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 1ir2_1_M DATA FIRST_RESID 2 DATA SEQUENCE MVWTPVNNKM FETFSYLPPL SDEQIAAQVD YIVANGWIPC LEFAESDKAY DATA SEQUENCE VSNESAIRFG SVSCLYYDNR YWTMWKLPMF GCRDPMQVLR EIVACTKAFP DATA SEQUENCE DAYVRLVAFD NQKQVQIMGF LVQRPKSARD WQPANKRSV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.364 176.300 0.107 0.000 1.140 2 M CA 0.000 55.346 55.300 0.076 0.000 0.988 2 M CB 0.000 32.653 32.600 0.088 0.000 1.302 3 V N 2.102 122.071 119.914 0.092 0.000 2.383 3 V HA 0.269 4.389 4.120 0.000 0.000 0.275 3 V C -0.482 175.705 176.094 0.155 0.000 1.036 3 V CA -0.307 62.063 62.300 0.117 0.000 0.889 3 V CB 1.416 33.279 31.823 0.066 0.000 0.985 3 V HN 0.831 nan 8.190 nan 0.000 0.459 4 W N 4.644 125.954 121.300 0.017 0.000 2.446 4 W HA 0.127 4.787 4.660 -0.000 0.000 0.316 4 W C 0.551 177.077 176.519 0.013 0.000 1.376 4 W CA 0.012 57.370 57.345 0.022 0.000 1.300 4 W CB 1.079 30.561 29.460 0.038 0.000 1.351 4 W HN 0.608 nan 8.180 nan 0.000 0.530 5 T N 8.093 122.478 114.554 -0.281 0.000 2.870 5 T HA 0.087 4.437 4.350 0.000 0.000 0.300 5 T C -0.988 173.634 174.700 -0.130 0.000 0.989 5 T CA -1.064 60.924 62.100 -0.186 0.000 1.139 5 T CB 1.266 69.997 68.868 -0.229 0.000 0.920 5 T HN 0.403 nan 8.240 nan 0.000 0.537 6 P HA 0.176 nan 4.420 nan 0.000 0.257 6 P C -0.167 177.120 177.300 -0.021 0.000 1.241 6 P CA -0.004 63.106 63.100 0.017 0.000 0.816 6 P CB 0.329 32.053 31.700 0.040 0.000 1.150 7 V N 1.605 121.486 119.914 -0.054 0.000 2.407 7 V HA 0.190 4.310 4.120 0.000 0.000 0.278 7 V C 0.556 176.606 176.094 -0.073 0.000 1.037 7 V CA -0.466 61.801 62.300 -0.056 0.000 0.900 7 V CB -0.378 31.411 31.823 -0.056 0.000 0.983 7 V HN 0.194 nan 8.190 nan 0.000 0.459 8 N N 3.356 122.026 118.700 -0.050 0.000 2.705 8 N HA -0.212 4.528 4.740 0.000 0.000 0.255 8 N C 0.213 175.700 175.510 -0.039 0.000 1.008 8 N CA 0.512 53.539 53.050 -0.037 0.000 0.742 8 N CB -0.558 37.892 38.487 -0.062 0.000 0.906 8 N HN 0.730 nan 8.380 nan 0.000 0.541 9 N N 0.682 119.366 118.700 -0.028 0.000 2.553 9 N HA 0.074 4.814 4.740 0.000 0.000 0.298 9 N C -0.895 174.645 175.510 0.051 0.000 1.596 9 N CA -0.238 52.797 53.050 -0.024 0.000 0.910 9 N CB 0.433 38.844 38.487 -0.127 0.000 1.336 9 N HN 0.108 nan 8.380 nan 0.000 0.497 10 K N 0.591 121.045 120.400 0.090 0.000 2.436 10 K HA 0.078 4.398 4.320 0.000 0.000 0.275 10 K C 0.468 177.185 176.600 0.195 0.000 0.999 10 K CA 0.215 56.539 56.287 0.063 0.000 0.980 10 K CB 0.683 33.182 32.500 -0.001 0.000 0.919 10 K HN 0.226 nan 8.250 nan 0.000 0.484 11 M N 1.266 120.949 119.600 0.137 0.000 2.849 11 M HA 0.394 4.874 4.480 0.000 0.000 0.299 11 M C -0.100 176.306 176.300 0.176 0.000 1.223 11 M CA -0.628 54.782 55.300 0.183 0.000 0.856 11 M CB 0.522 33.219 32.600 0.163 0.000 1.680 11 M HN 0.453 nan 8.290 nan 0.000 0.506 12 F N 0.664 120.723 119.950 0.183 0.000 2.556 12 F HA 0.215 4.742 4.527 0.000 0.000 0.384 12 F C 0.246 176.097 175.800 0.085 0.000 1.493 12 F CA -0.033 58.047 58.000 0.133 0.000 1.119 12 F CB 0.476 39.548 39.000 0.120 0.000 1.280 12 F HN 0.525 nan 8.300 nan 0.000 0.525 13 E N -1.064 119.228 120.200 0.154 0.000 3.395 13 E HA -0.246 4.104 4.350 0.000 0.000 0.254 13 E C 0.032 176.694 176.600 0.104 0.000 1.446 13 E CA 1.124 57.575 56.400 0.084 0.000 2.083 13 E CB -1.045 28.647 29.700 -0.013 0.000 2.051 13 E HN 0.181 nan 8.360 nan 0.000 0.502 14 T N 1.484 116.014 114.554 -0.039 0.000 2.709 14 T HA 0.076 4.426 4.350 0.000 0.000 0.269 14 T C 0.573 175.201 174.700 -0.120 0.000 1.008 14 T CA 1.317 63.280 62.100 -0.229 0.000 1.194 14 T CB -0.483 68.095 68.868 -0.484 0.000 0.986 14 T HN 0.396 nan 8.240 nan 0.000 0.508 15 F N 0.591 120.609 119.950 0.113 0.000 2.544 15 F HA -0.281 4.246 4.527 0.000 0.000 0.389 15 F C 2.007 177.897 175.800 0.149 0.000 0.588 15 F CA 0.773 58.822 58.000 0.081 0.000 1.461 15 F CB -2.715 36.258 39.000 -0.045 0.000 1.995 15 F HN 0.672 nan 8.300 nan 0.000 0.282 16 S N -1.343 114.587 115.700 0.383 0.000 2.555 16 S HA -0.067 4.403 4.470 0.000 0.000 0.230 16 S C 1.301 176.041 174.600 0.233 0.000 0.978 16 S CA 1.172 59.554 58.200 0.304 0.000 0.934 16 S CB -0.502 62.885 63.200 0.311 0.000 0.766 16 S HN 0.451 nan 8.310 nan 0.000 0.533 17 Y N 1.240 121.667 120.300 0.212 0.000 2.457 17 Y HA 0.509 5.059 4.550 -0.000 0.000 0.263 17 Y C 0.759 176.768 175.900 0.181 0.000 1.164 17 Y CA -0.648 57.580 58.100 0.213 0.000 1.274 17 Y CB 0.052 38.617 38.460 0.174 0.000 1.097 17 Y HN 0.220 nan 8.280 nan 0.000 0.523 18 L N 0.349 121.732 121.223 0.267 0.000 2.387 18 L HA 0.429 4.769 4.340 0.000 0.000 0.266 18 L C -2.097 174.840 176.870 0.111 0.000 1.059 18 L CA -2.253 52.681 54.840 0.157 0.000 0.801 18 L CB 0.640 42.749 42.059 0.083 0.000 1.223 18 L HN -0.168 nan 8.230 nan 0.000 0.456 19 P HA 