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 2x9r_1_G DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEANRAY DATA SEQUENCE AHYRW 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.590 177.584 0.009 0.000 1.274 2 A CA 0.000 52.040 52.037 0.005 0.000 0.836 2 A CB 0.000 19.002 19.000 0.003 0.000 0.831 3 R N -0.313 120.193 120.500 0.010 0.000 2.223 3 R HA 0.162 4.502 4.340 0.000 0.000 0.198 3 R C 1.893 178.199 176.300 0.009 0.000 0.984 3 R CA 0.980 57.087 56.100 0.012 0.000 1.018 3 R CB 0.130 30.437 30.300 0.011 0.000 0.945 3 R HN 0.648 nan 8.270 nan 0.000 0.479 4 R N -0.299 120.205 120.500 0.006 0.000 1.981 4 R HA 0.148 4.488 4.340 0.000 0.000 0.207 4 R C 0.365 176.667 176.300 0.004 0.000 1.375 4 R CA 0.049 56.152 56.100 0.005 0.000 1.068 4 R CB -0.256 30.046 30.300 0.003 0.000 0.890 4 R HN -0.165 nan 8.270 nan 0.000 0.481 5 R N 1.590 122.092 120.500 0.002 0.000 2.641 5 R HA 0.078 4.418 4.340 0.000 0.000 0.269 5 R C 0.590 176.889 176.300 -0.001 0.000 1.074 5 R CA 0.272 56.372 56.100 0.000 0.000 1.133 5 R CB 0.296 30.596 30.300 -0.001 0.000 1.029 5 R HN 0.163 nan 8.270 nan 0.000 0.488 6 R N 2.197 122.696 120.500 -0.002 0.000 2.823 6 R HA 0.176 4.516 4.340 0.000 0.000 0.250 6 R C -0.291 176.004 176.300 -0.008 0.000 1.332 6 R CA 0.618 56.715 56.100 -0.005 0.000 1.259 6 R CB -0.643 29.654 30.300 -0.006 0.000 1.225 6 R HN 0.793 nan 8.270 nan 0.000 0.545 7 A N 0.624 123.440 122.820 -0.007 0.000 6.596 7 A HA -0.283 4.037 4.320 0.000 0.000 0.279 7 A C -0.309 177.269 177.584 -0.010 0.000 2.046 7 A CA 1.101 53.133 52.037 -0.009 0.000 0.800 7 A CB -0.523 18.470 19.000 -0.012 0.000 1.077 7 A HN 0.590 nan 8.150 nan 0.000 0.403 8 E N -1.869 118.325 120.200 -0.011 0.000 2.292 8 E HA 0.576 4.926 4.350 0.000 0.000 0.272 8 E C -0.892 175.700 176.600 -0.014 0.000 0.881 8 E CA -0.135 56.258 56.400 -0.011 0.000 0.754 8 E CB 1.870 31.565 29.700 -0.008 0.000 1.201 8 E HN 1.186 nan 8.360 nan 0.000 0.425 9 V N 5.483 125.388 119.914 -0.015 0.000 2.302 9 V HA 0.223 4.343 4.120 0.000 0.000 0.244 9 V C 1.042 177.127 176.094 -0.014 0.000 1.160 9 V CA -0.237 62.053 62.300 -0.017 0.000 1.127 9 V CB -0.604 31.209 31.823 -0.018 0.000 1.253 9 V HN 0.592 nan 8.190 nan 0.000 0.496 10 R N 3.001 123.492 120.500 -0.015 0.000 2.644 10 R HA -0.061 4.279 4.340 0.000 0.000 0.265 10 R C 0.193 176.487 176.300 -0.011 0.000 0.985 10 R CA 0.220 56.313 56.100 -0.012 0.000 1.097 10 R CB 0.321 30.612 30.300 -0.014 0.000 0.931 10 R HN 0.673 nan 8.270 nan 0.000 0.419 11 Q N 2.745 122.541 119.800 -0.007 0.000 2.241 11 Q HA 0.331 4.671 4.340 0.000 0.000 0.254 11 Q C -1.038 174.961 176.000 -0.002 0.000 0.917 11 Q CA -0.306 55.495 55.803 -0.003 0.000 0.919 11 Q CB 1.446 30.183 28.738 0.000 0.000 1.237 11 Q HN 0.521 nan 8.270 nan 0.000 0.434 12 L N 3.218 124.442 121.223 0.001 0.000 2.264 12 L HA 0.360 4.700 4.340 0.000 0.000 0.289 12 L C 0.090 176.967 176.870 0.011 0.000 1.044 12 L CA -0.530 54.312 54.840 0.003 0.000 0.807 12 L CB 1.263 43.324 42.059 0.004 0.000 1.192 12 L HN 0.589 nan 8.230 nan 0.000 0.425 13 Q N 5.450 125.258 119.800 0.013 0.000 2.304 13 Q HA 0.246 4.586 4.340 0.000 0.000 0.260 13 Q C -2.218 173.801 176.000 0.031 0.000 0.965 13 Q CA -1.524 54.292 55.803 0.021 0.000 0.898 13 Q CB 1.030 29.780 28.738 0.020 0.000 1.196 13 Q HN 0.296 nan 8.270 nan 0.000 0.402 14 P HA -0.153 nan 4.420 nan 0.000 0.266 14 P C -0.732 176.610 177.300 0.071 0.000 1.180 14 P CA 0.125 63.257 63.100 0.053 0.000 0.765 14 P CB 0.427 32.157 31.700 0.049 0.000 0.806 15 D N 1.234 121.693 120.400 0.098 0.000 2.370 15 D HA -0.052 4.588 4.640 0.000 0.000 0.235 15 D C 0.320 176.709 176.300 0.148 0.000 1.228 15 D CA 0.525 54.613 54.000 0.148 0.000 0.884 15 D CB 0.361 41.292 40.800 0.219 0.000 1.201 15 D HN 0.225 nan 8.370 nan 0.000 0.456 16 L N 2.003 123.336 121.223 0.185 0.000 3.062 16 L HA 0.219 4.559 4.340 0.000 0.000 0.255 16 L C 0.524 177.466 176.870 0.120 0.000 1.274 16 L CA -0.330 54.589 54.840 0.131 0.000 1.047 16 L CB 0.410 42.537 42.059 0.113 0.000 1.402 16 L HN 0.218 nan 8.230 nan 0.000 0.550 17 V N -2.522 117.493 119.914 0.169 0.000 3.887 17 V HA -0.054 4.066 4.120 0.000 0.000 0.171 17 V C 0.841 176.999 176.094 0.106 0.000 1.450 17 V CA 0.166 62.523 62.300 0.095 0.000 1.106 17 V CB 0.264 32.108 31.823 0.036 0.000 1.124 17 V HN 0.143 nan 8.190 nan 0.000 0.576 18 Y N 1.414 121.772 120.300 0.097 0.000 2.509 18 Y HA 0.509 5.059 4.550 0.000 0.000 0.270 18 Y C 1.914 177.847 175.900 0.055 0.000 1.103 18 Y CA 0.753 58.896 58.100 0.073 0.000 1.278 18 Y CB 0.379 38.901 38.460 0.103 0.000 1.087 18 Y HN 0.405 nan 8.280 nan 0.000 0.542 19 G N 0.886 109.814 108.800 0.213 0.000 2.198 19 G HA2 -0.261 3.699 3.960 0.000 0.000 0.257 19 G HA3 -0.261 3.699 3.960 0.000 0.000 0.257 19 G C -0.413 174.559 174.900 0.120 0.000 1.042 19 G CA 0.399 45.576 45.100 0.128 0.000 0.791 19 G HN 0.313 nan 8.290 nan 0.000 0.502 20 D N -0.010 120.475 120.400 0.142 0.000 2.256 20 D HA 0.417 5.057 4.640 0.000 0.000 0.240 20 D C 1.806 178.147 176.300 0.069 0.000 1.062 20 D CA 0.115 54.174 54.000 0.100 0.000 0.832 20 D CB 1.732 42.588 40.800 0.094 0.000 1.135 20 D HN 0.419 nan 8.370 nan 0.000 0.484 21 V N 2.638 122.586 119.914 0.056 0.000 3.383 21 V HA -0.022 4.098 4.120 0.000 0.000 0.272 21 V C 1.651 177.768 176.094 0.039 0.000 1.181 21 V CA 0.806 63.130 62.300 0.041 