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 1iu8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKILLTGFEP FGGDDKNPTM DIVEALSERI PEVVGEILPV SFKRAREKLL DATA SEQUENCE KVLDDVRPDI TINLGLAPGR THISVERVAV NMIDARIPDN DGEQPKDEPI DATA SEQUENCE VEGGPAAYFA TIPTREIVEE MKKNGIPAVL SYTAGTYLCN FAMYLTLHTS DATA SEQUENCE ATKGYPKIAG FIHVPYTPDQ VLEKKNTPSM SLDLEIKGVE IAIRVAQSAL DATA SEQUENCE HSSQLR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 K N 5.687 126.078 120.400 -0.014 0.000 2.376 2 K HA 0.802 5.122 4.320 0.000 0.000 0.257 2 K C -1.254 175.334 176.600 -0.021 0.000 0.939 2 K CA -0.557 55.716 56.287 -0.022 0.000 0.809 2 K CB 2.038 34.519 32.500 -0.031 0.000 1.121 2 K HN 0.700 nan 8.250 nan 0.000 0.425 3 I N 4.047 124.602 120.570 -0.025 0.000 2.389 3 I HA 0.233 4.403 4.170 0.000 0.000 0.288 3 I C -0.964 175.131 176.117 -0.036 0.000 0.999 3 I CA -1.131 60.152 61.300 -0.028 0.000 1.129 3 I CB 1.423 39.406 38.000 -0.027 0.000 1.288 3 I HN 0.337 nan 8.210 nan 0.000 0.444 4 L N 7.875 129.074 121.223 -0.039 0.000 2.275 4 L HA 0.556 4.896 4.340 0.000 0.000 0.288 4 L C -1.221 175.610 176.870 -0.066 0.000 1.046 4 L CA -0.297 54.513 54.840 -0.050 0.000 0.805 4 L CB 1.302 43.335 42.059 -0.044 0.000 1.193 4 L HN 0.505 nan 8.230 nan 0.000 0.426 5 L N 5.312 126.489 121.223 -0.076 0.000 2.325 5 L HA 0.683 5.023 4.340 0.000 0.000 0.281 5 L C -0.154 176.645 176.870 -0.120 0.000 1.004 5 L CA 0.117 54.898 54.840 -0.098 0.000 0.823 5 L CB 1.654 43.664 42.059 -0.081 0.000 1.236 5 L HN 0.857 nan 8.230 nan 0.000 0.415 6 T N 1.291 115.747 114.554 -0.164 0.000 2.918 6 T HA 0.968 5.318 4.350 0.000 0.000 0.286 6 T C 0.000 174.557 174.700 -0.239 0.000 1.026 6 T CA -0.230 61.746 62.100 -0.207 0.000 1.031 6 T CB 1.852 70.574 68.868 -0.243 0.000 1.046 6 T HN 0.771 nan 8.240 nan 0.000 0.479 7 G N 0.162 108.808 108.800 -0.257 0.000 3.022 7 G HA2 0.741 4.702 3.960 0.000 0.000 0.284 7 G HA3 0.741 4.702 3.960 0.000 0.000 0.284 7 G C -1.925 172.792 174.900 -0.304 0.000 1.375 7 G CA -1.070 43.927 45.100 -0.171 0.000 0.902 7 G HN 0.640 nan 8.290 nan 0.000 0.538 8 F N -0.069 119.897 119.950 0.027 0.000 2.599 8 F HA 0.403 4.930 4.527 0.000 0.000 0.311 8 F C 0.526 176.375 175.800 0.083 0.000 1.076 8 F CA -0.813 57.209 58.000 0.038 0.000 0.937 8 F CB 2.341 41.355 39.000 0.024 0.000 1.282 8 F HN 0.721 nan 8.300 nan 0.000 0.460 9 E N 1.737 122.127 120.200 0.318 0.000 2.376 9 E HA 0.399 4.749 4.350 0.000 0.000 0.254 9 E C -2.751 174.042 176.600 0.322 0.000 1.213 9 E CA -1.885 54.657 56.400 0.237 0.000 0.945 9 E CB 0.089 29.892 29.700 0.173 0.000 1.057 9 E HN 0.122 nan 8.360 nan 0.000 0.479 10 P HA 0.100 nan 4.420 nan 0.000 0.269 10 P C -1.090 176.424 177.300 0.357 0.000 1.209 10 P CA 0.147 63.405 63.100 0.264 0.000 0.776 10 P CB 0.170 31.955 31.700 0.142 0.000 0.876 11 F N -2.422 117.584 119.950 0.093 0.000 2.779 11 F HA 0.649 5.176 4.527 0.000 0.000 0.316 11 F C 0.719 176.565 175.800 0.076 0.000 1.164 11 F CA -0.766 57.285 58.000 0.085 0.000 0.924 11 F CB 0.212 39.272 39.000 0.100 0.000 1.348 11 F HN 0.519 nan 8.300 nan 0.000 0.467 12 G N 0.251 109.097 108.800 0.077 0.000 2.296 12 G HA2 0.242 4.202 3.960 0.000 0.000 0.282 12 G HA3 0.242 4.202 3.960 0.000 0.000 0.282 12 G C 1.253 176.094 174.900 -0.098 0.000 1.014 12 G CA 1.449 46.518 45.100 -0.052 0.000 0.812 12 G HN 2.745 nan 8.290 nan 0.000 0.508 13 G N -1.462 107.305 108.800 -0.055 0.000 2.313 13 G HA2 -0.225 3.736 3.960 0.000 0.000 0.215 13 G HA3 -0.225 3.736 3.960 0.000 0.000 0.215 13 G C 0.082 174.950 174.900 -0.053 0.000 1.023 13 G CA 0.443 45.517 45.100 -0.044 0.000 0.626 13 G HN 0.782 nan 8.290 nan 0.000 0.503 14 D N 1.625 121.970 120.400 -0.092 0.000 2.350 14 D HA 0.410 5.050 4.640 0.000 0.000 0.249 14 D C 0.749 177.036 176.300 -0.022 0.000 1.119 14 D CA 0.560 54.525 54.000 -0.059 0.000 0.886 14 D CB 1.235 42.012 40.800 -0.038 0.000 1.195 14 D HN 0.502 nan 8.370 nan 0.000 0.437 15 D N 0.168 120.567 120.400 -0.002 0.000 2.328 15 D HA -0.007 4.633 4.640 0.000 0.000 0.221 15 D C 0.293 176.618 176.300 0.042 0.000 1.072 15 D CA 0.080 54.093 54.000 0.021 0.000 0.850 15 D CB 0.398 41.206 40.800 0.013 0.000 0.922 15 D HN 0.071 nan 8.370 nan 0.000 0.516 16 K N 0.328 120.759 120.400 0.053 0.000 2.527 16 K HA 0.311 4.631 4.320 0.000 0.000 0.260 16 K C -1.916 174.756 176.600 0.120 0.000 0.937 16 K CA -0.713 55.622 56.287 0.080 0.000 0.826 16 K CB 1.737 34.274 32.500 0.062 0.000 1.359 16 K HN -0.042 nan 8.250 nan 0.000 0.434 17 N N 4.663 123.450 118.700 0.145 0.000 2.540 17 N HA 0.238 4.978 4.740 0.000 0.000 0.275 17 N C -1.963 173.639 175.510 0.153 0.000 1.053 17 N CA -1.781 51.383 53.050 0.192 0.000 0.876 17 N CB 1.808 40.456 38.487 0.267 0.000 1.284 17 N HN 0.339 nan 8.380 nan 0.000 0.518 18 P HA -0.137 nan 4.420 nan 0.000 0.223 18 P C 1.075 178.430 177.300 0.092 0.000 1.144 18 P CA 1.246 64.412 63.100 0.108 0.000 0.783 18 P CB 0.032 31.799 31.700 0.113 0.000 0.771 19 T N -3.917 110.705 114.554 0.114 0.000 2.915 19 T HA -0.084 4.266 4.350 0.000 0.000 0.269 19 T C 1.981 176.711 174.700 0.050 0.000 1.071 19 T CA 0.845 62.991 62.100 0.078 0.000 1.132 19 T CB -0.948 67.983 68.868 0.105 0.000 0.878 19 T HN 0.031 nan 8.240 nan 0.000 0.479 20 M N 1.270 120.912 119.600 0.069 0.000 2.132 20 M HA -0.032 4.448 4.480 0.000 0.000 0.263 20 M C 1.898 178.216 176.300 0.029 0.000 1.065 20 M CA 2.021 57.347 55.300 0.045 0.000 1.122 20 M CB -0.438 32.198 32.600 0.061 0.000 1.365 20 M HN 0.239 nan 8.290 nan 0.000 0.411 21 D N 0.602 121.025 120.400 0.038 0.000 2.117 21 D HA -0.103 4.537 4.640 0.000 0.000 0.198 21 D C 1.794 178.104 176.300 0.016 0.000 0.982 21 D CA 1.224 55.241 54.000 0.027 0.000 0.828 21 D CB -0.159 40.662 40.800 0.034 0.000 0.967 21 D HN 0.318 nan 8.370 nan 0.000 0.464 22 I N 0.213 120.794 120.570 0.017 0.000 2.179 22 I HA -0.225 3.945 4.170 0.000 0.000 0.242 22 I C 2.216 178.327 176.117 -0.011 0.000 1.088 22 I CA 0.671 61.974 61.300 0.004 0.000 1.357 22 I CB -0.256 37.745 38.000 0.002 0.000 1.051 22 I HN -0.051 nan 8.210 nan 0.000 0.409 23 V N 0.837 120.741 119.914 -0.017 0.000 2.332 23 V HA -0.321 3.799 4.120 0.000 0.000 0.248 23 V C 2.513 178.593 176.094 -0.022 0.000 1.055 23 V CA 2.266 64.548 62.300 -0.030 0.000 1.038 23 V CB -0.682 31.117 31.823 -0.041 0.000 0.651 23 V HN 0.508 nan 8.190 nan 0.000 0.450 24 E N 0.166 120.359 120.200 -0.012 0.000 2.051 24 E HA -0.224 4.126 4.350 0.000 0.000 0.192 24 E C 2.244 178.838 176.600 -0.009 0.000 0.991 24 E CA 1.390 57.785 56.400 -0.009 0.000 0.799 24 E CB -0.240 29.459 29.700 -0.001 0.000 0.748 24 E HN 0.553 nan 8.360 nan 0.000 0.449 25 A N 1.093 123.909 122.820 -0.006 0.000 1.877 25 A HA -0.155 4.165 4.320 0.000 0.000 0.216 25 A C 2.221 179.799 177.584 -0.010 0.000 1.186 25 A CA 1.331 53.364 52.037 -0.006 0.000 0.620 25 A CB -0.688 18.311 19.000 -0.002 0.000 0.822 25 A HN 0.328 nan 8.150 nan 0.000 0.443 26 L N 0.428 121.643 121.223 -0.015 0.000 2.156 26 L HA -0.122 4.218 4.340 0.000 0.000 0.208 26 L C 2.923 179.780 176.870 -0.021 0.000 1.095 26 L CA 1.314 56.143 54.840 -0.019 0.000 