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 1w42_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVDFAFELRK AQDTGKIVMG ARKSIQYAKM GGAKLIIVAR NARPDIKEDI DATA SEQUENCE EYYARLSGIP VYEFEGTSVE LGTLLGRPHT VSALAVVDPG ESAILALGGK 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 0.000 176.330 176.300 0.050 0.000 1.140 0 M CA 0.000 55.323 55.300 0.038 0.000 0.988 0 M CB 0.000 32.625 32.600 0.041 0.000 1.302 1 V N 3.432 123.379 119.914 0.055 0.000 2.485 1 V HA 0.056 4.132 4.120 -0.072 0.000 0.287 1 V C 0.098 176.260 176.094 0.113 0.000 1.022 1 V CA 0.333 62.674 62.300 0.070 0.000 1.067 1 V CB 0.509 32.355 31.823 0.038 0.000 0.967 1 V HN 0.663 nan 8.190 nan 0.000 0.479 2 D N 4.310 124.789 120.400 0.133 0.000 2.374 2 D HA 0.016 4.612 4.640 -0.072 0.000 0.240 2 D C 0.683 177.102 176.300 0.197 0.000 1.229 2 D CA -0.236 53.869 54.000 0.174 0.000 0.895 2 D CB 0.567 41.466 40.800 0.166 0.000 1.046 2 D HN 0.440 nan 8.370 nan 0.000 0.498 3 F N 4.515 124.516 119.950 0.086 0.000 2.069 3 F HA -0.202 4.280 4.527 -0.076 0.000 0.298 3 F C 2.057 177.877 175.800 0.034 0.000 1.113 3 F CA 2.036 60.067 58.000 0.051 0.000 1.214 3 F CB -0.131 38.950 39.000 0.134 0.000 0.978 3 F HN 0.452 nan 8.300 nan 0.000 0.474 4 A N 0.111 123.049 122.820 0.196 0.000 1.883 4 A HA -0.243 4.034 4.320 -0.072 0.000 0.217 4 A C 2.155 179.717 177.584 -0.037 0.000 1.186 4 A CA 1.802 53.873 52.037 0.057 0.000 0.624 4 A CB -1.666 17.443 19.000 0.182 0.000 0.822 4 A HN 0.570 nan 8.150 nan 0.000 0.444 5 F N 0.967 120.875 119.950 -0.069 0.000 2.075 5 F HA -0.135 4.354 4.527 -0.065 0.000 0.297 5 F C 2.260 177.981 175.800 -0.130 0.000 1.113 5 F CA 2.129 60.082 58.000 -0.079 0.000 1.218 5 F CB -0.198 38.777 39.000 -0.041 0.000 0.984 5 F HN 0.230 nan 8.300 nan 0.000 0.472 6 E N 0.295 120.321 120.200 -0.291 0.000 2.150 6 E HA -0.169 4.138 4.350 -0.072 0.000 0.193 6 E C 2.232 178.561 176.600 -0.452 0.000 0.985 6 E CA 0.995 57.154 56.400 -0.401 0.000 0.814 6 E CB -0.875 28.709 29.700 -0.194 0.000 0.752 6 E HN 0.436 nan 8.360 nan 0.000 0.466 7 L N 1.290 122.197 121.223 -0.526 0.000 2.017 7 L HA -0.114 4.183 4.340 -0.072 0.000 0.208 7 L C 2.472 179.108 176.870 -0.389 0.000 1.073 7 L CA 1.758 56.274 54.840 -0.540 0.000 0.745 7 L CB -0.328 41.245 42.059 -0.810 0.000 0.894 7 L HN -0.077 nan 8.230 nan 0.000 0.432 8 R N -0.498 119.783 120.500 -0.365 0.000 2.096 8 R HA -0.207 4.090 4.340 -0.072 0.000 0.235 8 R C 2.446 178.552 176.300 -0.323 0.000 1.127 8 R CA 1.728 57.657 56.100 -0.285 0.000 0.968 8 R CB -0.179 29.990 30.300 -0.217 0.000 0.861 8 R HN 0.376 nan 8.270 nan 0.000 0.440 9 K N -0.217 119.893 120.400 -0.483 0.000 2.097 9 K HA -0.103 4.174 4.320 -0.072 0.000 0.206 9 K C 1.848 178.272 176.600 -0.293 0.000 1.049 9 K CA 1.333 57.343 56.287 -0.461 0.000 0.933 9 K CB -0.081 31.992 32.500 -0.711 0.000 0.717 9 K HN 0.213 nan 8.250 nan 0.000 0.442 10 A N 1.041 123.692 122.820 -0.283 0.000 1.902 10 A HA -0.244 4.032 4.320 -0.072 0.000 0.217 10 A C 2.101 179.580 177.584 -0.174 0.000 1.181 10 A CA 1.711 53.623 52.037 -0.209 0.000 0.623 10 A CB -0.686 18.186 19.000 -0.215 0.000 0.818 10 A HN 0.559 nan 8.150 nan 0.000 0.443 11 Q N -0.707 118.982 119.800 -0.185 0.000 2.096 11 Q HA -0.234 4.063 4.340 -0.072 0.000 0.204 11 Q C 1.094 177.022 176.000 -0.120 0.000 0.982 11 Q CA 1.956 57.672 55.803 -0.145 0.000 0.850 11 Q CB -0.110 28.540 28.738 -0.147 0.000 0.901 11 Q HN 0.600 nan 8.270 nan 0.000 0.422 