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 1ztf_1_A DATA FIRST_RESID 5 DATA SEQUENCE KKIESYLDKL RIKEKDGEER KIYAEVLDGR TLKTLYKLSA KGYITAXGGV DATA SEQUENCE ISTGKEANVF YADGVFDGKP VAXAVKIYRI ETSEFDKXDE YLYGDERFDX DATA SEQUENCE RRISPKEKVF IWTEKEFRNL ERAKEAGVSV PQPYTYXKNV LLXEFIGEDE DATA SEQUENCE LPAPTLVELG RELKELDVEG IFNDVVENVK RLYQEAELVH ADLSEYNIXY DATA SEQUENCE IDKVYFIDXG QAVTLRHPXA ESYLERDVRN IIRFFSKYGV KADFEEXLKE DATA SEQUENCE VKG 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.590 176.600 -0.017 0.000 0.988 5 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 5 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 6 K N 4.499 124.890 120.400 -0.016 0.000 2.244 6 K HA 0.466 4.785 4.320 -0.002 0.000 0.260 6 K C 0.195 176.774 176.600 -0.035 0.000 0.951 6 K CA -0.964 55.310 56.287 -0.021 0.000 0.826 6 K CB 0.782 33.280 32.500 -0.003 0.000 1.108 6 K HN 0.684 nan 8.250 nan 0.000 0.433 7 I N 0.931 121.459 120.570 -0.070 0.000 3.055 7 I HA -0.131 4.038 4.170 -0.002 0.000 0.308 7 I C 0.622 176.706 176.117 -0.056 0.000 1.224 7 I CA 0.292 61.532 61.300 -0.099 0.000 1.443 7 I CB 0.620 38.492 38.000 -0.213 0.000 1.318 7 I HN 0.803 nan 8.210 nan 0.000 0.577 8 E N 2.826 123.004 120.200 -0.037 0.000 2.107 8 E HA -0.060 4.289 4.350 -0.002 0.000 0.191 8 E C 0.540 177.160 176.600 0.032 0.000 0.982 8 E CA 1.320 57.722 56.400 0.002 0.000 0.809 8 E CB 0.149 29.854 29.700 0.007 0.000 0.756 8 E HN 0.920 nan 8.360 nan 0.000 0.459 9 S N -1.762 113.946 115.700 0.013 0.000 2.643 9 S HA 0.243 4.712 4.470 -0.002 0.000 0.270 9 S C -0.853 173.766 174.600 0.033 0.000 1.166 9 S CA -0.860 57.400 58.200 0.099 0.000 0.815 9 S CB 0.255 63.505 63.200 0.082 0.000 1.139 9 S HN 0.068 nan 8.310 nan 0.000 0.472 10 Y N 1.068 121.351 120.300 -0.028 0.000 2.683 10 Y HA 0.373 4.922 4.550 -0.002 0.000 0.297 10 Y C 1.514 177.395 175.900 -0.033 0.000 1.147 10 Y CA -0.533 57.537 58.100 -0.050 0.000 1.274 10 Y CB 0.137 38.541 38.460 -0.093 0.000 1.143 10 Y HN 0.650 nan 8.280 nan 0.000 0.527 11 L N 0.393 121.661 121.223 0.075 0.000 2.079 11 L HA -0.209 4.130 4.340 -0.002 0.000 0.210 11 L C 1.620 178.496 176.870 0.010 0.000 1.081 11 L CA 1.946 56.815 54.840 0.048 0.000 0.752 11 L CB -0.264 41.819 42.059 0.039 0.000 0.896 11 L HN 0.203 nan 8.230 nan 0.000 0.433 12 D N -0.514 119.875 120.400 -0.018 0.000 2.392 12 D HA -0.111 4.528 4.640 -0.002 0.000 0.228 12 D C 1.437 177.737 176.300 -0.001 0.000 1.003 12 D CA 0.344 54.326 54.000 -0.031 0.000 0.917 12 D CB 0.097 40.865 40.800 -0.052 0.000 0.890 12 D HN 0.369 nan 8.370 nan 0.000 0.532 13 K N 0.208 120.634 120.400 0.043 0.000 2.361 13 K HA 0.127 4.445 4.320 -0.002 0.000 0.196 13 K C 1.134 177.823 176.600 0.149 0.000 1.039 13 K CA -0.015 56.338 56.287 0.109 0.000 1.001 13 K CB 0.462 33.034 32.500 0.119 0.000 0.795 13 K HN 0.228 nan 8.250 nan 0.000 0.495 14 L N 1.270 122.543 121.223 0.084 0.000 2.418 14 L HA 0.240 4.579 4.340 -0.002 0.000 0.265 14 L C 0.648 177.502 176.870 -0.025 0.000 1.143 14 L CA -0.520 54.343 54.840 0.040 0.000 0.809 14 L CB 0.555 42.598 42.059 -0.027 0.000 1.124 14 L HN -0.070 nan 8.230 nan 0.000 0.456 15 R N 2.798 123.277 120.500 -0.035 0.000 2.235 15 R HA 0.480 4.819 4.340 -0.002 0.000 0.338 15 R C -1.055 175.189 176.300 -0.094 0.000 1.087 15 R CA -0.180 55.889 56.100 -0.051 0.000 0.948 15 R CB 0.129 30.412 30.300 -0.028 0.000 1.099 15 R HN 0.501 nan 8.270 nan 0.000 0.483 16 I N 4.880 125.366 120.570 -0.141 0.000 2.382 16 I HA 0.251 4.419 4.170 -0.002 0.000 0.286 16 I C -0.025 176.027 176.117 -0.108 0.000 1.002 16 I CA -0.841 60.333 61.300 -0.210 0.000 1.135 16 I CB 1.883 39.630 38.000 -0.421 0.000 1.288 16 I HN 0.405 nan 8.210 nan 0.000 0.448 17 K N 5.607 125.982 120.400 -0.043 0.000 2.414 17 K HA 0.093 4.411 4.320 -0.002 0.000 0.272 17 K C 0.099 176.697 176.600 -0.003 0.000 0.993 17 K CA -0.028 56.256 56.287 -0.005 0.000 0.964 17 K CB 0.244 32.764 32.500 0.033 0.000 0.925 17 K HN 0.554 nan 8.250 nan 0.000 0.487 18 E N 1.048 121.248 120.200 -0.000 0.000 2.228 18 E HA -0.255 4.094 4.350 -0.002 0.000 0.213 18 E C -0.516 176.087 176.600 0.005 0.000 1.282 18 E CA 0.552 56.957 56.400 0.008 0.000 0.707 18 E CB -0.800 28.914 29.700 0.023 0.000 1.150 18 E HN 0.386 nan 8.360 nan 0.000 0.362 19 K N 2.159 122.548 120.400 -0.019 0.000 2.502 19 K HA 0.009 4.328 4.320 -0.002 0.000 0.244 19 K C 0.361 176.957 176.600 -0.008 0.000 1.249 19 K CA -0.308 55.961 56.287 -0.031 0.000 1.193 19 K CB 0.171 32.629 32.500 -0.071 0.000 1.674 19 K HN 0.198 nan 8.250 nan 0.000 0.302 20 D N 0.631 121.038 120.400 0.012 0.000 2.398 20 D HA 0.013 4.652 4.640 -0.002 0.000 0.264 20 D C 1.316 177.632 176.300 0.026 0.000 1.263 20 D CA -0.134 53.877 54.000 0.017 0.000 1.037 20 D CB -0.079 40.734 40.800 0.022 0.000 1.101 20 D HN 0.210 nan 8.370 nan 0.000 0.551 21 G N -0.477 108.338 108.800 0.025 0.000 2.586 21 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.218 21 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.218 21 G C 1.302 176.230 174.900 0.047 0.000 1.216 21 G CA 0.845 45.963 45.100 0.030 0.000 0.786 21 G HN 0.500 nan 8.290 nan 0.000 0.583 22 E N 0.234 120.465 120.200 0.052 0.000 2.072 22 E HA -0.064 4.284 4.350 -0.002 0.000 0.191 22 E C 2.380 179.040 176.600 0.100 0.000 0.985 22 E CA 1.091 57.530 56.400 0.066 0.000 0.801 22 E CB -0.344 29.390 29.700 0.057 0.000 0.750 22 E HN 0.520 nan 8.360 nan 0.000 0.452 23 E N 1.144 121.410 120.200 0.110 0.000 2.038 23 E HA -0.204 4.145 4.350 -0.002 0.000 0.195 23 E C 2.144 178.877 176.600 0.221 0.000 1.000 23 E CA 1.600 58.106 56.400 0.176 0.000 0.803 23 E CB -0.136 29.644 29.700 0.132 0.000 0.750 23 E HN 0.090 nan 8.360 nan 0.000 0.448 24 R N 0.161 120.731 120.500 0.117 0.000 2.103 24 R HA -0.194 4.145 4.340 -0.002 0.000 0.242 24 R C 2.017 178.412 176.300 0.158 0.000 1.142 24 R CA 1.995 58.157 56.100 0.104 0.000 0.960 24 R CB -0.062 30.261 30.300 0.039 0.000 0.858 24 R HN 0.034 nan 8.270 nan 0.000 0.439 25 K N -0.051 120.426 120.400 0.127 0.000 2.148 25 K HA -0.056 4.262 4.320 -0.002 0.000 0.204 25 K C 1.966 178.645 176.600 0.132 0.000 1.050 25 K CA 1.346 57.698 56.287 0.109 0.000 0.942 25 K CB -0.049 32.497 32.500 0.077 0.000 0.724 25 K HN 0.206 nan 8.250 nan 0.000 0.446 26 I N -0.312 120.358 120.570 0.167 0.000 2.179 26 I HA -0.298 3.871 4.170 -0.002 0.000 0.242 26 I C 1.777 177.995 176.117 0.167 0.000 1.088 26 I CA 1.401 62.793 61.300 0.153 0.000 1.357 26 I CB -0.200 37.894 38.000 0.157 0.000 1.051 26 I HN 0.141 nan 8.210 nan 0.000 0.409 27 Y N 0.512 120.885 120.300 0.123 0.000 2.181 27 Y HA -0.278 4.271 4.550 -0.002 0.000 0.288 27 Y C 2.608 178.545 175.900 0.061 0.000 1.146 27 Y CA 1.532 59.680 58.100 0.081 0.000 1.164 27 Y CB -0.461 38.004 38.460 0.009 0.000 0.982 27 Y HN 0.143 nan 8.280 nan 0.000 0.515 28 A N -0.318 122.630 122.820 0.214 0.000 1.969 28 A HA -0.211 4.108 4.320 -0.002 0.000 0.218 28 A C 2.148 179.793 177.584 0.102 0.000 1.169 28 A CA 1.699 53.815 52.037 0.132 0.000 0.635 28 A CB -0.580 18.479 19.000 0.099 0.000 0.810 28 A HN 0.526 nan 8.150 nan 0.000 0.445 29 E N 0.204 120.463 120.200 0.099 0.000 2.072 29 E HA -0.133 4.215 4.350 -0.002 0.000 0.191 29 E C 1.902 178.546 176.600 0.074 0.000 0.985 29 E CA 1.856 58.301 56.400 0.075 0.000 0.801 29 E CB -0.064 29.674 29.700 0.064 0.000 0.750 29 E HN 0.540 nan 8.360 nan 0.000 0.452 30 V N -0.684 119.283 119.914 0.089 0.000 2.992 30 V HA 0.160 4.279 4.120 -0.002 0.000 0.250 30 V C 1.291 177.445 176.094 0.100 0.000 1.090 30 V CA 0.161 62.521 62.300 0.099 0.000 1.101 30 V CB -0.319 31.593 31.823 0.149 0.000 0.743 30 V HN -0.001 nan 8.190 nan 0.000 0.468 31 L N 3.746 125.022 121.223 0.090 0.000 2.290 31 L HA 0.392 4.731 4.340 -0.002 0.000 0.284 31 L C 0.110 177.028 176.870 0.080 0.000 1.078 31 L CA -0.351 54.538 54.840 0.082 0.000 0.815 31 L CB 0.746 42.855 42.059 0.084 0.000 1.162 31 L HN 0.460 nan 8.230 