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 2nxi_1_B DATA FIRST_RESID 3 DATA SEQUENCE KFLVIAGMNA IESEELLLKV GEEIKRLSEK FKEVEFVFKS SFDKANRSSI DATA SEQUENCE HSFRGHGLEY GVKALRKVKE EFGLKITTDI HESWQAEPVA EVADIIQIPA DATA SEQUENCE FLCRQTDLLL AAAKTGRAVN VKKGQFLAPW DTKNVVEKLK FGGAKEIYLT DATA SEQUENCE ERGTTFGYNN LVVDFRSLPI MKQWAKVIYD ATHSVQLPGG LGXXXXGMRE DATA SEQUENCE FIFPLIRAAV AVGCDGVFME THPEPEKALS DASTQLPLSQ LEGIIEAILE DATA SEQUENCE IREVASKYYE TI 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.689 176.600 0.148 0.000 0.988 3 K CA 0.000 56.365 56.287 0.130 0.000 0.838 3 K CB 0.000 32.565 32.500 0.108 0.000 1.064 4 F N 2.154 122.107 119.950 0.005 0.000 2.563 4 F HA 0.194 4.721 4.527 0.001 0.000 0.363 4 F C 0.034 175.780 175.800 -0.090 0.000 1.123 4 F CA -0.178 57.804 58.000 -0.031 0.000 1.307 4 F CB 0.640 39.608 39.000 -0.053 0.000 1.115 4 F HN 0.516 nan 8.300 nan 0.000 0.592 5 L N 6.393 127.292 121.223 -0.540 0.000 2.282 5 L HA 0.547 4.887 4.340 0.001 0.000 0.288 5 L C -1.263 175.351 176.870 -0.427 0.000 1.033 5 L CA -0.405 54.188 54.840 -0.412 0.000 0.807 5 L CB 1.160 42.993 42.059 -0.376 0.000 1.209 5 L HN 0.311 nan 8.230 nan 0.000 0.423 6 V N 7.158 126.840 119.914 -0.386 0.000 2.378 6 V HA 0.428 4.548 4.120 0.001 0.000 0.288 6 V C 0.034 175.970 176.094 -0.263 0.000 1.016 6 V CA -0.416 61.669 62.300 -0.358 0.000 0.840 6 V CB 1.493 32.942 31.823 -0.623 0.000 0.994 6 V HN 0.587 nan 8.190 nan 0.000 0.431 7 I N 4.915 125.363 120.570 -0.203 0.000 2.307 7 I HA 0.725 4.895 4.170 0.001 0.000 0.289 7 I C 0.340 176.240 176.117 -0.362 0.000 1.021 7 I CA -0.093 61.075 61.300 -0.221 0.000 1.224 7 I CB 1.294 39.208 38.000 -0.144 0.000 1.376 7 I HN 0.683 nan 8.210 nan 0.000 0.470 8 A N 4.772 127.420 122.820 -0.286 0.000 2.475 8 A HA 1.010 5.331 4.320 0.001 0.000 0.301 8 A C -0.275 177.006 177.584 -0.506 0.000 1.059 8 A CA -0.381 51.453 52.037 -0.338 0.000 0.710 8 A CB 2.029 20.962 19.000 -0.113 0.000 1.288 8 A HN 0.838 nan 8.150 nan 0.000 0.408 9 G N -0.114 108.361 108.800 -0.541 0.000 2.315 9 G HA2 0.483 4.443 3.960 0.001 0.000 0.294 9 G HA3 0.483 4.443 3.960 0.001 0.000 0.294 9 G C -1.056 173.616 174.900 -0.380 0.000 1.300 9 G CA -0.871 43.774 45.100 -0.759 0.000 0.843 9 G HN 0.729 nan 8.290 nan 0.000 0.527 10 M N 0.742 120.193 119.600 -0.249 0.000 2.250 10 M HA 0.198 4.678 4.480 0.001 0.000 0.344 10 M C 1.591 177.882 176.300 -0.016 0.000 1.150 10 M CA -0.367 54.906 55.300 -0.045 0.000 1.147 10 M CB 1.354 33.987 32.600 0.056 0.000 1.498 10 M HN 0.756 nan 8.290 nan 0.000 0.461 11 N N 1.344 120.071 118.700 0.045 0.000 2.104 11 N HA -0.071 4.670 4.740 0.001 0.000 0.190 11 N C -0.241 175.341 175.510 0.121 0.000 1.024 11 N CA 1.448 54.551 53.050 0.088 0.000 0.853 11 N CB 0.339 38.881 38.487 0.091 0.000 1.008 11 N HN 0.709 nan 8.380 nan 0.000 0.424 12 A N -0.705 122.211 122.820 0.160 0.000 2.498 12 A HA 0.530 4.851 4.320 0.001 0.000 0.298 12 A C -0.833 176.911 177.584 0.266 0.000 1.075 12 A CA -0.705 51.465 52.037 0.221 0.000 0.714 12 A CB 1.032 20.218 19.000 0.310 0.000 1.299 12 A HN 0.195 nan 8.150 nan 0.000 0.407 13 I N 2.457 123.218 120.570 0.318 0.000 2.349 13 I HA 0.034 4.205 4.170 0.001 0.000 0.302 13 I C 0.995 177.370 176.117 0.429 0.000 1.180 13 I CA 0.247 61.770 61.300 0.373 0.000 1.405 13 I CB -0.019 38.245 38.000 0.439 0.000 1.474 13 I HN 0.840 nan 8.210 nan 0.000 0.632 14 E N 3.135 123.509 120.200 0.290 0.000 2.152 14 E HA -0.063 4.287 4.350 0.001 0.000 0.192 14 E C 0.467 177.243 176.600 0.295 0.000 0.983 14 E CA 0.631 57.098 56.400 0.112 0.000 0.818 14 E CB 0.167 29.843 29.700 -0.040 0.000 0.758 14 E HN 0.697 nan 8.360 nan 0.000 0.467 15 S N -1.101 114.791 115.700 0.320 0.000 2.586 15 S HA 0.103 4.573 4.470 0.001 0.000 0.277 15 S C 0.093 174.861 174.600 0.280 0.000 1.131 15 S CA -0.834 57.558 58.200 0.320 0.000 0.848 15 S CB 1.637 64.943 63.200 0.177 0.000 1.091 15 S HN 0.074 nan 8.310 nan 0.000 0.453 16 E N 0.884 121.255 120.200 0.284 0.000 2.153 16 E HA -0.145 4.206 4.350 0.001 0.000 0.194 16 E C 1.399 178.060 176.600 0.103 0.000 0.988 16 E CA 1.716 58.210 56.400 0.156 0.000 0.811 16 E CB -0.069 29.676 29.700 0.075 0.000 0.746 16 E HN 0.738 nan 8.360 nan 0.000 0.466 17 E N 0.341 120.599 120.200 0.096 0.000 2.028 17 E HA -0.184 4.166 4.350 0.001 0.000 0.191 17 E C 2.287 178.921 176.600 0.057 0.000 0.988 17 E CA 0.998 57.435 56.400 0.063 0.000 0.799 17 E CB -0.118 29.612 29.700 0.050 0.000 0.755 17 E HN 0.325 nan 8.360 nan 0.000 0.447 18 L N 0.631 121.887 121.223 0.055 0.000 2.042 18 L HA -0.213 4.127 4.340 0.001 0.000 0.210 18 L C 2.588 179.483 176.870 0.042 0.000 1.076 18 L CA 0.523 55.368 54.840 0.010 0.000 0.749 18 L CB -0.249 41.795 42.059 -0.025 0.000 0.893 18 L HN 0.175 nan 8.230 nan 0.000 0.432 19 L N -0.331 120.961 121.223 0.114 0.000 2.017 19 L HA -0.229 4.111 4.340 0.001 0.000 0.208 19 L C 2.327 179.279 176.870 0.136 0.000 1.073 19 L CA 1.725 56.679 54.840 0.190 0.000 0.745 19 L CB -0.397 41.795 42.059 0.221 0.000 0.894 19 L HN 0.115 nan 8.230 nan 0.000 0.432 20 L N -0.703 120.580 121.223 0.100 0.000 2.083 20 L HA -0.254 4.086 4.340 0.001 0.000 0.209 20 L C 2.575 179.525 176.870 0.132 0.000 1.083 20 L CA 1.683 56.613 54.840 0.149 0.000 0.752 20 L CB -0.596 41.536 42.059 0.122 0.000 0.899 20 L HN 0.311 nan 8.230 nan 0.000 0.433 21 K N 0.287 120.727 120.400 0.067 0.000 2.026 21 K HA -0.144 4.177 4.320 0.001 0.000 0.208 21 K C 1.853 178.438 176.600 -0.025 0.000 1.048 21 K CA 1.460 57.759 56.287 0.019 0.000 0.929 21 K CB -0.207 32.293 32.500 -0.000 0.000 0.713 21 K HN 0.024 nan 8.250 nan 0.000 0.439 22 V N 0.790 120.714 119.914 0.018 0.000 2.515 22 V HA -0.115 4.005 4.120 0.001 0.000 0.250 22 V C 2.328 178.467 176.094 0.074 0.000 1.058 22 V CA 1.967 64.301 62.300 0.057 0.000 1.064 22 V CB -0.734 31.168 31.823 0.131 0.000 0.675 22 V HN 0.657 nan 8.190 nan 0.000 0.461 23 G N -0.709 108.068 108.800 -0.039 0.000 2.471 23 G HA2 -0.246 3.715 3.960 0.001 0.000 0.219 23 G HA3 -0.246 3.715 3.960 0.001 0.000 0.219 23 G C 1.490 175.781 174.900 -1.015 0.000 1.125 23 G CA 0.801 45.639 45.100 -0.436 0.000 0.775 23 G HN 0.594 nan 8.290 nan 0.000 0.548 24 E N 0.185 119.907 120.200 -0.796 0.000 2.107 24 E HA -0.116 4.234 4.350 0.001 0.000 0.191 24 E C 2.227 178.577 176.600 -0.416 0.000 0.982 24 E CA 1.086 57.039 56.400 -0.745 0.000 0.809 24 E CB -0.060 29.490 29.700 -0.251 0.000 0.756 24 E HN 0.357 nan 8.360 nan 0.000 0.459 25 E N 0.811 120.860 120.200 -0.252 0.000 2.106 25 E HA -0.125 4.226 4.350 0.001 0.000 0.192 25 E C 1.836 178.324 176.600 -0.186 0.000 0.984 25 E CA 1.128 57.432 56.400 -0.160 0.000 0.806 25 E CB -0.177 29.473 29.700 -0.084 0.000 0.750 25 E HN 0.412 nan 8.360 nan 0.000 0.458 26 I N 0.069 120.520 120.570 -0.198 0.000 2.439 26 I HA -0.171 3.999 4.170 0.001 0.000 0.251 26 I C 2.175 178.070 176.117 -0.369 0.000 1.139 26 I CA 0.855 62.027 61.300 -0.214 0.000 1.438 26 I CB -0.232 37.775 38.000 0.011 0.000 1.085 26 I HN 0.070 nan 8.210 nan 0.000 0.427 27 K N 1.739 121.914 120.400 -0.376 0.000 2.025 27 K HA -0.181 4.139 4.320 0.001 0.000 0.207 27 K C 2.231 178.677 176.600 -0.258 0.000 1.049 27 K CA 1.526 57.630 56.287 -0.305 0.000 0.933 27 K CB -0.360 31.943 32.500 -0.328 0.000 0.714 27 K HN 0.037 nan 8.250 nan 0.000 0.438 28 R N 0.138 120.494 120.500 -0.240 0.000 2.091 28 R HA -0.095 4.246 4.340 0.001 0.000 0.238 28 R C 2.236 178.408 176.300 -0.213 0.000 1.136 28 R CA 1.729 57.721 56.100 -0.181 0.000 0.959 28 R CB -0.353 29.860 30.300 -0.144 0.000 0.856 28 R HN 0.260 nan 8.270 nan 0.000 0.437 29 L N 0.519 121.582 121.223 -0.267 0.000 2.093 29 L HA -0.136 4.204 4.340 0.001 0.000 0.208 29 L C 2.574 179.185 176.870 -0.431 0.000 1.085 29 L CA 1.503 56.190 54.840 -0.255 0.000 0.755 29 L CB -0.358 41.575 42.059 -0.210 0.000 0.904 29 L HN 0.340 nan 8.230 nan 0.000 0.435 30 S N -1.091 114.179 115.700 -0.716 0.000 2.423 30 S HA -0.115 4.355 4.470 0.001 0.000 0.231 30 S C 1.699 176.229 174.600 -0.116 0.000 1.014 30 S CA 0.628 58.532 58.200 -0.493 0.000 0.965 30 S CB -0.228 62.755 63.200 -0.361 0.000 0.785 30 S HN 0.394 nan 8.310 nan 0.000 0.495 31 E N 1.733 121.843 120.200 -0.150 0.000 2.152 31 E HA -0.035 4.315 4.350 0.001 0.000 0.192 31 E C 1.905 178.435 176.600 -0.118 0.000 0.983 31 E CA 0.873 57.217 56.400 -0.094 0.000 0.818 31 E CB -0.194 29.446 29.700 -0.099 0.000 0.758 31 E HN 0.719 nan 8.360 nan 0.000 0.467 32 K N -0.264 120.009 120.400 -0.212 0.000 2.314 32 K HA 0.011 4.331 4.320 0.001 0.000 0.198 32 K C -0.057 176.252 176.600 -0.486 0.000 1.045 32 K CA 0.293 56.338 56.287 -0.404 0.000 0.988 32 K CB 0.294 32.417 32.500 -0.628 0.000 0.783 32 K HN -0.096 nan 8.250 nan 0.000 0.484 33 F N 1.780 121.786 119.950 0.092 0.000 2.471 33 F HA 0.318 4.846 4.527 0.001 0.000 0.318 33 F C 0.461 176.383 175.800 0.203 0.000 1.308 33 F CA -0.908 57.200 58.000 0.180 0.000 1.162 33 F CB 1.245 40.436 39.000 0.318 0.000 1.383 33 F HN -0.225 nan 8.300 nan 0.000 0.552 