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 1q1g_1_D DATA FIRST_RESID 3 DATA SEQUENCE NLLRHLKISK EQITPVVLVV GDPGRVDKIK VVCDSYVDLA YNREYKSVEC DATA SEQUENCE HYKGQKFLCV SHGVGSAGCA VCFEELCQNG AKVIIRAGSC GSLQPDLIKR DATA SEQUENCE GDICICNAAV REDRVSHLLI HGDFPAVGDF DVYDTLNKCA QELNVPVFNG DATA SEQUENCE ISVSSDMYYP NKIIPSRLED YSKANAAVVE MELATLMVIG TLRKVKTGGI DATA SEQUENCE LIVDGCPFKW DEGDFDNNLV PHQLENMIKI ALGACAKLAT KYA 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 0.000 175.503 175.510 -0.012 0.000 1.280 3 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 3 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 4 L N 1.269 122.484 121.223 -0.013 0.000 2.503 4 L HA 0.164 4.504 4.340 -0.000 0.000 0.287 4 L C 0.799 177.648 176.870 -0.035 0.000 1.252 4 L CA -0.018 54.812 54.840 -0.016 0.000 0.835 4 L CB 0.228 42.280 42.059 -0.012 0.000 1.099 4 L HN 0.273 nan 8.230 nan 0.000 0.516 5 L N 2.049 123.250 121.223 -0.037 0.000 2.397 5 L HA 0.184 4.524 4.340 -0.000 0.000 0.271 5 L C 1.636 178.440 176.870 -0.110 0.000 1.148 5 L CA -0.321 54.483 54.840 -0.060 0.000 0.825 5 L CB 0.633 42.664 42.059 -0.046 0.000 1.117 5 L HN 0.626 nan 8.230 nan 0.000 0.456 6 R N 0.928 121.320 120.500 -0.181 0.000 2.191 6 R HA -0.232 4.108 4.340 -0.000 0.000 0.248 6 R C 1.544 177.537 176.300 -0.512 0.000 1.127 6 R CA 2.065 57.933 56.100 -0.387 0.000 0.943 6 R CB -0.214 29.762 30.300 -0.541 0.000 0.891 6 R HN 0.660 nan 8.270 nan 0.000 0.439 7 H N -1.396 117.647 119.070 -0.045 0.000 2.729 7 H HA 0.144 4.700 4.556 -0.000 0.000 0.263 7 H C 2.003 177.312 175.328 -0.031 0.000 0.961 7 H CA 0.301 56.333 56.048 -0.028 0.000 1.217 7 H CB 0.412 30.138 29.762 -0.060 0.000 1.447 7 H HN 0.168 nan 8.280 nan 0.000 0.496 8 L N 0.574 121.785 121.223 -0.020 0.000 2.209 8 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 8 L C 0.603 177.514 176.870 0.068 0.000 1.094 8 L CA 0.499 55.344 54.840 0.008 0.000 0.790 8 L CB 0.030 42.065 42.059 -0.040 0.000 0.932 8 L HN 0.014 nan 8.230 nan 0.000 0.447 9 K N 0.882 121.300 120.400 0.029 0.000 3.192 9 K HA -0.159 4.160 4.320 -0.000 0.000 0.278 9 K C -0.349 176.271 176.600 0.033 0.000 1.164 9 K CA 0.862 57.168 56.287 0.032 0.000 0.816 9 K CB -2.350 30.188 32.500 0.063 0.000 1.256 9 K HN 0.563 nan 8.250 nan 0.000 0.497 10 I N -3.054 117.528 120.570 0.021 0.000 3.002 10 I HA 0.603 4.773 4.170 -0.000 0.000 0.310 10 I C 0.624 176.746 176.117 0.009 0.000 1.087 10 I CA -1.026 60.288 61.300 0.022 0.000 1.017 10 I CB 2.318 40.335 38.000 0.029 0.000 1.226 10 I HN 0.053 nan 8.210 nan 0.000 0.443 11 S N 1.500 117.207 115.700 0.011 0.000 2.687 11 S HA 0.339 4.809 4.470 -0.000 0.000 0.283 11 S C 0.709 175.313 174.600 0.007 0.000 1.170 11 S CA -0.644 57.560 58.200 0.006 0.000 1.008 11 S CB 1.915 65.120 63.200 0.009 0.000 1.026 11 S HN 0.894 nan 8.310 nan 0.000 0.541 12 K N 0.699 121.101 120.400 0.004 0.000 2.147 12 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 12 K C 1.573 178.178 176.600 0.008 0.000 1.049 12 K CA 1.611 57.900 56.287 0.004 0.000 0.936 12 K CB -0.193 32.308 32.500 0.002 0.000 0.722 12 K HN 0.767 nan 8.250 nan 0.000 0.446 13 E N 0.400 120.607 120.200 0.011 0.000 2.347 13 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 13 E C 1.360 177.971 176.600 0.017 0.000 1.008 13 E CA 0.974 57.383 56.400 0.015 0.000 0.852 13 E CB -0.130 29.579 29.700 0.015 0.000 0.783 13 E HN 0.534 nan 8.360 nan 0.000 0.505 14 Q N 0.334 120.144 119.800 0.017 0.000 2.425 14 Q HA 0.209 4.549 4.340 -0.000 0.000 0.204 14 Q C 0.475 176.484 176.000 0.016 0.000 0.933 14 Q CA 0.012 55.826 55.803 0.019 0.000 0.939 14 Q CB 0.347 29.098 28.738 0.021 0.000 1.044 14 Q HN 0.271 nan 8.270 nan 0.000 0.513 15 I N 2.349 122.927 120.570 0.013 0.000 2.352 15 I HA 0.058 4.228 4.170 -0.000 0.000 0.290 15 I C 0.607 176.728 176.117 0.006 0.000 1.036 15 I CA -0.367 60.939 61.300 0.010 0.000 1.336 15 I CB 1.026 39.029 38.000 0.005 0.000 1.407 15 I HN 0.039 nan 8.210 nan 0.000 0.497 16 T N 4.003 118.562 114.554 0.008 0.000 2.874 16 T HA 0.297 4.647 4.350 -0.000 0.000 0.281 16 T C -1.417 173.259 174.700 -0.041 0.000 0.994 16 T CA -1.670 60.434 62.100 0.007 0.000 1.015 16 T CB 1.383 70.276 68.868 0.041 0.000 1.028 16 T HN 0.406 nan 8.240 nan 0.000 0.523 17 P HA 0.018 nan 4.420 nan 0.000 0.218 17 P C 0.142 177.253 177.300 -0.316 0.000 1.149 17 P CA 0.473 63.406 63.100 -0.279 0.000 0.817 17 P CB 0.063 31.500 31.700 -0.439 0.000 0.785 18 V N 1.135 120.951 119.914 -0.163 0.000 2.417 18 V HA 0.294 4.414 4.120 -0.000 0.000 0.291 18 V C 0.074 176.162 176.094 -0.010 0.000 1.024 18 V CA -0.686 61.546 62.300 -0.114 0.000 0.861 18 V CB 2.281 34.056 31.823 -0.079 0.000 0.985 18 V HN -0.240 nan 8.190 nan 0.000 0.436 19 V N 5.791 125.685 119.914 -0.032 0.000 2.638 19 V HA 0.478 4.598 4.120 -0.000 0.000 0.306 19 V C -0.686 175.413 176.094 0.009 0.000 1.052 19 V CA -0.666 61.653 62.300 0.031 0.000 0.885 19 V CB 1.989 33.831 31.823 0.032 0.000 0.999 19 V HN 0.677 nan 8.190 nan 0.000 0.424 20 L N 6.851 128.108 121.223 0.057 0.000 2.272 20 L HA 0.757 5.097 4.340 -0.000 0.000 0.289 20 L C -0.250 176.667 176.870 0.078 0.000 1.032 20 L CA -0.043 54.815 54.840 0.030 0.000 0.810 20 L CB 1.544 43.622 42.059 0.032 0.000 1.205 20 L HN 0.614 nan 8.230 nan 0.000 0.422 21 V N 4.559 124.538 119.914 0.107 0.000 2.581 21 V HA 0.928 5.048 4.120 -0.000 0.000 0.303 21 V C -0.372 175.799 176.094 0.127 0.000 1.041 21 V CA -0.462 61.950 62.300 0.187 0.000 0.907 21 V CB 1.482 33.566 31.823 0.437 0.000 0.994 21 V HN 0.706 nan 8.190 nan 0.000 0.442 22 V N 1.141 121.023 119.914 -0.052 0.000 3.102 22 V HA 0.921 5.041 4.120 -0.000 0.000 0.312 22 V C 0.950 176.643 176.094 -0.670 0.000 1.135 22 V CA 0.174 62.358 62.300 -0.194 0.000 1.022 22 V CB 1.356 33.111 31.823 -0.112 0.000 1.056 22 V HN 1.026 nan 8.190 nan 0.000 0.436 23 G N -0.141 108.318 108.800 -0.569 0.000 2.426 23 G HA2 0.001 3.961 3.960 -0.000 0.000 0.214 23 G HA3 0.001 3.961 3.960 -0.000 0.000 0.214 23 G C 0.327 175.067 174.900 -0.266 0.000 1.156 23 G CA 0.794 45.550 45.100 -0.572 0.000 0.802 23 G HN 0.801 nan 8.290 nan 0.000 0.534 24 D N 0.736 121.033 120.400 -0.172 0.000 2.316 24 D HA 0.220 4.860 4.640 -0.000 0.000 0.245 24 D C -0.980 175.243 176.300 -0.128 0.000 1.171 24 D CA -2.443 51.486 54.000 -0.117 0.000 0.856 24 D CB 2.094 42.846 40.800 -0.080 0.000 1.090 24 D HN 0.025 nan 8.370 nan 0.000 0.476 25 P HA -0.112 nan 4.420 nan 0.000 0.218 25 P C 1.244 178.427 177.300 -0.195 0.000 1.148 25 P CA 0.860 63.857 63.100 -0.172 0.000 0.822 25 P CB 0.236 31.866 31.700 -0.116 0.000 0.784 26 G N 0.042 108.769 108.800 -0.122 0.000 2.484 26 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 26 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 26 G C 1.878 176.712 174.900 -0.110 0.000 1.130 26 G CA 0.270 45.306 45.100 -0.106 0.000 0.784 26 G HN 0.206 nan 8.290 nan 0.000 0.543 27 R N 0.443 120.880 120.500 -0.106 0.000 2.115 27 R HA 0.050 4.389 4.340 -0.000 0.000 0.226 27 R C 2.453 178.684 176.300 -0.115 0.000 1.100 27 R CA 1.036 57.078 56.100 -0.096 0.000 0.980 27 R CB -0.783 29.466 30.300 -0.084 0.000 0.875 27 R HN 0.197 nan 8.270 nan 0.000 0.445 28 V N 1.135 120.965 119.914 -0.140 0.000 2.407 28 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 28 V C 1.490 177.467 176.094 -0.195 0.000 1.055 28 V CA 2.195 64.402 62.300 -0.154 0.000 1.049 28 V CB -0.489 31.230 31.823 -0.173 0.000 0.662 28 V HN 0.330 nan 8.190 nan 0.000 0.455 29 D N -0.106 120.172 120.400 -0.203 0.000 2.183 29 D HA -0.095 4.545 4.640 -0.000 0.000 0.203 29 D C 2.221 178.403 176.300 -0.198 0.000 0.969 29 D CA 0.918 54.781 54.000 -0.229 0.000 0.842 29 D CB -0.064 40.629 40.800 -0.179 0.000 0.957 29 D HN 0.451 nan 8.370 nan 0.000 0.484 30 K N 0.115 120.431 120.400 -0.140 0.000 2.155 30 K HA 0.063 4.383 4.320 -0.000 0.000 0.203 30 K C 2.136 178.676 176.600 -0.101 0.000 1.052 30 K CA 0.453 56.679 56.287 -0.101 0.000 0.948 30 K CB 0.355 32.811 32.500 -0.073 0.000 0.728 30 K HN 0.150 nan 8.250 nan 0.000 0.448 31 I N 1.716 122.216 120.570 -0.116 0.000 2.400 31 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 31 I C 2.275 178.318 176.117 -0.123 0.000 1.109 31 I CA 0.847 62.087 61.300 -0.099 0.000 1.425 31 I CB -0.169 37.783 38.000 -0.079 0.000 1.094 31 I HN 0.129 nan 8.210 nan 0.000 0.425 32 K N 1.210 121.477 120.400 -0.220 0.000 2.103 32 K HA -0.123 4.196 4.320 -0.000 0.000 0.207 32 K C 1.794 178.266 176.600 -0.215 0.000 1.048 32 K CA 1.484 57.576 56.287 -0.325 0.000 0.930 32 K CB -0.735 31.311 32.500 -0.756 0.000 0.716 32 K HN 0.131 nan 8.250 nan 0.000 0.444 33 V N 