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 2jrx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPQISRYSDE QVEQLLAELL NVLEKHKAPT DLSLMVLGNM VTNLINTSIA DATA SEQUENCE PAQRQAIANS FARALQSSIN EDKAHLEHHH HHH 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 1 M HA 0.000 4.482 4.480 0.004 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 P HA 0.431 4.857 4.420 0.010 0.000 0.297 2 P C -1.189 176.116 177.300 0.009 0.000 1.303 2 P CA -0.250 62.855 63.100 0.009 0.000 0.753 2 P CB 0.720 32.426 31.700 0.010 0.000 1.281 3 Q N -1.350 118.458 119.800 0.014 0.000 2.451 3 Q HA 0.240 4.586 4.340 0.010 0.000 0.281 3 Q C 0.419 176.431 176.000 0.020 0.000 1.099 3 Q CA -0.766 55.045 55.803 0.015 0.000 0.806 3 Q CB 0.854 29.603 28.738 0.017 0.000 1.419 3 Q HN -0.095 nan 8.270 nan 0.000 0.427 4 I N 2.448 123.028 120.570 0.017 0.000 2.353 4 I HA -0.110 4.070 4.170 0.015 0.000 0.248 4 I C 1.820 177.956 176.117 0.032 0.000 1.119 4 I CA 0.479 61.789 61.300 0.018 0.000 1.417 4 I CB 0.085 38.090 38.000 0.008 0.000 1.078 4 I HN 0.247 nan 8.210 nan 0.000 0.421 5 S N 3.368 119.091 115.700 0.040 0.000 2.930 5 S HA 0.112 4.627 4.470 0.075 0.000 0.257 5 S C 0.828 175.481 174.600 0.089 0.000 1.208 5 S CA -0.083 58.157 58.200 0.067 0.000 1.233 5 S CB 0.048 63.283 63.200 0.059 0.000 0.900 5 S HN 0.074 nan 8.310 nan 0.000 0.472 6 R N 1.649 122.199 120.500 0.084 0.000 2.340 6 R HA -0.018 4.356 4.340 0.057 0.000 0.215 6 R C -0.049 176.328 176.300 0.129 0.000 1.017 6 R CA -0.175 55.972 56.100 0.079 0.000 1.111 6 R CB -0.973 29.361 30.300 0.056 0.000 1.049 6 R HN 0.070 nan 8.270 nan 0.000 0.490 7 Y N 3.905 124.210 120.300 0.007 0.000 2.644 7 Y HA -0.083 4.472 4.550 0.007 0.000 0.354 7 Y C 0.058 175.963 175.900 0.009 0.000 1.166 7 Y CA -1.161 56.944 58.100 0.008 0.000 1.591 7 Y CB -0.054 38.412 38.460 0.010 0.000 1.346 7 Y HN -0.304 nan 8.280 nan 0.000 0.497 8 S N 4.297 119.909 115.700 -0.146 0.000 3.561 8 S HA -0.218 4.176 4.470 -0.125 0.000 0.318 8 S C 0.190 174.730 174.600 -0.101 0.000 1.181 8 S CA 0.315 58.400 58.200 -0.192 0.000 0.916 8 S CB -0.216 62.757 63.200 -0.378 0.000 0.966 8 S HN 0.466 nan 8.310 nan 0.000 0.550 9 D N 2.474 122.854 120.400 -0.034 0.000 2.133 9 D HA -0.251 4.386 4.640 -0.005 0.000 0.195 9 D C 1.451 177.741 176.300 -0.017 0.000 0.997 9 D CA 0.848 54.843 54.000 -0.009 0.000 0.840 9 D CB -0.003 40.806 40.800 0.015 0.000 0.947 9 D HN 0.604 nan 8.370 nan 0.000 0.452 10 E N 0.405 120.592 120.200 -0.020 0.000 2.058 10 E HA -0.349 3.995 4.350 -0.010 0.000 0.194 10 E C 2.076 178.661 176.600 -0.025 0.000 0.997 10 E CA 0.729 57.118 56.400 -0.018 0.000 0.801 10 E CB -0.376 29.313 29.700 -0.017 0.000 0.746 10 E HN 0.466 nan 8.360 nan 0.000 0.450 11 Q N 0.389 120.164 119.800 -0.041 0.000 2.212 11 Q HA -0.085 4.235 4.340 -0.032 0.000 0.199 11 Q C 2.084 178.060 176.000 -0.041 0.000 