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 1uqr_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKKILLLNGP NLNMLGKRXX XXXXSQTLSD IEQHLQQSAQ AQGYELDYFQ DATA SEQUENCE ANGEESLINR IHQAFQNTDF IIINPGAFTH TSVAIRDALL AVSIPFIEVH DATA SEQUENCE LSNVHAREPF RHHSYLSDVA KGVICGLGAK GYDYALDFAI SELQKIQLGE DATA SEQUENCE MM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 K N 2.344 122.781 120.400 0.062 0.000 2.263 2 K HA 0.548 4.868 4.320 -0.000 0.000 0.272 2 K C -1.347 175.368 176.600 0.193 0.000 1.033 2 K CA -0.045 56.330 56.287 0.147 0.000 0.884 2 K CB 1.157 33.803 32.500 0.243 0.000 1.107 2 K HN 0.514 nan 8.250 nan 0.000 0.460 3 K N 4.072 124.566 120.400 0.157 0.000 2.259 3 K HA 0.535 4.855 4.320 -0.000 0.000 0.249 3 K C -0.927 175.775 176.600 0.170 0.000 0.942 3 K CA -0.711 55.668 56.287 0.153 0.000 0.816 3 K CB 0.997 33.556 32.500 0.099 0.000 1.155 3 K HN 0.527 nan 8.250 nan 0.000 0.428 4 I N 3.881 124.553 120.570 0.170 0.000 2.474 4 I HA 0.328 4.498 4.170 -0.000 0.000 0.294 4 I C -1.142 175.078 176.117 0.172 0.000 1.005 4 I CA -1.261 60.152 61.300 0.188 0.000 1.113 4 I CB 1.828 39.923 38.000 0.158 0.000 1.289 4 I HN 0.440 nan 8.210 nan 0.000 0.436 5 L N 7.112 128.447 121.223 0.188 0.000 2.325 5 L HA 0.550 4.890 4.340 -0.000 0.000 0.281 5 L C -1.263 175.725 176.870 0.196 0.000 1.004 5 L CA -0.523 54.417 54.840 0.166 0.000 0.823 5 L CB 1.541 43.675 42.059 0.125 0.000 1.236 5 L HN 0.499 nan 8.230 nan 0.000 0.415 6 L N 6.250 127.597 121.223 0.208 0.000 2.264 6 L HA 0.592 4.932 4.340 -0.000 0.000 0.289 6 L C -1.409 175.597 176.870 0.225 0.000 1.044 6 L CA 0.110 55.079 54.840 0.216 0.000 0.807 6 L CB 0.824 42.994 42.059 0.186 0.000 1.192 6 L HN 0.628 nan 8.230 nan 0.000 0.425 7 L N 5.733 127.081 121.223 0.208 0.000 2.362 7 L HA 0.573 4.913 4.340 -0.000 0.000 0.275 7 L C -0.522 176.453 176.870 0.174 0.000 0.998 7 L CA -0.525 54.439 54.840 0.206 0.000 0.820 7 L CB 1.687 43.848 42.059 0.171 0.000 1.270 7 L HN 0.626 nan 8.230 nan 0.000 0.415 8 N N 1.471 120.255 118.700 0.139 0.000 2.314 8 N HA 0.438 5.178 4.740 -0.000 0.000 0.294 8 N C -0.135 175.412 175.510 0.062 0.000 1.029 8 N CA -0.244 52.865 53.050 0.098 0.000 0.845 8 N CB 2.768 41.287 38.487 0.053 0.000 1.321 8 N HN 0.754 nan 8.380 nan 0.000 0.481 9 G N 1.403 110.237 108.800 0.057 0.000 2.494 9 G HA2 0.312 4.272 3.960 -0.000 0.000 0.270 9 G HA3 0.312 4.272 3.960 -0.000 0.000 0.270 9 G C -2.458 172.385 174.900 -0.094 0.000 1.423 9 G CA -0.769 44.341 45.100 0.016 0.000 1.055 9 G HN 0.301 nan 8.290 nan 0.000 0.536 10 P HA 0.001 nan 4.420 nan 0.000 0.266 10 P C -0.218 176.983 177.300 -0.164 0.000 1.195 10 P CA 0.322 63.257 63.100 -0.274 0.000 0.768 10 P CB 0.676 32.038 31.700 -0.564 0.000 0.838 11 N N 0.045 118.681 118.700 -0.107 0.000 2.955 11 N HA -0.152 4.588 4.740 -0.000 0.000 0.230 11 N C 0.975 176.461 175.510 -0.040 0.000 0.891 11 N CA 0.646 53.658 53.050 -0.064 0.000 1.002 11 N CB -1.446 37.008 38.487 -0.056 0.000 1.063 11 N HN 0.365 nan 8.380 nan 0.000 0.601 12 L N 2.337 123.537 121.223 -0.037 0.000 2.265 12 L HA -0.054 4.286 4.340 -0.000 0.000 0.215 12 L C 2.165 179.018 176.870 -0.029 0.000 1.117 12 L CA 1.650 56.482 54.840 -0.013 0.000 0.782 12 L CB -1.005 41.058 42.059 0.007 0.000 0.914 12 L HN 0.445 nan 8.230 nan 0.000 0.441 13 N N -1.030 117.644 118.700 -0.044 0.000 2.512 13 N HA -0.192 4.548 4.740 -0.000 0.000 0.183 13 N C 1.322 176.811 175.510 -0.035 0.000 1.073 13 N CA 0.687 53.709 53.050 -0.046 0.000 0.911 13 N CB -0.089 38.366 38.487 -0.054 0.000 0.964 13 N HN 0.253 nan 8.380 nan 0.000 0.447 14 M N 0.691 120.275 119.600 -0.027 0.000 2.561 14 M HA 0.233 4.713 4.480 -0.000 0.000 0.238 14 M C 0.380 176.671 176.300 -0.015 0.000 1.131 14 M CA -0.195 55.093 55.300 -0.020 0.000 1.046 14 M CB -0.492 32.099 32.600 -0.016 0.000 1.532 14 M HN 0.074 nan 8.290 nan 0.000 0.497 15 L N 0.768 121.981 121.223 -0.016 0.000 2.559 15 L HA 0.055 4.395 4.340 -0.000 0.000 0.274 15 L C 1.437 178.297 176.870 -0.017 0.000 1.205 15 L CA 0.525 55.358 54.840 -0.011 0.000 0.907 15 L CB -0.175 41.877 42.059 -0.011 0.000 1.153 15 L HN 0.675 nan 8.230 nan 0.000 0.490 16 G N 2.301 111.094 108.800 -0.012 0.000 2.168 16 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.263 16 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.263 16 G C 1.052 175.944 174.900 -0.014 0.000 0.977 16 G CA 0.252 45.343 45.100 -0.015 0.000 0.659 16 G HN 0.625 nan 8.290 nan 0.000 0.533 17 K N -0.564 119.829 120.400 -0.012 0.000 2.334 17 K HA 0.212 4.532 4.320 -0.000 0.000 0.195 17 K C 1.531 178.126 176.600 -0.008 0.000 1.045 17 K CA 0.137 56.417 56.287 -0.011 0.000 1.004 17 K CB 0.496 32.989 32.500 -0.013 0.000 0.837 17 K HN 0.514 nan 8.250 nan 0.000 0.510 26 Q N 2.847 122.629 119.800 -0.030 0.000 2.300 26 Q HA 0.315 4.655 4.340 -0.000 0.000 0.280 26 Q C 0.128 176.104 176.000 -0.039 0.000 1.033 26 Q CA 0.941 56.719 55.803 -0.041 0.000 0.903 26 Q CB 0.636 29.345 28.738 -0.049 0.000 1.195 26 Q HN 0.604 nan 8.270 nan 0.000 0.386 27 T N 0.225 114.750 114.554 -0.050 0.000 2.937 27 T HA 0.230 4.580 4.350 -0.000 0.000 0.283 27 T C 0.831 175.485 174.700 -0.077 0.000 1.012 27 T CA -0.923 61.146 62.100 -0.052 0.000 0.997 27 T CB 0.807 69.645 68.868 -0.049 0.000 1.136 27 T HN 0.603 nan 8.240 nan 0.000 0.551 28 L N 1.072 122.247 121.223 -0.081 0.000 2.046 28 L HA 0.035 4.375 4.340 -0.000 0.000 0.208 28 L C 2.729 179.498 176.870 -0.168 0.000 1.077 28 L CA 2.340 57.109 54.840 -0.118 0.000 0.747 28 L CB -1.217 40.784 42.059 -0.096 0.000 0.896 28 L HN 0.878 nan 8.230 nan 0.000 0.432 29 S N -0.807 114.810 115.700 -0.139 0.000 2.382 29 S HA -0.208 4.262 4.470 -0.000 0.000 0.228 29 S C 1.722 176.222 174.600 -0.166 0.000 1.027 29 S CA 1.494 59.593 58.200 -0.168 0.000 0.991 29 S CB -0.505 62.636 63.200 -0.098 0.000 0.823 29 S HN 0.617 nan 8.310 nan 0.000 0.469 30 D N 1.207 121.538 120.400 -0.116 0.000 2.104 30 D HA -0.077 4.563 4.640 -0.000 0.000 0.194 30 D C 1.898 178.140 176.300 -0.097 0.000 0.994 30 D CA 1.280 55.226 54.000 -0.090 0.000 0.830 30 D CB -0.402 40.353 40.800 -0.076 0.000 0.959 30 D HN 0.468 nan 8.370 nan 0.000 0.452 31 I N 1.070 121.553 120.570 -0.145 0.000 2.202 31 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 31 I C 2.297 178.285 176.117 -0.215 0.000 1.091 31 I CA 1.081 62.277 61.300 -0.175 0.000 1.368 31 I CB -0.234 37.590 38.000 -0.293 0.000 1.058 31 I HN -0.017 nan 8.210 nan 0.000 0.410 32 E N 0.392 120.391 120.200 -0.335 0.000 2.058 32 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 32 E C 2.270 178.642 176.600 -0.379 0.000 0.997 32 E CA 1.085 57.187 56.400 -0.496 0.000 0.801 32 E CB -0.105 29.014 29.700 -0.967 0.000 0.746 32 E HN 0.445 nan 8.360 nan 0.000 0.450 33 Q N -0.077 119.553 119.800 -0.283 0.000 2.084 33 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 33 Q C 2.144 178.106 176.000 -0.064 0.000 0.978 33 Q CA 1.684 57.404 55.803 -0.138 0.000 0.844 33 Q CB -0.532 28.155 28.738 -0.085 0.000 0.898 33 Q HN 0.479 nan 8.270 nan 0.000 0.426 34 H N 0.498 119.499 119.070 -0.115 0.000 2.319 34 H HA -0.123 4.433 4.556 -0.000 0.000 0.299 34 H C 1.910 177.202 175.328 -0.059 0.000 1.092 34 H CA 1.569 57.572 56.048 -0.076 0.000 1.302 34 H CB -0.249 29.464 29.762 -0.081 0.000 1.373 34 H HN 0.119 nan 8.280 nan 0.000 0.497 35 L N 0.532 121.619 121.223 -0.226 0.000 2.046 35 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 35 L C 2.684 179.467 176.870 -0.144 0.000 1.077 35 L CA 1.936 56.644 54.840 -0.220 0.000 0.747 35 L CB -0.768 41.241 42.059 -0.083 0.000 0.896 35 L HN 0.475 nan 8.230 nan 0.000 0.432 36 Q N -1.273 118.478 119.800 -0.082 0.000 2.084 36 Q HA -0.245 4.095 4.340 -0.000 0.000 0.202 36 Q C 2.162 178.148 176.000 -0.024 0.000 0.978 36 Q CA 1.721 57.524 55.803 0.000 0.000 0.844 36 Q CB 0.003 28.781 28.738 0.067 0.000 0.898 36 Q HN 0.614 nan 8.270 nan 0.000 0.426 37 Q N -0.774 118.983 119.800 -0.072 0.000 2.123 37 Q HA -0.107 4.233 4.340 -0.000 0.000 0.199 37 Q C 2.182 178.131 176.000 -0.086 0.000 0.966 37 Q CA 1.275 57.042 55.803 -0.061 0.000 0.845 37 Q CB -0.045 28.659 28.738 -0.056 0.000 0.907 37 Q HN 0.236 nan 8.270 nan 0.000 0.439 38 S N 0.429 116.019 115.700 -0.184 0.000 2.368 38 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 38 S C 2.016 176.584 174.600 -0.053 0.000 1.030 38 S CA 1.111 59.214 58.200 -0.163 0.000 0.999 38 S CB -0.168 62.848 63.200 -0.307 0.000 0.844 38 S HN 0.447 nan 8.310 nan 0.000 0.459 39 A N 0.826 123.628 122.820 -0.030 0.000 1.902 39 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 39 A C 2.124 179.767 177.584 0.097 0.000 1.181 39 A CA 2.047 54.117 52.037 0.056 0.000 0.623 39 A CB -1.036 18.006 19.000 0.071 0.000 0.818 39 A HN 0.599 nan 8.150 nan 0.000 0.443 40 Q N 0.080 119.910 119.800 0.049 0.000 2.084 40 Q HA -0.042 4.298 4.340 -0.000 0.000 0.202 40 Q C 1.991 178.007 176.000 0.025 0.000 0.978 40 Q CA 2.245 58.071 55.803 0.037 0.000 0.844 40 Q CB -0.697 28.053 28.738 0.020 0.000 0.898 40 Q HN 0.545 nan 8.270 nan 0.000 0.426 41 A N 0.079 122.909 122.820 0.018 0.000 1.972 41 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 41 A C 1.804 179.408 177.584 0.034 0.000 1.169 41 A CA 1.553 53.599 52.037 0.015 0.000 0.635 41 A CB -0.422 18.581 19.000 0.005 0.000 0.810 41 A HN 0.575 nan 8.150 nan 0.000 0.446 42 Q N -1.596 118.247 119.800 0.072 0.000 2.403 42 Q HA 0.280 4.620 4.340 -0.000 0.000 0.203 42 Q C 0.925 177.022 176.000 0.162 0.000 0.932 42 Q CA 0.320 56.200 55.803 0.128 0.000 0.945 42 Q CB 0.192 29.021 28.738 0.153 0.000 1.045 42 Q HN 0.861 nan 8.270 nan 0.000 0.511 43 G N 0.258 109.084 108.800 0.044 0.000 2.131 43 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.223 43 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.223 43 G C -0.586 174.064 174.900 -0.417 0.000 0.990 43 G CA -0.330 44.672 45.100 -0.164 0.000 0.671 43 G HN 0.297 nan 8.290 nan 0.000 0.521 44 Y N -0.318 119.980 120.300 -0.004 0.000 2.499 44 Y HA 0.607 5.157 4.550 -0.000 0.000 0.347 44 Y C 0.298 176.206 175.900 0.014 0.000 0.987 44 Y CA -0.994 57.109 58.100 0.005 0.000 1.044 44 Y CB 1.604 40.066 38.460 0.004 0.000 1.245 44 Y HN 0.176 nan 8.280 nan 0.000 0.461 45 E