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 3iqq_1_A DATA FIRST_RESID 0 DATA SEQUENCE MSELEKAVVA LIDVFHQYSG REGDKHKLKK SELKELINNE LSHFLEEIKE DATA SEQUENCE QEVVDKVMET LDSDGDGECD FQEFMAFVAM ITTACHEFF 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.309 176.300 0.015 0.000 1.140 0 M CA 0.000 55.310 55.300 0.017 0.000 0.988 0 M CB 0.000 32.608 32.600 0.013 0.000 1.302 1 S N 1.199 116.908 115.700 0.015 0.000 2.624 1 S HA 0.259 4.762 4.470 0.054 0.000 0.263 1 S C 0.808 175.418 174.600 0.015 0.000 1.287 1 S CA -0.032 58.176 58.200 0.012 0.000 0.990 1 S CB 0.920 64.126 63.200 0.010 0.000 0.950 1 S HN 0.387 nan 8.310 nan 0.000 0.561 2 E N 0.114 120.321 120.200 0.012 0.000 2.208 2 E HA -0.043 4.340 4.350 0.054 0.000 0.193 2 E C 1.739 178.350 176.600 0.018 0.000 0.988 2 E CA 0.411 56.820 56.400 0.015 0.000 0.828 2 E CB -0.288 29.418 29.700 0.009 0.000 0.763 2 E HN 0.664 nan 8.360 nan 0.000 0.478 3 L N 0.985 122.216 121.223 0.014 0.000 2.093 3 L HA -0.159 4.213 4.340 0.054 0.000 0.208 3 L C 1.986 178.872 176.870 0.026 0.000 1.085 3 L CA 1.364 56.213 54.840 0.015 0.000 0.755 3 L CB -0.054 42.010 42.059 0.008 0.000 0.904 3 L HN 0.080 nan 8.230 nan 0.000 0.435 4 E N -0.163 120.052 120.200 0.026 0.000 2.072 4 E HA -0.235 4.147 4.350 0.054 0.000 0.191 4 E C 2.103 178.729 176.600 0.044 0.000 0.985 4 E CA 1.057 57.477 56.400 0.034 0.000 0.801 4 E CB 0.066 29.783 29.700 0.027 0.000 0.750 4 E HN 0.438 nan 8.360 nan 0.000 0.452 5 K N 0.544 120.969 120.400 0.041 0.000 2.074 5 K HA -0.176 4.176 4.320 0.054 0.000 0.209 5 K C 2.213 178.850 176.600 0.063 0.000 1.048 5 K CA 1.194 57.511 56.287 0.049 0.000 0.926 5 K CB -0.183 32.341 32.500 0.041 0.000 0.713 5 K HN 0.068 nan 8.250 nan 0.000 0.444 6 A N 1.026 123.880 122.820 0.055 0.000 1.902 6 A HA -0.113 4.239 4.320 0.054 0.000 0.217 6 A C 2.391 180.026 177.584 0.085 0.000 1.181 6 A CA 1.332 53.407 52.037 0.063 0.000 0.623 6 A CB -0.598 18.425 19.000 0.038 0.000 0.818 6 A HN 0.073 nan 8.150 nan 0.000 0.443 7 V N 0.337 120.299 119.914 0.080 0.000 2.343 7 V HA -0.251 3.902 4.120 0.054 0.000 0.247 7 V C 2.787 178.962 176.094 0.136 0.000 1.051 7 V CA 2.060 64.423 62.300 0.106 0.000 1.036 7 V CB -0.831 31.042 31.823 0.083 0.000 0.654 7 V HN 0.621 nan 8.190 nan 0.000 0.451 8 V N -0.486 119.495 119.914 0.111 0.000 2.358 8 V HA -0.129 4.023 4.120 0.054 0.000 0.246 8 V C 2.477 178.663 176.094 0.154 0.000 1.047 8 V CA 1.944 64.315 62.300 0.118 0.000 1.035 8 V CB -1.236 30.639 31.823 0.085 0.000 0.658 8 V HN 0.376 nan 8.190 nan 0.000 0.452 9 A N 0.845 123.754 122.820 0.148 0.000 1.908 9 A HA -0.104 4.248 4.320 0.054 0.000 0.218 9 A C 2.271 180.004 177.584 0.248 0.000 1.181 9 A CA 2.348 54.489 52.037 0.174 0.000 0.627 9 A CB -0.787 18.300 19.000 0.146 0.000 0.818 9 A HN 0.618 nan 8.150 nan 0.000 0.445 10 L N -0.582 120.803 121.223 0.269 0.000 1.989 10 L HA -0.232 4.141 4.340 0.054 0.000 0.211 10 L C 2.573 179.759 176.870 0.526 0.000 1.071 10 L CA 1.654 56.736 54.840 0.404 0.000 0.749 10 L CB -0.612 41.642 42.059 0.324 0.000 0.890 10 L HN 0.407 nan 8.230 nan 0.000 0.431 