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 3fyd_1_A DATA FIRST_RESID 10 DATA SEQUENCE QCFLIDKNFV NKAVESANLT KDDVVLEIGL GKGILTEELA KNAKKVYVIE DATA SEQUENCE IDKSLEPYAN KLKELYNNIE IIWGDALKVD LNKLDFNKVV ANLPYQISSP DATA SEQUENCE ITFKLIKRGF DLAVLMYQYE FAKRMVAAAG TKDYGRLSVA VQSRADVEIV DATA SEQUENCE AKVPPSAFYP KPKVYSAIVK IKPNKGKYHI ENENFFDDFL RAIFQHRNKS DATA SEQUENCE VRKALIDSSK ELNYNKDEMK KILEDFLNTN SEIKNLINEK VFKLSVKDIV DATA SEQUENCE NLSNEFYRFL QNR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 Q HA 0.000 nan 4.340 nan 0.000 0.214 10 Q C 0.000 175.659 176.000 -0.568 0.000 1.003 10 Q CA 0.000 55.546 55.803 -0.428 0.000 1.022 10 Q CB 0.000 28.399 28.738 -0.565 0.000 1.108 11 C N 3.903 122.966 119.300 -0.395 0.000 2.383 11 C HA 0.702 5.159 4.460 -0.005 0.000 0.350 11 C C 0.423 175.319 174.990 -0.157 0.000 1.173 11 C CA -0.539 58.326 59.018 -0.254 0.000 1.645 11 C CB -2.238 25.335 27.740 -0.279 0.000 2.221 11 C HN 0.709 nan 8.230 nan 0.000 0.528 12 F N 2.834 122.864 119.950 0.134 0.000 2.429 12 F HA 0.335 4.860 4.527 -0.004 0.000 0.348 12 F C 0.489 176.444 175.800 0.258 0.000 1.109 12 F CA -0.775 57.313 58.000 0.146 0.000 1.232 12 F CB 0.407 39.454 39.000 0.077 0.000 1.157 12 F HN 0.309 nan 8.300 nan 0.000 0.564 13 L N 5.438 126.878 121.223 0.360 0.000 2.361 13 L HA 0.236 4.573 4.340 -0.005 0.000 0.278 13 L C 0.488 177.381 176.870 0.040 0.000 1.113 13 L CA 0.287 55.173 54.840 0.078 0.000 0.849 13 L CB 0.045 42.111 42.059 0.011 0.000 1.155 13 L HN 0.677 nan 8.230 nan 0.000 0.452 14 I N -0.302 120.254 120.570 -0.024 0.000 4.181 14 I HA 0.349 4.516 4.170 -0.005 0.000 0.331 14 I C 0.129 176.234 176.117 -0.021 0.000 1.312 14 I CA -0.138 61.166 61.300 0.006 0.000 1.146 14 I CB 0.262 38.297 38.000 0.058 0.000 1.074 14 I HN 0.421 nan 8.210 nan 0.000 0.402 15 D N 2.915 123.290 120.400 -0.042 0.000 2.380 15 D HA 0.082 4.719 4.640 -0.005 0.000 0.230 15 D C 1.045 177.363 176.300 0.029 0.000 1.154 15 D CA -0.025 53.989 54.000 0.023 0.000 0.859 15 D CB 1.724 42.602 40.800 0.129 0.000 1.045 15 D HN 0.070 nan 8.370 nan 0.000 0.495 16 K N 3.506 123.901 120.400 -0.009 0.000 2.211 16 K HA -0.112 4.205 4.320 -0.005 0.000 0.204 16 K C 1.258 177.824 176.600 -0.056 0.000 1.047 16 K CA 1.197 57.469 56.287 -0.025 0.000 0.935 16 K CB 0.088 32.571 32.500 -0.029 0.000 0.728 16 K HN 0.317 nan 8.250 nan 0.000 0.452 17 N N -0.230 118.406 118.700 -0.107 0.000 2.149 17 N HA -0.158 4.579 4.740 -0.005 0.000 0.188 17 N C 1.460 176.762 175.510 -0.346 0.000 1.019 17 N CA 1.387 54.288 53.050 -0.249 0.000 0.857 17 N CB -0.240 38.036 38.487 -0.352 0.000 0.997 17 N HN 0.221 nan 8.380 nan 0.000 0.426 18 F N 0.884 120.787 119.950 -0.079 0.000 2.293 18 F HA 0.010 4.535 4.527 -0.003 0.000 0.297 18 F C 2.411 178.173 175.800 -0.065 0.000 1.089 18 F CA 0.178 58.130 58.000 -0.080 0.000 1.377 18 F CB -0.692 38.226 39.000 -0.136 0.000 1.051 18 F HN -0.228 nan 8.300 nan 0.000 0.511 19 V N 0.634 120.592 119.914 0.072 0.000 2.252 19 V HA -0.360 3.757 4.120 -0.005 0.000 0.249 19 V C 2.227 178.321 176.094 0.000 0.000 1.056 19 V CA 2.185 64.499 62.300 0.022 0.000 1.022 19 V CB -0.693 31.127 31.823 -0.004 0.000 0.641 19 V HN 0.323 nan 8.190 nan 0.000 0.445 20 N N 0.086 118.768 118.700 -0.030 0.000 2.061 20 N HA -0.222 4.515 4.740 -0.005 0.000 0.193 20 N C 1.845 177.337 175.510 -0.031 0.000 1.030 20 N CA 1.785 54.810 53.050 -0.042 0.000 0.856 20 N CB -0.427 38.020 38.487 -0.067 0.000 1.023 20 N HN 0.493 nan 8.380 nan 0.000 0.424 21 K N 0.592 120.967 120.400 -0.041 0.000 2.032 21 K HA -0.047 4.270 4.320 -0.005 0.000 0.209 21 K C 1.988 178.608 176.600 0.034 0.000 1.048 21 K CA 1.400 57.681 56.287 -0.009 0.000 0.927 21 K CB -0.179 32.316 32.500 -0.010 0.000 0.712 21 K HN 0.166 nan 8.250 nan 0.000 0.441 22 A N 0.260 123.113 122.820 0.054 0.000 1.883 22 A HA -0.143 4.174 4.320 -0.005 0.000 0.217 22 A C 2.261 179.860 177.584 0.025 0.000 1.186 22 A CA 1.825 53.892 52.037 0.051 0.000 0.624 22 A CB -0.759 18.270 19.000 0.050 0.000 0.822 22 A HN 0.157 nan 8.150 nan 0.000 0.444 23 V N 0.283 120.202 119.914 0.008 0.000 2.343 23 V HA -0.230 3.887 4.120 -0.005 0.000 0.247 23 V C 2.666 178.762 176.094 0.004 0.000 1.051 23 V CA 2.165 64.464 62.300 -0.003 0.000 1.036 23 V CB -0.691 31.122 31.823 -0.017 0.000 0.654 23 V HN 0.669 nan 8.190 nan 0.000 0.451 24 E N 0.182 120.384 120.200 0.003 0.000 2.085 24 E HA -0.249 4.098 4.350 -0.005 0.000 0.194 24 E C 2.461 179.072 176.600 0.019 0.000 0.994 24 E CA 1.803 58.207 56.400 0.007 0.000 0.801 24 E CB -0.246 29.455 29.700 0.000 0.000 0.743 24 E HN 0.516 nan 8.360 nan 0.000 0.453 25 S N -0.537 115.180 115.700 0.029 0.000 2.423 25 S HA -0.035 4.432 4.470 -0.005 0.000 0.231 25 S C 1.840 176.467 174.600 0.045 0.000 1.014 25 S CA 1.029 59.255 58.200 0.042 0.000 0.965 25 S CB -0.149 63.085 63.200 0.057 0.000 0.785 25 S HN 0.391 nan 8.310 nan 0.000 0.495 26 A N 1.274 124.116 122.820 0.036 0.000 2.168 26 A HA 0.130 4.448 4.320 -0.005 0.000 0.215 26 A C 0.974 178.581 177.584 0.039 0.000 1.152 26 A CA 0.865 52.925 52.037 0.038 0.000 0.716 26 A CB -0.689 18.323 19.000 0.021 0.000 0.794 26 A HN 0.656 nan 8.150 nan 0.000 0.465 27 N N -0.808 117.911 118.700 0.031 0.000 2.705 27 N HA -0.143 4.594 4.740 -0.005 0.000 0.255 27 N C -0.587 174.939 175.510 0.027 0.000 1.008 27 N CA 0.531 53.599 53.050 0.029 0.000 0.742 27 N CB -1.871 36.638 38.487 0.036 0.000 0.906 27 N HN 0.507 nan 8.380 nan 0.000 0.541 28 L N 0.026 121.261 121.223 0.019 0.000 2.417 28 L HA 0.406 4.743 4.340 -0.005 0.000 0.268 28 L C 1.357 178.236 176.870 0.014 0.000 1.158 28 L CA 0.173 55.023 54.840 0.017 0.000 0.819 28 L CB 1.102 43.163 42.059 0.005 0.000 1.112 28 L HN 0.494 nan 8.230 nan 0.000 0.458 29 T N -1.971 112.593 114.554 0.017 0.000 2.887 29 T HA 0.324 4.671 4.350 -0.005 0.000 0.292 29 T C 0.478 175.184 174.700 0.012 0.000 1.087 29 T CA -0.997 61.111 62.100 0.013 0.000 1.009 29 T CB 1.705 70.583 68.868 0.016 0.000 1.203 29 T HN 0.380 nan 8.240 nan 0.000 0.518 30 K N 0.393 120.799 120.400 0.010 0.000 2.574 30 K HA 0.008 4.325 4.320 -0.005 0.000 0.193 30 K C 0.274 176.882 176.600 0.012 0.000 1.035 30 K CA 0.541 56.833 56.287 0.008 0.000 0.982 30 K CB -0.152 32.353 32.500 0.008 0.000 0.795 30 K HN 0.543 nan 8.250 nan 0.000 0.491 31 D N 0.567 120.977 120.400 0.017 0.000 2.360 31 D HA 0.003 4.641 4.640 -0.005 0.000 0.210 31 D C -0.089 176.230 176.300 0.031 0.000 1.047 31 D CA 0.301 54.314 54.000 0.021 0.000 0.854 31 D CB 0.378 41.191 40.800 0.021 0.000 0.936 31 D HN 0.063 nan 8.370 nan 0.000 0.514 32 D N 0.357 120.777 120.400 0.033 0.000 2.264 32 D HA 0.206 4.843 4.640 -0.005 0.000 0.249 32 D C 0.003 176.336 176.300 0.055 0.000 1.070 32 D CA -0.206 53.825 54.000 0.051 0.000 0.912 32 D CB 2.431 43.261 40.800 0.050 0.000 1.193 32 D HN -0.246 nan 8.370 nan 0.000 0.427 33 V N 2.285 122.257 119.914 0.097 0.000 2.409 33 V HA 0.293 4.410 4.120 -0.005 0.000 0.291 33 V C 0.027 176.241 176.094 0.199 0.000 1.020 33 V CA -0.778 61.598 62.300 0.126 0.000 0.848 33 V CB 1.881 33.808 31.823 0.173 0.000 0.990 33 V HN 0.240 nan 8.190 nan 0.000 0.430 34 V N 5.916 125.905 119.914 0.124 0.000 2.459 34 V HA 0.468 4.585 4.120 -0.005 0.000 0.295 34 V C -0.292 175.832 176.094 0.050 0.000 1.029 34 V CA -0.692 61.661 62.300 0.087 0.000 0.874 34 V CB 1.791 33.617 31.823 0.004 0.000 0.985 34 V HN 0.683 nan 8.190 nan 0.000 0.438 35 L N 4.448 125.600 121.223 -0.117 0.000 2.276 35 L HA 0.551 4.888 4.340 -0.005 0.000 0.286 35 L C -0.074 176.641 176.870 -0.258 0.000 1.061 35 L CA 0.435 55.074 54.840 -0.336 0.000 0.807 35 L CB 1.056 42.487 42.059 -1.046 0.000 1.177 35 L HN 0.833 nan 8.230 nan 0.000 0.429 36 E N 5.240 125.329 120.200 -0.185 0.000 2.187 36 E HA 0.353 4.700 4.350 -0.005 0.000 0.268 36 E C -1.323 175.174 176.600 -0.172 0.000 0.896 36 E CA -0.837 55.465 56.400 -0.164 0.000 0.766 36 E CB 1.279 30.908 29.700 -0.119 0.000 1.142 36 E HN 0.543 nan 8.360 nan 0.000 0.408 37 I N 3.835 124.302 120.570 -0.172 0.000 2.306 37 I HA 0.386 4.553 4.170 -0.005 0.000 0.288 37 I C 0.481 176.527 176.117 -0.118 0.000 1.036 37 I CA 0.200 61.406 61.300 -0.156 0.000 1.221 37 I CB -0.058 37.840 38.000 -0.170 0.000 1.385 37 I HN 0.755 nan 8.210 nan 0.000 0.472 38 G N 4.973 113.716 108.800 -0.096 0.000 3.055 38 G HA2 -0.127 3.830 3.960 -0.005 0.000 0.686 38 G HA3 -0.127 3.830 3.960 -0.005 0.000 0.686 38 G C -0.080 174.797 174.900 -0.037 0.000 1.087 38 G CA -0.523 44.544 45.100 -0.055 0.000 0.779 38 G HN 0.541 nan 8.290 nan 0.000 0.599 39 L N 3.148 124.371 121.223 -0.000 0.000 2.162 39 L HA 0.490 4.827 4.340 -0.005 0.000 0.205 39 L C 2.398 179.292 176.870 0.040 0.000 1.086 39 L CA 3.049 57.895 54.840 0.010 0.000 0.778 39 L CB -0.874 41.210 42.059 0.042 0.000 0.928 39 L HN 2.624 nan 8.230 nan 0.000 0.446 40 G N 0.086 108.967 108.800 0.135 0.000 2.652 40 G HA2 -0.413 3.544 3.960 -0.005 0.000 0.318 40 G HA3 -0.413 3.544 3.960 -0.005 0.000 0.318 40 G C 0.867 175.690 174.900 -0.128 0.000 1.295 40 G CA 0.563 45.826 45.100 0.271 0.000 0.999 40 G HN 0.275 nan 8.290 nan 0.000 0.548 41 K N 2.194 122.397 120.400 -0.328 0.000 2.444 41 K HA 0.271 4.588 4.320 -0.005 0.000 0.193 41 K C 1.906 178.245 176.600 -0.434 0.000 1.024 41 K CA 1.302 57.121 56.287 -0.779 0.000 1.077 41 K CB -0.114 32.026 