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 2b25_1_A DATA FIRST_RESID 6 DATA SEQUENCE RPFQAGELIL AETXXXXTKF KKLFRLNNFG LLNXXXXXVP FGKIVGKFPG DATA SEQUENCE QILRSSFGKQ YMLRRPALED YVVLMKRGTA ITFPKDINMI LSMMDINPGD DATA SEQUENCE TVLEAGSGSG GMSLFLSKAV GSQGRVISFE VRKDHHDLAK KNYKHWRDSW DATA SEQUENCE KLSHVEEWPD NVDFIHKDIS GAXXXXXXXT FDAVALDMLN PHVTLPVFYP DATA SEQUENCE HLKHGGVCAV YVVNITQVIE LLDGIRTCEL ALSCEKISEV IVRDWLVCLX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXVARPVHW QPGHTAFLVK LRKV 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.242 176.300 -0.097 0.000 0.893 6 R CA 0.000 56.107 56.100 0.012 0.000 0.921 6 R CB 0.000 30.194 30.300 -0.177 0.000 0.687 7 P HA 0.578 nan 4.420 nan 0.000 0.276 7 P C -0.603 176.328 177.300 -0.615 0.000 1.261 7 P CA -0.498 61.964 63.100 -1.064 0.000 0.800 7 P CB 0.354 31.399 31.700 -1.091 0.000 1.066 8 F N -0.125 119.579 119.950 -0.409 0.000 2.484 8 F HA 0.237 4.763 4.527 -0.001 0.000 0.360 8 F C 1.289 176.918 175.800 -0.285 0.000 1.101 8 F CA 0.559 58.373 58.000 -0.311 0.000 1.251 8 F CB -0.206 38.626 39.000 -0.279 0.000 1.132 8 F HN 0.205 nan 8.300 nan 0.000 0.570 9 Q N 1.146 120.905 119.800 -0.067 0.000 2.413 9 Q HA 0.722 5.061 4.340 -0.000 0.000 0.276 9 Q C -0.658 175.247 176.000 -0.158 0.000 1.099 9 Q CA -1.387 54.339 55.803 -0.129 0.000 0.814 9 Q CB 2.167 30.822 28.738 -0.140 0.000 1.379 9 Q HN 0.763 nan 8.270 nan 0.000 0.436 10 A N 0.581 123.303 122.820 -0.163 0.000 2.540 10 A HA 0.408 4.728 4.320 -0.000 0.000 0.239 10 A C 1.193 178.678 177.584 -0.165 0.000 1.061 10 A CA 1.124 53.055 52.037 -0.176 0.000 0.758 10 A CB -0.806 18.099 19.000 -0.158 0.000 0.991 10 A HN 1.111 nan 8.150 nan 0.000 0.502 11 G N 1.261 109.952 108.800 -0.181 0.000 2.217 11 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.246 11 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.246 11 G C 0.077 174.851 174.900 -0.210 0.000 0.990 11 G CA 0.373 45.373 45.100 -0.166 0.000 0.627 11 G HN 0.873 nan 8.290 nan 0.000 0.522 12 E N 0.430 120.480 120.200 -0.251 0.000 2.338 12 E HA 0.442 4.792 4.350 -0.000 0.000 0.272 12 E C 0.594 176.973 176.600 -0.369 0.000 1.029 12 E CA -0.486 55.739 56.400 -0.290 0.000 0.872 12 E CB 0.947 30.487 29.700 -0.268 0.000 1.015 12 E HN 0.347 nan 8.360 nan 0.000 0.417 13 L N 4.451 125.468 121.223 -0.344 0.000 2.462 13 L HA 0.103 4.443 4.340 -0.000 0.000 0.272 13 L C -0.027 176.562 176.870 -0.468 0.000 1.166 13 L CA 0.157 54.785 54.840 -0.352 0.000 0.880 13 L CB 0.117 42.051 42.059 -0.207 0.000 1.142 13 L HN 0.321 nan 8.230 nan 0.000 0.473 14 I N 4.199 124.326 120.570 -0.739 0.000 2.785 14 I HA 0.388 4.557 4.170 -0.000 0.000 0.302 14 I C -0.484 175.201 176.117 -0.721 0.000 1.069 14 I CA -0.738 60.027 61.300 -0.891 0.000 1.045 14 I CB 2.069 39.230 38.000 -1.399 0.000 1.236 14 I HN 0.333 nan 8.210 nan 0.000 0.429 15 L N 4.181 125.171 121.223 -0.388 0.000 2.319 15 L HA 0.748 5.088 4.340 -0.000 0.000 0.281 15 L C -0.189 176.689 176.870 0.013 0.000 1.005 15 L CA -0.180 54.589 54.840 -0.119 0.000 0.828 15 L CB 1.236 43.277 42.059 -0.029 0.000 1.227 15 L HN 0.724 nan 8.230 nan 0.000 0.415 16 A N 4.935 127.869 122.820 0.190 0.000 2.304 16 A HA 0.747 5.067 4.320 -0.000 0.000 0.323 16 A C -0.697 177.021 177.584 0.224 0.000 1.195 16 A CA -0.427 51.766 52.037 0.259 0.000 0.826 16 A CB 0.689 19.873 19.000 0.307 0.000 1.184 16 A HN 0.748 nan 8.150 nan 0.000 0.496 17 E N 1.104 121.471 120.200 0.278 0.000 2.331 17 E HA 0.723 5.073 4.350 -0.000 0.000 0.275 17 E C -0.935 175.797 176.600 0.219 0.000 0.895 17 E CA -0.595 55.928 56.400 0.206 0.000 0.753 17 E CB 2.138 31.899 29.700 0.103 0.000 1.216 17 E HN 0.527 nan 8.360 nan 0.000 0.434 24 K N 1.712 122.172 120.400 0.100 0.000 2.110 24 K HA 0.873 5.193 4.320 -0.000 0.000 0.263 24 K C -1.024 175.692 176.600 0.194 0.000 0.975 24 K CA -0.777 55.586 56.287 0.127 0.000 0.895 24 K CB 1.067 33.626 32.500 0.098 0.000 1.060 24 K HN 0.618 nan 8.250 nan 0.000 0.448 25 F N 0.973 120.956 119.950 0.054 0.000 2.422 25 F HA 0.662 5.189 4.527 -0.000 0.000 0.333 25 F C 0.204 176.069 175.800 0.110 0.000 1.095 25 F CA -0.423 57.623 58.000 0.077 0.000 1.038 25 F CB 1.453 40.498 39.000 0.074 0.000 1.156 25 F HN 0.726 nan 8.300 nan 0.000 0.483 26 K N 3.156 123.128 120.400 -0.714 0.000 2.468 26 K HA 0.761 5.081 4.320 -0.000 0.000 0.252 26 K C -1.667 174.493 176.600 -0.734 0.000 0.932 26 K CA -0.970 55.018 56.287 -0.498 0.000 0.794 26 K CB 1.769 34.165 32.500 -0.173 0.000 1.241 26 K HN 0.699 nan 8.250 nan 0.000 0.428 27 K N 1.831 121.995 120.400 -0.393 0.000 2.498 27 K HA 0.792 5.112 4.320 -0.000 0.000 0.254 27 K C -2.006 174.651 176.600 0.095 0.000 0.933 27 K CA -0.707 55.473 56.287 -0.179 0.000 0.806 27 K CB 1.403 33.860 32.500 -0.072 0.000 1.301 27 K HN 1.050 nan 8.250 nan 0.000 0.432 28 L N 5.134 126.429 121.223 0.120 0.000 2.322 28 L HA 0.902 5.242 4.340 -0.000 0.000 0.281 28 L C -1.017 175.994 176.870 0.234 0.000 1.014 28 L CA -0.267 54.643 54.840 0.116 0.000 0.815 28 L CB 0.892 42.991 42.059 0.067 0.000 1.247 28 L HN 0.808 nan 8.230 nan 0.000 0.421 29 F N 1.677 121.594 119.950 -0.056 0.000 2.641 29 F HA 0.602 5.129 4.527 -0.000 0.000 0.308 29 F C -0.641 175.073 175.800 -0.143 0.000 1.105 29 F CA -1.263 56.700 58.000 -0.063 0.000 0.964 29 F CB 1.163 40.152 39.000 -0.018 0.000 1.294 29 F HN 0.413 nan 8.300 nan 0.000 0.442 30 R N 2.570 123.052 120.500 -0.030 0.000 2.296 30 R HA 0.433 4.773 4.340 -0.000 0.000 0.323 30 R C -0.876 175.289 176.300 -0.224 0.000 1.067 30 R CA -0.639 55.363 56.100 -0.164 0.000 0.946 30 R CB 0.556 30.803 30.300 -0.088 0.000 0.991 30 R HN 0.780 nan 8.270 nan 0.000 0.448 31 L N 4.459 125.397 121.223 -0.475 0.000 2.360 31 L HA 0.249 4.589 4.340 -0.000 0.000 0.276 31 L C -0.750 175.867 176.870 -0.422 0.000 1.121 31 L CA 0.489 54.920 54.840 -0.682 0.000 0.845 31 L CB 0.757 42.427 42.059 -0.647 0.000 1.143 31 L HN 0.666 nan 8.230 nan 0.000 0.452 32 N N 2.515 121.002 118.700 -0.355 0.000 2.525 32 N HA 0.385 5.124 4.740 -0.000 0.000 0.288 32 N C 0.559 176.031 175.510 -0.064 0.000 1.242 32 N CA -0.712 52.330 53.050 -0.013 0.000 0.905 32 N CB 0.844 39.491 38.487 0.266 0.000 1.258 32 N HN 0.588 nan 8.380 nan 0.000 0.551 33 N N -0.292 118.263 118.700 -0.242 0.000 2.309 33 N HA -0.006 4.734 4.740 -0.000 0.000 0.182 33 N C -0.830 174.192 175.510 -0.812 0.000 1.018 33 N CA 1.188 53.866 53.050 -0.619 0.000 0.876 33 N CB 0.061 37.984 38.487 -0.939 0.000 0.972 33 N HN 0.323 nan 8.380 nan 0.000 0.434 34 F N -0.863 119.200 119.950 0.189 0.000 2.569 34 F HA 0.651 5.178 4.527 -0.000 0.000 0.312 34 F C 0.741 176.541 175.800 -0.000 0.000 1.109 34 F CA -0.820 57.241 58.000 0.101 0.000 0.919 34 F CB 2.101 41.113 39.000 0.019 0.000 1.211 34 F HN -0.031 nan 8.300 nan 0.000 0.446 35 G N 1.185 109.891 108.800 -0.156 0.000 2.340 35 G HA2 0.379 4.339 3.960 -0.000 0.000 0.282 35 G HA3 0.379 4.339 3.960 -0.000 0.000 0.282 35 G C -2.564 171.612 174.900 -1.207 0.000 1.312 35 G CA -1.099 43.483 45.100 -0.862 0.000 0.942 35 G HN 0.661 nan 8.290 nan 0.000 0.495 36 L N -0.088 120.287 121.223 -1.413 0.000 2.464 36 L HA 0.553 4.892 4.340 -0.000 0.000 0.266 36 L C -0.380 176.158 176.870 -0.554 0.000 0.965 36 L CA -0.864 53.527 54.840 -0.748 0.000 0.833 36 L CB 2.077 43.893 42.059 -0.405 0.000 1.296 36 L HN 0.749 nan 8.230 nan 0.000 0.405 37 L N 4.266 125.336 121.223 -0.256 0.000 2.500 37 L HA 0.367 4.706 4.340 -0.000 0.000 0.272 37 L C -0.395 176.258 176.870 -0.361 0.000 1.149 37 L CA 1.046 55.623 54.840 -0.439 0.000 0.897 37 L CB -0.244 41.441 42.059 -0.623 0.000 1.178 37 L HN 0.637 nan 8.230 nan 0.000 0.473 45 P HA 0.270 nan 4.420 nan 0.000 0.276 45 P C 0.769 178.163 177.300 0.157 0.000 1.230 45 P CA -0.045 63.061 63.100 0.010 0.000 0.776 45 P CB 0.631 32.341 31.700 0.017 0.000 0.888 46 F N 2.777 122.697 119.950 -0.050 0.000 2.147 46 F HA -0.157 4.369 4.527 -0.000 0.000 0.301 46 F C 2.544 178.322 175.800 -0.038 0.000 1.084 46 F CA 1.953 59.933 58.000 -0.034 0.000 1.268 46 F CB -2.003 36.980 39.000 -0.029 0.000 1.009 46 F HN 0.420 nan 8.300 nan 0.000 0.486 47 G N -1.111 107.794 108.800 0.175 0.000 2.448 47 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.219 47 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.219 47 G C 1.792 176.725 174.900 0.055 0.000 1.127 47 G CA 0.645 45.793 45.100 0.080 0.000 0.766 47 G HN 0.309 nan 8.290 nan 0.000 0.552 48 K N -0.580 119.861 120.400 0.069 0.000 2.400 48 K HA 0.289 4.609 4.320 -0.000 0.000 0.194 48 K C 2.019 178.656 176.600 0.061 0.000 1.033 48 K CA -0.043 56.276 56.287 0.054 0.000 1.021 48 K CB -0.005 32.527 32.500 0.052 0.000 0.808 48 K HN 0.355 nan 8.250 nan 0.000 0.505 49 I N -0.162 120.448 