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 1ooe_1_B DATA FIRST_RESID 2 DATA SEQUENCE SSGKVIVYGG KGALGSAILE FFKKNGYTVL NIDLSANDQA DSNILVDGNK DATA SEQUENCE NWTEQEQSIL EQTASSLQGS QVDGVFCVAG GWAGGSASSK DFVKNADLMI DATA SEQUENCE KQSVWSSAIA AKLATTHLKP GGLLQLTGAA AAMGPTPSMI GYGMAKAAVH DATA SEQUENCE HLTSSLAAKD SGLPDNSAVL TIMPVTLDTP MNRKWMPNAD HSSWTPLSFI DATA SEQUENCE SEHLLKWTTE TSSRPSSGAL LKITTENGTS TITPQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.487 174.600 -0.188 0.000 1.055 2 S CA 0.000 58.136 58.200 -0.107 0.000 1.107 2 S CB 0.000 63.159 63.200 -0.069 0.000 0.593 3 S N 1.152 116.649 115.700 -0.340 0.000 2.453 3 S HA 0.530 5.000 4.470 0.000 0.000 0.231 3 S C 1.290 175.519 174.600 -0.618 0.000 1.005 3 S CA 0.944 58.809 58.200 -0.557 0.000 0.949 3 S CB 0.051 62.692 63.200 -0.931 0.000 0.774 3 S HN 1.513 nan 8.310 nan 0.000 0.510 4 G N 0.236 108.755 108.800 -0.467 0.000 2.350 4 G HA2 0.313 4.274 3.960 0.000 0.000 0.276 4 G HA3 0.313 4.274 3.960 0.000 0.000 0.276 4 G C -2.153 172.821 174.900 0.122 0.000 1.313 4 G CA -1.031 43.997 45.100 -0.120 0.000 0.903 4 G HN 0.115 nan 8.290 nan 0.000 0.490 5 K N -0.410 120.134 120.400 0.240 0.000 2.422 5 K HA 0.718 5.038 4.320 0.000 0.000 0.251 5 K C -0.693 175.999 176.600 0.153 0.000 0.933 5 K CA -0.858 55.544 56.287 0.192 0.000 0.798 5 K CB 2.917 35.459 32.500 0.069 0.000 1.238 5 K HN 1.169 nan 8.250 nan 0.000 0.428 6 V N -0.727 119.221 119.914 0.056 0.000 3.078 6 V HA 0.650 4.770 4.120 0.000 0.000 0.311 6 V C -0.803 175.175 176.094 -0.193 0.000 1.138 6 V CA -1.048 61.143 62.300 -0.182 0.000 1.007 6 V CB 1.806 33.403 31.823 -0.376 0.000 1.045 6 V HN 0.692 nan 8.190 nan 0.000 0.432 7 I N 2.141 122.526 120.570 -0.308 0.000 2.406 7 I HA 0.589 4.759 4.170 0.000 0.000 0.290 7 I C -0.875 175.150 176.117 -0.153 0.000 0.999 7 I CA -0.956 60.237 61.300 -0.179 0.000 1.124 7 I CB 2.134 40.056 38.000 -0.131 0.000 1.289 7 I HN 0.458 nan 8.210 nan 0.000 0.441 8 V N 6.739 126.642 119.914 -0.018 0.000 2.350 8 V HA 0.204 4.324 4.120 0.000 0.000 0.285 8 V C -0.860 175.319 176.094 0.143 0.000 1.014 8 V CA -0.690 61.669 62.300 0.098 0.000 0.831 8 V CB 1.222 33.114 31.823 0.116 0.000 1.000 8 V HN 0.432 nan 8.190 nan 0.000 0.433 9 Y N 3.744 124.075 120.300 0.052 0.000 2.477 9 Y HA 0.611 5.161 4.550 0.000 0.000 0.349 9 Y C 0.898 176.839 175.900 0.069 0.000 0.977 9 Y CA -0.278 57.856 58.100 0.057 0.000 1.214 9 Y CB 0.903 39.400 38.460 0.062 0.000 1.124 9 Y HN 0.858 nan 8.280 nan 0.000 0.521 10 G N 3.215 112.228 108.800 0.355 0.000 2.186 10 G HA2 -0.196 3.764 3.960 0.000 0.000 0.130 10 G HA3 -0.196 3.764 3.960 0.000 0.000 0.130 10 G C 1.005 175.996 174.900 0.150 0.000 1.031 10 G CA -0.066 45.177 45.100 0.239 0.000 0.697 10 G HN 1.126 nan 8.290 nan 0.000 0.494 11 G N -0.009 108.865 108.800 0.124 0.000 2.586 11 G HA2 0.035 3.995 3.960 0.000 0.000 0.215 11 G HA3 0.035 3.995 3.960 0.000 0.000 0.215 11 G C 1.512 176.461 174.900 0.082 0.000 1.128 11 G CA 1.298 46.456 45.100 0.097 0.000 0.774 11 G HN 0.444 nan 8.290 nan 0.000 0.543 12 K N 0.583 121.031 120.400 0.079 0.000 2.379 12 K HA 0.101 4.421 4.320 0.000 0.000 0.194 12 K C 1.576 178.216 176.600 0.067 0.000 1.031 12 K CA 0.180 56.507 56.287 0.067 0.000 1.037 12 K CB 0.204 32.740 32.500 0.061 0.000 0.824 12 K HN 0.227 nan 8.250 nan 0.000 0.516 13 G N 0.299 109.144 108.800 0.075 0.000 2.634 13 G HA2 0.294 4.254 3.960 0.000 0.000 0.255 13 G HA3 0.294 4.254 3.960 0.000 0.000 0.255 13 G C 1.117 176.053 174.900 0.060 0.000 1.205 13 G CA 0.160 45.300 45.100 0.067 0.000 0.884 13 G HN 0.109 nan 8.290 nan 0.000 0.549 14 A N 0.384 123.233 122.820 0.049 0.000 1.865 14 A HA -0.087 4.233 4.320 0.000 0.000 0.217 14 A C 2.333 179.943 177.584 0.043 0.000 1.191 14 A CA 2.002 54.064 52.037 0.042 0.000 0.623 14 A CB -0.669 18.347 19.000 0.028 0.000 0.826 14 A HN 0.781 nan 8.150 nan 0.000 0.444 15 L N -0.021 121.225 121.223 0.039 0.000 2.027 15 L HA 0.054 4.394 4.340 0.000 0.000 0.206 15 L C 2.424 179.328 176.870 0.057 0.000 1.074 15 L CA 2.389 57.252 54.840 0.038 0.000 0.745 15 L CB -1.219 40.858 42.059 0.031 0.000 0.898 15 L HN 0.305 nan 8.230 nan 0.000 0.433 16 G N -1.065 107.778 108.800 0.072 0.000 2.440 16 G HA2 -0.316 3.644 3.960 0.000 0.000 0.218 16 G HA3 -0.316 3.644 3.960 0.000 0.000 0.218 16 G C 1.602 176.560 174.900 0.098 0.000 1.154 16 G CA 1.201 46.357 45.100 0.094 0.000 0.767 16 G HN 0.597 nan 8.290 nan 0.000 0.552 17 S N 1.084 116.836 115.700 0.086 0.000 2.383 17 S HA 0.212 4.682 4.470 0.000 0.000 0.227 17 S C 2.594 177.256 174.600 0.104 0.000 1.026 17 S CA 1.355 59.608 58.200 0.090 0.000 0.981 17 S CB -0.392 62.852 63.200 0.074 0.000 0.818 17 S HN 0.571 nan 8.310 nan 0.000 0.472 18 A N 2.133 125.008 122.820 0.092 0.000 1.898 18 A HA 0.122 4.442 4.320 0.000 0.000 0.216 18 A C 2.216 179.891 177.584 0.153 0.000 1.181 18 A CA 1.348 53.444 52.037 0.098 0.000 0.620 18 A CB -0.817 18.214 19.000 0.052 0.000 0.819 18 A HN 0.560 nan 8.150 nan 0.000 0.442 19 I N -0.554 120.100 120.570 0.141 0.000 2.179 19 I HA -0.252 3.918 4.170 0.000 0.000 0.242 19 I C 2.533 178.841 176.117 0.318 0.000 1.088 19 I CA 1.502 62.930 61.300 0.213 0.000 1.357 19 I CB -0.341 37.716 38.000 0.095 0.000 1.051 19 I HN 0.441 nan 8.210 nan 0.000 0.409 20 L N 0.654 122.005 121.223 0.213 0.000 2.042 20 L HA -0.238 4.102 4.340 0.000 0.000 0.210 20 L C 2.676 179.687 176.870 0.234 0.000 1.076 20 L CA 1.701 56.663 54.840 0.203 0.000 0.749 20 L CB -0.332 41.809 42.059 0.137 0.000 0.893 20 L HN 0.215 nan 8.230 nan 0.000 0.432 21 E N -0.360 119.966 120.200 0.209 0.000 2.072 21 E HA -0.243 4.107 4.350 0.000 0.000 0.191 21 E C 1.988 178.724 176.600 0.226 0.000 0.985 21 E CA 1.322 57.834 56.400 0.187 0.000 0.801 21 E CB -0.425 29.369 29.700 0.156 0.000 0.750 21 E HN 0.530 nan 8.360 nan 0.000 0.452 22 F N 0.284 120.306 119.950 0.119 0.000 2.186 22 F HA -0.140 4.387 4.527 0.000 0.000 0.299 22 F C 1.969 177.784 175.800 0.025 0.000 1.090 22 F CA 0.977 59.008 58.000 0.051 0.000 1.307 22 F CB -0.239 38.768 39.000 0.012 0.000 1.019 22 F HN -0.098 nan 8.300 nan 0.000 0.489 23 F N 0.482 120.458 119.950 0.042 0.000 2.259 23 F HA -0.033 4.494 4.527 0.000 0.000 0.298 23 F C 2.440 178.286 175.800 0.077 0.000 1.088 23 F CA 1.285 59.267 58.000 -0.031 0.000 1.358 23 F CB -0.624 38.362 39.000 -0.022 0.000 1.040 23 F HN -0.126 nan 8.300 nan 0.000 0.505 24 K N 0.913 121.452 120.400 0.231 0.000 2.057 24 K HA -0.206 4.114 4.320 0.000 0.000 0.206 24 K C 2.216 178.856 176.600 0.067 0.000 1.050 24 K CA 1.301 57.685 56.287 0.160 0.000 0.935 24 K CB -0.126 32.452 32.500 0.131 0.000 0.715 24 K HN 0.116 nan 8.250 nan 0.000 0.439 25 K N 0.339 120.737 120.400 -0.004 0.000 2.211 25 K HA -0.073 4.247 4.320 0.000 0.000 0.203 25 K C 0.732 177.249 176.600 -0.138 0.000 1.050 25 K CA 1.085 57.328 56.287 -0.074 0.000 0.945 25 K CB 0.106 32.542 32.500 -0.106 0.000 0.732 25 K HN 0.154 nan 8.250 nan 0.000 0.451 26 N N 0.073 118.667 118.700 -0.177 0.000 2.327 26 N HA 0.045 4.785 4.740 0.000 0.000 0.231 26 N C 0.129 175.641 175.510 0.003 0.000 1.130 26 N CA 0.768 53.725 53.050 -0.155 0.000 0.845 26 N CB 1.187 39.470 38.487 -0.340 0.000 1.073 26 N HN 0.450 nan 8.380 nan 0.000 0.496 27 G N 0.416 109.220 108.800 0.006 0.000 2.159 27 G HA2 -0.294 3.666 3.960 0.000 0.000 0.256 27 G HA3 -0.294 3.666 3.960 0.000 0.000 0.256 27 G C -0.295 174.568 174.900 -0.061 0.000 0.977 27 G CA 0.018 45.090 45.100 -0.046 0.000 0.652 27 G HN 0.348 nan 8.290 nan 0.000 0.531 28 Y N 0.781 121.109 120.300 0.047 0.000 2.335 28 Y HA 0.576 5.126 4.550 0.000 0.000 0.323 28 Y C 1.254 177.208 175.900 0.091 0.000 1.224 28 Y CA 0.032 58.198 58.100 0.110 0.000 1.241 28 Y CB 1.323 39.939 38.460 0.259 0.000 1.235 28 Y HN 0.030 nan 8.280 nan 0.000 0.492 29 T N 3.146 117.832 114.554 0.221 0.000 2.771 29 T HA 0.474 4.824 4.350 0.000 0.000 0.291 29 T C -0.687 174.103 174.700 0.151 0.000 0.954 29 T CA -0.520 61.659 62.100 0.132 0.000 1.045 29 T CB 0.254 69.165 68.868 0.071 0.000 0.917 29 T HN 0.291 nan 8.240 nan 0.000 0.484 30 V N 5.088 125.071 119.914 0.114 0.000 2.495 30 V HA 0.482 4.602 4.120 0.000 0.000 0.298 30 V C -0.673 175.442 176.094 0.036 0.000 1.031 30 V CA -0.964 