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 1gsj_1_A DATA FIRST_RESID 3 DATA SEQUENCE NPLIIKLGGV LLDSEEALER LFSALVNYRE SHQRPLVIVH GGGCVVDELX DATA SEQUENCE KGLNLPVKKK NGLRVTPADQ IDIITGALAG TANKTLLAWA KKHQIAAVGL DATA SEQUENCE FLGDGDSVKV TQLDEELGHV GLAQPGSPKL INSLLENGYL PVVSSIGVTD DATA SEQUENCE EGQLXNVNAD QAATALAATL GADLILLSDV SGILDGKGQR IAEXTAAKAE DATA SEQUENCE QLIEQGIITD GXIVKVNAAL DAARTLGRPV DIASWRHAEQ LPALFNGXPX DATA SEQUENCE GTRILA 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.528 175.510 0.030 0.000 1.280 3 N CA 0.000 53.065 53.050 0.024 0.000 0.885 3 N CB 0.000 38.500 38.487 0.022 0.000 1.341 4 P HA 0.168 nan 4.420 nan 0.000 0.274 4 P C -1.195 176.108 177.300 0.006 0.000 1.256 4 P CA -0.496 62.617 63.100 0.022 0.000 0.795 4 P CB 1.019 32.728 31.700 0.014 0.000 1.038 5 L N 1.207 122.422 121.223 -0.013 0.000 2.325 5 L HA 0.472 4.810 4.340 -0.003 0.000 0.281 5 L C -0.644 176.160 176.870 -0.111 0.000 1.004 5 L CA -0.629 54.171 54.840 -0.066 0.000 0.823 5 L CB 0.448 42.441 42.059 -0.110 0.000 1.236 5 L HN 0.202 nan 8.230 nan 0.000 0.415 6 I N 6.345 126.856 120.570 -0.098 0.000 2.331 6 I HA 0.345 4.513 4.170 -0.003 0.000 0.292 6 I C -0.401 175.633 176.117 -0.138 0.000 0.998 6 I CA -0.262 60.977 61.300 -0.102 0.000 1.267 6 I CB 1.167 39.130 38.000 -0.063 0.000 1.386 6 I HN 0.525 nan 8.210 nan 0.000 0.476 7 I N 7.201 127.663 120.570 -0.180 0.000 2.354 7 I HA 0.268 4.436 4.170 -0.003 0.000 0.286 7 I C 0.070 176.120 176.117 -0.112 0.000 1.007 7 I CA -0.702 60.480 61.300 -0.197 0.000 1.167 7 I CB 1.206 38.985 38.000 -0.368 0.000 1.320 7 I HN 0.444 nan 8.210 nan 0.000 0.458 8 K N 8.237 128.603 120.400 -0.057 0.000 2.227 8 K HA 0.555 4.873 4.320 -0.003 0.000 0.280 8 K C -1.275 175.328 176.600 0.004 0.000 1.041 8 K CA -0.370 55.904 56.287 -0.020 0.000 0.905 8 K CB 1.018 33.512 32.500 -0.010 0.000 1.068 8 K HN 0.591 nan 8.250 nan 0.000 0.470 9 L N 2.542 123.770 121.223 0.010 0.000 2.334 9 L HA 0.723 5.061 4.340 -0.003 0.000 0.273 9 L C 0.618 177.495 176.870 0.011 0.000 1.013 9 L CA -0.775 54.057 54.840 -0.012 0.000 0.816 9 L CB 2.115 44.129 42.059 -0.075 0.000 1.278 9 L HN 0.896 nan 8.230 nan 0.000 0.431 10 G N -0.207 108.582 108.800 -0.019 0.000 2.494 10 G HA2 0.579 4.538 3.960 -0.003 0.000 0.308 10 G HA3 0.579 4.538 3.960 -0.003 0.000 0.308 10 G C -0.426 174.488 174.900 0.024 0.000 1.263 10 G CA 0.152 45.259 45.100 0.013 0.000 0.840 10 G HN 1.029 nan 8.290 nan 0.000 0.479 11 G N -1.903 106.943 108.800 0.078 0.000 2.562 11 G HA2 0.012 3.971 3.960 -0.003 0.000 0.250 11 G HA3 0.012 3.971 3.960 -0.003 0.000 0.250 11 G C 0.888 175.834 174.900 0.076 0.000 1.269 11 G CA 0.790 45.976 45.100 0.142 0.000 0.919 11 G HN 1.658 nan 8.290 nan 0.000 0.574 12 V N 1.230 121.251 119.914 0.177 0.000 3.510 12 V HA 0.050 4.169 4.120 -0.003 0.000 0.270 12 V C 2.702 178.728 176.094 -0.113 0.000 1.201 12 V CA 1.676 64.034 62.300 0.097 0.000 1.166 12 V CB -0.217 31.721 31.823 0.192 0.000 0.825 12 V HN 0.777 nan 8.190 nan 0.000 0.484 13 L N 0.556 121.473 121.223 -0.510 0.000 2.051 13 L HA -0.210 4.129 4.340 -0.003 0.000 0.214 13 L C 2.097 178.597 176.870 -0.616 0.000 1.076 13 L CA 2.168 56.277 54.840 -1.219 0.000 0.758 13 L CB -0.444 40.705 42.059 -1.516 0.000 0.890 13 L HN 0.303 nan 8.230 nan 0.000 0.433 14 L N -0.726 120.273 121.223 -0.373 0.000 2.362 14 L HA -0.136 4.202 4.340 -0.003 0.000 0.219 14 L C 1.549 178.329 176.870 -0.149 0.000 1.134 14 L CA 0.702 55.398 54.840 -0.240 0.000 0.807 14 L CB -0.756 41.213 42.059 -0.151 0.000 0.927 14 L HN 0.318 nan 8.230 nan 0.000 0.447 15 D N -0.845 119.481 120.400 -0.123 0.000 2.349 15 D HA 0.004 4.642 4.640 -0.003 0.000 0.215 15 D C 0.759 177.038 176.300 -0.035 0.000 1.016 15 D CA 0.443 54.415 54.000 -0.046 0.000 0.870 15 D CB 0.554 41.350 40.800 -0.006 0.000 0.917 15 D HN 0.028 nan 8.370 nan 0.000 0.524 16 S N 0.726 116.370 115.700 -0.095 0.000 2.566 16 S HA 0.126 4.594 4.470 -0.003 0.000 0.324 16 S C 1.068 175.606 174.600 -0.103 0.000 1.081 16 S CA -0.624 57.544 58.200 -0.054 0.000 1.105 16 S CB 1.140 64.337 63.200 -0.005 0.000 0.981 16 S HN -0.116 nan 8.310 nan 0.000 0.464 17 E N 3.261 123.462 120.200 0.002 0.000 2.106 17 E HA -0.153 4.195 4.350 -0.003 0.000 0.192 17 E C 1.543 178.160 176.600 0.027 0.000 0.984 17 E CA 0.874 57.321 56.400 0.078 0.000 0.806 17 E CB -0.052 29.788 29.700 0.233 0.000 0.750 17 E HN 0.882 nan 8.360 nan 0.000 0.458 18 E N 0.819 121.050 120.200 0.053 0.000 2.051 18 E HA -0.162 4.187 4.350 -0.003 0.000 0.192 18 E C 2.034 178.647 176.600 0.022 0.000 0.991 18 E CA 1.017 57.459 56.400 0.069 0.000 0.799 18 E CB -0.001 29.747 29.700 0.080 0.000 0.748 18 E HN 0.163 nan 8.360 nan 0.000 0.449 19 A N 1.002 123.818 122.820 -0.006 0.000 1.902 19 A HA -0.158 4.161 4.320 -0.003 0.000 0.217 19 A C 2.204 179.694 177.584 -0.156 0.000 1.181 19 A CA 1.127 53.165 52.037 0.002 0.000 0.623 19 A CB -0.652 18.376 19.000 0.047 0.000 0.818 19 A HN 0.301 nan 8.150 nan 0.000 0.443 20 L N -0.925 120.065 121.223 -0.388 0.000 2.046 20 L HA -0.198 4.140 4.340 -0.003 0.000 0.208 20 L C 2.680 179.279 176.870 -0.452 0.000 1.077 20 L CA 1.732 56.169 54.840 -0.673 0.000 0.747 20 L CB -0.423 40.706 42.059 -1.549 0.000 0.896 20 L HN 0.503 nan 8.230 nan 0.000 0.432 21 E N 0.351 120.390 120.200 -0.268 0.000 2.031 21 E HA -0.207 4.142 4.350 -0.003 0.000 0.193 21 E C 2.323 179.030 176.600 0.178 0.000 0.994 21 E CA 1.332 57.864 56.400 0.219 0.000 0.800 21 E CB 0.017 29.930 29.700 0.354 0.000 0.752 21 E HN 0.101 nan 8.360 nan 0.000 0.447 22 R N 0.069 120.631 120.500 0.103 0.000 2.096 22 R HA -0.120 4.218 4.340 -0.003 0.000 0.235 22 R C 2.438 178.780 176.300 0.069 0.000 1.127 22 R CA 1.149 57.307 56.100 0.096 0.000 0.968 22 R CB -1.153 29.195 30.300 0.079 0.000 0.861 22 R HN 0.321 nan 8.270 nan 0.000 0.440 23 L N -0.021 121.223 121.223 0.034 0.000 1.994 23 L HA -0.072 4.266 4.340 -0.003 0.000 0.208 23 L C 2.010 178.842 176.870 -0.063 0.000 1.071 23 L CA 1.691 56.528 54.840 -0.005 0.000 0.745 23 L CB -0.658 41.349 42.059 -0.086 0.000 0.892 23 L HN -0.053 nan 8.230 nan 0.000 0.431 24 F N -0.670 119.183 119.950 -0.162 0.000 2.293 24 F HA -0.147 4.378 4.527 -0.002 0.000 0.300 24 F C 2.901 178.569 175.800 -0.220 0.000 1.086 24 F CA 1.466 59.300 58.000 -0.276 0.000 1.375 24 F CB -0.832 37.819 39.000 -0.583 0.000 1.045 24 F HN 0.245 nan 8.300 nan 0.000 0.516 25 S N 0.032 115.770 115.700 0.063 0.000 2.356 25 S HA -0.185 4.284 4.470 -0.003 0.000 0.223 25 S C 2.341 177.029 174.600 0.147 0.000 1.032 25 S CA 1.224 59.524 58.200 0.168 0.000 1.005 25 S CB -0.486 62.829 63.200 0.192 0.000 0.867 25 S HN 0.283 nan 8.310 nan 0.000 0.449 26 A N 1.218 124.114 122.820 0.127 0.000 1.969 26 A HA 0.141 4.459 4.320 -0.003 0.000 0.218 26 A C 2.225 179.976 177.584 0.278 0.000 1.169 26 A CA 1.202 53.346 52.037 0.179 0.000 0.635 26 A CB -0.665 18.400 19.000 0.107 0.000 0.810 26 A HN 0.586 nan 8.150 nan 0.000 0.445 27 L N -0.815 120.498 121.223 0.151 0.000 2.056 27 L HA -0.133 4.205 4.340 -0.003 0.000 0.207 27 L C 2.523 179.467 176.870 0.123 0.000 1.078 27 L CA 0.924 55.781 54.840 0.028 0.000 0.749 27 L CB -0.588 41.318 42.059 -0.255 0.000 0.901 27 L HN 0.233 nan 8.230 nan 0.000 0.433 28 V N 0.413 120.410 119.914 0.138 0.000 2.261 28 V HA -0.312 3.806 4.120 -0.003 0.000 0.246 28 V C 2.267 178.465 176.094 0.173 0.000 1.047 28 V CA 2.287 64.690 62.300 0.171 0.000 1.015 28 V CB -0.715 31.238 31.823 0.216 0.000 0.642 28 V HN 0.539 nan 8.190 nan 0.000 0.446 29 N N -0.631 118.180 118.700 0.186 0.000 2.104 29 N HA -0.275 4.464 4.740 -0.003 0.000 0.190 29 N C 1.843 177.481 175.510 0.214 0.000 1.024 29 N CA 2.134 55.291 53.050 0.179 0.000 0.853 29 N CB -0.390 38.202 38.487 0.175 0.000 1.008 29 N HN 0.597 nan 8.380 nan 0.000 0.424 30 Y N 0.854 121.235 120.300 0.136 0.000 2.114 30 Y HA -0.090 4.458 4.550 -0.003 0.000 0.284 30 Y C 2.376 178.354 175.900 0.130 0.000 1.143 30 Y CA 1.685 59.845 58.100 0.101 0.000 1.135 30 Y CB -0.333 38.107 38.460 -0.033 0.000 0.980 30 Y HN -0.006 nan 8.280 nan 0.000 0.499 31 R N 0.117 120.731 120.500 0.189 0.000 2.103 31 R HA -0.168 4.171 4.340 -0.003 0.000 0.242 31 R C 1.713 178.030 176.300 0.028 0.000 1.142 31 R CA 1.674 57.831 56.100 0.096 0.000 0.960 31 R CB -0.198 30.180 30.300 0.130 0.000 0.858 31 R HN 0.356 nan 8.270 nan 0.000 0.439 32 E N -0.304 119.930 120.200 0.057 0.000 2.502 32 E HA -0.027 4.321 4.350 -0.003 0.000 0.194 