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 2xsy_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 0.000 177.593 177.584 0.015 0.000 1.274 2 A CA 0.000 52.043 52.037 0.011 0.000 0.836 2 A CB 0.000 19.007 19.000 0.012 0.000 0.831 3 R N 0.006 120.513 120.500 0.011 0.000 2.206 3 R HA 0.159 4.499 4.340 0.000 0.000 0.198 3 R C 1.935 178.243 176.300 0.013 0.000 0.986 3 R CA 0.841 56.949 56.100 0.013 0.000 1.029 3 R CB 0.127 30.432 30.300 0.008 0.000 0.966 3 R HN 0.701 nan 8.270 nan 0.000 0.487 4 R N -0.398 120.108 120.500 0.010 0.000 2.048 4 R HA 0.084 4.424 4.340 0.000 0.000 0.224 4 R C 0.547 176.853 176.300 0.011 0.000 1.163 4 R CA 0.835 56.941 56.100 0.009 0.000 0.956 4 R CB 0.055 30.359 30.300 0.006 0.000 0.849 4 R HN -0.127 nan 8.270 nan 0.000 0.435 5 R N -0.002 120.503 120.500 0.009 0.000 2.893 5 R HA 0.290 4.630 4.340 0.000 0.000 0.245 5 R C -0.148 176.158 176.300 0.009 0.000 1.192 5 R CA -0.674 55.431 56.100 0.008 0.000 1.077 5 R CB 0.540 30.842 30.300 0.005 0.000 1.253 5 R HN -0.068 nan 8.270 nan 0.000 0.505 6 R N 1.227 121.731 120.500 0.007 0.000 4.496 6 R HA 0.281 4.621 4.340 0.000 0.000 0.211 6 R C -0.074 176.227 176.300 0.001 0.000 1.738 6 R CA 0.656 56.759 56.100 0.005 0.000 1.528 6 R CB -0.858 29.443 30.300 0.001 0.000 1.414 6 R HN 0.745 nan 8.270 nan 0.000 0.812 7 A N 1.474 124.296 122.820 0.002 0.000 5.568 7 A HA -0.312 4.008 4.320 0.000 0.000 0.322 7 A C 0.179 177.761 177.584 -0.003 0.000 1.802 7 A CA 1.511 53.547 52.037 -0.001 0.000 0.727 7 A CB -0.697 18.301 19.000 -0.002 0.000 1.362 7 A HN 0.632 nan 8.150 nan 0.000 0.396 8 E N -3.045 117.152 120.200 -0.006 0.000 2.430 8 E HA 0.346 4.696 4.350 0.000 0.000 0.291 8 E C -0.983 175.611 176.600 -0.009 0.000 1.100 8 E CA 0.534 56.930 56.400 -0.006 0.000 0.610 8 E CB -0.366 29.331 29.700 -0.005 0.000 1.222 8 E HN 1.353 nan 8.360 nan 0.000 0.407 9 V N 3.804 123.711 119.914 -0.011 0.000 2.506 9 V HA -0.004 4.116 4.120 0.000 0.000 0.296 9 V C 1.588 177.675 176.094 -0.012 0.000 1.004 9 V CA 0.596 62.888 62.300 -0.014 0.000 1.150 9 V CB -0.018 31.796 31.823 -0.016 0.000 0.911 9 V HN 0.465 nan 8.190 nan 0.000 0.476 10 R N 3.189 123.681 120.500 -0.013 0.000 3.073 10 R HA 0.144 4.484 4.340 0.000 0.000 0.290 10 R C 0.071 176.365 176.300 -0.010 0.000 1.130 10 R CA -0.266 55.827 56.100 -0.011 0.000 1.186 10 R CB 0.241 30.534 30.300 -0.013 0.000 1.166 10 R HN 0.687 nan 8.270 nan 0.000 0.563 11 Q N 1.470 121.266 119.800 -0.007 0.000 2.337 11 Q HA 0.287 4.627 4.340 0.000 0.000 0.264 11 Q C -1.137 174.861 176.000 -0.003 0.000 1.007 11 Q CA -0.300 55.500 55.803 -0.005 0.000 0.727 11 Q CB 1.223 29.960 28.738 -0.002 0.000 1.256 11 Q HN 0.498 nan 8.270 nan 0.000 0.467 12 L N 1.663 122.883 121.223 -0.004 0.000 2.492 12 L HA 0.099 4.439 4.340 0.000 0.000 0.280 12 L C 0.611 177.483 176.870 0.004 0.000 1.240 12 L CA 0.331 55.169 54.840 -0.003 0.000 0.831 12 L CB 0.379 42.435 42.059 -0.005 0.000 1.100 12 L HN 0.570 nan 8.230 nan 0.000 0.505 13 Q N 2.767 122.570 119.800 0.005 0.000 2.307 13 Q HA 0.357 4.697 4.340 0.000 0.000 0.262 13 Q C -2.323 173.690 176.000 0.021 0.000 0.961 13 Q CA -1.878 53.933 55.803 0.014 0.000 0.882 13 Q CB 1.744 30.491 28.738 0.015 0.000 1.264 13 Q HN 0.268 nan 8.270 nan 0.000 0.446 14 P HA -0.182 nan 4.420 nan 0.000 0.271 14 P C -0.841 176.494 177.300 0.058 0.000 1.197 14 P CA 0.295 63.422 63.100 0.045 0.000 0.777 14 P CB 0.438 32.168 31.700 0.051 0.000 0.827 15 D N 0.838 121.286 120.400 0.080 0.000 2.400 15 D HA -0.025 4.615 4.640 0.000 0.000 0.238 15 D C 0.379 176.767 176.300 0.146 0.000 1.157 15 D CA 0.350 54.426 54.000 0.127 0.000 0.889 15 D CB 0.308 41.204 40.800 0.160 0.000 1.199 15 D HN 0.202 nan 8.370 nan 0.000 0.436 16 L N 2.664 123.987 121.223 0.166 0.000 2.783 16 L HA 0.164 4.504 4.340 0.000 0.000 0.236 16 L C 0.646 177.585 176.870 0.116 0.000 1.225 16 L CA -0.328 54.583 54.840 0.119 0.000 1.026 16 L CB 0.079 42.194 42.059 0.094 0.000 1.314 16 L HN 0.254 nan 8.230 nan 0.000 0.489 17 V N -2.959 117.077 119.914 0.203 0.000 3.151 17 V HA 0.033 4.153 4.120 0.000 0.000 0.235 17 V C 0.834 177.073 176.094 0.243 0.000 1.501 17 V CA 0.160 62.569 62.300 0.181 0.000 1.211 17 V CB 0.231 32.150 31.823 0.160 0.000 1.049 17 V HN 0.198 nan 8.190 nan 0.000 0.455 18 Y N 0.957 121.293 120.300 0.061 0.000 2.426 18 Y HA 0.615 5.165 4.550 0.000 0.000 0.249 18 Y C 1.818 177.750 175.900 0.053 0.000 1.103 18 Y CA -0.402 57.733 58.100 0.058 0.000 1.256 18 Y CB 0.098 38.609 38.460 0.086 0.000 1.208 18 Y HN 0.291 nan 8.280 nan 0.000 0.519 19 G N 1.583 110.519 108.800 0.227 0.000 2.314 19 G HA2 -0.255 3.705 3.960 0.000 0.000 0.292 19 G HA3 -0.255 3.705 3.960 0.000 0.000 0.292 19 G C -0.594 174.380 174.900 0.124 0.000 1.059 19 G CA 0.493 45.676 45.100 0.137 0.000 0.982 19 G HN 0.297 nan 8.290 nan 0.000 0.505 20 D N -0.268 120.204 120.400 0.119 0.000 2.408 20 D HA 0.436 5.076 4.640 0.000 0.000 0.243 20 D C 1.847 178.173 176.300 0.043 0.000 1.075 20 D CA 0.048 54.094 54.000 0.077 0.000 0.832 20 D CB 1.779 42.620 40.800 0.068 0.000 1.162 20 D HN 0.404 nan 8.370 nan 0.000 0.515 21 V N 3.161 123.100 119.914 0.042 0.000 2.282 21 V HA -0.219 3.901 4.120 0.000 0.000 0.249 21 V C 2.408 178.518 176.094 0.027 0.000 1.057 21 V CA 1.155 63.472 62.300 0.027 0.000 1.032 21 V CB -1.014 30.825 31.823 0.025 0.000 0.645 21 V HN 