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 1uw6_1_A DATA FIRST_RESID 0 DATA SEQUENCE EFDRADILYN IRQTSRPDVI PTQRDRPVAV SVSLKFINIL EVNEITNEVD DATA SEQUENCE VVFWQQTTWS DRTLAWNSSH SPDQVSVPIS SLWVPDLAAY NAISKPEVLT DATA SEQUENCE PQLARVVSDG EVLYMPSIRQ RFScDVSGVD TESGATcRIK IGSWTHHSRE DATA SEQUENCE ISVDPTTENS DDSEYFSQYS RFEILDVTQK KNSVTYSCCP EAYEDVEVSL DATA SEQUENCE NFRKKGRS 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 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.360 176.600 -0.400 0.000 1.382 0 E CA 0.000 56.259 56.400 -0.235 0.000 0.976 0 E CB 0.000 29.665 29.700 -0.059 0.000 0.812 1 F N 2.646 122.638 119.950 0.069 0.000 2.492 1 F HA 0.445 4.972 4.527 0.000 0.000 0.327 1 F C 0.552 176.347 175.800 -0.008 0.000 1.079 1 F CA -0.522 57.484 58.000 0.009 0.000 0.967 1 F CB 1.246 40.221 39.000 -0.040 0.000 1.169 1 F HN 0.516 nan 8.300 nan 0.000 0.472 2 D N 0.329 120.820 120.400 0.152 0.000 2.478 2 D HA 0.336 4.976 4.640 0.000 0.000 0.263 2 D C 0.952 177.257 176.300 0.009 0.000 1.153 2 D CA -0.639 53.403 54.000 0.070 0.000 1.038 2 D CB 0.619 41.441 40.800 0.035 0.000 1.120 2 D HN 0.429 nan 8.370 nan 0.000 0.564 3 R N -0.516 119.974 120.500 -0.017 0.000 2.091 3 R HA -0.098 4.242 4.340 0.000 0.000 0.238 3 R C 2.146 178.396 176.300 -0.084 0.000 1.136 3 R CA 1.799 57.858 56.100 -0.068 0.000 0.959 3 R CB -0.630 29.647 30.300 -0.039 0.000 0.856 3 R HN 0.597 nan 8.270 nan 0.000 0.437 4 A N 1.417 124.211 122.820 -0.045 0.000 1.883 4 A HA -0.233 4.087 4.320 0.000 0.000 0.217 4 A C 1.559 179.128 177.584 -0.025 0.000 1.186 4 A CA 2.022 54.037 52.037 -0.036 0.000 0.624 4 A CB -0.485 18.493 19.000 -0.037 0.000 0.822 4 A HN 0.224 nan 8.150 nan 0.000 0.444 5 D N -0.003 120.386 120.400 -0.018 0.000 2.097 5 D HA -0.122 4.518 4.640 0.000 0.000 0.195 5 D C 1.900 178.128 176.300 -0.119 0.000 0.989 5 D CA 1.342 55.350 54.000 0.013 0.000 0.827 5 D CB -0.441 40.434 40.800 0.125 0.000 0.966 5 D HN 0.532 nan 8.370 nan 0.000 0.456 6 I N 0.623 121.019 120.570 -0.291 0.000 2.127 6 I HA -0.272 3.898 4.170 0.000 0.000 0.241 6 I C 2.474 178.355 176.117 -0.393 0.000 1.075 6 I CA 0.907 61.850 61.300 -0.595 0.000 1.334 6 I CB -0.224 37.211 38.000 -0.943 0.000 1.040 6 I HN -0.042 nan 8.210 nan 0.000 0.405 7 L N -0.904 120.177 121.223 -0.236 0.000 2.093 7 L HA -0.243 4.097 4.340 0.000 0.000 0.208 7 L C 2.637 179.473 176.870 -0.056 0.000 1.085 7 L CA 1.299 56.057 54.840 -0.138 0.000 0.755 7 L CB -0.744 41.264 42.059 -0.086 0.000 0.904 7 L HN 0.233 nan 8.230 nan 0.000 0.435 8 Y N 1.406 121.624 120.300 -0.137 0.000 2.097 8 Y HA -0.299 4.252 4.550 0.000 0.000 0.282 8 Y C 2.489 178.326 175.900 -0.106 0.000 1.152 8 Y CA 1.838 59.878 58.100 -0.099 0.000 1.136 8 Y CB -0.312 38.101 38.460 -0.078 0.000 0.975 8 Y HN 0.213 nan 8.280 nan 0.000 0.498 9 N N 0.485 119.093 118.700 -0.153 0.000 2.149 9 N HA -0.192 4.548 4.740 0.000 0.000 0.188 9 N C 1.982 177.358 175.510 -0.224 0.000 1.019 9 N CA 1.909 54.814 53.050 -0.242 0.000 0.857 9 N CB -0.471 37.885 38.487 -0.217 0.000 0.997 9 N HN 0.473 nan 8.380 nan 0.000 0.426 10 I N 0.594 121.051 120.570 -0.188 0.000 2.202 10 I HA -0.192 3.978 4.170 0.000 0.000 0.242 10 I C 2.609 178.656 176.117 -0.117 0.000 1.091 10 I CA 0.735 61.961 61.300 -0.122 0.000 1.368 10 I CB -0.135 37.803 38.000 -0.103 0.000 1.058 10 I HN 0.090 nan 8.210 nan 0.000 0.410 11 R N 0.618 121.034 120.500 -0.139 0.000 2.091 11 R HA -0.213 4.127 4.340 0.000 0.000 0.238 11 R C 2.307 178.507 176.300 -0.167 0.000 1.136 11 R CA 1.475 57.500 56.100 -0.124 0.000 0.959 11 R CB -0.064 30.176 30.300 -0.101 0.000 0.856 11 R HN 0.329 nan 8.270 nan 0.000 0.437 12 Q N -0.645 118.980 119.800 -0.292 0.000 2.226 12 Q HA -0.092 4.248 4.340 0.000 0.000 0.204 12 Q C 1.543 177.442 176.000 -0.169 0.000 0.975 12 Q CA 2.022 57.646 55.803 -0.298 0.000 0.866 12 Q CB 0.271 28.697 28.738 -0.519 0.000 0.915 12 Q HN 0.589 nan 8.270 nan 0.000 0.440 13 T N -3.993 110.481 114.554 -0.133 0.000 3.058 13 T HA 0.126 4.476 4.350 0.000 0.000 0.278 13 T C 0.572 175.251 174.700 -0.034 0.000 0.974 13 T CA 0.050 62.104 62.100 -0.076 0.000 0.893 13 T CB 0.080 68.904 68.868 -0.072 0.000 1.138 13 T HN 0.113 nan 8.240 nan 0.000 0.529 14 S N 2.444 118.129 115.700 -0.025 0.000 2.533 14 S HA 0.390 4.860 4.470 0.000 0.000 0.282 14 S C 0.037 174.652 174.600 0.025 0.000 1.304 14 S CA -0.778 57.434 58.200 0.020 0.000 1.063 14 S CB 0.410 63.629 63.200 0.031 0.000 0.881 14 S HN 0.285 nan 8.310 nan 0.000 0.493 15 R N 3.459 123.987 120.500 0.046 0.000 2.346 15 R HA 0.261 4.601 4.340 0.000 0.000 0.309 15 R C -2.024 174.341 176.300 0.110 0.000 1.119 15 R CA -2.093 54.038 56.100 0.051 0.000 1.112 15 R CB 0.802 31.118 30.300 0.027 0.000 1.132 15 R HN 0.585 nan 8.270 nan 0.000 0.538 16 P HA -0.097 nan 4.420 nan 0.000 0.222 16 P C 0.059 177.510 177.300 0.251 0.000 1.147 16 P CA 1.018 64.223 63.100 0.175 0.000 0.790 16 P CB 0.446 32.196 31.700 0.084 0.000 0.780 17 D N -0.698 119.816 120.400 0.190 0.000 2.328 17 D HA 0.078 4.718 4.640 0.000 0.000 0.221 17 D C 0.139 176.572 176.300 0.222 0.000 1.072 17 D CA 0.211 54.340 54.000 0.216 0.000 0.850 17 D CB 0.613 41.484 40.800 0.119 0.000 0.922 17 D HN 0.071 nan 8.370 nan 0.000 0.516 18 V N 2.381 122.388 119.914 0.156 0.000 2.334 18 V HA 0.221 4.341 4.120 0.000 0.000 0.281 18 V C 0.486 176.337 176.094 -0.406 0.000 1.016 18 V CA -1.001 61.277 62.300 -0.037 0.000 0.832 18 V CB 2.093 33.890 31.823 -0.043 0.000 0.999 18 V HN 0.052 nan 8.190 nan 0.000 0.439 19 I N 8.187 128.380 120.570 -0.627 0.000 2.668 19 I HA 0.162 4.332 4.170 0.000 0.000 0.285 19 I C -1.365 174.243 176.117 -0.848 0.000 1.168 19 I CA -1.238 59.263 61.300 -1.332 0.000 1.424 19 I CB 1.423 38.904 38.000 -0.865 0.000 1.377 19 I HN 0.485 nan 8.210 nan 0.000 0.560 20 P HA 0.069 nan 4.420 nan 0.000 0.225 20 P C -0.176 176.952 177.300 -0.287 0.000 1.768 20 P CA -0.151 62.706 63.100 -0.405 0.000 0.943 20 P CB -0.468 31.089 31.700 -0.237 0.000 1.936 21 T N 1.409 115.794 114.554 -0.280 0.000 2.901 21 T HA 0.108 4.458 4.350 0.000 0.000 0.301 21 T C 0.128 174.764 174.700 -0.106 0.000 1.012 21 T CA 0.408 62.402 62.100 -0.177 0.000 1.135 21 T CB 0.258 69.032 68.868 -0.157 0.000 0.936 21 T HN 0.252 nan 8.240 nan 0.000 0.539 22 Q N 2.626 122.384 119.800 -0.069 0.000 2.327 22 Q HA 0.415 4.755 4.340 0.000 0.000 0.270 22 Q C -0.146 175.836 176.000 -0.031 0.000 1.022 22 Q CA -0.657 55.120 55.803 -0.044 0.000 0.773 22 Q CB 1.225 29.945 28.738 -0.031 0.000 1.251 22 Q HN 0.647 nan 8.270 nan 0.000 0.457 23 R N 2.366 122.850 120.500 -0.026 0.000 3.336 23 R HA -0.218 4.122 4.340 0.000 0.000 0.260 23 R C -0.970 175.321 176.300 -0.014 0.000 1.032 23 R CA 0.877 56.966 56.100 -0.017 0.000 0.693 23 R CB -1.519 28.774 30.300 -0.012 0.000 1.134 23 R HN 0.934 nan 8.270 nan 0.000 0.433 24 D N -1.350 119.040 120.400 -0.017 0.000 2.837 24 D HA -0.242 4.399 4.640 0.000 0.000 0.230 24 D C -0.317 175.980 176.300 -0.005 0.000 1.152 24 D CA 1.224 55.219 54.000 -0.009 0.000 0.736 24 D CB -0.222 40.578 40.800 -0.001 0.000 1.084 24 D HN 0.438 nan 8.370 nan 0.000 0.429 25 R N 0.392 120.884 120.500 -0.013 0.000 2.668 25 R HA 0.409 4.749 4.340 0.000 0.000 0.279 25 R C -2.205 174.087 176.300 -0.013 0.000 