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 1tvh_1_E DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0.000 176.308 176.300 0.014 0.000 1.140 0 M CA 0.000 55.304 55.300 0.006 0.000 0.988 0 M CB 0.000 32.613 32.600 0.022 0.000 1.302 1 I N 3.616 124.183 120.570 -0.006 0.000 2.821 1 I HA -0.054 4.115 4.170 -0.001 0.000 0.294 1 I C -0.283 175.878 176.117 0.074 0.000 1.210 1 I CA 1.013 62.309 61.300 -0.006 0.000 1.430 1 I CB 0.256 38.191 38.000 -0.107 0.000 1.356 1 I HN 0.552 nan 8.210 nan 0.000 0.563 2 Q N 7.050 126.910 119.800 0.100 0.000 2.347 2 Q HA 0.614 4.953 4.340 -0.001 0.000 0.271 2 Q C -1.146 174.970 176.000 0.194 0.000 1.064 2 Q CA -0.953 54.961 55.803 0.186 0.000 0.800 2 Q CB 2.880 31.706 28.738 0.148 0.000 1.304 2 Q HN 0.546 nan 8.270 nan 0.000 0.438 3 R N 0.784 121.456 120.500 0.287 0.000 2.628 3 R HA 0.462 4.801 4.340 -0.001 0.000 0.288 3 R C -0.931 175.499 176.300 0.217 0.000 0.980 3 R CA -0.670 55.558 56.100 0.214 0.000 0.891 3 R CB 2.129 32.535 30.300 0.176 0.000 1.188 3 R HN 0.460 nan 8.270 nan 0.000 0.450 4 T N 4.662 119.301 114.554 0.142 0.000 2.884 4 T HA 0.180 4.529 4.350 -0.001 0.000 0.298 4 T C -2.089 172.630 174.700 0.031 0.000 0.998 4 T CA -1.066 61.083 62.100 0.081 0.000 1.124 4 T CB 0.636 69.551 68.868 0.078 0.000 0.931 4 T HN 0.320 nan 8.240 nan 0.000 0.531 5 P HA 0.223 nan 4.420 nan 0.000 0.271 5 P C -0.713 176.591 177.300 0.008 0.000 1.216 5 P CA -0.420 62.658 63.100 -0.036 0.000 0.771 5 P CB 0.607 32.137 31.700 -0.284 0.000 0.864 6 K N 3.227 123.659 120.400 0.054 0.000 2.248 6 K HA 0.461 4.780 4.320 -0.001 0.000 0.281 6 K C -0.068 176.564 176.600 0.054 0.000 1.054 6 K CA -0.392 55.928 56.287 0.055 0.000 0.903 6 K CB 0.500 33.044 32.500 0.072 0.000 1.077 6 K HN 0.440 nan 8.250 nan 0.000 0.474 7 I N 3.179 123.785 120.570 0.060 0.000 2.378 7 I HA 0.189 4.359 4.170 -0.001 0.000 0.291 7 I C -0.356 175.846 176.117 0.141 0.000 0.992 7 I CA -0.660 60.686 61.300 0.076 0.000 1.154 7 I CB 1.672 39.693 38.000 0.035 0.000 1.315 7 I HN 0.409 nan 8.210 nan 0.000 0.448 8 Q N 5.533 125.472 119.800 0.232 0.000 2.337 8 Q HA 0.668 5.007 4.340 -0.001 0.000 0.270 8 Q C -1.397 174.874 176.000 0.451 0.000 1.043 8 Q CA -0.871 55.114 55.803 0.304 0.000 0.794 8 Q CB 3.453 32.348 28.738 0.262 0.000 1.281 8 Q HN 0.377 nan 8.270 nan 0.000 0.446 9 V N 3.505 123.680 119.914 0.435 0.000 2.483 9 V HA 0.624 4.743 4.120 -0.001 0.000 0.297 9 V C -1.209 175.204 176.094 0.531 0.000 1.027 9 V CA -0.725 61.790 62.300 0.358 0.000 0.855 9 V CB 0.531 32.499 31.823 0.243 0.000 0.995 9 V HN 0.761 nan 8.190 nan 0.000 0.424 10 Y N 1.552 121.947 120.300 0.159 0.000 2.713 10 Y HA 0.768 5.317 4.550 -0.001 0.000 0.335 10 Y C -0.305 175.642 175.900 0.077 0.000 1.222 10 Y CA -1.357 56.912 58.100 0.281 0.000 1.061 10 Y CB 0.860 39.444 38.460 0.205 0.000 1.314 10 Y HN 0.554 nan 8.280 nan 0.000 0.453 11 S N 0.666 116.553 115.700 0.312 0.000 2.654 11 S HA 0.470 4.939 4.470 -0.001 0.000 0.283 11 S C 0.781 175.486 174.600 0.176 0.000 1.180 11 S CA -0.494 57.785 58.200 0.132 0.000 1.021 11 S CB 2.215 65.637 63.200 0.370 0.000 1.018 11 S HN 1.014 nan 8.310 nan 0.000 0.532 12 R N 0.467 121.006 120.500 0.066 0.000 2.075 12 R HA -0.026 4.313 4.340 -0.001 0.000 0.232 12 R C 0.140 176.314 176.300 -0.211 0.000 1.126 12 R CA 1.178 57.212 56.100 -0.110 0.000 0.963 12 R CB -0.126 30.022 30.300 -0.254 0.000 0.858 12 R HN 0.774 nan 8.270 