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 3icy_1_B DATA FIRST_RESID -2 DATA SEQUENCE SNAEELQALV DNIPAAIYHL DVSGQATIRF RPPAFLKTLV SEHAGTTRLN DATA SEQUENCE TLSXIHHDDR HXLSNAYSKL REAKHSLTLV YRIVTPEGKL HWIEDHXRSS DATA SEQUENCE FSDDGLFSGI DGILCEVT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.607 174.600 0.012 0.000 1.055 -2 S CA 0.000 58.214 58.200 0.023 0.000 1.107 -2 S CB 0.000 63.214 63.200 0.024 0.000 0.593 -1 N N 1.226 119.932 118.700 0.010 0.000 2.416 -1 N HA 0.249 4.988 4.740 -0.001 0.000 0.246 -1 N C 1.164 176.679 175.510 0.007 0.000 1.260 -1 N CA 0.700 53.753 53.050 0.006 0.000 0.897 -1 N CB 1.219 39.710 38.487 0.007 0.000 1.110 -1 N HN 0.555 nan 8.380 nan 0.000 0.439 0 A N 3.019 125.842 122.820 0.006 0.000 1.930 0 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 0 A C 1.991 179.583 177.584 0.012 0.000 1.175 0 A CA 1.391 53.434 52.037 0.010 0.000 0.627 0 A CB -0.534 18.473 19.000 0.012 0.000 0.815 0 A HN 0.950 nan 8.150 nan 0.000 0.443 1 E N -0.063 120.144 120.200 0.012 0.000 2.051 1 E HA -0.234 4.115 4.350 -0.001 0.000 0.192 1 E C 1.913 178.514 176.600 0.002 0.000 0.991 1 E CA 1.473 57.879 56.400 0.010 0.000 0.799 1 E CB -0.124 29.582 29.700 0.011 0.000 0.748 1 E HN 0.751 nan 8.360 nan 0.000 0.449 2 E N 0.245 120.446 120.200 0.002 0.000 2.077 2 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 2 E C 2.296 178.886 176.600 -0.017 0.000 0.989 2 E CA 1.054 57.452 56.400 -0.003 0.000 0.800 2 E CB -0.056 29.647 29.700 0.006 0.000 0.746 2 E HN 0.315 nan 8.360 nan 0.000 0.452 3 L N 0.714 121.931 121.223 -0.011 0.000 2.046 3 L HA -0.230 4.109 4.340 -0.001 0.000 0.208 3 L C 2.612 179.451 176.870 -0.052 0.000 1.077 3 L CA 1.249 56.075 54.840 -0.025 0.000 0.747 3 L CB -0.346 41.717 42.059 0.007 0.000 0.896 3 L HN 0.147 nan 8.230 nan 0.000 0.432 4 Q N -0.343 119.443 119.800 -0.023 0.000 2.084 4 Q HA -0.193 4.147 4.340 -0.001 0.000 0.202 4 Q C 2.412 178.387 176.000 -0.041 0.000 0.978 4 Q CA 1.558 57.349 55.803 -0.020 0.000 0.844 4 Q CB -0.248 28.493 28.738 0.005 0.000 0.898 4 Q HN 0.561 nan 8.270 nan 0.000 0.426 5 A N 0.740 123.537 122.820 -0.038 0.000 2.024 5 A HA -0.169 4.150 4.320 -0.001 0.000 0.220 5 A C 1.978 179.515 177.584 -0.078 0.000 1.164 5 A CA 0.986 52.999 52.037 -0.041 0.000 0.643 5 A CB -0.645 18.340 19.000 -0.025 0.000 0.806 5 A HN 0.324 nan 8.150 nan 0.000 0.451 6 L N -0.353 120.786 121.223 -0.140 0.000 2.127 6 L HA -0.145 4.194 4.340 -0.001 0.000 0.211 6 L C 2.016 178.713 176.870 -0.289 0.000 1.089 6 L CA 1.573 56.248 54.840 -0.276 0.000 0.757 6 L CB -0.407 41.339 42.059 -0.521 0.000 0.899 6 L HN 0.475 nan 8.230 nan 0.000 0.434 7 V N -4.487 115.313 119.914 -0.191 0.000 3.271 7 V HA 0.224 4.343 4.120 -0.001 0.000 0.327 7 V C 0.398 176.474 176.094 -0.031 0.000 1.389 7 V CA 0.231 62.484 62.300 -0.078 0.000 1.156 7 V CB -0.104 31.705 31.823 -0.024 0.000 1.103 7 V HN 0.477 nan 8.190 nan 0.000 0.453 8 D N 0.355 120.732 120.400 -0.038 0.000 2.981 8 D HA -0.181 4.458 4.640 -0.001 0.000 0.223 8 D C -0.077 176.219 176.300 -0.007 0.000 1.151 8 D CA 0.961 54.951 54.000 -0.016 0.000 0.827 8 D CB -1.457 39.339 40.800 -0.007 0.000 1.101 8 D HN 0.649 nan 8.370 nan 0.000 0.426 9 N N -0.120 118.576 118.700 -0.007 0.000 2.508 9 N HA 0.620 5.359 4.740 -0.001 0.000 0.285 9 N C 0.202 175.716 175.510 0.007 0.000 1.144 9 N CA -0.341 52.712 53.050 0.006 0.000 0.978 9 N CB 0.911 39.407 38.487 0.014 0.000 1.180 9 N HN 0.432 nan 8.380 nan 0.000 0.484 10 I N -2.034 118.544 120.570 0.014 0.000 2.750 10 I HA 0.658 4.828 4.170 -0.001 0.000 0.308 10 I C -2.318 173.813 176.117 0.024 0.000 1.016 10 I CA -2.469 58.841 61.300 0.016 0.000 1.098 10 I CB 1.482 39.491 38.000 0.015 0.000 1.279 10 I HN 0.200 nan 8.210 nan 0.000 0.454 11 P HA 0.316 nan 4.420 nan 0.000 0.264 