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 2a68_1_E DATA FIRST_RESID 2 DATA SEQUENCE AEPGIDKLFG MVDSKYRLTV VVAKRAQQLL RHGFKNTVLE PEERPKMQTL DATA SEQUENCE EGLFDDPNAE TWAMKELLTG RLVFGENLVP EDRLQKEMER IYPGE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.579 177.584 -0.009 0.000 1.274 2 A CA 0.000 52.039 52.037 0.003 0.000 0.836 2 A CB 0.000 19.008 19.000 0.013 0.000 0.831 3 E N 0.705 120.893 120.200 -0.020 0.000 2.283 3 E HA 0.507 4.857 4.350 0.000 0.000 0.271 3 E C -2.472 174.103 176.600 -0.042 0.000 1.031 3 E CA -1.681 54.697 56.400 -0.036 0.000 0.868 3 E CB 0.212 29.877 29.700 -0.058 0.000 1.094 3 E HN 0.295 nan 8.360 nan 0.000 0.401 4 P HA 0.007 nan 4.420 nan 0.000 0.262 4 P C 0.347 177.612 177.300 -0.058 0.000 1.182 4 P CA 0.515 63.590 63.100 -0.042 0.000 0.761 4 P CB 0.194 31.870 31.700 -0.040 0.000 0.795 5 G N 3.588 112.363 108.800 -0.042 0.000 2.447 5 G HA2 -0.311 3.649 3.960 0.000 0.000 0.293 5 G HA3 -0.311 3.649 3.960 0.000 0.000 0.293 5 G C 0.939 175.791 174.900 -0.079 0.000 0.894 5 G CA 0.409 45.484 45.100 -0.041 0.000 1.066 5 G HN 0.615 nan 8.290 nan 0.000 0.503 6 I N -0.546 119.962 120.570 -0.104 0.000 2.335 6 I HA -0.081 4.089 4.170 0.000 0.000 0.251 6 I C 1.977 177.980 176.117 -0.190 0.000 1.129 6 I CA 2.227 63.379 61.300 -0.246 0.000 1.402 6 I CB -0.037 37.828 38.000 -0.225 0.000 1.069 6 I HN 0.272 nan 8.210 nan 0.000 0.424 7 D N 0.800 121.221 120.400 0.035 0.000 2.084 7 D HA -0.170 4.470 4.640 0.000 0.000 0.196 7 D C 2.156 178.529 176.300 0.122 0.000 0.985 7 D CA 1.436 55.541 54.000 0.175 0.000 0.826 7 D CB -0.335 40.540 40.800 0.125 0.000 0.978 7 D HN 0.350 nan 8.370 nan 0.000 0.456 8 K N 0.303 120.730 120.400 0.045 0.000 2.074 8 K HA -0.144 4.176 4.320 0.000 0.000 0.209 8 K C 2.293 178.906 176.600 0.022 0.000 1.048 8 K CA 0.763 57.068 56.287 0.031 0.000 0.926 8 K CB -0.306 32.195 32.500 0.002 0.000 0.713 8 K HN 0.132 nan 8.250 nan 0.000 0.444 9 L N -0.060 121.135 121.223 -0.047 0.000 1.976 9 L HA -0.179 4.161 4.340 0.000 0.000 0.209 9 L C 2.348 179.222 176.870 0.007 0.000 1.071 9 L CA 1.472 56.251 54.840 -0.101 0.000 0.746 9 L CB -0.432 41.474 42.059 -0.255 0.000 0.890 9 L HN 0.148 nan 8.230 nan 0.000 0.432 10 F N -0.227 119.733 119.950 0.017 0.000 2.115 10 F HA -0.286 4.241 4.527 0.000 0.000 0.300 10 F C 2.411 178.244 175.800 0.055 0.000 1.092 10 F CA 0.909 58.933 58.000 0.040 0.000 1.245 10 F CB -0.654 38.369 39.000 0.039 0.000 0.995 10 F HN 0.179 nan 8.300 nan 0.000 0.481 11 G N -0.906 108.046 108.800 0.253 0.000 2.443 11 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 11 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 11 G C 1.476 176.469 174.900 0.154 0.000 1.131 11 G CA 0.324 45.523 45.100 0.165 0.000 0.775 11 G HN 0.154 nan 8.290 nan 0.000 0.547 12 M N 0.937 120.630 119.600 0.154 0.000 2.659 12 M HA 0.146 4.626 4.480 0.000 0.000 0.243 12 M C 0.780 177.296 176.300 0.360 0.000 1.111 12 M CA 0.317 55.735 55.300 0.197 0.000 1.070 12 M CB -0.309 32.365 32.600 0.125 0.000 1.525 12 M HN 0.144 nan 8.290 nan 0.000 0.517 13 V N -2.518 117.586 119.914 0.316 0.000 2.919 13 V HA 0.382 4.502 4.120 0.000 0.000 0.316 13 V C 0.799 177.030 176.094 0.227 0.000 1.077 13 V CA -0.861 61.676 62.300 0.395 