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 1jg7_1_A 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 0.000 176.335 176.300 0.058 0.000 1.140 1 M CA 0.000 55.319 55.300 0.031 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 K N 5.026 125.484 120.400 0.098 0.000 2.426 2 K HA 0.835 5.115 4.320 -0.067 0.000 0.254 2 K C -1.877 174.902 176.600 0.298 0.000 0.936 2 K CA -0.252 56.140 56.287 0.175 0.000 0.801 2 K CB 1.252 33.816 32.500 0.107 0.000 1.139 2 K HN 0.795 nan 8.250 nan 0.000 0.424 3 I N 2.833 123.566 120.570 0.272 0.000 2.493 3 I HA 0.630 4.760 4.170 -0.067 0.000 0.298 3 I C -0.402 175.751 176.117 0.060 0.000 0.998 3 I CA -1.206 60.201 61.300 0.178 0.000 1.137 3 I CB 2.101 40.148 38.000 0.079 0.000 1.310 3 I HN 0.695 nan 8.210 nan 0.000 0.445 4 A N 7.127 129.838 122.820 -0.182 0.000 2.331 4 A HA 0.808 5.088 4.320 -0.067 0.000 0.320 4 A C -1.016 176.462 177.584 -0.178 0.000 1.138 4 A CA -0.500 51.250 52.037 -0.478 0.000 0.790 4 A CB 1.352 19.745 19.000 -1.013 0.000 1.206 4 A HN 0.740 nan 8.150 nan 0.000 0.470 5 I N 3.707 124.206 120.570 -0.117 0.000 2.545 5 I HA 0.752 4.882 4.170 -0.067 0.000 0.292 5 I C -0.996 175.089 176.117 -0.054 0.000 1.040 5 I CA -1.169 60.114 61.300 -0.028 0.000 1.068 5 I CB 1.395 39.417 38.000 0.036 0.000 1.251 5 I HN 0.759 nan 8.210 nan 0.000 0.424 6 I N 4.122 124.698 120.570 0.010 0.000 3.074 6 I HA 0.537 4.667 4.170 -0.067 0.000 0.310 6 I C -1.666 174.496 176.117 0.074 0.000 1.153 6 I CA -0.877 60.438 61.300 0.026 0.000 0.993 6 I CB 2.166 40.250 38.000 0.140 0.000 1.237 6 I HN 0.490 nan 8.210 nan 0.000 0.443 7 N N 3.832 122.582 118.700 0.082 0.000 2.419 7 N HA 0.292 4.992 4.740 -0.067 0.000 0.277 7 N C 0.121 175.725 175.510 0.157 0.000 1.006 7 N CA -0.526 52.582 53.050 0.097 0.000 0.923 7 N CB 2.149 40.674 38.487 0.064 0.000 1.140 7 N HN 0.979 nan 8.380 nan 0.000 0.488 8 M N 2.608 122.317 119.600 0.181 0.000 2.460 8 M HA 0.058 4.498 4.480 -0.067 0.000 0.263 8 M C 0.780 177.170 176.300 0.150 0.000 1.071 8 M CA 1.396 56.824 55.300 0.214 0.000 1.096 8 M CB 0.194 32.988 32.600 0.323 0.000 1.408 8 M HN 0.680 nan 8.290 nan 0.000 0.463 9 G N -0.315 108.556 108.800 0.119 0.000 4.750 9 G HA2 0.206 4.126 3.960 -0.067 0.000 0.266 9 G HA3 0.206 4.126 3.960 -0.067 0.000 0.266 9 G C -1.188 173.755 174.900 0.071 0.000 1.000 9 G CA -0.520 44.622 45.100 0.070 0.000 0.776 9 G HN 0.393 nan 8.290 nan 0.000 0.357 10 N N 0.347 119.099 118.700 0.087 0.000 2.264 10 N HA 0.341 5.041 4.740 -0.067 0.000 0.288 10 N C -1.113 174.437 175.510 0.066 0.000 1.094 10 N CA -0.824 52.272 53.050 0.076 0.000 0.817 10 N CB 1.456 39.987 38.487 0.072 0.000 1.604 10 N HN 0.018 nan 8.380 nan 0.000 0.473 11 N N 0.350 119.083 118.700 0.055 0.000 2.479 11 N HA 0.226 4.926 4.740 -0.067 0.000 0.257 11 N C -1.331 174.174 175.510 -0.008 0.000 1.232 11 N CA 0.011 53.080 53.050 0.030 0.000 0.920 11 N CB 0.646 39.150 38.487 0.029 0.000 1.105 11 N HN 0.244 nan 8.380 nan 0.000 0.444 12 V N 5.049 124.932 119.914 -0.051 0.000 2.409 12 V HA 0.418 4.498 4.120 -0.067 0.000 0.291 12 V C 0.760 176.794 176.094 -0.100 0.000 1.020 12 V CA -0.324 61.921 62.300 -0.092 0.000 0.848 12 V CB 0.997 32.740 31.823 -0.133 0.000 0.990 12 V HN 0.699 nan 8.190 nan 0.000 0.430 13 I N 2.835 123.348 120.570 -0.095 0.000 3.680 13 I HA 0.247 4.377 4.170 -0.067 0.000 0.261 13 I C 0.489 176.570 176.117 -0.059 0.000 1.121 13 I CA 0.084 61.346 61.300 -0.063 0.000 1.429 13 I CB 0.838 38.816 38.000 -0.036 0.000 1.719 13 I HN 0.753 nan 8.210 nan 0.000 0.413 14 N N -0.072 118.555 118.700 -0.122 0.000 3.479 14 N HA 0.298 4.998 4.740 -0.067 0.000 0.336 14 N C -0.538 174.751 175.510 -0.368 0.000 1.623 14 N CA -0.599 52.334 53.050 -0.194 0.000 0.759 14 N CB 0.184 38.686 38.487 0.025 0.000 2.016 14 N HN -0.118 nan 8.380 nan 0.000 0.637 15 F N -0.147 119.845 119.950 0.070 0.000 2.660 15 F HA 0.456 4.942 4.527 -0.068 0.000 0.302 15 F C 1.565 177.417 175.800 0.087 0.000 1.103 15 F CA -0.284 57.762 58.000 0.077 0.000 1.340 15 F CB 0.035 39.082 39.000 0.078 0.000 1.048 15 F HN 0.320 nan 8.300 nan 0.000 0.551 16 K N -0.003 120.497 120.400 0.167 0.000 2.155 16 K HA -0.031 4.249 4.320 -0.067 0.000 0.203 16 K C 1.023 177.698 176.600 0.124 0.000 1.052 16 K CA 1.256 57.626 56.287 0.138 0.000 0.948 16 K CB -0.133 32.425 32.500 0.097 0.000 0.728 16 K HN 0.267 nan 8.250 nan 0.000 0.448 17 T N -2.833 111.782 114.554 0.102 0.000 2.918 17 T HA 0.256 4.566 4.350 -0.067 0.000 0.286 17 T C 1.251 176.020 174.700 0.114 0.000 1.026 17 T CA -0.996 61.163 62.100 0.098 0.000 1.031 17 T CB 2.046 70.957 68.868 0.072 0.000 1.046 17 T HN -0.237 nan 8.240 nan 0.000 0.479 18 V N 2.611 122.596 119.914 0.118 0.000 2.295 18 V HA -0.041 4.040 4.120 -0.067 0.000 0.246 18 V C -0.210 175.952 176.094 0.113 0.000 1.049 18 V CA 1.623 63.999 62.300 0.126 0.000 1.024 18 V CB -1.454 30.436 31.823 0.112 0.000 0.648 18 V HN 0.815 nan 8.190 nan 0.000 0.447 19 P HA -0.153 nan 4.420 nan 0.000 0.217 19 P C 2.013 179.345 177.300 0.052 0.000 1.150 19 P CA 1.998 65.146 63.100 0.081 0.000 0.832 19 P CB -0.015 31.733 31.700 0.080 0.000 0.787 20 S N -0.449 115.267 115.700 0.027 0.000 2.355 20 S HA -0.099 4.331 4.470 -0.067 0.000 0.222 20 S C 2.214 176.768 174.600 -0.077 0.000 1.031 20 S CA 1.714 59.887 58.200 -0.045 0.000 0.993 20 S CB -0.955 62.204 63.200 -0.069 0.000 0.859 20 S HN 0.082 nan 8.310 nan 0.000 0.453 21 S N 1.842 117.555 115.700 0.020 0.000 2.359 21 S HA -0.181 4.249 4.470 -0.067 0.000 0.224 21 S C 1.888 176.678 174.600 0.317 0.000 1.035 21 S CA 1.673 59.990 58.200 0.195 0.000 1.018 21 S CB -0.623 62.846 63.200 0.447 0.000 0.876 21 S HN 0.871 nan 8.310 nan 0.000 0.448 22 E N 0.858 121.183 120.200 0.210 0.000 2.110 22 E HA -0.151 4.159 4.350 -0.067 0.000 0.193 22 E C 1.717 178.356 176.600 0.065 0.000 0.988 22 E CA 1.631 58.132 56.400 0.168 0.000 0.804 22 E CB -0.813 28.984 29.700 0.162 0.000 0.745 22 E HN 0.370 nan 8.360 nan 0.000 0.458 23 T N 1.629 116.203 114.554 0.034 0.000 2.777 23 T HA -0.044 4.266 4.350 -0.067 0.000 0.266 23 T C 1.974 176.658 174.700 -0.026 0.000 1.040 23 T CA 1.243 63.336 62.100 -0.012 0.000 1.141 23 T CB -0.182 68.663 68.868 -0.039 0.000 0.868 23 T HN 0.169 nan 8.240 nan 0.000 0.444 24 I N -0.414 120.107 120.570 -0.082 0.000 2.315 24 I HA -0.126 4.004 4.170 -0.067 0.000 0.248 24 I C 2.117 178.248 176.117 0.023 0.000 1.117 24 I CA 1.334 62.546 61.300 -0.146 0.000 1.404 24 I CB -0.377 37.277 38.000 -0.576 0.000 1.071 24 I HN 0.205 nan 8.210 nan 0.000 0.419 25 Y N 0.869 121.137 120.300 -0.054 0.000 2.181 25 Y HA -0.214 4.296 4.550 -0.067 0.000 0.288 25 Y C 2.430 178.137 175.900 -0.322 0.000 1.146 25 Y CA 1.455 59.469 58.100 -0.143 0.000 1.164 25 Y CB -0.262 38.059 38.460 -0.233 0.000 0.982 25 Y HN 0.057 nan 8.280 nan 0.000 0.515 26 L N -1.584 119.507 121.223 -0.220 0.000 2.046 26 L HA -0.233 4.067 4.340 -0.067 0.000 0.208 26 L C 2.310 179.140 176.870 -0.066 0.000 1.077 26 L CA 1.336 56.036 54.840 -0.233 0.000 0.747 26 L CB -0.668 41.292 42.059 -0.166 0.000 0.896 26 L HN 0.257 nan 8.230 nan 0.000 0.432 27 F N 1.063 120.937 119.950 -0.127 0.000 2.095 27 F HA -0.238 4.249 4.527 -0.067 0.000 0.298 27 F C 2.399 178.161 175.800 -0.063 0.000 1.104 27 F CA 1.660 59.609 58.000 -0.084 0.000 1.232 27 F CB -0.220 38.727 39.000 -0.088 0.000 0.987 27 F HN -0.151 nan 8.300 nan 0.000 0.475 28 K N -0.032 120.211 120.400 -0.262 0.000 2.057 28 K HA -0.130 4.150 4.320 -0.067 0.000 0.207 28 K C 2.177 178.640 176.600 -0.229 0.000 1.049 28 K CA 1.440 57.515 56.287 -0.353 0.000 0.931 28 K CB -0.740 31.671 32.500 -0.148 0.000 0.714 28 K HN 0.287 nan 8.250 nan 0.000 0.440 29 V N 1.595 121.438 119.914 -0.119 0.000 2.515 29 V HA -0.175 3.905 4.120 -0.067 0.000 0.250 29 V C 1.831 177.884 176.094 -0.069 0.000 1.058 29 V CA 1.402 63.687 62.300 -0.024 0.000 1.064 29 V CB -0.185 31.701 31.823 0.105 0.000 0.675 29 V HN 0.263 nan 8.190 nan 0.000 0.461 30 I N -0.622 119.858 120.570 -0.149 0.000 2.353 30 I HA -0.139 3.991 4.170 -0.067 0.000 0.248 30 I C 2.476 178.521 176.117 -0.120 0.000 1.119 30 I CA 1.449 62.678 61.300 -0.118 0.000 1.417 30 I CB -0.333 37.627 38.000 -0.066 0.000 1.078 30 I HN 0.242 nan 8.210 nan 0.000 0.421 31 S N 0.361 115.916 115.700 -0.241 0.000 2.402 31 S HA -0.157 4.273 4.470 -0.067 0.000 0.229 31 S C 1.738 176.255 174.600 -0.139 0.000 1.021 31 S CA 1.114 59.168 58.200 -0.243 0.000 0.974 31 S CB -0.240 62.680 63.200 -0.467 0.000 0.800 31 S HN 0.464 nan 8.310 nan 0.000 0.484 32 E N 1.169 121.299 120.200 -0.117 0.000 2.427 32 E HA -0.005 4.305 4.350 -0.067 0.000 0.196 32 E C 1.402 177.991 176.600 -0.018 0.000 1.028 32 E CA 0.577 56.944 56.400 -0.054 0.000 0.864 32 E CB -0.178 29.504 29.700 -0.031 0.000 0.813 32 E HN 0.685 nan 8.360 nan 0.000 0.514 33 M N -1.939 117.652 119.600 -0.015 0.000 2.637 33 M HA 0.399 4.839 4.480 -0.067 0.000 0.286 33 M C 0.494 176.790 176.300 -0.007 0.000 1.246 33 M CA 0.154 55.457 55.300 0.005 0.000 0.978 33 M CB 0.404 33.019 32.600 0.023 0.000 1.417 33 M HN -0.046 nan 8.290 nan 0.000 0.487 34 G N 1.983 110.773 108.800 -0.017 0.000 2.470 34 G HA2 -0.139 3.781 3.960 -0.067 0.000 0.286 34 G HA3 -0.139 3.781 3.960 -0.067 0.000 0.286 34 G C -0.920 173.972 174.900 -0.015 0.000 1.115 34 G CA -0.202 44.889 45.100 -0.016 0.000 1.122 34 G HN 0.590 nan 8.290 nan 0.000 0.522 35 L N -0.448 120.764 121.223 -0.018 0.000 2.505 35 L HA 0.386 4.686 4.340 -0.067 0.000 0.259 35 L C 0.095 176.968 176.870 0.005 0.000 0.952 35 L CA -0.909 53.929 54.840 -0.004 0.000 0.840 35 L CB 2.216 44.275 42.059 0.001 0.000 1.358 35 L HN 0.318 nan 8.230 nan 0.000 0.409 36 N N 1.887 120.608 118.700 0.035 0.000 2.402 36 N HA 0.401 5.102 4.740 -0.067 0.000 0.252 36 N C -1.333 174.248 175.510 0.117 0.000 1.118 36 N CA -0.200 52.892 53.050 0.069 0.000 0.945 36 N CB 1.208 39.739 38.487 0.074 0.000 1.147 36 N HN 0.339 nan 8.380 nan 0.000 0.495 37 V N 3.176 123.173 119.914 0.137 0.000 2.876 37 V HA 0.485 4.565 4.120 -0.067 0.000 0.312 37 V C -1.466 174.834 176.094 0.342 0.000 1.085 37 V CA -0.662 61.758 62.300 0.202 0.000 0.945 37 V CB 2.197 34.108 31.823 0.146 0.000 1.017 37 V HN 0.607 nan 8.190 nan 0.000 0.428 38 D N 4.767 125.315 120.400 0.247 0.000 2.575 38 D HA 0.533 5.133 4.640 -0.067 0.000 0.236 38 D C -0.606 175.662 176.300 -0.052 0.000 1.075 38 D CA -0.072 54.015 54.000 0.145 0.000 0.860 38 D CB 2.559 43.446 40.800 0.145 0.000 1.475 38 D HN 0.508 nan 8.370 nan 0.000 0.474 39 I N 1.982 122.402 120.570 -0.249 0.000 2.353 39 I HA 0.268 4.398 4.170 -0.067 0.000 0.293 39 I C -0.212 175.699 176.117 -0.344 0.000 0.992 39 I CA -0.682 60.430 61.300 -0.313 0.000 1.268 39 I CB 1.138 38.865 38.000 -0.455 0.000 1.387 39 I HN 0.065 nan 8.210 nan 0.000 0.478 40 I N 5.175 125.496 120.570 -0.415 0.000 2.378 40 I HA 0.438 4.569 4.170 -0.067 0.000 0.291 40 I C 0.150 175.681 176.117 -0.977 0.000 0.992 40 I CA 0.039 60.937 61.300 -0.669 0.000 1.154 40 I CB 1.191 38.722 38.000 -0.782 0.000 1.315 40 I HN 0.552 nan 8.210 nan 0.000 0.448 41 S N 4.317 119.377 115.700 -1.066 0.000 2.998 41 S HA 0.600 5.031 4.470 -0.067 0.000 0.321 41 S C 1.053 175.156 174.600 -0.828 0.000 1.171 41 S CA -0.566 57.074 58.200 -0.932 0.000 0.882 41 S CB 0.966 63.932 63.200 -0.389 0.000 1.301 41 S HN 0.527 nan 8.310 nan 0.000 0.629 42 L N 0.569 121.661 121.223 -0.217 0.000 2.046 42 L HA 0.105 4.405 4.340 -0.067 0.000 0.208 42 L C 0.599 177.443 176.870 -0.043 0.000 1.077 42 L CA 1.303 56.158 54.840 0.024 0.000 0.747 42 L CB -0.323 41.785 42.059 0.083 0.000 0.896 42 L HN 0.418 nan 8.230 nan 0.000 0.432 43 K N -0.999 119.339 120.400 -0.103 0.000 2.466 43 K HA 0.268 4.548 4.320 -0.067 0.000 0.260 43 K C -0.871 175.658 176.600 -0.119 0.000 1.011 43 K CA -0.945 55.293 56.287 -0.082 0.000 0.871 43 K CB 1.631 34.104 32.500 -0.045 0.000 1.404 43 K HN -0.227 nan 8.250 nan 0.000 0.450 44 N N -0.420 118.226 118.700 -0.091 0.000 2.518 44 N HA 0.392 5.092 4.740 -0.067 0.000 0.266 44 N C -0.628 174.823 175.510 -0.099 0.000 1.196 44 N CA 0.592 53.583 53.050 -0.098 0.000 0.947 44 N CB 0.935 39.382 38.487 -0.067 0.000 1.098 44 N HN 0.668 nan 8.380 nan 0.000 0.450 45 G N 0.008 108.735 108.800 -0.121 0.000 2.619 45 G HA2 0.195 4.115 3.960 -0.067 0.000 0.305 45 G HA3 0.195 4.115 3.960 -0.067 0.000 0.305 45 G C 0.476 175.265 174.900 -0.184 