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 3izr_1_h DATA FIRST_RESID 1 DATA SEQUENCE MAVPLLTKKI VKKRVKQFKR PHSDRYIGLK TSWRRPKGID SRVRRKFKGC DATA SEQUENCE TLMPNIGYGS DKKTRHYLPN KFKKFVVHNV SELELLMMHN RTYCAEIAHN DATA SEQUENCE VSTRKRKEIV ERAAQLDIVV TNKLARLRSQ EDE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.257 176.300 -0.072 0.000 1.140 1 M CA 0.000 55.269 55.300 -0.051 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.046 0.000 1.302 2 A N 0.492 123.253 122.820 -0.099 0.000 1.902 2 A HA -0.027 4.293 4.320 0.000 0.000 0.217 2 A C 1.910 179.403 177.584 -0.151 0.000 1.181 2 A CA 2.217 54.164 52.037 -0.149 0.000 0.623 2 A CB -0.851 18.023 19.000 -0.209 0.000 0.818 2 A HN 0.323 nan 8.150 nan 0.000 0.443 3 V N 0.453 120.291 119.914 -0.126 0.000 2.343 3 V HA -0.160 3.960 4.120 0.000 0.000 0.247 3 V C -0.188 175.853 176.094 -0.089 0.000 1.051 3 V CA 2.461 64.693 62.300 -0.114 0.000 1.036 3 V CB -1.509 30.259 31.823 -0.091 0.000 0.654 3 V HN 0.384 nan 8.190 nan 0.000 0.451 4 P HA -0.072 nan 4.420 nan 0.000 0.217 4 P C 1.956 179.223 177.300 -0.055 0.000 1.151 4 P CA 1.284 64.351 63.100 -0.055 0.000 0.828 4 P CB -0.026 31.647 31.700 -0.044 0.000 0.788 5 L N -1.547 119.638 121.223 -0.064 0.000 2.093 5 L HA -0.133 4.207 4.340 0.000 0.000 0.208 5 L C 2.355 179.189 176.870 -0.060 0.000 1.085 5 L CA 0.938 55.745 54.840 -0.055 0.000 0.755 5 L CB -1.017 41.012 42.059 -0.050 0.000 0.904 5 L HN 0.010 nan 8.230 nan 0.000 0.435 6 L N -0.111 121.056 121.223 -0.093 0.000 2.046 6 L HA -0.182 4.158 4.340 0.000 0.000 0.208 6 L C 2.448 179.286 176.870 -0.054 0.000 1.077 6 L CA 2.089 56.877 54.840 -0.087 0.000 0.747 6 L CB -0.769 41.208 42.059 -0.136 0.000 0.896 6 L HN 0.139 nan 8.230 nan 0.000 0.432 7 T N -0.676 113.845 114.554 -0.055 0.000 2.833 7 T HA -0.224 4.126 4.350 0.000 0.000 0.269 7 T C 1.865 176.547 174.700 -0.029 0.000 1.054 7 T CA 1.628 63.705 62.100 -0.039 0.000 1.135 7 T CB -0.216 68.629 68.868 -0.039 0.000 0.869 7 T HN 0.363 nan 8.240 nan 0.000 0.466 8 K N 1.207 121.590 120.400 -0.029 0.000 2.057 8 K HA -0.092 4.228 4.320 0.000 0.000 0.207 8 K C 2.381 178.973 176.600 -0.014 0.000 1.049 8 K CA 1.240 57.514 56.287 -0.022 0.000 0.931 8 K CB -0.054 32.432 32.500 -0.022 0.000 0.714 8 K HN 0.184 nan 8.250 nan 0.000 0.440 9 K N 0.741 121.137 120.400 -0.008 0.000 2.025 9 K HA -0.098 4.222 4.320 0.000 0.000 0.207 9 K C 2.186 178.787 176.600 0.000 0.000 1.049 9 K CA 1.342 57.631 56.287 0.002 0.000 0.933 9 K CB -0.112 32.397 32.500 0.016 0.000 0.714 9 K HN 0.222 nan 8.250 nan 0.000 0.438 10 I N 0.691 121.258 120.570 -0.004 0.000 2.233 10 I HA -0.219 3.951 4.170 0.000 0.000 0.243 10 I C 1.776 177.887 176.117 -0.010 0.000 1.093 10 I CA 1.037 62.335 61.300 -0.003 0.000 1.380 10 I CB 0.150 38.148 38.000 -0.004 0.000 1.067 10 I HN 0.002 nan 8.210 nan 0.000 0.413 11 V N 0.859 120.764 119.914 -0.015 0.000 2.548 11 V HA -0.185 3.935 4.120 0.000 0.000 0.249 11 V C 2.384 178.467 176.094 -0.018 0.000 1.055 11 V CA 1.390 63.680 62.300 -0.016 0.000 1.065 11 V CB -0.710 31.102 31.823 -0.018 0.000 0.681 11 V HN 0.302 nan 8.190 nan 0.000 0.462 12 K N 0.177 120.566 120.400 -0.019 0.000 2.057 12 K HA -0.074 4.246 4.320 0.000 0.000 0.206 12 K C 1.032 177.618 176.600 -0.023 0.000 1.050 12 K CA 1.513 57.786 56.287 -0.022 0.000 0.935 12 K CB 0.014 32.500 32.500 -0.023 0.000 0.715 12 K HN 0.647 nan 8.250 nan 0.000 0.439 13 K N -2.556 117.835 120.400 -0.015 0.000 8.060 13 K HA -0.132 4.188 4.320 0.000 0.000 0.188 13 K C -0.742 175.864 176.600 0.010 0.000 1.600 13 K CA 0.485 56.764 56.287 -0.013 0.000 0.927 13 K CB -1.046 31.437 32.500 -0.028 0.000 0.362 13 K HN -0.029 nan 8.250 nan 0.000 0.419 14 R N 1.798 122.316 120.500 0.030 0.000 2.288 14 R HA 0.264 4.604 4.340 0.000 0.000 0.330 14 R C -0.504 175.753 176.300 -0.071 0.000 1.069 14 R CA -0.206 55.896 56.100 0.004 0.000 0.941 14 R CB 0.599 30.958 30.300 0.097 0.000 0.998 14 R HN 0.158 nan 8.270 nan 0.000 0.452 15 V N 5.135 124.978 119.914 -0.118 0.000 2.055 15 V HA -0.033 4.087 4.120 0.000 0.000 0.248 15 V C 1.332 177.287 176.094 -0.232 0.000 1.476 15 V CA 0.385 62.572 62.300 -0.187 0.000 1.417 15 V CB 0.085 31.841 31.823 -0.110 0.000 1.465 15 V HN 0.642 nan 8.190 nan 0.000 0.502 16 K N 2.554 122.720 120.400 -0.390 0.000 2.021 16 K HA 0.022 4.342 4.320 0.000 0.000 0.205 16 K C 0.361 176.731 176.600 -0.384 0.000 1.047 16 K CA 1.185 57.277 56.287 -0.325 0.000 0.943 16 K CB 0.007 32.312 32.500 -0.325 0.000 0.725 16 K HN 0.646 nan 8.250 nan 0.000 0.439 17 Q N -0.863 118.492 119.800 -0.742 0.000 2.058 17 Q HA -0.110 4.230 4.340 0.000 