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 1sxq_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIAIINMGN NVINFKTVPS SETIYLFKVI SEMGLNVDII SLKNGVYTKS DATA SEQUENCE FDEVDVNDYD RLIVVNSSIN FFGGKPNLAI LSAQKFMAKY KSKIYYLFTD DATA SEQUENCE IRLPFSQSWP NVKNRPWAYL YTEEELLIKS PIKVISQGIN LDIAKAAHKK DATA SEQUENCE VDNVIEFEYF PIEQYKIHMN DFQLSKPTKK TLDVIYGGSF RSGQRESKMV DATA SEQUENCE EFLFDTGLNI EFFGNAREKQ FKNPKYPWTK APVFTGKIPM NMVSEKNSQA DATA SEQUENCE IAALIIGDKN YNDNFITLRV WETMASDAVM LIDEEFDTKH RIINDARFYV DATA SEQUENCE NNRAELIDRV NELKHSDVLR KEMLSIQHDI LNKTRAKKAE WQDAFKKAID DATA SEQUENCE L 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 0.000 176.329 176.300 0.048 0.000 1.140 1 M CA 0.000 55.315 55.300 0.026 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 K N 4.892 125.339 120.400 0.078 0.000 2.376 2 K HA 0.853 5.174 4.320 0.001 0.000 0.257 2 K C -1.715 175.049 176.600 0.273 0.000 0.939 2 K CA -0.243 56.125 56.287 0.134 0.000 0.809 2 K CB 1.161 33.677 32.500 0.027 0.000 1.121 2 K HN 0.786 nan 8.250 nan 0.000 0.425 3 I N 2.882 123.621 120.570 0.281 0.000 2.493 3 I HA 0.607 4.778 4.170 0.001 0.000 0.298 3 I C -0.392 175.850 176.117 0.208 0.000 0.998 3 I CA -1.170 60.270 61.300 0.234 0.000 1.137 3 I CB 2.106 40.173 38.000 0.112 0.000 1.310 3 I HN 0.688 nan 8.210 nan 0.000 0.445 4 A N 6.967 129.768 122.820 -0.032 0.000 2.342 4 A HA 0.825 5.146 4.320 0.001 0.000 0.323 4 A C -1.013 176.491 177.584 -0.133 0.000 1.125 4 A CA -0.514 51.321 52.037 -0.337 0.000 0.785 4 A CB 1.390 19.862 19.000 -0.880 0.000 1.221 4 A HN 0.738 nan 8.150 nan 0.000 0.463 5 I N 3.403 123.916 120.570 -0.095 0.000 2.582 5 I HA 0.752 4.923 4.170 0.001 0.000 0.292 5 I C -1.072 175.005 176.117 -0.067 0.000 1.066 5 I CA -1.177 60.108 61.300 -0.026 0.000 1.053 5 I CB 1.480 39.505 38.000 0.041 0.000 1.241 5 I HN 0.771 nan 8.210 nan 0.000 0.421 6 I N 4.123 124.688 120.570 -0.008 0.000 2.994 6 I HA 0.527 4.698 4.170 0.001 0.000 0.306 6 I C -1.706 174.448 176.117 0.061 0.000 1.195 6 I CA -0.858 60.444 61.300 0.003 0.000 1.001 6 I CB 2.168 40.229 38.000 0.102 0.000 1.244 6 I HN 0.490 nan 8.210 nan 0.000 0.437 7 N N 4.024 122.765 118.700 0.068 0.000 2.438 7 N HA 0.291 5.032 4.740 0.001 0.000 0.282 7 N C 0.120 175.722 175.510 0.154 0.000 1.037 7 N CA -0.498 52.607 53.050 0.091 0.000 0.942 7 N CB 2.111 40.634 38.487 0.059 0.000 1.136 7 N HN 0.978 nan 8.380 nan 0.000 0.481 8 M N 2.533 122.240 119.600 0.178 0.000 2.476 8 M HA 0.076 4.556 4.480 0.001 0.000 0.262 8 M C 0.798 177.195 176.300 0.161 0.000 1.079 8 M CA 1.296 56.725 55.300 0.215 0.000 1.104 8 M CB 0.216 33.007 32.600 0.319 0.000 1.409 8 M HN 0.680 nan 8.290 nan 0.000 0.467 9 G N -0.294 108.586 108.800 0.133 0.000 4.596 9 G HA2 0.210 4.171 3.960 0.001 0.000 0.276 9 G HA3 0.210 4.171 3.960 0.001 0.000 0.276 9 G C -1.165 173.792 174.900 0.095 0.000 1.013 9 G CA -0.511 44.646 45.100 0.095 0.000 0.778 9 G HN 0.393 nan 8.290 nan 0.000 0.389 10 N N 0.428 119.187 118.700 0.098 0.000 2.260 10 N HA 0.326 5.067 4.740 0.001 0.000 0.293 10 N C -1.094 174.453 175.510 0.063 0.000 1.058 10 N CA -0.815 52.282 53.050 0.078 0.000 0.824 10 N CB 1.508 40.036 38.487 0.070 0.000 1.551 10 N HN 0.030 nan 8.380 nan 0.000 0.475 11 N N 0.517 119.247 118.700 0.050 0.000 2.479 11 N HA 0.176 4.916 4.740 0.001 0.000 0.257 11 N C -1.294 174.205 175.510 -0.019 0.000 1.232 11 N CA 0.045 53.109 53.050 0.024 0.000 0.920 11 N CB 0.628 39.129 38.487 0.023 0.000 1.105 11 N HN 0.236 nan 8.380 nan 0.000 0.444 12 V N 5.267 125.143 119.914 -0.062 0.000 2.409 12 V HA 0.403 4.524 4.120 0.001 0.000 0.291 12 V C 0.796 176.823 176.094 -0.113 0.000 1.020 12 V CA -0.324 61.912 62.300 -0.108 0.000 0.848 12 V CB 0.970 32.703 31.823 -0.150 0.000 0.990 12 V HN 0.708 nan 8.190 nan 0.000 0.430 13 I N 2.925 123.430 120.570 -0.109 0.000 3.680 13 I HA 0.245 4.416 4.170 0.001 0.000 0.261 13 I C 0.521 176.603 176.117 -0.057 0.000 1.121 13 I CA 0.107 61.364 61.300 -0.072 0.000 1.429 13 I CB 0.918 38.891 38.000 -0.045 0.000 1.719 13 I HN 0.769 nan 8.210 nan 0.000 0.413 14 N N -0.150 118.479 118.700 -0.120 0.000 3.550 14 N HA 0.278 5.018 4.740 0.001 0.000 0.345 14 N C -0.551 174.732 175.510 -0.378 0.000 1.647 14 N CA -0.569 52.381 53.050 -0.166 0.000 0.737 14 N CB 0.137 38.654 38.487 0.050 0.000 2.178 14 N HN -0.106 nan 8.380 nan 0.000 0.638 15 F N -0.801 119.148 119.950 -0.001 0.000 2.645 15 F HA 0.452 4.979 4.527 0.001 0.000 0.300 15 F C 1.425 177.247 175.800 0.035 0.000 1.115 15 F CA -0.331 57.663 58.000 -0.010 0.000 1.355 15 F CB 0.222 39.201 39.000 -0.035 0.000 1.026 15 F HN 0.279 nan 8.300 nan 0.000 0.536 16 K N 0.295 120.773 120.400 0.130 0.000 2.217 16 K HA -0.009 4.312 4.320 0.001 0.000 0.202 16 K C 0.895 177.554 176.600 0.098 0.000 1.051 16 K CA 0.806 57.159 56.287 0.109 0.000 0.952 16 K CB -0.222 32.322 32.500 0.073 0.000 0.736 16 K HN 0.276 nan 8.250 nan 0.000 0.453 17 T N -3.812 110.788 114.554 0.075 0.000 2.887 17 T HA 0.321 4.672 4.350 0.001 0.000 0.288 17 T C 1.132 175.890 174.700 0.097 0.000 1.021 17 T CA -0.938 61.209 62.100 0.078 0.000 1.000 17 T CB 1.809 70.706 68.868 0.049 0.000 1.034 17 T HN -0.234 nan 8.240 nan 0.000 0.467 18 V N 2.354 122.339 119.914 0.119 0.000 2.295 18 V HA -0.027 4.094 4.120 0.001 0.000 0.246 18 V C -0.658 175.514 176.094 0.129 0.000 1.049 18 V CA 1.464 63.852 62.300 0.147 0.000 1.024 18 V CB -1.556 30.354 31.823 0.144 0.000 0.648 18 V HN 0.729 nan 8.190 nan 0.000 0.447 19 P HA -0.138 nan 4.420 nan 0.000 0.217 19 P C 2.116 179.437 177.300 0.036 0.000 1.150 19 P CA 1.949 65.099 63.100 0.082 0.000 0.832 19 P CB -0.067 31.679 31.700 0.076 0.000 0.787 20 S N -1.135 114.561 115.700 -0.006 0.000 2.355 20 S HA -0.131 4.339 4.470 0.001 0.000 0.222 20 S C 2.111 176.598 174.600 -0.190 0.000 1.031 20 S CA 1.831 59.968 58.200 -0.105 0.000 0.993 20 S CB -1.075 62.049 63.200 -0.127 0.000 0.859 20 S HN 0.020 nan 8.310 nan 0.000 0.453 21 S N 1.369 117.005 115.700 -0.108 0.000 2.359 21 S HA -0.153 4.318 4.470 0.001 0.000 0.223 21 S C 1.800 176.499 174.600 0.165 0.000 1.039 21 S CA 1.643 59.821 58.200 -0.036 0.000 1.042 21 S CB -0.580 62.836 63.200 0.360 0.000 0.915 21 S HN 0.630 nan 8.310 nan 0.000 0.439 22 E N 0.376 120.717 120.200 0.234 0.000 2.085 22 E HA -0.129 4.221 4.350 0.001 0.000 0.194 22 E C 2.215 178.849 176.600 0.057 0.000 0.994 22 E CA 1.597 58.145 56.400 0.247 0.000 0.801 22 E CB -0.325 29.514 29.700 0.231 0.000 0.743 22 E HN 0.457 nan 8.360 nan 0.000 0.453 23 T N 1.202 115.754 114.554 -0.003 0.000 2.746 23 T HA -0.106 4.245 4.350 0.001 0.000 0.267 23 T C 1.979 176.627 174.700 -0.086 0.000 1.039 23 T CA 0.890 62.960 62.100 -0.050 0.000 1.142 23 T CB -0.146 68.681 68.868 -0.068 0.000 0.866 23 T HN 0.115 nan 8.240 nan 0.000 0.444 24 I N -0.375 120.072 120.570 -0.206 0.000 2.315 24 I HA -0.131 4.039 4.170 0.001 0.000 0.248 24 I C 2.150 178.217 176.117 -0.082 0.000 1.117 24 I CA 1.285 62.416 61.300 -0.282 0.000 1.404 24 I CB -0.382 37.129 38.000 -0.816 0.000 1.071 24 I HN 0.175 nan 8.210 nan 0.000 0.419 25 Y N 0.930 121.187 120.300 -0.071 0.000 2.181 25 Y HA -0.206 4.344 4.550 0.001 0.000 0.288 25 Y C 2.393 178.106 175.900 -0.311 0.000 1.146 25 Y CA 1.415 59.440 58.100 -0.125 0.000 1.164 25 Y CB -0.565 37.788 38.460 -0.179 0.000 0.982 25 Y HN 0.064 nan 8.280 nan 0.000 0.515 26 L N -1.708 119.377 121.223 -0.230 0.000 2.046 26 L HA -0.236 4.105 4.340 0.001 0.000 0.208 26 L C 2.334 179.156 176.870 -0.081 0.000 1.077 26 L CA 1.410 56.103 54.840 -0.245 0.000 0.747 26 L CB -0.739 41.213 42.059 -0.179 0.000 0.896 26 L HN 0.220 nan 8.230 nan 0.000 0.432 27 F N 1.092 120.964 119.950 -0.131 0.000 2.095 27 F HA -0.256 4.271 4.527 0.001 0.000 0.298 27 F C 2.391 178.162 175.800 -0.049 0.000 1.104 27 F CA 1.703 59.653 58.000 -0.083 0.000 1.232 27 F CB -0.229 38.715 39.000 -0.095 0.000 0.987 27 F HN -0.137 nan 8.300 nan 0.000 0.475 28 K N -0.043 120.198 120.400 -0.265 0.000 2.025 28 K HA -0.134 4.187 4.320 0.001 0.000 0.207 28 K C 2.182 178.666 176.600 -0.193 0.000 1.049 28 K CA 1.484 57.586 56.287 -0.308 0.000 0.933 28 K CB -0.830 31.648 32.500 -0.037 0.000 0.714 28 K HN 0.283 nan 8.250 nan 0.000 0.438 29 V N 1.708 121.571 119.914 -0.085 0.000 2.515 29 V HA -0.201 3.920 4.120 0.001 0.000 0.250 29 V C 1.901 177.950 176.094 -0.075 0.000 1.058 29 V CA 1.479 63.774 62.300 -0.009 0.000 1.064 29 V CB -0.197 31.692 31.823 0.111 0.000 0.675 29 V HN 0.270 nan 8.190 nan 0.000 0.461 30 I N -0.585 119.884 120.570 -0.168 0.000 2.252 30 I HA -0.169 4.002 4.170 0.001 0.000 0.245 30 I C 2.543 178.580 176.117 -0.132 0.000 1.102 30 I CA 1.607 62.818 61.300 -0.150 0.000 1.385 30 I CB -0.405 37.534 38.000 -0.101 0.000 1.064 30 I HN 0.251 nan 8.210 nan 0.000 0.414 31 S N 0.376 115.927 115.700 -0.248 0.000 2.382 31 S HA -0.196 4.275 4.470 0.001 0.000 0.228 31 S C 1.746 176.266 174.600 -0.133 0.000 1.027 31 S CA 1.268 59.321 58.200 -0.245 0.000 0.991 31 S CB -0.303 62.616 63.200 -0.468 0.000 0.823 31 S HN 0.471 nan 8.310 nan 0.000 0.469 32 E N 1.144 121.279 120.200 -0.109 0.000 2.418 32 E HA -0.029 4.321 4.350 0.001 0.000 0.197 32 E C 1.501 178.093 176.600 -0.013 0.000 1.026 32 E CA 0.636 57.010 56.400 -0.043 0.000 0.862 32 E CB -0.221 29.471 29.700 -0.014 0.000 0.799 32 E HN 0.702 nan 8.360 nan 0.000 0.518 33 M N -2.348 117.243 119.600 -0.015 0.000 2.493 33 M HA 0.379 4.860 4.480 0.001 0.000 0.244 33 M C 0.917 177.212 176.300 -0.008 0.000 1.182 33 M CA 0.532 55.834 55.300 0.002 0.000 0.981 33 M CB 0.454 33.061 32.600 0.013 0.000 1.551 33 M HN 0.019 nan 8.290 nan 0.000 0.476 34 G N 1.707 110.496 108.800 -0.018 0.000 2.136 34 G HA2 -0.191 3.770 3.960 0.001 0.000 0.242 34 G HA3 -0.191 3.770 3.960 0.001 0.000 0.242 34 G C -0.282 174.610 174.900 -0.014 0.000 0.989 34 G CA -0.065 45.026 45.100 -0.015 0.000 0.682 34 G HN 0.521 nan 8.290 nan 0.000 0.522 35 L N -0.009 121.203 121.223 -0.017 0.000 2.343 35 L HA 0.415 4.756 4.340 0.001 0.000 0.275 35 L C 0.706 177.579 176.870 0.005 0.000 1.056 35 L CA -0.815 54.023 54.840 -0.003 0.000 0.804 35 L CB 1.550 43.612 42.059 0.006 0.000 1.203 35 L HN 0.244 nan 8.230 nan 0.000 0.440 36 N N 1.759 120.480 118.700 0.035 0.000 2.415 36 N HA 0.360 5.101 4.740 0.001 0.000 0.246 36 N C -1.291 174.292 175.510 0.121 0.000 1.078 36 N CA -0.277 52.813 53.050 0.067 0.000 0.942 36 N CB 1.107 39.633 38.487 0.065 0.000 1.140 36 N HN 0.336 nan 8.380 nan 0.000 0.501 37 V N 2.993 122.997 119.914 0.151 0.000 2.876 37 V HA 0.495 4.615 4.120 0.001 0.000 0.312 37 V C -1.469 174.851 176.094 0.377 0.000 1.085 37 V CA -0.658 61.781 62.300 0.232 0.000 0.945 37 V CB 2.197 34.126 31.823 0.176 0.000 1.017 37 V HN 0.590 nan 8.190 nan 0.000 0.428 38 D N 4.640 125.214 120.400 0.291 0.000 2.457 38 D HA 0.533 5.174 4.640 0.001 0.000 0.240 38 D C -0.563 175.717 176.300 -0.033 0.000 1.041 38 D CA -0.055 54.046 54.000 0.167 0.000 0.861 38 D CB 2.530 43.439 40.800 0.182 0.000 1.394 38 D HN 0.518 nan 8.370 nan 0.000 0.473 39 I N 2.109 122.529 120.570 -0.249 0.000 2.353 39 I HA 0.247 4.418 4.170 0.001 0.000 0.293 39 I C -0.211 175.693 176.117 -0.354 0.000 0.992 39 I CA -0.668 60.447 61.300 -0.308 0.000 1.268 39 I CB 1.098 38.835 38.000 -0.439 0.000 1.387 39 I HN 0.066 nan 8.210 nan 0.000 0.478 40 I N 5.272 125.580 120.570 -0.437 0.000 2.378 40 I HA 0.427 4.598 4.170 0.001 0.000 0.291 40 I C 0.155 175.694 176.117 -0.963 0.000 0.992 40 I CA 0.022 60.903 61.300 -0.697 0.000 1.154 40 I CB 1.081 38.556 38.000 -0.874 0.000 1.315 40 I HN 0.527 nan 8.210 nan 0.000 0.448 41 S N 4.284 119.382 115.700 -1.003 0.000 2.911 41 S HA 0.615 5.086 4.470 0.001 0.000 0.319 41 S C 1.117 175.247 174.600 -0.784 0.000 1.154 41 S CA -0.590 57.091 58.200 -0.864 0.000 0.857 41 S CB 1.049 64.023 63.200 -0.375 0.000 1.279 41 S HN 0.538 nan 8.310 nan 0.000 0.593 42 L N 0.589 121.682 121.223 -0.217 0.000 2.046 42 L HA 0.066 4.407 4.340 0.001 0.000 0.208 42 L C 0.575 177.418 176.870 -0.046 0.000 1.077 42 L CA 1.350 56.203 54.840 0.022 0.000 0.747 42 L CB -0.331 41.776 42.059 0.079 0.000 0.896 42 L HN 0.423 nan 8.230 nan 0.000 0.432 43 K N -0.754 119.583 120.400 -0.104 0.000 2.444 43 K HA 0.239 4.559 4.320 0.001 0.000 0.252 43 K C -0.569 175.956 176.600 -0.125 0.000 0.993 43 K CA -0.907 55.329 56.287 -0.085 0.000 0.847 43 K CB 1.609 34.079 32.500 -0.049 0.000 1.340 43 K HN -0.140 nan 