120.570 0.067 0.000 2.522 49 I HA -0.084 4.085 4.170 -0.000 0.000 0.240 49 I C 0.778 176.954 176.117 0.098 0.000 1.078 49 I CA -0.013 61.333 61.300 0.076 0.000 1.422 49 I CB 0.115 38.120 38.000 0.009 0.000 1.188 49 I HN -0.149 nan 8.210 nan 0.000 0.442 50 V N 2.470 122.390 119.914 0.009 0.000 2.678 50 V HA 0.033 4.152 4.120 -0.000 0.000 0.304 50 V C 1.129 177.188 176.094 -0.058 0.000 1.086 50 V CA 1.414 63.698 62.300 -0.027 0.000 1.246 50 V CB -0.035 31.730 31.823 -0.096 0.000 0.861 50 V HN 0.809 nan 8.190 nan 0.000 0.491 51 G N 3.277 111.993 108.800 -0.139 0.000 2.258 51 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.233 51 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.233 51 G C 0.414 175.039 174.900 -0.458 0.000 1.006 51 G CA 0.307 45.248 45.100 -0.266 0.000 0.620 51 G HN 1.060 nan 8.290 nan 0.000 0.511 52 K N -0.538 119.664 120.400 -0.331 0.000 2.117 52 K HA 0.756 5.075 4.320 -0.000 0.000 0.240 52 K C -0.105 175.853 176.600 -1.070 0.000 1.031 52 K CA -0.249 55.790 56.287 -0.412 0.000 0.909 52 K CB 0.494 32.999 32.500 0.007 0.000 1.097 52 K HN 0.283 nan 8.250 nan 0.000 0.492 53 F N 0.374 120.008 119.950 -0.528 0.000 2.523 53 F HA 0.418 4.944 4.527 -0.001 0.000 0.329 53 F C -1.911 173.627 175.800 -0.436 0.000 1.061 53 F CA -2.643 54.953 58.000 -0.674 0.000 0.967 53 F CB 1.486 40.286 39.000 -0.333 0.000 1.218 53 F HN 0.335 nan 8.300 nan 0.000 0.480 54 P HA 0.125 nan 4.420 nan 0.000 0.264 54 P C 0.464 177.858 177.300 0.157 0.000 1.183 54 P CA 1.181 64.394 63.100 0.188 0.000 0.763 54 P CB 0.367 32.137 31.700 0.118 0.000 0.807 55 G N 1.261 110.174 108.800 0.188 0.000 2.175 55 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.244 55 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.244 55 G C 0.230 175.214 174.900 0.141 0.000 0.982 55 G CA -0.226 44.956 45.100 0.136 0.000 0.641 55 G HN 0.633 nan 8.290 nan 0.000 0.527 56 Q N 0.853 120.763 119.800 0.183 0.000 2.297 56 Q HA 0.592 4.932 4.340 -0.000 0.000 0.267 56 Q C 0.491 176.592 176.000 0.168 0.000 1.006 56 Q CA 0.035 55.941 55.803 0.172 0.000 0.896 56 Q CB 0.207 29.070 28.738 0.208 0.000 1.186 56 Q HN 0.472 nan 8.270 nan 0.000 0.392 57 I N 5.369 126.021 120.570 0.137 0.000 2.396 57 I HA 0.312 4.482 4.170 -0.000 0.000 0.292 57 I C -0.445 175.755 176.117 0.137 0.000 0.999 57 I CA -0.602 60.781 61.300 0.139 0.000 1.310 57 I CB 0.783 38.848 38.000 0.108 0.000 1.404 57 I HN 0.484 nan 8.210 nan 0.000 0.496 58 L N 5.431 126.754 121.223 0.167 0.000 2.438 58 L HA 0.411 4.750 4.340 -0.000 0.000 0.270 58 L C -0.179 176.795 176.870 0.175 0.000 0.972 58 L CA -0.895 54.036 54.840 0.152 0.000 0.831 58 L CB 1.958 44.103 42.059 0.145 0.000 1.273 58 L HN 0.438 nan 8.230 nan 0.000 0.405 59 R N 0.927 121.500 120.500 0.122 0.000 2.522 59 R HA 0.234 4.573 4.340 -0.000 0.000 0.284 59 R C 0.576 176.953 176.300 0.129 0.000 1.032 59 R CA -0.315 55.849 56.100 0.108 0.000 1.049 59 R CB 0.693 31.037 30.300 0.073 0.000 0.956 59 R HN 0.819 nan 8.270 nan 0.000 0.422 60 S N 0.777 116.562 115.700 0.141 0.000 2.655 60 S HA 0.078 4.548 4.470 -0.000 0.000 0.265 60 S C 1.795 176.383 174.600 -0.020 0.000 1.240 60 S CA -0.176 58.092 58.200 0.114 0.000 0.986 60 S CB 1.170 64.480 63.200 0.184 0.000 0.985 60 S HN 0.802 nan 8.310 nan 0.000 0.562 61 S N 0.414 116.009 115.700 -0.175 0.000 2.392 61 S HA -0.171 4.299 4.470 -0.000 0.000 0.232 61 S C 1.226 175.807 174.600 -0.032 0.000 1.041 61 S CA 1.296 59.376 58.200 -0.201 0.000 1.026 61 S CB -1.030 61.926 63.200 -0.407 0.000 0.845 61 S HN 0.675 nan 8.310 nan 0.000 0.465 62 F N 2.140 122.110 119.950 0.033 0.000 2.780 62 F HA 0.423 4.949 4.527 -0.000 0.000 0.299 62 F C 2.167 177.971 175.800 0.007 0.000 1.146 62 F CA -0.727 57.279 58.000 0.010 0.000 1.428 62 F CB -1.054 37.942 39.000 -0.005 0.000 1.115 62 F HN 0.444 nan 8.300 nan 0.000 0.583 63 G N 0.279 109.172 108.800 0.156 0.000 2.141 63 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.242 63 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.242 63 G C 0.492 175.437 174.900 0.075 0.000 0.982 63 G CA 0.314 45.473 45.100 0.098 0.000 0.662 63 G HN 0.278 nan 8.290 nan 0.000 0.527 64 K N -0.980 119.464 120.400 0.073 0.000 2.127 64 K HA 0.700 5.019 4.320 -0.000 0.000 0.240 64 K C 0.298 176.869 176.600 -0.048 0.000 1.024 64 K CA -0.429 55.857 56.287 -0.002 0.000 0.918 64 K CB 1.394 33.876 32.500 -0.030 0.000 1.108 64 K HN 0.424 nan 8.250 nan 0.000 0.485 65 Q N 0.088 119.825 119.800 -0.106 0.000 2.322 65 Q HA 0.435 4.774 4.340 -0.000 0.000 0.265 65 Q C -1.847 174.077 176.000 -0.127 0.000 0.985 65 Q CA -0.226 55.549 55.803 -0.046 0.000 0.849 65 Q CB 0.937 29.673 28.738 -0.003 0.000 1.274 65 Q HN 0.571 nan 8.270 nan 0.000 0.449 66 Y N 2.127 122.477 120.300 0.083 0.000 2.364 66 Y HA 0.479 5.029 4.550 -0.001 0.000 0.340 66 Y C -0.277 175.683 175.900 0.100 0.000 0.975 66 Y CA -0.808 57.352 58.100 0.100 0.000 1.089 66 Y CB 1.796 40.313 38.460 0.095 0.000 1.192 66 Y HN 0.450 nan 8.280 nan 0.000 0.454 67 M N 5.325 125.094 119.600 0.282 0.000 2.268 67 M HA 0.434 4.914 4.480 -0.000 0.000 0.344 67 M C -2.166 174.253 176.300 0.199 0.000 1.106 67 M CA -0.716 54.707 55.300 0.206 0.000 1.010 67 M CB 0.958 33.650 32.600 0.153 0.000 1.649 67 M HN 0.477 nan 8.290 nan 0.000 0.443 68 L N 6.275 127.608 121.223 0.182 0.000 2.313 68 L HA 0.649 4.989 4.340 -0.000 0.000 0.283 68 L C 0.054 177.031 176.870 0.178 0.000 1.013 68 L CA -0.206 54.706 54.840 0.120 0.000 0.816 68 L CB 1.408 43.510 42.059 0.073 0.000 1.236 68 L HN 0.826 nan 8.230 nan 0.000 0.419 69 R N 1.987 122.526 120.500 0.065 0.000 2.781 69 R HA 0.670 5.009 4.340 -0.000 0.000 0.268 69 R C -0.983 175.321 176.300 0.006 0.000 1.047 69 R CA -1.091 55.097 56.100 0.148 0.000 0.925 69 R CB 1.739 32.124 30.300 0.142 0.000 1.246 69 R HN 0.368 nan 8.270 nan 0.000 0.456 70 R N 1.005 121.553 120.500 0.079 0.000 2.404 70 R HA 0.363 4.703 4.340 -0.000 0.000 0.291 70 R C -2.135 174.204 176.300 0.065 0.000 1.025 70 R CA -1.832 54.271 56.100 0.005 0.000 0.991 70 R CB 1.110 31.416 30.300 0.009 0.000 1.053 70 R HN 0.467 nan 8.270 nan 0.000 0.479 71 P HA 0.052 nan 4.420 nan 0.000 0.271 71 P C -0.861 176.653 177.300 0.357 0.000 1.216 71 P CA -0.065 63.157 63.100 0.202 0.000 0.771 71 P CB 0.993 32.852 31.700 0.265 0.000 0.864 72 A N 2.992 125.985 122.820 0.289 0.000 2.272 72 A HA 0.190 4.510 4.320 -0.000 0.000 0.275 72 A C 1.386 179.041 177.584 0.119 0.000 1.096 72 A CA -0.469 51.747 52.037 0.298 0.000 0.822 72 A CB -0.192 18.934 19.000 0.210 0.000 1.088 72 A HN 0.477 nan 8.150 nan 0.000 0.495 73 L N -0.042 121.092 121.223 -0.149 0.000 2.081 73 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 73 L C 2.204 178.989 176.870 -0.142 0.000 1.080 73 L CA 2.157 56.647 54.840 -0.584 0.000 0.754 73 L CB -1.189 40.248 42.059 -1.038 0.000 0.893 73 L HN 0.894 nan 8.230 nan 0.000 0.433 74 E N -0.350 119.925 120.200 0.125 0.000 2.038 74 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 74 E C 1.945 178.632 176.600 0.146 0.000 1.000 74 E CA 1.686 58.236 56.400 0.251 0.000 0.803 74 E CB -0.244 29.590 29.700 0.224 0.000 0.750 74 E HN 0.531 nan 8.360 nan 0.000 0.448 75 D N -0.617 119.858 120.400 0.126 0.000 2.097 75 D HA -0.185 4.454 4.640 -0.000 0.000 0.195 75 D C 1.940 178.301 176.300 0.101 0.000 0.989 75 D CA 0.985 55.049 54.000 0.108 0.000 0.827 75 D CB -0.477 40.399 40.800 0.127 0.000 0.966 75 D HN 0.189 nan 8.370 nan 0.000 0.456 76 Y N 2.485 122.767 120.300 -0.030 0.000 2.081 76 Y HA -0.261 4.289 4.550 -0.001 0.000 0.280 76 Y C 2.411 178.258 175.900 -0.088 0.000 1.163 76 Y CA 1.714 59.779 58.100 -0.058 0.000 1.135 76 Y CB -0.594 37.759 38.460 -0.179 0.000 0.970 76 Y HN -0.087 nan 8.280 nan 0.000 0.498 77 V N -0.857 118.999 119.914 -0.096 0.000 2.913 77 V HA -0.124 3.995 4.120 -0.000 0.000 0.260 77 V C 1.911 177.876 176.094 -0.215 0.000 1.098 77 V CA 1.595 63.786 62.300 -0.180 0.000 1.121 77 V CB -1.471 30.344 31.823 -0.014 0.000 0.714 77 V HN 0.380 nan 8.190 nan 0.000 0.487 78 V N -2.425 117.389 119.914 -0.167 0.000 3.052 78 V HA 0.229 4.349 4.120 -0.000 0.000 0.254 78 V C 2.029 178.021 176.094 -0.170 0.000 1.100 78 V CA 1.323 63.500 62.300 -0.206 0.000 1.112 78 V CB -0.367 31.360 31.823 -0.161 0.000 0.738 78 V HN 0.446 nan 8.190 nan 0.000 0.469 79 L N 0.392 121.521 121.223 -0.156 0.000 2.537 79 L HA 0.353 4.692 4.340 -0.000 0.000 0.224 79 L C 1.603 178.368 176.870 -0.175 0.000 1.065 79 L CA 0.313 55.077 54.840 -0.127 0.000 0.860 79 L CB -0.096 41.923 42.059 -0.066 0.000 1.086 79 L HN 0.375 nan 8.230 nan 0.000 0.482 80 M N -0.114 119.286 119.600 -0.334 0.000 2.228 80 M HA 0.080 4.560 4.480 -0.000 0.000 0.303 80 M C 0.185 176.345 176.300 -0.232 0.000 