32 E C 0.825 177.429 176.600 0.007 0.000 1.062 32 E CA 0.669 57.091 56.400 0.036 0.000 0.867 32 E CB 0.597 30.332 29.700 0.057 0.000 0.888 32 E HN 0.356 nan 8.360 nan 0.000 0.510 33 S N -1.190 114.509 115.700 -0.000 0.000 2.847 33 S HA 0.195 4.663 4.470 -0.003 0.000 0.254 33 S C -0.004 174.413 174.600 -0.306 0.000 1.039 33 S CA -0.541 57.611 58.200 -0.080 0.000 1.113 33 S CB 0.113 63.304 63.200 -0.015 0.000 1.092 33 S HN 0.071 nan 8.310 nan 0.000 0.620 34 H N 0.557 119.431 119.070 -0.326 0.000 2.930 34 H HA 0.558 5.112 4.556 -0.003 0.000 0.371 34 H C 0.072 175.269 175.328 -0.219 0.000 1.169 34 H CA -0.675 55.149 56.048 -0.373 0.000 1.157 34 H CB 1.373 30.619 29.762 -0.860 0.000 1.789 34 H HN -0.130 nan 8.280 nan 0.000 0.547 35 Q N 0.808 120.593 119.800 -0.026 0.000 2.402 35 Q HA 0.060 4.398 4.340 -0.003 0.000 0.206 35 Q C 0.422 176.444 176.000 0.036 0.000 0.919 35 Q CA 0.137 55.938 55.803 -0.003 0.000 0.923 35 Q CB 0.472 29.203 28.738 -0.012 0.000 1.048 35 Q HN 0.428 nan 8.270 nan 0.000 0.515 36 R N 3.288 123.833 120.500 0.075 0.000 2.343 36 R HA 0.087 4.425 4.340 -0.003 0.000 0.326 36 R C -2.180 174.199 176.300 0.131 0.000 1.055 36 R CA -1.196 54.971 56.100 0.112 0.000 0.961 36 R CB 0.375 30.780 30.300 0.176 0.000 0.978 36 R HN -0.080 nan 8.270 nan 0.000 0.443 37 P HA -0.008 nan 4.420 nan 0.000 0.268 37 P C -0.608 176.733 177.300 0.069 0.000 1.205 37 P CA 0.166 63.312 63.100 0.077 0.000 0.771 37 P CB 0.869 32.600 31.700 0.052 0.000 0.858 38 L N 2.758 124.014 121.223 0.056 0.000 2.360 38 L HA 0.542 4.880 4.340 -0.003 0.000 0.271 38 L C 0.156 177.011 176.870 -0.026 0.000 1.057 38 L CA -0.984 53.842 54.840 -0.022 0.000 0.803 38 L CB 1.600 43.614 42.059 -0.076 0.000 1.207 38 L HN 0.148 nan 8.230 nan 0.000 0.445 39 V N 3.394 123.270 119.914 -0.064 0.000 2.733 39 V HA 0.445 4.563 4.120 -0.003 0.000 0.306 39 V C -0.371 175.682 176.094 -0.069 0.000 1.084 39 V CA -0.381 61.897 62.300 -0.037 0.000 0.905 39 V CB 2.362 34.172 31.823 -0.021 0.000 1.010 39 V HN 0.491 nan 8.190 nan 0.000 0.424 40 I N 4.351 124.898 120.570 -0.037 0.000 2.441 40 I HA 0.625 4.793 4.170 -0.003 0.000 0.295 40 I C -0.759 175.368 176.117 0.017 0.000 0.994 40 I CA -0.848 60.430 61.300 -0.037 0.000 1.144 40 I CB 2.110 40.094 38.000 -0.026 0.000 1.314 40 I HN 0.265 nan 8.210 nan 0.000 0.445 41 V N 5.265 125.181 119.914 0.003 0.000 2.680 41 V HA 0.483 4.601 4.120 -0.003 0.000 0.309 41 V C -0.915 175.197 176.094 0.029 0.000 1.052 41 V CA -0.610 61.682 62.300 -0.013 0.000 0.908 41 V CB 1.958 33.752 31.823 -0.048 0.000 1.001 41 V HN 0.914 nan 8.190 nan 0.000 0.431 42 H N 1.289 120.352 119.070 -0.012 0.000 2.980 42 H HA 0.894 5.448 4.556 -0.003 0.000 0.367 42 H C -0.011 175.315 175.328 -0.004 0.000 1.206 42 H CA -0.085 55.953 56.048 -0.017 0.000 1.126 42 H CB 1.914 31.665 29.762 -0.018 0.000 1.838 42 H HN 0.700 nan 8.280 nan 0.000 0.552 43 G N -0.720 108.137 108.800 0.095 0.000 3.410 43 G HA2 0.501 4.459 3.960 -0.003 0.000 0.189 43 G HA3 0.501 4.459 3.960 -0.003 0.000 0.189 43 G C 0.279 175.278 174.900 0.165 0.000 1.404 43 G CA -0.962 44.173 45.100 0.058 0.000 0.898 43 G HN 1.617 nan 8.290 nan 0.000 0.650 44 G N -1.680 107.174 108.800 0.090 0.000 2.507 44 G HA2 0.292 4.250 3.960 -0.003 0.000 0.225 44 G HA3 0.292 4.250 3.960 -0.003 0.000 0.225 44 G C 1.012 175.941 174.900 0.047 0.000 1.078 44 G CA 0.534 45.678 45.100 0.073 0.000 0.939 44 G HN 1.357 nan 8.290 nan 0.000 0.538 45 G N 0.006 108.830 108.800 0.041 0.000 2.499 45 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.221 45 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.221 45 G C 2.178 177.096 174.900 0.029 0.000 1.109 45 G CA 2.204 47.324 45.100 0.034 0.000 0.749 45 G HN 1.218 nan 8.290 nan 0.000 0.568 46 C N -0.074 119.242 119.300 0.026 0.000 2.418 46 C HA -0.072 4.386 4.460 -0.003 0.000 0.280 46 C C 2.958 177.956 174.990 0.013 0.000 1.223 46 C CA 1.453 60.481 59.018 0.017 0.000 1.736 46 C CB -1.040 26.699 27.740 -0.002 0.000 2.056 46 C HN 0.255 nan 8.230 nan 0.000 0.459 47 V N 0.869 120.790 119.914 0.011 0.000 2.515 47 V HA -0.118 4.001 4.120 -0.003 0.000 0.250 47 V C 2.510 178.614 176.094 0.018 0.000 1.058 47 V CA 2.011 64.318 62.300 0.012 0.000 1.064 47 V CB -0.564 31.267 31.823 0.013 0.000 0.675 47 V HN 0.597 nan 8.190 nan 0.000 0.461 48 V N -0.035 119.894 119.914 0.024 0.000 2.302 48 V HA -0.176 3.942 4.120 -0.003 0.000 0.243 48 V C 2.277 178.382 176.094 0.019 0.000 1.036 48 V CA 1.975 64.288 62.300 0.023 0.000 1.020 48 V CB -0.617 31.223 31.823 0.027 0.000 0.657 48 V HN 0.490 nan 8.190 nan 0.000 0.453 49 D N 0.219 120.631 120.400 0.020 0.000 2.104 49 D HA -0.180 4.458 4.640 -0.003 0.000 0.194 49 D C 2.213 178.523 176.300 0.016 0.000 0.994 49 D CA 1.460 55.471 54.000 0.019 0.000 0.830 49 D CB -0.238 40.575 40.800 0.021 0.000 0.959 49 D HN 0.545 nan 8.370 nan 0.000 0.452 50 E N -0.137 120.073 120.200 0.016 0.000 2.118 50 E HA -0.128 4.220 4.350 -0.003 0.000 0.195 50 E C 1.015 177.622 176.600 0.012 0.000 0.992 50 E CA 0.060 56.468 56.400 0.014 0.000 0.804 50 E CB 0.005 29.714 29.700 0.013 0.000 0.741 50 E HN 0.117 nan 8.360 nan 0.000 0.458 54 G N 2.214 111.018 108.800 0.007 0.000 2.462 54 G HA2 -0.079 3.880 3.960 -0.003 0.000 0.220 54 G HA3 -0.079 3.880 3.960 -0.003 0.000 0.220 54 G C 1.242 176.144 174.900 0.005 0.000 1.121 54 G CA 0.913 46.017 45.100 0.006 0.000 0.758 54 G HN 0.210 nan 8.290 nan 0.000 0.559 55 L N 0.130 121.356 121.223 0.004 0.000 2.611 55 L HA 0.173 4.512 4.340 -0.003 0.000 0.229 55 L C 1.389 178.260 176.870 0.003 0.000 1.137 55 L CA 0.092 54.934 54.840 0.003 0.000 0.901 55 L CB -0.185 41.875 42.059 0.002 0.000 1.098 55 L HN 0.245 nan 8.230 nan 0.000 0.456 56 N N 0.784 119.487 118.700 0.004 0.000 2.708 56 N HA -0.235 4.503 4.740 -0.003 0.000 0.251 56 N C -0.429 175.084 175.510 0.004 0.000 1.123 56 N CA 0.750 53.803 53.050 0.004 0.000 0.739 56 N CB -1.379 37.110 38.487 0.004 0.000 1.113 56 N HN 0.320 nan 8.380 nan 0.000 0.561 57 L N 1.410 122.636 121.223 0.005 0.000 2.276 57 L HA 0.457 4.795 4.340 -0.003 0.000 0.286 57 L C -1.247 175.627 176.870 0.007 0.000 1.061 57 L CA -1.479 53.364 54.840 0.005 0.000 0.807 57 L CB 0.852 42.913 42.059 0.004 0.000 1.177 57 L HN 0.083 nan 8.230 nan 0.000 0.429 58 P HA 0.075 nan 4.420 nan 0.000 0.272 58 P C -0.796 176.510 177.300 0.010 0.000 1.223 58 P CA -0.280 62.825 63.100 0.008 0.000 0.784 58 P CB 1.505 33.210 31.700 0.008 0.000 0.923 59 V N 2.946 122.867 119.914 0.011 0.000 2.250 59 V HA 0.176 4.294 4.120 -0.003 0.000 0.268 59 V C 0.395 176.497 176.094 0.013 0.000 1.043 59 V CA -0.551 61.757 62.300 0.013 0.000 0.814 59 V CB 0.427 32.259 31.823 0.014 0.000 1.072 59 V HN 0.512 nan 8.190 nan 0.000 0.451 60 K N 4.503 124.910 120.400 0.013 0.000 2.253 60 K HA 0.422 4.740 4.320 -0.003 0.000 0.277 60 K C -0.335 176.273 176.600 0.014 0.000 1.053 60 K CA -0.037 56.258 56.287 0.013 0.000 0.892 60 K CB 0.591 33.098 32.500 0.012 0.000 1.102 60 K HN 0.465 nan 8.250 nan 0.000 0.469 61 K N 4.279 124.686 120.400 0.013 0.000 2.389 61 K HA 0.234 4.553 4.320 -0.003 0.000 0.261 61 K C -0.721 175.886 176.600 0.011 0.000 1.014 61 K CA -0.567 55.728 56.287 0.013 0.000 0.920 61 K CB 1.322 33.830 32.500 0.013 0.000 1.149 61 K HN 0.386 nan 8.250 nan 0.000 0.444 62 K N 2.479 122.885 120.400 0.010 0.000 2.284 62 K HA 0.110 4.428 4.320 -0.003 0.000 0.287 62 K C -0.430 176.174 176.600 0.007 0.000 1.081 62 K CA 0.001 56.293 56.287 0.008 0.000 0.910 62 K CB 0.187 32.692 32.500 0.008 0.000 1.088 62 K HN 0.657 nan 8.250 nan 0.000 0.478 63 N N 2.538 121.241 118.700 0.006 0.000 2.740 63 N HA -0.253 4.485 4.740 -0.003 0.000 0.248 63 N C 0.488 176.002 175.510 0.005 0.000 1.062 63 N CA 0.076 53.129 53.050 0.005 0.000 0.704 63 N CB -0.800 37.688 38.487 0.003 0.000 0.968 63 N HN 1.053 nan 8.380 nan 0.000 0.547 64 G N -1.080 107.724 108.800 0.007 0.000 2.225 64 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.254 64 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.254 64 G C 0.052 174.958 174.900 0.010 0.000 0.988 64 G CA 0.566 45.671 45.100 0.008 0.000 0.625 64 G HN 0.346 nan 8.290 nan 0.000 0.527 65 L N 0.608 121.836 121.223 0.009 0.000 2.317 65 L HA 0.538 4.876 4.340 -0.003 0.000 0.281 65 L C 1.015 177.893 176.870 0.014 0.000 1.024 65 L CA -1.043 53.803 54.840 0.011 0.000 0.810 65 L CB 1.632 43.696 42.059 0.008 0.000 1.240 65 L HN 0.174 nan 8.230 nan 0.000 0.427 66 R N 2.326 122.836 