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 1ygz_1_D DATA FIRST_RESID 2 DATA SEQUENCE NLEKLEVSHD ADSLCVVIEI SKHSNIKYEL DKESGALXVD RVLYGAQNYP DATA SEQUENCE ANYGFVPNTL GSDGDPVDAL VLSDVAFQAG SVVKARLVGV LNXEDESGXD DATA SEQUENCE EKLIALPIDK IDPTHSYVKD IDDLSKHTLD KIKHFFETYK DLEPNKWVKV DATA SEQUENCE KGFENKESAI KVLEKAIKAY Q 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.529 175.510 0.032 0.000 1.280 2 N CA 0.000 53.067 53.050 0.029 0.000 0.885 2 N CB 0.000 38.499 38.487 0.020 0.000 1.341 3 L N 0.742 121.997 121.223 0.053 0.000 2.089 3 L HA -0.258 4.082 4.340 0.000 0.000 0.213 3 L C 2.145 179.046 176.870 0.051 0.000 1.079 3 L CA 1.702 56.580 54.840 0.063 0.000 0.758 3 L CB -0.177 41.955 42.059 0.121 0.000 0.891 3 L HN 0.584 nan 8.230 nan 0.000 0.433 4 E N 0.140 120.373 120.200 0.055 0.000 2.097 4 E HA -0.233 4.117 4.350 0.000 0.000 0.196 4 E C 1.168 177.787 176.600 0.031 0.000 1.000 4 E CA 1.247 57.677 56.400 0.051 0.000 0.804 4 E CB -0.002 29.727 29.700 0.048 0.000 0.740 4 E HN 0.480 nan 8.360 nan 0.000 0.454 5 K N 0.611 121.023 120.400 0.019 0.000 2.675 5 K HA 0.160 4.480 4.320 0.000 0.000 0.213 5 K C -0.582 176.014 176.600 -0.008 0.000 1.074 5 K CA -0.275 56.015 56.287 0.006 0.000 1.172 5 K CB 0.385 32.888 32.500 0.005 0.000 0.927 5 K HN -0.062 nan 8.250 nan 0.000 0.471 6 L N 1.498 122.713 121.223 -0.013 0.000 2.305 6 L HA 0.177 4.517 4.340 0.000 0.000 0.284 6 L C -0.071 176.765 176.870 -0.057 0.000 1.013 6 L CA -0.412 54.407 54.840 -0.035 0.000 0.819 6 L CB 1.260 43.296 42.059 -0.038 0.000 1.227 6 L HN 0.121 nan 8.230 nan 0.000 0.417 7 E N 4.425 124.586 120.200 -0.066 0.000 2.463 7 E HA -0.006 4.345 4.350 0.000 0.000 0.248 7 E C -1.176 175.343 176.600 -0.134 0.000 1.106 7 E CA 0.052 56.400 56.400 -0.087 0.000 0.946 7 E CB 0.715 30.368 29.700 -0.078 0.000 0.971 7 E HN 0.534 nan 8.360 nan 0.000 0.478 8 V N 4.216 124.020 119.914 -0.184 0.000 2.481 8 V HA 0.226 4.346 4.120 0.000 0.000 0.286 8 V C -0.328 175.513 176.094 -0.423 0.000 1.042 8 V CA -0.212 61.902 62.300 -0.309 0.000 0.928 8 V CB 1.842 33.443 31.823 -0.370 0.000 0.986 8 V HN 0.653 nan 8.190 nan 0.000 0.462 9 S N 4.788 120.243 115.700 -0.408 0.000 2.449 9 S HA 0.520 4.991 4.470 0.000 0.000 0.310 9 S C -0.138 174.272 174.600 -0.316 0.000 1.096 9 S CA -0.610 57.402 58.200 -0.314 0.000 1.095 9 S CB 0.382 63.481 63.200 -0.169 0.000 1.007 9 S HN 0.880 nan 8.310 nan 0.000 0.474 10 H N 2.334 121.367 119.070 -0.061 0.000 2.486 10 H HA 0.246 4.802 4.556 0.000 0.000 0.284 10 H C -0.417 174.884 175.328 -0.046 0.000 1.103 10 H CA -0.407 55.607 56.048 -0.058 0.000 1.089 10 H CB -0.052 29.676 29.762 -0.057 0.000 1.603 10 H HN 0.585 nan 8.280 nan 0.000 0.557 11 D N 0.341 120.765 120.400 0.040 0.000 2.312 11 D HA 0.198 4.838 4.640 0.000 0.000 0.252 11 D C 1.427 177.730 176.300 0.004 0.000 1.150 11 D CA 0.072 54.081 54.000 0.014 0.000 0.870 11 D CB 1.239 42.032 40.800 -0.011 0.000 1.153 11 D HN 0.151 nan 8.370 nan 0.000 0.457 12 A N 4.282 127.104 122.820 0.003 0.000 1.971 12 A HA -0.218 4.102 4.320 0.000 0.000 0.222 12 A C 1.467 179.040 177.584 -0.018 0.000 1.182 12 A CA 1.657 53.690 52.037 -0.007 0.000 0.649 12 A CB -0.233 18.762 19.000 -0.008 0.000 0.818 12 A HN 0.718 nan 8.150 nan 0.000 0.458 13 D N -1.332 119.056 120.400 -0.020 0.000 2.342 13 D HA 0.192 4.832 4.640 0.000 0.000 0.221 13 D C -0.021 176.256 176.300 -0.037 0.000 1.101 13 D CA 0.602 54.585 54.000 -0.028 0.000 0.837 13 D CB 0.382 41.167 40.800 -0.024 0.000 0.938 13 D HN 0.232 nan 8.370 nan 0.000 0.508 14 S N 1.023 116.700 115.700 -0.039 0.000 2.680 14 S HA 0.201 4.671 4.470 0.000 0.000 0.140 14 S C -1.298 173.267 174.600 -0.059 0.000 1.357 14 S CA -0.625 57.542 58.200 -0.054 0.000 1.201 14 S CB -0.192 62.977 63.200 -0.052 0.000 1.547 14 S HN 0.015 nan 8.310 nan 0.000 0.411 15 L N 3.173 124.359 121.223 -0.061 0.000 2.282 15 L HA 0.626 4.966 4.340 0.000 0.000 0.288 15 L C -0.300 176.512 176.870 -0.097 0.000 1.033 15 L CA -0.409 54.398 54.840 -0.055 0.000 0.807 15 L CB 0.891 42.929 42.059 -0.034 0.000 1.209 15 L HN 0.610 nan 8.230 nan 0.000 0.423 16 C N 5.713 124.944 119.300 -0.115 0.000 2.416 16 C HA 0.529 4.989 4.460 0.000 0.000 0.355 16 C C -0.014 174.876 174.990 -0.167 0.000 1.211 16 C CA -0.533 58.392 59.018 -0.155 0.000 1.699 16 C CB -0.848 26.781 27.740 -0.185 0.000 2.310 16 C HN 0.551 nan 8.230 nan 0.000 0.539 17 V N 7.232 127.025 119.914 -0.202 0.000 2.409 17 V HA 0.330 4.450 4.120 0.000 0.000 0.291 17 V C 0.013 175.913 176.094 -0.323 0.000 1.020 17 V CA -0.536 61.612 62.300 -0.253 0.000 0.848 17 V CB 1.535 33.237 31.823 -0.201 0.000 0.990 17 V HN 0.561 nan 8.190 nan 0.000 0.430 18 V N 6.131 125.739 119.914 -0.510 0.000 2.432 18 V HA 0.314 4.434 4.120 0.000 0.000 0.271 18 V C 0.314 176.187 176.094 -0.368 0.000 1.046 18 V CA -0.354 61.650 62.300 -0.494 0.000 0.945 18 V CB 1.142 32.518 31.823 -0.746 0.000 0.992 18 V HN 0.554 nan 8.190 nan 0.000 0.471 19 I N 4.697 125.161 120.570 -0.177 0.000 2.581 19 I HA 0.297 4.468 4.170 0.000 0.000 0.288 19 I C 1.105 177.237 176.117 0.026 0.000 1.047 19 I CA 0.311 61.584 61.300 -0.045 0.000 1.374 19 I CB 0.971 38.972 38.000 0.001 0.000 1.423 19 I HN 0.761 nan 8.210 nan 0.000 0.549 20 E N 4.441 124.710 120.200 0.114 0.000 2.568 20 E HA 0.355 4.705 4.350 0.000 0.000 0.220 20 E C -0.381 176.286 176.600 0.113 0.000 0.869 20 E CA 0.216 56.706 56.400 0.151 0.000 1.268 20 E CB 1.438 31.293 29.700 0.258 0.000 1.252 20 E HN 0.443 nan 8.360 nan 0.000 0.606 21 I N 2.015 122.616 120.570 0.052 0.000 2.534 21 I HA 0.118 4.288 4.170 0.000 0.000 0.286 21 I C -0.380 175.721 176.117 -0.026 0.000 1.094 21 I CA -0.832 