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 2omy_1_B DATA FIRST_RESID -3 DATA SEQUENCE GPLGSWVIPP ISCPENEKGP FPKNLVQIKS NKDKEGKVFY SITGQGADTP DATA SEQUENCE PVGVFIIERE TGWLKVTEPL DRERIATYTL FSHAVSSNGN AVEDPMEILI DATA SEQUENCE TVTDQ 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -3 G C 0.000 174.939 174.900 0.065 0.000 0.946 -3 G CA 0.000 45.124 45.100 0.040 0.000 0.502 -2 P HA -0.073 nan 4.420 nan 0.000 0.217 -2 P C 2.137 179.546 177.300 0.183 0.000 1.151 -2 P CA 1.008 64.180 63.100 0.119 0.000 0.849 -2 P CB 0.133 31.887 31.700 0.090 0.000 0.787 -1 L N -1.471 119.839 121.223 0.146 0.000 2.017 -1 L HA -0.006 4.334 4.340 0.000 0.000 0.208 -1 L C 1.628 178.627 176.870 0.216 0.000 1.073 -1 L CA 2.319 57.273 54.840 0.190 0.000 0.745 -1 L CB -1.384 40.742 42.059 0.111 0.000 0.894 -1 L HN 0.247 nan 8.230 nan 0.000 0.432 0 G N -0.744 108.114 108.800 0.096 0.000 2.622 0 G HA2 -0.470 3.490 3.960 0.000 0.000 0.307 0 G HA3 -0.470 3.490 3.960 0.000 0.000 0.307 0 G C 0.691 175.578 174.900 -0.021 0.000 1.226 0 G CA 1.293 46.393 45.100 0.001 0.000 0.997 0 G HN 1.155 nan 8.290 nan 0.000 0.551 1 S N -0.420 115.211 115.700 -0.116 0.000 2.602 1 S HA 0.353 4.823 4.470 0.000 0.000 0.240 1 S C 0.350 174.925 174.600 -0.041 0.000 0.992 1 S CA 0.105 58.252 58.200 -0.088 0.000 0.971 1 S CB -0.087 63.036 63.200 -0.128 0.000 0.855 1 S HN 0.578 nan 8.310 nan 0.000 0.481 2 W N 1.263 122.567 121.300 0.007 0.000 2.181 2 W HA 0.440 5.100 4.660 0.000 0.000 0.335 2 W C -0.327 176.178 176.519 -0.023 0.000 1.310 2 W CA -0.701 56.643 57.345 -0.001 0.000 1.226 2 W CB 0.750 30.207 29.460 -0.006 0.000 1.155 2 W HN -0.026 nan 8.180 nan 0.000 0.565 3 V N 5.992 126.073 119.914 0.279 0.000 2.398 3 V HA 0.414 4.534 4.120 0.000 0.000 0.282 3 V C -0.339 175.789 176.094 0.057 0.000 1.014 3 V CA -0.766 61.600 62.300 0.110 0.000 0.838 3 V CB 0.481 32.335 31.823 0.050 0.000 1.018 3 V HN 0.342 nan 8.190 nan 0.000 0.432 4 I N 6.432 127.006 120.570 0.005 0.000 2.607 4 I HA 0.541 4.711 4.170 0.000 0.000 0.290 4 I C -2.320 173.757 176.117 -0.067 0.000 1.129 4 I CA -1.553 59.706 61.300 -0.069 0.000 1.042 4 I CB 2.992 40.898 38.000 -0.157 0.000 1.242 4 I HN 0.454 nan 8.210 nan 0.000 0.421 5 P HA 0.460 nan 4.420 nan 0.000 0.281 5 P C -2.699 174.561 177.300 -0.066 0.000 1.264 5 P CA -1.670 61.399 63.100 -0.052 0.000 0.824 5 P CB -0.141 31.538 31.700 -0.036 0.000 1.092 6 P HA 0.194 nan 4.420 nan 0.000 0.268 6 P C -0.594 176.673 177.300 -0.054 0.000 1.205 6 P CA 0.363 63.427 63.100 -0.060 0.000 0.771 6 P CB 0.544 32.218 31.700 -0.043 0.000 0.858 7 I N 2.116 122.645 120.570 -0.069 0.000 2.382 7 I HA 0.251 4.421 4.170 0.000 0.000 0.286 7 I C 0.257 176.351 176.117 -0.038 0.000 1.002 7 I CA -0.266 60.998 61.300 -0.059 0.000 1.135 7 I CB 1.632 39.566 38.000 -0.110 0.000 1.288 7 I HN 0.357 nan 8.210 nan 0.000 0.448 8 S N 4.738 120.438 115.700 -0.001 0.000 2.541 8 S HA 0.665 5.135 4.470 0.000 0.000 0.280 8 S C -1.044 173.590 174.600 0.056 0.000 1.112 8 S CA -0.770 57.446 58.200 0.026 0.000 0.925 8 S CB 1.950 65.162 63.200 0.020 0.000 1.067 8 S HN 0.696 nan 8.310 nan 0.000 0.479 9 C N 3.625 122.979 119.300 0.090 0.000 2.431 9 C HA 0.740 5.200 4.460 0.000 0.000 0.321 9 C C -2.919 172.134 174.990 0.105 0.000 1.202 9 C CA -1.576 57.508 59.018 0.111 0.000 1.398 9 C CB 0.827 28.669 27.740 0.171 0.000 2.047 9 C HN 0.807 nan 8.230 nan 0.000 0.465 10 P HA 0.161 nan 4.420 nan 0.000 0.269 10 P C -0.572 176.783 177.300 0.091 0.000 1.209 10 P CA 0.380 63.524 63.100 0.074 0.000 0.776 10 