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 3iip_1_D DATA FIRST_RESID 1 DATA SEQUENCE ALAKRIDAAL IVKDGRVVEG SNFENLRDSG DPVELGKFYS EIGIDELSFW DATA SEQUENCE DITAXXXKRK TMLELVEKVA EQIDIPFTVG GGIHDFETAS ELILRGADKV DATA SEQUENCE EINTAAVENP SLITQIAQTF GSQAVVVYIA AKRVDGEFMV FTYSGTKNTG DATA SEQUENCE ILLRDWVVEV EKRGAGEIVL GSIDRLGTKS GYDTEMIRFV RPLTTLPIIA DATA SEQUENCE HRGAGKMEHF LEAFLAGADA AKADSVFHFR EIDVRELKEY LKKHGVNVRL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.558 177.584 -0.044 0.000 1.274 1 A CA 0.000 52.013 52.037 -0.039 0.000 0.836 1 A CB 0.000 18.972 19.000 -0.047 0.000 0.831 2 L N 1.437 122.632 121.223 -0.047 0.000 2.455 2 L HA 0.446 4.786 4.340 0.001 0.000 0.272 2 L C 1.079 177.902 176.870 -0.078 0.000 1.174 2 L CA 0.954 55.762 54.840 -0.053 0.000 0.869 2 L CB 0.942 42.974 42.059 -0.046 0.000 1.130 2 L HN 1.009 nan 8.230 nan 0.000 0.474 3 A N 4.828 127.602 122.820 -0.077 0.000 2.401 3 A HA 0.374 4.695 4.320 0.001 0.000 0.259 3 A C -0.152 177.348 177.584 -0.140 0.000 1.103 3 A CA -0.641 51.333 52.037 -0.105 0.000 0.789 3 A CB 0.157 19.109 19.000 -0.080 0.000 1.035 3 A HN 0.493 nan 8.150 nan 0.000 0.491 4 K N 2.246 122.498 120.400 -0.246 0.000 2.322 4 K HA 0.283 4.604 4.320 0.001 0.000 0.283 4 K C -0.059 176.412 176.600 -0.214 0.000 1.042 4 K CA 0.215 56.257 56.287 -0.410 0.000 0.958 4 K CB 0.884 32.793 32.500 -0.985 0.000 0.984 4 K HN 0.718 nan 8.250 nan 0.000 0.473 5 R N 2.059 122.547 120.500 -0.020 0.000 2.604 5 R HA 0.498 4.838 4.340 0.001 0.000 0.287 5 R C -0.080 176.362 176.300 0.236 0.000 0.970 5 R CA -0.894 55.253 56.100 0.079 0.000 0.946 5 R CB 1.170 31.507 30.300 0.063 0.000 1.127 5 R HN 0.354 nan 8.270 nan 0.000 0.473 6 I N 2.598 123.266 120.570 0.163 0.000 2.354 6 I HA 0.238 4.409 4.170 0.001 0.000 0.286 6 I C -0.644 175.531 176.117 0.097 0.000 1.007 6 I CA -0.731 60.690 61.300 0.202 0.000 1.167 6 I CB 1.101 39.155 38.000 0.089 0.000 1.320 6 I HN 0.453 nan 8.210 nan 0.000 0.458 7 D N 5.013 125.502 120.400 0.148 0.000 2.177 7 D HA 0.572 5.213 4.640 0.001 0.000 0.247 7 D C 0.120 176.484 176.300 0.106 0.000 1.063 7 D CA -0.110 53.934 54.000 0.073 0.000 0.867 7 D CB 2.052 42.891 40.800 0.065 0.000 1.168 7 D HN 0.611 nan 8.370 nan 0.000 0.445 8 A N 1.370 124.164 122.820 -0.043 0.000 2.260 8 A HA 0.687 5.008 4.320 0.001 0.000 0.314 8 A C -0.220 177.340 177.584 -0.040 0.000 1.257 8 A CA -0.690 51.319 52.037 -0.047 0.000 0.871 8 A CB 0.758 19.455 19.000 -0.506 0.000 1.166 8 A HN 0.557 nan 8.150 nan 0.000 0.522 9 A N 2.642 125.481 122.820 0.033 0.000 2.301 9 A HA 0.661 4.982 4.320 0.001 0.000 0.298 9 A C -0.739 176.942 177.584 0.163 0.000 1.185 9 A CA -0.287 51.762 52.037 0.019 0.000 0.830 9 A CB 0.061 19.051 19.000 -0.017 0.000 1.112 9 A HN 0.723 nan 8.150 nan 0.000 0.508 10 L N 3.154 124.397 121.223 0.034 0.000 2.341 10 L HA 0.485 4.826 4.340 0.001 0.000 0.278 10 L C -0.144 176.841 176.870 0.191 0.000 1.005 10 L CA 0.051 54.949 54.840 0.097 0.000 0.818 10 L CB 1.496 43.552 42.059 -0.005 0.000 1.259 10 L HN 0.586 nan 8.230 nan 0.000 0.418 11 I N 3.994 124.694 120.570 0.216 0.000 2.342 11 I HA 0.498 4.669 4.170 0.001 0.000 0.291 11 I C -0.108 176.137 176.117 0.213 0.000 1.010 11 I CA -0.733 60.727 61.300 0.268 0.000 1.308 11 I CB 1.352 39.507 38.000 0.260 0.000 1.400 11 I HN 0.429 nan 8.210 nan 0.000 0.488 12 V N 3.420 123.460 119.914 0.210 0.000 3.001 12 V HA 0.707 4.827 4.120 0.001 0.000 0.314 12 V C -0.727 175.423 176.094 0.092 0.000 1.099 12 V CA -0.793 61.597 62.300 0.150 0.000 0.989 12 V CB 2.127 34.055 31.823 0.175 0.000 1.040 12 V HN 0.815 nan 8.190 nan 0.000 0.434 13 K N 1.608 122.048 120.400 0.067 0.000 2.589 13 K HA 0.323 4.644 4.320 0.001 0.000 0.253 13 K C -1.107 175.510 176.600 0.029 0.000 0.974 13 K CA -0.151 56.160 56.287 0.040 0.000 0.835 13 K CB 1.439 33.970 32.500 0.053 0.000 1.272 13 K HN 0.986 nan 8.250 nan 0.000 0.444 14 D N 2.868 123.274 120.400 0.011 0.000 2.911 14 D HA -0.200 4.441 4.640 0.001 0.000 0.227 14 D C 0.599 176.902 176.300 0.005 0.000 1.164 14 D CA 1.788 55.791 54.000 0.006 0.000 0.782 14 D CB -1.253 39.553 40.800 0.011 0.000 1.094 14 D HN 1.129 nan 8.370 nan 0.000 0.425 15 G N -0.673 108.130 108.800 0.004 0.000 2.148 15 G HA2 -0.351 3.610 3.960 0.001 0.000 0.254 15 G HA3 -0.351 3.610 3.960 0.001 0.000 0.254 15 G C 0.201 175.111 174.900 0.017 0.000 0.981 15 G CA 0.398 45.497 45.100 -0.002 0.000 0.670 15 G HN 0.400 nan 8.290 nan 0.000 0.528 16 R N -0.302 120.218 120.500 0.034 0.000 2.604 16 R HA 0.572 4.912 4.340 0.001 0.000 0.287 16 R C 0.169 176.511 176.300 0.070 0.000 0.970 16 R CA -0.929 55.199 56.100 0.046 0.000 0.946 16 R CB 1.450 31.777 30.300 0.044 0.000 1.127 16 R HN 0.167 nan 8.270 nan 0.000 0.473 17 V N 2.878 122.833 119.914 0.069 0.000 2.403 17 V HA 0.002 4.123 4.120 0.001 0.000 0.265 17 V C 0.726 176.870 176.094 0.083 0.000 1.034 17 V CA -0.396 61.945 62.300 0.068 0.000 1.036 17 V CB 0.638 32.471 31.823 0.017 0.000 1.032 17 V HN 0.391 nan 8.190 nan 0.000 0.478 18 V N 6.831 126.808 119.914 0.104 0.000 2.442 18 V HA 0.022 4.142 4.120 0.001 0.000 0.272 18 V C 1.155 177.343 176.094 0.158 0.000 0.989 18 V CA 0.840 63.214 62.300 0.123 0.000 1.123 18 V CB -1.260 30.644 31.823 0.136 0.000 1.008 18 V HN 1.138 nan 8.190 nan 0.000 0.469 19 E N 2.128 122.428 120.200 0.167 0.000 4.342 19 E HA -0.170 4.181 4.350 0.001 0.000 0.384 19 E C 0.937 177.726 176.600 0.314 0.000 0.603 19 E CA 0.326 56.877 56.400 0.252 0.000 1.479 19 E CB -1.413 28.510 29.700 0.370 0.000 1.846 19 E HN 1.356 nan 8.360 nan 0.000 0.361 20 G N 0.586 109.499 108.800 0.188 0.000 2.645 20 G HA2 -0.217 3.744 3.960 0.001 0.000 0.246 20 G HA3 -0.217 3.744 3.960 0.001 0.000 0.246 20 G C -0.076 174.934 174.900 0.183 0.000 1.322 20 G CA 0.688 45.889 45.100 0.169 0.000 0.898 20 G HN 1.122 nan 8.290 nan 0.000 0.573 21 S N -1.643 114.184 115.700 0.212 0.000 2.625 21 S HA 0.651 5.121 4.470 0.001 0.000 0.271 21 S C -0.150 174.569 174.600 0.198 0.000 1.161 21 S CA -0.078 58.256 58.200 0.224 0.000 0.820 21 S CB 1.902 65.275 63.200 0.288 0.000 1.137 21 S HN 0.901 nan 8.310 nan 0.000 0.470 22 N N 0.229 118.961 118.700 0.053 0.000 2.378 22 N HA 0.312 5.053 4.740 0.001 0.000 0.243 22 N C -1.456 173.874 175.510 -0.301 0.000 1.137 22 N CA -0.130 52.867 53.050 -0.089 0.000 0.862 22 N CB -0.563 37.869 38.487 -0.092 0.000 1.116 22 N HN 0.525 nan 8.380 nan 0.000 0.499 23 F N 1.165 121.115 119.950 0.000 0.000 2.384 23 F HA 0.175 4.702 4.527 0.001 0.000 0.359 23 F C 1.711 177.421 175.800 -0.151 0.000 1.143 23 F CA -0.784 57.136 58.000 -0.134 0.000 1.216 23 F CB 0.520 39.330 39.000 -0.317 0.000 1.512 23 F HN 0.170 nan 8.300 nan 0.000 0.573 24 E N 1.050 121.251 120.200 0.002 0.000 2.371 24 E HA -0.142 4.209 4.350 0.001 0.000 0.194 24 E C 1.264 177.842 176.600 -0.037 0.000 1.012 24 E CA 0.582 56.974 56.400 -0.014 0.000 0.860 24 E CB -0.262 29.430 29.700 -0.013 0.000 0.811 24 E HN 0.573 nan 8.360 nan 0.000 0.502 25 N N 1.946 120.614 118.700 -0.054 0.000 2.417 25 N HA -0.153 4.588 4.740 0.001 0.000 0.187 25 N C 0.714 176.140 175.510 -0.140 0.000 1.027 25 N CA 0.641 53.636 53.050 -0.092 0.000 0.891 25 N CB -0.420 37.997 38.487 -0.117 0.000 0.956 25 N HN 0.262 nan 8.380 nan 0.000 0.442 26 L N 0.745 121.871 121.223 -0.162 0.000 2.375 26 L HA 0.238 4.578 4.340 0.001 0.000 0.271 26 L C 1.914 178.734 176.870 -0.082 0.000 1.107 26 L CA -0.643 54.099 54.840 -0.163 0.000 0.806 26 L CB 1.049 42.998 42.059 -0.184 0.000 1.146 26 L HN -0.093 nan 8.230 nan 0.000 0.447 27 R N 0.501 120.961 120.500 -0.067 0.000 2.080 27 R HA -0.124 4.216 4.340 0.001 0.000 0.236 27 R C -0.036 176.247 176.300 -0.028 0.000 1.137 27 R CA 1.342 57.418 56.100 -0.040 0.000 0.943 27 R CB 0.009 30.290 30.300 -0.032 0.000 0.846 27 R HN 0.550 nan 8.270 nan 0.000 0.431 28 D N -1.119 119.264 120.400 -0.029 0.000 2.473 28 D HA 0.051 4.692 4.640 0.001 0.000 0.253 28 D C 0.242 176.536 176.300 -0.009 0.000 1.233 28 D CA -0.267 53.726 54.000 -0.013 0.000 0.908 28 D CB 1.516 42.312 40.800 -0.006 0.000 1.170 28 D HN 0.014 nan 8.370 nan 0.000 0.558 29 S N 1.637 117.340 115.700 0.005 0.000 2.507 29 S HA 0.026 4.496 4.470 0.001 0.000 0.235 29 S C 1.622 176.250 174.600 0.046 0.000 0.988 29 S CA 0.665 58.883 58.200 0.030 0.000 0.944 29 S CB 0.060 63.295 63.200 0.057 0.000 0.762 29 S HN 0.413 nan 8.310 nan 0.000 0.526 30 G N 0.547 109.370 108.800 0.037 0.000 3.189 30 G HA2 0.157 4.118 3.960 0.001 0.000 0.225 30 G HA3 0.157 4.118 3.960 0.001 0.000 0.225 30 G C -0.212 174.708 174.900 0.033 0.000 1.159 30 G CA -0.170 44.956 45.100 0.042 0.000 0.763 30 G HN 0.511 nan 8.290 nan 0.000 0.549 