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 1co6_1_A DATA FIRST_RESID 1 DATA SEQUENCE QDAASGEQVF KQCLVCHSIG PGAKNKVGPV LNGLFGRHSG TIEGFAYSDA DATA SEQUENCE NKNSGITWTE EVFREYIRDP KAKIPGTKMI FAGVKDEQKV SDLIAYIKQF DATA SEQUENCE NADGSKK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.021 176.000 0.034 0.000 1.003 1 Q CA 0.000 55.821 55.803 0.030 0.000 1.022 1 Q CB 0.000 28.766 28.738 0.047 0.000 1.108 2 D N 0.439 120.867 120.400 0.046 0.000 2.396 2 D HA 0.534 5.173 4.640 -0.002 0.000 0.225 2 D C 0.186 176.531 176.300 0.075 0.000 1.121 2 D CA 0.608 54.636 54.000 0.048 0.000 0.853 2 D CB 1.449 42.273 40.800 0.038 0.000 1.043 2 D HN 0.658 nan 8.370 nan 0.000 0.500 3 A N 4.019 126.890 122.820 0.085 0.000 1.933 3 A HA -0.068 4.250 4.320 -0.002 0.000 0.218 3 A C 2.091 179.770 177.584 0.159 0.000 1.175 3 A CA 1.838 53.969 52.037 0.157 0.000 0.628 3 A CB -0.534 18.538 19.000 0.120 0.000 0.814 3 A HN 0.636 nan 8.150 nan 0.000 0.444 4 A N -0.478 122.395 122.820 0.087 0.000 1.902 4 A HA -0.089 4.230 4.320 -0.002 0.000 0.217 4 A C 2.446 180.040 177.584 0.017 0.000 1.181 4 A CA 2.145 54.212 52.037 0.050 0.000 0.623 4 A CB -0.850 18.172 19.000 0.035 0.000 0.818 4 A HN 0.469 nan 8.150 nan 0.000 0.443 5 S N -0.466 115.252 115.700 0.031 0.000 2.383 5 S HA -0.021 4.448 4.470 -0.002 0.000 0.227 5 S C 2.040 176.653 174.600 0.022 0.000 1.026 5 S CA 0.959 59.173 58.200 0.025 0.000 0.981 5 S CB -0.581 62.641 63.200 0.037 0.000 0.818 5 S HN 0.765 nan 8.310 nan 0.000 0.472 6 G N 1.049 109.882 108.800 0.055 0.000 2.443 6 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.219 6 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.219 6 G C 1.171 175.985 174.900 -0.142 0.000 1.131 6 G CA 0.762 45.912 45.100 0.083 0.000 0.775 6 G HN 0.580 nan 8.290 nan 0.000 0.547 7 E N -0.110 119.858 120.200 -0.386 0.000 2.110 7 E HA -0.177 4.171 4.350 -0.002 0.000 0.193 7 E C 2.495 178.909 176.600 -0.309 0.000 0.988 7 E CA 1.020 56.932 56.400 -0.812 0.000 0.804 7 E CB 0.001 29.386 29.700 -0.525 0.000 0.745 7 E HN 0.356 nan 8.360 nan 0.000 0.458 8 Q N -0.053 119.669 119.800 -0.129 0.000 2.079 8 Q HA -0.101 4.238 4.340 -0.002 0.000 0.200 8 Q C 2.441 178.439 176.000 -0.003 0.000 0.974 8 Q CA 1.111 56.889 55.803 -0.043 0.000 0.840 8 Q CB -0.259 28.469 28.738 -0.015 0.000 0.898 8 Q HN 0.280 nan 8.270 nan 0.000 0.430 9 V N 0.831 120.759 119.914 0.023 0.000 2.407 9 V HA -0.218 3.901 4.120 -0.002 0.000 0.248 9 V C 2.023 178.162 176.094 0.076 0.000 1.055 9 V CA 1.436 63.776 62.300 0.067 0.000 1.049 9 V CB -0.770 31.117 31.823 0.107 0.000 0.662 9 V HN 0.186 nan 8.190 nan 0.000 0.455 10 F N 0.898 120.801 119.950 -0.078 0.000 2.307 10 F HA -0.202 4.324 4.527 -0.002 0.000 0.301 10 F C 2.257 178.031 175.800 -0.043 0.000 1.076 10 F CA 1.553 59.515 58.000 -0.063 0.000 1.383 10 F CB -0.126 38.781 39.000 -0.155 0.000 1.055 10 F HN 0.059 nan 8.300 nan 0.000 0.526 11 K N 0.144 120.538 120.400 -0.010 0.000 2.103 11 K HA -0.258 4.060 4.320 -0.002 0.000 0.207 11 K C 2.111 178.648 176.600 -0.105 0.000 1.048 11 K CA 1.923 58.188 56.287 -0.037 0.000 0.930 11 K CB -0.227 32.272 32.500 -0.001 0.000 0.716 11 K HN 0.525 nan 8.250 nan 0.000 0.444 12 Q N -0.145 119.596 119.800 -0.098 0.000 2.084 12 Q HA -0.167 4.171 4.340 -0.002 0.000 0.202 12 Q C 2.241 178.107 176.000 -0.223 0.000 0.978 12 Q CA 1.633 57.400 55.803 -0.061 0.000 0.844 12 Q CB -0.552 28.244 28.738 0.098 0.000 0.898 12 Q HN 0.341 nan 8.270 nan 0.000 0.426 13 C N 0.834 119.855 119.300 -0.465 0.000 2.457 13 C HA -0.004 4.455 4.460 -0.002 0.000 0.278 13 C C 2.432 177.111 174.990 -0.518 0.000 1.309 13 C CA -0.099 58.532 59.018 -0.645 0.000 1.735 13 C CB -1.061 25.931 27.740 -1.247 0.000 1.992 13 C HN 