N 3.614 123.907 120.200 0.154 0.000 2.167 45 E HA 0.435 4.785 4.350 -0.000 0.000 0.284 45 E C -1.738 174.942 176.600 0.133 0.000 1.016 45 E CA -0.526 55.938 56.400 0.107 0.000 0.817 45 E CB 0.807 30.547 29.700 0.066 0.000 1.080 45 E HN 0.652 nan 8.360 nan 0.000 0.397 46 L N 4.901 126.197 121.223 0.122 0.000 2.333 46 L HA 0.472 4.812 4.340 -0.000 0.000 0.280 46 L C -1.200 175.755 176.870 0.141 0.000 1.004 46 L CA -0.710 54.210 54.840 0.134 0.000 0.820 46 L CB 1.372 43.508 42.059 0.129 0.000 1.247 46 L HN 0.555 nan 8.230 nan 0.000 0.416 47 D N 3.201 123.677 120.400 0.127 0.000 2.268 47 D HA 0.433 5.073 4.640 -0.000 0.000 0.249 47 D C -1.285 175.113 176.300 0.163 0.000 1.008 47 D CA 0.305 54.352 54.000 0.077 0.000 0.939 47 D CB 1.816 42.629 40.800 0.022 0.000 1.170 47 D HN 0.459 nan 8.370 nan 0.000 0.468 48 Y N -0.983 119.378 120.300 0.101 0.000 2.581 48 Y HA 0.757 5.307 4.550 -0.000 0.000 0.345 48 Y C -1.665 174.363 175.900 0.213 0.000 1.036 48 Y CA -1.435 56.736 58.100 0.117 0.000 1.042 48 Y CB 1.682 40.172 38.460 0.050 0.000 1.289 48 Y HN 0.273 nan 8.280 nan 0.000 0.471 49 F N 2.022 122.074 119.950 0.170 0.000 2.688 49 F HA 0.505 5.032 4.527 -0.000 0.000 0.308 49 F C -1.891 173.983 175.800 0.125 0.000 1.117 49 F CA -0.407 57.646 58.000 0.088 0.000 0.976 49 F CB 2.165 41.173 39.000 0.014 0.000 1.291 49 F HN 0.790 nan 8.300 nan 0.000 0.439 50 Q N 3.878 123.258 119.800 -0.700 0.000 2.345 50 Q HA 0.844 5.184 4.340 -0.000 0.000 0.275 50 Q C -2.125 173.439 176.000 -0.728 0.000 1.063 50 Q CA -0.646 54.887 55.803 -0.450 0.000 0.819 50 Q CB 2.396 31.015 28.738 -0.198 0.000 1.356 50 Q HN 1.139 nan 8.270 nan 0.000 0.418 51 A N 2.865 125.485 122.820 -0.334 0.000 2.612 51 A HA 0.538 4.858 4.320 -0.000 0.000 0.293 51 A C -0.811 176.764 177.584 -0.015 0.000 1.075 51 A CA -0.573 51.357 52.037 -0.178 0.000 0.680 51 A CB 1.109 20.098 19.000 -0.018 0.000 1.279 51 A HN 0.778 nan 8.150 nan 0.000 0.411 52 N N 0.172 118.883 118.700 0.018 0.000 2.235 52 N HA 0.266 5.005 4.740 -0.000 0.000 0.209 52 N C 0.247 175.867 175.510 0.183 0.000 1.122 52 N CA 0.930 53.996 53.050 0.026 0.000 0.845 52 N CB 1.318 39.798 38.487 -0.013 0.000 1.004 52 N HN 0.896 nan 8.380 nan 0.000 0.499 53 G N -0.423 108.551 108.800 0.290 0.000 2.660 53 G HA2 0.288 4.248 3.960 -0.000 0.000 0.294 53 G HA3 0.288 4.248 3.960 -0.000 0.000 0.294 53 G C 0.264 175.310 174.900 0.243 0.000 1.369 53 G CA -0.393 44.909 45.100 0.337 0.000 0.912 53 G HN -0.102 nan 8.290 nan 0.000 0.479 54 E N -0.075 120.103 120.200 -0.035 0.000 2.077 54 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 54 E C 1.910 178.450 176.600 -0.100 0.000 0.989 54 E CA 1.288 57.553 56.400 -0.225 0.000 0.800 54 E CB 0.254 29.707 29.700 -0.413 0.000 0.746 54 E HN 0.736 nan 8.360 nan 0.000 0.452 55 E N 0.591 120.759 120.200 -0.054 0.000 2.058 55 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 55 E C 2.060 178.648 176.600 -0.020 0.000 0.997 55 E CA 1.455 57.827 56.400 -0.047 0.000 0.801 55 E CB 0.090 29.778 29.700 -0.019 0.000 0.746 55 E HN 0.028 nan 8.360 nan 0.000 0.450 56 S N 0.527 116.265 115.700 0.063 0.000 2.368 56 S HA -0.145 4.325 4.470 -0.000 0.000 0.225 56 S C 1.963 176.655 174.600 0.153 0.000 1.030 56 S CA 1.043 59.331 58.200 0.146 0.000 0.999 56 S CB -0.223 63.144 63.200 0.277 0.000 0.844 56 S HN 0.254 nan 8.310 nan 0.000 0.459 57 L N 0.786 122.115 121.223 0.177 0.000 2.056 57 L HA -0.047 4.293 4.340 -0.000 0.000 0.207 57 L C 2.222 179.050 176.870 -0.070 0.000 1.078 57 L CA 1.091 56.021 54.840 0.150 0.000 0.749 57 L CB -0.515 41.647 42.059 0.171 0.000 0.901 57 L HN 0.285 nan 8.230 nan 0.000 0.433 58 I N -0.069 120.404 120.570 -0.163 0.000 2.226 58 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 58 I C 2.162 177.959 176.117 -0.533 0.000 1.100 58 I CA 0.995 62.075 61.300 -0.367 0.000 1.374 58 I CB -0.393 37.386 38.000 -0.368 0.000 1.057 58 I HN 0.342 nan 8.210 nan 0.000 0.413 59 N N 0.745 119.249 118.700 -0.326 0.000 2.166 59 N HA -0.205 4.535 4.740 -0.000 0.000 0.186 59 N C 1.934 177.304 175.510 -0.233 0.000 1.019 59 N CA 1.086 53.988 53.050 -0.246 0.000 0.856 59 N CB -0.375 38.032 38.487 -0.133 0.000 0.993 59 N HN 0.197 nan 8.380 nan 0.000 0.426 60 R N 1.136 121.447 120.500 -0.314 0.000 2.092 60 R HA 0.149 4.489 4.340 -0.000 0.000 0.231 60 R C 2.034 178.217 176.300 -0.194 0.000 1.119 60 R CA 0.773 56.641 56.100 -0.386 0.000 0.970 60 R CB -0.550 29.313 30.300 -0.730 0.000 0.864 60 R HN 0.235 nan 8.270 nan 0.000 0.440 61 I N -0.670 119.801 120.570 -0.165 0.000 2.252 61 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 61 I C 1.895 178.042 176.117 0.049 0.000 1.102 61 I CA 1.607 62.863 61.300 -0.073 0.000 1.385 61 I CB -0.368 37.562 38.000 -0.116 0.000 1.064 61 I HN 0.368 nan 8.210 nan 0.000 0.414 62 H N 0.233 119.269 119.070 -0.057 0.000 2.387 62 H HA -0.168 4.388 4.556 -0.000 0.000 0.299 62 H C 2.178 177.521 175.328 0.025 0.000 1.090 62 H CA 0.913 56.938 56.048 -0.040 0.000 1.332 62 H CB 0.048 29.765 29.762 -0.074 0.000 1.386 62 H HN 0.430 nan 8.280 nan 0.000 0.516 63 Q N 0.251 120.113 