11 I N -0.303 120.527 120.570 0.432 0.000 2.127 11 I HA -0.331 3.871 4.170 0.054 0.000 0.241 11 I C 2.376 178.731 176.117 0.396 0.000 1.075 11 I CA 1.587 63.121 61.300 0.391 0.000 1.334 11 I CB -0.484 37.652 38.000 0.228 0.000 1.040 11 I HN 0.344 nan 8.210 nan 0.000 0.405 12 D N 0.837 121.412 120.400 0.292 0.000 2.097 12 D HA -0.137 4.535 4.640 0.054 0.000 0.195 12 D C 2.159 178.608 176.300 0.248 0.000 0.989 12 D CA 1.338 55.479 54.000 0.236 0.000 0.827 12 D CB 0.035 40.938 40.800 0.172 0.000 0.966 12 D HN 0.105 nan 8.370 nan 0.000 0.456 13 V N 0.366 120.446 119.914 0.277 0.000 2.379 13 V HA -0.138 4.014 4.120 0.054 0.000 0.245 13 V C 2.286 178.525 176.094 0.243 0.000 1.044 13 V CA 1.333 63.808 62.300 0.292 0.000 1.036 13 V CB -0.739 31.270 31.823 0.311 0.000 0.664 13 V HN 0.165 nan 8.190 nan 0.000 0.453 14 F N 1.277 121.195 119.950 -0.053 0.000 2.091 14 F HA -0.270 4.285 4.527 0.047 0.000 0.299 14 F C 2.337 178.030 175.800 -0.179 0.000 1.103 14 F CA 2.391 60.169 58.000 -0.369 0.000 1.228 14 F CB -0.451 38.261 39.000 -0.481 0.000 0.984 14 F HN 0.280 nan 8.300 nan 0.000 0.477 15 H N -0.828 118.272 119.070 0.051 0.000 2.428 15 H HA -0.079 4.507 4.556 0.050 0.000 0.296 15 H C 2.241 177.494 175.328 -0.125 0.000 1.062 15 H CA 1.374 57.379 56.048 -0.072 0.000 1.350 15 H CB -0.202 29.596 29.762 0.060 0.000 1.403 15 H HN 0.376 nan 8.280 nan 0.000 0.533 16 Q N -0.304 119.520 119.800 0.039 0.000 2.096 16 Q HA -0.233 4.139 4.340 0.054 0.000 0.208 16 Q C 1.350 177.166 176.000 -0.308 0.000 0.993 16 Q CA 1.972 57.705 55.803 -0.117 0.000 0.862 16 Q CB -0.097 28.587 28.738 -0.089 0.000 0.915 16 Q HN 0.593 nan 8.270 nan 0.000 0.416 17 Y N -0.577 119.624 120.300 -0.164 0.000 2.347 17 Y HA -0.097 4.483 4.550 0.050 0.000 0.294 17 Y C 2.781 178.512 175.900 -0.283 0.000 1.117 17 Y CA 1.055 59.039 58.100 -0.193 0.000 1.184 17 Y CB -0.176 38.183 38.460 -0.169 0.000 1.047 17 Y HN 0.167 nan 8.280 nan 0.000 0.546 18 S N -0.897 114.581 115.700 -0.370 0.000 2.402 18 S HA -0.068 4.435 4.470 0.054 0.000 0.229 18 S C 2.160 176.617 174.600 -0.238 0.000 1.021 18 S CA 0.992 58.917 58.200 -0.458 0.000 0.974 18 S CB -0.949 61.659 63.200 -0.986 0.000 0.800 18 S HN 0.384 nan 8.310 nan 0.000 0.484 19 G N 0.944 109.633 108.800 -0.185 0.000 2.848 19 G HA2 0.072 4.065 3.960 0.054 0.000 0.208 19 G HA3 0.072 4.065 3.960 0.054 0.000 0.208 19 G C 1.484 176.311 174.900 -0.121 0.000 1.152 19 G CA -0.235 44.785 45.100 -0.134 0.000 0.789 19 G HN 0.491 nan 8.290 nan 0.000 0.531 20 R N -0.120 120.304 120.500 -0.126 0.000 2.081 20 R HA 0.070 4.442 4.340 0.054 0.000 0.235 20 R C 0.376 176.630 176.300 -0.076 0.000 1.131 20 R CA 1.040 57.077 56.100 -0.105 0.000 0.960 20 R CB 0.042 30.281 30.300 -0.102 0.000 0.856 20 R HN 0.383 nan 8.270 nan 0.000 0.436 21 E N -2.327 117.832 120.200 -0.068 0.000 2.433 21 E HA 0.370 4.752 4.350 0.054 0.000 0.278 21 E C -0.319 176.252 176.600 -0.048 0.000 0.976 21 E CA -0.359 56.011 56.400 -0.050 0.000 0.793 21 E CB 2.029 31.709 29.700 -0.034 0.000 1.311 21 E HN 0.177 nan 8.360 nan 0.000 0.460 22 G N 1.898 110.677 108.800 -0.036 0.000 2.594 22 G HA2 -0.317 3.675 3.960 0.054 0.000 0.297 22 G HA3 -0.317 3.675 3.960 0.054 0.000 0.297 22 G C -0.144 174.734 174.900 -0.036 0.000 1.273 22 G CA 0.367 45.451 45.100 -0.027 0.000 0.974 22 G HN 0.678 nan 8.290 nan 0.000 0.552 23 D N 1.100 121.489 120.400 -0.019 0.000 2.472 23 D HA 0.088 4.760 4.640 0.054 0.000 0.248 23 D C 1.591 177.853 176.300 -0.063 0.000 1.174 23 D CA 0.308 54.299 54.000 -0.015 0.000 0.883 23 D CB 0.482 41.304 40.800 0.037 0.000 1.149 23 D HN 0.457 nan 8.370 nan 0.000 0.488 24 K N 2.536 122.846 120.400 -0.151 0.000 2.486 24 K HA -0.069 4.283 4.320 0.054 0.000 0.194 24 K C 0.720 177.165 176.600 -0.258 0.000 1.033 24 K CA 0.434 56.575 56.287 -0.243 0.000 1.004 24 K CB 0.355 32.660 32.500 -0.324 0.000 0.798 24 K HN 0.486 nan 8.250 nan 0.000 0.495 25 H N 0.233 119.360 119.070 0.096 0.000 2.652 25 H HA 0.238 4.825 4.556 0.051 0.000 0.274 25 H C -0.322 175.156 175.328 0.250 0.000 1.021 25 H CA 0.175 56.347 56.048 0.207 0.000 1.187 25 H CB 0.557 30.448 29.762 0.215 0.000 1.505 25 H HN -0.001 nan 8.280 nan 0.000 0.530 26 K N 0.799 121.305 120.400 0.176 0.000 2.426 26 K HA 0.445 4.797 4.320 0.054 0.000 0.251 26 K C -0.791 175.797 176.600 -0.020 0.000 0.941 26 K CA -0.785 55.611 56.287 0.181 0.000 0.808 26 K CB 2.852 35.449 32.500 0.162 0.000 1.265 26 K HN -0.112 nan 8.250 nan 0.000 0.432 27 L N 3.347 124.568 121.223 -0.004 0.000 2.281 27 L HA 0.288 4.660 4.340 0.054 0.000 0.285 27 L C 0.373 177.248 176.870 0.008 0.000 1.074 27 L CA -0.456 54.353 54.840 -0.052 0.000 0.817 27 L CB 0.411 42.458 42.059 -0.020 0.000 1.168 27 L HN 0.580 nan 8.230 nan 0.000 0.434 28 K N 2.709 123.106 120.400 -0.006 0.000 2.179 28 K HA 0.357 4.709 4.320 0.054 0.000 0.238 28 K C 0.435 177.037 176.600 0.003 0.000 1.033 28 K CA -0.848 55.441 56.287 0.004 0.000 0.926 28 K CB 1.077 33.577 32.500 0.000 0.000 1.151 28 K HN 0.284 nan 8.250 nan 0.000 0.492 29 K N 0.409 120.809 120.400 0.001 0.000 2.044 29 K HA -0.199 4.153 4.320 0.054 0.000 0.210 29 K C 2.286 178.888 176.600 0.004 0.000 1.049 29 K CA 2.361 58.646 56.287 -0.003 0.000 0.927 29 K CB -0.371 32.126 32.500 -0.005 0.000 0.713 29 K HN 0.768 nan 8.250 nan 0.000 0.443 30 S N 1.147 116.853 115.700 0.011 0.000 2.382 30 S HA -0.156 4.346 4.470 0.054 0.000 0.228 30 S C 1.825 176.453 174.600 0.046 0.000 1.027 30 S CA 1.088 59.301 58.200 0.023 0.000 0.991 30 S CB -0.255 62.957 63.200 0.019 0.000 0.823 30 S HN 0.327 nan 8.310 nan 0.000 0.469 31 E N 1.200 121.427 120.200 0.045 0.000 2.072 31 E HA 0.021 4.403 4.350 0.054 0.000 0.191 31 E C 2.123 178.762 176.600 0.066 0.000 0.985 31 E CA 0.947 57.403 56.400 0.092 0.000 0.801 31 E CB -0.305 29.418 29.700 0.037 0.000 0.750 31 E HN 0.407 nan 8.360 nan 0.000 0.452 32 L N 1.406 122.637 121.223 0.014 0.000 2.017 32 L HA -0.225 4.147 4.340 0.054 0.000 0.208 32 L C 2.634 179.494 176.870 -0.018 0.000 1.073 32 L CA 1.482 56.317 54.840 -0.008 0.000 0.745 32 L CB -0.219 41.826 42.059 -0.023 0.000 0.894 32 L HN 0.087 nan 8.230 nan 0.000 0.432 33 K N -0.380 120.018 120.400 -0.002 0.000 2.063 33 K HA -0.217 4.135 