12 D N -1.017 119.304 120.400 -0.131 0.000 2.213 12 D HA -0.057 4.540 4.640 -0.072 0.000 0.205 12 D C 1.641 177.889 176.300 -0.088 0.000 0.961 12 D CA 1.702 55.641 54.000 -0.102 0.000 0.853 12 D CB 0.260 40.996 40.800 -0.106 0.000 0.967 12 D HN 0.462 nan 8.370 nan 0.000 0.496 13 T N -3.255 111.238 114.554 -0.102 0.000 2.985 13 T HA 0.379 4.686 4.350 -0.072 0.000 0.254 13 T C 1.100 175.754 174.700 -0.076 0.000 1.021 13 T CA 0.265 62.316 62.100 -0.082 0.000 0.957 13 T CB 0.970 69.787 68.868 -0.085 0.000 1.047 13 T HN 0.037 nan 8.240 nan 0.000 0.511 14 G N 0.479 109.226 108.800 -0.089 0.000 3.356 14 G HA2 0.633 4.550 3.960 -0.072 0.000 0.178 14 G HA3 0.633 4.550 3.960 -0.072 0.000 0.178 14 G C -1.326 173.527 174.900 -0.078 0.000 1.175 14 G CA -0.815 44.236 45.100 -0.081 0.000 0.840 14 G HN 0.398 nan 8.290 nan 0.000 0.658 15 K N 0.242 120.588 120.400 -0.090 0.000 2.619 15 K HA 0.432 4.708 4.320 -0.072 0.000 0.251 15 K C -1.382 175.140 176.600 -0.131 0.000 0.987 15 K CA -0.530 55.700 56.287 -0.095 0.000 0.844 15 K CB 1.451 33.906 32.500 -0.075 0.000 1.237 15 K HN 0.582 nan 8.250 nan 0.000 0.447 16 I N 1.253 121.743 120.570 -0.133 0.000 2.740 16 I HA 0.711 4.838 4.170 -0.072 0.000 0.303 16 I C -0.650 175.375 176.117 -0.153 0.000 1.044 16 I CA -1.089 60.117 61.300 -0.156 0.000 1.064 16 I CB 2.006 39.924 38.000 -0.136 0.000 1.249 16 I HN 0.229 nan 8.210 nan 0.000 0.433 17 V N 2.557 122.356 119.914 -0.192 0.000 2.604 17 V HA 0.623 4.700 4.120 -0.072 0.000 0.305 17 V C -0.422 175.627 176.094 -0.075 0.000 1.043 17 V CA -0.714 61.501 62.300 -0.142 0.000 0.888 17 V CB 1.721 33.409 31.823 -0.225 0.000 0.995 17 V HN 0.899 nan 8.190 nan 0.000 0.429 18 M N 3.804 123.394 119.600 -0.016 0.000 2.404 18 M HA 0.828 5.265 4.480 -0.072 0.000 0.338 18 M C 0.442 176.767 176.300 0.042 0.000 1.150 18 M CA 0.456 55.768 55.300 0.020 0.000 1.016 18 M CB 1.804 34.435 32.600 0.051 0.000 1.672 18 M HN 1.470 nan 8.290 nan 0.000 0.448 19 G N 1.008 109.839 108.800 0.053 0.000 2.617 19 G HA2 0.080 3.996 3.960 -0.072 0.000 0.686 19 G HA3 0.080 3.996 3.960 -0.072 0.000 0.686 19 G C 0.098 175.035 174.900 0.062 0.000 1.214 19 G CA -0.393 44.742 45.100 0.058 0.000 0.796 19 G HN 0.946 nan 8.290 nan 0.000 0.654 20 A N 1.043 123.901 122.820 0.064 0.000 1.883 20 A HA -0.044 4.232 4.320 -0.072 0.000 0.217 20 A C 2.404 180.032 177.584 0.072 0.000 1.186 20 A CA 2.516 54.596 52.037 0.073 0.000 0.624 20 A CB -0.426 18.616 19.000 0.071 0.000 0.822 20 A HN 1.154 nan 8.150 nan 0.000 0.444 21 R N -0.077 120.457 120.500 0.057 0.000 2.082 21 R HA -0.190 4.107 4.340 -0.072 0.000 0.234 21 R C 2.161 178.497 176.300 0.060 0.000 1.136 21 R CA 2.127 58.255 56.100 0.047 0.000 0.935 21 R CB -0.304 30.015 30.300 0.032 0.000 0.842 21 R HN 0.525 nan 8.270 nan 0.000 0.430 22 K N -0.157 120.296 120.400 0.088 0.000 2.057 22 K HA -0.057 4.219 4.320 -0.072 0.000 0.207 22 K C 2.204 178.943 176.600 0.231 0.000 1.049 22 K CA 1.762 58.150 56.287 0.167 0.000 0.931 22 K CB -0.043 32.558 32.500 0.168 0.000 0.714 22 K HN 0.123 nan 8.250 nan 0.000 0.440 23 S N 1.069 116.851 115.700 0.138 0.000 2.370 23 S HA -0.127 4.300 4.470 -0.072 0.000 0.226 23 S C 1.873 176.553 174.600 0.133 0.000 1.033 23 S CA 1.014 59.289 58.200 0.126 0.000 1.011 23 S CB -0.177 63.078 63.200 0.091 0.000 0.852 23 S HN 0.160 nan 8.310 nan 0.000 0.457 24 I N 1.878 122.503 120.570 0.092 0.000 2.202 24 I HA -0.143 3.983 4.170 -0.072 0.000 0.242 