119.800 0.102 0.000 2.226 63 Q HA -0.063 4.277 4.340 -0.000 0.000 0.204 63 Q C 2.381 178.421 176.000 0.066 0.000 0.975 63 Q CA 0.827 56.662 55.803 0.052 0.000 0.866 63 Q CB 0.117 28.829 28.738 -0.042 0.000 0.915 63 Q HN 0.446 nan 8.270 nan 0.000 0.440 64 A N 0.616 123.481 122.820 0.074 0.000 2.119 64 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 64 A C 0.596 178.259 177.584 0.132 0.000 1.152 64 A CA -0.320 51.763 52.037 0.077 0.000 0.708 64 A CB -0.433 18.604 19.000 0.062 0.000 0.805 64 A HN 0.405 nan 8.150 nan 0.000 0.460 65 F N 1.165 121.124 119.950 0.015 0.000 2.612 65 F HA 0.061 4.588 4.527 -0.000 0.000 0.389 65 F C 1.154 176.958 175.800 0.007 0.000 1.055 65 F CA 1.240 59.247 58.000 0.012 0.000 1.232 65 F CB 0.184 39.184 39.000 0.001 0.000 1.044 65 F HN 0.531 nan 8.300 nan 0.000 0.560 66 Q N 1.668 121.130 119.800 -0.564 0.000 2.324 66 Q HA -0.347 3.993 4.340 -0.000 0.000 0.200 66 Q C 0.383 176.261 176.000 -0.204 0.000 0.645 66 Q CA 1.537 57.036 55.803 -0.506 0.000 1.377 66 Q CB -1.624 26.717 28.738 -0.662 0.000 1.486 66 Q HN 0.924 nan 8.270 nan 0.000 0.796 67 N N -1.938 116.702 118.700 -0.099 0.000 2.129 67 N HA 0.084 4.824 4.740 -0.000 0.000 0.222 67 N C -0.326 175.188 175.510 0.007 0.000 1.303 67 N CA 0.318 53.345 53.050 -0.039 0.000 0.897 67 N CB 0.939 39.412 38.487 -0.023 0.000 1.093 67 N HN -0.051 nan 8.380 nan 0.000 0.501 68 T N 0.174 114.742 114.554 0.024 0.000 2.797 68 T HA 0.285 4.635 4.350 -0.000 0.000 0.279 68 T C -0.617 174.134 174.700 0.084 0.000 0.991 68 T CA -0.467 61.673 62.100 0.068 0.000 0.979 68 T CB 1.870 70.786 68.868 0.080 0.000 0.943 68 T HN 0.071 nan 8.240 nan 0.000 0.444 69 D N 0.879 121.355 120.400 0.127 0.000 2.366 69 D HA 0.286 4.926 4.640 -0.000 0.000 0.205 69 D C -0.378 176.069 176.300 0.244 0.000 1.022 69 D CA 0.288 54.382 54.000 0.156 0.000 0.868 69 D CB 0.481 41.377 40.800 0.161 0.000 0.953 69 D HN 0.346 nan 8.370 nan 0.000 0.514 70 F N 0.316 120.322 119.950 0.094 0.000 2.665 70 F HA 0.438 4.965 4.527 -0.000 0.000 0.308 70 F C -1.899 173.983 175.800 0.136 0.000 1.112 70 F CA -1.034 57.037 58.000 0.117 0.000 0.972 70 F CB 1.455 40.509 39.000 0.091 0.000 1.295 70 F HN -0.348 nan 8.300 nan 0.000 0.440 71 I N 5.619 126.264 120.570 0.125 0.000 2.509 71 I HA 0.488 4.658 4.170 -0.000 0.000 0.293 71 I C -1.019 175.316 176.117 0.363 0.000 1.020 71 I CA -0.720 60.717 61.300 0.228 0.000 1.088 71 I CB 2.157 40.218 38.000 0.102 0.000 1.267 71 I HN 0.371 nan 8.210 nan 0.000 0.430 72 I N 7.022 127.798 120.570 0.345 0.000 2.382 72 I HA 0.482 4.652 4.170 -0.000 0.000 0.286 72 I C -0.692 175.582 176.117 0.262 0.000 1.002 72 I CA -0.421 61.083 61.300 0.340 0.000 1.135 72 I CB 1.828 40.026 38.000 0.329 0.000 1.288 72 I HN 0.417 nan 8.210 nan 0.000 0.448 73 I N 6.635 127.338 120.570 0.221 0.000 2.533 73 I HA 0.410 4.580 4.170 -0.000 0.000 0.290 73 I C -1.265 174.893 176.117 0.068 0.000 1.056 73 I CA -0.468 60.920 61.300 0.147 0.000 1.057 73 I CB 1.776 39.810 38.000 0.058 0.000 1.240 73 I HN 0.498 nan 8.210 nan 0.000 0.423 74 N N 8.957 127.710 118.700 0.088 0.000 2.621 74 N HA 0.451 5.191 4.740 -0.000 0.000 0.237 74 N C -2.354 173.186 175.510 0.049 0.000 0.997 74 N CA -2.406 50.634 53.050 -0.016 0.000 0.918 74 N CB 1.706 40.248 38.487 0.091 0.000 1.122 74 N HN 0.305 nan 8.380 nan 0.000 0.510 75 P HA 0.140 nan 4.420 nan 0.000 0.237 75 P C 0.783 178.131 177.300 0.080 0.000 1.178 75 P CA 0.415 63.583 63.100 0.113 0.000 0.766 75 P CB 0.022 31.806 31.700 0.139 0.000 0.876 76 G N 0.768 109.618 108.800 0.083 0.000 2.582 76 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.288 76 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.288 76 G C 1.266 176.166 174.900 -0.001 0.000 1.247 76 G CA 0.329 45.449 45.100 0.032 0.000 0.972 76 G HN 0.327 nan 8.290 nan 0.000 0.557 77 A N -1.444 121.337 122.820 -0.066 0.000 2.070 77 A HA 0.255 4.575 4.320 -0.000 0.000 0.220 77 A C 2.137 179.789 177.584 0.113 0.000 1.159 77 A CA 2.426 54.491 52.037 0.046 0.000 0.656 77 A CB -0.438 18.573 19.000 0.017 0.000 0.800 77 A HN 0.837 nan 8.150 nan 0.000 0.453 78 F N 0.905 120.882 119.950 0.046 0.000 2.546 78 F HA -0.068 4.459 4.527 -0.000 0.000 0.298 78 F C 2.424 178.244 175.800 0.033 0.000 1.120 78 F CA 1.050 59.079 58.000 0.049 0.000 1.456 78 F CB -1.534 37.488 39.000 0.036 0.000 1.088 78 F HN 0.164 nan 8.300 nan 0.000 0.572 79 T N -1.322 113.274 114.554 0.070 0.000 2.759 79 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 79 T C 1.568 176.259 174.700 -0.015 0.000 1.042 79 T CA 1.680 63.751 62.100 -0.048 0.000 1.140 79 T CB -0.308 68.397 68.868 -0.270 0.000 0.864 79 T HN 0.368 nan 8.240 nan 0.000 0.455 80 H N 0.306 119.567 119.070 0.319 0.000 2.563 80 H HA 0.208 4.764 4.556 0.000 0.000 0.264 80 H C 2.338 177.925 175.328 0.431 0.000 0.957 80 H CA 1.456 57.704 56.048 0.333 0.000 1.173 80 H CB -0.018 29.925 29.762 0.302 0.000 1.420 80 H HN 0.562 nan 8.280 nan 0.000 0.551 81 T N -3.562 111.295 114.554 0.506 0.000 2.954 81 T HA 0.103 4.453 4.350 -0.000 0.000 0.252 81 T C 1.045 175.856 174.700 0.186 0.000 0.983 