60.429 61.300 -0.064 0.000 1.055 21 I CB 2.078 39.787 38.000 -0.484 0.000 1.225 21 I HN -0.085 nan 8.210 nan 0.000 0.435 22 S N 5.062 120.767 115.700 0.008 0.000 2.545 22 S HA 0.310 4.780 4.470 0.000 0.000 0.275 22 S C -0.067 174.527 174.600 -0.009 0.000 1.299 22 S CA -0.739 57.466 58.200 0.009 0.000 1.048 22 S CB 1.388 64.587 63.200 -0.001 0.000 0.938 22 S HN 0.655 nan 8.310 nan 0.000 0.496 23 K N 2.019 122.380 120.400 -0.066 0.000 2.543 23 K HA -0.170 4.150 4.320 0.000 0.000 0.279 23 K C 0.148 176.659 176.600 -0.148 0.000 1.001 23 K CA 1.267 57.454 56.287 -0.167 0.000 1.088 23 K CB -0.422 31.867 32.500 -0.352 0.000 0.863 23 K HN 1.015 nan 8.250 nan 0.000 0.488 24 H N -0.504 118.604 119.070 0.064 0.000 4.251 24 H HA -0.195 4.361 4.556 0.000 0.000 0.125 24 H C -0.102 175.292 175.328 0.110 0.000 0.689 24 H CA 0.700 56.786 56.048 0.064 0.000 1.244 24 H CB -1.168 28.615 29.762 0.035 0.000 0.672 24 H HN 0.612 nan 8.280 nan 0.000 0.576 25 S N 1.520 117.362 115.700 0.238 0.000 2.549 25 S HA 0.049 4.519 4.470 0.000 0.000 0.279 25 S C 1.306 176.091 174.600 0.308 0.000 1.321 25 S CA 0.051 58.384 58.200 0.221 0.000 1.054 25 S CB 0.582 63.889 63.200 0.178 0.000 0.899 25 S HN 0.522 nan 8.310 nan 0.000 0.497 26 N N 4.999 123.849 118.700 0.250 0.000 2.280 26 N HA 0.062 4.802 4.740 0.000 0.000 0.192 26 N C -0.120 175.526 175.510 0.227 0.000 1.109 26 N CA -0.014 53.200 53.050 0.274 0.000 0.855 26 N CB -0.063 38.532 38.487 0.179 0.000 0.974 26 N HN 0.596 nan 8.380 nan 0.000 0.482 27 I N 1.498 122.156 120.570 0.147 0.000 2.304 27 I HA 0.118 4.288 4.170 0.000 0.000 0.291 27 I C 0.272 176.335 176.117 -0.090 0.000 1.018 27 I CA -0.665 60.614 61.300 -0.035 0.000 1.260 27 I CB 1.173 39.065 38.000 -0.180 0.000 1.390 27 I HN -0.038 nan 8.210 nan 0.000 0.475 28 K N 7.723 128.068 120.400 -0.093 0.000 2.250 28 K HA 0.260 4.581 4.320 0.000 0.000 0.280 28 K C -1.003 175.497 176.600 -0.166 0.000 1.098 28 K CA -0.305 55.926 56.287 -0.093 0.000 0.916 28 K CB 0.393 32.916 32.500 0.037 0.000 1.209 28 K HN 0.330 nan 8.250 nan 0.000 0.461 29 Y N 1.990 122.271 120.300 -0.031 0.000 2.282 29 Y HA 0.239 4.789 4.550 0.000 0.000 0.335 29 Y C 0.140 176.053 175.900 0.021 0.000 1.335 29 Y CA -0.225 57.879 58.100 0.008 0.000 1.529 29 Y CB 0.917 39.387 38.460 0.016 0.000 1.429 29 Y HN 0.554 nan 8.280 nan 0.000 0.563 30 E N 1.352 121.687 120.200 0.226 0.000 2.539 30 E HA 0.143 4.493 4.350 0.000 0.000 0.332 30 E C -1.829 174.863 176.600 0.154 0.000 0.910 30 E CA -0.495 56.002 56.400 0.161 0.000 0.785 30 E CB 0.883 30.636 29.700 0.087 0.000 1.406 30 E HN 0.496 nan 8.360 nan 0.000 0.391 31 L N 3.562 124.899 121.223 0.190 0.000 2.485 31 L HA 0.267 4.607 4.340 0.000 0.000 0.275 31 L C -0.465 176.468 176.870 0.104 0.000 1.207 31 L CA 0.949 55.889 54.840 0.166 0.000 0.855 31 L CB 0.798 43.005 42.059 0.247 0.000 1.114 31 L HN 0.699 nan 8.230 nan 0.000 0.485 32 D N 3.959 124.408 120.400 0.083 0.000 2.280 32 D HA 0.191 4.831 4.640 0.000 0.000 0.236 32 D C 0.863 177.196 176.300 0.055 0.000 1.082 32 D CA -0.508 53.523 54.000 0.051 0.000 0.834 32 D CB 1.147 41.973 40.800 0.044 0.000 1.100 32 D HN 0.399 nan 8.370 nan 0.000 0.486 33 K N 3.162 123.586 120.400 0.041 0.000 2.052 33 K HA -0.218 4.102 4.320 0.000 0.000 0.215 33 K C 1.337 177.968 176.600 0.051 0.000 1.053 33 K CA 1.574 57.893 56.287 0.054 0.000 0.934 33 K CB -0.315 32.207 32.500 0.036 0.000 0.717 33 K HN 0.485 nan 8.250 nan 0.000 0.450 34 E N 0.758 120.980 120.200 0.037 0.000 2.006 34 E HA -0.110 4.240 4.350 0.000 0.000 0.192 34 E C 2.166 178.787 176.600 0.034 0.000 0.993 34 E CA 1.787 58.206 56.400 0.033 0.000 0.808 34 E CB -0.542 29.173 29.700 0.024 0.000 0.764 34 E HN 0.412 nan 8.360 nan 0.000 0.449 35 S N -0.874 114.847 115.700 0.034 0.000 2.383 35 S HA -0.036 4.434 4.470 0.000 0.000 0.227 35 S C 1.771 176.394 174.600 0.039 0.000 1.026 35 S CA 1.299 59.519 58.200 0.034 0.000 0.981 35 S CB -0.442 62.778 63.200 0.034 0.000 0.818 35 S HN 0.465 nan 8.310 nan 0.000 0.472 36 G N 0.780 109.610 108.800 0.050 0.000 2.147 36 G HA2 0.011 3.971 3.960 0.000 0.000 0.244 36 G HA3 0.011 3.971 3.960 0.000 0.000 0.244 36 G C 0.080 175.012 174.900 0.053 0.000 1.005 36 G CA 0.174 45.308 45.100 0.056 0.000 0.713 36 G HN 1.368 nan 8.290 nan 0.000 0.515 37 A N -0.615 122.238 122.820 0.055 0.000 2.325 37 A HA 0.883 5.203 4.320 0.000 0.000 0.333 37 A C 0.358 177.988 177.584 0.077 0.000 1.155 37 A CA -0.575 51.495 52.037 0.055 0.000 0.814 37 A CB 1.237 20.267 19.000 0.049 0.000 1.206 37 A HN 0.749 nan 8.150 nan 0.000 0.482 41 D N 2.838 123.192 120.400 -0.076 0.000 2.216 41 D HA 0.189 4.830 4.640 0.000 0.000 0.208 41 D C 0.806 177.091 176.300 -0.025 0.000 0.960 41 D CA 1.165 55.148 54.000 -0.028 0.000 0.861 41 D CB 0.479 41.275 40.800 -0.006 0.000 0.985 41 D HN 0.614 nan 8.370 nan 0.000 0.493 42 R N -0.984 119.491 120.500 -0.042 0.000 2.833 42 R HA 0.268 4.608 4.340 0.000 0.000 0.259 42 R C -2.197 174.121 176.300 0.029 0.000 1.047 42 R CA -0.607 55.503 56.100 0.017 0.000 0.916 42 R CB 0.594 30.926 30.300 0.052 0.000 1.259 42 R HN -0.144 nan 8.270 nan 0.000 0.482 43 V N 4.759 124.717 119.914 0.073 0.000 2.472 43 V HA 0.356 4.476 4.120 0.000 0.000 0.290 43 V C 0.600 176.806 176.094 0.188 0.000 1.037 43 V CA -0.848 61.500 62.300 0.080 0.000 0.908 43 V CB 1.549 33.385 31.823 0.021 0.000 0.985 43 V HN 0.605 nan 8.190 nan 0.000 0.454 44 L N 5.070 126.400 121.223 0.178 0.000 2.660 44 L HA -0.021 4.319 4.340 0.000 0.000 0.272 44 L C 0.970 177.983 176.870 0.238 0.000 1.194 44 L CA 0.115 55.069 54.840 0.189 0.000 0.945 44 L CB -0.307 41.846 42.059 0.157 0.000 1.212 44 L HN 0.702 nan 