0.000 1.171 21 V CB -0.600 31.242 31.823 0.033 0.000 0.800 21 V HN 0.539 nan 8.190 nan 0.000 0.515 22 L N -0.957 120.299 121.223 0.055 0.000 2.500 22 L HA 0.264 4.604 4.340 0.000 0.000 0.219 22 L C 2.190 179.122 176.870 0.104 0.000 1.057 22 L CA 0.470 55.361 54.840 0.085 0.000 0.854 22 L CB 0.518 42.648 42.059 0.118 0.000 1.078 22 L HN 0.120 nan 8.230 nan 0.000 0.480 23 V N 0.553 120.471 119.914 0.007 0.000 3.186 23 V HA -0.191 3.929 4.120 0.000 0.000 0.270 23 V C 2.432 178.396 176.094 -0.217 0.000 1.149 23 V CA 1.979 64.153 62.300 -0.210 0.000 1.160 23 V CB -1.010 30.662 31.823 -0.252 0.000 0.758 23 V HN 0.726 nan 8.190 nan 0.000 0.516 24 T N -2.727 111.781 114.554 -0.076 0.000 3.004 24 T HA 0.138 4.488 4.350 0.000 0.000 0.243 24 T C 2.029 176.686 174.700 -0.072 0.000 1.020 24 T CA 0.766 62.816 62.100 -0.084 0.000 1.145 24 T CB -0.238 68.618 68.868 -0.021 0.000 0.876 24 T HN 0.347 nan 8.240 nan 0.000 0.449 25 A N 1.006 123.819 122.820 -0.011 0.000 1.997 25 A HA -0.010 4.310 4.320 0.000 0.000 0.221 25 A C 1.991 179.580 177.584 0.009 0.000 1.172 25 A CA 1.669 53.704 52.037 -0.003 0.000 0.645 25 A CB -1.162 17.851 19.000 0.021 0.000 0.813 25 A HN 0.544 nan 8.150 nan 0.000 0.454 26 F N 0.247 120.121 119.950 -0.126 0.000 2.234 26 F HA 0.031 4.558 4.527 0.000 0.000 0.296 26 F C 1.882 177.540 175.800 -0.236 0.000 1.089 26 F CA 0.923 58.835 58.000 -0.147 0.000 1.343 26 F CB -0.160 38.830 39.000 -0.016 0.000 1.040 26 F HN 0.173 nan 8.300 nan 0.000 0.498 27 I N 0.315 120.633 120.570 -0.420 0.000 2.252 27 I HA -0.315 3.855 4.170 0.000 0.000 0.245 27 I C 2.059 177.985 176.117 -0.317 0.000 1.102 27 I CA 1.062 62.082 61.300 -0.467 0.000 1.385 27 I CB -0.739 37.058 38.000 -0.339 0.000 1.064 27 I HN 0.138 nan 8.210 nan 0.000 0.414 28 N N 1.361 119.935 118.700 -0.210 0.000 2.132 28 N HA -0.197 4.543 4.740 0.000 0.000 0.191 28 N C 1.635 177.047 175.510 -0.163 0.000 1.015 28 N CA 1.281 54.243 53.050 -0.146 0.000 0.864 28 N CB -0.233 38.196 38.487 -0.097 0.000 1.006 28 N HN 0.371 nan 8.380 nan 0.000 0.430 29 K N 0.619 120.887 120.400 -0.220 0.000 2.288 29 K HA 0.065 4.385 4.320 0.000 0.000 0.201 29 K C 1.478 177.939 176.600 -0.231 0.000 1.048 29 K CA 0.347 56.510 56.287 -0.206 0.000 0.956 29 K CB 0.144 32.519 32.500 -0.208 0.000 0.746 29 K HN 0.270 nan 8.250 nan 0.000 0.461 30 I N 0.242 120.627 120.570 -0.308 0.000 3.793 30 I HA 0.113 4.283 4.170 0.000 0.000 0.315 30 I C 0.886 176.911 176.117 -0.154 0.000 1.275 30 I CA 0.055 61.204 61.300 -0.252 0.000 1.214 30 I CB -0.944 36.864 38.000 -0.320 0.000 1.018 30 I HN 0.062 nan 8.210 nan 0.000 0.439 31 M N 2.915 122.433 119.600 -0.137 0.000 2.201 31 M HA 0.227 4.707 4.480 0.000 0.000 0.345 31 M C -0.203 176.059 176.300 -0.064 0.000 1.352 31 M CA -0.003 55.244 55.300 -0.089 0.000 1.218 31 M CB 0.132 32.683 32.600 -0.082 0.000 1.512 31 M HN 0.025 nan 8.290 nan 0.000 0.447 32 R N 4.646 125.116 120.500 -0.050 0.000 2.229 32 R HA 0.234 4.574 4.340 0.000 0.000 0.328 32 R C -0.460 175.824 176.300 -0.027 0.000 1.009 32 R CA -0.453 55.625 56.100 -0.036 0.000 0.864 32 R CB 0.675 30.956 30.300 -0.030 0.000 1.085 32 R HN 0.779 nan 8.270 nan 0.000 0.453 33 D N 1.928 122.314 120.400 -0.024 0.000 3.068 33 D HA -0.151 4.489 4.640 0.000 0.000 0.218 33 D C 0.715 177.004 176.300 -0.017 0.000 1.145 33 D CA 1.363 55.353 54.000 -0.018 0.000 0.896 33 D CB -1.138 39.654 40.800 -0.013 0.000 1.105 33 D HN 1.073 nan 8.370 nan 0.000 0.423 34 G N 0.406 109.193 108.800 -0.023 0.000 2.168 34 G HA2 -0.387 3.573 3.960 0.000 0.000 0.257 34 G HA3 -0.387 3.573 3.960 0.000 0.000 0.257 34 G C 0.231 175.121 174.900 -0.017 0.000 0.997 34 G CA 0.766 45.854 45.100 -0.021 0.000 0.708 34 G HN 0.454 nan 8.290 nan 0.000 0.520 35 K N 0.246 120.635 120.400 -0.018 0.000 2.180 35 K HA 0.275 4.595 4.320 0.000 0.000 0.250 35 K C 1.411 178.003 176.600 -0.013 0.000 1.135 35 K CA -0.143 56.137 56.287 -0.011 0.000 1.037 35 K CB 0.643 33.138 32.500 -0.009 0.000 1.624 35 K HN 0.309 nan 8.250 nan 0.000 0.382 36 K N 1.620 122.015 120.400 -0.009 0.000 2.288 36 K HA -0.123 4.197 4.320 0.000 0.000 0.201 36 K C 1.542 178.152 176.600 0.016 0.000 1.048 36 K CA 0.856 57.139 56.287 -0.008 0.000 0.956 36 K CB 0.189 32.687 32.500 -0.004 0.000 0.746 36 K HN 0.357 nan 8.250 nan 0.000 0.461 37 N N 0.799 119.514 118.700 0.025 0.000 2.148 37 N HA -0.140 4.600 4.740 0.000 0.000 0.186 37 N C 1.525 177.062 175.510 0.046 0.000 1.031 37 N CA 0.809 53.886 53.050 0.044 0.000 0.848 37 N CB 0.008 38.517 38.487 0.036 0.000 1.005 37 N HN 0.155 nan 8.380 nan 0.000 0.427 38 L N 0.841 122.080 121.223 0.026 0.000 2.610 38 L HA 0.169 4.509 4.340 0.000 0.000 0.232 38 L C 1.621 178.500 176.870 0.016 0.000 1.149 38 L CA 0.485 55.339 54.840 0.023 0.000 0.872 38 L CB -0.385 41.681 42.059 0.012 0.000 0.992 38 L HN 0.172 nan 8.230 nan 0.000 0.447 39 A N -1.307 121.517 122.820 0.008 0.000 1.963 39 A HA 0.340 4.660 4.320 0.000 0.000 0.211 39 A C 2.289 179.869 177.584 -0.007 0.000 1.380 39 A CA 0.592 52.617 52.037 -0.019 0.000 0.690 39 A CB -0.924 18.045 19.000 -0.053 0.000 1.060 39 A HN 0.300 nan 8.150 nan 0.000 0.498 40 A N 0.215 123.038 122.820 0.005 0.000 2.024 40 A HA -0.197 4.123 4.320 0.000 0.000 0.220 40 A C 2.191 179.835 177.584 0.100 0.000 1.164 40 A CA 1.914 53.957 52.037 0.011 0.000 0.643 40 A CB -0.574 18.469 19.000 0.072 0.000 0.806 40 