81 T CA -0.175 62.167 62.100 0.403 0.000 0.941 81 T CB -0.064 68.980 68.868 0.294 0.000 1.141 81 T HN 0.021 nan 8.240 nan 0.000 0.500 82 S N 1.765 117.551 115.700 0.143 0.000 2.642 82 S HA 0.407 4.877 4.470 -0.000 0.000 0.309 82 S C 1.165 175.642 174.600 -0.205 0.000 1.125 82 S CA -0.552 57.576 58.200 -0.121 0.000 1.055 82 S CB -0.012 63.049 63.200 -0.233 0.000 1.157 82 S HN 0.293 nan 8.310 nan 0.000 0.513 83 V N 5.017 124.676 119.914 -0.425 0.000 2.667 83 V HA -0.105 4.015 4.120 -0.000 0.000 0.252 83 V C 2.624 178.588 176.094 -0.217 0.000 1.065 83 V CA 1.899 63.944 62.300 -0.425 0.000 1.083 83 V CB -1.073 30.452 31.823 -0.497 0.000 0.692 83 V HN 0.865 nan 8.190 nan 0.000 0.468 84 A N 0.175 122.868 122.820 -0.212 0.000 1.902 84 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 84 A C 2.178 179.671 177.584 -0.152 0.000 1.181 84 A CA 1.847 53.783 52.037 -0.169 0.000 0.623 84 A CB -0.470 18.416 19.000 -0.189 0.000 0.818 84 A HN 0.500 nan 8.150 nan 0.000 0.443 85 I N -1.102 119.366 120.570 -0.171 0.000 2.353 85 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 85 I C 2.673 178.715 176.117 -0.124 0.000 1.119 85 I CA 1.263 62.474 61.300 -0.150 0.000 1.417 85 I CB -0.281 37.641 38.000 -0.131 0.000 1.078 85 I HN 0.395 nan 8.210 nan 0.000 0.421 86 R N 1.207 121.659 120.500 -0.080 0.000 2.080 86 R HA -0.230 4.110 4.340 -0.000 0.000 0.236 86 R C 1.683 177.965 176.300 -0.030 0.000 1.137 86 R CA 2.325 58.409 56.100 -0.028 0.000 0.943 86 R CB -0.304 30.025 30.300 0.048 0.000 0.846 86 R HN 0.260 nan 8.270 nan 0.000 0.431 87 D N 0.184 120.559 120.400 -0.042 0.000 2.218 87 D HA -0.086 4.554 4.640 -0.000 0.000 0.204 87 D C 1.652 177.940 176.300 -0.020 0.000 0.976 87 D CA 1.284 55.267 54.000 -0.027 0.000 0.853 87 D CB -0.127 40.650 40.800 -0.039 0.000 0.939 87 D HN 0.429 nan 8.370 nan 0.000 0.481 88 A N 0.401 123.199 122.820 -0.036 0.000 1.897 88 A HA -0.070 4.250 4.320 -0.000 0.000 0.215 88 A C 2.308 179.884 177.584 -0.014 0.000 1.181 88 A CA 0.706 52.745 52.037 0.003 0.000 0.620 88 A CB -0.679 18.263 19.000 -0.096 0.000 0.821 88 A HN 0.191 nan 8.150 nan 0.000 0.443 89 L N -0.567 120.607 121.223 -0.082 0.000 2.083 89 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 89 L C 2.503 179.381 176.870 0.014 0.000 1.083 89 L CA 0.954 55.735 54.840 -0.098 0.000 0.752 89 L CB -0.470 41.390 42.059 -0.332 0.000 0.899 89 L HN 0.364 nan 8.230 nan 0.000 0.433 90 L N -0.653 120.588 121.223 0.030 0.000 2.093 90 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 90 L C 2.836 179.721 176.870 0.024 0.000 1.085 90 L CA 0.957 55.830 54.840 0.056 0.000 0.755 90 L CB -0.684 41.407 42.059 0.052 0.000 0.904 90 L HN 0.225 nan 8.230 nan 0.000 0.435 91 A N 0.086 122.898 122.820 -0.013 0.000 1.972 91 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 91 A C 2.160 179.670 177.584 -0.123 0.000 1.169 91 A CA 1.786 53.775 52.037 -0.080 0.000 0.635 91 A CB -0.684 18.245 19.000 -0.118 0.000 0.810 91 A HN 0.340 nan 8.150 nan 0.000 0.446 92 V N -4.376 115.517 119.914 -0.035 0.000 3.541 92 V HA 0.168 4.288 4.120 -0.000 0.000 0.267 92 V C 0.835 177.079 176.094 0.251 0.000 1.213 92 V CA 0.721 63.079 62.300 0.096 0.000 1.149 92 V CB -0.850 31.088 31.823 0.192 0.000 0.822 92 V HN 0.546 nan 8.190 nan 0.000 0.462 93 S N 0.620 116.405 115.700 0.142 0.000 3.682 93 S HA -0.158 4.312 4.470 -0.000 0.000 0.354 93 S C -0.005 174.667 174.600 0.120 0.000 1.034 93 S CA 1.049 59.329 58.200 0.133 0.000 1.084 93 S CB -1.847 61.440 63.200 0.146 0.000 0.903 93 S HN 0.742 nan 8.310 nan 0.000 0.470 94 I N 2.571 123.206 120.570 0.109 0.000 2.362 94 I HA 0.334 4.504 4.170 -0.000 0.000 0.289 94 I C -1.706 174.420 176.117 0.015 0.000 0.994 94 I CA -2.335 59.001 61.300 0.059 0.000 1.158 94 I CB 1.474 39.513 38.000 0.066 0.000 1.315 94 I HN -0.016 nan 8.210 nan 0.000 0.451 95 P HA 0.172 nan 4.420 nan 0.000 0.269 95 P C -1.128 175.783 177.300 -0.648 0.000 1.209 95 P CA 0.220 63.128 63.100 -0.321 0.000 0.776 95 P CB 0.598 32.101 31.700 -0.329 0.000 0.876 96 F N 0.061 119.663 119.950 -0.579 0.000 2.645 96 F HA 0.704 5.231 4.527 -0.000 0.000 0.310 96 F C -1.449 174.292 175.800 -0.099 0.000 1.102 96 F CA -1.530 56.211 58.000 -0.433 0.000 0.952 96 F CB 0.988 39.882 39.000 -0.177 0.000 1.326 96 F HN 0.071 nan 8.300 nan 0.000 0.456 97 I N 1.713 122.415 120.570 0.220 0.000 2.433 97 I HA 0.315 4.485 4.170 -0.000 0.000 0.292 97 I C -0.693 175.549 176.117 0.208 0.000 1.001 97 I CA -0.693 60.686 61.300 0.133 0.000 1.119 97 I CB 1.999 40.129 38.000 0.216 0.000 1.289 97 I HN 0.768 nan 8.210 nan 0.000 0.438 98 E N 5.777 126.040 120.200 0.105 0.000 2.227 98 E HA 0.507 4.857 4.350 -0.000 0.000 0.282 98 E C -1.564 174.956 176.600 -0.135 0.000 1.015 98 E CA -0.488 55.945 56.400 0.055 0.000 0.823 98 E CB 1.469 31.230 29.700 0.101 0.000 1.081 98 E HN 0.330 nan 8.360 nan 0.000 0.396 99 V N 5.162 124.891 119.914 -0.308 0.000 2.735 99 V HA 0.368 4.488 4.120 -0.000 0.000 0.310 99 V C -0.748 174.943 176.094 -0.672 0.000 1.061 99 V CA -0.829 61.215 62.300 -0.426 0.000 0.913 99 V CB 1.925 33.440 31.823 -0.513 