31 D N 0.928 121.341 120.400 0.021 0.000 2.365 31 D HA 0.265 4.906 4.640 0.001 0.000 0.237 31 D C -1.089 175.234 176.300 0.038 0.000 1.190 31 D CA -2.495 51.516 54.000 0.019 0.000 0.867 31 D CB 2.046 42.846 40.800 0.001 0.000 1.050 31 D HN -0.009 nan 8.370 nan 0.000 0.491 32 P HA -0.142 nan 4.420 nan 0.000 0.218 32 P C 1.517 178.918 177.300 0.168 0.000 1.149 32 P CA 0.412 63.612 63.100 0.167 0.000 0.817 32 P CB 0.348 32.184 31.700 0.227 0.000 0.785 33 V N 0.467 120.412 119.914 0.051 0.000 2.358 33 V HA -0.192 3.928 4.120 0.001 0.000 0.246 33 V C 2.648 178.753 176.094 0.019 0.000 1.047 33 V CA 1.856 64.157 62.300 0.001 0.000 1.035 33 V CB -1.073 30.714 31.823 -0.060 0.000 0.658 33 V HN 0.175 nan 8.190 nan 0.000 0.452 34 E N -0.238 119.967 120.200 0.008 0.000 2.072 34 E HA -0.209 4.141 4.350 0.001 0.000 0.190 34 E C 2.205 178.804 176.600 -0.002 0.000 0.982 34 E CA 1.061 57.458 56.400 -0.004 0.000 0.803 34 E CB -0.042 29.642 29.700 -0.026 0.000 0.755 34 E HN 0.406 nan 8.360 nan 0.000 0.453 35 L N 0.802 122.018 121.223 -0.012 0.000 1.989 35 L HA -0.097 4.244 4.340 0.001 0.000 0.211 35 L C 2.279 179.139 176.870 -0.018 0.000 1.071 35 L CA 2.534 57.328 54.840 -0.077 0.000 0.749 35 L CB -1.122 40.907 42.059 -0.050 0.000 0.890 35 L HN 0.209 nan 8.230 nan 0.000 0.431 36 G N -0.832 108.048 108.800 0.135 0.000 2.476 36 G HA2 -0.427 3.534 3.960 0.001 0.000 0.218 36 G HA3 -0.427 3.534 3.960 0.001 0.000 0.218 36 G C 1.722 176.690 174.900 0.112 0.000 1.164 36 G CA 1.203 46.426 45.100 0.204 0.000 0.768 36 G HN 0.485 nan 8.290 nan 0.000 0.560 37 K N -0.574 119.865 120.400 0.065 0.000 2.057 37 K HA -0.013 4.308 4.320 0.001 0.000 0.206 37 K C 2.128 178.743 176.600 0.026 0.000 1.050 37 K CA 1.036 57.343 56.287 0.033 0.000 0.935 37 K CB -0.399 32.113 32.500 0.020 0.000 0.715 37 K HN 0.215 nan 8.250 nan 0.000 0.439 38 F N 0.644 120.498 119.950 -0.160 0.000 2.069 38 F HA -0.227 4.301 4.527 0.001 0.000 0.298 38 F C 1.576 177.244 175.800 -0.220 0.000 1.113 38 F CA 1.553 59.405 58.000 -0.247 0.000 1.214 38 F CB -0.687 38.064 39.000 -0.415 0.000 0.978 38 F HN 0.045 nan 8.300 nan 0.000 0.474 39 Y N 0.970 121.036 120.300 -0.389 0.000 2.193 39 Y HA -0.253 4.297 4.550 0.001 0.000 0.285 39 Y C 3.091 178.765 175.900 -0.376 0.000 1.166 39 Y CA 1.512 59.321 58.100 -0.484 0.000 1.181 39 Y CB -1.537 36.775 38.460 -0.246 0.000 0.976 39 Y HN 0.299 nan 8.280 nan 0.000 0.520 40 S N -0.660 115.002 115.700 -0.063 0.000 2.474 40 S HA -0.140 4.331 4.470 0.001 0.000 0.235 40 S C 1.551 176.081 174.600 -0.116 0.000 0.997 40 S CA 1.240 59.398 58.200 -0.069 0.000 0.949 40 S CB -0.309 62.882 63.200 -0.015 0.000 0.766 40 S HN 0.601 nan 8.310 nan 0.000 0.517 41 E N 0.884 120.974 120.200 -0.183 0.000 2.250 41 E HA 0.164 4.515 4.350 0.001 0.000 0.192 41 E C 1.883 178.348 176.600 -0.224 0.000 0.986 41 E CA 0.928 57.227 56.400 -0.169 0.000 0.849 41 E CB -0.084 29.542 29.700 -0.124 0.000 0.797 41 E HN 0.885 nan 8.360 nan 0.000 0.482 42 I N -4.040 116.311 120.570 -0.364 0.000 3.860 42 I HA 0.401 4.571 4.170 0.001 0.000 0.319 42 I C 1.147 177.124 176.117 -0.232 0.000 1.279 42 I CA 0.526 61.625 61.300 -0.335 0.000 1.220 42 I CB 0.882 38.547 38.000 -0.558 0.000 1.027 42 I HN 0.062 nan 8.210 nan 0.000 0.428 43 G N 1.577 110.251 108.800 -0.210 0.000 2.276 43 G HA2 -0.012 3.949 3.960 0.001 0.000 0.177 43 G HA3 -0.012 3.949 3.960 0.001 0.000 0.177 43 G C -0.111 174.685 174.900 -0.173 0.000 1.017 43 G CA -0.552 44.452 45.100 -0.160 0.000 0.750 43 G HN 0.139 nan 8.290 nan 0.000 0.506 44 I N 1.799 122.243 120.570 -0.209 0.000 2.692 44 I HA 0.186 4.356 4.170 0.001 0.000 0.284 44 I C 0.801 176.849 176.117 -0.114 0.000 1.159 44 I CA 0.189 61.357 61.300 -0.219 0.000 1.423 44 I CB 0.902 38.732 38.000 -0.283 0.000 1.380 44 I HN 0.089 nan 8.210 nan 0.000 0.580 45 D N 4.091 124.446 120.400 -0.075 0.000 2.277 45 D HA 0.071 4.711 4.640 0.001 0.000 0.209 45 D C 0.160 176.459 176.300 -0.001 0.000 0.970 45 D CA 0.808 54.789 54.000 -0.031 0.000 0.874 45 D CB 0.827 41.619 40.800 -0.014 0.000 0.982 45 D HN 0.594 nan 8.370 nan 0.000 0.504 46 E N 0.170 120.372 120.200 0.002 0.000 2.390 46 E HA 0.517 4.867 4.350 0.001 0.000 0.277 46 E C -0.822 175.791 176.600 0.022 0.000 0.939 46 E CA -0.578 55.846 56.400 0.040 0.000 0.769 46 E CB 2.660 32.388 29.700 0.046 0.000 1.251 46 E HN -0.104 nan 8.360 nan 0.000 0.450 47 L N 0.948 122.216 121.223 0.074 0.000 2.319 47 L HA 0.623 4.964 4.340 0.001 0.000 0.267 47 L C -0.233 176.633 176.870 -0.008 0.000 1.011 47 L CA -0.809 54.020 54.840 -0.019 0.000 0.818 47 L CB 2.003 44.045 42.059 -0.029 0.000 1.316 47 L HN 0.536 nan 8.230 nan 0.000 0.432 48 S N 0.941 116.519 115.700 -0.203 0.000 2.548 48 S HA 0.739 5.209 4.470 0.001 0.000 0.276 48 S C -1.381 173.064 174.600 -0.258 0.000 1.129 48 S CA -0.502 57.658 58.200 -0.067 0.000 0.931 48 S CB 1.010 64.215 63.200 0.009 0.000 1.068 48 S HN 0.324 nan 8.310 nan 0.000 0.480 49 F N 3.100 123.189 119.950 0.232 0.000 2.529 49 F HA 0.566 5.094 4.527 0.001 0.000 0.320 49 F C -0.425 175.540 175.800 0.275 0.000 1.118 49 F CA -0.684 57.449 58.000 0.222 0.000 0.915 49 F CB 1.553 40.658 39.000 0.176 0.000 1.161 49 F HN 0.662 nan 8.300 nan 0.000 0.445 50 W N 5.929 127.351 121.300 0.203 0.000 2.475 50 W HA 0.256 4.917 4.660 0.001 0.000 0.320 50 W C -1.546 175.040 176.519 0.112 0.000 1.022 50 W CA -0.612 56.803 57.345 0.116 0.000 1.240 50 W CB 1.452 30.942 29.460 0.050 0.000 1.328 50 W HN 0.520 nan 8.180 nan 0.000 0.439 51 D N 6.054 126.274 120.400 -0.300 0.000 2.198 51 D HA 0.211 4.852 4.640 0.001 0.000 0.245 51 D C 0.421 176.507 176.300 -0.358 0.000 1.079 51 D CA -0.278 53.588 54.000 -0.224 0.000 0.854 51 D CB 1.405 42.099 40.800 -0.178 0.000 1.148 51 D HN 0.579 nan 8.370 nan 0.000 0.456 52 I N 0.331 120.827 120.570 -0.124 0.000 3.658 52 I HA 0.215 4.385 4.170 0.001 0.000 0.328 52 I C 0.043 176.149 176.117 -0.017 0.000 1.567 52 I CA -0.626 60.639 61.300 -0.057 0.000 1.078 52 I CB 0.669 38.712 38.000 0.071 0.000 1.267 52 I HN -0.018 nan 8.210 nan 0.000 0.495 53 T N 2.966 117.498 114.554 -0.037 0.000 2.946 53 T HA 0.359 4.709 4.350 0.001 0.000 0.311 53 T C 1.113 175.806 174.700 -0.013 0.000 1.063 53 T CA 0.500 62.589 62.100 -0.019 0.000 1.139 53 T CB 0.776 69.626 68.868 -0.029 0.000 0.994 53 T HN 0.568 nan 8.240 nan 0.000 0.547 59 R N 1.823 122.302 120.500 -0.034 0.000 2.081 59 R HA -0.111 4.230 4.340 0.001 0.000 0.235 59 R C 2.252 178.529 176.300 -0.038 0.000 1.131 59 R CA 2.223 58.300 56.100 -0.038 0.000 0.960 59 R CB -0.096 30.188 30.300 -0.026 0.000 0.856 59 R HN 0.150 nan 8.270 nan 0.000 0.436 60 K N -0.228 120.155 120.400 -0.030 0.000 2.148 60 K HA -0.058 4.263 4.320 0.001 0.000 0.204 60 K C 1.617 178.195 176.600 -0.036 0.000 1.050 60 K CA 1.803 58.072 56.287 -0.029 0.000 0.942 60 K CB 0.052 32.540 32.500 -0.021 0.000 0.724 60 K HN -0.031 nan 8.250 nan 0.000 0.446 61 T N 1.046 115.577 114.554 -0.038 0.000 2.812 61 T HA -0.034 4.317 4.350 0.001 0.000 0.264 61 T C 1.772 176.437 174.700 -0.059 0.000 1.042 61 T CA 1.448 63.522 62.100 -0.043 0.000 1.140 61 T CB -0.097 68.749 68.868 -0.037 0.000 0.870 61 T HN 0.210 nan 8.240 nan 0.000 0.445 62 M N 0.476 120.037 119.600 -0.065 0.000 2.117 62 M HA 0.020 4.500 4.480 0.001 0.000 0.262 62 M C 2.185 178.442 176.300 -0.072 0.000 1.065 62 M CA 1.470 56.723 55.300 -0.078 0.000 1.114 62 M CB -0.520 32.027 32.600 -0.088 0.000 1.361 62 M HN 0.197 nan 8.290 nan 0.000 0.408 63 L N 0.153 121.340 121.223 -0.060 0.000 2.083 63 L HA -0.188 4.153 4.340 0.001 0.000 0.209 63 L C 3.041 179.880 176.870 -0.052 0.000 1.083 63 L CA 1.730 56.540 54.840 -0.051 0.000 0.752 63 L CB -1.090 40.944 42.059 -0.042 0.000 0.899 63 L HN 0.415 nan 8.230 nan 0.000 0.433 64 E N 0.279 120.445 120.200 -0.056 0.000 2.107 64 E HA -0.217 4.134 4.350 0.001 0.000 0.191 64 E C 1.972 178.518 176.600 -0.090 0.000 0.982 64 E CA 1.277 57.640 56.400 -0.061 0.000 0.809 64 E CB -0.773 28.896 29.700 -0.052 0.000 0.756 64 E HN 0.327 nan 8.360 nan 0.000 0.459 65 L N 0.934 122.088 121.223 -0.115 0.000 1.956 65 L HA -0.174 4.166 4.340 0.001 0.000 0.216 65 L C 2.921 179.658 176.870 -0.222 0.000 1.073 65 L CA 2.911 57.635 54.840 -0.195 0.000 0.762 65 L CB -0.729 41.200 42.059 -0.217 0.000 0.889 65 L HN 0.425 nan 8.230 nan 0.000 0.433 66 V N -1.651 118.192 119.914 -0.117 0.000 2.407 66 V HA -0.276 3.845 4.120 0.001 0.000 0.248 66 V C 2.350 178.445 176.094 0.002 0.000 1.055 66 V CA 2.107 64.417 62.300 0.017 0.000 1.049 66 V CB -0.875 31.042 31.823 0.157 0.000 0.662 66 V HN 0.733 nan 8.190 nan 0.000 0.455 67 E N 0.669 120.852 120.200 -0.030 0.000 2.033 67 E