nan 0.000 0.435 13 H N -0.716 118.459 119.070 0.174 0.000 2.710 13 H HA 0.337 4.892 4.556 -0.002 0.000 0.361 13 H C -2.366 173.064 175.328 0.169 0.000 1.175 13 H CA -2.780 53.353 56.048 0.142 0.000 1.206 13 H CB 1.257 31.086 29.762 0.111 0.000 1.750 13 H HN -0.011 nan 8.280 nan 0.000 0.553 14 P HA 0.002 nan 4.420 nan 0.000 0.260 14 P C -0.613 176.811 177.300 0.206 0.000 1.185 14 P CA 0.165 63.391 63.100 0.210 0.000 0.763 14 P CB 0.164 31.948 31.700 0.140 0.000 0.776 15 A N 4.029 126.999 122.820 0.251 0.000 2.450 15 A HA 0.200 4.519 4.320 -0.001 0.000 0.255 15 A C 0.208 177.872 177.584 0.134 0.000 1.096 15 A CA 0.078 52.269 52.037 0.256 0.000 0.778 15 A CB -0.042 19.245 19.000 0.478 0.000 1.031 15 A HN 0.532 nan 8.150 nan 0.000 0.494 16 E N 2.050 122.291 120.200 0.068 0.000 2.246 16 E HA 0.144 4.493 4.350 -0.001 0.000 0.266 16 E C -1.021 175.582 176.600 0.005 0.000 0.880 16 E CA -0.599 55.821 56.400 0.033 0.000 0.762 16 E CB 1.449 31.156 29.700 0.011 0.000 1.180 16 E HN 0.853 nan 8.360 nan 0.000 0.416 17 N N 1.153 119.866 118.700 0.021 0.000 2.365 17 N HA 0.019 4.758 4.740 -0.001 0.000 0.265 17 N C 0.883 176.384 175.510 -0.016 0.000 1.288 17 N CA 1.006 54.064 53.050 0.012 0.000 0.869 17 N CB 0.338 38.842 38.487 0.029 0.000 1.071 17 N HN 0.845 nan 8.380 nan 0.000 0.480 18 G N 1.218 109.994 108.800 -0.040 0.000 2.195 18 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.246 18 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.246 18 G C 0.067 174.926 174.900 -0.067 0.000 0.984 18 G CA -0.004 45.069 45.100 -0.045 0.000 0.633 18 G HN 0.534 nan 8.290 nan 0.000 0.525 19 K N 1.915 122.261 120.400 -0.090 0.000 2.307 19 K HA 0.642 4.961 4.320 -0.001 0.000 0.263 19 K C 0.786 177.298 176.600 -0.148 0.000 0.973 19 K CA 0.106 56.338 56.287 -0.092 0.000 0.846 19 K CB 1.047 33.508 32.500 -0.064 0.000 1.100 19 K HN 0.404 nan 8.250 nan 0.000 0.438 20 S N 3.269 118.888 115.700 -0.135 0.000 2.576 20 S HA 0.299 4.768 4.470 -0.001 0.000 0.272 20 S C 0.169 174.685 174.600 -0.140 0.000 1.352 20 S CA -0.517 57.573 58.200 -0.184 0.000 1.021 20 S CB 0.584 63.696 63.200 -0.146 0.000 0.887 20 S HN 0.746 nan 8.310 nan 0.000 0.542 21 N N -0.769 117.822 118.700 -0.182 0.000 3.378 21 N HA 0.497 5.236 4.740 -0.001 0.000 0.294 21 N C -2.245 173.276 175.510 0.018 0.000 1.544 21 N CA -0.717 52.355 53.050 0.037 0.000 0.872 21 N CB 0.915 39.347 38.487 -0.091 0.000 1.670 21 N HN 0.581 nan 8.380 nan 0.000 0.551 22 F N 0.965 121.056 119.950 0.235 0.000 2.547 22 F HA 0.496 5.023 4.527 -0.001 0.000 0.316 22 F C -0.198 175.574 175.800 -0.047 0.000 1.121 22 F CA -0.720 57.362 58.000 0.137 0.000 0.911 22 F CB 1.629 40.642 39.000 0.022 0.000 1.179 22 F HN 0.237 nan 8.300 nan 0.000 0.443 23 L N 5.315 126.355 121.223 -0.305 0.000 2.275 23 L HA 0.525 4.864 4.340 -0.001 0.000 0.288 23 L C -0.845 175.763 176.870 -0.436 0.000 1.046 23 L CA -0.150 54.190 54.840 -0.835 0.000 0.805 23 L CB 0.367 41.491 42.059 -1.558 0.000 1.193 23 L HN 0.458 nan 8.230 nan 0.000 0.426 24 N N 3.644 122.023 118.700 -0.536 0.000 2.370 24 N HA 0.425 5.165 4.740 -0.001 0.000 0.303 24 N C -1.457 173.855 175.510 -0.329 0.000 1.103 24 N CA -0.353 52.424 53.050 -0.456 0.000 0.848 24 N CB 1.956 39.870 38.487 -0.955 0.000 1.235 24 N HN 0.623 nan 8.380 nan 0.000 0.496 25 c N 3.147 121.743 118.600 -0.006 0.000 2.344 25 c HA 0.432 5.002 4.570 -0.001 0.000 0.326 25 c C -1.084 173.213 