4.320 0.054 0.000 0.208 33 K C 1.817 178.422 176.600 0.008 0.000 1.048 33 K CA 1.563 57.853 56.287 0.005 0.000 0.928 33 K CB 0.058 32.566 32.500 0.013 0.000 0.713 33 K HN 0.302 nan 8.250 nan 0.000 0.442 34 E N 1.002 121.219 120.200 0.029 0.000 2.152 34 E HA -0.163 4.219 4.350 0.054 0.000 0.192 34 E C 2.073 178.595 176.600 -0.131 0.000 0.983 34 E CA 0.571 57.012 56.400 0.068 0.000 0.818 34 E CB -0.279 29.571 29.700 0.250 0.000 0.758 34 E HN 0.370 nan 8.360 nan 0.000 0.467 35 L N 0.793 121.737 121.223 -0.464 0.000 1.989 35 L HA -0.186 4.186 4.340 0.054 0.000 0.211 35 L C 2.374 179.086 176.870 -0.263 0.000 1.071 35 L CA 1.271 55.578 54.840 -0.887 0.000 0.749 35 L CB -0.227 41.467 42.059 -0.608 0.000 0.890 35 L HN 0.035 nan 8.230 nan 0.000 0.431 36 I N 0.040 120.582 120.570 -0.046 0.000 2.127 36 I HA -0.376 3.826 4.170 0.054 0.000 0.241 36 I C 2.116 178.260 176.117 0.045 0.000 1.075 36 I CA 2.195 63.545 61.300 0.084 0.000 1.334 36 I CB -0.532 37.547 38.000 0.132 0.000 1.040 36 I HN 0.409 nan 8.210 nan 0.000 0.405 37 N N 0.411 119.122 118.700 0.018 0.000 2.244 37 N HA -0.131 4.641 4.740 0.054 0.000 0.183 37 N C 1.417 176.941 175.510 0.023 0.000 1.016 37 N CA 0.876 53.939 53.050 0.022 0.000 0.866 37 N CB -0.023 38.480 38.487 0.027 0.000 0.980 37 N HN 0.359 nan 8.380 nan 0.000 0.430 38 N N 0.460 119.177 118.700 0.027 0.000 2.402 38 N HA -0.013 4.759 4.740 0.054 0.000 0.174 38 N C 0.847 176.403 175.510 0.077 0.000 1.027 38 N CA 0.851 53.944 53.050 0.073 0.000 0.891 38 N CB 0.257 38.845 38.487 0.169 0.000 1.016 38 N HN 0.248 nan 8.380 nan 0.000 0.439 39 E N -0.330 119.899 120.200 0.048 0.000 2.514 39 E HA 0.248 4.630 4.350 0.054 0.000 0.215 39 E C 0.627 177.308 176.600 0.135 0.000 0.946 39 E CA 0.071 56.528 56.400 0.095 0.000 1.038 39 E CB 1.009 30.752 29.700 0.072 0.000 1.069 39 E HN 0.230 nan 8.360 nan 0.000 0.503 40 L N 1.659 122.953 121.223 0.120 0.000 3.202 40 L HA 0.146 4.518 4.340 0.054 0.000 0.278 40 L C 1.594 178.523 176.870 0.097 0.000 1.268 40 L CA 0.070 55.016 54.840 0.175 0.000 1.034 40 L CB 0.407 42.581 42.059 0.192 0.000 1.407 40 L HN -0.042 nan 8.230 nan 0.000 0.581 41 S N -2.121 113.574 115.700 -0.008 0.000 2.447 41 S HA -0.175 4.328 4.470 0.054 0.000 0.233 41 S C 1.437 175.840 174.600 -0.328 0.000 1.006 41 S CA 0.983 59.084 58.200 -0.165 0.000 0.957 41 S CB -0.374 62.679 63.200 -0.244 0.000 0.773 41 S HN 0.552 nan 8.310 nan 0.000 0.507 42 H N -0.713 118.254 119.070 -0.172 0.000 2.551 42 H HA 0.340 4.928 4.556 0.054 0.000 0.266 42 H C 0.672 175.777 175.328 -0.373 0.000 0.964 42 H CA 0.903 56.758 56.048 -0.322 0.000 1.180 42 H CB -0.034 29.438 29.762 -0.483 0.000 1.408 42 H HN 0.480 nan 8.280 nan 0.000 0.563 43 F N -0.612 119.408 119.950 0.116 0.000 2.712 43 F HA 0.341 4.891 4.527 0.039 0.000 0.297 43 F C 0.181 176.014 175.800 0.054 0.000 1.114 43 F CA -0.012 58.037 58.000 0.081 0.000 1.305 43 F CB 0.774 39.801 39.000 0.045 0.000 1.086 43 F HN -0.108 nan 8.300 nan 0.000 0.599 44 L N -0.187 121.153 121.223 0.195 0.000 2.409 44 L HA 0.363 4.736 4.340 0.054 0.000 0.262 44 L C -0.253 176.664 