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 1odb_1_C DATA FIRST_RESID 0 DATA SEQUENCE STKLEEHLEG IVNIFHQYSV RKGHFDTLSK GELKQLLTKE LANTIKNIKD DATA SEQUENCE KAVIDEIFQG LDANQDEQVD FQEFISLVAI ALKAAHYHTH K 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 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.588 174.600 -0.020 0.000 1.055 0 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 0 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 1 T N 0.305 114.847 114.554 -0.019 0.000 2.847 1 T HA 0.683 5.033 4.350 0.000 0.000 0.279 1 T C 1.421 176.091 174.700 -0.051 0.000 0.984 1 T CA 0.606 62.692 62.100 -0.022 0.000 0.988 1 T CB 1.142 70.007 68.868 -0.006 0.000 1.040 1 T HN 0.472 nan 8.240 nan 0.000 0.528 2 K N 0.288 120.654 120.400 -0.057 0.000 2.057 2 K HA 0.054 4.375 4.320 0.000 0.000 0.207 2 K C 2.284 178.794 176.600 -0.150 0.000 1.049 2 K CA 1.598 57.806 56.287 -0.131 0.000 0.931 2 K CB -1.418 31.045 32.500 -0.061 0.000 0.714 2 K HN 0.698 nan 8.250 nan 0.000 0.440 3 L N 0.337 121.563 121.223 0.005 0.000 2.012 3 L HA -0.240 4.100 4.340 0.000 0.000 0.210 3 L C 2.671 179.573 176.870 0.053 0.000 1.073 3 L CA 2.138 57.031 54.840 0.089 0.000 0.748 3 L CB -0.293 41.810 42.059 0.073 0.000 0.891 3 L HN 0.566 nan 8.230 nan 0.000 0.431 4 E N -0.357 119.850 120.200 0.011 0.000 2.110 4 E HA -0.260 4.090 4.350 0.000 0.000 0.193 4 E C 1.987 178.586 176.600 -0.002 0.000 0.988 4 E CA 1.397 57.804 56.400 0.013 0.000 0.804 4 E CB 0.041 29.743 29.700 0.003 0.000 0.745 4 E HN 0.547 nan 8.360 nan 0.000 0.458 5 E N -0.241 119.919 120.200 -0.068 0.000 2.077 5 E HA -0.188 4.163 4.350 0.000 0.000 0.193 5 E C 2.042 178.611 176.600 -0.051 0.000 0.989 5 E CA 0.895 57.240 56.400 -0.093 0.000 0.800 5 E CB -0.042 29.549 29.700 -0.182 0.000 0.746 5 E HN 0.365 nan 8.360 nan 0.000 0.452 6 H N 0.459 119.555 119.070 0.043 0.000 2.353 6 H HA -0.102 4.454 4.556 0.000 0.000 0.300 6 H C 2.305 177.672 175.328 0.065 0.000 1.090 6 H CA 1.019 57.098 56.048 0.052 0.000 1.327 6 H CB -0.275 29.513 29.762 0.043 0.000 1.383 6 H HN 0.167 nan 8.280 nan 0.000 0.508 7 L N 0.322 121.649 121.223 0.174 0.000 2.027 7 L HA -0.140 4.200 4.340 0.000 0.000 0.206 7 L C 2.636 179.580 176.870 0.123 0.000 1.074 7 L CA 1.339 56.262 54.840 0.139 0.000 0.745 7 L CB -0.405 41.716 42.059 0.102 0.000 0.898 7 L HN 0.250 nan 8.230 nan 0.000 0.433 8 E N 0.437 120.688 120.200 0.085 0.000 2.077 8 E HA -0.196 4.154 4.350 0.000 0.000 0.193 8 E C 2.194 178.849 176.600 0.092 0.000 0.989 8 E CA 1.192 57.632 56.400 0.066 0.000 0.800 8 E CB -0.171 29.554 29.700 0.042 0.000 0.746 8 E HN 0.453 nan 8.360 nan 0.000 0.452 9 G N 1.165 110.032 108.800 0.112 0.000 2.442 9 G HA2 -0.254 3.706 3.960 0.000 0.000 0.219 9 G HA3 -0.254 3.706 3.960 0.000 0.000 0.219 9 G C 1.571 176.573 174.900 0.169 0.000 1.141 9 G CA 0.932 46.113 45.100 0.135 0.000 0.763 9 G HN 0.263 nan 8.290 nan 0.000 0.554 10 I N 0.292 120.981 120.570 0.198 0.000 2.226 10 I HA -0.162 4.008 4.170 0.000 0.000 0.245 10 I C 2.774 179.074 176.117 0.305 0.000 1.100 10 I CA 0.501 61.963 61.300 0.270 0.000 1.374 10 I CB -0.203 37.961 38.000 0.273 0.000 1.057 10 I HN 0.036 nan 8.210 nan 0.000 