nan 0.000 0.435 32 D N 2.350 122.796 120.400 0.076 0.000 2.423 32 D HA 0.092 4.730 4.640 -0.002 0.000 0.255 32 D C 1.037 177.376 176.300 0.066 0.000 1.174 32 D CA -0.390 53.650 54.000 0.067 0.000 1.008 32 D CB 1.664 42.502 40.800 0.063 0.000 1.101 32 D HN 0.549 nan 8.370 nan 0.000 0.516 33 G N -0.151 108.683 108.800 0.056 0.000 2.422 33 G HA2 -0.248 3.710 3.960 -0.002 0.000 0.218 33 G HA3 -0.248 3.710 3.960 -0.002 0.000 0.218 33 G C 1.652 176.575 174.900 0.038 0.000 1.140 33 G CA 0.242 45.370 45.100 0.046 0.000 0.775 33 G HN 0.455 nan 8.290 nan 0.000 0.545 34 R N -0.479 120.050 120.500 0.049 0.000 2.119 34 R HA 0.044 4.383 4.340 -0.002 0.000 0.222 34 R C 2.749 179.087 176.300 0.062 0.000 1.088 34 R CA 1.402 57.533 56.100 0.052 0.000 0.984 34 R CB -0.236 30.111 30.300 0.077 0.000 0.884 34 R HN 0.251 nan 8.270 nan 0.000 0.447 35 T N 1.435 116.035 114.554 0.077 0.000 2.812 35 T HA -0.079 4.270 4.350 -0.002 0.000 0.264 35 T C 1.596 176.339 174.700 0.071 0.000 1.042 35 T CA 0.665 62.815 62.100 0.084 0.000 1.140 35 T CB -0.164 68.763 68.868 0.097 0.000 0.870 35 T HN 0.033 nan 8.240 nan 0.000 0.445 36 L N 2.013 123.279 121.223 0.071 0.000 2.021 36 L HA -0.130 4.209 4.340 -0.002 0.000 0.215 36 L C 2.308 179.232 176.870 0.091 0.000 1.074 36 L CA 1.951 56.839 54.840 0.080 0.000 0.760 36 L CB -0.683 41.424 42.059 0.080 0.000 0.889 36 L HN 0.169 nan 8.230 nan 0.000 0.433 37 K N -1.752 118.684 120.400 0.059 0.000 2.057 37 K HA -0.160 4.159 4.320 -0.002 0.000 0.207 37 K C 1.894 178.555 176.600 0.102 0.000 1.049 37 K CA 1.891 58.214 56.287 0.061 0.000 0.931 37 K CB -0.264 32.234 32.500 -0.004 0.000 0.714 37 K HN 0.379 nan 8.250 nan 0.000 0.440 38 T N 1.900 116.488 114.554 0.057 0.000 2.684 38 T HA -0.134 4.215 4.350 -0.002 0.000 0.267 38 T C 1.775 176.501 174.700 0.044 0.000 1.036 38 T CA 1.629 63.747 62.100 0.030 0.000 1.148 38 T CB -0.206 68.667 68.868 0.008 0.000 0.863 38 T HN 0.164 nan 8.240 nan 0.000 0.436 39 L N -0.378 120.883 121.223 0.063 0.000 2.042 39 L HA -0.134 4.205 4.340 -0.002 0.000 0.210 39 L C 2.345 179.249 176.870 0.058 0.000 1.076 39 L CA 1.677 56.550 54.840 0.055 0.000 0.749 39 L CB -0.655 41.437 42.059 0.054 0.000 0.893 39 L HN 0.302 nan 8.230 nan 0.000 0.432 40 Y N 1.085 121.389 120.300 0.006 0.000 2.097 40 Y HA -0.322 4.226 4.550 -0.002 0.000 0.282 40 Y C 2.626 178.531 175.900 0.008 0.000 1.152 40 Y CA 1.799 59.903 58.100 0.007 0.000 1.136 40 Y CB -0.082 38.381 38.460 0.005 0.000 0.975 40 Y HN -0.021 nan 8.280 nan 0.000 0.498 41 K N 0.041 120.456 120.400 0.025 0.000 2.063 41 K HA -0.191 4.128 4.320 -0.002 0.000 0.208 41 K C 1.994 178.546 176.600 -0.080 0.000 1.048 41 K CA 1.890 58.146 56.287 -0.051 0.000 0.928 41 K CB -0.357 32.163 32.500 0.033 0.000 0.713 41 K HN 0.368 nan 8.250 nan 0.000 0.442 42 L N 0.530 121.734 121.223 -0.031 0.000 2.131 42 L HA -0.183 4.156 4.340 -0.002 0.000 0.210 42 L C 2.277 179.164 176.870 0.028 0.000 1.092 42 L CA 0.986 55.852 54.840 0.043 0.000 0.759 42 L CB -0.264 41.809 42.059 0.023 0.000 0.903 42 L HN 0.103 nan 8.230 nan 0.000 0.435 43 S N -0.053 115.590 115.700 -0.095 0.000 2.368 43 S HA -0.100 4.369 4.470 -0.002 0.000 0.224 43 S C 2.177 176.659 174.600 -0.196 0.000 1.029 43 S CA 1.093 59.214 58.200 -0.132 0.000 0.988 43 S CB -0.268 62.827 63.200 -0.175 0.000 0.838 43 S HN 0.485 nan 8.310 nan 0.000 0.462 44 A N 1.291 123.911 122.820 -0.333 0.000 2.066 44 A HA 0.032 4.350 4.320 -0.002 0.000 0.218 44 A C 1.905 179.398 177.584 -0.152 0.000 1.157 44 A CA 1.089 52.957 52.037 -0.282 0.000 0.670 44 A CB -0.295 18.477 19.000 -0.381 0.000 0.804 44 A HN 0.384 nan 8.150 nan 0.000 0.453 45 K N -1.456 118.883 120.400 -0.101 0.000 2.487 45 K HA 0.179 4.498 4.320 -0.002 0.000 0.192 45 K C 1.066 177.555 176.600 -0.186 0.000 1.027 45 K CA 0.544 56.778 56.287 -0.088 0.000 1.054 45 K CB -0.057 32.464 32.500 0.036 0.000 0.824 45 K HN 0.634 nan 8.250 nan 0.000 0.510 46 G N -0.050 108.660 108.800 -0.150 0.000 2.175 46 G HA2 -0.300 3.658 3.960 -0.002 0.000 0.244 46 G HA3 -0.300 3.658 3.960 -0.002 0.000 0.244 46 G C 0.519 175.313 174.900 -0.177 0.000 0.982 46 G CA 0.161 45.149 45.100 -0.187 0.000 0.641 46 G HN 0.342 nan 8.290 nan 0.000 0.527 47 Y N 0.120 120.394 120.300 -0.043 0.000 2.301 47 Y HA 0.417 4.966 4.550 -0.002 0.000 0.295 47 Y C 1.888 177.774 175.900 -0.023 0.000 1.119 47 Y CA 0.702 58.795 58.100 -0.011 0.000 1.162 47 Y CB 0.338 38.811 38.460 0.022 0.000 1.046 47 Y HN 0.276 nan 8.280 nan 0.000 0.538 48 I N 0.647 121.297 120.570 0.133 0.000 2.304 48 I HA 0.072 4.240 4.170 -0.002 0.000 0.291 48 I C 0.632 176.750 176.117 0.002 0.000 1.018 48 I CA -0.025 61.305 61.300 0.050 0.000 1.260 48 I CB 1.569 39.588 38.000 0.032 0.000 1.390 48 I HN 0.127 nan 8.210 nan 0.000 0.475 49 T N 4.635 119.185 114.554 -0.006 0.000 2.901 49 T HA 0.268 4.617 4.350 -0.002 0.000 0.252 49 T C 0.622 175.314 174.700 -0.012 0.000 1.035 49 T CA 0.635 62.726 62.100 -0.016 0.000 1.142 49 T CB 0.299 69.160 68.868 -0.012 0.000 0.869 49 T HN 0.739 nan 8.240 nan 0.000 0.442 53 G N -1.113 107.889 108.800 0.337 0.000 2.547 53 G HA2 0.529 4.487 3.960 -0.002 0.000 0.291 53 G HA3 0.529 4.487 3.960 -0.002 0.000 0.291 53 G C -0.287 174.790 174.900 0.296 0.000 1.211 53 G CA -0.175 45.107 45.100 0.303 0.000 0.950 53 G HN 0.933 nan 8.290 nan 0.000 0.504 54 V N 0.657 120.654 119.914 0.138 0.000 2.555 54 V HA 0.097 4.216 4.120 -0.002 0.000 0.286 54 V C 1.044 177.093 176.094 -0.075 0.000 1.044 54 V CA 0.223 62.439 62.300 -0.139 0.000 1.026 54 V CB 1.093 32.793 31.823 -0.204 0.000 0.981 54 V HN 0.623 nan 8.190 nan 0.000 0.480 55 I N 2.898 123.399 120.570 -0.114 0.000 2.729 55 I HA 0.109 4.278 4.170 -0.002 0.000 0.256 55 I C 0.964 177.037 176.117 -0.074 0.000 1.115 55 I CA 0.821 62.113 61.300 -0.014 0.000 1.446 55 I CB 0.490 38.544 38.000 0.090 0.000 1.176 55 I HN 0.642 nan 8.210 nan 0.000 0.446 56 S N 0.212 115.817 115.700 -0.159 0.000 2.546 56 S HA 0.498 4.967 4.470 -0.002 0.000 0.272 56 S C -0.519 173.953 174.600 -0.213 0.000 1.140 56 S CA -0.552 57.562 58.200 -0.142 0.000 0.920 56 S CB 1.450 64.588 63.200 -0.105 0.000 1.083 56 S HN 0.237 nan 8.310 nan 0.000 0.476 57 T N 1.174 115.632 114.554 -0.161 0.000 2.841 57 T HA 0.903 5.252 4.350 -0.002 0.000 0.283 57 T C 0.221 174.859 174.700 -0.103 0.000 1.000 57 T CA -0.374 61.633 62.100 -0.154 0.000 0.977 57 T CB 1.286 70.074 68.868 -0.133 0.000 0.979 57 T HN 1.162 nan 8.240 nan 0.000 0.446 58 G N 1.048 109.792 108.800 -0.094 0.000 2.663 58 G HA2 0.489 4.448 3.960 -0.002 0.000 0.299 58 G HA3 0.489 4.448 3.960 -0.002 0.000 0.299 58 G C -0.093 174.772 174.900 -0.058 0.000 1.372 58 G CA -0.754 44.299 45.100 -0.078 0.000 0.781 58 G HN 0.758 nan 8.290 nan 0.000 0.491 59 K N -0.818 119.554 120.400 -0.047 0.000 2.044 59 K HA 0.147 4.466 4.320 -0.002 0.000 0.204 59 K C 2.016 178.614 176.600 -0.003 0.000 1.045 59 K CA 1.372 57.646 56.287 -0.022 0.000 0.951 59 K CB 0.049 32.536 32.500 -0.020 0.000 0.738 59 K HN 0.303 nan 8.250 nan 0.000 0.443 60 E N -0.236 119.958 120.200 -0.011 0.000 2.285 60 E HA 0.196 4.544 4.350 -0.002 0.000 0.194 60 E C -0.804 175.762 176.600 -0.058 0.000 0.997 60 E CA 0.604 57.020 56.400 0.028 0.000 0.845 60 E CB 0.947 30.674 29.700 0.046 0.000 0.782 60 E HN 0.364 nan 8.360 nan 0.000 0.491 61 A N -0.331 122.409 122.820 -0.133 0.000 2.599 61 A HA 0.648 4.967 4.320 -0.002 0.000 0.294 61 A C -1.355 176.138 177.584 -0.152 0.000 1.055 61 A CA -0.875 51.038 52.037 -0.206 0.000 0.683 61 A CB 0.952 19.645 19.000 -0.511 0.000 1.278 61 A HN 0.105 nan 8.150 nan 0.000 0.412 62 N N -0.903 117.729 118.700 -0.114 0.000 2.292 62 N HA 0.728 5.466 4.740 -0.002 0.000 0.303 62 N C -1.291 174.104 175.510 -0.192 0.000 1.140 62 N CA -0.606 52.334 53.050 -0.183 0.000 0.788 62 N CB 2.448 40.835 38.487 -0.167 0.000 1.361 62 N HN 0.443 nan 8.380 nan 0.000 0.489 63 V N 1.608 121.310 119.914 -0.353 0.000 2.709 63 