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 1hnz_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 0.000 177.588 177.584 0.007 0.000 1.274 2 A CA 0.000 52.040 52.037 0.004 0.000 0.836 2 A CB 0.000 19.003 19.000 0.004 0.000 0.831 3 R N -0.124 120.379 120.500 0.005 0.000 2.153 3 R HA 0.066 4.406 4.340 -0.000 0.000 0.218 3 R C 1.937 178.240 176.300 0.005 0.000 1.072 3 R CA 1.272 57.375 56.100 0.006 0.000 0.990 3 R CB 0.055 30.357 30.300 0.004 0.000 0.889 3 R HN 0.687 nan 8.270 nan 0.000 0.452 4 R N -0.080 120.422 120.500 0.004 0.000 1.909 4 R HA 0.118 4.458 4.340 -0.000 0.000 0.173 4 R C 0.817 177.120 176.300 0.004 0.000 1.536 4 R CA 0.247 56.349 56.100 0.003 0.000 1.352 4 R CB -0.177 30.124 30.300 0.002 0.000 0.888 4 R HN 0.040 nan 8.270 nan 0.000 0.503 5 R N 0.794 121.296 120.500 0.003 0.000 2.896 5 R HA 0.111 4.451 4.340 -0.000 0.000 0.283 5 R C 0.737 177.040 176.300 0.004 0.000 1.201 5 R CA -0.062 56.039 56.100 0.003 0.000 1.178 5 R CB 0.189 30.490 30.300 0.002 0.000 1.152 5 R HN 0.188 nan 8.270 nan 0.000 0.590 6 R N 0.536 121.038 120.500 0.004 0.000 3.472 6 R HA 0.214 4.554 4.340 -0.000 0.000 0.322 6 R C -0.900 175.401 176.300 0.001 0.000 1.330 6 R CA -0.167 55.935 56.100 0.004 0.000 1.387 6 R CB 0.233 30.536 30.300 0.006 0.000 1.446 6 R HN 0.763 nan 8.270 nan 0.000 0.628 7 A N 2.592 125.412 122.820 -0.000 0.000 2.062 7 A HA -0.215 4.105 4.320 -0.000 0.000 0.330 7 A C 0.063 177.645 177.584 -0.004 0.000 0.781 7 A CA 0.829 52.864 52.037 -0.003 0.000 1.457 7 A CB -0.251 18.746 19.000 -0.005 0.000 0.630 7 A HN 0.721 nan 8.150 nan 0.000 0.241 8 E N 1.899 122.096 120.200 -0.004 0.000 2.371 8 E HA 0.525 4.875 4.350 -0.000 0.000 0.257 8 E C -0.162 176.433 176.600 -0.008 0.000 1.134 8 E CA -0.880 55.517 56.400 -0.005 0.000 0.919 8 E CB 0.217 29.915 29.700 -0.003 0.000 1.025 8 E HN 0.391 nan 8.360 nan 0.000 0.438 9 V N 2.138 122.047 119.914 -0.008 0.000 2.488 9 V HA 0.133 4.253 4.120 -0.000 0.000 0.277 9 V C 0.589 176.678 176.094 -0.009 0.000 1.046 9 V CA -0.458 61.836 62.300 -0.011 0.000 0.986 9 V CB 0.273 32.089 31.823 -0.012 0.000 0.989 9 V HN 0.509 nan 8.190 nan 0.000 0.475 10 R N 3.761 124.254 120.500 -0.012 0.000 2.446 10 R HA 0.117 4.457 4.340 -0.000 0.000 0.325 10 R C -0.174 176.121 176.300 -0.009 0.000 0.997 10 R CA -0.315 55.779 56.100 -0.010 0.000 1.010 10 R CB 0.044 30.336 30.300 -0.014 0.000 0.946 10 R HN 0.573 nan 8.270 nan 0.000 0.422 11 Q N 2.374 122.171 119.800 -0.005 0.000 2.327 11 Q HA 0.265 4.605 4.340 -0.000 0.000 0.254 11 Q C -0.876 175.123 176.000 -0.002 0.000 0.952 11 Q CA -0.057 55.745 55.803 -0.002 0.000 0.884 11 Q CB 0.931 29.670 28.738 0.002 0.000 1.224 11 Q HN 0.308 nan 8.270 nan 0.000 0.422 12 L N 1.359 122.582 121.223 -0.000 0.000 2.342 12 L HA 0.438 4.778 4.340 -0.000 0.000 0.271 12 L C -0.153 176.721 176.870 0.007 0.000 1.008 12 L CA -1.011 53.828 54.840 -0.001 0.000 0.818 12 L CB 0.946 43.001 42.059 -0.008 0.000 1.296 12 L HN 0.334 nan 8.230 nan 0.000 0.427 13 Q N 3.323 123.128 119.800 0.008 0.000 2.289 13 Q HA 0.211 4.551 4.340 -0.000 0.000 0.273 13 Q C -2.098 173.917 176.000 0.024 0.000 1.029 13 Q CA -1.391 54.422 55.803 0.016 0.000 0.896 13 Q CB 0.432 29.180 28.738 0.017 0.000 1.182 13 Q HN 0.398 nan 8.270 nan 0.000 0.385 14 P HA -0.096 nan 4.420 nan 0.000 0.271 14 P C -0.315 177.028 177.300 0.071 0.000 1.238 14 P CA -0.213 62.917 63.100 0.050 0.000 0.794 14 P CB 0.589 32.321 31.700 0.054 0.000 0.959 15 D N 0.013 120.475 120.400 0.103 0.000 2.525 15 D HA -0.057 4.583 4.640 -0.000 0.000 0.235 15 D C 1.075 177.474 176.300 0.164 0.000 1.137 15 D CA 0.105 54.209 54.000 0.173 0.000 0.868 15 D CB 0.209 41.170 40.800 0.269 0.000 1.180 15 D HN 0.120 nan 8.370 nan 0.000 0.465 16 L N 3.854 125.187 121.223 0.184 0.000 2.650 16 L HA 0.016 4.356 4.340 -0.000 0.000 0.235 16 L C 0.790 177.693 176.870 0.055 0.000 1.149 16 L CA 0.431 55.336 54.840 0.109 0.000 0.887 16 L CB -0.693 41.432 42.059 0.111 0.000 1.021 16 L HN 0.421 nan 8.230 nan 0.000 0.441 17 V N -2.853 117.127 119.914 0.110 0.000 4.491 17 V HA -0.022 4.098 4.120 -0.000 0.000 0.164 17 V C 1.311 177.390 176.094 -0.026 0.000 1.146 17 V CA -0.178 62.093 62.300 -0.048 0.000 1.322 17 V CB -0.487 31.221 31.823 -0.191 0.000 1.741 17 V HN -0.029 nan 8.190 nan 0.000 0.542 18 Y N 2.397 122.753 120.300 0.093 0.000 2.632 18 Y HA 0.326 4.876 4.550 -0.000 0.000 0.301 18 Y C 2.032 177.977 175.900 0.075 0.000 1.172 18 Y CA 0.621 58.774 58.100 0.089 0.000 1.328 18 Y CB -1.030 37.510 38.460 0.134 0.000 1.016 18 Y HN 0.562 nan 8.280 nan 0.000 0.529 19 G N 0.097 109.021 108.800 0.206 0.000 2.200 19 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.267 19 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.267 19 G C 0.068 175.046 174.900 0.129 0.000 0.993 19 G CA 0.653 45.832 45.100 0.133 0.000 0.701 19 G HN 0.433 nan 8.290 nan 0.000 0.524 20 D N -0.402 120.096 120.400 0.164 0.000 2.264 20 D HA 0.422 5.062 4.640 -0.000 0.000 0.249 20 D C 1.959 178.305 176.300 0.078 0.000 1.070 20 D CA 0.147 54.218 54.000 0.118 0.000 0.912 20 D CB 1.807 42.686 40.800 0.133 0.000 1.193 20 D HN 0.415 nan 8.370 nan 0.000 0.427 21 V N 2.577 122.527 119.914 0.060 0.000 2.346 21 V HA -0.116 4.004 4.120 -0.000 0.000 0.244 21 V C 2.423 178.534 176.094 0.028 0.000 1.037 21 V CA 0.763 63.085 62.300 0.037 0.000 1.029 21 V CB -0.878 30.965 31.823 0.033 0.000 0.663 21 V HN 0.523 nan 8.190 nan 0.000 