P CB 0.426 32.159 31.700 0.054 0.000 0.876 11 E N 1.899 122.149 120.200 0.082 0.000 2.371 11 E HA 0.129 4.479 4.350 0.000 0.000 0.257 11 E C -0.122 176.525 176.600 0.077 0.000 1.134 11 E CA -0.688 55.762 56.400 0.084 0.000 0.919 11 E CB -0.152 29.588 29.700 0.068 0.000 1.025 11 E HN 0.250 nan 8.360 nan 0.000 0.438 12 N N 0.293 119.040 118.700 0.079 0.000 2.747 12 N HA -0.156 4.584 4.740 0.000 0.000 0.249 12 N C -0.955 174.620 175.510 0.109 0.000 1.107 12 N CA 1.107 54.205 53.050 0.080 0.000 0.707 12 N CB -1.190 37.329 38.487 0.053 0.000 1.054 12 N HN 0.618 nan 8.380 nan 0.000 0.555 13 E N 0.984 121.279 120.200 0.158 0.000 2.415 13 E HA 0.051 4.401 4.350 0.000 0.000 0.262 13 E C 0.660 177.360 176.600 0.167 0.000 1.038 13 E CA 0.319 56.806 56.400 0.145 0.000 0.921 13 E CB 0.881 30.672 29.700 0.152 0.000 0.950 13 E HN 0.198 nan 8.360 nan 0.000 0.438 14 K N 0.775 121.184 120.400 0.016 0.000 2.237 14 K HA 0.259 4.579 4.320 0.000 0.000 0.270 14 K C 0.659 177.095 176.600 -0.272 0.000 1.015 14 K CA -0.365 55.903 56.287 -0.031 0.000 0.949 14 K CB 0.802 33.270 32.500 -0.054 0.000 0.976 14 K HN 0.532 nan 8.250 nan 0.000 0.472 15 G N 2.318 110.979 108.800 -0.232 0.000 2.583 15 G HA2 0.143 4.103 3.960 0.000 0.000 0.275 15 G HA3 0.143 4.103 3.960 0.000 0.000 0.275 15 G C -1.986 172.709 174.900 -0.342 0.000 1.342 15 G CA -0.773 44.020 45.100 -0.511 0.000 1.030 15 G HN 0.452 nan 8.290 nan 0.000 0.520 16 P HA 0.344 nan 4.420 nan 0.000 0.275 16 P C -1.196 175.876 177.300 -0.381 0.000 1.227 16 P CA -0.201 62.767 63.100 -0.220 0.000 0.781 16 P CB 0.861 32.489 31.700 -0.119 0.000 0.906 17 F N 2.837 122.758 119.950 -0.048 0.000 2.399 17 F HA 0.407 4.934 4.527 0.000 0.000 0.328 17 F C -1.283 174.485 175.800 -0.054 0.000 1.084 17 F CA -1.817 56.149 58.000 -0.056 0.000 1.053 17 F CB 0.191 39.155 39.000 -0.059 0.000 1.209 17 F HN 0.247 nan 8.300 nan 0.000 0.502 18 P HA 0.223 nan 4.420 nan 0.000 0.278 18 P C -1.091 176.210 177.300 0.001 0.000 1.238 18 P CA -0.609 62.581 63.100 0.150 0.000 0.794 18 P CB 1.037 32.786 31.700 0.082 0.000 0.955 19 K N 2.250 122.652 120.400 0.004 0.000 2.159 19 K HA 0.324 4.644 4.320 0.000 0.000 0.266 19 K C -0.252 176.327 176.600 -0.034 0.000 0.975 19 K CA -0.775 55.451 56.287 -0.102 0.000 0.865 19 K CB 0.582 32.983 32.500 -0.165 0.000 1.087 19 K HN 0.340 nan 8.250 nan 0.000 0.446 20 N N 3.734 122.371 118.700 -0.105 0.000 2.497 20 N HA 0.125 4.865 4.740 0.000 0.000 0.271 20 N C 0.968 176.521 175.510 0.072 0.000 1.142 20 N CA 0.016 53.036 53.050 -0.049 0.000 0.965 20 N CB 0.842 39.114 38.487 -0.358 0.000 1.077 20 N HN 0.429 nan 8.380 nan 0.000 0.462 21 L N 1.218 122.547 121.223 0.177 0.000 2.296 21 L HA 0.253 4.593 4.340 0.000 0.000 0.193 21 L C 0.705 177.689 176.870 0.190 0.000 1.123 21 L CA 0.453 55.386 54.840 0.155 0.000 0.805 21 L CB -0.113 42.033 42.059 0.145 0.000 1.004 21 L HN 0.402 nan 8.230 nan 0.000 0.478 22 V N -3.225 116.822 119.914 0.221 0.000 3.188 22 V HA 0.399 4.519 4.120 0.000 0.000 0.305 22 V C -1.162 174.965 176.094 0.055 0.000 1.232 22 V CA -0.852 61.538 62.300 0.150 0.000 1.043 22 V CB 1.892 33.723 31.823 0.014 0.000 1.068 22 V HN 0.252 nan 8.190 nan 0.000 0.439 23 Q N 1.556 121.188 119.800 -0.280 0.000 2.431 23 Q HA 0.577 4.917 4.340 0.000 0.000 0.249 23 Q C -0.840 174.914 176.000 -0.410 0.000 1.025 23 Q CA -0.600 54.802 55.803 -0.669 0.000 0.835 23 Q CB 1.099 29.063 28.738 -1.290 0.000 1.207 23 Q HN 0.791 nan 8.270 nan 0.000 0.490 24 I N 3.872 124.233 120.570 -0.348 0.000 2.648 24 I HA 0.030 