0.131 nan 4.420 nan 0.000 0.269 19 P C -2.482 174.841 177.300 0.039 0.000 1.215 19 P CA -0.843 62.294 63.100 0.062 0.000 0.780 19 P CB -0.237 31.485 31.700 0.038 0.000 0.898 20 P HA -0.035 nan 4.420 nan 0.000 0.260 20 P C -0.604 176.687 177.300 -0.015 0.000 1.172 20 P CA 0.302 63.416 63.100 0.024 0.000 0.760 20 P CB 0.114 31.838 31.700 0.040 0.000 0.773 21 L N 3.095 124.292 121.223 -0.044 0.000 2.455 21 L HA 0.077 4.417 4.340 0.000 0.000 0.272 21 L C 1.116 177.956 176.870 -0.050 0.000 1.174 21 L CA 0.740 55.524 54.840 -0.093 0.000 0.869 21 L CB -0.224 41.735 42.059 -0.165 0.000 1.130 21 L HN 0.421 nan 8.230 nan 0.000 0.474 22 S N 0.915 116.581 115.700 -0.056 0.000 2.614 22 S HA 0.141 4.611 4.470 0.000 0.000 0.265 22 S C 0.728 175.314 174.600 -0.024 0.000 1.303 22 S CA -0.626 57.555 58.200 -0.032 0.000 1.000 22 S CB 0.656 63.836 63.200 -0.033 0.000 0.935 22 S HN 0.626 nan 8.310 nan 0.000 0.551 23 D N 0.413 120.807 120.400 -0.009 0.000 2.265 23 D HA -0.080 4.560 4.640 0.000 0.000 0.208 23 D C 1.714 178.014 176.300 -0.000 0.000 0.977 23 D CA 1.416 55.417 54.000 0.003 0.000 0.871 23 D CB -0.078 40.724 40.800 0.002 0.000 0.925 23 D HN 0.836 nan 8.370 nan 0.000 0.485 24 E N 0.046 120.238 120.200 -0.014 0.000 2.112 24 E HA -0.142 4.208 4.350 0.000 0.000 0.190 24 E C 1.731 178.311 176.600 -0.034 0.000 0.979 24 E CA 0.597 56.986 56.400 -0.018 0.000 0.814 24 E CB 0.158 29.845 29.700 -0.022 0.000 0.762 24 E HN 0.315 nan 8.360 nan 0.000 0.460 25 Q N 0.022 119.784 119.800 -0.063 0.000 2.172 25 Q HA -0.059 4.281 4.340 0.000 0.000 0.200 25 Q C 2.177 178.107 176.000 -0.116 0.000 0.964 25 Q CA 0.912 56.642 55.803 -0.121 0.000 0.855 25 Q CB 0.144 28.775 28.738 -0.178 0.000 0.918 25 Q HN 0.395 nan 8.270 nan 0.000 0.444 26 I N 0.456 121.001 120.570 -0.041 0.000 2.286 26 I HA -0.205 3.965 4.170 0.000 0.000 0.245 26 I C 2.366 178.546 176.117 0.106 0.000 1.104 26 I CA 0.755 62.097 61.300 0.069 0.000 1.397 26 I CB -0.344 37.739 38.000 0.139 0.000 1.072 26 I HN 0.139 nan 8.210 nan 0.000 0.417 27 A N 0.922 123.777 122.820 0.058 0.000 1.933 27 A HA -0.174 4.146 4.320 0.000 0.000 0.218 27 A C 2.534 180.158 177.584 0.067 0.000 1.175 27 A CA 1.872 53.946 52.037 0.062 0.000 0.628 27 A CB -0.709 18.312 19.000 0.035 0.000 0.814 27 A HN 0.435 nan 8.150 nan 0.000 0.444 28 A N -1.119 121.720 122.820 0.033 0.000 1.898 28 A HA -0.164 4.156 4.320 0.000 0.000 0.216 28 A C 2.113 179.748 177.584 0.086 0.000 1.181 28 A CA 1.584 53.638 52.037 0.029 0.000 0.620 28 A CB -0.437 18.542 19.000 -0.035 0.000 0.819 28 A HN 0.491 nan 8.150 nan 0.000 0.442 29 Q N -0.206 119.647 119.800 0.088 0.000 2.124 29 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 29 Q C 2.317 178.521 176.000 0.339 0.000 0.977 29 Q CA 1.559 57.493 55.803 0.218 0.000 0.850 29 Q CB -0.786 28.078 28.738 0.209 0.000 0.901 29 Q HN 0.499 nan 8.270 nan 0.000 0.429 30 V N 1.891 121.962 119.914 0.261 0.000 2.343 30 V HA -0.222 3.898 4.120 0.000 0.000 0.247 30 V C 1.782 177.981 176.094 0.174 0.000 1.051 30 V CA 1.890 64.316 62.300 0.211 0.000 1.036 30 V CB -0.522 31.389 31.823 0.147 0.000 0.654 30 V HN 0.247 nan 8.190 nan 0.000 0.451 31 D N -0.990 119.500 120.400 0.151 0.000 2.144 31 D HA -0.202 4.438 4.640 0.000 0.000 0.199 31 D C 1.948 178.333 176.300 0.143 0.000 0.984 31 D CA 1.384 55.452 54.000 0.114 0.000 0.834 31 D CB -0.212 40.643 40.800 0.092 0.000 0.955 31 D HN 0.546 nan 8.370 nan 0.000 0.465 32 Y N 1.621 121.964 120.300 0.072 0.000 2.181 32 Y HA -0.170 4.380 4.550 -0.000 0.000 0.288 32 Y C 2.234 178.176 175.900 0.071 0.000 1.146 32 Y CA 1.016 59.163 58.100 0.079 0.000 1.164 32 Y CB -0.440 38.120 38.460 0.166 0.000 0.982 32 Y HN -0.085 nan 8.280 nan 0.000 0.515 33 I N -1.317 119.371 120.570 0.198 0.000 2.127 33 I HA -0.337 3.833 4.170 0.000 0.000 0.241 33 I C 2.244 178.335 176.117 -0.044 0.000 1.075 33 I CA 1.530 62.942 61.300 0.187 0.000 1.334 33 I CB -0.752 37.397 38.000 0.249 0.000 1.040 33 I HN 0.035 nan 8.210 nan 0.000 0.405 34 V N 1.145 121.049 119.914 -0.016 0.000 2.343 34 V HA -0.289 3.831 4.120 0.000 0.000 0.247 34 V C 2.735 178.737 176.094 -0.153 0.000 1.051 34 V CA 1.964 64.231 62.300 -0.055 0.000 1.036 34 V CB -1.072 30.748 31.823 -0.004 0.000 0.654 34 V HN 0.513 nan 8.190 nan 0.000 0.451 35 A N 0.120 122.835 122.820 -0.175 0.000 1.978 35 A HA -0.211 4.109 4.320 0.000 0.000 0.220 35 A C 1.913 179.264 177.584 -0.389 0.000 1.170 35 A CA 1.918 53.827 52.037 -0.214 0.000 0.636 35 A CB -0.513 18.399 19.000 -0.146 0.000 0.810 35 A HN 0.628 nan 8.150 nan 0.000 0.448 36 N N -0.986 117.299 118.700 -0.693 0.000 2.280 36 N HA 0.132 4.872 4.740 0.000 0.000 0.192 36 N C 1.000 175.955 175.510 -0.925 0.000 1.109 36 N CA 0.822 53.218 53.050 -1.091 0.000 0.855 36 N CB 0.408 37.482 38.487 -2.354 