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 2xok_1_L DATA FIRST_RESID 2 DATA SEQUENCE QLVLAAKYIG AGISTIGLLG AGIGIAIVFA ALINGVSRNP SIKDTVFPMA DATA SEQUENCE ILGFALSEAT GLFCLMVSFL LL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.000 2 Q C 0.000 175.951 176.000 -0.081 0.000 0.000 2 Q CA 0.000 55.760 55.803 -0.072 0.000 0.000 2 Q CB 0.000 28.699 28.738 -0.064 0.000 0.000 3 L N -0.006 121.182 121.223 -0.058 0.000 2.253 3 L HA 0.032 4.372 4.340 0.000 0.000 0.205 3 L C 2.010 178.849 176.870 -0.051 0.000 1.078 3 L CA 0.666 55.474 54.840 -0.052 0.000 0.805 3 L CB 0.235 42.274 42.059 -0.033 0.000 0.963 3 L HN 0.004 nan 8.230 nan 0.000 0.459 4 V N 0.045 119.934 119.914 -0.041 0.000 2.515 4 V HA -0.276 3.844 4.120 0.000 0.000 0.250 4 V C 2.281 178.352 176.094 -0.038 0.000 1.058 4 V CA 1.456 63.741 62.300 -0.026 0.000 1.064 4 V CB -0.269 31.546 31.823 -0.014 0.000 0.675 4 V HN 0.337 nan 8.190 nan 0.000 0.461 5 L N -0.213 120.959 121.223 -0.085 0.000 2.072 5 L HA -0.074 4.266 4.340 0.000 0.000 0.205 5 L C 2.659 179.334 176.870 -0.326 0.000 1.079 5 L CA 1.383 56.119 54.840 -0.173 0.000 0.752 5 L CB -0.553 41.376 42.059 -0.216 0.000 0.906 5 L HN 0.342 nan 8.230 nan 0.000 0.436 6 A N -0.247 122.425 122.820 -0.246 0.000 1.873 6 A HA -0.147 4.173 4.320 0.000 0.000 0.215 6 A C 2.375 179.910 177.584 -0.082 0.000 1.186 6 A CA 1.613 53.519 52.037 -0.219 0.000 0.616 6 A CB -0.761 18.158 19.000 -0.135 0.000 0.823 6 A HN 0.393 nan 8.150 nan 0.000 0.442 7 A N -0.854 121.943 122.820 -0.037 0.000 2.168 7 A HA -0.032 4.288 4.320 0.000 0.000 0.215 7 A C 2.006 179.621 177.584 0.052 0.000 1.152 7 A CA 1.589 53.632 52.037 0.009 0.000 0.716 7 A CB -0.363 18.638 19.000 0.001 0.000 0.794 7 A HN 0.540 nan 8.150 nan 0.000 0.465 8 K N -1.330 119.117 120.400 0.080 0.000 2.155 8 K HA -0.082 4.238 4.320 0.000 0.000 0.203 8 K C 1.459 178.220 176.600 0.268 0.000 1.052 8 K CA 1.308 57.692 56.287 0.162 0.000 0.948 8 K CB -0.208 32.410 32.500 0.197 0.000 0.728 8 K HN 0.714 nan 8.250 nan 0.000 0.448 9 Y N -0.136 120.148 120.300 -0.026 0.000 2.314 9 Y HA -0.049 4.501 4.550 0.000 0.000 0.294 9 Y C 2.118 178.000 175.900 -0.031 0.000 1.119 9 Y CA 0.177 58.256 58.100 -0.034 0.000 1.179 9 Y CB 0.173 38.614 38.460 -0.031 0.000 1.025 9 Y HN -0.036 nan 8.280 nan 0.000 0.541 10 I N -0.284 120.373 120.570 0.145 0.000 2.252 10 I HA -0.228 3.942 4.170 0.000 0.000 0.245 10 I C 2.640 178.784 176.117 0.045 0.000 1.102 10 I CA 1.407 62.748 61.300 