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 1uij_1_B DATA FIRST_RESID 4 DATA SEQUENCE REDENNPFYF RSSNSFQTLF ENQNGRIRLL QRFNKRSPQL ENLRDYRIVQ DATA SEQUENCE FQSKPNTILL PHHADADFLL FVLSGRAILT LVNNDDRDSY NLHPGDAQRI DATA SEQUENCE PAGTTYYLVN PHDHQNLKMI WLAIPVNKPG RYDDFFLSST QAQQSYLQGF DATA SEQUENCE SHNILETSFH SEFEEINRVL FGXXXXXXXQ EGVIVELSKE QIRQLSRRAK DATA SEQUENCE SSSRKTISSE DEPFNLRSRN PIYSNNFGKF FEITPEKNPQ LRDLDIFLSS DATA SEQUENCE VDINEGALLL PHFNSKAIVI LVINEGDANI ELVGIKXXXX XXXXXXXXLE DATA SEQUENCE VQRYRAELSE DDVFVIPAAY PFVVNATSNL NFLAFGINAE NNQRNFLAGE DATA SEQUENCE KDNVVRQIER QVQELAFPGS AQDVERLLKK QRESYFVDA 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.382 176.300 0.137 0.000 0.893 4 R CA 0.000 56.136 56.100 0.061 0.000 0.921 4 R CB 0.000 30.328 30.300 0.046 0.000 0.687 5 E N 1.419 121.682 120.200 0.104 0.000 2.277 5 E HA 0.137 4.486 4.350 -0.002 0.000 0.274 5 E C -0.569 176.115 176.600 0.140 0.000 1.022 5 E CA -0.458 56.006 56.400 0.106 0.000 0.853 5 E CB 0.775 30.515 29.700 0.067 0.000 1.086 5 E HN 0.353 nan 8.360 nan 0.000 0.397 6 D N 3.316 123.795 120.400 0.132 0.000 3.757 6 D HA -0.144 4.495 4.640 -0.002 0.000 0.272 6 D C 0.473 176.947 176.300 0.290 0.000 1.541 6 D CA 1.179 55.311 54.000 0.219 0.000 1.161 6 D CB -0.023 40.767 40.800 -0.017 0.000 1.224 6 D HN 0.713 nan 8.370 nan 0.000 0.658 7 E N 1.746 122.097 120.200 0.251 0.000 1.160 7 E HA -0.184 4.165 4.350 -0.002 0.000 0.206 7 E C 0.073 176.704 176.600 0.052 0.000 0.973 7 E CA 0.161 56.633 56.400 0.120 0.000 0.950 7 E CB -1.269 28.489 29.700 0.098 0.000 4.871 7 E HN 0.396 nan 8.360 nan 0.000 0.589 8 N N 0.555 119.303 118.700 0.079 0.000 2.236 8 N HA 0.110 4.849 4.740 -0.002 0.000 0.196 8 N C -0.137 175.429 175.510 0.092 0.000 1.114 8 N CA -0.072 53.012 53.050 0.057 0.000 0.859 8 N CB 0.213 38.737 38.487 0.062 0.000 0.982 8 N HN 0.114 nan 8.380 nan 0.000 0.493 9 N N 1.661 120.439 118.700 0.131 0.000 2.469 9 N HA 0.150 4.889 4.740 -0.002 0.000 0.239 9 N C -1.715 173.740 175.510 -0.091 0.000 1.053 9 N CA -1.934 51.229 53.050 0.188 0.000 0.937 9 N CB 1.119 39.802 38.487 0.326 0.000 1.163 9 N HN 0.105 nan 8.380 nan 0.000 0.509 10 P HA -0.147 nan 4.420 nan 0.000 0.223 10 P C 0.139 176.930 177.300 -0.848 0.000 1.144 10 P CA 1.107 63.822 63.100 -0.643 0.000 0.783 10 P CB -0.009 31.230 31.700 -0.768 0.000 0.771 11 F N -2.246 117.421 119.950 -0.472 0.000 2.727 11 F HA 0.204 4.730 4.527 -0.001 0.000 0.302 11 F C 1.220 176.601 175.800 -0.698 0.000 1.097 11 F CA -0.565 57.062 58.000 -0.622 0.000 1.330 11 F CB -0.574 37.870 39.000 -0.926 0.000 1.084 11 F HN -0.122 nan 8.300 nan 0.000 0.578 12 Y N 0.246 120.258 120.300 -0.480 0.000 2.330 12 Y HA 0.493 5.042 4.550 -0.002 0.000 0.336 12 Y C -1.224 174.469 175.900 -0.345 0.000 1.036 12 Y CA -1.252 56.778 58.100 -0.117 0.000 1.125 12 Y CB 0.612 39.157 38.460 0.140 0.000 1.194 12 Y HN -0.127 nan 8.280 nan 0.000 0.469 13 F N 6.492 126.263 119.950 -0.298 0.000 2.552 13 F HA 0.380 4.906 4.527 -0.002 0.000 0.369 13 F C -0.010 175.474 175.800 -0.525 0.000 1.112 13 F CA -0.787 56.958 58.000 -0.425 0.000 1.129 13 F CB 0.913 39.783 39.000 -0.217 0.000 1.360 13 F HN 0.436 nan 8.300 nan 0.000 0.473 14 R N 1.447 121.511 120.500 -0.726 0.000 2.370 14 R HA 0.109 4.448 4.340 -0.002 0.000 0.309 14 R C 1.245 177.566 176.300 0.035 0.000 1.059 14 R CA 0.496 56.408 56.100 -0.314 0.000 0.981 14 R CB 0.919 31.068 30.300 -0.250 0.000 0.972 14 R HN 0.775 nan 8.270 nan 0.000 0.437 15 S N 2.253 118.100 115.700 0.245 0.000 2.387 15 S HA -0.258 4.211 4.470 -0.002 0.000 0.230 15 S C 1.870 176.649 174.600 0.297 0.000 1.035 15 S CA 1.522 59.997 58.200 0.460 0.000 1.014 15 S CB -0.505 62.886 63.200 0.318 0.000 0.836 15 S HN 0.813 nan 8.310 nan 0.000 0.466 16 S N 3.195 118.988 115.700 0.155 0.000 2.462 16 S HA -0.169 4.300 4.470 -0.002 0.000 0.243 16 S C 1.154 175.804 174.600 0.083 0.000 1.003 16 S CA 1.261 59.520 58.200 0.099 0.000 0.970 16 S CB -0.710 62.534 63.200 0.074 0.000 0.762 16 S HN 0.862 nan 8.310 nan 0.000 0.510 17 N N -1.092 117.653 118.700 0.075 0.000 2.286 17 N HA 0.204 4.943 4.740 -0.002 0.000 0.245 17 N C -0.122 175.387 175.510 -0.002 0.000 1.363 17 N CA 0.042 53.109 53.050 0.030 0.000 0.822 17 N CB -0.130 38.352 38.487 -0.008 0.000 1.345 17 N HN 0.223 nan 8.380 nan 0.000 0.494 18 S N -0.675 115.035 115.700 0.016 0.000 2.578 18 S HA 0.402 4.871 4.470 -0.002 0.000 0.228 18 S C -0.420 173.998 174.600 -0.303 0.000 1.022 18 S CA -0.313 57.802 58.200 -0.143 0.000 0.967 18 S CB 0.358 63.443 63.200 -0.193 0.000 0.914 18 S HN 0.216 nan 8.310 nan 0.000 0.515 19 F N 1.936 121.876 119.950 -0.017 0.000 2.470 19 F HA 0.629 5.156 4.527 -0.002 0.000 0.329 19 F C 0.373 176.153 175.800 -0.033 0.000 1.072 19 F CA -0.915 57.066 58.000 -0.032 0.000 0.989 19 F CB 0.871 39.853 39.000 -0.030 0.000 1.193 19 F HN -0.140 nan 8.300 nan 0.000 0.481 20 Q N 1.763 121.658 119.800 0.157 0.000 2.341 20 Q HA 0.273 4.612 4.340 -0.002 0.000 0.268 20 Q C -0.994 175.050 176.000 0.073 0.000 1.013 20 Q CA -0.479 55.367 55.803 0.072 0.000 0.798 20 Q CB 1.857 30.607 28.738 0.021 0.000 1.253 20 Q HN 0.726 nan 8.270 nan 0.000 0.457 21 T N 5.254 119.831 114.554 0.038 0.000 2.853 21 T HA 0.064 4.413 4.350 -0.002 0.000 0.298 21 T C 1.282 175.992 174.700 0.017 0.000 0.978 21 T CA -0.111 61.995 62.100 0.010 0.000 1.152 21 T CB 0.409 69.254 68.868 -0.038 0.000 0.914 21 T HN 0.404 nan 8.240 nan 0.000 0.539 22 L N 3.060 124.316 121.223 0.056 0.000 2.168 22 L HA 0.451 4.790 4.340 -0.002 0.000 0.203 22 L C 0.238 177.192 176.870 0.141 0.000 1.078 22 L CA 1.282 56.178 54.840 0.094 0.000 0.780 22 L CB -0.316 41.831 42.059 0.147 0.000 0.939 22 L HN 0.697 nan 8.230 nan 0.000 0.451 23 F N -0.968 118.968 119.950 -0.022 0.000 2.654 23 F HA 0.564 5.090 4.527 -0.002 0.000 0.308 23 F C -0.998 174.761 175.800 -0.067 0.000 1.108 23 F CA -0.843 57.124 58.000 -0.055 0.000 0.957 23 F CB 1.422 40.380 39.000 -0.070 0.000 1.309 23 F HN -0.029 nan 8.300 nan 0.000 0.446 24 E N 3.808 123.206 120.200 -1.337 0.000 2.422 24 E HA 0.385 4.734 4.350 -0.002 0.000 0.289 24 E C -2.092 173.996 176.600 -0.852 0.000 0.985 24 E CA -0.599 55.326 56.400 -0.791 0.000 0.812 24 E CB 1.607 31.090 29.700 -0.361 0.000 1.226 24 E HN 0.845 nan 8.360 nan 0.000 0.419 25 N N 1.352 119.810 118.700 -0.404 0.000 3.449 25 N HA 0.032 4.771 4.740 -0.002 0.000 0.312 25 N C 0.455 175.912 175.510 -0.088 0.000 1.582 25 N CA -0.382 52.540 53.050 -0.213 0.000 0.850 25 N CB -0.030 38.407 38.487 -0.084 0.000 1.822 25 N HN 0.424 nan 8.380 nan 0.000 0.577 26 Q N -0.034 119.738 119.800 -0.045 0.000 2.291 26 Q HA -0.025 4.314 4.340 -0.002 0.000 0.205 26 Q C 0.038 176.032 176.000 -0.010 0.000 0.970 26 Q CA 1.679 57.464 55.803 -0.030 0.000 0.876 26 Q CB -0.874 27.852 28.738 -0.020 0.000 0.935 26 Q HN 0.741 nan 8.270 nan 0.000 0.455 27 N N 0.243 118.958 118.700 0.024 0.000 2.376 27 N HA 0.172 4.911 4.740 -0.002 0.000 0.177 27 N C 0.536 176.056 175.510 0.017 0.000 1.024 27 N CA 0.585 53.659 53.050 0.039 0.000 0.893 27 N CB 0.429 38.964 38.487 0.080 0.000 0.980 27 N HN 0.411 nan 8.380 nan 0.000 0.439 28 G N -0.126 108.683 108.800 0.016 0.000 2.356 28 G HA2 0.403 4.362 3.960 -0.002 0.000 0.294 28 G HA3 0.403 4.362 3.960 -0.002 0.000 0.294 28 G C -1.923 172.931 174.900 -0.077 0.000 1.423 28 G CA -0.836 44.210 45.100 -0.089 0.000 0.806 28 G HN 0.025 nan 8.290 nan 0.000 0.527 29 R N -0.053 120.318 120.500 -0.216 0.000 2.538 29 R HA 0.643 4.982 4.340 -0.002 0.000 0.292 29 R C -1.334 174.844 176.300 -0.204 0.000 1.008 29 R CA -0.763 55.244 56.100 -0.155 0.000 0.896 29 R CB 1.396 31.595 30.300 -0.169 0.000 1.187 29 R HN 0.442 nan 8.270 nan 0.000 0.440 30 I N 4.729 125.280 120.570 -0.032 0.000 2.362 30 I HA 0.458 4.627 4.170 -0.002 0.000 0.289 30 I C -0.059 176.054 176.117 -0.006 0.000 0.994 30 I CA -0.739 60.559 61.300 -0.004 0.000 1.158 30 I CB 1.678 39.788 38.000 0.184 0.000 1.315 30 I HN 0.447 nan 8.210 nan 0.000 0.451 31 R N 5.813 126.275 120.500 -0.063 0.000 2.670 31 R HA 0.598 4.937 4.340 -0.002 0.000 0.289 31 R C -1.365 175.021 176.300 0.144 0.000 0.965 31 R CA -1.021 55.085 56.100 0.010 0.000 0.899 31 R CB 2.795 33.014 30.300 -0.134 0.000 1.173 31 R HN 0.375 nan 8.270 nan 0.000 0.456 32 L N 4.629 125.982 121.223 0.217 0.000 2.305 32 L HA 0.361 4.700 4.340 -0.002 0.000 0.284 32 L C -0.907 176.062 176.870 0.166 0.000 1.013 32 L CA -0.852 54.112 54.840 0.206 0.000 0.819 32 L CB 1.426 43.562 42.059 0.128 0.000 1.227 32 L HN 0.544 nan 8.230 nan 0.000 0.417 33 L N 5.179 126.415 121.223 0.021 0.000 2.426 33 L HA 0.190 4.529 4.340 -0.002 0.000 0.271 33 L C 0.641 177.262 176.870 -0.414 0.000 1.169 33 L CA 0.232 54.767 54.840 -0.510 0.000 0.836 33 L CB 0.830 42.427 42.059 -0.769 0.000 1.112 33 L HN 0.784 nan 8.230 nan 0.000 0.465 34 Q N 3.952 123.508 119.800 -0.406 0.000 2.386 34 Q HA 0.048 4.387 4.340 -0.002 0.000 0.282 34 Q C -0.504 175.282 176.000 -0.357 0.000 1.050 34 Q CA -0.203 55.445 55.803 -0.258 0.000 0.918 34 Q CB 0.205 28.860 28.738 -0.138 0.000 1.266 34 Q HN 0.577 nan 8.270 nan 0.000 0.423 35 R N 1.460 121.827 120.500 -0.222 0.000 2.523 35 R HA -0.078 4.261 4.340 -0.002 0.000 0.281 35 R C 0.422 176.616 176.300 -0.176 0.000 0.969 35 R CA 0.007 55.988 56.100 -0.198 0.000 1.093 35 R CB 0.122 30.382 30.300 -0.068 0.000 0.917 35 R HN 0.618 nan 8.270 nan 0.000 0.408 36 F N 1.847 121.763 119.950 -0.057 0.000 2.102 36 F HA -0.234 4.293 4.527 -0.001 0.000 0.298 36 F C 2.052 177.873 175.800 0.034 0.000 1.105 36 F CA 2.204 60.187 58.000 -0.030 0.000 1.239 36 F CB -0.479 38.479 39.000 -0.070 0.000 0.991 36 F HN 0.695 nan 8.300 nan 0.000 0.474 37 N N -0.267 118.548 118.700 0.190 0.000 2.354 37 N HA -0.098 4.641 4.740 -0.002 0.000 0.179 37 N C 1.468 177.006 175.510 0.046 0.000 1.021 37 N CA 0.673 53.783 53.050 0.100 0.000 0.887 37 N CB -0.388 38.144 38.487 0.075 0.000 0.974 37 N HN 0.162 nan 8.380 nan 0.000 0.437 38 K N 0.115 120.535 120.400 0.033 0.000 2.439 38 K HA -0.039 4.280 4.320 -0.002 0.000 0.197 38 K C 1.967 178.561 176.600 -0.009 0.000 1.041 38 K CA 0.415 56.704 56.287 0.003 0.000 0.970 38 K CB 0.096 32.592 32.500 -0.008 0.000 0.773 38 K HN 0.237 nan 8.250 nan 0.000 0.479 39 R N 0.362 120.870 120.500 0.014 0.000 2.052 39 R HA 0.038 4.377 4.340 -0.002 0.000 0.226 39 R C 0.427 176.676 176.300 -0.085 0.000 1.145 39 R CA 1.301 57.385 56.100 -0.027 0.000 0.952 39 R CB -0.058 30.279 30.300 0.060 0.000 0.847 39 R HN -0.069 nan 8.270 nan 0.000 0.431 40 S N -0.836 114.819 115.700 -0.075 0.000 2.614 40 S HA 0.449 4.918 4.470 -0.002 0.000 0.275 40 S C -2.463 172.092 174.600 -0.076 0.000 1.161 40 S CA -1.699 56.425 58.200 -0.127 0.000 0.969 40 S CB 2.041 65.074 63.200 -0.279 0.000 1.059 40 S HN 0.102 nan 8.310 nan 0.000 0.482 41 P HA -0.082 nan 4.420 nan 0.000 0.223 41 P C 1.141 178.432 177.300 -0.016 0.000 1.144 41 P CA 0.830 63.917 63.100 -0.021 0.000 0.783 41 P CB 0.164 31.855 31.700 -0.015 0.000 0.771 42 Q N -0.704 119.069 119.800 -0.045 0.000 2.291 42 Q HA -0.045 4.294 4.340 -0.002 0.000 0.205 42 Q C 0.755 176.761 176.000 0.009 0.000 0.970 42 Q CA 0.743 56.542 55.803 -0.007 0.000 0.876 42 Q CB -0.283 28.442 28.738 -0.020 0.000 0.935 42 Q HN 0.303 nan 8.270 nan 0.000 0.455 43 L N 0.245 121.463 121.223 -0.008 0.000 3.034 43 L HA 0.193 4.532 4.340 -0.002 0.000 0.245 43 L C 1.259 178.147 176.870 0.029 0.000 1.295 43 L CA -0.185 54.658 54.840 0.005 0.000 1.068 43 L CB 0.076 42.150 42.059 0.026 0.000 1.426 43 L HN 0.148 nan 8.230 nan 0.000 0.531 44 E N 1.024 121.239 120.200 0.026 0.000 2.204 44 E HA -0.180 4.169 4.350 -0.002 0.000 0.195 44 E C 0.981 177.608 176.600 0.046 0.000 0.990 44 E CA 0.815 57.237 56.400 0.037 0.000 0.821 44 E CB 0.313 30.029 29.700 0.027 0.000 0.750 44 E HN 0.545 nan 8.360 nan 0.000 0.477 45 N N 0.182 118.900 118.700 0.031 0.000 2.434 45 N HA 0.016 4.755 4.740 -0.002 0.000 0.196 45 N C 0.708 176.271 175.510 0.087 0.000 1.183 45 N CA 0.342 53.419 53.050 0.045 0.000 0.849 45 N CB 0.409 38.908 38.487 0.021 0.000 0.992 45 N HN 0.267 nan 8.380 nan 0.000 0.460 46 L N 0.053 121.334 121.223 0.097 0.000 2.858 46 L HA 0.190 4.529 4.340 -0.002 0.000 0.251 46 L C 1.987 179.052 176.870 0.326 0.000 1.149 46 L CA -0.046 54.909 54.840 0.193 0.000 0.955 46 L CB 0.271 42.248 42.059 -0.137 0.000 1.289 46 L HN 0.077 nan 8.230 nan 0.000 0.542 47 R N -0.442 120.171 120.500 0.189 0.000 2.185 47 R HA -0.195 4.144 4.340 -0.002 0.000 0.247 47 R C 0.535 176.879 176.300 0.073 0.000 1.159 47 R CA 1.826 58.003 56.100 0.130 0.000 0.988 47 R CB -0.503 29.838 30.300 0.068 0.000 0.871 47 R HN 0.205 nan 8.270 nan 0.000 0.458 48 D N -0.591 119.806 120.400 -0.005 0.000 2.340 48 D HA 0.043 4.682 4.640 -0.002 0.000 0.220 48 D C -0.408 175.658 176.300 -0.390 0.000 1.039 48 D CA 0.611 54.474 54.000 -0.229 0.000 0.866 48 D CB 0.043 40.610 40.800 -0.389 0.000 0.913 48 D HN 