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 1v1k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLXXX XXXXXXTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE XXXXXXXXXX XXVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.221 55.300 -0.132 0.000 0.988 1 M CB 0.000 32.378 32.600 -0.370 0.000 1.302 2 E N 0.084 120.276 120.200 -0.012 0.000 2.274 2 E HA -0.027 4.353 4.350 0.049 0.000 0.194 2 E C 0.925 177.497 176.600 -0.047 0.000 0.996 2 E CA 1.107 57.491 56.400 -0.026 0.000 0.840 2 E CB -0.143 29.537 29.700 -0.032 0.000 0.772 2 E HN 0.459 nan 8.360 nan 0.000 0.491 3 N N 0.006 118.680 118.700 -0.044 0.000 2.515 3 N HA 0.041 4.810 4.740 0.049 0.000 0.185 3 N C -0.718 174.464 175.510 -0.546 0.000 1.109 3 N CA 0.524 53.419 53.050 -0.259 0.000 0.903 3 N CB 0.176 38.478 38.487 -0.307 0.000 0.969 3 N HN 0.112 nan 8.380 nan 0.000 0.450 4 F N 0.629 120.510 119.950 -0.115 0.000 2.507 4 F HA 0.327 4.883 4.527 0.049 0.000 0.325 4 F C 0.360 176.096 175.800 -0.107 0.000 1.116 4 F CA -0.953 56.980 58.000 -0.111 0.000 0.930 4 F CB 1.805 40.725 39.000 -0.133 0.000 1.146 4 F HN -0.254 nan 8.300 nan 0.000 0.447 5 Q N 4.407 124.232 119.800 0.041 0.000 2.341 5 Q HA 0.333 4.702 4.340 0.049 0.000 0.268 5 Q C -1.046 174.958 176.000 0.006 0.000 1.013 5 Q CA -0.794 55.007 55.803 -0.003 0.000 0.798 5 Q CB 1.323 30.040 28.738 -0.035 0.000 1.253 5 Q HN 0.662 nan 8.270 nan 0.000 0.457 6 K N 2.171 122.555 120.400 -0.026 0.000 2.401 6 K HA 0.103 4.452 4.320 0.049 0.000 0.278 6 K C 0.343 176.956 176.600 0.021 0.000 1.018 6 K CA -0.170 56.100 56.287 -0.027 0.000 0.981 6 K CB 1.303 33.694 32.500 -0.183 0.000 0.933 6 K HN 0.450 nan 8.250 nan 0.000 0.477 7 V N 1.772 121.726 119.914 0.067 0.000 3.090 7 V HA 0.015 4.164 4.120 0.049 0.000 0.237 7 V C -0.164 175.986 176.094 0.093 0.000 1.209 7 V CA 0.670 62.998 62.300 0.046 0.000 1.209 7 V CB 0.116 31.931 31.823 -0.014 0.000 0.971 7 V HN 0.975 nan 8.190 nan 0.000 0.477 8 E N -0.394 119.901 120.200 0.159 0.000 2.389 8 E HA 0.260 4.639 4.350 0.049 0.000 0.281 8 E C -1.130 175.530 176.600 0.101 0.000 1.072 8 E CA -0.842 55.649 56.400 0.151 0.000 0.845 8 E CB 1.530 31.270 29.700 0.067 0.000 1.239 8 E HN 0.066 nan 8.360 nan 0.000 0.434 9 K N 2.386 122.716 120.400 -0.116 0.000 2.412 9 K HA 0.155 4.504 4.320 0.049 0.000 0.281 9 K C 0.298 176.752 176.600 -0.244 0.000 1.027 9 K CA -0.033 55.918 56.287 -0.559 0.000 0.989 9 K CB 0.503 32.675 32.500 -0.547 0.000 0.935 9 K HN 0.589 nan 8.250 nan 0.000 0.475 10 I N 2.275 122.713 120.570 -0.219 0.000 2.628 10 I HA 0.102 4.301 4.170 0.049 0.000 0.255 10 I C 1.191 177.253 176.117 -0.092 0.000 1.119 10 I CA 0.633 61.891 61.300 -0.070 0.000 1.448 10 I CB 0.335 38.346 38.000 0.019 0.000 1.133 10 I HN 0.861 nan 8.210 nan 0.000 0.438 11 G N -0.003 108.713 108.800 -0.141 0.000 2.340 11 G HA2 0.523 4.512 3.960 0.049 0.000 0.299 11 G HA3 0.523 4.512 3.960 0.049 0.000 0.299 11 G C -1.726 173.109 174.900 -0.107 0.000 1.291 11 G CA 0.038 45.073 45.100 -0.107 0.000 0.841 11 G HN 0.067 nan 8.290 nan 0.000 0.500 12 E N -1.176 118.983 120.200 -0.070 0.000 2.224 12 E HA 0.785 5.164 4.350 0.049 0.000 0.265 12 E C 0.077 176.656 176.600 -0.035 0.000 0.878 12 E CA -0.367 56.004 56.400 -0.047 0.000 0.759 12 E CB 1.656 31.332 29.700 -0.040 0.000 1.164 12 E HN 1.875 nan 8.360 nan 0.000 0.414 13 G N -0.765 108.022 108.800 -0.022 0.000 2.511 13 G HA2 0.610 4.599 3.960 0.049 0.000 0.318 13 G HA3 0.610 4.599 3.960 0.049 0.000 0.318 13 G C 1.079 175.970 174.900 -0.015 0.000 1.210 13 G CA 0.514 45.602 45.100 -0.020 0.000 0.969 13 G HN 1.014 nan 8.290 nan 0.000 0.484 14 T N -2.356 112.187 114.554 -0.018 0.000 2.897 14 T HA 0.156 4.535 4.350 0.049 0.000 0.271 14 T C 1.358 176.052 174.700 -0.011 0.000 1.084 14 T CA 3.001 65.091 62.100 -0.016 0.000 1.123 14 T CB -0.520 68.338 68.868 -0.017 0.000 0.865 14 T HN 1.445 nan 8.240 nan 0.000 0.496 15 Y N -0.831 119.465 120.300 -0.007 0.000 2.728 15 Y HA 0.563 5.142 4.550 0.049 0.000 0.256 15 Y C 0.761 176.658 175.900 -0.004 0.000 1.112 15 Y CA -0.125 57.972 58.100 -0.006 0.000 1.240 15 Y CB 0.293 38.751 38.460 -0.004 0.000 1.337 15 Y HN 0.761 nan 8.280 nan 0.000 0.559 16 G N -0.831 107.971 108.800 0.003 0.000 2.387 16 G HA2 0.507 4.496 3.960 0.049 0.000 0.294 16 G HA3 0.507 4.496 3.960 0.049 0.000 0.294 16 G C -1.517 173.399 174.900 0.027 0.000 1.509 16 G CA 0.071 45.176 45.100 0.010 0.000 0.806 16 G HN 1.042 nan 8.290 nan 0.000 0.546 17 V N 0.160 120.106 119.914 0.053 0.000 2.644 17 V HA 0.754 4.904 4.120 0.049 0.000 0.295 17 V C -0.275 175.887 176.094 0.113 0.000 1.053 17 V CA -0.382 61.958 62.300 0.066 0.000 0.987 17 V CB 1.447 33.336 31.823 0.110 0.000 1.006 17 V HN 0.780 nan 8.190 nan 0.000 0.472 18 V N 7.136 127.068 119.914 0.030 0.000 2.448 18 V HA 0.532 4.681 4.120 0.049 0.000 0.295 18 V C -1.038 175.036 176.094 -0.034 0.000 1.025 18 V CA -0.569 61.776 62.300 0.075 0.000 0.859 18 V CB 1.369 33.225 31.823 0.054 0.000 0.988 18 V HN 0.860 nan 8.190 nan 0.000 0.431 19 Y N 2.076 122.423 120.300 0.078 0.000 2.485 19 Y HA 0.466 5.047 4.550 0.052 0.000 0.345 19 Y C 0.305 176.238 175.900 0.056 0.000 0.998 19 Y CA -0.891 57.246 58.100 0.061 0.000 1.059 19 Y CB 2.001 40.491 38.460 0.050 0.000 1.234 19 Y HN 0.483 nan 8.280 nan 0.000 0.461 20 K N 2.260 122.763 120.400 0.171 0.000 2.349 20 K HA 0.702 5.051 4.320 0.049 0.000 0.288 20 K C -1.069 175.546 176.600 0.024 0.000 1.058 20 K CA -0.046 56.231 56.287 -0.016 0.000 0.953 20 K CB 0.237 32.633 32.500 -0.175 0.000 0.997 20 K HN 0.786 nan 8.250 nan 0.000 0.477 21 A N 4.381 127.199 122.820 -0.003 0.000 2.498 21 A HA 0.498 4.847 4.320 0.049 0.000 0.298 21 A C -1.301 176.300 177.584 0.029 0.000 1.075 21 A CA -0.906 51.167 52.037 0.060 0.000 0.714 21 A CB 1.419 20.518 19.000 0.165 0.000 1.299 21 A HN 0.837 nan 8.150 nan 0.000 0.407 22 R N 1.694 122.204 120.500 0.017 0.000 2.338 22 R HA 0.256 4.625 4.340 0.049 0.000 0.317 22 R C -0.874 175.361 176.300 -0.108 0.000 0.968 22 R CA -0.611 55.468 56.100 -0.036 0.000 0.849 22 R CB 0.750 31.012 30.300 -0.063 0.000 1.128 22 R HN 0.783 nan 8.270 nan 0.000 0.448 23 N N 4.137 122.725 118.700 -0.186 0.000 2.399 23 N HA -0.010 4.760 4.740 0.049 0.000 0.259 23 N C 0.112 175.409 175.510 -0.356 0.000 1.160 23 N CA 0.353 53.097 53.050 -0.510 0.000 0.946 23 N CB 1.001 39.261 38.487 -0.378 0.000 1.156 23 N HN 0.635 nan 8.380 nan 0.000 0.489 24 K N 3.088 123.261 120.400 -0.378 0.000 2.283 24 K HA -0.111 4.238 4.320 0.049 0.000 0.202 24 K C 1.830 178.314 176.600 -0.193 0.000 1.048 24 K CA 1.161 57.311 56.287 -0.228 0.000 0.948 24 K CB -0.220 32.163 32.500 -0.195 0.000 0.742 24 K HN 0.480 nan 8.250 nan 0.000 0.458 25 L N 0.778 121.857 121.223 -0.241 0.000 2.156 25 L HA -0.033 4.337 4.340 0.049 0.000 0.208 25 L C 2.282 179.079 176.870 -0.121 0.000 1.095 25 L CA 2.340 57.081 54.840 -0.164 0.000 0.770 25 L CB -1.383 40.575 42.059 -0.168 0.000 0.914 25 L HN 0.460 nan 8.230 nan 0.000 0.439 26 T N -6.061 108.413 114.554 -0.133 0.000 3.043 26 T HA 0.404 4.783 4.350 0.049 0.000 0.272 26 T C 1.612 176.270 174.700 -0.070 0.000 0.990 26 T CA 0.991 63.040 62.100 -0.084 0.000 0.897 26 T CB 0.199 69.029 68.868 -0.063 0.000 1.111 26 T HN 1.917 nan 8.240 nan 0.000 0.529 27 G N 1.732 110.478 108.800 -0.089 0.000 2.200 27 G HA2 -0.322 3.668 3.960 0.049 0.000 0.267 27 G HA3 -0.322 3.668 3.960 0.049 0.000 0.267 27 G C -0.129 174.741 174.900 -0.050 0.000 0.993 27 G CA 0.692 45.751 45.100 -0.068 0.000 0.701 27 G HN 0.870 nan 8.290 nan 0.000 0.524 28 E N -0.244 119.926 120.200 -0.049 0.000 2.331 28 E HA 0.459 4.838 4.350 0.049 0.000 0.272 28 E C 0.129 176.721 176.600 -0.013 0.000 1.036 28 E CA -0.687 55.704 56.400 -0.014 0.000 0.864 28 E CB 0.973 30.674 29.700 0.002 0.000 1.035 28 E HN 0.063 nan 8.360 nan 0.000 0.408 29 V N 5.095 125.007 119.914 -0.003 0.000 2.465 29 V HA 0.327 4.476 4.120 0.049 0.000 0.279 29 V C 0.080 176.176 176.094 0.003 0.000 1.045 29 V CA -0.303 61.960 62.300 -0.063 0.000 0.938 29 V CB 1.034 32.770 31.823 -0.144 0.000 0.986 29 V HN 0.548 nan 8.190 nan 0.000 0.467 30 V N 2.068 121.976 119.914 -0.009 0.000 3.159 30 V HA 0.982 5.132 4.120 0.049 0.000 0.308 30 V C -0.238 175.950 176.094 0.156 0.000 1.190 30 V CA -1.092 61.296 62.300 0.145 0.000 1.037 30 V CB 2.014 33.959 31.823 0.202 0.000 1.060 30 V HN 1.010 nan 8.190 nan 0.000 0.437 31 A N 2.710 125.718 122.820 0.313 0.000 2.260 31 A HA 0.762 5.111 4.320 0.049 0.000 0.312 31 A C -0.727 177.019 177.584 0.271 0.000 1.321 31 A CA -0.348 51.880 52.037 0.319 0.000 0.928 31 A CB 0.357 19.576 19.000 0.365 0.000 1.158 31 A HN 1.288 nan 8.150 nan 0.000 0.542 32 L N 2.858 124.202 121.223 0.202 0.000 2.264 32 L HA 0.441 4.811 4.340 0.049 0.000 0.289 32 L C 0.107 177.105 176.870 0.213 0.000 1.044 32 L CA 0.077 54.995 54.840 0.131 0.000 0.807 32 L CB 0.988 43.060 42.059 0.021 0.000 1.192 32 L HN 0.612 nan 8.230 nan 0.000 0.425 33 K N 5.614 126.139 120.400 0.209 0.000 2.394 33 K HA 0.282 4.631 4.320 0.049 0.000 0.260 33 K C -0.948 175.726 176.600 0.124 0.000 0.967 33 K CA -0.651 55.756 56.287 0.201 0.000 0.855 33 K CB 0.990 33.649 32.500 0.265 0.000 1.101 33 K HN 0.649 nan 8.250 nan 0.000 0.433 34 K N 6.547 126.999 120.400 0.086 0.000 2.248 34 K HA 0.198 4.547 4.320 0.049 0.000 0.281 34 K C -0.009 176.511 176.600 -0.133 0.000 1.054 34 K CA -0.674 55.527 56.287 -0.144 0.000 0.903 34 K CB 0.609 33.049 32.500 -0.101 0.000 1.077 34 K HN 0.466 nan 