A HN 0.563 nan 8.150 nan 0.000 0.451 41 R N -0.004 120.584 120.500 0.147 0.000 2.080 41 R HA -0.129 4.211 4.340 0.000 0.000 0.236 41 R C 1.945 178.327 176.300 0.136 0.000 1.137 41 R CA 1.985 58.195 56.100 0.183 0.000 0.943 41 R CB -0.486 29.881 30.300 0.112 0.000 0.846 41 R HN 0.528 nan 8.270 nan 0.000 0.431 42 I N 0.578 121.197 120.570 0.083 0.000 2.151 42 I HA -0.328 3.842 4.170 0.000 0.000 0.243 42 I C 2.372 178.546 176.117 0.095 0.000 1.080 42 I CA 1.534 62.874 61.300 0.067 0.000 1.339 42 I CB -0.560 37.462 38.000 0.038 0.000 1.039 42 I HN 0.230 nan 8.210 nan 0.000 0.409 43 F N 1.448 121.344 119.950 -0.090 0.000 2.091 43 F HA -0.293 4.234 4.527 0.000 0.000 0.299 43 F C 2.360 178.108 175.800 -0.086 0.000 1.103 43 F CA 1.569 59.492 58.000 -0.128 0.000 1.228 43 F CB -0.973 37.837 39.000 -0.317 0.000 0.984 43 F HN 0.030 nan 8.300 nan 0.000 0.477 44 Y N 0.139 120.327 120.300 -0.188 0.000 2.352 44 Y HA -0.181 4.369 4.550 0.000 0.000 0.292 44 Y C 1.994 177.790 175.900 -0.175 0.000 1.136 44 Y CA 0.600 58.523 58.100 -0.296 0.000 1.227 44 Y CB -0.305 38.097 38.460 -0.096 0.000 0.991 44 Y HN 0.051 nan 8.280 nan 0.000 0.545 45 D N -0.409 120.026 120.400 0.058 0.000 2.347 45 D HA -0.051 4.589 4.640 0.000 0.000 0.215 45 D C 1.902 178.202 176.300 -0.001 0.000 0.976 45 D CA 0.836 54.856 54.000 0.032 0.000 0.884 45 D CB -0.046 40.776 40.800 0.036 0.000 0.915 45 D HN 0.356 nan 8.370 nan 0.000 0.526 46 A N -0.055 122.744 122.820 -0.035 0.000 1.911 46 A HA -0.064 4.256 4.320 0.000 0.000 0.212 46 A C 2.253 179.807 177.584 -0.049 0.000 1.189 46 A CA 0.485 52.507 52.037 -0.023 0.000 0.639 46 A CB -0.631 18.391 19.000 0.036 0.000 0.839 46 A HN 0.344 nan 8.150 nan 0.000 0.449 47 C N 0.261 119.465 119.300 -0.160 0.000 2.409 47 C HA -0.079 4.381 4.460 0.000 0.000 0.284 47 C C 2.373 177.353 174.990 -0.016 0.000 1.354 47 C CA 1.238 60.184 59.018 -0.120 0.000 1.787 47 C CB -1.210 26.424 27.740 -0.177 0.000 1.900 47 C HN 0.559 nan 8.230 nan 0.000 0.520 48 K N 0.374 120.770 120.400 -0.008 0.000 2.361 48 K HA 0.136 4.456 4.320 0.000 0.000 0.196 48 K C 1.482 178.097 176.600 0.024 0.000 1.039 48 K CA 0.537 56.831 56.287 0.012 0.000 1.001 48 K CB 0.044 32.550 32.500 0.009 0.000 0.795 48 K HN 0.423 nan 8.250 nan 0.000 0.495 49 I N 1.007 121.595 120.570 0.029 0.000 3.226 49 I HA -0.102 4.068 4.170 0.000 0.000 0.277 49 I C 1.837 177.999 176.117 0.075 0.000 1.243 49 I CA 0.730 62.064 61.300 0.057 0.000 1.459 49 I CB -0.437 37.598 38.000 0.058 0.000 1.093 49 I HN 0.063 nan 8.210 nan 0.000 0.453 50 I N 0.624 121.229 120.570 0.059 0.000 2.185 50 I HA -0.155 4.015 4.170 0.000 0.000 0.235 50 I C 2.267 178.415 176.117 0.051 0.000 1.069 50 I CA 1.053 62.392 61.300 0.064 0.000 1.354 50 I CB -1.419 36.615 38.000 0.057 0.000 1.093 50 I HN 0.219 nan 8.210 nan 0.000 0.411 51 Q N 0.914 120.739 119.800 0.042 0.000 2.522 51 Q HA -0.176 4.164 4.340 0.000 0.000 0.216 51 Q C 0.811 176.829 176.000 0.029 0.000 0.986 51 Q CA 0.889 56.712 55.803 0.034 0.000 0.901 51 Q CB -0.186 28.569 28.738 0.028 0.000 0.954 51 Q HN 0.489 nan 8.270 nan 0.000 0.502 52 E N -0.420 119.801 120.200 0.035 0.000 2.569 52 E HA 0.157 4.507 4.350 0.000 0.000 0.205 52 E C 0.118 176.740 176.600 0.037 0.000 1.006 52 E CA 0.015 56.435 56.400 0.033 0.000 0.985 52 E CB 0.655 30.375 29.700 0.033 0.000 1.060 52 E HN 0.184 nan 8.360 nan 0.000 0.460 53 K N -0.327 120.096 120.400 0.038 0.000 2.744 53 K HA 0.091 4.411 4.320 0.000 0.000 0.165 53 K C -0.519 176.097 176.600 0.028 0.000 1.171 53 K CA 0.040 56.347 56.287 0.032 0.000 1.150 53 K CB 1.307 33.834 32.500 0.044 0.000 0.862 53 K HN -0.051 nan 8.250 nan 0.000 0.460 54 T N -1.995 112.576 114.554 0.028 0.000 3.880 54 T HA 0.089 4.439 4.350 0.000 0.000 0.443 54 T C 0.614 175.331 174.700 0.028 0.000 1.266 54 T CA 0.106 62.222 62.100 0.027 0.000 1.080 54 T CB 0.608 69.496 68.868 0.032 0.000 1.355 54 T HN 0.200 nan 8.240 nan 0.000 0.440 55 G N 2.726 111.540 108.800 0.022 0.000 2.501 55 G HA2 -0.062 3.898 3.960 0.000 0.000 0.220 55 G HA3 -0.062 3.898 3.960 0.000 0.000 0.220 55 G C 0.598 175.515 174.900 0.027 0.000 1.114 55 G CA 0.470 45.583 45.100 0.021 0.000 0.757 55 G HN 0.737 nan 8.290 nan 0.000 0.559 56 Q N 1.704 121.523 119.800 0.032 0.000 2.262 56 Q HA 0.087 4.427 4.340 0.000 0.000 0.298 56 Q C -0.160 175.870 176.000 0.051 0.000 1.083 56 Q CA 0.335 56.162 55.803 0.041 0.000 0.962 56 Q CB 0.451 29.215 28.738 0.043 0.000 1.104 56 Q HN 0.598 nan 8.270 nan 0.000 0.376 57 E N 4.357 124.590 120.200 0.055 0.000 2.299 57 E HA 0.150 4.500 4.350 0.000 0.000 0.272 57 E C -2.213 174.449 176.600 0.103 0.000 1.043 57 E CA -2.160 54.283 56.400 0.072 0.000 0.895 57 E CB -0.155 29.582 29.700 0.063 0.000 1.011 57 E HN 0.228 nan 8.360 nan 0.000 0.432 58 P HA -0.102 nan 4.420 nan 0.000 0.245 58 P C -0.682 176.689 177.300 0.118 0.000 1.347 58 P CA 0.371 63.530 63.100 0.098 0.000 1.314 58 P CB 0.201 31.921 31.700 0.034 0.000 1.679 59 L N 2.914 124.217 121.223 0.134 0.000 1.978 59 L HA 0.254 4.594 4.340 0.000 0.000 0.210 59 L C 1.536 178.506 176.870 0.166 0.000 1.184 59 L CA 1.146 56.073 54.840 0.144 0.000 1.208 59 L CB -0.176 41.986 42.059 0.172 0.000 2.497 59 L HN -0.220 nan 8.230 nan 0.000 0.519 60 K N -0.087 120.391 120.400 0.130 0.000 2.400 60 K HA 0.300 4.620 4.320 0.000 0.000 0.194 60 K C 1.491 178.155 176.600 0.106 0.000 1.033 60 