0.000 0.974 36 N HN 0.586 nan 8.380 nan 0.000 0.482 37 G N 0.825 109.330 108.800 -0.493 0.000 2.198 37 G HA2 -0.223 3.737 3.960 0.000 0.000 0.260 37 G HA3 -0.223 3.737 3.960 0.000 0.000 0.260 37 G C -0.171 174.687 174.900 -0.070 0.000 1.025 37 G CA -0.072 44.893 45.100 -0.226 0.000 0.769 37 G HN 0.238 nan 8.290 nan 0.000 0.507 38 W N -0.625 120.668 121.300 -0.012 0.000 2.183 38 W HA 0.647 5.307 4.660 0.000 0.000 0.348 38 W C 0.844 177.384 176.519 0.034 0.000 1.257 38 W CA -1.597 55.757 57.345 0.015 0.000 1.324 38 W CB 0.245 29.692 29.460 -0.021 0.000 1.144 38 W HN 0.059 nan 8.180 nan 0.000 0.622 39 I N 3.740 124.501 120.570 0.318 0.000 2.301 39 I HA 0.147 4.317 4.170 0.000 0.000 0.292 39 I C -2.041 174.116 176.117 0.066 0.000 1.046 39 I CA -1.855 59.554 61.300 0.182 0.000 1.282 39 I CB 0.497 38.634 38.000 0.228 0.000 1.409 39 I HN -0.195 nan 8.210 nan 0.000 0.484 40 P HA 0.174 nan 4.420 nan 0.000 0.275 40 P C -0.799 176.465 177.300 -0.061 0.000 1.228 40 P CA -0.331 62.752 63.100 -0.028 0.000 0.786 40 P CB 0.898 32.607 31.700 0.015 0.000 0.927 41 C N 3.522 122.766 119.300 -0.093 0.000 3.241 41 C HA 0.549 5.009 4.460 0.000 0.000 0.348 41 C C -1.647 173.343 174.990 -0.000 0.000 1.180 41 C CA -0.495 58.516 59.018 -0.013 0.000 1.273 41 C CB 0.100 27.875 27.740 0.057 0.000 1.620 41 C HN 0.445 nan 8.230 nan 0.000 0.510 42 L N 3.958 125.265 121.223 0.140 0.000 2.334 42 L HA 0.711 5.051 4.340 0.000 0.000 0.276 42 L C -0.198 176.850 176.870 0.296 0.000 1.014 42 L CA -0.215 54.721 54.840 0.159 0.000 0.815 42 L CB 1.762 43.910 42.059 0.147 0.000 1.268 42 L HN 0.669 nan 8.230 nan 0.000 0.428 43 E N 2.218 122.589 120.200 0.286 0.000 2.343 43 E HA 0.636 4.986 4.350 0.000 0.000 0.270 43 E C -1.578 175.357 176.600 0.559 0.000 0.895 43 E CA -0.654 55.982 56.400 0.393 0.000 0.767 43 E CB 2.932 32.812 29.700 0.301 0.000 1.248 43 E HN 0.356 nan 8.360 nan 0.000 0.440 44 F N -0.521 119.569 119.950 0.234 0.000 2.685 44 F HA 0.923 5.451 4.527 0.000 0.000 0.315 44 F C -1.402 174.168 175.800 -0.383 0.000 1.126 44 F CA -1.169 56.804 58.000 -0.046 0.000 0.950 44 F CB 1.328 40.207 39.000 -0.202 0.000 1.360 44 F HN 0.528 nan 8.300 nan 0.000 0.469 45 A N 0.728 123.176 122.820 -0.621 0.000 2.594 45 A HA 0.564 4.884 4.320 0.000 0.000 0.296 45 A C -1.173 176.177 177.584 -0.389 0.000 1.061 45 A CA -0.757 50.823 52.037 -0.762 0.000 0.689 45 A CB 1.140 19.253 19.000 -1.478 0.000 1.280 45 A HN 1.042 nan 8.150 nan 0.000 0.406 46 E N 1.210 121.280 120.200 -0.216 0.000 2.392 46 E HA 0.379 4.729 4.350 0.000 0.000 0.256 46 E C 0.564 177.154 176.600 -0.016 0.000 1.145 46 E CA 0.033 56.405 56.400 -0.047 0.000 0.929 46 E CB 0.608 30.308 29.700 0.001 0.000 0.998 46 E HN 0.378 nan 8.360 nan 0.000 0.442 47 S N 1.271 117.043 115.700 0.121 0.000 2.372 47 S HA -0.201 4.269 4.470 0.000 0.000 0.227 47 S C 1.071 175.726 174.600 0.091 0.000 1.044 47 S CA 1.785 60.115 58.200 0.217 0.000 1.050 47 S CB -0.400 62.950 63.200 0.249 0.000 0.901 47 S HN 0.564 nan 8.310 nan 0.000 0.447 48 D N 0.647 121.085 120.400 0.063 0.000 2.310 48 D HA -0.016 4.624 4.640 0.000 0.000 0.212 48 D C 1.144 177.455 176.300 0.017 0.000 0.965 48 D CA 0.822 54.855 54.000 0.055 0.000 0.879 48 D CB 0.022 40.852 40.800 0.048 0.000 0.921 48 D HN 0.284 nan 8.370 nan 0.000 0.510 49 K N -0.205 120.160 120.400 -0.059 0.000 2.478 49 K HA 0.363 4.683 4.320 0.000 0.000 0.205 49 K C 1.027 177.516 176.600 -0.185 0.000 1.033 49 K CA -0.132 56.099 56.287 -0.094 0.000 1.091 49 K CB 1.303 33.718 32.500 -0.142 0.000 0.844 49 K HN -0.034 nan 8.250 nan 0.000 0.507 50 A N 0.090 122.769 122.820 -0.236 0.000 1.903 50 A HA 0.080 4.400 4.320 0.000 0.000 0.213 50 A C 0.364 177.817 177.584 -0.217 0.000 1.185 50 A CA 0.839 52.645 52.037 -0.384 0.000 0.628 50 A CB -0.053 18.389 19.000 -0.930 0.000 0.830 50 A HN 0.184 nan 8.150 nan 0.000 0.446 51 Y N -0.727 119.573 120.300 -0.000 0.000 2.457 51 Y HA 0.450 5.000 4.550 0.000 0.000 0.333 51 Y C 0.550 176.433 175.900 -0.027 0.000 1.119 51 Y CA -1.250 56.807 58.100 -0.071 0.000 1.143 51 Y CB 1.214 39.595 38.460 -0.131 0.000 1.230 51 Y HN 0.141 nan 8.280 nan 0.000 0.469 52 V N 0.585 120.551 119.914 0.087 0.000 2.928 52 V HA 0.405 4.525 4.120 0.000 0.000 0.307 52 V C 0.047 176.191 176.094 0.083 0.000 1.105 52 V CA -0.281 62.040 62.300 0.036 0.000 1.223 52 V CB 0.133 31.876 31.823 -0.133 0.000 0.930 52 V HN 0.837 nan 8.190 nan 0.000 0.499 53 S N 1.756 117.530 115.700 0.124 0.000 2.720 53 S HA 0.587 5.057 4.470 0.000 0.000 0.287 53 S C -0.186 174.518 174.600 0.175 0.000 1.168 53 S CA -0.752 57.524 58.200 0.127 0.000 0.832 53 S CB 2.001 65.261 63.200 0.101 0.000 1.166 53 S HN 0.733 nan 8.310 nan 0.000 0.493 54 N N 0.488 119.268 118.700 0.132 0.000 2.197 54 N HA 0.098 4.838 4.740 0.000 