24 I C 2.525 178.594 176.117 -0.080 0.000 1.091 24 I CA 1.300 62.608 61.300 0.015 0.000 1.368 24 I CB -1.565 36.431 38.000 -0.006 0.000 1.058 24 I HN 0.369 nan 8.210 nan 0.000 0.410 25 Q N -0.249 119.523 119.800 -0.048 0.000 2.077 25 Q HA -0.250 4.046 4.340 -0.072 0.000 0.206 25 Q C 2.330 178.248 176.000 -0.137 0.000 0.989 25 Q CA 2.048 57.778 55.803 -0.123 0.000 0.853 25 Q CB -0.329 28.331 28.738 -0.131 0.000 0.907 25 Q HN 0.472 nan 8.270 nan 0.000 0.418 26 Y N -0.117 120.154 120.300 -0.048 0.000 2.242 26 Y HA -0.214 4.336 4.550 -0.000 0.000 0.291 26 Y C 2.372 178.255 175.900 -0.030 0.000 1.137 26 Y CA 0.987 59.068 58.100 -0.031 0.000 1.181 26 Y CB -0.368 38.083 38.460 -0.015 0.000 0.989 26 Y HN 0.166 nan 8.280 nan 0.000 0.527 27 A N 0.294 123.185 122.820 0.119 0.000 1.877 27 A HA -0.231 4.046 4.320 -0.072 0.000 0.216 27 A C 2.164 179.754 177.584 0.009 0.000 1.186 27 A CA 1.908 53.989 52.037 0.075 0.000 0.620 27 A CB -0.522 18.546 19.000 0.113 0.000 0.822 27 A HN 0.399 nan 8.150 nan 0.000 0.443 28 K N -0.486 119.857 120.400 -0.095 0.000 2.063 28 K HA -0.152 4.125 4.320 -0.072 0.000 0.208 28 K C 2.049 178.609 176.600 -0.068 0.000 1.048 28 K CA 1.839 58.050 56.287 -0.126 0.000 0.928 28 K CB -0.346 32.008 32.500 -0.244 0.000 0.713 28 K HN 0.827 nan 8.250 nan 0.000 0.442 29 M N -1.756 117.798 119.600 -0.076 0.000 2.556 29 M HA 0.223 4.660 4.480 -0.072 0.000 0.245 29 M C 0.760 177.048 176.300 -0.021 0.000 1.128 29 M CA 1.195 56.456 55.300 -0.064 0.000 1.069 29 M CB 0.374 32.903 32.600 -0.119 0.000 1.469 29 M HN 0.153 nan 8.290 nan 0.000 0.494 30 G N 0.716 109.521 108.800 0.008 0.000 2.176 30 G HA2 -0.222 3.695 3.960 -0.072 0.000 0.252 30 G HA3 -0.222 3.695 3.960 -0.072 0.000 0.252 30 G C 0.580 175.514 174.900 0.058 0.000 1.024 30 G CA 0.100 45.218 45.100 0.030 0.000 0.755 30 G HN 0.699 nan 8.290 nan 0.000 0.507 31 G N -0.784 108.081 108.800 0.107 0.000 2.838 31 G HA2 0.588 4.505 3.960 -0.072 0.000 0.210 31 G HA3 0.588 4.505 3.960 -0.072 0.000 0.210 31 G C 0.811 175.841 174.900 0.218 0.000 1.153 31 G CA 1.147 46.363 45.100 0.193 0.000 0.778 31 G HN 1.607 nan 8.290 nan 0.000 0.539 32 A N -0.004 122.914 122.820 0.163 0.000 2.295 32 A HA 0.681 4.957 4.320 -0.072 0.000 0.318 32 A C 0.918 178.522 177.584 0.033 0.000 1.134 32 A CA -0.536 51.533 52.037 0.054 0.000 0.827 32 A CB 1.032 20.058 19.000 0.042 0.000 1.136 32 A HN 0.145 nan 8.150 nan 0.000 0.493 33 K N -0.335 120.065 120.400 0.001 0.000 2.354 33 K HA 0.275 4.552 4.320 -0.072 0.000 0.194 33 K C -0.768 175.837 176.600 0.008 0.000 1.045 33 K CA 0.334 56.623 56.287 0.003 0.000 1.026 33 K CB 0.285 32.777 32.500 -0.013 0.000 0.866 33 K HN 0.515 nan 8.250 nan 0.000 0.530 34 L N 0.409 121.636 121.223 0.007 0.000 2.591 34 L HA 0.429 4.726 4.340 -0.072 0.000 0.257 34 L C -1.985 174.909 176.870 0.040 0.000 0.935 34 L CA -0.543 54.315 54.840 0.031 0.000 0.873 34 L CB 1.764 43.835 42.059 0.020 0.000 1.397 34 L HN -0.092 nan 8.230 nan 0.000 0.414 35 I N 5.085 125.702 120.570 0.078 0.000 2.433 35 I HA 0.512 4.639 4.170 -0.072 0.000 0.292 35 I C -0.663 175.541 176.117 0.146 0.000 1.001 35 I CA -0.445 60.909 61.300 0.090 0.000 1.119 35 I CB 1.823 39.878 38.000 0.091 0.000 1.289 35 I HN 0.459 nan 8.210 nan 0.000 0.438 36 I N 6.777 127.441 120.570 0.156 0.000 2.378 36 I HA 0.421 4.547 4.170 -0.072 0.000 0.291 36 I C -0.488 175.737 176.117 0.180 0.000 0.992 36 I CA -0.943 60.504 61.300 0.244 0.000 1.154 36 