HA -0.326 4.025 4.350 0.001 0.000 0.199 67 E C 2.275 178.834 176.600 -0.068 0.000 1.011 67 E CA 2.270 58.651 56.400 -0.033 0.000 0.815 67 E CB -0.240 29.438 29.700 -0.036 0.000 0.755 67 E HN 0.704 nan 8.360 nan 0.000 0.451 68 K N -0.341 119.996 120.400 -0.105 0.000 2.147 68 K HA -0.114 4.207 4.320 0.001 0.000 0.205 68 K C 2.047 178.538 176.600 -0.181 0.000 1.049 68 K CA 1.231 57.446 56.287 -0.121 0.000 0.936 68 K CB 0.074 32.504 32.500 -0.118 0.000 0.722 68 K HN 0.057 nan 8.250 nan 0.000 0.446 69 V N 0.746 120.477 119.914 -0.306 0.000 2.407 69 V HA -0.141 3.980 4.120 0.001 0.000 0.245 69 V C 2.128 177.979 176.094 -0.406 0.000 1.041 69 V CA 1.819 63.824 62.300 -0.491 0.000 1.040 69 V CB -0.387 30.810 31.823 -1.044 0.000 0.671 69 V HN 0.327 nan 8.190 nan 0.000 0.455 70 A N -0.223 122.459 122.820 -0.230 0.000 2.125 70 A HA -0.222 4.099 4.320 0.001 0.000 0.219 70 A C 2.237 179.820 177.584 -0.002 0.000 1.156 70 A CA 1.833 53.885 52.037 0.026 0.000 0.671 70 A CB -0.326 18.779 19.000 0.174 0.000 0.794 70 A HN 0.710 nan 8.150 nan 0.000 0.459 71 E N -1.231 118.938 120.200 -0.052 0.000 2.290 71 E HA -0.037 4.314 4.350 0.001 0.000 0.197 71 E C 1.733 178.312 176.600 -0.036 0.000 0.948 71 E CA 0.313 56.696 56.400 -0.029 0.000 0.895 71 E CB -0.131 29.548 29.700 -0.034 0.000 0.865 71 E HN 0.665 nan 8.360 nan 0.000 0.486 72 Q N 0.589 120.349 119.800 -0.066 0.000 2.349 72 Q HA 0.198 4.538 4.340 0.001 0.000 0.209 72 Q C 1.259 177.232 176.000 -0.044 0.000 0.920 72 Q CA 0.453 56.224 55.803 -0.054 0.000 0.901 72 Q CB 0.887 29.586 28.738 -0.064 0.000 1.021 72 Q HN 0.394 nan 8.270 nan 0.000 0.519 73 I N -1.946 118.585 120.570 -0.064 0.000 2.562 73 I HA 0.329 4.499 4.170 0.001 0.000 0.301 73 I C -0.339 175.785 176.117 0.012 0.000 1.003 73 I CA -0.597 60.684 61.300 -0.031 0.000 1.127 73 I CB 1.652 39.627 38.000 -0.041 0.000 1.304 73 I HN -0.238 nan 8.210 nan 0.000 0.446 74 D N 5.581 125.997 120.400 0.027 0.000 2.363 74 D HA 0.249 4.890 4.640 0.001 0.000 0.214 74 D C 0.436 176.773 176.300 0.062 0.000 1.093 74 D CA 0.352 54.377 54.000 0.043 0.000 0.837 74 D CB 0.434 41.247 40.800 0.022 0.000 0.948 74 D HN 0.619 nan 8.370 nan 0.000 0.507 75 I N -2.344 118.275 120.570 0.083 0.000 2.822 75 I HA 0.560 4.731 4.170 0.001 0.000 0.312 75 I C -2.656 173.566 176.117 0.175 0.000 1.011 75 I CA -2.617 58.739 61.300 0.093 0.000 1.105 75 I CB 1.213 39.249 38.000 0.060 0.000 1.291 75 I HN -0.411 nan 8.210 nan 0.000 0.474 76 P HA 0.229 nan 4.420 nan 0.000 0.269 76 P C -1.225 176.248 177.300 0.290 0.000 1.209 76 P CA 0.195 63.394 63.100 0.164 0.000 0.776 76 P CB 0.236 31.977 31.700 0.069 0.000 0.876 77 F N -1.651 118.354 119.950 0.091 0.000 2.599 77 F HA 0.741 5.268 4.527 0.001 0.000 0.311 77 F C -0.856 175.026 175.800 0.136 0.000 1.076 77 F CA -0.828 57.265 58.000 0.155 0.000 0.937 77 F CB 1.227 40.417 39.000 0.318 0.000 1.282 77 F HN 0.029 nan 8.300 nan 0.000 0.460 78 T N 2.281 116.920 114.554 0.141 0.000 2.888 78 T HA 0.602 4.953 4.350 0.001 0.000 0.284 78 T C -1.271 173.585 174.700 0.260 0.000 1.017 78 T CA -0.734 61.402 62.100 0.061 0.000 1.022 78 T CB 1.953 70.873 68.868 0.086 0.000 1.013 78 T HN 0.715 nan 8.240 nan 0.000 0.465 79 V N 1.813 121.810 119.914 0.138 0.000 2.540 79 V HA 0.911 5.031 4.120 0.001 0.000 0.302 79 V C -0.043 176.126 176.094 0.125 0.000 1.035 79 V CA -0.028 62.390 62.300 0.195 0.000 0.873 79 V CB 1.421 33.308 31.823 0.107 0.000 0.992 79 V HN 1.060 nan 8.190 nan 0.000 0.428 80 G N 3.294 112.192 108.800 0.163 0.000 2.949 80 G HA2 0.854 4.815 3.960 0.001 0.000 0.285 80 G HA3 0.854 4.815 3.960 0.001 0.000 0.285 80 G C -0.441 174.065 174.900 -0.657 0.000 1.395 80 G CA -0.192 44.902 45.100 -0.010 0.000 0.901 80 G HN 1.238 nan 8.290 nan 0.000 0.519 81 G N -2.770 105.093 108.800 -1.560 0.000 3.135 81 G HA2 0.600 4.561 3.960 0.001 0.000 0.278 81 G HA3 0.600 4.561 3.960 0.001 0.000 0.278 81 G C 0.711 175.113 174.900 -0.829 0.000 1.302 81 G CA 0.188 44.438 45.100 -1.416 0.000 0.880 81 G HN 2.104 nan 8.290 nan 0.000 0.574 82 G N -1.017 107.446 108.800 -0.561 0.000 2.225 82 G HA2 -0.240 3.721 3.960 0.001 0.000 0.267 82 G HA3 -0.240 3.721 3.960 0.001 0.000 0.267 82 G C 0.201 174.799 174.900 -0.503 0.000 1.024 82 G CA 0.539 45.380 45.100 -0.433 0.000 0.784 82 G HN 0.769 nan 8.290 nan 0.000 0.507 83 I N 0.922 121.177 120.570 -0.525 0.000 2.282 83 I HA 0.286 4.457 4.170 0.001 0.000 0.290 83 I C 1.144 177.058 176.117 -0.339 0.000 1.090 83 I CA -0.819 60.296 61.300 -0.309 0.000 1.231 83 I CB 0.534 38.421 38.000 -0.189 0.000 1.434 83 I HN 0.090 nan 8.210 nan 0.000 0.487 84 H N 3.397 122.471 119.070 0.007 0.000 2.648 84 H HA 0.159 4.716 4.556 0.001 0.000 0.265 84 H C -0.300 175.065 175.328 0.062 0.000 0.961 84 H CA 0.155 56.225 56.048 0.038 0.000 1.185 84 H CB 0.536 30.318 29.762 0.033 0.000 1.449 84 H HN 0.633 nan 8.280 nan 0.000 0.523 85 D N -1.668 118.813 120.400 0.136 0.000 2.583 85 D HA -0.046 4.594 4.640 0.001 0.000 0.248 85 D C 0.585 176.966 176.300 0.135 0.000 1.209 85 D CA -0.931 53.162 54.000 0.154 0.000 0.848 85 D CB 0.191 41.085 40.800 0.156 0.000 1.431 85 D HN -0.118 nan 8.370 nan 0.000 0.436 86 F N 0.594 120.586 119.950 0.069 0.000 2.126 86 F HA -0.128 4.400 4.527 0.001 0.000 0.299 86 F C 1.945 177.794 175.800 0.081 0.000 1.096 86 F CA 1.950 59.999 58.000 0.081 0.000 1.255 86 F CB 0.158 39.210 39.000 0.087 0.000 0.997 86 F HN 0.534 nan 8.300 nan 0.000 0.479 87 E N -0.478 119.760 120.200 0.063 0.000 2.051 87 E HA -0.197 4.153 4.350 0.001 0.000 0.192 87 E C 2.061 178.597 176.600 -0.105 0.000 0.991 87 E CA 1.998 58.393 56.400 -0.008 0.000 0.799 87 E CB -0.187 29.577 29.700 0.108 0.000 0.748 87 E HN 0.442 nan 8.360 nan 0.000 0.449 88 T N 0.709 115.222 114.554 -0.068 0.000 2.777 88 T HA -0.079 4.271 4.350 0.001 0.000 0.266 88 T C 1.919 176.524 174.700 -0.159 0.000 1.040 88 T CA 1.090 63.138 62.100 -0.088 0.000 1.141 88 T CB -0.255 68.583 68.868 -0.051 0.000 0.868 88 T HN 0.257 nan 8.240 nan 0.000 0.444 89 A N 1.658 124.360 122.820 -0.196 0.000 1.865 89 A HA -0.145 4.175 4.320 0.001 0.000 0.217 89 A C 2.604 179.947 177.584 -0.401 0.000 1.191 89 A CA 2.318 54.196 52.037 -0.264 0.000 0.623 89 A CB -1.244 17.625 19.000 -0.218 0.000 0.826 89 A HN 0.489 nan 8.150 nan 0.000 0.444 90 S N -0.500 114.902 115.700 -0.496 0.000 2.382 90 S HA -0.227 4.243 4.470 0.001 0.000 0.228 90 S C 1.988 176.419 174.600 -0.281 0.000 1.027 90 S CA 1.848 59.770 58.200 -0.465 0.000 0.991 90 S CB -0.319 62.579 63.200 -0.503 0.000 0.823 90 S HN 0.674 nan 8.310 nan 0.000 0.469 91 E N 0.067 120.146 120.200 -0.203 0.000 2.107 91 E HA -0.020 4.331 4.350 0.001 0.000 0.191 91 E C 1.933 178.449 176.600 -0.140 0.000 0.982 91 E CA 0.823 57.154 56.400 -0.116 0.000 0.809 91 E CB -0.250 29.398 29.700 -0.085 0.000 0.756 91 E HN 0.389 nan 8.360 nan 0.000 0.459 92 L N 0.702 121.812 121.223 -0.188 0.000 2.056 92 L HA -0.085 4.256 4.340 0.001 0.000 0.207 92 L C 2.296 179.034 176.870 -0.219 0.000 1.078 92 L CA 1.433 56.169 54.840 -0.174 0.000 0.749 92 L CB -0.940 41.014 42.059 -0.176 0.000 0.901 92 L HN 0.342 nan 8.230 nan 0.000 0.433 93 I N -0.725 119.624 120.570 -0.368 0.000 2.163 93 I HA -0.309 3.861 4.170 0.001 0.000 0.240 93 I C 2.404 178.368 176.117 -0.255 0.000 1.081 93 I CA 0.923 61.948 61.300 -0.457 0.000 1.353 93 I CB -0.243 37.167 38.000 -0.983 0.000 1.054 93 I HN 0.140 nan 8.210 nan 0.000 0.407 94 L N 0.284 121.405 121.223 -0.169 0.000 2.187 94 L HA -0.206 4.135 4.340 0.001 0.000 0.213 94 L C 2.428 179.290 176.870 -0.014 0.000 1.100 94 L CA 1.043 55.886 54.840 0.005 0.000 0.765 94 L CB -0.498 41.604 42.059 0.072 0.000 0.904 94 L HN 0.178 nan 8.230 nan 0.000 0.437 95 R N 0.290 120.762 120.500 -0.047 0.000 2.313 95 R HA 0.049 4.389 4.340 0.001 0.000 0.199 95 R C 1.086 177.391 176.300 0.009 0.000 0.958 95 R CA 0.888 56.977 56.100 -0.018 0.000 1.047 95 R CB -0.018 30.266 30.300 -0.027 0.000 0.955 95 R HN 0.326 nan 8.270 nan 0.000 0.481 96 G N -2.492 106.306 108.800 -0.003 0.000 2.227 96 G HA2 -0.148 3.813 3.960 0.001 0.000 0.168 96 G HA3 -0.148 3.813 3.960 0.001 0.000 0.168 96 G C -0.005 174.911 174.900 0.027 0.000 1.006 96 G CA -0.231 44.903 45.100 0.057 0.000 0.684 96 G HN 0.497 nan 8.290 nan 0.000 0.489 97 A N 0.783 123.512 122.820 -0.151 0.000 2.450 97 A HA 0.536 4.856 4.320 0.001 0.000 0.255 97 A C 1.251 178.514 177.584 -0.535 0.000 1.096 97 A CA 0.744 52.445 52.037 -0.560 0.000 0.778 97 A CB 0.301 19.065 19.000 -0.393 0.000 1.031 97 A HN 0.208 nan 8.150 nan 0.000 0.494 98 D N 1.375 121.337 120.400 -0.729 0.000 2.144 98 D HA -0.032 4.608 4.640 0.001 0.000 0.200 98 D C 0.191 176.327 