61.385 62.300 0.082 0.000 0.871 30 V CB 1.560 33.449 31.823 0.110 0.000 0.988 30 V HN 0.624 nan 8.190 nan 0.000 0.432 31 L N 4.173 125.396 121.223 0.001 0.000 2.296 31 L HA 0.525 4.865 4.340 0.000 0.000 0.286 31 L C -0.073 176.783 176.870 -0.022 0.000 1.023 31 L CA -0.086 54.742 54.840 -0.020 0.000 0.812 31 L CB 1.314 43.343 42.059 -0.050 0.000 1.223 31 L HN 0.702 nan 8.230 nan 0.000 0.421 32 N N 3.322 122.012 118.700 -0.016 0.000 2.430 32 N HA 0.650 5.390 4.740 0.000 0.000 0.292 32 N C -1.268 174.205 175.510 -0.062 0.000 1.051 32 N CA -0.288 52.753 53.050 -0.014 0.000 0.917 32 N CB 1.039 39.533 38.487 0.012 0.000 1.164 32 N HN 0.516 nan 8.380 nan 0.000 0.484 33 I N 2.308 122.815 120.570 -0.106 0.000 2.410 33 I HA 0.400 4.571 4.170 0.000 0.000 0.286 33 I C -0.632 175.371 176.117 -0.191 0.000 1.009 33 I CA -0.532 60.615 61.300 -0.254 0.000 1.111 33 I CB 1.421 39.070 38.000 -0.585 0.000 1.262 33 I HN 0.533 nan 8.210 nan 0.000 0.443 34 D N 3.498 123.836 120.400 -0.103 0.000 2.792 34 D HA 0.302 4.942 4.640 0.000 0.000 0.335 34 D C 0.371 176.680 176.300 0.015 0.000 1.353 34 D CA -0.537 53.468 54.000 0.008 0.000 0.839 34 D CB 1.517 42.347 40.800 0.050 0.000 1.396 34 D HN 0.254 nan 8.370 nan 0.000 0.479 35 L N 0.199 121.451 121.223 0.048 0.000 2.217 35 L HA 0.014 4.354 4.340 0.000 0.000 0.211 35 L C 1.224 178.111 176.870 0.028 0.000 1.107 35 L CA 0.944 55.809 54.840 0.041 0.000 0.783 35 L CB -0.351 41.737 42.059 0.048 0.000 0.919 35 L HN 0.309 nan 8.230 nan 0.000 0.442 36 S N -1.363 114.354 115.700 0.028 0.000 2.661 36 S HA 0.760 5.230 4.470 0.000 0.000 0.285 36 S C -0.504 174.108 174.600 0.020 0.000 1.138 36 S CA -0.701 57.513 58.200 0.023 0.000 0.855 36 S CB 2.146 65.362 63.200 0.027 0.000 1.136 36 S HN 0.024 nan 8.310 nan 0.000 0.484 37 A N 1.517 124.348 122.820 0.018 0.000 2.354 37 A HA 0.566 4.886 4.320 0.000 0.000 0.269 37 A C 0.053 177.651 177.584 0.024 0.000 1.109 37 A CA -0.591 51.455 52.037 0.016 0.000 0.800 37 A CB -0.075 18.933 19.000 0.012 0.000 1.045 37 A HN 0.775 nan 8.150 nan 0.000 0.489 38 N N 1.396 120.112 118.700 0.026 0.000 2.485 38 N HA 0.116 4.856 4.740 0.000 0.000 0.243 38 N C 0.033 175.562 175.510 0.032 0.000 0.987 38 N CA -0.211 52.860 53.050 0.035 0.000 0.940 38 N CB 1.251 39.764 38.487 0.044 0.000 1.122 38 N HN 0.637 nan 8.380 nan 0.000 0.509 39 D N 2.197 122.616 120.400 0.030 0.000 2.389 39 D HA -0.164 4.476 4.640 0.000 0.000 0.221 39 D C 0.674 176.993 176.300 0.032 0.000 0.974 39 D CA 1.219 55.236 54.000 0.028 0.000 0.923 39 D CB 0.299 41.114 40.800 0.025 0.000 0.892 39 D HN 0.396 nan 8.370 nan 0.000 0.518 40 Q N -0.126 119.698 119.800 0.040 0.000 2.408 40 Q HA 0.305 4.645 4.340 0.000 0.000 0.205 40 Q C 0.613 176.644 176.000 0.051 0.000 0.919 40 Q CA 0.335 56.166 55.803 0.046 0.000 0.932 40 Q CB 0.421 29.192 28.738 0.056 0.000 1.058 40 Q HN 0.455 nan 8.270 nan 0.000 0.517 41 A N 1.101 123.949 122.820 0.046 0.000 2.332 41 A HA 0.116 4.436 4.320 0.000 0.000 0.258 41 A C 0.630 178.234 177.584 0.034 0.000 1.087 41 A CA -0.270 51.794 52.037 0.045 0.000 0.802 41 A CB 0.445 19.466 19.000 0.035 0.000 1.042 41 A HN 0.058 nan 8.150 nan 0.000 0.489 42 D N -0.073 120.348 120.400 0.034 0.000 2.234 42 D HA 0.042 4.682 4.640 0.000 0.000 0.205 42 D C -0.083 176.224 176.300 0.011 0.000 0.962 42 D CA 1.265 55.279 54.000 0.024 0.000 0.855 42 D CB 0.279 41.097 40.800 0.029 0.000 0.951 42 D HN 0.379 nan 8.370 nan 0.000 0.500 43 S N 0.157 115.860 115.700 0.005 0.000 2.540 43 S HA 0.341 4.811 4.470 0.000 0.000 0.275 43 S C -0.777 173.816 174.600 -0.012 0.000 1.123 43 S CA -0.865 57.331 58.200 -0.008 0.000 0.907 43 S CB 2.502 65.690 63.200 -0.021 0.000 1.081 43 S HN 0.010 nan 8.310 nan 0.000 0.476 44 N N 1.654 120.345 118.700 -0.015 0.000 2.399 44 N HA 0.481 5.221 4.740 0.000 0.000 0.284 44 N C -1.591 173.900 175.510 -0.032 0.000 1.025 44 N CA -0.404 52.634 53.050 -0.019 0.000 0.885 44 N CB 1.600 40.083 38.487 -0.007 0.000 1.339 44 N HN 0.371 nan 8.380 nan 0.000 0.487 45 I N 3.166 123.704 120.570 -0.053 0.000 2.328 45 I HA 0.258 4.428 4.170 0.000 0.000 0.287 45 I C -0.419 175.658 176.117 -0.068 0.000 1.012 45 I CA -0.407 60.854 61.300 -0.066 0.000 1.195 45 I CB 0.930 38.870 38.000 -0.100 0.000 1.350 45 I HN 0.225 nan 8.210 nan 0.000 0.464 46 L N 7.685 128.885 121.223 -0.040 0.000 2.312 46 L HA 0.574 4.914 4.340 0.000 0.000 0.281 46 L C -0.015 176.845 176.870 -0.017 0.000 1.070 46 L CA -0.460 54.365 54.840 -0.025 0.000 0.805 46 L CB 1.549 43.604 42.059 -0.006 0.000 1.174 46 L HN 0.415 nan 8.230 nan 0.000 0.434 47 V N -0.851 119.059 119.914 -0.006 0.000 2.513 47 V HA 0.594 4.714 4.120 0.000 0.000 0.299 47 V C -0.536 175.587 176.094 0.049 0.000 1.035 47 V CA -0.751 61.564 62.300 0.025 0.000 0.889 47 V CB 1.832 33.681 31.823 0.042 0.000 0.988 47 V HN 0.697 nan 8.190 nan 0.000 0.440 48 D N 3.561 123.998 120.400 0.062 0.000 2.396 48 D HA 0.383 5.024 4.640 0.000 0.000 0.225 48 D C 1.262 177.615 176.300 0.089 0.000 1.121 48 D CA 0.423 54.461 54.000 0.063 0.000 0.853 48 D CB 1.449 42.283 40.800 0.056 0.000 1.043 48 D HN 0.841 nan 8.370 nan 0.000 0.500 49 G N 3.684 112.530 108.800 0.076 0.000 2.535 49 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 49 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 49 G C 1.216 176.163 174.900 0.078 0.000 1.122 49 G CA 0.088 45.235 45.100 0.077 0.000 0.769 49 G HN 0.458 nan 8.290 nan 0.000 0.549 50 N N 0.197 118.941 118.700 0.073 0.000 2.412 50 N HA 0.052 4.792 4.740 0.000 0.000 0.184 50 N C 0.731 176.305 175.510 0.108 0.000 1.101 50 N CA 0.305 53.397 53.050 0.071 0.000 0.881 50 N CB 0.377 38.892 38.487 0.047 0.000 0.969 50 N HN 0.371 nan 8.380 nan 0.000 0.459 51 K N 1.677 122.156 120.400 0.132 0.000 2.168 51 K HA 0.087 4.407 4.320 0.000 0.000 0.258 51 K C 0.422 177.160 176.600 0.229 0.000 1.010 51 K CA -0.583 55.789 56.287 0.142 0.000 0.929 51 K CB 0.555 33.125 32.500 0.116 0.000 0.998 51 K HN 0.153 nan 8.250 nan 0.000 0.479 52 N N -0.377 118.431 118.700 0.179 0.000 2.327 52 N HA -0.064 4.676 4.740 0.000 0.000 0.257 52 N C 0.556 176.060 175.510 -0.010 0.000 1.281 52 N CA -0.399 52.764 53.050 0.187 0.000 0.942 52 N CB 0.094 38.648 38.487 0.111 0.000 1.199 52 N HN 0.578 nan 8.380 nan 0.000 0.532 53 W N 0.187 121.000 121.300 -0.812 0.000 2.317 53 W HA -0.203 4.457 4.660 -0.000 0.000 0.318 53 W C 2.092 178.338 176.519 -0.456 0.000 1.227 53 W CA 3.102 59.786 57.345 -1.101 0.000 1.269 53 W CB -1.479 27.037 29.460 -1.573 0.000 1.155 53 W HN 0.755 nan 8.180 nan 0.000 0.484 54 T N -2.170 112.301 114.554 -0.138 0.000 2.867 54 T HA -0.156 4.195 4.350 0.000 0.000 0.268 54 T C 1.564 176.234 174.700 -0.050 0.000 1.057 54 T CA 1.564 63.579 62.100 -0.143 0.000 1.136 54 T CB -0.492 68.288 68.868 -0.147 0.000 0.874 54 T HN 0.259 nan 8.240 nan 0.000 0.466 55 E N 1.195 121.390 120.200 -0.008 0.000 2.072 55 E HA -0.113 4.237 4.350 0.000 0.000 0.191 55 E C 2.604 179.234 176.600 0.050 0.000 0.985 55 E CA 0.991 57.404 56.400 0.023 0.000 0.801 55 E CB -0.162 29.564 29.700 0.043 0.000 0.750 55 E HN 0.626 nan 8.360 nan 0.000 0.452 56 Q N 0.592 120.446 119.800 0.090 0.000 2.079 56 Q HA -0.201 4.139 4.340 0.000 0.000 0.200 56 Q C 2.219 178.289 176.000 0.117 0.000 0.974 56 Q CA 1.196 57.081 55.803 0.136 0.000 0.840 56 Q CB -0.036 28.844 28.738 0.237 0.000 0.898 56 Q HN 0.301 nan 8.270 nan 0.000 0.430 57 E N 1.037 121.295 120.200 0.095 0.000 2.038 57 E HA -0.300 4.050 4.350 0.000 0.000 0.195 57 E C 2.075 178.692 176.600 0.029 0.000 1.000 57 E CA 1.445 57.880 56.400 0.059 0.000 0.803 57 E CB -0.016 29.664 29.700 -0.035 0.000 0.750 57 E HN 0.312 nan 8.360 nan 0.000 0.448 58 Q N 0.272 120.076 119.800 0.006 0.000 2.096 58 Q HA -0.186 4.155 4.340 0.000 0.000 0.204 58 Q C 2.249 178.259 176.000 0.016 0.000 0.982 58 Q CA 2.056 57.861 55.803 0.003 0.000 0.850 58 Q CB -0.264 28.470 28.738 -0.007 0.000 0.901 58 Q HN 0.203 nan 8.270 nan 0.000 0.422 59 S N -0.298 115.416 115.700 0.024 0.000 2.356 59 S HA -0.122 4.348 4.470 0.000 0.000 0.223 59 S C 1.863 176.471 174.600 0.015 0.000 1.032 59 S CA 1.312 59.525 58.200 0.021 0.000 1.005 59 S CB -0.300 62.918 63.200 0.030 0.000 0.867 59 S HN 0.495 nan 8.310 nan 0.000 0.449 