174.090 0.346 0.000 1.201 25 c CA -0.722 55.692 56.329 0.141 0.000 1.410 25 c CB -1.227 41.331 42.510 0.080 0.000 2.070 25 c HN 0.674 nan 8.230 nan 0.000 0.445 26 Y N 6.173 126.659 120.300 0.308 0.000 2.328 26 Y HA 0.638 5.187 4.550 -0.002 0.000 0.337 26 Y C -0.206 175.857 175.900 0.271 0.000 1.008 26 Y CA -0.600 57.701 58.100 0.336 0.000 1.129 26 Y CB 1.505 40.202 38.460 0.395 0.000 1.185 26 Y HN 0.657 nan 8.280 nan 0.000 0.476 27 V N 3.441 123.303 119.914 -0.085 0.000 2.487 27 V HA 0.901 5.020 4.120 -0.001 0.000 0.298 27 V C -0.623 175.435 176.094 -0.059 0.000 1.028 27 V CA -0.395 61.858 62.300 -0.079 0.000 0.860 27 V CB 0.797 32.550 31.823 -0.118 0.000 0.991 27 V HN 0.839 nan 8.190 nan 0.000 0.427 28 S N 2.095 117.807 115.700 0.019 0.000 2.651 28 S HA 0.917 5.386 4.470 -0.001 0.000 0.279 28 S C 0.676 175.416 174.600 0.234 0.000 1.148 28 S CA 0.030 58.281 58.200 0.085 0.000 0.837 28 S CB 1.468 64.575 63.200 -0.155 0.000 1.138 28 S HN 2.650 nan 8.310 nan 0.000 0.478 29 G N 0.124 109.015 108.800 0.151 0.000 2.157 29 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.248 29 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.248 29 G C -0.201 174.787 174.900 0.146 0.000 0.979 29 G CA 0.385 45.557 45.100 0.120 0.000 0.650 29 G HN 1.633 nan 8.290 nan 0.000 0.529 30 F N -0.226 119.774 119.950 0.083 0.000 2.403 30 F HA 0.913 5.439 4.527 -0.001 0.000 0.326 30 F C 0.073 176.052 175.800 0.299 0.000 1.081 30 F CA -1.782 56.245 58.000 0.045 0.000 1.041 30 F CB 1.333 40.175 39.000 -0.263 0.000 1.234 30 F HN 0.189 nan 8.300 nan 0.000 0.503 31 H N 1.330 120.642 119.070 0.403 0.000 3.155 31 H HA 0.277 4.833 4.556 -0.001 0.000 0.328 31 H C -3.051 172.561 175.328 0.473 0.000 1.059 31 H CA -1.275 55.025 56.048 0.420 0.000 1.378 31 H CB 2.827 32.702 29.762 0.189 0.000 1.998 31 H HN 0.472 nan 8.280 nan 0.000 0.480 32 P HA 0.080 nan 4.420 nan 0.000 0.297 32 P C 0.727 178.152 177.300 0.207 0.000 1.303 32 P CA -0.141 63.048 63.100 0.149 0.000 0.753 32 P CB 0.808 32.568 31.700 0.100 0.000 1.281 33 S N -2.628 112.957 115.700 -0.192 0.000 2.470 33 S HA -0.008 4.462 4.470 -0.001 0.000 0.225 33 S C 0.424 175.034 174.600 0.017 0.000 1.006 33 S CA 0.181 58.165 58.200 -0.360 0.000 0.934 33 S CB -0.912 61.636 63.200 -1.086 0.000 0.778 33 S HN 0.299 nan 8.310 nan 0.000 0.517 34 D N 1.824 122.225 120.400 0.001 0.000 2.417 34 D HA 0.451 5.090 4.640 -0.001 0.000 0.250 34 D C -0.379 175.963 176.300 0.069 0.000 1.166 34 D CA 0.453 54.454 54.000 0.001 0.000 0.881 34 D CB 0.854 41.628 40.800 -0.044 0.000 1.164 34 D HN 0.429 nan 8.370 nan 0.000 0.467 35 I N 0.653 121.226 120.570 0.004 0.000 2.908 35 I HA 0.217 4.386 4.170 -0.001 0.000 0.300 35 I C -1.530 174.511 176.117 -0.128 0.000 1.385 35 I CA -0.750 60.509 61.300 -0.068 0.000 1.004 35 I CB 2.486 40.295 38.000 -0.320 0.000 1.309 35 I HN 0.137 nan 8.210 nan 0.000 0.449 36 E N 5.193 125.294 120.200 -0.165 0.000 2.199 36 E HA 0.671 5.020 4.350 -0.001 0.000 0.265 36 E C -2.012 174.413 176.600 -0.291 0.000 0.882 36 E CA -0.596 55.692 56.400 -0.187 0.000 0.759 36 E CB 2.077 31.702 29.700 -0.124 0.000 1.148 36 E HN 0.389 nan 8.360 nan 0.000 0.412 37 V N 4.513 124.156 119.914 -0.452 0.000 2.577 37 V HA 0.427 4.547 4.120 -0.001 0.000 0.303 37 V C -0.947 174.852 176.094 -0.493 0.000 1.042 37 V CA -0.869 61.060 62.300 -0.618 0.000 0.872 37 V CB 2.017 33.087 31.823 -1.255 0.000 0.998 37 V HN 0.730 nan 