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_L DATA FIRST_RESID 1 DATA SEQUENCE MKKILLLNGP NLNMLGKXXX XXXXXQTLSD IEQHLQQSAQ AQGYELDYFQ DATA SEQUENCE ANGEESLINR IHQAFQNTDF IIINPGAFTH TSVAIRDALL AVSIPFIEVH DATA SEQUENCE LSNVHAREPF RHHSYLSDVA KGVICGLGAK GYDYALDFAI SELQKI 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 0.000 176.270 176.300 -0.049 0.000 1.140 1 M CA 0.000 55.252 55.300 -0.079 0.000 0.988 1 M CB 0.000 32.523 32.600 -0.128 0.000 1.302 2 K N 1.504 121.854 120.400 -0.083 0.000 2.368 2 K HA 0.457 4.776 4.320 -0.001 0.000 0.282 2 K C -0.688 175.997 176.600 0.142 0.000 1.035 2 K CA -0.165 56.154 56.287 0.054 0.000 0.973 2 K CB 0.498 33.084 32.500 0.143 0.000 0.957 2 K HN 0.459 nan 8.250 nan 0.000 0.474 3 K N 3.100 123.594 120.400 0.156 0.000 2.345 3 K HA 0.467 4.786 4.320 -0.001 0.000 0.255 3 K C -0.916 175.796 176.600 0.187 0.000 0.934 3 K CA -0.394 55.984 56.287 0.152 0.000 0.801 3 K CB 0.845 33.401 32.500 0.093 0.000 1.137 3 K HN 0.498 nan 8.250 nan 0.000 0.424 4 I N 4.386 125.069 120.570 0.188 0.000 2.530 4 I HA 0.410 4.580 4.170 -0.001 0.000 0.297 4 I C -1.156 175.069 176.117 0.181 0.000 1.011 4 I CA -1.421 59.999 61.300 0.201 0.000 1.107 4 I CB 1.797 39.896 38.000 0.165 0.000 1.285 4 I HN 0.487 nan 8.210 nan 0.000 0.436 5 L N 7.066 128.406 121.223 0.195 0.000 2.333 5 L HA 0.572 4.911 4.340 -0.001 0.000 0.280 5 L C -1.315 175.682 176.870 0.212 0.000 1.004 5 L CA -0.537 54.409 54.840 0.176 0.000 0.820 5 L CB 1.594 43.734 42.059 0.135 0.000 1.247 5 L HN 0.495 nan 8.230 nan 0.000 0.416 6 L N 6.174 127.537 121.223 0.233 0.000 2.275 6 L HA 0.623 4.962 4.340 -0.001 0.000 0.288 6 L C -1.467 175.559 176.870 0.260 0.000 1.046 6 L CA 0.034 55.026 54.840 0.253 0.000 0.805 6 L CB 0.965 43.176 42.059 0.253 0.000 1.193 6 L HN 0.628 nan 8.230 nan 0.000 0.426 7 L N 5.614 126.979 121.223 0.236 0.000 2.362 7 L HA 0.587 4.927 4.340 -0.001 0.000 0.275 7 L C -0.557 176.431 176.870 0.196 0.000 0.998 7 L CA -0.556 54.422 54.840 0.231 0.000 0.820 7 L CB 1.800 43.974 42.059 0.190 0.000 1.270 7 L HN 0.630 nan 8.230 nan 0.000 0.415 8 N N 1.298 120.094 118.700 0.160 0.000 2.258 8 N HA 0.457 5.197 4.740 -0.001 0.000 0.299 8 N C -0.218 175.337 175.510 0.075 0.000 1.047 8 N CA -0.260 52.859 53.050 0.115 0.000 0.814 8 N CB 2.811 41.339 38.487 0.069 0.000 1.413 8 N HN 0.760 nan 8.380 nan 0.000 0.478 9 G N 1.238 110.082 108.800 0.074 0.000 2.509 9 G HA2 0.353 4.313 3.960 -0.001 0.000 0.269 9 G HA3 0.353 4.313 3.960 -0.001 0.000 0.269 9 G C -2.481 172.381 174.900 -0.064 0.000 1.416 9 G CA -0.846 44.284 45.100 0.049 0.000 1.052 9 G HN 0.297 nan 8.290 nan 0.000 0.542 10 P HA -0.044 nan 4.420 nan 0.000 0.265 10 P C -0.164 177.043 177.300 -0.155 0.000 1.187 10 P CA 0.450 63.399 63.100 -0.253 0.000 0.766 10 P CB 0.616 31.983 31.700 -0.554 0.000 0.820 11 N N 0.170 118.806 118.700 -0.106 0.000 2.946 11 N HA -0.194 4.546 4.740 -0.001 0.000 0.228 11 N C 1.186 176.670 175.510 -0.043 0.000 0.873 11 N CA 1.151 54.161 53.050 -0.066 0.000 1.029 11 N CB -1.755 36.697 38.487 -0.058 0.000 1.047 11 N HN 0.426 nan 8.380 nan 0.000 0.612 12 L N 1.874 123.073 121.223 -0.040 0.000 2.353 12 L HA -0.100 4.240 4.340 -0.001 0.000 0.220 12 L C 2.133 178.977 176.870 -0.044 0.000 1.133 12 L CA 1.401 56.228 54.840 -0.021 0.000 0.798 12 L CB -0.415 41.645 42.059 0.002 0.000 0.922 12 L HN 0.388 nan 8.230 nan 0.000 0.445 13 N N -0.483 118.183 118.700 -0.057 0.000 2.459 13 N HA -0.171 4.569 4.740 -0.001 0.000 0.181 13 N C 1.432 176.911 175.510 -0.051 0.000 1.046 13 N CA 0.873 53.884 53.050 -0.065 0.000 0.904 13 N CB -0.073 38.373 38.487 -0.069 0.000 0.964 13 N HN 0.315 nan 8.380 nan 0.000 0.444 14 M N 0.810 120.386 119.600 -0.040 0.000 2.561 14 M HA 0.240 4.719 4.480 -0.001 0.000 0.238 14 M C 0.381 176.665 176.300 -0.027 0.000 1.131 14 M CA -0.240 55.041 55.300 -0.031 0.000 1.046 14 M CB -0.608 31.978 32.600 -0.024 0.000 1.532 14 M HN 0.066 nan 8.290 nan 0.000 0.497 15 L N 0.847 122.052 121.223 -0.031 0.000 2.559 15 L HA 0.052 4.391 4.340 -0.001 0.000 0.274 15 L C 1.454 178.305 176.870 -0.031 0.000 1.205 15 L CA 0.510 55.335 54.840 -0.026 0.000 0.907 15 L CB -0.305 41.733 42.059 -0.036 0.000 1.153 15 L HN 0.683 nan 8.230 nan 0.000 0.490 16 G N 1.815 110.602 108.800 -0.021 0.000 2.166 16 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.260 16 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.260 16 G C 0.428 175.315 174.900 -0.022 0.000 0.986 16 G CA 0.113 45.200 45.100 -0.021 0.000 0.683 16 G HN 0.497 nan 8.290 nan 0.000 0.527 27 T N -2.022 112.484 114.554 -0.079 0.000 2.937 27 T HA 0.478 4.827 4.350 -0.001 0.000 0.283 27 T C 0.685 175.305 174.700 -0.133 0.000 1.012 27 T CA -0.766 61.279 62.100 -0.092 0.000 0.997 27 T CB 0.986 69.798 68.868 -0.093 