176.300 -0.273 0.000 0.978 98 D CA 1.472 55.255 54.000 -0.361 0.000 0.833 98 D CB 0.153 40.804 40.800 -0.248 0.000 0.961 98 D HN 0.664 nan 8.370 nan 0.000 0.470 99 K N 0.001 120.224 120.400 -0.296 0.000 2.532 99 K HA 0.465 4.786 4.320 0.001 0.000 0.265 99 K C -0.916 175.585 176.600 -0.165 0.000 0.948 99 K CA -0.810 55.369 56.287 -0.180 0.000 0.842 99 K CB 3.377 35.817 32.500 -0.100 0.000 1.392 99 K HN -0.189 nan 8.250 nan 0.000 0.436 100 V N -1.927 117.915 119.914 -0.120 0.000 2.581 100 V HA 0.514 4.635 4.120 0.001 0.000 0.303 100 V C -0.402 175.703 176.094 0.018 0.000 1.041 100 V CA -0.685 61.573 62.300 -0.069 0.000 0.907 100 V CB 1.617 33.370 31.823 -0.116 0.000 0.994 100 V HN 0.878 nan 8.190 nan 0.000 0.442 101 E N 4.619 124.877 120.200 0.095 0.000 2.166 101 E HA 0.646 4.997 4.350 0.001 0.000 0.275 101 E C -1.037 175.697 176.600 0.224 0.000 0.941 101 E CA -0.865 55.641 56.400 0.177 0.000 0.784 101 E CB 1.798 31.655 29.700 0.262 0.000 1.115 101 E HN 0.907 nan 8.360 nan 0.000 0.399 102 I N 2.000 122.689 120.570 0.198 0.000 2.545 102 I HA 0.493 4.664 4.170 0.001 0.000 0.292 102 I C -0.539 175.722 176.117 0.240 0.000 1.040 102 I CA -0.833 60.582 61.300 0.191 0.000 1.068 102 I CB 1.783 39.856 38.000 0.121 0.000 1.251 102 I HN 0.481 nan 8.210 nan 0.000 0.424 103 N N 3.170 122.015 118.700 0.241 0.000 3.189 103 N HA 0.097 4.838 4.740 0.001 0.000 0.204 103 N C 1.225 176.833 175.510 0.163 0.000 1.231 103 N CA 1.292 54.475 53.050 0.222 0.000 1.130 103 N CB 0.114 38.669 38.487 0.113 0.000 1.393 103 N HN 0.690 nan 8.380 nan 0.000 0.540 104 T N 1.380 115.977 114.554 0.072 0.000 2.653 104 T HA -0.117 4.233 4.350 0.001 0.000 0.268 104 T C 1.766 176.501 174.700 0.058 0.000 1.035 104 T CA 2.126 64.203 62.100 -0.040 0.000 1.154 104 T CB -0.797 67.934 68.868 -0.228 0.000 0.862 104 T HN 0.503 nan 8.240 nan 0.000 0.441 105 A N 1.199 124.094 122.820 0.126 0.000 1.940 105 A HA 0.097 4.418 4.320 0.001 0.000 0.219 105 A C 2.603 180.295 177.584 0.180 0.000 1.176 105 A CA 1.946 54.094 52.037 0.186 0.000 0.631 105 A CB -0.979 18.090 19.000 0.116 0.000 0.814 105 A HN 0.546 nan 8.150 nan 0.000 0.446 106 A N -0.830 122.117 122.820 0.213 0.000 1.929 106 A HA 0.102 4.423 4.320 0.001 0.000 0.216 106 A C 2.201 180.024 177.584 0.398 0.000 1.176 106 A CA 1.524 53.749 52.037 0.314 0.000 0.628 106 A CB -0.711 18.511 19.000 0.369 0.000 0.816 106 A HN 0.343 nan 8.150 nan 0.000 0.444 107 V N 0.073 120.120 119.914 0.222 0.000 2.358 107 V HA -0.228 3.892 4.120 0.001 0.000 0.246 107 V C 2.365 178.435 176.094 -0.040 0.000 1.047 107 V CA 2.245 64.455 62.300 -0.150 0.000 1.035 107 V CB -0.695 30.931 31.823 -0.328 0.000 0.658 107 V HN 0.626 nan 8.190 nan 0.000 0.452 108 E N -0.119 120.103 120.200 0.036 0.000 2.158 108 E HA -0.090 4.261 4.350 0.001 0.000 0.191 108 E C 0.862 177.517 176.600 0.092 0.000 0.982 108 E CA 0.673 57.106 56.400 0.055 0.000 0.823 108 E CB 0.076 29.819 29.700 0.073 0.000 0.766 108 E HN 0.418 nan 8.360 nan 0.000 0.468 109 N N -0.050 118.731 118.700 0.134 0.000 2.791 109 N HA 0.118 4.859 4.740 0.001 0.000 0.265 109 N C -2.379 173.241 175.510 0.182 0.000 1.580 109 N CA -2.057 51.078 53.050 0.142 0.000 0.809 109 N CB 0.919 39.487 38.487 0.136 0.000 1.178 109 N HN -0.196 nan 8.380 nan 0.000 0.499 110 P HA -0.131 nan 4.420 nan 0.000 0.219 110 P C 1.341 178.735 177.300 0.157 0.000 1.146 110 P CA 0.969 64.227 63.100 0.263 0.000 0.808 110 P CB 0.202 32.101 31.700 0.333 0.000 0.779 111 S N -0.584 115.191 115.700 0.125 0.000 2.469 111 S HA -0.143 4.327 4.470 0.001 0.000 0.238 111 S C 1.766 176.429 174.600 0.105 0.000 0.998 111 S CA 0.686 58.940 58.200 0.090 0.000 0.957 111 S CB -1.322 61.918 63.200 0.067 0.000 0.764 111 S HN 0.021 nan 8.310 nan 0.000 0.514 112 L N 0.983 122.287 121.223 0.135 0.000 2.275 112 L HA 0.263 4.604 4.340 0.001 0.000 0.215 112 L C 1.903 178.870 176.870 0.160 0.000 1.119 112 L CA 1.291 56.229 54.840 0.163 0.000 0.790 112 L CB -0.525 41.635 42.059 0.168 0.000 0.919 112 L HN 0.392 nan 8.230 nan 0.000 0.443 113 I N -1.200 119.445 120.570 0.125 0.000 2.286 113 I HA -0.226 3.944 4.170 0.001 0.000 0.245 113 I C 2.073 178.245 176.117 0.091 0.000 1.104 113 I CA 1.485 62.840 61.300 0.093 0.000 1.397 113 I CB -0.520 37.503 38.000 0.039 0.000 1.072 113 I HN 0.197 nan 8.210 nan 0.000 0.417 114 T N -0.149 114.453 114.554 0.080 0.000 2.857 114 T HA -0.141 4.210 4.350 0.001 0.000 0.266 114 T C 1.862 176.612 174.700 0.083 0.000 1.048 114 T CA 1.031 63.168 62.100 0.061 0.000 1.139 114 T CB -0.149 68.742 68.868 0.037 0.000 0.874 114 T HN 0.353 nan 8.240 nan 0.000 0.455 115 Q N 0.453 120.317 119.800 0.105 0.000 2.002 115 Q HA -0.060 4.281 4.340 0.001 0.000 0.204 115 Q C 2.379 178.582 176.000 0.338 0.000 0.988 115 Q CA 1.462 57.333 55.803 0.115 0.000 0.843 115 Q CB -0.438 28.360 28.738 0.100 0.000 0.908 115 Q HN 0.498 nan 8.270 nan 0.000 0.420 116 I N 0.780 121.614 120.570 0.439 0.000 2.208 116 I HA -0.309 3.862 4.170 0.001 0.000 0.245 116 I C 2.482 178.805 176.117 0.344 0.000 1.097 116 I CA 1.082 62.658 61.300 0.460 0.000 1.363 116 I CB -0.502 37.649 38.000 0.251 0.000 1.051 116 I HN 0.176 nan 8.210 nan 0.000 0.413 117 A N 1.003 123.944 122.820 0.202 0.000 1.908 117 A HA -0.273 4.048 4.320 0.001 0.000 0.218 117 A C 2.324 179.976 177.584 0.114 0.000 1.181 117 A CA 2.049 54.167 52.037 0.135 0.000 0.627 117 A CB -0.751 18.294 19.000 0.075 0.000 0.818 117 A HN 0.650 nan 8.150 nan 0.000 0.445 118 Q N -1.445 118.411 119.800 0.093 0.000 2.172 118 Q HA -0.075 4.266 4.340 0.001 0.000 0.200 118 Q C 1.785 177.790 176.000 0.008 0.000 0.964 118 Q CA 1.617 57.441 55.803 0.036 0.000 0.855 118 Q CB -0.705 28.035 28.738 0.003 0.000 0.918 118 Q HN 0.513 nan 8.270 nan 0.000 0.444 119 T N 0.270 114.844 114.554 0.033 0.000 2.896 119 T HA 0.023 4.374 4.350 0.001 0.000 0.263 119 T C 0.792 175.294 174.700 -0.330 0.000 1.050 119 T CA 0.967 62.965 62.100 -0.171 0.000 1.140 119 T CB -0.048 68.717 68.868 -0.171 0.000 0.877 119 T HN 0.243 nan 8.240 nan 0.000 0.457 120 F N 0.507 120.501 119.950 0.074 0.000 2.728 120 F HA 0.485 5.013 4.527 0.001 0.000 0.314 120 F C 1.373 177.183 175.800 0.017 0.000 1.094 120 F CA -0.086 57.934 58.000 0.032 0.000 1.217 120 F CB 0.509 39.515 39.000 0.011 0.000 1.056 120 F HN 0.279 nan 8.300 nan 0.000 0.577 121 G N 0.249 109.149 108.800 0.166 0.000 2.705 121 G HA2 -0.204 3.757 3.960 0.001 0.000 0.686 121 G HA3 -0.204 3.757 3.960 0.001 0.000 0.686 121 G C 0.612 175.567 174.900 0.092 0.000 1.285 121 G CA -0.309 44.848 45.100 0.096 0.000 0.800 121 G HN 0.025 nan 8.290 nan 0.000 0.611 122 S N 0.429 116.161 115.700 0.054 0.000 2.392 122 S HA -0.244 4.227 4.470 0.001 0.000 0.232 122 S C 2.428 177.042 174.600 0.023 0.000 1.041 122 S CA 2.656 60.876 58.200 0.033 0.000 1.026 122 S CB -0.244 62.963 63.200 0.012 0.000 0.845 122 S HN 0.788 nan 8.310 nan 0.000 0.465 123 Q N 0.985 120.799 119.800 0.022 0.000 2.368 123 Q HA 0.097 4.438 4.340 0.001 0.000 0.210 123 Q C 1.865 177.865 176.000 0.001 0.000 0.982 123 Q CA 1.241 57.049 55.803 0.009 0.000 0.884 123 Q CB -0.414 28.331 28.738 0.011 0.000 0.933 123 Q HN 0.597 nan 8.270 nan 0.000 0.460 124 A N -0.182 122.649 122.820 0.018 0.000 2.251 124 A HA 0.259 4.580 4.320 0.001 0.000 0.209 124 A C 0.157 177.722 177.584 -0.032 0.000 1.187 124 A CA -0.095 51.929 52.037 -0.021 0.000 0.823 124 A CB 0.585 19.577 19.000 -0.013 0.000 0.846 124 A HN 0.118 nan 8.150 nan 0.000 0.486 125 V N 0.770 120.684 119.914 -0.000 0.000 2.444 125 V HA 0.422 4.543 4.120 0.001 0.000 0.294 125 V C -0.756 175.342 176.094 0.006 0.000 1.022 125 V CA -0.620 61.684 62.300 0.007 0.000 0.850 125 V CB 1.594 33.436 31.823 0.031 0.000 0.992 125 V HN 0.018 nan 8.190 nan 0.000 0.426 126 V N 5.314 125.240 119.914 0.020 0.000 2.448 126 V HA 0.472 4.593 4.120 0.001 0.000 0.295 126 V C -0.199 175.934 176.094 0.065 0.000 1.025 126 V CA -0.673 61.646 62.300 0.031 0.000 0.859 126 V CB 2.056 33.906 31.823 0.046 0.000 0.988 126 V HN 0.599 nan 8.190 nan 0.000 0.431 127 V N 5.161 125.102 119.914 0.045 0.000 2.350 127 V HA 0.288 4.408 4.120 0.001 0.000 0.276 127 V C -0.529 175.635 176.094 0.116 0.000 1.028 127 V CA -0.646 61.709 62.300 0.093 0.000 0.860 127 V CB 1.127 32.964 31.823 0.024 0.000 0.990 127 V HN 0.791 nan 8.190 nan 0.000 0.453 128 Y N 6.109 126.446 120.300 0.061 0.000 2.480 128 Y HA 0.429 4.979 4.550 0.001 0.000 0.341 128 Y C 0.243 176.207 175.900 0.107 0.000 1.031 128 Y CA -0.092 58.029 58.100 0.037 0.000 1.295 128 Y CB 0.549 38.981 38.460 -0.047 0.000 1.162 128 Y HN 0.516 nan 8.280 nan 0.000 0.523 129 I N 6.706 127.332 120.570 0.093 0.000 2.330 129 I HA 