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 3f1g_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 0.000 177.584 177.584 0.001 0.000 1.274 2 A CA 0.000 52.038 52.037 0.002 0.000 0.836 2 A CB 0.000 19.004 19.000 0.006 0.000 0.831 3 R N -0.180 120.319 120.500 -0.002 0.000 2.193 3 R HA 0.121 4.461 4.340 0.000 0.000 0.213 3 R C 1.960 178.258 176.300 -0.003 0.000 1.055 3 R CA 1.272 57.369 56.100 -0.005 0.000 0.995 3 R CB 0.031 30.326 30.300 -0.007 0.000 0.893 3 R HN 0.624 nan 8.270 nan 0.000 0.459 4 R N -0.624 119.876 120.500 -0.001 0.000 1.981 4 R HA 0.151 4.491 4.340 0.000 0.000 0.207 4 R C 0.591 176.892 176.300 0.002 0.000 1.375 4 R CA 0.131 56.231 56.100 -0.000 0.000 1.068 4 R CB -0.101 30.199 30.300 -0.000 0.000 0.890 4 R HN -0.125 nan 8.270 nan 0.000 0.481 5 R N 0.672 121.174 120.500 0.003 0.000 2.608 5 R HA 0.201 4.541 4.340 0.000 0.000 0.255 5 R C 0.675 176.980 176.300 0.008 0.000 1.086 5 R CA -0.170 55.933 56.100 0.005 0.000 1.125 5 R CB 0.484 30.786 30.300 0.005 0.000 1.193 5 R HN 0.015 nan 8.270 nan 0.000 0.553 6 R N 0.921 121.426 120.500 0.009 0.000 2.340 6 R HA 0.208 4.548 4.340 0.000 0.000 0.215 6 R C -0.634 175.672 176.300 0.010 0.000 1.017 6 R CA 0.765 56.872 56.100 0.012 0.000 1.111 6 R CB -0.531 29.777 30.300 0.014 0.000 1.049 6 R HN 0.702 nan 8.270 nan 0.000 0.490 7 A N 1.948 124.773 122.820 0.007 0.000 1.658 7 A HA -0.207 4.113 4.320 0.000 0.000 0.220 7 A C -0.393 177.194 177.584 0.005 0.000 1.266 7 A CA 0.822 52.862 52.037 0.006 0.000 0.697 7 A CB -0.864 18.140 19.000 0.006 0.000 1.180 7 A HN 0.611 nan 8.150 nan 0.000 0.226 8 E N 1.203 121.406 120.200 0.004 0.000 2.465 8 E HA 0.214 4.564 4.350 0.000 0.000 0.260 8 E C 0.588 177.190 176.600 0.002 0.000 0.980 8 E CA -0.074 56.328 56.400 0.004 0.000 0.927 8 E CB 0.566 30.268 29.700 0.004 0.000 0.934 8 E HN 0.561 nan 8.360 nan 0.000 0.459 9 V N 3.955 123.870 119.914 0.002 0.000 2.584 9 V HA -0.119 4.002 4.120 0.000 0.000 0.303 9 V C 1.044 177.138 176.094 -0.000 0.000 1.035 9 V CA 0.482 62.781 62.300 -0.001 0.000 1.172 9 V CB -0.086 31.736 31.823 -0.002 0.000 0.896 9 V HN 0.623 nan 8.190 nan 0.000 0.486 10 R N 3.956 124.455 120.500 -0.002 0.000 2.399 10 R HA 0.096 4.436 4.340 0.000 0.000 0.324 10 R C 0.063 176.363 176.300 -0.000 0.000 1.030 10 R CA -0.329 55.770 56.100 -0.001 0.000 0.984 10 R CB 0.222 30.520 30.300 -0.002 0.000 0.961 10 R HN 0.763 nan 8.270 nan 0.000 0.433 11 Q N 5.245 125.047 119.800 0.002 0.000 2.279 11 Q HA 0.263 4.603 4.340 0.000 0.000 0.256 11 Q C -0.850 175.153 176.000 0.005 0.000 0.937 11 Q CA -0.420 55.385 55.803 0.004 0.000 0.933 11 Q CB 1.004 29.746 28.738 0.006 0.000 1.189 11 Q HN 0.608 nan 8.270 nan 0.000 0.417 12 L N 0.596 121.824 121.223 0.007 0.000 2.334 12 L HA 0.636 4.976 4.340 0.000 0.000 0.270 12 L C -0.226 176.652 176.870 0.013 0.000 1.018 12 L CA -1.210 53.635 54.840 0.008 0.000 0.811 12 L CB 1.526 43.587 42.059 0.004 0.000 1.271 12 L HN 0.505 nan 8.230 nan 0.000 0.443 13 Q N 1.531 121.340 119.800 0.014 0.000 2.304 13 Q HA 0.347 4.687 4.340 0.000 0.000 0.260 13 Q C -2.217 173.800 176.000 0.029 0.000 0.965 13 Q CA -1.667 54.148 55.803 0.021 0.000 0.898 13 Q CB 1.122 29.872 28.738 0.020 0.000 1.196 13 Q HN 0.485 nan 8.270 nan 0.000 0.402 14 P HA -0.090 nan 4.420 nan 0.000 0.270 14 P C -0.812 176.528 177.300 0.067 0.000 1.227 14 P CA -0.189 62.941 63.100 0.050 0.000 0.788 14 P CB 0.464 32.194 31.700 0.051 0.000 0.926 15 D N -0.146 120.310 120.400 0.094 0.000 2.400 15 D HA 0.000 4.640 4.640 0.000 0.000 0.238 15 D C 0.938 177.321 176.300 0.139 0.000 1.157 15 D CA 0.292 54.378 54.000 0.144 0.000 0.889 15 D CB 0.459 41.389 40.800 0.217 0.000 1.199 15 D HN 0.185 nan 8.370 nan 0.000 0.436 16 L N 2.135 123.450 121.223 0.152 0.000 2.253 16 L HA 0.031 4.371 4.340 0.000 0.000 0.205 16 L C 1.888 178.792 176.870 0.057 0.000 1.078 16 L CA 0.101 54.994 54.840 0.087 0.000 0.805 16 L CB -0.065 42.032 42.059 0.065 0.000 0.963 16 L HN 0.286 nan 8.230 nan 0.000 0.459 17 V N -1.883 118.102 119.914 0.118 0.000 3.650 17 V HA -0.019 4.101 4.120 0.000 0.000 0.271 17 V C 0.954 176.982 176.094 -0.110 0.000 1.281 17 V CA 0.929 63.210 62.300 -0.032 0.000 1.120 17 V CB -0.212 31.498 31.823 -0.189 0.000 0.856 17 V HN 0.368 nan 8.190 nan 0.000 0.443 18 Y N -0.619 119.741 120.300 0.100 0.000 2.449 18 Y HA 0.445 4.995 4.550 0.000 0.000 0.278 18 Y C 1.852 177.793 175.900 0.067 0.000 1.066 18 Y CA 0.251 58.405 58.100 0.090 0.000 1.166 18 Y CB 0.767 39.307 38.460 0.133 0.000 1.346 18 Y HN 0.159 nan 8.280 nan 0.000 0.562 19 G N 1.383 110.303 108.800 0.201 0.000 2.198 19 G HA2 -0.250 3.710 3.960 0.000 0.000 0.257 19 G HA3 -0.250 3.710 3.960 0.000 0.000 0.257 19 G C -0.581 174.391 174.900 0.120 0.000 1.042 19 G CA 0.599 45.773 45.100 0.123 0.000 0.791 19 G HN 0.284 nan 8.290 nan 0.000 0.502 20 D N -0.472 120.012 120.400 0.140 0.000 2.593 20 D HA 0.465 5.105 4.640 0.000 0.000 0.251 20 D C 1.750 178.099 176.300 0.081 0.000 1.140 20 D CA 0.049 54.115 54.000 0.110 0.000 0.855 20 D CB 1.836 42.714 40.800 0.129 0.000 1.267 20 D HN 0.410 nan 8.370 nan 0.000 0.532 21 V N 2.857 122.811 119.914 0.067 0.000 2.332 21 V HA -0.202 3.918 4.120 0.000 0.000 0.248 21 V C 2.402 178.531 176.094 0.057 0.000 1.055 21 V CA 1.034 63.364 62.300 0.050 0.000 1.038 21 V CB -0.943 30.904 31.823 0.039 0.000 0.651 21 V HN 0.535 