60 I N 1.314 121.897 120.570 0.022 0.000 2.252 60 I HA -0.123 4.048 4.170 0.000 0.000 0.245 60 I C 2.166 178.291 176.117 0.013 0.000 1.102 60 I CA 0.692 61.993 61.300 0.000 0.000 1.385 60 I CB -0.251 37.752 38.000 0.006 0.000 1.064 60 I HN 0.317 nan 8.210 nan 0.000 0.414 61 L N 0.586 121.832 121.223 0.038 0.000 2.056 61 L HA -0.175 4.165 4.340 0.000 0.000 0.207 61 L C 2.521 179.424 176.870 0.055 0.000 1.078 61 L CA 1.916 56.794 54.840 0.063 0.000 0.749 61 L CB -1.156 40.936 42.059 0.054 0.000 0.901 61 L HN 0.371 nan 8.230 nan 0.000 0.433 62 E N -0.641 119.577 120.200 0.029 0.000 2.072 62 E HA -0.216 4.134 4.350 0.000 0.000 0.191 62 E C 2.086 178.690 176.600 0.006 0.000 0.985 62 E CA 0.797 57.209 56.400 0.020 0.000 0.801 62 E CB -0.033 29.674 29.700 0.012 0.000 0.750 62 E HN 0.595 nan 8.360 nan 0.000 0.452 63 Q N 0.197 119.995 119.800 -0.004 0.000 2.079 63 Q HA -0.102 4.238 4.340 0.000 0.000 0.200 63 Q C 2.205 178.181 176.000 -0.039 0.000 0.974 63 Q CA 1.573 57.364 55.803 -0.020 0.000 0.840 63 Q CB -0.066 28.657 28.738 -0.026 0.000 0.898 63 Q HN 0.202 nan 8.270 nan 0.000 0.430 64 T N 0.859 115.385 114.554 -0.046 0.000 2.777 64 T HA -0.109 4.242 4.350 0.000 0.000 0.266 64 T C 1.910 176.519 174.700 -0.152 0.000 1.040 64 T CA 1.153 63.193 62.100 -0.100 0.000 1.141 64 T CB -0.212 68.599 68.868 -0.095 0.000 0.868 64 T HN 0.373 nan 8.240 nan 0.000 0.444 65 A N 1.259 124.038 122.820 -0.068 0.000 1.930 65 A HA -0.054 4.266 4.320 0.000 0.000 0.217 65 A C 2.576 180.137 177.584 -0.038 0.000 1.175 65 A CA 1.713 53.729 52.037 -0.036 0.000 0.627 65 A CB -0.728 18.326 19.000 0.090 0.000 0.815 65 A HN 0.429 nan 8.150 nan 0.000 0.443 66 S N 0.048 115.731 115.700 -0.028 0.000 2.402 66 S HA -0.078 4.392 4.470 0.000 0.000 0.229 66 S C 2.156 176.735 174.600 -0.036 0.000 1.021 66 S CA 1.367 59.553 58.200 -0.022 0.000 0.974 66 S CB -0.165 63.026 63.200 -0.015 0.000 0.800 66 S HN 0.623 nan 8.310 nan 0.000 0.484 67 S N 1.218 116.884 115.700 -0.057 0.000 2.414 67 S HA 0.215 4.685 4.470 0.000 0.000 0.227 67 S C 1.654 176.211 174.600 -0.071 0.000 1.022 67 S CA 0.513 58.678 58.200 -0.059 0.000 0.958 67 S CB -0.115 63.045 63.200 -0.066 0.000 0.797 67 S HN 0.362 nan 8.310 nan 0.000 0.493 68 L N 0.442 121.598 121.223 -0.110 0.000 2.202 68 L HA 0.149 4.489 4.340 0.000 0.000 0.205 68 L C 0.293 177.129 176.870 -0.057 0.000 1.083 68 L CA 0.252 55.023 54.840 -0.114 0.000 0.790 68 L CB -0.214 41.703 42.059 -0.238 0.000 0.942 68 L HN 0.126 nan 8.230 nan 0.000 0.452 69 Q N 0.423 120.199 119.800 -0.039 0.000 2.459 69 Q HA -0.230 4.110 4.340 0.000 0.000 0.322 69 Q C 1.078 177.084 176.000 0.009 0.000 1.427 69 Q CA 0.922 56.720 55.803 -0.008 0.000 0.861 69 Q CB -1.858 26.875 28.738 -0.009 0.000 1.137 69 Q HN 0.755 nan 8.270 nan 0.000 0.394 70 G N -1.048 107.772 108.800 0.033 0.000 2.212 70 G HA2 -0.372 3.588 3.960 0.000 0.000 0.266 70 G HA3 -0.372 3.588 3.960 0.000 0.000 0.266 70 G C 0.267 175.199 174.900 0.053 0.000 0.978 70 G CA 0.909 46.041 45.100 0.053 0.000 0.632 70 G HN 0.898 nan 8.290 nan 0.000 0.537 71 S N -0.182 115.535 115.700 0.029 0.000 2.603 71 S HA 0.630 5.101 4.470 0.000 0.000 0.268 71 S C 0.523 175.152 174.600 0.048 0.000 1.317 71 S CA 0.143 58.358 58.200 0.025 0.000 1.012 71 S CB 0.855 64.057 63.200 0.002 0.000 0.926 71 S HN 0.501 nan 8.310 nan 0.000 0.539 72 Q N 0.534 120.364 119.800 0.050 0.000 2.240 72 Q HA 0.638 4.978 4.340 0.000 0.000 0.260 72 Q C -0.635 175.392 176.000 0.046 0.000 1.018 72 Q CA -1.095 54.750 55.803 0.070 0.000 0.898 72 Q CB 1.723 30.500 28.738 0.064 0.000 1.301 72 Q HN 0.649 nan 8.270 nan 0.000 0.469 73 V N -2.247 117.696 119.914 0.048 0.000 2.919 73 V HA 0.370 4.490 4.120 0.000 0.000 0.316 73 V C -0.470 175.647 176.094 0.038 0.000 1.077 73 V CA -0.674 61.641 62.300 0.025 0.000 0.977 73 V CB 1.826 33.633 31.823 -0.028 0.000 1.039 73 V HN 0.659 nan 8.190 nan 0.000 0.441 74 D N 1.815 122.255 120.400 0.067 0.000 2.305 74 D HA 0.362 5.002 4.640 0.000 0.000 0.206 74 D C 0.759 177.080 176.300 0.036 0.000 0.974 74 D CA 1.727 55.793 54.000 0.111 0.000 0.871 74 D CB 0.605 41.564 40.800 0.264 0.000 0.947 74 D HN 1.070 nan 8.370 nan 0.000 0.516 75 G N -0.923 107.787 108.800 -0.150 0.000 2.667 75 G HA2 0.479 4.439 3.960 0.000 0.000 0.294 75 G HA3 0.479 4.439 3.960 0.000 0.000 0.294 75 G C -1.784 172.660 174.900 -0.761 0.000 1.467 75 G CA -0.500 44.350 45.100 -0.416 0.000 0.852 75 G HN -0.094 nan 8.290 nan 0.000 0.521 76 V N 1.107 120.607 119.914 -0.690 0.000 2.443 76 V HA 0.592 4.712 4.120 0.000 0.000 0.293 76 V C -1.293 174.573 176.094 -0.380 0.000 1.021 76 V CA -0.709 61.300 62.300 -0.486 0.000 0.848 76 V CB 1.072 32.813 31.823 -0.138 0.000 0.998 76 V HN 0.548 nan 8.190 nan 0.000 0.424 77 F N 3.363 123.311 119.950 -0.004 0.000 2.427 77 F HA 0.524 5.051 4.527 0.000 0.000 0.348 77 F C 0.180 176.013 175.800 0.056 0.000 1.125 77 F CA -1.156 56.848 58.000 0.006 0.000 0.989 77 F CB 1.424 40.386 39.000 -0.062 0.000 1.165 77 F HN 0.444 nan 8.300 nan 0.000 0.442 78 C N 5.350 124.781 119.300 0.218 0.000 2.271 78 C HA 0.736 5.196 4.460 0.000 0.000 0.323 78 C C 0.785 175.824 174.990 0.082 0.000 1.245 78 C CA -0.405 58.682 59.018 0.114 0.000 1.548 78 C CB -0.498 27.237 27.740 -0.009 0.000 2.214 78 C HN 0.780 nan 8.230 nan 0.000 0.477 79 V N 3.678 123.646 119.914 0.091 0.000 3.111 79 V HA 0.532 4.652 4.120 0.000 0.000 0.343 79 V C 0.804 176.935 176.094 0.062 0.000 1.417 79 V CA 0.271 62.616 62.300 0.074 0.000 1.142 79 V CB -0.832 31.045 31.823 0.090 0.000 1.114 79 V HN 0.951 nan 8.190 nan 0.000 0.520 80 A N 0.606 123.442 122.820 0.026 0.000 2.346 80 A HA 0.823 5.143 4.320 0.000 0.000 0.252 80 A C 0.880 178.471 177.584 0.012 0.000 1.089 80 A CA 0.561 52.620 52.037 0.038 0.000 0.797 80 A CB -0.108 18.900 19.000 0.012 0.000 1.047 80 A HN 2.291 nan 8.150 nan 0.000 0.494 81 G N -1.257 107.566 108.800 0.037 0.000 2.640 81 G HA2 0.506 4.466 3.960 0.000 0.000 0.686 81 G HA3 0.506 4.466 3.960 0.000 0.000 0.686 81 G C -0.121 174.826 174.900 0.078 0.000 1.229 81 G CA -0.102 45.020 45.100 0.037 0.000 0.796 81 G HN 1.836 nan 8.290 nan 0.000 0.654 82 G N -0.687 108.161 108.800 0.081 0.000 3.122 82 G HA2 0.807 4.767 3.960 0.000 0.000 0.180 82 G HA3 0.807 4.767 3.960 0.000 0.000 0.180 82 G C -1.110 173.908 174.900 0.196 0.000 1.279 82 G CA -0.254 44.914 45.100 0.115 0.000 0.987 82 G HN 1.608 nan 8.290 nan 0.000 0.589 83 W N -0.622 120.632 121.300 -0.077 0.000 3.127 83 W HA 0.680 5.340 4.660 0.000 0.000 0.330 83 W C -0.895 175.535 176.519 -0.148 0.000 1.187 83 W CA -0.489 56.754 57.345 -0.170 0.000 1.198 83 W CB 1.981 31.239 29.460 -0.338 0.000 1.408 83 W HN 0.803 nan 8.180 nan 0.000 0.529 84 A N 3.275 125.447 122.820 -1.080 0.000 2.488 84 A HA 0.765 5.085 4.320 0.000 0.000 0.295 84 A C -0.612 175.962 177.584 -1.683 0.000 1.045 84 A CA -0.128 51.254 52.037 -1.093 0.000 0.703 84 A CB 0.971 19.667 19.000 -0.507 0.000 1.271 84 A HN 1.120 nan 8.150 nan 0.000 0.400 85 G N -0.077 107.778 108.800 -1.575 0.000 2.857 85 G HA2 0.903 4.863 3.960 0.000 0.000 0.217 85 G HA3 0.903 4.863 3.960 0.000 0.000 0.217 85 G C 0.382 175.094 174.900 -0.313 0.000 1.357 85 G CA -0.562 44.001 45.100 -0.896 0.000 1.033 85 G HN 2.400 nan 8.290 nan 0.000 0.571 86 G N -1.527 107.214 108.800 -0.099 0.000 2.841 86 G HA2 0.459 4.419 3.960 0.000 0.000 0.684 86 G HA3 0.459 4.419 3.960 0.000 0.000 0.684 86 G C -0.110 174.799 174.900 0.016 0.000 1.273 86 G CA 0.375 45.465 45.100 -0.017 0.000 0.811 86 G HN 1.703 nan 8.290 nan 0.000 0.631 87 S N 0.884 116.563 115.700 -0.034 0.000 2.671 87 S HA 0.780 5.250 4.470 0.000 0.000 0.272 87 S C 1.945 176.357 174.600 -0.314 0.000 1.174 87 S CA 0.543 58.667 58.200 -0.126 0.000 1.004 87 S CB 1.614 64.751 63.200 -0.105 0.000 1.077 87 S HN 2.298 nan 8.310 nan 0.000 0.553 88 A N 0.623 123.108 122.820 -0.558 0.000 2.121 88 A HA 0.056 4.376 4.320 0.000 0.000 0.218 88 A C 2.193 179.525 177.584 -0.420 0.000 1.154 88 A CA 1.381 52.837 52.037 -0.969 0.000 0.679 88 A CB -1.269 17.240 19.000 -0.820 0.000 0.795 88 A HN 1.179 nan 8.150 nan 0.000 0.458 89 S N 0.135 115.701 115.700 -0.223 0.000 2.528 89 S HA 0.072 4.542 4.470 0.000 0.000 0.219 89 S C 0.999 175.570 174.600 -0.048 0.000 0.985 89 S CA 0.353 58.489 58.200 -0.106 0.000 0.914 89 S CB -0.777 62.374 63.200 -0.081 0.000 0.776 89 S HN 0.717 nan 8.310 nan 0.000 0.526 90 S N 1.369 117.045 115.700 -0.038 0.000 2.560 90 S HA 0.246 4.716 4.470 0.000 0.000 0.284 90 S C 0.806 175.431 174.600 0.042 0.000 1.327 90 S CA -0.589 57.615 58.200 0.007 0.000 1.055 90 S CB 1.129 64.339 63.200 0.017 0.000 0.868 90 S HN 0.449 nan 8.310 nan 0.000 0.506 91 K N 0.981 121.394 120.400 0.021 0.000 2.152 91 K HA -0.141 4.179 4.320 0.000 0.000 0.206 91 K C 0.074 176.691 176.600 0.027 0.000 1.048 91 K CA 1.624 57.924 56.287 0.021 0.000 0.933 91 K CB -0.150 32.352 32.500 0.002 0.000 0.721 91 K HN 0.697 nan 8.250 nan 0.000 0.447 92 D N 0.232 120.643 120.400 0.019 0.000 2.491 92 D HA -0.021 4.619 4.640 0.000 0.000 0.228 92 D C 0.828 177.137 176.300 0.015 0.000 1.183 92 D CA -0.146 53.849 54.000 -0.010 0.000 0.827 92 D CB 0.056 40.825 40.800 -0.051 0.000 0.989 92 D HN 0.138 nan 8.370 nan 0.000 0.494 93 F N 1.737 121.639 119.950 -0.079 0.000 2.043 93 F HA -0.289 4.238 4.527 0.000 0.000 0.297 93 F C 1.857 177.605 175.800 -0.087 0.000 1.121 93 F CA 1.502 59.453 58.000 -0.082 0.000 1.199 93 F CB -0.579 38.386 39.000 -0.060 0.000 0.968 93 F HN -0.127 nan 8.300 nan 0.000 0.478 94 V N 1.064 120.716 119.914 -0.436 0.000 2.358 94 V HA -0.287 3.833 4.120 0.000 0.000 0.246 94 V C 2.558 178.456 176.094 -0.328 0.000 1.047 94 V CA 2.232 64.209 62.300 -0.538 0.000 1.035 94 V CB -0.895 30.744 31.823 -0.308 0.000 0.658 94 V HN 0.395 nan 8.190 nan 0.000 0.452 95 K N 0.390 120.668 120.400 -0.204 0.000 2.044 95 K HA -0.260 4.060 4.320 0.000 0.000 0.210 95 K C 1.961 178.440 176.600 -0.201 0.000 1.049 95 K CA 2.156 58.342 56.287 -0.169 0.000 0.927 95 K CB -0.188 32.242 32.500 -0.117 0.000 0.713 95 K HN 0.438 nan 8.250 nan 0.000 0.443 96 N N 0.434 119.009 118.700 -0.208 0.000 2.270 96 N HA -0.077 4.663 4.740 0.000 0.000 0.181 96 N C 1.569 176.925 175.510 -0.257 0.000 1.016 96 N CA 1.161 54.073 53.050 -0.231 0.000 0.870 96 N CB -0.336 38.011 38.487 -0.234 0.000 0.979 96 N HN 0.311 nan 8.380 nan 0.000 0.431 97 A N 0.846 123.485 122.820 -0.302 0.000 1.902 97 A HA -0.187 4.133 4.320 0.000 0.000 0.217 97 A C 2.029 179.443 177.584 -0.284 0.000 1.181 97 A CA 1.873 53.726 52.037 -0.307 0.000 0.623 97 A CB -0.726 17.997 19.000 -0.462 0.000 0.818 97 A HN 0.300 nan 8.150 nan 0.000 0.443 98 D N -0.160 120.069 120.400 -0.285 0.000 2.097 98 D HA -0.136 4.504 4.640 0.000 0.000 0.195 98 D C 1.834 177.928 176.300 -0.344 0.000 0.989 98 D CA 1.401 55.233 54.000 -0.281 0.000 0.827 98 D CB -0.214 40.448 40.800 -0.230 0.000 0.966 98 D HN 0.412 nan 8.370 nan 0.000 0.456 99 L N -0.400 120.645 121.223 -0.297 0.000 2.046 99 L HA -0.153 4.187 4.340 0.000 0.000 0.208 99 L C 2.477 179.162 176.870 -0.308 0.000 1.077 99 L CA 0.675 55.337 54.840 -0.298 0.000 0.747 99 L CB -0.392 41.530 42.059 -0.229 0.000 0.896 99 L HN 0.221 nan 8.230 nan 0.000 0.432 100 M N -0.729 118.713 119.600 -0.264 0.000 2.175 100 M HA -0.133 4.347 4.480 0.000 0.000 0.264 100 M C 2.331 178.465 176.300 -0.276 0.000 1.063 100 M CA 1.640 56.814 55.300 -0.209 0.000 1.119 100 M CB -0.722 31.796 32.600 -0.137 0.000 1.377 100 M HN 0.222 nan 8.290 nan 0.000 0.415 101 I N -0.009 120.353 120.570 -0.346 0.000 2.252 101 I HA -0.310 3.860 4.170 0.000 0.000 0.245 101 I C 2.257 177.942 176.117 -0.720 0.000 1.102 101 I CA 1.246 62.305 61.300 -0.402 0.000 1.385 101 I CB -0.340 37.462 38.000 -0.331 0.000 1.064 101 I HN 0.311 nan 8.210 nan 0.000 0.414 102 K N 0.384 120.172 120.400 -1.020 0.000 2.097 102 K HA -0.200 4.120 4.320 0.000 0.000 0.206 102 K C 2.159 178.349 176.600 -0.683 0.000 1.049 102 K CA 1.314 56.703 56.287 -1.496 0.000 0.933 102 K CB -0.111 31.581 32.500 -1.347 0.000 0.717 102 K HN 0.389 nan 8.250 nan 0.000 0.442 103 Q N -0.342 119.206 119.800 -0.420 0.000 2.096 103 Q HA -0.027 4.313 4.340 0.000 0.000 0.197 103 Q C 1.948 177.853 176.000 -0.157 0.000 0.964 103 Q CA 1.315 56.991 55.803 -0.213 0.000 0.838 103 Q CB 0.295 28.952 28.738 -0.135 0.000 0.906 103 Q HN 0.149 nan 8.270 nan 0.000 0.444 104 S N -0.610 114.987 115.700 -0.172 0.000 2.452 104 S HA 0.007 4.477 4.470 0.000 0.000 0.225 104 S C 2.022 176.559 174.600 -0.105 0.000 1.057 104 S CA 0.255 58.380 58.200 -0.125 0.000 0.949 104 S CB 0.216 63.340 63.200 -0.126 0.000 0.836 104 S HN 0.060 nan 8.310 nan 0.000 0.518 105 V N 0.734 120.574 119.914 -0.123 0.000 2.323 105 V HA -0.106 4.014 4.120 0.000 0.000 0.244 105 V C 2.008 178.139 176.094 0.061 0.000 1.041 105 V CA 1.350 63.637 62.300 -0.022 0.000 1.025 105 V CB -0.750 31.055 31.823 -0.031 0.000 0.656 105 V HN 0.502 nan 8.190 nan 0.000 0.451 106 W N 1.290 122.282 121.300 -0.514 0.000 2.335 106 W HA -0.197 4.463 4.660 -0.000 0.000 0.311 106 W C 3.084 179.574 176.519 -0.049 0.000 1.213 106 W CA 1.898 58.871 57.345 -0.619 0.000 1.274 106 W CB -1.561 27.373 29.460 -0.877 0.000 1.148 106 W HN 0.458 nan 8.180 nan 0.000 0.498 107 S N -0.949 114.796 115.700 0.075 0.000 2.356 107 S HA -0.165 4.305 4.470 0.000 0.000 0.223 107 S C 1.932 176.420 174.600 -0.187 0.000 1.032 107 S CA 1.602 59.685 58.200 -0.196 0.000 1.005 107 S CB -1.008 61.880 63.200 -0.520 0.000 0.867 107 S HN 0.095 nan 8.310 nan 0.000 0.449 108 S N 2.415 118.072 115.700 -0.070 0.000 2.382 108 S HA 0.076 4.546 4.470 0.000 0.000 0.228 108 S C 2.307 176.969 174.600 0.103 0.000 1.027 108 S CA 1.086 59.285 58.200 -0.001 0.000 0.991 108 S CB -0.818 62.400 63.200 0.029 0.000 0.823 108 S HN 0.785 nan 8.310 nan 0.000 0.469 109 A N 1.213 124.165 122.820 0.219 0.000 1.898 109 A HA 0.043 4.363 4.320 0.000 0.000 0.216 109 A C 2.044 179.755 177.584 0.211 0.000 1.181 109 A CA 0.981 53.173 52.037 0.258 0.000 0.620 109 A CB -0.583 18.703 19.000 0.476 0.000 0.819 109 A HN 0.485 nan 8.150 nan 0.000 0.442 110 I N -0.343 120.399 120.570 0.287 0.000 2.394 110 I HA -0.218 3.952 4.170 0.000 0.000 0.251 110 I C 2.892 179.154 176.117 0.241 0.000 1.136 110 I CA 0.847 62.311 61.300 0.272 0.000 1.425 110 I CB -0.239 38.005 38.000 0.405 0.000 1.079 110 I HN 0.355 nan 8.210 nan 0.000 0.425 111 A N 0.804 123.762 122.820 0.229 0.000 1.933 111 A HA -0.133 4.187 4.320 0.000 0.000 0.218 111 A C 2.543 180.200 177.584 0.120 0.000 1.175 111 A CA 1.730 53.888 52.037 0.202 0.000 0.628 111 A CB -0.700 18.376 19.000 0.127 0.000 0.814 111 A HN 0.412 nan 8.150 nan 0.000 0.444 112 A N -0.255 122.623 122.820 0.097 0.000 1.930 112 A HA -0.132 4.188 4.320 0.000 0.000 0.217 112 A C 2.067 179.678 177.584 0.045 0.000 1.175 112 A CA 2.248 54.322 52.037 0.062 0.000 0.627 112 A CB -0.377 18.658 19.000 0.057 0.000 0.815 112 A HN 0.430 nan 8.150 nan 0.000 0.443 113 K N 0.017 120.449 120.400 0.053 0.000 2.097 113 K HA 0.030 4.350 4.320 0.000 0.000 0.206 113 K C 1.708 178.322 176.600 0.024 0.000 1.049 113 K CA 1.207 57.506 56.287 0.019 0.000 0.933 113 K CB -0.523 31.986 32.500 0.016 0.000 0.717 113 K HN 0.466 nan 8.250 nan 0.000 0.442 114 L N -0.250 121.020 121.223 0.079 0.000 2.083 114 L HA -0.143 4.197 4.340 0.000 0.000 0.209 114 L C 2.370 179.290 176.870 0.084 0.000 1.083 114 L CA 1.256 56.170 54.840 0.122 0.000 0.752 114 L CB -0.519 41.631 42.059 0.151 0.000 0.899 114 L HN 0.269 nan 8.230 nan 0.000 0.433 115 A N -0.955 121.894 122.820 0.048 0.000 1.898 115 A HA -0.223 4.097 4.320 0.000 0.000 0.216 115 A C 2.419 179.998 177.584 -0.008 0.000 1.181 115 A CA 2.158 54.209 52.037 0.024 0.000 0.620 115 A CB -0.913 18.099 19.000 0.020 0.000 0.819 115 A HN 0.356 nan 8.150 nan 0.000 0.442 116 T N -1.087 113.453 114.554 -0.025 0.000 2.803 116 T HA -0.123 4.228 4.350 0.000 0.000 0.269 116 T C 1.801 176.442 174.700 -0.098 0.000 1.052 116 T CA 2.413 64.484 62.100 -0.049 0.000 1.136 116 T CB -0.410 68.430 68.868 -0.048 0.000 0.864 116 T HN 0.482 nan 8.240 nan 0.000 0.467 117 T N -0.192 114.261 114.554 -0.169 0.000 3.009 117 T HA 0.075 4.425 4.350 0.000 0.000 0.258 117 T C 1.287 175.677 174.700 -0.517 0.000 1.063 117 T CA 0.700 62.573 62.100 -0.377 0.000 1.139 117 T CB -0.061 68.476 68.868 -0.551 0.000 0.890 117 T HN 0.513 nan 8.240 nan 0.000 0.471 118 H N -0.991 118.074 119.070 -0.009 0.000 3.241 118 H HA 0.359 4.915 4.556 0.000 0.000 0.260 118 H