34 K N -0.016 120.523 120.400 0.232 0.000 2.218 34 K HA -0.160 4.161 4.320 0.001 0.000 0.205 34 K C 1.190 177.911 176.600 0.202 0.000 1.046 34 K CA 1.100 57.495 56.287 0.180 0.000 0.933 34 K CB 0.162 32.724 32.500 0.105 0.000 0.728 34 K HN 0.408 nan 8.250 nan 0.000 0.454 35 E N 0.667 120.999 120.200 0.220 0.000 2.481 35 E HA 0.025 4.376 4.350 0.001 0.000 0.195 35 E C 0.211 176.920 176.600 0.182 0.000 1.047 35 E CA 0.085 56.592 56.400 0.177 0.000 0.867 35 E CB 0.208 29.998 29.700 0.150 0.000 0.858 35 E HN -0.033 nan 8.360 nan 0.000 0.513 36 V N 1.773 121.832 119.914 0.241 0.000 2.532 36 V HA 0.158 4.278 4.120 0.001 0.000 0.295 36 V C 0.394 176.570 176.094 0.136 0.000 1.041 36 V CA -0.691 61.683 62.300 0.123 0.000 0.926 36 V CB 2.171 33.967 31.823 -0.046 0.000 0.992 36 V HN -0.100 nan 8.190 nan 0.000 0.457 37 E N 3.207 123.410 120.200 0.005 0.000 2.044 37 E HA 0.355 4.705 4.350 0.001 0.000 0.282 37 E C -1.059 175.510 176.600 -0.050 0.000 1.031 37 E CA -0.118 56.311 56.400 0.049 0.000 0.824 37 E CB 0.728 30.440 29.700 0.020 0.000 1.076 37 E HN 0.432 nan 8.360 nan 0.000 0.395 38 F N 1.759 121.743 119.950 0.056 0.000 2.379 38 F HA 0.340 4.868 4.527 0.001 0.000 0.332 38 F C 0.434 176.257 175.800 0.039 0.000 1.096 38 F CA -0.612 57.413 58.000 0.043 0.000 1.105 38 F CB 1.263 40.303 39.000 0.066 0.000 1.189 38 F HN 0.014 nan 8.300 nan 0.000 0.515 39 V N 3.847 123.872 119.914 0.186 0.000 2.612 39 V HA 0.185 4.305 4.120 0.001 0.000 0.301 39 V C -0.915 175.257 176.094 0.131 0.000 1.059 39 V CA -0.997 61.382 62.300 0.133 0.000 0.886 39 V CB 1.655 33.492 31.823 0.024 0.000 1.007 39 V HN 0.535 nan 8.190 nan 0.000 0.426 40 F N 5.690 125.672 119.950 0.052 0.000 2.467 40 F HA 0.502 5.029 4.527 0.001 0.000 0.362 40 F C 0.352 176.161 175.800 0.015 0.000 1.090 40 F CA 0.329 58.346 58.000 0.029 0.000 1.202 40 F CB 0.499 39.526 39.000 0.045 0.000 1.113 40 F HN 0.398 nan 8.300 nan 0.000 0.541 41 K N 4.602 124.672 120.400 -0.549 0.000 2.259 41 K HA 0.604 4.924 4.320 0.001 0.000 0.252 41 K C -1.594 174.797 176.600 -0.348 0.000 0.936 41 K CA -0.451 55.652 56.287 -0.306 0.000 0.810 41 K CB 1.839 34.169 32.500 -0.284 0.000 1.143 41 K HN 0.663 nan 8.250 nan 0.000 0.427 42 S N 1.147 116.824 115.700 -0.038 0.000 2.583 42 S HA 0.269 4.739 4.470 0.001 0.000 0.294 42 S C -1.694 172.990 174.600 0.139 0.000 1.121 42 S CA -0.553 57.683 58.200 0.059 0.000 0.910 42 S CB 0.971 64.279 63.200 0.181 0.000 1.102 42 S HN 0.538 nan 8.310 nan 0.000 0.451 43 S N 3.432 119.199 115.700 0.112 0.000 2.513 43 S HA 0.351 4.822 4.470 0.001 0.000 0.276 43 S C 0.792 175.464 174.600 0.119 0.000 1.254 43 S CA -0.570 57.658 58.200 0.048 0.000 1.053 43 S CB 0.225 63.422 63.200 -0.006 0.000 0.958 43 S HN 0.696 nan 8.310 nan 0.000 0.491 44 F N 0.111 120.153 119.950 0.154 0.000 2.789 44 F HA 0.487 5.015 4.527 0.001 0.000 0.300 44 F C 0.316 176.163 175.800 0.079 0.000 1.132 44 F CA -0.472 57.620 58.000 0.153 0.000 1.404 44 F CB 0.016 39.112 39.000 0.159 0.000 1.114 44 F HN 0.443 nan 8.300 nan 0.000 0.584 45 D N 0.267 120.502 120.400 -0.276 0.000 2.878 45 D HA 0.215 4.855 4.640 0.001 0.000 0.211 45 D C -1.508 174.568 176.300 -0.373 0.000 1.271 45 D CA -0.587 53.239 54.000 -0.289 0.000 0.845 45 D CB 1.279 41.934 40.800 -0.240 0.000 1.679 45 D HN -0.176 nan 8.370 nan 0.000 0.536 46 K N 2.854 123.076 120.400 -0.297 0.000 2.231 46 K HA 0.526 4.847 4.320 0.001 0.000 0.255 46 K C 0.435 176.862 176.600 -0.288 0.000 1.108 46 K CA -0.337 55.811 56.287 -0.232 0.000 0.997 46 K CB 0.882 33.313 32.500 -0.116 0.000 1.549 46 K HN 0.451 nan 8.250 nan 0.000 0.419 47 A N 2.527 125.058 122.820 -0.481 0.000 2.235 47 A HA -0.109 4.212 4.320 0.001 0.000 0.208 47 A C 1.052 178.543 177.584 -0.155 0.000 1.172 47 A CA 0.740 52.540 52.037 -0.396 0.000 0.786 47 A CB -0.291 18.292 19.000 -0.695 0.000 0.804 47 A HN 0.647 nan 8.150 nan 0.000 0.479 48 N N -0.947 117.709 118.700 -0.074 0.000 2.238 48 N HA 0.043 4.783 4.740 0.001 0.000 0.235 48 N C -0.300 175.257 175.510 0.078 0.000 1.209 48 N CA -0.443 52.646 53.050 0.065 0.000 0.879 48 N CB -0.013 38.609 38.487 0.225 0.000 1.136 48 N HN 0.009 nan 8.380 nan 0.000 0.517 49 R N 0.818 121.328 120.500 0.017 0.000 2.697 49 R HA 0.057 4.398 4.340 0.001 0.000 0.265 49 R C 0.964 177.289 176.300 0.040 0.000 1.009 49 R CA 0.176 56.297 56.100 0.034 0.000 1.099 49 R CB 0.234 30.539 30.300 0.007 0.000 0.965 49 R HN 0.176 nan 8.270 nan 0.000 0.428 50 S N 0.736 116.469 115.700 0.056 0.000 2.355 50 S HA -0.101 4.369 4.470 0.001 0.000 0.222 50 S C 1.067 175.679 174.600 0.019 0.000 1.031 50 S CA 1.063 59.288 58.200 0.042 0.000 0.993 50 S CB 0.019 63.251 63.200 0.053 0.000 0.859 50 S HN 0.648 nan 8.310 nan 0.000 0.453 51 S N 0.395 116.113 115.700 0.030 0.000 2.578 51 S HA 0.376 4.847 4.470 0.001 0.000 0.283 51 S C 0.828 175.410 174.600 -0.029 0.000 1.195 51 S CA -0.692 57.522 58.200 0.023 0.000 1.050 51 S CB 0.552 63.811 63.200 0.098 0.000 1.012 51 S HN 0.178 nan 8.310 nan 0.000 0.511 52 I N 3.799 124.290 120.570 -0.132 0.000 3.001 52 I HA -0.021 4.149 4.170 0.001 0.000 0.268 52 I C 1.250 177.237 176.117 -0.218 0.000 1.267 52 I CA 1.171 62.352 61.300 -0.197 0.000 1.472 52 I CB -0.935 36.905 38.000 -0.267 0.000 1.089 52 I HN 0.738 nan 8.210 nan 0.000 0.468 53 H N -0.611 118.466 119.070 0.013 0.000 2.544 53 H HA 0.224 4.781 4.556 0.001 0.000 0.269 53 H C 1.125 176.478 175.328 0.040 0.000 0.970 53 H CA 0.012 56.074 56.048 0.024 0.000 1.219 53 H CB 0.247 30.023 29.762 0.024 0.000 1.421 53 H HN 0.151 nan 8.280 nan 0.000 0.555 54 S N 0.974 116.754 115.700 0.133 0.000 2.593 54 S HA 0.032 4.503 4.470 0.001 0.000 0.269 54 S C -0.012 174.663 174.600 0.125 0.000 1.334 54 S CA -0.602 57.673 58.200 0.126 0.000 1.015 54 S CB 0.611 63.867 63.200 0.093 0.000 0.912 54 S HN 0.164 nan 8.310 nan 0.000 0.541 55 F N 1.813 121.768 119.950 0.009 0.000 2.529 55 F HA 0.178 4.706 4.527 0.001 0.000 0.365 55 F C 1.330 177.108 175.800 -0.035 0.000 1.102 55 F CA 0.220 58.210 58.000 -0.017 0.000 1.271 55 F CB 0.399 39.388 39.000 -0.019 0.000 1.120 55 F HN 0.553 nan 8.300 nan 0.000 0.579 56 R N 2.823 122.818 120.500 -0.841 0.000 2.144 56 R HA 0.479 4.820 4.340 0.001 0.000 0.195 56 R C 0.459 176.209 176.300 -0.917 0.000 1.077 56 R CA 0.193 55.906 56.100 -0.646 0.000 1.120 56 R CB 0.251 30.329 30.300 -0.370 0.000 1.060 56 R HN 0.873 nan 8.270 nan 0.000 0.520 57 G N -0.701 107.327 108.800 -1.286 0.000 2.359 57 G HA2 -0.015 3.945 3.960 0.001 0.000 0.293 57 G HA3 -0.015 3.945 3.960 0.001 0.000 0.293 57 G C -0.952 173.613 174.900 -0.559 0.000 1.300 57 G CA -0.833 43.731 45.100 -0.893 0.000 0.888 57 G HN 0.216 nan 8.290 nan 0.000 0.541 58 H N 0.292 119.345 119.070 -0.029 0.000 2.549 58 H HA 0.450 5.007 4.556 0.001 0.000 0.279 58 H C 1.355 176.707 175.328 0.040 0.000 1.018 58 H CA 0.854 56.847 56.048 -0.091 0.000 1.175 58 H CB 0.558 30.031 29.762 -0.481 0.000 1.485 58 H HN 1.879 nan 8.280 nan 0.000 0.543 59 G N 0.498 109.426 108.800 0.215 0.000 2.629 59 G HA2 -0.200 3.760 3.960 0.001 0.000 0.686 59 G HA3 -0.200 3.760 3.960 0.001 0.000 0.686 59 G C 0.469 175.522 174.900 0.256 0.000 1.232 59 G CA -0.174 45.071 45.100 0.242 0.000 0.803 59 G HN 0.285 nan 8.290 nan 0.000 0.638 60 L N 0.371 121.668 121.223 0.122 0.000 1.989 60 L HA -0.059 4.281 4.340 0.001 0.000 0.211 60 L C 2.934 179.716 176.870 -0.146 0.000 1.071 60 L CA 2.561 57.213 54.840 -0.313 0.000 0.749 60 L CB -0.261 41.608 42.059 -0.317 0.000 0.890 60 L HN 0.784 nan 8.230 nan 0.000 0.431 61 E N -0.556 119.655 120.200 0.019 0.000 2.033 61 E HA -0.337 4.013 4.350 0.001 0.000 0.199 61 E C 1.999 178.651 176.600 0.086 0.000 1.011 61 E CA 2.177 58.605 56.400 0.046 0.000 0.815 61 E CB -0.929 28.822 29.700 0.084 0.000 0.755 61 E HN 0.621 nan 8.360 nan 0.000 0.451 62 Y N 1.402 121.733 120.300 0.052 0.000 2.128 62 Y HA -0.216 4.335 4.550 0.001 0.000 0.284 62 Y C 2.436 178.399 175.900 0.105 0.000 1.154 62 Y CA 2.228 60.379 58.100 0.086 0.000 1.149 62 Y CB -0.684 37.863 38.460 0.145 0.000 0.976 62 Y HN 0.077 nan 8.280 nan 0.000 0.505 63 G N -0.646 108.341 108.800 0.312 0.000 2.421 63 G HA2 -0.256 3.705 3.960 0.001 0.000 0.216 63 G HA3 -0.256 3.705 3.960 0.001 0.000 0.216 63 G C 1.699 176.648 174.900 0.082 0.000 1.171 63 G CA 1.396 46.653 45.100 0.263 0.000 0.775 63 G HN 0.367 nan 8.290 nan 0.000 0.543 64 V N 0.604 120.506 119.914 -0.020 0.000 2.490 64 V HA -0.135 3.986 4.120 0.001 0.000 0.250 64 V C 2.713 178.782 176.094 -0.041 0.000 1.061 64 V CA 2.220 64.496 62.300 -0.040 0.000 1.064 64 V CB -0.292 31.478 31.823 -0.088 0.000 0.670 64 V HN 0.303 nan 8.190 nan 0.000 0.461 65 K N 0.513 120.865 120.400 -0.080 0.000 2.062 65 K HA 0.013 4.334 4.320 0.001 0.000 0.205 65 K C 2.121 178.631 176.600 -0.150 0.000 1.051 65 K CA 1.421 57.637 56.287 -0.118 0.000 0.941 65 K CB -0.549 31.858 32.500 -0.155 0.000 0.719 65 K HN 0.402 nan 8.250 nan 0.000 0.440 66 A N 0.430 123.129 122.820 -0.203 0.000 1.898 66 A HA -0.064 4.256 4.320 