V HA 0.583 4.702 4.120 -0.002 0.000 0.308 63 V C -1.217 174.646 176.094 -0.385 0.000 1.062 63 V CA -0.663 61.526 62.300 -0.185 0.000 0.901 63 V CB 1.027 32.812 31.823 -0.064 0.000 1.003 63 V HN 0.523 nan 8.190 nan 0.000 0.425 64 F N 1.913 121.898 119.950 0.057 0.000 2.593 64 F HA 0.562 5.088 4.527 -0.002 0.000 0.320 64 F C -0.416 175.473 175.800 0.148 0.000 1.060 64 F CA -0.921 57.134 58.000 0.091 0.000 0.940 64 F CB 1.634 40.673 39.000 0.066 0.000 1.268 64 F HN 0.494 nan 8.300 nan 0.000 0.475 65 Y N 1.503 121.962 120.300 0.264 0.000 2.309 65 Y HA 0.646 5.195 4.550 -0.002 0.000 0.327 65 Y C -0.470 175.501 175.900 0.118 0.000 1.172 65 Y CA -0.492 57.666 58.100 0.096 0.000 1.280 65 Y CB 0.673 39.099 38.460 -0.057 0.000 1.234 65 Y HN 0.687 nan 8.280 nan 0.000 0.512 66 A N 4.949 127.266 122.820 -0.837 0.000 2.549 66 A HA 0.410 4.729 4.320 -0.002 0.000 0.297 66 A C -1.678 175.516 177.584 -0.650 0.000 1.061 66 A CA -1.002 50.745 52.037 -0.485 0.000 0.690 66 A CB 1.089 20.003 19.000 -0.144 0.000 1.287 66 A HN 0.705 nan 8.150 nan 0.000 0.402 67 D N 0.607 120.864 120.400 -0.239 0.000 2.304 67 D HA 0.578 5.216 4.640 -0.002 0.000 0.250 67 D C 0.478 176.744 176.300 -0.056 0.000 1.107 67 D CA 0.905 54.846 54.000 -0.097 0.000 0.885 67 D CB 1.865 42.683 40.800 0.030 0.000 1.192 67 D HN 0.886 nan 8.370 nan 0.000 0.436 68 G N -0.312 108.467 108.800 -0.035 0.000 2.706 68 G HA2 0.536 4.494 3.960 -0.002 0.000 0.307 68 G HA3 0.536 4.494 3.960 -0.002 0.000 0.307 68 G C -1.627 173.264 174.900 -0.015 0.000 1.307 68 G CA -0.424 44.673 45.100 -0.006 0.000 0.790 68 G HN 0.338 nan 8.290 nan 0.000 0.503 69 V N 0.250 120.162 119.914 -0.003 0.000 2.686 69 V HA 0.687 4.806 4.120 -0.002 0.000 0.306 69 V C -1.607 174.500 176.094 0.021 0.000 1.065 69 V CA -0.532 61.749 62.300 -0.031 0.000 0.894 69 V CB 1.628 33.408 31.823 -0.073 0.000 1.004 69 V HN 0.744 nan 8.190 nan 0.000 0.424 70 F N 3.714 123.533 119.950 -0.219 0.000 2.547 70 F HA 0.632 5.158 4.527 -0.002 0.000 0.316 70 F C 0.257 175.989 175.800 -0.114 0.000 1.121 70 F CA -0.545 57.340 58.000 -0.191 0.000 0.911 70 F CB 1.712 40.420 39.000 -0.487 0.000 1.179 70 F HN 0.700 nan 8.300 nan 0.000 0.443 71 D N 4.337 124.286 120.400 -0.752 0.000 2.723 71 D HA -0.163 4.476 4.640 -0.002 0.000 0.236 71 D C 1.085 177.232 176.300 -0.255 0.000 1.138 71 D CA 1.898 55.563 54.000 -0.558 0.000 0.676 71 D CB -1.087 39.354 40.800 -0.598 0.000 1.069 71 D HN 1.485 nan 8.370 nan 0.000 0.430 72 G N -0.434 108.240 108.800 -0.211 0.000 2.175 72 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.265 72 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.265 72 G C 0.404 175.255 174.900 -0.081 0.000 0.979 72 G CA 0.972 45.994 45.100 -0.129 0.000 0.663 72 G HN 0.620 nan 8.290 nan 0.000 0.533 73 K N 0.869 121.232 120.400 -0.063 0.000 2.259 73 K HA 0.499 4.818 4.320 -0.002 0.000 0.249 73 K C -2.517 174.075 176.600 -0.013 0.000 0.942 73 K CA -2.149 54.126 56.287 -0.019 0.000 0.816 73 K CB 2.587 35.095 32.500 0.014 0.000 1.155 73 K HN -0.031 nan 8.250 nan 0.000 0.428 74 P HA 0.012 nan 4.420 nan 0.000 0.271 74 P C -0.717 176.596 177.300 0.022 0.000 1.220 74 P CA -0.241 62.861 63.100 0.005 0.000 0.768 74 P CB 0.699 32.407 31.700 0.013 0.000 0.848 75 V N -0.316 119.603 119.914 0.009 0.000 3.007 75 V HA 0.905 5.023 4.120 -0.002 0.000 0.311 75 V C -0.295 175.833 176.094 0.056 0.000 1.120 75 V CA -1.322 61.001 62.300 0.038 0.000 0.980 75 V CB 1.495 33.274 31.823 -0.073 0.000 1.033 75 V HN 0.687 nan 8.190 nan 0.000 0.429 79 V N 3.269 123.288 119.914 0.174 0.000 2.294 79 V HA 0.403 4.522 4.120 -0.002 0.000 0.272 79 V C 0.292 176.521 176.094 0.225 0.000 1.027 79 V CA -0.317 62.096 62.300 0.188 0.000 0.823 79 V CB 1.235 33.180 31.823 0.203 0.000 1.030 79 V HN 0.793 nan 8.190 nan 0.000 0.457 80 K N 5.851 126.359 120.400 0.180 0.000 2.234 80 K HA 0.620 4.938 4.320 -0.002 0.000 0.277 80 K C -0.985 175.732 176.600 0.195 0.000 1.038 80 K CA -0.482 55.893 56.287 0.145 0.000 0.888 80 K CB 0.889 33.454 32.500 0.108 0.000 1.091 80 K HN 0.617 nan 8.250 nan 0.000 0.467 81 I N 5.616 126.287 120.570 0.169 0.000 2.390 81 I HA 0.171 4.340 4.170 -0.002 0.000 0.283 81 I C -0.768 175.437 176.117 0.147 0.000 1.016 81 I CA -0.973 60.459 61.300 0.220 0.000 1.151 81 I CB 0.815 38.965 38.000 0.250 0.000 1.293 81 I HN 0.582 nan 8.210 nan 0.000 0.458 82 Y N 5.500 125.889 120.300 0.149 0.000 2.526 82 Y HA 0.142 4.691 4.550 -0.003 0.000 0.330 82 Y C 1.036 177.003 175.900 0.111 0.000 1.156 82 Y CA -0.049 58.135 58.100 0.140 0.000 1.419 82 Y CB 0.423 38.983 38.460 0.167 0.000 1.250 82 Y HN 0.392 nan 8.280 nan 0.000 0.540 83 R N 4.175 124.788 120.500 0.188 0.000 2.489 83 R HA 0.055 4.393 4.340 -0.002 0.000 0.287 83 R C 0.895 177.257 176.300 0.103 0.000 1.053 83 R CA -0.002 56.173 56.100 0.126 0.000 1.036 83 R CB 0.482 30.832 30.300 0.084 0.000 0.966 83 R HN 0.803 nan 8.270 nan 0.000 0.432 84 I N 2.237 122.844 120.570 0.061 0.000 2.277 84 I HA -0.130 4.038 4.170 -0.002 0.000 0.243 84 I C 1.290 177.357 176.117 -0.083 0.000 1.094 84 I CA 0.785 62.069 61.300 -0.027 0.000 1.393 84 I CB -0.648 37.355 38.000 0.005 0.000 1.078 84 I HN 0.717 nan 8.210 nan 0.000 0.417 85 E N 2.635 122.816 120.200 -0.033 0.000 2.734 85 E HA 0.314 4.663 4.350 -0.002 0.000 0.235 85 E C 0.141 176.726 176.600 -0.024 0.000 1.107 85 E CA 1.029 57.409 56.400 -0.033 0.000 0.951 85 E CB -1.319 28.379 29.700 -0.002 0.000 0.955 85 E HN 0.562 nan 8.360 nan 0.000 0.515 86 T N -0.260 114.258 114.554 -0.060 0.000 2.901 86 T HA 0.840 5.189 4.350 -0.002 0.000 0.293 86 T C 0.654 175.352 174.700 -0.003 0.000 1.084 86 T CA 0.075 62.170 62.100 -0.010 0.000 1.008 86 T CB 1.105 69.948 68.868 -0.041 0.000 1.170 86 T HN 1.069 nan 8.240 nan 0.000 0.509 87 S N -0.354 115.377 115.700 0.051 0.000 2.690 87 S HA 0.764 5.232 4.470 -0.002 0.000 0.285 87 S C 0.980 175.600 174.600 0.034 0.000 1.135 87 S CA 0.834 59.054 58.200 0.034 0.000 1.020 87 S CB -0.674 62.548 63.200 0.037 0.000 1.159 87 S HN 2.212 nan 8.310 nan 0.000 0.534 88 E N -2.023 118.192 120.200 0.024 0.000 2.202 88 E HA 0.267 4.616 4.350 -0.002 0.000 0.169 88 E C 1.155 177.776 176.600 0.035 0.000 1.536 88 E CA 1.010 57.424 56.400 0.024 0.000 0.664 88 E CB -2.784 26.926 29.700 0.016 0.000 1.064 88 E HN 2.533 nan 8.360 nan 0.000 0.327 89 F N -0.336 119.640 119.950 0.043 0.000 2.783 89 F HA -0.007 4.519 4.527 -0.002 0.000 0.222 89 F C 0.743 176.541 175.800 -0.003 0.000 1.028 89 F CA 1.492 59.510 58.000 0.031 0.000 0.862 89 F CB -2.236 36.776 39.000 0.020 0.000 0.744 89 F HN 1.121 nan 8.300 nan 0.000 0.850 90 D N 0.889 121.309 120.400 0.033 0.000 2.667 90 D HA 0.261 4.900 4.640 -0.002 0.000 0.226 90 D C 1.075 177.222 176.300 -0.254 0.000 1.137 90 D CA 1.127 55.087 54.000 -0.066 0.000 0.855 90 D CB 0.694 41.503 40.800 0.015 0.000 1.194 90 D HN 1.093 nan 8.370 nan 0.000 0.492 94 E N -0.091 119.793 120.200 -0.527 0.000 2.208 94 E HA -0.048 4.301 4.350 -0.002 0.000 0.193 94 E C 1.204 177.497 176.600 -0.511 0.000 0.988 94 E CA 0.627 56.493 56.400 -0.889 0.000 0.828 94 E CB 0.020 29.371 29.700 -0.582 0.000 0.763 94 E HN 0.473 nan 8.360 nan 0.000 0.478 95 Y N 0.194 120.332 120.300 -0.270 0.000 2.509 95 Y HA -0.057 4.491 4.550 -0.003 0.000 0.293 95 Y C 1.884 177.788 175.900 0.007 0.000 1.133 95 Y CA -0.145 57.868 58.100 -0.145 0.000 1.283 95 Y CB 0.173 38.461 38.460 -0.286 0.000 1.001 95 Y HN 0.033 nan 8.280 nan 0.000 0.555 96 L N -0.792 120.484 121.223 0.088 0.000 2.478 96 L HA -0.117 4.222 4.340 -0.002 0.000 0.223 96 L C 0.246 177.305 176.870 0.315 0.000 1.140 96 L CA 0.190 55.147 54.840 0.194 0.000 0.842 96 L CB -0.510 41.647 42.059 0.162 0.000 0.953 96 L HN 0.234 nan 8.230 nan 0.000 0.452 97 Y N 0.422 120.823 120.300 0.168 0.000 2.632 97 Y HA 0.104 4.652 4.550 -0.003 0.000 0.329 97 Y C 1.599 177.509 175.900 0.016 0.000 1.174 97 Y CA -0.066 58.033 58.100 -0.002 0.000 