0.464 nan 8.230 nan 0.000 0.493 14 L N 1.479 122.395 121.223 -0.511 0.000 2.189 14 L HA -0.127 4.212 4.340 -0.002 0.000 0.214 14 L C 2.457 179.270 176.870 -0.094 0.000 1.097 14 L CA 1.628 56.369 54.840 -0.166 0.000 0.764 14 L CB -0.681 41.378 42.059 0.000 0.000 0.900 14 L HN 0.242 nan 8.230 nan 0.000 0.436 15 V N -1.603 118.241 119.914 -0.116 0.000 2.324 15 V HA -0.365 3.753 4.120 -0.002 0.000 0.250 15 V C 2.226 178.253 176.094 -0.113 0.000 1.060 15 V CA 2.051 64.299 62.300 -0.086 0.000 1.042 15 V CB -0.761 31.017 31.823 -0.074 0.000 0.650 15 V HN 0.661 nan 8.190 nan 0.000 0.450 16 C N -2.474 116.715 119.300 -0.184 0.000 3.188 16 C HA 0.340 4.799 4.460 -0.002 0.000 0.315 16 C C 0.852 175.613 174.990 -0.382 0.000 1.285 16 C CA -0.502 58.342 59.018 -0.290 0.000 1.729 16 C CB -0.628 26.877 27.740 -0.392 0.000 2.257 16 C HN 0.527 nan 8.230 nan 0.000 0.645 17 H N 0.120 119.097 119.070 -0.154 0.000 2.690 17 H HA 0.474 5.028 4.556 -0.003 0.000 0.368 17 H C -0.763 174.566 175.328 0.001 0.000 1.150 17 H CA 0.114 56.097 56.048 -0.108 0.000 1.174 17 H CB 2.002 31.682 29.762 -0.136 0.000 1.684 17 H HN 0.066 nan 8.280 nan 0.000 0.538 18 S N 1.682 117.463 115.700 0.136 0.000 2.593 18 S HA 0.618 5.087 4.470 -0.002 0.000 0.297 18 S C -0.150 174.457 174.600 0.011 0.000 1.112 18 S CA -0.637 57.613 58.200 0.083 0.000 1.043 18 S CB 1.430 64.638 63.200 0.014 0.000 1.054 18 S HN 0.474 nan 8.310 nan 0.000 0.516 19 I N 0.445 120.939 120.570 -0.126 0.000 2.918 19 I HA 0.637 4.806 4.170 -0.002 0.000 0.301 19 I C -0.277 175.529 176.117 -0.518 0.000 1.312 19 I CA 0.225 61.240 61.300 -0.474 0.000 1.007 19 I CB 1.843 39.340 38.000 -0.839 0.000 1.281 19 I HN 0.902 nan 8.210 nan 0.000 0.440 20 G N 5.046 113.469 108.800 -0.629 0.000 2.655 20 G HA2 -0.091 3.867 3.960 -0.002 0.000 0.680 20 G HA3 -0.091 3.867 3.960 -0.002 0.000 0.680 20 G C -3.195 171.672 174.900 -0.055 0.000 1.302 20 G CA -1.091 43.880 45.100 -0.214 0.000 0.872 20 G HN 0.435 nan 8.290 nan 0.000 0.540 21 P HA 0.386 nan 4.420 nan 0.000 0.268 21 P C 1.006 178.309 177.300 0.004 0.000 1.204 21 P CA 2.062 65.176 63.100 0.023 0.000 0.768 21 P CB 0.774 32.498 31.700 0.040 0.000 0.842 22 G N 1.957 110.758 108.800 0.002 0.000 2.153 22 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.252 22 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.252 22 G C 0.467 175.363 174.900 -0.008 0.000 0.994 22 G CA -0.023 45.077 45.100 0.000 0.000 0.698 22 G HN 0.843 nan 8.290 nan 0.000 0.521 23 A N -0.030 122.775 122.820 -0.024 0.000 2.511 23 A HA 0.549 4.867 4.320 -0.002 0.000 0.242 23 A C 0.752 178.327 177.584 -0.014 0.000 1.069 23 A CA 1.213 53.231 52.037 -0.031 0.000 0.763 23 A CB 0.436 19.393 19.000 -0.072 0.000 1.001 23 A HN 1.248 nan 8.150 nan 0.000 0.498 24 K N 2.550 122.947 120.400 -0.005 0.000 2.395 24 K HA 0.347 4.666 4.320 -0.002 0.000 0.247 24 K C -0.956 175.650 176.600 0.010 0.000 0.973 24 K CA -0.918 55.373 56.287 0.006 0.000 0.828 24 K CB 0.603 33.109 32.500 0.010 0.000 1.272 24 K HN 0.501 nan 8.250 nan 0.000 0.439 25 N N 1.606 120.323 118.700 0.030 0.000 2.492 25 N HA 0.114 4.853 4.740 -0.002 0.000 0.260 25 N C -0.131 175.409 175.510 0.050 0.000 1.215 25 N CA 0.210 53.291 53.050 0.052 0.000 0.923 25 N CB 0.777 39.356 38.487 0.153 0.000 1.092 25 N HN 0.500 nan 8.380 nan 0.000 0.448 26 K N 0.577 120.992 120.400 0.025 0.000 2.221 26 K HA 0.323 4.641 4.320 -0.002 0.000 0.294 26 K C 1.329 177.958 176.600 0.049 0.000 0.960 26 K CA -0.685 55.607 56.287 0.009 0.000 1.024 26 K CB -0.314 32.162 32.500 -0.040 0.000 3.406 26 K HN -0.024 nan 8.250 nan 0.000 1.152 27 V N 1.236 121.133 119.914 -0.029 0.000 2.490 27 V HA -0.085 4.034 4.120 -0.002 0.000 0.250 27 V C 1.041 177.157 176.094 