32.500 -0.600 0.000 0.833 41 K HN 2.024 nan 8.250 nan 0.000 0.517 42 G N 1.682 110.372 108.800 -0.183 0.000 2.159 42 G HA2 -0.286 3.671 3.960 -0.005 0.000 0.256 42 G HA3 -0.286 3.671 3.960 -0.005 0.000 0.256 42 G C 0.956 175.830 174.900 -0.044 0.000 0.977 42 G CA 0.466 45.531 45.100 -0.059 0.000 0.652 42 G HN 0.332 nan 8.290 nan 0.000 0.531 43 I N -0.522 120.012 120.570 -0.060 0.000 2.202 43 I HA -0.103 4.064 4.170 -0.005 0.000 0.242 43 I C 2.642 178.734 176.117 -0.042 0.000 1.091 43 I CA 1.497 62.774 61.300 -0.039 0.000 1.368 43 I CB -0.367 37.610 38.000 -0.038 0.000 1.058 43 I HN 0.296 nan 8.210 nan 0.000 0.410 44 L N 0.721 121.920 121.223 -0.040 0.000 2.017 44 L HA -0.177 4.160 4.340 -0.005 0.000 0.208 44 L C 2.499 179.326 176.870 -0.072 0.000 1.073 44 L CA 2.159 56.971 54.840 -0.046 0.000 0.745 44 L CB -1.072 40.966 42.059 -0.034 0.000 0.894 44 L HN 0.183 nan 8.230 nan 0.000 0.432 45 T N -0.597 113.913 114.554 -0.074 0.000 2.665 45 T HA -0.293 4.054 4.350 -0.005 0.000 0.268 45 T C 1.721 176.324 174.700 -0.161 0.000 1.035 45 T CA 1.824 63.864 62.100 -0.100 0.000 1.151 45 T CB -0.308 68.516 68.868 -0.073 0.000 0.862 45 T HN 0.547 nan 8.240 nan 0.000 0.438 46 E N 0.630 120.742 120.200 -0.146 0.000 2.058 46 E HA -0.209 4.139 4.350 -0.005 0.000 0.194 46 E C 2.225 178.653 176.600 -0.286 0.000 0.997 46 E CA 1.129 57.378 56.400 -0.252 0.000 0.801 46 E CB 0.032 29.691 29.700 -0.068 0.000 0.746 46 E HN 0.314 nan 8.360 nan 0.000 0.450 47 E N 0.603 120.712 120.200 -0.152 0.000 2.077 47 E HA -0.176 4.171 4.350 -0.005 0.000 0.193 47 E C 2.308 178.829 176.600 -0.133 0.000 0.989 47 E CA 0.799 57.129 56.400 -0.117 0.000 0.800 47 E CB -0.286 29.374 29.700 -0.067 0.000 0.746 47 E HN 0.423 nan 8.360 nan 0.000 0.452 48 L N 0.359 121.500 121.223 -0.137 0.000 2.017 48 L HA -0.167 4.170 4.340 -0.005 0.000 0.208 48 L C 2.530 179.300 176.870 -0.167 0.000 1.073 48 L CA 1.294 56.059 54.840 -0.125 0.000 0.745 48 L CB -0.632 41.361 42.059 -0.109 0.000 0.894 48 L HN 0.068 nan 8.230 nan 0.000 0.432 49 A N -0.022 122.632 122.820 -0.276 0.000 1.933 49 A HA -0.203 4.115 4.320 -0.005 0.000 0.218 49 A C 2.331 179.730 177.584 -0.308 0.000 1.175 49 A CA 1.554 53.378 52.037 -0.355 0.000 0.628 49 A CB -0.326 18.275 19.000 -0.665 0.000 0.814 49 A HN 0.315 nan 8.150 nan 0.000 0.444 50 K N -0.568 119.638 120.400 -0.323 0.000 2.097 50 K HA -0.070 4.247 4.320 -0.005 0.000 0.205 50 K C 1.169 177.738 176.600 -0.052 0.000 1.050 50 K CA 1.383 57.595 56.287 -0.126 0.000 0.938 50 K CB -0.083 32.371 32.500 -0.077 0.000 0.718 50 K HN 0.452 nan 8.250 nan 0.000 0.442 51 N N -0.577 118.082 118.700 -0.069 0.000 2.348 51 N HA 0.072 4.809 4.740 -0.005 0.000 0.183 51 N C -0.027 175.467 175.510 -0.026 0.000 1.094 51 N CA 0.122 53.151 53.050 -0.034 0.000 0.885 51 N CB 0.887 39.356 38.487 -0.031 0.000 1.065 51 N HN 0.022 nan 8.380 nan 0.000 0.472 52 A N 0.829 123.625 122.820 -0.041 0.000 2.281 52 A HA 0.331 4.649 4.320 -0.005 0.000 0.329 52 A C 1.265 178.834 177.584 -0.025 0.000 1.122 52 A CA -0.474 51.547 52.037 -0.025 0.000 0.850 52 A CB 1.688 20.670 19.000 -0.029 0.000 1.207 52 A HN -0.020 nan 8.150 nan 0.000 0.495 53 K N -0.303 120.089 120.400 -0.012 0.000 2.032 53 K HA -0.126 4.191 4.320 -0.005 0.000 0.209 53 K C 0.501 177.076 176.600 -0.042 0.000 1.048 53 K CA 2.051 58.329 56.287 -0.015 0.000 0.927 53 K CB -0.072 32.427 32.500 -0.002 0.000 0.712 53 K HN 0.629 nan 8.250 nan 0.000 0.441 54 K N -0.710 119.650 120.400 -0.065 0.000 2.587 54 K HA 0.218 4.535 4.320 -0.005 0.000 0.276 54 K C -2.187 174.322 176.600 -0.151 0.000 0.956 54 K CA -0.802 55.406 56.287 -0.131 0.000 0.857 54 K CB 2.219 34.605 32.500 -0.189 0.000 1.431 54 K HN -0.096 nan 8.250 nan 0.000 0.420 55 V N 4.418 124.214 119.914 -0.196 0.000 2.531 55 V HA 0.530 4.647 4.120 -0.005 0.000 0.301 55 V C -1.762 174.204 176.094 -0.215 0.000 1.034 55 V CA -0.452 61.753 62.300 -0.159 0.000 0.865 55 V CB 1.110 32.859 31.823 -0.124 0.000 0.995 55 V HN 0.723 nan 8.190 nan 0.000 0.424 56 Y N 4.634 124.878 120.300 -0.093 0.000 2.308 56 Y HA 0.617 5.165 4.550 -0.004 0.000 0.329 56 Y C 0.289 176.085 175.900 -0.174 0.000 1.111 56 Y CA -0.412 57.614 58.100 -0.124 0.000 1.179 56 Y CB 1.907 40.293 38.460 -0.123 0.000 1.201 56 Y HN 0.437 nan 8.280 nan 0.000 0.483 57 V N 5.771 125.661 119.914 -0.039 0.000 2.407 57 V HA 0.343 4.460 4.120 -0.005 0.000 0.291 57 V C -0.181 175.800 176.094 -0.189 0.000 1.018 57 V CA -0.946 61.275 62.300 -0.133 0.000 0.842 57 V CB 1.159 32.880 31.823 -0.170 0.000 0.996 57 V HN 0.593 nan 8.190 nan 0.000 0.426 58 I N 4.298 124.767 120.570 -0.168 0.000 2.325 58 I HA 0.485 4.653 4.170 -0.005 0.000 0.291 58 I C -0.039 175.992 176.117 -0.144 0.000 1.019 58 I CA 0.019 61.220 61.300 -0.164 0.000 1.302 58 I CB 1.218 39.136 38.000 -0.136 0.000 1.401 58 I HN 0.622 nan 8.210 nan 0.000 0.485 59 E N 5.703 125.811 120.200 -0.153 0.000 2.275 59 E HA 0.285 4.633 4.350 -0.005 0.000 0.270 59 E C -0.246 176.457 176.600 0.172 0.000 0.882 59 E CA -0.537 55.849 56.400 -0.023 0.000 0.758 59 E CB 1.843 31.497 29.700 -0.077 0.000 1.195 59 E HN 0.497 nan 8.360 nan 0.000 0.419 60 I N 2.424 123.090 120.570 0.160 0.000 2.585 60 I HA 0.152 4.319 4.170 -0.005 0.000 0.254 60 I C 0.158 176.407 176.117 0.220 0.000 1.129 60 I CA 0.609 62.012 61.300 0.173 0.000 1.455 60 I CB 0.291 38.334 38.000 0.072 0.000 1.111 60 I HN 0.534 nan 8.210 nan 0.000 0.433 61 D N 0.988 121.524 120.400 0.227 0.000 2.393 61 D HA 0.061 4.698 4.640 -0.005 0.000 0.232 61 D C 0.941 177.361 176.300 0.201 0.000 1.192 61 D CA 0.194 54.301 54.000 0.179 0.000 0.882 61 D CB 0.642 41.538 40.800 0.161 0.000 1.038 61 D HN 0.157 nan 8.370 nan 0.000 0.499 62 K N 1.264 121.660 120.400 -0.007 0.000 2.362 62 K HA -0.090 4.227 4.320 -0.005 0.000 0.200 62 K C 1.736 178.220 176.600 -0.193 0.000 1.046 62 K CA 0.591 56.674 56.287 -0.340 0.000 0.952 62 K CB 0.102 32.332 32.500 -0.450 0.000 0.753 62 K HN 0.404 nan 8.250 nan 0.000 0.466 63 S N 0.766 116.450 115.700 -0.027 0.000 2.507 63 S HA -0.056 4.411 4.470 -0.005 0.000 0.235 63 S C 1.668 176.326 174.600 0.095 0.000 0.988 63 S CA 0.645 58.856 58.200 0.018 0.000 0.944 63 S CB -0.286 62.946 63.200 0.054 0.000 0.762 63 S HN 0.248 nan 8.310 nan 0.000 0.526 64 L N 0.788 122.133 121.223 0.204 0.000 2.591 64 L HA 0.252 4.589 4.340 -0.005 0.000 0.228 64 L C 2.520 179.620 176.870 0.383 0.000 1.133 64 L CA 0.378 55.444 54.840 0.375 0.000 0.880 64 L CB -0.381 41.946 42.059 0.447 0.000 1.033 64 L HN 0.411 nan 8.230 nan 0.000 0.450 65 E N 1.311 121.656 120.200 0.243 0.000 2.118 65 E HA -0.217 4.130 4.350 -0.005 0.000 0.195 65 E C -0.641 176.051 176.600 0.153 0.000 0.992 65 E CA 1.223 57.781 56.400 0.264 0.000 0.804 65 E CB -0.360 29.323 29.700 -0.027 0.000 0.741 65 E HN 0.329 nan 8.360 nan 0.000 0.458 66 P HA -0.175 nan 4.420 nan 0.000 0.216 66 P C 0.477 177.707 177.300 -0.116 0.000 1.150 66 P CA 1.280 64.309 63.100 -0.118 0.000 0.843 66 P CB -0.131 31.403 31.700 -0.278 0.000 0.787 67 Y N -0.187 120.158 120.300 0.077 0.000 2.181 67 Y HA -0.147 4.400 4.550 -0.006 0.000 0.288 67 Y C 2.616 178.567 175.900 0.085 0.000 1.146 67 Y CA 1.285 59.424 58.100 0.065 0.000 1.164 67 Y CB -1.600 36.892 38.460 0.053 0.000 0.982 67 Y HN -0.092 nan 8.280 nan 0.000 0.515 68 A N 0.483 123.468 122.820 0.276 0.000 1.877 68 A HA -0.206 4.111 4.320 -0.005 0.000 0.216 68 A C 2.133 179.812 177.584 0.158 0.000 1.186 68 A CA 1.875 54.034 52.037 0.203 0.000 0.620 68 A CB -0.761 18.390 19.000 0.251 0.000 0.822 68 A HN 0.441 nan 8.150 nan 0.000 0.443 69 N N 0.178 118.965 118.700 0.145 0.000 2.069 69 N HA -0.191 4.546 4.740 -0.005 0.000 0.191 69 N C 1.947 177.499 175.510 0.070 0.000 1.031 69 N CA 2.391 55.498 53.050 0.096 0.000 0.852 69 N CB -0.598 37.928 38.487 0.065 0.000 1.018 69 N HN 0.639 nan 8.380 nan 0.000 0.423 70 K N 1.702 122.140 120.400 0.063 0.000 2.057 70 K HA -0.003 4.314 4.320 -0.005 0.000 0.207 70 K C 2.328 178.976 176.600 0.080 0.000 1.049 70 K CA 0.984 57.303 56.287 0.052 0.000 0.931 70 K CB -1.077 31.450 32.500 0.046 0.000 0.714 70 K HN 0.172 nan 8.250 nan 0.000 0.440 71 L N 0.163 121.464 121.223 0.130 0.000 2.056 71 L HA -0.163 4.174 4.340 -0.005 0.000 0.207 71 L C 2.683 179.665 176.870 0.186 0.000 1.078 71 L CA 1.508 56.466 54.840 0.197 0.000 0.749 71 L CB -0.205 41.971 42.059 0.194 0.000 0.901 71 L HN 0.395 nan 8.230 nan 0.000 0.433 72 K N -0.097 120.376 120.400 0.121 0.000 2.362 72 K HA -0.151 4.167 4.320 -0.005 0.000 0.200 72 K C 1.746 178.371 176.600 0.042 0.000 1.046 72 K CA 0.825 57.166 56.287 0.090 0.000 0.952 72 K CB 0.027 32.572 32.500 0.075 0.000 0.753 72 K HN 0.408 nan 8.250 nan 0.000 0.466 73 E N 0.417 120.629 120.200 0.020 0.000 2.216 73 E HA -0.067 4.280 4.350 -0.005 0.000 0.192 73 E C 1.583 178.129 176.600 -0.090 0.000 0.988 73 E CA 0.655 57.041 56.400 -0.023 0.000 0.834 73 E CB 0.193 29.881 29.700 -0.020 0.000 0.772 73 E HN 0.252 nan 8.360 nan 0.000 0.479 74 L N -0.838 120.293 121.223 -0.154 0.000 2.515 74 L HA 0.135 4.473 4.340 -0.005 0.000 0.223 74 L C -0.150 176.283 176.870 -0.728 0.000 1.079 74 L CA 0.082 54.654 54.840 -0.446 0.000 0.857 74 L CB 0.404 42.127 42.059 -0.559 0.000 1.050 74 L HN 0.013 nan 8.230 nan 0.000 0.476 75 Y N -0.133 120.165 120.300 -0.003 0.000 2.442 75 Y HA 