0.000 1.136 27 T HN 0.543 nan 8.240 nan 0.000 0.551 28 L N 1.069 122.210 121.223 -0.136 0.000 2.046 28 L HA 0.041 4.381 4.340 -0.001 0.000 0.208 28 L C 2.732 179.455 176.870 -0.244 0.000 1.077 28 L CA 2.225 56.955 54.840 -0.184 0.000 0.747 28 L CB -1.213 40.758 42.059 -0.147 0.000 0.896 28 L HN 0.881 nan 8.230 nan 0.000 0.432 29 S N -0.804 114.767 115.700 -0.215 0.000 2.382 29 S HA -0.205 4.264 4.470 -0.001 0.000 0.228 29 S C 1.707 176.131 174.600 -0.294 0.000 1.027 29 S CA 1.470 59.515 58.200 -0.258 0.000 0.991 29 S CB -0.475 62.617 63.200 -0.180 0.000 0.823 29 S HN 0.604 nan 8.310 nan 0.000 0.469 30 D N 1.192 121.438 120.400 -0.258 0.000 2.123 30 D HA -0.083 4.557 4.640 -0.001 0.000 0.196 30 D C 1.870 177.963 176.300 -0.345 0.000 0.992 30 D CA 1.252 55.059 54.000 -0.322 0.000 0.833 30 D CB -0.376 40.290 40.800 -0.223 0.000 0.954 30 D HN 0.468 nan 8.370 nan 0.000 0.455 31 I N 1.024 121.426 120.570 -0.279 0.000 2.202 31 I HA -0.218 3.952 4.170 -0.001 0.000 0.242 31 I C 2.304 178.242 176.117 -0.298 0.000 1.091 31 I CA 1.024 62.150 61.300 -0.291 0.000 1.368 31 I CB -0.223 37.471 38.000 -0.510 0.000 1.058 31 I HN -0.028 nan 8.210 nan 0.000 0.410 32 E N 0.449 120.410 120.200 -0.398 0.000 2.058 32 E HA -0.262 4.087 4.350 -0.001 0.000 0.194 32 E C 2.241 178.612 176.600 -0.382 0.000 0.997 32 E CA 1.101 57.195 56.400 -0.509 0.000 0.801 32 E CB -0.119 28.984 29.700 -0.994 0.000 0.746 32 E HN 0.452 nan 8.360 nan 0.000 0.450 33 Q N -0.070 119.519 119.800 -0.352 0.000 2.119 33 Q HA -0.148 4.192 4.340 -0.001 0.000 0.201 33 Q C 2.086 178.050 176.000 -0.060 0.000 0.972 33 Q CA 1.176 56.865 55.803 -0.190 0.000 0.847 33 Q CB -0.269 28.337 28.738 -0.221 0.000 0.903 33 Q HN 0.453 nan 8.270 nan 0.000 0.433 34 H N 0.039 119.045 119.070 -0.105 0.000 2.357 34 H HA -0.033 4.523 4.556 -0.001 0.000 0.301 34 H C 2.024 177.327 175.328 -0.041 0.000 1.082 34 H CA 0.803 56.810 56.048 -0.069 0.000 1.342 34 H CB -0.046 29.664 29.762 -0.086 0.000 1.389 34 H HN 0.080 nan 8.280 nan 0.000 0.511 35 L N 0.717 121.990 121.223 0.083 0.000 2.093 35 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 35 L C 2.688 179.613 176.870 0.091 0.000 1.085 35 L CA 1.323 56.205 54.840 0.070 0.000 0.755 35 L CB -0.596 41.505 42.059 0.069 0.000 0.904 35 L HN 0.245 nan 8.230 nan 0.000 0.435 36 Q N -0.901 118.962 119.800 0.104 0.000 2.084 36 Q HA -0.275 4.065 4.340 -0.001 0.000 0.202 36 Q C 2.258 178.323 176.000 0.108 0.000 0.978 36 Q CA 1.778 57.663 55.803 0.137 0.000 0.844 36 Q CB -0.052 28.798 28.738 0.187 0.000 0.898 36 Q HN 0.568 nan 8.270 nan 0.000 0.426 37 Q N -0.506 119.352 119.800 0.097 0.000 2.050 37 Q HA -0.156 4.183 4.340 -0.001 0.000 0.202 37 Q C 2.002 178.046 176.000 0.074 0.000 0.980 37 Q CA 1.881 57.737 55.803 0.089 0.000 0.840 37 Q CB -0.039 28.765 28.738 0.110 0.000 0.898 37 Q HN 0.292 nan 8.270 nan 0.000 0.424 38 S N 0.164 115.902 115.700 0.064 0.000 2.402 38 S HA -0.076 4.394 4.470 -0.001 0.000 0.229 38 S C 1.860 176.490 174.600 0.051 0.000 1.021 38 S CA 0.793 59.017 58.200 0.039 0.000 0.974 38 S CB -0.207 63.000 63.200 0.012 0.000 0.800 38 S HN 0.561 nan 8.310 nan 0.000 0.484 39 A N 1.577 124.438 122.820 0.069 0.000 1.873 39 A HA -0.139 4.180 4.320 -0.001 0.000 0.215 39 A C 2.052 179.727 177.584 0.152 0.000 1.186 39 A CA 1.204 53.297 52.037 0.094 0.000 0.616 39 A CB -0.595 18.472 19.000 0.113 0.000 0.823 39 A HN 0.537 nan 8.150 nan 0.000 0.442 40 Q N -0.495 119.378 119.800 0.121 0.000 2.226 40 Q HA -0.031 4.308 4.340 -0.001 0.000 0.204 40 Q C 2.166 178.222 176.000 0.092 0.000 0.975 40 Q CA 1.044 56.911 55.803 0.105 0.000 0.866 40 Q CB -0.391 28.396 28.738 0.081 0.000 0.915 40 Q HN 0.671 nan 8.270 nan 0.000 0.440 41 A N 0.844 123.714 122.820 0.083 0.000 2.125 41 A HA -0.163 4.156 4.320 -0.001 0.000 0.219 41 A C 1.511 179.145 177.584 0.083 0.000 1.156 41 A CA 1.038 53.115 52.037 0.067 0.000 0.671 41 A CB 0.016 19.046 19.000 0.050 0.000 0.794 41 A HN 0.324 nan 8.150 nan 0.000 0.459 42 Q N -1.885 117.996 119.800 0.135 0.000 2.155 42 Q HA 0.319 4.658 4.340 -0.001 0.000 0.220 42 Q C 0.746 176.883 176.000 0.228 0.000 0.819 42 Q CA 0.190 56.108 55.803 0.192 0.000 1.032 42 Q CB 0.660 29.533 28.738 0.225 0.000 1.151 42 Q HN 0.787 nan 8.270 nan 0.000 0.487 43 G N 0.790 109.666 108.800 0.127 0.000 2.143 43 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.248 43 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.248 43 G C -0.340 174.511 174.900 -0.083 0.000 0.991 43 G CA 0.152 45.255 45.100 0.005 0.000 0.689 43 G HN 0.347 nan 8.290 nan 0.000 0.522 44 Y N 0.258 120.568 120.300 0.016 0.000 2.453 44 Y HA 0.600 5.149 4.550 -0.001 0.000 0.326 44 Y C 0.890 176.808 175.900 0.031 0.000 1.186 44 Y CA -0.773 57.339 58.100 0.021 0.000 1.200 44 Y CB 1.093 39.564 