0.976 25 R CA -1.413 54.683 56.100 -0.006 0.000 0.978 25 R CB 1.426 31.722 30.300 -0.006 0.000 1.133 25 R HN -0.054 nan 8.270 nan 0.000 0.484 26 P HA 0.030 nan 4.420 nan 0.000 0.271 26 P C -0.259 177.035 177.300 -0.011 0.000 1.218 26 P CA -0.236 62.862 63.100 -0.003 0.000 0.780 26 P CB 0.587 32.303 31.700 0.026 0.000 0.901 27 V N 2.454 122.344 119.914 -0.040 0.000 2.446 27 V HA 0.159 4.279 4.120 0.000 0.000 0.276 27 V C 1.100 177.236 176.094 0.069 0.000 1.030 27 V CA -0.118 62.176 62.300 -0.008 0.000 1.033 27 V CB -0.201 31.562 31.823 -0.099 0.000 0.993 27 V HN 0.684 nan 8.190 nan 0.000 0.477 28 A N 6.253 129.133 122.820 0.099 0.000 2.396 28 A HA 0.527 4.847 4.320 0.000 0.000 0.279 28 A C -0.222 177.476 177.584 0.190 0.000 1.165 28 A CA -0.180 51.929 52.037 0.121 0.000 0.824 28 A CB 0.076 19.134 19.000 0.098 0.000 1.100 28 A HN 0.666 nan 8.150 nan 0.000 0.516 29 V N 3.438 123.460 119.914 0.181 0.000 2.417 29 V HA 0.352 4.472 4.120 0.000 0.000 0.291 29 V C 0.308 176.513 176.094 0.184 0.000 1.024 29 V CA -0.372 62.065 62.300 0.228 0.000 0.861 29 V CB 1.597 33.520 31.823 0.166 0.000 0.985 29 V HN 0.871 nan 8.190 nan 0.000 0.436 30 S N 3.910 119.731 115.700 0.203 0.000 2.508 30 S HA 0.759 5.229 4.470 0.000 0.000 0.284 30 S C -0.321 174.371 174.600 0.153 0.000 1.192 30 S CA -0.569 57.720 58.200 0.149 0.000 1.070 30 S CB 1.661 64.938 63.200 0.127 0.000 1.004 30 S HN 0.514 nan 8.310 nan 0.000 0.493 31 V N 1.603 121.585 119.914 0.114 0.000 2.876 31 V HA 0.890 5.010 4.120 0.000 0.000 0.312 31 V C -0.293 175.840 176.094 0.065 0.000 1.085 31 V CA -0.713 61.646 62.300 0.099 0.000 0.945 31 V CB 1.932 33.807 31.823 0.087 0.000 1.017 31 V HN 0.824 nan 8.190 nan 0.000 0.428 32 S N 3.391 119.123 115.700 0.053 0.000 2.562 32 S HA 0.678 5.148 4.470 0.000 0.000 0.274 32 S C -1.618 172.978 174.600 -0.007 0.000 1.160 32 S CA -0.579 57.635 58.200 0.024 0.000 0.933 32 S CB 1.139 64.371 63.200 0.055 0.000 1.100 32 S HN 0.664 nan 8.310 nan 0.000 0.468 33 L N 4.625 125.773 121.223 -0.125 0.000 2.282 33 L HA 0.603 4.943 4.340 0.000 0.000 0.288 33 L C -0.231 176.446 176.870 -0.321 0.000 1.033 33 L CA -0.894 53.763 54.840 -0.305 0.000 0.807 33 L CB 1.439 43.036 42.059 -0.768 0.000 1.209 33 L HN 0.505 nan 8.230 nan 0.000 0.423 34 K N 4.325 124.631 120.400 -0.156 0.000 2.334 34 K HA 0.398 4.719 4.320 0.000 0.000 0.265 34 K C -0.749 175.734 176.600 -0.195 0.000 1.039 34 K CA -0.464 55.773 56.287 -0.083 0.000 0.920 34 K CB 1.061 33.635 32.500 0.123 0.000 1.160 34 K HN 0.218 nan 8.250 nan 0.000 0.451 35 F N 2.888 122.865 119.950 0.045 0.000 2.495 35 F HA 0.037 4.564 4.527 0.000 0.000 0.365 35 F C 1.747 177.639 175.800 0.154 0.000 1.090 35 F CA -0.214 57.855 58.000 0.116 0.000 1.235 35 F CB 0.406 39.434 39.000 0.048 0.000 1.119 35 F HN 0.357 nan 8.300 nan 0.000 0.562 36 I N 1.109 121.814 120.570 0.224 0.000 3.445 36 I HA 0.113 4.283 4.170 0.000 0.000 0.288 36 I C 0.448 176.468 176.117 -0.162 0.000 1.198 36 I CA 0.696 61.975 61.300 -0.034 0.000 1.417 36 I CB -0.447 37.413 38.000 -0.233 0.000 1.205 36 I HN 0.490 nan 8.210 nan 0.000 0.448 37 N N 0.172 118.899 118.700 0.045 0.000 2.745 37 N HA 0.441 5.181 4.740 0.000 0.000 0.256 37 N C -1.566 174.061 175.510 0.195 0.000 1.268 37 N CA -0.341 52.641 53.050 -0.112 0.000 0.887 37 N CB 2.850 41.271 38.487 -0.111 0.000 1.575 37 N HN -0.151 nan 8.380 nan 0.000 0.496 38 I N 3.056 123.737 120.570 0.185 0.000 2.410 38 I HA 0.300 4.471 4.170 0.000 0.000 0.286 38 I C 1.109 177.266 176.117 0.067 0.000 1.009 38 I CA -0.344 60.961 61.300 0.008 0.000 1.111 38 I CB 1.759 39.567 38.000 -0.319 0.000 1.262 38 I HN 0.444 nan 8.210 nan 0.000 0.443 39 L N 4.292 125.544 121.223 0.049 0.000 2.357 39 L HA 0.334 4.674 4.340 0.000 0.000 0.211 39 L C 0.694 177.654 176.870 0.151 0.000 1.075 39 L CA 0.606 55.515 54.840 0.115 0.000 0.830 39 L CB 0.240 42.344 42.059 0.075 0.000 0.996 39 L HN 0.586 nan 8.230 nan 0.000 0.467 40 E N -0.316 119.930 120.200 0.077 0.000 2.352 40 E HA 0.499 4.850 4.350 0.000 0.000 0.280 40 E C -1.819 174.808 176.600 0.046 0.000 0.930 40 E CA -0.378 56.089 56.400 0.112 0.000 0.765 40 E CB 2.979 32.730 29.700 0.087 0.000 1.219 40 E HN -0.260 nan 8.360 nan 0.000 0.434 41 V N 3.560 123.551 119.914 0.128 0.000 2.760 41 V HA 0.480 4.600 4.120 0.000 0.000 0.309 41 V C -1.020 175.161 176.094 0.146 0.000 1.077 41 V CA -0.858 61.512 62.300 0.117 0.000 0.910 41 V CB 2.206 34.109 31.823 0.134 0.000 1.008 41 V HN 0.646 nan 8.190 nan 0.000 0.424 42 N N 2.754 121.522 118.700 0.112 0.000 2.540 42 N HA 0.282 5.023 4.740 0.000 0.000 0.275 42 N C 0.421 175.979 175.510 0.080 0.000 1.053 42 N CA -0.304 52.801 53.050 0.093 0.000 0.876 42 N CB 2.289 40.819 38.487 0.072 0.000 1.284 42 N HN 0.812 nan 8.380 nan 0.000 0.518 43 E N 3.196 123.441 120.200 0.074 0.000 2.274 43 E HA -0.024 4.326 4.350 0.000 0.000 0.194 43 E C 1.360 177.985 176.600 0.041 0.000 0.996 43 E CA 0.578 57.010 56.400 0.054 0.000 0.840 43 E CB 0.362 30.088 29.700 0.044 0.000 0.772 43 E HN 0.574 nan 8.360 nan 0.000 0.491 44 I N 0.784 121.379 120.570 0.042 0.000 2.193 44 I HA -0.181 3.989 4.170 0.000 0.000 0.240 44 I C 2.612 178.751 176.117 0.035 0.000 1.084 44 I CA 1.634 62.955 61.300 0.034 0.000 1.365 44 I CB -1.604 36.415 38.000 0.032 0.000 1.064 44 I HN 0.190 nan 8.210 nan 0.000 0.410 45 T N -2.324 112.255 114.554 0.041 0.000 3.100 45 T HA 0.055 4.405 4.350 0.000 0.000 0.253 45 T C 0.770 175.498 174.700 0.048 0.000 1.118 45 T CA -0.095 62.029 62.100 0.041 0.000 1.058 45 T CB -0.360 68.531 68.868 0.039 0.000 0.953 45 T HN 0.243 nan 8.240 nan 0.000 0.515 46 N N 2.132 120.864 118.700 0.054 0.000 2.714 46 N HA -0.126 4.614 4.740 0.000 0.000 0.253 46 N C -0.940 174.618 175.510 0.080 0.000 1.024 46 N CA 0.840 53.929 53.050 0.064 0.000 0.726 46 N CB -1.099 37.422 38.487 0.057 0.000 0.908 46 N HN 0.762 nan 8.380 nan 0.000 0.542 47 E N -0.735 119.515 120.200 0.082 0.000 2.288 47 E HA 0.687 5.037 4.350 0.000 0.000 0.268 47 E C -0.278 176.380 176.600 0.096 0.000 0.885 47 E CA -1.033 55.419 56.400 0.087 0.000 0.767 47 E CB 2.454 32.189 29.700 0.059 0.000 1.220 47 E HN 0.126 nan 8.360 nan 0.000 0.427 48 V N -1.089 118.893 119.914 0.113 0.000 2.925 48 V HA 0.594 4.714 4.120 0.000 0.000 0.311 48 V C -1.205 174.950 176.094 0.102 0.000 1.104 48 V CA -0.901 61.450 62.300 0.085 0.000 0.954 48 V CB 2.149 34.003 31.823 0.052 0.000 1.022 48 V HN 0.608 nan 8.190 nan 0.000 0.427 49 D N 2.244 122.677 120.400 0.054 0.000 2.381 49 D HA 0.701 5.341 4.640 0.000 0.000 0.235 49 D C -0.859 175.500 176.300 0.099 0.000 1.068 49 D CA 0.006 54.046 54.000 0.066 0.000 0.832 49 D CB 1.811 42.633 40.800 0.037 0.000 1.101 49 D HN 0.608 nan 8.370 nan 0.000 0.515 50 V N 2.952 123.001 119.914 0.225 0.000 2.914 50 V HA 0.538 4.658 4.120 0.000 0.000 0.314 50 V C -0.231 176.061 176.094 0.330 0.000 1.084 50 V CA -0.885 61.603 62.300 0.314 0.000 0.963 50 V CB 2.393 34.505 31.823 0.482 0.000 1.025 50 V HN 0.333 nan 8.190 nan 0.000 0.432 51 V N 4.010 124.100 119.914 0.292 0.000 2.487 51 V HA 0.675 4.795 4.120 0.000 0.000 0.298 51 V C -0.869 175.357 176.094 0.220 0.000 1.028 51 V CA -0.456 61.918 62.300 0.124 0.000 0.860 51 V CB 1.185 33.038 31.823 0.050 0.000 0.991 51 V HN 