0.000 1.330 45 G CA -0.529 44.493 45.100 -0.130 0.000 0.789 45 G HN 0.383 nan 8.290 nan 0.000 0.487 46 V N -0.503 119.258 119.914 -0.255 0.000 2.317 46 V HA -0.186 3.894 4.120 -0.067 0.000 0.251 46 V C 1.777 177.522 176.094 -0.581 0.000 1.065 46 V CA 2.002 64.026 62.300 -0.459 0.000 1.049 46 V CB -0.706 30.711 31.823 -0.677 0.000 0.651 46 V HN 0.603 nan 8.190 nan 0.000 0.450 47 Y N -0.418 119.768 120.300 -0.190 0.000 2.500 47 Y HA 0.329 4.839 4.550 -0.067 0.000 0.246 47 Y C 0.947 176.568 175.900 -0.464 0.000 1.146 47 Y CA 0.025 57.922 58.100 -0.339 0.000 1.230 47 Y CB 0.232 38.462 38.460 -0.384 0.000 1.214 47 Y HN 0.374 nan 8.280 nan 0.000 0.526 48 T N -2.555 111.871 114.554 -0.215 0.000 2.883 48 T HA 0.636 4.946 4.350 -0.067 0.000 0.296 48 T C -0.829 173.750 174.700 -0.201 0.000 1.117 48 T CA -1.068 60.881 62.100 -0.252 0.000 1.006 48 T CB 2.943 71.658 68.868 -0.255 0.000 1.191 48 T HN -0.099 nan 8.240 nan 0.000 0.508 49 K N 0.545 120.813 120.400 -0.221 0.000 2.221 49 K HA 0.668 4.948 4.320 -0.067 0.000 0.243 49 K C -0.362 176.084 176.600 -0.258 0.000 0.968 49 K CA -0.887 55.301 56.287 -0.164 0.000 0.846 49 K CB 2.078 34.527 32.500 -0.084 0.000 1.141 49 K HN 0.647 nan 8.250 nan 0.000 0.434 50 S N 0.642 116.233 115.700 -0.182 0.000 2.585 50 S HA 0.200 4.630 4.470 -0.067 0.000 0.277 50 S C 0.866 175.359 174.600 -0.179 0.000 1.241 50 S CA -0.525 57.551 58.200 -0.206 0.000 1.041 50 S CB 0.243 63.400 63.200 -0.071 0.000 0.987 50 S HN 0.476 nan 8.310 nan 0.000 0.512 51 F N 2.367 122.233 119.950 -0.141 0.000 2.161 51 F HA -0.068 4.418 4.527 -0.068 0.000 0.300 51 F C 1.823 177.642 175.800 0.032 0.000 1.089 51 F CA 1.446 59.340 58.000 -0.176 0.000 1.282 51 F CB -0.454 38.450 39.000 -0.161 0.000 1.010 51 F HN 0.573 nan 8.300 nan 0.000 0.485 52 D N -0.874 119.658 120.400 0.221 0.000 2.349 52 D HA -0.061 4.539 4.640 -0.067 0.000 0.224 52 D C 1.681 178.059 176.300 0.130 0.000 1.029 52 D CA 0.598 54.701 54.000 0.173 0.000 0.879 52 D CB -0.244 40.633 40.800 0.129 0.000 0.906 52 D HN 0.571 nan 8.370 nan 0.000 0.528 53 E N -0.178 120.089 120.200 0.111 0.000 2.489 53 E HA 0.053 4.363 4.350 -0.067 0.000 0.204 53 E C 0.361 177.032 176.600 0.119 0.000 1.006 53 E CA -0.115 56.338 56.400 0.088 0.000 0.936 53 E CB 0.494 30.221 29.700 0.046 0.000 1.002 53 E HN 0.138 nan 8.360 nan 0.000 0.488 54 V N -1.632 118.396 119.914 0.189 0.000 3.046 54 V HA 0.489 4.569 4.120 -0.067 0.000 0.316 54 V C -1.038 175.252 176.094 0.328 0.000 1.104 54 V CA -1.152 61.299 62.300 0.253 0.000 1.006 54 V CB 1.978 34.014 31.823 0.355 0.000 1.058 54 V HN 0.030 nan 8.190 nan 0.000 0.440 55 D N 1.453 122.010 120.400 0.262 0.000 2.349 55 D HA 0.277 4.877 4.640 -0.067 0.000 0.232 55 D C 0.714 177.170 176.300 0.261 0.000 1.071 55 D CA -0.122 54.005 54.000 0.211 0.000 0.832 55 D CB 2.033 42.891 40.800 0.096 0.000 1.086 55 D HN 0.516 nan 8.370 nan 0.000 0.504 56 V N 4.953 124.980 119.914 0.188 0.000 2.546 56 V HA -0.205 3.875 4.120 -0.067 0.000 0.254 56 V C 1.338 177.602 176.094 0.284 0.000 1.076 56 V CA 1.607 63.936 62.300 0.049 0.000 1.087 56 V CB -0.322 31.016 31.823 -0.809 0.000 0.674 56 V HN 0.530 nan 8.190 nan 0.000 0.470 57 N N 0.286 119.080 118.700 0.157 0.000 2.449 57 N HA -0.043 4.657 4.740 -0.067 0.000 0.191 57 N C 0.798 176.348 175.510 0.067 0.000 1.161 57 N CA 0.751 53.876 53.050 0.125 0.000 0.863 57 N CB -0.019 38.478 38.487 0.017 0.000 0.980 57 N HN 0.555 nan 8.380 nan 0.000 0.458 58 D N -0.465 119.929 120.400 -0.011 0.000 2.347 58 D HA -0.008 4.592 4.640 -0.067 0.000 0.213 58 D C -0.138 175.978 176.300 -0.307 0.000 0.985 58 D CA 0.520 54.398 54.000 -0.204 0.000 0.879 58 D CB 0.137 40.730 40.800 -0.345 0.000 0.919 58 D HN 0.227 nan 8.370 nan 0.000 0.526 59 Y N 0.548 120.943 120.300 0.158 0.000 2.387 59 Y HA 0.222 4.733 4.550 -0.066 0.000 0.330 59 Y C 1.395 177.427 175.900 0.220 0.000 1.133 59 Y CA -0.757 57.443 58.100 0.166 0.000 1.152 59 Y CB 1.219 39.769 38.460 0.149 0.000 1.215 59 Y HN -0.229 nan 8.280 nan 0.000 0.466 60 D N 1.011 121.599 120.400 0.312 0.000 2.327 60 D HA 0.051 4.652 4.640 -0.067 0.000 0.205 60 D C 0.210 176.690 176.300 0.300 0.000 0.989 60 D CA 0.828 54.972 54.000 0.241 0.000 0.873 60 D CB 0.590 41.468 40.800 0.130 0.000 0.955 60 D HN 0.340 nan 8.370 nan 0.000 0.515 61 R N 0.666 121.334 120.500 0.279 0.000 2.621 61 R HA 0.444 4.744 4.340 -0.067 0.000 0.284 61 R C -1.296 175.054 176.300 0.082 0.000 0.998 61 R CA -0.858 55.377 56.100 0.225 0.000 0.895 61 R CB 2.263 32.581 30.300 0.030 0.000 1.195 61 R HN -0.030 nan 8.270 nan 0.000 0.450 62 L N 4.039 125.269 121.223 0.013 0.000 2.342 62 L HA 0.562 4.862 4.340 -0.067 0.000 0.276 62 L C -0.988 175.913 176.870 0.052 0.000 0.997 62 L CA -0.271 54.440 54.840 -0.214 0.000 0.838 62 L CB 1.039 42.609 42.059 -0.815 0.000 1.224 62 L HN 0.564 nan 8.230 nan 0.000 0.416 63 I N 5.519 126.120 120.570 0.053 0.000 2.377 63 I HA 0.497 4.627 4.170 -0.067 0.000 0.293 63 I C -0.723 175.457 176.117 0.105 0.000 0.987 63 I CA -0.909 60.464 61.300 0.122 0.000 1.185 63 I CB 1.875 39.938 38.000 0.105 0.000 1.341 63 I HN 0.239 nan 8.210 nan 0.000 0.455 64 V N 6.899 126.895 119.914 0.136 0.000 2.444 64 V HA 0.288 4.368 4.120 -0.067 0.000 0.294 64 V C 0.025 176.128 176.094 0.015 0.000 1.022 64 V CA -0.773 61.609 62.300 0.137 0.000 0.850 64 V CB 1.958 33.946 31.823 0.275 0.000 0.992 64 V HN 0.383 nan 8.190 nan 0.000 0.426 65 V N 5.931 125.856 119.914 0.019 0.000 2.488 65 V HA 0.159 4.239 4.120 -0.067 0.000 0.277 65 V C 0.829 176.869 176.094 -0.089 0.000 1.046 65 V CA -0.492 61.788 62.300 -0.033 0.000 0.986 65 V CB 0.826 32.668 31.823 0.032 0.000 0.989 65 V HN 1.088 nan 8.190 nan 0.000 0.475 66 N N 3.542 122.093 118.700 -0.249 0.000 2.374 66 N HA 0.224 4.924 4.740 -0.067 0.000 0.241 66 N C -0.251 175.341 175.510 0.137 0.000 1.262 66 N CA -0.209 52.771 53.050 -0.117 0.000 0.880 66 N CB 0.750 39.254 38.487 0.027 0.000 1.105 66 N HN 0.610 nan 8.380 nan 0.000 0.438 67 S N 0.138 115.990 115.700 0.253 0.000 2.587 67 S HA 0.237 4.667 4.470 -0.067 0.000 0.269 67 S C -1.141 173.561 174.600 0.171 0.000 1.154 67 S CA -0.870 57.440 58.200 0.184 0.000 0.824 67 S CB 1.341 64.627 63.200 0.143 0.000 1.118 67 S HN 0.752 nan 8.310 nan 0.000 0.462 68 S N 0.927 116.690 115.700 0.104 0.000 2.592 68 S HA 0.511 4.942 4.470 -0.067 0.000 0.271 68 S C 0.722 175.274 174.600 -0.080 0.000 1.326 68 S CA -0.353 57.867 58.200 0.032 0.000 1.024 68 S CB 0.006 63.233 63.200 0.047 0.000 0.921 68 S HN 0.808 nan 8.310 nan 0.000 0.527 69 I N 0.601 121.056 120.570 -0.191 0.000 3.707 69 I HA 0.431 4.561 4.170 -0.067 0.000 0.330 69 I C -0.300 175.417 176.117 -0.668 0.000 1.572 69 I CA -0.739 60.334 61.300 -0.377 0.000 1.104 69 I CB -0.373 37.468 38.000 -0.265 0.000 1.240 69 I HN 0.382 nan 8.210 nan 0.000 0.475 70 N N 1.745 120.079 118.700 -0.610 0.000 2.497 70 N HA 0.310 5.010 4.740 -0.067 0.000 0.271 70 N C -1.260 173.642 175.510 -1.013 0.000 1.142 70 N CA -0.438 52.164 53.050 -0.747 0.000 0.965 70 N CB 0.756 38.797 38.487 -0.743 0.000 1.077 70 N HN 0.127 nan 8.380 nan 0.000 0.462 71 F N 3.372 123.088 119.950 -0.390 0.000 2.334 71 F HA 0.311 4.798 4.527 -0.068 0.000 0.365 71 F C -0.122 175.568 175.800 -0.183 0.000 1.124 71 F CA -0.584 57.295 58.000 -0.203 0.000 1.166 71 F CB -0.185 38.869 39.000 0.089 0.000 1.355 71 F HN 0.309 nan 8.300 nan 0.000 0.532 72 F N 1.474 121.543 119.950 0.197 0.000 2.410 72 F HA 0.562 5.058 4.527 -0.051 0.000 0.334 72 F C 1.168 177.061 175.800 0.155 0.000 1.134 72 F CA -0.371 57.713 58.000 0.139 0.000 1.227 72 F CB 0.093 39.144 39.000 0.085 0.000 1.194 72 F HN 0.698 nan 8.300 nan 0.000 0.571 73 G N 1.277 110.272 108.800 0.325 0.000 2.692 73 G HA2 0.032 3.952 3.960 -0.067 0.000 0.248 73 G HA3 0.032 3.952 3.960 -0.067 0.000 0.248 73 G C 0.342 175.375 174.900 0.221 0.000 1.340 73 G CA -0.435 44.796 45.100 0.219 0.000 0.896 73 G HN 1.407 nan 8.290 nan 0.000 0.570 74 G N -0.134 108.778 108.800 0.187 0.000 4.873 74 G HA2 0.600 4.520 3.960 -0.067 0.000 0.314 74 G HA3 0.600 4.520 3.960 -0.067 0.000 0.314 74 G C -0.016 175.005 174.900 0.202 0.000 1.426 74 G CA 0.256 45.494 45.100 0.231 0.000 1.136 74 G HN 0.624 nan 8.290 nan 0.000 0.589 75 K N 0.462 120.937 120.400 0.126 0.000 2.508 75 K HA 0.396 4.676 4.320 -0.067 0.000 0.260 75 K C -3.075 173.225 176.600 -0.500 0.000 0.949 75 K CA -1.882 54.300 56.287 -0.174 0.000 0.834 75 K CB 3.127 35.579 32.500 -0.080 0.000 1.365 75 K HN -0.104 nan 8.250 nan 0.000 0.437 76 P HA 0.054 nan 4.420 nan 0.000 0.275 76 P C -1.042 176.005 177.300 -0.422 0.000 1.276 76 P CA -0.316 62.002 63.100 -1.304 0.000 0.782 76 P CB 0.280 31.221 31.700 -1.266 0.000 0.851 77 N N 4.100 122.761 118.700 -0.066 0.000 2.415 77 N HA 0.059 4.759 4.740 -0.067 0.000 0.250 77 N C 0.989 176.546 175.510 0.079 0.000 1.127 77 N CA 0.092 53.206 53.050 0.106 0.000 0.945 77 N CB 0.283 38.907 38.487 0.230 0.000 1.196 77 N HN 0.324 nan 8.380 nan 0.000 0.499 78 L N 2.702 123.940 121.223 0.026 0.000 2.191 78 L HA -0.153 4.147 4.340 -0.067 0.000 0.212 78 L C 2.242 179.156 176.870 0.075 0.000 1.103 78 L CA 1.067 55.936 54.840 0.048 0.000 0.769 78 L CB -0.355 41.734 42.059 0.050 0.000 0.908 78 L HN 0.548 nan 8.230 nan 0.000 0.438 79 A N 0.414 123.287 122.820 0.089 0.000 1.933 79 A HA -0.164 4.116 4.320 -0.067 0.000 0.218 79 A C 2.196 179.832 177.584 0.086 0.000 1.175 79 A CA 1.468 53.574 52.037 0.113 0.000 0.628 79 A CB -0.455 18.605 19.000 0.099 0.000 0.814 79 A HN 0.353 nan 8.150 nan 0.000 0.444 80 I N -0.714 119.896 120.570 0.066 0.000 2.235 80 I HA -0.178 3.952 4.170 -0.067 0.000 0.241 80 I C 2.355 178.508 176.117 0.059 0.000 1.085 80 I CA 0.873 62.198 61.300 0.043 0.000 1.378 80 I CB -0.331 37.637 38.000 -0.053 0.000 1.076 80 I HN 0.256 nan 8.210 nan 0.000 0.415 81 L N -0.017 121.252 121.223 0.076 0.000 2.017 81 L HA -0.198 4.102 4.340 -0.067 0.000 0.208 81 L C 2.664 179.512 176.870 -0.036 0.000 1.073 81 L CA 1.313 56.143 54.840 -0.017 0.000 0.745 81 L CB -0.591 41.373 42.059 -0.159 0.000 0.894 81 L HN 0.164 nan 8.230 nan 0.000 0.432 82 S N -0.225 115.417 115.700 -0.096 0.000 2.383 82 S HA -0.120 4.310 4.470 -0.067 0.000 0.227 82 S C 2.178 176.371 174.600 -0.679 0.000 1.026 82 S CA 1.085 59.077 58.200 -0.348 0.000 0.981 82 S CB -0.257 62.711 63.200 -0.387 0.000 0.818 82 S HN 0.488 nan 8.310 nan 0.000 0.472 83 A N 1.491 124.042 122.820 -0.448 0.000 1.898 83 A HA -0.108 4.172 4.320 -0.067 0.000 0.216 83 A C 2.119 179.710 177.584 0.011 0.000 1.181 83 A CA 1.042 52.941 52.037 -0.229 0.000 0.620 83 A CB -0.478 18.566 19.000 0.074 0.000 0.819 83 A HN 0.468 nan 8.150 nan 0.000 0.442 84 Q N -0.423 119.402 119.800 0.042 0.000 2.230 84 Q HA -0.106 4.194 4.340 -0.067 0.000 0.202 84 Q C 1.907 177.970 176.000 0.105 0.000 0.963 84 Q CA 1.205 57.078 55.803 0.116 0.000 0.866 84 Q CB -0.143 28.666 28.738 0.118 0.000 0.931 84 Q HN 0.647 nan 8.270 nan 0.000 0.452 85 K N 0.002 120.441 120.400 0.064 0.000 2.097 85 K HA -0.117 4.163 4.320 -0.067 0.000 0.205 85 K C 1.846 178.518 176.600 0.120 0.000 1.050 85 K CA 0.885 57.227 56.287 0.091 0.000 0.938 85 K CB -0.128 32.430 32.500 0.096 0.000 0.718 85 K HN 0.052 nan 8.250 nan 0.000 0.442 86 F N 1.665 121.563 119.950 -0.087 0.000 2.102 86 F HA -0.153 4.334 4.527 -0.067 0.000 0.298 86 F C 2.084 177.933 175.800 0.081 0.000 1.105 86 F CA 1.499 59.495 58.000 -0.006 0.000 1.239 86 F CB -0.103 38.864 39.000 -0.055 0.000 0.991 86 F HN -0.071 nan 8.300 nan 0.000 0.474 87 M N -0.415 119.298 119.600 0.188 0.000 2.159 87 M HA -0.167 4.273 4.480 -0.067 0.000 0.263 87 M C 2.388 178.750 176.300 0.103 0.000 1.063 87 M CA 1.658 57.037 55.300 0.131 0.000 1.110 87 M CB -0.734 31.977 32.600 0.184 0.000 1.374 87 M HN 0.226 nan 8.290 nan 0.000 0.411 88 A N 0.517 123.393 122.820 0.092 0.000 2.019 88 A HA -0.150 4.130 4.320 -0.067 0.000 0.219 88 A C 2.052 179.654 177.584 0.030 0.000 1.164 88 A CA 1.530 53.605 52.037 0.062 0.000 0.644 88 A CB -0.457 18.576 19.000 0.054 0.000 0.805 88 A HN 0.462 nan 8.150 nan 0.000 0.449 89 K N -2.026 118.383 120.400 0.015 0.000 2.365 89 K HA 0.029 4.309 4.320 -0.067 0.000 0.197 89 K C 0.025 176.619 176.600 -0.010 0.000 1.042 89 K CA -0.063 56.216 56.287 -0.013 0.000 0.987 89 K CB -0.034 32.448 32.500 -0.030 0.000 0.779 89 K HN 0.494 nan 8.250 nan 0.000 0.484 90 Y N 2.553 