I CB 1.900 40.086 38.000 0.310 0.000 1.315 36 I HN 0.277 nan 8.210 nan 0.000 0.448 37 V N 3.192 123.205 119.914 0.165 0.000 2.604 37 V HA 0.848 4.925 4.120 -0.072 0.000 0.305 37 V C 0.250 176.432 176.094 0.145 0.000 1.043 37 V CA -0.741 61.634 62.300 0.125 0.000 0.888 37 V CB 1.397 33.270 31.823 0.082 0.000 0.995 37 V HN 0.784 nan 8.190 nan 0.000 0.429 38 A N 4.703 127.623 122.820 0.167 0.000 2.425 38 A HA 0.437 4.713 4.320 -0.072 0.000 0.242 38 A C 1.365 178.991 177.584 0.069 0.000 1.077 38 A CA 0.241 52.398 52.037 0.200 0.000 0.781 38 A CB 0.159 19.281 19.000 0.204 0.000 1.020 38 A HN 1.241 nan 8.150 nan 0.000 0.494 39 R N 1.143 121.640 120.500 -0.006 0.000 2.189 39 R HA -0.121 4.176 4.340 -0.072 0.000 0.223 39 R C 0.660 176.945 176.300 -0.026 0.000 1.092 39 R CA 1.674 57.738 56.100 -0.061 0.000 0.989 39 R CB -0.260 29.960 30.300 -0.134 0.000 0.876 39 R HN 0.748 nan 8.270 nan 0.000 0.457 40 N N 1.173 119.873 118.700 0.000 0.000 2.268 40 N HA 0.083 4.780 4.740 -0.072 0.000 0.204 40 N C -0.264 175.262 175.510 0.027 0.000 1.124 40 N CA 0.214 53.270 53.050 0.009 0.000 0.838 40 N CB 0.473 38.967 38.487 0.012 0.000 0.994 40 N HN 0.301 nan 8.380 nan 0.000 0.489 41 A N 1.280 124.123 122.820 0.038 0.000 2.561 41 A HA 0.053 4.329 4.320 -0.072 0.000 0.234 41 A C 0.577 178.181 177.584 0.033 0.000 1.055 41 A CA -0.355 51.710 52.037 0.046 0.000 0.756 41 A CB -0.027 19.006 19.000 0.056 0.000 0.986 41 A HN 0.485 nan 8.150 nan 0.000 0.505 42 R N 2.696 123.217 120.500 0.036 0.000 2.504 42 R HA 0.035 4.332 4.340 -0.072 0.000 0.291 42 R C -1.615 174.700 176.300 0.025 0.000 0.974 42 R CA -0.817 55.300 56.100 0.028 0.000 1.077 42 R CB 0.307 30.625 30.300 0.030 0.000 0.926 42 R HN 0.499 nan 8.270 nan 0.000 0.407 43 P HA -0.248 nan 4.420 nan 0.000 0.216 43 P C 0.472 177.781 177.300 0.015 0.000 1.157 43 P CA 1.633 64.740 63.100 0.011 0.000 0.880 43 P CB 0.044 31.746 31.700 0.004 0.000 0.791 44 D N -0.998 119.411 120.400 0.015 0.000 2.178 44 D HA -0.127 4.469 4.640 -0.072 0.000 0.202 44 D C 1.769 178.089 176.300 0.034 0.000 0.974 44 D CA 1.066 55.075 54.000 0.015 0.000 0.841 44 D CB -0.753 40.053 40.800 0.011 0.000 0.953 44 D HN 0.076 nan 8.370 nan 0.000 0.478 45 I N 1.386 121.984 120.570 0.045 0.000 2.202 45 I HA -0.161 3.966 4.170 -0.072 0.000 0.242 45 I C 2.563 178.725 176.117 0.076 0.000 1.091 45 I CA 0.764 62.105 61.300 0.068 0.000 1.368 45 I CB -1.065 36.974 38.000 0.064 0.000 1.058 45 I HN 0.052 nan 8.210 nan 0.000 0.410 46 K N 0.968 121.402 120.400 0.057 0.000 2.032 46 K HA -0.210 4.066 4.320 -0.072 0.000 0.209 46 K C 2.002 178.636 176.600 0.057 0.000 1.048 46 K CA 1.628 57.948 56.287 0.055 0.000 0.927 46 K CB 0.033 32.554 32.500 0.035 0.000 0.712 46 K HN 0.347 nan 8.250 nan 0.000 0.441 47 E N 0.304 120.529 120.200 0.041 0.000 2.077 47 E HA -0.189 4.118 4.350 -0.072 0.000 0.193 47 E C 1.730 178.357 176.600 0.046 0.000 0.989 47 E CA 1.246 57.664 56.400 0.031 0.000 0.800 47 E CB -0.025 29.676 29.700 0.001 0.000 0.746 47 E HN 0.336 nan 8.360 nan 0.000 0.452 48 D N 0.787 121.222 120.400 0.059 0.000 2.097 48 D HA -0.134 4.463 4.640 -0.072 0.000 0.195 48 D C 2.021 178.442 176.300 0.201 0.000 0.989 48 D CA 0.818 54.874 54.000 0.094 0.000 0.827 48 D CB -0.248 40.664 40.800 0.188 0.000 0.966 48 D HN 0.152 nan 8.370 nan 0.000 0.456 49 I N 1.105 121.795 120.570 0.201 0.000 2.163 49 I HA -0.278 3.849 4.170 -0.072 0.000 0.243 49 I C 2.263 178.472 176.117 0.153 