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 2j7z_1_A DATA FIRST_RESID 1 DATA SEQUENCE KPVSLSYRcP cRFFESHVAR ANVKHLKILN TPNcALQIVA RLKNNNRQVc DATA SEQUENCE IDPKLKWIQE YLEKALNK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.595 176.600 -0.009 0.000 0.988 1 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 1 K CB 0.000 32.501 32.500 0.001 0.000 1.064 2 P HA -0.037 nan 4.420 nan 0.000 0.266 2 P C 0.568 177.847 177.300 -0.035 0.000 1.193 2 P CA -0.621 62.466 63.100 -0.021 0.000 0.770 2 P CB 0.674 32.360 31.700 -0.024 0.000 0.836 3 V N 1.286 121.180 119.914 -0.033 0.000 2.490 3 V HA -0.218 3.884 4.120 -0.030 0.000 0.250 3 V C 2.156 178.204 176.094 -0.077 0.000 1.061 3 V CA 2.332 64.606 62.300 -0.044 0.000 1.064 3 V CB -1.202 30.604 31.823 -0.028 0.000 0.670 3 V HN 0.774 nan 8.190 nan 0.000 0.461 4 S N -0.388 115.269 115.700 -0.072 0.000 2.474 4 S HA -0.058 4.394 4.470 -0.030 0.000 0.235 4 S C 1.678 176.195 174.600 -0.138 0.000 0.997 4 S CA 1.162 59.306 58.200 -0.093 0.000 0.949 4 S CB -0.102 63.060 63.200 -0.062 0.000 0.766 4 S HN 0.427 nan 8.310 nan 0.000 0.517 5 L N 0.840 121.988 121.223 -0.125 0.000 2.575 5 L HA 0.471 4.793 4.340 -0.030 0.000 0.228 5 L C 0.797 177.558 176.870 -0.181 0.000 1.075 5 L CA 0.328 55.084 54.840 -0.140 0.000 0.867 5 L CB 0.335 42.352 42.059 -0.069 0.000 1.097 5 L HN 0.315 nan 8.230 nan 0.000 0.485 6 S N -1.569 114.045 115.700 -0.143 0.000 2.562 6 S HA 0.178 4.630 4.470 -0.030 0.000 0.275 6 S C 0.415 174.927 174.600 -0.147 0.000 1.281 6 S CA -0.212 57.933 58.200 -0.092 0.000 1.045 6 S CB 0.481 63.662 63.200 -0.032 0.000 0.962 6 S HN 0.311 nan 8.310 nan 0.000 0.503 7 Y N 2.277 122.572 120.300 -0.008 0.000 2.462 7 Y HA 0.297 4.829 4.550 -0.030 0.000 0.261 7 Y C 1.236 177.127 175.900 -0.016 0.000 1.146 7 Y CA -0.246 57.848 58.100 -0.010 0.000 1.283 7 Y CB 0.407 38.861 38.460 -0.010 0.000 1.090 7 Y HN 0.411 nan 8.280 nan 0.000 0.526 8 R N 0.062 120.627 120.500 0.109 0.000 2.438 8 R HA 0.163 4.485 4.340 -0.030 0.000 0.287 8 R C -0.351 175.962 176.300 0.021 0.000 1.077 8 R CA -0.476 55.654 56.100 0.050 0.000 1.034 8 R CB 0.478 30.789 30.300 0.020 0.000 0.993 8 R HN 0.117 nan 8.270 nan 0.000 0.459 9 c N 5.266 123.871 118.600 0.007 0.000 2.538 9 c HA -0.001 4.551 4.570 -0.030 0.000 0.408 9 c C -0.614 173.467 174.090 -0.015 0.000 1.421 9 c CA -1.064 55.263 56.329 -0.003 0.000 1.642 9 c CB 0.137 42.638 42.510 -0.014 0.000 2.553 9 c HN 0.689 nan 8.230 nan 0.000 0.604 10 P HA -0.101 nan 4.420 nan 0.000 0.216 10 P C 0.128 177.426 177.300 -0.002 0.000 