11 P C -0.956 176.368 177.300 0.039 0.000 1.193 11 P CA 0.111 63.233 63.100 0.036 0.000 0.763 11 P CB 0.690 32.409 31.700 0.033 0.000 0.810 12 A N 2.361 125.211 122.820 0.049 0.000 2.589 12 A HA 0.748 5.068 4.320 -0.001 0.000 0.296 12 A C -1.477 176.138 177.584 0.050 0.000 1.062 12 A CA -0.527 51.538 52.037 0.046 0.000 0.686 12 A CB 1.600 20.622 19.000 0.038 0.000 1.282 12 A HN 0.475 nan 8.150 nan 0.000 0.404 13 A N 2.041 124.891 122.820 0.050 0.000 2.311 13 A HA 0.706 5.025 4.320 -0.001 0.000 0.306 13 A C -0.492 177.126 177.584 0.056 0.000 1.189 13 A CA -0.340 51.715 52.037 0.031 0.000 0.791 13 A CB 0.240 19.260 19.000 0.034 0.000 1.172 13 A HN 0.749 nan 8.150 nan 0.000 0.481 14 I N 2.957 123.512 120.570 -0.024 0.000 2.472 14 I HA 0.427 4.596 4.170 -0.001 0.000 0.290 14 I C -0.239 175.875 176.117 -0.005 0.000 1.016 14 I CA -0.225 61.043 61.300 -0.054 0.000 1.348 14 I CB 0.892 38.835 38.000 -0.094 0.000 1.417 14 I HN 0.793 nan 8.210 nan 0.000 0.521 15 Y N 3.309 123.574 120.300 -0.059 0.000 2.597 15 Y HA 0.625 5.174 4.550 -0.001 0.000 0.340 15 Y C -1.128 174.792 175.900 0.034 0.000 1.097 15 Y CA -1.402 56.673 58.100 -0.040 0.000 1.037 15 Y CB 1.025 39.454 38.460 -0.051 0.000 1.305 15 Y HN 0.512 nan 8.280 nan 0.000 0.463 16 H N 2.477 121.619 119.070 0.121 0.000 2.547 16 H HA 0.574 5.129 4.556 -0.001 0.000 0.342 16 H C -1.968 173.464 175.328 0.173 0.000 1.048 16 H CA -1.061 55.024 56.048 0.062 0.000 1.204 16 H CB 1.747 31.512 29.762 0.006 0.000 1.493 16 H HN 0.852 nan 8.280 nan 0.000 0.511 17 L N 6.169 127.239 121.223 -0.255 0.000 2.287 17 L HA 0.288 4.627 4.340 -0.001 0.000 0.280 17 L C -0.416 176.158 176.870 -0.494 0.000 1.055 17 L CA -0.551 54.161 54.840 -0.213 0.000 0.863 17 L CB -0.397 41.650 42.059 -0.019 0.000 1.245 17 L HN 0.856 nan 8.230 nan 0.000 0.432 18 D N 2.985 123.146 120.400 -0.399 0.000 2.273 18 D HA -0.081 4.558 4.640 -0.001 0.000 0.247 18 D C 1.230 177.474 176.300 -0.095 0.000 1.313 18 D CA 0.446 54.313 54.000 -0.220 0.000 0.974 18 D CB 0.325 41.173 40.800 0.081 0.000 1.157 18 D HN 0.301 nan 8.370 nan 0.000 0.533 19 V N -3.110 116.805 119.914 0.002 0.000 3.573 19 V HA 0.048 4.167 4.120 -0.001 0.000 0.270 19 V C 1.100 177.194 176.094 0.001 0.000 1.221 19 V CA 0.993 63.295 62.300 0.004 0.000 1.163 19 V CB -1.240 30.599 31.823 0.028 0.000 0.847 19 V HN 0.548 nan 8.190 nan 0.000 0.468 20 S N -0.629 115.071 115.700 -0.000 0.000 2.650 20 S HA 0.563 5.032 4.470 -0.001 0.000 0.240 20 S C 1.421 176.014 174.600 -0.011 0.000 1.007 20 S CA 0.353 58.552 58.200 -0.001 0.000 0.984 20 S CB 0.581 63.786 63.200 0.007 0.000 0.910 20 S HN 1.473 nan 8.310 nan 0.000 0.509 21 G N 1.353 110.138 108.800 -0.025 0.000 2.136 21 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.242 21 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.242 21 G C -0.204 174.678 174.900 -0.031 0.000 0.989 21 G CA 0.128 45.210 45.100 -0.031 0.000 0.682 21 G HN 0.641 nan 8.290 nan 0.000 0.522 22 Q N 0.268 120.054 119.800 -0.023 0.000 2.303 22 Q HA 0.674 5.014 4.340 -0.001 0.000 0.257 22 Q C 0.245 176.236 176.000 -0.015 0.000 0.941 22 Q CA 0.073 55.869 55.803 -0.013 0.000 0.931 22 Q CB 0.919 29.662 28.738 0.008 0.000 1.215 22 Q HN 0.804 nan 8.270 nan 0.000 0.437 23 A N 3.378 126.183 122.820 -0.025 0.000 2.274 23 A HA 0.591 4.910 4.320 -0.001 0.000 0.309 23 A C -0.257 177.335 177.584 0.012 0.000 1.226 23 A CA -0.368 51.662 52.037 -0.012 0.000 0.853 23 A CB 0.697 19.639 19.000 -0.098 0.000 1.146 23 A HN 0.768 nan 8.150 nan 0.000 0.518 24 T N -0.019 114.576 114.554 0.068 0.000 2.924 24 T HA 0.717 5.066 4.350 -0.001 0.000 0.291 24 T C -0.269 174.462 174.700 0.053 0.000 1.045 24 T CA -0.629 61.501 62.100 0.051 0.000 1.015 24 T CB 0.896 69.800 68.868 0.060 0.000 1.103 24 T HN 0.396 nan 8.240 nan 0.000 