0.950 11 Q CA 0.521 56.298 55.803 -0.043 0.000 0.863 11 Q CB 0.225 28.927 28.738 -0.060 0.000 0.944 11 Q HN 0.246 nan 8.270 nan 0.000 0.465 12 V N 1.890 121.775 119.914 -0.048 0.000 2.255 12 V HA -0.317 3.782 4.120 -0.035 0.000 0.247 12 V C 2.185 178.271 176.094 -0.013 0.000 1.051 12 V CA 2.171 64.452 62.300 -0.032 0.000 1.018 12 V CB -0.445 31.362 31.823 -0.027 0.000 0.641 12 V HN 0.304 nan 8.190 nan 0.000 0.445 13 E N 0.015 120.210 120.200 -0.009 0.000 2.058 13 E HA -0.304 4.048 4.350 0.003 0.000 0.194 13 E C 2.219 178.817 176.600 -0.003 0.000 0.997 13 E CA 1.463 57.862 56.400 -0.002 0.000 0.801 13 E CB -0.091 29.609 29.700 -0.000 0.000 0.746 13 E HN 0.550 nan 8.360 nan 0.000 0.450 14 Q N 0.292 120.088 119.800 -0.008 0.000 2.119 14 Q HA -0.145 4.192 4.340 -0.004 0.000 0.201 14 Q C 2.394 178.390 176.000 -0.007 0.000 0.972 14 Q CA 1.085 56.884 55.803 -0.007 0.000 0.847 14 Q CB -0.031 28.701 28.738 -0.010 0.000 0.903 14 Q HN 0.406 nan 8.270 nan 0.000 0.433 15 L N 0.291 121.508 121.223 -0.011 0.000 2.027 15 L HA -0.164 4.170 4.340 -0.011 0.000 0.206 15 L C 2.404 179.272 176.870 -0.004 0.000 1.074 15 L CA 0.821 55.654 54.840 -0.011 0.000 0.745 15 L CB -0.190 41.859 42.059 -0.017 0.000 0.898 15 L HN 0.383 nan 8.230 nan 0.000 0.433 16 L N -0.660 120.563 121.223 -0.000 0.000 2.046 16 L HA -0.222 4.123 4.340 0.008 0.000 0.208 16 L C 2.647 179.521 176.870 0.007 0.000 1.077 16 L CA 1.511 56.355 54.840 0.006 0.000 0.747 16 L CB -0.316 41.749 42.059 0.010 0.000 0.896 16 L HN 0.303 nan 8.230 nan 0.000 0.432 17 A N -0.582 122.241 122.820 0.005 0.000 1.883 17 A HA -0.229 4.096 4.320 0.008 0.000 0.217 17 A C 2.138 179.726 177.584 0.006 0.000 1.186 17 A CA 1.788 53.828 52.037 0.006 0.000 0.624 17 A CB -0.542 18.461 19.000 0.005 0.000 0.822 17 A HN 0.496 nan 8.150 nan 0.000 0.444 18 E N -0.016 120.186 120.200 0.003 0.000 2.077 18 E HA -0.138 4.215 4.350 0.005 0.000 0.193 18 E C 2.108 178.710 176.600 0.003 0.000 0.989 18 E CA 0.995 57.396 56.400 0.003 0.000 0.800 18 E CB -0.418 29.281 29.700 -0.001 0.000 0.746 18 E HN 0.688 nan 8.360 nan 0.000 0.452 19 L N -0.695 120.529 121.223 0.001 0.000 2.046 19 L HA -0.109 4.228 4.340 -0.005 0.000 0.208 19 L C 2.517 179.391 176.870 0.005 0.000 1.077 19 L CA 0.313 55.153 54.840 0.000 0.000 0.747 19 L CB -0.276 41.784 42.059 0.001 0.000 0.896 19 L HN -0.335 nan 8.230 nan 0.000 0.432 20 L N 0.316 121.545 121.223 0.009 0.000 2.093 20 L HA -0.158 4.191 4.340 0.014 0.000 0.208 20 L C 1.643 178.523 176.870 0.017 0.000 1.085 20 L CA 0.813 55.661 54.840 0.014 0.000 0.755 20 L CB -0.376 41.691 42.059 0.014 0.000 0.904 20 L HN 0.168 nan 8.230 nan 0.000 0.435 21 N N -0.299 118.410 118.700 0.015 0.000 2.104 21 N HA -0.166 4.586 4.740 0.020 0.000 0.190 21 N C 1.795 177.321 175.510 0.027 0.000 1.024 21 N CA 1.440 54.501 53.050 0.019 0.000 0.853 21 N CB 0.063 