122.765 120.300 -0.147 0.000 2.511 90 Y HA -0.086 4.424 4.550 -0.066 0.000 0.332 90 Y C 0.935 176.787 175.900 -0.080 0.000 1.177 90 Y CA 0.154 58.176 58.100 -0.130 0.000 1.422 90 Y CB 0.691 39.074 38.460 -0.129 0.000 1.271 90 Y HN -0.129 nan 8.280 nan 0.000 0.550 91 K N 1.862 121.905 120.400 -0.594 0.000 2.166 91 K HA 0.086 4.367 4.320 -0.067 0.000 0.201 91 K C 0.709 177.026 176.600 -0.472 0.000 1.052 91 K CA 0.624 56.655 56.287 -0.427 0.000 0.969 91 K CB 0.059 32.361 32.500 -0.331 0.000 0.761 91 K HN 0.445 nan 8.250 nan 0.000 0.459 92 S N 1.168 116.357 115.700 -0.851 0.000 2.652 92 S HA 0.114 4.544 4.470 -0.067 0.000 0.267 92 S C 0.073 174.610 174.600 -0.104 0.000 1.201 92 S CA -0.717 57.232 58.200 -0.418 0.000 0.996 92 S CB 0.784 63.804 63.200 -0.300 0.000 1.054 92 S HN 0.087 nan 8.310 nan 0.000 0.561 93 K N 0.706 121.082 120.400 -0.041 0.000 2.382 93 K HA 0.225 4.505 4.320 -0.067 0.000 0.275 93 K C -0.995 175.511 176.600 -0.157 0.000 1.009 93 K CA 0.151 56.344 56.287 -0.157 0.000 0.970 93 K CB 0.069 32.387 32.500 -0.304 0.000 0.934 93 K HN 0.392 nan 8.250 nan 0.000 0.479 94 I N 4.700 125.105 120.570 -0.275 0.000 2.377 94 I HA 0.160 4.290 4.170 -0.067 0.000 0.293 94 I C -0.893 174.971 176.117 -0.422 0.000 0.987 94 I CA -0.942 60.220 61.300 -0.231 0.000 1.185 94 I CB 1.005 38.921 38.000 -0.141 0.000 1.341 94 I HN 0.537 nan 8.210 nan 0.000 0.455 95 Y N 5.721 126.006 120.300 -0.024 0.000 2.404 95 Y HA 0.258 4.767 4.550 -0.067 0.000 0.344 95 Y C -0.406 175.541 175.900 0.079 0.000 0.970 95 Y CA -0.466 57.625 58.100 -0.014 0.000 1.180 95 Y CB 0.502 38.927 38.460 -0.060 0.000 1.138 95 Y HN 0.388 nan 8.280 nan 0.000 0.510 96 Y N 4.615 124.936 120.300 0.035 0.000 2.367 96 Y HA 0.431 4.941 4.550 -0.068 0.000 0.342 96 Y C -0.630 175.396 175.900 0.211 0.000 0.979 96 Y CA -1.149 57.013 58.100 0.103 0.000 1.161 96 Y CB 0.522 39.002 38.460 0.034 0.000 1.155 96 Y HN 0.505 nan 8.280 nan 0.000 0.503 97 L N 7.587 128.787 121.223 -0.038 0.000 2.325 97 L HA 0.140 4.440 4.340 -0.067 0.000 0.284 97 L C -0.683 176.234 176.870 0.080 0.000 1.089 97 L CA -0.182 54.712 54.840 0.089 0.000 0.836 97 L CB -0.020 42.105 42.059 0.109 0.000 1.184 97 L HN 0.581 nan 8.230 nan 0.000 0.444 98 F N 3.554 123.585 119.950 0.134 0.000 2.303 98 F HA 0.223 4.710 4.527 -0.067 0.000 0.368 98 F C 1.201 177.194 175.800 0.322 0.000 1.105 98 F CA -0.733 57.438 58.000 0.284 0.000 1.153 98 F CB 0.796 40.076 39.000 0.467 0.000 1.362 98 F HN 0.502 nan 8.300 nan 0.000 0.511 99 T N -0.455 114.157 114.554 0.097 0.000 3.001 99 T HA 0.165 4.476 4.350 -0.067 0.000 0.251 99 T C -0.026 174.769 174.700 0.158 0.000 1.040 99 T CA -0.051 62.131 62.100 0.137 0.000 0.985 99 T CB 0.008 68.966 68.868 0.150 0.000 1.011 99 T HN 0.376 nan 8.240 nan 0.000 0.509 100 D N 1.230 121.605 120.400 -0.043 0.000 2.620 100 D HA 0.271 4.871 4.640 -0.067 0.000 0.252 100 D C 1.342 177.502 176.300 -0.233 0.000 1.207 100 D CA -0.881 53.132 54.000 0.022 0.000 0.884 100 D CB 1.605 42.465 40.800 0.100 0.000 1.262 100 D HN 0.324 nan 8.370 nan 0.000 0.552 101 I N 1.187 121.650 120.570 -0.178 0.000 2.530 101 I HA -0.162 3.968 4.170 -0.067 0.000 0.257 101 I C 1.413 177.614 176.117 0.139 0.000 1.179 101 I CA 0.763 62.016 61.300 -0.078 0.000 1.440 101 I CB -0.044 37.873 38.000 -0.139 0.000 1.087 101 I HN 0.092 nan 8.210 nan 0.000 0.440 102 R N 1.175 121.712 120.500 0.062 0.000 2.297 102 R HA 0.300 4.600 4.340 -0.067 0.000 0.197 102 R C 0.504 176.913 176.300 0.181 0.000 0.943 102 R CA 0.336 56.494 56.100 0.097 0.000 1.038 102 R CB 0.055 30.376 30.300 0.036 0.000 0.957 102 R HN 0.415 nan 8.270 nan 0.000 0.484 103 L N 2.417 123.814 121.223 0.290 0.000 2.935 103 L HA 0.346 4.646 4.340 -0.067 0.000 0.243 103 L C -2.239 175.019 176.870 0.647 0.000 1.313 103 L CA -1.811 53.251 54.840 0.370 0.000 0.969 103 L CB 0.435 42.679 42.059 0.308 0.000 1.320 103 L HN -0.169 nan 8.230 nan 0.000 0.511 104 P HA -0.015 nan 4.420 nan 0.000 0.274 104 P C -0.307 177.059 177.300 0.110 0.000 1.237 104 P CA -0.350 62.886 63.100 0.226 0.000 0.793 104 P CB 0.935 32.365 31.700 -0.450 0.000 0.977 105 F N 1.991 121.813 119.950 -0.214 0.000 2.563 105 F HA 0.298 4.786 4.527 -0.066 0.000 0.363 105 F C 0.087 175.765 175.800 -0.203 0.000 1.123 105 F CA 1.021 58.734 58.000 -0.478 0.000 1.307 105 F CB 0.297 38.784 39.000 -0.854 0.000 1.115 105 F HN 0.489 nan 8.300 nan 0.000 0.592 106 S N 4.585 119.522 115.700 -1.272 0.000 2.567 106 S HA 0.376 4.806 4.470 -0.067 0.000 0.270 106 S C -1.648 172.409 174.600 -0.904 0.000 1.152 106 S CA -1.317 56.340 58.200 -0.905 0.000 0.835 106 S CB 1.570 64.536 63.200 -0.391 0.000 1.115 106 S HN 0.662 nan 8.310 nan 0.000 0.459 107 Q N 1.491 120.994 119.800 -0.495 0.000 2.293 107 Q HA 0.355 4.655 4.340 -0.067 0.000 0.251 107 Q C 1.104 177.056 176.000 -0.079 0.000 0.930 107 Q CA 0.161 55.838 55.803 -0.210 0.000 0.893 107 Q CB 1.570 30.293 28.738 -0.025 0.000 1.215 107 Q HN 0.969 nan 8.270 nan 0.000 0.425 108 S N 1.405 117.122 115.700 0.028 0.000 2.478 108 S HA -0.067 4.363 4.470 -0.067 0.000 0.222 108 S C 1.335 176.040 174.600 0.174 0.000 1.008 108 S CA -0.341 57.926 58.200 0.112 0.000 0.928 108 S CB -0.227 63.089 63.200 0.193 0.000 0.781 108 S HN 0.788 nan 8.310 nan 0.000 0.518 109 W N 3.242 124.542 121.300 -0.001 0.000 2.304 109 W HA -0.113 4.508 4.660 -0.065 0.000 0.315 109 W C -1.668 174.831 176.519 -0.033 0.000 1.233 109 W CA 1.780 59.116 57.345 -0.014 0.000 1.261 109 W CB -1.427 28.030 29.460 -0.005 0.000 1.150 109 W HN 0.306 nan 8.180 nan 0.000 0.494 110 P HA -0.209 nan 4.420 nan 0.000 0.217 110 P C 1.179 178.302 177.300 -0.295 0.000 1.151 110 P CA 2.255 65.214 63.100 -0.235 0.000 0.849 110 P CB -0.249 31.404 31.700 -0.079 0.000 0.787 111 N N -1.157 117.425 118.700 -0.198 0.000 2.197 111 N HA -0.049 4.651 4.740 -0.067 0.000 0.184 111 N C 1.814 177.116 175.510 -0.346 0.000 1.030 111 N CA 0.922 53.874 53.050 -0.163 0.000 0.851 111 N CB -1.052 37.466 38.487 0.051 0.000 1.003 111 N HN -0.024 nan 8.380 nan 0.000 0.430 112 V N 3.660 123.346 119.914 -0.381 0.000 2.278 112 V HA -0.304 3.776 4.120 -0.067 0.000 0.251 112 V C 2.524 178.122 176.094 -0.827 0.000 1.062 112 V CA 2.080 63.975 62.300 -0.675 0.000 1.038 112 V CB -0.820 30.782 31.823 -0.367 0.000 0.646 112 V HN 0.509 nan 8.190 nan 0.000 0.447 113 K N 0.713 120.483 120.400 -1.050 0.000 2.228 113 K HA -0.228 4.052 4.320 -0.067 0.000 0.205 113 K C 1.155 177.413 176.600 -0.570 0.000 1.045 113 K CA 2.124 57.805 56.287 -1.011 0.000 0.931 113 K CB -0.460 31.299 32.500 -1.236 0.000 0.727 113 K HN 0.483 nan 8.250 nan 0.000 0.458 114 N N 0.402 118.796 118.700 -0.509 0.000 2.235 114 N HA 0.070 4.770 4.740 -0.067 0.000 0.209 114 N C -0.297 174.978 175.510 -0.393 0.000 1.122 114 N CA 0.016 52.850 53.050 -0.360 0.000 0.845 114 N CB 0.341 38.667 38.487 -0.268 0.000 1.004 114 N HN 0.094 nan 8.380 nan 0.000 0.499 115 R N 1.104 121.235 120.500 -0.616 0.000 2.528 115 R HA 0.262 4.562 4.340 -0.067 0.000 0.271 115 R C -1.206 174.733 176.300 -0.601 0.000 1.056 115 R CA -1.664 53.962 56.100 -0.789 0.000 1.117 115 R CB 0.179 29.452 30.300 -1.711 0.000 1.085 115 R HN -0.023 nan 8.270 nan 0.000 0.530 116 P HA -0.103 nan 4.420 nan 0.000 0.220 116 P C 0.614 177.943 177.300 0.047 0.000 1.148 116 P CA 1.301 64.348 63.100 -0.089 0.000 0.803 116 P CB 0.038 31.769 31.700 0.052 0.000 0.782 117 W N -1.263 120.011 121.300 -0.045 0.000 3.400 117 W HA 0.627 5.245 4.660 -0.070 0.000 0.347 117 W C 1.021 177.339 176.519 -0.334 0.000 1.218 117 W CA -0.062 57.132 57.345 -0.253 0.000 1.837 117 W CB -1.374 27.950 29.460 -0.228 0.000 1.067 117 W HN -0.114 nan 8.180 nan 0.000 0.701 118 A N 1.869 124.520 122.820 -0.281 0.000 2.024 118 A HA -0.279 4.001 4.320 -0.067 0.000 0.220 118 A C 1.753 179.367 177.584 0.050 0.000 1.164 118 A CA 1.800 53.729 52.037 -0.179 0.000 0.643 118 A CB -1.382 17.474 19.000 -0.240 0.000 0.806 118 A HN 0.535 nan 8.150 nan 0.000 0.451 119 Y N -1.137 119.227 120.300 0.106 0.000 2.569 119 Y HA 0.065 4.575 4.550 -0.067 0.000 0.293 119 Y C 1.425 177.390 175.900 0.109 0.000 1.144 119 Y CA 0.786 58.949 58.100 0.105 0.000 1.321 119 Y CB -0.791 37.710 38.460 0.067 0.000 0.982 119 Y HN 0.172 nan 8.280 nan 0.000 0.558 120 L N -1.075 119.970 121.223 -0.297 0.000 2.418 120 L HA 0.055 4.355 4.340 -0.067 0.000 0.218 120 L C -0.438 176.191 176.870 -0.400 0.000 1.125 120 L CA 0.320 54.973 54.840 -0.312 0.000 0.835 120 L CB -0.177 41.657 42.059 -0.376 0.000 0.953 120 L HN 0.178 nan 8.230 nan 0.000 0.454 121 Y N -1.018 119.350 120.300 0.114 0.000 2.512 121 Y HA 0.366 4.876 4.550 -0.066 0.000 0.348 121 Y C 0.526 176.557 175.900 0.219 0.000 0.990 121 Y CA -1.365 56.840 58.100 0.174 0.000 1.033 121 Y CB 1.704 40.317 38.460 0.256 0.000 1.259 121 Y HN -0.196 nan 8.280 nan 0.000 0.461 122 T N -2.663 112.017 114.554 0.211 0.000 2.944 122 T HA 0.268 4.578 4.350 -0.067 0.000 0.284 122 T C 0.846 175.290 174.700 -0.427 0.000 1.010 122 T CA -0.724 61.372 62.100 -0.006 0.000 1.025 122 T CB 1.837 70.681 68.868 -0.039 0.000 1.079 122 T HN 0.846 nan 8.240 nan 0.000 0.516 123 E N 0.282 119.907 120.200 -0.958 0.000 2.077 123 E HA -0.230 4.080 4.350 -0.067 0.000 0.193 123 E C 1.828 178.008 176.600 -0.699 0.000 0.989 123 E CA 1.407 56.861 56.400 -1.577 0.000 0.800 123 E CB -0.030 28.912 29.700 -1.263 0.000 0.746 123 E HN 0.881 nan 8.360 nan 0.000 0.452 124 E N 0.281 120.251 120.200 -0.383 0.000 2.110 124 E HA -0.225 4.085 4.350 -0.067 0.000 0.193 124 E C 1.803 178.326 176.600 -0.128 0.000 0.988 124 E CA 1.290 57.567 56.400 -0.205 0.000 0.804 124 E CB 0.078 29.701 29.700 -0.127 0.000 0.745 124 E HN 0.348 nan 8.360 nan 0.000 0.458 125 E N -0.146 119.999 120.200 -0.091 0.000 2.150 125 E HA -0.140 4.170 4.350 -0.067 0.000 0.193 125 E C 1.986 178.612 176.600 0.044 0.000 0.985 125 E CA 0.848 57.257 56.400 0.015 0.000 0.814 125 E CB 0.143 29.904 29.700 0.101 0.000 0.752 125 E HN 0.354 nan 8.360 nan 0.000 0.466 126 L N 0.115 121.337 121.223 -0.001 0.000 2.575 126 L HA 0.137 4.437 4.340 -0.067 0.000 0.228 126 L C 0.506 177.400 176.870 0.040 0.000 1.075 126 L CA -0.434 54.443 54.840 0.062 0.000 0.867 126 L CB 0.390 42.551 42.059 0.171 0.000 1.097 126 L HN 0.097 nan 8.230 nan 0.000 0.485 127 L N 1.842 123.022 121.223 -0.072 0.000 2.433 127 L HA 0.174 4.474 4.340 -0.067 0.000 0.275 127 L C -0.083 176.803 176.870 0.028 0.000 1.128 127 L CA 0.409 55.230 54.840 -0.032 0.000 0.875 127 L CB 0.166 42.140 42.059 -0.142 0.000 1.171 127 L HN -0.044 nan 8.230 nan 0.000 0.463 128 I N 6.450 127.084 120.570 0.106 0.000 2.312 128 I HA 0.150 4.280 4.170 -0.067 0.000 0.291 128 I C 0.919 177.091 176.117 0.092 0.000 1.031 128 I CA -0.019 61.358 61.300 0.129 0.000 1.293 128 I CB 0.457 38.614 38.000 0.261 0.000 1.403 128 I HN 0.669 nan 8.210 nan 0.000 0.484 129 K N 2.815 123.235 120.400 0.034 0.000 2.360 129 K HA 0.185 4.465 4.320 -0.067 0.000 0.196 129 K C 0.648 177.233 176.600 -0.025 0.000 1.049 129 K CA -0.046 56.244 56.287 0.006 0.000 1.049 129 K CB 0.502 32.994 32.500 -0.013 0.000 0.881 129 K HN 0.481 nan 8.250 nan 0.000 0.542 130 S N 3.184 118.864 115.700 -0.033 0.000 2.573 130 S HA 0.069 4.499 4.470 -0.067 0.000 0.277 130 S C -2.246 172.287 174.600 -0.112 0.000 1.346 130 S CA -0.854 57.306 58.200 -0.067 0.000 1.034 130 S CB 0.377 63.557 63.200 -0.033 0.000 0.879 130 S HN 0.108 nan 8.310 nan 0.000 0.528 131 P HA 0.235 nan 4.420 nan 0.000 0.271 131 P C -0.982 176.163 177.300 -0.258 0.000 1.218 131 P CA -0.184 62.812 63.100 -0.173 0.000 0.780 131 P CB 0.362 31.968 31.700 -0.156 0.000 0.901 132 I N 2.093 122.474 120.570 -0.315 0.000 2.474 132 I HA 0.381 4.511 4.170 -0.067 0.000 0.294 132 I C 0.520 176.384 176.117 -0.421 0.000 1.005 132 I CA -0.887 60.163 61.300 -0.417 0.000 1.113 132 I CB 1.679 39.340 38.000 -0.564 0.000 1.289 132 I HN 0.383 nan 8.210 nan 0.000 0.436 133 K N 5.616 125.766 120.400 -0.416 0.000 2.425 133 K HA 0.541 4.821 4.320 -0.067 0.000 0.259 133 K C -1.424 175.033 176.600 -0.237 0.000 0.978 133 K CA -0.437 55.638 56.287 -0.354 0.000 0.883 133 K CB 1.508 33.827 32.500 -0.302 0.000 1.110 133 K HN 0.395 nan 8.250 nan 0.000 0.436 134 V N 6.669 126.378 119.914 -0.342 0.000 2.408 134 V HA 0.229 4.309 4.120 -0.067 0.000 0.267 134 V C 0.252 176.389 176.094 0.071 0.000 1.047 134 V CA -0.393 61.825 62.300 -0.138 