0.001 0.000 0.216 66 A C 2.092 179.648 177.584 -0.047 0.000 1.181 66 A CA 1.240 53.180 52.037 -0.162 0.000 0.620 66 A CB -0.638 18.262 19.000 -0.165 0.000 0.819 66 A HN 0.274 nan 8.150 nan 0.000 0.442 67 L N -1.127 120.108 121.223 0.020 0.000 2.131 67 L HA -0.160 4.181 4.340 0.001 0.000 0.210 67 L C 2.743 179.613 176.870 -0.000 0.000 1.092 67 L CA 1.584 56.460 54.840 0.061 0.000 0.759 67 L CB -0.424 41.715 42.059 0.133 0.000 0.903 67 L HN 0.459 nan 8.230 nan 0.000 0.435 68 R N 0.245 120.731 120.500 -0.024 0.000 2.073 68 R HA -0.151 4.189 4.340 0.001 0.000 0.234 68 R C 2.431 178.689 176.300 -0.071 0.000 1.134 68 R CA 1.143 57.220 56.100 -0.039 0.000 0.952 68 R CB 0.040 30.313 30.300 -0.045 0.000 0.850 68 R HN 0.069 nan 8.270 nan 0.000 0.433 69 K N 0.176 120.520 120.400 -0.094 0.000 2.020 69 K HA -0.141 4.179 4.320 0.001 0.000 0.212 69 K C 2.048 178.553 176.600 -0.159 0.000 1.050 69 K CA 1.650 57.860 56.287 -0.129 0.000 0.929 69 K CB -0.557 31.866 32.500 -0.127 0.000 0.714 69 K HN 0.120 nan 8.250 nan 0.000 0.443 70 V N 1.780 121.612 119.914 -0.137 0.000 2.287 70 V HA -0.279 3.842 4.120 0.001 0.000 0.248 70 V C 2.609 178.656 176.094 -0.078 0.000 1.053 70 V CA 2.150 64.369 62.300 -0.136 0.000 1.027 70 V CB -0.492 31.094 31.823 -0.395 0.000 0.646 70 V HN 0.418 nan 8.190 nan 0.000 0.447 71 K N 0.143 120.502 120.400 -0.067 0.000 2.026 71 K HA -0.234 4.086 4.320 0.001 0.000 0.208 71 K C 2.107 178.681 176.600 -0.043 0.000 1.048 71 K CA 2.051 58.327 56.287 -0.019 0.000 0.929 71 K CB -0.175 32.327 32.500 0.003 0.000 0.713 71 K HN 0.591 nan 8.250 nan 0.000 0.439 72 E N 0.076 120.226 120.200 -0.084 0.000 2.150 72 E HA -0.183 4.167 4.350 0.001 0.000 0.193 72 E C 1.817 178.313 176.600 -0.173 0.000 0.985 72 E CA 1.045 57.382 56.400 -0.104 0.000 0.814 72 E CB 0.107 29.745 29.700 -0.103 0.000 0.752 72 E HN 0.428 nan 8.360 nan 0.000 0.466 73 E N -0.739 119.280 120.200 -0.301 0.000 2.385 73 E HA -0.049 4.301 4.350 0.001 0.000 0.194 73 E C 0.436 176.616 176.600 -0.699 0.000 1.013 73 E CA 0.414 56.476 56.400 -0.563 0.000 0.866 73 E CB 0.354 29.555 29.700 -0.832 0.000 0.832 73 E HN 0.151 nan 8.360 nan 0.000 0.500 74 F N -1.189 118.705 119.950 -0.094 0.000 2.798 74 F HA 0.347 4.875 4.527 0.001 0.000 0.328 74 F C 1.074 176.839 175.800 -0.059 0.000 1.098 74 F CA 0.219 58.167 58.000 -0.087 0.000 1.172 74 F CB 1.231 40.157 39.000 -0.124 0.000 1.072 74 F HN 0.025 nan 8.300 nan 0.000 0.555 75 G N 1.977 110.828 108.800 0.085 0.000 2.305 75 G HA2 -0.301 3.659 3.960 0.001 0.000 0.287 75 G HA3 -0.301 3.659 3.960 0.001 0.000 0.287 75 G C -0.097 174.855 174.900 0.086 0.000 1.036 75 G CA 0.097 45.235 45.100 0.064 0.000 0.887 75 G HN 0.312 nan 8.290 nan 0.000 0.505 76 L N -0.495 120.788 121.223 0.100 0.000 2.309 76 L HA 0.445 4.785 4.340 0.001 0.000 0.282 76 L C 1.028 177.970 176.870 0.119 0.000 1.036 76 L CA -0.952 53.958 54.840 0.118 0.000 0.806 76 L CB 1.348 43.482 42.059 0.124 0.000 1.220 76 L HN 0.059 nan 8.230 nan 0.000 0.429 77 K N 2.555 123.035 120.400 0.134 0.000 2.276 77 K HA 0.401 4.721 4.320 0.001 0.000 0.259 77 K C -0.654 176.040 176.600 0.157 0.000 1.001 77 K CA -0.326 56.034 56.287 0.122 0.000 0.927 77 K CB 0.853 33.419 32.500 0.110 0.000 0.969 77 K HN 0.302 nan 8.250 nan 0.000 0.490 78 I N 0.847 121.499 120.570 0.138 0.000 2.689 78 I HA 0.236 4.406 4.170 0.001 0.000 0.299 78 I C -0.060 176.134 176.117 0.128 0.000 1.059 78 I CA -0.382 61.020 61.300 0.169 0.000 1.055 78 I CB 1.860 39.956 38.000 0.160 0.000 1.243 78 I HN 0.559 nan 8.210 nan 0.000 0.425 79 T N 3.410 118.042 114.554 0.129 0.000 2.921 79 T HA 0.624 4.974 4.350 0.001 0.000 0.297 79 T C -0.903 173.861 174.700 0.108 0.000 1.013 79 T CA -0.203 61.952 62.100 0.091 0.000 0.990 79 T CB 1.445 70.343 68.868 0.050 0.000 1.023 79 T HN 0.810 nan 8.240 nan 0.000 0.447 80 T N 2.622 117.240 114.554 0.108 0.000 2.864 80 T HA 0.588 4.938 4.350 0.001 0.000 0.299 80 T C -1.871 172.858 174.700 0.049 0.000 1.166 80 T CA -0.723 61.452 62.100 0.124 0.000 1.007 80 T CB 1.484 70.507 68.868 0.258 0.000 1.219 80 T HN 0.803 nan 8.240 nan 0.000 0.506 81 D N 2.443 122.813 120.400 -0.050 0.000 2.181 81 D HA 0.515 5.156 4.640 0.001 0.000 0.248 81 D C 0.241 176.279 176.300 -0.438 0.000 1.020 81 D CA -0.666 53.208 54.000 -0.209 0.000 0.891 81 D CB 0.990 41.660 40.800 -0.217 0.000 1.187 81 D HN 0.755 nan 8.370 nan 0.000 0.443 82 I N -2.399 117.870 120.570 -0.501 0.000 2.750 82 I HA 0.434 4.605 4.170 0.001 0.000 0.308 82 I C -0.063 175.486 176.117 -0.946 0.000 1.016 82 I CA -0.868 60.091 61.300 -0.568 0.000 1.098 82 I CB 2.218 40.085 38.000 -0.221 0.000 1.279 82 I HN 0.342 nan 8.210 nan 0.000 0.454 83 H N 1.148 120.137 119.070 -0.134 0.000 3.400 83 H HA 0.435 4.992 4.556 0.001 0.000 0.251 83 H C -0.336 174.934 175.328 -0.096 0.000 1.040 83 H CA -0.029 55.955 56.048 -0.107 0.000 1.175 83 H CB 1.131 30.833 29.762 -0.100 0.000 1.487 83 H HN 0.644 nan 8.280 nan 0.000 0.505 84 E N 0.175 120.294 120.200 -0.134 0.000 2.393 84 E HA 0.305 4.656 4.350 0.001 0.000 0.273 84 E C 0.167 176.629 176.600 -0.230 0.000 0.918 84 E CA -0.496 55.833 56.400 -0.119 0.000 0.773 84 E CB 2.695 32.378 29.700 -0.027 0.000 1.275 84 E HN -0.154 nan 8.360 nan 0.000 0.451 85 S N 1.167 116.832 115.700 -0.059 0.000 2.365 85 S HA -0.167 4.304 4.470 0.001 0.000 0.225 85 S C 1.587 176.177 174.600 -0.017 0.000 1.039 85 S CA 1.813 60.003 58.200 -0.016 0.000 1.033 85 S CB -0.307 62.938 63.200 0.074 0.000 0.887 85 S HN 0.736 nan 8.310 nan 0.000 0.447 86 W N 1.985 123.314 121.300 0.049 0.000 2.424 86 W HA -0.111 4.550 4.660 0.001 0.000 0.264 86 W C 1.045 177.592 176.519 0.047 0.000 1.229 86 W CA 0.748 58.119 57.345 0.043 0.000 1.208 86 W CB -0.790 28.694 29.460 0.040 0.000 1.127 86 W HN 0.425 nan 8.180 nan 0.000 0.588 87 Q N 0.743 120.128 119.800 -0.691 0.000 2.432 87 Q HA 0.058 4.399 4.340 0.001 0.000 0.205 87 Q C 2.608 178.487 176.000 -0.201 0.000 0.945 87 Q CA 0.932 56.359 55.803 -0.627 0.000 0.924 87 Q CB -0.148 28.138 28.738 -0.754 0.000 1.016 87 Q HN 0.316 nan 8.270 nan 0.000 0.503 88 A N 1.866 124.615 122.820 -0.118 0.000 1.835 88 A HA -0.279 4.042 4.320 0.001 0.000 0.215 88 A C 1.952 179.531 177.584 -0.007 0.000 1.199 88 A CA 1.722 53.731 52.037 -0.046 0.000 0.615 88 A CB -0.568 18.416 19.000 -0.027 0.000 0.838 88 A HN 0.381 nan 8.150 nan 0.000 0.444 89 E N -0.363 119.851 120.200 0.022 0.000 2.049 89 E HA -0.172 4.179 4.350 0.001 0.000 0.198 89 E C -0.467 176.151 176.600 0.031 0.000 1.007 89 E CA 1.774 58.195 56.400 0.035 0.000 0.809 89 E CB -0.595 29.139 29.700 0.057 0.000 0.749 89 E HN 0.518 nan 8.360 nan 0.000 0.450 90 P HA -0.142 nan 4.420 nan 0.000 0.215 90 P C 1.546 178.834 177.300 -0.019 0.000 1.153 90 P CA 1.152 64.267 63.100 0.025 0.000 0.853 90 P CB 0.004 31.741 31.700 0.062 0.000 0.788 91 V N 0.977 120.868 119.914 -0.039 0.000 2.427 91 V HA -0.172 3.948 4.120 0.001 0.000 0.248 91 V C 2.843 178.944 176.094 0.011 0.000 1.051 91 V CA 1.986 64.270 62.300 -0.027 0.000 1.048 91 V CB -1.712 30.119 31.823 0.014 0.000 0.666 91 V HN 0.098 nan 8.190 nan 0.000 0.456 92 A N -0.480 122.348 122.820 0.013 0.000 2.131 92 A HA -0.198 4.122 4.320 0.001 0.000 0.220 92 A C 2.100 179.697 177.584 0.022 0.000 1.158 92 A CA 1.393 53.443 52.037 0.021 0.000 0.665 92 A CB -0.359 18.652 19.000 0.018 0.000 0.795 92 A HN 0.546 nan 8.150 nan 0.000 0.460 93 E N -0.879 119.330 120.200 0.015 0.000 2.153 93 E HA -0.101 4.249 4.350 0.001 0.000 0.194 93 E C 1.801 178.411 176.600 0.016 0.000 0.988 93 E CA 1.465 57.872 56.400 0.013 0.000 0.811 93 E CB -0.191 29.513 29.700 0.006 0.000 0.746 93 E HN 0.456 nan 8.360 nan 0.000 0.466 94 V N -0.554 119.373 119.914 0.022 0.000 3.539 94 V HA 0.344 4.464 4.120 0.001 0.000 0.262 94 V C 0.216 176.342 176.094 0.054 0.000 1.381 94 V CA 0.500 62.819 62.300 0.032 0.000 1.060 94 V CB 0.615 32.454 31.823 0.028 0.000 0.842 94 V HN 0.077 nan 8.190 nan 0.000 0.445 95 A N 0.422 123.278 122.820 0.060 0.000 2.362 95 A HA 0.329 4.649 4.320 0.001 0.000 0.276 95 A C 0.757 178.381 177.584 0.066 0.000 1.153 95 A CA 0.097 52.179 52.037 0.075 0.000 0.813 95 A CB 0.062 19.112 19.000 0.083 0.000 1.081 95 A HN 0.504 nan 8.150 nan 0.000 0.507 96 D N 1.590 122.034 120.400 0.073 0.000 2.234 96 D HA 0.058 4.698 4.640 0.001 0.000 0.205 96 D C 0.123 176.469 176.300 0.077 0.000 0.962 96 D CA 1.370 55.413 54.000 0.071 0.000 0.855 96 D CB 0.286 41.132 40.800 0.076 0.000 0.951 96 D HN 0.560 nan 8.370 nan 0.000 0.500 97 I N 1.562 122.176 120.570 0.074 0.000 2.478 97 I HA 0.283 4.453 4.170 0.001 0.000 0.287 97 I C -0.505 175.647 176.117 0.058 0.000 1.042 97 I CA -0.621 60.724 61.300 0.075 0.000 1.067 97 I CB 2.661 40.689 38.000 0.047 0.000 1.233 97 I HN -0.305 nan 8.210 nan 0.000 0.431 98 I N 5.641 126.242 120.570 0.051 0.000 2.315 98 I HA 0.231 4.401 4.170 0.001 0.000 0.291 98 I C 0.149 176.267 176.117 0.002 0.000 1.006 98 I CA -0.248 61.067 61.300 0.025 0.000 1.265 98 I CB 1.375 39.383 38.000 0.014 0.000 