0.000 1.085 49 I CA 1.307 62.729 61.300 0.204 0.000 1.347 49 I CB -0.210 37.877 38.000 0.144 0.000 1.044 49 I HN 0.021 nan 8.210 nan 0.000 0.408 50 E N -0.269 119.996 120.200 0.108 0.000 2.077 50 E HA -0.284 4.023 4.350 -0.072 0.000 0.193 50 E C 2.035 178.675 176.600 0.066 0.000 0.989 50 E CA 1.576 58.023 56.400 0.078 0.000 0.800 50 E CB -0.266 29.471 29.700 0.062 0.000 0.746 50 E HN 0.509 nan 8.360 nan 0.000 0.452 51 Y N 0.362 120.619 120.300 -0.071 0.000 2.089 51 Y HA -0.301 4.205 4.550 -0.074 0.000 0.282 51 Y C 1.858 177.685 175.900 -0.122 0.000 1.139 51 Y CA 1.651 59.655 58.100 -0.160 0.000 1.123 51 Y CB -0.551 37.709 38.460 -0.334 0.000 0.980 51 Y HN 0.014 nan 8.280 nan 0.000 0.493 52 Y N 0.073 120.289 120.300 -0.140 0.000 2.274 52 Y HA -0.104 4.406 4.550 -0.066 0.000 0.290 52 Y C 2.678 178.478 175.900 -0.166 0.000 1.145 52 Y CA 1.056 59.014 58.100 -0.236 0.000 1.203 52 Y CB -1.199 37.254 38.460 -0.011 0.000 0.984 52 Y HN 0.280 nan 8.280 nan 0.000 0.533 53 A N 0.180 123.039 122.820 0.065 0.000 1.898 53 A HA -0.208 4.068 4.320 -0.072 0.000 0.216 53 A C 2.335 179.909 177.584 -0.017 0.000 1.181 53 A CA 1.696 53.758 52.037 0.041 0.000 0.620 53 A CB -0.680 18.358 19.000 0.064 0.000 0.819 53 A HN 0.416 nan 8.150 nan 0.000 0.442 54 R N -0.234 120.228 120.500 -0.063 0.000 2.096 54 R HA -0.055 4.241 4.340 -0.072 0.000 0.235 54 R C 1.869 178.103 176.300 -0.110 0.000 1.127 54 R CA 1.347 57.402 56.100 -0.074 0.000 0.968 54 R CB -0.406 29.853 30.300 -0.067 0.000 0.861 54 R HN 0.535 nan 8.270 nan 0.000 0.440 55 L N -0.188 120.911 121.223 -0.207 0.000 2.083 55 L HA -0.133 4.164 4.340 -0.072 0.000 0.209 55 L C 1.926 178.754 176.870 -0.070 0.000 1.083 55 L CA 1.323 56.061 54.840 -0.170 0.000 0.752 55 L CB -0.147 41.773 42.059 -0.231 0.000 0.899 55 L HN 0.176 nan 8.230 nan 0.000 0.433 56 S N -1.012 114.661 115.700 -0.044 0.000 2.535 56 S HA 0.207 4.634 4.470 -0.072 0.000 0.214 56 S C 1.271 175.869 174.600 -0.003 0.000 0.980 56 S CA 0.539 58.732 58.200 -0.012 0.000 0.907 56 S CB 0.775 63.979 63.200 0.007 0.000 0.790 56 S HN 0.605 nan 8.310 nan 0.000 0.510 57 G N 1.998 110.795 108.800 -0.006 0.000 2.176 57 G HA2 -0.247 3.670 3.960 -0.072 0.000 0.252 57 G HA3 -0.247 3.670 3.960 -0.072 0.000 0.252 57 G C -0.064 174.846 174.900 0.016 0.000 1.024 57 G CA -0.151 44.952 45.100 0.004 0.000 0.755 57 G HN 0.511 nan 8.290 nan 0.000 0.507 58 I N 2.293 122.877 120.570 0.022 0.000 2.325 58 I HA 0.281 4.408 4.170 -0.072 0.000 0.291 58 I C -1.393 174.750 176.117 0.044 0.000 1.019 58 I CA -2.316 59.005 61.300 0.035 0.000 1.302 58 I CB 1.248 39.276 38.000 0.045 0.000 1.401 58 I HN -0.055 nan 8.210 nan 0.000 0.485 59 P HA 0.112 nan 4.420 nan 0.000 0.271 59 P C -0.738 176.617 177.300 0.091 0.000 1.216 59 P CA -0.085 63.055 63.100 0.067 0.000 0.776 59 P CB 1.120 32.861 31.700 0.068 0.000 0.881 60 V N 3.932 123.909 119.914 0.105 0.000 2.555 60 V HA 0.321 4.398 4.120 -0.072 0.000 0.302 60 V C -0.596 175.609 176.094 0.184 0.000 1.038 60 V CA -0.601 61.775 62.300 0.128 0.000 0.887 60 V CB 1.423 33.300 31.823 0.090 0.000 0.991 60 V HN 0.507 nan 8.190 nan 0.000 0.434 61 Y N 3.044 123.392 120.300 0.079 0.000 2.350 61 Y HA 0.502 5.005 4.550 -0.078 0.000 0.338 61 Y C 0.045 176.003 175.900 0.096 0.000 0.961 61 Y CA -0.570 57.584 58.100 0.091 0.000 1.100 61 Y CB 1.557 40.095 38.460 0.130 0.000 1.179 61 Y HN 0.743 nan 8.280 nan 0.000 0.454 62 E N 7.412 127.295 120.200 -0.529 0.000 