8.190 nan 0.000 0.423 38 D N 3.892 124.120 120.400 -0.286 0.000 2.780 38 D HA 0.561 5.200 4.640 -0.001 0.000 0.242 38 D C -0.766 175.462 176.300 -0.119 0.000 1.135 38 D CA -0.323 53.577 54.000 -0.167 0.000 0.859 38 D CB 2.965 43.702 40.800 -0.105 0.000 1.530 38 D HN 0.298 nan 8.370 nan 0.000 0.493 39 L N 1.884 123.063 121.223 -0.073 0.000 2.312 39 L HA 0.479 4.818 4.340 -0.001 0.000 0.281 39 L C -0.232 176.630 176.870 -0.013 0.000 1.070 39 L CA -0.575 54.237 54.840 -0.046 0.000 0.805 39 L CB 0.860 42.883 42.059 -0.059 0.000 1.174 39 L HN 0.122 nan 8.230 nan 0.000 0.434 40 L N 3.454 124.687 121.223 0.015 0.000 2.342 40 L HA 0.609 4.949 4.340 -0.001 0.000 0.271 40 L C -0.444 176.443 176.870 0.027 0.000 1.008 40 L CA -0.752 54.096 54.840 0.014 0.000 0.818 40 L CB 1.902 43.959 42.059 -0.005 0.000 1.296 40 L HN 0.481 nan 8.230 nan 0.000 0.427 41 K N 2.343 122.718 120.400 -0.043 0.000 2.502 41 K HA 0.288 4.607 4.320 -0.001 0.000 0.254 41 K C -0.520 175.973 176.600 -0.177 0.000 0.947 41 K CA -0.535 55.626 56.287 -0.211 0.000 0.834 41 K CB 0.847 33.298 32.500 -0.082 0.000 1.112 41 K HN 0.686 nan 8.250 nan 0.000 0.427 42 N N 3.229 121.793 118.700 -0.227 0.000 2.708 42 N HA -0.243 4.496 4.740 -0.001 0.000 0.251 42 N C 0.555 176.025 175.510 -0.067 0.000 1.017 42 N CA 1.598 54.576 53.050 -0.120 0.000 0.742 42 N CB -1.141 37.286 38.487 -0.100 0.000 0.943 42 N HN 1.125 nan 8.380 nan 0.000 0.539 43 G N -0.839 107.927 108.800 -0.055 0.000 2.179 43 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.260 43 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.260 43 G C -0.219 174.665 174.900 -0.027 0.000 0.977 43 G CA 0.603 45.684 45.100 -0.031 0.000 0.641 43 G HN 0.619 nan 8.290 nan 0.000 0.533 44 E N 0.358 120.540 120.200 -0.030 0.000 2.175 44 E HA 0.457 4.806 4.350 -0.001 0.000 0.278 44 E C 0.614 177.205 176.600 -0.015 0.000 0.969 44 E CA -0.987 55.401 56.400 -0.021 0.000 0.796 44 E CB 0.704 30.393 29.700 -0.019 0.000 1.104 44 E HN 0.350 nan 8.360 nan 0.000 0.395 45 R N 4.787 125.278 120.500 -0.015 0.000 2.522 45 R HA 0.086 4.425 4.340 -0.001 0.000 0.284 45 R C -0.343 175.954 176.300 -0.004 0.000 1.032 45 R CA -0.075 56.016 56.100 -0.014 0.000 1.049 45 R CB 0.255 30.543 30.300 -0.020 0.000 0.956 45 R HN 0.502 nan 8.270 nan 0.000 0.422 46 I N 4.843 125.414 120.570 0.002 0.000 2.416 46 I HA -0.011 4.159 4.170 -0.001 0.000 0.288 46 I C 1.046 177.165 176.117 0.004 0.000 1.051 46 I CA 0.227 61.534 61.300 0.011 0.000 1.375 46 I CB 1.513 39.524 38.000 0.019 0.000 1.407 46 I HN 0.761 nan 8.210 nan 0.000 0.516 47 E N 4.044 124.247 120.200 0.005 0.000 2.250 47 E HA -0.062 4.287 4.350 -0.001 0.000 0.192 47 E C 0.723 177.324 176.600 0.002 0.000 0.986 47 E CA 0.449 56.851 56.400 0.004 0.000 0.849 47 E CB 0.242 29.944 29.700 0.004 0.000 0.797 47 E HN 0.360 nan 8.360 nan 0.000 0.482 48 K N 1.938 122.336 120.400 -0.004 0.000 2.518 48 K HA 0.182 4.501 4.320 -0.001 0.000 0.244 48 K C -1.311 175.268 176.600 -0.035 0.000 1.232 48 K CA -0.134 56.143 56.287 -0.015 0.000 1.189 48 K CB 0.291 32.783 32.500 -0.013 0.000 1.737 48 K HN -0.155 nan 8.250 nan 0.000 0.333 49 V N 2.522 122.418 119.914 -0.031 0.000 2.459 49 V HA 0.266 4.386 4.120 -0.001 0.000 0.295 49 V C -0.134 175.888 176.094 -0.121 0.000 1.029 49 V CA -0.851 61.412 62.300 -0.062 0.000 0.874 49 V CB 1.747 33.587 31.823 0.027 0.000 0.985 49 V HN 0.564 nan 8.190 nan 0.000 0.438 50 E N 