1.469 97 Y CB 0.409 38.722 38.460 -0.244 0.000 1.242 97 Y HN 0.269 nan 8.280 nan 0.000 0.540 98 G N 2.222 111.132 108.800 0.182 0.000 2.179 98 G HA2 -0.298 3.660 3.960 -0.002 0.000 0.260 98 G HA3 -0.298 3.660 3.960 -0.002 0.000 0.260 98 G C -0.250 174.733 174.900 0.139 0.000 0.977 98 G CA 0.025 45.195 45.100 0.116 0.000 0.641 98 G HN 0.662 nan 8.290 nan 0.000 0.533 99 D N 1.097 121.614 120.400 0.195 0.000 2.393 99 D HA 0.342 4.980 4.640 -0.002 0.000 0.232 99 D C 1.559 177.933 176.300 0.123 0.000 1.192 99 D CA -0.317 53.797 54.000 0.189 0.000 0.882 99 D CB 0.339 41.335 40.800 0.326 0.000 1.038 99 D HN 0.489 nan 8.370 nan 0.000 0.499 100 E N 2.580 122.804 120.200 0.041 0.000 2.338 100 E HA -0.132 4.216 4.350 -0.002 0.000 0.197 100 E C 1.374 177.918 176.600 -0.093 0.000 1.007 100 E CA 0.433 56.829 56.400 -0.006 0.000 0.849 100 E CB 0.330 30.023 29.700 -0.013 0.000 0.774 100 E HN 0.433 nan 8.360 nan 0.000 0.506 101 R N -0.240 120.121 120.500 -0.232 0.000 2.235 101 R HA 0.026 4.365 4.340 -0.002 0.000 0.213 101 R C 0.073 175.936 176.300 -0.729 0.000 1.059 101 R CA 0.640 56.398 56.100 -0.570 0.000 0.997 101 R CB 0.158 29.925 30.300 -0.888 0.000 0.884 101 R HN 0.002 nan 8.270 nan 0.000 0.462 102 F N -0.202 119.789 119.950 0.068 0.000 2.536 102 F HA 0.241 4.767 4.527 -0.002 0.000 0.322 102 F C 0.068 175.911 175.800 0.072 0.000 1.144 102 F CA -1.288 56.757 58.000 0.075 0.000 0.924 102 F CB 1.657 40.713 39.000 0.093 0.000 1.181 102 F HN -0.199 nan 8.300 nan 0.000 0.438 106 R N 0.141 120.678 120.500 0.063 0.000 2.476 106 R HA 0.743 5.082 4.340 -0.002 0.000 0.276 106 R C 0.539 176.874 176.300 0.058 0.000 0.941 106 R CA 1.220 57.356 56.100 0.061 0.000 1.088 106 R CB -0.046 30.299 30.300 0.076 0.000 1.216 106 R HN 0.473 nan 8.270 nan 0.000 0.533 107 I N 0.860 121.463 120.570 0.055 0.000 2.647 107 I HA 0.466 4.635 4.170 -0.002 0.000 0.295 107 I C -0.432 175.697 176.117 0.020 0.000 1.078 107 I CA -1.094 60.231 61.300 0.042 0.000 1.048 107 I CB 2.787 40.820 38.000 0.054 0.000 1.239 107 I HN 0.259 nan 8.210 nan 0.000 0.421 108 S N 4.611 120.307 115.700 -0.008 0.000 2.568 108 S HA 0.555 5.024 4.470 -0.002 0.000 0.293 108 S C -2.165 172.398 174.600 -0.062 0.000 1.089 108 S CA -1.298 56.889 58.200 -0.022 0.000 0.945 108 S CB 2.033 65.222 63.200 -0.018 0.000 1.077 108 S HN 0.423 nan 8.310 nan 0.000 0.485 109 P HA -0.085 nan 4.420 nan 0.000 0.221 109 P C 0.998 178.206 177.300 -0.154 0.000 1.145 109 P CA 0.966 64.014 63.100 -0.087 0.000 0.795 109 P CB 0.181 31.850 31.700 -0.052 0.000 0.775 110 K N 0.079 120.397 120.400 -0.137 0.000 2.155 110 K HA -0.080 4.239 4.320 -0.002 0.000 0.203 110 K C 1.424 177.832 176.600 -0.320 0.000 1.052 110 K CA 0.899 57.079 56.287 -0.179 0.000 0.948 110 K CB 0.136 32.571 32.500 -0.107 0.000 0.728 110 K HN 0.053 nan 8.250 nan 0.000 0.448 111 E N 0.372 120.389 120.200 -0.304 0.000 2.465 111 E HA -0.047 4.301 4.350 -0.002 0.000 0.195 111 E C 1.154 177.422 176.600 -0.554 0.000 1.028 111 E CA 0.090 56.232 56.400 -0.429 0.000 0.899 111 E CB 0.711 30.363 29.700 -0.080 0.000 1.032 111 E HN 0.405 nan 8.360 nan 0.000 0.468 112 K N 0.496 120.546 120.400 -0.584 0.000 2.097 112 K HA -0.074 4.244 4.320 -0.002 0.000 0.206 112 K C 1.958 177.737 176.600 -1.369 0.000 1.049 112 K CA 1.113 56.949 56.287 -0.751 0.000 0.933 112 K CB -0.474 31.681 32.500 -0.576 0.000 0.717 112 K HN -0.023 nan 8.250 nan 0.000 0.442 113 V N 1.108 120.228 119.914 -1.324 0.000 2.469 113 V HA -0.210 3.908 4.120 -0.002 0.000 0.251 113 V C 1.743 177.509 176.094 -0.546 0.000 1.064 113 V CA 1.564 63.233 62.300 -1.051 0.000 1.066 113 V CB -0.561 30.883 31.823 -0.633 0.000 0.667 113 V HN 0.447 nan 8.190 nan 0.000 0.461 114 F N -0.927 118.786 119.950 -0.395 0.000 2.259 114 F HA -0.070 4.455 4.527 -0.002 0.000 0.298 114 F C 2.253 177.915 175.800 -0.232 0.000 1.088 114 F CA 0.765 58.631 58.000 -0.224 0.000 1.358 114 F CB -0.156 38.770 39.000 -0.123 0.000 1.040 114 F HN 0.166 nan 8.300 nan 0.000 0.505 115 I N -0.670 119.807 120.570 -0.154 0.000 2.286 115 I HA -0.233 3.936 4.170 -0.002 0.000 0.245 115 I C 2.078 178.089 176.117 -0.178 0.000 1.104 115 I CA 1.226 62.409 61.300 -0.195 0.000 1.397 115 I CB -1.151 36.716 38.000 -0.223 0.000 1.072 115 I HN 0.264 nan 8.210 nan 0.000 0.417 116 W N 1.655 122.726 121.300 -0.381 0.000 2.342 116 W HA -0.138 4.521 4.660 -0.002 0.000 0.297 116 W C 2.766 178.952 176.519 -0.555 0.000 1.213 116 W CA 1.239 58.317 57.345 -0.446 0.000 1.251 116 W CB -2.058 27.116 29.460 -0.476 0.000 1.136 116 W HN 0.123 nan 8.180 nan 0.000 0.526 117 T N -0.146 114.167 114.554 -0.402 0.000 2.701 117 T HA -0.232 4.116 4.350 -0.002 0.000 0.263 117 T C 1.592 176.116 174.700 -0.293 0.000 1.040 117 T CA 1.752 63.637 62.100 -0.359 0.000 1.147 117 T CB -0.414 68.357 68.868 -0.161 0.000 0.865 117 T HN 0.244 nan 8.240 nan 0.000 0.426 118 E N 1.195 121.166 120.200 -0.381 0.000 2.097 118 E HA -0.268 4.081 4.350 -0.002 0.000 0.196 118 E C 2.237 178.739 176.600 -0.163 0.000 1.000 118 E CA 1.463 57.544 56.400 -0.530 0.000 0.804 118 E CB -0.098 29.450 29.700 -0.253 0.000 0.740 118 E HN 0.456 nan 8.360 nan 0.000 0.454 119 K N 0.670 121.006 120.400 -0.107 0.000 2.057 119 K HA -0.230 4.089 4.320 -0.002 0.000 0.206 119 K C 2.181 178.812 176.600 0.051 0.000 1.050 119 K CA 1.676 57.991 56.287 0.047 0.000 0.935 119 K CB -0.137 32.261 32.500 -0.169 0.000 0.715 119 K HN 0.113 nan 8.250 nan 0.000 0.439 120 E N -0.132 120.071 120.200 0.006 0.000 2.058 120 E HA -0.247 4.102 4.350 -0.002 0.000 0.194 120 E C 1.848 178.481 176.600 0.055 0.000 0.997 120 E CA 1.529 57.962 56.400 0.054 0.000 0.801 120 E CB -0.288 29.496 29.700 0.140 0.000 0.746 120 E HN 0.403 nan 8.360 nan 0.000 0.450 121 F N 1.310 121.199 119.950 -0.102 0.000 2.091 121 F HA -0.219 4.307 4.527 -0.002 0.000 0.299 121 F C 2.335 178.119 175.800 -0.027 0.000 1.103 121 F CA 1.933 59.880 58.000 -0.088 0.000 1.228 121 F CB -0.023 38.837 39.000 -0.233 0.000 0.984 121 F HN -0.090 nan 8.300 nan 0.000 0.477 122 R N -0.113 120.417 120.500 0.049 0.000 2.148 122 R HA -0.112 4.227 4.340 -0.002 0.000 0.223 122 R C 1.827 178.103 176.300 -0.040 0.000 1.088 122 R CA 1.092 57.197 56.100 0.010 0.000 0.985 122 R CB -0.434 29.961 30.300 0.159 0.000 0.880 122 R HN 0.314 nan 8.270 nan 0.000 0.451 123 N N 0.859 119.551 118.700 -0.013 0.000 2.142 123 N HA -0.088 4.651 4.740 -0.002 0.000 0.186 123 N C 1.792 177.264 175.510 -0.062 0.000 1.023 123 N CA 0.971 54.009 53.050 -0.020 0.000 0.852 123 N CB -0.172 38.316 38.487 0.001 0.000 0.998 123 N HN 0.140 nan 8.380 nan 0.000 0.424 124 L N 1.360 122.516 121.223 -0.111 0.000 1.989 124 L HA -0.197 4.142 4.340 -0.002 0.000 0.211 124 L C 2.149 178.905 176.870 -0.191 0.000 1.071 124 L CA 1.396 56.147 54.840 -0.150 0.000 0.749 124 L CB -0.430 41.505 42.059 -0.207 0.000 0.890 124 L HN 0.254 nan 8.230 nan 0.000 0.431 125 E N -0.432 119.596 120.200 -0.287 0.000 2.058 125 E HA -0.285 4.064 4.350 -0.002 0.000 0.194 125 E C 2.312 178.846 176.600 -0.110 0.000 0.997 125 E CA 1.215 57.483 56.400 -0.220 0.000 0.801 125 E CB -0.181 29.374 29.700 -0.240 0.000 0.746 125 E HN 0.330 nan 8.360 nan 0.000 0.450 126 R N 0.580 121.029 120.500 -0.085 0.000 2.073 126 R HA -0.143 4.196 4.340 -0.002 0.000 0.234 126 R C 2.301 178.574 176.300 -0.045 0.000 1.134 126 R CA 1.329 57.399 56.100 -0.049 0.000 0.952 126 R CB -0.216 30.064 30.300 -0.032 0.000 0.850 126 R HN 0.146 nan 8.270 nan 0.000 0.433 127 A N 1.031 123.825 122.820 -0.045 0.000 1.902 127 A HA -0.196 4.122 4.320 -0.002 0.000 0.217 127 A C 2.070 179.621 177.584 -0.054 0.000 1.181 127 A CA 1.688 53.703 52.037 -0.036 0.000 0.623 127 A CB -0.389 18.602 19.000 -0.016 0.000 0.818 127 A HN 0.246 nan 8.150 nan 0.000 0.443 128 K N 0.386 120.747 120.400 -0.064 0.000 2.063 128 K HA -0.209 4.110 4.320 -0.002 0.000 0.208 128 K C 2.002 178.575 176.600 -0.044 0.000 1.048 128 K CA 1.930 58.182 