120.500 0.017 0.000 2.351 66 R HA 0.221 4.559 4.340 -0.003 0.000 0.318 66 R C -0.807 175.507 176.300 0.024 0.000 1.055 66 R CA -0.496 55.616 56.100 0.020 0.000 0.968 66 R CB 0.678 30.991 30.300 0.022 0.000 0.974 66 R HN 0.427 nan 8.270 nan 0.000 0.439 67 V N 5.023 124.950 119.914 0.022 0.000 2.493 67 V HA -0.024 4.095 4.120 -0.003 0.000 0.292 67 V C 0.325 176.439 176.094 0.033 0.000 1.016 67 V CA 0.848 63.164 62.300 0.027 0.000 1.097 67 V CB 1.166 33.003 31.823 0.022 0.000 0.947 67 V HN 0.788 nan 8.190 nan 0.000 0.479 68 T N 7.862 122.445 114.554 0.049 0.000 3.155 68 T HA 0.319 4.667 4.350 -0.003 0.000 0.384 68 T C -2.435 172.311 174.700 0.077 0.000 1.351 68 T CA -1.045 61.090 62.100 0.057 0.000 1.198 68 T CB 1.112 70.024 68.868 0.072 0.000 1.106 68 T HN 0.427 nan 8.240 nan 0.000 0.564 69 P HA 0.157 nan 4.420 nan 0.000 0.269 69 P C 0.787 178.080 177.300 -0.010 0.000 1.217 69 P CA -0.173 62.954 63.100 0.045 0.000 0.783 69 P CB 0.570 32.281 31.700 0.019 0.000 0.898 70 A N 2.410 125.225 122.820 -0.009 0.000 2.019 70 A HA -0.187 4.132 4.320 -0.003 0.000 0.219 70 A C 1.545 179.026 177.584 -0.173 0.000 1.164 70 A CA 1.950 53.864 52.037 -0.204 0.000 0.644 70 A CB -1.191 17.790 19.000 -0.032 0.000 0.805 70 A HN 0.671 nan 8.150 nan 0.000 0.449 71 D N -1.072 119.282 120.400 -0.077 0.000 2.349 71 D HA -0.062 4.576 4.640 -0.003 0.000 0.224 71 D C 1.301 177.567 176.300 -0.056 0.000 1.029 71 D CA 0.715 54.680 54.000 -0.058 0.000 0.879 71 D CB -0.221 40.562 40.800 -0.028 0.000 0.906 71 D HN 0.601 nan 8.370 nan 0.000 0.528 72 Q N -0.913 118.847 119.800 -0.067 0.000 2.211 72 Q HA 0.216 4.554 4.340 -0.003 0.000 0.242 72 Q C 1.557 177.523 176.000 -0.057 0.000 0.825 72 Q CA -0.369 55.407 55.803 -0.046 0.000 0.951 72 Q CB 0.535 29.261 28.738 -0.021 0.000 1.130 72 Q HN 0.092 nan 8.270 nan 0.000 0.496 73 I N 1.821 122.323 120.570 -0.112 0.000 2.286 73 I HA -0.264 3.904 4.170 -0.003 0.000 0.248 73 I C 1.282 177.363 176.117 -0.061 0.000 1.115 73 I CA 1.724 62.964 61.300 -0.101 0.000 1.392 73 I CB 0.007 37.865 38.000 -0.236 0.000 1.065 73 I HN 0.097 nan 8.210 nan 0.000 0.418 74 D N 0.181 120.538 120.400 -0.071 0.000 2.117 74 D HA -0.178 4.460 4.640 -0.003 0.000 0.198 74 D C 2.252 178.536 176.300 -0.027 0.000 0.982 74 D CA 1.635 55.608 54.000 -0.044 0.000 0.828 74 D CB -0.282 40.490 40.800 -0.046 0.000 0.967 74 D HN 0.483 nan 8.370 nan 0.000 0.464 75 I N 0.416 120.972 120.570 -0.025 0.000 2.353 75 I HA -0.202 3.967 4.170 -0.003 0.000 0.248 75 I C 1.813 177.928 176.117 -0.003 0.000 1.119 75 I CA 0.649 61.941 61.300 -0.013 0.000 1.417 75 I CB 0.212 38.205 38.000 -0.012 0.000 1.078 75 I HN -0.135 nan 8.210 nan 0.000 0.421 76 I N 0.655 121.225 120.570 -0.001 0.000 2.252 76 I HA -0.229 3.939 4.170 -0.003 0.000 0.245 76 I C 2.509 178.640 176.117 0.023 0.000 1.102 76 I CA 1.510 62.818 61.300 0.013 0.000 1.385 76 I CB -1.752 36.258 38.000 0.016 0.000 1.064 76 I HN 0.223 nan 8.210 nan 0.000 0.414 77 T N 0.773 115.337 114.554 0.018 0.000 2.720 77 T HA -0.120 4.229 4.350 -0.003 0.000 0.268 77 T C 1.916 176.625 174.700 0.015 0.000 1.037 77 T CA 1.527 63.642 62.100 0.025 0.000 1.144 77 T CB -0.640 68.237 68.868 0.014 0.000 0.864 77 T HN 0.528 nan 8.240 nan 0.000 0.444 78 G N 0.952 109.754 108.800 0.003 0.000 2.418 78 G HA2 -0.056 3.902 3.960 -0.003 0.000 0.217 78 G HA3 -0.056 3.902 3.960 -0.003 0.000 0.217 78 G C 1.815 176.723 174.900 0.014 0.000 1.158 78 G CA 0.913 46.012 45.100 -0.000 0.000 0.771 78 G HN 0.578 nan 8.290 nan 0.000 0.545 79 A N 0.134 122.966 122.820 0.021 0.000 1.898 79 A HA 0.195 4.514 4.320 -0.003 0.000 0.216 79 A C 2.426 180.043 177.584 0.055 0.000 1.181 79 A CA 1.164 53.218 52.037 0.029 0.000 0.620 79 A CB -0.278 18.737 19.000 0.026 0.000 0.819 79 A HN 0.355 nan 8.150 nan 0.000 0.442 80 L N -1.416 119.849 121.223 0.070 0.000 2.121 80 L HA 0.016 4.354 4.340 -0.003 0.000 0.200 80 L C 2.994 179.966 176.870 0.171 0.000 1.077 80 L CA 0.962 55.876 54.840 0.122 0.000 0.766 80 L CB -0.547 41.565 42.059 0.089 0.000 0.931 80 L HN 0.372 nan 8.230 nan 0.000 0.452 81 A N -0.285 122.600 122.820 0.109 0.000 2.066 81 A HA 0.049 4.367 4.320 -0.003 0.000 0.218 81 A C 2.048 179.672 177.584 0.067 0.000 1.157 81 A CA 1.428 53.525 52.037 0.100 0.000 0.670 81 A CB -0.677 18.347 19.000 0.039 0.000 0.804 81 A HN 0.470 nan 8.150 nan 0.000 0.453 82 G N -1.378 107.448 108.800 0.044 0.000 2.726 82 G HA2 0.123 4.082 3.960 -0.003 0.000 0.221 82 G HA3 0.123 4.082 3.960 -0.003 0.000 0.221 82 G C 1.454 176.368 174.900 0.023 0.000 1.327 82 G CA 1.105 46.216 45.100 0.018 0.000 0.884 82 G HN 0.296 nan 8.290 nan 0.000 0.581 83 T N 2.173 116.739 114.554 0.020 0.000 2.622 83 T HA -0.067 4.281 4.350 -0.003 0.000 0.266 83 T C 2.763 177.463 174.700 -0.001 0.000 1.047 83 T CA 2.036 64.142 62.100 0.011 0.000 1.159 83 T CB -0.584 68.290 68.868 0.011 0.000 0.863 83 T HN 0.358 nan 8.240 nan 0.000 0.422 84 A N 2.040 124.864 122.820 0.006 0.000 1.877 84 A HA -0.180 4.138 4.320 -0.003 0.000 0.216 84 A C 2.292 179.735 177.584 -0.235 0.000 1.186 84 A CA 1.829 53.820 52.037 -0.075 0.000 0.620 84 A CB -0.932 18.080 19.000 0.019 0.000 0.822 84 A HN 0.566 nan 8.150 nan 0.000 0.443 85 N N -0.605 118.038 118.700 -0.096 0.000 2.084 85 N HA -0.190 4.549 4.740 -0.003 0.000 0.190 85 N C 1.534 177.025 175.510 -0.033 0.000 1.030 85 N CA 1.703 54.718 53.050 -0.058 0.000 0.849 85 N CB -0.095 38.530 38.487 0.230 0.000 1.012 85 N HN 0.213 nan 8.380 nan 0.000 0.423 86 K N 0.295 120.694 120.400 -0.002 0.000 2.211 86 K HA 0.051 4.369 4.320 -0.003 0.000 0.203 86 K C 1.995 178.599 176.600 0.007 0.000 1.050 86 K CA 0.808 57.097 56.287 0.004 0.000 0.945 86 K CB -0.679 31.821 32.500 0.000 0.000 0.732 86 K HN 0.164 nan 8.250 nan 0.000 0.451 87 T N 1.160 115.719 114.554 0.007 0.000 2.708 87 T HA -0.059 4.290 4.350 -0.003 0.000 0.266 87 T C 1.679 176.472 174.700 0.155 0.000 1.037 87 T CA 1.078 63.222 62.100 0.073 0.000 1.146 87 T CB -0.185 68.721 68.868 0.065 0.000 0.865 87 T HN 0.079 nan 8.240 nan 0.000 0.435 88 L N 0.455 121.712 121.223 0.057 0.000 2.083 88 L HA -0.015 4.323 4.340 -0.003 0.000 0.209 88 L C 2.421 179.382 176.870 0.151 0.000 1.083 88 L CA 0.970 55.887 54.840 0.128 0.000 0.752 88 L CB -0.576 41.504 42.059 0.034 0.000 0.899 88 L HN 0.263 nan 8.230 nan 0.000 0.433 89 L N -0.487 120.788 121.223 0.086 0.000 2.141 89 L HA -0.169 4.170 4.340 -0.003 0.000 0.209 89 L C 2.858 179.745 176.870 0.028 0.000 1.094 89 L CA 1.004 55.892 54.840 0.079 0.000 0.763 89 L CB -0.709 41.381 42.059 0.052 0.000 0.908 89 L HN 0.240 nan 8.230 nan 0.000 0.437 90 A N -0.606 122.204 122.820 -0.017 0.000 1.898 90 A HA -0.207 4.111 4.320 -0.003 0.000 0.216 90 A C 1.890 179.327 177.584 -0.245 0.000 1.181 90 A CA 1.203 53.163 52.037 -0.127 0.000 0.620 90 A CB -0.833 18.065 19.000 -0.170 0.000 0.819 90 A HN 0.478 nan 8.150 nan 0.000 0.442 91 W N -0.205 120.897 121.300 -0.331 0.000 2.388 91 W HA 0.002 4.661 4.660 -0.002 0.000 0.294 91 W C 2.748 178.919 176.519 -0.580 0.000 1.212 91 W CA 1.452 58.417 57.345 -0.633 0.000 1.271 91 W CB -0.200 28.482 29.460 -1.297 0.000 1.126 91 W HN 0.383 nan 8.180 nan 0.000 0.535 92 A N 0.255 122.999 122.820 -0.127 0.000 1.877 92 A HA -0.238 4.081 4.320 -0.003 0.000 0.216 92 A C 1.910 179.584 177.584 0.150 0.000 1.186 92 A CA 2.153 54.320 52.037 0.217 0.000 0.620 92 A CB -0.760 18.428 19.000 0.313 0.000 0.822 92 A HN 0.150 nan 8.150 nan 0.000 0.443 93 K N 0.485 120.915 120.400 0.049 0.000 2.057 93 K HA -0.143 4.175 4.320 -0.003 0.000 0.207 93 K C 1.985 178.574 176.600 -0.018 0.000 1.049 93 K CA 2.083 58.381 56.287 0.019 0.000 0.931 93 K CB -0.332 32.153 32.500 -0.025 0.000 0.714 93 K HN 0.455 nan 8.250 nan 0.000 0.440 94 K N -0.767 119.579 120.400 -0.089 0.000 2.152 94 K HA -0.177 4.142 4.320 -0.003 0.000 0.206 94 K C 0.595 177.090 176.600 -0.175 0.000 1.048 94 K CA 1.628 57.806 56.287 -0.181 0.000 0.933 94 K CB -0.139 32.159 32.500 -0.337 0.000 0.721 94 K HN 0.332 nan 8.250 nan 0.000 0.447 95 H N 0.068 119.142 119.070 0.006 0.000 2.507 95 H HA 0.173 4.728 4.556 -0.003 0.000 0.294 95 H C -0.484 174.900 175.328 0.093 0.000 1.064 95 H CA 0.033 56.137 56.048 0.093 0.000 1.138 95 H CB 0.586 30.479 29.762 0.219 0.000 1.515 95 H HN 0.199 nan 8.280 nan 0.000 0.547 96 Q N -0.367 119.502 119.800 0.114 0.000 2.481 96 Q HA -0.182 4.156 4.340 -0.003 0.000 0.272 96 Q C -0.691 175.382 176.000 0.121 0.000 1.157 96 Q CA 0.594 