8.250 nan 0.000 0.474 35 I N 4.522 124.972 120.570 -0.201 0.000 2.575 35 I HA -0.004 4.196 4.170 0.049 0.000 0.285 35 I C 2.146 178.197 176.117 -0.110 0.000 1.085 35 I CA 0.473 61.706 61.300 -0.113 0.000 1.403 35 I CB 0.544 38.485 38.000 -0.098 0.000 1.409 35 I HN 0.915 nan 8.210 nan 0.000 0.557 36 R N 6.298 126.764 120.500 -0.058 0.000 2.358 36 R HA -0.148 4.221 4.340 0.049 0.000 0.215 36 R C 1.208 177.479 176.300 -0.049 0.000 1.059 36 R CA 2.845 58.920 56.100 -0.042 0.000 0.817 36 R CB -1.672 28.614 30.300 -0.024 0.000 0.823 36 R HN 0.686 nan 8.270 nan 0.000 0.424 48 A N 2.057 124.856 122.820 -0.035 0.000 1.919 48 A HA 0.377 4.726 4.320 0.049 0.000 0.211 48 A C 1.917 179.467 177.584 -0.056 0.000 1.310 48 A CA 0.729 52.742 52.037 -0.040 0.000 0.651 48 A CB -0.502 18.468 19.000 -0.049 0.000 0.996 48 A HN 0.404 nan 8.150 nan 0.000 0.479 49 I N 1.054 121.562 120.570 -0.104 0.000 2.229 49 I HA -0.342 3.857 4.170 0.049 0.000 0.250 49 I C 3.080 179.161 176.117 -0.060 0.000 1.096 49 I CA 2.055 63.283 61.300 -0.121 0.000 1.358 49 I CB -2.187 35.689 38.000 -0.206 0.000 1.047 49 I HN 0.519 nan 8.210 nan 0.000 0.422 50 R N 1.821 122.296 120.500 -0.041 0.000 2.109 50 R HA -0.216 4.153 4.340 0.049 0.000 0.227 50 R C 2.192 178.491 176.300 -0.002 0.000 1.132 50 R CA 2.028 58.119 56.100 -0.016 0.000 0.907 50 R CB -1.835 28.460 30.300 -0.009 0.000 0.825 50 R HN 0.740 nan 8.270 nan 0.000 0.432 51 E N -0.107 120.096 120.200 0.004 0.000 2.204 51 E HA -0.111 4.268 4.350 0.049 0.000 0.194 51 E C 1.936 178.553 176.600 0.029 0.000 0.989 51 E CA 1.218 57.632 56.400 0.022 0.000 0.824 51 E CB -0.057 29.659 29.700 0.027 0.000 0.756 51 E HN 0.455 nan 8.360 nan 0.000 0.477 52 I N 1.614 122.192 120.570 0.013 0.000 2.193 52 I HA -0.145 4.054 4.170 0.049 0.000 0.240 52 I C 2.252 178.373 176.117 0.007 0.000 1.084 52 I CA 0.969 62.278 61.300 0.014 0.000 1.365 52 I CB -1.141 36.853 38.000 -0.009 0.000 1.064 52 I HN 0.115 nan 8.210 nan 0.000 0.410 53 S N 0.644 116.340 115.700 -0.006 0.000 2.537 53 S HA -0.019 4.480 4.470 0.049 0.000 0.240 53 S C 1.877 176.486 174.600 0.014 0.000 0.981 53 S CA 0.611 58.809 58.200 -0.002 0.000 0.948 53 S CB -0.234 62.962 63.200 -0.006 0.000 0.759 53 S HN 0.341 nan 8.310 nan 0.000 0.531 54 L N 0.079 121.317 121.223 0.025 0.000 2.529 54 L HA 0.225 4.595 4.340 0.049 0.000 0.223 54 L C 1.744 178.646 176.870 0.054 0.000 1.113 54 L CA 0.347 55.211 54.840 0.040 0.000 0.861 54 L CB -0.026 42.060 42.059 0.045 0.000 1.012 54 L HN 0.302 nan 8.230 nan 0.000 0.461 55 L N 0.354 121.609 121.223 0.052 0.000 2.341 55 L HA -0.102 4.267 4.340 0.049 0.000 0.214 55 L C 2.808 179.708 176.870 0.050 0.000 1.115 55 L CA 0.660 55.541 54.840 0.069 0.000 0.820 55 L CB -0.352 41.763 42.059 0.094 0.000 0.944 55 L HN 0.220 nan 8.230 nan 0.000 0.452 56 K N 0.304 120.720 120.400 0.027 0.000 2.574 56 K HA -0.076 4.274 4.320 0.049 0.000 0.193 56 K C 1.666 178.278 176.600 0.020 0.000 1.035 56 K CA 1.356 57.649 56.287 0.010 0.000 0.982 56 K CB -1.164 31.331 32.500 -0.007 0.000 0.795 56 K HN 0.603 nan 8.250 nan 0.000 0.491 57 E N -0.242 119.981 120.200 0.039 0.000 2.400 57 E HA 0.296 4.675 4.350 0.049 0.000 0.195 57 E C 0.737 177.373 176.600 0.061 0.000 1.012 57 E CA -0.066 56.367 56.400 0.056 0.000 0.875 57 E CB -0.028 29.720 29.700 0.080 0.000 0.859 57 E HN 0.331 nan 8.360 nan 0.000 0.498 58 L N 2.885 124.130 121.223 0.036 0.000 2.597 58 L HA 0.139 4.509 4.340 0.049 0.000 0.271 58 L C 0.048 176.853 176.870 -0.108 0.000 1.157 58 L CA 0.299 55.138 54.840 -0.002 0.000 0.928 58 L CB -0.194 41.812 42.059 -0.088 0.000 1.216 58 L HN 0.382 nan 8.230 nan 0.000 0.481 59 N N 3.745 122.336 118.700 -0.181 0.000 2.491 59 N HA 0.285 5.055 4.740 0.049 0.000 0.274 59 N C -1.447 173.763 175.510 -0.501 0.000 1.023 59 N CA -0.489 52.413 53.050 -0.246 0.000 0.902 59 N CB 0.767 39.190 38.487 -0.107 0.000 1.267 59 N HN 0.688 nan 8.380 nan 0.000 0.503 60 H N 2.860 121.574 119.070 -0.592 0.000 3.085 60 H HA 0.327 4.912 4.556 0.048 0.000 0.356 60 H C -2.116 172.996 175.328 -0.360 0.000 1.178 60 H CA -0.959 54.700 56.048 -0.649 0.000 1.214 60 H CB 1.984 31.097 29.762 -1.083 0.000 1.881 60 H HN 0.300 nan 8.280 nan 0.000 0.538 61 P HA -0.086 nan 4.420 nan 0.000 0.218 61 P C -0.197 176.986 177.300 -0.196 0.000 1.146 61 P CA 1.403 64.264 63.100 -0.397 0.000 0.813 61 P CB 0.208 31.649 31.700 -0.431 0.000 0.778 62 N N -1.007 117.687 118.700 -0.009 0.000 2.251 62 N HA 0.208 4.977 4.740 0.049 0.000 0.217 62 N C -0.002 175.513 175.510 0.009 0.000 1.124 62 N CA -0.263 52.818 53.050 0.052 0.000 0.843 62 N CB 0.084 38.626 38.487 0.092 0.000 1.024 62 N HN 0.204 nan 8.380 nan 0.000 0.501 63 I N -1.367 119.177 120.570 -0.043 0.000 2.498 63 I HA 0.351 4.550 4.170 0.049 0.000 0.290 63 I C -0.747 175.334 176.117 -0.060 0.000 1.032 63 I CA -1.030 60.217 61.300 -0.088 0.000 1.073 63 I CB 1.455 39.305 38.000 -0.250 0.000 1.251 63 I HN -0.308 nan 8.210 nan 0.000 0.426 64 V N 7.146 127.050 119.914 -0.017 0.000 2.458 64 V HA 0.028 4.177 4.120 0.049 0.000 0.287 64 V C 0.774 176.938 176.094 0.117 0.000 1.009 64 V CA -0.152 62.161 62.300 0.022 0.000 1.091 64 V CB 0.016 31.828 31.823 -0.019 0.000 0.960 64 V HN 0.752 nan 8.190 nan 0.000 0.476 65 K N 4.430 124.894 120.400 0.106 0.000 2.451 65 K HA 0.104 4.453 4.320 0.049 0.000 0.280 65 K C -0.356 176.373 176.600 0.215 0.000 1.020 65 K CA -0.651 55.702 56.287 0.110 0.000 1.008 65 K CB 0.450 32.978 32.500 0.046 0.000 0.917 65 K HN 0.511 nan 8.250 nan 0.000 0.478 66 L N 6.993 128.299 121.223 0.139 0.000 2.342 66 L HA 0.115 4.485 4.340 0.049 0.000 0.285 66 L C 0.418 177.225 176.870 -0.104 0.000 1.095 66 L CA 0.423 55.209 54.840 -0.092 0.000 0.843 66 L CB 0.375 42.368 42.059 -0.109 0.000 1.201 66 L HN 0.810 nan 8.230 nan 0.000 0.445 67 L N 2.895 124.044 121.223 -0.123 0.000 2.102 67 L HA 0.207 4.576 4.340 0.049 0.000 0.202 67 L C 0.275 177.113 176.870 -0.053 0.000 1.076 67 L CA 0.696 55.509 54.840 -0.046 0.000 0.761 67 L CB -0.064 41.999 42.059 0.006 0.000 0.921 67 L HN 0.605 nan 8.230 nan 0.000 0.444 68 D N -1.699 118.641 120.400 -0.101 0.000 2.736 68 D HA 0.356 5.025 4.640 0.049 0.000 0.223 68 D C -1.414 174.821 176.300 -0.107 0.000 1.231 68 D CA -0.175 53.786 54.000 -0.065 0.000 0.818 68 D CB 3.468 44.272 40.800 0.007 0.000 1.587 68 D HN -0.389 nan 8.370 nan 0.000 0.463 69 V N 3.139 123.019 119.914 -0.056 0.000 2.378 69 V HA 0.494 4.643 4.120 0.049 0.000 0.288 69 V C 0.098 176.205 176.094 0.022 0.000 1.016 69 V CA -0.546 61.731 62.300 -0.038 0.000 0.840 69 V CB 1.355 33.156 31.823 -0.036 0.000 0.994 69 V HN 0.371 nan 8.190 nan 0.000 0.431 70 I N 4.509 125.114 120.570 0.057 0.000 2.362 70 I HA 0.403 4.603 4.170 0.049 0.000 0.289 70 I C -0.134 176.117 176.117 0.224 0.000 0.994 70 I CA -0.380 60.989 61.300 0.114 0.000 1.158 70 I CB 1.249 39.287 38.000 0.063 0.000 1.315 70 I HN 0.645 nan 8.210 nan 0.000 0.451 71 H N 6.478 125.592 119.070 0.073 0.000 2.683 71 H HA 0.431 5.016 4.556 0.048 0.000 0.270 71 H C -1.110 174.263 175.328 0.075 0.000 1.201 71 H CA -0.414 55.676 56.048 0.070 0.000 1.277 71 H CB 0.702 30.484 29.762 0.034 0.000 1.400 71 H HN 0.715 nan 8.280 nan 0.000 0.504 72 T N 0.138 114.698 114.554 0.011 0.000 2.906 72 T HA 0.377 4.756 4.350 0.049 0.000 0.295 72 T C 0.494 175.173 174.700 -0.034 0.000 1.075 72 T CA -0.281 61.788 62.100 -0.051 0.000 1.005 72 T CB 1.455 70.335 68.868 0.020 0.000 1.136 72 T HN 0.574 nan 8.240 nan 0.000 0.498 73 E N -0.891 119.277 120.200 -0.054 0.000 2.122 73 E HA -0.231 4.148 4.350 0.049 0.000 0.198 73 E C 0.815 177.393 176.600 -0.036 0.000 1.352 73 E CA 1.791 58.173 56.400 -0.029 0.000 0.705 73 E CB -2.870 26.841 29.700 0.018 0.000 1.084 73 E HN 2.528 nan 8.360 nan 0.000 0.337 74 N N -3.393 115.240 118.700 -0.112 0.000 2.696 74 N HA 0.177 4.946 4.740 0.049 0.000 0.249 74 N C 0.594 176.122 175.510 0.030 0.000 1.090 74 N CA 2.788 55.805 53.050 -0.056 0.000 0.716 74 N CB -2.366 36.116 38.487 -0.009 0.000 1.020 74 N HN 2.479 nan 8.380 nan 0.000 0.548 75 K N -0.887 119.535 120.400 0.036 0.000 2.435 75 K HA 0.931 5.280 4.320 0.049 0.000 0.251 75 K C -0.699 175.923 176.600 0.036 0.000 0.954 75 K CA -0.214 56.074 56.287 0.003 0.000 0.820 75 K CB 1.745 34.196 32.500 -0.083 0.000 1.292 75 K HN 1.204 nan 8.250 nan 0.000 0.436 76 L N 2.219 123.361 121.223 -0.135 0.000 2.298 76 L HA 0.621 4.990 4.340 0.049 0.000 0.284 76 L C -1.564 175.120 176.870 -0.310 0.000 1.013 76 L CA -0.765 54.021 54.840 -0.090 0.000 0.824 76 L CB 0.609 42.633 42.059 -0.059 0.000 1.221 76 L HN 0.703 nan 8.230 nan 0.000 0.418 77 Y N 5.161 125.448 120.300 -0.021 0.000 2.360 77 Y HA 0.583 5.162 4.550 0.048 0.000 0.337 77 Y C -0.313 175.516 175.900 -0.119 0.000 1.039 77 Y CA -0.676 57.375 58.100 -0.083 0.000 1.109 77 Y CB 1.442 39.805 38.460 -0.162 0.000 1.201 77 Y HN 0.358 nan 8.280 nan 0.000 0.458 78 L N 4.199 125.427 121.223 0.009 0.000 2.313 78 L HA 0.564 4.934 4.340 0.049 0.000 0.283 78 L C -0.967 175.761 176.870 -0.236 0.000 1.013 78 L CA -1.031 53.713 54.840 -0.159 0.000 0.816 78 L CB 1.449 43.433 42.059 -0.126 0.000 1.236 78 L HN 0.367 nan 8.230 nan 0.000 0.419 79 V N 3.992 123.685 119.914 -0.368 0.000 2.328 79 V HA 0.390 4.539 4.120 0.049 0.000 0.278 79 V C -0.351 175.545 176.094 -0.329 0.000 1.021 79 V CA -0.325 61.828 62.300 -0.244 0.000 0.838 79 V CB 0.878 32.619 31.823 -0.136 0.000 0.999 79 V HN 0.369 nan 8.190 nan 0.000 0.447 80 F N 1.929 121.919 119.950 0.066 