0.580 nan 8.190 nan 0.000 0.447 22 L N -0.399 120.856 121.223 0.054 0.000 2.191 22 L HA -0.091 4.249 4.340 0.000 0.000 0.212 22 L C 2.509 179.449 176.870 0.116 0.000 1.103 22 L CA 1.246 56.144 54.840 0.097 0.000 0.769 22 L CB -0.131 42.004 42.059 0.127 0.000 0.908 22 L HN 0.252 nan 8.230 nan 0.000 0.438 23 V N -0.399 119.506 119.914 -0.015 0.000 2.343 23 V HA -0.301 3.819 4.120 0.000 0.000 0.247 23 V C 2.678 178.602 176.094 -0.283 0.000 1.051 23 V CA 2.261 64.389 62.300 -0.285 0.000 1.036 23 V CB -0.922 30.695 31.823 -0.345 0.000 0.654 23 V HN 0.732 nan 8.190 nan 0.000 0.451 24 T N -1.229 113.247 114.554 -0.131 0.000 2.777 24 T HA -0.095 4.255 4.350 0.000 0.000 0.266 24 T C 1.981 176.624 174.700 -0.095 0.000 1.040 24 T CA 1.347 63.378 62.100 -0.115 0.000 1.141 24 T CB -0.509 68.333 68.868 -0.044 0.000 0.868 24 T HN 0.445 nan 8.240 nan 0.000 0.444 25 A N 1.504 124.304 122.820 -0.033 0.000 1.859 25 A HA -0.032 4.288 4.320 0.000 0.000 0.217 25 A C 2.085 179.672 177.584 0.005 0.000 1.198 25 A CA 1.890 53.924 52.037 -0.006 0.000 0.629 25 A CB -1.410 17.608 19.000 0.031 0.000 0.830 25 A HN 0.500 nan 8.150 nan 0.000 0.446 26 F N 0.081 119.965 119.950 -0.110 0.000 2.095 26 F HA -0.151 4.376 4.527 0.000 0.000 0.298 26 F C 1.967 177.636 175.800 -0.218 0.000 1.104 26 F CA 1.657 59.591 58.000 -0.109 0.000 1.232 26 F CB -0.332 38.683 39.000 0.025 0.000 0.987 26 F HN 0.193 nan 8.300 nan 0.000 0.475 27 I N 0.277 120.653 120.570 -0.323 0.000 2.700 27 I HA -0.325 3.845 4.170 0.000 0.000 0.261 27 I C 1.835 177.779 176.117 -0.289 0.000 1.219 27 I CA 0.876 61.930 61.300 -0.411 0.000 1.463 27 I CB -0.401 37.379 38.000 -0.368 0.000 1.092 27 I HN 0.231 nan 8.210 nan 0.000 0.452 28 N N 0.616 119.184 118.700 -0.220 0.000 2.220 28 N HA -0.097 4.643 4.740 0.000 0.000 0.182 28 N C 1.623 177.021 175.510 -0.187 0.000 1.023 28 N CA 0.831 53.785 53.050 -0.160 0.000 0.856 28 N CB -0.124 38.298 38.487 -0.107 0.000 0.997 28 N HN 0.180 nan 8.380 nan 0.000 0.429 29 K N 1.328 121.590 120.400 -0.230 0.000 2.362 29 K HA -0.033 4.287 4.320 0.000 0.000 0.202 29 K C 1.708 178.147 176.600 -0.269 0.000 1.045 29 K CA 0.531 56.679 56.287 -0.232 0.000 0.936 29 K CB -0.180 32.171 32.500 -0.248 0.000 0.747 29 K HN 0.329 nan 8.250 nan 0.000 0.467 30 I N -0.003 120.363 120.570 -0.340 0.000 3.030 30 I HA 0.033 4.203 4.170 0.000 0.000 0.270 30 I C 1.427 177.449 176.117 -0.159 0.000 1.211 30 I CA 0.036 61.173 61.300 -0.271 0.000 1.479 30 I CB -0.598 37.206 38.000 -0.327 0.000 1.105 30 I HN 0.158 nan 8.210 nan 0.000 0.447 31 M N 2.074 121.587 119.600 -0.145 0.000 2.245 31 M HA 0.179 4.659 4.480 0.000 0.000 0.330 31 M C -0.455 175.800 176.300 -0.075 0.000 1.098 31 M CA 0.740 55.983 55.300 -0.095 0.000 1.172 31 M CB 0.627 33.176 32.600 -0.085 0.000 1.467 31 M HN 0.041 nan 8.290 nan 0.000 0.454 32 R N 2.329 122.798 120.500 -0.053 0.000 2.584 32 R HA 0.244 4.584 4.340 0.000 0.000 0.276 32 R C -1.086 175.196 176.300 -0.030 0.000 1.046 32 R CA -0.787 55.289 56.100 -0.040 0.000 0.906 32 R CB 1.273 31.552 30.300 -0.035 0.000 1.215 32 R HN 0.919 nan 8.270 nan 0.000 0.449 33 D N 1.155 121.540 120.400 -0.026 0.000 2.983 33 D HA -0.214 4.426 4.640 0.000 0.000 0.225 33 D C 0.753 177.042 176.300 -0.018 0.000 1.174 33 D CA 1.678 55.666 54.000 -0.019 0.000 0.831 33 D CB -0.833 39.958 40.800 -0.015 0.000 1.104 33 D HN 1.124 nan 8.370 nan 0.000 0.421 34 G N 0.290 109.076 108.800 -0.023 0.000 2.155 34 G HA2 -0.400 3.560 3.960 0.000 0.000 0.257 34 G HA3 -0.400 3.560 3.960 0.000 0.000 0.257 34 G C 0.502 175.392 174.900 -0.016 0.000 0.983 34 G CA 0.720 45.808 45.100 -0.020 0.000 0.676 34 G HN 0.480 nan 8.290 nan 0.000 0.528 35 K N 0.378 120.767 120.400 -0.017 0.000 3.225 35 K HA 0.199 4.519 4.320 0.000 0.000 0.282 35 K C 1.815 178.407 176.600 -0.013 0.000 1.060 35 K CA 0.357 56.637 56.287 -0.012 0.000 1.186 35 K CB 0.131 32.625 32.500 -0.010 0.000 1.214 35 K HN 0.423 nan 8.250 nan 0.000 0.428 36 K N 1.234 121.625 120.400 -0.015 0.000 2.293 36 K HA -0.260 4.060 4.320 0.000 0.000 0.204 36 K C 1.688 178.287 176.600 -0.001 0.000 1.045 36 K CA 1.196 57.471 56.287 -0.019 0.000 0.933 36 K CB 0.041 32.532 32.500 -0.016 0.000 0.736 36 K HN 0.289 nan 8.250 nan 0.000 0.463 37 N N 1.143 119.851 118.700 0.013 0.000 2.028 37 N HA -0.194 4.546 4.740 0.000 0.000 0.194 37 N C 1.911 177.442 175.510 0.034 0.000 1.050 37 N CA 1.490 54.560 53.050 0.034 0.000 0.848 37 N CB -0.261 38.245 38.487 0.032 0.000 1.038 37 N HN 0.209 nan 8.380 nan 0.000 0.423 38 L N 1.419 122.653 121.223 0.018 0.000 2.064 38 L HA -0.180 4.160 4.340 0.000 0.000 0.216 38 L C 2.196 179.068 176.870 0.002 0.000 1.077 38 L CA 2.373 57.220 54.840 0.012 0.000 0.766 38 L CB -1.051 41.008 42.059 0.001 0.000 0.890 38 L HN 0.251 nan 8.230 nan 0.000 0.435 39 A N -0.803 122.006 122.820 -0.019 0.000 1.930 39 A HA 0.125 4.446 4.320 0.000 0.000 0.215 39 A C 2.464 180.015 177.584 -0.055 0.000 1.176 39 A CA 1.405 53.411 52.037 -0.051 0.000 0.632 39 A CB -1.078 17.868 19.000 -0.090 0.000 0.819 39 A HN 0.614 nan 8.150 nan 0.000 0.445 40 A N 0.117 122.915 122.820 -0.036 0.000 1.908 40 A HA -0.200 4.121 4.320 0.000 0.000 0.218 40 A C 2.188 179.761 177.584 -0.017 0.000 1.181 40 A CA 1.721 53.723 52.037 -0.059 0.000 0.627 40 A CB -0.504 18.566 19.000 0.118 0.000 0.818 40 A HN 0.550 nan 8.150 nan 0.000 0.445 41 R