0.000 0.228 54 N C 1.232 176.761 175.510 0.033 0.000 1.212 54 N CA 0.374 53.496 53.050 0.120 0.000 0.883 54 N CB 0.305 38.849 38.487 0.095 0.000 1.107 54 N HN 0.856 nan 8.380 nan 0.000 0.519 55 E N 0.912 121.134 120.200 0.037 0.000 2.108 55 E HA -0.198 4.152 4.350 0.000 0.000 0.203 55 E C 0.990 177.531 176.600 -0.098 0.000 1.022 55 E CA 1.533 57.925 56.400 -0.012 0.000 0.823 55 E CB -0.401 29.311 29.700 0.020 0.000 0.744 55 E HN -0.026 nan 8.360 nan 0.000 0.456 56 S N 1.157 116.798 115.700 -0.097 0.000 2.442 56 S HA -0.011 4.459 4.470 0.000 0.000 0.236 56 S C 2.029 176.095 174.600 -0.889 0.000 1.007 56 S CA 0.807 58.823 58.200 -0.306 0.000 0.965 56 S CB -0.223 62.913 63.200 -0.105 0.000 0.773 56 S HN 0.534 nan 8.310 nan 0.000 0.504 57 A N 1.256 123.548 122.820 -0.880 0.000 2.131 57 A HA -0.006 4.314 4.320 0.000 0.000 0.220 57 A C 1.889 179.103 177.584 -0.616 0.000 1.158 57 A CA 0.734 52.095 52.037 -1.127 0.000 0.665 57 A CB -0.696 18.051 19.000 -0.421 0.000 0.795 57 A HN 0.570 nan 8.150 nan 0.000 0.460 58 I N -1.022 119.316 120.570 -0.387 0.000 2.567 58 I HA -0.207 3.963 4.170 0.000 0.000 0.257 58 I C 1.979 177.998 176.117 -0.164 0.000 1.184 58 I CA 1.076 62.257 61.300 -0.198 0.000 1.451 58 I CB -0.052 37.872 38.000 -0.127 0.000 1.089 58 I HN 0.296 nan 8.210 nan 0.000 0.441 59 R N -0.276 120.074 120.500 -0.250 0.000 2.317 59 R HA 0.123 4.463 4.340 0.000 0.000 0.208 59 R C -0.263 176.139 176.300 0.171 0.000 0.914 59 R CA -0.139 55.929 56.100 -0.054 0.000 1.060 59 R CB 0.179 30.466 30.300 -0.021 0.000 1.015 59 R HN 0.115 nan 8.270 nan 0.000 0.498 60 F N -0.236 119.652 119.950 -0.103 0.000 2.408 60 F HA 0.470 4.997 4.527 -0.000 0.000 0.325 60 F C 1.453 177.208 175.800 -0.074 0.000 1.082 60 F CA -1.772 56.161 58.000 -0.111 0.000 1.032 60 F CB 0.144 39.049 39.000 -0.158 0.000 1.259 60 F HN -0.092 nan 8.300 nan 0.000 0.503 61 G N -0.257 108.621 108.800 0.131 0.000 2.714 61 G HA2 0.220 4.180 3.960 0.000 0.000 0.197 61 G HA3 0.220 4.180 3.960 0.000 0.000 0.197 61 G C -0.406 174.525 174.900 0.053 0.000 1.449 61 G CA -0.483 44.648 45.100 0.051 0.000 1.065 61 G HN 0.457 nan 8.290 nan 0.000 0.575 62 S N 0.611 116.318 115.700 0.013 0.000 3.324 62 S HA 0.244 4.714 4.470 0.000 0.000 0.229 62 S C 0.623 175.214 174.600 -0.015 0.000 1.417 62 S CA -0.145 58.062 58.200 0.011 0.000 1.211 62 S CB -0.209 62.993 63.200 0.002 0.000 1.157 62 S HN 0.890 nan 8.310 nan 0.000 0.491 63 V N -1.100 118.793 119.914 -0.035 0.000 2.909 63 V HA 0.303 4.423 4.120 0.000 0.000 0.362 63 V C 1.125 177.161 176.094 -0.097 0.000 1.356 63 V CA -0.134 62.099 62.300 -0.111 0.000 1.195 63 V CB -0.244 31.438 31.823 -0.234 0.000 1.256 63 V HN 0.491 nan 8.190 nan 0.000 0.567 64 S N -1.283 114.450 115.700 0.056 0.000 2.561 64 S HA 0.040 4.510 4.470 0.000 0.000 0.225 64 S C 0.906 175.522 174.600 0.026 0.000 0.977 64 S CA 0.293 58.579 58.200 0.143 0.000 0.926 64 S CB -0.901 62.396 63.200 0.162 0.000 0.769 64 S HN 0.637 nan 8.310 nan 0.000 0.533 65 C N 2.551 121.846 119.300 -0.010 0.000 2.419 65 C HA 0.141 4.601 4.460 0.000 0.000 0.398 65 C C 1.468 176.422 174.990 -0.060 0.000 1.498 65 C CA 0.004 59.004 59.018 -0.030 0.000 1.494 65 C CB -2.017 25.714 27.740 -0.014 0.000 2.485 65 C HN 0.812 nan 8.230 nan 0.000 0.608 66 L N 2.311 123.460 121.223 -0.124 0.000 3.843 66 L HA -0.241 4.099 4.340 0.000 0.000 0.411 66 L C -0.253 176.467 176.870 -0.249 0.000 1.205 66 L CA 0.434 55.197 54.840 -0.128 0.000 0.945 66 L CB -1.545 40.522 42.059 0.014 0.000 1.929 66 L HN 0.840 nan 8.230 nan 0.000 0.934 67 Y N 0.088 120.042 120.300 -0.575 0.000 2.364 67 Y HA 0.659 5.209 4.550 0.000 0.000 0.340 67 Y C -0.482 175.010 175.900 -0.680 0.000 0.975 67 Y CA -0.760 57.125 58.100 -0.359 0.000 1.089 67 Y CB 1.093 39.533 38.460 -0.034 0.000 1.192 67 Y HN 0.031 nan 8.280 nan 0.000 0.454 68 Y N 3.192 123.125 120.300 -0.610 0.000 2.519 68 Y HA 0.296 4.846 4.550 0.000 0.000 0.336 68 Y C -0.620 174.998 175.900 -0.470 0.000 1.089 68 Y CA -1.457 56.459 58.100 -0.306 0.000 1.025 68 Y CB 1.452 39.820 38.460 -0.153 0.000 1.318 68 Y HN 0.538 nan 8.280 nan 0.000 0.452 69 D N 1.647 122.046 120.400 -0.002 0.000 2.348 69 D HA 0.188 4.828 4.640 0.000 0.000 0.249 69 D C -0.058 176.281 176.300 0.064 0.000 1.110 69 D CA 0.149 54.169 54.000 0.033 0.000 0.967 69 D CB 0.808 41.690 40.800 0.138 0.000 1.139 69 D HN 0.701 nan 8.370 nan 0.000 0.466 70 N N 0.054 118.812 118.700 0.096 0.000 2.878 70 N HA -0.186 4.554 4.740 0.000 0.000 0.247 70 N C 0.898 176.513 175.510 0.176 0.000 1.021 70 N CA 0.608 53.750 53.050 0.154 0.000 0.873 70 N CB -0.835 37.735 38.487 0.138 0.000 1.128 70 N HN 0.451 nan 8.380 nan 0.000 0.571 71 R N -0.794 119.719 120.500 0.021 0.000 2.075 71 R HA 0.058 4.398 4.340 0.000 0.000 0.226 71 R C 0.057 