56.451 55.803 0.090 0.000 0.935 96 Q CB -1.665 27.111 28.738 0.063 0.000 1.338 96 Q HN 0.574 nan 8.270 nan 0.000 0.494 97 I N 0.454 121.123 120.570 0.165 0.000 2.331 97 I HA 0.418 4.586 4.170 -0.003 0.000 0.292 97 I C 0.606 176.811 176.117 0.147 0.000 0.998 97 I CA -0.546 60.855 61.300 0.168 0.000 1.267 97 I CB 1.351 39.492 38.000 0.236 0.000 1.386 97 I HN 0.197 nan 8.210 nan 0.000 0.476 98 A N 6.333 129.228 122.820 0.125 0.000 2.539 98 A HA 0.669 4.987 4.320 -0.003 0.000 0.306 98 A C 0.224 177.955 177.584 0.245 0.000 1.392 98 A CA -0.236 51.900 52.037 0.165 0.000 1.060 98 A CB -0.219 18.834 19.000 0.088 0.000 1.134 98 A HN 0.790 nan 8.150 nan 0.000 0.542 99 A N 2.147 125.099 122.820 0.219 0.000 2.311 99 A HA 0.787 5.105 4.320 -0.003 0.000 0.334 99 A C -0.593 177.078 177.584 0.146 0.000 1.139 99 A CA -0.523 51.633 52.037 0.198 0.000 0.830 99 A CB 1.380 20.483 19.000 0.173 0.000 1.234 99 A HN 0.992 nan 8.150 nan 0.000 0.483 100 V N 0.836 120.806 119.914 0.093 0.000 2.525 100 V HA 0.569 4.687 4.120 -0.003 0.000 0.299 100 V C 0.670 176.786 176.094 0.038 0.000 1.034 100 V CA -0.274 62.027 62.300 0.002 0.000 0.863 100 V CB 1.612 33.360 31.823 -0.125 0.000 0.999 100 V HN 1.246 nan 8.190 nan 0.000 0.423 101 G N 4.865 113.689 108.800 0.039 0.000 2.390 101 G HA2 0.667 4.626 3.960 -0.003 0.000 0.270 101 G HA3 0.667 4.626 3.960 -0.003 0.000 0.270 101 G C -0.880 174.062 174.900 0.070 0.000 1.211 101 G CA -0.139 45.003 45.100 0.070 0.000 0.842 101 G HN 0.569 nan 8.290 nan 0.000 0.519 102 L N 0.539 121.828 121.223 0.110 0.000 2.479 102 L HA 0.644 4.982 4.340 -0.003 0.000 0.255 102 L C -0.539 176.470 176.870 0.232 0.000 1.026 102 L CA -1.130 53.799 54.840 0.148 0.000 0.842 102 L CB 2.468 44.591 42.059 0.106 0.000 1.444 102 L HN 0.733 nan 8.230 nan 0.000 0.409 103 F N -1.126 118.822 119.950 -0.004 0.000 2.618 103 F HA 0.556 5.082 4.527 -0.003 0.000 0.332 103 F C 0.637 176.424 175.800 -0.023 0.000 1.061 103 F CA -1.165 56.824 58.000 -0.018 0.000 0.974 103 F CB 1.095 40.089 39.000 -0.010 0.000 1.310 103 F HN 0.284 nan 8.300 nan 0.000 0.491 104 L N 1.623 122.602 121.223 -0.407 0.000 2.129 104 L HA -0.105 4.234 4.340 -0.003 0.000 0.212 104 L C 2.370 178.866 176.870 -0.625 0.000 1.087 104 L CA 1.608 56.174 54.840 -0.455 0.000 0.757 104 L CB -1.077 40.774 42.059 -0.345 0.000 0.896 104 L HN 1.026 nan 8.230 nan 0.000 0.434 105 G N -1.214 106.774 108.800 -1.352 0.000 2.484 105 G HA2 -0.112 3.846 3.960 -0.003 0.000 0.218 105 G HA3 -0.112 3.846 3.960 -0.003 0.000 0.218 105 G C 0.389 175.168 174.900 -0.201 0.000 1.130 105 G CA -0.098 44.538 45.100 -0.774 0.000 0.784 105 G HN 0.245 nan 8.290 nan 0.000 0.543 106 D N 0.828 121.213 120.400 -0.026 0.000 2.434 106 D HA 0.307 4.946 4.640 -0.003 0.000 0.252 106 D C 1.473 177.785 176.300 0.019 0.000 1.185 106 D CA 1.140 55.210 54.000 0.118 0.000 0.886 106 D CB 0.775 41.681 40.800 0.177 0.000 1.148 106 D HN 0.245 nan 8.370 nan 0.000 0.483 107 G N 3.403 112.218 108.800 0.024 0.000 2.187 107 G HA2 -0.353 3.605 3.960 -0.003 0.000 0.261 107 G HA3 -0.353 3.605 3.960 -0.003 0.000 0.261 107 G C 0.260 175.149 174.900 -0.019 0.000 1.000 107 G CA 0.304 45.406 45.100 0.004 0.000 0.718 107 G HN 0.707 nan 8.290 nan 0.000 0.519 108 D N -1.211 119.165 120.400 -0.040 0.000 2.701 108 D HA -0.192 4.447 4.640 -0.003 0.000 0.235 108 D C 1.532 177.791 176.300 -0.068 0.000 1.155 108 D CA 1.279 55.240 54.000 -0.066 0.000 0.649 108 D CB -1.393 39.382 40.800 -0.041 0.000 1.050 108 D HN 0.554 nan 8.370 nan 0.000 0.425 109 S N -1.182 114.472 115.700 -0.077 0.000 2.370 109 S HA -0.085 4.384 4.470 -0.003 0.000 0.226 109 S C 1.134 175.690 174.600 -0.075 0.000 1.033 109 S CA 0.761 58.922 58.200 -0.065 0.000 1.011 109 S CB 0.590 63.754 63.200 -0.060 0.000 0.852 109 S HN 0.289 nan 8.310 nan 0.000 0.457 110 V N 1.982 121.831 119.914 -0.108 0.000 2.525 110 V HA 0.287 4.405 4.120 -0.003 0.000 0.299 110 V C -0.589 175.437 176.094 -0.114 0.000 1.034 110 V CA -0.965 61.274 62.300 -0.101 0.000 0.863 110 V CB 1.988 33.747 31.823 -0.108 0.000 0.999 110 V HN 0.129 nan 8.190 nan 0.000 0.423 111 K N 3.234 123.584 120.400 -0.083 0.000 2.298 111 K HA 0.660 4.978 4.320 -0.003 0.000 0.280 111 K C -0.892 175.663 176.600 -0.076 0.000 1.032 111 K CA -0.298 55.942 56.287 -0.077 0.000 0.958 111 K CB 1.628 34.095 32.500 -0.054 0.000 0.978 111 K HN 0.437 nan 8.250 nan 0.000 0.472 112 V N 2.056 121.922 119.914 -0.079 0.000 2.735 112 V HA 0.419 4.537 4.120 -0.003 0.000 0.310 112 V C -0.162 175.901 176.094 -0.052 0.000 1.061 112 V CA -0.822 61.437 62.300 -0.068 0.000 0.913 112 V CB 1.996 33.770 31.823 -0.082 0.000 1.005 112 V HN 1.025 nan 8.190 nan 0.000 0.428 113 T N 0.329 114.856 114.554 -0.046 0.000 2.883 113 T HA 0.541 4.889 4.350 -0.003 0.000 0.296 113 T C -0.651 174.021 174.700 -0.047 0.000 1.117 113 T CA -0.772 61.301 62.100 -0.043 0.000 1.006 113 T CB 1.870 70.715 68.868 -0.037 0.000 1.191 113 T HN 0.669 nan 8.240 nan 0.000 0.508 114 Q N 0.743 120.508 119.800 -0.058 0.000 2.289 114 Q HA 0.202 4.540 4.340 -0.003 0.000 0.273 114 Q C 0.457 176.428 176.000 -0.047 0.000 1.029 114 Q CA -0.593 55.169 55.803 -0.068 0.000 0.896 114 Q CB 0.792 29.473 28.738 -0.095 0.000 1.182 114 Q HN 0.688 nan 8.270 nan 0.000 0.385 115 L N 4.084 125.284 121.223 -0.038 0.000 2.044 115 L HA 0.141 4.479 4.340 -0.003 0.000 0.205 115 L C -0.265 176.590 176.870 -0.024 0.000 1.075 115 L CA 1.880 56.704 54.840 -0.027 0.000 0.747 115 L CB 0.257 42.304 42.059 -0.019 0.000 0.903 115 L HN 0.848 nan 8.230 nan 0.000 0.435 116 D N -1.788 118.598 120.400 -0.024 0.000 2.804 116 D HA 0.061 4.700 4.640 -0.003 0.000 0.209 116 D C 0.543 176.831 176.300 -0.019 0.000 1.314 116 D CA 0.181 54.170 54.000 -0.019 0.000 0.894 116 D CB 0.895 41.688 40.800 -0.011 0.000 1.615 116 D HN 0.381 nan 8.370 nan 0.000 0.571 117 E N 2.304 122.492 120.200 -0.020 0.000 2.219 117 E HA -0.234 4.115 4.350 -0.003 0.000 0.198 117 E C 0.555 177.153 176.600 -0.003 0.000 0.998 117 E CA 1.156 57.545 56.400 -0.017 0.000 0.818 117 E CB -0.026 29.666 29.700 -0.015 0.000 0.741 117 E HN 0.597 nan 8.360 nan 0.000 0.477 118 E N 0.576 120.775 120.200 -0.001 0.000 2.347 118 E HA -0.058 4.290 4.350 -0.003 0.000 0.196 118 E C 1.956 178.562 176.600 0.011 0.000 1.008 118 E CA 0.643 57.046 56.400 0.005 0.000 0.852 118 E CB 0.018 29.720 29.700 0.004 0.000 0.783 118 E HN 0.438 nan 8.360 nan 0.000 0.505 119 L N -0.521 120.708 121.223 0.010 0.000 2.513 119 L HA 0.169 4.507 4.340 -0.003 0.000 0.222 119 L C 1.375 178.266 176.870 0.035 0.000 1.096 119 L CA 0.256 55.107 54.840 0.018 0.000 0.857 119 L CB -0.108 41.958 42.059 0.012 0.000 1.026 119 L HN 0.196 nan 8.230 nan 0.000 0.469 120 G N 0.234 109.053 108.800 0.031 0.000 2.509 120 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.256 120 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.256 120 G C 0.086 175.012 174.900 0.044 0.000 1.152 120 G CA -0.165 44.978 45.100 0.071 0.000 0.951 120 G HN 0.382 nan 8.290 nan 0.000 0.559 121 H N 0.733 119.808 119.070 0.008 0.000 2.966 121 H HA 0.378 4.932 4.556 -0.003 0.000 0.217 121 H C -0.087 175.247 175.328 0.009 0.000 1.906 121 H CA 0.438 56.492 56.048 0.010 0.000 1.351 121 H CB -0.346 29.424 29.762 0.015 0.000 1.722 121 H HN 0.250 nan 8.280 nan 0.000 0.562 122 V N 1.170 121.113 119.914 0.049 0.000 2.417 122 V HA 0.358 4.477 4.120 -0.003 0.000 0.291 122 V C 0.780 176.874 176.094 -0.001 0.000 1.024 122 V CA -0.855 61.463 62.300 0.030 0.000 0.861 122 V CB 1.798 33.633 31.823 0.021 0.000 0.985 122 V HN 0.605 nan 8.190 nan 0.000 0.436 123 G N 3.462 112.262 108.800 -0.000 0.000 2.412 123 G HA2 0.579 4.537 3.960 -0.003 0.000 0.318 123 G HA3 0.579 4.537 3.960 -0.003 0.000 0.318 123 G C -1.115 173.771 174.900 -0.024 0.000 1.146 123 G CA -0.558 44.531 45.100 -0.020 0.000 0.882 123 G HN 0.607 nan 8.290 nan 0.000 0.501 124 L N 2.081 123.286 121.223 -0.031 0.000 2.265 124 L HA 0.744 5.082 4.340 -0.003 0.000 0.289 124 L C 0.442 177.290 176.870 -0.037 0.000 1.033 124 L CA -0.781 54.041 54.840 -0.030 0.000 0.814 124 L CB 0.746 42.788 42.059 -0.028 0.000 1.203 124 L HN 0.607 nan 8.230 nan 0.000 0.423 125 A N 5.498 128.296 122.820 -0.038 0.000 2.301 125 A HA 0.740 5.058 4.320 -0.003 0.000 0.298 125 A C -0.425 177.134 177.584 -0.041 0.000 1.185 125 A CA -0.395 51.613 52.037 -0.047 0.000 0.830 125 A CB 0.510 19.479 19.000 -0.052 0.000 1.112 125 A HN 0.815 nan 8.150 nan 0.000 0.508 126 Q