1.099 80 M CA 0.121 55.180 55.300 -0.401 0.000 1.171 80 M CB 0.047 32.135 32.600 -0.854 0.000 1.412 80 M HN -0.278 nan 8.290 nan 0.000 0.447 81 K N 1.752 122.061 120.400 -0.153 0.000 2.412 81 K HA 0.293 4.613 4.320 -0.000 0.000 0.281 81 K C -0.272 176.256 176.600 -0.120 0.000 1.027 81 K CA 0.005 56.236 56.287 -0.093 0.000 0.989 81 K CB 0.227 32.705 32.500 -0.037 0.000 0.935 81 K HN 0.739 nan 8.250 nan 0.000 0.475 82 R N -0.082 120.355 120.500 -0.105 0.000 2.740 82 R HA 0.494 4.834 4.340 -0.000 0.000 0.282 82 R C 1.062 177.310 176.300 -0.087 0.000 0.969 82 R CA -0.453 55.573 56.100 -0.123 0.000 0.918 82 R CB 2.100 32.310 30.300 -0.150 0.000 1.175 82 R HN 0.798 nan 8.270 nan 0.000 0.464 83 G N 0.187 108.914 108.800 -0.122 0.000 3.324 83 G HA2 0.085 4.045 3.960 -0.000 0.000 0.251 83 G HA3 0.085 4.045 3.960 -0.000 0.000 0.251 83 G C -0.148 174.628 174.900 -0.206 0.000 1.072 83 G CA 0.093 45.151 45.100 -0.070 0.000 0.787 83 G HN 0.577 nan 8.290 nan 0.000 0.537 84 T N -2.738 111.675 114.554 -0.235 0.000 2.864 84 T HA 0.710 5.060 4.350 -0.000 0.000 0.299 84 T C -0.059 174.558 174.700 -0.139 0.000 1.166 84 T CA -0.281 61.691 62.100 -0.214 0.000 1.007 84 T CB 1.843 70.534 68.868 -0.295 0.000 1.219 84 T HN 0.496 nan 8.240 nan 0.000 0.506 85 A N 1.682 124.449 122.820 -0.088 0.000 2.531 85 A HA 0.458 4.778 4.320 -0.000 0.000 0.236 85 A C 0.684 178.191 177.584 -0.128 0.000 1.062 85 A CA -0.482 51.518 52.037 -0.061 0.000 0.760 85 A CB -0.771 18.235 19.000 0.010 0.000 0.995 85 A HN 0.847 nan 8.150 nan 0.000 0.501 86 I N 1.590 122.050 120.570 -0.184 0.000 2.919 86 I HA -0.058 4.112 4.170 -0.000 0.000 0.303 86 I C 0.481 176.404 176.117 -0.324 0.000 1.221 86 I CA 0.931 62.002 61.300 -0.382 0.000 1.444 86 I CB 0.193 37.747 38.000 -0.743 0.000 1.331 86 I HN 0.588 nan 8.210 nan 0.000 0.572 87 T N 7.302 121.648 114.554 -0.346 0.000 2.801 87 T HA 0.377 4.727 4.350 -0.000 0.000 0.306 87 T C -0.201 174.365 174.700 -0.223 0.000 1.020 87 T CA -0.373 61.571 62.100 -0.261 0.000 0.948 87 T CB -0.063 68.588 68.868 -0.362 0.000 0.962 87 T HN 0.107 nan 8.240 nan 0.000 0.465 88 F N 4.387 124.295 119.950 -0.070 0.000 2.471 88 F HA 0.242 4.768 4.527 -0.001 0.000 0.353 88 F C -1.013 174.720 175.800 -0.111 0.000 1.113 88 F CA -2.066 55.897 58.000 -0.063 0.000 1.262 88 F CB 0.767 39.746 39.000 -0.035 0.000 1.146 88 F HN 0.391 nan 8.300 nan 0.000 0.578 89 P HA -0.230 nan 4.420 nan 0.000 0.218 89 P C 1.136 178.392 177.300 -0.074 0.000 1.146 89 P CA 1.732 64.765 63.100 -0.111 0.000 0.813 89 P CB -0.087 31.633 31.700 0.033 0.000 0.778 90 K N -0.645 119.781 120.400 0.042 0.000 2.148 90 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 90 K C 1.291 177.884 176.600 -0.010 0.000 1.050 90 K CA 1.491 57.784 56.287 0.011 0.000 0.942 90 K CB -0.636 31.870 32.500 0.009 0.000 0.724 90 K HN 0.002 nan 8.250 nan 0.000 0.446 91 D N 1.234 121.647 120.400 0.022 0.000 2.162 91 D HA 0.012 4.652 4.640 -0.000 0.000 0.205 91 D C 2.108 178.396 176.300 -0.019 0.000 0.964 91 D CA 0.857 54.883 54.000 0.044 0.000 0.847 91 D CB -0.068 40.849 40.800 0.195 0.000 0.988 91 D HN 0.229 nan 8.370 nan 0.000 0.480 92 I N 1.499 121.985 120.570 -0.139 0.000 2.179 92 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 92 I C 1.941 177.895 176.117 -0.272 0.000 1.088 92 I CA 0.846 61.972 61.300 -0.289 0.000 1.357 92 I CB -0.236 37.379 38.000 -0.642 0.000 1.051 92 I HN -0.064 nan 8.210 nan 0.000 0.409 93 N N 0.497 119.029 118.700 -0.280 0.000 2.205 93 N HA -0.227 4.513 4.740 -0.000 0.000 0.186 93 N C 1.745 177.223 175.510 -0.053 0.000 1.015 93 N CA 1.396 54.362 53.050 -0.139 0.000 0.862 93 N CB -0.346 38.095 38.487 -0.077 0.000 0.986 93 N HN 0.292 nan 8.380 nan 0.000 0.429 94 M N 0.786 120.362 119.600 -0.040 0.000 2.123 94 M HA 0.021 4.501 4.480 -0.000 0.000 0.263 94 M C 1.655 177.956 176.300 0.002 0.000 1.069 94 M CA 1.069 56.365 55.300 -0.007 0.000 1.133 94 M CB -0.369 32.232 32.600 0.003 0.000 1.356 94 M HN -0.075 nan 8.290 nan 0.000 0.415 95 I N 0.320 120.890 120.570 -0.001 0.000 2.151 95 I HA -0.327 3.842 4.170 -0.000 0.000 0.243 95 I C 2.391 178.510 176.117 0.003 0.000 1.080 95 I CA 1.629 62.936 61.300 0.011 0.000 1.339 95 I CB -1.498 36.510 38.000 0.013 0.000 1.039 95 I HN 0.383 nan 8.210 nan 0.000 0.409 96 L N -0.131 121.086 121.223 -0.010 0.000 2.017 96 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 96 L C 2.777 179.658 176.870 0.018 0.000 1.073 96 L CA 1.681 56.527 54.840 0.009 0.000 0.745 96 L CB -0.791 41.282 42.059 0.022 0.000 0.894 96 L HN 0.259 nan 8.230 nan 0.000 0.432 97 S N -0.034 115.676 115.700 0.016 0.000 2.370 97 S HA -0.237 4.233 4.470 -0.000 0.000 0.226 97 S C 2.104 176.718 174.600 0.023 0.000 1.033 97 S CA 1.439 59.652 58.200 0.022 0.000 1.011 97 S CB -0.169 63.043 63.200 0.020 0.000 0.852 97 S HN 0.266 nan 8.310 nan 0.000 0.457 98 M N 0.158 119.772 119.600 0.023 0.000 2.108 98 M HA -0.113 4.367 4.480 -0.000 0.000 0.261 98 M C 2.359 178.676 176.300 0.029 0.000 1.066 98 M CA 1.781 57.098 55.300 0.029 0.000 1.107 98 M CB -0.406 32.213 32.600 0.032 0.000 1.356 98 M HN 0.406 nan 8.290 nan 0.000 0.406 99 M N -0.539 119.076 119.600 0.025 0.000 2.394 99 M HA -0.103 4.376 4.480 -0.000 0.000 0.264 99 M C -0.008 176.308 176.300 0.026 0.000 1.073 99 M CA 0.578 55.892 55.300 0.023 0.000 1.111 99 M CB -0.333 32.276 32.600 0.013 0.000 1.401 99 M HN 0.142 nan 8.290 nan 0.000 0.448 100 D N 1.959 122.375 120.400 0.026 0.000 3.205 100 D HA -0.176 4.464 4.640 -0.000 0.000 0.227 100 D C -1.080 175.235 176.300 0.024 0.000 1.171 100 D CA 0.536 54.552 54.000 0.026 0.000 0.929 100 D CB -0.706 40.111 40.800 0.027 0.000 0.900 100 D HN 0.296 nan 8.370 nan 0.000 0.404 101 I N 1.955 122.538 120.570 0.023 0.000 2.392 101 I HA 0.349 4.519 4.170 -0.000 0.000 0.295 101 I C 0.749 176.875 176.117 0.014 0.000 0.985 101 I CA -0.760 60.552 61.300 0.020 0.000 1.221 101 I CB 1.532 39.544 38.000 0.020 0.000 1.366 101 I HN 0.133 nan 8.210 nan 0.000 0.467 102 N N 6.079 124.785 118.700 0.009 0.000 2.292 102 N HA 0.458 5.198 4.740 -0.000 0.000 0.303 102 N C -2.750 172.754 175.510 -0.009 0.000 1.140 102 N CA -1.426 51.625 53.050 0.001 0.000 0.788 102 N CB 1.589 40.078 38.487 0.004 0.000 1.361 102 N HN 0.255 nan 8.380 nan 0.000 0.489 103 P HA 0.083 nan 4.420 nan 0.000 0.262 103 P C 0.641 177.925 177.300 -0.026 0.000 1.182 103 P CA 0.848 63.927 63.100 -0.035 0.000 0.761 103 P CB 0.481 32.155 31.700 -0.043 0.000 0.795 104 G N 1.709 110.492 108.800 -0.029 0.000 2.213 104 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.226 104 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.226 104 G C 0.178 175.072 174.900 -0.011 0.000 0.992 104 G CA -0.327 44.761 45.100 -0.021 0.000 0.632 104 G HN 0.484 nan 8.290 nan 0.000 0.511 105 D N 0.852 121.250 120.400 -0.004 0.000 2.363 105 D HA 0.526 5.166 4.640 -0.000 0.000 0.240 105 D C 0.364 176.679 176.300 0.024 0.000 1.236 105 D CA 0.934 54.942 54.000 0.013 0.000 0.927 105 D CB 0.713 41.526 40.800 0.020 0.000 1.150 105 D HN 0.098 nan 8.370 nan 0.000 0.458 106 T N 0.315 114.902 114.554 0.055 0.000 2.847 106 T HA 0.483 4.833 4.350 -0.000 0.000 0.291 106 T C -0.476 174.354 174.700 0.217 0.000 0.998 106 T CA -0.754 61.405 62.100 0.098 0.000 0.967 106 T CB 0.934 69.836 68.868 0.057 0.000 0.954 106 T HN 0.236 nan 8.240 nan 0.000 0.441 107 V N 2.424 122.442 119.914 0.173 0.000 2.680 107 V HA 0.896 5.015 4.120 -0.000 0.000 0.309 107 V C -0.778 175.291 176.094 -0.041 0.000 1.052 107 V CA -1.177 61.176 62.300 0.088 0.000 0.908 107 V CB 1.721 33.543 31.823 -0.001 0.000 1.001 107 V HN 0.690 nan 8.190 nan 0.000 0.431 108 L N 2.897 123.888 121.223 -0.387 0.000 2.334 108 L HA 0.764 5.104 4.340 -0.000 0.000 0.275 108 L C -0.225 176.437 176.870 -0.346 0.000 1.036 108 L CA 0.197 54.688 54.840 -0.581 0.000 0.807 108 L CB 1.414 42.654 42.059 -1.365 0.000 1.231 108 L HN 1.074 nan 8.230 nan 0.000 0.438 109 E N 3.193 123.270 120.200 -0.205 0.000 2.314 109 E HA 0.780 5.130 4.350 -0.000 0.000 0.272 109 E C -2.011 174.562 176.600 -0.046 0.000 0.884 109 E CA -0.940 55.379 56.400 -0.136 0.000 0.753 109 E CB 1.968 31.610 29.700 -0.097 0.000 1.213 109 E HN 0.880 nan 8.360 nan 0.000 0.432 110 A N 1.973 124.760 122.820 -0.056 0.000 2.427 110 A HA 0.705 5.025 4.320 -0.000 0.000 0.298 110 A C -0.014 177.576 177.584 0.010 0.000 1.036 110 A CA -0.065 51.984 52.037 0.019 0.000 0.701 110 A CB 1.481 20.463 19.000 -0.031 0.000 1.250 110 A HN 1.070 nan 8.150 nan 0.000 0.412 111 G N 1.548 110.380 108.800 0.054 0.000 2.638 111 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.269 111 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.269 111 G C 0.732 175.648 174.900 0.027 