1.154 10 P CA 1.230 64.330 63.100 -0.002 0.000 0.865 10 P CB 0.070 31.773 31.700 0.006 0.000 0.789 11 c N 0.002 118.600 118.600 -0.004 0.000 2.223 11 c HA 0.282 4.834 4.570 -0.030 0.000 0.324 11 c C 1.718 175.770 174.090 -0.064 0.000 1.196 11 c CA -0.420 55.910 56.329 0.001 0.000 1.628 11 c CB -0.428 42.105 42.510 0.039 0.000 2.229 11 c HN 0.165 nan 8.230 nan 0.000 0.486 12 R N 1.373 121.786 120.500 -0.145 0.000 2.090 12 R HA 0.281 4.603 4.340 -0.030 0.000 0.219 12 R C -0.166 175.749 176.300 -0.641 0.000 1.100 12 R CA 1.173 57.014 56.100 -0.432 0.000 0.991 12 R CB 0.017 29.977 30.300 -0.566 0.000 0.893 12 R HN 0.577 nan 8.270 nan 0.000 0.443 13 F N -1.154 118.782 119.950 -0.024 0.000 2.654 13 F HA 0.500 5.008 4.527 -0.032 0.000 0.334 13 F C -0.446 175.349 175.800 -0.008 0.000 1.078 13 F CA -1.662 56.270 58.000 -0.112 0.000 0.986 13 F CB 1.297 40.208 39.000 -0.149 0.000 1.362 13 F HN -0.158 nan 8.300 nan 0.000 0.498 14 F N -1.513 118.556 119.950 0.199 0.000 2.643 14 F HA 0.734 5.240 4.527 -0.034 0.000 0.314 14 F C -1.199 174.627 175.800 0.043 0.000 1.096 14 F CA -1.323 56.725 58.000 0.080 0.000 0.953 14 F CB 1.115 40.129 39.000 0.024 0.000 1.345 14 F HN 0.287 nan 8.300 nan 0.000 0.468 15 E N 0.339 120.791 120.200 0.420 0.000 2.202 15 E HA 0.372 4.704 4.350 -0.030 0.000 0.272 15 E C -0.443 176.287 176.600 0.217 0.000 0.951 15 E CA -0.166 56.391 56.400 0.261 0.000 0.813 15 E CB 1.959 31.748 29.700 0.149 0.000 1.151 15 E HN 0.762 nan 8.360 nan 0.000 0.398 16 S N 0.981 116.700 115.700 0.033 0.000 2.650 16 S HA 0.137 4.589 4.470 -0.030 0.000 0.240 16 S C 0.290 174.698 174.600 -0.320 0.000 1.007 16 S CA -0.349 57.751 58.200 -0.166 0.000 0.984 16 S CB 0.038 63.114 63.200 -0.206 0.000 0.910 16 S HN 0.408 nan 8.310 nan 0.000 0.509 17 H N 0.903 120.039 119.070 0.110 0.000 2.562 17 H HA 0.433 4.967 4.556 -0.036 0.000 0.249 17 H C -0.718 174.678 175.328 0.113 0.000 1.195 17 H CA -0.370 55.739 56.048 0.101 0.000 0.938 17 H CB 0.584 30.389 29.762 0.072 0.000 1.891 17 H HN 0.207 nan 8.280 nan 0.000 0.595 18 V N 1.618 121.672 119.914 0.233 0.000 2.406 18 V HA 0.413 4.515 4.120 -0.030 0.000 0.272 18 V C 0.753 177.018 176.094 0.285 0.000 1.043 18 V CA -0.744 61.690 62.300 0.225 0.000 0.915 18 V CB 1.048 33.004 31.823 0.221 0.000 0.988 18 V HN 0.478 nan 8.190 nan 0.000 0.466 19 A N 4.973 127.859 122.820 0.110 0.000 2.366 19 A HA 0.386 4.688 4.320 -0.030 0.000 0.272 19 A C 1.389 178.778 177.584 -0.325 0.000 1.135 19 A CA -0.336 51.667 52.037 -0.056 0.000 0.804 19 A CB 0.135 19.097 19.000 -0.064 