2.525 122.492 120.200 -0.388 0.000 2.250 50 E HA 0.639 4.988 4.350 -0.001 0.000 0.265 50 E C -1.084 175.182 176.600 -0.558 0.000 1.033 50 E CA -0.600 55.477 56.400 -0.538 0.000 0.888 50 E CB 1.554 30.783 29.700 -0.785 0.000 1.151 50 E HN 0.950 nan 8.360 nan 0.000 0.412 51 H N -2.478 116.330 119.070 -0.438 0.000 2.985 51 H HA 0.480 5.035 4.556 -0.002 0.000 0.360 51 H C -0.848 174.406 175.328 -0.123 0.000 1.221 51 H CA -1.128 54.650 56.048 -0.449 0.000 1.121 51 H CB 0.890 29.985 29.762 -1.111 0.000 1.854 51 H HN 0.408 nan 8.280 nan 0.000 0.551 52 S N 0.454 116.188 115.700 0.056 0.000 2.624 52 S HA 0.161 4.630 4.470 -0.001 0.000 0.263 52 S C -0.357 174.291 174.600 0.080 0.000 1.287 52 S CA -0.858 57.402 58.200 0.100 0.000 0.990 52 S CB 0.548 63.861 63.200 0.188 0.000 0.950 52 S HN 0.665 nan 8.310 nan 0.000 0.561 53 D N 1.117 121.550 120.400 0.054 0.000 2.304 53 D HA 0.158 4.797 4.640 -0.001 0.000 0.250 53 D C 0.138 176.469 176.300 0.051 0.000 1.107 53 D CA -0.304 53.725 54.000 0.048 0.000 0.885 53 D CB 0.638 41.450 40.800 0.020 0.000 1.192 53 D HN 0.480 nan 8.370 nan 0.000 0.436 54 L N 1.896 123.153 121.223 0.056 0.000 2.540 54 L HA 0.028 4.367 4.340 -0.001 0.000 0.276 54 L C 0.346 177.204 176.870 -0.020 0.000 1.212 54 L CA 0.970 55.824 54.840 0.023 0.000 0.893 54 L CB 0.607 42.677 42.059 0.020 0.000 1.138 54 L HN 0.327 nan 8.230 nan 0.000 0.491 55 S N 3.871 119.448 115.700 -0.205 0.000 2.720 55 S HA 0.841 5.310 4.470 -0.001 0.000 0.287 55 S C -1.124 173.250 174.600 -0.378 0.000 1.168 55 S CA -0.572 57.411 58.200 -0.361 0.000 0.832 55 S CB 1.639 64.518 63.200 -0.536 0.000 1.166 55 S HN 0.494 nan 8.310 nan 0.000 0.493 56 F N -0.666 119.099 119.950 -0.309 0.000 2.662 56 F HA 0.812 5.338 4.527 -0.002 0.000 0.312 56 F C -0.209 175.620 175.800 0.048 0.000 1.113 56 F CA -0.950 56.933 58.000 -0.195 0.000 0.951 56 F CB 0.842 39.655 39.000 -0.311 0.000 1.344 56 F HN 0.385 nan 8.300 nan 0.000 0.462 57 S N 0.550 116.425 115.700 0.291 0.000 2.661 57 S HA 0.217 4.686 4.470 -0.001 0.000 0.265 57 S C 1.141 175.727 174.600 -0.023 0.000 1.225 57 S CA -0.535 57.745 58.200 0.133 0.000 0.986 57 S CB 1.253 64.516 63.200 0.104 0.000 1.008 57 S HN 0.860 nan 8.310 nan 0.000 0.565 58 K N 1.066 121.391 120.400 -0.125 0.000 2.152 58 K HA -0.193 4.126 4.320 -0.001 0.000 0.206 58 K C 0.935 177.273 176.600 -0.436 0.000 1.048 58 K CA 1.926 58.046 56.287 -0.278 0.000 0.933 58 K CB -0.327 32.066 32.500 -0.177 0.000 0.721 58 K HN 0.690 nan 8.250 nan 0.000 0.447 59 D N -1.406 118.845 120.400 -0.248 0.000 2.336 59 D HA -0.150 4.489 4.640 -0.001 0.000 0.229 59 D C -0.224 176.029 176.300 -0.078 0.000 1.061 59 D CA 0.285 54.175 54.000 -0.184 0.000 0.875 59 D CB -0.584 40.192 40.800 -0.040 0.000 0.904 59 D HN 0.549 nan 8.370 nan 0.000 0.525 60 W N -0.027 121.242 121.300 -0.053 0.000 1.828 60 W HA -0.276 4.384 4.660 -0.001 0.000 0.253 60 W C 0.262 176.548 176.519 -0.388 0.000 1.019 60 W CA 0.425 57.613 57.345 -0.262 0.000 0.447 60 W CB -2.601 26.647 29.460 -0.353 0.000 2.033 60 W HN 0.193 nan 8.180 nan 0.000 1.268 61 S N 0.470 116.137 115.700 -0.056 0.000 2.584 61 S HA 0.665 5.134 4.470 -0.001 0.000 0.273 61 S C -0.223 174.217 174.600 -0.267 0.000 1.311 61 S CA -0.718 57.402 58.200 -0.134 0.000 1.034 61 S CB 1.070 64.269 63.200 -0.003 0.000 0.939 61 S HN 0.051 nan 8.310 nan 0.000 0.513 62 F N 1.594 121.340 119.950 -0.340 0.000 2.370 62 F HA 0.571 5.098 