4.200 4.170 0.000 0.000 0.284 24 I C -0.091 175.767 176.117 -0.431 0.000 1.153 24 I CA 0.775 61.893 61.300 -0.303 0.000 1.426 24 I CB 0.527 38.367 38.000 -0.265 0.000 1.381 24 I HN 0.482 nan 8.210 nan 0.000 0.571 25 K N 3.932 124.236 120.400 -0.160 0.000 2.469 25 K HA 0.497 4.817 4.320 0.000 0.000 0.254 25 K C -1.161 175.554 176.600 0.190 0.000 0.939 25 K CA -0.661 55.583 56.287 -0.072 0.000 0.812 25 K CB 2.169 34.632 32.500 -0.062 0.000 1.301 25 K HN 0.466 nan 8.250 nan 0.000 0.433 26 S N 1.090 116.907 115.700 0.196 0.000 2.561 26 S HA 0.259 4.729 4.470 0.000 0.000 0.303 26 S C -0.256 174.324 174.600 -0.034 0.000 1.110 26 S CA -0.745 57.440 58.200 -0.026 0.000 1.034 26 S CB 0.625 63.655 63.200 -0.284 0.000 1.010 26 S HN 0.687 nan 8.310 nan 0.000 0.482 27 N N 3.115 121.777 118.700 -0.063 0.000 2.571 27 N HA 0.021 4.761 4.740 0.000 0.000 0.189 27 N C 1.228 176.684 175.510 -0.090 0.000 1.154 27 N CA -0.029 52.986 53.050 -0.059 0.000 0.907 27 N CB 0.164 38.627 38.487 -0.040 0.000 0.977 27 N HN 0.443 nan 8.380 nan 0.000 0.449 28 K N 1.188 121.505 120.400 -0.139 0.000 2.362 28 K HA -0.125 4.195 4.320 0.000 0.000 0.200 28 K C 1.104 177.622 176.600 -0.137 0.000 1.046 28 K CA 0.829 57.027 56.287 -0.149 0.000 0.952 28 K CB -0.214 32.167 32.500 -0.199 0.000 0.753 28 K HN 0.470 nan 8.250 nan 0.000 0.466 29 D N 0.833 121.160 120.400 -0.121 0.000 2.311 29 D HA -0.178 4.462 4.640 0.000 0.000 0.212 29 D C 1.197 177.446 176.300 -0.086 0.000 0.972 29 D CA 1.041 54.974 54.000 -0.111 0.000 0.887 29 D CB 0.025 40.787 40.800 -0.064 0.000 0.915 29 D HN -0.054 nan 8.370 nan 0.000 0.497 30 K N 0.148 120.505 120.400 -0.072 0.000 2.366 30 K HA 0.003 4.323 4.320 0.000 0.000 0.198 30 K C 1.578 178.142 176.600 -0.061 0.000 1.044 30 K CA 0.505 56.758 56.287 -0.057 0.000 0.973 30 K CB 0.160 32.632 32.500 -0.047 0.000 0.767 30 K HN 0.486 nan 8.250 nan 0.000 0.475 31 E N -0.193 119.962 120.200 -0.075 0.000 2.415 31 E HA 0.108 4.458 4.350 0.000 0.000 0.197 31 E C 0.675 177.227 176.600 -0.080 0.000 1.007 31 E CA 0.030 56.387 56.400 -0.072 0.000 0.890 31 E CB 0.744 30.400 29.700 -0.074 0.000 0.891 31 E HN 0.226 nan 8.360 nan 0.000 0.496 32 G N 1.641 110.379 108.800 -0.103 0.000 2.321 32 G HA2 0.039 3.999 3.960 0.000 0.000 0.298 32 G HA3 0.039 3.999 3.960 0.000 0.000 0.298 32 G C -1.582 173.207 174.900 -0.184 0.000 1.385 32 G CA -1.097 43.930 45.100 -0.121 0.000 0.856 32 G HN 0.002 nan 8.290 nan 0.000 0.584 33 K N -0.094 120.169 120.400 -0.228 0.000 2.401 33 K HA 0.536 4.856 4.320 0.000 0.000 0.278 33 K C -0.572 175.662 176.600 -0.611 0.000 1.018 33 K CA -0.287 55.770 56.287 -0.384 0.000 0.981 33 K CB 1.690 33.961 32.500 -0.383 0.000 0.933 33 K HN 0.329 nan 8.250 nan 0.000 0.477 34 V N 3.454 122.950 119.914 -0.697 0.000 2.769 34 V HA 0.457 4.577 4.120 0.000 0.000 0.312 34 V C -1.085 174.427 176.094 -0.969 0.000 1.061 34 V CA -0.890 60.953 62.300 -0.761 0.000 0.931 34 V CB 1.222 32.696 31.823 -0.581 0.000 1.010 34 V HN 0.618 nan 8.190 nan 0.000 0.433 35 F N 2.910 122.616 119.950 -0.406 0.000 2.493 35 F HA 0.648 5.175 4.527 0.000 0.000 0.329 35 F C -0.430 175.184 175.800 -0.310 0.000 1.126 35 F CA -1.036 56.799 58.000 -0.274 0.000 0.937 35 F CB 1.280 40.217 39.000 -0.105 0.000 1.146 35 F HN 0.320 nan 8.300 nan 0.000 0.442 36 Y N 1.050 121.520 120.300 0.283 0.000 2.334 36 Y HA 0.627 5.177 4.550 -0.000 0.000 0.328 36 Y C 0.409 176.456 175.900 0.245 0.000 1.130 36 Y CA -0.735 57.521 58.100 0.260 0.000 1.163 36 Y CB 1.884 40.477 38.460 0.221 0.000 1.207 36 Y HN 