0.784 nan 8.190 nan 0.000 0.427 52 F N 1.751 121.741 119.950 0.067 0.000 2.601 52 F HA 0.768 5.295 4.527 0.000 0.000 0.309 52 F C -1.358 174.484 175.800 0.071 0.000 1.089 52 F CA -1.516 56.430 58.000 -0.090 0.000 0.940 52 F CB 1.161 39.944 39.000 -0.362 0.000 1.273 52 F HN 0.319 nan 8.300 nan 0.000 0.450 53 W N 2.763 124.079 121.300 0.027 0.000 2.345 53 W HA 0.362 5.022 4.660 0.000 0.000 0.308 53 W C 0.012 176.559 176.519 0.048 0.000 1.273 53 W CA -0.805 56.518 57.345 -0.036 0.000 1.243 53 W CB 0.796 30.227 29.460 -0.047 0.000 1.260 53 W HN 0.717 nan 8.180 nan 0.000 0.509 54 Q N 3.217 123.154 119.800 0.227 0.000 2.571 54 Q HA 0.075 4.415 4.340 0.000 0.000 0.222 54 Q C 0.117 176.163 176.000 0.078 0.000 1.167 54 Q CA -0.220 55.703 55.803 0.199 0.000 0.966 54 Q CB 0.448 29.323 28.738 0.228 0.000 1.274 54 Q HN 0.479 nan 8.270 nan 0.000 0.552 55 Q N 2.492 122.354 119.800 0.104 0.000 2.286 55 Q HA 0.131 4.471 4.340 0.000 0.000 0.267 55 Q C -1.163 174.904 176.000 0.110 0.000 1.028 55 Q CA 0.444 56.297 55.803 0.083 0.000 0.901 55 Q CB 0.710 29.514 28.738 0.109 0.000 1.183 55 Q HN 0.451 nan 8.270 nan 0.000 0.392 56 T N 3.390 118.030 114.554 0.143 0.000 2.879 56 T HA 0.423 4.773 4.350 0.000 0.000 0.290 56 T C -0.879 174.034 174.700 0.355 0.000 0.993 56 T CA -0.541 61.724 62.100 0.277 0.000 0.975 56 T CB 1.867 70.949 68.868 0.358 0.000 0.981 56 T HN 0.451 nan 8.240 nan 0.000 0.439 57 T N 3.440 118.227 114.554 0.389 0.000 2.916 57 T HA 0.739 5.089 4.350 0.000 0.000 0.298 57 T C -1.649 173.329 174.700 0.464 0.000 1.031 57 T CA -0.735 61.518 62.100 0.255 0.000 0.993 57 T CB 0.862 69.805 68.868 0.125 0.000 1.045 57 T HN 0.754 nan 8.240 nan 0.000 0.454 58 W N 1.600 122.967 121.300 0.111 0.000 2.989 58 W HA 0.738 5.398 4.660 0.000 0.000 0.344 58 W C -1.278 175.302 176.519 0.102 0.000 1.233 58 W CA -1.017 56.403 57.345 0.124 0.000 1.187 58 W CB 0.528 30.111 29.460 0.205 0.000 1.443 58 W HN 0.579 nan 8.180 nan 0.000 0.573 59 S N 1.324 117.177 115.700 0.254 0.000 2.475 59 S HA 0.478 4.948 4.470 0.000 0.000 0.298 59 S C -1.503 173.225 174.600 0.214 0.000 1.119 59 S CA -0.364 57.895 58.200 0.099 0.000 1.085 59 S CB 1.250 64.490 63.200 0.066 0.000 1.028 59 S HN 0.548 nan 8.310 nan 0.000 0.489 60 D N 2.784 123.252 120.400 0.114 0.000 2.358 60 D HA 0.366 5.007 4.640 0.000 0.000 0.253 60 D C 0.783 177.118 176.300 0.058 0.000 1.288 60 D CA -0.531 53.554 54.000 0.142 0.000 0.950 60 D CB 0.917 41.880 40.800 0.270 0.000 1.197 60 D HN 0.387 nan 8.370 nan 0.000 0.550 61 R N 0.722 121.238 120.500 0.028 0.000 2.193 61 R HA -0.052 4.288 4.340 0.000 0.000 0.229 61 R C 1.848 178.158 176.300 0.017 0.000 1.110 61 R CA 1.300 57.404 56.100 0.007 0.000 0.988 61 R CB -0.987 29.311 30.300 -0.005 0.000 0.871 61 R HN 0.576 nan 8.270 nan 0.000 0.458 62 T N -2.275 112.294 114.554 0.026 0.000 3.051 62 T HA -0.004 4.346 4.350 0.000 0.000 0.269 62 T C 1.759 176.492 174.700 0.054 0.000 1.127 62 T CA 0.694 62.812 62.100 0.029 0.000 1.107 62 T CB -0.128 68.752 68.868 0.019 0.000 0.898 62 T HN 0.169 nan 8.240 nan 0.000 0.517 63 L N 0.464 121.734 121.223 0.079 0.000 2.529 63 L HA 0.433 4.773 4.340 0.000 0.000 0.223 63 L C 1.783 178.782 176.870 0.216 0.000 1.113 63 L CA -0.291 54.629 54.840 0.133 0.000 0.861 63 L CB -0.606 41.539 42.059 0.144 0.000 1.012 63 L HN 0.279 nan 8.230 nan 0.000 0.461 64 A N 0.798 123.680 122.820 0.103 0.000 2.466 64 A HA 0.216 4.536 4.320 0.000 0.000 0.238 64 A C -0.740 176.947 177.584 0.171 0.000 1.074 64 A CA 0.121 52.173 52.037 0.024 0.000 0.774 64 A CB -0.150 18.814 19.000 -0.059 0.000 1.015 64 A HN 0.423 nan 8.150 nan 0.000 0.498 65 W N 1.172 122.445 121.300 -0.046 0.000 3.118 65 W HA 0.549 5.209 4.660 0.000 0.000 0.328 65 W C -0.801 175.752 176.519 0.056 0.000 1.239 65 W CA -1.100 56.215 57.345 -0.050 0.000 1.176 65 W CB 0.913 30.256 29.460 -0.195 0.000 1.433 65 W HN 0.542 nan 8.180 nan 0.000 0.562 66 N N 1.560 120.466 118.700 0.342 0.000 2.420 66 N HA 0.131 4.871 4.740 0.000 0.000 0.262 66 N C 0.046 175.782 175.510 0.377 0.000 1.144 66 N CA 0.627 53.837 53.050 0.266 0.000 0.952 66 N CB 1.087 39.758 38.487 0.306 0.000 1.081 66 N HN 0.581 nan 8.380 nan 0.000 0.480 67 S N 0.872 116.640 115.700 0.114 0.000 2.624 67 S HA 0.046 4.516 4.470 0.000 0.000 0.246 67 S C 1.370 175.993 174.600 0.040 0.000 1.072 67 S CA -0.170 58.137 58.200 0.178 0.000 1.045 67 S CB -0.438 62.804 63.200 0.070 0.000 0.851 67 S HN 0.461 nan 8.310 nan 0.000 0.480 68 S N 1.293 116.981 115.700 -0.021 0.000 2.383 68 S HA -0.132 4.338 4.470 0.000 0.000 0.229 68 S C 0.905 175.211 174.600 -0.490 0.000 1.030 68 S CA 0.781 58.844 58.200 -0.229 0.000 1.002 68 S CB -0.698 62.384 63.200 -0.197 0.000 0.829 68 S HN 0.767 nan 8.310 nan 0.000 0.467 69 H N 0.448 119.551 119.070 0.055 0.000 2.651 69 H HA 0.572 5.128 4.556 0.000 0.000 0.241 69 H C -0.626 174.744 175.328 0.071 0.000 1.225 69 H CA -0.247 55.825 56.048 0.039 0.000 0.942 69 H CB 0.448 30.208 29.762 -0.004 0.000 1.996 69 H HN 0.291 nan 8.280 nan 0.000 0.600 70 S N 1.069 116.886 115.700 0.194 0.000 2.595 70 S HA 0.419 4.889 4.470 0.000 0.000 0.281 70 S C -2.638 172.118 174.600 0.260 0.000 1.117 70 S CA -1.282 57.076 58.200 0.262 0.000 0.873 70 S CB 2.617 66.088 63.200 0.451 0.000 1.108 70 S HN 0.020 nan 8.310 nan 0.000 0.477 71 P HA 0.084 nan 4.420 nan 0.000 0.265 71 P C -0.042 177.501 177.300 0.404 0.000 1.187 71 P CA 0.199 63.440 63.100 0.236 0.000 0.766 71 P CB 0.304 32.107 31.700 0.172 0.000 0.820 72 D N 1.593 122.156 120.400 0.272 0.000 2.369 72 D HA 0.001 4.641 4.640 0.000 0.000 0.211 72 D C -0.089 176.340 176.300 0.214 0.000 1.077 72 D CA 0.385 54.504 54.000 0.198 0.000 0.842 72 D CB 0.501 41.305 40.800 0.007 0.000 0.947 72 D HN 0.410 nan 8.370 nan 0.000 0.509 73 Q N 0.014 119.999 119.800 0.310 0.000 2.377 73 Q HA 0.529 4.870 4.340 0.000 0.000 0.279 73 Q C -1.150 174.990 176.000 0.233 0.000 1.049 73 Q CA -1.049 54.913 55.803 0.266 0.000 0.825 73 Q CB 3.328 32.133 28.738 0.111 0.000 1.401 73 Q HN 0.094 nan 8.270 nan 0.000 0.404 74 V N -2.000 118.031 119.914 0.196 0.000 3.114 74 V HA 0.713 4.833 4.120 0.000 0.000 0.308 74 V C -0.608 175.510 176.094 0.040 0.000 1.168 74 V CA -0.844 61.496 62.300 0.066 0.000 1.015 74 V CB 2.131 33.931 31.823 -0.038 0.000 1.050 74 V HN 0.675 nan 8.190 nan 0.000 0.433 75 S N 1.225 116.930 115.700 0.008 0.000 2.499 75 S HA 0.789 5.260 4.470 0.000 0.000 0.279 75 S C -0.402 174.189 174.600 -0.015 0.000 1.219 75 S CA -0.481 57.718 58.200 -0.001 0.000 1.062 75 S CB 1.286 64.482 63.200 -0.007 0.000 0.978 75 S HN 0.835 nan 8.310 nan 0.000 0.489 76 V N 5.142 125.046 119.914 -0.016 0.000 2.638 76 V HA 0.396 4.516 4.120 0.000 0.000 0.306 76 V C -2.512 173.558 176.094 -0.039 0.000 1.052 76 V CA -2.355 59.928 62.300 -0.028 0.000 0.885 76 V CB 1.755 33.566 31.823 -0.020 0.000 0.999 76 V HN 0.602 nan 8.190 nan 0.000 0.424 77 P HA 0.135 nan 4.420 nan 0.000 0.264 77 P C 1.174 178.422 177.300 -0.088 0.000 1.193 77 P CA 0.080 63.146 63.100 -0.057 0.000 0.763 77 P CB 0.443 32.118 31.700 -0.042 0.000 0.810 78 I N 1.128 121.604 120.570 -0.158 0.000 2.700 78 I HA -0.214 3.956 4.170 0.000 0.000 0.261 78 I C 1.662 177.703 176.117 -0.127 0.000 1.219 78 I CA 1.683 62.853 61.300 -0.215 0.000 1.463 78 I CB -0.869 36.849 38.000 -0.470 0.000 1.092 78 I HN 0.229 nan 8.210 nan 0.000 0.452 79 S N 0.366 116.011 115.700 -0.091 0.000 2.442 79 S HA -0.074 4.396 4.470 0.000 0.000 0.236 79 S C 1.778 176.359 174.600 -0.032 0.000 1.007 79 S CA 1.234 59.400 58.200 -0.057 0.000 0.965 79 S CB -0.605 62.568 63.200 -0.046 0.000 0.773 79 S HN 0.538 nan 8.310 nan 0.000 0.504 80 S N 0.739 116.422 115.700 -0.029 0.000 2.575 80 S HA 0.458 4.928 4.470 0.000 0.000 0.215 80 S C 0.168 174.783 174.600 0.026 0.000 0.966 80 S CA -0.282 57.912 58.200 -0.009 0.000 0.911 80 S CB -0.161 63.025 63.200 -0.022 0.000 0.780 80 S HN 0.433 nan 8.310 nan 0.000 0.514 81 L N 0.105 121.353 121.223 0.042 0.000 2.370 81 L HA 0.512 4.852 4.340 0.000 0.000 0.266 81 L C -0.727 176.247 176.870 0.173 0.000 1.002 81 L CA -0.984 53.936 54.840 0.133 0.000 0.818 81 L CB 1.425 43.574 42.059 0.150 0.000 1.325 81 L HN 0.323 nan 8.230 nan 0.000 0.418 82 W N 3.155 124.502 121.300 0.077 0.000 2.251 82 W HA 0.435 5.095 4.660 0.000 0.000 0.327 82 W C -1.032 175.502 176.519 0.025 0.000 1.361 82 W CA 0.152 57.514 57.345 0.029 0.000 1.234 82 W CB 0.681 30.147 29.460 0.011 0.000 1.212 82 W HN 0.092 nan 8.180 nan 0.000 0.557 83 V N 8.705 128.029 119.914 -0.983 0.000 2.735 83 V HA 0.369 4.489 4.120 0.000 0.000 0.310 83 V C -1.831 173.112 176.094 -1.919 0.000 1.061 83 V CA -2.211 59.377 62.300 -1.186 0.000 0.913 83 V CB 2.008 33.517 31.823 -0.524 0.000 1.005 83 V HN 0.454 nan 8.190 nan 0.000 0.428 84 P HA 0.114 nan 4.420 nan 0.000 0.268 84 P C -0.530 176.429 177.300 -0.570 0.000 1.205 84 P CA -0.087 62.281 63.100 -1.219 0.000 0.771 84 P CB 0.334 31.603 31.700 -0.718 0.000 0.858 85 D N 3.693 123.936 120.400 -0.261 0.000 2.934 85 D HA 0.041 4.682 4.640 0.000 0.000 0.237 85 D C -0.065 176.268 176.300 0.056 0.000 1.158 85 D CA -0.029 53.937 54.000 -0.057 0.000 0.971 85 D CB -0.639 40.224 40.800 0.105 0.000 1.123 85 D HN 0.258 nan 8.370 nan 0.000 0.467 86 L N 0.443 121.671 121.223 0.009 0.000 2.439 86 L HA 0.493 4.833 4.340 0.000 0.000 0.269 86 L C 0.593 177.518 176.870 0.092 0.000 1.179 86 L CA -0.409 54.489 54.840 0.097 0.000 0.828 86 L CB 0.952 43.062 42.059 0.084 0.000 1.106 86 L HN 0.306 nan 8.230 nan 0.000 0.467 87 A N 2.161 125.075 122.820 0.157 0.000 2.515 87 A HA 0.795 5.115 4.320 0.000 0.000 0.298 87 A C -0.779 176.923 177.584 0.197 0.000 1.059 87 A CA -0.552 51.519 52.037 0.057 0.000 0.698 87 A CB 1.612 20.474 19.000 -0.231 0.000 1.289 87 A HN 0.725 nan 8.150 nan 0.000 0.404 88 A N 0.696 123.628 122.820 0.188 0.000 2.309 88 A HA 0.551 4.871 4.320 0.000 0.000 0.290 88 A C 0.027 177.795 177.584 0.307 0.000 1.206 88 A CA -0.287 51.945 52.037 0.324 0.000 0.850 88 A CB -0.323 18.962 19.000 0.474 0.000 1.118 88 A HN 0.846 nan 8.150 nan 0.000 0.523 89 Y N 1.896 122.320 120.300 0.206 0.000 2.421 89 Y HA -0.140 4.410 4.550 0.000 0.000 0.292 89 Y C 1.943 177.952 175.900 0.182 0.000 1.136 89 Y CA 1.880 60.114 58.100 0.224 0.000 1.255 89 Y CB 0.020 38.614 38.460 0.223 0.000 0.991 89 Y HN 0.826 nan 8.280 nan 0.000 0.552 90 N N -0.171 118.747 118.700 0.363 0.000 2.238 90 N HA 0.225 4.965 4.740 0.000 0.000 0.222 90 N C 0.044 175.749 175.510 0.325 0.000 1.133 90 N CA 0.282 53.511 53.050 0.300 0.000 0.854 90 N CB -0.162 38.482 38.487 0.262 0.000 1.041 90 N HN 0.033 nan 8.380 nan 0.000 0.510 91 A N 1.245 124.222 122.820 0.262 0.000 2.425 91 A HA 0.433 4.753 4.320 0.000 0.000 0.249 91 A C 1.112 178.642 177.584 -0.089 0.000 1.084 91 A CA -0.567 51.447 52.037 -0.038 0.000 0.781 91 A CB -0.069 18.872 19.000 -0.098 0.000 1.019 91 A HN 0.498 nan 8.150 nan 0.000 0.490 92 I N -0.098 120.371 120.570 -0.169 0.000 4.147 92 I HA 0.294 4.465 4.170 0.000 0.000 0.329 92 I C 0.322 176.359 176.117 -0.133 0.000 1.424 92 I CA 0.184 61.420 61.300 -0.106 0.000 1.127 92 I CB -0.102 37.865 38.000 -0.054 0.000 1.128 92 I HN 0.458 nan 8.210 nan 0.000 0.417 93 S N 0.972 116.556 115.700 -0.192 0.000 2.661 93 S HA 0.529 4.999 4.470 0.000 0.000 0.285 93 S C -0.560 173.942 174.600 -0.164 0.000 1.138 93 S CA -0.913 57.194 58.200 -0.156 0.000 0.855 93 S CB 1.931 65.042 63.200 -0.148 0.000 1.136 93 S HN 0.328 nan 8.310 nan 0.000 0.484 94 K N 0.007 120.330 120.400 -0.129 0.000 2.202 94 K HA 0.410 4.730 4.320 0.000 0.000 0.264 94 K C -2.778 173.756 176.600 -0.110 0.000 1.010 94 K CA -1.523 54.691 56.287 -0.122 0.000 0.940 94 K CB -0.248 32.187 32.500 -0.107 0.000 0.983 94 K HN 0.382 nan 8.250 nan 0.000 0.475 95 P HA 0.044 nan 4.420 nan 0.000 0.269 95 P C -0.923 176.331 177.300 -0.076 0.000 1.252 95 P CA 0.178 63.237 63.100 -0.068 0.000 0.780 95 P CB 0.378 32.063 31.700 -0.026 0.000 0.829 96 E N 3.264 123.411 120.200 -0.088 0.000 2.070 96 E HA 0.200 4.550 4.350 0.000 0.000 0.282 96 E C -0.574 175.973 176.600 -0.088 0.000 1.104 96 E CA -0.647 55.707 56.400 -0.077 0.000 0.876 96 E CB 0.451 30.108 29.700 -0.071 0.000 1.055 96 E HN 0.171 nan 8.360 nan 0.000 0.401 97 V N 7.167 127.041 119.914 -0.066 0.000 2.455 97 V HA 0.016 4.136 4.120 0.000 0.000 0.273 97 V C 1.199 177.262 176.094 -0.052 0.000 1.045 97 V CA 0.054 62.316 62.300 -0.063 0.000 0.976 97 V CB 0.907 32.719 31.823 -0.019 0.000 0.993 97 V HN 0.789 nan 8.190 nan 0.000 0.475 98 L N 3.809 124.995 121.223 -0.062 0.000 2.529 98 L HA 0.133 4.473 4.340 0.000 0.000 0.223 98 L C 1.081 177.927 176.870 -0.040 0.000 1.113 98 L CA 0.366 55.180 54.840 -0.042 0.000 0.861 98 L CB -0.171 41.870 42.059 -0.030 0.000 1.012 98 L HN 0.828 nan 8.230 nan 0.000 0.461 99 T N -3.324 111.199 114.554 -0.053 0.000 2.932 99 T HA 0.543 4.893 4.350 0.000 0.000 0.289 99 T C -2.622 172.062 174.700 -0.028 0.000 1.039 99 T CA -2.173 59.890 62.100 -0.062 0.000 1.024 99 T CB 1.332 70.125 68.868 -0.125 0.000 1.090 99 T HN -0.278 nan 8.240 nan 0.000 0.496 100 P HA 0.112 nan 4.420 nan 0.000 0.264 100 P C -0.467 176.861 177.300 0.048 0.000 1.183 100 P CA 0.006 63.106 63.100 -0.001 0.000 0.763 100 P CB 0.151 31.842 31.700 -0.015 0.000 0.807 101 Q N 2.255 122.091 119.800 0.060 0.000 3.150 101 Q HA 0.277 4.618 4.340 0.000 0.000 0.297 101 Q C -0.489 175.537 176.000 0.043 0.000 1.382 101 Q CA -0.072 55.803 55.803 0.120 0.000 1.059 101 Q CB -0.190 28.584 28.738 0.060 0.000 1.559 101 Q HN 0.411 nan 8.270 nan 0.000 0.548 102 L N 0.468 121.752 121.223 0.103 0.000 2.346 102 L HA 0.793 5.133 4.340 0.000 0.000 0.276 102 L C -0.285 176.652 176.870 0.110 0.000 1.006 102 L CA -1.009 53.853 54.840 0.037 0.000 0.817 102 L CB 1.709 43.780 42.059 0.021 0.000 1.272 102 L HN 0.261 nan 8.230 nan 0.000 0.421 103 A N 2.369 125.202 122.820 0.022 0.000 2.320 103 A HA 0.789 5.109 4.320 0.000 0.000 0.334 103 A C -0.638 176.957 177.584 0.018 0.000 1.147 103 A CA -0.605 51.475 52.037 0.071 0.000 0.820 103 A CB 1.340 20.334 19.000 -0.011 0.000 1.218 103 A HN 0.696 nan 8.150 nan 0.000 0.482 104 R N 0.641 121.143 120.500 0.004 0.000 2.229 104 R HA 0.546 4.886 4.340 0.000 0.000 0.328 104 R C -1.413 174.866 176.300 -0.035 0.000 1.009 104 R CA 0.017 56.111 56.100 -0.010 0.000 0.864 104 R CB 0.867 31.157 30.300 -0.016 0.000 1.085 104 R HN 0.431 nan 8.270 nan 0.000 0.453 105 V N 5.656 125.584 119.914 0.024 0.000 2.448 105 V HA 0.405 4.525 4.120 0.000 0.000 0.295 105 V C -0.299 175.872 176.094 