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 2v4a_1_C DATA FIRST_RESID 29 DATA SEQUENCE VGFGELKEEW RGEVVHLSWS PRAFLLKNFL SDEECDYIVE KARPKXVKXX DATA SEQUENCE XXXXXXXXXX XXXXXTSTGT WFAKGEDSVI SKIEKRVAQV TXIPLENHEG DATA SEQUENCE LQVLHYHXXX XXXXXXXXXX XXXNAGPEHG GQRVVTXLXY LTTVEEGGET DATA SEQUENCE VLPNAEQKVT GXXWSEcAKR GLAVKPIKGD ALXFYSLKPD GSNDPASLHG DATA SEQUENCE ScPTLKGDKW SATKWIHVAP I 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 29 V HA 0.000 nan 4.120 nan 0.000 0.244 29 V C 0.000 175.993 176.094 -0.168 0.000 1.182 29 V CA 0.000 62.226 62.300 -0.123 0.000 1.235 29 V CB 0.000 31.782 31.823 -0.069 0.000 1.184 30 G N 4.197 112.840 108.800 -0.261 0.000 2.547 30 G HA2 -0.274 3.685 3.960 -0.003 0.000 0.271 30 G HA3 -0.274 3.685 3.960 -0.003 0.000 0.271 30 G C -0.090 174.404 174.900 -0.677 0.000 1.209 30 G CA 1.115 45.995 45.100 -0.367 0.000 0.959 30 G HN 1.533 nan 8.290 nan 0.000 0.563 31 F N 2.290 122.224 119.950 -0.027 0.000 2.767 31 F HA 0.506 5.031 4.527 -0.003 0.000 0.323 31 F C 1.802 177.586 175.800 -0.027 0.000 1.091 31 F CA 1.277 59.261 58.000 -0.026 0.000 1.192 31 F CB 0.571 39.571 39.000 0.001 0.000 1.056 31 F HN 1.665 nan 8.300 nan 0.000 0.571 32 G N 1.117 109.974 108.800 0.094 0.000 2.645 32 G HA2 -0.289 3.670 3.960 -0.003 0.000 0.246 32 G HA3 -0.289 3.670 3.960 -0.003 0.000 0.246 32 G C -0.484 174.458 174.900 0.071 0.000 1.322 32 G CA -0.732 44.400 45.100 0.052 0.000 0.898 32 G HN 0.260 nan 8.290 nan 0.000 0.573 33 E N 0.208 120.430 120.200 0.037 0.000 2.351 33 E HA 0.348 4.697 4.350 -0.003 0.000 0.266 33 E C 1.125 177.747 176.600 0.036 0.000 1.031 33 E CA -0.045 56.373 56.400 0.029 0.000 0.911 33 E CB 0.469 30.174 29.700 0.009 0.000 0.986 33 E HN 0.459 nan 8.360 nan 0.000 0.446 34 L N 4.079 125.323 121.223 0.035 0.000 2.718 34 L HA 0.046 4.385 4.340 -0.003 0.000 0.242 34 L C 1.604 178.482 176.870 0.014 0.000 1.203 34 L CA 0.132 54.989 54.840 0.029 0.000 1.011 34 L CB -0.654 41.411 42.059 0.011 0.000 1.250 34 L HN 0.524 nan 8.230 nan 0.000 0.437 35 K N 0.010 120.416 120.400 0.009 0.000 2.167 35 K HA -0.054 4.265 4.320 -0.003 0.000 0.203 35 K C 0.487 177.085 176.600 -0.004 0.000 1.052 35 K CA 0.942 57.229 56.287 -0.000 0.000 0.956 35 K CB 0.115 32.612 32.500 -0.004 0.000 0.735 35 K HN 0.262 nan 8.250 nan 0.000 0.451 36 E N 1.935 122.135 120.200 0.000 0.000 3.786 36 E HA 0.125 4.473 4.350 -0.003 0.000 0.215 36 E C -1.401 175.210 176.600 0.018 0.000 1.188 36 E CA -0.298 56.101 56.400 -0.001 0.000 1.248 36 E CB 1.051 30.745 29.700 -0.010 0.000 1.260 36 E HN 0.248 nan 8.360 nan 0.000 0.426 37 E N 1.053 121.265 120.200 0.020 0.000 2.558 37 E HA -0.103 4.245 4.350 -0.003 0.000 0.255 37 E C -0.478 176.163 176.600 0.068 0.000 0.968 37 E CA 0.045 56.475 56.400 0.050 0.000 0.939 37 E CB 0.516 30.229 29.700 0.021 0.000 0.921 37 E HN 0.340 nan 8.360 nan 0.000 0.477 38 W N 3.977 125.251 121.300 -0.043 0.000 2.223 38 W HA -0.019 4.640 4.660 -0.003 0.000 0.334 38 W C 0.251 176.769 176.519 -0.002 0.000 1.334 38 W CA -0.091 57.226 57.345 -0.046 0.000 1.246 38 W CB 0.534 29.940 29.460 -0.090 0.000 1.184 38 W HN 0.387 nan 8.180 nan 0.000 0.563 39 R N 5.129 125.068 120.500 -0.935 0.000 2.727 39 R HA 0.208 4.547 4.340 -0.003 0.000 0.410 39 R C 0.490 176.164 176.300 -1.043 0.000 1.101 39 R CA -0.096 55.517 56.100 -0.811 0.000 1.045 39 R CB 0.369 30.435 30.300 -0.390 0.000 1.380 39 R HN 0.669 nan 8.270 nan 0.000 0.587 40 G N 0.392 107.961 108.800 -2.052 0.000 2.588 40 G HA2 0.068 4.026 3.960 -0.003 0.000 0.281 40 G HA3 0.068 4.026 3.960 -0.003 0.000 0.281 40 G C -0.461 174.155 174.900 -0.473 0.000 1.236 40 G CA -0.382 44.123 45.100 -0.992 0.000 0.969 40 G HN 0.181 nan 8.290 nan 0.000 0.504 41 E N -1.144 119.034 120.200 -0.036 0.000 2.344 41 E HA 0.283 4.631 4.350 -0.003 0.000 0.270 41 E C -0.648 176.085 176.600 0.221 0.000 1.021 41 E CA -0.315 56.127 56.400 0.069 0.000 0.887 41 E CB 0.747 30.502 29.700 0.092 0.000 0.997 41 E HN 0.057 nan 8.360 nan 0.000 0.429 42 V N 5.431 125.449 119.914 0.173 0.000 2.384 42 V HA 0.249 4.367 4.120 -0.003 0.000 0.287 42 V C -0.325 175.904 176.094 0.224 0.000 1.020 42 V CA -0.775 61.665 62.300 0.233 0.000 0.850 42 V CB 1.600 33.524 31.823 0.168 0.000 0.987 42 V HN 0.461 nan 8.190 nan 0.000 0.436 43 V N 4.299 124.366 119.914 0.256 0.000 2.384 43 V HA 0.327 4.446 4.120 -0.003 0.000 0.287 43 V C 0.173 176.426 176.094 0.264 0.000 1.020 43 V CA -0.701 61.727 62.300 0.214 0.000 0.850 43 V CB 1.355 33.260 31.823 0.137 0.000 0.987 43 V HN 0.899 nan 8.190 nan 0.000 0.436 44 H N 4.995 124.130 119.070 0.108 0.000 2.899 44 H HA 0.244 4.799 4.556 -0.003 0.000 0.303 44 H C 0.158 175.323 175.328 -0.270 0.000 1.042 44 H CA -0.046 55.889 56.048 -0.189 0.000 1.479 44 H CB 1.038 30.665 29.762 -0.224 0.000 1.493 44 H HN 0.632 nan 8.280 nan 0.000 0.534 45 L N 3.266 124.040 121.223 -0.750 0.000 2.316 45 L HA 0.119 4.457 4.340 -0.003 0.000 0.207 45 L C 0.726 177.179 176.870 -0.696 0.000 1.070 45 L CA 0.272 54.789 54.840 -0.540 0.000 0.820 45 L CB 0.345 42.222 42.059 -0.304 0.000 0.992 45 L HN 0.400 nan 8.230 nan 0.000 0.466 46 S N -2.843 112.258 115.700 -0.998 0.000 2.567 46 S HA 0.238 4.706 4.470 -0.003 0.000 0.270 46 S C -1.435 172.820 174.600 -0.575 0.000 1.152 46 S CA -0.700 57.129 58.200 -0.618 0.000 0.835 46 S CB 0.631 63.642 63.200 -0.316 0.000 1.115 46 S HN 0.219 nan 8.310 nan 0.000 0.459 47 W N 1.610 122.861 121.300 -0.082 0.000 2.907 47 W HA 0.409 5.068 4.660 -0.002 0.000 0.271 47 W C 0.974 177.495 176.519 0.004 0.000 1.253 47 W CA -0.212 57.151 57.345 0.031 0.000 1.501 47 W CB 0.662 30.157 29.460 0.058 0.000 1.047 47 W HN 0.537 nan 8.180 nan 0.000 0.610 48 S N 1.687 117.497 115.700 0.183 0.000 2.524 48 S HA 0.309 4.777 4.470 -0.003 0.000 0.227 48 S C -2.578 172.037 174.600 0.025 0.000 1.304 48 