38.559 38.487 0.015 0.000 1.008 21 N HN 0.116 nan 8.380 nan 0.000 0.424 22 V N 1.185 121.112 119.914 0.021 0.000 2.343 22 V HA -0.248 3.898 4.120 0.043 0.000 0.247 22 V C 1.859 177.979 176.094 0.043 0.000 1.051 22 V CA 0.808 63.123 62.300 0.026 0.000 1.036 22 V CB -0.144 31.677 31.823 -0.005 0.000 0.654 22 V HN -0.119 nan 8.190 nan 0.000 0.451 23 L N 0.313 121.554 121.223 0.029 0.000 2.017 23 L HA -0.296 4.068 4.340 0.041 0.000 0.208 23 L C 2.264 179.169 176.870 0.059 0.000 1.073 23 L CA 0.924 55.787 54.840 0.040 0.000 0.745 23 L CB -0.318 41.755 42.059 0.024 0.000 0.894 23 L HN 0.038 nan 8.230 nan 0.000 0.432 24 E N 0.381 120.608 120.200 0.044 0.000 2.150 24 E HA -0.229 4.143 4.350 0.036 0.000 0.193 24 E C 2.429 179.057 176.600 0.047 0.000 0.985 24 E CA 0.498 56.922 56.400 0.039 0.000 0.814 24 E CB 0.147 29.863 29.700 0.027 0.000 0.752 24 E HN 0.374 nan 8.360 nan 0.000 0.466 25 K N 0.092 120.530 120.400 0.062 0.000 2.026 25 K HA -0.198 4.146 4.320 0.041 0.000 0.208 25 K C 1.788 178.439 176.600 0.086 0.000 1.048 25 K CA 0.833 57.161 56.287 0.069 0.000 0.929 25 K CB 0.029 32.580 32.500 0.086 0.000 0.713 25 K HN -0.086 nan 8.250 nan 0.000 0.439 26 H N 0.464 119.535 119.070 0.002 0.000 2.548 26 H HA 0.037 4.594 4.556 0.002 0.000 0.265 26 H C 0.170 175.500 175.328 0.003 0.000 0.969 26 H CA -0.161 55.889 56.048 0.002 0.000 1.155 26 H CB 0.579 30.342 29.762 0.002 0.000 1.394 26 H HN -0.007 nan 8.280 nan 0.000 0.570 27 K N -0.455 119.995 120.400 0.083 0.000 3.125 27 K HA -0.149 4.193 4.320 0.037 0.000 0.268 27 K C -0.634 176.000 176.600 0.056 0.000 1.078 27 K CA -0.209 56.104 56.287 0.043 0.000 0.775 27 K CB -2.515 29.989 32.500 0.007 0.000 1.253 27 K HN 0.144 nan 8.250 nan 0.000 0.486 28 A N 2.450 125.316 122.820 0.076 0.000 2.309 28 A HA 0.213 4.571 4.320 0.064 0.000 0.290 28 A C -1.761 175.846 177.584 0.038 0.000 1.206 28 A CA -1.184 50.891 52.037 0.063 0.000 0.850 28 A CB 0.515 19.553 19.000 0.064 0.000 1.118 28 A HN -0.114 nan 8.150 nan 0.000 0.523 29 P HA 0.046 4.478 4.420 0.021 0.000 0.273 29 P C 0.040 177.352 177.300 0.020 0.000 1.250 29 P CA -0.257 62.856 63.100 0.022 0.000 0.793 29 P CB 0.604 32.316 31.700 0.019 0.000 1.011 30 T N 0.349 114.914 114.554 0.017 0.000 2.720 30 T HA -0.267 4.093 4.350 0.017 0.000 0.268 30 T C 0.971 175.681 174.700 0.016 0.000 1.037 30 T CA 1.537 63.646 62.100 0.016 0.000 1.144 30 T CB -0.055 68.822 68.868 0.015 0.000 0.864 30 T HN 0.006 nan 8.240 nan 0.000 0.444 31 D N 1.014 121.423 120.400 0.015 0.000 2.104 31 D HA -0.100 4.548 4.640 0.013 0.000 0.194 31 D C 1.689 177.998 176.300 0.014 0.000 0.994 31 D CA 1.080 55.088 54.000 0.014 0.000 0.830 31 D CB 0.042 40.850 40.800 0.012 0.000 0.959 31 D HN -0.146 nan 8.370 nan 0.000 0.452 32 L N 0.250 121.482 121.223 0.016 0.000 2.093 32 L HA -0.006 4.342 4.340 0.013 0.000 0.208 32 L C 1.206 178.083 