1.387 98 I HN 0.595 nan 8.210 nan 0.000 0.475 99 Q N 6.251 126.035 119.800 -0.027 0.000 2.243 99 Q HA 0.441 4.782 4.340 0.001 0.000 0.252 99 Q C -1.112 174.818 176.000 -0.117 0.000 0.909 99 Q CA -0.681 55.082 55.803 -0.067 0.000 0.922 99 Q CB 1.413 30.111 28.738 -0.066 0.000 1.215 99 Q HN 0.472 nan 8.270 nan 0.000 0.427 100 I N 5.996 126.496 120.570 -0.118 0.000 2.362 100 I HA 0.357 4.528 4.170 0.001 0.000 0.289 100 I C -2.220 173.808 176.117 -0.148 0.000 0.994 100 I CA -2.650 58.577 61.300 -0.123 0.000 1.158 100 I CB 0.992 38.946 38.000 -0.077 0.000 1.315 100 I HN 0.514 nan 8.210 nan 0.000 0.451 101 P HA 0.094 nan 4.420 nan 0.000 0.269 101 P C 0.643 177.853 177.300 -0.151 0.000 1.215 101 P CA 0.031 63.036 63.100 -0.159 0.000 0.780 101 P CB 0.919 32.581 31.700 -0.063 0.000 0.898 102 A N 2.040 124.695 122.820 -0.276 0.000 1.883 102 A HA -0.218 4.102 4.320 0.001 0.000 0.217 102 A C 1.663 179.255 177.584 0.013 0.000 1.186 102 A CA 1.783 53.664 52.037 -0.259 0.000 0.624 102 A CB -1.709 17.035 19.000 -0.427 0.000 0.822 102 A HN 0.517 nan 8.150 nan 0.000 0.444 103 F N -0.308 119.701 119.950 0.098 0.000 2.408 103 F HA 0.015 4.542 4.527 0.001 0.000 0.300 103 F C 1.566 177.474 175.800 0.181 0.000 1.090 103 F CA 0.513 58.642 58.000 0.215 0.000 1.427 103 F CB -0.503 38.562 39.000 0.108 0.000 1.070 103 F HN 0.104 nan 8.300 nan 0.000 0.549 104 L N -0.755 120.623 121.223 0.259 0.000 2.728 104 L HA 0.096 4.436 4.340 0.001 0.000 0.238 104 L C 1.974 178.914 176.870 0.118 0.000 1.143 104 L CA -0.040 54.898 54.840 0.163 0.000 0.937 104 L CB -0.656 41.460 42.059 0.095 0.000 1.225 104 L HN 0.235 nan 8.230 nan 0.000 0.507 105 C N -0.920 118.451 119.300 0.119 0.000 2.413 105 C HA -0.049 4.411 4.460 0.001 0.000 0.292 105 C C 2.175 177.214 174.990 0.082 0.000 1.435 105 C CA 0.111 59.159 59.018 0.049 0.000 1.791 105 C CB -0.957 26.761 27.740 -0.037 0.000 1.784 105 C HN 0.458 nan 8.230 nan 0.000 0.548 106 R N -0.272 120.316 120.500 0.148 0.000 2.437 106 R HA 0.158 4.498 4.340 0.001 0.000 0.257 106 R C 0.105 176.447 176.300 0.070 0.000 0.927 106 R CA 0.038 56.206 56.100 0.114 0.000 1.078 106 R CB -0.122 30.275 30.300 0.160 0.000 1.161 106 R HN 0.540 nan 8.270 nan 0.000 0.529 107 Q N 1.474 121.313 119.800 0.066 0.000 2.431 107 Q HA 0.094 4.434 4.340 0.001 0.000 0.234 107 Q C 0.813 176.836 176.000 0.037 0.000 1.203 107 Q CA 0.239 56.069 55.803 0.046 0.000 0.902 107 Q CB 0.649 29.415 28.738 0.046 0.000 1.455 107 Q HN 0.074 nan 8.270 nan 0.000 0.515 108 T N 1.231 115.806 114.554 0.035 0.000 2.620 108 T HA -0.212 4.139 4.350 0.001 0.000 0.267 108 T C 0.936 175.663 174.700 0.044 0.000 1.044 108 T CA 1.889 64.012 62.100 0.038 0.000 1.161 108 T CB 0.059 68.947 68.868 0.034 0.000 0.862 108 T HN 0.491 nan 8.240 nan 0.000 0.438 109 D N 0.598 121.024 120.400 0.043 0.000 2.178 109 D HA -0.028 4.612 4.640 0.001 0.000 0.201 109 D C 2.050 178.370 176.300 0.033 0.000 0.980 109 D CA 0.535 54.563 54.000 0.045 0.000 0.842 109 D CB -0.375 40.454 40.800 0.049 0.000 0.948 109 D HN 0.193 nan 8.370 nan 0.000 0.472 110 L N 0.643 121.879 121.223 0.022 0.000 2.056 110 L HA -0.085 4.256 4.340 0.001 0.000 0.207 110 L C 2.260 179.128 176.870 -0.003 0.000 1.078 110 L CA 1.226 56.065 54.840 -0.001 0.000 0.749 110 L CB -0.483 41.570 42.059 -0.011 0.000 0.901 110 L HN -0.019 nan 8.230 nan 0.000 0.433 111 L N -1.408 119.821 121.223 0.010 0.000 2.017 111 L HA -0.250 4.090 4.340 0.001 0.000 0.208 111 L C 2.483 179.366 176.870 0.022 0.000 1.073 111 L CA 1.331 56.179 54.840 0.013 0.000 0.745 111 L CB -0.637 41.436 42.059 0.023 0.000 0.894 111 L HN 0.268 nan 8.230 nan 0.000 0.432 112 L N -0.415 120.831 121.223 0.037 0.000 2.046 112 L HA -0.205 4.136 4.340 0.001 0.000 0.208 112 L C 2.903 179.783 176.870 0.018 0.000 1.077 112 L CA 1.146 56.010 54.840 0.040 0.000 0.747 112 L CB -0.803 41.296 42.059 0.066 0.000 0.896 112 L HN 0.258 nan 8.230 nan 0.000 0.432 113 A N 0.069 122.900 122.820 0.017 0.000 1.908 113 A HA -0.182 4.138 4.320 0.001 0.000 0.218 113 A C 2.515 180.099 177.584 0.001 0.000 1.181 113 A CA 1.886 53.930 52.037 0.011 0.000 0.627 113 A CB -0.632 18.373 19.000 0.008 0.000 0.818 113 A HN 0.419 nan 8.150 nan 0.000 0.445 114 A N -0.326 122.491 122.820 -0.005 0.000 1.872 114 A HA 0.272 4.592 4.320 0.001 0.000 0.214 114 A C 2.505 180.089 177.584 0.000 0.000 1.187 114 A CA 1.780 53.813 52.037 -0.006 0.000 0.614 114 A CB -1.030 17.963 19.000 -0.012 0.000 0.826 114 A HN 1.055 nan 8.150 nan 0.000 0.442 115 A N -0.405 122.415 122.820 0.001 0.000 1.940 115 A HA -0.168 4.153 4.320 0.001 0.000 0.219 115 A C 2.105 179.681 177.584 -0.014 0.000 1.176 115 A CA 1.796 53.830 52.037 -0.004 0.000 0.631 115 A CB -0.417 18.581 19.000 -0.003 0.000 0.814 115 A HN 0.410 nan 8.150 nan 0.000 0.446 116 K N -0.317 120.074 120.400 -0.015 0.000 2.280 116 K HA -0.117 4.204 4.320 0.001 0.000 0.202 116 K C 2.011 178.605 176.600 -0.010 0.000 1.047 116 K CA 1.634 57.909 56.287 -0.020 0.000 0.942 116 K CB -0.309 32.182 32.500 -0.015 0.000 0.739 116 K HN 0.755 nan 8.250 nan 0.000 0.457 117 T N -3.347 111.207 114.554 -0.001 0.000 3.072 117 T HA 0.015 4.365 4.350 0.001 0.000 0.266 117 T C 1.441 176.145 174.700 0.006 0.000 1.127 117 T CA 1.156 63.259 62.100 0.005 0.000 1.107 117 T CB 0.014 68.888 68.868 0.011 0.000 0.910 117 T HN 0.349 nan 8.240 nan 0.000 0.513 118 G N 1.300 110.100 108.800 0.002 0.000 2.225 118 G HA2 -0.239 3.721 3.960 0.001 0.000 0.254 118 G HA3 -0.239 3.721 3.960 0.001 0.000 0.254 118 G C 0.413 175.321 174.900 0.013 0.000 0.988 118 G CA -0.038 45.064 45.100 0.003 0.000 0.625 118 G HN 0.620 nan 8.290 nan 0.000 0.527 119 R N 0.795 121.307 120.500 0.020 0.000 2.652 119 R HA 0.682 5.023 4.340 0.001 0.000 0.271 119 R C 0.885 177.210 176.300 0.042 0.000 1.129 119 R CA 0.308 56.428 56.100 0.035 0.000 1.200 119 R CB -0.028 30.295 30.300 0.038 0.000 1.146 119 R HN 0.707 nan 8.270 nan 0.000 0.581 120 A N 0.667 123.529 122.820 0.070 0.000 2.351 120 A HA 0.442 4.763 4.320 0.001 0.000 0.257 120 A C -0.358 177.294 177.584 0.113 0.000 1.087 120 A CA -0.444 51.654 52.037 0.102 0.000 0.798 120 A CB 0.669 19.787 19.000 0.195 0.000 1.033 120 A HN 0.324 nan 8.150 nan 0.000 0.488 121 V N 2.441 122.425 119.914 0.117 0.000 2.588 121 V HA 0.382 4.502 4.120 0.001 0.000 0.304 121 V C -0.461 175.738 176.094 0.174 0.000 1.042 121 V CA -0.837 61.524 62.300 0.102 0.000 0.877 121 V CB 1.720 33.569 31.823 0.042 0.000 0.996 121 V HN 0.942 nan 8.190 nan 0.000 0.425 122 N N 3.476 122.254 118.700 0.130 0.000 2.372 122 N HA 0.594 5.334 4.740 0.001 0.000 0.285 122 N C -1.321 174.189 175.510 -0.001 0.000 1.008 122 N CA -0.329 52.788 53.050 0.112 0.000 0.880 122 N CB 2.032 40.524 38.487 0.008 0.000 1.239 122 N HN 0.378 nan 8.380 nan 0.000 0.484 123 V N 4.046 123.950 119.914 -0.016 0.000 2.378 123 V HA 0.361 4.482 4.120 0.001 0.000 0.288 123 V C -0.094 175.920 176.094 -0.134 0.000 1.016 123 V CA -0.986 61.271 62.300 -0.072 0.000 0.840 123 V CB 1.309 33.106 31.823 -0.043 0.000 0.994 123 V HN 0.522 nan 8.190 nan 0.000 0.431 124 K N 3.739 124.017 120.400 -0.202 0.000 2.412 124 K HA 0.141 4.461 4.320 0.001 0.000 0.284 124 K C 0.124 176.574 176.600 -0.250 0.000 1.046 124 K CA -0.057 56.061 56.287 -0.282 0.000 0.999 124 K CB 0.607 32.889 32.500 -0.364 0.000 0.941 124 K HN 0.663 nan 8.250 nan 0.000 0.474 125 K N 1.604 121.853 120.400 -0.251 0.000 2.412 125 K HA 0.098 4.419 4.320 0.001 0.000 0.281 125 K C 0.364 176.740 176.600 -0.374 0.000 1.027 125 K CA -0.102 56.023 56.287 -0.271 0.000 0.989 125 K CB 0.468 32.829 32.500 -0.232 0.000 0.935 125 K HN 0.677 nan 8.250 nan 0.000 0.475 126 G N 2.863 111.334 108.800 -0.548 0.000 2.554 126 G HA2 -0.067 3.893 3.960 0.001 0.000 0.238 126 G HA3 -0.067 3.893 3.960 0.001 0.000 0.238 126 G C 0.112 174.581 174.900 -0.718 0.000 1.259 126 G CA -0.421 44.144 45.100 -0.891 0.000 0.843 126 G HN 0.807 nan 8.290 nan 0.000 0.582 127 Q N 0.184 119.754 119.800 -0.383 0.000 2.436 127 Q HA 0.011 4.351 4.340 0.001 0.000 0.209 127 Q C 1.617 177.597 176.000 -0.033 0.000 0.965 127 Q CA 1.196 56.938 55.803 -0.102 0.000 0.910 127 Q CB -0.113 28.700 28.738 0.124 0.000 0.980 127 Q HN 0.793 nan 8.270 nan 0.000 0.491 128 F N -3.032 116.932 119.950 0.022 0.000 2.721 128 F HA 0.352 4.880 4.527 0.001 0.000 0.301 128 F C 0.235 176.016 175.800 -0.032 0.000 1.096 128 F CA -0.869 57.136 58.000 0.009 0.000 1.308 128 F CB 0.086 39.104 39.000 0.029 0.000 1.086 128 F HN -0.141 nan 8.300 nan 0.000 0.587 129 L N 2.165 123.126 121.223 -0.438 0.000 2.326 129 L HA 0.684 5.025 4.340 0.001 0.000 0.278 129 L C 0.325 177.015 176.870 -0.300 0.000 1.092 129 L CA -0.901 53.749 54.840 -0.316 0.000 0.810 129 L CB 0.912 42.700 42.059 -0.452 0.000 1.153 129 L HN 0.236 nan 8.230 nan 0.000 0.439 130 A N 6.994 129.610 122.820 -0.341 0.000 2.322 130 A HA 0.525 4.846 4.320 0.001 0.000 0.269 130 A C -1.686 175.457 177.584 -0.735 0.000 1.094 130 A CA -1.028 50.601 52.037 -0.679 0.000 0.807 130 A CB -0.110 