0.241 nan 8.370 nan 0.000 0.523 49 Y N -0.042 120.308 120.300 0.083 0.000 2.487 49 Y HA 0.559 5.108 4.550 -0.002 0.000 0.337 49 Y C 0.798 176.783 175.900 0.142 0.000 1.076 49 Y CA -0.807 57.356 58.100 0.105 0.000 1.115 49 Y CB 1.533 40.058 38.460 0.108 0.000 1.235 49 Y HN -0.457 nan 8.280 nan 0.000 0.468 50 R N 1.962 122.606 120.500 0.240 0.000 2.566 50 R HA 0.414 4.753 4.340 -0.002 0.000 0.271 50 R C -1.816 174.536 176.300 0.085 0.000 1.071 50 R CA -0.753 55.394 56.100 0.078 0.000 0.915 50 R CB 2.428 32.811 30.300 0.138 0.000 1.228 50 R HN 0.565 nan 8.270 nan 0.000 0.449 51 I N 3.113 123.660 120.570 -0.038 0.000 2.353 51 I HA 0.354 4.523 4.170 -0.002 0.000 0.293 51 I C 0.067 176.269 176.117 0.142 0.000 0.992 51 I CA -0.666 60.658 61.300 0.039 0.000 1.268 51 I CB 1.767 39.778 38.000 0.018 0.000 1.387 51 I HN 0.193 nan 8.210 nan 0.000 0.478 52 V N 6.579 126.598 119.914 0.174 0.000 2.604 52 V HA 0.404 4.523 4.120 -0.002 0.000 0.305 52 V C -0.082 175.972 176.094 -0.066 0.000 1.043 52 V CA -0.787 61.574 62.300 0.101 0.000 0.888 52 V CB 2.111 33.989 31.823 0.092 0.000 0.995 52 V HN 0.672 nan 8.190 nan 0.000 0.429 53 Q N 3.220 122.947 119.800 -0.121 0.000 2.316 53 Q HA 0.523 4.862 4.340 -0.002 0.000 0.264 53 Q C -2.106 173.732 176.000 -0.270 0.000 0.987 53 Q CA -0.558 55.128 55.803 -0.196 0.000 0.852 53 Q CB 2.031 30.607 28.738 -0.271 0.000 1.287 53 Q HN 0.701 nan 8.270 nan 0.000 0.448 54 F N 3.486 123.184 119.950 -0.420 0.000 2.460 54 F HA 0.380 4.906 4.527 -0.002 0.000 0.341 54 F C -1.114 174.624 175.800 -0.103 0.000 1.130 54 F CA -0.341 57.459 58.000 -0.333 0.000 0.962 54 F CB 1.543 40.265 39.000 -0.463 0.000 1.171 54 F HN 0.477 nan 8.300 nan 0.000 0.436 55 Q N 4.207 123.577 119.800 -0.716 0.000 2.340 55 Q HA 0.601 4.940 4.340 -0.002 0.000 0.268 55 Q C -1.126 174.484 176.000 -0.651 0.000 1.031 55 Q CA -0.996 54.529 55.803 -0.463 0.000 0.804 55 Q CB 2.328 30.909 28.738 -0.262 0.000 1.286 55 Q HN 0.704 nan 8.270 nan 0.000 0.448 56 S N 1.358 116.869 115.700 -0.315 0.000 2.569 56 S HA 0.582 5.051 4.470 -0.002 0.000 0.280 56 S C -0.666 173.926 174.600 -0.014 0.000 1.111 56 S CA -1.130 56.975 58.200 -0.159 0.000 0.887 56 S CB 1.904 65.140 63.200 0.060 0.000 1.095 56 S HN 0.284 nan 8.310 nan 0.000 0.476 57 K N 1.404 121.805 120.400 0.002 0.000 2.138 57 K HA 0.447 4.766 4.320 -0.002 0.000 0.251 57 K C -2.558 174.069 176.600 0.044 0.000 1.015 57 K CA -2.157 54.140 56.287 0.017 0.000 0.917 57 K CB 0.206 32.708 32.500 0.004 0.000 1.021 57 K HN 0.513 nan 8.250 nan 0.000 0.485 58 P HA -0.016 nan 4.420 nan 0.000 0.268 58 P C -0.966 176.349 177.300 0.025 0.000 1.205 58 P CA 0.178 63.303 63.100 0.041 0.000 0.771 58 P CB -0.036 31.661 31.700 -0.005 0.000 0.858 59 N N -0.966 117.758 118.700 0.041 0.000 2.699 59 N HA -0.127 4.612 4.740 -0.002 0.000 0.257 59 N C -0.298 175.238 175.510 0.044 0.000 1.077 59 N CA 1.258 54.328 53.050 0.033 0.000 0.702 59 N CB -1.738 36.756 38.487 0.011 0.000 0.886 59 N HN 0.720 nan 8.380 nan 0.000 0.549 60 T N -2.450 112.147 114.554 0.071 0.000 2.841 60 T HA 0.804 5.153 4.350 -0.002 0.000 0.296 60 T C -0.626 174.148 174.700 0.123 0.000 1.166 60 T CA -0.958 61.195 62.100 0.088 0.000 1.007 60 T CB 2.679 71.606 68.868 0.099 0.000 1.253 60 T HN 0.286 nan 8.240 nan 0.000 0.511 61 I N 0.623 121.272 120.570 0.132 0.000 2.692 61 I HA 0.490 4.659 4.170 -0.002 0.000 0.293 61 I C -1.606 174.617 176.117 0.177 0.000 1.200 61 I CA -1.426 59.971 61.300 0.161 0.000 1.036 61 I CB 1.869 39.937 38.000 0.113 0.000 1.258 61 I HN 0.774 nan 8.210 nan 0.000 0.421 62 L N 7.903 129.272 121.223 0.243 0.000 2.278 62 L HA 0.399 4.738 4.340 -0.002 0.000 0.287 62 L C -0.306 176.691 176.870 0.212 0.000 1.072 62 L CA -0.544 54.444 54.840 0.246 0.000 0.819 62 L CB 0.840 43.075 42.059 0.293 0.000 1.176 62 L HN 0.626 nan 8.230 nan 0.000 0.435 63 L N 6.398 127.720 121.223 0.164 0.000 2.492 63 L HA 0.082 4.421 4.340 -0.002 0.000 0.280 63 L C -1.888 175.139 176.870 0.262 0.000 1.240 63 L CA -1.541 53.396 54.840 0.162 0.000 0.831 63 L CB -0.132 41.995 42.059 0.114 0.000 1.100 63 L HN 0.461 nan 8.230 nan 0.000 0.505 64 P HA -0.005 nan 4.420 nan 0.000 0.261 64 P C -1.016 176.402 177.300 0.197 0.000 1.183 64 P CA 0.741 63.950 63.100 0.182 0.000 0.761 64 P CB 0.249 32.022 31.700 0.121 0.000 0.785 65 H N 0.919 119.881 119.070 -0.180 0.000 2.969 65 H HA 0.367 4.922 4.556 -0.002 0.000 0.304 65 H C -1.574 173.673 175.328 -0.135 0.000 1.400 65 H CA -0.732 55.167 56.048 -0.247 0.000 1.182 65 H CB 1.007 30.167 29.762 -1.004 0.000 1.865 65 H HN 0.589 nan 8.280 nan 0.000 0.512 66 H N 0.933 119.921 119.070 -0.136 0.000 2.907 66 H HA 0.891 5.446 4.556 -0.002 0.000 0.361 66 H C -1.586 173.842 175.328 0.165 0.000 1.194 66 H CA -0.570 55.444 56.048 -0.056 0.000 1.152 66 H CB 2.100 31.842 29.762 -0.032 0.000 1.867 66 H HN 0.908 nan 8.280 nan 0.000 0.561 67 A N 1.066 124.035 122.820 0.248 0.000 2.539 67 A HA 0.284 4.603 4.320 -0.002 0.000 0.296 67 A C -0.883 176.801 177.584 0.167 0.000 1.073 67 A CA -0.447 51.784 52.037 0.324 0.000 0.700 67 A CB 1.346 20.710 19.000 0.607 0.000 1.296 67 A HN 0.803 nan 8.150 nan 0.000 0.405 68 D N 0.577 121.088 120.400 0.186 0.000 3.032 68 D HA 0.471 5.110 4.640 -0.002 0.000 0.241 68 D C 0.003 176.266 176.300 -0.061 0.000 1.196 68 D CA 0.585 54.616 54.000 0.053 0.000 0.927 68 D CB -0.078 40.783 40.800 0.101 0.000 1.129 68 D HN 0.887 nan 8.370 nan 0.000 0.458 69 A N 0.219 122.866 122.820 -0.288 0.000 2.547 69 A HA 0.420 4.739 4.320 -0.002 0.000 0.297 69 A C -1.336 175.743 177.584 -0.841 0.000 1.056 69 A CA -0.995 50.667 52.037 -0.626 0.000 0.688 69 A CB 1.528 19.898 19.000 -1.051 0.000 1.282 69 A HN 0.060 nan 8.150 nan 0.000 0.400 70 D N 0.384 120.421 120.400 -0.605 0.000 2.350 70 D HA 0.564 5.203 4.640 -0.002 0.000 0.249 70 D C -1.095 174.865 176.300 -0.565 0.000 1.119 70 D CA 0.918 54.660 54.000 -0.431 0.000 0.886 70 D CB 0.185 40.846 40.800 -0.231 0.000 1.195 70 D HN 0.264 nan 8.370 nan 0.000 0.437 71 F N 2.709 122.576 119.950 -0.138 0.000 2.518 71 F HA 0.314 4.840 4.527 -0.002 0.000 0.323 71 F C -0.415 175.331 175.800 -0.089 0.000 1.129 71 F CA -1.298 56.620 58.000 -0.136 0.000 0.920 71 F CB 1.497 40.325 39.000 -0.285 0.000 1.160 71 F HN 0.118 nan 8.300 nan 0.000 0.440 72 L N 5.674 127.051 121.223 0.256 0.000 2.283 72 L HA 0.535 4.874 4.340 -0.002 0.000 0.281 72 L C -1.183 175.870 176.870 0.305 0.000 1.033 72 L CA -0.510 54.481 54.840 0.252 0.000 0.848 72 L CB 0.250 42.522 42.059 0.354 0.000 1.226 72 L HN 0.453 nan 8.230 nan 0.000 0.429 73 L N 5.034 126.318 121.223 0.102 0.000 2.418 73 L HA 0.460 4.799 4.340 -0.002 0.000 0.265 73 L C -0.687 176.329 176.870 0.243 0.000 1.143 73 L CA 0.517 55.423 54.840 0.109 0.000 0.809 73 L CB 1.009 42.914 42.059 -0.257 0.000 1.124 73 L HN 0.582 nan 8.230 nan 0.000 0.456 74 F N 1.980 122.058 119.950 0.212 0.000 2.607 74 F HA 0.482 5.008 4.527 -0.001 0.000 0.322 74 F C -0.908 174.972 175.800 0.133 0.000 1.176 74 F CA -0.824 57.243 58.000 0.111 0.000 0.977 74 F CB 1.397 40.468 39.000 0.118 0.000 1.242 74 F HN 0.022 nan 8.300 nan 0.000 0.465 75 V N 8.142 127.790 119.914 -0.443 0.000 2.372 75 V HA 0.127 4.246 4.120 -0.002 0.000 0.261 75 V C 1.062 177.104 176.094 -0.087 0.000 1.055 75 V CA -0.027 62.174 62.300 -0.164 0.000 0.930 75 V CB 0.742 32.445 31.823 -0.201 0.000 1.031 75 V HN 0.888 nan 8.190 nan 0.000 0.479 76 L N 3.406 124.762 121.223 0.222 0.000 2.044 76 L HA 0.043 4.382 4.340 -0.002 0.000 0.205 76 L C 1.086 178.042 176.870 0.143 0.000 1.075 76 L CA 1.280 56.288 54.840 0.279 0.000 0.747 76 L CB -0.095 42.121 42.059 0.263 0.000 0.903 76 L HN 0.843 nan 8.230 nan 0.000 0.435 77 S N -2.133 113.636 115.700 0.115 0.000 2.588 77 S HA 0.712 5.181 4.470 -0.002 0.000 0.269 77 S C -0.303 174.363 174.600 0.109 0.000 1.157 77 S CA -0.260 57.997 58.200 0.095 0.000 0.824 77 S CB 1.917 65.173 63.200 0.093 0.000 1.126 77 S HN 0.528 nan 8.310 nan 0.000 0.464 78 G N 0.757 109.637 108.800 0.132 0.000 2.698 78 G HA2 0.091 4.050 3.960 -0.002 0.000 0.225 78 G HA3 0.091 4.050 3.960 -0.002 0.000 0.225 78 G C -0.832 174.162 174.900 0.157 0.000 1.345 78 G CA -0.258 44.966 45.100 0.206 0.000 0.871 78 G HN 0.943 nan 8.290 nan 0.000 0.540 79 R N -0.486 120.053 120.500 0.065 0.000 2.807 79 R HA 0.787 5.126 4.340 -0.002 0.000 0.276 79 R C -0.183 176.002 176.300 -0.191 0.000 0.979 79 R CA -0.009 55.980 56.100 -0.184 0.000 0.928 79 R CB 1.724 31.729 30.300 -0.492 0.000 1.191 79 R HN 1.927 nan 8.270 nan 0.000 0.471 80 A N 3.577 126.271 122.820 -0.209 0.000 2.549 80 A HA 0.590 4.909 4.320 -0.002 0.000 0.297 80 A C -1.308 176.192 177.584 -0.140 0.000 1.061 80 A CA -0.702 51.262 52.037 -0.122 0.000 0.690 80 A CB 1.339 20.309 19.000 -0.049 0.000 1.287 80 A HN 0.650 nan 8.150 nan 0.000 0.402 81 I N 2.283 122.804 120.570 -0.081 0.000 2.405 81 I HA 0.281 4.450 4.170 -0.002 0.000 0.280 81 I C -0.878 175.202 176.117 -0.061 0.000 1.027 81 I CA -0.516 60.742 61.300 -0.071 0.000 1.161 81 I CB 1.408 39.379 38.000 -0.049 0.000 1.300 81 I HN 0.564 nan 8.210 nan 0.000 0.463 82 L N 6.846 128.028 121.223 -0.069 0.000 2.275 82 L HA 0.574 4.913 4.340 -0.002 0.000 0.288 82 L C 0.042 176.836 176.870 -0.126 0.000 1.046 82 L CA 0.385 55.170 54.840 -0.091 0.000 0.805 82 L CB 1.542 43.542 42.059 -0.099 0.000 1.193 82 L HN 0.553 nan 8.230 nan 0.000 0.426 83 T N 6.139 120.515 114.554 -0.297 0.000 2.847 83 T HA 0.518 4.867 4.350 -0.002 0.000 0.291 83 T C -0.624 173.874 174.700 -0.337 0.000 0.998 83 T CA -0.581 61.279 62.100 -0.400 0.000 0.967 83 T CB 0.279 68.788 68.868 -0.597 0.000 0.954 83 T HN 0.554 nan 8.240 nan 0.000 0.441 84 L N 5.145 126.279 121.223 -0.149 0.000 2.260 84 L HA 0.553 4.892 4.340 -0.002 0.000 0.289 84 L C 0.284 177.126 176.870 -0.047 0.000 1.057 84 L CA -1.079 53.730 54.840 -0.052 0.000 0.811 84 L CB 1.451 43.526 42.059 0.025 0.000 1.184 84 L HN 0.476 nan 8.230 nan 0.000 0.429 85 V N 5.599 125.513 119.914 -0.001 0.000 2.318 85 V HA 0.330 4.449 4.120 -0.002 0.000 0.271 85 V C 0.179 176.295 176.094 0.036 0.000 1.030 85 V CA -0.456 61.866 62.300 0.037 0.000 0.844 85 V CB 0.743 32.638 31.823 0.119 0.000 1.015 85 V HN 0.751 nan 8.190 nan 0.000 0.460 86 N N 4.557 123.268 118.700 0.018 0.000 2.364 86 N HA 0.131 4.870 4.740 -0.002 0.000 0.264 86 N C 1.125 176.643 175.510 0.012 0.000 1.263 86 N CA 0.359 53.415 53.050 0.009 0.000 0.959 86 N CB 0.549 39.038 38.487 0.003 0.000 1.204 86 N HN 0.877 nan 8.380 nan 0.000 0.550 87 N N -0.657 118.044 118.700 0.001 0.000 2.396 87 N HA -0.151 4.588 4.740 -0.002 0.000 0.180 87 N C -0.131 175.384 175.510 0.007 0.000 1.028 87 N CA 0.901 53.952 53.050 0.003 0.000 0.893 87 N CB 0.008 38.489 38.487 -0.010 0.000 0.967 87 N HN 0.480 nan 8.380 nan 0.000 0.440 88 D N -0.812 119.591 120.400 0.005 0.000 2.520 88 D HA 0.061 4.700 4.640 -0.002 0.000 0.223 88 D C -0.228 176.075 176.300 0.006 0.000 1.186 88 D CA -0.249 53.754 54.000 0.005 0.000 0.821 88 D CB 0.102 40.902 40.800 0.001 0.000 1.072 88 D HN 0.421 nan 8.370 nan 0.000 0.518 89 D N -0.809 119.595 120.400 0.007 0.000 3.182 89 D HA 0.317 4.956 4.640 -0.002 0.000 0.352 89 D C -1.080 175.221 176.300 0.000 0.000 1.421 89 D CA -0.651 53.351 54.000 0.002 0.000 0.912 89 D CB 1.316 42.113 40.800 -0.005 0.000 1.461 89 D HN 0.009 nan 8.370 nan 0.000 0.548 90 R N -0.239 120.250 120.500 -0.018 0.000 2.566 90 R HA 0.428 4.767 4.340 -0.002 0.000 0.271 90 R C -1.979 174.261 176.300 -0.100 0.000 1.071 90 R CA -0.539 55.538 56.100 -0.038 0.000 0.915 90 R CB 1.648 31.942 30.300 -0.010 0.000 1.228 90 R HN 0.424 nan 8.270 nan 0.000 0.449 91 D N 1.891 122.192 120.400 -0.165 0.000 2.593 91 D HA 0.293 4.932 4.640 -0.002 0.000 0.251 91 D C -1.007 174.951 176.300 -0.570 0.000 1.140 91 D CA -0.308 53.483 54.000 -0.349 0.000 0.855 91 D CB 2.426 43.052 40.800 -0.289 0.000 1.267 91 D HN 0.347 nan 8.370 nan 0.000 0.532 92 S N 1.364 116.688 115.700 -0.628 0.000 2.549 92 S HA 0.611 5.080 4.470 -0.002 0.000 0.297 92 S C -0.984 173.155 174.600 -0.767 0.000 1.115 92 S CA -0.564 57.309 58.200 -0.545 0.000 1.059 92 S CB 0.995 64.031 63.200 -0.273 0.000 1.046 92 S HN 0.271 nan 8.310 nan 0.000 0.506 93 Y N 0.997 121.230 120.300 -0.112 0.000 2.457 93 Y HA 0.367 4.916 4.550 -0.001 0.000 0.343 93 Y C 0.188 176.015 175.900 -0.121 0.000 0.994 93 Y CA -0.940 57.098 58.100 -0.103 0.000 1.031 93 Y CB 1.307 39.696 38.460 -0.118 0.000 1.246 93 Y HN 0.636 nan 8.280 nan 0.000 0.449 94 N N 4.005 122.737 118.700 0.053 0.000 2.500 94 N HA 0.405 5.144 4.740 -0.002 0.000 0.236 94 N C -1.525 173.882 175.510 -0.173 0.000 1.022 94 N CA -0.216 52.784 53.050 -0.083 0.000 0.935 94 N CB 0.459 38.929 38.487 -0.029 0.000 1.147 94 N HN 0.551 nan 8.380 nan 0.000 0.512 95 L N 4.165 125.239 121.223 -0.249 0.000 2.275 95 L HA 0.379 4.718 4.340 -0.002 0.000 0.288 95 L C 0.379 177.000 176.870 -0.415 0.000 1.046 95 L CA -0.653 54.032 