0.000 1.141 111 G CA 0.403 45.522 45.100 0.031 0.000 1.081 111 G HN 1.175 nan 8.290 nan 0.000 0.527 112 S N -0.477 115.277 115.700 0.091 0.000 2.374 112 S HA 0.142 4.611 4.470 -0.000 0.000 0.227 112 S C 2.757 177.382 174.600 0.042 0.000 1.037 112 S CA 2.189 60.463 58.200 0.123 0.000 1.024 112 S CB -0.523 62.821 63.200 0.241 0.000 0.861 112 S HN 2.474 nan 8.310 nan 0.000 0.456 113 G N 0.764 109.565 108.800 0.001 0.000 2.602 113 G HA2 -0.351 3.608 3.960 -0.000 0.000 0.310 113 G HA3 -0.351 3.608 3.960 -0.000 0.000 0.310 113 G C 0.864 175.659 174.900 -0.175 0.000 1.183 113 G CA 0.656 45.671 45.100 -0.142 0.000 0.979 113 G HN 0.596 nan 8.290 nan 0.000 0.545 114 S N 1.473 117.063 115.700 -0.184 0.000 2.577 114 S HA 0.430 4.900 4.470 -0.000 0.000 0.219 114 S C 1.753 176.286 174.600 -0.111 0.000 0.962 114 S CA 1.306 59.410 58.200 -0.161 0.000 0.921 114 S CB 0.490 63.578 63.200 -0.185 0.000 0.789 114 S HN 2.458 nan 8.310 nan 0.000 0.497 115 G N 1.162 109.937 108.800 -0.042 0.000 2.176 115 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.253 115 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.253 115 G C 0.890 175.829 174.900 0.066 0.000 0.979 115 G CA 0.258 45.394 45.100 0.060 0.000 0.641 115 G HN 0.605 nan 8.290 nan 0.000 0.530 116 G N 0.539 109.334 108.800 -0.009 0.000 2.484 116 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.215 116 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.215 116 G C 1.696 176.678 174.900 0.136 0.000 1.219 116 G CA 2.152 47.262 45.100 0.017 0.000 0.791 116 G HN 1.010 nan 8.290 nan 0.000 0.550 117 M N 1.144 120.781 119.600 0.061 0.000 2.159 117 M HA 0.010 4.490 4.480 -0.000 0.000 0.263 117 M C 2.580 178.962 176.300 0.136 0.000 1.063 117 M CA 2.029 57.380 55.300 0.084 0.000 1.110 117 M CB -0.353 32.218 32.600 -0.048 0.000 1.374 117 M HN 0.139 nan 8.290 nan 0.000 0.411 118 S N 0.920 116.682 115.700 0.103 0.000 2.380 118 S HA -0.237 4.233 4.470 -0.000 0.000 0.229 118 S C 1.802 176.492 174.600 0.149 0.000 1.050 118 S CA 2.123 60.386 58.200 0.104 0.000 1.100 118 S CB -0.875 62.465 63.200 0.233 0.000 0.984 118 S HN 0.627 nan 8.310 nan 0.000 0.434 119 L N -0.520 120.803 121.223 0.167 0.000 2.127 119 L HA -0.127 4.213 4.340 -0.000 0.000 0.211 119 L C 2.187 179.068 176.870 0.019 0.000 1.089 119 L CA 1.251 56.129 54.840 0.064 0.000 0.757 119 L CB -0.457 41.462 42.059 -0.233 0.000 0.899 119 L HN 0.255 nan 8.230 nan 0.000 0.434 120 F N -0.429 119.522 119.950 0.002 0.000 2.163 120 F HA -0.180 4.346 4.527 -0.001 0.000 0.297 120 F C 2.276 178.090 175.800 0.024 0.000 1.094 120 F CA 1.113 59.118 58.000 0.009 0.000 1.290 120 F CB -0.259 38.730 39.000 -0.020 0.000 1.017 120 F HN -0.089 nan 8.300 nan 0.000 0.483 121 L N -1.047 120.291 121.223 0.192 0.000 2.012 121 L HA -0.285 4.054 4.340 -0.000 0.000 0.210 121 L C 2.712 179.619 176.870 0.061 0.000 1.073 121 L CA 1.659 56.553 54.840 0.089 0.000 0.748 121 L CB -1.026 41.051 42.059 0.031 0.000 0.891 121 L HN 0.176 nan 8.230 nan 0.000 0.431 122 S N 0.003 115.763 115.700 0.099 0.000 2.359 122 S HA -0.310 4.160 4.470 -0.000 0.000 0.223 122 S C 2.133 176.732 174.600 -0.001 0.000 1.039 122 S CA 2.026 60.302 58.200 0.127 0.000 1.042 122 S CB -0.201 63.229 63.200 0.383 0.000 0.915 122 S HN 0.310 nan 8.310 nan 0.000 0.439 123 K N 0.327 120.748 120.400 0.035 0.000 2.057 123 K HA -0.062 4.258 4.320 -0.000 0.000 0.207 123 K C 2.220 178.726 176.600 -0.157 0.000 1.049 123 K CA 1.255 57.415 56.287 -0.211 0.000 0.931 123 K CB -0.520 31.933 32.500 -0.078 0.000 0.714 123 K HN 0.457 nan 8.250 nan 0.000 0.440 124 A N 0.733 123.532 122.820 -0.035 0.000 1.969 124 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 124 A C 2.102 179.661 177.584 -0.043 0.000 1.169 124 A CA 1.588 53.615 52.037 -0.016 0.000 0.635 124 A CB -0.498 18.525 19.000 0.039 0.000 0.810 124 A HN 0.296 nan 8.150 nan 0.000 0.445 125 V N -3.229 116.655 119.914 -0.049 0.000 3.129 125 V HA 0.445 4.565 4.120 -0.000 0.000 0.259 125 V C 1.378 177.421 176.094 -0.085 0.000 1.116 125 V CA 0.582 62.853 62.300 -0.049 0.000 1.127 125 V CB -1.612 30.194 31.823 -0.028 0.000 0.742 125 V HN 1.661 nan 8.190 nan 0.000 0.474 126 G N 1.126 109.838 108.800 -0.147 0.000 2.698 126 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.233 126 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.233 126 G C 0.714 175.513 174.900 -0.169 0.000 1.352 126 G CA 0.886 45.872 45.100 -0.191 0.000 0.879 126 G HN 1.328 nan 8.290 nan 0.000 0.567 127 S N -1.295 114.313 115.700 -0.153 0.000 2.357 127 S HA -0.071 4.398 4.470 -0.000 0.000 0.221 127 S C 1.798 176.358 174.600 -0.068 0.000 1.031 127 S CA 1.933 60.065 58.200 -0.114 0.000 0.982 127 S CB -0.162 62.980 63.200 -0.097 0.000 0.853 127 S HN 0.702 nan 8.310 nan 0.000 0.458 128 Q N 1.757 121.523 119.800 -0.058 0.000 2.482 128 Q HA 0.349 4.689 4.340 -0.000 0.000 0.209 128 Q C 0.928 176.908 176.000 -0.034 0.000 0.961 128 Q CA 0.473 56.253 55.803 -0.038 0.000 0.945 128 Q CB -0.603 28.116 28.738 -0.032 0.000 1.012 128 Q HN 0.649 nan 8.270 nan 0.000 0.515 129 G N 0.106 108.881 108.800 -0.042 0.000 2.552 129 G HA2 0.663 4.622 3.960 -0.000 0.000 0.318 129 G HA3 0.663 4.622 3.960 -0.000 0.000 0.318 129 G C -0.865 174.020 174.900 -0.024 0.000 1.240 129 G CA -0.578 44.503 45.100 -0.030 0.000 1.002 129 G HN 0.089 nan 8.290 nan 0.000 0.493 130 R N -1.359 119.134 120.500 -0.011 0.000 2.604 130 R HA 0.530 4.870 4.340 -0.000 0.000 0.270 130 R C -2.013 174.285 176.300 -0.002 0.000 1.052 130 R CA -0.497 55.596 56.100 -0.010 0.000 0.902 130 R CB 2.421 32.717 30.300 -0.006 0.000 1.233 130 R HN 0.392 nan 8.270 nan 0.000 0.455 131 V N 5.161 125.048 119.914 -0.044 0.000 2.483 131 V HA 0.466 4.585 4.120 -0.000 0.000 0.297 131 V C -0.621 175.392 176.094 -0.134 0.000 1.027 131 V CA -0.730 61.524 62.300 -0.076 0.000 0.855 131 V CB 1.687 33.435 31.823 -0.125 0.000 0.995 131 V HN 0.575 nan 8.190 nan 0.000 0.424 132 I N 3.957 124.491 120.570 -0.059 0.000 2.330 132 I HA 0.490 4.660 4.170 -0.000 0.000 0.289 132 I C 0.305 176.342 176.117 -0.134 0.000 1.001 132 I CA 0.359 61.603 61.300 -0.092 0.000 1.193 132 I CB 1.778 39.846 38.000 0.113 0.000 1.345 132 I HN 0.596 nan 8.210 nan 0.000 0.461 133 S N 6.724 122.255 115.700 -0.283 0.000 2.519 133 S HA 0.679 5.148 4.470 -0.000 0.000 0.309 133 S C -0.931 173.583 174.600 -0.144 0.000 1.100 133 S CA -0.416 57.676 58.200 -0.179 0.000 1.059 133 S CB 0.427 63.438 63.200 -0.314 0.000 1.008 133 S HN 0.274 nan 8.310 nan 0.000 0.478 134 F N 2.716 122.656 119.950 -0.016 0.000 2.443 134 F HA 0.614 5.141 4.527 -0.001 0.000 0.335 134 F C 0.348 176.203 175.800 0.090 0.000 1.104 134 F CA -0.482 57.541 58.000 0.039 0.000 1.013 134 F CB 1.826 40.822 39.000 -0.006 0.000 1.136 134 F HN 0.555 nan 8.300 nan 0.000 0.470 135 E N 2.345 122.723 120.200 0.297 0.000 2.317 135 E HA 0.242 4.592 4.350 -0.000 0.000 0.270 135 E C -0.344 176.419 176.600 0.272 0.000 0.899 135 E CA -0.380 56.181 56.400 0.269 0.000 0.814 135 E CB 1.692 31.573 29.700 0.302 0.000 1.296 135 E HN 0.372 nan 8.360 nan 0.000 0.404 136 V N 5.153 125.201 119.914 0.223 0.000 2.358 136 V HA 0.042 4.161 4.120 -0.000 0.000 0.246 136 V C 0.448 176.686 176.094 0.240 0.000 1.047 136 V CA 1.502 63.922 62.300 0.201 0.000 1.035 136 V CB -0.048 31.848 31.823 0.121 0.000 0.658 136 V HN 0.537 nan 8.190 nan 0.000 0.452 137 R N 0.088 120.671 120.500 0.139 0.000 2.297 137 R HA 0.412 4.752 4.340 -0.000 0.000 0.308 137 R C 1.404 177.616 176.300 -0.146 0.000 1.029 137 R CA 0.371 56.470 56.100 -0.001 0.000 0.929 137 R CB 0.957 31.160 30.300 -0.162 0.000 1.046 137 R HN 0.299 nan 8.270 nan 0.000 0.461 138 K N 2.993 123.206 120.400 -0.312 0.000 2.044 138 K HA -0.218 4.102 4.320 -0.000 0.000 0.210 138 K C 1.450 177.922 176.600 -0.213 0.000 1.049 138 K CA 2.349 58.338 56.287 -0.496 0.000 0.927 138 K CB -0.878 31.412 32.500 -0.350 0.000 0.713 138 K HN 0.845 nan 8.250 nan 0.000 0.443 139 D N 0.080 120.364 120.400 -0.193 0.000 2.123 139 D HA -0.217 4.422 4.640 -0.000 0.000 0.196 139 D C 1.721 177.996 176.300 -0.042 0.000 0.992 139 D CA 1.762 55.678 54.000 -0.140 0.000 0.833 139 D CB -0.714 39.988 40.800 -0.162 0.000 0.954 139 D HN 0.618 nan 8.370 nan 0.000 0.455 140 H N -0.366 118.675 119.070 -0.049 0.000 2.326 140 H HA -0.087 4.468 4.556 -0.001 0.000 0.301 140 H C 2.208 177.496 175.328 -0.067 0.000 1.081 140 H CA 1.394 57.413 56.048 -0.048 0.000 1.334 140 H CB -1.045 28.710 29.762 -0.012 0.000 1.385 140 H HN 0.460 nan 8.280 nan 0.000 0.504 141 H N 1.310 120.366 119.070 -0.024 0.000 2.319 141 H HA -0.142 4.413 4.556 -0.001 0.000 0.297 141 H C 1.126 176.348 175.328 -0.178 0.000 1.097 141 H CA 1.761 57.751 56.048 -0.097 0.000 1.285 