1.416 121.210 119.914 -0.199 0.000 2.759 33 V HA -0.134 3.986 4.120 -0.000 0.000 0.256 33 V C 2.098 178.236 176.094 0.073 0.000 1.080 33 V CA 1.264 63.570 62.300 0.010 0.000 1.101 33 V CB 0.248 32.063 31.823 -0.013 0.000 0.698 33 V HN 0.357 nan 8.190 nan 0.000 0.477 34 V N -1.031 118.902 119.914 0.032 0.000 3.649 34 V HA 0.085 4.205 4.120 -0.000 0.000 0.275 34 V C 1.121 177.285 176.094 0.117 0.000 1.281 34 V CA 0.167 62.502 62.300 0.058 0.000 1.143 34 V CB -0.299 31.531 31.823 0.012 0.000 0.892 34 V HN 0.606 nan 8.190 nan 0.000 0.441 35 C N 0.531 119.912 119.300 0.135 0.000 2.470 35 C HA 0.249 4.709 4.460 -0.000 0.000 0.350 35 C C 1.910 177.052 174.990 0.253 0.000 1.341 35 C CA -0.370 58.787 59.018 0.232 0.000 2.440 35 C CB 0.802 28.632 27.740 0.150 0.000 2.295 35 C HN 0.561 nan 8.230 nan 0.000 0.645 36 D N 0.398 120.955 120.400 0.261 0.000 2.097 36 D HA -0.014 4.626 4.640 -0.000 0.000 0.197 36 D C 0.792 177.160 176.300 0.114 0.000 0.984 36 D CA 1.688 55.777 54.000 0.148 0.000 0.826 36 D CB -0.080 40.777 40.800 0.094 0.000 0.973 36 D HN 0.726 nan 8.370 nan 0.000 0.460 37 S N -1.456 114.338 115.700 0.156 0.000 2.588 37 S HA 0.577 5.047 4.470 -0.000 0.000 0.269 37 S C -1.301 173.462 174.600 0.272 0.000 1.157 37 S CA -1.073 57.178 58.200 0.085 0.000 0.824 37 S CB 1.765 64.918 63.200 -0.077 0.000 1.126 37 S HN 0.257 nan 8.310 nan 0.000 0.464 38 Y N -1.916 118.473 120.300 0.149 0.000 2.670 38 Y HA 0.861 5.411 4.550 -0.000 0.000 0.334 38 Y C -1.881 174.078 175.900 0.098 0.000 1.185 38 Y CA -1.479 56.698 58.100 0.128 0.000 1.053 38 Y CB 0.991 39.460 38.460 0.014 0.000 1.298 38 Y HN 0.597 nan 8.280 nan 0.000 0.459 39 V N 2.569 122.657 119.914 0.290 0.000 2.488 39 V HA 0.248 4.368 4.120 -0.000 0.000 0.293 39 V C -1.128 175.079 176.094 0.189 0.000 1.027 39 V CA -0.939 61.470 62.300 0.181 0.000 0.862 39 V CB 1.321 33.221 31.823 0.127 0.000 1.008 39 V HN 0.793 nan 8.190 nan 0.000 0.428 40 D N 4.148 124.671 120.400 0.205 0.000 2.424 40 D HA 0.249 4.889 4.640 -0.000 0.000 0.244 40 D C 0.735 177.085 176.300 0.083 0.000 1.134 40 D CA 0.176 54.251 54.000 0.126 0.000 0.881 40 D CB 2.288 43.161 40.800 0.122 0.000 1.191 40 D HN 0.353 nan 8.370 nan 0.000 0.445 41 L N 0.581 121.841 121.223 0.062 0.000 2.435 41 L HA 0.379 4.719 4.340 -0.000 0.000 0.195 41 L C 0.853 177.764 176.870 0.068 0.000 1.072 41 L CA 0.265 55.140 54.840 0.058 0.000 0.833 41 L CB 0.095 42.181 42.059 0.046 0.000 1.081 41 L HN 0.441 nan 8.230 nan 0.000 0.485 42 A N -1.281 121.588 122.820 0.082 0.000 2.566 42 A HA 0.532 4.852 4.320 -0.000 0.000 0.290 42 A C -2.188 175.513 177.584 0.194 0.000 1.071 42 A CA -0.311 51.800 52.037 0.122 0.000 0.658 42 A CB 0.968 20.033 19.000 0.107 0.000 1.285 42 A HN 0.111 nan 8.150 nan 0.000 0.427 43 Y N 1.768 122.099 120.300 0.052 0.000 2.287 43 Y HA 0.472 5.022 4.550 -0.000 0.000 0.325 43 Y C -1.007 174.929 175.900 0.061 0.000 1.139 43 Y CA -0.549 57.583 58.100 0.052 0.000 1.167 43 Y CB 1.072 39.549 38.460 0.028 0.000 1.158 43 Y HN 0.864 nan 8.280 nan 0.000 0.434 44 N N 6.558 125.438 118.700 0.300 0.000 2.352 44 N HA 0.465 5.205 4.740 -0.000 0.000 0.291 44 N C -0.458 175.123 175.510 0.118 0.000 1.040 44 N CA -0.110 53.015 53.050 0.125 0.000 0.864 44 N CB 1.532 40.129 38.487 0.185 0.000 1.440 44 N HN 0.948 nan 8.380 nan 0.000 0.483 45 R N 0.260 120.723 120.500 -0.062 0.000 3.910 45 R HA -0.227 4.113 4.340 -0.000 0.000 0.415 45 R C 0.512 176.722 176.300 -0.149 0.000 0.241 45 R CA 2.120 58.150 56.100 -0.117 0.000 1.327 45 R CB -0.954 29.307 30.300 -0.066 0.000 1.012 45 R HN 0.781 nan 8.270 nan 0.000 0.557 46 E N 1.596 121.599 120.200 -0.330 0.000 2.437 46 E HA -0.000 4.349 4.350 -0.000 0.000 0.189 46 E C -0.391 176.072 176.600 -0.230 0.000 1.054 46 E CA 0.599 56.847 56.400 -0.255 0.000 0.874 46 E CB 0.166 29.643 29.700 -0.371 0.000 1.011 46 E HN 0.514 nan 8.360 nan 0.000 0.474 47 Y N 1.967 122.382 120.300 0.191 0.000 2.504 47 Y HA 0.310 4.860 4.550 -0.000 0.000 0.339 47 Y C 0.301 176.310 175.900 0.182 0.000 0.974 47 Y CA -0.834 57.351 58.100 0.141 0.000 1.232 47 Y CB 0.923 39.449 38.460 0.111 0.000 1.108 47 Y HN -0.154 nan 8.280 nan 0.000 0.509 48 K N 2.316 122.787 120.400 0.117 0.000 2.235 48 K HA 0.519 4.839 4.320 -0.000 0.000 0.266 48 K C -0.759 175.820 176.600 -0.035 0.000 0.980 48 K CA -0.435 55.784 56.287 -0.114 0.000 0.849 48 K CB 1.174 33.310 32.500 -0.607 0.000 1.098 48 K HN 0.516 nan 8.250 nan 0.000 0.445 49 S N 3.320 119.024 115.700 0.007 0.000 2.473 49 S HA 0.605 5.075 4.470 -0.000 0.000 0.307 49 S C -1.342 173.255 174.600 -0.005 0.000 1.094 49 S CA -0.611 57.599 58.200 0.017 0.000 1.070 49 S CB 1.181 64.413 63.200 0.053 0.000 1.019 49 S HN 0.377 nan 8.310 nan 0.000 0.480 50 V N 4.110 124.013 119.914 -0.018 0.000 2.841 50 V HA 0.477 4.597 4.120 -0.000 0.000 0.310 50 V C -0.395 175.684 176.094 -0.026 0.000 1.090 50 V CA -0.893 61.397 62.300 -0.016 0.000 0.930 50 V CB 2.020 33.799 31.823 -0.072 0.000 1.014 50 V HN 0.904 nan 8.190 nan 0.000 0.425 51 E N 2.101 122.290 120.200 -0.019 0.000 2.130 51 E HA 0.398 4.748 4.350 -0.000 0.000 0.284 51 E C -1.059 175.397 176.600 -0.240 0.000 1.018 51 E CA -0.336 55.990 56.400 -0.122 0.000 0.817 51 E CB 0.967 30.615 29.700 -0.087 0.000 1.078 51 E HN 0.787 nan 8.360 nan 0.000 0.396 52 C N 4.076 123.113 119.300 -0.437 0.000 2.365 52 C HA 0.470 4.930 4.460 -0.000 0.000 0.349 52 C C -0.417 174.019 174.990 -0.922 0.000 1.191 52 C CA -0.686 58.003 59.018 -0.550 0.000 2.114 52 C CB 0.519 27.914 27.740 -0.575 0.000 2.367 52 C HN 0.712 nan 8.230 nan 0.000 0.530 53 H N 1.143 120.054 119.070 -0.266 0.000 2.823 53 H HA 0.401 4.957 4.556 -0.000 0.000 0.332 53 H C -1.534 173.795 175.328 0.002 0.000 0.980 53 H CA -0.113 55.838 56.048 -0.162 0.000 1.286 53 H CB 1.501 31.225 29.762 -0.063 0.000 1.541 53 H HN 0.722 nan 8.280 nan 0.000 0.521 54 Y N 2.178 122.458 120.300 -0.032 0.000 2.433 54 Y HA 0.145 4.695 4.550 -0.000 0.000 0.337 54 Y C -0.029 175.962 175.900 0.151 0.000 1.026 54 Y CA -1.092 57.070 58.100 0.104 0.000 1.037 54 Y CB 1.033 39.629 38.460 0.226 0.000 1.245 54 Y HN 0.645 nan 8.280 nan 0.000 0.443 55 K N 4.374 124.549 120.400 -0.376 0.000 3.156 55 K HA -0.215 4.104 4.320 -0.000 0.000 0.266 55 K C 0.798 177.367 176.600 -0.051 0.000 0.966 55 K CA 1.032 57.155 56.287 -0.273 0.000 0.719 55 K CB -1.630 30.679 32.500 -0.318 0.000 1.333 55 K HN 1.397 nan 8.250 nan 0.000 0.468 56 G N -0.212 108.584 108.800 -0.007 0.000 2.203 56 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.263 56 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.263 56 G C -0.111 174.844 174.900 0.092 0.000 1.012 56 G CA 0.973 46.095 45.100 0.036 0.000 0.749 56 G HN 0.404 nan 8.290 nan 0.000 0.512 57 Q N -0.621 119.266 119.800 0.145 0.000 2.387 57 Q HA 0.729 5.068 4.340 -0.000 0.000 0.273 57 Q C -0.264 175.832 176.000 0.159 0.000 1.089 57 Q CA -0.792 55.133 55.803 0.203 0.000 0.824 57 Q CB 1.305 30.225 28.738 0.302 0.000 1.367 57 Q HN 0.322 nan 8.270 nan 0.000 0.443 58 K N 2.650 123.133 120.400 0.138 0.000 2.413 58 K HA 0.634 4.954 4.320 -0.000 0.000 0.257 58 K C -1.632 174.973 176.600 0.008 0.000 0.946 58 K CA -0.500 55.738 56.287 -0.081 0.000 0.823 58 K CB 0.562 33.071 32.500 0.016 0.000 1.109 58 K HN 0.544 nan 8.250 nan 0.000 0.427 59 F N 1.995 121.893 119.950 -0.087 0.000 2.641 59 F HA 0.427 4.954 4.527 -0.000 0.000 0.308 59 F C -1.437 174.316 175.800 -0.078 0.000 1.105 59 F CA -1.357 56.608 58.000 -0.060 0.000 0.964 59 F CB 0.719 39.705 39.000 -0.024 0.000 1.294 59 F HN 0.182 nan 8.300 nan 0.000 0.442 60 L N 1.961 123.269 121.223 0.142 0.000 2.453 60 L HA 0.481 4.821 4.340 -0.000 0.000 0.261 60 L C -0.189 176.772 176.870 0.152 0.000 1.179 60 L CA -0.708 54.176 54.840 0.074 0.000 0.813 60 L CB 1.279 43.371 42.059 0.054 0.000 1.110 60 L HN 0.933 nan 8.230 nan 0.000 0.466 61 C N 2.935 122.280 119.300 0.075 0.000 2.381 61 C HA 0.719 5.178 4.460 -0.000 0.000 0.328 61 C C -0.420 174.590 174.990 0.033 0.000 1.190 61 C CA -0.336 58.725 59.018 0.071 0.000 1.369 61 C CB 0.437 28.199 27.740 0.037 0.000 2.029 61 C HN 0.530 nan 8.230 nan 0.000 0.448 62 V N 5.885 125.835 119.914 0.059 0.000 2.735 62 V HA 0.655 4.775 4.120 -0.000 0.000 0.310 62 V C 0.232 176.361 176.094 0.058 0.000 1.061 62 V CA -0.371 61.970 62.300 0.068 0.000 0.913 62 V CB 2.305 34.196 31.823 0.114 0.000 1.005 62 V HN 0.945 nan 8.190 nan 0.000 0.428 63 S N 1.770 117.489 115.700 0.032 0.000 2.525 63 S HA 0.382 4.852 4.470 -0.000 0.000 0.278 63 S C 0.566 175.226 174.600 0.099 0.000 1.234 63 S CA -0.409 57.761 58.200 -0.051 0.000 1.058 63 S CB 0.482 63.624 