0.000 0.261 17 Q C -1.452 174.191 176.000 -0.594 0.000 0.798 17 Q CA 0.472 55.911 55.803 -0.607 0.000 0.445 17 Q CB -1.499 27.098 28.738 -0.235 0.000 0.519 17 Q HN 0.270 nan 8.270 nan 0.000 0.320 18 F N 2.645 122.564 119.950 -0.052 0.000 2.377 18 F HA 0.345 4.872 4.527 0.000 0.000 0.360 18 F C 0.825 176.699 175.800 0.123 0.000 1.147 18 F CA -0.358 57.553 58.000 -0.148 0.000 1.170 18 F CB 0.588 39.298 39.000 -0.484 0.000 1.339 18 F HN 0.199 nan 8.300 nan 0.000 0.552 19 K N 2.919 123.533 120.400 0.357 0.000 2.095 19 K HA 0.433 4.753 4.320 0.000 0.000 0.252 19 K C 0.165 177.129 176.600 0.607 0.000 0.977 19 K CA -0.907 55.617 56.287 0.395 0.000 0.900 19 K CB 1.162 33.791 32.500 0.216 0.000 1.060 19 K HN 0.550 nan 8.250 nan 0.000 0.449 20 R N 2.420 123.129 120.500 0.347 0.000 2.643 20 R HA 0.151 4.491 4.340 0.000 0.000 0.270 20 R C -2.248 174.103 176.300 0.084 0.000 1.061 20 R CA -1.257 54.873 56.100 0.050 0.000 1.107 20 R CB 0.444 30.701 30.300 -0.071 0.000 0.999 20 R HN 0.405 nan 8.270 nan 0.000 0.460 21 P HA 0.019 nan 4.420 nan 0.000 0.271 21 P C -1.109 176.257 177.300 0.109 0.000 1.216 21 P CA 0.497 63.613 63.100 0.027 0.000 0.776 21 P CB 0.314 31.964 31.700 -0.083 0.000 0.881 22 H N -0.624 118.444 119.070 -0.005 0.000 2.822 22 H HA -0.230 4.325 4.556 -0.000 0.000 0.295 22 H C 0.726 176.047 175.328 -0.012 0.000 1.151 22 H CA 0.322 56.351 56.048 -0.033 0.000 1.151 22 H CB -1.987 27.716 29.762 -0.098 0.000 1.343 22 H HN 0.310 nan 8.280 nan 0.000 0.382 23 S N 0.604 116.394 115.700 0.151 0.000 2.382 23 S HA -0.192 4.278 4.470 0.000 0.000 0.228 23 S C 2.012 176.662 174.600 0.083 0.000 1.027 23 S CA 1.519 59.786 58.200 0.111 0.000 0.991 23 S CB -0.106 63.157 63.200 0.105 0.000 0.823 23 S HN 0.769 nan 8.310 nan 0.000 0.469 24 D N 0.418 120.862 120.400 0.073 0.000 2.178 24 D HA -0.129 4.511 4.640 0.000 0.000 0.201 24 D C 1.848 178.171 176.300 0.038 0.000 0.980 24 D CA 0.916 54.949 54.000 0.054 0.000 0.842 24 D CB -0.500 40.329 40.800 0.050 0.000 0.948 24 D HN 0.257 nan 8.370 nan 0.000 0.472 25 R N -1.374 119.121 120.500 -0.009 0.000 2.297 25 R HA 0.164 4.504 4.340 0.000 0.000 0.197 25 R C -0.520 175.814 176.300 0.056 0.000 0.943 25 R CA 0.136 56.213 56.100 -0.038 0.000 1.038 25 R CB -0.052 30.188 30.300 -0.101 0.000 0.957 25 R HN 0.150 nan 8.270 nan 0.000 0.484 26 Y N -0.649 119.571 120.300 -0.133 0.000 2.376 26 Y HA 0.223 4.773 4.550 -0.000 0.000 0.340 26 Y C 1.081 176.948 175.900 -0.056 0.000 0.965 26 Y CA -1.953 56.088 58.100 -0.099 0.000 1.078 26 Y CB 1.186 39.567 38.460 -0.131 0.000 1.193 26 Y HN -0.258 nan 8.280 nan 0.000 0.452 27 I N 1.385 121.987 120.570 0.054 0.000 2.226 27 I HA -0.154 4.016 4.170 0.000 0.000 0.245 27 I C 2.194 178.315 176.117 0.007 0.000 1.100 27 I CA 1.695 63.009 61.300 0.024 0.000 1.374 27 I CB -1.496 36.507 38.000 0.005 0.000 1.057 27 I HN 0.861 nan 8.210 nan 0.000 0.413 28 G N 1.190 109.970 108.800 -0.034 0.000 2.422 28 G HA2 -0.173 3.787 3.960 0.000 0.000 0.218 28 G HA3 -0.173 3.787 3.960 0.000 0.000 0.218 28 G C 1.120 176.009 174.900 -0.017 0.000 1.146 28 G CA -0.143 44.928 45.100 -0.048 0.000 0.769 28 G HN 0.291 nan 8.290 nan 0.000 0.547 29 L N 1.007 122.241 121.223 0.017 0.000 2.534 29 L HA 0.271 4.611 4.340 0.000 0.000 0.271 29 L C 0.340 177.248 176.870 0.063 0.000 1.178 29 L CA -0.491 54.394 54.840 0.074 0.000 0.907 29 L CB 0.680 42.865 42.059 0.211 0.000 1.164 29 L HN 0.025 nan 8.230 nan 0.000 0.482 30 K N 2.660 123.087 120.400 0.046 0.000 2.098 30 K HA 0.120 4.440 4.320 0.000 0.000 0.257 30 K C 0.827 177.462 176.600 0.059 0.000 0.999 30 K CA 0.054 56.366 56.287 0.042 0.000 0.924 30 K CB 1.686 34.204 32.500 0.030 0.000 1.028 30 K HN 0.596 nan 8.250 nan 0.000 0.466 31 T N 0.651 115.246 114.554 0.068 0.000 2.821 31 T HA -0.065 4.285 4.350 0.000 0.000 0.267 31 T C 0.531 175.307 174.700 0.126 0.000 1.046 31 T CA 1.195 63.352 62.100 0.094 0.000 1.139 31 T CB -0.211 68.707 68.868 0.084 0.000 0.871 31 T HN 0.591 nan 8.240 nan 0.000 0.454 32 S N 1.294 117.057 115.700 0.105 0.000 2.558 32 S HA 0.005 4.475 4.470 0.000 0.000 0.293 32 S C -0.253 174.445 174.600 0.164 0.000 1.292 32 S CA -0.636 57.645 58.200 0.135 0.000 1.063 32 S CB -0.138 63.115 63.200 0.089 0.000 0.831 32 S HN 0.511 nan 8.310 nan 0.000 0.499 33 W N 6.330 127.667 121.300 0.061 0.000 2.216 33 W HA 0.336 4.996 4.660 0.000 0.000 0.326 33 W C -0.327 176.210 176.519 0.031 0.000 1.319 33 W CA -0.557 56.824 57.345 0.060 0.000 1.213 33 W CB 0.381 29.889 29.460 0.079 0.000 1.171 33 W HN 0.699 nan 8.180 nan 0.000 0.557 34 R N 4.218 124.137 120.500 -0.968 0.000 2.744 34 R HA 0.281 