0.000 0.977 13 V CB 1.471 33.525 31.823 0.385 0.000 1.039 13 V HN 0.255 nan 8.190 nan 0.000 0.441 14 D N 1.551 122.054 120.400 0.171 0.000 2.194 14 D HA -0.008 4.632 4.640 0.000 0.000 0.204 14 D C 0.943 177.297 176.300 0.090 0.000 0.964 14 D CA 1.343 55.397 54.000 0.089 0.000 0.846 14 D CB 0.311 41.132 40.800 0.035 0.000 0.962 14 D HN 0.841 nan 8.370 nan 0.000 0.490 15 S N -0.902 114.879 115.700 0.136 0.000 2.547 15 S HA 0.305 4.775 4.470 0.000 0.000 0.281 15 S C 0.566 175.292 174.600 0.210 0.000 1.118 15 S CA -0.901 57.369 58.200 0.117 0.000 0.947 15 S CB 3.275 66.523 63.200 0.080 0.000 1.053 15 S HN 0.001 nan 8.310 nan 0.000 0.482 16 K N 1.891 122.414 120.400 0.205 0.000 2.034 16 K HA -0.196 4.124 4.320 0.000 0.000 0.214 16 K C 1.119 178.020 176.600 0.502 0.000 1.051 16 K CA 2.010 58.517 56.287 0.368 0.000 0.931 16 K CB -0.502 32.158 32.500 0.267 0.000 0.715 16 K HN 0.860 nan 8.250 nan 0.000 0.446 17 Y N 0.042 120.413 120.300 0.117 0.000 2.497 17 Y HA -0.140 4.410 4.550 0.000 0.000 0.292 17 Y C 2.603 178.565 175.900 0.104 0.000 1.137 17 Y CA 0.483 58.643 58.100 0.100 0.000 1.285 17 Y CB 0.018 38.519 38.460 0.067 0.000 0.991 17 Y HN 0.220 nan 8.280 nan 0.000 0.556 18 R N 0.737 121.413 120.500 0.294 0.000 2.062 18 R HA -0.167 4.173 4.340 0.000 0.000 0.229 18 R C 2.225 178.642 176.300 0.194 0.000 1.128 18 R CA 1.188 57.431 56.100 0.238 0.000 0.960 18 R CB -0.482 29.980 30.300 0.270 0.000 0.855 18 R HN 0.331 nan 8.270 nan 0.000 0.432 19 L N 1.092 122.424 121.223 0.182 0.000 2.089 19 L HA -0.173 4.167 4.340 0.000 0.000 0.213 19 L C 1.829 178.694 176.870 -0.008 0.000 1.079 19 L CA 2.222 57.087 54.840 0.043 0.000 0.758 19 L CB -1.037 41.060 42.059 0.063 0.000 0.891 19 L HN 0.192 nan 8.230 nan 0.000 0.433 20 T N -0.917 113.656 114.554 0.032 0.000 2.777 20 T HA -0.121 4.229 4.350 0.000 0.000 0.266 20 T C 1.925 176.619 174.700 -0.010 0.000 1.040 20 T CA 1.647 63.736 62.100 -0.017 0.000 1.141 20 T CB -0.242 68.593 68.868 -0.055 0.000 0.868 20 T HN 0.275 nan 8.240 nan 0.000 0.444 21 V N 1.154 121.087 119.914 0.031 0.000 2.358 21 V HA -0.127 3.993 4.120 0.000 0.000 0.246 21 V C 2.596 178.707 176.094 0.028 0.000 1.047 21 V CA 1.164 63.487 62.300 0.039 0.000 1.035 21 V CB -0.860 31.010 31.823 0.077 0.000 0.658 21 V HN 0.299 nan 8.190 nan 0.000 0.452 22 V N 0.003 119.931 119.914 0.023 0.000 2.220 22 V HA -0.263 3.857 4.120 0.000 0.000 0.246 22 V C 2.477 178.538 176.094 -0.055 0.000 1.049 22 V CA 2.239 64.527 62.300 -0.020 0.000 1.003 22 V CB -0.690 31.034 31.823 -0.165 0.000 0.634 22 V HN 0.381 nan 8.190 nan 0.000 0.444 23 V N 0.323 120.186 119.914 -0.085 0.000 2.278 23 V HA -0.351 3.769 4.120 0.000 0.000 0.251 23 V C 2.718 178.787 176.094 -0.041 0.000 1.062 23 V CA 2.417 64.673 62.300 -0.074 0.000 1.038 23 V CB -1.310 30.463 31.823 -0.084 0.000 0.646 23 V HN 0.598 nan 8.190 nan 0.000 0.447 24 A N -0.612 122.189 122.820 -0.032 0.000 1.877 24 A HA -0.239 4.081 4.320 0.000 0.000 0.216 24 A C 2.305 179.879 177.584 -0.017 0.000 1.186 24 A CA 2.009 54.033 52.037 -0.022 0.000 0.620 24 A CB -0.454 18.535 19.000 -0.018 0.000 0.822 24 A HN 0.541 nan 8.150 nan 0.000 0.443 25 K N -1.135 119.261 120.400 -0.007 0.000 2.148 25 K HA -0.116 4.204 4.320 0.000 0.000 0.204 