0.218 4.764 4.550 -0.006 0.000 0.344 75 Y C 0.590 176.482 175.900 -0.014 0.000 0.976 75 Y CA -1.547 56.547 58.100 -0.010 0.000 1.040 75 Y CB 0.900 39.351 38.460 -0.014 0.000 1.228 75 Y HN -0.055 nan 8.280 nan 0.000 0.451 76 N N 0.256 119.029 118.700 0.122 0.000 2.336 76 N HA -0.062 4.675 4.740 -0.005 0.000 0.189 76 N C -0.181 175.352 175.510 0.039 0.000 1.113 76 N CA 0.168 53.254 53.050 0.059 0.000 0.858 76 N CB -0.087 38.417 38.487 0.030 0.000 0.970 76 N HN 0.660 nan 8.380 nan 0.000 0.471 77 N N 0.545 119.276 118.700 0.050 0.000 2.338 77 N HA 0.151 4.888 4.740 -0.005 0.000 0.251 77 N C -0.802 174.665 175.510 -0.071 0.000 1.199 77 N CA -0.374 52.664 53.050 -0.020 0.000 0.879 77 N CB 0.113 38.588 38.487 -0.019 0.000 1.159 77 N HN 0.199 nan 8.380 nan 0.000 0.514 78 I N 0.390 120.933 120.570 -0.045 0.000 2.378 78 I HA 0.291 4.458 4.170 -0.005 0.000 0.291 78 I C -0.317 175.746 176.117 -0.089 0.000 0.992 78 I CA -0.689 60.564 61.300 -0.080 0.000 1.154 78 I CB 2.004 39.986 38.000 -0.031 0.000 1.315 78 I HN 0.050 nan 8.210 nan 0.000 0.448 79 E N 7.104 127.219 120.200 -0.140 0.000 2.191 79 E HA 0.407 4.754 4.350 -0.005 0.000 0.263 79 E C -1.204 175.337 176.600 -0.098 0.000 0.881 79 E CA -0.733 55.608 56.400 -0.099 0.000 0.757 79 E CB 1.482 31.117 29.700 -0.109 0.000 1.147 79 E HN 0.395 nan 8.360 nan 0.000 0.414 80 I N 5.614 126.089 120.570 -0.159 0.000 2.365 80 I HA 0.304 4.471 4.170 -0.005 0.000 0.291 80 I C 0.229 176.099 176.117 -0.411 0.000 1.004 80 I CA -0.576 60.492 61.300 -0.387 0.000 1.311 80 I CB 0.924 38.534 38.000 -0.649 0.000 1.401 80 I HN 0.570 nan 8.210 nan 0.000 0.491 81 I N 5.570 125.889 120.570 -0.419 0.000 2.382 81 I HA 0.213 4.380 4.170 -0.005 0.000 0.285 81 I C -0.901 175.024 176.117 -0.319 0.000 1.007 81 I CA -0.509 60.636 61.300 -0.257 0.000 1.142 81 I CB 0.894 38.829 38.000 -0.108 0.000 1.289 81 I HN 0.465 nan 8.210 nan 0.000 0.453 82 W N 6.302 127.619 121.300 0.029 0.000 2.437 82 W HA 0.597 5.254 4.660 -0.005 0.000 0.312 82 W C 0.828 177.353 176.519 0.010 0.000 1.242 82 W CA 0.134 57.492 57.345 0.021 0.000 1.340 82 W CB 1.042 30.516 29.460 0.023 0.000 1.327 82 W HN 0.654 nan 8.180 nan 0.000 0.476 83 G N 2.113 111.030 108.800 0.195 0.000 2.333 83 G HA2 0.042 4.000 3.960 -0.005 0.000 0.288 83 G HA3 0.042 4.000 3.960 -0.005 0.000 0.288 83 G C -2.127 172.806 174.900 0.056 0.000 1.286 83 G CA -1.050 44.116 45.100 0.111 0.000 0.865 83 G HN 0.166 nan 8.290 nan 0.000 0.506 84 D N 0.585 121.003 120.400 0.029 0.000 2.317 84 D HA 0.550 5.187 4.640 -0.005 0.000 0.234 84 D C 1.398 177.689 176.300 -0.014 0.000 1.112 84 D CA 0.331 54.333 54.000 0.005 0.000 0.840 84 D CB 1.502 42.306 40.800 0.005 0.000 1.078 84 D HN 0.660 nan 8.370 nan 0.000 0.486 85 A N 4.364 127.163 122.820 -0.035 0.000 2.076 85 A HA -0.117 4.201 4.320 -0.005 0.000 0.220 85 A C 2.072 179.636 177.584 -0.033 0.000 1.160 85 A CA 0.895 52.901 52.037 -0.052 0.000 0.653 85 A CB -0.267 18.684 19.000 -0.081 0.000 0.801 85 A HN 0.726 nan 8.150 nan 0.000 0.455 86 L N -1.889 119.321 121.223 -0.021 0.000 2.558 86 L HA 0.023 4.360 4.340 -0.005 0.000 0.225 86 L C 2.079 178.953 176.870 0.007 0.000 1.128 86 L CA 0.699 55.537 54.840 -0.002 0.000 0.868 86 L CB -0.060 41.996 42.059 -0.004 0.000 1.006 86 L HN 0.363 nan 8.230 nan 0.000 0.454 87 K N -0.936 119.465 120.400 0.003 0.000 2.367 87 K HA 0.151 4.468 4.320 -0.005 0.000 0.198 87 K C 0.557 177.163 176.600 0.009 0.000 1.132 87 K CA -0.053 56.239 56.287 0.009 0.000 0.941 87 K CB 0.745 33.250 32.500 0.009 0.000 1.052 87 K HN -0.089 nan 8.250 nan 0.000 0.507 88 V N 3.661 123.575 119.914 0.000 0.000 2.617 88 V HA -0.093 4.024 4.120 -0.005 0.000 0.304 88 V C 0.168 176.263 176.094 0.002 0.000 1.040 88 V CA 0.154 62.450 62.300 -0.006 0.000 1.149 88 V CB 0.352 32.157 31.823 -0.030 0.000 0.914 88 V HN 0.221 nan 8.190 nan 0.000 0.487 89 D N 4.475 124.879 120.400 0.006 0.000 2.359 89 D HA 0.107 4.744 4.640 -0.005 0.000 0.250 89 D C 0.951 177.263 176.300 0.020 0.000 1.264 89 D CA 0.148 54.158 54.000 0.017 0.000 0.911 89 D CB 0.670 41.479 40.800 0.016 0.000 1.056 89 D HN 0.486 nan 8.370 nan 0.000 0.499 90 L N 3.186 124.439 121.223 0.051 0.000 2.275 90 L HA -0.118 4.220 4.340 -0.005 0.000 0.215 90 L C 1.843 178.777 176.870 0.107 0.000 1.119 90 L CA 0.282 55.190 54.840 0.113 0.000 0.790 90 L CB -0.296 41.880 42.059 0.195 0.000 0.919 90 L HN 0.324 nan 8.230 nan 0.000 0.443 91 N N 0.423 119.155 118.700 0.053 0.000 2.272 91 N HA -0.151 4.586 4.740 -0.005 0.000 0.185 91 N C 1.473 176.984 175.510 0.000 0.000 1.014 91 N CA 1.046 54.106 53.050 0.017 0.000 0.870 91 N CB -0.092 38.405 38.487 0.017 0.000 0.975 91 N HN 0.320 nan 8.380 nan 0.000 0.433 92 K N 0.414 120.816 120.400 0.003 0.000 2.444 92 K HA 0.166 4.484 4.320 -0.005 0.000 0.193 92 K C 0.431 177.016 176.600 -0.027 0.000 1.024 92 K CA 0.094 56.377 56.287 -0.006 0.000 1.077 92 K CB 0.391 32.889 32.500 -0.003 0.000 0.833 92 K HN 0.221 nan 8.250 nan 0.000 0.517 93 L N 1.976 123.173 121.223 -0.043 0.000 2.325 93 L HA 0.200 4.537 4.340 -0.005 0.000 0.278 93 L C 0.341 177.215 176.870 0.006 0.000 1.023 93 L CA -0.755 54.010 54.840 -0.125 0.000 0.811 93 L CB 1.446 43.330 42.059 -0.293 0.000 1.249 93 L HN 0.009 nan 8.230 nan 0.000 0.431 94 D N 1.787 122.271 120.400 0.141 0.000 2.894 94 D HA 0.090 4.727 4.640 -0.005 0.000 0.248 94 D C -0.172 176.261 176.300 0.221 0.000 1.291 94 D CA -0.440 53.640 54.000 0.134 0.000 0.840 94 D CB -0.444 40.445 40.800 0.148 0.000 1.044 94 D HN 0.227 nan 8.370 nan 0.000 0.484 95 F N 0.080 120.118 119.950 0.147 0.000 2.370 95 F HA 0.432 4.956 4.527 -0.004 0.000 0.324 95 F C 1.195 177.063 175.800 0.113 0.000 1.116 95 F CA -1.043 57.052 58.000 0.158 0.000 1.123 95 F CB 0.642 39.730 39.000 0.147 0.000 1.238 95 F HN -0.152 nan 8.300 nan 0.000 0.536 96 N N -0.004 118.816 118.700 0.200 0.000 2.181 96 N HA 0.176 4.913 4.740 -0.005 0.000 0.207 96 N C -0.739 174.935 175.510 0.273 0.000 1.182 96 N CA -0.144 52.986 53.050 0.132 0.000 0.893 96 N CB 0.378 38.918 38.487 0.088 0.000 1.032 96 N HN 0.694 nan 8.380 nan 0.000 0.513 97 K N 0.021 120.627 120.400 0.343 0.000 2.482 97 K HA 0.604 4.921 4.320 -0.005 0.000 0.257 97 K C -1.476 175.206 176.600 0.138 0.000 0.969 97 K CA -0.860 55.564 56.287 0.227 0.000 0.842 97 K CB 3.286 35.864 32.500 0.132 0.000 1.359 97 K HN -0.209 nan 8.250 nan 0.000 0.441 98 V N 1.576 121.442 119.914 -0.079 0.000 2.577 98 V HA 0.482 4.599 4.120 -0.005 0.000 0.303 98 V C -1.024 174.963 176.094 -0.178 0.000 1.042 98 V CA -0.892 61.274 62.300 -0.223 0.000 0.872 98 V CB 1.823 33.395 31.823 -0.418 0.000 0.998 98 V HN 0.471 nan 8.190 nan 0.000 0.423 99 V N 2.969 122.794 119.914 -0.149 0.000 2.569 99 V HA 0.970 5.087 4.120 -0.005 0.000 0.301 99 V C -0.119 175.903 176.094 -0.120 0.000 1.044 99 V CA -0.277 61.958 62.300 -0.108 0.000 0.874 99 V CB 1.608 33.392 31.823 -0.064 0.000 1.002 99 V HN 1.196 nan 8.190 nan 0.000 0.424 100 A N 3.515 126.262 122.820 -0.121 0.000 2.594 100 A HA 0.726 5.043 4.320 -0.005 0.000 0.296 100 A C -1.180 176.337 177.584 -0.113 0.000 1.061 100 A CA -0.672 51.288 52.037 -0.127 0.000 0.689 100 A CB 1.651 20.546 19.000 -0.175 0.000 1.280 100 A HN 0.761 nan 8.150 nan 0.000 0.406 101 N N 1.869 120.527 118.700 -0.070 0.000 2.469 101 N HA 0.431 5.168 4.740 -0.005 0.000 0.239 101 N C -0.639 174.808 175.510 -0.105 0.000 1.053 101 N CA -0.119 52.905 53.050 -0.043 0.000 0.937 101 N CB -0.153 38.373 38.487 0.063 0.000 1.163 101 N HN 0.567 nan 8.380 nan 0.000 0.509 102 L N 3.780 124.887 121.223 -0.194 0.000 2.439 102 L HA 0.339 4.676 4.340 -0.005 0.000 0.269 102 L C -1.663 175.108 176.870 -0.166 0.000 1.179 102 L CA -1.790 52.918 54.840 -0.220 0.000 0.828 102 L CB 0.319 42.170 42.059 -0.348 0.000 1.106 102 L HN 0.410 nan 8.230 nan 0.000 0.467 103 P HA -0.037 nan 4.420 nan 0.000 0.266 103 P C -0.113 177.066 177.300 -0.202 0.000 1.215 103 P CA -0.078 62.909 63.100 -0.189 0.000 0.763 103 P CB 0.217 31.797 31.700 -0.199 0.000 0.806 104 Y N 3.740 123.923 120.300 -0.196 0.000 2.333 104 Y HA -0.249 4.298 4.550 -0.005 0.000 0.290 104 Y C 1.758 177.547 175.900 -0.185 0.000 1.144 104 Y CA 1.226 59.205 58.100 -0.201 0.000 1.228 104 Y CB -1.380 36.971 38.460 -0.181 0.000 0.985 104 Y HN 0.295 nan 8.280 nan 0.000 0.542 105 Q N 2.068 121.501 119.800 -0.612 0.000 2.437 105 Q HA -0.056 4.281 4.340 -0.005 0.000 0.210 105 Q C 1.615 177.494 176.000 -0.202 0.000 0.972 105 Q CA 1.929 57.489 55.803 -0.404 0.000 0.903 105 Q CB -0.837 27.612 28.738 -0.482 0.000 0.967 105 Q HN 0.884 nan 8.270 nan 0.000 0.486 106 I N -3.976 116.482 120.570 -0.186 0.000 3.956 106 I HA 0.313 4.480 4.170 -0.005 0.000 0.333 106 I C 1.021 177.079 176.117 -0.099 0.000 1.302 106 I CA -0.233 60.998 61.300 -0.115 0.000 1.122 106 I CB 0.232 38.169 38.000 -0.106 0.000 1.013 106 I HN -0.054 nan 8.210 nan 0.000 0.405 107 S N 1.380 116.979 115.700 -0.169 0.000 2.368 107 S HA -0.261 4.206 4.470 -0.005 0.000 0.226 107 S C 2.085 176.639 174.600 -0.076 0.000 1.044 107 S CA 2.385 60.443 58.200 -0.236 0.000 1.062 107 S CB -0.382 62.386 63.200 -0.721 0.000 0.931 107 S HN 0.710 nan 8.310 nan 0.000 0.440 108 S N 1.203 116.908 115.700 0.008 0.000 2.329 108 S HA -0.002 4.465 4.470 -0.005 0.000 0.215 108 S C -0.726 174.066 174.600 0.320 0.000 1.031 108 