4.621 4.340 0.000 0.000 0.279 34 R C -0.032 175.575 176.300 -1.154 0.000 0.977 34 R CA -1.207 54.450 56.100 -0.737 0.000 0.906 34 R CB 2.196 32.269 30.300 -0.378 0.000 1.197 34 R HN 0.370 nan 8.270 nan 0.000 0.463 35 R N 3.801 124.002 120.500 -0.499 0.000 2.401 35 R HA 0.115 4.455 4.340 0.000 0.000 0.299 35 R C -2.145 173.994 176.300 -0.269 0.000 1.064 35 R CA -1.316 54.643 56.100 -0.235 0.000 1.000 35 R CB 0.496 30.803 30.300 0.012 0.000 0.973 35 R HN 0.408 nan 8.270 nan 0.000 0.438 36 P HA -0.031 nan 4.420 nan 0.000 0.254 36 P C -0.139 177.088 177.300 -0.121 0.000 1.186 36 P CA 0.338 63.323 63.100 -0.190 0.000 0.868 36 P CB 0.177 31.815 31.700 -0.104 0.000 0.856 37 K N 2.931 123.259 120.400 -0.120 0.000 2.067 37 K HA 0.048 4.368 4.320 0.000 0.000 0.203 37 K C 1.164 177.728 176.600 -0.060 0.000 1.048 37 K CA 0.259 56.498 56.287 -0.080 0.000 0.954 37 K CB -0.746 31.710 32.500 -0.074 0.000 0.737 37 K HN 0.331 nan 8.250 nan 0.000 0.444 38 G N 1.669 110.430 108.800 -0.064 0.000 2.414 38 G HA2 0.058 4.018 3.960 0.000 0.000 0.236 38 G HA3 0.058 4.018 3.960 0.000 0.000 0.236 38 G C 0.517 175.377 174.900 -0.067 0.000 1.293 38 G CA -0.348 44.715 45.100 -0.060 0.000 0.869 38 G HN 0.299 nan 8.290 nan 0.000 0.556 39 I N 0.751 121.287 120.570 -0.056 0.000 2.226 39 I HA -0.123 4.047 4.170 0.000 0.000 0.245 39 I C 1.914 177.983 176.117 -0.080 0.000 1.100 39 I CA 1.546 62.812 61.300 -0.057 0.000 1.374 39 I CB -0.057 37.919 38.000 -0.040 0.000 1.057 39 I HN 0.470 nan 8.210 nan 0.000 0.413 40 D N 0.099 120.449 120.400 -0.084 0.000 2.264 40 D HA -0.072 4.568 4.640 0.000 0.000 0.208 40 D C 1.290 177.498 176.300 -0.155 0.000 0.966 40 D CA 0.684 54.623 54.000 -0.100 0.000 0.864 40 D CB -0.431 40.322 40.800 -0.079 0.000 0.933 40 D HN 0.345 nan 8.370 nan 0.000 0.499 41 S N 1.129 116.737 115.700 -0.154 0.000 2.702 41 S HA -0.108 4.362 4.470 0.000 0.000 0.314 41 S C 1.475 175.911 174.600 -0.274 0.000 1.244 41 S CA -0.257 57.833 58.200 -0.183 0.000 1.058 41 S CB 0.568 63.679 63.200 -0.150 0.000 0.783 41 S HN 0.019 nan 8.310 nan 0.000 0.503 42 R N 3.881 124.200 120.500 -0.302 0.000 2.092 42 R HA -0.038 4.302 4.340 0.000 0.000 0.231 42 R C 2.176 178.216 176.300 -0.432 0.000 1.119 42 R CA 1.248 57.021 56.100 -0.544 0.000 0.970 42 R CB -1.322 28.776 30.300 -0.336 0.000 0.864 42 R HN 0.641 nan 8.270 nan 0.000 0.440 43 V N 1.494 121.318 119.914 -0.151 0.000 2.343 43 V HA -0.198 3.922 4.120 0.000 0.000 0.247 43 V C 2.674 178.770 176.094 0.004 0.000 1.051 43 V CA 1.744 64.052 62.300 0.013 0.000 1.036 43 V CB -0.611 31.274 31.823 0.104 0.000 0.654 43 V HN 0.292 nan 8.190 nan 0.000 0.451 44 R N 0.230 120.690 120.500 -0.068 0.000 2.081 44 R HA -0.148 4.192 4.340 0.000 0.000 0.235 44 R C 2.480 178.744 176.300 -0.061 0.000 1.131 44 R CA 1.523 57.595 56.100 -0.047 0.000 0.960 44 R CB -0.189 30.063 30.300 -0.080 0.000 0.856 44 R HN 0.405 nan 8.270 nan 0.000 0.436 45 R N 0.400 120.787 120.500 -0.189 0.000 2.193 45 R HA -0.101 4.239 4.340 0.000 0.000 0.229 45 R C 0.667 177.018 176.300 0.086 0.000 1.110 45 R CA 1.206 57.205 56.100 -0.169 0.000 0.988 45 R CB -0.119 29.789 30.300 -0.652 0.000 0.871 45 R HN 0.214 nan 8.270 nan 0.000 0.458 46 K N -0.378 120.087 120.400 0.107 0.000 3.263 46 K HA -0.139 4.181 4.320 0.000 0.000 0.277 46 K C -1.031 175.753 176.600 0.307 0.000 1.207 46 K CA -0.055 56.346 56.287 0.190 0.000 0.818 46 K CB -1.716 30.863 32.500 0.132 0.000 1.313 46 K HN 0.114 nan 8.250 nan 0.000 0.512 47 F N 1.903 121.884 119.950 0.052 0.000 2.459 47 F HA 0.166 4.694 4.527 0.000 0.000 0.346 47 F C 1.286 177.114 175.800 0.047 0.000 1.128 47 F CA -0.836 57.188 58.000 0.041 0.000 1.268 47 F CB 0.563 39.584 39.000 0.035 0.000 1.161 47 F HN -0.055 nan 8.300 nan 0.000 0.583 48 K N 1.130 121.595 120.400 0.109 0.000 2.298 48 K HA 0.331 4.651 4.320 0.000 0.000 0.280 48 K C 0.772 177.420 176.600 0.079 0.000 1.032 48 K CA 0.488 56.821 56.287 0.077 0.000 0.958 48 K CB 0.839 33.359 32.500 0.033 0.000 0.978 48 K HN 0.930 nan 8.250 nan 0.000 0.472 49 G N 1.291 110.147 108.800 0.092 0.000 2.195 49 G HA2 -0.260 3.700 3.960 0.000 0.000 0.224 49 G HA3 -0.260 3.700 3.960 0.000 0.000 0.224 49 G C 0.883 175.855 174.900 0.121 0.000 0.990 49 G CA -0.083 45.068 45.100 0.085 0.000 0.639 49 G HN 0.655 nan 8.290 nan 0.000 0.514 50 C N 2.250 121.652 119.300 0.170 0.000 2.576 50 C HA 0.493 4.953 4.460 0.000 0.000 0.267 50 C C 1.367 176.462 174.990 0.176 0.000 1.364 50 C CA 1.281 60.406 59.018 0.178 0.000 1.723 50 C CB -1.771 26.091 27.740 0.204 0.000 1.778 50 C HN 1.054 nan 8.230 nan 0.000 0.572 51 T N 1.033 115.684 114.554 