54.840 -0.259 0.000 0.805 95 L CB 0.850 42.793 42.059 -0.194 0.000 1.193 95 L HN 0.466 nan 8.230 nan 0.000 0.426 96 H N 2.202 121.204 119.070 -0.114 0.000 2.693 96 H HA 0.393 4.948 4.556 -0.002 0.000 0.348 96 H C -2.307 172.929 175.328 -0.152 0.000 1.222 96 H CA -2.229 53.763 56.048 -0.094 0.000 1.270 96 H CB 1.569 31.288 29.762 -0.071 0.000 1.798 96 H HN 0.270 nan 8.280 nan 0.000 0.592 97 P HA 0.018 nan 4.420 nan 0.000 0.264 97 P C 0.788 177.969 177.300 -0.198 0.000 1.193 97 P CA 1.425 64.471 63.100 -0.090 0.000 0.763 97 P CB 0.296 31.990 31.700 -0.011 0.000 0.810 98 G N 1.879 110.429 108.800 -0.417 0.000 2.194 98 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.236 98 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.236 98 G C -0.043 174.481 174.900 -0.628 0.000 0.987 98 G CA -0.387 44.437 45.100 -0.461 0.000 0.635 98 G HN 0.482 nan 8.290 nan 0.000 0.520 99 D N 1.222 121.251 120.400 -0.618 0.000 2.302 99 D HA 0.678 5.317 4.640 -0.002 0.000 0.248 99 D C 0.516 176.389 176.300 -0.711 0.000 1.094 99 D CA 1.087 54.765 54.000 -0.536 0.000 0.897 99 D CB 1.532 42.132 40.800 -0.334 0.000 1.200 99 D HN 0.790 nan 8.370 nan 0.000 0.429 100 A N 2.113 124.484 122.820 -0.747 0.000 2.469 100 A HA 0.705 5.024 4.320 -0.002 0.000 0.299 100 A C -0.893 176.244 177.584 -0.745 0.000 1.098 100 A CA -0.575 51.056 52.037 -0.677 0.000 0.737 100 A CB 2.073 20.676 19.000 -0.662 0.000 1.312 100 A HN 0.476 nan 8.150 nan 0.000 0.414 101 Q N 0.194 119.778 119.800 -0.360 0.000 2.403 101 Q HA 0.315 4.653 4.340 -0.002 0.000 0.267 101 Q C -1.301 174.652 176.000 -0.079 0.000 0.991 101 Q CA -0.598 55.077 55.803 -0.214 0.000 0.906 101 Q CB 2.030 30.581 28.738 -0.312 0.000 1.422 101 Q HN 0.850 nan 8.270 nan 0.000 0.400 102 R N 3.798 124.304 120.500 0.010 0.000 2.357 102 R HA 0.476 4.815 4.340 -0.002 0.000 0.296 102 R C -0.910 175.342 176.300 -0.081 0.000 1.052 102 R CA -0.151 55.955 56.100 0.011 0.000 0.988 102 R CB 0.589 30.926 30.300 0.061 0.000 1.025 102 R HN 0.589 nan 8.270 nan 0.000 0.469 103 I N 7.323 127.836 120.570 -0.096 0.000 2.405 103 I HA 0.277 4.446 4.170 -0.002 0.000 0.280 103 I C -2.106 173.958 176.117 -0.088 0.000 1.027 103 I CA -2.555 58.657 61.300 -0.147 0.000 1.161 103 I CB 1.809 39.642 38.000 -0.278 0.000 1.300 103 I HN 0.428 nan 8.210 nan 0.000 0.463 104 P HA -0.069 nan 4.420 nan 0.000 0.267 104 P C -0.052 177.197 177.300 -0.084 0.000 1.195 104 P CA 0.043 63.099 63.100 -0.074 0.000 0.773 104 P CB 0.560 32.225 31.700 -0.057 0.000 0.837 105 A N 2.815 125.566 122.820 -0.114 0.000 2.507 105 A HA 0.403 4.722 4.320 -0.002 0.000 0.235 105 A C 1.558 179.103 177.584 -0.065 0.000 1.070 105 A CA 0.575 52.535 52.037 -0.128 0.000 0.768 105 A CB -1.304 17.606 19.000 -0.150 0.000 1.011 105 A HN 0.904 nan 8.150 nan 0.000 0.502 106 G N 0.999 109.794 108.800 -0.007 0.000 2.187 106 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.261 106 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.261 106 G C 0.349 175.213 174.900 -0.060 0.000 1.000 106 G CA 0.755 45.847 45.100 -0.014 0.000 0.718 106 G HN 1.216 nan 8.290 nan 0.000 0.519 107 T N 1.768 116.338 114.554 0.027 0.000 2.743 107 T HA 0.499 4.848 4.350 -0.002 0.000 0.293 107 T C 0.698 175.478 174.700 0.133 0.000 0.945 107 T CA 0.229 62.346 62.100 0.028 0.000 1.030 107 T CB 1.176 70.043 68.868 -0.001 0.000 0.912 107 T HN 0.237 nan 8.240 nan 0.000 0.483 108 T N 5.021 119.629 114.554 0.090 0.000 2.888 108 T HA 0.384 4.733 4.350 -0.002 0.000 0.301 108 T C -0.438 174.361 174.700 0.164 0.000 1.001 108 T CA 0.098 62.276 62.100 0.130 0.000 1.147 108 T CB -0.230 68.713 68.868 0.125 0.000 0.931 108 T HN 0.658 nan 8.240 nan 0.000 0.541 109 Y N 0.783 121.043 120.300 -0.067 0.000 2.689 109 Y HA 0.663 5.212 4.550 -0.002 0.000 0.333 109 Y C -1.788 174.133 175.900 0.036 0.000 1.208 109 Y CA -2.143 55.885 58.100 -0.119 0.000 1.055 109 Y CB 1.108 39.421 38.460 -0.245 0.000 1.304 109 Y HN 0.692 nan 8.280 nan 0.000 0.455 110 Y N 0.745 121.050 120.300 0.009 0.000 2.571 110 Y HA 0.796 5.345 4.550 -0.002 0.000 0.341 110 Y C -2.326 173.638 175.900 0.106 0.000 1.076 110 Y CA -1.666 56.421 58.100 -0.021 0.000 1.029 110 Y CB 1.730 40.199 38.460 0.013 0.000 1.308 110 Y HN 0.827 nan 8.280 nan 0.000 0.461 111 L N 2.951 124.315 121.223 0.234 0.000 2.381 111 L HA 0.811 5.150 4.340 -0.002 0.000 0.274 111 L C -1.554 175.422 176.870 0.175 0.000 0.988 111 L CA -0.714 54.207 54.840 0.134 0.000 0.824 111 L CB 1.896 43.979 42.059 0.040 0.000 1.263 111 L HN 0.704 nan 8.230 nan 0.000 0.410 112 V N 4.134 124.128 119.914 0.133 0.000 2.547 112 V HA 0.498 4.617 4.120 -0.002 0.000 0.299 112 V C -0.301 175.848 176.094 0.091 0.000 1.040 112 V CA -0.753 61.624 62.300 0.128 0.000 0.913 112 V CB 1.792 33.680 31.823 0.107 0.000 0.992 112 V HN 0.776 nan 8.190 nan 0.000 0.449 113 N N 6.274 125.038 118.700 0.107 0.000 2.546 113 N HA 0.343 5.082 4.740 -0.002 0.000 0.238 113 N C -1.592 173.929 175.510 0.019 0.000 0.984 113 N CA -2.166 50.928 53.050 0.074 0.000 0.935 113 N CB 1.917 40.482 38.487 0.130 0.000 1.122 113 N HN 0.317 nan 8.380 nan 0.000 0.510 114 P HA -0.020 nan 4.420 nan 0.000 0.241 114 P C -0.104 177.175 177.300 -0.034 0.000 1.191 114 P CA 0.505 63.562 63.100 -0.071 0.000 0.771 114 P CB 0.270 31.896 31.700 -0.124 0.000 0.929 115 H N 0.768 119.858 119.070 0.034 0.000 2.671 115 H HA 0.104 4.659 4.556 -0.002 0.000 0.372 115 H C 0.951 176.281 175.328 0.004 0.000 1.227 115 H CA 0.157 56.226 56.048 0.035 0.000 1.426 115 H CB 0.608 30.399 29.762 0.048 0.000 1.480 115 H HN -0.019 nan 8.280 nan 0.000 0.611 116 D N -0.274 120.220 120.400 0.157 0.000 2.417 116 D HA 0.021 4.660 4.640 -0.002 0.000 0.207 116 D C 0.756 176.819 176.300 -0.395 0.000 1.075 116 D CA 0.621 54.581 54.000 -0.067 0.000 0.851 116 D CB 0.533 41.334 40.800 0.002 0.000 0.976 116 D HN 0.568 nan 8.370 nan 0.000 0.505 117 H N -1.016 118.079 119.070 0.042 0.000 3.650 117 H HA 0.244 4.799 4.556 -0.002 0.000 0.260 117 H C -0.066 175.260 175.328 -0.004 0.000 1.194 117 H CA -0.190 55.863 56.048 0.007 0.000 1.135 117 H CB 1.382 31.133 29.762 -0.018 0.000 1.612 117 H HN -0.096 nan 8.280 nan 0.000 0.703 118 Q N 0.930 120.775 119.800 0.076 0.000 2.309 118 Q HA 0.349 4.688 4.340 -0.002 0.000 0.264 118 Q C -0.798 175.276 176.000 0.124 0.000 1.008 118 Q CA -0.725 55.116 55.803 0.063 0.000 0.853 118 Q CB 1.569 30.285 28.738 -0.038 0.000 1.314 118 Q HN 0.353 nan 8.270 nan 0.000 0.448 119 N N 1.413 120.169 118.700 0.093 0.000 2.483 119 N HA 0.252 4.991 4.740 -0.002 0.000 0.269 119 N C -1.130 174.454 175.510 0.123 0.000 1.209 119 N CA -0.469 52.634 53.050 0.087 0.000 0.969 119 N CB 0.702 39.216 38.487 0.044 0.000 1.173 119 N HN 0.301 nan 8.380 nan 0.000 0.475 120 L N 1.647 122.944 121.223 0.123 0.000 2.280 120 L HA 0.371 4.710 4.340 -0.002 0.000 0.287 120 L C -0.944 176.026 176.870 0.167 0.000 1.023 120 L CA -0.157 54.784 54.840 0.169 0.000 0.819 120 L CB 0.418 42.615 42.059 0.230 0.000 1.212 120 L HN 0.363 nan 8.230 nan 0.000 0.420 121 K N 6.617 127.115 120.400 0.163 0.000 2.323 121 K HA 0.698 5.017 4.320 -0.002 0.000 0.259 121 K C -1.098 175.638 176.600 0.226 0.000 0.947 121 K CA -0.511 55.870 56.287 0.157 0.000 0.819 121 K CB 2.027 34.590 32.500 0.106 0.000 1.109 121 K HN 0.638 nan 8.250 nan 0.000 0.429 122 M N 2.929 122.692 119.600 0.270 0.000 2.575 122 M HA 0.496 4.975 4.480 -0.002 0.000 0.284 122 M C -1.244 175.208 176.300 0.253 0.000 1.253 122 M CA -1.034 54.468 55.300 0.337 0.000 0.861 122 M CB 2.126 35.027 32.600 0.502 0.000 1.733 122 M HN 0.305 nan 8.290 nan 0.000 0.462 123 I N 2.018 122.830 120.570 0.403 0.000 2.439 123 I HA 0.363 4.532 4.170 -0.002 0.000 0.285 123 I C -1.544 174.933 176.117 0.600 0.000 1.021 123 I CA -0.401 61.123 61.300 0.374 0.000 1.091 123 I CB 1.406 39.675 38.000 0.448 0.000 1.242 123 I HN 0.637 nan 8.210 nan 0.000 0.439 124 W N 6.919 128.364 121.300 0.242 0.000 2.478 124 W HA 0.451 5.110 4.660 -0.002 0.000 0.318 124 W C -0.329 176.269 176.519 0.132 0.000 1.062 124 W CA -1.441 56.017 57.345 0.188 0.000 1.210 124 W CB 1.015 30.493 29.460 0.030 0.000 1.325 124 W HN 0.222 nan 8.180 nan 0.000 0.496 125 L N 3.593 124.984 121.223 0.280 0.000 2.265 125 L HA 0.706 5.045 4.340 -0.002 0.000 0.288 125 L C 0.040 177.050 176.870 0.233 0.000 1.058 125 L CA -0.155 54.680 54.840 -0.008 0.000 0.809 125 L CB 0.562 42.394 42.059 -0.378 0.000 1.179 125 L HN 0.449 nan 8.230 nan 0.000 0.429 126 A N 6.435 129.376 122.820 0.201 0.000 2.317 126 A HA 0.776 5.095 4.320 -0.002 0.000 0.327 126 A C -0.564 176.948 177.584 -0.120 0.000 1.178 126 A CA -0.475 51.558 52.037 -0.006 0.000 0.817 126 A CB 0.523 19.528 19.000 0.008 0.000 1.189 126 A HN 0.703 nan 8.150 nan 0.000 0.489 127 I N 3.207 123.595 120.570 -0.303 0.000 2.623 127 I HA 0.236 4.405 4.170 -0.002 0.000 0.275 127 I C -2.622 173.308 176.117 -0.311 0.000 1.108 127 I CA -1.786 59.330 61.300 -0.306 0.000 1.120 127 I CB 1.693 39.523 38.000 -0.283 0.000 1.249 127 I HN 0.354 nan 8.210 nan 0.000 0.500 128 P HA 0.017 nan 4.420 nan 0.000 0.266 128 P C 0.887 178.118 177.300 -0.116 0.000 1.195 128 P CA 0.063 63.085 63.100 -0.130 0.000 0.768 128 P CB 1.298 33.026 31.700 0.047 0.000 0.838 129 V N 2.356 122.216 119.914 -0.090 0.000 2.599 129 V HA -0.079 4.040 4.120 -0.002 0.000 0.245 129 V C 1.715 177.786 176.094 -0.037 0.000 1.046 129 V CA 1.550 63.805 62.300 -0.074 0.000 1.065 129 V CB -0.642 31.133 31.823 -0.079 0.000 0.703 129 V HN 0.536 nan 8.190 nan 0.000 0.464 130 N N 0.751 119.449 118.700 -0.004 0.000 2.336 130 N HA 0.043 4.782 4.740 -0.002 0.000 0.177 130 N C 0.399 175.914 175.510 0.009 0.000 1.018 130 N CA 0.661 53.716 53.050 0.008 0.000 0.878 130 N CB 0.253 38.760 38.487 0.034 0.000 0.997 130 N HN 0.547 nan 8.380 nan 0.000 0.433 131 K N 1.301 121.711 120.400 0.017 0.000 2.443 131 K HA 0.396 4.715 4.320 -0.002 0.000 0.252 131 K C -2.867 173.735 176.600 0.004 0.000 0.933 131 K CA -1.813 54.480 56.287 0.011 0.000 0.792 131 K CB 2.388 34.901 32.500 0.021 0.000 1.185 131 K HN -0.138 nan 8.250 nan 0.000 0.425 132 P HA -0.069 nan 4.420 nan 0.000 0.263 132 P C 0.609 177.908 177.300 -0.002 0.000 1.195 132 P CA 0.963 64.048 63.100 -0.025 0.000 0.762 132 P CB 0.667 32.351 31.700 -0.027 0.000 0.799 133 G N 3.229 112.029 108.800 0.000 0.000 2.179 133 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.260 133 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.260 133 G C 0.144 175.096 174.900 0.087 0.000 0.977 133 G CA -0.145 44.980 45.100 0.040 0.000 0.641 133 G HN 0.634 nan 8.290 nan 0.000 0.533 134 R N -0.577 119.983 120.500 0.099 0.000 2.574 134 R HA 0.651 4.990 4.340 -0.002 0.000 0.288 134 R C -0.436 175.968 176.300 0.174 0.000 1.004 134 R CA -0.804 55.352 56.100 0.094 0.000 0.895 134 R CB 1.526 31.838 30.300 0.020 0.000 1.191 134 R HN 0.525 nan 8.270 nan 0.000 0.444 135 Y N -1.377 118.959 120.300 0.059 0.000 2.715 135 Y HA 0.640 5.189 4.550 -0.002 0.000 0.331 135 Y C -1.384 174.596 175.900 0.134 0.000 1.197 135 Y CA -1.321 56.835 58.100 0.093 0.000 1.079 135 Y CB 1.610 40.122 38.460 0.086 0.000 1.298 135 Y HN 0.305 nan 8.280 nan 0.000 0.477 136 D N 0.583 121.148 120.400 0.275 0.000 2.671 136 D HA 0.226 4.865 4.640 -0.002 0.000 0.232 136 D C -1.615 174.900 176.300 0.359 0.000 1.114 136 D CA -0.465 53.608 54.000 0.121 0.000 0.858 136 D CB 2.525 43.315 40.800 -0.018 0.000 1.544 136 D HN 0.546 nan 8.370 nan 0.000 0.471 137 D N 0.728 121.235 120.400 0.178 0.000 2.198 137 D HA 0.304 4.943 4.640 -0.002 0.000 0.245 137 D C -0.577 175.723 176.300 0.000 0.000 1.079 137 D CA -0.090 54.071 54.000 0.270 0.000 0.854 137 D CB 1.149 42.131 40.800 0.304 0.000 1.148 137 D HN 0.137 nan 8.370 nan 0.000 0.456 138 F N 2.245 122.099 119.950 -0.161 0.000 2.359 138 F HA 0.312 4.838 4.527 -0.002 0.000 0.369 138 F C -0.042 175.863 175.800 0.176 0.000 1.084 138 F CA -0.829 57.108 58.000 -0.105 0.000 1.096 138 F CB 0.301 38.847 39.000 -0.756 0.000 1.335 138 F HN 0.122 nan 8.300 nan 0.000 0.457 139 F N 3.435 123.633 119.950 0.413 0.000 2.420 139 F HA 0.237 4.763 4.527 -0.002 0.000 0.352 139 F C 1.345 177.301 175.800 0.260 0.000 1.108 139 F CA -0.189 57.999 58.000 0.314 0.000 1.162 139 F CB 1.066 40.109 39.000 0.071 0.000 1.118 139 F HN 0.443 nan 8.300 nan 0.000 0.510 140 L N 1.726 123.139 121.223 0.315 0.000 2.072 140 L HA -0.058 4.281 4.340 -0.002 0.000 0.205 140 L C 1.391 178.269 176.870 0.013 0.000 1.079 140 L CA 0.476 55.291 54.840 -0.042 0.000 0.752 140 L CB -0.204 41.903 42.059 0.079 0.000 0.906 140 L HN 0.714 nan 8.230 nan 0.000 0.436 141 S N -1.265 114.506 115.700 0.120 0.000 2.572 141 S HA -0.041 4.428 4.470 -0.002 0.000 0.267 141 S C 0.312 174.947 174.600 0.058 0.000 1.361 141 S CA -0.378 57.866 58.200 0.072 0.000 1.009 141 S CB 1.304 64.543 63.200 0.065 0.000 0.888 141 S HN 0.170 nan 8.310 nan 0.000 0.553 142 S N 1.517 117.244 115.700 0.046 0.000 