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 2aa3_1_A DATA FIRST_RESID 18 DATA SEQUENCE TPKPKIVLVG SGMIGGXVMA TLIVQKNLGD XVVMFDVVKN MPQGKALDTS DATA SEQUENCE HSNVMYSNCK VTGSXNSYDD LKGADVVIVT AGFTKSXKEW NRDDLLPLNN DATA SEQUENCE KIMIEIGGHI KNLCNAFIIV VTNPVDVMVQ LLFEHSGVPK NKIIGLGGVL DATA SEQUENCE DTSRLKYYIS QKLNVCPRDV NALIVGAHGN KMVLLKRYIT VPQEFINNKX DATA SEQUENCE KITDEEXVEG IFDRTVNTAL EIVNLLASPY VAPAAAIIEM AESYLKDIKK DATA SEQUENCE VLVCSTLLEG QYGHSNXIFG GTPLVIGGTG VEXQVIELQL NAEEKTKFDE DATA SEQUENCE AVAETKRMKA LIH 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 18 T HA 0.000 nan 4.350 nan 0.000 0.228 18 T C 0.000 174.701 174.700 0.002 0.000 1.109 18 T CA 0.000 62.101 62.100 0.001 0.000 1.349 18 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 19 P HA 0.565 nan 4.420 nan 0.000 0.289 19 P C -0.554 176.754 177.300 0.013 0.000 1.299 19 P CA -0.642 62.464 63.100 0.010 0.000 0.766 19 P CB 0.712 32.420 31.700 0.013 0.000 1.226 20 K N 0.680 121.090 120.400 0.017 0.000 2.368 20 K HA 0.265 4.593 4.320 0.013 0.000 0.282 20 K C -2.195 174.421 176.600 0.027 0.000 1.035 20 K CA -1.390 54.909 56.287 0.020 0.000 0.973 20 K CB -0.623 31.889 32.500 0.020 0.000 0.957 20 K HN 0.238 nan 8.250 nan 0.000 0.474 21 P HA -0.001 nan 4.420 nan 0.000 0.267 21 P C -1.359 175.971 177.300 0.051 0.000 1.200 21 P CA -0.007 63.123 63.100 0.049 0.000 0.772 21 P CB 0.474 32.209 31.700 0.059 0.000 0.855 22 K N 3.010 123.445 120.400 0.059 0.000 2.307 22 K HA 0.494 4.822 4.320 0.013 0.000 0.263 22 K C -1.069 175.568 176.600 0.063 0.000 0.973 22 K CA -0.486 55.832 56.287 0.052 0.000 0.846 22 K CB 0.467 32.993 32.500 0.043 0.000 1.100 22 K HN 0.374 nan 8.250 nan 0.000 0.438 23 I N 4.805 125.408 120.570 0.056 0.000 2.382 23 I HA 0.244 4.422 4.170 0.013 0.000 0.286 23 I C -0.766 175.379 176.117 0.046 0.000 1.002 23 I CA -1.230 60.106 61.300 0.060 0.000 1.135 23 I CB 1.952 39.990 38.000 0.062 0.000 1.288 23 I HN 0.255 nan 8.210 nan 0.000 0.448 24 V N 7.307 127.246 119.914 0.042 0.000 2.370 24 V HA 0.339 4.467 4.120 0.013 0.000 0.283 24 V C 0.188 176.310 176.094 0.047 0.000 1.023 24 V CA -0.557 61.766 62.300 0.038 0.000 0.857 24 V CB 1.585 33.416 31.823 0.014 0.000 0.985 24 V HN 0.488 nan 8.190 nan 0.000 0.443 25 L N 5.709 126.970 121.223 0.063 0.000 2.282 25 L HA 0.364 4.712 4.340 0.013 0.000 0.287 25 L C -0.166 176.777 176.870 0.122 0.000 1.075 25 L CA -0.457 54.423 54.840 0.067 0.000 0.839 25 L CB 1.073 43.160 42.059 0.046 0.000 1.219 25 L HN 0.379 nan 8.230 nan 0.000 0.434 26 V N 3.494 123.488 119.914 0.132 0.000 2.352 26 V HA 0.512 4.640 4.120 0.013 0.000 0.253 26 V C 0.799 177.003 176.094 0.184 0.000 1.083 26 V CA -0.038 62.410 62.300 0.247 0.000 0.993 26 V CB 0.131 32.064 31.823 0.183 0.000 1.111 26 V HN 1.010 nan 8.190 nan 0.000 0.490 27 G N 3.698 112.578 108.800 0.134 0.000 3.435 27 G HA2 -0.065 3.903 3.960 0.013 0.000 0.683 27 G HA3 -0.065 3.903 3.960 0.013 0.000 0.683 27 G C -0.241 174.647 174.900 -0.020 0.000 1.189 27 G CA -0.385 44.723 45.100 0.015 0.000 1.069 27 G HN 0.593 nan 8.290 nan 0.000 0.508 28 S N 1.411 117.064 115.700 -0.078 0.000 2.499 28 S HA 0.580 5.058 4.470 0.013 0.000 0.238 28 S C 1.292 175.832 174.600 -0.100 0.000 1.205 28 S CA 0.217 58.368 58.200 -0.080 0.000 1.203 28 S CB 0.750 63.891 63.200 -0.098 0.000 0.954 28 S HN 1.336 nan 8.310 nan 0.000 0.484 29 G N 1.476 110.218 108.800 -0.097 0.000 2.783 29 G HA2 0.291 4.259 3.960 0.013 0.000 0.182 29 G HA3 0.291 4.259 3.960 0.013 0.000 0.182 29 G C 1.077 175.885 174.900 -0.153 0.000 1.516 29 G CA -0.237 44.788 45.100 -0.125 0.000 1.079 29 G HN 0.213 nan 8.290 nan 0.000 0.573 30 M N -0.348 119.122 119.600 -0.217 0.000 2.086 30 M HA 0.074 4.562 4.480 0.013 0.000 0.261 30 M C 2.610 178.807 176.300 -0.171 0.000 1.067 30 M CA 1.140 56.205 55.300 -0.390 0.000 1.116 30 M CB -1.221 30.974 32.600 -0.676 0.000 1.348 30 M HN 0.381 nan 8.290 nan 0.000 0.407 31 I N -0.598 119.947 120.570 -0.042 0.000 2.233 31 I HA -0.157 4.021 4.170 0.013 0.000 0.243 31 I C 2.542 178.672 176.117 0.021 0.000 1.093 31 I CA 1.158 62.490 61.300 0.054 0.000 1.380 31 I CB -1.073 36.959 38.000 0.053 0.000 1.067 31 I HN 0.323 nan 8.210 nan 0.000 0.413 32 G N 0.930 109.723 108.800 -0.012 0.000 2.574 32 G HA2 -0.207 3.761 3.960 0.013 0.000 0.220 32 G HA3 -0.207 3.761 3.960 0.013 0.000 0.220 32 G C 1.095 175.987 174.900 -0.014 0.000 1.173 32 G CA 0.899 45.992 45.100 -0.013 0.000 0.772 32 G HN 0.501 nan 8.290 nan 0.000 0.585 36 M N 1.015 120.633 119.600 0.030 0.000 2.082 36 M HA -0.203 4.285 4.480 0.013 0.000 0.258 36 M C 2.330 178.640 176.300 0.016 0.000 1.069 36 M CA 2.742 58.056 55.300 0.023 0.000 1.102 36 M CB -0.445 32.169 32.600 0.024 0.000 1.336 36 M HN 0.536 nan 8.290 nan 0.000 0.404 37 A N -0.203 122.622 122.820 0.009 0.000 1.902 37 A HA -0.153 4.175 4.320 0.013 0.000 0.217 37 A C 2.166 179.749 177.584 -0.001 0.000 1.181 37 A CA 2.257 54.295 52.037 0.002 0.000 0.623 37 A CB -1.171 17.824 19.000 -0.009 0.000 0.818 37 A HN 0.489 nan 8.150 nan 0.000 0.443 38 T N 0.670 115.224 114.554 -0.000 0.000 2.652 38 T HA -0.146 4.212 4.350 0.013 0.000 0.267 38 T C 1.808 176.507 174.700 -0.002 0.000 1.039 38 T CA 1.633 63.731 62.100 -0.002 0.000 1.153 38 T CB -0.439 68.431 68.868 0.004 0.000 0.863 38 T HN 0.379 nan 8.240 nan 0.000 0.428 39 L N 0.080 121.305 121.223 0.003 0.000 2.083 39 L HA -0.030 4.318 4.340 0.013 0.000 0.209 39 L C 2.479 179.351 176.870 0.003 0.000 1.083 39 L CA 1.044 55.885 54.840 0.001 0.000 0.752 39 L CB -0.625 41.437 42.059 0.005 0.000 0.899 39 L HN 0.279 nan 8.230 nan 0.000 0.433 40 I N -0.713 119.863 120.570 0.009 0.000 2.163 40 I HA -0.290 3.888 4.170 0.013 0.000 0.243 40 I C 2.462 178.584 176.117 0.008 0.000 1.085 40 I CA 1.249 62.558 61.300 0.014 0.000 1.347 40 I CB -0.315 37.697 38.000 0.021 0.000 1.044 40 I HN 0.010 nan 8.210 nan 0.000 0.408 41 V N 0.211 120.127 119.914 0.002 0.000 2.295 41 V HA -0.282 3.846 4.120 0.013 0.000 0.246 41 V C 2.504 178.593 176.094 -0.009 0.000 1.049 41 V CA 1.622 63.922 62.300 -0.001 0.000 1.024 41 V CB -0.779 31.041 31.823 -0.005 0.000 0.648 41 V HN 0.449 nan 8.190 nan 0.000 0.447 42 Q N 0.358 120.147 119.800 -0.019 0.000 2.152 42 Q HA -0.227 4.121 4.340 0.013 0.000 0.206 42 Q C 2.072 178.052 176.000 -0.033 0.000 0.985 42 Q CA 1.633 57.413 55.803 -0.037 0.000 0.863 42 Q CB -0.305 28.411 28.738 -0.036 0.000 0.904 42 Q HN 0.624 nan 8.270 nan 0.000 0.422 43 K N 0.232 120.624 120.400 -0.014 0.000 2.374 43 K HA 0.030 4.358 4.320 0.013 0.000 0.196 43 K C 0.199 176.802 176.600 0.005 0.000 1.023 43 K CA -0.123 56.160 56.287 -0.006 0.000 1.103 43 K CB 0.251 32.752 32.500 0.002 0.000 0.848 43 K HN 0.054 nan 8.250 nan 0.000 0.528 44 N N 1.265 119.969 118.700 0.007 0.000 2.727 44 N HA -0.201 4.547 4.740 0.013 0.000 0.249 44 N C 0.139 175.660 175.510 0.019 0.000 1.048 44 N CA 0.328 53.388 53.050 0.017 0.000 0.714 44 N CB -1.243 37.258 38.487 0.024 0.000 0.959 44 N HN 0.260 nan 8.380 nan 0.000 0.544 45 L N -1.961 119.274 121.223 0.020 0.000 2.240 45 L HA 0.236 4.584 4.340 0.013 0.000 0.211 45 L C 1.518 178.407 176.870 0.032 0.000 1.106 45 L CA 0.936 55.792 54.840 0.026 0.000 0.793 45 L CB -0.186 41.894 42.059 0.033 0.000 0.927 45 L HN 0.493 nan 8.230 nan 0.000 0.446 46 G N -1.635 107.184 108.800 0.031 0.000 2.316 46 G HA2 0.088 4.056 3.960 0.013 0.000 0.296 46 G HA3 0.088 4.056 3.960 0.013 0.000 0.296 46 G C -1.711 173.207 174.900 0.029 0.000 1.399 46 G CA -0.849 44.271 45.100 0.033 0.000 0.833 46 G HN -0.205 nan 8.290 nan 0.000 0.565 50 V N 5.232 125.163 119.914 0.029 0.000 2.347 50 V HA 0.470 4.598 4.120 0.013 0.000 0.280 50 V C 0.231 176.354 176.094 0.049 0.000 1.021 50 V CA -0.361 61.960 62.300 0.036 0.000 0.847 50 V CB 1.580 33.429 31.823 0.044 0.000 0.990 50 V HN 0.859 nan 8.190 nan 0.000 0.444 51 M N 6.266 125.884 119.600 0.030 0.000 2.201 51 M HA 0.383 4.871 4.480 0.013 0.000 0.345 51 M C -0.734 175.586 176.300 0.035 0.000 1.352 51 M CA 0.008 55.321 55.300 0.021 0.000 1.218 51 M CB 0.293 32.881 32.600 -0.021 0.000 1.512 51 M HN 0.617 nan 8.290 nan 0.000 0.447 52 F N 3.620 123.522 119.950 -0.081 0.000 2.404 52 F HA 0.539 5.074 4.527 0.014 0.000 0.339 52 F C -0.405 175.314 175.800 -0.134 0.000 1.105 52 F CA -0.127 57.798 58.000 -0.125 0.000 1.087 52 F CB 0.727 39.637 39.000 -0.149 0.000 1.143 52 F HN 0.504 nan 8.300 nan 0.000 0.491 53 D N 3.301 123.026 120.400 -1.125 0.000 2.599 53 D HA 0.209 4.857 4.640 0.013 0.000 0.252 53 D C 0.441 176.113 176.300 -1.046 0.000 1.232 53 D CA -0.293 53.168 54.000 -0.899 0.000 0.819 53 D CB 2.473 43.023 40.800 -0.417 0.000 1.401 53 D HN 0.442 nan 8.370 nan 0.000 0.429 54 V N -0.533 119.009 119.914 -0.620 0.000 2.871 54 V HA 0.119 4.247 4.120 0.013 0.000 0.256 54 V C 0.936 176.860 176.094 -0.283 0.000 1.082 54 V CA 0.385 62.450 62.300 -0.392 0.000 1.105 54 V CB -0.325 31.386 31.823 -0.188 0.000 0.713 54 V HN 0.270 nan 8.190 nan 0.000 0.473 55 V N 3.309 123.060 119.914 -0.271 0.000 2.479 55 V HA 0.196 4.324 4.120 0.013 0.000 0.281 55 V C 0.689 176.668 176.094 -0.191 0.000 1.031 55 V CA -0.454 61.728 62.300 -0.196 0.000 1.038 55 V CB 0.364 32.084 31.823 -0.170 0.000 0.981 55 V HN 0.411 nan 8.190 nan 0.000 0.478 56 K N 4.903 125.217 120.400 -0.144 0.000 2.382 56 K HA 0.160 4.488 4.320 0.013 0.000 0.275 56 K C 0.935 177.472 176.600 -0.105 0.000 1.009 56 K CA 0.104 56.318 56.287 -0.121 0.000 0.970 56 K CB 0.228 32.677 32.500 -0.085 0.000 0.934 56 K HN 0.788 nan 8.250 nan 0.000 0.479 57 N N 0.010 118.652 118.700 -0.097 0.000 2.631 57 N HA -0.279 4.469 4.740 0.013 0.000 0.218 57 N C 1.185 176.646 175.510 -0.083 0.000 0.972 57 N CA 1.845 54.849 53.050 -0.077 0.000 1.918 57 N CB -0.994 37.456 38.487 -0.061 0.000 0.895 57 N HN 0.618 nan 8.380 nan 0.000 0.540 58 M N 1.734 121.276 119.600 -0.098 0.000 2.073 58 M HA -0.081 4.407 4.480 0.013 0.000 0.258 58 M C -1.045 175.195 176.300 -0.100 0.000 1.070 58 M CA 2.624 57.865 55.300 -0.098 0.000 1.103 58 M CB -1.821 30.712 32.600 -0.111 0.000 1.321 58 M HN 0.140 nan 8.290 nan 0.000 0.405 59 P HA -0.117 nan 4.420 nan 0.000 0.219 59 P C 1.122 178.373 177.300 -0.083 0.000 1.150 59 P CA 