63.200 -0.098 0.000 0.983 63 S HN 1.012 nan 8.310 nan 0.000 0.495 64 H N 1.030 120.178 119.070 0.130 0.000 2.705 64 H HA 0.419 4.975 4.556 -0.000 0.000 0.269 64 H C 0.926 176.269 175.328 0.026 0.000 0.998 64 H CA -0.299 55.824 56.048 0.125 0.000 1.193 64 H CB -0.244 29.482 29.762 -0.061 0.000 1.485 64 H HN 1.069 nan 8.280 nan 0.000 0.521 65 G N 1.201 110.029 108.800 0.048 0.000 2.795 65 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.664 65 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.664 65 G C -0.658 174.332 174.900 0.150 0.000 1.381 65 G CA -0.298 44.806 45.100 0.007 0.000 0.853 65 G HN 0.280 nan 8.290 nan 0.000 0.545 66 V N 1.829 121.759 119.914 0.026 0.000 2.508 66 V HA 0.619 4.739 4.120 -0.000 0.000 0.281 66 V C 1.306 177.405 176.094 0.008 0.000 1.041 66 V CA 1.525 63.838 62.300 0.021 0.000 1.016 66 V CB 0.286 32.080 31.823 -0.048 0.000 0.984 66 V HN 2.737 nan 8.190 nan 0.000 0.478 67 G N 3.947 112.755 108.800 0.013 0.000 2.712 67 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.686 67 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.686 67 G C 0.551 175.429 174.900 -0.037 0.000 1.181 67 G CA -0.016 45.081 45.100 -0.004 0.000 0.762 67 G HN 1.251 nan 8.290 nan 0.000 0.641 68 S N 0.829 116.519 115.700 -0.018 0.000 2.353 68 S HA 0.005 4.474 4.470 -0.000 0.000 0.222 68 S C 2.811 177.386 174.600 -0.041 0.000 1.035 68 S CA 2.393 60.580 58.200 -0.023 0.000 1.025 68 S CB -0.590 62.626 63.200 0.027 0.000 0.902 68 S HN 2.333 nan 8.310 nan 0.000 0.440 69 A N 2.027 124.835 122.820 -0.019 0.000 1.908 69 A HA 0.160 4.479 4.320 -0.000 0.000 0.218 69 A C 2.424 179.984 177.584 -0.041 0.000 1.181 69 A CA 1.782 53.807 52.037 -0.020 0.000 0.627 69 A CB -1.781 17.214 19.000 -0.007 0.000 0.818 69 A HN 0.690 nan 8.150 nan 0.000 0.445 70 G N -0.490 108.286 108.800 -0.039 0.000 2.402 70 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.216 70 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.216 70 G C 1.768 176.649 174.900 -0.032 0.000 1.162 70 G CA 1.525 46.621 45.100 -0.007 0.000 0.777 70 G HN 0.981 nan 8.290 nan 0.000 0.539 71 C N 0.163 119.334 119.300 -0.215 0.000 2.446 71 C HA 0.503 4.963 4.460 -0.000 0.000 0.279 71 C C 3.157 177.623 174.990 -0.873 0.000 1.366 71 C CA 0.535 59.170 59.018 -0.637 0.000 1.763 71 C CB -0.967 26.148 27.740 -1.041 0.000 1.929 71 C HN 0.471 nan 8.230 nan 0.000 0.509 72 A N 1.367 123.958 122.820 -0.382 0.000 1.933 72 A HA 0.013 4.333 4.320 -0.000 0.000 0.218 72 A C 2.413 179.935 177.584 -0.102 0.000 1.175 72 A CA 2.148 54.100 52.037 -0.142 0.000 0.628 72 A CB -0.812 18.172 19.000 -0.027 0.000 0.814 72 A HN 0.505 nan 8.150 nan 0.000 0.444 73 V N -0.883 118.956 119.914 -0.125 0.000 2.295 73 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 73 V C 2.723 178.712 176.094 -0.175 0.000 1.049 73 V CA 1.954 64.190 62.300 -0.107 0.000 1.024 73 V CB -1.208 30.549 31.823 -0.111 0.000 0.648 73 V HN 0.829 nan 8.190 nan 0.000 0.447 74 C N -0.004 119.114 119.300 -0.304 0.000 2.413 74 C HA -0.218 4.242 4.460 -0.000 0.000 0.277 74 C C 2.605 177.604 174.990 0.015 0.000 1.228 74 C CA 1.319 60.168 59.018 -0.281 0.000 1.731 74 C CB -1.300 26.305 27.740 -0.224 0.000 2.042 74 C HN 0.576 nan 8.230 nan 0.000 0.468 75 F N 0.795 120.732 119.950 -0.022 0.000 2.095 75 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 75 F C 2.789 178.574 175.800 -0.025 0.000 1.104 75 F CA 1.456 59.447 58.000 -0.016 0.000 1.232 75 F CB -0.511 38.479 39.000 -0.018 0.000 0.987 75 F HN 0.305 nan 8.300 nan 0.000 0.475 76 E N 0.670 120.967 120.200 0.161 0.000 2.077 76 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 76 E C 1.952 178.578 176.600 0.043 0.000 0.989 76 E CA 1.178 57.624 56.400 0.077 0.000 0.800 76 E CB -0.399 29.327 29.700 0.043 0.000 0.746 76 E HN 0.575 nan 8.360 nan 0.000 0.452 77 E N 0.484 120.697 120.200 0.022 0.000 2.072 77 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 77 E C 2.358 178.966 176.600 0.014 0.000 0.985 77 E CA 0.546 56.946 56.400 -0.000 0.000 0.801 77 E CB -0.041 29.636 29.700 -0.039 0.000 0.750 77 E HN 0.175 nan 8.360 nan 0.000 0.452 78 L N 0.241 121.489 121.223 0.042 0.000 1.994 78 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 78 L C 2.683 179.567 176.870 0.023 0.000 1.071 78 L CA 0.933 55.799 54.840 0.042 0.000 0.745 78 L CB -0.455 41.654 42.059 0.083 0.000 0.892 78 L HN 0.301 nan 8.230 nan 0.000 0.431 79 C N -0.558 118.760 119.300 0.030 0.000 2.413 79 C HA -0.184 4.276 4.460 -0.000 0.000 0.277 79 C C 2.509 177.501 174.990 0.004 0.000 1.265 79 C CA 0.666 59.689 59.018 0.008 0.000 1.752 79 C CB -0.910 26.838 27.740 0.012 0.000 1.998 79 C HN 0.516 nan 8.230 nan 0.000 0.489 80 Q N 0.290 120.095 119.800 0.008 0.000 2.322 80 Q HA 0.095 4.435 4.340 -0.000 0.000 0.203 80 Q C 0.268 176.267 176.000 -0.000 0.000 0.923 80 Q CA 0.350 56.154 55.803 0.002 0.000 0.949 80 Q CB 0.014 28.754 28.738 0.003 0.000 1.039 80 Q HN 0.686 nan 8.270 nan 0.000 0.496 81 N N -1.052 117.647 118.700 -0.001 0.000 2.466 81 N HA 0.140 4.880 4.740 -0.000 0.000 0.272 81 N C 0.266 175.774 175.510 -0.003 0.000 1.455 81 N CA 0.646 53.695 53.050 -0.002 0.000 0.875 81 N CB 1.868 40.353 38.487 -0.003 0.000 1.372 81 N HN 0.300 nan 8.380 nan 0.000 0.492 82 G N 0.567 109.363 108.800 -0.007 0.000 2.352 82 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.204 82 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.204 82 G C 0.332 175.209 174.900 -0.038 0.000 1.004 82 G CA -0.112 44.979 45.100 -0.014 0.000 0.648 82 G HN 0.523 nan 8.290 nan 0.000 0.491 83 A N 0.450 123.246 122.820 -0.040 0.000 2.561 83 A HA 0.542 4.862 4.320 -0.000 0.000 0.234 83 A C 1.329 178.851 177.584 -0.102 0.000 1.055 83 A CA 1.429 53.423 52.037 -0.072 0.000 0.756 83 A CB 0.374 19.347 19.000 -0.045 0.000 0.986 83 A HN 0.263 nan 8.150 nan 0.000 0.505 84 K N 0.741 121.027 120.400 -0.190 0.000 2.436 84 K HA 0.259 4.579 4.320 -0.000 0.000 0.198 84 K C -0.499 176.000 176.600 -0.168 0.000 1.174 84 K CA 0.610 56.776 56.287 -0.203 0.000 0.951 84 K CB 0.704 32.953 32.500 -0.419 0.000 1.040 84 K HN 0.449 nan 8.250 nan 0.000 0.536 85 V N 2.715 122.507 119.914 -0.204 0.000 2.569 85 V HA 0.461 4.581 4.120 -0.000 0.000 0.301 85 V C -0.750 175.278 176.094 -0.110 0.000 1.044 85 V CA -0.711 61.514 62.300 -0.123 0.000 0.874 85 V CB 2.266 34.024 31.823 -0.108 0.000 1.002 85 V HN 0.009 nan 8.190 nan 0.000 0.424 86 I N 5.835 126.345 120.570 -0.100 0.000 2.447 86 I HA 0.535 4.705 4.170 -0.000 0.000 0.287 86 I C -0.826 175.228 176.117 -0.105 0.000 1.023 86 I CA -0.398 60.836 61.300 -0.110 0.000 1.083 86 I CB 2.049 39.948 38.000 -0.168 0.000 1.245 86 I HN 0.431 nan 8.210 nan 0.000 0.434 87 I N 6.129 126.653 120.570 -0.077 0.000 2.389 87 I HA 0.402 4.571 4.170 -0.000 0.000 0.288 87 I C 0.055 176.162 176.117 -0.017 0.000 0.999 87 I CA -0.623 60.644 61.300 -0.055 0.000 1.129 87 I CB 1.762 39.721 38.000 -0.068 0.000 1.288 87 I HN 0.554 nan 8.210 nan 0.000 0.444 88 R N 5.730 126.233 120.500 0.005 0.000 2.297 88 R HA 0.758 5.098 4.340 -0.000 0.000 0.308 88 R C -1.009 175.336 176.300 0.075 0.000 1.029 88 R CA -0.323 55.829 56.100 0.087 0.000 0.929 88 R CB 1.289 31.660 30.300 0.118 0.000 1.046 88 R HN 0.733 nan 8.270 nan 0.000 0.461 89 A N 3.164 126.034 122.820 0.085 0.000 2.335 89 A HA 0.716 5.036 4.320 -0.000 0.000 0.304 89 A C -0.593 177.031 177.584 0.066 0.000 1.118 89 A CA -0.215 51.852 52.037 0.051 0.000 0.757 89 A CB 1.680 20.688 19.000 0.013 0.000 1.188 89 A HN 0.937 nan 8.150 nan 0.000 0.460 90 G N 0.319 109.161 108.800 0.071 0.000 2.731 90 G HA2 0.672 4.632 3.960 -0.000 0.000 0.309 90 G HA3 0.672 4.632 3.960 -0.000 0.000 0.309 90 G C -0.368 174.572 174.900 0.067 0.000 1.273 90 G CA 0.256 45.400 45.100 0.074 0.000 0.798 90 G HN 1.460 nan 8.290 nan 0.000 0.509 91 S N -1.985 113.761 115.700 0.078 0.000 2.718 91 S HA 0.822 5.292 4.470 -0.000 0.000 0.300 91 S C 0.053 174.715 174.600 0.104 0.000 1.117 91 S CA -0.053 58.196 58.200 0.082 0.000 1.002 91 S CB 1.047 64.298 63.200 0.084 0.000 1.092 91 S HN 2.152 nan 8.310 nan 0.000 0.542 92 C N -1.394 117.971 119.300 0.108 0.000 3.295 92 C HA 0.946 5.405 4.460 -0.000 0.000 0.341 92 C C 0.164 175.223 174.990 0.114 0.000 1.418 92 C CA -0.394 58.689 59.018 0.108 0.000 1.240 92 C CB 0.730 28.511 27.740 0.068 0.000 1.562 92 C HN 1.256 nan 8.230 nan 0.000 0.457 93 G N 0.394 109.243 108.800 0.081 0.000 2.417 93 G HA2 0.606 4.566 3.960 -0.000 0.000 0.334 93 G HA3 0.606 4.566 3.960 -0.000 0.000 0.334 93 G C -0.636 174.230 174.900 -0.056 0.000 1.150 93 G CA -0.078 45.049 45.100 0.046 0.000 0.923 93 G HN 1.387 