141 H CB 0.205 29.877 29.762 -0.150 0.000 1.368 141 H HN 0.280 nan 8.280 nan 0.000 0.495 142 D N 0.728 121.017 120.400 -0.185 0.000 2.104 142 D HA -0.147 4.493 4.640 -0.000 0.000 0.194 142 D C 2.441 178.586 176.300 -0.259 0.000 0.994 142 D CA 0.810 54.674 54.000 -0.226 0.000 0.830 142 D CB -0.457 40.276 40.800 -0.111 0.000 0.959 142 D HN 0.314 nan 8.370 nan 0.000 0.452 143 L N 0.966 122.084 121.223 -0.175 0.000 2.056 143 L HA -0.023 4.317 4.340 -0.000 0.000 0.207 143 L C 2.121 178.843 176.870 -0.246 0.000 1.078 143 L CA 1.649 56.394 54.840 -0.158 0.000 0.749 143 L CB -0.870 41.149 42.059 -0.066 0.000 0.901 143 L HN -0.038 nan 8.230 nan 0.000 0.433 144 A N -0.513 122.116 122.820 -0.319 0.000 1.877 144 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 144 A C 2.367 179.464 177.584 -0.813 0.000 1.186 144 A CA 2.037 53.794 52.037 -0.466 0.000 0.620 144 A CB -0.552 18.194 19.000 -0.423 0.000 0.822 144 A HN 0.490 nan 8.150 nan 0.000 0.443 145 K N -0.511 119.304 120.400 -0.975 0.000 2.063 145 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 145 K C 2.417 178.785 176.600 -0.386 0.000 1.048 145 K CA 1.758 57.556 56.287 -0.815 0.000 0.928 145 K CB -0.151 31.971 32.500 -0.631 0.000 0.713 145 K HN 0.321 nan 8.250 nan 0.000 0.442 146 K N 0.854 121.038 120.400 -0.360 0.000 2.026 146 K HA -0.093 4.226 4.320 -0.000 0.000 0.208 146 K C 1.782 178.130 176.600 -0.421 0.000 1.048 146 K CA 1.591 57.638 56.287 -0.400 0.000 0.929 146 K CB -0.484 31.820 32.500 -0.328 0.000 0.713 146 K HN 0.265 nan 8.250 nan 0.000 0.439 147 N N -0.345 118.233 118.700 -0.204 0.000 2.104 147 N HA -0.144 4.596 4.740 -0.000 0.000 0.190 147 N C 1.550 177.162 175.510 0.169 0.000 1.024 147 N CA 1.870 54.933 53.050 0.022 0.000 0.853 147 N CB -0.599 37.877 38.487 -0.018 0.000 1.008 147 N HN 0.506 nan 8.380 nan 0.000 0.424 148 Y N 1.983 122.235 120.300 -0.080 0.000 2.070 148 Y HA -0.244 4.305 4.550 -0.001 0.000 0.280 148 Y C 2.553 178.463 175.900 0.018 0.000 1.148 148 Y CA 2.084 60.186 58.100 0.004 0.000 1.125 148 Y CB -0.377 38.082 38.460 -0.002 0.000 0.975 148 Y HN -0.033 nan 8.280 nan 0.000 0.492 149 K N -1.039 119.379 120.400 0.030 0.000 2.020 149 K HA -0.295 4.025 4.320 -0.000 0.000 0.212 149 K C 1.993 178.586 176.600 -0.011 0.000 1.050 149 K CA 2.132 58.390 56.287 -0.048 0.000 0.929 149 K CB -0.447 32.008 32.500 -0.075 0.000 0.714 149 K HN 0.424 nan 8.250 nan 0.000 0.443 150 H N -0.570 118.509 119.070 0.016 0.000 2.352 150 H HA -0.210 4.346 4.556 -0.000 0.000 0.299 150 H C 1.738 177.020 175.328 -0.077 0.000 1.097 150 H CA 1.518 57.573 56.048 0.011 0.000 1.311 150 H CB -0.641 29.187 29.762 0.110 0.000 1.377 150 H HN 0.522 nan 8.280 nan 0.000 0.504 151 W N 2.384 123.565 121.300 -0.197 0.000 2.388 151 W HA -0.133 4.527 4.660 -0.001 0.000 0.294 151 W C 1.894 178.133 176.519 -0.466 0.000 1.212 151 W CA 0.965 57.978 57.345 -0.552 0.000 1.271 151 W CB -0.050 28.895 29.460 -0.859 0.000 1.126 151 W HN 0.119 nan 8.180 nan 0.000 0.535 152 R N 0.262 120.544 120.500 -0.363 0.000 2.070 152 R HA -0.161 4.179 4.340 -0.000 0.000 0.233 152 R C 1.689 177.890 176.300 -0.166 0.000 1.137 152 R CA 1.859 57.769 56.100 -0.316 0.000 0.945 152 R CB -0.908 29.220 30.300 -0.286 0.000 0.845 152 R HN 0.052 nan 8.270 nan 0.000 0.430 153 D N 0.217 120.546 120.400 -0.119 0.000 2.158 153 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 153 D C 1.830 178.054 176.300 -0.126 0.000 0.995 153 D CA 1.332 55.288 54.000 -0.074 0.000 0.846 153 D CB -0.230 40.554 40.800 -0.026 0.000 0.941 153 D HN 0.098 nan 8.370 nan 0.000 0.456 154 S N -0.784 114.784 115.700 -0.219 0.000 2.406 154 S HA -0.087 4.383 4.470 -0.000 0.000 0.224 154 S C 1.666 176.072 174.600 -0.325 0.000 1.030 154 S CA 0.337 58.360 58.200 -0.295 0.000 0.958 154 S CB -0.287 62.683 63.200 -0.383 0.000 0.811 154 S HN 0.436 nan 8.310 nan 0.000 0.489 155 W N 3.369 124.304 121.300 -0.608 0.000 2.355 155 W HA -0.190 4.470 4.660 0.000 0.000 0.309 155 W C 1.927 178.387 176.519 -0.098 0.000 1.206 155 W CA 2.042 59.108 57.345 -0.465 0.000 1.284 155 W CB -0.432 28.648 29.460 -0.633 0.000 1.145 155 W HN 0.489 nan 8.180 nan 0.000 0.502 156 K N 0.431 120.879 120.400 0.080 0.000 2.211 156 K HA -0.181 4.138 4.320 -0.000 0.000 0.204 156 K C 1.873 178.436 176.600 -0.061 0.000 1.047 156 K CA 1.848 58.171 56.287 0.060 0.000 0.935 156 K CB -1.040 31.497 32.500 0.063 0.000 0.728 156 K HN 0.230 nan 8.250 nan 0.000 0.452 157 L N 1.526 122.672 121.223 -0.129 0.000 2.551 157 L HA -0.005 4.334 4.340 -0.000 0.000 0.228 157 L C 1.498 178.231 176.870 -0.228 0.000 1.153 157 L CA 0.870 55.614 54.840 -0.160 0.000 0.851 157 L CB -0.082 41.879 42.059 -0.164 0.000 0.959 157 L HN 0.508 nan 8.230 nan 0.000 0.451 158 S N -3.810 111.689 115.700 -0.335 0.000 2.787 158 S HA 0.195 4.665 4.470 -0.000 0.000 0.255 158 S C 0.131 174.257 174.600 -0.790 0.000 1.051 158 S CA -0.602 57.280 58.200 -0.529 0.000 1.124 158 S CB 0.117 62.928 63.200 -0.647 0.000 1.104 158 S HN 0.306 nan 8.310 nan 0.000 0.623 159 H N -0.565 118.283 119.070 -0.371 0.000 2.747 159 H HA 0.609 5.165 4.556 -0.000 0.000 0.371 159 H C 0.944 176.203 175.328 -0.116 0.000 1.161 159 H CA -0.690 55.187 56.048 -0.285 0.000 1.167 159 H CB 1.771 31.279 29.762 -0.424 0.000 1.732 159 H HN -0.091 nan 8.280 nan 0.000 0.544 160 V N 0.321 120.272 119.914 0.061 0.000 2.216 160 V HA -0.165 3.954 4.120 -0.000 0.000 0.243 160 V C 0.667 176.815 176.094 0.090 0.000 1.044 160 V CA 1.622 63.951 62.300 0.050 0.000 0.995 160 V CB -0.227 31.619 31.823 0.039 0.000 0.633 160 V HN 0.610 nan 8.190 nan 0.000 0.446 161 E N -0.074 120.206 120.200 0.133 0.000 2.313 161 E HA 0.296 4.646 4.350 -0.000 0.000 0.276 161 E C 0.047 176.780 176.600 0.221 0.000 1.031 161 E CA 0.016 56.496 56.400 0.133 0.000 0.857 161 E CB 1.202 30.960 29.700 0.096 0.000 1.040 161 E HN 0.696 nan 8.360 nan 0.000 0.408 162 E N 3.022 123.328 120.200 0.176 0.000 2.408 162 E HA -0.046 4.304 4.350 -0.000 0.000 0.259 162 E C 0.094 176.839 176.600 0.241 0.000 1.110 162 E CA -0.690 55.856 56.400 0.244 0.000 0.929 162 E CB 0.481 30.269 29.700 0.147 0.000 0.971 162 E HN 0.706 nan 8.360 nan 0.000 0.438 163 W N 3.423 124.738 121.300 0.026 0.000 2.397 163 W HA 0.175 4.836 4.660 0.001 0.000 0.327 163 W C -2.239 174.188 176.519 -0.154 0.000 1.421 163 W CA -2.395 54.770 57.345 -0.299 0.000 1.288 163 W CB 0.313 29.455 29.460 -0.531 0.000 1.312 163 W HN 0.516 nan 8.180 nan 0.000 0.559 164 P HA -0.128 nan 4.420 nan 0.000 0.262 164 P C -0.349 176.966 177.300 0.025 0.000 1.199 164 P CA 0.464 63.473 63.100 -0.151 0.000 0.763 164 P CB 0.488 32.022 31.700 -0.276 0.000 0.790 165 D N 3.509 123.969 120.400 0.100 0.000 2.498 165 D HA -0.001 4.639 4.640 -0.000 0.000 0.229 165 D C 0.854 177.286 176.300 0.220 0.000 1.188 165 D CA 0.214 54.344 54.000 0.217 0.000 1.028 165 D CB -0.578 40.327 40.800 0.173 0.000 1.087 165 D HN 0.066 nan 8.370 nan 0.000 0.510 166 N N 1.822 120.702 118.700 0.300 0.000 2.415 166 N HA 0.025 4.764 4.740 -0.000 0.000 0.174 166 N C -0.326 175.198 175.510 0.024 0.000 1.048 166 N CA 0.331 53.461 53.050 0.133 0.000 0.895 166 N CB 0.638 39.198 38.487 0.122 0.000 1.036 166 N HN 0.193 nan 8.380 nan 0.000 0.449 167 V N 1.457 121.343 119.914 -0.048 0.000 2.581 167 V HA 0.311 4.431 4.120 -0.000 0.000 0.303 167 V C -0.712 175.133 176.094 -0.415 0.000 1.041 167 V CA -0.937 61.124 62.300 -0.398 0.000 0.907 167 V CB 2.170 33.455 31.823 -0.897 0.000 0.994 167 V HN -0.032 nan 8.190 nan 0.000 0.442 168 D N 3.452 123.609 120.400 -0.406 0.000 2.427 168 D HA 0.350 4.990 4.640 -0.000 0.000 0.226 168 D C -0.767 175.296 176.300 -0.396 0.000 1.076 168 D CA -0.008 53.820 54.000 -0.286 0.000 0.849 168 D CB 1.265 41.959 40.800 -0.177 0.000 1.052 168 D HN 0.333 nan 8.370 nan 0.000 0.515 169 F N 2.545 122.390 119.950 -0.175 0.000 2.423 169 F HA 0.301 4.828 4.527 0.001 0.000 0.356 169 F C 0.873 176.731 175.800 0.098 0.000 1.170 169 F CA -0.510 57.428 58.000 -0.104 0.000 1.163 169 F CB 0.307 39.174 39.000 -0.222 0.000 1.318 169 F HN 0.090 nan 8.300 nan 0.000 0.569 170 I N 3.143 123.715 120.570 0.003 0.000 2.331 170 I HA 0.136 4.305 4.170 -0.000 0.000 0.292 170 I C 0.294 176.328 176.117 -0.137 0.000 0.998 170 I CA -0.560 60.652 61.300 -0.147 0.000 1.267 170 I CB 0.981 38.659 38.000 -0.536 0.000 1.386 170 I HN 0.532 nan 8.210 nan 0.000 0.476 171 H N 7.207 125.989 119.070 -0.479 0.000 2.846 171 H HA 0.576 5.132 4.556 -0.001 0.000 0.278 171 H C -0.620 174.601 175.328 -0.177 0.000 1.117 171 H CA -0.407 55.324 56.048 -0.529 0.000 1.406 171 H CB 0.216 29.439 29.762 -0.898 0.000 1.445 171 H HN 0.790 nan 8.280 nan 0.000 0.469 172 K N 4.202 124.574 120.400 -0.047 0.000 2.712 172 K HA 0.033 