0.770 26 L CB -0.421 41.624 42.059 -0.023 0.000 0.914 26 L HN 0.609 nan 8.230 nan 0.000 0.439 27 S N -0.717 114.970 115.700 -0.022 0.000 2.402 27 S HA -0.160 4.310 4.470 0.000 0.000 0.229 27 S C 1.677 176.266 174.600 -0.019 0.000 1.021 27 S CA 0.816 59.002 58.200 -0.024 0.000 0.974 27 S CB -0.243 62.942 63.200 -0.026 0.000 0.800 27 S HN 0.465 nan 8.310 nan 0.000 0.484 28 E N 0.957 121.147 120.200 -0.016 0.000 2.216 28 E HA 0.045 4.395 4.350 0.000 0.000 0.192 28 E C 2.338 178.930 176.600 -0.013 0.000 0.988 28 E CA 0.527 56.919 56.400 -0.013 0.000 0.834 28 E CB -0.015 29.679 29.700 -0.010 0.000 0.772 28 E HN 0.532 nan 8.360 nan 0.000 0.479 29 R N 0.009 120.501 120.500 -0.013 0.000 2.173 29 R HA 0.187 4.528 4.340 0.000 0.000 0.208 29 R C 0.548 176.839 176.300 -0.015 0.000 1.035 29 R CA 0.443 56.535 56.100 -0.013 0.000 1.004 29 R CB 0.510 30.803 30.300 -0.012 0.000 0.917 29 R HN 0.036 nan 8.270 nan 0.000 0.462 30 I N 1.548 122.107 120.570 -0.018 0.000 2.390 30 I HA 0.213 4.383 4.170 0.000 0.000 0.283 30 I C -1.990 174.114 176.117 -0.021 0.000 1.016 30 I CA -2.387 58.901 61.300 -0.020 0.000 1.151 30 I CB 2.114 40.101 38.000 -0.021 0.000 1.293 30 I HN -0.228 nan 8.210 nan 0.000 0.458 31 P HA -0.229 nan 4.420 nan 0.000 0.216 31 P C 1.201 178.487 177.300 -0.022 0.000 1.150 31 P CA 1.258 64.346 63.100 -0.020 0.000 0.843 31 P CB 0.105 31.795 31.700 -0.018 0.000 0.787 32 E N -0.588 119.598 120.200 -0.022 0.000 2.511 32 E HA -0.017 4.334 4.350 0.000 0.000 0.196 32 E C 0.048 176.632 176.600 -0.026 0.000 1.066 32 E CA 0.458 56.844 56.400 -0.023 0.000 0.871 32 E CB -0.408 29.279 29.700 -0.021 0.000 0.863 32 E HN 0.075 nan 8.360 nan 0.000 0.520 33 V N 2.120 122.017 119.914 -0.027 0.000 2.407 33 V HA 0.169 4.289 4.120 0.000 0.000 0.278 33 V C -0.010 176.063 176.094 -0.034 0.000 1.037 33 V CA -0.688 61.593 62.300 -0.032 0.000 0.900 33 V CB 1.646 33.450 31.823 -0.032 0.000 0.983 33 V HN -0.005 nan 8.190 nan 0.000 0.459 34 V N 4.304 124.195 119.914 -0.038 0.000 2.417 34 V HA 0.742 4.863 4.120 0.000 0.000 0.291 34 V C 0.667 176.732 176.094 -0.048 0.000 1.024 34 V CA -0.286 61.990 62.300 -0.040 0.000 0.861 34 V CB 1.697 33.495 31.823 -0.042 0.000 0.985 34 V HN 0.950 nan 8.190 nan 0.000 0.436 35 G N 2.874 111.647 108.800 -0.047 0.000 2.400 35 G HA2 0.705 4.665 3.960 0.000 0.000 0.333 35 G HA3 0.705 4.665 3.960 0.000 0.000 0.333 35 G C -1.153 173.711 174.900 -0.060 0.000 1.143 35 G CA -0.334 44.733 45.100 -0.055 0.000 0.914 35 G HN 0.646 nan 8.290 nan 0.000 0.480 36 E N 0.847 120.999 120.200 -0.080 0.000 2.291 36 E HA 0.399 4.750 4.350 0.000 0.000 0.276 36 E C -1.042 175.484 176.600 -0.122 0.000 0.896 36 E CA -0.663 55.684 56.400 -0.088 0.000 0.774 36 E CB 1.319 30.965 29.700 -0.090 0.000 1.227 36 E HN 0.221 nan 8.360 nan 0.000 0.413 37 I N 5.452 125.960 120.570 -0.104 0.000 2.321 37 I HA 0.327 4.498 4.170 0.000 0.000 0.291 37 I C -0.082 175.943 176.117 -0.153 0.000 0.998 37 I CA -0.578 60.648 61.300 -0.124 0.000 1.227 37 I CB 0.569 38.541 38.000 -0.048 0.000 1.368 37 I HN 0.606 nan 8.210 nan 0.000 0.466 38 L N 8.127 129.165 121.223 -0.307 0.000 2.357 38 L HA 0.476 4.816 4.340 0.000 0.000 0.273 38 L C -2.082 174.746 176.870 -0.069 0.000 1.080 38 L CA -1.693 52.976 54.840 -0.285 0.000 0.803 38 L CB 1.151 42.851 42.059 -0.599 0.000 1.174 38 L HN 0.345 nan 8.230 nan 0.000 0.443 39 P HA 0.074 nan 4.420 nan 0.000 0.281 39 P C -0.529 176.866 177.300 0.159 0.000 1.249 39 P CA -0.363 62.795 63.100 0.096 0.000 0.810 39 P CB 1.504 33.233 31.700 0.048 0.000 1.008 40 V N 1.906 121.877 119.914 0.095 0.000 2.153 40 V HA 0.202 4.323 4.120 0.000 0.000 0.250 40 V C 0.807 176.762 176.094 -0.231 0.000 1.334 40 V CA 0.696 62.913 62.300 -0.139 0.000 1.249 40 V CB -0.950 30.762 31.823 -0.185 0.000 1.371 40 V HN 0.705 nan 8.190 nan 0.000 0.498 41 S N 2.326 117.873 115.700 -0.255 0.000 2.649 41 S HA 0.499 4.969 4.470 0.000 0.000 0.274 41 S C 0.335 174.764 174.600 -0.285 0.000 1.176 41 S CA -0.542 57.521 58.200 -0.228 0.000 0.988 41 S CB 0.910 64.079 63.200 -0.051 0.000 1.071 41 S HN 0.294 nan 8.310 nan 0.000 0.478 42 F N 3.388 123.162 119.950 -0.293 0.000 2.095 42 F HA -0.042 4.486 4.527 0.000 0.000 0.298 42 F C 2.219 177.944 175.800 -0.125 0.000 1.104 42 F CA 1.362 59.063 58.000 -0.497 0.000 1.232 42 F CB -0.160 38.442 39.000 -0.663 0.000 0.987 42 F HN 0.467 nan 8.300 nan 0.000 0.475 43 K N 0.346 120.821 120.400 0.125 0.000 2.001 43 K HA -0.084 4.236 4.320 0.000 0.000 0.208 43 K C 1.951 178.628 176.600 0.128 0.000 1.048 43 K CA 1.396 57.762 56.287 0.131 0.000 0.932 43 K CB -0.460 32.091 32.500 0.085 0.000 0.715 43 K HN 0.104 nan 8.250 nan 0.000 0.437 44 R N 0.013 120.564 120.500 0.086 0.000 2.148 44 R HA 0.108 4.448 4.340 0.000 0.000 0.223 44 R C 2.171 178.525 176.300 0.090 0.000 1.088 44 R CA 0.902 57.046 56.100 0.074 0.000 0.985 44 R CB -0.200 30.128 30.300 0.046 0.000 0.880 44 R HN 0.189 nan 8.270 nan 0.000 0.451 45 A N 1.222 124.117 122.820 0.126 0.000 1.929 45 A HA -0.123 4.197 4.320 0.000 0.000 0.216 45 A C 2.110 179.817 177.584 0.205 0.000 1.176 45 A CA 0.848 52.981 52.037 0.161 0.000 0.628 45 A CB -0.341 18.802 19.000 0.238 0.000 0.816 45 A HN 0.169 nan 8.150 nan 0.000 0.444 46 R N 0.100 120.799 120.500 0.331 0.000 2.073 46 R HA -0.173 4.167 4.340 0.000 0.000 0.234 46 R C 2.001 178.369 176.300 0.113 0.000 1.134 46 R CA 1.887 58.123 56.100 0.227 0.000 0.952 46 R CB -0.308 30.189 30.300 0.328 0.000 0.850 46 R HN 0.690 nan 8.270 nan 0.000 0.433 47 E N 0.296 120.563 120.200 0.113 0.000 2.038 47 E HA -0.246 4.104 4.350 0.000 0.000 0.195 47 E C 2.087 178.715 176.600 0.047 0.000 1.000 47 E CA 1.469 57.911 56.400 0.071 0.000 0.803 47 E CB -0.097 29.642 29.700 0.065 0.000 0.750 47 E HN 0.286 nan 8.360 nan 0.000 0.448 48 K N 0.712 121.136 120.400 0.040 0.000 2.026 48 K HA -0.181 4.140 4.320 0.000 0.000 0.208 48 K C 2.270 178.869 176.600 -0.002 0.000 1.048 48 K CA 0.843 57.137 56.287 0.012 0.000 0.929 48 K CB -0.120 32.379 32.500 -0.002 0.000 0.713 48 K HN 0.000 nan 8.250 nan 0.000 0.439 49 L N 1.535 122.757 121.223 -0.002 0.000 2.017 49 L HA -0.153 4.187 4.340 0.000 0.000 0.208 49 L C 1.921 178.792 176.870 0.002 0.000 1.073 49 L CA 1.631 56.459 54.840 -0.019 0.000 0.745 49 L CB -0.430 41.613 42.059 -0.026 0.000 0.894 49 L HN 0.234 nan 8.230 nan 0.000 0.432 50 L N -0.629 120.605 121.223 0.017 0.000 2.131 50 L HA -0.218 4.122 4.340 0.000 0.000 0.210 50 L C 2.629 179.529 176.870 0.052 0.000 1.092 50 L CA 1.546 56.409 54.840 0.038 0.000 0.759 50 L CB -0.645 41.437 42.059 0.039 0.000 0.903 50 L HN 0.359 nan 8.230 nan 0.000 0.435 51 K N 0.330 120.749 120.400 0.032 0.000 2.025 51 K HA -0.138 4.183 4.320 0.000 0.000 0.207 51 K C 2.014 178.619 176.600 0.008 0.000 1.049 51 K CA 1.335 57.635 56.287 0.022 0.000 0.933 51 K CB 0.046 32.554 32.500 0.013 0.000 0.714 51 K HN 0.055 nan 8.250 nan 0.000 0.438 52 V N 1.856 121.769 119.914 -0.002 0.000 2.407 52 V HA -0.240 3.880 4.120 0.000 0.000 0.248 52 V C 2.314 178.401 176.094 -0.012 0.000 1.055 52 V CA 1.489 63.777 62.300 -0.019 0.000 1.049 52 V CB -0.383 31.421 31.823 -0.032 0.000 0.662 52 V HN 0.323 nan 8.190 nan 0.000 0.455 53 L N 0.115 121.358 121.223 0.034 0.000 2.046 53 L HA -0.216 4.124 4.340 0.000 0.000 0.208 53 L C 2.381 179.278 176.870 0.045 0.000 1.077 53 L CA 2.150 57.055 54.840 0.108 0.000 0.747 53 L CB -0.586 41.599 42.059 0.211 0.000 0.896 53 L HN 0.417 nan 8.230 nan 0.000 0.432 54 D N -0.262 120.173 120.400 0.057 0.000 2.117 54 D HA -0.199 4.441 4.640 0.000 0.000 0.198 54 D C 1.736 177.928 176.300 -0.181 0.000 0.982 54 D CA 1.199 55.151 54.000 -0.081 0.000 0.828 54 D CB 0.124 40.951 40.800 0.044 0.000 0.967 54 D HN 0.186 nan 8.370 nan 0.000 0.464 55 D N -0.565 119.775 120.400 -0.100 0.000 2.149 55 D HA -0.074 4.566 4.640 0.000 0.000 0.201 55 D C 2.127 178.355 176.300 -0.121 0.000 0.972 55 D CA 0.606 54.549 54.000 -0.096 0.000 0.835 55 D CB 0.075 40.841 40.800 -0.057 0.000 0.966 55 D HN 0.193 nan 8.370 nan 0.000 0.476 56 V N 0.638 120.478 119.914 -0.124 0.000 2.599 56 V HA -0.014 4.106 4.120 0.000 0.000 0.245 56 V C 0.539 176.534 176.094 -0.164 0.000 1.046 56 V CA 0.107 62.337 62.300 -0.115 0.000 1.065 56 V CB -0.250 31.528 31.823 -0.076 0.000 0.703 56 V HN 0.132 nan 8.190 nan 0.000 0.464 57 R N -1.208 119.125 120.500 -0.277 0.000 3.333 57 R HA -0.131 4.209 4.340 0.000 0.000 0.256 57 R C -2.333 173.888 176.300 -0.132 0.000 1.010 57 R CA 0.504 56.378 56.100 -0.377 0.000 0.680 57 R CB -2.793 27.278 30.300 -0.381 0.000 1.102 57 R HN 0.443 nan 8.270 nan 0.000 0.440 58 P HA 0.037 nan 4.420 nan 0.000 0.270 58 P C 0.260 177.571 177.300 0.017 0.000 1.223 58 P CA -0.063 63.028 63.100 -0.015 0.000 0.785 58 P CB 0.710 32.406 31.700 -0.007 0.000 0.923 59 D N 0.691 121.094 120.400 0.006 0.000 2.271 59 D HA 0.145 4.785 4.640 0.000 0.000 0.206 59 D C 0.736 177.042 176.300 0.010 0.000 0.967 59 D CA 1.124 55.132 54.000 0.014 0.000 0.867 59 D CB 0.476 41.280 40.800 0.007 0.000 0.960 59 D HN 0.368 nan 8.370 nan 0.000 0.509 60 I N 0.226 120.796 120.570 0.001 0.000 2.619 60 I HA 0.182 4.352 4.170 0.000 0.000 0.292 60 I C -0.760 175.347 176.117 -0.017 0.000 1.100 60 I CA -0.324 60.971 61.300 -0.008 0.000 1.043 60 I CB 2.720 40.714 38.000 -0.010 0.000 1.239 60 I HN -0.374 nan 8.210 nan 0.000 0.420 61 T N 6.483 121.022 114.554 -0.024 0.000 2.841 61 T HA 0.614 4.964 4.350 0.000 0.000 0.285 61 T C -0.469 174.199 174.700 -0.053 0.000 0.991 61 T CA -0.329 61.748 62.100 -0.039 0.000 0.966 61 T CB 1.428 70.275 68.868 -0.033 0.000 0.962 61 T HN 0.272 nan 8.240 nan 0.000 0.438 62 I N 3.766 124.287 120.570 -0.081 0.000 2.411 62 I HA 0.317 4.487 4.170 0.000 0.000 0.284 62 I C -0.359 175.637 176.117 -0.200 0.000 1.012 62 I CA -0.824 60.406 61.300 -0.117 0.000 1.119 62 I CB 1.377 39.314 38.000 -0.104 0.000 1.261 62 I HN 0.568 nan 8.210 nan 0.000 0.448 63 N N 7.098 125.633 118.700 -0.275 0.000 2.472 63 N HA 0.554 5.294 4.740 0.000 0.000 0.277 63 N C -0.999 173.921 175.510 -0.984 0.000 1.081 63 N CA -0.400 52.375 53.050 -0.458 0.000 0.973 63 N CB 1.273 39.629 38.487 -0.218 0.000 1.105 63 N HN 0.387 nan 8.380 nan 0.000 0.470 64 L N 0.846 121.636 121.223 -0.722 0.000 2.330 64 L HA 0.829 5.169 4.340 0.000 0.000 0.271 64 L C 0.627 177.289 176.870 -0.347 0.000 1.013 64 L CA -0.909 53.550 54.840 -0.635 0.000 0.816 64 L CB 1.885 43.795 42.059 -0.248 0.000 1.287 64 L HN 0.615 nan 8.230 nan 0.000 0.435 65 G N 1.116 109.861 108.800 -0.091 0.000 2.698 65 G HA2 0.527 4.487 3.960 0.000 0.000 0.293 65 G HA3 0.527 4.487 3.960 0.000 0.000 0.293 65 G C -2.227 172.919 174.900 0.411 0.000 1.437 65 G CA -0.602 44.727 45.100 0.382 0.000 0.852 65 G HN 0.350 nan 8.290 nan 0.000 0.499 66 L N 1.230 122.709 121.223 0.427 0.000 2.292 66 L HA 0.811 5.151 4.340 0.000 0.000 0.284 66 L C 0.396 177.456 176.870 0.316 0.000 1.065 66 L CA -0.585 54.446 54.840 0.319 0.000 0.806 66 L CB 1.383 43.603 42.059 0.268 0.000 1.175 66 L HN 0.827 nan 8.230 nan 0.000 0.431 67 A N 6.457 129.346 122.820 0.116 0.000 2.644 67 A HA 0.663 4.983 4.320 0.000 0.000 0.343 67 A C -2.519 174.921 177.584 -0.241 0.000 1.324 67 A CA -1.460 50.521 52.037 -0.094 0.000 0.846 67 A CB -0.332 18.536 19.000 -0.221 0.000 1.128 67 A HN 0.636 nan 8.150 nan 0.000 0.484 68 P HA 0.241 nan 4.420 nan 0.000 0.260 68 P C 1.220 178.368 177.300 -0.253 0.000 1.185 68 P CA 2.123 64.805 63.100 -0.696 0.000 0.763 68 P CB 0.759 32.151 31.700 -0.514 0.000 0.776 69 G N 2.725 111.456 108.800 -0.114 0.000 2.234 69 G HA2 -0.234 3.727 3.960 0.000 0.000 0.235 69 G HA3 -0.234 3.727 3.960 0.000 0.000 0.235 69 G C 0.341 175.254 174.900 0.022 0.000 0.997 69 G CA -0.510 44.607 45.100 0.028 0.000 0.623 69 G HN 0.520 nan 8.290 nan 0.000 0.514 70 R N 0.744 121.236 120.500 -0.013 0.000 2.594 70 R HA 0.451 4.791 4.340 0.000 0.000 0.272 70 R C 1.928 178.280 176.300 0.086 0.000 1.074 70 R CA 0.623 56.740 56.100 0.029 0.000 1.105 70 R CB 0.599 30.906 30.300 0.010 0.000 1.008 70 R HN 0.419 nan 8.270 nan 0.000 0.472 71 T N -2.094 112.548 114.554 0.146 0.000 3.044 71 T HA 0.052 4.402 4.350 0.000 0.000 0.255 71 T C 0.431 175.272 174.700 0.235 0.000 1.073 71 T CA 0.465 62.691 62.100 0.209 0.000 1.125 71 T CB 0.060 69.104 68.868 0.293 0.000 0.908 71 T HN 0.507 nan 8.240 nan 0.000 0.480 72 H N -0.353 118.742 119.070 0.040 0.000 2.710 72 H HA 0.626 5.182 4.556 0.000 0.000 0.361 72 H C -0.250 175.112 175.328 0.056 0.000 1.175 72 H CA -1.705 54.369 56.048 0.045 0.000 1.206 72 H CB 0.888 30.675 29.762 0.041 0.000 1.750 72 H HN 0.115 nan 8.280 nan 0.000 0.553 73 I N 1.135 121.807 120.570 0.170 0.000 2.588 73 I HA 0.062 4.232 4.170 0.000 0.000 0.283 73 I C -0.109 176.101 176.117 0.156 0.000 1.119 73 I CA 0.306 61.688 61.300 0.136 0.000 1.419 73 I CB 0.530 38.584 38.000 0.091 0.000 1.394 73 I HN 0.395 nan 8.210 nan 0.000 0.562 74 S N 5.647 121.449 115.700 0.170 0.000 2.433 74 S HA 0.375 4.846 4.470 0.000 0.000 0.310 74 S C -0.295 174.402 174.600 0.162 0.000 1.097 74 S CA -0.658 57.639 58.200 0.162 0.000 1.103 74 S CB 1.541 64.854 63.200 0.188 0.000 0.992 74 S HN 0.305 nan 8.310 nan 0.000 0.469 75 V N 4.533 124.505 119.914 0.096 0.000 2.318 75 V HA 0.227 4.347 4.120 0.000 0.000 0.271 75 V C 0.256 176.378 176.094 0.046 0.000 1.030 75 V CA -0.697 61.647 62.300 0.074 0.000 0.844 75 V CB 0.572 32.415 31.823 0.034 0.000 1.015 75 V HN 0.732 nan 8.190 nan 0.000 0.460 76 E N 4.407 124.677 120.200 0.116 0.000 2.360 76 E HA 0.234 4.584 4.350 0.000 0.000 0.269 76 E C 0.554 177.168 176.600 0.023 0.000 1.022 76 E CA -0.059 56.390 56.400 0.082 0.000 0.887 76 E CB 1.437 31.246 29.700 0.181 0.000 0.990 76 E HN 0.474 nan 8.360 nan 0.000 0.426 77 R N 0.543 121.003 120.500 -0.066 0.000 2.344 77 R HA 0.192 4.532 4.340 0.000 0.000 0.209 77 R C -0.102 176.340 176.300 0.237 0.000 0.886 77 R CA 0.164 56.263 56.100 -0.001 0.000 1.040 77 R CB 0.926 31.078 30.300 -0.246 0.000 1.114 77 R HN 0.172 nan 8.270 nan 0.000 0.547 78 V N 0.996 121.032 119.914 0.203 0.000 2.531 78 V HA 0.568 4.688 4.120 0.000 0.000 0.301 78 V C -0.753 175.449 176.094 0.180 0.000 1.034 78 V CA -1.062 61.389 62.300 0.251 0.000 0.865 78 V CB 1.641 33.636 31.823 0.287 0.000 