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 3ai3_1_G DATA FIRST_RESID 1 DATA SEQUENCE MDMGISGKVA VITGSSSGIG LAIAEGFAKE GAHIVLVARQ VDRLHEAARS DATA SEQUENCE LKEKFGVRVL EVAVDVATPE GVDAVVESVR SSFGGADILV NNAGTGSNET DATA SEQUENCE IMEAADEKWQ FYWELLVMAA VRLARGLVPG MRARGGGAII HNASICAVQP DATA SEQUENCE LWYEPIYNVT KAALMMFSKT LATEVIKDNI RVNCINPGLI LTPDWIKTAK DATA SEQUENCE ELTKDNGGDW KGYLQSVADE HAPIKRFASP EELANFFVFL CSERATYSVG DATA SEQUENCE SAYFVDGGML KTL 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 0.000 176.316 176.300 0.026 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.621 32.600 0.036 0.000 1.302 2 D N 5.324 125.736 120.400 0.020 0.000 2.417 2 D HA 0.203 4.843 4.640 0.000 0.000 0.250 2 D C 0.890 177.199 176.300 0.016 0.000 1.166 2 D CA 0.068 54.077 54.000 0.015 0.000 0.881 2 D CB 1.047 41.852 40.800 0.008 0.000 1.164 2 D HN 0.578 nan 8.370 nan 0.000 0.467 3 M N 0.742 120.350 119.600 0.013 0.000 2.501 3 M HA 0.117 4.597 4.480 0.000 0.000 0.261 3 M C 1.291 177.584 176.300 -0.011 0.000 1.129 3 M CA 0.416 55.719 55.300 0.006 0.000 1.126 3 M CB -0.466 32.145 32.600 0.018 0.000 1.359 3 M HN 0.649 nan 8.290 nan 0.000 0.471 4 G N 2.511 111.306 108.800 -0.008 0.000 2.198 4 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 4 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 4 G C 0.549 175.436 174.900 -0.022 0.000 1.025 4 G CA 0.664 45.755 45.100 -0.016 0.000 0.769 4 G HN 0.620 nan 8.290 nan 0.000 0.507 5 I N -2.204 118.358 120.570 -0.014 0.000 4.025 5 I HA 0.580 4.750 4.170 0.000 0.000 0.336 5 I C 0.930 177.014 176.117 -0.056 0.000 1.390 5 I CA 0.140 61.425 61.300 -0.026 0.000 1.099 5 I CB 0.797 38.809 38.000 0.020 0.000 1.049 5 I HN 0.132 nan 8.210 nan 0.000 0.394 6 S N 1.802 117.472 115.700 -0.051 0.000 2.575 6 S HA 0.369 4.839 4.470 0.000 0.000 0.295 6 S C 1.527 176.063 174.600 -0.107 0.000 1.267 6 S CA 1.002 59.154 58.200 -0.080 0.000 1.074 6 S CB -0.335 62.838 63.200 -0.044 0.000 0.829 6 S HN 1.238 nan 8.310 nan 0.000 0.497 7 G N 4.073 112.745 108.800 -0.214 0.000 2.179 7 G HA2 -0.198 3.762 3.960 0.000 0.000 0.260 7 G HA3 -0.198 3.762 3.960 0.000 0.000 0.260 7 G C 0.070 174.905 174.900 -0.108 0.000 0.977 7 G CA 0.197 45.192 45.100 -0.175 0.000 0.641 7 G HN 0.665 nan 8.290 nan 0.000 0.533 8 K N 0.278 120.585 120.400 -0.156 0.000 2.202 8 K HA 0.541 4.861 4.320 0.000 0.000 0.264 8 K C 0.317 176.785 176.600 -0.220 0.000 1.010 8 K CA -0.428 55.770 56.287 -0.149 0.000 0.940 8 K CB 1.906 34.315 32.500 -0.151 0.000 0.983 8 K HN 0.121 nan 8.250 nan 0.000 0.475 9 V N 1.890 121.656 119.914 -0.247 0.000 2.350 9 V HA 0.333 4.453 4.120 0.000 0.000 0.276 9 V C -0.083 175.791 176.094 -0.367 0.000 1.028 9 V CA -0.852 61.211 62.300 -0.396 0.000 0.860 9 V CB 1.025 32.554 31.823 -0.489 0.000 0.990 9 V HN 0.784 nan 8.190 nan 0.000 0.453 10 A N 5.362 127.943 122.820 -0.399 0.000 2.287 10 A HA 0.779 5.099 4.320 0.000 0.000 0.317 10 A C -0.616 176.796 177.584 -0.286 0.000 1.220 10 A CA -0.493 51.281 52.037 -0.438 0.000 0.835 10 A CB 1.232 19.777 19.000 -0.758 0.000 1.180 10 A HN 0.610 nan 8.150 nan 0.000 0.500 11 V N 3.937 123.723 119.914 -0.212 0.000 2.383 11 V HA 0.365 4.485 4.120 0.000 0.000 0.275 11 V C -0.630 175.413 176.094 -0.084 0.000 1.036 11 V CA -0.048 62.185 62.300 -0.111 0.000 0.889 11 V CB 0.781 32.560 31.823 -0.074 0.000 0.985 11 V HN 0.683 nan 8.190 nan 0.000 0.459 12 I N 4.478 125.022 120.570 -0.043 0.000 2.410 12 I HA 0.361 4.531 4.170 0.000 0.000 0.286 12 I C 0.587 176.696 176.117 -0.012 0.000 1.009 12 I CA -0.162 61.128 61.300 -0.016 0.000 1.111 12 I CB 2.065 40.073 38.000 0.013 0.000 1.262 12 I HN 0.706 nan 8.210 nan 0.000 0.443 13 T N 1.894 116.439 114.554 -0.014 0.000 2.897 13 T HA 0.545 4.895 4.350 0.000 0.000 0.294 13 T C 0.901 175.594 174.700 -0.013 0.000 1.004 13 T CA -0.031 62.060 62.100 -0.014 0.000 1.106 13 T CB 1.225 70.081 68.868 -0.019 0.000 0.949 13 T HN 1.287 nan 8.240 nan 0.000 0.520 14 G N 1.961 110.755 108.800 -0.010 0.000 2.324 14 G HA2 -0.196 3.764 3.960 0.000 0.000 0.292 14 G HA3 -0.196 3.764 3.960 0.000 0.000 0.292 14 G C 0.332 175.228 174.900 -0.006 0.000 1.079 14 G CA 0.115 45.212 45.100 -0.006 0.000 1.026 14 G HN 1.720 nan 8.290 nan 0.000 0.506 15 S N -1.378 114.321 115.700 -0.001 0.000 2.664 15 S HA 0.432 4.902 4.470 0.000 0.000 0.245 15 S C 1.691 176.298 174.600 0.011 0.000 1.019 15 S CA 0.785 58.985 58.200 -0.000 0.000 0.996 15 S CB 0.653 63.855 63.200 0.003 0.000 0.878 15 S HN 1.393 nan 8.310 nan 0.000 0.493 16 S N 1.100 116.808 115.700 0.013 0.000 2.528 16 S HA 0.294 4.764 4.470 0.000 0.000 0.219 16 S C 0.749 175.359 174.600 0.017 0.000 0.985 16 S CA 0.298 58.509 58.200 0.018 0.000 0.914 16 S CB -0.325 62.887 63.200 0.021 0.000 0.776 16 S HN 0.862 nan 8.310 nan 0.000 0.526 17 S N -1.431 114.277 115.700 0.013 0.000 2.636 17 S HA 0.722 5.192 4.470 0.000 0.000 0.268 17 S C 0.507 175.117 174.600 0.016 0.000 1.159 17 S CA -0.358 57.851 58.200 0.016 0.000 0.815 17 S CB 0.658 63.867 63.200 0.015 0.000 1.130 17 S HN 1.527 nan 8.310 nan 0.000 0.471 18 G N 1.210 110.026 108.800 0.026 0.000 2.596 18 G HA2 -0.283 3.677 3.960 0.000 0.000 0.295 18 G HA3 -0.283 3.677 3.960 0.000 0.000 0.295 18 G C 0.687 175.600 174.900 0.021 0.000 1.240 18 G CA 0.488 45.612 45.100 0.040 0.000 0.985 18 G HN 1.271 nan 8.290 nan 0.000 0.555 19 I N 1.720 122.301 120.570 0.019 0.000 2.226 19 I HA -0.051 4.119 4.170 0.000 0.000 0.245 19 I C 3.083 179.132 176.117 -0.112 0.000 1.100 19 I CA 1.924 63.204 61.300 -0.034 0.000 1.374 19 I CB -0.664 37.320 38.000 -0.027 0.000 1.057 19 I HN 0.641 nan 8.210 nan 0.000 0.413 20 G N 0.835 109.584 108.800 -0.085 0.000 2.422 20 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 20 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 20 G C 1.625 176.489 174.900 -0.060 0.000 1.146 20 G CA 0.590 45.633 45.100 -0.094 0.000 0.769 20 G HN 0.256 nan 8.290 nan 0.000 0.547 21 L N 1.315 122.521 121.223 -0.028 0.000 2.056 21 L HA 0.254 4.594 4.340 0.000 0.000 0.207 21 L C 3.010 179.869 176.870 -0.019 0.000 1.078 21 L CA 1.969 56.806 54.840 -0.006 0.000 0.749 21 L CB -0.787 41.281 42.059 0.014 0.000 0.901 21 L HN 0.222 nan 8.230 nan 0.000 0.433 22 A N -0.268 122.531 122.820 -0.034 0.000 1.933 22 A HA -0.178 4.142 4.320 0.000 0.000 0.218 22 A C 2.267 179.787 177.584 -0.106 0.000 1.175 22 A CA 2.078 54.088 52.037 -0.046 0.000 0.628 22 A CB -0.827 18.156 19.000 -0.028 0.000 0.814 22 A HN 0.508 nan 8.150 nan 0.000 0.444 23 I N -0.310 120.166 120.570 -0.157 0.000 2.202 23 I HA -0.260 3.910 4.170 0.000 0.000 0.242 23 I C 2.988 179.051 176.117 -0.090 0.000 1.091 23 I CA 0.993 62.164 61.300 -0.216 0.000 1.368 23 I CB -0.374 37.443 38.000 -0.305 0.000 1.058 23 I HN 0.348 nan 8.210 nan 0.000 0.410 24 A N 0.588 123.412 122.820 0.007 0.000 1.908 24 A HA -0.267 4.053 4.320 0.000 0.000 0.218 24 A C 2.200 179.749 177.584 -0.058 0.000 1.181 24 A CA 1.977 54.051 52.037 0.062 0.000 0.627 24 A CB -0.689 18.335 19.000 0.040 0.000 0.818 24 A HN 0.463 nan 8.150 nan 0.000 0.445 25 E N -0.806 119.323 120.200 -0.118 0.000 2.085 25 E HA -0.135 4.215 4.350 0.000 0.000 0.194 25 E C 2.157 178.489 176.600 -0.447 0.000 0.994 25 E CA 0.847 57.074 56.400 -0.290 0.000 0.801 25 E CB -0.419 29.239 29.700 -0.071 0.000 0.743 25 E HN 0.626 nan 8.360 nan 0.000 0.453 26 G N 0.535 109.154 108.800 -0.301 0.000 2.446 26 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 26 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 26 G C 1.210 175.889 174.900 -0.368 0.000 1.168 26 G CA 0.627 45.522 45.100 -0.342 0.000 0.771 26 G HN 0.120 nan 8.290 nan 0.000 0.551 27 F N 1.704 121.545 119.950 -0.181 0.000 2.146 27 F HA 0.138 4.665 4.527 0.000 0.000 0.298 27 F C 3.024 178.681 175.800 -0.237 0.000 1.096 27 F CA 0.591 58.490 58.000 -0.168 0.000 1.275 27 F CB -0.666 38.256 39.000 -0.131 0.000 1.008 27 F HN 0.241 nan 8.300 nan 0.000 0.480 28 A N -0.180 122.541 122.820 -0.166 0.000 1.940 28 A HA -0.259 4.061 4.320 0.000 0.000 0.219 28 A C 2.263 179.610 177.584 -0.394 0.000 1.176 28 A CA 1.936 53.790 52.037 -0.305 0.000 0.631 28 A CB -0.807 17.924 19.000 -0.449 0.000 0.814 28 A HN 0.364 nan 8.150 nan 0.000 0.446 29 K N -0.500 119.529 120.400 -0.619 0.000 2.147 29 K HA -0.128 4.192 4.320 0.000 0.000 0.205 29 K C 1.104 177.659 176.600 -0.075 0.000 1.049 29 K CA 1.391 57.505 56.287 -0.289 0.000 0.936 29 K CB -0.012 32.340 32.500 -0.247 0.000 0.722 29 K HN 0.347 nan 8.250 nan 0.000 0.446 30 E N -0.664 119.484 120.200 -0.086 0.000 2.489 30 E HA 0.038 4.388 4.350 0.000 0.000 0.193 30 E C 0.688 177.271 176.600 -0.028 0.000 1.057 30 E CA 0.687 57.072 56.400 -0.026 0.000 0.866 30 E CB 0.886 30.587 29.700 0.002 0.000 0.916 30 E HN 0.583 nan 8.360 nan 0.000 0.500 31 G N 1.073 109.843 108.800 -0.051 0.000 2.141 31 G HA2 -0.265 3.695 3.960 0.000 0.000 0.231 31 G HA3 -0.265 3.695 3.960 0.000 0.000 0.231 31 G C 0.476 175.255 174.900 -0.202 0.000 0.984 31 G CA 0.104 45.153 45.100 -0.085 0.000 0.660 31 G HN 0.470 nan 8.290 nan 0.000 0.525 32 A N 0.761 123.484 122.820 -0.161 0.000 2.371 32 A HA 0.628 4.948 4.320 0.000 0.000 0.257 32 A C 0.552 177.957 177.584 -0.299 0.000 1.089 32 A CA -0.306 51.583 52.037 -0.245 0.000 0.794 32 A CB 0.215 19.127 