N -0.498 120.063 120.500 0.101 0.000 2.205 41 R HA -0.174 4.166 4.340 0.000 0.000 0.221 41 R C 2.041 178.392 176.300 0.086 0.000 1.101 41 R CA 2.085 58.269 56.100 0.140 0.000 0.869 41 R CB -0.790 29.561 30.300 0.085 0.000 0.815 41 R HN 0.583 nan 8.270 nan 0.000 0.434 42 I N 0.113 120.711 120.570 0.046 0.000 2.161 42 I HA -0.401 3.769 4.170 0.000 0.000 0.246 42 I C 2.393 178.539 176.117 0.048 0.000 1.048 42 I CA 1.771 63.094 61.300 0.037 0.000 1.314 42 I CB -0.567 37.448 38.000 0.025 0.000 1.014 42 I HN 0.252 nan 8.210 nan 0.000 0.418 43 F N 1.195 121.065 119.950 -0.134 0.000 2.134 43 F HA -0.224 4.303 4.527 0.000 0.000 0.299 43 F C 2.396 178.107 175.800 -0.147 0.000 1.097 43 F CA 1.349 59.241 58.000 -0.180 0.000 1.264 43 F CB -0.807 37.955 39.000 -0.396 0.000 1.001 43 F HN -0.001 nan 8.300 nan 0.000 0.479 44 Y N 0.516 120.675 120.300 -0.236 0.000 2.200 44 Y HA -0.209 4.341 4.550 0.000 0.000 0.290 44 Y C 2.276 178.055 175.900 -0.202 0.000 1.137 44 Y CA 0.698 58.617 58.100 -0.302 0.000 1.163 44 Y CB -0.547 37.873 38.460 -0.067 0.000 0.988 44 Y HN 0.028 nan 8.280 nan 0.000 0.518 45 D N 0.298 120.727 120.400 0.048 0.000 2.221 45 D HA -0.196 4.444 4.640 0.000 0.000 0.204 45 D C 2.047 178.334 176.300 -0.022 0.000 0.982 45 D CA 1.227 55.239 54.000 0.021 0.000 0.857 45 D CB -0.437 40.377 40.800 0.024 0.000 0.934 45 D HN 0.386 nan 8.370 nan 0.000 0.475 46 A N 0.559 123.336 122.820 -0.072 0.000 1.832 46 A HA -0.172 4.148 4.320 0.000 0.000 0.214 46 A C 2.473 179.999 177.584 -0.096 0.000 1.200 46 A CA 1.466 53.458 52.037 -0.076 0.000 0.610 46 A CB -1.117 17.845 19.000 -0.063 0.000 0.842 46 A HN 0.390 nan 8.150 nan 0.000 0.444 47 C N -0.068 119.101 119.300 -0.218 0.000 2.365 47 C HA -0.278 4.183 4.460 0.000 0.000 0.269 47 C C 2.655 177.625 174.990 -0.033 0.000 1.131 47 C CA 1.742 60.681 59.018 -0.131 0.000 1.827 47 C CB -1.517 26.158 27.740 -0.109 0.000 2.131 47 C HN 0.666 nan 8.230 nan 0.000 0.450 48 K N 0.507 120.892 120.400 -0.026 0.000 2.001 48 K HA -0.043 4.277 4.320 0.000 0.000 0.208 48 K C 1.689 178.293 176.600 0.006 0.000 1.048 48 K CA 1.144 57.428 56.287 -0.005 0.000 0.932 48 K CB -0.251 32.248 32.500 -0.001 0.000 0.715 48 K HN 0.373 nan 8.250 nan 0.000 0.437 49 I N 1.469 122.044 120.570 0.008 0.000 2.850 49 I HA -0.175 3.995 4.170 0.000 0.000 0.266 49 I C 1.870 178.016 176.117 0.047 0.000 1.257 49 I CA 1.009 62.326 61.300 0.028 0.000 1.465 49 I CB -0.948 37.067 38.000 0.026 0.000 1.091 49 I HN 0.153 nan 8.210 nan 0.000 0.467 50 I N 0.317 120.907 120.570 0.033 0.000 2.716 50 I HA -0.097 4.073 4.170 0.000 0.000 0.259 50 I C 2.351 178.490 176.117 0.038 0.000 1.172 50 I CA 0.831 62.157 61.300 0.045 0.000 1.478 50 I CB -0.725 37.299 38.000 0.040 0.000 1.104 50 I HN 0.260 nan 8.210 nan 0.000 0.439 51 Q N 0.522 120.337 119.800 0.026 0.000 2.245 51 Q HA -0.091 4.249 4.340 0.000 0.000 0.201 51 Q C 1.754 177.766 176.000 0.021 0.000 0.955 51 Q CA 0.783 56.598 55.803 0.020 0.000 0.870 51 Q CB 0.166 28.910 28.738 0.010 0.000 0.945 51 Q HN 0.495 nan 8.270 nan 0.000 0.461 52 E N 1.170 121.385 120.200 0.026 0.000 1.983 52 E HA -0.105 4.245 4.350 0.000 0.000 0.202 52 E C 1.792 178.411 176.600 0.032 0.000 0.944 52 E CA 0.325 56.742 56.400 0.028 0.000 0.903 52 E CB -0.250 29.472 29.700 0.036 0.000 0.843 52 E HN 0.031 nan 8.360 nan 0.000 0.542 53 K N 0.066 120.493 120.400 0.044 0.000 2.056 53 K HA -0.179 4.142 4.320 0.000 0.000 0.225 53 K C 1.558 178.173 176.600 0.026 0.000 1.053 53 K CA 1.553 57.863 56.287 0.038 0.000 0.966 53 K CB -1.058 31.474 32.500 0.054 0.000 0.735 53 K HN 0.334 nan 8.250 nan 0.000 0.455 54 T N -2.227 112.346 114.554 0.031 0.000 2.940 54 T HA 0.505 4.855 4.350 0.000 0.000 0.288 54 T C 1.045 175.760 174.700 0.024 0.000 1.033 54 T CA -0.158 61.957 62.100 0.025 0.000 1.033 54 T CB 1.880 70.765 68.868 0.029 0.000 1.079 54 T HN 0.245 nan 8.240 nan 0.000 0.496 55 G N 1.438 110.250 108.800 0.020 0.000 2.683 55 G HA2 0.081 4.041 3.960 0.000 0.000 0.213 55 G HA3 0.081 4.041 3.960 0.000 0.000 0.213 55 G C 0.479 175.392 174.900 0.022 0.000 1.142 55 G CA -0.032 45.079 45.100 0.018 0.000 0.793 55 G HN 0.634 nan 8.290 nan 0.000 0.534 56 Q N 1.383 121.200 119.800 0.028 0.000 2.386 56 Q HA 0.115 4.455 4.340 0.000 0.000 0.282 56 Q C -0.327 175.700 176.000 0.044 0.000 1.050 56 Q CA 0.298 56.122 55.803 0.036 0.000 0.918 56 Q CB 0.518 29.280 28.738 0.041 0.000 1.266 56 Q HN 0.398 nan 8.270 nan 0.000 0.423 57 E N 4.053 124.283 120.200 0.050 0.000 2.360 57 E HA 0.026 4.376 4.350 0.000 0.000 0.269 57 E C -1.470 175.186 176.600 0.092 0.000 1.022 57 E CA -1.215 55.220 56.400 0.059 0.000 0.887 57 E CB 0.042 29.778 29.700 0.060 0.000 0.990 57 E HN 0.319 nan 8.360 nan 0.000 0.426 58 P HA -0.309 nan 4.420 nan 0.000 0.214 58 P C 1.430 178.822 177.300 0.153 0.000 1.172 58 P CA 1.150 64.316 63.100 0.110 0.000 0.925 58 P CB 0.171 31.933 31.700 0.104 0.000 0.793 59 L N 0.292 121.659 121.223 0.241 0.000 1.963 59 L HA -0.224 4.116 4.340 0.000 0.000 0.220 59 L C 2.689 179.695 176.870 0.226 0.000 1.076 59 L CA 2.504 57.488 54.840 0.240 0.000 0.772 59 L CB -1.589 40.688 42.059 0.363 0.000 0.892 59 L HN -0.179 nan 8.230 nan 0.000 0.435 60 K N -0.900 119.606 120.400 0.176 0.000 2.127 60 K HA -0.220 4.100 4.320 0.000 0.000 0.212 60 K C 1.841 178.511 176.600 0.117 0.000 1.050 60 K CA 2.183 58.547 56.287 