0.000 2.470 80 F HA 0.422 4.980 4.527 0.052 0.000 0.329 80 F C 0.741 176.600 175.800 0.098 0.000 1.072 80 F CA -0.972 57.072 58.000 0.073 0.000 0.989 80 F CB 1.239 40.279 39.000 0.068 0.000 1.193 80 F HN 0.546 nan 8.300 nan 0.000 0.481 81 E N 2.529 122.905 120.200 0.294 0.000 2.465 81 E HA -0.050 4.329 4.350 0.049 0.000 0.260 81 E C -1.385 175.350 176.600 0.224 0.000 0.980 81 E CA -0.113 56.410 56.400 0.205 0.000 0.927 81 E CB 0.426 30.203 29.700 0.130 0.000 0.934 81 E HN 0.500 nan 8.360 nan 0.000 0.459 82 F N 5.191 125.173 119.950 0.053 0.000 2.408 82 F HA 0.405 4.962 4.527 0.050 0.000 0.344 82 F C -1.382 174.391 175.800 -0.045 0.000 1.112 82 F CA -0.733 57.265 58.000 -0.003 0.000 1.096 82 F CB 0.610 39.591 39.000 -0.032 0.000 1.129 82 F HN 0.398 nan 8.300 nan 0.000 0.486 83 L N 5.778 126.467 121.223 -0.890 0.000 2.333 83 L HA 0.358 4.727 4.340 0.049 0.000 0.269 83 L C 0.474 176.591 176.870 -1.255 0.000 1.010 83 L CA -0.436 53.919 54.840 -0.809 0.000 0.818 83 L CB 1.774 43.610 42.059 -0.371 0.000 1.306 83 L HN 0.658 nan 8.230 nan 0.000 0.430 84 H N -0.776 117.912 119.070 -0.636 0.000 2.470 84 H HA 0.151 4.735 4.556 0.047 0.000 0.289 84 H C 0.031 175.240 175.328 -0.199 0.000 1.033 84 H CA 0.803 56.651 56.048 -0.334 0.000 1.331 84 H CB 0.419 30.136 29.762 -0.075 0.000 1.414 84 H HN 0.478 nan 8.280 nan 0.000 0.545 85 Q N 0.645 120.384 119.800 -0.101 0.000 2.389 85 Q HA 0.224 4.593 4.340 0.049 0.000 0.277 85 Q C -1.616 174.321 176.000 -0.104 0.000 1.082 85 Q CA -1.058 54.707 55.803 -0.063 0.000 0.810 85 Q CB 2.095 30.823 28.738 -0.016 0.000 1.374 85 Q HN 0.319 nan 8.270 nan 0.000 0.422 86 D N 1.188 121.554 120.400 -0.057 0.000 2.228 86 D HA 0.170 4.839 4.640 0.049 0.000 0.247 86 D C 0.547 176.848 176.300 0.001 0.000 0.995 86 D CA -0.730 53.233 54.000 -0.063 0.000 0.903 86 D CB 1.072 41.837 40.800 -0.059 0.000 1.205 86 D HN 0.454 nan 8.370 nan 0.000 0.459 87 L N 1.147 122.357 121.223 -0.021 0.000 2.079 87 L HA -0.120 4.249 4.340 0.049 0.000 0.210 87 L C 2.012 178.959 176.870 0.129 0.000 1.081 87 L CA 1.948 56.831 54.840 0.070 0.000 0.752 87 L CB -0.871 41.189 42.059 0.002 0.000 0.896 87 L HN 0.658 nan 8.230 nan 0.000 0.433 88 K N 0.209 120.646 120.400 0.061 0.000 2.002 88 K HA -0.240 4.109 4.320 0.049 0.000 0.209 88 K C 2.268 178.918 176.600 0.082 0.000 1.048 88 K CA 2.099 58.426 56.287 0.067 0.000 0.930 88 K CB -0.446 32.074 32.500 0.034 0.000 0.714 88 K HN 0.300 nan 8.250 nan 0.000 0.438 89 K N -0.860 119.588 120.400 0.080 0.000 2.063 89 K HA -0.180 4.169 4.320 0.049 0.000 0.208 89 K C 2.078 178.761 176.600 0.137 0.000 1.048 89 K CA 1.598 57.939 56.287 0.089 0.000 0.928 89 K CB -0.383 32.165 32.500 0.079 0.000 0.713 89 K HN 0.203 nan 8.250 nan 0.000 0.442 90 F N 1.709 121.675 119.950 0.028 0.000 2.095 90 F HA -0.220 4.346 4.527 0.065 0.000 0.298 90 F C 2.014 177.851 175.800 0.063 0.000 1.104 90 F CA 1.756 59.786 58.000 0.050 0.000 1.232 90 F CB -0.302 38.739 39.000 0.068 0.000 0.987 90 F HN 0.015 nan 8.300 nan 0.000 0.475 91 M N -0.139 119.455 119.600 -0.009 0.000 2.082 91 M HA -0.271 4.238 4.480 0.049 0.000 0.258 91 M C 1.868 178.114 176.300 -0.090 0.000 1.069 91 M CA 2.044 57.295 55.300 -0.081 0.000 1.102 91 M CB -0.835 31.790 32.600 0.041 0.000 1.336 91 M HN 0.067 nan 8.290 nan 0.000 0.404 92 D N 0.736 121.120 120.400 -0.025 0.000 2.092 92 D HA -0.129 4.540 4.640 0.049 0.000 0.193 92 D C 1.957 178.229 176.300 -0.048 0.000 0.994 92 D CA 1.850 55.840 54.000 -0.016 0.000 0.828 92 D CB -0.311 40.499 40.800 0.017 0.000 0.963 92 D HN 0.384 nan 8.370 nan 0.000 0.450 93 A N 0.011 122.794 122.820 -0.061 0.000 2.178 93 A HA -0.072 4.277 4.320 0.049 0.000 0.218 93 A C 1.997 179.496 177.584 -0.142 0.000 1.157 93 A CA 1.185 53.179 52.037 -0.071 0.000 0.689 93 A CB -0.054 18.934 19.000 -0.020 0.000 0.787 93 A HN 0.118 nan 8.150 nan 0.000 0.465 94 S N -1.105 114.456 115.700 -0.232 0.000 2.568 94 S HA 0.428 4.928 4.470 0.049 0.000 0.232 94 S C 1.595 176.112 174.600 -0.138 0.000 0.975 94 S CA 0.263 58.316 58.200 -0.246 0.000 0.949 94 S CB 0.445 63.378 63.200 -0.445 0.000 0.829 94 S HN 0.700 nan 8.310 nan 0.000 0.479 95 A N 1.220 123.984 122.820 -0.094 0.000 1.968 95 A HA 0.076 4.425 4.320 0.049 0.000 0.217 95 A C 1.777 179.332 177.584 -0.049 0.000 1.169 95 A CA 0.979 52.979 52.037 -0.061 0.000 0.638 95 A CB -0.325 18.652 19.000 -0.039 0.000 0.812 95 A HN 0.397 nan 8.150 nan 0.000 0.446 96 L N -0.875 120.321 121.223 -0.045 0.000 2.093 96 L HA -0.042 4.327 4.340 0.049 0.000 0.208 96 L C 2.580 179.429 176.870 -0.036 0.000 1.085 96 L CA 2.432 57.251 54.840 -0.035 0.000 0.755 96 L CB -0.912 41.131 42.059 -0.028 0.000 0.904 96 L HN 0.493 nan 8.230 nan 0.000 0.435 97 T N -2.180 112.348 114.554 -0.043 0.000 2.969 97 T HA 0.456 4.835 4.350 0.049 0.000 0.250 97 T C 0.724 175.399 174.700 -0.042 0.000 1.021 97 T CA 0.561 62.638 62.100 -0.038 0.000 1.003 97 T CB -0.038 68.811 68.868 -0.033 0.000 1.040 97 T HN 0.475 nan 8.240 nan 0.000 0.492 98 G N 1.294 110.059 108.800 -0.059 0.000 2.712 98 G HA2 -0.094 3.895 3.960 0.049 0.000 0.686 98 G HA3 -0.094 3.895 3.960 0.049 0.000 0.686 98 G C -0.648 174.217 174.900 -0.058 0.000 1.321 98 G CA -0.528 44.539 45.100 -0.055 0.000 0.813 98 G HN 0.584 nan 8.290 nan 0.000 0.599 99 I N 2.270 122.814 120.570 -0.043 0.000 2.533 99 I HA 0.233 4.432 4.170 0.049 0.000 0.284 99 I C -1.532 174.599 176.117 0.025 0.000 1.109 99 I CA -1.533 59.766 61.300 -0.001 0.000 1.412 99 I CB 0.814 38.859 38.000 0.074 0.000 1.396 99 I HN 0.245 nan 8.210 nan 0.000 0.543 100 P HA -0.036 nan 4.420 nan 0.000 0.265 100 P C 0.587 177.899 177.300 0.019 0.000 1.193 100 P CA -0.257 62.852 63.100 0.015 0.000 0.765 100 P CB 0.660 32.364 31.700 0.007 0.000 0.823 101 L N 7.369 128.611 121.223 0.032 0.000 2.021 101 L HA -0.155 4.214 4.340 0.049 0.000 0.215 101 L C -0.883 175.991 176.870 0.007 0.000 1.074 101 L CA 2.628 57.501 54.840 0.056 0.000 0.760 101 L CB -1.934 40.171 42.059 0.075 0.000 0.889 101 L HN 0.405 nan 8.230 nan 0.000 0.433 102 P HA -0.203 nan 4.420 nan 0.000 0.216 102 P C 1.897 179.134 177.300 -0.105 0.000 1.150 102 P CA 1.352 64.405 63.100 -0.078 0.000 0.843 102 P CB -0.115 31.543 31.700 -0.071 0.000 0.787 103 L N -1.154 119.995 121.223 -0.122 0.000 2.109 103 L HA -0.037 4.332 4.340 0.049 0.000 0.207 103 L C 2.200 178.891 176.870 -0.298 0.000 1.086 103 L CA 1.431 56.104 54.840 -0.278 0.000 0.760 103 L CB -1.031 40.870 42.059 -0.264 0.000 0.910 103 L HN -0.145 nan 8.230 nan 0.000 0.437 104 I N -0.432 120.103 120.570 -0.059 0.000 2.163 104 I HA -0.347 3.852 4.170 0.049 0.000 0.243 104 I C 2.551 178.743 176.117 0.126 0.000 1.085 104 I CA 1.633 62.993 61.300 0.100 0.000 1.347 104 I CB -0.399 37.731 38.000 0.216 0.000 1.044 104 I HN 0.281 nan 8.210 nan 0.000 0.408 105 K N 0.500 120.949 120.400 0.081 0.000 2.057 105 K HA -0.227 4.122 4.320 0.049 0.000 0.207 105 K C 2.383 179.065 176.600 0.136 0.000 1.049 105 K CA 1.876 58.212 56.287 0.081 0.000 0.931 105 K CB -0.128 32.278 32.500 -0.157 0.000 0.714 105 K HN 0.192 nan 8.250 nan 0.000 0.440 106 S N -0.466 115.249 115.700 0.025 0.000 2.356 106 S HA -0.162 4.337 4.470 0.049 0.000 0.223 106 S C 1.956 176.691 174.600 0.225 0.000 1.032 106 S CA 0.978 59.214 58.200 0.061 0.000 1.005 106 S CB -0.402 62.768 63.200 -0.050 0.000 0.867 106 S HN 0.377 nan 8.310 nan 0.000 0.449 107 Y N 1.341 121.686 120.300 0.076 0.000 2.181 107 Y HA -0.009 4.566 4.550 0.042 0.000 0.288 107 Y C 2.389 178.320 175.900 0.051 0.000 1.146 107 Y CA 0.623 58.755 58.100 0.054 0.000 1.164 107 Y CB -1.403 37.093 38.460 0.060 0.000 0.982 107 Y HN 0.319 nan 8.280 nan 0.000 0.515 108 L N -0.610 120.760 121.223 0.244 0.000 2.013 108 L HA -0.252 4.117 4.340 0.049 0.000 0.212 108 L C 2.262 179.181 176.870 0.082 0.000 1.073 108 L CA 1.674 56.600 54.840 0.142 0.000 0.753 108 L CB -1.340 40.773 42.059 0.090 0.000 0.890 108 L HN 0.128 nan 8.230 nan 0.000 0.432 109 F N 0.172 120.029 119.950 -0.154 0.000 2.126 109 F HA -0.274 4.281 4.527 0.047 0.000 0.299 109 F C 2.532 178.191 175.800 -0.235 0.000 1.096 109 F CA 2.127 59.839 58.000 -0.479 0.000 1.255 109 F CB -0.326 38.400 39.000 -0.457 0.000 0.997 109 F HN 0.276 nan 8.300 nan 0.000 0.479 110 Q N -0.155 119.640 119.800 -0.007 0.000 2.046 110 Q HA -0.155 4.214 4.340 0.049 0.000 0.200 110 Q C 2.335 178.288 176.000 -0.079 0.000 0.975 110 Q CA 1.766 57.544 55.803 -0.043 0.000 0.836 110 Q CB -0.333 28.442 28.738 0.061 0.000 0.896 110 Q HN 0.441 nan 8.270 nan 0.000 0.428 111 L N 0.409 121.600 121.223 -0.053 0.000 2.131 111 L HA -0.196 4.173 4.340 0.049 0.000 0.210 111 L C 2.274 179.089 176.870 -0.092 0.000 1.092 111 L CA 0.823 55.627 54.840 -0.061 0.000 0.759 111 L CB -0.406 41.629 42.059 -0.041 0.000 0.903 111 L HN 0.243 nan 8.230 nan 0.000 0.435 112 L N -0.762 120.381 121.223 -0.133 0.000 2.056 112 L HA -0.214 4.155 4.340 0.049 0.000 0.207 112 L C 2.742 179.485 176.870 -0.212 0.000 1.078 112 L CA 1.258 56.002 54.840 -0.160 0.000 0.749 112 L CB -0.425 41.518 42.059 -0.194 0.000 0.901 112 L HN 0.339 nan 8.230 nan 0.000 0.433 113 Q N -0.386 119.242 119.800 -0.287 0.000 2.084 113 Q HA -0.164 4.206 4.340 0.049 0.000 0.202 113 Q C 2.286 178.123 176.000 -0.272 0.000 0.978 113 Q CA 1.489 57.157 55.803 -0.225 0.000 0.844 113 Q CB -0.452 28.196 28.738 -0.150 0.000 0.898 113 Q HN 0.611 nan 8.270 nan 0.000 0.426 114 G N 1.079 109.744 108.800 -0.226 0.000 2.446 114 G HA2 -0.236 3.753 3.960 0.049 0.000 0.217 114 