0.413 11 V N 1.126 121.161 119.914 0.202 0.000 2.295 11 V HA -0.284 3.836 4.120 0.000 0.000 0.246 11 V C 2.175 178.259 176.094 -0.017 0.000 1.049 11 V CA 1.939 64.243 62.300 0.007 0.000 1.024 11 V CB -0.875 30.844 31.823 -0.174 0.000 0.648 11 V HN 0.450 nan 8.190 nan 0.000 0.447 12 N N 0.206 118.961 118.700 0.092 0.000 2.069 12 N HA -0.121 4.619 4.740 0.000 0.000 0.191 12 N C 1.732 177.339 175.510 0.162 0.000 1.031 12 N CA 1.675 54.813 53.050 0.146 0.000 0.852 12 N CB -0.379 38.184 38.487 0.126 0.000 1.018 12 N HN 0.444 nan 8.380 nan 0.000 0.423 13 I N -0.110 120.571 120.570 0.185 0.000 2.315 13 I HA -0.215 3.955 4.170 0.000 0.000 0.248 13 I C 2.029 178.297 176.117 0.252 0.000 1.117 13 I CA 0.509 61.944 61.300 0.225 0.000 1.404 13 I CB -0.203 37.955 38.000 0.263 0.000 1.071 13 I HN -0.007 nan 8.210 nan 0.000 0.419 14 F N 1.472 121.419 119.950 -0.005 0.000 2.091 14 F HA -0.317 4.210 4.527 0.000 0.000 0.299 14 F C 2.463 178.249 175.800 -0.023 0.000 1.103 14 F CA 2.055 59.919 58.000 -0.225 0.000 1.228 14 F CB -0.499 38.215 39.000 -0.476 0.000 0.984 14 F HN 0.115 nan 8.300 nan 0.000 0.477 15 H N -0.574 118.565 119.070 0.115 0.000 2.423 15 H HA -0.158 4.398 4.556 0.000 0.000 0.297 15 H C 2.266 177.553 175.328 -0.067 0.000 1.075 15 H CA 1.058 57.117 56.048 0.018 0.000 1.342 15 H CB -0.179 29.654 29.762 0.118 0.000 1.395 15 H HN 0.512 nan 8.280 nan 0.000 0.530 16 Q N 0.237 120.062 119.800 0.042 0.000 2.291 16 Q HA -0.182 4.158 4.340 0.000 0.000 0.206 16 Q C 0.827 176.603 176.000 -0.374 0.000 0.976 16 Q CA 1.497 57.202 55.803 -0.164 0.000 0.875 16 Q CB -0.104 28.503 28.738 -0.219 0.000 0.927 16 Q HN 0.584 nan 8.270 nan 0.000 0.450 17 Y N 1.001 121.251 120.300 -0.083 0.000 2.479 17 Y HA 0.060 4.610 4.550 0.000 0.000 0.283 17 Y C 2.890 178.686 175.900 -0.173 0.000 1.109 17 Y CA 0.804 58.834 58.100 -0.116 0.000 1.239 17 Y CB 0.271 38.658 38.460 -0.122 0.000 1.108 17 Y HN 0.324 nan 8.280 nan 0.000 0.548 18 S N 0.082 115.670 115.700 -0.186 0.000 2.406 18 S HA -0.131 4.339 4.470 0.000 0.000 0.228 18 S C 1.903 176.483 174.600 -0.032 0.000 1.020 18 S CA 1.146 59.199 58.200 -0.245 0.000 0.965 18 S CB -1.208 61.639 63.200 -0.588 0.000 0.798 18 S HN 0.274 nan 8.310 nan 0.000 0.488 19 V N -0.196 119.732 119.914 0.024 0.000 3.141 19 V HA 0.099 4.219 4.120 0.000 0.000 0.265 19 V C 2.374 178.498 176.094 0.050 0.000 1.126 19 V CA 0.978 63.330 62.300 0.087 0.000 1.141 19 V CB -1.121 30.733 31.823 0.052 0.000 0.743 19 V HN 0.366 nan 8.190 nan 0.000 0.492 20 R N 0.822 121.335 120.500 0.022 0.000 2.066 20 R HA 0.129 4.469 4.340 0.000 0.000 0.232 20 R C 0.598 176.915 176.300 0.028 0.000 1.131 20 R CA 1.122 57.231 56.100 0.014 0.000 0.955 20 R CB -0.056 30.255 30.300 0.018 0.000 0.851 20 R HN 0.476 nan 8.270 nan 0.000 0.432 21 K N -1.430 118.995 120.400 0.042 0.000 2.508 21 K HA 0.365 4.685 4.320 0.000 0.000 0.260 21 K C -0.237 176.402 176.600 0.065 0.000 0.949 21 K CA 0.012 56.325 56.287 0.044 0.000 0.834 21 K CB 2.430 34.951 32.500 0.035 0.000 1.365 21 K HN 0.170 nan 8.250 nan 0.000 0.437 22 G N 1.265 110.105 108.800 0.065 0.000 2.614 22 G HA2 -0.332 3.628 3.960 0.000 0.000 0.303 22 G HA3 -0.332 3.628 