0.038 0.000 1.061 27 V CA 1.832 64.134 62.300 0.003 0.000 1.064 27 V CB -0.268 31.520 31.823 -0.058 0.000 0.670 27 V HN 0.681 nan 8.190 nan 0.000 0.461 28 G N -0.438 108.184 108.800 -0.296 0.000 2.568 28 G HA2 0.626 4.585 3.960 -0.002 0.000 0.313 28 G HA3 0.626 4.585 3.960 -0.002 0.000 0.313 28 G C -3.034 171.431 174.900 -0.725 0.000 1.227 28 G CA -1.316 43.368 45.100 -0.693 0.000 0.979 28 G HN 0.080 nan 8.290 nan 0.000 0.486 29 P HA 0.276 nan 4.420 nan 0.000 0.276 29 P C 0.222 177.439 177.300 -0.138 0.000 1.244 29 P CA -0.392 62.305 63.100 -0.672 0.000 0.801 29 P CB 1.367 32.564 31.700 -0.838 0.000 1.006 30 V N 2.529 122.382 119.914 -0.101 0.000 2.788 30 V HA -0.096 4.022 4.120 -0.002 0.000 0.307 30 V C 1.734 177.763 176.094 -0.108 0.000 1.069 30 V CA 0.773 63.038 62.300 -0.058 0.000 1.173 30 V CB -0.392 31.400 31.823 -0.051 0.000 0.925 30 V HN 0.411 nan 8.190 nan 0.000 0.492 31 L N 3.413 124.547 121.223 -0.147 0.000 2.769 31 L HA 0.262 4.601 4.340 -0.002 0.000 0.240 31 L C 0.636 177.341 176.870 -0.275 0.000 1.163 31 L CA -0.218 54.471 54.840 -0.250 0.000 0.962 31 L CB -0.225 41.675 42.059 -0.266 0.000 1.258 31 L HN 0.612 nan 8.230 nan 0.000 0.513 32 N N 1.240 119.809 118.700 -0.219 0.000 2.518 32 N HA 0.125 4.864 4.740 -0.002 0.000 0.266 32 N C 1.122 176.564 175.510 -0.114 0.000 1.196 32 N CA 0.944 53.895 53.050 -0.166 0.000 0.947 32 N CB 1.137 39.559 38.487 -0.107 0.000 1.098 32 N HN 0.267 nan 8.380 nan 0.000 0.450 33 G N 1.193 109.950 108.800 -0.072 0.000 2.356 33 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.296 33 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.296 33 G C 0.931 175.763 174.900 -0.114 0.000 1.022 33 G CA 0.603 45.673 45.100 -0.050 0.000 0.961 33 G HN 0.569 nan 8.290 nan 0.000 0.510 34 L N -0.588 120.471 121.223 -0.274 0.000 2.005 34 L HA 0.367 4.705 4.340 -0.002 0.000 0.207 34 L C 1.551 178.190 176.870 -0.384 0.000 1.072 34 L CA 1.289 55.854 54.840 -0.458 0.000 0.744 34 L CB -0.310 41.247 42.059 -0.838 0.000 0.895 34 L HN 0.203 nan 8.230 nan 0.000 0.433 35 F N 0.740 120.654 119.950 -0.060 0.000 2.543 35 F HA 0.425 4.950 4.527 -0.003 0.000 0.375 35 F C 1.603 177.431 175.800 0.046 0.000 1.075 35 F CA 0.568 58.571 58.000 0.005 0.000 1.225 35 F CB 0.126 39.100 39.000 -0.044 0.000 1.099 35 F HN 0.283 nan 8.300 nan 0.000 0.561 36 G N 2.254 111.207 108.800 0.254 0.000 2.232 36 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.226 36 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.226 36 G C 0.414 175.401 174.900 0.145 0.000 0.996 36 G CA -0.091 45.104 45.100 0.159 0.000 0.626 36 G HN 0.827 nan 8.290 nan 0.000 0.509 37 R N 0.907 121.508 120.500 0.168 0.000 2.539 37 R HA 0.527 4.866 4.340 -0.002 0.000 0.275 37 R C -0.120 176.290 176.300 0.183 0.000 1.077 37 R CA -0.556 55.663 56.100 0.199 0.000 1.097 37 R CB 0.355 30.746 30.300 0.152 0.000 1.018 37 R HN 0.384 nan 8.270 nan 0.000 0.483 38 H N 1.276 120.371 119.070 0.041 0.000 2.652 38 H HA 0.047 4.602 4.556 -0.002 0.000 0.349 38 H C 0.263 175.565 175.328 -0.043 0.000 1.099 38 H CA 0.249 56.261 56.048 -0.059 0.000 1.417 38 H CB 1.337 31.058 29.762 -0.068 0.000 1.457 38 H HN 0.809 nan 8.280 nan 0.000 0.568 39 S N 1.232 116.853 115.700 -0.131 0.000 2.573 39 S HA 0.168 4.637 4.470 -0.002 0.000 0.277 39 S C 1.276 175.760 174.600 -0.193 0.000 1.346 39 S CA -0.075 58.107 58.200 -0.030 0.000 1.034 39 S CB 0.820 63.911 63.200 -0.181 0.000 0.879 39 S HN 0.983 nan 8.310 nan 0.000 0.528 40 G N 1.093 109.569 108.800 -0.541 0.000 2.198 40 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.260 40 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.260 40 G C 0.499 174.990 174.900 -0.682 0.000 1.025 40 G CA 0.809 45.083 45.100 -1.377 0.000 0.769 40 G HN 1.813 nan 8.290 nan 0.000 0.507 41 T N -2.685 111.746 114.554 -0.205 0.000 3.044 41 T HA 0.500 4.849 4.350 -0.002 0.000 0.260 41 T C 0.951 175.777 174.700 0.211 0.000 1.019 41 T CA -0.266 61.864 62.100 0.050 0.000 0.921 41 T CB 0.422 69.315 68.868 0.041 0.000 1.053 41 T HN 0.211 nan 8.240 nan 0.000 0.533 42 I N 4.596 125.395 120.570 0.380 0.000 2.598 42 I HA 0.147 4.316 4.170 -0.002 0.000 0.284 42 I C 0.677 176.976 176.117 0.303 0.000 1.140 42 I CA -0.544 60.932 61.300 0.294 0.000 1.420 42 I CB 0.094 38.230 38.000 0.227 0.000 1.387 42 I HN 0.462 nan 8.210 nan 0.000 0.553 43 E N 5.547 125.856 120.200 0.182 0.000 2.360 43 E HA 0.256 4.604 4.350 -0.002 0.000 0.269 43 E C 0.987 177.669 176.600 0.137 0.000 1.022 43 E CA 0.174 56.663 56.400 0.147 0.000 0.887 43 E CB 0.434 30.190 29.700 0.093 0.000 0.990 43 E HN 0.856 nan 8.360 nan 0.000 0.426 44 G N 2.192 111.062 108.800 0.117 0.000 2.176 44 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.253 44 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.253 44 G C -0.332 174.611 174.900 0.071 0.000 0.979 44 G CA 0.208 45.352 45.100 0.074 0.000 0.641 44 G HN 0.525 nan 8.290 nan 0.000 0.530 45 F N 1.790 121.717 119.950 -0.038 0.000 2.421 45 F HA 0.699 5.225 4.527 -0.002 0.000 0.337 45 F C 0.423 176.117 175.800 -0.177 0.000 1.105 45 F CA -0.716 57.166 58.000 -0.198 0.000 1.049 45 F CB 1.598 40.335 39.000 -0.437 0.000 1.139 45 F HN 0.362 nan 8.300 nan 0.000 0.479 46 A N 6.798 128.945 122.820 -1.122 0.000 2.798 46 A HA 0.323 4.642 4.320 -0.002 0.000 0.316 46 A C -1.195 176.020 177.584 -0.616 0.000 1.506 46 A CA -0.248 51.405 52.037 -0.639 0.000 1.162 46 A CB -1.235 17.480 19.000 -0.475 0.000 1.138 46 A HN 0.755 nan 8.150 nan 0.000 0.532 47 Y N 1.417 121.677 120.300 -0.066 0.000 2.326 47 Y HA 0.275 4.824 4.550 -0.002 0.000 0.333 47 Y C 1.525 177.477 175.900 0.087 0.000 1.240 47 Y CA 0.591 58.802 58.100 0.185 0.000 1.365 47 Y CB 0.938 39.549 38.460 0.251 0.000 1.289 47 Y HN 0.719 nan 8.280 nan 0.000 0.548 48 S N 0.071 115.961 115.700 0.317 0.000 2.600 48 S HA 0.040 4.508 4.470 -0.002 0.000 0.265 48 S C 0.443 175.148 174.600 0.174 0.000 1.325 48 S CA -0.716 57.598 58.200 0.189 0.000 1.002 48 S CB 0.920 64.225 63.200 0.176 0.000 0.921 48 S HN 0.670 nan 8.310 nan 0.000 0.554 49 D N 1.445 121.912 120.400 0.112 0.000 2.117 49 D HA -0.027 4.612 4.640 -0.002 0.000 0.197 49 D C 2.258 178.606 176.300 0.079 0.000 0.987 49 D CA 1.679 55.728 54.000 0.082 0.000 0.829 49 D CB -0.901 39.934 40.800 0.057 0.000 0.961 49 D HN 0.707 nan 8.370 nan 0.000 0.460 50 A N 1.228 124.104 122.820 0.093 0.000 1.903 50 A HA -0.280 4.038 4.320 -0.002 0.000 0.219 50 A C 2.048 179.692 177.584 0.100 0.000 1.191 50 A CA 2.089 54.182 52.037 0.094 0.000 0.638 50 A CB -0.698 18.369 19.000 0.112 0.000 0.823 50 A HN 0.266 nan 8.150 nan 0.000 0.451 51 N N -0.462 118.326 118.700 0.147 0.000 2.148 51 N HA -0.128 4.610 4.740 -0.002 0.000 0.186 51 N C 1.807 177.325 175.510 0.013 0.000 1.031 51 N CA 1.708 54.837 53.050 0.133 0.000 0.848 51 N CB -0.332 38.328 38.487 0.289 0.000 1.005 51 N HN 0.538 nan 8.380 nan 0.000 0.427 52 K N 0.279 120.682 120.400 0.004 0.000 2.074 52 K HA -0.058 4.261 4.320 -0.002 0.000 0.209 52 K C 0.812 177.381 176.600 -0.052 0.000 1.048 52 K CA 1.435 57.676 56.287 -0.077 0.000 0.926 52 K CB 0.037 32.543 32.500 0.010 0.000 0.713 52 K HN 0.229 nan 8.250 nan 0.000 0.444 53 N N -0.136 118.555 118.700 -0.014 0.000 2.322 53 N HA -0.038 4.701 4.740 -0.002 0.000 0.194 53 N C 1.146 176.640 175.510 -0.027 0.000 1.126 53 N CA 0.614 53.655 53.050 -0.015 0.000 0.845 53 N CB 0.687 39.176 38.487 0.003 0.000 0.976 53 N HN 0.238 nan 8.380 nan 0.000 0.475 54 S N -0.079 115.594 