176.870 0.012 0.000 1.085 32 L CA 0.431 55.280 54.840 0.015 0.000 0.755 32 L CB -0.024 42.048 42.059 0.021 0.000 0.904 32 L HN -0.067 nan 8.230 nan 0.000 0.435 33 S N -0.418 115.291 115.700 0.014 0.000 2.359 33 S HA -0.119 4.355 4.470 0.007 0.000 0.224 33 S C 1.721 176.328 174.600 0.012 0.000 1.035 33 S CA 1.063 59.270 58.200 0.012 0.000 1.018 33 S CB 0.120 63.329 63.200 0.016 0.000 0.876 33 S HN -0.014 nan 8.310 nan 0.000 0.448 34 L N 1.412 122.644 121.223 0.016 0.000 2.131 34 L HA -0.128 4.226 4.340 0.023 0.000 0.210 34 L C 3.035 179.914 176.870 0.015 0.000 1.092 34 L CA 0.421 55.272 54.840 0.019 0.000 0.759 34 L CB -0.241 41.831 42.059 0.021 0.000 0.903 34 L HN 0.083 nan 8.230 nan 0.000 0.435 35 M N 0.653 120.259 119.600 0.011 0.000 2.086 35 M HA -0.227 4.258 4.480 0.008 0.000 0.261 35 M C 1.213 177.513 176.300 0.001 0.000 1.067 35 M CA 1.531 56.835 55.300 0.007 0.000 1.116 35 M CB -0.096 32.508 32.600 0.006 0.000 1.348 35 M HN -0.127 nan 8.290 nan 0.000 0.407 36 V N 0.732 120.644 119.914 -0.002 0.000 2.307 36 V HA -0.181 3.931 4.120 -0.013 0.000 0.245 36 V C 1.931 178.018 176.094 -0.011 0.000 1.045 36 V CA 1.251 63.544 62.300 -0.011 0.000 1.024 36 V CB -0.249 31.563 31.823 -0.019 0.000 0.651 36 V HN 0.312 nan 8.190 nan 0.000 0.449 37 L N -0.267 120.954 121.223 -0.004 0.000 2.046 37 L HA -0.112 4.221 4.340 -0.010 0.000 0.208 37 L C 1.595 178.462 176.870 -0.005 0.000 1.077 37 L CA 0.233 55.072 54.840 -0.002 0.000 0.747 37 L CB -0.302 41.765 42.059 0.014 0.000 0.896 37 L HN -0.049 nan 8.230 nan 0.000 0.432 38 G N -0.941 107.861 108.800 0.003 0.000 2.459 38 G HA2 -0.292 3.672 3.960 0.006 0.000 0.217 38 G HA3 -0.292 3.673 3.960 0.008 0.000 0.217 38 G C 1.534 176.426 174.900 -0.013 0.000 1.183 38 G CA 1.764 46.865 45.100 0.002 0.000 0.776 38 G HN 0.098 8.283 8.290 0.008 0.109 0.552 39 N N 0.839 119.531 118.700 -0.013 0.000 2.166 39 N HA -0.068 4.661 4.740 -0.017 0.000 0.186 39 N C 1.830 177.324 175.510 -0.027 0.000 1.019 39 N CA 0.877 53.916 53.050 -0.018 0.000 0.856 39 N CB -0.609 37.870 38.487 -0.015 0.000 0.993 39 N HN 0.172 nan 8.380 nan 0.000 0.426 40 M N 2.024 121.607 119.600 -0.029 0.000 2.067 40 M HA -0.111 4.349 4.480 -0.034 0.000 0.260 40 M C 1.160 177.429 176.300 -0.051 0.000 1.069 40 M CA 0.719 55.997 55.300 -0.036 0.000 1.117 40 M CB -0.212 32.368 32.600 -0.033 0.000 1.334 40 M HN -0.055 nan 8.290 nan 0.000 0.407 41 V N -0.157 119.719 119.914 -0.064 0.000 2.343 41 V HA -0.217 3.832 4.120 -0.119 0.000 0.247 41 V C 1.236 177.269 176.094 -0.102 0.000 1.051 41 V CA 0.694 62.928 62.300 -0.109 0.000 1.036 41 V CB -0.109 31.623 31.823 -0.153 0.000 0.654 41 V HN 0.043 nan 8.190 nan 0.000 0.451 42 T N 0.598 115.110 114.554 -0.070 0.000 2.684 42 T HA -0.139 4.174 4.350 -0.063 0.000 0.267 42 T C 1.445 176.117 174.700 -0.048 0.000 1.036 42 T CA 0.657 62.724 62.100 -0.054 0.000 1.148 42 T CB 0.185 69.033 68.868 -0.033 0.000 0.863 42 T HN 0.018 nan 8.240 nan 0.000 0.436 43 N N 1.630 120.305 118.700 -0.042 0.000 2.142 43 N HA -0.061 4.661 4.740 -0.030 0.000 0.186 43 N C 2.542 178.027 175.510 -0.040 0.000 1.023 43 N CA 0.839 53.868 53.050 -0.035 0.000 0.852 43 N CB 0.103 38.572 38.487 -0.030 0.000 0.998 43 N HN 0.163 nan 8.380 nan 0.000 0.424 44 L N 3.060 124.252 121.223 -0.052 0.000 2.012 44 L HA -0.015 4.299 4.340 -0.044 0.000 0.210 44 L C 2.844 179.680 176.870 -0.057 0.000 1.073 44 L CA 1.587 56.394 54.840 -0.055 0.000 0.748 44 L CB -0.786 41.231 42.059 -0.071 0.000 0.891 44 L HN 0.204 nan 8.230 nan 0.000 0.431 45 I N -1.167 119.361 120.570 -0.070 0.000 2.315 45 I HA -0.264 3.868 4.170 -0.064 0.000 0.248 45 I C 1.943 178.035 176.117 -0.042 0.000 1.117 45 I CA 0.624 61.885 61.300 -0.064 0.000 1.404 45 I CB -0.396 37.556 38.000 -0.080 0.000 1.071 45 I HN 0.015 nan 8.210 nan 0.000 0.419 46 N N 0.997 119.675 118.700 -0.037 0.000 2.166 46 N HA -0.134 4.593 4.740 -0.023 0.000 0.186 46 N C 0.880 176.377 175.510 -0.022 0.000 1.019 46 N CA 1.301 54.335 53.050 -0.026 0.000 0.856 46 N CB 0.484 38.957 38.487 -0.023 0.000 0.993 46 N HN 0.429 nan 8.380 nan 0.000 0.426 47 T N -1.083 113.457 114.554 -0.024 0.000 2.904 47 T HA 0.086 4.426 4.350 -0.017 0.000 0.243 47 T C 1.485 176.174 174.700 -0.019 0.000 1.024 47 T CA -0.134 61.954 62.100 -0.020 0.000 1.158 47 T CB 0.220 69.076 68.868 -0.020 0.000 0.867 47 T HN -0.310 nan 8.240 nan 0.000 0.429 48 S N 1.020 116.707 115.700 -0.022 0.000 2.478 48 S HA 0.063 4.524 4.470 -0.014 0.000 0.222 48 S C 0.857 175.446 174.600 -0.017 0.000 1.008 48 S CA 0.153 58.342 58.200 -0.018 0.000 0.928 48 S CB 0.302 63.489 63.200 -0.020 0.000 0.781 48 S HN 0.112 nan 8.310 nan 0.000 0.518 49 I N 3.722 124.279 120.570 -0.022 0.000 2.395 49 I HA 0.076 4.238 4.170 -0.014 0.000 0.289 49 I C 0.504 176.613 176.117 -0.013 0.000 1.023 49 I CA -0.982 60.307 61.300 -0.018 0.000 1.350 49 I CB 0.511 38.495 38.000 -0.027 0.000 1.409 49 I HN -0.546 nan 8.210 nan 0.000 0.507 50 A N 10.125 132.940 122.820 -0.008 0.000 2.520 50 A HA 0.176 4.493 4.320 -0.006 0.000 0.245 50 A C -0.997 176.584 177.584 -0.006 0.000 1.072 50 A CA -0.860 51.174 52.037 -0.006 0.000 0.761 50 A CB -0.313 18.685 19.000 -0.003 0.000 1.004 50 A HN 0.219 nan 8.150 nan 0.000 0.499 51 P HA -0.257 4.160 4.420 -0.006 0.000 0.221 51 P C 1.168 178.466 177.300 -0.002 0.000 1.145 51 P CA 0.562 63.659 63.100 -0.005 0.000 0.795 51 P CB 0.284 31.982 31.700 -0.004 0.000 0.775 52 A N 0.279 123.098 122.820 -0.001 0.000 2.015 52 A HA -0.193 4.127 4.320 0.001 0.000 0.219 52 A C 1.805 179.391 177.584 0.002 0.000 1.163 52 A CA 1.497 53.534 52.037 0.000 0.000 0.646 52 A CB -0.861 18.139 19.000 0.001 0.000 0.806 52 A HN 0.430 nan 8.150 nan 0.000 0.448 53 Q N -1.199 118.601 119.800 0.001 