K CA 1.030 57.380 56.287 0.106 0.000 1.021 60 K CB -0.004 32.540 32.500 0.074 0.000 0.808 60 K HN 0.244 nan 8.250 nan 0.000 0.505 61 V N 0.504 120.496 119.914 0.129 0.000 3.510 61 V HA -0.046 4.074 4.120 0.000 0.000 0.270 61 V C 1.186 177.379 176.094 0.164 0.000 1.201 61 V CA 1.023 63.395 62.300 0.119 0.000 1.166 61 V CB -0.563 31.334 31.823 0.123 0.000 0.825 61 V HN 0.130 nan 8.190 nan 0.000 0.484 62 F N 0.880 120.808 119.950 -0.036 0.000 2.539 62 F HA 0.256 4.783 4.527 0.000 0.000 0.277 62 F C 2.106 177.863 175.800 -0.072 0.000 0.925 62 F CA 0.771 58.717 58.000 -0.090 0.000 1.193 62 F CB 0.015 38.964 39.000 -0.086 0.000 1.128 62 F HN -0.076 nan 8.300 nan 0.000 0.740 63 K N 0.505 120.999 120.400 0.157 0.000 2.520 63 K HA -0.190 4.130 4.320 0.000 0.000 0.197 63 K C 1.660 178.262 176.600 0.004 0.000 1.043 63 K CA 1.263 57.587 56.287 0.061 0.000 0.944 63 K CB -0.094 32.457 32.500 0.085 0.000 0.770 63 K HN 0.264 nan 8.250 nan 0.000 0.480 64 Q N -1.255 118.543 119.800 -0.003 0.000 2.481 64 Q HA 0.338 4.678 4.340 0.000 0.000 0.219 64 Q C 1.712 177.680 176.000 -0.053 0.000 0.920 64 Q CA 1.245 57.038 55.803 -0.015 0.000 0.915 64 Q CB -0.145 28.599 28.738 0.009 0.000 1.057 64 Q HN 0.192 nan 8.270 nan 0.000 0.581 65 A N -0.291 122.476 122.820 -0.088 0.000 2.015 65 A HA -0.018 4.302 4.320 0.000 0.000 0.219 65 A C 1.899 179.371 177.584 -0.188 0.000 1.163 65 A CA 1.479 53.441 52.037 -0.125 0.000 0.646 65 A CB -0.330 18.581 19.000 -0.148 0.000 0.806 65 A HN 0.235 nan 8.150 nan 0.000 0.448 66 V N -0.587 119.163 119.914 -0.273 0.000 3.235 66 V HA -0.043 4.077 4.120 0.000 0.000 0.259 66 V C 2.237 178.246 176.094 -0.142 0.000 1.133 66 V CA 1.827 63.956 62.300 -0.286 0.000 1.128 66 V CB 0.044 31.603 31.823 -0.439 0.000 0.757 66 V HN 0.610 nan 8.190 nan 0.000 0.469 67 E N 0.605 120.748 120.200 -0.095 0.000 2.276 67 E HA -0.001 4.349 4.350 0.000 0.000 0.193 67 E C 1.718 178.302 176.600 -0.026 0.000 0.983 67 E CA 0.489 56.860 56.400 -0.048 0.000 0.861 67 E CB -0.055 29.627 29.700 -0.029 0.000 0.817 67 E HN 0.440 nan 8.360 nan 0.000 0.485 68 N N -0.281 118.401 118.700 -0.029 0.000 2.449 68 N HA -0.002 4.738 4.740 0.000 0.000 0.191 68 N C 0.479 175.994 175.510 0.009 0.000 1.161 68 N CA 0.272 53.317 53.050 -0.010 0.000 0.863 68 N CB 1.059 39.538 38.487 -0.013 0.000 0.980 68 N HN 0.068 nan 8.380 nan 0.000 0.458 69 V N -0.087 119.836 119.914 0.015 0.000 3.572 69 V HA 0.091 4.211 4.120 0.000 0.000 0.260 69 V C 0.703 176.872 176.094 0.124 0.000 1.324 69 V CA -0.015 62.335 62.300 0.083 0.000 1.068 69 V CB 0.480 32.353 31.823 0.083 0.000 0.837 69 V HN 0.035 nan 8.190 nan 0.000 0.450 70 K N 3.639 124.066 120.400 0.045 0.000 2.366 70 K HA 0.073 4.393 4.320 0.000 0.000 0.279 70 K C -2.349 174.295 176.600 0.073 0.000 1.098 70 K CA -0.852 55.454 56.287 0.031 0.000 1.087 70 K CB 0.317 32.813 32.500 -0.008 0.000 0.901 70 K HN 0.283 nan 8.250 nan 0.000 0.463 71 P HA 0.087 nan 4.420 nan 0.000 0.276 71 P C -0.043 177.296 177.300 0.065 0.000 1.253 71 P CA -0.252 62.932 63.100 0.140 0.000 0.766 71 P CB 1.423 33.283 31.700 0.267 0.000 0.845 72 R N 3.239 123.767 120.500 0.047 0.000 2.081 72 R HA 0.126 4.466 4.340 0.000 0.000 0.235 72 R C 0.880 177.194 176.300 0.023 0.000 1.131 72 R CA 1.606 57.721 56.100 0.025 0.000 0.960 72 R CB -0.241 30.071 30.300 0.020 0.000 0.856 72 R HN 0.562 nan 8.270 nan 0.000 0.436 73 M N -0.359 119.262 119.600 0.035 0.000 2.365 73 M HA 0.216 4.696 4.480 0.000 0.000 0.287 73 M C -0.969 175.360 176.300 0.048 0.000 1.154 73 M CA -0.658 54.660 55.300 0.030 0.000 0.941 73 M CB 3.108 35.722 32.600 0.024 0.000 1.704 73 M HN 0.049 nan 8.290 nan 0.000 0.479 74 E N 1.525 121.752 120.200 0.046 0.000 2.476 74 E HA 0.817 5.167 4.350 0.000 0.000 0.246 74 E C -1.190 175.436 176.600 0.044 0.000 0.872 74 E CA -0.991 55.447 56.400 0.064 0.000 0.867 74 E CB 1.717 31.478 29.700 0.103 0.000 1.533 74 E HN 0.440 nan 8.360 nan 0.000 0.399 75 V N -1.268 118.677 119.914 0.053 0.000 2.459 75 V HA 0.654 4.774 4.120 0.000 0.000 0.295 75 V C -0.542 175.591 176.094 0.064 0.000 1.029 75 V CA -0.930 61.400 62.300 0.051 0.000 0.874 75 V CB 1.039 32.886 31.823 0.040 0.000 0.985 75 V HN 0.597 nan 8.190 nan 0.000 0.438 76 R N 3.024 123.577 120.500 0.088 0.000 2.422 76 R HA 0.499 4.839 4.340 0.000 0.000 0.307 76 R C 0.128 176.628 176.300 0.333 0.000 1.004 76 R CA -0.253 55.936 56.100 0.149 0.000 0.882 76 R CB 2.057 32.352 30.300 -0.009 0.000 1.164 76 R HN 1.028 nan 8.270 nan 0.000 0.489 77 S N 2.718 118.577 115.700 0.264 0.000 2.579 77 S HA 0.313 4.783 4.470 0.000 0.000 0.275 77 S C 0.273 174.987 174.600 0.189 0.000 1.345 77 S CA -0.467 57.855 58.200 0.202 0.000 1.031 77 S CB 1.878 65.132 63.200 0.089 0.000 0.892 77 S HN 0.684 nan 8.310 nan 0.000 0.529 78 R N 0.397 120.871 120.500 -0.044 0.000 2.795 78 R HA 0.574 4.914 4.340 0.000 0.000 0.268 78 R C -1.639 174.483 176.300 -0.297 0.000 1.041 78 R CA -0.989 54.863 56.100 -0.413 0.000 0.927 78 R CB 1.527 31.372 30.300 -0.758 0.000 1.235 78 R HN 0.849 nan 8.270 nan 0.000 0.463 79 R N 1.721 121.997 120.500 -0.374 0.000 2.569 79 R HA 0.234 4.574 4.340 0.000 0.000 0.293 79 R C -0.229 175.875 176.300 -0.326 0.000 1.186 79 R CA -0.336 55.576 56.100 -0.313 0.000 0.956 79 R CB 1.693 31.850 30.300 -0.239 0.000 1.196 79 R HN 0.445 nan 8.270 nan 0.000 0.444 80 V N 2.199 121.898 119.914 -0.359 