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 2a92_1_C 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 LIHHH 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 0.000 174.700 174.700 0.000 0.000 1.109 18 T CA 0.000 62.100 62.100 0.000 0.000 1.349 18 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 19 P HA 0.555 nan 4.420 nan 0.000 0.219 19 P C -0.708 176.600 177.300 0.015 0.000 1.847 19 P CA -0.488 62.618 63.100 0.010 0.000 1.110 19 P CB 0.265 31.971 31.700 0.011 0.000 1.839 20 K N 1.575 121.983 120.400 0.014 0.000 6.244 20 K HA -0.120 4.202 4.320 0.003 0.000 0.672 20 K C -2.351 174.266 176.600 0.028 0.000 1.917 20 K CA -0.148 56.151 56.287 0.020 0.000 1.561 20 K CB -0.622 31.890 32.500 0.021 0.000 1.816 20 K HN 0.271 nan 8.250 nan 0.000 0.310 21 P HA -0.039 nan 4.420 nan 0.000 0.267 21 P C -0.940 176.392 177.300 0.054 0.000 1.200 21 P CA 0.085 63.217 63.100 0.053 0.000 0.772 21 P CB 0.597 32.337 31.700 0.067 0.000 0.855 22 K N 3.300 123.736 120.400 0.060 0.000 2.240 22 K HA 0.436 4.758 4.320 0.003 0.000 0.271 22 K C -0.930 175.708 176.600 0.064 0.000 1.018 22 K CA -0.471 55.848 56.287 0.053 0.000 0.874 22 K CB 0.193 32.719 32.500 0.044 0.000 1.098 22 K HN 0.378 nan 8.250 nan 0.000 0.458 23 I N 4.660 125.264 120.570 0.057 0.000 2.389 23 I HA 0.241 4.413 4.170 0.003 0.000 0.288 23 I C -0.734 175.410 176.117 0.045 0.000 0.999 23 I CA -1.168 60.168 61.300 0.060 0.000 1.129 23 I CB 1.942 39.981 38.000 0.066 0.000 1.288 23 I HN 0.208 nan 8.210 nan 0.000 0.444 24 V N 7.227 127.165 119.914 0.040 0.000 2.370 24 V HA 0.376 4.498 4.120 0.003 0.000 0.283 24 V C 0.070 176.189 176.094 0.043 0.000 1.023 24 V CA -0.598 61.723 62.300 0.035 0.000 0.857 24 V CB 1.584 33.413 31.823 0.009 0.000 0.985 24 V HN 0.480 nan 8.190 nan 0.000 0.443 25 L N 5.492 126.750 121.223 0.059 0.000 2.259 25 L HA 0.414 4.756 4.340 0.003 0.000 0.288 25 L C -0.218 176.723 176.870 0.117 0.000 1.051 25 L CA -0.532 54.347 54.840 0.065 0.000 0.824 25 L CB 1.200 43.286 42.059 0.046 0.000 1.206 25 L HN 0.380 nan 8.230 nan 0.000 0.429 26 V N 3.362 123.351 119.914 0.125 0.000 2.313 26 V HA 0.568 4.690 4.120 0.003 0.000 0.252 26 V C 0.766 176.965 176.094 0.175 0.000 1.112 26 V CA -0.168 62.271 62.300 0.232 0.000 0.984 26 V CB 0.069 31.994 31.823 0.171 0.000 1.157 26 V HN 1.011 nan 8.190 nan 0.000 0.493 27 G N 3.414 112.294 108.800 0.133 0.000 3.393 27 G HA2 -0.048 3.913 3.960 0.003 0.000 0.676 27 G HA3 -0.048 3.913 3.960 0.003 0.000 0.676 27 G C -0.256 174.636 174.900 -0.013 0.000 1.224 27 G CA -0.421 44.693 45.100 0.023 0.000 1.109 27 G HN 0.535 nan 8.290 nan 0.000 0.519 28 S N 1.379 117.036 115.700 -0.070 0.000 2.592 28 S HA 0.569 5.040 4.470 0.003 0.000 0.243 28 S C 1.332 175.873 174.600 -0.099 0.000 1.160 28 S CA 0.208 58.363 58.200 -0.075 0.000 1.145 28 S CB 0.737 63.883 63.200 -0.091 0.000 0.909 28 S HN 1.321 nan 8.310 nan 0.000 0.487 29 G N 1.617 110.359 108.800 -0.097 0.000 2.735 29 G HA2 0.255 4.217 3.960 0.003 0.000 0.192 29 G HA3 0.255 4.217 3.960 0.003 0.000 0.192 29 G C 1.141 175.945 174.900 -0.161 0.000 1.547 29 G CA -0.230 44.791 45.100 -0.131 0.000 1.080 29 G HN 0.217 nan 8.290 nan 0.000 0.569 30 M N -0.367 119.092 119.600 -0.234 0.000 2.067 30 M HA 0.019 4.501 4.480 0.003 0.000 0.260 30 M C 2.622 178.803 176.300 -0.199 0.000 1.069 30 M CA 1.174 56.223 55.300 -0.418 0.000 1.117 30 M CB -1.393 30.771 32.600 -0.727 0.000 1.334 30 M HN 0.390 nan 8.290 nan 0.000 0.407 31 I N -0.233 120.306 120.570 -0.052 0.000 2.142 31 I HA -0.191 3.981 4.170 0.003 0.000 0.240 31 I C 2.638 178.765 176.117 0.017 0.000 1.078 31 I CA 1.380 62.707 61.300 0.046 0.000 1.343 31 I CB -1.195 36.840 38.000 0.059 0.000 1.046 31 I HN 0.342 nan 8.210 nan 0.000 0.405 32 G N 0.802 109.595 108.800 -0.012 0.000 2.556 32 G HA2 -0.209 3.753 3.960 0.003 0.000 0.220 32 G HA3 -0.209 3.753 3.960 0.003 0.000 0.220 32 G C 1.094 175.984 174.900 -0.017 0.000 1.156 32 G CA 0.913 46.006 45.100 -0.012 0.000 0.766 32 G HN 0.515 nan 8.290 nan 0.000 0.583 36 M N 1.016 120.638 119.600 0.036 0.000 2.086 36 M HA -0.121 4.361 4.480 0.003 0.000 0.261 36 M C 2.368 178.683 176.300 0.026 0.000 1.067 36 M CA 2.570 57.889 55.300 0.031 0.000 1.116 36 M CB -0.432 32.187 32.600 0.030 0.000 1.348 36 M HN 0.513 nan 8.290 nan 0.000 0.407 37 A N 0.049 122.879 122.820 0.017 0.000 1.908 37 A HA -0.174 4.148 4.320 0.003 0.000 0.218 37 A C 2.189 179.780 177.584 0.012 0.000 1.181 37 A CA 2.380 54.423 52.037 0.011 0.000 0.627 37 A CB -1.253 17.745 19.000 -0.003 0.000 0.818 37 A HN 0.483 nan 8.150 nan 0.000 0.445 38 T N 0.533 115.095 114.554 0.013 0.000 2.684 38 T HA -0.135 4.216 4.350 0.003 0.000 0.267 38 T C 1.795 176.508 174.700 0.022 0.000 1.036 38 T CA 1.634 63.744 62.100 0.016 0.000 1.148 38 T CB -0.408 68.472 68.868 0.021 0.000 0.863 38 T HN 0.384 nan 8.240 nan 0.000 0.436 39 L N -0.014 121.224 121.223 0.026 0.000 2.141 39 L HA 0.028 4.370 4.340 0.003 0.000 0.209 39 L C 2.433 179.320 176.870 0.029 0.000 1.094 39 L CA 0.914 55.770 54.840 0.027 0.000 0.763 39 L CB -0.542 41.534 42.059 0.028 0.000 0.908 39 L HN 0.265 nan 8.230 nan 0.000 0.437 40 I N -0.854 119.734 120.570 0.030 0.000 2.226 40 I HA -0.265 3.907 4.170 0.003 0.000 0.245 40 I C 2.431 178.567 176.117 0.031 0.000 1.100 40 I CA 1.031 62.351 61.300 0.033 0.000 1.374 40 I CB -0.203 37.818 38.000 0.034 0.000 1.057 40 I HN -0.000 nan 8.210 nan 0.000 0.413 41 V N 0.199 120.129 119.914 0.027 0.000 2.295 41 V HA -0.267 3.855 4.120 0.003 0.000 0.246 41 V C 2.504 178.619 176.094 0.036 0.000 1.049 41 V CA 1.593 63.910 62.300 0.029 0.000 1.024 41 V CB -0.656 31.180 31.823 0.021 0.000 0.648 41 V HN 0.437 nan 8.190 nan 0.000 0.447 42 Q N 0.244 120.064 119.800 0.033 0.000 2.096 42 Q HA -0.218 4.124 4.340 0.003 0.000 0.204 42 Q C 2.078 178.100 176.000 0.036 0.000 0.982 42 Q CA 1.569 57.394 55.803 0.036 0.000 0.850 42 Q CB -0.295 28.462 28.738 0.030 0.000 0.901 42 Q HN 0.594 nan 8.270 nan 0.000 0.422 43 K N 0.473 120.892 120.400 0.032 0.000 2.404 43 K HA 0.016 4.337 4.320 0.003 0.000 0.194 43 K C 0.158 176.775 176.600 0.029 0.000 1.023 43 K CA -0.141 56.163 56.287 0.029 0.000 1.094 43 K CB 0.169 32.686 32.500 0.028 0.000 0.841 43 K HN 0.072 nan 8.250 nan 0.000 0.523 44 N N 1.274 119.994 118.700 0.034 0.000 2.714 44 N HA -0.201 4.541 4.740 0.003 0.000 0.252 44 N C 0.036 175.563 175.510 0.029 0.000 1.014 44 N CA 0.330 53.400 53.050 0.033 0.000 0.735 44 N CB -1.178 37.327 38.487 0.031 0.000 0.924 44 N HN 0.263 nan 8.380 nan 0.000 0.540 45 L N -1.789 119.453 121.223 0.032 0.000 2.307 45 L HA 0.303 4.645 4.340 0.003 0.000 0.211 45 L C 1.488 178.382 176.870 0.039 0.000 1.099 45 L CA 0.796 55.657 54.840 0.035 0.000 0.816 45 L CB -0.008 42.077 42.059 0.044 0.000 0.952 45 L HN 0.485 nan 8.230 nan 0.000 0.455 46 G N -1.575 107.248 108.800 0.038 0.000 2.325 46 G HA2 0.109 4.071 3.960 0.003 0.000 0.297 46 G HA3 0.109 4.071 3.960 0.003 0.000 0.297 46 G C -1.732 173.189 174.900 0.035 0.000 1.448 46 G CA -0.845 44.279 45.100 0.040 0.000 0.838 46 G HN -0.223 nan 8.290 nan 0.000 0.579 50 V N 5.463 125.394 119.914 0.029 0.000 2.370 50 V HA 0.500 4.621 4.120 0.003 0.000 0.283 50 V C 0.135 176.259 176.094 0.049 0.000 1.023 50 V CA -0.342 61.979 62.300 0.035 0.000 0.857 50 V CB 1.710 33.556 31.823 0.037 0.000 0.985 50 V HN 0.850 nan 8.190 nan 0.000 0.443 51 M N 6.260 125.882 119.600 0.036 0.000 2.111 51 M HA 0.411 4.893 4.480 0.003 0.000 0.351 51 M C -0.873 175.456 176.300 0.049 0.000 1.214 51 M CA -0.121 55.195 55.300 0.028 0.000 1.120 51 M CB 0.704 33.294 32.600 -0.016 0.000 1.443 51 M HN 0.616 nan 8.290 nan 0.000 0.429 52 F N 3.562 123.466 119.950 -0.077 0.000 2.421 52 F HA 0.562 5.090 4.527 0.002 0.000 0.337 52 F C -0.486 175.240 175.800 -0.123 0.000 1.105 52 F CA -0.103 57.827 58.000 -0.117 0.000 1.049 52 F CB 0.770 39.686 39.000 -0.139 0.000 1.139 52 F HN 0.491 nan 8.300 nan 0.000 0.479 53 D N 3.352 123.125 120.400 -1.045 0.000 2.609 53 D HA 0.196 4.837 4.640 0.003 0.000 0.239 53 D C 0.354 176.053 176.300 -1.001 0.000 1.229 53 D CA -0.280 53.208 54.000 -0.853 0.000 0.808 53 D CB 2.484 43.044 40.800 -0.400 0.000 1.448 53 D HN 0.447 nan 8.370 nan 0.000 0.433 54 V N -0.404 119.133 119.914 -0.629 0.000 2.951 54 V HA 0.141 4.263 4.120 0.003 0.000 0.255 54 V C 0.912 176.837 176.094 -0.283 0.000 1.088 54 V CA 0.326 62.380 62.300 -0.411 0.000 1.109 54 V CB -0.235 31.465 31.823 -0.205 0.000 0.724 54 V HN 0.271 nan 8.190 nan 0.000 0.471 55 V N 2.448 122.201 119.914 -0.268 0.000 2.479 55 V HA 0.137 4.258 4.120 0.003 0.000 0.281 55 V C 0.667 176.647 176.094 -0.190 0.000 1.031 55 V CA -0.101 62.079 62.300 -0.199 0.000 1.038 55 V CB 0.598 32.312 31.823 -0.182 0.000 0.981 55 V HN 0.521 nan 8.190 nan 0.000 0.478 56 K N 4.902 125.215 120.400 -0.146 0.000 2.355 56 K HA 0.081 4.402 4.320 0.003 0.000 0.270 56 K C 1.054 177.589 176.600 -0.108 0.000 1.003 56 K CA 0.044 56.257 56.287 -0.122 0.000 0.957 56 K CB 0.202 32.648 32.500 -0.090 0.000 0.939 56 K HN 0.803 nan 8.250 nan 0.000 0.482 57 N N 1.238 119.879 118.700 -0.098 0.000 2.282 57 N HA -0.354 4.388 4.740 0.003 0.000 0.222 57 N C 1.017 176.474 175.510 -0.088 0.000 0.937 57 N CA 2.237 55.238 53.050 -0.081 0.000 2.775 57 N CB -1.145 37.302 38.487 -0.066 0.000 0.817 57 N HN 0.781 nan 8.380 nan 0.000 0.463 58 M N 1.304 120.842 119.600 -0.104 0.000 2.073 58 M HA -0.107 4.375 4.480 0.003 0.000 0.258 58 M C -1.045 175.192 176.300 -0.105 0.000 1.070 58 M CA 2.873 58.109 55.300 -0.105 0.000 1.103 58 M CB -1.043 31.485 32.600 -0.120 0.000 1.321 58 M HN 0.134 nan 8.290 nan 0.000 0.405 59 P HA -0.150 nan 4.420 nan 0.000 0.217 59 P C 0.999 178.248 177.300 -0.084 0.000 1.150 59 P CA 1.611 64.645 63.100 -0.109 0.000 0.832 59 P CB -0.256 31.360 31.700 -0.139 0.000 0.787 60 Q N 0.051 119.803 119.800 -0.080 0.000 2.050 60 Q HA -0.069 4.272 4.340 0.003 0.000 0.202 60 Q C 2.588 178.551 176.000 -0.061 0.000 0.980 60 Q CA 2.166 57.931 55.803 -0.063 0.000 0.840 60 Q CB -1.616 27.089 28.738 -0.055 0.000 0.898 60 Q HN 0.301 nan 8.270 nan 0.000 0.424 61 G N 0.705 109.468 108.800 -0.061 0.000 2.421 61 G HA2 -0.269 3.692 3.960 0.003 0.000 0.216 61 G HA3 -0.269 