0.161 0.000 0.609 51 T HA -0.171 4.179 4.350 0.000 0.000 0.766 51 T C -0.504 174.324 174.700 0.212 0.000 0.991 51 T CA -0.127 62.080 62.100 0.179 0.000 4.041 51 T CB -0.701 68.292 68.868 0.208 0.000 2.283 51 T HN 0.319 nan 8.240 nan 0.000 0.395 52 L N 3.330 124.695 121.223 0.237 0.000 2.483 52 L HA 0.346 4.686 4.340 0.000 0.000 0.275 52 L C 1.390 178.309 176.870 0.082 0.000 1.220 52 L CA 0.409 55.407 54.840 0.264 0.000 0.833 52 L CB 0.258 42.546 42.059 0.381 0.000 1.102 52 L HN 0.604 nan 8.230 nan 0.000 0.490 53 M N 3.463 123.040 119.600 -0.038 0.000 2.283 53 M HA 0.331 4.811 4.480 0.000 0.000 0.314 53 M C -2.141 173.656 176.300 -0.837 0.000 1.153 53 M CA -1.637 53.456 55.300 -0.344 0.000 1.084 53 M CB 0.977 33.535 32.600 -0.070 0.000 1.468 53 M HN 0.323 nan 8.290 nan 0.000 0.474 54 P HA 0.146 nan 4.420 nan 0.000 0.271 54 P C -1.696 175.044 177.300 -0.934 0.000 1.226 54 P CA 0.154 62.545 63.100 -1.182 0.000 0.765 54 P CB 0.018 31.202 31.700 -0.860 0.000 0.835 55 N N 1.210 119.190 118.700 -1.200 0.000 2.455 55 N HA 0.310 5.050 4.740 0.000 0.000 0.278 55 N C 1.463 176.803 175.510 -0.285 0.000 1.291 55 N CA -0.870 51.845 53.050 -0.558 0.000 0.780 55 N CB 1.493 39.783 38.487 -0.328 0.000 1.520 55 N HN 0.238 nan 8.380 nan 0.000 0.486 56 I N -2.136 118.370 120.570 -0.107 0.000 2.264 56 I HA -0.041 4.129 4.170 0.000 0.000 0.248 56 I C 1.857 178.001 176.117 0.045 0.000 1.111 56 I CA 1.542 62.822 61.300 -0.035 0.000 1.382 56 I CB -0.625 37.362 38.000 -0.021 0.000 1.060 56 I HN 0.642 nan 8.210 nan 0.000 0.418 57 G N 0.072 108.939 108.800 0.113 0.000 2.470 57 G HA2 -0.221 3.739 3.960 0.000 0.000 0.220 57 G HA3 -0.221 3.739 3.960 0.000 0.000 0.220 57 G C 1.462 176.460 174.900 0.164 0.000 1.121 57 G CA 0.556 45.733 45.100 0.129 0.000 0.766 57 G HN 0.531 nan 8.290 nan 0.000 0.553 58 Y N 1.223 121.489 120.300 -0.057 0.000 2.274 58 Y HA 0.047 4.597 4.550 0.000 0.000 0.290 58 Y C 2.487 178.374 175.900 -0.022 0.000 1.145 58 Y CA -0.371 57.701 58.100 -0.047 0.000 1.203 58 Y CB -0.385 38.001 38.460 -0.124 0.000 0.984 58 Y HN 0.241 nan 8.280 nan 0.000 0.533 59 G N 0.883 109.754 108.800 0.118 0.000 2.497 59 G HA2 0.020 3.980 3.960 0.000 0.000 0.228 59 G HA3 0.020 3.980 3.960 0.000 0.000 0.228 59 G C 0.197 175.117 174.900 0.033 0.000 1.190 59 G CA 0.224 45.354 45.100 0.050 0.000 0.857 59 G HN 0.349 nan 8.290 nan 0.000 0.526 60 S N 0.930 116.639 115.700 0.014 0.000 2.681 60 S HA 0.316 4.786 4.470 0.000 0.000 0.270 60 S C -0.053 174.547 174.600 0.001 0.000 1.209 60 S CA -0.828 57.377 58.200 0.008 0.000 0.988 60 S CB 1.315 64.517 63.200 0.005 0.000 1.006 60 S HN 0.556 nan 8.310 nan 0.000 0.558 61 D N 0.785 121.187 120.400 0.004 0.000 2.414 61 D HA 0.131 4.771 4.640 0.000 0.000 0.242 61 D C 0.835 177.142 176.300 0.011 0.000 1.129 61 D CA -0.065 53.938 54.000 0.005 0.000 0.885 61 D CB 1.156 41.957 40.800 0.002 0.000 1.198 61 D HN 0.654 nan 8.370 nan 0.000 0.437 62 K N 2.828 123.235 120.400 0.012 0.000 2.097 62 K HA -0.174 4.146 4.320 0.000 0.000 0.206 62 K C 1.692 178.326 176.600 0.057 0.000 1.049 62 K CA 1.391 57.690 56.287 0.019 0.000 0.933 62 K CB 0.037 32.549 32.500 0.019 0.000 0.717 62 K HN 0.258 nan 8.250 nan 0.000 0.442 63 K N -0.378 120.054 120.400 0.053 0.000 2.097 63 K HA -0.126 4.194 4.320 0.000 0.000 0.206 63 K C 1.768 178.442 176.600 0.124 0.000 1.049 63 K CA 1.859 58.190 56.287 0.074 0.000 0.933 63 K CB -0.276 32.233 32.500 0.015 0.000 0.717 63 K HN 0.452 nan 8.250 nan 0.000 0.442 64 T N -1.525 113.083 114.554 0.090 0.000 3.055 64 T HA -0.003 4.347 4.350 0.000 0.000 0.265 64 T C 0.969 175.812 174.700 0.238 0.000 1.111 64 T CA -0.102 62.084 62.100 0.142 0.000 1.118 64 T CB -0.098 68.797 68.868 0.045 0.000 0.909 64 T HN 0.136 nan 8.240 nan 0.000 0.501 65 R N 0.736 121.302 120.500 0.111 0.000 2.890 65 R HA -0.085 4.255 4.340 0.000 0.000 0.271 65 R C 0.144 176.409 176.300 -0.058 0.000 0.983 65 R CA 0.153 56.235 56.100 -0.029 0.000 1.145 65 R CB -0.133 30.087 30.300 -0.133 0.000 1.050 65 R HN 0.438 nan 8.270 nan 0.000 0.465 66 H N 0.831 119.855 119.070 -0.077 0.000 1.730 66 H HA -0.255 4.301 4.556 0.000 0.000 0.337 66 H C -1.021 174.096 175.328 -0.351 0.000 0.840 66 H CA 1.106 57.059 56.048 -0.158 0.000 1.105 66 H CB -1.431 28.232 29.762 -0.165 0.000 1.547 66 H HN 0.309 nan 8.280 nan 0.000 0.298 67 Y N -0.903 119.442 120.300 0.074 0.000 2.468 67 Y HA 0.251 4.801 4.550 0.000 0.000 0.342 67 Y C 0.480 176.396 175.900 0.027 0.000 1.021 67 Y CA -1.181 56.928 58.100 0.015 0.000 1.079 67 Y CB 1.416 39.853 38.460 -0.038 0.000 1.226 67 Y HN 0.135 nan 8.280 nan 0.000 0.460 68 L