176.870 0.078 0.000 0.992 44 L CA -0.885 54.040 54.840 0.142 0.000 0.817 44 L CB 2.582 44.743 42.059 0.171 0.000 1.350 44 L HN -0.188 nan 8.230 nan 0.000 0.411 45 E N 2.110 122.348 120.200 0.064 0.000 2.360 45 E HA 0.016 4.399 4.350 0.054 0.000 0.269 45 E C -0.290 176.329 176.600 0.031 0.000 1.022 45 E CA -0.215 56.205 56.400 0.034 0.000 0.887 45 E CB 0.893 30.612 29.700 0.032 0.000 0.990 45 E HN 0.486 nan 8.360 nan 0.000 0.426 46 E N 3.792 123.999 120.200 0.011 0.000 2.708 46 E HA -0.129 4.254 4.350 0.054 0.000 0.260 46 E C -0.558 176.053 176.600 0.019 0.000 0.937 46 E CA 0.161 56.568 56.400 0.011 0.000 0.953 46 E CB 0.408 30.107 29.700 -0.002 0.000 0.915 46 E HN 0.418 nan 8.360 nan 0.000 0.487 47 I N 5.950 126.534 120.570 0.023 0.000 2.363 47 I HA 0.026 4.228 4.170 0.054 0.000 0.292 47 I C 0.862 176.988 176.117 0.015 0.000 1.075 47 I CA 0.317 61.630 61.300 0.020 0.000 1.333 47 I CB 0.563 38.575 38.000 0.020 0.000 1.415 47 I HN 0.501 nan 8.210 nan 0.000 0.502 48 K N 4.873 125.280 120.400 0.012 0.000 2.413 48 K HA 0.282 4.634 4.320 0.054 0.000 0.204 48 K C -0.483 176.122 176.600 0.008 0.000 1.041 48 K CA -0.081 56.211 56.287 0.009 0.000 1.082 48 K CB 0.671 33.176 32.500 0.008 0.000 0.871 48 K HN 0.490 nan 8.250 nan 0.000 0.535 49 E N 0.442 120.646 120.200 0.008 0.000 2.272 49 E HA 0.084 4.466 4.350 0.054 0.000 0.269 49 E C 0.022 176.624 176.600 0.004 0.000 0.877 49 E CA -0.404 55.999 56.400 0.006 0.000 0.755 49 E CB 1.910 31.613 29.700 0.005 0.000 1.192 49 E HN -0.162 nan 8.360 nan 0.000 0.422 50 Q N 2.267 122.069 119.800 0.003 0.000 2.133 50 Q HA -0.279 4.093 4.340 0.054 0.000 0.208 50 Q C 1.468 177.468 176.000 -0.001 0.000 0.991 50 Q CA 2.460 58.264 55.803 0.002 0.000 0.867 50 Q CB 0.033 28.772 28.738 0.001 0.000 0.911 50 Q HN 0.737 nan 8.270 nan 0.000 0.417 51 E N -1.433 118.767 120.200 -0.000 0.000 2.268 51 E HA -0.104 4.278 4.350 0.054 0.000 0.195 51 E C 1.627 178.225 176.600 -0.003 0.000 0.995 51 E CA 1.171 57.570 56.400 -0.002 0.000 0.836 51 E CB -0.122 29.577 29.700 -0.001 0.000 0.763 51 E HN 0.235 nan 8.360 nan 0.000 0.491 52 V N 1.252 121.166 119.914 -0.001 0.000 2.323 52 V HA -0.213 3.939 4.120 0.054 0.000 0.244 52 V C 2.493 178.581 176.094 -0.010 0.000 1.041 52 V CA 1.296 63.595 62.300 -0.002 0.000 1.025 52 V CB -0.174 31.653 31.823 0.007 0.000 0.656 52 V HN 0.201 nan 8.190 nan 0.000 0.451 53 V N 0.682 120.590 119.914 -0.010 0.000 2.250 53 V HA -0.371 3.781 4.120 0.054 0.000 0.253 53 V C 2.291 178.369 176.094 -0.026 0.000 1.065 53 V CA 2.549 64.838 62.300 -0.018 0.000 1.039 53 V CB -0.847 30.971 31.823 -0.008 0.000 0.647 53 V HN 0.555 nan 8.190 nan 0.000 0.446 54 D N -0.519 119.871 120.400 -0.018 0.000 2.097 54 D HA -0.143 4.530 4.640 0.054 0.000 0.197 54 D C 2.191 178.477 176.300 -0.024 0.000 0.984 54 D CA 1.383 55.372 54.000 -0.018 0.000 0.826 54 D CB -0.284 40.509 40.800 -0.010 0.000 0.973 54 D HN 0.336 nan 8.370 nan 0.000 0.460 55 K N 0.776 121.163 120.400 -0.022 0.000 2.097 55 K HA -0.058 4.294 4.320 0.054 0.000 0.205 55 K C 1.896 178.471 176.600 -0.040 0.000 1.050 55 K CA 0.615 