1.025 88 Y CA -1.174 57.049 58.100 0.205 0.000 1.082 88 Y CB 1.356 39.897 38.460 0.134 0.000 1.264 88 Y HN 0.413 nan 8.280 nan 0.000 0.478 89 I N 2.978 123.796 120.570 0.413 0.000 2.512 89 I HA 0.640 4.812 4.170 0.002 0.000 0.287 89 I C -0.753 175.638 176.117 0.456 0.000 1.069 89 I CA -1.240 60.293 61.300 0.387 0.000 1.056 89 I CB 1.992 40.294 38.000 0.504 0.000 1.229 89 I HN 0.942 nan 8.210 nan 0.000 0.429 90 A N 4.520 127.572 122.820 0.386 0.000 2.301 90 A HA 0.968 5.289 4.320 0.002 0.000 0.312 90 A C 0.105 177.585 177.584 -0.175 0.000 1.182 90 A CA -0.182 51.942 52.037 0.144 0.000 0.826 90 A CB 1.081 20.158 19.000 0.128 0.000 1.134 90 A HN 0.952 nan 8.150 nan 0.000 0.501 91 G N -0.603 107.886 108.800 -0.519 0.000 2.356 91 G HA2 0.492 4.453 3.960 0.002 0.000 0.294 91 G HA3 0.492 4.453 3.960 0.002 0.000 0.294 91 G C -0.833 173.568 174.900 -0.833 0.000 1.423 91 G CA 0.170 44.541 45.100 -1.216 0.000 0.806 91 G HN 1.035 nan 8.290 nan 0.000 0.527 92 T N 0.494 114.642 114.554 -0.678 0.000 2.795 92 T HA 0.449 4.800 4.350 0.002 0.000 0.282 92 T C 1.317 175.943 174.700 -0.124 0.000 0.980 92 T CA -0.599 61.325 62.100 -0.293 0.000 1.012 92 T CB 0.730 69.500 68.868 -0.164 0.000 0.936 92 T HN 0.329 nan 8.240 nan 0.000 0.457 93 M N 3.389 122.957 119.600 -0.053 0.000 2.628 93 M HA 0.118 4.600 4.480 0.002 0.000 0.232 93 M C 1.468 177.821 176.300 0.089 0.000 1.128 93 M CA 0.605 55.924 55.300 0.033 0.000 1.040 93 M CB -0.749 31.735 32.600 -0.193 0.000 1.608 93 M HN 0.753 nan 8.290 nan 0.000 0.507 94 E N 0.151 120.385 120.200 0.056 0.000 2.268 94 E HA -0.114 4.237 4.350 0.002 0.000 0.195 94 E C 0.477 177.115 176.600 0.063 0.000 0.995 94 E CA 0.487 56.921 56.400 0.058 0.000 0.836 94 E CB 0.096 29.815 29.700 0.031 0.000 0.763 94 E HN 0.288 nan 8.360 nan 0.000 0.491 95 D N 0.270 120.718 120.400 0.081 0.000 2.396 95 D HA 0.039 4.680 4.640 0.002 0.000 0.225 95 D C 0.821 177.210 176.300 0.148 0.000 1.121 95 D CA -0.156 53.908 54.000 0.106 0.000 0.853 95 D CB 0.807 41.671 40.800 0.106 0.000 1.043 95 D HN -0.131 nan 8.370 nan 0.000 0.500 96 M N 2.112 121.769 119.600 0.096 0.000 2.296 96 M HA -0.087 4.394 4.480 0.002 0.000 0.265 96 M C 1.716 178.059 176.300 0.072 0.000 1.064 96 M CA 0.892 56.238 55.300 0.076 0.000 1.109 96 M CB -1.018 31.608 32.600 0.043 0.000 1.396 96 M HN 0.295 nan 8.290 nan 0.000 0.430 97 T N 0.684 115.288 114.554 0.084 0.000 2.777 97 T HA -0.132 4.220 4.350 0.002 0.000 0.266 97 T C 1.543 176.300 174.700 0.094 0.000 1.040 97 T CA 1.106 63.250 62.100 0.074 0.000 1.141 97 T CB -0.463 68.450 68.868 0.075 0.000 0.868 97 T HN 0.321 nan 8.240 nan 0.000 0.444 98 F N 2.565 122.533 119.950 0.031 0.000 2.095 98 F HA -0.052 4.476 4.527 0.002 0.000 0.298 98 F C 2.425 178.275 175.800 0.083 0.000 1.104 98 F CA 1.009 59.036 58.000 0.045 0.000 1.232 98 F CB -0.827 38.181 39.000 0.013 0.000 0.987 98 F HN 0.143 nan 8.300 nan 0.000 0.475 99 A N 0.298 123.068 122.820 -0.084 0.000 1.883 99 A HA -0.246 4.075 4.320 0.002 0.000 0.217 99 A C 2.144 179.673 177.584 -0.091 0.000 1.186 99 A CA 2.050 54.012 52.037 -0.125 0.000 0.624 99 A CB -1.071 17.946 19.000 0.029 0.000 0.822 99 A HN 0.591 nan 8.150 nan 0.000 0.444 100 E N -0.509 119.659 120.200 -0.053 0.000 2.038 100 E HA -0.259 4.092 4.350 0.002 0.000 0.195 100 E C 2.334 178.881 176.600 -0.089 0.000 1.000 100 E CA 1.605 57.977 56.400 -0.047 0.000 0.803 100 E CB -0.253 29.434 29.700 -0.022 0.000 0.750 100 E HN 0.743 nan 8.360 nan 0.000 0.448 101 Q N -0.256 119.480 119.800 -0.106 0.000 2.167 101 Q HA -0.155 4.186 4.340 0.002 0.000 0.202 101 Q C 2.043 177.934 176.000 -0.180 0.000 0.970 101 Q CA 0.991 56.728 55.803 -0.111 0.000 0.855 101 Q CB -0.184 28.523 28.738 -0.051 0.000 0.911 101 Q HN 0.263 nan 8.270 nan 0.000 0.438 102 F N 0.873 120.551 119.950 -0.453 0.000 2.102 102 F HA -0.216 4.312 4.527 0.002 0.000 0.298 102 F C 1.913 177.564 175.800 -0.248 0.000 1.105 102 F CA 1.170 58.886 58.000 -0.473 0.000 1.239 102 F CB -0.365 38.144 39.000 -0.817 0.000 0.991 102 F HN -0.213 nan 8.300 nan 0.000 0.474 103 V N 0.754 120.392 119.914 -0.461 0.000 2.343 103 V HA -0.267 3.854 4.120 0.002 0.000 0.247 103 V C 2.800 178.677 176.094 -0.361 0.000 1.051 103 V CA 1.721 63.745 62.300 -0.460 0.000 1.036 103 V CB -1.609 30.114 31.823 -0.165 0.000 0.654 103 V HN 0.520 nan 8.190 nan 0.000 0.451 104 A N -0.442 122.228 122.820 -0.251 0.000 1.902 104 A HA -0.289 4.032 4.320 0.002 0.000 0.217 104 A C 2.182 179.638 177.584 -0.212 0.000 1.181 104 A CA 2.174 54.101 52.037 -0.185 0.000 0.623 104 A CB -0.500 18.424 19.000 -0.127 0.000 0.818 104 A HN 0.532 nan 8.150 nan 0.000 0.443 105 Q N -0.268 119.380 119.800 -0.252 0.000 2.083 105 Q HA 0.062 4.403 4.340 0.002 0.000 0.198 105 Q C 2.032 177.858 176.000 -0.290 0.000 0.969 105 Q CA 1.933 57.598 55.803 -0.230 0.000 0.838 105 Q CB -0.591 28.041 28.738 -0.177 0.000 0.900 105 Q HN 0.534 nan 8.270 nan 0.000 0.436 106 A N -0.169 122.379 122.820 -0.453 0.000 1.908 106 A HA -0.075 4.247 4.320 0.002 0.000 0.218 106 A C 2.273 179.697 177.584 -0.267 0.000 1.181 106 A CA 1.664 53.450 52.037 -0.419 0.000 0.627 106 A CB -1.397 17.191 19.000 -0.688 0.000 0.818 106 A HN 0.550 nan 8.150 nan 0.000 0.445 107 G N -0.460 108.189 108.800 -0.251 0.000 2.422 107 G HA2 -0.217 3.744 3.960 0.002 0.000 0.218 107 G HA3 -0.217 3.744 3.960 0.002 0.000 0.218 107 G C 1.678 176.484 174.900 -0.156 0.000 1.146 107 G CA 1.092 46.088 45.100 -0.174 0.000 0.769 107 G HN 0.584 nan 8.290 nan 0.000 0.547 108 K N -0.235 120.067 120.400 -0.164 0.000 2.097 108 K HA 0.155 4.477 4.320 0.002 0.000 0.205 108 K C 2.444 178.945 176.600 -0.164 0.000 1.050 108 K CA 0.442 56.642 56.287 -0.145 0.000 0.938 108 K CB -0.216 32.203 32.500 -0.135 0.000 0.718 108 K HN 0.244 nan 8.250 nan 0.000 0.442 109 L N 0.266 121.367 121.223 -0.203 0.000 2.131 109 L HA -0.123 4.218 4.340 0.002 0.000 0.210 109 L C 2.220 178.985 176.870 -0.175 0.000 1.092 109 L CA 1.177 55.864 54.840 -0.255 0.000 0.759 109 L CB -0.120 41.728 42.059 -0.351 0.000 0.903 109 L HN 0.239 nan 8.230 nan 0.000 0.435 110 M N -1.593 117.914 119.600 -0.156 0.000 2.367 110 M HA 0.243 4.724 4.480 0.002 0.000 0.256 110 M C 1.116 177.281 176.300 -0.224 0.000 1.091 110 M CA 0.548 55.733 55.300 -0.192 0.000 1.049 110 M CB 0.725 33.241 32.600 -0.139 0.000 1.406 110 M HN 0.290 nan 8.290 nan 0.000 0.498 111 G N 1.874 110.577 108.800 -0.161 0.000 2.225 111 G HA2 -0.017 3.944 3.960 0.002 0.000 0.264 111 G HA3 -0.017 3.944 3.960 0.002 0.000 0.264 111 G C 0.271 175.103 174.900 -0.114 0.000 1.060 111 G CA 0.142 45.163 45.100 -0.131 0.000 0.833 111 G HN 0.858 nan 