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 3lis_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLIRRLKDAR LRAGISQEKL GVLAGIDEAS ASARMNQYEK GKHAPDFEMA DATA SEQUENCE NRLAKVLKIP VSYLYTPEDD LAQIILTWNE LNEQERKRIN FYIRKK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.144 176.300 -0.260 0.000 1.140 1 M CA 0.000 55.002 55.300 -0.497 0.000 0.988 1 M CB 0.000 32.278 32.600 -0.536 0.000 1.302 2 L N 5.820 126.880 121.223 -0.271 0.000 2.315 2 L HA 0.287 4.833 4.340 0.344 0.000 0.283 2 L C 1.638 178.430 176.870 -0.130 0.000 1.089 2 L CA -0.345 54.399 54.840 -0.161 0.000 0.833 2 L CB 0.806 42.769 42.059 -0.160 0.000 1.170 2 L HN 0.806 nan 8.230 nan 0.000 0.442 3 I N 1.094 121.618 120.570 -0.076 0.000 2.361 3 I HA -0.247 4.129 4.170 0.344 0.000 0.251 3 I C 2.493 178.594 176.117 -0.028 0.000 1.133 3 I CA 1.314 62.591 61.300 -0.038 0.000 1.413 3 I CB -0.383 37.612 38.000 -0.009 0.000 1.073 3 I HN 0.782 nan 8.210 nan 0.000 0.424 4 R N 1.083 121.559 120.500 -0.039 0.000 2.115 4 R HA -0.019 4.527 4.340 0.344 0.000 0.226 4 R C 2.146 178.434 176.300 -0.020 0.000 1.100 4 R CA 0.512 56.598 56.100 -0.023 0.000 0.980 4 R CB -0.469 29.816 30.300 -0.026 0.000 0.875 4 R HN 0.282 nan 8.270 nan 0.000 0.445 5 R N 1.011 121.465 120.500 -0.078 0.000 2.073 5 R HA -0.092 4.455 4.340 0.344 0.000 0.234 5 R C 2.300 178.643 176.300 0.070 0.000 1.134 5 R CA 1.050 57.099 56.100 -0.086 0.000 0.952 5 R CB -0.944 29.172 30.300 -0.307 0.000 0.850 5 R HN 0.278 nan 8.270 nan 0.000 0.433 6 L N 1.727 122.957 121.223 0.012 0.000 2.017 6 L HA -0.147 4.399 4.340 0.344 0.000 0.208 6 L C 2.392 179.301 176.870 0.064 0.000 1.073 6 L CA 1.938 56.802 54.840 0.041 0.000 0.745 6 L CB -0.524 41.538 42.059 0.005 0.000 0.894 6 L HN 0.050 nan 8.230 nan 0.000 0.432 7 K N -0.831 119.598 120.400 0.049 0.000 2.026 7 K HA -0.203 4.323 4.320 0.344 0.000 0.208 7 K C 1.807 178.444 176.600 0.060 0.000 1.048 7 K CA 1.812 58.128 56.287 0.049 0.000 0.929 7 K CB -0.197 32.324 32.500 0.035 0.000 0.713 7 K HN 0.371 nan 8.250 nan 0.000 0.439 8 D N 0.322 120.770 120.400 0.079 0.000 2.123 8 D HA -0.161 4.685 4.640 0.344 0.000 0.196 8 D C 1.758 178.117 176.300 0.099 0.000 0.992 8 D CA 1.496 55.555 54.000 0.098 0.000 0.833 8 D CB -0.242 40.645 40.800 0.144 0.000 0.954 8 D HN 0.380 nan 8.370 nan 0.000 0.455 9 A N 0.650 123.550 122.820 0.134 0.000 1.930 9 A HA -0.160 4.366 4.320 0.344 0.000 0.217 9 A C 2.173 179.781 177.584 0.040 0.000 1.175 9 A CA 1.436 53.518 52.037 0.074 0.000 0.627 9 A CB -0.412 18.648 19.000 0.101 0.000 0.815 9 A HN 0.132 nan 8.150 nan 0.000 0.443 10 R N -0.223 120.307 120.500 0.050 0.000 2.066 10 R HA -0.018 4.528 4.340 0.344 0.000 0.232 10 R C 1.900 178.216 176.300 0.027 0.000 1.131 10 R CA 1.398 57.519 56.100 0.036 0.000 0.955 10 R CB -0.399 29.926 30.300 0.042 0.000 0.851 10 R HN 0.497 nan 8.270 nan 0.000 0.432 11 L N 0.253 121.495 121.223 0.031 0.000 2.083 11 L HA -0.152 4.394 4.340 0.344 0.000 0.209 11 L C 2.855 179.735 176.870 0.017 0.000 1.083 11 L CA 1.472 56.326 54.840 0.024 0.000 0.752 11 L CB -0.417 41.658 42.059 0.027 0.000 0.899 11 L HN 0.263 nan 8.230 nan 0.000 0.433 12 R N 0.278 120.787 120.500 0.016 0.000 2.092 12 R HA -0.110 4.436 4.340 0.344 0.000 0.231 12 R C 2.290 178.588 176.300 -0.004 0.000 1.119 12 R CA 1.196 57.297 