3.960 0.000 0.000 0.303 22 G C -0.461 174.514 174.900 0.126 0.000 1.270 22 G CA 0.097 45.250 45.100 0.090 0.000 0.988 22 G HN 0.759 nan 8.290 nan 0.000 0.551 23 H N 1.714 120.814 119.070 0.051 0.000 2.928 23 H HA 0.215 4.771 4.556 0.000 0.000 0.338 23 H C 1.806 177.147 175.328 0.022 0.000 1.047 23 H CA 0.722 56.796 56.048 0.043 0.000 1.435 23 H CB 0.159 29.917 29.762 -0.007 0.000 1.428 23 H HN 0.571 nan 8.280 nan 0.000 0.590 24 F N 2.749 122.704 119.950 0.009 0.000 2.502 24 F HA 0.029 4.556 4.527 0.000 0.000 0.298 24 F C 0.945 176.848 175.800 0.172 0.000 1.111 24 F CA 0.450 58.475 58.000 0.041 0.000 1.445 24 F CB 0.208 39.167 39.000 -0.069 0.000 1.081 24 F HN 0.361 nan 8.300 nan 0.000 0.558 25 D N 0.474 120.633 120.400 -0.401 0.000 2.440 25 D HA 0.144 4.784 4.640 0.000 0.000 0.216 25 D C 0.012 176.370 176.300 0.096 0.000 1.150 25 D CA 0.481 54.352 54.000 -0.215 0.000 0.832 25 D CB 0.420 40.909 40.800 -0.518 0.000 0.992 25 D HN 0.398 nan 8.370 nan 0.000 0.502 26 T N -2.434 112.138 114.554 0.030 0.000 2.896 26 T HA 0.633 4.983 4.350 0.000 0.000 0.297 26 T C -0.422 174.267 174.700 -0.017 0.000 1.108 26 T CA -0.888 61.241 62.100 0.048 0.000 1.004 26 T CB 1.531 70.368 68.868 -0.052 0.000 1.159 26 T HN -0.091 nan 8.240 nan 0.000 0.499 27 L N 3.012 124.247 121.223 0.019 0.000 2.265 27 L HA 0.506 4.846 4.340 0.000 0.000 0.289 27 L C 1.092 178.062 176.870 0.165 0.000 1.033 27 L CA -0.889 53.970 54.840 0.031 0.000 0.814 27 L CB 1.499 43.575 42.059 0.029 0.000 1.203 27 L HN 1.000 nan 8.230 nan 0.000 0.423 28 S N 1.695 117.473 115.700 0.131 0.000 2.596 28 S HA 0.210 4.680 4.470 0.000 0.000 0.260 28 S C 1.355 176.027 174.600 0.120 0.000 1.336 28 S CA 0.100 58.383 58.200 0.139 0.000 0.993 28 S CB 0.999 64.227 63.200 0.047 0.000 0.923 28 S HN 0.654 nan 8.310 nan 0.000 0.567 29 K N 0.782 121.063 120.400 -0.199 0.000 2.147 29 K HA 0.078 4.398 4.320 0.000 0.000 0.205 29 K C 2.384 178.863 176.600 -0.203 0.000 1.049 29 K CA 1.739 57.686 56.287 -0.566 0.000 0.936 29 K CB -1.822 29.987 32.500 -1.151 0.000 0.722 29 K HN 0.883 nan 8.250 nan 0.000 0.446 30 G N 1.012 109.733 108.800 -0.131 0.000 2.418 30 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 30 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 30 G C 1.723 176.617 174.900 -0.011 0.000 1.158 30 G CA 1.023 46.087 45.100 -0.060 0.000 0.771 30 G HN 0.713 nan 8.290 nan 0.000 0.545 31 E N -0.426 119.786 120.200 0.019 0.000 2.107 31 E HA -0.025 4.326 4.350 0.000 0.000 0.191 31 E C 2.346 178.942 176.600 -0.008 0.000 0.982 31 E CA 0.439 56.871 56.400 0.054 0.000 0.809 31 E CB -0.118 29.619 29.700 0.061 0.000 0.756 31 E HN 0.332 nan 8.360 nan 0.000 0.459 32 L N 1.707 122.949 121.223 0.031 0.000 2.093 32 L HA -0.155 4.185 4.340 0.000 0.000 0.208 32 L C 2.185 179.043 176.870 -0.020 0.000 1.085 32 L CA 1.796 56.666 54.840 0.051 0.000 0.755 32 L CB -0.248 41.949 42.059 0.231 0.000 0.904 32 L HN -0.101 nan 8.230 nan 0.000 0.435 33 K N -0.858 119.527 120.400 -0.025 0.000 2.009 33 K HA -0.239 4.081 4.320 0.000 0.000 0.210 33 K C 2.109 178.660 176.600 -0.080 0.000 1.049 33 K CA 2.019 58.281 56.287 -0.042 0.000 0.929 33 K CB -0.215 32.259 32.500 -0.044 