0.454 22 L N 0.763 122.023 121.223 0.062 0.000 2.089 22 L HA -0.143 4.197 4.340 -0.000 0.000 0.213 22 L C 2.473 179.381 176.870 0.064 0.000 1.079 22 L CA 2.280 57.183 54.840 0.105 0.000 0.758 22 L CB -0.804 41.367 42.059 0.187 0.000 0.891 22 L HN 0.210 nan 8.230 nan 0.000 0.433 23 V N -0.626 119.245 119.914 -0.072 0.000 2.332 23 V HA -0.343 3.777 4.120 -0.000 0.000 0.248 23 V C 2.463 178.338 176.094 -0.365 0.000 1.055 23 V CA 2.236 64.270 62.300 -0.443 0.000 1.038 23 V CB -1.160 30.428 31.823 -0.391 0.000 0.651 23 V HN 0.604 nan 8.190 nan 0.000 0.450 24 T N 0.484 114.940 114.554 -0.164 0.000 2.652 24 T HA -0.239 4.111 4.350 -0.000 0.000 0.267 24 T C 2.089 176.707 174.700 -0.136 0.000 1.039 24 T CA 1.798 63.819 62.100 -0.131 0.000 1.153 24 T CB -0.628 68.210 68.868 -0.051 0.000 0.863 24 T HN 0.594 nan 8.240 nan 0.000 0.428 25 A N 1.650 124.428 122.820 -0.070 0.000 1.870 25 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 25 A C 2.029 179.578 177.584 -0.058 0.000 1.224 25 A CA 2.192 54.206 52.037 -0.040 0.000 0.650 25 A CB -1.388 17.623 19.000 0.019 0.000 0.836 25 A HN 0.454 nan 8.150 nan 0.000 0.454 26 F N 0.618 120.461 119.950 -0.178 0.000 2.120 26 F HA -0.223 4.304 4.527 -0.000 0.000 0.300 26 F C 2.028 177.638 175.800 -0.316 0.000 1.095 26 F CA 1.863 59.739 58.000 -0.206 0.000 1.249 26 F CB -0.269 38.576 39.000 -0.258 0.000 0.995 26 F HN 0.238 nan 8.300 nan 0.000 0.480 27 I N 0.103 120.430 120.570 -0.406 0.000 2.179 27 I HA -0.363 3.807 4.170 -0.000 0.000 0.242 27 I C 2.176 178.113 176.117 -0.300 0.000 1.088 27 I CA 1.364 62.416 61.300 -0.414 0.000 1.357 27 I CB -0.730 37.052 38.000 -0.364 0.000 1.051 27 I HN 0.174 nan 8.210 nan 0.000 0.409 28 N N 1.101 119.669 118.700 -0.221 0.000 2.069 28 N HA -0.186 4.554 4.740 -0.000 0.000 0.191 28 N C 1.788 177.188 175.510 -0.184 0.000 1.031 28 N CA 1.224 54.177 53.050 -0.161 0.000 0.852 28 N CB -0.327 38.093 38.487 -0.113 0.000 1.018 28 N HN 0.272 nan 8.380 nan 0.000 0.423 29 K N 1.173 121.434 120.400 -0.233 0.000 2.209 29 K HA 0.013 4.333 4.320 -0.000 0.000 0.204 29 K C 2.054 178.489 176.600 -0.275 0.000 1.048 29 K CA 0.428 56.573 56.287 -0.237 0.000 0.940 29 K CB -0.254 32.092 32.500 -0.256 0.000 0.729 29 K HN 0.339 nan 8.250 nan 0.000 0.451 30 I N 0.413 120.764 120.570 -0.364 0.000 2.406 30 I HA -0.093 4.077 4.170 -0.000 0.000 0.249 30 I C 1.551 177.564 176.117 -0.173 0.000 1.122 30 I CA 0.004 61.125 61.300 -0.298 0.000 1.431 30 I CB -0.066 37.736 38.000 -0.331 0.000 1.087 30 I HN 0.143 nan 8.210 nan 0.000 0.424 31 M N 3.196 122.700 119.600 -0.159 0.000 2.249 31 M HA 0.114 4.594 4.480 -0.000 0.000 0.340 31 M C -0.046 176.205 176.300 -0.081 0.000 1.166 31 M CA 0.575 55.812 55.300 -0.104 0.000 1.115 31 M CB 0.333 32.876 32.600 -0.095 0.000 1.606 31 M HN 0.140 nan 8.290 nan 0.000 0.448 32 R N 2.804 123.269 120.500 -0.058 0.000 2.604 32 R HA 0.404 4.744 4.340 -0.000 0.000 0.281 32 R C -1.320 174.960 176.300 -0.033 0.000 1.020 32 R CA -0.738 55.335 56.100 -0.045 0.000 0.899 32 R CB 1.008 31.284 30.300 -0.039 0.000 1.205 32 R HN 0.821 nan 8.270 nan 0.000 0.450 33 D N 1.658 122.041 120.400 -0.029 0.000 2.800 33 D HA -0.161 4.479 4.640 -0.000 0.000 0.232 33 D C 0.855 177.142 176.300 -0.022 0.000 1.137 33 D CA 1.768 55.755 54.000 -0.022 0.000 0.718 33 D CB -1.392 39.398 40.800 -0.017 0.000 1.084 33 D HN 1.171 nan 8.370 nan 0.000 0.432 34 G N 0.102 108.886 108.800 -0.027 0.000 2.233 34 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.270 34 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.270 34 G C 0.423 175.311 174.900 -0.021 0.000 1.011 34 G CA 0.807 45.892 45.100 -0.025 0.000 0.762 34 G HN 0.511 nan 8.290 nan 0.000 0.511 35 K N 0.122 120.508 120.400 -0.023 0.000 2.751 35 K HA 0.190 4.510 4.320 -0.000 0.000 0.252 35 K C 1.598 178.185 176.600 -0.020 0.000 1.277 35 K CA -0.032 56.245 56.287 -0.017 0.000 1.226 35 K CB 0.312 32.802 32.500 -0.015 0.000 1.658 35 K HN 0.359 nan 8.250 nan 0.000 0.303 36 K N 1.136 121.523 120.400 -0.021 0.000 2.442 36 K HA -0.169 4.151 4.320 -0.000 0.000 0.198 36 K C 1.419 178.016 176.600 -0.005 0.000 1.044 36 K CA 0.960 57.233 56.287 -0.024 0.000 0.948 36 K CB 0.083 32.571 32.500 -0.021 0.000 0.762 36 K HN 0.373 nan 8.250 nan 0.000 0.472 37 N N 0.279 118.984 118.700 0.008 0.000 2.124 37 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 37 N C 1.860 177.389 175.510 0.031 0.000 1.045 37 N CA 0.822 53.890 53.050 0.030 0.000 0.846 37 N CB -0.046 38.457 38.487 0.027 0.000 1.020 37 N HN 0.107 nan 8.380 nan 0.000 0.432 38 L N 1.721 122.954 121.223 0.016 0.000 2.129 38 L HA -0.101 4.239 4.340 -0.000 0.000 0.212 38 L C 2.145 179.018 176.870 0.005 0.000 1.087 38 L CA 1.762 56.611 54.840 0.014 0.000 0.757 38 L CB -1.029 41.031 42.059 0.003 0.000 0.896 38 L HN 0.209 nan 8.230 nan 0.000 0.434 39 A N -0.226 122.584 122.820 -0.017 0.000 1.858 39 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 39 A C 2.513 180.068 177.584 -0.049 0.000 1.190 39 A CA 2.046 54.053 52.037 -0.050 0.000 0.617 39 A CB -1.308 17.642 19.000 -0.083 0.000 0.827 39 A HN 0.610 nan 8.150 nan 0.000 0.443 40 A N -0.158 122.640 122.820 -0.036 0.000 1.883 40 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 40 A C 2.222 179.811 177.584 0.009 0.000 1.186 40 A CA 1.740 53.730 52.037 -0.078 0.000 0.624 40 A CB -0.562 18.497 19.000 0.099 0.000 0.822 40 A HN 0.575 nan 8.150 nan 0.000 0.444 41 R N -0.526 