0.583 nan 8.280 nan 0.000 0.471 37 S N 2.866 118.829 115.700 0.438 0.000 2.607 37 S HA 0.868 5.338 4.470 0.000 0.000 0.273 37 S C -1.149 173.686 174.600 0.391 0.000 1.148 37 S CA -0.983 57.414 58.200 0.329 0.000 0.833 37 S CB 1.633 64.960 63.200 0.211 0.000 1.130 37 S HN 0.692 nan 8.310 nan 0.000 0.470 38 I N -0.666 120.089 120.570 0.308 0.000 2.647 38 I HA 0.873 5.043 4.170 0.000 0.000 0.295 38 I C -0.567 175.724 176.117 0.290 0.000 1.078 38 I CA -0.717 60.769 61.300 0.310 0.000 1.048 38 I CB 2.260 40.369 38.000 0.181 0.000 1.239 38 I HN 0.889 nan 8.210 nan 0.000 0.421 39 T N 1.074 115.846 114.554 0.363 0.000 2.887 39 T HA 0.953 5.303 4.350 0.000 0.000 0.292 39 T C 0.154 175.058 174.700 0.340 0.000 1.087 39 T CA -0.274 62.013 62.100 0.312 0.000 1.009 39 T CB 1.449 70.516 68.868 0.332 0.000 1.203 39 T HN 2.066 nan 8.240 nan 0.000 0.518 40 G N 0.487 109.458 108.800 0.286 0.000 2.526 40 G HA2 0.045 4.005 3.960 0.000 0.000 0.250 40 G HA3 0.045 4.005 3.960 0.000 0.000 0.250 40 G C -0.803 174.226 174.900 0.215 0.000 1.289 40 G CA -0.521 44.752 45.100 0.288 0.000 0.947 40 G HN 0.958 nan 8.290 nan 0.000 0.517 41 Q N 0.739 120.663 119.800 0.206 0.000 2.244 41 Q HA 0.447 4.787 4.340 0.000 0.000 0.278 41 Q C 1.425 177.637 176.000 0.353 0.000 1.093 41 Q CA 2.514 58.452 55.803 0.226 0.000 0.916 41 Q CB 0.142 28.984 28.738 0.172 0.000 1.159 41 Q HN 2.471 nan 8.270 nan 0.000 0.384 42 G N 1.991 111.003 108.800 0.355 0.000 2.175 42 G HA2 -0.289 3.671 3.960 0.000 0.000 0.244 42 G HA3 -0.289 3.671 3.960 0.000 0.000 0.244 42 G C 0.428 175.493 174.900 0.275 0.000 0.982 42 G CA 0.407 45.733 45.100 0.375 0.000 0.641 42 G HN 0.846 nan 8.290 nan 0.000 0.527 43 A N 0.437 123.391 122.820 0.223 0.000 2.083 43 A HA 0.563 4.883 4.320 0.000 0.000 0.210 43 A C 1.599 179.264 177.584 0.134 0.000 2.137 43 A CA 1.548 53.693 52.037 0.181 0.000 1.008 43 A CB -0.073 19.038 19.000 0.186 0.000 1.306 43 A HN 0.729 nan 8.150 nan 0.000 0.632 44 D N -0.108 120.372 120.400 0.133 0.000 2.433 44 D HA 0.115 4.755 4.640 0.000 0.000 0.211 44 D C 0.482 176.837 176.300 0.091 0.000 1.114 44 D CA 0.967 55.026 54.000 0.098 0.000 0.837 44 D CB -0.257 40.594 40.800 0.085 0.000 0.984 44 D HN 0.409 nan 8.370 nan 0.000 0.505 45 T N -3.033 111.588 114.554 0.112 0.000 2.908 45 T HA 0.628 4.978 4.350 0.000 0.000 0.290 45 T C -3.059 171.706 174.700 0.108 0.000 1.034 45 T CA -2.297 59.863 62.100 0.100 0.000 1.010 45 T CB 2.128 71.058 68.868 0.102 0.000 1.068 45 T HN -0.334 nan 8.240 nan 0.000 0.481 46 P HA 0.184 nan 4.420 nan 0.000 0.265 46 P C -2.412 174.960 177.300 0.121 0.000 1.193 46 P CA -0.872 62.278 63.100 0.085 0.000 0.765 46 P CB -0.251 31.483 31.700 0.058 0.000 0.823 47 P HA 0.008 nan 4.420 nan 0.000 0.281 47 P C -0.296 177.057 177.300 0.089 0.000 1.286 47 P CA -0.084 63.077 63.100 0.100 0.000 0.772 47 P CB 0.292 32.055 31.700 0.105 0.000 0.862 48 V N 0.797 120.747 119.914 0.060 0.000 2.655 48 V HA 0.421 4.541 4.120 0.000 0.000 0.300 48 V C 1.399 177.506 176.094 0.023 0.000 1.044 48 V CA 0.556 62.888 62.300 0.054 0.000 1.095 48 V CB -0.491 31.358 31.823 0.044 0.000 0.952 48 V HN 0.929 nan 8.190 nan 0.000 0.485 49 G N 2.338 111.157 108.800 0.031 0.000 2.155 49 G HA2 -0.230 3.730 3.960 0.000 0.000 0.257 49 G HA3 -0.230 3.730 3.960 0.000 0.000 0.257 49 G C 0.423 175.267 174.900 -0.094 0.000 0.983 49 G CA 0.362 45.460 45.100 -0.004 0.000 0.676 49 G HN 1.229 nan 8.290 nan 0.000 0.528 50 V N -1.052 118.763 119.914 -0.164 0.000 2.407 50 V HA 0.125 4.245 4.120 0.000 0.000 0.248 