0.129 0.000 1.025 105 V CA -0.863 61.468 62.300 0.051 0.000 0.859 105 V CB 1.806 33.706 31.823 0.129 0.000 0.988 105 V HN 0.509 nan 8.190 nan 0.000 0.431 106 V N 3.783 123.685 119.914 -0.020 0.000 2.743 106 V HA 0.230 4.350 4.120 0.000 0.000 0.301 106 V C 1.520 177.334 176.094 -0.467 0.000 1.057 106 V CA 0.363 62.581 62.300 -0.137 0.000 1.006 106 V CB 1.811 33.547 31.823 -0.145 0.000 1.024 106 V HN 1.057 nan 8.190 nan 0.000 0.473 107 S N 1.252 116.408 115.700 -0.907 0.000 2.469 107 S HA -0.174 4.296 4.470 0.000 0.000 0.238 107 S C 1.123 175.205 174.600 -0.862 0.000 0.998 107 S CA 1.272 58.419 58.200 -1.756 0.000 0.957 107 S CB -0.482 61.712 63.200 -1.678 0.000 0.764 107 S HN 0.967 nan 8.310 nan 0.000 0.514 108 D N 0.157 120.273 120.400 -0.473 0.000 2.340 108 D HA 0.250 4.890 4.640 0.000 0.000 0.220 108 D C 1.391 177.578 176.300 -0.187 0.000 1.039 108 D CA 0.588 54.424 54.000 -0.273 0.000 0.866 108 D CB -0.618 40.069 40.800 -0.188 0.000 0.913 108 D HN 0.599 nan 8.370 nan 0.000 0.523 109 G N -0.171 108.511 108.800 -0.196 0.000 2.159 109 G HA2 -0.240 3.720 3.960 0.000 0.000 0.227 109 G HA3 -0.240 3.720 3.960 0.000 0.000 0.227 109 G C -0.125 174.706 174.900 -0.115 0.000 0.986 109 G CA -0.248 44.794 45.100 -0.096 0.000 0.651 109 G HN 0.300 nan 8.290 nan 0.000 0.523 110 E N 0.238 120.349 120.200 -0.147 0.000 2.360 110 E HA 0.475 4.825 4.350 0.000 0.000 0.269 110 E C 0.265 176.709 176.600 -0.260 0.000 1.022 110 E CA -0.064 56.226 56.400 -0.182 0.000 0.887 110 E CB 1.905 31.524 29.700 -0.136 0.000 0.990 110 E HN 0.291 nan 8.360 nan 0.000 0.426 111 V N 3.837 123.468 119.914 -0.473 0.000 2.604 111 V HA 0.330 4.450 4.120 0.000 0.000 0.305 111 V C -0.510 175.239 176.094 -0.575 0.000 1.043 111 V CA -0.990 60.924 62.300 -0.643 0.000 0.888 111 V CB 1.791 32.876 31.823 -1.230 0.000 0.995 111 V HN 0.430 nan 8.190 nan 0.000 0.429 112 L N 5.315 126.352 121.223 -0.310 0.000 2.343 112 L HA 0.633 4.973 4.340 0.000 0.000 0.278 112 L C -1.499 175.372 176.870 0.002 0.000 0.996 112 L CA -0.340 54.418 54.840 -0.137 0.000 0.831 112 L CB 1.309 43.326 42.059 -0.069 0.000 1.232 112 L HN 0.653 nan 8.230 nan 0.000 0.413 113 Y N 6.038 126.311 120.300 -0.046 0.000 2.328 113 Y HA 0.655 5.205 4.550 0.000 0.000 0.336 113 Y C -0.903 175.031 175.900 0.056 0.000 0.960 113 Y CA -1.361 56.767 58.100 0.047 0.000 1.134 113 Y CB 1.817 40.405 38.460 0.213 0.000 1.166 113 Y HN 0.745 nan 8.280 nan 0.000 0.464 114 M N 10.442 129.826 119.600 -0.360 0.000 2.353 114 M HA 0.380 4.860 4.480 0.000 0.000 0.218 114 M C -2.911 173.095 176.300 -0.489 0.000 1.044 114 M CA -1.704 53.379 55.300 -0.361 0.000 0.615 114 M CB 0.769 33.243 32.600 -0.211 0.000 1.531 114 M HN 0.362 nan 8.290 nan 0.000 0.378 115 P HA 0.162 nan 4.420 nan 0.000 0.275 115 P C -0.724 176.419 177.300 -0.263 0.000 1.228 115 P CA -0.129 62.697 63.100 -0.457 0.000 0.786 115 P CB 1.442 32.853 31.700 -0.483 0.000 0.927 116 S N 2.011 117.595 115.700 -0.192 0.000 2.452 116 S HA 0.459 4.930 4.470 0.000 0.000 0.284 116 S C -0.161 174.348 174.600 -0.152 0.000 1.171 116 S CA -0.647 57.542 58.200 -0.018 0.000 1.064 116 S CB -0.676 62.577 63.200 0.087 0.000 0.967 116 S HN 0.252 nan 8.310 nan 0.000 0.484 117 I N 4.764 125.123 120.570 -0.352 0.000 2.465 117 I HA 0.456 4.627 4.170 0.000 0.000 0.291 117 I C 0.143 175.951 176.117 -0.516 0.000 1.014 117 I CA -0.741 60.268 61.300 -0.486 0.000 1.093 117 I CB 1.908 39.493 38.000 -0.692 0.000 1.267 117 I HN 0.500 nan 8.210 nan 0.000 0.431 118 R N 6.016 126.364 120.500 -0.253 0.000 2.294 118 R HA 0.525 4.865 4.340 0.000 0.000 0.319 118 R C -1.040 175.201 176.300 -0.099 0.000 0.984 118 R CA -0.284 55.735 56.100 -0.136 0.000 0.861 118 R CB 1.383 31.644 30.300 -0.066 0.000 1.104 118 R HN 0.711 nan 8.270 nan 0.000 0.451 119 Q N 3.102 122.897 119.800 -0.009 0.000 2.435 119 Q HA 0.356 4.696 4.340 0.000 0.000 0.282 119 Q C -1.393 174.444 176.000 -0.272 0.000 1.020 119 Q CA -0.878 54.843 55.803 -0.137 0.000 0.820 119 Q CB 2.072 30.753 28.738 -0.096 0.000 1.436 119 Q HN 0.563 nan 8.270 nan 0.000 0.395 120 R N 1.664 121.900 120.500 -0.439 0.000 2.407 120 R HA 0.549 4.889 4.340 0.000 0.000 0.303 120 R C -1.098 174.783 176.300 -0.698 0.000 0.981 120 R CA -0.244 55.630 56.100 -0.378 0.000 0.905 120 R CB 0.986 31.190 30.300 -0.160 0.000 1.099 120 R HN 0.366 nan 8.270 nan 0.000 0.459 121 F N -0.418 119.566 119.950 0.056 0.000 2.561 121 F HA 0.310 4.838 4.527 0.000 0.000 0.321 121 F C 0.561 176.387 175.800 0.043 0.000 1.065 121 F CA -0.874 57.158 58.000 0.052 0.000 0.934 121 F CB 2.123 41.154 39.000 0.051 0.000 1.215 121 F HN 0.290 nan 8.300 nan 0.000 0.471 122 S N 2.126 117.966 115.700 0.234 0.000 2.438 122 S HA 0.765 5.235 4.470 0.000 0.000 0.293 122 S C -0.695 174.004 174.600 0.165 0.000 1.141 122 S CA -0.304 57.990 58.200 0.158 0.000 1.080 122 S CB -0.194 63.076 63.200 0.116 0.000 0.978 122 S HN 0.912 nan 8.310 nan 0.000 0.479 123 c N 2.481 121.158 118.600 0.130 0.000 3.259 123 c HA 0.550 5.120 4.570 0.000 0.000 0.344 123 c C -0.938 173.200 174.090 0.080 0.000 1.401 123 c CA -1.053 55.335 56.329 0.098 0.000 1.219 123 c CB 0.409 42.972 42.510 0.088 0.000 1.521 123 c HN 0.663 nan 8.230 nan 0.000 0.455 124 D N 0.744 121.178 120.400 0.057 0.000 2.342 124 D HA 0.355 4.995 4.640 0.000 0.000 0.260 124 D C 0.788 177.110 176.300 0.036 0.000 1.278 124 D CA 0.222 54.244 54.000 0.037 0.000 0.910 124 D CB 1.041 41.851 40.800 0.015 0.000 1.079 124 D HN 0.478 nan 8.370 nan 0.000 0.496 125 V N 2.761 122.696 119.914 0.036 0.000 3.621 125 V HA -0.008 4.112 4.120 0.000 0.000 0.285 125 V C 0.967 177.037 176.094 -0.040 0.000 1.346 125 V CA 0.200 62.513 62.300 0.022 0.000 1.104 125 V CB -0.531 31.339 31.823 0.078 0.000 0.913 125 V HN 0.620 nan 8.190 nan 0.000 0.432 126 S N 1.165 116.846 115.700 -0.031 0.000 2.549 126 S HA 0.415 4.885 4.470 0.000 0.000 0.286 126 S C 1.323 175.876 174.600 -0.078 0.000 1.314 126 S CA 0.519 58.696 58.200 -0.039 0.000 1.062 126 S CB 0.841 64.027 63.200 -0.023 0.000 0.865 126 S HN 1.281 nan 8.310 nan 0.000 0.498 127 G N 1.261 110.018 108.800 -0.072 0.000 2.176 127 G HA2 -0.303 3.657 3.960 0.000 0.000 0.253 127 G HA3 -0.303 3.657 3.960 0.000 0.000 0.253 127 G C 0.634 175.453 174.900 -0.136 0.000 0.979 127 G CA 0.186 45.231 45.100 -0.091 0.000 0.641 127 G HN 1.362 nan 8.290 nan 0.000 0.530 128 V N 0.547 120.363 119.914 -0.163 0.000 2.380 128 V HA -0.060 4.060 4.120 0.000 0.000 0.251 128 V C 1.785 177.817 176.094 -0.103 0.000 1.063 128 V CA 2.936 65.099 62.300 -0.228 0.000 1.055 128 V CB -0.024 31.688 31.823 -0.184 0.000 0.657 128 V HN 0.408 nan 8.190 nan 0.000 0.455 129 D N -0.004 120.367 120.400 -0.050 0.000 2.587 129 D HA 0.166 4.807 4.640 0.000 0.000 0.233 129 D C 0.525 176.800 176.300 -0.041 0.000 1.213 129 D CA 0.548 54.529 54.000 -0.032 0.000 0.827 129 D CB -0.161 40.631 40.800 -0.013 0.000 1.006 129 D HN 0.735 nan 8.370 nan 0.000 0.490 130 T N -3.774 110.745 114.554 -0.057 0.000 2.905 130 T HA 0.348 4.698 4.350 0.000 0.000 0.283 130 T C 1.153 175.820 174.700 -0.055 0.000 1.031 130 T CA -0.604 61.466 62.100 -0.049 0.000 1.002 130 T CB 1.590 70.429 68.868 -0.048 0.000 1.200 130 T HN -0.215 nan 8.240 nan 0.000 0.560 131 E N 0.549 120.722 120.200 -0.045 0.000 2.216 131 E HA -0.044 4.306 4.350 0.000 0.000 0.192 131 E C 2.313 178.883 176.600 -0.050 0.000 0.988 131 E CA 1.254 57.629 56.400 -0.042 0.000 0.834 131 E CB -0.165 29.516 29.700 -0.032 0.000 0.772 131 E HN 0.775 nan 8.360 nan 0.000 0.479 132 S N 0.087 115.754 115.700 -0.055 0.000 2.461 132 S HA 0.116 4.586 4.470 0.000 0.000 0.228 132 S C 1.292 175.839 174.600 -0.089 0.000 1.005 132 S CA 0.531 58.694 58.200 -0.061 0.000 0.942 132 S CB -0.191 62.977 63.200 -0.054 0.000 0.776 132 S HN 0.339 nan 8.310 nan 0.000 0.514 133 G N 1.047 109.779 108.800 -0.113 0.000 2.796 133 G HA2 0.223 4.183 3.960 0.000 0.000 0.226 133 G HA3 0.223 4.183 3.960 0.000 0.000 0.226 133 G C -0.144 174.616 174.900 -0.234 0.000 1.381 133 G CA -0.503 44.483 45.100 -0.191 0.000 0.867 133 G HN 1.388 nan 8.290 nan 0.000 0.552 134 A N -0.967 121.604 122.820 -0.415 0.000 2.282 134 A HA 0.882 5.202 4.320 0.000 0.000 0.319 134 A C 0.368 177.802 177.584 -0.250 0.000 1.121 134 A CA 0.580 52.395 52.037 -0.369 0.000 0.836 134 A CB 1.344 20.017 19.000 -0.545 0.000 1.146 134 A HN 1.575 nan 8.150 nan 0.000 0.494 135 T N 1.264 115.757 114.554 -0.102 0.000 2.912 135 T HA 0.329 4.679 4.350 0.000 0.000 0.326 135 T C -0.712 174.001 174.700 0.022 0.000 1.080 135 T CA -0.181 61.905 62.100 -0.023 0.000 1.000 135 T CB 0.317 69.163 68.868 -0.036 0.000 1.008 135 T HN 0.756 nan 8.240 nan 0.000 0.473 136 c N 5.536 124.184 118.600 0.080 0.000 2.285 136 c HA 0.542 5.113 4.570 0.000 0.000 0.335 136 c C 0.350 174.408 174.090 -0.054 0.000 1.267 136 c CA -0.765 55.588 56.329 0.040 0.000 1.762 136 c CB -0.764 41.789 42.510 0.073 0.000 2.365 136 c HN 0.817 nan 8.230 nan 0.000 0.527 137 R N 5.489 125.960 120.500 -0.047 0.000 2.294 137 R HA 0.628 4.968 4.340 0.000 0.000 0.319 137 R C -0.964 175.271 176.300 -0.110 0.000 0.984 137 R CA -0.262 55.799 56.100 -0.065 0.000 0.861 137 R CB 1.214 31.497 30.300 -0.029 0.000 1.104 137 R HN 0.696 nan 8.270 nan 0.000 0.451 138 I N 2.655 123.124 120.570 -0.168 0.000 2.406 138 I HA 0.262 4.432 4.170 0.000 0.000 0.290 138 I C -0.131 175.916 176.117 -0.116 0.000 0.999 138 I CA -0.547 60.599 61.300 -0.257 0.000 1.124 138 I CB 1.770 39.426 38.000 -0.573 0.000 1.289 138 I HN 0.325 nan 8.210 nan 0.000 0.441 139 K N 7.752 128.144 120.400 -0.013 0.000 2.293 139 K HA 0.641 4.961 4.320 0.000 0.000 0.267 139 K C -1.353 175.336 176.600 0.148 0.000 1.010 139 K CA -0.409 55.895 56.287 0.030 0.000 0.875 139 K CB 1.035 33.540 32.500 0.008 0.000 1.106 139 K HN 0.572 nan 8.250 nan 0.000 0.450 140 I N 3.162 123.802 120.570 0.118 0.000 2.465 140 I HA 0.525 4.696 4.170 0.000 0.000 0.291 140 I C 0.067 176.322 176.117 0.230 0.000 1.014 140 I CA -0.590 60.836 61.300 0.210 0.000 1.093 140 I CB 2.224 40.293 38.000 0.116 0.000 1.267 140 I HN 0.826 nan 8.210 nan 0.000 0.431 141 G N 2.668 111.696 108.800 0.381 0.000 2.608 141 G HA2 0.352 4.312 3.960 0.000 0.000 0.291 141 G HA3 0.352 4.312 3.960 0.000 0.000 0.291 141 G C -1.445 173.694 174.900 0.398 0.000 1.425 141 G CA -0.536 44.780 45.100 0.360 0.000 0.787 141 G HN 0.441 nan 8.290 nan 0.000 0.484 142 S N -0.333 115.574 115.700 0.345 0.000 2.537 142 S HA 0.063 4.533 4.470 0.000 0.000 0.286 142 S C 1.032 175.856 174.600 0.373 0.000 1.299 142 S CA -0.218 58.188 58.200 0.343 0.000 1.067 142 S CB 0.179 63.593 63.200 0.356 0.000 0.864 142 S HN 0.552 nan 8.310 nan 0.000 0.494 143 W N 3.681 125.027 121.300 0.077 0.000 2.418 143 W HA -0.090 4.570 4.660 0.000 0.000 0.292 143 W C 1.672 178.146 176.519 -0.076 0.000 1.213 143 W CA 1.565 58.864 57.345 -0.078 0.000 1.283 143 W CB -0.154 29.227 29.460 -0.131 0.000 1.119 143 W HN 0.909 nan 8.180 nan 0.000 0.542 144 T N -4.352 110.259 114.554 0.095 0.000 3.058 144 T HA 0.179 4.529 4.350 0.000 0.000 0.278 144 T C -0.010 174.702 174.700 0.020 0.000 0.974 144 T CA -0.162 61.926 62.100 -0.021 0.000 0.893 144 T CB -0.392 68.432 68.868 -0.074 0.000 1.138 144 T HN -0.068 nan 8.240 nan 0.000 0.529 145 H N 2.943 122.162 119.070 0.248 0.000 2.581 145 H HA 0.358 4.914 4.556 0.000 0.000 0.308 145 H C 0.181 175.527 175.328 0.029 0.000 1.040 145 H CA -0.589 55.501 56.048 0.071 0.000 1.231 145 H CB 0.922 30.725 29.762 0.070 0.000 1.396 145 H HN 0.605 nan 8.280 nan 0.000 0.467 146 H N 0.089 119.093 119.070 -0.111 0.000 2.430 146 H HA 0.011 4.568 4.556 0.000 0.000 0.359 146 H C 1.339 176.565 175.328 -0.170 0.000 1.672 146 H CA -0.109 55.600 56.048 -0.565 0.000 1.445 146 H CB 0.390 29.664 29.762 -0.814 0.000 1.642 146 H HN 0.431 nan 8.280 nan 0.000 0.593 147 S N -0.895 114.854 115.700 0.082 0.000 2.474 147 S HA -0.118 4.352 4.470 0.000 0.000 0.235 147 S C 1.544 176.215 174.600 0.118 0.000 0.997 147 S CA 0.738 58.988 58.200 0.083 0.000 0.949 147 S CB -0.319 62.897 63.200 0.027 0.000 0.766 147 S HN 0.645 nan 8.310 nan 0.000 0.517 148 R N 0.566 121.217 120.500 0.252 0.000 2.299 148 R HA 0.228 4.568 4.340 0.000 0.000 0.197 148 R C 1.626 177.984 176.300 0.098 0.000 0.971 148 R CA 0.832 57.032 56.100 0.166 0.000 1.030 148 R CB 0.025 30.437 30.300 0.186 0.000 0.932 148 R HN 0.616 nan 8.270 nan 0.000 0.477 149 E N -0.379 119.852 120.200 0.051 0.000 2.354 149 E HA 0.234 4.584 4.350 0.000 0.000 0.203 149 E C 0.022 176.604 176.600 -0.031 0.000 0.841 149 E CA 0.284 56.670 56.400 -0.024 0.000 1.046 149 E CB 0.954 30.627 29.700 -0.044 0.000 1.040 149 E HN 0.040 nan 8.360 nan 0.000 0.504 150 I N 1.723 122.313 120.570 0.034 0.000 2.512 150 I HA 0.161 4.331 4.170 0.000 0.000 0.287 150 I C -0.754 175.418 176.117 0.091 0.000 1.069 150 I CA -0.693 60.645 61.300 0.062 0.000 1.056 150 I CB 2.095 40.158 38.000 0.105 0.000 1.229 150 I HN -0.024 nan 8.210 nan 0.000 0.429 151 S N 5.835 121.584 115.700 0.083 0.000 2.565 151 S HA 0.802 5.272 4.470 0.000 0.000 0.290 151 S C -0.445 174.215 174.600 0.101 0.000 1.150 151 S CA -0.698 57.554 58.200 0.087 0.000 1.058 151 S CB 1.955 65.196 63.200 0.068 0.000 1.032 151 S HN 0.420 nan 8.310 nan 0.000 0.510 152 V N -0.702 119.273 119.914 0.101 0.000 2.540 152 V HA 0.719 4.839 4.120 0.000 0.000 0.302 152 V C -1.250 174.894 176.094 0.084 0.000 1.035 152 V CA -0.702 61.660 62.300 0.104 0.000 0.873 152 V CB 1.464 33.356 31.823 0.116 0.000 0.992 152 V HN 0.942 nan 8.190 nan 0.000 0.428 153 D N 4.863 125.313 120.400 0.083 0.000 2.896 153 D HA 0.452 5.092 4.640 0.000 0.000 0.241 153 D C -3.050 173.289 176.300 0.065 0.000 1.188 153 D CA -1.045 52.995 54.000 0.067 0.000 0.879 153 D CB 3.136 43.976 40.800 0.066 0.000 1.553 153 D HN 0.421 nan 8.370 nan 0.000 0.515 154 P HA 0.126 nan 4.420 nan 0.000 0.275 154 P C -0.299 177.029 177.300 0.046 0.000 1.228 154 P CA -0.127 62.999 63.100 0.044 0.000 0.786 154 P CB 1.114 32.833 31.700 0.031 0.000 0.927 155 T N 0.878 115.462 114.554 0.050 0.000 2.907 155 T HA 0.547 4.897 4.350 0.000 0.000 0.292 155 T C -0.891 173.835 174.700 0.044 0.000 1.043 155 T CA -0.276 61.852 62.100 0.048 0.000 1.003 155 T CB 0.775 69.677 68.868 0.056 0.000 1.084 155 T HN 0.259 nan 8.240 nan 0.000 0.483 156 T N 3.667 118.244 114.554 0.039 0.000 2.863 156 T HA 0.603 4.954 4.350 0.000 0.000 0.285 156 T C -0.755 173.968 174.700 0.038 0.000 1.009 156 T CA -0.642 61.479 62.100 0.035 0.000 0.989 156 T CB 1.710 70.593 68.868 0.025 0.000 1.004 156 