2.269 142 S HA 0.455 4.924 4.470 -0.002 0.000 0.194 142 S C 0.344 174.955 174.600 0.018 0.000 1.547 142 S CA -0.377 57.853 58.200 0.050 0.000 1.186 142 S CB -0.719 62.558 63.200 0.129 0.000 1.069 142 S HN 1.005 nan 8.310 nan 0.000 0.473 143 T N 1.863 116.408 114.554 -0.015 0.000 3.057 143 T HA 0.388 4.737 4.350 -0.002 0.000 0.312 143 T C 1.038 175.731 174.700 -0.013 0.000 1.227 143 T CA -0.069 62.017 62.100 -0.024 0.000 0.929 143 T CB 0.239 69.072 68.868 -0.058 0.000 1.986 143 T HN 0.448 nan 8.240 nan 0.000 0.579 144 Q N -0.620 119.175 119.800 -0.009 0.000 2.390 144 Q HA 0.358 4.697 4.340 -0.002 0.000 0.216 144 Q C 2.500 178.498 176.000 -0.004 0.000 0.916 144 Q CA 0.525 56.326 55.803 -0.003 0.000 0.911 144 Q CB -0.164 28.575 28.738 0.002 0.000 1.035 144 Q HN 0.791 nan 8.270 nan 0.000 0.541 145 A N 0.895 123.720 122.820 0.009 0.000 2.125 145 A HA -0.120 4.199 4.320 -0.002 0.000 0.219 145 A C 0.430 178.004 177.584 -0.017 0.000 1.156 145 A CA 1.156 53.208 52.037 0.026 0.000 0.671 145 A CB -0.112 18.983 19.000 0.159 0.000 0.794 145 A HN 0.403 nan 8.150 nan 0.000 0.459 146 Q N -2.627 117.146 119.800 -0.046 0.000 2.721 146 Q HA 0.497 4.836 4.340 -0.002 0.000 0.282 146 Q C -1.284 174.695 176.000 -0.034 0.000 0.932 146 Q CA -0.684 55.089 55.803 -0.051 0.000 0.816 146 Q CB 0.312 28.993 28.738 -0.095 0.000 1.506 146 Q HN 0.320 nan 8.270 nan 0.000 0.399 147 Q N 0.428 120.214 119.800 -0.022 0.000 2.221 147 Q HA 0.615 4.954 4.340 -0.002 0.000 0.242 147 Q C -0.485 175.513 176.000 -0.005 0.000 0.940 147 Q CA -0.896 54.890 55.803 -0.029 0.000 0.896 147 Q CB 1.808 30.510 28.738 -0.061 0.000 1.226 147 Q HN 0.691 nan 8.270 nan 0.000 0.463 148 S N 0.401 116.080 115.700 -0.035 0.000 2.562 148 S HA -0.010 4.459 4.470 -0.002 0.000 0.281 148 S C 0.558 175.144 174.600 -0.024 0.000 1.333 148 S CA -0.334 57.844 58.200 -0.035 0.000 1.052 148 S CB 0.234 63.428 63.200 -0.010 0.000 0.884 148 S HN 0.626 nan 8.310 nan 0.000 0.506 149 Y N 3.508 123.900 120.300 0.153 0.000 2.680 149 Y HA 0.204 4.753 4.550 -0.002 0.000 0.303 149 Y C 1.268 177.281 175.900 0.187 0.000 1.166 149 Y CA 0.334 58.520 58.100 0.144 0.000 1.344 149 Y CB -0.641 37.980 38.460 0.270 0.000 1.002 149 Y HN 0.558 nan 8.280 nan 0.000 0.537 150 L N 0.154 121.426 121.223 0.083 0.000 2.313 150 L HA -0.093 4.246 4.340 -0.002 0.000 0.214 150 L C 1.927 178.954 176.870 0.262 0.000 1.119 150 L CA 0.894 55.956 54.840 0.370 0.000 0.809 150 L CB -0.292 42.016 42.059 0.415 0.000 0.933 150 L HN 0.328 nan 8.230 nan 0.000 0.449 151 Q N -0.457 119.239 119.800 -0.173 0.000 2.431 151 Q HA -0.017 4.322 4.340 -0.002 0.000 0.210 151 Q C 1.810 177.761 176.000 -0.081 0.000 0.958 151 Q CA 0.459 56.060 55.803 -0.336 0.000 0.957 151 Q CB 0.228 28.631 28.738 -0.559 0.000 1.007 151 Q HN 0.509 nan 8.270 nan 0.000 0.511 152 G N -0.074 108.691 108.800 -0.058 0.000 2.623 152 G HA2 -0.025 3.934 3.960 -0.002 0.000 0.214 152 G HA3 -0.025 3.934 3.960 -0.002 0.000 0.214 152 G C 0.176 174.887 174.900 -0.315 0.000 1.138 152 G CA -0.075 44.893 45.100 -0.221 0.000 0.794 152 G HN 0.098 nan 8.290 nan 0.000 0.535 153 F N 1.549 121.583 119.950 0.141 0.000 2.399 153 F HA 0.451 4.977 4.527 -0.002 0.000 0.334 153 F C 1.116 177.005 175.800 0.148 0.000 1.097 153 F CA -1.207 56.880 58.000 0.144 0.000 1.076 153 F CB 1.474 40.583 39.000 0.181 0.000 1.162 153 F HN -0.031 nan 8.300 nan 0.000 0.495 154 S N 0.929 116.789 115.700 0.268 0.000 2.580 154 S HA 0.010 4.479 4.470 -0.002 0.000 0.266 154 S C 1.025 175.767 174.600 0.237 0.000 1.354 154 S CA -0.334 57.958 58.200 0.153 0.000 1.008 154 S CB 0.158 63.392 63.200 0.057 0.000 0.898 154 S HN 0.782 nan 8.310 nan 0.000 0.555 155 H N 1.117 120.133 119.070 -0.091 0.000 2.319 155 H HA -0.168 4.387 4.556 -0.002 0.000 0.297 155 H C 2.345 177.684 175.328 0.018 0.000 1.097 155 H CA 1.730 57.658 56.048 -0.200 0.000 1.285 155 H CB -0.342 29.108 29.762 -0.520 0.000 1.368 155 H HN 0.764 nan 8.280 nan 0.000 0.495 156 N N 0.841 119.627 118.700 0.144 0.000 2.061 156 N HA -0.160 4.579 4.740 -0.002 0.000 0.193 156 N C 1.685 177.270 175.510 0.125 0.000 1.030 156 N CA 1.239 54.358 53.050 0.115 0.000 0.856 156 N CB -0.127 38.401 38.487 0.067 0.000 1.023 156 N HN 0.128 nan 8.380 nan 0.000 0.424 157 I N 0.472 121.126 120.570 0.141 0.000 2.202 157 I HA -0.174 3.995 4.170 -0.002 0.000 0.242 157 I C 2.095 178.280 176.117 0.114 0.000 1.091 157 I CA 0.819 62.186 61.300 0.111 0.000 1.368 157 I CB -0.476 37.615 38.000 0.153 0.000 1.058 157 I HN 0.235 nan 8.210 nan 0.000 0.410 158 L N -0.104 121.269 121.223 0.249 0.000 2.042 158 L HA -0.258 4.081 4.340 -0.002 0.000 0.210 158 L C 2.466 179.549 176.870 0.355 0.000 1.076 158 L CA 1.566 56.628 54.840 0.370 0.000 0.749 158 L CB -0.648 41.765 42.059 0.590 0.000 0.893 158 L HN 0.352 nan 8.230 nan 0.000 0.432 159 E N -0.716 119.657 120.200 0.288 0.000 2.046 159 E HA -0.153 4.196 4.350 -0.002 0.000 0.190 159 E C 2.078 178.781 176.600 0.171 0.000 0.982 159 E CA 1.673 58.221 56.400 0.247 0.000 0.800 159 E CB -0.201 29.631 29.700 0.219 0.000 0.756 159 E HN 0.430 nan 8.360 nan 0.000 0.449 160 T N 0.949 115.563 114.554 0.100 0.000 2.788 160 T HA -0.121 4.228 4.350 -0.002 0.000 0.268 160 T C 2.139 176.827 174.700 -0.020 0.000 1.044 160 T CA 1.305 63.421 62.100 0.026 0.000 1.139 160 T CB -0.137 68.730 68.868 -0.001 0.000 0.867 160 T HN 0.030 nan 8.240 nan 0.000 0.454 161 S N 1.167 116.834 115.700 -0.055 0.000 2.338 161 S HA 0.028 4.497 4.470 -0.002 0.000 0.218 161 S C 1.551 176.012 174.600 -0.231 0.000 1.032 161 S CA 1.000 59.065 58.200 -0.226 0.000 0.999 161 S CB -0.459 62.486 63.200 -0.425 0.000 0.905 161 S HN 0.444 nan 8.310 nan 0.000 0.439 162 F N 0.549 120.528 119.950 0.047 0.000 2.780 162 F HA 0.211 4.737 4.527 -0.002 0.000 0.299 162 F C 1.017 176.892 175.800 0.125 0.000 1.146 162 F CA 0.485 58.517 58.000 0.054 0.000 1.428 162 F CB -0.798 38.213 39.000 0.020 0.000 1.115 162 F HN 0.399 nan 8.300 nan 0.000 0.583 163 H N -0.084 119.064 119.070 0.131 0.000 2.827 163 H HA -0.177 4.378 4.556 -0.002 0.000 0.330 163 H C -0.225 175.153 175.328 0.084 0.000 1.236 163 H CA 0.194 56.291 56.048 0.082 0.000 1.165 163 H CB -0.977 28.815 29.762 0.051 0.000 1.532 163 H HN 0.268 nan 8.280 nan 0.000 0.434 164 S N 0.518 116.348 115.700 0.218 0.000 2.656 164 S HA 0.334 4.803 4.470 -0.002 0.000 0.273 164 S C -1.018 173.647 174.600 0.108 0.000 1.168 164 S CA -0.429 57.827 58.200 0.095 0.000 0.817 164 S CB 1.664 64.883 63.200 0.033 0.000 1.146 164 S HN 0.533 nan 8.310 nan 0.000 0.475 165 E N 1.242 121.473 120.200 0.052 0.000 2.313 165 E HA 0.238 4.586 4.350 -0.002 0.000 0.276 165 E C 0.528 177.168 176.600 0.066 0.000 1.031 165 E CA -0.577 55.867 56.400 0.074 0.000 0.857 165 E CB 0.448 30.168 29.700 0.033 0.000 1.040 165 E HN 0.620 nan 8.360 nan 0.000 0.408 166 F N 2.636 122.578 119.950 -0.014 0.000 2.192 166 F HA -0.254 4.272 4.527 -0.002 0.000 0.301 166 F C 2.131 177.864 175.800 -0.113 0.000 1.079 166 F CA 2.129 60.087 58.000 -0.069 0.000 1.303 166 F CB 0.135 39.071 39.000 -0.107 0.000 1.024 166 F HN 0.730 nan 8.300 nan 0.000 0.494 167 E N 0.513 120.602 120.200 -0.186 0.000 2.110 167 E HA -0.280 4.069 4.350 -0.002 0.000 0.193 167 E C 1.907 178.314 176.600 -0.322 0.000 0.988 167 E CA 1.868 58.112 56.400 -0.260 0.000 0.804 167 E CB -0.800 28.844 29.700 -0.092 0.000 0.745 167 E HN 0.666 nan 8.360 nan 0.000 0.458 168 E N 0.282 120.327 120.200 -0.258 0.000 2.046 168 E HA -0.112 4.237 4.350 -0.002 0.000 0.190 168 E C 2.132 178.503 176.600 -0.382 0.000 0.982 168 E CA 1.316 57.563 56.400 -0.255 0.000 0.800 168 E CB -0.138 29.457 29.700 -0.175 0.000 0.756 168 E HN 0.431 nan 8.360 nan 0.000 0.449 169 I N 1.671 121.966 120.570 -0.459 0.000 2.226 169 I HA -0.279 3.890 4.170 -0.002 0.000 0.245 169 I C 2.661 178.200 176.117 -0.963 0.000 1.100 169 I CA 1.020 61.924 61.300 -0.659 0.000 1.374 169 I CB -0.481 37.212 38.000 -0.512 0.000 1.057 169 I HN 0.259 nan 8.210 nan 0.000 0.413 170 N N 1.116 119.192 118.700 -1.040 0.000 2.188 170 N HA -0.204 4.535 4.740 -0.002 0.000 0.184 170 N C 2.117 177.330 175.510 -0.494 0.000 1.018 170 N CA 1.064 53.566 53.050 -0.913 0.000 0.858 170 N CB 0.016 37.803 38.487 -1.165 0.000 0.989 170 N HN 0.276 nan 8.380 nan 0.000 0.426 171 R N 0.713 120.962 120.500 -0.418 0.000 2.093 171 R HA -0.002 4.337 4.340 -0.002 0.000 0.224 171 R C 1.863 178.018 176.300 -0.242 0.000 1.101 171 R CA 0.775 56.722 56.100 -0.256 0.000 0.979 171 R CB 0.069 30.244 30.300 -0.209 0.000 0.877 171 R HN 0.103 nan 8.270 nan 0.000 0.441 172 V N 0.677 120.401 119.914 -0.317 0.000 2.725 172 V HA -0.083 4.036 4.120 -0.002 0.000 0.247 172 V C 2.072 177.990 176.094 -0.294 0.000 1.058 172 V CA 1.099 63.231 62.300 -0.279 0.000 1.080 172 V CB -0.018 31.631 31.823 -0.290 0.000 0.713 172 V HN 0.242 nan 8.190 nan 0.000 0.465 173 L N -2.206 118.749 121.223 -0.445 0.000 2.445 173 L HA 0.245 4.584 4.340 -0.002 0.000 0.207 173 L C 2.127 178.971 176.870 -0.043 0.000 1.053 173 L CA 0.838 55.468 54.840 -0.351 0.000 0.841 173 L CB -0.196 41.512 42.059 -0.585 0.000 1.074 173 L HN 0.227 nan 8.230 nan 0.000 0.479 174 F N 0.506 120.379 119.950 -0.128 0.000 2.530 174 F HA 0.336 4.862 4.527 -0.002 0.000 0.292 174 F C 1.647 177.404 175.800 -0.072 0.000 1.109 174 F CA 0.147 58.102 58.000 -0.075 0.000 1.450 174 F CB -0.094 38.877 39.000 -0.048 0.000 1.114 174 F HN 0.177 nan 8.300 nan 0.000 0.560 184 E N 0.091 120.295 120.200 0.007 0.000 2.216 184 E HA 0.605 4.954 4.350 -0.002 0.000 0.279 184 E C 0.356 176.991 176.600 0.058 0.000 0.997 184 E CA -0.202 56.215 56.400 0.029 0.000 0.817 184 E CB 1.197 30.916 29.700 0.031 0.000 1.096 184 E HN 0.831 nan 8.360 nan 0.000 0.393 185 G N 1.061 109.930 108.800 0.114 0.000 3.070 185 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.474 185 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.474 185 G C 0.715 175.483 174.900 -0.220 0.000 1.537 185 G CA 0.052 45.283 45.100 0.219 0.000 1.041 185 G HN 1.147 nan 8.290 nan 0.000 0.562 186 V N -1.650 117.737 119.914 -0.878 0.000 3.217 186 V HA 0.362 4.481 4.120 -0.002 0.000 0.264 186 V C 1.345 177.152 176.094 -0.478 0.000 1.135 186 V CA 1.555 63.352 62.300 -0.838 0.000 1.142 186 V CB -0.498 30.487 31.823 -1.397 0.000 0.754 186 V HN 0.620 nan 8.190 nan 0.000 0.484 187 I N 2.873 123.190 120.570 -0.421 0.000 2.390 187 I HA 0.535 4.704 4.170 -0.002 0.000 0.283 187 I C -0.349 175.789 176.117 0.035 0.000 1.016 187 I CA -0.776 60.488 61.300 -0.060 0.000 1.151 187 I CB 1.609 39.656 38.000 0.078 0.000 1.293 187 I HN 0.128 nan 8.210 nan 0.000 0.458 188 V N 1.803 121.733 119.914 0.028 0.000 3.096 188 V HA 0.607 4.726 4.120 -0.002 0.000 0.319 188 V C -0.280 175.837 176.094 0.039 0.000 1.103 188 V CA -0.654 61.665 62.300 0.032 0.000 1.016 188 V CB 2.082 33.910 31.823 0.008 0.000 1.090 188 V HN 0.759 nan 8.190 nan 0.000 0.449 189 E N 0.740 120.957 120.200 0.029 0.000 2.254 189 E HA 0.749 5.098 4.350 -0.002 0.000 0.261 189 E C -1.486 175.124 176.600 0.017 0.000 1.051 189 E CA -0.719 55.696 56.400 0.026 0.000 0.902 189 E CB 1.545 31.255 29.700 0.018 0.000 1.168 189 E HN 0.746 nan 8.360 nan 0.000 0.423 190 L N -1.041 120.192 121.223 0.016 0.000 2.775 190 L HA 0.409 4.748 4.340 -0.002 0.000 0.263 190 L C -0.372 176.503 176.870 0.009 0.000 1.017 190 L CA -1.143 53.703 54.840 0.010 0.000 0.891 190 L CB 0.798 42.863 42.059 0.011 0.000 1.482 190 L HN 0.487 nan 8.230 nan 0.000 0.410 191 S N -0.616 115.087 115.700 0.006 0.000 2.589 191 S HA 0.346 4.815 4.470 -0.002 0.000 0.265 191 S C 0.706 175.312 174.600 0.011 0.000 1.342 191 S CA -0.367 57.836 58.200 0.006 0.000 1.005 191 S CB 0.706 63.908 63.200 0.004 0.000 0.909 191 S HN 0.719 nan 8.310 nan 0.000 0.555 192 K N 0.393 120.800 120.400 0.012 0.000 2.211 192 K HA -0.118 4.201 4.320 -0.002 0.000 0.203 192 K C 1.939 178.549 176.600 0.018 0.000 1.050 192 K CA 1.358 57.656 56.287 0.018 0.000 0.945 192 K CB -0.191 32.322 32.500 0.022 0.000 0.732 192 K HN 0.731 nan 8.250 nan 0.000 0.451 193 E N 1.725 121.933 120.200 0.013 0.000 2.072 193 E HA -0.154 4.195 4.350 -0.002 0.000 0.190 193 E C 1.832 178.438 176.600 0.010 0.000 0.982 193 E CA 1.394 57.801 56.400 0.012 0.000 0.803 193 E CB 0.053 29.758 29.700 0.008 0.000 0.755 193 E HN 0.216 nan 8.360 nan 0.000 0.453 194 Q N -0.324 119.482 119.800 0.009 0.000 2.226 194 Q HA -0.082 4.257 4.340 -0.002 0.000 0.204 194 Q C 2.171 178.181 176.000 0.015 0.000 0.975 194 Q CA 1.260 57.068 55.803 0.008 0.000 0.866 194 Q CB -0.044 28.696 28.738 0.003 0.000 0.915 194 Q HN 0.419 nan 8.270 nan 0.000 0.440 195 I N -0.156 120.425 120.570 0.019 0.000 2.286 195 I HA -0.227 3.942 4.170 -0.002 0.000 0.245 195 I C 2.125 178.254 176.117 0.021 0.000 1.104 195 I CA 0.941 62.255 61.300 0.024 0.000 1.397 195 I CB -0.145 37.869 38.000 0.023 0.000 1.072 195 I HN 0.100 nan 8.210 nan 0.000 0.417 196 R N 0.500 121.011 120.500 0.018 