nan 8.190 nan 0.000 0.450 22 L N 0.366 121.642 121.223 0.088 0.000 2.081 22 L HA -0.135 4.205 4.340 0.000 0.000 0.212 22 L C 2.391 179.376 176.870 0.192 0.000 1.080 22 L CA 2.078 57.005 54.840 0.145 0.000 0.754 22 L CB -0.667 41.510 42.059 0.196 0.000 0.893 22 L HN 0.216 nan 8.230 nan 0.000 0.433 23 V N -0.537 119.409 119.914 0.053 0.000 2.229 23 V HA -0.315 3.805 4.120 0.000 0.000 0.243 23 V C 2.581 178.564 176.094 -0.184 0.000 1.042 23 V CA 2.288 64.449 62.300 -0.232 0.000 1.000 23 V CB -1.428 30.243 31.823 -0.253 0.000 0.637 23 V HN 0.679 nan 8.190 nan 0.000 0.446 24 T N 0.434 114.939 114.554 -0.082 0.000 2.680 24 T HA -0.324 4.026 4.350 0.000 0.000 0.268 24 T C 1.938 176.593 174.700 -0.076 0.000 1.033 24 T CA 1.923 63.982 62.100 -0.069 0.000 1.152 24 T CB -0.845 68.020 68.868 -0.006 0.000 0.859 24 T HN 0.550 nan 8.240 nan 0.000 0.452 25 A N 1.290 124.100 122.820 -0.018 0.000 1.883 25 A HA 0.030 4.351 4.320 0.000 0.000 0.217 25 A C 2.025 179.616 177.584 0.011 0.000 1.186 25 A CA 1.599 53.637 52.037 0.002 0.000 0.624 25 A CB -1.137 17.882 19.000 0.032 0.000 0.822 25 A HN 0.511 nan 8.150 nan 0.000 0.444 26 F N 0.462 120.337 119.950 -0.124 0.000 2.546 26 F HA -0.077 4.450 4.527 0.000 0.000 0.298 26 F C 1.545 177.183 175.800 -0.269 0.000 1.120 26 F CA 0.329 58.239 58.000 -0.148 0.000 1.456 26 F CB 0.027 39.007 39.000 -0.033 0.000 1.088 26 F HN 0.126 nan 8.300 nan 0.000 0.572 27 I N 1.089 121.399 120.570 -0.433 0.000 2.270 27 I HA -0.207 3.963 4.170 0.000 0.000 0.239 27 I C 2.171 178.107 176.117 -0.302 0.000 1.080 27 I CA 1.149 62.160 61.300 -0.481 0.000 1.383 27 I CB -1.801 35.998 38.000 -0.336 0.000 1.097 27 I HN 0.240 nan 8.210 nan 0.000 0.420 28 N N 1.329 119.921 118.700 -0.181 0.000 2.443 28 N HA -0.186 4.554 4.740 0.000 0.000 0.184 28 N C 1.452 176.892 175.510 -0.117 0.000 1.037 28 N CA 0.725 53.705 53.050 -0.117 0.000 0.896 28 N CB -0.181 38.264 38.487 -0.069 0.000 0.959 28 N HN 0.304 nan 8.380 nan 0.000 0.442 29 K N 1.108 121.420 120.400 -0.146 0.000 2.097 29 K HA 0.053 4.373 4.320 0.000 0.000 0.205 29 K C 2.131 178.640 176.600 -0.151 0.000 1.050 29 K CA 0.364 56.582 56.287 -0.115 0.000 0.938 29 K CB -0.158 32.302 32.500 -0.066 0.000 0.718 29 K HN 0.235 nan 8.250 nan 0.000 0.442 30 I N 1.036 121.442 120.570 -0.273 0.000 2.179 30 I HA -0.176 3.994 4.170 0.000 0.000 0.242 30 I C 1.693 177.730 176.117 -0.134 0.000 1.088 30 I CA 0.434 61.593 61.300 -0.235 0.000 1.357 30 I CB -1.054 36.751 38.000 -0.326 0.000 1.051 30 I HN 0.231 nan 8.210 nan 0.000 0.409 31 M N 3.048 122.571 119.600 -0.130 0.000 2.336 31 M HA -0.050 4.430 4.480 0.000 0.000 0.371 31 M C 0.028 176.297 176.300 -0.052 0.000 1.542 31 M CA 0.835 56.088 55.300 -0.078 0.000 0.959 31 M CB 0.183 32.741 32.600 -0.070 0.000 2.033 31 M HN 0.128 nan 8.290 nan 0.000 0.472 32 R N 4.023 124.501 120.500 -0.036 0.000 2.598 32 R HA 0.284 4.624 4.340 0.000 0.000 0.279 32 R C 0.029 176.320 176.300 -0.016 0.000 0.984 32 R CA -0.778 55.309 56.100 -0.022 0.000 0.999 32 R CB 0.762 31.053 30.300 -0.015 0.000 1.114 32 R HN 0.817 nan 8.270 nan 0.000 0.493 33 D N 0.511 120.904 120.400 -0.011 0.000 2.955 33 D HA -0.203 4.437 4.640 0.000 0.000 0.226 33 D C 0.633 176.928 176.300 -0.008 0.000 1.178 33 D CA 1.599 55.594 54.000 -0.007 0.000 0.808 33 D CB -1.085 39.713 40.800 -0.004 0.000 1.099 33 D HN 1.095 nan 8.370 nan 0.000 0.421 34 G N 0.248 109.041 108.800 -0.012 0.000 2.221 34 G HA2 -0.364 3.596 3.960 0.000 0.000 0.265 34 G HA3 -0.364 3.596 3.960 0.000 0.000 0.265 34 G C 0.134 175.028 174.900 -0.009 0.000 1.041 34 G CA 0.587 45.681 45.100 -0.011 0.000 0.807 34 G HN 0.473 nan 8.290 nan 0.000 0.502 35 K N 0.171 120.564 120.400 -0.011 0.000 2.403 35 K HA 0.284 4.604 4.320 0.000 0.000 0.235 35 K C 1.462 178.057 176.600 -0.008 0.000 1.142 35 K CA -0.301 55.983 56.287 -0.006 0.000 1.114 35 K CB 0.820 33.318 32.500 -0.005 0.000 1.777 35 K HN 0.278 nan 8.250 nan 0.000 0.424 36 K N 1.454 121.851 120.400 -0.005 0.000 2.286 36 K HA -0.225 4.095 4.320 0.000 0.000 0.203 36 K C 1.201 177.809 176.600 0.013 0.000 1.045 36 K CA 1.273 57.558 56.287 -0.004 0.000 0.935 36 K CB 0.166 32.669 32.500 0.004 0.000 0.737 36 K HN 0.344 nan 8.250 nan 0.000 0.460 37 N N 0.906 119.619 118.700 0.021 0.000 2.022 37 N HA -0.157 4.583 4.740 0.000 0.000 0.194 37 N C 1.803 177.338 175.510 0.042 0.000 1.057 37 N CA 1.274 54.348 53.050 0.039 0.000 0.849 37 N CB -0.460 38.046 38.487 0.032 0.000 1.044 37 N HN 0.028 nan 8.380 nan 0.000 0.424 38 L N 1.524 122.760 121.223 0.023 0.000 2.034 38 L HA -0.217 4.123 4.340 0.000 0.000 0.217 38 L C 2.407 179.282 176.870 0.007 0.000 1.077 38 L CA 2.018 56.869 54.840 0.018 0.000 0.769 38 L CB -1.280 40.782 42.059 0.005 0.000 0.890 38 L HN 0.181 nan 8.230 nan 0.000 0.435 39 A N -0.959 121.848 122.820 -0.021 0.000 1.908 39 A HA -0.165 4.155 4.320 0.000 0.000 0.218 39 A C 2.492 180.036 177.584 -0.067 0.000 1.181 39 A CA 2.082 54.076 52.037 -0.073 0.000 0.627 39 A CB -0.949 17.986 19.000 -0.107 0.000 0.818 39 A HN 0.432 nan 8.150 nan 0.000 0.445 40 A N -0.589 122.235 122.820 0.006 0.000 1.855 40 A HA -0.123 4.197 4.320 0.000 0.000 0.215 40 A C 2.262 179.944 177.584 0.164 0.000 1.191 40 A CA 1.575 53.665 52.037 0.088 0.000 0.613 40 A CB -0.577 18.574 19.000 0.251 0.000 0.829 40 A HN 0.513 nan 8.150 nan 0.000 0.442 41 R N -0.245 120.369 