0.000 2.970 80 V HA 0.211 4.331 4.120 0.000 0.000 0.260 80 V C 0.871 176.833 176.094 -0.220 0.000 1.100 80 V CA 1.120 63.241 62.300 -0.298 0.000 1.122 80 V CB 0.134 31.771 31.823 -0.309 0.000 0.721 80 V HN 0.970 nan 8.190 nan 0.000 0.483 81 G N -1.167 107.495 108.800 -0.229 0.000 2.588 81 G HA2 0.476 4.436 3.960 0.000 0.000 0.239 81 G HA3 0.476 4.436 3.960 0.000 0.000 0.239 81 G C 0.333 175.131 174.900 -0.169 0.000 1.275 81 G CA -0.515 44.486 45.100 -0.165 0.000 1.181 81 G HN 1.093 nan 8.290 nan 0.000 0.595 82 G N -0.400 108.307 108.800 -0.156 0.000 2.198 82 G HA2 0.215 4.175 3.960 0.000 0.000 0.260 82 G HA3 0.215 4.175 3.960 0.000 0.000 0.260 82 G C 0.690 175.465 174.900 -0.209 0.000 1.025 82 G CA 1.207 46.224 45.100 -0.138 0.000 0.769 82 G HN 2.387 nan 8.290 nan 0.000 0.507 83 A N -0.243 122.386 122.820 -0.318 0.000 2.277 83 A HA 0.707 5.027 4.320 0.000 0.000 0.318 83 A C 0.290 177.613 177.584 -0.435 0.000 1.339 83 A CA -0.540 51.135 52.037 -0.603 0.000 0.875 83 A CB 0.480 18.953 19.000 -0.878 0.000 1.158 83 A HN 0.252 nan 8.150 nan 0.000 0.514 84 N N 1.698 120.250 118.700 -0.247 0.000 2.802 84 N HA 0.156 4.896 4.740 0.000 0.000 0.288 84 N C -1.165 174.428 175.510 0.139 0.000 1.268 84 N CA 0.201 53.226 53.050 -0.041 0.000 1.035 84 N CB -0.313 38.184 38.487 0.015 0.000 1.353 84 N HN 0.731 nan 8.380 nan 0.000 0.522 85 Y N 1.126 121.387 120.300 -0.064 0.000 2.383 85 Y HA 0.097 4.647 4.550 0.000 0.000 0.344 85 Y C 0.710 176.520 175.900 -0.151 0.000 0.986 85 Y CA -1.123 56.894 58.100 -0.140 0.000 1.175 85 Y CB 0.605 39.073 38.460 0.013 0.000 1.152 85 Y HN 0.244 nan 8.280 nan 0.000 0.511 86 Q N 2.339 122.106 119.800 -0.056 0.000 2.730 86 Q HA 0.353 4.693 4.340 0.000 0.000 0.244 86 Q C -0.904 175.072 176.000 -0.039 0.000 1.176 86 Q CA -0.594 55.203 55.803 -0.010 0.000 1.024 86 Q CB 0.410 29.142 28.738 -0.009 0.000 1.215 86 Q HN 0.432 nan 8.270 nan 0.000 0.542 87 V N 3.718 123.671 119.914 0.066 0.000 2.814 87 V HA 0.064 4.184 4.120 0.000 0.000 0.307 87 V C -1.646 174.510 176.094 0.104 0.000 1.089 87 V CA -0.602 61.772 62.300 0.124 0.000 1.212 87 V CB -0.047 31.966 31.823 0.317 0.000 0.912 87 V HN 0.705 nan 8.190 nan 0.000 0.497 88 P HA 0.610 nan 4.420 nan 0.000 0.293 88 P C -0.950 176.386 177.300 0.060 0.000 1.291 88 P CA -0.623 62.514 63.100 0.060 0.000 0.867 88 P CB 1.888 33.621 31.700 0.055 0.000 1.074 89 M N -1.347 118.270 119.600 0.028 0.000 2.790 89 M HA 0.434 4.914 4.480 0.000 0.000 0.272 89 M C -0.908 175.385 176.300 -0.012 0.000 1.168 89 M CA -0.953 54.351 55.300 0.006 0.000 0.829 89 M CB 1.679 34.263 32.600 -0.026 0.000 1.675 89 M HN 0.086 nan 8.290 nan 0.000 0.505 90 E N 0.821 121.010 120.200 -0.018 0.000 2.492 90 E HA 0.281 4.631 4.350 0.000 0.000 0.266 90 E C -0.860 175.717 176.600 -0.037 0.000 1.187 90 E CA -0.033 56.354 56.400 -0.021 0.000 1.036 90 E CB 0.610 30.297 29.700 -0.023 0.000 0.994 90 E HN 0.406 nan 8.360 nan 0.000 0.468 91 V N 1.062 120.957 119.914 -0.031 0.000 2.604 91 V HA 0.146 4.266 4.120 0.000 0.000 0.305 91 V C 0.047 176.111 176.094 -0.050 0.000 1.043 91 V CA -0.896 61.378 62.300 -0.044 0.000 0.888 91 V CB 1.764 33.569 31.823 -0.030 0.000 0.995 91 V HN 0.644 nan 8.190 nan 0.000 0.429 92 S N 6.090 121.751 115.700 -0.065 0.000 2.525 92 S HA 0.161 4.631 4.470 0.000 0.000 0.285 92 S C -0.661 173.906 174.600 -0.056 0.000 1.283 92 S CA -0.785 57.379 58.200 -0.061 0.000 1.072 92 S CB 0.825 63.983 63.200 -0.070 0.000 0.867 92 S HN 0.699 nan 8.310 nan 0.000 0.492 93 P HA -0.210 nan 4.420 nan 0.000 0.217 93 P C 1.157 178.427 177.300 -0.050 0.000 1.151 93 P CA 1.395 64.471 63.100 -0.040 0.000 0.849 93 P CB 0.084 31.766 31.700 -0.029 0.000 0.787 94 R N -0.309 120.160 120.500 -0.051 0.000 2.070 94 R HA -0.105 4.235 4.340 0.000 0.000 0.232 94 R C 2.791 179.044 176.300 -0.078 0.000 1.138 94 R CA 1.503 57.569 56.100 -0.057 0.000 0.936 94 R CB -0.708 29.561 30.300 -0.051 0.000 0.839 94 R HN 0.121 nan 8.270 nan 0.000 0.429 95 R N 1.332 121.780 120.500 -0.087 0.000 2.094 95 R HA -0.234 4.106 4.340 0.000 0.000 0.239 95 R C 2.276 178.486 176.300 -0.149 0.000 1.137 95 R CA 2.070 58.100 56.100 -0.117 0.000 0.943 95 R CB -0.209 30.023 30.300 -0.112 0.000 0.850 95 R HN 0.322 nan 8.270 nan 0.000 0.433 96 Q N 0.103 119.830 119.800 -0.122 0.000 2.084 96 Q HA -0.374 3.966 4.340 0.000 0.000 0.215 96 Q C 2.251 178.154 176.000 -0.163 0.000 1.020 96 Q CA 2.586 58.312 55.803 -0.128 0.000 0.887 96 Q CB -0.337 28.356 28.738 -0.074 0.000 0.975 96 Q HN 0.548 nan 8.270 nan 0.000 0.413 97 Q N 0.071 119.795 119.800 -0.126 0.000 2.045 97 Q HA -0.203 4.137 4.340 0.000 0.000 0.206 97 Q C 2.186 178.087 176.000 -0.165 0.000 0.991 97 Q CA 2.055 57.783 55.803 -0.125 0.000 0.851 97 Q CB -0.027 28.660 28.738 -0.085 0.000 0.911 97 Q HN 0.263 nan 8.270 nan 0.000 0.418 98 S N 0.587 116.182 115.700 -0.174 0.000 2.359 98 S HA -0.163 4.307 4.470 0.000 0.000 0.224 98 S C 1.879 176.275 174.600 -0.340 0.000 1.035 98 S CA 1.359 59.438 58.200 -0.202 0.000 1.018 98 S CB -0.338 62.757 63.200 -0.176 0.000 0.876 98 S HN 0.365 nan 8.310 nan 0.000 0.448 99 L N 0.968 121.895 121.223 -0.493 0.000 2.046 99 L HA -0.153 4.187 4.340 0.000 0.000 0.208 99 L C 2.737 179.033 176.870 -0.957 0.000 1.077 99 L CA 1.084 55.314 54.840 -1.015 0.000 0.747 99 L CB -0.859 40.505 42.059 -1.159 0.000 0.896 99 L HN 0.319 nan 8.230 nan 