56.287 -0.059 0.000 0.928 128 K CB -0.282 32.179 32.500 -0.065 0.000 0.713 128 K HN 0.755 nan 8.250 nan 0.000 0.442 129 E N -0.734 119.443 120.200 -0.039 0.000 2.265 129 E HA -0.156 4.193 4.350 -0.002 0.000 0.196 129 E C 1.158 177.740 176.600 -0.030 0.000 0.996 129 E CA 1.176 57.560 56.400 -0.026 0.000 0.832 129 E CB -0.104 29.585 29.700 -0.019 0.000 0.756 129 E HN 0.291 nan 8.360 nan 0.000 0.491 130 A N 0.422 123.219 122.820 -0.038 0.000 2.275 130 A HA 0.408 4.726 4.320 -0.002 0.000 0.212 130 A C 1.665 179.218 177.584 -0.052 0.000 1.201 130 A CA 0.488 52.501 52.037 -0.040 0.000 0.843 130 A CB -0.192 18.785 19.000 -0.038 0.000 0.873 130 A HN 0.536 nan 8.150 nan 0.000 0.492 131 G N -1.071 107.693 108.800 -0.060 0.000 2.136 131 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.242 131 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.242 131 G C 0.117 174.947 174.900 -0.116 0.000 0.989 131 G CA 0.111 45.165 45.100 -0.077 0.000 0.682 131 G HN 0.775 nan 8.290 nan 0.000 0.522 132 V N 0.792 120.633 119.914 -0.121 0.000 2.583 132 V HA 0.544 4.663 4.120 -0.002 0.000 0.287 132 V C 1.289 177.259 176.094 -0.207 0.000 1.051 132 V CA 0.500 62.684 62.300 -0.192 0.000 1.010 132 V CB 1.749 33.477 31.823 -0.159 0.000 0.988 132 V HN 0.497 nan 8.190 nan 0.000 0.478 133 S N 4.647 120.155 115.700 -0.320 0.000 2.700 133 S HA 0.366 4.835 4.470 -0.002 0.000 0.321 133 S C -0.357 174.157 174.600 -0.143 0.000 1.161 133 S CA -0.498 57.525 58.200 -0.296 0.000 1.078 133 S CB -0.651 62.254 63.200 -0.490 0.000 1.302 133 S HN 0.815 nan 8.310 nan 0.000 0.540 134 V N 2.922 122.830 119.914 -0.009 0.000 3.074 134 V HA 0.778 4.897 4.120 -0.002 0.000 0.314 134 V C -2.942 173.195 176.094 0.073 0.000 1.117 134 V CA -2.999 59.345 62.300 0.073 0.000 1.014 134 V CB 0.994 32.831 31.823 0.024 0.000 1.057 134 V HN 0.401 nan 8.190 nan 0.000 0.438 135 P HA 0.173 nan 4.420 nan 0.000 0.265 135 P C -0.781 176.423 177.300 -0.159 0.000 1.193 135 P CA 0.279 63.327 63.100 -0.086 0.000 0.765 135 P CB 0.243 31.869 31.700 -0.123 0.000 0.823 136 Q N 6.036 125.712 119.800 -0.206 0.000 2.274 136 Q HA 0.137 4.476 4.340 -0.002 0.000 0.280 136 Q C -2.235 173.429 176.000 -0.560 0.000 1.047 136 Q CA -1.426 54.208 55.803 -0.281 0.000 0.907 136 Q CB -0.178 28.450 28.738 -0.183 0.000 1.171 136 Q HN 0.288 nan 8.270 nan 0.000 0.381 137 P HA 0.058 nan 4.420 nan 0.000 0.284 137 P C -0.837 176.252 177.300 -0.351 0.000 1.253 137 P CA -0.055 62.792 63.100 -0.421 0.000 0.800 137 P CB 0.751 32.135 31.700 -0.528 0.000 0.961 138 Y N 0.302 120.559 120.300 -0.071 0.000 2.331 138 Y HA 0.271 4.820 4.550 -0.002 0.000 0.282 138 Y C 1.693 177.695 175.900 0.171 0.000 1.140 138 Y CA 0.566 58.465 58.100 -0.335 0.000 1.198 138 Y CB -0.423 37.808 38.460 -0.382 0.000 1.159 138 Y HN 0.308 nan 8.280 nan 0.000 0.512 139 T N -1.562 113.139 114.554 0.246 0.000 2.731 139 T HA 0.533 4.882 4.350 -0.002 0.000 0.300 139 T C -1.999 172.562 174.700 -0.231 0.000 1.283 139 T CA -0.473 61.544 62.100 -0.139 0.000 1.005 139 T CB 0.980 69.543 68.868 -0.508 0.000 1.420 139 T HN 0.160 nan 8.240 nan 0.000 0.503 143 N N 1.506 120.336 118.700 0.216 0.000 2.362 143 N HA 0.070 4.808 4.740 -0.002 0.000 0.204 143 N C -0.337 175.363 175.510 0.316 0.000 1.166 143 N CA 0.077 53.337 53.050 0.349 0.000 0.831 143 N CB 0.214 38.943 38.487 0.404 0.000 1.008 143 N HN 0.069 nan 8.380 nan 0.000 0.472 144 V N 1.437 121.483 119.914 0.219 0.000 2.417 144 V HA 0.405 4.524 4.120 -0.002 0.000 0.291 144 V C -0.205 176.011 176.094 0.204 0.000 1.024 144 V CA -0.879 61.539 62.300 0.198 0.000 0.861 144 V CB 2.155 34.044 31.823 0.110 0.000 0.985 144 V HN 0.212 nan 8.190 nan 0.000 0.436 145 L N 5.968 127.332 121.223 0.235 0.000 2.362 145 L HA 0.648 4.987 4.340 -0.002 0.000 0.275 145 L C -0.995 175.982 176.870 0.178 0.000 0.998 145 L CA -0.414 54.567 54.840 0.235 0.000 0.820 145 L CB 1.761 43.993 42.059 0.288 0.000 1.270 145 L HN 0.550 nan 8.230 nan 0.000 0.415 149 F N 5.962 125.927 119.950 0.025 0.000 2.506 149 F HA 0.294 4.820 4.527 -0.002 0.000 0.371 149 F C -0.275 175.503 175.800 -0.037 0.000 1.078 149 F CA -0.238 57.784 58.000 0.037 0.000 1.195 149 F CB 0.412 39.502 39.000 0.151 0.000 1.099 149 F HN 0.324 nan 8.300 nan 0.000 0.548 150 I N 6.910 127.051 120.570 -0.715 0.000 2.306 150 I HA 0.543 4.712 4.170 -0.002 0.000 0.288 150 I C 0.467 176.070 176.117 -0.856 0.000 1.036 150 I CA -0.194 60.681 61.300 -0.709 0.000 1.221 150 I CB -0.160 37.397 38.000 -0.738 0.000 1.385 150 I HN 0.788 nan 8.210 nan 0.000 0.472 151 G N 6.189 114.668 108.800 -0.536 0.000 2.333 151 G HA2 0.348 4.307 3.960 -0.002 0.000 0.288 151 G HA3 0.348 4.307 3.960 -0.002 0.000 0.288 151 G C -1.566 173.387 174.900 0.088 0.000 1.286 151 G CA -0.684 44.245 45.100 -0.287 0.000 0.865 151 G HN 0.397 nan 8.290 nan 0.000 0.506 152 E N -0.190 120.144 120.200 0.224 0.000 2.311 152 E HA 0.446 4.794 4.350 -0.002 0.000 0.281 152 E C -1.330 175.359 176.600 0.148 0.000 0.905 152 E CA -0.583 55.925 56.400 0.180 0.000 0.778 152 E CB 2.465 32.217 29.700 0.085 0.000 1.240 152 E HN 0.664 nan 8.360 nan 0.000 0.410 153 D N 3.209 123.662 120.400 0.089 0.000 2.699 153 D HA -0.209 4.430 4.640 -0.002 0.000 0.239 153 D C -0.451 175.772 176.300 -0.128 0.000 1.136 153 D CA 1.761 55.749 54.000 -0.020 0.000 0.668 153 D CB -1.120 39.680 40.800 0.000 0.000 1.060 153 D HN 0.827 nan 8.370 nan 0.000 0.429 154 E N -2.843 117.176 120.200 -0.303 0.000 3.170 154 E HA -0.266 4.082 4.350 -0.002 0.000 0.284 154 E C -0.300 176.225 176.600 -0.127 0.000 0.967 154 E CA 0.717 56.716 56.400 -0.667 0.000 0.919 154 E CB -0.919 28.268 29.700 -0.855 0.000 1.469 154 E HN 0.327 nan 8.360 nan 0.000 0.444 155 L N 0.845 122.163 121.223 0.159 0.000 2.298 155 L HA 0.405 4.744 4.340 -0.002 0.000 0.284 155 L C -2.266 174.781 176.870 0.295 0.000 1.013 155 L CA -2.057 52.892 54.840 0.183 0.000 0.824 155 L CB 1.020 43.127 42.059 0.081 0.000 1.221 155 L HN -0.235 nan 8.230 nan 0.000 0.418 156 P HA 0.209 nan 4.420 nan 0.000 0.271 156 P C -0.784 176.451 177.300 -0.109 0.000 1.218 156 P CA -0.461 62.586 63.100 -0.089 0.000 0.780 156 P CB 0.622 32.298 31.700 -0.040 0.000 0.901 157 A N 4.695 127.387 122.820 -0.212 0.000 2.483 157 A HA 0.349 4.668 4.320 -0.002 0.000 0.238 157 A C -1.801 175.745 177.584 -0.063 0.000 1.070 157 A CA -0.870 51.094 52.037 -0.120 0.000 0.770 157 A CB -1.362 17.542 19.000 -0.160 0.000 1.008 157 A HN 0.462 nan 8.150 nan 0.000 0.497 158 P HA 0.175 nan 4.420 nan 0.000 0.271 158 P C 0.274 177.579 177.300 0.009 0.000 1.216 158 P CA 0.050 63.151 63.100 0.003 0.000 0.776 158 P CB 0.410 32.128 31.700 0.030 0.000 0.881 159 T N -0.422 114.116 114.554 -0.026 0.000 2.788 159 T HA 0.194 4.542 4.350 -0.002 0.000 0.287 159 T C 1.644 176.299 174.700 -0.076 0.000 1.007 159 T CA -0.682 61.386 62.100 -0.053 0.000 1.005 159 T CB 0.268 69.071 68.868 -0.109 0.000 1.012 159 T HN 0.222 nan 8.240 nan 0.000 0.530 160 L N 0.908 122.049 121.223 -0.137 0.000 2.046 160 L HA -0.046 4.292 4.340 -0.002 0.000 0.208 160 L C 2.933 179.701 176.870 -0.171 0.000 1.077 160 L CA 0.932 55.674 54.840 -0.162 0.000 0.747 160 L CB -0.676 41.187 42.059 -0.327 0.000 0.896 160 L HN 0.632 nan 8.230 nan 0.000 0.432 161 V N 0.181 119.890 119.914 -0.342 0.000 2.343 161 V HA -0.277 3.841 4.120 -0.002 0.000 0.247 161 V C 2.312 178.330 176.094 -0.127 0.000 1.051 161 V CA 1.905 64.043 62.300 -0.271 0.000 1.036 161 V CB -0.179 31.255 31.823 -0.648 0.000 0.654 161 V HN 0.494 nan 8.190 nan 0.000 0.451 162 E N -0.194 119.933 120.200 -0.120 0.000 2.118 162 E HA -0.248 4.101 4.350 -0.002 0.000 0.195 162 E C 2.156 178.732 176.600 -0.041 0.000 0.992 162 E CA 1.675 58.041 56.400 -0.058 0.000 0.804 162 E CB -0.230 29.445 29.700 -0.042 0.000 0.741 162 E HN 0.561 nan 8.360 nan 0.000 0.458 163 L N 0.153 121.347 121.223 -0.049 0.000 2.056 163 L HA -0.085 4.253 4.340 -0.002 0.000 0.207 163 L C 