0.000 1.064 19 A HN 0.942 nan 8.150 nan 0.000 0.499 20 R N 2.335 122.297 120.500 -0.896 0.000 2.103 20 R HA -0.226 4.096 4.340 -0.030 0.000 0.242 20 R C 1.921 177.865 176.300 -0.593 0.000 1.142 20 R CA 2.047 57.326 56.100 -1.368 0.000 0.960 20 R CB -0.311 29.019 30.300 -1.617 0.000 0.858 20 R HN 0.833 nan 8.270 nan 0.000 0.439 21 A N 0.515 123.111 122.820 -0.372 0.000 2.019 21 A HA -0.167 4.135 4.320 -0.030 0.000 0.219 21 A C 1.680 179.177 177.584 -0.144 0.000 1.164 21 A CA 1.646 53.562 52.037 -0.201 0.000 0.644 21 A CB -0.439 18.477 19.000 -0.141 0.000 0.805 21 A HN 0.460 nan 8.150 nan 0.000 0.449 22 N N -0.571 118.042 118.700 -0.145 0.000 2.276 22 N HA 0.143 4.865 4.740 -0.030 0.000 0.212 22 N C -0.805 174.657 175.510 -0.081 0.000 1.127 22 N CA 0.061 53.060 53.050 -0.085 0.000 0.834 22 N CB 0.131 38.587 38.487 -0.052 0.000 1.014 22 N HN 0.069 nan 8.380 nan 0.000 0.491 23 V N 1.168 121.011 119.914 -0.117 0.000 2.398 23 V HA 0.211 4.313 4.120 -0.030 0.000 0.286 23 V C 1.285 177.351 176.094 -0.047 0.000 1.026 23 V CA -0.574 61.673 62.300 -0.088 0.000 0.868 23 V CB 1.673 33.424 31.823 -0.119 0.000 0.982 23 V HN 0.177 nan 8.190 nan 0.000 0.443 24 K N 3.257 123.611 120.400 -0.077 0.000 2.098 24 K HA 0.058 4.360 4.320 -0.030 0.000 0.203 24 K C 0.261 176.908 176.600 0.078 0.000 1.051 24 K CA 1.101 57.363 56.287 -0.042 0.000 0.957 24 K CB 0.249 32.669 32.500 -0.134 0.000 0.738 24 K HN 1.010 nan 8.250 nan 0.000 0.447 25 H N -2.950 116.181 119.070 0.101 0.000 3.024 25 H HA 0.331 4.876 4.556 -0.017 0.000 0.324 25 H C -1.686 173.715 175.328 0.122 0.000 1.347 25 H CA -0.981 55.159 56.048 0.153 0.000 1.182 25 H CB 0.358 30.193 29.762 0.121 0.000 1.889 25 H HN -0.116 nan 8.280 nan 0.000 0.528 26 L N 1.804 123.259 121.223 0.386 0.000 2.296 26 L HA 0.449 4.771 4.340 -0.030 0.000 0.286 26 L C -0.051 176.981 176.870 0.271 0.000 1.023 26 L CA -0.790 54.200 54.840 0.249 0.000 0.812 26 L CB 1.621 43.769 42.059 0.149 0.000 1.223 26 L HN 0.635 nan 8.230 nan 0.000 0.421 27 K N 4.509 125.048 120.400 0.231 0.000 2.211 27 K HA 0.448 4.750 4.320 -0.030 0.000 0.275 27 K C -0.904 175.745 176.600 0.083 0.000 1.024 27 K CA -0.640 55.733 56.287 0.144 0.000 0.887 27 K CB 0.968 33.558 32.500 0.151 0.000 1.084 27 K HN 0.412 nan 8.250 nan 0.000 0.463 28 I N 6.810 127.414 120.570 0.056 0.000 2.330 28 I HA 0.192 4.344 4.170 -0.030 0.000 0.286 28 I C 0.073 176.204 176.117 0.022 0.000 1.025 28 I CA -0.749 60.572 61.300 0.034 0.000 1.197 28 I CB 0.605 38.624 38.000 0.031 0.000 1.358 28 I HN 0.608 nan 8.210 nan 0.000 