G HA3 -0.236 3.753 3.960 0.049 0.000 0.217 114 G C 1.410 176.166 174.900 -0.240 0.000 1.168 114 G CA 0.611 45.527 45.100 -0.306 0.000 0.771 114 G HN 0.167 nan 8.290 nan 0.000 0.551 115 L N 0.637 121.758 121.223 -0.169 0.000 2.046 115 L HA -0.051 4.318 4.340 0.049 0.000 0.208 115 L C 3.445 180.111 176.870 -0.340 0.000 1.077 115 L CA 1.008 55.679 54.840 -0.280 0.000 0.747 115 L CB -0.428 41.499 42.059 -0.220 0.000 0.896 115 L HN 0.318 nan 8.230 nan 0.000 0.432 116 A N -0.316 122.415 122.820 -0.149 0.000 1.940 116 A HA -0.281 4.069 4.320 0.049 0.000 0.219 116 A C 2.144 179.711 177.584 -0.027 0.000 1.176 116 A CA 1.657 53.671 52.037 -0.038 0.000 0.631 116 A CB -0.776 18.204 19.000 -0.034 0.000 0.814 116 A HN 0.418 nan 8.150 nan 0.000 0.446 117 F N 1.128 120.917 119.950 -0.269 0.000 2.084 117 F HA -0.233 4.323 4.527 0.048 0.000 0.296 117 F C 2.692 178.384 175.800 -0.179 0.000 1.111 117 F CA 1.788 59.624 58.000 -0.273 0.000 1.224 117 F CB -0.691 37.950 39.000 -0.598 0.000 0.991 117 F HN 0.463 nan 8.300 nan 0.000 0.471 118 C N -0.485 118.847 119.300 0.053 0.000 2.435 118 C HA -0.096 4.394 4.460 0.049 0.000 0.279 118 C C 2.616 177.718 174.990 0.187 0.000 1.321 118 C CA 1.153 60.207 59.018 0.060 0.000 1.752 118 C CB -2.065 25.642 27.740 -0.056 0.000 1.959 118 C HN 0.567 nan 8.230 nan 0.000 0.500 119 H N 2.260 121.409 119.070 0.132 0.000 2.387 119 H HA -0.125 4.460 4.556 0.048 0.000 0.299 119 H C 2.591 177.955 175.328 0.060 0.000 1.099 119 H CA 1.645 57.761 56.048 0.113 0.000 1.315 119 H CB -0.022 29.804 29.762 0.107 0.000 1.380 119 H HN 0.728 nan 8.280 nan 0.000 0.513 120 S N 0.264 116.047 115.700 0.138 0.000 2.507 120 S HA -0.133 4.366 4.470 0.049 0.000 0.235 120 S C 1.014 175.605 174.600 -0.014 0.000 0.988 120 S CA 0.984 59.207 58.200 0.038 0.000 0.944 120 S CB -0.148 63.039 63.200 -0.021 0.000 0.762 120 S HN 0.481 nan 8.310 nan 0.000 0.526 121 H N 0.775 119.773 119.070 -0.120 0.000 2.542 121 H HA 0.486 5.071 4.556 0.049 0.000 0.283 121 H C 1.301 176.632 175.328 0.005 0.000 1.059 121 H CA 0.400 56.390 56.048 -0.097 0.000 1.162 121 H CB 0.401 30.070 29.762 -0.155 0.000 1.539 121 H HN 0.468 nan 8.280 nan 0.000 0.543 122 R N -0.168 120.414 120.500 0.135 0.000 3.418 122 R HA -0.120 4.249 4.340 0.049 0.000 0.274 122 R C -0.715 175.693 176.300 0.181 0.000 1.108 122 R CA 0.847 57.024 56.100 0.128 0.000 0.741 122 R CB -3.352 26.989 30.300 0.069 0.000 1.223 122 R HN 0.111 nan 8.270 nan 0.000 0.434 123 V N 1.503 121.576 119.914 0.266 0.000 2.409 123 V HA 0.769 4.918 4.120 0.049 0.000 0.291 123 V C 0.515 176.909 176.094 0.499 0.000 1.020 123 V CA -0.507 61.995 62.300 0.338 0.000 0.848 123 V CB 1.744 33.759 31.823 0.321 0.000 0.990 123 V HN 0.531 nan 8.190 nan 0.000 0.430 124 L N 2.982 124.437 121.223 0.387 0.000 2.330 124 L HA 0.608 4.977 4.340 0.049 0.000 0.271 124 L C 1.231 178.170 176.870 0.116 0.000 1.013 124 L CA -0.789 54.266 54.840 0.360 0.000 0.816 124 L CB 1.219 43.432 42.059 0.257 0.000 1.287 124 L HN 0.598 nan 8.230 nan 0.000 0.435 125 H N 2.031 120.969 119.070 -0.220 0.000 2.329 125 H HA 0.049 4.635 4.556 0.050 0.000 0.306 125 H C 0.830 176.020 175.328 -0.231 0.000 1.062 125 H CA 1.761 57.437 56.048 -0.619 0.000 1.364 125 H CB 0.559 29.775 29.762 -0.910 0.000 1.409 125 H HN 0.775 nan 8.280 nan 0.000 0.519 126 R N -1.081 119.476 120.500 0.095 0.000 3.415 126 R HA -0.167 4.202 4.340 0.049 0.000 0.433 126 R C -0.285 176.073 176.300 0.097 0.000 0.524 126 R CA 1.385 57.531 56.100 0.076 0.000 1.484 126 R CB -1.452 28.883 30.300 0.058 0.000 2.053 126 R HN 0.370 nan 8.270 nan 0.000 0.346 127 D N 0.263 120.823 120.400 0.268 0.000 3.007 127 D HA 0.262 4.931 4.640 0.049 0.000 0.363 127 D C -0.680 175.700 176.300 0.134 0.000 1.474 127 D CA -0.225 53.881 54.000 0.177 0.000 0.767 127 D CB 0.382 41.240 40.800 0.097 0.000 1.227 127 D HN 0.120 nan 8.370 nan 0.000 0.471 128 L N 1.596 122.776 121.223 -0.071 0.000 2.485 128 L HA 0.243 4.612 4.340 0.049 0.000 0.275 128 L C 0.660 177.365 176.870 -0.276 0.000 1.207 128 L CA 0.569 55.192 54.840 -0.363 0.000 0.855 128 L CB 0.410 42.243 42.059 -0.376 0.000 1.114 128 L HN 0.152 nan 8.230 nan 0.000 0.485 129 K N 1.721 121.899 120.400 -0.370 0.000 2.607 129 K HA 0.378 4.728 4.320 0.049 0.000 0.287 129 K C -2.793 173.572 176.600 -0.392 0.000 0.996 129 K CA -1.606 54.340 56.287 -0.569 0.000 0.876 129 K CB 1.368 33.665 32.500 -0.337 0.000 1.496 129 K HN -0.058 nan 8.250 nan 0.000 0.415 130 P HA -0.186 nan 4.420 nan 0.000 0.218 130 P C 0.707 177.938 177.300 -0.116 0.000 1.146 130 P CA 1.408 64.409 63.100 -0.165 0.000 0.813 130 P CB 0.175 31.843 31.700 -0.054 0.000 0.778 131 Q N -0.707 119.024 119.800 -0.115 0.000 2.297 131 Q HA -0.077 4.293 4.340 0.049 0.000 0.204 131 Q C 0.995 176.938 176.000 -0.096 0.000 0.962 131 Q CA 1.157 56.911 55.803 -0.083 0.000 0.879 131 Q CB -0.723 27.972 28.738 -0.071 0.000 0.947 131 Q HN 0.437 nan 8.270 nan 0.000 0.462 132 N N -0.665 117.963 118.700 -0.121 0.000 2.275 132 N HA 0.112 4.881 4.740 0.049 0.000 0.236 132 N C -0.884 174.542 175.510 -0.140 0.000 1.154 132 N CA -0.033 52.949 53.050 -0.113 0.000 0.866 132 N CB 0.192 38.641 38.487 -0.063 0.000 1.093 132 N HN 0.050 nan 8.380 nan 0.000 0.515 133 L N 1.014 122.144 121.223 -0.155 0.000 2.280 133 L HA 0.501 4.871 4.340 0.049 0.000 0.287 133 L C -0.534 176.228 176.870 -0.179 0.000 1.023 133 L CA -0.739 53.999 54.840 -0.170 0.000 0.819 133 L CB 1.521 43.471 42.059 -0.181 0.000 1.212 133 L HN 0.007 nan 8.230 nan 0.000 0.420 134 L N 5.400 126.507 121.223 -0.192 0.000 2.329 134 L HA 0.637 5.006 4.340 0.049 0.000 0.279 134 L C -0.133 176.587 176.870 -0.251 0.000 1.014 134 L CA -0.701 54.015 54.840 -0.206 0.000 0.814 134 L CB 1.889 43.831 42.059 -0.195 0.000 1.257 134 L HN 0.566 nan 8.230 nan 0.000 0.424 135 I N 0.159 120.571 120.570 -0.262 0.000 2.797 135 I HA 0.669 4.868 4.170 0.049 0.000 0.307 135 I C -0.856 175.145 176.117 -0.194 0.000 1.033 135 I CA -0.662 60.464 61.300 -0.290 0.000 1.071 135 I CB 2.130 39.891 38.000 -0.398 0.000 1.255 135 I HN 0.632 nan 8.210 nan 0.000 0.445 136 N N 0.479 119.088 118.700 -0.150 0.000 2.701 136 N HA 0.337 5.106 4.740 0.049 0.000 0.290 136 N C 0.431 175.889 175.510 -0.087 0.000 1.338 136 N CA -0.234 52.757 53.050 -0.098 0.000 0.799 136 N CB 0.734 39.181 38.487 -0.065 0.000 1.491 136 N HN 0.718 nan 8.380 nan 0.000 0.540 137 T N -3.300 111.211 114.554 -0.071 0.000 3.113 137 T HA -0.009 4.370 4.350 0.049 0.000 0.263 137 T C 0.450 175.128 174.700 -0.037 0.000 1.143 137 T CA 0.796 62.857 62.100 -0.066 0.000 1.090 137 T CB -0.323 68.505 68.868 -0.066 0.000 0.922 137 T HN 0.571 nan 8.240 nan 0.000 0.521 138 E N 1.081 121.264 120.200 -0.029 0.000 2.479 138 E HA 0.248 4.627 4.350 0.049 0.000 0.193 138 E C 1.561 178.163 176.600 0.002 0.000 1.049 138 E CA 0.445 56.836 56.400 -0.014 0.000 0.870 138 E CB 0.036 29.726 29.700 -0.016 0.000 0.944 138 E HN 0.696 nan 8.360 nan 0.000 0.492 139 G N 1.431 110.240 108.800 0.015 0.000 2.131 139 G HA2 -0.237 3.752 3.960 0.049 0.000 0.223 139 G HA3 -0.237 3.752 3.960 0.049 0.000 0.223 139 G C 0.319 175.306 174.900 0.145 0.000 0.990 139 G CA 0.123 45.272 45.100 0.081 0.000 0.671 139 G HN 0.510 nan 8.290 nan 0.000 0.521 140 A N -0.511 122.337 122.820 0.046 0.000 2.295 140 A HA 0.901 5.251 4.320 0.049 0.000 0.318 140 A C -0.045 177.464 177.584 -0.124 0.000 1.134 140 A CA -0.217 51.820 52.037 -0.001 0.000 0.827 140 A CB 1.303 20.279 19.000 -0.040 0.000 1.136 140 A HN 1.376 nan 8.150 nan 0.000 0.493 141 I N 0.177 120.641 120.570 -0.177 0.000 2.730 141 I HA 0.565 4.765 4.170 0.049 0.000 0.298 141 I C -1.036 174.973 176.117 -0.180 0.000 1.089 141 I CA -0.654 60.454 61.300 -0.320 0.000 1.041 141 I CB 1.900 39.531 38.000 -0.615 0.000 1.235 141 I HN 0.654 nan 8.210 nan 0.000 0.423 142 K N 6.869 127.166 120.400 -0.171 0.000 2.464 142 K HA 0.485 4.834 4.320 0.049 0.000 0.253 142 K C -1.630 174.924 176.600 -0.077 0.000 0.933 142 K CA -0.791 55.435 56.287 -0.103 0.000 0.801 142 K CB 2.576 35.018 32.500 -0.097 0.000 1.271 142 K HN 0.447 nan 8.250 nan 0.000 0.430 143 L N 2.179 123.404 121.223 0.003 0.000 2.331 143 L HA 0.437 4.806 4.340 0.049 0.000 0.278 143 L C 0.200 177.154 176.870 0.139 0.000 1.106 143 L CA -0.029 54.870 54.840 0.097 0.000 0.824 143 L CB 1.094 43.355 42.059 0.337 0.000 1.142 143 L HN 0.714 nan 8.230 nan 0.000 0.443 144 A N 1.306 124.172 122.820 0.076 0.000 2.435 144 A HA 0.599 4.948 4.320 0.049 0.000 0.296 144 A C 0.064 177.683 177.584 0.058 0.000 1.147 144 A CA -0.451 51.571 52.037 -0.025 0.000 0.775 144 A CB 0.973 19.879 19.000 -0.157 0.000 1.340 144 A HN 0.755 nan 8.150 nan 0.000 0.427 145 D N -1.242 119.058 120.400 -0.167 0.000 2.955 145 D HA -0.175 4.494 4.640 0.049 0.000 0.226 145 D C 0.099 176.270 176.300 -0.216 0.000 1.178 145 D CA 1.258 55.166 54.000 -0.155 0.000 0.808 145 D CB -1.206 39.539 40.800 -0.091 0.000 1.099 145 D HN 0.470 nan 8.370 nan 0.000 0.421 146 F N 0.770 120.623 119.950 -0.162 0.000 2.472 146 F HA 0.185 4.741 4.527 0.049 0.000 0.285 146 F C 1.991 177.672 175.800 -0.198 0.000 1.249 146 F CA 1.023 58.928 58.000 -0.158 0.000 1.314 146 F CB 0.160 39.195 39.000 0.058 0.000 1.341 146 F HN 0.045 nan 8.300 nan 0.000 0.517 147 G N 1.715 110.747 108.800 0.388 0.000 2.641 147 G HA2 0.011 4.000 3.960 0.049 0.000 0.293 147 G HA3 0.011 4.000 3.960 0.049 0.000 0.293 147 G C -0.089 174.871 174.900 0.099 0.000 0.541 147 G CA 0.596 45.816 45.100 0.200 0.000 