120.049 120.500 0.126 0.000 2.148 41 R HA -0.181 4.159 4.340 -0.000 0.000 0.230 41 R C 2.054 178.418 176.300 0.106 0.000 1.120 41 R CA 1.933 58.129 56.100 0.158 0.000 0.902 41 R CB -0.889 29.470 30.300 0.098 0.000 0.839 41 R HN 0.567 nan 8.270 nan 0.000 0.431 42 I N 0.117 120.724 120.570 0.061 0.000 2.181 42 I HA -0.426 3.744 4.170 -0.000 0.000 0.240 42 I C 2.425 178.587 176.117 0.076 0.000 1.006 42 I CA 1.991 63.322 61.300 0.052 0.000 1.284 42 I CB -0.533 37.488 38.000 0.035 0.000 0.990 42 I HN 0.189 nan 8.210 nan 0.000 0.408 43 F N 0.902 120.797 119.950 -0.092 0.000 2.069 43 F HA -0.275 4.252 4.527 -0.000 0.000 0.298 43 F C 2.459 178.220 175.800 -0.065 0.000 1.113 43 F CA 1.614 59.547 58.000 -0.112 0.000 1.214 43 F CB -0.859 37.965 39.000 -0.292 0.000 0.978 43 F HN 0.018 nan 8.300 nan 0.000 0.474 44 Y N 0.205 120.467 120.300 -0.062 0.000 2.224 44 Y HA -0.256 4.294 4.550 -0.000 0.000 0.289 44 Y C 2.510 178.326 175.900 -0.139 0.000 1.146 44 Y CA 0.772 58.787 58.100 -0.142 0.000 1.182 44 Y CB -0.430 38.060 38.460 0.051 0.000 0.983 44 Y HN 0.075 nan 8.280 nan 0.000 0.524 45 D N 0.122 120.567 120.400 0.075 0.000 2.084 45 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 45 D C 2.295 178.571 176.300 -0.039 0.000 0.990 45 D CA 1.416 55.429 54.000 0.023 0.000 0.826 45 D CB -0.488 40.326 40.800 0.023 0.000 0.971 45 D HN 0.331 nan 8.370 nan 0.000 0.453 46 A N 0.592 123.366 122.820 -0.076 0.000 1.948 46 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 46 A C 2.587 180.079 177.584 -0.152 0.000 1.177 46 A CA 1.453 53.430 52.037 -0.100 0.000 0.636 46 A CB -1.014 17.948 19.000 -0.063 0.000 0.815 46 A HN 0.356 nan 8.150 nan 0.000 0.449 47 C N -0.546 118.589 119.300 -0.275 0.000 2.425 47 C HA -0.064 4.396 4.460 -0.000 0.000 0.277 47 C C 2.614 177.567 174.990 -0.061 0.000 1.280 47 C CA 1.268 60.139 59.018 -0.246 0.000 1.744 47 C CB -0.862 26.698 27.740 -0.299 0.000 1.989 47 C HN 0.575 nan 8.230 nan 0.000 0.491 48 K N 0.352 120.734 120.400 -0.029 0.000 2.366 48 K HA 0.100 4.420 4.320 -0.000 0.000 0.198 48 K C 1.552 178.150 176.600 -0.005 0.000 1.044 48 K CA 0.892 57.178 56.287 -0.002 0.000 0.973 48 K CB -0.086 32.415 32.500 0.002 0.000 0.767 48 K HN 0.568 nan 8.250 nan 0.000 0.475 49 I N 0.703 121.263 120.570 -0.018 0.000 2.852 49 I HA -0.111 4.059 4.170 -0.000 0.000 0.264 49 I C 1.868 177.994 176.117 0.014 0.000 1.179 49 I CA 0.702 61.999 61.300 -0.006 0.000 1.480 49 I CB -0.050 37.932 38.000 -0.030 0.000 1.111 49 I HN 0.029 nan 8.210 nan 0.000 0.441 50 I N 0.385 120.958 120.570 0.004 0.000 3.001 50 I HA -0.181 3.989 4.170 -0.000 0.000 0.268 50 I C 2.449 178.583 176.117 0.028 0.000 1.267 50 I CA 0.620 61.934 61.300 0.024 0.000 1.472 50 I CB -0.286 37.719 38.000 0.008 0.000 1.089 50 I HN 0.304 nan 8.210 nan 0.000 0.468 51 Q N 0.794 120.607 119.800 0.022 0.000 2.089 51 Q HA -0.084 4.256 4.340 -0.000 0.000 0.195 51 Q C 1.956 177.970 176.000 0.023 0.000 0.963 51 Q CA 1.285 57.103 55.803 0.025 0.000 0.834 51 Q CB 0.053 28.804 28.738 0.022 0.000 0.906 51 Q HN 0.562 nan 8.270 nan 0.000 0.452 52 E N 0.899 121.112 120.200 0.022 0.000 1.999 52 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 52 E C 1.656 178.273 176.600 0.029 0.000 0.995 52 E CA 0.741 57.155 56.400 0.023 0.000 0.825 52 E CB -0.078 29.635 29.700 0.022 0.000 0.777 52 E HN 0.176 nan 8.360 nan 0.000 0.459 53 K N 0.657 121.081 120.400 0.041 0.000 2.589 53 K HA -0.069 4.251 4.320 -0.000 0.000 0.195 53 K C -0.114 176.509 176.600 0.037 0.000 1.042 53 K CA 0.844 57.159 56.287 0.047 0.000 0.940 53 K CB -0.263 32.286 32.500 0.080 0.000 0.776 53 K HN 0.235 nan 8.250 nan 0.000 0.487 54 T N -4.255 110.318 114.554 0.032 0.000 3.933 54 T HA 0.189 4.539 4.350 -0.000 0.000 0.357 54 T C 0.369 175.085 174.700 0.025 0.000 1.077 54 T CA -0.890 61.226 62.100 0.027 0.000 1.082 54 T CB 1.412 70.297 68.868 0.029 0.000 1.158 54 T HN 0.042 nan 8.240 nan 0.000 0.472 55 G N 2.287 111.100 108.800 0.021 0.000 3.302 55 G HA2 0.254 4.214 3.960 -0.000 0.000 0.220 55 G HA3 0.254 4.214 3.960 -0.000 0.000 0.220 55 G C 0.215 175.129 174.900 0.024 0.000 1.297 55 G CA -0.060 45.053 45.100 0.020 0.000 1.213 55 G HN 0.789 nan 8.290 nan 0.000 0.508 56 Q N 0.092 119.910 119.800 0.029 0.000 2.257 56 Q HA 0.351 4.691 4.340 -0.000 0.000 0.262 56 Q C -0.734 175.296 176.000 0.049 0.000 0.997 56 Q CA -0.765 55.060 55.803 0.036 0.000 0.873 56 Q CB 1.748 30.506 28.738 0.034 0.000 1.312 56 Q HN 0.365 nan 8.270 nan 0.000 0.450 57 E N 3.379 123.616 120.200 0.062 0.000 2.415 57 E HA -0.057 4.293 4.350 -0.000 0.000 0.260 57 E C -1.539 175.126 176.600 0.107 0.000 1.016 57 E CA -1.064 55.393 56.400 0.095 0.000 0.924 57 E CB 0.283 30.048 29.700 0.108 0.000 0.961 57 E HN 0.387 nan 8.360 nan 0.000 0.459 58 P HA -0.253 nan 4.420 nan 0.000 0.214 58 P C 1.470 178.809 177.300 0.066 0.000 1.163 58 P CA 0.962 64.101 63.100 0.066 0.000 0.889 58 P CB 0.174 31.890 31.700 0.027 0.000 0.790 59 L N 0.373 121.647 121.223 0.086 0.000 2.151 59 L HA -0.178 4.162 4.340 -0.000 0.000 0.215 59 L C 2.531 179.486 176.870 0.143 0.000 1.084 59 L CA 2.049 56.920 54.840 0.052 0.000 0.764 59 L CB -1.248 40.952 42.059 0.235 0.000 0.891 59 L HN -0.049 nan 8.230 nan 0.000 0.435 60 K N -1.868 118.602 120.400 0.117 0.000 2.211 60 K HA -0.015 4.305 4.320 -0.000 0.000 0.201 60 K C 1.873 178.503 176.600 0.049 0.000 1.052 60 K CA 0.876 57.210 56.287 0.078 0.000 0.973 60 K CB 