19.000 -0.146 0.000 1.029 32 A HN 0.446 nan 8.150 nan 0.000 0.488 33 H N 1.089 120.071 119.070 -0.147 0.000 2.562 33 H HA 0.361 4.917 4.556 0.000 0.000 0.352 33 H C -0.229 174.946 175.328 -0.255 0.000 1.125 33 H CA -0.082 55.864 56.048 -0.170 0.000 1.379 33 H CB 0.811 30.408 29.762 -0.274 0.000 1.464 33 H HN 0.359 nan 8.280 nan 0.000 0.563 34 I N 2.638 123.209 120.570 0.001 0.000 2.465 34 I HA 0.130 4.300 4.170 0.000 0.000 0.291 34 I C -0.077 176.056 176.117 0.027 0.000 1.014 34 I CA -0.763 60.520 61.300 -0.028 0.000 1.093 34 I CB 1.849 39.871 38.000 0.036 0.000 1.267 34 I HN 0.168 nan 8.210 nan 0.000 0.431 35 V N 6.709 126.614 119.914 -0.015 0.000 2.328 35 V HA 0.404 4.524 4.120 0.000 0.000 0.278 35 V C 0.223 176.338 176.094 0.035 0.000 1.021 35 V CA -0.538 61.798 62.300 0.060 0.000 0.838 35 V CB 1.626 33.483 31.823 0.057 0.000 0.999 35 V HN 0.437 nan 8.190 nan 0.000 0.447 36 L N 5.469 126.725 121.223 0.055 0.000 2.307 36 L HA 0.667 5.007 4.340 0.000 0.000 0.282 36 L C -0.614 176.277 176.870 0.035 0.000 1.051 36 L CA -0.587 54.277 54.840 0.040 0.000 0.804 36 L CB 1.872 43.959 42.059 0.048 0.000 1.197 36 L HN 0.356 nan 8.230 nan 0.000 0.431 37 V N 2.559 122.485 119.914 0.020 0.000 2.525 37 V HA 0.883 5.003 4.120 0.000 0.000 0.299 37 V C -0.233 175.865 176.094 0.006 0.000 1.034 37 V CA -0.399 61.908 62.300 0.012 0.000 0.863 37 V CB 1.527 33.351 31.823 0.001 0.000 0.999 37 V HN 0.952 nan 8.190 nan 0.000 0.423 38 A N 4.367 127.191 122.820 0.008 0.000 2.566 38 A HA 0.722 5.042 4.320 0.000 0.000 0.290 38 A C 0.134 177.720 177.584 0.004 0.000 1.071 38 A CA -0.625 51.414 52.037 0.004 0.000 0.658 38 A CB 1.353 20.360 19.000 0.010 0.000 1.285 38 A HN 0.634 nan 8.150 nan 0.000 0.427 39 R N -0.168 120.333 120.500 0.001 0.000 2.080 39 R HA 0.051 4.391 4.340 0.000 0.000 0.222 39 R C 0.117 176.421 176.300 0.007 0.000 1.107 39 R CA 0.816 56.916 56.100 0.000 0.000 0.980 39 R CB -0.061 30.238 30.300 -0.002 0.000 0.879 39 R HN 0.746 nan 8.270 nan 0.000 0.439 40 Q N 1.197 121.004 119.800 0.010 0.000 2.296 40 Q HA 0.054 4.394 4.340 0.000 0.000 0.263 40 Q C 0.915 176.929 176.000 0.023 0.000 1.026 40 Q CA -0.366 55.445 55.803 0.013 0.000 0.912 40 Q CB 1.754 30.499 28.738 0.012 0.000 1.198 40 Q HN 0.049 nan 8.270 nan 0.000 0.407 41 V N 3.001 122.928 119.914 0.021 0.000 2.295 41 V HA -0.287 3.833 4.120 0.000 0.000 0.246 41 V C 1.567 177.695 176.094 0.057 0.000 1.049 41 V CA 2.448 64.765 62.300 0.029 0.000 1.024 41 V CB -0.288 31.541 31.823 0.009 0.000 0.648 41 V HN 0.842 nan 8.190 nan 0.000 0.447 42 D N -0.568 119.862 120.400 0.050 0.000 2.103 42 D HA -0.177 4.463 4.640 0.000 0.000 0.199 42 D C 2.339 178.690 176.300 0.085 0.000 0.978 42 D CA 1.073 55.120 54.000 0.078 0.000 0.829 42 D CB -0.097 40.734 40.800 0.052 0.000 0.981 42 D HN 0.207 nan 8.370 nan 0.000 0.464 43 R N -0.328 120.203 120.500 0.051 0.000 2.103 43 R HA -0.173 4.167 4.340 0.000 0.000 0.242 43 R C 2.181 178.507 176.300 0.044 0.000 1.142 43 R CA 1.271 57.394 56.100 0.038 0.000 0.960 43 R CB -0.446 29.869 30.300 0.024 0.000 0.858 43 R HN 0.260 nan 8.270 nan 0.000 0.439 44 L N 0.118 121.376 121.223 0.057 0.000 2.056 44 L HA -0.176 4.164 4.340 0.000 0.000 0.207 44 L C 2.331 179.251 176.870 0.084 0.000 1.078 44 L CA 2.025 56.901 54.840 0.061 0.000 0.749 44 L CB -0.750 41.344 42.059 0.059 0.000 0.901 44 L HN 0.330 nan 8.230 nan 0.000 0.433 45 H N -0.782 118.299 119.070 0.018 0.000 2.353 45 H HA -0.127 4.429 4.556 0.000 0.000 0.300 45 H C 1.737 177.080 175.328 0.025 0.000 1.090 45 H CA 1.638 57.698 56.048 0.021 0.000 1.327 45 H CB 0.451 30.221 29.762 0.014 0.000 1.383 45 H HN 0.404 nan 8.280 nan 0.000 0.508 46 E N 0.471 120.632 120.200 -0.066 0.000 2.152 46 E HA -0.071 4.279 4.350 0.000 0.000 0.192 46 E C 2.350 178.904 176.600 -0.077 0.000 0.983 46 E CA 0.737 57.074 56.400 -0.105 0.000 0.818 46 E CB -0.253 29.438 29.700 -0.015 0.000 0.758 46 E HN 0.537 nan 8.360 nan 0.000 0.467 47 A N 1.633 124.436 122.820 -0.028 0.000 1.902 47 A HA -0.095 4.225 4.320 0.000 0.000 0.217 47 A C 2.434 180.016 177.584 -0.003 0.000 1.181 47 A CA 2.018 54.055 52.037 0.000 0.000 0.623 47 A CB -0.557 18.455 19.000 0.020 0.000 0.818 47 A HN 0.265 nan 8.150 nan 0.000 0.443 48 A N -0.361 122.442 122.820 -0.028 0.000 1.902 48 A HA -0.173 4.147 4.320 0.000 0.000 0.217 48 A C 2.289 179.844 177.584 -0.049 0.000 1.181 48 A CA 1.700 53.728 52.037 -0.014 0.000 0.623 48 A CB -0.551 18.451 19.000 0.003 0.000 0.818 48 A HN 0.530 nan 8.150 nan 0.000 0.443 49 R N -0.276 120.123 120.500 -0.169 0.000 2.091 49 R HA -0.139 4.201 4.340 0.000 0.000 0.238 49 R C 2.463 178.730 176.300 -0.055 0.000 1.136 49 R CA 1.944 57.954 56.100 -0.149 0.000 0.959 49 R CB -0.455 29.694 30.300 -0.252 0.000 0.856 49 R HN 0.505 nan 8.270 nan 0.000 0.437 50 S N 0.416 116.093 115.700 -0.038 0.000 2.368 50 S HA -0.086 4.384 4.470 0.000 0.000 0.225 50 S C 2.100 176.730 174.600 0.049 0.000 1.030 50 S CA 1.083 59.279 58.200 -0.006 0.000 0.999 50 S CB -0.168 63.036 63.200 0.006 0.000 0.844 50 S HN 0.372 nan 8.310 nan 0.000 0.459 51 L N 1.382 122.679 121.223 0.123 0.000 2.017 51 L HA -0.085 4.255 4.340 0.000 0.000 0.208 51 L C 2.884 179.898 176.870 0.241 0.000 1.073 51 L CA 1.671 56.682 54.840 0.284 0.000 0.745 51 L CB -0.559 41.632 42.059 0.220 0.000 0.894 51 L HN 0.325 nan 8.230 nan 0.000 0.432 52 K N 0.678 121.156 120.400 0.130 0.000 2.057 52 K HA -0.205 4.115 4.320 0.000 0.000 0.207 52 K C 1.786 178.428 176.600 0.069 0.000 1.049 52 K CA 1.727 58.080 56.287 0.111 0.000 0.931 52 K CB 0.016 32.560 32.500 0.074 0.000 0.714 52 K HN 0.422 nan 8.250 nan 0.000 0.440 53 E N -0.027 120.183 120.200 0.017 0.000 2.216 53 E HA -0.072 4.278 4.350 0.000 0.000 0.192 53 E C 1.995 178.540 176.600 -0.092 0.000 0.988 53 E CA 0.623 57.008 56.400 -0.026 0.000 0.834 53 E CB 0.217 29.896 29.700 -0.036 0.000 0.772 53 E HN 0.252 nan 8.360 nan 0.000 0.479 54 K N -0.300 119.992 120.400 -0.180 0.000 2.186 54 K HA 0.006 4.326 4.320 0.000 0.000 0.202 54 K C 0.967 177.198 176.600 -0.614 0.000 1.052 54 K CA 0.820 56.817 56.287 -0.483 0.000 0.965 54 K CB 0.261 32.289 32.500 -0.787 0.000 0.746 54 K HN 0.072 nan 8.250 nan 0.000 0.457 55 F N -1.162 118.800 119.950 0.020 0.000 2.784 55 F HA 0.262 4.789 4.527 0.000 0.000 0.323 55 F C 1.129 176.947 175.800 0.031 0.000 1.085 55 F CA 0.116 58.129 58.000 0.023 0.000 1.196 55 F CB 0.999 40.014 39.000 0.025 0.000 1.053 55 F HN 0.062 nan 8.300 nan 0.000 0.578 56 G N 1.672 110.571 108.800 0.164 0.000 2.160 56 G HA2 -0.224 3.736 3.960 0.000 0.000 0.251 56 G HA3 -0.224 3.736 3.960 0.000 0.000 0.251 56 G C 0.154 175.150 174.900 0.159 0.000 1.008 56 G CA 0.304 45.481 45.100 0.127 0.000 0.724 56 G HN 0.483 nan 8.290 nan 0.000 0.514 57 V N -3.498 116.533 119.914 0.196 0.000 3.109 57 V HA 0.821 4.941 4.120 0.000 0.000 0.317 57 V C 0.827 177.085 176.094 0.274 0.000 1.074 57 V CA -1.657 60.783 62.300 0.234 0.000 1.033 57 V CB 1.153 33.074 31.823 0.163 0.000 1.111 57 V HN 0.332 nan 8.190 nan 0.000 0.458 58 R N 0.706 121.462 120.500 0.426 0.000 2.490 58 R HA 0.657 4.997 4.340 0.000 0.000 0.280 58 R C -1.167 175.307 176.300 0.290 0.000 1.077 58 R CA -0.342 55.928 56.100 0.284 0.000 1.065 58 R CB 1.351 31.757 30.300 0.178 0.000 1.003 58 R HN 0.655 nan 8.270 nan 0.000 0.470 59 V N 4.596 124.640 119.914 0.216 0.000 2.525 59 V HA 0.268 4.388 4.120 0.000 0.000 0.299 59 V C -1.003 175.196 176.094 0.175 0.000 1.034 59 V CA -0.895 61.519 62.300 0.190 0.000 0.863 59 V CB 1.708 33.610 31.823 0.131 0.000 0.999 59 V HN 0.477 nan 8.190 nan 0.000 0.423 60 L N 4.479 125.829 121.223 0.213 0.000 2.296 60 L HA 0.657 4.997 4.340 0.000 0.000 0.286 60 L C -0.083 176.860 176.870 0.121 0.000 1.023 60 L CA 0.153 55.089 54.840 0.160 0.000 0.812 60 L CB 1.570 43.771 42.059 0.236 0.000 1.223 60 L HN 0.706 nan 8.230 nan 0.000 0.421 61 E N 3.920 124.176 120.200 0.092 0.000 2.216 61 E HA 0.547 4.897 4.350 0.000 0.000 0.279 61 E C -1.216 175.418 176.600 0.056 0.000 0.997 61 E CA -0.676 55.772 56.400 0.079 0.000 0.817 61 E CB 2.037 31.795 29.700 0.096 0.000 1.096 61 E HN 0.430 nan 8.360 nan 0.000 0.393 62 V N 2.168 122.109 119.914 0.045 0.000 2.380 62 V HA 0.419 4.539 4.120 0.000 0.000 0.286 62 V C -0.323 175.783 176.094 0.020 0.000 1.015 62 V CA -0.899 61.417 62.300 0.028 0.000 0.834 62 V CB 1.363 33.201 31.823 0.024 0.000 1.009 62 V HN 0.768 nan 8.190 nan 0.000 0.428 63 A N 5.612 128.442 122.820 0.015 0.000 2.650 63 A HA 0.769 5.089 4.320 0.000 0.000 0.320 63 A C -0.088 177.497 177.584 0.000 0.000 1.466 63 A CA -0.237 51.807 52.037 0.011 0.000 1.099 63 A CB 0.101 19.109 19.000 0.014 0.000 1.136 63 A HN 1.399 nan 8.150 nan 0.000 0.532 64 V N -1.030 118.881 119.914 -0.005 0.000 3.206 64 V HA 0.641 4.761 4.120 0.000 0.000 0.305 64 V C -1.183 174.896 176.094 -0.025 0.000 1.257 64 V CA -1.090 61.201 62.300 -0.015 0.000 1.057 64 V CB 1.992 33.804 31.823 -0.017 0.000 1.075 64 V HN 0.474 nan 8.190 nan 0.000 0.443 65 D N 1.116 121.495 120.400 -0.036 0.000 2.359 65 D HA 0.379 5.019 4.640 0.000 0.000 0.230 65 D C 1.001 177.255 176.300 -0.077 0.000 1.118 65 D CA 0.210 54.175 54.000 -0.058 0.000 0.844 65 D CB 1.686 42.452 40.800 -0.057 0.000 1.059 65 D HN 0.911 nan 8.370 nan 0.000 0.493 66 V N 2.361 