nan 8.290 nan 0.000 0.485 94 S N 0.232 115.885 115.700 -0.079 0.000 2.537 94 S HA 0.306 4.776 4.470 -0.000 0.000 0.275 94 S C 0.906 175.385 174.600 -0.202 0.000 1.272 94 S CA -0.715 57.415 58.200 -0.116 0.000 1.050 94 S CB 0.537 63.687 63.200 -0.083 0.000 0.961 94 S HN 0.407 nan 8.310 nan 0.000 0.496 95 L N 3.793 124.922 121.223 -0.155 0.000 2.728 95 L HA 0.342 4.682 4.340 -0.000 0.000 0.238 95 L C 0.136 177.054 176.870 0.081 0.000 1.143 95 L CA -0.000 54.771 54.840 -0.115 0.000 0.937 95 L CB 0.132 42.154 42.059 -0.063 0.000 1.225 95 L HN 0.558 nan 8.230 nan 0.000 0.507 96 Q N 0.187 119.989 119.800 0.004 0.000 3.484 96 Q HA 0.211 4.551 4.340 -0.000 0.000 0.255 96 Q C -1.915 174.072 176.000 -0.023 0.000 0.909 96 Q CA -1.360 54.444 55.803 0.001 0.000 0.774 96 Q CB 1.212 29.903 28.738 -0.079 0.000 1.431 96 Q HN 0.010 nan 8.270 nan 0.000 0.423 97 P HA -0.168 nan 4.420 nan 0.000 0.218 97 P C 0.208 177.518 177.300 0.016 0.000 1.146 97 P CA 1.202 64.325 63.100 0.040 0.000 0.813 97 P CB 0.524 32.285 31.700 0.102 0.000 0.778 98 D N -1.252 119.154 120.400 0.010 0.000 2.349 98 D HA 0.027 4.667 4.640 -0.000 0.000 0.215 98 D C 1.684 177.985 176.300 0.002 0.000 1.016 98 D CA 0.373 54.378 54.000 0.009 0.000 0.870 98 D CB 0.231 41.037 40.800 0.010 0.000 0.917 98 D HN 0.228 nan 8.370 nan 0.000 0.524 99 L N -0.618 120.581 121.223 -0.041 0.000 2.713 99 L HA 0.322 4.661 4.340 -0.000 0.000 0.223 99 L C -0.068 176.685 176.870 -0.195 0.000 1.040 99 L CA 0.400 55.202 54.840 -0.064 0.000 0.894 99 L CB 0.740 42.747 42.059 -0.087 0.000 1.361 99 L HN -0.271 nan 8.230 nan 0.000 0.490 100 I N 1.396 121.761 120.570 -0.341 0.000 2.339 100 I HA 0.314 4.484 4.170 -0.000 0.000 0.290 100 I C -0.452 175.582 176.117 -0.138 0.000 0.994 100 I CA -0.347 60.679 61.300 -0.457 0.000 1.191 100 I CB 1.263 38.886 38.000 -0.629 0.000 1.343 100 I HN 0.090 nan 8.210 nan 0.000 0.458 101 K N 4.797 125.184 120.400 -0.021 0.000 2.378 101 K HA 0.626 4.946 4.320 -0.000 0.000 0.244 101 K C -0.648 175.978 176.600 0.044 0.000 1.039 101 K CA -1.245 55.056 56.287 0.024 0.000 0.863 101 K CB 1.346 33.874 32.500 0.046 0.000 1.326 101 K HN 0.336 nan 8.250 nan 0.000 0.460 102 R N 0.221 120.746 120.500 0.043 0.000 2.537 102 R HA 0.054 4.394 4.340 -0.000 0.000 0.281 102 R C 0.949 177.271 176.300 0.037 0.000 0.988 102 R CA 1.845 57.967 56.100 0.036 0.000 1.077 102 R CB -0.233 30.080 30.300 0.022 0.000 0.932 102 R HN 0.969 nan 8.270 nan 0.000 0.409 103 G N 1.803 110.624 108.800 0.035 0.000 2.254 103 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.225 103 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.225 103 G C -0.191 174.740 174.900 0.051 0.000 1.003 103 G CA -0.112 45.006 45.100 0.031 0.000 0.622 103 G HN 0.606 nan 8.290 nan 0.000 0.507 104 D N 0.890 121.347 120.400 0.095 0.000 2.399 104 D HA 0.464 5.104 4.640 -0.000 0.000 0.241 104 D C 0.841 177.230 176.300 0.149 0.000 1.133 104 D CA 0.414 54.515 54.000 0.170 0.000 0.890 104 D CB 1.007 42.009 40.800 0.337 0.000 1.201 104 D HN 0.396 nan 8.370 nan 0.000 0.432 105 I N 0.847 121.507 120.570 0.150 0.000 2.460 105 I HA 0.270 4.440 4.170 -0.000 0.000 0.298 105 I C -0.163 176.056 176.117 0.171 0.000 0.989 105 I CA -0.695 60.669 61.300 0.107 0.000 1.173 105 I CB 1.976 39.995 38.000 0.032 0.000 1.338 105 I HN 0.203 nan 8.210 nan 0.000 0.456 106 C N 7.405 126.785 119.300 0.134 0.000 2.431 106 C HA 0.576 5.035 4.460 -0.000 0.000 0.321 106 C C -0.408 174.638 174.990 0.093 0.000 1.202 106 C CA -0.477 58.632 59.018 0.152 0.000 1.398 106 C CB 0.362 28.189 27.740 0.144 0.000 2.047 106 C HN 0.655 nan 8.230 nan 0.000 0.465 107 I N 5.785 126.404 120.570 0.083 0.000 2.312 107 I HA 0.325 4.495 4.170 -0.000 0.000 0.290 107 I C 0.077 176.303 176.117 0.182 0.000 1.008 107 I CA -0.081 61.261 61.300 0.069 0.000 1.226 107 I CB 0.756 38.720 38.000 -0.059 0.000 1.371 107 I HN 0.572 nan 8.210 nan 0.000 0.468 108 C N 5.302 124.703 119.300 0.169 0.000 2.365 108 C HA 0.249 4.708 4.460 -0.000 0.000 0.351 108 C C 1.580 176.661 174.990 0.152 0.000 1.240 108 C CA -0.653 58.454 59.018 0.149 0.000 2.062 108 C CB 0.731 28.516 27.740 0.076 0.000 2.387 108 C HN 0.822 nan 8.230 nan 0.000 0.537 109 N N 0.953 119.643 118.700 -0.016 0.000 2.227 109 N HA 0.264 5.004 4.740 -0.000 0.000 0.196 109 N C -0.161 175.338 175.510 -0.019 0.000 1.142 109 N CA 0.218 53.159 53.050 -0.182 0.000 0.887 109 N CB 0.681 38.683 38.487 -0.808 0.000 1.022 109 N HN 0.754 nan 8.380 nan 0.000 0.500 110 A N -0.284 122.525 122.820 -0.019 0.000 2.586 110 A HA 0.838 5.158 4.320 -0.000 0.000 0.290 110 A C -1.800 175.766 177.584 -0.030 0.000 1.086 110 A CA -0.198 51.830 52.037 -0.015 0.000 0.665 110 A CB 1.112 20.100 19.000 -0.019 0.000 1.279 110 A HN 0.457 nan 8.150 nan 0.000 0.423 111 A N -0.563 122.231 122.820 -0.043 0.000 2.606 111 A HA 0.691 5.011 4.320 -0.000 0.000 0.293 111 A C -1.164 176.365 177.584 -0.092 0.000 1.082 111 A CA -0.389 51.610 52.037 -0.063 0.000 0.685 111 A CB 0.884 19.862 19.000 -0.037 0.000 1.284 111 A HN 1.673 nan 8.150 nan 0.000 0.408 112 V N 1.561 121.380 119.914 -0.158 0.000 2.488 112 V HA 0.230 4.350 4.120 -0.000 0.000 0.277 112 V C 0.729 176.771 176.094 -0.086 0.000 1.046 112 V CA -0.071 62.102 62.300 -0.212 0.000 0.986 112 V CB 0.838 32.336 31.823 -0.542 0.000 0.989 112 V HN 0.788 nan 8.190 nan 0.000 0.475 113 R N 3.141 123.639 120.500 -0.005 0.000 4.496 113 R HA 0.128 4.468 4.340 -0.000 0.000 0.211 113 R C 0.513 176.937 176.300 0.206 0.000 1.738 113 R CA -0.010 56.141 56.100 0.084 0.000 1.528 113 R CB -0.102 30.219 30.300 0.035 0.000 1.414 113 R HN 0.707 nan 8.270 nan 0.000 0.812 114 E N 2.452 122.721 120.200 0.115 0.000 2.368 114 E HA -0.038 4.312 4.350 -0.000 0.000 0.283 114 E C -0.410 176.256 176.600 0.110 0.000 1.476 114 E CA -0.252 56.224 56.400 0.125 0.000 1.786 114 E CB 0.018 29.786 29.700 0.112 0.000 1.518 114 E HN 0.415 nan 8.360 nan 0.000 0.456 115 D N -0.732 119.762 120.400 0.156 0.000 2.784 115 D HA 0.209 4.849 4.640 -0.000 0.000 0.256 115 D C 0.688 177.078 176.300 0.149 0.000 1.129 115 D CA -0.645 53.432 54.000 0.127 0.000 1.102 115 D CB 0.716 41.588 40.800 0.121 0.000 1.330 115 D HN 0.061 nan 8.370 nan 0.000 0.626 116 R N -0.873 119.709 120.500 0.137 0.000 2.551 116 R HA 0.213 4.553 4.340 -0.000 0.000 0.202 116 R C 1.826 178.219 176.300 0.154 0.000 0.861 116 R CA 0.670 56.845 56.100 0.125 0.000 1.018 116 R CB -0.716 29.611 30.300 0.045 0.000 1.435 116 R HN 0.241 nan 8.270 nan 0.000 0.659 117 V N 1.204 121.178 119.914 0.101 0.000 2.332 117 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 117 V C 1.866 177.995 176.094 0.058 0.000 1.055 117 V CA 2.765 65.105 62.300 0.066 0.000 1.038 117 V CB -0.420 31.428 31.823 0.042 0.000 0.651 117 V HN 0.649 nan 8.190 nan 0.000 0.450 118 S N -0.839 114.897 115.700 0.061 0.000 2.382 118 S HA -0.294 4.176 4.470 -0.000 0.000 0.228 118 S C 1.792 176.334 174.600 -0.096 0.000 1.027 118 S CA 1.926 60.107 58.200 -0.032 0.000 0.991 118 S CB -0.880 62.278 63.200 -0.070 0.000 0.823 118 S HN 0.811 nan 8.310 nan 0.000 0.469 119 H N 1.256 120.330 119.070 0.006 0.000 2.462 119 H HA 0.281 4.837 4.556 -0.000 0.000 0.292 119 H C 1.755 177.063 175.328 -0.034 0.000 1.049 119 H CA 1.322 57.369 56.048 -0.001 0.000 1.334 119 H CB -0.264 29.512 29.762 0.023 0.000 1.404 119 H HN 0.329 nan 8.280 nan 0.000 0.544 120 L N -0.445 120.825 121.223 0.078 0.000 2.478 120 L HA -0.056 4.284 4.340 -0.000 0.000 0.223 120 L C 1.070 177.915 176.870 -0.041 0.000 1.140 120 L CA 0.121 54.972 54.840 0.019 0.000 0.842 120 L CB 0.115 42.188 42.059 0.024 0.000 0.953 120 L HN 0.244 nan 8.230 nan 0.000 0.452 121 L N -1.041 120.142 121.223 -0.068 0.000 2.388 121 L HA 0.317 4.657 4.340 -0.000 0.000 0.209 121 L C 0.143 176.885 176.870 -0.214 0.000 1.061 121 L CA 0.839 55.609 54.840 -0.118 0.000 0.834 121 L CB 0.485 42.487 42.059 -0.094 0.000 1.029 121 L HN 0.034 nan 8.230 nan 0.000 0.473 122 I N -2.211 118.211 120.570 -0.247 0.000 2.842 122 I HA 0.268 4.438 4.170 -0.000 0.000 0.297 122 I C -0.538 175.420 176.117 -0.266 0.000 1.380 122 I CA -0.687 60.389 61.300 -0.373 0.000 1.018 122 I CB 1.268 38.973 38.000 -0.492 0.000 1.311 122 I HN 0.056 nan 8.210 nan 0.000 0.439 123 H N 4.645 123.682 119.070 -0.056 0.000 3.073 123 H HA 0.040 4.596 4.556 -0.000 0.000 0.340 123 H C 1.206 176.560 175.328 0.043 0.000 1.054 123 H CA 1.072 57.136 56.048 0.026 0.000 1.372 123 H CB 0.352 30.140 29.762 0.042 0.000 1.314 123 H HN 0.878 nan 8.280 nan 0.000 0.603 124 G N 2.292 111.236 108.800 0.241 0.000 2.462 124 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.220 