4.527 -0.001 0.000 0.324 62 F C 0.237 175.727 175.800 -0.517 0.000 1.116 62 F CA -0.590 57.065 58.000 -0.574 0.000 1.123 62 F CB 0.770 39.117 39.000 -1.089 0.000 1.238 62 F HN 0.762 nan 8.300 nan 0.000 0.536 63 Y N -0.514 119.798 120.300 0.020 0.000 2.562 63 Y HA 0.850 5.399 4.550 -0.001 0.000 0.345 63 Y C -2.003 174.052 175.900 0.259 0.000 1.045 63 Y CA -2.008 56.157 58.100 0.108 0.000 1.028 63 Y CB 1.278 39.758 38.460 0.034 0.000 1.297 63 Y HN 0.488 nan 8.280 nan 0.000 0.463 64 L N 3.297 124.792 121.223 0.454 0.000 2.513 64 L HA 0.459 4.798 4.340 -0.001 0.000 0.261 64 L C -1.821 175.330 176.870 0.467 0.000 0.945 64 L CA -0.936 54.154 54.840 0.417 0.000 0.848 64 L CB 2.592 44.911 42.059 0.434 0.000 1.334 64 L HN 0.758 nan 8.230 nan 0.000 0.407 65 L N 2.596 124.086 121.223 0.445 0.000 2.322 65 L HA 0.585 4.925 4.340 -0.001 0.000 0.281 65 L C -1.438 175.626 176.870 0.323 0.000 1.014 65 L CA 0.019 55.154 54.840 0.492 0.000 0.815 65 L CB 1.186 43.491 42.059 0.410 0.000 1.247 65 L HN 0.281 nan 8.230 nan 0.000 0.421 66 Y N 5.116 125.596 120.300 0.298 0.000 2.409 66 Y HA 0.662 5.211 4.550 -0.002 0.000 0.339 66 Y C -0.706 175.327 175.900 0.221 0.000 1.033 66 Y CA -0.200 58.023 58.100 0.205 0.000 1.094 66 Y CB 1.679 40.184 38.460 0.074 0.000 1.210 66 Y HN 0.599 nan 8.280 nan 0.000 0.456 67 Y N -1.071 119.303 120.300 0.124 0.000 2.624 67 Y HA 0.753 5.302 4.550 -0.001 0.000 0.334 67 Y C -1.053 174.894 175.900 0.078 0.000 1.155 67 Y CA -1.283 56.850 58.100 0.054 0.000 1.046 67 Y CB 1.713 40.201 38.460 0.046 0.000 1.316 67 Y HN 0.536 nan 8.280 nan 0.000 0.457 68 T N 0.705 115.347 114.554 0.147 0.000 2.889 68 T HA 0.320 4.669 4.350 -0.001 0.000 0.315 68 T C -1.557 173.128 174.700 -0.025 0.000 1.291 68 T CA -0.733 61.390 62.100 0.039 0.000 1.028 68 T CB 1.523 70.348 68.868 -0.072 0.000 1.235 68 T HN 0.783 nan 8.240 nan 0.000 0.491 69 E N 2.292 122.359 120.200 -0.222 0.000 2.384 69 E HA 0.457 4.806 4.350 -0.001 0.000 0.266 69 E C -0.672 175.839 176.600 -0.147 0.000 1.012 69 E CA 0.007 56.068 56.400 -0.565 0.000 0.901 69 E CB 0.544 29.929 29.700 -0.526 0.000 0.967 69 E HN 0.456 nan 8.360 nan 0.000 0.435 70 F N -1.134 118.566 119.950 -0.417 0.000 2.685 70 F HA 0.517 5.043 4.527 -0.002 0.000 0.315 70 F C -1.100 174.552 175.800 -0.245 0.000 1.126 70 F CA -1.288 56.524 58.000 -0.313 0.000 0.950 70 F CB 1.338 40.068 39.000 -0.450 0.000 1.360 70 F HN 0.037 nan 8.300 nan 0.000 0.469 71 T N 3.230 117.569 114.554 -0.359 0.000 2.892 71 T HA 0.509 4.858 4.350 -0.001 0.000 0.311 71 T C -2.857 171.616 174.700 -0.378 0.000 1.033 71 T CA -1.087 60.760 62.100 -0.422 0.000 0.991 71 T CB 1.333 70.097 68.868 -0.173 0.000 0.981 71 T HN 0.378 nan 8.240 nan 0.000 0.457 72 P HA 0.405 nan 4.420 nan 0.000 0.269 72 P C -0.369 176.965 177.300 0.057 0.000 1.209 72 P CA -0.170 62.848 63.100 -0.138 0.000 0.776 72 P CB 0.623 32.282 31.700 -0.069 0.000 0.876 73 T N 0.501 115.170 114.554 0.193 0.000 2.906 73 T HA 0.129 4.478 4.350 -0.001 0.000 0.295 73 T C 1.023 175.813 174.700 0.151 0.000 1.075 73 T CA -0.188 61.992 62.100 0.133 0.000 1.005 73 T CB 1.879 70.820 68.868 0.122 0.000 1.136 73 T HN 0.332 nan 8.240 nan 0.000 0.498 74 E N 1.691 121.947 120.200 0.094 0.000 2.095 74 E HA -0.237 4.112 4.350 -0.001 0.000 0.212 74 E C 1.719 178.369 176.600 0.083 0.000 1.044 74 E CA 2.130 58.575 56.400 0.076 0.000 0.857 74 E CB 0.032 29.760 29.700 0.047 0.000 0.764 74 