0.069 0.000 1.385 10 I CB -0.713 37.314 38.000 0.046 0.000 1.064 10 I HN 0.246 nan 8.210 nan 0.000 0.414 11 G N 0.428 109.258 108.800 0.050 0.000 2.450 11 G HA2 -0.240 3.720 3.960 0.000 0.000 0.220 11 G HA3 -0.240 3.720 3.960 0.000 0.000 0.220 11 G C 1.773 176.684 174.900 0.017 0.000 1.130 11 G CA 0.855 45.974 45.100 0.033 0.000 0.760 11 G HN 0.503 nan 8.290 nan 0.000 0.557 12 A N 0.457 123.279 122.820 0.004 0.000 1.970 12 A HA 0.323 4.643 4.320 0.000 0.000 0.216 12 A C 2.595 180.150 177.584 -0.049 0.000 1.170 12 A CA 1.695 53.704 52.037 -0.048 0.000 0.645 12 A CB -0.547 18.378 19.000 -0.126 0.000 0.816 12 A HN 0.436 nan 8.150 nan 0.000 0.447 13 G N -0.184 108.599 108.800 -0.028 0.000 2.408 13 G HA2 -0.034 3.926 3.960 0.000 0.000 0.215 13 G HA3 -0.034 3.926 3.960 0.000 0.000 0.215 13 G C 1.351 176.249 174.900 -0.003 0.000 1.156 13 G CA 0.852 45.940 45.100 -0.020 0.000 0.793 13 G HN 0.357 nan 8.290 nan 0.000 0.535 14 I N 1.707 122.281 120.570 0.005 0.000 2.493 14 I HA -0.080 4.090 4.170 0.000 0.000 0.254 14 I C 2.512 178.636 176.117 0.013 0.000 1.160 14 I CA 0.903 62.209 61.300 0.010 0.000 1.445 14 I CB -0.667 37.341 38.000 0.013 0.000 1.086 14 I HN 0.090 nan 8.210 nan 0.000 0.433 15 S N 0.683 116.391 115.700 0.013 0.000 2.447 15 S HA -0.092 4.378 4.470 0.000 0.000 0.233 15 S C 1.872 176.489 174.600 0.028 0.000 1.006 15 S CA 1.426 59.640 58.200 0.023 0.000 0.957 15 S CB -0.266 62.951 63.200 0.028 0.000 0.773 15 S HN 0.548 nan 8.310 nan 0.000 0.507 16 T N 1.367 115.933 114.554 0.019 0.000 3.055 16 T HA 0.156 4.506 4.350 0.000 0.000 0.265 16 T C 1.511 176.225 174.700 0.023 0.000 1.111 16 T CA 0.401 62.515 62.100 0.023 0.000 1.118 16 T CB -0.336 68.538 68.868 0.010 0.000 0.909 16 T HN 0.276 nan 8.240 nan 0.000 0.501 17 I N 2.149 122.731 120.570 0.020 0.000 2.493 17 I HA 0.040 4.210 4.170 0.000 0.000 0.254 17 I C 2.694 178.825 176.117 0.023 0.000 1.160 17 I CA 0.839 62.150 61.300 0.019 0.000 1.445 17 I CB -0.646 37.363 38.000 0.015 0.000 1.086 17 I HN 0.320 nan 8.210 nan 0.000 0.433 18 G N 0.406 109.222 108.800 0.028 0.000 2.470 18 G HA2 -0.160 3.800 3.960 0.000 0.000 0.220 18 G HA3 -0.160 3.800 3.960 0.000 0.000 0.220 18 G C 1.652 176.573 174.900 0.034 0.000 1.121 18 G CA 0.340 45.459 45.100 0.032 0.000 0.766 18 G HN 0.338 nan 8.290 nan 0.000 0.553 19 L N -0.172 121.072 121.223 0.035 0.000 2.291 19 L HA 0.116 4.456 4.340 0.000 0.000 0.214 19 L C 2.630 179.519 176.870 0.031 0.000 1.120 19 L CA 0.089 54.950 