124 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.220 124 G C 1.119 176.112 174.900 0.155 0.000 1.121 124 G CA 0.597 45.811 45.100 0.190 0.000 0.758 124 G HN 0.552 nan 8.290 nan 0.000 0.559 125 D N -0.371 120.132 120.400 0.173 0.000 2.263 125 D HA -0.038 4.602 4.640 -0.000 0.000 0.208 125 D C 0.723 177.104 176.300 0.135 0.000 0.971 125 D CA 0.017 54.095 54.000 0.129 0.000 0.867 125 D CB -0.157 40.706 40.800 0.105 0.000 0.929 125 D HN 0.259 nan 8.370 nan 0.000 0.492 126 F N 2.723 122.681 119.950 0.015 0.000 2.572 126 F HA 0.129 4.656 4.527 -0.000 0.000 0.370 126 F C -1.733 174.043 175.800 -0.040 0.000 1.103 126 F CA -1.864 56.127 58.000 -0.014 0.000 1.286 126 F CB 0.463 39.447 39.000 -0.025 0.000 1.105 126 F HN -0.146 nan 8.300 nan 0.000 0.583 127 P HA 0.247 nan 4.420 nan 0.000 0.278 127 P C -1.692 175.513 177.300 -0.159 0.000 1.238 127 P CA -0.542 62.411 63.100 -0.245 0.000 0.794 127 P CB 1.353 32.867 31.700 -0.311 0.000 0.955 128 A N 3.073 125.851 122.820 -0.070 0.000 2.366 128 A HA 0.507 4.826 4.320 -0.000 0.000 0.322 128 A C -0.418 177.134 177.584 -0.054 0.000 1.397 128 A CA -0.548 51.472 52.037 -0.029 0.000 0.984 128 A CB -0.108 18.881 19.000 -0.019 0.000 1.149 128 A HN 0.460 nan 8.150 nan 0.000 0.540 129 V N 2.898 122.774 119.914 -0.064 0.000 2.841 129 V HA 0.814 4.934 4.120 -0.000 0.000 0.310 129 V C 0.486 176.562 176.094 -0.031 0.000 1.090 129 V CA 0.242 62.509 62.300 -0.055 0.000 0.930 129 V CB 2.020 33.766 31.823 -0.129 0.000 1.014 129 V HN 1.129 nan 8.190 nan 0.000 0.425 130 G N 2.870 111.694 108.800 0.039 0.000 2.547 130 G HA2 0.304 4.264 3.960 -0.000 0.000 0.291 130 G HA3 0.304 4.264 3.960 -0.000 0.000 0.291 130 G C -0.466 174.493 174.900 0.099 0.000 1.211 130 G CA -0.382 44.757 45.100 0.066 0.000 0.950 130 G HN 0.826 nan 8.290 nan 0.000 0.504 131 D N -0.203 120.260 120.400 0.105 0.000 2.348 131 D HA 0.054 4.694 4.640 -0.000 0.000 0.253 131 D C 0.659 177.159 176.300 0.334 0.000 1.161 131 D CA -0.218 53.850 54.000 0.115 0.000 0.876 131 D CB 0.518 41.367 40.800 0.081 0.000 1.160 131 D HN 0.305 nan 8.370 nan 0.000 0.459 132 F N 2.044 122.009 119.950 0.024 0.000 2.407 132 F HA -0.135 4.392 4.527 -0.000 0.000 0.299 132 F C 1.665 177.547 175.800 0.137 0.000 1.097 132 F CA 0.013 58.059 58.000 0.078 0.000 1.422 132 F CB 0.355 39.365 39.000 0.017 0.000 1.067 132 F HN 0.362 nan 8.300 nan 0.000 0.539 133 D N 0.096 120.655 120.400 0.264 0.000 2.123 133 D HA -0.141 4.499 4.640 -0.000 0.000 0.200 133 D C 2.245 178.628 176.300 0.138 0.000 0.976 133 D CA 0.879 54.977 54.000 0.163 0.000 0.831 133 D CB -0.263 40.604 40.800 0.111 0.000 0.974 133 D HN -0.034 nan 8.370 nan 0.000 0.469 134 V N 0.449 120.452 119.914 0.149 0.000 2.343 134 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 134 V C 2.006 178.169 176.094 0.114 0.000 1.051 134 V CA 1.453 63.818 62.300 0.107 0.000 1.036 134 V CB -0.636 31.245 31.823 0.096 0.000 0.654 134 V HN 0.262 nan 8.190 nan 0.000 0.451 135 Y N 1.584 121.908 120.300 0.041 0.000 2.128 135 Y HA -0.297 4.253 4.550 -0.000 0.000 0.284 135 Y C 2.360 178.236 175.900 -0.039 0.000 1.154 135 Y CA 2.285 60.378 58.100 -0.012 0.000 1.149 135 Y CB -0.474 37.953 38.460 -0.055 0.000 0.976 135 Y HN 0.398 nan 8.280 nan 0.000 0.505 136 D N -1.026 119.380 120.400 0.010 0.000 2.117 136 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 136 D C 2.005 178.239 176.300 -0.110 0.000 0.987 136 D CA 2.112 56.057 54.000 -0.091 0.000 0.829 136 D CB -0.296 40.527 40.800 0.038 0.000 0.961 136 D HN 0.416 nan 8.370 nan 0.000 0.460 137 T N 0.240 114.767 114.554 -0.046 0.000 2.720 137 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 137 T C 2.072 176.724 174.700 -0.080 0.000 1.037 137 T CA 0.892 62.966 62.100 -0.043 0.000 1.144 137 T CB -0.305 68.556 68.868 -0.012 0.000 0.864 137 T HN 0.167 nan 8.240 nan 0.000 0.444 138 L N 0.974 122.129 121.223 -0.114 0.000 2.056 138 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 138 L C 2.635 179.404 176.870 -0.168 0.000 1.078 138 L CA 0.987 55.749 54.840 -0.131 0.000 0.749 138 L CB -0.499 41.480 42.059 -0.133 0.000 0.901 138 L HN 0.234 nan 8.230 nan 0.000 0.433 139 N N 0.115 118.659 118.700 -0.260 0.000 2.188 139 N HA -0.146 4.594 4.740 -0.000 0.000 0.184 139 N C 1.756 177.175 175.510 -0.151 0.000 1.018 139 N CA 1.107 54.008 53.050 -0.247 0.000 0.858 139 N CB -0.045 38.228 38.487 -0.356 0.000 0.989 139 N HN 0.369 nan 8.380 nan 0.000 0.426 140 K N 0.484 120.810 120.400 -0.123 0.000 2.026 140 K HA -0.012 4.308 4.320 -0.000 0.000 0.208 140 K C 2.275 178.841 176.600 -0.057 0.000 1.048 140 K CA 1.009 57.250 56.287 -0.077 0.000 0.929 140 K CB -0.176 32.291 32.500 -0.056 0.000 0.713 140 K HN 0.161 nan 8.250 nan 0.000 0.439 141 C N 0.758 120.026 119.300 -0.053 0.000 2.413 141 C HA -0.113 4.346 4.460 -0.000 0.000 0.277 141 C C 2.921 177.890 174.990 -0.035 0.000 1.265 141 C CA 0.851 59.851 59.018 -0.029 0.000 1.752 141 C CB -0.971 26.756 27.740 -0.021 0.000 1.998 141 C HN 0.549 nan 8.230 nan 0.000 0.489 142 A N 0.103 122.886 122.820 -0.060 0.000 1.877 142 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 142 A C 2.077 179.626 177.584 -0.059 0.000 1.186 142 A CA 1.714 53.713 52.037 -0.063 0.000 0.620 142 A CB -0.621 18.325 19.000 -0.090 0.000 0.822 142 A HN 0.749 nan 8.150 nan 0.000 0.443 143 Q N -0.357 119.404 119.800 -0.064 0.000 2.002 143 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 143 Q C 1.948 177.926 176.000 -0.037 0.000 0.988 143 Q CA 1.776 57.546 55.803 -0.055 0.000 0.843 143 Q CB -0.353 28.351 28.738 -0.056 0.000 0.908 143 Q HN 0.770 nan 8.270 nan 0.000 0.420 144 E N 0.435 120.618 120.200 -0.028 0.000 2.273 144 E HA -0.186 4.164 4.350 -0.000 0.000 0.198 144 E C 1.630 178.226 176.600 -0.007 0.000 1.002 144 E CA 0.788 57.179 56.400 -0.014 0.000 0.828 144 E CB -0.094 29.602 29.700 -0.007 0.000 0.747 144 E HN 0.363 nan 8.360 nan 0.000 0.491 145 L N 0.333 121.551 121.223 -0.009 0.000 2.607 145 L HA 0.097 4.437 4.340 -0.000 0.000 0.228 145 L C 0.010 176.873 176.870 -0.011 0.000 1.123 145 L CA -0.224 54.617 54.840 0.000 0.000 0.890 145 L CB 0.012 42.075 42.059 0.008 0.000 1.103 145 L HN 0.058 nan 8.230 nan 0.000 0.468 146 N N 0.254 118.939 118.700 -0.025 0.000 2.758 146 N HA -0.137 4.602 4.740 -0.000 0.000 0.248 146 N C -0.663 174.817 175.510 -0.050 0.000 1.076 146 N CA 0.399 53.428 53.050 -0.035 0.000 0.696 146 N CB -1.445 37.028 38.487 -0.023 0.000 0.979 146 N HN 0.021 nan 8.380 nan 0.000 0.550 147 V N 1.895 121.774 119.914 -0.059 0.000 2.311 147 V HA 0.311 4.431 4.120 -0.000 0.000 0.275 147 V C -1.542 174.490 176.094 -0.103 0.000 1.022 147 V CA -1.249 61.005 62.300 -0.077 0.000 0.830 147 V CB 1.623 33.410 31.823 -0.062 0.000 1.012 147 V HN 0.038 nan 8.190 nan 0.000 0.452 148 P HA 0.276 nan 4.420 nan 0.000 0.268 148 P C -0.661 176.504 177.300 -0.225 0.000 1.204 148 P CA 0.250 63.240 63.100 -0.183 0.000 0.768 148 P CB 1.605 33.188 31.700 -0.194 0.000 0.842 149 V N 0.038 119.786 119.914 -0.275 0.000 3.159 149 V HA 0.632 4.752 4.120 -0.000 0.000 0.308 149 V C -0.830 175.052 176.094 -0.354 0.000 1.190 149 V CA -1.095 61.054 62.300 -0.252 0.000 1.037 149 V CB 1.729 33.482 31.823 -0.117 0.000 1.060 149 V HN 0.253 nan 8.190 nan 0.000 0.437 150 F N 1.094 121.034 119.950 -0.017 0.000 2.440 150 F HA 0.672 5.199 4.527 -0.000 0.000 0.328 150 F C 0.669 176.473 175.800 0.006 0.000 1.070 150 F CA -0.430 57.569 58.000 -0.003 0.000 1.011 150 F CB 1.762 40.766 39.000 0.005 0.000 1.226 150 F HN 0.572 nan 8.300 nan 0.000 0.491 151 N N 0.107 118.946 118.700 0.232 0.000 2.262 151 N HA 0.755 5.495 4.740 -0.000 0.000 0.295 151 N C -0.396 175.206 175.510 0.154 0.000 1.161 151 N CA -0.430 52.730 53.050 0.182 0.000 0.767 151 N CB 2.242 40.836 38.487 0.178 0.000 1.499 151 N HN 0.857 nan 8.380 nan 0.000 0.476 152 G N -0.013 108.860 108.800 0.123 0.000 2.345 152 G HA2 0.189 4.149 3.960 -0.000 0.000 0.285 152 G HA3 0.189 4.149 3.960 -0.000 0.000 0.285 152 G C -1.646 173.267 174.900 0.022 0.000 1.297 152 G CA -0.819 44.314 45.100 0.055 0.000 0.875 152 G HN 0.388 nan 8.290 nan 0.000 0.506 153 I N 1.073 121.642 120.570 -0.001 0.000 2.428 153 I HA 0.541 4.711 4.170 -0.000 0.000 0.296 153 I C 0.557 176.657 176.117 -0.029 0.000 0.985 153 I CA -0.540 60.746 61.300 -0.024 0.000 1.260 153 I CB 1.814 39.789 38.000 -0.042 0.000 1.389 153 I HN 0.443 nan 8.210 nan 0.000 0.484 154 S N 4.910 120.588 115.700 -0.036 0.000 2.472 154 S HA 0.524 4.994 4.470 -0.000 0.000 0.303 154 S C -0.685 173.864 174.600 -0.085 0.000 1.099 154 S CA -0.624 57.552 58.200 -0.039 0.000 1.077 154 S CB 1.413 64.608 