0.496 25 I N 1.712 122.261 120.570 -0.035 0.000 2.365 25 I HA 0.348 4.518 4.170 -0.001 0.000 0.291 25 I C 0.756 176.684 176.117 -0.315 0.000 1.004 25 I CA -0.779 60.414 61.300 -0.179 0.000 1.311 25 I CB 1.033 38.855 38.000 -0.296 0.000 1.401 25 I HN 0.447 nan 8.210 nan 0.000 0.491 26 R N 6.021 126.333 120.500 -0.313 0.000 2.215 26 R HA 0.375 4.715 4.340 -0.001 0.000 0.337 26 R C -1.407 174.692 176.300 -0.334 0.000 1.010 26 R CA -0.541 55.414 56.100 -0.242 0.000 0.871 26 R CB 0.742 30.978 30.300 -0.108 0.000 1.134 26 R HN 0.333 nan 8.270 nan 0.000 0.477 27 F N 3.490 123.448 119.950 0.014 0.000 2.391 27 F HA 0.427 4.953 4.527 -0.001 0.000 0.359 27 F C 0.677 176.471 175.800 -0.009 0.000 1.122 27 F CA -0.438 57.564 58.000 0.003 0.000 1.120 27 F CB 0.798 39.799 39.000 0.002 0.000 1.142 27 F HN 0.138 nan 8.300 nan 0.000 0.483 28 R N 2.254 122.846 120.500 0.153 0.000 2.740 28 R HA 0.513 4.852 4.340 -0.001 0.000 0.273 28 R C -2.685 173.639 176.300 0.041 0.000 0.998 28 R CA -1.851 54.291 56.100 0.070 0.000 0.900 28 R CB 1.153 31.468 30.300 0.026 0.000 1.223 28 R HN 0.326 nan 8.270 nan 0.000 0.466 29 P HA 0.254 nan 4.420 nan 0.000 0.271 29 P C -2.420 174.827 177.300 -0.089 0.000 1.233 29 P CA -1.027 62.033 63.100 -0.066 0.000 0.789 29 P CB -0.348 31.290 31.700 -0.102 0.000 0.951 30 P HA 0.125 nan 4.420 nan 0.000 0.271 30 P C 0.467 177.666 177.300 -0.167 0.000 1.218 30 P CA -0.205 62.822 63.100 -0.120 0.000 0.780 30 P CB 0.433 32.069 31.700 -0.108 0.000 0.901 31 A N 3.041 125.847 122.820 -0.024 0.000 2.009 31 A HA -0.242 4.077 4.320 -0.001 0.000 0.222 31 A C 1.677 179.247 177.584 -0.023 0.000 1.175 31 A CA 2.060 54.095 52.037 -0.002 0.000 0.651 31 A CB -1.695 17.339 19.000 0.057 0.000 0.815 31 A HN 0.735 nan 8.150 nan 0.000 0.459 32 F N -2.556 117.325 119.950 -0.116 0.000 2.699 32 F HA 0.260 4.786 4.527 -0.001 0.000 0.298 32 F C 1.027 176.711 175.800 -0.193 0.000 1.154 32 F CA 0.442 58.271 58.000 -0.286 0.000 1.457 32 F CB -0.058 38.624 39.000 -0.529 0.000 1.106 32 F HN 0.037 nan 8.300 nan 0.000 0.585 33 L N 0.442 121.298 121.223 -0.611 0.000 2.766 33 L HA 0.251 4.591 4.340 -0.001 0.000 0.242 33 L C 2.122 178.877 176.870 -0.192 0.000 1.136 33 L CA -0.028 54.559 54.840 -0.422 0.000 0.933 33 L CB -0.750 40.978 42.059 -0.551 0.000 1.241 33 L HN 0.134 nan 8.230 nan 0.000 0.522 34 K N 0.237 120.553 120.400 -0.141 0.000 2.077 34 K HA -0.249 4.070 4.320 -0.001 0.000 0.213 34 K C 1.563 178.143 176.600 -0.034 0.000 1.051 34 K CA 2.259 58.507 56.287 -0.066 0.000 0.929 34 K CB 0.094 32.576 32.500 -0.030 0.000 0.715 34 K HN 0.464 nan 8.250 nan 0.000 0.451 35 T N -1.983 112.563 114.554 -0.014 0.000 3.069 35 T HA 0.098 4.447 4.350 -0.001 0.000 0.252 35 T C 1.442 176.144 174.700 0.004 0.000 1.053 35 T CA -0.281 61.822 62.100 0.005 0.000 0.964 35 T CB 0.351 69.235 68.868 0.028 0.000 1.005 35 T HN -0.019 nan 8.240 nan 0.000 0.532 36 L N 2.051 123.268 121.223 -0.010 0.000 2.298 36 L HA 0.398 4.737 4.340 -0.001 0.000 0.209 36 L C 1.214 178.076 176.870 -0.012 0.000 1.084 36 L CA 0.357 55.195 54.840 -0.003 0.000 0.816 36 L CB -0.092 41.967 42.059 -0.000 0.000 0.967 36 L HN 0.399 nan 8.230 nan 0.000 0.460 37 V N -2.256 117.640 119.914 -0.030 0.000 3.003 37 V HA 0.441 4.561 4.120 -0.001 0.000 0.305 37 V C 0.261 176.350 176.094 -0.008 0.000 1.078 37 V CA -0.645 61.641 62.300 -0.024 0.000 1.083 37 V CB 1.052 32.852 31.823 -0.040 0.000 1.039 37 V HN 0.197 nan 8.190 nan 0.000 0.481 38 S N 3.198 118.898 115.700 0.001 0.000 2.594 38 S HA 0.371 4.840 4.470 -0.001 0.000 0.322 38 S C -0.325 174.292 174.600 0.030 0.000 1.085 38 S CA -0.711 57.498 58.200 0.014 0.000 1.116 38 S CB 0.442 63.649 63.200 0.013 0.000 0.979 38 S HN 0.940 nan 8.310 nan 0.000 0.465 39 E N 2.492 122.713 120.200 0.036 0.000 2.167 39 E HA 