115.700 -0.045 0.000 2.423 54 S HA -0.003 4.465 4.470 -0.002 0.000 0.231 54 S C 1.636 176.179 174.600 -0.096 0.000 1.014 54 S CA 0.985 59.145 58.200 -0.065 0.000 0.965 54 S CB -0.383 62.764 63.200 -0.088 0.000 0.785 54 S HN 0.365 nan 8.310 nan 0.000 0.495 55 G N 0.844 109.582 108.800 -0.104 0.000 2.143 55 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.248 55 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.248 55 G C 0.003 174.788 174.900 -0.192 0.000 0.991 55 G CA 0.322 45.363 45.100 -0.098 0.000 0.689 55 G HN 0.606 nan 8.290 nan 0.000 0.522 56 I N 1.037 121.416 120.570 -0.319 0.000 2.581 56 I HA 0.377 4.546 4.170 -0.002 0.000 0.288 56 I C 0.548 176.265 176.117 -0.668 0.000 1.047 56 I CA -0.017 60.967 61.300 -0.527 0.000 1.374 56 I CB 1.354 38.864 38.000 -0.818 0.000 1.423 56 I HN 0.044 nan 8.210 nan 0.000 0.549 57 T N 4.442 118.612 114.554 -0.639 0.000 2.779 57 T HA 0.264 4.612 4.350 -0.002 0.000 0.280 57 T C -0.869 173.570 174.700 -0.434 0.000 0.987 57 T CA -0.343 61.376 62.100 -0.634 0.000 0.966 57 T CB 0.507 69.026 68.868 -0.581 0.000 0.933 57 T HN 0.333 nan 8.240 nan 0.000 0.442 58 W N 4.113 125.353 121.300 -0.100 0.000 2.430 58 W HA 0.317 4.976 4.660 -0.002 0.000 0.380 58 W C 1.217 177.840 176.519 0.173 0.000 1.045 58 W CA -0.869 56.491 57.345 0.025 0.000 1.547 58 W CB -0.212 29.216 29.460 -0.053 0.000 1.554 58 W HN 0.631 nan 8.180 nan 0.000 0.378 59 T N -2.090 112.690 114.554 0.377 0.000 2.912 59 T HA 0.263 4.612 4.350 -0.002 0.000 0.280 59 T C 1.026 175.970 174.700 0.406 0.000 0.989 59 T CA -0.667 61.612 62.100 0.299 0.000 0.995 59 T CB 1.700 70.647 68.868 0.132 0.000 1.077 59 T HN 0.440 nan 8.240 nan 0.000 0.531 60 E N 0.081 120.370 120.200 0.149 0.000 2.077 60 E HA -0.190 4.158 4.350 -0.002 0.000 0.193 60 E C 2.006 178.747 176.600 0.236 0.000 0.989 60 E CA 1.321 57.755 56.400 0.056 0.000 0.800 60 E CB -0.034 29.559 29.700 -0.179 0.000 0.746 60 E HN 0.876 nan 8.360 nan 0.000 0.452 61 E N 0.861 121.161 120.200 0.166 0.000 2.051 61 E HA -0.170 4.179 4.350 -0.002 0.000 0.192 61 E C 2.171 178.900 176.600 0.215 0.000 0.991 61 E CA 1.184 57.678 56.400 0.157 0.000 0.799 61 E CB 0.161 29.918 29.700 0.094 0.000 0.748 61 E HN 0.053 nan 8.360 nan 0.000 0.449 62 V N 0.991 121.051 119.914 0.243 0.000 2.427 62 V HA -0.216 3.903 4.120 -0.002 0.000 0.248 62 V C 2.184 178.571 176.094 0.488 0.000 1.051 62 V CA 1.864 64.324 62.300 0.268 0.000 1.048 62 V CB -0.743 31.163 31.823 0.138 0.000 0.666 62 V HN 0.345 nan 8.190 nan 0.000 0.456 63 F N 1.313 121.552 119.950 0.483 0.000 2.134 63 F HA -0.196 4.330 4.527 -0.003 0.000 0.299 63 F C 2.596 178.633 175.800 0.395 0.000 1.097 63 F CA 2.162 60.475 58.000 0.523 0.000 1.264 63 F CB -0.274 39.064 39.000 0.563 0.000 1.001 63 F HN -0.060 nan 8.300 nan 0.000 0.479 64 R N 0.657 121.378 120.500 0.368 0.000 2.080 64 R HA -0.209 4.130 4.340 -0.002 0.000 0.236 64 R C 2.373 178.732 176.300 0.098 0.000 1.137 64 R CA 2.235 58.449 56.100 0.189 0.000 0.943 64 R CB -0.496 29.927 30.300 0.204 0.000 0.846 64 R HN 0.590 nan 8.270 nan 0.000 0.431 65 E N -0.887 119.404 120.200 0.151 0.000 2.072 65 E HA -0.264 4.085 4.350 -0.002 0.000 0.191 65 E C 1.981 178.659 176.600 0.130 0.000 0.985 65 E CA 1.234 57.706 56.400 0.119 0.000 0.801 65 E CB -0.698 29.075 29.700 0.122 0.000 0.750 65 E HN 0.528 nan 8.360 nan 0.000 0.452 66 Y N 1.519 121.858 120.300 0.067 0.000 2.114 66 Y HA -0.208 4.342 4.550 -0.001 0.000 0.284 66 Y C 2.306 178.184 175.900 -0.036 0.000 1.143 66 Y CA 1.343 59.489 58.100 0.077 0.000 1.135 66 Y CB -0.161 38.456 38.460 0.261 0.000 0.980 66 Y HN -0.025 nan 8.280 nan 0.000 0.499 67 I N 0.940 121.377 120.570 -0.222 0.000 2.454 67 I HA -0.251 3.918 4.170 -0.002 0.000 0.254 