25 K C 2.288 178.880 176.600 -0.014 0.000 1.050 25 K CA 1.281 57.569 56.287 0.001 0.000 0.942 25 K CB -0.105 32.409 32.500 0.023 0.000 0.724 25 K HN 0.303 nan 8.250 nan 0.000 0.446 26 R N 1.423 121.908 120.500 -0.025 0.000 2.075 26 R HA -0.041 4.299 4.340 0.000 0.000 0.232 26 R C 1.988 178.248 176.300 -0.067 0.000 1.126 26 R CA 1.619 57.694 56.100 -0.042 0.000 0.963 26 R CB -0.618 29.655 30.300 -0.045 0.000 0.858 26 R HN 0.163 nan 8.270 nan 0.000 0.435 27 A N 0.082 122.875 122.820 -0.045 0.000 1.933 27 A HA -0.214 4.106 4.320 0.000 0.000 0.218 27 A C 2.117 179.665 177.584 -0.059 0.000 1.175 27 A CA 1.577 53.593 52.037 -0.035 0.000 0.628 27 A CB -0.542 18.456 19.000 -0.004 0.000 0.814 27 A HN 0.517 nan 8.150 nan 0.000 0.444 28 Q N -0.546 119.215 119.800 -0.064 0.000 2.002 28 Q HA -0.282 4.058 4.340 0.000 0.000 0.204 28 Q C 2.482 178.365 176.000 -0.195 0.000 0.988 28 Q CA 2.218 57.971 55.803 -0.083 0.000 0.843 28 Q CB -0.248 28.463 28.738 -0.044 0.000 0.908 28 Q HN 0.936 nan 8.270 nan 0.000 0.420 29 Q N -0.105 119.553 119.800 -0.237 0.000 2.124 29 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 29 Q C 1.981 177.604 176.000 -0.629 0.000 0.977 29 Q CA 1.130 56.584 55.803 -0.583 0.000 0.850 29 Q CB -0.311 28.375 28.738 -0.087 0.000 0.901 29 Q HN 0.306 nan 8.270 nan 0.000 0.429 30 L N 1.223 122.235 121.223 -0.351 0.000 2.079 30 L HA -0.164 4.176 4.340 0.000 0.000 0.210 30 L C 2.175 178.880 176.870 -0.275 0.000 1.081 30 L CA 1.641 56.225 54.840 -0.426 0.000 0.752 30 L CB -0.569 41.186 42.059 -0.506 0.000 0.896 30 L HN 0.456 nan 8.230 nan 0.000 0.433 31 L N -3.475 117.698 121.223 -0.084 0.000 2.130 31 L HA 0.101 4.441 4.340 0.000 0.000 0.200 31 L C 2.544 179.371 176.870 -0.071 0.000 1.075 31 L CA 0.546 55.429 54.840 0.071 0.000 0.768 31 L CB -1.033 41.045 42.059 0.032 0.000 0.933 31 L HN -0.149 nan 8.230 nan 0.000 0.451 32 R N 0.371 120.745 120.500 -0.210 0.000 2.097 32 R HA -0.131 4.209 4.340 0.000 0.000 0.236 32 R C 2.359 178.643 176.300 -0.027 0.000 1.135 32 R CA 1.813 57.827 56.100 -0.143 0.000 0.934 32 R CB -0.994 29.214 30.300 -0.154 0.000 0.846 32 R HN 0.527 nan 8.270 nan 0.000 0.431 33 H N -0.967 118.101 119.070 -0.003 0.000 2.556 33 H HA 0.353 4.909 4.556 0.000 0.000 0.268 33 H C 0.609 175.971 175.328 0.056 0.000 0.996 33 H CA 0.773 56.829 56.048 0.013 0.000 1.157 33 H CB -0.597 29.138 29.762 -0.044 0.000 1.355 33 H HN 0.361 nan 8.280 nan 0.000 0.597 34 G N 0.063 108.916 108.800 0.089 0.000 2.742 34 G HA2 -0.184 3.776 3.960 0.000 0.000 0.686 34 G HA3 -0.184 3.776 3.960 0.000 0.000 0.686 34 G C -0.375 174.586 174.900 0.102 0.000 1.220 34 G CA -0.546 44.626 45.100 0.119 0.000 0.783 34 G HN 0.177 nan 8.290 nan 0.000 0.646 35 F N 0.962 120.878 119.950 -0.057 0.000 2.802 35 F HA 0.260 4.787 4.527 0.000 0.000 0.300 35 F C 2.223 178.015 175.800 -0.014 0.000 1.168 35 F CA 0.605 58.522 58.000 -0.138 0.000 1.433 35 F CB 0.385 39.224 39.000 -0.268 0.000 1.115 35 F HN 0.320 nan 8.300 nan 0.000 0.582 36 K N 0.276 120.772 120.400 0.160 0.000 2.458 36 K HA 0.062 4.382 4.320 0.000 0.000 0.194 36 K C 0.069 176.806 176.600 0.228 0.000 1.024 36 K CA 0.145 56.567 56.287 0.226 0.000 1.108 36 K CB -0.650 31.990 32.500 0.233 0.000 0.846 36 K HN 0.180 