0.000 0.432 100 A N 0.834 123.388 122.820 -0.443 0.000 1.827 100 A HA -0.200 4.120 4.320 0.000 0.000 0.215 100 A C 2.197 179.725 177.584 -0.095 0.000 1.212 100 A CA 1.610 53.553 52.037 -0.157 0.000 0.624 100 A CB -1.057 17.867 19.000 -0.127 0.000 0.853 100 A HN 0.294 nan 8.150 nan 0.000 0.450 101 L N -0.939 120.222 121.223 -0.102 0.000 2.054 101 L HA -0.323 4.017 4.340 0.000 0.000 0.220 101 L C 2.855 179.765 176.870 0.067 0.000 1.081 101 L CA 2.271 57.131 54.840 0.033 0.000 0.780 101 L CB -0.636 41.454 42.059 0.052 0.000 0.893 101 L HN 0.493 nan 8.230 nan 0.000 0.438 102 R N -0.525 119.932 120.500 -0.072 0.000 2.082 102 R HA -0.215 4.125 4.340 0.000 0.000 0.234 102 R C 2.262 178.615 176.300 0.089 0.000 1.136 102 R CA 2.146 58.208 56.100 -0.063 0.000 0.935 102 R CB -0.321 29.855 30.300 -0.205 0.000 0.842 102 R HN 0.353 nan 8.270 nan 0.000 0.430 103 W N 0.692 121.997 121.300 0.008 0.000 2.364 103 W HA -0.162 4.498 4.660 0.000 0.000 0.281 103 W C 1.926 178.459 176.519 0.023 0.000 1.219 103 W CA 0.425 57.774 57.345 0.006 0.000 1.220 103 W CB -0.660 28.796 29.460 -0.007 0.000 1.127 103 W HN 0.222 nan 8.180 nan 0.000 0.556 104 L N -0.556 120.823 121.223 0.259 0.000 2.027 104 L HA -0.173 4.167 4.340 0.000 0.000 0.206 104 L C 2.219 179.225 176.870 0.228 0.000 1.074 104 L CA 1.412 56.379 54.840 0.213 0.000 0.745 104 L CB -1.673 40.499 42.059 0.189 0.000 0.898 104 L HN -0.139 nan 8.230 nan 0.000 0.433 105 V N -0.304 119.736 119.914 0.209 0.000 2.244 105 V HA -0.298 3.822 4.120 0.000 0.000 0.244 105 V C 2.542 178.685 176.094 0.081 0.000 1.042 105 V CA 1.451 63.807 62.300 0.093 0.000 1.006 105 V CB -0.807 30.991 31.823 -0.041 0.000 0.641 105 V HN 0.447 nan 8.190 nan 0.000 0.446 106 Q N 0.225 120.083 119.800 0.096 0.000 2.082 106 Q HA -0.311 4.029 4.340 0.000 0.000 0.211 106 Q C 2.437 178.484 176.000 0.079 0.000 1.002 106 Q CA 2.271 58.128 55.803 0.090 0.000 0.868 106 Q CB -0.615 28.207 28.738 0.140 0.000 0.931 106 Q HN 0.676 nan 8.270 nan 0.000 0.414 107 A N 1.111 123.989 122.820 0.098 0.000 1.873 107 A HA -0.232 4.088 4.320 0.000 0.000 0.218 107 A C 2.358 179.983 177.584 0.067 0.000 1.193 107 A CA 2.005 54.083 52.037 0.069 0.000 0.629 107 A CB -1.140 17.904 19.000 0.074 0.000 0.826 107 A HN 0.464 nan 8.150 nan 0.000 0.447 108 A N 0.351 123.224 122.820 0.089 0.000 1.873 108 A HA -0.246 4.074 4.320 0.000 0.000 0.218 108 A C 1.709 179.326 177.584 0.054 0.000 1.193 108 A CA 1.816 53.904 52.037 0.084 0.000 0.629 108 A CB -0.823 18.244 19.000 0.111 0.000 0.826 108 A HN 0.578 nan 8.150 nan 0.000 0.447 109 N N -0.114 118.611 118.700 0.042 0.000 2.666 109 N HA -0.086 4.654 4.740 0.000 0.000 0.194 109 N C 1.363 176.888 175.510 0.025 0.000 1.220 109 N CA 0.887 53.953 53.050 0.025 0.000 0.928 109 N CB -0.056 38.441 38.487 0.016 0.000 0.997 109 N HN 0.728 nan 8.380 nan 0.000 0.447 110 Q N -0.272 119.547 119.800 0.031 0.000 2.462 110 Q HA 0.163 4.503 4.340 0.000 0.000 0.224 110 Q C 0.288 176.305 176.000 0.028 0.000 0.911 110 Q CA -0.234 55.584 55.803 0.026 0.000 0.925 110 Q CB 0.560 29.311 28.738 0.023 0.000 1.063 110 Q HN 0.185 nan 8.270 nan 0.000 0.572 111 R N 1.746 122.270 120.500 0.039 0.000 2.715 111 R HA -0.112 4.228 4.340 0.000 0.000 0.266 111 R C -1.902 174.423 176.300 0.041 0.000 0.981 111 R CA -0.198 55.931 56.100 0.048 0.000 1.105 111 R CB -0.143 30.200 30.300 0.072 0.000 0.953 111 R HN 0.042 nan 8.270 nan 0.000 0.432 112 P HA -0.011 nan 4.420 nan 0.000 0.249 112 P C -0.955 176.371 177.300 0.042 0.000 1.229 112 P CA 0.580 63.703 63.100 0.038 0.000 0.788 112 P CB 0.282 32.003 31.700 0.035 0.000 1.072 113 E N 0.674 120.906 120.200 0.052 0.000 2.328 113 E HA 0.018 4.368 4.350 0.000 0.000 0.265 113 E C 0.941 177.550 176.600 0.015 0.000 1.057 113 E CA 0.178 56.603 56.400 0.041 0.000 0.916 113 E CB 0.554 30.263 29.700 0.015 0.000 0.993 113 E HN 0.306 nan 8.360 nan 0.000 0.446 114 R N 2.390 122.900 120.500 0.016 0.000 2.092 114 R HA -0.058 4.282 4.340 0.000 0.000 0.231 114 R C 1.776 178.076 176.300 0.001 0.000 1.119 114 R CA 0.799 56.905 56.100 0.010 0.000 0.970 114 R CB -0.087 30.221 30.300 0.013 0.000 0.864 114 R HN 0.422 nan 8.270 nan 0.000 0.440 115 R N 0.095 120.591 120.500 -0.006 0.000 1.860 115 R HA -0.038 4.302 4.340 0.000 0.000 0.139 115 R C 1.465 177.756 176.300 -0.016 0.000 0.745 115 R CA 1.494 57.587 56.100 -0.011 0.000 1.556 115 R CB -0.135 30.154 30.300 -0.019 0.000 0.584 115 R HN 0.258 nan 8.270 nan 0.000 0.653 116 A N -1.844 120.959 122.820 -0.028 0.000 2.731 116 A HA 0.265 4.585 4.320 0.000 0.000 0.140 116 A C 1.571 179.139 177.584 -0.027 0.000 1.416 116 A CA 0.421 52.446 52.037 -0.020 0.000 2.054 116 A CB -1.082 17.914 19.000 -0.006 0.000 2.031 116 A HN 0.401 nan 8.150 nan 0.000 0.920 117 A N 0.771 123.583 122.820 -0.014 0.000 1.958 117 A HA -0.047 4.273 4.320 0.000 0.000 0.221 117 A C 2.260 179.803 177.584 -0.067 0.000 1.178 117 A CA 3.379 55.415 52.037 -0.001 0.000 0.642 117 A CB -1.587 17.416 19.000 0.005 0.000 0.816 117 A HN 1.581 nan 8.150 nan 0.000 0.453 118 V N -1.571 118.247 119.914 -0.159 0.000 2.252 118 V HA -0.354 3.766 4.120 0.000 0.000 0.249 118 V C 2.298 178.061 176.094 -0.551 0.000 1.056 118 V CA 2.202 64.234 62.300 -0.446 0.000 1.022 118 V CB -1.273 30.308 31.823 -0.404 0.000 0.641 118 V HN 0.579 nan 8.190 nan 0.000 0.445 119 R N 0.237 120.591 120.500 -0.243 0.000 