0.373 4.722 4.350 -0.001 0.000 0.284 39 E C -0.767 175.900 176.600 0.113 0.000 1.016 39 E CA -0.588 55.841 56.400 0.048 0.000 0.817 39 E CB 1.073 30.788 29.700 0.025 0.000 1.080 39 E HN 0.649 nan 8.360 nan 0.000 0.397 40 H N 1.736 120.798 119.070 -0.012 0.000 2.954 40 H HA 0.399 4.954 4.556 -0.001 0.000 0.361 40 H C -0.543 174.777 175.328 -0.012 0.000 1.122 40 H CA 0.204 56.246 56.048 -0.010 0.000 1.217 40 H CB 1.705 31.461 29.762 -0.010 0.000 1.776 40 H HN 0.686 nan 8.280 nan 0.000 0.533 41 A N 3.053 125.535 122.820 -0.564 0.000 2.462 41 A HA 0.028 4.347 4.320 -0.001 0.000 0.294 41 A C 1.779 179.232 177.584 -0.219 0.000 1.461 41 A CA 1.813 53.572 52.037 -0.464 0.000 0.765 41 A CB -2.208 16.381 19.000 -0.684 0.000 1.071 41 A HN 2.257 nan 8.150 nan 0.000 0.401 42 G N -2.457 106.264 108.800 -0.131 0.000 2.179 42 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.260 42 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.260 42 G C 0.356 175.216 174.900 -0.066 0.000 0.977 42 G CA 0.901 45.951 45.100 -0.083 0.000 0.641 42 G HN 1.885 nan 8.290 nan 0.000 0.533 43 T N 1.206 115.726 114.554 -0.057 0.000 2.807 43 T HA 0.592 4.941 4.350 -0.001 0.000 0.279 43 T C -0.206 174.487 174.700 -0.011 0.000 0.993 43 T CA 0.107 62.187 62.100 -0.034 0.000 0.970 43 T CB 1.818 70.672 68.868 -0.022 0.000 0.950 43 T HN 0.145 nan 8.240 nan 0.000 0.441 44 T N 4.683 119.225 114.554 -0.020 0.000 2.853 44 T HA 0.358 4.707 4.350 -0.001 0.000 0.317 44 T C 0.465 175.159 174.700 -0.011 0.000 1.059 44 T CA -0.635 61.457 62.100 -0.012 0.000 0.954 44 T CB 0.334 69.188 68.868 -0.023 0.000 0.994 44 T HN 0.330 nan 8.240 nan 0.000 0.479 45 R N 1.804 122.305 120.500 0.002 0.000 2.577 45 R HA 0.685 5.024 4.340 -0.001 0.000 0.269 45 R C -0.870 175.430 176.300 0.001 0.000 1.084 45 R CA -0.929 55.172 56.100 0.002 0.000 1.163 45 R CB 0.608 30.915 30.300 0.011 0.000 1.100 45 R HN 0.284 nan 8.270 nan 0.000 0.547 46 L N 1.890 123.117 121.223 0.006 0.000 2.611 46 L HA 0.296 4.636 4.340 -0.001 0.000 0.263 46 L C -1.640 175.249 176.870 0.032 0.000 0.969 46 L CA -0.395 54.454 54.840 0.015 0.000 0.894 46 L CB 1.698 43.767 42.059 0.016 0.000 1.229 46 L HN 0.478 nan 8.230 nan 0.000 0.416 47 N N 2.222 120.942 118.700 0.033 0.000 2.663 47 N HA 0.209 4.948 4.740 -0.001 0.000 0.250 47 N C 1.244 176.793 175.510 0.064 0.000 1.129 47 N CA 0.529 53.605 53.050 0.044 0.000 0.995 47 N CB 0.953 39.459 38.487 0.031 0.000 1.324 47 N HN 0.736 nan 8.380 nan 0.000 0.512 48 T N -1.245 113.370 114.554 0.100 0.000 2.881 48 T HA -0.109 4.240 4.350 -0.001 0.000 0.270 48 T C 1.519 176.259 174.700 0.067 0.000 1.068 48 T CA 0.675 62.851 62.100 0.126 0.000 1.131 48 T CB 0.002 69.009 68.868 0.230 0.000 0.871 48 T HN 0.158 nan 8.240 nan 0.000 0.479 49 L N 1.233 122.505 121.223 0.081 0.000 2.240 49 L HA 0.324 4.663 4.340 -0.001 0.000 0.211 49 L C 1.718 178.596 176.870 0.013 0.000 1.106 49 L CA 0.468 55.329 54.840 0.035 0.000 0.793 49 L CB -1.076 41.029 42.059 0.077 0.000 0.927 49 L HN 0.236 nan 8.230 nan 0.000 0.446 53 H N 6.729 125.685 119.070 -0.190 0.000 3.038 53 H HA 0.020 4.575 4.556 -0.001 0.000 0.338 53 H C 0.488 175.720 175.328 -0.159 0.000 1.041 53 H CA 1.143 57.055 56.048 -0.226 0.000 1.394 53 H CB 0.832 30.482 29.762 -0.187 0.000 1.357 53 H HN 0.603 nan 8.280 nan 0.000 0.600 54 H N 3.561 122.450 119.070 -0.301 0.000 2.426 54 H HA -0.142 4.413 4.556 -0.001 0.000 0.298 54 H C 1.134 176.510 175.328 0.081 0.000 1.107 54 H CA 1.601 57.582 56.048 -0.112 0.000 1.298 54 H CB 0.176 29.820 29.762 -0.196 0.000 1.377 54 H HN 0.635 nan 8.280 nan 0.000 0.519 55 D N 0.023 120.687 120.400 0.440 0.000 2.289 55 D HA -0.057 4.582 4.640 -0.001 0.000 0.207 55 D C 1.238 177.691 176.300 0.256 0.000 0.966 55 D CA 0.478 54.637 54.000 0.265 0.000 0.868 55 D CB 0.035 