N 5.060 126.407 121.223 0.208 0.000 2.464 68 L HA 0.312 4.652 4.340 0.000 0.000 0.264 68 L C -1.847 175.101 176.870 0.129 0.000 1.199 68 L CA -1.626 53.305 54.840 0.151 0.000 0.818 68 L CB 0.559 42.715 42.059 0.163 0.000 1.102 68 L HN 0.408 nan 8.230 nan 0.000 0.473 69 P HA -0.055 nan 4.420 nan 0.000 0.222 69 P C 0.655 177.967 177.300 0.020 0.000 1.147 69 P CA 1.118 64.246 63.100 0.047 0.000 0.790 69 P CB 0.049 31.772 31.700 0.039 0.000 0.780 70 N N -0.264 118.471 118.700 0.059 0.000 2.381 70 N HA -0.137 4.603 4.740 0.000 0.000 0.182 70 N C 0.990 176.399 175.510 -0.168 0.000 1.025 70 N CA 0.953 54.028 53.050 0.041 0.000 0.888 70 N CB -0.118 38.531 38.487 0.269 0.000 0.965 70 N HN 0.179 nan 8.380 nan 0.000 0.438 71 K N -1.501 118.821 120.400 -0.130 0.000 3.493 71 K HA -0.150 4.170 4.320 0.000 0.000 0.295 71 K C -0.878 175.522 176.600 -0.333 0.000 1.356 71 K CA 0.184 56.294 56.287 -0.295 0.000 0.942 71 K CB -1.527 30.698 32.500 -0.460 0.000 1.365 71 K HN -0.032 nan 8.250 nan 0.000 0.472 72 F N 1.941 121.951 119.950 0.099 0.000 2.382 72 F HA 0.344 4.871 4.527 0.000 0.000 0.331 72 F C 1.087 177.018 175.800 0.219 0.000 1.121 72 F CA -0.223 57.846 58.000 0.115 0.000 1.183 72 F CB 0.728 39.764 39.000 0.061 0.000 1.207 72 F HN -0.212 nan 8.300 nan 0.000 0.555 73 K N 2.581 123.089 120.400 0.180 0.000 2.172 73 K HA 0.200 4.520 4.320 0.000 0.000 0.276 73 K C -0.689 175.884 176.600 -0.044 0.000 1.013 73 K CA -0.620 55.488 56.287 -0.299 0.000 0.913 73 K CB 1.164 33.010 32.500 -1.090 0.000 1.055 73 K HN 0.727 nan 8.250 nan 0.000 0.461 74 K N 2.551 122.977 120.400 0.042 0.000 2.143 74 K HA 0.353 4.673 4.320 0.000 0.000 0.272 74 K C -0.897 175.863 176.600 0.268 0.000 1.001 74 K CA -0.512 55.867 56.287 0.154 0.000 0.915 74 K CB 0.893 33.429 32.500 0.060 0.000 1.047 74 K HN 0.285 nan 8.250 nan 0.000 0.458 75 F N 2.824 122.852 119.950 0.129 0.000 2.518 75 F HA 0.321 4.848 4.527 0.000 0.000 0.323 75 F C -0.982 174.809 175.800 -0.014 0.000 1.129 75 F CA -0.953 57.080 58.000 0.056 0.000 0.920 75 F CB 1.673 40.681 39.000 0.014 0.000 1.160 75 F HN 0.309 nan 8.300 nan 0.000 0.440 76 V N 6.451 126.084 119.914 -0.468 0.000 2.555 76 V HA 0.282 4.402 4.120 0.000 0.000 0.286 76 V C -0.452 175.539 176.094 -0.172 0.000 1.044 76 V CA -0.437 61.675 62.300 -0.314 0.000 1.026 76 V CB 1.217 32.777 31.823 -0.438 0.000 0.981 76 V HN 0.558 nan 8.190 nan 0.000 0.480 77 V N 5.154 125.009 119.914 -0.099 0.000 2.407 77 V HA 0.418 4.538 4.120 0.000 0.000 0.291 77 V C 0.846 176.861 176.094 -0.132 0.000 1.018 77 V CA -0.275 62.027 62.300 0.004 0.000 0.842 77 V CB 1.236 33.119 31.823 0.100 0.000 0.996 77 V HN 0.955 nan 8.190 nan 0.000 0.426 78 H N 5.517 124.630 119.070 0.071 0.000 2.372 78 H HA 0.119 4.675 4.556 0.000 0.000 0.301 78 H C 0.731 176.082 175.328 0.038 0.000 1.065 78 H CA 1.386 57.459 56.048 0.042 0.000 1.364 78 H CB 0.484 30.267 29.762 0.035 0.000 1.406 78 H HN 0.813 nan 8.280 nan 0.000 0.521 79 N N -1.108 117.693 118.700 0.168 0.000 3.439 79 N HA -0.010 4.730 4.740 0.000 0.000 0.313 79 N C 0.831 176.387 175.510 0.076 0.000 1.598 79 N CA -0.400 52.710 53.050 0.101 0.000 0.830 79 N CB 1.368 39.908 38.487 0.089 0.000 1.849 79 N HN -0.181 nan 8.380 nan 0.000 0.598 80 V N 0.907 120.851 119.914 0.050 0.000 2.490 80 V HA -0.157 3.963 4.120 0.000 0.000 0.250 80 V C 2.392 178.505 176.094 0.032 0.000 1.061 80 V CA 2.191 64.510 62.300 0.033 0.000 1.064 80 V CB -0.961 30.875 31.823 0.021 0.000 0.670 80 V HN 0.702 nan 8.190 nan 0.000 0.461 81 S N -0.309 115.416 115.700 0.041 0.000 2.368 81 S HA -0.190 4.280 4.470 0.000 0.000 0.225 81 S C 1.941 176.559 174.600 0.030 0.000 1.030 81 S CA 1.259 59.478 58.200 0.032 0.000 0.999 81 S CB -0.301 62.922 63.200 0.038 0.000 0.844 81 S HN 0.618 nan 8.310 nan 0.000 0.459 82 E N 1.291 121.533 120.200 0.070 0.000 2.204 82 E HA -0.041 4.309 4.350 0.000 0.000 0.195 82 E C 1.978 178.563 176.600 -0.024 0.000 0.990 82 E CA 0.459 56.901 56.400 0.069 0.000 0.821 82 E CB -0.393 29.442 29.700 0.224 0.000 0.750 82 E HN 0.501 nan 8.360 nan 0.000 0.477 83 L N 0.696 121.921 121.223 0.003 0.000 2.131 83 L HA -0.187 4.153 4.340 0.000 0.000 0.210 83 L C 2.620 179.464 176.870 -0.044 0.000 1.092 83 L CA 1.215 56.046 54.840 -0.015 0.000 0.759 83 L CB -0.399 41.662 42.059 0.002 0.000 0.903 83 L HN 0.162 nan 8.230 nan 0.000 0.435 84 E N 0.790 120.963 120.200 -0.046 0.000 2.051 84 E HA -0.229 4.121 4.350 0.000 0.000 0.192 84 E C 2.354 178.894 176.600 -0.099 0.000 0.991 84 E CA 1.151 57.515 56.400 -0.059 0.000 0.799 84 E CB -0.018 29.652 29.700 -0.051 0.000 0.748 84 E HN 0.469 nan 8.360 