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 1gz0_1_F DATA FIRST_RESID -10 DATA SEQUENCE SSGLVPRGSH XXSEXIYGIH AVQALLERAP ERFQEVFILK GREDKRLLPL DATA SEQUENCE IHALESQGVV IQLANRQYLD EKSDGAVHQG IIARVKPGRQ YQENDLPDLI DATA SEQUENCE ASLDQPFLLI LDGVTDPHNL GACLRSADAA GVHAVIVPKD RSAQLNATAK DATA SEQUENCE KVACGAAESV PLIRVTNLAR TXRXLQEENI WIVGTAGEAD HTLYQSKXTG DATA SEQUENCE RLALVXGAEG EGXRRLTREH CDELISIPXA GSVSSLNVSV ATGICLFEAV DATA SEQUENCE RQRS 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 -10 S HA 0.000 nan 4.470 nan 0.000 0.327 -10 S C 0.000 174.598 174.600 -0.003 0.000 1.055 -10 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 -10 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 -9 S N 0.006 115.704 115.700 -0.003 0.000 3.636 -9 S HA 0.787 5.257 4.470 0.001 0.000 0.304 -9 S C -0.164 174.433 174.600 -0.004 0.000 1.165 -9 S CA -0.177 58.021 58.200 -0.003 0.000 1.244 -9 S CB 0.618 63.816 63.200 -0.004 0.000 1.621 -9 S HN 1.945 nan 8.310 nan 0.000 0.537 -8 G N 0.639 109.437 108.800 -0.004 0.000 1.959 -8 G HA2 0.451 4.412 3.960 0.001 0.000 0.289 -8 G HA3 0.451 4.412 3.960 0.001 0.000 0.289 -8 G C -1.472 173.424 174.900 -0.006 0.000 1.705 -8 G CA -0.883 44.214 45.100 -0.005 0.000 0.913 -8 G HN 0.693 nan 8.290 nan 0.000 0.686 -7 L N 1.313 122.532 121.223 -0.006 0.000 2.360 -7 L HA 0.851 5.191 4.340 0.001 0.000 0.271 -7 L C -0.120 176.745 176.870 -0.009 0.000 1.057 -7 L CA -1.299 53.537 54.840 -0.008 0.000 0.803 -7 L CB 1.868 43.923 42.059 -0.008 0.000 1.207 -7 L HN 0.249 nan 8.230 nan 0.000 0.445 -6 V N 1.882 121.790 119.914 -0.011 0.000 2.612 -6 V HA 0.278 4.399 4.120 0.001 0.000 0.301 -6 V C -2.039 174.045 176.094 -0.016 0.000 1.059 -6 V CA -1.172 61.120 62.300 -0.013 0.000 0.886 -6 V CB 2.071 33.886 31.823 -0.012 0.000 1.007 -6 V HN 0.724 nan 8.190 nan 0.000 0.426 -5 P HA 0.099 nan 4.420 nan 0.000 0.261 -5 P C 0.697 177.978 177.300 -0.032 0.000 1.203 -5 P CA -0.069 63.017 63.100 -0.023 0.000 0.767 -5 P CB 0.826 32.513 31.700 -0.021 0.000 0.785 -4 R N 3.229 123.707 120.500 -0.037 0.000 2.139 -4 R HA -0.067 4.273 4.340 0.001 0.000 0.243 -4 R C 0.756 177.014 176.300 -0.071 0.000 1.145 -4 R CA 1.439 57.511 56.100 -0.047 0.000 0.976 -4 R CB -0.503 29.768 30.300 -0.047 0.000 0.866 -4 R HN 0.837 nan 8.270 nan 0.000 0.449 -3 G N -0.320 108.432 108.800 -0.080 0.000 3.367 -3 G HA2 -0.136 3.824 3.960 0.001 0.000 0.686 -3 G HA3 -0.136 3.824 3.960 0.001 0.000 0.686 -3 G C -0.874 173.909 174.900 -0.195 0.000 1.146 -3 G CA -0.211 44.819 45.100 -0.117 0.000 0.913 -3 G HN 0.273 nan 8.290 nan 0.000 0.554 -2 S N 1.028 116.637 115.700 -0.152 0.000 2.718 -2 S HA 0.921 5.391 4.470 0.001 0.000 0.300 -2 S C 0.263 174.788 174.600 -0.126 0.000 1.117 -2 S CA -0.389 57.722 58.200 -0.148 0.000 1.002 -2 S CB 1.093 64.264 63.200 -0.049 0.000 1.092 -2 S HN 0.709 nan 8.310 nan 0.000 0.542 6 Y N 1.668 122.013 120.300 0.075 0.000 3.105 6 Y HA 0.409 4.960 4.550 0.001 0.000 0.216 6 Y C 1.356 177.335 175.900 0.132 0.000 0.943 6 Y CA 0.377 58.550 58.100 0.123 0.000 1.535 6 Y CB -0.612 37.921 38.460 0.123 0.000 1.475 6 Y HN 0.456 nan 8.280 nan 0.000 0.435 7 G N 0.962 109.938 108.800 0.293 0.000 2.594 7 G HA2 0.181 4.141 3.960 0.001 0.000 0.243 7 G HA3 0.181 4.141 3.960 0.001 0.000 0.243 7 G C 0.818 175.816 174.900 0.164 0.000 1.229 7 G CA -0.265 44.965 45.100 0.216 0.000 0.843 7 G HN 0.340 nan 8.290 nan 0.000 0.578 8 I N -0.360 120.288 120.570 0.130 0.000 2.361 8 I HA -0.157 4.013 4.170 0.001 0.000 0.251 8 I C 1.460 177.568 176.117 -0.014 0.000 1.133 8 I CA 1.017 62.341 61.300 0.041 0.000 1.413 8 I CB -0.188 37.801 38.000 -0.017 0.000 1.073 8 I HN 0.479 nan 8.210 nan 0.000 0.424 9 H N 0.023 119.135 119.070 0.070 0.000 2.787 9 H HA 0.270 4.826 4.556 0.001 0.000 0.302 9 H C 0.843 176.207 175.328 0.060 0.000 1.098 9 H CA 0.468 56.551 56.048 0.058 0.000 1.192 9 H CB 0.210 29.999 29.762 0.045 0.000 1.316 9 H HN 0.356 nan 8.280 nan 0.000 0.590 10 A N -1.380 121.518 122.820 0.130 0.000 1.461 10 A HA 0.021 4.341 4.320 0.001 0.000 0.209 10 A C 1.718 179.361 177.584 0.098 0.000 1.769 10 A CA 0.208 52.304 52.037 0.099 0.000 1.456 10 A CB -0.205 18.853 19.000 0.096 0.000 1.363 10 A HN 0.153 nan 8.150 nan 0.000 0.395 11 V N 1.042 121.027 119.914 0.118 0.000 2.407 11 V HA -0.203 3.917 4.120 0.001 0.000 0.248 11 V C 2.494 178.719 176.094 0.218 0.000 1.055 11 V CA 2.573 64.989 62.300 0.194 0.000 1.049 11 V CB -0.327 31.585 31.823 0.149 0.000 0.662 11 V HN 0.679 nan 8.190 nan 0.000 0.455 12 Q N -0.346 119.516 119.800 0.103 0.000 2.396 12 Q HA 0.251 4.591 4.340 0.001 0.000 0.209 12 Q C 1.791 177.820 176.000 0.049 0.000 0.906 12 Q CA 1.152 56.983 55.803 0.048 0.000 0.927 12 Q CB 0.034 28.761 28.738 -0.018 0.000 1.069 12 Q HN 0.537 nan 8.270 nan 0.000 0.523 13 A N -0.012 122.846 122.820 0.065 0.000 1.911 13 A HA 0.059 4.379 4.320 0.001 0.000 0.212 13 A C 1.788 179.432 177.584 0.101 0.000 1.189 13 A CA 0.833 52.910 52.037 0.067 0.000 0.639 13 A CB -0.539 18.511 19.000 0.084 0.000 0.839 13 A HN 0.410 nan 8.150 nan 0.000 0.449 14 L N -0.325 120.974 121.223 0.127 0.000 2.376 14 L HA 0.054 4.395 4.340 0.001 0.000 0.219 14 L C 2.106 179.173 176.870 0.329 0.000 1.133 14 L CA 0.911 55.828 54.840 0.130 0.000 0.816 14 L CB -0.206 41.831 42.059 -0.037 0.000 0.933 14 L HN 0.481 nan 8.230 nan 0.000 0.449 15 L N -0.743 120.712 121.223 0.387 0.000 2.046 15 L HA -0.232 4.109 4.340 0.001 0.000 0.208 15 L C 2.379 179.333 176.870 0.140 0.000 1.077 15 L CA 2.113 57.117 54.840 0.272 0.000 0.747 15 L CB -0.140 41.927 42.059 0.013 0.000 0.896 15 L HN 0.461 nan 8.230 nan 0.000 0.432 16 E N -0.936 119.324 120.200 0.101 0.000 2.307 16 E HA -0.105 4.245 4.350 0.001 0.000 0.195 16 E C 2.244 178.888 176.600 0.074 0.000 0.975 16 E CA -0.018 56.422 56.400 0.067 0.000 0.878 16 E CB 0.187 29.913 29.700 0.044 0.000 0.845 16 E HN 0.437 nan 8.360 nan 0.000 0.488 17 R N 0.155 120.705 120.500 0.085 0.000 2.073 17 R HA 0.077 4.417 4.340 0.001 0.000 0.229 17 R C 0.437 176.779 176.300 0.070 0.000 1.120 17 R CA 1.183 57.325 56.100 0.070 0.000 0.967 17 R CB 0.224 30.562 30.300 0.063 0.000 0.862 17 R HN 0.001 nan 8.270 nan 0.000 0.436 18 A N 0.436 123.309 122.820 0.089 0.000 3.158 18 A HA 0.253 4.574 4.320 0.001 0.000 0.302 18 A C -2.244 175.422 177.584 0.137 0.000 1.162 18 A CA -1.064 51.018 52.037 0.075 0.000 0.824 18 A CB 0.906 19.920 19.000 0.023 0.000 1.322 18 A HN -0.043 nan 8.150 nan 0.000 0.510 19 P HA -0.174 nan 4.420 nan 0.000 0.217 19 P C 0.817 178.273 177.300 0.260 0.000 1.151 19 P CA 1.633 64.918 63.100 0.308 0.000 0.828 19 P CB 0.235 32.017 31.700 0.137 0.000 0.788 20 E N 0.674 120.947 120.200 0.121 0.000 2.331 20 E HA -0.161 4.189 4.350 0.001 0.000 0.199 20 E C 1.933 178.561 176.600 0.046 0.000 1.008 20 E CA 1.006 57.449 56.400 0.072 0.000 0.843 20 E CB -1.124 28.596 29.700 0.034 0.000 0.761 20 E HN 0.332 nan 8.360 nan 0.000 0.507 21 R N -0.397 120.112 120.500 0.015 0.000 2.275 21 R HA 0.138 4.478 4.340 0.001 0.000 0.199 21 R C -0.164 176.063 176.300 -0.122 0.000 0.989 21 R CA -0.149 55.901 56.100 -0.083 0.000 1.016 21 R CB -0.111 30.096 30.300 -0.155 0.000 0.918 21 R HN 0.118 nan 8.270 nan 0.000 0.473 22 F N 1.241 121.159 119.950 -0.053 0.000 2.538 22 F HA -0.041 4.486 4.527 0.000 0.000 0.371 22 F C 1.590 177.345 175.800 -0.075 0.000 1.087 22 F CA 0.785 58.744 58.000 -0.069 0.000 1.250 22 F CB 0.857 39.816 39.000 -0.067 0.000 1.110 22 F HN -0.063 nan 8.300 nan 0.000 0.570 23 Q N 1.158 121.010 119.800 0.087 0.000 2.586 23 Q HA 0.175 4.515 4.340 0.001 0.000 0.243 23 Q C -0.211 175.784 176.000 -0.008 0.000 0.846 23 Q CA 0.058 55.874 55.803 0.022 0.000 0.959 23 Q CB 1.086 29.812 28.738 -0.020 0.000 1.227 23 Q HN 0.689 nan 8.270 nan 0.000 0.611 24 E N 0.145 120.308 120.200 -0.061 0.000 2.343 24 E HA 0.477 4.827 4.350 0.001 0.000 0.278 24 E C -1.845 174.516 176.600 -0.398 0.000 0.910 24 E CA -0.524 55.739 56.400 -0.228 0.000 0.757 24 E CB 2.519 32.063 29.700 -0.259 0.000 1.218 24 E HN -0.123 nan 8.360 nan 0.000 0.435 25 V N 3.854 123.461 119.914 -0.511 0.000 2.709 25 V HA 0.561 4.681 4.120 0.001 0.000 0.308 25 V C -1.168 174.586 176.094 -0.567 0.000 1.062 25 V CA -0.665 61.364 62.300 -0.452 0.000 0.901 25 V CB 1.333 33.058 31.823 -0.164 0.000 1.003 25 V HN 0.521 nan 8.190 nan 0.000 0.425 26 F N 4.957 124.934 119.950 0.045 0.000 2.508 26 F HA 0.849 5.376 4.527 0.000 0.000 0.325 26 F C 0.182 175.985 175.800 0.005 0.000 1.090 26 F CA -0.885 57.134 58.000 0.032 0.000 0.945 26 F CB 1.682 40.730 39.000 0.080 0.000 1.156 26 F HN 0.455 nan 8.300 nan 0.000 0.463 27 I N -0.577 120.110 120.570 0.196 0.000 3.352 27 I HA 0.654 4.825 4.170 0.001 0.000 0.316 27 I C -1.369 174.790 176.117 0.070 0.000 1.214 27 I CA -1.880 59.477 61.300 0.095 0.000 0.934 27 I CB 1.740 39.773 38.000 0.054 0.000 1.310 27 I HN 0.305 nan 8.210 nan 0.000 0.475 28 L N 0.522 121.774 121.223 0.047 0.000 2.416 28 L HA 0.456 4.797 4.340 0.001 0.000 0.272 28 L C 0.218 177.101 176.870 0.022 0.000 1.161 28 L CA -0.123 54.738 54.840 0.035 0.000 0.845 28 L CB -0.392 41.690 42.059 0.038 0.000 1.119 28 L HN 0.659 nan 8.230 nan 0.000 0.464 29 K N 2.463 122.869 120.400 0.010 0.000 2.379 29 K HA 0.425 4.745 4.320 0.001 0.000 0.284 29 K C 1.113 177.715 176.600 0.003 0.000 1.044 29 K CA 0.625 56.913 56.287 0.001 0.000 0.974 29 K CB 0.219 32.711 32.500 -0.013 0.000 0.962 29 K HN 1.020 nan 8.250 nan 0.000 0.474 30 G N 4.305 113.107 108.800 0.003 0.000 2.416 30 G HA2 -0.328 3.633 3.960 0.001 0.000 0.301 30 G HA3 -0.328 3.633 3.960 0.001 0.000 0.301 30 G C -0.513 174.390 174.900 0.005 0.000 0.985 30 G CA 0.561 45.663 45.100 0.002 0.000 0.934 30 G HN 0.670 nan 8.290 nan 0.000 0.513 31 R N 0.016 120.520 120.500 0.007 0.000 2.388 31 R HA 0.350 4.691 4.340 0.001 0.000 0.314 31 R C 0.234 176.538 176.300 0.007 0.000 0.959 31 R CA -0.786 55.319 56.100 0.010 0.000 0.851 31 R CB 1.544 31.854 30.300 0.016 0.000 1.168 31 R HN 0.519 nan 8.270 nan 0.000 0.472 32 E N 2.447 122.649 120.200 0.003 0.000 2.437 32 E HA -0.105 4.245 4.350 0.001 0.000 0.263 32 E C -0.708 175.891 176.600 -0.001 0.000 1.030 32 E CA 0.539 56.937 56.400 -0.003 0.000 0.934 32 E CB 0.617 30.315 29.700 -0.004 0.000 0.943 32 E HN 0.419 nan 8.360 nan 0.000 0.444 33 D N 3.374 123.768 120.400 -0.009 0.000 2.312 33 D HA 0.070 4.711 4.640 0.001 0.000 0.229 33 D C -0.220 176.066 176.300 -0.023 0.000 1.337 33 D CA -0.301 53.695 54.000 -0.007 0.000 0.964 33 D CB 0.711 41.513 40.800 0.004 0.000 1.456 33 D HN 0.442 nan 8.370 nan 0.000 0.547 34 K N 0.778 121.164 120.400 -0.022 0.000 2.362 34 K HA -0.132 4.188 4.320 0.001 0.000 0.202 34 K C 1.827 178.402 176.600 -0.041 0.000 1.045 34 K CA 0.897 57.163 56.287 -0.034 0.000 0.936 34 K CB 0.396 32.883 32.500 -0.021 0.000 0.747 34 K HN 0.173 nan 8.250 nan 0.000 0.467 35 R N 0.412 120.896 120.500 -0.027 0.000 2.254 35 R HA 0.112 4.452 4.340 0.001 0.000 0.195 35 R C 1.585 177.864 176.300 -0.036 0.000 0.957 35 R CA 0.236 56.321 56.100 -0.025 0.000 1.024 35 R CB 0.258 30.555 30.300 -0.005 0.000 0.952 35 R HN 0.134 nan 8.270 nan 0.000 0.484 36 L N 0.278 121.478 121.223 -0.039 0.000 2.270 36 L HA -0.042 4.298 4.340 0.001 0.000 0.210 36 L C 1.915 178.731 176.870 -0.091 0.000 1.104 36 L CA 0.148 54.962 54.840 -0.043 0.000 0.804 36 L CB -0.153 41.893 42.059 -0.022 0.000 0.937 36 L HN 0.204 nan 8.230 nan 0.000 0.450 37 L N 1.162 122.301 121.223 -0.140 0.000 2.027 37 L HA -0.071 4.269 4.340 0.001 0.000 0.206 37 L C -0.390 176.246 176.870 -0.391 0.000 1.074 37 L CA 2.073 56.742 54.840 -0.286 0.000 0.745 37 L CB -1.397 40.476 42.059 -0.310 0.000 0.898 37 L HN 0.094 nan 8.230 nan 0.000 0.433 38 P HA -0.186 nan 4.420 nan 0.000 0.225 38 P C 1.976 179.244 177.300 -0.053 0.000 1.148 38 P CA 1.434 64.457 63.100 -0.127 0.000 0.779 38 P CB 0.135 31.800 31.700 -0.059 0.000 0.780 39 L N -0.535 120.644 121.223 -0.073 0.000 2.116 39 L HA 0.107 4.447 4.340 0.001 0.000 0.200 39 L C 2.284 179.128 176.870 -0.044 0.000 1.084 39 L CA 0.836 55.648 54.840 -0.046 0.000 0.766 39 L CB -0.474 41.560 42.059 -0.041 0.000 0.930 39 L HN -0.263 nan 8.230 nan 0.000 0.453 40 I N -0.561 119.974 120.570 -0.058 0.000 3.102 40 I HA -0.279 3.891 4.170 0.001 0.000 0.278 40 I C 1.879 178.021 176.117 0.040 0.000 1.316 40 I CA 0.701 61.977 61.300 -0.040 0.000 1.425 40 I CB -0.588 37.387 38.000 -0.042 0.000 1.073 40 I HN 0.417 nan 8.210 nan 0.000 0.503 41 H N 0.615 119.648 119.070 -0.062 0.000 2.300 41 H HA 0.065 4.621 4.556 0.001 0.000 0.312 41 H C 2.428 177.712 175.328 -0.073 0.000 1.057 41 H CA 0.758 56.772 56.048 -0.056 0.000 1.380 41 H CB 0.227 29.964 29.762 -0.041 0.000 1.424 41 H HN 0.337 nan 8.280 nan 0.000 0.534 42 A N 0.847 123.705 122.820 0.064 0.000 2.125 42 A HA -0.113 4.207 4.320 0.001 0.000 0.219 42 A C 2.260 179.785 177.584 -0.099 0.000 1.156 42 A CA 0.926 52.946 52.037 -0.029 0.000 0.671 42 A CB -0.609 18.372 19.000 -0.031 0.000 0.794 42 A HN 0.309 nan 8.150 nan 0.000 0.459 43 L N -1.030 120.118 121.223 -0.125 0.000 2.095 43 L HA -0.129 4.212 4.340 0.001 0.000 0.204 43 L C 2.547 179.324 176.870 -0.156 0.000 1.080 43 L CA 1.290 55.997 54.840 -0.221 0.000 0.759 43 L CB -0.421 41.491 42.059 -0.245 0.000 0.914 43 L HN 0.474 nan 8.230 nan 0.000 0.439 44 E N -0.470 119.677 120.200 -0.088 0.000 2.106 44 E HA -0.146 4.204 4.350 0.001 0.000 0.192 44 E C 2.258 178.817 176.600 -0.069 0.000 0.984 44 E CA 1.264 57.625 56.400 -0.066 0.000 0.806 44 E CB -0.030 29.651 29.700 -0.031 0.000 0.750 44 E HN 0.335 nan 8.360 nan 0.000 0.458 45 S N 1.147 116.804 115.700 -0.072 0.000 2.382 45 S HA -0.130 4.341 4.470 0.001 0.000 0.228 45 S C 1.779 176.340 174.600 -0.065 0.000 1.027 45 S CA 0.855 59.014 58.200 -0.068 0.000 0.991 45 S CB -0.059 63.099 63.200 -0.070 0.000 0.823 45 S HN 0.210 nan 8.310 nan 0.000 0.469 46 Q N 0.107 119.857 119.800 -0.084 0.000 2.482 46 Q HA 0.118 4.458 4.340 0.001 0.000 0.209 46 Q C 1.259 177.218 176.000 -0.069 0.000 0.961 46 Q CA 0.504 56.259 55.803 -0.080 0.000 0.945 46 Q CB -0.202 28.464 28.738 -0.119 0.000 1.012 46 Q HN 0.659 nan 8.270 nan 0.000 0.515 47 G N 0.653 109.411 108.800 -0.069 0.000 2.221 47 G HA2 -0.244 3.716 3.960 0.001 0.000 0.265 47 G HA3 -0.244 3.716 3.960 0.001 0.000 0.265 47 G C 0.052 174.916 174.900 -0.060 0.000 1.041 47 G CA 0.334 45.402 45.100 -0.054 0.000 0.807 47 G HN 0.211 nan 8.290 nan 0.000 0.502 48 V N 0.367 120.223 119.914 -0.096 0.000 2.481 48 V HA 0.486 4.607 4.120 0.001 0.000 0.286 48 V C 1.227 177.264 176.094 -0.095 0.000 1.042 48 V CA -0.799 61.440 62.300 -0.102 0.000 0.928 48 V CB 1.834 33.535 31.823 -0.203 0.000 0.986 48 V HN 0.310 nan 8.190 nan 0.000 0.462 49 V N 5.979 125.849 119.914 -0.074 0.000 2.740 49 V HA 0.227 4.348 4.120 0.001 0.000 0.303 49 V C 0.065 176.094 176.094 -0.109 0.000 1.054 49 V CA 0.270 62.526 62.300 -0.073 0.000 1.106 49 V CB 0.550 32.338 31.823 -0.057 0.000 0.957 49 V HN 0.615 nan 8.190 nan 0.000 0.486 50 I N 4.631 125.153 120.570 -0.080 0.000 2.468 50 I HA 0.446 4.616 4.170 0.001 0.000 0.285 50 I C -0.389 175.718 176.117 -0.016 0.000 1.039 50 I CA -0.365 60.889 61.300 -0.076 0.000 1.074 50 I CB 1.694 39.657 38.000 -0.061 0.000 1.228 50 I HN 0.623 nan 8.210 nan 0.000 0.436 51 Q N 5.641 125.461 119.800 0.033 0.000 2.377 51 Q HA 0.683 5.023 4.340 0.001 0.000 0.271 51 Q C -1.104 175.004 176.000 0.180 0.000 1.077 51 Q CA -0.907 54.980 55.803 0.140 0.000 0.820 51 Q CB 3.396 32.294 28.738 0.266 0.000 1.347 51 Q HN 0.523 nan 8.270 nan 0.000 0.444 52 L N 0.861 122.134 121.223 0.084 0.000 2.379 52 L HA 0.901 5.241 4.340 0.001 0.000 0.269 52 L C -0.133 176.718 176.870 -0.032 0.000 1.084 52 L CA -0.544 54.321 54.840 0.041 0.000 0.802 52 L CB 1.113 43.177 42.059 0.009 0.000 1.175 52 L HN 0.745 nan 8.230 nan 0.000 0.448 53 A N 1.817 124.607 122.820 -0.049 0.000 2.536 53 A HA 0.451 4.772 4.320 0.001 0.000 0.293 53 A C -1.329 176.226 177.584 -0.048 0.000 1.119 53 A CA -0.786 51.158 52.037 -0.156 0.000 0.654 53 A CB 1.000 19.804 19.000 -0.327 0.000 1.291 53 A HN 0.772 nan 8.150 nan 0.000 0.439 54 N N -0.865 117.817 118.700 -0.030 0.000 2.364 54 N HA 0.348 5.088 4.740 