40.972 40.800 0.229 0.000 0.943 55 D HN 0.372 nan 8.370 nan 0.000 0.514 56 D N 0.073 120.615 120.400 0.236 0.000 2.346 56 D HA -0.015 4.624 4.640 -0.001 0.000 0.206 56 D C 1.926 178.245 176.300 0.033 0.000 1.001 56 D CA 0.046 54.129 54.000 0.138 0.000 0.871 56 D CB 0.163 40.955 40.800 -0.013 0.000 0.943 56 D HN 0.132 nan 8.370 nan 0.000 0.518 57 R N 1.243 121.790 120.500 0.079 0.000 2.117 57 R HA -0.146 4.193 4.340 -0.001 0.000 0.243 57 R C 1.394 177.664 176.300 -0.049 0.000 1.143 57 R CA 0.953 57.032 56.100 -0.036 0.000 0.968 57 R CB -0.291 30.024 30.300 0.024 0.000 0.863 57 R HN 0.319 nan 8.270 nan 0.000 0.444 61 S N 0.870 116.316 115.700 -0.423 0.000 2.408 61 S HA -0.309 4.160 4.470 -0.001 0.000 0.241 61 S C 1.284 175.807 174.600 -0.128 0.000 1.080 61 S CA 2.782 60.866 58.200 -0.194 0.000 1.109 61 S CB -0.441 62.715 63.200 -0.074 0.000 0.966 61 S HN 0.486 nan 8.310 nan 0.000 0.449 62 N N 0.781 119.388 118.700 -0.154 0.000 2.207 62 N HA 0.070 4.809 4.740 -0.001 0.000 0.182 62 N C 1.710 177.165 175.510 -0.092 0.000 1.020 62 N CA 1.188 54.183 53.050 -0.093 0.000 0.858 62 N CB -0.503 37.931 38.487 -0.089 0.000 0.991 62 N HN 0.311 nan 8.380 nan 0.000 0.427 63 A N 0.206 122.933 122.820 -0.154 0.000 1.884 63 A HA -0.217 4.102 4.320 -0.001 0.000 0.219 63 A C 1.883 179.492 177.584 0.041 0.000 1.197 63 A CA 1.603 53.580 52.037 -0.100 0.000 0.637 63 A CB -1.429 17.486 19.000 -0.141 0.000 0.827 63 A HN 0.460 nan 8.150 nan 0.000 0.450 64 Y N 1.340 121.618 120.300 -0.037 0.000 2.114 64 Y HA -0.229 4.320 4.550 -0.002 0.000 0.282 64 Y C 3.140 178.995 175.900 -0.075 0.000 1.165 64 Y CA 1.097 59.177 58.100 -0.034 0.000 1.148 64 Y CB -1.280 37.167 38.460 -0.022 0.000 0.972 64 Y HN 0.421 nan 8.280 nan 0.000 0.504 65 S N -0.392 115.365 115.700 0.095 0.000 2.383 65 S HA -0.155 4.314 4.470 -0.001 0.000 0.227 65 S C 1.882 176.481 174.600 -0.002 0.000 1.026 65 S CA 1.302 59.510 58.200 0.014 0.000 0.981 65 S CB -0.210 62.998 63.200 0.013 0.000 0.818 65 S HN 0.205 nan 8.310 nan 0.000 0.472 66 K N 1.024 121.430 120.400 0.009 0.000 2.155 66 K HA 0.221 4.540 4.320 -0.001 0.000 0.203 66 K C 1.663 178.343 176.600 0.133 0.000 1.052 66 K CA 0.571 56.871 56.287 0.021 0.000 0.948 66 K CB -0.517 31.927 32.500 -0.093 0.000 0.728 66 K HN 0.188 nan 8.250 nan 0.000 0.448 67 L N 0.280 121.572 121.223 0.116 0.000 2.341 67 L HA 0.069 4.408 4.340 -0.001 0.000 0.214 67 L C 2.054 178.938 176.870 0.025 0.000 1.115 67 L CA 1.111 56.083 54.840 0.219 0.000 0.820 67 L CB -0.219 41.967 42.059 0.211 0.000 0.944 67 L HN 0.055 nan 8.230 nan 0.000 0.452 68 R N 0.287 120.631 120.500 -0.259 0.000 2.092 68 R HA -0.145 4.194 4.340 -0.001 0.000 0.231 68 R C 1.860 178.037 176.300 -0.205 0.000 1.119 68 R CA 1.599 57.260 56.100 -0.731 0.000 0.970 68 R CB 0.030 30.029 30.300 -0.502 0.000 0.864 68 R HN 0.629 nan 8.270 nan 0.000 0.440 69 E N -0.772 119.448 120.200 0.034 0.000 2.442 69 E HA 0.182 4.532 4.350 -0.001 0.000 0.195 69 E C 0.013 176.697 176.600 0.139 0.000 1.030 69 E CA 0.197 56.666 56.400 0.114 0.000 0.869 69 E CB 0.470 30.207 29.700 0.062 0.000 0.857 69 E HN 0.132 nan 8.360 nan 0.000 0.505 70 A N 0.942 123.887 122.820 0.209 0.000 2.586 70 A HA 0.391 4.710 4.320 -0.001 0.000 0.291 70 A C -1.509 176.040 177.584 -0.058 0.000 1.062 70 A CA -0.901 51.032 52.037 -0.175 0.000 0.666 70 A CB 1.090 19.948 19.000 -0.237 0.000 1.281 70 A HN 0.055 nan 8.150 nan 0.000 0.421 71 K N 1.000 121.165 120.400 -0.392 0.000 2.402 71 K HA 0.400 4.719 4.320 -0.001 0.000 0.285 71 K C -0.925 175.566 176.600 -0.182 0.000 1.054 71 K CA 0.639 56.895 56.287 -0.053 0.000 1.001 71 K CB -0.180 32.241 32.500 -0.132 0.000 0.946 71 K HN 0.757 nan 8.250 nan 0.000 0.473 72 H N 0.740 119.906 119.070 0.160 0.000 2.894 72 H HA 0.264 4.819 4.556 -0.001 0.000 