8.230 nan 0.000 0.490 45 Y N 2.513 122.789 120.300 -0.039 0.000 2.333 45 Y HA -0.048 4.502 4.550 0.000 0.000 0.290 45 Y C 1.718 177.601 175.900 -0.028 0.000 1.144 45 Y CA 0.380 58.457 58.100 -0.039 0.000 1.228 45 Y CB -0.449 37.975 38.460 -0.060 0.000 0.985 45 Y HN 0.626 nan 8.280 nan 0.000 0.542 46 G N -1.323 107.559 108.800 0.138 0.000 2.531 46 G HA2 0.484 4.444 3.960 0.000 0.000 0.313 46 G HA3 0.484 4.444 3.960 0.000 0.000 0.313 46 G C -0.408 174.535 174.900 0.072 0.000 1.238 46 G CA -0.289 44.856 45.100 0.076 0.000 0.994 46 G HN 0.199 nan 8.290 nan 0.000 0.493 47 A N -0.105 122.753 122.820 0.062 0.000 3.135 47 A HA 0.496 4.816 4.320 0.000 0.000 0.253 47 A C 0.598 178.232 177.584 0.083 0.000 1.638 47 A CA -0.053 52.022 52.037 0.064 0.000 1.295 47 A CB -0.564 18.465 19.000 0.050 0.000 1.106 47 A HN 0.575 nan 8.150 nan 0.000 0.648 48 Q N 0.524 120.388 119.800 0.107 0.000 3.017 48 Q HA 0.600 4.940 4.340 0.000 0.000 0.299 48 Q C -0.977 175.132 176.000 0.181 0.000 1.046 48 Q CA -1.170 54.727 55.803 0.158 0.000 0.821 48 Q CB 1.675 30.529 28.738 0.193 0.000 1.481 48 Q HN 0.723 nan 8.270 nan 0.000 0.494 49 N N -0.697 118.137 118.700 0.225 0.000 2.846 49 N HA 0.088 4.828 4.740 0.000 0.000 0.248 49 N C -1.697 173.786 175.510 -0.045 0.000 1.097 49 N CA -0.534 52.623 53.050 0.178 0.000 1.013 49 N CB 0.236 38.819 38.487 0.160 0.000 1.686 49 N HN 0.423 nan 8.380 nan 0.000 0.520 50 Y N 1.074 121.271 120.300 -0.171 0.000 2.895 50 Y HA 0.051 4.601 4.550 0.000 0.000 0.334 50 Y C -1.061 174.592 175.900 -0.412 0.000 1.261 50 Y CA -0.143 57.614 58.100 -0.572 0.000 1.560 50 Y CB 0.187 38.506 38.460 -0.235 0.000 1.253 50 Y HN 0.490 nan 8.280 nan 0.000 0.582 51 P HA 0.082 nan 4.420 nan 0.000 0.237 51 P C -0.497 176.769 177.300 -0.057 0.000 1.178 51 P CA 1.205 64.194 63.100 -0.184 0.000 0.766 51 P CB 0.565 32.137 31.700 -0.213 0.000 0.876 52 A N -1.569 121.245 122.820 -0.011 0.000 2.567 52 A HA 0.341 4.661 4.320 0.000 0.000 0.291 52 A C -1.194 176.442 177.584 0.086 0.000 1.048 52 A CA -0.799 51.248 52.037 0.018 0.000 0.661 52 A CB 0.218 19.250 19.000 0.053 0.000 1.288 52 A HN -0.231 nan 8.150 nan 0.000 0.424 53 N N 0.552 119.300 118.700 0.080 0.000 2.412 53 N HA 0.156 4.896 4.740 0.000 0.000 0.258 53 N C -1.063 174.552 175.510 0.176 0.000 1.236 53 N CA 1.068 54.193 53.050 0.126 0.000 0.882 53 N CB 0.341 38.959 38.487 0.218 0.000 1.066 53 N HN 0.626 nan 8.380 nan 0.000 0.465 54 Y N 0.325 120.632 120.300 0.011 0.000 2.376 54 Y HA 0.567 5.117 4.550 0.000 0.000 0.340 54 Y C 0.332 176.251 175.900 0.032 0.000 0.965 54 Y CA -0.515 57.614 58.100 0.048 0.000 1.078 54 Y CB 1.189 39.666 38.460 0.028 0.000 1.193 54 Y HN 0.562 nan 8.280 nan 0.000 0.452 55 G N 3.748 112.641 108.800 0.153 0.000 2.896 55 G HA2 0.544 4.504 3.960 0.000 0.000 0.247 55 G HA3 0.544 4.504 3.960 0.000 0.000 0.247 55 G C -1.793 173.200 174.900 0.156 0.000 1.187 55 G CA -0.469 44.732 45.100 0.168 0.000 0.837 55 G HN 0.801 nan 8.290 nan 0.000 0.559 56 F N -1.508 118.456 119.950 0.023 0.000 2.713 56 F HA 0.743 5.270 4.527 0.000 0.000 0.311 56 F C -1.265 174.530 175.800 -0.007 0.000 1.141 56 F CA -1.514 56.489 58.000 0.006 0.000 0.939 56 F CB 1.296 40.339 39.000 0.071 0.000 1.325 56 F HN 0.413 nan 8.300 nan 0.000 0.453 57 V N 2.844 122.890 119.914 0.221 0.000 2.406 57 V HA 0.424 4.544 4.120 0.000 0.000 0.272 57 V C -2.159 174.102 176.094 0.278 0.000 1.043 57 V CA -1.832 60.531 62.300 0.104 0.000 0.915 57 V CB 0.970 32.840 31.823 0.079 0.000 0.988 57 V HN 0.620 nan 8.190 nan 0.000 0.466 58 P HA 0.080 nan 4.420 nan 0.000 0.269 58 P C 0.226 177.569 177.300 0.071 0.000 1.217 58 P CA 0.035 63.253 63.100 0.196 0.000 0.783 58 P CB 0.060 31.782 31.700 0.036 0.000 0.898 59 N N -2.233 116.398 118.700 -0.114 0.000 2.707 59 N HA -0.195 4.545 4.740 0.000 0.000 0.253 59 N C -0.437 174.442 175.510 -1.051 0.000 0.998 59 N CA 0.757 53.263 53.050 -0.906 0.000 0.751 59 N CB -1.111 36.947 38.487 -0.714 0.000 0.920 59 N HN 0.448 nan 8.380 nan 0.000 0.539 60 T N -0.110 114.263 114.554 -0.303 0.000 2.909 60 T HA 0.639 4.989 4.350 0.000 0.000 0.299 60 T C -1.749 173.058 174.700 0.178 0.000 1.073 60 T CA -0.795 61.267 62.100 -0.064 0.000 0.999 60 T CB 1.483 70.306 68.868 -0.075 0.000 1.098 60 T HN 0.159 nan 8.240 nan 0.000 0.477 61 L N 4.038 125.371 121.223 0.182 0.000 2.376 61 L HA 0.893 5.233 4.340 0.000 0.000 0.275 61 L C 0.008 176.914 176.870 0.060 0.000 0.987 61 L CA 0.072 54.990 54.840 0.130 0.000 0.828 61 L CB 1.368 43.501 42.059 0.124 0.000 1.249 61 L HN 0.853 nan 8.230 nan 0.000 0.409 62 G N 1.477 110.300 108.800 0.038 0.000 2.735 62 G HA2 0.457 4.417 3.960 0.000 0.000 0.301 62 G HA3 0.457 4.417 3.960 0.000 0.000 0.301 62 G C -0.656 174.251 174.900 0.012 0.000 1.279 62 G CA -0.262 44.849 45.100 0.020 0.000 1.019 62 G HN 0.744 nan 8.290 nan 0.000 0.497 63 S N 0.249 115.952 115.700 0.005 0.000 3.944 63 S HA 0.248 4.718 4.470 0.000 0.000 0.215 63 S C 0.022 174.621 174.600 -0.002 0.000 1.220 63 S CA 0.364 58.564 58.200 0.000 0.000 0.950 63 S CB -0.237 62.962 63.200 -0.002 0.000 1.615 63 S HN 0.782 nan 8.310 nan 0.000 0.466 64 D N -0.531 119.868 120.400 -0.002 0.000 2.901 64 D HA 0.009 4.650 4.640 0.000 0.000 0.392 64 D C 0.961 177.257 176.300 -0.007 0.000 1.336 64 D CA 0.135 54.132 54.000 -0.005 0.000 0.983 64 D CB -1.041 39.761 40.800 0.004 0.000 1.715 64 D HN 0.821 nan 8.370 nan 0.000 0.357 65 G N 0.702 109.498 108.800 -0.006 0.000 2.196 65 G HA2 -0.271 3.689 3.960 0.000 0.000 0.268 65 G HA3 -0.271 3.689 3.960 0.000 0.000 0.268 65 G C -0.211 174.679 174.900 -0.015 0.000 0.975 65 G CA 1.185 46.278 45.100 -0.011 0.000 0.648 65 G HN 0.540 