0.001 0.000 0.264 54 N C 0.835 176.398 175.510 0.088 0.000 1.263 54 N CA -0.523 52.548 53.050 0.036 0.000 0.959 54 N CB 0.585 39.096 38.487 0.040 0.000 1.204 54 N HN 0.644 nan 8.380 nan 0.000 0.550 55 R N 0.537 121.090 120.500 0.089 0.000 2.246 55 R HA -0.029 4.312 4.340 0.001 0.000 0.199 55 R C 1.952 178.326 176.300 0.122 0.000 0.984 55 R CA 0.601 56.774 56.100 0.120 0.000 1.015 55 R CB 0.148 30.515 30.300 0.112 0.000 0.930 55 R HN 0.611 nan 8.270 nan 0.000 0.475 56 Q N -0.502 119.358 119.800 0.100 0.000 2.049 56 Q HA -0.217 4.123 4.340 0.001 0.000 0.198 56 Q C 1.465 177.514 176.000 0.081 0.000 0.971 56 Q CA 1.387 57.238 55.803 0.080 0.000 0.833 56 Q CB -0.182 28.597 28.738 0.068 0.000 0.896 56 Q HN 0.405 nan 8.270 nan 0.000 0.434 57 Y N 1.244 121.525 120.300 -0.031 0.000 2.128 57 Y HA -0.254 4.296 4.550 0.001 0.000 0.284 57 Y C 1.960 177.814 175.900 -0.076 0.000 1.154 57 Y CA 1.706 59.757 58.100 -0.081 0.000 1.149 57 Y CB -0.152 38.223 38.460 -0.141 0.000 0.976 57 Y HN 0.106 nan 8.280 nan 0.000 0.505 58 L N -0.567 120.694 121.223 0.063 0.000 1.988 58 L HA -0.225 4.115 4.340 0.001 0.000 0.207 58 L C 1.904 178.849 176.870 0.126 0.000 1.071 58 L CA 1.813 56.640 54.840 -0.021 0.000 0.744 58 L CB -0.888 41.066 42.059 -0.176 0.000 0.893 58 L HN 0.185 nan 8.230 nan 0.000 0.433 59 D N -0.122 120.410 120.400 0.220 0.000 2.350 59 D HA -0.128 4.513 4.640 0.001 0.000 0.216 59 D C 1.970 178.309 176.300 0.064 0.000 0.968 59 D CA 0.846 54.953 54.000 0.179 0.000 0.894 59 D CB 0.221 41.095 40.800 0.122 0.000 0.909 59 D HN 0.491 nan 8.370 nan 0.000 0.520 60 E N 0.382 120.581 120.200 -0.001 0.000 2.075 60 E HA 0.029 4.379 4.350 0.001 0.000 0.190 60 E C 1.375 177.935 176.600 -0.068 0.000 0.969 60 E CA 0.335 56.705 56.400 -0.049 0.000 0.815 60 E CB 0.252 29.898 29.700 -0.091 0.000 0.776 60 E HN 0.041 nan 8.360 nan 0.000 0.457 61 K N 0.967 121.282 120.400 -0.141 0.000 2.546 61 K HA 0.048 4.368 4.320 0.001 0.000 0.198 61 K C 0.949 177.612 176.600 0.104 0.000 1.028 61 K CA 0.365 56.587 56.287 -0.108 0.000 1.150 61 K CB 0.351 32.668 32.500 -0.305 0.000 0.876 61 K HN 0.023 nan 8.250 nan 0.000 0.508 62 S N -0.860 114.943 115.700 0.171 0.000 2.900 62 S HA 0.037 4.507 4.470 0.001 0.000 0.253 62 S C -0.110 174.515 174.600 0.042 0.000 1.029 62 S CA -0.478 57.931 58.200 0.349 0.000 1.096 62 S CB 0.263 63.763 63.200 0.500 0.000 1.067 62 S HN 0.168 nan 8.310 nan 0.000 0.610 63 D N 2.370 122.787 120.400 0.028 0.000 2.697 63 D HA -0.145 4.496 4.640 0.001 0.000 0.235 63 D C 0.855 177.116 176.300 -0.065 0.000 1.167 63 D CA 1.302 55.285 54.000 -0.029 0.000 0.656 63 D CB -1.614 39.155 40.800 -0.051 0.000 1.025 63 D HN 1.111 nan 8.370 nan 0.000 0.419 64 G N -0.181 108.599 108.800 -0.033 0.000 2.396 64 G HA2 -0.014 3.947 3.960 0.001 0.000 0.288 64 G HA3 -0.014 3.947 3.960 0.001 0.000 0.288 64 G C 0.415 175.242 174.900 -0.121 0.000 0.926 64 G CA 0.905 45.974 45.100 -0.052 0.000 1.211 64 G HN 0.870 nan 8.290 nan 0.000 0.496 65 A N -0.141 122.574 122.820 -0.174 0.000 2.330 65 A HA 0.772 5.092 4.320 0.001 0.000 0.329 65 A C 0.571 177.974 177.584 -0.302 0.000 1.135 65 A CA -0.356 51.516 52.037 -0.276 0.000 0.817 65 A CB 1.670 20.349 19.000 -0.534 0.000 1.269 65 A HN 1.107 nan 8.150 nan 0.000 0.469 66 V N 3.080 122.855 119.914 -0.231 0.000 2.070 66 V HA -0.018 4.103 4.120 0.001 0.000 0.239 66 V C 1.226 177.278 176.094 -0.070 0.000 1.472 66 V CA 1.010 63.197 62.300 -0.189 0.000 1.453 66 V CB -2.174 29.595 31.823 -0.090 0.000 1.503 66 V HN 1.048 nan 8.190 nan 0.000 0.501 67 H N 0.957 120.088 119.070 0.101 0.000 2.428 67 H HA -0.001 4.556 4.556 0.001 0.000 0.296 67 H C 1.017 176.437 175.328 0.155 0.000 1.062 67 H CA 0.421 56.600 56.048 0.218 0.000 1.350 67 H CB -0.429 29.517 29.762 0.306 0.000 1.403 67 H HN 0.580 nan 8.280 nan 0.000 0.533 68 Q N -0.145 119.880 119.800 0.375 0.000 2.464 68 Q HA -0.147 4.193 4.340 0.001 0.000 0.286 68 Q C 0.965 177.162 176.000 0.329 0.000 1.343 68 Q CA 0.376 56.346 55.803 0.277 0.000 0.772 68 Q CB -2.003 26.837 28.738 0.169 0.000 1.160 68 Q HN 0.977 nan 8.270 nan 0.000 0.422 69 G N 0.483 109.593 108.800 0.517 0.000 2.187 69 G HA2 -0.300 3.660 3.960 0.001 0.000 0.261 69 G HA3 -0.300 3.660 3.960 0.001 0.000 0.261 69 G C 0.259 175.197 174.900 0.063 0.000 1.000 69 G CA 0.767 45.972 45.100 0.174 0.000 0.718 69 G HN 0.904 nan 8.290 nan 0.000 0.519 70 I N -1.705 118.918 120.570 0.089 0.000 2.493 70 I HA 0.619 4.789 4.170 0.001 0.000 0.279 70 I C 0.346 176.512 176.117 0.082 0.000 1.045 70 I CA -1.537 59.812 61.300 0.082 0.000 1.106 70 I CB 0.824 38.885 38.000 0.102 0.000 1.216 70 I HN -0.114 nan 8.210 nan 0.000 0.459 71 I N 4.248 124.872 120.570 0.090 0.000 3.502 71 I HA 0.850 5.021 4.170 0.001 0.000 0.302 71 I C 0.484 176.636 176.117 0.059 0.000 1.170 71 I CA -0.936 60.435 61.300 0.118 0.000 0.953 71 I CB 1.582 39.809 38.000 0.378 0.000 1.475 71 I HN 0.828 nan 8.210 nan 0.000 0.657 72 A N 1.984 124.799 122.820 -0.008 0.000 2.401 72 A HA 0.372 4.692 4.320 0.001 0.000 0.313 72 A C -0.747 176.757 177.584 -0.133 0.000 1.013 72 A CA -0.653 51.344 52.037 -0.065 0.000 1.034 72 A CB 0.716 19.725 19.000 0.015 0.000 1.324 72 A HN 0.738 nan 8.150 nan 0.000 0.366 73 R N 1.762 122.183 120.500 -0.133 0.000 2.229 73 R HA 0.684 5.024 4.340 0.001 0.000 0.328 73 R C -0.235 175.981 176.300 -0.141 0.000 1.009 73 R CA -0.086 55.956 56.100 -0.097 0.000 0.864 73 R CB 1.005 31.293 30.300 -0.021 0.000 1.085 73 R HN 1.316 nan 8.270 nan 0.000 0.453 74 V N 0.125 119.930 119.914 -0.182 0.000 3.141 74 V HA 0.587 4.707 4.120 0.001 0.000 0.312 74 V C -0.706 175.297 176.094 -0.151 0.000 1.157 74 V CA -1.281 60.883 62.300 -0.227 0.000 1.041 74 V CB 2.012 33.591 31.823 -0.407 0.000 1.071 74 V HN 0.674 nan 8.190 nan 0.000 0.441 75 K N 2.046 122.362 120.400 -0.140 0.000 2.138 75 K HA 0.415 4.736 4.320 0.001 0.000 0.251 75 K C -2.434 174.107 176.600 -0.099 0.000 1.015 75 K CA -1.424 54.797 56.287 -0.110 0.000 0.917 75 K CB 0.366 32.797 32.500 -0.115 0.000 1.021 75 K HN 0.666 nan 8.250 nan 0.000 0.485 76 P HA -0.063 nan 4.420 nan 0.000 0.267 76 P C -0.291 176.977 177.300 -0.054 0.000 1.200 76 P CA -0.076 62.993 63.100 -0.052 0.000 0.772 76 P CB 0.440 32.122 31.700 -0.030 0.000 0.855 77 G N 2.057 110.833 108.800 -0.040 0.000 2.395 77 G HA2 0.306 4.267 3.960 0.001 0.000 0.283 77 G HA3 0.306 4.267 3.960 0.001 0.000 0.283 77 G C -0.077 174.813 174.900 -0.017 0.000 1.178 77 G CA -0.542 44.542 45.100 -0.027 0.000 0.837 77 G HN 0.489 nan 8.290 nan 0.000 0.518 78 R N 1.722 122.212 120.500 -0.017 0.000 2.483 78 R HA 0.017 4.357 4.340 0.001 0.000 0.329 78 R C 0.107 176.396 176.300 -0.017 0.000 0.961 78 R CA 0.201 56.267 56.100 -0.056 0.000 1.041 78 R CB 0.173 30.421 30.300 -0.087 0.000 0.930 78 R HN 0.390 nan 8.270 nan 0.000 0.413 79 Q N 4.706 124.480 119.800 -0.042 0.000 2.390 79 Q HA 0.100 4.441 4.340 0.001 0.000 0.249 79 Q C -1.047 174.945 176.000 -0.013 0.000 0.996 79 Q CA -0.512 55.301 55.803 0.017 0.000 0.899 79 Q CB 0.613 29.356 28.738 0.008 0.000 1.216 79 Q HN 0.580 nan 8.270 nan 0.000 0.465 80 Y N 2.025 122.324 120.300 -0.002 0.000 2.411 80 Y HA 0.047 4.598 4.550 0.001 0.000 0.333 80 Y C 0.905 176.804 175.900 -0.001 0.000 1.186 80 Y CA 0.602 58.702 58.100 -0.000 0.000 1.381 80 Y CB 0.738 39.199 38.460 0.002 0.000 1.273 80 Y HN 0.363 nan 8.280 nan 0.000 0.546 81 Q N 1.324 121.192 119.800 0.114 0.000 2.445 81 Q HA 0.169 4.510 4.340 0.001 0.000 0.281 81 Q C 0.892 176.938 176.000 0.076 0.000 1.101 81 Q CA -0.784 55.061 55.803 0.070 0.000 0.833 81 Q CB 1.576 30.328 28.738 0.024 0.000 1.416 81 Q HN 0.794 nan 8.270 nan 0.000 0.451 82 E N 0.932 121.161 120.200 0.048 0.000 2.068 82 E HA -0.279 4.072 4.350 0.001 0.000 0.207 82 E C 1.114 177.739 176.600 0.042 0.000 1.032 82 E CA 1.709 58.132 56.400 0.039 0.000 0.839 82 E CB 0.138 29.850 29.700 0.020 0.000 0.758 82 E HN 0.466 nan 8.360 nan 0.000 0.457 83 N N 1.009 119.728 118.700 0.031 0.000 2.334 83 N HA -0.157 4.584 4.740 0.001 0.000 0.187 83 N C 1.127 176.661 175.510 0.039 0.000 1.016 83 