0.367 72 H C -1.130 174.273 175.328 0.125 0.000 1.144 72 H CA -0.771 55.345 56.048 0.113 0.000 1.180 72 H CB 2.155 31.980 29.762 0.105 0.000 1.758 72 H HN 0.474 nan 8.280 nan 0.000 0.541 73 S N 2.159 118.004 115.700 0.242 0.000 2.509 73 S HA 0.616 5.085 4.470 -0.001 0.000 0.297 73 S C -1.273 173.423 174.600 0.160 0.000 1.118 73 S CA -0.576 57.734 58.200 0.183 0.000 1.074 73 S CB 1.167 64.451 63.200 0.141 0.000 1.038 73 S HN 0.391 nan 8.310 nan 0.000 0.498 74 L N 2.255 123.562 121.223 0.139 0.000 2.545 74 L HA 0.588 4.927 4.340 -0.001 0.000 0.258 74 L C -1.213 175.695 176.870 0.064 0.000 0.942 74 L CA 0.077 54.969 54.840 0.087 0.000 0.855 74 L CB 2.299 44.394 42.059 0.059 0.000 1.374 74 L HN 0.619 nan 8.230 nan 0.000 0.411 75 T N 5.107 119.662 114.554 0.001 0.000 2.815 75 T HA 0.666 5.015 4.350 -0.001 0.000 0.289 75 T C -0.731 173.906 174.700 -0.105 0.000 1.000 75 T CA -0.284 61.738 62.100 -0.130 0.000 0.958 75 T CB 0.720 69.476 68.868 -0.186 0.000 0.944 75 T HN 0.427 nan 8.240 nan 0.000 0.442 76 L N 3.029 124.190 121.223 -0.104 0.000 2.334 76 L HA 0.772 5.112 4.340 -0.001 0.000 0.273 76 L C -0.565 176.230 176.870 -0.125 0.000 1.013 76 L CA -1.284 53.540 54.840 -0.028 0.000 0.816 76 L CB 1.974 44.115 42.059 0.137 0.000 1.278 76 L HN 0.296 nan 8.230 nan 0.000 0.431 77 V N 2.592 122.482 119.914 -0.040 0.000 2.448 77 V HA 0.550 4.669 4.120 -0.001 0.000 0.295 77 V C -0.913 175.278 176.094 0.162 0.000 1.025 77 V CA -0.553 61.722 62.300 -0.042 0.000 0.859 77 V CB 1.201 33.032 31.823 0.014 0.000 0.988 77 V HN 0.696 nan 8.190 nan 0.000 0.431 78 Y N 2.491 122.914 120.300 0.205 0.000 2.725 78 Y HA 0.805 5.354 4.550 -0.001 0.000 0.333 78 Y C -0.671 175.124 175.900 -0.174 0.000 1.242 78 Y CA -2.039 56.102 58.100 0.069 0.000 1.059 78 Y CB 1.132 39.582 38.460 -0.017 0.000 1.306 78 Y HN 0.430 nan 8.280 nan 0.000 0.454 79 R N 1.670 122.054 120.500 -0.193 0.000 2.486 79 R HA 0.785 5.124 4.340 -0.001 0.000 0.286 79 R C -0.788 175.522 176.300 0.017 0.000 0.999 79 R CA -0.673 55.170 56.100 -0.429 0.000 0.993 79 R CB 1.632 31.470 30.300 -0.770 0.000 1.084 79 R HN 0.814 nan 8.270 nan 0.000 0.487 80 I N -2.176 118.412 120.570 0.030 0.000 2.892 80 I HA 0.692 4.861 4.170 -0.001 0.000 0.306 80 I C -0.954 175.195 176.117 0.053 0.000 1.078 80 I CA -1.259 60.104 61.300 0.105 0.000 1.032 80 I CB 2.348 40.483 38.000 0.223 0.000 1.229 80 I HN 0.175 nan 8.210 nan 0.000 0.435 81 V N 2.164 122.094 119.914 0.027 0.000 2.638 81 V HA 0.501 4.620 4.120 -0.001 0.000 0.306 81 V C 0.422 176.530 176.094 0.024 0.000 1.052 81 V CA -0.358 61.940 62.300 -0.004 0.000 0.885 81 V CB 1.833 33.609 31.823 -0.078 0.000 0.999 81 V HN 1.016 nan 8.190 nan 0.000 0.424 82 T N 1.946 116.532 114.554 0.053 0.000 2.816 82 T HA 0.351 4.701 4.350 -0.001 0.000 0.282 82 T C -1.827 172.885 174.700 0.019 0.000 0.993 82 T CA -1.623 60.514 62.100 0.061 0.000 0.994 82 T CB 1.326 70.253 68.868 0.097 0.000 1.025 82 T HN 0.457 nan 8.240 nan 0.000 0.529 83 P HA 0.091 nan 4.420 nan 0.000 0.226 83 P C 0.691 177.995 177.300 0.007 0.000 1.153 83 P CA 0.605 63.709 63.100 0.006 0.000 0.777 83 P CB 0.009 31.714 31.700 0.009 0.000 0.794 84 E N -1.281 118.928 120.200 0.014 0.000 2.489 84 E HA 0.251 4.600 4.350 -0.001 0.000 0.193 84 E C 1.346 177.948 176.600 0.003 0.000 1.057 84 E CA 0.571 56.978 56.400 0.012 0.000 0.866 84 E CB -0.599 29.114 29.700 0.021 0.000 0.916 84 E HN 0.128 nan 8.360 nan 0.000 0.500 85 G N 1.361 110.159 108.800 -0.004 0.000 2.131 85 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.223 85 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.223 85 G C 0.121 175.002 174.900 -0.032 0.000 0.990 85 G CA 0.185 45.274 45.100 -0.018 0.000 0.671 85 G HN 0.216 nan 8.290 nan 0.000 0.521 86 K N 0.132 120.511 120.400 -0.035 0.000 2.201 86 