2.013 178.815 176.870 -0.113 0.000 1.078 163 L CA 0.797 55.599 54.840 -0.063 0.000 0.749 163 L CB -1.041 40.977 42.059 -0.068 0.000 0.901 163 L HN 0.295 nan 8.230 nan 0.000 0.433 164 G N 0.806 109.527 108.800 -0.132 0.000 2.678 164 G HA2 -0.469 3.489 3.960 -0.002 0.000 0.362 164 G HA3 -0.469 3.489 3.960 -0.002 0.000 0.362 164 G C 1.089 175.672 174.900 -0.529 0.000 1.169 164 G CA 1.265 46.202 45.100 -0.271 0.000 0.933 164 G HN 0.393 nan 8.290 nan 0.000 0.587 165 R N 0.896 121.256 120.500 -0.233 0.000 2.235 165 R HA 0.129 4.468 4.340 -0.002 0.000 0.213 165 R C 2.264 178.458 176.300 -0.176 0.000 1.059 165 R CA 1.200 57.208 56.100 -0.153 0.000 0.997 165 R CB -0.139 30.172 30.300 0.018 0.000 0.884 165 R HN 0.541 nan 8.270 nan 0.000 0.462 166 E N 1.353 121.453 120.200 -0.166 0.000 2.338 166 E HA -0.077 4.271 4.350 -0.002 0.000 0.197 166 E C 1.507 178.023 176.600 -0.139 0.000 1.007 166 E CA 0.707 57.040 56.400 -0.110 0.000 0.849 166 E CB -0.092 29.566 29.700 -0.071 0.000 0.774 166 E HN 0.311 nan 8.360 nan 0.000 0.506 167 L N 0.183 121.260 121.223 -0.244 0.000 2.141 167 L HA -0.133 4.205 4.340 -0.002 0.000 0.209 167 L C 2.126 178.904 176.870 -0.153 0.000 1.094 167 L CA 1.194 55.891 54.840 -0.238 0.000 0.763 167 L CB -0.277 41.583 42.059 -0.331 0.000 0.908 167 L HN 0.068 nan 8.230 nan 0.000 0.437 168 K N -0.133 120.184 120.400 -0.139 0.000 2.442 168 K HA -0.201 4.118 4.320 -0.002 0.000 0.199 168 K C 1.560 178.138 176.600 -0.038 0.000 1.044 168 K CA 0.921 57.175 56.287 -0.056 0.000 0.941 168 K CB -0.051 32.435 32.500 -0.023 0.000 0.759 168 K HN 0.345 nan 8.250 nan 0.000 0.472 169 E N 0.136 120.308 120.200 -0.045 0.000 2.474 169 E HA 0.049 4.397 4.350 -0.002 0.000 0.195 169 E C 0.491 177.084 176.600 -0.013 0.000 1.039 169 E CA 0.111 56.498 56.400 -0.021 0.000 0.881 169 E CB 0.422 30.114 29.700 -0.013 0.000 0.970 169 E HN 0.226 nan 8.360 nan 0.000 0.486 170 L N 0.178 121.379 121.223 -0.036 0.000 3.184 170 L HA 0.227 4.565 4.340 -0.002 0.000 0.283 170 L C -0.429 176.423 176.870 -0.029 0.000 1.218 170 L CA -0.241 54.584 54.840 -0.025 0.000 1.028 170 L CB 0.699 42.708 42.059 -0.084 0.000 1.400 170 L HN -0.103 nan 8.230 nan 0.000 0.591 171 D N 0.221 120.608 120.400 -0.021 0.000 3.114 171 D HA -0.150 4.489 4.640 -0.002 0.000 0.253 171 D C 0.736 177.032 176.300 -0.007 0.000 1.046 171 D CA 0.580 54.578 54.000 -0.004 0.000 0.897 171 D CB -0.810 39.998 40.800 0.014 0.000 1.018 171 D HN -0.003 nan 8.370 nan 0.000 0.425 172 V N 1.909 121.826 119.914 0.006 0.000 2.867 172 V HA -0.220 3.899 4.120 -0.002 0.000 0.260 172 V C 2.172 178.311 176.094 0.075 0.000 1.099 172 V CA 2.509 64.845 62.300 0.060 0.000 1.122 172 V CB -0.070 31.808 31.823 0.092 0.000 0.708 172 V HN 0.565 nan 8.190 nan 0.000 0.490 173 E N -0.006 120.214 120.200 0.034 0.000 2.122 173 E HA -0.017 4.331 4.350 -0.002 0.000 0.190 173 E C 2.234 178.862 176.600 0.045 0.000 0.977 173 E CA 1.318 57.732 56.400 0.025 0.000 0.820 173 E CB -0.848 28.854 29.700 0.003 0.000 0.770 173 E HN 0.545 nan 8.360 nan 0.000 0.462 174 G N 2.113 110.929 108.800 0.026 0.000 2.403 174 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.216 174 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.216 174 G C 1.787 176.690 174.900 0.005 0.000 1.154 174 G CA 0.772 45.885 45.100 0.021 0.000 0.784 174 G HN 0.188 nan 8.290 nan 0.000 0.538 175 I N 0.078 120.648 120.570 -0.001 0.000 2.151 175 I HA -0.220 3.949 4.170 -0.002 0.000 0.243 175 I C 2.467 178.505 176.117 -0.131 0.000 1.080 175 I CA 1.521 62.815 61.300 -0.010 0.000 1.339 175 I CB -0.379 37.603 38.000 -0.029 0.000 1.039 175 I HN 0.229 nan 8.210 nan 0.000 0.409 176 F N 2.356 122.003 119.950 -0.505 0.000 2.134 176 F HA -0.225 4.300 4.527 -0.003 0.000 0.299 176 F C 2.307 177.881 175.800 -0.377 0.000 1.097 176 F CA 1.712 59.171 58.000 -0.901 0.000 1.264 176 F CB -0.415 38.026 39.000 -0.933 0.000 1.001 176 F HN 0.041 nan 8.300 nan 0.000 0.479 177 N N 0.697 119.268 118.700 -0.215 0.000 2.223 177 N HA -0.191 4.547 4.740 -0.002 0.000 0.185 177 N C 1.581 176.960 175.510 -0.219 0.000 1.016 177 N CA 1.437 54.361 53.050 -0.211 0.000 0.863 177 N CB -0.723 37.750 38.487 -0.024 0.000 0.983 177 N HN 0.430 nan 8.380 nan 0.000 0.429 178 D N 0.634 120.941 120.400 -0.155 0.000 2.097 178 D HA -0.073 4.566 4.640 -0.002 0.000 0.195 178 D C 1.940 178.151 176.300 -0.149 0.000 0.989 178 D CA 0.578 54.507 54.000 -0.117 0.000 0.827 178 D CB -0.069 40.711 40.800 -0.033 0.000 0.966 178 D HN -0.067 nan 8.370 nan 0.000 0.456 179 V N 0.289 120.119 119.914 -0.140 0.000 2.287 179 V HA -0.238 3.881 4.120 -0.002 0.000 0.248 179 V C 2.780 178.814 176.094 -0.099 0.000 1.053 179 V CA 1.440 63.728 62.300 -0.019 0.000 1.027 179 V CB -0.537 31.284 31.823 -0.004 0.000 0.646 179 V HN 0.111 nan 8.190 nan 0.000 0.447 180 V N -0.084 119.623 119.914 -0.345 0.000 2.407 180 V HA -0.241 3.878 4.120 -0.002 0.000 0.248 180 V C 2.554 178.544 176.094 -0.175 0.000 1.055 180 V CA 2.162 64.276 62.300 -0.311 0.000 1.049 180 V CB -0.611 30.918 31.823 -0.490 0.000 0.662 180 V HN 0.606 nan 8.190 nan 0.000 0.455 181 E N 0.898 120.996 120.200 -0.169 0.000 2.110 181 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 181 E C 2.025 178.544 176.600 -0.135 0.000 0.988 181 E CA 1.497 57.819 56.400 -0.130 0.000 0.804 181 E CB -0.357 29.265 29.700 -0.129 0.000 0.745 181 E HN 0.586 nan 8.360 nan 0.000 0.458 182 N N -0.310 118.271 118.700 -0.197 0.000 2.188 182 N HA -0.118 4.621 4.740 -0.002 0.000 0.184 182 N C 1.782 177.228 175.510 -0.106 0.000 1.018 182 N CA 1.469 54.327 53.050 -0.319 0.000 0.858 182 N CB -0.010 37.977 38.487 -0.834 0.000 0.989 182 N HN 0.113 nan 8.380 nan 0.000 0.426 183 V N 1.802 121.760 119.914 0.074 0.000 2.515 183 V HA -0.164 3.955 4.120 -0.002 0.000 0.250 183 V C 2.489 178.641 176.094 0.097 0.000 1.058 183 V CA 1.281 63.682 62.300 0.169 0.000 1.064 183 V CB -0.396 31.499 31.823 0.120 0.000 0.675 183 V HN 0.293 nan 8.190 nan 0.000 0.461 184 K N 0.338 120.754 120.400 0.028 0.000 2.002 184 K HA -0.179 4.139 4.320 -0.002 0.000 0.209 184 K C 2.436 179.075 176.600 0.065 0.000 1.048 184 K CA 1.494 57.807 56.287 0.044 0.000 0.930 184 K CB -0.112 32.381 32.500 -0.013 0.000 0.714 184 K HN 0.354 nan 8.250 nan 0.000 0.438 185 R N 0.387 120.890 120.500 0.005 0.000 2.105 185 R HA -0.152 4.186 4.340 -0.002 0.000 0.239 185 R C 2.396 178.706 176.300 0.016 0.000 1.135 185 R CA 1.207 57.300 56.100 -0.011 0.000 0.967 185 R CB -0.383 29.878 30.300 -0.065 0.000 0.861 185 R HN 0.170 nan 8.270 nan 0.000 0.442 186 L N -0.242 121.010 121.223 0.049 0.000 2.056 186 L HA -0.175 4.164 4.340 -0.002 0.000 0.207 186 L C 2.084 179.014 176.870 0.099 0.000 1.078 186 L CA 1.629 56.516 54.840 0.078 0.000 0.749 186 L CB -0.531 41.621 42.059 0.155 0.000 0.901 186 L HN 0.093 nan 8.230 nan 0.000 0.433 187 Y N -0.356 119.955 120.300 0.019 0.000 2.184 187 Y HA -0.192 4.357 4.550 -0.002 0.000 0.290 187 Y C 2.553 178.456 175.900 0.006 0.000 1.129 187 Y CA 1.966 60.077 58.100 0.017 0.000 1.144 187 Y CB -0.015 38.453 38.460 0.013 0.000 0.995 187 Y HN 0.296 nan 8.280 nan 0.000 0.513 188 Q N -0.917 118.900 119.800 0.030 0.000 2.204 188 Q HA -0.078 4.260 4.340 -0.002 0.000 0.198 188 Q C 1.782 177.741 176.000 -0.069 0.000 0.946 188 Q CA 1.122 56.901 55.803 -0.040 0.000 0.859 188 Q CB 0.255 29.030 28.738 0.061 0.000 0.946 188 Q HN 0.404 nan 8.270 nan 0.000 0.474 189 E N 0.081 120.256 120.200 -0.041 0.000 2.162 189 E HA 0.080 4.428 4.350 -0.002 0.000 0.193 189 E C 1.613 178.184 176.600 -0.049 0.000 0.953 189 E CA 0.737 57.111 56.400 -0.044 0.000 0.849 189 E CB 0.051 29.732 29.700 -0.031 0.000 0.810 189 E HN 0.206 nan 8.360 nan 0.000 0.470 190 A N 0.930 123.726 122.820 -0.041 0.000 2.119 190 A HA -0.066 4.253 4.320 -0.002 0.000 0.216 190 A C 0.456 178.007 177.584 -0.054 0.000 1.152 190 A CA 0.534 52.549 52.037 -0.037 0.000 0.708 190 A CB -0.341 18.649 