3.692 3.960 0.003 0.000 0.216 61 G C 1.215 176.078 174.900 -0.061 0.000 1.171 61 G CA 0.787 45.855 45.100 -0.054 0.000 0.775 61 G HN 0.240 nan 8.290 nan 0.000 0.543 62 K N 0.573 120.933 120.400 -0.067 0.000 2.057 62 K HA 0.025 4.347 4.320 0.003 0.000 0.207 62 K C 2.927 179.481 176.600 -0.077 0.000 1.049 62 K CA 1.000 57.247 56.287 -0.067 0.000 0.931 62 K CB -0.214 32.245 32.500 -0.070 0.000 0.714 62 K HN 0.273 nan 8.250 nan 0.000 0.440 63 A N 1.289 124.063 122.820 -0.077 0.000 1.902 63 A HA -0.152 4.170 4.320 0.003 0.000 0.217 63 A C 2.085 179.589 177.584 -0.133 0.000 1.181 63 A CA 1.100 53.087 52.037 -0.083 0.000 0.623 63 A CB -0.476 18.487 19.000 -0.063 0.000 0.818 63 A HN 0.210 nan 8.150 nan 0.000 0.443 64 L N 0.320 121.458 121.223 -0.143 0.000 1.994 64 L HA -0.164 4.177 4.340 0.003 0.000 0.208 64 L C 2.082 178.667 176.870 -0.474 0.000 1.071 64 L CA 2.724 57.420 54.840 -0.241 0.000 0.745 64 L CB -0.679 41.311 42.059 -0.115 0.000 0.892 64 L HN 0.485 nan 8.230 nan 0.000 0.431 65 D N -1.301 118.959 120.400 -0.232 0.000 2.106 65 D HA -0.217 4.424 4.640 0.003 0.000 0.191 65 D C 1.911 178.110 176.300 -0.168 0.000 0.997 65 D CA 2.119 56.040 54.000 -0.130 0.000 0.834 65 D CB -0.222 40.559 40.800 -0.032 0.000 0.956 65 D HN 0.404 nan 8.370 nan 0.000 0.448 66 T N -0.627 113.847 114.554 -0.135 0.000 2.788 66 T HA -0.173 4.178 4.350 0.003 0.000 0.268 66 T C 2.054 176.687 174.700 -0.110 0.000 1.044 66 T CA 1.961 64.009 62.100 -0.087 0.000 1.139 66 T CB -0.583 68.250 68.868 -0.059 0.000 0.867 66 T HN 0.337 nan 8.240 nan 0.000 0.454 67 S N 1.606 117.185 115.700 -0.201 0.000 2.399 67 S HA -0.223 4.248 4.470 0.003 0.000 0.231 67 S C 1.706 176.248 174.600 -0.096 0.000 1.022 67 S CA 1.358 59.462 58.200 -0.159 0.000 0.983 67 S CB -0.827 62.263 63.200 -0.185 0.000 0.803 67 S HN 0.745 nan 8.310 nan 0.000 0.480 68 H N 1.795 120.862 119.070 -0.004 0.000 2.456 68 H HA 0.007 4.564 4.556 0.003 0.000 0.296 68 H C 2.640 177.964 175.328 -0.008 0.000 1.079 68 H CA 1.155 57.198 56.048 -0.008 0.000 1.322 68 H CB -0.191 29.565 29.762 -0.011 0.000 1.388 68 H HN 0.705 nan 8.280 nan 0.000 0.538 69 S N 0.603 116.357 115.700 0.091 0.000 2.474 69 S HA -0.152 4.320 4.470 0.003 0.000 0.235 69 S C 1.790 176.414 174.600 0.041 0.000 0.997 69 S CA 0.670 58.903 58.200 0.054 0.000 0.949 69 S CB -0.152 63.069 63.200 0.035 0.000 0.766 69 S HN 0.404 nan 8.310 nan 0.000 0.517 70 N N 1.723 120.447 118.700 0.040 0.000 2.137 70 N HA -0.105 4.637 4.740 0.003 0.000 0.190 70 N C 1.700 177.228 175.510 0.030 0.000 1.017 70 N CA 1.649 54.724 53.050 0.041 0.000 0.859 70 N CB -0.587 37.924 38.487 0.040 0.000 1.002 70 N HN 0.378 nan 8.380 nan 0.000 0.428 71 V N 1.607 121.529 119.914 0.012 0.000 2.237 71 V HA -0.202 3.920 4.120 0.003 0.000 0.245 71 V C 1.689 177.748 176.094 -0.058 0.000 1.046 71 V CA 1.380 63.655 62.300 -0.043 0.000 1.007 71 V CB -0.448 31.354 31.823 -0.036 0.000 0.638 71 V HN 0.223 nan 8.190 nan 0.000 0.445 72 M N -0.583 119.007 119.600 -0.017 0.000 2.858 72 M HA -0.016 4.466 4.480 0.003 0.000 0.208 72 M C 0.426 176.739 176.300 0.021 0.000 1.013 72 M CA 1.296 56.592 55.300 -0.007 0.000 1.074 72 M CB -1.207 31.398 32.600 0.009 0.000 1.704 72 M HN 0.436 nan 8.290 nan 0.000 0.520 73 Y N -1.638 118.671 120.300 0.015 0.000 3.034 73 Y HA 0.281 4.832 4.550 0.002 0.000 0.235 73 Y C -0.097 175.811 175.900 0.013 0.000 0.928 73 Y CA -0.651 57.456 58.100 0.013 0.000 1.130 73 Y CB 0.459 38.925 38.460 0.011 0.000 1.239 73 Y HN 0.009 nan 8.280 nan 0.000 0.667 74 S N 0.833 116.653 115.700 0.201 0.000 2.739 74 S HA 0.399 4.870 4.470 0.003 0.000 0.306 74 S C -0.628 174.038 174.600 0.110 0.000 1.115 74 S CA -0.704 57.572 58.200 0.128 0.000 0.985 74 S CB 1.396 64.644 63.200 0.080 0.000 1.133 74 S HN 0.402 nan 8.310 nan 0.000 0.541 75 N N 0.882 119.628 118.700 0.077 0.000 2.716 75 N HA 0.307 5.048 4.740 0.003 0.000 0.245 75 N C -1.925 173.610 175.510 0.042 0.000 1.495 75 N CA -0.186 52.900 53.050 0.060 0.000 0.759 75 N CB 0.185 38.710 38.487 0.063 0.000 1.261 75 N HN 0.457 nan 8.380 nan 0.000 0.515 76 C N 1.907 121.228 119.300 0.036 0.000 2.298 76 C HA 0.447 4.908 4.460 0.003 0.000 0.323 76 C C 0.478 175.478 174.990 0.018 0.000 1.284 76 C CA -0.990 58.044 59.018 0.027 0.000 1.577 76 C CB 0.281 28.037 27.740 0.026 0.000 2.249 76 C HN 0.369 nan 8.230 nan 0.000 0.497 77 K N 1.961 122.371 120.400 0.016 0.000 2.412 77 K HA 0.421 4.742 4.320 0.003 0.000 0.281 77 K C -0.675 175.925 176.600 0.001 0.000 1.027 77 K CA 0.082 56.374 56.287 0.008 0.000 0.989 77 K CB 0.580 33.086 32.500 0.010 0.000 0.935 77 K HN 0.491 nan 8.250 nan 0.000 0.475 78 V N 3.036 122.941 119.914 -0.014 0.000 2.409 78 V HA 0.264 4.386 4.120 0.003 0.000 0.290 78 V C -0.165 175.911 176.094 -0.030 0.000 1.017 78 V CA -0.877 61.410 62.300 -0.022 0.000 0.841 78 V CB 1.334 33.135 31.823 -0.037 0.000 1.003 78 V HN 0.961 nan 8.190 nan 0.000 0.426 79 T N 1.214 115.758 114.554 -0.017 0.000 2.893 79 T HA 0.825 5.177 4.350 0.003 0.000 0.291 79 T C 0.056 174.748 174.700 -0.014 0.000 1.028 79 T CA -0.497 61.593 62.100 -0.017 0.000 0.995 79 T CB 2.073 70.938 68.868 -0.004 0.000 1.051 79 T HN 0.859 nan 8.240 nan 0.000 0.470 80 G N 0.164 108.950 108.800 -0.023 0.000 2.389 80 G HA2 0.601 4.562 3.960 0.003 0.000 0.328 80 G HA3 0.601 4.562 3.960 0.003 0.000 0.328 80 G C -0.754 174.136 174.900 -0.017 0.000 1.133 80 G CA -0.582 44.500 45.100 -0.030 0.000 0.891 80 G HN 0.934 nan 8.290 nan 0.000 0.485 84 S N -0.464 115.379 115.700 0.238 0.000 2.473 84 S HA 0.360 4.831 4.470 0.003 0.000 0.307 84 S C 0.326 174.891 174.600 -0.059 0.000 1.094 84 S CA -0.455 57.830 58.200 0.141 0.000 1.070 84 S CB 0.739 63.972 63.200 0.055 0.000 1.019 84 S HN 0.248 nan 8.310 nan 0.000 0.480 85 Y N 2.324 122.477 120.300 -0.245 0.000 2.421 85 Y HA -0.073 4.478 4.550 0.003 0.000 0.292 85 Y C 1.921 177.571 175.900 -0.417 0.000 1.136 85 Y CA 0.800 58.500 58.100 -0.666 0.000 1.255 85 Y CB 0.067 37.903 38.460 -1.040 0.000 0.991 85 Y HN 0.624 nan 8.280 nan 0.000 0.552 86 D N 0.197 120.547 120.400 -0.084 0.000 2.228 86 D HA -0.189 4.453 4.640 0.003 0.000 0.203 86 D C 1.178 177.452 176.300 -0.044 0.000 0.988 86 D CA 1.313 55.290 54.000 -0.037 0.000 0.864 86 D CB -0.278 40.521 40.800 -0.003 0.000 0.928 86 D HN 0.442 nan 8.370 nan 0.000 0.469 87 D N 0.080 120.439 120.400 -0.068 0.000 2.378 87 D HA -0.025 4.617 4.640 0.003 0.000 0.227 87 D C 2.046 178.308 176.300 -0.062 0.000 1.012 87 D CA -0.000 53.972 54.000 -0.046 0.000 0.905 87 D CB 0.130 40.921 40.800 -0.016 0.000 0.895 87 D HN 0.295 nan 8.370 nan 0.000 0.532 88 L N 0.366 121.531 121.223 -0.096 0.000 2.291 88 L HA -0.057 4.285 4.340 0.003 0.000 0.214 88 L C 1.313 178.173 176.870 -0.017 0.000 1.120 88 L CA 0.345 55.148 54.840 -0.063 0.000 0.799 88 L CB -0.130 41.890 42.059 -0.065 0.000 0.925 88 L HN -0.160 nan 8.230 nan 0.000 0.446 89 K N 0.656 121.050 120.400 -0.009 0.000 2.473 89 K HA -0.009 4.312 4.320 0.003 0.000 0.277 89 K C 1.064 177.673 176.600 0.015 0.000 1.052 89 K CA 0.883 57.174 56.287 0.008 0.000 1.114 89 K CB 0.034 32.540 32.500 0.009 0.000 0.869 89 K HN 0.282 nan 8.250 nan 0.000 0.481 90 G N 2.125 110.939 108.800 0.023 0.000 2.159 90 G HA2 -0.318 3.643 3.960 0.003 0.000 0.256 90 G HA3 -0.318 3.643 3.960 0.003 0.000 0.256 90 G C 0.174 175.098 174.900 0.039 0.000 0.977 90 G CA 0.108 45.227 45.100 0.031 0.000 0.652 90 G HN 0.953 nan 8.290 nan 0.000 0.531 91 A N 0.068 122.910 122.820 0.036 0.000 2.540 91 A HA 0.479 4.801 4.320 0.003 0.000 0.239 91 A C 1.216 178.844 177.584 0.073 0.000 1.061 91 A CA 1.033 53.098 52.037 0.046 0.000 0.758 91 A CB 0.277 19.296 19.000 0.031 0.000 0.991 91 A HN 0.285 nan 8.150 nan 0.000 0.502 92 D N 0.707 121.165 120.400 0.098 0.000 2.262 92 D HA 0.110 4.751 4.640 0.003 0.000 0.212 92 D C -0.032 176.378 176.300 0.182 0.000 0.964 92 D CA 1.206 55.299 54.000 0.156 0.000 0.875 92 D CB 0.387 41.289 40.800 0.169 0.000 0.996 92 D HN 0.270 nan 8.370 nan 0.000 0.497 93 V N 1.445 121.441 119.914 0.137 0.000 2.709 93 V HA 0.322 4.444 4.120 0.003 0.000 0.308 93 V C -0.350 175.775 176.094 0.052 0.000 1.062 93 V CA -0.762 61.604 62.300 0.110 0.000 0.901 93 V CB 2.892 34.812 31.823 0.161 0.000 1.003 93 V HN -0.247 nan 8.190 nan 0.000 0.425 94 V N 5.974 125.888 119.914 0.000 0.000 2.444 94 V HA 0.551 4.672 4.120 0.003 0.000 0.294 94 V C -0.445 175.629 176.094 -0.034 0.000 1.022 94 V CA -0.383 61.911 62.300 -0.011 0.000 0.850 94 V CB 1.788 33.600 31.823 -0.019 0.000 0.992 94 V HN 0.700 nan 8.190 nan 0.000 0.426 95 I N 5.052 125.619 120.570 -0.004 0.000 2.362 95 I HA 0.452 4.624 4.170 0.003 0.000 0.289 95 I C -0.504 175.618 176.117 0.009 0.000 0.994 95 I CA -0.774 60.520 61.300 -0.011 0.000 1.158 95 I CB 1.997 40.002 38.000 0.008 0.000 1.315 95 I HN 0.272 nan 8.210 nan 0.000 0.451 96 V N 5.075 124.987 119.914 -0.004 0.000 2.311 96 V HA 0.202 4.324 4.120 0.003 0.000 0.275 96 V C 0.906 177.013 176.094 0.021 0.000 1.022 96 V CA -0.262 62.051 62.300 0.023 0.000 0.830 96 V CB 0.904 32.736 31.823 0.015 0.000 1.012 96 V HN 0.932 nan 8.190 nan 0.000 0.452 97 T N 0.831 115.408 114.554 0.039 0.000 3.044 97 T HA 0.357 4.708 4.350 0.003 0.000 0.260 97 T C 0.806 175.539 174.700 0.055 0.000 1.019 97 T CA 0.420 62.543 62.100 0.038 0.000 0.921 97 T CB 0.416 69.301 68.868 0.028 0.000 1.053 97 T HN 0.723 nan 8.240 nan 0.000 0.533 98 A N 0.688 123.552 122.820 0.073 0.000 2.546 98 A HA 0.610 4.931 4.320 0.003 0.000 0.243 98 A C 0.811 178.456 177.584 0.103 0.000 1.063 98 A CA 0.371 52.462 52.037 0.089 0.000 0.757 98 A CB -0.583 18.499 19.000 0.137 0.000 0.991 98 A HN 1.002 nan 8.150 nan 0.000 0.503 99 G N 0.481 109.352 108.800 0.118 0.000 2.601 99 G HA2 0.477 4.438 3.960 0.003 0.000 0.291 99 G HA3 0.477 4.438 3.960 0.003 0.000 0.291 99 G C -1.040 174.003 174.900 0.237 0.000 1.456 99 G CA -0.799 44.410 45.100 0.181 0.000 0.804 99 G HN 0.593 nan 8.290 nan 0.000 0.499 100 F N 1.270 121.320 119.950 0.167 0.000 2.459 100 F HA 0.514 5.043 4.527 0.003 0.000 0.346 100 F C 0.820 176.903 175.800 0.473 0.000 1.128 100 F CA 1.459 59.595 58.000 0.227 0.000 1.268 100 F CB 1.031 40.133 39.000 0.170 0.000 1.161 100 F HN 0.692 nan 