8.250 nan 0.000 0.446 44 N N 0.579 119.221 118.700 -0.097 0.000 2.518 44 N HA 0.236 4.977 4.740 0.001 0.000 0.266 44 N C -0.666 174.781 175.510 -0.106 0.000 1.196 44 N CA 0.526 53.514 53.050 -0.105 0.000 0.947 44 N CB 1.064 39.509 38.487 -0.071 0.000 1.098 44 N HN 0.735 nan 8.380 nan 0.000 0.450 45 G N 0.773 109.495 108.800 -0.130 0.000 2.682 45 G HA2 0.253 4.214 3.960 0.001 0.000 0.303 45 G HA3 0.253 4.214 3.960 0.001 0.000 0.303 45 G C 0.698 175.482 174.900 -0.193 0.000 1.341 45 G CA -0.363 44.654 45.100 -0.139 0.000 0.784 45 G HN 0.295 nan 8.290 nan 0.000 0.497 46 V N -0.483 119.273 119.914 -0.263 0.000 2.324 46 V HA -0.176 3.945 4.120 0.001 0.000 0.250 46 V C 1.816 177.552 176.094 -0.596 0.000 1.060 46 V CA 1.975 63.995 62.300 -0.466 0.000 1.042 46 V CB -0.713 30.701 31.823 -0.680 0.000 0.650 46 V HN 0.594 nan 8.190 nan 0.000 0.450 47 Y N -0.365 119.813 120.300 -0.203 0.000 2.500 47 Y HA 0.321 4.872 4.550 0.001 0.000 0.246 47 Y C 0.992 176.606 175.900 -0.476 0.000 1.146 47 Y CA 0.010 57.894 58.100 -0.359 0.000 1.230 47 Y CB 0.199 38.421 38.460 -0.397 0.000 1.214 47 Y HN 0.378 nan 8.280 nan 0.000 0.526 48 T N -2.424 111.993 114.554 -0.227 0.000 2.901 48 T HA 0.656 5.007 4.350 0.001 0.000 0.293 48 T C -0.804 173.769 174.700 -0.211 0.000 1.084 48 T CA -1.040 60.904 62.100 -0.261 0.000 1.008 48 T CB 2.947 71.659 68.868 -0.261 0.000 1.170 48 T HN -0.093 nan 8.240 nan 0.000 0.509 49 K N 0.897 121.159 120.400 -0.231 0.000 2.281 49 K HA 0.662 4.982 4.320 0.001 0.000 0.242 49 K C -0.098 176.342 176.600 -0.266 0.000 0.971 49 K CA -0.923 55.260 56.287 -0.174 0.000 0.834 49 K CB 2.032 34.475 32.500 -0.096 0.000 1.181 49 K HN 0.874 nan 8.250 nan 0.000 0.435 50 S N 0.329 115.915 115.700 -0.191 0.000 2.610 50 S HA 0.218 4.689 4.470 0.001 0.000 0.273 50 S C 0.862 175.341 174.600 -0.201 0.000 1.274 50 S CA -0.526 57.542 58.200 -0.220 0.000 1.023 50 S CB 0.283 63.438 63.200 -0.075 0.000 0.962 50 S HN 0.478 nan 8.310 nan 0.000 0.523 51 F N 1.093 120.963 119.950 -0.133 0.000 2.161 51 F HA -0.063 4.465 4.527 0.001 0.000 0.300 51 F C 2.025 177.849 175.800 0.039 0.000 1.089 51 F CA 1.399 59.306 58.000 -0.154 0.000 1.282 51 F CB -0.617 38.315 39.000 -0.113 0.000 1.010 51 F HN 0.530 nan 8.300 nan 0.000 0.485 52 D N -0.116 120.415 120.400 0.219 0.000 2.224 52 D HA -0.144 4.497 4.640 0.001 0.000 0.205 52 D C 1.986 178.367 176.300 0.135 0.000 0.965 52 D CA 1.314 55.416 54.000 0.169 0.000 0.852 52 D CB -0.416 40.456 40.800 0.120 0.000 0.947 52 D HN 0.570 nan 8.370 nan 0.000 0.494 53 E N 0.429 120.690 120.200 0.101 0.000 2.474 53 E HA 0.035 4.386 4.350 0.001 0.000 0.194 53 E C 0.698 177.372 176.600 0.124 0.000 1.041 53 E CA -0.003 56.449 56.400 0.087 0.000 0.874 53 E CB 0.308 30.034 29.700 0.044 0.000 0.914 53 E HN 0.138 nan 8.360 nan 0.000 0.498 54 V N -1.900 118.130 119.914 0.193 0.000 3.019 54 V HA 0.487 4.608 4.120 0.001 0.000 0.317 54 V C -0.747 175.563 176.094 0.360 0.000 1.094 54 V CA -1.151 61.319 62.300 0.282 0.000 1.000 54 V CB 1.981 34.042 31.823 0.398 0.000 1.060 54 V HN 0.038 nan 8.190 nan 0.000 0.443 55 D N 0.515 121.117 120.400 0.336 0.000 2.362 55 D HA 0.428 5.068 4.640 0.001 0.000 0.247 55 D C 0.777 177.275 176.300 0.331 0.000 1.050 55 D CA -0.364 53.798 54.000 0.270 0.000 0.839 55 D CB 2.516 43.398 40.800 0.137 0.000 1.283 55 D HN 0.353 nan 8.370 nan 0.000 0.477 56 V N 4.181 124.215 119.914 0.199 0.000 2.231 56 V HA -0.331 3.789 4.120 0.001 0.000 0.248 56 V C 2.001 178.251 176.094 0.259 0.000 1.054 56 V CA 2.502 64.882 62.300 0.133 0.000 1.015 56 V CB -0.804 30.959 31.823 -0.099 0.000 0.638 56 V HN 0.718 nan 8.190 nan 0.000 0.444 57 N N -0.041 118.722 118.700 0.105 0.000 2.635 57 N HA -0.155 4.586 4.740 0.001 0.000 0.191 57 N C 0.830 176.370 175.510 0.050 0.000 1.155 57 N CA 1.272 54.353 53.050 0.052 0.000 0.927 57 N CB -0.506 37.975 38.487 -0.010 0.000 0.976 57 N HN 0.436 nan 8.380 nan 0.000 0.448 58 D N -1.361 119.060 120.400 0.035 0.000 2.340 58 D HA 0.024 4.664 4.640 0.001 0.000 0.220 58 D C -0.617 175.471 176.300 -0.354 0.000 1.039 58 D CA 0.436 54.335 54.000 -0.168 0.000 0.866 58 D CB -0.011 40.633 40.800 -0.261 0.000 0.913 58 D HN 0.350 nan 8.370 nan 0.000 0.523 59 Y N 0.046 120.452 120.300 0.176 0.000 2.468 59 Y HA 0.266 4.817 4.550 0.001 0.000 0.342 59 Y C 1.147 177.191 175.900 0.239 0.000 1.021 59 Y CA -0.933 57.286 58.100 0.198 0.000 1.079 59 Y CB 1.645 40.235 38.460 0.217 0.000 1.226 59 Y HN -0.263 nan 8.280 nan 0.000 0.460 60 D N 0.872 121.466 120.400 0.323 0.000 2.366 60 D HA 0.089 4.730 4.640 0.001 0.000 0.205 60 D C 0.114 176.601 176.300 0.312 0.000 1.022 60 D CA 0.751 54.900 54.000 0.248 0.000 0.868 60 D CB 0.686 41.564 40.800 0.130 0.000 0.953 60 D HN 0.336 nan 8.370 nan 0.000 0.514 61 R N 0.749 121.428 120.500 0.300 0.000 2.604 61 R HA 0.409 4.750 4.340 0.001 0.000 0.281 61 R C -1.376 174.962 176.300 0.065 0.000 1.020 61 R CA -0.832 55.407 56.100 0.231 0.000 0.899 61 R CB 2.274 32.591 30.300 0.028 0.000 1.205 61 R HN -0.034 nan 8.270 nan 0.000 0.450 62 L N 4.107 125.289 121.223 -0.068 0.000 2.319 62 L HA 0.575 4.915 4.340 0.001 0.000 0.281 62 L C -0.940 175.938 176.870 0.014 0.000 1.005 62 L CA -0.320 54.345 54.840 -0.291 0.000 0.828 62 L CB 1.080 42.569 42.059 -0.951 0.000 1.227 62 L HN 0.570 nan 8.230 nan 0.000 0.415 63 I N 5.568 126.159 120.570 0.035 0.000 2.377 63 I HA 0.519 4.690 4.170 0.001 0.000 0.293 63 I C -0.765 175.407 176.117 0.092 0.000 0.987 63 I CA -0.915 60.451 61.300 0.109 0.000 1.185 63 I CB 1.913 39.974 38.000 0.101 0.000 1.341 63 I HN 0.252 nan 8.210 nan 0.000 0.455 64 V N 6.760 126.747 119.914 0.121 0.000 2.483 64 V HA 0.288 4.409 4.120 0.001 0.000 0.297 64 V C 0.009 176.109 176.094 0.010 0.000 1.027 64 V CA -0.778 61.593 62.300 0.120 0.000 0.855 64 V CB 1.993 33.962 31.823 0.244 0.000 0.995 64 V HN 0.384 nan 8.190 nan 0.000 0.424 65 V N 5.837 125.763 119.914 0.019 0.000 2.555 65 V HA 0.149 4.270 4.120 0.001 0.000 0.286 65 V C 0.843 176.889 176.094 -0.079 0.000 1.044 65 V CA -0.423 61.864 62.300 -0.022 0.000 1.026 65 V CB 0.816 32.664 31.823 0.042 0.000 0.981 65 V HN 1.089 nan 8.190 nan 0.000 0.480 66 N N 3.659 122.225 118.700 -0.222 0.000 2.374 66 N HA 0.306 5.046 4.740 0.001 0.000 0.241 66 N C -0.235 175.366 175.510 0.153 0.000 1.262 66 N CA -0.108 52.872 53.050 -0.117 0.000 0.880 66 N CB 0.661 39.174 38.487 0.043 0.000 1.105 66 N HN 0.771 nan 8.380 nan 0.000 0.438 67 S N -0.409 115.451 115.700 0.267 0.000 2.595 67 S HA 0.260 4.731 4.470 0.001 0.000 0.270 67 S C -0.825 173.887 174.600 0.187 0.000 1.145 67 S CA -1.120 57.201 58.200 0.201 0.000 0.825 67 S CB 1.110 64.406 63.200 0.160 0.000 1.107 67 S HN 0.743 nan 8.310 nan 0.000 0.461 68 S N 0.071 115.846 115.700 0.126 0.000 2.617 68 S HA 0.570 5.041 4.470 0.001 0.000 0.269 68 S C 0.638 175.222 174.600 -0.027 0.000 1.292 68 S CA -0.448 57.788 58.200 0.059 0.000 1.010 68 S CB -0.126 63.120 63.200 0.075 0.000 0.944 68 S HN 1.295 nan 8.310 nan 0.000 0.536 69 I N 1.038 121.521 120.570 -0.146 0.000 3.658 69 I HA 0.417 4.587 4.170 0.001 0.000 0.328 69 I C 0.123 175.890 176.117 -0.584 0.000 1.567 69 I CA -0.632 60.474 61.300 -0.325 0.000 1.078 69 I CB -0.310 37.525 38.000 -0.275 0.000 1.267 69 I HN 0.530 nan 8.210 nan 0.000 0.495 70 N N 1.842 120.275 118.700 -0.446 0.000 2.475 70 N HA 0.157 4.898 4.740 0.001 0.000 0.267 70 N C -1.086 174.061 175.510 -0.604 0.000 1.169 70 N CA -0.454 52.261 53.050 -0.557 0.000 0.947 70 N CB 0.508 38.572 38.487 -0.705 0.000 1.061 70 N HN 0.180 nan 8.380 nan 0.000 0.466 71 F N 5.062 124.909 119.950 -0.172 0.000 2.451 71 F HA 0.295 4.822 4.527 0.001 0.000 0.356 71 F C -0.120 175.658 175.800 -0.036 0.000 1.178 71 F CA -0.513 57.483 58.000 -0.006 0.000 1.210 71 F CB -0.350 38.755 39.000 0.174 0.000 1.504 71 F HN 0.347 nan 8.300 nan 0.000 0.598 72 F N 1.245 121.305 119.950 0.183 0.000 2.607 72 F HA 0.307 4.835 4.527 0.002 0.000 0.374 72 F C 1.554 177.441 175.800 0.146 0.000 1.104 72 F CA 0.894 58.973 58.000 0.132 0.000 1.296 72 F CB 0.386 39.436 39.000 0.083 0.000 1.085 72 F HN 0.704 nan 8.300 nan 0.000 0.584 73 G N 1.574 110.554 108.800 0.300 0.000 2.189 73 G HA2 -0.122 3.838 3.960 0.001 0.000 0.267 73 G HA3 -0.122 3.838 3.960 0.001 0.000 0.267 73 G C 1.067 176.088 174.900 0.202 0.000 0.975 73 G CA 0.387 45.614 45.100 0.212 0.000 0.644 73 G HN 1.907 nan 8.290 nan 0.000 0.537 74 G N -0.984 107.958 108.800 0.237 0.000 2.179 74 G HA2 -0.290 3.670 3.960 0.001 0.000 0.257 74 G HA3 -0.290 3.670 3.960 0.001 0.000 0.257 74 G C 0.295 175.442 174.900 0.411 0.000 1.010 74 G CA 1.463 46.731 45.100 0.281 0.000 0.736 74 G HN 1.028 nan 8.290 nan 0.000 0.513 75 K N 0.165 120.741 120.400 0.292 0.000 2.123 75 K HA 0.518 4.839 4.320 0.001 0.000 0.248 75 K C -2.618 173.858 176.600 -0.206 0.000 0.969 75 K CA -2.192 54.133 56.287 0.065 0.000 0.882 75 K CB 1.407 33.925 32.500 0.030 0.000 1.080 75 K HN -0.046 nan 8.250 nan 0.000 0.441 76 P HA 0.002 nan 4.420 nan 0.000 0.269 76 P C -0.958 176.184 177.300 -0.262 0.000 1.209 76 P CA -0.138 62.278 63.100 -1.140 0.000 0.776 76 P CB 0.415 31.355 31.700 -1.268 0.000 0.876 77 N N 2.813 121.547 118.700 0.056 0.000 2.531 77 N HA 0.156 4.897 4.740 0.001 0.000 0.268 77 N C 0.647 176.244 175.510 0.146 0.000 1.023 77 N CA -0.309 52.850 53.050 0.182 0.000 0.896 77 N CB 0.659 39.324 38.487 0.297 0.000 1.233 77 N HN 0.226 nan 8.380 nan 0.000 0.512 78 L N 2.208 123.476 121.223 0.076 0.000 2.191 78 L HA -0.089 4.251 4.340 0.001 0.000 0.212 78 L C 2.287 179.222 176.870 0.108 0.000 1.103 78 L CA 1.281 56.173 54.840 0.087 0.000 0.769 78 L CB -0.212 41.893 42.059 0.077 0.000 0.908 78 L HN 0.582 nan 8.230 nan 0.000 0.438 79 A N 0.395 123.286 122.820 0.119 0.000 1.902 79 A HA -0.171 4.150 4.320 0.001 0.000 0.217 79 A C 2.183 179.837 177.584 0.116 0.000 1.181 79 A CA 1.490 53.610 52.037 0.140 0.000 0.623 79 A CB -0.478 18.593 19.000 0.119 0.000 0.818 79 A HN 0.355 nan 8.150 nan 0.000 0.443 80 I N -0.676 119.955 120.570 0.102 0.000 2.235 80 I HA -0.189 3.982 4.170 0.001 0.000 0.241 80 I C 2.377 178.546 176.117 0.087 0.000 1.085 80 I CA 0.924 62.270 61.300 0.077 0.000 1.378 80 I CB -0.382 37.612 38.000 -0.011 0.000 1.076 80 I HN 0.255 nan 8.210 nan 0.000 0.415 81 L N 0.033 121.326 121.223 0.115 0.000 2.017 81 L HA -0.203 4.137 4.340 0.001 0.000 0.208 81 L C 2.667 179.511 176.870 -0.044 0.000 1.073 81 L CA 1.367 56.208 54.840 0.002 0.000 0.745 81 L CB -0.610 41.390 42.059 -0.099 0.000 0.894 81 L HN 0.167 nan 8.230 nan 0.000 0.432 82 S N -0.305 115.344 115.700 -0.085 0.000 2.402 82 S HA -0.104 4.367 4.470 0.001 0.000 0.229 82 S C 2.155 176.313 174.600 -0.736 0.000 1.021 82 S CA 1.047 59.041 58.200 -0.343 0.000 0.974 82 S CB -0.226 62.779 63.200 -0.324 0.000 0.800 82 S HN 0.486 nan 8.310 nan 0.000 0.484 83 A N 1.465 124.014 122.820 -0.452 0.000 1.898 83 A HA -0.089 4.232 4.320 0.001 0.000 0.216 83 A C 2.102 179.683 177.584 -0.005 0.000 1.181 83 A CA 0.984 52.877 52.037 -0.240 0.000 0.620 83 A CB -0.474 18.581 19.000 0.092 0.000 0.819 83 A HN 0.463 nan 8.150 nan 0.000 0.442 84 Q N -0.728 119.095 119.800 0.038 0.000 2.230 84 Q HA -0.131 4.209 4.340 0.001 0.000 0.202 84 Q C 2.050 178.102 176.000 0.087 0.000 0.963 84 Q CA 1.375 57.246 55.803 0.113 0.000 0.866 84 Q CB -0.113 28.702 28.738 0.128 0.000 0.931 84 Q HN 0.738 nan 8.270 nan 0.000 0.452 85 K N 0.308 120.729 120.400 0.035 0.000 2.097 85 K HA -0.149 4.172 4.320 0.001 0.000 0.205 85 K C 1.803 178.457 176.600 0.089 0.000 1.050 85 K CA 0.808 57.132 56.287 0.060 0.000 0.938 85 K CB -0.092 32.448 32.500 0.067 0.000 0.718 85 K HN 0.030 nan 8.250 nan 0.000 0.442 86 F N 1.415 121.296 119.950 -0.115 0.000 2.113 86 F HA -0.114 4.414 4.527 0.001 0.000 0.297 86 F C 1.997 177.841 175.800 0.072 0.000 1.103 86 F CA 1.559 59.547 58.000 -0.021 0.000 1.248 86 F CB -0.116 38.852 39.000 -0.054 0.000 0.999 86 F HN -0.014 nan 8.300 nan 0.000 0.475 87 M N -0.376 119.328 119.600 0.173 0.000 2.117 87 M HA -0.186 4.295 4.480 0.001 0.000 0.262 87 M C 2.375 178.722 176.300 0.078 0.000 1.065 87 M CA 1.786 57.157 55.300 0.118 0.000 1.114 87 M CB -0.716 31.980 32.600 0.160 0.000 1.361 87 M HN 0.226 nan 8.290 nan 0.000 0.408 88 A N -0.157 122.703 122.820 0.066 0.000 2.015 88 A HA -0.159 4.161 4.320 0.001 0.000 0.219 88 A C 2.129 179.714 177.584 0.000 0.000 1.163 88 A CA 1.556 53.614 