0.000 0.937 134 V CB 0.771 32.354 31.823 -0.400 0.000 0.999 134 V HN 0.706 nan 8.190 nan 0.000 0.472 135 I N 4.684 125.373 120.570 0.198 0.000 2.306 135 I HA 0.252 4.382 4.170 -0.067 0.000 0.288 135 I C 0.518 176.835 176.117 0.334 0.000 1.036 135 I CA 0.339 61.777 61.300 0.231 0.000 1.221 135 I CB 1.272 39.394 38.000 0.203 0.000 1.385 135 I HN 0.605 nan 8.210 nan 0.000 0.472 136 S N 4.325 120.238 115.700 0.355 0.000 2.541 136 S HA 0.155 4.585 4.470 -0.067 0.000 0.283 136 S C 0.716 175.431 174.600 0.192 0.000 1.196 136 S CA -0.447 58.000 58.200 0.412 0.000 1.062 136 S CB 1.610 65.107 63.200 0.496 0.000 1.009 136 S HN 0.712 nan 8.310 nan 0.000 0.502 137 Q N 3.405 123.157 119.800 -0.081 0.000 2.378 137 Q HA 0.173 4.473 4.340 -0.067 0.000 0.205 137 Q C 0.823 176.492 176.000 -0.551 0.000 0.954 137 Q CA 0.614 56.218 55.803 -0.332 0.000 0.901 137 Q CB -0.334 28.118 28.738 -0.477 0.000 0.981 137 Q HN 0.798 nan 8.270 nan 0.000 0.483 138 G N 0.728 109.058 108.800 -0.783 0.000 2.364 138 G HA2 0.167 4.087 3.960 -0.067 0.000 0.267 138 G HA3 0.167 4.087 3.960 -0.067 0.000 0.267 138 G C 0.203 175.080 174.900 -0.038 0.000 1.233 138 G CA -0.536 44.316 45.100 -0.414 0.000 0.885 138 G HN 0.456 nan 8.290 nan 0.000 0.490 139 I N 1.993 122.398 120.570 -0.274 0.000 2.676 139 I HA -0.090 4.040 4.170 -0.067 0.000 0.259 139 I C 1.465 177.408 176.117 -0.291 0.000 1.194 139 I CA 0.465 61.334 61.300 -0.717 0.000 1.473 139 I CB 0.228 37.702 38.000 -0.877 0.000 1.096 139 I HN 0.413 nan 8.210 nan 0.000 0.443 140 N N 0.821 119.462 118.700 -0.098 0.000 2.424 140 N HA 0.053 4.753 4.740 -0.067 0.000 0.178 140 N C 1.359 176.883 175.510 0.023 0.000 1.060 140 N CA 0.495 53.528 53.050 -0.029 0.000 0.901 140 N CB 0.445 38.934 38.487 0.004 0.000 0.979 140 N HN 0.318 nan 8.380 nan 0.000 0.451 141 L N 0.099 121.370 121.223 0.080 0.000 5.144 141 L HA -0.353 3.947 4.340 -0.067 0.000 0.440 141 L C 1.086 177.966 176.870 0.017 0.000 1.049 141 L CA 1.442 56.336 54.840 0.090 0.000 1.070 141 L CB -1.576 40.520 42.059 0.061 0.000 1.866 141 L HN 0.238 nan 8.230 nan 0.000 0.743 142 D N 0.466 120.890 120.400 0.040 0.000 2.117 142 D HA -0.168 4.432 4.640 -0.067 0.000 0.197 142 D C 1.857 178.190 176.300 0.055 0.000 0.987 142 D CA 1.569 55.578 54.000 0.014 0.000 0.829 142 D CB -0.093 40.726 40.800 0.031 0.000 0.961 142 D HN 0.403 nan 8.370 nan 0.000 0.460 143 I N 1.130 121.801 120.570 0.169 0.000 2.286 143 I HA -0.068 4.062 4.170 -0.067 0.000 0.245 143 I C 2.564 178.864 176.117 0.305 0.000 1.104 143 I CA 0.939 62.387 61.300 0.246 0.000 1.397 143 I CB -1.475 36.737 38.000 0.352 0.000 1.072 143 I HN 0.127 nan 8.210 nan 0.000 0.417 144 A N 1.231 124.260 122.820 0.349 0.000 1.902 144 A HA -0.218 4.062 4.320 -0.067 0.000 0.217 144 A C 2.377 179.981 177.584 0.032 0.000 1.181 144 A CA 1.624 53.816 52.037 0.260 0.000 0.623 144 A CB -0.494 18.680 19.000 0.290 0.000 0.818 144 A HN 0.358 nan 8.150 nan 0.000 0.443 145 K N -0.318 119.865 120.400 -0.362 0.000 2.026 145 K HA -0.045 4.235 4.320 -0.067 0.000 0.208 145 K C 2.312 178.843 176.600 -0.115 0.000 1.048 145 K CA 1.186 57.102 56.287 -0.618 0.000 0.929 145 K CB -0.339 31.782 32.500 -0.632 0.000 0.713 145 K HN 0.428 nan 8.250 nan 0.000 0.439 146 A N 1.456 124.259 122.820 -0.028 0.000 1.930 146 A HA -0.074 4.206 4.320 -0.067 0.000 0.217 146 A C 2.336 179.960 177.584 0.067 0.000 1.175 146 A CA 1.718 53.772 52.037 0.029 0.000 0.627 146 A CB -0.621 18.401 19.000 0.037 0.000 0.815 146 A HN 0.332 nan 8.150 nan 0.000 0.443 147 A N -1.183 121.702 122.820 0.109 0.000 2.067 147 A HA -0.057 4.223 4.320 -0.067 0.000 0.219 147 A C 1.293 178.811 177.584 -0.109 0.000 1.158 147 A CA 1.408 53.471 52.037 0.044 0.000 0.661 147 A CB -0.574 18.500 19.000 0.124 0.000 0.801 147 A HN 0.633 nan 8.150 nan 0.000 0.452 148 H N -1.130 117.981 119.070 0.068 0.000 2.490 148 H HA 0.264 4.781 4.556 -0.066 0.000 0.285 148 H C 1.273 176.678 175.328 0.128 0.000 1.127 148 H CA -0.285 55.834 56.048 0.118 0.000 0.993 148 H CB 0.570 30.471 29.762 0.231 0.000 1.653 148 H HN 0.133 nan 8.280 nan 0.000 0.557 149 K N 0.662 121.145 120.400 0.139 0.000 2.116 149 K HA 0.027 4.307 4.320 -0.067 0.000 0.203 149 K C 0.991 177.641 176.600 0.083 0.000 1.052 149 K CA 0.715 57.066 56.287 0.106 0.000 0.952 149 K CB 0.215 32.752 32.500 0.061 0.000 0.729 149 K HN 0.326 nan 8.250 nan 0.000 0.446 150 K N 1.538 121.971 120.400 0.055 0.000 2.546 150 K HA 0.026 4.306 4.320 -0.067 0.000 0.198 150 K C 0.213 176.843 176.600 0.050 0.000 1.028 150 K CA -0.036 56.273 56.287 0.036 0.000 1.150 150 K CB 0.053 32.555 32.500 0.004 0.000 0.876 150 K HN -0.040 nan 8.250 nan 0.000 0.508 151 V N -2.712 117.258 119.914 0.095 0.000 2.656 151 V HA 0.317 4.397 4.120 -0.067 0.000 0.307 151 V C -0.058 176.103 176.094 0.112 0.000 1.051 151 V CA -0.844 61.530 62.300 0.123 0.000 0.893 151 V CB 2.072 34.023 31.823 0.212 0.000 0.999 151 V HN -0.071 nan 8.190 nan 0.000 0.426 152 D N 2.486 122.938 120.400 0.088 0.000 2.324 152 D HA -0.046 4.554 4.640 -0.067 0.000 0.212 152 D C 1.609 177.926 176.300 0.028 0.000 0.984 152 D CA 1.262 55.296 54.000 0.057 0.000 0.885 152 D CB 0.199 41.025 40.800 0.044 0.000 0.996 152 D HN 0.831 nan 8.370 nan 0.000 0.505 153 N N 1.332 120.048 118.700 0.027 0.000 2.453 153 N HA -0.079 4.621 4.740 -0.067 0.000 0.183 153 N C 0.739 176.184 175.510 -0.108 0.000 1.041 153 N CA 0.244 53.274 53.050 -0.034 0.000 0.900 153 N CB -0.130 38.340 38.487 -0.029 0.000 0.961 153 N HN -0.042 nan 8.380 nan 0.000 0.443 154 V N 3.364 123.217 119.914 -0.102 0.000 2.377 154 V HA 0.028 4.108 4.120 -0.067 0.000 0.254 154 V C 1.661 177.610 176.094 -0.241 0.000 1.060 154 V CA -0.124 62.026 62.300 -0.249 0.000 1.068 154 V CB -0.336 31.338 31.823 -0.248 0.000 1.113 154 V HN 0.327 nan 8.190 nan 0.000 0.484 155 I N 0.731 121.149 120.570 -0.252 0.000 3.968 155 I HA 0.454 4.584 4.170 -0.067 0.000 0.328 155 I C 0.501 176.504 176.117 -0.190 0.000 1.290 155 I CA 0.238 61.439 61.300 -0.164 0.000 1.163 155 I CB 0.310 38.240 38.000 -0.116 0.000 1.024 155 I HN 0.458 nan 8.210 nan 0.000 0.413 156 E N 0.730 120.706 120.200 -0.373 0.000 2.356 156 E HA 0.599 4.909 4.350 -0.067 0.000 0.275 156 E C -1.752 174.511 176.600 -0.561 0.000 0.904 156 E CA -0.658 55.566 56.400 -0.294 0.000 0.757 156 E CB 2.640 32.233 29.700 -0.178 0.000 1.232 156 E HN 0.019 nan 8.360 nan 0.000 0.442 157 F N 1.179 121.117 119.950 -0.020 0.000 2.557 157 F HA 0.352 4.839 4.527 -0.067 0.000 0.316 157 F C -0.263 175.568 175.800 0.051 0.000 1.141 157 F CA -0.598 57.403 58.000 0.002 0.000 0.922 157 F CB 2.189 41.192 39.000 0.005 0.000 1.194 157 F HN 0.373 nan 8.300 nan 0.000 0.443 158 E N 2.594 122.939 120.200 0.242 0.000 2.331 158 E HA 0.340 4.650 4.350 -0.067 0.000 0.275 158 E C -2.023 174.736 176.600 0.265 0.000 0.895 158 E CA -0.867 55.660 56.400 0.212 0.000 0.753 158 E CB 2.021 31.793 29.700 0.121 0.000 1.216 158 E HN 0.537 nan 8.360 nan 0.000 0.434 159 Y N 4.885 125.280 120.300 0.160 0.000 2.308 159 Y HA 0.597 5.107 4.550 -0.067 0.000 0.329 159 Y C -1.771 174.271 175.900 0.236 0.000 1.111 159 Y CA -0.704 57.490 58.100 0.157 0.000 1.179 159 Y CB 0.831 39.350 38.460 0.097 0.000 1.201 159 Y HN 0.509 nan 8.280 nan 0.000 0.483 160 F N 8.556 128.018 119.950 -0.813 0.000 2.639 160 F HA 0.412 4.899 4.527 -0.067 0.000 0.326 160 F C -2.818 172.673 175.800 -0.515 0.000 1.150 160 F CA -2.458 55.095 58.000 -0.745 0.000 1.057 160 F CB 2.005 40.844 39.000 -0.268 0.000 1.300 160 F HN 0.406 nan 8.300 nan 0.000 0.486 161 P HA 0.179 nan 4.420 nan 0.000 0.241 161 P C 1.213 178.328 177.300 -0.308 0.000 1.760 161 P CA 0.371 63.189 63.100 -0.471 0.000 1.081 161 P CB -0.112 31.474 31.700 -0.190 0.000 1.975 162 I N 1.400 121.931 120.570 -0.065 0.000 2.118 162 I HA -0.274 3.856 4.170 -0.067 0.000 0.241 162 I C 1.943 178.277 176.117 0.363 0.000 1.070 162 I CA 1.720 63.215 61.300 0.324 0.000 1.327 162 I CB -0.581 37.630 38.000 0.351 0.000 1.034 162 I HN 0.231 nan 8.210 nan 0.000 0.405 163 E N 0.462 120.727 120.200 0.108 0.000 2.533 163 E HA -0.183 4.127 4.350 -0.067 0.000 0.201 163 E C 1.674 178.025 176.600 -0.414 0.000 1.097 163 E CA 0.129 56.383 56.400 -0.243 0.000 0.887 163 E CB -0.122 29.496 29.700 -0.137 0.000 0.855 163 E HN 0.568 nan 8.360 nan 0.000 0.540 164 Q N -0.170 119.449 119.800 -0.301 0.000 2.472 164 Q HA -0.122 4.178 4.340 -0.067 0.000 0.208 164 Q C 1.396 176.793 176.000 -1.005 0.000 0.958 164 Q CA 0.383 55.645 55.803 -0.901 0.000 0.932 164 Q CB -0.022 28.186 28.738 -0.884 0.000 1.007 164 Q HN 0.554 nan 8.270 nan 0.000 0.508 165 Y N -0.230 119.826 120.300 -0.406 0.000 2.315 165 Y HA -0.236 4.274 4.550 -0.068 0.000 0.288 165 Y C 1.905 177.596 175.900 -0.348 0.000 1.154 165 Y CA 1.227 59.138 58.100 -0.316 0.000 1.229 165 Y CB -0.599 37.921 38.460 0.099 0.000 0.980 165 Y HN -0.124 nan 8.280 nan 0.000 0.540 166 K N 2.263 122.350 120.400 -0.523 0.000 2.044 166 K HA -0.198 4.082 4.320 -0.067 0.000 0.210 166 K C 1.883 178.213 176.600 -0.449 0.000 1.049 166 K CA 2.377 58.473 56.287 -0.317 0.000 0.927 166 K CB -0.816 31.464 32.500 -0.367 0.000 0.713 166 K HN 0.746 nan 8.250 nan 0.000 0.443 167 I N -2.738 117.226 120.570 -1.010 0.000 3.419 167 I HA 0.043 4.173 4.170 -0.067 0.000 0.286 167 I C 0.908 176.285 176.117 -1.234 0.000 1.268 167 I CA 0.632 60.980 61.300 -1.587 0.000 1.414 167 I CB -0.275 36.724 38.000 -1.670 0.000 1.074 167 I HN 0.078 nan 8.210 nan 0.000 0.457 168 H N 0.940 119.584 119.070 -0.709 0.000 2.551 168 H HA 0.346 4.862 4.556 -0.066 0.000 0.271 168 H C 0.733 175.938 175.328 -0.205 0.000 0.984 168 H CA -0.159 55.591 56.048 -0.496 0.000 1.164 168 H CB 0.033 29.379 29.762 -0.693 0.000 1.437 168 H HN 0.277 nan 8.280 nan 0.000 0.550 169 M N 0.864 120.455 119.600 -0.015 0.000 2.249 169 M HA -0.040 4.400 4.480 -0.067 0.000 0.340 169 M C 1.386 177.739 176.300 0.088 0.000 1.166 169 M CA 0.256 55.611 55.300 0.090 0.000 1.115 169 M CB -0.084 32.621 32.600 0.176 0.000 1.606 169 M HN 0.212 nan 8.290 nan 0.000 0.448 170 N N 1.353 120.088 118.700 0.057 0.000 2.272 170 N HA -0.182 4.518 4.740 -0.067 0.000 0.185 170 N C 0.532 176.074 175.510 0.053 0.000 1.014 170 N CA 1.168 54.246 53.050 0.046 0.000 0.870 170 N CB 0.068 38.567 38.487 0.020 0.000 0.975 170 N HN 0.660 nan 8.380 nan 0.000 0.433 171 D N -0.094 120.338 120.400 0.054 0.000 2.340 171 D HA -0.080 4.520 4.640 -0.067 0.000 0.217 171 D C 0.135 176.456 176.300 0.036 0.000 1.081 171 D CA -0.440 53.575 54.000 0.025 0.000 0.842 171 D CB -0.624 40.168 40.800 -0.012 0.000 0.934 171 D HN 0.113 nan 8.370 nan 0.000 0.511 172 F N 2.712 122.635 119.950 -0.044 0.000 2.506 172 F HA 0.233 4.719 4.527 -0.067 0.000 0.351 172 F C 0.146 175.903 175.800 -0.073 0.000 1.136 172 F CA 0.062 58.026 58.000 -0.059 0.000 1.298 172 F CB 0.646 39.593 39.000 -0.089 0.000 1.145 172 F HN 0.049 nan 8.300 nan 0.000 0.593 173 Q N 5.381 124.395 119.800 -1.311 0.000 2.426 173 Q HA 0.442 4.742 4.340 -0.067 0.000 0.278 173 Q C -1.953 173.357 176.000 -1.149 0.000 1.007 173 Q CA -1.115 54.122 55.803 -0.943 0.000 0.850 173 Q CB 1.610 30.098 28.738 -0.416 0.000 1.427 173 Q HN 0.747 nan 8.270 nan 0.000 0.391 174 L N 1.644 122.467 121.223 -0.666 0.000 2.439 174 L HA 0.265 4.565 4.340 -0.067 0.000 0.269 174 L C 0.226 176.882 176.870 -0.357 0.000 1.179 174 L CA -0.254 54.295 54.840 -0.484 0.000 0.828 174 L CB 1.131 42.920 42.059 -0.449 0.000 1.106 174 L HN 0.716 nan 8.230 nan 0.000 0.467 175 S N 1.078 116.624 115.700 -0.257 0.000 2.576 175 S HA 0.207 4.637 4.470 -0.067 0.000 0.276 175 S C -0.034 174.513 174.600 -0.089 0.000 1.339 175 S CA -0.593 57.522 58.200 -0.142 0.000 1.039 175 S CB 1.057 64.219 63.200 -0.064 0.000 0.902 175 S HN 0.315 nan 8.310 nan 0.000 0.516 176 K N 1.910 122.269 120.400 -0.068 0.000 2.106 176 K HA 0.472 4.752 4.320 -0.067 0.000 0.246 176 K C -2.698 173.896 176.600 -0.010 0.000 0.987 176 K CA -2.138 54.127 56.287 -0.037 0.000 0.904 176 K CB -0.137 32.334 32.500 -0.049 0.000 1.071 176 K HN 0.213 nan 8.250 nan 0.000 0.453 177 P HA -0.000 nan 4.420 nan 0.000 0.262 177 P C -0.997 176.294 177.300 -0.014 0.000 1.182 177 P CA 0.438 63.538 63.100 0.000 0.000 0.761 177 P CB 0.445 32.144 31.700 -0.002 0.000 0.795 178 T N 3.060 117.604 114.554 -0.016 0.000 2.863 178 T HA 0.273 4.583 4.350 -0.067 0.000 0.285 178 T C -0.257 174.426 