2.094 119 R HA -0.119 4.221 4.340 0.000 0.000 0.239 119 R C 2.284 178.599 176.300 0.026 0.000 1.137 119 R CA 2.198 58.252 56.100 -0.077 0.000 0.943 119 R CB -0.770 29.525 30.300 -0.009 0.000 0.850 119 R HN 0.481 nan 8.270 nan 0.000 0.433 120 I N 1.085 121.696 120.570 0.068 0.000 2.163 120 I HA -0.272 3.898 4.170 0.000 0.000 0.243 120 I C 2.621 178.858 176.117 0.201 0.000 1.085 120 I CA 1.733 63.155 61.300 0.203 0.000 1.347 120 I CB -0.778 37.395 38.000 0.289 0.000 1.044 120 I HN 0.189 nan 8.210 nan 0.000 0.408 121 A N -0.155 122.737 122.820 0.121 0.000 1.851 121 A HA -0.276 4.044 4.320 0.000 0.000 0.216 121 A C 2.276 179.986 177.584 0.210 0.000 1.195 121 A CA 2.149 54.269 52.037 0.138 0.000 0.622 121 A CB -1.391 17.656 19.000 0.078 0.000 0.831 121 A HN 0.572 nan 8.150 nan 0.000 0.444 122 H N -1.575 117.541 119.070 0.077 0.000 2.290 122 H HA -0.169 4.387 4.556 0.000 0.000 0.298 122 H C 2.275 177.637 175.328 0.058 0.000 1.087 122 H CA 1.360 57.443 56.048 0.058 0.000 1.291 122 H CB 0.009 29.800 29.762 0.049 0.000 1.369 122 H HN 0.562 nan 8.280 nan 0.000 0.492 123 E N 1.289 121.613 120.200 0.206 0.000 2.160 123 E HA -0.146 4.204 4.350 0.000 0.000 0.195 123 E C 2.092 178.750 176.600 0.097 0.000 0.991 123 E CA 0.728 57.208 56.400 0.133 0.000 0.810 123 E CB -0.266 29.513 29.700 0.131 0.000 0.742 123 E HN 0.413 nan 8.360 nan 0.000 0.466 124 L N -0.672 120.618 121.223 0.112 0.000 2.156 124 L HA -0.111 4.229 4.340 0.000 0.000 0.208 124 L C 2.410 179.313 176.870 0.056 0.000 1.095 124 L CA 1.006 55.883 54.840 0.062 0.000 0.770 124 L CB -0.240 41.890 42.059 0.118 0.000 0.914 124 L HN 0.259 nan 8.230 nan 0.000 0.439 125 M N -0.683 118.967 119.600 0.084 0.000 2.081 125 M HA -0.173 4.307 4.480 0.000 0.000 0.261 125 M C 1.729 178.050 176.300 0.036 0.000 1.075 125 M CA 1.774 57.111 55.300 0.061 0.000 1.133 125 M CB -0.587 32.054 32.600 0.067 0.000 1.330 125 M HN 0.076 nan 8.290 nan 0.000 0.414 126 D N 0.960 121.383 120.400 0.038 0.000 2.182 126 D HA -0.120 4.520 4.640 0.000 0.000 0.201 126 D C 1.915 178.223 176.300 0.013 0.000 0.986 126 D CA 1.593 55.606 54.000 0.021 0.000 0.847 126 D CB -0.162 40.654 40.800 0.026 0.000 0.942 126 D HN 0.380 nan 8.370 nan 0.000 0.467 127 A N 0.472 123.300 122.820 0.013 0.000 1.970 127 A HA 0.191 4.511 4.320 0.000 0.000 0.216 127 A C 2.214 179.790 177.584 -0.013 0.000 1.170 127 A CA 1.406 53.441 52.037 -0.004 0.000 0.645 127 A CB -0.553 18.437 19.000 -0.016 0.000 0.816 127 A HN 0.223 nan 8.150 nan 0.000 0.447 128 A N -0.286 122.529 122.820 -0.007 0.000 1.930 128 A HA -0.100 4.220 4.320 0.000 0.000 0.217 128 A C 1.733 179.318 177.584 0.001 0.000 1.175 128 A CA 1.395 53.429 52.037 -0.005 0.000 0.627 128 A CB -0.370 18.638 19.000 0.014 0.000 0.815 128 A HN 0.554 nan 8.150 nan 0.000 0.443 129 E N 0.048 120.251 120.200 0.005 0.000 2.301 129 E HA 0.251 4.601 4.350 0.000 0.000 0.195 129 E C 0.975 177.574 176.600 -0.001 0.000 1.171 129 E CA 0.203 56.605 56.400 0.003 0.000 1.142 129 E CB -0.941 28.761 29.700 0.004 0.000 1.218 129 E HN 0.600 nan 8.360 nan 0.000 0.448 130 G N 2.619 111.418 108.800 -0.003 0.000 2.380 130 G HA2 -0.344 3.616 3.960 0.000 0.000 0.298 130 G HA3 -0.344 3.616 3.960 0.000 0.000 0.298 130 G C 0.333 175.229 174.900 -0.006 0.000 0.989 130 G CA 1.362 46.459 45.100 -0.005 0.000 0.836 130 G HN 0.490 nan 8.290 nan 0.000 0.511 131 K N -1.418 118.979 120.400 -0.005 0.000 3.350 131 K HA 0.552 4.872 4.320 0.000 0.000 0.167 131 K C 0.284 176.882 176.600 -0.004 0.000 1.058 131 K CA -0.333 55.950 56.287 -0.007 0.000 0.783 131 K CB 0.571 33.066 32.500 -0.007 0.000 0.872 131 K HN 0.545 nan 8.250 nan 0.000 0.561 132 G N -0.620 108.178 108.800 -0.002 0.000 2.473 132 G HA2 0.469 4.429 3.960 0.000 0.000 0.321 132 G HA3 0.469 4.429 3.960 0.000 0.000 0.321 132 G C 0.743 175.640 174.900 -0.004 0.000 1.200 132 G CA -0.755 44.349 45.100 0.006 0.000 0.963 132 G HN 0.239 nan 8.290 nan 0.000 0.483 133 G N 0.209 109.010 108.800 0.002 0.000 2.517 133 G HA2 -0.025 3.935 3.960 0.000 0.000 0.222 133 G HA3 -0.025 3.935 3.960 0.000 0.000 0.222 133 G C 1.757 176.635 174.900 -0.036 0.000 1.109 133 G CA 1.830 46.920 45.100 -0.016 0.000 0.746 133 G HN 1.001 nan 8.290 nan 0.000 0.576 134 A N -0.125 122.694 122.820 -0.003 0.000 1.968 134 A HA 0.214 4.534 4.320 0.000 0.000 0.217 134 A C 2.478 180.047 177.584 -0.024 0.000 1.169 134 A CA 1.523 53.569 52.037 0.016 0.000 0.638 134 A CB -0.169 18.881 19.000 0.082 0.000 0.812 134 A HN 0.273 nan 8.150 nan 0.000 0.446 135 V N 0.055 119.953 119.914 -0.027 0.000 2.719 135 V HA -0.123 3.998 4.120 0.000 0.000 0.252 135 V C 2.267 178.307 176.094 -0.089 0.000 1.065 135 V CA 1.449 63.727 62.300 -0.036 0.000 1.086 135 V CB -0.514 31.298 31.823 -0.019 0.000 0.700 135 V HN 0.335 nan 8.190 nan 0.000 0.467 136 K N 0.553 120.894 120.400 -0.099 0.000 2.103 136 K HA -0.150 4.170 4.320 0.000 0.000 0.207 136 K C 2.108 178.586 176.600 -0.202 0.000 1.048 136 K CA 1.167 57.383 56.287 -0.119 0.000 0.930 136 K CB -0.277 32.163 32.500 -0.100 0.000 0.716 136 K HN 0.302 nan 8.250 nan 0.000 0.444 137 K N 1.026 121.238 120.400 -0.314 0.000 2.217 137 K HA -0.081 4.239 4.320 0.000 0.000 0.202 137 K C 2.009 178.224 176.600 -0.642 0.000 1.051 137 K CA 0.617 56.542 56.287 -0.603 0.000 0.952 137 K CB 0.093 31.992 32.500 -1.002 0.000 0.736 137 K HN 0.141 nan 8.250 nan 0.000 0.453 