0.000 0.714 33 K HN 0.483 nan 8.250 nan 0.000 0.440 34 Q N 0.553 120.297 119.800 -0.093 0.000 2.061 34 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 34 Q C 2.293 178.062 176.000 -0.385 0.000 0.984 34 Q CA 1.767 57.504 55.803 -0.109 0.000 0.846 34 Q CB -0.197 28.585 28.738 0.074 0.000 0.902 34 Q HN 0.400 nan 8.270 nan 0.000 0.421 35 L N 0.498 121.259 121.223 -0.770 0.000 1.989 35 L HA -0.231 4.109 4.340 0.000 0.000 0.211 35 L C 2.131 178.794 176.870 -0.344 0.000 1.071 35 L CA 1.281 55.522 54.840 -0.998 0.000 0.749 35 L CB -0.169 41.460 42.059 -0.717 0.000 0.890 35 L HN 0.243 nan 8.230 nan 0.000 0.431 36 L N -0.635 120.483 121.223 -0.176 0.000 2.046 36 L HA -0.210 4.130 4.340 0.000 0.000 0.208 36 L C 2.663 179.498 176.870 -0.058 0.000 1.077 36 L CA 1.935 56.733 54.840 -0.070 0.000 0.747 36 L CB -0.967 41.075 42.059 -0.029 0.000 0.896 36 L HN 0.514 nan 8.230 nan 0.000 0.432 37 T N -3.386 111.129 114.554 -0.065 0.000 2.978 37 T HA -0.132 4.218 4.350 0.000 0.000 0.262 37 T C 1.845 176.536 174.700 -0.015 0.000 1.063 37 T CA 0.812 62.893 62.100 -0.031 0.000 1.140 37 T CB 0.046 68.901 68.868 -0.021 0.000 0.886 37 T HN 0.085 nan 8.240 nan 0.000 0.470 38 K N 0.745 121.134 120.400 -0.019 0.000 2.099 38 K HA 0.075 4.395 4.320 0.000 0.000 0.203 38 K C 2.287 178.911 176.600 0.040 0.000 1.047 38 K CA 0.791 57.099 56.287 0.034 0.000 0.963 38 K CB 0.195 32.759 32.500 0.106 0.000 0.759 38 K HN 0.114 nan 8.250 nan 0.000 0.451 39 E N -0.184 120.029 120.200 0.022 0.000 2.318 39 E HA -0.005 4.345 4.350 0.000 0.000 0.193 39 E C 0.434 177.054 176.600 0.033 0.000 0.998 39 E CA 0.443 56.876 56.400 0.054 0.000 0.859 39 E CB 0.434 30.185 29.700 0.086 0.000 0.812 39 E HN 0.130 nan 8.360 nan 0.000 0.492 40 L N -0.012 121.215 121.223 0.007 0.000 3.168 40 L HA 0.354 4.694 4.340 0.000 0.000 0.277 40 L C 1.369 178.232 176.870 -0.012 0.000 1.245 40 L CA -0.198 54.641 54.840 -0.002 0.000 1.035 40 L CB -0.071 41.983 42.059 -0.008 0.000 1.399 40 L HN -0.086 nan 8.230 nan 0.000 0.580 41 A N -0.204 122.612 122.820 -0.007 0.000 2.076 41 A HA -0.122 4.198 4.320 0.000 0.000 0.220 41 A C 1.590 179.162 177.584 -0.021 0.000 1.160 41 A CA 1.542 53.572 52.037 -0.011 0.000 0.653 41 A CB -0.270 18.728 19.000 -0.002 0.000 0.801 41 A HN 0.554 nan 8.150 nan 0.000 0.455 42 N N -1.598 117.084 118.700 -0.030 0.000 2.187 42 N HA 0.032 4.773 4.740 0.000 0.000 0.212 42 N C 0.511 175.971 175.510 -0.084 0.000 1.152 42 N CA 0.786 53.803 53.050 -0.056 0.000 0.872 42 N CB 0.685 39.138 38.487 -0.058 0.000 1.025 42 N HN 0.389 nan 8.380 nan 0.000 0.514 43 T N 0.247 114.766 114.554 -0.058 0.000 3.038 43 T HA 0.342 4.692 4.350 0.000 0.000 0.244 43 T C 0.913 175.588 174.700 -0.042 0.000 1.016 43 T CA 0.360 62.425 62.100 -0.057 0.000 1.098 43 T CB 1.022 69.869 68.868 -0.036 0.000 0.954 43 T HN 0.008 nan 8.240 nan 0.000 0.469 44 I N 1.707 122.257 120.570 -0.034 0.000 2.433 44 I HA 0.492 4.662 4.170 0.000 0.000 0.292 44 I C 0.295 176.398 176.117 -0.024 0.000 1.001 44 I CA -1.369 59.915 61.300 -0.027 0.000 1.119 44 I CB 1.382 39.366 38.000 -0.027 0.000 1.289 44 I HN -0.048 nan 8.210 nan 0.000 0.438 45 K N 3.099 123.487 120.400 -0.019 0.000 