8.290 nan 0.000 0.498 112 G N -1.889 106.846 108.800 -0.108 0.000 2.346 112 G HA2 0.519 4.480 3.960 0.002 0.000 0.294 112 G HA3 0.519 4.480 3.960 0.002 0.000 0.294 112 G C -1.494 173.361 174.900 -0.076 0.000 1.294 112 G CA -0.081 44.969 45.100 -0.083 0.000 0.962 112 G HN 1.731 nan 8.290 nan 0.000 0.508 113 L N -0.011 121.182 121.223 -0.050 0.000 2.562 113 L HA 0.665 5.007 4.340 0.002 0.000 0.266 113 L C -0.239 176.625 176.870 -0.010 0.000 0.949 113 L CA -0.449 54.372 54.840 -0.032 0.000 0.879 113 L CB 1.966 44.001 42.059 -0.041 0.000 1.278 113 L HN 0.646 nan 8.230 nan 0.000 0.404 114 D N 3.855 124.260 120.400 0.009 0.000 2.379 114 D HA 0.196 4.837 4.640 0.002 0.000 0.218 114 D C 0.032 176.349 176.300 0.028 0.000 1.006 114 D CA 0.671 54.683 54.000 0.020 0.000 0.893 114 D CB 0.887 41.706 40.800 0.033 0.000 1.019 114 D HN 0.437 nan 8.370 nan 0.000 0.503 115 M N 1.199 120.817 119.600 0.031 0.000 2.322 115 M HA 0.291 4.772 4.480 0.002 0.000 0.286 115 M C -2.255 174.062 176.300 0.028 0.000 1.111 115 M CA -0.768 54.551 55.300 0.032 0.000 0.941 115 M CB 2.688 35.311 32.600 0.039 0.000 1.671 115 M HN -0.183 nan 8.290 nan 0.000 0.470 116 L N 6.815 128.049 121.223 0.019 0.000 2.316 116 L HA 0.620 4.961 4.340 0.002 0.000 0.280 116 L C -1.656 175.199 176.870 -0.025 0.000 1.006 116 L CA -0.083 54.765 54.840 0.013 0.000 0.836 116 L CB 1.127 43.199 42.059 0.021 0.000 1.221 116 L HN 0.678 nan 8.230 nan 0.000 0.418 117 I N 6.575 127.131 120.570 -0.022 0.000 2.307 117 I HA 0.274 4.446 4.170 0.002 0.000 0.289 117 I C -0.651 175.398 176.117 -0.114 0.000 1.021 117 I CA -0.423 60.840 61.300 -0.062 0.000 1.224 117 I CB 0.970 38.954 38.000 -0.026 0.000 1.376 117 I HN 0.454 nan 8.210 nan 0.000 0.470 118 L N 6.985 128.059 121.223 -0.248 0.000 2.255 118 L HA 0.369 4.710 4.340 0.002 0.000 0.289 118 L C 0.940 177.570 176.870 -0.399 0.000 1.046 118 L CA -0.042 54.473 54.840 -0.541 0.000 0.816 118 L CB 0.588 42.041 42.059 -1.011 0.000 1.197 118 L HN 0.677 nan 8.230 nan 0.000 0.427 119 N N 1.734 120.310 118.700 -0.208 0.000 2.149 119 N HA -0.055 4.687 4.740 0.002 0.000 0.229 119 N C 0.369 175.931 175.510 0.086 0.000 1.284 119 N CA -0.318 52.731 53.050 -0.002 0.000 0.864 119 N CB 0.635 39.125 38.487 0.005 0.000 1.169 119 N HN 0.710 nan 8.380 nan 0.000 0.478 120 H N 1.834 120.977 119.070 0.120 0.000 2.852 120 H HA 0.284 4.841 4.556 0.002 0.000 0.362 120 H C 0.351 175.821 175.328 0.237 0.000 1.122 120 H CA 0.257 56.395 56.048 0.149 0.000 1.419 120 H CB 0.763 30.586 29.762 0.101 0.000 1.401 120 H HN 0.232 nan 8.280 nan 0.000 0.609 121 I N -1.502 119.207 120.570 0.232 0.000 2.994 121 I HA 0.382 4.553 4.170 0.002 0.000 0.306 121 I C -0.112 176.128 176.117 0.204 0.000 1.195 121 I CA -1.214 60.198 61.300 0.186 0.000 1.001 121 I CB 2.422 40.542 38.000 0.200 0.000 1.244 121 I HN 0.539 nan 8.210 nan 0.000 0.437 122 T N 1.641 116.307 114.554 0.186 0.000 2.868 122 T HA 0.103 4.454 4.350 0.002 0.000 0.292 122 T C 0.215 175.017 174.700 0.169 0.000 1.028 122 T CA -0.321 61.878 62.100 0.165 0.000 1.059 122 T CB 0.409 69.370 68.868 0.154 0.000 0.991 122 T HN 0.762 nan 8.240 nan 0.000 0.531 123 N N 2.322 121.104 118.700 0.137 0.000 2.359 123 N HA -0.032 4.709 4.740 0.002 0.000 0.261 123 N C -1.022 174.577 175.510 0.149 0.000 1.267 123 N CA 0.718 53.832 53.050 0.108 0.000 0.864 123 N CB 0.294 38.821 38.487 0.068 0.000 1.063 123 N HN 0.514 nan 8.380 nan 0.000 0.474 124 T N 1.953 116.562 114.554 0.093 0.000 2.928 124 T HA 0.342 4.694 4.350 0.002 0.000 0.296 124 T C -0.605 174.075 174.700 -0.033 0.000 1.000 124 T CA -0.749 61.397 62.100 0.076 0.000 0.989 124 T CB 1.318 70.212 68.868 0.043 0.000 1.005 124 T HN 0.611 nan 8.240 nan 0.000 0.442 125 S N 2.545 118.213 115.700 -0.053 0.000 2.704 125 S HA 0.764 5.235 4.470 0.002 0.000 0.296 125 S C -0.730 173.832 174.600 -0.063 0.000 1.138 125 S CA -1.145 57.014 58.200 -0.068 0.000 0.875 125 S CB 0.828 63.993 63.200 -0.058 0.000 1.151 125 S HN 0.561 nan 8.310 nan 0.000 0.500 126 L N 2.229 123.419 121.223 -0.055 0.000 2.325 126 L HA 0.454 4.795 4.340 0.002 0.000 0.284 126 L C -0.666 176.194 176.870 -0.016 0.000 1.089 126 L CA -0.181 54.638 54.840 -0.035 0.000 0.836 126 L CB -0.562 41.477 42.059 -0.034 0.000 1.184 126 L HN 0.704 nan 8.230 nan 0.000 0.444 127 N N 2.698 121.399 118.700 0.001 0.000 2.484 127 N HA 0.502 5.243 4.740 0.002 0.000 0.269 127 N C -1.146 174.382 175.510 0.029 0.000 1.237 127 N CA -0.906 52.151 53.050 0.010 0.000 0.838 127 N CB 1.639 40.120 38.487 -0.009 0.000 1.593 127 N HN 0.287 nan 8.380 nan 0.000 0.485 128 L N 0.843 122.076 121.223 0.016 0.000 2.483 128 L HA 0.219 4.560 4.340 0.002 0.000 0.276 128 L C -0.102 176.730 176.870 -0.063 0.000 1.213 128 L CA -0.044 54.769 54.840 -0.045 0.000 0.843 128 L CB 0.164 42.142 42.059 -0.136 0.000 1.107 128 L HN 0.541 nan 8.230 nan 0.000 0.487 129 F N 2.463 122.291 119.950 -0.204 0.000 2.462 129 F HA 0.176 4.704 4.527 0.002 0.000 0.360 129 F C -0.046 175.560 175.800 -0.324 0.000 1.134 129 F CA -0.141 57.763 58.000 -0.159 0.000 1.148 129 F CB -0.298 38.648 39.000 -0.090 0.000 1.147 129 F HN 0.313 nan 8.300 nan 0.000 0.550 130 H N 6.199 124.951 119.070 -0.531 0.000 2.786 130 H HA 0.201 4.758 4.556 0.002 0.000 0.284 130 H C 0.149 175.060 175.328 -0.696 0.000 1.104 130 H CA 0.024 55.758 56.048 -0.523 0.000 1.339 130 H CB 0.573 30.193 29.762 -0.236 0.000 1.427 130 H HN 0.658 nan 8.280 nan 0.000 0.497 131 D N 1.480 121.349 120.400 -0.885 0.000 3.046 131 D HA -0.234 4.407 4.640 0.002 0.000 0.210 131 D C -0.265 175.811 176.300 -0.373 0.000 1.124 131 D CA 0.767 54.482 54.000 -0.475 0.000 0.986 131 D CB -1.382 39.296 40.800 -0.203 0.000 1.118 131 D HN 0.503 nan 8.370 nan 0.000 0.416 132 D N 0.451 120.560 120.400 -0.485 0.000 2.713 132 D HA 0.251 4.893 4.640 0.002 0.000 0.229 132 D C 1.743 178.138 176.300 0.159 0.000 1.136 132 D CA -0.396 53.547 54.000 -0.095 0.000 1.010 132 D CB -0.718 40.081 40.800 -0.002 0.000 1.084 132 D HN 0.478 nan 8.370 nan 0.000 0.495 133 I N 1.116 121.729 120.570 0.072 0.000 2.361 133 I HA -0.268 3.903 4.170 0.002 0.000 0.251 133 I C 1.903 178.136 176.117 0.194 0.000 1.133 133 I CA 0.639 62.029 61.300 0.150 0.000 1.413 133 I CB -0.094 37.945 38.000 0.066 0.000 1.073 133 I HN 0.314 nan 8.210 nan 0.000 0.424 134 H N -0.510 118.636 119.070 0.127 0.000 2.353 134 H HA -0.212 4.345 4.556 0.002 0.000 0.300 134 H C 2.175 177.594 175.328 0.152 0.000 1.090 134 H CA 1.636 57.751 56.048 0.113 0.000 1.327 134 H CB -0.754 29.062 29.762 0.090 0.000 1.383 134 H HN 0.463 nan 8.280 nan 0.000 0.508 135 H N 0.462 119.657 119.070 0.208 0.000 2.389 