8.300 nan 0.000 0.583 101 T N 3.940 118.647 114.554 0.255 0.000 2.113 101 T HA -0.021 4.330 4.350 0.003 0.000 0.588 101 T C -0.551 174.042 174.700 -0.178 0.000 0.890 101 T CA -0.475 61.216 62.100 -0.681 0.000 3.105 101 T CB -0.580 67.040 68.868 -2.080 0.000 1.906 101 T HN 0.852 nan 8.240 nan 0.000 0.535 102 K N 1.063 121.453 120.400 -0.017 0.000 2.092 102 K HA 0.912 5.233 4.320 0.003 0.000 0.256 102 K C 0.149 176.862 176.600 0.188 0.000 1.041 102 K CA -0.043 56.440 56.287 0.326 0.000 1.070 102 K CB 1.370 33.986 32.500 0.195 0.000 1.707 102 K HN 1.014 nan 8.250 nan 0.000 0.750 106 E N 1.333 121.604 120.200 0.119 0.000 2.562 106 E HA -0.075 4.277 4.350 0.003 0.000 0.241 106 E C -0.326 176.438 176.600 0.273 0.000 1.136 106 E CA 0.729 57.218 56.400 0.150 0.000 0.952 106 E CB 0.015 29.778 29.700 0.105 0.000 0.975 106 E HN 0.417 nan 8.360 nan 0.000 0.494 107 W N 3.799 125.115 121.300 0.026 0.000 5.456 107 W HA 0.100 4.762 4.660 0.003 0.000 0.165 107 W C 0.542 177.074 176.519 0.021 0.000 2.732 107 W CA 0.885 58.253 57.345 0.038 0.000 1.988 107 W CB -0.152 29.335 29.460 0.045 0.000 0.907 107 W HN 0.635 nan 8.180 nan 0.000 1.066 108 N N -0.745 117.997 118.700 0.069 0.000 1.343 108 N HA -0.310 4.431 4.740 0.003 0.000 0.176 108 N C 0.655 175.935 175.510 -0.384 0.000 0.884 108 N CA 2.030 55.009 53.050 -0.119 0.000 1.080 108 N CB -1.169 37.249 38.487 -0.115 0.000 1.417 108 N HN 0.288 nan 8.380 nan 0.000 0.482 109 R N -1.254 119.031 120.500 -0.359 0.000 2.018 109 R HA -0.034 4.307 4.340 0.003 0.000 0.108 109 R C 0.212 176.346 176.300 -0.277 0.000 0.740 109 R CA 0.828 56.677 56.100 -0.418 0.000 1.958 109 R CB -0.589 29.504 30.300 -0.344 0.000 1.268 109 R HN 0.654 nan 8.270 nan 0.000 0.480 110 D N 0.549 120.822 120.400 -0.212 0.000 2.117 110 D HA -0.156 4.486 4.640 0.003 0.000 0.198 110 D C 0.763 176.955 176.300 -0.179 0.000 0.982 110 D CA 1.220 55.113 54.000 -0.178 0.000 0.828 110 D CB -0.155 40.555 40.800 -0.150 0.000 0.967 110 D HN 0.091 nan 8.370 nan 0.000 0.464 111 D N 0.131 120.423 120.400 -0.180 0.000 2.317 111 D HA 0.039 4.680 4.640 0.003 0.000 0.211 111 D C 2.174 178.335 176.300 -0.232 0.000 0.966 111 D CA 0.161 54.056 54.000 -0.175 0.000 0.876 111 D CB -0.009 40.704 40.800 -0.144 0.000 0.927 111 D HN 0.304 nan 8.370 nan 0.000 0.519 112 L N 0.035 121.088 121.223 -0.284 0.000 2.395 112 L HA -0.003 4.338 4.340 0.003 0.000 0.218 112 L C 2.220 178.949 176.870 -0.235 0.000 1.130 112 L CA 0.108 54.761 54.840 -0.312 0.000 0.826 112 L CB -0.121 41.670 42.059 -0.446 0.000 0.941 112 L HN 0.013 nan 8.230 nan 0.000 0.451 113 L N 0.463 121.561 121.223 -0.209 0.000 1.990 113 L HA -0.176 4.166 4.340 0.003 0.000 0.213 113 L C -0.078 176.689 176.870 -0.170 0.000 1.072 113 L CA 1.755 56.491 54.840 -0.173 0.000 0.755 113 L CB -1.690 40.273 42.059 -0.160 0.000 0.889 113 L HN 0.248 nan 8.230 nan 0.000 0.432 114 P HA -0.168 nan 4.420 nan 0.000 0.218 114 P C 1.784 178.992 177.300 -0.152 0.000 1.149 114 P CA 1.283 64.277 63.100 -0.176 0.000 0.817 114 P CB -0.008 31.585 31.700 -0.178 0.000 0.785 115 L N -0.107 121.004 121.223 -0.186 0.000 2.072 115 L HA -0.052 4.289 4.340 0.003 0.000 0.205 115 L C 2.077 178.905 176.870 -0.070 0.000 1.079 115 L CA 1.709 56.436 54.840 -0.189 0.000 0.752 115 L CB -1.982 39.837 42.059 -0.399 0.000 0.906 115 L HN 0.047 nan 8.230 nan 0.000 0.436 116 N N 0.083 118.745 118.700 -0.063 0.000 2.300 116 N HA -0.142 4.600 4.740 0.003 0.000 0.179 116 N C 1.637 177.128 175.510 -0.033 0.000 1.016 116 N CA 0.678 53.723 53.050 -0.008 0.000 0.876 116 N CB -0.339 38.139 38.487 -0.016 0.000 0.979 116 N HN 0.322 nan 8.380 nan 0.000 0.432 117 N N 1.587 120.241 118.700 -0.076 0.000 2.094 117 N HA -0.147 4.595 4.740 0.003 0.000 0.191 117 N C 1.356 176.810 175.510 -0.093 0.000 1.023 117 N CA 1.447 54.442 53.050 -0.092 0.000 0.857 117 N CB 0.071 38.475 38.487 -0.138 0.000 1.013 117 N HN 0.187 nan 8.380 nan 0.000 0.426 118 K N -0.311 120.048 120.400 -0.068 0.000 2.097 118 K HA 0.009 4.330 4.320 0.003 0.000 0.205 118 K C 2.039 178.625 176.600 -0.024 0.000 1.050 118 K CA 1.006 57.261 56.287 -0.054 0.000 0.938 118 K CB -0.079 32.409 32.500 -0.022 0.000 0.718 118 K HN 0.282 nan 8.250 nan 0.000 0.442 119 I N 0.906 121.491 120.570 0.024 0.000 2.179 119 I HA -0.301 3.870 4.170 0.003 0.000 0.242 119 I C 2.293 178.429 176.117 0.032 0.000 1.088 119 I CA 1.051 62.394 61.300 0.071 0.000 1.357 119 I CB -0.217 37.854 38.000 0.119 0.000 1.051 119 I HN 0.175 nan 8.210 nan 0.000 0.409 120 M N 0.111 119.706 119.600 -0.009 0.000 2.213 120 M HA -0.141 4.341 4.480 0.003 0.000 0.263 120 M C 2.403 178.650 176.300 -0.088 0.000 1.062 120 M CA 1.774 57.061 55.300 -0.022 0.000 1.105 120 M CB -0.966 31.626 32.600 -0.014 0.000 1.385 120 M HN 0.239 nan 8.290 nan 0.000 0.417 121 I N -0.075 120.365 120.570 -0.215 0.000 2.142 121 I HA -0.304 3.868 4.170 0.003 0.000 0.240 121 I C 2.524 178.516 176.117 -0.209 0.000 1.078 121 I CA 1.540 62.614 61.300 -0.376 0.000 1.343 121 I CB -0.614 37.093 38.000 -0.489 0.000 1.046 121 I HN 0.375 nan 8.210 nan 0.000 0.405 122 E N 1.660 121.773 120.200 -0.145 0.000 2.058 122 E HA -0.243 4.108 4.350 0.003 0.000 0.194 122 E C 2.298 178.786 176.600 -0.188 0.000 0.997 122 E CA 1.614 57.920 56.400 -0.156 0.000 0.801 122 E CB -0.085 29.590 29.700 -0.041 0.000 0.746 122 E HN 0.460 nan 8.360 nan 0.000 0.450 123 I N 0.626 121.159 120.570 -0.061 0.000 2.252 123 I HA -0.159 4.012 4.170 0.003 0.000 0.245 123 I C 2.550 178.644 176.117 -0.039 0.000 1.102 123 I CA 1.101 62.398 61.300 -0.005 0.000 1.385 123 I CB -0.519 37.539 38.000 0.097 0.000 1.064 123 I HN 0.267 nan 8.210 nan 0.000 0.414 124 G N 0.549 109.322 108.800 -0.045 0.000 2.446 124 G HA2 -0.214 3.748 3.960 0.003 0.000 0.217 124 G HA3 -0.214 3.748 3.960 0.003 0.000 0.217 124 G C 1.752 176.613 174.900 -0.065 0.000 1.168 124 G CA 0.855 45.943 45.100 -0.020 0.000 0.771 124 G HN 0.492 nan 8.290 nan 0.000 0.551 125 G N -0.084 108.629 108.800 -0.145 0.000 2.442 125 G HA2 -0.204 3.757 3.960 0.003 0.000 0.219 125 G HA3 -0.204 3.757 3.960 0.003 0.000 0.219 125 G C 1.546 176.282 174.900 -0.274 0.000 1.141 125 G CA 1.270 46.236 45.100 -0.223 0.000 0.763 125 G HN 0.609 nan 8.290 nan 0.000 0.554 126 H N -0.219 118.739 119.070 -0.186 0.000 2.363 126 H HA 0.138 4.696 4.556 0.003 0.000 0.301 126 H C 2.583 177.850 175.328 -0.101 0.000 1.074 126 H CA 0.927 56.866 56.048 -0.183 0.000 1.354 126 H CB 0.046 29.612 29.762 -0.327 0.000 1.397 126 H HN 0.301 nan 8.280 nan 0.000 0.516 127 I N 0.718 121.304 120.570 0.025 0.000 2.179 127 I HA -0.286 3.885 4.170 0.003 0.000 0.242 127 I C 2.485 178.604 176.117 0.005 0.000 1.088 127 I CA 1.284 62.593 61.300 0.014 0.000 1.357 127 I CB -0.185 37.819 38.000 0.006 0.000 1.051 127 I HN 0.200 nan 8.210 nan 0.000 0.409 128 K N 1.279 121.670 120.400 -0.016 0.000 2.044 128 K HA -0.264 4.057 4.320 0.003 0.000 0.210 128 K C 1.730 178.322 176.600 -0.012 0.000 1.049 128 K CA 2.443 58.718 56.287 -0.020 0.000 0.927 128 K CB -0.176 32.300 32.500 -0.041 0.000 0.713 128 K HN 0.475 nan 8.250 nan 0.000 0.443 129 N N -0.341 118.351 118.700 -0.014 0.000 2.376 129 N HA -0.087 4.654 4.740 0.003 0.000 0.177 129 N C 1.514 177.035 175.510 0.019 0.000 1.024 129 N CA 0.976 54.026 53.050 -0.000 0.000 0.893 129 N CB -0.071 38.413 38.487 -0.006 0.000 0.980 129 N HN 0.216 nan 8.380 nan 0.000 0.439 130 L N -0.762 120.478 121.223 0.028 0.000 2.577 130 L HA 0.374 4.716 4.340 0.003 0.000 0.225 130 L C -0.056 176.828 176.870 0.024 0.000 1.053 130 L CA -0.154 54.703 54.840 0.028 0.000 0.866 130 L CB 0.360 42.439 42.059 0.033 0.000 1.132 130 L HN 0.349 nan 8.230 nan 0.000 0.486 131 C N -2.377 116.937 119.300 0.024 0.000 2.701 131 C HA 0.373 4.834 4.460 0.003 0.000 0.336 131 C C 0.802 175.812 174.990 0.033 0.000 1.123 131 C CA -1.380 57.656 59.018 0.029 0.000 1.326 131 C CB 0.465 28.222 27.740 0.027 0.000 1.833 131 C HN 0.573 nan 8.230 nan 0.000 0.473 132 N N 0.682 119.419 118.700 0.062 0.000 2.300 132 N HA -0.238 4.503 4.740 0.003 0.000 0.235 132 N C 0.651 176.229 175.510 0.113 0.000 1.305 132 N CA 1.173 54.275 53.050 0.088 0.000 0.781 132 N CB -0.441 38.096 38.487 0.084 0.000 1.217 132 N HN 1.165 nan 8.380 nan 0.000 0.603 133 A N 0.104 122.977 122.820 0.088 0.000 2.386 133 A HA 0.411 4.732 4.320 0.003 0.000 0.248 133 A C -0.025 177.614 177.584 0.092 0.000 1.082 133 A CA -0.351 51.741 52.037 0.091 0.000 0.789 133 A CB 0.246 19.275 19.000 0.048 0.000 1.025 133 A HN 0.242 nan 8.150 nan 0.000 0.490 134 F N 2.636 122.489 119.950 -0.161 0.000 2.410 134 F HA 0.518 5.046 4.527 0.002 0.000 0.348 134 F C -0.402 175.276 175.800 -0.205 0.000 1.106 134 F CA -1.096 56.701 58.000 -0.338 0.000 1.163 134 F CB 0.622 38.996 39.000 -1.044 0.000 1.129 134 F HN 0.292 nan 8.300 nan 0.000 0.516 135 I N 7.837 127.986 120.570 -0.702 0.000 2.433 135 I HA 0.381 4.552 4.170 0.003 0.000 0.292 135 I C -0.366 175.395 176.117 -0.593 0.000 1.001 135 I CA -0.900 60.125 61.300 -0.459 0.000 1.119 135 I CB 1.376 39.240 38.000 -0.227 0.000 1.289 135 I HN 0.495 nan 8.210 nan 0.000 0.438 136 I N 5.901 126.258 120.570 -0.356 0.000 2.418 136 I HA 0.407 4.578 4.170 0.003 0.000 0.287 136 I C -0.423 175.609 176.117 -0.142 0.000 1.008 136 I CA -0.802 60.344 61.300 -0.255 0.000 1.104 136 I CB 2.232 40.136 38.000 -0.161 0.000 1.264 136 I HN 0.152 nan 8.210 nan 0.000 0.438 137 V N 7.152 126.990 119.914 -0.126 0.000 2.472 137 V HA 0.309 4.431 4.120 0.003 0.000 0.290 137 V C 0.535 176.583 176.094 -0.078 0.000 1.037 137 V CA -0.298 61.948 62.300 -0.090 0.000 0.908 137 V CB 1.876 33.636 31.823 -0.105 0.000 0.985 137 V HN 0.624 nan 8.190 nan 0.000 0.454 138 V N 1.526 121.408 119.914 -0.053 0.000 3.250 138 V HA 0.039 4.160 4.120 0.003 0.000 0.240 138 V C 1.028 177.104 176.094 -0.030 0.000 1.275 138 V CA 0.392 62.661 62.300 -0.052 0.000 1.206 138 V CB 0.315 32.121 31.823 -0.028 0.000 0.976 138 V HN 0.924 nan 8.190 nan 0.000 0.467 139 T N 3.020 117.571 114.554 -0.004 0.000 2.777 139 T HA -0.082 4.269 4.350 0.003 0.000 0.273 139 T C 0.149 174.854 174.700 0.009 0.000 1.016 139 T CA 0.778 62.891 62.100 0.022 0.000 1.156 139 T CB -0.455 68.428 68.868 0.025 0.000 1.019 139 T