nan 8.290 nan 0.000 0.538 66 D N 0.283 120.675 120.400 -0.014 0.000 2.419 66 D HA 0.505 5.145 4.640 0.000 0.000 0.234 66 D C -2.695 173.598 176.300 -0.012 0.000 1.014 66 D CA -1.579 52.397 54.000 -0.039 0.000 0.919 66 D CB 1.642 42.410 40.800 -0.052 0.000 1.366 66 D HN -0.034 nan 8.370 nan 0.000 0.490 67 P HA -0.045 nan 4.420 nan 0.000 0.269 67 P C -0.072 177.278 177.300 0.084 0.000 1.215 67 P CA -0.393 62.739 63.100 0.053 0.000 0.780 67 P CB 0.552 32.312 31.700 0.100 0.000 0.898 68 V N 3.605 123.568 119.914 0.083 0.000 2.475 68 V HA -0.045 4.075 4.120 0.000 0.000 0.292 68 V C 0.140 176.284 176.094 0.084 0.000 1.003 68 V CA 0.358 62.693 62.300 0.059 0.000 1.120 68 V CB -0.822 31.012 31.823 0.019 0.000 0.937 68 V HN 0.445 nan 8.190 nan 0.000 0.476 69 D N 5.366 125.804 120.400 0.063 0.000 2.362 69 D HA 0.517 5.157 4.640 0.000 0.000 0.238 69 D C 0.053 176.255 176.300 -0.163 0.000 1.212 69 D CA 0.978 54.974 54.000 -0.006 0.000 0.902 69 D CB 1.546 42.355 40.800 0.016 0.000 1.180 69 D HN 0.994 nan 8.370 nan 0.000 0.445 70 A N 0.925 123.538 122.820 -0.345 0.000 2.604 70 A HA 0.598 4.918 4.320 0.000 0.000 0.295 70 A C -1.319 176.068 177.584 -0.328 0.000 1.067 70 A CA -0.692 51.181 52.037 -0.273 0.000 0.683 70 A CB 1.200 20.114 19.000 -0.142 0.000 1.281 70 A HN 0.427 nan 8.150 nan 0.000 0.407 71 L N 0.896 122.016 121.223 -0.172 0.000 2.346 71 L HA 0.677 5.017 4.340 0.000 0.000 0.274 71 L C -0.822 176.035 176.870 -0.022 0.000 1.007 71 L CA -1.041 53.764 54.840 -0.059 0.000 0.818 71 L CB 2.123 44.196 42.059 0.024 0.000 1.284 71 L HN 0.432 nan 8.230 nan 0.000 0.424 72 V N 3.789 123.718 119.914 0.025 0.000 2.320 72 V HA 0.190 4.310 4.120 0.000 0.000 0.257 72 V C -0.077 176.071 176.094 0.090 0.000 0.996 72 V CA -0.596 61.725 62.300 0.036 0.000 0.928 72 V CB 0.791 32.627 31.823 0.022 0.000 1.169 72 V HN 0.453 nan 8.190 nan 0.000 0.475 73 L N 3.531 124.784 121.223 0.051 0.000 2.601 73 L HA 0.340 4.681 4.340 0.000 0.000 0.277 73 L C 0.729 177.659 176.870 0.099 0.000 1.219 73 L CA 1.374 56.241 54.840 0.044 0.000 0.915 73 L CB -0.138 41.911 42.059 -0.017 0.000 1.160 73 L HN 0.863 nan 8.230 nan 0.000 0.494 74 S N 0.143 115.905 115.700 0.105 0.000 2.611 74 S HA 0.447 4.917 4.470 0.000 0.000 0.268 74 S C -0.059 174.584 174.600 0.072 0.000 1.156 74 S CA -0.803 57.488 58.200 0.150 0.000 0.817 74 S CB 1.060 64.368 63.200 0.181 0.000 1.122 74 S HN 0.455 nan 8.310 nan 0.000 0.466 75 D N 0.279 120.718 120.400 0.065 0.000 2.348 75 D HA 0.205 4.846 4.640 0.000 0.000 0.211 75 D C 0.929 177.174 176.300 -0.091 0.000 0.998 75 D CA 1.033 55.045 54.000 0.021 0.000 0.873 75 D CB 0.360 41.186 40.800 0.043 0.000 0.925 75 D HN 0.649 nan 8.370 nan 0.000 0.524 76 V N -2.570 117.219 119.914 -0.208 0.000 3.096 76 V HA 0.876 4.996 4.120 0.000 0.000 0.319 76 V C -0.553 175.214 176.094 -0.545 0.000 1.103 76 V CA -1.461 60.630 62.300 -0.347 0.000 1.016 76 V CB 1.804 33.380 31.823 -0.411 0.000 1.090 76 V HN -0.103 nan 8.190 nan 0.000 0.449 77 A N 1.739 124.263 122.820 -0.493 0.000 2.287 77 A HA 0.814 5.135 4.320 0.000 0.000 0.317 77 A C -0.788 176.513 177.584 -0.471 0.000 1.220 77 A CA -0.457 51.323 52.037 -0.427 0.000 0.835 77 A CB 0.102 18.974 19.000 -0.213 0.000 1.180 77 A HN 0.729 nan 8.150 nan 0.000 0.500 78 F N 1.306 121.228 119.950 -0.047 0.000 2.410 78 F HA 0.246 4.773 4.527 0.000 0.000 0.348 78 F C 1.243 177.011 175.800 -0.054 0.000 1.106 78 F CA 0.017 57.989 58.000 -0.048 0.000 1.163 78 F CB 1.045 40.014 39.000 -0.052 0.000 1.129 78 F HN 0.638 nan 8.300 nan 0.000 0.516 79 Q N 2.758 122.614 119.800 0.094 0.000 2.264 79 Q HA 0.137 4.478 4.340 0.000 0.000 0.296 79 Q C -0.022 175.970 176.000 -0.013 0.000 1.103 79 Q CA -0.532 55.277 55.803 0.011 0.000 0.967 79 Q CB 0.535 29.271 28.738 -0.004 0.000 1.090 79 Q HN 0.824 nan 8.270 nan 0.000 0.379 80 A N 3.646 126.419 122.820 -0.079 0.000 2.580 80 A HA 0.282 4.602 4.320 0.000 0.000 0.244 80 A C 1.237 178.746 177.584 -0.126 0.000 1.045 80 A CA 0.930 52.891 52.037 -0.127 0.000 0.761 80 A CB -0.442 18.359 19.000 -0.332 0.000 0.962 80 A HN 1.196 nan 8.150 nan 0.000 0.512 81 G N 1.479 110.239 108.800 -0.068 0.000 2.307 81 G HA2 -0.140 3.820 3.960 0.000 0.000 0.210 81 G HA3 -0.140 3.820 3.960 0.000 0.000 0.210 81 G C 0.699 175.570 174.900 -0.047 0.000 1.005 81 G CA 0.579 45.648 45.100 -0.052 0.000 0.634 81 G HN 2.058 nan 8.290 nan 0.000 0.496 82 S N -0.240 115.436 115.700 -0.041 0.000 2.608 82 S HA 0.694 5.164 4.470 0.000 0.000 0.261 82 S C 0.172 174.713 174.600 -0.098 0.000 1.314 82 S CA 0.124 58.295 58.200 -0.048 0.000 0.992 82 S CB 2.204 65.402 63.200 -0.003 0.000 0.935 82 S HN 1.137 nan 8.310 nan 0.000 0.564 83 V N 0.539 120.377 119.914 -0.127 0.000 2.769 83 V HA 0.834 4.954 4.120 0.000 0.000 0.312 83 V C -0.358 175.596 176.094 -0.233 0.000 1.061 83 V CA -0.693 61.500 62.300 -0.178 0.000 0.931 83 V CB 1.623 33.355 31.823 -0.152 0.000 1.010 83 V HN 0.861 nan 8.190 nan 0.000 0.433 84 V N 3.587 123.333 119.914 -0.279 0.000 3.012 84 V HA 0.544 4.664 4.120 0.000 0.000 0.307 84 V C -0.925 175.013 176.094 -0.259 0.000 1.166 84 V CA -0.781 61.315 62.300 -0.340 0.000 0.974 84 V CB 2.442 33.904 31.823 -0.601 0.000 1.040 84 V HN 0.906 nan 8.190 nan 0.000 0.428 85 K N 4.195 124.463 120.400 -0.220 0.000 2.262 85 K HA 0.775 5.095 4.320 0.000 0.000 0.282 85 K C -0.137 176.374 176.600 -0.148 0.000 1.066 85 K CA 0.105 56.295 56.287 -0.162 0.000 0.901 85 K CB 1.620 34.043 32.500 -0.128 0.000 1.089 85 K HN 0.887 nan 8.250 nan 0.000 0.476 86 A N 3.519 126.264 122.820 -0.125 0.000 2.468 86 A HA 0.742 5.063 4.320 0.000 0.000 0.270 86 A C -0.954 176.587 177.584 -0.072 0.000 