0.128 0.000 0.929 60 K CB -0.849 31.706 32.500 0.092 0.000 0.715 60 K HN 0.367 nan 8.250 nan 0.000 0.457 61 V N 0.158 120.148 119.914 0.126 0.000 2.244 61 V HA -0.211 3.909 4.120 0.000 0.000 0.244 61 V C 1.924 178.091 176.094 0.122 0.000 1.042 61 V CA 1.915 64.278 62.300 0.104 0.000 1.006 61 V CB -0.651 31.235 31.823 0.104 0.000 0.641 61 V HN 0.308 nan 8.190 nan 0.000 0.446 62 F N 1.687 121.628 119.950 -0.016 0.000 2.052 62 F HA -0.415 4.112 4.527 0.000 0.000 0.297 62 F C 2.590 178.342 175.800 -0.080 0.000 1.166 62 F CA 2.826 60.781 58.000 -0.075 0.000 1.218 62 F CB -0.701 38.259 39.000 -0.067 0.000 0.943 62 F HN 0.098 nan 8.300 nan 0.000 0.521 63 K N 0.418 120.887 120.400 0.114 0.000 2.090 63 K HA -0.376 3.944 4.320 0.000 0.000 0.218 63 K C 2.095 178.643 176.600 -0.086 0.000 1.055 63 K CA 2.407 58.679 56.287 -0.025 0.000 0.941 63 K CB -1.041 31.509 32.500 0.082 0.000 0.722 63 K HN 0.590 nan 8.250 nan 0.000 0.458 64 Q N -0.139 119.646 119.800 -0.026 0.000 2.002 64 Q HA -0.120 4.220 4.340 0.000 0.000 0.204 64 Q C 1.942 177.898 176.000 -0.074 0.000 0.988 64 Q CA 2.681 58.464 55.803 -0.033 0.000 0.843 64 Q CB -0.923 27.816 28.738 0.003 0.000 0.908 64 Q HN 0.377 nan 8.270 nan 0.000 0.420 65 A N 0.130 122.895 122.820 -0.093 0.000 1.869 65 A HA -0.215 4.105 4.320 0.000 0.000 0.218 65 A C 2.405 179.878 177.584 -0.183 0.000 1.203 65 A CA 2.047 54.012 52.037 -0.120 0.000 0.638 65 A CB -1.362 17.565 19.000 -0.122 0.000 0.831 65 A HN 0.346 nan 8.150 nan 0.000 0.450 66 V N 0.317 120.021 119.914 -0.350 0.000 2.636 66 V HA -0.279 3.841 4.120 0.000 0.000 0.258 66 V C 2.568 178.548 176.094 -0.190 0.000 1.092 66 V CA 2.627 64.705 62.300 -0.370 0.000 1.110 66 V CB -0.678 30.779 31.823 -0.610 0.000 0.685 66 V HN 0.818 nan 8.190 nan 0.000 0.481 67 E N 0.859 120.977 120.200 -0.137 0.000 2.046 67 E HA -0.147 4.203 4.350 0.000 0.000 0.190 67 E C 1.812 178.390 176.600 -0.037 0.000 0.982 67 E CA 1.477 57.832 56.400 -0.075 0.000 0.800 67 E CB -0.347 29.319 29.700 -0.056 0.000 0.756 67 E HN 0.612 nan 8.360 nan 0.000 0.449 68 N N 0.003 118.684 118.700 -0.031 0.000 2.571 68 N HA -0.051 4.689 4.740 0.000 0.000 0.189 68 N C 1.012 176.538 175.510 0.026 0.000 1.154 68 N CA 0.767 53.815 53.050 -0.003 0.000 0.907 68 N CB 0.609 39.093 38.487 -0.005 0.000 0.977 68 N HN 0.141 nan 8.380 nan 0.000 0.449 69 V N 0.036 119.971 119.914 0.035 0.000 3.471 69 V HA 0.053 4.173 4.120 0.000 0.000 0.258 69 V C 0.901 177.101 176.094 0.177 0.000 1.192 69 V CA 0.171 62.545 62.300 0.123 0.000 1.116 69 V CB -0.007 31.904 31.823 0.148 0.000 0.792 69 V HN 0.077 nan 8.190 nan 0.000 0.459 70 K N 3.096 123.545 120.400 0.081 0.000 2.447 70 K HA 0.139 4.459 4.320 0.000 0.000 0.281 70 K C -2.307 174.358 176.600 0.108 0.000 1.031 70 K CA -0.964 55.363 56.287 0.066 0.000 1.019 70 K CB 0.445 32.949 32.500 0.007 0.000 0.918 70 K HN 0.254 nan 8.250 nan 0.000 0.476 71 P HA 0.151 nan 4.420 nan 0.000 0.281 71 P C -0.286 177.061 177.300 0.079 0.000 1.249 71 P CA -0.394 62.794 63.100 0.147 0.000 0.810 71 P CB 1.571 33.418 31.700 0.246 0.000 1.008 72 R N 2.409 122.945 120.500 0.060 0.000 2.066 72 R HA 0.188 4.529 4.340 0.000 0.000 0.224 72 R C 0.751 177.073 176.300 0.035 0.000 1.122 72 R CA 1.714 57.837 56.100 0.037 0.000 0.974 72 R CB -0.237 30.080 30.300 0.029 0.000 0.871 72 R HN 0.515 nan 8.270 nan 0.000 0.435 73 M N -0.879 118.749 119.600 0.046 0.000 2.664 73 M HA 0.346 4.826 4.480 0.000 0.000 0.279 73 M C -1.040 175.300 176.300 0.067 0.000 1.275 73 M CA -0.929 54.399 55.300 0.047 0.000 0.829 73 M CB 2.904 35.526 32.600 0.038 0.000 1.727 73 M HN 0.091 nan 8.290 nan 0.000 0.459 74 E N -0.500 119.741 120.200 0.069 0.000 2.442 74 E HA 0.803 5.153 4.350 0.000 0.000 0.261 74 E C -1.535 175.112 176.600 0.079 0.000 0.935 74 E CA -1.094 55.358 56.400 0.086 0.000 0.856 74 E CB 1.570 31.333 29.700 0.105 0.000 1.571 74 E HN 0.361 nan 8.360 nan 0.000 0.431 75 V N 0.178 120.142 119.914 0.084 0.000 2.459 75 V HA 0.605 4.725 4.120 0.000 0.000 0.295 75 V C -0.443 175.704 176.094 0.088 0.000 1.029 75 V CA -0.817 61.534 62.300 0.085 0.000 0.874 75 V CB 0.942 32.812 31.823 0.079 0.000 0.985 75 V HN 0.542 nan 8.190 nan 0.000 0.438 76 R N 1.961 122.520 120.500 0.099 0.000 2.621 76 R HA 0.574 4.914 4.340 0.000 0.000 0.284 76 R C -0.507 175.857 176.300 0.107 0.000 0.998 76 R CA -0.523 55.640 56.100 0.104 0.000 0.895 76 R CB 2.227 32.600 30.300 0.122 0.000 1.195 76 R HN 0.734 nan 8.270 nan 0.000 0.450 77 S N 1.683 117.430 115.700 0.079 0.000 2.568 77 S HA 0.197 4.668 4.470 0.000 0.000 0.282 77 S C 0.021 174.652 174.600 0.050 0.000 1.338 77 S CA 0.002 58.233 58.200 0.051 0.000 1.045 77 S CB 0.641 63.848 63.200 0.012 0.000 0.873 77 S HN 0.361 nan 8.310 nan 0.000 0.516 78 R N 1.095 121.613 120.500 0.030 0.000 2.854 78 R HA 0.424 4.764 4.340 0.000 0.000 0.271 78 R C -0.572 175.656 176.300 -0.119 0.000 0.994 78 R CA -1.012 55.079 56.100 -0.014 0.000 0.945 78 R CB 0.843 31.184 30.300 0.069 0.000 1.194 78 R HN 0.582 nan 8.270 nan 0.000 0.476 79 R N 2.621 123.006 120.500 -0.193 0.000 2.410 79 R HA 0.356 4.696 4.340 0.000 0.000 0.288 79 R C -0.442 175.703 176.300 -0.257 0.000 1.051 79 R CA 0.484 56.449 56.100 -0.224 0.000 1.021 79 R CB 0.802 30.958 30.300 -0.241 0.000 1.032 79 R HN 0.577 nan 8.270 nan 0.000 0.481 80 V N -0.298 119.457 119.914 -0.265 0.000 3.506 80 V