nan 8.250 nan 0.000 0.518 37 N N 1.254 120.005 118.700 0.086 0.000 3.105 37 N HA -0.050 4.690 4.740 0.000 0.000 0.309 37 N C -0.205 175.281 175.510 -0.040 0.000 1.291 37 N CA 0.349 53.358 53.050 -0.068 0.000 1.153 37 N CB 0.150 38.411 38.487 -0.378 0.000 1.447 37 N HN -0.028 nan 8.380 nan 0.000 0.555 38 T N -1.640 112.986 114.554 0.121 0.000 2.942 38 T HA 0.404 4.754 4.350 0.000 0.000 0.289 38 T C 1.001 175.742 174.700 0.068 0.000 1.044 38 T CA -0.839 61.318 62.100 0.094 0.000 1.023 38 T CB 1.131 70.093 68.868 0.157 0.000 1.123 38 T HN 0.000 nan 8.240 nan 0.000 0.512 39 V N 1.667 121.586 119.914 0.008 0.000 3.578 39 V HA 0.378 4.498 4.120 0.000 0.000 0.290 39 V C 0.380 176.454 176.094 -0.033 0.000 1.376 39 V CA -0.002 62.302 62.300 0.006 0.000 1.083 39 V CB 0.021 31.846 31.823 0.002 0.000 0.911 39 V HN 0.639 nan 8.190 nan 0.000 0.433 40 L N -1.987 119.184 121.223 -0.087 0.000 3.320 40 L HA 0.637 4.977 4.340 0.000 0.000 0.331 40 L C 0.924 177.707 176.870 -0.146 0.000 1.306 40 L CA 0.133 54.907 54.840 -0.110 0.000 0.892 40 L CB -0.357 41.623 42.059 -0.131 0.000 1.337 40 L HN 0.172 nan 8.230 nan 0.000 0.604 41 E N 1.308 121.438 120.200 -0.117 0.000 2.072 41 E HA 0.077 4.427 4.350 0.000 0.000 0.190 41 E C -0.882 175.661 176.600 -0.096 0.000 0.982 41 E CA 0.966 57.295 56.400 -0.118 0.000 0.803 41 E CB -0.635 29.042 29.700 -0.039 0.000 0.755 41 E HN 0.398 nan 8.360 nan 0.000 0.453 42 P HA -0.269 nan 4.420 nan 0.000 0.230 42 P C 1.100 178.346 177.300 -0.089 0.000 0.895 42 P CA 2.293 65.347 63.100 -0.076 0.000 1.085 42 P CB -0.234 31.434 31.700 -0.053 0.000 0.664 43 E N 0.799 120.961 120.200 -0.064 0.000 2.008 43 E HA -0.114 4.236 4.350 0.000 0.000 0.191 43 E C 0.289 176.871 176.600 -0.031 0.000 0.986 43 E CA 1.554 57.924 56.400 -0.050 0.000 0.807 43 E CB -1.019 28.660 29.700 -0.035 0.000 0.766 43 E HN 0.423 nan 8.360 nan 0.000 0.450 44 E N 0.689 120.873 120.200 -0.026 0.000 2.182 44 E HA 0.417 4.767 4.350 0.000 0.000 0.258 44 E C -0.800 175.783 176.600 -0.028 0.000 0.879 44 E CA -0.575 55.822 56.400 -0.005 0.000 0.754 44 E CB 1.389 31.084 29.700 -0.009 0.000 1.162 44 E HN 0.131 nan 8.360 nan 0.000 0.419 45 R N 1.882 122.390 120.500 0.014 0.000 3.003 45 R HA 0.574 4.914 4.340 0.000 0.000 0.251 45 R C -2.826 173.456 176.300 -0.030 0.000 1.265 45 R CA -2.094 53.976 56.100 -0.050 0.000 1.026 45 R CB -1.046 29.238 30.300 -0.027 0.000 1.307 45 R HN 0.166 nan 8.270 nan 0.000 0.475 46 P HA 0.145 nan 4.420 nan 0.000 0.268 46 P C -1.265 175.999 177.300 -0.060 0.000 1.205 46 P CA -0.065 62.974 63.100 -0.101 0.000 0.771 46 P CB 0.457 32.013 31.700 -0.240 0.000 0.858 47 K N 2.083 122.413 120.400 -0.117 0.000 2.543 47 K HA 0.677 4.997 4.320 0.000 0.000 0.255 47 K C -1.352 175.134 176.600 -0.190 0.000 0.934 47 K CA -0.900 55.199 56.287 -0.313 0.000 0.810 47 K CB 1.992 34.341 32.500 -0.252 0.000 1.315 47 K HN 0.336 nan 8.250 nan 0.000 0.433 48 M N 1.763 121.222 119.600 -0.235 0.000 2.716 48 M HA 0.245 4.725 4.480 0.000 0.000 0.307 48 M C -0.702 175.519 176.300 -0.131 0.000 1.223 48 M CA -0.318 54.900 55.300 -0.136 0.000 0.871 48 M CB 2.436 34.971 32.600 -0.109 0.000 1.739 48 M HN 0.738 nan 8.290 nan 0.000 0.475 49 Q N 0.180 119.933 119.800 -0.079 0.000 2.179 