56.888 56.287 -0.023 0.000 0.938 55 K CB -0.422 32.070 32.500 -0.014 0.000 0.718 55 K HN -0.053 nan 8.250 nan 0.000 0.442 56 V N 0.742 120.622 119.914 -0.056 0.000 2.295 56 V HA -0.253 3.899 4.120 0.054 0.000 0.246 56 V C 2.364 178.379 176.094 -0.131 0.000 1.049 56 V CA 2.054 64.290 62.300 -0.108 0.000 1.024 56 V CB -0.500 31.242 31.823 -0.134 0.000 0.648 56 V HN 0.414 nan 8.190 nan 0.000 0.447 57 M N 0.356 119.899 119.600 -0.096 0.000 2.117 57 M HA -0.171 4.341 4.480 0.054 0.000 0.262 57 M C 2.089 178.357 176.300 -0.054 0.000 1.065 57 M CA 2.016 57.270 55.300 -0.077 0.000 1.114 57 M CB -0.719 31.854 32.600 -0.046 0.000 1.361 57 M HN 0.460 nan 8.290 nan 0.000 0.408 58 E N -1.325 118.850 120.200 -0.041 0.000 2.085 58 E HA -0.204 4.179 4.350 0.054 0.000 0.194 58 E C 1.503 178.085 176.600 -0.031 0.000 0.994 58 E CA 1.933 58.317 56.400 -0.028 0.000 0.801 58 E CB -0.119 29.568 29.700 -0.021 0.000 0.743 58 E HN 0.570 nan 8.360 nan 0.000 0.453 59 T N 1.359 115.887 114.554 -0.043 0.000 2.737 59 T HA -0.080 4.302 4.350 0.054 0.000 0.265 59 T C 1.880 176.552 174.700 -0.046 0.000 1.038 59 T CA 1.183 63.259 62.100 -0.040 0.000 1.144 59 T CB -0.121 68.722 68.868 -0.042 0.000 0.866 59 T HN 0.170 nan 8.240 nan 0.000 0.434 60 L N 0.752 121.927 121.223 -0.080 0.000 2.240 60 L HA 0.078 4.450 4.340 0.054 0.000 0.211 60 L C 1.201 178.055 176.870 -0.027 0.000 1.106 60 L CA 0.495 55.291 54.840 -0.073 0.000 0.793 60 L CB -0.383 41.583 42.059 -0.156 0.000 0.927 60 L HN 0.147 nan 8.230 nan 0.000 0.446 61 D N -0.004 120.382 120.400 -0.022 0.000 2.597 61 D HA -0.007 4.665 4.640 0.054 0.000 0.228 61 D C 1.281 177.582 176.300 0.003 0.000 1.120 61 D CA 0.188 54.188 54.000 0.000 0.000 1.083 61 D CB 0.504 41.304 40.800 0.000 0.000 1.116 61 D HN -0.065 nan 8.370 nan 0.000 0.487 62 S N 1.409 117.112 115.700 0.006 0.000 2.382 62 S HA -0.172 4.330 4.470 0.054 0.000 0.228 62 S C 1.273 175.878 174.600 0.009 0.000 1.027 62 S CA 1.282 59.485 58.200 0.004 0.000 0.991 62 S CB -0.025 63.176 63.200 0.002 0.000 0.823 62 S HN 0.680 nan 8.310 nan 0.000 0.469 63 D N 0.001 120.411 120.400 0.016 0.000 2.340 63 D HA 0.203 4.875 4.640 0.054 0.000 0.220 63 D C 1.076 177.386 176.300 0.017 0.000 1.039 63 D CA 0.685 54.696 54.000 0.018 0.000 0.866 63 D CB -0.717 40.098 40.800 0.025 0.000 0.913 63 D HN 0.338 nan 8.370 nan 0.000 0.523 64 G N 1.831 110.641 108.800 0.016 0.000 2.225 64 G HA2 -0.259 3.733 3.960 0.054 0.000 0.264 64 G HA3 -0.259 3.733 3.960 0.054 0.000 0.264 64 G C 0.252 175.162 174.900 0.016 0.000 1.060 64 G CA 0.402 45.510 45.100 0.013 0.000 0.833 64 G HN 0.552 nan 8.290 nan 0.000 0.498 65 D N -1.219 119.195 120.400 0.023 0.000 2.395 65 D HA 0.394 5.066 4.640 0.054 0.000 0.213 65 D C 1.734 178.049 176.300 0.026 0.000 1.110 65 D CA 0.427 54.443 54.000 0.027 0.000 0.835 65 D CB -0.339 40.483 40.800 0.036 0.000 0.965 65 D HN 1.487 nan 8.370 nan 0.000 0.505 66 G N -0.189 108.624 108.800 0.021 0.000 2.176 66 G HA2 -0.259 3.734 3.960 0.054 0.000 0.253 66 G HA3 -0.259 3.734 3.960 0.054 0.000 0.253 66 G C 0.042 174.955 174.900 0.021 0.000 0.979 