HA 0.450 4.570 4.120 0.000 0.000 0.192 80 V C 0.443 176.409 176.094 -0.214 0.000 1.522 80 V CA 0.429 62.565 62.300 -0.272 0.000 1.124 80 V CB -0.409 31.220 31.823 -0.323 0.000 1.112 80 V HN 0.936 nan 8.190 nan 0.000 0.532 81 G N -0.327 108.322 108.800 -0.251 0.000 2.364 81 G HA2 0.463 4.423 3.960 0.000 0.000 0.286 81 G HA3 0.463 4.423 3.960 0.000 0.000 0.286 81 G C 0.040 174.812 174.900 -0.214 0.000 1.241 81 G CA 0.079 45.065 45.100 -0.189 0.000 0.887 81 G HN 1.192 nan 8.290 nan 0.000 0.484 82 G N 0.180 108.882 108.800 -0.163 0.000 2.909 82 G HA2 0.610 4.570 3.960 0.000 0.000 0.269 82 G HA3 0.610 4.570 3.960 0.000 0.000 0.269 82 G C 0.251 175.033 174.900 -0.198 0.000 0.726 82 G CA 1.472 46.481 45.100 -0.152 0.000 2.082 82 G HN 1.730 nan 8.290 nan 0.000 0.588 83 A N 1.642 124.281 122.820 -0.301 0.000 2.513 83 A HA 0.508 4.828 4.320 0.000 0.000 0.296 83 A C -0.337 176.971 177.584 -0.460 0.000 1.052 83 A CA -0.901 50.880 52.037 -0.427 0.000 0.714 83 A CB 0.920 19.476 19.000 -0.740 0.000 1.279 83 A HN 0.425 nan 8.150 nan 0.000 0.397 84 N N 2.270 120.794 118.700 -0.293 0.000 2.602 84 N HA 0.225 4.965 4.740 0.000 0.000 0.238 84 N C -1.369 174.050 175.510 -0.152 0.000 1.084 84 N CA 0.108 53.042 53.050 -0.193 0.000 0.952 84 N CB 0.374 38.801 38.487 -0.100 0.000 1.244 84 N HN 0.654 nan 8.380 nan 0.000 0.512 85 Y N 1.646 121.810 120.300 -0.226 0.000 2.535 85 Y HA 0.072 4.622 4.550 0.000 0.000 0.349 85 Y C 0.538 176.345 175.900 -0.155 0.000 0.992 85 Y CA -1.107 56.775 58.100 -0.363 0.000 1.248 85 Y CB 0.538 38.854 38.460 -0.241 0.000 1.124 85 Y HN 0.254 nan 8.280 nan 0.000 0.520 86 Q N 3.553 123.371 119.800 0.030 0.000 2.431 86 Q HA 0.154 4.494 4.340 0.000 0.000 0.234 86 Q C -0.433 175.652 176.000 0.142 0.000 1.203 86 Q CA -0.341 55.513 55.803 0.085 0.000 0.902 86 Q CB 0.543 29.325 28.738 0.074 0.000 1.455 86 Q HN 0.405 nan 8.270 nan 0.000 0.515 87 V N 5.556 125.562 119.914 0.154 0.000 2.583 87 V HA 0.218 4.338 4.120 0.000 0.000 0.287 87 V C -1.782 174.388 176.094 0.127 0.000 1.051 87 V CA -1.485 60.913 62.300 0.163 0.000 1.010 87 V CB 1.059 32.997 31.823 0.193 0.000 0.988 87 V HN 0.622 nan 8.190 nan 0.000 0.478 88 P HA 0.450 nan 4.420 nan 0.000 0.297 88 P C -1.076 176.266 177.300 0.071 0.000 1.319 88 P CA -0.467 62.682 63.100 0.082 0.000 0.810 88 P CB 1.195 32.937 31.700 0.069 0.000 0.947 89 M N 0.013 119.650 119.600 0.062 0.000 2.322 89 M HA 0.452 4.932 4.480 0.000 0.000 0.285 89 M C -0.818 175.498 176.300 0.026 0.000 1.119 89 M CA -0.851 54.474 55.300 0.042 0.000 0.953 89 M CB 2.262 34.886 32.600 0.040 0.000 1.701 89 M HN 0.018 nan 8.290 nan 0.000 0.479 90 E N 1.750 121.958 120.200 0.013 0.000 2.953 90 E HA 0.051 4.401 4.350 0.000 0.000 0.283 90 E C -0.211 176.388 176.600 -0.001 0.000 0.931 90 E CA 0.399 56.801 56.400 0.005 0.000 0.979 90 E CB 0.251 29.945 29.700 -0.009 0.000 0.976 90 E HN 0.455 nan 8.360 nan 0.000 0.486 91 V N 1.949 121.865 119.914 0.003 0.000 3.264 91 V HA 0.095 4.215 4.120 0.000 0.000 0.304 91 V C 0.544 176.626 176.094 -0.020 0.000 1.086 91 V CA -0.548 61.751 62.300 -0.003 0.000 1.090 91 V CB 1.608 33.436 31.823 0.007 0.000 1.112 91 V HN 0.646 nan 8.190 nan 0.000 0.472 92 S N 2.516 118.200 115.700 -0.026 0.000 2.475 92 S HA 0.314 4.784 4.470 0.000 0.000 0.281 92 S C -0.894 173.686 174.600 -0.034 0.000 1.198 92 S CA -1.404 56.776 58.200 -0.034 0.000 1.063 92 S CB 1.093 64.272 63.200 -0.036 0.000 0.972 92 S HN 0.685 nan 8.310 nan 0.000 0.486 93 P HA -0.266 nan 4.420 nan 0.000 0.219 93 P C 1.088 178.366 177.300 -0.038 0.000 1.161 93 P CA 1.540 64.621 63.100 -0.031 0.000 0.909 93 P CB 0.058 31.742 31.700 -0.027 0.000 0.793 94 R N -0.328 120.149 120.500 -0.038 0.000 2.097 94 R HA -0.150 4.190 4.340 0.000 0.000 0.236 94 R C 2.852 179.117 176.300 -0.059 0.000 1.135 94 R CA 1.906 57.980 56.100 -0.043 0.000 0.934 94 R CB -0.810 29.468 30.300 -0.038 0.000 0.846 94 R HN 0.165 nan 8.270 nan 0.000 0.431 95 R N 1.309 121.773 120.500 -0.061 0.000 2.083 95 R HA -0.201 4.139 4.340 0.000 0.000 0.237 95 R C 2.270 178.501 176.300 -0.116 0.000 1.137 95 R CA 1.898 57.949 56.100 -0.083 0.000 0.951 95 R CB -0.141 30.121 30.300 -0.063 0.000 0.851 95 R HN 0.347 nan 8.270 nan 0.000 0.434 96 Q N -0.119 119.628 119.800 -0.088 0.000 2.197 96 Q HA -0.309 4.031 4.340 0.000 0.000 0.211 96 Q C 2.135 178.056 176.000 -0.132 0.000 0.993 96 Q CA 2.203 57.949 55.803 -0.096 0.000 0.883 96 Q CB -0.143 28.563 28.738 -0.053 0.000 0.916 96 Q HN 0.558 nan 8.270 nan 0.000 0.418 97 Q N -0.032 119.699 119.800 -0.115 0.000 2.033 97 Q HA -0.118 4.222 4.340 0.000 0.000 0.196 97 Q C 2.133 178.041 176.000 -0.154 0.000 0.970 97 Q CA 1.321 57.054 55.803 -0.117 0.000 0.828 97 Q CB 0.164 28.856 28.738 -0.076 0.000 0.895 97 Q HN 0.288 nan 8.270 nan 0.000 0.440 98 S N 1.476 117.086 115.700 -0.150 0.000 2.381 98 S HA -0.251 4.219 4.470 0.000 0.000 0.230 98 S C 1.933 176.358 174.600 -0.292 0.000 1.052 98 S CA 1.700 59.796 58.200 -0.173 0.000 1.068 98 S CB -0.609 62.500 63.200 -0.150 0.000 0.918 98 S HN 0.350 nan 8.310 nan 0.000 0.448 99 L N 1.186 122.155 121.223 -0.423 0.000 1.994 99 L HA -0.136 4.204 4.340 0.000 0.000 0.208 99 L C 2.952 179.293 176.870 -0.881 0.000 1.071 99 L CA 1.244 55.557 54.840 -0.878 0.000 0.745 99 L CB -0.916 40.526 42.059 -1.029 0.000 0.892 99 L HN 0.377 nan 8.230 nan 0.000 0.431 100 A N 