54.840 0.035 0.000 0.799 19 L CB -0.223 41.859 42.059 0.038 0.000 0.925 19 L HN 0.229 nan 8.230 nan 0.000 0.446 20 L N -0.130 121.109 121.223 0.027 0.000 2.081 20 L HA -0.196 4.144 4.340 0.000 0.000 0.212 20 L C 2.339 179.225 176.870 0.027 0.000 1.080 20 L CA 1.734 56.589 54.840 0.025 0.000 0.754 20 L CB -0.449 41.623 42.059 0.021 0.000 0.893 20 L HN 0.275 nan 8.230 nan 0.000 0.433 21 G N -1.448 107.369 108.800 0.028 0.000 2.394 21 G HA2 -0.194 3.766 3.960 0.000 0.000 0.215 21 G HA3 -0.194 3.766 3.960 0.000 0.000 0.215 21 G C 1.577 176.497 174.900 0.034 0.000 1.165 21 G CA 0.565 45.682 45.100 0.029 0.000 0.784 21 G HN 0.539 nan 8.290 nan 0.000 0.535 22 A N 0.736 123.577 122.820 0.034 0.000 1.968 22 A HA 0.261 4.581 4.320 0.000 0.000 0.217 22 A C 2.612 180.227 177.584 0.052 0.000 1.169 22 A CA 1.824 53.883 52.037 0.037 0.000 0.638 22 A CB -0.781 18.234 19.000 0.026 0.000 0.812 22 A HN 0.455 nan 8.150 nan 0.000 0.446 23 G N 0.112 108.939 108.800 0.046 0.000 2.404 23 G HA2 -0.164 3.797 3.960 0.000 0.000 0.215 23 G HA3 -0.164 3.797 3.960 0.000 0.000 0.215 23 G C 1.514 176.443 174.900 0.049 0.000 1.174 23 G CA 1.111 46.239 45.100 0.046 0.000 0.780 23 G HN 0.446 nan 8.290 nan 0.000 0.537 24 I N 1.228 121.824 120.570 0.044 0.000 2.315 24 I HA -0.037 4.133 4.170 0.000 0.000 0.248 24 I C 3.055 179.209 176.117 0.061 0.000 1.117 24 I CA 0.779 62.106 61.300 0.045 0.000 1.404 24 I CB -0.340 37.682 38.000 0.035 0.000 1.071 24 I HN 0.250 nan 8.210 nan 0.000 0.419 25 G N 1.731 110.569 108.800 0.063 0.000 2.491 25 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 25 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 25 G C 1.534 176.506 174.900 0.120 0.000 1.180 25 G CA 0.732 45.877 45.100 0.074 0.000 0.774 25 G HN 0.179 nan 8.290 nan 0.000 0.562 26 I N 2.120 122.784 120.570 0.156 0.000 2.163 26 I HA -0.175 3.995 4.170 0.000 0.000 0.243 26 I C 3.323 179.589 176.117 0.248 0.000 1.085 26 I CA 1.135 62.592 61.300 0.263 0.000 1.347 26 I CB -1.601 36.562 38.000 0.272 0.000 1.044 26 I HN 0.273 nan 8.210 nan 0.000 0.408 27 A N 1.239 124.144 122.820 0.141 0.000 1.892 27 A HA -0.229 4.091 4.320 0.000 0.000 0.218 27 A C 2.443 180.114 177.584 0.144 0.000 1.188 27 A CA 1.911 54.020 52.037 0.119 0.000 0.631 27 A CB -0.970 18.070 19.000 0.067 0.000 0.822 27 A HN 0.404 nan 8.150 nan 0.000 0.447 28 I N -0.571 120.067 120.570 0.114 0.000 2.163 28 I HA -0.249 3.921 4.170 0.000 0.000 0.243 28 I C 2.383 178.554 176.117 0.091 0.000 