66 G CA 0.307 45.417 45.100 0.016 0.000 0.641 66 G HN 0.481 nan 8.290 nan 0.000 0.530 67 E N -1.297 118.924 120.200 0.035 0.000 2.410 67 E HA 0.543 4.925 4.350 0.054 0.000 0.269 67 E C -0.833 175.810 176.600 0.072 0.000 0.937 67 E CA -0.602 55.827 56.400 0.050 0.000 0.793 67 E CB 2.208 31.944 29.700 0.060 0.000 1.314 67 E HN 0.314 nan 8.360 nan 0.000 0.447 68 C N 2.878 122.240 119.300 0.104 0.000 2.239 68 C HA 0.301 4.793 4.460 0.054 0.000 0.323 68 C C -0.233 174.926 174.990 0.283 0.000 1.205 68 C CA -0.607 58.505 59.018 0.157 0.000 1.584 68 C CB -1.536 26.295 27.740 0.152 0.000 2.201 68 C HN 0.720 nan 8.230 nan 0.000 0.475 69 D N 2.712 123.257 120.400 0.242 0.000 2.447 69 D HA 0.071 4.743 4.640 0.054 0.000 0.265 69 D C 0.757 177.160 176.300 0.172 0.000 1.250 69 D CA -0.720 53.465 54.000 0.309 0.000 1.046 69 D CB 0.168 41.092 40.800 0.206 0.000 1.095 69 D HN 0.409 nan 8.370 nan 0.000 0.555 70 F N -0.577 119.244 119.950 -0.214 0.000 2.186 70 F HA -0.096 4.453 4.527 0.037 0.000 0.299 70 F C 2.416 178.078 175.800 -0.230 0.000 1.090 70 F CA 1.628 59.211 58.000 -0.695 0.000 1.307 70 F CB -0.167 38.416 39.000 -0.695 0.000 1.019 70 F HN 0.493 nan 8.300 nan 0.000 0.489 71 Q N 0.319 120.073 119.800 -0.077 0.000 2.050 71 Q HA -0.250 4.122 4.340 0.054 0.000 0.202 71 Q C 2.008 177.937 176.000 -0.118 0.000 0.980 71 Q CA 2.208 57.948 55.803 -0.105 0.000 0.840 71 Q CB -0.237 28.499 28.738 -0.004 0.000 0.898 71 Q HN 0.551 nan 8.270 nan 0.000 0.424 72 E N -0.328 119.852 120.200 -0.033 0.000 2.106 72 E HA -0.167 4.215 4.350 0.054 0.000 0.192 72 E C 1.657 178.280 176.600 0.038 0.000 0.984 72 E CA 0.983 57.387 56.400 0.008 0.000 0.806 72 E CB -0.189 29.543 29.700 0.054 0.000 0.750 72 E HN 0.356 nan 8.360 nan 0.000 0.458 73 F N 1.144 121.006 119.950 -0.146 0.000 2.134 73 F HA -0.227 4.322 4.527 0.037 0.000 0.299 73 F C 2.035 177.719 175.800 -0.193 0.000 1.097 73 F CA 1.276 59.213 58.000 -0.105 0.000 1.264 73 F CB -0.015 38.850 39.000 -0.226 0.000 1.001 73 F HN -0.031 nan 8.300 nan 0.000 0.479 74 M N 0.425 119.741 119.600 -0.473 0.000 2.159 74 M HA -0.127 4.385 4.480 0.054 0.000 0.263 74 M C 2.555 178.653 176.300 -0.338 0.000 1.063 74 M CA 1.568 56.556 55.300 -0.521 0.000 1.110 74 M CB -2.023 30.297 32.600 -0.466 0.000 1.374 74 M HN 0.317 nan 8.290 nan 0.000 0.411 75 A N -0.064 122.633 122.820 -0.205 0.000 1.908 75 A HA -0.222 4.130 4.320 0.054 0.000 0.218 75 A C 2.089 179.627 177.584 -0.076 0.000 1.181 75 A CA 1.554 53.522 52.037 -0.116 0.000 0.627 75 A CB -1.079 17.887 19.000 -0.057 0.000 0.818 75 A HN 0.430 nan 8.150 nan 0.000 0.445 76 F N 0.896 120.693 119.950 -0.255 0.000 2.102 76 F HA -0.139 4.430 4.527 0.071 0.000 0.298 76 F C 2.285 177.897 175.800 -0.314 0.000 1.105 76 F CA 1.686 59.541 58.000 -0.241 0.000 1.239 76 F CB -0.701 38.181 39.000 -0.196 0.000 0.991 76 F HN 0.027 nan 8.300 nan 0.000 0.474 77 V N 0.724 120.283 119.914 -0.592 0.000 2.332 77 V HA -0.317 3.835 4.120 0.054 0.000 0.248 77 V C 2.815 178.666 176.094 -0.405 0.000 1.055 77 V CA 1.837 63.763 62.300 -0.623 0.000 1.038 77 V CB -1.715 29.726 