56.100 0.003 0.000 0.970 12 R CB -0.151 30.144 30.300 -0.009 0.000 0.864 12 R HN 0.318 nan 8.270 nan 0.000 0.440 13 A N -0.203 122.616 122.820 -0.002 0.000 2.014 13 A HA 0.112 4.638 4.320 0.344 0.000 0.218 13 A C 1.493 179.077 177.584 0.001 0.000 1.163 13 A CA 1.068 53.103 52.037 -0.003 0.000 0.652 13 A CB -0.470 18.529 19.000 -0.000 0.000 0.808 13 A HN 0.574 nan 8.150 nan 0.000 0.449 14 G N -0.611 108.192 108.800 0.005 0.000 2.149 14 G HA2 -0.201 3.965 3.960 0.344 0.000 0.235 14 G HA3 -0.201 3.965 3.960 0.344 0.000 0.235 14 G C 0.115 175.019 174.900 0.007 0.000 1.018 14 G CA 0.335 45.438 45.100 0.006 0.000 0.728 14 G HN 1.461 nan 8.290 nan 0.000 0.508 15 I N -1.831 118.745 120.570 0.010 0.000 2.693 15 I HA 0.862 5.238 4.170 0.344 0.000 0.303 15 I C 0.571 176.697 176.117 0.015 0.000 1.025 15 I CA -0.603 60.704 61.300 0.011 0.000 1.086 15 I CB 2.070 40.077 38.000 0.012 0.000 1.268 15 I HN 0.296 nan 8.210 nan 0.000 0.440 16 S N 3.203 118.911 115.700 0.013 0.000 2.608 16 S HA 0.191 4.867 4.470 0.344 0.000 0.261 16 S C 0.719 175.331 174.600 0.019 0.000 1.314 16 S CA -0.344 57.865 58.200 0.014 0.000 0.992 16 S CB 1.344 64.550 63.200 0.010 0.000 0.935 16 S HN 0.849 nan 8.310 nan 0.000 0.564 17 Q N 0.346 120.157 119.800 0.019 0.000 2.096 17 Q HA -0.208 4.338 4.340 0.344 0.000 0.204 17 Q C 2.206 178.218 176.000 0.020 0.000 0.982 17 Q CA 1.933 57.750 55.803 0.023 0.000 0.850 17 Q CB -0.241 28.508 28.738 0.018 0.000 0.901 17 Q HN 0.946 nan 8.270 nan 0.000 0.422 18 E N 1.109 121.317 120.200 0.012 0.000 2.051 18 E HA -0.242 4.314 4.350 0.344 0.000 0.192 18 E C 1.945 178.553 176.600 0.013 0.000 0.991 18 E CA 1.244 57.649 56.400 0.009 0.000 0.799 18 E CB 0.052 29.755 29.700 0.005 0.000 0.748 18 E HN 0.120 nan 8.360 nan 0.000 0.449 19 K N 0.127 120.535 120.400 0.014 0.000 2.097 19 K HA -0.170 4.356 4.320 0.344 0.000 0.206 19 K C 2.231 178.843 176.600 0.020 0.000 1.049 19 K CA 1.095 57.391 56.287 0.014 0.000 0.933 19 K CB -0.162 32.345 32.500 0.012 0.000 0.717 19 K HN 0.165 nan 8.250 nan 0.000 0.442 20 L N 0.666 121.905 121.223 0.026 0.000 1.994 20 L HA 0.008 4.554 4.340 0.344 0.000 0.208 20 L C 2.154 179.051 176.870 0.044 0.000 1.071 20 L CA 2.409 57.271 54.840 0.036 0.000 0.745 20 L CB -1.216 40.871 42.059 0.046 0.000 0.892 20 L HN 0.260 nan 8.230 nan 0.000 0.431 21 G N -0.775 108.053 108.800 0.046 0.000 2.476 21 G HA2 -0.237 3.929 3.960 0.344 0.000 0.218 21 G HA3 -0.237 3.929 3.960 0.344 0.000 0.218 21 G C 1.554 176.474 174.900 0.035 0.000 1.164 21 G CA 1.285 46.413 45.100 0.048 0.000 0.768 21 G HN 0.354 nan 8.290 nan 0.000 0.560 22 V N 1.029 120.957 119.914 0.023 0.000 2.261 22 V HA -0.140 4.186 4.120 0.344 0.000 0.246 22 V C 2.907 179.012 176.094 0.018 0.000 1.047 22 V CA 1.689 63.999 62.300 0.017 0.000 1.015 22 V CB -0.471 31.359 31.823 0.011 0.000 0.642 22 V HN 0.367 nan 8.190 nan 0.000 0.446 23 L N 0.141 121.375 121.223 0.018 0.000 2.265 23 L HA -0.098 4.448 4.340 0.344 0.000 0.215 23 L C 2.307 179.189 176.870 0.019 0.000 1.117 23 L CA 1.207 56.057 54.840 0.016 0.000 0.782 23 L CB -0.604 41.464 42.059 0.014 0.000 0.914 23 L HN 0.360 nan 8.230 nan 0.000 0.441 24 A N -0.584 122.253 122.820 0.028 0.000 2.251 24 A HA 0.375 4.901 4.320 0.344 0.000 0.209 24 A C 1.678 179.281 177.584 0.032 0.000 1.187 24 A CA 