1.085 28 I CA 1.473 62.825 61.300 0.087 0.000 1.347 28 I CB -0.301 37.737 38.000 0.063 0.000 1.044 28 I HN 0.194 nan 8.210 nan 0.000 0.408 29 V N 0.176 120.158 119.914 0.114 0.000 2.358 29 V HA -0.276 3.844 4.120 0.000 0.000 0.246 29 V C 2.194 178.295 176.094 0.011 0.000 1.047 29 V CA 1.886 64.217 62.300 0.052 0.000 1.035 29 V CB -0.668 31.184 31.823 0.048 0.000 0.658 29 V HN 0.236 nan 8.190 nan 0.000 0.452 30 F N 0.630 120.590 119.950 0.017 0.000 2.186 30 F HA -0.052 4.475 4.527 0.000 0.000 0.299 30 F C 2.396 178.208 175.800 0.021 0.000 1.090 30 F CA 1.244 59.251 58.000 0.011 0.000 1.307 30 F CB -0.658 38.342 39.000 0.001 0.000 1.019 30 F HN 0.074 nan 8.300 nan 0.000 0.489 31 A N -0.111 122.819 122.820 0.183 0.000 1.902 31 A HA -0.102 4.219 4.320 0.000 0.000 0.217 31 A C 2.366 179.989 177.584 0.065 0.000 1.181 31 A CA 1.759 53.861 52.037 0.109 0.000 0.623 31 A CB -1.271 17.779 19.000 0.084 0.000 0.818 31 A HN 0.295 nan 8.150 nan 0.000 0.443 32 A N -0.470 122.376 122.820 0.043 0.000 2.014 32 A HA 0.058 4.378 4.320 0.000 0.000 0.218 32 A C 2.082 179.664 177.584 -0.004 0.000 1.163 32 A CA 1.311 53.357 52.037 0.015 0.000 0.652 32 A CB -0.437 18.566 19.000 0.005 0.000 0.808 32 A HN 0.575 nan 8.150 nan 0.000 0.449 33 L N 0.879 122.085 121.223 -0.028 0.000 2.056 33 L HA -0.132 4.208 4.340 0.000 0.000 0.207 33 L C 2.287 179.165 176.870 0.014 0.000 1.078 33 L CA 2.606 57.414 54.840 -0.053 0.000 0.749 33 L CB -0.707 41.237 42.059 -0.191 0.000 0.901 33 L HN 0.636 nan 8.230 nan 0.000 0.433 34 I N -2.610 117.989 120.570 0.049 0.000 2.500 34 I HA -0.147 4.024 4.170 0.000 0.000 0.252 34 I C 1.982 178.123 176.117 0.040 0.000 1.142 34 I CA 0.980 62.316 61.300 0.062 0.000 1.451 34 I CB -0.721 37.331 38.000 0.087 0.000 1.093 34 I HN 0.194 nan 8.210 nan 0.000 0.430 35 N N 2.101 120.822 118.700 0.034 0.000 2.270 35 N HA -0.052 4.688 4.740 0.000 0.000 0.181 35 N C 1.990 177.510 175.510 0.018 0.000 1.016 35 N CA 1.610 54.675 53.050 0.025 0.000 0.870 35 N CB -0.356 38.145 38.487 0.023 0.000 0.979 35 N HN 0.580 nan 8.380 nan 0.000 0.431 36 G N 0.039 108.847 108.800 0.014 0.000 2.448 36 G HA2 -0.096 3.864 3.960 0.000 0.000 0.218 36 G HA3 -0.096 3.864 3.960 0.000 0.000 0.218 36 G C 1.490 176.398 174.900 0.013 0.000 1.135 36 G CA 0.320 45.425 45.100 0.010 0.000 0.784 36 G HN 0.192 nan 8.290 nan 0.000 0.543 37 V N 1.133 121.058 119.914 0.019 0.000 3.406 37 V HA -0.018 4.103 4.120 0.000 0.000 0.263 37 V C 2.405 178.508 176.094 