1.425 64.459 63.100 -0.110 0.000 0.814 59 P CB -0.321 31.292 31.700 -0.145 0.000 0.787 60 Q N 0.010 119.763 119.800 -0.078 0.000 2.124 60 Q HA -0.044 4.304 4.340 0.013 0.000 0.202 60 Q C 2.510 178.476 176.000 -0.056 0.000 0.977 60 Q CA 1.997 57.765 55.803 -0.059 0.000 0.850 60 Q CB -1.421 27.287 28.738 -0.050 0.000 0.901 60 Q HN 0.290 nan 8.270 nan 0.000 0.429 61 G N 0.703 109.470 108.800 -0.056 0.000 2.404 61 G HA2 -0.240 3.728 3.960 0.013 0.000 0.215 61 G HA3 -0.240 3.728 3.960 0.013 0.000 0.215 61 G C 1.222 176.089 174.900 -0.055 0.000 1.174 61 G CA 0.575 45.647 45.100 -0.046 0.000 0.780 61 G HN 0.212 nan 8.290 nan 0.000 0.537 62 K N 0.561 120.923 120.400 -0.063 0.000 2.057 62 K HA 0.033 4.361 4.320 0.013 0.000 0.207 62 K C 2.950 179.505 176.600 -0.075 0.000 1.049 62 K CA 0.992 57.240 56.287 -0.064 0.000 0.931 62 K CB -0.229 32.232 32.500 -0.066 0.000 0.714 62 K HN 0.257 nan 8.250 nan 0.000 0.440 63 A N 1.415 124.190 122.820 -0.075 0.000 1.902 63 A HA -0.170 4.158 4.320 0.013 0.000 0.217 63 A C 2.095 179.599 177.584 -0.133 0.000 1.181 63 A CA 1.212 53.199 52.037 -0.083 0.000 0.623 63 A CB -0.506 18.457 19.000 -0.061 0.000 0.818 63 A HN 0.222 nan 8.150 nan 0.000 0.443 64 L N 0.347 121.486 121.223 -0.140 0.000 2.027 64 L HA -0.145 4.203 4.340 0.013 0.000 0.206 64 L C 2.058 178.644 176.870 -0.474 0.000 1.074 64 L CA 2.770 57.471 54.840 -0.231 0.000 0.745 64 L CB -0.721 41.283 42.059 -0.091 0.000 0.898 64 L HN 0.501 nan 8.230 nan 0.000 0.433 65 D N -1.370 118.892 120.400 -0.231 0.000 2.106 65 D HA -0.219 4.429 4.640 0.013 0.000 0.191 65 D C 1.895 178.078 176.300 -0.196 0.000 0.997 65 D CA 2.128 56.036 54.000 -0.152 0.000 0.834 65 D CB -0.220 40.561 40.800 -0.033 0.000 0.956 65 D HN 0.392 nan 8.370 nan 0.000 0.448 66 T N -0.677 113.787 114.554 -0.150 0.000 2.746 66 T HA -0.184 4.174 4.350 0.013 0.000 0.267 66 T C 2.068 176.693 174.700 -0.125 0.000 1.039 66 T CA 2.054 64.094 62.100 -0.100 0.000 1.142 66 T CB -0.659 68.169 68.868 -0.067 0.000 0.866 66 T HN 0.362 nan 8.240 nan 0.000 0.444 67 S N 1.661 117.236 115.700 -0.208 0.000 2.400 67 S HA -0.252 4.226 4.470 0.013 0.000 0.232 67 S C 1.682 176.222 174.600 -0.100 0.000 1.025 67 S CA 1.567 59.668 58.200 -0.165 0.000 0.993 67 S CB -0.888 62.202 63.200 -0.182 0.000 0.808 67 S HN 0.754 nan 8.310 nan 0.000 0.478 68 H N 1.875 120.950 119.070 0.008 0.000 2.457 68 H HA 0.027 4.591 4.556 0.014 0.000 0.294 68 H C 2.609 177.946 175.328 0.015 0.000 1.064 68 H CA 1.113 57.168 56.048 0.011 0.000 1.330 68 H CB -0.202 29.564 29.762 0.008 0.000 1.395 68 H HN 0.705 nan 8.280 nan 0.000 0.541 69 S N 0.505 116.252 115.700 0.077 0.000 2.507 69 S HA -0.133 4.345 4.470 0.013 0.000 0.235 69 S C 1.759 176.385 174.600 0.043 0.000 0.988 69 S CA 0.542 58.773 58.200 0.051 0.000 0.944 69 S CB -0.121 63.090 63.200 0.018 0.000 0.762 69 S HN 0.407 nan 8.310 nan 0.000 0.526 70 N N 1.812 120.540 118.700 0.047 0.000 2.137 70 N HA -0.103 4.645 4.740 0.013 0.000 0.190 70 N C 1.688 177.251 175.510 0.088 0.000 1.017 70 N CA 1.634 54.717 53.050 0.055 0.000 0.859 70 N CB -0.563 37.956 38.487 0.052 0.000 1.002 70 N HN 0.378 nan 8.380 nan 0.000 0.428 71 V N 1.592 121.564 119.914 0.098 0.000 2.237 71 V HA -0.196 3.932 4.120 0.013 0.000 0.245 71 V C 1.712 177.905 176.094 0.165 0.000 1.046 71 V CA 1.350 63.721 62.300 0.117 0.000 1.007 71 V CB -0.460 31.417 31.823 0.091 0.000 0.638 71 V HN 0.211 nan 8.190 nan 0.000 0.445 72 M N 0.174 119.841 119.600 0.112 0.000 2.858 72 M HA -0.039 4.449 4.480 0.013 0.000 0.208 72 M C -0.018 176.271 176.300 -0.018 0.000 1.013 72 M CA 1.360 56.712 55.300 0.087 0.000 1.074 72 M CB -1.336 31.282 32.600 0.030 0.000 1.704 72 M HN 0.520 nan 8.290 nan 0.000 0.520 73 Y N -3.223 117.085 120.300 0.014 0.000 3.141 73 Y HA 0.315 4.873 4.550 0.013 0.000 0.226 73 Y C 0.385 176.292 175.900 0.011 0.000 0.951 73 Y CA -0.964 57.143 58.100 0.012 0.000 1.156 73 Y CB 0.028 38.494 38.460 0.010 0.000 1.256 73 Y HN -0.076 nan 8.280 nan 0.000 0.679 74 S N 1.152 116.931 115.700 0.132 0.000 2.739 74 S HA 0.403 4.881 4.470 0.013 0.000 0.306 74 S C -0.374 174.264 174.600 0.063 0.000 1.115 74 S CA -0.681 57.565 58.200 0.076 0.000 0.985 74 S CB 1.470 64.695 63.200 0.040 0.000 1.133 74 S HN 0.388 nan 8.310 nan 0.000 0.541 75 N N 0.888 119.616 118.700 0.045 0.000 2.726 75 N HA 0.322 5.070 4.740 0.013 0.000 0.253 75 N C -1.929 173.598 175.510 0.027 0.000 1.530 75 N CA -0.181 52.891 53.050 0.036 0.000 0.772 75 N CB 0.177 38.684 38.487 0.034 0.000 1.220 75 N HN 0.453 nan 8.380 nan 0.000 0.508 76 C N 1.945 121.259 119.300 0.023 0.000 2.319 76 C HA 0.457 4.925 4.460 0.013 0.000 0.323 76 C C 0.394 175.391 174.990 0.012 0.000 1.277 76 C CA -1.043 57.986 59.018 0.017 0.000 1.517 76 C CB 0.589 28.338 27.740 0.015 0.000 2.206 76 C HN 0.368 nan 8.230 nan 0.000 0.486 77 K N 1.990 122.397 120.400 0.011 0.000 2.368 77 K HA 0.442 4.770 4.320 0.013 0.000 0.282 77 K C -0.707 175.892 176.600 -0.002 0.000 1.035 77 K CA 0.035 56.325 56.287 0.005 0.000 0.973 77 K CB 0.652 33.158 32.500 0.008 0.000 0.957 77 K HN 0.483 nan 8.250 nan 0.000 0.474 78 V N 2.955 122.860 119.914 -0.015 0.000 2.443 78 V HA 0.297 4.425 4.120 0.013 0.000 0.293 78 V C -0.115 175.961 176.094 -0.030 0.000 1.021 78 V CA -0.829 61.457 62.300 -0.024 0.000 0.848 78 V CB 1.447 33.245 31.823 -0.042 0.000 0.998 78 V HN 0.984 nan 8.190 nan 0.000 0.424 79 T N 1.195 115.739 114.554 -0.017 0.000 2.906 79 T HA 0.866 5.224 4.350 0.013 0.000 0.295 79 T C -0.039 174.652 174.700 -0.016 0.000 1.075 79 T CA -0.526 61.564 62.100 -0.017 0.000 1.005 79 T CB 2.174 71.039 68.868 -0.004 0.000 1.136 79 T HN 0.898 nan 8.240 nan 0.000 0.498 80 G N -0.339 108.447 108.800 -0.023 0.000 2.432 80 G HA2 0.653 4.621 3.960 0.013 0.000 0.331 80 G HA3 0.653 4.621 3.960 0.013 0.000 0.331 80 G C -0.898 173.991 174.900 -0.019 0.000 1.170 80 G CA -0.615 44.467 45.100 -0.031 0.000 0.943 80 G HN 0.948 nan 8.290 nan 0.000 0.483 84 S N -0.188 115.643 115.700 0.220 0.000 2.454 84 S HA 0.428 4.906 4.470 0.013 0.000 0.306 84 S C 0.623 175.210 174.600 -0.022 0.000 1.100 84 S CA -0.335 57.949 58.200 0.138 0.000 1.087 84 S CB 0.779 64.009 63.200 0.050 0.000 1.019 84 S HN 0.175 nan 8.310 nan 0.000 0.480 85 Y N 2.318 122.483 120.300 -0.224 0.000 2.574 85 Y HA -0.076 4.482 4.550 0.012 0.000 0.294 85 Y C 1.723 177.369 175.900 -0.423 0.000 1.142 85 Y CA 0.598 58.313 58.100 -0.643 0.000 1.314 85 Y CB 0.084 37.950 38.460 -0.990 0.000 0.991 85 Y HN 0.613 nan 8.280 nan 0.000 0.555 86 D N 0.007 120.340 120.400 -0.113 0.000 2.218 86 D HA -0.173 4.475 4.640 0.013 0.000 0.204 86 D C 1.393 177.659 176.300 -0.056 0.000 0.976 86 D CA 1.184 55.145 54.000 -0.065 0.000 0.853 86 D CB -0.275 40.509 40.800 -0.027 0.000 0.939 86 D HN 0.403 nan 8.370 nan 0.000 0.481 87 D N 0.051 120.410 120.400 -0.069 0.000 2.378 87 D HA -0.061 4.587 4.640 0.013 0.000 0.222 87 D C 2.042 178.310 176.300 -0.053 0.000 0.980 87 D CA 0.101 54.075 54.000 -0.043 0.000 0.907 87 D CB 0.137 40.930 40.800 -0.012 0.000 0.899 87 D HN 0.300 nan 8.370 nan 0.000 0.527 88 L N 0.501 121.673 121.223 -0.084 0.000 2.275 88 L HA -0.085 4.263 4.340 0.013 0.000 0.215 88 L C 1.454 178.316 176.870 -0.013 0.000 1.119 88 L CA 0.569 55.379 54.840 -0.049 0.000 0.790 88 L CB -0.251 41.782 42.059 -0.044 0.000 0.919 88 L HN -0.142 nan 8.230 nan 0.000 0.443 89 K N 0.680 121.074 120.400 -0.011 0.000 2.472 89 K HA 0.059 4.387 4.320 0.013 0.000 0.280 89 K C 1.027 177.635 176.600 0.012 0.000 1.028 89 K CA 0.845 57.135 56.287 0.005 0.000 1.045 89 K CB 0.196 32.698 32.500 0.004 0.000 0.902 89 K HN 0.254 nan 8.250 nan 0.000 0.478 90 G N 2.114 110.927 108.800 0.021 0.000 2.179 90 G HA2 -0.307 3.661 3.960 0.013 0.000 0.260 90 G HA3 -0.307 3.661 3.960 0.013 0.000 0.260 90 G C 0.125 175.048 174.900 0.037 0.000 0.977 90 G CA 0.144 45.262 45.100 0.029 0.000 0.641 90 G HN 0.925 nan 8.290 nan 0.000 0.533 91 A N 0.226 123.068 122.820 0.035 0.000 2.488 91 A HA 0.523 4.851 4.320 0.013 0.000 0.249 91 A C 1.180 178.807 177.584 0.072 0.000 1.083 91 A CA 0.840 52.904 52.037 0.046 0.000 0.768 91 A CB 0.289 19.308 19.000 0.032 0.000 1.017 91 A HN 0.272 nan 8.150 nan 0.000 0.496 92 D N 0.881 121.339 120.400 0.096 0.000 2.240 92 D HA 0.086 4.734 4.640 0.013 0.000 0.206 92 D C -0.061 176.341 176.300 0.170 0.000 0.963 92 D CA 1.288 55.381 54.000 0.155 0.000 0.863 92 D CB 0.365 41.270 40.800 0.176 0.000 0.973 92 D HN 0.275 nan 8.370 nan 0.000 0.501 93 V N 1.482 121.471 119.914 0.125 0.000 2.686 93 V HA 0.289 4.417 4.120 0.013 0.000 0.306 93 V C -0.367 175.758 176.094 0.052 0.000 1.065 93 V CA -0.796 61.564 62.300 0.100 0.000 0.894 93 V CB 2.846 34.759 31.823 0.150 0.000 1.004 93 V HN -0.256 nan 8.190 nan 0.000 0.424 94 V N 6.008 125.927 119.914 0.008 0.000 2.444 94 V HA 0.556 4.684 4.120 0.013 0.000 0.294 94 V C -0.400 175.679 176.094 -0.025 0.000 1.022 94 V CA -0.380 61.918 62.300 -0.003 0.000 0.850 94 V CB 1.813 33.628 31.823 -0.013 0.000 0.992 94 V HN 0.713 nan 8.190 nan 0.000 0.426 95 I N 5.048 125.619 120.570 0.002 0.000 2.362 95 I HA 0.444 4.622 4.170 0.013 0.000 0.289 95 I C -0.529 175.594 176.117 0.011 0.000 0.994 95 I CA -0.760 60.536 61.300 -0.006 0.000 1.158 95 I CB 2.015 40.022 38.000 0.011 0.000 1.315 95 I HN 0.271 nan 8.210 nan 0.000 0.451 96 V N 5.283 125.196 119.914 -0.002 0.000 2.328 96 V HA 0.212 4.340 4.120 0.013 0.000 0.278 96 V C 0.889 176.995 176.094 0.020 0.000 1.021 96 V CA -0.217 62.099 62.300 0.027 0.000 0.838 96 V CB 1.052 32.889 31.823 0.023 0.000 0.999 96 V HN 0.931 nan 8.190 nan 0.000 0.447 97 T N 0.916 115.491 114.554 0.034 0.000 3.040 97 T HA 0.354 4.712 4.350 0.013 0.000 0.266 97 T C 0.801 175.519 174.700 0.031 0.000 1.005 97 T CA 0.424 62.537 62.100 0.022 0.000 0.906 97 T CB 0.438 69.312 68.868 0.011 0.000 1.082 97 T HN 0.715 nan 8.240 nan 0.000 0.531 98 A N 0.744 123.598 122.820 0.056 0.000 2.546 98 A HA 0.624 4.952 4.320 0.013 0.000 0.243 98 A C 0.852 178.477 177.584 0.068 0.000 1.063 98 A CA 0.440 52.515 52.037 0.063 0.000 0.757 98 A CB -0.583 18.497 19.000 0.133 0.000 0.991 98 A HN 1.008 nan 8.150 nan 0.000 0.503 99 G N 0.509 109.334 108.800 0.041 0.000 2.495 99 G