176.303 176.300 -0.090 0.000 1.114 71 R CA 0.774 56.797 56.100 -0.128 0.000 0.972 71 R CB -0.019 30.114 30.300 -0.278 0.000 0.869 71 R HN 0.158 nan 8.270 nan 0.000 0.437 72 Y N -0.231 120.110 120.300 0.070 0.000 2.377 72 Y HA -0.023 4.527 4.550 0.000 0.000 0.330 72 Y C 0.254 176.324 175.900 0.284 0.000 1.108 72 Y CA -0.421 57.739 58.100 0.099 0.000 1.308 72 Y CB 0.305 38.802 38.460 0.062 0.000 1.216 72 Y HN -0.023 nan 8.280 nan 0.000 0.518 73 W N 0.543 121.899 121.300 0.093 0.000 2.941 73 W HA 0.486 5.146 4.660 -0.000 0.000 0.352 73 W C -0.397 176.025 176.519 -0.161 0.000 1.368 73 W CA -1.335 55.970 57.345 -0.066 0.000 1.232 73 W CB 0.518 29.934 29.460 -0.074 0.000 1.586 73 W HN 0.148 nan 8.180 nan 0.000 0.649 74 T N 2.467 116.887 114.554 -0.223 0.000 2.806 74 T HA 0.313 4.663 4.350 0.000 0.000 0.290 74 T C 0.062 174.584 174.700 -0.297 0.000 0.966 74 T CA -0.548 61.277 62.100 -0.459 0.000 1.060 74 T CB 0.529 68.785 68.868 -1.020 0.000 0.927 74 T HN 0.243 nan 8.240 nan 0.000 0.485 75 M N 4.272 123.858 119.600 -0.023 0.000 2.219 75 M HA 0.195 4.675 4.480 0.000 0.000 0.353 75 M C -0.479 176.054 176.300 0.389 0.000 1.304 75 M CA -0.420 54.987 55.300 0.179 0.000 1.115 75 M CB 0.560 33.236 32.600 0.125 0.000 1.664 75 M HN 0.717 nan 8.290 nan 0.000 0.459 76 W N 8.634 130.120 121.300 0.310 0.000 2.387 76 W HA 0.208 4.868 4.660 -0.000 0.000 0.310 76 W C -0.141 176.477 176.519 0.164 0.000 1.181 76 W CA -0.325 57.203 57.345 0.305 0.000 1.333 76 W CB 0.531 30.116 29.460 0.209 0.000 1.286 76 W HN 0.915 nan 8.180 nan 0.000 0.455 77 K N 1.874 122.019 120.400 -0.425 0.000 1.699 77 K HA -0.306 4.014 4.320 0.000 0.000 0.127 77 K C -0.352 176.186 176.600 -0.103 0.000 1.157 77 K CA 1.597 57.661 56.287 -0.373 0.000 0.341 77 K CB -1.341 30.837 32.500 -0.537 0.000 0.645 77 K HN 0.547 nan 8.250 nan 0.000 0.848 78 L N 0.719 121.904 121.223 -0.063 0.000 2.359 78 L HA 0.478 4.818 4.340 0.000 0.000 0.256 78 L C -2.483 174.351 176.870 -0.060 0.000 1.026 78 L CA -2.272 52.566 54.840 -0.003 0.000 0.828 78 L CB 1.952 44.039 42.059 0.048 0.000 1.406 78 L HN 0.308 nan 8.230 nan 0.000 0.413 79 P HA 0.117 nan 4.420 nan 0.000 0.267 79 P C -0.564 176.407 177.300 -0.547 0.000 1.200 79 P CA 0.164 63.026 63.100 -0.398 0.000 0.772 79 P CB 0.346 31.610 31.700 -0.727 0.000 0.855 80 M N 2.589 122.012 119.600 -0.294 0.000 3.596 80 M HA 0.179 4.659 4.480 0.000 0.000 0.219 80 M C -0.440 175.800 176.300 -0.100 0.000 1.471 80 M CA -0.135 55.083 55.300 -0.137 0.000 1.644 80 M CB -0.955 31.633 32.600 -0.020 0.000 1.083 80 M HN 0.185 nan 8.290 nan 0.000 0.579 81 F N 1.064 121.071 119.950 0.094 0.000 2.608 81 F HA 0.220 4.747 4.527 -0.000 0.000 0.380 81 F C 1.613 177.451 175.800 0.063 0.000 1.083 81 F CA 1.368 59.416 58.000 0.081 0.000 1.266 81 F CB -0.158 38.879 39.000 0.062 0.000 1.076 81 F HN 0.764 nan 8.300 nan 0.000 0.574 82 G N 0.865 109.811 108.800 0.243 0.000 2.347 82 G HA2 -0.364 3.596 3.960 0.000 0.000 0.247 82 G HA3 -0.364 3.596 3.960 0.000 0.000 0.247 82 G C 0.552 175.511 174.900 0.099 0.000 1.037 82 G CA -0.218 44.969 45.100 0.146 0.000 0.622 82 G HN 0.953 nan 8.290 nan 0.000 0.521 83 C N 2.358 121.714 119.300 0.092 0.000 2.419 83 C HA 0.434 4.894 4.460 0.000 0.000 0.398 83 C C 1.713 176.734 174.990 0.052 0.000 1.498 83 C CA 1.124 60.180 59.018 0.064 0.000 1.494 83 C CB -0.764 27.009 27.740 0.055 0.000 2.485 83 C HN 0.532 nan 8.230 nan 0.000 0.608 84 R N 2.236 122.760 120.500 0.040 0.000 2.600 84 R HA 0.211 4.551 4.340 0.000 0.000 0.392 84 R C -0.794 175.521 176.300 0.024 0.000 1.032 84 R CA -0.187 55.928 56.100 0.025 0.000 1.139 84 R CB 0.254 30.565 30.300 0.018 0.000 1.400 84 R HN 0.735 nan 8.270 nan 0.000 0.566 85 D N 0.958 121.377 120.400 0.031 0.000 2.471 85 D HA 0.170 4.810 4.640 0.000 0.000 0.245 85 D C -1.600 174.722 176.300 0.037 0.000 1.116 85 D CA -2.460 51.558 54.000 0.031 0.000 0.853 85 D CB 1.838 42.657 40.800 0.030 0.000 1.123 85 D HN -0.171 nan 8.370 nan 0.000 0.540 86 P HA -0.175 nan 4.420 nan 0.000 0.219 86 P C 1.455 178.781 177.300 0.043 0.000 1.146 86 P CA 0.810 63.938 63.100 0.047 0.000 0.808 86 P CB 0.207 31.936 31.700 0.048 0.000 0.779 87 M N -0.441 119.180 119.600 0.036 0.000 2.296 87 M HA -0.089 4.391 4.480 0.000 0.000 0.265 87 M C 2.258 178.580 176.300 0.036 0.000 1.064 87 M CA 1.430 56.750 55.300 0.032 0.000 1.109 87 M CB -1.527 31.089 32.600 0.027 0.000 1.396 87 M HN 0.100 nan 8.290 nan 0.000 0.430 88 Q N -0.323 119.501 119.800 0.040 0.000 2.046 88 Q HA -0.113 4.227 4.340 0.000 0.000 0.200 88 Q C 2.258 178.290 176.000 0.054 0.000 0.975 88 Q CA 1.436 57.267 55.803 0.048 0.000 0.836 88 Q CB -0.165 28.602 28.738 0.049 0.000 0.896 88 Q HN 0.338 nan 8.270 nan 0.000 0.428 89 V N 1.348 121.292 119.914 0.051 0.000 2.261 89 V HA -0.280 