0.000 2.120 196 R HA -0.133 4.206 4.340 -0.002 0.000 0.234 196 R C 2.178 178.487 176.300 0.014 0.000 1.123 196 R CA 0.902 57.012 56.100 0.017 0.000 0.975 196 R CB -0.122 30.189 30.300 0.018 0.000 0.866 196 R HN 0.350 nan 8.270 nan 0.000 0.446 197 Q N 0.085 119.894 119.800 0.015 0.000 2.437 197 Q HA -0.051 4.288 4.340 -0.002 0.000 0.210 197 Q C 1.451 177.463 176.000 0.020 0.000 0.972 197 Q CA 1.024 56.834 55.803 0.013 0.000 0.903 197 Q CB 0.325 29.069 28.738 0.010 0.000 0.967 197 Q HN 0.430 nan 8.270 nan 0.000 0.486 198 L N -0.682 120.558 121.223 0.027 0.000 2.731 198 L HA 0.105 4.444 4.340 -0.002 0.000 0.240 198 L C 1.527 178.412 176.870 0.024 0.000 1.120 198 L CA 0.343 55.210 54.840 0.045 0.000 0.913 198 L CB 0.316 42.422 42.059 0.078 0.000 1.213 198 L HN 0.025 nan 8.230 nan 0.000 0.515 199 S N -0.628 115.078 115.700 0.010 0.000 2.539 199 S HA 0.023 4.492 4.470 -0.002 0.000 0.221 199 S C 1.807 176.402 174.600 -0.008 0.000 0.987 199 S CA -0.539 57.657 58.200 -0.006 0.000 0.929 199 S CB -0.042 63.153 63.200 -0.008 0.000 0.832 199 S HN 0.443 nan 8.310 nan 0.000 0.492 200 R N 1.616 122.114 120.500 -0.003 0.000 2.189 200 R HA 0.143 4.482 4.340 -0.002 0.000 0.218 200 R C 1.220 177.512 176.300 -0.013 0.000 1.074 200 R CA 0.757 56.855 56.100 -0.003 0.000 0.991 200 R CB -0.344 29.957 30.300 0.001 0.000 0.883 200 R HN 0.291 nan 8.270 nan 0.000 0.457 201 R N 0.791 121.275 120.500 -0.027 0.000 2.432 201 R HA 0.334 4.673 4.340 -0.002 0.000 0.260 201 R C -0.080 176.173 176.300 -0.078 0.000 0.935 201 R CA 0.303 56.376 56.100 -0.046 0.000 1.080 201 R CB 1.128 31.397 30.300 -0.052 0.000 1.155 201 R HN 0.137 nan 8.270 nan 0.000 0.531 202 A N 1.920 124.699 122.820 -0.068 0.000 2.409 202 A HA 0.175 4.494 4.320 -0.002 0.000 0.267 202 A C -0.187 177.379 177.584 -0.030 0.000 1.127 202 A CA -0.193 51.793 52.037 -0.086 0.000 0.795 202 A CB 0.204 19.166 19.000 -0.063 0.000 1.061 202 A HN 0.187 nan 8.150 nan 0.000 0.502 203 K N 2.577 122.964 120.400 -0.023 0.000 2.205 203 K HA 0.428 4.747 4.320 -0.002 0.000 0.279 203 K C -0.226 176.463 176.600 0.148 0.000 1.027 203 K CA -0.251 56.080 56.287 0.074 0.000 0.932 203 K CB 0.575 33.142 32.500 0.112 0.000 1.032 203 K HN 0.654 nan 8.250 nan 0.000 0.466 204 S N 1.067 116.841 115.700 0.122 0.000 2.722 204 S HA 0.252 4.721 4.470 -0.002 0.000 0.292 204 S C -0.567 174.094 174.600 0.103 0.000 1.135 204 S CA -0.926 57.358 58.200 0.139 0.000 1.003 204 S CB 1.433 64.728 63.200 0.159 0.000 1.067 204 S HN 0.794 nan 8.310 nan 0.000 0.546 205 S N 0.917 116.669 115.700 0.086 0.000 2.614 205 S HA 0.738 5.207 4.470 -0.002 0.000 0.265 205 S C -0.268 174.353 174.600 0.034 0.000 1.303 205 S CA -0.475 57.752 58.200 0.046 0.000 1.000 205 S CB 0.611 63.820 63.200 0.015 0.000 0.935 205 S HN 1.040 nan 8.310 nan 0.000 0.551 206 S N -0.157 115.563 115.700 0.035 0.000 2.586 206 S HA 0.431 4.900 4.470 -0.002 0.000 0.277 206 S C 0.214 174.833 174.600 0.030 0.000 1.131 206 S CA -1.131 57.083 58.200 0.023 0.000 0.848 206 S CB 1.034 64.246 63.200 0.021 0.000 1.091 206 S HN 0.707 nan 8.310 nan 0.000 0.453 207 R N 1.124 121.638 120.500 0.023 0.000 2.316 207 R HA -0.181 4.158 4.340 -0.002 0.000 0.257 207 R C 1.527 177.842 176.300 0.025 0.000 1.198 207 R CA 1.931 58.047 56.100 0.026 0.000 1.026 207 R CB -0.420 29.891 30.300 0.019 0.000 0.872 207 R HN 0.789 nan 8.270 nan 0.000 0.482 208 K N -1.135 119.279 120.400 0.024 0.000 2.437 208 K HA 0.060 4.379 4.320 -0.002 0.000 0.205 208 K C 0.896 177.510 176.600 0.024 0.000 1.026 208 K CA 0.445 56.743 56.287 0.019 0.000 1.153 208 K CB 0.742 33.252 32.500 0.016 0.000 0.863 208 K HN -0.223 nan 8.250 nan 0.000 0.502 209 T N 0.132 114.708 114.554 0.037 0.000 3.003 209 T HA 0.214 4.563 4.350 -0.002 0.000 0.261 209 T C 1.396 176.133 174.700 0.062 0.000 1.003 209 T CA -0.324 61.805 62.100 0.049 0.000 0.917 209 T CB 0.047 68.953 68.868 0.063 0.000 1.084 209 T HN 0.164 nan 8.240 nan 0.000 0.522 210 I N 1.621 122.224 120.570 0.055 0.000 2.236 210 I HA -0.106 4.063 4.170 -0.002 0.000 0.249 210 I C 2.126 178.177 176.117 -0.110 0.000 1.102 210 I CA 1.432 62.749 61.300 0.027 0.000 1.365 210 I CB -1.080 36.931 38.000 0.019 0.000 1.051 210 I HN 0.282 nan 8.210 nan 0.000 0.420 211 S N 0.021 115.675 115.700 -0.076 0.000 2.582 211 S HA 0.088 4.557 4.470 -0.002 0.000 0.234 211 S C 0.858 175.408 174.600 -0.084 0.000 0.961 211 S CA -0.352 57.785 58.200 -0.105 0.000 0.953 211 S CB -0.243 62.918 63.200 -0.065 0.000 0.800 211 S HN 0.365 nan 8.310 nan 0.000 0.471 212 S N 0.665 116.330 115.700 -0.058 0.000 2.573 212 S HA 0.114 4.583 4.470 -0.002 0.000 0.277 212 S C 0.848 175.419 174.600 -0.048 0.000 1.346 212 S CA -0.028 58.155 58.200 -0.027 0.000 1.034 212 S CB 0.569 63.776 63.200 0.012 0.000 0.879 212 S HN 0.552 nan 8.310 nan 0.000 0.528 213 E N 1.065 121.248 120.200 -0.029 0.000 2.447 213 E HA 0.095 4.444 4.350 -0.002 0.000 0.195 213 E C 0.420 177.009 176.600 -0.020 0.000 1.028 213 E CA 0.567 56.948 56.400 -0.031 0.000 0.876 213 E CB 0.286 29.973 29.700 -0.022 0.000 0.885 213 E HN 0.792 nan 8.360 nan 0.000 0.500 214 D N -1.428 118.961 120.400 -0.018 0.000 2.497 214 D HA 0.036 4.675 4.640 -0.002 0.000 0.256 214 D C 0.034 176.260 176.300 -0.124 0.000 1.273 214 D CA -0.164 53.813 54.000 -0.038 0.000 0.812 214 D CB -0.137 40.658 40.800 -0.010 0.000 1.190 214 D HN -0.046 nan 8.370 nan 0.000 0.524 215 E N 1.701 121.837 120.200 -0.106 0.000 2.222 215 E HA 0.389 4.738 4.350 -0.002 0.000 0.272 215 E C -2.460 174.062 176.600 -0.130 0.000 0.982 215 E CA -2.343 53.906 56.400 -0.252 0.000 0.842 215 E CB 1.604 31.247 29.700 -0.096 0.000 1.144 215 E HN 0.041 nan 8.360 nan 0.000 0.397 216 P HA -0.022 nan 4.420 nan 0.000 0.268 216 P C -1.086 176.201 177.300 -0.021 0.000 1.205 216 P CA 0.283 63.251 63.100 -0.220 0.000 0.771 216 P CB 0.124 31.642 31.700 -0.303 0.000 0.858 217 F N -0.282 119.613 119.950 -0.092 0.000 2.551 217 F HA 0.583 5.109 4.527 -0.002 0.000 0.316 217 F C -0.415 175.354 175.800 -0.052 0.000 1.089 217 F CA -1.645 56.323 58.000 -0.053 0.000 0.915 217 F CB 1.067 40.050 39.000 -0.029 0.000 1.186 217 F HN 0.164 nan 8.300 nan 0.000 0.456 218 N N 2.629 121.354 118.700 0.041 0.000 2.425 218 N HA 0.318 5.057 4.740 -0.002 0.000 0.268 218 N C 0.718 176.256 175.510 0.047 0.000 0.991 218 N CA -0.704 52.316 53.050 -0.050 0.000 0.931 218 N CB 1.306 39.752 38.487 -0.068 0.000 1.130 218 N HN 0.844 nan 8.380 nan 0.000 0.493 219 L N 4.421 125.667 121.223 0.037 0.000 2.042 219 L HA -0.040 4.299 4.340 -0.002 0.000 0.210 219 L C 1.643 178.519 176.870 0.011 0.000 1.076 219 L CA 1.840 56.743 54.840 0.104 0.000 0.749 219 L CB -0.219 41.927 42.059 0.145 0.000 0.893 219 L HN 0.616 nan 8.230 nan 0.000 0.432 220 R N -0.732 119.647 120.500 -0.201 0.000 2.307 220 R HA 0.051 4.390 4.340 -0.002 0.000 0.199 220 R C 1.852 178.106 176.300 -0.075 0.000 1.000 220 R CA 0.736 56.598 56.100 -0.396 0.000 1.023 220 R CB -0.331 29.565 30.300 -0.673 0.000 0.908 220 R HN 0.593 nan 8.270 nan 0.000 0.473 221 S N 0.290 115.981 115.700 -0.015 0.000 2.786 221 S HA 0.092 4.561 4.470 -0.002 0.000 0.223 221 S C 0.412 175.052 174.600 0.066 0.000 0.956 221 S CA -0.224 57.988 58.200 0.020 0.000 0.961 221 S CB 0.020 63.227 63.200 0.011 0.000 0.784 221 S HN 0.135 nan 8.310 nan 0.000 0.519 222 R N -0.050 120.523 120.500 0.123 0.000 2.855 222 R HA 0.413 4.752 4.340 -0.002 0.000 0.266 222 R C -1.304 175.105 176.300 0.182 0.000 1.034 222 R CA -0.976 55.198 56.100 0.123 0.000 0.944 222 R CB 0.622 30.986 30.300 0.106 0.000 1.219 222 R HN 0.200 nan 8.270 nan 0.000 0.474 223 N N 2.226 120.984 118.700 0.096 0.000 2.508 223 N HA 0.164 4.903 4.740 -0.002 0.000 0.264 223 N C -2.263 173.231 175.510 -0.026 0.000 1.216 223 N CA -0.795 52.281 53.050 0.043 0.000 0.943 223 N CB 0.253 38.735 38.487 -0.009 0.000 1.113 223 N HN 0.268 nan 8.380 nan 0.000 0.447 224 P HA 0.069 nan 4.420 nan 0.000 0.274 224 P C 0.602 177.727 177.300 -0.292 0.000 1.246 224 P CA -0.280 62.532 63.100 -0.480 0.000 0.795 224 P CB 0.734 31.818 31.700 -1.027 0.000 1.006 225 I N -2.800 117.552 120.570 -0.363 0.000 2.716 225 I HA 0.047 4.216 4.170 -0.002 0.000 0.259 225 I C -0.023 175.808 176.117 -0.477 0.000 1.172 225 I CA 0.927 61.934 61.300 -0.489 0.000 1.478 225 I CB -0.434 37.095 38.000 -0.784 0.000 1.104 225 I HN 0.030 nan 8.210 nan 0.000 0.439 226 Y N 0.894 120.965 120.300 -0.381 0.000 2.442 226 Y HA 0.725 5.274 4.550 -0.002 0.000 0.344 226 Y C -0.162 175.684 175.900 -0.090 0.000 0.976 226 Y CA -2.128 55.682 58.100 -0.483 0.000 1.040 226 Y CB 1.756 39.662 38.460 -0.924 0.000 1.228 226 Y HN 0.001 nan 8.280 nan 0.000 0.451 227 S N 3.101 118.911 115.700 0.183 0.000 2.584 227 S HA 0.709 5.178 4.470 -0.002 0.000 0.280 227 S C -1.610 173.069 174.600 0.131 0.000 1.162 227 S CA -0.545 57.725 58.200 0.117 0.000 0.951 227 S CB 0.594 63.772 63.200 -0.038 0.000 1.108 227 S HN 1.000 nan 8.310 nan 0.000 0.464 228 N N 2.505 121.266 118.700 0.103 0.000 3.261 228 N HA 0.303 5.041 4.740 -0.002 0.000 0.248 228 N C 0.043 175.496 175.510 -0.095 0.000 1.498 228 N CA -0.742 52.337 53.050 0.049 0.000 0.884 228 N CB -0.557 38.025 38.487 0.157 0.000 1.428 228 N HN 0.478 nan 8.380 nan 0.000 0.517 229 N N -1.197 117.356 118.700 -0.245 0.000 2.314 229 N HA -0.136 4.603 4.740 -0.002 0.000 0.191 229 N C -0.019 175.009 175.510 -0.804 0.000 1.007 229 N CA 1.517 54.216 53.050 -0.584 0.000 0.883 229 N CB -0.371 37.577 38.487 -0.898 0.000 0.969 229 N HN 0.356 nan 8.380 nan 0.000 0.441 230 F N -0.756 119.171 119.950 -0.038 0.000 2.694 230 F HA 0.369 4.895 4.527 -0.002 0.000 0.292 230 F C 1.284 176.878 175.800 -0.343 0.000 1.121 230 F CA -0.227 57.722 58.000 -0.085 0.000 1.352 230 F CB 0.686 39.708 39.000 0.036 0.000 1.107 230 F HN -0.148 nan 8.300 nan 0.000 0.597 231 G N 0.050 108.580 108.800 -0.449 0.000 2.646 231 G HA2 0.584 4.543 3.960 -0.002 0.000 0.291 231 G HA3 0.584 4.543 3.960 -0.002 0.000 0.291 231 G C -1.702 172.793 174.900 -0.675 0.000 1.445 231 G CA -0.918 43.446 45.100 -1.227 0.000 0.814 231 G HN -0.112 nan 8.290 nan 0.000 0.495 232 K N -0.024 120.084 120.400 -0.487 0.000 2.397 232 K HA 0.540 4.859 4.320 -0.002 0.000 0.253 232 K C -1.919 174.666 176.600 -0.024 0.000 0.932 232 K CA -0.673 55.489 56.287 -0.209 0.000 0.795 232 K CB 2.721 35.091 32.500 -0.217 0.000 1.159 232 K HN 0.289 nan 8.250 nan 0.000 0.424 233 F N 4.246 124.109 119.950 -0.145 0.000 2.500 233 F HA 0.440 4.966 4.527 -0.001 0.000 0.349 233 F C -1.476 174.118 175.800 -0.344 0.000 1.127 233 F CA -1.136 56.828 58.000 -0.060 0.000 0.998 233 F CB 0.472 39.518 39.000 0.077 0.000 1.237 233 F HN 0.353 nan 8.300 nan 0.000 0.439 234 F N 3.602 123.547 119.950 -0.008 0.000 2.422 234 F HA 0.577 5.103 4.527 -0.002 0.000 0.333 234 F C -0.031 175.778 175.800 0.016 0.000 1.095 234 F CA -0.719 57.284 58.000 0.005 0.000 1.038 234 F CB 1.632 40.619 39.000 -0.021 0.000 1.156 234 F HN 0.399 nan 8.300 nan 0.000 0.483 235 E N 2.948 123.266 120.200 0.197 0.000 2.347 235 E HA 0.452 4.800 4.350 -0.002 0.000 0.285 235 E C -1.956 174.685 176.600 0.068 0.000 0.925 235 E CA -0.593 55.869 56.400 0.103 0.000 0.779 235 E CB 1.650 31.350 29.700 -0.002 0.000 1.233 235 E HN 0.400 nan 8.360 nan 0.000 0.414 236 I N 3.360 124.000 120.570 0.118 0.000 2.433 236 I HA 0.330 4.499 4.170 -0.002 0.000 0.292 236 I C 0.661 176.844 176.117 0.110 0.000 1.001 236 I CA -0.540 60.826 61.300 0.110 0.000 1.119 236 I CB 1.009 39.121 38.000 0.188 0.000 1.289 236 I HN 0.664 nan 8.210 nan 0.000 0.438 237 T N 2.479 117.065 114.554 0.053 0.000 2.937 237 T HA 0.519 4.868 4.350 -0.002 0.000 0.283 237 T C -2.219 172.516 174.700 0.058 0.000 1.012 237 T CA -1.879 60.272 62.100 0.085 0.000 0.997 237 T CB 1.966 70.854 68.868 0.033 0.000 1.136 237 T HN 0.237 nan 8.240 nan 0.000 0.551 238 P HA 0.059 nan 4.420 nan 0.000 0.223 238 P C 1.323 178.627 177.300 0.006 0.000 1.151 238 P CA 0.653 63.779 63.100 0.042 0.000 0.787 238 P CB 0.143 31.885 31.700 0.070 0.000 0.788 239 E N -0.473 119.733 120.200 0.011 0.000 2.150 239 E HA -0.170 4.179 4.350 -0.002 0.000 0.193 239 E C 1.781 178.366 176.600 -0.025 0.000 0.985 239 E CA 0.879 57.277 56.400 -0.003 0.000 0.814 239 E CB 0.036 29.737 29.700 0.002 0.000 0.752 239 E HN 0.020 nan 8.360 nan 0.000 0.466 240 K N 0.421 120.799 120.400 -0.036 0.000 2.166 240 K HA 0.041 4.360 4.320 -0.002 0.000 0.201 240 K C 0.741 177.274 176.600 -0.111 0.000 1.052 240 K CA 0.214 56.466 56.287 -0.058 0.000 0.969 240 K CB 0.124 32.596 32.500 -0.047 0.000 0.761 240 K HN 0.027 nan 8.250 nan 0.000 0.459 241 N N 0.887 119.492 118.700 -0.159 0.000 2.372 241 N HA 0.130 4.869 4.740 -0.002 0.000 0.285 241 N C -2.212 173.180 175.510 -0.198 0.000 1.008 241 N CA -1.698 51.181 53.050 -0.284 0.000 0.880 241 N CB 2.221 40.347 38.487 -0.601 0.000 1.239 241 N HN -0.178 nan 8.380 nan 0.000 0.484 242 P HA -0.094 nan 4.420 nan 0.000 0.221 242 