HA2 0.510 4.478 3.960 0.013 0.000 0.294 99 G HA3 0.510 4.478 3.960 0.013 0.000 0.294 99 G C -1.213 173.696 174.900 0.015 0.000 1.397 99 G CA -0.788 44.369 45.100 0.094 0.000 0.790 99 G HN 0.462 nan 8.290 nan 0.000 0.486 100 F N -0.341 119.628 119.950 0.031 0.000 2.403 100 F HA 0.802 5.337 4.527 0.012 0.000 0.326 100 F C 1.118 176.943 175.800 0.042 0.000 1.081 100 F CA 0.637 58.656 58.000 0.032 0.000 1.041 100 F CB 2.571 41.591 39.000 0.033 0.000 1.234 100 F HN 0.725 nan 8.300 nan 0.000 0.503 101 T N 0.052 114.751 114.554 0.242 0.000 2.634 101 T HA 0.320 4.678 4.350 0.013 0.000 0.247 101 T C -1.204 173.624 174.700 0.213 0.000 1.061 101 T CA -0.381 61.842 62.100 0.206 0.000 1.221 101 T CB 0.102 69.047 68.868 0.128 0.000 1.782 101 T HN 0.529 nan 8.240 nan 0.000 0.437 102 K N 1.113 121.605 120.400 0.154 0.000 6.698 102 K HA -0.102 4.226 4.320 0.013 0.000 0.574 102 K C -0.403 176.304 176.600 0.178 0.000 2.574 102 K CA 1.141 57.502 56.287 0.122 0.000 2.016 102 K CB -0.600 31.935 32.500 0.059 0.000 1.967 102 K HN 0.689 nan 8.250 nan 0.000 0.324 106 E N 1.173 121.564 120.200 0.318 0.000 2.511 106 E HA 0.046 4.404 4.350 0.013 0.000 0.214 106 E C -0.416 176.333 176.600 0.248 0.000 1.062 106 E CA -0.855 55.692 56.400 0.246 0.000 1.213 106 E CB -0.433 29.335 29.700 0.112 0.000 1.214 106 E HN 0.404 nan 8.360 nan 0.000 0.441 107 W N 4.019 125.326 121.300 0.010 0.000 1.872 107 W HA 0.015 4.683 4.660 0.013 0.000 0.503 107 W C 0.179 176.705 176.519 0.011 0.000 0.794 107 W CA -1.104 56.249 57.345 0.013 0.000 1.972 107 W CB -0.492 28.978 29.460 0.018 0.000 1.730 107 W HN 0.074 nan 8.180 nan 0.000 0.253 108 N N 2.367 120.857 118.700 -0.350 0.000 1.602 108 N HA -0.333 4.415 4.740 0.013 0.000 0.427 108 N C -0.009 175.401 175.510 -0.168 0.000 1.097 108 N CA 1.668 54.592 53.050 -0.210 0.000 1.023 108 N CB 0.151 38.603 38.487 -0.058 0.000 0.902 108 N HN 0.796 nan 8.380 nan 0.000 0.601 109 R N 1.106 121.525 120.500 -0.136 0.000 2.096 109 R HA 0.279 4.627 4.340 0.013 0.000 0.130 109 R C 0.603 176.816 176.300 -0.144 0.000 1.990 109 R CA 0.081 56.055 56.100 -0.211 0.000 1.660 109 R CB -0.110 30.094 30.300 -0.159 0.000 1.387 109 R HN 0.791 nan 8.270 nan 0.000 0.482 110 D N -1.334 119.015 120.400 -0.085 0.000 2.700 110 D HA -0.169 4.479 4.640 0.013 0.000 0.230 110 D C 0.374 176.638 176.300 -0.060 0.000 1.098 110 D CA 1.690 55.644 54.000 -0.077 0.000 1.871 110 D CB -1.266 39.478 40.800 -0.093 0.000 1.339 110 D HN 0.275 nan 8.370 nan 0.000 0.612 111 D N 1.066 121.431 120.400 -0.059 0.000 2.312 111 D HA -0.041 4.607 4.640 0.013 0.000 0.211 111 D C 2.217 178.481 176.300 -0.060 0.000 0.964 111 D CA 0.212 54.182 54.000 -0.050 0.000 0.877 111 D CB 0.017 40.793 40.800 -0.039 0.000 0.924 111 D HN 0.364 nan 8.370 nan 0.000 0.515 112 L N 0.479 121.677 121.223 -0.041 0.000 2.217 112 L HA -0.040 4.308 4.340 0.013 0.000 0.211 112 L C 2.459 179.300 176.870 -0.049 0.000 1.107 112 L CA 0.664 55.486 54.840 -0.030 0.000 0.783 112 L CB -0.998 41.087 42.059 0.043 0.000 0.919 112 L HN 0.105 nan 8.230 nan 0.000 0.442 113 L N 0.475 121.671 121.223 -0.045 0.000 2.013 113 L HA -0.197 4.151 4.340 0.013 0.000 0.212 113 L C -0.022 176.814 176.870 -0.057 0.000 1.073 113 L CA 1.764 56.577 54.840 -0.045 0.000 0.753 113 L CB -1.832 40.194 42.059 -0.053 0.000 0.890 113 L HN 0.252 nan 8.230 nan 0.000 0.432 114 P HA -0.135 nan 4.420 nan 0.000 0.221 114 P C 1.850 179.083 177.300 -0.112 0.000 1.150 114 P CA 1.339 64.394 63.100 -0.075 0.000 0.800 114 P CB 0.087 31.752 31.700 -0.058 0.000 0.787 115 L N -0.632 120.473 121.223 -0.196 0.000 2.109 115 L HA -0.081 4.267 4.340 0.013 0.000 0.207 115 L C 2.286 179.083 176.870 -0.121 0.000 1.086 115 L CA 1.211 55.839 54.840 -0.354 0.000 0.760 115 L CB -0.928 40.581 42.059 -0.917 0.000 0.910 115 L HN -0.048 nan 8.230 nan 0.000 0.437 116 N N -0.154 118.534 118.700 -0.020 0.000 2.300 116 N HA -0.162 4.586 4.740 0.013 0.000 0.179 116 N C 1.593 177.138 175.510 0.057 0.000 1.016 116 N CA 0.817 53.919 53.050 0.085 0.000 0.876 116 N CB -0.456 38.086 38.487 0.092 0.000 0.979 116 N HN 0.350 nan 8.380 nan 0.000 0.432 117 N N 1.453 120.164 118.700 0.018 0.000 2.094 117 N HA -0.163 4.585 4.740 0.013 0.000 0.191 117 N C 1.200 176.711 175.510 0.002 0.000 1.023 117 N CA 1.106 54.173 53.050 0.028 0.000 0.857 117 N CB 0.115 38.609 38.487 0.012 0.000 1.013 117 N HN 0.227 nan 8.380 nan 0.000 0.426 118 K N 0.387 120.777 120.400 -0.017 0.000 2.097 118 K HA -0.061 4.267 4.320 0.013 0.000 0.206 118 K C 2.192 178.802 176.600 0.017 0.000 1.049 118 K CA 0.975 57.245 56.287 -0.028 0.000 0.933 118 K CB -0.043 32.442 32.500 -0.024 0.000 0.717 118 K HN 0.274 nan 8.250 nan 0.000 0.442 119 I N 0.846 121.469 120.570 0.089 0.000 2.163 119 I HA -0.306 3.872 4.170 0.013 0.000 0.243 119 I C 2.311 178.482 176.117 0.089 0.000 1.085 119 I CA 1.013 62.395 61.300 0.136 0.000 1.347 119 I CB -0.251 37.871 38.000 0.204 0.000 1.044 119 I HN 0.167 nan 8.210 nan 0.000 0.408 120 M N 0.153 119.797 119.600 0.073 0.000 2.159 120 M HA -0.159 4.329 4.480 0.013 0.000 0.263 120 M C 2.430 178.755 176.300 0.041 0.000 1.063 120 M CA 1.850 57.202 55.300 0.087 0.000 1.110 120 M CB -1.035 31.652 32.600 0.144 0.000 1.374 120 M HN 0.225 nan 8.290 nan 0.000 0.411 121 I N -0.201 120.300 120.570 -0.114 0.000 2.142 121 I HA -0.303 3.875 4.170 0.013 0.000 0.240 121 I C 2.532 178.509 176.117 -0.233 0.000 1.078 121 I CA 1.455 62.541 61.300 -0.357 0.000 1.343 121 I CB -0.483 37.248 38.000 -0.449 0.000 1.046 121 I HN 0.377 nan 8.210 nan 0.000 0.405 122 E N 1.402 121.501 120.200 -0.169 0.000 2.038 122 E HA -0.235 4.123 4.350 0.013 0.000 0.195 122 E C 2.307 178.706 176.600 -0.335 0.000 1.000 122 E CA 1.587 57.851 56.400 -0.226 0.000 0.803 122 E CB -0.054 29.607 29.700 -0.066 0.000 0.750 122 E HN 0.420 nan 8.360 nan 0.000 0.448 123 I N 0.515 120.995 120.570 -0.149 0.000 2.179 123 I HA -0.207 3.971 4.170 0.013 0.000 0.242 123 I C 2.575 178.621 176.117 -0.119 0.000 1.088 123 I CA 1.256 62.496 61.300 -0.100 0.000 1.357 123 I CB -0.636 37.417 38.000 0.087 0.000 1.051 123 I HN 0.262 nan 8.210 nan 0.000 0.409 124 G N 0.488 109.240 108.800 -0.080 0.000 2.440 124 G HA2 -0.210 3.758 3.960 0.013 0.000 0.218 124 G HA3 -0.210 3.758 3.960 0.013 0.000 0.218 124 G C 1.727 176.558 174.900 -0.115 0.000 1.154 124 G CA 0.898 45.968 45.100 -0.050 0.000 0.767 124 G HN 0.515 nan 8.290 nan 0.000 0.552 125 G N -0.187 108.476 108.800 -0.228 0.000 2.418 125 G HA2 -0.204 3.764 3.960 0.013 0.000 0.217 125 G HA3 -0.204 3.764 3.960 0.013 0.000 0.217 125 G C 1.639 176.355 174.900 -0.308 0.000 1.158 125 G CA 1.082 46.005 45.100 -0.294 0.000 0.771 125 G HN 0.503 nan 8.290 nan 0.000 0.545 126 H N 0.313 119.250 119.070 -0.222 0.000 2.389 126 H HA 0.089 4.652 4.556 0.012 0.000 0.299 126 H C 2.707 177.965 175.328 -0.116 0.000 1.081 126 H CA 0.822 56.752 56.048 -0.198 0.000 1.345 126 H CB -0.112 29.456 29.762 -0.324 0.000 1.393 126 H HN 0.337 nan 8.280 nan 0.000 0.520 127 I N 0.873 121.445 120.570 0.003 0.000 2.226 127 I HA -0.260 3.918 4.170 0.013 0.000 0.245 127 I C 2.690 178.804 176.117 -0.005 0.000 1.100 127 I CA 1.171 62.472 61.300 0.002 0.000 1.374 127 I CB -0.181 37.815 38.000 -0.007 0.000 1.057 127 I HN 0.118 nan 8.210 nan 0.000 0.413 128 K N 0.988 121.371 120.400 -0.028 0.000 2.074 128 K HA -0.238 4.090 4.320 0.013 0.000 0.209 128 K C 1.908 178.498 176.600 -0.017 0.000 1.048 128 K CA 1.907 58.177 56.287 -0.029 0.000 0.926 128 K CB -0.015 32.454 32.500 -0.052 0.000 0.713 128 K HN 0.258 nan 8.250 nan 0.000 0.444 129 N N 0.221 118.911 118.700 -0.016 0.000 2.171 129 N HA -0.060 4.688 4.740 0.013 0.000 0.184 129 N C 1.697 177.217 175.510 0.017 0.000 1.021 129 N CA 1.170 54.221 53.050 0.001 0.000 0.854 129 N CB 0.055 38.551 38.487 0.015 0.000 0.994 129 N HN 0.227 nan 8.380 nan 0.000 0.426 130 L N -0.666 120.572 121.223 0.025 0.000 2.500 130 L HA 0.295 4.643 4.340 0.013 0.000 0.219 130 L C 0.298 177.180 176.870 0.020 0.000 1.057 130 L CA -0.013 54.841 54.840 0.024 0.000 0.854 130 L CB 0.379 42.453 42.059 0.025 0.000 1.078 130 L HN 0.147 nan 8.230 nan 0.000 0.480 131 C N -2.598 116.714 119.300 0.020 0.000 2.783 131 C HA 0.384 4.852 4.460 0.013 0.000 0.312 131 C C 0.950 175.958 174.990 0.028 0.000 1.182 131 C CA -1.232 57.802 59.018 0.026 0.000 1.432 131 C CB 0.735 28.490 27.740 0.025 0.000 1.933 131 C HN 0.542 nan 8.230 nan 0.000 0.473 132 N N 0.631 119.366 118.700 0.057 0.000 2.231 132 N HA -0.267 4.481 4.740 0.013 0.000 0.232 132 N C 0.739 176.311 175.510 0.103 0.000 1.357 132 N CA 1.036 54.135 53.050 0.082 0.000 0.795 132 N CB -0.340 38.195 38.487 0.080 0.000 1.266 132 N HN 1.120 nan 8.380 nan 0.000 0.616 133 A N 0.311 123.178 122.820 0.079 0.000 2.425 133 A HA 0.292 4.620 4.320 0.013 0.000 0.242 133 A C 0.058 177.690 177.584 0.080 0.000 1.077 133 A CA -0.201 51.885 52.037 0.081 0.000 0.781 133 A CB 0.169 19.195 19.000 0.043 0.000 1.020 133 A HN 0.249 nan 8.150 nan 0.000 0.494 134 F N 2.747 122.598 119.950 -0.165 0.000 2.410 134 F HA 0.507 5.050 4.527 0.026 0.000 0.348 134 F C -0.252 175.420 175.800 -0.213 0.000 1.106 134 F CA -0.947 56.851 58.000 -0.337 0.000 1.163 134 F CB 0.577 38.968 39.000 -1.015 0.000 1.129 134 F HN 0.313 nan 8.300 nan 0.000 0.516 135 I N 7.881 128.034 120.570 -0.695 0.000 2.433 135 I HA 0.376 4.554 4.170 0.013 0.000 0.292 135 I C -0.492 175.284 176.117 -0.568 0.000 1.001 135 I CA -0.755 60.279 61.300 -0.444 0.000 1.119 135 I CB 1.513 39.375 38.000 -0.229 0.000 1.289 135 I HN 0.485 nan 8.210 nan 0.000 0.438 136 I N 5.888 126.257 120.570 -0.335 0.000 2.418 136 I HA 0.392 4.570 4.170 0.013 0.000 0.287 136 I C -0.371 175.664 176.117 -0.138 0.000 1.008 136 I CA -0.768 60.388 61.300 -0.240 0.000 1.104 136 I CB 2.211 40.130 38.000 -0.134 0.000 1.264 136 I HN 0.161 nan 8.210 nan 0.000 0.438 137 V N 7.171 127.009 119.914 -0.127 0.000 2.472 137 V HA 0.302 4.430 4.120 0.013 0.000 0.290 137 V C 0.551 176.597 176.094 -0.080 0.000 1.037 137 V CA -0.291 61.953 62.300 -0.093 0.000 0.908 137 V CB 1.871 33.628 31.823 -0.110 0.000 0.985 137 V HN 0.619 nan 8.190 nan 0.000 0.454 138 V N 1.595 121.474 119.914 -0.057 0.000 3.371 138 V