0.385 4.555 4.170 0.001 0.000 0.289 129 I C -0.188 176.045 176.117 0.194 0.000 1.001 129 I CA -0.633 60.816 61.300 0.248 0.000 1.193 129 I CB 1.083 39.218 38.000 0.225 0.000 1.345 129 I HN 0.665 nan 8.210 nan 0.000 0.461 130 A N 5.764 128.786 122.820 0.338 0.000 2.289 130 A HA 0.860 5.181 4.320 0.001 0.000 0.298 130 A C -0.121 177.586 177.584 0.205 0.000 1.208 130 A CA -0.249 51.961 52.037 0.289 0.000 0.845 130 A CB 0.651 19.813 19.000 0.270 0.000 1.125 130 A HN 0.809 nan 8.150 nan 0.000 0.517 131 A N 2.704 125.595 122.820 0.119 0.000 2.515 131 A HA 0.883 5.203 4.320 0.001 0.000 0.296 131 A C -0.488 177.120 177.584 0.039 0.000 1.094 131 A CA -0.699 51.421 52.037 0.139 0.000 0.718 131 A CB 1.553 20.639 19.000 0.143 0.000 1.307 131 A HN 0.861 nan 8.150 nan 0.000 0.408 132 K N 0.608 121.049 120.400 0.069 0.000 2.542 132 K HA 0.421 4.741 4.320 0.001 0.000 0.259 132 K C -0.983 175.650 176.600 0.055 0.000 0.932 132 K CA -0.651 55.594 56.287 -0.070 0.000 0.820 132 K CB 1.833 34.008 32.500 -0.540 0.000 1.345 132 K HN 0.774 nan 8.250 nan 0.000 0.432 133 R N 1.660 122.126 120.500 -0.057 0.000 2.449 133 R HA 0.230 4.571 4.340 0.001 0.000 0.296 133 R C -0.864 175.374 176.300 -0.104 0.000 1.047 133 R CA -0.004 55.954 56.100 -0.237 0.000 1.018 133 R CB 0.657 30.750 30.300 -0.345 0.000 0.962 133 R HN 0.199 nan 8.270 nan 0.000 0.428 134 V N 4.093 123.966 119.914 -0.069 0.000 2.532 134 V HA 0.107 4.228 4.120 0.001 0.000 0.294 134 V C -0.687 175.380 176.094 -0.045 0.000 1.036 134 V CA -0.803 61.497 62.300 -0.000 0.000 0.876 134 V CB 1.745 33.633 31.823 0.108 0.000 1.012 134 V HN 0.882 nan 8.190 nan 0.000 0.432 135 D N 3.782 124.148 120.400 -0.056 0.000 2.723 135 D HA -0.172 4.469 4.640 0.001 0.000 0.236 135 D C 1.324 177.567 176.300 -0.095 0.000 1.138 135 D CA 1.814 55.778 54.000 -0.060 0.000 0.676 135 D CB -1.116 39.664 40.800 -0.033 0.000 1.069 135 D HN 1.561 nan 8.370 nan 0.000 0.430 136 G N -0.209 108.501 108.800 -0.150 0.000 2.179 136 G HA2 -0.335 3.626 3.960 0.001 0.000 0.257 136 G HA3 -0.335 3.626 3.960 0.001 0.000 0.257 136 G C -0.011 174.730 174.900 -0.266 0.000 1.010 136 G CA 0.803 45.776 45.100 -0.210 0.000 0.736 136 G HN 0.527 nan 8.290 nan 0.000 0.513 137 E N -1.028 119.018 120.200 -0.257 0.000 2.272 137 E HA 0.507 4.858 4.350 0.001 0.000 0.269 137 E C -0.660 175.787 176.600 -0.255 0.000 0.877 137 E CA -1.036 55.225 56.400 -0.232 0.000 0.755 137 E CB 1.121 30.784 29.700 -0.061 0.000 1.192 137 E HN 0.077 nan 8.360 nan 0.000 0.422 138 F N 2.790 122.653 119.950 -0.145 0.000 2.506 138 F HA 0.170 4.697 4.527 0.001 0.000 0.371 138 F C 0.487 176.315 175.800 0.046 0.000 1.078 138 F CA 0.122 58.068 58.000 -0.091 0.000 1.195 138 F CB 0.293 39.167 39.000 -0.211 0.000 1.099 138 F HN 0.157 nan 8.300 nan 0.000 0.548 139 M N 3.556 123.341 119.600 0.308 0.000 2.528 139 M HA 0.395 4.876 4.480 0.001 0.000 0.321 139 M C -0.696 175.822 176.300 0.364 0.000 1.153 139 M CA -0.994 54.475 55.300 0.282 0.000 0.951 139 M CB 1.894 34.657 32.600 0.271 0.000 1.705 139 M HN 0.098 nan 8.290 nan 0.000 0.451 140 V N 2.840 122.879 119.914 0.209 0.000 2.583 140 V HA 0.389 4.510 4.120 0.001 0.000 0.287 140 V C -0.576 175.626 176.094 0.180 0.000 1.051 140 V CA -0.069 62.345 62.300 0.190 0.000 1.010 140 V CB 0.532 32.331 31.823 -0.040 0.000 0.988 140 V HN 0.634 nan 8.190 nan 0.000 0.478 141 F N 2.089 122.049 119.950 0.017 0.000 2.540 141 F HA 0.563 5.091 4.527 0.001 0.000 0.317 141 F C 0.668 176.484 175.800 0.026 0.000 1.104 141 F CA -0.669 57.349 58.000 0.029 0.000 0.913 141 F CB 2.410 41.441 39.000 0.052 0.000 1.170 141 F HN 0.616 nan 8.300 nan 0.000 0.450 142 T N -1.755 112.885 114.554 0.143 0.000 2.893 142 T HA 0.420 4.771 4.350 0.001 0.000 0.279 142 T C -0.796 174.017 174.700 0.188 0.000 0.991 142 T CA -0.598 61.540 62.100 0.063 0.000 0.950 142 T CB 0.622 69.421 68.868 -0.116 0.000 1.223 142 T HN 0.548 nan 8.240 nan 0.000 0.585 143 Y N -0.117 120.252 120.300 0.115 0.000 3.057 143 Y HA -0.164 4.386 4.550 0.001 0.000 0.192 143 Y C 0.985 176.949 175.900 0.106 0.000 1.448 143 Y CA 0.516 58.686 58.100 0.115 0.000 1.065 143 Y CB -2.936 35.579 38.460 0.092 0.000 1.369 143 Y HN 1.016 nan 8.280 nan 0.000 0.460 144 S N -1.730 114.048 115.700 0.130 0.000 3.631 144 S HA -0.055 4.415 4.470 0.001 0.000 0.366 144 S C 1.379 176.031 174.600 0.087 0.000 0.993 144 S CA 1.447 59.685 58.200 0.065 0.000 1.167 144 S CB -1.426 61.826 63.200 0.086 0.000 0.909 144 S HN 2.338 nan 8.310 nan 0.000 0.478 145 G N -0.192 108.688 108.800 0.133 0.000 2.179 145 G HA2 -0.340 3.621 3.960 0.001 0.000 0.257 145 G HA3 -0.340 3.621 3.960 0.001 0.000 0.257 145 G C 0.694 175.725 174.900 0.219 0.000 1.010 145 G CA 1.149 46.334 45.100 0.143 0.000 0.736 145 G HN 1.605 nan 8.290 nan 0.000 0.513 146 T N -3.321 111.414 114.554 0.301 0.000 2.990 146 T HA 0.360 4.711 4.350 0.001 0.000 0.249 146 T C 0.871 175.764 174.700 0.321 0.000 1.039 146 T CA 1.086 63.353 62.100 0.280 0.000 1.036 146 T CB 0.472 69.451 68.868 0.184 0.000 0.994 146 T HN 0.517 nan 8.240 nan 0.000 0.489 147 K N 2.140 122.730 120.400 0.316 0.000 2.339 147 K HA 0.310 4.631 4.320 0.001 0.000 0.264 147 K C -0.829 175.613 176.600 -0.263 0.000 0.986 147 K CA -0.728 55.619 56.287 0.100 0.000 0.866 147 K CB 0.758 33.350 32.500 0.154 0.000 1.103 147 K HN 0.013 nan 8.250 nan 0.000 0.441 148 N N 3.042 121.341 118.700 -0.668 0.000 2.429 148 N HA -0.066 4.674 4.740 0.001 0.000 0.271 148 N C 0.761 175.954 175.510 -0.528 0.000 1.272 148 N CA 0.402 52.753 53.050 -1.165 0.000 0.921 148 N CB 1.195 39.201 38.487 -0.802 0.000 1.128 148 N HN 0.749 nan 8.380 nan 0.000 0.481 149 T N 0.865 115.149 114.554 -0.450 0.000 3.055 149 T HA 0.102 4.453 4.350 0.001 0.000 0.265 149 T C 1.340 175.920 174.700 -0.199 0.000 1.111 149 T CA 0.760 62.711 62.100 -0.248 0.000 1.118 149 T CB -0.282 68.440 68.868 -0.243 0.000 0.909 149 T HN 0.629 nan 8.240 nan 0.000 0.501 150 G N 1.308 109.983 108.800 -0.208 0.000 2.179 150 G HA2 -0.210 3.751 3.960 0.001 0.000 0.260 150 G HA3 -0.210 3.751 3.960 0.001 0.000 0.260 150 G C 0.025 174.882 174.900 -0.072 0.000 0.977 150 G CA 0.140 45.169 45.100 -0.118 0.000 0.641 150 G HN 0.686 nan 8.290 nan 0.000 0.533 151 I N 1.524 122.039 120.570 -0.092 0.000 2.365 151 I HA 0.375 4.546 4.170 0.001 0.000 0.291 151 I C 1.026 177.172 176.117 0.048 0.000 1.004 151 I CA -0.928 60.349 61.300 -0.038 0.000 1.311 151 I CB 1.247 39.165 38.000 -0.136 0.000 1.401 151 I HN -0.068 nan 8.210 nan 0.000 0.491 152 L N 6.033 127.322 121.223 0.110 0.000 2.462 152 L HA -0.014 4.326 4.340 0.001 0.000 0.272 152 L C 1.350 178.373 176.870 0.255 0.000 1.166 152 L CA -0.200 54.747 54.840 0.179 0.000 0.880 152 L CB 0.620 42.788 42.059 0.182 0.000 1.142 152 L HN 0.647 nan 8.230 nan 0.000 0.473 153 L N 4.964 126.366 121.223 0.299 0.000 2.010 153 L HA -0.289 4.052 4.340 0.001 0.000 0.219 153 L C 2.832 179.910 176.870 0.346 0.000 1.077 153 L CA 2.397 57.440 54.840 0.339 0.000 0.773 153 L CB -0.552 41.693 42.059 0.310 0.000 0.892 153 L HN 0.808 nan 8.230 nan 0.000 0.436 154 R N -1.229 119.516 120.500 0.408 0.000 2.139 154 R HA -0.186 4.154 4.340 0.001 0.000 0.243 154 R C 1.539 177.936 176.300 0.161 0.000 1.145 154 R CA 1.965 58.221 56.100 0.260 0.000 0.976 154 R CB -0.825 29.639 30.300 0.274 0.000 0.866 154 R HN 0.439 nan 8.270 nan 0.000 0.449 155 D N -0.203 120.320 120.400 0.205 0.000 2.216 155 D HA -0.120 4.521 4.640 0.001 0.000 0.208 155 D C 1.507 177.964 176.300 0.261 0.000 0.960 155 D CA 0.770 54.882 54.000 0.186 0.000 0.861 155 D CB -0.530 40.382 40.800 0.187 0.000 0.985 155 D HN 0.378 nan 8.370 nan 0.000 0.493 156 W N 1.617 122.957 121.300 0.067 0.000 2.402 156 W HA -0.150 4.510 4.660 0.001 0.000 0.286 156 W C 1.554 178.097 176.519 0.039 0.000 1.221 156 W CA 0.541 57.919 57.345 0.055 0.000 1.257 156 W CB 0.230 29.731 29.460 0.068 0.000 1.120 156 W HN -0.226 nan 8.180 nan 0.000 0.551 157 V N 0.569 120.499 119.914 0.027 0.000 2.358 157 V HA -0.305 3.815 4.120 0.001 0.000 0.246 157 V C 2.188 178.188 176.094 -0.157 0.000 1.047 157 V CA 1.725 63.951 62.300 -0.123 0.000 1.035 157 V CB -0.811 30.994 31.823 -0.029 0.000 0.658 157 V HN 0.025 nan 8.190 nan 0.000 0.452 158 V N 0.047 119.916 119.914 -0.075 0.000 2.392 158 V HA -0.259 3.862 4.120 0.001 0.000 0.249 158 V C 2.487 178.522 176.094 -0.097 0.000 1.059 158 V CA 2.330 64.589 62.300 -0.068 0.000 1.051 158 V CB -0.577 31.235 31.823 -0.018 0.000 0.658 158 V HN 0.630 nan 8.190 nan 0.000 0.455 159 E N 0.035 120.165 120.200 -0.116 0.000 2.112 159 E HA -0.100 4.250 4.350 0.001 0.000 0.190 159 E C 2.020 178.438 176.600 -0.304 0.000 0.979 159 