0.000 2.112 53 Q HA 0.149 4.492 4.340 0.006 0.000 0.222 53 Q C 0.836 176.837 176.000 0.002 0.000 0.798 53 Q CA -0.502 55.303 55.803 0.004 0.000 1.060 53 Q CB -0.255 28.486 28.738 0.005 0.000 1.184 53 Q HN 0.234 nan 8.270 nan 0.000 0.475 54 R N -0.116 120.383 120.500 -0.001 0.000 2.091 54 R HA -0.168 4.166 4.340 -0.011 0.000 0.238 54 R C 1.712 178.013 176.300 0.001 0.000 1.136 54 R CA 0.754 56.851 56.100 -0.006 0.000 0.959 54 R CB -0.181 30.114 30.300 -0.008 0.000 0.856 54 R HN 0.057 nan 8.270 nan 0.000 0.437 55 Q N 0.510 120.314 119.800 0.006 0.000 2.187 55 Q HA 0.108 4.457 4.340 0.015 0.000 0.199 55 Q C 2.246 178.259 176.000 0.021 0.000 0.957 55 Q CA 1.417 57.228 55.803 0.013 0.000 0.857 55 Q CB 0.039 28.784 28.738 0.012 0.000 0.929 55 Q HN 0.502 nan 8.270 nan 0.000 0.453 56 A N 0.996 123.827 122.820 0.018 0.000 1.877 56 A HA -0.132 4.203 4.320 0.024 0.000 0.216 56 A C 2.545 180.151 177.584 0.037 0.000 1.186 56 A CA 1.132 53.184 52.037 0.024 0.000 0.620 56 A CB -0.278 18.733 19.000 0.017 0.000 0.822 56 A HN 0.203 nan 8.150 nan 0.000 0.443 57 I N 1.038 121.627 120.570 0.032 0.000 2.252 57 I HA -0.188 4.019 4.170 0.062 0.000 0.245 57 I C 3.121 179.284 176.117 0.076 0.000 1.102 57 I CA 0.191 61.518 61.300 0.045 0.000 1.385 57 I CB -2.051 35.953 38.000 0.008 0.000 1.064 57 I HN 0.510 nan 8.210 nan 0.000 0.414 58 A N 1.281 124.131 122.820 0.050 0.000 1.883 58 A HA -0.214 4.148 4.320 0.070 0.000 0.217 58 A C 2.170 179.827 177.584 0.121 0.000 1.186 58 A CA 1.863 53.944 52.037 0.073 0.000 0.624 58 A CB -0.756 18.267 19.000 0.037 0.000 0.822 58 A HN 0.460 nan 8.150 nan 0.000 0.444 59 N N 0.561 119.310 118.700 0.081 0.000 2.171 59 N HA -0.104 4.677 4.740 0.068 0.000 0.184 59 N C 1.885 177.440 175.510 0.075 0.000 1.021 59 N CA 1.492 54.583 53.050 0.068 0.000 0.854 59 N CB -0.298 38.213 38.487 0.041 0.000 0.994 59 N HN 0.709 nan 8.380 nan 0.000 0.426 60 S N 0.956 116.707 115.700 0.084 0.000 2.383 60 S HA -0.167 4.328 4.470 0.042 0.000 0.227 60 S C 1.711 176.371 174.600 0.101 0.000 1.026 60 S CA 1.081 59.326 58.200 0.074 0.000 0.981 60 S CB -0.127 63.115 63.200 0.070 0.000 0.818 60 S HN -0.002 nan 8.310 nan 0.000 0.472 61 F N 3.750 123.702 119.950 0.004 0.000 2.146 61 F HA -0.142 4.389 4.527 0.007 0.000 0.298 61 F C 1.265 177.067 175.800 0.005 0.000 1.096 61 F CA -0.532 57.471 58.000 0.006 0.000 1.275 61 F CB -0.169 38.835 39.000 0.007 0.000 1.008 61 F HN -0.409 nan 8.300 nan 0.000 0.480 62 A N 1.185 124.068 122.820 0.105 0.000 1.902 62 A HA -0.114 4.195 4.320 -0.019 0.000 0.217 62 A C 2.150 179.696 177.584 -0.064 0.000 1.181 62 A CA 0.700 52.744 52.037 0.011 0.000 0.623 62 A CB -0.594 18.446 19.000 0.067 0.000 0.818 62 A HN 0.218 nan 8.150 nan 0.000 0.443 63 R N -0.046 120.433 120.500 -0.035 0.000 2.096 63 R HA -0.243 4.076 4.340 -0.036 0.000 0.235 63 R C 2.490 178.740 176.300 -0.083 