S CA -1.582 56.683 58.200 0.110 0.000 1.185 48 S CB 0.469 63.726 63.200 0.095 0.000 1.104 48 S HN -0.265 nan 8.310 nan 0.000 0.475 49 P HA 0.307 nan 4.420 nan 0.000 0.278 49 P C -0.792 176.565 177.300 0.095 0.000 1.266 49 P CA -0.804 62.347 63.100 0.085 0.000 0.807 49 P CB 0.691 32.438 31.700 0.078 0.000 1.094 50 R N 0.756 121.378 120.500 0.204 0.000 2.351 50 R HA 0.494 4.832 4.340 -0.003 0.000 0.318 50 R C -0.753 175.642 176.300 0.158 0.000 1.055 50 R CA -0.023 56.178 56.100 0.170 0.000 0.968 50 R CB -0.522 29.937 30.300 0.265 0.000 0.974 50 R HN 0.592 nan 8.270 nan 0.000 0.439 51 A N 4.998 127.690 122.820 -0.214 0.000 2.486 51 A HA 0.674 4.993 4.320 -0.003 0.000 0.300 51 A C -1.597 175.689 177.584 -0.497 0.000 1.048 51 A CA -0.648 51.300 52.037 -0.148 0.000 0.696 51 A CB 1.057 19.995 19.000 -0.103 0.000 1.278 51 A HN 0.620 nan 8.150 nan 0.000 0.405 52 F N 0.704 120.699 119.950 0.075 0.000 2.576 52 F HA 0.638 5.163 4.527 -0.002 0.000 0.313 52 F C -0.355 175.468 175.800 0.038 0.000 1.078 52 F CA -0.795 57.239 58.000 0.058 0.000 0.921 52 F CB 2.261 41.314 39.000 0.088 0.000 1.232 52 F HN 0.468 nan 8.300 nan 0.000 0.459 53 L N 4.128 125.490 121.223 0.232 0.000 2.296 53 L HA 0.600 4.938 4.340 -0.003 0.000 0.286 53 L C -1.267 175.723 176.870 0.199 0.000 1.023 53 L CA -0.403 54.542 54.840 0.174 0.000 0.812 53 L CB 0.909 43.057 42.059 0.150 0.000 1.223 53 L HN 0.475 nan 8.230 nan 0.000 0.421 54 L N 5.965 127.267 121.223 0.132 0.000 2.276 54 L HA 0.486 4.824 4.340 -0.003 0.000 0.286 54 L C -0.110 176.922 176.870 0.271 0.000 1.024 54 L CA -0.836 54.125 54.840 0.201 0.000 0.826 54 L CB 0.799 42.775 42.059 -0.138 0.000 1.211 54 L HN 0.467 nan 8.230 nan 0.000 0.422 55 K N 2.847 123.500 120.400 0.422 0.000 2.276 55 K HA 0.186 4.504 4.320 -0.003 0.000 0.283 55 K C 0.162 177.044 176.600 0.471 0.000 1.044 55 K CA -0.366 56.128 56.287 0.345 0.000 0.944 55 K CB 0.764 33.417 32.500 0.255 0.000 1.012 55 K HN 0.493 nan 8.250 nan 0.000 0.472 56 N N 1.188 120.078 118.700 0.318 0.000 2.740 56 N HA -0.222 4.517 4.740 -0.003 0.000 0.248 56 N C 0.209 175.930 175.510 0.351 0.000 1.062 56 N CA 0.452 53.683 53.050 0.302 0.000 0.704 56 N CB -1.796 36.862 38.487 0.286 0.000 0.968 56 N HN 0.615 nan 8.380 nan 0.000 0.547 57 F N 0.275 120.164 119.950 -0.101 0.000 2.186 57 F HA 0.130 4.656 4.527 -0.002 0.000 0.299 57 F C 0.758 176.307 175.800 -0.417 0.000 1.090 57 F CA 1.069 58.638 58.000 -0.717 0.000 1.307 57 F CB 0.289 38.848 39.000 -0.734 0.000 1.019 57 F HN 0.122 nan 8.300 nan 0.000 0.489 58 L N 0.659 121.782 121.223 -0.168 0.000 2.325 58 L HA 0.317 4.655 4.340 -0.003 0.000 0.278 58 L C 0.488 177.327 176.870 -0.052 0.000 1.023 58 L CA -1.020 53.724 54.840 -0.160 0.000 0.811 58 L CB 1.561 43.580 42.059 -0.066 0.000 1.249 58 L HN 0.009 nan 8.230 nan 0.000 0.431 59 S N -0.297 115.365 115.700 -0.063 0.000 2.593 59 S HA 0.076 4.545 4.470 -0.003 0.000 0.269 59 S C 0.496 175.088 174.600 -0.013 0.000 1.334 59 S CA -0.618 57.570 58.200 -0.020 0.000 1.015 59 S CB 1.244 64.425 63.200 -0.033 0.000 0.912 59 S HN 0.590 nan 8.310 nan 0.000 0.541 60 D N 1.375 121.775 120.400 0.000 0.000 2.123 60 D HA -0.085 4.554 4.640 -0.003 0.000 0.196 60 D C 1.807 178.100 176.300 -0.012 0.000 0.992 60 D CA 1.670 55.669 54.000 -0.001 0.000 0.833 60 D CB -0.456 40.345 40.800 0.001 0.000 0.954 60 D HN 0.760 nan 8.370 nan 0.000 0.455 61 E N 0.825 121.015 120.200 -0.017 0.000 2.097 61 E HA -0.175 4.173 4.350 -0.003 0.000 0.196 61 E C 2.016 178.610 176.600 -0.009 0.000 1.000 61 E CA 1.020 57.411 56.400 -0.015 0.000 0.804 61 E CB -0.132 29.552 29.700 -0.028 0.000 0.740 61 E HN 0.436 nan 8.360 nan 0.000 0.454 62 E N -0.321 119.855 120.200 -0.040 0.000 2.051 62 E HA -0.189 4.160 4.350 -0.003 0.000 0.192 62 E C 2.160 178.759 176.600 -0.001 0.000 0.991 62 E CA 1.280 57.649 56.400 -0.053 0.000 0.799 62 E CB -0.208 29.431 29.700 -0.103 0.000 0.748 62 E HN 0.291 nan 8.360 nan 0.000 0.449 63 C N 1.310 120.604 119.300 -0.011 0.000 2.413 63 C HA -0.147 4.311 4.460 -0.003 0.000 0.276 63 C C 2.241 177.207 174.990 -0.040 0.000 1.236 63 C CA 0.751 59.763 59.018 -0.010 0.000 1.735 63 C CB -0.782 26.958 27.740 0.001 0.000 2.031 63 C HN 0.455 nan 8.230 nan 0.000 0.474 64 D N -0.921 119.456 120.400 -0.038 0.000 2.117 64 D HA -0.128 4.511 4.640 -0.003 0.000 0.197 64 D C 1.722 177.986 176.300 -0.061 0.000 0.987 64 D CA 1.161 55.114 54.000 -0.077 0.000 0.829 64 D CB -0.575 40.195 40.800 -0.050 0.000 0.961 64 D HN 0.657 nan 8.370 nan 0.000 0.460 65 Y N 1.335 121.560 120.300 -0.125 0.000 2.128 65 Y HA -0.203 4.345 4.550 -0.003 0.000 0.284 65 Y C 2.221 178.034 175.900 -0.144 0.000 1.154 65 Y CA 1.431 59.456 58.100 -0.126 0.000 1.149 65 Y CB -0.283 38.103 38.460 -0.123 0.000 0.976 65 Y HN -0.090 nan 8.280 nan 0.000 0.505 66 I N -1.109 119.481 120.570 0.034 0.000 2.127 66 I HA -0.350 3.819 4.170 -0.003 0.000 0.241 66 I C 2.257 178.318 176.117 -0.093 0.000 1.075 66 I CA 1.486 62.760 61.300 -0.043 0.000 1.334 66 I CB -0.737 37.270 38.000 0.012 0.000 1.040 66 I HN 0.097 nan 8.210 nan 0.000 0.405 67 V N 0.750 120.543 119.914 -0.201 0.000 2.250 67 V HA -0.300 3.819 4.120 -0.003 0.000 0.250 67 V C 2.501 178.371 176.094 -0.374 0.000 1.060 67 V CA 1.958 63.976 62.300 -0.469 0.000 1.030 67 V CB -0.708 30.618 31.823 -0.828 0.000 0.643 67 V HN 0.429 nan 8.190 nan 0.000 0.445 68 E N -0.242 119.768 120.200 -0.316 0.000 2.150 68 E HA -0.195 4.153 4.350 -0.003 0.000 0.193 68 E C 2.139 178.612 176.600 -0.211 0.000 0.985 68 E CA 0.984 57.229 56.400 -0.258 0.000 0.814 68 E CB -0.224 29.331 29.700 -0.243 0.000 0.752 68 E HN 0.481 nan 8.360 nan 0.000 0.466 69 K N 0.873 121.112 120.400 -0.269 0.000 2.103 69 K HA 0.021 4.340 4.320 -0.003 0.000 0.204 69 K C 1.845 178.548 176.600 0.173 0.000 1.052 69 K CA 1.184 57.380 56.287 -0.152 0.000 0.945 69 K CB -0.220 32.054 32.500 -0.377 0.000 0.722 69 K HN 0.070 nan 8.250 nan 0.000 0.443 70 A N 0.316 123.280 122.820 0.241 0.000 1.930 70 A HA -0.051 4.267 4.320 -0.003 0.000 0.215 70 A C 2.093 179.784 177.584 0.178 0.000 1.176 70 A CA 1.016 53.226 52.037 0.288 0.000 0.632 70 A CB -0.448 18.771 19.000 0.365 0.000 0.819 70 A HN 0.265 nan 8.150 nan 0.000 0.445 71 R N 0.161 120.733 120.500 0.121 0.000 2.136 71 R HA -0.171 4.167 4.340 -0.003 0.000 0.242 71 R C -0.686 175.684 176.300 0.117 0.000 1.131 71 R CA 2.256 58.442 56.100 0.144 0.000 0.937 71 R CB -1.375 28.934 30.300 0.015 0.000 0.863 71 R HN 0.456 nan 8.270 nan 0.000 0.435 72 P HA -0.052 nan 4.420 nan 0.000 0.228 72 P C -0.399 176.933 177.300 0.054 0.000 1.151 72 P CA 1.173 64.304 63.100 0.053 0.000 0.770 72 P CB 0.117 31.837 31.700 0.033 0.000 0.786 95 S N 1.861 117.530 115.700 -0.052 0.000 2.632 95 S HA 0.686 5.154 4.470 -0.003 0.000 0.267 95 S C 0.516 175.053 174.600 -0.106 0.000 1.276 95 S CA 0.038 58.161 58.200 -0.127 0.000 0.998 95 S CB 1.141 64.089 63.200 -0.421 0.000 0.953 95 S HN 0.835 nan 8.310 nan 0.000 0.547 96 T N -1.987 112.519 114.554 -0.080 0.000 2.944 96 T HA 0.838 5.186 4.350 -0.003 0.000 0.284 96 T C 0.210 174.856 174.700 -0.089 0.000 1.010 96 T CA -0.380 61.693 62.100 -0.046 0.000 1.025 96 T CB 1.154 70.055 68.868 0.054 0.000 1.079 96 T HN 1.290 nan 8.240 nan 0.000 0.516 97 G N -0.880 107.905 108.800 -0.025 0.000 2.623 97 G HA2 0.593 4.552 3.960 -0.003 0.000 0.290 97 G HA3 0.593 4.552 3.960 -0.003 0.000 0.290 97 G C -1.234 173.689 174.900 0.039 0.000 1.437 97 G CA -0.458 44.644 45.100 0.002 0.000 0.798 97 G HN 0.938 nan 8.290 nan 0.000 0.488 98 T N -0.842 113.738 114.554 0.043 0.000 2.769 98 T HA 0.608 4.956 4.350 -0.003 0.000 0.306 98 T C -2.246 172.456 174.700 0.003 0.000 1.400 98 T CA -0.513 61.587 62.100 0.001 0.000 1.007 98 T CB 1.568 70.366 68.868 -0.115 0.000 1.392 98 T HN 0.583 nan 8.240 nan 0.000 0.500 99 W N 3.106 124.249 121.300 -0.262 0.000 2.785 99 W HA 0.637 5.296 4.660 -0.002 0.000 0.333 99 W C -2.016 174.274 176.519 -0.382 0.000 1.062 99 W CA -1.034 56.195 57.345 -0.193 0.000 1.233 99 W CB 1.715 31.150 29.460 -0.041 0.000 1.413 99 W HN 0.571 nan 8.180 nan 0.000 0.489 100 F N 2.802 122.817 119.950 0.109 0.000 2.420 100 F HA 0.522 5.048 4.527 -0.002 0.000 0.342 100 F C 0.955 176.910 175.800 0.259 0.000 1.113 100 F CA -0.647 57.440 58.000 0.145 0.000 1.059 100 F CB 0.961 39.985 39.000 0.040 0.000 1.128 100 F HN 0.315 nan 8.300 nan 0.000 0.475 101 A N 3.356 126.426 122.820 0.417 0.000 2.445 101 A HA 0.201 4.519 4.320 -0.003 0.000 0.242 101 A C 0.311 178.050 177.584 0.258 0.000 1.075 101 A CA -0.606 51.629 52.037 0.330 0.000 0.777 101 A CB 0.105 19.235 19.000 0.217 0.000 1.013 101 A HN 0.802 nan 8.150 nan 0.000 0.493 102 K N 1.155 121.688 120.400 0.223 0.000 2.447 102 K HA 0.295 4.614 4.320 -0.003 0.000 0.281 102 K C 1.146 177.806 176.600 0.100 0.000 1.031 102 K CA 1.097 57.475 56.287 0.151 0.000 1.019 102 K CB -0.249 32.336 32.500 0.142 0.000 0.918 102 K HN 1.649 nan 8.250 nan 0.000 0.476 103 G N 3.146 111.986 108.800 0.067 0.000 2.159 103 G HA2 -0.333 3.626 3.960 -0.003 0.000 0.256 103 G HA3 -0.333 3.626 3.960 -0.003 0.000 0.256 103 G C 0.666 175.595 174.900 0.050 0.000 0.977 103 G CA 0.593 45.715 45.100 0.037 0.000 0.652 103 G HN 0.849 nan 8.290 nan 0.000 0.531 104 E N 0.079 120.332 120.200 0.088 0.000 2.077 104 E HA -0.096 4.253 4.350 -0.003 0.000 0.193 104 E C 0.677 177.322 176.600 0.075 0.000 0.989 104 E CA 1.137 57.602 56.400 0.108 0.000 0.800 104 E CB 0.044 29.862 29.700 0.197 0.000 0.746 104 E HN 0.547 nan 8.360 nan 0.000 0.452 105 D N -0.847 119.575 120.400 0.037 0.000 2.362 105 D HA 0.038 4.677 4.640 -0.003 0.000 0.247 105 D C 0.735 177.017 176.300 -0.030 0.000 1.050 105 D CA 0.182 54.185 54.000 0.006 0.000 0.839 105 D CB 1.949 42.718 40.800 -0.051 0.000 1.283 105 D HN 0.117 nan 8.370 nan 0.000 0.477 106 S N 2.185 117.866 115.700 -0.032 0.000 2.368 106 S HA -0.122 4.346 4.470 -0.003 0.000 0.224 106 S C 1.967 176.488 174.600 -0.132 0.000 1.029 106 S CA 1.000 59.160 58.200 -0.065 0.000 0.988 106 S CB -0.470 62.698 63.200 -0.052 0.000 0.838 106 S HN 0.382 nan 8.310 nan 0.000 0.462 107 V N 2.444 122.224 119.914 -0.224 0.000 2.295 107 V HA -0.107 4.012 4.120 -0.003 0.000 0.246 107 V C 2.506 178.427 176.094 -0.289 0.000 1.049 107 V CA 1.864 63.931 62.300 -0.388 0.000 1.024 107 V CB -0.863 30.392 31.823 -0.946 0.000 0.648 107 V HN 0.473 nan 8.190 nan 0.000 0.447 108 I N 0.173 120.614 120.570 -0.215 0.000 2.286 108 I HA -0.218 3.951 4.170 -0.003 0.000 0.248 108 I C 2.572 178.621 176.117 -0.114 0.000 1.115 108 I CA 1.466 62.669 61.300 -0.161 0.000 1.392 108 I CB -0.444 37.441 38.000 -0.192 0.000 1.065 108 I HN 0.231 nan 8.210 nan 0.000 0.418 109 S N 0.423 116.066 115.700 -0.095 0.000 2.370 109 S HA -0.243 4.226 4.470 -0.003 0.000 0.226 109 S C 2.017 176.574 174.600 -0.072 0.000 1.033 109 S CA 1.406 59.567 58.200 -0.065 0.000 1.011 109 S CB -0.242 62.927 63.200 -0.051 0.000 0.852 109 S HN 0.367 nan 8.310 nan 0.000 0.457 110 K N 0.884 121.227 120.400 -0.095 0.000 2.063 110 K HA -0.078 4.241 4.320 -0.003 0.000 0.208 110 K C 1.921 178.459 176.600 -0.103 0.000 1.048 110 K CA 1.350 57.579 56.287 -0.095 0.000 0.928 110 K CB -0.274 32.155 32.500 -0.119 0.000 0.713 110 K HN 0.316 nan 8.250 nan 0.000 0.442 111 I N 1.068 121.563 120.570 -0.125 0.000 2.226 111 I HA -0.264 3.904 4.170 -0.003 0.000 0.245 111 I C 2.031 178.120 176.117 -0.047 0.000 1.100 111 I CA 1.422 62.643 61.300 -0.131 0.000 1.374 111 I CB -0.242 37.677 38.000 -0.135 0.000 1.057 111 I HN 0.244 nan 8.210 nan 0.000 0.413 112 E N 0.951 121.135 120.200 -0.027 0.000 2.110 112 E HA -0.238 4.111 4.350 -0.003 0.000 0.193 112 E C 2.128 178.726 176.600 -0.002 0.000 