38.460 0.019 0.000 1.247 44 Y HN 0.180 nan 8.280 nan 0.000 0.482 45 E N 2.157 122.467 120.200 0.183 0.000 2.191 45 E HA 0.544 4.894 4.350 -0.001 0.000 0.274 45 E C -1.522 175.167 176.600 0.149 0.000 0.948 45 E CA -0.878 55.597 56.400 0.125 0.000 0.802 45 E CB 2.451 32.195 29.700 0.073 0.000 1.137 45 E HN 0.398 nan 8.360 nan 0.000 0.397 46 L N 2.515 123.816 121.223 0.130 0.000 2.438 46 L HA 0.423 4.762 4.340 -0.001 0.000 0.270 46 L C -1.575 175.369 176.870 0.123 0.000 0.972 46 L CA -0.633 54.293 54.840 0.143 0.000 0.831 46 L CB 1.565 43.722 42.059 0.162 0.000 1.273 46 L HN 0.462 nan 8.230 nan 0.000 0.405 47 D N 2.931 123.391 120.400 0.100 0.000 2.272 47 D HA 0.506 5.145 4.640 -0.001 0.000 0.247 47 D C -1.413 174.954 176.300 0.113 0.000 0.990 47 D CA 0.287 54.290 54.000 0.006 0.000 0.931 47 D CB 1.930 42.721 40.800 -0.014 0.000 1.195 47 D HN 0.415 nan 8.370 nan 0.000 0.477 48 Y N -0.939 119.432 120.300 0.119 0.000 2.562 48 Y HA 0.753 5.302 4.550 -0.001 0.000 0.345 48 Y C -1.659 174.374 175.900 0.222 0.000 1.045 48 Y CA -1.551 56.632 58.100 0.139 0.000 1.028 48 Y CB 1.485 39.990 38.460 0.076 0.000 1.297 48 Y HN 0.273 nan 8.280 nan 0.000 0.463 49 F N 2.111 122.205 119.950 0.241 0.000 2.665 49 F HA 0.566 5.092 4.527 -0.001 0.000 0.308 49 F C -1.837 174.046 175.800 0.138 0.000 1.112 49 F CA -0.393 57.697 58.000 0.150 0.000 0.972 49 F CB 2.186 41.226 39.000 0.068 0.000 1.295 49 F HN 0.776 nan 8.300 nan 0.000 0.440 50 Q N 3.870 123.244 119.800 -0.710 0.000 2.345 50 Q HA 0.830 5.170 4.340 -0.001 0.000 0.275 50 Q C -2.127 173.430 176.000 -0.739 0.000 1.063 50 Q CA -0.661 54.856 55.803 -0.476 0.000 0.819 50 Q CB 2.369 30.976 28.738 -0.218 0.000 1.356 50 Q HN 1.131 nan 8.270 nan 0.000 0.418 51 A N 2.910 125.522 122.820 -0.347 0.000 2.612 51 A HA 0.546 4.865 4.320 -0.001 0.000 0.293 51 A C -0.799 176.779 177.584 -0.010 0.000 1.075 51 A CA -0.576 51.351 52.037 -0.182 0.000 0.680 51 A CB 1.133 20.113 19.000 -0.033 0.000 1.279 51 A HN 0.779 nan 8.150 nan 0.000 0.411 52 N N 0.178 118.891 118.700 0.023 0.000 2.251 52 N HA 0.269 5.009 4.740 -0.001 0.000 0.217 52 N C 0.223 175.845 175.510 0.187 0.000 1.124 52 N CA 0.904 53.974 53.050 0.033 0.000 0.843 52 N CB 1.333 39.813 38.487 -0.012 0.000 1.024 52 N HN 0.894 nan 8.380 nan 0.000 0.501 53 G N -0.420 108.557 108.800 0.296 0.000 2.659 53 G HA2 0.281 4.240 3.960 -0.001 0.000 0.296 53 G HA3 0.281 4.240 3.960 -0.001 0.000 0.296 53 G C 0.270 175.307 174.900 0.227 0.000 1.369 53 G CA -0.394 44.908 45.100 0.337 0.000 0.937 53 G HN -0.101 nan 8.290 nan 0.000 0.485 54 E N -0.066 120.098 120.200 -0.060 0.000 2.077 54 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 54 E C 1.934 178.463 176.600 -0.119 0.000 0.989 54 E CA 1.362 57.603 56.400 -0.265 0.000 0.800 54 E CB 0.245 29.679 29.700 -0.443 0.000 0.746 54 E HN 0.749 nan 8.360 nan 0.000 0.452 55 E N 0.679 120.841 120.200 -0.064 0.000 2.058 55 E HA -0.190 4.160 4.350 -0.001 0.000 0.194 55 E C 2.020 178.606 176.600 -0.023 0.000 0.997 55 E CA 1.524 57.892 56.400 -0.053 0.000 0.801 55 E CB 0.076 29.762 29.700 -0.023 0.000 0.746 55 E HN 0.006 nan 8.360 nan 0.000 0.450 56 S N 0.444 116.181 115.700 0.062 0.000 2.368 56 S HA -0.118 4.351 4.470 -0.001 0.000 0.225 56 S C 1.936 176.636 174.600 0.167 0.000 1.030 56 S CA 1.068 59.360 58.200 0.153 0.000 0.999 56 S CB -0.211 63.153 63.200 0.274 0.000 0.844 56 S HN 0.266 nan 8.310 nan 0.000 0.459 57 L N 0.782 122.115 121.223 0.183 0.000 2.056 57 L HA -0.026 4.313 4.340 -0.001 0.000 0.207 57 L C 2.197 179.027 176.870 -0.067 0.000 1.078 57 L CA 1.039 55.976 54.840 0.161 0.000 0.749 57 L CB -0.483 41.678 42.059 0.170 0.000 0.901 57 L HN 0.287 nan 8.230 nan 0.000 0.433 58 I N -0.096 120.376 120.570 -0.163 0.000 2.315 58 I HA -0.260 3.909 4.170 -0.001 0.000 0.248 58 I C 2.140 177.945 176.117 -0.520 0.000 1.117 58 I CA 0.936 62.018 61.300 -0.364 0.000 1.404 58 I CB -0.355 37.420 38.000 -0.375 0.000 1.071 58 I HN 0.341 nan 8.210 nan 0.000 0.419 59 N N 0.780 119.287 118.700 -0.321 0.000 2.166 59 N HA -0.205 4.534 4.740 -0.001 0.000 0.186 59 N C 1.930 177.307 175.510 -0.223 0.000 1.019 59 N CA 1.085 53.992 53.050 -0.237 0.000 0.856 59 N CB -0.363 38.048 38.487 -0.128 0.000 0.993 59 N HN 0.199 nan 8.380 nan 0.000 0.426 60 R N 1.118 121.431 120.500 -0.312 0.000 2.092 60 R HA 0.153 4.493 4.340 -0.001 0.000 0.231 60 R C 2.037 178.218 176.300 -0.198 0.000 1.119 60 R CA 0.773 56.637 56.100 -0.393 0.000 0.970 60 R CB -0.530 29.300 30.300 -0.782 0.000 0.864 60 R HN 0.225 nan 8.270 nan 0.000 0.440 61 I N -0.643 119.828 120.570 -0.165 0.000 2.252 61 I HA -0.273 3.896 4.170 -0.001 0.000 0.245 61 I C 1.894 178.041 176.117 0.049 0.000 1.102 61 I CA 1.573 62.830 61.300 -0.071 0.000 1.385 61 I CB -0.359 37.576 38.000 -0.109 0.000 