S CA 1.112 59.507 58.200 0.325 0.000 0.985 108 S CB -1.087 62.372 63.200 0.432 0.000 0.917 108 S HN 0.358 nan 8.310 nan 0.000 0.441 109 P HA -0.071 nan 4.420 nan 0.000 0.216 109 P C 1.575 178.977 177.300 0.170 0.000 1.150 109 P CA 0.831 64.059 63.100 0.213 0.000 0.837 109 P CB -0.190 31.578 31.700 0.113 0.000 0.786 110 I N 0.098 120.719 120.570 0.086 0.000 2.226 110 I HA -0.189 3.978 4.170 -0.005 0.000 0.245 110 I C 2.015 178.169 176.117 0.062 0.000 1.100 110 I CA 1.884 63.212 61.300 0.046 0.000 1.374 110 I CB -1.243 36.740 38.000 -0.029 0.000 1.057 110 I HN -0.087 nan 8.210 nan 0.000 0.413 111 T N 0.402 114.981 114.554 0.042 0.000 2.708 111 T HA -0.169 4.178 4.350 -0.005 0.000 0.266 111 T C 1.674 176.310 174.700 -0.106 0.000 1.037 111 T CA 1.962 64.033 62.100 -0.047 0.000 1.146 111 T CB -0.466 68.307 68.868 -0.158 0.000 0.865 111 T HN 0.230 nan 8.240 nan 0.000 0.435 112 F N 1.825 121.882 119.950 0.179 0.000 2.206 112 F HA 0.110 4.635 4.527 -0.004 0.000 0.298 112 F C 2.773 178.661 175.800 0.147 0.000 1.090 112 F CA 0.946 59.039 58.000 0.154 0.000 1.323 112 F CB -0.962 38.108 39.000 0.117 0.000 1.028 112 F HN 0.113 nan 8.300 nan 0.000 0.492 113 K N 0.915 121.478 120.400 0.272 0.000 2.063 113 K HA -0.099 4.218 4.320 -0.005 0.000 0.208 113 K C 1.965 178.693 176.600 0.214 0.000 1.048 113 K CA 1.833 58.239 56.287 0.199 0.000 0.928 113 K CB -1.444 31.140 32.500 0.140 0.000 0.713 113 K HN 0.363 nan 8.250 nan 0.000 0.442 114 L N -0.316 121.045 121.223 0.230 0.000 2.027 114 L HA -0.055 4.282 4.340 -0.005 0.000 0.206 114 L C 2.765 179.949 176.870 0.522 0.000 1.074 114 L CA 1.255 56.303 54.840 0.346 0.000 0.745 114 L CB -0.384 41.809 42.059 0.224 0.000 0.898 114 L HN 0.296 nan 8.230 nan 0.000 0.433 115 I N -0.098 120.738 120.570 0.443 0.000 2.208 115 I HA -0.340 3.827 4.170 -0.005 0.000 0.245 115 I C 2.701 178.900 176.117 0.136 0.000 1.097 115 I CA 1.374 62.816 61.300 0.237 0.000 1.363 115 I CB -0.295 37.818 38.000 0.188 0.000 1.051 115 I HN 0.239 nan 8.210 nan 0.000 0.413 116 K N 0.818 121.331 120.400 0.188 0.000 2.044 116 K HA -0.249 4.068 4.320 -0.005 0.000 0.210 116 K C 2.468 179.128 176.600 0.100 0.000 1.049 116 K CA 1.477 57.845 56.287 0.136 0.000 0.927 116 K CB -0.127 32.463 32.500 0.149 0.000 0.713 116 K HN 0.081 nan 8.250 nan 0.000 0.443 117 R N 0.444 121.028 120.500 0.141 0.000 2.115 117 R HA -0.056 4.281 4.340 -0.005 0.000 0.230 117 R C 0.107 176.439 176.300 0.054 0.000 1.111 117 R CA 1.348 57.513 56.100 0.108 0.000 0.976 117 R CB -0.431 29.974 30.300 0.175 0.000 0.870 117 R HN 0.482 nan 8.270 nan 0.000 0.445 118 G N -0.194 108.654 108.800 0.081 0.000 2.712 118 G HA2 -0.106 3.852 3.960 -0.005 0.000 0.686 118 G HA3 -0.106 3.852 3.960 -0.005 0.000 0.686 118 G C -0.681 174.253 174.900 0.056 0.000 1.181 118 G CA -0.232 44.828 45.100 -0.068 0.000 0.762 118 G HN 0.379 nan 8.290 nan 0.000 0.641 119 F N -1.287 118.666 119.950 0.006 0.000 2.744 119 F HA 0.674 5.199 4.527 -0.004 0.000 0.311 119 F C 0.163 175.983 175.800 0.033 0.000 1.144 119 F CA -0.808 57.203 58.000 0.019 0.000 0.938 119 F CB 0.258 39.343 39.000 0.142 0.000 1.292 119 F HN 0.326 nan 8.300 nan 0.000 0.444 120 D N 0.716 121.267 120.400 0.251 0.000 2.097 120 D HA 0.093 4.730 4.640 -0.005 0.000 0.197 120 D C -0.133 176.327 176.300 0.266 0.000 0.984 120 D CA 2.092 56.192 54.000 0.166 0.000 0.826 120 D CB 0.197 41.076 40.800 0.132 0.000 0.973 120 D HN 0.416 nan 8.370 nan 0.000 0.460 121 L N -1.175 120.331 121.223 0.473 0.000 2.592 121 L HA 0.577 4.914 4.340 -0.005 0.000 0.258 121 L C -1.974 175.075 176.870 0.299 0.000 0.926 121 L CA -0.677 54.404 54.840 0.402 0.000 0.885 121 L CB 1.850 44.029 42.059 0.200 0.000 1.380 121 L HN -0.078 nan 8.230 nan 0.000 0.415 122 A N 3.604 126.539 122.820 0.192 0.000 2.401 122 A HA 0.909 5.226 4.320 -0.005 0.000 0.310 122 A C -1.620 175.973 177.584 0.014 0.000 1.075 122 A CA -0.583 51.377 52.037 -0.128 0.000 0.746 122 A CB 2.038 20.712 19.000 -0.543 0.000 1.277 122 A HN 0.549 nan 8.150 nan 0.000 0.425 123 V N 3.078 122.977 119.914 -0.024 0.000 2.419 123 V HA 0.480 4.597 4.120 -0.005 0.000 0.287 123 V C -0.725 175.354 176.094 -0.025 0.000 1.017 123 V CA -0.068 62.245 62.300 0.021 0.000 0.844 123 V CB 0.728 32.571 31.823 0.033 0.000 1.011 123 V HN 0.740 nan 8.190 nan 0.000 0.429 124 L N 4.483 125.700 121.223 -0.010 0.000 2.401 124 L HA 0.663 5.001 4.340 -0.005 0.000 0.266 124 L C -0.504 176.280 176.870 -0.142 0.000 0.991 124 L CA -0.754 53.992 54.840 -0.156 0.000 0.818 124 L CB 2.423 44.299 42.059 -0.305 0.000 1.321 124 L HN 0.585 nan 8.230 nan 0.000 0.413 125 M N 2.282 121.765 119.600 -0.194 0.000 2.188 125 M HA 0.464 4.941 4.480 -0.005 0.000 0.357 125 M C -1.541 174.608 176.300 -0.252 0.000 1.204 125 M CA 0.353 55.608 55.300 -0.075 0.000 1.095 125 M CB 0.523 33.140 32.600 0.028 0.000 1.604 125 M HN 0.326 nan 8.290 nan 0.000 0.464 126 Y N 1.409 121.751 120.300 0.071 0.000 2.633 126 Y HA 0.425 4.973 4.550 -0.004 0.000 0.339 126 Y C -0.162 175.770 175.900 0.053 0.000 1.045 126 Y CA -0.900 57.221 58.100 0.035 0.000 1.098 126 Y CB 1.385 39.916 38.460 0.118 0.000 1.296 126 Y HN 0.522 nan 8.280 nan 0.000 0.494 127 Q N 0.637 120.546 119.800 0.183 0.000 2.349 127 Q HA -0.088 4.249 4.340 -0.005 0.000 0.287 127 Q C 0.290 176.436 176.000 0.243 0.000 1.044 127 Q CA 0.166 56.035 55.803 0.110 0.000 0.918 127 Q CB 0.477 29.191 28.738 -0.041 0.000 1.242 127 Q HN 0.756 nan 8.270 nan 0.000 0.405 128 Y N 2.722 123.085 120.300 0.104 0.000 2.114 128 Y HA -0.309 4.238 4.550 -0.004 0.000 0.282 128 Y C 1.739 177.688 175.900 0.082 0.000 1.165 128 Y CA 2.120 60.286 58.100 0.109 0.000 1.148 128 Y CB 0.249 38.770 38.460 0.102 0.000 0.972 128 Y HN 0.675 nan 8.280 nan 0.000 0.504 129 E N -0.623 119.559 120.200 -0.031 0.000 2.110 129 E HA -0.232 4.115 4.350 -0.005 0.000 0.193 129 E C 2.196 178.732 176.600 -0.107 0.000 0.988 129 E CA 1.274 57.588 56.400 -0.143 0.000 0.804 129 E CB -0.889 28.789 29.700 -0.037 0.000 0.745 129 E HN 0.567 nan 8.360 nan 0.000 0.458 130 F N 1.508 121.382 119.950 -0.126 0.000 2.102 130 F HA -0.214 4.310 4.527 -0.005 0.000 0.298 130 F C 2.335 177.993 175.800 -0.238 0.000 1.105 130 F CA 1.597 59.510 58.000 -0.146 0.000 1.239 130 F CB -0.257 38.701 39.000 -0.069 0.000 0.991 130 F HN -0.001 nan 8.300 nan 0.000 0.474 131 A N 0.172 122.995 122.820 0.004 0.000 1.883 131 A HA -0.241 4.076 4.320 -0.005 0.000 0.217 131 A C 2.258 179.719 177.584 -0.205 0.000 1.186 131 A CA 1.957 53.935 52.037 -0.097 0.000 0.624 131 A CB -0.747 18.307 19.000 0.090 0.000 0.822 131 A HN 0.421 nan 8.150 nan 0.000 0.444 132 K N -0.703 119.508 120.400 -0.313 0.000 2.063 132 K HA -0.166 4.152 4.320 -0.005 0.000 0.208 132 K C 2.311 178.772 176.600 -0.232 0.000 1.048 132 K CA 1.640 57.740 56.287 -0.312 0.000 0.928 132 K CB -0.204 32.022 32.500 -0.456 0.000 0.713 132 K HN 0.446 nan 8.250 nan 0.000 0.442 133 R N 0.338 120.662 120.500 -0.293 0.000 2.075 133 R HA -0.017 4.320 4.340 -0.005 0.000 0.232 133 R C 2.412 178.524 176.300 -0.312 0.000 1.126 133 R CA 1.397 57.312 56.100 -0.307 0.000 0.963 133 R CB -0.227 29.828 30.300 -0.409 0.000 0.858 133 R HN 0.170 nan 8.270 nan 0.000 0.435 134 M N 0.398 119.761 119.600 -0.394 0.000 2.108 134 M HA -0.145 4.332 4.480 -0.005 0.000 0.261 134 M C 2.081 178.297 176.300 -0.140 0.000 1.066 134 M CA 1.607 56.719 55.300 -0.314 0.000 1.107 134 M CB -0.115 32.273 32.600 -0.354 0.000 1.356 134 M HN 0.158 nan 8.290 nan 0.000 0.406 135 V N -2.954 116.902 119.914 -0.097 0.000 3.621 135 V HA 0.435 4.552 4.120 -0.005 0.000 0.285 135 V C 0.882 176.990 176.094 0.023 0.000 1.346 135 V CA -0.360 61.932 62.300 -0.014 0.000 1.104 135 V CB -1.434 30.389 31.823 0.001 0.000 0.913 135 V HN 0.208 nan 8.190 nan 0.000 0.432 136 A N 1.278 124.111 122.820 0.022 0.000 2.540 136 A HA 0.666 4.983 4.320 -0.005 0.000 0.239 136 A C 0.782 178.458 177.584 0.153 0.000 1.061 136 A CA 0.534 52.618 52.037 0.079 0.000 0.758 136 A CB -0.094 18.963 19.000 0.095 0.000 0.991 136 A HN 1.341 nan 8.150 nan 0.000 0.502 137 A N 2.108 124.960 122.820 0.053 0.000 2.371 137 A HA 0.606 4.924 4.320 -0.005 0.000 0.257 137 A C 0.944 178.326 177.584 -0.336 0.000 1.089 137 A CA 0.095 52.097 52.037 -0.058 0.000 0.794 137 A CB -0.117 18.852 19.000 -0.052 0.000 1.029 137 A HN 2.312 nan 8.150 nan 0.000 0.488 138 A N 0.643 123.040 122.820 -0.705 0.000 2.561 138 A HA 0.446 4.764 4.320 -0.005 0.000 0.234 138 A C 1.656 178.873 177.584 -0.613 0.000 1.055 138 A CA 0.925 52.127 52.037 -1.391 0.000 0.756 138 A CB -0.760 17.763 19.000 -0.795 0.000 0.986 138 A HN 2.776 nan 8.150 nan 0.000 0.505 139 G N 1.021 109.574 108.800 -0.413 0.000 2.184 139 G HA2 -0.181 3.776 3.960 -0.005 0.000 0.264 139 G HA3 -0.181 3.776 3.960 -0.005 0.000 0.264 139 G C 0.565 175.594 174.900 0.216 0.000 0.975 139 G CA 1.423 46.483 45.100 -0.067 0.000 0.642 139 G HN 2.222 nan 8.290 nan 0.000 0.536 140 T N -2.246 112.406 114.554 0.164 0.000 2.936 140 T HA 0.635 4.982 4.350 -0.005 0.000 0.282 140 T C 1.555 176.366 174.700 0.185 0.000 1.003 140 T CA 0.245 62.438 62.100 0.155 0.000 1.005 140 T CB 1.586 70.496 68.868 0.069 0.000 1.097 140 T HN 0.532 nan 8.240 nan 0.000 0.532 141 K N 0.383 120.830 120.400 0.078 0.000 2.152 141 K HA -0.117 4.200 4.320 -0.005 0.000 0.206 141 K C 1.009 