E HN 0.464 nan 8.360 nan 0.000 0.462 75 K N 0.208 120.653 120.400 0.075 0.000 2.262 75 K HA 0.042 4.361 4.320 -0.001 0.000 0.200 75 K C -0.404 176.226 176.600 0.050 0.000 1.049 75 K CA 0.439 56.757 56.287 0.052 0.000 0.979 75 K CB 0.317 32.836 32.500 0.032 0.000 0.773 75 K HN 0.126 nan 8.250 nan 0.000 0.474 76 D N 2.322 122.769 120.400 0.078 0.000 2.390 76 D HA 0.016 4.655 4.640 -0.001 0.000 0.249 76 D C -0.490 175.795 176.300 -0.024 0.000 1.144 76 D CA 0.390 54.380 54.000 -0.016 0.000 0.880 76 D CB 0.952 41.747 40.800 -0.009 0.000 1.182 76 D HN 0.164 nan 8.370 nan 0.000 0.451 77 E N 1.935 122.039 120.200 -0.161 0.000 2.175 77 E HA 0.273 4.623 4.350 -0.001 0.000 0.278 77 E C -0.681 175.773 176.600 -0.244 0.000 0.969 77 E CA -0.568 55.803 56.400 -0.048 0.000 0.796 77 E CB 1.263 30.952 29.700 -0.019 0.000 1.104 77 E HN 0.350 nan 8.360 nan 0.000 0.395 78 Y N 0.585 121.040 120.300 0.258 0.000 2.509 78 Y HA 0.653 5.202 4.550 -0.001 0.000 0.341 78 Y C 0.255 176.243 175.900 0.146 0.000 1.038 78 Y CA -0.625 57.565 58.100 0.150 0.000 1.089 78 Y CB 2.167 40.658 38.460 0.052 0.000 1.241 78 Y HN 0.611 nan 8.280 nan 0.000 0.468 79 A N 0.445 123.385 122.820 0.200 0.000 2.599 79 A HA 0.679 4.998 4.320 -0.001 0.000 0.290 79 A C -1.876 175.746 177.584 0.064 0.000 1.101 79 A CA -0.737 51.380 52.037 0.133 0.000 0.674 79 A CB 1.066 20.116 19.000 0.083 0.000 1.277 79 A HN 0.820 nan 8.150 nan 0.000 0.419 80 c N 0.398 119.024 118.600 0.044 0.000 2.507 80 c HA 0.874 5.444 4.570 -0.001 0.000 0.319 80 c C -0.102 173.972 174.090 -0.025 0.000 1.208 80 c CA -0.457 55.867 56.329 -0.009 0.000 1.619 80 c CB 0.863 43.371 42.510 -0.003 0.000 2.230 80 c HN 0.915 nan 8.230 nan 0.000 0.492 81 R N 4.311 124.772 120.500 -0.066 0.000 2.439 81 R HA 0.765 5.104 4.340 -0.001 0.000 0.310 81 R C -1.853 174.380 176.300 -0.112 0.000 0.955 81 R CA -0.326 55.734 56.100 -0.068 0.000 0.853 81 R CB 1.435 31.700 30.300 -0.057 0.000 1.171 81 R HN 0.645 nan 8.270 nan 0.000 0.449 82 V N 4.336 124.191 119.914 -0.099 0.000 2.540 82 V HA 0.408 4.527 4.120 -0.001 0.000 0.302 82 V C -0.415 175.625 176.094 -0.091 0.000 1.035 82 V CA -0.850 61.370 62.300 -0.133 0.000 0.873 82 V CB 1.815 33.551 31.823 -0.145 0.000 0.992 82 V HN 0.846 nan 8.190 nan 0.000 0.428 83 N N 2.049 120.693 118.700 -0.093 0.000 2.292 83 N HA 0.608 5.347 4.740 -0.001 0.000 0.303 83 N C -1.498 174.018 175.510 0.010 0.000 1.140 83 N CA -0.595 52.431 53.050 -0.041 0.000 0.788 83 N CB 1.496 39.955 38.487 -0.047 0.000 1.361 83 N HN 0.884 nan 8.380 nan 0.000 0.489 84 H N 1.351 120.370 119.070 -0.084 0.000 3.037 84 H HA 0.043 4.598 4.556 -0.001 0.000 0.336 84 H C -0.312 175.003 175.328 -0.021 0.000 1.323 84 H CA -0.498 55.511 56.048 -0.065 0.000 1.159 84 H CB 1.612 31.327 29.762 -0.079 0.000 1.882 84 H HN 0.372 nan 8.280 nan 0.000 0.535 85 V N 2.947 122.555 119.914 -0.511 0.000 2.867 85 V HA -0.181 3.938 4.120 -0.001 0.000 0.260 85 V C 1.993 178.048 176.094 -0.067 0.000 1.099 85 V CA 2.877 65.031 62.300 -0.244 0.000 1.122 85 V CB -0.638 31.026 31.823 -0.266 0.000 0.708 85 V HN 0.869 nan 8.190 nan 0.000 0.490 86 T N -1.950 112.662 114.554 0.097 0.000 3.085 86 T HA 0.157 4.506 4.350 -0.001 0.000 0.263 86 T C 0.649 175.418 174.700 0.115 0.000 1.127 86 T CA 0.208 62.412 62.100 0.174 0.000 1.103 86 T CB -0.359 68.683 68.868 0.292 0.000 0.921 86 T HN 0.370 nan 8.240 nan 0.000 0.510 87 L N 1.742 123.025 121.223 