0.482 123.032 122.820 -0.451 0.000 1.873 100 A HA -0.218 4.102 4.320 0.000 0.000 0.218 100 A C 2.228 179.780 177.584 -0.054 0.000 1.193 100 A CA 1.865 53.816 52.037 -0.143 0.000 0.629 100 A CB -0.933 18.015 19.000 -0.086 0.000 0.826 100 A HN 0.368 nan 8.150 nan 0.000 0.447 101 L N -1.336 119.854 121.223 -0.055 0.000 1.989 101 L HA -0.220 4.120 4.340 0.000 0.000 0.211 101 L C 2.794 179.703 176.870 0.065 0.000 1.071 101 L CA 2.065 56.975 54.840 0.118 0.000 0.749 101 L CB -0.914 41.223 42.059 0.130 0.000 0.890 101 L HN 0.510 nan 8.230 nan 0.000 0.431 102 R N -0.085 120.349 120.500 -0.110 0.000 2.115 102 R HA -0.236 4.104 4.340 0.000 0.000 0.239 102 R C 2.309 178.640 176.300 0.053 0.000 1.133 102 R CA 2.415 58.445 56.100 -0.117 0.000 0.935 102 R CB -0.299 29.827 30.300 -0.291 0.000 0.853 102 R HN 0.353 nan 8.270 nan 0.000 0.433 103 W N 0.483 121.807 121.300 0.040 0.000 2.363 103 W HA -0.158 4.502 4.660 0.000 0.000 0.296 103 W C 2.078 178.637 176.519 0.066 0.000 1.212 103 W CA 0.131 57.500 57.345 0.040 0.000 1.260 103 W CB -1.069 28.407 29.460 0.028 0.000 1.131 103 W HN 0.209 nan 8.180 nan 0.000 0.530 104 L N 0.188 121.611 121.223 0.333 0.000 1.951 104 L HA -0.258 4.082 4.340 0.000 0.000 0.222 104 L C 2.391 179.424 176.870 0.270 0.000 1.078 104 L CA 1.839 56.861 54.840 0.304 0.000 0.778 104 L CB -1.699 40.596 42.059 0.392 0.000 0.893 104 L HN -0.154 nan 8.230 nan 0.000 0.436 105 V N -0.285 119.765 119.914 0.228 0.000 2.231 105 V HA -0.393 3.727 4.120 0.000 0.000 0.250 105 V C 2.613 178.763 176.094 0.094 0.000 1.058 105 V CA 2.108 64.459 62.300 0.085 0.000 1.022 105 V CB -0.698 31.093 31.823 -0.053 0.000 0.640 105 V HN 0.560 nan 8.190 nan 0.000 0.445 106 Q N -0.845 119.025 119.800 0.117 0.000 2.181 106 Q HA -0.213 4.127 4.340 0.000 0.000 0.205 106 Q C 2.321 178.380 176.000 0.098 0.000 0.980 106 Q CA 1.744 57.613 55.803 0.110 0.000 0.862 106 Q CB -0.321 28.512 28.738 0.158 0.000 0.905 106 Q HN 0.741 nan 8.270 nan 0.000 0.429 107 A N 0.692 123.585 122.820 0.120 0.000 1.874 107 A HA 0.024 4.344 4.320 0.000 0.000 0.214 107 A C 2.278 179.914 177.584 0.087 0.000 1.189 107 A CA 1.151 53.243 52.037 0.090 0.000 0.615 107 A CB -0.722 18.338 19.000 0.101 0.000 0.830 107 A HN 0.375 nan 8.150 nan 0.000 0.443 108 A N 0.822 123.709 122.820 0.111 0.000 1.873 108 A HA -0.246 4.074 4.320 0.000 0.000 0.218 108 A C 1.796 179.420 177.584 0.067 0.000 1.193 108 A CA 1.832 53.930 52.037 0.101 0.000 0.629 108 A CB -0.818 18.258 19.000 0.128 0.000 0.826 108 A HN 0.564 nan 8.150 nan 0.000 0.447 109 N N -0.399 118.333 118.700 0.054 0.000 2.573 109 N HA -0.104 4.636 4.740 0.000 0.000 0.187 109 N C 1.569 177.099 175.510 0.033 0.000 1.107 109 N CA 0.796 53.866 53.050 0.034 0.000 0.918 109 N CB -0.138 38.363 38.487 0.024 0.000 0.966 109 N HN 0.668 nan 8.380 nan 0.000 0.448 110 Q N 0.097 119.921 119.800 0.041 0.000 2.354 110 Q HA 0.107 4.447 4.340 0.000 0.000 0.203 110 Q C 0.501 176.521 176.000 0.032 0.000 0.933 110 Q CA 0.077 55.900 55.803 0.032 0.000 0.901 110 Q CB 0.499 29.255 28.738 0.031 0.000 1.007 110 Q HN 0.288 nan 8.270 nan 0.000 0.495 111 R N 0.967 121.492 120.500 0.042 0.000 2.944 111 R HA -0.040 4.300 4.340 0.000 0.000 0.279 111 R C -1.581 174.740 176.300 0.036 0.000 1.048 111 R CA -0.449 55.678 56.100 0.046 0.000 1.196 111 R CB -0.007 30.330 30.300 0.062 0.000 1.134 111 R HN 0.074 nan 8.270 nan 0.000 0.525 112 P HA 0.052 nan 4.420 nan 0.000 0.264 112 P C -0.876 176.441 177.300 0.028 0.000 1.259 112 P CA 0.338 63.457 63.100 0.032 0.000 0.841 112 P CB 0.497 32.217 31.700 0.033 0.000 1.232 113 E N 1.245 121.463 120.200 0.029 0.000 2.413 113 E HA 0.039 4.389 4.350 0.000 0.000 0.263 113 E C 1.173 177.772 176.600 -0.001 0.000 1.015 113 E CA 0.022 56.429 56.400 0.012 0.000 0.916 113 E CB 1.110 30.791 29.700 -0.031 0.000 0.947 113 E HN 0.156 nan 8.360 nan 0.000 0.440 114 R N 1.975 122.474 120.500 -0.001 0.000 2.151 114 R HA -0.098 4.242 4.340 0.000 0.000 0.220 114 R C 0.940 177.235 176.300 -0.009 0.000 1.120 114 R CA 1.065 57.164 56.100 -0.002 0.000 0.882 114 R CB -0.337 29.964 30.300 0.002 0.000 0.806 114 R HN 0.395 nan 8.270 nan 0.000 0.440 115 R N -0.003 120.488 120.500 -0.014 0.000 2.811 115 R HA -0.015 4.325 4.340 0.000 0.000 0.265 115 R C 1.256 177.540 176.300 -0.027 0.000 1.026 115 R CA 0.181 56.271 56.100 -0.017 0.000 1.142 115 R CB 0.345 30.635 30.300 -0.018 0.000 1.027 115 R HN 0.417 nan 8.270 nan 0.000 0.465 116 A N 1.941 124.751 122.820 -0.017 0.000 1.840 116 A HA -0.110 4.210 4.320 0.000 0.000 0.214 116 A C 2.068 179.645 177.584 -0.012 0.000 1.198 116 A CA 1.564 53.594 52.037 -0.012 0.000 0.608 116 A CB -0.968 18.030 19.000 -0.003 0.000 0.839 116 A HN 0.809 nan 8.150 nan 0.000 0.443 117 A N -0.461 122.355 122.820 -0.007 0.000 2.194 117 A HA 0.049 4.369 4.320 0.000 0.000 0.220 117 A C 2.054 179.613 177.584 -0.042 0.000 1.162 117 A CA 1.775 53.812 52.037 -0.000 0.000 0.674 117 A CB -0.816 18.185 19.000 0.002 0.000 0.789 117 A HN 0.410 nan 8.150 nan 0.000 0.470 118 V N -0.217 119.637 119.914 -0.099 0.000 2.239 118 V HA -0.230 3.890 4.120 0.000 0.000 0.242 118 V C 2.476 178.365 176.094 -0.342 0.000 1.038 118 V CA 1.814 63.965 62.300 -0.248 0.000 1.002 118 V CB -0.964 30.719 31.823 -0.233 0.000 0.641 118 V HN 0.531 nan 8.190 nan 0.000 0.449 119 R N 0.263 120.658 120.500 -0.176 0.000 2.122 