177.607 176.600 -0.004 0.000 1.048 141 K CA 1.604 57.890 56.287 -0.002 0.000 0.933 141 K CB -0.188 32.298 32.500 -0.023 0.000 0.721 141 K HN 0.533 nan 8.250 nan 0.000 0.447 142 D N -0.359 120.055 120.400 0.023 0.000 2.339 142 D HA -0.032 4.606 4.640 -0.005 0.000 0.217 142 D C -0.550 175.765 176.300 0.026 0.000 1.050 142 D CA 0.035 54.025 54.000 -0.017 0.000 0.856 142 D CB 0.110 40.876 40.800 -0.058 0.000 0.922 142 D HN 0.151 nan 8.370 nan 0.000 0.518 143 Y N 1.637 121.924 120.300 -0.022 0.000 2.465 143 Y HA 0.373 4.920 4.550 -0.005 0.000 0.331 143 Y C 0.648 176.533 175.900 -0.026 0.000 1.102 143 Y CA 0.308 58.409 58.100 0.001 0.000 1.358 143 Y CB 0.684 39.222 38.460 0.130 0.000 1.213 143 Y HN -0.079 nan 8.280 nan 0.000 0.525 144 G N 5.162 113.595 108.800 -0.611 0.000 2.634 144 G HA2 0.154 4.112 3.960 -0.005 0.000 0.309 144 G HA3 0.154 4.112 3.960 -0.005 0.000 0.309 144 G C -0.125 173.882 174.900 -1.488 0.000 1.299 144 G CA -0.709 43.868 45.100 -0.872 0.000 0.798 144 G HN 0.585 nan 8.290 nan 0.000 0.490 145 R N -1.029 118.519 120.500 -1.586 0.000 2.103 145 R HA -0.121 4.216 4.340 -0.005 0.000 0.242 145 R C 2.514 178.430 176.300 -0.641 0.000 1.142 145 R CA 2.140 57.502 56.100 -1.230 0.000 0.960 145 R CB -0.372 29.568 30.300 -0.600 0.000 0.858 145 R HN 0.360 nan 8.270 nan 0.000 0.439 146 L N 0.555 121.494 121.223 -0.473 0.000 2.046 146 L HA -0.117 4.220 4.340 -0.005 0.000 0.208 146 L C 1.979 178.701 176.870 -0.247 0.000 1.077 146 L CA 1.968 56.653 54.840 -0.259 0.000 0.747 146 L CB -0.464 41.387 42.059 -0.347 0.000 0.896 146 L HN 0.110 nan 8.230 nan 0.000 0.432 147 S N -0.731 114.744 115.700 -0.375 0.000 2.359 147 S HA -0.207 4.260 4.470 -0.005 0.000 0.223 147 S C 1.936 176.434 174.600 -0.169 0.000 1.039 147 S CA 1.740 59.781 58.200 -0.265 0.000 1.042 147 S CB -0.805 62.205 63.200 -0.317 0.000 0.915 147 S HN 0.377 nan 8.310 nan 0.000 0.439 148 V N 2.021 121.751 119.914 -0.307 0.000 2.453 148 V HA -0.079 4.038 4.120 -0.005 0.000 0.247 148 V C 2.693 178.829 176.094 0.069 0.000 1.048 148 V CA 1.390 63.639 62.300 -0.084 0.000 1.049 148 V CB -1.340 30.447 31.823 -0.059 0.000 0.672 148 V HN 0.544 nan 8.190 nan 0.000 0.457 149 A N -0.018 122.811 122.820 0.015 0.000 1.940 149 A HA -0.141 4.176 4.320 -0.005 0.000 0.219 149 A C 2.351 180.168 177.584 0.388 0.000 1.176 149 A CA 2.215 54.365 52.037 0.189 0.000 0.631 149 A CB -0.517 18.514 19.000 0.051 0.000 0.814 149 A HN 0.360 nan 8.150 nan 0.000 0.446 150 V N -0.609 119.462 119.914 0.262 0.000 2.331 150 V HA -0.211 3.907 4.120 -0.005 0.000 0.242 150 V C 2.471 178.660 176.094 0.159 0.000 1.034 150 V CA 1.852 64.257 62.300 0.174 0.000 1.027 150 V CB -0.925 30.907 31.823 0.016 0.000 0.667 150 V HN 0.609 nan 8.190 nan 0.000 0.457 151 Q N 0.815 120.695 119.800 0.133 0.000 2.291 151 Q HA -0.138 4.199 4.340 -0.005 0.000 0.205 151 Q C 2.301 178.437 176.000 0.228 0.000 0.970 151 Q CA 1.618 57.522 55.803 0.168 0.000 0.876 151 Q CB -0.267 28.565 28.738 0.156 0.000 0.935 151 Q HN 0.787 nan 8.270 nan 0.000 0.455 152 S N 0.115 115.921 115.700 0.176 0.000 2.481 152 S HA -0.044 4.423 4.470 -0.005 0.000 0.231 152 S C 1.572 176.325 174.600 0.255 0.000 0.996 152 S CA 0.508 58.800 58.200 0.152 0.000 0.942 152 S CB 0.108 63.403 63.200 0.159 0.000 0.768 152 S HN 0.305 nan 8.310 nan 0.000 0.520 153 R N 0.335 120.967 120.500 0.220 0.000 2.469 153 R HA 0.590 4.927 4.340 -0.005 0.000 0.250 153 R C 0.091 176.449 176.300 0.098 0.000 0.909 153 R CA 0.538 56.728 56.100 0.151 0.000 1.050 153 R CB 1.091 31.489 30.300 0.162 0.000 1.256 153 R HN 0.405 nan 8.270 nan 0.000 0.550 154 A N 0.818 123.714 122.820 0.126 0.000 2.604 154 A HA 0.378 4.695 4.320 -0.005 0.000 0.295 154 A C -1.853 175.799 177.584 0.113 0.000 1.067 154 A CA -0.941 51.147 52.037 0.084 0.000 0.683 154 A CB 1.364 20.413 19.000 0.081 0.000 1.281 154 A HN -0.048 nan 8.150 nan 0.000 0.407 155 D N 0.920 121.373 120.400 0.088 0.000 2.264 155 D HA 0.497 5.134 4.640 -0.005 0.000 0.250 155 D C -0.568 175.794 176.300 0.103 0.000 1.113 155 D CA 0.298 54.355 54.000 0.095 0.000 0.871 155 D CB 1.751 42.592 40.800 0.068 0.000 1.167 155 D HN 0.238 nan 8.370 nan 0.000 0.447 156 V N 2.221 122.195 119.914 0.099 0.000 2.760 156 V HA 0.394 4.511 4.120 -0.005 0.000 0.309 156 V C -0.266 175.878 176.094 0.084 0.000 1.077 156 V CA -0.787 61.570 62.300 0.096 0.000 0.910 156 V CB 2.341 34.212 31.823 0.079 0.000 1.008 156 V HN 0.619 nan 8.190 nan 0.000 0.424 157 E N 4.183 124.438 120.200 0.092 0.000 2.366 157 E HA 0.624 4.971 4.350 -0.005 0.000 0.278 157 E C -1.540 175.124 176.600 0.106 0.000 0.923 157 E CA -0.985 55.467 56.400 0.087 0.000 0.761 157 E CB 2.552 32.301 29.700 0.082 0.000 1.231 157 E HN 0.503 nan 8.360 nan 0.000 0.443 158 I N 3.264 123.899 120.570 0.108 0.000 2.396 158 I HA 0.023 4.190 4.170 -0.005 0.000 0.289 158 I C 1.022 177.221 176.117 0.136 0.000 1.056 158 I CA -0.289 61.097 61.300 0.142 0.000 1.365 158 I CB 1.288 39.388 38.000 0.166 0.000 1.407 158 I HN 0.531 nan 8.210 nan 0.000 0.509 159 V N 6.313 126.314 119.914 0.144 0.000 2.346 159 V HA 0.044 4.161 4.120 -0.005 0.000 0.244 159 V C 0.856 177.035 176.094 0.143 0.000 1.037 159 V CA 1.503 63.880 62.300 0.128 0.000 1.029 159 V CB -0.342 31.555 31.823 0.124 0.000 0.663 159 V HN 0.871 nan 8.190 nan 0.000 0.454 160 A N -0.924 122.005 122.820 0.182 0.000 2.604 160 A HA 0.601 4.918 4.320 -0.005 0.000 0.295 160 A C -0.983 176.736 177.584 0.225 0.000 1.067 160 A CA -0.785 51.378 52.037 0.210 0.000 0.683 160 A CB 1.171 20.331 19.000 0.266 0.000 1.281 160 A HN 0.196 nan 8.150 nan 0.000 0.407 161 K N 0.728 121.245 120.400 0.195 0.000 2.205 161 K HA 0.552 4.869 4.320 -0.005 0.000 0.279 161 K C -0.986 175.689 176.600 0.124 0.000 1.027 161 K CA -0.436 55.934 56.287 0.138 0.000 0.932 161 K CB 1.689 34.175 32.500 -0.024 0.000 1.032 161 K HN 0.352 nan 8.250 nan 0.000 0.466 162 V N 5.596 125.508 119.914 -0.003 0.000 2.350 162 V HA 0.243 4.360 4.120 -0.005 0.000 0.285 162 V C -1.995 173.875 176.094 -0.374 0.000 1.014 162 V CA -2.087 59.923 62.300 -0.483 0.000 0.831 162 V CB 1.029 32.545 31.823 -0.511 0.000 1.000 162 V HN 0.736 nan 8.190 nan 0.000 0.433 163 P HA 0.261 nan 4.420 nan 0.000 0.274 163 P C -2.368 174.663 177.300 -0.448 0.000 1.237 163 P CA -1.753 60.865 63.100 -0.802 0.000 0.793 163 P CB 0.874 32.319 31.700 -0.425 0.000 0.977 164 P HA -0.185 nan 4.420 nan 0.000 0.216 164 P C 1.748 179.065 177.300 0.028 0.000 1.150 164 P CA 2.004 65.053 63.100 -0.086 0.000 0.843 164 P CB -0.473 31.135 31.700 -0.153 0.000 0.787 165 S N -0.761 114.898 115.700 -0.068 0.000 2.493 165 S HA -0.094 4.373 4.470 -0.005 0.000 0.243 165 S C 1.876 176.459 174.600 -0.029 0.000 0.991 165 S CA 1.027 59.220 58.200 -0.013 0.000 0.957 165 S CB -1.210 61.982 63.200 -0.013 0.000 0.756 165 S HN 0.137 nan 8.310 nan 0.000 0.521 166 A N -0.038 122.682 122.820 -0.167 0.000 2.206 166 A HA 0.467 4.785 4.320 -0.005 0.000 0.211 166 A C 0.303 177.605 177.584 -0.470 0.000 1.158 166 A CA 0.007 51.830 52.037 -0.358 0.000 0.761 166 A CB -0.339 18.213 19.000 -0.746 0.000 0.801 166 A HN 0.522 nan 8.150 nan 0.000 0.473 167 F N -2.891 117.049 119.950 -0.016 0.000 2.561 167 F HA 0.606 5.132 4.527 -0.002 0.000 0.321 167 F C -0.518 175.361 175.800 0.131 0.000 1.065 167 F CA -1.095 56.926 58.000 0.035 0.000 0.934 167 F CB 1.416 40.390 39.000 -0.043 0.000 1.215 167 F HN 0.066 nan 8.300 nan 0.000 0.471 168 Y N 2.703 123.163 120.300 0.267 0.000 2.421 168 Y HA 0.526 5.075 4.550 -0.003 0.000 0.339 168 Y C -2.802 173.253 175.900 0.259 0.000 0.996 168 Y CA -2.671 55.552 58.100 0.206 0.000 1.046 168 Y CB 2.115 40.666 38.460 0.151 0.000 1.226 168 Y HN 0.290 nan 8.280 nan 0.000 0.445 169 P HA 0.075 nan 4.420 nan 0.000 0.270 169 P C -1.236 175.886 177.300 -0.296 0.000 1.223 169 P CA -0.126 62.423 63.100 -0.918 0.000 0.785 169 P CB 0.626 31.949 31.700 -0.629 0.000 0.923 170 K N 2.799 123.084 120.400 -0.192 0.000 2.416 170 K HA 0.167 4.484 4.320 -0.005 0.000 0.283 170 K C -1.719 174.812 176.600 -0.114 0.000 1.037 170 K CA -1.074 55.181 56.287 -0.053 0.000 0.995 170 K CB -0.346 32.148 32.500 -0.009 0.000 0.938 170 K HN 0.452 nan 8.250 nan 0.000 0.475 171 P HA 0.086 nan 4.420 nan 0.000 0.277 171 P C 0.137 177.346 177.300 -0.151 0.000 1.271 171 P CA -0.253 62.719 63.100 -0.212 0.000 0.795 171 P CB 0.672 32.144 31.700 -0.380 0.000 1.101 172 K N -0.374 119.937 120.400 -0.147 0.000 2.305 172 K HA 0.204 4.522 4.320 -0.005 0.000 0.199 172 K C 1.116 177.679 176.600 -0.062 0.000 1.047 172 K CA 1.495 57.727 56.287 -0.092 0.000 0.976 172 K CB -0.806 31.642 32.500 -0.087 0.000 0.765 172 K HN 0.542 nan 8.250 nan 0.000 0.474 173 V N -4.023 115.837 119.914 -0.089 0.000 3.141 173 V HA 0.701 4.818 4.120 -0.005 0.000 0.312 173 V C -0.546 175.557 176.094 0.014 0.000 1.157 173 V CA -1.988 60.318 62.300 0.011 0.000 1.041 173 V CB 1.097 32.927 31.823 0.011 0.000 1.071 173 V HN 0.274 nan 8.190 nan 0.000 0.441 174 Y N 1.004 121.279 120.300 -0.042 0.000 2.457 174 Y HA 0.513 5.060 4.550 -0.004 0.000 0.341 174 Y C 1.265 177.177 175.900 0.021 0.000 1.240 174 Y CA 0.879 58.956 58.100 -0.039 0.000 1.437 174 Y CB 0.842 39.210 38.460 -0.154 0.000 1.328 174 Y HN 0.863 nan 8.280 nan 0.000 0.588 175 S N 0.206 116.011 115.700 0.176 0.000 2.767 175 S HA 0.902 