4.353 4.320 -0.000 0.000 0.274 172 K C -1.051 175.645 176.600 0.160 0.000 1.025 172 K CA -0.391 55.881 56.287 -0.025 0.000 0.904 172 K CB 0.461 32.988 32.500 0.046 0.000 1.392 172 K HN 0.775 nan 8.250 nan 0.000 0.392 173 D N 1.923 122.367 120.400 0.073 0.000 2.531 173 D HA -0.037 4.602 4.640 -0.000 0.000 0.239 173 D C 1.013 177.335 176.300 0.036 0.000 1.144 173 D CA 0.188 54.226 54.000 0.063 0.000 0.869 173 D CB 0.723 41.535 40.800 0.020 0.000 1.160 173 D HN 0.586 nan 8.370 nan 0.000 0.484 174 I N 3.136 123.684 120.570 -0.038 0.000 2.916 174 I HA -0.239 3.931 4.170 -0.000 0.000 0.267 174 I C 1.574 177.548 176.117 -0.238 0.000 1.263 174 I CA 0.494 61.595 61.300 -0.332 0.000 1.471 174 I CB 0.116 37.891 38.000 -0.376 0.000 1.089 174 I HN 0.256 nan 8.210 nan 0.000 0.468 175 S N 0.690 116.331 115.700 -0.099 0.000 2.465 175 S HA -0.049 4.420 4.470 -0.000 0.000 0.241 175 S C 1.118 175.689 174.600 -0.048 0.000 1.000 175 S CA 0.815 58.980 58.200 -0.058 0.000 0.964 175 S CB -0.446 62.737 63.200 -0.028 0.000 0.763 175 S HN 0.650 nan 8.310 nan 0.000 0.512 176 G N 0.660 109.430 108.800 -0.050 0.000 2.377 176 G HA2 0.670 4.630 3.960 -0.000 0.000 0.316 176 G HA3 0.670 4.630 3.960 -0.000 0.000 0.316 176 G C -0.477 174.415 174.900 -0.013 0.000 1.115 176 G CA 0.202 45.294 45.100 -0.014 0.000 0.952 176 G HN 0.515 nan 8.290 nan 0.000 0.441 186 F N 2.095 122.071 119.950 0.044 0.000 2.410 186 F HA 0.369 4.897 4.527 0.002 0.000 0.349 186 F C 1.520 177.323 175.800 0.005 0.000 1.117 186 F CA -0.703 57.310 58.000 0.021 0.000 1.104 186 F CB 1.112 40.131 39.000 0.032 0.000 1.122 186 F HN 0.532 nan 8.300 nan 0.000 0.483 187 D N 2.126 122.639 120.400 0.188 0.000 2.234 187 D HA 0.111 4.751 4.640 -0.000 0.000 0.205 187 D C 0.499 176.854 176.300 0.092 0.000 0.962 187 D CA 0.846 54.908 54.000 0.104 0.000 0.855 187 D CB 0.451 41.292 40.800 0.069 0.000 0.951 187 D HN 0.503 nan 8.370 nan 0.000 0.500 188 A N -0.205 122.674 122.820 0.097 0.000 2.601 188 A HA 0.530 4.850 4.320 -0.000 0.000 0.291 188 A C -1.508 176.042 177.584 -0.057 0.000 1.075 188 A CA -0.564 51.492 52.037 0.033 0.000 0.671 188 A CB 1.667 20.678 19.000 0.018 0.000 1.277 188 A HN -0.107 nan 8.150 nan 0.000 0.417 189 V N 0.232 120.070 119.914 -0.127 0.000 2.638 189 V HA 0.777 4.897 4.120 -0.000 0.000 0.306 189 V C 0.134 176.096 176.094 -0.220 0.000 1.052 189 V CA -0.104 62.011 62.300 -0.308 0.000 0.885 189 V CB 1.609 33.091 31.823 -0.569 0.000 0.999 189 V HN 1.696 nan 8.190 nan 0.000 0.424 190 A N 5.825 128.513 122.820 -0.220 0.000 2.318 190 A HA 0.920 5.240 4.320 -0.000 0.000 0.317 190 A C -1.043 176.453 177.584 -0.146 0.000 1.159 190 A CA -0.478 51.480 52.037 -0.132 0.000 0.799 190 A CB 0.876 19.824 19.000 -0.085 0.000 1.194 190 A HN 0.790 nan 8.150 nan 0.000 0.479 191 L N 2.224 123.397 121.223 -0.083 0.000 2.356 191 L HA 0.525 4.865 4.340 -0.000 0.000 0.277 191 L C -1.044 175.843 176.870 0.029 0.000 0.996 191 L CA -0.617 54.193 54.840 -0.050 0.000 0.822 191 L CB 2.124 44.163 42.059 -0.033 0.000 1.256 191 L HN 0.718 nan 8.230 nan 0.000 0.413 192 D N 5.914 126.319 120.400 0.008 0.000 2.364 192 D HA 0.558 5.198 4.640 -0.000 0.000 0.251 192 D C -0.982 175.335 176.300 0.028 0.000 1.282 192 D CA -0.130 53.889 54.000 0.032 0.000 0.927 192 D CB 0.767 41.476 40.800 -0.153 0.000 1.267 192 D HN 0.499 nan 8.370 nan 0.000 0.531 193 M N 0.197 119.839 119.600 0.069 0.000 2.732 193 M HA 0.427 4.906 4.480 -0.000 0.000 0.272 193 M C -1.254 175.084 176.300 0.063 0.000 1.203 193 M CA -1.055 54.277 55.300 0.054 0.000 0.841 193 M CB 1.525 34.143 32.600 0.030 0.000 1.685 193 M HN -0.155 nan 8.290 nan 0.000 0.492 194 L N 2.249 123.503 121.223 0.051 0.000 2.467 194 L HA 0.237 4.576 4.340 -0.000 0.000 0.270 194 L C 0.285 177.139 176.870 -0.026 0.000 1.205 194 L CA -0.138 54.725 54.840 0.038 0.000 0.828 194 L CB 0.023 42.108 42.059 0.043 0.000 1.101 194 L HN 0.929 nan 8.230 nan 0.000 0.479 195 N N 0.955 119.621 118.700 -0.058 0.000 2.705 195 N HA -0.149 4.591 4.740 -0.000 0.000 0.255 195 N C -1.842 173.418 175.510 -0.416 0.000 1.008 195 N CA 0.444 53.294 53.050 -0.334 0.000 0.742 195 N CB -0.981 37.314 38.487 -0.320 0.000 0.906 195 N HN 0.530 nan 8.380 nan 0.000 0.541 196 P HA -0.179 nan 4.420 nan 0.000 0.225 196 P C 1.133 178.427 177.300 -0.010 0.000 1.148 196 P CA 1.456 64.534 63.100 -0.036 0.000 0.779 196 P CB -0.116 31.626 31.700 0.070 0.000 0.780 197 H N -0.200 118.911 119.070 0.070 0.000 2.423 197 H HA -0.066 4.490 4.556 -0.001 0.000 0.297 197 H C 1.843 177.188 175.328 0.028 0.000 1.075 197 H CA 1.206 57.282 56.048 0.046 0.000 1.342 197 H CB -1.862 27.912 29.762 0.021 0.000 1.395 197 H HN 0.039 nan 8.280 nan 0.000 0.530 198 V N -0.056 119.781 119.914 -0.128 0.000 2.392 198 V HA -0.280 3.839 4.120 -0.000 0.000 0.249 198 V C 2.426 178.518 176.094 -0.003 0.000 1.059 198 V CA 2.302 64.584 62.300 -0.030 0.000 1.051 198 V CB -1.519 30.262 31.823 -0.070 0.000 0.658 198 V HN 0.740 nan 8.190 nan 0.000 0.455 199 T N -1.593 112.977 114.554 0.028 0.000 3.035 199 T HA 0.016 4.366 4.350 -0.000 0.000 0.268 199 T C 1.779 176.520 174.700 0.068 0.000 1.109 199 T CA 1.360 63.523 62.100 0.104 0.000 1.119 199 T CB -0.638 68.340 68.868 0.183 0.000 0.900 199 T HN 0.512 nan 8.240 nan 0.000 0.503 200 L N 1.593 122.784 121.223 -0.054 0.000 1.971 200 L HA -0.047 4.292 4.340 -0.000 0.000 0.215 200 L C 0.094 176.677 176.870 -0.478 0.000 1.072 200 L CA 1.926 56.516 54.840 -0.416 0.000 0.758 200 L CB -1.880 40.061 42.059 -0.197 0.000 0.889 200 L HN 0.273 nan 8.230 nan 0.000 0.433 201 P HA -0.130 nan 4.420 nan 0.000 0.216 201 P C 1.924 179.184 177.300 -0.067 0.000 1.150 201 P CA 1.368 64.387 63.100 -0.135 0.000 0.837 201 P CB -0.057 31.595 31.700 -0.079 0.000 0.786 202 V N 0.341 120.232 119.914 -0.038 0.000 2.282 202 V HA -0.244 3.875 4.120 -0.000 0.000 0.249 202 V C 2.530 178.740 176.094 0.194 0.000 1.057 202 V CA 2.649 64.987 62.300 0.063 0.000 1.032 202 V CB -1.535 30.314 31.823 0.042 0.000 0.645 202 V HN 0.131 nan 8.190 nan 0.000 0.447 203 F N -1.831 118.205 119.950 0.143 0.000 2.678 203 F HA 0.193 4.719 4.527 -0.002 0.000 0.291 203 F C 2.176 178.139 175.800 0.272 0.000 1.123 203 F CA 0.079 58.215 58.000 0.226 0.000 1.395 203 F CB -1.069 37.951 39.000 0.033 0.000 1.121 203 F HN 0.116 nan 8.300 nan 0.000 0.592 204 Y N 3.152 123.153 120.300 -0.498 0.000 2.102 204 Y HA -0.117 4.434 4.550 0.002 0.000 0.280 204 Y C -0.848 174.997 175.900 -0.093 0.000 1.178 204 Y CA 2.310 60.234 58.100 -0.292 0.000 1.146 204 Y CB -1.814 36.434 38.460 -0.353 0.000 0.968 204 Y HN 0.033 nan 8.280 nan 0.000 0.504 205 P HA -0.151 nan 4.420 nan 0.000 0.218 205 P C 0.478 177.534 177.300 -0.407 0.000 1.146 205 P CA 2.316 65.258 63.100 -0.264 0.000 0.813 205 P CB -0.112 31.401 31.700 -0.313 0.000 0.778 206 H N -2.616 116.465 119.070 0.018 0.000 2.592 206 H HA 0.173 4.728 4.556 -0.001 0.000 0.265 206 H C 0.619 175.995 175.328 0.079 0.000 0.955 206 H CA -0.476 55.602 56.048 0.051 0.000 1.175 206 H CB -0.305 29.553 29.762 0.161 0.000 1.433 206 H HN 0.039 nan 8.280 nan 0.000 0.537 207 L N 3.225 124.544 121.223 0.160 0.000 2.410 207 L HA 0.101 4.440 4.340 -0.000 0.000 0.273 207 L C 0.452 177.250 176.870 -0.120 0.000 1.144 207 L CA -0.646 54.259 54.840 0.109 0.000 0.863 207 L CB 0.310 42.435 42.059 0.111 0.000 1.140 207 L HN 0.190 nan 8.230 nan 0.000 0.463 208 K N 3.250 123.620 120.400 -0.050 0.000 2.380 208 K HA 0.069 4.389 4.320 -0.000 0.000 0.267 208 K C -0.559 175.958 176.600 -0.138 0.000 0.990 208 K CA 0.009 56.233 56.287 -0.105 0.000 0.946 208 K CB 0.126 32.617 32.500 -0.014 0.000 0.937 208 K HN 0.654 nan 8.250 nan 0.000 0.491 209 H N -0.263 118.784 119.070 -0.038 0.000 2.815 209 H HA 0.153 4.707 4.556 -0.003 0.000 0.350 209 H C 1.290 176.617 175.328 -0.003 0.000 1.080 209 H CA 1.307 57.335 56.048 -0.032 0.000 1.433 209 H CB 1.086 30.831 29.762 -0.028 0.000 1.432 209 H HN 0.952 nan 8.280 nan 0.000 0.592 210 G N 2.008 110.891 108.800 0.139 0.000 2.184 210 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.264 210 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.264 210 G C 0.685 175.625 174.900 0.067 0.000 0.975 210 G CA 0.110 45.263 45.100 0.088 0.000 0.642 210 G HN 0.996 nan 8.290 nan 0.000 0.536 211 G N -0.963 107.872 108.800 0.059 0.000 2.448 211 G HA2 0.627 4.586 3.960 -0.000 0.000 0.285 211 G HA3 0.627 4.586 3.960 -0.000 0.000 0.285 211 G C -0.213 174.728 174.900 0.069 0.000 1.176 211 G CA 0.076 45.210 45.100 0.056 0.000 0.852 211 G HN 0.872 nan 8.290 nan 0.000 0.530 212 V N 0.430 120.382 119.914 0.064 0.000 2.427 212 V HA 0.337 4.457 4.120 -0.000 0.000 0.286 212 V C 0.074 176.208 176.094 0.067 0.000 1.034 212 V CA -0.840 