3.840 4.120 0.000 0.000 0.246 89 V C 2.259 178.374 176.094 0.035 0.000 1.047 89 V CA 1.656 63.985 62.300 0.048 0.000 1.015 89 V CB -0.659 31.193 31.823 0.048 0.000 0.642 89 V HN 0.354 nan 8.190 nan 0.000 0.446 90 L N -0.665 120.578 121.223 0.034 0.000 2.079 90 L HA -0.222 4.118 4.340 0.000 0.000 0.210 90 L C 2.745 179.620 176.870 0.009 0.000 1.081 90 L CA 1.701 56.553 54.840 0.021 0.000 0.752 90 L CB -0.570 41.505 42.059 0.027 0.000 0.896 90 L HN 0.229 nan 8.230 nan 0.000 0.433 91 R N -0.507 120.007 120.500 0.023 0.000 2.115 91 R HA -0.102 4.238 4.340 0.000 0.000 0.226 91 R C 2.273 178.591 176.300 0.030 0.000 1.100 91 R CA 0.734 56.848 56.100 0.024 0.000 0.980 91 R CB 0.024 30.346 30.300 0.037 0.000 0.875 91 R HN 0.223 nan 8.270 nan 0.000 0.445 92 E N 0.453 120.687 120.200 0.056 0.000 2.152 92 E HA -0.117 4.233 4.350 0.000 0.000 0.192 92 E C 1.908 178.461 176.600 -0.078 0.000 0.983 92 E CA 0.856 57.316 56.400 0.101 0.000 0.818 92 E CB 0.002 29.822 29.700 0.199 0.000 0.758 92 E HN 0.393 nan 8.360 nan 0.000 0.467 93 I N 0.402 120.918 120.570 -0.091 0.000 2.226 93 I HA -0.248 3.922 4.170 0.000 0.000 0.245 93 I C 2.281 178.275 176.117 -0.204 0.000 1.100 93 I CA 0.757 61.956 61.300 -0.168 0.000 1.374 93 I CB -0.223 37.719 38.000 -0.097 0.000 1.057 93 I HN -0.050 nan 8.210 nan 0.000 0.413 94 V N 0.985 120.823 119.914 -0.126 0.000 2.358 94 V HA -0.258 3.862 4.120 0.000 0.000 0.246 94 V C 2.725 178.726 176.094 -0.154 0.000 1.047 94 V CA 1.909 64.139 62.300 -0.117 0.000 1.035 94 V CB -1.013 30.775 31.823 -0.058 0.000 0.658 94 V HN 0.480 nan 8.190 nan 0.000 0.452 95 A N -0.936 121.814 122.820 -0.116 0.000 1.902 95 A HA -0.294 4.026 4.320 0.000 0.000 0.217 95 A C 2.436 179.790 177.584 -0.382 0.000 1.181 95 A CA 2.167 54.169 52.037 -0.059 0.000 0.623 95 A CB -1.170 17.952 19.000 0.204 0.000 0.818 95 A HN 0.615 nan 8.150 nan 0.000 0.443 96 C N -0.148 118.601 119.300 -0.919 0.000 2.462 96 C HA -0.103 4.357 4.460 0.000 0.000 0.278 96 C C 3.221 177.725 174.990 -0.810 0.000 1.253 96 C CA 2.323 60.298 59.018 -1.739 0.000 1.713 96 C CB -1.418 25.276 27.740 -1.743 0.000 2.049 96 C HN 0.743 nan 8.230 nan 0.000 0.477 97 T N -1.063 113.196 114.554 -0.491 0.000 2.881 97 T HA -0.211 4.139 4.350 0.000 0.000 0.270 97 T C 1.868 176.428 174.700 -0.233 0.000 1.068 97 T CA 1.849 63.773 62.100 -0.292 0.000 1.131 97 T CB -0.531 68.209 68.868 -0.213 0.000 0.871 97 T HN 0.745 nan 8.240 nan 0.000 0.479 98 K N 1.326 121.584 120.400 -0.237 0.000 2.062 98 K HA 0.153 4.473 4.320 0.000 0.000 0.205 98 K C 2.591 179.067 176.600 -0.207 0.000 1.051 98 K CA 0.983 57.167 56.287 -0.172 0.000 0.941 98 K CB -0.516 31.912 32.500 -0.120 0.000 0.719 98 K HN 0.398 nan 8.250 nan 0.000 0.440 99 A N 0.207 122.870 122.820 -0.262 0.000 1.929 99 A HA -0.001 4.319 4.320 0.000 0.000 0.216 99 A C 0.459 177.599 177.584 -0.739 0.000 1.176 99 A CA 0.855 52.662 52.037 -0.383 0.000 0.628 99 A CB -0.065 18.854 19.000 -0.135 0.000 0.816 99 A HN 0.284 nan 8.150 nan 0.000 0.444 100 F N -0.477 119.300 119.950 -0.287 0.000 2.622 100 F HA 0.311 4.838 4.527 0.000 0.000 0.338 100 F C -1.736 173.941 175.800 -0.205 0.000 1.334 100 F CA -1.835 56.025 58.000 -0.233 0.000 1.179 100 F CB 1.548 40.353 39.000 -0.326 0.000 1.471 100 F HN 0.071 nan 8.300 nan 0.000 0.576 101 P HA -0.151 nan 4.420 nan 0.000 0.223 101 P C 0.597 177.855 177.300 -0.071 0.000 1.151 101 P CA 1.298 64.346 63.100 -0.086 0.000 0.787 101 P CB 0.447 32.093 31.700 -0.091 0.000 0.788 102 D N -0.309 120.075 120.400 -0.027 0.000 2.615 102 D HA 0.415 5.055 4.640 0.000 0.000 0.236 102 D C -0.376 175.906 176.300 -0.030 0.000 1.233 102 D CA -0.487 53.492 54.000 -0.035 0.000 0.829 102 D CB -0.272 40.526 40.800 -0.002 0.000 1.024 102 D HN 0.038 nan 8.370 nan 0.000 0.490 103 A N -0.166 122.622 122.820 -0.053 0.000 2.469 103 A HA 0.581 4.901 4.320 0.000 0.000 0.299 103 A C -1.343 176.128 177.584 -0.189 0.000 1.098 103 A CA -0.689 51.315 52.037 -0.055 0.000 0.737 103 A CB 0.741 19.791 19.000 0.083 0.000 1.312 103 A HN 0.152 nan 8.150 nan 0.000 0.414 104 Y N 0.158 120.306 120.300 -0.254 0.000 2.319 104 Y HA 0.459 5.009 4.550 0.000 0.000 0.328 104 Y C 0.280 176.073 175.900 -0.177 0.000 1.133 104 Y CA 0.372 58.288 58.100 -0.306 0.000 1.265 104 Y CB 1.356 39.522 38.460 -0.490 0.000 1.218 104 Y HN 0.354 nan 8.280 nan 0.000 0.508 105 V N 4.725 124.694 119.914 0.092 0.000 2.709 105 V HA 0.604 4.724 4.120 0.000 0.000 0.308 105 V C -0.733 175.459 176.094 0.163 0.000 1.062 105 V CA -1.185 61.216 62.300 0.168 0.000 0.901 105 V CB 2.029 33.839 31.823 -0.022 0.000 1.003 105 V HN 0.783 nan 8.190 nan 0.000 0.425 106 R N 3.613 124.232 120.500 0.199 0.000 2.686 106 R HA 0.842 5.182 4.340 0.000 0.000 0.283 106 R C -1.723 174.488 176.300 -0.147 0.000 0.978 106 