N CA 1.156 54.222 53.050 0.026 0.000 0.879 83 N CB -0.282 38.213 38.487 0.013 0.000 0.965 83 N HN 0.292 nan 8.380 nan 0.000 0.438 84 D N 0.611 121.048 120.400 0.061 0.000 2.269 84 D HA -0.061 4.580 4.640 0.001 0.000 0.208 84 D C 2.010 178.388 176.300 0.130 0.000 0.963 84 D CA 0.040 54.098 54.000 0.097 0.000 0.864 84 D CB -0.068 40.818 40.800 0.143 0.000 0.936 84 D HN 0.105 nan 8.370 nan 0.000 0.505 85 L N 1.251 122.535 121.223 0.102 0.000 1.990 85 L HA -0.142 4.199 4.340 0.001 0.000 0.213 85 L C -0.730 176.174 176.870 0.057 0.000 1.072 85 L CA 2.122 57.007 54.840 0.074 0.000 0.755 85 L CB -1.553 40.534 42.059 0.047 0.000 0.889 85 L HN -0.004 nan 8.230 nan 0.000 0.432 86 P HA -0.156 nan 4.420 nan 0.000 0.216 86 P C 1.074 178.397 177.300 0.038 0.000 1.153 86 P CA 1.698 64.820 63.100 0.036 0.000 0.858 86 P CB -0.041 31.676 31.700 0.029 0.000 0.789 87 D N -1.187 119.242 120.400 0.048 0.000 2.149 87 D HA -0.094 4.546 4.640 0.001 0.000 0.201 87 D C 1.902 178.235 176.300 0.055 0.000 0.972 87 D CA 0.741 54.769 54.000 0.047 0.000 0.835 87 D CB -0.726 40.104 40.800 0.049 0.000 0.966 87 D HN 0.039 nan 8.370 nan 0.000 0.476 88 L N 1.158 122.431 121.223 0.084 0.000 2.012 88 L HA -0.129 4.211 4.340 0.001 0.000 0.210 88 L C 2.101 178.974 176.870 0.005 0.000 1.073 88 L CA 1.424 56.303 54.840 0.064 0.000 0.748 88 L CB -0.608 41.486 42.059 0.057 0.000 0.891 88 L HN -0.047 nan 8.230 nan 0.000 0.431 89 I N -0.395 120.182 120.570 0.013 0.000 2.315 89 I HA -0.248 3.923 4.170 0.001 0.000 0.248 89 I C 2.521 178.636 176.117 -0.004 0.000 1.117 89 I CA 1.079 62.381 61.300 0.003 0.000 1.404 89 I CB -0.514 37.500 38.000 0.023 0.000 1.071 89 I HN 0.373 nan 8.210 nan 0.000 0.419 90 A N 0.235 123.059 122.820 0.007 0.000 2.019 90 A HA -0.192 4.128 4.320 0.001 0.000 0.219 90 A C 2.355 179.935 177.584 -0.007 0.000 1.164 90 A CA 1.899 53.939 52.037 0.005 0.000 0.644 90 A CB -0.636 18.371 19.000 0.013 0.000 0.805 90 A HN 0.512 nan 8.150 nan 0.000 0.449 91 S N -1.664 114.027 115.700 -0.015 0.000 2.593 91 S HA 0.348 4.818 4.470 0.001 0.000 0.217 91 S C 0.084 174.646 174.600 -0.064 0.000 0.966 91 S CA -0.178 58.006 58.200 -0.026 0.000 0.914 91 S CB -0.286 62.906 63.200 -0.013 0.000 0.776 91 S HN 0.089 nan 8.310 nan 0.000 0.523 92 L N 2.025 123.195 121.223 -0.087 0.000 2.322 92 L HA 0.513 4.853 4.340 0.001 0.000 0.281 92 L C 1.076 177.904 176.870 -0.070 0.000 1.014 92 L CA -0.292 54.462 54.840 -0.143 0.000 0.815 92 L CB 1.471 43.373 42.059 -0.263 0.000 1.247 92 L HN 0.127 nan 8.230 nan 0.000 0.421 93 D N 1.198 121.567 120.400 -0.053 0.000 2.137 93 D HA -0.045 4.596 4.640 0.001 0.000 0.202 93 D C -0.153 176.148 176.300 0.001 0.000 0.970 93 D CA 0.981 54.970 54.000 -0.017 0.000 0.837 93 D CB 0.719 41.512 40.800 -0.011 0.000 0.981 93 D HN 0.556 nan 8.370 nan 0.000 0.475 94 Q N 1.205 121.014 119.800 0.014 0.000 2.932 94 Q HA 0.314 4.654 4.340 0.001 0.000 0.248 94 Q C -2.527 173.558 176.000 0.140 0.000 0.982 94 Q CA -1.698 54.138 55.803 0.055 0.000 0.730 94 Q CB 2.192 30.951 28.738 0.035 0.000 1.249 94 Q HN 0.099 nan 8.270 nan 0.000 0.476 95 P HA -0.027 nan 4.420 nan 0.000 0.266 95 P C -1.033 176.517 177.300 0.417 0.000 1.195 95 P CA 0.135 63.393 63.100 0.263 0.000 0.768 95 P CB 0.289 32.075 31.700 0.144 0.000 0.838 96 F N 4.782 124.932 119.950 0.334 0.000 2.646 96 F HA 0.420 4.948 4.527 0.001 0.000 0.364 96 F C -1.493 174.306 175.800 -0.002 0.000 1.137 96 F CA -1.296 56.731 58.000 0.046 0.000 1.085 96 F CB 0.152 39.062 39.000 -0.151 0.000 1.331 96 F HN 0.058 nan 8.300 nan 0.000 0.472 97 L N 5.573 126.882 121.223 0.144 0.000 2.334 97 L HA 0.584 4.925 4.340 0.001 0.000 0.273 97 L C -1.137 175.674 176.870 -0.098 0.000 1.013 97 L CA -1.394 53.429 54.840 -0.027 0.000 0.816 97 L CB 2.176 44.261 42.059 0.043 0.000 1.278 97 L HN 0.434 nan 8.230 nan 0.000 0.431 98 L N 3.247 124.382 121.223 -0.146 0.000 2.333 98 L HA 0.598 4.939 4.340 0.001 0.000 0.280 98 L C -0.852 175.977 176.870 -0.069 0.000 1.004 98 L CA 0.008 54.774 54.840 -0.124 0.000 0.820 98 L CB 1.488 43.439 42.059 -0.179 0.000 1.247 98 L HN 0.385 nan 8.230 nan 0.000 0.416 99 I N 6.196 126.741 120.570 -0.042 0.000 2.389 99 I HA 0.364 4.535 4.170 0.001 0.000 0.288 99 I C -0.885 175.215 176.117 -0.028 0.000 0.999 99 I CA -0.529 60.752 61.300 -0.031 0.000 1.129 99 I CB 1.596 39.583 38.000 -0.022 0.000 1.288 99 I HN 0.452 nan 8.210 nan 0.000 0.444 100 L N 5.724 126.931 121.223 -0.027 0.000 2.294 100 L HA 0.391 4.731 4.340 0.001 0.000 0.283 100 L C -0.721 176.138 176.870 -0.019 0.000 1.015 100 L CA -0.463 54.364 54.840 -0.021 0.000 0.831 100 L CB 1.316 43.362 42.059 -0.020 0.000 1.217 100 L HN 0.500 nan 8.230 nan 0.000 0.420 101 D N 2.849 123.239 120.400 -0.017 0.000 2.412 101 D HA 0.463 5.104 4.640 0.001 0.000 0.224 101 D C 0.906 177.198 176.300 -0.013 0.000 1.093 101 D CA 0.454 54.444 54.000 -0.016 0.000 0.850 101 D CB 1.340 42.130 40.800 -0.018 0.000 1.046 101 D HN 0.737 nan 8.370 nan 0.000 0.507 102 G N 2.643 111.436 108.800 -0.011 0.000 2.159 102 G HA2 -0.220 3.741 3.960 0.001 0.000 0.227 102 G HA3 -0.220 3.741 3.960 0.001 0.000 0.227 102 G C 0.269 175.166 174.900 -0.005 0.000 0.986 102 G CA 0.044 45.139 45.100 -0.008 0.000 0.651 102 G HN 0.535 nan 8.290 nan 0.000 0.523 103 V N 2.751 122.662 119.914 -0.005 0.000 2.364 103 V HA 0.357 4.478 4.120 0.001 0.000 0.252 103 V C 1.727 177.822 176.094 0.002 0.000 1.075 103 V CA 1.281 63.581 62.300 0.000 0.000 1.033 103 V CB 0.381 32.204 31.823 0.001 0.000 1.116 103 V HN 0.656 nan 8.190 nan 0.000 0.488 104 T N -0.622 113.934 114.554 0.003 0.000 3.060 104 T HA 0.069 4.419 4.350 0.001 0.000 0.249 104 T C 0.497 175.204 174.700 0.011 0.000 1.079 104 T CA -0.189 61.913 62.100 0.004 0.000 1.013 104 T CB 0.113 68.982 68.868 0.001 0.000 0.975 104 T HN 0.519 nan 8.240 nan 0.000 0.518 105 D N 2.383 122.793 120.400 0.017 0.000 2.347 105 D HA 0.304 4.945 4.640 0.001 0.000 0.235 105 D C -1.790 174.538 176.300 0.047 0.000 1.149 105 D CA -2.639 51.380 54.000 0.032 0.000 0.850 105 D CB 1.894 42.715 40.800 0.034 0.000 1.061 105 D HN -0.076 nan 8.370 nan 0.000 0.487 106 P HA -0.222 nan 4.420 nan 0.000 0.218 106 P C 1.291 178.611 177.300 0.034 0.000 1.154 106 P CA 1.137 64.253 63.100 0.026 0.000 0.872 106 P CB 0.053 31.763 31.700 0.017 0.000 0.790 107 H N -0.570 118.493 119.070 -0.012 0.000 2.319 107 H HA -0.117 4.440 4.556 0.001 0.000 0.299 107 H C 1.697 177.017 175.328 -0.014 0.000 1.092 107 H CA 1.675 57.715 56.048 -0.014 0.000 1.302 107 H CB -0.499 29.255 29.762 -0.014 0.000 1.373 107 H HN 0.058 nan 8.280 nan 0.000 0.497 108 N N 0.776 119.574 118.700 0.163 0.000 2.188 108 N HA -0.129 4.612 4.740 0.001 0.000 0.184 108 N C 2.227 177.762 175.510 0.043 0.000 1.018 108 N CA 0.681 53.788 53.050 0.095 0.000 0.858 108 N CB -0.496 38.024 38.487 0.055 0.000 0.989 108 N HN 0.280 nan 8.380 nan 0.000 0.426 109 L N 1.112 122.349 121.223 0.024 0.000 2.046 109 L HA 0.008 4.349 4.340 0.001 0.000 0.208 109 L C 2.021 178.882 176.870 -0.015 0.000 1.077 109 L CA 1.818 56.658 54.840 0.000 0.000 0.747 109 L CB -1.106 40.951 42.059 -0.003 0.000 0.896 109 L HN 0.120 nan 8.230 nan 0.000 0.432 110 G N -1.274 107.506 108.800 -0.034 0.000 2.403 110 G HA2 -0.151 3.809 3.960 0.001 0.000 0.216 110 G HA3 -0.151 3.809 3.960 0.001 0.000 0.216 110 G C 1.601 176.470 174.900 -0.051 0.000 1.154 110 G CA 0.675 45.738 45.100 -0.062 0.000 0.784 110 G HN 0.640 nan 8.290 nan 0.000 0.538 111 A N 0.125 122.928 122.820 -0.029 0.000 1.902 111 A HA -0.097 4.223 4.320 0.001 0.000 0.217 111 A C 2.555 180.143 177.584 0.007 0.000 1.181 111 A CA 1.817 53.857 52.037 0.004 0.000 0.623 111 A CB -1.004 18.037 19.000 0.068 0.000 0.818 111 A HN 0.415 nan 8.150 nan 0.000 0.443 112 C N -0.943 118.361 119.300 0.006 0.000 2.440 112 C HA 0.015 4.476 4.460 0.001 0.000 0.278 112 C C 2.597 177.579 174.990 -0.014 0.000 1.295 112 C CA 0.767 59.785 59.018 0.001 0.000 1.738 112 C CB -1.431 26.305 27.740 -0.005 0.000 1.987 112 C HN 0.625 nan 8.230 nan 0.000 0.492 113 L N 0.410 121.619 121.223 -0.023 0.000 2.046 