63.200 -0.007 0.000 1.031 154 S HN 0.303 nan 8.310 nan 0.000 0.487 155 V N 4.821 124.676 119.914 -0.099 0.000 2.385 155 V HA 0.327 4.447 4.120 -0.000 0.000 0.269 155 V C 0.099 176.154 176.094 -0.065 0.000 1.043 155 V CA -0.295 61.914 62.300 -0.152 0.000 0.906 155 V CB 1.064 32.807 31.823 -0.133 0.000 0.995 155 V HN 0.929 nan 8.190 nan 0.000 0.467 156 S N 4.017 119.687 115.700 -0.051 0.000 2.464 156 S HA 0.327 4.797 4.470 -0.000 0.000 0.313 156 S C 0.120 174.736 174.600 0.026 0.000 1.078 156 S CA -0.139 58.064 58.200 0.004 0.000 1.096 156 S CB 0.827 64.037 63.200 0.016 0.000 1.032 156 S HN 0.774 nan 8.310 nan 0.000 0.498 157 S N 1.782 117.508 115.700 0.042 0.000 2.472 157 S HA 0.315 4.785 4.470 -0.000 0.000 0.303 157 S C 0.257 174.900 174.600 0.073 0.000 1.099 157 S CA -0.755 57.482 58.200 0.061 0.000 1.077 157 S CB 0.942 64.179 63.200 0.061 0.000 1.031 157 S HN 0.500 nan 8.310 nan 0.000 0.487 158 D N 2.666 123.109 120.400 0.072 0.000 2.363 158 D HA 0.064 4.704 4.640 -0.000 0.000 0.220 158 D C 0.332 176.685 176.300 0.088 0.000 0.994 158 D CA 0.725 54.768 54.000 0.072 0.000 0.890 158 D CB 0.000 40.836 40.800 0.059 0.000 0.906 158 D HN 0.531 nan 8.370 nan 0.000 0.530 159 M N 0.381 120.035 119.600 0.089 0.000 2.061 159 M HA 0.141 4.621 4.480 -0.000 0.000 0.346 159 M C -0.145 176.224 176.300 0.114 0.000 1.112 159 M CA -0.562 54.800 55.300 0.103 0.000 1.021 159 M CB 1.041 33.685 32.600 0.073 0.000 1.530 159 M HN -0.090 nan 8.290 nan 0.000 0.437 160 Y N 5.056 125.356 120.300 -0.001 0.000 2.301 160 Y HA 0.200 4.750 4.550 -0.000 0.000 0.295 160 Y C -0.694 175.170 175.900 -0.060 0.000 1.126 160 Y CA 1.051 59.106 58.100 -0.076 0.000 1.154 160 Y CB 0.469 38.792 38.460 -0.229 0.000 1.075 160 Y HN 0.594 nan 8.280 nan 0.000 0.534 161 Y N 3.765 124.208 120.300 0.237 0.000 2.504 161 Y HA 0.340 4.890 4.550 -0.000 0.000 0.339 161 Y C -2.010 173.942 175.900 0.086 0.000 0.974 161 Y CA -2.852 55.343 58.100 0.157 0.000 1.232 161 Y CB 0.240 38.806 38.460 0.177 0.000 1.108 161 Y HN 0.075 nan 8.280 nan 0.000 0.509 162 P HA 0.174 nan 4.420 nan 0.000 0.277 162 P C -0.855 176.503 177.300 0.096 0.000 1.240 162 P CA -0.312 62.844 63.100 0.095 0.000 0.798 162 P CB 1.738 33.453 31.700 0.025 0.000 0.979 163 N N 0.340 119.079 118.700 0.065 0.000 2.681 163 N HA 0.230 4.970 4.740 -0.000 0.000 0.311 163 N C 0.492 176.022 175.510 0.033 0.000 1.303 163 N CA -0.695 52.385 53.050 0.049 0.000 0.926 163 N CB 0.855 39.366 38.487 0.040 0.000 1.136 163 N HN 0.219 nan 8.380 nan 0.000 0.592 164 K N 0.260 120.674 120.400 0.023 0.000 2.455 164 K HA 0.327 4.647 4.320 -0.000 0.000 0.206 164 K C 0.333 176.938 176.600 0.008 0.000 1.027 164 K CA 0.046 56.342 56.287 0.014 0.000 1.113 164 K CB 0.357 32.865 32.500 0.013 0.000 0.850 164 K HN 0.446 nan 8.250 nan 0.000 0.503 165 I N 0.305 120.880 120.570 0.009 0.000 2.681 165 I HA 0.037 4.207 4.170 -0.000 0.000 0.247 165 I C 0.516 176.634 176.117 0.001 0.000 1.091 165 I CA 0.192 61.495 61.300 0.005 0.000 1.442 165 I CB 0.319 38.323 38.000 0.007 0.000 1.219 165 I HN -0.015 nan 8.210 nan 0.000 0.451 166 I N 3.938 124.511 120.570 0.004 0.000 2.315 166 I HA 0.242 4.412 4.170 -0.000 0.000 0.291 166 I C -1.935 174.180 176.117 -0.003 0.000 1.006 166 I CA -2.522 58.778 61.300 -0.000 0.000 1.265 166 I CB -0.113 37.889 38.000 0.004 0.000 1.387 166 I HN 0.033 nan 8.210 nan 0.000 0.475 167 P HA 0.067 nan 4.420 nan 0.000 0.269 167 P C -0.129 177.160 177.300 -0.018 0.000 1.209 167 P CA -0.174 62.915 63.100 -0.018 0.000 0.776 167 P CB 0.971 32.653 31.700 -0.030 0.000 0.876 168 S N 1.975 117.667 115.700 -0.014 0.000 2.601 168 S HA 0.175 4.645 4.470 -0.000 0.000 0.271 168 S C 0.988 175.571 174.600 -0.028 0.000 1.305 168 S CA -0.555 57.640 58.200 -0.008 0.000 1.022 168 S CB 0.446 63.644 63.200 -0.003 0.000 0.940 168 S HN 0.383 nan 8.310 nan 0.000 0.525 169 R N 2.443 122.922 120.500 -0.034 0.000 2.334 169 R HA 0.280 4.620 4.340 -0.000 0.000 0.216 169 R C 1.572 177.797 176.300 -0.124 0.000 0.905 169 R CA 0.028 56.029 56.100 -0.164 0.000 1.064 169 R CB -0.241 29.897 30.300 -0.269 0.000 1.046 169 R HN 0.639 nan 8.270 nan 0.000 0.508 170 L N 0.766 122.029 121.223 0.068 0.000 2.042 170 L HA -0.249 4.090 4.340 -0.000 0.000 0.210 170 L C 2.514 179.560 176.870 0.293 0.000 1.076 170 L CA 1.732 56.682 54.840 0.185 0.000 0.749 170 L CB -0.403 41.704 42.059 0.080 0.000 0.893 170 L HN 0.309 nan 8.230 nan 0.000 0.432 171 E N 0.231 120.568 120.200 0.227 0.000 2.077 171 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 171 E C 1.690 178.289 176.600 -0.003 0.000 0.989 171 E CA 1.490 57.931 56.400 0.069 0.000 0.800 171 E CB 0.099 29.712 29.700 -0.145 0.000 0.746 171 E HN 0.390 nan 8.360 nan 0.000 0.452 172 D N -0.105 120.233 120.400 -0.104 0.000 2.104 172 D HA -0.197 4.443 4.640 -0.000 0.000 0.194 172 D C 1.767 178.012 176.300 -0.092 0.000 0.994 172 D CA 1.327 55.221 54.000 -0.178 0.000 0.830 172 D CB -0.542 40.034 40.800 -0.373 0.000 0.959 172 D HN 0.431 nan 8.370 nan 0.000 0.452 173 Y N 0.503 120.829 120.300 0.044 0.000 2.293 173 Y HA -0.155 4.395 4.550 -0.000 0.000 0.291 173 Y C 2.800 178.729 175.900 0.048 0.000 1.137 173 Y CA 0.768 58.891 58.100 0.038 0.000 1.202 173 Y CB -0.033 38.445 38.460 0.030 0.000 0.990 173 Y HN -0.074 nan 8.280 nan 0.000 0.537 174 S N 0.512 116.350 115.700 0.229 0.000 2.355 174 S HA -0.181 4.289 4.470 -0.000 0.000 0.222 174 S C 1.878 176.539 174.600 0.102 0.000 1.031 174 S CA 1.328 59.638 58.200 0.184 0.000 0.993 174 S CB -0.137 63.229 63.200 0.278 0.000 0.859 174 S HN 0.383 nan 8.310 nan 0.000 0.453 175 K N 0.861 121.298 120.400 0.063 0.000 2.147 175 K HA 0.064 4.383 4.320 -0.000 0.000 0.205 175 K C 2.006 178.632 176.600 0.044 0.000 1.049 175 K CA 1.080 57.383 56.287 0.026 0.000 0.936 175 K CB -0.271 32.224 32.500 -0.009 0.000 0.722 175 K HN 0.432 nan 8.250 nan 0.000 0.446 176 A N 1.282 124.151 122.820 0.080 0.000 2.235 176 A HA -0.038 4.282 4.320 -0.000 0.000 0.208 176 A C 0.037 177.669 177.584 0.080 0.000 1.172 176 A CA 0.219 52.312 52.037 0.093 0.000 0.786 176 A CB -0.167 18.935 19.000 0.169 0.000 0.804 176 A HN 0.400 nan 8.150 nan 0.000 0.479 177 N N -2.395 116.348 118.700 0.071 0.000 2.882 177 N HA -0.145 4.595 4.740 -0.000 0.000 0.249 177 N C 0.184 175.719 175.510 0.042 0.000 1.079 177 N CA 0.866 53.945 53.050 0.049 0.000 0.800 177 N CB -1.861 36.647 38.487 0.035 0.000 1.124 177 N HN 0.762 nan 8.380 nan 0.000 0.557 178 A N 0.011 122.867 122.820 0.061 0.000 2.425 178 A HA 0.691 5.011 4.320 -0.000 0.000 0.249 178 A C 1.391 178.982 177.584 0.010 0.000 1.084 178 A CA 0.591 52.642 52.037 0.023 0.000 0.781 178 A CB 0.598 19.609 19.000 0.017 0.000 1.019 178 A HN 0.373 nan 8.150 nan 0.000 0.490 179 A N 2.087 124.900 122.820 -0.013 0.000 1.887 179 A HA 0.408 4.728 4.320 -0.000 0.000 0.212 179 A C 1.048 178.595 177.584 -0.062 0.000 1.198 179 A CA 1.718 53.730 52.037 -0.041 0.000 0.628 179 A CB -0.727 18.254 19.000 -0.032 0.000 0.847 179 A HN 1.957 nan 8.150 nan 0.000 0.449 180 V N -4.258 115.628 119.914 -0.046 0.000 3.156 180 V HA 0.833 4.953 4.120 -0.000 0.000 0.310 180 V C -0.633 175.430 176.094 -0.052 0.000 1.234 180 V CA -0.642 61.626 62.300 -0.054 0.000 1.065 180 V CB 1.325 33.134 31.823 -0.024 0.000 1.088 180 V HN 0.567 nan 8.190 nan 0.000 0.451 181 V N 1.611 121.495 119.914 -0.051 0.000 2.686 181 V HA 0.913 5.033 4.120 -0.000 0.000 0.306 181 V C -0.709 175.395 176.094 0.018 0.000 1.065 181 V CA 0.396 62.673 62.300 -0.039 0.000 0.894 181 V CB 1.619 33.386 31.823 -0.095 0.000 1.004 181 V HN 1.430 nan 8.190 nan 0.000 0.424 182 E N 5.796 126.019 120.200 0.040 0.000 2.334 182 E HA 0.587 4.937 4.350 -0.000 0.000 0.200 182 E C -0.380 176.269 176.600 0.082 0.000 0.855 182 E CA -0.593 55.858 56.400 0.085 0.000 0.882 182 E CB 1.132 30.886 29.700 0.090 0.000 1.993 182 E HN 0.428 nan 8.360 nan 0.000 0.412 183 M N -0.738 118.915 119.600 0.088 0.000 2.327 183 M HA 0.366 4.846 4.480 -0.000 0.000 0.365 183 M C -0.186 176.144 176.300 0.050 0.000 0.992 183 M CA 0.215 55.558 55.300 0.073 0.000 0.985 183 M CB 0.799 33.446 32.600 0.079 0.000 1.673 183 M HN 0.432 nan 8.290 nan 0.000 0.586 184 E N -0.134 120.096 120.200 0.052 0.000 2.535 184 E HA 0.143 4.493 4.350 -0.000 0.000 0.216 184 E C 1.332 177.984 176.600 0.086 0.000 0.845 184 E CA -0.085 56.335 56.400 0.034 0.000 1.306 184 E CB 0.363 29.999 29.700 -0.106 0.000 1.291 184 E HN 0.101 nan 8.360 nan 0.000 0.635 185 L N 1.606 122.867 121.223 0.062 0.000 1.990 185 L HA -0.166 4.174 4.340 -0.000 0.000 0.213 185 L C 2.143 179.026 176.870 0.021 0.000 1.072 185 L CA 2.392 57.254 54.840 