0.100 0.000 2.276 87 L HA 0.380 4.719 4.340 -0.001 0.000 0.286 87 L C 1.356 178.243 176.870 0.028 0.000 1.061 87 L CA -0.669 54.205 54.840 0.057 0.000 0.807 87 L CB 1.447 43.536 42.059 0.051 0.000 1.177 87 L HN 0.058 nan 8.230 nan 0.000 0.429 88 S N 1.507 117.220 115.700 0.022 0.000 2.382 88 S HA -0.112 4.358 4.470 -0.001 0.000 0.228 88 S C 0.473 175.076 174.600 0.004 0.000 1.027 88 S CA 1.089 59.296 58.200 0.011 0.000 0.991 88 S CB -0.067 63.140 63.200 0.011 0.000 0.823 88 S HN 0.773 nan 8.310 nan 0.000 0.469 89 Q N -0.266 119.536 119.800 0.004 0.000 2.501 89 Q HA 0.504 4.844 4.340 -0.001 0.000 0.288 89 Q C -3.482 172.516 176.000 -0.004 0.000 1.051 89 Q CA -2.535 53.267 55.803 -0.002 0.000 0.788 89 Q CB 0.903 29.640 28.738 -0.001 0.000 1.469 89 Q HN -0.109 nan 8.270 nan 0.000 0.416 90 P HA 0.068 nan 4.420 nan 0.000 0.268 90 P C -1.116 176.176 177.300 -0.013 0.000 1.204 90 P CA -0.126 62.963 63.100 -0.019 0.000 0.768 90 P CB 0.426 32.109 31.700 -0.028 0.000 0.842 91 K N 3.899 124.290 120.400 -0.015 0.000 2.234 91 K HA 0.399 4.718 4.320 -0.001 0.000 0.277 91 K C -0.966 175.629 176.600 -0.009 0.000 1.038 91 K CA -0.209 56.074 56.287 -0.007 0.000 0.888 91 K CB -0.216 32.281 32.500 -0.005 0.000 1.091 91 K HN 0.319 nan 8.250 nan 0.000 0.467 92 I N 4.993 125.564 120.570 0.003 0.000 2.321 92 I HA 0.275 4.444 4.170 -0.001 0.000 0.291 92 I C -0.776 175.358 176.117 0.029 0.000 0.998 92 I CA -1.060 60.246 61.300 0.010 0.000 1.227 92 I CB 1.738 39.744 38.000 0.010 0.000 1.368 92 I HN 0.236 nan 8.210 nan 0.000 0.466 93 V N 6.772 126.712 119.914 0.043 0.000 2.384 93 V HA 0.328 4.448 4.120 -0.001 0.000 0.287 93 V C 0.017 176.174 176.094 0.105 0.000 1.020 93 V CA -0.978 61.365 62.300 0.071 0.000 0.850 93 V CB 1.373 33.245 31.823 0.082 0.000 0.987 93 V HN 0.628 nan 8.190 nan 0.000 0.436 94 K N 3.200 123.668 120.400 0.113 0.000 2.185 94 K HA 0.236 4.555 4.320 -0.001 0.000 0.271 94 K C -0.472 176.275 176.600 0.245 0.000 1.013 94 K CA -0.466 55.918 56.287 0.162 0.000 0.943 94 K CB 0.987 33.558 32.500 0.119 0.000 0.998 94 K HN 0.657 nan 8.250 nan 0.000 0.468 95 W N 3.902 125.264 121.300 0.103 0.000 2.397 95 W HA -0.020 4.639 4.660 -0.002 0.000 0.327 95 W C -0.459 176.135 176.519 0.126 0.000 1.421 95 W CA 0.162 57.582 57.345 0.125 0.000 1.288 95 W CB 0.167 29.719 29.460 0.153 0.000 1.312 95 W HN 0.455 nan 8.180 nan 0.000 0.559 96 D N 5.976 126.239 120.400 -0.229 0.000 2.462 96 D HA 0.164 4.803 4.640 -0.001 0.000 0.245 96 D C 1.052 177.034 176.300 -0.529 0.000 1.122 96 D CA -0.558 53.254 54.000 -0.313 0.000 0.864 96 D CB 0.948 41.690 40.800 -0.095 0.000 1.098 96 D HN 0.636 nan 8.370 nan 0.000 0.541 97 R N 1.888 121.929 120.500 -0.766 0.000 2.299 97 R HA 0.146 4.485 4.340 -0.001 0.000 0.197 97 R C -0.330 175.825 176.300 -0.242 0.000 0.971 97 R CA 0.330 56.048 56.100 -0.636 0.000 1.030 97 R CB 0.299 30.128 30.300 -0.785 0.000 0.932 97 R HN 0.057 nan 8.270 nan 0.000 0.477 98 D N 1.031 121.319 120.400 -0.187 0.000 2.491 98 D HA 0.154 4.793 4.640 -0.001 0.000 0.228 98 D C 0.153 176.421 176.300 -0.054 0.000 1.183 98 D CA 0.086 54.032 54.000 -0.092 0.000 0.827 98 D CB 0.243 40.996 40.800 -0.079 0.000 0.989 98 D HN 0.275 nan 8.370 nan 0.000 0.494 99 M N 0.000 119.574 119.600 -0.044 0.000 2.572 99 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 99 M CB 0.000 32.604 32.600 0.007 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411