50 V C 1.236 176.893 176.094 -0.728 0.000 1.055 50 V CA 1.856 63.876 62.300 -0.467 0.000 1.049 50 V CB -0.387 31.092 31.823 -0.573 0.000 0.662 50 V HN 0.353 nan 8.190 nan 0.000 0.455 51 F N -0.097 119.788 119.950 -0.108 0.000 2.495 51 F HA 0.696 5.223 4.527 0.000 0.000 0.327 51 F C -0.057 175.738 175.800 -0.008 0.000 1.103 51 F CA -1.174 56.783 58.000 -0.072 0.000 0.949 51 F CB 1.383 40.315 39.000 -0.112 0.000 1.142 51 F HN -0.066 nan 8.300 nan 0.000 0.457 52 I N 1.184 121.863 120.570 0.181 0.000 2.934 52 I HA 0.727 4.897 4.170 0.000 0.000 0.306 52 I C -1.637 174.582 176.117 0.171 0.000 1.110 52 I CA -1.021 60.367 61.300 0.148 0.000 1.019 52 I CB 2.727 40.787 38.000 0.099 0.000 1.227 52 I HN 0.631 nan 8.210 nan 0.000 0.434 53 I N 2.347 123.019 120.570 0.170 0.000 2.608 53 I HA 0.368 4.538 4.170 0.000 0.000 0.295 53 I C -0.454 175.785 176.117 0.203 0.000 1.049 53 I CA -0.442 60.972 61.300 0.190 0.000 1.063 53 I CB 2.180 40.293 38.000 0.188 0.000 1.248 53 I HN 0.809 nan 8.210 nan 0.000 0.424 54 E N 6.555 126.895 120.200 0.234 0.000 2.180 54 E HA 0.140 4.490 4.350 0.000 0.000 0.283 54 E C 0.960 177.726 176.600 0.276 0.000 1.061 54 E CA -0.182 56.361 56.400 0.240 0.000 0.861 54 E CB 0.929 30.799 29.700 0.283 0.000 1.056 54 E HN 0.576 nan 8.360 nan 0.000 0.407 55 R N 3.719 124.375 120.500 0.260 0.000 2.096 55 R HA -0.211 4.129 4.340 0.000 0.000 0.240 55 R C 1.782 178.321 176.300 0.399 0.000 1.139 55 R CA 2.294 58.586 56.100 0.320 0.000 0.952 55 R CB 0.006 30.446 30.300 0.233 0.000 0.854 55 R HN 0.696 nan 8.270 nan 0.000 0.436 56 E N -0.786 119.612 120.200 0.330 0.000 2.112 56 E HA -0.113 4.237 4.350 0.000 0.000 0.190 56 E C 1.491 178.248 176.600 0.261 0.000 0.979 56 E CA 1.703 58.273 56.400 0.285 0.000 0.814 56 E CB -0.204 29.633 29.700 0.228 0.000 0.762 56 E HN 0.484 nan 8.360 nan 0.000 0.460 57 T N -3.695 111.013 114.554 0.256 0.000 3.014 57 T HA 0.381 4.731 4.350 0.000 0.000 0.250 57 T C 1.585 176.245 174.700 -0.068 0.000 1.060 57 T CA 0.579 62.757 62.100 0.130 0.000 1.040 57 T CB 0.379 69.377 68.868 0.217 0.000 0.971 57 T HN 0.369 nan 8.240 nan 0.000 0.497 58 G N 0.885 109.698 108.800 0.023 0.000 2.168 58 G HA2 -0.254 3.706 3.960 0.000 0.000 0.263 58 G HA3 -0.254 3.706 3.960 0.000 0.000 0.263 58 G C -0.069 174.698 174.900 -0.223 0.000 0.977 58 G CA -0.129 44.770 45.100 -0.334 0.000 0.659 58 G HN 0.661 nan 8.290 nan 0.000 0.533 59 W N -0.096 121.202 121.300 -0.003 0.000 2.565 59 W HA 0.528 5.188 4.660 -0.000 0.000 0.325 59 W C 0.700 177.233 176.519 0.022 0.000 1.408 59 W CA -0.898 56.449 57.345 0.004 0.000 1.350 59 W CB 0.422 29.898 29.460 0.027 0.000 1.426 59 W HN 0.212 nan 8.180 nan 0.000 0.538 60 L N 6.227 127.619 121.223 0.282 0.000 2.281 60 L HA 0.317 4.657 4.340 0.000 0.000 0.285 60 L C -0.399 176.619 176.870 0.246 0.000 1.074 60 L CA -0.136 54.825 54.840 0.201 0.000 0.817 60 L CB -0.040 42.075 42.059 0.094 0.000 1.168 60 L HN 0.308 nan 8.230 nan 0.000 0.434 61 K N 3.761 124.295 120.400 0.223 0.000 2.340 61 K HA 0.661 4.981 4.320 0.000 0.000 0.244 61 K C -1.548 175.159 176.600 0.179 0.000 0.973 61 K CA -0.995 55.398 56.287 0.177 0.000 0.828 61 K CB 2.678 35.248 32.500 0.115 0.000 1.226 61 K HN 0.370 nan 8.250 nan 0.000 0.437 62 V N 1.916 121.899 119.914 0.116 0.000 2.435 62 V HA 0.190 4.310 4.120 0.000 0.000 0.290 62 V C 0.739 176.844 176.094 0.019 0.000 1.030 62 V CA -0.110 62.152 62.300 -0.064 0.000 0.881 62 V CB 1.434 33.235 31.823 -0.037 0.000 0.983 62 V HN 1.015 nan 8.190 nan 0.000 0.445 63 T N 2.290 116.750 