2.089 62 E HA 0.129 4.436 4.350 -0.072 0.000 0.284 62 E C -1.214 174.981 176.600 -0.674 0.000 1.023 62 E CA -0.640 55.511 56.400 -0.415 0.000 0.819 62 E CB 0.460 29.999 29.700 -0.268 0.000 1.076 62 E HN 0.686 nan 8.360 nan 0.000 0.396 63 F N 4.014 123.707 119.950 -0.430 0.000 2.538 63 F HA 0.024 4.512 4.527 -0.064 0.000 0.371 63 F C 1.303 176.921 175.800 -0.303 0.000 1.087 63 F CA 0.087 57.859 58.000 -0.380 0.000 1.250 63 F CB 0.884 39.770 39.000 -0.189 0.000 1.110 63 F HN 0.643 nan 8.300 nan 0.000 0.570 64 E N 3.755 123.402 120.200 -0.921 0.000 2.333 64 E HA 0.045 4.352 4.350 -0.072 0.000 0.198 64 E C 0.925 177.021 176.600 -0.841 0.000 1.007 64 E CA 0.727 56.693 56.400 -0.723 0.000 0.845 64 E CB -0.016 29.381 29.700 -0.506 0.000 0.766 64 E HN 0.817 nan 8.360 nan 0.000 0.507 65 G N -0.476 107.362 108.800 -1.603 0.000 2.613 65 G HA2 0.343 4.260 3.960 -0.072 0.000 0.303 65 G HA3 0.343 4.260 3.960 -0.072 0.000 0.303 65 G C -0.165 174.578 174.900 -0.262 0.000 1.312 65 G CA -0.072 44.516 45.100 -0.854 0.000 1.036 65 G HN 0.222 nan 8.290 nan 0.000 0.513 66 T N -2.696 111.857 114.554 -0.002 0.000 2.788 66 T HA 0.315 4.622 4.350 -0.072 0.000 0.280 66 T C 1.855 176.675 174.700 0.199 0.000 0.984 66 T CA 0.560 62.707 62.100 0.079 0.000 0.972 66 T CB 1.139 70.036 68.868 0.050 0.000 1.039 66 T HN 0.837 nan 8.240 nan 0.000 0.530 67 S N -0.029 115.755 115.700 0.140 0.000 2.419 67 S HA -0.110 4.317 4.470 -0.072 0.000 0.233 67 S C 1.937 176.604 174.600 0.111 0.000 1.016 67 S CA 0.973 59.253 58.200 0.134 0.000 0.974 67 S CB -1.033 62.227 63.200 0.101 0.000 0.786 67 S HN 0.550 nan 8.310 nan 0.000 0.492 68 V N 2.350 122.323 119.914 0.097 0.000 2.270 68 V HA -0.166 3.911 4.120 -0.072 0.000 0.245 68 V C 2.757 178.904 176.094 0.088 0.000 1.043 68 V CA 2.139 64.483 62.300 0.073 0.000 1.014 68 V CB -0.868 30.990 31.823 0.059 0.000 0.645 68 V HN 0.527 nan 8.190 nan 0.000 0.447 69 E N -0.230 120.060 120.200 0.149 0.000 2.085 69 E HA -0.254 4.053 4.350 -0.072 0.000 0.194 69 E C 2.114 178.820 176.600 0.177 0.000 0.994 69 E CA 1.343 57.867 56.400 0.207 0.000 0.801 69 E CB -0.226 29.665 29.700 0.317 0.000 0.743 69 E HN 0.363 nan 8.360 nan 0.000 0.453 70 L N 0.608 121.932 121.223 0.168 0.000 2.027 70 L HA -0.036 4.261 4.340 -0.072 0.000 0.206 70 L C 2.211 179.045 176.870 -0.061 0.000 1.074 70 L CA 2.127 56.918 54.840 -0.082 0.000 0.745 70 L CB -0.987 41.040 42.059 -0.053 0.000 0.898 70 L HN 0.104 nan 8.230 nan 0.000 0.433 71 G N -1.916 106.868 108.800 -0.027 0.000 2.446 71 G HA2 -0.279 3.637 3.960 -0.072 0.000 0.217 71 G HA3 -0.279 3.637 3.960 -0.072 0.000 0.217 71 G C 1.463 176.298 174.900 -0.109 0.000 1.168 71 G CA 1.281 46.319 45.100 -0.103 0.000 0.771 71 G HN 0.417 nan 8.290 nan 0.000 0.551 72 T N 1.432 115.956 114.554 -0.050 0.000 2.720 72 T HA -0.061 4.246 4.350 -0.072 0.000 0.268 72 T C 2.429 177.110 174.700 -0.031 0.000 1.037 72 T CA 1.009 63.090 62.100 -0.032 0.000 1.144 72 T CB -0.243 68.631 68.868 0.010 0.000 0.864 72 T HN 0.158 nan 8.240 nan 0.000 0.444 73 L N 0.340 121.549 121.223 -0.023 0.000 2.079 73 L HA -0.057 4.239 4.340 -0.072 0.000 0.210 73 L C 2.119 178.943 176.870 -0.076 0.000 1.081 73 L CA 1.199 56.017 54.840 -0.036 0.000 0.752 73 L CB -0.520 41.511 42.059 -0.048 0.000 0.896 73 L HN 0.272 nan 8.230 nan 0.000 0.433 74 L N -0.385 120.780 121.223 -0.097 0.000 2.599 74 L HA 0.111 4.408 4.340 -0.072 0.000 0.230 74 L C 1.358 178.172 176.870 -0.094 