0.149 32.687 32.500 0.062 0.000 0.766 60 K HN 0.245 nan 8.250 nan 0.000 0.466 61 V N 1.536 121.486 119.914 0.060 0.000 2.427 61 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 61 V C 2.015 178.122 176.094 0.023 0.000 1.051 61 V CA 1.719 64.040 62.300 0.035 0.000 1.048 61 V CB -0.599 31.250 31.823 0.044 0.000 0.666 61 V HN 0.355 nan 8.190 nan 0.000 0.456 62 F N 1.620 121.527 119.950 -0.073 0.000 2.095 62 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 62 F C 2.308 178.035 175.800 -0.122 0.000 1.104 62 F CA 1.870 59.797 58.000 -0.121 0.000 1.232 62 F CB -0.346 38.595 39.000 -0.099 0.000 0.987 62 F HN 0.035 nan 8.300 nan 0.000 0.475 63 K N -0.405 119.799 120.400 -0.325 0.000 2.097 63 K HA -0.198 4.122 4.320 -0.000 0.000 0.205 63 K C 2.078 178.519 176.600 -0.265 0.000 1.050 63 K CA 1.292 57.350 56.287 -0.380 0.000 0.938 63 K CB -0.379 32.055 32.500 -0.109 0.000 0.718 63 K HN 0.261 nan 8.250 nan 0.000 0.442 64 Q N 1.194 120.901 119.800 -0.155 0.000 2.170 64 Q HA -0.109 4.231 4.340 -0.000 0.000 0.203 64 Q C 1.805 177.727 176.000 -0.131 0.000 0.976 64 Q CA 1.720 57.460 55.803 -0.105 0.000 0.858 64 Q CB -0.223 28.482 28.738 -0.055 0.000 0.907 64 Q HN 0.323 nan 8.270 nan 0.000 0.433 65 A N -0.713 121.996 122.820 -0.186 0.000 1.835 65 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 65 A C 2.242 179.706 177.584 -0.199 0.000 1.199 65 A CA 1.649 53.582 52.037 -0.173 0.000 0.615 65 A CB -1.171 17.709 19.000 -0.200 0.000 0.838 65 A HN 0.235 nan 8.150 nan 0.000 0.444 66 V N 0.612 120.308 119.914 -0.363 0.000 2.277 66 V HA -0.358 3.762 4.120 -0.000 0.000 0.255 66 V C 2.703 178.708 176.094 -0.149 0.000 1.074 66 V CA 2.827 64.948 62.300 -0.298 0.000 1.058 66 V CB -0.879 30.677 31.823 -0.445 0.000 0.656 66 V HN 0.809 nan 8.190 nan 0.000 0.449 67 E N 1.012 121.128 120.200 -0.141 0.000 2.118 67 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 67 E C 1.697 178.275 176.600 -0.038 0.000 0.992 67 E CA 1.814 58.169 56.400 -0.076 0.000 0.804 67 E CB -0.384 29.274 29.700 -0.069 0.000 0.741 67 E HN 0.690 nan 8.360 nan 0.000 0.458 68 N N -0.492 118.185 118.700 -0.038 0.000 2.398 68 N HA -0.008 4.732 4.740 -0.000 0.000 0.188 68 N C 0.495 176.017 175.510 0.021 0.000 1.122 68 N CA 0.585 53.628 53.050 -0.011 0.000 0.866 68 N CB 0.875 39.351 38.487 -0.019 0.000 0.970 68 N HN 0.112 nan 8.380 nan 0.000 0.462 69 V N -0.144 119.798 119.914 0.046 0.000 3.578 69 V HA 0.133 4.253 4.120 -0.000 0.000 0.290 69 V C 0.559 176.795 176.094 0.237 0.000 1.376 69 V CA -0.007 62.381 62.300 0.146 0.000 1.083 69 V CB -0.071 31.855 31.823 0.172 0.000 0.911 69 V HN 0.030 nan 8.190 nan 0.000 0.433 70 K N 3.715 124.190 120.400 0.124 0.000 2.310 70 K HA 0.267 4.587 4.320 -0.000 0.000 0.290 70 K C -2.500 174.186 176.600 0.144 0.000 1.077 70 K CA -1.513 54.839 56.287 0.109 0.000 0.922 70 K CB 0.959 33.475 32.500 0.027 0.000 1.057 70 K HN 0.193 nan 8.250 nan 0.000 0.479 71 P HA 0.076 nan 4.420 nan 0.000 0.281 71 P C -0.596 176.763 177.300 0.097 0.000 1.252 71 P CA -0.305 62.919 63.100 0.207 0.000 0.778 71 P CB 0.925 32.860 31.700 0.392 0.000 0.895 72 R N 2.372 122.909 120.500 0.062 0.000 2.362 72 R HA 0.362 4.702 4.340 -0.000 0.000 0.227 72 R C 0.358 176.672 176.300 0.024 0.000 0.905 72 R CA 0.024 56.143 56.100 0.032 0.000 1.067 72 R CB 0.225 30.538 30.300 0.022 0.000 1.078 72 R HN 0.337 nan 8.270 nan 0.000 0.516 73 M N 2.341 121.961 119.600 0.035 0.000 2.234 73 M HA 0.214 4.694 4.480 -0.000 0.000 0.267 73 M C -1.186 175.132 176.300 0.030 0.000 1.022 73 M CA -0.408 54.905 55.300 0.022 0.000 0.993 73 M CB 2.439 35.052 32.600 0.021 0.000 1.836 73 M HN 0.194 nan 8.290 nan 0.000 0.479 74 E N 2.007 122.213 120.200 0.010 0.000 2.281 74 E HA 0.814 5.164 4.350 -0.000 0.000 0.257 74 E C -1.210 175.381 176.600 -0.015 0.000 0.971 74 E CA -0.991 55.418 56.400 0.016 0.000 0.839 74 E CB 2.208 31.918 29.700 0.016 0.000 1.238 74 E HN 0.331 nan 8.360 nan 0.000 0.412 75 V N 1.732 121.638 119.914 -0.012 0.000 2.289 75 V HA 0.310 4.430 4.120 -0.000 0.000 0.272 75 V C -0.487 175.580 176.094 -0.044 0.000 1.026 75 V CA -0.781 61.507 62.300 -0.019 0.000 0.807 75 V CB 0.275 32.101 31.823 0.004 0.000 1.044 75 V HN 0.539 nan 8.190 nan 0.000 0.443 76 R N 2.394 122.821 120.500 -0.122 0.000 2.234 76 R HA 0.516 4.856 4.340 -0.000 0.000 0.324 76 R C 0.624 176.906 176.300 -0.029 0.000 1.054 76 R CA -0.198 55.801 56.100 -0.168 0.000 0.912 76 R CB 1.269 31.289 30.300 -0.467 0.000 1.030 76 R HN 0.581 nan 8.270 nan 0.000 0.455 77 S N 2.080 117.816 115.700 0.059 0.000 2.614 77 S HA 0.038 4.508 4.470 -0.000 0.000 0.251 77 S C 0.151 174.946 174.600 0.324 0.000 1.388 77 S CA 0.124 58.410 58.200 0.144 0.000 0.973 77 S CB 0.425 63.681 63.200 0.094 0.000 0.926 77 S HN 0.693 nan 8.310 nan 0.000 0.580 78 R N 0.846 121.485 120.500 0.232 0.000 4.264 78 R HA 0.091 4.431 4.340 -0.000 0.000 0.269 78 R C -1.543 174.731 176.300 -0.043 0.000 1.051 78 R CA -0.431 55.769 56.100 0.166 0.000 1.332 78 R CB 0.362 30.841 30.300 0.297 0.000 1.251 78 R HN 0.710 nan 8.270 nan 0.000 0.538 79 R N 2.972 123.401 120.500 -0.118 0.000 2.370 79 R HA 0.298 4.638 4.340 -0.000 0.000 0.309 79 R C -0.596 175.521 176.300 -0.306 0.000 1.059 79 R CA -0.166 55.815 56.100 -0.199 0.000 0.981 79 R CB 1.196 31.405 30.300 -0.151 0.000 0.972 79 R HN 0.202 nan 8.270 nan 0.000 0.437 80 V N 1.534 121.190 119.914 -0.431 0.000 2.569 80 V HA 0.263 4.383 4.120 -0.000 0.000 