C 0.112 175.433 175.328 -0.012 0.000 1.084 118 H CA -0.567 55.474 56.048 -0.011 0.000 1.203 118 H CB 0.252 30.005 29.762 -0.015 0.000 1.524 118 H HN 0.191 nan 8.280 nan 0.000 0.521 119 L N 2.913 124.180 121.223 0.074 0.000 2.416 119 L HA 0.148 4.489 4.340 0.000 0.000 0.272 119 L C 0.413 177.305 176.870 0.037 0.000 1.161 119 L CA -0.106 54.759 54.840 0.043 0.000 0.845 119 L CB 0.523 42.594 42.059 0.020 0.000 1.119 119 L HN -0.112 nan 8.230 nan 0.000 0.464 120 K N 5.374 125.799 120.400 0.043 0.000 2.276 120 K HA 0.227 4.547 4.320 0.000 0.000 0.259 120 K C -2.255 174.366 176.600 0.035 0.000 1.001 120 K CA -1.418 54.894 56.287 0.041 0.000 0.927 120 K CB -0.029 32.502 32.500 0.052 0.000 0.969 120 K HN 0.474 nan 8.250 nan 0.000 0.490 121 P HA -0.023 nan 4.420 nan 0.000 0.268 121 P C 0.426 177.747 177.300 0.035 0.000 1.205 121 P CA 0.644 63.759 63.100 0.025 0.000 0.771 121 P CB 0.609 32.321 31.700 0.020 0.000 0.858 122 G N 1.566 110.387 108.800 0.034 0.000 2.179 122 G HA2 -0.186 3.774 3.960 0.000 0.000 0.260 122 G HA3 -0.186 3.774 3.960 0.000 0.000 0.260 122 G C 0.678 175.616 174.900 0.063 0.000 0.977 122 G CA -0.041 45.086 45.100 0.044 0.000 0.641 122 G HN 0.879 nan 8.290 nan 0.000 0.533 123 G N -0.899 107.938 108.800 0.061 0.000 2.621 123 G HA2 0.631 4.591 3.960 0.000 0.000 0.271 123 G HA3 0.631 4.591 3.960 0.000 0.000 0.271 123 G C -0.350 174.599 174.900 0.083 0.000 1.236 123 G CA 0.070 45.217 45.100 0.078 0.000 0.958 123 G HN 1.141 nan 8.290 nan 0.000 0.512 124 L N -0.588 120.700 121.223 0.109 0.000 2.365 124 L HA 0.739 5.079 4.340 0.000 0.000 0.273 124 L C -1.077 175.860 176.870 0.112 0.000 1.000 124 L CA -0.967 53.958 54.840 0.141 0.000 0.819 124 L CB 1.932 44.156 42.059 0.275 0.000 1.284 124 L HN 0.415 nan 8.230 nan 0.000 0.418 125 L N 4.754 126.037 121.223 0.100 0.000 2.325 125 L HA 0.592 4.932 4.340 0.000 0.000 0.281 125 L C -1.046 175.912 176.870 0.147 0.000 1.004 125 L CA 0.060 54.954 54.840 0.089 0.000 0.823 125 L CB 1.309 43.397 42.059 0.049 0.000 1.236 125 L HN 0.771 nan 8.230 nan 0.000 0.415 126 Q N 5.647 125.589 119.800 0.236 0.000 2.333 126 Q HA 0.560 4.900 4.340 0.000 0.000 0.267 126 Q C -1.990 174.111 176.000 0.169 0.000 1.012 126 Q CA -0.543 55.399 55.803 0.231 0.000 0.824 126 Q CB 1.859 30.808 28.738 0.351 0.000 1.290 126 Q HN 0.856 nan 8.270 nan 0.000 0.449 127 L N 1.406 122.694 121.223 0.108 0.000 2.279 127 L HA 0.631 4.971 4.340 0.000 0.000 0.262 127 L C -0.222 176.695 176.870 0.078 0.000 1.019 127 L CA -0.973 53.916 54.840 0.081 0.000 0.823 127 L CB 2.430 44.526 42.059 0.061 0.000 1.358 127 L HN 0.551 nan 8.230 nan 0.000 0.432 128 T N 0.433 115.026 114.554 0.066 0.000 2.791 128 T HA 0.503 4.853 4.350 0.000 0.000 0.288 128 T C 0.283 175.035 174.700 0.087 0.000 0.999 128 T CA -0.444 61.700 62.100 0.073 0.000 0.952 128 T CB 1.638 70.544 68.868 0.064 0.000 0.938 128 T HN 0.784 nan 8.240 nan 0.000 0.444 129 G N 1.676 110.554 108.800 0.129 0.000 2.882 129 G HA2 0.771 4.731 3.960 0.000 0.000 0.164 129 G HA3 0.771 4.731 3.960 0.000 0.000 0.164 129 G C -0.854 174.171 174.900 0.208 0.000 1.429 129 G CA -0.631 44.625 45.100 0.260 0.000 1.059 129 G HN 0.975 nan 8.290 nan 0.000 0.581 130 A N -2.289 120.741 122.820 0.350 0.000 2.485 130 A HA 0.671 4.991 4.320 0.000 0.000 0.285 130 A C 0.630 178.345 177.584 0.219 0.000 1.045 130 A CA 0.608 52.753 52.037 0.179 0.000 0.792 130 A CB 1.101 20.092 19.000 -0.016 0.000 1.307 130 A HN 1.667 nan 8.150 nan 0.000 0.406 131 A N 1.940 124.851 122.820 0.152 0.000 1.940 131 A HA 0.147 4.467 4.320 0.000 0.000 0.219 131 A C 2.302 179.959 177.584 0.123 0.000 1.176 131 A CA 2.684 54.790 52.037 0.115 0.000 0.631 131 A CB -0.673 18.366 19.000 0.064 0.000 0.814 131 A HN 2.093 nan 8.150 nan 0.000 0.446 132 A N -0.285 122.617 122.820 0.136 0.000 1.972 132 A HA 0.177 4.497 4.320 0.000 0.000 0.219 132 A C 2.316 179.971 177.584 0.119 0.000 1.169 132 A CA 1.804 53.920 52.037 0.133 0.000 0.635 132 A CB -0.824 18.288 19.000 0.188 0.000 0.810 132 A HN 1.154 nan 8.150 nan 0.000 0.446 133 A N -1.216 121.664 122.820 0.101 0.000 2.239 133 A HA 0.086 4.406 4.320 0.000 0.000 0.209 133 A C 1.743 179.383 177.584 0.093 0.000 1.171 133 A CA 1.097 53.147 52.037 0.022 0.000 0.768 133 A CB -0.430 18.444 19.000 -0.210 0.000 0.790 133 A HN 0.403 nan 8.150 nan 0.000 0.478 134 M N -0.575 119.113 119.600 0.146 0.000 2.619 134 M HA 0.100 4.580 4.480 0.000 0.000 0.251 134 M C 1.003 177.351 176.300 0.080 0.000 1.106 134 M CA 0.630 56.007 55.300 0.129 0.000 1.086 134 M CB -1.101 31.557 32.600 0.097 0.000 1.465 134 M HN 0.391 nan 8.290 nan 0.000 0.506 135 G N -0.338 108.503 108.800 0.068 0.000 2.727 135 G HA2 0.612 4.572 3.960 0.000 0.000 0.289 135 G HA3 0.612 4.572 3.960 0.000 0.000 0.289 135 G C -2.991 171.937 174.900 0.047 0.000 1.418 135 G CA -0.906 44.225 45.100 0.051 0.000 0.818 135 G HN -0.035 nan 8.290 nan 0.000 0.486 136 P HA 0.239 nan 4.420 nan 0.000 0.267 136 P C 0.021 177.349 177.300 0.048 0.000 1.200 136 P CA 0.184 63.305 63.100 0.035 0.000 0.772 136 P CB 0.778 32.492 31.700 0.024 0.000 0.855 137 T N -1.215 113.372 114.554 0.055 0.000 3.585 137 T HA 0.265 4.615 4.350 0.000 0.000 0.252 137 T C -1.785 172.954 174.700 0.065 0.000 1.382 137 T CA -1.619 60.530 62.100 0.082 0.000 1.584 137 T CB 0.419 69.367 68.868 0.134 0.000 0.892 137 T HN 0.191 nan 8.240 nan 0.000 0.671 138 P HA -0.155 nan 4.420 nan 0.000 0.219 138 P C 1.575 178.879 177.300 0.007 0.000 1.146 138 P CA 1.110 64.212 63.100 0.003 0.000 0.808 138 P CB 0.101 31.796 31.700 -0.009 0.000 0.779 139 S N -0.754 114.973 115.700 0.044 0.000 2.558 139 S HA 0.085 4.555 4.470 0.000 0.000 0.217 139 S C 1.262 175.920 174.600 0.096 0.000 0.975 139 S CA -0.136 58.099 58.200 0.059 0.000 0.912 139 S CB -0.854 62.390 63.200 0.074 0.000 0.776 139 S HN 0.283 nan 8.310 nan 0.000 0.526 140 M N -0.588 119.083 119.600 0.118 0.000 4.012 140 M HA 0.479 4.959 4.480 0.000 0.000 0.458 140 M C -0.256 176.128 176.300 0.140 0.000 2.038 140 M CA -0.312 55.063 55.300 0.124 0.000 0.479 140 M CB -0.194 32.570 32.600 0.272 0.000 1.517 140 M HN -0.082 nan 8.290 nan 0.000 0.525 141 I N 0.836 121.478 120.570 0.120 0.000 2.208 141 I HA -0.140 4.030 4.170 0.000 0.000 0.245 141 I C 2.402 178.620 176.117 0.168 0.000 1.097 141 I CA 2.216 63.608 61.300 0.154 0.000 1.363 141 I CB -0.333 37.766 38.000 0.164 0.000 1.051 141 I HN 0.817 nan 8.210 nan 0.000 0.413 142 G N -0.090 108.802 108.800 0.154 0.000 2.418 142 G HA2 -0.326 3.634 3.960 0.000 0.000 0.217 142 G HA3 -0.326 3.634 3.960 0.000 0.000 0.217 142 G C 1.639 176.533 174.900 -0.009 0.000 1.158 142 G CA 0.670 45.775 45.100 0.008 0.000 0.771 142 G HN 0.354 nan 8.290 nan 0.000 0.545 143 Y N 2.024 122.247 120.300 -0.127 0.000 2.181 143 Y HA -0.040 4.510 4.550 0.000 0.000 0.288 143 Y C 2.754 178.630 175.900 -0.040 0.000 1.146 143 Y CA 1.580 59.619 58.100 -0.103 0.000 1.164 143 Y CB -0.574 37.840 38.460 -0.076 0.000 0.982 143 Y HN 0.119 nan 8.280 nan 0.000 0.515 144 G N 0.105 108.928 108.800 0.040 0.000 2.418 144 G HA2 -0.273 3.688 3.960 0.000 0.000 0.217 144 G HA3 -0.273 3.688 3.960 0.000 0.000 0.217 144 G C 1.648 176.471 174.900 -0.127 0.000 1.158 144 G CA 1.245 46.312 45.100 -0.055 0.000 0.771 144 G HN 0.429 nan 8.290 nan 0.000 0.545 145 M N 0.759 120.316 119.600 -0.072 0.000 2.067 145 M HA -0.039 4.442 4.480 0.000 0.000 0.260 145 M C 3.118 179.341 176.300 -0.129 0.000 1.069 145 M CA 1.532 56.786 55.300 -0.075 0.000 1.117 145 M CB -0.419 32.158 32.600 -0.038 0.000 1.334 145 M HN 0.320 nan 8.290 nan 0.000 0.407 146 A N 0.444 123.165 122.820 -0.165 0.000 1.883 146 A HA -0.166 4.154 4.320 0.000 0.000 0.217 146 A C 2.186 179.625 177.584 -0.241 0.000 1.186 146 A CA 1.574 53.498 52.037 -0.188 0.000 0.624 146 A CB -0.488 18.387 19.000 -0.208 0.000 0.822 146 A HN 0.289 nan 8.150 nan 0.000 0.444 147 K N -0.175 119.996 120.400 -0.382 0.000 2.148 147 K HA 0.005 4.325 4.320 0.000 0.000 0.204 147 K C 2.195 178.457 176.600 -0.564 0.000 1.050 147 K CA 1.221 57.221 56.287 -0.478 0.000 0.942 147 K CB -0.740 31.373 32.500 -0.644 0.000 0.724 147 K HN 0.466 nan 8.250 nan 0.000 0.446 148 A N 1.355 123.928 122.820 -0.411 0.000 1.972 148 A HA -0.061 4.259 