nan 0.000 0.449 85 L N 0.587 121.726 121.223 -0.141 0.000 2.046 85 L HA -0.193 4.147 4.340 0.000 0.000 0.208 85 L C 2.623 179.397 176.870 -0.160 0.000 1.077 85 L CA 0.808 55.524 54.840 -0.208 0.000 0.747 85 L CB -0.427 41.460 42.059 -0.287 0.000 0.896 85 L HN 0.262 nan 8.230 nan 0.000 0.432 86 L N -0.848 120.289 121.223 -0.145 0.000 2.083 86 L HA -0.243 4.097 4.340 0.000 0.000 0.209 86 L C 2.664 179.554 176.870 0.035 0.000 1.083 86 L CA 1.245 56.063 54.840 -0.036 0.000 0.752 86 L CB -0.423 41.599 42.059 -0.061 0.000 0.899 86 L HN 0.376 nan 8.230 nan 0.000 0.433 87 M N -0.440 119.146 119.600 -0.023 0.000 2.159 87 M HA -0.264 4.216 4.480 0.000 0.000 0.263 87 M C 2.381 178.662 176.300 -0.032 0.000 1.063 87 M CA 1.699 56.990 55.300 -0.015 0.000 1.110 87 M CB -0.005 32.577 32.600 -0.029 0.000 1.374 87 M HN 0.292 nan 8.290 nan 0.000 0.411 88 M N -0.426 119.108 119.600 -0.111 0.000 2.086 88 M HA -0.255 4.225 4.480 0.000 0.000 0.261 88 M C 1.945 178.159 176.300 -0.144 0.000 1.067 88 M CA 1.728 56.925 55.300 -0.171 0.000 1.116 88 M CB -0.445 31.967 32.600 -0.314 0.000 1.348 88 M HN 0.366 nan 8.290 nan 0.000 0.407 89 H N 0.537 119.598 119.070 -0.016 0.000 2.270 89 H HA -0.118 4.438 4.556 0.000 0.000 0.299 89 H C 1.475 176.885 175.328 0.138 0.000 1.077 89 H CA 1.597 57.706 56.048 0.101 0.000 1.294 89 H CB -0.508 29.372 29.762 0.196 0.000 1.371 89 H HN 0.471 nan 8.280 nan 0.000 0.491 90 N N -0.602 118.246 118.700 0.247 0.000 3.721 90 N HA -0.265 4.475 4.740 0.000 0.000 0.208 90 N C 1.627 177.251 175.510 0.190 0.000 0.203 90 N CA 2.266 55.408 53.050 0.153 0.000 2.712 90 N CB -0.934 37.607 38.487 0.090 0.000 1.282 90 N HN 0.254 nan 8.380 nan 0.000 0.366 91 R N 0.124 120.755 120.500 0.219 0.000 2.073 91 R HA 0.106 4.446 4.340 0.000 0.000 0.229 91 R C 2.007 178.548 176.300 0.401 0.000 1.120 91 R CA 1.895 58.162 56.100 0.278 0.000 0.967 91 R CB -0.999 29.418 30.300 0.194 0.000 0.862 91 R HN 0.534 nan 8.270 nan 0.000 0.436 92 T N 0.192 114.962 114.554 0.360 0.000 2.777 92 T HA -0.074 4.276 4.350 0.000 0.000 0.266 92 T C 0.240 175.121 174.700 0.302 0.000 1.040 92 T CA 1.302 63.596 62.100 0.324 0.000 1.141 92 T CB -0.112 69.012 68.868 0.427 0.000 0.868 92 T HN 0.055 nan 8.240 nan 0.000 0.444 93 Y N -0.598 119.882 120.300 0.301 0.000 2.549 93 Y HA 0.549 5.099 4.550 0.000 0.000 0.339 93 Y C 0.111 176.092 175.900 0.135 0.000 1.053 93 Y CA -1.829 56.392 58.100 0.202 0.000 1.105 93 Y CB 1.181 39.608 38.460 -0.055 0.000 1.258 93 Y HN 0.117 nan 8.280 nan 0.000 0.478 94 C N 1.801 121.247 119.300 0.243 0.000 2.529 94 C HA 0.964 5.424 4.460 0.000 0.000 0.329 94 C C -0.470 174.602 174.990 0.137 0.000 1.194 94 C CA -0.422 58.619 59.018 0.039 0.000 1.779 94 C CB -0.043 27.726 27.740 0.049 0.000 2.322 94 C HN 0.935 nan 8.230 nan 0.000 0.500 95 A N 3.214 126.077 122.820 0.072 0.000 2.330 95 A HA 0.732 5.052 4.320 0.000 0.000 0.327 95 A C -0.731 176.890 177.584 0.062 0.000 1.155 95 A CA -0.336 51.764 52.037 0.106 0.000 0.803 95 A CB 0.759 19.800 19.000 0.069 0.000 1.208 95 A HN 0.955 nan 8.150 nan 0.000 0.477 96 E N 2.768 123.005 120.200 0.061 0.000 2.165 96 E HA 0.513 4.863 4.350 0.000 0.000 0.266 96 E C -1.255 175.341 176.600 -0.008 0.000 0.889 96 E CA -0.464 55.947 56.400 0.018 0.000 0.756 96 E CB 0.931 30.632 29.700 0.002 0.000 1.131 96 E HN 0.639 nan 8.360 nan 0.000 0.411 97 I N 3.585 124.150 120.570 -0.009 0.000 2.371 97 I HA 0.250 4.420 4.170 0.000 0.000 0.290 97 I C 0.693 176.790 176.117 -0.032 0.000 1.028 97 I CA -0.485 60.801 61.300 -0.023 0.000 1.345 97 I CB 1.310 39.303 38.000 -0.011 0.000 1.407 97 I HN 0.604 nan 8.210 nan 0.000 0.501 98 A N 4.551 127.331 122.820 -0.067 0.000 2.466 98 A HA -0.037 4.283 4.320 0.000 0.000 0.238 98 A C 1.165 178.765 177.584 0.028 0.000 1.074 98 A CA 0.121 52.134 52.037 -0.039 0.000 0.774 98 A CB -0.025 18.931 19.000 -0.073 0.000 1.015 98 A HN 0.905 nan 8.150 nan 0.000 0.498 99 H N 1.464 120.519 119.070 -0.026 0.000 2.387 99 H HA -0.139 4.417 4.556 0.000 0.000 0.299 99 H C 1.645 176.974 175.328 0.000 0.000 1.090 99 H CA 2.655 58.697 56.048 -0.010 0.000 1.332 99 H CB -0.028 29.730 29.762 -0.008 0.000 1.386 99 H HN 0.848 nan 8.280 nan 0.000 0.516 100 N N -0.087 118.681 118.700 0.113 0.000 2.120 100 N HA -0.092 4.648 4.740 0.000 0.000 0.188 100 N C -0.035 175.472 175.510 -0.005 0.000 1.024 100 N CA 0.967 54.058 53.050 0.067 0.000 0.852 100 N CB -0.050 38.495 38.487 0.097 0.000 1.003 100 N HN 0.051 nan 8.380 nan 0.000 0.424 101 V N 1.247 121.162 119.914 0.000 0.000 2.720 101 V HA -0.053 4.067 4.120 0.000 0.000 0.307 101 V C 0.742 176.818 176.094 -0.030 