K HA 0.720 5.039 4.320 -0.001 0.000 0.278 86 K C 0.198 176.693 176.600 -0.174 0.000 1.027 86 K CA -0.895 55.332 56.287 -0.101 0.000 0.909 86 K CB 0.860 33.309 32.500 -0.085 0.000 1.062 86 K HN 0.271 nan 8.250 nan 0.000 0.465 87 L N 4.404 125.480 121.223 -0.245 0.000 2.325 87 L HA 0.412 4.751 4.340 -0.001 0.000 0.279 87 L C -1.128 175.484 176.870 -0.429 0.000 1.054 87 L CA -0.226 54.469 54.840 -0.242 0.000 0.804 87 L CB 0.905 42.863 42.059 -0.168 0.000 1.200 87 L HN 0.722 nan 8.230 nan 0.000 0.436 88 H N 2.723 121.755 119.070 -0.064 0.000 2.771 88 H HA 0.221 4.776 4.556 -0.002 0.000 0.361 88 H C -1.692 173.555 175.328 -0.135 0.000 1.108 88 H CA -0.465 55.560 56.048 -0.038 0.000 1.201 88 H CB 1.221 30.996 29.762 0.022 0.000 1.681 88 H HN 0.677 nan 8.280 nan 0.000 0.534 89 W N 4.079 125.406 121.300 0.044 0.000 2.338 89 W HA 0.364 5.024 4.660 -0.001 0.000 0.307 89 W C 0.406 176.847 176.519 -0.130 0.000 1.167 89 W CA -0.473 56.852 57.345 -0.034 0.000 1.208 89 W CB 0.473 29.899 29.460 -0.057 0.000 1.228 89 W HN 0.449 nan 8.180 nan 0.000 0.499 90 I N -0.362 120.205 120.570 -0.006 0.000 2.846 90 I HA 0.579 4.748 4.170 -0.001 0.000 0.307 90 I C -0.785 175.162 176.117 -0.283 0.000 1.053 90 I CA -1.272 59.916 61.300 -0.187 0.000 1.050 90 I CB 2.193 40.092 38.000 -0.169 0.000 1.239 90 I HN 0.367 nan 8.210 nan 0.000 0.439 91 E N 2.608 122.676 120.200 -0.219 0.000 2.158 91 E HA 0.318 4.667 4.350 -0.001 0.000 0.271 91 E C -1.738 174.749 176.600 -0.189 0.000 0.911 91 E CA -0.587 55.678 56.400 -0.226 0.000 0.767 91 E CB 1.211 30.834 29.700 -0.128 0.000 1.120 91 E HN 0.735 nan 8.360 nan 0.000 0.405 92 D N 4.068 124.309 120.400 -0.264 0.000 2.469 92 D HA 0.198 4.837 4.640 -0.001 0.000 0.251 92 D C -0.823 175.411 176.300 -0.109 0.000 1.173 92 D CA -0.294 53.659 54.000 -0.078 0.000 0.882 92 D CB 0.467 41.270 40.800 0.005 0.000 1.129 92 D HN 0.533 nan 8.370 nan 0.000 0.549 96 S N 0.667 116.538 115.700 0.286 0.000 2.610 96 S HA 0.760 5.229 4.470 -0.001 0.000 0.273 96 S C 0.092 174.889 174.600 0.328 0.000 1.274 96 S CA -0.487 57.932 58.200 0.365 0.000 1.023 96 S CB 1.581 65.096 63.200 0.525 0.000 0.962 96 S HN 0.637 nan 8.310 nan 0.000 0.523 97 S N 0.952 116.743 115.700 0.153 0.000 2.599 97 S HA 0.842 5.311 4.470 -0.001 0.000 0.287 97 S C -1.280 173.255 174.600 -0.108 0.000 1.105 97 S CA -0.890 57.390 58.200 0.134 0.000 0.899 97 S CB 0.672 63.882 63.200 0.017 0.000 1.100 97 S HN 0.679 nan 8.310 nan 0.000 0.482 98 F N 1.102 121.073 119.950 0.036 0.000 2.581 98 F HA 0.546 5.072 4.527 -0.001 0.000 0.311 98 F C 0.753 176.558 175.800 0.008 0.000 1.113 98 F CA -0.655 57.371 58.000 0.043 0.000 0.935 98 F CB 2.447 41.494 39.000 0.078 0.000 1.232 98 F HN 0.885 nan 8.300 nan 0.000 0.445 99 S N 0.716 116.491 115.700 0.124 0.000 2.580 99 S HA 0.001 4.470 4.470 -0.001 0.000 0.266 99 S C 0.773 175.437 174.600 0.107 0.000 1.354 99 S CA -0.404 57.842 58.200 0.077 0.000 1.008 99 S CB 0.597 63.821 63.200 0.040 0.000 0.898 99 S HN 0.713 nan 8.310 nan 0.000 0.555 100 D N 0.349 120.787 120.400 0.064 0.000 2.263 100 D HA -0.091 4.548 4.640 -0.001 0.000 0.208 100 D C 0.454 176.787 176.300 0.054 0.000 0.971 100 D CA 1.093 55.124 54.000 0.053 0.000 0.867 100 D CB -0.170 40.649 40.800 0.032 0.000 0.929 100 D HN 0.585 nan 8.370 nan 0.000 0.492 101 D N -0.680 119.757 120.400 0.061 0.000 2.340 101 D HA 0.102 4.741 4.640 -0.001 0.000 0.220 101 D C 1.510 177.859 176.300 0.081 0.000 1.039 101 D CA 0.381 54.415 54.000 0.057 0.000 0.866 101 D CB 0.598 41.426 40.800 0.047 0.000 0.913 101 D HN 0.254 nan 8.370 nan 0.000 0.523 102 G N 0.625 109.500 108.800 0.125 0.000 2.141 102 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.231 102 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.231 102 G C 0.210 175.305 174.900 0.326 