1.217 86 A CA -0.896 51.082 52.037 -0.099 0.000 0.908 86 A CB 1.031 19.972 19.000 -0.099 0.000 1.423 86 A HN 0.849 nan 8.150 nan 0.000 0.459 87 R N -0.169 120.296 120.500 -0.059 0.000 2.604 87 R HA 0.627 4.967 4.340 0.000 0.000 0.281 87 R C -1.814 174.461 176.300 -0.041 0.000 1.020 87 R CA -0.661 55.411 56.100 -0.046 0.000 0.899 87 R CB 0.866 31.140 30.300 -0.044 0.000 1.205 87 R HN 0.475 nan 8.270 nan 0.000 0.450 88 L N 3.235 124.438 121.223 -0.033 0.000 2.410 88 L HA 0.116 4.456 4.340 0.000 0.000 0.273 88 L C 0.784 177.638 176.870 -0.026 0.000 1.144 88 L CA -0.257 54.566 54.840 -0.028 0.000 0.863 88 L CB 1.545 43.592 42.059 -0.021 0.000 1.140 88 L HN 0.649 nan 8.230 nan 0.000 0.463 89 V N 2.786 122.684 119.914 -0.027 0.000 3.556 89 V HA 0.520 4.641 4.120 0.000 0.000 0.287 89 V C 0.671 176.755 176.094 -0.016 0.000 1.422 89 V CA 0.999 63.282 62.300 -0.029 0.000 1.038 89 V CB 0.570 32.365 31.823 -0.047 0.000 0.850 89 V HN 0.995 nan 8.190 nan 0.000 0.437 90 G N -0.607 108.191 108.800 -0.002 0.000 2.367 90 G HA2 0.431 4.391 3.960 0.000 0.000 0.272 90 G HA3 0.431 4.391 3.960 0.000 0.000 0.272 90 G C -1.532 173.391 174.900 0.039 0.000 1.271 90 G CA 0.331 45.446 45.100 0.025 0.000 0.893 90 G HN 0.942 nan 8.290 nan 0.000 0.485 91 V N -0.737 119.229 119.914 0.087 0.000 3.036 91 V HA 0.599 4.719 4.120 0.000 0.000 0.280 91 V C -1.937 174.196 176.094 0.065 0.000 1.497 91 V CA -0.604 61.728 62.300 0.054 0.000 0.982 91 V CB 1.774 33.595 31.823 -0.002 0.000 1.171 91 V HN 1.645 nan 8.190 nan 0.000 0.444 92 L N 6.596 127.789 121.223 -0.051 0.000 2.272 92 L HA 0.577 4.917 4.340 0.000 0.000 0.284 92 L C 0.189 176.877 176.870 -0.303 0.000 1.045 92 L CA 0.445 55.085 54.840 -0.333 0.000 0.842 92 L CB 0.670 42.417 42.059 -0.519 0.000 1.224 92 L HN 0.843 nan 8.230 nan 0.000 0.430 96 D N 0.246 120.388 120.400 -0.429 0.000 2.758 96 D HA 0.125 4.765 4.640 0.000 0.000 0.279 96 D C 1.010 176.265 176.300 -1.742 0.000 1.111 96 D CA -0.153 53.166 54.000 -1.136 0.000 1.109 96 D CB 0.328 40.745 40.800 -0.640 0.000 1.428 96 D HN 0.635 nan 8.370 nan 0.000 0.586 97 E N -0.083 118.778 120.200 -2.232 0.000 2.197 97 E HA -0.316 4.035 4.350 0.000 0.000 0.205 97 E C 1.180 177.585 176.600 -0.326 0.000 1.029 97 E CA 1.999 57.727 56.400 -1.120 0.000 0.828 97 E CB -0.339 28.960 29.700 -0.668 0.000 0.737 97 E HN 0.244 nan 8.360 nan 0.000 0.464 98 S N -0.084 115.418 115.700 -0.331 0.000 2.377 98 S HA 0.275 4.745 4.470 0.000 0.000 0.223 98 S C 0.701 175.249 174.600 -0.087 0.000 1.030 98 S CA 0.744 58.858 58.200 -0.144 0.000 0.970 98 S CB 0.394 63.519 63.200 -0.125 0.000 0.830 98 S HN 0.733 nan 8.310 nan 0.000 0.473 102 E N 1.795 121.971 120.200 -0.041 0.000 2.408 102 E HA 0.374 4.724 4.350 0.000 0.000 0.259 102 E C -0.099 176.447 176.600 -0.089 0.000 1.110 102 E CA -0.167 56.188 56.400 -0.075 0.000 0.929 102 E CB 0.809 30.475 29.700 -0.057 0.000 0.971 102 E HN 0.058 nan 8.360 nan 0.000 0.438 103 K N 2.280 122.592 120.400 -0.147 0.000 2.572 103 K HA 0.289 4.609 4.320 0.000 0.000 0.244 103 K C -0.618 175.900 176.600 -0.136 0.000 0.965 103 K CA -0.341 55.838 56.287 -0.180 0.000 0.943 103 K CB 0.911 33.213 32.500 -0.329 0.000 1.154 103 K HN 0.458 nan 8.250 nan 0.000 0.447 104 L N 3.221 124.382 121.223 -0.103 0.000 2.514 104 L HA 0.106 4.447 4.340 0.000 0.000 0.280 104 L C 0.388 177.223 176.870 -0.059 0.000 1.223 104 L CA 0.128 54.929 54.840 -0.065 0.000 0.864 104 L CB 0.146 42.169 42.059 -0.059 0.000 1.118 104 L HN 0.285 nan 8.230 nan 0.000 0.494 105 I N 2.328 122.887 120.570 -0.019 0.000 2.404 105 I HA 0.687 4.857 4.170 0.000 0.000 0.293 105 I C 0.234 176.337 176.117 -0.024 0.000 0.992 105 I CA -0.211 61.087 61.300 -0.004 0.000 1.149 105 I CB 1.184 39.208 38.000 0.040 0.000 1.315 105 I HN 0.710 nan 8.210 nan 0.000 0.446 106 A N 6.607 129.409 122.820 -0.030 0.000 2.599 106 A HA 0.873 5.193 4.320 0.000 0.000 0.290 106 A C -1.864 175.702 177.584 -0.031 0.000 1.101 106 A CA -0.500 51.514 52.037 -0.038 0.000 0.674 106 A CB 1.896 20.867 19.000 -0.049 0.000 1.277 106 A HN 0.425 nan 8.150 nan 0.000 0.419 107 L N -0.094 121.108 121.223 -0.035 0.000 2.333 107 L HA 0.633 4.973 4.340 0.000 0.000 0.263 107 L C -2.603 174.246 176.870 -0.035 0.000 1.014 107 L CA -1.894 52.937 54.840 -0.016 0.000 0.820 107 L CB 1.136 43.183 42.059 -0.020 0.000 1.352 107 L HN 0.396 nan 8.230 nan 0.000 0.421 108 P HA 0.214 nan 4.420 nan 0.000 0.274 108 P C -0.144 177.122 177.300 -0.058 0.000 1.237 108 P CA -0.532 62.523 63.100 -0.074 0.000 0.793 108 P CB 0.552 32.216 31.700 -0.061 0.000 0.977 109 I N 2.494 123.019 120.570 -0.075 0.000 2.752 109 I HA -0.121 4.050 4.170 0.000 0.000 0.289 109 I C 1.598 177.690 176.117 -0.043 0.000 1.197 109 I CA 0.947 62.212 61.300 -0.059 0.000 1.432 109 I CB -0.328 37.633 38.000 -0.065 0.000 1.359 109 I HN 0.385 nan 8.210 nan 0.000 0.571 110 D N 5.182 125.560 120.400 -0.037 0.000 2.172 110 D HA -0.266 4.374 4.640 0.000 0.000 0.196 110 D C 1.917 178.203 176.300 -0.024 0.000 0.999 110 D CA 1.505 55.487 54.000 -0.030 0.000 0.856 110 D CB 0.008 40.792 40.800 -0.026 0.000 0.934 110 D HN 0.621 nan 8.370 nan 0.000 0.453 111 K N 0.794 121.178 120.400 -0.027 0.000 2.113 111 K HA -0.172 4.148 4.320 0.000 0.000 0.208 111 K C 2.196 178.784 176.600 -0.021 0.000 1.047 111 K CA 1.058 57.330 56.287 -0.024 0.000 0.928 111 K CB -0.132 32.351 32.500 -0.029 0.000 0.716 111 K HN 0.152 nan 8.250 nan 0.000 0.446 112 I N -0.047 120.508 120.570 -0.025 0.000 2.277 112 I HA -0.113 4.057 4.170 0.000 0.000 0.243 112 I C 0.278 176.403 176.117 0.013 0.000 1.094 112 I CA 0.916 62.208 61.300 -0.013 0.000 1.393 112 I CB 0.075 38.052 38.000 -0.038 0.000 1.078 112 I HN 0.255 nan 8.210 nan 0.000 0.417 113 D N 0.301 120.706 120.400 0.007 0.000 2.318 113 D HA 0.128 4.768 4.640 0.000 0.000 0.233 113 D C -2.114 174.170 176.300 -0.026 0.000 1.348 113 D CA -1.399 52.605 54.000 0.007 0.000 0.983 113 D CB 1.262 42.094 40.800 0.053 0.000 1.416 113 D HN -0.092 nan 8.370 nan 0.000 0.558 114 P HA -0.028 nan 4.420 nan 0.000 0.242 114 P C 0.992 178.253 177.300 -0.064 0.000 1.197 114 P CA 0.230 63.307 63.100 -0.038 0.000 0.765 114 P CB 0.313 32.003 31.700 -0.017 0.000 0.936 115 T N 0.106 114.583 114.554 -0.129 0.000 2.620 115 T HA -0.177 4.173 4.350 0.000 0.000 0.267 115 T C 1.023 175.558 174.700 -0.275 0.000 1.044 115 T CA 1.584 63.531 62.100 -0.255 0.000 1.161 115 T CB -0.758 67.824 68.868 -0.476 0.000 0.862 115 T HN 0.407 nan 8.240 nan 0.000 0.438 116 H N 0.585 119.594 119.070 -0.103 0.000 2.507 116 H HA 0.417 4.973 4.556 0.000 0.000 0.281 116 H C 1.791 176.723 175.328 -0.659 0.000 1.160 116 H CA 0.167 55.904 56.048 -0.517 0.000 0.981 116 H CB -0.152 29.364 29.762 -0.410 0.000 1.665 116 H HN 0.423 nan 8.280 nan 0.000 0.554 117 S N 0.731 116.282 115.700 -0.247 0.000 2.359 117 S HA -0.285 4.185 4.470 0.000 0.000 0.224 117 S C 2.096 176.583 174.600 -0.187 0.000 1.035 117 S CA 1.536 59.648 58.200 -0.145 0.000 1.018 117 S CB -1.004 62.185 63.200 -0.018 0.000 0.876 117 S HN 0.643 nan 8.310 nan 0.000 0.448 118 Y N 2.244 122.572 120.300 0.046 0.000 2.283 118 Y HA 0.057 4.608 4.550 0.000 0.000 0.285 118 Y C 0.995 176.910 175.900 0.026 0.000 1.176 118 Y CA 0.143 58.264 58.100 0.034 0.000 1.229 118 Y CB -1.483 36.999 38.460 0.037 0.000 0.975 118 Y HN 0.108 nan 8.280 nan 0.000 0.537 119 V N 4.004 123.675 119.914 -0.405 0.000 2.324 119 V HA -0.019 4.101 4.120 0.000 0.000 0.244 119 V C 0.867 176.905 176.094 -0.093 0.000 1.144 119 V CA -0.014 62.191 62.300 -0.159 0.000 1.158 119 V CB 0.055 31.727 31.823 -0.252 0.000 1.254 119 V HN 0.339 nan 8.190 nan 0.000 0.492 120 K N 1.659 122.046 120.400 -0.022 0.000 2.365 120 K HA 0.193 4.514 4.320 0.000 0.000 0.197 120 K C 0.478 177.067 176.600 -0.019 0.000 1.042 120 K CA 0.414 56.691 56.287 -0.018 0.000 0.987 120 K CB 0.250 32.754 32.500 0.006 0.000 0.779 120 K HN 0.646 nan 8.250 nan 0.000 0.484 121 D N -1.199 119.191 120.400 -0.017 0.000 2.648 121 D HA 0.060 4.700 4.640 0.000 0.000 0.244 121 D C 0.710 176.994 176.300 -0.026 0.000 1.244 121 D CA -0.582 53.407 54.000 -0.017 0.000 0.772 121 D CB 1.373 42.170 40.800 -0.005 0.000 1.379 121 D HN -0.231 nan 8.370 nan 0.000 0.428 122 I N 2.045 122.596 120.570 -0.031 0.000 2.210 122 I HA -0.351 3.819 4.170 0.000 0.000 0.249 122 I C 1.939 178.014 176.117 -0.070 0.000 1.047 122 I CA 2.346 63.611 61.300 -0.058 0.000 1.323 122 I CB -0.221 37.764 38.000 -0.025 0.000 1.017 122 I HN 0.558 nan 8.210 nan 0.000 0.427 123 D N -0.862 119.519 120.400 -0.033 0.000 2.309 123 D HA -0.207 4.433 4.640 0.000 0.000 0.212 123 D C 1.052 177.343 176.300 -0.015 0.000 0.968 123 D CA 1.269 55.255 54.000 -0.024 0.000 0.882 123 D CB -0.765 40.034 40.800 -0.002 0.000 0.918 123 D HN 0.426 nan 8.370 nan 0.000 0.503 124 D N 0.429 120.826 120.400 -0.006 0.000 2.324 124 D HA 0.119 4.759 4.640 0.000 0.000 0.235 124 D C 0.375 176.689 176.300 0.024 0.000 1.095 124 D CA 0.057 54.079 54.000 0.037 0.000 0.871 124 D CB 0.349 41.190 40.800 0.068 0.000 0.906 124 D HN 0.352 nan 8.370 nan 0.000 0.522 125 L N 0.959 122.157 121.223 -0.042 0.000 2.309 125 L HA 0.175 4.515 4.340 0.000 0.000 0.282 125 L C 0.870 177.707 176.870 -0.055 0.000 1.036 125 L CA -0.803 53.992 54.840 -0.075 0.000 0.806 125 L CB 1.681 43.643 42.059 -0.163 0.000 1.220 125 L HN -0.113 nan 8.230 nan 0.000 0.429 126 S N 2.279 117.962 115.700 -0.027 0.000 2.563 126 S HA -0.032 4.438 4.470 0.000 0.000 0.284 126 S C 1.049 175.646 174.600 -0.005 0.000 1.331 126 S CA -0.131 58.071 58.200 0.003 0.000 1.047 126 S CB 0.887 64.108 63.200 0.034 0.000 0.859 126 S HN 0.807 nan 8.310 nan 0.000 0.514 127 K N 1.747 122.159 120.400 0.020 0.000 2.001 127 K HA -0.301 4.019 4.320 0.000 0.000 0.214 127 K C 1.965 178.599 176.600 0.058 0.000 1.050 127 K CA 2.213 58.515 56.287 0.026 0.000 0.934 127 K CB -0.761 31.769 32.500 0.050 0.000 0.718 127 K HN 0.904 nan 8.250 nan 0.000 0.443 128 H N 0.341 119.406 119.070 -0.008 0.000 2.325 128 H HA -0.155 4.401 4.556 0.000 0.000 0.293 128 H C 1.829 177.159 175.328 0.003 0.000 1.106 128 H CA 2.706 58.755 56.048 0.003 0.000 1.247 128 H CB -0.687 29.075 29.762 0.000 0.000 1.359 128 H HN 0.337 nan 8.280 nan 0.000 0.488 129 T N 0.744 115.314 114.554 0.027 0.000 2.570 129 T HA -0.212 4.138 4.350 0.000 0.000 0.266 129 T C 2.296 176.945 174.700 -0.084 0.000 1.071 129 T CA 1.944 64.015 62.100 -0.047 0.000 1.172 129 T CB -0.537 68.293 68.868 -0.064 0.000 0.864 129 T HN 0.263 nan 8.240 nan 0.000 0.421 130 L N 0.871 122.009 121.223 -0.142 0.000 2.079 130 L HA -0.146 4.194 4.340 0.000 0.000 0.210 130 L C 2.510 179.426 176.870 0.077 0.000 1.081 130 L CA 1.210 55.915 54.840 -0.225 0.000 0.752 130 L CB -0.754 41.057 42.059 -0.414 0.000 0.896 130 L HN 0.261 nan 8.230 nan 0.000 0.433 131 D N 0.299 120.723 120.400 0.040 0.000 2.084 131 D HA -0.195 4.446 4.640 0.000 0.000 0.196 131 D C 2.088 178.441 176.300 0.090 0.000 0.985 131 D CA 1.156 55.205 54.000 0.082 0.000 0.826 131 D CB -0.137 40.667 40.800 0.007 0.000 0.978 131 D HN 0.232 nan 8.370 nan 0.000 0.456 132 K N 0.624 120.985 120.400 -0.065 0.000 2.074 132 K HA -0.148 4.172 4.320 0.000 0.000 0.209 132 K C 2.331 179.050 176.600 0.197 0.000 1.048 132 K CA 0.945 57.216 56.287 -0.027 0.000 0.926 132 K CB -0.158 32.245 32.500 -0.161 0.000 0.713 132 K HN 0.102 nan 