0.674 52.731 52.037 0.033 0.000 0.823 24 A CB -0.165 18.867 19.000 0.055 0.000 0.846 24 A HN 0.480 nan 8.150 nan 0.000 0.486 25 G N -0.914 107.902 108.800 0.026 0.000 2.144 25 G HA2 -0.170 3.996 3.960 0.344 0.000 0.218 25 G HA3 -0.170 3.996 3.960 0.344 0.000 0.218 25 G C 0.015 174.928 174.900 0.022 0.000 0.988 25 G CA 0.037 45.149 45.100 0.021 0.000 0.659 25 G HN 0.400 nan 8.290 nan 0.000 0.522 26 I N 1.316 121.902 120.570 0.026 0.000 2.428 26 I HA 0.259 4.635 4.170 0.344 0.000 0.289 26 I C 0.668 176.790 176.117 0.009 0.000 1.019 26 I CA -0.674 60.638 61.300 0.020 0.000 1.351 26 I CB 1.030 39.044 38.000 0.023 0.000 1.412 26 I HN 0.176 nan 8.210 nan 0.000 0.513 27 D N 5.593 125.995 120.400 0.004 0.000 2.586 27 D HA -0.102 4.744 4.640 0.344 0.000 0.234 27 D C 1.278 177.578 176.300 -0.001 0.000 1.132 27 D CA 0.371 54.371 54.000 0.001 0.000 0.860 27 D CB 0.842 41.641 40.800 -0.002 0.000 1.159 27 D HN 0.529 nan 8.370 nan 0.000 0.490 28 E N 3.313 123.513 120.200 0.000 0.000 2.209 28 E HA -0.242 4.314 4.350 0.344 0.000 0.196 28 E C 1.838 178.436 176.600 -0.003 0.000 0.993 28 E CA 1.061 57.462 56.400 -0.000 0.000 0.819 28 E CB -0.307 29.394 29.700 0.001 0.000 0.745 28 E HN 0.588 nan 8.360 nan 0.000 0.477 29 A N 1.540 124.357 122.820 -0.004 0.000 1.978 29 A HA -0.125 4.402 4.320 0.344 0.000 0.220 29 A C 2.180 179.758 177.584 -0.010 0.000 1.170 29 A CA 1.679 53.713 52.037 -0.006 0.000 0.636 29 A CB -0.151 18.846 19.000 -0.005 0.000 0.810 29 A HN 0.200 nan 8.150 nan 0.000 0.448 30 S N -1.191 114.501 115.700 -0.013 0.000 2.540 30 S HA 0.439 5.115 4.470 0.344 0.000 0.222 30 S C 1.877 176.460 174.600 -0.028 0.000 1.008 30 S CA 0.336 58.523 58.200 -0.022 0.000 0.939 30 S CB 0.282 63.467 63.200 -0.026 0.000 0.865 30 S HN 0.731 nan 8.310 nan 0.000 0.499 31 A N 2.998 125.808 122.820 -0.017 0.000 1.849 31 A HA -0.183 4.343 4.320 0.344 0.000 0.217 31 A C 2.391 179.963 177.584 -0.020 0.000 1.202 31 A CA 2.417 54.446 52.037 -0.013 0.000 0.629 31 A CB -1.351 17.649 19.000 0.001 0.000 0.834 31 A HN 0.635 nan 8.150 nan 0.000 0.447 32 S N 0.164 115.855 115.700 -0.014 0.000 2.368 32 S HA 0.005 4.681 4.470 0.344 0.000 0.225 32 S C 2.133 176.715 174.600 -0.029 0.000 1.030 32 S CA 1.581 59.773 58.200 -0.014 0.000 0.999 32 S CB -0.871 62.325 63.200 -0.007 0.000 0.844 32 S HN 1.054 nan 8.310 nan 0.000 0.459 33 A N 2.367 125.165 122.820 -0.036 0.000 1.908 33 A HA -0.065 4.461 4.320 0.344 0.000 0.218 33 A C 2.316 179.847 177.584 -0.088 0.000 1.181 33 A CA 1.880 53.890 52.037 -0.046 0.000 0.627 33 A CB -0.779 18.200 19.000 -0.034 0.000 0.818 33 A HN 0.474 nan 8.150 nan 0.000 0.445 34 R N -0.980 119.446 120.500 -0.124 0.000 2.081 34 R HA -0.049 4.497 4.340 0.344 0.000 0.235 34 R C 2.076 178.145 176.300 -0.386 0.000 1.131 34 R CA 1.875 57.814 56.100 -0.269 0.000 0.960 34 R CB -0.472 29.689 30.300 -0.232 0.000 0.856 34 R HN 0.436 nan 8.270 nan 0.000 0.436 35 M N 0.161 119.667 119.600 -0.157 0.000 2.132 35 M HA -0.068 4.618 4.480 0.344 0.000 0.263 35 M C 1.861 178.158 176.300 -0.004 0.000 1.065 35 M CA 1.515 56.803 55.300 -0.021 0.000 1.122 35 M CB -1.365 31.263 32.600 0.046 0.000 1.365 35 M HN 0.149 nan 8.290 nan 0.000 0.411 36 N N 0.369 119.050 118.700 -0.033 0.000 2.166 36 N HA -0.164 4.782 4.740 0.344 0.000 0.186 36 N C 1.665 177.164 