T HN 0.620 nan 8.240 nan 0.000 0.455 157 E N 0.787 121.011 120.200 0.040 0.000 2.264 157 E HA 0.379 4.729 4.350 0.000 0.000 0.260 157 E C 0.239 176.854 176.600 0.025 0.000 0.961 157 E CA -0.698 55.725 56.400 0.039 0.000 0.834 157 E CB 0.946 30.680 29.700 0.057 0.000 1.230 157 E HN 0.449 nan 8.360 nan 0.000 0.412 158 N N -0.255 118.458 118.700 0.020 0.000 2.521 158 N HA -0.025 4.715 4.740 0.000 0.000 0.188 158 N C -0.411 175.099 175.510 -0.001 0.000 1.146 158 N CA 0.081 53.136 53.050 0.009 0.000 0.893 158 N CB 0.146 38.638 38.487 0.010 0.000 0.975 158 N HN 0.337 nan 8.380 nan 0.000 0.451 159 S N -0.194 115.505 115.700 -0.001 0.000 2.579 159 S HA 0.031 4.501 4.470 0.000 0.000 0.275 159 S C 0.035 174.604 174.600 -0.052 0.000 1.345 159 S CA -0.954 57.227 58.200 -0.032 0.000 1.031 159 S CB 1.010 64.186 63.200 -0.039 0.000 0.892 159 S HN 0.214 nan 8.310 nan 0.000 0.529 160 D N 0.356 120.708 120.400 -0.080 0.000 2.399 160 D HA 0.099 4.739 4.640 0.000 0.000 0.241 160 D C 0.623 176.860 176.300 -0.105 0.000 1.133 160 D CA -0.130 53.822 54.000 -0.081 0.000 0.890 160 D CB 0.571 41.324 40.800 -0.079 0.000 1.201 160 D HN 0.520 nan 8.370 nan 0.000 0.432 161 D N 1.523 121.879 120.400 -0.072 0.000 2.310 161 D HA -0.090 4.550 4.640 0.000 0.000 0.212 161 D C 0.913 177.173 176.300 -0.066 0.000 0.965 161 D CA 0.706 54.674 54.000 -0.053 0.000 0.879 161 D CB 0.201 40.977 40.800 -0.040 0.000 0.921 161 D HN 0.197 nan 8.370 nan 0.000 0.510 162 S N 0.078 115.729 115.700 -0.083 0.000 2.556 162 S HA -0.005 4.465 4.470 0.000 0.000 0.216 162 S C 1.529 176.081 174.600 -0.081 0.000 0.970 162 S CA -0.276 57.913 58.200 -0.018 0.000 0.912 162 S CB 0.680 63.880 63.200 0.001 0.000 0.790 162 S HN 0.225 nan 8.310 nan 0.000 0.504 163 E N 0.606 120.638 120.200 -0.280 0.000 2.086 163 E HA -0.214 4.136 4.350 0.000 0.000 0.200 163 E C 0.370 176.690 176.600 -0.467 0.000 1.012 163 E CA 1.650 57.756 56.400 -0.489 0.000 0.812 163 E CB -0.020 29.159 29.700 -0.869 0.000 0.743 163 E HN 0.655 nan 8.360 nan 0.000 0.453 164 Y N -1.753 118.522 120.300 -0.041 0.000 2.507 164 Y HA 0.221 4.771 4.550 0.000 0.000 0.254 164 Y C -0.045 175.791 175.900 -0.107 0.000 1.171 164 Y CA -0.839 57.175 58.100 -0.144 0.000 1.238 164 Y CB -0.259 37.930 38.460 -0.452 0.000 1.148 164 Y HN -0.046 nan 8.280 nan 0.000 0.525 165 F N 1.612 121.514 119.950 -0.080 0.000 2.538 165 F HA 0.240 4.767 4.527 0.000 0.000 0.371 165 F C 1.032 176.810 175.800 -0.037 0.000 1.087 165 F CA -0.632 57.342 58.000 -0.044 0.000 1.250 165 F CB 0.672 39.658 39.000 -0.023 0.000 1.110 165 F HN -0.131 nan 8.300 nan 0.000 0.570 166 S N 5.040 120.390 115.700 -0.583 0.000 2.544 166 S HA -0.037 4.433 4.470 0.000 0.000 0.290 166 S C 1.115 175.492 174.600 -0.371 0.000 1.276 166 S CA -0.076 57.871 58.200 -0.422 0.000 1.075 166 S CB 0.253 63.230 63.200 -0.371 0.000 0.849 166 S HN 0.830 nan 8.310 nan 0.000 0.494 167 Q N 3.975 123.556 119.800 -0.366 0.000 2.488 167 Q HA -0.072 4.268 4.340 0.000 0.000 0.211 167 Q C 0.048 175.790 176.000 -0.430 0.000 0.967 167 Q CA 1.259 56.826 55.803 -0.393 0.000 0.926 167 Q CB -0.216 28.216 28.738 -0.509 0.000 0.992 167 Q HN 0.911 nan 8.270 nan 0.000 0.506 168 Y N 0.284 120.551 120.300 -0.055 0.000 2.467 168 Y HA 0.305 4.855 4.550 0.000 0.000 0.250 168 Y C 1.001 176.877 175.900 -0.041 0.000 1.155 168 Y CA -0.698 57.379 58.100 -0.038 0.000 1.249 168 Y CB 0.455 38.894 38.460 -0.035 0.000 1.146 168 Y HN 0.027 nan 8.280 nan 0.000 0.524 169 S N 0.723 116.430 115.700 0.011 0.000 2.566 169 S HA 0.001 4.471 4.470 0.000 0.000 0.280 169 S C 1.524 176.188 174.600 0.108 0.000 1.343 169 S CA -0.233 58.002 58.200 0.059 0.000 1.036 169 S CB 0.692 63.865 63.200 -0.045 0.000 0.866 169 S HN 0.460 nan 8.310 nan 0.000 0.526 170 R N 1.075 121.621 120.500 0.078 0.000 2.299 170 R HA 0.139 4.479 4.340 0.000 0.000 0.197 170 R C -0.539 175.511 176.300 -0.416 0.000 0.971 170 R CA 0.473 56.450 56.100 -0.204 0.000 1.030 170 R CB 0.073 30.132 30.300 -0.402 0.000 0.932 170 R HN 0.518 nan 8.270 nan 0.000 0.477 171 F N 0.275 120.367 119.950 0.236 0.000 2.556 171 F HA 0.286 4.813 4.527 0.000 0.000 0.327 171 F C 0.118 176.129 175.800 0.352 0.000 1.059 171 F CA -1.209 56.970 58.000 0.297 0.000 0.953 171 F CB 1.298 40.535 39.000 0.395 0.000 1.227 171 F HN -0.091 nan 8.300 nan 0.000 0.478 172 E N 0.900 121.321 120.200 0.368 0.000 2.288 172 E HA 0.646 4.996 4.350 0.000 0.000 0.268 172 E C -1.485 175.096 176.600 -0.031 0.000 0.885 172 E CA -0.802 55.695 56.400 0.162 0.000 0.767 172 E CB 2.532 32.295 29.700 0.105 0.000 1.220 172 E HN 0.512 nan 8.360 nan 0.000 0.427 173 I N 3.233 123.630 120.570 -0.288 0.000 2.342 173 I HA 0.098 4.268 4.170 0.000 0.000 0.291 173 I C 0.836 176.865 176.117 -0.147 0.000 1.010 173 I CA -0.454 60.663 61.300 -0.305 0.000 1.308 173 I CB 0.977 38.650 38.000 -0.546 0.000 1.400 173 I HN 0.592 nan 8.210 nan 0.000 0.488 174 L N 3.943 125.110 121.223 -0.094 0.000 2.253 174 L HA 0.267 4.607 4.340 0.000 0.000 0.205 174 L C 0.146 176.974 176.870 -0.069 0.000 1.078 174 L CA 0.746 55.545 54.840 -0.067 0.000 0.805 174 L CB 0.038 42.065 42.059 -0.053 0.000 0.963 174 L HN 0.602 nan 8.230 nan 0.000 0.459 175 D N -1.511 118.841 120.400 -0.080 0.000 2.706 175 D HA 0.339 4.979 4.640 0.000 0.000 0.227 175 D C -1.522 174.734 176.300 -0.073 0.000 1.233 175 D CA -0.119 53.842 54.000 -0.065 0.000 0.768 175 D CB 2.898 43.669 40.800 -0.047 0.000 1.490 175 D HN -0.349 nan 8.370 nan 0.000 0.458 176 V N 2.301 122.189 119.914 -0.043 0.000 2.443 176 V HA 0.661 4.781 4.120 0.000 0.000 0.293 176 V C 0.243 176.339 176.094 0.003 0.000 1.021 176 V CA -0.523 61.771 62.300 -0.010 0.000 0.848 176 V CB 1.479 33.340 31.823 0.065 0.000 0.998 176 V HN 0.715 nan 8.190 nan 0.000 0.424 177 T N 2.074 116.628 114.554 -0.001 0.000 2.930 177 T HA 0.846 5.196 4.350 0.000 0.000 0.290 177 T C -1.028 173.675 174.700 0.004 0.000 1.052 177 T CA -0.910 61.190 62.100 0.000 0.000 1.017 177 T CB 2.374 71.236 68.868 -0.009 0.000 1.137 177 T HN 0.641 nan 8.240 nan 0.000 0.511 178 Q N 0.360 120.163 119.800 0.004 0.000 2.345 178 Q HA 0.583 4.923 4.340 0.000 0.000 0.275 178 Q C -1.589 174.412 176.000 0.001 0.000 1.063 178 Q CA -1.078 54.727 55.803 0.003 0.000 0.819 178 Q CB 2.991 31.734 28.738 0.009 0.000 1.356 178 Q HN 0.718 nan 8.270 nan 0.000 0.418 179 K N 1.392 121.790 120.400 -0.002 0.000 2.371 179 K HA 0.395 4.715 4.320 0.000 0.000 0.251 179 K C -1.368 175.233 176.600 0.001 0.000 0.934 179 K CA -0.658 55.628 56.287 -0.002 0.000 0.798 179 K CB 2.392 34.887 32.500 -0.009 0.000 1.204 179 K HN 0.621 nan 8.250 nan 0.000 0.427 180 K N 3.011 123.414 120.400 0.005 0.000 2.130 180 K HA 0.306 4.627 4.320 0.000 0.000 0.268 180 K C -0.892 175.710 176.600 0.003 0.000 0.983 180 K CA -0.502 55.792 56.287 0.012 0.000 0.893 180 K CB 0.899 33.411 32.500 0.020 0.000 1.066 180 K HN 0.530 nan 8.250 nan 0.000 0.450 181 N N 1.268 119.970 118.700 0.003 0.000 2.405 181 N HA 0.215 4.955 4.740 0.000 0.000 0.285 181 N C -1.597 173.917 175.510 0.007 0.000 1.262 181 N CA -0.789 52.257 53.050 -0.007 0.000 0.773 181 N CB 2.175 40.645 38.487 -0.029 0.000 1.490 181 N HN 0.449 nan 8.380 nan 0.000 0.486 182 S N 0.702 116.399 115.700 -0.006 0.000 2.707 182 S HA 