4.320 0.000 0.000 0.219 148 A C 2.373 179.895 177.584 -0.103 0.000 1.169 148 A CA 1.839 53.703 52.037 -0.289 0.000 0.635 148 A CB -0.441 18.481 19.000 -0.131 0.000 0.810 148 A HN 0.282 nan 8.150 nan 0.000 0.446 149 A N -0.551 122.220 122.820 -0.081 0.000 1.930 149 A HA 0.031 4.351 4.320 0.000 0.000 0.217 149 A C 2.172 179.799 177.584 0.071 0.000 1.175 149 A CA 1.671 53.720 52.037 0.020 0.000 0.627 149 A CB -0.780 18.227 19.000 0.012 0.000 0.815 149 A HN 0.373 nan 8.150 nan 0.000 0.443 150 V N -0.319 119.597 119.914 0.004 0.000 2.427 150 V HA -0.271 3.849 4.120 0.000 0.000 0.248 150 V C 2.225 178.417 176.094 0.164 0.000 1.051 150 V CA 2.114 64.452 62.300 0.064 0.000 1.048 150 V CB -1.194 30.642 31.823 0.022 0.000 0.666 150 V HN 0.724 nan 8.190 nan 0.000 0.456 151 H N -1.474 117.610 119.070 0.024 0.000 2.357 151 H HA -0.167 4.389 4.556 0.000 0.000 0.301 151 H C 2.410 177.756 175.328 0.031 0.000 1.082 151 H CA 1.460 57.520 56.048 0.019 0.000 1.342 151 H CB 0.026 29.799 29.762 0.018 0.000 1.389 151 H HN 0.463 nan 8.280 nan 0.000 0.511 152 H N 0.960 120.105 119.070 0.125 0.000 2.357 152 H HA -0.109 4.447 4.556 0.000 0.000 0.301 152 H C 2.335 177.697 175.328 0.057 0.000 1.082 152 H CA 1.080 57.172 56.048 0.072 0.000 1.342 152 H CB -0.031 29.761 29.762 0.050 0.000 1.389 152 H HN 0.261 nan 8.280 nan 0.000 0.511 153 L N 1.076 122.380 121.223 0.135 0.000 2.043 153 L HA -0.166 4.174 4.340 0.000 0.000 0.212 153 L C 2.295 179.166 176.870 0.003 0.000 1.075 153 L CA 2.184 57.075 54.840 0.085 0.000 0.752 153 L CB -1.079 41.049 42.059 0.115 0.000 0.891 153 L HN 0.177 nan 8.230 nan 0.000 0.432 154 T N -0.678 113.881 114.554 0.008 0.000 2.684 154 T HA -0.199 4.151 4.350 0.000 0.000 0.267 154 T C 2.053 176.710 174.700 -0.072 0.000 1.036 154 T CA 1.866 63.954 62.100 -0.020 0.000 1.148 154 T CB -0.567 68.295 68.868 -0.011 0.000 0.863 154 T HN 0.731 nan 8.240 nan 0.000 0.436 155 S N 1.208 116.830 115.700 -0.130 0.000 2.382 155 S HA -0.090 4.380 4.470 0.000 0.000 0.228 155 S C 2.303 176.804 174.600 -0.166 0.000 1.027 155 S CA 1.439 59.540 58.200 -0.166 0.000 0.991 155 S CB -0.570 62.489 63.200 -0.236 0.000 0.823 155 S HN 0.350 nan 8.310 nan 0.000 0.469 156 S N 2.018 117.599 115.700 -0.199 0.000 2.368 156 S HA 0.178 4.648 4.470 0.000 0.000 0.224 156 S C 1.820 176.386 174.600 -0.056 0.000 1.029 156 S CA 1.239 59.370 58.200 -0.115 0.000 0.988 156 S CB -0.567 62.593 63.200 -0.067 0.000 0.838 156 S HN 0.467 nan 8.310 nan 0.000 0.462 157 L N 1.133 122.331 121.223 -0.043 0.000 2.083 157 L HA -0.109 4.231 4.340 0.000 0.000 0.209 157 L C 2.668 179.521 176.870 -0.029 0.000 1.083 157 L CA 1.146 55.972 54.840 -0.024 0.000 0.752 157 L CB -0.597 41.456 42.059 -0.009 0.000 0.899 157 L HN 0.317 nan 8.230 nan 0.000 0.433 158 A N 0.041 122.836 122.820 -0.042 0.000 2.067 158 A HA 0.152 4.473 4.320 0.000 0.000 0.219 158 A C 1.448 179.010 177.584 -0.037 0.000 1.158 158 A CA 0.830 52.842 52.037 -0.041 0.000 0.661 158 A CB -0.487 18.481 19.000 -0.053 0.000 0.801 158 A HN 0.325 nan 8.150 nan 0.000 0.452 159 A N 0.207 123.003 122.820 -0.039 0.000 2.366 159 A HA 0.434 4.754 4.320 0.000 0.000 0.249 159 A C 0.324 177.894 177.584 -0.023 0.000 1.084 159 A CA -0.399 51.619 52.037 -0.032 0.000 0.794 159 A CB 0.106 19.086 19.000 -0.034 0.000 1.034 159 A HN 0.468 nan 8.150 nan 0.000 0.491 160 K N 0.783 121.172 120.400 -0.019 0.000 2.414 160 K HA 0.145 4.465 4.320 0.000 0.000 0.272 160 K C -0.481 176.111 176.600 -0.014 0.000 0.993 160 K CA 0.379 56.657 56.287 -0.015 0.000 0.964 160 K CB 0.165 32.658 32.500 -0.012 0.000 0.925 160 K HN 0.696 nan 8.250 nan 0.000 0.487 161 D N 0.550 120.942 120.400 -0.013 0.000 3.012 161 D HA -0.161 4.480 4.640 0.000 0.000 0.222 161 D C 0.830 177.121 176.300 -0.015 0.000 1.167 161 D CA 1.488 55.480 54.000 -0.014 0.000 0.854 161 D CB -1.361 39.432 40.800 -0.012 0.000 1.107 161 D HN 0.670 nan 8.370 nan 0.000 0.421 162 S N -1.194 114.497 115.700 -0.016 0.000 2.461 162 S HA 0.241 4.711 4.470 0.000 0.000 0.228 162 S C 1.843 176.433 174.600 -0.018 0.000 1.005 162 S CA 1.569 59.760 58.200 -0.016 0.000 0.942 162 S CB 0.935 64.125 63.200 -0.017 0.000 0.776 162 S HN 0.881 nan 8.310 nan 0.000 0.514 163 G N 0.531 109.320 108.800 -0.019 0.000 2.284 163 G HA2 -0.146 3.814 3.960 0.000 0.000 0.201 163 G HA3 -0.146 3.814 3.960 0.000 0.000 0.201 163 G C -0.020 174.867 174.900 -0.022 0.000 0.998 163 G CA -0.131 44.955 45.100 -0.024 0.000 0.651 163 G HN 0.455 nan 8.290 nan 0.000 0.489 164 L N 3.151 124.365 121.223 -0.016 0.000 2.467 164 L HA 0.322 4.662 4.340 0.000 0.000 0.270 164 L C -0.927 175.937 176.870 -0.011 0.000 1.205 164 L CA -1.472 53.361 54.840 -0.011 0.000 0.828 164 L CB 0.184 42.240 42.059 -0.006 0.000 1.101 164 L HN 0.099 nan 8.230 nan 0.000 0.479 165 P HA -0.008 nan 4.420 nan 0.000 0.270 165 P C -1.043 176.257 177.300 0.000 0.000 1.223 165 P CA -0.418 62.680 63.100 -0.004 0.000 0.785 165 P CB 0.404 32.105 31.700 0.002 0.000 0.923 166 D N 1.913 122.313 120.400 0.001 0.000 2.488 166 D HA -0.054 4.586 4.640 0.000 0.000 0.238 166 D C 1.177 177.481 176.300 0.007 0.000 1.138 166 D CA 0.674 54.675 54.000 0.002 0.000 0.873 166 D CB -0.337 40.464 40.800 0.002 0.000 1.183 166 D HN 0.369 nan 8.370 nan 0.000 0.458 167 N N -0.157 118.546 118.700 0.005 0.000 2.778 167 N HA -0.200 4.540 4.740 0.000 0.000 0.249 167 N C -0.220 175.298 175.510 0.013 0.000 1.069 167 N CA 1.058 54.113 53.050 0.009 0.000 0.831 167 N CB -1.078 37.417 38.487 0.014 0.000 1.142 167 N HN 0.544 nan 8.380 nan 0.000 0.573 168 S N -0.671 115.036 115.700 0.012 0.000 2.645 168 S HA 0.761 5.231 4.470 0.000 0.000 0.266 168 S C 0.303 174.907 174.600 0.006 0.000 1.258 168 S CA -0.023 58.187 58.200 0.017 0.000 0.990 168 S CB 2.586 65.796 63.200 0.017 0.000 0.967 168 S HN 0.452 nan 8.310 nan 0.000 0.556 169 A N 0.206 123.032 122.820 0.009 0.000 2.435 169 A HA 0.771 5.091 4.320 0.000 0.000 0.304 169 A C -0.924 176.654 177.584 -0.010 0.000 1.064 169 A CA -0.832 51.195 52.037 -0.016 0.000 0.727 169 A CB 1.776 20.753 19.000 -0.038 0.000 1.284 169 A HN 1.408 nan 8.150 nan 0.000 0.415 170 V N 3.250 123.144 119.914 -0.033 0.000 2.487 170 V HA 0.740 4.861 4.120 0.000 0.000 0.298 170 V C -1.281 174.774 176.094 -0.064 0.000 1.028 170 V CA -0.519 61.768 62.300 -0.021 0.000 0.860 170 V CB 1.085 32.900 31.823 -0.013 0.000 0.991 170 V HN 0.764 nan 8.190 nan 0.000 0.427 171 L N 5.498 126.686 121.223 -0.058 0.000 2.386 171 L HA 0.664 5.004 4.340 0.000 0.000 0.271 171 L C -0.379 176.465 176.870 -0.042 0.000 0.993 171 L CA -0.447 54.320 54.840 -0.122 0.000 0.819 171 L CB 2.655 44.546 42.059 -0.280 0.000 1.294 171 L HN 0.510 nan 8.230 nan 0.000 0.414 172 T N 3.740 118.261 114.554 -0.055 0.000 2.809 172 T HA 0.529 4.879 4.350 0.000 0.000 0.284 172 T C -0.182 174.512 174.700 -0.010 0.000 0.992 172 T CA -0.384 61.709 62.100 -0.012 0.000 0.957 172 T CB 1.094 69.948 68.868 -0.024 0.000 0.942 172 T HN 0.455 nan 8.240 nan 0.000 0.439 173 I N 0.781 121.378 120.570 0.045 0.000 2.532 173 I HA 0.638 4.808 4.170 0.000 0.000 0.292 173 I C -0.263 175.886 176.117 0.052 0.000 1.014 173 I CA -0.756 60.581 61.300 0.063 0.000 1.340 173 I CB 0.913 38.977 38.000 0.107 0.000 1.422 173 I HN 0.545 nan 8.210 nan 0.000 0.528 174 M N 6.484 126.111 119.600 0.045 0.000 2.067 174 M HA 0.359 4.839 4.480 0.000 0.000 0.214 174 M C -2.724 173.600 176.300 0.039 0.000 0.891 174 M CA -1.362 53.967 55.300 0.049 0.000 0.697 174 M CB 1.282 33.901 32.600 0.031 0.000 1.616 174 M HN 0.389 nan 8.290 nan 0.000 0.354 175 P HA 0.160 nan 4.420 nan 0.000 0.280 175 P C 0.627 177.914 177.300 -0.021 0.000 1.244 175 P CA -0.223 62.880 63.100 0.005 0.000 0.784 175 P CB 2.115 33.815 31.700 0.001 0.000 0.913 176 V N 2.743 122.633 119.914 -0.040 0.000 2.323 176 V HA -0.044 4.076 4.120 0.000 0.000 0.244 176 V C 1.057 177.074 176.094 -0.128 0.000 1.041 176 V CA 1.910 64.175 62.300 -0.060 0.000 1.025 176 V CB -0.628 31.168 31.823 -0.046 0.000 0.656 176 V HN 0.642 nan 8.190 nan 0.000 0.451 177 T N 1.075 115.525 114.554 -0.173 0.000 3.011 177 T HA 0.559 4.909 4.350 0.000 0.000 0.303 177 T C -0.838 173.659 174.700 -0.340 0.000 0.997 177 T CA -0.267 61.631 62.100 -0.336 0.000 