5.369 4.470 -0.005 0.000 0.300 175 S C -0.885 173.881 174.600 0.276 0.000 1.123 175 S CA -0.491 57.831 58.200 0.203 0.000 0.992 175 S CB 1.527 64.833 63.200 0.177 0.000 1.138 175 S HN 0.727 nan 8.310 nan 0.000 0.550 176 A N 0.851 123.850 122.820 0.299 0.000 2.488 176 A HA 0.680 4.997 4.320 -0.005 0.000 0.298 176 A C -1.079 176.668 177.584 0.271 0.000 1.044 176 A CA -0.644 51.579 52.037 0.309 0.000 0.693 176 A CB 0.602 19.853 19.000 0.418 0.000 1.272 176 A HN 0.690 nan 8.150 nan 0.000 0.402 177 I N 2.121 122.827 120.570 0.228 0.000 2.416 177 I HA 0.336 4.503 4.170 -0.005 0.000 0.288 177 I C -0.557 175.692 176.117 0.221 0.000 1.051 177 I CA -0.347 61.074 61.300 0.202 0.000 1.375 177 I CB 1.271 39.378 38.000 0.180 0.000 1.407 177 I HN 0.294 nan 8.210 nan 0.000 0.516 178 V N 7.149 127.213 119.914 0.250 0.000 2.487 178 V HA 0.297 4.414 4.120 -0.005 0.000 0.298 178 V C 0.039 176.255 176.094 0.203 0.000 1.028 178 V CA -0.861 61.588 62.300 0.248 0.000 0.860 178 V CB 1.838 33.873 31.823 0.353 0.000 0.991 178 V HN 0.623 nan 8.190 nan 0.000 0.427 179 K N 5.268 125.765 120.400 0.161 0.000 2.183 179 K HA 0.663 4.981 4.320 -0.005 0.000 0.274 179 K C -1.232 175.467 176.600 0.166 0.000 1.009 179 K CA -0.469 55.905 56.287 0.145 0.000 0.888 179 K CB 0.937 33.508 32.500 0.118 0.000 1.078 179 K HN 0.641 nan 8.250 nan 0.000 0.459 180 I N 4.368 125.061 120.570 0.206 0.000 2.439 180 I HA 0.243 4.411 4.170 -0.005 0.000 0.285 180 I C -0.538 175.763 176.117 0.308 0.000 1.021 180 I CA -0.715 60.740 61.300 0.259 0.000 1.091 180 I CB 1.852 40.063 38.000 0.351 0.000 1.242 180 I HN 0.470 nan 8.210 nan 0.000 0.439 181 K N 8.281 128.794 120.400 0.189 0.000 2.464 181 K HA 0.477 4.794 4.320 -0.005 0.000 0.252 181 K C -2.643 173.972 176.600 0.025 0.000 1.000 181 K CA -1.720 54.643 56.287 0.126 0.000 0.951 181 K CB 1.425 33.979 32.500 0.090 0.000 1.183 181 K HN 0.142 nan 8.250 nan 0.000 0.445 182 P HA -0.043 nan 4.420 nan 0.000 0.265 182 P C -0.981 176.262 177.300 -0.095 0.000 1.187 182 P CA 0.130 63.118 63.100 -0.188 0.000 0.766 182 P CB 0.411 31.843 31.700 -0.447 0.000 0.820 183 N N 1.704 120.368 118.700 -0.060 0.000 2.722 183 N HA 0.133 4.871 4.740 -0.005 0.000 0.242 183 N C 0.953 176.435 175.510 -0.047 0.000 1.398 183 N CA -0.160 52.859 53.050 -0.052 0.000 0.755 183 N CB 0.142 38.601 38.487 -0.046 0.000 1.268 183 N HN 0.101 nan 8.380 nan 0.000 0.522 184 K N 0.596 120.963 120.400 -0.053 0.000 2.032 184 K HA -0.054 4.264 4.320 -0.005 0.000 0.209 184 K C 1.861 178.432 176.600 -0.049 0.000 1.048 184 K CA 1.867 58.129 56.287 -0.042 0.000 0.927 184 K CB -1.347 31.125 32.500 -0.047 0.000 0.712 184 K HN 0.493 nan 8.250 nan 0.000 0.441 185 G N 0.775 109.537 108.800 -0.063 0.000 2.440 185 G HA2 -0.163 3.794 3.960 -0.005 0.000 0.218 185 G HA3 -0.163 3.794 3.960 -0.005 0.000 0.218 185 G C 2.077 176.909 174.900 -0.113 0.000 1.154 185 G CA 2.552 47.608 45.100 -0.073 0.000 0.767 185 G HN 0.817 nan 8.290 nan 0.000 0.552 186 K N -0.112 120.177 120.400 -0.185 0.000 2.059 186 K HA -0.131 4.186 4.320 -0.005 0.000 0.212 186 K C 2.204 178.539 176.600 -0.442 0.000 1.050 186 K CA 2.009 58.061 56.287 -0.392 0.000 0.927 186 K CB -0.921 31.222 32.500 -0.595 0.000 0.714 186 K HN 0.627 nan 8.250 nan 0.000 0.447 187 Y N -2.763 117.516 120.300 -0.036 0.000 2.526 187 Y HA 0.269 4.816 4.550 -0.005 0.000 0.265 187 Y C 1.226 177.075 175.900 -0.085 0.000 1.092 187 Y CA 0.388 58.457 58.100 -0.052 0.000 1.277 187 Y CB 0.283 38.709 38.460 -0.055 0.000 1.228 187 Y HN 0.722 nan 8.280 nan 0.000 0.507 188 H N 0.854 119.942 119.070 0.031 0.000 3.173 188 H HA -0.131 4.423 4.556 -0.005 0.000 0.314 188 H C -0.426 174.857 175.328 -0.074 0.000 0.930 188 H CA 0.138 56.171 56.048 -0.025 0.000 0.983 188 H CB -2.468 27.286 29.762 -0.014 0.000 1.568 188 H HN 0.385 nan 8.280 nan 0.000 0.343 189 I N 3.470 123.960 120.570 -0.132 0.000 2.331 189 I HA 0.144 4.311 4.170 -0.005 0.000 0.292 189 I C 1.384 177.417 176.117 -0.141 0.000 0.998 189 I CA -0.423 60.745 61.300 -0.219 0.000 1.267 189 I CB 1.614 39.401 38.000 -0.355 0.000 1.386 189 I HN 0.782 nan 8.210 nan 0.000 0.476 190 E N 3.875 123.994 120.200 -0.135 0.000 2.072 190 E HA -0.108 4.239 4.350 -0.005 0.000 0.191 190 E C 0.410 176.852 176.600 -0.264 0.000 0.985 190 E CA 1.201 57.512 56.400 -0.148 0.000 0.801 190 E CB 0.098 29.727 29.700 -0.119 0.000 0.750 190 E HN 0.576 nan 8.360 nan 0.000 0.452 191 N N 0.020 118.530 118.700 -0.316 0.000 2.542 191 N HA -0.013 4.725 4.740 -0.005 0.000 0.288 191 N C 0.243 175.715 175.510 -0.062 0.000 1.115 191 N CA -0.012 52.842 53.050 -0.327 0.000 0.924 191 N CB 1.397 39.357 38.487 -0.880 0.000 1.526 191 N HN -0.218 nan 8.380 nan 0.000 0.515 192 E N 2.495 122.696 120.200 0.003 0.000 2.051 192 E HA -0.115 4.232 4.350 -0.005 0.000 0.192 192 E C 0.906 177.588 176.600 0.137 0.000 0.991 192 E CA 1.234 57.697 56.400 0.104 0.000 0.799 192 E CB 0.044 29.787 29.700 0.073 0.000 0.748 192 E HN 0.672 nan 8.360 nan 0.000 0.449 193 N N 0.114 118.868 118.700 0.090 0.000 2.061 193 N HA -0.185 4.552 4.740 -0.005 0.000 0.193 193 N C 1.833 177.421 175.510 0.130 0.000 1.030 193 N CA 1.146 54.251 53.050 0.091 0.000 0.856 193 N CB -0.295 38.245 38.487 0.088 0.000 1.023 193 N HN 0.048 nan 8.380 nan 0.000 0.424 194 F N 0.955 120.928 119.950 0.038 0.000 2.146 194 F HA -0.146 4.378 4.527 -0.005 0.000 0.298 194 F C 2.071 177.986 175.800 0.191 0.000 1.096 194 F CA 1.007 59.071 58.000 0.108 0.000 1.275 194 F CB -0.295 38.752 39.000 0.079 0.000 1.008 194 F HN -0.034 nan 8.300 nan 0.000 0.480 195 F N 1.622 121.621 119.950 0.082 0.000 2.095 195 F HA -0.226 4.298 4.527 -0.005 0.000 0.298 195 F C 2.156 177.968 175.800 0.020 0.000 1.104 195 F CA 2.147 60.177 58.000 0.049 0.000 1.232 195 F CB -0.928 38.105 39.000 0.055 0.000 0.987 195 F HN -0.054 nan 8.300 nan 0.000 0.475 196 D N 0.402 120.744 120.400 -0.097 0.000 2.123 196 D HA -0.187 4.450 4.640 -0.005 0.000 0.196 196 D C 1.927 178.104 176.300 -0.205 0.000 0.992 196 D CA 1.690 55.562 54.000 -0.213 0.000 0.833 196 D CB -0.596 40.138 40.800 -0.111 0.000 0.954 196 D HN 0.334 nan 8.370 nan 0.000 0.455 197 D N -0.421 119.880 120.400 -0.165 0.000 2.117 197 D HA -0.134 4.503 4.640 -0.005 0.000 0.197 197 D C 1.859 178.037 176.300 -0.203 0.000 0.987 197 D CA 0.396 54.293 54.000 -0.173 0.000 0.829 197 D CB -0.506 40.196 40.800 -0.164 0.000 0.961 197 D HN 0.187 nan 8.370 nan 0.000 0.460 198 F N 1.234 120.905 119.950 -0.464 0.000 2.102 198 F HA -0.136 4.388 4.527 -0.005 0.000 0.298 198 F C 2.211 177.872 175.800 -0.231 0.000 1.105 198 F CA 1.158 58.941 58.000 -0.361 0.000 1.239 198 F CB -0.231 38.554 39.000 -0.359 0.000 0.991 198 F HN -0.113 nan 8.300 nan 0.000 0.474 199 L N -0.036 121.108 121.223 -0.131 0.000 2.012 199 L HA -0.259 4.079 4.340 -0.005 0.000 0.210 199 L C 2.720 179.550 176.870 -0.067 0.000 1.073 199 L CA 1.795 56.566 54.840 -0.115 0.000 0.748 199 L CB -0.745 41.130 42.059 -0.305 0.000 0.891 199 L HN 0.132 nan 8.230 nan 0.000 0.431 200 R N 0.165 120.583 120.500 -0.137 0.000 2.083 200 R HA -0.208 4.129 4.340 -0.005 0.000 0.237 200 R C 2.316 178.552 176.300 -0.107 0.000 1.137 200 R CA 1.606 57.642 56.100 -0.107 0.000 0.951 200 R CB -0.242 29.988 30.300 -0.117 0.000 0.851 200 R HN 0.359 nan 8.270 nan 0.000 0.434 201 A N 1.716 124.441 122.820 -0.160 0.000 1.858 201 A HA -0.163 4.154 4.320 -0.005 0.000 0.216 201 A C 2.211 179.694 177.584 -0.168 0.000 1.190 201 A CA 1.740 53.686 52.037 -0.151 0.000 0.617 201 A CB -0.746 18.141 19.000 -0.188 0.000 0.827 201 A HN 0.592 nan 8.150 nan 0.000 0.443 202 I N -4.717 115.650 120.570 -0.337 0.000 2.252 202 I HA -0.093 4.074 4.170 -0.005 0.000 0.245 202 I C 1.969 177.863 176.117 -0.371 0.000 1.102 202 I CA 1.549 62.606 61.300 -0.405 0.000 1.385 202 I CB -0.535 37.080 38.000 -0.642 0.000 1.064 202 I HN 0.099 nan 8.210 nan 0.000 0.414 203 F N 1.545 121.398 119.950 -0.162 0.000 2.802 203 F HA 0.065 4.589 4.527 -0.004 0.000 0.300 203 F C 2.401 178.091 175.800 -0.185 0.000 1.168 203 F CA 0.748 58.661 58.000 -0.146 0.000 1.433 203 F CB -0.586 38.314 39.000 -0.167 0.000 1.115 203 F HN 0.148 nan 8.300 nan 0.000 0.582 204 Q N -0.787 118.931 119.800 -0.136 0.000 2.436 204 Q HA -0.057 4.281 4.340 -0.005 0.000 0.209 204 Q C -0.080 175.479 176.000 -0.735 0.000 0.965 204 Q CA 0.824 56.391 55.803 -0.393 0.000 0.910 204 Q CB 0.043 28.506 28.738 -0.459 0.000 0.980 204 Q HN 0.450 nan 8.270 nan 0.000 0.491 205 H N -1.013 118.020 119.070 -0.062 0.000 2.597 205 H HA 0.140 4.693 4.556 -0.005 0.000 0.225 205 H C 0.292 175.582 175.328 -0.063 0.000 1.422 205 H CA -0.133 55.880 56.048 -0.059 0.000 1.335 205 H CB 0.552 30.270 29.762 -0.072 0.000 1.783 205 H HN 0.167 nan 8.280 nan 0.000 0.513 206 R N -0.015 120.504 120.500 0.032 0.000 2.189 206 R HA -0.091 4.246 4.340 -0.005 0.000 0.223 206 R C 0.953 177.353 176.300 0.168 0.000 1.092 206 R CA 1.451 57.589 56.100 0.063 0.000 0.989 206 R CB -0.089 30.330 30.300 0.198 0.000 0.876 206 R HN 0.051 nan 8.270 nan 0.000 0.457 207 N N 0.125 118.891 118.700 0.109 0.000 2.270 207 N HA 0.075 4.812 4.740 -0.005 0.000 0.198 207 N C -0.745 174.850 175.510 0.141 0.000 1.117 207 N CA -0.016 53.133 53.050 0.164 0.000 0.845 207 N CB 0.384 38.893 38.487 0.038 0.000 0.980 207 N HN 0.202 nan 8.380 nan 0.000 