1.064 61 I HN 0.368 nan 8.210 nan 0.000 0.414 62 H N 0.089 119.117 119.070 -0.070 0.000 2.387 62 H HA -0.172 4.383 4.556 -0.001 0.000 0.299 62 H C 2.165 177.502 175.328 0.014 0.000 1.090 62 H CA 0.852 56.867 56.048 -0.055 0.000 1.332 62 H CB 0.062 29.775 29.762 -0.083 0.000 1.386 62 H HN 0.407 nan 8.280 nan 0.000 0.516 63 Q N 0.207 120.067 119.800 0.100 0.000 2.291 63 Q HA -0.061 4.278 4.340 -0.001 0.000 0.206 63 Q C 2.292 178.331 176.000 0.065 0.000 0.976 63 Q CA 0.864 56.697 55.803 0.051 0.000 0.875 63 Q CB 0.171 28.885 28.738 -0.040 0.000 0.927 63 Q HN 0.440 nan 8.270 nan 0.000 0.450 64 A N 0.227 123.093 122.820 0.077 0.000 2.169 64 A HA -0.000 4.319 4.320 -0.001 0.000 0.212 64 A C 0.479 178.151 177.584 0.146 0.000 1.153 64 A CA -0.397 51.689 52.037 0.083 0.000 0.756 64 A CB -0.394 18.646 19.000 0.067 0.000 0.813 64 A HN 0.421 nan 8.150 nan 0.000 0.471 65 F N 1.256 121.212 119.950 0.009 0.000 2.612 65 F HA 0.019 4.545 4.527 -0.001 0.000 0.389 65 F C 1.155 176.954 175.800 -0.001 0.000 1.055 65 F CA 1.059 59.060 58.000 0.003 0.000 1.232 65 F CB 0.206 39.198 39.000 -0.012 0.000 1.044 65 F HN 0.534 nan 8.300 nan 0.000 0.560 66 Q N 2.072 121.609 119.800 -0.437 0.000 2.305 66 Q HA -0.340 3.999 4.340 -0.001 0.000 0.203 66 Q C 0.508 176.399 176.000 -0.183 0.000 0.663 66 Q CA 1.419 56.956 55.803 -0.443 0.000 1.389 66 Q CB -1.660 26.679 28.738 -0.664 0.000 1.566 66 Q HN 0.936 nan 8.270 nan 0.000 0.755 67 N N -1.511 117.140 118.700 -0.082 0.000 2.145 67 N HA 0.046 4.785 4.740 -0.001 0.000 0.219 67 N C -0.289 175.227 175.510 0.010 0.000 1.266 67 N CA -0.016 53.013 53.050 -0.034 0.000 0.902 67 N CB 1.135 39.608 38.487 -0.023 0.000 1.078 67 N HN -0.083 nan 8.380 nan 0.000 0.513 68 T N 0.914 115.487 114.554 0.032 0.000 2.829 68 T HA 0.278 4.628 4.350 -0.001 0.000 0.280 68 T C -0.085 174.668 174.700 0.089 0.000 0.999 68 T CA -0.535 61.609 62.100 0.073 0.000 0.983 68 T CB 2.470 71.389 68.868 0.084 0.000 0.968 68 T HN -0.009 nan 8.240 nan 0.000 0.446 69 D N 0.894 121.373 120.400 0.131 0.000 2.355 69 D HA 0.180 4.819 4.640 -0.001 0.000 0.206 69 D C -0.157 176.287 176.300 0.240 0.000 1.010 69 D CA 0.618 54.714 54.000 0.161 0.000 0.875 69 D CB 0.634 41.540 40.800 0.177 0.000 0.966 69 D HN 0.333 nan 8.370 nan 0.000 0.512 70 F N 0.376 120.382 119.950 0.093 0.000 2.665 70 F HA 0.397 4.923 4.527 -0.001 0.000 0.308 70 F C -1.693 174.187 175.800 0.132 0.000 1.112 70 F CA -0.870 57.194 58.000 0.105 0.000 0.972 70 F CB 1.734 40.770 39.000 0.061 0.000 1.295 70 F HN -0.370 nan 8.300 nan 0.000 0.440 71 I N 5.397 126.108 120.570 0.235 0.000 2.509 71 I HA 0.497 4.666 4.170 -0.001 0.000 0.293 71 I C -1.004 175.366 176.117 0.422 0.000 1.020 71 I CA -0.748 60.723 61.300 0.285 0.000 1.088 71 I CB 2.152 40.240 38.000 0.147 0.000 1.267 71 I HN 0.367 nan 8.210 nan 0.000 0.430 72 I N 6.976 127.756 120.570 0.349 0.000 2.389 72 I HA 0.488 4.658 4.170 -0.001 0.000 0.288 72 I C -0.743 175.517 176.117 0.239 0.000 0.999 72 I CA -0.443 61.049 61.300 0.320 0.000 1.129 72 I CB 1.901 40.074 38.000 0.289 0.000 1.288 72 I HN 0.412 nan 8.210 nan 0.000 0.444 73 I N 6.589 127.273 120.570 0.191 0.000 2.569 73 I HA 0.405 4.575 4.170 -0.001 0.000 0.290 73 I C -1.329 174.796 176.117 0.012 0.000 1.088 73 I CA -0.465 60.905 61.300 0.116 0.000 1.047 73 I CB 1.901 39.932 38.000 0.051 0.000 1.237 73 I HN 0.494 nan 8.210 nan 0.000 0.421 74 N N 8.786 127.500 118.700 0.023 0.000 2.626 74 N HA 0.456 5.196 4.740 -0.001 0.000 0.242 74 N C -2.377 173.148 175.510 0.025 0.000 1.005 74 N CA -2.405 50.590 53.050 -0.091 0.000 0.905 74 N CB 1.722 40.214 38.487 0.008 0.000 1.128 74 N HN 0.289 nan 8.380 nan 0.000 0.512 75 P HA 0.121 nan 4.420 nan 0.000 0.237 75 P C 0.748 178.112 177.300 0.107 0.000 1.178 75 P CA 0.533 63.709 63.100 0.127 0.000 0.766 75 P CB -0.009 31.782 31.700 0.151 0.000 0.876 76 G N 0.535 109.397 108.800 0.104 0.000 2.566 76 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.280 76 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.280 76 G C 1.273 176.176 174.900 0.006 0.000 1.225 76 G CA 0.265 45.395 45.100 0.050 0.000 0.966 76 G HN 0.311 nan 8.290 nan 0.000 0.560 77 A N -1.421 121.356 122.820 -0.072 0.000 2.024 77 A HA 0.218 4.537 4.320 -0.001 0.000 0.220 77 A C 2.162 179.795 177.584 0.083 0.000 1.164 77 A CA 2.525 54.575 52.037 0.021 0.000 0.643 77 A CB -0.470 18.508 19.000 -0.036 0.000 0.806 77 A HN 0.904 nan 8.150 nan 0.000 0.451 78 F N 0.945 120.919 119.950 0.041 0.000 2.494 78 F HA -0.077 4.449 4.527 -0.001 0.000 0.298 78 F C 2.438 178.254 175.800 0.027 0.000 1.106 78 F CA 1.058 59.085 58.000 0.045 0.000 1.452 78 F CB -1.561 37.461 39.000 0.036 0.000 1.085 78 F HN 0.155 nan 8.300 nan 0.000 0.569 79 T N -1.311 113.278 114.554 0.059 0.000 2.759 79 T HA -0.188 