61.501 62.300 0.068 0.000 0.893 212 V CB 1.395 33.249 31.823 0.052 0.000 0.982 212 V HN 0.859 nan 8.190 nan 0.000 0.452 213 C N 5.981 125.340 119.300 0.099 0.000 2.264 213 C HA 0.834 5.294 4.460 -0.000 0.000 0.324 213 C C 0.519 175.549 174.990 0.067 0.000 1.267 213 C CA -0.516 58.551 59.018 0.080 0.000 1.618 213 C CB -0.553 27.313 27.740 0.211 0.000 2.278 213 C HN 1.021 nan 8.230 nan 0.000 0.499 214 A N 5.965 128.800 122.820 0.025 0.000 2.288 214 A HA 0.749 5.068 4.320 -0.000 0.000 0.320 214 A C -0.736 176.879 177.584 0.052 0.000 1.217 214 A CA -0.339 51.724 52.037 0.043 0.000 0.840 214 A CB 0.894 19.914 19.000 0.033 0.000 1.179 214 A HN 0.900 nan 8.150 nan 0.000 0.504 215 V N 2.306 122.270 119.914 0.084 0.000 2.555 215 V HA 0.328 4.447 4.120 -0.000 0.000 0.302 215 V C -0.925 175.259 176.094 0.151 0.000 1.038 215 V CA -0.547 61.819 62.300 0.110 0.000 0.887 215 V CB 1.549 33.439 31.823 0.111 0.000 0.991 215 V HN 0.806 nan 8.190 nan 0.000 0.434 216 Y N 4.249 124.571 120.300 0.037 0.000 2.369 216 Y HA 0.704 5.254 4.550 -0.001 0.000 0.337 216 Y C -0.688 175.253 175.900 0.068 0.000 0.961 216 Y CA -0.445 57.679 58.100 0.040 0.000 1.186 216 Y CB 1.402 39.865 38.460 0.006 0.000 1.139 216 Y HN 0.419 nan 8.280 nan 0.000 0.494 217 V N 7.369 127.216 119.914 -0.111 0.000 2.569 217 V HA 0.142 4.261 4.120 -0.000 0.000 0.301 217 V C 0.317 176.420 176.094 0.016 0.000 1.044 217 V CA -0.741 61.580 62.300 0.034 0.000 0.874 217 V CB 1.190 33.084 31.823 0.119 0.000 1.002 217 V HN 0.779 nan 8.190 nan 0.000 0.424 218 V N 2.897 122.845 119.914 0.057 0.000 2.307 218 V HA -0.048 4.071 4.120 -0.000 0.000 0.245 218 V C 0.977 177.292 176.094 0.369 0.000 1.045 218 V CA 1.444 63.810 62.300 0.111 0.000 1.024 218 V CB -0.277 31.620 31.823 0.124 0.000 0.651 218 V HN 0.871 nan 8.190 nan 0.000 0.449 219 N N -0.361 118.524 118.700 0.309 0.000 2.405 219 N HA 0.293 5.033 4.740 -0.000 0.000 0.299 219 N C 0.643 176.267 175.510 0.190 0.000 1.075 219 N CA -0.484 52.738 53.050 0.288 0.000 0.884 219 N CB 2.435 41.009 38.487 0.146 0.000 1.194 219 N HN 0.039 nan 8.380 nan 0.000 0.491 220 I N 2.103 122.678 120.570 0.007 0.000 2.361 220 I HA -0.224 3.945 4.170 -0.000 0.000 0.251 220 I C 2.255 178.256 176.117 -0.194 0.000 1.133 220 I CA 1.625 62.668 61.300 -0.429 0.000 1.413 220 I CB -0.443 37.196 38.000 -0.602 0.000 1.073 220 I HN 0.680 nan 8.210 nan 0.000 0.424 221 T N -2.225 112.284 114.554 -0.076 0.000 2.833 221 T HA -0.222 4.128 4.350 -0.000 0.000 0.269 221 T C 1.800 176.490 174.700 -0.017 0.000 1.054 221 T CA 1.344 63.418 62.100 -0.044 0.000 1.135 221 T CB -0.556 68.304 68.868 -0.012 0.000 0.869 221 T HN 0.466 nan 8.240 nan 0.000 0.466 222 Q N 0.555 120.368 119.800 0.022 0.000 2.119 222 Q HA -0.014 4.326 4.340 -0.000 0.000 0.201 222 Q C 2.599 178.623 176.000 0.041 0.000 0.972 222 Q CA 1.234 57.074 55.803 0.062 0.000 0.847 222 Q CB -0.438 28.362 28.738 0.104 0.000 0.903 222 Q HN 0.449 nan 8.270 nan 0.000 0.433 223 V N 0.912 120.818 119.914 -0.013 0.000 2.407 223 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 223 V C 2.056 178.123 176.094 -0.046 0.000 1.055 223 V CA 1.623 63.901 62.300 -0.037 0.000 1.049 223 V CB -0.467 31.276 31.823 -0.133 0.000 0.662 223 V HN 0.342 nan 8.190 nan 0.000 0.455 224 I N -0.406 120.123 120.570 -0.069 0.000 2.202 224 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 224 I C 2.570 178.644 176.117 -0.071 0.000 1.091 224 I CA 1.512 62.770 61.300 -0.069 0.000 1.368 224 I CB -0.456 37.499 38.000 -0.075 0.000 1.058 224 I HN 0.308 nan 8.210 nan 0.000 0.410 225 E N 0.584 120.742 120.200 -0.071 0.000 2.086 225 E HA -0.302 4.048 4.350 -0.000 0.000 0.200 225 E C 2.152 178.649 176.600 -0.173 0.000 1.012 225 E CA 1.629 57.942 56.400 -0.145 0.000 0.812 225 E CB -0.219 29.426 29.700 -0.092 0.000 0.743 225 E HN 0.285 nan 8.360 nan 0.000 0.453 226 L N 0.899 122.115 121.223 -0.011 0.000 2.012 226 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 226 L C 2.095 178.968 176.870 0.004 0.000 1.073 226 L CA 1.588 56.464 54.840 0.060 0.000 0.748 226 L CB -0.345 41.778 42.059 0.107 0.000 0.891 226 L HN 0.128 nan 8.230 nan 0.000 0.431 227 L N -0.867 120.344 121.223 -0.020 0.000 2.093 227 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 227 L C 2.165 179.006 176.870 -0.048 0.000 1.085 227 L CA 1.414 56.239 54.840 -0.025 0.000 0.755 227 L CB -0.640 41.401 42.059 -0.029 0.000 0.904 227 L HN 0.308 nan 8.230 nan 0.000 0.435 228 D N -0.032 120.322 120.400 -0.077 0.000 2.224 228 D HA -0.092 4.548 4.640 -0.000 0.000 0.205 228 D C 2.143 178.378 176.300 -0.109 0.000 0.965 228 D CA 1.075 55.020 54.000 -0.091 0.000 0.852 228 D CB 0.086 40.822 40.800 -0.106 0.000 0.947 228 D HN 0.189 nan 8.370 nan 0.000 0.494 229 G N 0.318 109.035 108.800 -0.139 0.000 2.422 229 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 229 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 229 G C 1.720 176.584 174.900 -0.059 0.000 1.146 229 G CA 0.507 45.542 45.100 -0.108 0.000 0.769 229 G HN 0.321 nan 8.290 nan 0.000 0.547 230 I N -0.130 120.410 120.570 -0.050 0.000 2.202 230 I HA -0.107 4.063 4.170 -0.000 0.000 0.242 230 I C 3.041 179.109 176.117 -0.082 0.000 1.091 230 I CA 0.854 62.114 61.300 -0.067 0.000 1.368 230 I CB -0.175 37.803 38.000 -0.037 0.000 1.058 230 I HN 0.059 nan 8.210 nan 0.000 0.410 231 R N 0.288 120.749 120.500 -0.065 0.000 2.073 231 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 231 R C 2.439 178.699 176.300 -0.066 0.000 1.134 231 R CA 2.198 58.261 56.100 -0.061 0.000 0.952 231 R CB -0.661 29.609 30.300 -0.050 0.000 0.850 231 R HN 0.514 nan 8.270 nan 0.000 0.433 232 T N -2.519 111.995 114.554 -0.067 0.000 2.951 232 T HA -0.093 4.256 4.350 -0.000 0.000 0.268 232 T C 2.025 176.684 174.700 -0.068 0.000 1.073 232 T CA 0.941 63.004 62.100 -0.062 0.000 1.134 232 T CB -0.355 68.478 68.868 -0.058 0.000 0.884 232 T HN 0.238 nan 8.240 nan 0.000 0.479 233 C N 1.058 120.307 119.300 -0.086 0.000 2.618 233 C HA 0.341 4.801 4.460 -0.000 0.000 0.264 233 C C 1.231 176.133 174.990 -0.146 0.000 1.334 233 C CA -0.247 58.703 59.018 -0.112 0.000 1.731 233 C CB -1.496 26.165 27.740 -0.131 0.000 1.852 233 C HN 0.715 nan 8.230 nan 0.000 0.566 234 E N -0.473 119.650 120.200 -0.128 0.000 2.791 234 E HA -0.211 4.139 4.350 -0.000 0.000 0.271 234 E C -0.396 176.091 176.600 -0.188 0.000 1.044 234 E CA 0.051 56.376 56.400 -0.124 0.000 0.814 234 E CB -1.407 28.239 29.700 -0.090 0.000 1.400 234 E HN 0.666 nan 8.360 nan 0.000 0.423 235 L N -0.041 121.010 121.223 -0.287 0.000 2.397 235 L HA 0.345 4.685 4.340 -0.000 0.000 0.271 235 L C 1.186 177.917 176.870 -0.232 0.000 1.148 235 L CA 0.164 54.696 54.840 -0.515 0.000 0.825 235 L CB 0.637 42.236 42.059 -0.767 0.000 1.117 235 L HN 0.103 nan 8.230 nan 0.000 0.456 236 A N 5.390 128.159 122.820 -0.085 0.000 3.074 236 A HA 0.365 4.685 4.320 -0.000 0.000 0.251 236 A C 0.100 177.815 177.584 0.217 0.000 1.695 236 A CA -0.151 51.958 52.037 0.120 0.000 1.343 236 A CB -0.870 18.253 19.000 0.205 0.000 1.078 236 A HN 0.608 nan 8.150 nan 0.000 0.644 237 L N 1.472 122.774 121.223 0.131 0.000 2.264 237 L HA 0.265 4.605 4.340 -0.000 0.000 0.287 237 L C 0.585 177.512 176.870 0.094 0.000 1.039 237 L CA -0.355 54.581 54.840 0.159 0.000 0.829 237 L CB 1.520 43.664 42.059 0.143 0.000 1.211 237 L HN 0.454 nan 8.230 nan 0.000 0.427 238 S N 3.304 119.061 115.700 0.096 0.000 2.489 238 S HA 0.140 4.610 4.470 -0.000 0.000 0.277 238 S C -0.116 174.521 174.600 0.061 0.000 1.230 238 S CA -0.639 57.600 58.200 0.065 0.000 1.053 238 S CB 0.891 64.127 63.200 0.061 0.000 0.955 238 S HN 0.703 nan 8.310 nan 0.000 0.488 239 C N 5.912 125.239 119.300 0.045 0.000 2.555 239 C HA 0.351 4.811 4.460 -0.000 0.000 0.385 239 C C 1.409 176.421 174.990 0.037 0.000 1.296 239 C CA -0.248 58.795 59.018 0.041 0.000 1.757 239 C CB -1.438 26.318 27.740 0.027 0.000 2.445 239 C HN 1.045 nan 8.230 nan 0.000 0.571 240 E N 2.680 122.905 120.200 0.042 0.000 2.216 240 E HA 0.088 4.437 4.350 -0.000 0.000 0.192 240 E C 0.218 176.838 176.600 0.033 0.000 0.973 240 E CA 0.480 56.902 56.400 0.037 0.000 0.851 240 E CB 0.384 30.109 29.700 0.041 0.000 0.804 240 E HN 0.648 nan 8.360 nan 0.000 0.477 241 K N 0.660 121.082 120.400 0.037 0.000 2.557 241 K HA 0.402 4.722 4.320 -0.000 0.000 0.261 241 K C -1.881 174.746 176.600 0.044 0.000 0.932 241 K CA -0.384 55.926 56.287 0.038 0.000 0.829 241 K CB 1.721 34.245 32.500 0.040 0.000 1.358 241 K HN -0.112 nan 8.250 nan 0.000 0.430 242 I N 2.120 122.718 120.570 0.047 0.000 2.447 242 I HA 0.318 4.488 4.170 -0.000 0.000 0.287 242 I C -0.747 175.434 176.117 0.106 0.000 1.023 242 I CA -0.545 60.796 61.300 0.068 0.000 1.083 242 I CB 2.142 