138 K N 1.234 121.427 120.400 -0.346 0.000 2.001 138 K HA -0.168 4.152 4.320 0.000 0.000 0.208 138 K C 1.698 178.240 176.600 -0.096 0.000 1.048 138 K CA 1.562 57.768 56.287 -0.136 0.000 0.932 138 K CB 0.102 32.609 32.500 0.011 0.000 0.715 138 K HN -0.090 nan 8.250 nan 0.000 0.437 139 E N 0.894 121.040 120.200 -0.090 0.000 2.047 139 E HA -0.172 4.178 4.350 0.000 0.000 0.191 139 E C 1.620 178.174 176.600 -0.077 0.000 0.987 139 E CA 1.576 57.940 56.400 -0.061 0.000 0.799 139 E CB -0.240 29.430 29.700 -0.050 0.000 0.752 139 E HN 0.351 nan 8.360 nan 0.000 0.449 140 D N -0.555 119.773 120.400 -0.120 0.000 2.133 140 D HA -0.172 4.468 4.640 0.000 0.000 0.192 140 D C 1.754 177.992 176.300 -0.104 0.000 1.001 140 D CA 1.222 55.151 54.000 -0.118 0.000 0.844 140 D CB 0.007 40.708 40.800 -0.167 0.000 0.944 140 D HN 0.017 nan 8.370 nan 0.000 0.447 141 V N 0.262 120.092 119.914 -0.140 0.000 2.358 141 V HA -0.170 3.950 4.120 0.000 0.000 0.246 141 V C 2.163 178.255 176.094 -0.004 0.000 1.047 141 V CA 1.844 64.106 62.300 -0.063 0.000 1.035 141 V CB -0.435 31.367 31.823 -0.035 0.000 0.658 141 V HN 0.272 nan 8.190 nan 0.000 0.452 142 E N -0.511 119.685 120.200 -0.007 0.000 2.274 142 E HA -0.138 4.212 4.350 0.000 0.000 0.194 142 E C 2.415 179.017 176.600 0.002 0.000 0.996 142 E CA 0.488 56.894 56.400 0.011 0.000 0.840 142 E CB -0.058 29.649 29.700 0.011 0.000 0.772 142 E HN 0.545 nan 8.360 nan 0.000 0.491 143 R N 0.264 120.756 120.500 -0.012 0.000 2.062 143 R HA -0.077 4.263 4.340 0.000 0.000 0.231 143 R C 2.353 178.652 176.300 -0.001 0.000 1.136 143 R CA 1.185 57.279 56.100 -0.010 0.000 0.948 143 R CB -0.241 30.047 30.300 -0.020 0.000 0.845 143 R HN 0.175 nan 8.270 nan 0.000 0.430 144 M N 1.076 120.674 119.600 -0.004 0.000 2.089 144 M HA -0.098 4.382 4.480 0.000 0.000 0.257 144 M C 1.417 177.725 176.300 0.013 0.000 1.071 144 M CA 1.176 56.477 55.300 0.003 0.000 1.096 144 M CB -1.250 31.352 32.600 0.003 0.000 1.330 144 M HN 0.067 nan 8.290 nan 0.000 0.403 145 A N 0.165 122.997 122.820 0.019 0.000 2.346 145 A HA 0.246 4.566 4.320 0.000 0.000 0.252 145 A C 1.362 178.962 177.584 0.027 0.000 1.089 145 A CA 0.359 52.413 52.037 0.028 0.000 0.797 145 A CB 0.454 19.473 19.000 0.032 0.000 1.047 145 A HN 0.587 nan 8.150 nan 0.000 0.494 146 E N -0.836 119.385 120.200 0.035 0.000 4.807 146 E HA -0.355 3.995 4.350 0.000 0.000 0.171 146 E C 1.407 178.029 176.600 0.035 0.000 1.266 146 E CA 2.574 58.993 56.400 0.032 0.000 2.327 146 E CB -1.828 27.885 29.700 0.022 0.000 1.829 146 E HN 1.449 nan 8.360 nan 0.000 0.414 147 A N 0.730 123.568 122.820 0.030 0.000 2.186 147 A HA -0.109 4.211 4.320 0.000 0.000 0.219 147 A C 1.482 179.098 177.584 0.053 0.000 1.159 147 A CA 1.672 53.728 52.037 0.031 0.000 0.680 147 A CB -0.642 18.371 19.000 0.021 0.000 0.787 147 A HN 0.513 nan 8.150 nan 0.000 0.467 148 N N -1.679 117.064 118.700 0.071 0.000 2.291 148 N HA 0.122 4.862 4.740 0.000 0.000 0.244 148 N C 0.943 176.564 175.510 0.184 0.000 1.216 148 N CA -0.220 52.914 53.050 0.139 0.000 0.879 148 N CB 0.326 38.857 38.487 0.073 0.000 1.167 148 N HN 0.406 nan 8.380 nan 0.000 0.515 149 R N 1.465 122.025 120.500 0.101 0.000 2.417 149 R HA -0.050 4.290 4.340 0.000 0.000 0.220 149 R C 1.754 178.090 176.300 0.060 0.000 1.128 149 R CA 0.773 56.920 56.100 0.078 0.000 1.048 149 R CB -0.080 30.244 30.300 0.040 0.000 0.835 149 R HN 0.225 nan 8.270 nan 0.000 0.483 150 A N -0.217 122.643 122.820 0.066 0.000 2.019 150 A HA -0.134 4.186 4.320 0.000 0.000 0.219 150 A C 0.327 177.748 177.584 -0.273 0.000 1.164 150 A CA 0.847 52.811 52.037 -0.122 0.000 0.644 150 A CB -0.153 18.726 19.000 -0.201 0.000 0.805 150 A HN 0.431 nan 8.150 nan 0.000 0.449 151 Y N -0.968 119.263 120.300 -0.115 0.000 2.696 151 Y HA 0.551 5.101 4.550 0.000 0.000 0.378 151 Y C 1.456 177.243 175.900 -0.189 0.000 1.012 151 Y CA -0.441 57.479 58.100 -0.300 0.000 1.396 151 Y CB -0.311 38.047 38.460 -0.171 0.000 1.415 151 Y HN 0.223 nan 8.280 nan 0.000 0.569 152 A N -0.368 122.479 122.820 0.044 0.000 2.081 152 A HA -0.078 4.242 4.320 0.000 0.000 0.214 152 A C 1.574 179.210 177.584 0.088 0.000 1.158 152 A CA 0.679 52.765 52.037 0.081 0.000 0.724 152 A CB -0.551 18.495 19.000 0.077 0.000 0.826 152 A HN 0.663 nan 8.150 nan 0.000 0.463 153 H N -2.594 116.400 119.070 -0.126 0.000 2.592 153 H HA 0.172 4.728 4.556 0.000 0.000 0.291 153 H C -0.404 175.037 175.328 0.189 0.000 1.052 153 H CA -0.212 55.803 56.048 -0.056 0.000 1.175 153 H CB -1.007 28.657 29.762 -0.164 0.000 1.378 153 H HN 0.679 nan 8.280 nan 0.000 0.576 154 Y N 0.955 121.218 120.300 -0.061 0.000 2.666 154 Y HA 0.326 4.876 4.550 0.000 0.000 0.264 154 Y C 0.175 176.192 175.900 0.194 0.000 1.054 154 Y CA -0.816 57.307 58.100 0.038 0.000 1.121 154 Y CB 0.679 39.144 38.460 0.008 0.000 1.190 154 Y HN -0.002 nan 8.280 nan 0.000 0.587 155 R N 2.716 123.393 120.500 0.295 0.000 3.235 155 R HA 0.046 4.386 4.340 0.000 0.000 0.232 155 R C -0.077 176.342 176.300 0.199 0.000 1.475 155 R CA -0.362 55.858 56.100 0.201 0.000 1.405 155 R CB 0.040 30.399 30.300 0.099 0.000 1.266 155 R HN 0.329 nan 8.270 nan 0.000 0.650 156 W N 0.000 121.336 121.300 0.060 0.000 2.388 156 W HA 0.000 4.660 4.660 0.000 0.000 0.303 156 W CA 0.000 57.366 57.345 0.036 0.000 1.226 156 W CB 0.000 29.469 29.460 0.015 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535