P C 0.680 177.933 177.300 -0.079 0.000 1.150 242 P CA 1.187 64.230 63.100 -0.095 0.000 0.800 242 P CB 0.695 32.349 31.700 -0.075 0.000 0.787 243 Q N -0.750 118.981 119.800 -0.116 0.000 2.083 243 Q HA -0.059 4.280 4.340 -0.002 0.000 0.198 243 Q C 2.151 178.157 176.000 0.010 0.000 0.969 243 Q CA 0.874 56.658 55.803 -0.031 0.000 0.838 243 Q CB -0.522 28.234 28.738 0.030 0.000 0.900 243 Q HN 0.152 nan 8.270 nan 0.000 0.436 244 L N 0.773 121.978 121.223 -0.029 0.000 2.131 244 L HA -0.142 4.197 4.340 -0.002 0.000 0.210 244 L C 2.309 179.206 176.870 0.046 0.000 1.092 244 L CA 1.625 56.496 54.840 0.052 0.000 0.759 244 L CB -0.713 41.370 42.059 0.039 0.000 0.903 244 L HN 0.151 nan 8.230 nan 0.000 0.435 245 R N -0.395 120.108 120.500 0.005 0.000 2.115 245 R HA -0.153 4.186 4.340 -0.002 0.000 0.230 245 R C 1.587 177.902 176.300 0.024 0.000 1.111 245 R CA 1.351 57.461 56.100 0.016 0.000 0.976 245 R CB -0.015 30.281 30.300 -0.006 0.000 0.870 245 R HN 0.325 nan 8.270 nan 0.000 0.445 246 D N 0.347 120.759 120.400 0.020 0.000 2.183 246 D HA -0.101 4.538 4.640 -0.002 0.000 0.203 246 D C 1.507 177.830 176.300 0.039 0.000 0.969 246 D CA 1.026 55.039 54.000 0.021 0.000 0.842 246 D CB 0.115 40.922 40.800 0.012 0.000 0.957 246 D HN 0.316 nan 8.370 nan 0.000 0.484 247 L N -0.031 121.231 121.223 0.065 0.000 2.640 247 L HA 0.108 4.447 4.340 -0.002 0.000 0.230 247 L C 0.061 176.996 176.870 0.109 0.000 1.123 247 L CA -0.200 54.699 54.840 0.098 0.000 0.900 247 L CB 0.012 42.152 42.059 0.135 0.000 1.146 247 L HN -0.133 nan 8.230 nan 0.000 0.484 248 D N 1.807 122.257 120.400 0.083 0.000 2.735 248 D HA -0.217 4.422 4.640 -0.002 0.000 0.235 248 D C -0.517 175.830 176.300 0.078 0.000 1.175 248 D CA 0.789 54.836 54.000 0.078 0.000 0.683 248 D CB -0.836 40.007 40.800 0.071 0.000 1.008 248 D HN 0.272 nan 8.370 nan 0.000 0.416 249 I N 0.726 121.355 120.570 0.099 0.000 2.865 249 I HA 0.534 4.703 4.170 -0.002 0.000 0.302 249 I C 0.119 176.345 176.117 0.182 0.000 1.140 249 I CA -1.361 59.989 61.300 0.082 0.000 1.021 249 I CB 1.944 40.019 38.000 0.126 0.000 1.233 249 I HN 0.074 nan 8.210 nan 0.000 0.427 250 F N 3.674 123.689 119.950 0.108 0.000 2.546 250 F HA 0.812 5.338 4.527 -0.002 0.000 0.320 250 F C -1.776 174.078 175.800 0.089 0.000 1.076 250 F CA -0.954 57.106 58.000 0.101 0.000 0.928 250 F CB 1.393 40.448 39.000 0.092 0.000 1.189 250 F HN 0.125 nan 8.300 nan 0.000 0.465 251 L N 3.294 124.806 121.223 0.481 0.000 2.346 251 L HA 0.630 4.969 4.340 -0.002 0.000 0.276 251 L C -0.661 176.363 176.870 0.257 0.000 1.006 251 L CA -0.788 54.200 54.840 0.246 0.000 0.817 251 L CB 2.328 44.486 42.059 0.165 0.000 1.272 251 L HN 0.952 nan 8.230 nan 0.000 0.421 252 S N 0.733 116.513 115.700 0.133 0.000 2.541 252 S HA 0.624 5.093 4.470 -0.002 0.000 0.280 252 S C -0.894 173.614 174.600 -0.153 0.000 1.112 252 S CA -0.709 57.522 58.200 0.051 0.000 0.925 252 S CB 2.081 65.363 63.200 0.137 0.000 1.067 252 S HN 0.469 nan 8.310 nan 0.000 0.479 253 S N 1.569 117.176 115.700 -0.156 0.000 2.605 253 S HA 0.704 5.173 4.470 -0.002 0.000 0.308 253 S C -0.831 173.621 174.600 -0.246 0.000 1.113 253 S CA -0.469 57.602 58.200 -0.215 0.000 1.049 253 S CB 0.833 63.979 63.200 -0.090 0.000 1.001 253 S HN 1.765 nan 8.310 nan 0.000 0.480 254 V N 3.025 122.586 119.914 -0.589 0.000 2.735 254 V HA 0.768 4.887 4.120 -0.002 0.000 0.310 254 V C -1.741 174.140 176.094 -0.356 0.000 1.061 254 V CA -0.677 61.288 62.300 -0.558 0.000 0.913 254 V CB 2.175 33.392 31.823 -1.009 0.000 1.005 254 V HN 0.811 nan 8.190 nan 0.000 0.428 255 D N 5.224 125.531 120.400 -0.155 0.000 2.350 255 D HA 0.680 5.319 4.640 -0.002 0.000 0.245 255 D C -0.637 175.529 176.300 -0.223 0.000 1.036 255 D CA 0.129 54.059 54.000 -0.118 0.000 0.848 255 D CB 2.227 43.002 40.800 -0.042 0.000 1.307 255 D HN 0.683 nan 8.370 nan 0.000 0.469 256 I N 1.411 121.930 120.570 -0.086 0.000 2.512 256 I HA 0.206 4.375 4.170 -0.002 0.000 0.287 256 I C -0.056 176.071 176.117 0.016 0.000 1.069 256 I CA -0.763 60.500 61.300 -0.061 0.000 1.056 256 I CB 1.735 39.831 38.000 0.161 0.000 1.229 256 I HN 0.028 nan 8.210 nan 0.000 0.429 257 N N 5.348 124.059 118.700 0.018 0.000 2.518 257 N HA 0.059 4.798 4.740 -0.002 0.000 0.266 257 N C -0.072 175.503 175.510 0.108 0.000 1.196 257 N CA -0.404 52.685 53.050 0.065 0.000 0.947 257 N CB 0.974 39.512 38.487 0.084 0.000 1.098 257 N HN 0.620 nan 8.380 nan 0.000 0.450 258 E N 0.986 121.239 120.200 0.089 0.000 2.568 258 E HA -0.110 4.239 4.350 -0.002 0.000 0.262 258 E C 0.795 177.455 176.600 0.101 0.000 0.961 258 E CA 0.570 57.023 56.400 0.088 0.000 0.945 258 E CB 0.100 29.842 29.700 0.070 0.000 0.924 258 E HN 0.817 nan 8.360 nan 0.000 0.467 259 G N 2.082 110.934 108.800 0.087 0.000 2.147 259 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.244 259 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.244 259 G C -0.070 174.867 174.900 0.061 0.000 1.005 259 G CA 0.168 45.311 45.100 0.071 0.000 0.713 259 G HN 0.867 nan 8.290 nan 0.000 0.515 260 A N -0.690 122.186 122.820 0.094 0.000 2.479 260 A HA 1.033 5.352 4.320 -0.002 0.000 0.296 260 A C -0.213 177.457 177.584 0.145 0.000 1.121 260 A CA -0.314 51.775 52.037 0.086 0.000 0.743 260 A CB 1.526 20.640 19.000 0.189 0.000 1.323 260 A HN 1.724 nan 8.150 nan 0.000 0.415 261 L N -1.213 120.112 121.223 0.170 0.000 2.376 261 L HA 0.873 5.212 4.340 -0.002 0.000 0.258 261 L C -1.220 175.851 176.870 0.336 0.000 1.013 261 L CA -1.059 53.917 54.840 0.226 0.000 0.822 261 L CB 1.822 43.956 42.059 0.126 0.000 1.388 261 L HN 0.619 nan 8.230 nan 0.000 0.413 262 L N 2.717 124.142 121.223 0.336 0.000 2.268 262 L HA 0.453 4.792 4.340 -0.002 0.000 0.289 262 L C -0.121 176.833 176.870 0.140 0.000 1.064 262 L CA -0.045 54.931 54.840 0.226 0.000 0.824 262 L CB 0.368 42.628 42.059 0.336 0.000 1.202 262 L HN 0.592 nan 8.230 nan 0.000 0.433 263 L N 6.412 127.713 121.223 0.130 0.000 2.613 263 L HA -0.070 4.269 4.340 -0.002 0.000 0.304 263 L C -1.725 175.243 176.870 0.162 0.000 1.266 263 L CA -0.901 54.036 54.840 0.161 0.000 0.868 263 L CB -0.367 41.809 42.059 0.194 0.000 1.111 263 L HN 0.524 nan 8.230 nan 0.000 0.515 264 P HA 0.022 nan 4.420 nan 0.000 0.265 264 P C -0.909 176.369 177.300 -0.036 0.000 1.187 264 P CA 0.599 63.702 63.100 0.005 0.000 0.766 264 P CB 0.453 32.174 31.700 0.035 0.000 0.820 265 H N 0.481 119.357 119.070 -0.324 0.000 2.904 265 H HA 0.507 5.062 4.556 -0.002 0.000 0.290 265 H C -1.689 173.580 175.328 -0.099 0.000 1.437 265 H CA -0.898 54.875 56.048 -0.457 0.000 1.147 265 H CB 0.222 29.217 29.762 -1.279 0.000 1.824 265 H HN 0.359 nan 8.280 nan 0.000 0.505 266 F N -0.146 119.662 119.950 -0.236 0.000 2.613 266 F HA 0.568 5.093 4.527 -0.003 0.000 0.310 266 F C -1.281 174.576 175.800 0.096 0.000 1.085 266 F CA -1.117 56.851 58.000 -0.053 0.000 0.945 266 F CB 1.533 40.550 39.000 0.028 0.000 1.298 266 F HN 0.389 nan 8.300 nan 0.000 0.455 267 N N 1.126 120.044 118.700 0.363 0.000 2.456 267 N HA 0.169 4.908 4.740 -0.002 0.000 0.288 267 N C 0.720 176.450 175.510 0.366 0.000 1.059 267 N CA 0.340 53.564 53.050 0.291 0.000 0.946 267 N CB 2.063 40.758 38.487 0.348 0.000 1.150 267 N HN 0.903 nan 8.380 nan 0.000 0.479 268 S N 2.629 118.489 115.700 0.266 0.000 2.348 268 S HA -0.178 4.291 4.470 -0.002 0.000 0.221 268 S C 1.172 175.905 174.600 0.222 0.000 1.033 268 S CA 1.130 59.505 58.200 0.292 0.000 1.010 268 S CB -0.076 63.238 63.200 0.190 0.000 0.891 268 S HN 0.789 nan 8.310 nan 0.000 0.442 269 K N 0.275 120.781 120.400 0.176 0.000 2.521 269 K HA 0.569 4.888 4.320 -0.002 0.000 0.213 269 K C 0.297 176.954 176.600 0.096 0.000 1.223 269 K CA 0.161 56.523 56.287 0.125 0.000 1.013 269 K CB 0.561 33.123 32.500 0.104 0.000 1.017 269 K HN 0.335 nan 8.250 nan 0.000 0.591 270 A N 2.114 125.013 122.820 0.132 0.000 2.354 270 A HA 0.527 4.846 4.320 -0.002 0.000 0.269 270 A C -0.234 177.335 177.584 -0.025 0.000 1.109 270 A CA -0.634 51.439 52.037 0.061 0.000 0.800 270 A CB 0.087 19.193 19.000 0.176 0.000 1.045 270 A HN 0.338 nan 8.150 nan 0.000 0.489 271 I N 2.940 123.425 120.570 -0.142 0.000 2.312 271 I HA 0.243 4.412 4.170 -0.002 0.000 0.290 271 I C -0.583 175.374 176.117 -0.267 0.000 1.008 271 I CA -0.545 60.628 61.300 -0.213 0.000 1.226 271 I CB 1.480 39.328 38.000 -0.252 0.000 1.371 271 I HN 0.260 nan 8.210 nan 0.000 0.468 272 V N 7.783 127.562 119.914 -0.224 0.000 2.407 272 V HA 0.348 4.467 4.120 -0.002 0.000 0.278 272 V C 0.269 176.252 176.094 -0.186 0.000 1.037 272 V CA -0.406 61.787 62.300 -0.180 0.000 0.900 272 V CB 1.713 33.514 31.823 -0.037 0.000 0.983 272 V HN 0.491 nan 8.190 nan 0.000 0.459 273 I N 6.207 126.707 120.570 -0.117 0.000 2.337 273 I HA 0.249 4.418 4.170 -0.002 0.000 0.285 273 I C -0.522 175.681 176.117 0.143 0.000 1.041 273 I CA -0.445 60.822 61.300 -0.056 0.000 1.199 273 I CB 1.188 39.143 38.000 -0.076 0.000 1.370 273 I HN 0.346 nan 8.210 nan 0.000 0.470 274 L N 9.062 130.358 121.223 0.122 0.000 2.276 274 L HA 0.547 4.886 4.340 -0.002 0.000 0.286 274 L C -0.764 176.238 176.870 0.220 0.000 1.061 274 L CA -0.201 54.724 54.840 0.142 0.000 0.807 274 L CB 1.479 43.522 42.059 -0.026 0.000 1.177 274 L HN 0.339 nan 8.230 nan 0.000 0.429 275 V N 6.994 127.065 119.914 0.262 0.000 2.577 275 V HA 0.461 4.580 4.120 -0.002 0.000 0.303 275 V C -0.354 175.908 176.094 0.280 0.000 1.042 275 V CA -0.815 61.655 62.300 0.284 0.000 0.872 275 V CB 2.027 34.041 31.823 0.317 0.000 0.998 275 V HN 0.605 nan 8.190 nan 0.000 0.423 276 I N 5.845 126.573 120.570 0.263 0.000 2.471 276 I HA 0.184 4.353 4.170 -0.002 0.000 0.286 276 I C 1.243 177.492 176.117 0.220 0.000 1.079 276 I CA 0.647 62.100 61.300 0.255 0.000 1.398 276 I CB 0.297 38.430 38.000 0.221 0.000 1.403 276 I HN 0.885 nan 8.210 nan 0.000 0.530 277 N N 4.878 123.705 118.700 0.211 0.000 2.244 277 N HA 0.036 4.775 4.740 -0.002 0.000 0.189 277 N C -0.080 175.514 175.510 0.139 0.000 1.047 277 N CA 0.333 53.483 53.050 0.167 0.000 0.870 277 N CB 0.688 39.268 38.487 0.154 0.000 1.041 277 N HN 0.685 nan 8.380 nan 0.000 0.448 278 E N -1.405 118.875 120.200 0.134 0.000 2.393 278 E HA 0.519 4.868 4.350 -0.002 0.000 0.273 278 E C -0.563 176.107 176.600 0.117 0.000 0.918 278 E CA -0.614 55.852 56.400 0.110 0.000 0.773 278 E CB 2.357 32.110 29.700 0.088 0.000 1.275 278 E HN 0.469 nan 8.360 nan 0.000 0.451 279 G N 1.500 110.361 108.800 0.101 0.000 2.698 279 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.225 279 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.225 279 G C -1.339 173.627 174.900 0.109 0.000 1.345 279 G CA -0.380 44.780 45.100 0.100 0.000 0.871 279 G HN 0.560 nan 8.290 nan 0.000 0.540 280 D N -0.480 119.982 120.400 0.102 0.000 2.581 280 D HA 0.876 5.515 4.640 -0.002 0.000 0.232 280 D C 0.183 176.538 176.300 0.091 0.000 1.143 280 D CA 0.577 54.634 54.000 0.095 0.000 0.881 280 D CB 1.872 42.718 40.800 0.077 0.000 1.500 280 D HN 1.506 nan 8.370 nan 0.000 0.458 281 A N 1.004 123.865 122.820 0.069 0.000 2.608 281 A HA 0.641 4.960 4.320 -0.002 0.000 0.292 281 A C -1.717 175.866 177.584 -0.002 0.000 1.066 281 A CA -0.931 51.139 52.037 0.056 0.000 0.676 281 A CB 1.257 20.313 19.000 0.093 0.000 1.277 281 A HN 0.410 nan 8.150 nan 0.000 0.413 282 N N 0.734 119.430 118.700 -0.006 0.000 2.421 282 N HA 0.609 5.348 4.740 -0.002 0.000 0.285 282 N C -1.006 174.458 175.510 -0.076 0.000 1.027 282 N CA -0.092 52.928 53.050 -0.050 0.000 0.918 282 N CB 1.393 39.869 38.487 -0.017 0.000 1.152 282 N HN 0.583 nan 8.380 nan 0.000 0.485 283 I N 1.062 121.523 120.570 -0.181 0.000 2.493 283 I HA 0.286 4.455 4.170 -0.002 0.000 0.298 283 I C 0.014 176.057 176.117 -0.124 0.000 0.998 283 I CA -0.558 60.603 61.300 -0.232 0.000 1.137 283 I CB 1.650 39.237 38.000 -0.688 0.000 1.310 283 I HN 0.222 nan 8.210 nan 0.000 0.445 284 E N 5.933 126.138 120.200 0.009 0.000 2.216 284 E HA 0.424 4.773 4.350 -0.002 0.000 0.260 284 E C -1.442 175.274 176.600 0.192 0.000 0.880 284 E CA -0.711 55.748 56.400 0.098 0.000 0.765 284 E CB 2.992 32.740 29.700 0.080 0.000 1.174 284 E HN 0.278 nan 8.360 nan 0.000 0.417 285 L N 3.536 124.925 121.223 0.277 0.000 2.346 285 L HA 0.602 4.941 4.340 -0.002 0.000 0.274 285 L C -1.352 175.708 176.870 0.317 0.000 1.007 285 L CA -0.879 54.153 54.840 0.320 0.000 0.818 285 L CB 1.902 44.174 42.059 0.355 0.000 1.284 285 L HN 0.344 nan 8.230 nan 0.000 0.424 286 V N 4.822 124.877 119.914 0.236 0.000 2.531 286 V HA 0.972 5.091 4.120 -0.002 0.000 0.301 286 V C -0.083 176.029 176.094 0.029 0.000 1.034 286 V CA 0.478 62.867 62.300 0.148 0.000 0.865 286 V CB 1.088 32.943 31.823 0.054 0.000 0.995 286 V HN 0.969 nan 8.190 nan 0.000 0.424 287 G N 5.846 114.683 108.800 0.061 0.000 2.887 287 G HA2 0.728 4.687 3.960 -0.002 0.000 0.277 287 G HA3 0.728 4.687 3.960 -0.002 0.000 0.277 287 G C -1.132 173.657 174.900 -0.185 0.000 1.346 287 G CA -0.844 44.104 45.100 -0.254 