HN 0.448 nan 8.240 nan 0.000 0.503 140 N N 4.024 122.745 118.700 0.035 0.000 2.513 140 N HA 0.279 5.021 4.740 0.003 0.000 0.274 140 N C -2.344 173.149 175.510 -0.028 0.000 1.189 140 N CA -1.518 51.546 53.050 0.024 0.000 0.975 140 N CB 0.626 39.153 38.487 0.066 0.000 1.157 140 N HN 0.393 nan 8.380 nan 0.000 0.465 141 P HA -0.020 nan 4.420 nan 0.000 0.276 141 P C 0.565 177.852 177.300 -0.022 0.000 1.253 141 P CA -0.019 63.071 63.100 -0.017 0.000 0.766 141 P CB 1.418 33.089 31.700 -0.048 0.000 0.845 142 V N 3.667 123.583 119.914 0.003 0.000 2.427 142 V HA -0.179 3.943 4.120 0.003 0.000 0.248 142 V C 1.622 177.680 176.094 -0.059 0.000 1.051 142 V CA 1.939 64.217 62.300 -0.037 0.000 1.048 142 V CB -0.687 31.101 31.823 -0.057 0.000 0.666 142 V HN 0.448 nan 8.190 nan 0.000 0.456 143 D N -0.290 120.092 120.400 -0.031 0.000 2.178 143 D HA -0.122 4.519 4.640 0.003 0.000 0.202 143 D C 2.159 178.425 176.300 -0.057 0.000 0.974 143 D CA 1.621 55.607 54.000 -0.023 0.000 0.841 143 D CB 0.047 40.839 40.800 -0.013 0.000 0.953 143 D HN 0.472 nan 8.370 nan 0.000 0.478 144 V N 1.578 121.453 119.914 -0.066 0.000 2.244 144 V HA -0.220 3.901 4.120 0.003 0.000 0.244 144 V C 2.562 178.587 176.094 -0.115 0.000 1.042 144 V CA 1.167 63.420 62.300 -0.078 0.000 1.006 144 V CB -0.349 31.433 31.823 -0.069 0.000 0.641 144 V HN 0.159 nan 8.190 nan 0.000 0.446 145 M N -0.366 119.170 119.600 -0.106 0.000 2.159 145 M HA -0.114 4.368 4.480 0.003 0.000 0.263 145 M C 2.364 178.569 176.300 -0.159 0.000 1.063 145 M CA 1.462 56.701 55.300 -0.102 0.000 1.110 145 M CB -1.261 31.297 32.600 -0.069 0.000 1.374 145 M HN 0.353 nan 8.290 nan 0.000 0.411 146 V N 0.303 120.070 119.914 -0.244 0.000 2.343 146 V HA -0.296 3.826 4.120 0.003 0.000 0.247 146 V C 2.344 178.059 176.094 -0.632 0.000 1.051 146 V CA 2.245 64.313 62.300 -0.386 0.000 1.036 146 V CB -0.422 31.165 31.823 -0.393 0.000 0.654 146 V HN 0.578 nan 8.190 nan 0.000 0.451 147 Q N -1.176 118.158 119.800 -0.777 0.000 2.119 147 Q HA -0.187 4.155 4.340 0.003 0.000 0.201 147 Q C 2.147 178.066 176.000 -0.135 0.000 0.972 147 Q CA 1.735 57.166 55.803 -0.621 0.000 0.847 147 Q CB -0.058 28.529 28.738 -0.250 0.000 0.903 147 Q HN 0.544 nan 8.270 nan 0.000 0.433 148 L N 0.550 121.716 121.223 -0.095 0.000 2.017 148 L HA -0.184 4.158 4.340 0.003 0.000 0.208 148 L C 2.200 179.130 176.870 0.099 0.000 1.073 148 L CA 1.503 56.367 54.840 0.041 0.000 0.745 148 L CB -1.140 40.944 42.059 0.041 0.000 0.894 148 L HN 0.359 nan 8.230 nan 0.000 0.432 149 L N -1.855 119.377 121.223 0.014 0.000 2.046 149 L HA -0.272 4.069 4.340 0.003 0.000 0.208 149 L C 2.554 179.453 176.870 0.048 0.000 1.077 149 L CA 1.267 56.125 54.840 0.030 0.000 0.747 149 L CB -0.391 41.657 42.059 -0.019 0.000 0.896 149 L HN 0.247 nan 8.230 nan 0.000 0.432 150 F N 1.436 121.306 119.950 -0.132 0.000 2.065 150 F HA -0.304 4.225 4.527 0.003 0.000 0.298 150 F C 2.375 178.143 175.800 -0.053 0.000 1.112 150 F CA 2.078 60.041 58.000 -0.062 0.000 1.212 150 F CB -0.399 38.588 39.000 -0.022 0.000 0.975 150 F HN 0.135 nan 8.300 nan 0.000 0.476 151 E N -1.243 118.788 120.200 -0.281 0.000 2.110 151 E HA -0.223 4.128 4.350 0.003 0.000 0.193 151 E C 1.956 178.249 176.600 -0.512 0.000 0.988 151 E CA 1.451 57.553 56.400 -0.497 0.000 0.804 151 E CB -0.390 29.058 29.700 -0.421 0.000 0.745 151 E HN 0.632 nan 8.360 nan 0.000 0.458 152 H N -0.755 118.234 119.070 -0.135 0.000 2.595 152 H HA 0.112 4.669 4.556 0.002 0.000 0.265 152 H C 2.331 177.594 175.328 -0.110 0.000 0.953 152 H CA 1.139 57.121 56.048 -0.110 0.000 1.197 152 H CB 0.513 30.225 29.762 -0.083 0.000 1.438 152 H HN 0.139 nan 8.280 nan 0.000 0.531 153 S N -0.506 115.183 115.700 -0.019 0.000 2.446 153 S HA 0.101 4.573 4.470 0.003 0.000 0.225 153 S C 1.950 176.513 174.600 -0.062 0.000 1.016 153 S CA 0.724 58.907 58.200 -0.029 0.000 0.943 153 S CB 0.130 63.329 63.200 -0.003 0.000 0.786 153 S HN 0.505 nan 8.310 nan 0.000 0.508 154 G N 1.192 109.910 108.800 -0.137 0.000 2.184 154 G HA2 -0.286 3.676 3.960 0.003 0.000 0.264 154 G HA3 -0.286 3.676 3.960 0.003 0.000 0.264 154 G C 0.279 175.137 174.900 -0.070 0.000 0.975 154 G CA 0.297 45.308 45.100 -0.147 0.000 0.642 154 G HN 1.585 nan 8.290 nan 0.000 0.536 155 V N -1.439 118.478 119.914 0.006 0.000 2.963 155 V HA 0.620 4.741 4.120 0.003 0.000 0.306 155 V C -1.130 175.098 176.094 0.223 0.000 1.077 155 V CA -1.586 60.778 62.300 0.106 0.000 1.124 155 V CB 0.523 32.417 31.823 0.120 0.000 0.987 155 V HN 0.139 nan 8.190 nan 0.000 0.487 156 P HA 0.236 nan 4.420 nan 0.000 0.274 156 P C 0.575 178.062 177.300 0.312 0.000 1.231 156 P CA -0.588 62.666 63.100 0.256 0.000 0.790 156 P CB 0.432 32.229 31.700 0.161 0.000 0.951 157 K N 2.079 122.643 120.400 0.273 0.000 2.160 157 K HA -0.209 4.112 4.320 0.003 0.000 0.206 157 K C 0.901 177.499 176.600 -0.004 0.000 1.047 157 K CA 1.770 58.051 56.287 -0.009 0.000 0.930 157 K CB -0.712 31.706 32.500 -0.137 0.000 0.720 157 K HN 0.387 nan 8.250 nan 0.000 0.450 158 N N 0.844 119.593 118.700 0.080 0.000 2.461 158 N HA -0.057 4.685 4.740 0.003 0.000 0.188 158 N C 0.465 176.113 175.510 0.230 0.000 1.134 158 N CA 0.394 53.516 53.050 0.120 0.000 0.878 158 N CB 0.335 38.887 38.487 0.109 0.000 0.972 158 N HN 0.138 nan 8.380 nan 0.000 0.456 159 K N 0.412 120.938 120.400 0.209 0.000 2.414 159 K HA 0.329 4.651 4.320 0.003 0.000 0.204 159 K C -0.250 176.315 176.600 -0.059 0.000 1.026 159 K CA -0.188 56.249 56.287 0.250 0.000 1.108 159 K CB 1.135 33.762 32.500 0.211 0.000 0.855 159 K HN 0.276 nan 8.250 nan 0.000 0.517 160 I N 1.301 121.835 120.570 -0.061 0.000 2.610 160 I HA 0.382 4.554 4.170 0.003 0.000 0.289 160 I C -1.468 174.613 176.117 -0.061 0.000 1.163 160 I CA -1.074 60.126 61.300 -0.167 0.000 1.044 160 I CB 1.316 39.321 38.000 0.009 0.000 1.251 160 I HN -0.030 nan 8.210 nan 0.000 0.424 161 I N 3.891 124.360 120.570 -0.169 0.000 2.969 161 I HA 0.887 5.058 4.170 0.003 0.000 0.307 161 I C -0.376 175.706 176.117 -0.059 0.000 1.149 161 I CA -0.893 60.396 61.300 -0.020 0.000 1.008 161 I CB 2.098 40.107 38.000 0.016 0.000 1.232 161 I HN 0.542 nan 8.210 nan 0.000 0.435 162 G N 2.853 111.653 108.800 0.001 0.000 2.400 162 G HA2 0.560 4.522 3.960 0.003 0.000 0.333 162 G HA3 0.560 4.522 3.960 0.003 0.000 0.333 162 G C -1.113 173.757 174.900 -0.050 0.000 1.143 162 G CA -0.769 44.303 45.100 -0.046 0.000 0.914 162 G HN 0.660 nan 8.290 nan 0.000 0.480 163 L N 2.398 123.568 121.223 -0.088 0.000 2.455 163 L HA 0.578 4.920 4.340 0.003 0.000 0.272 163 L C 0.893 177.645 176.870 -0.196 0.000 1.174 163 L CA 1.639 56.409 54.840 -0.117 0.000 0.869 163 L CB 0.876 42.854 42.059 -0.135 0.000 1.130 163 L HN 0.715 nan 8.230 nan 0.000 0.474 164 G N 2.530 111.244 108.800 -0.143 0.000 3.410 164 G HA2 0.108 4.069 3.960 0.003 0.000 0.127 164 G HA3 0.108 4.069 3.960 0.003 0.000 0.127 164 G C 0.856 175.752 174.900 -0.007 0.000 1.332 164 G CA 0.248 45.269 45.100 -0.132 0.000 1.156 164 G HN 0.846 nan 8.290 nan 0.000 0.591 165 G N 0.931 109.737 108.800 0.011 0.000 2.469 165 G HA2 -0.105 3.857 3.960 0.003 0.000 0.220 165 G HA3 -0.105 3.857 3.960 0.003 0.000 0.220 165 G C 1.752 176.659 174.900 0.011 0.000 1.136 165 G CA 2.054 47.163 45.100 0.015 0.000 0.759 165 G HN 0.542 nan 8.290 nan 0.000 0.562 166 V N 0.543 120.460 119.914 0.005 0.000 2.343 166 V HA -0.148 3.973 4.120 0.003 0.000 0.247 166 V C 2.658 178.751 176.094 -0.000 0.000 1.051 166 V CA 1.748 64.051 62.300 0.006 0.000 1.036 166 V CB -0.433 31.396 31.823 0.009 0.000 0.654 166 V HN 0.380 nan 8.190 nan 0.000 0.451 167 L N 0.155 121.375 121.223 -0.006 0.000 2.044 167 L HA -0.096 4.246 4.340 0.003 0.000 0.205 167 L C 2.141 179.024 176.870 0.021 0.000 1.075 167 L CA 2.005 56.845 54.840 -0.001 0.000 0.747 167 L CB -0.919 41.134 42.059 -0.009 0.000 0.903 167 L HN 0.272 nan 8.230 nan 0.000 0.435 168 D N -0.655 119.778 120.400 0.056 0.000 2.104 168 D HA -0.188 4.454 4.640 0.003 0.000 0.194 168 D C 2.132 178.435 176.300 0.005 0.000 0.994 168 D CA 2.150 56.179 54.000 0.048 0.000 0.830 168 D CB -0.342 40.495 40.800 0.062 0.000 0.959 168 D HN 0.576 nan 8.370 nan 0.000 0.452 169 T N -0.794 113.761 114.554 0.001 0.000 2.867 169 T HA -0.141 4.211 4.350 0.003 0.000 0.268 169 T C 2.123 176.817 174.700 -0.010 0.000 1.057 169 T CA 1.756 63.854 62.100 -0.003 0.000 1.136 169 T CB -0.391 68.479 68.868 0.005 0.000 0.874 169 T HN 0.129 nan 8.240 nan 0.000 0.466 170 S N 2.194 117.883 115.700 -0.018 0.000 2.365 170 S HA -0.228 4.244 4.470 0.003 0.000 0.225 170 S C 2.224 176.775 174.600 -0.081 0.000 1.039 170 S CA 1.104 59.283 58.200 -0.035 0.000 1.033 170 S CB -0.529 62.644 63.200 -0.045 0.000 0.887 170 S HN 0.463 nan 8.310 nan 0.000 0.447 171 R N 0.848 121.270 120.500 -0.129 0.000 2.083 171 R HA 0.128 4.469 4.340 0.003 0.000 0.237 171 R C 2.398 178.511 176.300 -0.312 0.000 1.137 171 R CA 1.358 57.272 56.100 -0.310 0.000 0.951 171 R CB -1.132 29.077 30.300 -0.152 0.000 0.851 171 R HN 0.465 nan 8.270 nan 0.000 0.434 172 L N 1.166 122.356 121.223 -0.055 0.000 2.017 172 L HA -0.143 4.199 4.340 0.003 0.000 0.208 172 L C 1.540 178.440 176.870 0.050 0.000 1.073 172 L CA 1.908 56.791 54.840 0.073 0.000 0.745 172 L CB -0.440 41.665 42.059 0.076 0.000 0.894 172 L HN 0.029 nan 8.230 nan 0.000 0.432 173 K N -1.644 118.765 120.400 0.015 0.000 2.044 173 K HA -0.273 4.049 4.320 0.003 0.000 0.210 173 K C 2.154 178.745 176.600 -0.015 0.000 1.049 173 K CA 2.167 58.460 56.287 0.010 0.000 0.927 173 K CB -0.634 31.877 32.500 0.018 0.000 0.713 173 K HN 0.327 nan 8.250 nan 0.000 0.443 174 Y N 0.576 120.781 120.300 -0.158 0.000 2.097 174 Y HA -0.311 4.240 4.550 0.002 0.000 0.282 174 Y C 1.942 177.793 175.900 -0.082 0.000 1.152 174 Y CA 1.653 59.646 58.100 -0.179 0.000 1.136 174 Y CB -0.489 37.791 38.460 -0.301 0.000 0.975 174 Y HN 0.112 nan 8.280 nan 0.000 0.498 175 Y N -0.766 119.543 120.300 0.015 0.000 2.224 175 Y HA -0.257 4.294 4.550 0.002 0.000 0.289 175 Y C 2.493 178.329 175.900 -0.107 0.000 1.146 175 Y CA 1.031 59.105 58.100 -0.044 0.000 1.182 175 Y CB -0.347 38.151 38.460 0.063 0.000 0.983 175 Y HN 0.108 nan 8.280 nan 0.000 0.524 176 I N -0.115 120.490 120.570 0.058 0.000 2.179 176 I