119 R HA -0.198 4.142 4.340 0.000 0.000 0.236 119 R C 2.302 178.612 176.300 0.016 0.000 1.129 119 R CA 2.175 58.235 56.100 -0.066 0.000 0.925 119 R CB -0.800 29.500 30.300 -0.001 0.000 0.850 119 R HN 0.388 nan 8.270 nan 0.000 0.431 120 I N 0.964 121.568 120.570 0.056 0.000 2.151 120 I HA -0.293 3.877 4.170 0.000 0.000 0.243 120 I C 2.685 178.899 176.117 0.161 0.000 1.080 120 I CA 1.655 63.050 61.300 0.159 0.000 1.339 120 I CB -1.779 36.349 38.000 0.213 0.000 1.039 120 I HN 0.214 nan 8.210 nan 0.000 0.409 121 A N 1.042 123.914 122.820 0.087 0.000 1.859 121 A HA -0.283 4.037 4.320 0.000 0.000 0.218 121 A C 2.263 179.982 177.584 0.226 0.000 1.209 121 A CA 2.294 54.402 52.037 0.119 0.000 0.639 121 A CB -1.565 17.473 19.000 0.063 0.000 0.835 121 A HN 0.571 nan 8.150 nan 0.000 0.450 122 H N -1.627 117.485 119.070 0.069 0.000 2.265 122 H HA -0.174 4.383 4.556 0.000 0.000 0.295 122 H C 2.238 177.605 175.328 0.066 0.000 1.084 122 H CA 1.381 57.464 56.048 0.058 0.000 1.261 122 H CB -0.073 29.718 29.762 0.049 0.000 1.360 122 H HN 0.597 nan 8.280 nan 0.000 0.487 123 E N 1.209 121.539 120.200 0.217 0.000 2.273 123 E HA -0.144 4.206 4.350 0.000 0.000 0.198 123 E C 1.948 178.631 176.600 0.138 0.000 1.002 123 E CA 0.610 57.104 56.400 0.157 0.000 0.828 123 E CB -0.226 29.567 29.700 0.156 0.000 0.747 123 E HN 0.431 nan 8.360 nan 0.000 0.491 124 L N -0.835 120.481 121.223 0.155 0.000 2.249 124 L HA 0.048 4.389 4.340 0.000 0.000 0.207 124 L C 2.220 179.145 176.870 0.092 0.000 1.090 124 L CA 0.524 55.439 54.840 0.125 0.000 0.802 124 L CB -0.084 42.078 42.059 0.171 0.000 0.947 124 L HN 0.261 nan 8.230 nan 0.000 0.453 125 M N -0.955 118.705 119.600 0.100 0.000 2.193 125 M HA -0.115 4.365 4.480 0.000 0.000 0.265 125 M C 1.566 177.891 176.300 0.042 0.000 1.071 125 M CA 1.283 56.624 55.300 0.069 0.000 1.140 125 M CB -0.413 32.228 32.600 0.067 0.000 1.369 125 M HN 0.109 nan 8.290 nan 0.000 0.423 126 D N 1.257 121.685 120.400 0.046 0.000 2.097 126 D HA -0.076 4.564 4.640 0.000 0.000 0.197 126 D C 2.056 178.370 176.300 0.025 0.000 0.984 126 D CA 1.668 55.685 54.000 0.029 0.000 0.826 126 D CB -0.440 40.382 40.800 0.035 0.000 0.973 126 D HN 0.279 nan 8.370 nan 0.000 0.460 127 A N 1.294 124.133 122.820 0.033 0.000 1.859 127 A HA -0.199 4.121 4.320 0.000 0.000 0.218 127 A C 2.346 179.932 177.584 0.004 0.000 1.209 127 A CA 3.105 55.153 52.037 0.019 0.000 0.639 127 A CB -1.223 17.787 19.000 0.017 0.000 0.835 127 A HN 0.260 nan 8.150 nan 0.000 0.450 128 A N -0.964 121.856 122.820 0.000 0.000 1.908 128 A HA -0.204 4.116 4.320 0.000 0.000 0.218 128 A C 2.038 179.623 177.584 0.002 0.000 1.181 128 A CA 1.997 54.031 52.037 -0.006 0.000 0.627 128 A CB -0.614 18.387 19.000 0.002 0.000 0.818 128 A HN 0.709 nan 8.150 nan 0.000 0.445 129 E N -1.361 118.844 120.200 0.008 0.000 2.077 129 E HA 0.035 4.385 4.350 0.000 0.000 0.193 129 E C 0.958 177.560 176.600 0.003 0.000 0.989 129 E CA 0.940 57.343 56.400 0.006 0.000 0.800 129 E CB -0.154 29.549 29.700 0.005 0.000 0.746 129 E HN 0.792 nan 8.360 nan 0.000 0.452 130 G N 0.400 109.202 108.800 0.004 0.000 2.338 130 G HA2 -0.149 3.811 3.960 0.000 0.000 0.115 130 G HA3 -0.149 3.811 3.960 0.000 0.000 0.115 130 G C 0.077 174.978 174.900 0.001 0.000 1.053 130 G CA 0.048 45.149 45.100 0.002 0.000 0.733 130 G HN 0.311 nan 8.290 nan 0.000 0.482 131 K N -1.366 119.036 120.400 0.004 0.000 2.664 131 K HA 0.356 4.676 4.320 0.000 0.000 0.151 131 K C 0.862 177.465 176.600 0.005 0.000 1.259 131 K CA -0.121 56.167 56.287 0.000 0.000 1.140 131 K CB -0.140 32.358 32.500 -0.002 0.000 1.054 131 K HN 0.963 nan 8.250 nan 0.000 0.463 132 G N 0.258 109.067 108.800 0.014 0.000 2.634 132 G HA2 0.370 4.330 3.960 0.000 0.000 0.255 132 G HA3 0.370 4.330 3.960 0.000 0.000 0.255 132 G C 1.023 175.932 174.900 0.015 0.000 1.205 132 G CA -0.271 44.844 45.100 0.025 0.000 0.884 132 G HN 0.194 nan 8.290 nan 0.000 0.549 133 G N -0.220 108.593 108.800 0.021 0.000 2.499 133 G HA2 -0.002 3.958 3.960 0.000 0.000 0.221 133 G HA3 -0.002 3.958 3.960 0.000 0.000 0.221 133 G C 1.786 176.677 174.900 -0.014 0.000 1.109 133 G CA 1.777 46.877 45.100 0.001 0.000 0.749 133 G HN 0.911 nan 8.290 nan 0.000 0.568 134 A N 0.492 123.327 122.820 0.024 0.000 1.828 134 A HA 0.025 4.345 4.320 0.000 0.000 0.215 134 A C 2.578 180.152 177.584 -0.017 0.000 1.203 134 A CA 1.979 54.040 52.037 0.040 0.000 0.614 134 A CB -0.951 18.112 19.000 0.106 0.000 0.844 134 A HN 0.363 nan 8.150 nan 0.000 0.445 135 V N 0.763 120.679 119.914 0.002 0.000 2.363 135 V HA -0.337 3.783 4.120 0.000 0.000 0.254 135 V C 2.533 178.589 176.094 -0.063 0.000 1.074 135 V CA 2.385 64.677 62.300 -0.014 0.000 1.069 135 V CB -0.819 31.000 31.823 -0.007 0.000 0.659 135 V HN 0.427 nan 8.190 nan 0.000 0.455 136 K N -0.181 120.174 120.400 -0.076 0.000 2.097 136 K HA -0.140 4.180 4.320 0.000 0.000 0.206 136 K C 2.207 178.704 176.600 -0.171 0.000 1.049 136 K CA 1.126 57.355 56.287 -0.096 0.000 0.933 136 K CB -0.289 32.165 32.500 -0.076 0.000 0.717 136 K HN 0.384 nan 8.250 nan 0.000 0.442 137 K N 1.191 121.429 120.400 -0.270 0.000 1.984 137 K HA -0.151 4.169 4.320 0.000 0.000 0.209 137 K C 2.083 178.384 176.600 -0.499 0.000 1.046 137 K CA 1.173 57.151 56.287 -0.516 0.000 0.934 137 K CB -0.274 31.659 32.500 -0.946 0.000 0.717 137 K HN 0.111 nan 8.250 nan 0.000 0.438 138 K N 