1.196 147 G HN 0.669 nan 8.290 nan 0.000 0.237 148 L N 1.539 122.757 121.223 -0.010 0.000 4.478 148 L HA 0.363 4.732 4.340 0.049 0.000 0.444 148 L C 1.583 178.444 176.870 -0.015 0.000 1.013 148 L CA 0.199 55.044 54.840 0.009 0.000 1.688 148 L CB -0.061 42.010 42.059 0.020 0.000 1.834 148 L HN 0.606 nan 8.230 nan 0.000 0.629 149 A N 1.451 124.245 122.820 -0.043 0.000 2.488 149 A HA 0.577 4.926 4.320 0.049 0.000 0.249 149 A C 1.116 178.709 177.584 0.015 0.000 1.083 149 A CA 0.934 52.965 52.037 -0.010 0.000 0.768 149 A CB -0.079 18.921 19.000 0.000 0.000 1.017 149 A HN 0.582 nan 8.150 nan 0.000 0.496 164 V N 4.281 124.156 119.914 -0.064 0.000 2.740 164 V HA 0.677 4.826 4.120 0.049 0.000 0.303 164 V C 0.746 176.770 176.094 -0.118 0.000 1.054 164 V CA 1.187 63.444 62.300 -0.072 0.000 1.106 164 V CB 1.310 33.106 31.823 -0.045 0.000 0.957 164 V HN 1.168 nan 8.190 nan 0.000 0.486 165 T N 4.630 119.092 114.554 -0.153 0.000 2.806 165 T HA 0.586 4.965 4.350 0.049 0.000 0.290 165 T C 0.585 175.208 174.700 -0.128 0.000 0.966 165 T CA -0.124 61.809 62.100 -0.279 0.000 1.060 165 T CB 0.353 68.941 68.868 -0.466 0.000 0.927 165 T HN 0.553 nan 8.240 nan 0.000 0.485 166 L N 3.711 124.878 121.223 -0.092 0.000 2.640 166 L HA 0.265 4.635 4.340 0.049 0.000 0.230 166 L C 1.469 178.424 176.870 0.141 0.000 1.123 166 L CA -0.445 54.422 54.840 0.045 0.000 0.900 166 L CB -0.055 42.035 42.059 0.053 0.000 1.146 166 L HN 0.642 nan 8.230 nan 0.000 0.484 167 W N -0.068 121.122 121.300 -0.183 0.000 2.387 167 W HA -0.154 4.500 4.660 -0.011 0.000 0.272 167 W C 1.386 177.648 176.519 -0.428 0.000 1.224 167 W CA 0.579 57.674 57.345 -0.416 0.000 1.210 167 W CB -0.908 28.086 29.460 -0.777 0.000 1.125 167 W HN 0.254 nan 8.180 nan 0.000 0.572 168 Y N -1.205 119.309 120.300 0.356 0.000 2.557 168 Y HA 0.314 4.883 4.550 0.031 0.000 0.247 168 Y C 1.043 177.132 175.900 0.315 0.000 1.164 168 Y CA -0.985 57.318 58.100 0.338 0.000 1.218 168 Y CB -0.532 38.060 38.460 0.220 0.000 1.210 168 Y HN -0.345 nan 8.280 nan 0.000 0.529 169 R N 2.184 122.848 120.500 0.272 0.000 2.351 169 R HA 0.468 4.837 4.340 0.049 0.000 0.318 169 R C 0.319 176.545 176.300 -0.122 0.000 1.055 169 R CA -0.182 55.968 56.100 0.084 0.000 0.968 169 R CB 0.304 30.611 30.300 0.012 0.000 0.974 169 R HN 0.290 nan 8.270 nan 0.000 0.439 170 A N 6.895 129.522 122.820 -0.322 0.000 2.561 170 A HA 0.090 4.439 4.320 0.049 0.000 0.234 170 A C -1.392 175.824 177.584 -0.614 0.000 1.055 170 A CA -1.061 50.457 52.037 -0.864 0.000 0.756 170 A CB 0.085 18.822 19.000 -0.438 0.000 0.986 170 A HN 0.696 nan 8.150 nan 0.000 0.505 171 P HA -0.231 nan 4.420 nan 0.000 0.216 171 P C 1.143 178.528 177.300 0.141 0.000 1.150 171 P CA 1.655 64.656 63.100 -0.166 0.000 0.837 171 P CB 0.002 31.740 31.700 0.063 0.000 0.786 172 E N 0.807 121.121 120.200 0.191 0.000 2.118 172 E HA -0.174 4.205 4.350 0.049 0.000 0.195 172 E C 2.178 178.867 176.600 0.148 0.000 0.992 172 E CA 1.177 57.768 56.400 0.319 0.000 0.804 172 E CB -1.361 28.549 29.700 0.352 0.000 0.741 172 E HN 0.307 nan 8.360 nan 0.000 0.458 173 I N 1.048 121.618 120.570 -0.000 0.000 2.202 173 I HA -0.242 3.957 4.170 0.049 0.000 0.242 173 I C 2.691 178.806 176.117 -0.003 0.000 1.091 173 I CA 0.927 62.201 61.300 -0.042 0.000 1.368 173 I CB -0.312 37.559 38.000 -0.214 0.000 1.058 173 I HN 0.007 nan 8.210 nan 0.000 0.410 174 L N 0.195 121.404 121.223 -0.024 0.000 2.265 174 L HA -0.168 4.201 4.340 0.049 0.000 0.215 174 L C 2.037 178.932 176.870 0.043 0.000 1.117 174 L CA 1.047 55.878 54.840 -0.015 0.000 0.782 174 L CB -0.380 41.642 42.059 -0.062 0.000 0.914 174 L HN 0.290 nan 8.230 nan 0.000 0.441 175 L N -0.612 120.670 121.223 0.098 0.000 2.592 175 L HA 0.235 4.604 4.340 0.049 0.000 0.227 175 L C 1.302 178.234 176.870 0.104 0.000 1.127 175 L CA 0.426 55.348 54.840 0.137 0.000 0.884 175 L CB -0.049 42.115 42.059 0.174 0.000 1.065 175 L HN 0.395 nan 8.230 nan 0.000 0.457 176 G N -0.543 108.308 108.800 0.084 0.000 2.131 176 G HA2 -0.282 3.707 3.960 0.049 0.000 0.223 176 G HA3 -0.282 3.707 3.960 0.049 0.000 0.223 176 G C 0.247 175.193 174.900 0.077 0.000 0.990 176 G CA -0.079 45.062 45.100 0.068 0.000 0.671 176 G HN 0.308 nan 8.290 nan 0.000 0.521 177 C N 1.117 120.490 119.300 0.122 0.000 2.648 177 C HA 0.563 5.052 4.460 0.049 0.000 0.419 177 C C 1.866 176.928 174.990 0.120 0.000 1.352 177 C CA 0.353 59.461 59.018 0.149 0.000 1.816 177 C CB 0.275 28.155 27.740 0.233 0.000 2.598 177 C HN 0.460 nan 8.230 nan 0.000 0.598 178 K N 3.825 124.171 120.400 -0.091 0.000 2.276 178 K HA 0.049 4.398 4.320 0.049 0.000 0.198 178 K C 0.182 176.380 176.600 -0.670 0.000 1.052 178 K CA 1.158 57.202 56.287 -0.404 0.000 0.984 178 K CB 0.015 32.092 32.500 -0.706 0.000 0.836 178 K HN 0.824 nan 8.250 nan 0.000 0.490 179 Y N 1.948 122.188 120.300 -0.099 0.000 2.867 179 Y HA 0.122 4.702 4.550 0.049 0.000 0.351 179 Y C 0.253 176.080 175.900 -0.123 0.000 1.046 179 Y CA -1.709 56.292 58.100 -0.166 0.000 1.520 179 Y CB -1.142 37.280 38.460 -0.064 0.000 1.337 179 Y HN 0.002 nan 8.280 nan 0.000 0.525 180 Y N -0.886 119.476 120.300 0.104 0.000 2.279 180 Y HA 0.503 5.083 4.550 0.051 0.000 0.350 180 Y C 0.671 176.619 175.900 0.079 0.000 1.288 180 Y CA -1.391 56.766 58.100 0.095 0.000 1.547 180 Y CB 0.159 38.658 38.460 0.065 0.000 1.381 180 Y HN 0.096 nan 8.280 nan 0.000 0.630 181 S N -1.536 114.359 115.700 0.326 0.000 2.751 181 S HA 0.300 4.799 4.470 0.049 0.000 0.310 181 S C 0.906 175.576 174.600 0.116 0.000 1.128 181 S CA -0.268 58.029 58.200 0.162 0.000 0.931 181 S CB 0.864 64.127 63.200 0.104 0.000 1.177 181 S HN 1.048 nan 8.310 nan 0.000 0.530 182 T N -1.667 112.856 114.554 -0.052 0.000 2.896 182 T HA -0.137 4.242 4.350 0.049 0.000 0.270 182 T C 1.874 176.496 174.700 -0.131 0.000 1.104 182 T CA 1.441 63.348 62.100 -0.322 0.000 1.115 182 T CB -1.113 67.268 68.868 -0.813 0.000 0.843 182 T HN 1.031 nan 8.240 nan 0.000 0.523 183 A N 1.722 124.548 122.820 0.010 0.000 2.019 183 A HA 0.076 4.425 4.320 0.049 0.000 0.219 183 A C 2.719 180.389 177.584 0.145 0.000 1.164 183 A CA 1.654 53.746 52.037 0.092 0.000 0.644 183 A CB -1.090 17.967 19.000 0.094 0.000 0.805 183 A HN 0.917 nan 8.150 nan 0.000 0.449 184 V N -1.730 118.253 119.914 0.114 0.000 2.392 184 V HA -0.247 3.902 4.120 0.049 0.000 0.249 184 V C 1.711 177.908 176.094 0.173 0.000 1.059 184 V CA 2.507 64.861 62.300 0.091 0.000 1.051 184 V CB -0.833 30.941 31.823 -0.083 0.000 0.658 184 V HN 0.427 nan 8.190 nan 0.000 0.455 185 D N 0.584 121.099 120.400 0.192 0.000 2.149 185 D HA -0.047 4.622 4.640 0.049 0.000 0.201 185 D C 2.290 178.718 176.300 0.213 0.000 0.972 185 D CA 1.471 55.597 54.000 0.211 0.000 0.835 185 D CB -0.146 40.838 40.800 0.306 0.000 0.966 185 D HN 0.422 nan 8.370 nan 0.000 0.476 186 I N 0.722 121.437 120.570 0.241 0.000 2.151 186 I HA -0.258 3.941 4.170 0.049 0.000 0.243 186 I C 2.419 178.660 176.117 0.207 0.000 1.080 186 I CA 0.919 62.339 61.300 0.201 0.000 1.339 186 I CB -1.227 36.885 38.000 0.187 0.000 1.039 186 I HN 0.283 nan 8.210 nan 0.000 0.409 187 W N 2.269 123.622 121.300 0.088 0.000 2.333 187 W HA -0.241 4.447 4.660 0.047 0.000 0.316 187 W C 2.674 179.276 176.519 0.138 0.000 1.215 187 W CA 2.127 59.530 57.345 0.097 0.000 1.278 187 W CB -0.489 29.015 29.460 0.075 0.000 1.154 187 W HN 0.134 nan 8.180 nan 0.000 0.486 188 S N 1.248 117.199 115.700 0.419 0.000 2.370 188 S HA -0.249 4.250 4.470 0.049 0.000 0.226 188 S C 1.722 176.423 174.600 0.168 0.000 1.033 188 S CA 1.639 60.038 58.200 0.332 0.000 1.011 188 S CB -0.979 62.355 63.200 0.223 0.000 0.852 188 S HN 0.241 nan 8.310 nan 0.000 0.457 189 L N 2.205 123.493 121.223 0.109 0.000 2.046 189 L HA 0.040 4.409 4.340 0.049 0.000 0.208 189 L C 2.333 179.273 176.870 0.117 0.000 1.077 189 L CA 1.942 56.829 54.840 0.078 0.000 0.747 189 L CB -1.479 40.618 42.059 0.063 0.000 0.896 189 L HN 0.309 nan 8.230 nan 0.000 0.432 190 G N -1.009 107.834 108.800 0.072 0.000 2.529 190 G HA2 -0.340 3.649 3.960 0.049 0.000 0.219 190 G HA3 -0.340 3.649 3.960 0.049 0.000 0.219 190 G C 1.630 176.513 174.900 -0.028 0.000 1.177 190 G CA 1.247 46.361 45.100 0.023 0.000 0.773 190 G HN 0.549 nan 8.290 nan 0.000 0.573 191 C N 0.291 119.560 119.300 -0.052 0.000 2.413 191 C HA 0.027 4.516 4.460 0.049 0.000 0.276 191 C C 2.857 177.931 174.990 0.141 0.000 1.248 191 C CA 0.574 59.605 59.018 0.022 0.000 1.742 191 C CB -1.051 26.841 27.740 0.253 0.000 2.017 191 C HN 0.479 nan 8.230 nan 0.000 0.481 192 I N 0.125 120.807 120.570 0.187 0.000 2.252 192 I HA -0.171 4.028 4.170 0.049 0.000 0.245 192 I C 2.460 178.693 176.117 0.193 0.000 1.102 192 I CA 1.352 62.742 61.300 0.151 0.000 1.385 192 I CB -0.572 37.440 38.000 0.018 0.000 1.064 192 I HN 0.250 nan 8.210 nan 0.000 0.414 193 F N 2.395 122.358 119.950 0.022 0.000 2.091 193 F HA -0.270 4.285 4.527 0.047 0.000 0.299 193 F C 2.416 178.208 175.800 -0.013 0.000 1.103 193 F CA 1.472 59.488 58.000 0.026 0.000 1.228 193 F CB -0.834 38.172 39.000 0.010 0.000 0.984 193 F HN 0.028 nan 8.300 nan 0.000 0.477 194 A N -0.154 122.537 122.820 -0.216 0.000 1.930 194 A HA -0.199 4.150 4.320 0.049 0.000 0.217 194 A C 2.265 179.737 177.584 -0.186 0.000 1.175 194 A CA 1.525 53.345 52.037 -0.362 0.000 0.627 194 A CB -1.018 17.735 19.000 -0.410 0.000 0.815 194 A HN 0.570 nan 8.150 nan 0.000 0.443 195 E N -0.507 119.650 120.200 -0.072 0.000 2.085 195 E HA -0.203 4.176 4.350 0.049 0.000 0.194 195 E C 2.030 178.643 176.600 