113 L HA -0.168 4.172 4.340 0.001 0.000 0.208 113 L C 2.919 179.776 176.870 -0.021 0.000 1.077 113 L CA 1.495 56.315 54.840 -0.033 0.000 0.747 113 L CB -0.670 41.371 42.059 -0.031 0.000 0.896 113 L HN 0.373 nan 8.230 nan 0.000 0.432 114 R N -0.421 120.073 120.500 -0.010 0.000 2.096 114 R HA -0.195 4.145 4.340 0.001 0.000 0.240 114 R C 2.386 178.708 176.300 0.036 0.000 1.139 114 R CA 2.085 58.188 56.100 0.006 0.000 0.952 114 R CB -0.138 30.159 30.300 -0.005 0.000 0.854 114 R HN 0.197 nan 8.270 nan 0.000 0.436 115 S N -0.058 115.670 115.700 0.047 0.000 2.383 115 S HA -0.070 4.400 4.470 0.001 0.000 0.227 115 S C 1.881 176.533 174.600 0.087 0.000 1.026 115 S CA 0.961 59.232 58.200 0.118 0.000 0.981 115 S CB -0.103 63.168 63.200 0.120 0.000 0.818 115 S HN 0.574 nan 8.310 nan 0.000 0.472 116 A N 1.631 124.441 122.820 -0.016 0.000 1.908 116 A HA -0.211 4.109 4.320 0.001 0.000 0.218 116 A C 1.861 179.368 177.584 -0.129 0.000 1.181 116 A CA 2.141 54.102 52.037 -0.126 0.000 0.627 116 A CB -0.915 17.998 19.000 -0.146 0.000 0.818 116 A HN 0.553 nan 8.150 nan 0.000 0.445 117 D N -0.275 120.091 120.400 -0.056 0.000 2.117 117 D HA -0.023 4.617 4.640 0.001 0.000 0.197 117 D C 1.919 178.224 176.300 0.007 0.000 0.987 117 D CA 1.663 55.645 54.000 -0.031 0.000 0.829 117 D CB -0.220 40.580 40.800 0.001 0.000 0.961 117 D HN 0.333 nan 8.370 nan 0.000 0.460 118 A N 0.128 122.991 122.820 0.072 0.000 1.969 118 A HA 0.153 4.473 4.320 0.001 0.000 0.218 118 A C 2.277 179.923 177.584 0.103 0.000 1.169 118 A CA 1.774 53.912 52.037 0.169 0.000 0.635 118 A CB -0.730 18.464 19.000 0.324 0.000 0.810 118 A HN 0.340 nan 8.150 nan 0.000 0.445 119 A N -2.117 120.658 122.820 -0.074 0.000 2.178 119 A HA 0.421 4.741 4.320 0.001 0.000 0.211 119 A C 1.737 179.251 177.584 -0.118 0.000 1.157 119 A CA 1.233 53.079 52.037 -0.319 0.000 0.780 119 A CB -0.606 18.135 19.000 -0.431 0.000 0.828 119 A HN 1.844 nan 8.150 nan 0.000 0.476 120 G N -1.286 107.436 108.800 -0.130 0.000 2.131 120 G HA2 -0.164 3.797 3.960 0.001 0.000 0.223 120 G HA3 -0.164 3.797 3.960 0.001 0.000 0.223 120 G C 0.122 174.825 174.900 -0.329 0.000 0.990 120 G CA -0.040 44.990 45.100 -0.116 0.000 0.671 120 G HN 0.726 nan 8.290 nan 0.000 0.521 121 V N 0.697 120.309 119.914 -0.503 0.000 2.599 121 V HA 0.144 4.264 4.120 0.001 0.000 0.300 121 V C 1.784 177.604 176.094 -0.458 0.000 1.034 121 V CA 1.105 62.979 62.300 -0.710 0.000 1.115 121 V CB 0.616 32.064 31.823 -0.625 0.000 0.934 121 V HN 0.529 nan 8.190 nan 0.000 0.485 122 H N 2.717 121.704 119.070 -0.138 0.000 2.436 122 H HA 0.437 4.993 4.556 0.001 0.000 0.294 122 H C 0.727 175.962 175.328 -0.156 0.000 1.048 122 H CA 0.853 56.841 56.048 -0.101 0.000 1.353 122 H CB 0.320 30.056 29.762 -0.043 0.000 1.414 122 H HN 0.760 nan 8.280 nan 0.000 0.536 123 A N 0.248 123.021 122.820 -0.078 0.000 2.577 123 A HA 0.492 4.812 4.320 0.001 0.000 0.297 123 A C -1.537 175.979 177.584 -0.114 0.000 1.060 123 A CA -0.683 51.284 52.037 -0.117 0.000 0.697 123 A CB 1.153 20.081 19.000 -0.120 0.000 1.281 123 A HN -0.009 nan 8.150 nan 0.000 0.402 124 V N 2.731 122.582 119.914 -0.104 0.000 2.398 124 V HA 0.487 4.608 4.120 0.001 0.000 0.286 124 V C -0.295 175.765 176.094 -0.057 0.000 1.026 124 V CA -0.185 62.064 62.300 -0.086 0.000 0.868 124 V CB 1.257 33.032 31.823 -0.079 0.000 0.982 124 V HN 0.670 nan 8.190 nan 0.000 0.443 125 I N 5.989 126.532 120.570 -0.045 0.000 2.362 125 I HA 0.600 4.771 4.170 0.001 0.000 0.289 125 I C -0.419 175.683 176.117 -0.026 0.000 0.994 125 I CA -0.755 60.528 61.300 -0.029 0.000 1.158 125 I CB 1.892 39.878 38.000 -0.023 0.000 1.315 125 I HN 0.521 nan 8.210 nan 0.000 0.451 126 V N 4.703 124.605 119.914 -0.020 0.000 2.823 126 V HA 0.702 4.822 4.120 0.001 0.000 0.312 126 V C -2.769 173.316 176.094 -0.016 0.000 1.072 126 V CA -2.418 59.871 62.300 -0.018 0.000 0.937 126 V CB 1.920 33.733 31.823 -0.015 0.000 1.013 126 V HN 0.484 nan 8.190 nan 0.000 0.430 127 P HA 0.282 nan 4.420 nan 0.000 0.282 127 P C 0.257 177.549 177.300 -0.013 0.000 1.262 127 P CA -0.183 62.905 63.100 -0.019 0.000 0.773 127 P CB 1.430 33.116 31.700 -0.024 0.000 0.879 128 K N 2.032 122.426 120.400 -0.011 0.000 2.059 128 K HA -0.172 4.148 4.320 0.001 0.000 0.212 128 K C 0.894 177.490 176.600 -0.007 0.000 1.050 128 K CA 1.855 58.138 56.287 -0.007 0.000 0.927 128 K CB -0.231 32.266 32.500 -0.005 0.000 0.714 128 K HN 0.528 nan 8.250 nan 0.000 0.447 129 D N -0.316 120.078 120.400 -0.009 0.000 2.349 129 D HA -0.040 4.600 4.640 0.001 0.000 0.224 129 D C 0.442 176.737 176.300 -0.009 0.000 1.029 129 D CA 0.496 54.491 54.000 -0.008 0.000 0.879 129 D CB 0.248 41.042 40.800 -0.010 0.000 0.906 129 D HN 0.092 nan 8.370 nan 0.000 0.528 130 R N 0.320 120.814 120.500 -0.010 0.000 2.593 130 R HA 0.227 4.568 4.340 0.001 0.000 0.258 130 R C -1.214 175.081 176.300 -0.008 0.000 1.410 130 R CA -0.102 55.993 56.100 -0.009 0.000 1.537 130 R CB 0.436 30.729 30.300 -0.012 0.000 1.362 130 R HN -0.116 nan 8.270 nan 0.000 0.734 131 S N -0.647 115.050 115.700 -0.006 0.000 2.587 131 S HA 0.693 5.164 4.470 0.001 0.000 0.269 131 S C -1.154 173.445 174.600 -0.002 0.000 1.154 131 S CA -0.318 57.879 58.200 -0.005 0.000 0.824 131 S CB 1.545 64.741 63.200 -0.007 0.000 1.118 131 S HN 0.401 nan 8.310 nan 0.000 0.462 132 A N 2.024 124.844 122.820 -0.000 0.000 2.296 132 A HA 0.645 4.965 4.320 0.001 0.000 0.264 132 A C -0.339 177.246 177.584 0.001 0.000 1.097 132 A CA -0.209 51.829 52.037 0.002 0.000 0.811 132 A CB 0.196 19.200 19.000 0.006 0.000 1.072 132 A HN 0.713 nan 8.150 nan 0.000 0.495 133 Q N -0.230 119.571 119.800 0.001 0.000 2.245 133 Q HA 0.273 4.614 4.340 0.001 0.000 0.256 133 Q C -0.864 175.135 176.000 -0.000 0.000 0.942 133 Q CA -0.808 54.995 55.803 0.001 0.000 0.896 133 Q CB 1.674 30.413 28.738 0.002 0.000 1.272 133 Q HN 0.569 nan 8.270 nan 0.000 0.442 134 L N 4.887 126.111 121.223 0.000 0.000 2.544 134 L HA -0.016 4.325 4.340 0.001 0.000 0.240 134 L C 0.125 176.995 176.870 -0.001 0.000 1.421 134 L CA 0.102 54.941 54.840 -0.002 0.000 1.206 134 L CB -1.346 40.714 42.059 0.002 0.000 1.463 134 L HN 0.481 nan 8.230 nan 0.000 0.437 135 N N 0.738 119.435 118.700 -0.003 0.000 2.366 135 N HA 0.220 4.960 4.740 0.001 0.000 0.277 135 N C 1.183 176.690 175.510 -0.006 0.000 1.275 135 N CA 0.140 53.189 53.050 -0.002 0.000 0.964 135 N CB 0.140 38.626 38.487 -0.002 0.000 1.167 135 N HN 0.128 nan 8.380 nan 0.000 0.568 136 A N -0.635 122.183 122.820 -0.004 0.000 1.908 136 A HA -0.159 4.162 4.320 0.001 0.000 0.218 136 A C 2.037 179.606 177.584 -0.026 0.000 1.181 136 A CA 2.258 54.291 52.037 -0.006 0.000 0.627 136 A CB -1.642 17.353 19.000 -0.008 0.000 0.818 136 A HN 0.805 nan 8.150 nan 0.000 0.445 137 T N 0.279 114.814 114.554 -0.031 0.000 2.708 137 T HA -0.035 4.316 4.350 0.001 0.000 0.266 137 T C 2.244 176.888 174.700 -0.093 0.000 1.037 137 T CA 1.685 63.753 62.100 -0.054 0.000 1.146 137 T CB -0.504 68.347 68.868 -0.028 0.000 0.865 137 T HN 0.623 nan 8.240 nan 0.000 0.435 138 A N 1.902 124.683 122.820 -0.065 0.000 1.858 138 A HA -0.143 4.178 4.320 0.001 0.000 0.216 138 A C 2.252 179.792 177.584 -0.073 0.000 1.190 138 A CA 1.629 53.621 52.037 -0.075 0.000 0.617 138 A CB -0.510 18.467 19.000 -0.038 0.000 0.827 138 A HN 0.439 nan 8.150 nan 0.000 0.443 139 K N -0.524 119.851 120.400 -0.042 0.000 2.152 139 K HA -0.202 4.118 4.320 0.001 0.000 0.206 139 K C 2.165 178.744 176.600 -0.036 0.000 1.048 139 K CA 1.737 58.009 56.287 -0.024 0.000 0.933 139 K CB -0.124 32.378 32.500 0.004 0.000 0.721 139 K HN 0.560 nan 8.250 nan 0.000 0.447 140 K N 0.872 121.236 120.400 -0.059 0.000 2.044 140 K HA -0.060 4.260 4.320 0.001 0.000 0.204 140 K C 1.851 178.374 176.600 -0.127 0.000 1.049 140 K CA 0.721 56.964 56.287 -0.073 0.000 0.945 140 K CB 0.180 32.637 32.500 -0.071 0.000 0.724 140 K HN -0.130 nan 8.250 nan 0.000 0.440 141 V N 1.512 121.312 119.914 -0.190 0.000 2.720 141 V HA -0.183 3.937 4.120 0.001 0.000 0.256 141 V C 2.140 178.145 176.094 -0.148 0.000 1.082 141 V CA 1.779 63.934 62.300 -0.242 