174.700 -0.027 0.000 1.009 178 T CA -0.925 61.159 62.100 -0.026 0.000 0.989 178 T CB 1.272 70.121 68.868 -0.032 0.000 1.004 178 T HN 0.223 nan 8.240 nan 0.000 0.455 179 K N 2.859 123.242 120.400 -0.030 0.000 2.447 179 K HA 0.060 4.340 4.320 -0.067 0.000 0.281 179 K C -0.122 176.459 176.600 -0.031 0.000 1.031 179 K CA -0.202 56.068 56.287 -0.029 0.000 1.019 179 K CB 0.317 32.800 32.500 -0.028 0.000 0.918 179 K HN 0.240 nan 8.250 nan 0.000 0.476 180 K N 2.964 123.346 120.400 -0.030 0.000 2.276 180 K HA 0.056 4.336 4.320 -0.067 0.000 0.283 180 K C 0.752 177.333 176.600 -0.031 0.000 1.044 180 K CA -0.051 56.217 56.287 -0.031 0.000 0.944 180 K CB 1.477 33.959 32.500 -0.029 0.000 1.012 180 K HN 0.818 nan 8.250 nan 0.000 0.472 181 T N -0.854 113.680 114.554 -0.034 0.000 3.058 181 T HA 0.331 4.641 4.350 -0.067 0.000 0.278 181 T C 0.462 175.143 174.700 -0.032 0.000 0.974 181 T CA -0.249 61.832 62.100 -0.032 0.000 0.893 181 T CB 0.093 68.940 68.868 -0.035 0.000 1.138 181 T HN 0.323 nan 8.240 nan 0.000 0.529 182 L N 0.488 121.691 121.223 -0.033 0.000 2.376 182 L HA 0.580 4.880 4.340 -0.067 0.000 0.258 182 L C -0.015 176.836 176.870 -0.031 0.000 1.013 182 L CA -1.084 53.737 54.840 -0.033 0.000 0.822 182 L CB 2.256 44.295 42.059 -0.034 0.000 1.388 182 L HN -0.186 nan 8.230 nan 0.000 0.413 183 D N 0.017 120.398 120.400 -0.032 0.000 2.202 183 D HA 0.125 4.725 4.640 -0.067 0.000 0.214 183 D C 0.038 176.317 176.300 -0.035 0.000 0.967 183 D CA 1.319 55.301 54.000 -0.031 0.000 0.871 183 D CB 0.766 41.549 40.800 -0.028 0.000 1.020 183 D HN 0.091 nan 8.370 nan 0.000 0.474 184 V N 0.994 120.886 119.914 -0.037 0.000 2.925 184 V HA 0.489 4.569 4.120 -0.067 0.000 0.311 184 V C -0.515 175.561 176.094 -0.030 0.000 1.104 184 V CA -0.869 61.408 62.300 -0.040 0.000 0.954 184 V CB 3.127 34.922 31.823 -0.047 0.000 1.022 184 V HN -0.030 nan 8.190 nan 0.000 0.427 185 I N 2.894 123.458 120.570 -0.010 0.000 2.894 185 I HA 0.714 4.844 4.170 -0.067 0.000 0.302 185 I C -2.216 173.930 176.117 0.049 0.000 1.188 185 I CA -0.804 60.521 61.300 0.042 0.000 1.014 185 I CB 2.601 40.658 38.000 0.095 0.000 1.242 185 I HN 0.793 nan 8.210 nan 0.000 0.430 186 Y N 4.813 125.005 120.300 -0.180 0.000 2.442 186 Y HA 0.694 5.203 4.550 -0.069 0.000 0.330 186 Y C -0.910 174.527 175.900 -0.772 0.000 1.100 186 Y CA -0.578 57.257 58.100 -0.441 0.000 1.034 186 Y CB 2.025 40.109 38.460 -0.626 0.000 1.285 186 Y HN 0.551 nan 8.280 nan 0.000 0.440 187 G N 2.253 110.087 108.800 -1.609 0.000 2.530 187 G HA2 0.685 4.605 3.960 -0.067 0.000 0.316 187 G HA3 0.685 4.605 3.960 -0.067 0.000 0.316 187 G C -0.695 173.455 174.900 -1.250 0.000 1.298 187 G CA -0.409 43.419 45.100 -2.121 0.000 0.948 187 G HN 1.315 nan 8.290 nan 0.000 0.486 188 G N -0.032 108.451 108.800 -0.529 0.000 2.315 188 G HA2 0.613 4.533 3.960 -0.067 0.000 0.294 188 G HA3 0.613 4.533 3.960 -0.067 0.000 0.294 188 G C -0.241 174.820 174.900 0.268 0.000 1.300 188 G CA 0.282 45.306 45.100 -0.125 0.000 0.843 188 G HN 1.503 nan 8.290 nan 0.000 0.527 189 S N -1.167 114.684 115.700 0.252 0.000 2.713 189 S HA 0.616 5.046 4.470 -0.067 0.000 0.277 189 S C 0.880 175.717 174.600 0.394 0.000 1.168 189 S CA -0.121 58.253 58.200 0.290 0.000 0.994 189 S CB 1.341 64.652 63.200 0.185 0.000 1.054 189 S HN 1.215 nan 8.310 nan 0.000 0.555 190 F N 1.471 121.502 119.950 0.135 0.000 2.661 190 F HA 0.308 4.825 4.527 -0.017 0.000 0.298 190 F C 1.344 177.163 175.800 0.031 0.000 1.137 190 F CA 0.124 58.154 58.000 0.050 0.000 1.454 190 F CB -0.594 38.332 39.000 -0.123 0.000 1.103 190 F HN 0.714 nan 8.300 nan 0.000 0.577 191 R N 0.610 121.125 120.500 0.026 0.000 3.405 191 R HA -0.239 4.061 4.340 -0.067 0.000 0.258 191 R C 0.580 176.769 176.300 -0.184 0.000 1.030 191 R CA 0.616 56.677 56.100 -0.065 0.000 0.691 191 R CB -2.585 27.672 30.300 -0.072 0.000 1.093 191 R HN 0.326 nan 8.270 nan 0.000 0.448 192 S N -2.010 113.630 115.700 -0.100 0.000 3.533 192 S HA -0.244 4.186 4.470 -0.067 0.000 0.347 192 S C 1.264 175.695 174.600 -0.283 0.000 1.101 192 S CA 1.757 59.921 58.200 -0.060 0.000 1.009 192 S CB -1.260 61.937 63.200 -0.004 0.000 0.916 192 S HN 1.257 nan 8.310 nan 0.000 0.496 193 G N -0.037 108.182 108.800 -0.969 0.000 2.168 193 G HA2 -0.366 3.554 3.960 -0.067 0.000 0.263 193 G HA3 -0.366 3.554 3.960 -0.067 0.000 0.263 193 G C 0.546 175.172 174.900 -0.456 0.000 0.977 193 G CA 0.604 45.142 45.100 -0.937 0.000 0.659 193 G HN 0.561 nan 8.290 nan 0.000 0.533 194 Q N -0.721 118.867 119.800 -0.354 0.000 2.500 194 Q HA 0.072 4.372 4.340 -0.067 0.000 0.213 194 Q C 2.161 178.029 176.000 -0.220 0.000 0.974 194 Q CA 1.177 56.845 55.803 -0.224 0.000 0.918 194 Q CB 0.128 28.752 28.738 -0.190 0.000 0.980 194 Q HN 0.754 nan 8.270 nan 0.000 0.505 195 R N -0.175 120.166 120.500 -0.265 0.000 2.590 195 R HA 0.087 4.387 4.340 -0.067 0.000 0.410 195 R C 1.184 177.374 176.300 -0.183 0.000 1.010 195 R CA -0.009 55.979 56.100 -0.187 0.000 1.155 195 R CB 0.553 30.785 30.300 -0.113 0.000 1.455 195 R HN 0.090 nan 8.270 nan 0.000 0.567 196 E N -0.062 119.987 120.200 -0.252 0.000 2.085 196 E HA -0.200 4.110 4.350 -0.067 0.000 0.194 196 E C 1.382 177.822 176.600 -0.267 0.000 0.994 196 E CA 1.695 58.013 56.400 -0.137 0.000 0.801 196 E CB 0.090 29.758 29.700 -0.053 0.000 0.743 196 E HN 0.213 nan 8.360 nan 0.000 0.453 197 S N -0.202 115.100 115.700 -0.665 0.000 2.368 197 S HA -0.148 4.282 4.470 -0.067 0.000 0.225 197 S C 1.841 176.209 174.600 -0.386 0.000 1.030 197 S CA 1.162 58.807 58.200 -0.926 0.000 0.999 197 S CB -0.080 62.483 63.200 -1.062 0.000 0.844 197 S HN 0.145 nan 8.310 nan 0.000 0.459 198 K N 0.719 120.984 120.400 -0.224 0.000 2.097 198 K HA 0.070 4.350 4.320 -0.067 0.000 0.205 198 K C 2.171 178.769 176.600 -0.002 0.000 1.050 198 K CA 1.147 57.400 56.287 -0.056 0.000 0.938 198 K CB -0.556 31.959 32.500 0.027 0.000 0.718 198 K HN 0.494 nan 8.250 nan 0.000 0.442 199 M N 0.384 119.973 119.600 -0.018 0.000 2.117 199 M HA -0.148 4.292 4.480 -0.067 0.000 0.262 199 M C 2.268 178.616 176.300 0.079 0.000 1.065 199 M CA 1.265 56.605 55.300 0.066 0.000 1.114 199 M CB -0.359 32.461 32.600 0.367 0.000 1.361 199 M HN -0.173 nan 8.290 nan 0.000 0.408 200 V N 0.242 120.088 119.914 -0.114 0.000 2.358 200 V HA -0.243 3.837 4.120 -0.067 0.000 0.246 200 V C 2.257 178.303 176.094 -0.079 0.000 1.047 200 V CA 2.161 64.271 62.300 -0.317 0.000 1.035 200 V CB -0.725 30.917 31.823 -0.301 0.000 0.658 200 V HN 0.453 nan 8.190 nan 0.000 0.452 201 E N 0.518 120.617 120.200 -0.168 0.000 2.038 201 E HA -0.226 4.084 4.350 -0.067 0.000 0.195 201 E C 1.723 178.121 176.600 -0.336 0.000 1.000 201 E CA 2.105 58.309 56.400 -0.327 0.000 0.803 201 E CB -0.297 29.029 29.700 -0.624 0.000 0.750 201 E HN 0.581 nan 8.360 nan 0.000 0.448 202 F N -0.899 119.034 119.950 -0.029 0.000 2.754 202 F HA 0.257 4.744 4.527 -0.068 0.000 0.297 202 F C 1.485 177.255 175.800 -0.050 0.000 1.122 202 F CA 0.317 58.286 58.000 -0.050 0.000 1.400 202 F CB 0.365 39.300 39.000 -0.109 0.000 1.117 202 F HN 0.006 nan 8.300 nan 0.000 0.587 203 L N -2.267 119.052 121.223 0.160 0.000 2.781 203 L HA 0.259 4.559 4.340 -0.067 0.000 0.245 203 L C -0.553 176.308 176.870 -0.015 0.000 1.118 203 L CA -0.003 54.864 54.840 0.046 0.000 0.918 203 L CB 0.219 42.253 42.059 -0.042 0.000 1.246 203 L HN -0.191 nan 8.230 nan 0.000 0.526 204 F N 0.124 120.003 119.950 -0.119 0.000 2.470 204 F HA 0.339 4.821 4.527 -0.074 0.000 0.329 204 F C 0.682 176.473 175.800 -0.014 0.000 1.072 204 F CA -1.441 56.492 58.000 -0.111 0.000 0.989 204 F CB 0.786 39.690 39.000 -0.161 0.000 1.193 204 F HN -0.023 nan 8.300 nan 0.000 0.481 205 D N 0.459 120.973 120.400 0.191 0.000 2.701 205 D HA -0.185 4.415 4.640 -0.067 0.000 0.235 205 D C 1.255 177.606 176.300 0.084 0.000 1.155 205 D CA 1.298 55.387 54.000 0.149 0.000 0.649 205 D CB -0.904 40.012 40.800 0.194 0.000 1.050 205 D HN 0.767 nan 8.370 nan 0.000 0.425 206 T N -4.492 110.090 114.554 0.046 0.000 3.037 206 T HA 0.348 4.658 4.350 -0.067 0.000 0.252 206 T C 1.745 176.457 174.700 0.019 0.000 1.073 206 T CA 1.131 63.249 62.100 0.030 0.000 1.091 206 T CB 0.898 69.777 68.868 0.018 0.000 0.935 206 T HN 0.599 nan 8.240 nan 0.000 0.488 207 G N 1.284 110.092 108.800 0.014 0.000 2.179 207 G HA2 -0.201 3.719 3.960 -0.067 0.000 0.260 207 G HA3 -0.201 3.719 3.960 -0.067 0.000 0.260 207 G C -0.054 174.844 174.900 -0.002 0.000 0.977 207 G CA 0.424 45.530 45.100 0.010 0.000 0.641 207 G HN 0.638 nan 8.290 nan 0.000 0.533 208 L N -0.397 120.819 121.223 -0.011 0.000 2.365 208 L HA 0.545 4.845 4.340 -0.067 0.000 0.267 208 L C 0.493 177.343 176.870 -0.034 0.000 1.033 208 L CA -1.237 53.592 54.840 -0.019 0.000 0.802 208 L CB 0.954 43.002 42.059 -0.019 0.000 1.267 208 L HN 0.066 nan 8.230 nan 0.000 0.457 209 N N 1.737 120.417 118.700 -0.034 0.000 2.521 209 N HA 0.365 5.065 4.740 -0.067 0.000 0.236 209 N C -1.124 174.353 175.510 -0.055 0.000 1.067 209 N CA 0.023 53.048 53.050 -0.042 0.000 0.939 209 N CB -0.066 38.402 38.487 -0.032 0.000 1.201 209 N HN 0.388 nan 8.380 nan 0.000 0.511 210 I N 1.178 121.698 120.570 -0.083 0.000 2.493 210 I HA 0.339 4.469 4.170 -0.067 0.000 0.298 210 I C 0.196 176.240 176.117 -0.122 0.000 0.998 210 I CA -0.873 60.366 61.300 -0.102 0.000 1.137 210 I CB 1.978 39.897 38.000 -0.136 0.000 1.310 210 I HN 0.385 nan 8.210 nan 0.000 0.445 211 E N 4.959 125.111 120.200 -0.080 0.000 2.222 211 E HA 0.386 4.696 4.350 -0.067 0.000 0.267 211 E C -1.863 174.737 176.600 -0.000 0.000 0.884 211 E CA -0.614 55.757 56.400 -0.049 0.000 0.764 211 E CB 2.091 31.803 29.700 0.020 0.000 1.169 211 E HN 0.392 nan 8.360 nan 0.000 0.413 212 F N 6.666 126.448 119.950 -0.281 0.000 2.430 212 F HA 0.360 4.857 4.527 -0.050 0.000 0.362 212 F C -1.377 174.386 175.800 -0.062 0.000 1.103 212 F CA -1.438 56.391 58.000 -0.284 0.000 1.045 212 F CB 0.153 38.633 39.000 -0.866 0.000 1.276 212 F HN 0.399 nan 8.300 nan 0.000 0.444 213 F N 2.941 123.057 119.950 0.276 0.000 2.411 213 F HA 0.983 5.471 4.527 -0.066 0.000 0.324 213 F C 0.351 176.349 175.800 0.331 0.000 1.086 213 F CA -0.572 57.567 58.000 0.232 0.000 1.028 213 F CB 0.625 39.678 39.000 0.088 0.000 1.284 213 F HN 0.827 nan 8.300 nan 0.000 0.501 214 G N 1.368 110.390 108.800 0.370 0.000 2.422 214 G HA2 -0.183 3.737 3.960 -0.067 0.000 0.607 214 G HA3 -0.183 3.737 3.960 -0.067 0.000 0.607 214 G C -0.348 174.699 174.900 0.245 0.000 1.270 214 G CA -0.365 44.876 45.100 0.235 0.000 0.992 214 G HN 0.778 nan 8.290 nan 0.000 0.499 215 N N 0.569 119.388 118.700 0.199 0.000 2.512 215 N HA 0.176 4.876 4.740 -0.067 0.000 0.183 215 N C 1.416 177.010 175.510 0.139 0.000 1.073 215 N CA 1.169 54.311 53.050 0.154 0.000 0.911 215 N CB -0.295 38.267 38.487 0.125 0.000 0.964 215 N HN 1.136 nan 8.380 nan 0.000 0.447 216 A N 1.223 124.166 122.820 0.204 0.000 2.445 216 A HA 0.329 4.610 4.320 -0.067 0.000 0.242 216 A C 0.410 177.976 177.584 -0.029 0.000 1.075 216 A CA 0.085 52.196 52.037 0.124 0.000 0.777 216 A CB 0.394 19.484 19.000 0.149 0.000 1.013 216 A HN 0.182 nan 8.150 nan 0.000 0.493 217 R N 0.566 120.884 120.500 -0.303 0.000 2.744 217 R HA 0.269 4.569 4.340 -0.067 0.000 0.279 217 R C 0.585 176.330 176.300 -0.926 0.000 0.977 217 R CA -0.687 55.044 56.100 -0.615 0.000 0.906 217 R CB 1.639 31.739 30.300 -0.333 0.000 1.197 217 R HN 0.972 nan 8.270 nan 0.000 0.463 218 E N 2.544 121.939 120.200 -1.342 0.000 2.097 218 E HA -0.250 4.060 4.350 -0.067 0.000 0.196 218 E C 0.984 177.514 176.600 -0.116 0.000 1.000 218 E CA 1.872 57.784 56.400 -0.813 0.000 0.804 218 E CB 0.213 29.634 29.700 -0.465 0.000 0.740 218 E HN 0.501 nan 8.360 nan 0.000 0.454 219 K N -0.051 120.256 120.400 -0.155 0.000 2.442 219 K HA -0.160 4.120 4.320 -0.067 0.000 0.198 219 K C 1.734 178.255 176.600 -0.132 0.000 1.044 219 K CA 1.199 57.452 56.287 -0.056 0.000 0.948 219 K CB -0.046 32.403 32.500 -0.086 0.000 0.762 219 K HN 0.229 nan 8.250 nan 0.000 0.472 220 Q N 0.209 119.806 119.800 -0.338 0.000 2.389 220 Q HA 0.053 4.353 4.340 -0.067 0.000 0.204 220 Q C -0.338 175.236 176.000 -0.710 0.000 0.944 220 Q CA 0.361 55.698 55.803 -0.776 0.000 0.908 220 Q CB 0.100 27.879 28.738 -1.598 0.000 1.002 220 Q HN 0.279 nan 8.270 nan 0.000 0.493 221 F N 2.114 121.964 119.950 -0.166 0.000 2.515 221 F HA 0.141 4.629 4.527 -0.065 0.000 0.353 221 F C 0.834 