0.022 0.000 0.994 195 E CA 1.476 57.869 56.400 -0.012 0.000 0.801 195 E CB -0.212 29.549 29.700 0.101 0.000 0.743 195 E HN 0.644 nan 8.360 nan 0.000 0.453 196 M N -0.109 119.540 119.600 0.081 0.000 2.117 196 M HA -0.157 4.352 4.480 0.049 0.000 0.262 196 M C 2.264 178.603 176.300 0.064 0.000 1.065 196 M CA 1.050 56.417 55.300 0.113 0.000 1.114 196 M CB 0.036 32.765 32.600 0.214 0.000 1.361 196 M HN 0.112 nan 8.290 nan 0.000 0.408 197 V N -0.093 119.834 119.914 0.022 0.000 2.379 197 V HA -0.191 3.958 4.120 0.049 0.000 0.245 197 V C 2.483 178.541 176.094 -0.060 0.000 1.044 197 V CA 2.242 64.530 62.300 -0.020 0.000 1.036 197 V CB -1.027 30.734 31.823 -0.103 0.000 0.664 197 V HN 0.623 nan 8.190 nan 0.000 0.453 198 T N -3.239 111.256 114.554 -0.099 0.000 3.057 198 T HA 0.077 4.457 4.350 0.049 0.000 0.254 198 T C 1.092 175.743 174.700 -0.082 0.000 1.094 198 T CA 0.239 62.275 62.100 -0.106 0.000 1.088 198 T CB -0.027 68.747 68.868 -0.157 0.000 0.934 198 T HN 0.380 nan 8.240 nan 0.000 0.497 199 R N -0.343 120.121 120.500 -0.059 0.000 3.776 199 R HA -0.086 4.283 4.340 0.049 0.000 0.312 199 R C -0.033 176.235 176.300 -0.054 0.000 1.181 199 R CA 0.748 56.823 56.100 -0.043 0.000 0.836 199 R CB -2.014 28.260 30.300 -0.042 0.000 1.324 199 R HN 0.538 nan 8.270 nan 0.000 0.501 200 R N -0.375 120.076 120.500 -0.082 0.000 2.626 200 R HA 0.645 5.014 4.340 0.049 0.000 0.274 200 R C -0.968 175.238 176.300 -0.156 0.000 1.031 200 R CA -0.101 55.928 56.100 -0.118 0.000 0.898 200 R CB 1.495 31.707 30.300 -0.147 0.000 1.222 200 R HN 0.171 nan 8.270 nan 0.000 0.455 201 A N 3.361 126.060 122.820 -0.202 0.000 2.540 201 A HA 0.019 4.368 4.320 0.049 0.000 0.239 201 A C 0.900 178.247 177.584 -0.396 0.000 1.061 201 A CA -0.113 51.750 52.037 -0.289 0.000 0.758 201 A CB 0.248 18.863 19.000 -0.642 0.000 0.991 201 A HN 0.755 nan 8.150 nan 0.000 0.502 202 L N 2.300 123.270 121.223 -0.422 0.000 2.005 202 L HA 0.112 4.481 4.340 0.049 0.000 0.207 202 L C 0.199 176.602 176.870 -0.779 0.000 1.072 202 L CA 1.940 56.363 54.840 -0.694 0.000 0.744 202 L CB -0.293 41.223 42.059 -0.905 0.000 0.895 202 L HN 0.620 nan 8.230 nan 0.000 0.433 203 F N 0.770 120.535 119.950 -0.308 0.000 2.564 203 F HA 0.393 4.953 4.527 0.054 0.000 0.361 203 F C -2.090 173.410 175.800 -0.500 0.000 1.161 203 F CA -2.712 55.114 58.000 -0.290 0.000 1.198 203 F CB 0.301 39.235 39.000 -0.110 0.000 1.424 203 F HN 0.014 nan 8.300 nan 0.000 0.517 204 P HA 0.144 nan 4.420 nan 0.000 0.220 204 P C 0.610 177.642 177.300 -0.447 0.000 1.806 204 P CA 0.173 62.560 63.100 -1.189 0.000 0.976 204 P CB 0.264 31.272 31.700 -1.154 0.000 1.952 205 G N 2.031 110.765 108.800 -0.109 0.000 2.442 205 G HA2 0.115 4.104 3.960 0.049 0.000 0.249 205 G HA3 0.115 4.104 3.960 0.049 0.000 0.249 205 G C 0.651 175.671 174.900 0.200 0.000 1.263 205 G CA -0.362 44.770 45.100 0.054 0.000 0.846 205 G HN 0.277 nan 8.290 nan 0.000 0.555 206 D N -0.899 119.560 120.400 0.099 0.000 2.360 206 D HA 0.066 4.735 4.640 0.049 0.000 0.210 206 D C 1.032 177.353 176.300 0.035 0.000 1.047 206 D CA 0.494 54.553 54.000 0.099 0.000 0.854 206 D CB 0.281 41.119 40.800 0.063 0.000 0.936 206 D HN 0.457 nan 8.370 nan 0.000 0.514 207 S N -1.642 114.056 115.700 -0.003 0.000 2.656 207 S HA 0.351 4.850 4.470 0.049 0.000 0.273 207 S C 0.492 175.045 174.600 -0.078 0.000 1.168 207 S CA -0.779 57.396 58.200 -0.041 0.000 0.817 207 S CB 1.653 64.816 63.200 -0.062 0.000 1.146 207 S HN -0.139 nan 8.310 nan 0.000 0.475 208 E N -0.246 119.897 120.200 -0.095 0.000 2.047 208 E HA -0.068 4.311 4.350 0.049 0.000 0.191 208 E C 1.653 178.119 176.600 -0.224 0.000 0.987 208 E CA 1.202 57.528 56.400 -0.122 0.000 0.799 208 E CB -0.250 29.395 29.700 -0.092 0.000 0.752 208 E HN 0.544 nan 8.360 nan 0.000 0.449 209 I N 1.810 122.209 120.570 -0.286 0.000 2.226 209 I HA -0.261 3.938 4.170 0.049 0.000 0.245 209 I C 1.898 177.641 176.117 -0.624 0.000 1.100 209 I CA 1.636 62.610 61.300 -0.545 0.000 1.374 209 I CB -0.246 37.438 38.000 -0.526 0.000 1.057 209 I HN 0.027 nan 8.210 nan 0.000 0.413 210 D N -0.772 119.420 120.400 -0.346 0.000 2.097 210 D HA -0.277 4.392 4.640 0.049 0.000 0.195 210 D C 2.173 178.362 176.300 -0.185 0.000 0.989 210 D CA 1.346 55.217 54.000 -0.215 0.000 0.827 210 D CB -0.116 40.620 40.800 -0.107 0.000 0.966 210 D HN 0.343 nan 8.370 nan 0.000 0.456 211 Q N -0.274 119.428 119.800 -0.163 0.000 2.045 211 Q HA -0.142 4.227 4.340 0.049 0.000 0.206 211 Q C 2.049 177.899 176.000 -0.250 0.000 0.991 211 Q CA 1.309 57.030 55.803 -0.137 0.000 0.851 211 Q CB -0.687 28.007 28.738 -0.074 0.000 0.911 211 Q HN 0.385 nan 8.270 nan 0.000 0.418 212 L N -0.639 120.368 121.223 -0.360 0.000 2.046 212 L HA -0.116 4.253 4.340 0.049 0.000 0.208 212 L C 1.927 178.373 176.870 -0.707 0.000 1.077 212 L CA 1.682 56.176 54.840 -0.577 0.000 0.747 212 L CB -0.629 41.039 42.059 -0.652 0.000 0.896 212 L HN 0.277 nan 8.230 nan 0.000 0.432 213 F N -0.221 119.324 119.950 -0.674 0.000 2.259 213 F HA -0.051 4.504 4.527 0.047 0.000 0.298 213 F C 2.594 178.097 175.800 -0.494 0.000 1.088 213 F CA 0.752 58.433 58.000 -0.531 0.000 1.358 213 F CB -0.955 37.898 39.000 -0.245 0.000 1.040 213 F HN 0.100 nan 8.300 nan 0.000 0.505 214 R N 0.234 120.621 120.500 -0.189 0.000 2.091 214 R HA -0.158 4.211 4.340 0.049 0.000 0.238 214 R C 2.244 178.442 176.300 -0.169 0.000 1.136 214 R CA 1.618 57.620 56.100 -0.163 0.000 0.959 214 R CB -0.574 29.689 30.300 -0.062 0.000 0.856 214 R HN 0.246 nan 8.270 nan 0.000 0.437 215 I N 0.013 120.351 120.570 -0.387 0.000 2.226 215 I HA -0.272 3.927 4.170 0.049 0.000 0.245 215 I C 1.779 177.994 176.117 0.164 0.000 1.100 215 I CA 1.050 62.055 61.300 -0.493 0.000 1.374 215 I CB -0.261 37.477 38.000 -0.437 0.000 1.057 215 I HN 0.048 nan 8.210 nan 0.000 0.413 216 F N 1.327 121.281 119.950 0.006 0.000 2.134 216 F HA -0.147 4.410 4.527 0.050 0.000 0.299 216 F C 2.673 178.478 175.800 0.008 0.000 1.097 216 F CA 1.232 59.309 58.000 0.128 0.000 1.264 216 F CB -1.222 37.903 39.000 0.208 0.000 1.001 216 F HN 0.034 nan 8.300 nan 0.000 0.479 217 R N -0.731 119.673 120.500 -0.160 0.000 2.096 217 R HA -0.099 4.270 4.340 0.049 0.000 0.235 217 R C 2.079 178.336 176.300 -0.072 0.000 1.127 217 R CA 1.784 57.651 56.100 -0.389 0.000 0.968 217 R CB -0.814 29.080 30.300 -0.677 0.000 0.861 217 R HN 0.236 nan 8.270 nan 0.000 0.440 218 T N 1.065 115.643 114.554 0.039 0.000 2.814 218 T HA 0.075 4.454 4.350 0.049 0.000 0.254 218 T C 1.692 176.476 174.700 0.140 0.000 1.037 218 T CA 0.785 62.941 62.100 0.093 0.000 1.143 218 T CB 0.105 69.110 68.868 0.229 0.000 0.866 218 T HN 0.096 nan 8.240 nan 0.000 0.431 219 L N 0.402 121.763 121.223 0.230 0.000 2.607 219 L HA 0.390 4.759 4.340 0.049 0.000 0.228 219 L C 1.054 178.149 176.870 0.375 0.000 1.123 219 L CA -0.295 54.710 54.840 0.274 0.000 0.890 219 L CB -0.279 41.901 42.059 0.201 0.000 1.103 219 L HN 0.419 nan 8.230 nan 0.000 0.468 220 G N 0.193 109.198 108.800 0.342 0.000 2.719 220 G HA2 -0.192 3.797 3.960 0.049 0.000 0.686 220 G HA3 -0.192 3.797 3.960 0.049 0.000 0.686 220 G C -0.247 174.784 174.900 0.219 0.000 1.201 220 G CA -0.869 44.406 45.100 0.291 0.000 0.768 220 G HN -0.069 nan 8.290 nan 0.000 0.629 221 T N 5.003 119.595 114.554 0.063 0.000 2.829 221 T HA 0.424 4.804 4.350 0.049 0.000 0.293 221 T C -1.187 173.303 174.700 -0.350 0.000 0.970 221 T CA 0.331 62.217 62.100 -0.356 0.000 1.168 221 T CB 0.812 69.537 68.868 -0.238 0.000 0.911 221 T HN 0.637 nan 8.240 nan 0.000 0.535 222 P HA 0.278 nan 4.420 nan 0.000 0.271 222 P C -0.832 176.335 177.300 -0.222 0.000 1.218 222 P CA -0.368 62.454 63.100 -0.464 0.000 0.780 222 P CB 0.754 32.017 31.700 -0.730 0.000 0.901 223 D N -0.389 119.950 120.400 -0.103 0.000 2.636 223 D HA 0.169 4.839 4.640 0.049 0.000 0.275 223 D C 0.811 177.073 176.300 -0.064 0.000 1.130 223 D CA -0.642 53.300 54.000 -0.095 0.000 1.031 223 D CB 0.202 40.972 40.800 -0.049 0.000 1.451 223 D HN 0.073 nan 8.370 nan 0.000 0.505 224 E N -0.377 119.769 120.200 -0.090 0.000 2.209 224 E HA -0.085 4.294 4.350 0.049 0.000 0.196 224 E C 1.966 178.574 176.600 0.013 0.000 0.993 224 E CA 0.650 57.015 56.400 -0.058 0.000 0.819 224 E CB -0.187 29.468 29.700 -0.076 0.000 0.745 224 E HN 0.378 nan 8.360 nan 0.000 0.477 225 V N 0.956 120.882 119.914 0.019 0.000 2.244 225 V HA -0.211 3.938 4.120 0.049 0.000 0.244 225 V C 2.577 178.713 176.094 0.071 0.000 1.042 225 V CA 1.927 64.249 62.300 0.037 0.000 1.006 225 V CB -0.667 31.175 31.823 0.032 0.000 0.641 225 V HN 0.267 nan 8.190 nan 0.000 0.446 226 V N -4.616 115.360 119.914 0.103 0.000 3.235 226 V HA 0.076 4.226 4.120 0.049 0.000 0.259 226 V C 0.752 176.981 176.094 0.225 0.000 1.133 226 V CA 0.439 62.826 62.300 0.145 0.000 1.128 226 V CB 0.055 31.992 31.823 0.191 0.000 0.757 226 V HN 0.614 nan 8.190 nan 0.000 0.469 227 W N 2.682 123.979 121.300 -0.005 0.000 2.162 227 W HA 0.592 5.281 4.660 0.048 0.000 0.292 227 W C -3.324 173.173 176.519 -0.036 0.000 0.998 227 W CA -3.328 54.016 57.345 -0.002 0.000 1.570 227 W CB 0.809 30.258 29.460 -0.018 0.000 1.644 227 W HN 0.128 nan 8.180 nan 0.000 0.360 228 P HA 0.235 nan 4.420 nan 0.000 0.263 228 P C 0.928 178.276 177.300 0.079 0.000 1.195 228 P CA 2.176 65.344 63.100 0.114 0.000 0.762 228 P CB 0.800 32.560 31.700 0.101 0.000 0.799 229 G N 1.931 110.684 108.800 -0.078 0.000 2.234 229 G HA2 -0.320 3.669 3.960 0.049 0.000 0.235 229 G HA3 -0.320 3.669 3.960 0.049 0.000 0.235 229 G C 