52.037 0.035 0.000 0.646 88 A CB -0.536 18.482 19.000 0.030 0.000 0.806 88 A HN 0.446 nan 8.150 nan 0.000 0.448 89 K N -1.968 118.421 120.400 -0.018 0.000 2.243 89 K HA -0.041 4.279 4.320 0.001 0.000 0.201 89 K C -0.091 176.470 176.600 -0.065 0.000 1.051 89 K CA -0.046 56.209 56.287 -0.053 0.000 0.970 89 K CB -0.109 32.347 32.500 -0.074 0.000 0.755 89 K HN 0.411 nan 8.250 nan 0.000 0.465 90 Y N 1.543 121.722 120.300 -0.201 0.000 2.465 90 Y HA 0.000 4.551 4.550 0.001 0.000 0.331 90 Y C 0.419 176.256 175.900 -0.104 0.000 1.102 90 Y CA 0.255 58.251 58.100 -0.173 0.000 1.358 90 Y CB 0.990 39.345 38.460 -0.175 0.000 1.213 90 Y HN -0.192 nan 8.280 nan 0.000 0.525 91 K N 2.296 122.379 120.400 -0.527 0.000 2.374 91 K HA 0.223 4.543 4.320 0.001 0.000 0.196 91 K C -0.065 176.287 176.600 -0.413 0.000 1.023 91 K CA 0.227 56.291 56.287 -0.372 0.000 1.103 91 K CB 0.396 32.739 32.500 -0.262 0.000 0.848 91 K HN 0.474 nan 8.250 nan 0.000 0.528 92 S N -0.064 115.210 115.700 -0.711 0.000 2.786 92 S HA 0.313 4.784 4.470 0.001 0.000 0.307 92 S C -0.442 174.134 174.600 -0.039 0.000 1.121 92 S CA -0.867 57.130 58.200 -0.338 0.000 0.975 92 S CB 1.368 64.387 63.200 -0.301 0.000 1.220 92 S HN 0.066 nan 8.310 nan 0.000 0.550 93 K N 0.961 121.352 120.400 -0.014 0.000 2.436 93 K HA 0.182 4.503 4.320 0.001 0.000 0.275 93 K C -1.062 175.448 176.600 -0.151 0.000 0.999 93 K CA 0.338 56.535 56.287 -0.150 0.000 0.980 93 K CB 0.012 32.333 32.500 -0.300 0.000 0.919 93 K HN 0.400 nan 8.250 nan 0.000 0.484 94 I N 4.682 125.072 120.570 -0.300 0.000 2.377 94 I HA 0.171 4.341 4.170 0.001 0.000 0.293 94 I C -0.926 174.912 176.117 -0.465 0.000 0.987 94 I CA -0.987 60.162 61.300 -0.252 0.000 1.185 94 I CB 1.130 39.038 38.000 -0.153 0.000 1.341 94 I HN 0.548 nan 8.210 nan 0.000 0.455 95 Y N 5.554 125.828 120.300 -0.042 0.000 2.434 95 Y HA 0.267 4.818 4.550 0.001 0.000 0.341 95 Y C -0.440 175.496 175.900 0.060 0.000 0.965 95 Y CA -0.544 57.537 58.100 -0.032 0.000 1.205 95 Y CB 0.550 38.964 38.460 -0.078 0.000 1.121 95 Y HN 0.384 nan 8.280 nan 0.000 0.507 96 Y N 4.610 124.917 120.300 0.012 0.000 2.404 96 Y HA 0.406 4.956 4.550 0.001 0.000 0.344 96 Y C -0.523 175.495 175.900 0.196 0.000 0.970 96 Y CA -1.092 57.057 58.100 0.082 0.000 1.180 96 Y CB 0.480 38.942 38.460 0.004 0.000 1.138 96 Y HN 0.502 nan 8.280 nan 0.000 0.510 97 L N 7.694 128.886 121.223 -0.051 0.000 2.342 97 L HA 0.110 4.450 4.340 0.001 0.000 0.285 97 L C -0.578 176.351 176.870 0.098 0.000 1.095 97 L CA -0.178 54.717 54.840 0.092 0.000 0.843 97 L CB -0.110 42.022 42.059 0.121 0.000 1.201 97 L HN 0.579 nan 8.230 nan 0.000 0.445 98 F N 3.584 123.619 119.950 0.141 0.000 2.384 98 F HA 0.187 4.714 4.527 0.001 0.000 0.359 98 F C 1.330 177.337 175.800 0.345 0.000 1.143 98 F CA -0.938 57.239 58.000 0.296 0.000 1.216 98 F CB 0.507 39.800 39.000 0.488 0.000 1.512 98 F HN 0.495 nan 8.300 nan 0.000 0.573 99 T N -0.782 113.901 114.554 0.215 0.000 3.014 99 T HA 0.125 4.476 4.350 0.001 0.000 0.250 99 T C 0.133 174.958 174.700 0.207 0.000 1.060 99 T CA 0.037 62.266 62.100 0.214 0.000 1.040 99 T CB 0.033 69.034 68.868 0.222 0.000 0.971 99 T HN 0.350 nan 8.240 nan 0.000 0.497 100 D N 0.292 120.728 120.400 0.059 0.000 2.620 100 D HA 0.292 4.933 4.640 0.001 0.000 0.252 100 D C 0.658 176.872 176.300 -0.143 0.000 1.207 100 D CA -0.807 53.227 54.000 0.057 0.000 0.884 100 D CB 1.772 42.656 40.800 0.140 0.000 1.262 100 D HN -0.022 nan 8.370 nan 0.000 0.552 101 I N 4.260 124.724 120.570 -0.177 0.000 2.399 101 I HA -0.191 3.980 4.170 0.001 0.000 0.254 101 I C 1.864 178.076 176.117 0.159 0.000 1.146 101 I CA 1.509 62.745 61.300 -0.108 0.000 1.412 101 I CB 0.059 37.966 38.000 -0.156 0.000 1.076 101 I HN 0.379 nan 8.210 nan 0.000 0.432 102 R N -0.299 120.255 120.500 0.091 0.000 2.307 102 R HA 0.131 4.472 4.340 0.001 0.000 0.199 102 R C 0.483 176.909 176.300 0.209 0.000 1.000 102 R CA 0.500 56.670 56.100 0.117 0.000 1.023 102 R CB -0.165 30.166 30.300 0.051 0.000 0.908 102 R HN 0.318 nan 8.270 nan 0.000 0.473 103 L N 2.257 123.694 121.223 0.357 0.000 3.030 103 L HA 0.340 4.681 4.340 0.001 0.000 0.252 103 L C -2.214 175.039 176.870 0.638 0.000 1.316 103 L CA -1.870 53.219 54.840 0.415 0.000 0.975 103 L CB 0.313 42.588 42.059 0.359 0.000 1.357 103 L HN -0.158 nan 8.230 nan 0.000 0.534 104 P HA -0.053 nan 4.420 nan 0.000 0.272 104 P C -0.219 177.070 177.300 -0.018 0.000 1.230 104 P CA -0.307 62.743 63.100 -0.084 0.000 0.788 104 P CB 0.848 32.106 31.700 -0.736 0.000 0.949 105 F N 2.189 121.957 119.950 -0.302 0.000 2.563 105 F HA 0.245 4.773 4.527 0.001 0.000 0.363 105 F C 0.144 175.818 175.800 -0.209 0.000 1.123 105 F CA 0.958 58.644 58.000 -0.523 0.000 1.307 105 F CB 0.239 38.690 39.000 -0.916 0.000 1.115 105 F HN 0.449 nan 8.300 nan 0.000 0.592 106 S N 5.089 120.000 115.700 -1.315 0.000 2.550 106 S HA 0.433 4.903 4.470 0.001 0.000 0.270 106 S C -1.569 172.437 174.600 -0.989 0.000 1.145 106 S CA -1.252 56.386 58.200 -0.937 0.000 0.852 106 S CB 1.794 64.747 63.200 -0.411 0.000 1.119 106 S HN 0.664 nan 8.310 nan 0.000 0.465 107 Q N 1.619 121.100 119.800 -0.532 0.000 2.261 107 Q HA 0.349 4.689 4.340 0.001 0.000 0.252 107 Q C 1.053 177.007 176.000 -0.076 0.000 0.915 107 Q CA 0.019 55.693 55.803 -0.217 0.000 0.915 107 Q CB 1.692 30.417 28.738 -0.020 0.000 1.204 107 Q HN 0.966 nan 8.270 nan 0.000 0.421 108 S N 1.855 117.576 115.700 0.035 0.000 2.446 108 S HA -0.074 4.396 4.470 0.001 0.000 0.225 108 S C 1.369 176.077 174.600 0.180 0.000 1.016 108 S CA -0.250 58.031 58.200 0.136 0.000 0.943 108 S CB -0.253 63.087 63.200 0.234 0.000 0.786 108 S HN 0.801 nan 8.310 nan 0.000 0.508 109 W N 3.288 124.595 121.300 0.013 0.000 2.318 109 W HA -0.098 4.563 4.660 0.001 0.000 0.313 109 W C -1.663 174.839 176.519 -0.029 0.000 1.221 109 W CA 1.769 59.108 57.345 -0.010 0.000 1.266 109 W CB -1.446 28.014 29.460 0.001 0.000 1.150 109 W HN 0.306 nan 8.180 nan 0.000 0.496 110 P HA -0.211 nan 4.420 nan 0.000 0.217 110 P C 1.081 178.196 177.300 -0.309 0.000 1.148 110 P CA 2.418 65.365 63.100 -0.254 0.000 0.828 110 P CB -0.247 31.404 31.700 -0.081 0.000 0.783 111 N N -1.368 117.205 118.700 -0.212 0.000 2.197 111 N HA -0.087 4.654 4.740 0.001 0.000 0.184 111 N C 1.523 176.819 175.510 -0.356 0.000 1.030 111 N CA 0.694 53.638 53.050 -0.176 0.000 0.851 111 N CB -0.748 37.756 38.487 0.029 0.000 1.003 111 N HN -0.228 nan 8.380 nan 0.000 0.430 112 V N 2.489 122.158 119.914 -0.409 0.000 2.282 112 V HA -0.326 3.795 4.120 0.001 0.000 0.249 112 V C 2.264 177.842 176.094 -0.860 0.000 1.057 112 V CA 2.249 64.121 62.300 -0.712 0.000 1.032 112 V CB -0.913 30.655 31.823 -0.425 0.000 0.645 112 V HN 0.580 nan 8.190 nan 0.000 0.447 113 K N 0.680 120.405 120.400 -1.124 0.000 2.228 113 K HA -0.243 4.078 4.320 0.001 0.000 0.205 113 K C 1.165 177.420 176.600 -0.575 0.000 1.045 113 K CA 2.213 57.849 56.287 -1.084 0.000 0.931 113 K CB -0.436 31.284 32.500 -1.299 0.000 0.727 113 K HN 0.486 nan 8.250 nan 0.000 0.458 114 N N 0.559 118.954 118.700 -0.509 0.000 2.214 114 N HA 0.076 4.816 4.740 0.001 0.000 0.214 114 N C -0.428 174.858 175.510 -0.373 0.000 1.132 114 N CA -0.030 52.810 53.050 -0.350 0.000 0.856 114 N CB 0.434 38.762 38.487 -0.264 0.000 1.020 114 N HN 0.130 nan 8.380 nan 0.000 0.509 115 R N 1.101 121.257 120.500 -0.573 0.000 2.500 115 R HA 0.259 4.599 4.340 0.001 0.000 0.277 115 R C -1.323 174.673 176.300 -0.507 0.000 1.026 115 R CA -1.512 54.157 56.100 -0.719 0.000 1.058 115 R CB 0.342 29.678 30.300 -1.607 0.000 1.078 115 R HN -0.030 nan 8.270 nan 0.000 0.509 116 P HA -0.086 nan 4.420 nan 0.000 0.226 116 P C 0.505 177.894 177.300 0.148 0.000 1.153 116 P CA 1.152 64.232 63.100 -0.033 0.000 0.777 116 P CB 0.106 31.846 31.700 0.067 0.000 0.794 117 W N -1.695 119.654 121.300 0.081 0.000 3.223 117 W HA 0.644 5.305 4.660 0.001 0.000 0.389 117 W C 0.925 177.395 176.519 -0.081 0.000 1.118 117 W CA -0.080 57.289 57.345 0.041 0.000 1.902 117 W CB -1.225 28.207 29.460 -0.047 0.000 1.094 117 W HN -0.129 nan 8.180 nan 0.000 0.666 118 A N 1.886 124.629 122.820 -0.129 0.000 1.978 118 A HA -0.283 4.038 4.320 0.001 0.000 0.220 118 A C 1.794 179.447 177.584 0.114 0.000 1.170 118 A CA 1.860 53.835 52.037 -0.103 0.000 0.636 118 A CB -1.378 17.507 19.000 -0.191 0.000 0.810 118 A HN 0.524 nan 8.150 nan 0.000 0.448 119 Y N -0.788 119.578 120.300 0.110 0.000 2.465 119 Y HA -0.019 4.532 4.550 0.001 0.000 0.289 119 Y C 1.472 177.426 175.900 0.090 0.000 1.150 119 Y CA 1.010 59.172 58.100 0.102 0.000 1.293 119 Y CB -0.779 37.720 38.460 0.065 0.000 0.977 119 Y HN 0.175 nan 8.280 nan 0.000 0.556 120 L N -1.123 119.730 121.223 -0.618 0.000 2.291 120 L HA -0.007 4.333 4.340 0.001 0.000 0.214 120 L C -0.179 176.318 176.870 -0.621 0.000 1.120 120 L CA 0.580 55.025 54.840 -0.658 0.000 0.799 120 L CB -0.256 41.400 42.059 -0.672 0.000 0.925 120 L HN 0.223 nan 8.230 nan 0.000 0.446 121 Y N -1.468 118.878 120.300 0.077 0.000 2.634 121 Y HA 0.468 5.019 4.550 0.001 0.000 0.340 121 Y C 0.398 176.409 175.900 0.184 0.000 1.058 121 Y CA -1.229 56.962 58.100 0.152 0.000 1.081 121 Y CB 1.674 40.290 38.460 0.259 0.000 1.295 121 Y HN -0.245 nan 8.280 nan 0.000 0.487 122 T N -3.543 111.111 114.554 0.165 0.000 2.906 122 T HA 0.289 4.640 4.350 0.001 0.000 0.295 122 T C 0.508 174.692 174.700 -0.860 0.000 1.075 122 T CA -0.783 61.204 62.100 -0.188 0.000 1.005 122 T CB 1.980 70.777 68.868 -0.119 0.000 1.136 122 T HN 0.826 nan 8.240 nan 0.000 0.498 123 E N 0.174 119.495 120.200 -1.466 0.000 2.085 123 E HA -0.230 4.121 4.350 0.001 0.000 0.194 123 E C 1.723 177.852 176.600 -0.783 0.000 0.994 123 E CA 1.273 56.570 56.400 -1.839 0.000 0.801 123 E CB -0.003 28.983 29.700 -1.190 0.000 0.743 123 E HN 0.757 nan 8.360 nan 0.000 0.453 124 E N 0.799 120.728 120.200 -0.452 0.000 2.153 124 E HA -0.244 4.106 4.350 0.001 0.000 0.194 124 E C 1.814 178.313 176.600 -0.168 0.000 0.988 124 E CA 1.161 57.418 56.400 -0.239 0.000 0.811 124 E CB 0.001 29.609 29.700 -0.154 0.000 0.746 124 E HN 0.414 nan 8.360 nan 0.000 0.466 125 E N -0.267 119.837 120.200 -0.160 0.000 2.158 125 E HA -0.071 4.280 4.350 0.001 0.000 0.191 125 E C 2.082 178.681 176.600 -0.002 0.000 0.982 125 E CA 0.500 56.879 56.400 -0.034 0.000 0.823 125 E CB 0.206 29.939 29.700 0.056 0.000 0.766 125 E HN 0.271 nan 8.360 nan 0.000 0.468 126 L N 0.301 121.488 121.223 -0.061 0.000 2.642 126 L HA 0.185 4.526 4.340 0.001 0.000 0.233 126 L C 0.393 177.284 176.870 0.035 0.000 1.077 126 L CA -0.441 54.417 54.840 0.030 0.000 0.879 126 L CB 0.498 42.644 42.059 0.145 0.000 1.151 126 L HN 0.138 nan 8.230 nan 0.000 0.495 127 L N 1.951 123.125 121.223 -0.082 0.000 2.500 127 L HA 0.162 4.502 4.340 0.001 0.000 0.272 127 L C -0.057 176.831 176.870 0.030 0.000 1.149 127 L CA 0.439 55.272 54.840 -0.012 0.000 0.897 127 L CB 0.110 42.097 42.059 -0.119 0.000 1.178 127 L HN -0.038 nan 8.230 nan 0.000 0.473 128 I N 6.574 127.212 120.570 0.114 0.000 2.322 128 I HA 0.134 4.305 4.170 0.001 0.000 0.292 128 I C 0.923 177.080 176.117 0.067 0.000 1.060 128 I CA -0.003 61.362 61.300 0.109 0.000 1.309 128 I CB 0.327 38.453 38.000 0.211 0.000 1.415 128 I HN 0.677 nan 8.210 nan 0.000 0.492 129 K N 2.852 123.258 120.400 0.010 0.000 2.360 129 K HA 0.179 4.500 4.320 0.001 0.000 0.196 129 K C 0.622 177.194 176.600 -0.047 0.000 1.049 129 K CA -0.050 56.230 56.287 -0.013 0.000 1.049 129 K CB 0.508 32.995 32.500 -0.022 0.000 0.881 129 K HN 0.486 nan 8.250 nan 0.000 0.542 130 S N 3.196 118.860 115.700 -0.059 0.000 2.573 130 S HA 0.077 4.548 4.470 0.001 0.000 0.277 130 S C -2.234 172.288 174.600 -0.130 0.000 1.346 130 S CA -0.874 57.274 58.200 -0.086 0.000 1.034 130 S CB 0.389 63.556 63.200 -0.055 0.000 0.879 130 S HN 0.117 nan 8.310 nan 0.000 0.528 131 P HA 0.270 nan 4.420 nan 0.000 0.271 131 P C -0.913 176.227 177.300 -0.266 0.000 1.218 131 P CA -0.006 62.986 63.100 -0.180 0.000 0.780 131 P CB 0.409 32.016 31.700 -0.156 0.000 0.901 132 I N 1.665 122.038 120.570 -0.327 0.000 2.509 132 I HA 0.375 4.546 4.170 0.001 0.000 0.293 132 I C 0.442 176.289 176.117 -0.450 0.000 1.020 132 I CA -0.912 60.132 61.300 -0.426 0.000 1.088 132 I CB 2.483 40.150 38.000 -0.554 0.000 1.267 132 I HN 0.228 nan 8.210 nan 0.000 0.430 133 K N 5.699 125.825 120.400 -0.457 0.000 2.307 133 K HA 0.560 4.880 4.320 0.001 0.000 0.263 133 K C -1.438 