4.161 4.350 -0.001 0.000 0.269 79 T C 1.588 176.258 174.700 -0.050 0.000 1.042 79 T CA 1.701 63.759 62.100 -0.070 0.000 1.140 79 T CB -0.305 68.386 68.868 -0.295 0.000 0.864 79 T HN 0.373 nan 8.240 nan 0.000 0.455 80 H N 0.286 119.530 119.070 0.290 0.000 2.563 80 H HA 0.206 4.761 4.556 -0.001 0.000 0.264 80 H C 2.341 177.915 175.328 0.410 0.000 0.957 80 H CA 1.466 57.695 56.048 0.302 0.000 1.173 80 H CB -0.049 29.875 29.762 0.271 0.000 1.420 80 H HN 0.556 nan 8.280 nan 0.000 0.551 81 T N -3.492 111.361 114.554 0.498 0.000 2.954 81 T HA 0.108 4.457 4.350 -0.001 0.000 0.252 81 T C 0.999 175.846 174.700 0.245 0.000 0.983 81 T CA -0.188 62.167 62.100 0.425 0.000 0.941 81 T CB -0.031 69.023 68.868 0.309 0.000 1.141 81 T HN 0.025 nan 8.240 nan 0.000 0.500 82 S N 1.597 117.414 115.700 0.195 0.000 2.473 82 S HA 0.427 4.896 4.470 -0.001 0.000 0.312 82 S C 1.102 175.583 174.600 -0.198 0.000 1.087 82 S CA -0.577 57.572 58.200 -0.084 0.000 1.077 82 S CB 0.223 63.302 63.200 -0.202 0.000 1.065 82 S HN 0.279 nan 8.310 nan 0.000 0.510 83 V N 5.271 124.931 119.914 -0.423 0.000 2.719 83 V HA -0.059 4.060 4.120 -0.001 0.000 0.252 83 V C 2.577 178.533 176.094 -0.232 0.000 1.065 83 V CA 1.798 63.820 62.300 -0.464 0.000 1.086 83 V CB -0.992 30.515 31.823 -0.527 0.000 0.700 83 V HN 0.875 nan 8.190 nan 0.000 0.467 84 A N 0.235 122.926 122.820 -0.216 0.000 1.902 84 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 84 A C 2.168 179.657 177.584 -0.159 0.000 1.181 84 A CA 1.782 53.715 52.037 -0.172 0.000 0.623 84 A CB -0.464 18.423 19.000 -0.188 0.000 0.818 84 A HN 0.494 nan 8.150 nan 0.000 0.443 85 I N -1.033 119.430 120.570 -0.178 0.000 2.315 85 I HA -0.210 3.959 4.170 -0.001 0.000 0.248 85 I C 2.682 178.720 176.117 -0.132 0.000 1.117 85 I CA 1.312 62.517 61.300 -0.157 0.000 1.404 85 I CB -0.299 37.618 38.000 -0.138 0.000 1.071 85 I HN 0.403 nan 8.210 nan 0.000 0.419 86 R N 1.222 121.668 120.500 -0.090 0.000 2.080 86 R HA -0.226 4.113 4.340 -0.001 0.000 0.236 86 R C 1.666 177.942 176.300 -0.041 0.000 1.137 86 R CA 2.290 58.367 56.100 -0.039 0.000 0.943 86 R CB -0.289 30.032 30.300 0.035 0.000 0.846 86 R HN 0.266 nan 8.270 nan 0.000 0.431 87 D N 0.193 120.562 120.400 -0.052 0.000 2.219 87 D HA -0.078 4.561 4.640 -0.001 0.000 0.205 87 D C 1.651 177.935 176.300 -0.027 0.000 0.970 87 D CA 1.265 55.244 54.000 -0.034 0.000 0.851 87 D CB -0.109 40.664 40.800 -0.045 0.000 0.943 87 D HN 0.425 nan 8.370 nan 0.000 0.488 88 A N 0.453 123.247 122.820 -0.043 0.000 1.897 88 A HA -0.066 4.254 4.320 -0.001 0.000 0.215 88 A C 2.312 179.882 177.584 -0.024 0.000 1.181 88 A CA 0.670 52.707 52.037 0.001 0.000 0.620 88 A CB -0.666 18.273 19.000 -0.102 0.000 0.821 88 A HN 0.187 nan 8.150 nan 0.000 0.443 89 L N -0.566 120.600 121.223 -0.094 0.000 2.083 89 L HA -0.166 4.174 4.340 -0.001 0.000 0.209 89 L C 2.507 179.375 176.870 -0.002 0.000 1.083 89 L CA 0.991 55.760 54.840 -0.118 0.000 0.752 89 L CB -0.480 41.356 42.059 -0.373 0.000 0.899 89 L HN 0.370 nan 8.230 nan 0.000 0.433 90 L N -0.652 120.582 121.223 0.018 0.000 2.093 90 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 90 L C 2.838 179.713 176.870 0.008 0.000 1.085 90 L CA 0.919 55.788 54.840 0.047 0.000 0.755 90 L CB -0.674 41.414 42.059 0.048 0.000 0.904 90 L HN 0.222 nan 8.230 nan 0.000 0.435 91 A N 0.099 122.899 122.820 -0.033 0.000 1.972 91 A HA -0.137 4.182 4.320 -0.001 0.000 0.219 91 A C 2.104 179.579 177.584 -0.182 0.000 1.169 91 A CA 1.800 53.770 52.037 -0.111 0.000 0.635 91 A CB -0.661 18.252 19.000 -0.146 0.000 0.810 91 A HN 0.348 nan 8.150 nan 0.000 0.446 92 V N -4.348 115.510 119.914 -0.093 0.000 3.649 92 V HA 0.198 4.317 4.120 -0.001 0.000 0.275 92 V C 0.733 176.954 176.094 0.212 0.000 1.281 92 V CA 0.593 62.895 62.300 0.004 0.000 1.143 92 V CB -0.924 30.970 31.823 0.118 0.000 0.892 92 V HN 0.526 nan 8.190 nan 0.000 0.441 93 S N 0.735 116.507 115.700 0.120 0.000 3.631 93 S HA -0.168 4.301 4.470 -0.001 0.000 0.366 93 S C -0.005 174.659 174.600 0.107 0.000 0.993 93 S CA 1.115 59.387 58.200 0.120 0.000 1.167 93 S CB -1.843 61.439 63.200 0.137 0.000 0.909 93 S HN 0.752 nan 8.310 nan 0.000 0.478 94 I N 2.451 123.078 120.570 0.094 0.000 2.362 94 I HA 0.336 4.505 4.170 -0.001 0.000 0.289 94 I C -1.794 174.317 176.117 -0.011 0.000 0.994 94 I CA -2.364 58.960 61.300 0.041 0.000 1.158 94 I CB 1.608 39.643 38.000 0.058 0.000 1.315 94 I HN -0.020 nan 8.210 nan 0.000 0.451 95 P HA 0.162 nan 4.420 nan 0.000 0.269 95 P C -1.126 175.760 177.300 -0.690 0.000 1.209 95 P CA 0.245 63.102 63.100 -0.404 0.000 0.776 95 P CB 0.540 31.943 31.700 -0.496 0.000 0.876 96 F N 0.820 120.460 119.950 -0.517 0.000 2.643 96 F HA 0.726 5.253 4.527 -0.001 0.000 0.314 96 F C -1.473 174.373 175.800 0.076 0.000 1.096 96 F