135 H HA -0.056 4.501 4.556 0.002 0.000 0.299 135 H C 2.061 177.481 175.328 0.153 0.000 1.081 135 H CA 1.166 57.310 56.048 0.161 0.000 1.345 135 H CB 0.318 30.170 29.762 0.150 0.000 1.393 135 H HN 0.071 nan 8.280 nan 0.000 0.520 136 V N 1.285 121.263 119.914 0.107 0.000 2.295 136 V HA -0.244 3.878 4.120 0.002 0.000 0.246 136 V C 2.773 178.859 176.094 -0.014 0.000 1.049 136 V CA 2.126 64.424 62.300 -0.004 0.000 1.024 136 V CB -0.638 31.221 31.823 0.061 0.000 0.648 136 V HN 0.377 nan 8.190 nan 0.000 0.447 137 R N 0.242 120.780 120.500 0.063 0.000 2.075 137 R HA -0.191 4.150 4.340 0.002 0.000 0.232 137 R C 2.448 178.773 176.300 0.041 0.000 1.126 137 R CA 1.935 58.071 56.100 0.061 0.000 0.963 137 R CB -0.233 30.129 30.300 0.102 0.000 0.858 137 R HN 0.460 nan 8.270 nan 0.000 0.435 138 K N -0.209 120.219 120.400 0.048 0.000 2.057 138 K HA -0.065 4.257 4.320 0.002 0.000 0.206 138 K C 1.977 178.585 176.600 0.013 0.000 1.050 138 K CA 1.685 58.001 56.287 0.048 0.000 0.935 138 K CB 0.035 32.591 32.500 0.093 0.000 0.715 138 K HN 0.103 nan 8.250 nan 0.000 0.439 139 S N 0.952 116.602 115.700 -0.083 0.000 2.368 139 S HA -0.178 4.293 4.470 0.002 0.000 0.225 139 S C 1.742 176.318 174.600 -0.039 0.000 1.030 139 S CA 1.483 59.621 58.200 -0.103 0.000 0.999 139 S CB -0.216 62.827 63.200 -0.262 0.000 0.844 139 S HN 0.274 nan 8.310 nan 0.000 0.459 140 M N 1.647 121.233 119.600 -0.023 0.000 2.159 140 M HA -0.025 4.457 4.480 0.002 0.000 0.263 140 M C 1.795 178.159 176.300 0.106 0.000 1.063 140 M CA 1.393 56.720 55.300 0.045 0.000 1.110 140 M CB -0.473 32.147 32.600 0.032 0.000 1.374 140 M HN 0.097 nan 8.290 nan 0.000 0.411 141 E N -0.915 119.327 120.200 0.070 0.000 2.028 141 E HA -0.105 4.246 4.350 0.002 0.000 0.190 141 E C 2.123 178.773 176.600 0.083 0.000 0.984 141 E CA 1.577 58.019 56.400 0.071 0.000 0.800 141 E CB -0.480 29.256 29.700 0.060 0.000 0.758 141 E HN 0.376 nan 8.360 nan 0.000 0.448 142 V N 2.261 122.231 119.914 0.095 0.000 2.346 142 V HA -0.160 3.962 4.120 0.002 0.000 0.244 142 V C 1.685 177.863 176.094 0.140 0.000 1.037 142 V CA 1.498 63.897 62.300 0.166 0.000 1.029 142 V CB -0.419 31.506 31.823 0.171 0.000 0.663 142 V HN 0.149 nan 8.190 nan 0.000 0.454 143 N N -1.028 117.665 118.700 -0.011 0.000 2.416 143 N HA 0.010 4.752 4.740 0.002 0.000 0.177 143 N C 1.261 176.478 175.510 -0.488 0.000 1.036 143 N CA 0.956 53.852 53.050 -0.256 0.000 0.901 143 N CB 0.097 38.460 38.487 -0.206 0.000 0.976 143 N HN 0.573 nan 8.380 nan 0.000 0.444 144 F N -0.221 119.536 119.950 -0.322 0.000 2.423 144 F HA 0.272 4.801 4.527 0.002 0.000 0.269 144 F C 1.699 177.438 175.800 -0.103 0.000 0.880 144 F CA -0.260 57.581 58.000 -0.265 0.000 1.134 144 F CB -0.659 38.228 39.000 -0.188 0.000 1.143 144 F HN -0.171 nan 8.300 nan 0.000 0.802 145 L N 1.158 122.173 121.223 -0.346 0.000 2.046 145 L HA -0.095 4.246 4.340 0.002 0.000 0.208 145 L C 2.634 179.371 176.870 -0.221 0.000 1.077 145 L CA 2.473 57.053 54.840 -0.433 0.000 0.747 145 L CB -1.092 40.897 42.059 -0.117 0.000 0.896 145 L HN 0.458 nan 8.230 nan 0.000 0.432 146 S N -1.774 113.930 115.700 0.007 0.000 2.400 146 S HA -0.250 4.221 4.470 0.002 0.000 0.232 146 S C 2.046 176.792 174.600 0.243 0.000 1.025 146 S CA 1.178 59.475 58.200 0.162 0.000 0.993 146 S CB -0.987 62.403 63.200 0.316 0.000 0.808 146 S HN 0.484 nan 8.310 nan 0.000 0.478 147 Y N 1.982 122.266 120.300 -0.027 0.000 2.181 147 Y HA 0.021 4.572 4.550 0.002 0.000 0.288 147 Y C 2.800 178.732 175.900 0.053 0.000 1.146 147 Y CA 0.123 58.250 58.100 0.044 0.000 1.164 147 Y CB -1.075 37.426 38.460 0.067 0.000 0.982 147 Y HN 0.155 nan 8.280 nan 0.000 0.515 148 V N -1.267 118.595 119.914 -0.086 0.000 2.358 148 V HA -0.238 3.883 4.120 0.002 0.000 0.246 148 V C 2.327 178.369 176.094 -0.085 0.000 1.047 148 V CA 1.482 63.615 62.300 -0.279 0.000 1.035 148 V CB -0.998 30.323 31.823 -0.836 0.000 0.658 148 V HN 0.194 nan 8.190 nan 0.000 0.452 149 V N -0.178 119.696 119.914 -0.067 0.000 2.343 149 V HA -0.243 3.878 4.120 0.002 0.000 0.247 149 V C 2.318 178.434 176.094 0.038 0.000 1.051 149 V CA 1.916 64.209 62.300 -0.012 0.000 1.036 149 V CB -0.517 31.303 31.823 -0.005 0.000 0.654 149 V HN 0.435 nan 8.190 nan 0.000 0.451 150 L N -0.489 120.778 121.223 0.073 0.000 2.046 150 L HA -0.178 4.163 4.340 0.002 0.000 0.208 150 L C 2.634 179.562 176.870 0.097 0.000 1.077 150 L CA 1.977 56.870 54.840 0.089 0.000 0.747 150 L CB -0.958 41.163 42.059 0.103 0.000 0.896 150 L HN 0.329 nan 8.230 nan 0.000 0.432 151 T N -0.696 113.946 114.554 0.148 0.000 2.708 151 T HA -0.159 4.193 4.350 0.002 0.000 0.266 151 T C 2.004 176.794 174.700 0.150 0.000 1.037 151 T CA 1.388 63.610 62.100 0.203 0.000 1.146 151 T CB -0.197 68.893 68.868 0.370 0.000 0.865 151 T HN 0.042 nan 8.240 nan 0.000 0.435 152 V N 1.688 121.671 119.914 0.115 0.000 2.332 152 V HA -0.191 3.931 4.120 0.002 0.000 0.248 152 V C 2.845 178.971 176.094 0.052 0.000 1.055 152 V CA 1.776 64.127 62.300 0.085 0.000 1.038 152 V CB -1.125 30.733 31.823 0.057 0.000 0.651 152 V HN 0.537 nan 8.190 nan 0.000 0.450 153 A N -0.404 122.437 122.820 0.035 0.000 1.969 153 A HA -0.004 4.317 4.320 0.002 0.000 0.218 153 A C 2.276 179.858 177.584 -0.003 0.000 1.169 153 A CA 1.861 53.901 52.037 0.005 0.000 0.635 153 A CB -0.494 18.500 19.000 -0.010 0.000 0.810 153 A HN 0.580 nan 8.150 nan 0.000 0.445 154 A N -1.217 121.615 122.820 0.020 0.000 2.132 154 A HA 0.276 4.598 4.320 0.002 0.000 0.213 154 A C 1.911 179.506 177.584 0.018 0.000 1.154 154 A CA 0.953 52.996 52.037 0.009 0.000 0.753 154 A CB -0.361 18.657 19.000 0.030 0.000 0.826 154 A HN 0.449 nan 8.150 nan 0.000 0.469 155 L N 0.540 121.787 121.223 0.040 0.000 2.046 155 L HA -0.025 4.317 4.340 0.002 0.000 0.208 155 L C -0.820 176.045 176.870 -0.008 0.000 1.077 155 L CA 2.120 56.981 54.840 0.035 0.000 0.747 155 L CB -0.982 41.115 42.059 0.064 0.000 0.896 155 L HN 0.148 nan 8.230 nan 0.000 0.432 156 P HA -0.193 nan 4.420 nan 0.000 0.215 156 P C 2.004 179.284 177.300 -0.032 0.000 1.157 156 P CA 1.809 64.893 63.100 -0.027 0.000 0.874 156 P CB -0.069 31.616 31.700 -0.025 0.000 0.790 157 M N -1.732 117.849 119.600 -0.031 0.000 2.117 157 M HA -0.120 4.362 4.480 0.002 0.000 0.262 157 M C 2.050 178.334 176.300 -0.027 0.000 1.065 157 M CA 1.683 56.962 55.300 -0.035 0.000 1.114 157 M CB -0.833 31.741 32.600 -0.044 0.000 1.361 157 M HN -0.079 nan 8.290 nan 0.000 0.408 158 L N -0.354 120.859 121.223 -0.017 0.000 2.141 158 L HA -0.184 4.157 4.340 0.002 0.000 0.209 158 L C 2.325 179.179 176.870 -0.026 0.000 1.094 158 L CA 1.142 55.977 54.840 -0.009 0.000 0.763 158 L CB -0.527 