N 1.421 121.194 119.800 -0.045 0.000 2.456 126 Q HA 0.408 4.746 4.340 -0.003 0.000 0.283 126 Q C -2.760 173.215 176.000 -0.041 0.000 1.084 126 Q CA -2.203 53.578 55.803 -0.037 0.000 0.801 126 Q CB 2.094 30.812 28.738 -0.032 0.000 1.434 126 Q HN 0.443 nan 8.270 nan 0.000 0.419 127 P HA -0.052 nan 4.420 nan 0.000 0.265 127 P C -0.565 176.714 177.300 -0.036 0.000 1.187 127 P CA 0.486 63.566 63.100 -0.033 0.000 0.766 127 P CB 0.526 32.211 31.700 -0.025 0.000 0.820 128 G N 1.010 109.787 108.800 -0.039 0.000 3.234 128 G HA2 0.440 4.398 3.960 -0.003 0.000 0.159 128 G HA3 0.440 4.398 3.960 -0.003 0.000 0.159 128 G C -0.782 174.100 174.900 -0.029 0.000 1.175 128 G CA -0.270 44.806 45.100 -0.039 0.000 0.900 128 G HN 0.488 nan 8.290 nan 0.000 0.621 129 S N 0.901 116.584 115.700 -0.028 0.000 2.480 129 S HA 0.535 5.003 4.470 -0.003 0.000 0.286 129 S C -1.581 173.009 174.600 -0.016 0.000 1.180 129 S CA -1.441 56.748 58.200 -0.019 0.000 1.075 129 S CB 1.967 65.158 63.200 -0.015 0.000 0.996 129 S HN 0.303 nan 8.310 nan 0.000 0.487 130 P HA 0.163 nan 4.420 nan 0.000 0.261 130 P C 0.647 177.948 177.300 0.003 0.000 1.268 130 P CA 0.033 63.131 63.100 -0.004 0.000 0.833 130 P CB 0.233 31.932 31.700 -0.002 0.000 1.231 131 K N 0.015 120.416 120.400 0.003 0.000 2.020 131 K HA -0.166 4.152 4.320 -0.003 0.000 0.212 131 K C 2.054 178.661 176.600 0.013 0.000 1.050 131 K CA 1.298 57.590 56.287 0.008 0.000 0.929 131 K CB -0.777 31.727 32.500 0.006 0.000 0.714 131 K HN 0.090 nan 8.250 nan 0.000 0.443 132 L N 1.567 122.796 121.223 0.009 0.000 1.994 132 L HA -0.147 4.191 4.340 -0.003 0.000 0.208 132 L C 2.021 178.903 176.870 0.019 0.000 1.071 132 L CA 1.594 56.441 54.840 0.012 0.000 0.745 132 L CB -0.354 41.710 42.059 0.008 0.000 0.892 132 L HN 0.161 nan 8.230 nan 0.000 0.431 133 I N -0.112 120.468 120.570 0.017 0.000 2.286 133 I HA -0.286 3.882 4.170 -0.003 0.000 0.248 133 I C 2.057 178.197 176.117 0.037 0.000 1.115 133 I CA 1.068 62.383 61.300 0.026 0.000 1.392 133 I CB -0.534 37.476 38.000 0.016 0.000 1.065 133 I HN 0.391 nan 8.210 nan 0.000 0.418 134 N N 0.642 119.360 118.700 0.029 0.000 2.166 134 N HA -0.160 4.578 4.740 -0.003 0.000 0.186 134 N C 2.088 177.626 175.510 0.046 0.000 1.019 134 N CA 1.848 54.918 53.050 0.033 0.000 0.856 134 N CB -0.397 38.104 38.487 0.023 0.000 0.993 134 N HN 0.414 nan 8.380 nan 0.000 0.426 135 S N 0.545 116.274 115.700 0.047 0.000 2.368 135 S HA -0.023 4.445 4.470 -0.003 0.000 0.224 135 S C 2.140 176.802 174.600 0.102 0.000 1.029 135 S CA 0.641 58.878 58.200 0.061 0.000 0.988 135 S CB -0.686 62.543 63.200 0.049 0.000 0.838 135 S HN 0.229 nan 8.310 nan 0.000 0.462 136 L N 0.744 122.032 121.223 0.108 0.000 2.056 136 L HA 0.003 4.341 4.340 -0.003 0.000 0.207 136 L C 2.669 179.675 176.870 0.226 0.000 1.078 136 L CA 1.074 56.032 54.840 0.196 0.000 0.749 136 L CB -0.630 41.493 42.059 0.108 0.000 0.901 136 L HN 0.306 nan 8.230 nan 0.000 0.433 137 L N -0.533 120.767 121.223 0.128 0.000 2.056 137 L HA -0.191 4.147 4.340 -0.003 0.000 0.207 137 L C 2.509 179.421 176.870 0.069 0.000 1.078 137 L CA 1.290 56.186 54.840 0.094 0.000 0.749 137 L CB -0.520 41.576 42.059 0.062 0.000 0.901 137 L HN 0.305 nan 8.230 nan 0.000 0.433 138 E N 0.131 120.370 120.200 0.065 0.000 2.204 138 E HA -0.182 4.166 4.350 -0.003 0.000 0.194 138 E C 1.329 177.950 176.600 0.034 0.000 0.989 138 E CA 0.983 57.409 56.400 0.043 0.000 0.824 138 E CB -0.207 29.518 29.700 0.041 0.000 0.756 138 E HN 0.600 nan 8.360 nan 0.000 0.477 139 N N -0.560 118.180 118.700 0.068 0.000 2.398 139 N HA 0.025 4.763 4.740 -0.003 0.000 0.188 139 N C 0.639 176.043 175.510 -0.177 0.000 1.122 139 N CA 0.218 53.282 53.050 0.024 0.000 0.866 139 N CB 0.789 39.395 38.487 0.199 0.000 0.970 139 N HN 0.187 nan 8.380 nan 0.000 0.462 140 G N 0.079 108.808 108.800 -0.118 0.000 2.141 140 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.242 140 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.242 140 G C -0.428 174.327 174.900 -0.241 0.000 0.982 140 G CA -0.250 44.735 45.100 -0.191 0.000 0.662 140 G HN 0.306 nan 8.290 nan 0.000 0.527 141 Y N -1.296 119.024 120.300 0.034 0.000 2.403 141 Y HA 0.656 5.204 4.550 -0.003 0.000 0.323 141 Y C 0.484 176.409 175.900 0.041 0.000 1.226 141 Y CA -1.179 56.945 58.100 0.040 0.000 1.235 141 Y CB 1.434 39.917 38.460 0.038 0.000 1.248 141 Y HN 0.157 nan 8.280 nan 0.000 0.489 142 L N 5.343 126.704 121.223 0.229 0.000 2.283 142 L HA 0.563 4.901 4.340 -0.003 0.000 0.281 142 L C -2.919 174.030 176.870 0.131 0.000 1.033 142 L CA -2.638 52.287 54.840 0.142 0.000 0.848 142 L CB 0.543 42.674 42.059 0.120 0.000 1.226 142 L HN 0.279 nan 8.230 nan 0.000 0.429 143 P HA 0.176 nan 4.420 nan 0.000 0.276 143 P C -1.163 176.182 177.300 0.076 0.000 1.235 143 P CA -0.059 63.088 63.100 0.078 0.000 0.772 143 P CB 1.085 32.819 31.700 0.057 0.000 0.871 144 V N 5.168 125.140 119.914 0.097 0.000 2.325 144 V HA 0.195 4.313 4.120 -0.003 0.000 0.280 144 V C -0.073 176.118 176.094 0.160 0.000 1.016 144 V CA -0.590 61.791 62.300 0.136 0.000 0.818 144 V CB 1.706 33.621 31.823 0.154 0.000 1.019 144 V HN 0.218 nan 8.190 nan 0.000 0.434 145 V N 4.269 124.255 119.914 0.120 0.000 2.370 145 V HA 0.495 4.613 4.120 -0.003 0.000 0.279 145 V C 0.669 176.693 176.094 -0.117 0.000 1.029 145 V CA -0.391 61.938 62.300 0.049 0.000 0.870 145 V CB 1.696 33.519 31.823 -0.000 0.000 0.984 145 V HN 0.932 nan 8.190 nan 0.000 0.451 146 S N 3.005 118.624 115.700 -0.136 0.000 2.645 146 S HA 0.254 4.722 4.470 -0.003 0.000 0.266 146 S C 0.902 175.363 174.600 -0.233 0.000 1.258 146 S CA 0.057 57.984 58.200 -0.454 0.000 0.990 146 S CB 1.336 64.493 63.200 -0.071 0.000 0.967 146 S HN 1.035 nan 8.310 nan 0.000 0.556 147 S N 0.183 115.747 115.700 -0.228 0.000 2.679 147 S HA 0.292 4.760 4.470 -0.003 0.000 0.233 147 S C 0.251 174.834 174.600 -0.028 0.000 0.951 147 S CA -0.640 57.493 58.200 -0.111 0.000 0.973 147 S CB -0.637 62.502 63.200 -0.101 0.000 0.778 147 S HN 0.597 nan 8.310 nan 0.000 0.477 148 I N 2.461 123.061 120.570 0.050 0.000 2.396 148 I HA 0.621 4.789 4.170 -0.003 0.000 0.292 148 I C 0.983 177.163 176.117 0.104 0.000 0.999 148 I CA -0.146 61.241 61.300 0.144 0.000 1.310 148 I CB 0.769 38.925 38.000 0.260 0.000 1.404 148 I HN 0.371 nan 8.210 nan 0.000 0.496 149 G N 4.334 113.146 108.800 0.019 0.000 3.105 149 G HA2 0.681 4.639 3.960 -0.003 0.000 0.277 149 G HA3 0.681 4.639 3.960 -0.003 0.000 0.277 149 G C -1.546 173.331 174.900 -0.038 0.000 1.375 149 G CA -0.523 44.446 45.100 -0.219 0.000 0.962 149 G HN 0.441 nan 8.290 nan 0.000 0.541 150 V N -0.141 119.706 119.914 -0.112 0.000 2.891 150 V HA 0.673 4.791 4.120 -0.003 0.000 0.304 150 V C 0.181 176.266 176.094 -0.015 0.000 1.171 150 V CA 0.038 62.359 62.300 0.033 0.000 0.943 150 V CB 1.895 33.817 31.823 0.165 0.000 1.037 150 V HN 1.375 nan 8.190 nan 0.000 0.427 151 T N 1.403 115.962 114.554 0.008 0.000 2.849 151 T HA 0.278 4.627 4.350 -0.003 0.000 0.284 151 T C 0.695 175.395 174.700 0.000 0.000 1.004 151 T CA -0.046 62.047 62.100 -0.011 0.000 1.021 151 T CB 0.860 69.718 68.868 -0.017 0.000 1.013 151 T HN 0.677 nan 8.240 nan 0.000 0.527 152 D N 0.614 121.009 120.400 -0.009 0.000 2.265 152 D HA -0.065 4.573 4.640 -0.003 0.000 0.208 152 D C 1.409 177.714 176.300 0.008 0.000 0.977 152 D CA 1.073 55.073 54.000 -0.002 0.000 0.871 152 D CB -0.034 40.761 40.800 -0.008 0.000 0.925 152 D HN 0.694 nan 8.370 nan 0.000 0.485 153 E N -0.570 119.634 120.200 0.007 0.000 2.489 153 E HA 0.262 4.610 4.350 -0.003 0.000 0.193 153 E C 1.257 177.873 176.600 0.026 0.000 1.057 153 E CA 0.325 56.732 56.400 0.012 0.000 0.866 153 E CB 0.166 29.869 29.700 0.004 0.000 0.916 153 E HN 0.226 nan 8.360 nan 0.000 0.500 154 G N 0.678 109.500 108.800 0.037 0.000 2.137 154 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.237 154 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.237 154 G C -0.185 174.761 174.900 0.076 0.000 1.002 154 G CA -0.330 44.804 45.100 0.057 0.000 0.702 154 G HN 0.087 nan 8.290 nan 0.000 0.515 155 Q N -0.021 119.825 119.800 0.076 0.000 2.290 155 Q HA 0.614 4.952 4.340 -0.003 0.000 0.259 155 Q C 1.196 177.288 176.000 0.153 0.000 0.941 155 Q CA -0.410 55.466 55.803 0.122 0.000 0.912 155 Q CB 1.564 30.343 28.738 0.067 0.000 1.244 155 Q HN 0.496 nan 8.270 nan 0.000 0.441 159 V N 3.201 123.121 119.914 0.009 0.000 2.513 159 V HA 0.487 4.606 4.120 -0.003 0.000 0.299 159 V C 0.617 176.703 