0.301 80 V C 0.984 176.827 176.094 -0.419 0.000 1.044 80 V CA -0.506 61.500 62.300 -0.491 0.000 0.874 80 V CB 1.772 33.138 31.823 -0.763 0.000 1.002 80 V HN 1.064 nan 8.190 nan 0.000 0.424 81 G N 3.164 111.813 108.800 -0.252 0.000 2.352 81 G HA2 0.047 4.007 3.960 -0.000 0.000 0.295 81 G HA3 0.047 4.007 3.960 -0.000 0.000 0.295 81 G C 0.976 175.783 174.900 -0.154 0.000 0.991 81 G CA 1.467 46.477 45.100 -0.149 0.000 0.796 81 G HN 2.075 nan 8.290 nan 0.000 0.511 82 G N -1.289 107.378 108.800 -0.221 0.000 2.061 82 G HA2 0.483 4.443 3.960 -0.000 0.000 0.059 82 G HA3 0.483 4.443 3.960 -0.000 0.000 0.059 82 G C 0.648 175.398 174.900 -0.250 0.000 1.013 82 G CA 1.092 46.086 45.100 -0.177 0.000 1.185 82 G HN 1.975 nan 8.290 nan 0.000 0.410 83 A N 0.242 122.918 122.820 -0.241 0.000 2.614 83 A HA 0.373 4.693 4.320 -0.000 0.000 0.231 83 A C 0.483 177.861 177.584 -0.344 0.000 1.076 83 A CA 0.941 52.865 52.037 -0.187 0.000 0.767 83 A CB -0.172 18.871 19.000 0.072 0.000 1.012 83 A HN 0.784 nan 8.150 nan 0.000 0.512 84 N N 1.569 120.204 118.700 -0.108 0.000 3.034 84 N HA 0.121 4.861 4.740 -0.000 0.000 0.265 84 N C -1.099 174.465 175.510 0.089 0.000 1.166 84 N CA 0.285 53.301 53.050 -0.057 0.000 1.081 84 N CB -0.015 38.467 38.487 -0.008 0.000 1.378 84 N HN 0.618 nan 8.380 nan 0.000 0.520 85 Y N 1.143 121.440 120.300 -0.005 0.000 2.834 85 Y HA -0.098 4.452 4.550 -0.000 0.000 0.355 85 Y C 1.037 176.898 175.900 -0.065 0.000 1.287 85 Y CA -0.638 57.415 58.100 -0.079 0.000 1.647 85 Y CB 0.214 38.800 38.460 0.210 0.000 1.221 85 Y HN 0.121 nan 8.280 nan 0.000 0.519 86 Q N 3.430 123.219 119.800 -0.019 0.000 2.317 86 Q HA -0.000 4.340 4.340 -0.000 0.000 0.286 86 Q C -0.285 175.748 176.000 0.054 0.000 1.198 86 Q CA 0.227 56.031 55.803 0.001 0.000 0.973 86 Q CB 0.068 28.768 28.738 -0.063 0.000 1.207 86 Q HN 0.413 nan 8.270 nan 0.000 0.416 87 V N 6.869 126.887 119.914 0.173 0.000 2.465 87 V HA 0.324 4.444 4.120 -0.000 0.000 0.279 87 V C -1.758 174.405 176.094 0.116 0.000 1.045 87 V CA -1.445 60.998 62.300 0.237 0.000 0.938 87 V CB 1.492 33.570 31.823 0.425 0.000 0.986 87 V HN 0.617 nan 8.190 nan 0.000 0.467 88 P HA 0.622 nan 4.420 nan 0.000 0.287 88 P C -1.143 176.181 177.300 0.040 0.000 1.270 88 P CA -0.587 62.547 63.100 0.057 0.000 0.844 88 P CB 1.771 33.514 31.700 0.072 0.000 1.068 89 M N -1.740 117.858 119.600 -0.003 0.000 2.724 89 M HA 0.354 4.834 4.480 -0.000 0.000 0.280 89 M C -0.972 175.310 176.300 -0.030 0.000 1.090 89 M CA -0.884 54.406 55.300 -0.016 0.000 0.838 89 M CB 1.416 33.980 32.600 -0.061 0.000 1.729 89 M HN 0.126 nan 8.290 nan 0.000 0.530 90 E N 0.981 121.173 120.200 -0.014 0.000 2.485 90 E HA 0.294 4.644 4.350 -0.000 0.000 0.266 90 E C -0.817 175.762 176.600 -0.035 0.000 1.137 90 E CA -0.130 56.262 56.400 -0.013 0.000 1.010 90 E CB 0.740 30.438 29.700 -0.003 0.000 0.986 90 E HN 0.400 nan 8.360 nan 0.000 0.460 91 V N 1.893 121.792 119.914 -0.026 0.000 2.448 91 V HA 0.116 4.236 4.120 -0.000 0.000 0.295 91 V C 0.135 176.207 176.094 -0.036 0.000 1.025 91 V CA -0.778 61.498 62.300 -0.039 0.000 0.859 91 V CB 1.574 33.381 31.823 -0.028 0.000 0.988 91 V HN 0.807 nan 8.190 nan 0.000 0.431 92 S N 6.812 122.485 115.700 -0.045 0.000 2.563 92 S HA 0.139 4.609 4.470 -0.000 0.000 0.284 92 S C -0.848 173.731 174.600 -0.035 0.000 1.331 92 S CA -0.298 57.881 58.200 -0.035 0.000 1.047 92 S CB 0.810 63.987 63.200 -0.037 0.000 0.859 92 S HN 0.677 nan 8.310 nan 0.000 0.514 93 P HA -0.199 nan 4.420 nan 0.000 0.216 93 P C 1.498 178.776 177.300 -0.036 0.000 1.150 93 P CA 1.232 64.316 63.100 -0.027 0.000 0.837 93 P CB 0.017 31.706 31.700 -0.018 0.000 0.786 94 R N 1.044 121.523 120.500 -0.035 0.000 2.083 94 R HA -0.117 4.223 4.340 -0.000 0.000 0.237 94 R C 2.610 178.874 176.300 -0.059 0.000 1.137 94 R CA 1.895 57.970 56.100 -0.040 0.000 0.951 94 R CB -1.445 28.835 30.300 -0.034 0.000 0.851 94 R HN 0.012 nan 8.270 nan 0.000 0.434 95 R N -0.042 120.417 120.500 -0.069 0.000 2.066 95 R HA -0.156 4.184 4.340 -0.000 0.000 0.232 95 R C 2.288 178.514 176.300 -0.125 0.000 1.131 95 R CA 1.848 57.889 56.100 -0.098 0.000 0.955 95 R CB -0.374 29.868 30.300 -0.097 0.000 0.851 95 R HN 0.437 nan 8.270 nan 0.000 0.432 96 Q N 0.579 120.321 119.800 -0.097 0.000 2.007 96 Q HA -0.383 3.957 4.340 -0.000 0.000 0.214 96 Q C 2.169 178.094 176.000 -0.125 0.000 1.031 96 Q CA 2.930 58.677 55.803 -0.094 0.000 0.886 96 Q CB -0.260 28.448 28.738 -0.050 0.000 0.992 96 Q HN 0.491 nan 8.270 nan 0.000 0.415 97 Q N -0.643 119.101 119.800 -0.093 0.000 2.045 97 Q HA -0.234 4.106 4.340 -0.000 0.000 0.206 97 Q C 2.089 178.016 176.000 -0.121 0.000 0.991 97 Q CA 2.267 58.018 55.803 -0.087 0.000 0.851 97 Q CB -0.223 28.482 28.738 -0.055 0.000 0.911 97 Q HN 0.399 nan 8.270 nan 0.000 0.418 98 S N 0.685 116.305 115.700 -0.133 0.000 2.389 98 S HA -0.218 4.252 4.470 -0.000 0.000 0.231 98 S C 1.859 176.298 174.600 -0.269 0.000 1.052 98 S CA 1.722 59.827 58.200 -0.159 0.000 1.053 98 S CB -0.339 62.772 63.200 -0.148 0.000 0.886 98 S HN 0.334 nan 8.310 nan 0.000 0.456 99 L N 1.052 122.026 121.223 -0.415 0.000 2.049 99 L HA 0.029 4.369 4.340 -0.000 0.000 0.203 99 L C 2.747 179.155 176.870 -0.770 0.000 1.074 99 L CA 1.112 55.441 54.840 -0.853 0.000 0.749 99 L CB -0.882 40.459 42.059 -1.195 0.000 0.907 99 L HN 0.278 nan 8.230 nan 0.000 0.439 100 A N 0.612 123.209 122.820 -0.371 0.000 1.881 100 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 