0.000 1.071 101 V CA 0.297 62.598 62.300 0.001 0.000 1.199 101 V CB 0.881 32.710 31.823 0.009 0.000 0.900 101 V HN 0.196 nan 8.190 nan 0.000 0.494 102 S N 2.586 118.276 115.700 -0.018 0.000 2.681 102 S HA 0.147 4.617 4.470 0.000 0.000 0.270 102 S C 1.425 176.005 174.600 -0.032 0.000 1.209 102 S CA 0.179 58.360 58.200 -0.032 0.000 0.988 102 S CB 1.409 64.598 63.200 -0.017 0.000 1.006 102 S HN 0.974 nan 8.310 nan 0.000 0.558 103 T N 0.746 115.279 114.554 -0.035 0.000 2.821 103 T HA -0.085 4.265 4.350 0.000 0.000 0.267 103 T C 1.793 176.482 174.700 -0.018 0.000 1.046 103 T CA 1.473 63.556 62.100 -0.030 0.000 1.139 103 T CB -0.176 68.674 68.868 -0.030 0.000 0.871 103 T HN 0.498 nan 8.240 nan 0.000 0.454 104 R N 0.506 120.998 120.500 -0.013 0.000 2.083 104 R HA -0.004 4.336 4.340 0.000 0.000 0.237 104 R C 2.569 178.866 176.300 -0.005 0.000 1.137 104 R CA 1.543 57.639 56.100 -0.008 0.000 0.951 104 R CB -0.256 30.040 30.300 -0.005 0.000 0.851 104 R HN 0.219 nan 8.270 nan 0.000 0.434 105 K N 0.501 120.899 120.400 -0.004 0.000 2.097 105 K HA -0.047 4.273 4.320 0.000 0.000 0.206 105 K C 2.047 178.647 176.600 0.000 0.000 1.049 105 K CA 1.298 57.587 56.287 0.002 0.000 0.933 105 K CB 0.015 32.520 32.500 0.008 0.000 0.717 105 K HN 0.035 nan 8.250 nan 0.000 0.442 106 R N -0.009 120.487 120.500 -0.007 0.000 2.096 106 R HA -0.152 4.188 4.340 0.000 0.000 0.235 106 R C 2.029 178.326 176.300 -0.005 0.000 1.127 106 R CA 1.545 57.640 56.100 -0.008 0.000 0.968 106 R CB -0.163 30.126 30.300 -0.019 0.000 0.861 106 R HN -0.024 nan 8.270 nan 0.000 0.440 107 K N 1.556 121.953 120.400 -0.005 0.000 2.044 107 K HA -0.233 4.087 4.320 0.000 0.000 0.210 107 K C 1.784 178.383 176.600 -0.001 0.000 1.049 107 K CA 2.258 58.542 56.287 -0.004 0.000 0.927 107 K CB -0.143 32.354 32.500 -0.004 0.000 0.713 107 K HN 0.428 nan 8.250 nan 0.000 0.443 108 E N -0.093 120.107 120.200 0.001 0.000 2.106 108 E HA -0.177 4.173 4.350 0.000 0.000 0.192 108 E C 2.095 178.698 176.600 0.004 0.000 0.984 108 E CA 1.411 57.813 56.400 0.003 0.000 0.806 108 E CB -0.443 29.260 29.700 0.005 0.000 0.750 108 E HN 0.382 nan 8.360 nan 0.000 0.458 109 I N 1.445 122.018 120.570 0.006 0.000 2.226 109 I HA -0.230 3.940 4.170 0.000 0.000 0.245 109 I C 2.433 178.552 176.117 0.004 0.000 1.100 109 I CA 0.752 62.058 61.300 0.009 0.000 1.374 109 I CB -0.128 37.880 38.000 0.013 0.000 1.057 109 I HN 0.028 nan 8.210 nan 0.000 0.413 110 V N 1.702 121.616 119.914 0.001 0.000 2.295 110 V HA -0.279 3.841 4.120 0.000 0.000 0.246 110 V C 2.517 178.608 176.094 -0.004 0.000 1.049 110 V CA 2.361 64.660 62.300 -0.003 0.000 1.024 110 V CB -0.952 30.868 31.823 -0.005 0.000 0.648 110 V HN 0.608 nan 8.190 nan 0.000 0.447 111 E N 0.929 121.127 120.200 -0.003 0.000 2.106 111 E HA -0.294 4.056 4.350 0.000 0.000 0.192 111 E C 2.270 178.868 176.600 -0.003 0.000 0.984 111 E CA 1.392 57.790 56.400 -0.003 0.000 0.806 111 E CB -0.405 29.294 29.700 -0.002 0.000 0.750 111 E HN 0.427 nan 8.360 nan 0.000 0.458 112 R N 1.462 121.961 120.500 -0.002 0.000 2.096 112 R HA -0.060 4.280 4.340 0.000 0.000 0.235 112 R C 2.263 178.561 176.300 -0.003 0.000 1.127 112 R CA 1.736 57.835 56.100 -0.002 0.000 0.968 112 R CB -0.769 29.532 30.300 0.001 0.000 0.861 112 R HN 0.297 nan 8.270 nan 0.000 0.440 113 A N 0.239 123.057 122.820 -0.003 0.000 1.902 113 A HA -0.058 4.262 4.320 0.000 0.000 0.217 113 A C 2.379 179.958 177.584 -0.010 0.000 1.181 113 A CA 1.762 53.796 52.037 -0.005 0.000 0.623 113 A CB -1.069 17.927 19.000 -0.006 0.000 0.818 113 A HN 0.495 nan 8.150 nan 0.000 0.443 114 A N -0.739 122.075 122.820 -0.010 0.000 1.877 114 A HA -0.227 4.093 4.320 0.000 0.000 0.216 114 A C 2.113 179.692 177.584 -0.008 0.000 1.186 114 A CA 1.753 53.783 52.037 -0.011 0.000 0.620 114 A CB -0.628 18.366 19.000 -0.009 0.000 0.822 114 A HN 0.631 nan 8.150 nan 0.000 0.443 115 Q N -0.408 119.388 119.800 -0.006 0.000 2.135 115 Q HA -0.081 4.259 4.340 0.000 0.000 0.204 115 Q C 1.937 177.934 176.000 -0.005 0.000 0.981 115 Q CA 1.410 57.210 55.803 -0.005 0.000 0.856 115 Q CB -0.326 28.409 28.738 -0.004 0.000 0.902 115 Q HN 0.691 nan 8.270 nan 0.000 0.425 116 L N 0.103 121.323 121.223 -0.006 0.000 2.291 116 L HA -0.102 4.238 4.340 0.000 0.000 0.214 116 L C -0.045 176.825 176.870 -0.001 0.000 1.120 116 L CA 0.343 55.179 54.840 -0.005 0.000 0.799 116 L CB -0.111 41.944 42.059 -0.006 0.000 0.925 116 L HN 0.254 nan 8.230 nan 0.000 0.446 117 D N -0.242 120.155 120.400 -0.005 0.000 2.988 117 D HA -0.153 4.487 4.640 0.000 0.000 0.221 117 D C -0.138 176.155 176.300 -0.012 0.000 1.122 117 D CA 0.817 54.814 