0.988 112 E CA 1.087 57.495 56.400 0.014 0.000 0.804 112 E CB -0.079 29.622 29.700 0.001 0.000 0.745 112 E HN 0.458 nan 8.360 nan 0.000 0.458 113 K N 0.659 121.044 120.400 -0.026 0.000 2.057 113 K HA -0.149 4.170 4.320 -0.003 0.000 0.207 113 K C 2.259 178.897 176.600 0.063 0.000 1.049 113 K CA 0.980 57.264 56.287 -0.005 0.000 0.931 113 K CB -0.127 32.367 32.500 -0.008 0.000 0.714 113 K HN -0.025 nan 8.250 nan 0.000 0.440 114 R N 0.927 121.449 120.500 0.037 0.000 2.105 114 R HA -0.135 4.204 4.340 -0.003 0.000 0.239 114 R C 2.035 178.478 176.300 0.238 0.000 1.135 114 R CA 1.216 57.354 56.100 0.064 0.000 0.967 114 R CB -0.118 30.082 30.300 -0.167 0.000 0.861 114 R HN 0.010 nan 8.270 nan 0.000 0.442 115 V N 0.841 120.922 119.914 0.278 0.000 2.307 115 V HA -0.201 3.917 4.120 -0.003 0.000 0.245 115 V C 2.495 178.773 176.094 0.307 0.000 1.045 115 V CA 1.814 64.305 62.300 0.319 0.000 1.024 115 V CB -0.722 31.243 31.823 0.236 0.000 0.651 115 V HN 0.519 nan 8.190 nan 0.000 0.449 116 A N -0.529 122.466 122.820 0.291 0.000 1.892 116 A HA -0.338 3.981 4.320 -0.003 0.000 0.218 116 A C 2.175 180.039 177.584 0.466 0.000 1.188 116 A CA 2.293 54.500 52.037 0.284 0.000 0.631 116 A CB -0.556 18.382 19.000 -0.104 0.000 0.822 116 A HN 0.644 nan 8.150 nan 0.000 0.447 117 Q N -1.115 118.918 119.800 0.389 0.000 2.084 117 Q HA -0.095 4.244 4.340 -0.003 0.000 0.202 117 Q C 2.140 178.265 176.000 0.207 0.000 0.978 117 Q CA 1.486 57.461 55.803 0.286 0.000 0.844 117 Q CB -0.388 28.469 28.738 0.199 0.000 0.898 117 Q HN 0.505 nan 8.270 nan 0.000 0.426 118 V N 1.228 121.286 119.914 0.240 0.000 2.453 118 V HA -0.113 4.005 4.120 -0.003 0.000 0.247 118 V C 1.358 177.520 176.094 0.113 0.000 1.048 118 V CA 1.605 64.026 62.300 0.201 0.000 1.049 118 V CB -0.282 31.697 31.823 0.260 0.000 0.672 118 V HN 0.545 nan 8.190 nan 0.000 0.457 122 P HA 0.173 nan 4.420 nan 0.000 0.270 122 P C 0.739 177.790 177.300 -0.416 0.000 1.223 122 P CA -0.167 62.502 63.100 -0.719 0.000 0.785 122 P CB 1.227 32.646 31.700 -0.468 0.000 0.923 123 L N 0.781 121.663 121.223 -0.569 0.000 2.265 123 L HA -0.175 4.163 4.340 -0.003 0.000 0.215 123 L C 2.466 179.215 176.870 -0.202 0.000 1.117 123 L CA 1.312 55.828 54.840 -0.540 0.000 0.782 123 L CB -0.790 41.023 42.059 -0.410 0.000 0.914 123 L HN 0.488 nan 8.230 nan 0.000 0.441 124 E N -0.204 119.924 120.200 -0.120 0.000 2.265 124 E HA -0.222 4.126 4.350 -0.003 0.000 0.196 124 E C 0.956 177.586 176.600 0.050 0.000 0.996 124 E CA 1.239 57.622 56.400 -0.028 0.000 0.832 124 E CB -0.495 29.184 29.700 -0.034 0.000 0.756 124 E HN 0.497 nan 8.360 nan 0.000 0.491 125 N N 0.166 118.946 118.700 0.133 0.000 2.412 125 N HA 0.026 4.765 4.740 -0.003 0.000 0.184 125 N C -0.152 175.531 175.510 0.287 0.000 1.101 125 N CA 0.266 53.437 53.050 0.202 0.000 0.881 125 N CB 0.010 38.625 38.487 0.214 0.000 0.969 125 N HN 0.364 nan 8.380 nan 0.000 0.459 126 H N 0.338 119.457 119.070 0.081 0.000 2.472 126 H HA 0.232 4.786 4.556 -0.003 0.000 0.335 126 H C 0.057 175.484 175.328 0.164 0.000 1.136 126 H CA -0.495 55.631 56.048 0.130 0.000 1.264 126 H CB 1.500 31.302 29.762 0.067 0.000 1.486 126 H HN 0.104 nan 8.280 nan 0.000 0.517 127 E N 0.882 121.298 120.200 0.359 0.000 2.622 127 E HA 0.158 4.506 4.350 -0.003 0.000 0.255 127 E C 0.769 177.589 176.600 0.367 0.000 1.313 127 E CA -0.638 56.000 56.400 0.396 0.000 1.011 127 E CB 0.738 30.789 29.700 0.585 0.000 1.173 127 E HN 0.677 nan 8.360 nan 0.000 0.601 128 G N -0.083 109.013 108.800 0.492 0.000 2.481 128 G HA2 0.277 4.235 3.960 -0.003 0.000 0.251 128 G HA3 0.277 4.235 3.960 -0.003 0.000 0.251 128 G C -0.991 173.947 174.900 0.062 0.000 1.492 128 G CA -0.299 45.022 45.100 0.369 0.000 1.060 128 G HN 0.236 nan 8.290 nan 0.000 0.553 129 L N -0.948 120.114 121.223 -0.268 0.000 2.381 129 L HA 0.444 4.783 4.340 -0.003 0.000 0.274 129 L C -0.256 176.046 176.870 -0.946 0.000 0.988 129 L CA -0.560 54.014 54.840 -0.443 0.000 0.824 129 L CB 2.163 44.163 42.059 -0.098 0.000 1.263 129 L HN 0.574 nan 8.230 nan 0.000 0.410 130 Q N 3.933 123.111 119.800 -1.038 0.000 2.290 130 Q HA 0.582 4.920 4.340 -0.003 0.000 0.259 130 Q C -1.763 174.049 176.000 -0.313 0.000 0.941 130 Q CA -0.660 54.606 55.803 -0.895 0.000 0.912 130 Q CB 1.665 29.935 28.738 -0.780 0.000 1.244 130 Q HN 0.595 nan 8.270 nan 0.000 0.441 131 V N 6.059 125.902 119.914 -0.118 0.000 2.417 131 V HA 0.463 4.581 4.120 -0.003 0.000 0.291 131 V C -0.225 175.893 176.094 0.041 0.000 1.024 131 V CA -0.602 61.728 62.300 0.049 0.000 0.861 131 V CB 1.450 33.399 31.823 0.211 0.000 0.985 131 V HN 0.746 nan 8.190 nan 0.000 0.436 132 L N 4.330 125.562 121.223 0.015 0.000 2.342 132 L HA 0.632 4.971 4.340 -0.003 0.000 0.271 132 L C -0.429 176.278 176.870 -0.270 0.000 1.008 132 L CA -0.618 54.123 54.840 -0.166 0.000 0.818 132 L CB 2.039 43.922 42.059 -0.292 0.000 1.296 132 L HN 0.676 nan 8.230 nan 0.000 0.427 133 H N 1.813 120.473 119.070 -0.683 0.000 2.658 133 H HA 0.365 4.920 4.556 -0.002 0.000 0.337 133 H C -1.619 173.265 175.328 -0.740 0.000 1.009 133 H CA -0.614 54.829 56.048 -1.007 0.000 1.231 133 H CB 1.336 30.075 29.762 -1.707 0.000 1.508 133 H HN 0.442 nan 8.280 nan 0.000 0.517 134 Y N 3.284 123.214 120.300 -0.616 0.000 2.310 134 Y HA 0.192 4.740 4.550 -0.003 0.000 0.326 134 Y C 0.223 175.674 175.900 -0.749 0.000 1.151 134 Y CA -0.181 57.649 58.100 -0.450 0.000 1.195 134 Y CB 0.881 39.223 38.460 -0.196 0.000 1.210 134 Y HN 0.679 nan 8.280 nan 0.000 0.483 153 A N 0.252 122.992 122.820 -0.132 0.000 3.106 153 A HA 0.704 5.022 4.320 -0.003 0.000 0.227 153 A C 0.587 178.228 177.584 0.095 0.000 0.920 153 A CA 0.100 52.152 52.037 0.024 0.000 1.088 153 A CB -0.266 18.744 19.000 0.018 0.000 1.233 153 A HN 0.120 nan 8.150 nan 0.000 0.503 154 G N 0.196 109.099 108.800 0.171 0.000 2.557 154 G