0.000 1.005 99 V HN 0.705 nan 8.190 nan 0.000 0.428 100 H N 4.360 123.337 119.070 -0.154 0.000 2.759 100 H HA 0.451 5.007 4.556 0.000 0.000 0.354 100 H C 0.378 175.639 175.328 -0.112 0.000 1.074 100 H CA -0.572 55.415 56.048 -0.103 0.000 1.226 100 H CB 2.431 32.159 29.762 -0.056 0.000 1.648 100 H HN 0.447 nan 8.280 nan 0.000 0.529 101 L N 1.338 122.583 121.223 0.036 0.000 2.027 101 L HA -0.096 4.244 4.340 -0.000 0.000 0.206 101 L C 1.319 178.211 176.870 0.038 0.000 1.074 101 L CA 1.094 55.948 54.840 0.023 0.000 0.745 101 L CB -0.154 41.944 42.059 0.064 0.000 0.898 101 L HN 0.445 nan 8.230 nan 0.000 0.433 102 S N -0.582 115.148 115.700 0.049 0.000 2.693 102 S HA 0.157 4.627 4.470 -0.000 0.000 0.276 102 S C 0.074 174.681 174.600 0.012 0.000 1.192 102 S CA -0.811 57.404 58.200 0.024 0.000 0.994 102 S CB 1.179 64.386 63.200 0.011 0.000 1.012 102 S HN 0.156 nan 8.310 nan 0.000 0.550 103 N N 1.437 120.134 118.700 -0.004 0.000 2.439 103 N HA 0.085 4.825 4.740 -0.000 0.000 0.243 103 N C 1.281 176.737 175.510 -0.090 0.000 1.088 103 N CA -0.273 52.769 53.050 -0.014 0.000 0.940 103 N CB 0.767 39.264 38.487 0.016 0.000 1.180 103 N HN 0.674 nan 8.380 nan 0.000 0.505 104 V N 2.123 121.908 119.914 -0.215 0.000 2.594 104 V HA -0.170 3.950 4.120 -0.000 0.000 0.253 104 V C 1.595 177.507 176.094 -0.303 0.000 1.069 104 V CA 1.342 63.457 62.300 -0.308 0.000 1.082 104 V CB -0.809 30.738 31.823 -0.459 0.000 0.680 104 V HN 0.620 nan 8.190 nan 0.000 0.469 105 H N 1.007 119.992 119.070 -0.142 0.000 2.546 105 H HA 0.317 4.873 4.556 -0.000 0.000 0.277 105 H C 2.155 177.343 175.328 -0.234 0.000 1.004 105 H CA 1.324 57.171 56.048 -0.334 0.000 1.231 105 H CB 0.043 29.631 29.762 -0.291 0.000 1.382 105 H HN 0.629 nan 8.280 nan 0.000 0.580 106 A N 0.904 123.715 122.820 -0.014 0.000 2.308 106 A HA 0.131 4.451 4.320 -0.000 0.000 0.217 106 A C 1.366 178.957 177.584 0.011 0.000 1.216 106 A CA -0.235 51.805 52.037 0.005 0.000 0.864 106 A CB 0.192 19.191 19.000 -0.002 0.000 0.902 106 A HN 0.177 nan 8.150 nan 0.000 0.499 107 R N -0.195 120.312 120.500 0.011 0.000 2.936 107 R HA 0.464 4.804 4.340 -0.000 0.000 0.218 107 R C -0.618 175.609 176.300 -0.122 0.000 1.528 107 R CA -0.943 55.115 56.100 -0.071 0.000 1.005 107 R CB -0.027 30.184 30.300 -0.149 0.000 2.099 107 R HN 0.184 nan 8.270 nan 0.000 0.527 108 E N 1.535 121.514 120.200 -0.368 0.000 2.437 108 E HA -0.024 4.326 4.350 -0.000 0.000 0.263 108 E C -1.859 174.249 176.600 -0.819 0.000 1.030 108 E CA -0.784 55.287 56.400 -0.548 0.000 0.934 108 E CB 0.192 29.404 29.700 -0.814 0.000 0.943 108 E HN 0.250 nan 8.360 nan 0.000 0.444 109 P HA -0.191 nan 4.420 nan 0.000 0.217 109 P C 0.788 177.657 177.300 -0.717 0.000 1.148 109 P CA 1.101 63.600 63.100 -1.001 0.000 0.828 109 P CB -0.024 31.442 31.700 -0.390 0.000 0.783 110 F N -0.709 119.011 119.950 -0.384 0.000 2.451 110 F HA 0.012 4.539 4.527 -0.000 0.000 0.299 110 F C 1.575 177.134 175.800 -0.402 0.000 1.101 110 F CA 0.694 58.523 58.000 -0.284 0.000 1.436 110 F CB -1.254 37.628 39.000 -0.196 0.000 1.074 110 F HN -0.225 nan 8.300 nan 0.000 0.553 111 R N -0.256 119.745 120.500 -0.831 0.000 2.310 111 R HA 0.082 4.422 4.340 -0.000 0.000 0.202 111 R C 1.145 177.316 176.300 -0.216 0.000 0.933 111 R CA 0.480 56.038 56.100 -0.903 0.000 1.054 111 R CB -0.644 29.202 30.300 -0.756 0.000 0.985 111 R HN 0.567 nan 8.270 nan 0.000 0.489 112 H N -1.328 117.623 119.070 -0.197 0.000 2.551 112 H HA 0.019 4.575 4.556 -0.000 0.000 0.266 112 H C 0.411 175.777 175.328 0.063 0.000 0.977 112 H CA -0.019 56.004 56.048 -0.040 0.000 1.163 112 H CB 0.282 30.055 29.762 0.018 0.000 1.381 112 H HN 0.100 nan 8.280 nan 0.000 0.581 113 H N 0.761 119.901 119.070 0.116 0.000 2.457 113 H HA 0.356 4.912 4.556 -0.000 0.000 0.335 113 H C -1.010 174.396 175.328 0.130 0.000 1.115 113 H CA -0.319 55.772 56.048 0.073 0.000 1.219 113 H CB 2.031 31.782 29.762 -0.019 0.000 1.471 113 H HN 0.059 nan 8.280 nan 0.000 0.491 114 S N 4.018 119.400 115.700 -0.531 0.000 2.538 114 S HA 0.260 4.730 4.470 -0.000 0.000 0.288 114 S C -0.582 173.781 174.600 -0.395 0.000 1.108 114 S CA -0.582 57.475 58.200 -0.238 0.000 0.971 114 S CB 0.700 63.877 63.200 -0.038 0.000 1.041 114 S HN 0.577 nan 8.310 nan 0.000 0.483 115 Y N 3.647 123.978 120.300 0.051 0.000 2.466 115 Y HA 0.395 4.945 4.550 -0.000 0.000 0.272 115 Y C 1.186 177.140 175.900 0.091 0.000 1.169 115 Y CA 0.290 58.452 58.100 0.103 0.000 1.285 115 Y CB 0.149 38.705 38.460 0.159 0.000 1.078 115 Y HN 0.563 nan 8.280 nan 0.000 0.523 116 L N -2.994 118.359 121.223 0.216 0.000 2.653 116 L HA 0.031 4.371 4.340 -0.000 0.000 0.230 116 L C 2.104 179.125 176.870 0.251 0.000 1.055 116 L CA 0.285 55.296 54.840 0.285 0.000 0.880 116 L CB -0.224 42.016 42.059 0.301 0.000 1.195 116 L HN -0.114 nan 8.230 nan 0.000 0.492 117 S N 1.091 116.869 115.700 0.130 0.000 2.372 117 S HA -0.221 4.249 4.470 -0.000 0.000 0.227 117 S C 1.536 176.143 174.600 0.012 0.000 1.044 117 S CA 2.048 60.284 58.200 0.060 0.000 1.050 117 S CB -0.436 62.784 63.200 0.033 0.000 0.901 117 S HN 0.608 nan 8.310 