0.000 1.058 287 G HN 0.654 nan 8.290 nan 0.000 0.535 288 I N 0.033 120.477 120.570 -0.210 0.000 2.646 288 I HA 0.476 4.645 4.170 -0.002 0.000 0.299 288 I C 0.350 176.448 176.117 -0.032 0.000 1.036 288 I CA -0.461 60.768 61.300 -0.118 0.000 1.074 288 I CB 1.559 39.468 38.000 -0.153 0.000 1.258 288 I HN 0.736 nan 8.210 nan 0.000 0.430 303 E N 1.792 121.972 120.200 -0.033 0.000 2.151 303 E HA 0.563 4.912 4.350 -0.002 0.000 0.275 303 E C -0.068 176.505 176.600 -0.045 0.000 0.936 303 E CA -0.745 55.635 56.400 -0.034 0.000 0.777 303 E CB 3.072 32.756 29.700 -0.026 0.000 1.108 303 E HN 0.396 nan 8.360 nan 0.000 0.401 304 V N 1.337 121.221 119.914 -0.049 0.000 2.455 304 V HA 0.218 4.337 4.120 -0.002 0.000 0.273 304 V C -0.250 175.798 176.094 -0.077 0.000 1.045 304 V CA -0.632 61.631 62.300 -0.061 0.000 0.976 304 V CB 0.575 32.368 31.823 -0.051 0.000 0.993 304 V HN 0.586 nan 8.190 nan 0.000 0.475 305 Q N 4.606 124.349 119.800 -0.095 0.000 2.243 305 Q HA 0.573 4.912 4.340 -0.002 0.000 0.252 305 Q C -0.564 175.281 176.000 -0.259 0.000 0.909 305 Q CA -0.488 55.194 55.803 -0.201 0.000 0.922 305 Q CB 1.959 30.575 28.738 -0.204 0.000 1.215 305 Q HN 0.749 nan 8.270 nan 0.000 0.427 306 R N 1.900 122.199 120.500 -0.335 0.000 2.445 306 R HA 0.438 4.777 4.340 -0.002 0.000 0.308 306 R C -1.326 174.786 176.300 -0.314 0.000 0.961 306 R CA -0.525 55.455 56.100 -0.200 0.000 0.862 306 R CB 1.085 31.335 30.300 -0.084 0.000 1.144 306 R HN 0.545 nan 8.270 nan 0.000 0.447 307 Y N 1.984 122.380 120.300 0.159 0.000 2.326 307 Y HA 0.464 5.013 4.550 -0.002 0.000 0.329 307 Y C 0.163 176.202 175.900 0.232 0.000 0.973 307 Y CA -0.779 57.459 58.100 0.231 0.000 1.162 307 Y CB 1.706 40.373 38.460 0.344 0.000 1.147 307 Y HN 0.333 nan 8.280 nan 0.000 0.456 308 R N 1.765 122.452 120.500 0.312 0.000 2.905 308 R HA 0.997 5.336 4.340 -0.002 0.000 0.260 308 R C -1.320 175.044 176.300 0.107 0.000 1.086 308 R CA -1.467 54.736 56.100 0.173 0.000 0.978 308 R CB 2.416 32.765 30.300 0.082 0.000 1.215 308 R HN 0.682 nan 8.270 nan 0.000 0.480 309 A N 0.608 123.387 122.820 -0.067 0.000 2.583 309 A HA 0.335 4.654 4.320 -0.002 0.000 0.292 309 A C -1.769 175.651 177.584 -0.274 0.000 1.045 309 A CA -0.785 51.100 52.037 -0.253 0.000 0.672 309 A CB 1.546 20.235 19.000 -0.519 0.000 1.283 309 A HN 0.648 nan 8.150 nan 0.000 0.419 310 E N 0.869 120.906 120.200 -0.272 0.000 2.133 310 E HA 0.579 4.928 4.350 -0.002 0.000 0.274 310 E C -1.109 175.414 176.600 -0.130 0.000 0.930 310 E CA -0.360 55.959 56.400 -0.134 0.000 0.770 310 E CB 1.383 31.058 29.700 -0.040 0.000 1.104 310 E HN 0.511 nan 8.360 nan 0.000 0.403 311 L N 1.538 122.732 121.223 -0.049 0.000 2.334 311 L HA 0.584 4.923 4.340 -0.002 0.000 0.273 311 L C 0.057 177.004 176.870 0.129 0.000 1.013 311 L CA -0.659 54.227 54.840 0.077 0.000 0.816 311 L CB 1.878 43.976 42.059 0.065 0.000 1.278 311 L HN 0.426 nan 8.230 nan 0.000 0.431 312 S N -0.686 115.129 115.700 0.192 0.000 2.697 312 S HA 0.244 4.713 4.470 -0.002 0.000 0.289 312 S C -0.952 173.753 174.600 0.175 0.000 1.149 312 S CA -0.794 57.503 58.200 0.161 0.000 0.850 312 S CB 1.950 65.238 63.200 0.146 0.000 1.151 312 S HN 0.643 nan 8.310 nan 0.000 0.491 313 E N 0.473 120.757 120.200 0.140 0.000 2.653 313 E HA -0.102 4.247 4.350 -0.002 0.000 0.264 313 E C -0.552 176.131 176.600 0.138 0.000 0.949 313 E CA 0.891 57.369 56.400 0.130 0.000 0.953 313 E CB 0.014 29.769 29.700 0.092 0.000 0.925 313 E HN 0.550 nan 8.360 nan 0.000 0.475 314 D N 1.532 122.020 120.400 0.146 0.000 2.837 314 D HA -0.172 4.467 4.640 -0.002 0.000 0.195 314 D C -0.854 175.623 176.300 0.296 0.000 1.033 314 D CA 1.515 55.602 54.000 0.144 0.000 1.021 314 D CB -0.922 39.880 40.800 0.002 0.000 1.101 314 D HN 0.529 nan 8.370 nan 0.000 0.431 315 D N -0.176 120.407 120.400 0.305 0.000 2.372 315 D HA 0.372 5.011 4.640 -0.002 0.000 0.243 315 D C 0.344 176.883 176.300 0.400 0.000 1.121 315 D CA 0.066 54.297 54.000 0.386 0.000 0.898 315 D CB 1.201 42.264 40.800 0.439 0.000 1.202 315 D HN -0.103 nan 8.370 nan 0.000 0.428 316 V N 2.497 122.668 119.914 0.430 0.000 2.769 316 V HA 0.591 4.710 4.120 -0.002 0.000 0.312 316 V C -0.789 175.665 176.094 0.599 0.000 1.061 316 V CA -0.821 61.721 62.300 0.404 0.000 0.931 316 V CB 1.891 33.840 31.823 0.211 0.000 1.010 316 V HN 0.419 nan 8.190 nan 0.000 0.433 317 F N 3.493 123.623 119.950 0.300 0.000 2.615 317 F HA 0.699 5.225 4.527 -0.002 0.000 0.312 317 F C -0.690 175.180 175.800 0.115 0.000 1.119 317 F CA -0.703 57.476 58.000 0.299 0.000 0.979 317 F CB 1.968 41.079 39.000 0.184 0.000 1.266 317 F HN 0.403 nan 8.300 nan 0.000 0.444 318 V N 4.894 124.767 119.914 -0.069 0.000 2.459 318 V HA 0.717 4.836 4.120 -0.002 0.000 0.295 318 V C -1.062 174.841 176.094 -0.318 0.000 1.029 318 V CA -0.550 61.658 62.300 -0.154 0.000 0.874 318 V CB 1.543 33.235 31.823 -0.218 0.000 0.985 318 V HN 0.599 nan 8.190 nan 0.000 0.438 319 I N 7.356 127.712 120.570 -0.356 0.000 2.337 319 I HA 0.501 4.670 4.170 -0.002 0.000 0.285 319 I C -2.231 173.586 176.117 -0.501 0.000 1.041 319 I CA -2.061 58.934 61.300 -0.509 0.000 1.199 319 I CB 1.096 38.652 38.000 -0.740 0.000 1.370 319 I HN 0.510 nan 8.210 nan 0.000 0.470 320 P HA 0.043 nan 4.420 nan 0.000 0.267 320 P C -0.305 176.731 177.300 -0.440 0.000 1.201 320 P CA -0.186 62.478 63.100 -0.727 0.000 0.775 320 P CB 0.544 31.421 31.700 -1.372 0.000 0.854 321 A N 3.039 125.728 122.820 -0.219 0.000 2.546 321 A HA 0.357 4.676 4.320 -0.002 0.000 0.243 321 A C 1.296 178.957 177.584 0.128 0.000 1.063 321 A CA 0.701 52.734 52.037 -0.008 0.000 0.757 321 A CB -1.381 17.628 19.000 0.016 0.000 0.991 321 A HN 0.785 nan 8.150 nan 0.000 0.503 322 A N 1.203 124.163 122.820 0.233 0.000 3.383 322 A HA -0.174 4.144 4.320 -0.002 0.000 0.264 322 A C 0.047 177.716 177.584 0.143 0.000 1.154 322 A CA 1.245 53.410 52.037 0.213 0.000 1.179 322 A CB -2.683 16.372 19.000 0.092 0.000 1.133 322 A HN 1.230 nan 8.150 nan 0.000 0.933 323 Y N 0.108 120.387 120.300 -0.036 0.000 2.336 323 Y HA 0.489 5.038 4.550 -0.001 0.000 0.335 323 Y C -2.089 173.854 175.900 0.071 0.000 1.046 323 Y CA -2.186 55.878 58.100 -0.061 0.000 1.198 323 Y CB 0.369 38.748 38.460 -0.135 0.000 1.182 323 Y HN 0.143 nan 8.280 nan 0.000 0.502 324 P HA 0.213 nan 4.420 nan 0.000 0.275 324 P C -1.060 176.404 177.300 0.274 0.000 1.228 324 P CA 0.011 63.239 63.100 0.214 0.000 0.786 324 P CB 0.524 32.299 31.700 0.124 0.000 0.927 325 F N 0.913 120.799 119.950 -0.108 0.000 2.686 325 F HA 0.782 5.308 4.527 -0.003 0.000 0.311 325 F C -2.011 173.766 175.800 -0.038 0.000 1.128 325 F CA -1.456 56.507 58.000 -0.062 0.000 0.946 325 F CB 0.833 39.807 39.000 -0.043 0.000 1.336 325 F HN 0.235 nan 8.300 nan 0.000 0.457 326 V N 2.022 121.965 119.914 0.048 0.000 2.925 326 V HA 0.842 4.961 4.120 -0.002 0.000 0.311 326 V C -1.903 174.249 176.094 0.096 0.000 1.104 326 V CA -0.745 61.547 62.300 -0.013 0.000 0.954 326 V CB 2.250 34.093 31.823 0.033 0.000 1.022 326 V HN 0.902 nan 8.190 nan 0.000 0.427 327 V N 5.847 125.834 119.914 0.122 0.000 2.444 327 V HA 0.495 4.614 4.120 -0.002 0.000 0.294 327 V C -0.155 176.040 176.094 0.168 0.000 1.022 327 V CA -0.517 61.881 62.300 0.163 0.000 0.850 327 V CB 1.531 33.515 31.823 0.269 0.000 0.992 327 V HN 0.911 nan 8.190 nan 0.000 0.426 328 N N 3.224 121.991 118.700 0.113 0.000 2.558 328 N HA 0.572 5.311 4.740 -0.002 0.000 0.242 328 N C -0.072 175.501 175.510 0.104 0.000 0.979 328 N CA -0.458 52.654 53.050 0.104 0.000 0.931 328 N CB 1.119 39.643 38.487 0.063 0.000 1.122 328 N HN 0.864 nan 8.380 nan 0.000 0.508 329 A N 2.515 125.417 122.820 0.137 0.000 2.444 329 A HA 0.107 4.426 4.320 -0.002 0.000 0.273 329 A C 1.357 178.997 177.584 0.094 0.000 1.136 329 A CA -0.207 51.907 52.037 0.128 0.000 0.799 329 A CB -0.045 19.046 19.000 0.152 0.000 1.081 329 A HN 0.782 nan 8.150 nan 0.000 0.509 330 T N -0.531 114.070 114.554 0.079 0.000 3.100 330 T HA 0.271 4.620 4.350 -0.002 0.000 0.253 330 T C 0.568 175.307 174.700 0.064 0.000 1.118 330 T CA 0.608 62.746 62.100 0.063 0.000 1.058 330 T CB -0.533 68.367 68.868 0.052 0.000 0.953 330 T HN 1.573 nan 8.240 nan 0.000 0.515 331 S N 0.113 115.858 115.700 0.074 0.000 2.542 331 S HA 0.315 4.784 4.470 -0.002 0.000 0.276 331 S C -1.256 173.390 174.600 0.078 0.000 1.148 331 S CA -1.146 57.096 58.200 0.069 0.000 0.886 331 S CB 0.044 63.282 63.200 0.063 0.000 1.109 331 S HN 0.354 nan 8.310 nan 0.000 0.458 332 N N 0.951 119.691 118.700 0.067 0.000 1.923 332 N HA -0.016 4.723 4.740 -0.002 0.000 0.305 332 N C -0.598 174.959 175.510 0.078 0.000 1.339 332 N CA 0.444 53.532 53.050 0.063 0.000 0.825 332 N CB -0.164 38.351 38.487 0.047 0.000 1.095 332 N HN 0.563 nan 8.380 nan 0.000 0.498 333 L N 2.937 124.214 121.223 0.091 0.000 2.333 333 L HA 0.588 4.927 4.340 -0.002 0.000 0.269 333 L C -0.664 176.269 176.870 0.106 0.000 1.010 333 L CA -0.671 54.244 54.840 0.126 0.000 0.818 333 L CB 2.073 44.243 42.059 0.185 0.000 1.306 333 L HN 0.556 nan 8.230 nan 0.000 0.430 334 N N 2.431 121.210 118.700 0.132 0.000 2.503 334 N HA 0.544 5.283 4.740 -0.002 0.000 0.287 334 N C -1.664 173.941 175.510 0.159 0.000 1.096 334 N CA -0.569 52.520 53.050 0.065 0.000 0.936 334 N CB 1.027 39.538 38.487 0.040 0.000 1.570 334 N HN 0.509 nan 8.380 nan 0.000 0.504 335 F N 1.708 121.696 119.950 0.063 0.000 2.598 335 F HA 0.808 5.334 4.527 -0.002 0.000 0.327 335 F C -1.484 174.303 175.800 -0.022 0.000 1.057 335 F CA -1.313 56.721 58.000 0.056 0.000 0.957 335 F CB 1.000 40.060 39.000 0.100 0.000 1.278 335 F HN 0.293 nan 8.300 nan 0.000 0.484 336 L N 2.474 123.835 121.223 0.230 0.000 2.334 336 L HA 0.930 5.269 4.340 -0.002 0.000 0.276 336 L C -1.073 175.860 176.870 0.106 0.000 1.014 336 L CA -0.840 53.942 54.840 -0.096 0.000 0.815 336 L CB 1.391 43.255 42.059 -0.323 0.000 1.268 336 L HN 1.044 nan 8.230 nan 0.000 0.428 337 A N 3.975 126.764 122.820 -0.052 0.000 2.398 337 A HA 0.751 5.070 4.320 -0.002 0.000 0.301 337 A C -1.640 175.871 177.584 -0.122 0.000 1.041 337 A CA -0.346 51.758 52.037 0.111 0.000 0.711 337 A CB 0.693 19.928 19.000 0.392 0.000 1.240 337 A HN 0.532 nan 8.150 nan 0.000 0.420 338 F N 1.354 121.286 119.950 -0.032 0.000 2.427 338 F HA 0.564 5.090 4.527 -0.002 0.000 0.346 338 F C 1.063 176.624 175.800 -0.398 0.000 1.120 338 F CA -0.287 57.628 58.000 -0.141 0.000 1.033 338 F CB 2.328 41.261 39.000 -0.111 0.000 1.126 338 F HN 0.655 nan 8.300 nan 0.000 0.462 339 G N 5.401 113.778 108.800 -0.705 0.000 2.468 339 G HA2 0.531 4.490 3.960 -0.002 0.000 0.320 339 G HA3 0.531 4.490 3.960 -0.002 0.000 0.320 339 G C -0.425 174.060 174.900 -0.693 0.000 1.137 339 G CA -0.452 43.870 45.100 -1.296 0.000 0.984 339 G HN 0.375 nan 8.290 nan 0.000 0.462 340 I N 1.682 121.978 120.570 -0.457 0.000 2.581 340 I HA 0.179 4.348 4.170 -0.002 0.000 0.288 340 I C 1.219 177.220 176.117 -0.192 0.000 1.047 340 I CA -0.208 60.887 61.300 -0.342 0.000 1.374 340 I CB 0.774 38.467 38.000 -0.510 0.000 1.423 340 I HN 0.801 nan 8.210 nan 0.000 0.549 341 N N 2.608 121.261 118.700 -0.078 0.000 2.758 341 N HA -0.217 4.522 4.740 -0.002 0.000 0.248 341 N C 0.999 176.529 175.510 0.033 0.000 1.076 341 N CA 0.480 53.527 53.050 -0.004 0.000 0.696 341 N CB -0.038 38.445 38.487 -0.008 0.000 0.979 341 N HN 0.809 nan 8.380 nan 0.000 0.550 342 A N 0.211 123.059 122.820 0.047 0.000 1.969 342 A HA -0.095 4.224 4.320 -0.002 0.000 0.218 342 A C 0.936 178.640 177.584 0.200 0.000 1.169 342 A CA 0.991 53.141 52.037 0.188 0.000 0.635 342 A CB -0.123 19.028 19.000 0.252 0.000 0.810 342 A HN 0.599 nan 8.150 nan 0.000 0.445 343 E N 0.582 120.858 120.200 0.126 0.000 2.905 343 E HA -0.034 4.315 4.350 -0.002 0.000 0.240 343 E C 0.179 176.836 176.600 0.095 0.000 0.990 343 E CA 0.835 57.294 56.400 0.098 0.000 0.954 343 E CB -0.705 29.037 29.700 0.070 0.000 0.908 343 E HN 0.450 nan 8.360 nan 0.000 0.532 344 N N 1.684 120.437 118.700 0.087 0.000 2.800 344 N HA -0.286 4.453 4.740 -0.002 0.000 0.250 344 N C -0.516 175.047 175.510 0.090 0.000 1.078 344 N CA 1.013 54.106 53.050 0.073 0.000 0.804 344 N CB -1.144 37.379 38.487 0.060 0.000 1.135 344 N HN 0.651 nan 8.380 nan 0.000 0.565 345 N N 0.867 119.646 118.700 0.131 0.000 2.395 345 N HA -0.020 4.719 4.740 -0.002 0.000 0.246 345 N C -0.449 175.119 175.510 0.098 0.000 1.246 345 N CA 0.634 53.776 53.050 0.154 0.000 0.879 345 N CB 0.448 39.100 38.487 0.275 0.000 1.098 345 N HN 0.123 nan 8.380 nan 0.000 0.444 346 Q N 1.921 121.774 119.800 0.089 0.000 2.333 346 Q HA 0.317 4.656 4.340 -0.002 0.000 0.267 346 Q C -0.960 175.045 176.000 0.009 0.000 1.012 346 Q CA -0.462 55.365 55.803 0.040 0.000 0.824 346 Q CB 1.303 30.063 28.738 0.037 0.000 1.290 346 Q HN 0.531 nan 8.270 nan 0.000 0.449 347 R N 2.926 123.420 120.500 -0.011 0.000 2.229 347 R HA 0.474 4.813 4.340 -0.002 0.000 0.332 347 R C -1.052 175.172 176.300 -0.125 0.000 0.989 347 R CA -0.412 