HA2 0.520 4.479 3.960 -0.003 0.000 0.292 154 G HA3 0.520 4.479 3.960 -0.003 0.000 0.292 154 G C -0.790 174.190 174.900 0.132 0.000 1.237 154 G CA -1.170 44.017 45.100 0.145 0.000 0.978 154 G HN 0.070 nan 8.290 nan 0.000 0.498 155 P HA -0.220 nan 4.420 nan 0.000 0.216 155 P C 1.412 178.717 177.300 0.008 0.000 1.157 155 P CA 2.045 65.169 63.100 0.041 0.000 0.880 155 P CB -0.015 31.698 31.700 0.021 0.000 0.791 156 E N -0.940 119.235 120.200 -0.042 0.000 2.160 156 E HA -0.215 4.133 4.350 -0.003 0.000 0.195 156 E C 1.745 178.189 176.600 -0.259 0.000 0.991 156 E CA 1.076 57.374 56.400 -0.169 0.000 0.810 156 E CB -1.004 28.539 29.700 -0.262 0.000 0.742 156 E HN 0.460 nan 8.360 nan 0.000 0.466 157 H N -0.250 118.791 119.070 -0.047 0.000 2.539 157 H HA 0.185 4.739 4.556 -0.003 0.000 0.269 157 H C 1.181 176.393 175.328 -0.193 0.000 0.980 157 H CA 0.666 56.653 56.048 -0.102 0.000 1.152 157 H CB 1.074 30.816 29.762 -0.033 0.000 1.407 157 H HN 0.469 nan 8.280 nan 0.000 0.564 158 G N 0.654 109.459 108.800 0.008 0.000 2.132 158 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.234 158 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.234 158 G C 0.879 175.902 174.900 0.205 0.000 0.989 158 G CA 0.421 45.546 45.100 0.042 0.000 0.676 158 G HN 0.883 nan 8.290 nan 0.000 0.522 159 G N -0.863 108.060 108.800 0.204 0.000 2.601 159 G HA2 -0.040 3.919 3.960 -0.003 0.000 0.252 159 G HA3 -0.040 3.919 3.960 -0.003 0.000 0.252 159 G C 0.092 175.139 174.900 0.245 0.000 1.294 159 G CA 0.330 45.544 45.100 0.190 0.000 0.912 159 G HN 1.126 nan 8.290 nan 0.000 0.574 160 Q N 0.609 120.479 119.800 0.117 0.000 2.395 160 Q HA 0.210 4.549 4.340 -0.003 0.000 0.271 160 Q C 1.106 177.036 176.000 -0.116 0.000 1.026 160 Q CA 0.188 56.002 55.803 0.019 0.000 0.900 160 Q CB 0.423 29.171 28.738 0.017 0.000 1.266 160 Q HN 0.523 nan 8.270 nan 0.000 0.430 161 R N 0.601 120.911 120.500 -0.317 0.000 2.537 161 R HA 0.037 4.375 4.340 -0.003 0.000 0.280 161 R C 0.927 177.140 176.300 -0.145 0.000 1.058 161 R CA -0.098 55.741 56.100 -0.435 0.000 1.057 161 R CB 0.561 30.631 30.300 -0.384 0.000 0.973 161 R HN 0.439 nan 8.270 nan 0.000 0.438 162 V N 3.417 123.271 119.914 -0.100 0.000 3.359 162 V HA 0.163 4.282 4.120 -0.003 0.000 0.245 162 V C -0.244 175.815 176.094 -0.058 0.000 1.247 162 V CA 0.559 62.862 62.300 0.005 0.000 1.145 162 V CB 1.222 33.091 31.823 0.077 0.000 0.906 162 V HN 0.379 nan 8.190 nan 0.000 0.464 163 V N 0.782 120.583 119.914 -0.188 0.000 2.656 163 V HA 0.593 4.712 4.120 -0.003 0.000 0.307 163 V C -0.021 175.831 176.094 -0.403 0.000 1.051 163 V CA -0.264 61.792 62.300 -0.405 0.000 0.893 163 V CB 1.811 33.343 31.823 -0.486 0.000 0.999 163 V HN 0.390 nan 8.190 nan 0.000 0.426 169 L N 1.403 122.778 121.223 0.253 0.000 2.529 169 L HA 0.186 4.524 4.340 -0.003 0.000 0.223 169 L C 0.549 177.502 176.870 0.138 0.000 1.113 169 L CA 0.893 55.832 54.840 0.165 0.000 0.861 169 L CB 0.107 42.261 42.059 0.158 0.000 1.012 169 L HN 0.767 nan 8.230 nan 0.000 0.461 170 T N -4.806 109.868 114.554 0.201 0.000 2.843 170 T HA 0.369 4.718 4.350 -0.003 0.000 0.302 170 T C -0.298 174.479 174.700 0.128 0.000 1.232 170 T CA -0.621 61.567 62.100 0.147 0.000 1.009 170 T CB 2.109 71.096 68.868 0.198 0.000 1.254 170 T HN -0.253 nan 8.240 nan 0.000 0.504 171 T N 1.679 116.277 114.554 0.073 0.000 2.806 171 T HA 0.580 4.928 4.350 -0.003 0.000 0.290 171 T C -0.282 174.431 174.700 0.022 0.000 0.966 171 T CA -0.493 61.622 62.100 0.024 0.000 1.060 171 T CB 0.887 69.759 68.868 0.007 0.000 0.927 171 T HN 0.613 nan 8.240 nan 0.000 0.485 172 V N 4.406 124.308 119.914 -0.019 0.000 2.384 172 V HA 0.233 4.352 4.120 -0.003 0.000 0.287 172 V C 1.058 177.124 176.094 -0.047 0.000 1.020 172 V CA -0.691 61.599 62.300 -0.016 0.000 0.850 172 V CB 1.575 33.387 31.823 -0.019 0.000 0.987 172 V HN 0.834 nan 8.190 nan 0.000 0.436 173 E N 2.731 122.912 120.200 -0.032 0.000 2.047 173 E HA -0.045 4.304 4.350 -0.003 0.000 0.191 173 E C 0.590 177.154 176.600 -0.060 0.000 0.987 173 E CA 0.846 57.218 56.400 -0.047 0.000 0.799 173 E CB 0.561 30.244 29.700 -0.028 0.000 0.752 173 E HN 0.777 nan 8.360 nan 0.000 0.449 174 E N -0.726 119.449 120.200 -0.042 0.000 2.275 174 E HA 0.428 4.776 4.350 -0.003 0.000 0.270 174 E C -0.159 176.425 176.600 -0.026 0.000 0.882 174 E CA 0.027 56.404 56.400 -0.039 0.000 0.758 174 E CB 1.695 31.379 29.700 -0.027 0.000 1.195 174 E HN 0.169 nan 8.360 nan 0.000 0.419 175 G N 2.104 110.893 108.800 -0.019 0.000 2.645 175 G HA2 -0.126 3.833 3.960 -0.003 0.000 0.239 175 G HA3 -0.126 3.833 3.960 -0.003 0.000 0.239 175 G C 0.731 175.613 174.900 -0.030 0.000 1.331 175 G CA -0.042 45.053 45.100 -0.008 0.000 0.890 175 G HN 1.549 nan 8.290 nan 0.000 0.572 176 G N -1.269 107.500 108.800 -0.050 0.000 2.168 176 G HA2 -0.089 3.869 3.960 -0.003 0.000 0.257 176 G HA3 -0.089 3.869 3.960 -0.003 0.000 0.257 176 G C 0.233 175.079 174.900 -0.089 0.000 0.997 176 G CA 1.678 46.718 45.100 -0.100 0.000 0.708 176 G HN 1.323 nan 8.290 nan 0.000 0.520 177 E N 0.803 120.985 120.200 -0.030 0.000 2.383 177 E HA 0.463 4.812 4.350 -0.003 0.000 0.264 177 E C 0.808 177.417 176.600 0.015 0.000 1.050 177 E CA 0.333 56.743 56.400 0.017 0.000 0.896 177 E CB 0.503 30.279 29.700 0.125 0.000 0.982 177 E HN 0.164 nan 8.360 nan 0.000 0.424 178 T N 1.706 116.306 114.554 0.077 0.000 2.870 178 T HA 0.258 4.606 4.350 -0.003 0.000 0.300 178 T C -0.502 174.223 174.700 0.041 0.000 0.989 178 T CA -0.366 61.803 62.100 0.116 0.000 1.139 178 T CB 0.580 69.585 68.868 0.229 0.000 0.920 178 T HN 0.178 nan 8.240 nan 0.000 0.537 179 V N 4.970 124.893 119.914 0.015 0.000 2.735 179 V HA 0.656 4.775 4.120 -0.003 0.000 0.310 179 V C -1.465 174.598 176.094 -0.052 0.000 1.061 179 V CA -0.968 61.305 62.300 -0.046 0.000 0.913 179 V CB 1.737 33.527 31.823 -0.054 0.000 1.005 179 V HN 0.739 nan 8.190 nan 0.000 0.428 180 L N 8.033 129.191 121.223 -0.107 0.000 2.433 180 L HA 0.505 4.844 4.340 -0.003 0.000 0.256 180 L C -1.951 174.858 176.870 -0.103 0.000 1.063 180 L CA -1.037 53.731 54.840 -0.118 0.000 0.922 180 L CB 1.703 43.634 42.059 -0.212 0.000 1.238 180 L HN 0.449 nan 8.230 nan 0.000 0.466 181 P HA -0.004 nan 4.420 nan 0.000 0.223 181 P C 0.640 177.906 177.300 -0.056 0.000 1.151 181 P CA 0.916 63.977 63.100 -0.064 0.000 0.787 181 P CB 0.298 31.971 31.700 -0.045 0.000 0.788 182 N N -0.791 117.880 118.700 -0.048 0.000 2.280 182 N HA 0.145 4.884 4.740 -0.003 0.000 0.192 182 N C 0.552 176.038 175.510 -0.041 0.000 1.109 182 N CA -0.079 52.951 53.050 -0.034 0.000 0.855 182 N CB -0.369 38.109 38.487 -0.015 0.000 0.974 182 N HN 0.033 nan 8.380 nan 0.000 0.482 183 A N 0.719 123.499 122.820 -0.067 0.000 2.547 183 A HA -0.048 4.270 4.320 -0.003 0.000 0.233 183 A C 1.480 179.031 177.584 -0.054 0.000 1.067 183 A CA -0.057 51.936 52.037 -0.073 0.000 0.763 183 A CB 0.332 19.262 19.000 -0.116 0.000 1.007 183 A HN 0.345 nan 8.150 nan 0.000 0.506 184 E N 0.209 120.387 120.200 -0.036 0.000 2.110 184 E HA -0.147 4.201 4.350 -0.003 0.000 0.193 184 E C 0.186 176.765 176.600 -0.035 0.000 0.988 184 E CA 1.195 57.584 56.400 -0.019 0.000 0.804 184 E CB 0.034 29.742 29.700 0.013 0.000 0.745 184 E HN 0.752 nan 8.360 nan 0.000 0.458 185 Q N 0.050 119.814 119.800 -0.060 0.000 2.331 185 Q HA 0.340 4.678 4.340 -0.003 0.000 0.272 185 Q C -1.409 174.518 176.000 -0.120 0.000 1.062 185 Q CA -0.597 55.161 55.803 -0.075 0.000 0.806 185 Q CB 2.443 31.146 28.738 -0.057 0.000 1.312 185 Q HN -0.100 nan 8.270 nan 0.000 0.431 186 K N 0.656 120.978 120.400 -0.130 0.000 2.087 186 K HA 0.460 4.778 4.320 -0.003 0.000 0.255 186 K C -0.070 176.382 176.600 -0.246 0.000 0.988 186 K CA -0.665 55.508 56.287 -0.190 0.000 0.915 186 K CB 1.270 33.674 32.500 -0.160 0.000 1.043 186 K HN 0.437 nan 8.250 nan 0.000 0.457 187 V N -1.096 118.571 119.914 -0.412 0.000 2.881 187 V HA 0.549 4.667 4.120 -0.003 0.000 0.303 187 V C -0.013 175.821 176.094 -0.434 0.000 1.070 187 V CA -0.285 61.656 62.300 -0.598 0.000 1.074 187 V CB 1.042 31.996 31.823 -1.448 0.000 1.012 187 V HN 0.974 nan 8.190 nan 0.000 0.482 188 T N -0.577 113.836 114.554 -0.235 0.000 2.816 188 T HA 0.872 5.220 4.350 -0.003 0.000 0.299 188 T C 0.179 175.014 174.700 0.225 0.000 1.230 188 T CA -0.046 62.047 62.100 -0.013 0.000 1.007 188 T CB 1.081 69.945 68.868 -0.007 0.000 1.289 188 T HN 2.678 nan 8.240 nan 0.000 0.508 193 S N 0.591 116.424 115.700 0.222 0.000 2.617 193 S HA 0.196 4.664 4.470 -0.003 0.000 0.259 193 S C 0.923 175.580 174.600 0.095 0.000 1.301 193 S CA -0.092 58.175 58.200 0.112 0.000 0.984 193 S CB 1.261 64.501 63.200 0.067 0.000 0.954 193 S HN 0.526 nan 8.310 nan 0.000 0.572 194 E N -0.102 120.129 120.200 0.050 0.000 2.106 194 E HA -0.089 4.260 4.350 -0.003 0.000 0.192 194 E C 2.214 178.818 176.600 0.007 0.000 0.984 194 E CA 1.047 57.463 56.400 0.027 0.000 0.806 194 E CB -1.009 28.700 29.700 0.016 0.000 0.750 194 E HN 0.772 nan 8.360 nan 0.000 0.458 195 c N 1.203 119.807 118.600 0.007 0.000 2.413 195 c HA -0.037 4.532 4.570 -0.003 0.000 0.276 195 c C 2.847 176.922 174.090 -0.024 0.000 1.248 195 c CA 1.377 57.700 56.329 -0.009 0.000 1.742 195 c CB -0.953 41.553 42.510 -0.007 0.000 2.017 195 c HN 0.435 nan 8.230 nan 0.000 0.481 196 A N -0.096 122.723 122.820 -0.002 0.000 2.015 196 A HA -0.094 4.225 4.320 -0.003 0.000 0.219 196 A C 2.139 179.627 177.584 -0.160 0.000 1.163 196 A CA 1.514 53.527 52.037 -0.039 0.000 0.646 196 A CB -0.539 18.530 19.000 0.115 0.000 0.806 196 A HN 0.781 nan 8.150 nan 0.000 0.448 197 K N -0.486 119.851 120.400 -0.105 0.000 2.486 197 K HA 0.056 4.374 4.320 -0.003 0.000 0.194 197 K C 1.641 178.161 176.600 -0.133 0.000 1.033 197 K CA 0.238 56.434 56.287 -0.151 0.000 1.004 197 K CB 0.016 32.476 32.500 -0.068 0.000 0.798 197 K HN 0.342 nan 8.250 nan 0.000 0.495 198 R N 0.128 120.565 120.500 -0.106 0.000 2.307 198 R HA 0.049 4.387 4.340 -0.003 0.000 0.199 198 R C 0.822 177.058 176.300 -0.107 0.000 1.000 198 R CA 0.459 56.507 56.100 -0.087 0.000 1.023 198 R CB 0.495 30.759 30.300 -0.060 0.000 0.908 198 R HN 0.173 nan 8.270 nan 0.000 0.473 199 G N 0.085 108.794 108.800 -0.153 0.000 2.706 199 G HA2 0.294 4.252 3.960 -0.003 0.000 0.307 199 G HA3 0.294 4.252 3.960 -0.003 0.000 0.307 199 G C -1.765 172.991 174.900 -0.240 0.000 1.307 199 G CA -0.852 44.150 45.100 -0.163 0.000 0.790 199 G HN 0.039 nan 8.290 nan 0.000 0.503 200 L N 0.708 121.796 121.223 -0.224 0.000 2.426 200 L HA 0.711 5.049 4.340 -0.003 0.000 0.271 200 L C 0.392 177.089 176.870 -0.289 0.000 1.169 200 L CA 0.408 55.084 54.840 -0.273 0.000 0.836 200 L CB 0.643 42.571 42.059 -0.219 0.000 1.112 200 L HN 1.205 nan 8.230 nan 0.000 0.465 201 A N 4.241 126.826 122.820 -0.393 0.000 2.556 201 A HA 0.853 5.172 4.320 -0.003 0.000 0.294 201 A C -1.582 175.965 177.584 -0.062 0.000 1.091 201 A CA -0.572 51.302 52.037 -0.271 0.000 0.704 201 A CB 1.814 20.603 19.000 -0.351 0.000 1.300 201 A HN 0.588 nan 8.150 nan 0.000 0.406 202 V N 1.821 121.822 119.914 0.146 0.000 2.686 202 V HA 0.372 4.490 4.120 -0.003 0.000 0.306 202 V C -0.718 175.447 176.094 0.118 0.000 1.065 202 V CA -1.015 61.416 62.300 0.217 0.000 0.894 202 V CB 2.113 34.039 31.823 0.170 0.000 1.004 202 V HN 0.834 nan 8.190 nan 0.000 0.424 203 K N 4.125 124.544 120.400 0.032 0.000 2.297 203 K HA 0.353 4.672 4.320 -0.003 0.000 0.286 203 K C -2.648 173.685 176.600 -0.445 0.000 1.053 203 K CA -1.741 54.445 56.287 -0.168 0.000 0.940 203 K CB 1.177 33.541 32.500 -0.227 0.000 1.019 203 K HN 0.333 nan 8.250 nan 0.000 0.475 204 P HA 0.136 nan 4.420 nan 0.000 0.266 204 P C -0.496 176.576 177.300 -0.380 0.000 1.215 204 P CA 0.353 62.935 63.100 -0.862 0.000 0.763 204 P CB 0.273 31.733 31.700 -0.399 0.000 0.806 205 I N 2.759 123.171 120.570 -0.264 0.000 2.466 205 I HA 0.268 4.436 4.170 -0.003 0.000 0.289 205 I C 0.599 176.773 176.117 0.093 0.000 1.026 205 I CA -1.231 60.046 61.300 -0.038 0.000 1.078 205 I CB 1.988 39.977 38.000 -0.019 0.000 1.249 205 I HN 0.156 nan 8.210 nan 0.000 0.429 206 K N 4.581 125.032 120.400 0.084 0.000 2.473 206 K HA 0.125 4.444 4.320 -0.003 0.000 0.277 206 K C 1.057 177.724 176.600 0.112 0.000 1.052 206 K CA 1.495 57.845 56.287 0.106 0.000 1.114 206 K CB 0.073 32.611 32.500 0.064 0.000 0.869 206 K HN 0.953 nan 8.250 nan 0.000 0.481 207 G N 3.292 112.171 108.800 0.132 0.000 2.254 207 G HA2 -0.217 3.742 3.960 -0.003 0.000 0.225 207 G HA3 -0.217 3.742 3.960 -0.003 0.000 0.225 207 G C -0.259 174.734 174.900 0.155 0.000 1.003 207 G CA 0.074 45.243 45.100 0.115 0.000 0.622 207 G HN 0.687 nan 8.290 nan 0.000 0.507 208 D N 1.248 121.770 120.400 0.205 0.000 2.362 208 D HA 0.646 5.284 4.640 -0.003 0.000 0.242 208 D C 0.495 176.906 176.300 0.185 0.000 1.132 208 D CA 1.171 55.309 54.000 0.230 0.000 0.907 208 D CB 1.404 42.367 40.800 0.272 0.000 1.195 208 D HN 0.959 nan 8.370 nan 0.000 0.429 209 A N 1.383 124.227 122.820 0.041 0.000 2.398 209 A HA 0.534 4.852 4.320 -0.003 0.000 0.301 209 A C -0.926 176.573 177.584 -0.142 0.000 1.041 209 A CA -0.661 51.260 52.037 -0.193 0.000 0.711 209 A CB 1.057 19.771 19.000 -0.475 0.000 1.240 209 A HN 0.438 nan 8.150 nan 0.000 0.420 213 Y N 1.125 121.573 120.300 0.246 0.000 2.320 213 Y HA 0.500 5.048 4.550 -0.003 0.000 0.334 213 Y C 1.153 177.190 175.900 0.227 0.000 1.055 213 Y CA -0.153 58.043 58.100 0.159 0.000 1.143 213 Y CB 1.956 40.517 38.460 0.168 0.000 1.193 213 Y HN 0.793 nan 8.280 nan 0.000 0.477 214 S N 2.574 118.430 115.700 0.260 0.000 2.524 214 S HA 0.268 4.736 4.470 -0.003 0.000 0.216 214 S C 0.122 174.833 174.600 0.186 0.000 0.987 214 S CA 0.098 58.437 58.200 0.232 0.000 0.909 214 S CB -0.029 63.257 63.200 0.144 0.000 0.781 214 S HN 0.404 nan 8.310 nan 0.000 0.521 215 L N 1.492 122.837 121.223 0.203 0.000 2.354 215 L HA 0.519 4.857 4.340 -0.003 0.000 0.269 215 L C -0.110 176.853 176.870 0.155 0.000 1.005 215 L CA -1.202 53.730 54.840 0.154 0.000 0.819 215 L CB 1.136 43.272 42.059 0.129 0.000 1.311 215 L HN -0.165 nan 8.230 nan 0.000 0.423 216 K N 1.636 122.098 120.400 0.104 0.000 2.149 216 K HA 0.196 4.514 4.320 -0.003 0.000 0.245 216 K C -1.599 175.033 176.600 0.053 0.000 1.024 216 K CA -1.694 54.636 56.287 0.073 0.000 0.899 216 K CB 0.471 33.003 32.500 0.053 0.000 1.038 216 K HN 0.219 nan 8.250 nan 0.000 0.496 217 P HA -0.166 nan 4.420 nan 0.000 0.218 217 P C 0.434 177.751 177.300 0.028 0.000 1.148 217 P CA 1.351 64.459 63.100 0.013 0.000 0.822 217 P CB 0.120 31.817 31.700 -0.005 0.000 0.784 218 D N -1.760 118.656 120.400 0.027 0.000 2.363 218 D HA 0.033 4.671 4.640 -0.003 0.000 0.226 218 D C 1.433 177.756 176.300 0.038 0.000 1.020 218 D CA 0.881 54.898 54.000 0.028 0.000 0.892 218 D CB -0.930 39.883 40.800 0.020 0.000 0.900 218 D HN 0.254 nan 8.370 nan 0.000 0.531 219 G N -0.044 108.785 108.800 0.049 0.000 2.176 219 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.232 219 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.232 219 G C 0.369 175.300 174.900 0.053 0.000 0.986 219 G CA 0.359 45.493 45.100 0.057 0.000 0.643 219 G HN 0.840 nan 8.290 nan 0.000 0.522 220 S N 0.370 116.098 115.700 0.047 0.000 2.603 220 S HA 0.575 5.044 4.470 -0.003 0.000 0.268 220 S C 0.325 174.958 174.600 0.054 0.000 1.317 220 S CA -0.493 57.733 58.200 0.043 0.000 1.012 220 S CB 1.191 64.412 63.200 0.035 0.000 0.926 220 S HN 0.308 nan 8.310 nan 0.000 0.539 221 N N 2.012 120.742 118.700 0.049 0.000 2.492 221 N HA 0.124 4.862 4.740 -0.003 0.000 0.262 221 N C -0.904 174.646 175.510 0.068 0.000 1.202 221 N CA 0.103 53.188 53.050 0.059 0.000 0.926 221 N CB 0.354 38.868 38.487 0.045 0.000 1.078 221 N HN 0.725 nan 8.380 nan 0.000 0.454 222 D N 2.249 122.704 120.400 0.092 0.000 2.467 222 D HA 0.205 4.844 4.640 -0.003 0.000 0.220 222 D C -1.565 174.789 176.300 0.090 0.000 1.103 222 D CA -2.107 51.950 54.000 0.096 0.000 0.886 222 D CB 1.049 41.927 40.800 0.131 0.000 1.025 222 D HN 0.263 nan 8.370 nan 0.000 0.514 223 P HA -0.107 nan 4.420 nan 0.000 0.225 223 P C 0.921 178.250 177.300 0.047 0.000 1.148 223 P CA 0.444 63.575 63.100 0.052 0.000 0.779 223 P CB 0.245 31.965 31.700 0.034 0.000 0.780 224 A N 0.787 123.635 122.820 0.048 0.000 2.168 224 A HA -0.053 4.265 4.320 -0.003 0.000 0.215 224 A C 2.159 179.750 177.584 0.011 0.000 1.152 224 A CA 1.374 53.425 52.037 0.023 0.000 0.716 224 A CB -1.114 17.901 19.000 0.025 0.000 0.794 224 A HN 0.380 nan 8.150 nan 0.000 0.465 225 S N -0.594 115.150 115.700 0.073 0.000 2.593 225 S HA 0.273 4.742 4.470 -0.003 0.000 0.217 225 S C 0.442 175.129 174.600 0.145 0.000 0.966 225 S CA -0.386 57.878 58.200 0.106 0.000 0.914 225 S CB -0.561 62.825 63.200 0.311 0.000 0.776 225 S HN 0.378 nan 8.310 nan 0.000 0.523 226 L N 4.427 125.714 121.223 0.106 0.000 2.462 226 L HA 0.235 4.573 4.340 -0.003 0.000 0.272 226 L C 0.687 177.624 176.870 0.111 0.000 1.166 226 L CA 0.009 54.926 54.840 0.129 0.000 0.880 226 L CB 0.068 42.159 42.059 0.055 0.000 1.142 226 L HN 0.588 nan 8.230 nan 0.000 0.473 227 H N 2.240 121.313 119.070 0.005 0.000 2.894 227 H HA 0.860 5.415 4.556 -0.002 0.000 0.368 227 H C -0.607 174.749 175.328 0.047 0.000 1.181 227 H CA -0.847 55.185 56.048 -0.027 0.000 1.146 227 H CB 2.063 31.784 29.762 -0.068 0.000 1.839 227 H HN 0.559 nan 8.280 nan 0.000 0.557 228 G N -0.749 108.054 108.800 0.005 0.000 2.682 228 G HA2 0.387 4.345 3.960 -0.003 0.000 0.290 228 G HA3 0.387 4.345 3.960 -0.003 0.000 0.290 228 G C -1.503 173.412 174.900 0.025 0.000 1.425 228 G CA -0.580 44.506 45.100 -0.024 