8.250 nan 0.000 0.444 133 I N 0.765 121.472 120.570 0.227 0.000 2.163 133 I HA -0.287 3.883 4.170 0.000 0.000 0.240 133 I C 2.611 179.069 176.117 0.569 0.000 1.081 133 I CA 1.257 62.801 61.300 0.406 0.000 1.353 133 I CB -0.335 37.908 38.000 0.406 0.000 1.054 133 I HN 0.202 nan 8.210 nan 0.000 0.407 134 K N 0.478 121.172 120.400 0.491 0.000 1.991 134 K HA -0.305 4.015 4.320 0.000 0.000 0.212 134 K C 2.505 179.300 176.600 0.325 0.000 1.049 134 K CA 1.911 58.410 56.287 0.352 0.000 0.932 134 K CB -0.419 32.263 32.500 0.304 0.000 0.717 134 K HN 0.372 nan 8.250 nan 0.000 0.441 135 H N 0.135 119.326 119.070 0.201 0.000 2.321 135 H HA -0.233 4.323 4.556 0.000 0.000 0.295 135 H C 2.037 177.444 175.328 0.132 0.000 1.102 135 H CA 2.278 58.409 56.048 0.140 0.000 1.266 135 H CB -0.582 29.243 29.762 0.105 0.000 1.363 135 H HN 0.318 nan 8.280 nan 0.000 0.492 136 F N 0.913 120.999 119.950 0.227 0.000 2.027 136 F HA -0.290 4.237 4.527 0.000 0.000 0.297 136 F C 2.374 178.059 175.800 -0.192 0.000 1.129 136 F CA 2.256 60.252 58.000 -0.007 0.000 1.195 136 F CB -1.223 37.697 39.000 -0.134 0.000 0.960 136 F HN 0.091 nan 8.300 nan 0.000 0.485 137 F N 0.812 120.679 119.950 -0.139 0.000 2.202 137 F HA -0.189 4.338 4.527 0.000 0.000 0.301 137 F C 2.300 178.078 175.800 -0.035 0.000 1.082 137 F CA 1.651 59.480 58.000 -0.285 0.000 1.313 137 F CB -0.794 38.163 39.000 -0.071 0.000 1.024 137 F HN 0.287 nan 8.300 nan 0.000 0.495 138 E N -0.468 119.784 120.200 0.086 0.000 2.368 138 E HA 0.059 4.409 4.350 0.000 0.000 0.188 138 E C 0.740 177.283 176.600 -0.095 0.000 1.061 138 E CA 0.853 57.274 56.400 0.035 0.000 0.933 138 E CB -0.391 29.326 29.700 0.029 0.000 1.091 138 E HN 0.419 nan 8.360 nan 0.000 0.458 139 T N -3.598 110.854 114.554 -0.170 0.000 3.207 139 T HA -0.052 4.298 4.350 0.000 0.000 0.277 139 T C 1.183 175.745 174.700 -0.230 0.000 0.865 139 T CA -0.119 61.840 62.100 -0.236 0.000 0.857 139 T CB -1.230 67.391 68.868 -0.412 0.000 1.240 139 T HN 0.411 nan 8.240 nan 0.000 0.618 140 Y N 2.070 122.006 120.300 -0.608 0.000 2.680 140 Y HA 0.464 5.014 4.550 0.000 0.000 0.303 140 Y C 1.159 176.803 175.900 -0.427 0.000 1.166 140 Y CA -0.110 57.580 58.100 -0.685 0.000 1.344 140 Y CB -0.100 37.565 38.460 -1.325 0.000 1.002 140 Y HN 0.071 nan 8.280 nan 0.000 0.537 141 K N 0.137 120.195 120.400 -0.571 0.000 2.644 141 K HA 0.062 4.382 4.320 0.000 0.000 0.198 141 K C 0.035 176.442 176.600 -0.322 0.000 1.113 141 K CA -0.018 55.919 56.287 -0.583 0.000 1.073 141 K CB 0.431 32.479 32.500 -0.753 0.000 0.811 141 K HN 0.232 nan 8.250 nan 0.000 0.508 142 D N 1.178 121.448 120.400 -0.217 0.000 2.092 142 D HA -0.145 4.495 4.640 0.000 0.000 0.193 142 D C 1.468 177.703 176.300 -0.109 0.000 0.994 142 D CA 1.345 55.271 54.000 -0.123 0.000 0.828 142 D CB 0.243 40.992 40.800 -0.084 0.000 0.963 142 D HN 0.066 nan 8.370 nan 0.000 0.450 143 L N 0.944 122.105 121.223 -0.104 0.000 2.549 143 L HA -0.019 4.322 4.340 0.000 0.000 0.229 143 L C 0.787 177.594 176.870 -0.105 0.000 1.158 143 L CA 0.821 55.639 54.840 -0.036 0.000 0.842 143 L CB -0.566 41.542 42.059 0.082 0.000 0.952 143 L HN -0.067 nan 8.230 nan 0.000 0.452 144 E N 1.960 121.980 120.200 -0.300 0.000 2.152 144 E HA 0.158 4.508 4.350 0.000 0.000 0.285 144 E C -2.041 174.447 176.600 -0.187 0.000 1.043 144 E CA -2.017 54.134 56.400 -0.415 0.000 0.839 144 E CB 0.729 30.066 29.700 -0.606 0.000 1.069 144 E HN 0.041 nan 8.360 nan 0.000 0.399 145 P HA -0.089 nan 4.420 nan 0.000 0.264 145 P C -0.692 176.586 177.300 -0.036 0.000 1.193 145 P CA -0.006 63.076 63.100 -0.031 0.000 0.763 145 P CB 0.422 32.128 31.700 0.010 0.000 0.810 146 N N 0.813 119.514 118.700 0.001 0.000 2.641 146 N HA -0.195 4.545 4.740 0.000 0.000 0.267 146 N C -0.368 175.146 175.510 0.007 0.000 1.087 146 N CA 1.220 54.289 53.050 0.032 0.000 0.731 146 N CB -1.095 37.403 38.487 0.018 0.000 0.886 146 N HN 0.640 nan 8.380 nan 0.000 0.547 147 K N 0.416 120.836 120.400 0.034 0.000 2.578 147 K HA 0.276 4.597 4.320 0.000 0.000 0.263 147 K C -1.269 175.330 176.600 -0.003 0.000 0.973 147 K CA -0.794 55.441 56.287 -0.086 0.000 0.909 147 K CB 1.562 33.939 32.500 -0.205 0.000 1.326 147 K HN 0.331 nan 8.250 nan 0.000 0.440 148 W N 1.626 122.861 121.300 -0.109 0.000 3.040 148 W HA 0.835 5.495 4.660 0.000 0.000 0.344 148 W C -1.609 174.874 176.519 -0.060 0.000 1.201 148 W CA -1.049 56.240 57.345 -0.093 0.000 1.119 148 W CB 0.556 29.978 29.460 -0.064 0.000 1.478 148 W HN 0.157 nan 8.180 nan 0.000 0.586 149 V N 1.592 121.637 119.914 0.218 0.000 2.752 149 V HA 0.291 4.411 4.120 0.000 0.000 0.302 149 V C -0.709 175.545 176.094 0.267 0.000 1.133 149 V CA -0.950 61.422 62.300 0.120 0.000 0.919 149 V CB 1.925 33.813 31.823 0.109 0.000 1.026 149 V HN 0.539 nan 8.190 nan 0.000 0.429 150 K N 4.085 124.648 120.400 0.271 0.000 2.449 150 K HA 0.665 4.985 4.320 0.000 0.000 0.257 150 K C -1.257 175.406 176.600 0.104 0.000 0.989 150 K CA -0.435 55.983 56.287 0.218 0.000 0.916 150 K CB 1.652 34.330 32.500 0.297 0.000 1.136 150 K HN 0.487 nan 8.250 nan 0.000 0.439 151 V N 5.748 125.698 119.914 0.060 0.000 2.408 151 V HA 0.076 4.196 4.120 0.000 0.000 0.267 151 V C 0.756 176.826 176.094 -0.041 0.000 1.047 151 V CA -0.441 61.850 62.300 -0.015 0.000 0.937 151 V CB 0.972 32.782 31.823 -0.023 0.000 0.999 151 V HN 0.795 nan 8.190 nan 0.000 0.472 152 K N 3.299 123.656 120.400 -0.073 0.000 1.975 152 K HA 0.351 4.671 4.320 0.000 0.000 0.210 152 K C 0.957 177.499 176.600 -0.097 0.000 1.041 152 K CA 1.275 57.525 56.287 -0.061 0.000 0.942 152 K CB -0.324 32.143 32.500 -0.055 0.000 0.729 152 K HN 0.958 nan 8.250 nan 0.000 0.439 153 G N -2.172 