120.500 0.189 0.000 2.103 41 R HA -0.179 4.161 4.340 0.000 0.000 0.234 41 R C 2.075 178.449 176.300 0.124 0.000 1.132 41 R CA 2.195 58.413 56.100 0.197 0.000 0.925 41 R CB -0.625 29.738 30.300 0.106 0.000 0.842 41 R HN 0.564 nan 8.270 nan 0.000 0.430 42 I N 0.286 120.889 120.570 0.054 0.000 2.143 42 I HA -0.354 3.816 4.170 0.000 0.000 0.245 42 I C 2.385 178.516 176.117 0.022 0.000 1.068 42 I CA 1.600 62.917 61.300 0.028 0.000 1.326 42 I CB -0.462 37.540 38.000 0.003 0.000 1.028 42 I HN 0.250 nan 8.210 nan 0.000 0.412 43 F N 1.071 120.884 119.950 -0.229 0.000 2.171 43 F HA -0.250 4.277 4.527 0.000 0.000 0.300 43 F C 2.233 177.852 175.800 -0.302 0.000 1.090 43 F CA 1.477 59.273 58.000 -0.340 0.000 1.293 43 F CB -0.719 37.927 39.000 -0.591 0.000 1.013 43 F HN 0.043 nan 8.300 nan 0.000 0.486 44 Y N 0.081 120.278 120.300 -0.172 0.000 2.337 44 Y HA -0.127 4.423 4.550 0.000 0.000 0.293 44 Y C 2.250 178.056 175.900 -0.158 0.000 1.123 44 Y CA 0.732 58.690 58.100 -0.237 0.000 1.201 44 Y CB -0.547 37.874 38.460 -0.064 0.000 1.011 44 Y HN -0.008 nan 8.280 nan 0.000 0.545 45 D N 0.350 120.774 120.400 0.040 0.000 2.144 45 D HA -0.187 4.453 4.640 0.000 0.000 0.199 45 D C 2.216 178.491 176.300 -0.041 0.000 0.984 45 D CA 1.394 55.400 54.000 0.010 0.000 0.834 45 D CB -0.477 40.335 40.800 0.020 0.000 0.955 45 D HN 0.348 nan 8.370 nan 0.000 0.465 46 A N 0.214 122.988 122.820 -0.077 0.000 1.898 46 A HA -0.173 4.147 4.320 0.000 0.000 0.216 46 A C 2.445 179.947 177.584 -0.136 0.000 1.181 46 A CA 1.199 53.185 52.037 -0.085 0.000 0.620 46 A CB -0.933 18.061 19.000 -0.010 0.000 0.819 46 A HN 0.360 nan 8.150 nan 0.000 0.442 47 C N -0.299 118.846 119.300 -0.257 0.000 2.425 47 C HA -0.066 4.394 4.460 0.000 0.000 0.277 47 C C 2.738 177.685 174.990 -0.071 0.000 1.280 47 C CA 1.100 59.991 59.018 -0.213 0.000 1.744 47 C CB -0.776 26.806 27.740 -0.263 0.000 1.989 47 C HN 0.503 nan 8.230 nan 0.000 0.491 48 K N 1.115 121.487 120.400 -0.047 0.000 1.985 48 K HA -0.033 4.287 4.320 0.000 0.000 0.210 48 K C 1.722 178.305 176.600 -0.028 0.000 1.047 48 K CA 1.188 57.463 56.287 -0.019 0.000 0.932 48 K CB -0.758 31.737 32.500 -0.008 0.000 0.716 48 K HN 0.374 nan 8.250 nan 0.000 0.439 49 I N 1.816 122.358 120.570 -0.046 0.000 2.623 49 I HA -0.239 3.931 4.170 0.000 0.000 0.261 49 I C 2.226 178.308 176.117 -0.057 0.000 1.204 49 I CA 0.844 62.108 61.300 -0.062 0.000 1.444 49 I CB -0.994 36.938 38.000 -0.112 0.000 1.094 49 I HN 0.055 nan 8.210 nan 0.000 0.451 50 I N 0.959 121.502 120.570 -0.045 0.000 2.094 50 I HA -0.262 3.908 4.170 0.000 0.000 0.234 50 I C 2.598 178.714 176.117 -0.003 0.000 1.063 50 I CA 1.428 62.716 61.300 -0.021 0.000 1.328 50 I CB -1.147 36.845 38.000 -0.013 0.000 1.058 50 I HN 0.330 nan 8.210 nan 0.000 0.400 51 Q N 0.355 120.156 119.800 0.002 0.000 2.197 51 Q HA -0.251 4.089 4.340 0.000 0.000 0.207 51 Q C 1.969 177.974 176.000 0.008 0.000 0.984 51 Q CA 1.626 57.435 55.803 0.010 0.000 0.869 51 Q CB -0.238 28.507 28.738 0.011 0.000 0.906 51 Q HN 0.590 nan 8.270 nan 0.000 0.426 52 E N 0.690 120.891 120.200 0.002 0.000 2.023 52 E HA -0.182 4.168 4.350 0.000 0.000 0.196 52 E C 1.978 178.586 176.600 0.014 0.000 1.003 52 E CA 1.095 57.498 56.400 0.006 0.000 0.809 52 E CB 0.066 29.767 29.700 0.001 0.000 0.755 52 E HN 0.222 nan 8.360 nan 0.000 0.449 53 K N -0.027 120.383 120.400 0.016 0.000 2.166 53 K HA 0.048 4.368 4.320 0.000 0.000 0.201 53 K C 1.302 177.919 176.600 0.029 0.000 1.052 53 K CA 0.587 56.892 56.287 0.030 0.000 0.969 53 K CB -0.111 32.418 32.500 0.048 0.000 0.761 53 K HN 0.056 nan 8.250 nan 0.000 0.459 54 T N -0.555 114.014 114.554 0.025 0.000 2.888 54 T HA 0.454 4.804 4.350 0.000 0.000 0.284 54 T C 0.751 175.464 174.700 0.022 0.000 1.017 54 T CA -0.619 61.497 62.100 0.025 0.000 1.022 54 T CB 1.639 70.525 68.868 0.029 0.000 1.013 54 T HN 0.229 nan 8.240 nan 0.000 0.465 55 G N 3.152 111.965 108.800 0.022 0.000 3.061 55 G HA2 0.149 4.109 3.960 0.000 0.000 0.208 55 G HA3 0.149 4.109 3.960 0.000 0.000 0.208 55 G C 0.341 175.255 174.900 0.024 0.000 1.175 55 G CA -0.074 45.038 45.100 0.020 0.000 0.812 55 G HN 0.622 nan 8.290 nan 0.000 0.523 56 Q N 1.084 120.901 119.800 0.028 0.000 2.215 56 Q HA 0.293 4.633 4.340 0.000 0.000 0.256 56 Q C -0.263 175.762 176.000 0.042 0.000 0.972 56 Q CA -0.743 55.081 55.803 0.035 0.000 0.889 56 Q CB 1.200 29.960 28.738 0.037 0.000 1.281 56 Q HN 0.417 nan 8.270 nan 0.000 0.456 57 E N 2.198 122.431 120.200 0.056 0.000 2.259 57 E HA 0.118 4.468 4.350 0.000 0.000 0.281 57 E C -1.906 174.743 176.600 0.082 0.000 1.037 57 E CA -1.874 54.572 56.400 0.076 0.000 0.854 57 E CB 0.667 30.425 29.700 0.098 0.000 1.051 57 E HN 0.218 nan 8.360 nan 0.000 0.409 58 P HA -0.247 nan 4.420 nan 0.000 0.218 58 P C 1.520 178.863 177.300 0.071 0.000 1.152 58 P CA 0.850 63.968 63.100 0.030 0.000 0.857 58 P CB 0.178 31.834 31.700 -0.074 0.000 0.787 59 L N -0.299 120.963 121.223 0.064 0.000 2.127 59 L HA -0.131 4.209 4.340 0.000 0.000 0.211 59 L C 2.459 179.440 176.870 0.185 0.000 1.089 59 L CA 2.019 56.920 54.840 0.102 0.000 0.757 59 L CB -1.250 40.901 42.059 0.154 0.000 0.899 59 L HN -0.181 nan 8.230 nan 0.000 0.434 60 K N -1.189 119.291 120.400 0.133 0.000 2.031 60 K HA -0.026 4.294 4.320 0.000 0.000 0.205 60 K C 1.889 178.540 176.600 0.085 0.000 1.049 60 K CA 1.512 57.859 56.287 0.100 0.000 