40.158 38.000 0.026 0.000 1.245 242 I HN 0.370 nan 8.210 nan 0.000 0.434 243 S N 4.435 120.217 115.700 0.137 0.000 2.542 243 S HA 0.502 4.972 4.470 -0.000 0.000 0.293 243 S C -0.809 173.872 174.600 0.135 0.000 1.089 243 S CA -0.886 57.387 58.200 0.122 0.000 0.961 243 S CB 2.153 65.392 63.200 0.065 0.000 1.062 243 S HN 0.492 nan 8.310 nan 0.000 0.483 244 E N 1.114 121.373 120.200 0.098 0.000 2.179 244 E HA 0.515 4.865 4.350 -0.000 0.000 0.275 244 E C -1.207 175.377 176.600 -0.027 0.000 0.945 244 E CA -0.730 55.658 56.400 -0.018 0.000 0.792 244 E CB 1.714 31.412 29.700 -0.003 0.000 1.125 244 E HN 0.256 nan 8.360 nan 0.000 0.397 245 V N 4.642 124.512 119.914 -0.073 0.000 2.334 245 V HA 0.338 4.457 4.120 -0.000 0.000 0.281 245 V C -0.415 175.633 176.094 -0.077 0.000 1.016 245 V CA -0.563 61.705 62.300 -0.053 0.000 0.832 245 V CB 0.650 32.445 31.823 -0.047 0.000 0.999 245 V HN 0.531 nan 8.190 nan 0.000 0.439 246 I N 5.287 125.828 120.570 -0.047 0.000 2.378 246 I HA 0.510 4.680 4.170 -0.000 0.000 0.291 246 I C -0.358 175.744 176.117 -0.026 0.000 0.992 246 I CA -0.456 60.814 61.300 -0.051 0.000 1.154 246 I CB 2.063 40.046 38.000 -0.028 0.000 1.315 246 I HN 0.282 nan 8.210 nan 0.000 0.448 247 V N 6.567 126.458 119.914 -0.038 0.000 2.444 247 V HA 0.491 4.610 4.120 -0.000 0.000 0.294 247 V C -0.128 175.971 176.094 0.009 0.000 1.022 247 V CA -0.733 61.565 62.300 -0.004 0.000 0.850 247 V CB 1.655 33.473 31.823 -0.009 0.000 0.992 247 V HN 0.630 nan 8.190 nan 0.000 0.426 248 R N 3.041 123.578 120.500 0.063 0.000 2.288 248 R HA 0.415 4.755 4.340 -0.000 0.000 0.326 248 R C -0.898 175.506 176.300 0.173 0.000 0.959 248 R CA -0.593 55.556 56.100 0.082 0.000 0.834 248 R CB 0.800 31.160 30.300 0.100 0.000 1.157 248 R HN 0.686 nan 8.270 nan 0.000 0.470 249 D N 2.865 123.328 120.400 0.106 0.000 2.339 249 D HA 0.087 4.727 4.640 -0.000 0.000 0.245 249 D C -0.649 175.740 176.300 0.148 0.000 1.115 249 D CA 0.418 54.515 54.000 0.163 0.000 0.917 249 D CB 0.618 41.469 40.800 0.085 0.000 1.192 249 D HN 0.329 nan 8.370 nan 0.000 0.428 250 W N 0.661 121.967 121.300 0.010 0.000 2.689 250 W HA 0.416 5.075 4.660 -0.001 0.000 0.340 250 W C -0.566 175.962 176.519 0.015 0.000 1.060 250 W CA -0.907 56.444 57.345 0.011 0.000 1.218 250 W CB 1.038 30.505 29.460 0.011 0.000 1.410 250 W HN 0.085 nan 8.180 nan 0.000 0.528 251 L N 4.009 125.330 121.223 0.164 0.000 2.272 251 L HA 0.699 5.039 4.340 -0.000 0.000 0.289 251 L C -1.013 175.969 176.870 0.186 0.000 1.032 251 L CA -0.569 54.347 54.840 0.128 0.000 0.810 251 L CB 0.739 42.821 42.059 0.039 0.000 1.205 251 L HN 0.163 nan 8.230 nan 0.000 0.422 252 V N 5.204 125.215 119.914 0.162 0.000 2.443 252 V HA 0.661 4.780 4.120 -0.000 0.000 0.293 252 V C -0.340 175.806 176.094 0.087 0.000 1.021 252 V CA -0.388 61.994 62.300 0.137 0.000 0.848 252 V CB 1.122 33.022 31.823 0.129 0.000 0.998 252 V HN 1.047 nan 8.190 nan 0.000 0.424 253 C N 3.083 122.426 119.300 0.072 0.000 3.314 253 C HA 0.723 5.183 4.460 -0.000 0.000 0.344 253 C C -0.099 174.917 174.990 0.043 0.000 1.461 253 C CA -1.261 57.789 59.018 0.052 0.000 1.249 253 C CB 0.754 28.522 27.740 0.046 0.000 1.632 253 C HN 0.698 nan 8.230 nan 0.000 0.452 310 A N 5.458 128.357 122.820 0.133 0.000 2.359 310 A HA 1.088 5.408 4.320 -0.000 0.000 0.303 310 A C -0.307 177.418 177.584 0.236 0.000 1.066 310 A CA -0.302 51.883 52.037 0.246 0.000 0.730 310 A CB 1.722 20.901 19.000 0.299 0.000 1.211 310 A HN 1.990 nan 8.150 nan 0.000 0.439 311 R N 1.285 121.840 120.500 0.091 0.000 2.690 311 R HA 0.621 4.960 4.340 -0.000 0.000 0.269 311 R C -3.408 172.347 176.300 -0.909 0.000 1.037 311 R CA -1.690 54.167 56.100 -0.405 0.000 0.877 311 R CB 0.710 30.876 30.300 -0.223 0.000 1.255 311 R HN 0.333 nan 8.270 nan 0.000 0.467 312 P HA -0.045 nan 4.420 nan 0.000 0.268 312 P C 0.159 177.153 177.300 -0.509 0.000 1.208 312 P CA -0.436 61.985 63.100 -1.132 0.000 0.777 312 P CB 0.410 31.643 31.700 -0.779 0.000 0.875 313 V N -1.235 118.488 119.914 -0.319 0.000 3.376 313 V HA 0.209 4.329 4.120 -0.000 0.000 0.303 313 V C 1.752 177.759 176.094 -0.144 0.000 1.100 313 V CA 0.932 63.135 62.300 -0.161 0.000 1.126 313 V CB -0.968 30.806 31.823 -0.081 0.000 1.085 313 V HN 0.722 nan 8.190 nan 0.000 0.480 314 H N -0.672 118.343 119.070 -0.092 0.000 2.355 314 H HA 0.263 4.819 4.556 -0.000 0.000 0.303 314 H C 1.322 176.615 175.328 -0.058 0.000 1.061 314 H CA 1.067 57.070 56.048 -0.075 0.000 1.368 314 H CB -0.666 29.065 29.762 -0.053 0.000 1.412 314 H HN 1.519 nan 8.280 nan 0.000 0.523 315 W N 1.265 122.541 121.300 -0.041 0.000 2.437 315 W HA 0.645 5.305 4.660 -0.000 0.000 0.312 315 W C 0.096 176.592 176.519 -0.038 0.000 1.242 315 W CA -0.388 56.939 57.345 -0.029 0.000 1.340 315 W CB -0.149 29.306 29.460 -0.009 0.000 1.327 315 W HN 0.610 nan 8.180 nan 0.000 0.476 316 Q N 5.759 125.532 119.800 -0.045 0.000 2.381 316 Q HA 0.455 4.795 4.340 -0.000 0.000 0.263 316 Q C -2.022 173.939 176.000 -0.066 0.000 1.030 316 Q CA -1.919 53.849 55.803 -0.059 0.000 0.772 316 Q CB 1.367 30.067 28.738 -0.064 0.000 1.232 316 Q HN 0.521 nan 8.270 nan 0.000 0.476 317 P HA 0.230 nan 4.420 nan 0.000 0.271 317 P C -0.033 177.175 177.300 -0.153 0.000 1.226 317 P CA -0.086 62.933 63.100 -0.135 0.000 0.765 317 P CB 1.232 32.795 31.700 -0.228 0.000 0.835 318 G N 1.741 110.472 108.800 -0.115 0.000 2.783 318 G HA2 0.099 4.059 3.960 -0.000 0.000 0.182 318 G HA3 0.099 4.059 3.960 -0.000 0.000 0.182 318 G C -0.452 174.383 174.900 -0.107 0.000 1.516 318 G CA -0.367 44.685 45.100 -0.080 0.000 1.079 318 G HN 0.705 nan 8.290 nan 0.000 0.573 319 H N -0.772 118.209 119.070 -0.149 0.000 2.928 319 H HA 0.274 4.830 4.556 -0.001 0.000 0.338 319 H C 1.496 176.716 175.328 -0.179 0.000 1.047 319 H CA 1.087 57.017 56.048 -0.195 0.000 1.435 319 H CB 1.077 30.725 29.762 -0.191 0.000 1.428 319 H HN 0.415 nan 8.280 nan 0.000 0.590 320 T N 1.684 115.745 114.554 -0.822 0.000 3.205 320 T HA 0.606 4.956 4.350 -0.000 0.000 0.238 320 T C 0.404 174.593 174.700 -0.850 0.000 0.974 320 T CA 0.204 61.972 62.100 -0.554 0.000 1.246 320 T CB -0.018 68.720 68.868 -0.217 0.000 1.007 320 T HN 0.725 nan 8.240 nan 0.000 0.414 321 A N 0.050 122.221 122.820 -1.082 0.000 2.601 321 A HA 0.651 4.970 4.320 -0.000 0.000 0.291 321 A C -1.900 175.236 177.584 -0.747 0.000 1.075 321 A CA -1.066 50.426 52.037 -0.909 0.000 0.671 321 A CB 0.343 18.542 19.000 -1.335 0.000 1.277 321 A HN 0.312 nan 8.150 nan 0.000 0.417 322 F N 0.360 120.184 119.950 -0.210 0.000 2.394 322 F HA 0.596 5.122 4.527 -0.001 0.000 0.340 322 F C 0.215 175.920 175.800 -0.158 0.000 1.105 322 F CA -0.232 57.706 58.000 -0.104 0.000 1.124 322 F CB 1.293 40.283 39.000 -0.016 0.000 1.145 322 F HN 0.299 nan 8.300 nan 0.000 0.505 323 L N 4.440 125.714 121.223 0.085 0.000 2.298 323 L HA 0.555 4.895 4.340 -0.000 0.000 0.284 323 L C -0.935 175.987 176.870 0.086 0.000 1.013 323 L CA -0.843 54.027 54.840 0.051 0.000 0.824 323 L CB 1.322 43.399 42.059 0.030 0.000 1.221 323 L HN 0.307 nan 8.230 nan 0.000 0.418 324 V N 3.228 123.193 119.914 0.085 0.000 2.435 324 V HA 0.324 4.444 4.120 -0.000 0.000 0.290 324 V C 0.019 176.156 176.094 0.072 0.000 1.030 324 V CA -0.728 61.618 62.300 0.077 0.000 0.881 324 V CB 1.883 33.752 31.823 0.077 0.000 0.983 324 V HN 0.638 nan 8.190 nan 0.000 0.445 325 K N 5.695 126.133 120.400 0.064 0.000 2.404 325 K HA 0.616 4.935 4.320 -0.000 0.000 0.257 325 K C -1.233 175.408 176.600 0.068 0.000 1.026 325 K CA -0.453 55.872 56.287 0.062 0.000 0.951 325 K CB 0.593 33.125 32.500 0.053 0.000 1.203 325 K HN 0.647 nan 8.250 nan 0.000 0.446 326 L N 3.450 124.723 121.223 0.084 0.000 2.331 326 L HA 0.597 4.937 4.340 -0.000 0.000 0.275 326 L C 0.011 176.944 176.870 0.105 0.000 1.022 326 L CA -1.031 53.869 54.840 0.099 0.000 0.812 326 L CB 1.710 43.845 42.059 0.128 0.000 1.257 326 L HN 0.530 nan 8.230 nan 0.000 0.435 327 R N 1.900 122.464 120.500 0.107 0.000 2.575 327 R HA 0.314 4.654 4.340 -0.000 0.000 0.293 327 R C -0.950 175.430 176.300 0.133 0.000 0.983 327 R CA -0.865 55.299 56.100 0.107 0.000 0.887 327 R CB 2.028 32.377 30.300 0.083 0.000 1.184 327 R HN 0.530 nan 8.270 nan 0.000 0.445 328 K N 3.148 123.626 120.400 0.130 0.000 2.379 328 K HA 0.258 4.577 4.320 -0.000 0.000 0.284 328 K C -1.031 175.669 176.600 0.168 0.000 1.044 328 K CA -0.230 56.143 56.287 0.143 0.000 0.974 328 K CB 0.964 33.452 32.500 -0.021 0.000 0.962 328 K HN 0.289 nan 8.250 nan 0.000 0.474 329 V N 0.000 120.038 119.914 0.207 0.000 2.409 329 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 329 V CA 0.000 62.388 62.300 0.147 0.000 1.235 329 V CB 0.000 31.887 31.823 0.106 0.000 1.184 329 V HN 0.000 nan 8.190 nan 0.000 0.556