0.995 78 V HN 0.107 nan 8.190 nan 0.000 0.424 79 A N 4.510 127.448 122.820 0.198 0.000 2.303 79 A HA 0.874 5.194 4.320 0.000 0.000 0.320 79 A C -0.392 177.382 177.584 0.316 0.000 1.192 79 A CA -0.579 51.609 52.037 0.252 0.000 0.821 79 A CB 1.445 20.624 19.000 0.299 0.000 1.188 79 A HN 1.366 nan 8.150 nan 0.000 0.492 80 V N 0.760 120.807 119.914 0.220 0.000 2.630 80 V HA 0.529 4.649 4.120 0.000 0.000 0.305 80 V C 0.201 176.228 176.094 -0.111 0.000 1.046 80 V CA -0.952 61.410 62.300 0.104 0.000 0.934 80 V CB 1.676 33.520 31.823 0.034 0.000 1.003 80 V HN 0.768 nan 8.190 nan 0.000 0.451 81 N N 3.634 122.159 118.700 -0.292 0.000 3.178 81 N HA 0.373 5.114 4.740 0.000 0.000 0.300 81 N C -0.626 174.681 175.510 -0.338 0.000 1.242 81 N CA 0.004 52.638 53.050 -0.694 0.000 1.192 81 N CB -0.513 37.686 38.487 -0.480 0.000 1.463 81 N HN 0.905 nan 8.380 nan 0.000 0.539 82 M N 1.765 121.223 119.600 -0.236 0.000 2.365 82 M HA 0.487 4.967 4.480 0.000 0.000 0.287 82 M C -2.120 174.144 176.300 -0.061 0.000 1.154 82 M CA -0.415 54.811 55.300 -0.123 0.000 0.941 82 M CB 1.482 34.034 32.600 -0.079 0.000 1.704 82 M HN 0.031 nan 8.290 nan 0.000 0.479 83 I N 3.593 124.108 120.570 -0.092 0.000 2.382 83 I HA 0.425 4.595 4.170 0.000 0.000 0.286 83 I C -1.020 175.012 176.117 -0.141 0.000 1.002 83 I CA -0.376 60.839 61.300 -0.142 0.000 1.135 83 I CB 1.537 39.321 38.000 -0.359 0.000 1.288 83 I HN 0.620 nan 8.210 nan 0.000 0.448 84 D N 6.407 126.771 120.400 -0.059 0.000 2.429 84 D HA 0.338 4.978 4.640 0.000 0.000 0.255 84 D C -0.459 175.863 176.300 0.036 0.000 1.257 84 D CA -0.274 53.704 54.000 -0.035 0.000 0.890 84 D CB 1.363 42.152 40.800 -0.018 0.000 1.267 84 D HN 0.532 nan 8.370 nan 0.000 0.521 85 A N 3.358 126.204 122.820 0.043 0.000 2.395 85 A HA 0.277 4.597 4.320 0.000 0.000 0.286 85 A C 1.247 178.878 177.584 0.079 0.000 1.193 85 A CA -0.253 51.902 52.037 0.197 0.000 0.852 85 A CB 0.233 19.406 19.000 0.288 0.000 1.118 85 A HN 0.562 nan 8.150 nan 0.000 0.524 86 R N 1.517 122.026 120.500 0.014 0.000 2.307 86 R HA 0.159 4.500 4.340 0.000 0.000 0.199 86 R C 0.288 176.559 176.300 -0.048 0.000 1.000 86 R CA 0.939 57.018 56.100 -0.035 0.000 1.023 86 R CB -0.420 29.841 30.300 -0.064 0.000 0.908 86 R HN 0.879 nan 8.270 nan 0.000 0.473 87 I N -4.293 116.247 120.570 -0.049 0.000 2.918 87 I HA 0.510 4.681 4.170 0.000 0.000 0.301 87 I C -3.086 173.117 176.117 0.144 0.000 1.312 87 I CA -3.257 58.037 61.300 -0.011 0.000 1.007 87 I CB 2.603 40.547 38.000 -0.093 0.000 1.281 87 I HN -0.337 nan 8.210 nan 0.000 0.440 88 P HA 0.170 nan 4.420 nan 0.000 0.272 88 P C -1.297 176.200 177.300 0.327 0.000 1.240 88 P CA 0.034 63.268 63.100 0.224 0.000 0.791 88 P CB 0.410 32.190 31.700 0.132 0.000 0.978 89 D N 0.004 120.568 120.400 0.273 0.000 2.447 89 D HA 0.050 4.690 4.640 0.000 0.000 0.265 89 D C 0.633 177.000 176.300 0.113 0.000 1.250 89 D CA -0.266 53.810 54.000 0.125 0.000 1.046 89 D CB -0.332 40.392 40.800 -0.126 0.000 1.095 89 D HN 0.104 nan 8.370 nan 0.000 0.555 90 N N -0.607 118.130 118.700 0.062 0.000 2.573 90 N HA -0.069 4.671 4.740 0.000 0.000 0.187 90 N C -0.076 175.472 175.510 0.062 0.000 1.107 90 N CA 0.518 53.617 53.050 0.082 0.000 0.918 90 N CB -0.099 38.437 38.487 0.081 0.000 0.966 90 N HN 0.381 nan 8.380 nan 0.000 0.448 91 D N -1.089 119.342 120.400 0.052 0.000 2.369 91 D HA 0.196 4.836 4.640 0.000 0.000 0.211 91 D C 1.223 177.557 176.300 0.057 0.000 1.077 91 D CA 0.173 54.202 54.000 0.049 0.000 0.842 91 D CB 0.187 41.012 40.800 0.042 0.000 0.947 91 D HN 0.231 nan 8.370 nan 0.000 0.509 92 G N 0.768 109.611 108.800 0.072 0.000 2.159 92 G HA2 -0.247 3.713 3.960 0.000 0.000 0.256 92 G HA3 -0.247 3.713 3.960 0.000 0.000 0.256 92 G C 0.091 175.034 174.900 0.070 0.000 0.977 92 G CA -0.192 44.950 45.100 0.069 0.000 0.652 92 G HN 0.181 nan 8.290 nan 0.000 0.531 93 E N 0.118 120.371 120.200 0.089 0.000 2.227 93 E HA 0.453 4.803 4.350 0.000 0.000 0.282 93 E C 0.303 176.969 176.600 0.109 0.000 1.015 93 E CA -0.278 56.169 56.400 0.078 0.000 0.823 93 E CB 1.477 31.225 29.700 0.081 0.000 1.081 93 E HN 0.544 nan 8.360 nan 0.000 0.396 94 Q N 3.568 123.390 119.800 0.037 0.000 3.230 94 Q HA 0.239 4.579 4.340 0.000 0.000 0.303 94 Q C -2.407 173.545 176.000 -0.081 0.000 0.884 94 Q CA -1.560 54.261 55.803 0.030 0.000 0.859 94 Q CB 0.842 29.612 28.738 0.053 0.000 1.432 94 Q HN 0.227 nan 8.270 nan 0.000 0.403 95 P HA 0.174 nan 4.420 nan 0.000 0.271 95 P C -1.072 176.091 177.300 -0.229 0.000 1.218 95 P CA -0.109 62.829 63.100 -0.269 0.000 0.780 95 P CB 1.182 32.616 31.700 -0.443 0.000 0.901 96 K N 1.167 121.472 120.400 -0.159 0.000 2.498 96 K HA 0.216 4.536 4.320 0.000 0.000 0.254 96 K C -0.889 175.650 176.600 -0.102 0.000 0.933 96 K CA -0.688 55.529 56.287 -0.116 0.000 0.806 96 K CB 1.366 33.823 32.500 -0.072 0.000 1.301 96 K HN 0.293 nan 8.250 nan 0.000 0.432 97 D N 1.835 122.181 120.400 -0.091 0.000 2.723 97 D HA -0.147 4.493 4.640 0.000 0.000 0.236 97 D C -0.722 175.525 176.300 -0.087 0.000 1.138 97 D CA 1.359 55.312 54.000 -0.078 0.000 0.676 97 D CB -0.489 40.275 40.800 -0.059 0.000 1.069 97 D HN 0.412 nan 8.370 nan 0.000 0.430 98 E N 0.060 120.192 120.200 -0.112 0.000 2.222 98 E HA 0.401 4.752 4.350 0.000 0.000 0.267 98 E C -2.211 174.323 176.600 -0.109 0.000 0.884 98 E CA -1.711 54.623 56.400 -0.110 0.000 0.764 98 E CB 2.049 31.667 29.700 -0.137 0.000 1.169 98 E HN 0.049 nan 8.360 nan 0.000 0.413 99 P HA 0.255 nan 4.420 nan 0.000 0.274 99 P C 0.656 177.895 177.300 -0.102 0.000 1.237 99 P CA -0.229 62.799 63.100 -0.120 0.000 0.793 99 P CB 1.301 32.940 31.700 -0.101 0.000 0.977 100 I N 0.230 120.694 120.570 -0.176 0.000 2.400 100 I HA -0.020 4.150 4.170 0.000 0.000 0.248 100 I C 0.662 176.734 176.117 -0.076 0.000 1.109 100 I CA 1.104 62.355 61.300 -0.081 0.000 1.425 100 I CB 0.143 37.988 38.000 -0.259 0.000 1.094 100 I HN 0.038 nan 8.210 nan 0.000 0.425 101 V N 1.930 121.758 119.914 -0.144 0.000 2.482 101 V HA 0.220 4.340 4.120 0.000 0.000 0.295 101 V C -0.260 175.792 176.094 -0.070 0.000 1.026 101 V CA -0.856 61.384 62.300 -0.100 0.000 0.856 101 V CB 1.726 33.419 31.823 -0.217 0.000 1.001 101 V HN 0.078 nan 8.190 nan 0.000 0.424 102 E N 2.960 123.138 120.200 -0.037 0.000 2.493 102 E HA 0.247 4.597 4.350 0.000 0.000 0.255 102 E C 1.295 177.892 176.600 -0.006 0.000 0.999 102 E CA 1.327 57.714 56.400 -0.023 0.000 0.934 102 E CB 0.914 30.609 29.700 -0.009 0.000 0.940 102 E HN 1.114 nan 8.360 nan 0.000 0.473 103 G N 2.955 111.749 108.800 -0.009 0.000 2.179 103 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 103 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 103 G C 0.698 175.612 174.900 0.024 0.000 0.977 103 G CA 0.110 45.215 45.100 0.007 0.000 0.641 103 G HN 0.763 nan 8.290 nan 0.000 0.533 104 G N 0.603 109.417 108.800 0.024 0.000 2.572 104 G HA2 0.607 4.567 3.960 0.000 0.000 0.261 104 G HA3 0.607 4.567 3.960 0.000 0.000 0.261 104 G C -1.248 173.668 174.900 0.026 0.000 1.197 104 G CA -0.241 44.905 45.100 0.076 0.000 0.870 104 G HN 0.324 nan 8.290 nan 0.000 0.548 105 P HA 0.132 nan 