122.222 119.914 -0.088 0.000 3.380 66 V HA 0.136 4.256 4.120 0.000 0.000 0.268 66 V C 1.659 177.669 176.094 -0.141 0.000 1.168 66 V CA 1.094 63.335 62.300 -0.097 0.000 1.156 66 V CB -0.672 31.101 31.823 -0.083 0.000 0.785 66 V HN 0.487 nan 8.190 nan 0.000 0.487 67 A N 1.167 123.878 122.820 -0.182 0.000 2.235 67 A HA 0.262 4.582 4.320 0.000 0.000 0.208 67 A C 1.278 178.756 177.584 -0.177 0.000 1.172 67 A CA 0.943 52.836 52.037 -0.239 0.000 0.786 67 A CB -0.804 17.964 19.000 -0.387 0.000 0.804 67 A HN 0.801 nan 8.150 nan 0.000 0.479 68 T N -5.000 109.479 114.554 -0.124 0.000 2.885 68 T HA 0.542 4.892 4.350 0.000 0.000 0.285 68 T C -2.242 172.415 174.700 -0.072 0.000 1.019 68 T CA -1.958 60.091 62.100 -0.085 0.000 1.010 68 T CB 2.075 70.907 68.868 -0.060 0.000 1.022 68 T HN -0.087 nan 8.240 nan 0.000 0.466 69 P HA -0.027 nan 4.420 nan 0.000 0.217 69 P C 1.053 178.331 177.300 -0.036 0.000 1.150 69 P CA 0.977 64.050 63.100 -0.046 0.000 0.832 69 P CB 0.153 31.834 31.700 -0.031 0.000 0.787 70 E N -0.447 119.735 120.200 -0.031 0.000 2.106 70 E HA -0.067 4.283 4.350 0.000 0.000 0.192 70 E C 2.318 178.903 176.600 -0.026 0.000 0.984 70 E CA 1.468 57.854 56.400 -0.024 0.000 0.806 70 E CB -1.350 28.338 29.700 -0.019 0.000 0.750 70 E HN 0.218 nan 8.360 nan 0.000 0.458 71 G N 0.491 109.270 108.800 -0.034 0.000 2.421 71 G HA2 -0.243 3.717 3.960 0.000 0.000 0.216 71 G HA3 -0.243 3.717 3.960 0.000 0.000 0.216 71 G C 1.746 176.626 174.900 -0.033 0.000 1.171 71 G CA 0.946 46.025 45.100 -0.034 0.000 0.775 71 G HN 0.178 nan 8.290 nan 0.000 0.543 72 V N 1.506 121.395 119.914 -0.042 0.000 2.287 72 V HA -0.184 3.936 4.120 0.000 0.000 0.248 72 V C 2.613 178.693 176.094 -0.023 0.000 1.053 72 V CA 2.232 64.509 62.300 -0.038 0.000 1.027 72 V CB -0.492 31.300 31.823 -0.051 0.000 0.646 72 V HN 0.275 nan 8.190 nan 0.000 0.447 73 D N 0.482 120.869 120.400 -0.022 0.000 2.133 73 D HA -0.185 4.455 4.640 0.000 0.000 0.195 73 D C 2.199 178.494 176.300 -0.009 0.000 0.997 73 D CA 1.803 55.795 54.000 -0.014 0.000 0.840 73 D CB -0.382 40.410 40.800 -0.013 0.000 0.947 73 D HN 0.472 nan 8.370 nan 0.000 0.452 74 A N 0.436 123.249 122.820 -0.011 0.000 1.930 74 A HA -0.116 4.204 4.320 0.000 0.000 0.217 74 A C 2.549 180.133 177.584 -0.000 0.000 1.175 74 A CA 1.142 53.175 52.037 -0.007 0.000 0.627 74 A CB -0.672 18.323 19.000 -0.009 0.000 0.815 74 A HN 0.148 nan 8.150 nan 0.000 0.443 75 V N -0.332 119.581 119.914 -0.001 0.000 2.261 75 V HA -0.247 3.873 4.120 0.000 0.000 0.246 75 V C 2.580 178.683 176.094 0.015 0.000 1.047 75 V CA 2.092 64.396 62.300 0.008 0.000 1.015 75 V CB -0.868 30.954 31.823 -0.001 0.000 0.642 75 V HN 0.370 nan 8.190 nan 0.000 0.446 76 V N 0.112 120.030 119.914 0.008 0.000 2.343 76 V HA -0.263 3.857 4.120 0.000 0.000 0.247 76 V C 2.564 178.667 176.094 0.016 0.000 1.051 76 V CA 2.328 64.635 62.300 0.012 0.000 1.036 76 V CB -0.624 31.202 31.823 0.005 0.000 0.654 76 V HN 0.644 nan 8.190 nan 0.000 0.451 77 E N 0.457 120.662 120.200 0.008 0.000 2.107 77 E HA -0.139 4.211 4.350 0.000 0.000 0.191 77 E C 2.258 178.861 176.600 0.005 0.000 0.982 77 E CA 1.661 58.063 56.400 0.004 0.000 0.809 77 E CB -0.337 29.362 29.700 -0.003 0.000 0.756 77 E HN 0.536 nan 8.360 nan 0.000 0.459 78 S N -0.562 115.145 115.700 0.011 0.000 2.368 78 S HA -0.114 4.356 4.470 0.000 0.000 0.225 78 S C 1.998 176.621 174.600 0.037 0.000 1.030 78 S CA 1.129 59.335 58.200 0.011 0.000 0.999 78 S CB -0.300 62.912 63.200 0.020 0.000 0.844 78 S HN 0.175 nan 8.310 nan 0.000 0.459 79 V N 2.089 122.051 119.914 0.080 0.000 2.343 79 V HA -0.169 3.951 4.120 0.000 0.000 0.247 79 V C 2.568 178.735 176.094 0.121 0.000 1.051 79 V CA 1.759 64.154 62.300 0.159 0.000 1.036 79 V CB -0.626 31.268 31.823 0.118 0.000 0.654 79 V HN 0.400 nan 8.190 nan 0.000 0.451 80 R N -0.023 120.511 120.500 0.057 0.000 2.073 80 R HA -0.152 4.188 4.340 0.000 0.000 0.234 80 R C 2.509 178.813 176.300 0.007 0.000 1.134 80 R CA 1.995 58.116 56.100 0.036 0.000 0.952 80 R CB -0.354 29.956 30.300 0.018 0.000 0.850 80 R HN 0.499 nan 8.270 nan 0.000 0.433 81 S N 0.091 115.779 115.700 -0.020 0.000 2.356 81 S HA -0.084 4.386 4.470 0.000 0.000 0.223 81 S C 1.968 176.494 174.600 -0.124 0.000 1.032 81 S CA 1.710 59.875 58.200 -0.058 0.000 1.005 81 S CB -0.037 63.129 63.200 -0.058 0.000 0.867 81 S HN 0.376 nan 8.310 nan 0.000 0.449 82 S N -0.066 115.511 115.700 -0.205 0.000 2.406 82 S HA 0.210 4.680 4.470 0.000 0.000 0.224 82 S C 0.971 175.210 174.600 -0.602 0.000 1.030 82 S CA 0.701 58.602 58.200 -0.499 0.000 0.958 82 S CB -0.074 62.643 63.200 -0.805 0.000 0.811 82 S HN 0.503 nan 8.310 nan 0.000 0.489 83 F N -0.341 119.588 119.950 -0.035 0.000 2.784 83 F HA 0.403 4.930 4.527 0.000 0.000 0.323 83 F C 1.823 177.609 175.800 -0.023 0.000 1.085 83 F CA 0.240 58.219 58.000 -0.035 0.000 1.196 83 F CB 0.298 39.281 39.000 -0.028 0.000 1.053 83 F HN 0.284 nan 8.300 nan 0.000 0.578 84 G N 0.242 109.120 108.800 0.129 0.000 2.527 84 G HA2 0.063 4.023 3.960 0.000 0.000 0.218 84 G HA3 0.063 4.023 3.960 0.000 0.000 0.218 84 G C 0.607 175.551 174.900 0.073 0.000 1.177 84 G CA -0.047 45.099 45.100 0.077 0.000 0.695 84 G HN 1.009 nan 8.290 nan 0.000 0.517 85 G N -1.076 107.783 108.800 0.098 0.000 2.349 85 G HA2 0.749 4.709 3.960 0.000 0.000 0.294 85 G HA3 0.749 4.709 3.960 0.000 0.000 0.294 85 G C -0.763 174.155 174.900 0.029 0.000 1.380 85 G CA 0.896 46.029 45.100 0.055 0.000 0.811 85 G HN 1.825 nan 8.290 nan 0.000 0.519 86 A N -0.846 121.965 122.820 -0.015 0.000 2.306 86 A HA 0.750 5.070 4.320 0.000 0.000 0.330 86 A C 0.255 177.790 177.584 -0.083 0.000 1.146 86 A CA -0.279 51.713 52.037 -0.075 0.000 0.827 86 A CB 1.143 20.096 19.000 -0.078 0.000 1.178 86 A HN 0.488 nan 8.150 nan 0.000 0.490 87 D N 0.069 120.393 120.400 -0.127 0.000 2.380 87 D HA 0.214 4.854 4.640 0.000 0.000 0.212 87 D C -0.124 176.091 176.300 -0.142 0.000 1.021 87 D CA 1.152 55.081 54.000 -0.119 0.000 0.884 87 D CB 0.516 41.237 40.800 -0.130 0.000 1.001 87 D HN 0.477 nan 8.370 nan 0.000 0.506 88 I N 1.125 121.576 120.570 -0.198 0.000 2.619 88 I HA 0.270 4.440 4.170 0.000 0.000 0.292 88 I C -1.446 174.549 176.117 -0.202 0.000 1.100 88 I CA -0.979 60.184 61.300 -0.230 0.000 1.043 88 I CB 3.101 40.847 38.000 -0.423 0.000 1.239 88 I HN -0.234 nan 8.210 nan 0.000 0.420 89 L N 7.625 128.765 121.223 -0.138 0.000 2.409 89 L HA 0.680 5.020 4.340 0.000 0.000 0.272 89 L C -1.501 175.326 176.870 -0.071 0.000 0.980 89 L CA -0.419 54.358 54.840 -0.104 0.000 0.826 89 L CB 1.944 43.958 42.059 -0.076 0.000 1.268 89 L HN 0.306 nan 8.230 nan 0.000 0.407 90 V N 5.047 124.942 119.914 -0.031 0.000 2.350 90 V HA 0.466 4.586 4.120 0.000 0.000 0.285 90 V C -0.259 175.843 176.094 0.014 0.000 1.014 90 V CA -0.707 61.622 62.300 0.047 0.000 0.831 90 V CB 1.351 33.269 31.823 0.158 0.000 1.000 90 V HN 0.747 nan 8.190 nan 0.000 0.433 91 N N 4.825 123.525 118.700 0.000 0.000 2.415 91 N HA 0.174 4.914 4.740 0.000 0.000 0.246 91 N C 0.554 176.111 175.510 0.078 0.000 1.078 91 N CA 0.043 53.114 53.050 0.035 0.000 0.942 91 N CB 1.139 39.680 38.487 0.090 0.000 1.140 91 N HN 0.783 nan 8.380 nan 0.000 0.501 92 N N 1.568 120.292 118.700 0.040 0.000 2.272 92 N HA -0.014 4.726 4.740 0.000 0.000 0.228 92 N C -0.157 175.371 175.510 0.030 0.000 1.206 92 N CA -0.130 52.941 53.050 0.036 0.000 0.855 92 N CB 0.501 38.971 38.487 -0.029 0.000 1.248 92 N HN 0.377 nan 8.380 nan 0.000 0.476 93 A N 0.889 123.715 122.820 0.009 0.000 2.567 93 A HA 0.498 4.818 4.320 0.000 0.000 0.240 93 A C 0.635 178.228 177.584 0.015 0.000 1.053 93 A CA 1.009 53.047 52.037 0.001 0.000 0.755 93 A CB -0.427 18.556 19.000 -0.028 0.000 0.978 93 A HN 0.507 nan 8.150 nan 0.000 0.507 94 G N -0.270 108.556 108.800 0.044 0.000 2.328 94 G HA2 0.601 4.561 3.960 0.000 0.000 0.295 94 G HA3 0.601 4.561 3.960 0.000 0.000 0.295 94 G C -0.873 174.114 174.900 0.144 0.000 1.413 94 G CA 0.297 45.457 45.100 0.100 0.000 0.817 94 G HN 1.359 nan 8.290 nan 0.000 0.546 95 T N -1.536 113.165 114.554 0.245 0.000 2.840 95 T HA 0.667 5.017 4.350 0.000 0.000 0.317 95 T C 0.577 175.454 174.700 0.295 0.000 1.401 95 T CA 0.626 62.846 62.100 0.200 0.000 1.028 95 T CB 1.214 70.159 68.868 0.128 0.000 1.317 95 T HN 1.703 nan 8.240 nan 0.000 0.495 96 G N 1.541 110.313 108.800 -0.046 0.000 2.634 96 G HA2 0.516 4.476 3.960 0.000 0.000 0.255 96 G HA3 0.516 4.476 3.960 0.000 0.000 0.255 96 G C 0.249 175.088 174.900 -0.102 0.000 1.205 96 G CA 0.241 45.076 45.100 -0.443 0.000 0.884 96 G HN 1.104 nan 8.290 nan 0.000 0.549 97 S N -0.973 114.542 115.700 -0.308 0.000 2.801 97 S HA 0.721 5.191 4.470 0.000 0.000 0.312 97 S C -0.505 173.977 174.600 -0.197 0.000 1.112 97 S CA -0.858 57.173 58.200 -0.280 0.000 0.943 97 S CB 2.239 65.020 63.200 -0.698 0.000 1.269 97 S HN 0.791 nan 8.310 nan 0.000 0.558 98 N N 1.095 119.681 118.700 -0.190 0.000 3.466 98 N HA 0.214 4.954 4.740 0.000 0.000 0.217 98 N C -1.811 173.621 175.510 -0.130 0.000 1.265 98 N CA -0.108 52.869 53.050 -0.122 0.000 0.887 98 N CB 0.926 39.339 38.487 -0.123 0.000 1.626 98 N HN 0.932 nan 8.380 nan 0.000 0.700 99 E N 0.220 120.346 120.200 -0.123 0.000 2.427 99 E HA 0.347 4.697 4.350 0.000 0.000 0.279 99 E C -1.310 175.274 176.600 -0.028 0.000 1.120 