1.025 175.696 174.900 -0.381 0.000 0.997 229 G CA 0.142 45.154 45.100 -0.147 0.000 0.623 229 G HN 0.497 nan 8.290 nan 0.000 0.514 230 V N 2.066 121.582 119.914 -0.664 0.000 2.324 230 V HA -0.183 3.966 4.120 0.049 0.000 0.250 230 V C 3.100 178.655 176.094 -0.898 0.000 1.060 230 V CA 4.159 65.812 62.300 -1.078 0.000 1.042 230 V CB -0.664 30.380 31.823 -1.298 0.000 0.650 230 V HN 1.233 nan 8.190 nan 0.000 0.450 231 T N -1.822 112.208 114.554 -0.874 0.000 3.077 231 T HA -0.079 4.300 4.350 0.049 0.000 0.269 231 T C 1.266 175.656 174.700 -0.516 0.000 1.146 231 T CA 1.273 62.721 62.100 -1.088 0.000 1.091 231 T CB -0.485 67.993 68.868 -0.651 0.000 0.892 231 T HN 0.788 nan 8.240 nan 0.000 0.533 232 S N -0.115 115.377 115.700 -0.347 0.000 2.664 232 S HA 0.441 4.941 4.470 0.049 0.000 0.245 232 S C 0.430 174.968 174.600 -0.104 0.000 1.019 232 S CA -0.912 57.192 58.200 -0.160 0.000 0.996 232 S CB -0.293 62.837 63.200 -0.117 0.000 0.878 232 S HN 0.272 nan 8.310 nan 0.000 0.493 233 M N 2.567 122.088 119.600 -0.132 0.000 2.238 233 M HA 0.255 4.764 4.480 0.049 0.000 0.347 233 M C -1.539 174.782 176.300 0.035 0.000 1.173 233 M CA -1.728 53.547 55.300 -0.043 0.000 1.147 233 M CB 0.208 32.761 32.600 -0.079 0.000 1.547 233 M HN -0.002 nan 8.290 nan 0.000 0.455 234 P HA -0.166 nan 4.420 nan 0.000 0.217 234 P C 0.333 177.663 177.300 0.049 0.000 1.151 234 P CA 1.569 64.695 63.100 0.043 0.000 0.849 234 P CB 0.179 31.904 31.700 0.041 0.000 0.787 235 D N -3.220 117.227 120.400 0.077 0.000 2.395 235 D HA 0.031 4.700 4.640 0.049 0.000 0.213 235 D C 0.252 176.610 176.300 0.097 0.000 1.110 235 D CA -0.341 53.706 54.000 0.078 0.000 0.835 235 D CB -0.241 40.617 40.800 0.096 0.000 0.965 235 D HN 0.213 nan 8.370 nan 0.000 0.505 236 Y N 2.360 122.646 120.300 -0.023 0.000 2.425 236 Y HA 0.099 4.678 4.550 0.048 0.000 0.331 236 Y C -0.015 175.646 175.900 -0.399 0.000 1.157 236 Y CA 0.110 58.142 58.100 -0.113 0.000 1.372 236 Y CB 0.501 38.895 38.460 -0.110 0.000 1.253 236 Y HN -0.382 nan 8.280 nan 0.000 0.536 237 K N 7.645 126.953 120.400 -1.820 0.000 2.426 237 K HA 0.255 4.604 4.320 0.049 0.000 0.254 237 K C -2.410 173.329 176.600 -1.436 0.000 0.936 237 K CA -1.873 53.626 56.287 -1.313 0.000 0.801 237 K CB 1.796 33.699 32.500 -0.995 0.000 1.139 237 K HN 0.379 nan 8.250 nan 0.000 0.424 238 P HA -0.124 nan 4.420 nan 0.000 0.225 238 P C 0.955 178.118 177.300 -0.227 0.000 1.148 238 P CA 0.949 63.896 63.100 -0.256 0.000 0.779 238 P CB 0.252 31.916 31.700 -0.059 0.000 0.780 239 S N -2.299 113.238 115.700 -0.271 0.000 2.607 239 S HA -0.008 4.491 4.470 0.049 0.000 0.224 239 S C 0.650 175.239 174.600 -0.018 0.000 0.969 239 S CA -0.196 57.926 58.200 -0.129 0.000 0.927 239 S CB -1.152 61.993 63.200 -0.091 0.000 0.772 239 S HN -0.148 nan 8.310 nan 0.000 0.533 240 F N 3.716 123.585 119.950 -0.135 0.000 2.629 240 F HA 0.311 4.869 4.527 0.051 0.000 0.377 240 F C -1.985 173.648 175.800 -0.279 0.000 1.101 240 F CA -2.606 55.328 58.000 -0.109 0.000 1.301 240 F CB -0.772 38.207 39.000 -0.035 0.000 1.062 240 F HN 0.076 nan 8.300 nan 0.000 0.583 241 P HA 0.050 nan 4.420 nan 0.000 0.268 241 P C -0.848 176.048 177.300 -0.673 0.000 1.205 241 P CA -0.124 62.543 63.100 -0.722 0.000 0.771 241 P CB 0.368 31.188 31.700 -1.466 0.000 0.858 242 K N 2.931 123.022 120.400 -0.515 0.000 2.231 242 K HA 0.180 4.529 4.320 0.049 0.000 0.255 242 K C -0.437 176.001 176.600 -0.269 0.000 1.108 242 K CA -0.264 55.846 56.287 -0.296 0.000 0.997 242 K CB 0.403 32.805 32.500 -0.163 0.000 1.549 242 K HN 0.485 nan 8.250 nan 0.000 0.419 243 W N 1.316 122.587 121.300 -0.047 0.000 2.316 243 W HA 0.315 5.008 4.660 0.055 0.000 0.321 243 W C 0.591 177.116 176.519 0.009 0.000 1.203 243 W CA -0.991 56.347 57.345 -0.012 0.000 1.214 243 W CB 0.833 30.299 29.460 0.010 0.000 1.169 243 W HN 0.419 nan 8.180 nan 0.000 0.561 244 A N 3.296 126.267 122.820 0.252 0.000 2.287 244 A HA 0.421 4.770 4.320 0.049 0.000 0.273 244 A C 0.246 177.939 177.584 0.182 0.000 1.091 244 A CA -0.608 51.531 52.037 0.171 0.000 0.817 244 A CB 0.357 19.430 19.000 0.120 0.000 1.069 244 A HN 0.688 nan 8.150 nan 0.000 0.492 245 R N 0.513 121.109 120.500 0.161 0.000 2.491 245 R HA 0.171 4.540 4.340 0.049 0.000 0.283 245 R C 0.351 176.724 176.300 0.121 0.000 1.072 245 R CA -0.020 56.179 56.100 0.163 0.000 1.048 245 R CB 0.369 30.778 30.300 0.181 0.000 0.983 245 R HN 0.870 nan 8.270 nan 0.000 0.450 246 Q N 3.320 123.179 119.800 0.098 0.000 2.230 246 Q HA 0.087 4.456 4.340 0.049 0.000 0.248 246 Q C -0.815 175.222 176.000 0.062 0.000 0.915 246 Q CA -0.858 54.977 55.803 0.053 0.000 0.900 246 Q CB 1.274 30.013 28.738 0.002 0.000 1.229 246 Q HN 0.550 nan 8.270 nan 0.000 0.439 247 D N 1.862 122.292 120.400 0.049 0.000 2.525 247 D HA -0.113 4.556 4.640 0.049 0.000 0.235 247 D C -0.064 176.268 176.300 0.054 0.000 1.137 247 D CA 0.321 54.362 54.000 0.068 0.000 0.868 247 D CB 0.320 41.143 40.800 0.038 0.000 1.180 247 D HN 0.654 nan 8.370 nan 0.000 0.465 248 F N 1.620 121.549 119.950 -0.035 0.000 2.325 248 F HA -0.171 4.387 4.527 0.052 0.000 0.299 248 F C 2.595 178.343 175.800 -0.087 0.000 1.090 248 F CA 1.319 59.277 58.000 -0.069 0.000 1.392 248 F CB 0.134 39.087 39.000 -0.079 0.000 1.053 248 F HN 0.453 nan 8.300 nan 0.000 0.521 249 S N -0.728 115.015 115.700 0.073 0.000 2.515 249 S HA -0.170 4.329 4.470 0.049 0.000 0.231 249 S C 1.934 176.501 174.600 -0.055 0.000 0.987 249 S CA 0.718 58.926 58.200 0.012 0.000 0.936 249 S CB -0.421 62.790 63.200 0.018 0.000 0.766 249 S HN 0.439 nan 8.310 nan 0.000 0.528 250 K N 0.881 121.230 120.400 -0.084 0.000 2.262 250 K HA 0.112 4.462 4.320 0.049 0.000 0.200 250 K C 1.646 178.133 176.600 -0.188 0.000 1.049 250 K CA 0.758 56.976 56.287 -0.115 0.000 0.979 250 K CB -0.032 32.412 32.500 -0.094 0.000 0.773 250 K HN 0.352 nan 8.250 nan 0.000 0.474 251 V N 1.068 120.807 119.914 -0.291 0.000 2.323 251 V HA -0.128 4.021 4.120 0.049 0.000 0.244 251 V C 1.446 177.327 176.094 -0.355 0.000 1.041 251 V CA 1.404 63.458 62.300 -0.411 0.000 1.025 251 V CB 0.237 31.621 31.823 -0.731 0.000 0.656 251 V HN 0.280 nan 8.190 nan 0.000 0.451 252 V N -3.564 116.169 119.914 -0.303 0.000 2.666 252 V HA 0.419 4.568 4.120 0.049 0.000 0.306 252 V C -1.684 174.314 176.094 -0.160 0.000 1.156 252 V CA -1.394 60.756 62.300 -0.249 0.000 1.274 252 V CB 0.195 31.835 31.823 -0.304 0.000 1.536 252 V HN 0.239 nan 8.190 nan 0.000 0.640 253 P HA -0.133 nan 4.420 nan 0.000 0.220 253 P C -1.156 176.106 177.300 -0.064 0.000 1.155 253 P CA 2.340 65.389 63.100 -0.085 0.000 0.880 253 P CB -1.084 30.568 31.700 -0.079 0.000 0.790 254 P HA -0.086 nan 4.420 nan 0.000 0.215 254 P C 0.553 177.837 177.300 -0.027 0.000 1.153 254 P CA 0.533 63.609 63.100 -0.040 0.000 0.853 254 P CB -0.377 31.300 31.700 -0.039 0.000 0.788 255 L N 1.539 122.729 121.223 -0.054 0.000 2.578 255 L HA -0.030 4.340 4.340 0.049 0.000 0.279 255 L C 0.585 177.443 176.870 -0.021 0.000 1.227 255 L CA 0.058 54.869 54.840 -0.048 0.000 0.900 255 L CB -0.701 41.270 42.059 -0.147 0.000 1.144 255 L HN 0.069 nan 8.230 nan 0.000 0.496 256 D N 1.675 122.090 120.400 0.024 0.000 2.384 256 D HA 0.028 4.697 4.640 0.049 0.000 0.244 256 D C 0.791 177.092 176.300 0.002 0.000 1.251 256 D CA -0.261 53.760 54.000 0.035 0.000 0.961 256 D CB 0.487 41.340 40.800 0.088 0.000 1.116 256 D HN 0.575 nan 8.370 nan 0.000 0.484 257 E N -0.383 119.826 120.200 0.014 0.000 2.150 257 E HA -0.177 4.202 4.350 0.049 0.000 0.193 257 E C 1.073 177.673 176.600 -0.000 0.000 0.985 257 E CA 1.246 57.644 56.400 -0.004 0.000 0.814 257 E CB -0.318 29.386 29.700 0.006 0.000 0.752 257 E HN 0.480 nan 8.360 nan 0.000 0.466 258 D N -0.472 119.963 120.400 0.059 0.000 2.106 258 D HA -0.139 4.530 4.640 0.049 0.000 0.191 258 D C 1.814 178.057 176.300 -0.095 0.000 0.997 258 D CA 1.705 55.788 54.000 0.139 0.000 0.834 258 D CB -0.762 40.219 40.800 0.302 0.000 0.956 258 D HN 0.386 nan 8.370 nan 0.000 0.448 259 G N 0.440 109.012 108.800 -0.381 0.000 2.402 259 G HA2 -0.254 3.736 3.960 0.049 0.000 0.216 259 G HA3 -0.254 3.736 3.960 0.049 0.000 0.216 259 G C 1.720 176.365 174.900 -0.426 0.000 1.162 259 G CA 0.379 44.951 45.100 -0.879 0.000 0.777 259 G HN 0.221 nan 8.290 nan 0.000 0.539 260 R N 0.752 121.102 120.500 -0.250 0.000 2.096 260 R HA -0.070 4.299 4.340 0.049 0.000 0.235 260 R C 3.097 179.225 176.300 -0.286 0.000 1.127 260 R CA 1.568 57.554 56.100 -0.189 0.000 0.968 260 R CB -0.415 29.844 30.300 -0.068 0.000 0.861 260 R HN 0.535 nan 8.270 nan 0.000 0.440 261 S N 1.277 116.855 115.700 -0.204 0.000 2.368 261 S HA -0.150 4.349 4.470 0.049 0.000 0.225 261 S C 2.032 176.508 174.600 -0.207 0.000 1.030 261 S CA 1.058 59.162 58.200 -0.160 0.000 0.999 261 S CB -0.316 62.899 63.200 0.026 0.000 0.844 261 S HN 0.261 nan 8.310 nan 0.000 0.459 262 L N 0.859 121.863 121.223 -0.365 0.000 2.056 262 L HA 0.171 4.540 4.340 0.049 0.000 0.207 262 L C 2.314 179.036 176.870 -0.246 0.000 1.078 262 L CA 1.482 56.012 54.840 -0.518 0.000 0.749 262 L CB -0.871 40.604 42.059 -0.974 0.000 0.901 262 L HN 0.387 nan 8.230 nan 0.000 0.433 263 L N -0.210 120.910 121.223 -0.170 0.000 2.013 263 L HA -0.249 4.120 4.340 0.049 0.000 0.212 263 L C 2.818 179.554 176.870 -0.223 0.000 1.073 263 L CA 2.365 57.138 54.840 -0.112 0.000 0.753 263 L CB -1.067 40.893 42.059 -0.165 0.000 0.890 263 L HN 0.646 nan 8.230 nan 0.000 0.432 264 S N -1.476 113.952 115.700 -0.454 0.000 2.383 264 S HA -0.285 4.214 4.470 0.049 