0.467 29 L N 5.439 126.673 121.223 0.019 0.000 2.453 29 L HA 0.129 4.451 4.340 -0.030 0.000 0.272 29 L C 1.189 178.064 176.870 0.007 0.000 1.182 29 L CA 0.150 54.998 54.840 0.013 0.000 0.858 29 L CB 0.117 42.184 42.059 0.013 0.000 1.120 29 L HN 0.608 nan 8.230 nan 0.000 0.474 30 N N 1.667 120.370 118.700 0.005 0.000 3.245 30 N HA 0.034 4.756 4.740 -0.030 0.000 0.296 30 N C -0.488 175.024 175.510 0.003 0.000 1.254 30 N CA -0.283 52.769 53.050 0.003 0.000 1.190 30 N CB 0.171 38.659 38.487 0.002 0.000 1.460 30 N HN 0.707 nan 8.380 nan 0.000 0.538 31 T N -1.027 113.529 114.554 0.004 0.000 3.327 31 T HA 0.284 4.616 4.350 -0.030 0.000 0.373 31 T C -1.723 172.979 174.700 0.004 0.000 1.589 31 T CA -1.579 60.524 62.100 0.005 0.000 1.497 31 T CB 1.374 70.245 68.868 0.006 0.000 1.032 31 T HN 0.170 nan 8.240 nan 0.000 0.640 32 P HA -0.062 nan 4.420 nan 0.000 0.225 32 P C 0.786 178.089 177.300 0.003 0.000 1.148 32 P CA 0.692 63.793 63.100 0.002 0.000 0.779 32 P CB 0.180 31.881 31.700 0.002 0.000 0.780 33 N N -0.674 118.031 118.700 0.008 0.000 2.494 33 N HA -0.022 4.700 4.740 -0.030 0.000 0.182 33 N C 0.625 176.139 175.510 0.006 0.000 1.076 33 N CA 0.439 53.494 53.050 0.010 0.000 0.908 33 N CB -0.423 38.076 38.487 0.020 0.000 0.967 33 N HN 0.250 nan 8.380 nan 0.000 0.449 34 c N -0.415 118.188 118.600 0.004 0.000 2.454 34 c HA 0.655 5.207 4.570 -0.030 0.000 0.336 34 c C 1.924 176.013 174.090 -0.001 0.000 1.189 34 c CA -1.041 55.288 56.329 0.001 0.000 1.877 34 c CB 1.312 43.823 42.510 0.002 0.000 2.348 34 c HN 0.324 nan 8.230 nan 0.000 0.508 35 A N 1.511 124.332 122.820 0.000 0.000 1.929 35 A HA 0.164 4.466 4.320 -0.030 0.000 0.216 35 A C 0.591 178.176 177.584 0.002 0.000 1.176 35 A CA 1.148 53.187 52.037 0.004 0.000 0.628 35 A CB -0.230 18.780 19.000 0.016 0.000 0.816 35 A HN 0.788 nan 8.150 nan 0.000 0.444 36 L N -0.086 121.144 121.223 0.012 0.000 2.294 36 L HA 0.338 4.660 4.340 -0.030 0.000 0.283 36 L C 0.400 177.271 176.870 0.002 0.000 1.015 36 L CA -0.224 54.622 54.840 0.010 0.000 0.831 36 L CB 1.574 43.669 42.059 0.060 0.000 1.217 36 L HN 0.316 nan 8.230 nan 0.000 0.420 37 Q N 2.817 122.609 119.800 -0.013 0.000 2.246 37 Q HA 0.358 4.680 4.340 -0.030 0.000 0.222 37 Q C -0.070 175.927 176.000 -0.004 0.000 0.851 37 Q CA 0.131 55.930 55.803 -0.006 0.000 0.945 37 Q CB 1.207 29.939 28.738 -0.009 0.000 1.122 37 Q HN 0.603 nan 8.270 nan 0.000 0.508 38 I N 1.597 122.154 120.570 -0.022 0.000 2.315 38 I HA 0.257 4.409 4.170 -0.030 0.000 0.291 38 I C -0.598 175.517 176.117 -0.003 0.000 1.006 38 I CA -0.734 60.552 61.300 -0.024 0.000 1.265 38 I CB 1.297 39.248 38.000 -0.081 0.000 1.387 38 I HN -0.232 nan 8.210 nan 0.000 0.475 39 V N 5.566 125.497 119.914 0.028 0.000 2.540 39 V HA 0.646 4.748 4.120 -0.030 0.000 0.302 39 V C 0.162 176.289 176.094 0.056 0.000 1.035 39 V CA -0.585 61.743 62.300 0.046 0.000 0.873 39 V CB 1.807 33.667 31.823 0.062 0.000 0.992 39 V HN 0.838 nan 8.190 nan 0.000 0.428 40 A N 4.271 127.113 122.820 0.037 0.000 2.304 40 A HA 0.839 5.141 4.320 -0.030 0.000 0.323 40 A C -0.283 177.279 177.584 -0.036 0.000 1.195 40 A CA -0.656 51.392 52.037 0.019 0.000 0.826 40 A CB 0.840 19.870 19.000 0.049 0.000 1.184 40 A HN 0.785 nan 8.150 nan 0.000 0.496 41 R N 2.959 123.357 120.500 -0.171 0.000 2.207 41 R HA 0.530 4.852 4.340 -0.030 0.000 0.334 41 R C -1.026 175.154 176.300 -0.200 0.000 1.013 41 R CA -0.259 55.689 56.100 -0.253 0.000 0.858 41 R CB -0.148 29.772 30.300 -0.635 0.000 1.094 41 R HN 0.670 nan 8.270 nan 0.000 0.457 42 L N 5.185 126.350 121.223 -0.097 0.000 2.395 42 L HA 0.261 4.583 4.340 -0.030 0.000 0.269 42 L C 1.304 178.137 176.870 -0.061 0.000 1.133 42 L CA -0.363 54.439 54.840 -0.063 0.000 0.812 42 L CB 1.058 43.102 42.059 -0.025 0.000 1.125 42 L HN 0.704 nan 8.230 nan 0.000 0.452 43 K N 1.560 121.930 120.400 -0.050 0.000 2.031 43 K HA -0.118 4.184 4.320 -0.030 0.000 0.205 43 K C 1.628 178.214 176.600 -0.022 0.000 1.049 43 K CA 1.768 58.034 56.287 -0.035 0.000 0.939 43 K CB -0.108 32.373 32.500 -0.031 0.000 0.717 43 K HN 0.759 nan 8.250 nan 0.000 0.438 44 N N 0.563 119.251 118.700 -0.020 0.000 2.331 44 N HA -0.148 4.574 4.740 -0.030 0.000 0.180 44 N C 1.131 176.635 175.510 -0.009 0.000 1.019 44 N CA 1.285 54.327 53.050 -0.013 0.000 0.881 44 N CB -0.170 38.309 38.487 -0.013 0.000 0.972 44 N HN 0.334 nan 8.380 nan 0.000 0.435 45 N N -1.252 117.442 118.700 -0.009 0.000 2.118 45 N HA 0.002 4.724 4.740 -0.030 0.000 0.226 45 N C -0.052 175.455 175.510 -0.004 0.000 1.305 45 N CA -0.290 52.758 53.050 -0.004 0.000 0.890 45 N CB 0.102 38.589 38.487 0.000 0.000 1.118 45 N HN 0.184 nan 8.380 nan 0.000 0.511 46 N N 0.770 119.463 118.700 -0.012 0.000 2.778 46 N HA -0.179 4.543 4.740 -0.030 0.000 0.249 46 N C -0.862 174.642 175.510 -0.010 0.000 1.069 46 N CA 0.230 53.272 53.050 -0.015 0.000 0.831 46 N CB -0.465 38.022 38.487 -0.002 0.000 1.142 46 N HN 0.434 nan 8.380 nan 0.000 0.573 47 R N 0.783 121.280 120.500 -0.006 0.000 2.679 47 R HA 0.202 4.524 4.340 -0.030 0.000 0.269 47 R C -0.036 176.265 176.300 0.001 0.000 1.076 47 R CA 0.275 56.378 56.100 0.005 0.000 1.160 