E CA 1.013 57.337 56.400 -0.128 0.000 0.814 159 E CB -0.214 29.496 29.700 0.016 0.000 0.762 159 E HN 0.305 nan 8.360 nan 0.000 0.460 160 V N 1.093 120.680 119.914 -0.545 0.000 2.343 160 V HA -0.223 3.898 4.120 0.001 0.000 0.247 160 V C 2.414 178.336 176.094 -0.288 0.000 1.051 160 V CA 2.204 64.154 62.300 -0.584 0.000 1.036 160 V CB -0.471 30.879 31.823 -0.789 0.000 0.654 160 V HN 0.411 nan 8.190 nan 0.000 0.451 161 E N 0.411 120.479 120.200 -0.221 0.000 2.051 161 E HA -0.304 4.047 4.350 0.001 0.000 0.192 161 E C 2.329 178.870 176.600 -0.098 0.000 0.991 161 E CA 1.725 58.043 56.400 -0.136 0.000 0.799 161 E CB -0.160 29.473 29.700 -0.112 0.000 0.748 161 E HN 0.569 nan 8.360 nan 0.000 0.449 162 K N 0.341 120.686 120.400 -0.092 0.000 2.113 162 K HA -0.173 4.148 4.320 0.001 0.000 0.208 162 K C 2.044 178.613 176.600 -0.051 0.000 1.047 162 K CA 1.311 57.563 56.287 -0.059 0.000 0.928 162 K CB 0.009 32.482 32.500 -0.045 0.000 0.716 162 K HN 0.019 nan 8.250 nan 0.000 0.446 163 R N -0.745 119.711 120.500 -0.072 0.000 2.280 163 R HA -0.024 4.316 4.340 0.001 0.000 0.207 163 R C 1.027 177.309 176.300 -0.029 0.000 1.043 163 R CA 1.031 57.105 56.100 -0.044 0.000 1.006 163 R CB 0.015 30.280 30.300 -0.058 0.000 0.885 163 R HN 0.584 nan 8.270 nan 0.000 0.467 164 G N 0.176 108.950 108.800 -0.043 0.000 2.145 164 G HA2 -0.215 3.746 3.960 0.001 0.000 0.176 164 G HA3 -0.215 3.746 3.960 0.001 0.000 0.176 164 G C 0.126 175.013 174.900 -0.022 0.000 1.013 164 G CA -0.006 45.080 45.100 -0.023 0.000 0.689 164 G HN 0.537 nan 8.290 nan 0.000 0.506 165 A N -0.284 122.505 122.820 -0.052 0.000 2.351 165 A HA 0.739 5.059 4.320 0.001 0.000 0.257 165 A C 1.581 179.142 177.584 -0.039 0.000 1.087 165 A CA 1.039 53.049 52.037 -0.045 0.000 0.798 165 A CB 0.841 19.789 19.000 -0.086 0.000 1.033 165 A HN 1.467 nan 8.150 nan 0.000 0.488 166 G N -0.167 108.618 108.800 -0.024 0.000 2.796 166 G HA2 0.365 4.326 3.960 0.001 0.000 0.210 166 G HA3 0.365 4.326 3.960 0.001 0.000 0.210 166 G C 0.396 175.277 174.900 -0.032 0.000 1.146 166 G CA 0.518 45.604 45.100 -0.023 0.000 0.779 166 G HN 0.743 nan 8.290 nan 0.000 0.535 167 E N -1.126 119.052 120.200 -0.037 0.000 2.412 167 E HA 0.602 4.952 4.350 0.001 0.000 0.279 167 E C -1.843 174.724 176.600 -0.055 0.000 0.984 167 E CA -0.723 55.651 56.400 -0.042 0.000 0.788 167 E CB 2.426 32.110 29.700 -0.027 0.000 1.277 167 E HN -0.036 nan 8.360 nan 0.000 0.455 168 I N 2.415 122.942 120.570 -0.072 0.000 2.478 168 I HA 0.251 4.422 4.170 0.001 0.000 0.287 168 I C -0.827 175.211 176.117 -0.131 0.000 1.042 168 I CA -0.910 60.333 61.300 -0.095 0.000 1.067 168 I CB 1.912 39.846 38.000 -0.110 0.000 1.233 168 I HN 0.246 nan 8.210 nan 0.000 0.431 169 V N 6.912 126.711 119.914 -0.191 0.000 2.488 169 V HA 0.167 4.287 4.120 0.001 0.000 0.277 169 V C -0.133 175.671 176.094 -0.483 0.000 1.046 169 V CA -0.405 61.669 62.300 -0.376 0.000 0.986 169 V CB 1.211 32.704 31.823 -0.551 0.000 0.989 169 V HN 0.363 nan 8.190 nan 0.000 0.475 170 L N 5.514 126.518 121.223 -0.365 0.000 2.277 170 L HA 0.740 5.080 4.340 0.001 0.000 0.284 170 L C 0.530 177.236 176.870 -0.274 0.000 1.028 170 L CA 0.210 54.882 54.840 -0.280 0.000 0.835 170 L CB 0.792 42.742 42.059 -0.182 0.000 1.215 170 L HN 0.728 nan 8.230 nan 0.000 0.425 171 G N 2.026 110.647 108.800 -0.299 0.000 2.335 171 G HA2 0.400 4.361 3.960 0.001 0.000 0.316 171 G HA3 0.400 4.361 3.960 0.001 0.000 0.316 171 G C -0.766 174.127 174.900 -0.011 0.000 1.129 171 G CA -0.414 44.643 45.100 -0.071 0.000 0.899 171 G HN 0.518 nan 8.290 nan 0.000 0.448 172 S N 2.702 118.377 115.700 -0.041 0.000 2.404 172 S HA 0.210 4.680 4.470 0.001 0.000 0.309 172 S C 1.651 176.210 174.600 -0.069 0.000 1.076 172 S CA -0.800 57.372 58.200 -0.046 0.000 1.095 172 S CB 0.095 63.263 63.200 -0.053 0.000 0.972 172 S HN 0.436 nan 8.310 nan 0.000 0.484 173 I N 3.536 124.061 120.570 -0.075 0.000 2.151 173 I HA -0.190 3.980 4.170 0.001 0.000 0.243 173 I C 1.852 177.894 176.117 -0.126 0.000 1.080 173 I CA 1.201 62.432 61.300 -0.115 0.000 1.339 173 I CB -0.157 37.716 38.000 -0.212 0.000 1.039 173 I HN 0.532 nan 8.210 nan 0.000 0.409 174 D N 0.622 120.948 120.400 -0.122 0.000 2.221 174 D HA -0.144 4.497 4.640 0.001 0.000 0.204 174 D C 2.002 178.238 176.300 -0.107 0.000 0.982 174 D CA 0.957 54.891 54.000 -0.109 0.000 0.857 174 D CB -0.184 40.561 40.800 -0.092 0.000 0.934 174 D HN 0.331 nan 8.370 nan 0.000 0.475 175 R N 0.087 120.515 120.500 -0.120 0.000 2.310 175 R HA 0.113 4.453 4.340 0.001 0.000 0.202 175 R C 0.655 176.856 176.300 -0.165 0.000 0.933 175 R CA -0.377 55.633 56.100 -0.151 0.000 1.054 175 R CB -0.325 29.867 30.300 -0.179 0.000 0.985 175 R HN 0.181 nan 8.270 nan 0.000 0.489 176 L N 1.267 122.405 121.223 -0.143 0.000 2.540 176 L HA 0.079 4.420 4.340 0.001 0.000 0.276 176 L C 1.166 177.968 176.870 -0.113 0.000 1.212 176 L CA 1.437 56.194 54.840 -0.138 0.000 0.893 176 L CB 0.449 42.445 42.059 -0.104 0.000 1.138 176 L HN 0.568 nan 8.230 nan 0.000 0.491 177 G N 1.893 110.627 108.800 -0.111 0.000 2.196 177 G HA2 -0.425 3.536 3.960 0.001 0.000 0.268 177 G HA3 -0.425 3.536 3.960 0.001 0.000 0.268 177 G C 0.872 175.718 174.900 -0.090 0.000 0.975 177 G CA 1.121 46.173 45.100 -0.080 0.000 0.648 177 G HN 0.996 nan 8.290 nan 0.000 0.538 178 T N -2.834 111.646 114.554 -0.123 0.000 3.054 178 T HA 0.317 4.668 4.350 0.001 0.000 0.259 178 T C 1.407 176.038 174.700 -0.115 0.000 1.092 178 T CA 1.330 63.361 62.100 -0.115 0.000 1.121 178 T CB 0.048 68.839 68.868 -0.129 0.000 0.912 178 T HN 0.651 nan 8.240 nan 0.000 0.489 179 K N 0.041 120.354 120.400 -0.145 0.000 3.529 179 K HA -0.135 4.185 4.320 0.001 0.000 0.313 179 K C 0.984 177.546 176.600 -0.062 0.000 1.316 179 K CA 1.085 57.315 56.287 -0.095 0.000 0.988 179 K CB -2.115 30.360 32.500 -0.043 0.000 1.252 179 K HN 0.450 nan 8.250 nan 0.000 0.438 180 S N -0.368 115.223 115.700 -0.180 0.000 2.593 180 S HA 0.505 4.975 4.470 0.001 0.000 0.236 180 S C 0.294 174.556 174.600 -0.565 0.000 0.991 180 S CA 0.017 58.102 58.200 -0.190 0.000 0.963 180 S CB 1.432 64.562 63.200 -0.117 0.000 0.865 180 S HN 0.725 nan 8.310 nan 0.000 0.488 181 G N 0.731 108.926 108.800 -1.007 0.000 2.335 181 G HA2 0.123 4.084 3.960 0.001 0.000 0.592 181 G HA3 0.123 4.084 3.960 0.001 0.000 0.592 181 G C -1.192 173.335 174.900 -0.622 0.000 1.442 181 G CA -1.206 43.156 45.100 -1.230 0.000 0.976 181 G HN 0.108 nan 8.290 nan 0.000 0.652 182 Y N 0.239 120.269 120.300 -0.449 0.000 2.385 182 Y HA 0.339 4.890 4.550 0.001 0.000 0.346 182 Y C 1.205 176.965 175.900 -0.234 0.000 1.270 182 Y CA 0.445 58.353 58.100 -0.321 0.000 1.472 182 Y CB 0.678 38.944 38.460 -0.325 0.000 1.354 182 Y HN 0.451 nan 8.280 nan 0.000 0.611 183 D N 1.036 121.434 120.400 -0.003 0.000 2.470 183 D HA 0.013 4.654 4.640 0.001 0.000 0.226 183 D C 1.004 177.287 176.300 -0.029 0.000 1.196 183 D CA 0.142 54.125 54.000 -0.030 0.000 0.979 183 D CB 0.321 41.104 40.800 -0.028 0.000 1.059 183 D HN 0.746 nan 8.370 nan 0.000 0.515 184 T N -0.040 114.501 114.554 -0.021 0.000 2.904 184 T HA -0.152 4.199 4.350 0.001 0.000 0.267 184 T C 1.527 176.229 174.700 0.003 0.000 1.059 184 T CA 0.769 62.857 62.100 -0.021 0.000 1.137 184 T CB -0.011 68.851 68.868 -0.010 0.000 0.879 184 T HN 0.444 nan 8.240 nan 0.000 0.467 185 E N 0.582 120.801 120.200 0.032 0.000 2.077 185 E HA -0.155 4.196 4.350 0.001 0.000 0.193 185 E C 2.218 178.864 176.600 0.077 0.000 0.989 185 E CA 1.045 57.496 56.400 0.085 0.000 0.800 185 E CB -0.265 29.509 29.700 0.124 0.000 0.746 185 E HN 0.588 nan 8.360 nan 0.000 0.452 186 M N 0.510 120.090 119.600 -0.034 0.000 2.132 186 M HA -0.132 4.349 4.480 0.001 0.000 0.263 186 M C 2.114 178.309 176.300 -0.174 0.000 1.065 186 M CA 1.297 56.389 55.300 -0.346 0.000 1.122 186 M CB -0.091 32.256 32.600 -0.421 0.000 1.365 186 M HN 0.163 nan 8.290 nan 0.000 0.411 187 I N 0.031 120.537 120.570 -0.106 0.000 2.208 187 I HA -0.335 3.835 4.170 0.001 0.000 0.245 187 I C 2.357 178.452 176.117 -0.037 0.000 1.097 187 I CA 1.457 62.705 61.300 -0.086 0.000 1.363 187 I CB -0.460 37.478 38.000 -0.103 0.000 1.051 187 I HN 0.315 nan 8.210 nan 0.000 0.413 188 R N -0.348 120.156 120.500 0.007 0.000 2.148 188 R HA -0.111 4.229 4.340 0.001 0.000 0.223 188 R C 2.234 178.573 176.300 0.065 0.000 1.088 188 R CA 1.084 57.204 56.100 0.033 0.000 0.985 188 R CB -0.283 30.050 30.300 0.055 0.000 0.880 188 R HN 0.278 nan 8.270 nan 0.000 0.451 189 F N 0.633 120.535 119.950 -0.079 0.000 2.128 189 F HA -0.132 4.396 4.527 0.001 0.000 0.295 189 F C 1.837 177.586 175.800 -0.085 0.000 1.100 189 F CA 1.160 59.122 58.000 -0.064 0.000 1.260 