0.939 60 K CB -0.378 32.167 32.500 0.074 0.000 0.717 60 K HN 0.191 nan 8.250 nan 0.000 0.438 61 V N 1.228 121.195 119.914 0.090 0.000 2.568 61 V HA -0.202 3.918 4.120 0.000 0.000 0.253 61 V C 1.987 178.132 176.094 0.085 0.000 1.072 61 V CA 1.775 64.118 62.300 0.072 0.000 1.084 61 V CB -0.644 31.222 31.823 0.072 0.000 0.676 61 V HN 0.276 nan 8.190 nan 0.000 0.469 62 F N 1.246 121.180 119.950 -0.026 0.000 2.053 62 F HA -0.063 4.464 4.527 0.000 0.000 0.292 62 F C 2.372 178.117 175.800 -0.092 0.000 1.125 62 F CA 1.892 59.856 58.000 -0.060 0.000 1.193 62 F CB -0.344 38.648 39.000 -0.013 0.000 0.996 62 F HN -0.097 nan 8.300 nan 0.000 0.470 63 K N 0.342 120.712 120.400 -0.050 0.000 2.034 63 K HA -0.281 4.039 4.320 0.000 0.000 0.214 63 K C 2.163 178.643 176.600 -0.201 0.000 1.051 63 K CA 2.041 58.229 56.287 -0.165 0.000 0.931 63 K CB -0.640 31.863 32.500 0.005 0.000 0.715 63 K HN 0.267 nan 8.250 nan 0.000 0.446 64 Q N -0.171 119.564 119.800 -0.107 0.000 2.050 64 Q HA -0.044 4.296 4.340 0.000 0.000 0.202 64 Q C 1.926 177.850 176.000 -0.126 0.000 0.980 64 Q CA 2.102 57.852 55.803 -0.088 0.000 0.840 64 Q CB -0.559 28.157 28.738 -0.037 0.000 0.898 64 Q HN 0.339 nan 8.270 nan 0.000 0.424 65 A N -0.532 122.198 122.820 -0.151 0.000 1.883 65 A HA -0.185 4.135 4.320 0.000 0.000 0.217 65 A C 2.318 179.766 177.584 -0.226 0.000 1.186 65 A CA 1.851 53.793 52.037 -0.158 0.000 0.624 65 A CB -1.224 17.684 19.000 -0.153 0.000 0.822 65 A HN 0.317 nan 8.150 nan 0.000 0.444 66 V N -0.216 119.461 119.914 -0.395 0.000 2.515 66 V HA -0.191 3.929 4.120 0.000 0.000 0.250 66 V C 2.443 178.387 176.094 -0.250 0.000 1.058 66 V CA 2.718 64.767 62.300 -0.418 0.000 1.064 66 V CB -0.337 31.072 31.823 -0.691 0.000 0.675 66 V HN 0.717 nan 8.190 nan 0.000 0.461 67 E N 0.322 120.398 120.200 -0.206 0.000 2.274 67 E HA -0.126 4.224 4.350 0.000 0.000 0.194 67 E C 1.776 178.327 176.600 -0.083 0.000 0.996 67 E CA 1.080 57.402 56.400 -0.130 0.000 0.840 67 E CB -0.155 29.483 29.700 -0.104 0.000 0.772 67 E HN 0.661 nan 8.360 nan 0.000 0.491 68 N N -0.815 117.840 118.700 -0.074 0.000 2.376 68 N HA -0.033 4.707 4.740 0.000 0.000 0.177 68 N C 0.104 175.611 175.510 -0.005 0.000 1.024 68 N CA 0.628 53.657 53.050 -0.035 0.000 0.893 68 N CB 0.436 38.905 38.487 -0.031 0.000 0.980 68 N HN -0.005 nan 8.380 nan 0.000 0.439 69 V N 1.081 120.992 119.914 -0.006 0.000 2.838 69 V HA 0.206 4.326 4.120 0.000 0.000 0.356 69 V C 0.359 176.489 176.094 0.058 0.000 1.302 69 V CA -0.296 62.054 62.300 0.082 0.000 1.495 69 V CB -0.643 31.253 31.823 0.123 0.000 1.505 69 V HN 0.098 nan 8.190 nan 0.000 0.574 70 K N 3.433 123.843 120.400 0.017 0.000 2.687 70 K HA 0.344 4.664 4.320 0.000 0.000 0.197 70 K C -2.776 173.823 176.600 -0.001 0.000 1.049 70 K CA -1.857 54.403 56.287 -0.045 0.000 1.030 70 K CB 1.782 34.233 32.500 -0.083 0.000 1.261 70 K HN 0.185 nan 8.250 nan 0.000 0.565 71 P HA -0.085 nan 4.420 nan 0.000 0.258 71 P C 0.007 177.328 177.300 0.034 0.000 1.172 71 P CA 0.240 63.405 63.100 0.108 0.000 0.762 71 P CB 0.873 32.705 31.700 0.220 0.000 0.764 72 R N 2.602 123.118 120.500 0.026 0.000 2.090 72 R HA 0.085 4.425 4.340 0.000 0.000 0.228 72 R C 0.657 176.953 176.300 -0.006 0.000 1.110 72 R CA 1.100 57.200 56.100 -0.001 0.000 0.973 72 R CB 0.114 30.411 30.300 -0.005 0.000 0.869 72 R HN 0.495 nan 8.270 nan 0.000 0.440 73 M N -0.709 118.897 119.600 0.009 0.000 2.578 73 M HA 0.192 4.672 4.480 0.000 0.000 0.276 73 M C -1.724 174.592 176.300 0.027 0.000 1.245 73 M CA -0.677 54.623 55.300 0.000 0.000 0.871 73 M CB 3.007 35.598 32.600 -0.016 0.000 1.722 73 M HN 0.020 nan 8.290 nan 0.000 0.473 74 E N 0.127 120.340 120.200 0.022 0.000 2.412 74 E HA 0.652 5.002 4.350 0.000 0.000 0.279 74 E C -1.478 175.146 176.600 0.040 0.000 0.984 74 E CA -1.185 55.245 56.400 0.049 0.000 0.788 74 E CB 1.750 31.500 29.700 0.085 0.000 1.277 74 E HN 0.475 nan 8.360 nan 0.000 0.455 75 V N 0.118 120.067 119.914 0.060 0.000 2.461 75 V HA 0.583 4.703 4.120 0.000 0.000 0.275 75 V C -0.253 175.897 176.094 0.094 0.000 1.047 75 V CA -0.687 61.659 62.300 0.076 0.000 0.955 75 V CB 0.378 32.250 31.823 0.082 0.000 0.988 75 V HN 0.603 nan 8.190 nan 0.000 0.471 76 R N 2.987 123.557 120.500 0.116 0.000 2.589 76 R HA 0.556 4.896 4.340 0.000 0.000 0.293 76 R C -0.339 176.062 176.300 0.169 0.000 0.963 76 R CA -0.591 55.596 56.100 0.144 0.000 0.905 76 R CB 2.024 32.430 30.300 0.178 0.000 1.144 76 R HN 0.767 nan 8.270 nan 0.000 0.459 77 S N 2.602 118.381 115.700 0.132 0.000 2.488 77 S HA 0.138 4.608 4.470 0.000 0.000 0.278 77 S C 0.102 174.755 174.600 0.089 0.000 1.259 77 S CA -0.236 58.025 58.200 0.102 0.000 1.061 77 S CB 0.480 63.716 63.200 0.060 0.000 0.910 77 S HN 0.407 nan 8.310 nan 0.000 0.491 78 R N 2.304 122.845 120.500 0.068 0.000 2.637 78 R HA 0.373 4.713 4.340 0.000 0.000 0.291 78 R C -0.832 175.352 176.300 -0.193 0.000 0.963 78 R CA -0.872 55.212 56.100 -0.027 0.000 0.901 78 R CB 0.803 31.139 30.300 0.060 0.000 1.160 78 R HN 0.429 nan 8.270 nan 0.000 0.457 79 R N 2.537 122.897 120.500 -0.233 0.000 2.349 79 R HA 0.353 4.693 4.340 0.000 0.000 0.299 79 R C -1.010 175.065 176.300 -0.376 0.000 1.027 79 R CA -0.437 55.484 56.100 -0.297 0.000 0.958 79 R CB 1.498 31.672 30.300 -0.210 0.000 1.047 79 R HN 0.489 nan 8.270 nan 0.000 0.468 80 V N -1.088 118.542 119.914 -0.474 0.000 2.610 80 