18.328 19.000 -0.938 0.000 1.047 130 A HN 0.729 nan 8.150 nan 0.000 0.487 131 P HA -0.184 nan 4.420 nan 0.000 0.215 131 P C 1.031 178.292 177.300 -0.066 0.000 1.153 131 P CA 1.966 64.849 63.100 -0.362 0.000 0.853 131 P CB -0.252 31.296 31.700 -0.252 0.000 0.788 132 W N 0.950 122.375 121.300 0.207 0.000 2.465 132 W HA -0.016 4.644 4.660 0.001 0.000 0.268 132 W C 1.015 177.545 176.519 0.017 0.000 1.242 132 W CA 0.720 58.235 57.345 0.284 0.000 1.248 132 W CB -2.022 27.562 29.460 0.207 0.000 1.118 132 W HN -0.134 nan 8.180 nan 0.000 0.587 133 D N 0.891 121.262 120.400 -0.049 0.000 2.378 133 D HA -0.101 4.540 4.640 0.001 0.000 0.227 133 D C 1.935 178.169 176.300 -0.109 0.000 1.012 133 D CA 1.757 55.732 54.000 -0.041 0.000 0.905 133 D CB -0.426 40.339 40.800 -0.060 0.000 0.895 133 D HN 0.418 nan 8.370 nan 0.000 0.532 134 T N -2.347 112.149 114.554 -0.096 0.000 3.088 134 T HA -0.000 4.350 4.350 0.001 0.000 0.259 134 T C 1.686 176.256 174.700 -0.217 0.000 1.122 134 T CA 0.147 62.202 62.100 -0.074 0.000 1.095 134 T CB 0.268 69.178 68.868 0.070 0.000 0.930 134 T HN 0.039 nan 8.240 nan 0.000 0.508 135 K N 1.438 121.450 120.400 -0.647 0.000 2.103 135 K HA -0.125 4.195 4.320 0.001 0.000 0.207 135 K C 1.851 178.166 176.600 -0.475 0.000 1.048 135 K CA 1.338 56.998 56.287 -1.046 0.000 0.930 135 K CB -0.153 31.398 32.500 -1.581 0.000 0.716 135 K HN 0.255 nan 8.250 nan 0.000 0.444 136 N N 0.354 118.873 118.700 -0.300 0.000 2.270 136 N HA -0.106 4.634 4.740 0.001 0.000 0.181 136 N C 1.802 177.247 175.510 -0.107 0.000 1.016 136 N CA 0.835 53.782 53.050 -0.171 0.000 0.870 136 N CB -0.071 38.346 38.487 -0.116 0.000 0.979 136 N HN 0.003 nan 8.380 nan 0.000 0.431 137 V N 1.109 120.967 119.914 -0.093 0.000 2.255 137 V HA -0.187 3.934 4.120 0.001 0.000 0.247 137 V C 2.487 178.563 176.094 -0.030 0.000 1.051 137 V CA 1.278 63.551 62.300 -0.045 0.000 1.018 137 V CB -0.536 31.264 31.823 -0.037 0.000 0.641 137 V HN 0.036 nan 8.190 nan 0.000 0.445 138 V N -0.006 119.885 119.914 -0.039 0.000 2.287 138 V HA -0.323 3.798 4.120 0.001 0.000 0.248 138 V C 2.481 178.570 176.094 -0.008 0.000 1.053 138 V CA 2.378 64.674 62.300 -0.006 0.000 1.027 138 V CB -0.708 31.135 31.823 0.033 0.000 0.646 138 V HN 0.714 nan 8.190 nan 0.000 0.447 139 E N 0.359 120.529 120.200 -0.049 0.000 2.097 139 E HA -0.306 4.045 4.350 0.001 0.000 0.196 139 E C 2.227 178.846 176.600 0.033 0.000 1.000 139 E CA 1.786 58.170 56.400 -0.027 0.000 0.804 139 E CB -0.059 29.591 29.700 -0.083 0.000 0.740 139 E HN 0.627 nan 8.360 nan 0.000 0.454 140 K N 0.138 120.553 120.400 0.026 0.000 2.025 140 K HA -0.100 4.221 4.320 0.001 0.000 0.207 140 K C 2.391 179.068 176.600 0.128 0.000 1.049 140 K CA 1.265 57.603 56.287 0.085 0.000 0.933 140 K CB -0.172 32.357 32.500 0.049 0.000 0.714 140 K HN 0.196 nan 8.250 nan 0.000 0.438 141 L N 1.283 122.546 121.223 0.067 0.000 2.042 141 L HA -0.228 4.113 4.340 0.001 0.000 0.210 141 L C 2.444 179.345 176.870 0.051 0.000 1.076 141 L CA 1.447 56.317 54.840 0.049 0.000 0.749 141 L CB -0.386 41.687 42.059 0.023 0.000 0.893 141 L HN 0.163 nan 8.230 nan 0.000 0.432 142 K N -0.484 119.953 120.400 0.060 0.000 2.009 142 K HA -0.242 4.079 4.320 0.001 0.000 0.210 142 K C 2.052 178.703 176.600 0.085 0.000 1.049 142 K CA 1.829 58.151 56.287 0.058 0.000 0.929 142 K CB -0.353 32.184 32.500 0.062 0.000 0.714 142 K HN 0.069 nan 8.250 nan 0.000 0.440 143 F N 1.027 120.970 119.950 -0.012 0.000 2.154 143 F HA -0.138 4.390 4.527 0.001 0.000 0.301 143 F C 1.796 177.593 175.800 -0.005 0.000 1.087 143 F CA 1.791 59.786 58.000 -0.009 0.000 1.274 143 F CB -0.539 38.455 39.000 -0.011 0.000 1.009 143 F HN 0.020 nan 8.300 nan 0.000 0.485 144 G N -1.376 107.387 108.800 -0.062 0.000 2.848 144 G HA2 0.290 4.251 3.960 0.001 0.000 0.208 144 G HA3 0.290 4.251 3.960 0.001 0.000 0.208 144 G C 1.367 176.185 174.900 -0.136 0.000 1.152 144 G CA 0.420 45.430 45.100 -0.151 0.000 0.789 144 G HN 1.005 nan 8.290 nan 0.000 0.531 145 G N -1.391 107.344 108.800 -0.107 0.000 2.231 145 G HA2 0.142 4.102 3.960 0.001 0.000 0.206 145 G HA3 0.142 4.102 3.960 0.001 0.000 0.206 145 G C 0.579 175.456 174.900 -0.039 0.000 0.996 145 G CA 0.112 45.166 45.100 -0.077 0.000 0.645 145 G HN 1.280 nan 8.290 nan 0.000 0.498 146 A N 0.195 123.001 122.820 -0.024 0.000 2.511 146 A HA 0.652 4.972 4.320 0.001 0.000 0.242 146 A C 1.118 178.690 177.584 -0.020 0.000 1.069 146 A CA 1.446 53.474 52.037 -0.015 0.000 0.763 146 A CB 0.329 19.325 19.000 -0.007 0.000 1.001 146 A HN 0.469 nan 8.150 nan 0.000 0.498 147 K N 0.887 121.272 120.400 -0.026 0.000 2.380 147 K HA 0.106 4.427 4.320 0.001 0.000 0.200 147 K C 0.396 176.956 176.600 -0.068 0.000 1.201 147 K CA 0.276 56.542 56.287 -0.034 0.000 0.916 147 K CB 0.406 32.892 32.500 -0.023 0.000 1.187 147 K HN 0.779 nan 8.250 nan 0.000 0.498 148 E N 2.388 122.541 120.200 -0.079 0.000 1.993 148 E HA 0.143 4.494 4.350 0.001 0.000 0.271 148 E C -0.963 175.487 176.600 -0.250 0.000 1.008 148 E CA -0.250 56.047 56.400 -0.172 0.000 0.814 148 E CB 0.401 30.056 29.700 -0.076 0.000 1.098 148 E HN 0.056 nan 8.360 nan 0.000 0.407 149 I N 4.187 124.559 120.570 -0.330 0.000 2.412 149 I HA 0.311 4.482 4.170 0.001 0.000 0.296 149 I C -0.562 175.290 176.117 -0.442 0.000 0.987 149 I CA -0.688 60.460 61.300 -0.253 0.000 1.180 149 I CB 0.718 38.655 38.000 -0.105 0.000 1.340 149 I HN 0.435 nan 8.210 nan 0.000 0.455 150 Y N 5.025 125.319 120.300 -0.011 0.000 2.477 150 Y HA 0.571 5.122 4.550 0.001 0.000 0.347 150 Y C -0.313 175.565 175.900 -0.037 0.000 0.981 150 Y CA -0.710 57.374 58.100 -0.027 0.000 1.033 150 Y CB 2.186 40.621 38.460 -0.042 0.000 1.245 150 Y HN 0.289 nan 8.280 nan 0.000 0.455 151 L N 2.930 124.227 121.223 0.123 0.000 2.341 151 L HA 0.631 4.972 4.340 0.001 0.000 0.278 151 L C -0.641 176.225 176.870 -0.007 0.000 1.005 151 L CA -0.601 54.261 54.840 0.037 0.000 0.818 151 L CB 2.126 44.213 42.059 0.046 0.000 1.259 151 L HN 0.635 nan 8.230 nan 0.000 0.418 152 T N 1.158 115.658 114.554 -0.090 0.000 2.770 152 T HA 0.205 4.556 4.350 0.001 0.000 0.283 152 T C -0.314 174.276 174.700 -0.182 0.000 0.988 152 T CA -0.469 61.537 62.100 -0.158 0.000 0.957 152 T CB 1.529 70.220 68.868 -0.294 0.000 0.930 152 T HN 0.397 nan 8.240 nan 0.000 0.443 153 E N 2.830 122.958 120.200 -0.119 0.000 2.257 153 E HA 0.191 4.542 4.350 0.001 0.000 0.278 153 E C 0.671 177.154 176.600 -0.195 0.000 1.049 153 E CA -0.331 56.003 56.400 -0.109 0.000 0.876 153 E CB 0.367 30.082 29.700 0.026 0.000 1.035 153 E HN 0.699 nan 8.360 nan 0.000 0.419 154 R N 3.053 123.420 120.500 -0.222 0.000 2.569 154 R HA 0.467 4.808 4.340 0.001 0.000 0.422 154 R C 0.132 176.334 176.300 -0.163 0.000 0.980 154 R CA -0.199 55.756 56.100 -0.242 0.000 1.164 154 R CB 0.109 30.214 30.300 -0.325 0.000 1.520 154 R HN 0.598 nan 8.270 nan 0.000 0.567 155 G N 0.369 109.081 108.800 -0.147 0.000 2.675 155 G HA2 -0.098 3.862 3.960 0.001 0.000 0.686 155 G HA3 -0.098 3.862 3.960 0.001 0.000 0.686 155 G C -0.826 174.004 174.900 -0.117 0.000 1.215 155 G CA -0.470 44.558 45.100 -0.120 0.000 0.777 155 G HN 0.113 nan 8.290 nan 0.000 0.638 156 T N 1.313 115.813 114.554 -0.090 0.000 2.887 156 T HA 0.666 5.017 4.350 0.001 0.000 0.288 156 T C 0.580 175.303 174.700 0.038 0.000 1.021 156 T CA -0.046 62.022 62.100 -0.054 0.000 1.000 156 T CB 1.589 70.410 68.868 -0.077 0.000 1.034 156 T HN 0.849 nan 8.240 nan 0.000 0.467 157 T N 3.040 117.641 114.554 0.079 0.000 2.831 157 T HA 0.138 4.489 4.350 0.001 0.000 0.291 157 T C -0.635 174.176 174.700 0.184 0.000 0.981 157 T CA 0.372 62.552 62.100 0.134 0.000 1.174 157 T CB -0.480 68.472 68.868 0.140 0.000 0.929 157 T HN 0.415 nan 8.240 nan 0.000 0.532 158 F N 4.167 124.114 119.950 -0.004 0.000 2.453 158 F HA 0.527 5.055 4.527 0.001 0.000 0.358 158 F C 0.800 176.575 175.800 -0.042 0.000 1.129 158 F CA -0.019 57.964 58.000 -0.029 0.000 1.200 158 F CB -0.307 38.674 39.000 -0.031 0.000 1.431 158 F HN 0.927 nan 8.300 nan 0.000 0.503 159 G N 2.490 111.120 108.800 -0.283 0.000 2.642 159 G HA2 -0.283 3.678 3.960 0.001 0.000 0.231 159 G HA3 -0.283 3.678 3.960 0.001 0.000 0.231 159 G C -1.256 173.539 174.900 -0.175 0.000 1.338 159 G CA -0.514 44.347 45.100 -0.399 0.000 0.883 159 G HN 0.434 nan 8.290 nan 0.000 0.570 160 Y N 1.184 121.458 120.300 -0.044 0.000 2.301 160 Y HA 0.445 4.995 4.550 0.001 0.000 0.325 160 Y C 1.434 177.348 175.900 0.024 0.000 1.203 160 Y CA -0.349 57.750 58.100 -0.002 0.000 1.255 160 Y CB 0.640 39.096 38.460 -0.007 0.000 1.232 160 Y HN 0.777 nan 8.280 nan 0.000 0.501 161 N N 0.985 119.821 118.700 0.227 0.000 2.716 161 N HA -0.298 4.442 4.740 0.001 0.000 0.250 161 N C -1.290 174.302 175.510 0.137 0.000 1.033 161 N CA 0.796 53.936 53.050 0.151 0.000 0.727 161 N CB -0.956 37.603 38.487 0.120 0.000 0.950 161 N HN 0.604 nan 8.380 nan 0.000 0.541 162 N N -0.356 118.434 118.700 0.149 0.000 2.636 162 N HA 0.599 5.340 4.740 0.001 0.000 0.261 162 N C -1.912 173.701 175.510 0.173 0.000 