176.094 -0.013 0.000 1.035 159 V CA -1.091 61.203 62.300 -0.010 0.000 0.889 159 V CB 1.595 33.398 31.823 -0.032 0.000 0.988 159 V HN 0.760 nan 8.190 nan 0.000 0.440 160 N N 3.131 121.826 118.700 -0.010 0.000 2.412 160 N HA -0.005 4.733 4.740 -0.003 0.000 0.258 160 N C 1.179 176.678 175.510 -0.019 0.000 1.236 160 N CA 0.605 53.650 53.050 -0.008 0.000 0.882 160 N CB 1.695 40.179 38.487 -0.004 0.000 1.066 160 N HN 0.845 nan 8.380 nan 0.000 0.465 161 A N 4.183 126.991 122.820 -0.019 0.000 1.972 161 A HA -0.169 4.149 4.320 -0.003 0.000 0.219 161 A C 1.605 179.173 177.584 -0.026 0.000 1.169 161 A CA 1.379 53.395 52.037 -0.034 0.000 0.635 161 A CB -0.118 18.865 19.000 -0.028 0.000 0.810 161 A HN 0.812 nan 8.150 nan 0.000 0.446 162 D N -0.315 120.078 120.400 -0.012 0.000 2.117 162 D HA -0.135 4.503 4.640 -0.003 0.000 0.198 162 D C 2.173 178.463 176.300 -0.017 0.000 0.982 162 D CA 1.420 55.414 54.000 -0.009 0.000 0.828 162 D CB -0.393 40.407 40.800 -0.000 0.000 0.967 162 D HN 0.641 nan 8.370 nan 0.000 0.464 163 Q N 0.540 120.329 119.800 -0.018 0.000 2.119 163 Q HA -0.028 4.310 4.340 -0.003 0.000 0.201 163 Q C 2.224 178.205 176.000 -0.032 0.000 0.972 163 Q CA 1.189 56.978 55.803 -0.022 0.000 0.847 163 Q CB -0.071 28.655 28.738 -0.020 0.000 0.903 163 Q HN 0.184 nan 8.270 nan 0.000 0.433 164 A N 1.356 124.152 122.820 -0.040 0.000 1.902 164 A HA -0.101 4.218 4.320 -0.003 0.000 0.217 164 A C 2.335 179.889 177.584 -0.051 0.000 1.181 164 A CA 1.540 53.545 52.037 -0.054 0.000 0.623 164 A CB -0.749 18.209 19.000 -0.069 0.000 0.818 164 A HN 0.384 nan 8.150 nan 0.000 0.443 165 A N -1.111 121.682 122.820 -0.044 0.000 1.902 165 A HA -0.089 4.229 4.320 -0.003 0.000 0.217 165 A C 2.304 179.868 177.584 -0.033 0.000 1.181 165 A CA 2.297 54.310 52.037 -0.039 0.000 0.623 165 A CB -1.239 17.741 19.000 -0.032 0.000 0.818 165 A HN 0.415 nan 8.150 nan 0.000 0.443 166 T N 0.100 114.638 114.554 -0.028 0.000 2.777 166 T HA 0.016 4.364 4.350 -0.003 0.000 0.266 166 T C 2.206 176.891 174.700 -0.026 0.000 1.040 166 T CA 1.462 63.548 62.100 -0.023 0.000 1.141 166 T CB -0.384 68.472 68.868 -0.019 0.000 0.868 166 T HN 0.588 nan 8.240 nan 0.000 0.444 167 A N 1.075 123.876 122.820 -0.032 0.000 1.902 167 A HA 0.003 4.321 4.320 -0.003 0.000 0.217 167 A C 2.195 179.758 177.584 -0.036 0.000 1.181 167 A CA 1.159 53.175 52.037 -0.035 0.000 0.623 167 A CB -0.718 18.256 19.000 -0.043 0.000 0.818 167 A HN 0.405 nan 8.150 nan 0.000 0.443 168 L N -0.446 120.753 121.223 -0.039 0.000 2.093 168 L HA 0.032 4.370 4.340 -0.003 0.000 0.208 168 L C 2.664 179.518 176.870 -0.028 0.000 1.085 168 L CA 1.821 56.639 54.840 -0.037 0.000 0.755 168 L CB -0.709 41.325 42.059 -0.040 0.000 0.904 168 L HN 0.342 nan 8.230 nan 0.000 0.435 169 A N -0.492 122.312 122.820 -0.026 0.000 1.902 169 A HA -0.136 4.182 4.320 -0.003 0.000 0.217 169 A C 2.455 180.029 177.584 -0.017 0.000 1.181 169 A CA 1.812 53.837 52.037 -0.021 0.000 0.623 169 A CB -1.110 17.878 19.000 -0.020 0.000 0.818 169 A HN 0.525 nan 8.150 nan 0.000 0.443 170 A N -1.024 121.786 122.820 -0.018 0.000 1.902 170 A HA -0.082 4.237 4.320 -0.003 0.000 0.217 170 A C 2.306 179.881 177.584 -0.015 0.000 1.181 170 A CA 2.294 54.322 52.037 -0.015 0.000 0.623 170 A CB -1.321 17.669 19.000 -0.017 0.000 0.818 170 A HN 0.434 nan 8.150 nan 0.000 0.443 171 T N 0.434 114.976 114.554 -0.019 0.000 2.720 171 T HA -0.088 4.261 4.350 -0.003 0.000 0.268 171 T C 1.585 176.277 174.700 -0.012 0.000 1.037 171 T CA 1.630 63.719 62.100 -0.018 0.000 1.144 171 T CB -0.309 68.544 68.868 -0.025 0.000 0.864 171 T HN 0.382 nan 8.240 nan 0.000 0.444 172 L N -0.016 121.201 121.223 -0.011 0.000 2.567 172 L HA 0.323 4.661 4.340 -0.003 0.000 0.225 172 L C 1.758 178.627 176.870 -0.002 0.000 1.119 172 L CA 0.170 55.007 54.840 -0.005 0.000 0.871 172 L CB -0.366 41.690 42.059 -0.006 0.000 1.036 172 L HN 0.439 nan 8.230 nan 0.000 0.459 173 G N 1.212 110.009 108.800 -0.004 0.000 2.273 173 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.280 173 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.280 173 G C 0.265 175.165 174.900 0.000 0.000 1.047 173 G CA 0.251 45.350 45.100 -0.001 0.000 0.869 173 G HN 0.502 nan 8.290 nan 0.000 0.502 174 A N -0.405 122.412 122.820 -0.004 0.000 2.293 174 A HA 0.663 4.982 4.320 -0.003 0.000 0.302 174 A C 0.386 177.965 177.584 -0.008 0.000 1.119 174 A CA -0.402 51.632 52.037 -0.006 0.000 0.823 174 A CB 0.719 19.711 19.000 -0.013 0.000 1.097 174 A HN 0.271 nan 8.150 nan 0.000 0.491 175 D N -0.315 120.080 120.400 -0.007 0.000 2.360 175 D HA 0.428 5.066 4.640 -0.003 0.000 0.242 175 D C -0.760 175.526 176.300 -0.025 0.000 1.184 175 D CA 0.392 54.387 54.000 -0.008 0.000 0.930 175 D CB 1.414 42.215 40.800 0.001 0.000 1.161 175 D HN 0.312 nan 8.370 nan 0.000 0.447 176 L N 1.242 122.451 121.223 -0.023 0.000 2.431 176 L HA 0.518 4.856 4.340 -0.003 0.000 0.266 176 L C -1.516 175.338 176.870 -0.026 0.000 0.978 176 L CA -0.422 54.399 54.840 -0.032 0.000 0.822 176 L CB 1.672 43.718 42.059 -0.023 0.000 1.310 176 L HN 0.306 nan 8.230 nan 0.000 0.409 177 I N 5.761 126.309 120.570 -0.037 0.000 2.478 177 I HA 0.374 4.542 4.170 -0.003 0.000 0.287 177 I C -1.057 175.059 176.117 -0.002 0.000 1.042 177 I CA -0.509 60.784 61.300 -0.012 0.000 1.067 177 I CB 1.910 39.905 38.000 -0.008 0.000 1.233 177 I HN 0.441 nan 8.210 nan 0.000 0.431 178 L N 7.186 128.419 121.223 0.016 0.000 2.264 178 L HA 0.494 4.833 4.340 -0.003 0.000 0.287 178 L C -0.517 176.389 176.870 0.059 0.000 1.039 178 L CA -0.453 54.404 54.840 0.028 0.000 0.829 178 L CB 0.737 42.808 42.059 0.021 0.000 1.211 178 L HN 0.390 nan 8.230 nan 0.000 0.427 179 L N 3.503 124.783 121.223 0.095 0.000 2.292 179 L HA 0.523 4.861 4.340 -0.003 0.000 0.284 179 L C 0.434 177.455 176.870 0.251 0.000 1.065 179 L CA -0.035 54.910 54.840 0.174 0.000 0.806 179 L CB 1.536 43.739 42.059 0.241 0.000 1.175 179 L HN 0.732 nan 8.230 nan 0.000 0.431 180 S N -0.116 115.709 115.700 0.208 0.000 2.806 180 S HA 0.405 4.873 4.470 -0.003 0.000 0.306 180 S C 0.057 174.635 174.600 -0.036 0.000 1.167 180 S CA -0.833 57.492 58.200 0.208 0.000 0.847 180 S CB 1.713 64.961 63.200 0.080 0.000 1.216 180 S HN 0.519 nan 8.310 nan 0.000 0.532 181 D N 0.552 120.960 120.400 0.013 0.000 2.224 181 D HA 0.074 4.712 4.640 -0.003 0.000 0.205 181 D C 1.143 177.224 176.300 -0.366 0.000 0.965 181 D CA 1.229 55.073 54.000 -0.261 0.000 0.852 181 D CB -0.403 40.409 40.800 0.019 0.000 0.947 181 D HN 0.542 nan 8.370 nan 0.000 0.494 182 V N -2.032 117.761 119.914 -0.201 0.000 2.850 182 V HA 0.457 4.575 4.120 -0.003 0.000 0.315 182 V C 0.486 176.492 176.094 -0.145 0.000 1.064 182 V CA -0.931 61.273 62.300 -0.161 0.000 0.979 182 V CB 1.959 33.733 31.823 -0.081 0.000 1.039 182 V HN -0.230 nan 8.190 nan 0.000 0.452 183 S N 2.747 118.383 115.700 -0.107 0.000 4.175 183 S HA 0.534 5.002 4.470 -0.003 0.000 0.193 183 S C 0.838 175.410 174.600 -0.046 0.000 1.373 183 S CA 0.550 58.706 58.200 -0.072 0.000 0.908 183 S CB -1.187 61.990 63.200 -0.038 0.000 1.547 183 S HN 1.945 nan 8.310 nan 0.000 0.440 184 G N 2.022 110.797 108.800 -0.043 0.000 2.527 184 G HA2 -0.223 3.736 3.960 -0.003 0.000 0.227 184 G HA3 -0.223 3.736 3.960 -0.003 0.000 0.227 184 G C -0.462 174.426 174.900 -0.019 0.000 1.291 184 G CA -0.703 44.383 45.100 -0.023 0.000 0.904 184 G HN 0.510 nan 8.290 nan 0.000 0.577 185 I N 1.487 122.050 120.570 -0.013 0.000 2.353 185 I HA 0.449 4.617 4.170 -0.003 0.000 0.293 185 I C 0.661 176.771 176.117 -0.012 0.000 0.992 185 I CA -0.506 60.788 61.300 -0.010 0.000 1.268 185 I CB 1.029 39.025 38.000 -0.006 0.000 1.387 185 I HN 0.376 nan 8.210 nan 0.000 0.478 186 L N 5.005 126.221 121.223 -0.012 0.000 2.360 186 L HA 0.421 4.759 4.340 -0.003 0.000 0.271 186 L C -0.135 176.729 176.870 -0.009 0.000 1.057 186 L CA -0.992 53.841 54.840 -0.012 0.000 0.803 186 L CB 1.063 43.113 42.059 -0.014 0.000 1.207 186 L HN 0.594 nan 8.230 nan 0.000 0.445 187 D N 0.600 120.994 120.400 -0.009 0.000 2.478 187 D HA 0.142 4.780 4.640 -0.003 0.000 0.274 187 D C 1.281 177.577 176.300 -0.007 0.000 1.234 187 D CA -0.294 53.702 54.000 -0.007 0.000 1.069 187 D CB 0.432 41.228 40.800 -0.007 0.000 1.113 187 D HN 0.559 nan 8.370 nan 0.000 0.571 188 G N -1.208 107.588 108.800 -0.006 0.000 2.501 188 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.220 188 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.220 188 G C 