0.016 0.000 1.172 37 V CA 1.359 63.671 62.300 0.020 0.000 1.140 37 V CB 0.325 32.165 31.823 0.029 0.000 0.784 37 V HN 0.302 nan 8.190 nan 0.000 0.467 38 S N 0.344 116.054 115.700 0.016 0.000 2.603 38 S HA -0.009 4.461 4.470 0.000 0.000 0.229 38 S C 1.767 176.373 174.600 0.010 0.000 0.972 38 S CA 0.635 58.843 58.200 0.013 0.000 0.935 38 S CB -0.109 63.100 63.200 0.015 0.000 0.769 38 S HN 0.536 nan 8.310 nan 0.000 0.536 39 R N 0.505 121.010 120.500 0.009 0.000 2.453 39 R HA 0.297 4.638 4.340 0.000 0.000 0.233 39 R C 0.238 176.541 176.300 0.006 0.000 0.895 39 R CA -0.188 55.916 56.100 0.007 0.000 1.028 39 R CB 0.156 30.460 30.300 0.007 0.000 1.255 39 R HN 0.119 nan 8.270 nan 0.000 0.571 40 N N 0.088 118.793 118.700 0.007 0.000 5.925 40 N HA -0.157 4.583 4.740 0.000 0.000 0.361 40 N C -2.405 173.108 175.510 0.005 0.000 0.922 40 N CA 1.247 54.300 53.050 0.006 0.000 1.177 40 N CB -1.045 37.444 38.487 0.003 0.000 0.806 40 N HN 0.058 nan 8.380 nan 0.000 0.456 41 P HA 0.283 nan 4.420 nan 0.000 0.240 41 P C -0.742 176.559 177.300 0.003 0.000 1.854 41 P CA 0.094 63.195 63.100 0.002 0.000 1.081 41 P CB -0.502 31.198 31.700 0.000 0.000 1.646 42 S N -1.188 114.517 115.700 0.008 0.000 2.499 42 S HA 0.210 4.681 4.470 0.000 0.000 0.238 42 S C 0.934 175.548 174.600 0.023 0.000 1.205 42 S CA -0.503 57.705 58.200 0.013 0.000 1.203 42 S CB -0.424 62.784 63.200 0.014 0.000 0.954 42 S HN 0.019 nan 8.310 nan 0.000 0.484 43 I N 1.317 121.895 120.570 0.013 0.000 2.162 43 I HA 0.210 4.380 4.170 0.000 0.000 0.238 43 I C 0.776 176.900 176.117 0.011 0.000 1.076 43 I CA 1.345 62.652 61.300 0.012 0.000 1.353 43 I CB 0.048 38.030 38.000 -0.029 0.000 1.063 43 I HN 0.189 nan 8.210 nan 0.000 0.408 44 K N 2.060 122.451 120.400 -0.016 0.000 2.292 44 K HA 0.230 4.550 4.320 0.000 0.000 0.290 44 K C -0.579 176.032 176.600 0.020 0.000 1.083 44 K CA 0.174 56.454 56.287 -0.012 0.000 0.918 44 K CB -0.358 32.123 32.500 -0.032 0.000 1.089 44 K HN 0.456 nan 8.250 nan 0.000 0.473 45 D N 1.878 122.308 120.400 0.050 0.000 10.332 45 D HA -0.211 4.429 4.640 0.000 0.000 0.355 45 D C 0.161 176.490 176.300 0.049 0.000 3.041 45 D CA 1.359 55.388 54.000 0.048 0.000 2.465 45 D CB -0.607 40.209 40.800 0.027 0.000 1.204 45 D HN 0.673 nan 8.370 nan 0.000 1.002 46 T N -1.832 112.743 114.554 0.034 0.000 12.996 46 T HA -0.346 4.004 4.350 0.000 0.000 0.419 46 T C 1.518 176.232 174.700 0.025 0.000 1.441 46 T CA 3.179 65.293 62.100 0.024 0.000 2.368 46 T CB -1.527 