54.000 -0.005 0.000 0.821 117 D CB -1.450 39.353 40.800 0.005 0.000 1.098 117 D HN 0.312 nan 8.370 nan 0.000 0.433 118 I N -0.094 120.463 120.570 -0.021 0.000 2.802 118 I HA 0.167 4.337 4.170 0.000 0.000 0.307 118 I C 0.425 176.497 176.117 -0.075 0.000 1.232 118 I CA -0.618 60.657 61.300 -0.042 0.000 1.060 118 I CB 1.294 39.290 38.000 -0.008 0.000 1.866 118 I HN -0.195 nan 8.210 nan 0.000 0.568 119 V N 4.797 124.652 119.914 -0.098 0.000 2.446 119 V HA 0.364 4.484 4.120 0.000 0.000 0.276 119 V C 0.021 176.011 176.094 -0.174 0.000 1.030 119 V CA 0.271 62.509 62.300 -0.103 0.000 1.033 119 V CB 0.892 32.670 31.823 -0.075 0.000 0.993 119 V HN 0.415 nan 8.190 nan 0.000 0.477 120 V N 2.351 122.184 119.914 -0.135 0.000 2.963 120 V HA 0.381 4.501 4.120 0.000 0.000 0.272 120 V C 0.451 176.505 176.094 -0.066 0.000 1.559 120 V CA -0.127 62.077 62.300 -0.159 0.000 0.959 120 V CB 0.384 32.064 31.823 -0.238 0.000 1.202 120 V HN 0.737 nan 8.190 nan 0.000 0.447 121 T N 1.458 115.996 114.554 -0.027 0.000 10.642 121 T HA -0.425 3.925 4.350 0.000 0.000 0.418 121 T C 1.560 176.259 174.700 -0.002 0.000 1.447 121 T CA 3.177 65.277 62.100 -0.000 0.000 2.433 121 T CB -0.859 68.019 68.868 0.017 0.000 2.926 121 T HN 1.262 nan 8.240 nan 0.000 1.087 122 N N 0.937 119.631 118.700 -0.009 0.000 2.084 122 N HA -0.104 4.636 4.740 0.000 0.000 0.190 122 N C 1.889 177.393 175.510 -0.010 0.000 1.030 122 N CA 2.213 55.258 53.050 -0.008 0.000 0.849 122 N CB -0.376 38.104 38.487 -0.010 0.000 1.012 122 N HN 0.763 nan 8.380 nan 0.000 0.423 123 K N 0.020 120.410 120.400 -0.016 0.000 2.057 123 K HA -0.112 4.208 4.320 0.000 0.000 0.207 123 K C 2.069 178.665 176.600 -0.006 0.000 1.049 123 K CA 0.886 57.165 56.287 -0.013 0.000 0.931 123 K CB -0.009 32.481 32.500 -0.016 0.000 0.714 123 K HN 0.031 nan 8.250 nan 0.000 0.440 124 L N 0.961 122.181 121.223 -0.003 0.000 2.005 124 L HA -0.085 4.255 4.340 0.000 0.000 0.207 124 L C 2.528 179.400 176.870 0.003 0.000 1.072 124 L CA 2.061 56.902 54.840 0.003 0.000 0.744 124 L CB -1.089 40.974 42.059 0.008 0.000 0.895 124 L HN 0.248 nan 8.230 nan 0.000 0.433 125 A N -0.742 122.079 122.820 0.003 0.000 1.933 125 A HA -0.251 4.069 4.320 0.000 0.000 0.218 125 A C 2.537 180.119 177.584 -0.005 0.000 1.175 125 A CA 1.842 53.880 52.037 0.002 0.000 0.628 125 A CB -0.590 18.412 19.000 0.003 0.000 0.814 125 A HN 0.369 nan 8.150 nan 0.000 0.444 126 R N -1.008 119.489 120.500 -0.006 0.000 2.075 126 R HA -0.096 4.244 4.340 0.000 0.000 0.232 126 R C 1.979 178.275 176.300 -0.006 0.000 1.126 126 R CA 1.521 57.616 56.100 -0.008 0.000 0.963 126 R CB -0.344 29.952 30.300 -0.008 0.000 0.858 126 R HN 0.428 nan 8.270 nan 0.000 0.435 127 L N 1.297 122.518 121.223 -0.003 0.000 2.141 127 L HA -0.100 4.241 4.340 0.000 0.000 0.209 127 L C 2.026 178.896 176.870 -0.001 0.000 1.094 127 L CA 1.529 56.368 54.840 -0.002 0.000 0.763 127 L CB -0.309 41.750 42.059 0.000 0.000 0.908 127 L HN 0.089 nan 8.230 nan 0.000 0.437 128 R N -1.094 119.406 120.500 0.000 0.000 2.105 128 R HA -0.129 4.211 4.340 0.000 0.000 0.239 128 R C 2.419 178.716 176.300 -0.005 0.000 1.135 128 R CA 1.370 57.470 56.100 0.001 0.000 0.967 128 R CB -1.284 29.020 30.300 0.007 0.000 0.861 128 R HN 0.459 nan 8.270 nan 0.000 0.442 129 S N 0.559 116.253 115.700 -0.011 0.000 2.387 129 S HA -0.153 4.317 4.470 0.000 0.000 0.226 129 S C 1.867 176.461 174.600 -0.010 0.000 1.026 129 S CA 1.105 59.296 58.200 -0.016 0.000 0.972 129 S CB 0.113 63.300 63.200 -0.021 0.000 0.814 129 S HN 0.224 nan 8.310 nan 0.000 0.477 130 Q N 0.778 120.574 119.800 -0.007 0.000 1.917 130 Q HA 0.075 4.415 4.340 0.000 0.000 0.205 130 Q C 1.831 177.830 176.000 -0.003 0.000 0.988 130 Q CA 2.707 58.507 55.803 -0.005 0.000 0.851 130 Q CB -0.602 28.134 28.738 -0.003 0.000 0.916 130 Q HN 0.658 nan 8.270 nan 0.000 0.424 131 E N -1.986 118.214 120.200 -0.001 0.000 3.423 131 E HA 0.529 4.879 4.350 0.000 0.000 0.222 131 E C -0.307 176.295 176.600 0.003 0.000 1.236 131 E CA 1.028 57.428 56.400 0.001 0.000 1.137 131 E CB -0.347 nan 29.700 nan 0.000 3.049 131 E HN 0.673 nan 8.360 nan 0.000 0.608 132 D N -3.001 117.401 120.400 0.004 0.000 3.849 132 D HA 0.565 5.205 4.640 0.000 0.000 0.327 132 D C 0.033 176.336 176.300 0.005 0.000 1.077 132 D CA 0.829 54.831 54.000 0.003 0.000 0.812 132 D CB -1.256 nan 40.800 nan 0.000 1.778 132 D HN 1.345 nan 8.370 nan 0.000 0.573 133 E N 0.000 120.203 120.200 0.004 0.000 2.725 133 E HA 0.000 4.350 4.350 0.000 0.000 0.291 133 E CA 0.000 56.403 56.400 0.005 0.000 0.976 133 E CB 0.000 nan 29.700 nan 0.000 0.812 133 E HN 0.000 nan 8.360 nan 0.000 0.440