19.000 -0.016 0.000 0.805 190 A HN 0.263 nan 8.150 nan 0.000 0.460 191 E N -1.361 118.779 120.200 -0.100 0.000 2.297 191 E HA -0.189 4.160 4.350 -0.002 0.000 0.228 191 E C -0.910 175.645 176.600 -0.075 0.000 1.213 191 E CA 0.511 56.819 56.400 -0.154 0.000 0.712 191 E CB -1.731 27.891 29.700 -0.131 0.000 1.202 191 E HN 0.645 nan 8.360 nan 0.000 0.376 192 L N -0.692 120.517 121.223 -0.023 0.000 2.309 192 L HA 0.779 5.118 4.340 -0.002 0.000 0.261 192 L C -0.163 176.773 176.870 0.110 0.000 1.021 192 L CA -1.301 53.558 54.840 0.031 0.000 0.823 192 L CB 2.079 44.154 42.059 0.026 0.000 1.366 192 L HN -0.158 nan 8.230 nan 0.000 0.423 193 V N -0.167 119.805 119.914 0.096 0.000 2.623 193 V HA 0.271 4.389 4.120 -0.002 0.000 0.304 193 V C -0.542 175.554 176.094 0.004 0.000 1.054 193 V CA -0.666 61.711 62.300 0.129 0.000 0.882 193 V CB 1.707 33.649 31.823 0.198 0.000 1.002 193 V HN 0.631 nan 8.190 nan 0.000 0.424 194 H N 3.368 122.401 119.070 -0.062 0.000 2.848 194 H HA 0.240 4.794 4.556 -0.003 0.000 0.317 194 H C 1.117 176.259 175.328 -0.310 0.000 1.046 194 H CA 0.626 56.558 56.048 -0.193 0.000 1.470 194 H CB 1.982 31.625 29.762 -0.199 0.000 1.483 194 H HN 0.834 nan 8.280 nan 0.000 0.548 195 A N 3.763 126.132 122.820 -0.751 0.000 2.019 195 A HA -0.135 4.183 4.320 -0.002 0.000 0.219 195 A C 0.735 178.010 177.584 -0.515 0.000 1.164 195 A CA 1.646 53.060 52.037 -1.038 0.000 0.644 195 A CB 0.158 18.234 19.000 -1.540 0.000 0.805 195 A HN 0.707 nan 8.150 nan 0.000 0.449 196 D N -1.568 118.832 120.400 0.000 0.000 3.250 196 D HA 0.233 4.872 4.640 -0.002 0.000 0.252 196 D C -1.197 175.092 176.300 -0.019 0.000 1.342 196 D CA -0.459 53.540 54.000 -0.001 0.000 0.807 196 D CB -0.341 40.417 40.800 -0.070 0.000 1.449 196 D HN 0.046 nan 8.370 nan 0.000 0.610 197 L N 2.286 123.431 121.223 -0.130 0.000 2.410 197 L HA 0.606 4.945 4.340 -0.002 0.000 0.273 197 L C -0.053 176.655 176.870 -0.271 0.000 1.144 197 L CA 0.674 55.253 54.840 -0.435 0.000 0.863 197 L CB 0.587 42.409 42.059 -0.396 0.000 1.140 197 L HN 0.418 nan 8.230 nan 0.000 0.463 198 S N 2.635 118.151 115.700 -0.306 0.000 2.643 198 S HA 0.345 4.813 4.470 -0.002 0.000 0.270 198 S C 0.374 174.796 174.600 -0.296 0.000 1.166 198 S CA -0.213 57.877 58.200 -0.184 0.000 0.815 198 S CB 0.842 64.038 63.200 -0.006 0.000 1.139 198 S HN 0.643 nan 8.310 nan 0.000 0.472 199 E N 0.474 120.389 120.200 -0.475 0.000 2.401 199 E HA -0.175 4.174 4.350 -0.002 0.000 0.199 199 E C 0.702 176.954 176.600 -0.581 0.000 1.023 199 E CA 1.290 57.197 56.400 -0.822 0.000 0.859 199 E CB -0.658 28.074 29.700 -1.613 0.000 0.780 199 E HN 0.799 nan 8.360 nan 0.000 0.523 200 Y N 1.952 122.082 120.300 -0.282 0.000 2.475 200 Y HA -0.004 4.545 4.550 -0.002 0.000 0.289 200 Y C 1.224 177.021 175.900 -0.173 0.000 1.121 200 Y CA 1.178 59.165 58.100 -0.189 0.000 1.257 200 Y CB 0.089 38.462 38.460 -0.145 0.000 1.026 200 Y HN 0.237 nan 8.280 nan 0.000 0.555 201 N N -0.736 117.910 118.700 -0.091 0.000 2.299 201 N HA 0.218 4.956 4.740 -0.002 0.000 0.246 201 N C -0.559 174.852 175.510 -0.166 0.000 1.254 201 N CA 0.066 53.039 53.050 -0.128 0.000 0.879 201 N CB -0.249 38.136 38.487 -0.169 0.000 1.214 201 N HN 0.151 nan 8.380 nan 0.000 0.510 205 I N 2.342 122.699 120.570 -0.354 0.000 3.818 205 I HA 0.108 4.277 4.170 -0.002 0.000 0.242 205 I C 0.589 176.415 176.117 -0.486 0.000 1.111 205 I CA 0.529 61.686 61.300 -0.239 0.000 1.576 205 I CB 0.416 38.365 38.000 -0.084 0.000 1.572 205 I HN 0.660 nan 8.210 nan 0.000 0.450 206 D N 0.750 120.846 120.400 -0.506 0.000 2.540 206 D HA 0.149 4.787 4.640 -0.002 0.000 0.229 206 D C -0.109 175.892 176.300 -0.499 0.000 1.250 206 D CA -0.164 53.561 54.000 -0.459 0.000 0.817 206 D CB 0.220 40.939 40.800 -0.135 0.000 1.060 206 D HN 0.417 nan 8.370 nan 0.000 0.508 207 K N -1.085 118.868 120.400 -0.745 0.000 2.658 207 K HA 0.467 4.786 4.320 -0.002 0.000 0.293 207 K C -0.646 175.745 176.600 -0.348 0.000 1.026 207 K CA -1.129 54.931 56.287 -0.378 0.000 0.871 207 K CB 1.508 33.810 32.500 -0.330 0.000 1.524 207 K HN -0.088 nan 8.250 nan 0.000 0.400 208 V N -0.791 119.085 119.914 -0.064 0.000 2.811 208 V HA 0.441 4.560 4.120 -0.002 0.000 0.302 208 V C -1.198 174.721 176.094 -0.293 0.000 1.063 208 V CA 0.144 62.463 62.300 0.033 0.000 1.088 208 V CB -0.258 31.669 31.823 0.174 0.000 0.982 208 V HN 0.668 nan 8.190 nan 0.000 0.485 209 Y N 3.112 123.447 120.300 0.058 0.000 2.406 209 Y HA 0.590 5.139 4.550 -0.003 0.000 0.340 209 Y C -0.186 175.864 175.900 0.250 0.000 0.975 209 Y CA -0.790 57.331 58.100 0.035 0.000 1.056 209 Y CB 2.072 40.522 38.460 -0.017 0.000 1.210 209 Y HN 0.638 nan 8.280 nan 0.000 0.448 210 F N 4.702 124.700 119.950 0.081 0.000 2.411 210 F HA 0.283 4.809 4.527 -0.001 0.000 0.355 210 F C 0.809 176.620 175.800 0.018 0.000 1.117 210 F CA -0.641 57.364 58.000 0.007 0.000 1.139 210 F CB 1.004 39.993 39.000 -0.018 0.000 1.120 210 F HN 0.532 nan 8.300 nan 0.000 0.493 211 I N -1.504 119.153 120.570 0.146 0.000 4.240 211 I HA 0.322 4.490 4.170 -0.002 0.000 0.331 211 I C -0.388 175.759 176.117 0.049 0.000 1.381 211 I CA -0.085 61.259 61.300 0.073 0.000 1.136 211 I CB 0.319 38.326 38.000 0.011 0.000 1.137 211 I HN 0.335 nan 8.210 nan 0.000 0.411 215 Q N 1.077 120.660 119.800 -0.362 0.000 2.297 215 Q HA 0.698 5.036 4.340 -0.002 0.000 0.265 215 Q C 0.244 175.595 176.000 -1.082 0.000 0.904 215 Q CA 0.214 55.579 55.803 -0.729 0.000 0.969 215 Q CB -0.020 28.378 28.738 -0.567 0.000 1.115 215 Q HN 0.432 nan 8.270 nan 0.000 0.433 216 A N 0.413 122.817 122.820 -0.693 0.000 2.342 216 A HA 0.653 4.972 4.320 -0.002 0.000 0.323 216 A C -0.563 176.814 177.584 -0.344 0.000 1.125 216 A CA -0.642 51.089 52.037 -0.510 0.000 0.785 216 A CB 1.327 20.171 19.000 -0.260 0.000 1.221 216 A HN 0.362 nan 8.150 nan 0.000 0.463 217 V N 0.303 120.064 119.914 -0.256 0.000 2.815 217 V HA 0.876 4.995 4.120 -0.002 0.000 0.314 217 V C 0.401 176.513 176.094 0.030 0.000 1.064 217 V CA -0.035 62.212 62.300 -0.088 0.000 0.952 217 V CB 1.121 32.844 31.823 -0.166 0.000 1.020 217 V HN 1.258 nan 8.190 nan 0.000 0.439 218 T N 0.785 115.403 114.554 0.107 0.000 2.766 218 T HA 0.330 4.679 4.350 -0.002 0.000 0.295 218 T C 1.046 175.816 174.700 0.117 0.000 1.024 218 T CA -0.138 62.019 62.100 0.094 0.000 1.018 218 T CB 0.514 69.438 68.868 0.093 0.000 1.002 218 T HN 0.672 nan 8.240 nan 0.000 0.532 219 L N 0.082 121.343 121.223 0.062 0.000 2.376 219 L HA 0.067 4.406 4.340 -0.002 0.000 0.219 219 L C 2.934 179.860 176.870 0.092 0.000 1.133 219 L CA 0.797 55.678 54.840 0.068 0.000 0.816 219 L CB -0.513 41.532 42.059 -0.023 0.000 0.933 219 L HN 0.677 nan 8.230 nan 0.000 0.449 220 R N -1.358 119.197 120.500 0.092 0.000 2.307 220 R HA -0.020 4.319 4.340 -0.002 0.000 0.199 220 R C 0.744 177.117 176.300 0.122 0.000 1.000 220 R CA -0.058 56.094 56.100 0.088 0.000 1.023 220 R CB -0.239 30.101 30.300 0.066 0.000 0.908 220 R HN 0.281 nan 8.270 nan 0.000 0.473 221 H N 2.119 121.247 119.070 0.096 0.000 2.886 221 H HA 0.089 4.643 4.556 -0.003 0.000 0.329 221 H C -1.937 173.438 175.328 0.078 0.000 1.044 221 H CA -1.742 54.382 56.048 0.126 0.000 1.456 221 H CB 0.801 30.655 29.762 0.153 0.000 1.464 221 H HN -0.094 nan 8.280 nan 0.000 0.573 225 E N 1.549 121.788 120.200 0.065 0.000 2.072 225 E HA -0.055 4.294 4.350 -0.002 0.000 0.191 225 E C 1.913 178.539 176.600 0.042 0.000 0.985 225 E CA 2.281 58.720 56.400 0.064 0.000 0.801 225 E CB -0.181 29.554 29.700 0.060 0.000 0.750 225 E HN 0.497 nan 8.360 nan 0.000 0.452 226 S N -0.563 115.128 115.700 -0.015 0.000 2.356 226 S HA -0.141 4.328 4.470 -0.002 0.000 0.223 226 S C 1.856 176.508 174.600 0.086 0.000 1.032 226 S CA 1.310 59.508 58.200 -0.003 0.000 1.005 226 S CB -0.605 62.536 63.200 -0.099 0.000 0.867 226 S HN 0.430 nan 8.310 nan 0.000 0.449 227 Y N 0.860 121.192 120.300 0.053 0.000 2.181 227 Y HA -0.131 4.417 4.550 -0.003 0.000 0.288 227 