49 Q HA 0.160 4.500 4.340 0.000 0.000 0.213 49 Q C 0.592 176.570 176.000 -0.037 0.000 0.833 49 Q CA 0.007 55.777 55.803 -0.056 0.000 0.990 49 Q CB 0.424 29.140 28.738 -0.037 0.000 1.132 49 Q HN 0.853 nan 8.270 nan 0.000 0.493 50 T N 0.986 115.517 114.554 -0.038 0.000 3.007 50 T HA 0.001 4.351 4.350 0.000 0.000 0.270 50 T C 0.356 175.049 174.700 -0.012 0.000 1.107 50 T CA 0.983 63.069 62.100 -0.023 0.000 1.118 50 T CB 0.021 68.874 68.868 -0.024 0.000 0.889 50 T HN 0.178 nan 8.240 nan 0.000 0.506 51 L N -1.077 120.137 121.223 -0.015 0.000 2.910 51 L HA 0.501 4.841 4.340 0.000 0.000 0.271 51 L C -1.140 175.720 176.870 -0.017 0.000 1.056 51 L CA -0.463 54.380 54.840 0.005 0.000 1.006 51 L CB 1.018 43.090 42.059 0.021 0.000 1.589 51 L HN -0.461 nan 8.230 nan 0.000 0.365 52 E N -0.173 120.036 120.200 0.015 0.000 2.451 52 E HA 0.321 4.672 4.350 0.000 0.000 0.194 52 E C 1.371 177.749 176.600 -0.369 0.000 1.027 52 E CA 0.631 56.959 56.400 -0.120 0.000 0.914 52 E CB -0.021 29.739 29.700 0.099 0.000 1.054 52 E HN 0.746 nan 8.360 nan 0.000 0.461 53 G N 0.701 109.433 108.800 -0.113 0.000 2.663 53 G HA2 -0.257 3.703 3.960 0.000 0.000 0.212 53 G HA3 -0.257 3.703 3.960 0.000 0.000 0.212 53 G C 1.275 176.098 174.900 -0.129 0.000 1.142 53 G CA 0.313 45.386 45.100 -0.046 0.000 0.762 53 G HN 0.394 nan 8.290 nan 0.000 0.551 54 L N -0.889 120.144 121.223 -0.317 0.000 2.465 54 L HA 0.168 4.508 4.340 0.000 0.000 0.224 54 L C 2.090 179.007 176.870 0.078 0.000 1.145 54 L CA 0.367 55.126 54.840 -0.136 0.000 0.834 54 L CB -0.184 41.801 42.059 -0.124 0.000 0.944 54 L HN 0.311 nan 8.230 nan 0.000 0.451 55 F N -0.213 119.877 119.950 0.233 0.000 2.411 55 F HA -0.235 4.292 4.527 0.000 0.000 0.299 55 F C 1.810 177.838 175.800 0.380 0.000 1.077 55 F CA 0.721 58.917 58.000 0.327 0.000 1.439 55 F CB -0.177 38.935 39.000 0.187 0.000 1.085 55 F HN 0.275 nan 8.300 nan 0.000 0.564 56 D N -0.561 120.036 120.400 0.329 0.000 3.012 56 D HA 0.010 4.650 4.640 0.000 0.000 0.284 56 D C 0.206 176.400 176.300 -0.177 0.000 1.259 56 D CA 1.186 55.278 54.000 0.152 0.000 1.036 56 D CB 0.129 40.975 40.800 0.077 0.000 1.167 56 D HN 0.257 nan 8.370 nan 0.000 0.429 57 D N -1.431 118.761 120.400 -0.347 0.000 3.216 57 D HA 0.205 4.845 4.640 0.000 0.000 0.348 57 D C -2.206 173.742 176.300 -0.586 0.000 1.407 57 D CA -0.651 52.863 54.000 -0.809 0.000 0.744 57 D CB 0.703 41.090 40.800 -0.688 0.000 1.264 57 D HN 0.062 nan 8.370 nan 0.000 0.543 58 P HA 0.041 nan 4.420 nan 0.000 0.200 58 P C -0.160 176.987 177.300 -0.255 0.000 1.198 58 P CA 0.248 63.204 63.100 -0.240 0.000 0.892 58 P CB 0.283 31.917 31.700 -0.110 0.000 0.724 59 N N -0.524 118.090 118.700 -0.143 0.000 2.425 59 N HA 0.248 4.988 4.740 0.000 0.000 0.268 59 N C 0.585 176.082 175.510 -0.022 0.000 0.991 59 N CA -0.004 53.003 53.050 -0.072 0.000 0.931 59 N CB 1.735 40.231 38.487 0.015 0.000 1.130 59 N HN -0.032 nan 8.380 nan 0.000 0.493 60 A N 4.489 127.302 122.820 -0.012 0.000 1.835 60 A HA -0.199 4.121 4.320 0.000 0.000 0.215 60 A C 1.551 179.234 177.584 0.165 0.000 1.199 60 A CA 1.794 53.928 52.037 0.161 0.000 0.615 60 A CB -0.590 18.481 19.000 0.118 0.000 0.838 60 A HN 0.819 nan 8.150 nan 0.000 0.444 61 E N -0.176 120.080 120.200 0.094 0.000 