0.000 1.127 63 R CA 0.365 56.439 56.100 -0.044 0.000 0.968 63 R CB -0.247 30.043 30.300 -0.018 0.000 0.861 63 R HN 0.423 nan 8.270 nan 0.000 0.440 64 A N 0.983 123.726 122.820 -0.129 0.000 1.930 64 A HA -0.117 4.139 4.320 -0.107 0.000 0.217 64 A C 2.452 179.906 177.584 -0.216 0.000 1.175 64 A CA 0.998 52.935 52.037 -0.166 0.000 0.627 64 A CB -0.294 18.587 19.000 -0.199 0.000 0.815 64 A HN 0.200 nan 8.150 nan 0.000 0.443 65 L N 0.101 121.139 121.223 -0.308 0.000 2.017 65 L HA -0.108 4.067 4.340 -0.275 0.000 0.208 65 L C 1.746 178.533 176.870 -0.137 0.000 1.073 65 L CA 1.472 56.154 54.840 -0.265 0.000 0.745 65 L CB -0.751 41.132 42.059 -0.294 0.000 0.894 65 L HN 0.422 nan 8.230 nan 0.000 0.432 66 Q N -1.990 117.748 119.800 -0.104 0.000 2.472 66 Q HA -0.072 4.234 4.340 -0.055 0.000 0.208 66 Q C 1.202 177.169 176.000 -0.055 0.000 0.958 66 Q CA -0.145 55.621 55.803 -0.063 0.000 0.932 66 Q CB 0.165 28.877 28.738 -0.044 0.000 1.007 66 Q HN 0.329 nan 8.270 nan 0.000 0.508 67 S N -0.211 115.449 115.700 -0.067 0.000 2.421 67 S HA -0.006 4.440 4.470 -0.040 0.000 0.224 67 S C 1.569 176.140 174.600 -0.049 0.000 1.035 67 S CA 0.382 58.551 58.200 -0.052 0.000 0.953 67 S CB 0.289 63.457 63.200 -0.053 0.000 0.810 67 S HN -0.075 nan 8.310 nan 0.000 0.497 68 S N 2.391 118.052 115.700 -0.065 0.000 2.377 68 S HA -0.034 4.411 4.470 -0.041 0.000 0.223 68 S C 0.816 175.389 174.600 -0.043 0.000 1.030 68 S CA 0.766 58.934 58.200 -0.054 0.000 0.970 68 S CB -0.121 63.038 63.200 -0.069 0.000 0.830 68 S HN -0.328 nan 8.310 nan 0.000 0.473 69 I N 3.577 124.118 120.570 -0.050 0.000 2.311 69 I HA 0.039 4.191 4.170 -0.030 0.000 0.297 69 I C -0.731 175.368 176.117 -0.030 0.000 1.131 69 I CA -0.280 60.998 61.300 -0.036 0.000 1.289 69 I CB -0.240 37.738 38.000 -0.038 0.000 1.446 69 I HN -0.031 nan 8.210 nan 0.000 0.524 70 N N 5.998 124.684 118.700 -0.024 0.000 3.439 70 N HA 0.156 4.884 4.740 -0.020 0.000 0.343 70 N C -0.028 175.472 175.510 -0.017 0.000 1.597 70 N CA -0.724 52.314 53.050 -0.020 0.000 0.733 70 N CB 0.478 38.954 38.487 -0.020 0.000 1.973 70 N HN -0.268 nan 8.380 nan 0.000 0.646 71 E N -0.243 119.947 120.200 -0.017 0.000 2.437 71 E HA -0.175 4.165 4.350 -0.017 0.000 0.263 71 E C -0.400 176.190 176.600 -0.016 0.000 1.030 71 E CA -0.030 56.359 56.400 -0.018 0.000 0.934 71 E CB 0.662 30.350 29.700 -0.021 0.000 0.943 71 E HN -0.086 nan 8.360 nan 0.000 0.444 72 D N 3.729 124.119 120.400 -0.016 0.000 2.398 72 D HA -0.088 4.545 4.640 -0.012 0.000 0.250 72 D C -0.050 176.242 176.300 -0.015 0.000 1.287 72 D CA 0.318 54.309 54.000 -0.014 0.000 0.992 72 D CB -0.084 40.708 40.800 -0.014 0.000 1.071 72 D HN -0.028 nan 8.370 nan 0.000 0.514 73 K N 1.504 121.899 120.400 -0.008 0.000 7.055 73 K HA -0.235 4.092 4.320 0.013 0.000 0.623 73 K C -0.918 175.682 176.600 -0.001 0.000 2.571 73 K CA 0.069 56.357 