176.840 175.800 0.344 0.000 1.213 221 F CA -0.035 58.081 58.000 0.194 0.000 1.194 221 F CB 0.266 39.379 39.000 0.189 0.000 1.488 221 F HN -0.033 nan 8.300 nan 0.000 0.619 222 K N -0.160 120.413 120.400 0.290 0.000 2.589 222 K HA 0.138 4.419 4.320 -0.067 0.000 0.198 222 K C -0.076 176.598 176.600 0.124 0.000 1.114 222 K CA -0.539 55.860 56.287 0.186 0.000 1.070 222 K CB 0.225 32.773 32.500 0.081 0.000 0.860 222 K HN 0.189 nan 8.250 nan 0.000 0.536 223 N N 3.683 122.491 118.700 0.180 0.000 2.452 223 N HA 0.055 4.755 4.740 -0.067 0.000 0.266 223 N C -1.371 174.135 175.510 -0.006 0.000 1.175 223 N CA -1.487 51.617 53.050 0.090 0.000 0.945 223 N CB 1.197 39.787 38.487 0.171 0.000 1.063 223 N HN 0.073 nan 8.380 nan 0.000 0.472 224 P HA -0.132 nan 4.420 nan 0.000 0.223 224 P C 0.387 177.575 177.300 -0.187 0.000 1.144 224 P CA 1.236 64.272 63.100 -0.107 0.000 0.783 224 P CB 0.422 32.067 31.700 -0.092 0.000 0.771 225 K N -1.224 118.955 120.400 -0.368 0.000 2.296 225 K HA -0.043 4.238 4.320 -0.067 0.000 0.200 225 K C 0.133 176.332 176.600 -0.669 0.000 1.048 225 K CA 0.875 56.792 56.287 -0.617 0.000 0.966 225 K CB -0.114 31.795 32.500 -0.984 0.000 0.754 225 K HN 0.273 nan 8.250 nan 0.000 0.466 226 Y N 0.629 120.955 120.300 0.043 0.000 2.562 226 Y HA 0.311 4.817 4.550 -0.073 0.000 0.363 226 Y C -2.604 173.368 175.900 0.120 0.000 0.991 226 Y CA -3.794 54.343 58.100 0.062 0.000 1.121 226 Y CB -0.176 38.321 38.460 0.062 0.000 1.159 226 Y HN -0.073 nan 8.280 nan 0.000 0.651 227 P HA 0.121 nan 4.420 nan 0.000 0.272 227 P C -0.312 177.103 177.300 0.191 0.000 1.230 227 P CA 0.035 63.168 63.100 0.055 0.000 0.788 227 P CB 0.923 32.608 31.700 -0.025 0.000 0.949 228 W N -1.161 120.167 121.300 0.047 0.000 3.066 228 W HA 0.382 4.986 4.660 -0.092 0.000 0.330 228 W C -1.004 175.587 176.519 0.120 0.000 1.253 228 W CA -0.695 56.708 57.345 0.097 0.000 1.187 228 W CB 0.544 30.089 29.460 0.141 0.000 1.434 228 W HN 0.144 nan 8.180 nan 0.000 0.572 229 T N 0.596 115.411 114.554 0.435 0.000 3.138 229 T HA 0.088 4.398 4.350 -0.067 0.000 0.245 229 T C -0.247 174.740 174.700 0.478 0.000 0.982 229 T CA 0.667 62.922 62.100 0.258 0.000 1.134 229 T CB 0.199 69.154 68.868 0.146 0.000 1.032 229 T HN 0.029 nan 8.240 nan 0.000 0.442 230 K N 1.875 122.559 120.400 0.474 0.000 2.293 230 K HA 0.761 5.041 4.320 -0.067 0.000 0.267 230 K C -0.703 176.019 176.600 0.204 0.000 1.010 230 K CA -0.283 56.198 56.287 0.323 0.000 0.875 230 K CB 1.412 34.004 32.500 0.154 0.000 1.106 230 K HN 0.325 nan 8.250 nan 0.000 0.450 231 A N 4.447 127.270 122.820 0.004 0.000 2.269 231 A HA 0.717 4.997 4.320 -0.067 0.000 0.319 231 A C -2.157 175.082 177.584 -0.576 0.000 1.110 231 A CA -1.370 50.255 52.037 -0.686 0.000 0.847 231 A CB 0.006 18.569 19.000 -0.729 0.000 1.161 231 A HN 0.580 nan 8.150 nan 0.000 0.497 232 P HA 0.309 nan 4.420 nan 0.000 0.277 232 P C -0.703 176.343 177.300 -0.423 0.000 1.276 232 P CA -0.287 62.471 63.100 -0.569 0.000 0.788 232 P CB 0.481 31.785 31.700 -0.660 0.000 1.114 233 V N 0.774 120.517 119.914 -0.285 0.000 2.432 233 V HA 0.153 4.233 4.120 -0.067 0.000 0.271 233 V C 0.127 176.111 176.094 -0.183 0.000 1.046 233 V CA -0.044 62.178 62.300 -0.129 0.000 0.945 233 V CB -0.622 31.168 31.823 -0.055 0.000 0.992 233 V HN 0.284 nan 8.190 nan 0.000 0.471 234 F N 3.332 123.261 119.950 -0.036 0.000 2.404 234 F HA 0.346 4.851 4.527 -0.036 0.000 0.358 234 F C 1.439 177.269 175.800 0.049 0.000 1.120 234 F CA -0.417 57.587 58.000 0.006 0.000 1.144 234 F CB 1.614 40.566 39.000 -0.080 0.000 1.133 234 F HN 0.604 nan 8.300 nan 0.000 0.495 235 T N -0.282 114.405 114.554 0.221 0.000 3.054 235 T HA 0.549 4.859 4.350 -0.067 0.000 0.255 235 T C 0.773 175.579 174.700 0.177 0.000 1.035 235 T CA 0.084 62.284 62.100 0.167 0.000 0.941 235 T CB -0.273 68.666 68.868 0.120 0.000 1.026 235 T HN 1.042 nan 8.240 nan 0.000 0.533 236 G N 2.291 111.229 108.800 0.230 0.000 2.710 236 G HA2 -0.059 3.861 3.960 -0.067 0.000 0.668 236 G HA3 -0.059 3.861 3.960 -0.067 0.000 0.668 236 G C -0.639 174.403 174.900 0.236 0.000 1.320 236 G CA -0.597 44.621 45.100 0.196 0.000 0.860 236 G HN 0.806 nan 8.290 nan 0.000 0.538 237 K N -0.564 119.952 120.400 0.194 0.000 2.107 237 K HA 0.777 5.057 4.320 -0.067 0.000 0.251 237 K C 0.706 177.414 176.600 0.180 0.000 1.012 237 K CA -0.151 56.263 56.287 0.212 0.000 0.920 237 K CB 1.319 33.918 32.500 0.165 0.000 1.033 237 K HN 1.505 nan 8.250 nan 0.000 0.478 238 I N -3.431 117.259 120.570 0.200 0.000 3.095 238 I HA 0.460 4.590 4.170 -0.067 0.000 0.310 238 I C -2.894 173.314 176.117 0.152 0.000 1.196 238 I CA -3.168 58.214 61.300 0.135 0.000 0.985 238 I CB 1.957 39.999 38.000 0.069 0.000 1.250 238 I HN 0.424 nan 8.210 nan 0.000 0.446 239 P HA 0.215 nan 4.420 nan 0.000 0.271 239 P C 0.596 177.999 177.300 0.171 0.000 1.218 239 P CA -0.413 62.786 63.100 0.165 0.000 0.780 239 P CB 0.687 32.477 31.700 0.150 0.000 0.901 240 M N 2.909 122.644 119.600 0.224 0.000 2.202 240 M HA -0.210 4.230 4.480 -0.067 0.000 0.262 240 M C 0.909 177.316 176.300 0.177 0.000 1.063 240 M CA 1.935 57.358 55.300 0.206 0.000 1.097 240 M CB -0.306 32.447 32.600 0.255 0.000 1.382 240 M HN 0.303 nan 8.290 nan 0.000 0.413 241 N N -0.546 118.249 118.700 0.159 0.000 2.434 241 N HA -0.056 4.644 4.740 -0.067 0.000 0.196 241 N C 0.529 176.045 175.510 0.009 0.000 1.183 241 N CA 0.499 53.588 53.050 0.065 0.000 0.849 241 N CB -0.109 38.261 38.487 -0.195 0.000 0.992 241 N HN 0.385 nan 8.380 nan 0.000 0.460 242 M N -0.593 119.024 119.600 0.028 0.000 2.300 242 M HA 0.235 4.675 4.480 -0.067 0.000 0.313 242 M C 1.069 177.354 176.300 -0.026 0.000 0.988 242 M CA -0.008 55.284 55.300 -0.013 0.000 1.012 242 M CB 0.438 33.028 32.600 -0.018 0.000 1.586 242 M HN -0.041 nan 8.290 nan 0.000 0.562 243 V N 0.057 119.990 119.914 0.032 0.000 2.343 243 V HA -0.209 3.871 4.120 -0.067 0.000 0.247 243 V C 2.306 178.410 176.094 0.016 0.000 1.051 243 V CA 2.065 64.404 62.300 0.065 0.000 1.036 243 V CB -0.614 31.294 31.823 0.143 0.000 0.654 243 V HN 0.421 nan 8.190 nan 0.000 0.451 244 S N -0.574 115.130 115.700 0.007 0.000 2.382 244 S HA -0.207 4.223 4.470 -0.067 0.000 0.228 244 S C 1.954 176.527 174.600 -0.047 0.000 1.027 244 S CA 1.466 59.661 58.200 -0.008 0.000 0.991 244 S CB -0.242 62.951 63.200 -0.011 0.000 0.823 244 S HN 0.630 nan 8.310 nan 0.000 0.469 245 E N 1.257 121.415 120.200 -0.070 0.000 2.077 245 E HA -0.127 4.183 4.350 -0.067 0.000 0.193 245 E C 1.995 178.519 176.600 -0.126 0.000 0.989 245 E CA 1.080 57.426 56.400 -0.090 0.000 0.800 245 E CB -0.127 29.519 29.700 -0.090 0.000 0.746 245 E HN 0.323 nan 8.360 nan 0.000 0.452 246 K N 0.605 120.888 120.400 -0.195 0.000 2.026 246 K HA -0.107 4.173 4.320 -0.067 0.000 0.208 246 K C 1.689 178.142 176.600 -0.245 0.000 1.048 246 K CA 1.443 57.524 56.287 -0.343 0.000 0.929 246 K CB -0.091 31.959 32.500 -0.748 0.000 0.713 246 K HN 0.001 nan 8.250 nan 0.000 0.439 247 N N 0.268 118.893 118.700 -0.124 0.000 2.149 247 N HA -0.117 4.583 4.740 -0.067 0.000 0.188 247 N C 1.565 177.055 175.510 -0.034 0.000 1.019 247 N CA 1.519 54.560 53.050 -0.015 0.000 0.857 247 N CB -0.424 38.081 38.487 0.031 0.000 0.997 247 N HN 0.149 nan 8.380 nan 0.000 0.426 248 S N 1.094 116.766 115.700 -0.046 0.000 2.500 248 S HA -0.068 4.362 4.470 -0.067 0.000 0.239 248 S C 1.590 176.163 174.600 -0.045 0.000 0.989 248 S CA 0.574 58.753 58.200 -0.035 0.000 0.951 248 S CB -0.106 63.073 63.200 -0.035 0.000 0.759 248 S HN 0.455 nan 8.310 nan 0.000 0.523 249 Q N 0.348 120.109 119.800 -0.065 0.000 2.435 249 Q HA 0.197 4.497 4.340 -0.067 0.000 0.207 249 Q C 0.661 176.633 176.000 -0.047 0.000 0.956 249 Q CA 0.469 56.234 55.803 -0.063 0.000 0.917 249 Q CB 0.009 28.696 28.738 -0.086 0.000 0.997 249 Q HN 0.519 nan 8.270 nan 0.000 0.497 250 A N 0.058 122.854 122.820 -0.039 0.000 2.311 250 A HA 0.384 4.664 4.320 -0.067 0.000 0.334 250 A C 0.688 178.253 177.584 -0.032 0.000 1.139 250 A CA -0.592 51.425 52.037 -0.032 0.000 0.830 250 A CB 0.725 19.710 19.000 -0.024 0.000 1.234 250 A HN 0.141 nan 8.150 nan 0.000 0.483 251 I N 0.348 120.898 120.570 -0.034 0.000 2.252 251 I HA -0.059 4.071 4.170 -0.067 0.000 0.245 251 I C 1.277 177.367 176.117 -0.045 0.000 1.102 251 I CA 1.790 63.067 61.300 -0.038 0.000 1.385 251 I CB -0.070 37.907 38.000 -0.038 0.000 1.064 251 I HN 0.670 nan 8.210 nan 0.000 0.414 252 A N 0.071 122.864 122.820 -0.045 0.000 2.498 252 A HA 0.848 5.128 4.320 -0.067 0.000 0.298 252 A C -1.108 176.446 177.584 -0.049 0.000 1.075 252 A CA -0.354 51.650 52.037 -0.055 0.000 0.714 252 A CB 1.362 20.320 19.000 -0.070 0.000 1.299 252 A HN 0.103 nan 8.150 nan 0.000 0.407 253 A N 0.703 123.488 122.820 -0.059 0.000 2.371 253 A HA 0.690 4.970 4.320 -0.067 0.000 0.311 253 A C -1.019 176.505 177.584 -0.100 0.000 1.068 253 A CA -0.471 51.532 52.037 -0.056 0.000 0.744 253 A CB 1.069 20.044 19.000 -0.041 0.000 1.239 253 A HN 1.684 nan 8.150 nan 0.000 0.435 254 L N 2.641 123.810 121.223 -0.089 0.000 2.326 254 L HA 0.650 4.950 4.340 -0.067 0.000 0.278 254 L C -0.752 176.028 176.870 -0.149 0.000 1.092 254 L CA -0.009 54.738 54.840 -0.154 0.000 0.810 254 L CB 0.611 42.566 42.059 -0.174 0.000 1.153 254 L HN 0.567 nan 8.230 nan 0.000 0.439 255 I N 6.988 127.376 120.570 -0.302 0.000 2.382 255 I HA 0.421 4.551 4.170 -0.067 0.000 0.286 255 I C -0.364 175.426 176.117 -0.544 0.000 1.002 255 I CA -0.414 60.641 61.300 -0.408 0.000 1.135 255 I CB 1.024 38.737 38.000 -0.478 0.000 1.288 255 I HN 0.624 nan 8.210 nan 0.000 0.448 256 I N 2.481 122.767 120.570 -0.473 0.000 3.174 256 I HA 1.034 5.164 4.170 -0.067 0.000 0.313 256 I C -0.278 175.647 176.117 -0.320 0.000 1.155 256 I CA -0.787 60.276 61.300 -0.394 0.000 0.977 256 I CB 2.412 40.286 38.000 -0.210 0.000 1.248 256 I HN 0.513 nan 8.210 nan 0.000 0.453 257 G N 0.611 109.407 108.800 -0.006 0.000 2.649 257 G HA2 0.456 4.376 3.960 -0.067 0.000 0.290 257 G HA3 0.456 4.376 3.960 -0.067 0.000 0.290 257 G C -2.046 172.940 174.900 0.143 0.000 1.426 257 G CA -0.575 44.690 45.100 0.275 0.000 0.794 257 G HN 0.609 nan 8.290 nan 0.000 0.483 258 D N -0.294 120.048 120.400 -0.097 0.000 2.368 258 D HA 0.253 4.853 4.640 -0.067 0.000 0.240 258 D C 1.463 177.662 176.300 -0.169 0.000 1.169 258 D CA -0.369 53.448 54.000 -0.305 0.000 0.906 258 D CB 1.627 42.006 40.800 -0.702 0.000 1.187 258 D HN 0.395 nan 8.370 nan 0.000 0.435 259 K N 1.210 121.536 120.400 -0.124 0.000 2.059 259 K HA -0.202 4.078 4.320 -0.067 0.000 0.212 259 K C 0.911 177.484 176.600 -0.044 0.000 1.050 259 K CA 1.738 57.996 56.287 -0.048 0.000 0.927 259 K CB -0.262 32.211 32.500 -0.047 0.000 0.714 259 K HN 0.427 nan 8.250 nan 0.000 0.447 260 N N -1.029 117.597 118.700 -0.123 0.000 2.571 260 N HA -0.097 4.603 4.740 -0.067 0.000 0.189 260 N C 0.547 176.061 175.510 0.007 0.000 1.154 260 N CA 0.080 53.090 53.050 -0.067 0.000 0.907 260 N CB 0.014 38.452 38.487 -0.082 0.000 0.977 260 N HN 0.179 nan 8.380 nan 0.000 0.449 261 Y N 1.050 121.267 120.300 -0.138 0.000 2.490 261 Y HA 0.111 4.622 4.550 -0.065 0.000 0.285 261 Y C 0.564 176.373 175.900 -0.152 0.000 1.117 261 Y CA -0.333 57.666 58.100 -0.167 0.000 1.262 261 Y CB -0.503 37.942 38.460 -0.024 0.000 1.043 261 Y HN -0.044 nan 8.280 nan 0.000 0.553 262 N N 2.438 121.164 118.700 0.043 0.000 2.294 262 N HA -0.111 4.589 4.740 -0.067 0.000 0.263 262 N C -0.060 175.385 175.510 -0.109 0.000 1.281 262 N CA 0.903 53.900 53.050 -0.089 0.000 0.846 262 N CB -0.097 38.402 38.487 0.021 0.000 1.061 262 N HN 0.188 nan 8.380 nan 0.000 0.478 263 D N -0.080 120.191 120.400 -0.214 0.000 2.737 263 D HA -0.223 4.377 4.640 -0.067 0.000 0.233 263 D C 0.474 176.725 176.300 -0.080 0.000 1.155 263 D CA 0.930 54.850 54.000 -0.135 0.000 0.667 263 D CB -0.716 40.044 40.800 -0.066 0.000 1.060 263 D HN 0.688 nan 8.370 nan 0.000 0.427 264 N N -1.544 117.118 118.700 -0.064 0.000 2.591 264 N HA 0.045 4.745 4.740 -0.067 0.000 0.275 264 N C -0.782 174.802 175.510 0.123 0.000 0.863 264 N CA 0.187 53.286 53.050 0.082 0.000 1.019 264 N CB 0.261 38.908 38.487 0.267 0.000 1.674 264 N HN -0.029 nan 8.380 nan 0.000 1.001 265 F N 1.819 121.673 119.950 -0.159 0.000 2.408 265 F HA 0.530 5.018 4.527 -0.064 0.000 0.344 265 F C 0.092 175.766 175.800 -0.210 0.000 1.112 265 F CA -0.626 57.262 58.000 -0.186 0.000 1.096 265 F CB 1.107 39.852 