4.420 nan 0.000 0.269 105 P C 0.807 178.048 177.300 -0.099 0.000 1.209 105 P CA 0.305 63.299 63.100 -0.177 0.000 0.776 105 P CB 1.188 32.619 31.700 -0.448 0.000 0.876 106 A N 2.448 125.205 122.820 -0.105 0.000 1.986 106 A HA 0.138 4.459 4.320 0.000 0.000 0.220 106 A C 1.133 178.693 177.584 -0.040 0.000 1.171 106 A CA 1.919 53.911 52.037 -0.076 0.000 0.640 106 A CB -0.753 18.199 19.000 -0.081 0.000 0.811 106 A HN 0.840 nan 8.150 nan 0.000 0.451 107 A N -3.002 119.747 122.820 -0.118 0.000 2.609 107 A HA 0.671 4.992 4.320 0.000 0.000 0.291 107 A C -1.490 175.904 177.584 -0.318 0.000 1.096 107 A CA -0.502 51.480 52.037 -0.092 0.000 0.684 107 A CB 0.653 19.555 19.000 -0.162 0.000 1.282 107 A HN 0.291 nan 8.150 nan 0.000 0.412 108 Y N -0.376 119.862 120.300 -0.102 0.000 2.391 108 Y HA 0.563 5.114 4.550 0.000 0.000 0.341 108 Y C -0.454 175.399 175.900 -0.078 0.000 0.965 108 Y CA -0.301 57.706 58.100 -0.155 0.000 1.067 108 Y CB 2.093 40.422 38.460 -0.218 0.000 1.199 108 Y HN 0.643 nan 8.280 nan 0.000 0.450 109 F N 2.158 122.223 119.950 0.191 0.000 2.375 109 F HA 0.534 5.061 4.527 0.000 0.000 0.333 109 F C 0.737 176.596 175.800 0.099 0.000 1.104 109 F CA -0.988 57.090 58.000 0.129 0.000 1.149 109 F CB 0.914 39.976 39.000 0.104 0.000 1.190 109 F HN 0.536 nan 8.300 nan 0.000 0.533 110 A N 1.387 124.384 122.820 0.295 0.000 2.462 110 A HA 0.258 4.578 4.320 0.000 0.000 0.243 110 A C 0.866 178.520 177.584 0.118 0.000 1.076 110 A CA 0.113 52.243 52.037 0.155 0.000 0.773 110 A CB 0.017 19.086 19.000 0.114 0.000 1.010 110 A HN 0.898 nan 8.150 nan 0.000 0.493 111 T N -0.029 114.566 114.554 0.069 0.000 3.023 111 T HA 0.274 4.624 4.350 0.000 0.000 0.253 111 T C 0.710 175.424 174.700 0.024 0.000 1.038 111 T CA 0.459 62.587 62.100 0.047 0.000 0.962 111 T CB -0.871 68.015 68.868 0.031 0.000 1.018 111 T HN 0.658 nan 8.240 nan 0.000 0.521 112 I N -0.006 120.576 120.570 0.021 0.000 2.945 112 I HA 0.412 4.582 4.170 0.000 0.000 0.292 112 I C -2.275 173.847 176.117 0.009 0.000 1.093 112 I CA -2.725 58.581 61.300 0.011 0.000 1.336 112 I CB 0.134 38.138 38.000 0.007 0.000 1.435 112 I HN -0.233 nan 8.210 nan 0.000 0.593 113 P HA 0.022 nan 4.420 nan 0.000 0.249 113 P C 0.896 178.196 177.300 0.001 0.000 1.737 113 P CA -0.136 62.966 63.100 0.002 0.000 1.128 113 P CB -0.091 31.612 31.700 0.005 0.000 1.942 114 T N 0.679 115.231 114.554 -0.004 0.000 2.665 114 T HA -0.261 4.089 4.350 0.000 0.000 0.268 114 T C 1.887 176.583 174.700 -0.007 0.000 1.035 114 T CA 1.042 63.137 62.100 -0.008 0.000 1.151 114 T CB -0.510 68.343 68.868 -0.026 0.000 0.862 114 T HN 0.213 nan 8.240 nan 0.000 0.438 115 R N 1.152 121.648 120.500 -0.008 0.000 2.075 115 R HA -0.088 4.252 4.340 0.000 0.000 0.232 115 R C 2.463 178.768 176.300 0.008 0.000 1.126 115 R CA 1.582 57.684 56.100 0.003 0.000 0.963 115 R CB -0.192 30.111 30.300 0.005 0.000 0.858 115 R HN 0.442 nan 8.270 nan 0.000 0.435 116 E N 0.522 120.725 120.200 0.006 0.000 2.110 116 E HA -0.169 4.182 4.350 0.000 0.000 0.193 116 E C 1.840 178.446 176.600 0.010 0.000 0.988 116 E CA 1.420 57.825 56.400 0.009 0.000 0.804 116 E CB -0.132 29.573 29.700 0.007 0.000 0.745 116 E HN 0.413 nan 8.360 nan 0.000 0.458 117 I N -0.157 120.418 120.570 0.009 0.000 2.202 117 I HA -0.243 3.927 4.170 0.000 0.000 0.242 117 I C 2.070 178.197 176.117 0.017 0.000 1.091 117 I CA 0.703 62.009 61.300 0.011 0.000 1.368 117 I CB -0.209 37.796 38.000 0.008 0.000 1.058 117 I HN 0.010 nan 8.210 nan 0.000 0.410 118 V N 0.671 120.597 119.914 0.020 0.000 2.287 118 V HA -0.254 3.866 4.120 0.000 0.000 0.248 118 V C 2.495 178.608 176.094 0.032 0.000 1.053 118 V CA 1.765 64.083 62.300 0.031 0.000 1.027 118 V CB -0.599 31.243 31.823 0.031 0.000 0.646 118 V HN 0.404 nan 8.190 nan 0.000 0.447 119 E N -0.259 119.956 120.200 0.026 0.000 2.150 119 E HA -0.220 4.130 4.350 0.000 0.000 0.193 119 E C 2.196 178.809 176.600 0.021 0.000 0.985 119 E CA 1.159 57.574 56.400 0.025 0.000 0.814 119 E CB -0.145 29.567 29.700 0.020 0.000 0.752 119 E HN 0.639 nan 8.360 nan 0.000 0.466 120 E N 0.527 120.737 120.200 0.017 0.000 2.152 120 E HA -0.050 4.300 4.350 0.000 0.000 0.192 120 E C 2.025 178.633 176.600 0.015 0.000 0.983 120 E CA 0.804 57.212 56.400 0.013 0.000 0.818 120 E CB -0.086 29.620 29.700 0.010 0.000 0.758 120 E HN 0.175 nan 8.360 nan 0.000 0.467 121 M N -0.061 119.551 119.600 0.019 0.000 2.086 121 M HA -0.150 4.331 4.480 0.000 0.000 0.261 121 M C 2.119 178.432 176.300 0.021 0.000 1.067 121 M CA 1.670 56.982 55.300 0.020 0.000 1.116 121 M CB -0.181 32.436 32.600 0.027 0.000 1.348 121 M HN -0.037 nan 8.290 nan 0.000 0.407 122 K N 0.236 120.654 120.400 0.029 0.000 2.097 122 K HA -0.183 4.137 4.320 0.000 0.000 0.206 122 K C 1.971 178.584 176.600 0.022 0.000 1.049 122 K CA 1.203 57.509 56.287 0.032 0.000 0.933 122 K CB -0.234 32.291 32.500 0.043 0.000 0.717 122 K HN 0.229 nan 8.250 nan 0.000 0.442 123 K N 0.969 121.380 120.400 0.018 0.000 2.209 123 K HA -0.101 4.219 4.320 0.000 0.000 0.204 123 K C 0.926 177.532 176.600 0.010 0.000 1.048 123 K CA 1.097 57.393 56.287 0.014 0.000 0.940 123 K CB 0.113 32.620 32.500 0.012 0.000 0.729 123 K HN 0.117 nan 8.250 nan 0.000 0.451 124 N N -0.053 118.652 118.700 0.009 0.000 2.276 124 N HA 0.033 4.773 4.740 0.000 0.000 0.212 124 N C 0.151 175.663 175.510 0.003 0.000 1.127 124 N CA 0.779 53.832 53.050 0.005 0.000 0.834 124 N CB 1.148 39.637 38.487 0.004 0.000 1.014 124 N HN 0.423 nan 8.380 nan 0.000 0.491 125 G N 1.332 110.135 108.800 0.005 0.000 2.143 125 G HA2 -0.265 3.695 3.960 0.000 0.000 0.248 125 G HA3 -0.265 3.695 3.960 0.000 0.000 0.248 125 G C -0.000 174.894 174.900 -0.009 0.000 0.991 125 G CA -0.138 44.962 45.100 -0.000 0.000 0.689 125 G HN 0.346 nan 8.290 nan 0.000 0.522 126 I N 1.122 121.690 120.570 -0.004 0.000 2.330 126 I HA 0.286 4.457 4.170 0.000 0.000 0.289 126 I C -2.168 173.940 176.117 -0.016 0.000 1.001 126 I CA -2.500 58.792 61.300 -0.013 0.000 1.193 126 I CB 1.857 39.857 38.000 0.001 0.000 1.345 126 I HN -0.183 nan 8.210 nan 0.000 0.461 127 P HA 0.142 nan 4.420 nan 0.000 0.265 127 P C -0.822 176.499 177.300 0.035 0.000 1.222 127 P CA 0.179 63.189 63.100 -0.150 0.000 0.767 127 P CB 0.626 31.950 31.700 -0.627 0.000 0.801 128 A N 3.113 126.052 122.820 0.199 0.000 2.515 128 A HA 0.783 5.103 4.320 0.000 0.000 0.298 128 A C -1.337 176.354 177.584 0.178 0.000 1.059 128 A CA -0.718 51.426 52.037 0.178 0.000 0.698 128 A CB 1.843 20.900 19.000 0.095 0.000 1.289 128 A HN 0.411 nan 8.150 nan 0.000 0.404 129 V N 2.066 122.052 119.914 0.121 0.000 3.178 129 V HA 0.559 4.680 4.120 0.000 0.000 0.302 129 V C -1.277 174.838 176.094 0.035 0.000 1.262 129 V CA -0.736 61.598 62.300 0.057 0.000 1.030 129 V CB 2.099 33.916 31.823 -0.010 0.000 1.074 129 V HN 0.936 nan 8.190 nan 0.000 0.438 130 L N 3.362 124.592 121.223 0.011 0.000 2.395 130 L HA 0.625 4.965 4.340 0.000 0.000 0.269 130 L C 0.281 177.102 176.870 -0.081 0.000 1.133 130 L CA 0.277 55.079 54.840 -0.064 0.000 0.812 130 L CB 1.615 43.620 42.059 -0.090 0.000 1.125 130 L HN 0.730 nan 8.230 nan 0.000 0.452 131 S