174.984 176.600 -0.297 0.000 0.973 133 K CA -0.500 55.547 56.287 -0.401 0.000 0.846 133 K CB 1.720 34.025 32.500 -0.324 0.000 1.100 133 K HN 0.399 nan 8.250 nan 0.000 0.438 134 V N 6.656 126.318 119.914 -0.421 0.000 2.406 134 V HA 0.261 4.382 4.120 0.001 0.000 0.272 134 V C 0.148 176.275 176.094 0.054 0.000 1.043 134 V CA -0.533 61.652 62.300 -0.191 0.000 0.915 134 V CB 1.004 32.555 31.823 -0.453 0.000 0.988 134 V HN 0.717 nan 8.190 nan 0.000 0.466 135 I N 4.602 125.287 120.570 0.192 0.000 2.287 135 I HA 0.215 4.385 4.170 0.001 0.000 0.290 135 I C 0.594 176.919 176.117 0.347 0.000 1.069 135 I CA 0.265 61.704 61.300 0.231 0.000 1.237 135 I CB 1.225 39.340 38.000 0.190 0.000 1.418 135 I HN 0.582 nan 8.210 nan 0.000 0.481 136 S N 4.828 120.751 115.700 0.372 0.000 2.489 136 S HA 0.094 4.565 4.470 0.001 0.000 0.277 136 S C 0.887 175.603 174.600 0.192 0.000 1.230 136 S CA -0.352 58.090 58.200 0.404 0.000 1.053 136 S CB 1.174 64.649 63.200 0.459 0.000 0.955 136 S HN 0.722 nan 8.310 nan 0.000 0.488 137 Q N 3.755 123.538 119.800 -0.030 0.000 2.297 137 Q HA 0.096 4.437 4.340 0.001 0.000 0.204 137 Q C 0.855 176.534 176.000 -0.534 0.000 0.962 137 Q CA 0.696 56.372 55.803 -0.211 0.000 0.879 137 Q CB -0.209 28.412 28.738 -0.195 0.000 0.947 137 Q HN 0.821 nan 8.270 nan 0.000 0.462 138 G N 0.409 108.602 108.800 -1.011 0.000 2.377 138 G HA2 0.229 4.189 3.960 0.001 0.000 0.299 138 G HA3 0.229 4.189 3.960 0.001 0.000 0.299 138 G C 0.163 174.944 174.900 -0.198 0.000 1.150 138 G CA -0.613 43.959 45.100 -0.880 0.000 0.847 138 G HN 0.395 nan 8.290 nan 0.000 0.501 139 I N 1.357 121.709 120.570 -0.362 0.000 2.676 139 I HA -0.030 4.140 4.170 0.001 0.000 0.259 139 I C 0.795 176.792 176.117 -0.199 0.000 1.194 139 I CA 0.176 61.117 61.300 -0.599 0.000 1.473 139 I CB 0.166 37.695 38.000 -0.785 0.000 1.096 139 I HN 0.339 nan 8.210 nan 0.000 0.443 140 N N 1.820 120.480 118.700 -0.065 0.000 2.448 140 N HA 0.059 4.800 4.740 0.001 0.000 0.250 140 N C 0.741 176.300 175.510 0.080 0.000 1.136 140 N CA 0.163 53.223 53.050 0.017 0.000 0.953 140 N CB 0.790 39.312 38.487 0.059 0.000 1.251 140 N HN 0.334 nan 8.380 nan 0.000 0.502 141 L N 1.615 122.872 121.223 0.058 0.000 2.376 141 L HA -0.047 4.294 4.340 0.001 0.000 0.219 141 L C 1.195 178.029 176.870 -0.060 0.000 1.133 141 L CA 0.477 55.347 54.840 0.050 0.000 0.816 141 L CB -0.042 42.053 42.059 0.060 0.000 0.933 141 L HN 0.373 nan 8.230 nan 0.000 0.449 142 D N 0.639 121.022 120.400 -0.027 0.000 2.144 142 D HA -0.116 4.525 4.640 0.001 0.000 0.200 142 D C 2.302 178.602 176.300 -0.000 0.000 0.978 142 D CA 1.195 55.166 54.000 -0.049 0.000 0.833 142 D CB 0.133 40.924 40.800 -0.015 0.000 0.961 142 D HN 0.324 nan 8.370 nan 0.000 0.470 143 I N 1.175 121.796 120.570 0.085 0.000 2.252 143 I HA -0.219 3.952 4.170 0.001 0.000 0.245 143 I C 2.481 178.754 176.117 0.260 0.000 1.102 143 I CA 0.806 62.209 61.300 0.170 0.000 1.385 143 I CB -0.165 37.976 38.000 0.235 0.000 1.064 143 I HN -0.088 nan 8.210 nan 0.000 0.414 144 A N 0.986 123.986 122.820 0.300 0.000 1.902 144 A HA -0.215 4.106 4.320 0.001 0.000 0.217 144 A C 2.299 179.995 177.584 0.187 0.000 1.181 144 A CA 1.589 53.899 52.037 0.454 0.000 0.623 144 A CB -0.401 18.898 19.000 0.500 0.000 0.818 144 A HN 0.314 nan 8.150 nan 0.000 0.443 145 K N -0.242 119.985 120.400 -0.288 0.000 2.057 145 K HA -0.026 4.295 4.320 0.001 0.000 0.207 145 K C 2.286 178.854 176.600 -0.053 0.000 1.049 145 K CA 1.109 57.068 56.287 -0.547 0.000 0.931 145 K CB -0.334 31.750 32.500 -0.693 0.000 0.714 145 K HN 0.423 nan 8.250 nan 0.000 0.440 146 A N 1.521 124.343 122.820 0.003 0.000 1.933 146 A HA -0.115 4.206 4.320 0.001 0.000 0.218 146 A C 2.337 179.976 177.584 0.091 0.000 1.175 146 A CA 1.804 53.872 52.037 0.051 0.000 0.628 146 A CB -0.655 18.377 19.000 0.053 0.000 0.814 146 A HN 0.337 nan 8.150 nan 0.000 0.444 147 A N -1.353 121.558 122.820 0.151 0.000 2.067 147 A HA -0.069 4.251 4.320 0.001 0.000 0.219 147 A C 1.453 178.983 177.584 -0.090 0.000 1.158 147 A CA 1.521 53.614 52.037 0.094 0.000 0.661 147 A CB -0.585 18.565 19.000 0.250 0.000 0.801 147 A HN 0.652 nan 8.150 nan 0.000 0.452 148 H N -1.932 117.180 119.070 0.070 0.000 2.469 148 H HA 0.234 4.791 4.556 0.001 0.000 0.286 148 H C 1.297 176.682 175.328 0.095 0.000 1.106 148 H CA 0.150 56.251 56.048 0.088 0.000 1.055 148 H CB 0.522 30.397 29.762 0.189 0.000 1.618 148 H HN 0.301 nan 8.280 nan 0.000 0.559 149 K N 1.168 121.645 120.400 0.128 0.000 2.360 149 K HA -0.071 4.249 4.320 0.001 0.000 0.201 149 K C 1.100 177.745 176.600 0.075 0.000 1.046 149 K CA 1.293 57.635 56.287 0.091 0.000 0.940 149 K CB 0.191 32.723 32.500 0.053 0.000 0.748 149 K HN 0.194 nan 8.250 nan 0.000 0.465 150 K N -0.183 120.254 120.400 0.061 0.000 2.358 150 K HA 0.114 4.434 4.320 0.001 0.000 0.197 150 K C -0.567 176.068 176.600 0.058 0.000 1.025 150 K CA 0.180 56.492 56.287 0.041 0.000 1.104 150 K CB 0.968 33.471 32.500 0.005 0.000 0.855 150 K HN 0.015 nan 8.250 nan 0.000 0.531 151 V N 0.477 120.455 119.914 0.107 0.000 2.313 151 V HA 0.139 4.260 4.120 0.001 0.000 0.278 151 V C 0.731 176.909 176.094 0.139 0.000 1.017 151 V CA -0.820 61.568 62.300 0.146 0.000 0.823 151 V CB 1.052 33.030 31.823 0.258 0.000 1.010 151 V HN 0.146 nan 8.190 nan 0.000 0.443 152 D N 4.560 125.019 120.400 0.099 0.000 2.144 152 D HA -0.237 4.404 4.640 0.001 0.000 0.200 152 D C 1.268 177.593 176.300 0.041 0.000 0.978 152 D CA 1.642 55.684 54.000 0.070 0.000 0.833 152 D CB -0.169 40.662 40.800 0.053 0.000 0.961 152 D HN 0.685 nan 8.370 nan 0.000 0.470 153 N N 1.249 119.968 118.700 0.031 0.000 2.521 153 N HA -0.066 4.675 4.740 0.001 0.000 0.188 153 N C 0.167 175.608 175.510 -0.115 0.000 1.146 153 N CA -0.008 53.020 53.050 -0.036 0.000 0.893 153 N CB -0.039 38.423 38.487 -0.041 0.000 0.975 153 N HN 0.047 nan 8.380 nan 0.000 0.451 154 V N 3.002 122.858 119.914 -0.097 0.000 2.313 154 V HA 0.113 4.234 4.120 0.001 0.000 0.252 154 V C 1.561 177.529 176.094 -0.209 0.000 1.112 154 V CA -0.463 61.689 62.300 -0.247 0.000 0.984 154 V CB -0.049 31.634 31.823 -0.234 0.000 1.157 154 V HN 0.328 nan 8.190 nan 0.000 0.493 155 I N 0.457 120.891 120.570 -0.227 0.000 3.883 155 I HA 0.455 4.626 4.170 0.001 0.000 0.326 155 I C 0.441 176.478 176.117 -0.133 0.000 1.283 155 I CA 0.300 61.527 61.300 -0.123 0.000 1.161 155 I CB 0.292 38.236 38.000 -0.094 0.000 1.012 155 I HN 0.442 nan 8.210 nan 0.000 0.421 156 E N 0.717 120.714 120.200 -0.338 0.000 2.331 156 E HA 0.591 4.942 4.350 0.001 0.000 0.275 156 E C -1.712 174.584 176.600 -0.506 0.000 0.895 156 E CA -0.596 55.660 56.400 -0.240 0.000 0.753 156 E CB 2.522 32.125 29.700 -0.162 0.000 1.216 156 E HN 0.048 nan 8.360 nan 0.000 0.434 157 F N 1.124 121.067 119.950 -0.011 0.000 2.547 157 F HA 0.415 4.943 4.527 0.001 0.000 0.316 157 F C -0.144 175.694 175.800 0.064 0.000 1.121 157 F CA -0.603 57.409 58.000 0.021 0.000 0.911 157 F CB 2.215 41.233 39.000 0.030 0.000 1.179 157 F HN 0.303 nan 8.300 nan 0.000 0.443 158 E N 2.229 122.578 120.200 0.248 0.000 2.308 158 E HA 0.245 4.596 4.350 0.001 0.000 0.275 158 E C -1.902 174.855 176.600 0.263 0.000 0.890 158 E CA -0.924 55.603 56.400 0.213 0.000 0.754 158 E CB 2.152 31.923 29.700 0.117 0.000 1.207 158 E HN 0.587 nan 8.360 nan 0.000 0.426 159 Y N 4.784 125.180 120.300 0.161 0.000 2.319 159 Y HA 0.544 5.095 4.550 0.001 0.000 0.328 159 Y C -1.727 174.305 175.900 0.220 0.000 1.133 159 Y CA -0.522 57.666 58.100 0.148 0.000 1.265 159 Y CB 0.648 39.156 38.460 0.080 0.000 1.218 159 Y HN 0.473 nan 8.280 nan 0.000 0.508 160 F N 8.494 127.978 119.950 -0.777 0.000 2.623 160 F HA 0.426 4.954 4.527 0.001 0.000 0.323 160 F C -2.797 172.705 175.800 -0.497 0.000 1.158 160 F CA -2.516 55.044 58.000 -0.733 0.000 1.030 160 F CB 2.076 40.918 39.000 -0.263 0.000 1.280 160 F HN 0.412 nan 8.300 nan 0.000 0.474 161 P HA 0.177 nan 4.420 nan 0.000 0.241 161 P C 1.163 178.341 177.300 -0.204 0.000 1.760 161 P CA 0.373 63.222 63.100 -0.417 0.000 1.081 161 P CB -0.117 31.480 31.700 -0.171 0.000 1.975 162 I N 1.815 122.430 120.570 0.075 0.000 2.151 162 I HA -0.281 3.889 4.170 0.001 0.000 0.243 162 I C 2.473 178.838 176.117 0.412 0.000 1.080 162 I CA 1.666 63.240 61.300 0.458 0.000 1.339 162 I CB -0.591 37.674 38.000 0.441 0.000 1.039 162 I HN 0.242 nan 8.210 nan 0.000 0.409 163 E N 1.655 121.947 120.200 0.153 0.000 2.396 163 E HA -0.282 4.069 4.350 0.001 0.000 0.200 163 E C 1.624 178.023 176.600 -0.336 0.000 1.023 163 E CA 1.276 57.599 56.400 -0.129 0.000 0.857 163 E CB -0.563 29.153 29.700 0.028 0.000 0.775 163 E HN 0.620 nan 8.360 nan 0.000 0.525 164 Q N -0.036 119.610 119.800 -0.256 0.000 2.488 164 Q HA -0.108 4.233 4.340 0.001 0.000 0.211 164 Q C 1.522 176.936 176.000 -0.975 0.000 0.967 164 Q CA 0.973 56.242 55.803 -0.889 0.000 0.926 164 Q CB -0.461 27.694 28.738 -0.972 0.000 0.992 164 Q HN 0.615 nan 8.270 nan 0.000 0.506 165 Y N -0.059 120.007 120.300 -0.389 0.000 2.315 165 Y HA -0.222 4.329 4.550 0.001 0.000 0.288 165 Y C 1.977 177.634 175.900 -0.405 0.000 1.154 165 Y CA 1.194 59.103 58.100 -0.318 0.000 1.229 165 Y CB -0.562 37.940 38.460 0.069 0.000 0.980 165 Y HN -0.129 nan 8.280 nan 0.000 0.540 166 K N 2.311 122.345 120.400 -0.609 0.000 2.063 166 K HA -0.185 4.136 4.320 0.001 0.000 0.208 166 K C 1.817 178.136 176.600 -0.469 0.000 1.048 166 K CA 2.324 58.341 56.287 -0.451 0.000 0.928 166 K CB -0.796 31.440 32.500 -0.439 0.000 0.713 166 K HN 0.751 nan 8.250 nan 0.000 0.442 167 I N -3.035 116.963 120.570 -0.955 0.000 3.603 167 I HA 0.078 4.249 4.170 0.001 0.000 0.297 167 I C 0.999 176.397 176.117 -1.199 0.000 1.269 167 I CA 0.459 60.920 61.300 -1.399 0.000 1.361 167 I CB -0.252 36.748 38.000 -1.667 0.000 1.063 167 I HN 0.053 nan 8.210 nan 0.000 0.448 168 H N 0.988 119.622 119.070 -0.727 0.000 2.553 168 H HA 0.338 4.895 4.556 0.001 0.000 0.265 168 H C 0.795 175.985 175.328 -0.231 0.000 0.964 168 H CA -0.109 55.623 56.048 -0.527 0.000 1.156 168 H CB 0.041 29.362 29.762 -0.734 0.000 1.411 168 H HN 0.269 nan 8.280 nan 0.000 0.558 169 M N 0.911 120.481 119.600 -0.049 0.000 2.250 169 M HA -0.058 4.422 4.480 0.001 0.000 0.337 169 M C 1.375 177.725 176.300 0.083 0.000 1.161 169 M CA 0.290 55.634 55.300 0.075 0.000 1.088 169 M CB -0.133 32.557 32.600 0.151 0.000 1.639 169 M HN 0.214 nan 8.290 nan 0.000 0.447 170 N N 1.335 120.079 118.700 0.073 0.000 2.289 170 N HA -0.178 4.562 4.740 0.001 0.000 0.184 170 N C 0.604 176.156 175.510 0.070 0.000 1.016 170 N CA 1.126 54.212 53.050 0.061 0.000 0.872 170 N CB 0.065 38.577 38.487 0.041 0.000 0.973 170 N HN 0.662 nan 8.380 nan 0.000 0.433 171 D N 0.055 120.503 120.400 0.081 0.000 2.328 171 D HA -0.093 4.548 4.640 0.001 0.000 0.221 171 D C 0.232 176.561 176.300 0.047 0.000 1.072 171 D CA -0.410 53.620 54.000 0.051 0.000 0.850 171 D CB -0.609 40.212 40.800 0.034 0.000 0.922 171 D HN 0.115 nan 8.370 nan 0.000 0.516 172 F N 2.740 122.660 119.950 -0.049 0.000 2.553 172 F HA 0.168 4.696 4.527 0.001 0.000 0.356 172 F C 0.231 175.978 175.800 -0.087 0.000 1.142 172 F CA 0.228 58.179 58.000 -0.082 0.000 1.322 172 F CB 0.574 39.494 39.000 -0.133 0.000 1.126 172 F HN 0.068 nan 8.300 nan 0.000 0.599 173 Q N 5.407 124.391 119.800 -1.360 0.000 2.426 173 Q HA 0.451 4.792 4.340 0.001 0.000 0.278 173 Q C -2.011 173.273 176.000 -1.193 0.000 1.007 173 Q CA -1.111 54.106 55.803 -0.976 0.000 0.850 173 Q CB 1.499 29.981 28.738 -0.426 0.000 1.427 173 Q HN 0.747 nan 8.270 nan 0.000 0.391 174 L N 1.677 122.488 121.223 -0.686 0.000 2.452 174 L HA 0.320 4.661 4.340 0.001 0.000 0.267 174 L C 0.194 176.847 176.870 -0.361 0.000 1.188 174 L CA -0.389 54.160 54.840 -0.486 0.000 0.821 174 L CB 1.265 43.057 42.059 -0.445 0.000 1.102 174 L HN 0.719 nan 8.230 nan 0.000 0.470 175 S N 0.998 116.541 115.700 -0.262 0.000 2.585 175 S HA 0.230 4.701 4.470 0.001 0.000 0.273 175 S C -0.057 174.480 174.600 -0.105 0.000 1.339 175 S CA -0.631 57.477 58.200 -0.153 0.000 1.028 175 S CB 1.123 64.277 63.200 -0.076 0.000 0.906 175 S HN 0.321 nan 8.310 nan 0.000 0.528 176 K N 1.749 122.103 120.400 -0.077 0.000 2.106 176 K HA 0.471 4.791 4.320 0.001 0.000 0.246 176 K C -2.713 173.878 176.600 -0.014 0.000 0.987 176 K CA -2.140 54.120 56.287 -0.044 0.000 0.904 176 K CB -0.146 32.322 32.500 -0.053 0.000 1.071 176 K HN 0.215 nan 8.250 nan 0.000 0.453 177 P HA 0.004 nan 4.420 