55.659 56.100 -0.049 0.000 0.842 347 R CB 0.450 30.756 30.300 0.011 0.000 1.119 347 R HN 0.520 nan 8.270 nan 0.000 0.456 348 N N 3.742 122.200 118.700 -0.403 0.000 2.408 348 N HA 0.300 5.039 4.740 -0.002 0.000 0.280 348 N C -1.389 173.860 175.510 -0.434 0.000 1.002 348 N CA -0.188 52.594 53.050 -0.447 0.000 0.907 348 N CB 0.999 38.980 38.487 -0.845 0.000 1.161 348 N HN 0.333 nan 8.380 nan 0.000 0.488 349 F N 0.743 120.581 119.950 -0.185 0.000 2.440 349 F HA 0.402 4.928 4.527 -0.002 0.000 0.328 349 F C 1.314 177.072 175.800 -0.070 0.000 1.070 349 F CA -0.723 57.206 58.000 -0.118 0.000 1.011 349 F CB 1.367 40.238 39.000 -0.216 0.000 1.226 349 F HN 0.320 nan 8.300 nan 0.000 0.491 350 L N 1.646 122.953 121.223 0.140 0.000 2.664 350 L HA 0.495 4.834 4.340 -0.002 0.000 0.233 350 L C 0.292 177.196 176.870 0.056 0.000 1.113 350 L CA 0.031 54.933 54.840 0.103 0.000 0.896 350 L CB 0.003 42.130 42.059 0.114 0.000 1.163 350 L HN 0.603 nan 8.230 nan 0.000 0.497 351 A N -0.538 122.310 122.820 0.047 0.000 2.569 351 A HA 0.833 5.152 4.320 -0.002 0.000 0.290 351 A C -0.122 177.397 177.584 -0.109 0.000 1.136 351 A CA -0.134 51.886 52.037 -0.028 0.000 0.710 351 A CB 1.170 20.157 19.000 -0.021 0.000 1.303 351 A HN 0.171 nan 8.150 nan 0.000 0.413 352 G N -0.386 108.317 108.800 -0.161 0.000 2.699 352 G HA2 -0.010 3.949 3.960 -0.002 0.000 0.686 352 G HA3 -0.010 3.949 3.960 -0.002 0.000 0.686 352 G C 0.082 174.824 174.900 -0.264 0.000 1.301 352 G CA 0.190 45.126 45.100 -0.272 0.000 0.816 352 G HN 0.793 nan 8.290 nan 0.000 0.595 353 E N 0.248 120.275 120.200 -0.289 0.000 2.051 353 E HA -0.030 4.319 4.350 -0.002 0.000 0.189 353 E C 0.946 177.387 176.600 -0.265 0.000 0.979 353 E CA 0.889 57.154 56.400 -0.225 0.000 0.803 353 E CB 0.078 29.668 29.700 -0.182 0.000 0.761 353 E HN 0.563 nan 8.360 nan 0.000 0.451 354 K N 1.790 121.934 120.400 -0.426 0.000 2.249 354 K HA 0.054 4.373 4.320 -0.002 0.000 0.280 354 K C -0.383 175.958 176.600 -0.432 0.000 1.033 354 K CA -0.213 55.824 56.287 -0.415 0.000 0.946 354 K CB 0.789 33.001 32.500 -0.479 0.000 1.005 354 K HN -0.096 nan 8.250 nan 0.000 0.469 355 D N 1.010 121.306 120.400 -0.175 0.000 2.911 355 D HA -0.190 4.449 4.640 -0.002 0.000 0.227 355 D C -0.353 175.940 176.300 -0.011 0.000 1.164 355 D CA 0.930 54.903 54.000 -0.046 0.000 0.782 355 D CB -1.022 39.819 40.800 0.068 0.000 1.094 355 D HN 0.549 nan 8.370 nan 0.000 0.425 356 N N 0.893 119.553 118.700 -0.066 0.000 2.415 356 N HA 0.106 4.845 4.740 -0.002 0.000 0.250 356 N C 1.185 176.703 175.510 0.013 0.000 1.127 356 N CA 0.022 53.062 53.050 -0.017 0.000 0.945 356 N CB 1.244 39.694 38.487 -0.063 0.000 1.196 356 N HN 0.038 nan 8.380 nan 0.000 0.499 357 V N 4.882 124.818 119.914 0.036 0.000 2.392 357 V HA -0.223 3.896 4.120 -0.002 0.000 0.249 357 V C 1.884 178.024 176.094 0.076 0.000 1.059 357 V CA 1.787 64.118 62.300 0.051 0.000 1.051 357 V CB -0.094 31.768 31.823 0.066 0.000 0.658 357 V HN 0.547 nan 8.190 nan 0.000 0.455 358 V N 0.385 120.355 119.914 0.093 0.000 2.380 358 V HA -0.269 3.850 4.120 -0.002 0.000 0.251 358 V C 2.662 178.807 176.094 0.086 0.000 1.063 358 V CA 2.440 64.812 62.300 0.120 0.000 1.055 358 V CB -1.018 30.875 31.823 0.117 0.000 0.657 358 V HN 0.501 nan 8.190 nan 0.000 0.455 359 R N -0.212 120.312 120.500 0.040 0.000 2.285 359 R HA -0.084 4.255 4.340 -0.002 0.000 0.213 359 R C 2.094 178.409 176.300 0.025 0.000 1.068 359 R CA 0.665 56.776 56.100 0.019 0.000 1.004 359 R CB -0.110 30.181 30.300 -0.014 0.000 0.873 359 R HN 0.554 nan 8.270 nan 0.000 0.467 360 Q N 0.115 119.937 119.800 0.036 0.000 2.424 360 Q HA 0.129 4.468 4.340 -0.002 0.000 0.204 360 Q C 0.689 176.715 176.000 0.042 0.000 0.933 360 Q CA 0.288 56.111 55.803 0.033 0.000 0.929 360 Q CB 0.292 29.049 28.738 0.032 0.000 1.037 360 Q HN 0.328 nan 8.270 nan 0.000 0.511 361 I N 2.454 123.060 120.570 0.061 0.000 2.618 361 I HA -0.055 4.114 4.170 -0.002 0.000 0.284 361 I C 0.585 176.735 176.117 0.055 0.000 1.146 361 I CA 0.019 61.358 61.300 0.065 0.000 1.425 361 I CB 0.394 38.453 38.000 0.098 0.000 1.383 361 I HN -0.055 nan 8.210 nan 0.000 0.562 362 E N 5.767 125.991 120.200 0.040 0.000 2.481 362 E HA -0.058 4.291 4.350 -0.002 0.000 0.263 362 E C 0.915 177.540 176.600 0.042 0.000 0.992 362 E CA 0.031 56.451 56.400 0.033 0.000 0.938 362 E CB 0.603 30.317 29.700 0.024 0.000 0.933 362 E HN 0.466 nan 8.360 nan 0.000 0.453 363 R N 2.293 122.814 120.500 0.035 0.000 2.112 363 R HA -0.284 4.055 4.340 -0.002 0.000 0.242 363 R C 2.128 178.454 176.300 0.043 0.000 1.137 363 R CA 1.815 57.939 56.100 0.039 0.000 0.944 363 R CB -0.264 30.051 30.300 0.026 0.000 0.857 363 R HN 0.469 nan 8.270 nan 0.000 0.435 364 Q N 0.092 119.910 119.800 0.030 0.000 2.112 364 Q HA -0.120 4.219 4.340 -0.002 0.000 0.206 364 Q C 2.164 178.179 176.000 0.025 0.000 0.987 364 Q CA 1.512 57.330 55.803 0.025 0.000 0.858 364 Q CB -0.347 28.400 28.738 0.015 0.000 0.905 364 Q HN 0.185 nan 8.270 nan 0.000 0.420 365 V N 0.568 120.497 119.914 0.024 0.000 2.667 365 V HA -0.217 3.902 4.120 -0.002 0.000 0.252 365 V C 2.017 178.123 176.094 0.021 0.000 1.065 365 V CA 1.530 63.835 62.300 0.009 0.000 1.083 365 V CB -0.507 31.317 31.823 0.002 0.000 0.692 365 V HN 0.406 nan 8.190 nan 0.000 0.468 366 Q N -0.081 119.771 119.800 0.086 0.000 2.167 366 Q HA -0.248 4.091 4.340 -0.002 0.000 0.202 366 Q C 2.259 178.389 176.000 0.216 0.000 0.970 366 Q CA 1.695 57.627 55.803 0.215 0.000 0.855 366 Q CB -0.078 28.801 28.738 0.234 0.000 0.911 366 Q HN 0.727 nan 8.270 nan 0.000 0.438 367 E N 0.513 120.782 120.200 0.114 0.000 2.051 367 E HA -0.191 4.158 4.350 -0.002 0.000 0.192 367 E C 1.778 178.414 176.600 0.059 0.000 0.991 367 E CA 0.858 57.311 56.400 0.088 0.000 0.799 367 E CB 0.067 29.798 29.700 0.051 0.000 0.748 367 E HN 0.133 nan 8.360 nan 0.000 0.449 368 L N 0.542 121.776 121.223 0.018 0.000 2.005 368 L HA -0.040 4.299 4.340 -0.002 0.000 0.207 368 L C 2.543 179.372 176.870 -0.068 0.000 1.072 368 L CA 1.982 56.810 54.840 -0.019 0.000 0.744 368 L CB -1.738 40.302 42.059 -0.032 0.000 0.895 368 L HN 0.308 nan 8.230 nan 0.000 0.433 369 A N -1.382 121.346 122.820 -0.153 0.000 2.019 369 A HA -0.114 4.205 4.320 -0.002 0.000 0.219 369 A C 0.855 178.144 177.584 -0.492 0.000 1.164 369 A CA 0.861 52.672 52.037 -0.376 0.000 0.644 369 A CB -0.422 18.227 19.000 -0.585 0.000 0.805 369 A HN 0.260 nan 8.150 nan 0.000 0.449 370 F N -1.665 118.284 119.950 -0.001 0.000 2.538 370 F HA 0.415 4.945 4.527 0.004 0.000 0.325 370 F C -1.250 174.548 175.800 -0.003 0.000 1.066 370 F CA -2.158 55.841 58.000 -0.002 0.000 0.946 370 F CB 1.429 40.428 39.000 -0.001 0.000 1.199 370 F HN -0.144 nan 8.300 nan 0.000 0.473 371 P HA -0.012 nan 4.420 nan 0.000 0.220 371 P C 0.620 177.973 177.300 0.089 0.000 1.148 371 P CA 0.719 63.882 63.100 0.105 0.000 0.803 371 P CB 0.085 31.834 31.700 0.081 0.000 0.782 372 G N 0.428 109.291 108.800 0.105 0.000 2.580 372 G HA2 0.344 4.303 3.960 -0.002 0.000 0.278 372 G HA3 0.344 4.303 3.960 -0.002 0.000 0.278 372 G C 0.265 175.205 174.900 0.066 0.000 1.212 372 G CA -0.009 45.124 45.100 0.055 0.000 0.939 372 G HN 0.296 nan 8.290 nan 0.000 0.513 373 S N -0.871 114.851 115.700 0.036 0.000 2.632 373 S HA 0.493 4.962 4.470 -0.002 0.000 0.267 373 S C 1.760 176.385 174.600 0.042 0.000 1.193 373 S CA 0.327 58.549 58.200 0.037 0.000 1.003 373 S CB 0.989 64.200 63.200 0.019 0.000 1.073 373 S HN 1.208 nan 8.310 nan 0.000 0.553 374 A N -0.231 122.611 122.820 0.037 0.000 1.930 374 A HA 0.010 4.329 4.320 -0.002 0.000 0.215 374 A C 2.342 179.933 177.584 0.011 0.000 1.176 374 A CA 1.091 53.150 52.037 0.036 0.000 0.632 374 A CB -1.084 17.935 19.000 0.032 0.000 0.819 374 A HN 0.846 nan 8.150 nan 0.000 0.445 375 Q N -0.338 119.464 119.800 0.004 0.000 2.119 375 Q HA -0.177 4.161 4.340 -0.002 0.000 0.201 375 Q C 1.268 177.255 176.000 -0.022 0.000 0.972 375 Q CA 1.473 57.271 55.803 -0.008 0.000 0.847 375 Q CB -0.126 28.608 28.738 -0.007 0.000 0.903 375 Q HN 0.605 nan 8.270 nan 0.000 0.433 376 D N -0.313 120.074 120.400 -0.022 0.000 2.097 376 D HA -0.129 4.510 4.640 -0.002 0.000 0.195 376 D C 1.963 178.218 176.300 -0.075 0.000 0.989 376 D CA 0.973 54.948 54.000 -0.040 0.000 0.827 376 D CB -0.180 40.602 40.800 -0.031 0.000 0.966 376 D HN 0.064 nan 8.370 nan 0.000 0.456 377 V N 1.241 121.103 119.914 -0.086 0.000 2.358 377 V HA -0.200 3.919 4.120 -0.002 0.000 0.246 377 V C 2.264 178.288 176.094 -0.117 0.000 1.047 377 V CA 1.605 63.807 62.300 -0.163 0.000 1.035 377 V CB -0.469 31.261 31.823 -0.154 0.000 0.658 377 V HN 0.182 nan 8.190 nan 0.000 0.452 378 E N -0.236 119.927 120.200 -0.062 0.000 2.106 378 E HA -0.209 4.140 4.350 -0.002 0.000 0.192 378 E C 2.435 179.002 176.600 -0.054 0.000 0.984 378 E CA 0.900 57.271 56.400 -0.048 0.000 0.806 378 E CB -0.158 29.527 29.700 -0.025 0.000 0.750 378 E HN 0.429 nan 8.360 nan 0.000 0.458 379 R N 0.896 121.365 120.500 -0.053 0.000 2.075 379 R HA -0.078 4.261 4.340 -0.002 0.000 0.232 379 R C 2.381 178.643 176.300 -0.063 0.000 1.126 379 R CA 0.760 56.830 56.100 -0.050 0.000 0.963 379 R CB -0.168 30.106 30.300 -0.042 0.000 0.858 379 R HN 0.214 nan 8.270 nan 0.000 0.435 380 L N 0.986 122.160 121.223 -0.082 0.000 2.056 380 L HA -0.122 4.217 4.340 -0.002 0.000 0.207 380 L C 2.025 178.837 176.870 -0.097 0.000 1.078 380 L CA 1.264 56.047 54.840 -0.094 0.000 0.749 380 L CB -0.155 41.827 42.059 -0.127 0.000 0.901 380 L HN 0.338 nan 8.230 nan 0.000 0.433 381 L N -0.333 120.828 121.223 -0.103 0.000 2.465 381 L HA -0.171 4.168 4.340 -0.002 0.000 0.224 381 L C 2.086 178.909 176.870 -0.079 0.000 1.145 381 L CA 0.632 55.416 54.840 -0.093 0.000 0.834 381 L CB -0.326 41.681 42.059 -0.086 0.000 0.944 381 L HN 0.158 nan 8.230 nan 0.000 0.451 382 K N 0.074 120.432 120.400 -0.070 0.000 2.353 382 K HA 0.044 4.363 4.320 -0.002 0.000 0.195 382 K C 1.806 178.368 176.600 -0.063 0.000 1.031 382 K CA 0.315 56.563 56.287 -0.065 0.000 1.079 382 K CB 0.286 32.755 32.500 -0.053 0.000 0.857 382 K HN 0.010 nan 8.250 nan 0.000 0.535 383 K N 0.096 120.458 120.400 -0.063 0.000 2.057 383 K HA -0.138 4.181 4.320 -0.002 0.000 0.207 383 K C 0.480 177.044 176.600 -0.061 0.000 1.049 383 K CA 0.911 57.164 56.287 -0.056 0.000 0.931 383 K CB 0.009 32.476 32.500 -0.055 0.000 0.714 383 K HN 0.032 nan 8.250 nan 0.000 0.440 384 Q N 1.558 121.315 119.800 -0.073 0.000 2.348 384 Q HA -0.017 4.322 4.340 -0.002 0.000 0.251 384 Q C 0.278 176.223 176.000 -0.091 0.000 1.113 384 Q CA 0.244 55.997 55.803 -0.082 0.000 0.902 384 Q CB 0.650 29.332 28.738 -0.095 0.000 1.333 384 Q HN -0.025 nan 8.270 nan 0.000 0.457 385 R N 2.521 122.976 120.500 -0.074 0.000 2.193 385 R HA 0.080 4.419 4.340 -0.002 0.000 0.213 385 R C 0.018 176.265 176.300 -0.087 0.000 1.055 385 R CA 0.616 56.673 56.100 -0.071 0.000 0.995 385 R CB 0.050 30.323 30.300 -0.044 0.000 0.893 385 R HN 0.656 nan 8.270 nan 0.000 0.459 386 E N 0.100 120.245 120.200 -0.091 0.000 2.849 386 E HA 0.303 4.652 4.350 -0.002 0.000 0.257 386 E C -0.385 176.078 176.600 -0.230 0.000 1.306 386 E CA -0.361 55.978 56.400 -0.101 0.000 1.058 386 E CB 0.809 30.497 29.700 -0.019 0.000 1.249 386 E HN -0.152 nan 8.360 nan 0.000 0.638 387 S N -1.562 113.959 115.700 -0.299 0.000 2.579 387 S HA 0.288 4.757 4.470 -0.002 0.000 0.272 387 S C -0.739 173.434 174.600 -0.712 0.000 1.141 387 S CA -0.700 57.077 58.200 -0.705 0.000 0.843 387 S CB 0.738 63.310 63.200 -1.047 0.000 1.122 387 S HN 0.793 nan 8.310 nan 0.000 0.468 388 Y N -0.663 119.136 120.300 -0.836 0.000 2.716 388 Y HA -0.370 4.179 4.550 -0.002 0.000 0.487 388 Y C 0.137 175.640 175.900 -0.662 0.000 1.036 388 Y CA 1.863 59.296 58.100 -1.113 0.000 3.083 388 Y CB -1.078 36.676 38.460 -1.177 0.000 0.923 388 Y HN 0.573 nan 8.280 nan 0.000 0.569 389 F N 0.205 120.192 119.950 0.062 0.000 2.495 389 F HA 0.613 5.139 4.527 -0.001 0.000 0.327 389 F C 0.095 175.920 175.800 0.041 0.000 1.103 389 F CA -0.915 57.161 58.000 0.127 0.000 0.949 389 F CB 1.943 41.089 39.000 0.243 0.000 1.142 389 F HN -0.036 nan 8.300 nan 0.000 0.457 390 V N -1.100 118.873 119.914 0.099 0.000 3.078 390 V HA 0.571 4.690 4.120 -0.002 0.000 0.311 390 V C -1.056 174.713 176.094 -0.543 0.000 1.138 390 V CA -0.931 61.226 62.300 -0.238 0.000 1.007 390 V CB 2.024 33.751 31.823 -0.160 0.000 1.045 390 V HN 0.633 nan 8.190 nan 0.000 0.432 391 D N 2.485 122.302 120.400 -0.972 0.000 2.342 391 D HA 0.529 5.168 4.640 -0.002 0.000 0.260 391 D C 0.482 176.592 176.300 -0.317 0.000 1.278 391 D CA 0.806 54.300 54.000 -0.842 0.000 0.910 391 D CB 1.071 41.385 40.800 -0.809 0.000 1.079 391 D HN 1.098 nan 8.370 nan 0.000 0.496 392 A N 0.000 122.714 122.820 -0.177 0.000 2.254 392 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 392 A CA 0.000 51.993 52.037 -0.074 0.000 0.836 392 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 392 A HN 0.000 nan 8.150 nan 0.000 0.486