99 E CA -0.655 55.695 56.400 -0.085 0.000 0.869 99 E CB 0.354 29.969 29.700 -0.142 0.000 1.393 99 E HN 0.306 nan 8.360 nan 0.000 0.443 100 T N -1.856 112.714 114.554 0.027 0.000 2.945 100 T HA 0.578 4.928 4.350 0.000 0.000 0.286 100 T C 1.532 176.294 174.700 0.105 0.000 1.025 100 T CA -0.755 61.393 62.100 0.079 0.000 1.039 100 T CB 0.807 69.741 68.868 0.109 0.000 1.068 100 T HN 0.475 nan 8.240 nan 0.000 0.497 101 I N 0.666 121.334 120.570 0.165 0.000 2.286 101 I HA -0.150 4.020 4.170 0.000 0.000 0.248 101 I C 2.409 178.652 176.117 0.210 0.000 1.115 101 I CA 1.059 62.525 61.300 0.276 0.000 1.392 101 I CB -0.292 37.868 38.000 0.267 0.000 1.065 101 I HN 0.563 nan 8.210 nan 0.000 0.418 102 M N -0.136 119.547 119.600 0.139 0.000 2.213 102 M HA -0.149 4.331 4.480 0.000 0.000 0.263 102 M C 2.011 178.371 176.300 0.100 0.000 1.062 102 M CA 1.690 57.053 55.300 0.104 0.000 1.105 102 M CB -0.883 31.765 32.600 0.080 0.000 1.385 102 M HN 0.272 nan 8.290 nan 0.000 0.417 103 E N -0.323 119.938 120.200 0.102 0.000 2.340 103 E HA 0.220 4.570 4.350 0.000 0.000 0.198 103 E C 0.605 177.261 176.600 0.093 0.000 0.961 103 E CA 0.070 56.519 56.400 0.082 0.000 0.905 103 E CB 0.169 29.905 29.700 0.060 0.000 0.884 103 E HN 0.307 nan 8.360 nan 0.000 0.491 104 A N 1.986 124.880 122.820 0.123 0.000 2.477 104 A HA 0.407 4.727 4.320 0.000 0.000 0.246 104 A C 0.377 178.084 177.584 0.205 0.000 1.078 104 A CA 0.244 52.350 52.037 0.115 0.000 0.770 104 A CB 0.242 19.254 19.000 0.020 0.000 1.011 104 A HN 0.170 nan 8.150 nan 0.000 0.494 105 A N 2.064 124.974 122.820 0.149 0.000 2.407 105 A HA 0.386 4.706 4.320 0.000 0.000 0.248 105 A C 0.814 178.578 177.584 0.299 0.000 1.082 105 A CA -0.094 52.046 52.037 0.172 0.000 0.785 105 A CB 0.061 19.123 19.000 0.104 0.000 1.020 105 A HN 0.840 nan 8.150 nan 0.000 0.489 106 D N 0.918 121.468 120.400 0.250 0.000 2.158 106 D HA -0.146 4.494 4.640 0.000 0.000 0.197 106 D C 1.538 178.013 176.300 0.292 0.000 0.995 106 D CA 1.925 56.087 54.000 0.270 0.000 0.846 106 D CB -0.066 40.804 40.800 0.116 0.000 0.941 106 D HN 0.732 nan 8.370 nan 0.000 0.456 107 E N 0.312 120.637 120.200 0.207 0.000 2.204 107 E HA -0.123 4.227 4.350 0.000 0.000 0.195 107 E C 1.865 178.609 176.600 0.239 0.000 0.990 107 E CA 0.717 57.233 56.400 0.193 0.000 0.821 107 E CB -0.008 29.769 29.700 0.129 0.000 0.750 107 E HN 0.226 nan 8.360 nan 0.000 0.477 108 K N -0.721 119.805 120.400 0.210 0.000 2.062 108 K HA -0.121 4.199 4.320 0.000 0.000 0.205 108 K C 1.589 178.366 176.600 0.295 0.000 1.051 108 K CA 1.046 57.438 56.287 0.174 0.000 0.941 108 K CB -0.140 32.366 32.500 0.010 0.000 0.719 108 K HN 0.145 nan 8.250 nan 0.000 0.440 109 W N 1.444 122.873 121.300 0.214 0.000 2.338 109 W HA -0.203 4.457 4.660 0.000 0.000 0.304 109 W C 2.491 179.184 176.519 0.290 0.000 1.212 109 W CA 1.245 58.718 57.345 0.213 0.000 1.264 109 W CB -0.442 29.074 29.460 0.094 0.000 1.142 109 W HN 0.262 nan 8.180 nan 0.000 0.512 110 Q N -0.131 119.951 119.800 0.470 0.000 2.084 110 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 110 Q C 2.026 178.267 176.000 0.402 0.000 0.978 110 Q CA 1.892 57.927 55.803 0.388 0.000 0.844 110 Q CB -0.952 27.948 28.738 0.271 0.000 0.898 110 Q HN 0.383 nan 8.270 nan 0.000 0.426 111 F N -0.708 119.364 119.950 0.203 0.000 2.095 111 F HA -0.257 4.270 4.527 0.000 0.000 0.298 111 F C 1.396 177.199 175.800 0.006 0.000 1.104 111 F CA 1.639 59.672 58.000 0.055 0.000 1.232 111 F CB -0.242 38.740 39.000 -0.030 0.000 0.987 111 F HN 0.158 nan 8.300 nan 0.000 0.475 112 Y N -0.837 119.696 120.300 0.389 0.000 2.314 112 Y HA -0.238 4.312 4.550 0.000 0.000 0.293 112 Y C 2.455 178.458 175.900 0.173 0.000 1.129 112 Y CA 1.558 59.807 58.100 0.247 0.000 1.201 112 Y CB -0.917 37.678 38.460 0.225 0.000 0.999 112 Y HN 0.352 nan 8.280 nan 0.000 0.541 113 W N 1.694 123.115 121.300 0.202 0.000 2.335 113 W HA -0.209 4.451 4.660 0.000 0.000 0.311 113 W C 1.430 177.941 176.519 -0.014 0.000 1.213 113 W CA 1.865 59.268 57.345 0.096 0.000 1.274 113 W CB 0.021 29.554 29.460 0.121 0.000 1.148 113 W HN 0.126 nan 8.180 nan 0.000 0.498 114 E N 0.771 120.943 120.200 -0.048 0.000 2.072 114 E HA -0.228 4.122 4.350 0.000 0.000 0.191 114 E C 2.086 178.491 176.600 -0.326 0.000 0.985 114 E CA 1.452 57.705 56.400 -0.245 0.000 0.801 114 E CB -0.944 28.662 29.700 -0.157 0.000 0.750 114 E HN 0.355 nan 8.360 nan 0.000 0.452 115 L N 0.361 121.376 121.223 -0.346 0.000 2.044 115 L HA -0.060 4.280 4.340 0.000 0.000 0.205 115 L C 2.155 178.891 176.870 -0.223 0.000 1.075 115 L CA 1.425 56.055 54.840 -0.350 0.000 0.747 115 L CB -0.235 41.526 42.059 -0.496 0.000 0.903 115 L HN 0.021 nan 8.230 nan 0.000 0.435 116 L N -2.234 118.891 121.223 -0.164 0.000 2.298 116 L HA 0.038 4.378 4.340 0.000 0.000 0.209 116 L C 1.979 178.716 176.870 -0.222 0.000 1.084 116 L CA 0.236 55.007 54.840 -0.116 0.000 0.816 116 L CB -0.036 42.013 42.059 -0.017 0.000 0.967 116 L HN 0.078 nan 8.230 nan 0.000 0.460 117 V N -1.334 118.345 119.914 -0.391 0.000 2.599 117 V HA -0.036 4.084 4.120 0.000 0.000 0.237 117 V C 2.267 177.894 176.094 -0.778 0.000 1.081 117 V CA 0.524 62.441 62.300 -0.639 0.000 1.107 117 V CB -0.090 31.171 31.823 -0.937 0.000 0.808 117 V HN 0.189 nan 8.190 nan 0.000 0.486 118 M N 0.653 119.744 119.600 -0.849 0.000 2.213 118 M HA -0.091 4.389 4.480 0.000 0.000 0.263 118 M C 2.353 178.400 176.300 -0.422 0.000 1.062 118 M CA 1.957 56.873 55.300 -0.641 0.000 1.105 118 M CB -1.540 30.741 32.600 -0.532 0.000 1.385 118 M HN 0.418 nan 8.290 nan 0.000 0.417 119 A N 0.503 123.114 122.820 -0.348 0.000 1.883 119 A HA -0.061 4.259 4.320 0.000 0.000 0.217 119 A C 2.479 179.943 177.584 -0.200 0.000 1.186 119 A CA 2.355 54.255 52.037 -0.228 0.000 0.624 119 A CB -0.953 17.939 19.000 -0.180 0.000 0.822 119 A HN 0.478 nan 8.150 nan 0.000 0.444 120 A N -0.661 122.011 122.820 -0.247 0.000 1.902 120 A HA 0.017 4.337 4.320 0.000 0.000 0.217 120 A C 2.244 179.647 177.584 -0.302 0.000 1.181 120 A CA 1.778 53.722 52.037 -0.155 0.000 0.623 120 A CB -0.978 17.966 19.000 -0.093 0.000 0.818 120 A HN 0.406 nan 8.150 nan 0.000 0.443 121 V N 0.007 119.492 119.914 -0.714 0.000 2.255 121 V HA -0.309 3.811 4.120 0.000 0.000 0.247 121 V C 2.667 178.667 176.094 -0.156 0.000 1.051 121 V CA 2.453 64.433 62.300 -0.533 0.000 1.018 121 V CB -0.834 30.662 31.823 -0.545 0.000 0.641 121 V HN 0.543 nan 8.190 nan 0.000 0.445 122 R N -0.553 119.845 120.500 -0.170 0.000 2.092 122 R HA -0.028 4.312 4.340 0.000 0.000 0.231 122 R C 2.275 178.552 176.300 -0.040 0.000 1.119 122 R CA 1.181 57.229 56.100 -0.088 0.000 0.970 122 R CB -0.378 29.861 30.300 -0.102 0.000 0.864 122 R HN 0.409 nan 8.270 nan 0.000 0.440 123 L N 0.052 121.252 121.223 -0.037 0.000 2.056 123 L HA -0.125 4.215 4.340 0.000 0.000 0.207 123 L C 2.639 179.532 176.870 0.040 0.000 1.078 123 L CA 1.176 56.015 54.840 -0.001 0.000 0.749 123 L CB -0.513 41.544 42.059 -0.004 0.000 0.901 123 L HN 0.238 nan 8.230 nan 0.000 0.433 124 A N 0.064 122.942 122.820 0.097 0.000 1.877 124 A HA -0.217 4.103 4.320 0.000 0.000 0.216 124 A C 2.405 180.041 177.584 0.087 0.000 1.186 124 A CA 1.544 53.664 52.037 0.139 0.000 0.620 124 A CB -0.506 18.673 19.000 0.298 0.000 0.822 124 A HN 0.295 nan 8.150 nan 0.000 0.443 125 R N -1.082 119.461 120.500 0.073 0.000 2.091 125 R HA -0.133 4.207 4.340 0.000 0.000 0.238 125 R C 2.362 178.679 176.300 0.027 0.000 1.136 125 R CA 1.293 57.420 56.100 0.046 0.000 0.959 125 R CB -0.612 29.706 30.300 0.030 0.000 0.856 125 R HN 0.557 nan 8.270 nan 0.000 0.437 126 G N 0.394 109.206 108.800 0.019 0.000 2.403 126 G HA2 -0.142 3.818 3.960 0.000 0.000 0.216 126 G HA3 -0.142 3.818 3.960 0.000 0.000 0.216 126 G C 1.373 176.281 174.900 0.013 0.000 1.154 126 G CA 0.221 45.327 45.100 0.011 0.000 0.784 126 G HN 0.138 nan 8.290 nan 0.000 0.538 127 L N -0.028 121.205 121.223 0.015 0.000 2.463 127 L HA 0.161 4.501 4.340 0.000 0.000 0.219 127 L C 2.720 179.596 176.870 0.009 0.000 1.088 127 L CA -0.139 54.707 54.840 0.010 0.000 0.849 127 L CB 0.103 42.163 42.059 0.002 0.000 1.012 127 L HN 0.007 nan 8.230 nan 0.000 0.468 128 V N 1.194 121.118 119.914 0.017 0.000 2.332 128 V HA -0.175 3.945 4.120 0.000 0.000 0.248 128 V C -0.250 175.848 176.094 0.007 0.000 1.055 128 V CA 2.130 64.438 62.300 0.012 0.000 1.038 128 V CB -1.181 30.655 31.823 0.022 0.000 0.651 128 V HN 0.303 nan 8.190 nan 0.000 0.450 129 P HA -0.111 nan 4.420 nan 0.000 0.215 129 P C 1.693 178.997 177.300 0.005 0.000 1.153 129 P CA 1.802 64.907 63.100 0.007 0.000 0.853 129 P CB -0.294 31.412 31.700 0.009 0.000 0.788 130 G N -0.888 107.916 108.800 0.006 0.000 2.402 130 G HA2 -0.255 3.705 3.960 0.000 0.000 0.216 130 G HA3 -0.255 3.705 3.960 0.000 0.000 0.216 130 G C 1.565 176.466 174.900 0.001 0.000 1.162 130 G CA 0.702 45.806 45.100 0.007 0.000 0.777 130 G HN 0.197 nan 8.290 nan 0.000 0.539 131 M N -0.056 119.541 119.600 -0.006 0.000 2.117 131 M HA -0.020 4.460 4.480 0.000 0.000 0.262 131 M C 2.822 179.115 176.300 -0.012 0.000 1.065 131 M CA 1.212 56.503 55.300 -0.015 0.000 1.114 131 M CB -0.104 32.483 32.600 -0.021 0.000 1.361 131 M HN 0.138 nan 8.290 nan 0.000 0.408 132 R N -0.237 120.259 120.500 -0.007 0.000 2.096 132 R HA -0.184 4.156 4.340 0.000 