67 I C 2.007 178.015 176.117 -0.182 0.000 1.156 67 I CA 1.173 62.266 61.300 -0.345 0.000 1.433 67 I CB -0.480 37.172 38.000 -0.581 0.000 1.082 67 I HN 0.185 nan 8.210 nan 0.000 0.432 68 R N 0.157 120.586 120.500 -0.120 0.000 2.115 68 R HA 0.001 4.340 4.340 -0.002 0.000 0.230 68 R C 0.267 176.499 176.300 -0.113 0.000 1.111 68 R CA 0.778 56.828 56.100 -0.083 0.000 0.976 68 R CB -0.787 29.489 30.300 -0.040 0.000 0.870 68 R HN 0.306 nan 8.270 nan 0.000 0.445 69 D N -1.398 118.918 120.400 -0.139 0.000 2.474 69 D HA 0.159 4.797 4.640 -0.002 0.000 0.234 69 D C -2.243 173.953 176.300 -0.174 0.000 1.323 69 D CA -1.647 52.272 54.000 -0.135 0.000 0.915 69 D CB 1.203 41.958 40.800 -0.074 0.000 1.487 69 D HN -0.207 nan 8.370 nan 0.000 0.524 70 P HA -0.193 nan 4.420 nan 0.000 0.215 70 P C 1.245 178.508 177.300 -0.063 0.000 1.157 70 P CA 1.729 64.568 63.100 -0.435 0.000 0.874 70 P CB 0.183 31.587 31.700 -0.493 0.000 0.790 71 K N -0.352 120.036 120.400 -0.021 0.000 2.209 71 K HA -0.000 4.318 4.320 -0.002 0.000 0.204 71 K C 2.006 178.633 176.600 0.045 0.000 1.048 71 K CA 1.583 57.892 56.287 0.037 0.000 0.940 71 K CB -1.091 31.424 32.500 0.025 0.000 0.729 71 K HN -0.018 nan 8.250 nan 0.000 0.451 72 A N 1.339 124.173 122.820 0.023 0.000 1.929 72 A HA -0.045 4.274 4.320 -0.002 0.000 0.216 72 A C 2.100 179.725 177.584 0.067 0.000 1.176 72 A CA 1.118 53.175 52.037 0.033 0.000 0.628 72 A CB -0.249 18.759 19.000 0.013 0.000 0.816 72 A HN 0.142 nan 8.150 nan 0.000 0.444 73 K N -0.753 119.715 120.400 0.113 0.000 2.186 73 K HA 0.229 4.548 4.320 -0.002 0.000 0.202 73 K C -0.040 176.668 176.600 0.180 0.000 1.052 73 K CA 0.741 57.132 56.287 0.172 0.000 0.965 73 K CB 0.095 32.791 32.500 0.327 0.000 0.746 73 K HN 0.500 nan 8.250 nan 0.000 0.457 74 I N 2.820 123.522 120.570 0.221 0.000 2.796 74 I HA 0.169 4.337 4.170 -0.002 0.000 0.279 74 I C -2.590 173.622 176.117 0.157 0.000 1.289 74 I CA -1.994 59.426 61.300 0.201 0.000 1.021 74 I CB 1.619 39.798 38.000 0.298 0.000 1.414 74 I HN -0.232 nan 8.210 nan 0.000 0.562 75 P HA 0.036 nan 4.420 nan 0.000 0.262 75 P C 1.092 178.444 177.300 0.087 0.000 1.182 75 P CA 1.023 64.172 63.100 0.081 0.000 0.761 75 P CB 0.623 32.358 31.700 0.058 0.000 0.795 76 G N 1.282 110.131 108.800 0.082 0.000 2.176 76 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.253 76 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.253 76 G C 0.484 175.450 174.900 0.110 0.000 0.979 76 G CA 0.269 45.418 45.100 0.083 0.000 0.641 76 G HN 0.810 nan 8.290 nan 0.000 0.530 77 T N 0.034 114.673 114.554 0.143 0.000 2.932 77 T HA 0.351 4.699 4.350 -0.002 0.000 0.312 77 T C 1.732 176.529 174.700 0.162 0.000 1.071 77 T CA 0.884 63.097 62.100 0.188 0.000 1.128 77 T CB 0.433 69.462 68.868 0.269 0.000 0.984 77 T HN 0.324 nan 8.240 nan 0.000 0.549 78 K N 3.025 123.530 120.400 0.175 0.000 2.439 78 K HA 0.075 4.393 4.320 -0.002 0.000 0.197 78 K C 1.058 177.741 176.600 0.138 0.000 1.041 78 K CA 0.413 56.785 56.287 0.142 0.000 0.970 78 K CB -0.033 32.556 32.500 0.149 0.000 0.773 78 K HN 0.582 nan 8.250 nan 0.000 0.479 79 M N 2.379 122.082 119.600 0.173 0.000 3.011 79 M HA 0.144 4.622 4.480 -0.002 0.000 0.292 79 M C -0.995 175.397 176.300 0.154 0.000 1.440 79 M CA -0.000 55.396 55.300 0.161 0.000 1.552 79 M CB -0.112 32.621 32.600 0.221 0.000 1.187 79 M HN -0.070 nan 8.290 nan 0.000 0.520 80 I N 5.462 126.108 120.570 0.128 0.000 2.278 80 I HA 0.251 4.420 4.170 -0.002 0.000 0.296 80 I C -0.834 175.390 176.117 0.179 0.000 1.121 80 I CA -0.025 61.343 61.300 0.114 0.000 1.267 80 I CB -0.174 37.868 38.000 0.070 0.000 1.447 80 I HN 0.524 nan 8.210 nan 0.000 0.509 81 F N 4.919 124.847 119.950 -0.037 0.000 2.604 81 F HA 0.571 5.097 4.527 -0.001 