106.510 108.800 -0.197 0.000 2.317 153 G HA2 0.339 4.300 3.960 0.000 0.000 0.293 153 G HA3 0.339 4.300 3.960 0.000 0.000 0.293 153 G C -1.394 173.287 174.900 -0.365 0.000 1.287 153 G CA -1.059 43.899 45.100 -0.237 0.000 0.850 153 G HN -0.010 nan 8.290 nan 0.000 0.515 154 F N 0.456 120.402 119.950 -0.007 0.000 2.461 154 F HA 0.773 5.301 4.527 0.000 0.000 0.332 154 F C 0.860 176.652 175.800 -0.013 0.000 1.073 154 F CA -0.368 57.621 58.000 -0.018 0.000 1.017 154 F CB 1.653 40.644 39.000 -0.015 0.000 1.301 154 F HN 0.415 nan 8.300 nan 0.000 0.492 155 E N -0.510 119.808 120.200 0.196 0.000 2.449 155 E HA 0.243 4.593 4.350 0.000 0.000 0.278 155 E C -1.460 175.187 176.600 0.078 0.000 0.992 155 E CA -1.229 55.230 56.400 0.099 0.000 0.807 155 E CB 1.871 31.601 29.700 0.049 0.000 1.350 155 E HN 0.594 nan 8.360 nan 0.000 0.462 156 N N 0.169 118.896 118.700 0.046 0.000 2.347 156 N HA 0.004 4.745 4.740 0.000 0.000 0.253 156 N C 0.729 176.250 175.510 0.019 0.000 1.274 156 N CA -0.386 52.680 53.050 0.028 0.000 0.941 156 N CB 0.892 39.391 38.487 0.020 0.000 1.200 156 N HN 0.497 nan 8.380 nan 0.000 0.514 157 K N -0.212 120.193 120.400 0.008 0.000 2.020 157 K HA -0.307 4.013 4.320 0.000 0.000 0.212 157 K C 1.634 178.235 176.600 0.002 0.000 1.050 157 K CA 1.766 58.054 56.287 0.002 0.000 0.929 157 K CB -0.266 32.232 32.500 -0.004 0.000 0.714 157 K HN 0.701 nan 8.250 nan 0.000 0.443 158 E N 0.151 120.353 120.200 0.003 0.000 2.086 158 E HA -0.282 4.068 4.350 0.000 0.000 0.205 158 E C 1.987 178.588 176.600 0.002 0.000 1.027 158 E CA 1.874 58.276 56.400 0.002 0.000 0.830 158 E CB -0.263 29.439 29.700 0.004 0.000 0.751 158 E HN 0.383 nan 8.360 nan 0.000 0.456 159 S N -0.348 115.356 115.700 0.006 0.000 2.359 159 S HA -0.250 4.221 4.470 0.000 0.000 0.223 159 S C 2.033 176.632 174.600 -0.001 0.000 1.039 159 S CA 1.738 59.941 58.200 0.004 0.000 1.042 159 S CB -0.480 62.727 63.200 0.011 0.000 0.915 159 S HN 0.450 nan 8.310 nan 0.000 0.439 160 A N 1.790 124.610 122.820 0.000 0.000 1.859 160 A HA -0.094 4.226 4.320 0.000 0.000 0.217 160 A C 2.152 179.729 177.584 -0.012 0.000 1.198 160 A CA 1.913 53.946 52.037 -0.007 0.000 0.629 160 A CB -1.194 17.803 19.000 -0.005 0.000 0.830 160 A HN 0.655 nan 8.150 nan 0.000 0.446 161 I N -0.341 120.223 120.570 -0.009 0.000 2.113 161 I HA -0.424 3.747 4.170 0.000 0.000 0.242 161 I C 2.536 178.645 176.117 -0.014 0.000 1.057 161 I CA 2.316 63.609 61.300 -0.011 0.000 1.314 161 I CB -0.486 37.510 38.000 -0.007 0.000 1.022 161 I HN 0.357 nan 8.210 nan 0.000 0.408 162 K N 0.414 120.808 120.400 -0.010 0.000 2.001 162 K HA -0.178 4.142 4.320 0.000 0.000 0.214 162 K C 2.006 178.597 176.600 -0.015 0.000 1.050 162 K CA 1.799 58.080 56.287 -0.010 0.000 0.934 162 K CB -0.601 31.895 32.500 -0.006 0.000 0.718 162 K HN 0.116 nan 8.250 nan 0.000 0.443 163 V N 1.837 121.742 119.914 -0.015 0.000 2.370 163 V HA -0.278 3.842 4.120 0.000 0.000 0.252 163 V C 2.184 178.263 176.094 -0.024 0.000 1.068 163 V CA 1.631 63.920 62.300 -0.018 0.000 1.061 163 V CB -0.565 31.246 31.823 -0.020 0.000 0.656 163 V HN 0.267 nan 8.190 nan 0.000 0.455 164 L N 0.565 121.770 121.223 -0.029 0.000 1.937 164 L HA -0.169 4.171 4.340 0.000 0.000 0.213 164 L C 2.424 179.258 176.870 -0.060 0.000 1.077 164 L CA 2.221 57.034 54.840 -0.046 0.000 0.758 164 L CB -1.084 40.950 42.059 -0.042 0.000 0.888 164 L HN 0.322 nan 8.230 nan 0.000 0.433 165 E N -0.272 119.897 120.200 -0.051 0.000 2.114 165 E HA -0.330 4.020 4.350 0.000 0.000 0.199 165 E C 2.083 178.661 176.600 -0.038 0.000 1.008 165 E CA 1.907 58.277 56.400 -0.050 0.000 0.810 165 E CB -0.277 29.406 29.700 -0.028 0.000 0.739 165 E HN 0.357 nan 8.360 nan 0.000 0.456 166 K N 0.814 121.198 120.400 -0.026 0.000 2.034 166 K HA -0.181 4.139 4.320 0.000 0.000 0.214 166 K C 1.846 178.439 176.600 -0.011 0.000 1.051 166 K CA 1.890 58.168 56.287 -0.015 0.000 0.931 166 K CB -0.510 31.983 32.500 -0.012 0.000 0.715 166 K HN 0.150 nan 8.250 nan 0.000 0.446 167 A N -0.082 122.727 122.820 -0.018 0.000 2.119 167 A HA 0.091 4.411 4.320 0.000 0.000 0.216 167 A C 2.120 179.702 177.584 -0.002 0.000 1.152 167 A CA 0.934 52.969 52.037 -0.004 0.000 0.708 167 A CB -0.492 18.505 19.000 -0.005 0.000 0.805 167 A HN 0.359 nan 8.150 nan 0.000 0.460 168 I N -0.327 120.208 120.570 -0.057 0.000 2.202 168 I HA -0.207 3.964 4.170 0.000 0.000 0.242 168 I C 2.120 178.247 176.117 0.017 0.000 1.091 168 I CA 1.072 62.309 61.300 -0.104 0.000 1.368 168 I CB -0.194 37.682 38.000 -0.207 0.000 1.058 168 I HN 0.128 nan 8.210 nan 0.000 0.410 169 K N 1.346 121.756 120.400 0.015 0.000 2.097 169 K HA 0.003 4.323 4.320 0.000 0.000 0.205 169 K C 2.082 178.716 176.600 0.057 0.000 1.050 169 K CA 1.395 57.706 56.287 0.040 0.000 0.938 169 K CB -0.819 31.691 32.500 0.017 0.000 0.718 169 K HN 0.271 nan 8.250 nan 0.000 0.442 170 A N 0.614 123.462 122.820 0.047 0.000 2.234 170 A HA -0.183 4.137 4.320 0.000 0.000 0.216 170 A C 1.975 179.598 177.584 0.065 0.000 1.167 170 A CA 0.999 53.059 52.037 0.039 0.000 0.698 170 A CB -0.574 18.444 19.000 0.029 0.000 0.779 170 A HN 0.382 nan 8.150 nan 0.000 0.475 171 Y N 0.894 121.180 120.300 -0.025 0.000 2.134 171 Y HA 0.059 4.610 4.550 0.000 0.000 0.283 171 Y C 1.255 177.152 175.900 -0.005 0.000 1.108 171 Y CA 1.351 59.442 58.100 -0.015 0.000 1.096 171 Y CB -0.337 38.113 38.460 -0.018 0.000 1.005 171 Y HN 0.463 nan 8.280 nan 0.000 0.487 172 Q N 0.000 119.804 119.800 0.007 0.000 2.315 172 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 172 Q CA 0.000 55.754 55.803 -0.082 0.000 1.022 172 Q CB 0.000 28.792 28.738 0.090 0.000 1.108 172 Q HN 0.000 nan 8.270 nan 0.000 0.481