0.000 1.141 74 L CA 0.467 55.244 54.840 -0.105 0.000 0.877 74 L CB -0.409 41.587 42.059 -0.106 0.000 1.009 74 L HN 0.481 nan 8.230 nan 0.000 0.447 75 G N 0.109 108.858 108.800 -0.085 0.000 2.143 75 G HA2 -0.230 3.687 3.960 -0.072 0.000 0.248 75 G HA3 -0.230 3.687 3.960 -0.072 0.000 0.248 75 G C 0.125 174.967 174.900 -0.096 0.000 0.991 75 G CA -0.265 44.792 45.100 -0.072 0.000 0.689 75 G HN 0.189 nan 8.290 nan 0.000 0.522 76 R N -0.296 120.102 120.500 -0.170 0.000 2.604 76 R HA 0.502 4.799 4.340 -0.072 0.000 0.287 76 R C -1.636 174.500 176.300 -0.273 0.000 0.970 76 R CA -2.102 53.818 56.100 -0.301 0.000 0.946 76 R CB 1.472 31.361 30.300 -0.685 0.000 1.127 76 R HN 0.120 nan 8.270 nan 0.000 0.473 77 P HA 0.051 nan 4.420 nan 0.000 0.253 77 P C -0.696 176.598 177.300 -0.011 0.000 1.260 77 P CA 0.362 63.427 63.100 -0.059 0.000 0.800 77 P CB 0.158 31.869 31.700 0.020 0.000 1.162 78 H N -2.602 116.477 119.070 0.015 0.000 2.855 78 H HA 0.588 5.094 4.556 -0.083 0.000 0.363 78 H C -0.047 175.295 175.328 0.023 0.000 1.185 78 H CA -0.865 55.194 56.048 0.018 0.000 1.174 78 H CB -0.091 29.680 29.762 0.015 0.000 1.857 78 H HN -0.274 nan 8.280 nan 0.000 0.565 79 T N -0.483 114.194 114.554 0.206 0.000 2.898 79 T HA 0.444 4.751 4.350 -0.072 0.000 0.301 79 T C -0.109 174.721 174.700 0.217 0.000 1.049 79 T CA -0.681 61.505 62.100 0.144 0.000 1.095 79 T CB 0.591 69.529 68.868 0.116 0.000 0.976 79 T HN 0.434 nan 8.240 nan 0.000 0.539 80 V N 2.768 122.755 119.914 0.122 0.000 2.482 80 V HA 0.311 4.388 4.120 -0.072 0.000 0.295 80 V C 0.632 176.786 176.094 0.100 0.000 1.026 80 V CA -0.651 61.720 62.300 0.119 0.000 0.856 80 V CB 1.709 33.574 31.823 0.070 0.000 1.001 80 V HN 1.094 nan 8.190 nan 0.000 0.424 81 S N 2.671 118.430 115.700 0.098 0.000 2.470 81 S HA 0.508 4.935 4.470 -0.072 0.000 0.222 81 S C 0.583 175.241 174.600 0.096 0.000 1.024 81 S CA 0.757 59.014 58.200 0.094 0.000 0.931 81 S CB 0.523 63.770 63.200 0.079 0.000 0.791 81 S HN 1.018 nan 8.310 nan 0.000 0.513 82 A N 0.826 123.698 122.820 0.087 0.000 2.604 82 A HA 0.717 4.994 4.320 -0.072 0.000 0.295 82 A C -1.770 175.853 177.584 0.064 0.000 1.067 82 A CA -0.895 51.193 52.037 0.085 0.000 0.683 82 A CB 1.051 20.102 19.000 0.085 0.000 1.281 82 A HN 0.351 nan 8.150 nan 0.000 0.407 83 L N -1.818 119.438 121.223 0.055 0.000 2.479 83 L HA 1.051 5.348 4.340 -0.072 0.000 0.255 83 L C -0.433 176.436 176.870 -0.002 0.000 1.026 83 L CA -0.629 54.220 54.840 0.014 0.000 0.842 83 L CB 1.754 43.808 42.059 -0.008 0.000 1.444 83 L HN 1.560 nan 8.230 nan 0.000 0.409 84 A N 1.191 123.972 122.820 -0.066 0.000 2.330 84 A HA 0.788 5.065 4.320 -0.072 0.000 0.313 84 A C -0.818 176.670 177.584 -0.159 0.000 1.124 84 A CA -0.707 51.269 52.037 -0.103 0.000 0.774 84 A CB 1.582 20.490 19.000 -0.154 0.000 1.198 84 A HN 0.706 nan 8.150 nan 0.000 0.465 85 V N 4.340 124.186 119.914 -0.113 0.000 2.372 85 V HA 0.099 4.175 4.120 -0.072 0.000 0.261 85 V C 1.094 177.109 176.094 -0.132 0.000 1.055 85 V CA 0.007 62.232 62.300 -0.125 0.000 0.930 85 V CB 0.665 32.431 31.823 -0.095 0.000 1.031 85 V HN 0.741 nan 8.190 nan 0.000 0.479 86 V N 2.603 122.410 119.914 -0.179 0.000 2.599 86 V HA 0.090 4.166 4.120 -0.072 0.000 0.245 86 V C 0.624 176.672 176.094 -0.076 0.000 1.046 86 V CA 1.198 63.408 62.300 -0.150 0.000 1.065 86 V CB -0.040 31.647 31.823 -0.226 0.000 0.703 86 V HN 0.947 nan 8.190 nan 0.000 0.464 87 D N -0.354 119.996 120.400 -0.084 0.000 