0.000 0.316 81 F C 0.676 176.430 175.800 -0.077 0.000 1.136 81 F CA -0.759 57.207 58.000 -0.056 0.000 0.989 81 F CB 1.657 40.622 39.000 -0.059 0.000 1.258 81 F HN 0.335 nan 8.300 nan 0.000 0.451 82 A N 3.711 126.144 122.820 -0.645 0.000 2.019 82 A HA 0.446 4.764 4.320 -0.002 0.000 0.219 82 A C 1.295 178.562 177.584 -0.528 0.000 1.164 82 A CA 1.410 53.154 52.037 -0.488 0.000 0.644 82 A CB -1.318 17.440 19.000 -0.404 0.000 0.805 82 A HN 2.211 nan 8.150 nan 0.000 0.449 83 G N -3.053 105.194 108.800 -0.922 0.000 2.541 83 G HA2 0.142 4.100 3.960 -0.002 0.000 0.686 83 G HA3 0.142 4.100 3.960 -0.002 0.000 0.686 83 G C -0.770 173.950 174.900 -0.299 0.000 1.286 83 G CA -0.490 44.374 45.100 -0.394 0.000 0.894 83 G HN 0.949 nan 8.290 nan 0.000 0.575 84 V N 1.345 121.225 119.914 -0.056 0.000 2.313 84 V HA 0.434 4.552 4.120 -0.002 0.000 0.278 84 V C 0.874 176.953 176.094 -0.025 0.000 1.017 84 V CA -0.419 61.878 62.300 -0.006 0.000 0.823 84 V CB 1.286 33.168 31.823 0.099 0.000 1.010 84 V HN 0.761 nan 8.190 nan 0.000 0.443 85 K N 1.255 121.631 120.400 -0.040 0.000 2.098 85 K HA 0.064 4.382 4.320 -0.002 0.000 0.203 85 K C 0.977 177.575 176.600 -0.003 0.000 1.051 85 K CA 0.512 56.781 56.287 -0.029 0.000 0.957 85 K CB -0.129 32.346 32.500 -0.042 0.000 0.738 85 K HN 0.706 nan 8.250 nan 0.000 0.447 86 D N 1.522 121.925 120.400 0.005 0.000 2.472 86 D HA -0.106 4.533 4.640 -0.002 0.000 0.248 86 D C 0.927 177.249 176.300 0.036 0.000 1.174 86 D CA 0.316 54.328 54.000 0.019 0.000 0.883 86 D CB 0.812 41.624 40.800 0.019 0.000 1.149 86 D HN 0.285 nan 8.370 nan 0.000 0.488 87 E N 3.163 123.384 120.200 0.036 0.000 2.085 87 E HA -0.316 4.033 4.350 -0.002 0.000 0.194 87 E C 1.457 178.092 176.600 0.058 0.000 0.994 87 E CA 1.186 57.614 56.400 0.046 0.000 0.801 87 E CB 0.111 29.833 29.700 0.036 0.000 0.743 87 E HN 0.419 nan 8.360 nan 0.000 0.453 88 Q N 0.993 120.822 119.800 0.049 0.000 2.046 88 Q HA -0.139 4.199 4.340 -0.002 0.000 0.200 88 Q C 1.872 177.914 176.000 0.070 0.000 0.975 88 Q CA 1.986 57.821 55.803 0.052 0.000 0.836 88 Q CB 0.001 28.763 28.738 0.039 0.000 0.896 88 Q HN 0.214 nan 8.270 nan 0.000 0.428 89 K N -0.743 119.699 120.400 0.071 0.000 2.063 89 K HA -0.118 4.201 4.320 -0.002 0.000 0.208 89 K C 2.039 178.719 176.600 0.135 0.000 1.048 89 K CA 1.525 57.866 56.287 0.091 0.000 0.928 89 K CB -0.231 32.317 32.500 0.079 0.000 0.713 89 K HN 0.089 nan 8.250 nan 0.000 0.442 90 V N 1.242 121.239 119.914 0.138 0.000 2.261 90 V HA -0.261 3.858 4.120 -0.002 0.000 0.246 90 V C 2.206 178.431 176.094 0.218 0.000 1.047 90 V CA 1.946 64.367 62.300 0.202 0.000 1.015 90 V CB -0.466 31.453 31.823 0.160 0.000 0.642 90 V HN 0.274 nan 8.190 nan 0.000 0.446 91 S N -0.067 115.721 115.700 0.146 0.000 2.370 91 S HA -0.242 4.226 4.470 -0.002 0.000 0.226 91 S C 1.738 176.407 174.600 0.115 0.000 1.033 91 S CA 1.762 60.029 58.200 0.112 0.000 1.011 91 S CB -0.457 62.787 63.200 0.074 0.000 0.852 91 S HN 0.631 nan 8.310 nan 0.000 0.457 92 D N 1.097 121.570 120.400 0.122 0.000 2.097 92 D HA -0.038 4.600 4.640 -0.002 0.000 0.197 92 D C 1.951 178.362 176.300 0.185 0.000 0.984 92 D CA 0.537 54.612 54.000 0.125 0.000 0.826 92 D CB -0.557 40.303 40.800 0.101 0.000 0.973 92 D HN 0.213 nan 8.370 nan 0.000 0.460 93 L N 1.125 122.486 121.223 0.229 0.000 2.013 93 L HA -0.163 4.176 4.340 -0.002 0.000 0.212 93 L C 2.183 179.245 176.870 0.321 0.000 1.073 93 L CA 1.442 56.478 54.840 0.328 0.000 0.753 93 L CB -0.611 41.676 42.059 0.381 0.000 0.890 93 L HN -0.003 nan 8.230 nan 0.000 0.432 94 I N -0.402 120.324 120.570 0.260 0.000 2.163 94 I HA -0.359 3.809 4.170 -0.002 0.000 0.243 94 I C 2.626 178.792 176.117 0.082 0.000 1.085 94 I CA 1.394 62.767 61.300 0.122 0.000 1.347 