CA -1.681 56.150 58.000 -0.282 0.000 0.953 96 F CB 1.231 40.175 39.000 -0.093 0.000 1.345 96 F HN 0.238 nan 8.300 nan 0.000 0.468 97 I N 1.613 122.423 120.570 0.399 0.000 2.465 97 I HA 0.415 4.584 4.170 -0.001 0.000 0.291 97 I C -1.073 175.208 176.117 0.274 0.000 1.014 97 I CA -0.473 60.993 61.300 0.276 0.000 1.093 97 I CB 1.770 40.004 38.000 0.391 0.000 1.267 97 I HN 0.934 nan 8.210 nan 0.000 0.431 98 E N 6.449 126.741 120.200 0.153 0.000 2.249 98 E HA 0.548 4.897 4.350 -0.001 0.000 0.280 98 E C -1.758 174.773 176.600 -0.116 0.000 1.016 98 E CA -0.581 55.864 56.400 0.076 0.000 0.830 98 E CB 1.648 31.424 29.700 0.127 0.000 1.081 98 E HN 0.486 nan 8.360 nan 0.000 0.395 99 V N 4.697 124.415 119.914 -0.326 0.000 2.789 99 V HA 0.385 4.504 4.120 -0.001 0.000 0.311 99 V C -0.873 174.805 176.094 -0.693 0.000 1.073 99 V CA -0.852 61.178 62.300 -0.449 0.000 0.921 99 V CB 2.083 33.543 31.823 -0.605 0.000 1.009 99 V HN 0.717 nan 8.190 nan 0.000 0.426 100 H N 3.875 122.847 119.070 -0.163 0.000 2.759 100 H HA 0.461 5.016 4.556 -0.001 0.000 0.354 100 H C 0.365 175.655 175.328 -0.064 0.000 1.074 100 H CA -0.563 55.433 56.048 -0.087 0.000 1.226 100 H CB 2.481 32.217 29.762 -0.044 0.000 1.648 100 H HN 0.449 nan 8.280 nan 0.000 0.529 101 L N 1.313 122.604 121.223 0.114 0.000 2.017 101 L HA -0.110 4.230 4.340 -0.001 0.000 0.208 101 L C 1.318 178.241 176.870 0.088 0.000 1.073 101 L CA 1.221 56.129 54.840 0.113 0.000 0.745 101 L CB -0.169 41.978 42.059 0.146 0.000 0.894 101 L HN 0.457 nan 8.230 nan 0.000 0.432 102 S N -0.631 115.120 115.700 0.085 0.000 2.693 102 S HA 0.152 4.621 4.470 -0.001 0.000 0.276 102 S C 0.074 174.690 174.600 0.026 0.000 1.192 102 S CA -0.814 57.414 58.200 0.047 0.000 0.994 102 S CB 1.169 64.386 63.200 0.030 0.000 1.012 102 S HN 0.162 nan 8.310 nan 0.000 0.550 103 N N 1.442 120.145 118.700 0.005 0.000 2.415 103 N HA 0.078 4.818 4.740 -0.001 0.000 0.250 103 N C 1.284 176.738 175.510 -0.093 0.000 1.127 103 N CA -0.250 52.792 53.050 -0.014 0.000 0.945 103 N CB 0.728 39.227 38.487 0.021 0.000 1.196 103 N HN 0.676 nan 8.380 nan 0.000 0.499 104 V N 2.132 121.911 119.914 -0.226 0.000 2.568 104 V HA -0.172 3.948 4.120 -0.001 0.000 0.253 104 V C 1.602 177.525 176.094 -0.286 0.000 1.072 104 V CA 1.337 63.458 62.300 -0.298 0.000 1.084 104 V CB -0.806 30.763 31.823 -0.423 0.000 0.676 104 V HN 0.612 nan 8.190 nan 0.000 0.469 105 H N 1.066 120.064 119.070 -0.119 0.000 2.524 105 H HA 0.305 4.860 4.556 -0.001 0.000 0.282 105 H C 2.204 177.399 175.328 -0.221 0.000 1.016 105 H CA 1.387 57.249 56.048 -0.310 0.000 1.270 105 H CB -0.006 29.596 29.762 -0.267 0.000 1.394 105 H HN 0.628 nan 8.280 nan 0.000 0.568 106 A N 0.942 123.760 122.820 -0.003 0.000 2.275 106 A HA 0.116 4.435 4.320 -0.001 0.000 0.212 106 A C 1.403 178.996 177.584 0.015 0.000 1.201 106 A CA -0.203 51.839 52.037 0.009 0.000 0.843 106 A CB 0.183 19.184 19.000 0.003 0.000 0.873 106 A HN 0.177 nan 8.150 nan 0.000 0.492 107 R N -0.147 120.363 120.500 0.017 0.000 2.751 107 R HA 0.457 4.797 4.340 -0.001 0.000 0.217 107 R C -0.599 175.613 176.300 -0.148 0.000 1.436 107 R CA -0.932 55.122 56.100 -0.077 0.000 1.006 107 R CB 0.004 30.213 30.300 -0.151 0.000 2.065 107 R HN 0.189 nan 8.270 nan 0.000 0.525 108 E N 1.486 121.435 120.200 -0.418 0.000 2.437 108 E HA -0.033 4.317 4.350 -0.001 0.000 0.263 108 E C -1.850 174.191 176.600 -0.933 0.000 1.030 108 E CA -0.750 55.270 56.400 -0.635 0.000 0.934 108 E CB 0.174 29.299 29.700 -0.959 0.000 0.943 108 E HN 0.257 nan 8.360 nan 0.000 0.444 109 P HA -0.194 nan 4.420 nan 0.000 0.217 109 P C 0.746 177.591 177.300 -0.758 0.000 1.148 109 P CA 1.112 63.571 63.100 -1.068 0.000 0.828 109 P CB -0.031 31.430 31.700 -0.399 0.000 0.783 110 F N -0.834 118.877 119.950 -0.397 0.000 2.451 110 F HA 0.010 4.536 4.527 -0.001 0.000 0.299 110 F C 1.551 177.104 175.800 -0.412 0.000 1.101 110 F CA 0.667 58.497 58.000 -0.284 0.000 1.436 110 F CB -1.281 37.608 39.000 -0.185 0.000 1.074 110 F HN -0.211 nan 8.300 nan 0.000 0.553 111 R N -0.499 119.537 120.500 -0.774 0.000 2.317 111 R HA 0.038 4.377 4.340 -0.001 0.000 0.208 111 R C 0.947 177.099 176.300 -0.246 0.000 0.914 111 R CA 0.167 55.715 56.100 -0.919 0.000 1.060 111 R CB -0.470 29.381 30.300 -0.749 0.000 1.015 111 R HN 0.356 nan 8.270 nan 0.000 0.498 112 H N -0.879 118.068 119.070 -0.205 0.000 2.547 112 H HA 0.042 4.597 4.556 -0.001 0.000 0.272 112 H C 0.267 175.639 175.328 0.073 0.000 0.989 112 H CA 0.547 56.574 56.048 -0.035 0.000 1.214 112 H CB -0.180 29.592 29.762 0.016 0.000 1.389 112 H HN 0.134 nan 8.280 nan 0.000 0.577 113 H N 0.101 119.242 119.070 0.119 0.000 2.469 113 H HA 0.459 5.015 4.556 -0.001 0.000 0.342 113 H C -0.730 174.678 175.328 0.134 0.000 1.115 113 H CA -0.355 55.739 56.048 0.077 