V HA 0.435 4.555 4.120 0.000 0.000 0.288 80 V C 0.593 176.479 176.094 -0.346 0.000 1.055 80 V CA -0.424 61.610 62.300 -0.444 0.000 0.902 80 V CB 1.222 32.669 31.823 -0.626 0.000 1.030 80 V HN 0.868 nan 8.190 nan 0.000 0.448 81 G N 2.162 110.832 108.800 -0.217 0.000 2.160 81 G HA2 0.138 4.098 3.960 0.000 0.000 0.251 81 G HA3 0.138 4.098 3.960 0.000 0.000 0.251 81 G C 1.495 176.312 174.900 -0.139 0.000 1.008 81 G CA 0.956 45.969 45.100 -0.145 0.000 0.724 81 G HN 2.709 nan 8.290 nan 0.000 0.514 82 G N -1.446 107.257 108.800 -0.162 0.000 2.284 82 G HA2 0.126 4.086 3.960 0.000 0.000 0.261 82 G HA3 0.126 4.086 3.960 0.000 0.000 0.261 82 G C 0.899 175.702 174.900 -0.162 0.000 0.997 82 G CA 1.360 46.378 45.100 -0.137 0.000 0.621 82 G HN 2.360 nan 8.290 nan 0.000 0.534 83 A N 0.231 122.918 122.820 -0.223 0.000 2.362 83 A HA 0.620 4.940 4.320 0.000 0.000 0.276 83 A C 0.241 177.538 177.584 -0.478 0.000 1.153 83 A CA -0.071 51.804 52.037 -0.270 0.000 0.813 83 A CB 0.404 19.270 19.000 -0.223 0.000 1.081 83 A HN 0.374 nan 8.150 nan 0.000 0.507 84 N N 1.969 120.484 118.700 -0.309 0.000 2.426 84 N HA 0.408 5.148 4.740 0.000 0.000 0.275 84 N C -1.259 174.145 175.510 -0.176 0.000 1.019 84 N CA 0.066 52.944 53.050 -0.286 0.000 0.941 84 N CB 0.432 38.849 38.487 -0.118 0.000 1.123 84 N HN 0.598 nan 8.380 nan 0.000 0.486 85 Y N 0.351 120.592 120.300 -0.097 0.000 2.496 85 Y HA 0.302 4.852 4.550 -0.000 0.000 0.331 85 Y C 0.769 176.692 175.900 0.038 0.000 1.140 85 Y CA -1.119 56.931 58.100 -0.083 0.000 1.166 85 Y CB 1.505 39.819 38.460 -0.243 0.000 1.249 85 Y HN 0.175 nan 8.280 nan 0.000 0.479 86 Q N 2.252 122.229 119.800 0.294 0.000 2.810 86 Q HA 0.205 4.545 4.340 0.000 0.000 0.236 86 Q C -0.873 175.279 176.000 0.254 0.000 1.278 86 Q CA -0.340 55.599 55.803 0.227 0.000 1.065 86 Q CB 0.559 29.407 28.738 0.182 0.000 1.364 86 Q HN 0.423 nan 8.270 nan 0.000 0.570 87 V N 4.140 124.215 119.914 0.269 0.000 2.572 87 V HA 0.128 4.248 4.120 0.000 0.000 0.291 87 V C -1.910 174.271 176.094 0.145 0.000 1.039 87 V CA -1.141 61.313 62.300 0.258 0.000 1.055 87 V CB 0.364 32.389 31.823 0.338 0.000 0.969 87 V HN 0.430 nan 8.190 nan 0.000 0.482 88 P HA 0.525 nan 4.420 nan 0.000 0.292 88 P C -0.671 176.612 177.300 -0.029 0.000 1.287 88 P CA -0.393 62.721 63.100 0.024 0.000 0.800 88 P CB 1.360 33.062 31.700 0.004 0.000 0.945 89 M N -0.598 118.966 119.600 -0.059 0.000 3.644 89 M HA 0.542 5.022 4.480 0.000 0.000 0.311 89 M C -0.665 175.566 176.300 -0.115 0.000 1.411 89 M CA -1.105 54.120 55.300 -0.124 0.000 0.878 89 M CB 0.905 33.355 32.600 -0.250 0.000 1.848 89 M HN -0.041 nan 8.290 nan 0.000 0.502 90 E N 0.600 120.710 120.200 -0.150 0.000 2.425 90 E HA 0.444 4.794 4.350 0.000 0.000 0.258 90 E C -1.594 174.945 176.600 -0.102 0.000 1.151 90 E CA 0.055 56.386 56.400 -0.115 0.000 0.958 90 E CB 1.000 30.625 29.700 -0.125 0.000 0.968 90 E HN 0.475 nan 8.360 nan 0.000 0.451 91 V N 2.906 122.777 119.914 -0.071 0.000 2.443 91 V HA 0.195 4.315 4.120 0.000 0.000 0.293 91 V C -0.174 175.885 176.094 -0.058 0.000 1.021 91 V CA -0.728 61.537 62.300 -0.058 0.000 0.848 91 V CB 1.690 33.490 31.823 -0.038 0.000 0.998 91 V HN 0.712 nan 8.190 nan 0.000 0.424 92 S N 7.374 123.040 115.700 -0.056 0.000 2.558 92 S HA 0.121 4.591 4.470 0.000 0.000 0.288 92 S C -0.789 173.779 174.600 -0.052 0.000 1.318 92 S CA -0.590 57.581 58.200 -0.048 0.000 1.056 92 S CB 0.958 64.137 63.200 -0.035 0.000 0.853 92 S HN 0.689 nan 8.310 nan 0.000 0.505 93 P HA -0.153 nan 4.420 nan 0.000 0.215 93 P C 0.939 178.204 177.300 -0.058 0.000 1.153 93 P CA 1.299 64.368 63.100 -0.051 0.000 0.853 93 P CB 0.039 31.715 31.700 -0.039 0.000 0.788 94 R N -0.301 120.170 120.500 -0.047 0.000 2.152 94 R HA -0.078 4.262 4.340 0.000 0.000 0.232 94 R C 2.700 178.961 176.300 -0.065 0.000 1.117 94 R CA 1.160 57.232 56.100 -0.047 0.000 0.981 94 R CB -0.551 29.730 30.300 -0.031 0.000 0.870 94 R HN 0.189 nan 8.270 nan 0.000 0.451 95 R N 1.069 121.526 120.500 -0.071 0.000 2.080 95 R HA -0.051 4.289 4.340 0.000 0.000 0.222 95 R C 2.026 178.237 176.300 -0.147 0.000 1.107 95 R CA 0.929 56.973 56.100 -0.094 0.000 0.980 95 R CB 0.116 30.375 30.300 -0.070 0.000 0.879 95 R HN 0.221 nan 8.270 nan 0.000 0.439 96 Q N 0.459 120.180 119.800 -0.131 0.000 2.062 96 Q HA -0.337 4.003 4.340 0.000 0.000 0.209 96 Q C 2.083 177.961 176.000 -0.204 0.000 0.996 96 Q CA 2.268 57.974 55.803 -0.163 0.000 0.859 96 Q CB -0.286 28.386 28.738 -0.110 0.000 0.920 96 Q HN 0.347 nan 8.270 nan 0.000 0.415 97 Q N 0.817 120.525 119.800 -0.153 0.000 1.943 97 Q HA -0.244 4.096 4.340 0.000 0.000 0.213 97 Q C 2.145 178.032 176.000 -0.188 0.000 1.017 97 Q CA 2.779 58.493 55.803 -0.148 0.000 0.874 97 Q CB -0.359 28.321 28.738 -0.096 0.000 0.960 97 Q HN 0.346 nan 8.270 nan 0.000 0.417 98 S N 0.405 116.002 115.700 -0.170 0.000 2.359 98 S HA -0.219 4.251 4.470 0.000 0.000 0.223 98 S C 1.968 176.387 174.600 -0.301 0.000 1.039 98 S CA 1.697 59.792 58.200 -0.175 0.000 1.042 98 S CB -0.739 62.380 63.200 -0.134 0.000 0.915 98 S HN 0.399 nan 8.310 nan 0.000 0.439 99 L N 1.447 122.395 121.223 -0.460 0.000 1.989 99 L HA -0.210 4.130 4.340 0.000 0.000 0.211 99 L C 2.942 179.146 176.870 -1.110 0.000 1.071 99 L CA 1.355 55.633 54.840 -0.937 0.000 0.749 99 L CB -1.087 40.276 42.059 -1.159 0.000 0.890 99 L HN 0.370 nan 8.230 nan 0.000 0.431 