2.472 45 K HA 0.297 4.617 4.320 0.000 0.000 0.280 45 K C 0.804 177.397 176.600 -0.012 0.000 1.028 45 K CA 0.716 56.995 56.287 -0.014 0.000 1.045 45 K CB -1.070 nan 32.500 nan 0.000 0.902 45 K HN 1.139 nan 8.250 nan 0.000 0.478 46 N N 1.132 119.826 118.700 -0.010 0.000 2.714 46 N HA -0.159 4.581 4.740 0.000 0.000 0.253 46 N C 0.673 176.177 175.510 -0.008 0.000 1.024 46 N CA 1.070 54.115 53.050 -0.008 0.000 0.726 46 N CB -2.108 nan 38.487 nan 0.000 0.908 46 N HN 1.142 nan 8.380 nan 0.000 0.542 47 I N -1.839 118.725 120.570 -0.010 0.000 3.564 47 I HA 0.182 4.352 4.170 0.000 0.000 0.294 47 I C 2.353 178.464 176.117 -0.009 0.000 1.289 47 I CA 1.623 62.917 61.300 -0.010 0.000 1.325 47 I CB -0.094 37.898 38.000 -0.013 0.000 1.039 47 I HN 0.718 nan 8.210 nan 0.000 0.474 48 K N 0.431 120.827 120.400 -0.008 0.000 2.379 48 K HA 0.222 4.543 4.320 0.000 0.000 0.194 48 K C 0.659 177.255 176.600 -0.007 0.000 1.031 48 K CA 0.828 57.111 56.287 -0.007 0.000 1.037 48 K CB -1.510 nan 32.500 nan 0.000 0.824 48 K HN 0.533 nan 8.250 nan 0.000 0.516 49 D N 0.516 120.913 120.400 -0.006 0.000 2.414 49 D HA 0.435 5.075 4.640 0.000 0.000 0.242 49 D C 1.526 177.822 176.300 -0.007 0.000 1.129 49 D CA 0.303 54.300 54.000 -0.006 0.000 0.885 49 D CB 0.327 nan 40.800 nan 0.000 1.198 49 D HN 0.550 nan 8.370 nan 0.000 0.437 50 K N 0.328 120.723 120.400 -0.008 0.000 2.026 50 K HA 0.174 4.494 4.320 0.000 0.000 0.208 50 K C 2.671 179.266 176.600 -0.008 0.000 1.048 50 K CA 2.104 58.384 56.287 -0.012 0.000 0.929 50 K CB -1.032 31.459 32.500 -0.014 0.000 0.713 50 K HN 1.213 nan 8.250 nan 0.000 0.439 51 A N 0.629 123.446 122.820 -0.004 0.000 1.948 51 A HA -0.032 4.289 4.320 0.000 0.000 0.220 51 A C 2.576 180.163 177.584 0.005 0.000 1.177 51 A CA 1.934 53.971 52.037 0.000 0.000 0.636 51 A CB -0.548 18.451 19.000 -0.001 0.000 0.815 51 A HN 0.356 nan 8.150 nan 0.000 0.449 52 V N -0.458 119.457 119.914 0.002 0.000 2.453 52 V HA -0.200 3.921 4.120 0.000 0.000 0.247 52 V C 2.346 178.448 176.094 0.013 0.000 1.048 52 V CA 1.803 64.106 62.300 0.004 0.000 1.049 52 V CB -0.601 31.221 31.823 -0.001 0.000 0.672 52 V HN 0.547 nan 8.190 nan 0.000 0.457 53 I N 0.281 120.859 120.570 0.012 0.000 2.202 53 I HA -0.207 3.963 4.170 0.000 0.000 0.242 53 I C 2.211 178.360 176.117 0.053 0.000 1.091 53 I CA 1.602 62.916 61.300 0.023 0.000 1.368 53 I CB -0.462 37.538 38.000 0.001 0.000 1.058 53 I HN 0.257 nan 8.210 nan 0.000 0.410 54 D N 1.023 121.443 120.400 0.033 0.000 2.133 54 D HA -0.222 4.418 4.640 0.000 0.000 0.195 54 D C 2.362 178.723 176.300 0.102 0.000 0.997 54 D CA 1.757 55.790 54.000 0.055 0.000 0.840 54 D CB -0.362 40.451 40.800 0.020 0.000 0.947 54 D HN 0.505 nan 8.370 nan 0.000 0.452 55 E N 1.002 121.240 120.200 0.063 0.000 2.051 55 E HA -0.132 4.218 4.350 0.000 0.000 0.192 55 E C 2.125 178.760 176.600 0.059 0.000 0.991 55 E CA 0.998 57.428 56.400 0.050 0.000 0.799 55 E CB -0.769 nan 29.700 nan 0.000 0.748 55 E HN 0.229 nan 8.360 nan 0.000 0.449 56 I N -0.575 120.032 120.570 0.063 0.000 2.315 56 I HA -0.120 4.050 4.170 0.000 0.000 0.248 56 I C 2.592 178.755 176.117 0.076 0.000 1.117 56 I CA 1.320 62.648 61.300 0.048 0.000 1.404 56 