175.510 -0.018 0.000 1.019 36 N CA 1.388 54.431 53.050 -0.012 0.000 0.856 36 N CB -0.004 38.472 38.487 -0.018 0.000 0.993 36 N HN 0.417 nan 8.380 nan 0.000 0.426 37 Q N -1.302 118.456 119.800 -0.069 0.000 2.084 37 Q HA -0.169 4.377 4.340 0.344 0.000 0.202 37 Q C 1.462 177.480 176.000 0.030 0.000 0.978 37 Q CA 1.471 57.235 55.803 -0.066 0.000 0.844 37 Q CB -0.208 28.492 28.738 -0.063 0.000 0.898 37 Q HN 0.493 nan 8.270 nan 0.000 0.426 38 Y N 1.052 121.380 120.300 0.047 0.000 2.181 38 Y HA -0.161 4.561 4.550 0.287 0.000 0.288 38 Y C 1.947 177.850 175.900 0.005 0.000 1.146 38 Y CA 1.005 59.126 58.100 0.035 0.000 1.164 38 Y CB -0.353 38.127 38.460 0.035 0.000 0.982 38 Y HN 0.180 nan 8.280 nan 0.000 0.515 39 E N -0.416 119.883 120.200 0.165 0.000 2.274 39 E HA -0.119 4.437 4.350 0.344 0.000 0.194 39 E C 1.649 178.276 176.600 0.045 0.000 0.996 39 E CA 0.559 57.010 56.400 0.085 0.000 0.840 39 E CB 0.096 29.835 29.700 0.065 0.000 0.772 39 E HN 0.225 nan 8.360 nan 0.000 0.491 40 K N -0.741 119.679 120.400 0.034 0.000 2.367 40 K HA 0.095 4.621 4.320 0.344 0.000 0.194 40 K C 1.119 177.719 176.600 -0.001 0.000 1.027 40 K CA 0.673 56.964 56.287 0.005 0.000 1.075 40 K CB 1.148 33.640 32.500 -0.014 0.000 0.845 40 K HN 0.230 nan 8.250 nan 0.000 0.529 41 G N 1.887 110.699 108.800 0.020 0.000 2.141 41 G HA2 -0.259 3.907 3.960 0.344 0.000 0.242 41 G HA3 -0.259 3.907 3.960 0.344 0.000 0.242 41 G C 0.988 175.875 174.900 -0.021 0.000 0.982 41 G CA 0.380 45.489 45.100 0.015 0.000 0.662 41 G HN 0.110 nan 8.290 nan 0.000 0.527 42 K N -0.083 120.269 120.400 -0.080 0.000 2.057 42 K HA 0.025 4.551 4.320 0.344 0.000 0.206 42 K C 0.819 177.200 176.600 -0.366 0.000 1.050 42 K CA 1.191 57.326 56.287 -0.255 0.000 0.935 42 K CB -0.096 32.186 32.500 -0.362 0.000 0.715 42 K HN 0.662 nan 8.250 nan 0.000 0.439 43 H N -1.557 117.577 119.070 0.105 0.000 2.747 43 H HA 0.504 5.105 4.556 0.075 0.000 0.371 43 H C -0.890 174.592 175.328 0.258 0.000 1.161 43 H CA -1.119 55.027 56.048 0.164 0.000 1.167 43 H CB 1.803 31.662 29.762 0.163 0.000 1.732 43 H HN -0.001 nan 8.280 nan 0.000 0.544 44 A N 3.001 126.008 122.820 0.311 0.000 2.304 44 A HA 0.560 5.086 4.320 0.344 0.000 0.323 44 A C -2.359 175.274 177.584 0.081 0.000 1.195 44 A CA -1.492 50.633 52.037 0.147 0.000 0.826 44 A CB 0.269 19.324 19.000 0.091 0.000 1.184 44 A HN 0.375 nan 8.150 nan 0.000 0.496 45 P HA 0.289 nan 4.420 nan 0.000 0.272 45 P C -0.720 176.563 177.300 -0.027 0.000 1.223 45 P CA -0.240 62.673 63.100 -0.312 0.000 0.784 45 P CB 0.558 31.862 31.700 -0.659 0.000 0.923 46 D N 0.300 120.726 120.400 0.043 0.000 2.411 46 D HA 0.011 4.857 4.640 0.344 0.000 0.251 46 D C 0.725 177.134 176.300 0.182 0.000 1.201 46 D CA -0.489 53.581 54.000 0.117 0.000 0.996 46 D CB -0.014 40.846 40.800 0.100 0.000 1.101 46 D HN 0.170 nan 8.370 nan 0.000 0.504 47 F N 0.308 120.288 119.950 0.049 0.000 2.202 47 F HA -0.116 4.611 4.527 0.334 0.000 0.301 47 F C 1.804 177.630 175.800 0.042 0.000 1.082 47 F CA 1.474 59.507 58.000 0.055 0.000 1.313 47 F CB -0.245 38.743 39.000 -0.020 0.000 1.024 47 F HN 0.295 nan 8.300 nan 0.000 0.495 48 E N -0.442 119.764 120.200 0.010 0.000 2.072 48 E HA -0.230 4.326 4.350 0.344 0.000 0.191 48 E C 2.095 178.643 176.600 -0.086 0.000 0.985 48 E CA 1.590 57.936 56.400 -0.090 