189 F CB -0.053 38.870 39.000 -0.127 0.000 1.009 189 F HN -0.298 nan 8.300 nan 0.000 0.476 190 V N 0.556 120.429 119.914 -0.069 0.000 2.719 190 V HA -0.160 3.960 4.120 0.001 0.000 0.252 190 V C 2.375 178.380 176.094 -0.147 0.000 1.065 190 V CA 1.533 63.745 62.300 -0.147 0.000 1.086 190 V CB -0.682 31.103 31.823 -0.063 0.000 0.700 190 V HN 0.226 nan 8.190 nan 0.000 0.467 191 R N 1.861 122.299 120.500 -0.104 0.000 2.103 191 R HA -0.136 4.204 4.340 0.001 0.000 0.242 191 R C -0.376 175.869 176.300 -0.092 0.000 1.142 191 R CA 2.259 58.310 56.100 -0.081 0.000 0.960 191 R CB -1.534 28.736 30.300 -0.049 0.000 0.858 191 R HN 0.468 nan 8.270 nan 0.000 0.439 192 P HA 0.023 nan 4.420 nan 0.000 0.249 192 P C 0.554 177.780 177.300 -0.123 0.000 1.229 192 P CA 0.766 63.803 63.100 -0.105 0.000 0.788 192 P CB 0.187 31.826 31.700 -0.101 0.000 1.072 193 L N -1.641 119.488 121.223 -0.156 0.000 2.477 193 L HA 0.168 4.508 4.340 0.001 0.000 0.220 193 L C 1.120 177.928 176.870 -0.104 0.000 1.106 193 L CA 0.718 55.469 54.840 -0.149 0.000 0.851 193 L CB -0.055 41.883 42.059 -0.201 0.000 0.994 193 L HN 0.006 nan 8.230 nan 0.000 0.462 194 T N -1.485 113.013 114.554 -0.094 0.000 2.923 194 T HA 0.249 4.600 4.350 0.001 0.000 0.311 194 T C 0.604 175.264 174.700 -0.068 0.000 1.183 194 T CA -0.177 61.875 62.100 -0.081 0.000 1.020 194 T CB 1.695 70.509 68.868 -0.090 0.000 1.165 194 T HN 0.124 nan 8.240 nan 0.000 0.482 195 T N 1.961 116.480 114.554 -0.059 0.000 3.069 195 T HA 0.382 4.733 4.350 0.001 0.000 0.252 195 T C 0.941 175.612 174.700 -0.047 0.000 1.053 195 T CA -0.246 61.825 62.100 -0.048 0.000 0.964 195 T CB -0.362 68.481 68.868 -0.041 0.000 1.005 195 T HN 0.469 nan 8.240 nan 0.000 0.532 196 L N 2.071 123.260 121.223 -0.057 0.000 2.483 196 L HA 0.283 4.623 4.340 0.001 0.000 0.276 196 L C -2.126 174.715 176.870 -0.049 0.000 1.213 196 L CA -2.039 52.768 54.840 -0.055 0.000 0.843 196 L CB -0.049 41.967 42.059 -0.071 0.000 1.107 196 L HN 0.007 nan 8.230 nan 0.000 0.487 197 P HA 0.081 nan 4.420 nan 0.000 0.265 197 P C -0.764 176.508 177.300 -0.045 0.000 1.193 197 P CA 0.414 63.494 63.100 -0.033 0.000 0.765 197 P CB 0.362 32.047 31.700 -0.024 0.000 0.823 198 I N 4.269 124.813 120.570 -0.044 0.000 2.362 198 I HA 0.345 4.515 4.170 0.001 0.000 0.289 198 I C 0.185 176.263 176.117 -0.065 0.000 0.994 198 I CA -0.658 60.601 61.300 -0.067 0.000 1.158 198 I CB 1.068 39.023 38.000 -0.075 0.000 1.315 198 I HN 0.121 nan 8.210 nan 0.000 0.451 199 I N 5.953 126.467 120.570 -0.094 0.000 2.312 199 I HA 0.411 4.582 4.170 0.001 0.000 0.290 199 I C 0.622 176.636 176.117 -0.171 0.000 1.008 199 I CA -0.418 60.822 61.300 -0.101 0.000 1.226 199 I CB 1.470 39.421 38.000 -0.083 0.000 1.371 199 I HN 0.593 nan 8.210 nan 0.000 0.468 200 A N 5.520 128.181 122.820 -0.265 0.000 2.440 200 A HA 0.370 4.691 4.320 0.001 0.000 0.251 200 A C -0.658 176.842 177.584 -0.141 0.000 1.089 200 A CA 0.294 52.112 52.037 -0.365 0.000 0.779 200 A CB 0.017 18.520 19.000 -0.828 0.000 1.022 200 A HN 0.748 nan 8.150 nan 0.000 0.492 201 H N 0.747 119.766 119.070 -0.085 0.000 2.771 201 H HA 0.665 5.222 4.556 0.001 0.000 0.361 201 H C -0.766 174.630 175.328 0.113 0.000 1.108 201 H CA -0.456 55.640 56.048 0.079 0.000 1.201 201 H CB 0.836 30.604 29.762 0.010 0.000 1.681 201 H HN 0.877 nan 8.280 nan 0.000 0.534 202 R N 2.374 122.694 120.500 -0.300 0.000 1.018 202 R HA 0.171 4.512 4.340 0.001 0.000 0.429 202 R C 0.537 176.591 176.300 -0.411 0.000 1.320 202 R CA 1.129 56.966 56.100 -0.438 0.000 0.762 202 R CB -1.352 28.753 30.300 -0.326 0.000 2.713 202 R HN 1.309 nan 8.270 nan 0.000 0.517 203 G N 0.463 108.962 108.800 -0.501 0.000 2.428 203 G HA2 0.033 3.993 3.960 0.001 0.000 0.199 203 G HA3 0.033 3.993 3.960 0.001 0.000 0.199 203 G C 0.261 174.763 174.900 -0.662 0.000 1.005 203 G CA -0.121 44.666 45.100 -0.523 0.000 0.671 203 G HN 1.380 nan 8.290 nan 0.000 0.485 204 A N 0.736 122.971 122.820 -0.974 0.000 2.546 204 A HA 0.581 4.901 4.320 0.001 0.000 0.243 204 A C 1.475 178.927 177.584 -0.220 0.000 1.063 204 A CA 1.734 53.296 52.037 -0.793 0.000 0.757 204 A CB 0.474 18.840 19.000 -1.057 0.000 0.991 204 A HN 1.774 nan 8.150 nan 0.000 0.503 205 G N 1.455 110.369 108.800 0.191 0.000 2.626 205 G HA2 0.340 4.300 3.960 0.001 0.000 0.193 205 G HA3 0.340 4.300 3.960 0.001 0.000 0.193 205 G C 0.238 175.121 174.900 -0.029 0.000 1.195 205 G CA 0.426 45.573 45.100 0.078 0.000 0.864 205 G HN 0.941 nan 8.290 nan 0.000 0.790 206 K N -0.872 119.414 120.400 -0.190 0.000 2.533 206 K HA 0.547 4.868 4.320 0.001 0.000 0.272 206 K C 0.664 177.181 176.600 -0.139 0.000 0.985 206 K CA -0.909 55.224 56.287 -0.256 0.000 0.876 206 K CB 1.166 33.425 32.500 -0.402 0.000 1.452 206 K HN -0.108 nan 8.250 nan 0.000 0.439 207 M N 0.880 120.387 119.600 -0.156 0.000 2.108 207 M HA -0.218 4.263 4.480 0.001 0.000 0.257 207 M C 1.160 177.404 176.300 -0.093 0.000 1.071 207 M CA 2.104 57.302 55.300 -0.169 0.000 1.093 207 M CB -0.457 31.826 32.600 -0.528 0.000 1.345 207 M HN 0.729 nan 8.290 nan 0.000 0.403 208 E N -0.596 119.435 120.200 -0.281 0.000 2.160 208 E HA -0.190 4.160 4.350 0.001 0.000 0.195 208 E C 1.610 178.301 176.600 0.152 0.000 0.991 208 E CA 1.306 57.673 56.400 -0.055 0.000 0.810 208 E CB -0.451 29.185 29.700 -0.106 0.000 0.742 208 E HN 0.641 nan 8.360 nan 0.000 0.466 209 H N -1.351 117.782 119.070 0.105 0.000 2.387 209 H HA -0.117 4.439 4.556 0.001 0.000 0.299 209 H C 1.504 176.896 175.328 0.107 0.000 1.099 209 H CA 0.991 57.071 56.048 0.053 0.000 1.315 209 H CB -0.113 29.577 29.762 -0.120 0.000 1.380 209 H HN 0.168 nan 8.280 nan 0.000 0.513 210 F N -0.036 120.052 119.950 0.230 0.000 2.186 210 F HA -0.153 4.375 4.527 0.001 0.000 0.299 210 F C 2.344 178.133 175.800 -0.018 0.000 1.090 210 F CA 0.417 58.447 58.000 0.050 0.000 1.307 210 F CB -0.173 38.916 39.000 0.149 0.000 1.019 210 F HN 0.112 nan 8.300 nan 0.000 0.489 211 L N 0.598 122.076 121.223 0.424 0.000 2.046 211 L HA -0.186 4.154 4.340 0.001 0.000 0.208 211 L C 2.016 179.030 176.870 0.241 0.000 1.077 211 L CA 1.891 56.971 54.840 0.401 0.000 0.747 211 L CB -0.808 41.504 42.059 0.422 0.000 0.896 211 L HN 0.125 nan 8.230 nan 0.000 0.432 212 E N -0.397 119.908 120.200 0.174 0.000 2.110 212 E HA -0.184 4.166 4.350 0.001 0.000 0.193 212 E C 2.177 178.789 176.600 0.019 0.000 0.988 212 E CA 1.101 57.563 56.400 0.103 0.000 0.804 212 E CB -0.303 29.464 29.700 0.110 0.000 0.745 212 E HN 0.674 nan 8.360 nan 0.000 0.458 213 A N 0.594 123.348 122.820 -0.110 0.000 1.930 213 A HA -0.141 4.180 4.320 0.001 0.000 0.217 213 A C 1.769 179.219 177.584 -0.224 0.000 1.175 213 A CA 1.011 52.862 52.037 -0.310 0.000 0.627 213 A CB -0.531 18.000 19.000 -0.783 0.000 0.815 213 A HN 0.142 nan 8.150 nan 0.000 0.443 214 F N 0.094 120.043 119.950 -0.000 0.000 2.146 214 F HA -0.022 4.506 4.527 0.001 0.000 0.298 214 F C 2.086 177.895 175.800 0.016 0.000 1.096 214 F CA 0.683 58.692 58.000 0.015 0.000 1.275 214 F CB -0.912 38.124 39.000 0.061 0.000 1.008 214 F HN 0.072 nan 8.300 nan 0.000 0.480 215 L N -0.313 121.030 121.223 0.199 0.000 2.079 215 L HA -0.207 4.133 4.340 0.001 0.000 0.210 215 L C 2.587 179.500 176.870 0.071 0.000 1.081 215 L CA 1.174 56.084 54.840 0.116 0.000 0.752 215 L CB -1.000 41.118 42.059 0.098 0.000 0.896 215 L HN 0.146 nan 8.230 nan 0.000 0.433 216 A N -0.660 122.188 122.820 0.046 0.000 2.121 216 A HA 0.103 4.423 4.320 0.001 0.000 0.218 216 A C 1.823 179.414 177.584 0.012 0.000 1.154 216 A CA 1.329 53.375 52.037 0.015 0.000 0.679 216 A CB -0.394 18.595 19.000 -0.019 0.000 0.795 216 A HN 0.576 nan 8.150 nan 0.000 0.458 217 G N -2.943 105.880 108.800 0.038 0.000 2.205 217 G HA2 0.231 4.192 3.960 0.001 0.000 0.180 217 G HA3 0.231 4.192 3.960 0.001 0.000 0.180 217 G C 0.362 175.285 174.900 0.039 0.000 1.004 217 G CA 0.076 45.195 45.100 0.031 0.000 0.670 217 G HN 1.427 nan 8.290 nan 0.000 0.496 218 A N 0.378 123.225 122.820 0.045 0.000 2.445 218 A HA 0.535 4.855 4.320 0.001 0.000 0.242 218 A C 1.046 178.754 177.584 0.207 0.000 1.075 218 A CA 0.935 53.000 52.037 0.046 0.000 0.777 218 A CB 0.304 19.233 19.000 -0.118 0.000 1.013 218 A HN 0.206 nan 8.150 nan 0.000 0.493 219 D N 0.213 120.693 120.400 0.134 0.000 2.355 219 D HA 0.330 4.970 4.640 0.001 0.000 0.206 219 D C 0.512 176.935 176.300 0.206 0.000 1.010 219 D CA 1.340 55.415 54.000 0.126 0.000 0.875 219 D CB 0.459 41.281 40.800 0.036 0.000 0.966 219 D HN 0.669 nan 8.370 nan 0.000 0.512 220 A N 0.312 123.280 122.820 0.247 0.000 2.556 220 A HA 0.729 5.049 4.320 0.001 0.000 0.294 220 A C -1.510 176.162 177.584 0.148 0.000 1.091 220 A CA -0.555 51.652 52.037 