I CB -0.753 37.271 38.000 0.040 0.000 1.071 56 I HN 0.374 nan 8.210 nan 0.000 0.419 57 F N 2.314 122.260 119.950 -0.006 0.000 2.069 57 F HA -0.279 4.248 4.527 0.000 0.000 0.298 57 F C 2.801 178.602 175.800 0.001 0.000 1.113 57 F CA 1.774 59.776 58.000 0.003 0.000 1.214 57 F CB -0.165 38.836 39.000 0.003 0.000 0.978 57 F HN 0.059 nan 8.300 nan 0.000 0.474 58 Q N 0.090 119.970 119.800 0.133 0.000 2.124 58 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 58 Q C 2.471 178.420 176.000 -0.084 0.000 0.977 58 Q CA 1.444 57.264 55.803 0.027 0.000 0.850 58 Q CB -1.133 27.663 28.738 0.097 0.000 0.901 58 Q HN 0.600 nan 8.270 nan 0.000 0.429 59 G N 0.421 109.183 108.800 -0.063 0.000 2.421 59 G HA2 -0.100 3.860 3.960 0.000 0.000 0.217 59 G HA3 -0.100 3.860 3.960 0.000 0.000 0.217 59 G C 1.540 176.374 174.900 -0.111 0.000 1.143 59 G CA 0.114 45.172 45.100 -0.070 0.000 0.784 59 G HN 0.197 nan 8.290 nan 0.000 0.541 60 L N 0.173 121.303 121.223 -0.155 0.000 2.095 60 L HA 0.085 4.425 4.340 0.000 0.000 0.204 60 L C 1.009 177.745 176.870 -0.224 0.000 1.080 60 L CA 0.448 55.181 54.840 -0.179 0.000 0.759 60 L CB -0.163 41.792 42.059 -0.172 0.000 0.914 60 L HN 0.084 nan 8.230 nan 0.000 0.439 61 D N 0.523 120.719 120.400 -0.339 0.000 2.470 61 D HA 0.181 4.821 4.640 0.000 0.000 0.226 61 D C 0.852 177.048 176.300 -0.173 0.000 1.196 61 D CA 0.209 54.016 54.000 -0.323 0.000 0.979 61 D CB 1.194 41.684 40.800 -0.516 0.000 1.059 61 D HN 0.162 nan 8.370 nan 0.000 0.515 62 A N 3.803 126.548 122.820 -0.124 0.000 2.021 62 A HA -0.127 4.193 4.320 0.000 0.000 0.216 62 A C 1.720 179.268 177.584 -0.059 0.000 1.163 62 A CA 0.669 52.656 52.037 -0.083 0.000 0.676 62 A CB -0.249 18.707 19.000 -0.074 0.000 0.818 62 A HN 0.596 nan 8.150 nan 0.000 0.453 63 N N -1.937 116.729 118.700 -0.056 0.000 2.336 63 N HA 0.266 5.006 4.740 0.000 0.000 0.189 63 N C 0.586 176.080 175.510 -0.027 0.000 1.113 63 N CA 1.326 54.355 53.050 -0.035 0.000 0.858 63 N CB -0.473 37.996 38.487 -0.030 0.000 0.970 63 N HN 0.895 nan 8.380 nan 0.000 0.471 64 Q N 0.002 119.781 119.800 -0.036 0.000 2.481 64 Q HA -0.150 4.190 4.340 0.000 0.000 0.283 64 Q C 0.210 176.216 176.000 0.011 0.000 1.292 64 Q CA 1.425 57.222 55.803 -0.010 0.000 0.819 64 Q CB -3.208 nan 28.738 nan 0.000 1.202 64 Q HN 0.875 nan 8.270 nan 0.000 0.446 65 D N -1.305 119.099 120.400 0.006 0.000 2.402 65 D HA 0.349 4.989 4.640 0.000 0.000 0.216 65 D C 0.486 176.824 176.300 0.063 0.000 1.128 65 D CA 0.389 54.405 54.000 0.026 0.000 0.833 65 D CB 0.620 41.425 40.800 0.008 0.000 0.971 65 D HN 0.527 nan 8.370 nan 0.000 0.503 66 E N -0.805 119.461 120.200 0.109 0.000 3.763 66 E HA -0.185 4.165 4.350 0.000 0.000 0.319 66 E C -0.590 176.197 176.600 0.312 0.000 0.804 66 E CA 0.633 57.180 56.400 0.244 0.000 1.196 66 E CB -1.821 27.979 29.700 0.167 0.000 1.607 66 E HN 0.642 nan 8.360 nan 0.000 0.431 67 Q N -0.807 119.081 119.800 0.148 0.000 2.423 67 Q HA 0.641 4.981 4.340 0.000 0.000 0.278 67 Q C -0.573 175.416 176.000 -0.019 0.000 1.097 67 Q CA -0.802 55.069 55.803 0.114 0.000 0.809 67 Q CB 2.829 31.590 28.738 0.038 0.000 1.391 67 Q HN -0.062 nan 8.270 nan 0.000 0.428 68 V N 2.834 122.765 119.914 