0.000 0.801 48 E CB -0.663 29.030 29.700 -0.011 0.000 0.750 48 E HN 0.424 nan 8.360 nan 0.000 0.452 49 M N 0.479 120.062 119.600 -0.029 0.000 2.175 49 M HA 0.061 4.747 4.480 0.344 0.000 0.264 49 M C 1.953 178.215 176.300 -0.063 0.000 1.063 49 M CA 1.678 56.961 55.300 -0.028 0.000 1.119 49 M CB -0.442 32.155 32.600 -0.006 0.000 1.377 49 M HN 0.067 nan 8.290 nan 0.000 0.415 50 A N 0.433 123.218 122.820 -0.058 0.000 1.902 50 A HA -0.190 4.336 4.320 0.344 0.000 0.217 50 A C 2.099 179.645 177.584 -0.064 0.000 1.181 50 A CA 2.026 54.044 52.037 -0.031 0.000 0.623 50 A CB -1.154 17.942 19.000 0.161 0.000 0.818 50 A HN 0.701 nan 8.150 nan 0.000 0.443 51 N N -0.567 118.016 118.700 -0.196 0.000 2.149 51 N HA -0.151 4.795 4.740 0.344 0.000 0.188 51 N C 1.948 177.399 175.510 -0.098 0.000 1.019 51 N CA 1.254 54.178 53.050 -0.209 0.000 0.857 51 N CB -0.251 38.026 38.487 -0.350 0.000 0.997 51 N HN 0.506 nan 8.380 nan 0.000 0.426 52 R N 0.704 121.159 120.500 -0.075 0.000 2.066 52 R HA 0.027 4.573 4.340 0.344 0.000 0.232 52 R C 2.418 178.711 176.300 -0.012 0.000 1.131 52 R CA 0.691 56.772 56.100 -0.033 0.000 0.955 52 R CB -0.280 30.011 30.300 -0.015 0.000 0.851 52 R HN 0.187 nan 8.270 nan 0.000 0.432 53 L N 0.031 121.249 121.223 -0.008 0.000 2.012 53 L HA -0.191 4.355 4.340 0.344 0.000 0.210 53 L C 2.663 179.542 176.870 0.015 0.000 1.073 53 L CA 1.437 56.283 54.840 0.010 0.000 0.748 53 L CB -0.619 41.441 42.059 0.002 0.000 0.891 53 L HN 0.253 nan 8.230 nan 0.000 0.431 54 A N -0.300 122.528 122.820 0.013 0.000 1.972 54 A HA -0.228 4.298 4.320 0.344 0.000 0.219 54 A C 2.430 180.026 177.584 0.019 0.000 1.169 54 A CA 1.750 53.806 52.037 0.033 0.000 0.635 54 A CB -0.412 18.621 19.000 0.054 0.000 0.810 54 A HN 0.324 nan 8.150 nan 0.000 0.446 55 K N -0.175 120.227 120.400 0.004 0.000 2.025 55 K HA -0.076 4.450 4.320 0.344 0.000 0.207 55 K C 1.818 178.420 176.600 0.003 0.000 1.049 55 K CA 1.552 57.840 56.287 0.002 0.000 0.933 55 K CB -0.236 32.260 32.500 -0.007 0.000 0.714 55 K HN 0.254 nan 8.250 nan 0.000 0.438 56 V N 1.732 121.650 119.914 0.006 0.000 2.407 56 V HA -0.218 4.108 4.120 0.344 0.000 0.248 56 V C 2.092 178.189 176.094 0.006 0.000 1.055 56 V CA 1.443 63.748 62.300 0.008 0.000 1.049 56 V CB -0.281 31.550 31.823 0.014 0.000 0.662 56 V HN 0.323 nan 8.190 nan 0.000 0.455 57 L N -0.646 120.583 121.223 0.009 0.000 2.591 57 L HA 0.119 4.665 4.340 0.344 0.000 0.228 57 L C 0.896 177.759 176.870 -0.012 0.000 1.133 57 L CA 0.219 55.061 54.840 0.003 0.000 0.880 57 L CB -0.468 41.599 42.059 0.014 0.000 1.033 57 L HN 0.337 nan 8.230 nan 0.000 0.450 58 K N 1.412 121.808 120.400 -0.007 0.000 3.148 58 K HA -0.190 4.336 4.320 0.344 0.000 0.267 58 K C -0.386 176.201 176.600 -0.021 0.000 0.996 58 K CA 0.606 56.885 56.287 -0.013 0.000 0.737 58 K CB -1.779 30.707 32.500 -0.023 0.000 1.308 58 K HN 0.509 nan 8.250 nan 0.000 0.470 59 I N -4.312 116.255 120.570 -0.004 0.000 2.828 59 I HA 0.590 4.966 4.170 0.344 0.000 0.302 59 I C -2.658 173.505 176.117 0.076 0.000 1.101 59 I CA -3.312 57.983 61.300 -0.008 0.000 1.031 59 I CB 2.097 40.052 38.000 -0.075 0.000 1.231 59 I HN -0.290 nan 8.210 nan 0.000 0.427 60 P HA 0.011 nan 4.420 nan 0.000 0.268 60 P C 0.751 178.171 177.300 0.201 0.000 1.204 60 P CA -0.149 63.065 63.100 0.191 0.000 0.768 60 