100 A N 0.706 123.091 122.820 -0.726 0.000 1.852 100 A HA -0.255 4.065 4.320 0.000 0.000 0.217 100 A C 2.228 179.667 177.584 -0.242 0.000 1.215 100 A CA 2.176 53.973 52.037 -0.400 0.000 0.641 100 A CB -1.173 17.666 19.000 -0.268 0.000 0.838 100 A HN 0.377 nan 8.150 nan 0.000 0.450 101 L N -1.005 120.094 121.223 -0.206 0.000 2.103 101 L HA -0.288 4.052 4.340 0.000 0.000 0.215 101 L C 2.812 179.722 176.870 0.066 0.000 1.080 101 L CA 2.171 56.971 54.840 -0.067 0.000 0.764 101 L CB -0.592 41.475 42.059 0.014 0.000 0.890 101 L HN 0.510 nan 8.230 nan 0.000 0.435 102 R N -0.470 120.000 120.500 -0.051 0.000 2.062 102 R HA -0.180 4.161 4.340 0.000 0.000 0.231 102 R C 2.240 178.646 176.300 0.177 0.000 1.136 102 R CA 1.686 57.801 56.100 0.025 0.000 0.948 102 R CB -0.263 29.987 30.300 -0.083 0.000 0.845 102 R HN 0.321 nan 8.270 nan 0.000 0.430 103 W N 1.003 122.322 121.300 0.032 0.000 2.392 103 W HA -0.136 4.524 4.660 0.000 0.000 0.279 103 W C 1.891 178.431 176.519 0.034 0.000 1.225 103 W CA 0.206 57.565 57.345 0.022 0.000 1.233 103 W CB -0.702 28.757 29.460 -0.001 0.000 1.122 103 W HN 0.178 nan 8.180 nan 0.000 0.561 104 L N -0.221 121.151 121.223 0.248 0.000 1.955 104 L HA -0.221 4.119 4.340 0.000 0.000 0.213 104 L C 2.352 179.364 176.870 0.237 0.000 1.072 104 L CA 1.680 56.631 54.840 0.186 0.000 0.755 104 L CB -1.853 40.258 42.059 0.085 0.000 0.888 104 L HN -0.131 nan 8.230 nan 0.000 0.432 105 V N -0.212 119.878 119.914 0.293 0.000 2.219 105 V HA -0.339 3.781 4.120 0.000 0.000 0.248 105 V C 2.655 178.842 176.094 0.155 0.000 1.053 105 V CA 1.702 64.128 62.300 0.211 0.000 1.009 105 V CB -0.931 30.979 31.823 0.145 0.000 0.636 105 V HN 0.486 nan 8.190 nan 0.000 0.445 106 Q N 0.267 120.167 119.800 0.167 0.000 2.045 106 Q HA -0.360 3.980 4.340 0.000 0.000 0.215 106 Q C 2.381 178.445 176.000 0.106 0.000 1.026 106 Q CA 2.737 58.625 55.803 0.143 0.000 0.885 106 Q CB -0.993 27.869 28.738 0.206 0.000 0.984 106 Q HN 0.707 nan 8.270 nan 0.000 0.414 107 A N 0.489 123.377 122.820 0.114 0.000 2.015 107 A HA 0.059 4.379 4.320 0.000 0.000 0.219 107 A C 2.291 179.923 177.584 0.079 0.000 1.163 107 A CA 1.593 53.674 52.037 0.072 0.000 0.646 107 A CB -0.478 18.559 19.000 0.062 0.000 0.806 107 A HN 0.424 nan 8.150 nan 0.000 0.448 108 A N 0.609 123.494 122.820 0.109 0.000 1.873 108 A HA -0.160 4.160 4.320 0.000 0.000 0.215 108 A C 1.838 179.474 177.584 0.087 0.000 1.186 108 A CA 1.533 53.637 52.037 0.112 0.000 0.616 108 A CB -0.569 18.520 19.000 0.148 0.000 0.823 108 A HN 0.507 nan 8.150 nan 0.000 0.442 109 N N -0.124 118.623 118.700 0.077 0.000 2.443 109 N HA -0.109 4.631 4.740 0.000 0.000 0.184 109 N C 1.561 177.099 175.510 0.046 0.000 1.037 109 N CA 0.781 53.865 53.050 0.057 0.000 0.896 109 N CB -0.202 38.315 38.487 0.050 0.000 0.959 109 N HN 0.463 nan 8.380 nan 0.000 0.442 110 Q N 0.554 120.381 119.800 0.045 0.000 2.311 110 Q HA 0.073 4.413 4.340 0.000 0.000 0.203 110 Q C 0.398 176.414 176.000 0.028 0.000 0.954 110 Q CA 0.322 56.143 55.803 0.030 0.000 0.885 110 Q CB 0.183 28.934 28.738 0.021 0.000 0.963 110 Q HN 0.381 nan 8.270 nan 0.000 0.471 111 R N 1.276 121.799 120.500 0.039 0.000 2.734 111 R HA -0.031 4.309 4.340 0.000 0.000 0.266 111 R C -1.248 175.070 176.300 0.031 0.000 1.044 111 R CA -0.783 55.339 56.100 0.036 0.000 1.128 111 R CB 0.079 30.414 30.300 0.059 0.000 1.010 111 R HN 0.040 nan 8.270 nan 0.000 0.461 112 P HA -0.109 nan 4.420 nan 0.000 0.220 112 P C -0.442 176.873 177.300 0.025 0.000 1.152 112 P CA 0.981 64.090 63.100 0.016 0.000 0.812 112 P CB 0.068 31.770 31.700 0.004 0.000 0.792 113 E N 0.984 121.205 120.200 0.035 0.000 2.485 113 E HA -0.086 4.264 4.350 0.000 0.000 0.266 113 E C 1.186 177.816 176.600 0.050 0.000 1.137 113 E CA 0.345 56.775 56.400 0.050 0.000 1.010 113 E CB 0.644 30.398 29.700 0.089 0.000 0.986 113 E HN 0.213 nan 8.360 nan 0.000 0.460 114 R N 0.220 120.749 120.500 0.048 0.000 2.041 114 R HA 0.066 4.406 4.340 0.000 0.000 0.221 114 R C 0.526 176.850 176.300 0.040 0.000 1.196 114 R CA 0.272 56.395 56.100 0.039 0.000 0.969 114 R CB -0.142 30.177 30.300 0.032 0.000 0.858 114 R HN 0.338 nan 8.270 nan 0.000 0.444 115 R N 1.601 122.127 120.500 0.043 0.000 2.316 115 R HA 0.197 4.537 4.340 0.000 0.000 0.314 115 R C 0.773 177.100 176.300 0.045 0.000 1.069 115 R CA 0.130 56.252 56.100 0.038 0.000 0.959 115 R CB 0.540 30.860 30.300 0.033 0.000 0.987 115 R HN 0.306 nan 8.270 nan 0.000 0.446 116 A N 3.311 126.153 122.820 0.038 0.000 1.978 116 A HA -0.209 4.111 4.320 0.000 0.000 0.220 116 A C 2.109 179.722 177.584 0.049 0.000 1.170 116 A CA 1.935 53.998 52.037 0.044 0.000 0.636 116 A CB -0.368 18.649 19.000 0.029 0.000 0.810 116 A HN 0.809 nan 8.150 nan 0.000 0.448 117 A N -0.045 122.796 122.820 0.035 0.000 1.933 117 A HA -0.034 4.286 4.320 0.000 0.000 0.218 117 A C 2.344 179.932 177.584 0.008 0.000 1.175 117 A CA 2.115 54.168 52.037 0.027 0.000 0.628 117 A CB -1.220 17.789 19.000 0.014 0.000 0.814 117 A HN 1.264 nan 8.150 nan 0.000 0.444 118 V N -1.533 118.386 119.914 0.008 0.000 2.626 118 V HA -0.198 3.922 4.120 0.000 0.000 0.252 118 V C 2.132 178.238 176.094 0.020 0.000 1.067 118 V CA 1.963 64.240 62.300 -0.038 0.000 1.081 118 V CB -0.845 31.014 31.823 0.060 0.000 0.686 118 V HN 0.563 nan 8.190 nan 0.000 0.468 119 R N 0.373 120.941 120.500 0.113 0.000 2.052 119 R HA 0.186 