0.027 0.000 2.294 68 V HA 0.135 4.255 4.120 0.000 0.000 0.272 68 V C -0.464 175.720 176.094 0.150 0.000 1.027 68 V CA -0.666 61.644 62.300 0.016 0.000 0.823 68 V CB 0.537 32.389 31.823 0.047 0.000 1.030 68 V HN 0.786 nan 8.190 nan 0.000 0.457 69 D N 2.685 123.143 120.400 0.097 0.000 2.414 69 D HA 0.062 4.702 4.640 0.000 0.000 0.251 69 D C 1.041 177.441 176.300 0.167 0.000 1.252 69 D CA -0.504 53.588 54.000 0.154 0.000 0.999 69 D CB 0.655 41.476 40.800 0.035 0.000 1.093 69 D HN 0.233 nan 8.370 nan 0.000 0.515 70 F N -0.238 119.648 119.950 -0.106 0.000 2.171 70 F HA -0.171 4.357 4.527 0.000 0.000 0.300 70 F C 2.209 177.911 175.800 -0.164 0.000 1.090 70 F CA 1.435 59.148 58.000 -0.480 0.000 1.293 70 F CB -0.080 38.521 39.000 -0.665 0.000 1.013 70 F HN 0.163 nan 8.300 nan 0.000 0.486 71 Q N 0.489 120.257 119.800 -0.054 0.000 2.124 71 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 71 Q C 2.151 178.064 176.000 -0.144 0.000 0.977 71 Q CA 1.816 57.563 55.803 -0.092 0.000 0.850 71 Q CB -0.527 28.201 28.738 -0.016 0.000 0.901 71 Q HN 0.571 nan 8.270 nan 0.000 0.429 72 E N -0.288 119.855 120.200 -0.095 0.000 2.106 72 E HA -0.135 4.215 4.350 0.000 0.000 0.192 72 E C 1.638 178.174 176.600 -0.107 0.000 0.984 72 E CA 0.561 56.905 56.400 -0.094 0.000 0.806 72 E CB -0.210 29.448 29.700 -0.069 0.000 0.750 72 E HN 0.234 nan 8.360 nan 0.000 0.458 73 F N 1.418 121.208 119.950 -0.267 0.000 2.269 73 F HA -0.151 4.376 4.527 0.000 0.000 0.301 73 F C 1.812 177.378 175.800 -0.389 0.000 1.082 73 F CA 1.032 58.862 58.000 -0.282 0.000 1.360 73 F CB -0.016 38.795 39.000 -0.315 0.000 1.041 73 F HN -0.069 nan 8.300 nan 0.000 0.512 74 I N -0.580 119.667 120.570 -0.538 0.000 2.335 74 I HA -0.327 3.843 4.170 0.000 0.000 0.251 74 I C 2.355 178.243 176.117 -0.381 0.000 1.129 74 I CA 1.358 62.353 61.300 -0.510 0.000 1.402 74 I CB -0.618 37.169 38.000 -0.356 0.000 1.069 74 I HN 0.071 nan 8.210 nan 0.000 0.424 75 S N 0.697 116.219 115.700 -0.297 0.000 2.399 75 S HA -0.163 4.307 4.470 0.000 0.000 0.231 75 S C 1.870 176.319 174.600 -0.251 0.000 1.022 75 S CA 1.108 59.174 58.200 -0.224 0.000 0.983 75 S CB -0.271 62.831 63.200 -0.164 0.000 0.803 75 S HN 0.337 nan 8.310 nan 0.000 0.480 76 L N 1.594 122.607 121.223 -0.350 0.000 2.109 76 L HA 0.051 4.391 4.340 0.000 0.000 0.207 76 L C 2.073 178.715 176.870 -0.379 0.000 1.086 76 L CA 1.315 55.951 54.840 -0.340 0.000 0.760 76 L CB -0.509 41.328 42.059 -0.371 0.000 0.910 76 L HN 0.096 nan 8.230 nan 0.000 0.437 77 V N 0.173 119.761 119.914 -0.543 0.000 2.343 77 V HA -0.286 3.834 4.120 0.000 0.000 0.247 77 V C 2.793 178.754 176.094 -0.222 0.000 1.051 77 V CA 1.604 63.669 62.300 -0.391 0.000 1.036 77 V CB -1.398 30.178 31.823 -0.412 0.000 0.654 77 V HN 0.597 nan 8.190 nan 0.000 0.451 78 A N -0.020 122.675 122.820 -0.208 0.000 1.877 78 A HA -0.176 4.144 4.320 0.000 0.000 0.216 78 A C 2.186 179.710 177.584 -0.101 0.000 1.186 78 A CA 1.899 53.855 52.037 -0.134 0.000 0.620 78 A CB -0.572 18.353 19.000 -0.126 0.000 0.822 78 A HN 0.472 nan 8.150 nan 0.000 0.443 79 I N -0.125 120.376 120.570 -0.115 0.000 2.151 79 I HA -0.357 3.813 4.170 0.000 0.000 0.243 79 I C 2.910 178.989 