0.542 5.012 4.470 0.000 0.000 0.312 182 S C -0.886 173.694 174.600 -0.033 0.000 1.116 182 S CA -0.507 57.697 58.200 0.006 0.000 1.078 182 S CB 0.378 63.577 63.200 -0.001 0.000 0.997 182 S HN 0.263 nan 8.310 nan 0.000 0.477 183 V N 3.584 123.479 119.914 -0.031 0.000 2.769 183 V HA 0.613 4.733 4.120 0.000 0.000 0.312 183 V C 0.057 176.012 176.094 -0.233 0.000 1.061 183 V CA -0.732 61.442 62.300 -0.210 0.000 0.931 183 V CB 2.288 33.879 31.823 -0.386 0.000 1.010 183 V HN 0.738 nan 8.190 nan 0.000 0.433 184 T N 3.408 117.764 114.554 -0.331 0.000 2.779 184 T HA 0.660 5.010 4.350 0.000 0.000 0.280 184 T C -0.957 173.513 174.700 -0.382 0.000 0.987 184 T CA -0.080 61.910 62.100 -0.183 0.000 0.966 184 T CB 0.590 69.406 68.868 -0.085 0.000 0.933 184 T HN 0.439 nan 8.240 nan 0.000 0.442 185 Y N 0.351 120.695 120.300 0.073 0.000 2.596 185 Y HA 0.381 4.931 4.550 0.000 0.000 0.326 185 Y C 1.901 177.808 175.900 0.012 0.000 1.167 185 Y CA -0.836 57.272 58.100 0.014 0.000 1.246 185 Y CB 1.132 39.556 38.460 -0.059 0.000 1.347 185 Y HN 0.544 nan 8.280 nan 0.000 0.515 186 S N -0.289 115.509 115.700 0.163 0.000 2.436 186 S HA -0.150 4.321 4.470 0.000 0.000 0.228 186 S C 1.943 176.586 174.600 0.072 0.000 1.014 186 S CA 1.156 59.407 58.200 0.085 0.000 0.950 186 S CB -0.529 62.710 63.200 0.065 0.000 0.784 186 S HN 0.894 nan 8.310 nan 0.000 0.504 187 C N 0.535 119.878 119.300 0.071 0.000 2.419 187 C HA 0.165 4.625 4.460 0.000 0.000 0.281 187 C C 1.005 176.028 174.990 0.055 0.000 1.336 187 C CA -1.293 57.746 59.018 0.035 0.000 1.770 187 C CB -1.883 25.844 27.740 -0.022 0.000 1.929 187 C HN 0.514 nan 8.230 nan 0.000 0.509 188 C N -0.027 119.333 119.300 0.100 0.000 2.985 188 C HA 0.523 4.984 4.460 0.000 0.000 0.314 188 C C -1.552 173.515 174.990 0.128 0.000 1.215 188 C CA -0.603 58.495 59.018 0.135 0.000 1.414 188 C CB 1.497 29.379 27.740 0.237 0.000 1.842 188 C HN 0.293 nan 8.230 nan 0.000 0.477 189 P HA 0.087 nan 4.420 nan 0.000 0.249 189 P C 0.105 177.396 177.300 -0.015 0.000 1.229 189 P CA 1.015 64.130 63.100 0.025 0.000 0.788 189 P CB 0.531 32.229 31.700 -0.003 0.000 1.072 190 E N 0.222 120.420 120.200 -0.003 0.000 2.227 190 E HA 0.548 4.898 4.350 0.000 0.000 0.268 190 E C -0.239 176.299 176.600 -0.102 0.000 0.990 190 E CA -0.954 55.339 56.400 -0.178 0.000 0.856 190 E CB 2.028 31.435 29.700 -0.487 0.000 1.159 190 E HN -0.042 nan 8.360 nan 0.000 0.401 191 A N 1.903 124.621 122.820 -0.171 0.000 2.331 191 A HA 0.458 4.778 4.320 0.000 0.000 0.283 191 A C -1.138 176.362 177.584 -0.140 0.000 1.142 191 A CA -0.173 51.828 52.037 -0.060 0.000 0.812 191 A CB 0.034 19.002 19.000 -0.054 0.000 1.074 191 A HN 0.469 nan 8.150 nan 0.000 0.497 192 Y N 0.827 121.214 120.300 0.145 0.000 2.364 192 Y HA 0.355 4.905 4.550 0.000 0.000 0.340 192 Y C 0.533 176.521 175.900 0.146 0.000 0.975 192 Y CA -0.474 57.748 58.100 0.202 0.000 1.089 192 Y CB 1.569 40.210 38.460 0.302 0.000 1.192 192 Y HN 0.703 nan 8.280 nan 0.000 0.454 193 E N 2.317 122.667 120.200 0.250 0.000 2.343 193 E HA 0.294 4.644 4.350 0.000 0.000 0.269 193 E C -1.166 175.533 176.600 0.164 0.000 1.047 193 E CA -0.500 55.996 56.400 0.160 0.000 0.874 193 E CB 0.959 30.730 29.700 0.117 0.000 1.033 193 E HN 0.673 nan 8.360 nan 0.000 0.409 194 D N -0.842 119.610 120.400 0.087 0.000 2.581 194 D HA 0.411 5.051 4.640 0.000 0.000 0.232 194 D C -1.291 175.032 176.300 0.037 0.000 1.143 194 D CA -0.793 53.241 54.000 0.056 0.000 0.881 194 D CB 1.215 41.980 40.800 -0.058 0.000 1.500 194 D HN 0.107 nan 8.370 nan 0.000 0.458 195 V N 0.651 120.589 119.914 0.041 0.000 2.435 195 V HA 0.341 4.461 4.120 0.000 0.000 0.290 195 V C -0.215 175.877 176.094 -0.002 0.000 1.030 195 V CA -0.707 61.606 62.300 0.021 0.000 0.881 195 V CB 1.315 33.156 31.823 0.030 0.000 0.983 195 V HN 0.549 nan 8.190 nan 0.000 0.445 196 E N 3.068 123.259 120.200 -0.015 0.000 2.146 196 E HA 0.446 4.796 4.350 0.000 0.000 0.282 196 E C -1.100 175.483 176.600 -0.029 0.000 0.989 196 E CA -0.350 56.033 56.400 -0.028 0.000 0.799 196 E CB 1.874 31.558 29.700 -0.028 0.000 1.088 196 E HN 0.470 nan 8.360 nan 0.000 0.397 197 V N 3.269 123.155 119.914 -0.047 0.000 2.347 197 V HA 0.181 4.301 4.120 0.000 0.000 0.280 197 V C -0.205 175.869 176.094 -0.034 0.000 1.021 197 V CA -0.548 61.735 62.300 -0.028 0.000 0.847 197 V CB 1.526 33.331 31.823 -0.031 0.000 0.990 197 V HN 0.581 nan 8.190 nan 0.000 0.444 198 S N 5.781 121.467 115.700 -0.024 0.000 2.420 198 S HA 0.509 4.979 4.470 0.000 0.000 0.313 198 S C -0.451 174.106 174.600 -0.072 0.000 1.079 198 S CA -0.339 57.834 58.200 -0.046 0.000 1.104 198 S CB 0.882 64.062 63.200 -0.033 0.000 0.969 198 S HN 0.576 nan 8.310 nan 0.000 0.471 199 L N 5.169 126.308 121.223 -0.141 0.000 2.262 199 L HA 0.413 4.753 4.340 0.000 0.000 0.288 199 L C -0.064 176.770 176.870 -0.060 0.000 1.035 199 L CA -0.054 54.626 54.840 -0.268 0.000 0.820 199 L CB 0.436 42.078 42.059 -0.695 0.000 1.204 199 L HN 0.606 nan 8.230 nan 0.000 0.424 200 N N 5.483 124.152 118.700 -0.053 0.000 2.439 200 N HA 0.448 5.188 4.740 0.000 0.000 0.249 200 N C -1.433 174.101 175.510 0.040 0.000 1.003 200 N CA -0.420 52.624 53.050 -0.009 0.000 0.942 200 N CB 0.616 39.073 38.487 -0.050 0.000 1.115 200 N HN 0.507 nan 8.380 nan 0.000 0.505 201 F N 1.836 121.686 119.950 -0.167 0.000 2.645 201 F HA 0.637 5.164 4.527 0.000 0.000 0.310 201 F C -1.110 174.673 175.800 -0.029 0.000 1.102 201 F CA -1.212 56.703 58.000 -0.142 0.000 0.952 201 F CB 1.050 39.915 39.000 -0.225 0.000 1.326 201 F HN 0.406 nan 8.300 nan 0.000 0.456 202 R N 1.107 121.612 120.500 0.008 0.000 2.817 202 R HA 0.573 4.913 4.340 0.000 0.000 0.268 202 R C -1.660 174.772 176.300 0.220 0.000 1.027 202 R CA -1.230 54.855 56.100 -0.025 0.000 0.928 202 R CB 1.789 32.056 30.300 -0.055 0.000 1.228 202 R HN 0.728 nan 8.270 nan 0.000 0.469 203 K N 1.689 122.156 120.400 0.112 0.000 2.298 203 K HA 0.153 4.473 4.320 0.000 0.000 0.280 203 K C -0.322 176.234 176.600 -0.073 0.000 1.032 203 K CA -0.213 56.029 56.287 -0.075 0.000 0.958 203 K CB 0.949 33.375 32.500 -0.123 0.000 0.978 203 K HN 0.370 nan 8.250 nan 0.000 0.472 204 K N 0.769 121.100 120.400 -0.115 0.000 2.230 204 K HA 0.033 4.353 4.320 0.000 0.000 0.253 204 K C 0.618 177.181 176.600 -0.062 0.000 1.008 204 K CA -0.259 55.996 56.287 -0.052 0.000 0.910 204 K CB 0.272 32.751 32.500 -0.035 0.000 0.994 204 K HN 0.742 nan 8.250 nan 0.000 0.495 205 G N 1.240 110.019 108.800 -0.034 0.000 2.224 205 G HA2 -0.167 3.793 3.960 0.000 0.000 0.239 205 G HA3 -0.167 3.793 3.960 0.000 0.000 0.239 205 G C 0.989 175.865 174.900 -0.039 0.000 1.240 205 G CA -0.055 45.027 45.100 -0.031 0.000 0.896 205 G HN 0.803 nan 8.290 nan 0.000 0.496 206 R N 0.989 121.464 120.500 -0.040 0.000 2.241 206 R HA -0.052 4.288 4.340 0.000 0.000 0.224 206 R C 1.197 177.482 176.300 -0.025 0.000 1.101 206 R CA 1.265 57.341 56.100 -0.040 0.000 0.995 206 R CB -0.290 29.989 30.300 -0.034 0.000 0.870 206 R HN 0.490 nan 8.270 nan 0.000 0.463 207 S N 0.000 115.690 115.700 -0.017 0.000 2.498 207 S HA 0.000 4.470 4.470 0.000 0.000 0.327 207 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 207 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 207 S HN 0.000 nan 8.310 nan 0.000 0.517