P CB 1.195 33.039 31.700 0.240 0.000 0.842 61 V N 3.347 123.370 119.914 0.181 0.000 2.490 61 V HA -0.225 4.101 4.120 0.344 0.000 0.250 61 V C 1.942 178.249 176.094 0.355 0.000 1.061 61 V CA 2.724 65.157 62.300 0.222 0.000 1.064 61 V CB -1.026 30.882 31.823 0.141 0.000 0.670 61 V HN 0.715 nan 8.190 nan 0.000 0.461 62 S N -1.206 114.680 115.700 0.310 0.000 2.469 62 S HA -0.267 4.410 4.470 0.344 0.000 0.238 62 S C 1.872 176.648 174.600 0.294 0.000 0.998 62 S CA 1.470 59.860 58.200 0.316 0.000 0.957 62 S CB -0.954 62.339 63.200 0.156 0.000 0.764 62 S HN 0.787 nan 8.310 nan 0.000 0.514 63 Y N 2.430 122.817 120.300 0.146 0.000 2.193 63 Y HA -0.085 4.671 4.550 0.344 0.000 0.285 63 Y C 1.813 177.753 175.900 0.066 0.000 1.166 63 Y CA 1.608 59.765 58.100 0.095 0.000 1.181 63 Y CB -0.425 38.083 38.460 0.079 0.000 0.976 63 Y HN 0.271 nan 8.280 nan 0.000 0.520 64 L N -1.235 120.049 121.223 0.102 0.000 2.456 64 L HA -0.176 4.370 4.340 0.344 0.000 0.224 64 L C 0.764 177.417 176.870 -0.362 0.000 1.148 64 L CA 0.923 55.663 54.840 -0.166 0.000 0.825 64 L CB -0.398 41.539 42.059 -0.203 0.000 0.937 64 L HN 0.263 nan 8.230 nan 0.000 0.450 65 Y N -1.679 118.603 120.300 -0.031 0.000 2.612 65 Y HA 0.168 4.920 4.550 0.336 0.000 0.250 65 Y C 0.645 176.504 175.900 -0.069 0.000 1.175 65 Y CA -0.369 57.708 58.100 -0.038 0.000 1.205 65 Y CB 0.542 38.998 38.460 -0.007 0.000 1.201 65 Y HN -0.151 nan 8.280 nan 0.000 0.532 66 T N 2.936 117.481 114.554 -0.016 0.000 2.781 66 T HA 0.161 4.718 4.350 0.344 0.000 0.305 66 T C -1.989 172.656 174.700 -0.090 0.000 1.001 66 T CA -1.413 60.660 62.100 -0.044 0.000 0.950 66 T CB 1.321 70.152 68.868 -0.061 0.000 0.955 66 T HN -0.010 nan 8.240 nan 0.000 0.471 67 P HA 0.009 nan 4.420 nan 0.000 0.220 67 P C 0.033 177.304 177.300 -0.049 0.000 1.152 67 P CA 0.605 63.674 63.100 -0.053 0.000 0.812 67 P CB 0.200 31.883 31.700 -0.029 0.000 0.792 68 E N 0.301 120.479 120.200 -0.036 0.000 2.180 68 E HA 0.026 4.582 4.350 0.344 0.000 0.283 68 E C 0.633 177.221 176.600 -0.021 0.000 1.061 68 E CA 0.061 56.448 56.400 -0.022 0.000 0.861 68 E CB -0.034 29.660 29.700 -0.010 0.000 1.056 68 E HN 0.041 nan 8.360 nan 0.000 0.407 69 D N 2.691 123.082 120.400 -0.014 0.000 2.144 69 D HA -0.184 4.662 4.640 0.344 0.000 0.199 69 D C 1.224 177.540 176.300 0.027 0.000 0.984 69 D CA 1.276 55.276 54.000 0.001 0.000 0.834 69 D CB -0.002 40.802 40.800 0.006 0.000 0.955 69 D HN 0.567 nan 8.370 nan 0.000 0.465 70 D N 0.607 121.022 120.400 0.024 0.000 2.117 70 D HA -0.151 4.695 4.640 0.344 0.000 0.197 70 D C 2.156 178.484 176.300 0.046 0.000 0.987 70 D CA 0.378 54.400 54.000 0.035 0.000 0.829 70 D CB -0.825 39.991 40.800 0.026 0.000 0.961 70 D HN 0.174 nan 8.370 nan 0.000 0.460 71 L N 0.924 122.168 121.223 0.034 0.000 2.056 71 L HA 0.092 4.638 4.340 0.344 0.000 0.207 71 L C 2.417 179.331 176.870 0.073 0.000 1.078 71 L CA 1.725 56.589 54.840 0.039 0.000 0.749 71 L CB -1.075 40.994 42.059 0.016 0.000 0.901 71 L HN 0.107 nan 8.230 nan 0.000 0.433 72 A N -1.020 121.837 122.820 0.063 0.000 1.917 72 A HA -0.313 4.213 4.320 0.344 0.000 0.219 72 A C 2.280 180.036 177.584 0.287 0.000 1.182 72 A CA 1.991 54.104 52.037 0.126 0.000 0.633 72 A CB -0.708 18.264 19.000 -0.046 0.000 0.819 72 A HN 0.561 nan 8.150 nan 0.000 0.448 73 Q N -0.077 119.835 