0.000 0.807 228 G HN 0.628 nan 8.290 nan 0.000 0.482 229 S N -0.792 114.897 115.700 -0.019 0.000 2.438 229 S HA 0.466 4.934 4.470 -0.003 0.000 0.316 229 S C 0.419 174.938 174.600 -0.135 0.000 1.084 229 S CA -0.607 57.502 58.200 -0.152 0.000 1.107 229 S CB -0.305 62.582 63.200 -0.522 0.000 0.981 229 S HN 0.738 nan 8.310 nan 0.000 0.466 230 c N 6.330 124.869 118.600 -0.101 0.000 2.689 230 c HA 0.321 4.890 4.570 -0.003 0.000 0.409 230 c C -1.980 172.059 174.090 -0.085 0.000 1.293 230 c CA -0.908 55.382 56.329 -0.066 0.000 2.136 230 c CB -0.394 42.097 42.510 -0.030 0.000 2.719 230 c HN 0.666 nan 8.230 nan 0.000 0.644 231 P HA 0.053 nan 4.420 nan 0.000 0.264 231 P C -0.323 176.955 177.300 -0.036 0.000 1.183 231 P CA 0.615 63.696 63.100 -0.032 0.000 0.763 231 P CB 0.168 31.863 31.700 -0.009 0.000 0.807 232 T N 4.046 118.579 114.554 -0.036 0.000 2.814 232 T HA 0.170 4.518 4.350 -0.003 0.000 0.297 232 T C 1.385 176.081 174.700 -0.006 0.000 0.956 232 T CA 0.041 62.126 62.100 -0.025 0.000 1.123 232 T CB 0.115 68.972 68.868 -0.019 0.000 0.902 232 T HN 0.250 nan 8.240 nan 0.000 0.528 233 L N 2.267 123.487 121.223 -0.005 0.000 2.433 233 L HA 0.338 4.677 4.340 -0.003 0.000 0.200 233 L C 0.700 177.573 176.870 0.005 0.000 1.059 233 L CA 0.468 55.309 54.840 0.001 0.000 0.835 233 L CB 0.080 42.138 42.059 -0.001 0.000 1.076 233 L HN 0.390 nan 8.230 nan 0.000 0.481 234 K N 0.475 120.877 120.400 0.002 0.000 2.613 234 K HA 0.635 4.954 4.320 -0.003 0.000 0.248 234 K C -0.626 175.982 176.600 0.013 0.000 0.959 234 K CA -0.276 56.015 56.287 0.008 0.000 0.855 234 K CB 2.130 34.630 32.500 -0.001 0.000 1.143 234 K HN 0.149 nan 8.250 nan 0.000 0.437 235 G N 1.752 110.571 108.800 0.032 0.000 2.351 235 G HA2 0.018 3.977 3.960 -0.003 0.000 0.353 235 G HA3 0.018 3.977 3.960 -0.003 0.000 0.353 235 G C -2.168 172.782 174.900 0.083 0.000 1.358 235 G CA -0.972 44.160 45.100 0.052 0.000 0.995 235 G HN 0.507 nan 8.290 nan 0.000 0.611 236 D N -0.103 120.379 120.400 0.138 0.000 2.505 236 D HA 0.500 5.138 4.640 -0.003 0.000 0.250 236 D C -0.199 176.283 176.300 0.304 0.000 1.164 236 D CA -0.460 53.673 54.000 0.221 0.000 0.870 236 D CB 1.223 42.206 40.800 0.305 0.000 1.160 236 D HN 0.528 nan 8.370 nan 0.000 0.549 237 K N 3.805 124.345 120.400 0.234 0.000 2.253 237 K HA 0.398 4.717 4.320 -0.003 0.000 0.277 237 K C -1.294 175.514 176.600 0.346 0.000 1.053 237 K CA -0.613 55.845 56.287 0.285 0.000 0.892 237 K CB 0.610 33.216 32.500 0.177 0.000 1.102 237 K HN 0.348 nan 8.250 nan 0.000 0.469 238 W N 2.396 123.859 121.300 0.273 0.000 2.656 238 W HA 0.324 4.983 4.660 -0.002 0.000 0.327 238 W C -0.435 176.212 176.519 0.214 0.000 1.041 238 W CA -0.355 57.127 57.345 0.228 0.000 1.229 238 W CB 2.065 31.589 29.460 0.106 0.000 1.397 238 W HN 0.595 nan 8.180 nan 0.000 0.479 239 S N 1.382 117.316 115.700 0.390 0.000 2.595 239 S HA 0.949 5.417 4.470 -0.003 0.000 0.281 239 S C -1.028 173.644 174.600 0.120 0.000 1.117 239 S CA -1.061 57.278 58.200 0.232 0.000 0.873 239 S CB 2.016 65.342 63.200 0.209 0.000 1.108 239 S HN 0.787 nan 8.310 nan 0.000 0.477 240 A N 1.175 123.991 122.820 -0.007 0.000 2.343 240 A HA 0.797 5.116 4.320 -0.003 0.000 0.316 240 A C -0.393 177.043 177.584 -0.246 0.000 1.104 240 A CA -0.721 51.264 52.037 -0.088 0.000 0.768 240 A CB 1.329 20.304 19.000 -0.042 0.000 1.213 240 A HN 0.794 nan 8.150 nan 0.000 0.456 241 T N 1.899 116.223 114.554 -0.385 0.000 2.792 241 T HA 0.525 4.874 4.350 -0.003 0.000 0.280 241 T C -0.434 173.822 174.700 -0.740 0.000 0.990 241 T CA -0.436 61.277 62.100 -0.646 0.000 0.960 241 T CB 1.254 69.595 68.868 -0.878 0.000 0.939 241 T HN 0.632 nan 8.240 nan 0.000 0.439 242 K N 2.774 122.778 120.400 -0.660 0.000 2.307 242 K HA 0.423 4.742 4.320 -0.003 0.000 0.263 242 K C -1.372 174.916 176.600 -0.521 0.000 0.973 242 K CA -0.668 55.350 56.287 -0.448 0.000 0.846 242 K CB 0.764 33.118 32.500 -0.244 0.000 1.100 242 K HN 0.454 nan 8.250 nan 0.000 0.438 243 W N 5.926 127.179 121.300 -0.078 0.000 2.496 243 W HA 0.508 5.167 4.660 -0.002 0.000 0.327 243 W C -0.311 176.152 176.519 -0.094 0.000 1.086 243 W CA -0.862 56.422 57.345 -0.102 0.000 1.222 243 W CB 0.940 30.407 29.460 0.011 0.000 1.304 243 W HN 0.419 nan 8.180 nan 0.000 0.547 244 I N 2.568 123.151 120.570 0.022 0.000 2.545 244 I HA 0.263 4.432 4.170 -0.003 0.000 0.292 244 I C 0.232 176.337 176.117 -0.020 0.000 1.040 244 I CA -0.831 60.417 61.300 -0.086 0.000 1.068 244 I CB 2.391 40.153 38.000 -0.396 0.000 1.251 244 I HN 0.278 nan 8.210 nan 0.000 0.424 245 H N 3.300 122.383 119.070 0.020 0.000 2.615 245 H HA 0.267 4.821 4.556 -0.003 0.000 0.346 245 H C 0.811 176.175 175.328 0.059 0.000 1.200 245 H CA -0.640 55.440 56.048 0.054 0.000 1.264 245 H CB 2.686 32.494 29.762 0.075 0.000 1.699 245 H HN 0.503 nan 8.280 nan 0.000 0.567 246 V N -1.477 118.543 119.914 0.177 0.000 2.719 246 V HA 0.252 4.370 4.120 -0.003 0.000 0.252 246 V C 0.843 177.017 176.094 0.133 0.000 1.065 246 V CA 1.163 63.543 62.300 0.134 0.000 1.086 246 V CB -0.552 31.338 31.823 0.111 0.000 0.700 246 V HN 0.629 nan 8.190 nan 0.000 0.467 247 A N -0.139 122.771 122.820 0.149 0.000 2.479 247 A HA 0.884 5.202 4.320 -0.003 0.000 0.296 247 A C -3.128 174.512 177.584 0.093 0.000 1.121 247 A CA -2.197 49.904 52.037 0.107 0.000 0.743 247 A CB 1.089 20.142 19.000 0.087 0.000 1.323 247 A HN 0.186 nan 8.150 nan 0.000 0.415 248 P HA 0.201 nan 4.420 nan 0.000 0.265 248 P C -0.239 177.059 177.300 -0.004 0.000 1.193 248 P CA 0.356 63.474 63.100 0.030 0.000 0.765 248 P CB 0.216 31.925 31.700 0.015 0.000 0.823 249 I N 0.000 120.551 120.570 -0.032 0.000 2.984 249 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 249 I CA 0.000 61.245 61.300 -0.091 0.000 1.566 249 I CB 0.000 37.930 38.000 -0.117 0.000 1.214 249 I HN 0.000 nan 8.210 nan 0.000 0.494