2.268 61 E HA -0.053 4.298 4.350 0.000 0.000 0.195 61 E C 1.540 178.209 176.600 0.115 0.000 0.995 61 E CA 1.307 57.753 56.400 0.078 0.000 0.836 61 E CB -1.013 28.699 29.700 0.020 0.000 0.763 61 E HN 0.476 nan 8.360 nan 0.000 0.491 62 T N 0.039 114.686 114.554 0.156 0.000 2.977 62 T HA -0.114 4.236 4.350 0.000 0.000 0.271 62 T C 0.625 175.473 174.700 0.247 0.000 1.105 62 T CA 1.019 63.215 62.100 0.161 0.000 1.116 62 T CB -0.206 68.757 68.868 0.159 0.000 0.878 62 T HN 0.301 nan 8.240 nan 0.000 0.509 63 W N 1.438 122.756 121.300 0.030 0.000 2.519 63 W HA 0.322 4.982 4.660 0.000 0.000 0.313 63 W C 2.791 179.280 176.519 -0.049 0.000 1.156 63 W CA 0.096 57.446 57.345 0.009 0.000 1.394 63 W CB -1.357 28.115 29.460 0.020 0.000 1.154 63 W HN 0.174 nan 8.180 nan 0.000 0.498 64 A N 0.427 123.369 122.820 0.204 0.000 1.909 64 A HA -0.338 3.982 4.320 0.000 0.000 0.221 64 A C 1.995 179.574 177.584 -0.007 0.000 1.223 64 A CA 3.096 55.165 52.037 0.054 0.000 0.658 64 A CB -1.080 17.930 19.000 0.017 0.000 0.831 64 A HN 0.325 nan 8.150 nan 0.000 0.462 65 M N -1.733 117.863 119.600 -0.006 0.000 2.086 65 M HA -0.136 4.344 4.480 0.000 0.000 0.261 65 M C 2.222 178.487 176.300 -0.058 0.000 1.067 65 M CA 1.991 57.258 55.300 -0.056 0.000 1.116 65 M CB -0.429 32.137 32.600 -0.056 0.000 1.348 65 M HN 0.279 nan 8.290 nan 0.000 0.407 66 K N 1.314 121.692 120.400 -0.037 0.000 2.281 66 K HA -0.180 4.140 4.320 0.000 0.000 0.203 66 K C 1.367 177.914 176.600 -0.089 0.000 1.046 66 K CA 1.724 57.969 56.287 -0.071 0.000 0.938 66 K CB -0.117 32.322 32.500 -0.101 0.000 0.737 66 K HN 0.610 nan 8.250 nan 0.000 0.458 67 E N -1.010 119.144 120.200 -0.076 0.000 2.099 67 E HA -0.043 4.308 4.350 0.000 0.000 0.191 67 E C 1.788 178.346 176.600 -0.069 0.000 0.962 67 E CA 0.298 56.653 56.400 -0.075 0.000 0.826 67 E CB -0.565 29.100 29.700 -0.059 0.000 0.788 67 E HN 0.026 nan 8.360 nan 0.000 0.461 68 L N 1.222 122.394 121.223 -0.085 0.000 2.129 68 L HA -0.094 4.246 4.340 0.000 0.000 0.212 68 L C 2.179 178.990 176.870 -0.098 0.000 1.087 68 L CA 1.325 56.093 54.840 -0.119 0.000 0.757 68 L CB -0.350 41.599 42.059 -0.184 0.000 0.896 68 L HN 0.266 nan 8.230 nan 0.000 0.434 69 L N -1.519 119.653 121.223 -0.085 0.000 2.265 69 L HA -0.099 4.241 4.340 0.000 0.000 0.215 69 L C 0.843 177.688 176.870 -0.043 0.000 1.117 69 L CA 0.641 55.442 54.840 -0.065 0.000 0.782 69 L CB -0.149 41.871 42.059 -0.064 0.000 0.914 69 L HN 0.212 nan 8.230 nan 0.000 0.441 70 T N -1.307 113.220 114.554 -0.044 0.000 2.847 70 T HA 0.357 4.707 4.350 0.000 0.000 0.279 70 T C 0.677 175.369 174.700 -0.013 0.000 0.984 70 T CA -0.044 62.038 62.100 -0.029 0.000 0.988 70 T CB 1.409 70.254 68.868 -0.037 0.000 1.040 70 T HN 0.235 nan 8.240 nan 0.000 0.528 71 G N 0.188 108.988 108.800 0.001 0.000 3.814 71 G HA2 0.157 4.117 3.960 0.000 0.000 0.293 71 G HA3 0.157 4.117 3.960 0.000 0.000 0.293 71 G C 0.947 175.863 174.900 0.025 0.000 1.243 71 G CA -0.413 44.700 45.100 0.021 0.000 1.053 71 G HN 0.541 nan 8.290 nan 0.000 0.562 72 R N -0.874 119.635 120.500 0.016 0.000 2.175 72 R HA 0.219 4.559 4.340 0.000 0.000 0.202 72 R C 0.280 176.600 176.300 0.033 0.000 1.018 72 R CA -0.114 55.998 56.100 0.020 0.000 1.029 72 R CB 0.085 30.390 30.300 