100 A C 2.289 179.897 177.584 0.041 0.000 1.215 100 A CA 2.266 54.284 52.037 -0.031 0.000 0.648 100 A CB -1.152 17.836 19.000 -0.019 0.000 0.832 100 A HN 0.366 nan 8.150 nan 0.000 0.455 101 L N -1.368 119.865 121.223 0.016 0.000 1.989 101 L HA -0.236 4.104 4.340 -0.000 0.000 0.211 101 L C 2.855 179.793 176.870 0.114 0.000 1.071 101 L CA 2.065 57.006 54.840 0.169 0.000 0.749 101 L CB -0.674 41.480 42.059 0.160 0.000 0.890 101 L HN 0.531 nan 8.230 nan 0.000 0.431 102 R N -0.299 120.165 120.500 -0.060 0.000 2.103 102 R HA -0.223 4.117 4.340 -0.000 0.000 0.242 102 R C 2.251 178.600 176.300 0.081 0.000 1.142 102 R CA 1.934 57.991 56.100 -0.072 0.000 0.960 102 R CB -0.256 29.921 30.300 -0.205 0.000 0.858 102 R HN 0.359 nan 8.270 nan 0.000 0.439 103 W N 0.948 122.276 121.300 0.046 0.000 2.374 103 W HA -0.093 4.567 4.660 -0.000 0.000 0.288 103 W C 1.988 178.553 176.519 0.077 0.000 1.218 103 W CA 0.554 57.925 57.345 0.044 0.000 1.245 103 W CB -0.758 28.720 29.460 0.029 0.000 1.126 103 W HN 0.183 nan 8.180 nan 0.000 0.545 104 L N -0.577 120.859 121.223 0.355 0.000 1.973 104 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 104 L C 2.391 179.438 176.870 0.295 0.000 1.073 104 L CA 1.178 56.225 54.840 0.345 0.000 0.746 104 L CB -1.524 40.824 42.059 0.482 0.000 0.891 104 L HN -0.302 nan 8.230 nan 0.000 0.433 105 V N -0.367 119.682 119.914 0.225 0.000 2.380 105 V HA -0.352 3.768 4.120 -0.000 0.000 0.251 105 V C 2.472 178.610 176.094 0.074 0.000 1.063 105 V CA 1.760 64.089 62.300 0.049 0.000 1.055 105 V CB -0.663 31.071 31.823 -0.150 0.000 0.657 105 V HN 0.491 nan 8.190 nan 0.000 0.455 106 Q N -0.245 119.621 119.800 0.110 0.000 1.942 106 Q HA -0.190 4.150 4.340 -0.000 0.000 0.203 106 Q C 2.477 178.538 176.000 0.102 0.000 0.987 106 Q CA 1.880 57.748 55.803 0.108 0.000 0.844 106 Q CB -0.507 28.332 28.738 0.167 0.000 0.911 106 Q HN 0.637 nan 8.270 nan 0.000 0.423 107 A N 0.875 123.771 122.820 0.125 0.000 2.032 107 A HA -0.188 4.132 4.320 -0.000 0.000 0.221 107 A C 2.193 179.832 177.584 0.092 0.000 1.165 107 A CA 1.729 53.820 52.037 0.090 0.000 0.645 107 A CB -0.723 18.328 19.000 0.085 0.000 0.807 107 A HN 0.452 nan 8.150 nan 0.000 0.453 108 A N -0.021 122.870 122.820 0.118 0.000 1.897 108 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 108 A C 1.744 179.378 177.584 0.082 0.000 1.181 108 A CA 1.356 53.464 52.037 0.119 0.000 0.620 108 A CB -0.430 18.667 19.000 0.162 0.000 0.821 108 A HN 0.523 nan 8.150 nan 0.000 0.443 109 N N -0.225 118.514 118.700 0.064 0.000 2.515 109 N HA -0.022 4.718 4.740 -0.000 0.000 0.191 109 N C 0.914 176.447 175.510 0.039 0.000 1.182 109 N CA 0.368 53.444 53.050 0.042 0.000 0.879 109 N CB 0.229 38.732 38.487 0.026 0.000 0.984 109 N HN 0.421 nan 8.380 nan 0.000 0.453 110 Q N 0.029 119.856 119.800 0.046 0.000 2.352 110 Q HA 0.178 4.518 4.340 -0.000 0.000 0.212 110 Q C 0.513 176.536 176.000 0.038 0.000 0.888 110 Q CA 0.005 55.829 55.803 0.036 0.000 0.934 110 Q CB 0.706 29.463 28.738 0.032 0.000 1.093 110 Q HN 0.293 nan 8.270 nan 0.000 0.523 111 R N 1.242 121.772 120.500 0.050 0.000 2.801 111 R HA 0.013 4.353 4.340 -0.000 0.000 0.273 111 R C -1.244 175.085 176.300 0.049 0.000 1.080 111 R CA -0.710 55.425 56.100 0.057 0.000 1.197 111 R CB 0.173 30.524 30.300 0.084 0.000 1.109 111 R HN -0.003 nan 8.270 nan 0.000 0.535 112 P HA -0.024 nan 4.420 nan 0.000 0.226 112 P C -0.782 176.546 177.300 0.046 0.000 1.160 112 P CA 0.471 63.597 63.100 0.043 0.000 0.837 112 P CB 0.182 31.905 31.700 0.038 0.000 0.860 113 E N 1.858 122.097 120.200 0.066 0.000 2.652 113 E HA -0.114 4.236 4.350 -0.000 0.000 0.255 113 E C 0.821 177.439 176.600 0.031 0.000 0.952 113 E CA 0.310 56.744 56.400 0.057 0.000 0.947 113 E CB 0.503 30.245 29.700 0.070 0.000 0.912 113 E HN 0.252 nan 8.360 nan 0.000 0.489 114 R N 2.468 122.982 120.500 0.024 0.000 2.103 114 R HA -0.140 4.200 4.340 -0.000 0.000 0.242 114 R C 0.708 177.014 176.300 0.009 0.000 1.142 114 R CA 1.261 57.370 56.100 0.015 0.000 0.960 114 R CB -0.267 30.041 30.300 0.013 0.000 0.858 114 R HN 0.392 nan 8.270 nan 0.000 0.439 115 R N 0.643 121.144 120.500 0.001 0.000 2.267 115 R HA 0.163 4.503 4.340 -0.000 0.000 0.319 115 R C 1.042 177.336 176.300 -0.011 0.000 1.067 115 R CA -0.049 56.047 56.100 -0.007 0.000 0.936 115 R CB 1.073 31.364 30.300 -0.015 0.000 1.006 115 R HN 0.187 nan 8.270 nan 0.000 0.452 116 A N 3.668 126.486 122.820 -0.003 0.000 1.917 116 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 116 A C 2.207 179.792 177.584 0.002 0.000 1.182 116 A CA 2.089 54.128 52.037 0.003 0.000 0.633 116 A CB -0.625 18.378 19.000 0.004 0.000 0.819 116 A HN 0.857 nan 8.150 nan 0.000 0.448 117 A N -0.541 122.275 122.820 -0.006 0.000 1.917 117 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 117 A C 2.258 179.814 177.584 -0.048 0.000 1.182 117 A CA 2.062 54.093 52.037 -0.009 0.000 0.633 117 A CB -1.071 17.922 19.000 -0.013 0.000 0.819 117 A HN 0.467 nan 8.150 nan 0.000 0.448 118 V N 0.093 119.948 119.914 -0.097 0.000 2.233 118 V HA -0.322 3.798 4.120 -0.000 0.000 0.247 118 V C 2.567 178.525 176.094 -0.226 0.000 1.050 118 V CA 2.302 64.457 62.300 -0.242 0.000 1.010 118 V CB -0.989 30.674 31.823 -0.267 0.000 0.637 118 V HN 0.552 nan 8.190 nan 0.000 0.444 119 R N -0.325 120.127 120.500 -0.080 0.000 2.140 119 R HA -0.204 4.136 4.340 -0.000 0.000 0.250 119 R C 2.248 178.600 176.300 0.087 0.000 