1.195 162 N CA -0.578 52.565 53.050 0.156 0.000 0.902 162 N CB 1.200 39.800 38.487 0.189 0.000 1.627 162 N HN 0.089 nan 8.380 nan 0.000 0.491 163 L N 1.014 122.313 121.223 0.126 0.000 2.388 163 L HA 0.776 5.116 4.340 0.001 0.000 0.264 163 L C -0.769 176.089 176.870 -0.020 0.000 0.998 163 L CA -1.233 53.653 54.840 0.077 0.000 0.817 163 L CB 2.149 44.230 42.059 0.037 0.000 1.338 163 L HN 0.334 nan 8.230 nan 0.000 0.414 164 V N 2.389 122.243 119.914 -0.099 0.000 2.789 164 V HA 0.542 4.662 4.120 0.001 0.000 0.311 164 V C -0.904 175.054 176.094 -0.226 0.000 1.073 164 V CA -0.486 61.653 62.300 -0.268 0.000 0.921 164 V CB 2.620 34.075 31.823 -0.613 0.000 1.009 164 V HN 0.407 nan 8.190 nan 0.000 0.426 165 V N 5.307 125.061 119.914 -0.266 0.000 2.318 165 V HA 0.352 4.473 4.120 0.001 0.000 0.271 165 V C -0.195 175.616 176.094 -0.472 0.000 1.030 165 V CA -0.483 61.583 62.300 -0.390 0.000 0.844 165 V CB 1.296 32.807 31.823 -0.522 0.000 1.015 165 V HN 0.903 nan 8.190 nan 0.000 0.460 166 D N 4.223 124.413 120.400 -0.350 0.000 2.402 166 D HA 0.169 4.809 4.640 0.001 0.000 0.235 166 D C 0.731 176.884 176.300 -0.245 0.000 1.226 166 D CA -0.302 53.564 54.000 -0.223 0.000 0.918 166 D CB 0.534 41.245 40.800 -0.148 0.000 1.043 166 D HN 0.401 nan 8.370 nan 0.000 0.506 167 F N 2.186 122.087 119.950 -0.080 0.000 2.664 167 F HA -0.010 4.517 4.527 0.001 0.000 0.297 167 F C 2.198 177.960 175.800 -0.063 0.000 1.164 167 F CA 0.473 58.422 58.000 -0.085 0.000 1.472 167 F CB -0.010 38.925 39.000 -0.108 0.000 1.108 167 F HN 0.309 nan 8.300 nan 0.000 0.596 168 R N -0.487 120.056 120.500 0.071 0.000 2.189 168 R HA -0.101 4.240 4.340 0.001 0.000 0.218 168 R C 2.483 178.797 176.300 0.023 0.000 1.074 168 R CA 1.210 57.345 56.100 0.059 0.000 0.991 168 R CB -0.489 29.853 30.300 0.071 0.000 0.883 168 R HN 0.345 nan 8.270 nan 0.000 0.457 169 S N 0.841 116.523 115.700 -0.029 0.000 2.400 169 S HA -0.133 4.337 4.470 0.001 0.000 0.232 169 S C 1.864 176.440 174.600 -0.040 0.000 1.025 169 S CA 0.847 59.013 58.200 -0.057 0.000 0.993 169 S CB -0.203 62.926 63.200 -0.117 0.000 0.808 169 S HN 0.058 nan 8.310 nan 0.000 0.478 170 L N 2.778 123.993 121.223 -0.013 0.000 1.976 170 L HA 0.038 4.379 4.340 0.001 0.000 0.209 170 L C -0.295 176.540 176.870 -0.059 0.000 1.071 170 L CA 1.893 56.724 54.840 -0.015 0.000 0.746 170 L CB -1.666 40.411 42.059 0.031 0.000 0.890 170 L HN 0.266 nan 8.230 nan 0.000 0.432 171 P HA -0.144 nan 4.420 nan 0.000 0.217 171 P C 2.037 179.250 177.300 -0.144 0.000 1.150 171 P CA 1.594 64.644 63.100 -0.084 0.000 0.832 171 P CB 0.058 31.732 31.700 -0.043 0.000 0.787 172 I N -1.046 119.453 120.570 -0.119 0.000 2.226 172 I HA -0.195 3.976 4.170 0.001 0.000 0.245 172 I C 2.722 178.550 176.117 -0.481 0.000 1.100 172 I CA 1.586 62.766 61.300 -0.200 0.000 1.374 172 I CB -0.613 37.395 38.000 0.014 0.000 1.057 172 I HN -0.142 nan 8.210 nan 0.000 0.413 173 M N 0.119 119.561 119.600 -0.264 0.000 2.394 173 M HA -0.129 4.352 4.480 0.001 0.000 0.264 173 M C 2.083 178.224 176.300 -0.265 0.000 1.073 173 M CA 1.048 56.223 55.300 -0.209 0.000 1.111 173 M CB -0.071 32.528 32.600 -0.002 0.000 1.401 173 M HN -0.060 nan 8.290 nan 0.000 0.448 174 K N 0.798 121.046 120.400 -0.252 0.000 2.280 174 K HA -0.141 4.180 4.320 0.001 0.000 0.202 174 K C 1.607 178.035 176.600 -0.287 0.000 1.047 174 K CA 1.503 57.671 56.287 -0.198 0.000 0.942 174 K CB -0.143 32.267 32.500 -0.149 0.000 0.739 174 K HN 0.424 nan 8.250 nan 0.000 0.457 175 Q N -1.405 118.058 119.800 -0.560 0.000 2.226 175 Q HA -0.137 4.203 4.340 0.001 0.000 0.204 175 Q C 0.851 176.514 176.000 -0.561 0.000 0.975 175 Q CA 1.324 56.720 55.803 -0.677 0.000 0.866 175 Q CB -0.025 28.052 28.738 -1.102 0.000 0.915 175 Q HN 0.455 nan 8.270 nan 0.000 0.440 176 W N -1.521 119.781 121.300 0.003 0.000 2.868 176 W HA 0.626 5.287 4.660 0.001 0.000 0.320 176 W C 0.299 176.801 176.519 -0.027 0.000 1.076 176 W CA 0.078 57.419 57.345 -0.007 0.000 1.576 176 W CB 0.507 29.967 29.460 0.001 0.000 1.030 176 W HN -0.095 nan 8.180 nan 0.000 0.558 177 A N 0.567 123.446 122.820 0.098 0.000 2.566 177 A HA 0.482 4.802 4.320 0.001 0.000 0.290 177 A C -0.908 176.665 177.584 -0.018 0.000 1.071 177 A CA -0.915 51.139 52.037 0.028 0.000 0.658 177 A CB 0.768 19.802 19.000 0.056 0.000 1.285 177 A HN -0.085 nan 8.150 nan 0.000 0.427 178 K N 0.596 120.960 120.400 -0.060 0.000 2.412 178 K HA 0.427 4.747 4.320 0.001 0.000 0.281 178 K C -0.708 175.944 176.600 0.086 0.000 1.027 178 K CA -0.049 56.239 56.287 0.003 0.000 0.989 178 K CB 0.895 33.393 32.500 -0.004 0.000 0.935 178 K HN 0.369 nan 8.250 nan 0.000 0.475 179 V N 5.488 125.430 119.914 0.048 0.000 2.427 179 V HA 0.382 4.502 4.120 0.001 0.000 0.286 179 V C 0.145 176.257 176.094 0.030 0.000 1.034 179 V CA -0.666 61.656 62.300 0.037 0.000 0.893 179 V CB 1.122 32.943 31.823 -0.002 0.000 0.982 179 V HN 0.608 nan 8.190 nan 0.000 0.452 180 I N 4.060 124.643 120.570 0.023 0.000 2.569 180 I HA 0.404 4.575 4.170 0.001 0.000 0.296 180 I C -1.339 174.811 176.117 0.054 0.000 1.028 180 I CA -0.895 60.401 61.300 -0.006 0.000 1.082 180 I CB 2.203 40.155 38.000 -0.081 0.000 1.264 180 I HN 0.615 nan 8.210 nan 0.000 0.429 181 Y N 5.152 125.452 120.300 -0.001 0.000 2.342 181 Y HA 0.291 4.842 4.550 0.001 0.000 0.338 181 Y C -0.316 175.627 175.900 0.071 0.000 0.965 181 Y CA -0.975 57.145 58.100 0.033 0.000 1.159 181 Y CB 0.815 39.346 38.460 0.118 0.000 1.157 181 Y HN 0.430 nan 8.280 nan 0.000 0.486 182 D N 5.198 125.194 120.400 -0.672 0.000 2.374 182 D HA 0.219 4.859 4.640 0.001 0.000 0.240 182 D C 0.611 176.436 176.300 -0.791 0.000 1.229 182 D CA 0.360 54.062 54.000 -0.496 0.000 0.895 182 D CB 1.303 41.787 40.800 -0.526 0.000 1.046 182 D HN 0.801 nan 8.370 nan 0.000 0.498 183 A N 2.975 125.510 122.820 -0.474 0.000 2.119 183 A HA -0.092 4.228 4.320 0.001 0.000 0.216 183 A C 1.978 179.558 177.584 -0.007 0.000 1.152 183 A CA 1.602 53.506 52.037 -0.221 0.000 0.708 183 A CB -0.195 18.881 19.000 0.127 0.000 0.805 183 A HN 0.608 nan 8.150 nan 0.000 0.460 184 T N -3.136 111.440 114.554 0.037 0.000 3.021 184 T HA -0.021 4.330 4.350 0.001 0.000 0.245 184 T C 1.689 176.347 174.700 -0.069 0.000 1.028 184 T CA 1.237 63.336 62.100 -0.001 0.000 1.139 184 T CB -0.513 68.331 68.868 -0.041 0.000 0.884 184 T HN 0.503 nan 8.240 nan 0.000 0.457 185 H N 1.020 120.073 119.070 -0.029 0.000 2.495 185 H HA 0.320 4.876 4.556 0.001 0.000 0.287 185 H C 2.562 177.845 175.328 -0.074 0.000 1.033 185 H CA 1.232 57.240 56.048 -0.065 0.000 1.307 185 H CB -0.048 29.632 29.762 -0.137 0.000 1.401 185 H HN 0.341 nan 8.280 nan 0.000 0.555 186 S N 0.031 115.736 115.700 0.009 0.000 2.423 186 S HA -0.097 4.374 4.470 0.001 0.000 0.231 186 S C 1.982 176.610 174.600 0.046 0.000 1.014 186 S CA 1.159 59.360 58.200 0.002 0.000 0.965 186 S CB -0.077 63.128 63.200 0.008 0.000 0.785 186 S HN 0.470 nan 8.310 nan 0.000 0.495 187 V N -0.111 119.848 119.914 0.074 0.000 3.621 187 V HA 0.252 4.373 4.120 0.001 0.000 0.285 187 V C 0.512 176.657 176.094 0.085 0.000 1.346 187 V CA -0.419 61.944 62.300 0.105 0.000 1.104 187 V CB -0.668 31.268 31.823 0.188 0.000 0.913 187 V HN 0.414 nan 8.190 nan 0.000 0.432 188 Q N 1.712 121.542 119.800 0.050 0.000 2.314 188 Q HA 0.368 4.709 4.340 0.001 0.000 0.258 188 Q C -0.951 175.087 176.000 0.063 0.000 0.954 188 Q CA -0.363 55.464 55.803 0.040 0.000 0.890 188 Q CB 1.319 30.062 28.738 0.007 0.000 1.210 188 Q HN 0.660 nan 8.270 nan 0.000 0.410 189 L N 6.884 128.148 121.223 0.069 0.000 2.272 189 L HA 0.397 4.738 4.340 0.001 0.000 0.284 189 L C -1.947 174.973 176.870 0.083 0.000 1.045 189 L CA -2.192 52.697 54.840 0.082 0.000 0.842 189 L CB 1.006 43.115 42.059 0.084 0.000 1.224 189 L HN 0.574 nan 8.230 nan 0.000 0.430 190 P HA -0.033 nan 4.420 nan 0.000 0.264 190 P C 0.925 178.284 177.300 0.097 0.000 1.183 190 P CA 0.630 63.797 63.100 0.111 0.000 0.763 190 P CB 0.993 32.781 31.700 0.146 0.000 0.807 191 G N 2.953 111.805 108.800 0.086 0.000 2.200 191 G HA2 -0.336 3.625 3.960 0.001 0.000 0.267 191 G HA3 -0.336 3.625 3.960 0.001 0.000 0.267 191 G C 1.220 176.152 174.900 0.053 0.000 0.993 191 G CA 0.546 45.684 45.100 0.063 0.000 0.701 191 G HN 0.796 nan 8.290 nan 0.000 0.524 192 G N -0.298 108.538 108.800 0.060 0.000 2.516 192 G HA2 0.047 4.008 3.960 0.001 0.000 0.221 192 G HA3 0.047 4.008 3.960 0.001 0.000 0.221 192 G C 1.274 176.200 174.900 0.043 0.000 1.107 192 G CA 1.175 46.307 45.100 0.055 0.000 0.747 192 G HN 0.810 nan 8.290 nan 0.000 0.567 193 L N -0.533 120.713 121.223 0.038 0.000 3.122 193 L HA 0.510 4.851 4.340 0.001 0.000 0.274 193 L C 0.816 177.702 176.870 0.028 0.000 1.222 193 L CA 0.023 54.881 54.840 0.030 0.000 1.028 193 L CB 0.540 42.616 42.059 0.028 0.000 1.386 193 L HN 0.263 nan 8.230 nan 0.000 0.578 200 M N 1.207 120.894 119.600 0.145 0.000 1.996 200 M HA 0.353 4.833 4.480 0.001 0.000 0.268 200 M C 1.119 177.494 176.300 0.125 0.000 0.888 200 M CA -0.605 54.798 55.300 0.172 0.000 