HA -0.332 3.839 4.170 0.003 0.000 0.242 176 I C 2.662 178.707 176.117 -0.119 0.000 1.088 176 I CA 1.656 62.941 61.300 -0.025 0.000 1.357 176 I CB -0.557 37.434 38.000 -0.016 0.000 1.051 176 I HN 0.257 nan 8.210 nan 0.000 0.409 177 S N 0.413 116.014 115.700 -0.165 0.000 2.400 177 S HA -0.232 4.240 4.470 0.003 0.000 0.232 177 S C 1.954 176.423 174.600 -0.217 0.000 1.025 177 S CA 0.965 59.046 58.200 -0.198 0.000 0.993 177 S CB -0.330 62.748 63.200 -0.204 0.000 0.808 177 S HN 0.397 nan 8.310 nan 0.000 0.478 178 Q N 1.241 120.871 119.800 -0.283 0.000 2.172 178 Q HA 0.117 4.459 4.340 0.003 0.000 0.200 178 Q C 2.121 178.053 176.000 -0.113 0.000 0.964 178 Q CA 1.486 57.156 55.803 -0.222 0.000 0.855 178 Q CB -0.500 28.078 28.738 -0.266 0.000 0.918 178 Q HN 0.659 nan 8.270 nan 0.000 0.444 179 K N 0.931 121.276 120.400 -0.092 0.000 2.057 179 K HA -0.014 4.308 4.320 0.003 0.000 0.206 179 K C 1.784 178.345 176.600 -0.065 0.000 1.050 179 K CA 0.965 57.215 56.287 -0.061 0.000 0.935 179 K CB -0.180 32.291 32.500 -0.049 0.000 0.715 179 K HN 0.152 nan 8.250 nan 0.000 0.439 180 L N 0.560 121.722 121.223 -0.102 0.000 2.558 180 L HA 0.107 4.448 4.340 0.003 0.000 0.225 180 L C -0.138 176.690 176.870 -0.070 0.000 1.128 180 L CA -0.040 54.737 54.840 -0.105 0.000 0.868 180 L CB -0.374 41.538 42.059 -0.245 0.000 1.006 180 L HN 0.293 nan 8.230 nan 0.000 0.454 181 N N 0.882 119.538 118.700 -0.074 0.000 2.746 181 N HA -0.130 4.611 4.740 0.003 0.000 0.250 181 N C -0.520 174.964 175.510 -0.043 0.000 1.055 181 N CA 0.970 53.989 53.050 -0.051 0.000 0.699 181 N CB -1.189 37.286 38.487 -0.021 0.000 0.919 181 N HN 0.312 nan 8.380 nan 0.000 0.548 182 V N -3.775 116.098 119.914 -0.068 0.000 3.126 182 V HA 0.559 4.680 4.120 0.003 0.000 0.314 182 V C 1.036 177.099 176.094 -0.051 0.000 1.138 182 V CA -1.243 61.027 62.300 -0.049 0.000 1.034 182 V CB 2.081 33.869 31.823 -0.059 0.000 1.075 182 V HN 0.297 nan 8.190 nan 0.000 0.442 183 C N 3.972 123.258 119.300 -0.023 0.000 2.523 183 C HA 0.270 4.732 4.460 0.003 0.000 0.406 183 C C -0.357 174.624 174.990 -0.016 0.000 1.449 183 C CA 0.074 59.087 59.018 -0.008 0.000 1.588 183 C CB 0.185 27.929 27.740 0.008 0.000 2.514 183 C HN 0.915 nan 8.230 nan 0.000 0.606 184 P HA -0.158 nan 4.420 nan 0.000 0.216 184 P C 1.624 178.939 177.300 0.024 0.000 1.154 184 P CA 1.573 64.685 63.100 0.020 0.000 0.865 184 P CB -0.105 31.692 31.700 0.161 0.000 0.789 185 R N -0.583 119.936 120.500 0.031 0.000 2.280 185 R HA -0.075 4.266 4.340 0.003 0.000 0.207 185 R C 0.910 177.221 176.300 0.017 0.000 1.043 185 R CA 0.781 56.897 56.100 0.026 0.000 1.006 185 R CB -0.385 29.932 30.300 0.028 0.000 0.885 185 R HN 0.101 nan 8.270 nan 0.000 0.467 186 D N -0.185 120.220 120.400 0.008 0.000 2.363 186 D HA -0.023 4.619 4.640 0.003 0.000 0.220 186 D C 0.016 176.314 176.300 -0.004 0.000 0.994 186 D CA 0.473 54.477 54.000 0.006 0.000 0.890 186 D CB 0.296 41.098 40.800 0.004 0.000 0.906 186 D HN -0.047 nan 8.370 nan 0.000 0.530 187 V N 1.112 121.017 119.914 -0.016 0.000 2.498 187 V HA 0.183 4.305 4.120 0.003 0.000 0.279 187 V C 0.280 176.384 176.094 0.016 0.000 1.048 187 V CA -0.558 61.731 62.300 -0.018 0.000 0.967 187 V CB 1.270 33.070 31.823 -0.038 0.000 0.988 187 V HN -0.048 nan 8.190 nan 0.000 0.473 188 N N 1.931 120.653 118.700 0.035 0.000 2.269 188 N HA 0.813 5.555 4.740 0.003 0.000 0.304 188 N C -0.872 174.685 175.510 0.078 0.000 1.072 188 N CA -0.272 52.812 53.050 0.056 0.000 0.802 188 N CB 1.816 40.343 38.487 0.067 0.000 1.348 188 N HN 0.924 nan 8.380 nan 0.000 0.484 189 A N 2.062 124.929 122.820 0.078 0.000 2.604 189 A HA 0.629 4.951 4.320 0.003 0.000 0.295 189 A C -1.928 175.693 177.584 0.061 0.000 1.067 189 A CA -0.486 51.607 52.037 0.093 0.000 0.683 189 A CB 1.016 20.066 19.000 0.083 0.000 1.281 189 A HN 0.540 nan 8.150 nan 0.000 0.407 190 L N 1.387 122.640 121.223 0.049 0.000 2.362 190 L HA 0.689 5.031 4.340 0.003 0.000 0.275 190 L C -0.901 175.937 176.870 -0.054 0.000 0.998 190 L CA -0.206 54.621 54.840 -0.022 0.000 0.820 190 L CB 1.896 43.890 42.059 -0.108 0.000 1.270 190 L HN 0.620 nan 8.230 nan 0.000 0.415 191 I N 4.210 124.746 120.570 -0.058 0.000 2.478 191 I HA 0.544 4.715 4.170 0.003 0.000 0.287 191 I C -0.375 175.701 176.117 -0.068 0.000 1.042 191 I CA -0.745 60.508 61.300 -0.079 0.000 1.067 191 I CB 1.933 39.887 38.000 -0.076 0.000 1.233 191 I HN 0.360 nan 8.210 nan 0.000 0.431 192 V N 2.140 122.003 119.914 -0.085 0.000 3.145 192 V HA 1.026 5.148 4.120 0.003 0.000 0.311 192 V C 0.575 176.516 176.094 -0.255 0.000 1.238 192 V CA 0.371 62.623 62.300 -0.080 0.000 1.066 192 V CB 1.138 32.989 31.823 0.046 0.000 1.144 192 V HN 0.960 nan 8.190 nan 0.000 0.465 193 G N -0.088 108.387 108.800 -0.542 0.000 4.677 193 G HA2 0.285 4.247 3.960 0.003 0.000 0.215 193 G HA3 0.285 4.247 3.960 0.003 0.000 0.215 193 G C 0.375 174.902 174.900 -0.621 0.000 1.506 193 G CA 0.521 44.943 45.100 -1.129 0.000 1.016 193 G HN 2.683 nan 8.290 nan 0.000 0.653 194 A N -1.179 121.434 122.820 -0.346 0.000 2.608 194 A HA 0.667 4.988 4.320 0.003 0.000 0.292 194 A C -0.773 176.759 177.584 -0.087 0.000 1.066 194 A CA 0.611 52.535 52.037 -0.188 0.000 0.676 194 A CB 0.843 19.723 19.000 -0.199 0.000 1.277 194 A HN 1.834 nan 8.150 nan 0.000 0.413 195 H N 0.204 119.206 119.070 -0.113 0.000 2.615 195 H HA 0.589 5.147 4.556 0.002 0.000 0.363 195 H C 0.744 176.023 175.328 -0.082 0.000 1.148 195 H CA 1.668 57.667 56.048 -0.082 0.000 1.401 195 H CB 1.042 30.771 29.762 -0.056 0.000 1.461 195 H HN 2.265 nan 8.280 nan 0.000 0.588 196 G N 2.806 111.265 108.800 -0.569 0.000 2.498 196 G HA2 -0.252 3.710 3.960 0.003 0.000 0.651 196 G HA3 -0.252 3.710 3.960 0.003 0.000 0.651 196 G C 0.292 175.055 174.900 -0.229 0.000 1.284 196 G CA -0.140 44.753 45.100 -0.345 0.000 0.950 196 G HN 0.648 nan 8.290 nan 0.000 0.511 197 N N 0.095 118.699 118.700 -0.160 0.000 2.364 197 N HA -0.048 4.693 4.740 0.003 0.000 0.183 197 N C 1.737 177.181 175.510 -0.110 0.000 1.022 197 N CA 1.209 54.188 53.050 -0.117 0.000 0.883 197 N CB -0.033 38.403 38.487 -0.085 0.000 0.965 197 N HN 0.493 nan 8.380 nan 0.000 0.438 198 K N 0.977 121.302 120.400 -0.125 0.000 2.437 198 K HA 0.126 4.447 4.320 0.003 0.000 0.198 198 K C 0.676 177.182 176.600 -0.157 0.000 1.024 198 K CA -0.186 56.024 56.287 -0.128 0.000 1.148 198 K CB -0.245 32.176 32.500 -0.131 0.000 0.860 198 K HN 0.425 nan 8.250 nan 0.000 0.515 199 M N -0.228 119.276 119.600 -0.161 0.000 2.245 199 M HA 0.027 4.509 4.480 0.003 0.000 0.335 199 M C -0.117 176.087 176.300 -0.160 0.000 1.155 199 M CA 0.429 55.629 55.300 -0.167 0.000 1.055 199 M CB 0.155 32.667 32.600 -0.146 0.000 1.670 199 M HN -0.347 nan 8.290 nan 0.000 0.447 200 V N 5.215 125.030 119.914 -0.164 0.000 2.334 200 V HA 0.273 4.394 4.120 0.003 0.000 0.267 200 V C -0.146 175.861 176.094 -0.144 0.000 1.040 200 V CA -0.611 61.613 62.300 -0.127 0.000 0.866 200 V CB 0.636 32.411 31.823 -0.080 0.000 1.019 200 V HN 0.675 nan 8.190 nan 0.000 0.468 201 L N 6.566 127.659 121.223 -0.217 0.000 2.260 201 L HA 0.416 4.758 4.340 0.003 0.000 0.289 201 L C -0.050 176.691 176.870 -0.215 0.000 1.057 201 L CA 0.312 54.929 54.840 -0.372 0.000 0.811 201 L CB 1.035 42.564 42.059 -0.883 0.000 1.184 201 L HN 0.485 nan 8.230 nan 0.000 0.429 202 L N 4.794 125.978 121.223 -0.065 0.000 2.287 202 L HA 0.308 4.649 4.340 0.003 0.000 0.280 202 L C 1.473 178.512 176.870 0.281 0.000 1.055 202 L CA -0.285 54.639 54.840 0.141 0.000 0.863 202 L CB 0.715 42.861 42.059 0.145 0.000 1.245 202 L HN 0.666 nan 8.230 nan 0.000 0.432 203 K N 2.383 123.002 120.400 0.365 0.000 2.097 203 K HA -0.184 4.138 4.320 0.003 0.000 0.206 203 K C 2.031 178.785 176.600 0.258 0.000 1.049 203 K CA 1.366 57.912 56.287 0.432 0.000 0.933 203 K CB 0.144 32.869 32.500 0.375 0.000 0.717 203 K HN 0.468 nan 8.250 nan 0.000 0.442 204 R N -0.574 120.054 120.500 0.213 0.000 2.127 204 R HA -0.162 4.179 4.340 0.003 0.000 0.238 204 R C 0.914 177.209 176.300 -0.010 0.000 1.134 204 R CA 1.601 57.745 56.100 0.072 0.000 0.975 204 R CB -0.094 30.217 30.300 0.018 0.000 0.865 204 R HN 0.269 nan 8.270 nan 0.000 0.447 205 Y N -0.221 120.137 120.300 0.098 0.000 2.532 205 Y HA 0.271 4.823 4.550 0.002 0.000 0.283 205 Y C -0.100 175.852 175.900 0.086 0.000 1.181 205 Y CA -0.332 57.817 58.100 0.083 0.000 1.256 205 Y CB 0.382 38.886 38.460 0.074 0.000 1.112 205 Y HN -0.063 nan 8.280 nan 0.000 0.521 206 I N 1.372 122.069 120.570 0.213 0.000 2.325 206 I HA 0.205 4.377 4.170 0.003 0.000 0.291 206 I C 0.402 176.592 176.117 0.121 0.000 1.019 206 I CA -0.309 61.090 61.300 0.164 0.000 1.302 206 I CB 0.851 38.955 38.000 0.174 0.000 1.401 206 I HN 0.065 nan 8.210 nan 0.000 0.485 207 T N 2.091 116.706 114.554 0.102 0.000 2.930 207 T HA 0.653 5.004 4.350 0.003 0.000 0.290 207 T C 0.202 174.934 174.700 0.053 0.000 1.052 207 T CA -0.635 61.523 62.100 0.097 0.000 1.017 207 T CB 2.419 71.345 68.868 0.096 0.000 1.137 207 T HN 0.241 nan 8.240 nan 0.000 0.511 208 V N -0.340 119.616 119.914 0.070 0.000 3.294 208 V HA 0.248 4.369 4.120 0.003 0.000 0.255 208 V C -1.634 174.518 176.094 0.097 0.000 1.528 208 V CA -0.468 61.815 62.300 -0.029 0.000 1.086 208 V CB -0.717 30.864 31.823 -0.403 0.000 0.906 208 V HN 0.656 nan 8.190 nan 0.000 0.433 209 P HA -0.009 nan 4.420 nan 0.000 0.323 209 P C 0.838 178.277 177.300 0.232 0.000 1.374 209 P CA 0.430 63.607 63.100 0.129 0.000 0.798 209 P CB 0.057 31.792 31.700 0.058 0.000 1.763 210 Q N -1.102 118.777 119.800 0.133 0.000 1.893 210 Q HA -0.367 3.974 4.340 0.003 0.000 0.151 210 Q C 1.526 177.559 176.000 0.056 0.000 0.944 210 Q CA 2.606 58.454 55.803 0.076 0.000 1.543 210 Q CB -1.686 27.074 28.738 0.038 0.000 1.713 210 Q HN 0.563 nan 8.270 nan 0.000 0.781 211 E N -1.488 118.734 120.200 0.037 0.000 2.072 211 E HA -0.132 4.219 4.350 0.003 0.000 0.191 211 E C 1.588 178.087 176.600 -0.168 0.000 0.985 211 E CA 1.331 57.663 56.400 -0.114 0.000 0.801 211 E CB -0.257 29.297 29.700 -0.242 0.000 0.750 211 E HN 0.531 nan 8.360 nan 0.000 0.452 212 F N 0.899 120.845 119.950 -0.006 0.000 2.186 212 F HA -0.113 4.416 4.527 0.003 0.000 0.299 212 F C 2.222 178.015 175.800 -0.013 0.000 1.090 212 