114.554 -0.156 0.000 3.044 63 T HA 0.304 4.654 4.350 0.000 0.000 0.250 63 T C 0.249 174.744 174.700 -0.342 0.000 1.081 63 T CA 0.616 62.653 62.100 -0.106 0.000 1.040 63 T CB -0.161 68.632 68.868 -0.126 0.000 0.962 63 T HN 0.867 nan 8.240 nan 0.000 0.506 64 E N 0.019 119.841 120.200 -0.630 0.000 2.423 64 E HA 0.534 4.884 4.350 0.000 0.000 0.280 64 E C -3.429 172.594 176.600 -0.962 0.000 1.030 64 E CA -2.805 52.953 56.400 -1.071 0.000 0.812 64 E CB 0.512 29.885 29.700 -0.545 0.000 1.313 64 E HN -0.077 nan 8.360 nan 0.000 0.456 65 P HA 0.104 nan 4.420 nan 0.000 0.269 65 P C -0.680 176.535 177.300 -0.141 0.000 1.209 65 P CA 0.011 62.965 63.100 -0.244 0.000 0.776 65 P CB 0.448 32.083 31.700 -0.108 0.000 0.876 66 L N 1.898 123.115 121.223 -0.011 0.000 2.358 66 L HA 0.552 4.892 4.340 0.000 0.000 0.268 66 L C 0.251 177.156 176.870 0.059 0.000 1.032 66 L CA -0.429 54.438 54.840 0.045 0.000 0.805 66 L CB 1.036 43.170 42.059 0.125 0.000 1.253 66 L HN 0.295 nan 8.230 nan 0.000 0.452 67 D N -0.015 120.430 120.400 0.074 0.000 2.402 67 D HA 0.193 4.833 4.640 0.000 0.000 0.252 67 D C 0.637 176.969 176.300 0.054 0.000 1.294 67 D CA -0.525 53.505 54.000 0.050 0.000 0.948 67 D CB 1.258 42.073 40.800 0.026 0.000 1.202 67 D HN 0.418 nan 8.370 nan 0.000 0.561 68 R N 2.239 122.771 120.500 0.053 0.000 2.133 68 R HA -0.212 4.128 4.340 0.000 0.000 0.247 68 R C 0.821 177.126 176.300 0.009 0.000 1.151 68 R CA 1.893 58.016 56.100 0.037 0.000 0.971 68 R CB 0.297 30.618 30.300 0.034 0.000 0.866 68 R HN 0.328 nan 8.270 nan 0.000 0.447 69 E N -0.636 119.569 120.200 0.008 0.000 2.274 69 E HA -0.125 4.225 4.350 0.000 0.000 0.194 69 E C 1.852 178.446 176.600 -0.010 0.000 0.996 69 E CA 0.933 57.332 56.400 -0.002 0.000 0.840 69 E CB -0.025 29.676 29.700 0.001 0.000 0.772 69 E HN 0.304 nan 8.360 nan 0.000 0.491 70 R N -0.169 120.327 120.500 -0.007 0.000 2.064 70 R HA 0.200 4.540 4.340 0.000 0.000 0.221 70 R C -0.020 176.253 176.300 -0.045 0.000 1.136 70 R CA 0.725 56.816 56.100 -0.015 0.000 0.980 70 R CB 0.420 30.720 30.300 0.001 0.000 0.876 70 R HN 0.048 nan 8.270 nan 0.000 0.437 71 I N 0.108 120.641 120.570 -0.062 0.000 2.512 71 I HA 0.258 4.428 4.170 0.000 0.000 0.287 71 I C -0.025 175.998 176.117 -0.157 0.000 1.069 71 I CA -0.513 60.673 61.300 -0.190 0.000 1.056 71 I CB 2.238 39.994 38.000 -0.407 0.000 1.229 71 I HN 0.163 nan 8.210 nan 0.000 0.429 72 A N 3.572 126.306 122.820 -0.145 0.000 2.095 72 A HA 0.308 4.628 4.320 0.000 0.000 0.212 72 A C 0.788 178.336 177.584 -0.060 0.000 1.162 72 A CA 0.799 52.798 52.037 -0.063 0.000 0.753 72 A CB 0.314 19.288 19.000 -0.043 0.000 0.840 72 A HN 0.606 nan 8.150 nan 0.000 0.468 73 T N -0.694 113.757 114.554 -0.172 0.000 3.172 73 T HA 0.520 4.870 4.350 0.000 0.000 0.320 73 T C -1.886 172.685 174.700 -0.214 0.000 1.085 73 T CA -0.263 61.775 62.100 -0.103 0.000 1.052 73 T CB 0.788 69.613 68.868 -0.072 0.000 1.107 73 T HN 0.149 nan 8.240 nan 0.000 0.458 74 Y N 1.333 121.606 120.300 -0.045 0.000 2.352 74 Y HA 0.497 5.047 4.550 0.000 0.000 0.339 74 Y C 0.889 176.696 175.900 -0.155 0.000 0.992 74 Y CA -0.797 57.268 58.100 -0.059 0.000 1.100 74 Y CB 1.742 40.174 38.460 -0.047 0.000 1.192 74 Y HN 0.417 nan 8.280 nan 0.000 0.458 75 T N 6.089 120.645 114.554 0.004 0.000 2.853 75 T HA 0.519 4.869 4.350 0.000 0.000 0.317 75 T C -0.346 174.249 174.700 -0.176 0.000 1.059 75 T CA -0.626 61.389 62.100 -0.142 0.000 0.954 75 T CB -0.419 68.385 68.868 -0.106 0.000 0.994 75 T HN 0.557 nan 8.240 nan 0.000 0.479 76 L N 0.072 121.100 