0.000 0.240 132 R C 2.106 178.404 176.300 -0.004 0.000 1.139 132 R CA 1.798 57.895 56.100 -0.005 0.000 0.952 132 R CB -0.698 29.601 30.300 -0.002 0.000 0.854 132 R HN 0.475 nan 8.270 nan 0.000 0.436 133 A N 0.814 123.633 122.820 -0.001 0.000 2.066 133 A HA -0.092 4.228 4.320 0.000 0.000 0.218 133 A C 1.889 179.474 177.584 0.001 0.000 1.157 133 A CA 0.854 52.892 52.037 0.002 0.000 0.670 133 A CB -0.173 18.829 19.000 0.005 0.000 0.804 133 A HN 0.225 nan 8.150 nan 0.000 0.453 134 R N -1.488 119.011 120.500 -0.002 0.000 2.299 134 R HA 0.186 4.526 4.340 0.000 0.000 0.197 134 R C 1.239 177.534 176.300 -0.007 0.000 0.971 134 R CA 0.598 56.696 56.100 -0.003 0.000 1.030 134 R CB 0.022 30.317 30.300 -0.007 0.000 0.932 134 R HN 0.648 nan 8.270 nan 0.000 0.477 135 G N -0.567 108.228 108.800 -0.008 0.000 2.179 135 G HA2 -0.116 3.844 3.960 0.000 0.000 0.220 135 G HA3 -0.116 3.844 3.960 0.000 0.000 0.220 135 G C 0.303 175.195 174.900 -0.013 0.000 0.990 135 G CA -0.420 44.674 45.100 -0.009 0.000 0.646 135 G HN 0.748 nan 8.290 nan 0.000 0.517 136 G N -2.016 106.773 108.800 -0.018 0.000 2.346 136 G HA2 0.667 4.627 3.960 0.000 0.000 0.294 136 G HA3 0.667 4.627 3.960 0.000 0.000 0.294 136 G C 0.315 175.196 174.900 -0.032 0.000 1.294 136 G CA 1.120 46.207 45.100 -0.023 0.000 0.962 136 G HN 2.431 nan 8.290 nan 0.000 0.508 137 G N -1.850 106.928 108.800 -0.038 0.000 2.323 137 G HA2 0.802 4.762 3.960 0.000 0.000 0.291 137 G HA3 0.802 4.762 3.960 0.000 0.000 0.291 137 G C -0.973 173.897 174.900 -0.049 0.000 1.278 137 G CA 0.990 46.059 45.100 -0.051 0.000 0.860 137 G HN 2.437 nan 8.290 nan 0.000 0.504 138 A N -0.526 122.258 122.820 -0.059 0.000 2.422 138 A HA 0.851 5.171 4.320 0.000 0.000 0.302 138 A C -0.961 176.592 177.584 -0.053 0.000 1.041 138 A CA -0.513 51.496 52.037 -0.046 0.000 0.708 138 A CB 1.133 20.111 19.000 -0.037 0.000 1.257 138 A HN 0.955 nan 8.150 nan 0.000 0.414 139 I N 3.287 123.829 120.570 -0.046 0.000 2.498 139 I HA 0.435 4.605 4.170 0.000 0.000 0.290 139 I C -1.023 175.026 176.117 -0.114 0.000 1.032 139 I CA -0.603 60.642 61.300 -0.092 0.000 1.073 139 I CB 1.818 39.764 38.000 -0.091 0.000 1.251 139 I HN 0.401 nan 8.210 nan 0.000 0.426 140 I N 4.888 125.378 120.570 -0.134 0.000 2.509 140 I HA 0.344 4.514 4.170 0.000 0.000 0.293 140 I C -0.564 175.422 176.117 -0.219 0.000 1.020 140 I CA -0.752 60.506 61.300 -0.070 0.000 1.088 140 I CB 1.585 39.666 38.000 0.136 0.000 1.267 140 I HN 0.541 nan 8.210 nan 0.000 0.430 141 H N 3.539 122.683 119.070 0.125 0.000 2.541 141 H HA 0.245 4.801 4.556 0.000 0.000 0.316 141 H C 0.246 175.658 175.328 0.141 0.000 1.043 141 H CA -0.256 55.870 56.048 0.129 0.000 1.232 141 H CB 0.842 30.664 29.762 0.099 0.000 1.406 141 H HN 0.472 nan 8.280 nan 0.000 0.469 142 N N 3.182 122.060 118.700 0.297 0.000 2.448 142 N HA 0.250 4.990 4.740 0.000 0.000 0.250 142 N C 0.152 175.764 175.510 0.170 0.000 1.136 142 N CA -0.284 52.955 53.050 0.315 0.000 0.953 142 N CB 0.380 39.087 38.487 0.368 0.000 1.251 142 N HN 0.698 nan 8.380 nan 0.000 0.502 143 A N 3.093 125.963 122.820 0.083 0.000 3.272 143 A HA 0.482 4.802 4.320 0.000 0.000 0.201 143 A C 0.352 177.928 177.584 -0.013 0.000 2.039 143 A CA 0.162 52.197 52.037 -0.004 0.000 0.955 143 A CB 0.027 18.992 19.000 -0.059 0.000 1.292 143 A HN 0.578 nan 8.150 nan 0.000 0.453 144 S N -3.138 112.526 115.700 -0.060 0.000 2.714 144 S HA 0.192 4.662 4.470 0.000 0.000 0.284 144 S C 0.279 174.866 174.600 -0.023 0.000 1.019 144 S CA 0.042 58.250 58.200 0.013 0.000 0.856 144 S CB -0.089 63.170 63.200 0.098 0.000 1.075 144 S HN 1.086 nan 8.310 nan 0.000 0.455 145 I N 2.339 122.946 120.570 0.062 0.000 2.399 145 I HA -0.142 4.028 4.170 0.000 0.000 0.254 145 I C 1.998 178.220 176.117 0.176 0.000 1.146 145 I CA 2.072 63.487 61.300 0.193 0.000 1.412 145 I CB -0.161 37.971 38.000 0.219 0.000 1.076 145 I HN 0.770 nan 8.210 nan 0.000 0.432 146 C N 1.167 120.541 119.300 0.125 0.000 2.430 146 C HA 0.002 4.462 4.460 0.000 0.000 0.288 146 C C 2.931 177.947 174.990 0.044 0.000 1.448 146 C CA 0.622 59.699 59.018 0.097 0.000 1.784 146 C CB -1.898 25.945 27.740 0.171 0.000 1.776 146 C HN 0.684 nan 8.230 nan 0.000 0.547 147 A N 0.683 123.511 122.820 0.014 0.000 2.067 147 A HA 0.010 4.330 4.320 0.000 0.000 0.219 147 A C 2.118 179.739 177.584 0.061 0.000 1.158 147 A CA 2.194 54.228 52.037 -0.005 0.000 0.661 147 A CB -0.282 18.689 19.000 -0.050 0.000 0.801 147 A HN 0.671 nan 8.150 nan 0.000 0.452 148 V N -4.649 115.342 119.914 0.128 0.000 3.371 148 V HA 0.266 4.386 4.120 0.000 0.000 0.246 148 V C 0.678 176.835 176.094 0.105 0.000 1.303 148 V CA 0.513 62.897 62.300 0.141 0.000 1.156 148 V CB -0.206 31.757 31.823 0.232 0.000 0.929 148 V HN 0.373 nan 8.190 nan 0.000 0.459 149 Q N 2.826 122.696 119.800 0.116 0.000 2.508 149 Q HA 0.449 4.789 4.340 0.000 0.000 0.247 149 Q C -2.777 173.267 176.000 0.072 0.000 1.047 149 Q CA -2.265 53.589 55.803 0.084 0.000 0.783 149 Q CB 1.986 30.772 28.738 0.080 0.000 1.172 149 Q HN 0.436 nan 8.270 nan 0.000 0.515 150 P HA 0.036 nan 4.420 nan 0.000 0.271 150 P C -0.621 176.687 177.300 0.014 0.000 1.216 150 P CA 0.070 63.191 63.100 0.035 0.000 0.771 150 P CB 1.008 32.735 31.700 0.044 0.000 0.864 151 L N 4.345 125.511 121.223 -0.096 0.000 2.326 151 L HA 0.207 4.547 4.340 0.000 0.000 0.278 151 L C 2.126 178.812 176.870 -0.306 0.000 1.092 151 L CA -0.737 53.968 54.840 -0.225 0.000 0.810 151 L CB 0.594 42.322 42.059 -0.551 0.000 1.153 151 L HN 0.601 nan 8.230 nan 0.000 0.439 152 W N 3.176 124.414 121.300 -0.103 0.000 2.325 152 W HA -0.269 4.391 4.660 -0.000 0.000 0.299 152 W C 1.491 178.000 176.519 -0.015 0.000 1.215 152 W CA 1.160 58.500 57.345 -0.008 0.000 1.244 152 W CB -1.040 28.476 29.460 0.093 0.000 1.140 152 W HN 0.729 nan 8.180 nan 0.000 0.523 153 Y N 2.255 121.935 120.300 -1.032 0.000 2.546 153 Y HA 0.212 4.762 4.550 0.000 0.000 0.287 153 Y C 0.834 176.437 175.900 -0.495 0.000 1.158 153 Y CA 0.761 58.229 58.100 -1.053 0.000 1.307 153 Y CB -1.075 36.468 38.460 -1.527 0.000 1.036 153 Y HN 0.189 nan 8.280 nan 0.000 0.532 154 E N 1.145 120.992 120.200 -0.589 0.000 3.898 154 E HA 0.248 4.598 4.350 0.000 0.000 0.219 154 E C -2.502 173.937 176.600 -0.268 0.000 1.207 154 E CA -2.088 54.075 56.400 -0.396 0.000 1.240 154 E CB 0.916 30.330 29.700 -0.475 0.000 1.239 154 E HN 0.116 nan 8.360 nan 0.000 0.422 155 P HA -0.143 nan 4.420 nan 0.000 0.217 155 P C 1.463 178.632 177.300 -0.219 0.000 1.150 155 P CA 0.873 63.902 63.100 -0.118 0.000 0.832 155 P CB 0.309 32.002 31.700 -0.012 0.000 0.787 156 I N -1.563 118.683 120.570 -0.539 0.000 2.179 156 I HA -0.269 3.901 4.170 0.000 0.000 0.242 156 I C 2.774 178.671 176.117 -0.368 0.000 1.088 156 I CA 1.561 62.388 61.300 -0.789 0.000 1.357 156 I CB -0.925 36.370 38.000 -1.174 0.000 1.051 156 I HN -0.129 nan 8.210 nan 0.000 0.409 157 Y N 2.578 122.564 120.300 -0.524 0.000 2.165 157 Y HA -0.317 4.233 4.550 0.000 0.000 0.286 157 Y C 2.466 178.295 175.900 -0.120 0.000 1.155 157 Y CA 1.869 59.800 58.100 -0.281 0.000 1.164 157 Y CB -0.340 37.956 38.460 -0.273 0.000 0.978 157 Y HN 0.226 nan 8.280 nan 0.000 0.513 158 N N -0.185 118.518 118.700 0.004 0.000 2.069 158 N HA -0.184 4.556 4.740 0.000 0.000 0.191 158 N C 1.992 177.495 175.510 -0.012 0.000 1.031 158 N CA 1.808 54.847 53.050 -0.019 0.000 0.852 158 N CB -0.816 37.679 38.487 0.013 0.000 1.018 158 N HN 0.319 nan 8.380 nan 0.000 0.423 159 V N 1.449 121.393 119.914 0.051 0.000 2.307 159 V HA -0.198 3.922 4.120 0.000 0.000 0.245 159 V C 2.618 178.792 176.094 0.134 0.000 1.045 159 V CA 2.218 64.601 62.300 0.138 0.000 1.024 159 V CB -1.125 30.884 31.823 0.309 0.000 0.651 159 V HN 0.541 nan 8.190 nan 0.000 0.449 160 T N -2.480 112.146 114.554 0.120 0.000 2.904 160 T HA -0.139 4.211 4.350 0.000 0.000 0.267 160 T C 1.887 176.593 174.700 0.010 0.000 1.059 160 T CA 0.783 62.973 62.100 0.149 0.000 1.137 160 T CB -0.210 68.798 68.868 0.232 0.000 0.879 160 T HN 0.251 nan 8.240 nan 0.000 0.467 161 K N 1.669 121.986 120.400 -0.139 0.000 2.097 161 K HA 0.218 4.538 4.320 0.000 0.000 0.205 161 K C 2.747 179.300 176.600 -0.079 0.000 1.050 161 K CA 1.279 57.450 56.287 -0.194 0.000 0.938 161 K CB -0.965 31.287 32.500 -0.413 0.000 0.718 161 K HN 0.509 nan 8.250 nan 0.000 0.442 162 A N 1.664 124.465 122.820 -0.031 0.000 1.883 162 A HA -0.145 4.175 4.320 0.000 0.000 0.217 162 A C 2.446 180.056 177.584 0.044 0.000 1.186 162 A CA 2.259 54.306 52.037 0.016 0.000 0.624 162 A CB -0.698 18.328 19.000 0.043 0.000 0.822 162 A HN 0.303 nan 8.150 nan 0.000 0.444 163 A N -0.551 122.320 122.820 0.086 0.000 1.908 163 A HA -0.098 4.222 4.320 0.000 0.000 0.218 163 A C 2.155 179.788 177.584 0.082 0.000 1.181 163 A CA 1.884 54.003 52.037 0.136 0.000 0.627 163 A CB -0.670 18.494 19.000 0.273 0.000 0.818 163 A HN 0.753 nan 8.150 nan 0.000 0.445 164 L N -0.770 120.464 121.223 0.018 0.000 2.046 164 L HA -0.134 4.206 4.340 0.000 0.000 0.208 164 L C 2.500 179.359 176.870 -0.019 0.000 1.077 164 L CA 2.578 57.407 54.840 -0.019 0.000 0.747 164 L CB -0.508 41.522 42.059 -0.048 0.000 0.896 164 L HN 0.542 nan 8.230 nan 0.000 0.432 165 M N -1.670 117.916 119.600 -0.025 0.000 2.108 165 M HA -0.274 4.206 4.480 0.000 0.000 0.261 165 M C 2.240 178.514 