176.117 -0.065 0.000 1.080 79 I CA 1.439 62.688 61.300 -0.086 0.000 1.339 79 I CB -0.198 37.744 38.000 -0.097 0.000 1.039 79 I HN 0.370 nan 8.210 nan 0.000 0.409 80 A N 0.073 122.843 122.820 -0.084 0.000 1.968 80 A HA -0.064 4.257 4.320 0.000 0.000 0.217 80 A C 2.276 179.845 177.584 -0.025 0.000 1.169 80 A CA 0.990 52.993 52.037 -0.057 0.000 0.638 80 A CB -0.642 18.312 19.000 -0.077 0.000 0.812 80 A HN 0.369 nan 8.150 nan 0.000 0.446 81 L N -0.781 120.420 121.223 -0.037 0.000 2.046 81 L HA -0.192 4.149 4.340 0.000 0.000 0.208 81 L C 2.550 179.448 176.870 0.047 0.000 1.077 81 L CA 1.650 56.484 54.840 -0.010 0.000 0.747 81 L CB -0.332 41.703 42.059 -0.039 0.000 0.896 81 L HN 0.339 nan 8.230 nan 0.000 0.432 82 K N -0.242 120.183 120.400 0.040 0.000 2.097 82 K HA -0.116 4.204 4.320 0.000 0.000 0.205 82 K C 2.193 178.879 176.600 0.144 0.000 1.050 82 K CA 1.270 57.617 56.287 0.100 0.000 0.938 82 K CB -0.232 32.296 32.500 0.047 0.000 0.718 82 K HN 0.275 nan 8.250 nan 0.000 0.442 83 A N 1.327 124.199 122.820 0.088 0.000 1.902 83 A HA -0.101 4.219 4.320 0.000 0.000 0.217 83 A C 2.351 180.038 177.584 0.173 0.000 1.181 83 A CA 1.843 53.949 52.037 0.115 0.000 0.623 83 A CB -0.734 18.293 19.000 0.044 0.000 0.818 83 A HN 0.321 nan 8.150 nan 0.000 0.443 84 A N -1.536 121.357 122.820 0.122 0.000 1.969 84 A HA -0.156 4.164 4.320 0.000 0.000 0.218 84 A C 2.074 179.751 177.584 0.155 0.000 1.169 84 A CA 1.573 53.685 52.037 0.124 0.000 0.635 84 A CB -0.918 18.122 19.000 0.066 0.000 0.810 84 A HN 0.778 nan 8.150 nan 0.000 0.445 85 H N -2.345 116.760 119.070 0.059 0.000 2.293 85 H HA -0.226 4.330 4.556 0.000 0.000 0.300 85 H C 2.056 177.434 175.328 0.085 0.000 1.082 85 H CA 2.162 58.234 56.048 0.040 0.000 1.308 85 H CB -0.290 29.520 29.762 0.078 0.000 1.375 85 H HN 0.561 nan 8.280 nan 0.000 0.495 86 Y N 1.134 121.427 120.300 -0.011 0.000 2.151 86 Y HA -0.316 4.235 4.550 0.000 0.000 0.284 86 Y C 2.902 178.788 175.900 -0.023 0.000 1.166 86 Y CA 2.307 60.385 58.100 -0.036 0.000 1.163 86 Y CB -0.898 37.578 38.460 0.027 0.000 0.974 86 Y HN 0.374 nan 8.280 nan 0.000 0.511 87 H N -0.687 118.330 119.070 -0.089 0.000 2.423 87 H HA -0.113 4.443 4.556 0.000 0.000 0.297 87 H C 2.040 177.235 175.328 -0.221 0.000 1.075 87 H CA 1.777 57.723 56.048 -0.170 0.000 1.342 87 H CB -0.016 29.728 29.762 -0.030 0.000 1.395 87 H HN 0.582 nan 8.280 nan 0.000 0.530 88 T N -1.781 112.570 114.554 -0.338 0.000 2.867 88 T HA -0.124 4.226 4.350 0.000 0.000 0.268 88 T C 1.599 175.997 174.700 -0.504 0.000 1.057 88 T CA 1.111 62.946 62.100 -0.441 0.000 1.136 88 T CB -0.417 68.210 68.868 -0.401 0.000 0.874 88 T HN 0.443 nan 8.240 nan 0.000 0.466 89 H N 1.242 120.117 119.070 -0.324 0.000 2.544 89 H HA 0.423 4.979 4.556 0.000 0.000 0.269 89 H C 1.350 176.473 175.328 -0.342 0.000 0.970 89 H CA 0.898 56.764 56.048 -0.303 0.000 1.219 89 H CB -0.046 29.532 29.762 -0.307 0.000 1.421 89 H HN 0.671 nan 8.280 nan 0.000 0.555 90 K N 0.000 120.165 120.400 -0.392 0.000 2.780 90 K HA 0.000 4.320 4.320 0.000 0.000 0.191 90 K CA 0.000 56.032 56.287 -0.425 0.000 0.838 90 K CB 0.000 32.009 32.500 -0.818 0.000 1.064 90 K HN 0.000 nan 8.250 nan 0.000 0.543