0.037 0.000 0.755 185 L CB -0.834 41.243 42.059 0.031 0.000 0.889 185 L HN 0.190 nan 8.230 nan 0.000 0.432 186 A N -2.011 120.824 122.820 0.024 0.000 1.908 186 A HA -0.243 4.076 4.320 -0.000 0.000 0.218 186 A C 2.265 179.870 177.584 0.035 0.000 1.181 186 A CA 2.445 54.493 52.037 0.017 0.000 0.627 186 A CB -1.217 17.791 19.000 0.013 0.000 0.818 186 A HN 0.538 nan 8.150 nan 0.000 0.445 187 T N 0.018 114.616 114.554 0.074 0.000 2.746 187 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 187 T C 1.840 176.618 174.700 0.130 0.000 1.039 187 T CA 1.490 63.660 62.100 0.116 0.000 1.142 187 T CB -0.385 68.575 68.868 0.153 0.000 0.866 187 T HN 0.364 nan 8.240 nan 0.000 0.444 188 L N 1.007 122.277 121.223 0.078 0.000 2.017 188 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 188 L C 2.317 179.084 176.870 -0.172 0.000 1.073 188 L CA 1.799 56.469 54.840 -0.284 0.000 0.745 188 L CB -0.689 41.026 42.059 -0.574 0.000 0.894 188 L HN 0.245 nan 8.230 nan 0.000 0.432 189 M N -1.630 117.919 119.600 -0.085 0.000 2.080 189 M HA -0.228 4.252 4.480 -0.000 0.000 0.260 189 M C 2.118 178.417 176.300 -0.002 0.000 1.068 189 M CA 1.968 57.242 55.300 -0.045 0.000 1.109 189 M CB -0.629 31.959 32.600 -0.021 0.000 1.342 189 M HN 0.191 nan 8.290 nan 0.000 0.405 190 V N 0.608 120.539 119.914 0.027 0.000 2.358 190 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 190 V C 2.232 178.344 176.094 0.030 0.000 1.047 190 V CA 1.710 64.050 62.300 0.068 0.000 1.035 190 V CB -0.560 31.293 31.823 0.050 0.000 0.658 190 V HN 0.434 nan 8.190 nan 0.000 0.452 191 I N 0.672 121.251 120.570 0.014 0.000 2.286 191 I HA -0.178 3.991 4.170 -0.000 0.000 0.248 191 I C 2.575 178.685 176.117 -0.012 0.000 1.115 191 I CA 1.640 62.946 61.300 0.010 0.000 1.392 191 I CB -0.888 37.149 38.000 0.061 0.000 1.065 191 I HN 0.422 nan 8.210 nan 0.000 0.418 192 G N 0.605 109.383 108.800 -0.038 0.000 2.446 192 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.217 192 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.217 192 G C 1.762 176.658 174.900 -0.007 0.000 1.168 192 G CA 1.620 46.694 45.100 -0.044 0.000 0.771 192 G HN 0.452 nan 8.290 nan 0.000 0.551 193 T N -0.190 114.380 114.554 0.028 0.000 2.821 193 T HA 0.038 4.388 4.350 -0.000 0.000 0.267 193 T C 2.448 177.180 174.700 0.053 0.000 1.046 193 T CA 1.120 63.261 62.100 0.068 0.000 1.139 193 T CB -0.320 68.650 68.868 0.170 0.000 0.871 193 T HN 0.186 nan 8.240 nan 0.000 0.454 194 L N -0.124 121.107 121.223 0.014 0.000 2.201 194 L HA 0.101 4.441 4.340 -0.000 0.000 0.212 194 L C 2.633 179.487 176.870 -0.027 0.000 1.105 194 L CA 0.910 55.723 54.840 -0.045 0.000 0.775 194 L CB -0.346 41.656 42.059 -0.095 0.000 0.913 194 L HN 0.159 nan 8.230 nan 0.000 0.440 195 R N 0.437 120.929 120.500 -0.014 0.000 2.466 195 R HA 0.123 4.463 4.340 -0.000 0.000 0.279 195 R C -0.016 176.281 176.300 -0.004 0.000 0.976 195 R CA -0.160 55.933 56.100 -0.011 0.000 1.081 195 R CB 0.046 30.340 30.300 -0.009 0.000 1.215 195 R HN 0.213 nan 8.270 nan 0.000 0.546 196 K N 0.433 120.835 120.400 0.002 0.000 3.148 196 K HA -0.140 4.180 4.320 -0.000 0.000 0.267 196 K C -0.715 175.888 176.600 0.006 0.000 0.996 196 K CA 0.465 56.758 56.287 0.009 0.000 0.737 196 K CB -1.405 31.102 32.500 0.013 0.000 1.308 196 K HN -0.046 nan 8.250 nan 0.000 0.470 197 V N 1.069 120.979 119.914 -0.007 0.000 2.540 197 V HA 0.190 4.309 4.120 -0.000 0.000 0.302 197 V C 0.225 176.306 176.094 -0.022 0.000 1.035 197 V CA -0.852 61.435 62.300 -0.021 0.000 0.873 197 V CB 1.882 33.679 31.823 -0.044 0.000 0.992 197 V HN 0.145 nan 8.190 nan 0.000 0.428 198 K N 3.204 123.598 120.400 -0.009 0.000 2.349 198 K HA 0.481 4.801 4.320 -0.000 0.000 0.288 198 K C 0.217 176.802 176.600 -0.024 0.000 1.058 198 K CA -0.145 56.145 56.287 0.004 0.000 0.953 198 K CB 0.897 33.425 32.500 0.046 0.000 0.997 198 K HN 0.891 nan 8.250 nan 0.000 0.477 199 T N -0.901 113.639 114.554 -0.023 0.000 2.930 199 T HA 0.807 5.157 4.350 -0.000 0.000 0.290 199 T C 0.155 174.857 174.700 0.003 0.000 1.052 199 T CA -0.903 61.168 62.100 -0.049 0.000 1.017 199 T CB 2.122 70.931 68.868 -0.099 0.000 1.137 199 T HN 0.612 nan 8.240 nan 0.000 0.511 200 G N -1.378 107.418 108.800 -0.007 0.000 2.649 200 G HA2 0.724 4.684 3.960 -0.000 0.000 0.290 200 G HA3 0.724 4.684 3.960 -0.000 0.000 0.290 200 G C -0.917 173.998 174.900 0.026 0.000 1.426 200 G CA -0.541 44.586 45.100 0.045 0.000 0.794 200 G HN 1.204 nan 8.290 nan 0.000 0.483 201 G N -0.851 107.983 108.800 0.058 0.000 2.760 201 G HA2 0.604 4.564 3.960 -0.000 0.000 0.296 201 G HA3 0.604 4.564 3.960 -0.000 0.000 0.296 201 G C -1.714 173.218 174.900 0.054 0.000 1.427 201 G CA -0.451 44.678 45.100 0.048 0.000 1.109 201 G HN 0.977 nan 8.290 nan 0.000 0.553 202 I N 1.988 122.582 120.570 0.039 0.000 2.498 202 I HA 0.744 4.914 4.170 -0.000 0.000 0.290 202 I C -1.268 174.875 176.117 0.043 0.000 1.032 202 I CA -1.179 60.141 61.300 0.032 0.000 1.073 202 I CB 1.608 39.610 38.000 0.003 0.000 1.251 202 I HN 0.388 nan 8.210 nan 0.000 0.426 203 L N 7.557 128.811 121.223 0.051 0.000 2.371 203 L HA 0.621 4.961 4.340 -0.000 0.000 0.262 203 L C -0.964 175.941 176.870 0.058 0.000 1.006 203 L CA -0.792 54.083 54.840 0.057 0.000 0.818 203 L CB 2.411 44.509 42.059 0.065 0.000 1.354 203 L HN 0.542 nan 8.230 nan 0.000 0.415 204 I N 1.164 121.766 120.570 0.054 0.000 2.465 204 I HA 0.448 4.618 4.170 -0.000 0.000 0.291 204 I C -0.618 175.533 176.117 0.057 0.000 1.014 204 I CA -0.834 60.497 61.300 0.053 0.000 1.093 204 I CB 2.001 40.022 38.000 0.035 0.000 1.267 204 I HN 0.261 nan 8.210 nan 0.000 0.431 205 V N 6.672 126.622 119.914 0.059 0.000 2.555 205 V HA 0.097 4.217 4.120 -0.000 0.000 0.286 205 V C 0.221 176.345 176.094 0.051 0.000 1.044 205 V CA 0.080 62.414 62.300 0.057 0.000 1.026 205 V CB 1.013 32.862 31.823 0.044 0.000 0.981 205 V HN 0.908 nan 8.190 nan 0.000 0.480 206 D N 1.445 121.890 120.400 0.075 0.000 2.513 206 D HA 0.482 5.122 4.640 -0.000 0.000 0.222 206 D C 0.407 176.752 176.300 0.075 0.000 1.210 206 D CA 0.463 54.478 54.000 0.025 0.000 0.825 206 D CB 0.858 41.654 40.800 -0.007 0.000 1.037 206 D HN 0.836 nan 8.370 nan 0.000 0.506 207 G N -1.105 107.793 108.800 0.163 0.000 2.343 207 G HA2 0.328 4.288 3.960 -0.000 0.000 0.289 207 G HA3 0.328 4.288 3.960 -0.000 0.000 0.289 207 G C -1.829 173.202 174.900 0.218 0.000 1.295 207 G CA -0.441 44.816 45.100 0.262 0.000 0.869 207 G HN 0.426 nan 8.290 nan 0.000 0.522 208 C N 2.236 121.673 119.300 0.227 0.000 2.442 208 C HA 0.720 5.179 4.460 -0.000 0.000 0.335 208 C C -1.153 173.679 174.990 -0.263 0.000 1.134 208 C CA -1.240 57.765 59.018 -0.022 0.000 1.344 208 C CB 1.362 29.106 27.740 0.007 0.000 1.956 208 C HN 0.593 nan 8.230 nan 0.000 0.438 209 P HA -0.133 nan 4.420 nan 0.000 0.220 209 P C 1.305 178.079 177.300 -0.877 0.000 1.144 209 P CA 1.565 63.688 63.100 -1.627 0.000 0.800 209 P CB -0.066 30.775 31.700 -1.432 0.000 0.772 210 F N 0.343 120.046 119.950 -0.412 0.000 2.407 210 F HA 0.001 4.528 4.527 -0.000 0.000 0.299 210 F C 1.873 177.591 175.800 -0.136 0.000 1.097 210 F CA 0.488 58.348 58.000 -0.233 0.000 1.422 210 F CB -0.139 38.775 39.000 -0.144 0.000 1.067 210 F HN -0.108 nan 8.300 nan 0.000 0.539 211 K N -1.202 119.244 120.400 0.076 0.000 2.646 211 K HA 0.025 4.345 4.320 -0.000 0.000 0.206 211 K C 0.508 177.266 176.600 0.262 0.000 1.069 211 K CA -0.363 56.012 56.287 0.147 0.000 1.067 211 K CB 0.119 32.708 32.500 0.148 0.000 0.807 211 K HN 0.101 nan 8.250 nan 0.000 0.482 212 W N 2.437 123.768 121.300 0.051 0.000 2.363 212 W HA -0.161 4.499 4.660 -0.000 0.000 0.296 212 W C 1.571 178.118 176.519 0.046 0.000 1.212 212 W CA 1.394 58.761 57.345 0.037 0.000 1.260 212 W CB -0.682 28.755 29.460 -0.038 0.000 1.131 212 W HN 0.335 nan 8.180 nan 0.000 0.530 213 D N -0.131 120.430 120.400 0.268 0.000 2.218 213 D HA -0.210 4.430 4.640 -0.000 0.000 0.204 213 D C 1.044 177.424 176.300 0.133 0.000 0.976 213 D CA 1.403 55.503 54.000 0.166 0.000 0.853 213 D CB -0.988 39.883 40.800 0.119 0.000 0.939 213 D HN 0.282 nan 8.370 nan 0.000 0.481 214 E N -0.650 119.637 120.200 0.145 0.000 2.474 214 E HA 0.304 4.654 4.350 -0.000 0.000 0.195 214 E C 0.975 177.650 176.600 0.125 0.000 1.039 214 E CA 0.244 56.713 56.400 0.114 0.000 0.881 214 E CB 0.313 30.074 29.700 0.101 0.000 0.970 214 E HN 0.425 nan 8.360 nan 0.000 0.486 215 G N 2.472 111.369 108.800 0.162 0.000 2.132 215 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.234 215 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.234 215 G C 0.068 175.087 174.900 0.198 0.000 0.989 215 G CA 0.102 45.299 45.100 