121.223 -0.326 0.000 2.341 76 L HA 0.990 5.330 4.340 0.000 0.000 0.267 76 L C -1.308 175.153 176.870 -0.681 0.000 1.022 76 L CA -1.131 53.558 54.840 -0.252 0.000 0.844 76 L CB 1.295 43.267 42.059 -0.146 0.000 1.436 76 L HN 0.301 nan 8.230 nan 0.000 0.483 77 F N -0.295 119.609 119.950 -0.076 0.000 2.561 77 F HA 0.567 5.094 4.527 -0.000 0.000 0.313 77 F C -0.103 175.556 175.800 -0.235 0.000 1.126 77 F CA -0.506 57.384 58.000 -0.184 0.000 0.918 77 F CB 2.326 41.237 39.000 -0.150 0.000 1.199 77 F HN 0.642 nan 8.300 nan 0.000 0.444 78 S N 2.186 117.740 115.700 -0.244 0.000 2.578 78 S HA 0.635 5.105 4.470 0.000 0.000 0.283 78 S C -1.058 173.457 174.600 -0.141 0.000 1.195 78 S CA -0.635 57.449 58.200 -0.194 0.000 1.050 78 S CB 1.047 63.961 63.200 -0.478 0.000 1.012 78 S HN 0.647 nan 8.310 nan 0.000 0.511 79 H N 0.274 119.600 119.070 0.428 0.000 2.768 79 H HA 0.717 5.273 4.556 0.000 0.000 0.371 79 H C -0.825 174.826 175.328 0.539 0.000 1.151 79 H CA -0.836 55.504 56.048 0.487 0.000 1.165 79 H CB 2.144 32.073 29.762 0.279 0.000 1.722 79 H HN 0.926 nan 8.280 nan 0.000 0.543 80 A N 2.243 125.318 122.820 0.426 0.000 2.353 80 A HA 0.532 4.852 4.320 0.000 0.000 0.299 80 A C -0.537 177.050 177.584 0.005 0.000 1.089 80 A CA -0.674 51.402 52.037 0.066 0.000 0.736 80 A CB 0.863 19.716 19.000 -0.245 0.000 1.195 80 A HN 0.437 nan 8.150 nan 0.000 0.447 81 V N 1.204 121.117 119.914 -0.001 0.000 2.735 81 V HA 0.893 5.013 4.120 0.000 0.000 0.310 81 V C 0.234 176.329 176.094 0.002 0.000 1.061 81 V CA -0.100 62.223 62.300 0.039 0.000 0.913 81 V CB 1.216 33.108 31.823 0.116 0.000 1.005 81 V HN 1.367 nan 8.190 nan 0.000 0.428 82 S N 2.706 118.393 115.700 -0.021 0.000 2.634 82 S HA 0.249 4.719 4.470 0.000 0.000 0.261 82 S C 1.352 176.002 174.600 0.084 0.000 1.271 82 S CA 0.181 58.337 58.200 -0.074 0.000 0.985 82 S CB 1.100 64.260 63.200 -0.067 0.000 0.968 82 S HN 2.005 nan 8.310 nan 0.000 0.568 83 S N 0.366 116.080 115.700 0.023 0.000 2.555 83 S HA -0.001 4.469 4.470 0.000 0.000 0.230 83 S C 0.700 175.382 174.600 0.137 0.000 0.978 83 S CA 0.273 58.613 58.200 0.233 0.000 0.934 83 S CB -0.687 62.587 63.200 0.122 0.000 0.766 83 S HN 0.706 nan 8.310 nan 0.000 0.533 84 N N 1.321 120.060 118.700 0.065 0.000 2.295 84 N HA 0.256 4.996 4.740 0.000 0.000 0.221 84 N C 1.106 176.638 175.510 0.036 0.000 1.129 84 N CA 0.586 53.659 53.050 0.038 0.000 0.836 84 N CB 0.360 38.854 38.487 0.012 0.000 1.040 84 N HN 0.623 nan 8.380 nan 0.000 0.494 85 G N 0.688 109.523 108.800 0.059 0.000 2.155 85 G HA2 -0.301 3.659 3.960 0.000 0.000 0.257 85 G HA3 -0.301 3.659 3.960 0.000 0.000 0.257 85 G C -0.229 174.691 174.900 0.033 0.000 0.983 85 G CA 0.072 45.199 45.100 0.046 0.000 0.676 85 G HN 0.469 nan 8.290 nan 0.000 0.528 86 N N 0.266 118.982 118.700 0.026 0.000 2.405 86 N HA 0.663 5.403 4.740 0.000 0.000 0.299 86 N C 0.234 175.751 175.510 0.013 0.000 1.075 86 N CA -0.150 52.908 53.050 0.014 0.000 0.884 86 N CB 1.514 40.001 38.487 -0.000 0.000 1.194 86 N HN 0.527 nan 8.380 nan 0.000 0.491 87 A N 0.704 123.537 122.820 0.022 0.000 2.488 87 A HA 0.160 4.480 4.320 0.000 0.000 0.249 87 A C 1.193 178.766 177.584 -0.018 0.000 1.083 87 A CA -0.449 51.605 52.037 0.028 0.000 0.768 87 A CB -0.167 18.872 19.000 0.066 0.000 1.017 87 A HN 0.734 nan 8.150 nan 0.000 0.496 88 V N -1.046 118.828 119.914 -0.065 0.000 3.650 88 V HA 0.303 4.423 4.120 0.000 0.000 0.271 88 V C 0.252 176.239 176.094 -0.178 0.000 1.281 88 V CA 0.457 62.682 62.300 -0.124 0.000 1.120 88 V CB -0.572 31.153 31.823 -0.163 