HA 0.042 4.170 4.120 0.013 0.000 0.246 138 V C 1.026 177.096 176.094 -0.040 0.000 1.303 138 V CA 0.362 62.627 62.300 -0.060 0.000 1.156 138 V CB 0.445 32.244 31.823 -0.040 0.000 0.929 138 V HN 0.916 nan 8.190 nan 0.000 0.459 139 T N 3.177 117.723 114.554 -0.014 0.000 2.819 139 T HA -0.014 4.344 4.350 0.013 0.000 0.282 139 T C 0.219 174.926 174.700 0.012 0.000 1.013 139 T CA 0.611 62.719 62.100 0.013 0.000 1.159 139 T CB -0.174 68.710 68.868 0.028 0.000 1.007 139 T HN 0.238 nan 8.240 nan 0.000 0.514 140 N N 3.898 122.620 118.700 0.037 0.000 2.493 140 N HA 0.293 5.041 4.740 0.013 0.000 0.275 140 N C -2.323 173.210 175.510 0.037 0.000 1.186 140 N CA -1.768 51.311 53.050 0.047 0.000 0.978 140 N CB 0.702 39.239 38.487 0.083 0.000 1.184 140 N HN 0.360 nan 8.380 nan 0.000 0.487 141 P HA 0.013 nan 4.420 nan 0.000 0.276 141 P C 1.002 178.305 177.300 0.005 0.000 1.253 141 P CA -0.124 62.991 63.100 0.026 0.000 0.766 141 P CB 0.990 32.690 31.700 0.000 0.000 0.845 142 V N 3.608 123.533 119.914 0.019 0.000 2.407 142 V HA -0.203 3.925 4.120 0.013 0.000 0.248 142 V C 1.591 177.651 176.094 -0.057 0.000 1.055 142 V CA 2.061 64.343 62.300 -0.031 0.000 1.049 142 V CB -0.636 31.147 31.823 -0.066 0.000 0.662 142 V HN 0.472 nan 8.190 nan 0.000 0.455 143 D N -0.649 119.734 120.400 -0.029 0.000 2.269 143 D HA -0.080 4.568 4.640 0.013 0.000 0.208 143 D C 2.089 178.346 176.300 -0.072 0.000 0.963 143 D CA 1.342 55.324 54.000 -0.029 0.000 0.864 143 D CB 0.259 41.057 40.800 -0.004 0.000 0.936 143 D HN 0.465 nan 8.370 nan 0.000 0.505 144 V N 1.373 121.243 119.914 -0.072 0.000 2.302 144 V HA -0.174 3.954 4.120 0.013 0.000 0.243 144 V C 2.523 178.539 176.094 -0.130 0.000 1.036 144 V CA 0.986 63.234 62.300 -0.087 0.000 1.020 144 V CB -0.242 31.546 31.823 -0.058 0.000 0.657 144 V HN 0.147 nan 8.190 nan 0.000 0.453 145 M N -0.355 119.181 119.600 -0.107 0.000 2.159 145 M HA -0.111 4.377 4.480 0.013 0.000 0.263 145 M C 2.393 178.584 176.300 -0.181 0.000 1.063 145 M CA 1.480 56.719 55.300 -0.103 0.000 1.110 145 M CB -1.178 31.391 32.600 -0.051 0.000 1.374 145 M HN 0.355 nan 8.290 nan 0.000 0.411 146 V N 0.425 120.180 119.914 -0.265 0.000 2.343 146 V HA -0.291 3.837 4.120 0.013 0.000 0.247 146 V C 2.348 178.037 176.094 -0.675 0.000 1.051 146 V CA 2.243 64.298 62.300 -0.410 0.000 1.036 146 V CB -0.445 31.125 31.823 -0.421 0.000 0.654 146 V HN 0.583 nan 8.190 nan 0.000 0.451 147 Q N -1.149 118.148 119.800 -0.838 0.000 2.084 147 Q HA -0.190 4.158 4.340 0.013 0.000 0.202 147 Q C 2.191 178.025 176.000 -0.276 0.000 0.978 147 Q CA 1.826 57.193 55.803 -0.727 0.000 0.844 147 Q CB -0.074 28.429 28.738 -0.392 0.000 0.898 147 Q HN 0.546 nan 8.270 nan 0.000 0.426 148 L N 0.434 121.497 121.223 -0.266 0.000 2.017 148 L HA -0.184 4.164 4.340 0.013 0.000 0.208 148 L C 2.292 178.942 176.870 -0.367 0.000 1.073 148 L CA 1.326 55.974 54.840 -0.321 0.000 0.745 148 L CB -1.321 40.664 42.059 -0.123 0.000 0.894 148 L HN 0.342 nan 8.230 nan 0.000 0.432 149 L N -1.084 120.044 121.223 -0.159 0.000 2.046 149 L HA -0.234 4.114 4.340 0.013 0.000 0.208 149 L C 2.420 179.250 176.870 -0.067 0.000 1.077 149 L CA 1.479 56.274 54.840 -0.074 0.000 0.747 149 L CB -0.907 41.124 42.059 -0.046 0.000 0.896 149 L HN 0.269 nan 8.230 nan 0.000 0.432 150 F N 0.668 120.470 119.950 -0.247 0.000 2.120 150 F HA -0.248 4.290 4.527 0.018 0.000 0.300 150 F C 2.281 178.008 175.800 -0.122 0.000 1.095 150 F CA 2.198 60.112 58.000 -0.144 0.000 1.249 150 F CB -0.373 38.562 39.000 -0.109 0.000 0.995 150 F HN 0.254 nan 8.300 nan 0.000 0.480 151 E N -1.182 118.774 120.200 -0.406 0.000 2.072 151 E HA -0.189 4.169 4.350 0.013 0.000 0.190 151 E C 2.086 178.464 176.600 -0.369 0.000 0.982 151 E CA 1.290 57.386 56.400 -0.508 0.000 0.803 151 E CB -0.234 29.188 29.700 -0.463 0.000 0.755 151 E HN 0.525 nan 8.360 nan 0.000 0.453 152 H N -0.758 118.223 119.070 -0.149 0.000 2.482 152 H HA 0.044 4.609 4.556 0.015 0.000 0.286 152 H C 2.337 177.586 175.328 -0.131 0.000 1.017 152 H CA 1.387 57.358 56.048 -0.128 0.000 1.322 152 H CB -0.030 29.669 29.762 -0.106 0.000 1.426 152 H HN 0.152 nan 8.280 nan 0.000 0.546 153 S N -0.680 114.996 115.700 -0.039 0.000 2.458 153 S HA 0.116 4.594 4.470 0.013 0.000 0.223 153 S C 1.947 176.502 174.600 -0.075 0.000 1.019 153 S CA 0.692 58.864 58.200 -0.047 0.000 0.937 153 S CB 0.017 63.203 63.200 -0.023 0.000 0.788 153 S HN 0.534 nan 8.310 nan 0.000 0.511 154 G N 1.202 109.911 108.800 -0.151 0.000 2.168 154 G HA2 -0.281 3.687 3.960 0.013 0.000 0.263 154 G HA3 -0.281 3.687 3.960 0.013 0.000 0.263 154 G C 0.267 175.114 174.900 -0.088 0.000 0.977 154 G CA 0.372 45.377 45.100 -0.158 0.000 0.659 154 G HN 1.617 nan 8.290 nan 0.000 0.533 155 V N -1.806 118.097 119.914 -0.018 0.000 2.924 155 V HA 0.646 4.774 4.120 0.013 0.000 0.305 155 V C -1.074 175.145 176.094 0.208 0.000 1.073 155 V CA -1.866 60.489 62.300 0.091 0.000 1.098 155 V CB 0.584 32.471 31.823 0.107 0.000 1.000 155 V HN 0.098 nan 8.190 nan 0.000 0.484 156 P HA 0.151 nan 4.420 nan 0.000 0.268 156 P C 0.524 178.013 177.300 0.315 0.000 1.208 156 P CA -0.228 63.017 63.100 0.242 0.000 0.777 156 P CB 0.334 32.127 31.700 0.155 0.000 0.875 157 K N 2.186 122.758 120.400 0.287 0.000 2.211 157 K HA -0.149 4.179 4.320 0.013 0.000 0.203 157 K C 0.974 177.560 176.600 -0.024 0.000 1.050 157 K CA 1.416 57.708 56.287 0.009 0.000 0.945 157 K CB -0.565 31.869 32.500 -0.109 0.000 0.732 157 K HN 0.346 nan 8.250 nan 0.000 0.451 158 N N 0.970 119.709 118.700 0.066 0.000 2.449 158 N HA -0.063 4.685 4.740 0.013 0.000 0.191 158 N C 0.294 175.932 175.510 0.212 0.000 1.161 158 N CA 0.359 53.470 53.050 0.103 0.000 0.863 158 N CB 0.343 38.891 38.487 0.102 0.000 0.980 158 N HN 0.132 nan 8.380 nan 0.000 0.458 159 K N 0.378 120.883 120.400 0.175 0.000 2.438 159 K HA 0.339 4.667 4.320 0.013 0.000 0.205 159 K C -0.277 176.240 176.600 -0.138 0.000 1.033 159 K CA -0.199 56.204 56.287 0.193 0.000 1.089 159 K CB 1.235 33.847 32.500 0.187 0.000 0.857 159 K HN 0.278 nan 8.250 nan 0.000 0.522 160 I N 1.194 121.681 120.570 -0.138 0.000 2.610 160 I HA 0.392 4.570 4.170 0.013 0.000 0.289 160 I C -1.575 174.477 176.117 -0.109 0.000 1.163 160 I CA -1.027 60.137 61.300 -0.227 0.000 1.044 160 I CB 1.404 39.386 38.000 -0.030 0.000 1.251 160 I HN -0.007 nan 8.210 nan 0.000 0.424 161 I N 3.708 124.156 120.570 -0.203 0.000 3.095 161 I HA 0.905 5.083 4.170 0.013 0.000 0.310 161 I C -0.536 175.541 176.117 -0.066 0.000 1.196 161 I CA -0.902 60.374 61.300 -0.040 0.000 0.985 161 I CB 2.129 40.119 38.000 -0.016 0.000 1.250 161 I HN 0.553 nan 8.210 nan 0.000 0.446 162 G N 2.486 111.284 108.800 -0.002 0.000 2.420 162 G HA2 0.569 4.537 3.960 0.013 0.000 0.331 162 G HA3 0.569 4.537 3.960 0.013 0.000 0.331 162 G C -1.152 173.720 174.900 -0.046 0.000 1.168 162 G CA -0.801 44.272 45.100 -0.046 0.000 0.936 162 G HN 0.642 nan 8.290 nan 0.000 0.479 163 L N 2.016 123.190 121.223 -0.081 0.000 2.490 163 L HA 0.548 4.896 4.340 0.013 0.000 0.274 163 L C 0.978 177.752 176.870 -0.160 0.000 1.201 163 L CA 1.808 56.585 54.840 -0.105 0.000 0.869 163 L CB 0.952 42.932 42.059 -0.132 0.000 1.123 163 L HN 0.756 nan 8.230 nan 0.000 0.484 164 G N 2.442 111.171 108.800 -0.118 0.000 4.170 164 G HA2 0.069 4.037 3.960 0.013 0.000 0.143 164 G HA3 0.069 4.037 3.960 0.013 0.000 0.143 164 G C 0.849 175.742 174.900 -0.011 0.000 1.261 164 G CA 0.256 45.287 45.100 -0.115 0.000 1.043 164 G HN 0.882 nan 8.290 nan 0.000 0.382 165 G N 1.027 109.826 108.800 -0.002 0.000 2.432 165 G HA2 0.006 3.974 3.960 0.013 0.000 0.219 165 G HA3 0.006 3.974 3.960 0.013 0.000 0.219 165 G C 1.752 176.650 174.900 -0.004 0.000 1.135 165 G CA 1.908 47.008 45.100 -0.001 0.000 0.767 165 G HN 0.506 nan 8.290 nan 0.000 0.550 166 V N 0.729 120.639 119.914 -0.006 0.000 2.287 166 V HA -0.179 3.949 4.120 0.013 0.000 0.248 166 V C 2.663 178.748 176.094 -0.014 0.000 1.053 166 V CA 1.823 64.119 62.300 -0.006 0.000 1.027 166 V CB -0.527 31.296 31.823 -0.001 0.000 0.646 166 V HN 0.385 nan 8.190 nan 0.000 0.447 167 L N 0.271 121.482 121.223 -0.020 0.000 2.005 167 L HA -0.120 4.228 4.340 0.013 0.000 0.207 167 L C 2.185 179.058 176.870 0.004 0.000 1.072 167 L CA 2.076 56.905 54.840 -0.017 0.000 0.744 167 L CB -0.979 41.063 42.059 -0.028 0.000 0.895 167 L HN 0.286 nan 8.230 nan 0.000 0.433 168 D N -0.631 119.792 120.400 0.039 0.000 2.123 168 D HA -0.198 4.450 4.640 0.013 0.000 0.196 168 D C 2.123 178.419 176.300 -0.006 0.000 0.992 168 D CA 2.162 56.185 54.000 0.038 0.000 0.833 168 D CB -0.381 40.453 40.800 0.056 0.000 0.954 168 D HN 0.594 nan 8.370 nan 0.000 0.455 169 T N -0.909 113.636 114.554 -0.014 0.000 2.915 169 T HA -0.124 4.234 4.350 0.013 0.000 0.269 169 T C 2.082 176.768 174.700 -0.023 0.000 1.071 169 T CA 1.595 63.683 62.100 -0.020 0.000 1.132 169 T CB -0.330 68.530 68.868 -0.014 0.000 0.878 169 T HN 0.125 nan 8.240 nan 0.000 0.479 170 S N 1.702 117.383 115.700 -0.032 0.000 2.382 170 S HA -0.116 4.362 4.470 0.013 0.000 0.228 170 S C 2.199 176.742 174.600 -0.095 0.000 1.027 170 S CA 0.633 58.804 58.200 -0.048 0.000 0.991 170 S CB -0.421 62.743 63.200 -0.060 0.000 0.823 170 S HN 0.418 nan 8.310 nan 0.000 0.469 171 R N 0.864 121.284 120.500 -0.132 0.000 2.073 171 R HA 0.187 4.535 4.340 0.013 0.000 0.234 171 R C 2.375 178.515 176.300 -0.268 0.000 1.134 171 R CA 1.333 57.257 56.100 -0.293 0.000 0.952 171 R CB -1.113 29.122 30.300 -0.107 0.000 0.850 171 R HN 0.475 nan 8.270 nan 0.000 0.433 172 L N 1.084 122.284 121.223 -0.038 0.000 2.027 172 L HA -0.093 4.255 4.340 0.013 0.000 0.206 172 L C 1.504 178.404 176.870 0.050 0.000 1.074 172 L CA 1.865 56.751 54.840 0.075 0.000 0.745 172 L CB -0.400 41.685 42.059 0.044 0.000 0.898 172 L HN 0.009 nan 8.230 nan 0.000 0.433 173 K N -1.393 119.012 120.400 0.008 0.000 2.020 173 K HA -0.284 4.044 4.320 0.013 0.000 0.212 173 K C 2.166 178.755 176.600 -0.019 0.000 1.050 173 K CA 2.336 58.624 56.287 0.001 0.000 0.929 173 K CB -0.667 31.836 32.500 0.006 0.000 0.714 173 K HN 0.375 nan 8.250 nan 0.000 0.443 174 Y N 0.428 120.632 120.300 -0.159 0.000 2.133 174 Y HA -0.263 4.294 4.550 0.012 0.000 0.287 174 Y C 1.939 177.781 175.900 -0.096 0.000 1.134 174 Y CA 1.491 59.482 58.100 -0.180 0.000 1.133 174 Y CB -0.448 37.831 38.460 -0.301 0.000 0.987 174 Y HN 0.094 nan 8.280 nan 0.000 0.502 175 Y N -0.493 119.825 120.300 0.029 0.000 2.224 175 Y HA -0.269 4.289 4.550 0.015 0.000 0.289 175 Y C 2.492 178.334 175.900 -0.096 0.000 1.146 175 Y CA 1.167 59.246 58.100 -0.035 0.000 1.182 175 Y CB -0.341 38.157 38.460 0.064 0.000 0.983 175 Y HN 0.114 nan 8.280 nan 0.000 0.524 176 I N -0.206 120.408 120.570 0.073 0.000 2.315 176 I HA -0.298 3.880 4.170 0.013 0.000 0.248 176 I C 2.585 178.639 176.117 -0.105 0.000 1.117 176 I CA 1.534 62.830 61.300 -0.008 0.000 1.404 176 I CB -0.520 37.480 38.000 -0.001 0.000 1.071 176 I HN 0.273 nan 8.210 nan 0.000 0.419 177 S N 0.395 115.999 115.700 -0.161 0.000 2.399 177 S HA -0.211 4.267 4.470 0.013 0.000 0.231 177 S C 1.942 176.413 174.600 -0.214 0.000 1.022 177 S CA 0.851 58.932 58.200 -0.198 0.000 0.983 177 S CB -0.277 62.798 63.200 -0.209 0.000 0.803 177 S HN 0.385 nan 8.310 nan 0.000 0.480 178 Q N 1.237 120.870 119.800 -0.279 0.000 2.172 178 Q HA 0.151 4.499 4.340 0.013 0.000 0.200 178 Q C 2.116 178.055 176.000 -0.102 0.000 0.964 178 Q CA 1.398 57.069 55.803 -0.220 0.000 0.855 178 Q CB -0.500 28.079 28.738 -0.265 0.000 0.918 178 Q HN 0.605 nan 8.270 nan 0.000 0.444 179 K N 0.872 121.227 120.400 -0.076 0.000 2.062 179 K HA 0.001 4.329 4.320 0.013 0.000 0.205 179 K C 1.777 178.353 176.600 -0.040 0.000 1.051 179 K CA 0.944 57.207 56.287 -0.041 0.000 0.941 179 K CB -0.187 32.299 32.500 -0.024 0.000 0.719 179 K HN 0.153 nan 8.250 nan 0.000 0.440 180 L N 0.644 121.823 121.223 -0.073 0.000 2.558 180 L HA 0.095 4.443 4.340 0.013 0.000 0.225 180 L C -0.221 176.624 176.870 -0.042 0.000 1.128 180 L CA -0.016 54.785 54.840 -0.065 0.000 0.868 180 L CB -0.385 41.562 42.059 -0.186 0.000 1.006 180 L HN 0.275 nan 8.230 nan 0.000 0.454 181 N N 0.607 119.274 118.700 -0.056 0.000 2.738 181 N HA -0.131 4.617 4.740 0.013 0.000 0.249 181 N C -0.412 175.077 175.510 -0.035 0.000 1.047 181 N CA 0.991 54.017 53.050 -0.040 0.000 0.707 181 N CB -1.551 36.930 38.487 -0.010 0.000 0.937 181 N HN 0.326 nan 8.380 nan 0.000 0.545 182 V N -3.940 115.935 119.914 -0.064 0.000 3.113 182 V HA 0.559 4.687 4.120 0.013 0.000 0.316 182 V C 1.137 177.199 176.094 -0.053 0.000 1.125 182 V CA -1.283 60.987 62.300 -0.049 0.000 1.026 182 V CB 2.056 33.840 31.823 -0.064 0.000 1.080 182 V HN 0.303 nan 8.190 nan 0.000 0.444 183 C N 3.952 123.236 119.300 -0.027 0.000 2.523 183 C HA 0.258 4.726 4.460 0.013 0.000 0.406 183 C C -0.369 174.608 174.990 -0.022 0.000 1.449 183 C CA 0.010 59.021 59.018 -0.013 0.000 1.588 183 C CB 0.148 27.889 27.740 0.002 0.000 2.514 183 C HN 0.915 nan 8.230 nan 0.000 0.606 184 P HA -0.163 nan 4.420 nan 0.000 0.216 184 P C 1.684 178.992 177.300 0.013 0.000 1.157 184 P CA 1.643 64.751 63.100 0.013 0.000 0.880 184 P CB -0.113 31.677 31.700 0.151 0.000 0.791 185 R N -0.532 119.981 120.500 0.022 0.000 2.293 185 R HA -0.117 4.231 4.340 0.013 0.000 0.219 185 R C 1.020 177.323 176.300 0.005 0.000 1.091 185 R CA 0.988 57.097 56.100 0.014 0.000 1.004 185 R CB -0.488 29.822 30.300 0.016 0.000 0.865 185 R HN 0.145 nan 8.270 nan 0.000 0.469 186 D N -0.265 120.132 120.400 -0.005 0.000 2.371 186 D HA -0.027 4.621 4.640 0.013 0.000 0.221 186 D C -0.033 176.251 176.300 -0.026 0.000 0.986 186 D CA 0.518 54.512 54.000 -0.010 0.000 0.899 186 D CB 0.290 41.083 40.800 -0.011 0.000 0.902 186 D HN -0.041 nan 8.370 nan 0.000 0.530 187 V N 1.200 121.092 119.914 -0.036 0.000 2.465 187 V HA 0.200 4.328 4.120 0.013 0.000 0.279 187 V C 0.254 176.346 176.094 -0.004 0.000 1.045 187 V CA -0.673 61.602 62.300 -0.041 0.000 0.938 187 V CB 1.392 33.181 31.823 -0.057 0.000 0.986 187 V HN -0.057 nan 8.190 nan 0.000 0.467 188 N N 2.058 120.767 118.700 0.014 0.000 2.319 188 N HA 0.830 5.578 4.740 0.013 0.000 0.305 188 N C -0.808 174.736 175.510 0.057 0.000 1.103 188 N CA -0.293 52.779 53.050 0.036 0.000 0.815 188 N CB 1.824 40.340 38.487 0.048 0.000 1.288 188 N HN 0.903 nan 8.380 nan 0.000 0.493 189 A N 1.995 124.848 122.820 0.055 0.000 2.612 189 A HA 0.621 4.949 4.320 0.013 0.000 0.293 189 A C -1.983 175.620 177.584 0.033 0.000 1.075 189 A CA -0.491 51.584 52.037 0.063 0.000 0.680 189 A CB 1.069 20.097 19.000 0.046 0.000 1.279 189 A HN 0.537 nan 8.150 nan 0.000 0.411 190 L N 1.518 122.750 121.223 0.016 0.000 2.376 190 L HA 0.622 4.970 4.340 0.013 0.000 0.275 190 L C -0.959 175.863 176.870 -0.081 0.000 0.987 190 L CA 0.024 54.834 54.840 -0.050 0.000 0.828 190 L CB 1.694 43.667 42.059 -0.143 0.000 1.249 190 L HN 0.619 nan 8.230 nan 0.000 0.409 191 I N 4.479 125.000 120.570 -0.082 0.000 2.436 191 I HA 0.631 4.809 4.170 0.013 0.000 0.289 191 I C -0.216 175.836 176.117 -0.108 0.000 1.010 191 I CA -0.795 60.439 61.300 -0.110 0.000 1.098 191 I CB 1.912 39.848 38.000 -0.107 0.000 1.266 191 I HN 0.375 nan 8.210 nan 0.000 0.434 192 V N 2.249 122.074 119.914 -0.147 0.000 3.119 192 V HA 1.007 5.135 4.120 0.013 0.000 0.311 192 V C 0.521 176.371 176.094 -0.408 0.000 1.259 192 V CA 0.329 62.518 62.300 -0.186 0.000 1.067 192 V CB 1.041 32.814 31.823 -0.083 0.000 1.123 192 V HN 0.953 nan 8.190 nan 0.000 0.463 193 G N 0.115 108.464 108.800 -0.752 0.000 5.353 193 G HA2 0.204 4.172 3.960 0.013 0.000 0.283 193 G HA3 0.204 4.172 3.960 0.013 0.000 0.283 193 G C 0.406 174.924 174.900 -0.638 0.000 1.457 193 G CA 0.606 44.924 45.100 -1.303 0.000 0.951 193 G HN 2.581 nan 8.290 nan 0.000 0.731 194 A N -0.936 121.650 122.820 -0.390 0.000 2.587 194 A HA 0.703 5.031 4.320 0.013 0.000 0.293 194 A C -0.655 176.866 177.584 -0.104 0.000 1.087 194 A CA 0.560 52.476 52.037 -0.202 0.000 0.692 194 A CB 1.228 20.117 19.000 -0.185 0.000 1.291 194 A HN 1.714 nan 8.150 nan 0.000 0.407 195 H N -0.015 118.983 119.070 -0.120 0.000 2.732 195 H HA 0.528 5.092 4.556 0.014 0.000 0.351 195 H C 0.753 176.034 175.328 -0.079 0.000 1.090 195 H CA 1.640 57.636 56.048 -0.087 0.000 1.431 195 H CB 0.742 30.469 29.762 -0.059 0.000 1.447 195 H HN 1.965 nan 8.280 nan 0.000 0.582 196 G N 3.403 111.797 108.800 -0.676 0.000 2.422 196 G HA2 -0.243 3.725 3.960 0.013 0.000 0.607 196 G HA3 -0.243 3.725 3.960 0.013 0.000 0.607 196 G C 0.336 175.083 174.900 -0.255 0.000 1.270 196 G CA -0.183 44.664 45.100 -0.423 0.000 0.992 196 G HN 0.614 nan 8.290 nan 0.000 0.499 197 N N -0.267 118.332 118.700 -0.168 0.000 2.443 197 N HA -0.046 4.702 4.740 0.013 0.000 0.184 197 N C 1.680 177.126 175.510 -0.107 0.000 1.037 197 N CA 1.216 54.197 53.050 -0.115 0.000 0.896 197 N CB -0.071 38.369 38.487 -0.078 0.000 0.959 197 N HN 0.387 nan 8.380 nan 0.000 0.442 198 K N 0.519 120.845 120.400 -0.125 0.000 2.410 198 K HA 0.186 4.514 4.320 0.013 0.000 0.200 198 K C 0.279 176.786 176.600 -0.155 0.000 1.023 198 K CA -0.201 56.013 56.287 -0.122 0.000 1.149 198 K CB -0.201 32.227 32.500 -0.120 0.000 0.859 198 K HN 0.362 nan 8.250 nan 0.000 0.514 199 M N -0.514 118.986 119.600 -0.166 0.000 2.251 199 M HA 0.050 4.538 4.480 0.013 0.000 0.343 199 M C -0.266 175.930 176.300 -0.173 0.000 1.245 199 M CA 0.173 55.364 55.300 -0.182 0.000 1.061 199 M CB 0.429 32.931 32.600 -0.164 0.000 1.723 199 M HN -0.316 nan 8.290 nan 0.000 0.449 200 V N 5.471 125.268 119.914 -0.195 0.000 2.334 200 V HA 0.254 4.382 4.120 0.013 0.000 0.267 200 V C -0.119 175.880 176.094 -0.158 0.000 1.040 200 V CA -0.523 61.686 62.300 -0.153 0.000 0.866 200 V CB 0.421 32.163 31.823 -0.136 0.000 1.019 200 V HN 0.692 nan 8.190 nan 0.000 0.468 201 L N 6.548 127.646 121.223 -0.209 0.000 2.261 201 L HA 0.392 4.740 4.340 0.013 0.000 0.289 201 L C 0.017 176.756 176.870 -0.218 0.000 1.059 201 L CA 0.349 54.974 54.840 -0.358 0.000 0.816 201 L CB 0.926 42.515 42.059 -0.784 0.000 1.191 201 L HN 0.491 nan 8.230 nan 0.000 0.431 202 L N 4.712 125.889 121.223 -0.076 0.000 2.315 202 L HA 0.244 4.592 4.340 0.013 0.000 0.278 202 L C 1.560 178.580 176.870 0.250 0.000 1.088 202 L CA -0.308 54.615 54.840 0.138 0.000 0.899 202 L CB 0.504 42.671 42.059 0.180 0.000 1.277 202 L HN 0.660 nan 8.230 nan 0.000 0.431 203 K N 2.430 123.038 120.400 0.346 0.000 2.113 203 K HA -0.221 4.107 4.320 0.013 0.000 0.208 203 K C 2.028 178.781 176.600 0.255 0.000 1.047 203 K CA 1.567 58.114 56.287 0.433 0.000 0.928 203 K CB 0.094 32.828 32.500 0.390 0.000 0.716 203 K HN 0.458 nan 8.250 nan 0.000 0.446 204 R N -0.808 119.816 120.500 0.208 0.000 2.237 204 R HA -0.112 4.236 4.340 0.013 0.000 0.219 204 R C 0.589 176.867 176.300 -0.036 0.000 1.080 204 R CA 1.190 57.323 56.100 0.054 0.000 0.995 204 R CB 0.049 30.335 30.300 -0.022 0.000 0.875 204 R HN 0.279 nan 8.270 nan 0.000 0.462 205 Y N -0.216 120.139 120.300 0.092 0.000 2.658 205 Y HA 0.319 4.878 4.550 0.015 0.000 0.276 205 Y C -0.253 175.691 175.900 0.072 0.000 1.167 205 Y CA -0.468 57.677 58.100 0.075 0.000 1.230 205 Y CB 0.598 39.098 38.460 0.067 0.000 1.144 205 Y HN -0.082 nan 8.280 nan 0.000 0.529 206 I N 1.452 122.141 120.570 0.198 0.000 2.331 206 I HA 0.267 4.445 4.170 0.013 0.000 0.292 206 I C 0.177 176.357 176.117 0.104 0.000 0.998 206 I CA -0.320 61.069 61.300 0.148 0.000 1.267 206 I CB 1.111 39.210 38.000 0.165 0.000 1.386 206 I HN 0.080 nan 8.210 nan 0.000 0.476 207 T N 2.023 116.623 114.554 0.077 0.000 2.901 207 T HA 0.633 4.991 4.350 0.013 0.000 0.293 207 T C 0.085 174.786 174.700 0.002 0.000 1.084 207 T CA -0.621 61.518 62.100 0.065 0.000 1.008 207 T CB 2.490 71.404 68.868 0.078 0.000 1.170 207 T HN 0.216 nan 8.240 nan 0.000 0.509 208 V N -0.191 119.715 119.914 -0.014 0.000 3.294 208 V HA 0.240 4.368 4.120 0.013 0.000 0.255 208 V C -1.612 174.488 176.094 0.009 0.000 1.528 208 V CA -0.392 61.822 62.300 -0.143 0.000 1.086 208 V CB -0.599 30.851 31.823 -0.621 0.000 0.906 208 V HN 0.665 nan 8.190 nan 0.000 0.433 209 P HA -0.047 nan 4.420 nan 0.000 0.314 209 P C 0.859 178.299 177.300 0.233 0.000 1.376 209 P CA 0.551 63.732 63.100 0.135 0.000 0.821 209 P CB 0.061 31.806 31.700 0.074 0.000 1.691 210 Q N -1.043 118.842 119.800 0.143 0.000 1.953 210 Q HA -0.375 3.973 4.340 0.013 0.000 0.150 210 Q C 1.538 177.580 176.000 0.070 0.000 1.568 210 Q CA 2.724 58.580 55.803 0.088 0.000 1.370 210 Q CB -1.842 26.924 28.738 0.046 0.000 1.438 210 Q HN 0.597 nan 8.270 nan 0.000 0.795 211 E N -1.361 118.877 120.200 0.063 0.000 2.077 211 E HA -0.159 4.199 4.350 0.013 0.000 0.193 211 E C 1.644 178.133 176.600 -0.185 0.000 0.989 211 E CA 1.420 57.765 56.400 -0.091 0.000 0.800 211 E CB -0.301 29.288 29.700 -0.184 0.000 0.746 211 E HN 0.533 nan 8.360 nan 0.000 0.452 212 F N 0.842 120.791 119.950 -0.000 0.000 2.234 212 F HA -0.083 4.452 4.527 0.013 0.000 0.299 212 F C 2.206 178.001 175.800 -0.008 0.000 1.087 212 F CA 0.688 58.687 58.000 -0.002 0.000 1.340 212 F CB -0.346 38.655 39.000 0.001 0.000 1.031 212 F HN -0.037 nan 8.300 nan 0.000 0.500 213 I N 0.118 120.784 120.570 0.159 0.000 2.142 213 I HA -0.310 3.868 4.170 0.013 0.000 0.240 213 I C 2.040 178.173 176.117 0.027 0.000 1.078 213 I CA 1.188 62.532 61.300 0.073 0.000 1.343 213 I CB -0.561 37.470 38.000 0.052 0.000 1.046 213 I HN 0.098 nan 8.210 nan 0.000 0.405 214 N N 1.182 119.885 118.700 0.006 0.000 2.149 214 N HA -0.176 4.572 4.740 0.013 0.000 0.188 214 N C 1.276 176.767 175.510 -0.033 0.000 1.019 214 N CA 1.221 54.259 53.050 -0.020 0.000 0.857 214 N CB -0.659 37.808 38.487 -0.034 0.000 0.997 214 N HN 0.334 nan 8.380 nan 0.000 0.426 215 N N 1.315 119.983 118.700 -0.053 0.000 2.449 215 N HA 0.026 4.774 4.740 0.013 0.000 0.191 215 N C -0.288 175.212 175.510 -0.017 0.000 1.161 215 N CA 0.151 53.166 53.050 -0.059 0.000 0.863 215 N CB 0.139 38.548 38.487 -0.129 0.000 0.980 215 N HN 0.313 nan 8.380 nan 0.000 0.458 219 I N 1.744 122.361 120.570 0.078 0.000 2.842 219 I HA 0.282 4.460 4.170 0.013 0.000 0.297 219 I C -1.158 174.973 176.117 0.023 0.000 1.380 219 I CA -0.444 60.880 61.300 0.041 0.000 1.018 219 I CB 2.306 40.329 38.000 0.038 0.000 1.311 219 I HN 0.152 nan 8.210 nan 0.000 0.439 220 T N 0.870 115.422 114.554 -0.004 0.000 2.944 220 T HA 0.343 4.701 4.350 0.013 0.000 0.284 220 T C 0.592 175.266 174.700 -0.043 0.000 1.010 220 T CA -0.601 61.489 62.100 -0.017 0.000 1.025 220 T CB 1.545 70.401 68.868 -0.019 0.000 1.079 220 T HN 0.560 nan 8.240 nan 0.000 0.516 221 D N 0.475 120.846 120.400 -0.048 0.000 2.158 221 D HA -0.132 4.516 4.640 0.013 0.000 0.197 221 D C 1.773 178.009 176.300 -0.105 0.000 0.995 221 D CA 1.390 55.342 54.000 -0.081 0.000 0.846 221 D CB 0.117 40.882 40.800 -0.059 0.000 0.941 221 D HN 0.726 nan 8.370 nan 0.000 0.456 222 E N 0.593 120.750 120.200 -0.072 0.000 2.072 222 E HA -0.082 4.276 4.350 0.013 0.000 0.191 222 E C 0.736 177.288 176.600 -0.080 0.000 0.985 222 E CA 0.492 56.850 56.400 -0.069 0.000 0.801 222 E CB 0.171 29.845 29.700 -0.044 0.000 0.750 222 E HN 0.439 nan 8.360 nan 0.000 0.452 226 E N 1.475 121.457 120.200 -0.363 0.000 2.077 226 E HA -0.099 4.259 4.350 0.013 0.000 0.193 226 E C 2.146 178.708 176.600 -0.064 0.000 0.989 226 E CA 1.671 57.913 56.400 -0.264 0.000 0.800 226 E CB -0.372 29.236 29.700 -0.153 0.000 0.746 226 E HN 0.653 nan 8.360 nan 0.000 0.452 227 G N 1.228 109.994 108.800 -0.057 0.000 2.422 227 G HA2 -0.214 3.754 3.960 0.013 0.000 0.218 227 G HA3 -0.214 3.754 3.960 0.013 0.000 0.218 227 G C 1.771 176.672 174.900 0.002 0.000 1.146 227 G CA 0.524 45.611 45.100 -0.022 0.000 0.769 227 G HN 0.184 nan 8.290 nan 0.000 0.547 228 I N 0.003 120.585 120.570 0.018 0.000 2.179 228 I HA -0.146 4.032 4.170 0.013 0.000 0.242 228 I C 2.466 178.759 176.117 0.295 0.000 1.088 228 I CA 0.772 62.136 61.300 0.107 0.000 1.357 228 I CB -0.259 37.830 38.000 0.148 0.000 1.051 228 I HN 0.019 nan 8.210 nan 0.000 0.409 229 F N 1.300 121.274 119.950 0.040 0.000 2.091 229 F HA -0.293 4.243 4.527 0.015 0.000 0.299 229 F C 2.417 178.235 175.800 0.029 0.000 1.103 229 F CA 1.431 59.457 58.000 0.044 0.000 1.228 229 F CB -1.185 37.835 39.000 0.032 0.000 0.984 229 F HN 0.179 nan 8.300 nan 0.000 0.477 230 D N -0.662 119.865 120.400 0.212 0.000 2.117 230 D HA -0.131 4.517 4.640 0.013 0.000 0.198 230 D C 2.472 178.809 176.300 0.063 0.000 0.982 230 D CA 0.791 54.852 54.000 0.102 0.000 0.828 230 D CB -0.414 40.421 40.800 0.059 0.000 0.967 230 D HN 0.186 nan 8.370 nan 0.000 0.464 231 R N 0.298 120.819 120.500 0.034 0.000 2.091 231 R HA -0.113 4.235 4.340 0.013 0.000 0.238 231 R C 2.068 178.428 176.300 0.100 0.000 1.136 231 R CA 1.542 57.627 56.100 -0.025 0.000 0.959 231 R CB -0.231 29.918 30.300 -0.252 0.000 0.856 231 R HN 0.111 nan 8.270 nan 0.000 0.437 232 T N 0.416 115.088 114.554 0.196 0.000 2.665 232 T HA -0.139 4.219 4.350 0.013 0.000 0.268 232 T C 1.851 176.610 174.700 0.099 0.000 1.035 232 T CA 1.692 63.926 62.100 0.223 0.000 1.151 232 T CB -0.216 68.751 68.868 0.166 0.000 0.862 232 T HN 0.057 nan 8.240 nan 0.000 0.438 233 V N 2.181 122.125 119.914 0.050 0.000 2.343 233 V HA -0.155 3.973 4.120 0.013 0.000 0.247 233 V C 1.740 177.841 176.094 0.010 0.000 1.051 233 V CA 1.654 63.955 62.300 0.002 0.000 1.036 233 V CB -0.817 31.000 31.823 -0.011 0.000 0.654 233 V HN 0.568 nan 8.190 nan 0.000 0.451 234 N N -0.491 118.228 118.700 0.032 0.000 2.515 234 N HA -0.052 4.696 4.740 0.013 0.000 0.191 234 N C 1.460 176.999 175.510 0.049 0.000 1.182 234 N CA 0.568 53.637 53.050 0.031 0.000 0.879 234 N CB 0.047 38.548 38.487 0.024 0.000 0.984 234 N HN 0.379 nan 8.380 nan 0.000 0.453 235 T N 0.446 115.046 114.554 0.075 0.000 2.777 235 T HA -0.088 4.270 4.350 0.013 0.000 0.266 235 T C 2.164 176.910 174.700 0.076 0.000 1.040 235 T CA 1.188 63.353 62.100 0.108 0.000 1.141 235 T CB -0.138 68.835 68.868 0.175 0.000 0.868 235 T HN 0.366 nan 8.240 nan 0.000 0.444 236 A N 1.204 124.062 122.820 0.063 0.000 1.902 236 A HA 0.038 4.366 4.320 0.013 0.000 0.217 236 A C 2.295 179.916 177.584 0.061 0.000 1.181 236 A CA 1.057 53.133 52.037 0.064 0.000 0.623 236 A CB -0.880 18.162 19.000 0.070 0.000 0.818 236 A HN 0.469 nan 8.150 nan 0.000 0.443 237 L N -0.499 120.758 121.223 0.057 0.000 2.046 237 L HA -0.228 4.120 4.340 0.013 0.000 0.208 237 L C 2.627 179.524 176.870 0.046 0.000 1.077 237 L CA 2.346 57.221 54.840 0.058 0.000 0.747 237 L CB -0.434 41.660 42.059 0.058 0.000 0.896 237 L HN 0.707 nan 8.230 nan 0.000 0.432 238 E N 0.317 120.542 120.200 0.042 0.000 2.070 238 E HA -0.278 4.080 4.350 0.013 0.000 0.197 238 E C 2.155 178.774 176.600 0.031 0.000 1.004 238 E CA 1.954 58.374 56.400 0.034 0.000 0.805 238 E CB -0.145 29.577 29.700 0.036 0.000 0.744 238 E HN 0.578 nan 8.360 nan 0.000 0.451 239 I N 0.150 120.742 120.570 0.037 0.000 2.333 239 I HA -0.196 3.982 4.170 0.013 0.000 0.246 239 I C 2.414 178.549 176.117 0.029 0.000 1.106 239 I CA 0.374 61.690 61.300 0.027 0.000 1.411 239 I CB -0.105 37.907 38.000 0.020 0.000 1.082 239 I HN 0.047 nan 8.210 nan 0.000 0.420 240 V N 1.524 121.461 119.914 0.038 0.000 2.324 240 V HA -0.340 3.788 4.120 0.013 0.000 0.250 240 V C 2.306 178.405 176.094 0.008 0.000 1.060 240 V CA 2.500 64.819 62.300 0.031 0.000 1.042 240 V CB -0.951 30.898 31.823 0.043 0.000 0.650 240 V HN 0.517 nan 8.190 nan 0.000 0.450 241 N N 0.103 118.810 118.700 0.011 0.000 2.166 241 N HA -0.143 4.605 4.740 0.013 0.000 0.186 241 N C 1.586 177.094 175.510 -0.003 0.000 1.019 241 N CA 1.672 54.721 53.050 -0.000 0.000 0.856 241 N CB -0.257 38.235 38.487 0.010 0.000 0.993 241 N HN 0.491 nan 8.380 nan 0.000 0.426 242 L N -1.267 119.959 121.223 0.005 0.000 2.179 242 L HA 0.066 4.414 4.340 0.013 0.000 0.208 242 L C 1.658 178.532 176.870 0.007 0.000 1.096 242 L CA 0.588 55.431 54.840 0.005 0.000 0.779 242 L CB -0.058 42.005 42.059 0.008 0.000 0.922 242 L HN 0.285 nan 8.230 nan 0.000 0.443 243 L N -2.403 118.829 121.223 0.014 0.000 3.189 243 L HA 0.713 5.061 4.340 0.013 0.000 0.167 243 L C -0.583 176.309 176.870 0.037 0.000 1.284 243 L CA 0.533 55.391 54.840 0.029 0.000 0.916 243 L CB 0.499 42.583 42.059 0.042 0.000 1.792 243 L HN -0.070 nan 8.230 nan 0.000 0.559 244 A N -0.887 121.970 122.820 0.061 0.000 2.483 244 A HA 0.541 4.869 4.320 0.013 0.000 0.294 244 A C -1.097 176.545 177.584 0.097 0.000 1.077 244 A CA 0.191 52.269 52.037 0.068 0.000 0.633 244 A CB -0.061 18.990 19.000 0.085 0.000 1.318 244 A HN 0.278 nan 8.150 nan 0.000 0.455 245 S N 1.189 116.948 115.700 0.099 0.000 2.642 245 S HA 0.319 4.797 4.470 0.013 0.000 0.308 245 S C -2.110 172.596 174.600 0.177 0.000 1.255 245 S CA -0.240 58.031 58.200 0.118 0.000 1.057 245 S CB -0.323 62.940 63.200 0.105 0.000 0.785 245 S HN 0.408 nan 8.310 nan 0.000 0.500 246 P HA 0.126 nan 4.420 nan 0.000 0.267 246 P C -0.282 177.096 177.300 0.130 0.000 1.200 246 P CA 0.166 63.290 63.100 0.040 0.000 0.772 246 P CB 0.127 31.828 31.700 0.002 0.000 0.855 247 Y N -1.115 119.178 120.300 -0.011 0.000 2.498 247 Y HA 0.205 4.762 4.550 0.012 0.000 0.278 247 Y C 1.352 177.237 175.900 -0.024 0.000 1.148 247 Y CA -0.164 57.925 58.100 -0.017 0.000 1.126 247 Y CB -0.893 37.557 38.460 -0.017 0.000 1.320 247 Y HN -0.047 nan 8.280 nan 0.000 0.538 248 V N 1.824 121.571 119.914 -0.279 0.000 2.244 248 V HA -0.209 3.919 4.120 0.013 0.000 0.244 248 V C 2.801 178.838 176.094 -0.095 0.000 1.042 248 V CA 2.535 64.743 62.300 -0.153 0.000 1.006 248 V CB -1.195 30.482 31.823 -0.244 0.000 0.641 248 V HN 0.563 nan 8.190 nan 0.000 0.446 249 A N 0.393 123.137 122.820 -0.127 0.000 1.877 249 A HA -0.108 4.220 4.320 0.013 0.000 0.216 249 A C 0.570 178.122 177.584 -0.053 0.000 1.186 249 A CA 2.017 53.996 52.037 -0.095 0.000 0.620 249 A CB -1.917 17.011 19.000 -0.120 0.000 0.822 249 A HN 0.523 nan 8.150 nan 0.000 0.443 250 P HA -0.196 nan 4.420 nan 0.000 0.215 250 P C 1.844 179.142 177.300 -0.005 0.000 1.157 250 P CA 2.174 65.264 63.100 -0.016 0.000 0.874 250 P CB -0.148 31.558 31.700 0.011 0.000 0.790 251 A N -0.080 122.750 122.820 0.017 0.000 1.892 251 A HA -0.215 4.113 4.320 0.013 0.000 0.218 251 A C 2.351 179.939 177.584 0.007 0.000 1.188 251 A CA 2.517 54.567 52.037 0.022 0.000 0.631 251 A CB -1.724 17.303 19.000 0.045 0.000 0.822 251 A HN 0.202 nan 8.150 nan 0.000 0.447 252 A N -0.255 122.560 122.820 -0.008 0.000 1.908 252 A HA 0.093 4.421 4.320 0.013 0.000 0.218 252 A C 2.533 180.113 177.584 -0.007 0.000 1.181 252 A CA 2.408 54.437 52.037 -0.013 0.000 0.627 252 A CB -1.100 17.880 19.000 -0.033 0.000 0.818 252 A HN 1.162 nan 8.150 nan 0.000 0.445 253 A N -0.169 122.643 122.820 -0.013 0.000 1.902 253 A HA -0.095 4.233 4.320 0.013 0.000 0.217 253 A C 2.122 179.710 177.584 0.006 0.000 1.181 253 A CA 1.616 53.648 52.037 -0.009 0.000 0.623 253 A CB -0.622 18.365 19.000 -0.022 0.000 0.818 253 A HN 0.508 nan 8.150 nan 0.000 0.443 254 I N -0.093 120.480 120.570 0.006 0.000 2.252 254 I HA -0.203 3.975 4.170 0.013 0.000 0.245 254 I C 2.006 178.148 176.117 0.041 0.000 1.102 254 I CA 0.747 62.059 61.300 0.019 0.000 1.385 254 I CB -0.219 37.787 38.000 0.011 0.000 1.064 254 I HN 0.223 nan 8.210 nan 0.000 0.414 255 I N 0.646 121.236 120.570 0.034 0.000 2.394 255 I HA -0.240 3.938 4.170 0.013 0.000 0.251 255 I C 2.495 178.640 176.117 0.046 0.000 1.136 255 I CA 1.395 62.720 61.300 0.042 0.000 1.425 255 I CB -1.264 36.754 38.000 0.029 0.000 1.079 255 I HN 0.387 nan 8.210 nan 0.000 0.425 256 E N 0.968 121.189 120.200 0.035 0.000 2.058 256 E HA -0.240 4.118 4.350 0.013 0.000 0.194 256 E C 2.341 178.976 176.600 0.058 0.000 0.997 256 E CA 1.474 57.895 56.400 0.036 0.000 0.801 256 E CB 0.002 29.716 29.700 0.023 0.000 0.746 256 E HN 0.386 nan 8.360 nan 0.000 0.450 257 M N 0.219 119.863 119.600 0.074 0.000 2.099 257 M HA -0.113 4.375 4.480 0.013 0.000 0.262 257 M C 2.470 178.871 176.300 0.167 0.000 1.067 257 M CA 1.615 56.986 55.300 0.118 0.000 1.124 257 M CB -0.165 32.509 32.600 0.124 0.000 1.353 257 M HN 0.206 nan 8.290 nan 0.000 0.410 258 A N -0.031 122.885 122.820 0.160 0.000 1.902 258 A HA -0.208 4.120 4.320 0.013 0.000 0.217 258 A C 2.052 179.734 177.584 0.164 0.000 1.181 258 A CA 1.892 54.048 52.037 0.198 0.000 0.623 258 A CB -0.825 18.267 19.000 0.154 0.000 0.818 258 A HN 0.567 nan 8.150 nan 0.000 0.443 259 E N -0.378 119.883 120.200 0.101 0.000 2.110 259 E HA -0.178 4.180 4.350 0.013 0.000 0.193 259 E C 2.143 178.767 176.600 0.040 0.000 0.988 259 E CA 1.212 57.649 56.400 0.063 0.000 0.804 259 E CB -0.139 29.584 29.700 0.039 0.000 0.745 259 E HN 0.545 nan 8.360 nan 0.000 0.458 260 S N -0.817 114.912 115.700 0.049 0.000 2.382 260 S HA -0.191 4.287 4.470 0.013 0.000 0.228 260 S C 1.713 176.300 174.600 -0.022 0.000 1.027 260 S CA 1.191 59.401 58.200 0.016 0.000 0.991 260 S CB -0.381 62.839 63.200 0.033 0.000 0.823 260 S HN 0.522 nan 8.310 nan 0.000 0.469 261 Y N 1.681 121.891 120.300 -0.149 0.000 2.133 261 Y HA 0.040 4.581 4.550 -0.015 0.000 0.287 261 Y C 1.932 177.726 175.900 -0.177 0.000 1.134 261 Y CA 1.632 59.559 58.100 -0.289 0.000 1.133 261 Y CB -0.519 37.605 38.460 -0.559 0.000 0.987 261 Y HN 0.200 nan 8.280 nan 0.000 0.502 262 L N 0.144 121.299 121.223 -0.114 0.000 2.131 262 L HA -0.190 4.158 4.340 0.013 0.000 0.210 262 L C 1.781 178.550 176.870 -0.168 0.000 1.092 262 L CA 1.618 56.373 54.840 -0.142 0.000 0.759 262 L CB -0.325 41.758 42.059 0.041 0.000 0.903 262 L HN 0.195 nan 8.230 nan 0.000 0.435 263 K N -0.800 119.527 120.400 -0.122 0.000 2.373 263 K HA 0.017 4.345 4.320 0.013 0.000 0.202 263 K C -0.145 176.387 176.600 -0.113 0.000 1.025 263 K CA -0.047 56.183 56.287 -0.095 0.000 1.115 263 K CB 0.359 32.830 32.500 -0.049 0.000 0.858 263 K HN -0.005 nan 8.250 nan 0.000 0.525 264 D N 1.268 121.564 120.400 -0.172 0.000 2.697 264 D HA -0.195 4.453 4.640 0.013 0.000 0.235 264 D C 0.323 176.570 176.300 -0.088 0.000 1.167 264 D CA 0.375 54.281 54.000 -0.157 0.000 0.656 264 D CB -1.222 39.486 40.800 -0.153 0.000 1.025 264 D HN 0.332 nan 8.370 nan 0.000 0.419 265 I N 0.392 120.922 120.570 -0.066 0.000 2.617 265 I HA -0.108 4.070 4.170 0.013 0.000 0.256 265 I C 1.484 177.585 176.117 -0.026 0.000 1.167 265 I CA 0.626 61.904 61.300 -0.036 0.000 1.469 265 I CB -0.252 37.737 38.000 -0.019 0.000 1.098 265 I HN 0.190 nan 8.210 nan 0.000 0.436 266 K N 1.426 121.809 120.400 -0.028 0.000 3.117 266 K HA -0.172 4.156 4.320 0.013 0.000 0.269 266 K C -0.276 176.324 176.600 0.001 0.000 1.098 266 K CA 0.509 56.787 56.287 -0.014 0.000 0.785 266 K CB -1.674 30.816 32.500 -0.016 0.000 1.242 266 K HN 0.397 nan 8.250 nan 0.000 0.491 267 K N 0.803 121.207 120.400 0.007 0.000 2.355 267 K HA 0.181 4.509 4.320 0.013 0.000 0.270 267 K C 0.464 177.078 176.600 0.024 0.000 1.003 267 K CA -0.297 55.999 56.287 0.016 0.000 0.957 267 K CB 0.903 33.415 32.500 0.020 0.000 0.939 267 K HN -0.064 nan 8.250 nan 0.000 0.482 268 V N 5.050 124.979 119.914 0.025 0.000 2.408 268 V HA 0.213 4.341 4.120 0.013 0.000 0.267 268 V C -0.007 176.106 176.094 0.032 0.000 1.047 268 V CA -0.238 62.080 62.300 0.030 0.000 0.937 268 V CB -0.081 31.759 31.823 0.030 0.000 0.999 268 V HN 0.507 nan 8.190 nan 0.000 0.472 269 L N 5.166 126.411 121.223 0.037 0.000 2.431 269 L HA 0.561 4.909 4.340 0.013 0.000 0.266 269 L C -0.602 176.290 176.870 0.036 0.000 0.978 269 L CA -0.877 53.986 54.840 0.037 0.000 0.822 269 L CB 2.500 44.587 42.059 0.048 0.000 1.310 269 L HN 0.289 nan 8.230 nan 0.000 0.409 270 V N 1.902 121.831 119.914 0.025 0.000 2.408 270 V HA 0.342 4.470 4.120 0.013 0.000 0.267 270 V C -0.132 175.975 176.094 0.021 0.000 1.047 270 V CA -0.081 62.231 62.300 0.021 0.000 0.937 270 V CB 0.722 32.547 31.823 0.002 0.000 0.999 270 V HN 0.823 nan 8.190 nan 0.000 0.472 271 C N 2.737 122.056 119.300 0.031 0.000 3.236 271 C HA 0.576 5.044 4.460 0.013 0.000 0.312 271 C C 0.423 175.436 174.990 0.038 0.000 1.374 271 C CA -0.883 58.154 59.018 0.030 0.000 1.455 271 C CB 2.100 29.870 27.740 0.049 0.000 1.834 271 C HN 0.704 nan 8.230 nan 0.000 0.460 272 S N 0.778 116.507 115.700 0.049 0.000 2.465 272 S HA 0.600 5.078 4.470 0.013 0.000 0.279 272 S C -0.290 174.406 174.600 0.160 0.000 1.201 272 S CA 0.223 58.485 58.200 0.102 0.000 1.053 272 S CB 0.248 63.517 63.200 0.114 0.000 0.953 272 S HN 0.848 nan 8.310 nan 0.000 0.488 273 T N 3.869 118.439 114.554 0.025 0.000 2.883 273 T HA 0.481 4.839 4.350 0.013 0.000 0.296 273 T C -1.101 173.051 174.700 -0.914 0.000 1.117 273 T CA -0.736 61.200 62.100 -0.273 0.000 1.006 273 T CB 0.926 69.700 68.868 -0.156 0.000 1.191 273 T HN 0.569 nan 8.240 nan 0.000 0.508 274 L N 3.850 124.137 121.223 -1.561 0.000 2.433 274 L HA 0.453 4.801 4.340 0.013 0.000 0.275 274 L C -0.662 175.882 176.870 -0.543 0.000 1.128 274 L CA 0.193 54.182 54.840 -1.419 0.000 0.875 274 L CB -0.271 41.055 42.059 -1.222 0.000 1.171 274 L HN 0.528 nan 8.230 nan 0.000 0.463 275 L N 6.090 127.134 121.223 -0.299 0.000 2.331 275 L HA 0.282 4.630 4.340 0.013 0.000 0.278 275 L C 0.399 177.237 176.870 -0.053 0.000 1.106 275 L CA 0.012 54.808 54.840 -0.073 0.000 0.824 275 L CB 0.427 42.544 42.059 0.098 0.000 1.142 275 L HN 0.671 nan 8.230 nan 0.000 0.443 276 E N 2.442 122.615 120.200 -0.044 0.000 3.846 276 E HA 0.282 4.640 4.350 0.013 0.000 0.216 276 E C 0.752 177.335 176.600 -0.028 0.000 1.092 276 E CA 0.147 56.527 56.400 -0.032 0.000 1.370 276 E CB 1.004 30.674 29.700 -0.049 0.000 1.227 276 E HN 0.996 nan 8.360 nan 0.000 0.442 277 G N 0.998 109.791 108.800 -0.011 0.000 2.238 277 G HA2 -0.274 3.694 3.960 0.013 0.000 0.217 277 G HA3 -0.274 3.694 3.960 0.013 0.000 0.217 277 G C 0.310 175.163 174.900 -0.077 0.000 0.996 277 G CA -0.589 44.487 45.100 -0.039 0.000 0.632 277 G HN 0.302 nan 8.290 nan 0.000 0.503 278 Q N -0.484 119.261 119.800 -0.092 0.000 2.315 278 Q HA 0.480 4.828 4.340 0.013 0.000 0.289 278 Q C 0.715 176.632 176.000 -0.138 0.000 1.044 278 Q CA 0.514 56.170 55.803 -0.245 0.000 0.920 278 Q CB -0.082 28.477 28.738 -0.299 0.000 1.214 278 Q HN 0.671 nan 8.270 nan 0.000 0.392 279 Y N -0.001 120.160 120.300 -0.232 0.000 4.753 279 Y HA -0.294 4.262 4.550 0.011 0.000 0.232 279 Y C 1.192 176.937 175.900 -0.258 0.000 1.029 279 Y CA 1.155 59.058 58.100 -0.328 0.000 1.996 279 Y CB -1.941 36.068 38.460 -0.752 0.000 1.602 279 Y HN 0.991 nan 8.280 nan 0.000 0.621 280 G N -0.822 107.893 108.800 -0.142 0.000 2.137 280 G HA2 -0.275 3.693 3.960 0.013 0.000 0.237 280 G HA3 -0.275 3.693 3.960 0.013 0.000 0.237 280 G C -0.282 174.375 174.900 -0.405 0.000 1.002 280 G CA 0.226 45.171 45.100 -0.257 0.000 0.702 280 G HN 0.704 nan 8.290 nan 0.000 0.515 281 H N -0.475 118.623 119.070 0.047 0.000 2.690 281 H HA 0.778 5.341 4.556 0.012 0.000 0.368 281 H C -0.512 174.847 175.328 0.052 0.000 1.150 281 H CA -0.027 56.068 56.048 0.078 0.000 1.174 281 H CB 2.286 32.140 29.762 0.154 0.000 1.684 281 H HN 0.174 nan 8.280 nan 0.000 0.538 282 S N 1.811 117.617 115.700 0.175 0.000 2.579 282 S HA 0.294 4.772 4.470 0.013 0.000 0.272 282 S C -0.667 173.999 174.600 0.109 0.000 1.141 282 S CA -0.862 57.397 58.200 0.097 0.000 0.843 282 S CB 1.782 65.017 63.200 0.058 0.000 1.122 282 S HN 0.819 nan 8.310 nan 0.000 0.468 286 F N 3.856 123.792 119.950 -0.023 0.000 2.422 286 F HA 0.845 5.382 4.527 0.016 0.000 0.333 286 F C 0.848 176.625 175.800 -0.037 0.000 1.095 286 F CA -0.244 57.729 58.000 -0.044 0.000 1.038 286 F CB 1.944 40.897 39.000 -0.078 0.000 1.156 286 F HN 0.446 nan 8.300 nan 0.000 0.483 287 G N 0.632 109.495 108.800 0.104 0.000 2.696 287 G HA2 0.500 4.468 3.960 0.013 0.000 0.295 287 G HA3 0.500 4.468 3.960 0.013 0.000 0.295 287 G C -0.816 174.100 174.900 0.028 0.000 1.398 287 G CA -0.847 44.270 45.100 0.030 0.000 0.920 287 G HN 0.870 nan 8.290 nan 0.000 0.492 288 G N -0.376 108.380 108.800 -0.073 0.000 2.334 288 G HA2 0.486 4.454 3.960 0.013 0.000 0.261 288 G HA3 0.486 4.454 3.960 0.013 0.000 0.261 288 G C -0.068 174.849 174.900 0.030 0.000 1.257 288 G CA 0.709 45.784 45.100 -0.042 0.000 0.935 288 G HN 0.819 nan 8.290 nan 0.000 0.480 289 T N 3.671 118.273 114.554 0.081 0.000 2.942 289 T HA 0.558 4.916 4.350 0.013 0.000 0.327 289 T C -2.894 171.859 174.700 0.089 0.000 1.360 289 T CA -1.027 61.160 62.100 0.145 0.000 1.055 289 T CB 2.249 71.305 68.868 0.314 0.000 1.261 289 T HN 0.314 nan 8.240 nan 0.000 0.485 290 P HA 0.276 nan 4.420 nan 0.000 0.264 290 P C -0.720 176.611 177.300 0.051 0.000 1.183 290 P CA -0.157 62.972 63.100 0.048 0.000 0.763 290 P CB 0.370 32.090 31.700 0.033 0.000 0.807 291 L N 1.094 122.344 121.223 0.045 0.000 2.600 291 L HA 0.628 4.976 4.340 0.013 0.000 0.257 291 L C -1.665 175.230 176.870 0.043 0.000 1.048 291 L CA -1.299 53.566 54.840 0.042 0.000 0.869 291 L CB 1.908 43.996 42.059 0.048 0.000 1.482 291 L HN -0.023 nan 8.230 nan 0.000 0.408 292 V N 2.573 122.511 119.914 0.039 0.000 