176.300 -0.043 0.000 1.066 165 M CA 2.379 57.653 55.300 -0.043 0.000 1.107 165 M CB -0.113 32.461 32.600 -0.043 0.000 1.356 165 M HN 0.485 nan 8.290 nan 0.000 0.406 166 M N 0.002 119.601 119.600 -0.001 0.000 2.132 166 M HA -0.140 4.340 4.480 0.000 0.000 0.263 166 M C 1.766 178.053 176.300 -0.022 0.000 1.065 166 M CA 1.745 57.045 55.300 -0.000 0.000 1.122 166 M CB -0.903 31.721 32.600 0.040 0.000 1.365 166 M HN 0.399 nan 8.290 nan 0.000 0.411 167 F N -0.019 119.857 119.950 -0.123 0.000 2.091 167 F HA -0.255 4.272 4.527 0.000 0.000 0.299 167 F C 2.530 178.186 175.800 -0.241 0.000 1.103 167 F CA 2.163 60.058 58.000 -0.176 0.000 1.228 167 F CB -1.192 37.666 39.000 -0.237 0.000 0.984 167 F HN 0.307 nan 8.300 nan 0.000 0.477 168 S N -0.103 115.325 115.700 -0.454 0.000 2.368 168 S HA -0.342 4.128 4.470 0.000 0.000 0.226 168 S C 2.178 176.598 174.600 -0.301 0.000 1.044 168 S CA 2.017 59.948 58.200 -0.447 0.000 1.062 168 S CB -0.568 62.543 63.200 -0.148 0.000 0.931 168 S HN 0.436 nan 8.310 nan 0.000 0.440 169 K N 0.641 120.914 120.400 -0.212 0.000 2.063 169 K HA -0.091 4.229 4.320 0.000 0.000 0.208 169 K C 2.270 178.758 176.600 -0.187 0.000 1.048 169 K CA 2.387 58.579 56.287 -0.159 0.000 0.928 169 K CB -1.077 31.359 32.500 -0.106 0.000 0.713 169 K HN 0.642 nan 8.250 nan 0.000 0.442 170 T N -0.855 113.558 114.554 -0.234 0.000 2.821 170 T HA -0.138 4.212 4.350 0.000 0.000 0.267 170 T C 1.809 176.340 174.700 -0.281 0.000 1.046 170 T CA 1.186 63.159 62.100 -0.212 0.000 1.139 170 T CB -0.424 68.350 68.868 -0.157 0.000 0.871 170 T HN 0.173 nan 8.240 nan 0.000 0.454 171 L N 1.730 122.655 121.223 -0.497 0.000 2.093 171 L HA 0.312 4.652 4.340 0.000 0.000 0.208 171 L C 2.853 179.593 176.870 -0.218 0.000 1.085 171 L CA 1.563 56.145 54.840 -0.431 0.000 0.755 171 L CB -1.215 40.446 42.059 -0.664 0.000 0.904 171 L HN 0.355 nan 8.230 nan 0.000 0.435 172 A N -0.928 121.777 122.820 -0.191 0.000 1.883 172 A HA -0.272 4.048 4.320 0.000 0.000 0.217 172 A C 2.368 179.893 177.584 -0.098 0.000 1.186 172 A CA 2.623 54.592 52.037 -0.114 0.000 0.624 172 A CB -1.406 17.535 19.000 -0.100 0.000 0.822 172 A HN 0.616 nan 8.150 nan 0.000 0.444 173 T N -2.713 111.780 114.554 -0.103 0.000 2.985 173 T HA -0.043 4.307 4.350 0.000 0.000 0.266 173 T C 1.668 176.329 174.700 -0.066 0.000 1.076 173 T CA 1.354 63.407 62.100 -0.078 0.000 1.135 173 T CB -0.172 68.653 68.868 -0.071 0.000 0.890 173 T HN 0.617 nan 8.240 nan 0.000 0.480 174 E N 1.110 121.264 120.200 -0.076 0.000 2.106 174 E HA -0.091 4.259 4.350 0.000 0.000 0.192 174 E C 1.977 178.551 176.600 -0.043 0.000 0.984 174 E CA 1.492 57.859 56.400 -0.055 0.000 0.806 174 E CB 0.075 29.740 29.700 -0.058 0.000 0.750 174 E HN 0.600 nan 8.360 nan 0.000 0.458 175 V N -1.589 118.295 119.914 -0.050 0.000 3.528 175 V HA 0.130 4.250 4.120 0.000 0.000 0.294 175 V C 1.823 177.897 176.094 -0.035 0.000 1.404 175 V CA -0.040 62.239 62.300 -0.035 0.000 1.065 175 V CB 0.214 32.019 31.823 -0.029 0.000 0.904 175 V HN 0.128 nan 8.190 nan 0.000 0.435 176 I N 1.390 121.934 120.570 -0.044 0.000 2.335 176 I HA -0.139 4.031 4.170 0.000 0.000 0.251 176 I C 2.348 178.446 176.117 -0.031 0.000 1.129 176 I CA 1.762 63.036 61.300 -0.043 0.000 1.402 176 I CB -0.511 37.453 38.000 -0.059 0.000 1.069 176 I HN 0.373 nan 8.210 nan 0.000 0.424 177 K N 0.345 120.729 120.400 -0.027 0.000 2.117 177 K HA -0.273 4.047 4.320 0.000 0.000 0.215 177 K C 0.980 177.572 176.600 -0.014 0.000 1.053 177 K CA 2.261 58.538 56.287 -0.018 0.000 0.935 177 K CB -0.219 32.271 32.500 -0.016 0.000 0.719 177 K HN 0.418 nan 8.250 nan 0.000 0.460 178 D N -0.230 120.161 120.400 -0.016 0.000 2.325 178 D HA -0.028 4.612 4.640 0.000 0.000 0.225 178 D C -0.031 176.260 176.300 -0.014 0.000 1.096 178 D CA 0.217 54.210 54.000 -0.013 0.000 0.844 178 D CB -0.141 40.652 40.800 -0.012 0.000 0.925 178 D HN 0.291 nan 8.370 nan 0.000 0.513 179 N N 0.449 119.139 118.700 -0.016 0.000 2.747 179 N HA -0.205 4.535 4.740 0.000 0.000 0.249 179 N C -1.044 174.452 175.510 -0.023 0.000 1.107 179 N CA 0.340 53.380 53.050 -0.018 0.000 0.707 179 N CB -1.549 36.931 38.487 -0.012 0.000 1.054 179 N HN 0.278 nan 8.380 nan 0.000 0.555 180 I N 0.845 121.400 120.570 -0.026 0.000 2.321 180 I HA 0.276 4.446 4.170 0.000 0.000 0.291 180 I C 0.465 176.562 176.117 -0.033 0.000 0.998 180 I CA -0.599 60.684 61.300 -0.029 0.000 1.227 180 I CB 1.269 39.254 38.000 -0.025 0.000 1.368 180 I HN -0.000 nan 8.210 nan 0.000 0.466 181 R N 5.515 125.995 120.500 -0.032 0.000 2.265 181 R HA 0.590 4.930 4.340 0.000 0.000 0.328 181 R C -1.131 175.158 176.300 -0.018 0.000 0.969 181 R CA -0.631 55.450 56.100 -0.031 0.000 0.832 181 R CB 1.781 32.063 30.300 -0.030 0.000 1.139 181 R HN 0.344 nan 8.270 nan 0.000 0.457 182 V N 3.873 123.778 119.914 -0.015 0.000 2.459 182 V HA 0.438 4.558 4.120 0.000 0.000 0.295 182 V C -0.056 176.057 176.094 0.032 0.000 1.029 182 V CA -0.788 61.519 62.300 0.012 0.000 0.874 182 V CB 1.533 33.363 31.823 0.013 0.000 0.985 182 V HN 0.793 nan 8.190 nan 0.000 0.438 183 N N 1.505 120.249 118.700 0.072 0.000 2.774 183 N HA 0.535 5.275 4.740 0.000 0.000 0.264 183 N C -1.613 173.961 175.510 0.106 0.000 1.415 183 N CA -0.355 52.743 53.050 0.080 0.000 0.815 183 N CB 2.328 40.916 38.487 0.169 0.000 1.514 183 N HN 0.704 nan 8.380 nan 0.000 0.523 184 C N 1.147 120.470 119.300 0.039 0.000 2.498 184 C HA 0.698 5.158 4.460 0.000 0.000 0.316 184 C C -0.679 174.265 174.990 -0.076 0.000 1.209 184 C CA -0.489 58.538 59.018 0.015 0.000 1.518 184 C CB -0.491 27.231 27.740 -0.030 0.000 2.147 184 C HN 0.587 nan 8.230 nan 0.000 0.483 185 I N 5.688 126.178 120.570 -0.134 0.000 2.404 185 I HA 0.373 4.543 4.170 0.000 0.000 0.293 185 I C -0.536 175.441 176.117 -0.233 0.000 0.992 185 I CA -0.169 60.969 61.300 -0.268 0.000 1.149 185 I CB 1.431 39.067 38.000 -0.606 0.000 1.315 185 I HN 0.626 nan 8.210 nan 0.000 0.446 186 N N 7.490 125.954 118.700 -0.394 0.000 2.706 186 N HA 0.362 5.102 4.740 0.000 0.000 0.240 186 N C -2.668 172.714 175.510 -0.214 0.000 1.039 186 N CA -1.498 51.300 53.050 -0.420 0.000 0.888 186 N CB 1.406 39.260 38.487 -1.055 0.000 1.128 186 N HN 0.183 nan 8.380 nan 0.000 0.512 187 P HA 0.218 nan 4.420 nan 0.000 0.278 187 P C 0.655 178.006 177.300 0.085 0.000 1.238 187 P CA -0.242 62.891 63.100 0.055 0.000 0.794 187 P CB 1.152 32.939 31.700 0.146 0.000 0.955 188 G N 1.817 110.661 108.800 0.074 0.000 2.928 188 G HA2 0.289 4.249 3.960 0.000 0.000 0.163 188 G HA3 0.289 4.249 3.960 0.000 0.000 0.163 188 G C -0.482 174.430 174.900 0.020 0.000 1.573 188 G CA -0.709 44.417 45.100 0.044 0.000 1.084 188 G HN 0.404 nan 8.290 nan 0.000 0.569 189 L N 1.530 122.665 121.223 -0.146 0.000 2.385 189 L HA 0.259 4.599 4.340 0.000 0.000 0.281 189 L C -0.604 176.196 176.870 -0.118 0.000 1.106 189 L CA -0.169 54.452 54.840 -0.364 0.000 0.856 189 L CB 0.415 41.781 42.059 -1.155 0.000 1.186 189 L HN 0.145 nan 8.230 nan 0.000 0.453 190 I N 4.956 125.646 120.570 0.201 0.000 2.406 190 I HA 0.186 4.356 4.170 0.000 0.000 0.290 190 I C -0.108 176.272 176.117 0.437 0.000 0.999 190 I CA -0.891 60.590 61.300 0.301 0.000 1.124 190 I CB 1.739 39.894 38.000 0.258 0.000 1.289 190 I HN 0.385 nan 8.210 nan 0.000 0.441 191 L N 7.887 129.317 121.223 0.345 0.000 2.454 191 L HA 0.251 4.591 4.340 0.000 0.000 0.284 191 L C 0.641 177.631 176.870 0.200 0.000 1.139 191 L CA 0.582 55.509 54.840 0.145 0.000 0.911 191 L CB -0.344 41.689 42.059 -0.044 0.000 1.262 191 L HN 0.856 nan 8.230 nan 0.000 0.453 192 T N 1.691 116.446 114.554 0.336 0.000 2.927 192 T HA 0.569 4.919 4.350 0.000 0.000 0.286 192 T C -1.906 172.899 174.700 0.175 0.000 1.040 192 T CA -1.799 60.440 62.100 0.232 0.000 1.010 192 T CB 1.303 70.312 68.868 0.236 0.000 1.177 192 T HN 0.207 nan 8.240 nan 0.000 0.546 193 P HA -0.050 nan 4.420 nan 0.000 0.216 193 P C 0.822 178.127 177.300 0.008 0.000 1.150 193 P CA 1.015 64.129 63.100 0.023 0.000 0.837 193 P CB -0.057 31.641 31.700 -0.003 0.000 0.786 194 D N -2.237 118.162 120.400 -0.002 0.000 2.218 194 D HA -0.140 4.500 4.640 0.000 0.000 0.204 194 D C 1.740 177.996 176.300 -0.074 0.000 0.976 194 D CA 0.858 54.811 54.000 -0.079 0.000 0.853 194 D CB -0.673 40.040 40.800 -0.146 0.000 0.939 194 D HN 0.269 nan 8.370 nan 0.000 0.481 195 W N 0.606 121.910 121.300 0.007 0.000 2.358 195 W HA -0.030 4.630 4.660 0.000 0.000 0.303 195 W C 2.220 178.729 176.519 -0.016 0.000 1.208 195 W CA 0.355 57.719 57.345 0.032 0.000 1.274 195 W CB -0.201 29.272 29.460 0.022 0.000 1.138 195 W HN -0.048 nan 8.180 nan 0.000 0.515 196 I N 0.113 120.778 120.570 0.159 0.000 2.252 196 I HA -0.290 3.880 4.170 0.000 0.000 0.245 196 I C 2.465 178.493 176.117 -0.148 0.000 1.102 196 I CA 1.307 62.577 61.300 -0.050 0.000 1.385 196 I CB -0.604 37.254 38.000 -0.237 0.000 1.064 196 I HN -0.072 nan 8.210 nan 0.000 0.414 197 K N 0.762 121.090 120.400 -0.120 0.000 2.026 197 K HA -0.184 4.136 4.320 0.000 0.000 0.208 197 K C 2.063 178.591 176.600 -0.120 0.000 1.048 197 K CA 2.013 58.216 56.287 -0.141 0.000 0.929 197 K CB -0.099 32.330 32.500 -0.118 0.000 0.713 197 K HN 0.209 nan 8.250 nan 0.000 0.439 198 T N 0.788 115.288 114.554 -0.091 0.000 2.746 198 T HA -0.127 4.223 4.350 0.000 0.000 0.267 198 T C 1.853 