R CA -0.881 55.197 56.100 -0.036 0.000 0.897 106 R CB 2.258 32.483 30.300 -0.124 0.000 1.192 106 R HN 0.535 nan 8.270 nan 0.000 0.457 107 L N 3.469 124.477 121.223 -0.359 0.000 2.275 107 L HA 0.540 4.880 4.340 0.000 0.000 0.288 107 L C -0.569 176.046 176.870 -0.425 0.000 1.046 107 L CA -0.391 54.213 54.840 -0.394 0.000 0.805 107 L CB 1.693 43.422 42.059 -0.549 0.000 1.193 107 L HN 0.678 nan 8.230 nan 0.000 0.426 108 V N 2.103 121.820 119.914 -0.329 0.000 3.158 108 V HA 1.072 5.192 4.120 0.000 0.000 0.311 108 V C -0.679 175.161 176.094 -0.424 0.000 1.181 108 V CA -0.271 61.794 62.300 -0.392 0.000 1.054 108 V CB 1.443 32.975 31.823 -0.485 0.000 1.085 108 V HN 1.161 nan 8.190 nan 0.000 0.446 109 A N 1.046 123.563 122.820 -0.504 0.000 2.488 109 A HA 0.896 5.216 4.320 0.000 0.000 0.298 109 A C -1.493 175.779 177.584 -0.520 0.000 1.044 109 A CA -0.385 51.417 52.037 -0.392 0.000 0.693 109 A CB 1.347 20.304 19.000 -0.072 0.000 1.272 109 A HN 0.824 nan 8.150 nan 0.000 0.402 110 F N 1.137 121.061 119.950 -0.044 0.000 2.458 110 F HA 0.520 5.047 4.527 -0.000 0.000 0.330 110 F C 0.282 176.065 175.800 -0.027 0.000 1.082 110 F CA -0.609 57.357 58.000 -0.058 0.000 0.995 110 F CB 1.808 40.817 39.000 0.015 0.000 1.170 110 F HN 0.546 nan 8.300 nan 0.000 0.478 111 D N 2.042 122.514 120.400 0.120 0.000 2.381 111 D HA 0.085 4.725 4.640 0.000 0.000 0.235 111 D C 0.416 176.813 176.300 0.162 0.000 1.068 111 D CA -0.348 53.727 54.000 0.125 0.000 0.832 111 D CB 0.778 41.551 40.800 -0.045 0.000 1.101 111 D HN 0.618 nan 8.370 nan 0.000 0.515 112 N N 3.326 122.141 118.700 0.192 0.000 2.461 112 N HA -0.114 4.626 4.740 0.000 0.000 0.188 112 N C 0.670 176.235 175.510 0.092 0.000 1.134 112 N CA 0.428 53.557 53.050 0.131 0.000 0.878 112 N CB 0.315 38.884 38.487 0.137 0.000 0.972 112 N HN 0.395 nan 8.380 nan 0.000 0.456 113 Q N 1.103 120.967 119.800 0.105 0.000 2.134 113 Q HA 0.100 4.440 4.340 0.000 0.000 0.195 113 Q C 1.277 177.313 176.000 0.059 0.000 0.958 113 Q CA 1.080 56.931 55.803 0.080 0.000 0.840 113 Q CB -0.009 28.788 28.738 0.098 0.000 0.918 113 Q HN 0.511 nan 8.270 nan 0.000 0.467 114 K N 0.862 121.298 120.400 0.060 0.000 2.400 114 K HA 0.017 4.337 4.320 0.000 0.000 0.194 114 K C 0.147 176.764 176.600 0.028 0.000 1.033 114 K CA -0.054 56.255 56.287 0.037 0.000 1.021 114 K CB 0.241 32.756 32.500 0.026 0.000 0.808 114 K HN 0.138 nan 8.250 nan 0.000 0.505 115 Q N 1.150 120.974 119.800 0.040 0.000 2.448 115 Q HA -0.196 4.144 4.340 0.000 0.000 0.357 115 Q C -1.533 174.485 176.000 0.030 0.000 1.443 115 Q CA 0.134 55.956 55.803 0.031 0.000 0.996 115 Q CB -0.889 27.855 28.738 0.011 0.000 1.180 115 Q HN 0.143 nan 8.270 nan 0.000 0.338 116 V N 1.665 121.614 119.914 0.058 0.000 3.236 116 V HA 0.288 4.408 4.120 0.000 0.000 0.287 116 V C -1.223 174.942 176.094 0.119 0.000 1.491 116 V CA -0.390 61.950 62.300 0.067 0.000 1.037 116 V CB 2.182 34.008 31.823 0.006 0.000 1.160 116 V HN 0.561 nan 8.190 nan 0.000 0.453 117 Q N 2.255 122.142 119.800 0.146 0.000 2.289 117 Q HA 0.223 4.563 4.340 0.000 0.000 0.273 117 Q C 0.137 176.032 176.000 -0.176 0.000 1.029 117 Q CA 0.363 56.172 55.803 0.009 0.000 0.896 117 Q CB 1.077 29.782 28.738 -0.055 0.000 1.182 117 Q HN 0.724 nan 8.270 nan 0.000 0.385 118 I N 4.322 124.680 120.570 -0.353 0.000 3.941 118 I HA 0.115 4.285 4.170 0.000 0.000 0.321 118 I C -0.588 175.260 176.117 -0.449 0.000 1.284 118 I CA 0.251 61.233 61.300 -0.530 0.000 1.226 118 I CB 0.532 37.859 38.000 -1.121 0.000 1.045 118 I HN 0.791 nan 8.210 nan 0.000 0.420 119 M N -1.520 117.885 119.600 -0.324 0.000 2.833 119 M HA 0.790 5.270 4.480 0.000 0.000 0.270 119 M C -0.650 175.573 176.300 -0.127 0.000 1.209 119 M CA -0.469 54.745 55.300 -0.145 0.000 0.826 119 M CB 1.163 33.779 32.600 0.028 0.000 1.657 119 M HN -0.181 nan 8.290 nan 0.000 0.492 120 G N 0.774 109.570 108.800 -0.006 0.000 2.402 120 G HA2 0.617 4.577 3.960 0.000 0.000 0.301 120 G HA3 0.617 4.577 3.960 0.000 0.000 0.301 120 G C -2.053 172.919 174.900 0.119 0.000 1.615 120 G CA -0.415 44.642 45.100 -0.072 0.000 0.889 120 G HN 2.003 nan 8.290 nan 0.000 0.647 121 F N -0.613 119.318 119.950 -0.031 0.000 2.744 121 F HA 0.740 5.267 4.527 -0.000 0.000 0.311 121 F C -1.265 174.551 175.800 0.027 0.000 1.144 121 F CA -1.591 56.431 58.000 0.037 0.000 0.938 121 F CB 1.135 40.267 39.000 0.220 0.000 1.292 121 F HN 0.588 nan 8.300 nan 0.000 0.444 122 L N 2.641 123.971 121.223 0.178 0.000 2.455 122 L HA 0.456 4.796 4.340 0.000 0.000 0.272 122 L C 0.700 177.604 176.870 0.057 0.000 1.174 122 L CA 0.173 55.019 54.840 0.011 0.000 0.869 122 L CB 1.448 43.438 42.059 -0.114 0.000 1.130 122 L HN 0.779 nan 8.230 nan 0.000 0.474 123 V N 0.971 120.856 119.914 -0.049 0.000 3.621 123 V HA 0.321 4.441 4.120 0.000 0.000 0.263 