1.431 121.603 120.400 -0.379 0.000 2.034 138 K HA -0.232 4.088 4.320 0.000 0.000 0.214 138 K C 1.808 178.348 176.600 -0.100 0.000 1.051 138 K CA 2.131 58.333 56.287 -0.141 0.000 0.931 138 K CB -0.104 32.414 32.500 0.031 0.000 0.715 138 K HN 0.181 nan 8.250 nan 0.000 0.446 139 E N 0.289 120.434 120.200 -0.091 0.000 2.085 139 E HA -0.238 4.112 4.350 0.000 0.000 0.194 139 E C 1.860 178.420 176.600 -0.066 0.000 0.994 139 E CA 1.702 58.066 56.400 -0.059 0.000 0.801 139 E CB -0.161 29.508 29.700 -0.052 0.000 0.743 139 E HN 0.495 nan 8.360 nan 0.000 0.453 140 D N 0.103 120.436 120.400 -0.110 0.000 2.078 140 D HA -0.153 4.487 4.640 0.000 0.000 0.193 140 D C 1.879 178.135 176.300 -0.074 0.000 0.990 140 D CA 1.278 55.219 54.000 -0.098 0.000 0.827 140 D CB 0.080 40.796 40.800 -0.140 0.000 0.975 140 D HN -0.070 nan 8.370 nan 0.000 0.451 141 V N 0.716 120.568 119.914 -0.103 0.000 2.688 141 V HA -0.195 3.925 4.120 0.000 0.000 0.256 141 V C 2.054 178.157 176.094 0.015 0.000 1.084 141 V CA 1.769 64.053 62.300 -0.027 0.000 1.103 141 V CB -0.575 31.251 31.823 0.005 0.000 0.688 141 V HN 0.311 nan 8.190 nan 0.000 0.480 142 E N -0.162 120.039 120.200 0.002 0.000 2.075 142 E HA -0.052 4.299 4.350 0.000 0.000 0.190 142 E C 2.412 179.018 176.600 0.011 0.000 0.969 142 E CA 0.352 56.762 56.400 0.016 0.000 0.815 142 E CB -0.149 29.560 29.700 0.015 0.000 0.776 142 E HN 0.532 nan 8.360 nan 0.000 0.457 143 R N 0.567 121.066 120.500 -0.002 0.000 2.117 143 R HA -0.115 4.225 4.340 0.000 0.000 0.243 143 R C 2.454 178.761 176.300 0.010 0.000 1.143 143 R CA 1.315 57.415 56.100 0.000 0.000 0.968 143 R CB -0.241 30.053 30.300 -0.009 0.000 0.863 143 R HN 0.190 nan 8.270 nan 0.000 0.444 144 M N 0.867 120.474 119.600 0.012 0.000 2.082 144 M HA -0.114 4.366 4.480 0.000 0.000 0.258 144 M C 1.456 177.781 176.300 0.042 0.000 1.071 144 M CA 1.297 56.614 55.300 0.028 0.000 1.103 144 M CB -1.014 31.602 32.600 0.028 0.000 1.307 144 M HN 0.112 nan 8.290 nan 0.000 0.409 145 A N 0.175 123.020 122.820 0.042 0.000 2.386 145 A HA 0.186 4.506 4.320 0.000 0.000 0.246 145 A C 1.146 178.751 177.584 0.035 0.000 1.089 145 A CA 0.116 52.182 52.037 0.048 0.000 0.790 145 A CB 0.410 19.438 19.000 0.046 0.000 1.042 145 A HN 0.607 nan 8.150 nan 0.000 0.497 146 E N -1.533 118.686 120.200 0.032 0.000 4.308 146 E HA -0.336 4.014 4.350 0.000 0.000 0.178 146 E C 1.643 178.253 176.600 0.017 0.000 1.202 146 E CA 2.622 59.032 56.400 0.017 0.000 2.440 146 E CB -2.004 27.703 29.700 0.011 0.000 1.767 146 E HN 1.334 nan 8.360 nan 0.000 0.455 147 A N 1.047 123.881 122.820 0.024 0.000 1.997 147 A HA -0.182 4.138 4.320 0.000 0.000 0.221 147 A C 1.365 178.976 177.584 0.045 0.000 1.172 147 A CA 1.931 53.984 52.037 0.027 0.000 0.645 147 A CB -0.401 18.620 19.000 0.035 0.000 0.813 147 A HN 0.341 nan 8.150 nan 0.000 0.454 148 N N -0.956 117.786 118.700 0.069 0.000 2.546 148 N HA 0.105 4.845 4.740 0.000 0.000 0.286 148 N C 0.825 176.380 175.510 0.075 0.000 1.259 148 N CA -0.061 53.062 53.050 0.121 0.000 0.939 148 N CB 0.369 38.960 38.487 0.173 0.000 1.243 148 N HN 0.539 nan 8.380 nan 0.000 0.511 149 R N 0.451 120.957 120.500 0.009 0.000 2.307 149 R HA 0.108 4.448 4.340 0.000 0.000 0.199 149 R C 1.714 177.970 176.300 -0.074 0.000 1.000 149 R CA 0.373 56.465 56.100 -0.013 0.000 1.023 149 R CB 0.212 30.501 30.300 -0.019 0.000 0.908 149 R HN 0.178 nan 8.270 nan 0.000 0.473 150 A N 0.605 123.323 122.820 -0.171 0.000 1.835 150 A HA -0.179 4.141 4.320 0.000 0.000 0.215 150 A C 0.727 178.057 177.584 -0.424 0.000 1.199 150 A CA 1.051 52.848 52.037 -0.399 0.000 0.615 150 A CB -0.715 17.827 19.000 -0.764 0.000 0.838 150 A HN 0.457 nan 8.150 nan 0.000 0.444 151 Y N 0.285 120.464 120.300 -0.202 0.000 3.057 151 Y HA 0.464 5.014 4.550 -0.000 0.000 0.389 151 Y C 1.712 177.400 175.900 -0.354 0.000 1.049 151 Y CA -0.265 57.572 58.100 -0.438 0.000 1.876 151 Y CB -1.203 37.005 38.460 -0.420 0.000 1.918 151 Y HN 0.314 nan 8.280 nan 0.000 0.446 152 A N 0.616 123.355 122.820 -0.136 0.000 1.874 152 A HA -0.145 4.175 4.320 0.000 0.000 0.214 152 A C 1.934 179.476 177.584 -0.070 0.000 1.189 152 A CA 0.986 53.005 52.037 -0.030 0.000 0.615 152 A CB -0.797 18.221 19.000 0.031 0.000 0.830 152 A HN 0.730 nan 8.150 nan 0.000 0.443 153 H N -1.910 117.084 119.070 -0.127 0.000 2.568 153 H HA -0.078 4.478 4.556 0.000 0.000 0.285 153 H C 0.836 176.230 175.328 0.109 0.000 1.048 153 H CA 0.969 56.984 56.048 -0.056 0.000 1.197 153 H CB -0.911 28.783 29.762 -0.113 0.000 1.343 153 H HN 0.761 nan 8.280 nan 0.000 0.614 154 Y N 1.104 121.261 120.300 -0.239 0.000 2.449 154 Y HA 0.167 4.717 4.550 -0.000 0.000 0.254 154 Y C 0.957 176.894 175.900 0.061 0.000 1.140 154 Y CA -0.779 57.263 58.100 -0.096 0.000 1.272 154 Y CB 0.556 38.956 38.460 -0.099 0.000 1.114 154 Y HN 0.013 nan 8.280 nan 0.000 0.525 155 R N 1.855 122.492 120.500 0.227 0.000 2.547 155 R HA -0.173 4.167 4.340 0.000 0.000 0.269 155 R C -0.327 176.142 176.300 0.283 0.000 0.968 155 R CA 0.804 57.029 56.100 0.208 0.000 1.101 155 R CB 0.117 30.490 30.300 0.123 0.000 0.898 155 R HN 0.400 nan 8.270 nan 0.000 0.416 156 W N 0.000 121.333 121.300 0.054 0.000 2.388 156 W HA 0.000 4.660 4.660 0.000 0.000 0.303 156 W CA 0.000 57.368 57.345 0.038 0.000 1.226 156 W CB 0.000 29.475 29.460 0.026 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535