nan 0.000 0.262 177 P C -1.001 176.291 177.300 -0.014 0.000 1.182 177 P CA 0.442 63.543 63.100 0.001 0.000 0.761 177 P CB 0.464 32.163 31.700 -0.000 0.000 0.795 178 T N 2.704 117.249 114.554 -0.015 0.000 2.876 178 T HA 0.320 4.670 4.350 0.001 0.000 0.289 178 T C -0.260 174.424 174.700 -0.026 0.000 1.014 178 T CA -0.879 61.206 62.100 -0.025 0.000 0.986 178 T CB 1.141 69.991 68.868 -0.030 0.000 1.021 178 T HN 0.094 nan 8.240 nan 0.000 0.458 179 K N 3.119 123.502 120.400 -0.028 0.000 2.453 179 K HA 0.065 4.386 4.320 0.001 0.000 0.280 179 K C -0.215 176.367 176.600 -0.030 0.000 1.045 179 K CA 0.220 56.490 56.287 -0.028 0.000 1.059 179 K CB 0.262 32.746 32.500 -0.028 0.000 0.901 179 K HN 0.174 nan 8.250 nan 0.000 0.475 180 K N 3.487 123.870 120.400 -0.028 0.000 2.297 180 K HA 0.107 4.428 4.320 0.001 0.000 0.286 180 K C 0.431 177.014 176.600 -0.029 0.000 1.053 180 K CA 0.022 56.292 56.287 -0.029 0.000 0.940 180 K CB 1.123 33.606 32.500 -0.028 0.000 1.019 180 K HN 0.857 nan 8.250 nan 0.000 0.475 181 T N -0.570 113.965 114.554 -0.031 0.000 3.043 181 T HA 0.337 4.688 4.350 0.001 0.000 0.272 181 T C 0.514 175.197 174.700 -0.029 0.000 0.990 181 T CA -0.231 61.851 62.100 -0.030 0.000 0.897 181 T CB 0.099 68.948 68.868 -0.032 0.000 1.111 181 T HN 0.317 nan 8.240 nan 0.000 0.529 182 L N 0.433 121.638 121.223 -0.030 0.000 2.376 182 L HA 0.567 4.908 4.340 0.001 0.000 0.258 182 L C -0.005 176.847 176.870 -0.030 0.000 1.013 182 L CA -1.075 53.747 54.840 -0.030 0.000 0.822 182 L CB 2.270 44.312 42.059 -0.029 0.000 1.388 182 L HN -0.188 nan 8.230 nan 0.000 0.413 183 D N 0.049 120.430 120.400 -0.032 0.000 2.202 183 D HA 0.119 4.760 4.640 0.001 0.000 0.214 183 D C 0.061 176.339 176.300 -0.035 0.000 0.967 183 D CA 1.348 55.328 54.000 -0.032 0.000 0.871 183 D CB 0.747 41.529 40.800 -0.030 0.000 1.020 183 D HN 0.098 nan 8.370 nan 0.000 0.474 184 V N 0.942 120.833 119.914 -0.038 0.000 2.925 184 V HA 0.498 4.619 4.120 0.001 0.000 0.311 184 V C -0.466 175.610 176.094 -0.030 0.000 1.104 184 V CA -0.871 61.404 62.300 -0.040 0.000 0.954 184 V CB 3.147 34.941 31.823 -0.050 0.000 1.022 184 V HN -0.029 nan 8.190 nan 0.000 0.427 185 I N 2.609 123.174 120.570 -0.009 0.000 2.894 185 I HA 0.706 4.876 4.170 0.001 0.000 0.302 185 I C -2.256 173.888 176.117 0.045 0.000 1.188 185 I CA -0.824 60.502 61.300 0.045 0.000 1.014 185 I CB 2.668 40.734 38.000 0.110 0.000 1.242 185 I HN 0.797 nan 8.210 nan 0.000 0.430 186 Y N 4.670 124.856 120.300 -0.191 0.000 2.399 186 Y HA 0.668 5.219 4.550 0.001 0.000 0.327 186 Y C -0.884 174.554 175.900 -0.770 0.000 1.111 186 Y CA -0.587 57.242 58.100 -0.453 0.000 1.047 186 Y CB 1.928 39.997 38.460 -0.650 0.000 1.259 186 Y HN 0.541 nan 8.280 nan 0.000 0.434 187 G N 2.382 110.301 108.800 -1.469 0.000 2.470 187 G HA2 0.683 4.643 3.960 0.001 0.000 0.320 187 G HA3 0.683 4.643 3.960 0.001 0.000 0.320 187 G C -0.594 173.630 174.900 -1.127 0.000 1.245 187 G CA -0.369 43.525 45.100 -2.011 0.000 0.935 187 G HN 1.311 nan 8.290 nan 0.000 0.476 188 G N 0.015 108.554 108.800 -0.435 0.000 2.315 188 G HA2 0.613 4.574 3.960 0.001 0.000 0.294 188 G HA3 0.613 4.574 3.960 0.001 0.000 0.294 188 G C -0.315 174.775 174.900 0.316 0.000 1.300 188 G CA 0.264 45.327 45.100 -0.063 0.000 0.843 188 G HN 1.492 nan 8.290 nan 0.000 0.527 189 S N -1.204 114.668 115.700 0.287 0.000 2.758 189 S HA 0.635 5.106 4.470 0.001 0.000 0.292 189 S C 0.826 175.668 174.600 0.404 0.000 1.131 189 S CA -0.199 58.185 58.200 0.306 0.000 0.997 189 S CB 1.494 64.812 63.200 0.197 0.000 1.111 189 S HN 1.233 nan 8.310 nan 0.000 0.552 190 F N 1.535 121.570 119.950 0.142 0.000 2.558 190 F HA 0.287 4.815 4.527 0.002 0.000 0.298 190 F C 1.424 177.244 175.800 0.034 0.000 1.119 190 F CA 0.256 58.286 58.000 0.051 0.000 1.451 190 F CB -0.631 38.295 39.000 -0.123 0.000 1.091 190 F HN 0.742 nan 8.300 nan 0.000 0.563 191 R N 0.445 120.951 120.500 0.010 0.000 3.502 191 R HA -0.247 4.093 4.340 0.001 0.000 0.266 191 R C 0.565 176.740 176.300 -0.208 0.000 1.077 191 R CA 0.630 56.681 56.100 -0.081 0.000 0.718 191 R CB -2.583 27.662 30.300 -0.092 0.000 1.120 191 R HN 0.316 nan 8.270 nan 0.000 0.457 192 S N -2.065 113.552 115.700 -0.139 0.000 3.641 192 S HA -0.224 4.247 4.470 0.001 0.000 0.346 192 S C 1.211 175.596 174.600 -0.360 0.000 1.074 192 S CA 1.701 59.855 58.200 -0.076 0.000 1.026 192 S CB -1.332 61.873 63.200 0.009 0.000 0.908 192 S HN 1.258 nan 8.310 nan 0.000 0.479 193 G N -0.017 108.056 108.800 -1.212 0.000 2.168 193 G HA2 -0.371 3.590 3.960 0.001 0.000 0.263 193 G HA3 -0.371 3.590 3.960 0.001 0.000 0.263 193 G C 0.600 175.210 174.900 -0.484 0.000 0.977 193 G CA 0.631 45.114 45.100 -1.028 0.000 0.659 193 G HN 0.553 nan 8.290 nan 0.000 0.533 194 Q N -0.662 118.905 119.800 -0.388 0.000 2.364 194 Q HA 0.003 4.344 4.340 0.001 0.000 0.209 194 Q C 2.181 178.041 176.000 -0.232 0.000 0.977 194 Q CA 1.433 57.090 55.803 -0.245 0.000 0.885 194 Q CB 0.052 28.661 28.738 -0.216 0.000 0.941 194 Q HN 0.755 nan 8.270 nan 0.000 0.464 195 R N -0.100 120.238 120.500 -0.271 0.000 2.616 195 R HA 0.093 4.434 4.340 0.001 0.000 0.427 195 R C 1.139 177.330 176.300 -0.181 0.000 1.030 195 R CA -0.027 55.959 56.100 -0.190 0.000 1.133 195 R CB 0.516 30.744 30.300 -0.119 0.000 1.444 195 R HN 0.096 nan 8.270 nan 0.000 0.578 196 E N 0.274 120.326 120.200 -0.245 0.000 2.085 196 E HA -0.200 4.150 4.350 0.001 0.000 0.194 196 E C 1.500 177.945 176.600 -0.258 0.000 0.994 196 E CA 2.074 58.397 56.400 -0.128 0.000 0.801 196 E CB 0.166 29.855 29.700 -0.019 0.000 0.743 196 E HN 0.393 nan 8.360 nan 0.000 0.453 197 S N 0.348 115.626 115.700 -0.702 0.000 2.368 197 S HA -0.148 4.323 4.470 0.001 0.000 0.225 197 S C 1.846 176.233 174.600 -0.356 0.000 1.030 197 S CA 0.856 58.513 58.200 -0.906 0.000 0.999 197 S CB -0.176 62.358 63.200 -1.111 0.000 0.844 197 S HN 0.099 nan 8.310 nan 0.000 0.459 198 K N 1.187 121.462 120.400 -0.208 0.000 2.057 198 K HA 0.172 4.492 4.320 0.001 0.000 0.206 198 K C 2.235 178.848 176.600 0.022 0.000 1.050 198 K CA 1.236 57.503 56.287 -0.033 0.000 0.935 198 K CB -0.587 31.934 32.500 0.036 0.000 0.715 198 K HN 0.507 nan 8.250 nan 0.000 0.439 199 M N 0.391 119.992 119.600 0.002 0.000 2.117 199 M HA -0.143 4.338 4.480 0.001 0.000 0.262 199 M C 2.266 178.618 176.300 0.086 0.000 1.065 199 M CA 1.235 56.579 55.300 0.073 0.000 1.114 199 M CB -0.353 32.476 32.600 0.382 0.000 1.361 199 M HN -0.177 nan 8.290 nan 0.000 0.408 200 V N 0.279 120.137 119.914 -0.093 0.000 2.358 200 V HA -0.244 3.877 4.120 0.001 0.000 0.246 200 V C 2.265 178.315 176.094 -0.073 0.000 1.047 200 V CA 2.175 64.291 62.300 -0.306 0.000 1.035 200 V CB -0.728 30.928 31.823 -0.278 0.000 0.658 200 V HN 0.455 nan 8.190 nan 0.000 0.452 201 E N 0.514 120.619 120.200 -0.160 0.000 2.038 201 E HA -0.226 4.125 4.350 0.001 0.000 0.195 201 E C 1.728 178.110 176.600 -0.365 0.000 1.000 201 E CA 2.106 58.307 56.400 -0.331 0.000 0.803 201 E CB -0.303 29.027 29.700 -0.617 0.000 0.750 201 E HN 0.580 nan 8.360 nan 0.000 0.448 202 F N -0.873 119.061 119.950 -0.026 0.000 2.754 202 F HA 0.257 4.784 4.527 0.001 0.000 0.297 202 F C 1.519 177.286 175.800 -0.056 0.000 1.122 202 F CA 0.321 58.291 58.000 -0.051 0.000 1.400 202 F CB 0.351 39.288 39.000 -0.105 0.000 1.117 202 F HN 0.006 nan 8.300 nan 0.000 0.587 203 L N -2.223 119.086 121.223 0.144 0.000 2.781 203 L HA 0.251 4.592 4.340 0.001 0.000 0.245 203 L C -0.543 176.297 176.870 -0.050 0.000 1.118 203 L CA 0.001 54.853 54.840 0.020 0.000 0.918 203 L CB 0.215 42.226 42.059 -0.080 0.000 1.246 203 L HN -0.184 nan 8.230 nan 0.000 0.526 204 F N 0.111 119.976 119.950 -0.141 0.000 2.470 204 F HA 0.332 4.860 4.527 0.001 0.000 0.329 204 F C 0.729 176.513 175.800 -0.027 0.000 1.072 204 F CA -1.428 56.493 58.000 -0.131 0.000 0.989 204 F CB 0.814 39.705 39.000 -0.181 0.000 1.193 204 F HN -0.017 nan 8.300 nan 0.000 0.481 205 D N 0.229 120.733 120.400 0.174 0.000 2.751 205 D HA -0.192 4.448 4.640 0.001 0.000 0.233 205 D C 1.326 177.671 176.300 0.074 0.000 1.149 205 D CA 1.333 55.416 54.000 0.139 0.000 0.682 205 D CB -1.039 39.873 40.800 0.187 0.000 1.068 205 D HN 0.760 nan 8.370 nan 0.000 0.429 206 T N -4.358 110.218 114.554 0.036 0.000 3.057 206 T HA 0.326 4.677 4.350 0.001 0.000 0.254 206 T C 1.768 176.476 174.700 0.012 0.000 1.094 206 T CA 1.171 63.284 62.100 0.022 0.000 1.088 206 T CB 0.767 69.641 68.868 0.008 0.000 0.934 206 T HN 0.601 nan 8.240 nan 0.000 0.497 207 G N 1.221 110.025 108.800 0.007 0.000 2.184 207 G HA2 -0.208 3.752 3.960 0.001 0.000 0.264 207 G HA3 -0.208 3.752 3.960 0.001 0.000 0.264 207 G C -0.054 174.841 174.900 -0.007 0.000 0.975 207 G CA 0.469 45.571 45.100 0.004 0.000 0.642 207 G HN 0.635 nan 8.290 nan 0.000 0.536 208 L N -0.455 120.758 121.223 -0.018 0.000 2.365 208 L HA 0.531 4.871 4.340 0.001 0.000 0.267 208 L C 0.517 177.362 176.870 -0.041 0.000 1.033 208 L CA -1.229 53.596 54.840 -0.025 0.000 0.802 208 L CB 1.012 43.056 42.059 -0.024 0.000 1.267 208 L HN 0.070 nan 8.230 nan 0.000 0.457 209 N N 1.800 120.477 118.700 -0.039 0.000 2.555 209 N HA 0.356 5.097 4.740 0.001 0.000 0.244 209 N C -1.110 174.364 175.510 -0.060 0.000 1.114 209 N CA 0.025 53.047 53.050 -0.047 0.000 0.963 209 N CB -0.095 38.371 38.487 -0.034 0.000 1.276 209 N HN 0.376 nan 8.380 nan 0.000 0.510 210 I N 1.102 121.618 120.570 -0.090 0.000 2.493 210 I HA 0.347 4.518 4.170 0.001 0.000 0.298 210 I C 0.183 176.222 176.117 -0.131 0.000 0.998 210 I CA -0.884 60.350 61.300 -0.111 0.000 1.137 210 I CB 1.963 39.872 38.000 -0.151 0.000 1.310 210 I HN 0.381 nan 8.210 nan 0.000 0.445 211 E N 4.893 125.044 120.200 -0.083 0.000 2.222 211 E HA 0.379 4.730 4.350 0.001 0.000 0.267 211 E C -1.867 174.740 176.600 0.013 0.000 0.884 211 E CA -0.612 55.760 56.400 -0.046 0.000 0.764 211 E CB 2.054 31.773 29.700 0.032 0.000 1.169 211 E HN 0.390 nan 8.360 nan 0.000 0.413 212 F N 6.733 126.522 119.950 -0.267 0.000 2.366 212 F HA 0.373 4.901 4.527 0.001 0.000 0.366 212 F C -1.420 174.373 175.800 -0.012 0.000 1.096 212 F CA -1.506 56.345 58.000 -0.249 0.000 1.060 212 F CB 0.162 38.687 39.000 -0.791 0.000 1.282 212 F HN 0.394 nan 8.300 nan 0.000 0.450 213 F N 3.005 123.166 119.950 0.351 0.000 2.450 213 F HA 0.983 5.511 4.527 0.001 0.000 0.328 213 F C 0.282 176.296 175.800 0.355 0.000 1.068 213 F CA -0.487 57.675 58.000 0.269 0.000 1.007 213 F CB 0.931 40.002 39.000 0.119 0.000 1.251 213 F HN 0.820 nan 8.300 nan 0.000 0.492 214 G N 1.741 110.771 108.800 0.384 0.000 2.331 214 G HA2 -0.176 3.785 3.960 0.001 0.000 0.479 214 G HA3 -0.176 3.785 3.960 0.001 0.000 0.479 214 G C -0.378 174.661 174.900 0.231 0.000 1.262 214 G CA -0.395 44.856 45.100 0.250 0.000 1.029 214 G HN 0.741 nan 8.290 nan 0.000 0.487 215 N N 0.738 119.552 118.700 0.189 0.000 2.494 215 N HA 0.206 4.947 4.740 0.001 0.000 0.182 215 N C 1.355 176.932 175.510 0.111 0.000 1.076 215 N CA 1.058 54.191 53.050 0.137 0.000 0.908 215 N CB -0.120 38.436 38.487 0.115 0.000 0.967 215 N HN 1.066 nan 8.380 nan 0.000 0.449 216 A N 1.227 124.137 122.820 0.151 0.000 2.511 216 A HA 0.265 4.586 4.320 0.001 0.000 0.242 216 A C 0.347 177.870 177.584 -0.102 0.000 1.069 216 A CA 0.155 52.225 52.037 0.054 0.000 0.763 216 A CB 0.303 19.279 19.000 -0.039 0.000 1.001 216 A HN 0.180 nan 8.150 nan 0.000 0.498 217 R N 1.029 121.347 120.500 -0.303 0.000 2.670 217 R HA 0.263 4.603 4.340 0.001 0.000 0.289 217 R C 0.730 176.537 176.300 -0.821 0.000 0.965 217 R CA -0.644 55.121 56.100 -0.559 0.000 0.899 217 R CB 1.642 31.755 30.300 -0.311 0.000 1.173 217 R HN 0.980 nan 8.270 nan 0.000 0.456 218 E N 2.751 122.191 120.200 -1.267 0.000 2.097 218 E HA -0.272 4.079 4.350 0.001 0.000 0.196 218 E C 1.051 177.586 176.600 -0.109 0.000 1.000 218 E CA 1.944 57.852 56.400 -0.821 0.000 0.804 218 E CB 0.216 29.613 29.700 -0.505 0.000 0.740 218 E HN 0.512 nan 8.360 nan 0.000 0.454 219 K N -0.040 120.274 120.400 -0.143 0.000 2.442 219 K HA -0.158 4.163 4.320 0.001 0.000 0.198 219 K C 1.761 178.289 176.600 -0.120 0.000 1.044 219 K CA 1.264 57.524 56.287 -0.045 0.000 0.948 219 K CB -0.011 32.446 32.500 -0.073 0.000 0.762 219 K HN 0.209 nan 8.250 nan 0.000 0.472 220 Q N 0.109 119.718 119.800 -0.319 0.000 2.378 220 Q HA 0.048 4.388 4.340 0.001 0.000 0.205 220 Q C -0.365 175.194 176.000 -0.735 0.000 0.954 220 Q CA 0.376 55.727 55.803 -0.753 0.000 