1.005 175.901 174.900 -0.006 0.000 1.114 188 G CA 0.449 45.546 45.100 -0.005 0.000 0.757 188 G HN 0.461 nan 8.290 nan 0.000 0.559 189 K N -0.448 119.948 120.400 -0.007 0.000 2.372 189 K HA 0.316 4.635 4.320 -0.003 0.000 0.200 189 K C 1.449 178.044 176.600 -0.009 0.000 1.022 189 K CA 0.308 56.591 56.287 -0.007 0.000 1.125 189 K CB 0.623 33.119 32.500 -0.008 0.000 0.855 189 K HN 0.231 nan 8.250 nan 0.000 0.524 190 G N 1.847 110.641 108.800 -0.009 0.000 2.143 190 G HA2 -0.286 3.673 3.960 -0.003 0.000 0.249 190 G HA3 -0.286 3.673 3.960 -0.003 0.000 0.249 190 G C -0.243 174.649 174.900 -0.014 0.000 0.981 190 G CA -0.018 45.075 45.100 -0.012 0.000 0.665 190 G HN 0.334 nan 8.290 nan 0.000 0.528 191 Q N -0.330 119.462 119.800 -0.013 0.000 2.222 191 Q HA 0.429 4.767 4.340 -0.003 0.000 0.252 191 Q C 0.693 176.684 176.000 -0.015 0.000 0.926 191 Q CA -0.872 54.922 55.803 -0.014 0.000 0.899 191 Q CB 1.492 30.222 28.738 -0.013 0.000 1.250 191 Q HN 0.426 nan 8.270 nan 0.000 0.441 192 R N 2.419 122.909 120.500 -0.017 0.000 2.585 192 R HA 0.069 4.408 4.340 -0.003 0.000 0.275 192 R C -0.808 175.484 176.300 -0.013 0.000 1.018 192 R CA 0.224 56.314 56.100 -0.016 0.000 1.072 192 R CB 0.225 30.514 30.300 -0.018 0.000 0.953 192 R HN 0.563 nan 8.270 nan 0.000 0.419 193 I N 5.159 125.722 120.570 -0.011 0.000 2.312 193 I HA 0.131 4.299 4.170 -0.003 0.000 0.290 193 I C 1.197 177.309 176.117 -0.008 0.000 1.008 193 I CA -0.353 60.942 61.300 -0.009 0.000 1.226 193 I CB 1.731 39.727 38.000 -0.007 0.000 1.371 193 I HN 0.847 nan 8.210 nan 0.000 0.468 194 A N 5.814 128.630 122.820 -0.007 0.000 1.877 194 A HA -0.071 4.247 4.320 -0.003 0.000 0.216 194 A C 0.932 178.514 177.584 -0.003 0.000 1.186 194 A CA 1.380 53.413 52.037 -0.006 0.000 0.620 194 A CB -0.059 18.938 19.000 -0.005 0.000 0.822 194 A HN 0.760 nan 8.150 nan 0.000 0.443 198 A N 0.785 123.604 122.820 -0.001 0.000 1.902 198 A HA 0.356 4.674 4.320 -0.003 0.000 0.217 198 A C 2.597 180.180 177.584 -0.002 0.000 1.181 198 A CA 2.415 54.451 52.037 -0.002 0.000 0.623 198 A CB -1.514 17.485 19.000 -0.002 0.000 0.818 198 A HN 1.667 nan 8.150 nan 0.000 0.443 199 A N -0.186 122.633 122.820 -0.001 0.000 1.908 199 A HA -0.207 4.111 4.320 -0.003 0.000 0.218 199 A C 2.164 179.747 177.584 -0.002 0.000 1.181 199 A CA 2.094 54.131 52.037 -0.001 0.000 0.627 199 A CB -0.472 18.527 19.000 -0.001 0.000 0.818 199 A HN 0.558 nan 8.150 nan 0.000 0.445 200 K N -0.454 119.945 120.400 -0.002 0.000 2.097 200 K HA -0.034 4.285 4.320 -0.003 0.000 0.205 200 K C 2.164 178.763 176.600 -0.002 0.000 1.050 200 K CA 1.097 57.383 56.287 -0.002 0.000 0.938 200 K CB -0.318 32.181 32.500 -0.002 0.000 0.718 200 K HN 0.358 nan 8.250 nan 0.000 0.442 201 A N 1.556 124.375 122.820 -0.002 0.000 1.902 201 A HA -0.237 4.081 4.320 -0.003 0.000 0.217 201 A C 2.014 179.597 177.584 -0.002 0.000 1.181 201 A CA 1.894 53.930 52.037 -0.002 0.000 0.623 201 A CB -0.624 18.375 19.000 -0.002 0.000 0.818 201 A HN 0.622 nan 8.150 nan 0.000 0.443 202 E N -0.656 119.543 120.200 -0.002 0.000 2.058 202 E HA -0.264 4.084 4.350 -0.003 0.000 0.194 202 E C 2.089 178.688 176.600 -0.002 0.000 0.997 202 E CA 1.397 57.796 56.400 -0.002 0.000 0.801 202 E CB -0.159 29.540 29.700 -0.002 0.000 0.746 202 E HN 0.596 nan 8.360 nan 0.000 0.450 203 Q N 0.548 120.347 119.800 -0.002 0.000 2.002 203 Q HA -0.180 4.158 4.340 -0.003 0.000 0.204 203 Q C 2.580 178.579 176.000 -0.002 0.000 0.988 203 Q CA 1.392 57.194 55.803 -0.002 0.000 0.843 203 Q CB -0.583 28.154 28.738 -0.002 0.000 0.908 203 Q HN 0.426 nan 8.270 nan 0.000 0.420 204 L N 0.251 121.473 121.223 -0.002 0.000 2.079 204 L HA -0.198 4.140 4.340 -0.003 0.000 0.210 204 L C 2.364 179.233 176.870 -0.002 0.000 1.081 204 L CA 0.665 55.504 54.840 -0.002 0.000 0.752 204 L CB -0.530 41.528 42.059 -0.002 0.000 0.896 204 L HN 0.203 nan 8.230 nan 0.000 0.433 205 I N -0.323 120.246 120.570 -0.001 0.000 2.252 205 I HA -0.188 3.980 4.170 -0.003 0.000 0.245 205 I C 2.591 178.707 176.117 -0.001 0.000 1.102 205 I CA 1.258 62.558 61.300 -0.001 0.000 1.385 205 I CB -1.057 36.942 38.000 -0.001 0.000 1.064 205 I HN 0.283 nan 8.210 nan 0.000 0.414 206 E N 0.775 120.974 120.200 -0.001 0.000 2.153 206 E HA -0.200 4.148 4.350 -0.003 0.000 0.194 206 E C 2.005 178.604 176.600 -0.001 0.000 0.988 206 E CA 0.946 57.345 56.400 -0.001 0.000 0.811 206 E CB -0.243 29.456 29.700 -0.001 0.000 0.746 206 E HN 0.622 nan 8.360 nan 0.000 0.466 207 Q N -0.782 119.017 119.800 -0.001 0.000 2.403 207 Q HA 0.161 4.499 4.340 -0.003 0.000 0.203 207 Q C 0.851 176.851 176.000 -0.001 0.000 0.932 207 Q CA 0.438 56.240 55.803 -0.001 0.000 0.945 207 Q CB 0.558 29.295 28.738 -0.002 0.000 1.045 207 Q HN 0.345 nan 8.270 nan 0.000 0.511 208 G N 1.051 109.850 108.800 -0.001 0.000 2.153 208 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.252 208 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.252 208 G C 0.676 175.575 174.900 -0.001 0.000 0.994 208 G CA 0.266 45.366 45.100 -0.001 0.000 0.698 208 G HN 0.321 nan 8.290 nan 0.000 0.521 209 I N 0.018 120.587 120.570 -0.001 0.000 2.400 209 I HA 0.204 4.373 4.170 -0.003 0.000 0.248 209 I C 1.729 177.845 176.117 -0.002 0.000 1.109 209 I CA 0.797 62.096 61.300 -0.002 0.000 1.425 209 I CB -0.401 37.598 38.000 -0.003 0.000 1.094 209 I HN 0.223 nan 8.210 nan 0.000 0.425 210 I N 2.245 122.815 120.570 -0.001 0.000 2.297 210 I HA 0.121 4.289 4.170 -0.003 0.000 0.291 210 I C 0.433 176.551 176.117 0.000 0.000 1.033 210 I CA -0.066 61.233 61.300 -0.001 0.000 1.253 210 I CB 0.924 38.924 38.000 -0.001 0.000 1.396 210 I HN 0.178 nan 8.210 nan 0.000 0.476 211 T N 1.077 115.632 114.554 0.001 0.000 2.831 211 T HA 0.353 4.701 4.350 -0.003 0.000 0.287 211 T C 0.133 174.835 174.700 0.004 0.000 1.070 211 T CA -0.400 61.702 62.100 0.002 0.000 1.010 211 T CB 2.231 71.100 68.868 0.002 0.000 1.264 211 T HN 0.836 nan 8.240 nan 0.000 0.532 212 D N 0.749 121.152 120.400 0.005 0.000 3.584 212 D HA -0.246 4.392 4.640 -0.003 0.000 0.153 212 D C 0.879 177.183 176.300 0.007 0.000 0.949 212 D CA 1.772 55.776 54.000 0.007 0.000 1.011 212 D CB -1.593 39.212 40.800 0.009 0.000 0.476 212 D HN 1.154 nan 8.370 nan 0.000 0.460 216 V N 1.999 121.914 119.914 0.003 0.000 2.358 216 V HA -0.234 3.885 4.120 -0.003 0.000 0.246 216 V C 2.351 178.446 176.094 0.001 0.000 1.047 216 V CA 2.447 64.748 62.300 0.002 0.000 1.035 216 V CB -0.546 31.279 31.823 0.003 0.000 0.658 216 V HN 0.322 nan 8.190 nan 0.000 0.452 217 K N -0.111 120.292 120.400 0.004 0.000 2.026 217 K HA -0.166 4.153 4.320 -0.003 0.000 0.208 217 K C 2.236 178.837 176.600 0.002 0.000 1.048 217 K CA 1.702 57.992 56.287 0.005 0.000 0.929 217 K CB -0.314 32.192 32.500 0.010 0.000 0.713 217 K HN 0.283 nan 8.250 nan 0.000 0.439 218 V N 1.728 121.643 119.914 0.002 0.000 2.343 218 V HA -0.247 3.871 4.120 -0.003 0.000 0.247 218 V C 1.325 177.418 176.094 -0.001 0.000 1.051 218 V CA 2.223 64.523 62.300 0.000 0.000 1.036 218 V CB -0.491 31.332 31.823 -0.000 0.000 0.654 218 V HN 0.428 nan 8.190 nan 0.000 0.451 219 N N 0.719 119.418 118.700 -0.002 0.000 2.166 219 N HA -0.074 4.664 4.740 -0.003 0.000 0.186 219 N C 1.779 177.286 175.510 -0.004 0.000 1.019 219 N CA 1.632 54.680 53.050 -0.003 0.000 0.856 219 N CB -0.542 37.943 38.487 -0.003 0.000 0.993 219 N HN 0.589 nan 8.380 nan 0.000 0.426 220 A N 0.573 123.391 122.820 -0.004 0.000 1.873 220 A HA 0.088 4.407 4.320 -0.003 0.000 0.215 220 A C 2.278 179.859 177.584 -0.006 0.000 1.186 220 A CA 1.705 53.738 52.037 -0.007 0.000 0.616 220 A CB -1.000 17.995 19.000 -0.007 0.000 0.823 220 A HN 0.299 nan 8.150 nan 0.000 0.442 221 A N -0.282 122.536 122.820 -0.004 0.000 1.902 221 A HA -0.038 4.281 4.320 -0.003 0.000 0.217 221 A C 2.179 179.761 177.584 -0.003 0.000 1.181 221 A CA 1.501 53.536 52.037 -0.003 0.000 0.623 221 A CB -0.621 18.379 19.000 -0.000 0.000 0.818 221 A HN 0.461 nan 8.150 nan 0.000 0.443 222 L N -0.553 120.668 121.223 -0.003 0.000 2.046 222 L HA -0.199 4.139 4.340 -0.003 0.000 0.208 222 L C 2.445 179.313 176.870 -0.004 0.000 1.077 222 L CA 1.696 56.534 54.840 -0.003 0.000 0.747 222 L CB -0.512 41.545 42.059 -0.003 0.000 0.896 222 L HN 0.464 nan 8.230 nan 0.000 0.432 223 D N 0.059 120.455 120.400 -0.005 0.000 2.097 223 D HA -0.196 4.442 4.640 -0.003 0.000 0.195 223 D C 2.136 178.432 176.300 -0.007 0.000 0.989 223 D CA 1.521 55.517 54.000 -0.007 0.000 0.827 223 D CB 0.118 40.913 40.800 -0.009 