2.736 87 D HA 0.264 4.860 4.640 -0.072 0.000 0.243 87 D C -2.276 173.977 176.300 -0.079 0.000 1.304 87 D CA -1.963 51.998 54.000 -0.063 0.000 0.934 87 D CB 2.384 43.152 40.800 -0.052 0.000 1.382 87 D HN -0.008 nan 8.370 nan 0.000 0.571 88 P HA 0.119 nan 4.420 nan 0.000 0.237 88 P C 1.001 178.245 177.300 -0.094 0.000 1.178 88 P CA 0.998 64.043 63.100 -0.091 0.000 0.766 88 P CB 0.233 31.887 31.700 -0.076 0.000 0.876 89 G N 1.860 110.615 108.800 -0.076 0.000 2.583 89 G HA2 -0.328 3.589 3.960 -0.072 0.000 0.292 89 G HA3 -0.328 3.589 3.960 -0.072 0.000 0.292 89 G C 0.694 175.555 174.900 -0.064 0.000 1.203 89 G CA 0.412 45.469 45.100 -0.071 0.000 0.987 89 G HN 0.323 nan 8.290 nan 0.000 0.554 90 E N 0.976 121.134 120.200 -0.070 0.000 2.479 90 E HA 0.289 4.596 4.350 -0.072 0.000 0.193 90 E C 1.425 177.987 176.600 -0.062 0.000 1.049 90 E CA 0.488 56.856 56.400 -0.053 0.000 0.870 90 E CB 0.283 29.959 29.700 -0.041 0.000 0.944 90 E HN 0.607 nan 8.360 nan 0.000 0.492 91 S N -0.169 115.472 115.700 -0.099 0.000 2.632 91 S HA 0.408 4.834 4.470 -0.072 0.000 0.267 91 S C 0.708 175.259 174.600 -0.081 0.000 1.276 91 S CA -0.335 57.792 58.200 -0.122 0.000 0.998 91 S CB 1.781 64.862 63.200 -0.198 0.000 0.953 91 S HN 0.063 nan 8.310 nan 0.000 0.547 92 A N 1.226 124.006 122.820 -0.067 0.000 2.507 92 A HA 0.345 4.621 4.320 -0.072 0.000 0.270 92 A C 1.306 178.846 177.584 -0.072 0.000 1.318 92 A CA -0.394 51.616 52.037 -0.045 0.000 0.924 92 A CB -0.861 18.136 19.000 -0.005 0.000 1.061 92 A HN 0.834 nan 8.150 nan 0.000 0.516 93 I N -0.333 120.167 120.570 -0.117 0.000 2.423 93 I HA -0.207 3.920 4.170 -0.072 0.000 0.254 93 I C 1.831 177.880 176.117 -0.115 0.000 1.151 93 I CA 1.409 62.618 61.300 -0.151 0.000 1.421 93 I CB -0.043 37.835 38.000 -0.203 0.000 1.079 93 I HN 0.440 nan 8.210 nan 0.000 0.431 94 L N -0.156 121.020 121.223 -0.079 0.000 2.465 94 L HA -0.034 4.262 4.340 -0.072 0.000 0.224 94 L C 2.511 179.359 176.870 -0.038 0.000 1.145 94 L CA 0.724 55.533 54.840 -0.052 0.000 0.834 94 L CB -0.889 41.148 42.059 -0.037 0.000 0.944 94 L HN 0.267 nan 8.230 nan 0.000 0.451 95 A N 0.580 123.375 122.820 -0.041 0.000 2.024 95 A HA -0.168 4.109 4.320 -0.072 0.000 0.220 95 A C 2.195 179.763 177.584 -0.028 0.000 1.164 95 A CA 1.254 53.277 52.037 -0.024 0.000 0.643 95 A CB -0.562 18.427 19.000 -0.017 0.000 0.806 95 A HN 0.428 nan 8.150 nan 0.000 0.451 96 L N -0.863 120.313 121.223 -0.078 0.000 2.353 96 L HA -0.104 4.192 4.340 -0.072 0.000 0.220 96 L C 2.528 179.408 176.870 0.018 0.000 1.133 96 L CA 0.714 55.481 54.840 -0.121 0.000 0.798 96 L CB -0.554 41.251 42.059 -0.424 0.000 0.922 96 L HN 0.489 nan 8.230 nan 0.000 0.445 97 G N -0.838 107.977 108.800 0.025 0.000 2.679 97 G HA2 0.124 4.040 3.960 -0.072 0.000 0.212 97 G HA3 0.124 4.040 3.960 -0.072 0.000 0.212 97 G C 1.343 176.278 174.900 0.059 0.000 1.137 97 G CA 0.564 45.701 45.100 0.061 0.000 0.787 97 G HN 0.518 nan 8.290 nan 0.000 0.534 98 G N -2.288 106.541 108.800 0.048 0.000 2.176 98 G HA2 0.307 4.223 3.960 -0.072 0.000 0.253 98 G HA3 0.307 4.223 3.960 -0.072 0.000 0.253 98 G C 0.339 175.258 174.900 0.031 0.000 0.979 98 G CA 1.326 46.453 45.100 0.045 0.000 0.641 98 G HN 1.667 nan 8.290 nan 0.000 0.530 99 K N 0.000 120.415 120.400 0.024 0.000 2.780 99 K HA 0.000 4.277 4.320 -0.072 0.000 0.191 99 K CA 0.000 nan 56.287 nan 0.000 0.838 99 K CB 0.000 nan 32.500 nan 0.000 1.064 99 K HN 0.000 nan 8.250 nan 0.000 0.543