41.541 42.059 0.016 0.000 0.908 158 L HN 0.246 nan 8.230 nan 0.000 0.437 159 K N -0.256 120.116 120.400 -0.046 0.000 2.097 159 K HA -0.228 4.093 4.320 0.002 0.000 0.205 159 K C 2.161 178.734 176.600 -0.046 0.000 1.050 159 K CA 1.193 57.441 56.287 -0.066 0.000 0.938 159 K CB -0.055 32.395 32.500 -0.083 0.000 0.718 159 K HN 0.109 nan 8.250 nan 0.000 0.442 160 Q N 0.767 120.545 119.800 -0.037 0.000 2.124 160 Q HA -0.124 4.217 4.340 0.002 0.000 0.202 160 Q C 1.635 177.620 176.000 -0.024 0.000 0.977 160 Q CA 2.049 57.833 55.803 -0.031 0.000 0.850 160 Q CB 0.085 28.804 28.738 -0.031 0.000 0.901 160 Q HN 0.291 nan 8.270 nan 0.000 0.429 161 S N -1.126 114.562 115.700 -0.021 0.000 2.540 161 S HA 0.132 4.603 4.470 0.002 0.000 0.218 161 S C 0.094 174.690 174.600 -0.007 0.000 0.977 161 S CA 0.026 58.219 58.200 -0.012 0.000 0.918 161 S CB 0.028 63.224 63.200 -0.008 0.000 0.806 161 S HN 0.449 nan 8.310 nan 0.000 0.496 162 N N 1.907 120.600 118.700 -0.012 0.000 2.725 162 N HA -0.112 4.630 4.740 0.002 0.000 0.251 162 N C 0.424 175.938 175.510 0.008 0.000 1.031 162 N CA 0.913 53.959 53.050 -0.007 0.000 0.720 162 N CB -1.593 36.891 38.487 -0.004 0.000 0.930 162 N HN 0.696 nan 8.380 nan 0.000 0.543 163 G N -0.569 108.237 108.800 0.010 0.000 2.531 163 G HA2 0.573 4.534 3.960 0.002 0.000 0.253 163 G HA3 0.573 4.534 3.960 0.002 0.000 0.253 163 G C -0.199 174.725 174.900 0.040 0.000 1.439 163 G CA 0.424 45.538 45.100 0.024 0.000 1.056 163 G HN 0.440 nan 8.290 nan 0.000 0.555 164 S N -1.584 114.144 115.700 0.045 0.000 2.536 164 S HA 0.605 5.077 4.470 0.002 0.000 0.271 164 S C -1.153 173.476 174.600 0.047 0.000 1.134 164 S CA -0.802 57.430 58.200 0.052 0.000 0.897 164 S CB 1.237 64.462 63.200 0.041 0.000 1.094 164 S HN 0.451 nan 8.310 nan 0.000 0.473 165 I N 3.551 124.153 120.570 0.053 0.000 2.378 165 I HA 0.516 4.687 4.170 0.002 0.000 0.291 165 I C -0.898 175.189 176.117 -0.050 0.000 0.992 165 I CA -0.998 60.311 61.300 0.014 0.000 1.154 165 I CB 2.046 40.087 38.000 0.070 0.000 1.315 165 I HN 0.399 nan 8.210 nan 0.000 0.448 166 V N 7.111 126.970 119.914 -0.092 0.000 2.409 166 V HA 0.381 4.502 4.120 0.002 0.000 0.291 166 V C -0.161 175.825 176.094 -0.180 0.000 1.020 166 V CA -0.681 61.551 62.300 -0.113 0.000 0.848 166 V CB 1.948 33.726 31.823 -0.076 0.000 0.990 166 V HN 0.394 nan 8.190 nan 0.000 0.430 167 V N 5.793 125.585 119.914 -0.204 0.000 2.357 167 V HA 0.395 4.517 4.120 0.002 0.000 0.284 167 V C -0.038 176.007 176.094 -0.082 0.000 1.018 167 V CA -0.630 61.554 62.300 -0.194 0.000 0.841 167 V CB 1.897 33.502 31.823 -0.364 0.000 0.991 167 V HN 0.620 nan 8.190 nan 0.000 0.437 168 V N 4.539 124.451 119.914 -0.003 0.000 2.461 168 V HA 0.547 4.668 4.120 0.002 0.000 0.275 168 V C 0.445 176.545 176.094 0.010 0.000 1.047 168 V CA 0.470 62.769 62.300 -0.002 0.000 0.955 168 V CB 1.215 33.044 31.823 0.010 0.000 0.988 168 V HN 0.961 nan 8.190 nan 0.000 0.471 169 S N 3.366 119.048 115.700 -0.029 0.000 3.255 169 S HA 0.850 5.322 4.470 0.002 0.000 0.305 169 S C -0.617 173.982 174.600 -0.001 0.000 1.067 169 S CA -0.344 57.830 58.200 -0.044 0.000 0.966 169 S CB 2.103 65.252 63.200 -0.085 0.000 1.366 169 S HN 0.742 nan 8.310 nan 0.000 0.717 170 S N 0.014 115.717 115.700 0.005 0.000 2.547 170 S HA 0.421 4.892 4.470 0.002 0.000 0.270 170 S C 0.641 175.301 174.600 0.100 0.000 1.150 170 S CA -0.743 57.511 58.200 0.091 0.000 0.850 170 S CB 1.122 64.449 63.200 0.211 0.000 1.118 170 S HN 0.603 nan 8.310 nan 0.000 0.461 171 L N 1.133 122.440 121.223 0.139 0.000 2.043 171 L HA -0.175 4.166 4.340 0.002 0.000 0.212 171 L C 2.431 179.504 176.870 0.339 0.000 1.075 171 L CA 1.879 56.853 54.840 0.225 0.000 0.752 171 L CB -0.530 41.684 42.059 0.257 0.000 0.891 171 L HN 0.913 nan 8.230 nan 0.000 0.432 172 A N -0.267 122.739 122.820 0.309 0.000 2.239 172 A HA 0.082 4.404 4.320 0.002 0.000 0.209 172 A C 1.955 179.794 177.584 0.425 0.000 1.171 172 A CA 1.028 53.343 52.037 0.463 0.000 0.768 172 A CB -0.685 18.526 19.000 0.351 0.000 0.790 172 A HN 0.450 nan 8.150 nan 0.000 0.478 173 G N -1.632 107.273 108.800 0.175 0.000 3.126 173 G HA2 0.201 4.163 3.960 0.002 0.000 0.224 173 G HA3 0.201 4.163 3.960 0.002 0.000 0.224 173 G C 1.199 175.742 174.900 -0.595 0.000 1.142 173 G CA 0.042 45.085 45.100 -0.095 0.000 0.759 173 G HN 0.273 nan 8.290 nan 0.000 0.550 174 K N -0.356 119.857 120.400 -0.312 0.000 2.504 174 K HA 0.241 4.562 4.320 0.002 0.000 0.203 174 K C 0.479 177.044 176.600 -0.057 0.000 1.350 174 K CA 0.428 56.526 56.287 -0.315 0.000 0.953 174 K CB 1.257 33.735 32.500 -0.036 0.000 1.243 174 K HN 0.315 nan 8.250 nan 0.000 0.534 175 V N -2.057 117.983 119.914 0.209 0.000 3.130 175 V HA 0.859 4.980 4.120 0.002 0.000 0.310 175 V C -0.953 175.351 176.094 0.349 0.000 1.158 175 V CA -1.407 61.052 62.300 0.264 0.000 1.029 175 V CB 1.747 33.613 31.823 0.071 0.000 1.057 175 V HN 0.028 nan 8.190 nan 0.000 0.436 176 A N 1.569 124.471 122.820 0.137 0.000 2.309 176 A HA 0.861 5.182 4.320 0.002 0.000 0.298 176 A C -1.195 176.332 177.584 -0.095 0.000 1.165 176 A CA -0.336 51.746 52.037 0.075 0.000 0.821 176 A CB 0.254 19.242 19.000 -0.020 0.000 1.102 176 A HN 0.963 nan 8.150 nan 0.000 0.500 177 Y N 1.778 122.122 120.300 0.075 0.000 2.512 177 Y HA 0.527 5.079 4.550 0.003 0.000 0.348 177 Y C -1.886 174.034 175.900 0.033 0.000 0.990 177 Y CA -1.951 56.183 58.100 0.057 0.000 1.033 177 Y CB 1.758 40.262 38.460 0.074 0.000 1.259 177 Y HN 0.576 nan 8.280 nan 0.000 0.461 178 P HA 0.140 nan 4.420 nan 0.000 0.274 178 P C -0.089 177.281 177.300 0.117 0.000 1.237 178 P CA -0.101 63.064 63.100 0.109 0.000 0.793 178 P CB 0.852 32.596 31.700 0.074 0.000 0.977 179 M N -2.100 117.548 119.600 0.081 0.000 2.990 179 M HA -0.145 4.337 4.480 0.002 0.000 0.206 179 M C 0.333 176.674 176.300 0.068 0.000 0.594 179 M CA 1.124 56.462 55.300 0.063 0.000 0.787 179 M CB -3.136 29.489 32.600 0.041 0.000 2.812 179 M HN 0.379 nan 8.290 nan 0.000 0.300 180 V N -3.037 116.936 119.914 0.099 0.000 2.872 180 V HA 0.802 4.924 4.120 0.002 0.000 0.367 180 V C 1.501 177.698 176.094 0.172 0.000 1.343 180 V CA 0.328 62.703 62.300 0.126 0.000 1.219 180 V CB -0.096 31.769 31.823 0.070 0.000 1.308 180 V HN 0.332 nan 8.190 nan 0.000 0.610 181 A N 1.496 124.385 122.820 0.115 0.000 1.883 181 A HA 0.079 4.400 4.320 0.002 0.000 0.217 181 A C 2.398 179.975 177.584 -0.012 0.000 1.186 181 A CA 2.529 54.572 52.037 0.009 0.000 0.624 181 A CB -0.657 18.285 19.000 -0.097 0.000 0.822 181 A HN 1.268 nan 8.150 nan 0.000 0.444 182 A N -1.689 121.162 122.820 0.051 0.000 1.898 182 A HA -0.088 4.233 4.320 0.002 0.000 0.216 182 