0.161 0.000 0.676 215 G HN 0.294 nan 8.290 nan 0.000 0.522 216 D N 0.017 120.570 120.400 0.254 0.000 2.767 216 D HA 0.413 5.053 4.640 -0.000 0.000 0.231 216 D C -0.367 176.165 176.300 0.387 0.000 1.105 216 D CA 0.074 54.232 54.000 0.263 0.000 1.024 216 D CB -0.710 40.237 40.800 0.245 0.000 1.123 216 D HN 0.260 nan 8.370 nan 0.000 0.470 217 F N 1.087 121.093 119.950 0.094 0.000 2.604 217 F HA 0.261 4.788 4.527 -0.000 0.000 0.316 217 F C -1.623 174.178 175.800 0.002 0.000 1.136 217 F CA -1.020 56.996 58.000 0.026 0.000 0.989 217 F CB 1.519 40.415 39.000 -0.172 0.000 1.258 217 F HN -0.222 nan 8.300 nan 0.000 0.451 218 D N 5.432 125.291 120.400 -0.901 0.000 2.303 218 D HA 0.234 4.874 4.640 -0.000 0.000 0.236 218 D C 0.523 176.231 176.300 -0.986 0.000 1.068 218 D CA -0.264 53.331 54.000 -0.674 0.000 0.830 218 D CB 1.496 42.094 40.800 -0.336 0.000 1.109 218 D HN 0.543 nan 8.370 nan 0.000 0.496 219 N N 1.582 119.944 118.700 -0.563 0.000 2.205 219 N HA -0.095 4.645 4.740 -0.000 0.000 0.186 219 N C 0.017 175.401 175.510 -0.210 0.000 1.015 219 N CA 0.954 53.832 53.050 -0.287 0.000 0.862 219 N CB 0.225 38.675 38.487 -0.061 0.000 0.986 219 N HN 0.460 nan 8.380 nan 0.000 0.429 220 N N 0.471 119.052 118.700 -0.197 0.000 2.272 220 N HA 0.336 5.076 4.740 -0.000 0.000 0.305 220 N C -0.335 175.101 175.510 -0.124 0.000 1.103 220 N CA -0.468 52.510 53.050 -0.121 0.000 0.791 220 N CB 2.202 40.645 38.487 -0.074 0.000 1.356 220 N HN -0.073 nan 8.380 nan 0.000 0.486 221 L N 0.572 121.747 121.223 -0.080 0.000 2.453 221 L HA 0.300 4.640 4.340 -0.000 0.000 0.261 221 L C 0.457 177.308 176.870 -0.031 0.000 1.179 221 L CA -0.977 53.829 54.840 -0.055 0.000 0.813 221 L CB 0.526 42.568 42.059 -0.029 0.000 1.110 221 L HN 0.136 nan 8.230 nan 0.000 0.466 222 V N 3.516 123.421 119.914 -0.015 0.000 2.434 222 V HA -0.032 4.087 4.120 -0.000 0.000 0.281 222 V C -1.206 174.906 176.094 0.031 0.000 1.005 222 V CA -0.679 61.626 62.300 0.008 0.000 1.089 222 V CB 0.311 32.144 31.823 0.017 0.000 0.978 222 V HN 0.715 nan 8.190 nan 0.000 0.474 223 P HA -0.265 nan 4.420 nan 0.000 0.218 223 P C 1.656 179.011 177.300 0.091 0.000 1.165 223 P CA 1.935 65.059 63.100 0.040 0.000 0.922 223 P CB 0.044 31.758 31.700 0.023 0.000 0.794 224 H N -0.811 118.255 119.070 -0.006 0.000 2.290 224 H HA -0.172 4.384 4.556 -0.000 0.000 0.298 224 H C 2.129 177.456 175.328 -0.002 0.000 1.087 224 H CA 1.534 57.581 56.048 -0.003 0.000 1.291 224 H CB -0.007 29.754 29.762 -0.001 0.000 1.369 224 H HN 0.164 nan 8.280 nan 0.000 0.492 225 Q N -0.134 119.725 119.800 0.097 0.000 2.119 225 Q HA -0.120 4.220 4.340 -0.000 0.000 0.201 225 Q C 2.425 178.441 176.000 0.027 0.000 0.972 225 Q CA 1.006 56.813 55.803 0.007 0.000 0.847 225 Q CB 0.006 28.734 28.738 -0.018 0.000 0.903 225 Q HN 0.375 nan 8.270 nan 0.000 0.433 226 L N 1.377 122.621 121.223 0.035 0.000 2.042 226 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 226 L C 2.173 179.056 176.870 0.022 0.000 1.076 226 L CA 1.983 56.835 54.840 0.020 0.000 0.749 226 L CB -0.474 41.592 42.059 0.012 0.000 0.893 226 L HN 0.221 nan 8.230 nan 0.000 0.432 227 E N -0.849 119.377 120.200 0.044 0.000 2.051 227 E HA -0.256 4.094 4.350 -0.000 0.000 0.192 227 E C 1.904 178.529 176.600 0.042 0.000 0.991 227 E CA 1.356 57.782 56.400 0.044 0.000 0.799 227 E CB -0.075 29.667 29.700 0.070 0.000 0.748 227 E HN 0.579 nan 8.360 nan 0.000 0.449 228 N N 0.600 119.334 118.700 0.057 0.000 2.069 228 N HA -0.211 4.529 4.740 -0.000 0.000 0.191 228 N C 1.908 177.421 175.510 0.004 0.000 1.031 228 N CA 1.540 54.608 53.050 0.030 0.000 0.852 228 N CB -0.417 38.070 38.487 0.000 0.000 1.018 228 N HN 0.317 nan 8.380 nan 0.000 0.423 229 M N 0.669 120.268 119.600 -0.002 0.000 2.108 229 M HA -0.105 4.375 4.480 -0.000 0.000 0.261 229 M C 1.838 178.125 176.300 -0.022 0.000 1.066 229 M CA 1.401 56.694 55.300 -0.011 0.000 1.107 229 M CB -0.056 32.543 32.600 -0.002 0.000 1.356 229 M HN 0.035 nan 8.290 nan 0.000 0.406 230 I N 0.100 120.656 120.570 -0.024 0.000 2.286 230 I HA -0.320 3.850 4.170 -0.000 0.000 0.248 230 I C 2.241 178.311 176.117 -0.077 0.000 1.115 230 I CA 1.291 62.561 61.300 -0.049 0.000 1.392 230 I CB -0.467 37.505 38.000 -0.046 0.000 1.065 230 I HN 0.331 nan 8.210 nan 0.000 0.418 231 K N 0.975 121.350 120.400 -0.042 0.000 2.002 231 K HA -0.151 4.169 4.320 -0.000 0.000 0.209 231 K C 2.103 178.692 176.600 -0.019 0.000 1.048 231 K CA 1.490 57.763 56.287 -0.023 0.000 0.930 231 K CB -0.234 32.291 32.500 0.040 0.000 0.714 231 K HN 0.255 nan 8.250 nan 0.000 0.438 232 I N 1.207 121.767 120.570 -0.017 0.000 2.118 232 I HA -0.342 3.828 4.170 -0.000 0.000 0.241 232 I C 2.604 178.692 176.117 -0.048 0.000 1.070 232 I CA 1.415 62.700 61.300 -0.024 0.000 1.327 232 I CB -0.548 37.431 38.000 -0.035 0.000 1.034 232 I HN 0.200 nan 8.210 nan 0.000 0.405 233 A N 1.010 123.789 122.820 -0.068 0.000 1.865 233 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 233 A C 2.317 179.807 177.584 -0.158 0.000 1.191 233 A CA 1.548 53.526 52.037 -0.098 0.000 0.623 233 A CB -0.941 18.010 19.000 -0.080 0.000 0.826 233 A HN 0.387 nan 8.150 nan 0.000 0.444 234 L N -0.759 120.356 121.223 -0.180 0.000 2.046 234 L HA -0.134 4.205 4.340 -0.000 0.000 0.208 234 L C 2.885 179.711 176.870 -0.075 0.000 1.077 234 L CA 1.131 55.817 54.840 -0.256 0.000 0.747 234 L CB -0.971 40.706 42.059 -0.635 0.000 0.896 234 L HN 0.511 nan 8.230 nan 0.000 0.432 235 G N -0.298 108.538 108.800 0.059 0.000 2.446 235 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 235 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 235 G C 1.764 176.702 174.900 0.064 0.000 1.168 235 G CA 0.963 46.186 45.100 0.205 0.000 0.771 235 G HN 0.482 nan 8.290 nan 0.000 0.551 236 A N 0.077 122.877 122.820 -0.032 0.000 1.858 236 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 236 A C 2.618 180.125 177.584 -0.128 0.000 1.190 236 A CA 1.891 53.888 52.037 -0.067 0.000 0.617 236 A CB -1.139 17.811 19.000 -0.084 0.000 0.827 236 A HN 0.438 nan 8.150 nan 0.000 0.443 237 C N -0.964 118.155 119.300 -0.301 0.000 2.413 237 C HA -0.019 4.441 4.460 -0.000 0.000 0.276 237 C C 3.317 178.082 174.990 -0.374 0.000 1.248 237 C CA 0.867 59.548 59.018 -0.562 0.000 1.742 237 C CB -1.495 25.423 27.740 -1.369 0.000 2.017 237 C HN 0.701 nan 8.230 nan 0.000 0.481 238 A N 0.587 123.321 122.820 -0.143 0.000 1.858 238 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 238 A C 2.185 179.842 177.584 0.122 0.000 1.190 238 A CA 1.793 53.950 52.037 0.200 0.000 0.617 238 A CB -0.547 18.677 19.000 0.375 0.000 0.827 238 A HN 0.676 nan 8.150 nan 0.000 0.443 239 K N -0.552 119.892 120.400 0.074 0.000 2.063 239 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 239 K C 1.914 178.553 176.600 0.064 0.000 1.048 239 K CA 1.567 57.889 56.287 0.058 0.000 0.928 239 K CB -0.433 32.088 32.500 0.035 0.000 0.713 239 K HN 0.479 nan 8.250 nan 0.000 0.442 240 L N 0.247 121.502 121.223 0.054 0.000 2.093 240 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 240 L C 2.552 179.552 176.870 0.217 0.000 1.085 240 L CA 0.893 55.800 54.840 0.111 0.000 0.755 240 L CB -0.485 41.618 42.059 0.073 0.000 0.904 240 L HN 0.188 nan 8.230 nan 0.000 0.435 241 A N -0.344 122.576 122.820 0.168 0.000 1.933 241 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 241 A C 2.332 180.064 177.584 0.246 0.000 1.175 241 A CA 2.209 54.389 52.037 0.238 0.000 0.628 241 A CB -0.932 18.213 19.000 0.242 0.000 0.814 241 A HN 0.379 nan 8.150 nan 0.000 0.444 242 T N 0.365 115.019 114.554 0.166 0.000 2.778 242 T HA -0.179 4.171 4.350 -0.000 0.000 0.269 242 T C 1.675 176.418 174.700 0.073 0.000 1.050 242 T CA 1.858 64.024 62.100 0.111 0.000 1.137 242 T CB -0.270 68.643 68.868 0.075 0.000 0.860 242 T HN 0.607 nan 8.240 nan 0.000 0.468 243 K N -0.249 120.182 120.400 0.052 0.000 2.439 243 K HA 0.012 4.332 4.320 -0.000 0.000 0.197 243 K C 1.117 177.540 176.600 -0.295 0.000 1.041 243 K CA 0.867 57.072 56.287 -0.135 0.000 0.970 243 K CB 0.027 32.385 32.500 -0.236 0.000 0.773 243 K HN 0.487 nan 8.250 nan 0.000 0.479 244 Y N -0.156 120.164 120.300 0.034 0.000 2.430 244 Y HA 0.287 4.837 4.550 -0.000 0.000 0.248 244 Y C 1.092 177.014 175.900 0.038 0.000 1.108 244 Y CA -0.610 57.511 58.100 0.034 0.000 1.264 244 Y CB 0.240 38.722 38.460 0.036 0.000 1.172 244 Y HN -0.079 nan 8.280 nan 0.000 0.520 245 A N 0.000 122.923 122.820 0.171 0.000 2.254 245 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 245 A CA 0.000 52.108 52.037 0.119 0.000 0.836 245 A CB 0.000 19.065 19.000 0.109 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486