2.398 292 V HA 0.471 4.599 4.120 0.013 0.000 0.286 292 V C 0.147 176.267 176.094 0.043 0.000 1.026 292 V CA -0.226 62.094 62.300 0.034 0.000 0.868 292 V CB 1.440 33.275 31.823 0.020 0.000 0.982 292 V HN 0.493 nan 8.190 nan 0.000 0.443 293 I N 4.552 125.147 120.570 0.041 0.000 2.330 293 I HA 0.710 4.888 4.170 0.013 0.000 0.289 293 I C 0.720 176.829 176.117 -0.014 0.000 1.001 293 I CA 0.040 61.361 61.300 0.035 0.000 1.193 293 I CB 1.496 39.538 38.000 0.070 0.000 1.345 293 I HN 0.749 nan 8.210 nan 0.000 0.461 294 G N 2.987 111.760 108.800 -0.045 0.000 3.022 294 G HA2 0.455 4.423 3.960 0.013 0.000 0.284 294 G HA3 0.455 4.423 3.960 0.013 0.000 0.284 294 G C 0.699 175.480 174.900 -0.197 0.000 1.375 294 G CA -0.235 44.807 45.100 -0.096 0.000 0.902 294 G HN 0.603 nan 8.290 nan 0.000 0.538 295 G N -1.142 107.504 108.800 -0.256 0.000 2.509 295 G HA2 0.035 4.003 3.960 0.013 0.000 0.218 295 G HA3 0.035 4.003 3.960 0.013 0.000 0.218 295 G C 1.477 176.169 174.900 -0.346 0.000 1.124 295 G CA 2.072 46.903 45.100 -0.448 0.000 0.776 295 G HN 1.099 nan 8.290 nan 0.000 0.547 296 T N -2.960 111.524 114.554 -0.117 0.000 3.086 296 T HA 0.489 4.847 4.350 0.013 0.000 0.250 296 T C 1.267 176.054 174.700 0.144 0.000 1.074 296 T CA 0.869 62.984 62.100 0.025 0.000 0.988 296 T CB 0.410 69.291 68.868 0.023 0.000 0.988 296 T HN 1.309 nan 8.240 nan 0.000 0.530 297 G N 1.042 109.920 108.800 0.129 0.000 2.408 297 G HA2 -0.079 3.889 3.960 0.013 0.000 0.204 297 G HA3 -0.079 3.889 3.960 0.013 0.000 0.204 297 G C -0.765 174.199 174.900 0.106 0.000 1.186 297 G CA -0.524 44.628 45.100 0.088 0.000 1.139 297 G HN 0.611 nan 8.290 nan 0.000 0.563 298 V N 2.648 122.688 119.914 0.210 0.000 2.446 298 V HA 0.355 4.483 4.120 0.013 0.000 0.276 298 V C 0.804 176.943 176.094 0.075 0.000 1.030 298 V CA 0.518 62.901 62.300 0.137 0.000 1.033 298 V CB 0.563 32.459 31.823 0.121 0.000 0.993 298 V HN 0.597 nan 8.190 nan 0.000 0.477 302 V N 2.936 122.844 119.914 -0.009 0.000 2.384 302 V HA 0.503 4.631 4.120 0.013 0.000 0.287 302 V C -0.294 175.789 176.094 -0.018 0.000 1.020 302 V CA -0.453 61.842 62.300 -0.010 0.000 0.850 302 V CB 1.279 33.084 31.823 -0.030 0.000 0.987 302 V HN 0.574 nan 8.190 nan 0.000 0.436 303 I N 4.231 124.802 120.570 0.002 0.000 2.315 303 I HA 0.369 4.547 4.170 0.013 0.000 0.291 303 I C 0.347 176.448 176.117 -0.026 0.000 1.006 303 I CA -0.144 61.150 61.300 -0.010 0.000 1.265 303 I CB 1.297 39.305 38.000 0.013 0.000 1.387 303 I HN 0.667 nan 8.210 nan 0.000 0.475 304 E N 7.559 127.683 120.200 -0.128 0.000 2.146 304 E HA 0.388 4.746 4.350 0.013 0.000 0.282 304 E C -1.030 175.457 176.600 -0.188 0.000 0.989 304 E CA -0.674 55.528 56.400 -0.329 0.000 0.799 304 E CB 1.020 30.391 29.700 -0.549 0.000 1.088 304 E HN 0.531 nan 8.360 nan 0.000 0.397 305 L N 4.068 125.266 121.223 -0.041 0.000 2.397 305 L HA 0.112 4.460 4.340 0.013 0.000 0.271 305 L C 0.510 177.421 176.870 0.068 0.000 1.148 305 L CA -0.060 54.819 54.840 0.065 0.000 0.825 305 L CB 0.761 42.849 42.059 0.048 0.000 1.117 305 L HN 0.584 nan 8.230 nan 0.000 0.456 306 Q N 3.739 123.617 119.800 0.130 0.000 2.844 306 Q HA 0.303 4.651 4.340 0.013 0.000 0.235 306 Q C -0.706 175.400 176.000 0.176 0.000 1.336 306 Q CA -0.128 55.736 55.803 0.101 0.000 1.026 306 Q CB 0.196 28.980 28.738 0.075 0.000 1.513 306 Q HN 0.459 nan 8.270 nan 0.000 0.577 307 L N 1.695 123.023 121.223 0.175 0.000 2.452 307 L HA 0.133 4.481 4.340 0.013 0.000 0.267 307 L C 0.861 177.814 176.870 0.140 0.000 1.188 307 L CA -0.640 54.324 54.840 0.206 0.000 0.821 307 L CB 0.185 42.366 42.059 0.203 0.000 1.102 307 L HN 0.558 nan 8.230 nan 0.000 0.470 308 N N 1.367 120.150 118.700 0.138 0.000 2.322 308 N HA 0.162 4.910 4.740 0.013 0.000 0.270 308 N C 0.591 176.154 175.510 0.088 0.000 1.286 308 N CA 0.099 53.205 53.050 0.094 0.000 0.948 308 N CB 0.342 38.878 38.487 0.082 0.000 1.164 308 N HN 0.608 nan 8.380 nan 0.000 0.551 309 A N -0.594 122.267 122.820 0.068 0.000 1.873 309 A HA -0.204 4.124 4.320 0.013 0.000 0.215 309 A C 1.910 179.538 177.584 0.074 0.000 1.186 309 A CA 1.691 53.765 52.037 0.062 0.000 0.616 309 A CB -1.135 17.892 19.000 0.046 0.000 0.823 309 A HN 0.877 nan 8.150 nan 0.000 0.442 310 E N 0.236 120.481 120.200 0.074 0.000 2.110 310 E HA -0.246 4.112 4.350 0.013 0.000 0.193 310 E C 1.638 178.296 176.600 0.097 0.000 0.988 310 E CA 1.437 57.884 56.400 0.078 0.000 0.804 310 E CB -0.481 29.262 29.700 0.072 0.000 0.745 310 E HN 0.755 nan 8.360 nan 0.000 0.458 311 E N 1.357 121.627 120.200 0.116 0.000 2.072 311 E HA -0.109 4.249 4.350 0.013 0.000 0.191 311 E C 2.140 178.835 176.600 0.158 0.000 0.985 311 E CA 0.980 57.464 56.400 0.140 0.000 0.801 311 E CB -0.002 29.802 29.700 0.173 0.000 0.750 311 E HN 0.203 nan 8.360 nan 0.000 0.452 312 K N 0.129 120.617 120.400 0.146 0.000 2.103 312 K HA -0.153 4.175 4.320 0.013 0.000 0.207 312 K C 2.480 179.185 176.600 0.176 0.000 1.048 312 K CA 1.678 58.059 56.287 0.156 0.000 0.930 312 K CB -0.272 32.293 32.500 0.108 0.000 0.716 312 K HN 0.209 nan 8.250 nan 0.000 0.444 313 T N 0.003 114.636 114.554 0.131 0.000 2.904 313 T HA -0.048 4.310 4.350 0.013 0.000 0.267 313 T C 1.721 176.487 174.700 0.110 0.000 1.059 313 T CA 0.758 62.929 62.100 0.117 0.000 1.137 313 T CB 0.106 69.023 68.868 0.082 0.000 0.879 313 T HN -0.025 nan 8.240 nan 0.000 0.467 314 K N 0.330 120.790 120.400 0.099 0.000 2.147 314 K HA 0.031 4.359 4.320 0.013 0.000 0.205 314 K C 1.865 178.491 176.600 0.044 0.000 1.049 314 K CA 0.926 57.247 56.287 0.056 0.000 0.936 314 K CB -0.806 31.717 32.500 0.038 0.000 0.722 314 K HN 0.534 nan 8.250 nan 0.000 0.446 315 F N 2.604 122.531 119.950 -0.040 0.000 2.171 315 F HA -0.200 4.333 4.527 0.010 0.000 0.300 315 F C 1.660 177.418 175.800 -0.071 0.000 1.090 315 F CA 1.333 59.272 58.000 -0.102 0.000 1.293 315 F CB 0.163 39.072 39.000 -0.151 0.000 1.013 315 F HN 0.021 nan 8.300 nan 0.000 0.486 316 D N 0.350 120.936 120.400 0.309 0.000 2.117 316 D HA -0.171 4.477 4.640 0.013 0.000 0.198 316 D C 2.044 178.391 176.300 0.077 0.000 0.982 316 D CA 1.489 55.650 54.000 0.269 0.000 0.828 316 D CB -0.432 40.534 40.800 0.277 0.000 0.967 316 D HN 0.478 nan 8.370 nan 0.000 0.464 317 E N 0.872 121.095 120.200 0.037 0.000 2.110 317 E HA -0.113 4.245 4.350 0.013 0.000 0.193 317 E C 2.122 178.673 176.600 -0.082 0.000 0.988 317 E CA 0.938 57.329 56.400 -0.014 0.000 0.804 317 E CB -0.041 29.654 29.700 -0.009 0.000 0.745 317 E HN 0.185 nan 8.360 nan 0.000 0.458 318 A N 1.076 123.802 122.820 -0.156 0.000 1.858 318 A HA -0.161 4.167 4.320 0.013 0.000 0.216 318 A C 2.530 179.969 177.584 -0.242 0.000 1.190 318 A CA 1.330 53.221 52.037 -0.243 0.000 0.617 318 A CB -0.781 17.970 19.000 -0.415 0.000 0.827 318 A HN 0.131 nan 8.150 nan 0.000 0.443 319 V N -0.173 119.566 119.914 -0.291 0.000 2.490 319 V HA -0.222 3.906 4.120 0.013 0.000 0.250 319 V C 2.993 179.003 176.094 -0.140 0.000 1.061 319 V CA 1.817 63.953 62.300 -0.273 0.000 1.064 319 V CB -1.092 30.417 31.823 -0.524 0.000 0.670 319 V HN 0.624 nan 8.190 nan 0.000 0.461 320 A N -0.069 122.699 122.820 -0.086 0.000 1.969 320 A HA -0.215 4.113 4.320 0.013 0.000 0.218 320 A C 2.187 179.748 177.584 -0.037 0.000 1.169 320 A CA 1.880 53.902 52.037 -0.025 0.000 0.635 320 A CB -0.369 18.635 19.000 0.007 0.000 0.810 320 A HN 0.556 nan 8.150 nan 0.000 0.445 321 E N -0.159 120.004 120.200 -0.061 0.000 2.107 321 E HA -0.082 4.276 4.350 0.013 0.000 0.191 321 E C 1.947 178.511 176.600 -0.060 0.000 0.982 321 E CA 1.852 58.217 56.400 -0.060 0.000 0.809 321 E CB -0.618 29.038 29.700 -0.073 0.000 0.756 321 E HN 0.476 nan 8.360 nan 0.000 0.459 322 T N 1.093 115.604 114.554 -0.072 0.000 2.622 322 T HA -0.177 4.181 4.350 0.013 0.000 0.266 322 T C 1.697 176.376 174.700 -0.035 0.000 1.047 322 T CA 1.815 63.882 62.100 -0.055 0.000 1.159 322 T CB -0.252 68.580 68.868 -0.060 0.000 0.863 322 T HN 0.190 nan 8.240 nan 0.000 0.422 323 K N 0.620 121.004 120.400 -0.026 0.000 2.059 323 K HA -0.176 4.152 4.320 0.013 0.000 0.212 323 K C 2.558 179.150 176.600 -0.014 0.000 1.050 323 K CA 1.334 57.618 56.287 -0.005 0.000 0.927 323 K CB -0.243 32.266 32.500 0.014 0.000 0.714 323 K HN 0.227 nan 8.250 nan 0.000 0.447 324 R N 0.932 121.419 120.500 -0.020 0.000 2.083 324 R HA -0.129 4.219 4.340 0.013 0.000 0.237 324 R C 2.277 178.555 176.300 -0.036 0.000 1.137 324 R CA 1.777 57.863 56.100 -0.023 0.000 0.951 324 R CB -0.120 30.165 30.300 -0.026 0.000 0.851 324 R HN 0.191 nan 8.270 nan 0.000 0.434 325 M N 0.184 119.758 119.600 -0.043 0.000 2.200 325 M HA -0.108 4.380 4.480 0.013 0.000 0.265 325 M C 2.376 178.637 176.300 -0.065 0.000 1.066 325 M CA 1.306 56.574 55.300 -0.053 0.000 1.127 325 M CB -0.165 32.405 32.600 -0.051 0.000 1.379 325 M HN 0.096 nan 8.290 nan 0.000 0.420 326 K N 0.861 121.228 120.400 -0.054 0.000 2.147 326 K HA -0.114 4.214 4.320 0.013 0.000 0.205 326 K C 1.717 178.268 176.600 -0.082 0.000 1.049 326 K CA 1.401 57.653 56.287 -0.059 0.000 0.936 326 K CB 0.014 32.495 32.500 -0.032 0.000 0.722 326 K HN 0.294 nan 8.250 nan 0.000 0.446 327 A N 0.687 123.466 122.820 -0.070 0.000 2.167 327 A HA 0.031 4.359 4.320 0.013 0.000 0.214 327 A C 1.756 179.249 177.584 -0.151 0.000 1.151 327 A CA 0.490 52.483 52.037 -0.073 0.000 0.735 327 A CB -0.177 18.810 19.000 -0.022 0.000 0.802 327 A HN 0.278 nan 8.150 nan 0.000 0.467 328 L N 0.179 121.297 121.223 -0.175 0.000 2.554 328 L HA 0.100 4.448 4.340 0.013 0.000 0.226 328 L C -0.181 176.375 176.870 -0.523 0.000 1.137 328 L CA -0.103 54.588 54.840 -0.249 0.000 0.863 328 L CB -0.140 41.852 42.059 -0.112 0.000 0.985 328 L HN 0.224 nan 8.230 nan 0.000 0.451 329 I N -0.201 120.107 120.570 -0.438 0.000 2.325 329 I HA 0.208 4.386 4.170 0.013 0.000 0.291 329 I C 0.152 175.984 176.117 -0.474 0.000 1.019 329 I CA -0.103 60.969 61.300 -0.380 0.000 1.302 329 I CB 0.439 38.351 38.000 -0.147 0.000 1.401 329 I HN 0.102 nan 8.210 nan 0.000 0.485 330 H N 0.000 119.070 119.070 -0.000 0.000 2.539 330 H HA 0.000 4.564 4.556 0.014 0.000 0.296 330 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 330 H CB 0.000 29.757 29.762 -0.009 0.000 1.292 330 H HN 0.000 nan 8.280 nan 0.000 0.496