119.800 0.187 0.000 2.119 73 Q HA -0.025 4.521 4.340 0.344 0.000 0.201 73 Q C 1.739 177.826 176.000 0.145 0.000 0.972 73 Q CA 1.630 57.533 55.803 0.168 0.000 0.847 73 Q CB -0.463 28.340 28.738 0.108 0.000 0.903 73 Q HN 0.703 nan 8.270 nan 0.000 0.433 74 I N -0.282 120.364 120.570 0.126 0.000 2.226 74 I HA -0.282 4.095 4.170 0.344 0.000 0.245 74 I C 2.026 178.247 176.117 0.174 0.000 1.100 74 I CA 1.057 62.433 61.300 0.126 0.000 1.374 74 I CB -0.292 37.760 38.000 0.087 0.000 1.057 74 I HN 0.224 nan 8.210 nan 0.000 0.413 75 I N 0.029 120.704 120.570 0.175 0.000 2.142 75 I HA -0.312 4.064 4.170 0.344 0.000 0.240 75 I C 2.510 178.773 176.117 0.244 0.000 1.078 75 I CA 1.281 62.706 61.300 0.209 0.000 1.343 75 I CB -0.319 37.817 38.000 0.226 0.000 1.046 75 I HN 0.217 nan 8.210 nan 0.000 0.405 76 L N 0.287 121.613 121.223 0.172 0.000 2.079 76 L HA -0.200 4.347 4.340 0.344 0.000 0.210 76 L C 2.427 179.327 176.870 0.050 0.000 1.081 76 L CA 2.062 56.892 54.840 -0.017 0.000 0.752 76 L CB -0.723 41.245 42.059 -0.153 0.000 0.896 76 L HN 0.188 nan 8.230 nan 0.000 0.433 77 T N -2.255 112.365 114.554 0.111 0.000 2.809 77 T HA -0.202 4.355 4.350 0.344 0.000 0.260 77 T C 1.313 176.090 174.700 0.128 0.000 1.039 77 T CA 1.173 63.328 62.100 0.092 0.000 1.141 77 T CB -0.557 68.365 68.868 0.089 0.000 0.869 77 T HN 0.605 nan 8.240 nan 0.000 0.437 78 W N 3.086 124.393 121.300 0.012 0.000 2.305 78 W HA -0.242 4.624 4.660 0.343 0.000 0.308 78 W C 2.038 178.561 176.519 0.007 0.000 1.226 78 W CA 1.576 58.931 57.345 0.016 0.000 1.253 78 W CB -0.689 28.789 29.460 0.031 0.000 1.146 78 W HN 0.274 nan 8.180 nan 0.000 0.507 79 N N 0.140 118.942 118.700 0.171 0.000 2.184 79 N HA -0.254 4.693 4.740 0.344 0.000 0.190 79 N C 0.889 176.271 175.510 -0.213 0.000 1.011 79 N CA 1.868 54.893 53.050 -0.042 0.000 0.867 79 N CB -0.308 38.230 38.487 0.086 0.000 0.993 79 N HN 0.463 nan 8.380 nan 0.000 0.433 80 E N -0.217 119.892 120.200 -0.151 0.000 2.583 80 E HA 0.201 4.757 4.350 0.344 0.000 0.213 80 E C -0.319 176.196 176.600 -0.141 0.000 0.989 80 E CA -0.336 55.984 56.400 -0.134 0.000 0.991 80 E CB 0.744 30.398 29.700 -0.076 0.000 1.040 80 E HN 0.306 nan 8.360 nan 0.000 0.481 81 L N 2.947 124.056 121.223 -0.191 0.000 2.439 81 L HA 0.113 4.660 4.340 0.344 0.000 0.269 81 L C 0.965 177.738 176.870 -0.161 0.000 1.179 81 L CA -0.266 54.485 54.840 -0.149 0.000 0.828 81 L CB 0.227 42.203 42.059 -0.138 0.000 1.106 81 L HN 0.246 nan 8.230 nan 0.000 0.467 82 N N 0.888 119.527 118.700 -0.102 0.000 2.354 82 N HA -0.066 4.880 4.740 0.344 0.000 0.246 82 N C 0.490 175.946 175.510 -0.090 0.000 1.285 82 N CA -0.632 52.364 53.050 -0.091 0.000 0.925 82 N CB 0.944 39.395 38.487 -0.059 0.000 1.174 82 N HN 0.562 nan 8.380 nan 0.000 0.478 83 E N 0.046 120.201 120.200 -0.075 0.000 2.204 83 E HA -0.244 4.312 4.350 0.344 0.000 0.195 83 E C 1.832 178.416 176.600 -0.028 0.000 0.990 83 E CA 1.335 57.700 56.400 -0.059 0.000 0.821 83 E CB -0.111 29.562 29.700 -0.046 0.000 0.750 83 E HN 0.735 nan 8.360 nan 0.000 0.477 84 Q N 0.461 120.246 119.800 -0.024 0.000 2.137 84 Q HA -0.058 4.488 4.340 0.344 0.000 0.198 84 Q C 1.766 177.769 176.000 0.006 0.000 0.960 84 Q CA 1.750 57.548 55.803 -0.009 0.000 0.847 84 Q CB -0.015 28.715 28.738 -0.013 0.000 0.915 84 Q HN 0.388 nan 8.270 