A C 2.165 179.750 177.584 0.002 0.000 1.181 182 A CA 1.653 53.675 52.037 -0.026 0.000 0.620 182 A CB -0.836 18.117 19.000 -0.077 0.000 0.819 182 A HN 0.762 nan 8.150 nan 0.000 0.442 183 Y N 1.179 121.464 120.300 -0.024 0.000 2.145 183 Y HA -0.200 4.351 4.550 0.002 0.000 0.286 183 Y C 2.713 178.623 175.900 0.016 0.000 1.145 183 Y CA 1.958 60.055 58.100 -0.004 0.000 1.148 183 Y CB -0.359 38.130 38.460 0.048 0.000 0.981 183 Y HN 0.293 nan 8.280 nan 0.000 0.507 184 S N 0.520 116.332 115.700 0.186 0.000 2.370 184 S HA -0.241 4.231 4.470 0.002 0.000 0.226 184 S C 2.269 176.883 174.600 0.024 0.000 1.033 184 S CA 1.083 59.369 58.200 0.143 0.000 1.011 184 S CB -0.895 62.396 63.200 0.152 0.000 0.852 184 S HN 0.669 nan 8.310 nan 0.000 0.457 185 A N 1.865 124.629 122.820 -0.093 0.000 1.892 185 A HA -0.178 4.144 4.320 0.002 0.000 0.218 185 A C 2.403 179.906 177.584 -0.134 0.000 1.188 185 A CA 2.320 54.267 52.037 -0.150 0.000 0.631 185 A CB -1.104 17.790 19.000 -0.177 0.000 0.822 185 A HN 0.657 nan 8.150 nan 0.000 0.447 186 S N -0.820 114.785 115.700 -0.158 0.000 2.383 186 S HA -0.108 4.364 4.470 0.002 0.000 0.227 186 S C 1.848 176.338 174.600 -0.184 0.000 1.026 186 S CA 1.288 59.376 58.200 -0.187 0.000 0.981 186 S CB -0.173 62.923 63.200 -0.174 0.000 0.818 186 S HN 0.455 nan 8.310 nan 0.000 0.472 187 K N 0.704 120.980 120.400 -0.207 0.000 2.116 187 K HA 0.212 4.534 4.320 0.002 0.000 0.203 187 K C 1.727 178.311 176.600 -0.026 0.000 1.052 187 K CA 0.707 56.887 56.287 -0.178 0.000 0.952 187 K CB -0.803 31.517 32.500 -0.301 0.000 0.729 187 K HN 0.494 nan 8.250 nan 0.000 0.446 188 F N 1.740 121.610 119.950 -0.134 0.000 2.126 188 F HA -0.264 4.264 4.527 0.002 0.000 0.299 188 F C 2.482 178.215 175.800 -0.112 0.000 1.096 188 F CA 1.265 59.211 58.000 -0.089 0.000 1.255 188 F CB -0.348 38.601 39.000 -0.084 0.000 0.997 188 F HN 0.039 nan 8.300 nan 0.000 0.479 189 A N 0.237 123.026 122.820 -0.050 0.000 1.908 189 A HA -0.183 4.139 4.320 0.002 0.000 0.218 189 A C 2.176 179.722 177.584 -0.065 0.000 1.181 189 A CA 1.533 53.382 52.037 -0.314 0.000 0.627 189 A CB -1.108 17.326 19.000 -0.943 0.000 0.818 189 A HN 0.410 nan 8.150 nan 0.000 0.445 190 L N -0.608 120.699 121.223 0.140 0.000 2.042 190 L HA -0.223 4.119 4.340 0.002 0.000 0.210 190 L C 2.483 179.591 176.870 0.396 0.000 1.076 190 L CA 1.728 56.839 54.840 0.452 0.000 0.749 190 L CB -0.586 41.633 42.059 0.267 0.000 0.893 190 L HN 0.412 nan 8.230 nan 0.000 0.432 191 D N 0.071 120.565 120.400 0.156 0.000 2.084 191 D HA -0.145 4.497 4.640 0.002 0.000 0.194 191 D C 2.102 178.469 176.300 0.112 0.000 0.990 191 D CA 1.559 55.611 54.000 0.087 0.000 0.826 191 D CB -0.212 40.549 40.800 -0.066 0.000 0.971 191 D HN 0.208 nan 8.370 nan 0.000 0.453 192 G N -0.483 108.374 108.800 0.095 0.000 2.446 192 G HA2 -0.291 3.671 3.960 0.002 0.000 0.217 192 G HA3 -0.291 3.671 3.960 0.002 0.000 0.217 192 G C 1.699 176.656 174.900 0.096 0.000 1.168 192 G CA 0.806 45.953 45.100 0.078 0.000 0.771 192 G HN 0.380 nan 8.290 nan 0.000 0.551 193 F N 0.362 120.339 119.950 0.045 0.000 2.060 193 F HA 0.090 4.618 4.527 0.002 0.000 0.295 193 F C 2.368 178.079 175.800 -0.148 0.000 1.120 193 F CA 1.450 59.430 58.000 -0.033 0.000 1.205 193 F CB -0.113 38.912 39.000 0.041 0.000 0.986 193 F HN 0.113 nan 8.300 nan 0.000 0.470 194 F N -0.058 119.971 119.950 0.132 0.000 2.325 194 F HA -0.132 4.396 4.527 0.002 0.000 0.299 194 F C 2.546 178.268 175.800 -0.130 0.000 1.090 194 F CA 1.286 59.274 58.000 -0.020 0.000 1.392 194 F CB -0.692 38.386 39.000 0.130 0.000 1.053 194 F HN -0.109 nan 8.300 nan 0.000 0.521 195 S N -0.862 114.877 115.700 0.064 0.000 2.406 195 S HA -0.127 4.345 4.470 0.002 0.000 0.228 195 S C 2.199 176.743 174.600 -0.093 0.000 1.020 195 S CA 1.164 59.362 58.200 -0.003 0.000 0.965 195 S CB -0.277 62.932 63.200 0.015 0.000 0.798 195 S HN 0.245 nan 8.310 nan 0.000 0.488 196 S N 1.686 117.287 115.700 -0.164 0.000 2.355 196 S HA 0.040 4.511 4.470 0.002 0.000 0.222 196 S C 1.772 176.180 174.600 -0.321 0.000 1.031 196 S CA 0.874 58.944 58.200 -0.216 0.000 0.993 196 S CB -0.307 62.752 63.200 -0.234 0.000 0.859 196 S HN 0.319 nan 8.310 nan 0.000 0.453 197 I N 1.432 121.682 120.570 -0.533 0.000 2.493 197 I HA -0.077 4.094 4.170 0.002 0.000 0.254 197 I C 2.464 178.181 176.117 -0.666 0.000 1.160 197 I CA 0.786 61.676 61.300 -0.683 0.000 1.445 197 I CB -0.181 37.262 38.000 -0.928 0.000 1.086 197 I HN 0.147 nan 8.210 nan 0.000 0.433 198 R N 0.648 120.923 120.500 -0.376 0.000 2.083 198 R HA -0.201 4.140 4.340 0.002 0.000 0.237 198 R C 2.129 178.371 176.300 -0.096 0.000 1.137 198 R CA 1.329 57.316 56.100 -0.187 0.000 0.951 198 R CB 0.009 30.278 30.300 -0.052 0.000 0.851 198 R HN 0.131 nan 8.270 nan 0.000 0.434 199 K N 0.815 121.159 120.400 -0.094 0.000 2.057 199 K HA -0.150 4.171 4.320 0.002 0.000 0.207 199 K C 1.940 178.531 176.600 -0.016 0.000 1.049 199 K CA 1.570 57.838 56.287 -0.033 0.000 0.931 199 K CB -0.251 32.229 32.500 -0.033 0.000 0.714 199 K HN 0.436 nan 8.250 nan 0.000 0.440 200 E N -0.245 119.914 120.200 -0.069 0.000 2.077 200 E HA -0.169 4.182 4.350 0.002 0.000 0.193 200 E C 1.958 178.659 176.600 0.168 0.000 0.989 200 E CA 0.971 57.376 56.400 0.008 0.000 0.800 200 E CB -0.183 29.491 29.700 -0.044 0.000 0.746 200 E HN 0.271 nan 8.360 nan 0.000 0.452 201 Y N 0.584 120.877 120.300 -0.011 0.000 2.293 201 Y HA -0.111 4.440 4.550 0.002 0.000 0.291 201 Y C 2.693 178.600 175.900 0.011 0.000 1.137 201 Y CA 0.640 58.742 58.100 0.003 0.000 1.202 201 Y CB -0.958 37.510 38.460 0.013 0.000 0.990 201 Y HN 0.011 nan 8.280 nan 0.000 0.537 202 S N 0.087 115.887 115.700 0.167 0.000 2.356 202 S HA -0.129 4.342 4.470 0.002 0.000 0.223 202 S C 2.234 176.883 174.600 0.081 0.000 1.032 202 S CA 1.719 59.981 58.200 0.104 0.000 1.005 202 S CB -0.762 62.486 63.200 0.081 0.000 0.867 202 S HN 0.279 nan 8.310 nan 0.000 0.449 203 V N 1.125 121.084 119.914 0.074 0.000 2.548 203 V HA 0.066 4.188 4.120 0.002 0.000 0.249 203 V C 2.088 178.213 176.094 0.051 0.000 1.055 203 V CA 1.880 64.212 62.300 0.054 0.000 1.065 203 V CB -1.021 30.826 31.823 0.040 0.000 0.681 203 V HN 0.662 nan 8.190 nan 0.000 0.462 204 S N -0.781 114.960 115.700 0.068 0.000 2.575 204 S HA 0.177 4.649 4.470 0.002 0.000 0.215 204 S C 0.980 175.597 174.600 0.028 0.000 0.966 204 S CA -0.172 58.058 58.200 0.049 0.000 0.911 204 S CB -0.285 62.953 63.200 0.063 0.000 0.780 204 S HN 0.595 nan 8.310 nan 0.000 0.514 205 R N 0.071 120.593 120.500 0.038 0.000 3.422 205 R HA -0.099 4.242 4.340 0.002 0.000 0.267 205 R C -0.870 175.422 176.300 -0.014 0.000 1.074 205 R CA 0.501 