Y C 2.460 178.378 175.900 0.030 0.000 1.146 227 Y CA 0.443 58.559 58.100 0.027 0.000 1.164 227 Y CB -0.270 38.175 38.460 -0.024 0.000 0.982 227 Y HN 0.193 nan 8.280 nan 0.000 0.515 228 L N 0.919 122.251 121.223 0.183 0.000 2.012 228 L HA -0.246 4.093 4.340 -0.002 0.000 0.210 228 L C 1.948 178.853 176.870 0.057 0.000 1.073 228 L CA 1.913 56.799 54.840 0.076 0.000 0.748 228 L CB -0.561 41.484 42.059 -0.023 0.000 0.891 228 L HN 0.197 nan 8.230 nan 0.000 0.431 229 E N -0.850 119.410 120.200 0.100 0.000 2.150 229 E HA -0.235 4.114 4.350 -0.002 0.000 0.193 229 E C 2.265 179.024 176.600 0.264 0.000 0.985 229 E CA 0.861 57.379 56.400 0.197 0.000 0.814 229 E CB -0.295 29.596 29.700 0.320 0.000 0.752 229 E HN 0.486 nan 8.360 nan 0.000 0.466 230 R N 1.097 121.716 120.500 0.197 0.000 2.096 230 R HA -0.158 4.181 4.340 -0.002 0.000 0.235 230 R C 1.446 177.832 176.300 0.144 0.000 1.127 230 R CA 1.614 57.818 56.100 0.173 0.000 0.968 230 R CB 0.055 30.457 30.300 0.170 0.000 0.861 230 R HN 0.085 nan 8.270 nan 0.000 0.440 231 D N -0.145 120.323 120.400 0.113 0.000 2.117 231 D HA -0.129 4.510 4.640 -0.002 0.000 0.197 231 D C 1.913 178.262 176.300 0.081 0.000 0.987 231 D CA 1.042 55.078 54.000 0.059 0.000 0.829 231 D CB -0.175 40.639 40.800 0.024 0.000 0.961 231 D HN 0.074 nan 8.370 nan 0.000 0.460 232 V N 1.018 120.986 119.914 0.090 0.000 2.407 232 V HA -0.210 3.909 4.120 -0.002 0.000 0.248 232 V C 2.503 178.731 176.094 0.224 0.000 1.055 232 V CA 1.469 63.821 62.300 0.087 0.000 1.049 232 V CB -0.276 31.496 31.823 -0.086 0.000 0.662 232 V HN 0.142 nan 8.190 nan 0.000 0.455 233 R N -0.002 120.675 120.500 0.295 0.000 2.066 233 R HA -0.117 4.222 4.340 -0.002 0.000 0.232 233 R C 2.269 178.695 176.300 0.209 0.000 1.131 233 R CA 1.564 57.834 56.100 0.283 0.000 0.955 233 R CB -0.461 29.970 30.300 0.218 0.000 0.851 233 R HN 0.515 nan 8.270 nan 0.000 0.432 234 N N 0.827 119.628 118.700 0.169 0.000 2.094 234 N HA -0.173 4.565 4.740 -0.002 0.000 0.191 234 N C 1.642 177.282 175.510 0.217 0.000 1.023 234 N CA 1.218 54.357 53.050 0.149 0.000 0.857 234 N CB -0.198 38.340 38.487 0.085 0.000 1.013 234 N HN 0.124 nan 8.380 nan 0.000 0.426 235 I N 0.685 121.405 120.570 0.250 0.000 2.333 235 I HA -0.043 4.125 4.170 -0.002 0.000 0.246 235 I C 2.139 178.612 176.117 0.593 0.000 1.106 235 I CA 0.455 62.000 61.300 0.408 0.000 1.411 235 I CB -0.810 37.373 38.000 0.305 0.000 1.082 235 I HN 0.046 nan 8.210 nan 0.000 0.420 236 I N 0.116 120.951 120.570 0.442 0.000 2.233 236 I HA -0.250 3.918 4.170 -0.002 0.000 0.243 236 I C 2.717 178.994 176.117 0.266 0.000 1.093 236 I CA 0.863 62.394 61.300 0.384 0.000 1.380 236 I CB -0.319 37.858 38.000 0.295 0.000 1.067 236 I HN 0.115 nan 8.210 nan 0.000 0.413 237 R N 0.542 121.173 120.500 0.219 0.000 2.133 237 R HA -0.296 4.042 4.340 -0.002 0.000 0.245 237 R C 2.368 178.751 176.300 0.139 0.000 1.137 237 R CA 2.530 58.718 56.100 0.147 0.000 0.947 237 R CB -0.534 29.850 30.300 0.139 0.000 0.865 237 R HN 0.349 nan 8.270 nan 0.000 0.437 238 F N -0.369 119.613 119.950 0.055 0.000 2.163 238 F HA -0.058 4.467 4.527 -0.003 0.000 0.297 238 F C 1.517 177.278 175.800 -0.066 0.000 1.094 238 F CA 1.226 59.194 58.000 -0.054 0.000 1.290 238 F CB -0.225 38.692 39.000 -0.137 0.000 1.017 238 F HN -0.030 nan 8.300 nan 0.000 0.483 239 F N 0.672 120.727 119.950 0.174 0.000 2.456 239 F HA -0.069 4.457 4.527 -0.002 0.000 0.298 239 F C 2.858 178.594 175.800 -0.107 0.000 1.104 239 F CA 1.085 59.123 58.000 0.062 0.000 1.435 239 F CB -0.895 38.245 39.000 0.235 0.000 1.078 239 F HN 0.134 nan 8.300 nan 0.000 0.546 240 S N 0.062 115.772 115.700 0.017 0.000 2.383 240 S HA -0.219 4.249 4.470 -0.002 0.000 0.227 240 S C 1.941 176.424 174.600 -0.194 0.000 1.026 240 S CA 0.947 59.102 58.200 -0.074 0.000 0.981 240 S CB -0.548 62.625 63.200 -0.045 0.000 0.818 240 S HN 0.330 nan 8.310 nan 0.000 0.472 241 K N -0.141 120.042 120.400 -0.363 0.000 2.366 241 K HA -0.100 4.218 4.320 -0.002 0.000 0.202 241 K C 0.188 176.237 176.600 -0.918 0.000 1.045 241 K CA 1.416 57.291 56.287 -0.687 0.000 0.934 241 K CB -0.230 31.671 32.500 -0.999 0.000 0.746 241 K HN 0.630 nan 8.250 nan 0.000 0.470 242 Y N -1.517 118.651 120.300 -0.221 0.000 2.707 242 Y HA 0.252 4.802 4.550 -0.001 0.000 0.249 242 Y C 1.049 176.891 175.900 -0.096 0.000 1.166 242 Y CA -0.120 57.878 58.100 -0.169 0.000 1.184 242 Y CB 1.279 39.611 38.460 -0.213 0.000 1.240 242 Y HN 0.090 nan 8.280 nan 0.000 0.547 243 G N -0.244 108.539 108.800 -0.028 0.000 2.175 243 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.244 243 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.244 243 G C -0.043 174.830 174.900 -0.044 0.000 0.982 243 G CA 0.012 45.091 45.100 -0.036 0.000 0.641 243 G HN 0.088 nan 8.290 nan 0.000 0.527 244 V N 2.384 122.274 119.914 -0.040 0.000 2.585 244 V HA 0.375 4.493 4.120 -0.002 0.000 0.296 244 V C 0.305 176.288 176.094 -0.185 0.000 1.035 244 V CA 0.210 62.425 62.300 -0.142 0.000 1.084 244 V CB 1.253 32.941 31.823 -0.226 0.000 0.953 244 V HN 0.268 nan 8.190 nan 0.000 0.483 245 K N 4.227 124.508 120.400 -0.199 0.000 2.323 245 K HA 0.864 5.183 4.320 -0.002 0.000 0.259 245 K C -0.443 176.039 176.600 -0.197 0.000 0.947 245 K CA -0.295 55.900 56.287 -0.153 0.000 0.819 245 K CB 2.305 34.752 32.500 -0.090 0.000 1.109 245 K HN 0.770 nan 8.250 nan 0.000 0.429 246 A N 1.811 124.536 122.820 -0.158 0.000 2.606 246 A HA 0.444 4.762 4.320 -0.002 0.000 0.293 246 A C -1.689 175.906 177.584 0.019 0.000 1.082 246 A CA -0.782 51.193 52.037 -0.102 0.000 0.685 246 A CB 1.501 20.366 19.000 -0.225 0.000 1.284 246 A HN 0.669 nan 8.150 nan 0.000 0.408 247 D N 0.144 120.581 120.400 0.062 0.000 2.233 247 D HA 0.475 5.114 4.640 -0.002 0.000 0.240 247 D C 0.855 177.243 176.300 0.146 0.000 1.074 247 D CA -0.440 53.621 54.000 0.101 0.000 0.838 247 D CB 0.433 41.277 40.800 0.074 0.000 1.124 247 D HN 0.376 nan 8.370 nan 0.000 0.475 248 F N 3.247 123.227 119.950 0.050 0.000 2.039 248 F HA -0.303 4.224 4.527 0.000 0.000 0.296 248 F C 1.927 177.748 175.800 0.035 0.000 1.119 248 F CA 1.818 59.848 58.000 0.049 0.000 1.211 248 F CB 0.183 39.205 39.000 0.037 0.000 0.956 248 F HN 0.504 nan 8.300 nan 0.000 0.496 249 E N 0.228 120.528 120.200 0.166 0.000 2.204 249 E HA -0.119 4.229 4.350 -0.002 0.000 0.194 249 E C 0.911 177.481 176.600 -0.050 0.000 0.989 249 E CA 0.712 57.132 56.400 0.034 0.000 0.824 249 E CB -0.390 29.405 29.700 0.158 0.000 0.756 249 E HN 0.596 nan 8.360 nan 0.000 0.477 253 K N 0.532 120.840 120.400 -0.154 0.000 2.032 253 K HA -0.233 4.085 4.320 -0.002 0.000 0.209 253 K C 1.835 178.392 176.600 -0.072 0.000 1.048 253 K CA 2.151 58.386 56.287 -0.088 0.000 0.927 253 K CB -0.095 32.375 32.500 -0.050 0.000 0.712 253 K HN 0.322 nan 8.250 nan 0.000 0.441 254 E N 0.495 120.651 120.200 -0.073 0.000 2.058 254 E HA -0.146 4.203 4.350 -0.002 0.000 0.194 254 E C 1.871 178.434 176.600 -0.062 0.000 0.997 254 E CA 1.537 57.903 56.400 -0.057 0.000 0.801 254 E CB -0.445 29.221 29.700 -0.057 0.000 0.746 254 E HN 0.207 nan 8.360 nan 0.000 0.450 255 V N 0.314 120.166 119.914 -0.104 0.000 2.358 255 V HA -0.197 3.921 4.120 -0.002 0.000 0.246 255 V C 2.252 178.299 176.094 -0.078 0.000 1.047 255 V CA 2.132 64.366 62.300 -0.110 0.000 1.035 255 V CB -0.288 31.410 31.823 -0.208 0.000 0.658 255 V HN 0.205 nan 8.190 nan 0.000 0.452 256 K N -0.908 119.417 120.400 -0.125 0.000 2.284 256 K HA 0.319 4.638 4.320 -0.002 0.000 0.198 256 K C 1.090 177.734 176.600 0.074 0.000 1.048 256 K CA 0.597 56.850 56.287 -0.057 0.000 0.987 256 K CB 0.212 32.624 32.500 -0.148 0.000 0.800 256 K HN 0.536 nan 8.250 nan 0.000 0.486 257 G N 0.000 108.813 108.800 0.022 0.000 5.446 257 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 257 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 257 G CA 0.000 45.118 45.100 0.031 0.000 0.502 257 G HN 0.000 nan 8.290 nan 0.000 0.925