0.000 0.966 223 D HN 0.242 nan 8.370 nan 0.000 0.456 224 A N 0.605 123.420 122.820 -0.008 0.000 1.877 224 A HA 0.030 4.349 4.320 -0.003 0.000 0.216 224 A C 2.437 180.017 177.584 -0.005 0.000 1.186 224 A CA 2.480 54.513 52.037 -0.008 0.000 0.620 224 A CB -1.186 17.808 19.000 -0.009 0.000 0.822 224 A HN 0.337 nan 8.150 nan 0.000 0.443 225 A N 0.846 123.664 122.820 -0.004 0.000 1.908 225 A HA -0.218 4.100 4.320 -0.003 0.000 0.218 225 A C 2.228 179.811 177.584 -0.001 0.000 1.181 225 A CA 1.976 54.012 52.037 -0.001 0.000 0.627 225 A CB -0.562 18.437 19.000 -0.000 0.000 0.818 225 A HN 0.741 nan 8.150 nan 0.000 0.445 226 R N -1.453 119.045 120.500 -0.002 0.000 2.115 226 R HA -0.015 4.323 4.340 -0.003 0.000 0.226 226 R C 1.803 178.102 176.300 -0.003 0.000 1.100 226 R CA 1.734 57.833 56.100 -0.002 0.000 0.980 226 R CB -1.130 29.168 30.300 -0.003 0.000 0.875 226 R HN 0.297 nan 8.270 nan 0.000 0.445 227 T N 1.814 116.366 114.554 -0.004 0.000 2.770 227 T HA 0.062 4.410 4.350 -0.003 0.000 0.263 227 T C 1.820 176.518 174.700 -0.004 0.000 1.039 227 T CA 1.153 63.250 62.100 -0.005 0.000 1.142 227 T CB -0.071 68.793 68.868 -0.007 0.000 0.868 227 T HN 0.125 nan 8.240 nan 0.000 0.435 228 L N 0.239 121.460 121.223 -0.003 0.000 2.270 228 L HA 0.245 4.583 4.340 -0.003 0.000 0.210 228 L C 2.090 178.960 176.870 0.001 0.000 1.104 228 L CA 0.651 55.490 54.840 -0.001 0.000 0.804 228 L CB -0.595 41.463 42.059 -0.001 0.000 0.937 228 L HN 0.503 nan 8.230 nan 0.000 0.450 229 G N 0.885 109.686 108.800 0.001 0.000 2.143 229 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.248 229 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.248 229 G C 0.139 175.042 174.900 0.005 0.000 0.991 229 G CA 0.091 45.192 45.100 0.003 0.000 0.689 229 G HN 0.413 nan 8.290 nan 0.000 0.522 230 R N -0.445 120.058 120.500 0.005 0.000 2.795 230 R HA 0.575 4.913 4.340 -0.003 0.000 0.275 230 R C -2.931 173.373 176.300 0.006 0.000 0.981 230 R CA -2.178 53.926 56.100 0.007 0.000 0.917 230 R CB 1.623 31.928 30.300 0.009 0.000 1.202 230 R HN 0.030 nan 8.270 nan 0.000 0.469 231 P HA 0.089 nan 4.420 nan 0.000 0.269 231 P C -0.939 176.365 177.300 0.007 0.000 1.215 231 P CA -0.314 62.791 63.100 0.008 0.000 0.780 231 P CB 0.659 32.365 31.700 0.011 0.000 0.898 232 V N 2.722 122.640 119.914 0.005 0.000 2.588 232 V HA 0.305 4.424 4.120 -0.003 0.000 0.304 232 V C -0.426 175.671 176.094 0.006 0.000 1.042 232 V CA -0.529 61.774 62.300 0.004 0.000 0.877 232 V CB 2.042 33.865 31.823 0.000 0.000 0.996 232 V HN 0.473 nan 8.190 nan 0.000 0.425 233 D N 4.109 124.514 120.400 0.009 0.000 2.185 233 D HA 0.587 5.225 4.640 -0.003 0.000 0.247 233 D C -0.585 175.723 176.300 0.014 0.000 1.027 233 D CA -0.134 53.873 54.000 0.012 0.000 0.861 233 D CB 2.783 43.595 40.800 0.020 0.000 1.202 233 D HN 0.319 nan 8.370 nan 0.000 0.453 234 I N 1.559 122.135 120.570 0.010 0.000 2.382 234 I HA 0.561 4.730 4.170 -0.003 0.000 0.286 234 I C -0.067 176.053 176.117 0.005 0.000 1.002 234 I CA -0.391 60.916 61.300 0.011 0.000 1.135 234 I CB 1.561 39.564 38.000 0.006 0.000 1.288 234 I HN 0.335 nan 8.210 nan 0.000 0.448 235 A N 4.241 127.066 122.820 0.009 0.000 2.583 235 A HA 0.773 5.091 4.320 -0.003 0.000 0.289 235 A C -0.918 176.641 177.584 -0.041 0.000 1.151 235 A CA -0.551 51.477 52.037 -0.014 0.000 0.695 235 A CB 1.945 20.943 19.000 -0.004 0.000 1.290 235 A HN 0.493 nan 8.150 nan 0.000 0.419 236 S N -0.354 115.277 115.700 -0.114 0.000 2.616 236 S HA 0.529 4.997 4.470 -0.003 0.000 0.277 236 S C 0.304 174.767 174.600 -0.228 0.000 1.234 236 S CA -0.101 57.930 58.200 -0.282 0.000 1.028 236 S CB 0.378 63.336 63.200 -0.404 0.000 0.988 236 S HN 1.041 nan 8.310 nan 0.000 0.522 237 W N 3.883 125.109 121.300 -0.123 0.000 3.127 237 W HA 0.283 4.941 4.660 -0.003 0.000 0.344 237 W C 0.994 177.403 176.519 -0.184 0.000 1.151 237 W CA -0.490 56.780 57.345 -0.125 0.000 1.765 237 W CB -0.422 28.987 29.460 -0.085 0.000 1.085 237 W HN 0.640 nan 8.180 nan 0.000 0.596 238 R N 0.567 120.566 120.500 -0.834 0.000 2.115 238 R HA -0.072 4.266 4.340 -0.003 0.000 0.230 238 R C 0.058 176.037 176.300 -0.535 0.000 1.111 238 R CA 0.962 56.547 56.100 -0.858 0.000 0.976 238 R CB -0.327 29.204 30.300 -1.282 0.000 0.870 238 R HN 0.100 nan 8.270 nan 0.000 0.445 239 H N -0.526 118.466 119.070 -0.130 0.000 2.623 239 H HA 0.262 4.816 4.556 -0.003 0.000 0.299 239 H C 0.715 176.007 175.328 -0.059 0.000 1.052 239 H CA -0.385 55.615 56.048 -0.081 0.000 1.231 239 H CB 1.493 31.195 29.762 -0.099 0.000 1.389 239 H HN 0.105 nan 8.280 nan 0.000 0.469 240 A N 3.992 126.858 122.820 0.077 0.000 1.903 240 A HA -0.264 4.054 4.320 -0.003 0.000 0.219 240 A C 2.210 179.795 177.584 0.001 0.000 1.191 240 A CA 1.968 54.026 52.037 0.034 0.000 0.638 240 A CB -0.256 18.776 19.000 0.052 0.000 0.823 240 A HN 0.788 nan 8.150 nan 0.000 0.451 241 E N 0.298 120.507 120.200 0.015 0.000 2.265 241 E HA -0.260 4.088 4.350 -0.003 0.000 0.196 241 E C 1.650 178.229 176.600 -0.035 0.000 0.996 241 E CA 1.670 58.065 56.400 -0.009 0.000 0.832 241 E CB -0.554 29.141 29.700 -0.009 0.000 0.756 241 E HN 0.823 nan 8.360 nan 0.000 0.491 242 Q N 0.274 120.050 119.800 -0.040 0.000 2.354 242 Q HA 0.153 4.491 4.340 -0.003 0.000 0.203 242 Q C 2.524 178.416 176.000 -0.179 0.000 0.933 242 Q CA 0.324 56.082 55.803 -0.075 0.000 0.901 242 Q CB 0.066 28.782 28.738 -0.036 0.000 1.007 242 Q HN 0.278 nan 8.270 nan 0.000 0.495 243 L N 0.850 121.919 121.223 -0.256 0.000 1.990 243 L HA -0.196 4.142 4.340 -0.003 0.000 0.213 243 L C -0.626 175.847 176.870 -0.662 0.000 1.072 243 L CA 1.591 56.080 54.840 -0.586 0.000 0.755 243 L CB -1.840 39.911 42.059 -0.514 0.000 0.889 243 L HN 0.154 nan 8.230 nan 0.000 0.432 244 P HA -0.194 nan 4.420 nan 0.000 0.214 244 P C 1.544 178.824 177.300 -0.032 0.000 1.163 244 P CA 1.967 65.011 63.100 -0.093 0.000 0.883 244 P CB -0.043 31.659 31.700 0.002 0.000 0.788 245 A N -0.825 121.967 122.820 -0.046 0.000 1.933 245 A HA -0.192 4.126 4.320 -0.003 0.000 0.218 245 A C 2.139 179.721 177.584 -0.003 0.000 1.175 245 A CA 1.545 53.582 52.037 0.001 0.000 0.628 245 A CB -1.707 17.286 19.000 -0.012 0.000 0.814 245 A HN 0.151 nan 8.150 nan 0.000 0.444 246 L N -0.593 120.573 121.223 -0.095 0.000 1.970 246 L HA -0.105 4.233 4.340 -0.003 0.000 0.212 246 L C 2.237 179.157 176.870 0.082 0.000 1.071 246 L CA 1.995 56.796 54.840 -0.066 0.000 0.751 246 L CB -0.983 40.959 42.059 -0.195 0.000 0.889 246 L HN 0.472 nan 8.230 nan 0.000 0.432 247 F N -0.586 119.325 119.950 -0.065 0.000 2.408 247 F HA -0.200 4.325 4.527 -0.003 0.000 0.300 247 F C 2.319 178.101 175.800 -0.031 0.000 1.090 247 F CA 0.931 58.828 58.000 -0.172 0.000 1.427 247 F CB -0.367 38.448 39.000 -0.308 0.000 1.070 247 F HN 0.416 nan 8.300 nan 0.000 0.549 248 N N -0.332 118.518 118.700 0.250 0.000 2.373 248 N HA 0.202 4.941 4.740 -0.003 0.000 0.181 248 N C 0.573 176.195 175.510 0.188 0.000 1.082 248 N CA 0.575 53.792 53.050 0.278 0.000 0.885 248 N CB 0.400 39.049 38.487 0.270 0.000 0.977 248 N HN 0.308 nan 8.380 nan 0.000 0.462 254 T N 1.104 115.655 114.554 -0.006 0.000 2.779 254 T HA 0.618 4.966 4.350 -0.003 0.000 0.280 254 T C -0.294 174.407 174.700 0.001 0.000 0.987 254 T CA -0.342 61.756 62.100 -0.004 0.000 0.966 254 T CB 1.804 70.669 68.868 -0.005 0.000 0.933 254 T HN 0.545 nan 8.240 nan 0.000 0.442 255 R N 3.266 123.767 120.500 0.002 0.000 2.229 255 R HA 0.468 4.807 4.340 -0.003 0.000 0.332 255 R C -0.831 175.471 176.300 0.003 0.000 0.989 255 R CA -0.657 55.446 56.100 0.004 0.000 0.842 255 R CB 0.137 30.441 30.300 0.006 0.000 1.119 255 R HN 0.432 nan 8.270 nan 0.000 0.456 256 I N 5.982 126.554 120.570 0.003 0.000 2.416 256 I HA 0.146 4.314 4.170 -0.003 0.000 0.288 256 I C -0.259 175.860 176.117 0.003 0.000 1.051 256 I CA 0.138 61.439 61.300 0.002 0.000 1.375 256 I CB 1.094 39.094 38.000 0.001 0.000 1.407 256 I HN 0.466 nan 8.210 nan 0.000 0.516 257 L N 6.521 127.745 121.223 0.002 0.000 2.317 257 L HA 0.864 5.202 4.340 -0.003 0.000 0.281 257 L C 0.157 177.028 176.870 0.001 0.000 1.024 257 L CA -0.511 54.331 54.840 0.003 0.000 0.810 257 L CB 1.370 43.430 42.059 0.003 0.000 1.240 257 L HN 0.703 nan 8.230 nan 0.000 0.427 258 A N 0.000 122.821 122.820 0.002 0.000 2.254 258 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 258 A CA 0.000 52.037 52.037 0.001 0.000 0.836 258 A CB 0.000 19.000 19.000 0.000 0.000 0.831 258 A HN 0.000 nan 8.150 nan 0.000 0.486