0.000 1.101 141 V CB -0.524 31.026 31.823 -0.456 0.000 0.693 141 V HN 0.460 nan 8.190 nan 0.000 0.479 142 A N -1.984 120.772 122.820 -0.107 0.000 2.206 142 A HA -0.069 4.251 4.320 0.001 0.000 0.211 142 A C 1.605 179.157 177.584 -0.054 0.000 1.158 142 A CA 0.738 52.736 52.037 -0.064 0.000 0.761 142 A CB -0.808 18.168 19.000 -0.040 0.000 0.801 142 A HN 0.615 nan 8.150 nan 0.000 0.473 143 C N -2.299 116.945 119.300 -0.095 0.000 4.185 143 C HA -0.154 4.307 4.460 0.001 0.000 0.297 143 C C 1.916 176.939 174.990 0.055 0.000 1.463 143 C CA 0.717 59.654 59.018 -0.135 0.000 2.032 143 C CB -2.329 25.268 27.740 -0.238 0.000 1.282 143 C HN 1.932 nan 8.230 nan 0.000 0.770 144 G N -1.686 107.151 108.800 0.062 0.000 2.376 144 G HA2 0.033 3.993 3.960 0.001 0.000 0.208 144 G HA3 0.033 3.993 3.960 0.001 0.000 0.208 144 G C 1.159 176.091 174.900 0.054 0.000 1.032 144 G CA 0.978 46.134 45.100 0.092 0.000 0.641 144 G HN 1.813 nan 8.290 nan 0.000 0.503 145 A N 1.193 124.036 122.820 0.039 0.000 1.971 145 A HA 0.121 4.441 4.320 0.001 0.000 0.222 145 A C 2.902 180.492 177.584 0.010 0.000 1.182 145 A CA 3.652 55.700 52.037 0.019 0.000 0.649 145 A CB -1.105 17.898 19.000 0.005 0.000 0.818 145 A HN 2.085 nan 8.150 nan 0.000 0.458 146 A N -0.883 121.942 122.820 0.007 0.000 1.997 146 A HA -0.217 4.104 4.320 0.001 0.000 0.221 146 A C 1.846 179.439 177.584 0.014 0.000 1.172 146 A CA 2.237 54.278 52.037 0.006 0.000 0.645 146 A CB -0.421 18.582 19.000 0.005 0.000 0.813 146 A HN 0.539 nan 8.150 nan 0.000 0.454 147 E N -1.253 118.960 120.200 0.021 0.000 2.478 147 E HA 0.125 4.475 4.350 0.001 0.000 0.194 147 E C 1.798 178.415 176.600 0.028 0.000 1.045 147 E CA 0.668 57.080 56.400 0.021 0.000 0.868 147 E CB 0.237 29.946 29.700 0.014 0.000 0.885 147 E HN 0.462 nan 8.360 nan 0.000 0.505 148 S N -1.111 114.603 115.700 0.024 0.000 2.539 148 S HA 0.178 4.648 4.470 0.001 0.000 0.226 148 S C 0.105 174.703 174.600 -0.003 0.000 1.054 148 S CA -0.189 58.024 58.200 0.021 0.000 0.910 148 S CB 0.828 64.043 63.200 0.025 0.000 0.818 148 S HN -0.084 nan 8.310 nan 0.000 0.490 149 V N 5.143 125.046 119.914 -0.019 0.000 2.334 149 V HA 0.396 4.517 4.120 0.001 0.000 0.281 149 V C -2.460 173.592 176.094 -0.070 0.000 1.016 149 V CA -2.120 60.145 62.300 -0.058 0.000 0.832 149 V CB 1.196 32.979 31.823 -0.067 0.000 0.999 149 V HN 0.203 nan 8.190 nan 0.000 0.439 150 P HA 0.134 nan 4.420 nan 0.000 0.268 150 P C -0.739 176.503 177.300 -0.096 0.000 1.204 150 P CA -0.096 62.919 63.100 -0.142 0.000 0.768 150 P CB 1.303 32.698 31.700 -0.508 0.000 0.842 151 L N 5.046 126.254 121.223 -0.024 0.000 2.295 151 L HA 0.429 4.769 4.340 0.001 0.000 0.281 151 L C -0.378 176.500 176.870 0.013 0.000 1.018 151 L CA -0.902 53.928 54.840 -0.016 0.000 0.841 151 L CB 0.472 42.528 42.059 -0.005 0.000 1.218 151 L HN 0.312 nan 8.230 nan 0.000 0.424 152 I N 5.107 125.679 120.570 0.003 0.000 2.321 152 I HA 0.336 4.506 4.170 0.001 0.000 0.291 152 I C 0.171 176.297 176.117 0.014 0.000 0.998 152 I CA -0.430 60.887 61.300 0.029 0.000 1.227 152 I CB 1.184 39.205 38.000 0.036 0.000 1.368 152 I HN 0.450 nan 8.210 nan 0.000 0.466 153 R N 5.073 125.584 120.500 0.019 0.000 2.297 153 R HA 0.633 4.974 4.340 0.001 0.000 0.308 153 R C -0.828 175.476 176.300 0.007 0.000 1.029 153 R CA -0.637 55.468 56.100 0.008 0.000 0.929 153 R CB 1.839 32.144 30.300 0.008 0.000 1.046 153 R HN 0.347 nan 8.270 nan 0.000 0.461 154 V N 2.011 121.923 119.914 -0.002 0.000 2.815 154 V HA 0.142 4.262 4.120 0.001 0.000 0.314 154 V C 0.826 176.914 176.094 -0.011 0.000 1.064 154 V CA -0.279 62.018 62.300 -0.006 0.000 0.952 154 V CB 2.288 34.104 31.823 -0.012 0.000 1.020 154 V HN 0.872 nan 8.190 nan 0.000 0.439 155 T N 1.976 116.523 114.554 -0.012 0.000 2.770 155 T HA -0.004 4.347 4.350 0.001 0.000 0.258 155 T C 0.792 175.478 174.700 -0.023 0.000 1.039 155 T CA 1.056 63.148 62.100 -0.014 0.000 1.143 155 T CB -0.107 68.754 68.868 -0.011 0.000 0.866 155 T HN 0.523 nan 8.240 nan 0.000 0.428 156 N N 1.185 119.866 118.700 -0.032 0.000 2.682 156 N HA 0.169 4.909 4.740 0.001 0.000 0.252 156 N C 0.502 175.971 175.510 -0.070 0.000 1.081 156 N CA -0.205 52.816 53.050 -0.049 0.000 0.844 156 N CB 1.275 39.732 38.487 -0.049 0.000 1.167 156 N HN 0.006 nan 8.380 nan 0.000 0.523 157 L N 4.445 125.625 121.223 -0.072 0.000 2.021 157 L HA -0.173 4.167 4.340 0.001 0.000 0.215 157 L C 2.094 178.877 176.870 -0.144 0.000 1.074 157 L CA 2.479 57.268 54.840 -0.084 0.000 0.760 157 L CB -0.634 41.383 42.059 -0.070 0.000 0.889 157 L HN 0.611 nan 8.230 nan 0.000 0.433 158 A N -0.721 121.963 122.820 -0.226 0.000 1.902 158 A HA -0.264 4.057 4.320 0.001 0.000 0.217 158 A C 2.545 179.898 177.584 -0.384 0.000 1.181 158 A CA 1.892 53.635 52.037 -0.490 0.000 0.623 158 A CB -0.668 17.948 19.000 -0.640 0.000 0.818 158 A HN 0.543 nan 8.150 nan 0.000 0.443 159 R N -0.630 119.747 120.500 -0.203 0.000 2.075 159 R HA -0.056 4.284 4.340 0.001 0.000 0.232 159 R C 0.756 177.016 176.300 -0.067 0.000 1.126 159 R CA 1.442 57.479 56.100 -0.105 0.000 0.963 159 R CB -0.572 29.691 30.300 -0.062 0.000 0.858 159 R HN 0.450 nan 8.270 nan 0.000 0.435 165 Q N 1.212 121.037 119.800 0.042 0.000 2.167 165 Q HA -0.178 4.162 4.340 0.001 0.000 0.202 165 Q C 1.445 177.476 176.000 0.053 0.000 0.970 165 Q CA 1.735 57.566 55.803 0.047 0.000 0.855 165 Q CB 0.070 28.825 28.738 0.028 0.000 0.911 165 Q HN 0.440 nan 8.270 nan 0.000 0.438 166 E N 0.487 120.714 120.200 0.044 0.000 2.204 166 E HA -0.139 4.211 4.350 0.001 0.000 0.194 166 E C 0.970 177.595 176.600 0.042 0.000 0.989 166 E CA 0.568 56.992 56.400 0.040 0.000 0.824 166 E CB 0.269 29.989 29.700 0.033 0.000 0.756 166 E HN 0.205 nan 8.360 nan 0.000 0.477 167 E N 0.700 120.927 120.200 0.046 0.000 2.403 167 E HA 0.019 4.370 4.350 0.001 0.000 0.188 167 E C -0.360 176.276 176.600 0.059 0.000 1.056 167 E CA -0.078 56.350 56.400 0.046 0.000 0.892 167 E CB -0.019 29.706 29.700 0.042 0.000 1.049 167 E HN 0.225 nan 8.360 nan 0.000 0.465 168 N N 0.289 119.032 118.700 0.071 0.000 2.747 168 N HA -0.226 4.515 4.740 0.001 0.000 0.249 168 N C -0.230 175.356 175.510 0.126 0.000 1.107 168 N CA 0.630 53.737 53.050 0.096 0.000 0.707 168 N CB -1.902 36.629 38.487 0.075 0.000 1.054 168 N HN 0.315 nan 8.380 nan 0.000 0.555 169 I N 0.428 121.072 120.570 0.124 0.000 2.342 169 I HA 0.166 4.336 4.170 0.001 0.000 0.291 169 I C 0.788 177.029 176.117 0.206 0.000 1.010 169 I CA -0.583 60.808 61.300 0.152 0.000 1.308 169 I CB 0.904 38.971 38.000 0.112 0.000 1.400 169 I HN 0.086 nan 8.210 nan 0.000 0.488 170 W N 8.284 129.607 121.300 0.039 0.000 2.322 170 W HA 0.445 5.105 4.660 0.001 0.000 0.307 170 W C -1.215 175.332 176.519 0.048 0.000 1.220 170 W CA -0.597 56.770 57.345 0.037 0.000 1.210 170 W CB 0.895 30.372 29.460 0.028 0.000 1.223 170 W HN 0.337 nan 8.180 nan 0.000 0.511 171 I N 7.368 127.726 120.570 -0.353 0.000 2.330 171 I HA 0.152 4.322 4.170 0.001 0.000 0.289 171 I C -0.383 175.533 176.117 -0.335 0.000 1.001 171 I CA -0.884 60.273 61.300 -0.239 0.000 1.193 171 I CB 1.294 39.190 38.000 -0.175 0.000 1.345 171 I HN -0.041 nan 8.210 nan 0.000 0.461 172 V N 5.244 125.101 119.914 -0.095 0.000 2.384 172 V HA 0.627 4.748 4.120 0.001 0.000 0.287 172 V C 0.576 176.659 176.094 -0.019 0.000 1.020 172 V CA -0.532 61.753 62.300 -0.025 0.000 0.850 172 V CB 1.265 33.166 31.823 0.129 0.000 0.987 172 V HN 0.871 nan 8.190 nan 0.000 0.436 173 G N 2.215 110.988 108.800 -0.044 0.000 2.400 173 G HA2 0.570 4.531 3.960 0.001 0.000 0.333 173 G HA3 0.570 4.531 3.960 0.001 0.000 0.333 173 G C -0.418 174.458 174.900 -0.040 0.000 1.143 173 G CA -0.453 44.625 45.100 -0.037 0.000 0.914 173 G HN 0.551 nan 8.290 nan 0.000 0.480 174 T N 0.795 115.329 114.554 -0.034 0.000 2.744 174 T HA 0.639 4.989 4.350 0.001 0.000 0.291 174 T C 0.115 174.789 174.700 -0.044 0.000 0.957 174 T CA 0.201 62.275 62.100 -0.043 0.000 1.002 174 T CB 1.093 69.942 68.868 -0.031 0.000 0.919 174 T HN 1.031 nan 8.240 nan 0.000 0.468 175 A N 2.180 124.965 122.820 -0.058 0.000 2.589 175 A HA 0.746 5.067 