31.823 -0.636 0.000 0.651 77 V HN 0.479 nan 8.190 nan 0.000 0.450 78 A N -0.599 122.043 122.820 -0.297 0.000 1.908 78 A HA -0.282 4.070 4.320 0.054 0.000 0.218 78 A C 2.244 179.713 177.584 -0.192 0.000 1.181 78 A CA 2.445 54.358 52.037 -0.206 0.000 0.627 78 A CB -0.499 18.409 19.000 -0.154 0.000 0.818 78 A HN 0.513 nan 8.150 nan 0.000 0.445 79 M N -0.662 118.829 119.600 -0.182 0.000 2.086 79 M HA -0.100 4.412 4.480 0.054 0.000 0.261 79 M C 2.115 178.293 176.300 -0.203 0.000 1.067 79 M CA 1.608 56.824 55.300 -0.141 0.000 1.116 79 M CB -0.520 32.056 32.600 -0.040 0.000 1.348 79 M HN 0.408 nan 8.290 nan 0.000 0.407 80 I N -0.489 119.882 120.570 -0.332 0.000 2.179 80 I HA -0.277 3.925 4.170 0.054 0.000 0.242 80 I C 2.277 178.177 176.117 -0.362 0.000 1.088 80 I CA 1.529 62.593 61.300 -0.394 0.000 1.357 80 I CB -0.940 36.711 38.000 -0.582 0.000 1.051 80 I HN 0.330 nan 8.210 nan 0.000 0.409 81 T N -0.012 114.346 114.554 -0.327 0.000 2.821 81 T HA -0.132 4.250 4.350 0.054 0.000 0.267 81 T C 1.906 176.525 174.700 -0.136 0.000 1.046 81 T CA 1.871 63.821 62.100 -0.250 0.000 1.139 81 T CB -0.390 68.357 68.868 -0.202 0.000 0.871 81 T HN 0.366 nan 8.240 nan 0.000 0.454 82 T N 2.246 116.708 114.554 -0.154 0.000 2.684 82 T HA -0.059 4.323 4.350 0.054 0.000 0.267 82 T C 2.416 176.962 174.700 -0.257 0.000 1.036 82 T CA 1.259 63.244 62.100 -0.192 0.000 1.148 82 T CB -0.585 68.177 68.868 -0.177 0.000 0.863 82 T HN 0.440 nan 8.240 nan 0.000 0.436 83 A N 0.260 122.962 122.820 -0.197 0.000 2.015 83 A HA -0.088 4.264 4.320 0.054 0.000 0.219 83 A C 2.641 180.143 177.584 -0.136 0.000 1.163 83 A CA 1.132 53.074 52.037 -0.158 0.000 0.646 83 A CB -1.269 17.670 19.000 -0.102 0.000 0.806 83 A HN 0.622 nan 8.150 nan 0.000 0.448 84 C N -0.024 119.186 119.300 -0.149 0.000 2.422 84 C HA -0.025 4.467 4.460 0.054 0.000 0.279 84 C C 1.054 175.951 174.990 -0.156 0.000 1.305 84 C CA 0.910 59.871 59.018 -0.096 0.000 1.757 84 C CB -1.017 26.626 27.740 -0.162 0.000 1.962 84 C HN 0.771 nan 8.230 nan 0.000 0.499 85 H N 0.278 119.069 119.070 -0.465 0.000 2.786 85 H HA 0.605 5.194 4.556 0.054 0.000 0.284 85 H C -1.355 173.700 175.328 -0.455 0.000 1.104 85 H CA -0.711 54.846 56.048 -0.817 0.000 1.339 85 H CB -0.096 28.693 29.762 -1.621 0.000 1.427 85 H HN 0.283 nan 8.280 nan 0.000 0.497 86 E N 3.676 123.644 120.200 -0.387 0.000 2.199 86 E HA 0.225 4.607 4.350 0.054 0.000 0.265 86 E C -0.415 176.187 176.600 0.004 0.000 0.882 86 E CA -1.200 55.087 56.400 -0.189 0.000 0.759 86 E CB 1.231 30.851 29.700 -0.133 0.000 1.148 86 E HN 0.557 nan 8.360 nan 0.000 0.412 87 F N 5.991 125.964 119.950 0.039 0.000 2.590 87 F HA 0.356 4.917 4.527 0.057 0.000 0.389 87 F C -0.172 175.754 175.800 0.209 0.000 1.049 87 F CA -0.305 57.765 58.000 0.116 0.000 1.199 87 F CB -0.177 38.920 39.000 0.162 0.000 1.058 87 F HN 0.613 nan 8.300 nan 0.000 0.556 88 F N 0.000 119.999 119.950 0.081 0.000 2.286 88 F HA 0.000 4.553 4.527 0.043 0.000 0.279 88 F CA 0.000 58.025 58.000 0.042 0.000 1.383 88 F CB 0.000 38.857 39.000 -0.238 0.000 1.145 88 F HN 0.000 nan 8.300 nan 0.000 0.574