0.939 200 M CB 2.148 34.988 32.600 0.400 0.000 1.736 200 M HN 0.664 nan 8.290 nan 0.000 0.407 201 R N 2.217 122.741 120.500 0.040 0.000 2.139 201 R HA -0.203 4.137 4.340 0.001 0.000 0.243 201 R C 1.568 177.861 176.300 -0.012 0.000 1.145 201 R CA 2.594 58.707 56.100 0.022 0.000 0.976 201 R CB 0.101 30.400 30.300 -0.003 0.000 0.866 201 R HN 0.816 nan 8.270 nan 0.000 0.449 202 E N -0.824 119.289 120.200 -0.145 0.000 2.333 202 E HA -0.188 4.163 4.350 0.001 0.000 0.198 202 E C 0.820 177.207 176.600 -0.354 0.000 1.007 202 E CA 0.973 57.194 56.400 -0.298 0.000 0.845 202 E CB -0.171 29.223 29.700 -0.509 0.000 0.766 202 E HN 0.408 nan 8.360 nan 0.000 0.507 203 F N 0.447 120.447 119.950 0.085 0.000 2.721 203 F HA 0.328 4.855 4.527 0.001 0.000 0.301 203 F C 1.765 177.652 175.800 0.145 0.000 1.096 203 F CA -0.528 57.529 58.000 0.096 0.000 1.308 203 F CB 0.043 39.091 39.000 0.081 0.000 1.086 203 F HN -0.058 nan 8.300 nan 0.000 0.587 204 I N -0.627 120.110 120.570 0.278 0.000 2.127 204 I HA -0.349 3.821 4.170 0.001 0.000 0.241 204 I C 2.512 178.841 176.117 0.354 0.000 1.075 204 I CA 1.432 62.895 61.300 0.271 0.000 1.334 204 I CB -0.452 37.651 38.000 0.172 0.000 1.040 204 I HN 0.073 nan 8.210 nan 0.000 0.405 205 F N 2.904 122.924 119.950 0.115 0.000 2.084 205 F HA -0.052 4.476 4.527 0.001 0.000 0.296 205 F C -0.452 175.406 175.800 0.096 0.000 1.111 205 F CA 0.852 58.907 58.000 0.092 0.000 1.224 205 F CB -2.208 36.819 39.000 0.046 0.000 0.991 205 F HN 0.009 nan 8.300 nan 0.000 0.471 206 P HA -0.187 nan 4.420 nan 0.000 0.216 206 P C 2.189 179.520 177.300 0.051 0.000 1.150 206 P CA 1.680 64.764 63.100 -0.026 0.000 0.837 206 P CB -0.227 31.498 31.700 0.041 0.000 0.786 207 L N -1.347 119.991 121.223 0.191 0.000 2.240 207 L HA -0.038 4.303 4.340 0.001 0.000 0.211 207 L C 2.729 179.663 176.870 0.106 0.000 1.106 207 L CA 0.780 55.740 54.840 0.199 0.000 0.793 207 L CB -0.644 41.640 42.059 0.375 0.000 0.927 207 L HN -0.123 nan 8.230 nan 0.000 0.446 208 I N -0.180 120.553 120.570 0.271 0.000 2.252 208 I HA -0.262 3.909 4.170 0.001 0.000 0.245 208 I C 2.706 178.884 176.117 0.101 0.000 1.102 208 I CA 1.207 62.679 61.300 0.287 0.000 1.385 208 I CB -0.272 37.971 38.000 0.405 0.000 1.064 208 I HN 0.244 nan 8.210 nan 0.000 0.414 209 R N 0.859 121.399 120.500 0.067 0.000 2.096 209 R HA -0.128 4.212 4.340 0.001 0.000 0.235 209 R C 2.420 178.629 176.300 -0.152 0.000 1.127 209 R CA 1.423 57.501 56.100 -0.037 0.000 0.968 209 R CB -0.496 29.730 30.300 -0.123 0.000 0.861 209 R HN 0.357 nan 8.270 nan 0.000 0.440 210 A N 1.622 124.281 122.820 -0.269 0.000 1.902 210 A HA -0.098 4.222 4.320 0.001 0.000 0.217 210 A C 2.444 179.674 177.584 -0.590 0.000 1.181 210 A CA 1.607 53.311 52.037 -0.556 0.000 0.623 210 A CB -0.600 17.837 19.000 -0.938 0.000 0.818 210 A HN 0.379 nan 8.150 nan 0.000 0.443 211 A N 0.023 122.594 122.820 -0.414 0.000 1.865 211 A HA -0.091 4.229 4.320 0.001 0.000 0.217 211 A C 2.305 179.847 177.584 -0.070 0.000 1.191 211 A CA 2.587 54.510 52.037 -0.190 0.000 0.623 211 A CB -1.341 17.540 19.000 -0.198 0.000 0.826 211 A HN 1.185 nan 8.150 nan 0.000 0.444 212 V N -2.896 117.006 119.914 -0.021 0.000 2.809 212 V HA 0.146 4.267 4.120 0.001 0.000 0.256 212 V C 2.378 178.527 176.094 0.091 0.000 1.080 212 V CA 1.507 63.831 62.300 0.041 0.000 1.102 212 V CB -1.201 30.610 31.823 -0.020 0.000 0.705 212 V HN 0.519 nan 8.190 nan 0.000 0.475 213 A N 0.600 123.418 122.820 -0.003 0.000 1.897 213 A HA 0.009 4.330 4.320 0.001 0.000 0.215 213 A C 2.324 179.956 177.584 0.080 0.000 1.181 213 A CA 1.878 53.936 52.037 0.035 0.000 0.620 213 A CB -0.663 18.285 19.000 -0.088 0.000 0.821 213 A HN 0.405 nan 8.150 nan 0.000 0.443 214 V N -0.743 119.132 119.914 -0.066 0.000 2.307 214 V HA 0.248 4.368 4.120 0.001 0.000 0.245 214 V C 1.347 177.346 176.094 -0.159 0.000 1.045 214 V CA 1.426 63.681 62.300 -0.074 0.000 1.024 214 V CB -1.285 30.475 31.823 -0.104 0.000 0.651 214 V HN 1.275 nan 8.190 nan 0.000 0.449 215 G N -0.456 108.150 108.800 -0.323 0.000 3.400 215 G HA2 0.129 4.089 3.960 0.001 0.000 0.679 215 G HA3 0.129 4.089 3.960 0.001 0.000 0.679 215 G C -0.791 173.876 174.900 -0.388 0.000 1.239 215 G CA -0.657 43.914 45.100 -0.881 0.000 1.049 215 G HN 1.057 nan 8.290 nan 0.000 0.539 216 C N 0.308 119.494 119.300 -0.190 0.000 3.291 216 C HA 0.871 5.331 4.460 0.001 0.000 0.316 216 C C 0.531 175.541 174.990 0.034 0.000 1.391 216 C CA -0.479 58.524 59.018 -0.024 0.000 1.394 216 C CB 1.855 29.646 27.740 0.086 0.000 1.744 216 C HN 0.646 nan 8.230 nan 0.000 0.461 217 D N 0.284 120.639 120.400 -0.075 0.000 2.360 217 D HA 0.375 5.015 4.640 0.001 0.000 0.210 217 D C 0.736 176.622 176.300 -0.689 0.000 1.047 217 D CA 1.158 55.040 54.000 -0.196 0.000 0.854 217 D CB 1.006 41.772 40.800 -0.056 0.000 0.936 217 D HN 1.059 nan 8.370 nan 0.000 0.514 218 G N -0.201 108.164 108.800 -0.726 0.000 2.547 218 G HA2 0.418 4.378 3.960 0.001 0.000 0.291 218 G HA3 0.418 4.378 3.960 0.001 0.000 0.291 218 G C -1.819 172.899 174.900 -0.302 0.000 1.471 218 G CA -0.459 44.071 45.100 -0.949 0.000 0.798 218 G HN -0.061 nan 8.290 nan 0.000 0.504 219 V N 0.581 120.423 119.914 -0.120 0.000 2.656 219 V HA 0.650 4.771 4.120 0.001 0.000 0.307 219 V C -1.169 174.968 176.094 0.072 0.000 1.051 219 V CA -0.676 61.714 62.300 0.149 0.000 0.893 219 V CB 1.754 33.775 31.823 0.330 0.000 0.999 219 V HN 0.750 nan 8.190 nan 0.000 0.426 220 F N 7.430 127.322 119.950 -0.097 0.000 2.426 220 F HA 0.808 5.335 4.527 0.001 0.000 0.348 220 F C -0.171 175.568 175.800 -0.101 0.000 1.124 220 F CA -0.638 57.285 58.000 -0.128 0.000 1.008 220 F CB 1.121 40.022 39.000 -0.165 0.000 1.139 220 F HN 0.553 nan 8.300 nan 0.000 0.452 221 M N 4.387 123.782 119.600 -0.341 0.000 2.277 221 M HA 0.514 4.994 4.480 0.001 0.000 0.282 221 M C -1.903 174.190 176.300 -0.346 0.000 1.074 221 M CA -0.701 54.472 55.300 -0.211 0.000 0.954 221 M CB 2.276 34.828 32.600 -0.080 0.000 1.672 221 M HN 0.459 nan 8.290 nan 0.000 0.471 222 E N 1.613 121.673 120.200 -0.234 0.000 2.301 222 E HA 0.549 4.900 4.350 0.001 0.000 0.275 222 E C -0.708 175.827 176.600 -0.109 0.000 1.030 222 E CA -0.441 55.839 56.400 -0.200 0.000 0.852 222 E CB 2.131 31.769 29.700 -0.103 0.000 1.060 222 E HN 0.687 nan 8.360 nan 0.000 0.401 223 T N 1.508 116.008 114.554 -0.090 0.000 2.896 223 T HA 0.287 4.637 4.350 0.001 0.000 0.297 223 T C -1.734 173.000 174.700 0.056 0.000 1.108 223 T CA -0.603 61.483 62.100 -0.024 0.000 1.004 223 T CB 1.316 70.156 68.868 -0.046 0.000 1.159 223 T HN 0.472 nan 8.240 nan 0.000 0.499 224 H N 2.453 121.500 119.070 -0.038 0.000 3.038 224 H HA 0.328 4.885 4.556 0.001 0.000 0.362 224 H C -2.557 172.764 175.328 -0.013 0.000 1.167 224 H CA -1.469 54.567 56.048 -0.019 0.000 1.197 224 H CB 2.622 32.372 29.762 -0.021 0.000 1.840 224 H HN 0.335 nan 8.280 nan 0.000 0.540 225 P HA -0.047 nan 4.420 nan 0.000 0.219 225 P C -0.588 176.808 177.300 0.160 0.000 1.146 225 P CA 1.314 64.427 63.100 0.021 0.000 0.808 225 P CB 0.431 32.078 31.700 -0.088 0.000 0.779 226 E N -1.883 118.586 120.200 0.448 0.000 3.284 226 E HA 0.095 4.445 4.350 0.001 0.000 0.277 226 E C -1.931 174.703 176.600 0.057 0.000 1.218 226 E CA -1.424 55.113 56.400 0.228 0.000 0.925 226 E CB 0.886 30.685 29.700 0.166 0.000 1.409 226 E HN 0.122 nan 8.360 nan 0.000 0.388 227 P HA -0.308 nan 4.420 nan 0.000 0.219 227 P C 1.220 178.390 177.300 -0.216 0.000 1.153 227 P CA 1.558 64.557 63.100 -0.169 0.000 0.865 227 P CB 0.303 31.972 31.700 -0.052 0.000 0.788 228 E N 0.683 120.808 120.200 -0.124 0.000 2.482 228 E HA -0.121 4.229 4.350 0.001 0.000 0.196 228 E C 1.213 177.742 176.600 -0.119 0.000 1.047 228 E CA 0.902 57.242 56.400 -0.101 0.000 0.869 228 E CB -0.446 29.223 29.700 -0.052 0.000 0.836 228 E HN 0.284 nan 8.360 nan 0.000 0.520 229 K N 0.502 120.802 120.400 -0.167 0.000 2.373 229 K HA 0.336 4.657 4.320 0.001 0.000 0.202 229 K C 0.145 176.609 176.600 -0.227 0.000 1.025 229 K CA 0.158 56.367 56.287 -0.129 0.000 1.115 229 K CB 0.998 33.482 32.500 -0.026 0.000 0.858 229 K HN 0.102 nan 8.250 nan 0.000 0.525 230 A N 1.187 123.743 122.820 -0.440 0.000 2.488 230 A HA 0.123 4.444 4.320 0.001 0.000 0.249 230 A C 0.922 178.399 177.584 -0.178 0.000 1.083 230 A CA -0.132 51.635 52.037 -0.450 0.000 0.768 230 A CB 0.065 18.752 19.000 -0.521 0.000 1.017 230 A HN 0.315 nan 8.150 nan 0.000 0.496 231 L N 1.561 122.708 121.223 -0.127 0.000 2.610 231 L HA 0.083 4.423 4.340 0.001 0.000 0.232 231 L C 0.987 177.882 176.870 0.041 0.000 1.149 231 L CA 0.639 55.423 54.840 -0.093 0.000 0.872 231 L CB -0.300 41.552 42.059 -0.344 0.000 0.992 231 L HN 0.635 nan 8.230 nan 0.000 0.447 232 S N -1.305 114.412 115.700 0.028 0.000 2.550 232 S HA 0.259 4.729 4.470 0.001 0.000 0.270 232 S C -0.945 173.657 174.600 0.003 0.000 1.145 232 S CA -0.792 57.445 58.200 0.062 0.000 0.852 232 S CB 1.227 64.508 63.200 0.134 0.000 1.119 232 S HN 0.239 nan 8.310 nan 0.000 0.465 233 D N 1.472 121.869 120.400 -0.005 0.000 2.706 233 D HA -0.190 4.451 4.640 0.001 0.000 0.230 233 D C 1.119 177.377 176.300 -0.071 0.000 1.184 233 D CA 1.077 55.044 54.000 -0.055 0.000 0.628 233 D CB -0.958 39.774 40.800 -0.114 0.000 1.019 233 D HN 0.624 nan 8.370 nan 0.000 0.415 234 A N -0.396 122.383 122.820 -0.068 0.000 1.865 234 A HA -0.221 4.099 4.320 0.001 0.000 0.217 234 A C 2.386 179.927 177.584 -0.072 0.000 1.191 234 A CA 1.939 53.918 52.037 -0.097 0.000 0.623 234 A CB -0.515 18.430 19.000 -0.091 0.000 0.826 234 A HN 0.353 nan 8.150 nan 0.000 0.444 235 S N -0.451 115.222 115.700 -0.045 0.000 2.407 235 S HA -0.161 4.309 4.470 0.001 0.000 0.235 235 S C 1.785 176.371 174.600 -0.025 0.000 1.036 235 S CA 1.984 60.169 58.200 -0.025 0.000 1.013 235 S CB -0.522 62.675 63.200 -0.004 0.000 0.820 235 S HN 0.912 nan 8.310 nan 0.000 0.476 236 T N -1.348 113.179 114.554 -0.044 0.000 3.044 236 T HA 0.242 4.593 4.350 0.001 0.000 0.260 236 T C 0.283 174.953 174.700 -0.050 0.000 1.019 236 T CA -0.351 61.724 62.100 -0.042 0.000 0.921 236 T CB 0.066 68.897 68.868 -0.062 0.000 1.053 236 T HN 0.221 nan 8.240 nan 0.000 0.533 237 Q N 1.283 121.048 119.800 -0.058 0.000 2.314 237 Q HA 0.448 4.789 4.340 0.001 0.000 0.258 237 Q C -0.557 175.431 176.000 -0.020 0.000 0.954 237 Q CA -0.195 55.584 55.803 -0.041 0.000 0.890 237 Q CB 1.381 30.102 28.738 -0.027 0.000 1.210 237 Q HN 0.438 nan 8.270 nan 0.000 0.410 238 L N 4.162 125.375 121.223 -0.016 0.000 2.326 238 L HA 0.302 4.643 4.340 0.001 0.000 0.278 238 L C -2.143 174.729 176.870 0.004 0.000 1.092 238 L CA -2.157 52.675 54.840 -0.013 0.000 0.810 238 L CB 0.747 42.787 42.059 -0.032 0.000 1.153 238 L HN 0.299 nan 8.230 nan 0.000 0.439 239 P HA 0.046 nan 4.420 nan 0.000 0.267 239 P C 0.835 178.137 177.300 0.004 0.000 1.205 239 P CA -0.093 63.017 63.100 0.016 0.000 0.765 239 P CB 0.637 32.341 31.700 0.007 0.000 0.828 240 L N 2.395 123.624 121.223 0.009 0.000 2.064 240 L HA -0.307 4.033 4.340 0.001 0.000 0.216 240 L C 2.246 179.111 176.870 -0.008 0.000 1.077 240 L CA 2.516 57.353 54.840 -0.005 0.000 0.766 240 L CB -0.970 41.082 42.059 -0.011 0.000 0.890 240 L HN 0.470 nan 8.230 nan 0.000 0.435 241 S N -1.506 114.191 115.700 -0.005 0.000 2.507 241 S HA -0.209 4.262 4.470 0.001 0.000 0.235 241 S C 1.741 176.334 174.600 -0.012 0.000 0.988 241 S CA 0.864 59.061 58.200 -0.006 0.000 0.944 241 S CB -0.156 63.042 63.200 -0.003 0.000 0.762 241 S HN 0.515 nan 8.310 nan 0.000 0.526 242 Q N -0.364 119.422 119.800 -0.025 0.000 2.408 242 Q HA 0.266 4.606 4.340 0.001 0.000 0.205 242 Q C 1.453 177.404 176.000 -0.082 0.000 0.919 242 Q CA 0.120 55.889 55.803 -0.055 0.000 0.932 242 Q CB -0.123 28.575 28.738 -0.066 0.000 1.058 242 Q HN 0.427 nan 8.270 nan 0.000 0.517 243 L N 0.970 122.168 121.223 -0.043 0.000 1.989 243 L HA -0.233 4.108 4.340 0.001 0.000 0.211 243 L C 2.373 179.248 176.870 0.009 0.000 1.071 243 L CA 1.719 56.543 54.840 -0.027 0.000 0.749 243 L CB -0.702 41.370 42.059 0.021 0.000 0.890 243 L HN 0.223 nan 8.230 nan 0.000 0.431 244 E N 0.163 120.405 120.200 0.070 0.000 2.065 244 E HA -0.243 4.107 4.350 0.001 0.000 0.201 244 E C 2.173 178.845 176.600 0.121 0.000 1.016 244 E CA 1.769 58.273 56.400 0.173 0.000 0.818 244 E CB -0.568 29.210 29.700 0.130 0.000 0.749 244 E HN 0.470 nan 8.360 nan 0.000 0.453 245 G N 1.101 109.914 108.800 0.021 0.000 2.440 245 G HA2 -0.222 3.738 3.960 0.001 0.000 0.218 245 G HA3 -0.222 3.738 3.960 0.001 0.000 0.218 245 G C 1.890 176.717 174.900 -0.122 0.000 1.154 245 G CA 0.976 46.067 45.100 -0.015 0.000 0.767 245 G HN 0.323 nan 8.290 nan 0.000 0.552 246 I N 0.807 121.203 120.570 -0.289 0.000 2.315 246 I HA -0.103 4.068 4.170 0.001 0.000 0.248 246 I C 2.475 178.458 176.117 -0.222 0.000 1.117 246 I CA 0.347 61.376 61.300 -0.451 0.000 1.404 246 I CB -0.120 37.552 38.000 -0.547 0.000 1.071 246 I HN 0.078 nan 8.210 nan 0.000 0.419 247 I N 0.770 121.218 120.570 -0.204 0.000 2.179 247 I HA -0.270 3.901 4.170 0.001 0.000 0.242 247 I C 2.595 178.465 176.117 -0.412 0.000 1.088 247 I CA 1.573 62.650 61.300 -0.372 0.000 1.357 247 I CB -1.375 36.244 38.000 -0.635 0.000 1.051 247 I HN 0.271 nan 8.210 nan 0.000 0.409 248 E N 1.633 121.707 120.200 -0.210 0.000 2.058 248 E HA -0.195 4.156 4.350 0.001 0.000 0.194 248 E C 2.188 178.776 176.600 -0.020 0.000 0.997 248 E CA 1.964 58.354 56.400 -0.016 0.000 0.801 248 E CB -0.243 29.564 29.700 0.178 0.000 0.746 248 E HN 0.392 nan 8.360 nan 0.000 0.450 249 A N 0.381 123.214 122.820 0.021 0.000 1.933 249 A HA -0.114 4.207 4.320 0.001 0.000 0.218 249 A C 2.375 179.964 177.584 0.009 0.000 1.175 249 A CA 1.464 53.553 52.037 0.087 0.000 0.628 249 A CB -0.661 18.523 19.000 0.306 0.000 0.814 249 A HN 0.373 nan 8.150 nan 0.000 0.444 250 I N -0.368 120.161 120.570 -0.069 0.000 2.142 250 I HA -0.266 3.905 4.170 0.001 0.000 0.240 250 I C 2.388 178.341 176.117 -0.273 0.000 1.078 250 I CA 1.219 62.408 61.300 -0.186 0.000 1.343 250 I CB -0.419 37.413 38.000 -0.279 0.000 1.046 250 I HN 0.290 nan 8.210 nan 0.000 0.405 251 L N 0.314 121.378 121.223 -0.264 0.000 2.042 251 L HA -0.231 4.109 4.340 0.001 0.000 0.210 251 L C 2.536 179.338 176.870 -0.113 0.000 1.076 251 L CA 1.576 56.291 54.840 -0.208 0.000 0.749 251 L CB -0.645 41.327 42.059 -0.145 0.000 0.893 251 L HN 0.298 nan 8.230 nan 0.000 0.432 252 E N 0.112 120.273 120.200 -0.065 0.000 2.106 252 E HA -0.170 4.180 4.350 0.001 0.000 0.192 252 E C 2.308 178.883 176.600 -0.043 0.000 0.984 252 E CA 1.027 57.409 56.400 -0.031 0.000 0.806 252 E CB -0.012 29.690 29.700 0.002 0.000 0.750 252 E HN 0.508 nan 8.360 nan 0.000 0.458 253 I N 0.734 121.274 120.570 -0.051 0.000 2.439 253 I HA -0.210 3.961 4.170 0.001 0.000 0.251 253 I C 2.707 178.794 176.117 -0.049 0.000 1.139 253 I CA 0.722 61.997 61.300 -0.041 0.000 1.438 253 I CB -0.171 37.809 38.000 -0.034 0.000 1.085 253 I HN 0.026 nan 8.210 nan 0.000 0.427 254 R N 0.800 121.245 120.500 -0.093 0.000 2.092 254 R HA -0.162 4.178 4.340 0.001 0.000 0.231 254 R C 2.209 178.444 176.300 -0.110 0.000 1.119 254 R CA 1.133 57.188 56.100 -0.076 0.000 0.970 254 R CB -0.013 30.179 30.300 -0.181 0.000 0.864 254 R HN 0.247 nan 8.270 nan 0.000 0.440 255 E N 0.330 120.472 120.200 -0.097 0.000 2.023 255 E HA -0.178 4.173 4.350 0.001 0.000 0.196 255 E C 1.780 178.310 176.600 -0.118 0.000 1.003 255 E CA 1.412 57.757 56.400 -0.093 0.000 0.809 255 E CB -0.380 29.285 29.700 -0.058 0.000 0.755 255 E HN 0.168 nan 8.360 nan 0.000 0.449 256 V N 0.336 120.200 119.914 -0.083 0.000 3.141 256 V HA -0.061 4.060 4.120 0.001 0.000 0.265 256 V C 1.810 177.869 176.094 -0.058 0.000 1.126 256 V CA 1.551 63.813 62.300 -0.064 0.000 1.141 256 V CB -0.119 31.697 31.823 -0.011 0.000 0.743 256 V HN 0.319 nan 8.190 nan 0.000 0.492 257 A N -0.344 122.413 122.820 -0.106 0.000 1.973 257 A HA 0.021 4.341 4.320 0.001 0.000 0.210 257 A C 2.422 179.677 177.584 -0.547 0.000 1.200 257 A CA 1.170 53.149 52.037 -0.098 0.000 0.707 257 A CB -0.507 18.515 19.000 0.038 0.000 0.862 257 A HN 0.699 nan 8.150 nan 0.000 0.461 258 S N 1.344 116.528 115.700 -0.861 0.000 2.381 258 S HA -0.356 4.114 4.470 0.001 0.000 0.230 258 S C 1.910 176.056 174.600 -0.756 0.000 1.052 258 S CA 1.954 59.371 58.200 -1.304 0.000 1.068 258 S CB -0.694 62.172 63.200 -0.557 0.000 0.918 258 S HN 0.648 nan 8.310 nan 0.000 0.448 259 K N 0.280 120.355 120.400 -0.542 0.000 2.366 259 K HA -0.187 4.133 4.320 0.001 0.000 0.202 259 K C 0.783 177.045 176.600 -0.563 0.000 1.045 259 K CA 1.567 57.528 56.287 -0.542 0.000 0.934 259 K CB -0.271 31.824 32.500 -0.676 0.000 0.746 259 K HN 0.634 nan 8.250 nan 0.000 0.470 260 Y N -1.072 119.111 120.300 -0.195 0.000 2.481 260 Y HA 0.181 4.732 4.550 0.001 0.000 0.247 260 Y C -0.347 175.594 175.900 0.069 0.000 1.151 260 Y CA -0.921 57.144 58.100 -0.059 0.000 1.238 260 Y CB 0.209 38.646 38.460 -0.038 0.000 1.179 260 Y HN -0.129 nan 8.280 nan 0.000 0.524 261 Y N 1.980 122.338 120.300 0.097 0.000 2.620 261 Y HA 0.138 4.689 4.550 0.001 0.000 0.330 261 Y C 0.776 176.702 175.900 0.045 0.000 1.186 261 Y CA -1.078 57.059 58.100 0.062 0.000 1.467 261 Y CB -0.045 38.440 38.460 0.042 0.000 1.262 261 Y HN 0.075 nan 8.280 nan 0.000 0.550 262 E N 0.965 121.280 120.200 0.191 0.000 2.413 262 E HA 0.107 4.457 4.350 0.001 0.000 0.263 262 E C 0.119 176.765 176.600 0.077 0.000 1.015 262 E CA -0.080 56.381 56.400 0.101 0.000 0.916 262 E CB 0.260 29.993 29.700 0.056 0.000 0.947 262 E HN 0.565 nan 8.360 nan 0.000 0.440 263 T N 0.973 115.559 114.554 0.053 0.000 2.913 263 T HA 0.429 4.780 4.350 0.001 0.000 0.297 263 T C 0.550 175.254 174.700 0.007 0.000 1.029 263 T CA -0.927 61.194 62.100 0.035 0.000 1.104 263 T CB 0.307 69.192 68.868 0.028 0.000 0.964 263 T HN 0.336 nan 8.240 nan 0.000 0.532 264 I N 0.000 120.568 120.570 -0.003 0.000 2.984 264 I HA 0.000 4.170 4.170 0.001 0.000 0.288 264 I CA 0.000 61.283 61.300 -0.029 0.000 1.566 264 I CB 0.000 37.985 38.000 -0.024 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494