1.150 119 R CA 1.857 57.973 56.100 0.027 0.000 0.966 119 R CB -0.577 29.754 30.300 0.051 0.000 0.869 119 R HN 0.389 nan 8.270 nan 0.000 0.445 120 I N 0.631 121.263 120.570 0.102 0.000 2.179 120 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 120 I C 2.623 178.848 176.117 0.180 0.000 1.088 120 I CA 1.501 62.934 61.300 0.221 0.000 1.357 120 I CB -1.397 36.778 38.000 0.292 0.000 1.051 120 I HN 0.191 nan 8.210 nan 0.000 0.409 121 A N 0.250 123.113 122.820 0.072 0.000 1.851 121 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 121 A C 2.229 179.893 177.584 0.134 0.000 1.195 121 A CA 1.880 53.943 52.037 0.044 0.000 0.622 121 A CB -1.341 17.628 19.000 -0.053 0.000 0.831 121 A HN 0.509 nan 8.150 nan 0.000 0.444 122 H N -1.617 117.486 119.070 0.055 0.000 2.290 122 H HA -0.163 4.393 4.556 -0.000 0.000 0.298 122 H C 2.325 177.685 175.328 0.052 0.000 1.087 122 H CA 1.346 57.421 56.048 0.045 0.000 1.291 122 H CB 0.039 29.824 29.762 0.039 0.000 1.369 122 H HN 0.561 nan 8.280 nan 0.000 0.492 123 E N 1.252 121.579 120.200 0.212 0.000 2.097 123 E HA -0.173 4.177 4.350 -0.000 0.000 0.196 123 E C 2.211 178.886 176.600 0.124 0.000 1.000 123 E CA 0.968 57.460 56.400 0.153 0.000 0.804 123 E CB -0.394 29.409 29.700 0.170 0.000 0.740 123 E HN 0.397 nan 8.360 nan 0.000 0.454 124 L N -0.546 120.756 121.223 0.132 0.000 1.989 124 L HA -0.237 4.103 4.340 -0.000 0.000 0.211 124 L C 2.677 179.577 176.870 0.050 0.000 1.071 124 L CA 1.741 56.629 54.840 0.079 0.000 0.749 124 L CB -0.397 41.718 42.059 0.094 0.000 0.890 124 L HN 0.294 nan 8.230 nan 0.000 0.431 125 M N -0.793 118.849 119.600 0.070 0.000 2.086 125 M HA -0.238 4.242 4.480 -0.000 0.000 0.261 125 M C 1.805 178.122 176.300 0.028 0.000 1.067 125 M CA 1.767 57.095 55.300 0.048 0.000 1.116 125 M CB -0.649 31.990 32.600 0.065 0.000 1.348 125 M HN 0.155 nan 8.290 nan 0.000 0.407 126 D N 0.770 121.192 120.400 0.036 0.000 2.133 126 D HA -0.142 4.498 4.640 -0.000 0.000 0.195 126 D C 1.984 178.290 176.300 0.011 0.000 0.997 126 D CA 1.768 55.778 54.000 0.017 0.000 0.840 126 D CB -0.161 40.654 40.800 0.026 0.000 0.947 126 D HN 0.361 nan 8.370 nan 0.000 0.452 127 A N 0.663 123.494 122.820 0.018 0.000 1.883 127 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 127 A C 2.289 179.864 177.584 -0.015 0.000 1.186 127 A CA 2.372 54.410 52.037 0.002 0.000 0.624 127 A CB -0.977 18.022 19.000 -0.002 0.000 0.822 127 A HN 0.252 nan 8.150 nan 0.000 0.444 128 A N -0.553 122.257 122.820 -0.017 0.000 1.902 128 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 128 A C 1.971 179.546 177.584 -0.014 0.000 1.181 128 A CA 1.673 53.697 52.037 -0.022 0.000 0.623 128 A CB -0.458 18.533 19.000 -0.015 0.000 0.818 128 A HN 0.510 nan 8.150 nan 0.000 0.443 129 E N -1.485 118.710 120.200 -0.009 0.000 2.051 129 E HA -0.046 4.304 4.350 -0.000 0.000 0.192 129 E C 1.446 178.039 176.600 -0.012 0.000 0.991 129 E CA 1.406 57.800 56.400 -0.010 0.000 0.799 129 E CB -0.318 29.376 29.700 -0.010 0.000 0.748 129 E HN 0.878 nan 8.360 nan 0.000 0.449 130 G N 1.154 109.946 108.800 -0.013 0.000 2.173 130 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.142 130 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.142 130 G C 0.101 174.990 174.900 -0.017 0.000 1.019 130 G CA 0.189 45.280 45.100 -0.015 0.000 0.699 130 G HN 0.288 nan 8.290 nan 0.000 0.495 131 K N -0.368 120.023 120.400 -0.014 0.000 2.349 131 K HA 0.874 5.194 4.320 -0.000 0.000 0.243 131 K C 0.374 176.968 176.600 -0.009 0.000 1.058 131 K CA -0.751 55.527 56.287 -0.016 0.000 0.871 131 K CB 2.138 34.628 32.500 -0.017 0.000 1.337 131 K HN 1.696 nan 8.250 nan 0.000 0.469 132 G N -1.055 107.739 108.800 -0.010 0.000 2.788 132 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.686 132 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.686 132 G C 0.581 175.474 174.900 -0.011 0.000 1.147 132 G CA -0.387 44.714 45.100 0.002 0.000 0.755 132 G HN 0.868 nan 8.290 nan 0.000 0.634 133 G N 0.594 109.390 108.800 -0.008 0.000 2.507 133 G HA2 0.128 4.088 3.960 -0.000 0.000 0.221 133 G HA3 0.128 4.088 3.960 -0.000 0.000 0.221 133 G C 2.092 176.955 174.900 -0.061 0.000 1.119 133 G CA 2.864 47.944 45.100 -0.034 0.000 0.751 133 G HN 2.104 nan 8.290 nan 0.000 0.574 134 A N 0.167 122.983 122.820 -0.007 0.000 1.865 134 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 134 A C 2.623 180.170 177.584 -0.062 0.000 1.191 134 A CA 2.125 54.173 52.037 0.019 0.000 0.623 134 A CB -0.734 18.332 19.000 0.109 0.000 0.826 134 A HN 0.349 nan 8.150 nan 0.000 0.444 135 V N 0.822 120.712 119.914 -0.041 0.000 2.427 135 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 135 V C 2.542 178.561 176.094 -0.124 0.000 1.051 135 V CA 2.127 64.390 62.300 -0.061 0.000 1.048 135 V CB -0.766 31.038 31.823 -0.033 0.000 0.666 135 V HN 0.622 nan 8.190 nan 0.000 0.456 136 K N 1.115 121.440 120.400 -0.126 0.000 2.020 136 K HA -0.259 4.061 4.320 -0.000 0.000 0.212 136 K C 2.179 178.639 176.600 -0.233 0.000 1.050 136 K CA 1.999 58.201 56.287 -0.142 0.000 0.929 136 K CB -0.254 32.178 32.500 -0.113 0.000 0.714 136 K HN 0.482 nan 8.250 nan 0.000 0.443 137 K N 0.882 121.066 120.400 -0.360 0.000 2.001 137 K HA -0.189 4.131 4.320 -0.000 0.000 0.214 137 K C 2.232 178.415 176.600 -0.696 0.000 1.050 137 K CA 1.437 57.359 56.287 -0.607 0.000 0.934 137 K CB -0.361 31.523 32.500 -1.027 0.000 0.718 137 K HN 0.094 nan 8.250 nan 0.000 0.443 138 K N 