0.283 0.000 0.704 220 A CB 2.051 21.122 19.000 0.120 0.000 1.300 220 A HN 0.018 nan 8.150 nan 0.000 0.406 221 A N 1.210 124.137 122.820 0.179 0.000 2.335 221 A HA 0.684 5.005 4.320 0.001 0.000 0.304 221 A C -0.426 177.277 177.584 0.198 0.000 1.118 221 A CA -0.511 51.472 52.037 -0.091 0.000 0.757 221 A CB 0.810 19.599 19.000 -0.351 0.000 1.188 221 A HN 0.788 nan 8.150 nan 0.000 0.460 222 K N 2.027 122.503 120.400 0.127 0.000 2.156 222 K HA 0.745 5.066 4.320 0.001 0.000 0.271 222 K C -0.305 176.494 176.600 0.332 0.000 0.995 222 K CA -0.100 56.301 56.287 0.190 0.000 0.890 222 K CB 1.252 33.730 32.500 -0.037 0.000 1.073 222 K HN 0.949 nan 8.250 nan 0.000 0.454 223 A N 3.257 126.236 122.820 0.265 0.000 2.567 223 A HA 0.554 4.874 4.320 0.001 0.000 0.289 223 A C -1.288 176.233 177.584 -0.105 0.000 1.177 223 A CA -0.542 51.508 52.037 0.022 0.000 0.694 223 A CB 1.301 20.133 19.000 -0.281 0.000 1.292 223 A HN 0.858 nan 8.150 nan 0.000 0.425 224 D N -1.569 118.650 120.400 -0.300 0.000 2.614 224 D HA 0.077 4.718 4.640 0.001 0.000 0.129 224 D C 1.640 177.472 176.300 -0.780 0.000 1.441 224 D CA 0.810 54.577 54.000 -0.389 0.000 1.519 224 D CB -0.487 40.332 40.800 0.032 0.000 1.929 224 D HN 0.589 nan 8.370 nan 0.000 0.204 225 S N 1.163 116.662 115.700 -0.335 0.000 2.383 225 S HA -0.214 4.257 4.470 0.001 0.000 0.229 225 S C 2.272 176.742 174.600 -0.217 0.000 1.030 225 S CA 1.827 59.876 58.200 -0.252 0.000 1.002 225 S CB -1.253 62.026 63.200 0.131 0.000 0.829 225 S HN 0.453 nan 8.310 nan 0.000 0.467 226 V N -1.875 117.878 119.914 -0.268 0.000 2.594 226 V HA -0.022 4.099 4.120 0.001 0.000 0.253 226 V C 2.073 178.083 176.094 -0.140 0.000 1.069 226 V CA 1.311 63.486 62.300 -0.207 0.000 1.082 226 V CB -1.418 30.233 31.823 -0.287 0.000 0.680 226 V HN 0.362 nan 8.190 nan 0.000 0.469 227 F N 1.348 121.221 119.950 -0.128 0.000 2.188 227 F HA 0.197 4.724 4.527 0.001 0.000 0.289 227 F C 2.566 178.469 175.800 0.172 0.000 1.082 227 F CA 1.186 59.191 58.000 0.009 0.000 1.282 227 F CB -1.459 37.470 39.000 -0.118 0.000 1.060 227 F HN 0.201 nan 8.300 nan 0.000 0.493 228 H N -1.534 117.679 119.070 0.238 0.000 2.390 228 H HA -0.177 4.379 4.556 0.001 0.000 0.298 228 H C 1.110 176.286 175.328 -0.253 0.000 1.106 228 H CA 1.541 57.565 56.048 -0.040 0.000 1.297 228 H CB -0.302 29.156 29.762 -0.506 0.000 1.375 228 H HN 0.102 nan 8.280 nan 0.000 0.509 229 F N -0.016 120.040 119.950 0.176 0.000 2.660 229 F HA 0.247 4.774 4.527 0.001 0.000 0.302 229 F C 0.612 176.401 175.800 -0.019 0.000 1.103 229 F CA -0.344 57.681 58.000 0.041 0.000 1.340 229 F CB -0.190 38.840 39.000 0.050 0.000 1.048 229 F HN -0.070 nan 8.300 nan 0.000 0.551 230 R N -0.172 120.381 120.500 0.089 0.000 3.610 230 R HA -0.288 4.053 4.340 0.001 0.000 0.274 230 R C 0.971 177.339 176.300 0.113 0.000 1.123 230 R CA 0.899 57.043 56.100 0.073 0.000 0.747 230 R CB -2.224 28.014 30.300 -0.104 0.000 1.149 230 R HN 0.376 nan 8.270 nan 0.000 0.471 231 E N 0.267 120.542 120.200 0.125 0.000 2.150 231 E HA -0.006 4.345 4.350 0.001 0.000 0.193 231 E C 0.550 177.203 176.600 0.089 0.000 0.985 231 E CA 0.941 57.392 56.400 0.086 0.000 0.814 231 E CB 0.192 29.930 29.700 0.062 0.000 0.752 231 E HN 0.421 nan 8.360 nan 0.000 0.466 232 I N 0.793 121.452 120.570 0.149 0.000 2.466 232 I HA 0.168 4.339 4.170 0.001 0.000 0.289 232 I C -0.834 175.449 176.117 0.276 0.000 1.026 232 I CA -0.930 60.477 61.300 0.178 0.000 1.078 232 I CB 1.951 40.060 38.000 0.182 0.000 1.249 232 I HN -0.136 nan 8.210 nan 0.000 0.429 233 D N 4.312 124.822 120.400 0.184 0.000 2.312 233 D HA 0.133 4.773 4.640 0.001 0.000 0.252 233 D C 1.029 177.381 176.300 0.087 0.000 1.150 233 D CA -0.351 53.755 54.000 0.177 0.000 0.870 233 D CB 1.887 42.765 40.800 0.131 0.000 1.153 233 D HN 0.396 nan 8.370 nan 0.000 0.457 234 V N 4.802 124.715 119.914 -0.002 0.000 2.407 234 V HA -0.144 3.976 4.120 0.001 0.000 0.248 234 V C 2.148 178.174 176.094 -0.114 0.000 1.055 234 V CA 1.303 63.493 62.300 -0.182 0.000 1.049 234 V CB -0.477 31.049 31.823 -0.495 0.000 0.662 234 V HN 0.579 nan 8.190 nan 0.000 0.455 235 R N 0.562 121.024 120.500 -0.063 0.000 2.073 235 R HA -0.135 4.206 4.340 0.001 0.000 0.234 235 R C 2.290 178.588 176.300 -0.002 0.000 1.134 235 R CA 2.443 58.520 56.100 -0.038 0.000 0.952 235 R CB -0.855 29.436 30.300 -0.015 0.000 0.850 235 R HN 0.778 nan 8.270 nan 0.000 0.433 236 E N 0.096 120.311 120.200 0.024 0.000 2.072 236 E HA -0.186 4.165 4.350 0.001 0.000 0.191 236 E C 1.930 178.573 176.600 0.073 0.000 0.985 236 E CA 0.981 57.413 56.400 0.054 0.000 0.801 236 E CB -0.223 29.512 29.700 0.058 0.000 0.750 236 E HN 0.068 nan 8.360 nan 0.000 0.452 237 L N 1.954 123.193 121.223 0.026 0.000 1.971 237 L HA -0.246 4.095 4.340 0.001 0.000 0.215 237 L C 1.958 178.868 176.870 0.067 0.000 1.072 237 L CA 1.986 56.829 54.840 0.005 0.000 0.758 237 L CB -0.303 41.671 42.059 -0.143 0.000 0.889 237 L HN -0.100 nan 8.230 nan 0.000 0.433 238 K N -0.609 119.794 120.400 0.006 0.000 2.152 238 K HA -0.185 4.135 4.320 0.001 0.000 0.206 238 K C 1.895 178.515 176.600 0.032 0.000 1.048 238 K CA 1.856 58.151 56.287 0.013 0.000 0.933 238 K CB -0.136 32.343 32.500 -0.035 0.000 0.721 238 K HN 0.571 nan 8.250 nan 0.000 0.447 239 E N -0.463 119.763 120.200 0.043 0.000 2.152 239 E HA -0.195 4.156 4.350 0.001 0.000 0.192 239 E C 1.817 178.440 176.600 0.039 0.000 0.983 239 E CA 0.786 57.202 56.400 0.026 0.000 0.818 239 E CB -0.169 29.547 29.700 0.027 0.000 0.758 239 E HN 0.362 nan 8.360 nan 0.000 0.467 240 Y N 1.984 122.297 120.300 0.021 0.000 2.145 240 Y HA -0.215 4.336 4.550 0.001 0.000 0.286 240 Y C 2.048 178.026 175.900 0.130 0.000 1.145 240 Y CA 1.420 59.571 58.100 0.085 0.000 1.148 240 Y CB -0.183 38.347 38.460 0.117 0.000 0.981 240 Y HN -0.084 nan 8.280 nan 0.000 0.507 241 L N 0.089 121.403 121.223 0.152 0.000 2.017 241 L HA -0.225 4.115 4.340 0.001 0.000 0.208 241 L C 2.519 179.370 176.870 -0.032 0.000 1.073 241 L CA 1.939 56.848 54.840 0.115 0.000 0.745 241 L CB -0.548 41.635 42.059 0.207 0.000 0.894 241 L HN 0.123 nan 8.230 nan 0.000 0.432 242 K N 0.736 121.100 120.400 -0.059 0.000 2.097 242 K HA -0.224 4.097 4.320 0.001 0.000 0.206 242 K C 2.149 178.652 176.600 -0.161 0.000 1.049 242 K CA 1.382 57.613 56.287 -0.092 0.000 0.933 242 K CB -0.061 32.396 32.500 -0.073 0.000 0.717 242 K HN 0.050 nan 8.250 nan 0.000 0.442 243 K N -0.563 119.681 120.400 -0.260 0.000 2.097 243 K HA -0.166 4.155 4.320 0.001 0.000 0.206 243 K C 0.744 176.987 176.600 -0.596 0.000 1.049 243 K CA 1.396 57.420 56.287 -0.438 0.000 0.933 243 K CB -0.037 32.135 32.500 -0.548 0.000 0.717 243 K HN 0.362 nan 8.250 nan 0.000 0.442 244 H N -1.249 117.682 119.070 -0.232 0.000 2.507 244 H HA 0.184 4.740 4.556 0.001 0.000 0.294 244 H C 0.779 176.051 175.328 -0.093 0.000 1.064 244 H CA 0.653 56.592 56.048 -0.183 0.000 1.138 244 H CB 0.950 30.544 29.762 -0.280 0.000 1.515 244 H HN 0.557 nan 8.280 nan 0.000 0.547 245 G N 0.815 109.588 108.800 -0.044 0.000 2.157 245 G HA2 -0.280 3.680 3.960 0.001 0.000 0.239 245 G HA3 -0.280 3.680 3.960 0.001 0.000 0.239 245 G C 0.230 175.114 174.900 -0.026 0.000 0.982 245 G CA 0.204 45.285 45.100 -0.031 0.000 0.650 245 G HN 0.228 nan 8.290 nan 0.000 0.527 246 V N 1.063 120.965 119.914 -0.021 0.000 2.555 246 V HA 0.363 4.484 4.120 0.001 0.000 0.286 246 V C 0.775 176.802 176.094 -0.113 0.000 1.044 246 V CA -0.264 61.998 62.300 -0.063 0.000 1.026 246 V CB 1.531 33.339 31.823 -0.024 0.000 0.981 246 V HN 0.398 nan 8.190 nan 0.000 0.480 247 N N 4.915 123.523 118.700 -0.154 0.000 2.555 247 N HA 0.322 5.062 4.740 0.001 0.000 0.244 247 N C -0.701 174.708 175.510 -0.168 0.000 1.114 247 N CA -0.197 52.772 53.050 -0.135 0.000 0.963 247 N CB 0.519 38.939 38.487 -0.112 0.000 1.276 247 N HN 0.576 nan 8.380 nan 0.000 0.510 248 V N 1.007 120.842 119.914 -0.131 0.000 2.864 248 V HA 0.653 4.774 4.120 0.001 0.000 0.314 248 V C 0.156 176.202 176.094 -0.080 0.000 1.073 248 V CA -1.274 60.956 62.300 -0.117 0.000 0.956 248 V CB 1.707 33.480 31.823 -0.083 0.000 1.023 248 V HN 0.313 nan 8.190 nan 0.000 0.435 249 R N 2.357 122.816 120.500 -0.068 0.000 2.298 249 R HA 0.690 5.031 4.340 0.001 0.000 0.310 249 R C -0.692 175.576 176.300 -0.053 0.000 1.068 249 R CA -0.227 55.840 56.100 -0.056 0.000 0.957 249 R CB 0.910 31.180 30.300 -0.049 0.000 1.003 249 R HN 0.720 nan 8.270 nan 0.000 0.454 250 L N 0.000 121.194 121.223 -0.048 0.000 2.949 250 L HA 0.000 4.341 4.340 0.001 0.000 0.249 250 L CA 0.000 54.813 54.840 -0.045 0.000 0.813 250 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 250 L HN 0.000 nan 8.230 nan 0.000 0.502