N 0.721 116.315 115.700 -0.177 0.000 2.526 131 S HA 0.460 4.930 4.470 0.000 0.000 0.293 131 S C -0.338 174.096 174.600 -0.277 0.000 1.092 131 S CA -0.499 57.645 58.200 -0.093 0.000 0.980 131 S CB 0.905 64.121 63.200 0.027 0.000 1.048 131 S HN 0.445 nan 8.310 nan 0.000 0.483 132 Y N 2.084 122.435 120.300 0.084 0.000 2.507 132 Y HA 0.355 4.906 4.550 0.000 0.000 0.254 132 Y C 1.132 177.087 175.900 0.093 0.000 1.171 132 Y CA -0.181 57.981 58.100 0.102 0.000 1.238 132 Y CB 1.141 39.658 38.460 0.094 0.000 1.148 132 Y HN 0.605 nan 8.280 nan 0.000 0.525 133 T N -0.205 114.441 114.554 0.154 0.000 3.011 133 T HA 0.617 4.967 4.350 0.000 0.000 0.303 133 T C 0.094 174.837 174.700 0.071 0.000 0.997 133 T CA -0.285 61.880 62.100 0.107 0.000 1.007 133 T CB 1.078 69.997 68.868 0.084 0.000 1.017 133 T HN 0.101 nan 8.240 nan 0.000 0.443 134 A N 3.122 125.981 122.820 0.065 0.000 2.379 134 A HA 0.718 5.038 4.320 0.000 0.000 0.236 134 A C 1.345 178.953 177.584 0.040 0.000 1.272 134 A CA 0.564 52.641 52.037 0.068 0.000 0.886 134 A CB -1.029 17.929 19.000 -0.070 0.000 0.962 134 A HN 1.914 nan 8.150 nan 0.000 0.504 135 G N -0.835 107.980 108.800 0.025 0.000 2.698 135 G HA2 -0.018 3.942 3.960 0.000 0.000 0.225 135 G HA3 -0.018 3.942 3.960 0.000 0.000 0.225 135 G C 0.243 175.179 174.900 0.061 0.000 1.345 135 G CA 0.374 45.490 45.100 0.027 0.000 0.871 135 G HN 1.394 nan 8.290 nan 0.000 0.540 136 T N -3.135 111.475 114.554 0.094 0.000 3.460 136 T HA 0.529 4.880 4.350 0.000 0.000 0.304 136 T C 0.057 174.898 174.700 0.236 0.000 0.991 136 T CA 0.609 62.782 62.100 0.121 0.000 0.975 136 T CB 0.190 69.098 68.868 0.066 0.000 1.196 136 T HN 1.120 nan 8.240 nan 0.000 0.490 137 Y N 0.959 121.300 120.300 0.069 0.000 3.052 137 Y HA 0.567 5.117 4.550 0.000 0.000 0.361 137 Y C 1.329 177.220 175.900 -0.014 0.000 1.255 137 Y CA -1.725 56.425 58.100 0.085 0.000 1.111 137 Y CB 0.082 38.502 38.460 -0.068 0.000 1.361 137 Y HN -0.082 nan 8.280 nan 0.000 0.810 138 L N 0.090 120.821 121.223 -0.820 0.000 2.131 138 L HA -0.223 4.118 4.340 0.000 0.000 0.210 138 L C 2.316 179.038 176.870 -0.247 0.000 1.092 138 L CA 1.450 55.811 54.840 -0.799 0.000 0.759 138 L CB -1.609 39.648 42.059 -1.337 0.000 0.903 138 L HN 0.750 nan 8.230 nan 0.000 0.435 139 C N -0.405 118.721 119.300 -0.290 0.000 2.436 139 C HA -0.165 4.295 4.460 0.000 0.000 0.277 139 C C 2.651 177.462 174.990 -0.299 0.000 1.241 139 C CA 1.169 60.050 59.018 -0.229 0.000 1.721 139 C CB -1.106 26.462 27.740 -0.287 0.000 2.043 139 C HN 0.618 nan 8.230 nan 0.000 0.472 140 N N 0.232 118.845 118.700 -0.145 0.000 2.166 140 N HA -0.170 4.571 4.740 0.000 0.000 0.186 140 N C 1.525 177.133 175.510 0.163 0.000 1.019 140 N CA 1.335 54.368 53.050 -0.028 0.000 0.856 140 N CB -0.415 38.108 38.487 0.061 0.000 0.993 140 N HN 0.448 nan 8.380 nan 0.000 0.426 141 F N 0.987 120.974 119.950 0.063 0.000 2.069 141 F HA -0.101 4.426 4.527 0.000 0.000 0.298 141 F C 2.213 178.124 175.800 0.186 0.000 1.113 141 F CA 1.705 59.789 58.000 0.140 0.000 1.214 141 F CB -0.864 38.224 39.000 0.147 0.000 0.978 141 F HN 0.147 nan 8.300 nan 0.000 0.474 142 A N 0.223 123.211 122.820 0.280 0.000 1.898 142 A HA -0.196 4.124 4.320 0.000 0.000 0.216 142 A C 2.391 180.082 177.584 0.179 0.000 1.181 142 A CA 1.626 53.786 52.037 0.206 0.000 0.620 142 A CB -0.906 18.341 19.000 0.412 0.000 0.819 142 A HN 0.580 nan 8.150 nan 0.000 0.442 143 M N -2.004 117.743 119.600 0.246 0.000 2.080 143 M HA -0.188 4.292 4.480 0.000 0.000 0.260 143 M C 2.161 178.540 176.300 0.131 0.000 1.068 143 M CA 2.247 57.687 55.300 0.233 0.000 1.109 143 M CB -0.326 32.367 32.600 0.155 0.000 1.342 143 M HN 0.551 nan 8.290 nan 0.000 0.405 144 Y N 0.909 121.230 120.300 0.035 0.000 2.145 144 Y HA -0.226 4.324 4.550 0.000 0.000 0.286 144 Y C 1.917 177.792 175.900 -0.042 0.000 1.145 144 Y CA 1.956 60.082 58.100 0.044 0.000 1.148 144 Y CB -0.262 38.235 38.460 0.061 0.000 0.981 144 Y HN 0.200 nan 8.280 nan 0.000 0.507 145 L N -0.944 120.312 121.223 0.054 0.000 2.083 145 L HA -0.256 4.084 4.340 0.000 0.000 0.209 145 L C 2.298 179.104 176.870 -0.105 0.000 1.083 145 L CA 1.803 56.612 54.840 -0.051 0.000 0.752 145 L CB -0.830 41.109 42.059 -0.201 0.000 0.899 145 L HN 0.237 nan 8.230 nan 0.000 0.433 146 T N 0.054 114.547 114.554 -0.101 0.000 2.737 146 T HA -0.131 4.219 4.350 0.000 0.000 0.265 146 T C 1.944 176.506 174.700 -0.230 0.000 1.038 146 T CA 1.150 63.178 62.100 -0.119 0.000 1.144 146 T CB -0.203 68.636 68.868 -0.049 0.000 0.866 146 T HN 0.182 nan 8.240 nan 0.000 0.434 147 L N 0.029 121.061 121.223 -0.317 0.000 2.141 147 L HA -0.066 4.274 4.340 0.000 0.000 0.209 147 L C 2.536 178.843 176.870 -0.938 0.000 1.094 147 L CA 1.224 55.740 54.840 -0.539 0.000 0.763 147 L CB -0.461 41.288 42.059 -0.518 0.000 0.908 147 L HN 0.329 nan 8.230 nan 0.000 0.437 148 H N -0.364 118.080 119.070 -1.044 0.000 2.389 148 H HA -0.126 4.430 4.556 0.000 0.000 0.299 148 H C 2.151 177.206 175.328 -0.456 0.000 1.081 148 H CA 1.980 57.509 56.048 -0.864 0.000 1.345 148 H CB 0.034 29.546 29.762 -0.417 0.000 1.393 148 H HN 0.078 nan 8.280 nan 0.000 0.520 149 T N -1.060 113.249 114.554 -0.408 0.000 2.821 149 T HA -0.185 4.165 4.350 0.000 0.000 0.267 149 T C 2.236 176.628 174.700 -0.513 0.000 1.046 149 T CA 1.337 63.173 62.100 -0.440 0.000 1.139 149 T CB -0.483 68.191 68.868 -0.324 0.000 0.871 149 T HN 0.383 nan 8.240 nan 0.000 0.454 150 S N 1.150 116.595 115.700 -0.425 0.000 2.356 150 S HA -0.075 4.395 4.470 0.000 0.000 0.223 150 S C 2.391 176.804 174.600 -0.312 0.000 1.032 150 S CA 1.349 59.349 58.200 -0.334 0.000 1.005 150 S CB -0.510 62.538 63.200 -0.252 0.000 0.867 150 S HN 0.511 nan 8.310 nan 0.000 0.449 151 A N 0.400 123.001 122.820 -0.366 0.000 1.969 151 A HA -0.028 4.292 4.320 0.000 0.000 0.218 151 A C 2.389 179.831 177.584 -0.236 0.000 1.169 151 A CA 2.160 54.051 52.037 -0.244 0.000 0.635 151 A CB -1.107 17.796 19.000 -0.162 0.000 0.810 151 A HN 0.780 nan 8.150 nan 0.000 0.445 152 T N -4.011 110.321 114.554 -0.369 0.000 3.040 152 T HA 0.200 4.550 4.350 0.000 0.000 0.252 152 T C 1.527 176.070 174.700 -0.263 0.000 1.064 152 T CA 0.901 62.814 62.100 -0.311 0.000 1.110 152 T CB 0.061 68.667 68.868 -0.437 0.000 0.921 152 T HN 0.418 nan 8.240 nan 0.000 0.480 153 K N 0.302 120.487 120.400 -0.358 0.000 2.380 153 K HA 0.428 4.748 4.320 0.000 0.000 0.198 153 K C 1.445 177.878 176.600 -0.279 0.000 1.070 153 K CA 0.393 56.467 56.287 -0.355 0.000 1.040 153 K CB 0.878 33.012 32.500 -0.610 0.000 0.903 153 K HN 0.424 nan 8.250 nan 0.000 0.549 154 G N 1.781 110.425 108.800 -0.261 0.000 2.195 154 G HA2 -0.276 3.684 3.960 0.000 0.000 0.246 154 G HA3 -0.276 3.684 3.960 0.000 0.000 0.246 154 G C -0.274 174.610 174.900 -0.025 0.000 0.984 154 G CA 0.601 45.638 45.100 -0.105 0.000 0.633 154 G HN 0.366 nan 8.290 nan 0.000 0.525 155 Y N -0.642 119.611 120.300 -0.078 0.000 2.421 155 Y HA 0.811 5.361 4.550 0.000 0.000 0.339 155 Y C -2.622 173.226 175.900 -0.086 0.000 0.996 155 Y CA -3.162 54.896 58.100 -0.070 0.000 1.046 155 Y CB 1.419 39.846 38.460 -0.056 0.000 1.226 