4.320 0.001 0.000 0.296 175 A C 1.108 178.660 177.584 -0.053 0.000 1.062 175 A CA -0.435 51.573 52.037 -0.048 0.000 0.686 175 A CB 0.929 19.902 19.000 -0.045 0.000 1.282 175 A HN 0.758 nan 8.150 nan 0.000 0.404 176 G N -0.062 108.715 108.800 -0.038 0.000 2.422 176 G HA2 -0.078 3.883 3.960 0.001 0.000 0.218 176 G HA3 -0.078 3.883 3.960 0.001 0.000 0.218 176 G C 0.707 175.586 174.900 -0.035 0.000 1.140 176 G CA 1.267 46.347 45.100 -0.034 0.000 0.775 176 G HN 0.862 nan 8.290 nan 0.000 0.545 177 E N 0.775 120.954 120.200 -0.034 0.000 2.472 177 E HA 0.232 4.583 4.350 0.001 0.000 0.200 177 E C 1.593 178.168 176.600 -0.041 0.000 1.046 177 E CA 0.015 56.397 56.400 -0.030 0.000 0.871 177 E CB -0.033 29.652 29.700 -0.025 0.000 0.806 177 E HN 0.432 nan 8.360 nan 0.000 0.533 178 A N 2.339 125.117 122.820 -0.071 0.000 2.448 178 A HA 0.014 4.335 4.320 0.001 0.000 0.239 178 A C 0.516 178.049 177.584 -0.086 0.000 1.080 178 A CA 0.310 52.277 52.037 -0.117 0.000 0.779 178 A CB 0.215 19.092 19.000 -0.205 0.000 1.026 178 A HN 0.233 nan 8.150 nan 0.000 0.499 179 D N -1.378 118.984 120.400 -0.064 0.000 2.398 179 D HA 0.118 4.759 4.640 0.001 0.000 0.210 179 D C 0.331 176.698 176.300 0.111 0.000 1.094 179 D CA 0.557 54.581 54.000 0.039 0.000 0.839 179 D CB 0.000 40.856 40.800 0.094 0.000 0.963 179 D HN 0.666 nan 8.370 nan 0.000 0.506 180 H N -1.855 117.226 119.070 0.019 0.000 3.008 180 H HA 0.517 5.074 4.556 0.001 0.000 0.354 180 H C -0.487 174.845 175.328 0.007 0.000 1.252 180 H CA -0.726 55.336 56.048 0.024 0.000 1.117 180 H CB 0.754 30.537 29.762 0.035 0.000 1.857 180 H HN -0.036 nan 8.280 nan 0.000 0.547 181 T N -1.385 113.208 114.554 0.064 0.000 2.824 181 T HA 0.263 4.613 4.350 0.001 0.000 0.277 181 T C 1.812 176.469 174.700 -0.070 0.000 0.975 181 T CA -0.359 61.711 62.100 -0.051 0.000 0.966 181 T CB 0.654 69.513 68.868 -0.014 0.000 1.054 181 T HN 0.708 nan 8.240 nan 0.000 0.533 182 L N -1.150 119.914 121.223 -0.264 0.000 2.265 182 L HA 0.045 4.386 4.340 0.001 0.000 0.215 182 L C 1.905 178.682 176.870 -0.155 0.000 1.117 182 L CA 1.005 55.708 54.840 -0.228 0.000 0.782 182 L CB -1.019 40.847 42.059 -0.321 0.000 0.914 182 L HN 0.570 nan 8.230 nan 0.000 0.441 183 Y N 0.897 121.249 120.300 0.086 0.000 2.509 183 Y HA 0.006 4.557 4.550 0.001 0.000 0.293 183 Y C 2.211 178.156 175.900 0.075 0.000 1.133 183 Y CA 0.508 58.650 58.100 0.071 0.000 1.283 183 Y CB -0.590 37.903 38.460 0.055 0.000 1.001 183 Y HN 0.414 nan 8.280 nan 0.000 0.555 184 Q N -0.805 119.121 119.800 0.210 0.000 2.280 184 Q HA 0.129 4.470 4.340 0.001 0.000 0.201 184 Q C 0.465 176.542 176.000 0.128 0.000 0.890 184 Q CA -0.078 55.819 55.803 0.156 0.000 0.947 184 Q CB 0.612 29.448 28.738 0.164 0.000 1.081 184 Q HN 0.105 nan 8.270 nan 0.000 0.502 185 S N 0.608 116.407 115.700 0.166 0.000 2.565 185 S HA 0.367 4.838 4.470 0.001 0.000 0.290 185 S C -0.478 174.168 174.600 0.076 0.000 1.150 185 S CA -0.667 57.627 58.200 0.157 0.000 1.058 185 S CB 1.241 64.570 63.200 0.215 0.000 1.032 185 S HN 0.172 nan 8.310 nan 0.000 0.510 189 G N 1.053 109.802 108.800 -0.086 0.000 2.569 189 G HA2 -0.154 3.807 3.960 0.001 0.000 0.259 189 G HA3 -0.154 3.807 3.960 0.001 0.000 0.259 189 G C -0.598 174.305 174.900 0.005 0.000 1.263 189 G CA -0.091 44.983 45.100 -0.043 0.000 0.928 189 G HN 1.037 nan 8.290 nan 0.000 0.572 190 R N -0.372 120.158 120.500 0.051 0.000 2.370 190 R HA 0.519 4.859 4.340 0.001 0.000 0.309 190 R C -0.084 176.310 176.300 0.157 0.000 1.059 190 R CA -0.022 56.139 56.100 0.102 0.000 0.981 190 R CB 0.678 31.037 30.300 0.098 0.000 0.972 190 R HN 0.654 nan 8.270 nan 0.000 0.437 191 L N 1.354 122.688 121.223 0.185 0.000 2.466 191 L HA 0.674 5.015 4.340 0.001 0.000 0.258 191 L C -1.642 175.377 176.870 0.248 0.000 0.973 191 L CA -0.405 54.574 54.840 0.232 0.000 0.826 191 L CB 2.314 44.491 42.059 0.197 0.000 1.372 191 L HN 0.751 nan 8.230 nan 0.000 0.409 192 A N 4.552 127.489 122.820 0.195 0.000 2.359 192 A HA 0.663 4.983 4.320 0.001 0.000 0.303 192 A C -1.803 175.847 177.584 0.110 0.000 1.066 192 A CA -0.455 51.662 52.037 0.133 0.000 0.730 192 A CB 1.307 20.350 19.000 0.072 0.000 1.211 192 A HN 0.719 nan 8.150 nan 0.000 0.439 193 L N 4.056 125.336 121.223 0.096 0.000 2.282 193 L HA 0.651 4.991 4.340 0.001 0.000 0.288 193 L C -0.784 176.098 176.870 0.020 0.000 1.033 193 L CA -0.474 54.409 54.840 0.073 0.000 0.807 193 L CB 1.479 43.595 42.059 0.095 0.000 1.209 193 L HN 0.557 nan 8.230 nan 0.000 0.423 197 A N -0.219 122.596 122.820 -0.008 0.000 2.366 197 A HA 0.537 4.857 4.320 0.001 0.000 0.250 197 A C 1.192 178.772 177.584 -0.007 0.000 1.099 197 A CA 0.761 52.795 52.037 -0.006 0.000 0.794 197 A CB 0.118 19.115 19.000 -0.005 0.000 1.056 197 A HN 0.774 nan 8.150 nan 0.000 0.499 198 E N 0.347 120.543 120.200 -0.006 0.000 2.150 198 E HA -0.084 4.267 4.350 0.001 0.000 0.193 198 E C 1.807 178.402 176.600 -0.008 0.000 0.985 198 E CA 0.994 57.389 56.400 -0.008 0.000 0.814 198 E CB -0.171 29.525 29.700 -0.008 0.000 0.752 198 E HN 0.815 nan 8.360 nan 0.000 0.466 199 G N 2.131 110.926 108.800 -0.008 0.000 2.632 199 G HA2 -0.269 3.692 3.960 0.001 0.000 0.183 199 G HA3 -0.269 3.692 3.960 0.001 0.000 0.183 199 G C 0.992 175.887 174.900 -0.008 0.000 1.592 199 G CA 0.504 45.599 45.100 -0.008 0.000 0.880 199 G HN 0.325 nan 8.290 nan 0.000 0.399 200 E N 0.802 120.998 120.200 -0.007 0.000 2.515 200 E HA 0.236 4.586 4.350 0.001 0.000 0.201 200 E C 1.306 177.901 176.600 -0.008 0.000 1.071 200 E CA 0.275 56.670 56.400 -0.007 0.000 0.880 200 E CB -0.569 29.127 29.700 -0.007 0.000 0.828 200 E HN 0.811 nan 8.360 nan 0.000 0.540 204 R N 0.930 121.433 120.500 0.005 0.000 2.081 204 R HA 0.003 4.343 4.340 0.001 0.000 0.235 204 R C 1.711 178.030 176.300 0.031 0.000 1.131 204 R CA 1.512 57.618 56.100 0.010 0.000 0.960 204 R CB -0.049 30.256 30.300 0.008 0.000 0.856 204 R HN 0.495 nan 8.270 nan 0.000 0.436 205 L N -0.134 121.113 121.223 0.041 0.000 2.131 205 L HA -0.178 4.163 4.340 0.001 0.000 0.210 205 L C 2.287 179.242 176.870 0.141 0.000 1.092 205 L CA 1.549 56.446 54.840 0.095 0.000 0.759 205 L CB -0.339 41.749 42.059 0.048 0.000 0.903 205 L HN 0.260 nan 8.230 nan 0.000 0.435 206 T N -1.326 113.259 114.554 0.052 0.000 2.770 206 T HA -0.206 4.144 4.350 0.001 0.000 0.263 206 T C 1.977 176.706 174.700 0.049 0.000 1.039 206 T CA 1.067 63.188 62.100 0.035 0.000 1.142 206 T CB -0.157 68.709 68.868 -0.003 0.000 0.868 206 T HN 0.226 nan 8.240 nan 0.000 0.435 207 R N 1.137 121.651 120.500 0.024 0.000 2.091 207 R HA -0.116 4.224 4.340 0.001 0.000 0.238 207 R C 2.219 178.514 176.300 -0.008 0.000 1.136 207 R CA 1.633 57.732 56.100 -0.002 0.000 0.959 207 R CB -0.113 30.182 30.300 -0.009 0.000 0.856 207 R HN 0.506 nan 8.270 nan 0.000 0.437 208 E N -1.391 118.816 120.200 0.012 0.000 2.338 208 E HA -0.156 4.195 4.350 0.001 0.000 0.197 208 E C 0.838 177.344 176.600 -0.156 0.000 1.007 208 E CA 0.767 57.133 56.400 -0.055 0.000 0.849 208 E CB 0.085 29.755 29.700 -0.050 0.000 0.774 208 E HN 0.551 nan 8.360 nan 0.000 0.506 209 H N -1.201 117.830 119.070 -0.065 0.000 2.517 209 H HA 0.173 4.729 4.556 0.001 0.000 0.282 209 H C -0.104 175.154 175.328 -0.117 0.000 1.023 209 H CA -0.419 55.583 56.048 -0.077 0.000 1.169 209 H CB 0.183 29.910 29.762 -0.058 0.000 1.454 209 H HN 0.034 nan 8.280 nan 0.000 0.556 210 C N 0.450 119.709 119.300 -0.069 0.000 2.459 210 C HA 0.074 4.534 4.460 0.001 0.000 0.374 210 C C 1.608 176.436 174.990 -0.269 0.000 1.241 210 C CA -0.506 58.420 59.018 -0.153 0.000 2.352 210 C CB 1.181 28.849 27.740 -0.121 0.000 2.490 210 C HN 0.597 nan 8.230 nan 0.000 0.583 211 D N 0.207 120.311 120.400 -0.493 0.000 2.305 211 D HA 0.034 4.674 4.640 0.001 0.000 0.206 211 D C 0.541 176.521 176.300 -0.533 0.000 0.974 211 D CA 1.043 54.590 54.000 -0.755 0.000 0.871 211 D CB 0.534 40.292 40.800 -1.735 0.000 0.947 211 D HN 0.715 nan 8.370 nan 0.000 0.516 212 E N 0.098 120.090 120.200 -0.346 0.000 2.390 212 E HA 0.366 4.716 4.350 0.001 0.000 0.280 212 E C -1.695 174.885 176.600 -0.033 0.000 0.992 212 E