0.000 0.856 88 V HN 0.686 nan 8.190 nan 0.000 0.443 89 E N 0.402 120.505 120.200 -0.161 0.000 2.408 89 E HA 0.448 4.798 4.350 0.000 0.000 0.275 89 E C -1.699 174.941 176.600 0.067 0.000 0.935 89 E CA -0.581 55.717 56.400 -0.170 0.000 0.775 89 E CB 2.135 31.490 29.700 -0.575 0.000 1.277 89 E HN 0.297 nan 8.360 nan 0.000 0.455 90 D N 2.031 122.520 120.400 0.148 0.000 2.351 90 D HA 0.247 4.887 4.640 0.000 0.000 0.251 90 D C -2.351 174.157 176.300 0.345 0.000 1.137 90 D CA -1.107 53.013 54.000 0.200 0.000 0.879 90 D CB 0.498 41.391 40.800 0.155 0.000 1.181 90 D HN -0.124 nan 8.370 nan 0.000 0.448 91 P HA -0.003 nan 4.420 nan 0.000 0.262 91 P C -0.677 176.705 177.300 0.137 0.000 1.182 91 P CA -0.154 63.017 63.100 0.117 0.000 0.761 91 P CB 0.391 32.032 31.700 -0.099 0.000 0.795 92 M N 2.806 122.353 119.600 -0.089 0.000 2.180 92 M HA 0.210 4.690 4.480 0.000 0.000 0.350 92 M C -0.037 176.107 176.300 -0.260 0.000 1.125 92 M CA -0.699 54.440 55.300 -0.268 0.000 1.031 92 M CB 0.586 32.656 32.600 -0.883 0.000 1.623 92 M HN 0.237 nan 8.290 nan 0.000 0.451 93 E N 4.783 124.851 120.200 -0.219 0.000 2.344 93 E HA 0.291 4.641 4.350 0.000 0.000 0.270 93 E C -1.345 174.970 176.600 -0.475 0.000 1.021 93 E CA 0.035 56.077 56.400 -0.596 0.000 0.887 93 E CB 0.523 29.977 29.700 -0.412 0.000 0.997 93 E HN 0.745 nan 8.360 nan 0.000 0.429 94 I N 5.646 125.894 120.570 -0.537 0.000 2.418 94 I HA 0.189 4.359 4.170 0.000 0.000 0.287 94 I C -0.698 175.209 176.117 -0.351 0.000 1.008 94 I CA -0.859 60.207 61.300 -0.390 0.000 1.104 94 I CB 1.603 39.374 38.000 -0.382 0.000 1.264 94 I HN 0.421 nan 8.210 nan 0.000 0.438 95 L N 7.933 129.003 121.223 -0.255 0.000 2.265 95 L HA 0.555 4.895 4.340 0.000 0.000 0.289 95 L C -0.558 176.215 176.870 -0.161 0.000 1.033 95 L CA -0.326 54.401 54.840 -0.188 0.000 0.814 95 L CB 1.190 43.165 42.059 -0.139 0.000 1.203 95 L HN 0.532 nan 8.230 nan 0.000 0.423 96 I N 4.581 125.061 120.570 -0.150 0.000 2.321 96 I HA 0.207 4.377 4.170 0.000 0.000 0.291 96 I C 0.189 176.319 176.117 0.022 0.000 0.998 96 I CA -0.257 60.968 61.300 -0.124 0.000 1.227 96 I CB 1.735 39.534 38.000 -0.334 0.000 1.368 96 I HN 0.522 nan 8.210 nan 0.000 0.466 97 T N 5.877 120.445 114.554 0.024 0.000 2.795 97 T HA 0.368 4.718 4.350 0.000 0.000 0.282 97 T C -0.038 174.721 174.700 0.098 0.000 0.980 97 T CA -0.433 61.697 62.100 0.051 0.000 1.012 97 T CB 1.705 70.581 68.868 0.014 0.000 0.936 97 T HN 0.166 nan 8.240 nan 0.000 0.457 98 V N 4.705 124.694 119.914 0.124 0.000 2.432 98 V HA 0.480 4.600 4.120 0.000 0.000 0.275 98 V C 0.918 177.059 176.094 0.079 0.000 1.043 98 V CA -0.652 61.731 62.300 0.139 0.000 0.925 98 V CB 0.966 32.896 31.823 0.178 0.000 0.985 98 V HN 1.120 nan 8.190 nan 0.000 0.466 99 T N 0.744 115.340 114.554 0.070 0.000 2.919 99 T HA 0.555 4.905 4.350 0.000 0.000 0.282 99 T C -0.571 174.155 174.700 0.044 0.000 1.020 99 T CA -0.931 61.197 62.100 0.046 0.000 0.994 99 T CB 1.583 70.474 68.868 0.038 0.000 1.180 99 T HN 0.464 nan 8.240 nan 0.000 0.566 100 D N 1.015 121.435 120.400 0.032 0.000 2.304 100 D HA 0.619 5.259 4.640 0.000 0.000 0.247 100 D C 0.420 176.738 176.300 0.029 0.000 1.089 100 D CA 0.643 54.660 54.000 0.029 0.000 0.910 100 D CB 1.004 41.816 40.800 0.021 0.000 1.199 100 D HN 0.983 nan 8.370 nan 0.000 0.426 101 Q N 0.000 119.818 119.800 0.030 0.000 2.315 101 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 101 Q CA 0.000 nan 55.803 nan 0.000 1.022 101 Q CB 0.000 nan 28.738 nan 0.000 1.108 101 Q HN 0.000 nan 8.270 nan 0.000 0.481