155 Y HN 0.095 nan 8.280 nan 0.000 0.445 156 P HA 0.198 nan 4.420 nan 0.000 0.275 156 P C -0.335 176.965 177.300 0.001 0.000 1.266 156 P CA -0.307 62.830 63.100 0.061 0.000 0.793 156 P CB 1.906 33.618 31.700 0.020 0.000 1.074 157 K N -0.284 120.122 120.400 0.009 0.000 2.062 157 K HA 0.054 4.374 4.320 0.000 0.000 0.205 157 K C 1.109 177.696 176.600 -0.022 0.000 1.051 157 K CA 1.294 57.577 56.287 -0.008 0.000 0.941 157 K CB -0.290 32.212 32.500 0.003 0.000 0.719 157 K HN 0.539 nan 8.250 nan 0.000 0.440 158 I N -3.522 117.038 120.570 -0.016 0.000 2.865 158 I HA 0.720 4.890 4.170 0.000 0.000 0.302 158 I C -1.270 174.834 176.117 -0.022 0.000 1.140 158 I CA -1.268 60.022 61.300 -0.017 0.000 1.021 158 I CB 2.526 40.524 38.000 -0.004 0.000 1.233 158 I HN -0.138 nan 8.210 nan 0.000 0.427 159 A N 2.353 125.161 122.820 -0.020 0.000 2.599 159 A HA 1.018 5.338 4.320 0.000 0.000 0.290 159 A C -0.666 176.923 177.584 0.008 0.000 1.101 159 A CA -0.154 51.872 52.037 -0.019 0.000 0.674 159 A CB 1.380 20.355 19.000 -0.042 0.000 1.277 159 A HN 1.543 nan 8.150 nan 0.000 0.419 160 G N -1.333 107.478 108.800 0.020 0.000 2.495 160 G HA2 0.627 4.587 3.960 0.000 0.000 0.294 160 G HA3 0.627 4.587 3.960 0.000 0.000 0.294 160 G C -2.133 172.822 174.900 0.091 0.000 1.397 160 G CA -0.405 44.735 45.100 0.067 0.000 0.790 160 G HN 1.384 nan 8.290 nan 0.000 0.486 161 F N 0.015 119.960 119.950 -0.009 0.000 2.540 161 F HA 0.821 5.348 4.527 0.000 0.000 0.317 161 F C -0.649 175.128 175.800 -0.040 0.000 1.104 161 F CA -1.152 56.828 58.000 -0.035 0.000 0.913 161 F CB 1.895 40.874 39.000 -0.036 0.000 1.170 161 F HN 0.332 nan 8.300 nan 0.000 0.450 162 I N 5.092 125.518 120.570 -0.241 0.000 2.447 162 I HA 0.263 4.433 4.170 0.000 0.000 0.287 162 I C -1.069 175.045 176.117 -0.005 0.000 1.023 162 I CA -0.598 60.689 61.300 -0.021 0.000 1.083 162 I CB 1.912 39.871 38.000 -0.070 0.000 1.245 162 I HN 0.600 nan 8.210 nan 0.000 0.434 163 H N 4.303 123.530 119.070 0.262 0.000 2.473 163 H HA 0.597 5.153 4.556 0.000 0.000 0.327 163 H C -0.503 174.908 175.328 0.138 0.000 1.105 163 H CA -0.442 55.766 56.048 0.266 0.000 1.280 163 H CB 1.821 31.737 29.762 0.257 0.000 1.450 163 H HN 0.380 nan 8.280 nan 0.000 0.492 164 V N 1.858 121.926 119.914 0.258 0.000 2.815 164 V HA 0.614 4.734 4.120 0.000 0.000 0.314 164 V C -2.821 173.343 176.094 0.116 0.000 1.064 164 V CA -2.797 59.595 62.300 0.152 0.000 0.952 164 V CB 2.005 33.893 31.823 0.108 0.000 1.020 164 V HN 0.581 nan 8.190 nan 0.000 0.439 165 P HA 0.305 nan 4.420 nan 0.000 0.275 165 P C -0.992 176.357 177.300 0.082 0.000 1.266 165 P CA -0.158 62.975 63.100 0.055 0.000 0.793 165 P CB 0.170 31.920 31.700 0.083 0.000 1.074 166 Y N -0.432 119.901 120.300 0.054 0.000 2.550 166 Y HA 0.120 4.670 4.550 0.000 0.000 0.343 166 Y C 1.517 177.436 175.900 0.032 0.000 1.245 166 Y CA 0.527 58.649 58.100 0.037 0.000 1.462 166 Y CB -0.465 38.004 38.460 0.015 0.000 1.340 166 Y HN 0.271 nan 8.280 nan 0.000 0.604 167 T N 0.122 114.809 114.554 0.221 0.000 2.918 167 T HA 0.246 4.596 4.350 0.000 0.000 0.283 167 T C -2.001 172.743 174.700 0.074 0.000 1.001 167 T CA -1.998 60.171 62.100 0.116 0.000 1.041 167 T CB 1.464 70.383 68.868 0.086 0.000 1.028 167 T HN 0.301 nan 8.240 nan 0.000 0.511 168 P HA -0.177 nan 4.420 nan 0.000 0.216 168 P C 1.381 178.670 177.300 -0.019 0.000 1.154 168 P CA 1.301 64.406 63.100 0.009 0.000 0.865 168 P CB -0.072 31.633 31.700 0.009 0.000 0.789 169 D N -0.621 119.773 120.400 -0.010 0.000 2.351 169 D HA -0.194 4.446 4.640 0.000 0.000 0.216 169 D C 1.401 177.667 176.300 -0.057 0.000 0.968 169 D CA 0.951 54.936 54.000 -0.025 0.000 0.899 169 D CB -0.628 40.168 40.800 -0.007 0.000 0.907 169 D HN 0.342 nan 8.370 nan 0.000 0.514 170 Q N 0.168 119.917 119.800 -0.084 0.000 2.408 170 Q HA 0.056 4.396 4.340 0.000 0.000 0.205 170 Q C 1.675 177.456 176.000 -0.364 0.000 0.919 170 Q CA 0.460 56.146 55.803 -0.196 0.000 0.932 170 Q CB 0.970 29.607 28.738 -0.168 0.000 1.058 170 Q HN 0.373 nan 8.270 nan 0.000 0.517 171 V N -3.127 116.628 119.914 -0.265 0.000 3.085 171 V HA 0.181 4.301 4.120 0.000 0.000 0.345 171 V C 1.288 177.297 176.094 -0.141 0.000 1.397 171 V CA -0.008 62.136 62.300 -0.260 0.000 1.165 171 V CB -0.518 31.181 31.823 -0.206 0.000 1.153 171 V HN 0.175 nan 8.190 nan 0.000 0.495 172 L N -0.230 120.926 121.223 -0.112 0.000 2.127 172 L HA 0.020 4.360 4.340 0.000 0.000 0.211 172 L C 2.130 178.961 176.870 -0.066 0.000 1.089 172 L CA 1.496 56.293 54.840 -0.072 0.000 0.757 172 L CB -0.251 41.773 42.059 -0.057 0.000 0.899 172 L HN 0.407 nan 8.230 nan 0.000 0.434 173 E N -0.150 120.001 120.200 -0.082 0.000 2.548 173 E HA 0.171 4.521 4.350 0.000 0.000 0.206 173 E C -0.172 176.385 176.600 -0.072 0.000 1.005 173 E CA 0.121 56.481 56.400 -0.066 0.000 0.951 173 E CB 0.539 30.203 29.700 -0.060 0.000 1.035 173 E HN 0.361 nan 8.360 nan 0.000 0.470 174 K N 1.460 121.805 120.400 -0.092 0.000 2.263 174 K HA 0.231 4.551 4.320 0.000 0.000 0.272 174 K C -0.010 176.559 176.600 -0.051 0.000 1.033 174 K CA -0.742 55.494 56.287 -0.085 0.000 0.884 174 K CB 1.502 33.917 32.500 -0.142 0.000 1.107 174 K HN -0.263 nan 8.250 nan 0.000 0.460 175 K N 2.389 122.771 120.400 -0.031 0.000 2.350 175 K HA -0.030 4.290 4.320 0.000 0.000 0.279 175 K C 0.078 176.676 176.600 -0.004 0.000 1.027 175 K CA 0.265 56.542 56.287 -0.016 0.000 0.969 175 K CB 0.199 32.692 32.500 -0.012 0.000 0.954 175 K HN 0.572 nan 8.250 nan 0.000 0.474 176 N N 1.886 120.586 118.700 0.002 0.000 2.714 176 N HA -0.190 4.550 4.740 0.000 0.000 0.252 176 N C -1.592 173.934 175.510 0.026 0.000 1.014 176 N CA 1.434 54.492 53.050 0.013 0.000 0.735 176 N CB -0.949 37.546 38.487 0.013 0.000 0.924 176 N HN 0.610 nan 8.380 nan 0.000 0.540 177 T N 1.786 116.356 114.554 0.027 0.000 2.791 177 T HA 0.432 4.783 4.350 0.000 0.000 0.288 177 T C -2.325 172.419 174.700 0.073 0.000 0.999 177 T CA -0.991 61.145 62.100 0.060 0.000 0.952 177 T CB 1.980 70.874 68.868 0.043 0.000 0.938 177 T HN 0.121 nan 8.240 nan 0.000 0.444 178 P HA 0.376 nan 4.420 nan 0.000 0.272 178 P C -0.707 176.672 177.300 0.132 0.000 1.223 178 P CA -0.378 62.779 63.100 0.096 0.000 0.784 178 P CB 0.866 32.621 31.700 0.093 0.000 0.923 179 S N 1.065 116.821 115.700 0.094 0.000 2.638 179 S HA 0.793 5.263 4.470 0.000 0.000 0.274 179 S C -0.867 173.772 174.600 0.064 0.000 1.157 179 S CA -0.879 57.385 58.200 0.106 0.000 0.826 179 S CB 1.991 65.240 63.200 0.082 0.000 1.139 179 S HN 0.603 nan 8.310 nan 0.000 0.474 180 M N 2.400 122.039 119.600 0.065 0.000 2.378 180 M HA 0.471 4.951 4.480 0.000 0.000 0.289 180 M C -0.563 175.760 176.300 0.038 0.000 1.136 180 M CA -0.394 54.927 55.300 0.035 0.000 0.917 180 M CB 2.273 34.890 32.600 0.028 0.000 1.669 180 M HN 1.072 nan 8.290 nan 0.000 0.461 181 S N 3.107 118.820 115.700 0.022 0.000 2.558 181 S HA 0.053 4.523 4.470 0.000 0.000 0.288 181 S C 0.815 175.431 174.600 0.026 0.000 1.318 181 S CA -0.552 57.661 58.200 0.022 0.000 1.056 181 S CB 0.876 64.083 63.200 0.011 0.000 0.853 181 S HN 0.828 nan 8.310 nan 0.000 0.505 182 L N 2.479 123.719 