67.352 68.868 0.018 0.000 2.821 46 T HN 0.569 nan 8.240 nan 0.000 0.685 47 V N 0.336 120.275 119.914 0.042 0.000 2.436 47 V HA 0.232 4.352 4.120 0.000 0.000 0.240 47 V C 1.778 177.893 176.094 0.035 0.000 1.040 47 V CA 1.910 64.229 62.300 0.030 0.000 1.052 47 V CB -0.648 31.197 31.823 0.037 0.000 0.707 47 V HN 0.458 nan 8.190 nan 0.000 0.469 48 F N 1.811 121.726 119.950 -0.059 0.000 2.216 48 F HA -0.044 4.483 4.527 0.000 0.000 0.300 48 F C -0.113 175.653 175.800 -0.057 0.000 1.085 48 F CA 1.441 59.397 58.000 -0.074 0.000 1.326 48 F CB -1.357 37.612 39.000 -0.052 0.000 1.027 48 F HN 0.228 nan 8.300 nan 0.000 0.497 49 P HA -0.248 nan 4.420 nan 0.000 0.215 49 P C 1.744 178.980 177.300 -0.107 0.000 1.163 49 P CA 2.146 65.229 63.100 -0.028 0.000 0.894 49 P CB -0.219 31.489 31.700 0.014 0.000 0.791 50 M N -1.859 117.682 119.600 -0.099 0.000 2.549 50 M HA 0.001 4.481 4.480 0.000 0.000 0.260 50 M C 1.802 178.002 176.300 -0.166 0.000 1.076 50 M CA 1.345 56.584 55.300 -0.102 0.000 1.090 50 M CB -0.439 32.119 32.600 -0.069 0.000 1.418 50 M HN -0.082 nan 8.290 nan 0.000 0.486 51 A N 0.131 122.770 122.820 -0.303 0.000 2.115 51 A HA 0.205 4.526 4.320 0.000 0.000 0.211 51 A C 1.926 179.241 177.584 -0.448 0.000 1.169 51 A CA 0.241 52.005 52.037 -0.454 0.000 0.787 51 A CB -0.193 18.398 19.000 -0.682 0.000 0.858 51 A HN 0.426 nan 8.150 nan 0.000 0.474 52 I N -0.853 119.487 120.570 -0.382 0.000 2.703 52 I HA -0.047 4.123 4.170 0.000 0.000 0.259 52 I C 2.277 178.425 176.117 0.051 0.000 1.151 52 I CA 0.536 61.788 61.300 -0.080 0.000 1.470 52 I CB -0.121 37.825 38.000 -0.089 0.000 1.112 52 I HN 0.302 nan 8.210 nan 0.000 0.437 53 L N 0.994 122.191 121.223 -0.043 0.000 2.083 53 L HA -0.121 4.219 4.340 0.000 0.000 0.209 53 L C 2.410 179.265 176.870 -0.025 0.000 1.083 53 L CA 1.787 56.610 54.840 -0.028 0.000 0.752 53 L CB -0.477 41.557 42.059 -0.041 0.000 0.899 53 L HN 0.257 nan 8.230 nan 0.000 0.433 54 G N -0.985 107.796 108.800 -0.030 0.000 2.403 54 G HA2 -0.328 3.632 3.960 0.000 0.000 0.216 54 G HA3 -0.328 3.632 3.960 0.000 0.000 0.216 54 G C 1.392 176.320 174.900 0.046 0.000 1.154 54 G CA 0.644 45.737 45.100 -0.011 0.000 0.784 54 G HN 0.464 nan 8.290 nan 0.000 0.538 55 F N 2.514 122.444 119.950 -0.033 0.000 2.146 55 F HA 0.167 4.694 4.527 0.000 0.000 0.298 55 F C 2.647 178.463 175.800 0.026 0.000 1.096 55 F CA 1.171 59.203 58.000 0.052 0.000 1.275 55 F CB -0.393 38.701 39.000 0.156 0.000 1.008 55 F HN 0.209 nan 8.300 nan 0.000 