0.000 0.984 102 G CA -0.290 44.920 45.100 0.183 0.000 0.660 102 G HN 0.334 nan 8.290 nan 0.000 0.525 103 L N 0.760 122.130 121.223 0.245 0.000 2.331 103 L HA 0.538 4.877 4.340 -0.001 0.000 0.278 103 L C 1.030 177.982 176.870 0.136 0.000 1.106 103 L CA -1.078 53.885 54.840 0.206 0.000 0.824 103 L CB 0.530 42.641 42.059 0.087 0.000 1.142 103 L HN 0.207 nan 8.230 nan 0.000 0.443 104 F N 3.271 123.130 119.950 -0.150 0.000 2.578 104 F HA -0.009 4.517 4.527 -0.002 0.000 0.376 104 F C 0.983 176.541 175.800 -0.404 0.000 1.085 104 F CA -0.034 57.550 58.000 -0.694 0.000 1.260 104 F CB 0.763 39.485 39.000 -0.463 0.000 1.095 104 F HN 0.472 nan 8.300 nan 0.000 0.573 105 S N 3.495 118.542 115.700 -1.089 0.000 2.846 105 S HA 0.629 5.098 4.470 -0.001 0.000 0.249 105 S C 0.245 174.308 174.600 -0.896 0.000 1.028 105 S CA -0.009 57.729 58.200 -0.770 0.000 1.043 105 S CB -0.432 62.543 63.200 -0.375 0.000 0.990 105 S HN 1.670 nan 8.310 nan 0.000 0.564 106 G N 0.885 108.708 108.800 -1.629 0.000 2.392 106 G HA2 0.170 4.129 3.960 -0.001 0.000 0.677 106 G HA3 0.170 4.129 3.960 -0.001 0.000 0.677 106 G C -1.444 173.249 174.900 -0.345 0.000 1.334 106 G CA -0.959 43.600 45.100 -0.903 0.000 0.961 106 G HN 0.392 nan 8.290 nan 0.000 0.616 107 I N 1.030 121.575 120.570 -0.041 0.000 2.433 107 I HA 0.380 4.549 4.170 -0.001 0.000 0.292 107 I C -0.858 175.276 176.117 0.029 0.000 1.001 107 I CA -0.814 60.540 61.300 0.090 0.000 1.119 107 I CB 2.036 40.120 38.000 0.140 0.000 1.289 107 I HN 0.344 nan 8.210 nan 0.000 0.438 108 D N 5.004 125.437 120.400 0.055 0.000 2.375 108 D HA 0.598 5.237 4.640 -0.001 0.000 0.247 108 D C -0.215 176.137 176.300 0.086 0.000 1.061 108 D CA -0.065 53.962 54.000 0.045 0.000 0.834 108 D CB 2.641 43.457 40.800 0.027 0.000 1.247 108 D HN 0.749 nan 8.370 nan 0.000 0.489 109 G N 0.645 109.497 108.800 0.087 0.000 2.725 109 G HA2 0.679 4.638 3.960 -0.001 0.000 0.288 109 G HA3 0.679 4.638 3.960 -0.001 0.000 0.288 109 G C -1.487 173.483 174.900 0.116 0.000 1.399 109 G CA -0.577 44.599 45.100 0.126 0.000 0.859 109 G HN 0.458 nan 8.290 nan 0.000 0.479 110 I N -0.323 120.340 120.570 0.155 0.000 2.619 110 I HA 0.597 4.766 4.170 -0.001 0.000 0.292 110 I C -1.661 174.577 176.117 0.201 0.000 1.100 110 I CA -1.026 60.362 61.300 0.147 0.000 1.043 110 I CB 1.968 40.027 38.000 0.098 0.000 1.239 110 I HN 0.279 nan 8.210 nan 0.000 0.420 111 L N 7.587 128.924 121.223 0.191 0.000 2.329 111 L HA 0.650 4.989 4.340 -0.001 0.000 0.279 111 L C -0.470 176.570 176.870 0.283 0.000 1.014 111 L CA -0.529 54.450 54.840 0.231 0.000 0.814 111 L CB 1.179 43.399 42.059 0.270 0.000 1.257 111 L HN 0.826 nan 8.230 nan 0.000 0.424 112 C N 0.598 120.007 119.300 0.182 0.000 3.171 112 C HA 0.798 5.257 4.460 -0.001 0.000 0.308 112 C C -0.203 174.619 174.990 -0.279 0.000 1.334 112 C CA -1.028 58.029 59.018 0.066 0.000 1.473 112 C CB 1.625 29.407 27.740 0.070 0.000 1.866 112 C HN 0.927 nan 8.230 nan 0.000 0.465 113 E N 0.635 120.479 120.200 -0.595 0.000 2.283 113 E HA 0.591 4.940 4.350 -0.001 0.000 0.271 113 E C -1.142 175.315 176.600 -0.238 0.000 1.031 113 E CA -0.506 55.526 56.400 -0.615 0.000 0.868 113 E CB 1.509 30.683 29.700 -0.875 0.000 1.094 113 E HN 0.630 nan 8.360 nan 0.000 0.401 114 V N 4.607 124.449 119.914 -0.120 0.000 2.348 114 V HA 0.200 4.319 4.120 -0.001 0.000 0.270 114 V C 0.481 176.561 176.094 -0.025 0.000 1.037 114 V CA -0.280 61.987 62.300 -0.055 0.000 0.872 114 V CB 0.574 32.376 31.823 -0.036 0.000 1.002 114 V HN 0.860 nan 8.190 nan 0.000 0.464 115 T N 0.000 114.533 114.554 -0.036 0.000 3.816 115 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 115 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 115 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 115 T HN 0.000 nan 8.240 nan 0.000 0.658