0.901 220 Q CB 0.115 27.944 28.738 -1.515 0.000 0.981 220 Q HN 0.291 nan 8.270 nan 0.000 0.483 221 F N 1.947 121.767 119.950 -0.216 0.000 2.515 221 F HA 0.133 4.660 4.527 0.001 0.000 0.353 221 F C 0.846 176.836 175.800 0.316 0.000 1.213 221 F CA 0.005 58.095 58.000 0.150 0.000 1.194 221 F CB 0.232 39.340 39.000 0.179 0.000 1.488 221 F HN -0.030 nan 8.300 nan 0.000 0.619 222 K N -0.410 120.151 120.400 0.269 0.000 2.533 222 K HA 0.132 4.452 4.320 0.001 0.000 0.202 222 K C 0.065 176.735 176.600 0.117 0.000 1.096 222 K CA -0.533 55.856 56.287 0.170 0.000 1.056 222 K CB 0.237 32.781 32.500 0.073 0.000 0.890 222 K HN 0.167 nan 8.250 nan 0.000 0.552 223 N N 3.838 122.643 118.700 0.176 0.000 2.452 223 N HA 0.036 4.776 4.740 0.001 0.000 0.266 223 N C -1.372 174.132 175.510 -0.010 0.000 1.209 223 N CA -1.441 51.663 53.050 0.090 0.000 0.929 223 N CB 1.137 39.732 38.487 0.180 0.000 1.063 223 N HN 0.070 nan 8.380 nan 0.000 0.472 224 P HA -0.124 nan 4.420 nan 0.000 0.225 224 P C 0.378 177.564 177.300 -0.191 0.000 1.148 224 P CA 1.190 64.224 63.100 -0.110 0.000 0.779 224 P CB 0.399 32.043 31.700 -0.093 0.000 0.780 225 K N -1.158 119.018 120.400 -0.374 0.000 2.296 225 K HA -0.043 4.277 4.320 0.001 0.000 0.200 225 K C 0.109 176.313 176.600 -0.661 0.000 1.048 225 K CA 0.883 56.801 56.287 -0.615 0.000 0.966 225 K CB -0.118 31.793 32.500 -0.982 0.000 0.754 225 K HN 0.278 nan 8.250 nan 0.000 0.466 226 Y N 1.127 121.454 120.300 0.046 0.000 2.562 226 Y HA 0.261 4.812 4.550 0.001 0.000 0.363 226 Y C -2.428 173.542 175.900 0.116 0.000 0.991 226 Y CA -3.715 54.425 58.100 0.067 0.000 1.121 226 Y CB -0.152 38.354 38.460 0.077 0.000 1.159 226 Y HN -0.032 nan 8.280 nan 0.000 0.651 227 P HA 0.140 nan 4.420 nan 0.000 0.274 227 P C -0.267 177.125 177.300 0.153 0.000 1.237 227 P CA 0.155 63.267 63.100 0.021 0.000 0.793 227 P CB 1.550 33.216 31.700 -0.057 0.000 0.977 228 W N -0.867 120.461 121.300 0.046 0.000 3.005 228 W HA 0.365 5.025 4.660 0.000 0.000 0.343 228 W C -0.993 175.597 176.519 0.118 0.000 1.243 228 W CA -0.747 56.654 57.345 0.093 0.000 1.186 228 W CB 0.622 30.164 29.460 0.137 0.000 1.453 228 W HN 0.164 nan 8.180 nan 0.000 0.575 229 T N 0.366 115.192 114.554 0.454 0.000 3.138 229 T HA 0.087 4.438 4.350 0.001 0.000 0.245 229 T C 0.072 175.069 174.700 0.495 0.000 0.982 229 T CA 0.463 62.732 62.100 0.281 0.000 1.134 229 T CB 0.186 69.147 68.868 0.156 0.000 1.032 229 T HN 0.044 nan 8.240 nan 0.000 0.442 230 K N 2.277 122.960 120.400 0.472 0.000 2.339 230 K HA 0.777 5.098 4.320 0.001 0.000 0.264 230 K C -0.637 176.070 176.600 0.179 0.000 0.986 230 K CA -0.345 56.127 56.287 0.307 0.000 0.866 230 K CB 1.640 34.227 32.500 0.145 0.000 1.103 230 K HN 0.304 nan 8.250 nan 0.000 0.441 231 A N 4.921 127.727 122.820 -0.024 0.000 2.279 231 A HA 0.671 4.991 4.320 0.001 0.000 0.303 231 A C -2.056 175.165 177.584 -0.606 0.000 1.108 231 A CA -1.288 50.319 52.037 -0.716 0.000 0.830 231 A CB 0.044 18.618 19.000 -0.710 0.000 1.106 231 A HN 0.452 nan 8.150 nan 0.000 0.493 232 P HA 0.283 nan 4.420 nan 0.000 0.275 232 P C -0.621 176.389 177.300 -0.484 0.000 1.266 232 P CA -0.280 62.447 63.100 -0.622 0.000 0.793 232 P CB 0.488 31.754 31.700 -0.724 0.000 1.074 233 V N 1.002 120.732 119.914 -0.306 0.000 2.488 233 V HA 0.117 4.238 4.120 0.001 0.000 0.277 233 V C 0.257 176.235 176.094 -0.192 0.000 1.046 233 V CA 0.153 62.369 62.300 -0.141 0.000 0.986 233 V CB -0.837 30.950 31.823 -0.060 0.000 0.989 233 V HN 0.295 nan 8.190 nan 0.000 0.475 234 F N 3.427 123.350 119.950 -0.045 0.000 2.408 234 F HA 0.578 5.105 4.527 0.001 0.000 0.344 234 F C 0.811 176.637 175.800 0.045 0.000 1.112 234 F CA -0.320 57.678 58.000 -0.005 0.000 1.096 234 F CB 1.788 40.732 39.000 -0.094 0.000 1.129 234 F HN 0.585 nan 8.300 nan 0.000 0.486 235 T N -0.261 114.447 114.554 0.256 0.000 2.930 235 T HA 0.767 5.118 4.350 0.001 0.000 0.290 235 T C 0.282 175.122 174.700 0.232 0.000 1.052 235 T CA -0.939 61.282 62.100 0.201 0.000 1.017 235 T CB 1.501 70.463 68.868 0.158 0.000 1.137 235 T HN 0.734 nan 8.240 nan 0.000 0.511 236 G N 0.630 109.532 108.800 0.170 0.000 2.716 236 G HA2 0.412 4.373 3.960 0.001 0.000 0.251 236 G HA3 0.412 4.373 3.960 0.001 0.000 0.251 236 G C -0.120 174.910 174.900 0.217 0.000 1.224 236 G CA -0.894 44.304 45.100 0.163 0.000 0.891 236 G HN 1.095 nan 8.290 nan 0.000 0.561 237 K N -1.177 119.338 120.400 0.192 0.000 2.202 237 K HA 0.532 4.852 4.320 0.001 0.000 0.264 237 K C 0.167 176.881 176.600 0.190 0.000 1.010 237 K CA -0.413 56.010 56.287 0.226 0.000 0.940 237 K CB 1.174 33.778 32.500 0.173 0.000 0.983 237 K HN 0.564 nan 8.250 nan 0.000 0.475 238 I N -2.773 117.930 120.570 0.220 0.000 3.042 238 I HA 0.503 4.674 4.170 0.001 0.000 0.310 238 I C -2.707 173.505 176.117 0.158 0.000 1.117 238 I CA -3.345 58.039 61.300 0.141 0.000 1.003 238 I CB 1.786 39.824 38.000 0.062 0.000 1.228 238 I HN 0.427 nan 8.210 nan 0.000 0.443 239 P HA 0.160 nan 4.420 nan 0.000 0.268 239 P C 0.595 178.006 177.300 0.185 0.000 1.205 239 P CA -0.264 62.933 63.100 0.162 0.000 0.771 239 P CB 0.636 32.415 31.700 0.133 0.000 0.858 240 M N 3.107 122.859 119.600 0.253 0.000 2.202 240 M HA -0.225 4.256 4.480 0.001 0.000 0.262 240 M C 0.994 177.443 176.300 0.248 0.000 1.063 240 M CA 1.974 57.444 55.300 0.283 0.000 1.097 240 M CB -0.317 32.530 32.600 0.411 0.000 1.382 240 M HN 0.315 nan 8.290 nan 0.000 0.413 241 N N -0.591 118.230 118.700 0.202 0.000 2.501 241 N HA -0.073 4.668 4.740 0.001 0.000 0.195 241 N C 0.554 176.076 175.510 0.021 0.000 1.213 241 N CA 0.588 53.692 53.050 0.090 0.000 0.864 241 N CB -0.146 38.243 38.487 -0.163 0.000 0.999 241 N HN 0.384 nan 8.380 nan 0.000 0.454 242 M N -0.527 119.097 119.600 0.040 0.000 2.340 242 M HA 0.234 4.715 4.480 0.001 0.000 0.345 242 M C 0.993 177.282 176.300 -0.019 0.000 1.008 242 M CA -0.009 55.286 55.300 -0.008 0.000 0.987 242 M CB 0.513 33.103 32.600 -0.016 0.000 1.598 242 M HN -0.039 nan 8.290 nan 0.000 0.569 243 V N -0.055 119.885 119.914 0.043 0.000 2.343 243 V HA -0.200 3.921 4.120 0.001 0.000 0.247 243 V C 2.298 178.406 176.094 0.024 0.000 1.051 243 V CA 2.030 64.376 62.300 0.076 0.000 1.036 243 V CB -0.621 31.300 31.823 0.164 0.000 0.654 243 V HN 0.421 nan 8.190 nan 0.000 0.451 244 S N -0.511 115.193 115.700 0.007 0.000 2.382 244 S HA -0.212 4.259 4.470 0.001 0.000 0.228 244 S C 1.960 176.531 174.600 -0.047 0.000 1.027 244 S CA 1.504 59.696 58.200 -0.012 0.000 0.991 244 S CB -0.244 62.938 63.200 -0.029 0.000 0.823 244 S HN 0.639 nan 8.310 nan 0.000 0.469 245 E N 1.144 121.302 120.200 -0.071 0.000 2.110 245 E HA -0.109 4.242 4.350 0.001 0.000 0.193 245 E C 2.019 178.547 176.600 -0.119 0.000 0.988 245 E CA 0.952 57.299 56.400 -0.089 0.000 0.804 245 E CB -0.102 29.544 29.700 -0.090 0.000 0.745 245 E HN 0.181 nan 8.360 nan 0.000 0.458 246 K N 0.745 121.036 120.400 -0.180 0.000 2.025 246 K HA -0.070 4.251 4.320 0.001 0.000 0.207 246 K C 1.580 178.052 176.600 -0.213 0.000 1.049 246 K CA 1.312 57.408 56.287 -0.319 0.000 0.933 246 K CB -0.236 31.840 32.500 -0.707 0.000 0.714 246 K HN 0.014 nan 8.250 nan 0.000 0.438 247 N N 0.268 118.912 118.700 -0.092 0.000 2.149 247 N HA -0.118 4.623 4.740 0.001 0.000 0.188 247 N C 1.568 177.065 175.510 -0.022 0.000 1.019 247 N CA 1.484 54.537 53.050 0.005 0.000 0.857 247 N CB -0.476 38.035 38.487 0.040 0.000 0.997 247 N HN 0.134 nan 8.380 nan 0.000 0.426 248 S N 1.085 116.763 115.700 -0.037 0.000 2.500 248 S HA -0.093 4.378 4.470 0.001 0.000 0.239 248 S C 1.589 176.166 174.600 -0.040 0.000 0.989 248 S CA 0.651 58.833 58.200 -0.030 0.000 0.951 248 S CB -0.141 63.039 63.200 -0.034 0.000 0.759 248 S HN 0.467 nan 8.310 nan 0.000 0.523 249 Q N 0.347 120.112 119.800 -0.057 0.000 2.435 249 Q HA 0.224 4.565 4.340 0.001 0.000 0.207 249 Q C 0.582 176.558 176.000 -0.041 0.000 0.956 249 Q CA 0.436 56.206 55.803 -0.055 0.000 0.917 249 Q CB 0.029 28.722 28.738 -0.076 0.000 0.997 249 Q HN 0.511 nan 8.270 nan 0.000 0.497 250 A N -0.054 122.746 122.820 -0.032 0.000 2.320 250 A HA 0.385 4.706 4.320 0.001 0.000 0.334 250 A C 0.583 178.150 177.584 -0.029 0.000 1.147 250 A CA -0.601 51.420 52.037 -0.027 0.000 0.820 250 A CB 0.720 19.710 19.000 -0.018 0.000 1.218 250 A HN 0.166 nan 8.150 nan 0.000 0.482 251 I N 0.399 120.949 120.570 -0.033 0.000 2.252 251 I HA -0.050 4.121 4.170 0.001 0.000 0.245 251 I C 1.276 177.366 176.117 -0.046 0.000 1.102 251 I CA 1.788 63.065 61.300 -0.038 0.000 1.385 251 I CB -0.052 37.925 38.000 -0.039 0.000 1.064 251 I HN 0.684 nan 8.210 nan 0.000 0.414 252 A N 0.014 122.807 122.820 -0.046 0.000 2.556 252 A HA 0.851 5.172 4.320 0.001 0.000 0.294 252 A C -1.182 176.373 177.584 -0.048 0.000 1.091 252 A CA -0.331 51.672 52.037 -0.056 0.000 0.704 252 A CB 1.390 20.346 19.000 -0.074 0.000 1.300 252 A HN 0.098 nan 8.150 nan 0.000 0.406 253 A N 0.556 123.342 122.820 -0.057 0.000 2.393 253 A HA 0.680 5.001 4.320 0.001 0.000 0.306 253 A C -1.039 176.489 177.584 -0.093 0.000 1.050 253 A CA -0.477 51.529 52.037 -0.053 0.000 0.724 253 A CB 1.079 20.057 19.000 -0.037 0.000 1.248 253 A HN 1.700 nan 8.150 nan 0.000 0.424 254 L N 3.098 124.274 121.223 -0.078 0.000 2.326 254 L HA 0.539 4.879 4.340 0.001 0.000 0.278 254 L C -0.817 175.973 176.870 -0.133 0.000 1.092 254 L CA -0.093 54.668 54.840 -0.132 0.000 0.810 254 L CB 0.585 42.561 42.059 -0.140 0.000 1.153 254 L HN 0.524 nan 8.230 nan 0.000 0.439 255 I N 7.189 127.593 120.570 -0.278 0.000 2.382 255 I HA 0.407 4.578 4.170 0.001 0.000 0.285 255 I C -0.098 175.713 176.117 -0.511 0.000 1.007 255 I CA -0.256 60.815 61.300 -0.382 0.000 1.142 255 I CB 0.798 38.539 38.000 -0.432 0.000 1.289 255 I HN 0.637 nan 8.210 nan 0.000 0.453 256 I N 2.395 122.692 120.570 -0.455 0.000 3.074 256 I HA 1.040 5.211 4.170 0.001 0.000 0.310 256 I C -0.142 175.755 176.117 -0.366 0.000 1.153 256 I CA -0.766 60.295 61.300 -0.398 0.000 0.993 256 I CB 2.652 40.531 38.000 -0.203 0.000 1.237 256 I HN 0.490 nan 8.210 nan 0.000 0.443 257 G N 0.910 109.651 108.800 -0.098 0.000 2.687 257 G HA2 0.476 4.437 3.960 0.001 0.000 0.291 257 G HA3 0.476 4.437 3.960 0.001 0.000 0.291 257 G C -1.916 173.041 174.900 0.095 0.000 1.420 257 G CA -0.561 44.649 45.100 0.183 0.000 0.796 257 G HN 0.608 nan 8.290 nan 0.000 0.485 258 D N -0.234 120.075 120.400 -0.152 0.000 2.368 258 D HA 0.168 4.809 4.640 0.001 0.000 0.240 258 D C 1.495 177.687 176.300 -0.180 0.000 1.169 258 D CA -0.289 53.493 54.000 -0.362 0.000 0.906 258 D CB 1.713 42.008 40.800 -0.841 0.000 1.187 258 D HN 0.466 nan 8.370 nan 0.000 0.435 259 K N 0.902 121.224 120.400 -0.131 0.000 2.074 259 K HA -0.198 4.123 4.320 0.001 0.000 0.209 259 K C 0.954 177.543 176.600 -0.018 0.000 1.048 259 K CA 1.443 57.708 56.287 -0.037 0.000 0.926 259 K CB -0.063 32.415 32.500 -0.036 0.000 0.713 259 K HN 0.362 nan 8.250 nan 0.000 0.444 260 N N -0.796 117.850 118.700 -0.091 0.000 2.571 260 N HA -0.106 4.635 4.740 0.001 0.000 0.189 260 N C 0.590 176.191 175.510 0.151 0.000 1.154 260 N CA 0.077 53.129 53.050 0.003 0.000 0.907 260 N CB 0.125 38.598 38.487 -0.022 0.000 0.977 260 N HN 0.212 nan 8.380 nan 0.000 0.449 261 Y N 0.767 121.042 120.300 -0.041 0.000 2.503 261 Y HA 0.145 4.696 4.550 0.001 0.000 0.278 261 Y C 0.549 176.420 175.900 -0.049 0.000 1.111 261 Y CA -0.430 57.667 58.100 -0.004 0.000 1.270 261 Y CB -0.445 38.064 38.460 0.082 0.000 1.063 261 Y HN -0.051 nan 8.280 nan 0.000 0.548 262 N N 2.465 121.242 118.700 0.128 0.000 2.359 262 N HA -0.102 4.638 4.740 0.001 0.000 0.261 262 N C 0.028 175.479 175.510 -0.097 0.000 1.267 262 N CA 0.865 53.896 53.050 -0.032 0.000 0.864 262 N CB -0.002 38.520 38.487 0.057 0.000 1.063 262 N HN 0.190 nan 8.380 nan 0.000 0.474 263 D N -0.146 120.114 120.400 -0.234 0.000 2.792 263 D HA -0.227 4.414 4.640 0.001 0.000 0.231 263 D C 0.584 176.812 176.300 -0.120 0.000 1.160 263 D CA 1.014 54.912 54.000 -0.171 0.000 0.697 263 D CB -0.725 40.021 40.800 -0.091 0.000 1.070 263 D HN 0.676 nan 8.370 nan 0.000 0.426 264 N N -1.413 117.229 118.700 -0.097 0.000 2.995 264 N HA 0.063 4.804 4.740 0.001 0.000 0.254 264 N C -0.583 174.938 175.510 0.018 0.000 0.967 264 N CA 0.214 53.276 53.050 0.020 0.000 1.054 264 N CB 0.259 38.881 38.487 0.225 0.000 1.615 264 N HN -0.022 nan 8.380 nan 0.000 0.766 265 F N 1.791 121.639 119.950 -0.169 0.000 2.404 265 F HA 0.500 5.028 4.527 0.001 