F CA 0.717 58.712 58.000 -0.008 0.000 1.307 212 F CB -0.342 38.654 39.000 -0.006 0.000 1.019 212 F HN -0.033 nan 8.300 nan 0.000 0.489 213 I N 0.123 120.791 120.570 0.163 0.000 2.179 213 I HA -0.313 3.858 4.170 0.003 0.000 0.242 213 I C 2.020 178.156 176.117 0.032 0.000 1.088 213 I CA 1.178 62.521 61.300 0.071 0.000 1.357 213 I CB -0.525 37.501 38.000 0.044 0.000 1.051 213 I HN 0.111 nan 8.210 nan 0.000 0.409 214 N N 1.005 119.712 118.700 0.012 0.000 2.166 214 N HA -0.143 4.599 4.740 0.003 0.000 0.186 214 N C 1.213 176.712 175.510 -0.019 0.000 1.019 214 N CA 1.100 54.142 53.050 -0.012 0.000 0.856 214 N CB -0.520 37.950 38.487 -0.029 0.000 0.993 214 N HN 0.333 nan 8.380 nan 0.000 0.426 215 N N 1.333 120.017 118.700 -0.027 0.000 2.370 215 N HA 0.041 4.783 4.740 0.003 0.000 0.198 215 N C -0.291 175.223 175.510 0.006 0.000 1.156 215 N CA 0.125 53.159 53.050 -0.027 0.000 0.839 215 N CB 0.239 38.685 38.487 -0.069 0.000 0.989 215 N HN 0.275 nan 8.380 nan 0.000 0.468 219 I N 1.743 122.348 120.570 0.058 0.000 2.841 219 I HA 0.327 4.499 4.170 0.003 0.000 0.298 219 I C -0.977 175.145 176.117 0.008 0.000 1.304 219 I CA -0.431 60.880 61.300 0.018 0.000 1.019 219 I CB 2.293 40.293 38.000 0.001 0.000 1.282 219 I HN 0.172 nan 8.210 nan 0.000 0.432 220 T N 0.766 115.311 114.554 -0.016 0.000 2.923 220 T HA 0.364 4.716 4.350 0.003 0.000 0.281 220 T C 0.513 175.182 174.700 -0.051 0.000 0.995 220 T CA -0.556 61.529 62.100 -0.024 0.000 0.985 220 T CB 1.403 70.257 68.868 -0.023 0.000 1.114 220 T HN 0.546 nan 8.240 nan 0.000 0.548 221 D N 0.208 120.578 120.400 -0.051 0.000 2.144 221 D HA -0.139 4.503 4.640 0.003 0.000 0.199 221 D C 2.084 178.324 176.300 -0.099 0.000 0.984 221 D CA 1.512 55.465 54.000 -0.079 0.000 0.834 221 D CB -0.059 40.709 40.800 -0.054 0.000 0.955 221 D HN 0.901 nan 8.370 nan 0.000 0.465 222 E N 1.263 121.423 120.200 -0.067 0.000 2.072 222 E HA -0.142 4.210 4.350 0.003 0.000 0.191 222 E C 0.544 177.101 176.600 -0.073 0.000 0.985 222 E CA 0.619 56.983 56.400 -0.060 0.000 0.801 222 E CB -0.153 29.524 29.700 -0.038 0.000 0.750 222 E HN 0.271 nan 8.360 nan 0.000 0.452 226 E N 2.024 122.025 120.200 -0.332 0.000 2.118 226 E HA -0.099 4.253 4.350 0.003 0.000 0.195 226 E C 2.019 178.608 176.600 -0.019 0.000 0.992 226 E CA 2.270 58.565 56.400 -0.176 0.000 0.804 226 E CB -0.662 28.988 29.700 -0.082 0.000 0.741 226 E HN 0.584 nan 8.360 nan 0.000 0.458 227 G N 0.504 109.279 108.800 -0.041 0.000 2.418 227 G HA2 -0.227 3.735 3.960 0.003 0.000 0.217 227 G HA3 -0.227 3.735 3.960 0.003 0.000 0.217 227 G C 1.756 176.661 174.900 0.009 0.000 1.158 227 G CA 0.934 46.024 45.100 -0.016 0.000 0.771 227 G HN 0.344 nan 8.290 nan 0.000 0.545 228 I N -0.181 120.401 120.570 0.021 0.000 2.252 228 I HA -0.091 4.081 4.170 0.003 0.000 0.245 228 I C 2.444 178.742 176.117 0.302 0.000 1.102 228 I CA 0.525 61.892 61.300 0.112 0.000 1.385 228 I CB -0.194 37.890 38.000 0.141 0.000 1.064 228 I HN 0.008 nan 8.210 nan 0.000 0.414 229 F N 1.458 121.436 119.950 0.047 0.000 2.043 229 F HA -0.289 4.239 4.527 0.002 0.000 0.297 229 F C 2.438 178.259 175.800 0.035 0.000 1.121 229 F CA 1.434 59.463 58.000 0.049 0.000 1.199 229 F CB -1.196 37.826 39.000 0.036 0.000 0.968 229 F HN 0.162 nan 8.300 nan 0.000 0.478 230 D N -0.423 120.105 120.400 0.214 0.000 2.116 230 D HA -0.206 4.436 4.640 0.003 0.000 0.193 230 D C 2.416 178.754 176.300 0.064 0.000 0.998 230 D CA 1.243 55.303 54.000 0.099 0.000 0.836 230 D CB -0.506 40.330 40.800 0.060 0.000 0.951 230 D HN 0.211 nan 8.370 nan 0.000 0.449 231 R N 0.224 120.750 120.500 0.043 0.000 2.096 231 R HA -0.108 4.233 4.340 0.003 0.000 0.235 231 R C 2.042 178.414 176.300 0.120 0.000 1.127 231 R CA 1.529 57.621 56.100 -0.014 0.000 0.968 231 R CB -0.112 30.044 30.300 -0.240 0.000 0.861 231 R HN 0.097 nan 8.270 nan 0.000 0.440 232 T N 0.217 114.901 114.554 0.216 0.000 2.701 232 T HA -0.101 4.250 4.350 0.003 0.000 0.263 232 T C 1.841 176.601 174.700 0.099 0.000 1.040 232 T CA 1.454 63.698 62.100 0.239 0.000 1.147 232 T CB -0.206 68.771 68.868 0.183 0.000 0.865 232 T HN 0.025 nan 8.240 nan 0.000 0.426 233 V N 2.289 122.229 119.914 0.043 0.000 2.282 233 V HA -0.213 3.909 4.120 0.003 0.000 0.249 233 V C 1.605 177.695 176.094 -0.006 0.000 1.057 233 V CA 1.842 64.135 62.300 -0.011 0.000 1.032 233 V CB -0.727 31.084 31.823 -0.019 0.000 0.645 233 V HN 0.564 nan 8.190 nan 0.000 0.447 234 N N -1.098 117.614 118.700 0.021 0.000 2.313 234 N HA 0.008 4.750 4.740 0.003 0.000 0.207 234 N C 1.323 176.856 175.510 0.038 0.000 1.141 234 N CA 0.300 53.360 53.050 0.017 0.000 0.830 234 N CB 0.299 38.793 38.487 0.012 0.000 1.008 234 N HN 0.344 nan 8.380 nan 0.000 0.481 235 T N 0.289 114.883 114.554 0.068 0.000 2.777 235 T HA -0.108 4.243 4.350 0.003 0.000 0.266 235 T C 2.187 176.927 174.700 0.066 0.000 1.040 235 T CA 1.227 63.388 62.100 0.102 0.000 1.141 235 T CB -0.164 68.804 68.868 0.166 0.000 0.868 235 T HN 0.372 nan 8.240 nan 0.000 0.444 236 A N 1.520 124.369 122.820 0.048 0.000 1.883 236 A HA -0.080 4.242 4.320 0.003 0.000 0.217 236 A C 2.227 179.838 177.584 0.045 0.000 1.186 236 A CA 1.455 53.521 52.037 0.049 0.000 0.624 236 A CB -0.921 18.106 19.000 0.045 0.000 0.822 236 A HN 0.400 nan 8.150 nan 0.000 0.444 237 L N 0.173 121.417 121.223 0.034 0.000 2.012 237 L HA -0.179 4.162 4.340 0.003 0.000 0.210 237 L C 2.302 179.190 176.870 0.031 0.000 1.073 237 L CA 2.744 57.603 54.840 0.032 0.000 0.748 237 L CB -0.903 41.168 42.059 0.020 0.000 0.891 237 L HN 0.641 nan 8.230 nan 0.000 0.431 238 E N -0.516 119.702 120.200 0.030 0.000 2.058 238 E HA -0.260 4.092 4.350 0.003 0.000 0.194 238 E C 2.228 178.844 176.600 0.027 0.000 0.997 238 E CA 2.031 58.447 56.400 0.026 0.000 0.801 238 E CB -0.238 29.480 29.700 0.030 0.000 0.746 238 E HN 0.637 nan 8.360 nan 0.000 0.450 239 I N 0.201 120.790 120.570 0.031 0.000 2.286 239 I HA -0.224 3.948 4.170 0.003 0.000 0.245 239 I C 2.389 178.522 176.117 0.026 0.000 1.104 239 I CA 0.452 61.764 61.300 0.020 0.000 1.397 239 I CB -0.114 37.891 38.000 0.008 0.000 1.072 239 I HN 0.051 nan 8.210 nan 0.000 0.417 240 V N 1.385 121.322 119.914 0.038 0.000 2.282 240 V HA -0.315 3.807 4.120 0.003 0.000 0.249 240 V C 2.134 178.247 176.094 0.032 0.000 1.057 240 V CA 2.082 64.408 62.300 0.043 0.000 1.032 240 V CB -0.823 31.035 31.823 0.057 0.000 0.645 240 V HN 0.470 nan 8.190 nan 0.000 0.447 241 N N -0.196 118.521 118.700 0.027 0.000 2.309 241 N HA -0.042 4.700 4.740 0.003 0.000 0.182 241 N C 1.643 177.162 175.510 0.016 0.000 1.018 241 N CA 1.110 54.173 53.050 0.021 0.000 0.876 241 N CB -0.254 38.244 38.487 0.018 0.000 0.972 241 N HN 0.428 nan 8.380 nan 0.000 0.434 242 L N -0.958 120.274 121.223 0.016 0.000 2.209 242 L HA 0.059 4.400 4.340 0.003 0.000 0.207 242 L C 1.456 178.335 176.870 0.014 0.000 1.094 242 L CA 0.569 55.417 54.840 0.012 0.000 0.790 242 L CB 0.119 42.184 42.059 0.009 0.000 0.932 242 L HN 0.127 nan 8.230 nan 0.000 0.447 243 L N -2.468 118.767 121.223 0.020 0.000 3.731 243 L HA 0.710 5.051 4.340 0.003 0.000 0.195 243 L C -0.750 176.144 176.870 0.040 0.000 1.236 243 L CA 0.424 55.282 54.840 0.030 0.000 0.985 243 L CB 0.460 42.536 42.059 0.029 0.000 1.729 243 L HN -0.091 nan 8.230 nan 0.000 0.652 244 A N -0.926 121.930 122.820 0.060 0.000 2.467 244 A HA 0.602 4.923 4.320 0.003 0.000 0.301 244 A C -1.269 176.371 177.584 0.093 0.000 1.126 244 A CA 0.242 52.319 52.037 0.067 0.000 0.632 244 A CB 0.202 19.252 19.000 0.083 0.000 1.331 244 A HN 0.276 nan 8.150 nan 0.000 0.482 245 S N 1.244 117.005 115.700 0.100 0.000 2.537 245 S HA 0.431 4.903 4.470 0.003 0.000 0.286 245 S C -2.211 172.497 174.600 0.180 0.000 1.299 245 S CA -0.678 57.598 58.200 0.126 0.000 1.067 245 S CB -0.237 63.040 63.200 0.128 0.000 0.864 245 S HN 0.387 nan 8.310 nan 0.000 0.494 246 P HA 0.096 nan 4.420 nan 0.000 0.266 246 P C -0.358 177.004 177.300 0.105 0.000 1.193 246 P CA 0.250 63.359 63.100 0.015 0.000 0.770 246 P CB 0.039 31.740 31.700 0.002 0.000 0.836 247 Y N -0.892 119.406 120.300 -0.004 0.000 2.449 247 Y HA 0.209 4.760 4.550 0.002 0.000 0.278 247 Y C 1.270 177.161 175.900 -0.015 0.000 1.066 247 Y CA -0.224 57.871 58.100 -0.009 0.000 1.166 247 Y CB -0.795 37.658 38.460 -0.013 0.000 1.346 247 Y HN -0.039 nan 8.280 nan 0.000 0.562 248 V N 1.695 121.484 119.914 -0.208 0.000 2.255 248 V HA -0.174 3.948 4.120 0.003 0.000 0.243 248 V C 2.768 178.823 176.094 -0.064 0.000 1.038 248 V CA 2.460 64.698 62.300 -0.102 0.000 1.008 248 V CB -1.121 30.590 31.823 -0.185 0.000 0.645 248 V HN 0.545 nan 8.190 nan 0.000 0.449 249 A N 0.399 123.159 122.820 -0.100 0.000 1.902 249 A HA -0.082 4.240 4.320 0.003 0.000 0.217 249 A C 0.545 178.109 177.584 -0.035 0.000 1.181 249 A CA 1.855 53.847 52.037 -0.075 0.000 0.623 249 A CB -1.843 17.095 19.000 -0.103 0.000 0.818 249 A HN 0.529 nan 8.150 nan 0.000 0.443 250 P HA -0.175 nan 4.420 nan 0.000 0.215 250 P C 1.816 179.121 177.300 0.010 0.000 1.157 250 P CA 2.063 65.163 63.100 0.000 0.000 0.874 250 P CB -0.101 31.615 31.700 0.027 0.000 0.790 251 A N -0.046 122.792 122.820 0.030 0.000 1.883 251 A HA -0.172 4.150 4.320 0.003 0.000 0.217 251 A C 2.344 179.941 177.584 0.022 0.000 1.186 251 A CA 2.328 54.386 52.037 0.035 0.000 0.624 251 A CB -1.700 17.334 19.000 0.057 0.000 0.822 251 A HN 0.190 nan 8.150 nan 0.000 0.444 252 A N -0.149 122.676 122.820 0.009 0.000 1.883 252 A HA 0.084 4.406 4.320 0.003 0.000 0.217 252 A C 2.533 180.122 177.584 0.008 0.000 1.186 252 A CA 2.427 54.467 52.037 0.004 0.000 0.624 252 A CB -1.115 17.877 19.000 -0.014 0.000 0.822 252 A HN 1.144 nan 8.150 nan 0.000 0.444 253 A N -0.251 122.570 122.820 0.001 0.000 1.902 253 A HA -0.092 4.230 4.320 0.003 0.000 0.217 253 A C 2.115 179.708 177.584 0.016 0.000 1.181 253 A CA 1.614 53.653 52.037 0.004 0.000 0.623 253 A CB -0.624 18.369 19.000 -0.011 0.000 0.818 253 A HN 0.500 nan 8.150 nan 0.000 0.443 254 I N -0.072 120.507 120.570 0.015 0.000 2.226 254 I HA -0.215 3.957 4.170 0.003 0.000 0.245 254 I C 2.025 178.171 176.117 0.049 0.000 1.100 254 I CA 0.784 62.099 61.300 0.026 0.000 1.374 254 I CB -0.200 37.810 38.000 0.017 0.000 1.057 254 I HN 0.231 nan 8.210 nan 0.000 