nan 0.000 0.448 85 E N -0.260 119.937 120.200 -0.005 0.000 2.077 85 E HA -0.169 4.387 4.350 0.344 0.000 0.193 85 E C 2.132 178.757 176.600 0.040 0.000 0.989 85 E CA 1.025 57.431 56.400 0.010 0.000 0.800 85 E CB -0.046 29.648 29.700 -0.009 0.000 0.746 85 E HN 0.278 nan 8.360 nan 0.000 0.452 86 R N 0.911 121.422 120.500 0.018 0.000 2.073 86 R HA -0.145 4.402 4.340 0.344 0.000 0.234 86 R C 2.423 178.801 176.300 0.131 0.000 1.134 86 R CA 1.326 57.470 56.100 0.074 0.000 0.952 86 R CB -0.248 30.046 30.300 -0.010 0.000 0.850 86 R HN 0.038 nan 8.270 nan 0.000 0.433 87 K N 0.696 121.151 120.400 0.091 0.000 2.044 87 K HA -0.191 4.335 4.320 0.344 0.000 0.210 87 K C 2.062 178.759 176.600 0.161 0.000 1.049 87 K CA 1.422 57.774 56.287 0.109 0.000 0.927 87 K CB 0.076 32.608 32.500 0.055 0.000 0.713 87 K HN 0.018 nan 8.250 nan 0.000 0.443 88 R N 0.600 121.182 120.500 0.136 0.000 2.081 88 R HA -0.082 4.464 4.340 0.344 0.000 0.235 88 R C 2.387 178.830 176.300 0.238 0.000 1.131 88 R CA 1.262 57.472 56.100 0.183 0.000 0.960 88 R CB -0.813 29.551 30.300 0.108 0.000 0.856 88 R HN 0.383 nan 8.270 nan 0.000 0.436 89 I N 1.438 122.121 120.570 0.188 0.000 2.252 89 I HA -0.242 4.134 4.170 0.344 0.000 0.245 89 I C 1.794 178.055 176.117 0.240 0.000 1.102 89 I CA 1.018 62.440 61.300 0.203 0.000 1.385 89 I CB -0.395 37.718 38.000 0.189 0.000 1.064 89 I HN 0.098 nan 8.210 nan 0.000 0.414 90 N N 1.028 119.867 118.700 0.230 0.000 2.061 90 N HA -0.250 4.696 4.740 0.344 0.000 0.193 90 N C 1.768 177.406 175.510 0.213 0.000 1.030 90 N CA 1.579 54.751 53.050 0.204 0.000 0.856 90 N CB -0.609 37.997 38.487 0.199 0.000 1.023 90 N HN 0.342 nan 8.380 nan 0.000 0.424 91 F N 0.129 120.147 119.950 0.114 0.000 2.146 91 F HA -0.215 4.518 4.527 0.343 0.000 0.298 91 F C 2.397 178.264 175.800 0.112 0.000 1.096 91 F CA 0.989 59.045 58.000 0.094 0.000 1.275 91 F CB -0.414 38.638 39.000 0.087 0.000 1.008 91 F HN 0.016 nan 8.300 nan 0.000 0.480 92 Y N 0.504 120.767 120.300 -0.062 0.000 2.193 92 Y HA -0.264 4.492 4.550 0.343 0.000 0.285 92 Y C 1.987 177.789 175.900 -0.164 0.000 1.166 92 Y CA 1.782 59.790 58.100 -0.153 0.000 1.181 92 Y CB -0.473 37.985 38.460 -0.003 0.000 0.976 92 Y HN 0.126 nan 8.280 nan 0.000 0.520 93 I N 0.204 120.767 120.570 -0.012 0.000 2.617 93 I HA -0.097 4.279 4.170 0.344 0.000 0.256 93 I C 1.198 177.236 176.117 -0.131 0.000 1.167 93 I CA 0.694 61.956 61.300 -0.064 0.000 1.469 93 I CB -0.688 37.335 38.000 0.040 0.000 1.098 93 I HN -0.031 nan 8.210 nan 0.000 0.436 94 R N 1.968 122.385 120.500 -0.138 0.000 2.523 94 R HA -0.154 4.392 4.340 0.344 0.000 0.281 94 R C 1.321 177.516 176.300 -0.175 0.000 0.969 94 R CA 1.140 57.162 56.100 -0.130 0.000 1.093 94 R CB 0.118 30.353 30.300 -0.107 0.000 0.917 94 R HN 0.388 nan 8.270 nan 0.000 0.408 95 K N 0.734 121.067 120.400 -0.111 0.000 3.572 95 K HA -0.280 4.246 4.320 0.344 0.000 0.306 95 K C -0.854 175.676 176.600 -0.116 0.000 1.286 95 K CA 1.931 58.156 56.287 -0.102 0.000 1.010 95 K CB -0.874 31.566 32.500 -0.101 0.000 1.268 95 K HN 0.575 nan 8.250 nan 0.000 0.438 96 K N 0.000 120.313 120.400 -0.144 0.000 2.780 96 K HA 0.000 4.526 4.320 0.344 0.000 0.191 96 K CA 0.000 56.203 56.287 -0.140 0.000 0.838 96 K CB 0.000 32.386 32.500 -0.189 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543