56.287 0.003 0.000 1.982 73 K CB 0.118 32.618 32.500 -0.000 0.000 2.344 73 K HN 0.305 nan 8.250 nan 0.000 0.202 74 A N 4.589 127.426 122.820 0.028 0.000 2.303 74 A HA 0.167 4.453 4.320 -0.057 0.000 0.217 74 A C -0.243 177.272 177.584 -0.115 0.000 1.205 74 A CA -0.031 51.997 52.037 -0.016 0.000 0.875 74 A CB 0.114 19.137 19.000 0.038 0.000 0.910 74 A HN 0.163 nan 8.150 nan 0.000 0.501 75 H N -0.329 118.724 119.070 -0.029 0.000 3.013 75 H HA 0.432 4.969 4.556 -0.032 0.000 0.326 75 H C -1.628 173.675 175.328 -0.041 0.000 0.973 75 H CA -0.357 55.672 56.048 -0.031 0.000 1.369 75 H CB 1.239 30.989 29.762 -0.021 0.000 1.598 75 H HN 0.106 nan 8.280 nan 0.000 0.518 76 L N 3.541 124.771 121.223 0.011 0.000 2.316 76 L HA 0.236 4.569 4.340 -0.011 0.000 0.280 76 L C 0.754 177.597 176.870 -0.045 0.000 1.006 76 L CA -0.709 54.115 54.840 -0.026 0.000 0.836 76 L CB 0.688 42.709 42.059 -0.063 0.000 1.221 76 L HN 0.145 nan 8.230 nan 0.000 0.418 77 E N 2.430 122.625 120.200 -0.009 0.000 2.371 77 E HA 0.094 4.456 4.350 0.021 0.000 0.257 77 E C 0.821 177.414 176.600 -0.011 0.000 1.134 77 E CA -0.283 56.131 56.400 0.022 0.000 0.919 77 E CB 0.867 30.619 29.700 0.086 0.000 1.025 77 E HN 0.086 nan 8.360 nan 0.000 0.438 78 H N 1.507 120.585 119.070 0.014 0.000 2.321 78 H HA -0.138 4.394 4.556 -0.040 0.000 0.300 78 H C 0.319 175.626 175.328 -0.036 0.000 1.087 78 H CA 0.762 56.781 56.048 -0.048 0.000 1.319 78 H CB 0.317 30.004 29.762 -0.125 0.000 1.379 78 H HN 0.182 nan 8.280 nan 0.000 0.501 79 H N 0.821 119.893 119.070 0.005 0.000 3.275 79 H HA -0.244 4.333 4.556 0.036 0.000 0.306 79 H C -0.522 174.732 175.328 -0.122 0.000 0.881 79 H CA -0.169 55.863 56.048 -0.026 0.000 0.946 79 H CB -0.955 28.789 29.762 -0.029 0.000 1.536 79 H HN -0.083 nan 8.280 nan 0.000 0.332 80 H N 3.500 122.405 119.070 -0.274 0.000 3.268 80 H HA 0.100 4.488 4.556 -0.281 0.000 0.213 80 H C 0.512 175.606 175.328 -0.389 0.000 1.858 80 H CA 0.079 55.950 56.048 -0.294 0.000 1.386 80 H CB -0.421 29.241 29.762 -0.166 0.000 1.734 80 H HN -0.084 nan 8.280 nan 0.000 0.612 81 H N 0.898 119.580 119.070 -0.648 0.000 3.222 81 H HA 0.038 4.355 4.556 -0.399 0.000 0.315 81 H C -0.119 174.965 175.328 -0.407 0.000 1.116 81 H CA -0.505 55.240 56.048 -0.505 0.000 1.511 81 H CB 0.702 30.214 29.762 -0.418 0.000 2.059 81 H HN 0.442 nan 8.280 nan 0.000 0.420 82 H N 4.029 122.897 119.070 -0.336 0.000 2.268 82 H HA 0.073 4.400 4.556 -0.381 0.000 0.313 82 H C 0.569 175.418 175.328 -0.799 0.000 1.056 82 H CA 0.415 56.211 56.048 -0.420 0.000 1.369 82 H CB 1.107 30.764 29.762 -0.175 0.000 1.422 82 H HN 0.116 nan 8.280 nan 0.000 0.520 83 H N 0.000 118.966 119.070 -0.173 0.000 2.539 83 H HA 0.000 4.360 4.556 -0.327 0.000 0.296 83 H CA 0.000 55.958 56.048 -0.150 0.000 1.023 83 H CB 0.000 29.746 29.762 -0.027 0.000 1.292 83 H HN 0.000 nan 8.280 nan 0.000 0.496