39.000 -0.424 0.000 1.129 265 F HN -0.001 nan 8.300 nan 0.000 0.486 266 I N 3.855 124.441 120.570 0.027 0.000 2.388 266 I HA 0.150 4.280 4.170 -0.067 0.000 0.281 266 I C 0.147 176.266 176.117 0.004 0.000 1.046 266 I CA -0.462 60.841 61.300 0.005 0.000 1.187 266 I CB 0.679 38.656 38.000 -0.039 0.000 1.351 266 I HN 0.616 nan 8.210 nan 0.000 0.472 267 T N 1.789 116.365 114.554 0.037 0.000 2.766 267 T HA 0.109 4.419 4.350 -0.067 0.000 0.295 267 T C 1.146 175.789 174.700 -0.096 0.000 1.024 267 T CA -0.670 61.414 62.100 -0.027 0.000 1.018 267 T CB 1.452 70.295 68.868 -0.040 0.000 1.002 267 T HN 0.393 nan 8.240 nan 0.000 0.532 268 L N 0.969 122.154 121.223 -0.065 0.000 2.043 268 L HA -0.125 4.175 4.340 -0.067 0.000 0.212 268 L C 2.880 179.687 176.870 -0.105 0.000 1.075 268 L CA 2.128 56.920 54.840 -0.081 0.000 0.752 268 L CB -0.919 41.056 42.059 -0.140 0.000 0.891 268 L HN 0.876 nan 8.230 nan 0.000 0.432 269 R N -1.538 118.875 120.500 -0.145 0.000 2.152 269 R HA -0.098 4.202 4.340 -0.067 0.000 0.232 269 R C 1.784 177.951 176.300 -0.222 0.000 1.117 269 R CA 1.565 57.558 56.100 -0.179 0.000 0.981 269 R CB -1.221 28.941 30.300 -0.230 0.000 0.870 269 R HN 0.317 nan 8.270 nan 0.000 0.451 270 V N 0.614 120.337 119.914 -0.319 0.000 2.295 270 V HA -0.209 3.871 4.120 -0.067 0.000 0.246 270 V C 1.901 177.719 176.094 -0.459 0.000 1.049 270 V CA 2.006 64.025 62.300 -0.470 0.000 1.024 270 V CB -0.632 30.779 31.823 -0.686 0.000 0.648 270 V HN 0.442 nan 8.190 nan 0.000 0.447 271 W N 0.185 121.390 121.300 -0.159 0.000 2.418 271 W HA -0.045 4.575 4.660 -0.067 0.000 0.292 271 W C 2.490 178.944 176.519 -0.109 0.000 1.213 271 W CA 0.718 57.957 57.345 -0.177 0.000 1.283 271 W CB -0.251 29.038 29.460 -0.286 0.000 1.119 271 W HN 0.213 nan 8.180 nan 0.000 0.542 272 E N -0.268 119.980 120.200 0.080 0.000 2.153 272 E HA -0.149 4.162 4.350 -0.067 0.000 0.194 272 E C 1.896 178.518 176.600 0.037 0.000 0.988 272 E CA 1.676 58.109 56.400 0.055 0.000 0.811 272 E CB -0.321 29.379 29.700 -0.000 0.000 0.746 272 E HN 0.205 nan 8.360 nan 0.000 0.466 273 T N 0.930 115.473 114.554 -0.019 0.000 2.852 273 T HA -0.043 4.267 4.350 -0.067 0.000 0.256 273 T C 1.818 176.526 174.700 0.013 0.000 1.038 273 T CA 0.563 62.646 62.100 -0.030 0.000 1.141 273 T CB -0.078 68.728 68.868 -0.103 0.000 0.869 273 T HN 0.115 nan 8.240 nan 0.000 0.439 274 M N 1.174 120.773 119.600 -0.001 0.000 2.202 274 M HA -0.058 4.382 4.480 -0.067 0.000 0.262 274 M C 2.186 178.615 176.300 0.216 0.000 1.063 274 M CA 1.474 56.807 55.300 0.055 0.000 1.097 274 M CB -0.189 32.417 32.600 0.010 0.000 1.382 274 M HN 0.292 nan 8.290 nan 0.000 0.413 275 A N -0.266 122.679 122.820 0.209 0.000 2.169 275 A HA 0.045 4.325 4.320 -0.067 0.000 0.212 275 A C 1.314 178.972 177.584 0.124 0.000 1.153 275 A CA 0.702 52.861 52.037 0.204 0.000 0.756 275 A CB -0.563 18.638 19.000 0.335 0.000 0.813 275 A HN 0.627 nan 8.150 nan 0.000 0.471 276 S N -0.690 115.099 115.700 0.147 0.000 2.661 276 S HA 0.222 4.652 4.470 -0.067 0.000 0.265 276 S C 0.427 175.133 174.600 0.176 0.000 1.225 276 S CA 0.358 58.618 58.200 0.100 0.000 0.986 276 S CB 0.787 64.017 63.200 0.049 0.000 1.008 276 S HN 0.216 nan 8.310 nan 0.000 0.565 277 D N -0.107 120.347 120.400 0.090 0.000 2.328 277 D HA 0.342 4.942 4.640 -0.067 0.000 0.226 277 D C 0.303 176.618 176.300 0.025 0.000 1.066 277 D CA 0.180 54.229 54.000 0.081 0.000 0.861 277 D CB -0.174 40.648 40.800 0.037 0.000 0.912 277 D HN 0.759 nan 8.370 nan 0.000 0.521 278 A N -0.055 122.776 122.820 0.019 0.000 2.312 278 A HA 0.539 4.819 4.320 -0.067 0.000 0.326 278 A C -0.172 177.403 177.584 -0.015 0.000 1.172 278 A CA -0.645 51.386 52.037 -0.009 0.000 0.821 278 A CB 1.241 20.233 19.000 -0.013 0.000 1.166 278 A HN 0.024 nan 8.150 nan 0.000 0.493 279 V N 3.768 123.662 119.914 -0.032 0.000 2.521 279 V HA 0.060 4.140 4.120 -0.067 0.000 0.286 279 V C 0.755 176.842 176.094 -0.012 0.000 1.034 279 V CA 0.170 62.459 62.300 -0.019 0.000 1.045 279 V CB 0.784 32.562 31.823 -0.076 0.000 0.974 279 V HN 0.939 nan 8.190 nan 0.000 0.480 280 M N 7.116 126.745 119.600 0.048 0.000 2.194 280 M HA 0.361 4.801 4.480 -0.067 0.000 0.347 280 M C -1.214 175.064 176.300 -0.036 0.000 1.439 280 M CA 0.126 55.412 55.300 -0.024 0.000 1.131 280 M CB 0.038 32.591 32.600 -0.077 0.000 1.733 280 M HN 0.512 nan 8.290 nan 0.000 0.467 281 L N 7.541 128.676 121.223 -0.148 0.000 2.319 281 L HA 0.533 4.833 4.340 -0.067 0.000 0.281 281 L C -0.887 175.793 176.870 -0.317 0.000 1.005 281 L CA -0.614 54.099 54.840 -0.211 0.000 0.828 281 L CB 1.542 43.488 42.059 -0.189 0.000 1.227 281 L HN 0.749 nan 8.230 nan 0.000 0.415 282 I N 1.991 122.323 120.570 -0.397 0.000 2.377 282 I HA 0.201 4.331 4.170 -0.067 0.000 0.293 282 I C 0.051 176.024 176.117 -0.241 0.000 0.987 282 I CA -0.659 60.404 61.300 -0.395 0.000 1.185 282 I CB 1.773 39.456 38.000 -0.527 0.000 1.341 282 I HN 0.487 nan 8.210 nan 0.000 0.455 283 D N 4.767 125.012 120.400 -0.259 0.000 2.434 283 D HA -0.081 4.519 4.640 -0.067 0.000 0.252 283 D C 1.079 177.503 176.300 0.207 0.000 1.185 283 D CA 0.303 54.229 54.000 -0.123 0.000 0.886 283 D CB 1.082 41.806 40.800 -0.126 0.000 1.148 283 D HN 0.579 nan 8.370 nan 0.000 0.483 284 E N 3.314 123.677 120.200 0.272 0.000 2.114 284 E HA -0.285 4.025 4.350 -0.067 0.000 0.199 284 E C 1.493 178.251 176.600 0.264 0.000 1.008 284 E CA 1.945 58.542 56.400 0.327 0.000 0.810 284 E CB -0.087 29.764 29.700 0.252 0.000 0.739 284 E HN 0.742 nan 8.360 nan 0.000 0.456 285 E N -1.430 118.910 120.200 0.234 0.000 2.204 285 E HA -0.180 4.130 4.350 -0.067 0.000 0.195 285 E C 1.664 178.392 176.600 0.214 0.000 0.990 285 E CA 0.840 57.353 56.400 0.188 0.000 0.821 285 E CB -0.310 29.491 29.700 0.169 0.000 0.750 285 E HN 0.427 nan 8.360 nan 0.000 0.477 286 F N 0.971 120.987 119.950 0.111 0.000 2.325 286 F HA -0.049 4.438 4.527 -0.066 0.000 0.299 286 F C 0.472 176.342 175.800 0.116 0.000 1.090 286 F CA 1.264 59.324 58.000 0.100 0.000 1.392 286 F CB 0.498 39.538 39.000 0.066 0.000 1.053 286 F HN -0.094 nan 8.300 nan 0.000 0.521 287 D N -0.568 119.962 120.400 0.216 0.000 2.823 287 D HA 0.089 4.689 4.640 -0.067 0.000 0.255 287 D C 0.922 177.320 176.300 0.163 0.000 1.257 287 D CA 0.584 54.667 54.000 0.139 0.000 0.803 287 D CB -0.004 40.979 40.800 0.305 0.000 1.384 287 D HN 0.153 nan 8.370 nan 0.000 0.541 288 T N -0.996 113.595 114.554 0.062 0.000 2.881 288 T HA -0.119 4.191 4.350 -0.067 0.000 0.270 288 T C 1.327 175.941 174.700 -0.143 0.000 1.068 288 T CA 0.729 62.822 62.100 -0.012 0.000 1.131 288 T CB 0.037 68.891 68.868 -0.023 0.000 0.871 288 T HN 0.030 nan 8.240 nan 0.000 0.479 289 K N 0.561 120.905 120.400 -0.092 0.000 2.417 289 K HA 0.122 4.402 4.320 -0.067 0.000 0.196 289 K C -0.059 176.492 176.600 -0.081 0.000 1.023 289 K CA -0.094 56.112 56.287 -0.134 0.000 1.122 289 K CB -0.539 31.917 32.500 -0.073 0.000 0.850 289 K HN 0.714 nan 8.250 nan 0.000 0.521 290 H N 0.632 119.578 119.070 -0.206 0.000 2.677 290 H HA -0.137 4.379 4.556 -0.067 0.000 0.321 290 H C 0.856 176.169 175.328 -0.024 0.000 1.171 290 H CA -0.337 55.578 56.048 -0.222 0.000 1.139 290 H CB -0.396 29.146 29.762 -0.367 0.000 1.515 290 H HN 0.055 nan 8.280 nan 0.000 0.423 291 R N 0.388 120.955 120.500 0.110 0.000 2.148 291 R HA 0.006 4.306 4.340 -0.067 0.000 0.223 291 R C 2.151 178.486 176.300 0.058 0.000 1.088 291 R CA 0.947 57.084 56.100 0.061 0.000 0.985 291 R CB -0.073 30.238 30.300 0.019 0.000 0.880 291 R HN 0.546 nan 8.270 nan 0.000 0.451 292 I N 0.126 120.743 120.570 0.078 0.000 2.202 292 I HA -0.075 4.055 4.170 -0.067 0.000 0.242 292 I C 1.148 177.235 176.117 -0.050 0.000 1.091 292 I CA 1.067 62.351 61.300 -0.026 0.000 1.368 292 I CB 0.162 38.115 38.000 -0.078 0.000 1.058 292 I HN -0.011 nan 8.210 nan 0.000 0.410 293 I N -0.051 120.535 120.570 0.027 0.000 2.649 293 I HA 0.179 4.309 4.170 -0.067 0.000 0.289 293 I C -0.769 175.405 176.117 0.094 0.000 1.222 293 I CA -0.584 60.682 61.300 -0.056 0.000 1.046 293 I CB 1.605 39.377 38.000 -0.380 0.000 1.272 293 I HN -0.112 nan 8.210 nan 0.000 0.425 294 N N 5.929 124.673 118.700 0.073 0.000 3.303 294 N HA 0.166 4.866 4.740 -0.067 0.000 0.304 294 N C -1.370 174.233 175.510 0.155 0.000 1.302 294 N CA 0.196 53.321 53.050 0.125 0.000 1.213 294 N CB -0.019 38.519 38.487 0.084 0.000 1.481 294 N HN 0.484 nan 8.380 nan 0.000 0.546 295 D N 0.005 120.544 120.400 0.231 0.000 2.470 295 D HA 0.204 4.804 4.640 -0.067 0.000 0.233 295 D C 0.313 176.843 176.300 0.384 0.000 1.372 295 D CA -0.451 53.731 54.000 0.304 0.000 0.994 295 D CB 1.316 42.373 40.800 0.429 0.000 1.377 295 D HN 0.203 nan 8.370 nan 0.000 0.586 296 A N 3.952 126.939 122.820 0.278 0.000 2.125 296 A HA -0.138 4.142 4.320 -0.067 0.000 0.219 296 A C 1.865 179.595 177.584 0.244 0.000 1.156 296 A CA 0.928 53.128 52.037 0.271 0.000 0.671 296 A CB -0.174 18.971 19.000 0.242 0.000 0.794 296 A HN 0.608 nan 8.150 nan 0.000 0.459 297 R N -1.651 118.934 120.500 0.140 0.000 2.237 297 R HA -0.061 4.239 4.340 -0.067 0.000 0.219 297 R C 0.561 176.740 176.300 -0.203 0.000 1.080 297 R CA 1.082 57.140 56.100 -0.070 0.000 0.995 297 R CB -0.302 29.868 30.300 -0.217 0.000 0.875 297 R HN 0.603 nan 8.270 nan 0.000 0.462 298 F N -1.186 118.734 119.950 -0.050 0.000 2.765 298 F HA 0.139 4.625 4.527 -0.067 0.000 0.302 298 F C -0.025 175.492 175.800 -0.472 0.000 1.111 298 F CA -0.044 57.797 58.000 -0.266 0.000 1.359 298 F CB 0.211 38.984 39.000 -0.379 0.000 1.097 298 F HN -0.144 nan 8.300 nan 0.000 0.577 299 Y N -0.394 119.890 120.300 -0.026 0.000 2.429 299 Y HA 0.573 5.083 4.550 -0.067 0.000 0.342 299 Y C -0.064 175.826 175.900 -0.016 0.000 1.004 299 Y CA -2.072 55.995 58.100 -0.056 0.000 1.075 299 Y CB 1.672 40.062 38.460 -0.116 0.000 1.214 299 Y HN -0.273 nan 8.280 nan 0.000 0.455 300 V N -0.777 119.204 119.914 0.112 0.000 2.789 300 V HA 0.544 4.624 4.120 -0.067 0.000 0.311 300 V C -0.563 175.656 176.094 0.210 0.000 1.073 300 V CA -0.899 61.473 62.300 0.121 0.000 0.921 300 V CB 2.002 33.860 31.823 0.059 0.000 1.009 300 V HN 0.821 nan 8.190 nan 0.000 0.426 301 N N 2.174 121.013 118.700 0.232 0.000 2.368 301 N HA 0.114 4.814 4.740 -0.067 0.000 0.176 301 N C 0.264 175.954 175.510 0.301 0.000 1.021 301 N CA 1.109 54.308 53.050 0.248 0.000 0.888 301 N CB 0.087 38.666 38.487 0.154 0.000 0.995 301 N HN 0.985 nan 8.380 nan 0.000 0.437 302 N N -1.499 117.368 118.700 0.278 0.000 3.364 302 N HA 0.139 4.839 4.740 -0.067 0.000 0.294 302 N C 0.069 175.615 175.510 0.059 0.000 1.562 302 N CA -0.751 52.322 53.050 0.038 0.000 0.862 302 N CB 0.881 39.347 38.487 -0.034 0.000 1.691 302 N HN -0.246 nan 8.380 nan 0.000 0.572 303 R N -0.481 119.917 120.500 -0.170 0.000 2.080 303 R HA -0.091 4.209 4.340 -0.067 0.000 0.236 303 R C 1.708 178.033 176.300 0.043 0.000 1.137 303 R CA 2.265 58.333 56.100 -0.054 0.000 0.943 303 R CB -0.872 29.370 30.300 -0.096 0.000 0.846 303 R HN 0.657 nan 8.270 nan 0.000 0.431 304 A N 1.016 123.850 122.820 0.022 0.000 1.908 304 A HA -0.208 4.072 4.320 -0.067 0.000 0.218 304 A C 1.949 179.563 177.584 0.049 0.000 1.181 304 A CA 1.811 53.867 52.037 0.031 0.000 0.627 304 A CB -0.506 18.507 19.000 0.020 0.000 0.818 304 A HN 0.554 nan 8.150 nan 0.000 0.445 305 E N -0.948 119.296 120.200 0.074 0.000 2.150 305 E HA -0.144 4.166 4.350 -0.067 0.000 0.193 305 E C 1.944 178.591 176.600 0.078 0.000 0.985 305 E CA 1.019 57.465 56.400 0.077 0.000 0.814 305 E CB -0.219 29.542 29.700 0.101 0.000 0.752 305 E HN 0.520 nan 8.360 nan 0.000 0.466 306 L N 1.336 122.636 121.223 0.127 0.000 2.017 306 L HA -0.178 4.122 4.340 -0.067 0.000 0.208 306 L C 2.044 178.943 176.870 0.049 0.000 1.073 306 L CA 1.454 56.355 54.840 0.102 0.000 0.745 306 L CB -0.344 41.840 42.059 0.208 0.000 0.894 306 L HN 0.063 nan 8.230 nan 0.000 0.432 307 I N 0.062 120.664 120.570 0.052 0.000 2.163 307 I HA -0.295 3.835 4.170 -0.067 0.000 0.243 307 I C 2.363 178.486 176.117 0.010 0.000 1.085 307 I CA 1.869 63.184 61.300 0.026 0.000 1.347 307 I CB -1.482 36.532 38.000 0.025 0.000 1.044 307 I HN 0.425 nan 8.210 nan 0.000 0.408 308 D N 0.538 120.945 120.400 0.011 0.000 2.117 308 D HA -0.234 4.366 4.640 -0.067 0.000 0.197 308 D C 2.301 178.593 176.300 -0.014 0.000 0.987 308 D CA 1.166 55.164 54.000 -0.003 0.000 0.829 308 D CB 0.068 40.868 40.800 0.001 0.000 0.961 308 