0.000 1.204 113 H CB 1.834 31.581 29.762 -0.025 0.000 1.492 113 H HN 0.089 nan 8.280 nan 0.000 0.499 114 S N 4.106 119.432 115.700 -0.624 0.000 2.521 114 S HA 0.242 4.712 4.470 -0.001 0.000 0.295 114 S C -0.484 173.813 174.600 -0.505 0.000 1.098 114 S CA -0.589 57.410 58.200 -0.335 0.000 0.999 114 S CB 0.635 63.793 63.200 -0.069 0.000 1.034 114 S HN 0.581 nan 8.310 nan 0.000 0.483 115 Y N 3.846 124.124 120.300 -0.038 0.000 2.490 115 Y HA 0.360 4.910 4.550 -0.001 0.000 0.281 115 Y C 1.227 177.173 175.900 0.078 0.000 1.174 115 Y CA 0.358 58.499 58.100 0.070 0.000 1.295 115 Y CB 0.097 38.648 38.460 0.150 0.000 1.062 115 Y HN 0.581 nan 8.280 nan 0.000 0.522 116 L N -2.962 118.385 121.223 0.207 0.000 2.653 116 L HA 0.019 4.358 4.340 -0.001 0.000 0.230 116 L C 2.114 179.140 176.870 0.261 0.000 1.055 116 L CA 0.281 55.296 54.840 0.292 0.000 0.880 116 L CB -0.232 42.017 42.059 0.317 0.000 1.195 116 L HN -0.101 nan 8.230 nan 0.000 0.492 117 S N 1.062 116.843 115.700 0.134 0.000 2.380 117 S HA -0.218 4.251 4.470 -0.001 0.000 0.229 117 S C 1.513 176.131 174.600 0.031 0.000 1.043 117 S CA 2.047 60.289 58.200 0.071 0.000 1.038 117 S CB -0.399 62.823 63.200 0.036 0.000 0.872 117 S HN 0.606 nan 8.310 nan 0.000 0.456 118 D N 1.277 121.701 120.400 0.040 0.000 2.312 118 D HA -0.072 4.567 4.640 -0.001 0.000 0.211 118 D C 1.572 177.891 176.300 0.031 0.000 0.964 118 D CA 1.192 55.212 54.000 0.032 0.000 0.877 118 D CB -0.316 40.513 40.800 0.048 0.000 0.924 118 D HN 0.535 nan 8.370 nan 0.000 0.515 119 V N -3.341 116.610 119.914 0.062 0.000 3.528 119 V HA 0.580 4.700 4.120 -0.001 0.000 0.294 119 V C 1.043 177.025 176.094 -0.188 0.000 1.404 119 V CA -0.328 61.997 62.300 0.043 0.000 1.065 119 V CB -0.333 31.596 31.823 0.177 0.000 0.904 119 V HN 0.269 nan 8.190 nan 0.000 0.435 120 A N 0.861 123.466 122.820 -0.358 0.000 2.332 120 A HA 0.578 4.897 4.320 -0.001 0.000 0.258 120 A C 1.252 178.563 177.584 -0.455 0.000 1.087 120 A CA 0.142 51.619 52.037 -0.933 0.000 0.802 120 A CB 0.900 19.565 19.000 -0.559 0.000 1.042 120 A HN 0.250 nan 8.150 nan 0.000 0.489 121 K N 0.154 120.319 120.400 -0.391 0.000 2.103 121 K HA 0.156 4.475 4.320 -0.001 0.000 0.204 121 K C 0.738 177.300 176.600 -0.063 0.000 1.052 121 K CA 1.635 57.889 56.287 -0.055 0.000 0.945 121 K CB -0.117 32.545 32.500 0.269 0.000 0.722 121 K HN 1.000 nan 8.250 nan 0.000 0.443 122 G N -1.833 106.889 108.800 -0.130 0.000 2.608 122 G HA2 0.526 4.485 3.960 -0.001 0.000 0.291 122 G HA3 0.526 4.485 3.960 -0.001 0.000 0.291 122 G C -1.838 172.987 174.900 -0.124 0.000 1.425 122 G CA -0.612 44.376 45.100 -0.187 0.000 0.787 122 G HN -0.086 nan 8.290 nan 0.000 0.484 123 V N 0.219 120.072 119.914 -0.102 0.000 2.808 123 V HA 0.613 4.732 4.120 -0.001 0.000 0.308 123 V C -0.700 175.374 176.094 -0.035 0.000 1.099 123 V CA -0.553 61.727 62.300 -0.032 0.000 0.920 123 V CB 1.889 33.733 31.823 0.034 0.000 1.014 123 V HN 0.697 nan 8.190 nan 0.000 0.425 124 I N 3.087 123.643 120.570 -0.023 0.000 2.466 124 I HA 0.643 4.813 4.170 -0.001 0.000 0.289 124 I C -1.018 175.112 176.117 0.022 0.000 1.026 124 I CA -0.173 61.123 61.300 -0.007 0.000 1.078 124 I CB 1.902 39.896 38.000 -0.010 0.000 1.249 124 I HN 0.581 nan 8.210 nan 0.000 0.429 125 C N 3.868 123.206 119.300 0.063 0.000 2.608 125 C HA 0.726 5.185 4.460 -0.001 0.000 0.325 125 C C 0.910 175.945 174.990 0.076 0.000 1.147 125 C CA -0.165 58.908 59.018 0.092 0.000 1.359 125 C CB 0.905 28.728 27.740 0.137 0.000 1.912 125 C HN 1.108 nan 8.230 nan 0.000 0.466 126 G N 1.782 110.623 108.800 0.069 0.000 2.176 126 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.232 126 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.232 126 G C 0.244 175.181 174.900 0.062 0.000 0.986 126 G CA 0.259 45.394 45.100 0.059 0.000 0.643 126 G HN 0.715 nan 8.290 nan 0.000 0.522 127 L N 1.026 122.292 121.223 0.072 0.000 2.685 127 L HA 0.457 4.796 4.340 -0.001 0.000 0.233 127 L C 1.903 178.817 176.870 0.074 0.000 1.173 127 L CA 0.254 55.148 54.840 0.089 0.000 0.961 127 L CB -0.515 41.636 42.059 0.152 0.000 1.217 127 L HN 0.880 nan 8.230 nan 0.000 0.478 128 G N 1.016 109.859 108.800 0.072 0.000 2.564 128 G HA2 -0.408 3.551 3.960 -0.001 0.000 0.273 128 G HA3 -0.408 3.551 3.960 -0.001 0.000 0.273 128 G C 0.937 175.913 174.900 0.127 0.000 1.242 128 G CA 0.276 45.428 45.100 0.087 0.000 0.951 128 G HN 0.298 nan 8.290 nan 0.000 0.564 129 A N -0.697 122.197 122.820 0.122 0.000 1.978 129 A HA -0.016 4.303 4.320 -0.001 0.000 0.220 129 A C 2.280 179.917 177.584 0.088 0.000 1.170 129 A CA 2.425 54.558 52.037 0.159 0.000 0.636 129 A CB -0.418 18.613 19.000 0.053 0.000 0.810 129 A HN 0.660 nan 8.150 nan 0.000 0.448 130 K N -0.630 119.739 120.400 -0.051 0.000 2.209 130 K HA -0.108 4.212 4.320 -0.001 0.000 