CA -0.510 55.868 56.400 -0.037 0.000 0.790 212 E CB 1.704 31.539 29.700 0.226 0.000 1.248 212 E HN -0.127 nan 8.360 nan 0.000 0.447 213 L N 4.726 125.936 121.223 -0.023 0.000 2.365 213 L HA 0.654 4.995 4.340 0.001 0.000 0.273 213 L C -0.173 176.555 176.870 -0.238 0.000 1.000 213 L CA -0.975 53.806 54.840 -0.099 0.000 0.819 213 L CB 1.584 43.590 42.059 -0.089 0.000 1.284 213 L HN 0.531 nan 8.230 nan 0.000 0.418 214 I N -0.319 120.134 120.570 -0.194 0.000 2.828 214 I HA 0.776 4.946 4.170 0.001 0.000 0.302 214 I C -0.300 175.713 176.117 -0.174 0.000 1.101 214 I CA -0.493 60.652 61.300 -0.258 0.000 1.031 214 I CB 2.382 40.294 38.000 -0.146 0.000 1.231 214 I HN 0.609 nan 8.210 nan 0.000 0.427 215 S N 4.365 119.961 115.700 -0.174 0.000 2.607 215 S HA 0.733 5.204 4.470 0.001 0.000 0.303 215 S C -0.650 173.876 174.600 -0.123 0.000 1.086 215 S CA -0.821 57.310 58.200 -0.115 0.000 0.995 215 S CB 1.944 65.091 63.200 -0.087 0.000 1.084 215 S HN 0.621 nan 8.310 nan 0.000 0.507 216 I N 3.052 123.568 120.570 -0.090 0.000 2.321 216 I HA 0.344 4.514 4.170 0.001 0.000 0.291 216 I C -1.503 174.596 176.117 -0.030 0.000 0.998 216 I CA -1.974 59.272 61.300 -0.089 0.000 1.227 216 I CB 1.285 39.255 38.000 -0.052 0.000 1.368 216 I HN 0.664 nan 8.210 nan 0.000 0.466 220 G N 0.540 109.349 108.800 0.015 0.000 3.069 220 G HA2 0.313 4.274 3.960 0.001 0.000 0.686 220 G HA3 0.313 4.274 3.960 0.001 0.000 0.686 220 G C 0.734 175.639 174.900 0.009 0.000 1.161 220 G CA 0.293 45.400 45.100 0.011 0.000 0.804 220 G HN 1.927 nan 8.290 nan 0.000 0.608 221 S N 0.098 115.802 115.700 0.007 0.000 2.484 221 S HA -0.151 4.320 4.470 0.001 0.000 0.250 221 S C 2.480 177.082 174.600 0.003 0.000 0.995 221 S CA 3.306 61.509 58.200 0.005 0.000 0.967 221 S CB -0.410 62.792 63.200 0.004 0.000 0.752 221 S HN 1.907 nan 8.310 nan 0.000 0.517 222 V N -0.724 119.193 119.914 0.004 0.000 2.249 222 V HA 0.131 4.251 4.120 0.001 0.000 0.239 222 V C 1.287 177.383 176.094 0.002 0.000 1.038 222 V CA 0.591 62.892 62.300 0.002 0.000 1.005 222 V CB -1.829 29.996 31.823 0.002 0.000 0.646 222 V HN 0.422 nan 8.190 nan 0.000 0.455 223 S N 1.240 116.943 115.700 0.004 0.000 2.806 223 S HA 0.170 4.641 4.470 0.001 0.000 0.334 223 S C 0.178 174.780 174.600 0.003 0.000 1.226 223 S CA 0.695 58.898 58.200 0.005 0.000 1.017 223 S CB -0.322 62.884 63.200 0.010 0.000 0.712 223 S HN 0.798 nan 8.310 nan 0.000 0.491 224 S N 1.401 117.103 115.700 0.002 0.000 2.543 224 S HA 0.566 5.036 4.470 0.001 0.000 0.274 224 S C -1.510 173.090 174.600 0.000 0.000 1.149 224 S CA -0.778 57.422 58.200 -0.000 0.000 0.866 224 S CB 0.962 64.160 63.200 -0.003 0.000 1.111 224 S HN 0.392 nan 8.310 nan 0.000 0.457 225 L N 2.787 124.010 121.223 -0.000 0.000 2.333 225 L HA 0.559 4.899 4.340 0.001 0.000 0.269 225 L C 0.363 177.232 176.870 -0.001 0.000 1.010 225 L CA -0.662 54.178 54.840 0.001 0.000 0.818 225 L CB 1.432 43.494 42.059 0.005 0.000 1.306 225 L HN 0.724 nan 8.230 nan 0.000 0.430 226 N N 0.904 119.603 118.700 -0.002 0.000 2.518 226 N HA 0.039 4.780 4.740 0.001 0.000 0.266 226 N C 0.913 176.425 175.510 0.003 0.000 1.196 226 N CA -0.097 52.952 53.050 -0.003 0.000 0.947 226 N CB 1.567 40.051 38.487 -0.005 0.000 1.098 226 N HN 0.379 nan 8.380 nan 0.000 0.450 227 V N 2.511 122.428 119.914 0.004 0.000 2.380 227 V HA -0.210 3.910 4.120 0.001 0.000 0.251 227 V C 2.483 178.585 176.094 0.014 0.000 1.063 227 V CA 2.105 64.409 62.300 0.007 0.000 1.055 227 V CB -1.024 30.803 31.823 0.006 0.000 0.657 227 V HN 0.781 nan 8.190 nan 0.000 0.455 228 S N -0.126 115.585 115.700 0.019 0.000 2.357 228 S HA -0.132 4.339 4.470 0.001 0.000 0.221 228 S C 1.973 176.589 174.600 0.026 0.000 1.031 228 S CA 1.721 59.937 58.200 0.026 0.000 0.982 228 S CB -0.168 63.053 63.200 0.036 0.000 0.853 228 S HN 0.350 nan 8.310 nan 0.000 0.458 229 V N 2.535 122.460 119.914 0.018 0.000 2.295 229 V HA -0.111 4.009 4.120 0.001 0.000 0.246 229 V C 2.980 179.090 176.094 0.027 0.000 1.049 229 V CA 1.799 64.108 62.300 0.016 0.000 1.024 229 V CB -1.547 30.281 31.823 0.008 0.000 0.648 229 V HN 0.616 nan 8.190 nan 0.000 0.447 230 A N -0.069 122.764 122.820 0.022 0.000 1.908 230 A HA -0.265 4.056 4.320 0.001 0.000 0.218 230 A C 2.403 180.009 177.584 0.037 0.000 1.181 230 A CA 2.726 54.776 52.037 0.023 0.000 0.627 230 A CB -1.109 17.897 19.000 0.010 0.000 0.818 230 A HN 0.514 nan 8.150 nan 0.000 0.445 231 T N -0.362 114.214 114.554 0.036 0.000 2.746 231 T HA -0.034 4.316 4.350 0.001 0.000 0.267 231 T C 1.973 176.728 174.700 0.091 0.000 1.039 231 T CA 1.477 63.605 62.100 0.046 0.000 1.142 231 T CB -0.661 68.224 68.868 0.028 0.000 0.866 231 T HN 0.607 nan 8.240 nan 0.000 0.444 232 G N 1.273 110.132 108.800 0.099 0.000 2.418 232 G HA2 -0.148 3.812 3.960 0.001 0.000 0.217 232 G HA3 -0.148 3.812 3.960 0.001 0.000 0.217 232 G C 1.542 176.578 174.900 0.226 0.000 1.158 232 G CA 0.536 45.737 45.100 0.169 0.000 0.771 232 G HN 0.480 nan 8.290 nan 0.000 0.545 233 I N 0.345 120.994 120.570 0.132 0.000 2.179 233 I HA -0.230 3.940 4.170 0.001 0.000 0.242 233 I C 2.863 179.083 176.117 0.171 0.000 1.088 233 I CA 0.903 62.288 61.300 0.142 0.000 1.357 233 I CB -0.350 37.703 38.000 0.089 0.000 1.051 233 I HN 0.206 nan 8.210 nan 0.000 0.409 234 C N 0.078 119.449 119.300 0.118 0.000 2.446 234 C HA -0.126 4.334 4.460 0.001 0.000 0.277 234 C C 2.668 177.750 174.990 0.155 0.000 1.275 234 C CA 0.172 59.248 59.018 0.097 0.000 1.727 234 C CB -0.912 26.860 27.740 0.053 0.000 2.010 234 C HN 0.440 nan 8.230 nan 0.000 0.486 235 L N -0.121 121.211 121.223 0.181 0.000 2.042 235 L HA -0.072 4.269 4.340 0.001 0.000 0.210 235 L C 1.982 178.936 176.870 0.140 0.000 1.076 235 L CA 1.927 56.874 54.840 0.180 0.000 0.749 235 L CB -1.023 41.103 42.059 0.112 0.000 0.893 235 L HN 0.255 nan 8.230 nan 0.000 0.432 236 F N -0.751 119.275 119.950 0.126 0.000 2.558 236 F HA -0.068 4.459 4.527 0.001 0.000 0.298 236 F C 2.376 178.244 175.800 0.112 0.000 1.119 236 F CA 0.785 58.855 58.000 0.117 0.000 1.451 236 F CB -0.222 38.830 39.000 0.087 0.000 1.091 236 F HN 0.162 nan 8.300 nan 0.000 0.563 237 E N 0.898 121.247 120.200 0.249 0.000 2.152 237 E HA -0.112 4.238 4.350 0.001 0.000 0.192 237 E C 2.129 178.798 176.600 0.115 0.000 0.983 237 E CA 1.293 57.819 56.400 0.211 0.000 0.818 237 E CB -0.355 29.474 29.700 0.216 0.000 0.758 237 E HN 0.207 nan 8.360 nan 0.000 0.467 238 A N 0.318 123.186 122.820 0.081 0.000 1.877 238 A HA -0.112 4.208 4.320 0.001 0.000 0.216 238 A C 2.533 180.041 177.584 -0.127 0.000 1.186 238 A CA 1.622 53.643 52.037 -0.027 0.000 0.620 238 A CB -0.935 18.066 19.000 0.001 0.000 0.822 238 A HN 0.179 nan 8.150 nan 0.000 0.443 239 V N 0.493 120.337 119.914 -0.116 0.000 2.282 239 V HA -0.331 3.790 4.120 0.001 0.000 0.249 239 V C 2.708 178.761 176.094 -0.069 0.000 1.057 239 V CA 2.530 64.735 62.300 -0.159 0.000 1.032 239 V CB -0.864 30.798 31.823 -0.268 0.000 0.645 239 V HN 0.715 nan 8.190 nan 0.000 0.447 240 R N -0.214 120.293 120.500 0.013 0.000 2.083 240 R HA -0.241 4.099 4.340 0.001 0.000 0.237 240 R C 2.352 178.653 176.300 0.002 0.000 1.137 240 R CA 2.210 58.334 56.100 0.039 0.000 0.951 240 R CB -0.314 30.038 30.300 0.087 0.000 0.851 240 R HN 0.599 nan 8.270 nan 0.000 0.434 241 Q N -0.116 119.679 119.800 -0.009 0.000 2.170 241 Q HA -0.138 4.203 4.340 0.001 0.000 0.203 241 Q C 1.329 177.289 176.000 -0.066 0.000 0.976 241 Q CA 1.556 57.342 55.803 -0.028 0.000 0.858 241 Q CB 0.086 28.809 28.738 -0.024 0.000 0.907 241 Q HN 0.486 nan 8.270 nan 0.000 0.433 242 R N -0.528 119.906 120.500 -0.110 0.000 2.466 242 R HA 0.332 4.672 4.340 0.001 0.000 0.279 242 R C 0.182 176.427 176.300 -0.091 0.000 0.976 242 R CA -0.048 55.976 56.100 -0.127 0.000 1.081 242 R CB 0.623 30.791 30.300 -0.220 0.000 1.215 242 R HN -0.122 nan 8.270 nan 0.000 0.546 243 S N 0.000 115.665 115.700 -0.059 0.000 2.498 243 S HA 0.000 4.470 4.470 0.001 0.000 0.327 243 S CA 0.000 58.179 58.200 -0.034 0.000 1.107 243 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 243 S HN 0.000 nan 8.310 nan 0.000 0.517