D HN -0.057 nan 8.370 nan 0.000 0.460 309 R N -0.108 120.384 120.500 -0.014 0.000 2.081 309 R HA -0.023 4.277 4.340 -0.067 0.000 0.235 309 R C 2.169 178.442 176.300 -0.045 0.000 1.131 309 R CA 1.050 57.127 56.100 -0.038 0.000 0.960 309 R CB -0.764 29.507 30.300 -0.049 0.000 0.856 309 R HN 0.158 nan 8.270 nan 0.000 0.436 310 V N 1.358 121.252 119.914 -0.032 0.000 2.427 310 V HA -0.214 3.866 4.120 -0.067 0.000 0.248 310 V C 1.752 177.835 176.094 -0.018 0.000 1.051 310 V CA 1.905 64.186 62.300 -0.032 0.000 1.048 310 V CB -0.616 31.193 31.823 -0.024 0.000 0.666 310 V HN 0.362 nan 8.190 nan 0.000 0.456 311 N N 0.276 118.969 118.700 -0.012 0.000 2.166 311 N HA -0.162 4.538 4.740 -0.067 0.000 0.186 311 N C 1.833 177.350 175.510 0.012 0.000 1.019 311 N CA 1.378 54.426 53.050 -0.002 0.000 0.856 311 N CB -0.202 38.277 38.487 -0.014 0.000 0.993 311 N HN 0.613 nan 8.380 nan 0.000 0.426 312 E N 0.554 120.751 120.200 -0.005 0.000 2.077 312 E HA -0.076 4.234 4.350 -0.067 0.000 0.193 312 E C 1.997 178.614 176.600 0.028 0.000 0.989 312 E CA 0.611 57.017 56.400 0.011 0.000 0.800 312 E CB -0.104 29.583 29.700 -0.022 0.000 0.746 312 E HN 0.309 nan 8.360 nan 0.000 0.452 313 L N 0.855 122.069 121.223 -0.014 0.000 2.141 313 L HA -0.157 4.144 4.340 -0.067 0.000 0.209 313 L C 2.277 179.140 176.870 -0.011 0.000 1.094 313 L CA 1.079 55.900 54.840 -0.031 0.000 0.763 313 L CB -0.233 41.789 42.059 -0.061 0.000 0.908 313 L HN 0.030 nan 8.230 nan 0.000 0.437 314 K N -1.069 119.337 120.400 0.010 0.000 2.217 314 K HA -0.171 4.109 4.320 -0.067 0.000 0.202 314 K C 1.994 178.617 176.600 0.038 0.000 1.051 314 K CA 0.976 57.271 56.287 0.014 0.000 0.952 314 K CB -0.130 32.380 32.500 0.016 0.000 0.736 314 K HN 0.277 nan 8.250 nan 0.000 0.453 315 H N 0.165 119.216 119.070 -0.031 0.000 2.436 315 H HA 0.093 4.609 4.556 -0.067 0.000 0.294 315 H C 0.019 175.330 175.328 -0.028 0.000 1.048 315 H CA 0.828 56.860 56.048 -0.027 0.000 1.353 315 H CB 0.445 30.192 29.762 -0.025 0.000 1.414 315 H HN -0.090 nan 8.280 nan 0.000 0.536 316 S N -0.308 115.367 115.700 -0.042 0.000 2.733 316 S HA 0.121 4.551 4.470 -0.067 0.000 0.307 316 S C 0.170 174.730 174.600 -0.067 0.000 1.127 316 S CA -0.702 57.443 58.200 -0.092 0.000 1.097 316 S CB 0.899 64.090 63.200 -0.014 0.000 1.003 316 S HN 0.470 nan 8.310 nan 0.000 0.477 317 D N 3.625 123.977 120.400 -0.080 0.000 2.219 317 D HA -0.090 4.510 4.640 -0.067 0.000 0.205 317 D C 1.654 177.924 176.300 -0.051 0.000 0.970 317 D CA 1.246 55.211 54.000 -0.059 0.000 0.851 317 D CB 0.219 40.984 40.800 -0.058 0.000 0.943 317 D HN 0.421 nan 8.370 nan 0.000 0.488 318 V N 0.419 120.302 119.914 -0.051 0.000 2.295 318 V HA -0.187 3.893 4.120 -0.067 0.000 0.246 318 V C 2.430 178.501 176.094 -0.038 0.000 1.049 318 V CA 1.448 63.724 62.300 -0.039 0.000 1.024 318 V CB -0.546 31.256 31.823 -0.034 0.000 0.648 318 V HN 0.300 nan 8.190 nan 0.000 0.447 319 L N 0.383 121.580 121.223 -0.042 0.000 2.027 319 L HA -0.134 4.166 4.340 -0.067 0.000 0.206 319 L C 2.564 179.390 176.870 -0.074 0.000 1.074 319 L CA 2.095 56.903 54.840 -0.053 0.000 0.745 319 L CB -0.748 41.281 42.059 -0.050 0.000 0.898 319 L HN 0.187 nan 8.230 nan 0.000 0.433 320 R N -0.263 120.195 120.500 -0.070 0.000 2.083 320 R HA -0.207 4.093 4.340 -0.067 0.000 0.237 320 R C 2.308 178.566 176.300 -0.069 0.000 1.137 320 R CA 2.057 58.110 56.100 -0.078 0.000 0.951 320 R CB -0.171 30.092 30.300 -0.063 0.000 0.851 320 R HN 0.390 nan 8.270 nan 0.000 0.434 321 K N 0.001 120.370 120.400 -0.052 0.000 2.148 321 K HA -0.161 4.119 4.320 -0.067 0.000 0.204 321 K C 2.062 178.641 176.600 -0.035 0.000 1.050 321 K CA 1.327 57.590 56.287 -0.041 0.000 0.942 321 K CB -0.070 32.414 32.500 -0.027 0.000 0.724 321 K HN 0.338 nan 8.250 nan 0.000 0.446 322 E N 1.099 121.280 120.200 -0.032 0.000 2.047 322 E HA -0.180 4.130 4.350 -0.067 0.000 0.191 322 E C 1.983 178.585 176.600 0.004 0.000 0.987 322 E CA 1.084 57.477 56.400 -0.013 0.000 0.799 322 E CB 0.058 29.748 29.700 -0.016 0.000 0.752 322 E HN 0.250 nan 8.360 nan 0.000 0.449 323 M N 0.400 119.980 119.600 -0.034 0.000 2.175 323 M HA -0.141 4.299 4.480 -0.067 0.000 0.264 323 M C 2.415 178.781 176.300 0.110 0.000 1.063 323 M CA 1.070 56.379 55.300 0.014 0.000 1.119 323 M CB -0.126 32.299 32.600 -0.292 0.000 1.377 323 M HN 0.194 nan 8.290 nan 0.000 0.415 324 L N -1.012 120.183 121.223 -0.047 0.000 2.083 324 L HA -0.198 4.102 4.340 -0.067 0.000 0.209 324 L C 2.742 179.437 176.870 -0.292 0.000 1.083 324 L CA 1.090 55.796 54.840 -0.224 0.000 0.752 324 L CB -0.569 41.349 42.059 -0.236 0.000 0.899 324 L HN 0.311 nan 8.230 nan 0.000 0.433 325 S N -0.040 115.604 115.700 -0.093 0.000 2.382 325 S HA -0.143 4.287 4.470 -0.067 0.000 0.228 325 S C 1.978 176.595 174.600 0.029 0.000 1.027 325 S CA 0.906 59.101 58.200 -0.010 0.000 0.991 325 S CB -0.031 63.182 63.200 0.022 0.000 0.823 325 S HN 0.208 nan 8.310 nan 0.000 0.469 326 I N 2.529 123.132 120.570 0.056 0.000 2.202 326 I HA -0.177 3.954 4.170 -0.067 0.000 0.242 326 I C 2.753 178.865 176.117 -0.008 0.000 1.091 326 I CA 1.692 63.035 61.300 0.073 0.000 1.368 326 I CB -1.708 36.406 38.000 0.189 0.000 1.058 326 I HN 0.640 nan 8.210 nan 0.000 0.410 327 Q N -0.048 119.718 119.800 -0.055 0.000 2.167 327 Q HA -0.224 4.076 4.340 -0.067 0.000 0.202 327 Q C 2.019 178.043 176.000 0.041 0.000 0.970 327 Q CA 1.468 57.178 55.803 -0.156 0.000 0.855 327 Q CB -0.496 28.128 28.738 -0.189 0.000 0.911 327 Q HN 0.451 nan 8.270 nan 0.000 0.438 328 H N 0.843 119.922 119.070 0.014 0.000 2.389 328 H HA -0.055 4.461 4.556 -0.067 0.000 0.299 328 H C 1.404 176.748 175.328 0.028 0.000 1.081 328 H CA 1.513 57.581 56.048 0.033 0.000 1.345 328 H CB -0.320 29.465 29.762 0.038 0.000 1.393 328 H HN 0.570 nan 8.280 nan 0.000 0.520 329 D N 0.118 120.603 120.400 0.141 0.000 2.117 329 D HA -0.110 4.490 4.640 -0.067 0.000 0.198 329 D C 2.060 178.393 176.300 0.055 0.000 0.982 329 D CA 0.615 54.664 54.000 0.081 0.000 0.828 329 D CB -0.004 40.831 40.800 0.059 0.000 0.967 329 D HN 0.068 nan 8.370 nan 0.000 0.464 330 I N 0.743 121.334 120.570 0.035 0.000 2.286 330 I HA -0.163 3.967 4.170 -0.067 0.000 0.248 330 I C 2.498 178.654 176.117 0.066 0.000 1.115 330 I CA 0.728 62.041 61.300 0.023 0.000 1.392 330 I CB -1.101 36.874 38.000 -0.042 0.000 1.065 330 I HN 0.274 nan 8.210 nan 0.000 0.418 331 L N 0.872 122.153 121.223 0.096 0.000 2.046 331 L HA -0.238 4.062 4.340 -0.067 0.000 0.208 331 L C 2.122 178.988 176.870 -0.006 0.000 1.077 331 L CA 1.706 56.614 54.840 0.113 0.000 0.747 331 L CB -0.395 41.752 42.059 0.148 0.000 0.896 331 L HN 0.298 nan 8.230 nan 0.000 0.432 332 N N -0.644 118.066 118.700 0.017 0.000 2.223 332 N HA -0.213 4.487 4.740 -0.067 0.000 0.185 332 N C 1.613 177.112 175.510 -0.019 0.000 1.016 332 N CA 1.058 54.103 53.050 -0.008 0.000 0.863 332 N CB 0.007 38.508 38.487 0.024 0.000 0.983 332 N HN 0.355 nan 8.380 nan 0.000 0.429 333 K N -0.003 120.399 120.400 0.003 0.000 2.148 333 K HA -0.031 4.249 4.320 -0.067 0.000 0.204 333 K C 1.728 178.324 176.600 -0.007 0.000 1.050 333 K CA 1.087 57.379 56.287 0.008 0.000 0.942 333 K CB 0.058 32.574 32.500 0.026 0.000 0.724 333 K HN 0.152 nan 8.250 nan 0.000 0.446 334 T N 0.477 115.009 114.554 -0.036 0.000 2.978 334 T HA 0.001 4.311 4.350 -0.067 0.000 0.262 334 T C 1.653 176.272 174.700 -0.134 0.000 1.063 334 T CA 0.670 62.716 62.100 -0.091 0.000 1.140 334 T CB 0.036 68.797 68.868 -0.178 0.000 0.886 334 T HN 0.187 nan 8.240 nan 0.000 0.470 335 R N 1.202 121.586 120.500 -0.192 0.000 2.148 335 R HA 0.104 4.404 4.340 -0.067 0.000 0.227 335 R C 2.561 178.843 176.300 -0.032 0.000 1.103 335 R CA 1.035 57.038 56.100 -0.161 0.000 0.983 335 R CB -0.301 29.870 30.300 -0.215 0.000 0.874 335 R HN 0.299 nan 8.270 nan 0.000 0.451 336 A N 1.193 123.997 122.820 -0.026 0.000 2.172 336 A HA -0.097 4.183 4.320 -0.067 0.000 0.216 336 A C 1.253 178.839 177.584 0.003 0.000 1.154 336 A CA 0.979 53.013 52.037 -0.005 0.000 0.701 336 A CB -0.004 18.996 19.000 0.001 0.000 0.789 336 A HN 0.175 nan 8.150 nan 0.000 0.465 337 K N -0.452 119.953 120.400 0.008 0.000 2.498 337 K HA 0.129 4.409 4.320 -0.067 0.000 0.207 337 K C 1.291 177.881 176.600 -0.017 0.000 1.033 337 K CA -0.099 56.198 56.287 0.018 0.000 1.138 337 K CB 0.351 32.876 32.500 0.042 0.000 0.860 337 K HN 0.440 nan 8.250 nan 0.000 0.490 338 K N 1.749 122.100 120.400 -0.082 0.000 2.044 338 K HA -0.220 4.060 4.320 -0.067 0.000 0.210 338 K C 2.006 178.563 176.600 -0.071 0.000 1.049 338 K CA 1.709 57.839 56.287 -0.261 0.000 0.927 338 K CB -0.089 32.322 32.500 -0.150 0.000 0.713 338 K HN 0.204 nan 8.250 nan 0.000 0.443 339 A N 1.234 124.047 122.820 -0.011 0.000 1.908 339 A HA -0.222 4.058 4.320 -0.067 0.000 0.218 339 A C 1.852 179.463 177.584 0.045 0.000 1.181 339 A CA 1.923 53.972 52.037 0.020 0.000 0.627 339 A CB -0.518 18.490 19.000 0.013 0.000 0.818 339 A HN 0.538 nan 8.150 nan 0.000 0.445 340 E N -1.884 118.351 120.200 0.058 0.000 2.106 340 E HA -0.226 4.084 4.350 -0.067 0.000 0.192 340 E C 1.772 178.456 176.600 0.141 0.000 0.984 340 E CA 1.207 57.656 56.400 0.081 0.000 0.806 340 E CB -0.250 29.499 29.700 0.083 0.000 0.750 340 E HN 0.868 nan 8.360 nan 0.000 0.458 341 W N 2.166 123.434 121.300 -0.054 0.000 2.355 341 W HA -0.201 4.419 4.660 -0.067 0.000 0.309 341 W C 2.068 178.666 176.519 0.130 0.000 1.206 341 W CA 1.694 59.045 57.345 0.010 0.000 1.284 341 W CB -0.042 29.258 29.460 -0.267 0.000 1.145 341 W HN -0.007 nan 8.180 nan 0.000 0.502 342 Q N -0.257 119.633 119.800 0.150 0.000 2.050 342 Q HA -0.231 4.069 4.340 -0.067 0.000 0.202 342 Q C 1.794 177.748 176.000 -0.077 0.000 0.980 342 Q CA 1.841 57.638 55.803 -0.011 0.000 0.840 342 Q CB -0.530 28.249 28.738 0.069 0.000 0.898 342 Q HN 0.262 nan 8.270 nan 0.000 0.424 343 D N 0.400 120.780 120.400 -0.033 0.000 2.144 343 D HA -0.119 4.481 4.640 -0.067 0.000 0.199 343 D C 1.756 177.988 176.300 -0.113 0.000 0.984 343 D CA 1.254 55.217 54.000 -0.062 0.000 0.834 343 D CB -0.104 40.682 40.800 -0.024 0.000 0.955 343 D HN 0.264 nan 8.370 nan 0.000 0.465 344 A N 0.445 123.219 122.820 -0.076 0.000 1.930 344 A HA -0.151 4.129 4.320 -0.067 0.000 0.217 344 A C 2.019 179.346 177.584 -0.429 0.000 1.175 344 A CA 0.747 52.731 52.037 -0.088 0.000 0.627 344 A CB -0.810 18.289 19.000 0.166 0.000 0.815 344 A HN 0.213 nan 8.150 nan 0.000 0.443 345 F N 0.847 120.270 119.950 -0.878 0.000 2.146 345 F HA -0.083 4.404 4.527 -0.067 0.000 0.298 345 F C 2.074 177.434 175.800 -0.733 0.000 1.096 345 F CA 1.905 59.093 58.000 -1.353 0.000 1.275 345 F CB -0.210 38.005 39.000 -1.307 0.000 1.008 345 F HN 0.119 nan 8.300 nan 0.000 0.480 346 K N 0.201 120.286 120.400 -0.525 0.000 2.097 346 K HA -0.233 4.047 4.320 -0.067 0.000 0.206 346 K C 2.191 178.521 176.600 -0.451 0.000 1.049 346 K CA 1.644 57.654 56.287 -0.463 0.000 0.933 346 K CB -0.274 32.085 32.500 -0.234 0.000 0.717 346 K HN 0.246 nan 8.250 nan 0.000 0.442 347 K N 0.910 121.090 120.400 -0.366 0.000 2.097 347 K HA -0.088 4.192 4.320 -0.067 0.000 0.205 347 K C 2.067 178.477 176.600 -0.317 0.000 1.050 347 K CA 1.063 57.189 56.287 -0.268 0.000 0.938 347 K CB -0.036 32.361 32.500 -0.172 0.000 0.718 347 K HN 0.113 nan 8.250 nan 0.000 0.442 348 A N 1.751 124.286 122.820 -0.475 0.000 1.933 348 A HA -0.076 4.204 4.320 -0.067 0.000 0.218 348 A C 1.810 179.113 177.584 -0.468 0.000 1.175 348 A CA 1.342 53.114 52.037 -0.442 0.000 0.628 348 A CB -0.582 18.053 19.000 -0.608 0.000 0.814 348 A HN 0.550 nan 8.150 nan 0.000 0.444 349 I N -4.617 115.487 120.570 -0.776 0.000 3.864 349 I HA 0.208 4.338 4.170 -0.067 0.000 0.326 349 I C -0.911 174.813 176.117 -0.655 0.000 1.444 349 I CA -0.199 60.461 61.300 -1.067 0.000 1.195 349 I CB -0.333 36.888 38.000 -1.298 0.000 1.124 349 I HN 0.017 nan 8.210 nan 0.000 0.407 350 D N 1.218 121.430 120.400 -0.314 0.000 2.708 350 D HA -0.158 4.442 4.640 -0.067 0.000 0.236 350 D C -0.220 175.983 176.300 -0.161 0.000 1.146 350 D CA 0.777 54.688 54.000 -0.148 0.000 0.662 350 D CB -0.846 39.958 40.800 0.007 0.000 1.059 350 D HN 0.343 nan 8.370 nan 0.000 0.428 351 L N 0.000 121.092 121.223 -0.218 0.000 2.949 351 L HA 0.000 4.300 4.340 -0.067 0.000 0.249 351 L CA 0.000 54.739 54.840 -0.168 0.000 0.813 351 L CB 0.000 41.937 42.059 -0.203 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502