0.000 0.339 265 F C 0.204 175.871 175.800 -0.221 0.000 1.105 265 F CA -0.708 57.164 58.000 -0.214 0.000 1.087 265 F CB 1.026 39.713 39.000 -0.522 0.000 1.143 265 F HN -0.020 nan 8.300 nan 0.000 0.491 266 I N 2.992 123.578 120.570 0.027 0.000 2.336 266 I HA 0.254 4.425 4.170 0.001 0.000 0.292 266 I C 0.309 176.450 176.117 0.039 0.000 0.991 266 I CA -0.373 60.932 61.300 0.009 0.000 1.227 266 I CB 1.330 39.311 38.000 -0.031 0.000 1.366 266 I HN 0.595 nan 8.210 nan 0.000 0.466 267 T N 3.322 117.892 114.554 0.028 0.000 2.948 267 T HA 0.544 4.895 4.350 0.001 0.000 0.285 267 T C 1.479 176.128 174.700 -0.085 0.000 1.019 267 T CA -0.800 61.288 62.100 -0.019 0.000 1.013 267 T CB 1.588 70.440 68.868 -0.028 0.000 1.117 267 T HN 0.389 nan 8.240 nan 0.000 0.533 268 L N 0.524 121.721 121.223 -0.045 0.000 2.043 268 L HA -0.176 4.164 4.340 0.001 0.000 0.212 268 L C 3.160 179.982 176.870 -0.080 0.000 1.075 268 L CA 2.035 56.845 54.840 -0.049 0.000 0.752 268 L CB -0.603 41.416 42.059 -0.067 0.000 0.891 268 L HN 0.796 nan 8.230 nan 0.000 0.432 269 R N -0.381 120.043 120.500 -0.127 0.000 2.159 269 R HA -0.125 4.216 4.340 0.001 0.000 0.237 269 R C 1.928 178.106 176.300 -0.204 0.000 1.131 269 R CA 1.455 57.456 56.100 -0.165 0.000 0.982 269 R CB -1.010 29.150 30.300 -0.234 0.000 0.868 269 R HN 0.139 nan 8.270 nan 0.000 0.453 270 V N 0.759 120.491 119.914 -0.303 0.000 2.287 270 V HA -0.232 3.889 4.120 0.001 0.000 0.248 270 V C 1.991 177.827 176.094 -0.429 0.000 1.053 270 V CA 2.161 64.189 62.300 -0.453 0.000 1.027 270 V CB -0.645 30.762 31.823 -0.694 0.000 0.646 270 V HN 0.454 nan 8.190 nan 0.000 0.447 271 W N 0.083 121.302 121.300 -0.135 0.000 2.409 271 W HA -0.044 4.617 4.660 0.001 0.000 0.299 271 W C 2.505 178.971 176.519 -0.088 0.000 1.203 271 W CA 0.714 57.968 57.345 -0.152 0.000 1.298 271 W CB -0.297 29.009 29.460 -0.255 0.000 1.127 271 W HN 0.205 nan 8.180 nan 0.000 0.528 272 E N -0.195 120.066 120.200 0.102 0.000 2.153 272 E HA -0.160 4.190 4.350 0.001 0.000 0.194 272 E C 1.896 178.523 176.600 0.044 0.000 0.988 272 E CA 1.747 58.185 56.400 0.062 0.000 0.811 272 E CB -0.330 29.379 29.700 0.015 0.000 0.746 272 E HN 0.214 nan 8.360 nan 0.000 0.466 273 T N 0.885 115.437 114.554 -0.004 0.000 2.852 273 T HA -0.047 4.304 4.350 0.001 0.000 0.256 273 T C 1.826 176.544 174.700 0.030 0.000 1.038 273 T CA 0.583 62.675 62.100 -0.014 0.000 1.141 273 T CB -0.105 68.712 68.868 -0.084 0.000 0.869 273 T HN 0.118 nan 8.240 nan 0.000 0.439 274 M N 1.245 120.858 119.600 0.021 0.000 2.149 274 M HA -0.100 4.381 4.480 0.001 0.000 0.261 274 M C 2.206 178.644 176.300 0.231 0.000 1.064 274 M CA 1.652 56.999 55.300 0.078 0.000 1.102 274 M CB -0.214 32.417 32.600 0.051 0.000 1.369 274 M HN 0.296 nan 8.290 nan 0.000 0.408 275 A N -0.243 122.713 122.820 0.226 0.000 2.167 275 A HA 0.037 4.358 4.320 0.001 0.000 0.214 275 A C 1.323 178.982 177.584 0.125 0.000 1.151 275 A CA 0.743 52.912 52.037 0.220 0.000 0.735 275 A CB -0.606 18.587 19.000 0.321 0.000 0.802 275 A HN 0.643 nan 8.150 nan 0.000 0.467 276 S N -0.717 115.069 115.700 0.143 0.000 2.661 276 S HA 0.228 4.699 4.470 0.001 0.000 0.265 276 S C 0.441 175.146 174.600 0.175 0.000 1.225 276 S CA 0.348 58.605 58.200 0.095 0.000 0.986 276 S CB 0.730 63.959 63.200 0.048 0.000 1.008 276 S HN 0.207 nan 8.310 nan 0.000 0.565 277 D N -0.139 120.314 120.400 0.090 0.000 2.328 277 D HA 0.339 4.980 4.640 0.001 0.000 0.226 277 D C 0.267 176.585 176.300 0.031 0.000 1.066 277 D CA 0.155 54.206 54.000 0.086 0.000 0.861 277 D CB -0.164 40.659 40.800 0.038 0.000 0.912 277 D HN 0.756 nan 8.370 nan 0.000 0.521 278 A N 0.042 122.876 122.820 0.024 0.000 2.305 278 A HA 0.530 4.851 4.320 0.001 0.000 0.322 278 A C -0.153 177.423 177.584 -0.013 0.000 1.187 278 A CA -0.628 51.406 52.037 -0.006 0.000 0.825 278 A CB 1.212 20.207 19.000 -0.009 0.000 1.164 278 A HN 0.020 nan 8.150 nan 0.000 0.498 279 V N 3.954 123.846 119.914 -0.036 0.000 2.529 279 V HA 0.038 4.158 4.120 0.001 0.000 0.292 279 V C 0.750 176.831 176.094 -0.021 0.000 1.028 279 V CA 0.254 62.535 62.300 -0.032 0.000 1.074 279 V CB 0.735 32.498 31.823 -0.099 0.000 0.958 279 V HN 0.944 nan 8.190 nan 0.000 0.481 280 M N 6.952 126.578 119.600 0.044 0.000 2.184 280 M HA 0.365 4.846 4.480 0.001 0.000 0.351 280 M C -1.117 175.165 176.300 -0.030 0.000 1.395 280 M CA 0.080 55.371 55.300 -0.015 0.000 1.117 280 M CB 0.125 32.694 32.600 -0.052 0.000 1.708 280 M HN 0.509 nan 8.290 nan 0.000 0.468 281 L N 7.562 128.699 121.223 -0.143 0.000 2.319 281 L HA 0.521 4.862 4.340 0.001 0.000 0.281 281 L C -0.912 175.777 176.870 -0.302 0.000 1.005 281 L CA -0.586 54.128 54.840 -0.210 0.000 0.828 281 L CB 1.486 43.432 42.059 -0.189 0.000 1.227 281 L HN 0.728 nan 8.230 nan 0.000 0.415 282 I N 1.935 122.274 120.570 -0.384 0.000 2.359 282 I HA 0.197 4.368 4.170 0.001 0.000 0.294 282 I C 0.109 176.097 176.117 -0.216 0.000 0.987 282 I CA -0.638 60.447 61.300 -0.359 0.000 1.225 282 I CB 1.632 39.361 38.000 -0.452 0.000 1.366 282 I HN 0.486 nan 8.210 nan 0.000 0.466 283 D N 4.796 125.051 120.400 -0.241 0.000 2.434 283 D HA -0.081 4.560 4.640 0.001 0.000 0.252 283 D C 1.077 177.497 176.300 0.200 0.000 1.185 283 D CA 0.285 54.200 54.000 -0.142 0.000 0.886 283 D CB 1.070 41.770 40.800 -0.166 0.000 1.148 283 D HN 0.585 nan 8.370 nan 0.000 0.483 284 E N 3.348 123.705 120.200 0.263 0.000 2.114 284 E HA -0.279 4.071 4.350 0.001 0.000 0.199 284 E C 1.481 178.233 176.600 0.253 0.000 1.008 284 E CA 1.866 58.458 56.400 0.320 0.000 0.810 284 E CB -0.087 29.762 29.700 0.248 0.000 0.739 284 E HN 0.731 nan 8.360 nan 0.000 0.456 285 E N -1.392 118.943 120.200 0.226 0.000 2.204 285 E HA -0.193 4.158 4.350 0.001 0.000 0.195 285 E C 1.642 178.371 176.600 0.215 0.000 0.990 285 E CA 0.926 57.437 56.400 0.186 0.000 0.821 285 E CB -0.280 29.526 29.700 0.176 0.000 0.750 285 E HN 0.427 nan 8.360 nan 0.000 0.477 286 F N 0.924 120.937 119.950 0.104 0.000 2.325 286 F HA -0.048 4.480 4.527 0.002 0.000 0.299 286 F C 0.403 176.268 175.800 0.107 0.000 1.090 286 F CA 1.196 59.254 58.000 0.096 0.000 1.392 286 F CB 0.527 39.566 39.000 0.066 0.000 1.053 286 F HN -0.123 nan 8.300 nan 0.000 0.521 287 D N -0.549 119.955 120.400 0.174 0.000 2.823 287 D HA 0.081 4.721 4.640 0.001 0.000 0.255 287 D C 0.878 177.240 176.300 0.102 0.000 1.257 287 D CA 0.579 54.628 54.000 0.082 0.000 0.803 287 D CB -0.038 40.907 40.800 0.241 0.000 1.384 287 D HN 0.133 nan 8.370 nan 0.000 0.541 288 T N -0.859 113.704 114.554 0.015 0.000 2.929 288 T HA -0.124 4.227 4.350 0.001 0.000 0.271 288 T C 1.269 175.846 174.700 -0.205 0.000 1.085 288 T CA 0.731 62.797 62.100 -0.056 0.000 1.125 288 T CB 0.034 68.872 68.868 -0.049 0.000 0.874 288 T HN 0.049 nan 8.240 nan 0.000 0.494 289 K N 0.531 120.837 120.400 -0.157 0.000 2.387 289 K HA 0.144 4.465 4.320 0.001 0.000 0.198 289 K C -0.059 176.444 176.600 -0.162 0.000 1.022 289 K CA -0.140 56.025 56.287 -0.203 0.000 1.128 289 K CB -0.588 31.844 32.500 -0.113 0.000 0.853 289 K HN 0.719 nan 8.250 nan 0.000 0.523 290 H N 0.908 119.817 119.070 -0.268 0.000 2.677 290 H HA -0.186 4.370 4.556 0.001 0.000 0.321 290 H C 1.306 176.603 175.328 -0.051 0.000 1.171 290 H CA 0.466 56.336 56.048 -0.297 0.000 1.139 290 H CB -0.923 28.585 29.762 -0.423 0.000 1.515 290 H HN 0.380 nan 8.280 nan 0.000 0.423 291 R N 0.182 120.732 120.500 0.084 0.000 2.193 291 R HA 0.010 4.351 4.340 0.001 0.000 0.213 291 R C 1.717 178.042 176.300 0.043 0.000 1.055 291 R CA 1.297 57.422 56.100 0.042 0.000 0.995 291 R CB 0.027 30.325 30.300 -0.003 0.000 0.893 291 R HN 0.434 nan 8.270 nan 0.000 0.459 292 I N 1.151 121.762 120.570 0.067 0.000 2.163 292 I HA -0.038 4.132 4.170 0.001 0.000 0.240 292 I C 1.034 177.116 176.117 -0.059 0.000 1.081 292 I CA 1.209 62.491 61.300 -0.031 0.000 1.353 292 I CB 0.137 38.099 38.000 -0.064 0.000 1.054 292 I HN 0.075 nan 8.210 nan 0.000 0.407 293 I N 0.446 121.018 120.570 0.004 0.000 2.586 293 I HA 0.100 4.270 4.170 0.001 0.000 0.288 293 I C -0.651 175.514 176.117 0.079 0.000 1.147 293 I CA -0.535 60.704 61.300 -0.101 0.000 1.047 293 I CB 1.740 39.439 38.000 -0.503 0.000 1.244 293 I HN -0.058 nan 8.210 nan 0.000 0.429 294 N N 5.009 123.747 118.700 0.063 0.000 3.193 294 N HA 0.053 4.793 4.740 0.001 0.000 0.312 294 N C -1.105 174.496 175.510 0.150 0.000 1.261 294 N CA 0.430 53.552 53.050 0.121 0.000 1.208 294 N CB -0.025 38.508 38.487 0.076 0.000 1.471 294 N HN 0.456 nan 8.380 nan 0.000 0.548 295 D N -0.162 120.370 120.400 0.221 0.000 2.613 295 D HA 0.224 4.864 4.640 0.001 0.000 0.230 295 D C 0.364 176.872 176.300 0.346 0.000 1.365 295 D CA -0.477 53.696 54.000 0.288 0.000 0.976 295 D CB 1.457 42.501 40.800 0.406 0.000 1.415 295 D HN 0.195 nan 8.370 nan 0.000 0.589 296 A N 4.048 127.014 122.820 0.242 0.000 2.125 296 A HA -0.152 4.169 4.320 0.001 0.000 0.219 296 A C 1.862 179.568 177.584 0.204 0.000 1.156 296 A CA 1.010 53.172 52.037 0.209 0.000 0.671 296 A CB -0.175 18.954 19.000 0.214 0.000 0.794 296 A HN 0.624 nan 8.150 nan 0.000 0.459 297 R N -1.698 118.879 120.500 0.127 0.000 2.237 297 R HA -0.061 4.279 4.340 0.001 0.000 0.219 297 R C 0.702 176.874 176.300 -0.213 0.000 1.080 297 R CA 1.132 57.189 56.100 -0.071 0.000 0.995 297 R CB -0.313 29.868 30.300 -0.199 0.000 0.875 297 R HN 0.597 nan 8.270 nan 0.000 0.462 298 F N -1.145 118.749 119.950 -0.094 0.000 2.797 298 F HA 0.121 4.649 4.527 0.001 0.000 0.302 298 F C 0.030 175.495 175.800 -0.560 0.000 1.130 298 F CA 0.012 57.814 58.000 -0.329 0.000 1.387 298 F CB 0.196 38.926 39.000 -0.450 0.000 1.107 298 F HN -0.141 nan 8.300 nan 0.000 0.577 299 Y N -0.410 119.862 120.300 -0.047 0.000 2.409 299 Y HA 0.565 5.116 4.550 0.001 0.000 0.339 299 Y C -0.039 175.845 175.900 -0.027 0.000 1.033 299 Y CA -2.087 55.972 58.100 -0.069 0.000 1.094 299 Y CB 1.582 39.957 38.460 -0.141 0.000 1.210 299 Y HN -0.281 nan 8.280 nan 0.000 0.456 300 V N -0.577 119.400 119.914 0.104 0.000 2.789 300 V HA 0.520 4.640 4.120 0.001 0.000 0.311 300 V C -0.276 175.942 176.094 0.207 0.000 1.073 300 V CA -0.829 61.540 62.300 0.116 0.000 0.921 300 V CB 2.157 34.012 31.823 0.053 0.000 1.009 300 V HN 0.870 nan 8.190 nan 0.000 0.426 301 N N 2.515 121.358 118.700 0.238 0.000 2.402 301 N HA 0.053 4.794 4.740 0.001 0.000 0.174 301 N C 0.151 175.851 175.510 0.316 0.000 1.027 301 N CA 1.217 54.421 53.050 0.257 0.000 0.891 301 N CB 0.261 38.844 38.487 0.160 0.000 1.016 301 N HN 0.984 nan 8.380 nan 0.000 0.439 302 N N -0.978 117.895 118.700 0.289 0.000 3.243 302 N HA 0.112 4.853 4.740 0.001 0.000 0.280 302 N C 0.377 175.913 175.510 0.044 0.000 1.545 302 N CA -0.654 52.418 53.050 0.037 0.000 0.854 302 N CB 1.259 39.727 38.487 -0.032 0.000 1.612 302 N HN -0.294 nan 8.380 nan 0.000 0.577 303 R N -0.482 119.896 120.500 -0.202 0.000 2.080 303 R HA -0.093 4.247 4.340 0.001 0.000 0.236 303 R C 1.706 178.027 176.300 0.035 0.000 1.137 303 R CA 2.260 58.313 56.100 -0.077 0.000 0.943 303 R CB -0.859 29.372 30.300 -0.116 0.000 0.846 303 R HN 0.663 nan 8.270 nan 0.000 0.431 304 A N 1.010 123.841 122.820 0.017 0.000 1.908 304 A HA -0.205 4.115 4.320 0.001 0.000 0.218 304 A C 1.949 179.562 177.584 0.048 0.000 1.181 304 A CA 1.784 53.838 52.037 0.029 0.000 0.627 304 A CB -0.508 18.504 19.000 0.019 0.000 0.818 304 A HN 0.547 nan 8.150 nan 0.000 0.445 305 E N -0.920 119.324 120.200 0.074 0.000 2.106 305 E HA -0.162 4.188 4.350 0.001 0.000 0.192 305 E C 1.953 178.600 176.600 0.078 0.000 0.984 305 E CA 1.120 57.566 56.400 0.078 0.000 0.806 305 E CB -0.230 29.533 29.700 0.104 0.000 0.750 305 E HN 0.537 nan 8.360 nan 0.000 0.458 306 L N 1.165 122.465 121.223 0.129 0.000 2.027 306 L HA -0.138 4.203 4.340 0.001 0.000 0.206 306 L C 2.048 178.947 176.870 0.048 0.000 1.074 306 L CA 1.482 56.382 54.840 0.101 0.000 0.745 306 L CB -0.264 41.922 42.059 0.212 0.000 0.898 306 L HN 0.064 nan 8.230 nan 0.000 0.433 307 I N -0.120 120.481 120.570 0.051 0.000 2.208 307 I HA -0.298 3.873 4.170 0.001 0.000 0.245 307 I C 2.218 178.340 176.117 0.008 0.000 1.097 307 I CA 1.795 63.109 61.300 0.024 0.000 1.363 307 I CB -0.514 37.500 38.000 0.023 0.000 1.051 307 I HN 0.398 nan 8.210 nan 0.000 0.413 308 D N 0.667 121.073 120.400 0.010 0.000 2.117 308 D HA -0.231 4.409 4.640 0.001 0.000 0.198 308 D C 2.246 178.537 176.300 -0.016 0.000 0.982 308 D CA 1.194 55.191 54.000 -0.004 