nan 0.000 0.447 118 D N 1.427 121.838 120.400 0.018 0.000 2.310 118 D HA -0.087 4.553 4.640 -0.000 0.000 0.212 118 D C 1.550 177.855 176.300 0.008 0.000 0.965 118 D CA 1.285 55.290 54.000 0.009 0.000 0.879 118 D CB -0.334 40.478 40.800 0.020 0.000 0.921 118 D HN 0.535 nan 8.370 nan 0.000 0.510 119 V N -3.417 116.520 119.914 0.039 0.000 3.528 119 V HA 0.591 4.711 4.120 -0.000 0.000 0.294 119 V C 1.000 176.974 176.094 -0.200 0.000 1.404 119 V CA -0.366 61.948 62.300 0.023 0.000 1.065 119 V CB -0.342 31.575 31.823 0.156 0.000 0.904 119 V HN 0.280 nan 8.190 nan 0.000 0.435 120 A N 1.019 123.608 122.820 -0.384 0.000 2.304 120 A HA 0.591 4.911 4.320 -0.000 0.000 0.271 120 A C 1.289 178.556 177.584 -0.528 0.000 1.091 120 A CA 0.204 51.656 52.037 -0.975 0.000 0.812 120 A CB 1.000 19.610 19.000 -0.649 0.000 1.056 120 A HN 0.274 nan 8.150 nan 0.000 0.489 121 K N 0.519 120.605 120.400 -0.522 0.000 2.057 121 K HA 0.133 4.453 4.320 -0.000 0.000 0.206 121 K C 0.700 177.161 176.600 -0.232 0.000 1.050 121 K CA 1.808 57.953 56.287 -0.237 0.000 0.935 121 K CB -0.221 32.241 32.500 -0.063 0.000 0.715 121 K HN 1.040 nan 8.250 nan 0.000 0.439 122 G N -1.714 106.926 108.800 -0.266 0.000 2.608 122 G HA2 0.531 4.491 3.960 -0.000 0.000 0.291 122 G HA3 0.531 4.491 3.960 -0.000 0.000 0.291 122 G C -1.864 172.942 174.900 -0.156 0.000 1.425 122 G CA -0.565 44.398 45.100 -0.228 0.000 0.787 122 G HN -0.049 nan 8.290 nan 0.000 0.484 123 V N 0.308 120.162 119.914 -0.100 0.000 2.760 123 V HA 0.606 4.726 4.120 -0.000 0.000 0.309 123 V C -0.630 175.455 176.094 -0.015 0.000 1.077 123 V CA -0.570 61.711 62.300 -0.032 0.000 0.910 123 V CB 1.840 33.681 31.823 0.031 0.000 1.008 123 V HN 0.680 nan 8.190 nan 0.000 0.424 124 I N 3.325 123.891 120.570 -0.007 0.000 2.447 124 I HA 0.595 4.764 4.170 -0.000 0.000 0.287 124 I C -0.912 175.226 176.117 0.035 0.000 1.023 124 I CA -0.162 61.147 61.300 0.014 0.000 1.083 124 I CB 1.747 39.755 38.000 0.015 0.000 1.245 124 I HN 0.555 nan 8.210 nan 0.000 0.434 125 C N 3.899 123.245 119.300 0.077 0.000 2.482 125 C HA 0.753 5.213 4.460 -0.000 0.000 0.317 125 C C 1.046 176.081 174.990 0.074 0.000 1.197 125 C CA -0.226 58.853 59.018 0.102 0.000 1.432 125 C CB 0.771 28.582 27.740 0.119 0.000 2.062 125 C HN 1.119 nan 8.230 nan 0.000 0.471 126 G N 1.864 110.697 108.800 0.056 0.000 2.175 126 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.244 126 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.244 126 G C 0.202 175.127 174.900 0.042 0.000 0.982 126 G CA 0.266 45.392 45.100 0.043 0.000 0.641 126 G HN 0.736 nan 8.290 nan 0.000 0.527 127 L N 0.953 122.203 121.223 0.046 0.000 2.791 127 L HA 0.469 4.809 4.340 -0.000 0.000 0.239 127 L C 1.847 178.729 176.870 0.021 0.000 1.203 127 L CA 0.115 54.992 54.840 0.061 0.000 1.002 127 L CB -0.534 41.609 42.059 0.141 0.000 1.295 127 L HN 0.855 nan 8.230 nan 0.000 0.504 128 G N 1.052 109.858 108.800 0.010 0.000 2.578 128 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.275 128 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.275 128 G C 0.941 175.848 174.900 0.011 0.000 1.271 128 G CA 0.246 45.353 45.100 0.013 0.000 0.941 128 G HN 0.318 nan 8.290 nan 0.000 0.564 129 A N -0.748 122.105 122.820 0.055 0.000 2.024 129 A HA -0.019 4.301 4.320 -0.000 0.000 0.220 129 A C 2.270 179.889 177.584 0.059 0.000 1.164 129 A CA 2.457 54.585 52.037 0.151 0.000 0.643 129 A CB -0.438 18.596 19.000 0.057 0.000 0.806 129 A HN 0.718 nan 8.150 nan 0.000 0.451 130 K N -0.734 119.605 120.400 -0.102 0.000 2.211 130 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 130 K C 2.028 178.289 176.600 -0.565 0.000 1.047 130 K CA 0.855 56.937 56.287 -0.342 0.000 0.935 130 K CB -0.416 31.884 32.500 -0.334 0.000 0.728 130 K HN 0.511 nan 8.250 nan 0.000 0.452 131 G N 0.300 108.937 108.800 -0.272 0.000 2.469 131 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.220 131 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.220 131 G C 1.104 175.895 174.900 -0.181 0.000 1.136 131 G CA 0.879 45.866 45.100 -0.188 0.000 0.759 131 G HN 0.268 nan 8.290 nan 0.000 0.562 132 Y N 1.268 121.512 120.300 -0.093 0.000 2.242 132 Y HA -0.038 4.512 4.550 -0.000 0.000 0.291 132 Y C 2.668 178.543 175.900 -0.042 0.000 1.137 132 Y CA 1.178 59.260 58.100 -0.030 0.000 1.181 132 Y CB -0.052 38.404 38.460 -0.006 0.000 0.989 132 Y HN 0.160 nan 8.280 nan 0.000 0.527 133 D N -0.804 119.606 120.400 0.015 0.000 2.117 133 D HA -0.212 4.427 4.640 -0.000 0.000 0.197 133 D C 1.981 178.304 176.300 0.037 0.000 0.987 133 D CA 1.596 55.584 54.000 -0.020 0.000 0.829 133 D CB -0.613 40.116 40.800 -0.118 0.000 0.961 133 D HN 0.458 nan 8.370 nan 0.000 0.460 134 Y N 1.381 121.731 120.300 0.084 0.000 2.200 134 Y HA -0.128 4.422 4.550 -0.000 0.000 0.290 134 Y C 2.719 178.662 175.900 0.072 0.000 1.137 134 Y CA 0.458 58.595 58.100 0.062 0.000 1.163 134 Y CB -0.181 38.300 38.460 0.035 0.000 0.988 134 Y HN -0.075 nan 8.280 nan 0.000 0.518 135 A N 0.250 123.191 122.820 0.201 0.000 1.933 135 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 135 A C 