123 V C 0.340 176.388 176.094 -0.076 0.000 1.272 123 V CA 0.077 62.360 62.300 -0.028 0.000 1.080 123 V CB -0.405 31.366 31.823 -0.087 0.000 0.816 123 V HN 0.836 nan 8.190 nan 0.000 0.451 124 Q N 0.988 120.715 119.800 -0.122 0.000 2.309 124 Q HA 0.555 4.895 4.340 0.000 0.000 0.273 124 Q C -1.217 174.606 176.000 -0.295 0.000 1.040 124 Q CA -0.702 54.991 55.803 -0.184 0.000 0.834 124 Q CB 2.841 31.476 28.738 -0.172 0.000 1.345 124 Q HN 0.544 nan 8.270 nan 0.000 0.414 125 R N 3.862 124.127 120.500 -0.393 0.000 2.575 125 R HA 0.570 4.910 4.340 0.000 0.000 0.293 125 R C -2.685 173.290 176.300 -0.541 0.000 0.983 125 R CA -1.696 54.011 56.100 -0.656 0.000 0.887 125 R CB 1.644 31.598 30.300 -0.576 0.000 1.184 125 R HN 0.389 nan 8.270 nan 0.000 0.445 126 P HA 0.002 nan 4.420 nan 0.000 0.262 126 P C -0.358 176.840 177.300 -0.170 0.000 1.182 126 P CA 0.044 62.936 63.100 -0.347 0.000 0.761 126 P CB 0.677 32.181 31.700 -0.327 0.000 0.795 127 K N 1.904 122.250 120.400 -0.091 0.000 2.211 127 K HA -0.132 4.188 4.320 0.000 0.000 0.204 127 K C 1.801 178.431 176.600 0.050 0.000 1.047 127 K CA 1.810 58.094 56.287 -0.005 0.000 0.935 127 K CB -0.444 32.050 32.500 -0.010 0.000 0.728 127 K HN 0.520 nan 8.250 nan 0.000 0.452 128 S N -0.569 115.147 115.700 0.027 0.000 2.522 128 S HA 0.170 4.640 4.470 0.000 0.000 0.227 128 S C 0.836 175.498 174.600 0.104 0.000 0.986 128 S CA -0.012 58.221 58.200 0.054 0.000 0.929 128 S CB -0.163 63.058 63.200 0.034 0.000 0.769 128 S HN 0.189 nan 8.310 nan 0.000 0.529 129 A N 1.858 124.764 122.820 0.143 0.000 2.477 129 A HA 0.539 4.859 4.320 0.000 0.000 0.246 129 A C 0.828 178.620 177.584 0.346 0.000 1.078 129 A CA -0.422 51.771 52.037 0.260 0.000 0.770 129 A CB 0.197 19.371 19.000 0.290 0.000 1.011 129 A HN 0.347 nan 8.150 nan 0.000 0.494 130 R N 1.460 122.113 120.500 0.255 0.000 2.637 130 R HA 0.088 4.428 4.340 0.000 0.000 0.446 130 R C -0.749 175.596 176.300 0.075 0.000 1.024 130 R CA 0.091 56.240 56.100 0.082 0.000 1.080 130 R CB 0.435 30.741 30.300 0.011 0.000 1.421 130 R HN 0.887 nan 8.270 nan 0.000 0.593 131 D N -0.528 120.040 120.400 0.279 0.000 2.368 131 D HA 0.002 4.642 4.640 0.000 0.000 0.218 131 D C 0.496 176.971 176.300 0.291 0.000 1.112 131 D CA -0.249 53.888 54.000 0.229 0.000 0.834 131 D CB 0.129 41.089 40.800 0.267 0.000 0.953 131 D HN 0.198 nan 8.370 nan 0.000 0.505 132 W N -0.295 121.055 121.300 0.083 0.000 2.992 132 W HA 0.667 5.327 4.660 -0.000 0.000 0.342 132 W C -0.975 175.545 176.519 0.001 0.000 1.176 132 W CA -0.941 56.441 57.345 0.062 0.000 1.118 132 W CB 0.435 29.980 29.460 0.142 0.000 1.457 132 W HN -0.370 nan 8.180 nan 0.000 0.573 133 Q N 1.865 121.618 119.800 -0.078 0.000 2.377 133 Q HA 0.461 4.801 4.340 0.000 0.000 0.271 133 Q C -2.228 173.681 176.000 -0.152 0.000 1.077 133 Q CA -1.933 53.674 55.803 -0.327 0.000 0.820 133 Q CB 2.707 31.292 28.738 -0.254 0.000 1.347 133 Q HN 0.173 nan 8.270 nan 0.000 0.444 134 P HA 0.102 nan 4.420 nan 0.000 0.274 134 P C 0.057 177.359 177.300 0.004 0.000 1.246 134 P CA 0.044 63.142 63.100 -0.003 0.000 0.795 134 P CB 0.742 32.391 31.700 -0.085 0.000 1.006 135 A N 2.553 125.414 122.820 0.068 0.000 1.927 135 A HA -0.262 4.058 4.320 0.000 0.000 0.220 135 A C 1.849 179.431 177.584 -0.004 0.000 1.185 135 A CA 2.329 54.394 52.037 0.046 0.000 0.639 135 A CB -1.600 17.446 19.000 0.076 0.000 0.820 135 A HN 0.786 nan 8.150 nan 0.000 0.451 136 N N -1.261 117.429 118.700 -0.016 0.000 2.512 136 N HA -0.097 4.643 4.740 0.000 0.000 0.183 136 N C 0.568 176.032 175.510 -0.077 0.000 1.073 136 N CA 0.986 54.016 53.050 -0.033 0.000 0.911 136 N CB -0.087 38.385 38.487 -0.026 0.000 0.964 136 N HN 0.338 nan 8.380 nan 0.000 0.447 137 K N 0.237 120.562 120.400 -0.124 0.000 2.478 137 K HA 0.209 4.529 4.320 0.000 0.000 0.205 137 K C 0.935 177.376 176.600 -0.265 0.000 1.033 137 K CA -0.228 55.955 56.287 -0.173 0.000 1.091 137 K CB 0.723 33.112 32.500 -0.185 0.000 0.844 137 K HN 0.081 nan 8.250 nan 0.000 0.507 138 R N 0.946 121.246 120.500 -0.333 0.000 2.193 138 R HA 0.004 4.344 4.340 0.000 0.000 0.213 138 R C 0.629 176.440 176.300 -0.815 0.000 1.055 138 R CA 0.595 56.284 56.100 -0.685 0.000 0.995 138 R CB 0.341 30.140 30.300 -0.836 0.000 0.893 138 R HN 0.130 nan 8.270 nan 0.000 0.459 139 S N -1.154 114.318 115.700 -0.380 0.000 2.570 139 S HA 0.652 5.122 4.470 0.000 0.000 0.286 139 S C -0.334 174.211 174.600 -0.091 0.000 1.099 139 S CA -0.814 57.286 58.200 -0.166 0.000 0.913 139 S CB 2.091 65.340 63.200 0.081 0.000 1.085 139 S HN -0.021 nan 8.310 nan 0.000 0.480 140 V N 0.000 119.885 119.914 -0.048 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.278 62.300 -0.036 0.000 1.235 140 V CB 0.000 31.792 31.823 -0.051 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556