0.486 208 K N -0.115 120.339 120.400 0.092 0.000 2.106 208 K HA 0.262 4.579 4.320 -0.005 0.000 0.246 208 K C 0.129 176.730 176.600 0.002 0.000 0.987 208 K CA -0.674 55.634 56.287 0.035 0.000 0.904 208 K CB 1.243 33.744 32.500 0.002 0.000 1.071 208 K HN 0.164 nan 8.250 nan 0.000 0.453 209 S N -0.247 115.437 115.700 -0.027 0.000 2.573 209 S HA -0.016 4.452 4.470 -0.005 0.000 0.277 209 S C 1.468 176.017 174.600 -0.085 0.000 1.346 209 S CA -0.734 57.433 58.200 -0.054 0.000 1.034 209 S CB 0.735 63.903 63.200 -0.055 0.000 0.879 209 S HN 0.350 nan 8.310 nan 0.000 0.528 210 V N 2.679 122.533 119.914 -0.099 0.000 2.332 210 V HA -0.205 3.912 4.120 -0.005 0.000 0.248 210 V C 2.901 178.915 176.094 -0.134 0.000 1.055 210 V CA 2.399 64.618 62.300 -0.134 0.000 1.038 210 V CB -1.134 30.634 31.823 -0.091 0.000 0.651 210 V HN 0.963 nan 8.190 nan 0.000 0.450 211 R N 0.184 120.623 120.500 -0.102 0.000 2.097 211 R HA -0.225 4.112 4.340 -0.005 0.000 0.236 211 R C 2.459 178.699 176.300 -0.100 0.000 1.135 211 R CA 2.110 58.153 56.100 -0.094 0.000 0.934 211 R CB -0.235 30.021 30.300 -0.074 0.000 0.846 211 R HN 0.476 nan 8.270 nan 0.000 0.431 212 K N -0.408 119.931 120.400 -0.101 0.000 2.097 212 K HA -0.096 4.221 4.320 -0.005 0.000 0.206 212 K C 2.106 178.591 176.600 -0.192 0.000 1.049 212 K CA 1.230 57.443 56.287 -0.124 0.000 0.933 212 K CB -0.128 32.308 32.500 -0.106 0.000 0.717 212 K HN 0.245 nan 8.250 nan 0.000 0.442 213 A N 1.399 124.112 122.820 -0.180 0.000 1.902 213 A HA -0.164 4.153 4.320 -0.005 0.000 0.217 213 A C 2.040 179.533 177.584 -0.151 0.000 1.181 213 A CA 1.230 53.157 52.037 -0.185 0.000 0.623 213 A CB -0.457 18.488 19.000 -0.091 0.000 0.818 213 A HN 0.101 nan 8.150 nan 0.000 0.443 214 L N -0.227 120.906 121.223 -0.150 0.000 2.083 214 L HA -0.101 4.236 4.340 -0.005 0.000 0.209 214 L C 2.365 179.213 176.870 -0.038 0.000 1.083 214 L CA 1.417 56.196 54.840 -0.102 0.000 0.752 214 L CB -0.853 41.142 42.059 -0.107 0.000 0.899 214 L HN 0.423 nan 8.230 nan 0.000 0.433 215 I N -0.869 119.662 120.570 -0.065 0.000 2.202 215 I HA -0.264 3.903 4.170 -0.005 0.000 0.242 215 I C 2.050 178.130 176.117 -0.062 0.000 1.091 215 I CA 1.026 62.302 61.300 -0.040 0.000 1.368 215 I CB -0.343 37.627 38.000 -0.050 0.000 1.058 215 I HN 0.184 nan 8.210 nan 0.000 0.410 216 D N 0.597 120.897 120.400 -0.165 0.000 2.123 216 D HA -0.138 4.499 4.640 -0.005 0.000 0.196 216 D C 1.763 178.039 176.300 -0.041 0.000 0.992 216 D CA 1.345 55.218 54.000 -0.212 0.000 0.833 216 D CB -0.128 40.268 40.800 -0.674 0.000 0.954 216 D HN 0.114 nan 8.370 nan 0.000 0.455 217 S N -0.338 115.371 115.700 0.014 0.000 2.618 217 S HA 0.038 4.506 4.470 -0.005 0.000 0.242 217 S C 1.682 176.320 174.600 0.064 0.000 0.972 217 S CA 0.048 58.307 58.200 0.097 0.000 1.004 217 S CB 0.147 63.426 63.200 0.131 0.000 0.778 217 S HN 0.271 nan 8.310 nan 0.000 0.459 218 S N 2.297 118.039 115.700 0.070 0.000 2.400 218 S HA -0.123 4.344 4.470 -0.005 0.000 0.232 218 S C 1.622 176.302 174.600 0.134 0.000 1.025 218 S CA 0.889 59.167 58.200 0.131 0.000 0.993 218 S CB -0.298 62.987 63.200 0.141 0.000 0.808 218 S HN 0.435 nan 8.310 nan 0.000 0.478 219 K N 0.791 121.238 120.400 0.079 0.000 2.280 219 K HA -0.005 4.312 4.320 -0.005 0.000 0.202 219 K C 2.092 178.706 176.600 0.023 0.000 1.047 219 K CA 1.191 57.505 56.287 0.044 0.000 0.942 219 K CB -0.074 32.443 32.500 0.029 0.000 0.739 219 K HN 0.384 nan 8.250 nan 0.000 0.457 220 E N 0.454 120.671 120.200 0.029 0.000 2.268 220 E HA -0.111 4.236 4.350 -0.005 0.000 0.195 220 E C 1.356 177.960 176.600 0.007 0.000 0.995 220 E CA 0.912 57.314 56.400 0.002 0.000 0.836 220 E CB 0.145 29.834 29.700 -0.018 0.000 0.763 220 E HN 0.351 nan 8.360 nan 0.000 0.491 221 L N 0.694 121.956 121.223 0.064 0.000 2.769 221 L HA 0.154 4.491 4.340 -0.005 0.000 0.240 221 L C -0.133 176.716 176.870 -0.036 0.000 1.163 221 L CA -0.193 54.718 54.840 0.118 0.000 0.962 221 L CB -0.061 42.190 42.059 0.321 0.000 1.258 221 L HN -0.041 nan 8.230 nan 0.000 0.513 222 N N -0.235 118.407 118.700 -0.095 0.000 2.758 222 N HA -0.222 4.516 4.740 -0.005 0.000 0.248 222 N C -1.082 174.136 175.510 -0.488 0.000 1.076 222 N CA 0.987 53.893 53.050 -0.241 0.000 0.696 222 N CB -1.367 36.974 38.487 -0.243 0.000 0.979 222 N HN 0.295 nan 8.380 nan 0.000 0.550 223 Y N 0.125 120.456 120.300 0.052 0.000 2.536 223 Y HA 0.384 4.932 4.550 -0.005 0.000 0.347 223 Y C 0.926 176.852 175.900 0.043 0.000 1.000 223 Y CA -1.249 56.882 58.100 0.052 0.000 1.051 223 Y CB 1.005 39.511 38.460 0.077 0.000 1.259 223 Y HN 0.123 nan 8.280 nan 0.000 0.468 224 N N 0.014 118.836 118.700 0.203 0.000 2.445 224 N HA 0.292 5.029 4.740 -0.005 0.000 0.264 224 N C 0.819 176.401 175.510 0.120 0.000 1.227 224 N CA 0.049 53.173 53.050 0.122 0.000 0.963 224 N CB 0.644 39.180 38.487 0.083 0.000 1.188 224 N HN 0.692 nan 8.380 nan 0.000 0.491 225 K N 0.082 120.528 120.400 0.076 0.000 2.097 225 K HA -0.149 4.168 4.320 -0.005 0.000 0.206 225 K C 1.303 177.933 176.600 0.050 0.000 1.049 225 K CA 2.034 58.354 56.287 0.055 0.000 0.933 225 K CB -1.250 31.267 32.500 0.028 0.000 0.717 225 K HN 0.759 nan 8.250 nan 0.000 0.442 226 D N 0.427 120.857 120.400 0.049 0.000 2.097 226 D HA -0.140 4.497 4.640 -0.005 0.000 0.195 226 D C 1.917 178.248 176.300 0.052 0.000 0.989 226 D CA 1.351 55.376 54.000 0.043 0.000 0.827 226 D CB -0.289 40.534 40.800 0.038 0.000 0.966 226 D HN 0.689 nan 8.370 nan 0.000 0.456 227 E N 0.092 120.336 120.200 0.073 0.000 2.049 227 E HA -0.223 4.125 4.350 -0.005 0.000 0.198 227 E C 2.000 178.621 176.600 0.035 0.000 1.007 227 E CA 1.119 57.565 56.400 0.075 0.000 0.809 227 E CB -0.143 29.649 29.700 0.153 0.000 0.749 227 E HN 0.088 nan 8.360 nan 0.000 0.450 228 M N 1.413 121.045 119.600 0.054 0.000 2.117 228 M HA -0.176 4.302 4.480 -0.005 0.000 0.262 228 M C 1.993 178.320 176.300 0.045 0.000 1.065 228 M CA 1.692 57.016 55.300 0.039 0.000 1.114 228 M CB -0.130 32.525 32.600 0.092 0.000 1.361 228 M HN -0.155 nan 8.290 nan 0.000 0.408 229 K N 0.067 120.489 120.400 0.038 0.000 2.032 229 K HA -0.230 4.087 4.320 -0.005 0.000 0.209 229 K C 2.138 178.761 176.600 0.038 0.000 1.048 229 K CA 2.461 58.764 56.287 0.027 0.000 0.927 229 K CB -0.209 32.302 32.500 0.018 0.000 0.712 229 K HN 0.405 nan 8.250 nan 0.000 0.441 230 K N 1.207 121.635 120.400 0.046 0.000 2.025 230 K HA -0.089 4.228 4.320 -0.005 0.000 0.207 230 K C 2.047 178.706 176.600 0.098 0.000 1.049 230 K CA 1.609 57.932 56.287 0.060 0.000 0.933 230 K CB -0.931 31.601 32.500 0.053 0.000 0.714 230 K HN 0.272 nan 8.250 nan 0.000 0.438 231 I N 0.586 121.217 120.570 0.102 0.000 2.113 231 I HA -0.324 3.843 4.170 -0.005 0.000 0.242 231 I C 2.585 178.833 176.117 0.218 0.000 1.064 231 I CA 1.614 63.032 61.300 0.197 0.000 1.320 231 I CB -0.167 37.891 38.000 0.096 0.000 1.028 231 I HN 0.247 nan 8.210 nan 0.000 0.406 232 L N -0.086 121.215 121.223 0.129 0.000 2.141 232 L HA -0.186 4.151 4.340 -0.005 0.000 0.209 232 L C 2.441 179.341 176.870 0.050 0.000 1.094 232 L CA 1.207 56.098 54.840 0.085 0.000 0.763 232 L CB -0.509 41.562 42.059 0.020 0.000 0.908 232 L HN 0.256 nan 8.230 nan 0.000 0.437 233 E N 0.080 120.309 120.200 0.048 0.000 2.051 233 E HA -0.228 4.120 4.350 -0.005 0.000 0.192 233 E C 1.729 178.353 176.600 0.040 0.000 0.991 233 E CA 1.459 57.876 56.400 0.028 0.000 0.799 233 E CB -0.006 29.713 29.700 0.032 0.000 0.748 233 E HN 0.437 nan 8.360 nan 0.000 0.449 234 D N 0.144 120.609 120.400 0.109 0.000 2.097 234 D HA -0.150 4.487 4.640 -0.005 0.000 0.195 234 D C 1.633 177.972 176.300 0.066 0.000 0.989 234 D CA 0.672 54.778 54.000 0.178 0.000 0.827 234 D CB -0.366 40.664 40.800 0.382 0.000 0.966 234 D HN 0.055 nan 8.370 nan 0.000 0.456 235 F N 1.597 121.301 119.950 -0.411 0.000 2.095 235 F HA -0.147 4.377 4.527 -0.005 0.000 0.298 235 F C 2.176 177.742 175.800 -0.391 0.000 1.104 235 F CA 0.889 58.363 58.000 -0.876 0.000 1.232 235 F CB -0.750 37.755 39.000 -0.825 0.000 0.987 235 F HN -0.054 nan 8.300 nan 0.000 0.475 236 L N 0.535 121.580 121.223 -0.296 0.000 2.127 236 L HA -0.251 4.086 4.340 -0.005 0.000 0.211 236 L C 1.711 178.445 176.870 -0.225 0.000 1.089 236 L CA 1.725 56.380 54.840 -0.308 0.000 0.757 236 L CB -0.676 41.283 42.059 -0.167 0.000 0.899 236 L HN 0.072 nan 8.230 nan 0.000 0.434 237 N N -0.457 118.162 118.700 -0.134 0.000 2.521 237 N HA -0.093 4.644 4.740 -0.005 0.000 0.188 237 N C 1.680 177.149 175.510 -0.068 0.000 1.146 237 N CA 1.297 54.303 53.050 -0.073 0.000 0.893 237 N CB -0.216 38.265 38.487 -0.009 0.000 0.975 237 N HN 0.601 nan 8.380 nan 0.000 0.451 238 T N -1.685 112.796 114.554 -0.122 0.000 2.812 238 T HA -0.045 4.302 4.350 -0.005 0.000 0.264 238 T C 0.680 175.331 174.700 -0.083 0.000 1.042 238 T CA 0.568 62.631 62.100 -0.062 0.000 1.140 238 T CB -0.146 68.710 68.868 -0.020 0.000 0.870 238 T HN 0.397 nan 8.240 nan 0.000 0.445 239 N N -0.168 118.440 118.700 -0.153 0.000 2.823 239 N HA 0.356 5.093 4.740 -0.005 0.000 0.251 239 N C 0.631 176.058 175.510 -0.139 0.000 1.392 239 N CA -0.193 52.788 53.050 -0.115 0.000 0.864 239 N CB 1.054 39.490 38.487 -0.085 0.000 1.481 239 N HN -0.018 nan 8.380 nan 0.000 0.508 240 S N -0.693 114.948 115.700 -0.098 0.000 2.402 240 S HA -0.144 4.323 4.470 -0.005 0.000 0.229 240 S C 1.071 175.608 174.600 -0.104 