2.118 179.775 177.584 0.122 0.000 1.175 135 A CA 1.606 53.739 52.037 0.160 0.000 0.628 135 A CB -0.905 18.182 19.000 0.146 0.000 0.814 135 A HN 0.451 nan 8.150 nan 0.000 0.444 136 L N 0.456 121.739 121.223 0.102 0.000 2.056 136 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 136 L C 2.007 178.851 176.870 -0.042 0.000 1.078 136 L CA 2.660 57.514 54.840 0.023 0.000 0.749 136 L CB -0.682 41.398 42.059 0.036 0.000 0.901 136 L HN 0.559 nan 8.230 nan 0.000 0.433 137 D N -1.199 119.221 120.400 0.034 0.000 2.097 137 D HA -0.289 4.351 4.640 -0.000 0.000 0.195 137 D C 2.117 178.380 176.300 -0.060 0.000 0.989 137 D CA 1.440 55.443 54.000 0.005 0.000 0.827 137 D CB -0.134 40.725 40.800 0.098 0.000 0.966 137 D HN 0.414 nan 8.370 nan 0.000 0.456 138 F N 1.473 121.346 119.950 -0.129 0.000 2.134 138 F HA -0.084 4.443 4.527 0.000 0.000 0.299 138 F C 2.390 177.941 175.800 -0.415 0.000 1.097 138 F CA 1.634 59.519 58.000 -0.192 0.000 1.264 138 F CB -0.353 38.576 39.000 -0.120 0.000 1.001 138 F HN -0.001 nan 8.300 nan 0.000 0.479 139 A N 0.677 123.232 122.820 -0.442 0.000 1.883 139 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 139 A C 2.268 179.423 177.584 -0.715 0.000 1.186 139 A CA 2.144 53.541 52.037 -1.065 0.000 0.624 139 A CB -1.274 17.226 19.000 -0.833 0.000 0.822 139 A HN 0.493 nan 8.150 nan 0.000 0.444 140 I N 0.675 120.913 120.570 -0.554 0.000 2.226 140 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 140 I C 2.911 178.747 176.117 -0.469 0.000 1.100 140 I CA 1.599 62.506 61.300 -0.654 0.000 1.374 140 I CB -0.277 37.376 38.000 -0.579 0.000 1.057 140 I HN 0.549 nan 8.210 nan 0.000 0.413 141 S N 0.337 115.783 115.700 -0.423 0.000 2.382 141 S HA -0.180 4.290 4.470 -0.000 0.000 0.228 141 S C 1.852 176.237 174.600 -0.359 0.000 1.027 141 S CA 0.957 58.935 58.200 -0.370 0.000 0.991 141 S CB -0.343 62.586 63.200 -0.452 0.000 0.823 141 S HN 0.393 nan 8.310 nan 0.000 0.469 142 E N 1.683 121.612 120.200 -0.452 0.000 2.072 142 E HA 0.045 4.395 4.350 -0.000 0.000 0.191 142 E C 2.209 178.743 176.600 -0.111 0.000 0.985 142 E CA 0.882 57.128 56.400 -0.257 0.000 0.801 142 E CB -0.471 29.131 29.700 -0.162 0.000 0.750 142 E HN 0.569 nan 8.360 nan 0.000 0.452 143 L N 0.660 121.796 121.223 -0.145 0.000 2.141 143 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 143 L C 2.581 179.470 176.870 0.032 0.000 1.094 143 L CA 1.014 55.842 54.840 -0.021 0.000 0.763 143 L CB -0.426 41.605 42.059 -0.048 0.000 0.908 143 L HN 0.123 nan 8.230 nan 0.000 0.437 144 Q N 0.295 120.087 119.800 -0.012 0.000 2.084 144 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 144 Q C 2.224 178.231 176.000 0.012 0.000 0.978 144 Q CA 1.544 57.371 55.803 0.040 0.000 0.844 144 Q CB -0.014 28.729 28.738 0.008 0.000 0.898 144 Q HN 0.456 nan 8.270 nan 0.000 0.426 145 K N 0.316 120.702 120.400 -0.023 0.000 2.097 145 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 145 K C 2.007 178.614 176.600 0.010 0.000 1.049 145 K CA 1.059 57.337 56.287 -0.014 0.000 0.933 145 K CB -0.081 32.399 32.500 -0.033 0.000 0.717 145 K HN 0.208 nan 8.250 nan 0.000 0.442 146 I N 1.458 122.043 120.570 0.024 0.000 2.179 146 I HA -0.312 3.857 4.170 -0.000 0.000 0.242 146 I C 2.403 178.544 176.117 0.039 0.000 1.088 146 I CA 1.414 62.738 61.300 0.040 0.000 1.357 146 I CB -0.341 37.697 38.000 0.062 0.000 1.051 146 I HN 0.226 nan 8.210 nan 0.000 0.409 147 Q N 0.617 120.446 119.800 0.048 0.000 2.096 147 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 147 Q C 2.367 178.382 176.000 0.025 0.000 0.982 147 Q CA 1.453 57.281 55.803 0.042 0.000 0.850 147 Q CB -0.205 28.567 28.738 0.057 0.000 0.901 147 Q HN 0.529 nan 8.270 nan 0.000 0.422 148 L N -0.269 120.967 121.223 0.021 0.000 2.093 148 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 148 L C 2.396 179.272 176.870 0.011 0.000 1.085 148 L CA 0.975 55.823 54.840 0.013 0.000 0.755 148 L CB -0.693 41.371 42.059 0.008 0.000 0.904 148 L HN 0.335 nan 8.230 nan 0.000 0.435 149 G N 0.479 109.287 108.800 0.014 0.000 2.422 149 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 149 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 149 G C 1.412 176.320 174.900 0.013 0.000 1.140 149 G CA 0.800 45.907 45.100 0.013 0.000 0.775 149 G HN 0.630 nan 8.290 nan 0.000 0.545 150 E N -0.427 119.782 120.200 0.014 0.000 2.299 150 E HA 0.079 4.429 4.350 -0.000 0.000 0.193 150 E C 2.222 178.826 176.600 0.008 0.000 0.998 150 E CA 0.213 56.620 56.400 0.011 0.000 0.851 150 E CB -0.277 29.431 29.700 0.013 0.000 0.795 150 E HN 0.448 nan 8.360 nan 0.000 0.492 151 M N 1.228 120.833 119.600 0.008 0.000 2.059 151 M HA -0.069 4.411 4.480 -0.000 0.000 0.259 151 M C 0.994 177.296 176.300 0.003 0.000 1.072 151 M CA 2.690 57.993 55.300 0.004 0.000 1.117 151 M CB 0.126 32.728 32.600 0.004 0.000 1.320 151 M HN 0.374 nan 8.290 nan 0.000 0.408 152 M N 0.000 119.602 119.600 0.004 0.000 2.572 152 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 152 M CA 0.000 nan 55.300 nan 0.000 0.988 152 M CB 0.000 nan 32.600 nan 0.000 1.302 152 M HN 0.000 nan 8.290 nan 0.000 0.411