0.413 255 I N 0.556 121.152 120.570 0.044 0.000 2.315 255 I HA -0.242 3.930 4.170 0.003 0.000 0.248 255 I C 2.521 178.673 176.117 0.058 0.000 1.117 255 I CA 1.419 62.751 61.300 0.053 0.000 1.404 255 I CB -1.315 36.710 38.000 0.042 0.000 1.071 255 I HN 0.396 nan 8.210 nan 0.000 0.419 256 E N 0.931 121.159 120.200 0.047 0.000 2.077 256 E HA -0.236 4.116 4.350 0.003 0.000 0.193 256 E C 2.324 178.964 176.600 0.068 0.000 0.989 256 E CA 1.324 57.753 56.400 0.047 0.000 0.800 256 E CB -0.016 29.705 29.700 0.034 0.000 0.746 256 E HN 0.375 nan 8.360 nan 0.000 0.452 257 M N 0.427 120.076 119.600 0.082 0.000 2.086 257 M HA -0.135 4.346 4.480 0.003 0.000 0.261 257 M C 2.483 178.891 176.300 0.180 0.000 1.067 257 M CA 1.754 57.129 55.300 0.125 0.000 1.116 257 M CB -0.199 32.476 32.600 0.125 0.000 1.348 257 M HN 0.239 nan 8.290 nan 0.000 0.407 258 A N -0.243 122.681 122.820 0.173 0.000 1.902 258 A HA -0.216 4.106 4.320 0.003 0.000 0.217 258 A C 2.025 179.718 177.584 0.182 0.000 1.181 258 A CA 1.935 54.101 52.037 0.215 0.000 0.623 258 A CB -0.816 18.284 19.000 0.166 0.000 0.818 258 A HN 0.572 nan 8.150 nan 0.000 0.443 259 E N -0.477 119.793 120.200 0.115 0.000 2.110 259 E HA -0.164 4.188 4.350 0.003 0.000 0.193 259 E C 2.176 178.807 176.600 0.052 0.000 0.988 259 E CA 1.140 57.585 56.400 0.075 0.000 0.804 259 E CB -0.145 29.585 29.700 0.051 0.000 0.745 259 E HN 0.541 nan 8.360 nan 0.000 0.458 260 S N -0.790 114.946 115.700 0.060 0.000 2.383 260 S HA -0.205 4.266 4.470 0.003 0.000 0.229 260 S C 1.707 176.306 174.600 -0.002 0.000 1.030 260 S CA 1.313 59.532 58.200 0.030 0.000 1.002 260 S CB -0.379 62.849 63.200 0.047 0.000 0.829 260 S HN 0.502 nan 8.310 nan 0.000 0.467 261 Y N 1.711 121.934 120.300 -0.128 0.000 2.109 261 Y HA 0.032 4.584 4.550 0.002 0.000 0.285 261 Y C 1.924 177.730 175.900 -0.157 0.000 1.131 261 Y CA 1.659 59.601 58.100 -0.263 0.000 1.121 261 Y CB -0.545 37.611 38.460 -0.507 0.000 0.987 261 Y HN 0.199 nan 8.280 nan 0.000 0.495 262 L N 0.179 121.366 121.223 -0.060 0.000 2.131 262 L HA -0.206 4.136 4.340 0.003 0.000 0.210 262 L C 1.750 178.536 176.870 -0.139 0.000 1.092 262 L CA 1.679 56.452 54.840 -0.111 0.000 0.759 262 L CB -0.382 41.705 42.059 0.047 0.000 0.903 262 L HN 0.175 nan 8.230 nan 0.000 0.435 263 K N -0.807 119.535 120.400 -0.097 0.000 2.373 263 K HA 0.035 4.356 4.320 0.003 0.000 0.202 263 K C -0.144 176.396 176.600 -0.100 0.000 1.025 263 K CA -0.080 56.158 56.287 -0.082 0.000 1.115 263 K CB 0.308 32.785 32.500 -0.039 0.000 0.858 263 K HN -0.019 nan 8.250 nan 0.000 0.525 264 D N 1.392 121.702 120.400 -0.151 0.000 2.697 264 D HA -0.197 4.444 4.640 0.003 0.000 0.235 264 D C 0.315 176.570 176.300 -0.075 0.000 1.167 264 D CA 0.386 54.304 54.000 -0.137 0.000 0.656 264 D CB -1.175 39.541 40.800 -0.141 0.000 1.025 264 D HN 0.340 nan 8.370 nan 0.000 0.419 265 I N 0.390 120.928 120.570 -0.053 0.000 2.716 265 I HA -0.087 4.084 4.170 0.003 0.000 0.259 265 I C 1.481 177.587 176.117 -0.019 0.000 1.172 265 I CA 0.536 61.820 61.300 -0.027 0.000 1.478 265 I CB -0.205 37.788 38.000 -0.012 0.000 1.104 265 I HN 0.187 nan 8.210 nan 0.000 0.439 266 K N 1.492 121.880 120.400 -0.020 0.000 3.125 266 K HA -0.155 4.167 4.320 0.003 0.000 0.268 266 K C -0.290 176.314 176.600 0.007 0.000 1.078 266 K CA 0.434 56.716 56.287 -0.008 0.000 0.775 266 K CB -1.549 30.944 32.500 -0.012 0.000 1.253 266 K HN 0.363 nan 8.250 nan 0.000 0.486 267 K N 0.816 121.224 120.400 0.014 0.000 2.355 267 K HA 0.152 4.474 4.320 0.003 0.000 0.270 267 K C 0.408 177.026 176.600 0.030 0.000 1.003 267 K CA -0.185 56.116 56.287 0.023 0.000 0.957 267 K CB 0.893 33.410 32.500 0.028 0.000 0.939 267 K HN -0.062 nan 8.250 nan 0.000 0.482 268 V N 5.439 125.372 119.914 0.032 0.000 2.408 268 V HA 0.232 4.354 4.120 0.003 0.000 0.267 268 V C -0.023 176.095 176.094 0.040 0.000 1.047 268 V CA -0.337 61.985 62.300 0.036 0.000 0.937 268 V CB 0.052 31.896 31.823 0.037 0.000 0.999 268 V HN 0.518 nan 8.190 nan 0.000 0.472 269 L N 5.136 126.386 121.223 0.045 0.000 2.408 269 L HA 0.549 4.891 4.340 0.003 0.000 0.268 269 L C -0.504 176.393 176.870 0.045 0.000 0.986 269 L CA -0.927 53.940 54.840 0.045 0.000 0.820 269 L CB 2.452 44.543 42.059 0.055 0.000 1.303 269 L HN 0.292 nan 8.230 nan 0.000 0.411 270 V N 1.946 121.881 119.914 0.035 0.000 2.439 270 V HA 0.231 4.352 4.120 0.003 0.000 0.271 270 V C -0.077 176.037 176.094 0.033 0.000 1.040 270 V CA 0.006 62.325 62.300 0.033 0.000 1.002 270 V CB 0.463 32.297 31.823 0.018 0.000 1.000 270 V HN 0.805 nan 8.190 nan 0.000 0.477 271 C N 2.934 122.259 119.300 0.043 0.000 3.171 271 C HA 0.542 5.004 4.460 0.003 0.000 0.308 271 C C 0.475 175.495 174.990 0.051 0.000 1.334 271 C CA -0.880 58.163 59.018 0.041 0.000 1.473 271 C CB 2.032 29.806 27.740 0.058 0.000 1.866 271 C HN 0.717 nan 8.230 nan 0.000 0.465 272 S N 0.901 116.636 115.700 0.059 0.000 2.505 272 S HA 0.575 5.046 4.470 0.003 0.000 0.276 272 S C -0.233 174.477 174.600 0.184 0.000 1.274 272 S CA 0.355 58.623 58.200 0.113 0.000 1.053 272 S CB 0.191 63.459 63.200 0.115 0.000 0.919 272 S HN 0.852 nan 8.310 nan 0.000 0.490 273 T N 4.045 118.646 114.554 0.079 0.000 2.868 273 T HA 0.404 4.756 4.350 0.003 0.000 0.306 273 T C -1.090 173.123 174.700 -0.812 0.000 1.224 273 T CA -0.735 61.242 62.100 -0.206 0.000 1.012 273 T CB 0.845 69.640 68.868 -0.121 0.000 1.221 273 T HN 0.557 nan 8.240 nan 0.000 0.499 274 L N 4.215 124.489 121.223 -1.583 0.000 2.584 274 L HA 0.357 4.699 4.340 0.003 0.000 0.272 274 L C -0.687 175.867 176.870 -0.525 0.000 1.195 274 L CA 0.558 54.559 54.840 -1.398 0.000 0.920 274 L CB -0.324 41.010 42.059 -1.209 0.000 1.173 274 L HN 0.519 nan 8.230 nan 0.000 0.489 275 L N 6.319 127.367 121.223 -0.292 0.000 2.290 275 L HA 0.312 4.654 4.340 0.003 0.000 0.284 275 L C 0.375 177.217 176.870 -0.047 0.000 1.078 275 L CA -0.151 54.651 54.840 -0.063 0.000 0.815 275 L CB 0.633 42.757 42.059 0.108 0.000 1.162 275 L HN 0.663 nan 8.230 nan 0.000 0.435 276 E N 2.620 122.797 120.200 -0.039 0.000 3.582 276 E HA 0.306 4.658 4.350 0.003 0.000 0.217 276 E C 0.780 177.368 176.600 -0.020 0.000 1.092 276 E CA 0.086 56.470 56.400 -0.027 0.000 1.365 276 E CB 0.983 30.657 29.700 -0.043 0.000 1.278 276 E HN 0.997 nan 8.360 nan 0.000 0.439 277 G N 0.956 109.755 108.800 -0.001 0.000 2.253 277 G HA2 -0.256 3.706 3.960 0.003 0.000 0.209 277 G HA3 -0.256 3.706 3.960 0.003 0.000 0.209 277 G C 0.285 175.147 174.900 -0.062 0.000 0.997 277 G CA -0.679 44.405 45.100 -0.028 0.000 0.640 277 G HN 0.284 nan 8.290 nan 0.000 0.496 278 Q N -0.451 119.308 119.800 -0.069 0.000 2.330 278 Q HA 0.510 4.851 4.340 0.003 0.000 0.279 278 Q C 0.698 176.638 176.000 -0.100 0.000 1.024 278 Q CA 0.423 56.094 55.803 -0.220 0.000 0.900 278 Q CB -0.063 28.529 28.738 -0.244 0.000 1.221 278 Q HN 0.651 nan 8.270 nan 0.000 0.396 279 Y N 0.084 120.272 120.300 -0.188 0.000 4.753 279 Y HA -0.305 4.247 4.550 0.002 0.000 0.232 279 Y C 1.187 176.959 175.900 -0.214 0.000 1.029 279 Y CA 1.099 59.045 58.100 -0.255 0.000 1.996 279 Y CB -1.917 36.200 38.460 -0.572 0.000 1.602 279 Y HN 0.969 nan 8.280 nan 0.000 0.621 280 G N -1.092 107.633 108.800 -0.124 0.000 2.132 280 G HA2 -0.267 3.694 3.960 0.003 0.000 0.234 280 G HA3 -0.267 3.694 3.960 0.003 0.000 0.234 280 G C -0.287 174.398 174.900 -0.360 0.000 0.989 280 G CA 0.137 45.091 45.100 -0.244 0.000 0.676 280 G HN 0.684 nan 8.290 nan 0.000 0.522 281 H N 0.082 119.206 119.070 0.091 0.000 2.538 281 H HA 0.724 5.281 4.556 0.003 0.000 0.353 281 H C -0.213 175.159 175.328 0.074 0.000 1.109 281 H CA 0.243 56.356 56.048 0.109 0.000 1.192 281 H CB 2.141 32.015 29.762 0.186 0.000 1.555 281 H HN 0.246 nan 8.280 nan 0.000 0.518 282 S N 2.091 117.897 115.700 0.176 0.000 2.697 282 S HA 0.357 4.828 4.470 0.003 0.000 0.289 282 S C -0.224 174.444 174.600 0.113 0.000 1.149 282 S CA -1.016 57.247 58.200 0.106 0.000 0.850 282 S CB 2.084 65.321 63.200 0.063 0.000 1.151 282 S HN 0.767 nan 8.310 nan 0.000 0.491 286 F N 3.814 123.754 119.950 -0.017 0.000 2.399 286 F HA 0.850 5.378 4.527 0.002 0.000 0.334 286 F C 0.911 176.685 175.800 -0.043 0.000 1.097 286 F CA -0.121 57.857 58.000 -0.037 0.000 1.076 286 F CB 1.796 40.759 39.000 -0.061 0.000 1.162 286 F HN 0.450 nan 8.300 nan 0.000 0.495 287 G N 0.272 109.131 108.800 0.099 0.000 2.692 287 G HA2 0.514 4.475 3.960 0.003 0.000 0.291 287 G HA3 0.514 4.475 3.960 0.003 0.000 0.291 287 G C -1.067 173.852 174.900 0.032 0.000 1.423 287 G CA -0.767 44.335 45.100 0.004 0.000 0.843 287 G HN 0.854 nan 8.290 nan 0.000 0.486 288 G N -0.690 108.080 108.800 -0.049 0.000 2.355 288 G HA2 0.538 4.499 3.960 0.003 0.000 0.276 288 G HA3 0.538 4.499 3.960 0.003 0.000 0.276 288 G C -0.281 174.666 174.900 0.079 0.000 1.198 288 G CA 0.384 45.483 45.100 -0.001 0.000 0.876 288 G HN 0.819 nan 8.290 nan 0.000 0.478 289 T N 3.164 117.779 114.554 0.103 0.000 2.885 289 T HA 0.570 4.921 4.350 0.003 0.000 0.322 289 T C -2.921 171.835 174.700 0.092 0.000 1.387 289 T CA -0.967 61.220 62.100 0.146 0.000 1.041 289 T CB 2.280 71.316 68.868 0.280 0.000 1.287 289 T HN 0.313 nan 8.240 nan 0.000 0.491 290 P HA 0.414 nan 4.420 nan 0.000 0.268 290 P C -1.140 176.193 177.300 0.055 0.000 1.205 290 P CA -0.225 62.907 63.100 0.052 0.000 0.771 290 P CB 0.377 32.099 31.700 0.038 0.000 0.858 291 L N 0.801 122.055 121.223 0.050 0.000 2.600 291 L HA 0.677 5.019 4.340 0.003 0.000 0.257 291 L C -1.055 175.843 176.870 0.047 0.000 1.048 291 L CA -1.293 53.575 54.840 0.047 0.000 0.869 291 L CB 0.898 42.989 42.059 0.053 0.000 1.482 291 L HN 0.012 nan 8.230 nan 0.000 0.408 292 V N 2.552 122.491 119.914 0.042 0.000 2.370 292 V HA 0.521 4.643 4.120 0.003 0.000 0.283 292 V C -0.352 175.767 176.094 0.042 0.000 1.023 292 V CA -0.305 62.017 62.300 0.036 0.000 0.857 292 V CB 1.338 33.175 31.823 0.022 0.000 0.985 292 V HN 0.509 nan 8.190 nan 0.000 0.443 293 I N 4.880 125.476 120.570 0.043 0.000 2.307 293 I HA 0.629 4.801 4.170 0.003 0.000 0.289 293 I C 0.752 176.865 176.117 -0.007 0.000 1.021 293 I CA 0.267 61.589 61.300 0.037 0.000 1.224 293 I CB 0.851 38.894 38.000 0.071 0.000 1.376 293 I HN 0.708 nan 8.210 nan 0.000 0.470 294 G N 3.423 112.202 108.800 -0.035 0.000 3.108 294 G HA2 0.503 4.464 3.960 0.003 0.000 0.268 294 G HA3 0.503 4.464 3.960 0.003 0.000 0.268 294 G C 0.777 175.570 174.900 -0.178 0.000 1.361 294 G CA -0.207 44.843 45.100 -0.083 0.000 1.047 294 G HN 0.588 nan 8.290 nan 0.000 0.540 295 G N -1.189 107.462 108.800 -0.247 0.000 2.498 295 G HA2 -0.006 3.956 3.960 0.003 0.000 0.219 295 G HA3 -0.006 3.956 3.960 0.003 0.000 0.219 295 G C 1.476 176.167 174.900 -0.347 0.000 1.119 295 G CA 2.007 46.842 45.100 -0.441 0.000 0.766 295 G HN 1.048 nan 8.290 nan 0.000 0.552 296 T N -3.006 111.476 114.554 -0.120 0.000 3.086 296 T HA 0.487 4.838 4.350 0.003 0.000 0.250 296 T C 1.269 176.048 174.700 0.131 0.000 1.074 296 T CA 0.855 62.964 62.100 0.015 0.000 0.988 296 T CB 0.385 69.262 68.868 0.016 0.000 0.988 296 T HN 1.344 nan 8.240 nan 0.000 0.530 297 G N 1.048 109.921 108.800 0.122 0.000 2.443 297 G HA2 -0.099 3.863 3.960 0.003 0.000 0.209 297 G HA3 -0.099 3.863 3.960 0.003 0.000 0.209 297 G C -0.719 174.222 174.900 0.068 0.000 1.176 297 G CA -0.526 44.602 45.100 0.045 0.000 1.074 297 G HN 0.630 nan 8.290 nan 0.000 0.577 298 V N 2.692 122.708 119.914 0.171 0.000 2.421 298 V HA 0.331 4.453 4.120 0.003 0.000 0.271 298 V C 0.852 176.987 176.094 0.068 0.000 1.031 298 V CA 0.594 62.967 62.300 0.122 0.000 1.032 298 V CB 0.394 32.291 31.823 0.123 0.000 1.009 298 V HN 0.594 nan 8.190 nan 0.000 0.477 302 V N 3.733 123.647 119.914 -0.001 0.000 2.347 302 V HA 0.494 4.615 4.120 0.003 0.000 0.280 302 V C -0.214 175.874 176.094 -0.009 0.000 1.021 302 V CA -0.418 61.882 62.300 0.000 0.000 0.847 302 V CB 1.178 32.991 31.823 -0.018 0.000 0.990 302 V HN 0.586 nan 8.190 nan 0.000 0.444 303 I N 4.135 124.710 120.570 0.008 0.000 2.315 303 I HA 0.334 4.506 4.170 0.003 0.000 0.291 303 I C 0.469 176.577 176.117 -0.015 0.000 1.006 303 I CA -0.081 61.216 61.300 -0.004 0.000 1.265 303 I CB 1.178 39.188 38.000 0.018 0.000 1.387 303 I HN 0.637 nan 8.210 nan 0.000 0.475 304 E N 7.459 127.593 120.200 -0.110 0.000 2.089 304 E HA 0.318 4.670 4.350 0.003 0.000 0.284 304 E C -0.695 175.804 176.600 -0.168 0.000 1.023 304 E CA -0.665 55.562 56.400 -0.289 0.000 0.819 304 E CB 0.832 30.224 29.700 -0.512 0.000 1.076 304 E HN 0.518 nan 8.360 nan 0.000 0.396 305 L N 3.923 125.142 121.223 -0.007 0.000 2.483 305 L HA -0.023 4.318 4.340 0.003 0.000 0.276 305 L C 0.638 177.534 176.870 0.044 0.000 1.213 305 L CA 0.460 55.330 54.840 0.050 0.000 0.843 305 L CB 0.332 42.392 42.059 0.001 0.000 1.107 305 L HN 0.557 nan 8.230 nan 0.000 0.487 306 Q N 3.545 123.414 119.800 0.114 0.000 3.006 306 Q HA 0.330 4.672 4.340 0.003 0.000 0.260 306 Q C -0.741 175.350 176.000 0.152 0.000 1.356 306 Q CA -0.198 55.656 55.803 0.085 0.000 1.070 306 Q CB 0.280 29.059 28.738 0.068 0.000 1.507 306 Q HN 0.448 nan 8.270 nan 0.000 0.568 307 L N 1.466 122.777 121.223 0.147 0.000 2.461 307 L HA 0.088 4.430 4.340 0.003 0.000 0.272 307 L C 0.775 177.717 176.870 0.120 0.000 1.197 307 L CA -0.510 54.431 54.840 0.169 0.000 0.836 307 L CB -0.040 42.108 42.059 0.148 0.000 1.105 307 L HN 0.515 nan 8.230 nan 0.000 0.477 308 N N 1.551 120.324 118.700 0.123 0.000 2.327 308 N HA 0.228 4.969 4.740 0.003 0.000 0.257 308 N C 0.704 176.262 175.510 0.080 0.000 1.281 308 N CA 0.009 53.110 53.050 0.085 0.000 0.942 308 N CB 0.416 38.949 38.487 0.076 0.000 1.199 308 N HN 0.613 nan 8.380 nan 0.000 0.532 309 A N -0.223 122.635 122.820 0.063 0.000 1.908 309 A HA -0.220 4.102 4.320 0.003 0.000 0.218 309 A C 1.812 179.438 177.584 0.071 0.000 1.181 309 A CA 1.840 53.913 52.037 0.059 0.000 0.627 309 A CB -1.059 17.968 19.000 0.045 0.000 0.818 309 A HN 0.821 nan 8.150 nan 0.000 0.445 310 E N 0.135 120.378 120.200 0.072 0.000 2.106 310 E HA -0.138 4.214 4.350 0.003 0.000 0.192 310 E C 1.888 178.543 176.600 0.091 0.000 0.984 310 E CA 1.447 57.892 56.400 0.075 0.000 0.806 310 E CB -0.250 29.492 29.700 0.071 0.000 0.750 310 E HN 0.780 nan 8.360 nan 0.000 0.458 311 E N 0.583 120.847 120.200 0.107 0.000 2.106 311 E HA -0.207 4.145 4.350 0.003 0.000 0.192 311 E C 1.928 178.612 176.600 0.140 0.000 0.984 311 E CA 1.277 57.752 56.400 0.125 0.000 0.806 311 E CB -0.063 29.726 29.700 0.148 0.000 0.750 311 E HN 0.061 nan 8.360 nan 0.000 0.458 312 K N 0.899 121.379 120.400 0.132 0.000 2.057 312 K HA -0.094 4.227 4.320 0.003 0.000 0.206 312 K C 1.967 178.675 176.600 0.180 0.000 1.050 312 K CA 1.842 58.222 56.287 0.155 0.000 0.935 312 K CB -0.481 32.086 32.500 0.113 0.000 0.715 312 K HN -0.080 nan 8.250 nan 0.000 0.439 313 T N 1.536 116.168 114.554 0.129 0.000 2.665 313 T HA -0.132 4.220 4.350 0.003 0.000 0.268 313 T C 1.548 176.311 174.700 0.105 0.000 1.035 313 T CA 1.656 63.822 62.100 0.110 0.000 1.151 313 T CB -0.176 68.739 68.868 0.078 0.000 0.862 313 T HN 0.246 nan 8.240 nan 0.000 0.438 314 K N 0.533 120.989 120.400 0.094 0.000 2.063 314 K HA -0.060 4.262 4.320 0.003 0.000 0.208 314 K C 2.012 178.639 176.600 0.047 0.000 1.048 314 K CA 1.151 57.471 56.287 0.057 0.000 0.928 314 K CB -0.786 31.741 32.500 0.044 0.000 0.713 314 K HN 0.377 nan 8.250 nan 0.000 0.442 315 F N 2.787 122.713 119.950 -0.039 0.000 2.102 315 F HA -0.228 4.300 4.527 0.002 0.000 0.298 315 F C 1.870 177.633 175.800 -0.061 0.000 1.105 315 F CA 1.604 59.548 58.000 -0.093 0.000 1.239 315 F CB -0.065 38.862 39.000 -0.122 0.000 0.991 315 F HN 0.047 nan 8.300 nan 0.000 0.474 316 D N 0.418 120.994 120.400 0.294 0.000 2.106 316 D HA -0.228 4.413 4.640 0.003 0.000 0.191 316 D C 2.107 178.430 176.300 0.038 0.000 0.997 316 D CA 1.892 56.034 54.000 0.238 0.000 0.834 316 D CB -0.599 40.353 40.800 0.253 0.000 0.956 316 D HN 0.452 nan 8.370 nan 0.000 0.448 317 E N 0.444 120.652 120.200 0.013 0.000 2.130 317 E HA -0.181 4.171 4.350 0.003 0.000 0.196 317 E C 2.053 178.587 176.600 -0.110 0.000 0.998 317 E CA 1.110 57.488 56.400 -0.037 0.000 0.806 317 E CB -0.078 29.607 29.700 -0.024 0.000 0.738 317 E HN 0.248 nan 8.360 nan 0.000 0.459 318 A N 0.794 123.498 122.820 -0.193 0.000 1.855 318 A HA -0.127 4.194 4.320 0.003 0.000 0.215 318 A C 2.509 179.925 177.584 -0.280 0.000 1.191 318 A CA 1.133 53.005 52.037 -0.276 0.000 0.613 318 A CB -0.635 18.100 19.000 -0.441 0.000 0.829 318 A HN 0.121 nan 8.150 nan 0.000 0.442 319 V N 0.032 119.735 119.914 -0.353 0.000 2.407 319 V HA -0.240 3.881 4.120 0.003 0.000 0.248 319 V C 3.051 179.042 176.094 -0.171 0.000 1.055 319 V CA 1.836 63.947 62.300 -0.314 0.000 1.049 319 V CB -1.241 30.259 31.823 -0.539 0.000 0.662 319 V HN 0.617 nan 8.190 nan 0.000 0.455 320 A N 0.151 122.899 122.820 -0.120 0.000 1.908 320 A HA -0.293 4.029 4.320 0.003 0.000 0.218 320 A C 2.209 179.756 177.584 -0.061 0.000 1.181 320 A CA 2.247 54.252 52.037 -0.053 0.000 0.627 320 A CB -0.513 18.475 19.000 -0.020 0.000 0.818 320 A HN 0.577 nan 8.150 nan 0.000 0.445 321 E N -0.306 119.844 120.200 -0.084 0.000 2.106 321 E HA -0.106 4.245 4.350 0.003 0.000 0.192 321 E C 1.978 178.528 176.600 -0.082 0.000 0.984 321 E CA 1.955 58.306 56.400 -0.082 0.000 0.806 321 E CB -0.632 29.012 29.700 -0.094 0.000 0.750 321 E HN 0.516 nan 8.360 nan 0.000 0.458 322 T N 0.717 115.215 114.554 -0.094 0.000 2.684 322 T HA -0.155 4.196 4.350 0.003 0.000 0.267 322 T C 1.706 176.376 174.700 -0.051 0.000 1.036 322 T CA 1.725 63.780 62.100 -0.075 0.000 1.148 322 T CB -0.208 68.611 68.868 -0.081 0.000 0.863 322 T HN 0.191 nan 8.240 nan 0.000 0.436 323 K N 0.566 120.941 120.400 -0.041 0.000 2.057 323 K HA -0.062 4.259 4.320 0.003 0.000 0.207 323 K C 2.574 179.162 176.600 -0.021 0.000 1.049 323 K CA 0.965 57.243 56.287 -0.015 0.000 0.931 323 K CB -0.154 32.346 32.500 0.000 0.000 0.714 323 K HN 0.181 nan 8.250 nan 0.000 0.440 324 R N 0.960 121.439 120.500 -0.035 0.000 2.083 324 R HA -0.127 4.214 4.340 0.003 0.000 0.237 324 R C 2.235 178.499 176.300 -0.060 0.000 1.137 324 R CA 1.756 57.829 56.100 -0.044 0.000 0.951 324 R CB -0.107 30.161 30.300 -0.053 0.000 0.851 324 R HN 0.178 nan 8.270 nan 0.000 0.434 325 M N 0.115 119.673 119.600 -0.070 0.000 2.175 325 M HA -0.134 4.347 4.480 0.003 0.000 0.264 325 M C 2.381 178.636 176.300 -0.076 0.000 1.063 325 M CA 1.497 56.746 55.300 -0.085 0.000 1.119 325 M CB -0.255 32.292 32.600 -0.089 0.000 1.377 325 M HN 0.107 nan 8.290 nan 0.000 0.415 326 K N 1.015 121.382 120.400 -0.054 0.000 2.097 326 K HA -0.083 4.238 4.320 0.003 0.000 0.206 326 K C 1.790 178.370 176.600 -0.033 0.000 1.049 326 K CA 1.375 57.636 56.287 -0.043 0.000 0.933 326 K CB -0.043 32.447 32.500 -0.015 0.000 0.717 326 K HN 0.267 nan 8.250 nan 0.000 0.442 327 A N 0.509 123.320 122.820 -0.015 0.000 2.209 327 A HA 0.030 4.352 4.320 0.003 0.000 0.212 327 A C 1.508 179.101 177.584 0.015 0.000 1.158 327 A CA 0.660 52.705 52.037 0.014 0.000 0.742 327 A CB -0.227 18.785 19.000 0.020 0.000 0.790 327 A HN 0.315 nan 8.150 nan 0.000 0.472 328 L N -0.126 121.075 121.223 -0.036 0.000 2.667 328 L HA 0.181 4.522 4.340 0.003 0.000 0.232 328 L C 1.792 178.624 176.870 -0.064 0.000 1.138 328 L CA -0.022 54.796 54.840 -0.037 0.000 0.921 328 L CB -0.143 41.838 42.059 -0.131 0.000 1.180 328 L HN 0.591 nan 8.230 nan 0.000 0.487 329 I N -3.245 117.240 120.570 -0.142 0.000 2.756 329 I HA -0.186 3.986 4.170 0.003 0.000 0.262 329 I C 1.061 176.920 176.117 -0.430 0.000 1.225 329 I CA 1.569 62.686 61.300 -0.304 0.000 1.472 329 I CB -0.436 37.328 38.000 -0.394 0.000 1.094 329 I HN 0.286 nan 8.210 nan 0.000 0.454 330 H N -0.871 118.222 119.070 0.038 0.000 2.567 330 H HA 0.305 4.863 4.556 0.003 0.000 0.267 330 H C 0.080 175.478 175.328 0.117 0.000 1.148 330 H CA -0.377 55.712 56.048 0.069 0.000 1.031 330 H CB 0.019 29.823 29.762 0.069 0.000 1.691 330 H HN 0.307 nan 8.280 nan 0.000 0.588 331 H N 0.485 119.578 119.070 0.038 0.000 2.629 331 H HA 0.176 4.734 4.556 0.003 0.000 0.357 331 H C -0.514 174.770 175.328 -0.073 0.000 1.121 331 H CA 0.488 56.547 56.048 0.018 0.000 1.406 331 H CB 0.752 30.491 29.762 -0.037 0.000 1.456 331 H HN 0.441 nan 8.280 nan 0.000 0.579 332 H N 0.000 118.768 119.070 -0.503 0.000 2.539 332 H HA 0.000 4.558 4.556 0.003 0.000 0.296 332 H CA 0.000 55.875 56.048 -0.288 0.000 1.023 332 H CB 0.000 29.663 29.762 -0.165 0.000 1.292 332 H HN 0.000 nan 8.280 nan 0.000 0.496