0.000 1.021 240 S CA 1.087 59.230 58.200 -0.094 0.000 0.974 240 S CB -0.504 62.658 63.200 -0.064 0.000 0.800 240 S HN 0.610 nan 8.310 nan 0.000 0.484 241 E N 1.489 121.628 120.200 -0.101 0.000 2.077 241 E HA -0.001 4.347 4.350 -0.005 0.000 0.193 241 E C 1.836 178.359 176.600 -0.128 0.000 0.989 241 E CA 0.883 57.228 56.400 -0.091 0.000 0.800 241 E CB -0.549 29.111 29.700 -0.066 0.000 0.746 241 E HN 0.438 nan 8.360 nan 0.000 0.452 242 I N 1.295 121.741 120.570 -0.207 0.000 2.163 242 I HA -0.281 3.886 4.170 -0.005 0.000 0.243 242 I C 2.203 178.158 176.117 -0.271 0.000 1.085 242 I CA 1.386 62.489 61.300 -0.329 0.000 1.347 242 I CB -0.745 36.850 38.000 -0.674 0.000 1.044 242 I HN 0.089 nan 8.210 nan 0.000 0.408 243 K N 0.606 120.867 120.400 -0.231 0.000 2.020 243 K HA -0.247 4.070 4.320 -0.005 0.000 0.212 243 K C 1.937 178.465 176.600 -0.120 0.000 1.050 243 K CA 1.967 58.154 56.287 -0.167 0.000 0.929 243 K CB -0.134 32.286 32.500 -0.133 0.000 0.714 243 K HN 0.307 nan 8.250 nan 0.000 0.443 244 N N 0.725 119.364 118.700 -0.103 0.000 2.188 244 N HA -0.127 4.611 4.740 -0.005 0.000 0.184 244 N C 1.769 177.235 175.510 -0.072 0.000 1.018 244 N CA 0.810 53.813 53.050 -0.078 0.000 0.858 244 N CB -0.288 38.159 38.487 -0.066 0.000 0.989 244 N HN 0.112 nan 8.380 nan 0.000 0.426 245 L N 1.665 122.844 121.223 -0.074 0.000 1.994 245 L HA -0.086 4.251 4.340 -0.005 0.000 0.208 245 L C 2.265 179.106 176.870 -0.049 0.000 1.071 245 L CA 1.237 56.047 54.840 -0.050 0.000 0.745 245 L CB -1.270 40.771 42.059 -0.030 0.000 0.892 245 L HN 0.253 nan 8.230 nan 0.000 0.431 246 I N -3.434 117.095 120.570 -0.069 0.000 2.676 246 I HA -0.110 4.057 4.170 -0.005 0.000 0.259 246 I C 1.696 177.771 176.117 -0.070 0.000 1.194 246 I CA 1.164 62.427 61.300 -0.063 0.000 1.473 246 I CB -0.423 37.531 38.000 -0.077 0.000 1.096 246 I HN 0.150 nan 8.210 nan 0.000 0.443 247 N N 1.206 119.863 118.700 -0.072 0.000 2.463 247 N HA -0.024 4.713 4.740 -0.005 0.000 0.181 247 N C 0.617 176.089 175.510 -0.062 0.000 1.078 247 N CA 0.504 53.515 53.050 -0.065 0.000 0.902 247 N CB -0.226 38.224 38.487 -0.062 0.000 0.970 247 N HN 0.539 nan 8.380 nan 0.000 0.451 248 E N 1.208 121.368 120.200 -0.068 0.000 2.349 248 E HA 0.151 4.498 4.350 -0.005 0.000 0.265 248 E C -0.434 176.113 176.600 -0.088 0.000 1.064 248 E CA -0.394 55.957 56.400 -0.081 0.000 0.886 248 E CB 0.684 30.331 29.700 -0.089 0.000 1.036 248 E HN -0.078 nan 8.360 nan 0.000 0.413 249 K N 2.331 122.666 120.400 -0.108 0.000 2.448 249 K HA 0.018 4.335 4.320 -0.005 0.000 0.278 249 K C 1.017 177.545 176.600 -0.121 0.000 1.009 249 K CA -0.232 56.004 56.287 -0.085 0.000 0.995 249 K CB 0.690 33.148 32.500 -0.070 0.000 0.917 249 K HN 0.360 nan 8.250 nan 0.000 0.481 250 V N 3.770 123.644 119.914 -0.067 0.000 2.250 250 V HA -0.323 3.794 4.120 -0.005 0.000 0.250 250 V C 1.822 177.894 176.094 -0.037 0.000 1.060 250 V CA 2.218 64.423 62.300 -0.158 0.000 1.030 250 V CB -0.746 30.872 31.823 -0.343 0.000 0.643 250 V HN 0.849 nan 8.190 nan 0.000 0.445 251 F N 0.588 120.560 119.950 0.037 0.000 2.699 251 F HA 0.089 4.613 4.527 -0.005 0.000 0.298 251 F C 1.818 177.791 175.800 0.287 0.000 1.154 251 F CA 0.912 59.102 58.000 0.316 0.000 1.457 251 F CB -0.640 38.540 39.000 0.300 0.000 1.106 251 F HN 0.016 nan 8.300 nan 0.000 0.585 252 K N 0.835 120.887 120.400 -0.580 0.000 2.379 252 K HA 0.239 4.556 4.320 -0.005 0.000 0.194 252 K C 0.400 176.874 176.600 -0.209 0.000 1.031 252 K CA -0.022 55.947 56.287 -0.530 0.000 1.037 252 K CB 0.203 32.331 32.500 -0.621 0.000 0.824 252 K HN 0.299 nan 8.250 nan 0.000 0.516 253 L N 2.568 123.760 121.223 -0.052 0.000 2.331 253 L HA 0.066 4.403 4.340 -0.005 0.000 0.278 253 L C 0.777 177.705 176.870 0.097 0.000 1.106 253 L CA -0.462 54.392 54.840 0.023 0.000 0.824 253 L CB 1.045 43.143 42.059 0.064 0.000 1.142 253 L HN 0.140 nan 8.230 nan 0.000 0.443 254 S N 2.026 117.747 115.700 0.034 0.000 2.589 254 S HA 0.095 4.562 4.470 -0.005 0.000 0.265 254 S C 1.246 175.923 174.600 0.129 0.000 1.342 254 S CA -0.912 57.313 58.200 0.042 0.000 1.005 254 S CB 1.301 64.512 63.200 0.018 0.000 0.909 254 S HN 0.348 nan 8.310 nan 0.000 0.555 255 V N 2.076 122.057 119.914 0.112 0.000 2.287 255 V HA -0.208 3.909 4.120 -0.005 0.000 0.248 255 V C 2.746 178.685 176.094 -0.258 0.000 1.053 255 V CA 2.403 64.681 62.300 -0.036 0.000 1.027 255 V CB -1.155 30.571 31.823 -0.162 0.000 0.646 255 V HN 1.040 nan 8.190 nan 0.000 0.447 256 K N -0.090 120.182 120.400 -0.213 0.000 2.044 256 K HA -0.270 4.047 4.320 -0.005 0.000 0.210 256 K C 1.844 178.462 176.600 0.030 0.000 1.049 256 K CA 2.229 58.500 56.287 -0.026 0.000 0.927 256 K CB -0.261 32.385 32.500 0.243 0.000 0.713 256 K HN 0.452 nan 8.250 nan 0.000 0.443 257 D N 0.400 120.831 120.400 0.052 0.000 2.149 257 D HA -0.083 4.555 4.640 -0.005 0.000 0.201 257 D C 1.923 178.286 176.300 0.105 0.000 0.972 257 D CA 0.917 54.959 54.000 0.071 0.000 0.835 257 D CB -0.036 40.798 40.800 0.056 0.000 0.966 257 D HN 0.304 nan 8.370 nan 0.000 0.476 258 I N 0.330 120.986 120.570 0.143 0.000 2.226 258 I HA -0.218 3.950 4.170 -0.005 0.000 0.245 258 I C 2.338 178.594 176.117 0.231 0.000 1.100 258 I CA 0.566 62.014 61.300 0.246 0.000 1.374 258 I CB -0.099 38.102 38.000 0.334 0.000 1.057 258 I HN -0.112 nan 8.210 nan 0.000 0.413 259 V N 1.119 121.114 119.914 0.135 0.000 2.295 259 V HA -0.302 3.816 4.120 -0.005 0.000 0.246 259 V C 1.988 178.099 176.094 0.027 0.000 1.049 259 V CA 2.356 64.671 62.300 0.025 0.000 1.024 259 V CB -1.012 30.724 31.823 -0.145 0.000 0.648 259 V HN 0.476 nan 8.190 nan 0.000 0.447 260 N N -0.044 118.690 118.700 0.056 0.000 2.104 260 N HA -0.205 4.532 4.740 -0.005 0.000 0.190 260 N C 1.797 177.361 175.510 0.091 0.000 1.024 260 N CA 1.288 54.381 53.050 0.071 0.000 0.853 260 N CB -0.211 38.321 38.487 0.075 0.000 1.008 260 N HN 0.305 nan 8.380 nan 0.000 0.424 261 L N 1.424 122.704 121.223 0.096 0.000 1.994 261 L HA -0.179 4.158 4.340 -0.005 0.000 0.208 261 L C 2.484 179.386 176.870 0.053 0.000 1.071 261 L CA 1.709 56.629 54.840 0.134 0.000 0.745 261 L CB -0.858 41.300 42.059 0.166 0.000 0.892 261 L HN 0.187 nan 8.230 nan 0.000 0.431 262 S N -0.815 114.758 115.700 -0.212 0.000 2.368 262 S HA -0.199 4.269 4.470 -0.005 0.000 0.225 262 S C 1.893 176.548 174.600 0.090 0.000 1.030 262 S CA 1.300 59.256 58.200 -0.406 0.000 0.999 262 S CB -0.942 62.019 63.200 -0.399 0.000 0.844 262 S HN 0.535 nan 8.310 nan 0.000 0.459 263 N N 1.874 120.626 118.700 0.088 0.000 2.069 263 N HA -0.070 4.668 4.740 -0.005 0.000 0.191 263 N C 1.832 177.442 175.510 0.167 0.000 1.031 263 N CA 1.610 54.726 53.050 0.110 0.000 0.852 263 N CB -0.514 38.011 38.487 0.064 0.000 1.018 263 N HN 0.553 nan 8.380 nan 0.000 0.423 264 E N -0.080 120.247 120.200 0.212 0.000 2.110 264 E HA -0.132 4.215 4.350 -0.005 0.000 0.193 264 E C 1.749 178.572 176.600 0.372 0.000 0.988 264 E CA 0.476 57.064 56.400 0.313 0.000 0.804 264 E CB -0.320 29.603 29.700 0.372 0.000 0.745 264 E HN 0.272 nan 8.360 nan 0.000 0.458 265 F N 1.015 120.990 119.950 0.042 0.000 2.134 265 F HA -0.225 4.299 4.527 -0.005 0.000 0.299 265 F C 2.284 177.933 175.800 -0.252 0.000 1.097 265 F CA 0.954 58.722 58.000 -0.387 0.000 1.264 265 F CB -0.813 38.035 39.000 -0.253 0.000 1.001 265 F HN 0.017 nan 8.300 nan 0.000 0.479 266 Y N 1.250 121.289 120.300 -0.435 0.000 2.097 266 Y HA -0.243 4.304 4.550 -0.004 0.000 0.282 266 Y C 2.648 178.284 175.900 -0.439 0.000 1.152 266 Y CA 2.249 59.820 58.100 -0.882 0.000 1.136 266 Y CB -0.617 37.390 38.460 -0.755 0.000 0.975 266 Y HN -0.052 nan 8.280 nan 0.000 0.498 267 R N -0.978 119.414 120.500 -0.182 0.000 2.091 267 R HA -0.229 4.108 4.340 -0.005 0.000 0.238 267 R C 2.280 178.480 176.300 -0.165 0.000 1.136 267 R CA 1.900 57.904 56.100 -0.161 0.000 0.959 267 R CB -1.019 29.307 30.300 0.044 0.000 0.856 267 R HN 0.460 nan 8.270 nan 0.000 0.437 268 F N 1.446 121.281 119.950 -0.191 0.000 2.134 268 F HA -0.154 4.371 4.527 -0.005 0.000 0.299 268 F C 1.899 177.533 175.800 -0.277 0.000 1.097 268 F CA 1.415 59.331 58.000 -0.141 0.000 1.264 268 F CB -0.078 38.906 39.000 -0.026 0.000 1.001 268 F HN -0.094 nan 8.300 nan 0.000 0.479 269 L N -0.307 120.663 121.223 -0.420 0.000 2.179 269 L HA -0.124 4.214 4.340 -0.005 0.000 0.208 269 L C 2.218 178.807 176.870 -0.469 0.000 1.096 269 L CA 0.509 55.053 54.840 -0.494 0.000 0.779 269 L CB -0.647 41.087 42.059 -0.542 0.000 0.922 269 L HN 0.072 nan 8.230 nan 0.000 0.443 270 Q N 0.099 119.547 119.800 -0.587 0.000 2.541 270 Q HA -0.092 4.246 4.340 -0.005 0.000 0.215 270 Q C 0.902 176.701 176.000 -0.334 0.000 0.977 270 Q CA 0.778 56.275 55.803 -0.510 0.000 0.934 270 Q CB -0.388 27.940 28.738 -0.683 0.000 0.988 270 Q HN 0.615 nan 8.270 nan 0.000 0.521 271 N N 0.349 118.840 118.700 -0.347 0.000 2.314 271 N HA 0.038 4.775 4.740 -0.005 0.000 0.200 271 N C 0.572 175.924 175.510 -0.264 0.000 1.135 271 N CA 0.334 53.213 53.050 -0.285 0.000 0.835 271 N CB 0.118 38.417 38.487 -0.312 0.000 0.989 271 N HN 0.196 nan 8.380 nan 0.000 0.478 272 R N 0.000 120.352 120.500 -0.247 0.000 2.786 272 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 272 R CA 0.000 56.001 56.100 -0.166 0.000 0.921 272 R CB 0.000 30.232 30.300 -0.113 0.000 0.687 272 R HN 0.000 nan 8.270 nan 0.000 0.535