94 I CB -0.741 37.263 38.000 0.006 0.000 1.044 94 I HN 0.408 nan 8.210 nan 0.000 0.408 95 A N 0.065 122.940 122.820 0.091 0.000 1.908 95 A HA -0.304 4.015 4.320 -0.002 0.000 0.218 95 A C 2.305 179.950 177.584 0.102 0.000 1.181 95 A CA 1.888 53.963 52.037 0.064 0.000 0.627 95 A CB -1.092 17.950 19.000 0.070 0.000 0.818 95 A HN 0.543 nan 8.150 nan 0.000 0.445 96 Y N 0.416 120.749 120.300 0.055 0.000 2.114 96 Y HA -0.163 4.387 4.550 0.000 0.000 0.284 96 Y C 2.038 178.013 175.900 0.124 0.000 1.143 96 Y CA 1.758 59.898 58.100 0.066 0.000 1.135 96 Y CB -0.316 38.190 38.460 0.077 0.000 0.980 96 Y HN 0.265 nan 8.280 nan 0.000 0.499 97 I N 0.147 120.743 120.570 0.043 0.000 2.286 97 I HA -0.307 3.862 4.170 -0.002 0.000 0.248 97 I C 2.378 178.541 176.117 0.076 0.000 1.115 97 I CA 1.473 62.746 61.300 -0.044 0.000 1.392 97 I CB -0.449 37.520 38.000 -0.051 0.000 1.065 97 I HN 0.143 nan 8.210 nan 0.000 0.418 98 K N 0.621 121.094 120.400 0.123 0.000 2.281 98 K HA -0.212 4.107 4.320 -0.002 0.000 0.203 98 K C 2.038 178.605 176.600 -0.056 0.000 1.046 98 K CA 1.149 57.490 56.287 0.090 0.000 0.938 98 K CB -0.079 32.413 32.500 -0.014 0.000 0.737 98 K HN 0.476 nan 8.250 nan 0.000 0.458 99 Q N -0.534 119.138 119.800 -0.213 0.000 2.226 99 Q HA -0.096 4.242 4.340 -0.002 0.000 0.204 99 Q C -0.103 175.554 176.000 -0.571 0.000 0.975 99 Q CA 0.833 56.355 55.803 -0.468 0.000 0.866 99 Q CB -0.006 28.234 28.738 -0.830 0.000 0.915 99 Q HN 0.131 nan 8.270 nan 0.000 0.440 100 F N 1.161 120.980 119.950 -0.219 0.000 2.394 100 F HA 0.225 4.750 4.527 -0.003 0.000 0.340 100 F C 0.710 176.435 175.800 -0.124 0.000 1.105 100 F CA -1.140 56.747 58.000 -0.187 0.000 1.124 100 F CB 0.568 39.414 39.000 -0.258 0.000 1.145 100 F HN -0.124 nan 8.300 nan 0.000 0.505 101 N N 0.916 119.656 118.700 0.067 0.000 2.408 101 N HA 0.256 4.995 4.740 -0.002 0.000 0.260 101 N C 0.936 176.469 175.510 0.038 0.000 1.242 101 N CA 0.149 53.218 53.050 0.032 0.000 0.959 101 N CB 1.153 39.646 38.487 0.009 0.000 1.201 101 N HN 0.731 nan 8.380 nan 0.000 0.511 102 A N 0.402 123.232 122.820 0.017 0.000 2.024 102 A HA -0.200 4.118 4.320 -0.002 0.000 0.220 102 A C 1.173 178.761 177.584 0.005 0.000 1.164 102 A CA 1.908 53.948 52.037 0.005 0.000 0.643 102 A CB -0.423 18.583 19.000 0.010 0.000 0.806 102 A HN 0.777 nan 8.150 nan 0.000 0.451 103 D N -2.692 117.717 120.400 0.015 0.000 2.340 103 D HA 0.290 4.929 4.640 -0.002 0.000 0.220 103 D C 1.186 177.501 176.300 0.024 0.000 1.039 103 D CA 0.970 54.978 54.000 0.014 0.000 0.866 103 D CB -0.438 40.370 40.800 0.013 0.000 0.913 103 D HN 0.732 nan 8.370 nan 0.000 0.523 104 G N 0.175 109.003 108.800 0.045 0.000 2.217 104 G HA2 -0.298 3.660 3.960 -0.002 0.000 0.246 104 G HA3 -0.298 3.660 3.960 -0.002 0.000 0.246 104 G C 0.464 175.462 174.900 0.164 0.000 0.990 104 G CA 0.413 45.567 45.100 0.089 0.000 0.627 104 G HN 0.870 nan 8.290 nan 0.000 0.522 105 S N -0.209 115.539 115.700 0.080 0.000 2.585 105 S HA 0.603 5.071 4.470 -0.002 0.000 0.273 105 S C 0.087 174.673 174.600 -0.023 0.000 1.339 105 S CA 0.102 58.321 58.200 0.032 0.000 1.028 105 S CB 1.851 65.052 63.200 0.002 0.000 0.906 105 S HN 0.454 nan 8.310 nan 0.000 0.528 106 K N 1.698 122.026 120.400 -0.119 0.000 2.234 106 K HA 0.271 4.590 4.320 -0.002 0.000 0.282 106 K C 0.297 176.782 176.600 -0.193 0.000 1.039 106 K CA -0.389 55.725 56.287 -0.289 0.000 0.928 106 K CB 0.721 33.030 32.500 -0.319 0.000 1.039 106 K HN 0.580 nan 8.250 nan 0.000 0.470 107 K N 0.000 120.278 120.400 -0.204 0.000 2.780 107 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 107 K CA 0.000 56.210 56.287 -0.129 0.000 0.838 107 K CB 0.000 32.429 32.500 -0.118 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543