1.007 177 T CB 1.784 70.371 68.868 -0.470 0.000 1.017 177 T HN -0.018 nan 8.240 nan 0.000 0.443 178 L N 2.286 123.292 121.223 -0.362 0.000 2.331 178 L HA 0.522 4.862 4.340 0.000 0.000 0.275 178 L C 0.069 176.732 176.870 -0.346 0.000 1.022 178 L CA -1.046 53.644 54.840 -0.250 0.000 0.812 178 L CB 1.342 43.314 42.059 -0.146 0.000 1.257 178 L HN 0.550 nan 8.230 nan 0.000 0.435 179 D N 2.249 122.571 120.400 -0.128 0.000 2.374 179 D HA 0.187 4.827 4.640 0.000 0.000 0.240 179 D C -0.379 175.919 176.300 -0.004 0.000 1.229 179 D CA 0.006 54.020 54.000 0.024 0.000 0.895 179 D CB 0.592 41.505 40.800 0.187 0.000 1.046 179 D HN 0.589 nan 8.370 nan 0.000 0.498 180 T N 0.925 115.450 114.554 -0.048 0.000 2.916 180 T HA 0.506 4.856 4.350 0.000 0.000 0.292 180 T C -2.021 172.703 174.700 0.039 0.000 1.064 180 T CA -1.805 60.289 62.100 -0.009 0.000 1.011 180 T CB 1.890 70.730 68.868 -0.046 0.000 1.152 180 T HN -0.103 nan 8.240 nan 0.000 0.510 181 P HA -0.062 nan 4.420 nan 0.000 0.215 181 P C 1.855 179.162 177.300 0.012 0.000 1.153 181 P CA 1.062 64.182 63.100 0.032 0.000 0.853 181 P CB -0.021 31.692 31.700 0.021 0.000 0.788 182 M N -1.142 118.476 119.600 0.030 0.000 2.159 182 M HA -0.123 4.357 4.480 0.000 0.000 0.263 182 M C 1.588 177.953 176.300 0.108 0.000 1.063 182 M CA 1.595 56.940 55.300 0.074 0.000 1.110 182 M CB -1.716 30.991 32.600 0.177 0.000 1.374 182 M HN -0.008 nan 8.290 nan 0.000 0.411 183 N N 0.175 118.909 118.700 0.057 0.000 2.188 183 N HA -0.079 4.661 4.740 0.000 0.000 0.184 183 N C 1.737 177.418 175.510 0.285 0.000 1.018 183 N CA 0.927 54.006 53.050 0.048 0.000 0.858 183 N CB -0.250 38.007 38.487 -0.384 0.000 0.989 183 N HN 0.402 nan 8.380 nan 0.000 0.426 184 R N 0.826 121.493 120.500 0.278 0.000 2.148 184 R HA -0.030 4.310 4.340 0.000 0.000 0.227 184 R C 2.065 178.411 176.300 0.077 0.000 1.103 184 R CA 0.846 57.111 56.100 0.275 0.000 0.983 184 R CB 0.025 30.444 30.300 0.198 0.000 0.874 184 R HN 0.246 nan 8.270 nan 0.000 0.451 185 K N 0.018 120.362 120.400 -0.094 0.000 2.098 185 K HA -0.111 4.209 4.320 0.000 0.000 0.203 185 K C 1.367 177.728 176.600 -0.399 0.000 1.051 185 K CA 1.003 57.068 56.287 -0.371 0.000 0.957 185 K CB 0.041 32.121 32.500 -0.701 0.000 0.738 185 K HN 0.163 nan 8.250 nan 0.000 0.447 186 W N 0.151 121.488 121.300 0.062 0.000 2.863 186 W HA 0.181 4.841 4.660 0.000 0.000 0.258 186 W C 1.168 177.725 176.519 0.064 0.000 1.298 186 W CA -0.347 57.023 57.345 0.041 0.000 1.451 186 W CB 0.395 29.858 29.460 0.004 0.000 1.107 186 W HN -0.016 nan 8.180 nan 0.000 0.641 187 M N 2.299 122.072 119.600 0.289 0.000 2.952 187 M HA 0.162 4.642 4.480 0.000 0.000 0.259 187 M C -1.774 174.667 176.300 0.236 0.000 1.306 187 M CA -1.434 54.027 55.300 0.268 0.000 0.626 187 M CB 0.747 33.551 32.600 0.341 0.000 1.423 187 M HN -0.302 nan 8.290 nan 0.000 0.459 188 P HA -0.124 nan 4.420 nan 0.000 0.219 188 P C 0.067 177.374 177.300 0.011 0.000 1.146 188 P CA 1.416 64.553 63.100 0.061 0.000 0.808 188 P CB 0.082 31.791 31.700 0.015 0.000 0.779 189 N N -0.560 118.153 118.700 0.021 0.000 2.238 189 N HA 0.213 4.953 4.740 0.000 0.000 0.222 189 N C 0.450 175.941 175.510 -0.033 0.000 1.133 189 N CA -0.116 52.916 53.050 -0.030 0.000 0.854 189 N CB 0.710 39.188 38.487 -0.015 0.000 1.041 189 N HN 0.117 nan 8.380 nan 0.000 0.510 190 A N 0.798 123.623 122.820 0.008 0.000 2.366 190 A HA 0.126 4.447 4.320 0.000 0.000 0.249 190 A C 0.068 177.572 177.584 -0.133 0.000 1.084 190 A CA -0.191 51.860 52.037 0.024 0.000 0.794 190 A CB 0.359 19.501 19.000 0.238 0.000 1.034 190 A HN 0.125 nan 8.150 nan 0.000 0.491 191 D N -0.373 119.965 120.400 -0.103 0.000 2.339 191 D HA 0.147 4.787 4.640 0.000 0.000 0.241 191 D C 0.784 176.930 176.300 -0.257 0.000 1.183 191 D CA 0.216 54.119 54.000 -0.161 0.000 0.859 191 D CB -0.090 40.667 40.800 -0.071 0.000 1.067 191 D HN 0.574 nan 8.370 nan 0.000 0.484 192 H N 1.671 120.376 119.070 -0.608 0.000 2.563 192 H HA -0.052 4.504 4.556 0.000 0.000 0.272 192 H C 1.722 176.903 175.328 -0.245 0.000 1.005 192 H CA 0.526 56.146 56.048 -0.713 0.000 1.171 192 H CB 0.426 29.834 29.762 -0.591 0.000 1.351 192 H HN 0.417 nan 8.280 nan 0.000 0.602 193 S N 0.577 116.250 115.700 -0.045 0.000 2.547 193 S HA -0.100 4.370 4.470 0.000 0.000 0.235 193 S C 1.796 176.419 174.600 0.039 0.000 0.980 193 S CA 0.811 59.008 58.200 -0.005 0.000 0.941 193 S CB -0.063 63.123 63.200 -0.022 0.000 0.763 193 S HN 0.369 nan 8.310 nan 0.000 0.532 194 S N -1.491 114.273 115.700 0.107 0.000 2.650 194 S HA 0.377 4.847 4.470 0.000 0.000 0.240 194 S C -0.666 174.130 174.600 0.327 0.000 1.007 194 S CA -0.906 57.398 58.200 0.173 0.000 0.984 194 S CB -0.370 62.934 63.200 0.172 0.000 0.910 194 S HN 0.494 nan 8.310 nan 0.000 0.509 195 W N 2.507 123.767 121.300 -0.068 0.000 2.391 195 W HA 0.536 5.196 4.660 0.000 0.000 0.311 195 W C -0.180 176.269 176.519 -0.117 0.000 1.087 195 W CA -1.235 56.044 57.345 -0.109 0.000 1.209 195 W CB 0.776 30.126 29.460 -0.183 0.000 1.273 195 W HN -0.103 nan 8.180 nan 0.000 0.482 196 T N 6.931 121.501 114.554 0.027 0.000 2.761 196 T HA 0.191 4.541 4.350 0.000 0.000 0.296 196 T C -2.090 172.612 174.700 0.003 0.000 0.934 196 T CA -0.999 61.070 62.100 -0.052 0.000 1.091 196 T CB 0.514 69.326 68.868 -0.094 0.000 0.896 196 T HN 0.055 nan 8.240 nan 0.000 0.515 197 P HA 0.167 nan 4.420 nan 0.000 0.271 197 P C 0.893 178.226 177.300 0.054 0.000 1.216 197 P CA -0.371 62.758 63.100 0.049 0.000 0.776 197 P CB 0.952 32.682 31.700 0.051 0.000 0.881 198 L N 2.189 123.428 121.223 0.027 0.000 2.127 198 L HA -0.216 4.124 4.340 0.000 0.000 0.211 198 L C 2.672 179.520 176.870 -0.036 0.000 1.089 198 L CA 2.169 57.012 54.840 0.005 0.000 0.757 198 L CB -1.100 40.960 42.059 0.001 0.000 0.899 198 L HN 0.466 nan 8.230 nan 0.000 0.434 199 S N -0.008 115.660 115.700 -0.053 0.000 2.400 199 S HA -0.263 4.207 4.470 0.000 0.000 0.232 199 S C 1.926 176.430 174.600 -0.160 0.000 1.025 199 S CA 1.054 59.149 58.200 -0.175 0.000 0.993 199 S CB -0.916 62.207 63.200 -0.128 0.000 0.808 199 S HN 0.402 nan 8.310 nan 0.000 0.478 200 F N 2.437 122.297 119.950 -0.150 0.000 2.126 200 F HA 0.015 4.542 4.527 0.000 0.000 0.299 200 F C 1.925 177.656 175.800 -0.115 0.000 1.096 200 F CA 1.202 59.143 58.000 -0.098 0.000 1.255 200 F CB -0.325 38.624 39.000 -0.085 0.000 0.997 200 F HN 0.175 nan 8.300 nan 0.000 0.479 201 I N -0.344 120.180 120.570 -0.077 0.000 2.233 201 I HA -0.275 3.895 4.170 0.000 0.000 0.243 201 I C 2.648 178.601 176.117 -0.272 0.000 1.093 201 I CA 1.307 62.498 61.300 -0.181 0.000 1.380 201 I CB -0.887 37.081 38.000 -0.053 0.000 1.067 201 I HN 0.226 nan 8.210 nan 0.000 0.413 202 S N 0.908 116.440 115.700 -0.281 0.000 2.370 202 S HA -0.236 4.234 4.470 0.000 0.000 0.226 202 S C 1.785 176.092 174.600 -0.489 0.000 1.033 202 S CA 1.403 59.405 58.200 -0.330 0.000 1.011 202 S CB -0.688 62.223 63.200 -0.481 0.000 0.852 202 S HN 0.493 nan 8.310 nan 0.000 0.457 203 E N 0.648 120.439 120.200 -0.682 0.000 2.077 203 E HA -0.167 4.183 4.350 0.000 0.000 0.193 203 E C 2.117 178.392 176.600 -0.542 0.000 0.989 203 E CA 1.521 57.588 56.400 -0.556 0.000 0.800 203 E CB -0.294 29.115 29.700 -0.485 0.000 0.746 203 E HN 0.694 nan 8.360 nan 0.000 0.452 204 H N 0.278 118.877 119.070 -0.785 0.000 2.389 204 H HA -0.001 4.555 4.556 0.000 0.000 0.299 204 H C 2.029 176.650 175.328 -1.178 0.000 1.081 204 H CA 0.931 56.246 56.048 -1.221 0.000 1.345 204 H CB 0.008 28.786 29.762 -1.640 0.000 1.393 204 H HN 0.052 nan 8.280 nan 0.000 0.520 205 L N -0.524 120.384 121.223 -0.526 0.000 2.046 205 L HA -0.162 4.178 4.340 0.000 0.000 0.208 205 L C 2.196 179.109 176.870 0.072 0.000 1.077 205 L CA 0.699 55.430 54.840 -0.181 0.000 0.747 205 L CB -0.294 41.567 42.059 -0.329 0.000 0.896 205 L HN 0.269 nan 8.230 nan 0.000 0.432 206 L N 0.206 121.410 121.223 -0.033 0.000 2.056 206 L HA -0.218 4.122 4.340 0.000 0.000 0.207 206 L C 2.535 179.368 176.870 -0.062 0.000 1.078 206 L CA 1.796 56.545 54.840 -0.151 0.000 0.749 206 L CB -0.582 41.268 42.059 -0.348 0.000 0.901 206 L HN 0.119 nan 8.230 nan 0.000 0.433 207 K N -1.346 118.940 120.400 -0.190 0.000 2.026 207 K HA -0.218 4.102 4.320 0.000 0.000 0.208 207 K C 2.003 178.631 