0.000 0.229 264 S C 1.858 176.075 174.600 -0.638 0.000 1.030 264 S CA 1.460 59.281 58.200 -0.632 0.000 1.002 264 S CB -0.765 61.891 63.200 -0.907 0.000 0.829 264 S HN 0.714 nan 8.310 nan 0.000 0.467 265 Q N 0.086 119.603 119.800 -0.471 0.000 2.297 265 Q HA 0.176 4.545 4.340 0.049 0.000 0.204 265 Q C 2.093 177.961 176.000 -0.220 0.000 0.962 265 Q CA 1.055 56.621 55.803 -0.395 0.000 0.879 265 Q CB -0.273 28.413 28.738 -0.085 0.000 0.947 265 Q HN 0.652 nan 8.270 nan 0.000 0.462 266 M N -0.259 119.235 119.600 -0.178 0.000 2.506 266 M HA -0.003 4.506 4.480 0.049 0.000 0.260 266 M C 1.018 177.235 176.300 -0.138 0.000 1.104 266 M CA 0.896 56.148 55.300 -0.080 0.000 1.112 266 M CB 0.466 33.044 32.600 -0.037 0.000 1.401 266 M HN 0.120 nan 8.290 nan 0.000 0.473 267 L N -0.747 120.314 121.223 -0.269 0.000 2.965 267 L HA 0.205 4.574 4.340 0.049 0.000 0.254 267 L C -0.138 176.665 176.870 -0.111 0.000 1.220 267 L CA -0.489 54.130 54.840 -0.368 0.000 1.023 267 L CB -0.299 41.480 42.059 -0.468 0.000 1.355 267 L HN 0.130 nan 8.230 nan 0.000 0.545 268 H N -0.603 118.483 119.070 0.027 0.000 2.928 268 H HA -0.019 4.567 4.556 0.050 0.000 0.338 268 H C 0.565 175.913 175.328 0.034 0.000 1.047 268 H CA 0.404 56.466 56.048 0.023 0.000 1.435 268 H CB 0.850 30.617 29.762 0.008 0.000 1.428 268 H HN 0.043 nan 8.280 nan 0.000 0.590 269 Y N 0.715 121.089 120.300 0.123 0.000 2.114 269 Y HA -0.195 4.384 4.550 0.050 0.000 0.284 269 Y C 1.449 176.723 175.900 -1.044 0.000 1.143 269 Y CA 1.520 59.435 58.100 -0.309 0.000 1.135 269 Y CB -0.032 38.373 38.460 -0.091 0.000 0.980 269 Y HN 0.573 nan 8.280 nan 0.000 0.499 270 D N 0.705 120.714 120.400 -0.653 0.000 2.363 270 D HA 0.011 4.680 4.640 0.049 0.000 0.263 270 D C -1.944 174.168 176.300 -0.314 0.000 1.258 270 D CA -1.720 51.826 54.000 -0.755 0.000 0.907 270 D CB 1.161 41.778 40.800 -0.304 0.000 1.107 270 D HN 0.057 nan 8.370 nan 0.000 0.495 271 P HA -0.125 nan 4.420 nan 0.000 0.217 271 P C 0.951 178.261 177.300 0.016 0.000 1.148 271 P CA 0.861 63.936 63.100 -0.042 0.000 0.828 271 P CB 0.280 32.005 31.700 0.042 0.000 0.783 272 N N -0.551 118.156 118.700 0.013 0.000 2.309 272 N HA -0.091 4.679 4.740 0.049 0.000 0.182 272 N C 1.393 176.917 175.510 0.024 0.000 1.018 272 N CA 0.997 54.066 53.050 0.031 0.000 0.876 272 N CB -0.133 38.379 38.487 0.042 0.000 0.972 272 N HN 0.321 nan 8.380 nan 0.000 0.434 273 K N 0.590 120.988 120.400 -0.003 0.000 2.314 273 K HA 0.077 4.426 4.320 0.049 0.000 0.198 273 K C 0.811 177.480 176.600 0.114 0.000 1.045 273 K CA -0.194 56.087 56.287 -0.010 0.000 0.988 273 K CB 0.353 32.755 32.500 -0.162 0.000 0.783 273 K HN 0.027 nan 8.250 nan 0.000 0.484 274 R N 2.145 122.728 120.500 0.138 0.000 2.538 274 R HA 0.045 4.414 4.340 0.049 0.000 0.282 274 R C -0.083 176.307 176.300 0.149 0.000 1.009 274 R CA -0.005 56.206 56.100 0.185 0.000 1.063 274 R CB 0.183 30.576 30.300 0.155 0.000 0.945 274 R HN 0.102 nan 8.270 nan 0.000 0.414 275 I N 3.612 124.270 120.570 0.147 0.000 2.752 275 I HA -0.090 4.109 4.170 0.049 0.000 0.287 275 I C 0.378 176.569 176.117 0.122 0.000 1.188 275 I CA 0.522 61.899 61.300 0.128 0.000 1.427 275 I CB 0.721 38.791 38.000 0.117 0.000 1.365 275 I HN 0.822 nan 8.210 nan 0.000 0.585 276 S N 5.838 121.609 115.700 0.117 0.000 2.603 276 S HA 0.369 4.868 4.470 0.049 0.000 0.268 276 S C 1.059 175.739 174.600 0.133 0.000 1.317 276 S CA -0.163 58.111 58.200 0.124 0.000 1.012 276 S CB 1.698 64.961 63.200 0.106 0.000 0.926 276 S HN 0.806 nan 8.310 nan 0.000 0.539 277 A N 1.880 124.793 122.820 0.155 0.000 1.902 277 A HA -0.095 4.254 4.320 0.049 0.000 0.217 277 A C 2.171 179.796 177.584 0.069 0.000 1.181 277 A CA 1.802 53.906 52.037 0.112 0.000 0.623 277 A CB -0.962 18.103 19.000 0.108 0.000 0.818 277 A HN 0.973 nan 8.150 nan 0.000 0.443 278 K N -0.336 120.110 120.400 0.077 0.000 2.063 278 K HA -0.113 4.236 4.320 0.049 0.000 0.208 278 K C 2.110 178.757 176.600 0.078 0.000 1.048 278 K CA 1.333 57.654 56.287 0.056 0.000 0.928 278 K CB -0.323 32.212 32.500 0.058 0.000 0.713 278 K HN 0.371 nan 8.250 nan 0.000 0.442 279 A N 0.854 123.735 122.820 0.101 0.000 1.929 279 A HA -0.007 4.342 4.320 0.049 0.000 0.216 279 A C 2.286 179.979 177.584 0.181 0.000 1.176 279 A CA 1.537 53.649 52.037 0.126 0.000 0.628 279 A CB -0.667 18.404 19.000 0.119 0.000 0.816 279 A HN 0.469 nan 8.150 nan 0.000 0.444 280 A N -0.160 122.770 122.820 0.185 0.000 1.978 280 A HA -0.057 4.293 4.320 0.049 0.000 0.220 280 A C 2.071 179.890 177.584 0.391 0.000 1.170 280 A CA 1.415 53.612 52.037 0.267 0.000 0.636 280 A CB -0.588 18.537 19.000 0.208 0.000 0.810 280 A HN 0.484 nan 8.150 nan 0.000 0.448 281 L N -1.284 120.063 121.223 0.206 0.000 2.191 281 L HA -0.153 4.216 4.340 0.049 0.000 0.212 281 L C 2.643 179.719 176.870 0.343 0.000 1.103 281 L CA 0.978 55.894 54.840 0.127 0.000 0.769 281 L CB -0.255 41.750 42.059 -0.091 0.000 0.908 281 L HN 0.443 nan 8.230 nan 0.000 0.438 282 A N -2.145 120.857 122.820 0.303 0.000 2.308 282 A HA -0.011 4.338 4.320 0.049 0.000 0.217 282 A C 0.657 178.418 177.584 0.295 0.000 1.216 282 A CA -0.256 51.943 52.037 0.269 0.000 0.864 282 A CB -0.648 18.451 19.000 0.165 0.000 0.902 282 A HN 0.400 nan 8.150 nan 0.000 0.499 283 H N 0.581 119.828 119.070 0.294 0.000 2.972 283 H HA 0.134 4.721 4.556 0.050 0.000 0.343 283 H C -1.633 173.797 175.328 0.171 0.000 1.054 283 H CA -0.510 55.661 56.048 0.205 0.000 1.412 283 H CB 0.899 30.769 29.762 0.181 0.000 1.385 283 H HN 0.015 nan 8.280 nan 0.000 0.600 284 P HA -0.183 nan 4.420 nan 0.000 0.219 284 P C 1.128 178.525 177.300 0.163 0.000 1.146 284 P CA 0.887 63.999 63.100 0.019 0.000 0.808 284 P CB -0.053 31.585 31.700 -0.102 0.000 0.779 285 F N -0.367 119.664 119.950 0.135 0.000 2.192 285 F HA -0.171 4.384 4.527 0.046 0.000 0.301 285 F C 1.306 176.912 175.800 -0.323 0.000 1.079 285 F CA 1.346 59.237 58.000 -0.180 0.000 1.303 285 F CB -0.676 38.042 39.000 -0.470 0.000 1.024 285 F HN -0.157 nan 8.300 nan 0.000 0.494 286 F N 0.607 120.589 119.950 0.053 0.000 2.692 286 F HA 0.101 4.656 4.527 0.046 0.000 0.303 286 F C 2.061 177.751 175.800 -0.183 0.000 1.114 286 F CA 0.215 58.118 58.000 -0.161 0.000 1.361 286 F CB -1.232 37.778 39.000 0.016 0.000 1.063 286 F HN 0.126 nan 8.300 nan 0.000 0.550 287 Q N 0.871 120.674 119.800 0.006 0.000 2.045 287 Q HA -0.232 4.138 4.340 0.049 0.000 0.206 287 Q C 0.916 176.869 176.000 -0.078 0.000 0.991 287 Q CA 2.269 58.060 55.803 -0.020 0.000 0.851 287 Q CB -0.751 27.978 28.738 -0.014 0.000 0.911 287 Q HN 0.382 nan 8.270 nan 0.000 0.418 288 D N 0.583 120.909 120.400 -0.124 0.000 2.395 288 D HA 0.086 4.755 4.640 0.049 0.000 0.226 288 D C 0.041 176.235 176.300 -0.178 0.000 1.146 288 D CA -0.441 53.480 54.000 -0.131 0.000 0.830 288 D CB -0.081 40.650 40.800 -0.115 0.000 0.958 288 D HN 0.185 nan 8.370 nan 0.000 0.501 289 V N 1.340 121.114 119.914 -0.232 0.000 2.763 289 V HA 0.308 4.457 4.120 0.049 0.000 0.306 289 V C 0.470 176.415 176.094 -0.249 0.000 1.059 289 V CA 0.897 63.016 62.300 -0.301 0.000 1.138 289 V CB 0.775 32.266 31.823 -0.554 0.000 0.940 289 V HN 0.631 nan 8.190 nan 0.000 0.489 290 T N 3.218 117.655 114.554 -0.195 0.000 2.716 290 T HA 0.489 4.868 4.350 0.049 0.000 0.286 290 T C -0.623 174.017 174.700 -0.100 0.000 1.052 290 T CA -0.859 61.162 62.100 -0.131 0.000 1.024 290 T CB 1.645 70.455 68.868 -0.097 0.000 1.349 290 T HN 0.625 nan 8.240 nan 0.000 0.525 291 K N 1.909 122.271 120.400 -0.063 0.000 2.624 291 K HA 0.440 4.789 4.320 0.049 0.000 0.200 291 K C -2.674 173.905 176.600 -0.036 0.000 1.036 291 K CA -1.616 54.650 56.287 -0.036 0.000 1.029 291 K CB 0.468 32.963 32.500 -0.008 0.000 1.317 291 K HN 0.426 nan 8.250 nan 0.000 0.555 292 P HA 0.066 nan 4.420 nan 0.000 0.274 292 P C -0.854 176.425 177.300 -0.035 0.000 1.246 292 P CA -0.723 62.348 63.100 -0.049 0.000 0.795 292 P CB 0.865 32.522 31.700 -0.072 0.000 1.006 293 V N -1.263 118.644 119.914 -0.012 0.000 2.435 293 V HA 0.649 4.798 4.120 0.049 0.000 0.290 293 V C -2.264 173.844 176.094 0.024 0.000 1.030 293 V CA -1.997 60.305 62.300 0.003 0.000 0.881 293 V CB 0.783 32.613 31.823 0.012 0.000 0.983 293 V HN 0.465 nan 8.190 nan 0.000 0.445 294 P HA 0.351 nan 4.420 nan 0.000 0.279 294 P C -1.208 176.164 177.300 0.120 0.000 1.252 294 P CA -0.143 62.994 63.100 0.061 0.000 0.811 294 P CB 0.683 32.304 31.700 -0.130 0.000 1.035 295 H N 0.840 119.989 119.070 0.132 0.000 2.594 295 H HA 0.461 5.044 4.556 0.046 0.000 0.304 295 H C -0.679 174.746 175.328 0.162 0.000 1.068 295 H CA -0.191 55.925 56.048 0.112 0.000 1.308 295 H CB -0.122 29.699 29.762 0.097 0.000 1.409 295 H HN 0.197 nan 8.280 nan 0.000 0.460 296 L N 4.472 125.508 121.223 -0.312 0.000 2.346 296 L HA 0.646 5.016 4.340 0.049 0.000 0.276 296 L C 0.266 177.010 176.870 -0.211 0.000 1.006 296 L CA -0.999 53.754 54.840 -0.144 0.000 0.817 296 L CB 1.509 43.490 42.059 -0.130 0.000 1.272 296 L HN 0.676 nan 8.230 nan 0.000 0.421 297 R N 4.560 125.028 120.500 -0.053 0.000 2.265 297 R HA 0.768 5.137 4.340 0.049 0.000 0.328 297 R C -1.006 175.293 176.300 -0.002 0.000 0.969 297 R CA -0.349 55.730 56.100 -0.034 0.000 0.832 297 R CB 0.557 30.872 30.300 0.025 0.000 1.139 297 R HN 0.626 nan 8.270 nan 0.000 0.457 298 L N 0.000 121.209 121.223 -0.023 0.000 2.949 298 L HA 0.000 4.369 4.340 0.049 0.000 0.249 298 L CA 0.000 54.846 54.840 0.009 0.000 0.813 298 L CB 0.000 42.029 42.059 -0.049 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502