4.526 4.340 0.000 0.000 0.226 119 R C 2.441 178.830 176.300 0.148 0.000 1.145 119 R CA 1.821 58.023 56.100 0.170 0.000 0.952 119 R CB -0.517 29.860 30.300 0.129 0.000 0.847 119 R HN 0.451 nan 8.270 nan 0.000 0.431 120 I N 1.317 121.968 120.570 0.136 0.000 2.423 120 I HA -0.268 3.902 4.170 0.000 0.000 0.254 120 I C 2.578 178.802 176.117 0.179 0.000 1.151 120 I CA 1.101 62.524 61.300 0.205 0.000 1.421 120 I CB -0.497 37.650 38.000 0.245 0.000 1.079 120 I HN 0.226 nan 8.210 nan 0.000 0.431 121 A N 0.616 123.472 122.820 0.060 0.000 1.832 121 A HA -0.225 4.095 4.320 0.000 0.000 0.214 121 A C 2.070 179.649 177.584 -0.009 0.000 1.200 121 A CA 1.627 53.650 52.037 -0.024 0.000 0.610 121 A CB -1.106 17.788 19.000 -0.178 0.000 0.842 121 A HN 0.397 nan 8.150 nan 0.000 0.444 122 H N -1.069 118.043 119.070 0.070 0.000 2.319 122 H HA -0.152 4.404 4.556 0.000 0.000 0.299 122 H C 2.233 177.594 175.328 0.056 0.000 1.092 122 H CA 1.718 57.798 56.048 0.054 0.000 1.302 122 H CB 0.005 29.794 29.762 0.044 0.000 1.373 122 H HN 0.587 nan 8.280 nan 0.000 0.497 123 E N 1.133 121.451 120.200 0.197 0.000 2.021 123 E HA -0.188 4.162 4.350 0.000 0.000 0.200 123 E C 2.138 178.796 176.600 0.097 0.000 1.015 123 E CA 1.197 57.678 56.400 0.135 0.000 0.824 123 E CB -0.527 29.256 29.700 0.140 0.000 0.762 123 E HN 0.380 nan 8.360 nan 0.000 0.454 124 L N -0.308 120.976 121.223 0.101 0.000 2.137 124 L HA -0.285 4.055 4.340 0.000 0.000 0.213 124 L C 2.563 179.460 176.870 0.045 0.000 1.085 124 L CA 1.550 56.424 54.840 0.056 0.000 0.760 124 L CB -0.333 41.796 42.059 0.116 0.000 0.893 124 L HN 0.341 nan 8.230 nan 0.000 0.434 125 M N -1.000 118.642 119.600 0.071 0.000 2.073 125 M HA -0.185 4.295 4.480 0.000 0.000 0.259 125 M C 1.710 178.040 176.300 0.051 0.000 1.079 125 M CA 1.671 57.009 55.300 0.064 0.000 1.131 125 M CB -0.566 32.090 32.600 0.093 0.000 1.316 125 M HN 0.062 nan 8.290 nan 0.000 0.415 126 D N 0.787 121.225 120.400 0.064 0.000 2.311 126 D HA -0.091 4.549 4.640 0.000 0.000 0.212 126 D C 1.688 178.002 176.300 0.023 0.000 0.972 126 D CA 1.254 55.279 54.000 0.042 0.000 0.887 126 D CB -0.174 40.654 40.800 0.045 0.000 0.915 126 D HN 0.378 nan 8.370 nan 0.000 0.497 127 A N 0.684 123.514 122.820 0.017 0.000 1.862 127 A HA 0.255 4.575 4.320 0.000 0.000 0.211 127 A C 2.260 179.834 177.584 -0.016 0.000 1.220 127 A CA 1.222 53.257 52.037 -0.004 0.000 0.616 127 A CB -0.839 18.148 19.000 -0.022 0.000 0.878 127 A HN 0.180 nan 8.150 nan 0.000 0.453 128 A N -0.325 122.482 122.820 -0.022 0.000 1.986 128 A HA -0.217 4.103 4.320 0.000 0.000 0.220 128 A C 2.037 179.617 177.584 -0.007 0.000 1.171 128 A CA 1.929 53.953 52.037 -0.023 0.000 0.640 128 A CB -0.462 18.529 19.000 -0.015 0.000 0.811 128 A HN 0.626 nan 8.150 nan 0.000 0.451 129 E N -1.544 118.658 120.200 0.003 0.000 2.028 129 E HA 0.090 4.440 4.350 0.000 0.000 0.190 129 E C 1.562 178.163 176.600 0.001 0.000 0.984 129 E CA 1.585 57.989 56.400 0.007 0.000 0.800 129 E CB -0.079 29.630 29.700 0.016 0.000 0.758 129 E HN 0.630 nan 8.360 nan 0.000 0.448 130 G N 0.877 109.677 108.800 0.001 0.000 2.905 130 G HA2 -0.227 3.733 3.960 0.000 0.000 0.196 130 G HA3 -0.227 3.733 3.960 0.000 0.000 0.196 130 G C 1.213 176.113 174.900 -0.001 0.000 1.044 130 G CA 0.360 45.458 45.100 -0.002 0.000 0.778 130 G HN 0.241 nan 8.290 nan 0.000 0.474 131 K N 1.304 121.704 120.400 0.001 0.000 2.218 131 K HA 0.027 4.347 4.320 0.000 0.000 0.205 131 K C 1.663 178.262 176.600 -0.001 0.000 1.046 131 K CA 0.953 57.239 56.287 -0.001 0.000 0.933 131 K CB -0.603 31.898 32.500 0.001 0.000 0.728 131 K HN 0.547 nan 8.250 nan 0.000 0.454 132 G N -0.658 108.146 108.800 0.006 0.000 2.474 132 G HA2 0.024 3.984 3.960 0.000 0.000 0.233 132 G HA3 0.024 3.984 3.960 0.000 0.000 0.233 132 G C 0.876 175.777 174.900 0.002 0.000 1.278 132 G CA 0.043 45.150 45.100 0.012 0.000 0.861 132 G HN 0.351 nan 8.290 nan 0.000 0.567 133 G N 0.909 109.710 108.800 0.001 0.000 2.484 133 G HA2 0.107 4.067 3.960 0.000 0.000 0.218 133 G HA3 0.107 4.067 3.960 0.000 0.000 0.218 133 G C 1.883 176.768 174.900 -0.026 0.000 1.130 133 G CA 1.405 46.495 45.100 -0.016 0.000 0.784 133 G HN 0.959 nan 8.290 nan 0.000 0.543 134 A N 0.430 123.256 122.820 0.009 0.000 1.940 134 A HA 0.032 4.352 4.320 0.000 0.000 0.219 134 A C 2.549 180.142 177.584 0.015 0.000 1.176 134 A CA 1.923 53.980 52.037 0.034 0.000 0.631 134 A CB -0.469 18.586 19.000 0.092 0.000 0.814 134 A HN 0.294 nan 8.150 nan 0.000 0.446 135 V N -0.248 119.672 119.914 0.010 0.000 2.453 135 V HA -0.205 3.915 4.120 0.000 0.000 0.247 135 V C 2.217 178.287 176.094 -0.040 0.000 1.048 135 V CA 2.056 64.360 62.300 0.007 0.000 1.049 135 V CB -0.787 31.039 31.823 0.006 0.000 0.672 135 V HN 0.500 nan 8.190 nan 0.000 0.457 136 K N 0.517 120.883 120.400 -0.057 0.000 2.281 136 K HA -0.178 4.142 4.320 0.000 0.000 0.203 136 K C 2.117 178.635 176.600 -0.136 0.000 1.046 136 K CA 1.326 57.567 56.287 -0.077 0.000 0.938 136 K CB -0.171 32.289 32.500 -0.066 0.000 0.737 136 K HN 0.516 nan 8.250 nan 0.000 0.458 137 K N 0.571 120.844 120.400 -0.210 0.000 2.076 137 K HA -0.079 4.241 4.320 0.000 0.000 0.204 137 K C 2.081 178.401 176.600 -0.465 0.000 1.051 137 K CA 0.784 56.830 56.287 -0.402 0.000 0.949 137 K CB 0.019 32.149 32.500 -0.616 0.000 0.726 137 K HN 0.014 nan 8.250 nan 0.000 0.443 138 K N 1.892 122.115 120.400 -0.296 0.000 2.155 138 K HA -0.137 4.183 4.320 0.000 0.000 0.203 138 K C 1.633 178.218 176.600 -0.025 0.000 1.052 138 K CA 1.198 57.456 56.287 -0.050 0.000 0.948 138 K CB 0.181 32.820 32.500 0.233 0.000 0.728 138 K HN 0.155 nan 8.250 nan 0.000 0.448 139 E N 0.606 120.776 120.200 -0.049 0.000 2.110 139 E HA -0.207 4.143 4.350 0.000 0.000 0.193 139 E C 1.604 178.174 176.600 -0.050 0.000 0.988 139 E CA 1.428 57.806 56.400 -0.036 0.000 0.804 139 E CB -0.035 29.642 29.700 -0.038 0.000 0.745 139 E HN 0.342 nan 8.360 nan 0.000 0.458 140 D N 0.118 120.466 120.400 -0.087 0.000 2.097 140 D HA -0.126 4.514 4.640 0.000 0.000 0.197 140 D C 1.944 178.206 176.300 -0.064 0.000 0.984 140 D CA 0.839 54.789 54.000 -0.083 0.000 0.826 140 D CB 0.071 40.800 40.800 -0.118 0.000 0.973 140 D HN -0.073 nan 8.370 nan 0.000 0.460 141 V N 0.681 120.548 119.914 -0.079 0.000 2.392 141 V HA -0.224 3.896 4.120 0.000 0.000 0.249 141 V C 2.275 178.377 176.094 0.014 0.000 1.059 141 V CA 1.914 64.203 62.300 -0.018 0.000 1.051 141 V CB -0.535 31.310 31.823 0.037 0.000 0.658 141 V HN 0.286 nan 8.190 nan 0.000 0.455 142 E N -0.430 119.776 120.200 0.011 0.000 2.152 142 E HA -0.147 4.203 4.350 0.000 0.000 0.192 142 E C 2.509 179.107 176.600 -0.004 0.000 0.983 142 E CA 0.669 57.076 56.400 0.011 0.000 0.818 142 E CB -0.099 29.608 29.700 0.011 0.000 0.758 142 E HN 0.556 nan 8.360 nan 0.000 0.467 143 R N 0.321 120.813 120.500 -0.013 0.000 2.070 143 R HA -0.097 4.244 4.340 0.000 0.000 0.233 143 R C 2.442 178.735 176.300 -0.013 0.000 1.137 143 R CA 1.362 57.452 56.100 -0.017 0.000 0.945 143 R CB -0.245 30.041 30.300 -0.023 0.000 0.845 143 R HN 0.191 nan 8.270 nan 0.000 0.430 144 M N 0.240 119.835 119.600 -0.008 0.000 2.143 144 M HA -0.199 4.281 4.480 0.000 0.000 0.258 144 M C 2.418 178.723 176.300 0.008 0.000 1.071 144 M CA 1.776 57.077 55.300 0.002 0.000 1.088 144 M CB -0.815 31.791 32.600 0.009 0.000 1.360 144 M HN 0.255 nan 8.290 nan 0.000 0.404 145 A N -0.278 122.547 122.820 0.007 0.000 1.854 145 A HA -0.114 4.206 4.320 0.000 0.000 0.214 145 A C 2.094 179.671 177.584 -0.012 0.000 1.192 145 A CA 1.239 53.279 52.037 0.005 0.000 0.611 145 A CB -0.522 18.481 19.000 0.005 0.000 0.832 145 A HN 0.329 nan 8.150 nan 0.000 0.442 146 E N 0.246 120.435 120.200 -0.017 0.000 2.130 146 E HA -0.179 4.171 4.350 0.000 0.000 0.196 146 E C 2.294 178.872 176.600 -0.037 0.000 0.998 146 E CA 1.251 57.634 56.400 -0.028 0.000 0.806 146 E CB -0.653 29.032 29.700 -0.025 0.000 0.738 146 E HN 0.521 nan 8.360 nan 0.000 0.459 147 A N 1.806 124.607 122.820 -0.031 0.000 1.834 147 A HA -0.208 4.112 4.320 0.000 0.000 0.216 147 A C 1.624 179.171 177.584 -0.062 0.000 1.203 147 A CA 1.841 53.853 52.037 -0.040 0.000 0.621 147 A CB -0.784 18.201 19.000 -0.025 0.000 0.841 147 A HN 0.210 nan 8.150 nan 0.000 0.446 148 N N -0.205 118.470 118.700 -0.042 0.000 2.535 148 N HA 0.006 4.746 4.740 0.000 0.000 0.203 148 N C 1.087 176.545 175.510 -0.087 0.000 1.301 148 N CA 0.327 53.342 53.050 -0.059 0.000 0.859 148 N CB -0.465 38.047 38.487 0.043 0.000 1.055 148 N HN 0.597 nan 8.380 nan 0.000 0.457 149 R N 0.612 121.056 120.500 -0.093 0.000 2.241 149 R HA -0.051 4.289 4.340 0.000 0.000 0.224 149 R C 1.576 177.784 176.300 -0.153 0.000 1.101 149 R CA 0.916 56.958 56.100 -0.097 0.000 0.995 149 R CB 0.003 30.257 30.300 -0.076 0.000 0.870 149 R HN 0.237 nan 8.270 nan 0.000 0.463 150 A N 0.270 122.952 122.820 -0.229 0.000 1.902 150 A HA -0.162 4.158 4.320 0.000 0.000 0.217 150 A C 1.017 178.386 177.584 -0.358 0.000 1.181 150 A CA 0.958 52.821 52.037 -0.291 0.000 0.623 150 A CB -0.517 18.235 19.000 -0.413 0.000 0.818 150 A HN 0.439 nan 8.150 nan 0.000 0.443 151 Y N 0.238 120.345 120.300 -0.322 0.000 2.487 151 Y HA 0.332 4.882 4.550 -0.000 0.000 0.339 151 Y C 2.111 177.525 175.900 -0.809 0.000 1.191 151 Y CA -0.546 57.155 58.100 -0.665 0.000 1.279 151 Y CB -1.187 37.144 38.460 -0.215 0.000 1.122 151 Y HN 0.346 nan 8.280 nan 0.000 0.500 152 A N -0.569 121.956 122.820 -0.492 0.000 2.168 152 A HA -0.141 4.179 4.320 0.000 0.000 0.215 152 A C 1.985 179.398 177.584 -0.285 0.000 1.152 152 A CA 0.919 52.794 52.037 -0.271 0.000 0.716 152 A CB -0.859 18.051 19.000 -0.151 0.000 0.794 152 A HN 0.685 nan 8.150 nan 0.000 0.465 153 H N -1.870 117.086 119.070 -0.190 0.000 2.457 153 H HA -0.180 4.376 4.556 0.000 0.000 0.297 153 H C 0.423 175.674 175.328 -0.127 0.000 1.092 153 H CA 1.367 57.280 56.048 -0.225 0.000 1.309 153 H CB -0.652 28.895 29.762 -0.358 0.000 1.382 153 H HN 0.726 nan 8.280 nan 0.000 0.535 154 Y N 1.431 121.854 120.300 0.205 0.000 2.775 154 Y HA 0.261 4.811 4.550 -0.000 0.000 0.349 154 Y C 1.873 177.962 175.900 0.315 0.000 1.094 154 Y CA -0.633 57.646 58.100 0.299 0.000 1.467 154 Y CB -0.055 38.610 38.460 0.342 0.000 1.272 154 Y HN -0.005 nan 8.280 nan 0.000 0.515 155 R N 0.968 121.601 120.500 0.221 0.000 2.117 155 R HA -0.184 4.156 4.340 0.000 0.000 0.243 155 R C 0.673 176.904 176.300 -0.115 0.000 1.143 155 R CA 1.215 57.328 56.100 0.021 0.000 0.968 155 R CB -0.285 30.000 30.300 -0.026 0.000 0.863 155 R HN 0.640 nan 8.270 nan 0.000 0.444 156 W N 0.000 121.357 121.300 0.095 0.000 2.388 156 W HA 0.000 4.660 4.660 0.000 0.000 0.303 156 W CA 0.000 57.388 57.345 0.072 0.000 1.226 156 W CB 0.000 29.503 29.460 0.072 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535