176.451 174.700 -0.171 0.000 1.039 198 T CA 1.326 63.353 62.100 -0.122 0.000 1.142 198 T CB -0.290 68.506 68.868 -0.119 0.000 0.866 198 T HN 0.427 nan 8.240 nan 0.000 0.444 199 A N 1.748 124.541 122.820 -0.045 0.000 1.902 199 A HA -0.118 4.202 4.320 0.000 0.000 0.217 199 A C 2.269 179.833 177.584 -0.033 0.000 1.181 199 A CA 1.491 53.493 52.037 -0.057 0.000 0.623 199 A CB -0.398 18.843 19.000 0.402 0.000 0.818 199 A HN 0.446 nan 8.150 nan 0.000 0.443 200 K N -0.777 119.597 120.400 -0.043 0.000 2.097 200 K HA -0.164 4.156 4.320 0.000 0.000 0.205 200 K C 2.107 178.662 176.600 -0.075 0.000 1.050 200 K CA 1.486 57.734 56.287 -0.064 0.000 0.938 200 K CB -0.069 32.308 32.500 -0.204 0.000 0.718 200 K HN 0.532 nan 8.250 nan 0.000 0.442 201 E N 1.434 121.566 120.200 -0.114 0.000 2.072 201 E HA -0.108 4.242 4.350 0.000 0.000 0.191 201 E C 1.636 178.167 176.600 -0.115 0.000 0.985 201 E CA 1.093 57.429 56.400 -0.108 0.000 0.801 201 E CB -0.106 29.524 29.700 -0.117 0.000 0.750 201 E HN 0.190 nan 8.360 nan 0.000 0.452 202 L N 0.255 121.364 121.223 -0.190 0.000 2.552 202 L HA 0.049 4.389 4.340 0.000 0.000 0.227 202 L C 1.672 178.469 176.870 -0.122 0.000 1.146 202 L CA 1.305 56.022 54.840 -0.205 0.000 0.858 202 L CB -0.228 41.585 42.059 -0.410 0.000 0.969 202 L HN 0.285 nan 8.230 nan 0.000 0.451 203 T N -4.629 109.882 114.554 -0.072 0.000 3.044 203 T HA 0.048 4.398 4.350 0.000 0.000 0.260 203 T C 1.556 176.272 174.700 0.026 0.000 1.019 203 T CA -0.355 61.754 62.100 0.014 0.000 0.921 203 T CB 0.116 69.035 68.868 0.085 0.000 1.053 203 T HN 0.316 nan 8.240 nan 0.000 0.533 204 K N 1.382 121.782 120.400 0.001 0.000 2.152 204 K HA -0.099 4.221 4.320 0.000 0.000 0.206 204 K C 0.762 177.369 176.600 0.011 0.000 1.048 204 K CA 1.646 57.936 56.287 0.006 0.000 0.933 204 K CB -0.206 32.285 32.500 -0.014 0.000 0.721 204 K HN 0.182 nan 8.250 nan 0.000 0.447 205 D N 0.881 121.286 120.400 0.009 0.000 2.368 205 D HA 0.004 4.644 4.640 0.000 0.000 0.218 205 D C -0.038 176.274 176.300 0.020 0.000 1.112 205 D CA 0.214 54.221 54.000 0.012 0.000 0.834 205 D CB 0.398 41.201 40.800 0.006 0.000 0.953 205 D HN 0.510 nan 8.370 nan 0.000 0.505 206 N N -1.002 117.715 118.700 0.028 0.000 2.305 206 N HA 0.217 4.957 4.740 0.000 0.000 0.248 206 N C 1.032 176.565 175.510 0.040 0.000 1.290 206 N CA -0.026 53.045 53.050 0.034 0.000 0.873 206 N CB 0.879 39.391 38.487 0.041 0.000 1.261 206 N HN -0.009 nan 8.380 nan 0.000 0.504 207 G N -1.238 107.587 108.800 0.040 0.000 2.260 207 G HA2 0.079 4.039 3.960 0.000 0.000 0.179 207 G HA3 0.079 4.039 3.960 0.000 0.000 0.179 207 G C 0.790 175.725 174.900 0.059 0.000 1.002 207 G CA 0.053 45.178 45.100 0.042 0.000 0.677 207 G HN 1.229 nan 8.290 nan 0.000 0.486 208 G N 0.089 108.935 108.800 0.076 0.000 2.203 208 G HA2 -0.241 3.719 3.960 0.000 0.000 0.263 208 G HA3 -0.241 3.719 3.960 0.000 0.000 0.263 208 G C 0.184 175.183 174.900 0.166 0.000 1.012 208 G CA 1.106 46.279 45.100 0.122 0.000 0.749 208 G HN 1.344 nan 8.290 nan 0.000 0.512 209 D N 0.922 121.385 120.400 0.105 0.000 2.600 209 D HA 0.170 4.811 4.640 0.000 0.000 0.226 209 D C 1.793 178.143 176.300 0.083 0.000 1.119 209 D CA -0.325 53.698 54.000 0.039 0.000 1.051 209 D CB -0.726 40.082 40.800 0.013 0.000 1.106 209 D HN 0.552 nan 8.370 nan 0.000 0.491 210 W N 2.519 123.853 121.300 0.057 0.000 2.388 210 W HA -0.087 4.573 4.660 0.000 0.000 0.294 210 W C 0.894 177.480 176.519 0.111 0.000 1.212 210 W CA 0.184 57.577 57.345 0.080 0.000 1.271 210 W CB -0.468 29.012 29.460 0.034 0.000 1.126 210 W HN 0.144 nan 8.180 nan 0.000 0.535 211 K N 0.835 120.813 120.400 -0.703 0.000 2.097 211 K HA -0.052 4.268 4.320 0.000 0.000 0.205 211 K C 2.654 179.123 176.600 -0.219 0.000 1.050 211 K CA 1.635 57.532 56.287 -0.651 0.000 0.938 211 K CB -0.733 31.240 32.500 -0.877 0.000 0.718 211 K HN 0.258 nan 8.250 nan 0.000 0.442 212 G N 0.581 109.299 108.800 -0.137 0.000 2.418 212 G HA2 -0.305 3.655 3.960 0.000 0.000 0.217 212 G HA3 -0.305 3.655 3.960 0.000 0.000 0.217 212 G C 1.411 176.343 174.900 0.053 0.000 1.158 212 G CA 0.816 45.897 45.100 -0.032 0.000 0.771 212 G HN 0.333 nan 8.290 nan 0.000 0.545 213 Y N 1.148 121.470 120.300 0.036 0.000 2.145 213 Y HA -0.041 4.509 4.550 0.000 0.000 0.286 213 Y C 2.567 178.545 175.900 0.131 0.000 1.145 213 Y CA 1.453 59.614 58.100 0.102 0.000 1.148 213 Y CB -0.243 38.307 38.460 0.151 0.000 0.981 213 Y HN 0.109 nan 8.280 nan 0.000 0.507 214 L N -0.064 121.261 121.223 0.169 0.000 2.046 214 L HA -0.230 4.110 4.340 0.000 0.000 0.208 214 L C 2.551 179.469 176.870 0.080 0.000 1.077 214 L CA 1.654 56.544 54.840 0.083 0.000 0.747 214 L CB -0.682 41.352 42.059 -0.040 0.000 0.896 214 L HN 0.238 nan 8.230 nan 0.000 0.432 215 Q N 0.342 120.149 119.800 0.012 0.000 2.124 215 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 215 Q C 2.379 178.363 176.000 -0.025 0.000 0.977 215 Q CA 2.113 57.920 55.803 0.007 0.000 0.850 215 Q CB -0.224 28.496 28.738 -0.029 0.000 0.901 215 Q HN 0.569 nan 8.270 nan 0.000 0.429 216 S N -1.705 113.950 115.700 -0.075 0.000 2.383 216 S HA -0.089 4.381 4.470 0.000 0.000 0.227 216 S C 1.952 176.475 174.600 -0.129 0.000 1.026 216 S CA 1.095 59.232 58.200 -0.105 0.000 0.981 216 S CB -0.646 62.484 63.200 -0.117 0.000 0.818 216 S HN 0.187 nan 8.310 nan 0.000 0.472 217 V N 2.649 122.469 119.914 -0.157 0.000 2.295 217 V HA -0.100 4.020 4.120 0.000 0.000 0.246 217 V C 3.210 179.280 176.094 -0.041 0.000 1.049 217 V CA 1.716 63.979 62.300 -0.061 0.000 1.024 217 V CB -1.558 30.256 31.823 -0.014 0.000 0.648 217 V HN 0.673 nan 8.190 nan 0.000 0.447 218 A N -0.009 122.781 122.820 -0.050 0.000 1.883 218 A HA -0.275 4.045 4.320 0.000 0.000 0.217 218 A C 1.979 179.521 177.584 -0.070 0.000 1.186 218 A CA 2.170 54.139 52.037 -0.113 0.000 0.624 218 A CB -0.731 18.256 19.000 -0.022 0.000 0.822 218 A HN 0.542 nan 8.150 nan 0.000 0.444 219 D N -0.766 119.599 120.400 -0.057 0.000 2.144 219 D HA -0.159 4.481 4.640 0.000 0.000 0.199 219 D C 1.884 178.131 176.300 -0.088 0.000 0.984 219 D CA 1.499 55.463 54.000 -0.060 0.000 0.834 219 D CB -0.336 40.432 40.800 -0.054 0.000 0.955 219 D HN 0.769 nan 8.370 nan 0.000 0.465 220 E N -0.668 119.446 120.200 -0.143 0.000 2.106 220 E HA -0.190 4.160 4.350 0.000 0.000 0.192 220 E C 1.487 177.915 176.600 -0.285 0.000 0.984 220 E CA 1.035 57.280 56.400 -0.259 0.000 0.806 220 E CB 0.194 29.651 29.700 -0.405 0.000 0.750 220 E HN 0.367 nan 8.360 nan 0.000 0.458 221 H N -1.334 117.709 119.070 -0.044 0.000 2.615 221 H HA 0.387 4.943 4.556 0.000 0.000 0.275 221 H C -0.162 175.129 175.328 -0.062 0.000 0.981 221 H CA 0.768 56.791 56.048 -0.041 0.000 1.252 221 H CB 0.939 30.666 29.762 -0.057 0.000 1.447 221 H HN 0.108 nan 8.280 nan 0.000 0.498 222 A N 1.708 124.541 122.820 0.022 0.000 2.319 222 A HA 0.441 4.761 4.320 0.000 0.000 0.310 222 A C -1.885 175.685 177.584 -0.023 0.000 1.152 222 A CA -1.466 50.559 52.037 -0.019 0.000 0.783 222 A CB 1.369 20.323 19.000 -0.076 0.000 1.184 222 A HN -0.111 nan 8.150 nan 0.000 0.474 223 P HA -0.184 nan 4.420 nan 0.000 0.217 223 P C 1.268 178.559 177.300 -0.015 0.000 1.148 223 P CA 0.973 64.065 63.100 -0.014 0.000 0.828 223 P CB 0.190 31.884 31.700 -0.010 0.000 0.783 224 I N -1.052 119.509 120.570 -0.015 0.000 3.001 224 I HA -0.111 4.059 4.170 0.000 0.000 0.268 224 I C 0.308 176.418 176.117 -0.012 0.000 1.267 224 I CA 0.828 62.122 61.300 -0.011 0.000 1.472 224 I CB -0.363 37.633 38.000 -0.006 0.000 1.089 224 I HN -0.099 nan 8.210 nan 0.000 0.468 225 K N 1.435 121.822 120.400 -0.023 0.000 3.069 225 K HA -0.227 4.093 4.320 0.000 0.000 0.267 225 K C -0.273 176.325 176.600 -0.002 0.000 1.082 225 K CA 0.791 57.066 56.287 -0.020 0.000 0.782 225 K CB -1.428 31.063 32.500 -0.015 0.000 1.230 225 K HN 0.624 nan 8.250 nan 0.000 0.488 226 R N -1.640 118.859 120.500 -0.002 0.000 2.734 226 R HA 0.496 4.836 4.340 0.000 0.000 0.271 226 R C -0.855 175.467 176.300 0.038 0.000 1.021 226 R CA -1.118 55.017 56.100 0.059 0.000 0.893 226 R CB 0.559 30.896 30.300 0.061 0.000 1.244 226 R HN -0.149 nan 8.270 nan 0.000 0.464 227 F N 1.043 120.941 119.950 -0.086 0.000 2.450 227 F HA 0.467 4.994 4.527 0.000 0.000 0.339 227 F C 1.143 176.920 175.800 -0.039 0.000 1.146 227 F CA 0.473 58.413 58.000 -0.100 0.000 1.267 227 F CB 0.958 39.867 39.000 -0.151 0.000 1.178 227 F HN 0.769 nan 8.300 nan 0.000 0.585 228 A N 1.338 124.243 122.820 0.142 0.000 2.304 228 A HA 0.516 4.836 4.320 0.000 0.000 0.271 228 A C -0.084 177.590 177.584 0.150 0.000 1.091 228 A CA -0.320 51.790 52.037 0.122 0.000 0.812 228 A CB 0.002 19.061 19.000 0.098 0.000 1.056 228 A HN 0.780 nan 8.150 nan 0.000 0.489 229 S N 1.102 116.871 115.700 0.114 0.000 2.610 229 S HA 0.420 4.890 4.470 0.000 0.000 0.273 229 S C -2.100 172.563 174.600 0.106 0.000 1.274 229 S CA -0.982 57.281 58.200 0.105 0.000 1.023 229 S CB 0.890 64.138 63.200 0.080 0.000 0.962 229 S HN 0.401 nan 8.310 nan 0.000 0.523 230 P HA -0.095 nan 4.420 nan 0.000 0.216 230 P C 0.947 178.284 177.300 0.062 0.000 1.150 230 P CA 1.232 64.381 63.100 0.082 0.000 0.843 230 P CB 0.015 31.754 31.700 0.064 0.000 0.787 231 E N -0.302 119.932 120.200 0.056 0.000 2.077 231 E HA -0.205 4.145 4.350 0.000 0.000 0.193 231 E C 2.029 178.663 