121.223 0.029 0.000 2.079 182 L HA -0.104 4.236 4.340 0.000 0.000 0.210 182 L C 1.995 178.878 176.870 0.021 0.000 1.081 182 L CA 2.696 57.555 54.840 0.030 0.000 0.752 182 L CB -1.297 40.780 42.059 0.030 0.000 0.896 182 L HN 0.969 nan 8.230 nan 0.000 0.433 183 D N -0.909 119.500 120.400 0.015 0.000 2.123 183 D HA -0.285 4.355 4.640 0.000 0.000 0.196 183 D C 2.112 178.417 176.300 0.008 0.000 0.992 183 D CA 1.847 55.852 54.000 0.009 0.000 0.833 183 D CB -0.741 40.063 40.800 0.006 0.000 0.954 183 D HN 0.440 nan 8.370 nan 0.000 0.455 184 L N 0.015 121.242 121.223 0.008 0.000 2.093 184 L HA -0.091 4.249 4.340 0.000 0.000 0.208 184 L C 2.548 179.423 176.870 0.009 0.000 1.085 184 L CA 1.341 56.184 54.840 0.005 0.000 0.755 184 L CB -0.379 41.680 42.059 -0.000 0.000 0.904 184 L HN 0.126 nan 8.230 nan 0.000 0.435 185 E N 0.182 120.392 120.200 0.017 0.000 2.077 185 E HA -0.219 4.131 4.350 0.000 0.000 0.193 185 E C 2.249 178.857 176.600 0.013 0.000 0.989 185 E CA 1.163 57.577 56.400 0.022 0.000 0.800 185 E CB -0.048 29.674 29.700 0.035 0.000 0.746 185 E HN 0.489 nan 8.360 nan 0.000 0.452 186 I N 1.255 121.831 120.570 0.010 0.000 2.226 186 I HA -0.281 3.889 4.170 0.000 0.000 0.245 186 I C 2.634 178.751 176.117 -0.001 0.000 1.100 186 I CA 1.133 62.435 61.300 0.003 0.000 1.374 186 I CB -0.181 37.821 38.000 0.003 0.000 1.057 186 I HN 0.022 nan 8.210 nan 0.000 0.413 187 K N 1.093 121.494 120.400 0.001 0.000 2.057 187 K HA -0.157 4.163 4.320 0.000 0.000 0.207 187 K C 2.114 178.714 176.600 -0.000 0.000 1.049 187 K CA 1.622 57.908 56.287 -0.001 0.000 0.931 187 K CB -0.369 32.131 32.500 0.000 0.000 0.714 187 K HN 0.368 nan 8.250 nan 0.000 0.440 188 G N 0.380 109.182 108.800 0.003 0.000 2.421 188 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 188 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 188 G C 1.459 176.359 174.900 0.000 0.000 1.171 188 G CA 0.926 46.029 45.100 0.006 0.000 0.775 188 G HN 0.209 nan 8.290 nan 0.000 0.543 189 V N 0.790 120.701 119.914 -0.006 0.000 2.427 189 V HA -0.143 3.977 4.120 0.000 0.000 0.248 189 V C 2.555 178.637 176.094 -0.020 0.000 1.051 189 V CA 2.147 64.436 62.300 -0.019 0.000 1.048 189 V CB -0.244 31.562 31.823 -0.028 0.000 0.666 189 V HN 0.622 nan 8.190 nan 0.000 0.456 190 E N 0.304 120.495 120.200 -0.015 0.000 2.077 190 E HA -0.222 4.128 4.350 0.000 0.000 0.193 190 E C 2.210 178.802 176.600 -0.013 0.000 0.989 190 E CA 1.612 58.003 56.400 -0.015 0.000 0.800 190 E CB -0.168 29.524 29.700 -0.012 0.000 0.746 190 E HN 0.604 nan 8.360 nan 0.000 0.452 191 I N 1.036 121.601 120.570 -0.008 0.000 2.179 191 I HA -0.277 3.893 4.170 0.000 0.000 0.242 191 I C 2.618 178.731 176.117 -0.006 0.000 1.088 191 I CA 1.051 62.348 61.300 -0.005 0.000 1.357 191 I CB -0.381 37.619 38.000 -0.000 0.000 1.051 191 I HN 0.222 nan 8.210 nan 0.000 0.409 192 A N 1.059 123.874 122.820 -0.008 0.000 1.908 192 A HA -0.207 4.113 4.320 0.000 0.000 0.218 192 A C 2.290 179.865 177.584 -0.014 0.000 1.181 192 A CA 1.649 53.680 52.037 -0.010 0.000 0.627 192 A CB -0.859 18.131 19.000 -0.016 0.000 0.818 192 A HN 0.394 nan 8.150 nan 0.000 0.445 193 I N -1.045 119.513 120.570 -0.019 0.000 2.179 193 I HA -0.256 3.914 4.170 0.000 0.000 0.242 193 I C 2.725 178.833 176.117 -0.015 0.000 1.088 193 I CA 1.163 62.450 61.300 -0.021 0.000 1.357 193 I CB -0.335 37.650 38.000 -0.025 0.000 1.051 193 I HN 0.207 nan 8.210 nan 0.000 0.409 194 R N 0.496 120.988 120.500 -0.014 0.000 2.081 194 R HA -0.078 4.262 4.340 0.000 0.000 0.235 194 R C 2.274 178.570 176.300 -0.008 0.000 1.131 194 R CA 1.061 57.153 56.100 -0.014 0.000 0.960 194 R CB -1.159 29.132 30.300 -0.015 0.000 0.856 194 R HN 0.270 nan 8.270 nan 0.000 0.436 195 V N 1.283 121.195 119.914 -0.004 0.000 2.358 195 V HA -0.179 3.942 4.120 0.000 0.000 0.246 195 V C 2.520 178.618 176.094 0.006 0.000 1.047 195 V CA 1.765 64.066 62.300 0.002 0.000 1.035 195 V CB -0.859 30.966 31.823 0.003 0.000 0.658 195 V HN 0.304 nan 8.190 nan 0.000 0.452 196 A N -0.725 122.096 122.820 0.003 0.000 1.902 196 A HA -0.299 4.021 4.320 0.000 0.000 0.217 196 A C 2.254 179.845 177.584 0.013 0.000 1.181 196 A CA 2.062 54.102 52.037 0.005 0.000 0.623 196 A CB -0.530 18.469 19.000 -0.002 0.000 0.818 196 A HN 0.594 nan 8.150 nan 0.000 0.443 197 Q N -0.473 119.332 119.800 0.009 0.000 2.084 197 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 197 Q C 2.313 178.337 176.000 0.040 0.000 0.978 197 Q CA 1.933 57.747 55.803 0.017 0.000 0.844 197 Q CB -0.227 28.510 28.738 -0.002 0.000 0.898 197 Q HN 0.622 nan 8.270 nan 0.000 0.426 198 S N -0.584 115.132 115.700 0.027 0.000 2.368 198 S HA -0.130 4.340 4.470 0.000 0.000 0.224 198 S C 1.924 176.571 174.600 0.079 0.000 1.029 198 S CA 1.147 59.375 58.200 0.046 0.000 0.988 198 S CB -0.354 62.857 63.200 0.020 0.000 0.838 198 S HN 0.542 nan 8.310 nan 0.000 0.462 199 A N 1.296 124.145 122.820 0.048 0.000 1.902 199 A HA 0.008 4.328 4.320 0.000 0.000 0.217 199 A C 2.152 179.761 177.584 0.041 0.000 1.181 199 A CA 1.644 53.705 52.037 0.039 0.000 0.623 199 A CB -0.898 18.115 19.000 0.022 0.000 0.818 199 A HN 0.565 nan 8.150 nan 0.000 0.443 200 L N -0.709 120.541 121.223 0.046 0.000 2.056 200 L HA -0.168 4.172 4.340 0.000 0.000 0.207 200 L C 2.400 179.298 176.870 0.046 0.000 1.078 200 L CA 2.584 57.446 54.840 0.037 0.000 0.749 200 L CB -0.785 41.295 42.059 0.035 0.000 0.901 200 L HN 0.655 nan 8.230 nan 0.000 0.433 201 H N -0.882 118.186 119.070 -0.005 0.000 2.326 201 H HA -0.120 4.436 4.556 0.000 0.000 0.301 201 H C 2.175 177.501 175.328 -0.004 0.000 1.081 201 H CA 1.767 57.812 56.048 -0.005 0.000 1.334 201 H CB 0.092 29.851 29.762 -0.005 0.000 1.385 201 H HN 0.571 nan 8.280 nan 0.000 0.504 202 S N 0.359 116.083 115.700 0.039 0.000 2.399 202 S HA -0.155 4.315 4.470 0.000 0.000 0.231 202 S C 2.406 176.967 174.600 -0.064 0.000 1.022 202 S CA 1.284 59.477 58.200 -0.012 0.000 0.983 202 S CB -0.676 62.557 63.200 0.054 0.000 0.803 202 S HN 0.557 nan 8.310 nan 0.000 0.480 203 S N 1.026 116.699 115.700 -0.045 0.000 2.515 203 S HA 0.014 4.484 4.470 0.000 0.000 0.231 203 S C 1.631 176.192 174.600 -0.065 0.000 0.987 203 S CA 0.468 58.643 58.200 -0.040 0.000 0.936 203 S CB -0.485 62.704 63.200 -0.020 0.000 0.766 203 S HN 0.687 nan 8.310 nan 0.000 0.528 204 Q N 0.207 119.938 119.800 -0.115 0.000 2.282 204 Q HA 0.422 4.762 4.340 0.000 0.000 0.206 204 Q C 0.181 176.089 176.000 -0.154 0.000 0.878 204 Q CA -0.224 55.505 55.803 -0.123 0.000 0.944 204 Q CB 0.280 28.942 28.738 -0.127 0.000 1.100 204 Q HN 0.541 nan 8.270 nan 0.000 0.509 205 L N 1.280 122.400 121.223 -0.173 0.000 2.543 205 L HA 0.291 4.631 4.340 0.000 0.000 0.231 205 L C 0.604 177.429 176.870 -0.075 0.000 1.194 205 L CA -0.830 53.925 54.840 -0.143 0.000 0.823 205 L CB 0.220 42.199 42.059 -0.134 0.000 1.374 205 L HN 0.299 nan 8.230 nan 0.000 0.507 206 R N 0.000 120.469 120.500 -0.051 0.000 2.786 206 R HA 0.000 4.340 4.340 0.000 0.000 0.208 206 R CA 0.000 56.081 56.100 -0.031 0.000 0.921 206 R CB 0.000 30.286 30.300 -0.023 0.000 0.687 206 R HN 0.000 nan 8.270 nan 0.000 0.535