56.612 56.100 0.020 0.000 0.718 205 R CB -2.981 27.326 30.300 0.012 0.000 1.157 205 R HN 0.465 nan 8.270 nan 0.000 0.440 206 V N 1.726 121.617 119.914 -0.038 0.000 2.432 206 V HA 0.078 4.199 4.120 0.002 0.000 0.271 206 V C 1.265 177.302 176.094 -0.095 0.000 1.046 206 V CA -0.321 61.883 62.300 -0.158 0.000 0.945 206 V CB 1.456 33.001 31.823 -0.463 0.000 0.992 206 V HN 0.164 nan 8.190 nan 0.000 0.471 207 N N 4.881 123.535 118.700 -0.076 0.000 3.052 207 N HA 0.163 4.904 4.740 0.002 0.000 0.302 207 N C -0.817 174.687 175.510 -0.011 0.000 1.332 207 N CA 0.082 53.120 53.050 -0.020 0.000 1.129 207 N CB 0.205 38.684 38.487 -0.014 0.000 1.436 207 N HN 0.437 nan 8.380 nan 0.000 0.536 208 V N 1.088 121.003 119.914 0.001 0.000 2.407 208 V HA 0.367 4.488 4.120 0.002 0.000 0.291 208 V C 0.133 176.326 176.094 0.164 0.000 1.018 208 V CA -0.965 61.370 62.300 0.058 0.000 0.842 208 V CB 1.308 33.142 31.823 0.019 0.000 0.996 208 V HN 0.456 nan 8.190 nan 0.000 0.426 209 S N 5.915 121.687 115.700 0.119 0.000 2.601 209 S HA 0.759 5.230 4.470 0.002 0.000 0.271 209 S C -0.556 174.117 174.600 0.122 0.000 1.305 209 S CA -0.536 57.732 58.200 0.114 0.000 1.022 209 S CB 1.198 64.441 63.200 0.072 0.000 0.940 209 S HN 0.516 nan 8.310 nan 0.000 0.525 210 I N 1.706 122.337 120.570 0.100 0.000 2.478 210 I HA 0.297 4.468 4.170 0.002 0.000 0.287 210 I C -0.653 175.479 176.117 0.024 0.000 1.042 210 I CA -0.371 60.973 61.300 0.074 0.000 1.067 210 I CB 2.317 40.386 38.000 0.116 0.000 1.233 210 I HN 0.638 nan 8.210 nan 0.000 0.431 211 T N 6.921 121.463 114.554 -0.020 0.000 2.786 211 T HA 0.465 4.816 4.350 0.002 0.000 0.283 211 T C -0.638 174.012 174.700 -0.084 0.000 0.992 211 T CA -0.369 61.706 62.100 -0.041 0.000 0.954 211 T CB 1.412 70.256 68.868 -0.040 0.000 0.934 211 T HN 0.211 nan 8.240 nan 0.000 0.440 212 L N 4.137 125.308 121.223 -0.087 0.000 2.282 212 L HA 0.597 4.939 4.340 0.002 0.000 0.288 212 L C -0.780 175.987 176.870 -0.171 0.000 1.033 212 L CA -0.386 54.383 54.840 -0.118 0.000 0.807 212 L CB 0.366 42.371 42.059 -0.089 0.000 1.209 212 L HN 0.737 nan 8.230 nan 0.000 0.423 213 C N 4.449 123.652 119.300 -0.161 0.000 2.329 213 C HA 0.658 5.119 4.460 0.002 0.000 0.329 213 C C -0.061 174.812 174.990 -0.195 0.000 1.275 213 C CA -1.022 57.887 59.018 -0.182 0.000 1.726 213 C CB 0.917 28.590 27.740 -0.112 0.000 2.291 213 C HN 0.553 nan 8.230 nan 0.000 0.514 214 V N 5.345 125.085 119.914 -0.290 0.000 2.326 214 V HA 0.393 4.514 4.120 0.002 0.000 0.281 214 V C -0.188 175.890 176.094 -0.027 0.000 1.015 214 V CA -0.123 62.050 62.300 -0.211 0.000 0.823 214 V CB 0.797 32.362 31.823 -0.430 0.000 1.009 214 V HN 0.703 nan 8.190 nan 0.000 0.436 215 L N 4.184 125.434 121.223 0.046 0.000 2.307 215 L HA 0.720 5.061 4.340 0.002 0.000 0.284 215 L C 1.109 178.047 176.870 0.112 0.000 1.023 215 L CA -0.311 54.599 54.840 0.116 0.000 0.810 215 L CB 1.697 43.823 42.059 0.111 0.000 1.231 215 L HN 0.693 nan 8.230 nan 0.000 0.423 216 G N 1.896 110.765 108.800 0.116 0.000 2.485 216 G HA2 0.284 4.245 3.960 0.002 0.000 0.260 216 G HA3 0.284 4.245 3.960 0.002 0.000 0.260 216 G C -0.540 174.397 174.900 0.062 0.000 1.459 216 G CA -0.657 44.489 45.100 0.077 0.000 1.060 216 G HN 0.416 nan 8.290 nan 0.000 0.546 217 L N 0.648 121.892 121.223 0.035 0.000 2.433 217 L HA 0.322 4.663 4.340 0.002 0.000 0.275 217 L C -0.466 176.440 176.870 0.060 0.000 1.128 217 L CA -0.185 54.670 54.840 0.026 0.000 0.875 217 L CB -0.043 42.021 42.059 0.008 0.000 1.171 217 L HN 0.121 nan 8.230 nan 0.000 0.463 218 I N 4.614 125.224 120.570 0.067 0.000 2.474 218 I HA 0.239 4.410 4.170 0.002 0.000 0.294 218 I C 0.224 176.375 176.117 0.055 0.000 1.005 218 I CA -0.691 60.665 61.300 0.094 0.000 1.113 218 I CB 1.525 39.589 38.000 0.107 0.000 1.289 218 I HN 0.613 nan 8.210 nan 0.000 0.436 219 D N 2.428 122.863 120.400 0.058 0.000 2.652 219 D HA -0.042 4.600 4.640 0.002 0.000 0.247 219 D C 0.630 176.945 176.300 0.026 0.000 1.232 219 D CA -0.269 53.754 54.000 0.037 0.000 0.863 219 D CB -0.678 40.147 40.800 0.041 0.000 1.023 219 D HN 0.585 nan 8.370 nan 0.000 0.474 220 T N -3.360 111.207 114.554 0.021 0.000 2.856 220 T HA 0.038 4.390 4.350 0.002 0.000 0.306 220 T C 1.165 175.868 174.700 0.004 0.000 1.062 220 T CA -0.589 61.518 62.100 0.011 0.000 1.083 220 T CB 1.581 70.454 68.868 0.010 0.000 0.984 220 T HN -0.034 nan 8.240 nan 0.000 0.542 221 E N 1.297 121.497 120.200 0.000 0.000 2.085 221 E HA -0.137 4.214 4.350 0.002 0.000 0.194 221 E C 2.278 178.874 176.600 -0.007 0.000 0.994 221 E CA 1.708 58.106 56.400 -0.003 0.000 0.801 221 E CB -0.756 28.941 29.700 -0.005 0.000 0.743 221 E HN 0.814 nan 8.360 nan 0.000 0.453 222 T N 1.185 115.735 114.554 -0.006 0.000 2.652 222 T HA -0.185 4.166 4.350 0.002 0.000 0.267 222 T C 1.941 176.629 174.700 -0.020 0.000 1.039 222 T CA 1.822 63.915 62.100 -0.011 0.000 1.153 222 T CB -0.239 68.627 68.868 -0.004 0.000 0.863 222 T HN 0.305 nan 8.240 nan 0.000 0.428 223 A N 1.500 124.309 122.820 -0.018 0.000 1.898 223 A HA -0.031 4.290 4.320 0.002 0.000 0.216 223 A C 2.293 179.863 177.584 -0.023 0.000 1.181 223 A CA 1.327 53.347 52.037 -0.028 0.000 0.620 223 A CB -0.513 18.476 19.000 -0.018 0.000 0.819 223 A HN 0.313 nan 8.150 nan 0.000 0.442 224 M N -0.167 119.425 119.600 -0.012 0.000 2.213 224 M HA -0.092 4.389 4.480 0.002 0.000 0.263 224 M C 1.828 178.120 176.300 -0.013 0.000 1.062 224 M CA 1.512 56.807 55.300 -0.010 0.000 1.105 224 M CB -1.172 31.426 32.600 -0.003 0.000 1.385 224 M HN 0.396 nan 8.290 nan 0.000 0.417 225 K N 0.057 120.448 120.400 -0.015 0.000 2.103 225 K HA 0.044 4.366 4.320 0.002 0.000 0.204 225 K C 2.112 178.699 176.600 -0.023 0.000 1.052 225 K CA 1.207 57.484 56.287 -0.017 0.000 0.945 225 K CB -0.200 32.291 32.500 -0.015 0.000 0.722 225 K HN 0.275 nan 8.250 nan 0.000 0.443 226 A N 1.058 123.859 122.820 -0.031 0.000 1.969 226 A HA -0.095 4.226 4.320 0.002 0.000 0.218 226 A C 2.034 179.594 177.584 -0.039 0.000 1.169 226 A CA 1.617 53.629 52.037 -0.042 0.000 0.635 226 A CB -0.375 18.588 19.000 -0.062 0.000 0.810 226 A HN 0.210 nan 8.150 nan 0.000 0.445 227 V N -1.798 118.096 119.914 -0.033 0.000 3.376 227 V HA 0.112 4.233 4.120 0.002 0.000 0.313 227 V C 1.665 177.748 176.094 -0.018 0.000 1.393 227 V CA 0.939 63.222 62.300 -0.028 0.000 1.125 227 V CB -0.741 31.065 31.823 -0.029 0.000 1.037 227 V HN 0.551 nan 8.190 nan 0.000 0.440 228 S N 1.085 116.776 115.700 -0.016 0.000 2.419 228 S HA -0.014 4.457 4.470 0.002 0.000 0.233 228 S C 1.714 176.308 174.600 -0.009 0.000 1.016 228 S CA 1.512 59.705 58.200 -0.011 0.000 0.974 228 S CB -0.681 62.513 63.200 -0.011 0.000 0.786 228 S HN 0.892 nan 8.310 nan 0.000 0.492 229 G N 1.268 110.062 108.800 -0.010 0.000 3.284 229 G HA2 0.519 4.480 3.960 0.002 0.000 0.236 229 G HA3 0.519 4.480 3.960 0.002 0.000 0.236 229 G C 0.312 175.209 174.900 -0.005 0.000 1.158 229 G CA -0.079 45.017 45.100 -0.007 0.000 0.774 229 G HN 0.728 nan 8.290 nan 0.000 0.545 236 A N 2.838 125.700 122.820 0.069 0.000 2.322 236 A HA 0.818 5.139 4.320 0.002 0.000 0.269 236 A C -2.477 175.206 177.584 0.166 0.000 1.094 236 A CA -1.495 50.613 52.037 0.119 0.000 0.807 236 A CB -0.260 18.821 19.000 0.135 0.000 1.047 236 A HN 0.546 nan 8.150 nan 0.000 0.487 237 P HA 0.127 nan 4.420 nan 0.000 0.276 237 P C 0.185 177.557 177.300 0.120 0.000 1.243 237 P CA -0.241 62.938 63.100 0.132 0.000 0.768 237 P CB 0.784 32.556 31.700 0.120 0.000 0.856 238 K N 3.010 123.456 120.400 0.077 0.000 2.147 238 K HA -0.203 4.119 4.320 0.002 0.000 0.205 238 K C 1.635 178.254 176.600 0.032 0.000 1.049 238 K CA 1.319 57.631 56.287 0.042 0.000 0.936 238 K CB -0.298 32.220 32.500 0.030 0.000 0.722 238 K HN 0.337 nan 8.250 nan 0.000 0.446 239 E N 1.367 121.608 120.200 0.069 0.000 2.077 239 E HA -0.237 4.114 4.350 0.002 0.000 0.193 239 E C 2.136 178.837 176.600 0.168 0.000 0.989 239 E CA 1.256 57.739 56.400 0.139 0.000 0.800 239 E CB 0.081 29.857 29.700 0.126 0.000 0.746 239 E HN 0.528 nan 8.360 nan 0.000 0.452 240 E N -0.117 120.118 120.200 0.058 0.000 2.072 240 E HA -0.184 4.167 4.350 0.002 0.000 0.190 240 E C 2.184 178.569 176.600 -0.358 0.000 0.982 240 E CA 1.016 57.389 56.400 -0.044 0.000 0.803 240 E CB -0.196 29.555 29.700 0.085 0.000 0.755 240 E HN 0.362 nan 8.360 nan 0.000 0.453 241 C N 0.541 119.530 119.300 -0.519 0.000 2.393 241 C HA -0.136 4.325 4.460 0.002 0.000 0.276 241 C C 2.909 177.619 174.990 -0.467 0.000 1.215 241 C CA 1.606 60.078 59.018 -0.910 0.000 1.743 241 C CB -1.193 26.294 27.740 -0.421 0.000 2.044 241 C HN 0.608 nan 8.230 nan 0.000 0.464 242 A N -0.149 122.545 122.820 -0.209 0.000 1.908 242 A HA -0.138 4.184 4.320 0.002 0.000 0.218 242 A C 2.089 179.559 177.584 -0.189 0.000 1.181 242 A CA 1.982 53.963 52.037 -0.094 0.000 0.627 242 A CB -0.837 18.220 19.000 0.094 0.000 0.818 242 A HN 0.661 nan 8.150 nan 0.000 0.445 243 L N -0.299 120.720 121.223 -0.339 0.000 2.056 243 L HA -0.101 4.240 4.340 0.002 0.000 0.207 243 L C 2.128 178.732 176.870 -0.442 0.000 1.078 243 L CA 2.130 56.631 54.840 -0.564 0.000 0.749 243 L CB -0.586 41.061 42.059 -0.687 0.000 0.901 243 L HN 0.338 nan 8.230 nan 0.000 0.433 244 E N -0.180 119.790 120.200 -0.385 0.000 2.150 244 E HA -0.170 4.182 4.350 0.002 0.000 0.193 244 E C 2.341 178.786 176.600 -0.259 0.000 0.985 244 E CA 1.408 57.621 56.400 -0.310 0.000 0.814 244 E CB -0.256 29.291 29.700 -0.255 0.000 0.752 244 E HN 0.582 nan 8.360 nan 0.000 0.466 245 I N 0.748 121.171 120.570 -0.246 0.000 2.179 245 I HA -0.269 3.902 4.170 0.002 0.000 0.242 245 I C 2.401 178.418 176.117 -0.168 0.000 1.088 245 I CA 0.970 62.167 61.300 -0.172 0.000 1.357 245 I CB -0.266 37.650 38.000 -0.139 0.000 1.051 245 I HN 0.027 nan 8.210 nan 0.000 0.409 246 I N 0.621 121.073 120.570 -0.198 0.000 2.208 246 I HA -0.317 3.854 4.170 0.002 0.000 0.245 246 I C 2.516 178.485 176.117 -0.247 0.000 1.097 246 I CA 1.549 62.747 61.300 -0.170 0.000 1.363 246 I CB -0.385 37.525 38.000 -0.150 0.000 1.051 246 I HN 0.157 nan 8.210 nan 0.000 0.413 247 K N 0.623 120.724 120.400 -0.498 0.000 2.026 247 K HA -0.131 4.190 4.320 0.002 0.000 0.208 247 K C 2.219 178.685 176.600 -0.222 0.000 1.048 247 K CA 1.540 57.413 56.287 -0.690 0.000 0.929 247 K CB -0.584 31.430 32.500 -0.811 0.000 0.713 247 K HN 0.461 nan 8.250 nan 0.000 0.439 248 G N 0.855 109.557 108.800 -0.164 0.000 2.446 248 G HA2 -0.242 3.719 3.960 0.002 0.000 0.217 248 G HA3 -0.242 3.719 3.960 0.002 0.000 0.217 248 G C 1.580 176.461 174.900 -0.031 0.000 1.168 248 G CA 1.083 46.141 45.100 -0.071 0.000 0.771 248 G HN 0.430 nan 8.290 nan 0.000 0.551 249 G N 1.023 109.799 108.800 -0.040 0.000 2.418 249 G HA2 0.057 4.018 3.960 0.002 0.000 0.217 249 G HA3 0.057 4.018 3.960 0.002 0.000 0.217 249 G C 2.057 176.979 174.900 0.036 0.000 1.158 249 G CA 1.526 46.623 45.100 -0.006 0.000 0.771 249 G HN 0.654 nan 8.290 nan 0.000 0.545 250 A N 0.452 123.314 122.820 0.070 0.000 1.933 250 A HA 0.156 4.477 4.320 0.002 0.000 0.218 250 A C 2.263 179.924 177.584 0.129 0.000 1.175 250 A CA 0.999 53.123 52.037 0.144 0.000 0.628 250 A CB -0.317 18.876 19.000 0.321 0.000 0.814 250 A HN 0.349 nan 8.150 nan 0.000 0.444 251 L N -1.649 119.646 121.223 0.119 0.000 2.599 251 L HA 0.081 4.422 4.340 0.002 0.000 0.230 251 L C 0.491 177.396 176.870 0.058 0.000 1.141 251 L CA 0.081 54.978 54.840 0.094 0.000 0.877 251 L CB -0.183 41.933 42.059 0.095 0.000 1.009 251 L HN 0.406 nan 8.230 nan 0.000 0.447 252 R N -0.041 120.488 120.500 0.049 0.000 3.531 252 R HA -0.185 4.156 4.340 0.002 0.000 0.280 252 R C -0.086 176.234 176.300 0.034 0.000 1.130 252 R CA 0.316 56.440 56.100 0.041 0.000 0.757 252 R CB -2.067 28.259 30.300 0.044 0.000 1.218 252 R HN 0.504 nan 8.270 nan 0.000 0.454 253 Q N 0.504 120.320 119.800 0.026 0.000 2.373 253 Q HA 0.057 4.398 4.340 0.002 0.000 0.255 253 Q C 1.036 177.047 176.000 0.018 0.000 0.980 253 Q CA -0.133 55.684 55.803 0.023 0.000 0.882 253 Q CB 0.731 29.481 28.738 0.020 0.000 1.249 253 Q HN 0.237 nan 8.270 nan 0.000 0.438 254 E N 1.313 121.528 120.200 0.025 0.000 2.072 254 E HA -0.135 4.216 4.350 0.002 0.000 0.191 254 E C -0.280 176.322 176.600 0.003 0.000 0.985 254 E CA 1.107 57.520 56.400 0.022 0.000 0.801 254 E CB 0.325 30.044 29.700 0.032 0.000 0.750 254 E HN 0.519 nan 8.360 nan 0.000 0.452 255 E N -0.125 120.082 120.200 0.012 0.000 2.340 255 E HA 0.419 4.770 4.350 0.002 0.000 0.273 255 E C -1.445 175.131 176.600 -0.039 0.000 0.891 255 E CA -0.514 55.857 56.400 -0.049 0.000 0.757 255 E CB 3.119 32.811 29.700 -0.013 0.000 1.231 255 E HN -0.182 nan 8.360 nan 0.000 0.439 256 V N 2.415 122.231 119.914 -0.164 0.000 2.540 256 V HA 0.375 4.496 4.120 0.002 0.000 0.302 256 V C -1.431 174.524 176.094 -0.232 0.000 1.035 256 V CA -0.758 61.492 62.300 -0.082 0.000 0.873 256 V CB 0.954 32.735 31.823 -0.071 0.000 0.992 256 V HN 0.568 nan 8.190 nan 0.000 0.428 257 Y N 4.109 124.440 120.300 0.052 0.000 2.341 257 Y HA 0.632 5.184 4.550 0.003 0.000 0.338 257 Y C -0.658 175.316 175.900 0.125 0.000 0.965 257 Y CA -0.636 57.505 58.100 0.068 0.000 1.108 257 Y CB 1.762 40.241 38.460 0.032 0.000 1.180 257 Y HN 0.653 nan 8.280 nan 0.000 0.458 258 Y N 2.704 123.066 120.300 0.104 0.000 2.386 258 Y HA 0.562 5.113 4.550 0.002 0.000 0.334 258 Y