0.008 0.000 0.959 72 R HN 0.249 nan 8.270 nan 0.000 0.480 73 L N 0.704 121.946 121.223 0.031 0.000 2.456 73 L HA 0.230 4.570 4.340 0.000 0.000 0.257 73 L C -0.102 176.833 176.870 0.110 0.000 1.162 73 L CA -0.328 54.540 54.840 0.048 0.000 0.808 73 L CB 0.998 43.064 42.059 0.012 0.000 1.136 73 L HN -0.245 nan 8.230 nan 0.000 0.466 74 V N 1.269 121.267 119.914 0.140 0.000 2.524 74 V HA 0.384 4.504 4.120 0.000 0.000 0.297 74 V C -0.816 175.442 176.094 0.272 0.000 1.035 74 V CA -0.537 61.885 62.300 0.203 0.000 0.867 74 V CB 1.126 33.012 31.823 0.105 0.000 1.004 74 V HN 0.549 nan 8.190 nan 0.000 0.426 75 F N 2.137 122.094 119.950 0.013 0.000 2.402 75 F HA 0.990 5.517 4.527 0.000 0.000 0.355 75 F C 0.370 176.180 175.800 0.017 0.000 1.123 75 F CA -0.545 57.464 58.000 0.015 0.000 1.021 75 F CB 1.644 40.655 39.000 0.018 0.000 1.160 75 F HN 0.595 nan 8.300 nan 0.000 0.451 76 G N 2.711 111.504 108.800 -0.012 0.000 2.714 76 G HA2 0.294 4.254 3.960 0.000 0.000 0.292 76 G HA3 0.294 4.254 3.960 0.000 0.000 0.292 76 G C -0.157 174.716 174.900 -0.044 0.000 1.308 76 G CA -0.678 44.358 45.100 -0.107 0.000 0.964 76 G HN 0.659 nan 8.290 nan 0.000 0.484 77 E N -0.304 119.862 120.200 -0.057 0.000 2.107 77 E HA -0.034 4.316 4.350 0.000 0.000 0.191 77 E C -0.108 176.489 176.600 -0.004 0.000 0.982 77 E CA 0.804 57.191 56.400 -0.021 0.000 0.809 77 E CB 0.179 29.861 29.700 -0.029 0.000 0.756 77 E HN 0.352 nan 8.360 nan 0.000 0.459 78 N N 0.443 119.137 118.700 -0.011 0.000 2.751 78 N HA 0.035 4.775 4.740 0.000 0.000 0.238 78 N C -0.024 175.484 175.510 -0.004 0.000 1.351 78 N CA 0.015 53.064 53.050 -0.002 0.000 0.751 78 N CB 1.357 39.843 38.487 -0.002 0.000 1.342 78 N HN 0.010 nan 8.380 nan 0.000 0.540 79 L N 1.027 122.252 121.223 0.003 0.000 2.121 79 L HA 0.378 4.718 4.340 0.000 0.000 0.200 79 L C -0.009 176.867 176.870 0.010 0.000 1.077 79 L CA 1.657 56.500 54.840 0.005 0.000 0.766 79 L CB 0.329 42.398 42.059 0.017 0.000 0.931 79 L HN 0.080 nan 8.230 nan 0.000 0.452 80 V N 1.078 121.000 119.914 0.014 0.000 2.483 80 V HA 0.396 4.516 4.120 0.000 0.000 0.297 80 V C -2.206 173.894 176.094 0.010 0.000 1.027 80 V CA -1.516 60.791 62.300 0.012 0.000 0.855 80 V CB 1.032 32.864 31.823 0.014 0.000 0.995 80 V HN 0.180 nan 8.190 nan 0.000 0.424 81 P HA -0.045 nan 4.420 nan 0.000 0.255 81 P C 0.944 178.248 177.300 0.006 0.000 1.151 81 P CA 0.416 63.519 63.100 0.006 0.000 0.767 81 P CB 0.449 32.152 31.700 0.005 0.000 0.736 82 E N 2.449 122.654 120.200 0.007 0.000 2.181 82 E HA -0.310 4.040 4.350 0.000 0.000 0.225 82 E C 1.260 177.862 176.600 0.004 0.000 1.073 82 E CA 1.875 58.280 56.400 0.008 0.000 0.916 82 E CB -0.531 29.175 29.700 0.010 0.000 0.793 82 E HN 0.599 nan 8.360 nan 0.000 0.472 83 D N -0.588 119.814 120.400 0.002 0.000 2.301 83 D HA -0.039 4.601 4.640 0.000 0.000 0.206 83 D C 1.917 178.214 176.300 -0.006 0.000 0.979 83 D CA 0.170 54.170 54.000 -0.001 0.000 0.874 83 D CB 0.203 41.003 40.800 0.001 0.000 0.968 83 D HN -0.068 nan 8.370 nan 0.000 0.510 84 R N 0.873 121.370 120.500 -0.004 0.000 2.189 84 R HA 0.004 4.344 4.340 0.000 0.000 0.223 84 R C 2.309 178.602 176.300 -0.011 0.000 1.092 84 R CA 0.477 56.574 56.100 -0.005 0.000 0.989 84 R CB -0.728 29.572 30.300 -0.000 0.000 