176.600 0.057 0.000 0.989 231 E CA 1.221 57.647 56.400 0.043 0.000 0.800 231 E CB -0.807 28.920 29.700 0.044 0.000 0.746 231 E HN 0.513 nan 8.360 nan 0.000 0.452 232 E N 0.588 120.832 120.200 0.074 0.000 2.072 232 E HA -0.199 4.151 4.350 0.000 0.000 0.191 232 E C 2.030 178.707 176.600 0.129 0.000 0.985 232 E CA 0.811 57.262 56.400 0.085 0.000 0.801 232 E CB -0.165 29.581 29.700 0.077 0.000 0.750 232 E HN 0.239 nan 8.360 nan 0.000 0.452 233 L N 1.430 122.741 121.223 0.147 0.000 2.017 233 L HA -0.050 4.290 4.340 0.000 0.000 0.208 233 L C 2.484 179.545 176.870 0.319 0.000 1.073 233 L CA 2.241 57.217 54.840 0.226 0.000 0.745 233 L CB -0.871 41.320 42.059 0.219 0.000 0.894 233 L HN 0.235 nan 8.230 nan 0.000 0.432 234 A N -0.206 122.720 122.820 0.177 0.000 1.948 234 A HA -0.275 4.045 4.320 0.000 0.000 0.220 234 A C 2.054 179.710 177.584 0.121 0.000 1.177 234 A CA 1.961 54.060 52.037 0.104 0.000 0.636 234 A CB -0.926 18.043 19.000 -0.053 0.000 0.815 234 A HN 0.667 nan 8.150 nan 0.000 0.449 235 N N -1.011 117.750 118.700 0.101 0.000 2.137 235 N HA -0.188 4.552 4.740 0.000 0.000 0.190 235 N C 1.427 177.001 175.510 0.106 0.000 1.017 235 N CA 1.623 54.706 53.050 0.055 0.000 0.859 235 N CB -0.600 37.908 38.487 0.035 0.000 1.002 235 N HN 0.616 nan 8.380 nan 0.000 0.428 236 F N 0.196 120.194 119.950 0.080 0.000 2.206 236 F HA -0.033 4.494 4.527 0.000 0.000 0.298 236 F C 1.882 177.698 175.800 0.028 0.000 1.090 236 F CA 0.850 58.873 58.000 0.039 0.000 1.323 236 F CB -0.141 38.842 39.000 -0.030 0.000 1.028 236 F HN -0.115 nan 8.300 nan 0.000 0.492 237 F N -0.706 119.361 119.950 0.195 0.000 2.134 237 F HA -0.226 4.301 4.527 0.000 0.000 0.299 237 F C 2.273 178.060 175.800 -0.022 0.000 1.097 237 F CA 1.370 59.434 58.000 0.106 0.000 1.264 237 F CB -0.962 38.059 39.000 0.034 0.000 1.001 237 F HN -0.286 nan 8.300 nan 0.000 0.479 238 V N -0.411 119.460 119.914 -0.072 0.000 2.343 238 V HA -0.311 3.809 4.120 0.000 0.000 0.247 238 V C 2.072 178.167 176.094 0.001 0.000 1.051 238 V CA 1.829 63.962 62.300 -0.279 0.000 1.036 238 V CB -0.805 30.779 31.823 -0.397 0.000 0.654 238 V HN 0.339 nan 8.190 nan 0.000 0.451 239 F N 0.232 120.099 119.950 -0.139 0.000 2.113 239 F HA -0.136 4.391 4.527 0.000 0.000 0.297 239 F C 2.107 177.817 175.800 -0.150 0.000 1.103 239 F CA 1.584 59.473 58.000 -0.186 0.000 1.248 239 F CB -0.277 38.511 39.000 -0.352 0.000 0.999 239 F HN -0.014 nan 8.300 nan 0.000 0.475 240 L N -0.530 120.577 121.223 -0.192 0.000 2.127 240 L HA -0.276 4.064 4.340 0.000 0.000 0.211 240 L C 2.025 178.809 176.870 -0.144 0.000 1.089 240 L CA 1.252 55.963 54.840 -0.215 0.000 0.757 240 L CB -0.845 41.208 42.059 -0.010 0.000 0.899 240 L HN 0.293 nan 8.230 nan 0.000 0.434 241 C N -0.517 118.785 119.300 0.003 0.000 2.613 241 C HA 0.090 4.550 4.460 0.000 0.000 0.273 241 C C 1.728 176.715 174.990 -0.004 0.000 1.304 241 C CA -0.358 58.700 59.018 0.067 0.000 1.702 241 C CB -1.373 26.539 27.740 0.288 0.000 1.792 241 C HN 0.519 nan 8.230 nan 0.000 0.588 242 S N 0.076 115.700 115.700 -0.126 0.000 2.730 242 S HA 0.302 4.772 4.470 0.000 0.000 0.284 242 S C 0.789 175.291 174.600 -0.164 0.000 1.153 242 S CA -0.209 57.914 58.200 -0.128 0.000 0.995 242 S CB 0.713 63.812 63.200 -0.167 0.000 1.058 242 S HN 0.263 nan 8.310 nan 0.000 0.552 243 E N 0.232 120.366 120.200 -0.111 0.000 2.472 243 E HA -0.001 4.349 4.350 0.000 0.000 0.200 243 E C 1.358 177.888 176.600 -0.118 0.000 1.046 243 E CA 0.306 56.651 56.400 -0.092 0.000 0.871 243 E CB -0.049 29.620 29.700 -0.052 0.000 0.806 243 E HN 0.457 nan 8.360 nan 0.000 0.533 244 R N -0.611 119.769 120.500 -0.200 0.000 2.300 244 R HA 0.150 4.490 4.340 0.000 0.000 0.199 244 R C 0.846 176.942 176.300 -0.340 0.000 0.920 244 R CA 0.346 56.326 56.100 -0.200 0.000 1.046 244 R CB 0.461 30.711 30.300 -0.085 0.000 0.984 244 R HN -0.073 nan 8.270 nan 0.000 0.493 245 A N 1.201 123.740 122.820 -0.468 0.000 2.985 245 A HA 0.152 4.472 4.320 0.000 0.000 0.303 245 A C 0.997 178.494 177.584 -0.144 0.000 1.048 245 A CA -0.412 51.382 52.037 -0.406 0.000 1.016 245 A CB -0.220 18.347 19.000 -0.722 0.000 1.118 245 A HN 0.168 nan 8.150 nan 0.000 0.529 246 T N -3.956 110.565 114.554 -0.055 0.000 3.160 246 T HA -0.027 4.323 4.350 0.000 0.000 0.257 246 T C 0.962 175.734 174.700 0.119 0.000 1.147 246 T CA 0.971 63.079 62.100 0.013 0.000 1.064 246 T CB -0.423 68.455 68.868 0.017 0.000 0.949 246 T HN 0.399 nan 8.240 nan 0.000 0.526 247 Y N 1.530 121.821 120.300 -0.016 0.000 2.467 247 Y HA 0.472 5.022 4.550 0.000 0.000 0.250 247 Y C 0.409 176.338 175.900 0.049 0.000 1.155 247 Y CA -1.269 56.840 58.100 0.016 0.000 1.249 247 Y CB 0.470 38.945 38.460 0.025 0.000 1.146 247 Y HN 0.087 nan 8.280 nan 0.000 0.524 248 S N 1.000 116.747 115.700 0.077 0.000 2.416 248 S HA 0.513 4.983 4.470 0.000 0.000 0.287 248 S C -0.712 173.904 174.600 0.026 0.000 1.139 248 S CA -0.302 57.969 58.200 0.119 0.000 1.058 248 S CB 0.618 63.947 63.200 0.215 0.000 0.967 248 S HN -0.013 nan 8.310 nan 0.000 0.495 249 V N 2.135 122.024 119.914 -0.042 0.000 2.612 249 V HA 0.633 4.753 4.120 0.000 0.000 0.301 249 V C 0.711 176.755 176.094 -0.083 0.000 1.059 249 V CA -0.406 61.845 62.300 -0.082 0.000 0.886 249 V CB 1.262 32.990 31.823 -0.158 0.000 1.007 249 V HN 1.022 nan 8.190 nan 0.000 0.426 250 G N 3.832 112.589 108.800 -0.071 0.000 2.198 250 G HA2 -0.223 3.737 3.960 0.000 0.000 0.260 250 G HA3 -0.223 3.737 3.960 0.000 0.000 0.260 250 G C 0.216 175.044 174.900 -0.120 0.000 1.025 250 G CA 0.594 45.640 45.100 -0.090 0.000 0.769 250 G HN 0.740 nan 8.290 nan 0.000 0.507 251 S N -0.706 114.898 115.700 -0.160 0.000 2.690 251 S HA 0.870 5.340 4.470 0.000 0.000 0.291 251 S C 0.327 174.672 174.600 -0.426 0.000 1.138 251 S CA 0.109 58.101 58.200 -0.347 0.000 1.013 251 S CB 1.958 64.818 63.200 -0.566 0.000 1.053 251 S HN 1.593 nan 8.310 nan 0.000 0.539 252 A N 1.678 124.207 122.820 -0.485 0.000 2.319 252 A HA 0.702 5.022 4.320 0.000 0.000 0.310 252 A C -1.825 175.499 177.584 -0.434 0.000 1.152 252 A CA -0.495 51.316 52.037 -0.377 0.000 0.783 252 A CB 0.343 19.224 19.000 -0.199 0.000 1.184 252 A HN 0.701 nan 8.150 nan 0.000 0.474 253 Y N 1.621 121.836 120.300 -0.141 0.000 2.356 253 Y HA 0.495 5.045 4.550 0.000 0.000 0.334 253 Y C -0.441 175.256 175.900 -0.337 0.000 0.958 253 Y CA -0.852 57.163 58.100 -0.142 0.000 1.196 253 Y CB 1.051 39.427 38.460 -0.140 0.000 1.137 253 Y HN 0.601 nan 8.280 nan 0.000 0.485 254 F N 2.498 122.401 119.950 -0.078 0.000 2.412 254 F HA 0.472 4.999 4.527 0.000 0.000 0.348 254 F C 0.064 175.738 175.800 -0.211 0.000 1.102 254 F CA -0.616 57.314 58.000 -0.116 0.000 1.196 254 F CB 0.940 39.907 39.000 -0.056 0.000 1.144 254 F HN 0.067 nan 8.300 nan 0.000 0.541 255 V N 3.044 122.911 119.914 -0.079 0.000 2.380 255 V HA 0.207 4.327 4.120 0.000 0.000 0.268 255 V C -0.801 175.298 176.094 0.008 0.000 1.008 255 V CA -0.588 61.644 62.300 -0.114 0.000 0.823 255 V CB 0.818 32.494 31.823 -0.246 0.000 1.053 255 V HN 0.850 nan 8.190 nan 0.000 0.446 256 D N 1.479 121.907 120.400 0.046 0.000 2.530 256 D HA 0.197 4.837 4.640 0.000 0.000 0.253 256 D C 1.337 177.647 176.300 0.017 0.000 1.338 256 D CA 0.421 54.453 54.000 0.054 0.000 0.806 256 D CB 0.402 41.279 40.800 0.129 0.000 1.160 256 D HN 0.672 nan 8.370 nan 0.000 0.514 257 G N 0.221 109.029 108.800 0.014 0.000 2.187 257 G HA2 -0.023 3.937 3.960 0.000 0.000 0.261 257 G HA3 -0.023 3.937 3.960 0.000 0.000 0.261 257 G C 1.256 176.153 174.900 -0.004 0.000 1.000 257 G CA 0.777 45.877 45.100 -0.001 0.000 0.718 257 G HN 1.512 nan 8.290 nan 0.000 0.519 258 G N -1.465 107.336 108.800 0.002 0.000 2.179 258 G HA2 -0.220 3.740 3.960 0.000 0.000 0.220 258 G HA3 -0.220 3.740 3.960 0.000 0.000 0.220 258 G C 1.017 175.913 174.900 -0.007 0.000 0.990 258 G CA 1.211 46.307 45.100 -0.006 0.000 0.646 258 G HN 1.271 nan 8.290 nan 0.000 0.517 259 M N -0.316 119.287 119.600 0.004 0.000 2.229 259 M HA 0.262 4.742 4.480 0.000 0.000 0.264 259 M C 1.268 177.576 176.300 0.013 0.000 1.063 259 M CA 0.816 56.128 55.300 0.020 0.000 1.114 259 M CB -0.023 32.590 32.600 0.021 0.000 1.387 259 M HN 0.312 nan 8.290 nan 0.000 0.420 260 L N 2.208 123.415 121.223 -0.027 0.000 2.477 260 L HA 0.028 4.368 4.340 0.000 0.000 0.272 260 L C 0.626 177.443 176.870 -0.089 0.000 1.157 260 L CA 0.502 55.280 54.840 -0.103 0.000 0.889 260 L CB 0.446 42.312 42.059 -0.322 0.000 1.158 260 L HN 0.080 nan 8.230 nan 0.000 0.473 261 K N 2.302 122.666 120.400 -0.059 0.000 2.379 261 K HA 0.156 4.476 4.320 0.000 0.000 0.194 261 K C 0.519 177.088 176.600 -0.053 0.000 1.031 261 K CA 0.664 56.929 56.287 -0.037 0.000 1.037 261 K CB -0.289 32.209 32.500 -0.004 0.000 0.824 261 K HN 0.834 nan 8.250 nan 0.000 0.516 262 T N -2.520 111.982 114.554 -0.086 0.000 2.927 262 T HA 0.549 4.899 4.350 0.000 0.000 0.286 262 T C 0.733 175.362 174.700 -0.117 0.000 1.040 262 T CA -0.916 61.134 62.100 -0.083 0.000 1.010 262 T CB 1.304 70.129 68.868 -0.072 0.000 1.177 262 T HN -0.125 nan 8.240 nan 0.000 0.546 263 L N 0.000 121.170 121.223 -0.088 0.000 2.949 263 L HA 0.000 4.340 4.340 0.000 0.000 0.249 263 L CA 0.000 54.784 54.840 -0.093 0.000 0.813 263 L CB 0.000 42.027 42.059 -0.054 0.000 0.961 263 L HN 0.000 nan 8.230 nan 0.000 0.502