0.480 56 A N 1.173 123.791 122.820 -0.336 0.000 1.877 56 A HA -0.138 4.182 4.320 0.000 0.000 0.216 56 A C 2.271 179.675 177.584 -0.299 0.000 1.186 56 A CA 1.924 53.712 52.037 -0.415 0.000 0.620 56 A CB -1.339 17.571 19.000 -0.150 0.000 0.822 56 A HN 0.504 nan 8.150 nan 0.000 0.443 57 L N -0.726 120.401 121.223 -0.159 0.000 2.456 57 L HA -0.045 4.295 4.340 0.000 0.000 0.224 57 L C 2.484 179.303 176.870 -0.085 0.000 1.148 57 L CA 1.136 55.920 54.840 -0.093 0.000 0.825 57 L CB -0.141 41.891 42.059 -0.045 0.000 0.937 57 L HN 0.448 nan 8.230 nan 0.000 0.450 58 S N -1.189 114.438 115.700 -0.122 0.000 2.502 58 S HA -0.001 4.470 4.470 0.000 0.000 0.215 58 S C 1.661 176.190 174.600 -0.118 0.000 1.009 58 S CA 0.019 58.176 58.200 -0.072 0.000 0.908 58 S CB 0.232 63.431 63.200 -0.002 0.000 0.801 58 S HN 0.328 nan 8.310 nan 0.000 0.505 59 E N 0.399 120.428 120.200 -0.285 0.000 2.474 59 E HA 0.219 4.569 4.350 0.000 0.000 0.194 59 E C 1.605 178.074 176.600 -0.217 0.000 1.041 59 E CA 0.308 56.538 56.400 -0.283 0.000 0.874 59 E CB 0.199 29.576 29.700 -0.539 0.000 0.914 59 E HN 0.535 nan 8.360 nan 0.000 0.498 60 A N 0.266 122.971 122.820 -0.192 0.000 2.066 60 A HA -0.091 4.230 4.320 0.000 0.000 0.218 60 A C 2.183 179.765 177.584 -0.003 0.000 1.157 60 A CA 1.249 53.198 52.037 -0.146 0.000 0.670 60 A CB -0.381 18.564 19.000 -0.091 0.000 0.804 60 A HN 0.144 nan 8.150 nan 0.000 0.453 61 T N -0.181 114.386 114.554 0.022 0.000 2.674 61 T HA -0.057 4.293 4.350 0.000 0.000 0.265 61 T C 2.016 176.755 174.700 0.065 0.000 1.039 61 T CA 1.531 63.678 62.100 0.077 0.000 1.150 61 T CB -0.606 68.286 68.868 0.040 0.000 0.864 61 T HN 0.553 nan 8.240 nan 0.000 0.427 62 G N 1.020 109.822 108.800 0.004 0.000 2.408 62 G HA2 -0.089 3.871 3.960 0.000 0.000 0.217 62 G HA3 -0.089 3.871 3.960 0.000 0.000 0.217 62 G C 1.514 176.407 174.900 -0.012 0.000 1.150 62 G CA 0.387 45.489 45.100 0.003 0.000 0.776 62 G HN 0.424 nan 8.290 nan 0.000 0.542 63 L N -0.959 120.213 121.223 -0.086 0.000 2.109 63 L HA 0.137 4.478 4.340 0.000 0.000 0.207 63 L C 2.539 179.338 176.870 -0.119 0.000 1.086 63 L CA 0.653 55.397 54.840 -0.160 0.000 0.760 63 L CB -0.297 41.586 42.059 -0.293 0.000 0.910 63 L HN 0.176 nan 8.230 nan 0.000 0.437 64 F N -1.950 117.985 119.950 -0.025 0.000 2.604 64 F HA -0.180 4.347 4.527 0.000 0.000 0.298 64 F C 2.398 178.201 175.800 0.005 0.000 1.131 64 F CA 0.167 58.160 58.000 -0.012 0.000 1.457 64 F CB 0.048 39.039 39.000 -0.016 0.000 1.095 