0.876 84 R HN 0.258 nan 8.270 nan 0.000 0.457 85 L N 0.525 121.739 121.223 -0.014 0.000 2.027 85 L HA -0.208 4.132 4.340 0.000 0.000 0.206 85 L C 2.126 178.958 176.870 -0.064 0.000 1.074 85 L CA 1.757 56.581 54.840 -0.027 0.000 0.745 85 L CB -0.419 41.630 42.059 -0.018 0.000 0.898 85 L HN 0.364 nan 8.230 nan 0.000 0.433 86 Q N -0.740 119.019 119.800 -0.069 0.000 2.226 86 Q HA -0.233 4.107 4.340 0.000 0.000 0.204 86 Q C 2.008 177.952 176.000 -0.093 0.000 0.975 86 Q CA 1.110 56.845 55.803 -0.114 0.000 0.866 86 Q CB -0.428 28.272 28.738 -0.064 0.000 0.915 86 Q HN 0.457 nan 8.270 nan 0.000 0.440 87 K N 0.894 121.265 120.400 -0.048 0.000 2.007 87 K HA -0.104 4.216 4.320 0.000 0.000 0.206 87 K C 1.981 178.569 176.600 -0.019 0.000 1.047 87 K CA 1.105 57.376 56.287 -0.026 0.000 0.937 87 K CB 0.125 32.617 32.500 -0.012 0.000 0.718 87 K HN 0.191 nan 8.250 nan 0.000 0.438 88 E N 0.456 120.648 120.200 -0.013 0.000 2.204 88 E HA -0.168 4.182 4.350 0.000 0.000 0.195 88 E C 1.859 178.481 176.600 0.037 0.000 0.990 88 E CA 0.853 57.261 56.400 0.013 0.000 0.821 88 E CB -0.086 29.625 29.700 0.019 0.000 0.750 88 E HN 0.224 nan 8.360 nan 0.000 0.477 89 M N 0.594 120.183 119.600 -0.018 0.000 2.200 89 M HA -0.096 4.384 4.480 0.000 0.000 0.265 89 M C 1.679 178.006 176.300 0.045 0.000 1.066 89 M CA 1.352 56.639 55.300 -0.022 0.000 1.127 89 M CB 0.167 32.571 32.600 -0.327 0.000 1.379 89 M HN -0.038 nan 8.290 nan 0.000 0.420 90 E N -0.650 119.537 120.200 -0.022 0.000 2.106 90 E HA -0.177 4.173 4.350 0.000 0.000 0.192 90 E C 2.046 178.682 176.600 0.060 0.000 0.984 90 E CA 1.013 57.431 56.400 0.029 0.000 0.806 90 E CB -0.121 29.581 29.700 0.004 0.000 0.750 90 E HN 0.508 nan 8.360 nan 0.000 0.458 91 R N 0.338 120.865 120.500 0.044 0.000 2.096 91 R HA -0.080 4.260 4.340 0.000 0.000 0.235 91 R C 2.092 178.405 176.300 0.021 0.000 1.127 91 R CA 1.182 57.300 56.100 0.029 0.000 0.968 91 R CB -0.141 30.170 30.300 0.019 0.000 0.861 91 R HN 0.240 nan 8.270 nan 0.000 0.440 92 I N -1.640 118.960 120.570 0.050 0.000 3.854 92 I HA 0.022 4.192 4.170 0.000 0.000 0.312 92 I C -0.189 175.782 176.117 -0.244 0.000 1.273 92 I CA 0.045 61.295 61.300 -0.083 0.000 1.298 92 I CB 0.431 38.380 38.000 -0.086 0.000 1.071 92 I HN -0.042 nan 8.210 nan 0.000 0.428 93 Y N 2.755 123.071 120.300 0.025 0.000 2.345 93 Y HA 0.456 5.006 4.550 0.000 0.000 0.331 93 Y C -2.461 173.471 175.900 0.053 0.000 0.959 93 Y CA -2.908 55.221 58.100 0.048 0.000 1.204 93 Y CB 0.633 39.138 38.460 0.076 0.000 1.135 93 Y HN -0.101 nan 8.280 nan 0.000 0.477 94 P HA 0.649 nan 4.420 nan 0.000 0.283 94 P C 0.603 177.969 177.300 0.110 0.000 1.271 94 P CA -0.322 62.833 63.100 0.093 0.000 0.841 94 P CB 2.027 33.753 31.700 0.042 0.000 1.122 95 G N -1.276 107.577 108.800 0.088 0.000 2.901 95 G HA2 -0.126 3.834 3.960 0.000 0.000 0.194 95 G HA3 -0.126 3.834 3.960 0.000 0.000 0.194 95 G C 0.016 174.958 174.900 0.070 0.000 1.020 95 G CA 0.078 45.227 45.100 0.083 0.000 0.787 95 G HN 0.583 nan 8.290 nan 0.000 0.477 96 E N 0.000 120.246 120.200 0.077 0.000 2.725 96 E HA 0.000 4.350 4.350 0.000 0.000 0.291 96 E CA 0.000 56.439 56.400 0.064 0.000 0.976 96 E CB 0.000 29.729 29.700 0.048 0.000 0.812 96 E HN 0.000 nan 8.360 nan 0.000 0.440