1.958 121.922 120.400 -0.727 0.000 2.173 138 K HA -0.237 4.083 4.320 -0.000 0.000 0.207 138 K C 1.547 178.031 176.600 -0.194 0.000 1.046 138 K CA 1.835 57.874 56.287 -0.414 0.000 0.929 138 K CB -0.028 32.426 32.500 -0.077 0.000 0.720 138 K HN 0.337 nan 8.250 nan 0.000 0.453 139 E N -0.262 119.831 120.200 -0.177 0.000 2.170 139 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 139 E C 1.539 178.078 176.600 -0.103 0.000 0.981 139 E CA 0.946 57.284 56.400 -0.104 0.000 0.830 139 E CB -0.015 29.636 29.700 -0.083 0.000 0.775 139 E HN 0.390 nan 8.360 nan 0.000 0.470 140 D N 0.412 120.724 120.400 -0.146 0.000 2.219 140 D HA -0.108 4.532 4.640 -0.000 0.000 0.205 140 D C 1.842 178.086 176.300 -0.093 0.000 0.970 140 D CA 0.508 54.438 54.000 -0.115 0.000 0.851 140 D CB 0.177 40.894 40.800 -0.138 0.000 0.943 140 D HN -0.051 nan 8.370 nan 0.000 0.488 141 V N 0.863 120.707 119.914 -0.116 0.000 2.244 141 V HA -0.220 3.900 4.120 -0.000 0.000 0.244 141 V C 2.135 178.224 176.094 -0.008 0.000 1.042 141 V CA 1.656 63.931 62.300 -0.042 0.000 1.006 141 V CB -0.438 31.388 31.823 0.005 0.000 0.641 141 V HN 0.201 nan 8.190 nan 0.000 0.446 142 E N -0.232 119.963 120.200 -0.008 0.000 2.160 142 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 142 E C 2.423 179.021 176.600 -0.003 0.000 0.991 142 E CA 1.111 57.513 56.400 0.004 0.000 0.810 142 E CB -0.190 29.512 29.700 0.004 0.000 0.742 142 E HN 0.513 nan 8.360 nan 0.000 0.466 143 R N 0.076 120.565 120.500 -0.017 0.000 2.073 143 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 143 R C 2.462 178.758 176.300 -0.006 0.000 1.134 143 R CA 1.191 57.282 56.100 -0.015 0.000 0.952 143 R CB -0.213 30.071 30.300 -0.027 0.000 0.850 143 R HN 0.169 nan 8.270 nan 0.000 0.433 144 M N 0.852 120.447 119.600 -0.009 0.000 2.110 144 M HA -0.139 4.341 4.480 -0.000 0.000 0.257 144 M C 1.433 177.740 176.300 0.010 0.000 1.071 144 M CA 1.512 56.811 55.300 -0.002 0.000 1.096 144 M CB -1.025 31.574 32.600 -0.002 0.000 1.300 144 M HN 0.146 nan 8.290 nan 0.000 0.411 145 A N -0.612 122.217 122.820 0.015 0.000 2.292 145 A HA 0.134 4.454 4.320 -0.000 0.000 0.265 145 A C 1.192 178.791 177.584 0.026 0.000 1.133 145 A CA -0.041 52.011 52.037 0.026 0.000 0.807 145 A CB 0.105 19.119 19.000 0.024 0.000 1.102 145 A HN 0.579 nan 8.150 nan 0.000 0.502 146 E N -3.011 117.208 120.200 0.033 0.000 3.562 146 E HA -0.302 4.048 4.350 -0.000 0.000 0.298 146 E C 0.693 177.309 176.600 0.026 0.000 0.830 146 E CA 1.572 57.987 56.400 0.026 0.000 1.013 146 E CB -1.482 28.228 29.700 0.016 0.000 1.510 146 E HN 1.185 nan 8.360 nan 0.000 0.463 147 A N -0.798 122.042 122.820 0.033 0.000 2.600 147 A HA 0.252 4.572 4.320 -0.000 0.000 0.252 147 A C 1.010 178.630 177.584 0.061 0.000 1.200 147 A CA -0.056 52.002 52.037 0.034 0.000 0.981 147 A CB 0.499 19.511 19.000 0.020 0.000 1.207 147 A HN 0.095 nan 8.150 nan 0.000 0.577 148 N N -0.504 118.245 118.700 0.082 0.000 2.143 148 N HA 0.099 4.839 4.740 -0.000 0.000 0.229 148 N C 1.018 176.649 175.510 0.200 0.000 1.294 148 N CA -0.202 52.939 53.050 0.151 0.000 0.883 148 N CB 0.280 38.812 38.487 0.076 0.000 1.148 148 N HN 0.291 nan 8.380 nan 0.000 0.511 149 R N 0.997 121.564 120.500 0.113 0.000 2.316 149 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 149 R C 1.591 177.929 176.300 0.063 0.000 1.137 149 R CA 0.879 57.029 56.100 0.083 0.000 1.012 149 R CB 0.080 30.405 30.300 0.041 0.000 0.859 149 R HN 0.180 nan 8.270 nan 0.000 0.474 150 A N 0.004 122.862 122.820 0.063 0.000 1.898 150 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 150 A C 0.754 178.235 177.584 -0.172 0.000 1.181 150 A CA 0.959 52.919 52.037 -0.128 0.000 0.620 150 A CB -0.310 18.529 19.000 -0.268 0.000 0.819 150 A HN 0.336 nan 8.150 nan 0.000 0.442 151 Y N -0.376 119.902 120.300 -0.036 0.000 2.955 151 Y HA 0.520 5.070 4.550 -0.000 0.000 0.386 151 Y C 1.493 177.391 175.900 -0.005 0.000 1.069 151 Y CA -0.197 57.865 58.100 -0.063 0.000 1.764 151 Y CB -0.602 37.903 38.460 0.074 0.000 1.646 151 Y HN 0.284 nan 8.280 nan 0.000 0.486 152 A N -0.638 122.277 122.820 0.159 0.000 2.252 152 A HA -0.018 4.302 4.320 -0.000 0.000 0.213 152 A C 1.756 179.416 177.584 0.127 0.000 1.188 152 A CA 0.134 52.259 52.037 0.146 0.000 0.863 152 A CB -0.537 18.530 19.000 0.111 0.000 0.893 152 A HN 0.650 nan 8.150 nan 0.000 0.495 153 H N -1.694 117.301 119.070 -0.125 0.000 2.563 153 H HA -0.010 4.546 4.556 -0.000 0.000 0.272 153 H C 0.031 175.410 175.328 0.085 0.000 1.005 153 H CA 0.363 56.368 56.048 -0.071 0.000 1.171 153 H CB -0.818 28.852 29.762 -0.153 0.000 1.351 153 H HN 0.669 nan 8.280 nan 0.000 0.602 154 Y N 1.228 121.430 120.300 -0.163 0.000 2.801 154 Y HA 0.227 4.777 4.550 -0.000 0.000 0.340 154 Y C 1.359 177.321 175.900 0.102 0.000 1.088 154 Y CA -1.079 56.959 58.100 -0.104 0.000 1.444 154 Y CB 0.275 38.708 38.460 -0.045 0.000 1.251 154 Y HN -0.054 nan 8.280 nan 0.000 0.522 155 R N 0.535 121.175 120.500 0.234 0.000 2.270 155 R HA -0.331 4.009 4.340 -0.000 0.000 0.260 155 R C 0.603 177.114 176.300 0.352 0.000 1.127 155 R CA 2.134 58.373 56.100 0.232 0.000 0.969 155 R CB -0.529 29.869 30.300 0.164 0.000 0.918 155 R HN 0.689 nan 8.270 nan 0.000 0.455 156 W N 0.000 121.342 121.300 0.071 0.000 2.388 156 W HA 0.000 4.660 4.660 0.000 0.000 0.303 156 W CA 0.000 57.374 57.345 0.048 0.000 1.226 156 W CB 0.000 29.491 29.460 0.051 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535