64 F HN 0.194 nan 8.300 nan 0.000 0.574 65 C N -0.724 118.683 119.300 0.178 0.000 2.525 65 C HA 0.112 4.572 4.460 0.000 0.000 0.291 65 C C 2.486 177.546 174.990 0.118 0.000 1.351 65 C CA 0.013 59.105 59.018 0.125 0.000 1.771 65 C CB -0.864 26.931 27.740 0.091 0.000 2.177 65 C HN 0.427 nan 8.230 nan 0.000 0.510 66 L N 0.551 121.841 121.223 0.111 0.000 2.291 66 L HA 0.073 4.413 4.340 0.000 0.000 0.214 66 L C 2.197 179.200 176.870 0.221 0.000 1.120 66 L CA 1.526 56.466 54.840 0.167 0.000 0.799 66 L CB -0.533 41.589 42.059 0.105 0.000 0.925 66 L HN 0.341 nan 8.230 nan 0.000 0.446 67 M N -2.141 117.541 119.600 0.136 0.000 2.200 67 M HA -0.137 4.343 4.480 0.000 0.000 0.265 67 M C 1.826 178.224 176.300 0.164 0.000 1.066 67 M CA 1.257 56.639 55.300 0.137 0.000 1.127 67 M CB 0.092 32.758 32.600 0.109 0.000 1.379 67 M HN 0.095 nan 8.290 nan 0.000 0.420 68 V N -0.295 119.705 119.914 0.142 0.000 2.548 68 V HA -0.177 3.943 4.120 0.000 0.000 0.249 68 V C 2.425 178.573 176.094 0.090 0.000 1.055 68 V CA 1.775 64.137 62.300 0.104 0.000 1.065 68 V CB -0.925 30.945 31.823 0.079 0.000 0.681 68 V HN 0.682 nan 8.190 nan 0.000 0.462 69 S N -0.149 115.615 115.700 0.106 0.000 2.371 69 S HA -0.101 4.369 4.470 0.000 0.000 0.224 69 S C 1.882 176.472 174.600 -0.017 0.000 1.029 69 S CA 1.104 59.326 58.200 0.036 0.000 0.978 69 S CB -0.645 62.570 63.200 0.025 0.000 0.833 69 S HN 0.432 nan 8.310 nan 0.000 0.466 70 F N 0.965 120.912 119.950 -0.005 0.000 2.407 70 F HA 0.293 4.820 4.527 0.000 0.000 0.299 70 F C 1.961 177.760 175.800 -0.002 0.000 1.097 70 F CA 0.228 58.221 58.000 -0.012 0.000 1.422 70 F CB -0.287 38.707 39.000 -0.010 0.000 1.067 70 F HN 0.215 nan 8.300 nan 0.000 0.539 71 L N -0.489 120.833 121.223 0.164 0.000 2.056 71 L HA -0.123 4.217 4.340 0.000 0.000 0.207 71 L C 1.717 178.622 176.870 0.059 0.000 1.078 71 L CA 1.649 56.550 54.840 0.102 0.000 0.749 71 L CB -0.394 41.718 42.059 0.088 0.000 0.901 71 L HN 0.066 nan 8.230 nan 0.000 0.433 72 L N -0.735 120.509 121.223 0.034 0.000 2.611 72 L HA 0.284 4.625 4.340 0.000 0.000 0.229 72 L C 0.102 176.950 176.870 -0.035 0.000 1.137 72 L CA -0.003 54.847 54.840 0.017 0.000 0.901 72 L CB -0.368 41.704 42.059 0.022 0.000 1.098 72 L HN 0.159 nan 8.230 nan 0.000 0.456 73 L N 0.000 121.168 121.223 -0.092 0.000 2.949 73 L HA 0.000 4.340 4.340 0.000 0.000 0.249 73 L CA 0.000 nan 54.840 nan 0.000 0.813 73 L CB 0.000 nan 42.059 nan 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502