C -1.410 174.535 175.900 0.075 0.000 1.002 258 Y CA -0.847 57.293 58.100 0.067 0.000 1.068 258 Y CB 1.726 40.197 38.460 0.019 0.000 1.203 258 Y HN 0.771 nan 8.280 nan 0.000 0.443 259 D N 1.366 121.411 120.400 -0.592 0.000 2.653 259 D HA 0.296 4.938 4.640 0.002 0.000 0.258 259 D C -0.164 175.866 176.300 -0.450 0.000 1.252 259 D CA -0.372 53.410 54.000 -0.363 0.000 0.777 259 D CB 2.024 42.770 40.800 -0.090 0.000 1.339 259 D HN 0.363 nan 8.370 nan 0.000 0.422 260 S N -0.249 115.314 115.700 -0.229 0.000 2.419 260 S HA 0.003 4.475 4.470 0.002 0.000 0.233 260 S C 0.745 175.302 174.600 -0.072 0.000 1.016 260 S CA 0.696 58.815 58.200 -0.134 0.000 0.974 260 S CB -0.111 63.061 63.200 -0.046 0.000 0.786 260 S HN 0.361 nan 8.310 nan 0.000 0.492 261 S N -0.364 115.317 115.700 -0.032 0.000 2.482 261 S HA 0.506 4.977 4.470 0.002 0.000 0.303 261 S C 0.692 175.331 174.600 0.065 0.000 1.091 261 S CA -0.712 57.526 58.200 0.064 0.000 1.057 261 S CB 0.899 64.177 63.200 0.129 0.000 1.031 261 S HN 0.237 nan 8.310 nan 0.000 0.485 262 L N 3.469 124.733 121.223 0.069 0.000 2.275 262 L HA -0.037 4.304 4.340 0.002 0.000 0.215 262 L C 1.427 178.292 176.870 -0.007 0.000 1.119 262 L CA 1.046 55.883 54.840 -0.005 0.000 0.790 262 L CB -0.257 41.761 42.059 -0.068 0.000 0.919 262 L HN 0.751 nan 8.230 nan 0.000 0.443 263 W N 0.115 121.395 121.300 -0.032 0.000 2.338 263 W HA -0.200 4.461 4.660 0.001 0.000 0.304 263 W C 2.680 179.183 176.519 -0.026 0.000 1.212 263 W CA 1.690 59.019 57.345 -0.027 0.000 1.264 263 W CB -0.980 28.469 29.460 -0.018 0.000 1.142 263 W HN 0.028 nan 8.180 nan 0.000 0.512 264 T N -0.787 113.890 114.554 0.204 0.000 2.701 264 T HA -0.198 4.154 4.350 0.002 0.000 0.263 264 T C 1.849 176.583 174.700 0.057 0.000 1.040 264 T CA 2.482 64.656 62.100 0.122 0.000 1.147 264 T CB -1.024 67.906 68.868 0.104 0.000 0.865 264 T HN 0.270 nan 8.240 nan 0.000 0.426 265 T N 1.140 115.710 114.554 0.028 0.000 2.867 265 T HA 0.103 4.454 4.350 0.002 0.000 0.268 265 T C 2.035 176.662 174.700 -0.122 0.000 1.057 265 T CA 0.697 62.795 62.100 -0.003 0.000 1.136 265 T CB -0.582 68.302 68.868 0.027 0.000 0.874 265 T HN 0.244 nan 8.240 nan 0.000 0.466 266 L N -0.189 120.969 121.223 -0.107 0.000 2.095 266 L HA 0.241 4.582 4.340 0.002 0.000 0.204 266 L C 2.640 179.418 176.870 -0.152 0.000 1.080 266 L CA 0.798 55.547 54.840 -0.151 0.000 0.759 266 L CB -0.370 41.590 42.059 -0.164 0.000 0.914 266 L HN 0.227 nan 8.230 nan 0.000 0.439 267 L N -0.830 120.337 121.223 -0.093 0.000 2.270 267 L HA -0.093 4.248 4.340 0.002 0.000 0.210 267 L C 2.356 179.185 176.870 -0.068 0.000 1.104 267 L CA 0.456 55.261 54.840 -0.059 0.000 0.804 267 L CB -0.085 41.986 42.059 0.021 0.000 0.937 267 L HN 0.176 nan 8.230 nan 0.000 0.450 268 I N -0.152 120.370 120.570 -0.080 0.000 2.676 268 I HA -0.106 4.066 4.170 0.002 0.000 0.259 268 I C 1.422 177.434 176.117 -0.175 0.000 1.194 268 I CA 0.558 61.822 61.300 -0.059 0.000 1.473 268 I CB -0.075 37.953 38.000 0.047 0.000 1.096 268 I HN 0.048 nan 8.210 nan 0.000 0.443 269 R N 1.334 121.611 120.500 -0.372 0.000 2.623 269 R HA 0.008 4.350 4.340 0.002 0.000 0.271 269 R C 0.289 176.484 176.300 -0.175 0.000 1.043 269 R CA 0.309 56.153 56.100 -0.426 0.000 1.083 269 R CB -0.089 29.932 30.300 -0.464 0.000 0.974 269 R HN 0.292 nan 8.270 nan 0.000 0.436 270 N N 4.046 122.687 118.700 -0.099 0.000 2.918 270 N HA 0.157 4.898 4.740 0.002 0.000 0.270 270 N C -1.787 173.698 175.510 -0.042 0.000 1.536 270 N CA -1.603 51.417 53.050 -0.049 0.000 0.877 270 N CB 0.839 39.316 38.487 -0.016 0.000 1.190 270 N HN 0.382 nan 8.380 nan 0.000 0.492 271 P HA -0.078 nan 4.420 nan 0.000 0.220 271 P C 1.079 178.355 177.300 -0.039 0.000 1.148 271 P CA 0.924 63.997 63.100 -0.046 0.000 0.803 271 P CB 0.393 32.060 31.700 -0.056 0.000 0.782 272 S N 0.125 115.802 115.700 -0.038 0.000 2.382 272 S HA -0.163 4.309 4.470 0.002 0.000 0.228 272 S C 2.102 176.671 174.600 -0.052 0.000 1.027 272 S CA 1.205 59.382 58.200 -0.039 0.000 0.991 272 S CB -0.662 62.520 63.200 -0.030 0.000 0.823 272 S HN 0.248 nan 8.310 nan 0.000 0.469 273 R N 1.513 121.987 120.500 -0.042 0.000 2.083 273 R HA -0.118 4.223 4.340 0.002 0.000 0.237 273 R C 1.828 178.094 176.300 -0.057 0.000 1.137 273 R CA 1.392 57.462 56.100 -0.050 0.000 0.951 273 R CB -0.114 30.173 30.300 -0.022 0.000 0.851 273 R HN 0.126 nan 8.270 nan 0.000 0.434 274 K N 0.526 120.908 120.400 -0.030 0.000 2.097 274 K HA -0.103 4.219 4.320 0.002 0.000 0.205 274 K C 2.143 178.742 176.600 -0.001 0.000 1.050 274 K CA 1.248 57.528 56.287 -0.011 0.000 0.938 274 K CB -0.289 32.208 32.500 -0.006 0.000 0.718 274 K HN 0.356 nan 8.250 nan 0.000 0.442 275 I N 1.026 121.584 120.570 -0.019 0.000 2.179 275 I HA -0.266 3.905 4.170 0.002 0.000 0.242 275 I C 2.313 178.417 176.117 -0.021 0.000 1.088 275 I CA 1.026 62.334 61.300 0.012 0.000 1.357 275 I CB -0.253 37.741 38.000 -0.010 0.000 1.051 275 I HN 0.014 nan 8.210 nan 0.000 0.409 276 L N 0.207 121.327 121.223 -0.172 0.000 2.046 276 L HA -0.213 4.128 4.340 0.002 0.000 0.208 276 L C 2.495 179.008 176.870 -0.594 0.000 1.077 276 L CA 1.462 56.002 54.840 -0.499 0.000 0.747 276 L CB -0.633 41.064 42.059 -0.604 0.000 0.896 276 L HN 0.254 nan 8.230 nan 0.000 0.432 277 E N -0.276 119.758 120.200 -0.277 0.000 2.097 277 E HA -0.286 4.065 4.350 0.002 0.000 0.196 277 E C 1.986 178.581 176.600 -0.009 0.000 1.000 277 E CA 1.735 58.067 56.400 -0.113 0.000 0.804 277 E CB -0.245 29.442 29.700 -0.022 0.000 0.740 277 E HN 0.392 nan 8.360 nan 0.000 0.454 278 F N 1.259 121.157 119.950 -0.087 0.000 2.113 278 F HA -0.138 4.389 4.527 0.001 0.000 0.297 278 F C 1.888 177.686 175.800 -0.003 0.000 1.103 278 F CA 1.260 59.241 58.000 -0.032 0.000 1.248 278 F CB -0.162 38.819 39.000 -0.031 0.000 0.999 278 F HN -0.097 nan 8.300 nan 0.000 0.475 279 L N -0.894 120.252 121.223 -0.128 0.000 2.083 279 L HA -0.257 4.084 4.340 0.002 0.000 0.209 279 L C 2.447 179.317 176.870 0.001 0.000 1.083 279 L CA 1.394 56.151 54.840 -0.139 0.000 0.752 279 L CB -0.929 41.155 42.059 0.042 0.000 0.899 279 L HN 0.258 nan 8.230 nan 0.000 0.433 280 Y N 0.016 120.246 120.300 -0.117 0.000 2.293 280 Y HA -0.134 4.416 4.550 0.001 0.000 0.291 280 Y C 2.266 178.094 175.900 -0.121 0.000 1.137 280 Y CA -0.022 58.023 58.100 -0.091 0.000 1.202 280 Y CB -0.119 38.313 38.460 -0.046 0.000 0.990 280 Y HN 0.290 nan 8.280 nan 0.000 0.537 281 S N 0.000 115.699 115.700 -0.002 0.000 2.498 281 S HA 0.000 4.471 4.470 0.002 0.000 0.327 281 S CA 0.000 58.162 58.200 -0.064 0.000 1.107 281 S CB 0.000 63.153 63.200 -0.079 0.000 0.593 281 S HN 0.000 nan 8.310 nan 0.000 0.517