0.204 130 K C 2.038 178.347 176.600 -0.486 0.000 1.048 130 K CA 0.948 57.045 56.287 -0.317 0.000 0.940 130 K CB -0.448 31.880 32.500 -0.286 0.000 0.729 130 K HN 0.499 nan 8.250 nan 0.000 0.451 131 G N 0.558 109.280 108.800 -0.130 0.000 2.442 131 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.219 131 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.219 131 G C 1.254 176.094 174.900 -0.100 0.000 1.141 131 G CA 0.666 45.732 45.100 -0.056 0.000 0.763 131 G HN 0.253 nan 8.290 nan 0.000 0.554 132 Y N 1.264 121.506 120.300 -0.097 0.000 2.242 132 Y HA -0.060 4.490 4.550 -0.001 0.000 0.291 132 Y C 2.688 178.536 175.900 -0.087 0.000 1.137 132 Y CA 1.273 59.340 58.100 -0.054 0.000 1.181 132 Y CB 0.006 38.442 38.460 -0.040 0.000 0.989 132 Y HN 0.138 nan 8.280 nan 0.000 0.527 133 D N -0.807 119.557 120.400 -0.060 0.000 2.097 133 D HA -0.200 4.440 4.640 -0.001 0.000 0.195 133 D C 1.873 178.131 176.300 -0.069 0.000 0.989 133 D CA 1.584 55.493 54.000 -0.151 0.000 0.827 133 D CB -0.585 40.001 40.800 -0.357 0.000 0.966 133 D HN 0.338 nan 8.370 nan 0.000 0.456 134 Y N 1.228 121.551 120.300 0.038 0.000 2.242 134 Y HA 0.038 4.588 4.550 -0.001 0.000 0.291 134 Y C 2.512 178.435 175.900 0.039 0.000 1.137 134 Y CA 0.220 58.332 58.100 0.021 0.000 1.181 134 Y CB -1.125 37.333 38.460 -0.003 0.000 0.989 134 Y HN -0.081 nan 8.280 nan 0.000 0.527 135 A N -0.011 122.908 122.820 0.166 0.000 1.933 135 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 135 A C 2.251 179.913 177.584 0.130 0.000 1.175 135 A CA 1.642 53.769 52.037 0.150 0.000 0.628 135 A CB -1.018 18.042 19.000 0.099 0.000 0.814 135 A HN 0.401 nan 8.150 nan 0.000 0.444 136 L N 0.139 121.413 121.223 0.084 0.000 2.056 136 L HA -0.129 4.210 4.340 -0.001 0.000 0.207 136 L C 1.690 178.521 176.870 -0.065 0.000 1.078 136 L CA 2.391 57.234 54.840 0.004 0.000 0.749 136 L CB -0.721 41.349 42.059 0.018 0.000 0.901 136 L HN 0.358 nan 8.230 nan 0.000 0.433 137 D N -0.682 119.726 120.400 0.014 0.000 2.116 137 D HA -0.274 4.365 4.640 -0.001 0.000 0.193 137 D C 2.040 178.319 176.300 -0.036 0.000 0.998 137 D CA 1.802 55.802 54.000 -0.001 0.000 0.836 137 D CB -0.324 40.533 40.800 0.095 0.000 0.951 137 D HN 0.407 nan 8.370 nan 0.000 0.449 138 F N 1.915 121.787 119.950 -0.130 0.000 2.102 138 F HA -0.156 4.370 4.527 -0.001 0.000 0.298 138 F C 2.317 177.884 175.800 -0.387 0.000 1.105 138 F CA 1.460 59.351 58.000 -0.181 0.000 1.239 138 F CB -0.522 38.412 39.000 -0.111 0.000 0.991 138 F HN -0.077 nan 8.300 nan 0.000 0.474 139 A N 0.838 123.279 122.820 -0.631 0.000 1.892 139 A HA -0.215 4.104 4.320 -0.001 0.000 0.218 139 A C 2.366 179.428 177.584 -0.870 0.000 1.188 139 A CA 2.255 53.525 52.037 -1.278 0.000 0.631 139 A CB -1.349 17.126 19.000 -0.875 0.000 0.822 139 A HN 0.509 nan 8.150 nan 0.000 0.447 140 I N -0.750 119.454 120.570 -0.610 0.000 2.226 140 I HA -0.217 3.953 4.170 -0.001 0.000 0.245 140 I C 2.841 178.721 176.117 -0.394 0.000 1.100 140 I CA 1.464 62.391 61.300 -0.622 0.000 1.374 140 I CB -0.275 37.341 38.000 -0.640 0.000 1.057 140 I HN 0.442 nan 8.210 nan 0.000 0.413 141 S N 0.471 115.953 115.700 -0.363 0.000 2.370 141 S HA -0.206 4.263 4.470 -0.001 0.000 0.226 141 S C 2.003 176.422 174.600 -0.302 0.000 1.033 141 S CA 1.440 59.481 58.200 -0.265 0.000 1.011 141 S CB -0.164 62.907 63.200 -0.215 0.000 0.852 141 S HN 0.344 nan 8.310 nan 0.000 0.457 142 E N 1.011 120.901 120.200 -0.517 0.000 2.106 142 E HA -0.009 4.340 4.350 -0.001 0.000 0.192 142 E C 1.931 178.440 176.600 -0.152 0.000 0.984 142 E CA 0.738 56.909 56.400 -0.382 0.000 0.806 142 E CB -0.395 29.002 29.700 -0.506 0.000 0.750 142 E HN 0.558 nan 8.360 nan 0.000 0.458 143 L N 0.623 121.759 121.223 -0.145 0.000 2.610 143 L HA -0.079 4.261 4.340 -0.001 0.000 0.232 143 L C 2.083 178.987 176.870 0.056 0.000 1.149 143 L CA 0.500 55.353 54.840 0.023 0.000 0.872 143 L CB -0.105 42.020 42.059 0.110 0.000 0.992 143 L HN 0.072 nan 8.230 nan 0.000 0.447 144 Q N 0.136 119.938 119.800 0.004 0.000 2.442 144 Q HA -0.036 4.303 4.340 -0.001 0.000 0.228 144 Q C 1.758 177.762 176.000 0.007 0.000 0.902 144 Q CA 0.139 55.959 55.803 0.028 0.000 0.933 144 Q CB 0.219 28.972 28.738 0.025 0.000 1.071 144 Q HN 0.467 nan 8.270 nan 0.000 0.562 145 K N 0.461 120.852 120.400 -0.016 0.000 2.589 145 K HA -0.019 4.301 4.320 -0.001 0.000 0.195 145 K C 0.634 177.237 176.600 0.005 0.000 1.040 145 K CA 0.670 56.953 56.287 -0.008 0.000 0.950 145 K CB 0.037 32.527 32.500 -0.016 0.000 0.781 145 K HN 0.112 nan 8.250 nan 0.000 0.486 146 I N 0.000 120.578 120.570 0.013 0.000 2.984 146 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 146 I CA 0.000 61.312 61.300 0.021 0.000 1.566 146 I CB 0.000 38.019 38.000 0.032 0.000 1.214 146 I HN 0.000 nan 8.210 nan 0.000 0.494