176.600 0.047 0.000 1.048 207 K CA 1.823 58.011 56.287 -0.164 0.000 0.929 207 K CB -0.373 31.890 32.500 -0.397 0.000 0.713 207 K HN 0.390 nan 8.250 nan 0.000 0.439 208 W N 1.063 122.381 121.300 0.029 0.000 2.425 208 W HA -0.052 4.608 4.660 0.000 0.000 0.277 208 W C 2.056 178.646 176.519 0.119 0.000 1.231 208 W CA 0.907 58.292 57.345 0.068 0.000 1.248 208 W CB -1.104 28.400 29.460 0.074 0.000 1.117 208 W HN 0.160 nan 8.180 nan 0.000 0.568 209 T N -0.397 114.385 114.554 0.380 0.000 2.857 209 T HA -0.126 4.224 4.350 0.000 0.000 0.266 209 T C 1.846 176.708 174.700 0.270 0.000 1.048 209 T CA 2.296 64.611 62.100 0.358 0.000 1.139 209 T CB -0.264 68.883 68.868 0.465 0.000 0.874 209 T HN 0.197 nan 8.240 nan 0.000 0.455 210 T N -0.435 114.249 114.554 0.218 0.000 3.057 210 T HA 0.205 4.555 4.350 0.000 0.000 0.254 210 T C 0.527 175.305 174.700 0.130 0.000 1.094 210 T CA 0.069 62.272 62.100 0.171 0.000 1.088 210 T CB 0.101 69.053 68.868 0.141 0.000 0.934 210 T HN 0.291 nan 8.240 nan 0.000 0.497 211 E N 1.938 122.220 120.200 0.138 0.000 2.331 211 E HA 0.251 4.601 4.350 0.000 0.000 0.243 211 E C 0.745 177.430 176.600 0.142 0.000 0.925 211 E CA -0.264 56.206 56.400 0.116 0.000 0.760 211 E CB 1.513 31.267 29.700 0.091 0.000 1.254 211 E HN 0.392 nan 8.360 nan 0.000 0.419 212 T N -1.299 113.324 114.554 0.114 0.000 2.803 212 T HA -0.235 4.115 4.350 0.000 0.000 0.269 212 T C 1.949 176.697 174.700 0.080 0.000 1.052 212 T CA 1.689 63.847 62.100 0.097 0.000 1.136 212 T CB -0.201 68.709 68.868 0.069 0.000 0.864 212 T HN 0.323 nan 8.240 nan 0.000 0.467 213 S N 1.902 117.647 115.700 0.075 0.000 2.507 213 S HA -0.049 4.421 4.470 0.000 0.000 0.235 213 S C 2.118 176.768 174.600 0.084 0.000 0.988 213 S CA 0.846 59.083 58.200 0.063 0.000 0.944 213 S CB -0.777 62.454 63.200 0.051 0.000 0.762 213 S HN 0.784 nan 8.310 nan 0.000 0.526 214 S N 0.537 116.317 115.700 0.133 0.000 2.593 214 S HA 0.243 4.713 4.470 0.000 0.000 0.217 214 S C 0.617 175.375 174.600 0.263 0.000 0.966 214 S CA -0.754 57.566 58.200 0.199 0.000 0.914 214 S CB -0.260 63.075 63.200 0.225 0.000 0.776 214 S HN 0.457 nan 8.310 nan 0.000 0.523 215 R N 2.211 122.777 120.500 0.110 0.000 2.490 215 R HA 0.471 4.811 4.340 0.000 0.000 0.280 215 R C -2.476 173.719 176.300 -0.175 0.000 1.077 215 R CA -1.579 54.422 56.100 -0.165 0.000 1.065 215 R CB -0.047 30.149 30.300 -0.175 0.000 1.003 215 R HN 0.264 nan 8.270 nan 0.000 0.470 216 P HA 0.081 nan 4.420 nan 0.000 0.277 216 P C -0.633 176.562 177.300 -0.174 0.000 1.276 216 P CA -0.419 62.568 63.100 -0.189 0.000 0.788 216 P CB 0.571 32.128 31.700 -0.239 0.000 1.114 217 S N -0.296 115.335 115.700 -0.115 0.000 2.558 217 S HA 0.061 4.531 4.470 0.000 0.000 0.288 217 S C 0.507 175.038 174.600 -0.116 0.000 1.318 217 S CA -0.185 57.959 58.200 -0.094 0.000 1.056 217 S CB -0.147 63.014 63.200 -0.066 0.000 0.853 217 S HN 0.469 nan 8.310 nan 0.000 0.505 218 S N 1.714 117.358 115.700 -0.094 0.000 2.549 218 S HA 0.416 4.886 4.470 0.000 0.000 0.286 218 S C 1.385 175.935 174.600 -0.083 0.000 1.314 218 S CA 0.597 58.743 58.200 -0.091 0.000 1.062 218 S CB -0.293 62.870 63.200 -0.062 0.000 0.865 218 S HN 1.352 nan 8.310 nan 0.000 0.498 219 G N 2.614 111.362 108.800 -0.088 0.000 2.176 219 G HA2 -0.114 3.846 3.960 0.000 0.000 0.232 219 G HA3 -0.114 3.846 3.960 0.000 0.000 0.232 219 G C 0.262 175.105 174.900 -0.095 0.000 0.986 219 G CA 0.024 45.075 45.100 -0.082 0.000 0.643 219 G HN 1.426 nan 8.290 nan 0.000 0.522 220 A N 0.377 123.130 122.820 -0.113 0.000 2.498 220 A HA 0.611 4.931 4.320 0.000 0.000 0.239 220 A C 0.545 178.053 177.584 -0.126 0.000 1.068 220 A CA 0.346 52.313 52.037 -0.117 0.000 0.766 220 A CB 0.215 19.134 19.000 -0.135 0.000 1.003 220 A HN 0.920 nan 8.150 nan 0.000 0.497 221 L N 3.347 124.492 121.223 -0.130 0.000 2.264 221 L HA 0.309 4.649 4.340 0.000 0.000 0.287 221 L C -0.761 176.042 176.870 -0.111 0.000 1.039 221 L CA -0.119 54.619 54.840 -0.169 0.000 0.829 221 L CB 0.695 42.597 42.059 -0.261 0.000 1.211 221 L HN 0.569 nan 8.230 nan 0.000 0.427 222 L N 4.570 125.747 121.223 -0.077 0.000 2.270 222 L HA 0.360 4.700 4.340 0.000 0.000 0.286 222 L C 0.311 177.185 176.870 0.007 0.000 1.059 222 L CA -0.275 54.552 54.840 -0.022 0.000 0.839 222 L CB 0.770 42.835 42.059 0.009 0.000 1.221 222 L HN 0.518 nan 8.230 nan 0.000 0.431 223 K N 4.283 124.684 120.400 0.003 0.000 2.322 223 K HA 0.475 4.795 4.320 0.000 0.000 0.283 223 K C -0.742 175.876 176.600 0.030 0.000 1.042 223 K CA -0.254 56.041 56.287 0.013 0.000 0.958 223 K CB 0.707 33.211 32.500 0.006 0.000 0.984 223 K HN 0.511 nan 8.250 nan 0.000 0.473 224 I N 4.389 124.977 120.570 0.029 0.000 2.389 224 I HA 0.204 4.374 4.170 0.000 0.000 0.288 224 I C -0.216 175.886 176.117 -0.026 0.000 0.999 224 I CA -0.693 60.622 61.300 0.025 0.000 1.129 224 I CB 1.914 39.956 38.000 0.070 0.000 1.288 224 I HN 0.702 nan 8.210 nan 0.000 0.444 225 T N 0.804 115.325 114.554 -0.054 0.000 2.907 225 T HA 0.655 5.005 4.350 0.000 0.000 0.292 225 T C -0.400 174.231 174.700 -0.116 0.000 1.043 225 T CA -0.714 61.347 62.100 -0.066 0.000 1.003 225 T CB 2.118 70.966 68.868 -0.033 0.000 1.084 225 T HN 0.386 nan 8.240 nan 0.000 0.483 226 T N 1.807 116.307 114.554 -0.090 0.000 2.848 226 T HA 0.636 4.986 4.350 0.000 0.000 0.285 226 T C -1.188 173.492 174.700 -0.035 0.000 0.995 226 T CA -0.673 61.367 62.100 -0.101 0.000 0.970 226 T CB 1.654 70.462 68.868 -0.100 0.000 0.976 226 T HN 0.839 nan 8.240 nan 0.000 0.441 227 E N 2.165 122.342 120.200 -0.039 0.000 2.278 227 E HA 0.314 4.664 4.350 0.000 0.000 0.272 227 E C -0.419 176.171 176.600 -0.018 0.000 0.890 227 E CA -0.562 55.830 56.400 -0.014 0.000 0.770 227 E CB 0.757 30.450 29.700 -0.012 0.000 1.212 227 E HN 0.827 nan 8.360 nan 0.000 0.415 228 N N 2.877 121.571 118.700 -0.010 0.000 2.741 228 N HA -0.287 4.453 4.740 0.000 0.000 0.250 228 N C 0.629 176.128 175.510 -0.018 0.000 1.115 228 N CA 0.438 53.480 53.050 -0.014 0.000 0.724 228 N CB -0.850 37.630 38.487 -0.012 0.000 1.090 228 N HN 0.903 nan 8.380 nan 0.000 0.558 229 G N -1.752 107.036 108.800 -0.021 0.000 2.199 229 G HA2 -0.314 3.646 3.960 0.000 0.000 0.254 229 G HA3 -0.314 3.646 3.960 0.000 0.000 0.254 229 G C 0.133 175.002 174.900 -0.051 0.000 0.982 229 G CA 0.667 45.751 45.100 -0.027 0.000 0.632 229 G HN 0.384 nan 8.290 nan 0.000 0.529 230 T N 1.720 116.238 114.554 -0.060 0.000 2.795 230 T HA 0.619 4.969 4.350 0.000 0.000 0.282 230 T C 0.152 174.755 174.700 -0.162 0.000 0.980 230 T CA 0.182 62.231 62.100 -0.085 0.000 1.012 230 T CB 1.686 70.529 68.868 -0.040 0.000 0.936 230 T HN 0.252 nan 8.240 nan 0.000 0.457 231 S N 2.302 117.817 115.700 -0.307 0.000 2.541 231 S HA 0.656 5.126 4.470 0.000 0.000 0.283 231 S C 0.052 174.467 174.600 -0.309 0.000 1.196 231 S CA -0.726 57.153 58.200 -0.536 0.000 1.062 231 S CB 1.160 63.491 63.200 -1.449 0.000 1.009 231 S HN 0.694 nan 8.310 nan 0.000 0.502 232 T N 2.698 117.145 114.554 -0.178 0.000 2.861 232 T HA 0.524 4.875 4.350 0.000 0.000 0.287 232 T C -0.508 174.221 174.700 0.049 0.000 1.003 232 T CA -0.433 61.663 62.100 -0.005 0.000 0.977 232 T CB 0.763 69.630 68.868 -0.001 0.000 0.996 232 T HN 0.430 nan 8.240 nan 0.000 0.448 233 I N 2.767 123.414 120.570 0.129 0.000 2.339 233 I HA 0.368 4.538 4.170 0.000 0.000 0.290 233 I C -0.085 176.084 176.117 0.087 0.000 0.994 233 I CA -0.519 60.860 61.300 0.132 0.000 1.191 233 I CB 1.541 39.655 38.000 0.190 0.000 1.343 233 I HN 0.529 nan 8.210 nan 0.000 0.458 234 T N 6.875 121.461 114.554 0.054 0.000 2.864 234 T HA 0.348 4.698 4.350 0.000 0.000 0.310 234 T C -2.526 172.181 174.700 0.012 0.000 1.040 234 T CA -1.411 60.708 62.100 0.032 0.000 0.977 234 T CB 1.433 70.314 68.868 0.021 0.000 0.976 234 T HN 0.214 nan 8.240 nan 0.000 0.459 235 P HA 0.187 nan 4.420 nan 0.000 0.271 235 P C 0.084 177.369 177.300 -0.025 0.000 1.216 235 P CA -0.455 62.631 63.100 -0.023 0.000 0.776 235 P CB 0.611 32.294 31.700 -0.028 0.000 0.881 236 Q N 0.000 119.775 119.800 -0.042 0.000 2.315 236 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 236 Q CA 0.000 55.782 55.803 -0.035 0.000 1.022 236 Q CB 0.000 28.706 28.738 -0.053 0.000 1.108 236 Q HN 0.000 nan 8.270 nan 0.000 0.481