0.000 0.828 308 D CB 0.047 40.847 40.800 -0.000 0.000 0.967 308 D HN -0.065 nan 8.370 nan 0.000 0.464 309 R N -0.073 120.417 120.500 -0.016 0.000 2.081 309 R HA -0.027 4.314 4.340 0.001 0.000 0.235 309 R C 2.148 178.419 176.300 -0.049 0.000 1.131 309 R CA 1.116 57.190 56.100 -0.043 0.000 0.960 309 R CB -0.766 29.501 30.300 -0.055 0.000 0.856 309 R HN 0.162 nan 8.270 nan 0.000 0.436 310 V N 1.376 121.268 119.914 -0.036 0.000 2.427 310 V HA -0.213 3.908 4.120 0.001 0.000 0.248 310 V C 1.783 177.865 176.094 -0.021 0.000 1.051 310 V CA 1.920 64.198 62.300 -0.035 0.000 1.048 310 V CB -0.617 31.189 31.823 -0.027 0.000 0.666 310 V HN 0.367 nan 8.190 nan 0.000 0.456 311 N N 0.100 118.792 118.700 -0.013 0.000 2.166 311 N HA -0.190 4.551 4.740 0.001 0.000 0.186 311 N C 1.920 177.437 175.510 0.013 0.000 1.019 311 N CA 1.500 54.549 53.050 -0.002 0.000 0.856 311 N CB -0.190 38.289 38.487 -0.012 0.000 0.993 311 N HN 0.644 nan 8.380 nan 0.000 0.426 312 E N 0.676 120.872 120.200 -0.007 0.000 2.106 312 E HA -0.062 4.289 4.350 0.001 0.000 0.192 312 E C 1.963 178.579 176.600 0.027 0.000 0.984 312 E CA 0.494 56.899 56.400 0.009 0.000 0.806 312 E CB 0.049 29.734 29.700 -0.025 0.000 0.750 312 E HN 0.267 nan 8.360 nan 0.000 0.458 313 L N 0.426 121.639 121.223 -0.017 0.000 2.093 313 L HA -0.155 4.186 4.340 0.001 0.000 0.208 313 L C 2.467 179.328 176.870 -0.015 0.000 1.085 313 L CA 1.158 55.976 54.840 -0.036 0.000 0.755 313 L CB -0.209 41.809 42.059 -0.068 0.000 0.904 313 L HN 0.033 nan 8.230 nan 0.000 0.435 314 K N -1.275 119.127 120.400 0.005 0.000 2.148 314 K HA -0.181 4.140 4.320 0.001 0.000 0.204 314 K C 2.142 178.761 176.600 0.030 0.000 1.050 314 K CA 0.864 57.157 56.287 0.009 0.000 0.942 314 K CB -0.197 32.311 32.500 0.013 0.000 0.724 314 K HN 0.358 nan 8.250 nan 0.000 0.446 315 H N -0.126 118.924 119.070 -0.034 0.000 2.403 315 H HA 0.057 4.613 4.556 0.001 0.000 0.298 315 H C 0.019 175.329 175.328 -0.030 0.000 1.059 315 H CA 0.887 56.918 56.048 -0.028 0.000 1.363 315 H CB 0.482 30.228 29.762 -0.026 0.000 1.410 315 H HN -0.049 nan 8.280 nan 0.000 0.528 316 S N 0.617 116.296 115.700 -0.035 0.000 2.601 316 S HA 0.106 4.577 4.470 0.001 0.000 0.312 316 S C 0.205 174.765 174.600 -0.067 0.000 1.107 316 S CA -0.722 57.428 58.200 -0.084 0.000 1.129 316 S CB 1.086 64.294 63.200 0.015 0.000 0.982 316 S HN 0.369 nan 8.310 nan 0.000 0.469 317 D N 3.615 123.965 120.400 -0.085 0.000 2.219 317 D HA -0.092 4.549 4.640 0.001 0.000 0.205 317 D C 1.684 177.953 176.300 -0.052 0.000 0.970 317 D CA 1.177 55.140 54.000 -0.063 0.000 0.851 317 D CB 0.203 40.966 40.800 -0.062 0.000 0.943 317 D HN 0.429 nan 8.370 nan 0.000 0.488 318 V N 0.423 120.306 119.914 -0.051 0.000 2.343 318 V HA -0.191 3.930 4.120 0.001 0.000 0.247 318 V C 2.437 178.509 176.094 -0.038 0.000 1.051 318 V CA 1.408 63.686 62.300 -0.038 0.000 1.036 318 V CB -0.521 31.283 31.823 -0.032 0.000 0.654 318 V HN 0.289 nan 8.190 nan 0.000 0.451 319 L N 0.383 121.581 121.223 -0.041 0.000 2.017 319 L HA -0.137 4.203 4.340 0.001 0.000 0.208 319 L C 2.552 179.374 176.870 -0.079 0.000 1.073 319 L CA 2.109 56.916 54.840 -0.055 0.000 0.745 319 L CB -0.784 41.245 42.059 -0.051 0.000 0.894 319 L HN 0.194 nan 8.230 nan 0.000 0.432 320 R N -0.304 120.151 120.500 -0.075 0.000 2.083 320 R HA -0.199 4.141 4.340 0.001 0.000 0.237 320 R C 2.327 178.583 176.300 -0.074 0.000 1.137 320 R CA 2.010 58.059 56.100 -0.085 0.000 0.951 320 R CB -0.167 30.093 30.300 -0.067 0.000 0.851 320 R HN 0.385 nan 8.270 nan 0.000 0.434 321 K N 0.089 120.457 120.400 -0.053 0.000 2.097 321 K HA -0.180 4.141 4.320 0.001 0.000 0.206 321 K C 2.097 178.677 176.600 -0.034 0.000 1.049 321 K CA 1.471 57.735 56.287 -0.039 0.000 0.933 321 K CB -0.118 32.367 32.500 -0.025 0.000 0.717 321 K HN 0.342 nan 8.250 nan 0.000 0.442 322 E N 1.088 121.269 120.200 -0.031 0.000 2.051 322 E HA -0.193 4.158 4.350 0.001 0.000 0.192 322 E C 2.004 178.607 176.600 0.005 0.000 0.991 322 E CA 1.148 57.542 56.400 -0.011 0.000 0.799 322 E CB 0.038 29.730 29.700 -0.013 0.000 0.748 322 E HN 0.258 nan 8.360 nan 0.000 0.449 323 M N 0.403 119.982 119.600 -0.035 0.000 2.175 323 M HA -0.142 4.338 4.480 0.001 0.000 0.264 323 M C 2.416 178.777 176.300 0.101 0.000 1.063 323 M CA 1.068 56.376 55.300 0.013 0.000 1.119 323 M CB -0.117 32.289 32.600 -0.322 0.000 1.377 323 M HN 0.197 nan 8.290 nan 0.000 0.415 324 L N -0.239 120.949 121.223 -0.059 0.000 2.046 324 L HA -0.200 4.141 4.340 0.001 0.000 0.208 324 L C 2.817 179.495 176.870 -0.321 0.000 1.077 324 L CA 1.601 56.295 54.840 -0.243 0.000 0.747 324 L CB -0.710 41.204 42.059 -0.242 0.000 0.896 324 L HN 0.424 nan 8.230 nan 0.000 0.432 325 S N -0.032 115.607 115.700 -0.101 0.000 2.382 325 S HA -0.168 4.303 4.470 0.001 0.000 0.228 325 S C 1.892 176.506 174.600 0.024 0.000 1.027 325 S CA 0.957 59.151 58.200 -0.009 0.000 0.991 325 S CB -0.629 62.587 63.200 0.027 0.000 0.823 325 S HN 0.358 nan 8.310 nan 0.000 0.469 326 I N 2.856 123.457 120.570 0.051 0.000 2.202 326 I HA -0.244 3.926 4.170 0.001 0.000 0.242 326 I C 3.095 179.201 176.117 -0.018 0.000 1.091 326 I CA 1.796 63.135 61.300 0.065 0.000 1.368 326 I CB -0.559 37.552 38.000 0.185 0.000 1.058 326 I HN 0.555 nan 8.210 nan 0.000 0.410 327 Q N 0.164 119.928 119.800 -0.060 0.000 2.167 327 Q HA -0.236 4.105 4.340 0.001 0.000 0.202 327 Q C 2.016 178.042 176.000 0.044 0.000 0.970 327 Q CA 1.455 57.176 55.803 -0.136 0.000 0.855 327 Q CB -0.448 28.203 28.738 -0.146 0.000 0.911 327 Q HN 0.508 nan 8.270 nan 0.000 0.438 328 H N 1.293 120.379 119.070 0.026 0.000 2.389 328 H HA -0.049 4.507 4.556 0.001 0.000 0.299 328 H C 1.428 176.774 175.328 0.030 0.000 1.081 328 H CA 1.401 57.474 56.048 0.042 0.000 1.345 328 H CB -0.151 29.638 29.762 0.045 0.000 1.393 328 H HN 0.422 nan 8.280 nan 0.000 0.520 329 D N 0.320 120.806 120.400 0.143 0.000 2.117 329 D HA -0.108 4.533 4.640 0.001 0.000 0.197 329 D C 2.306 178.635 176.300 0.049 0.000 0.987 329 D CA 0.440 54.487 54.000 0.079 0.000 0.829 329 D CB -0.072 40.761 40.800 0.056 0.000 0.961 329 D HN 0.197 nan 8.370 nan 0.000 0.460 330 I N 0.849 121.438 120.570 0.031 0.000 2.286 330 I HA -0.180 3.990 4.170 0.001 0.000 0.248 330 I C 2.548 178.698 176.117 0.056 0.000 1.115 330 I CA 0.617 61.929 61.300 0.019 0.000 1.392 330 I CB -0.976 37.002 38.000 -0.036 0.000 1.065 330 I HN 0.078 nan 8.210 nan 0.000 0.418 331 L N 0.800 122.075 121.223 0.086 0.000 2.017 331 L HA -0.236 4.105 4.340 0.001 0.000 0.208 331 L C 2.126 178.964 176.870 -0.052 0.000 1.073 331 L CA 1.755 56.646 54.840 0.085 0.000 0.745 331 L CB -0.388 41.753 42.059 0.137 0.000 0.894 331 L HN 0.280 nan 8.230 nan 0.000 0.432 332 N N -0.877 117.815 118.700 -0.013 0.000 2.289 332 N HA -0.207 4.534 4.740 0.001 0.000 0.184 332 N C 1.585 177.068 175.510 -0.046 0.000 1.016 332 N CA 0.613 53.638 53.050 -0.042 0.000 0.872 332 N CB 0.091 38.584 38.487 0.008 0.000 0.973 332 N HN 0.133 nan 8.380 nan 0.000 0.433 333 K N 0.229 120.618 120.400 -0.019 0.000 2.148 333 K HA 0.030 4.351 4.320 0.001 0.000 0.204 333 K C 1.865 178.449 176.600 -0.027 0.000 1.050 333 K CA 1.104 57.385 56.287 -0.010 0.000 0.942 333 K CB -0.441 32.065 32.500 0.010 0.000 0.724 333 K HN 0.067 nan 8.250 nan 0.000 0.446 334 T N 0.022 114.541 114.554 -0.058 0.000 2.896 334 T HA -0.001 4.350 4.350 0.001 0.000 0.263 334 T C 1.710 176.326 174.700 -0.140 0.000 1.050 334 T CA 0.799 62.840 62.100 -0.098 0.000 1.140 334 T CB -0.022 68.744 68.868 -0.171 0.000 0.877 334 T HN 0.175 nan 8.240 nan 0.000 0.457 335 R N 1.158 121.522 120.500 -0.226 0.000 2.120 335 R HA 0.069 4.410 4.340 0.001 0.000 0.234 335 R C 2.674 178.941 176.300 -0.055 0.000 1.123 335 R CA 1.112 57.087 56.100 -0.209 0.000 0.975 335 R CB -0.372 29.744 30.300 -0.307 0.000 0.866 335 R HN 0.319 nan 8.270 nan 0.000 0.446 336 A N 1.057 123.848 122.820 -0.048 0.000 2.125 336 A HA -0.101 4.220 4.320 0.001 0.000 0.219 336 A C 1.145 178.724 177.584 -0.007 0.000 1.156 336 A CA 1.180 53.205 52.037 -0.020 0.000 0.671 336 A CB 0.079 19.071 19.000 -0.012 0.000 0.794 336 A HN 0.004 nan 8.150 nan 0.000 0.459 337 K N -0.072 120.328 120.400 -0.002 0.000 2.681 337 K HA 0.151 4.472 4.320 0.001 0.000 0.211 337 K C 0.948 177.535 176.600 -0.021 0.000 1.075 337 K CA 0.005 56.297 56.287 0.008 0.000 1.141 337 K CB 0.349 32.866 32.500 0.028 0.000 0.896 337 K HN 0.618 nan 8.250 nan 0.000 0.470 338 K N 1.226 121.580 120.400 -0.077 0.000 2.063 338 K HA -0.135 4.186 4.320 0.001 0.000 0.208 338 K C 1.799 178.353 176.600 -0.077 0.000 1.048 338 K CA 1.445 57.573 56.287 -0.265 0.000 0.928 338 K CB 0.080 32.481 32.500 -0.165 0.000 0.713 338 K HN 0.123 nan 8.250 nan 0.000 0.442 339 A N 1.371 124.182 122.820 -0.016 0.000 1.892 339 A HA -0.239 4.082 4.320 0.001 0.000 0.218 339 A C 1.881 179.490 177.584 0.041 0.000 1.188 339 A CA 1.994 54.041 52.037 0.016 0.000 0.631 339 A CB -0.576 18.430 19.000 0.010 0.000 0.822 339 A HN 0.525 nan 8.150 nan 0.000 0.447 340 E N -1.982 118.250 120.200 0.053 0.000 2.106 340 E HA -0.218 4.133 4.350 0.001 0.000 0.192 340 E C 1.717 178.394 176.600 0.130 0.000 0.984 340 E CA 1.162 57.606 56.400 0.074 0.000 0.806 340 E CB -0.223 29.522 29.700 0.074 0.000 0.750 340 E HN 0.857 nan 8.360 nan 0.000 0.458 341 W N 1.934 123.195 121.300 -0.066 0.000 2.355 341 W HA -0.205 4.456 4.660 0.001 0.000 0.309 341 W C 1.995 178.587 176.519 0.122 0.000 1.206 341 W CA 1.650 58.990 57.345 -0.007 0.000 1.284 341 W CB -0.040 29.242 29.460 -0.297 0.000 1.145 341 W HN 0.002 nan 8.180 nan 0.000 0.502 342 Q N -0.271 119.611 119.800 0.137 0.000 2.084 342 Q HA -0.223 4.118 4.340 0.001 0.000 0.202 342 Q C 1.743 177.698 176.000 -0.075 0.000 0.978 342 Q CA 1.810 57.601 55.803 -0.020 0.000 0.844 342 Q CB -0.464 28.312 28.738 0.063 0.000 0.898 342 Q HN 0.204 nan 8.270 nan 0.000 0.426 343 D N 0.425 120.806 120.400 -0.031 0.000 2.117 343 D HA -0.125 4.516 4.640 0.001 0.000 0.197 343 D C 1.755 177.994 176.300 -0.101 0.000 0.987 343 D CA 1.367 55.334 54.000 -0.054 0.000 0.829 343 D CB -0.200 40.588 40.800 -0.019 0.000 0.961 343 D HN 0.276 nan 8.370 nan 0.000 0.460 344 A N 0.032 122.815 122.820 -0.061 0.000 1.930 344 A HA -0.144 4.176 4.320 0.001 0.000 0.217 344 A C 2.060 179.419 177.584 -0.376 0.000 1.175 344 A CA 0.824 52.824 52.037 -0.061 0.000 0.627 344 A CB -0.856 18.252 19.000 0.179 0.000 0.815 344 A HN 0.254 nan 8.150 nan 0.000 0.443 345 F N 0.797 120.250 119.950 -0.829 0.000 2.146 345 F HA -0.086 4.442 4.527 0.001 0.000 0.298 345 F C 2.080 177.448 175.800 -0.720 0.000 1.096 345 F CA 1.932 59.126 58.000 -1.343 0.000 1.275 345 F CB -0.193 38.003 39.000 -1.339 0.000 1.008 345 F HN 0.116 nan 8.300 nan 0.000 0.480 346 K N 0.241 120.351 120.400 -0.482 0.000 2.097 346 K HA -0.231 4.090 4.320 0.001 0.000 0.206 346 K C 2.216 178.559 176.600 -0.429 0.000 1.049 346 K CA 1.648 57.681 56.287 -0.423 0.000 0.933 346 K CB -0.286 32.090 32.500 -0.206 0.000 0.717 346 K HN 0.233 nan 8.250 nan 0.000 0.442 347 K N 0.930 121.124 120.400 -0.343 0.000 2.097 347 K HA -0.112 4.209 4.320 0.001 0.000 0.206 347 K C 2.087 178.501 176.600 -0.310 0.000 1.049 347 K CA 1.174 57.309 56.287 -0.253 0.000 0.933 347 K CB -0.073 32.330 32.500 -0.160 0.000 0.717 347 K HN 0.120 nan 8.250 nan 0.000 0.442 348 A N 1.739 124.282 122.820 -0.462 0.000 1.972 348 A HA -0.093 4.228 4.320 0.001 0.000 0.219 348 A C 1.827 179.117 177.584 -0.490 0.000 1.169 348 A CA 1.427 53.197 52.037 -0.445 0.000 0.635 348 A CB -0.605 18.028 19.000 -0.613 0.000 0.810 348 A HN 0.562 nan 8.150 nan 0.000 0.446 349 I N -4.963 115.138 120.570 -0.783 0.000 3.874 349 I HA 0.221 4.392 4.170 0.001 0.000 0.331 349 I C -0.860 174.868 176.117 -0.649 0.000 1.489 349 I CA -0.184 60.489 61.300 -1.045 0.000 1.187 349 I CB -0.238 37.023 38.000 -1.232 0.000 1.150 349 I HN 0.000 nan 8.210 nan 0.000 0.412 350 D N 1.842 122.048 120.400 -0.325 0.000 2.723 350 D HA -0.144 4.497 4.640 0.001 0.000 0.236 350 D C -0.166 176.038 176.300 -0.160 0.000 1.138 350 D CA 0.827 54.735 54.000 -0.154 0.000 0.676 350 D CB -1.068 39.728 40.800 -0.006 0.000 1.069 350 D HN 0.493 nan 8.370 nan 0.000 0.430 351 L N 0.000 121.098 121.223 -0.208 0.000 2.949 351 L HA 0.000 4.341 4.340 0.001 0.000 0.249 351 L CA 0.000 54.746 54.840 -0.156 0.000 0.813 351 L CB 0.000 41.949 42.059 -0.184 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502