47 R CB 0.500 30.807 30.300 0.013 0.000 1.054 47 R HN 0.235 nan 8.270 nan 0.000 0.507 48 Q N 1.047 120.857 119.800 0.016 0.000 2.307 48 Q HA 0.407 4.729 4.340 -0.030 0.000 0.262 48 Q C -1.241 174.781 176.000 0.037 0.000 0.961 48 Q CA -0.603 55.214 55.803 0.022 0.000 0.882 48 Q CB 2.321 31.081 28.738 0.036 0.000 1.264 48 Q HN 0.254 nan 8.270 nan 0.000 0.446 49 V N 1.966 121.905 119.914 0.042 0.000 2.638 49 V HA 0.305 4.407 4.120 -0.030 0.000 0.306 49 V C -0.389 175.748 176.094 0.071 0.000 1.052 49 V CA -0.931 61.407 62.300 0.063 0.000 0.885 49 V CB 1.922 33.785 31.823 0.067 0.000 0.999 49 V HN 0.911 nan 8.190 nan 0.000 0.424 50 c N 6.098 124.755 118.600 0.096 0.000 2.514 50 c HA 0.591 5.143 4.570 -0.030 0.000 0.392 50 c C 0.459 174.623 174.090 0.124 0.000 1.294 50 c CA -0.515 55.875 56.329 0.102 0.000 1.957 50 c CB -0.930 41.660 42.510 0.134 0.000 2.541 50 c HN 0.788 nan 8.230 nan 0.000 0.569 51 I N -0.116 120.474 120.570 0.033 0.000 2.910 51 I HA 0.559 4.711 4.170 -0.030 0.000 0.310 51 I C -0.375 175.585 176.117 -0.263 0.000 1.043 51 I CA -0.516 60.755 61.300 -0.049 0.000 1.053 51 I CB 1.177 39.111 38.000 -0.111 0.000 1.242 51 I HN 0.377 nan 8.210 nan 0.000 0.452 52 D N 4.200 124.290 120.400 -0.517 0.000 2.417 52 D HA 0.218 4.840 4.640 -0.030 0.000 0.250 52 D C -1.781 174.196 176.300 -0.539 0.000 1.166 52 D CA -1.826 51.610 54.000 -0.941 0.000 0.881 52 D CB 1.402 41.595 40.800 -1.012 0.000 1.164 52 D HN 0.301 nan 8.370 nan 0.000 0.467 53 P HA -0.138 nan 4.420 nan 0.000 0.218 53 P C 0.557 177.685 177.300 -0.285 0.000 1.146 53 P CA 1.236 64.157 63.100 -0.299 0.000 0.813 53 P CB 0.196 31.765 31.700 -0.219 0.000 0.778 54 K N -1.003 119.217 120.400 -0.299 0.000 2.505 54 K HA 0.046 4.348 4.320 -0.030 0.000 0.192 54 K C 0.302 176.748 176.600 -0.256 0.000 1.025 54 K CA -0.404 55.744 56.287 -0.232 0.000 1.086 54 K CB -0.466 31.925 32.500 -0.182 0.000 0.840 54 K HN 0.077 nan 8.250 nan 0.000 0.514 55 L N 2.208 123.219 121.223 -0.355 0.000 2.615 55 L HA -0.099 4.223 4.340 -0.030 0.000 0.271 55 L C 1.382 178.001 176.870 -0.418 0.000 1.183 55 L CA 0.780 55.376 54.840 -0.407 0.000 0.933 55 L CB 0.276 41.979 42.059 -0.592 0.000 1.199 55 L HN 0.049 nan 8.230 nan 0.000 0.487 56 K N 5.264 125.531 120.400 -0.223 0.000 2.066 56 K HA -0.239 4.063 4.320 -0.030 0.000 0.221 56 K C 1.554 178.112 176.600 -0.069 0.000 1.056 56 K CA 2.896 59.127 56.287 -0.094 0.000 0.950 56 K CB -0.383 32.142 32.500 0.041 0.000 0.726 56 K HN 0.896 nan 8.250 nan 0.000 0.456 57 W N 0.515 121.811 121.300 -0.008 0.000 2.937 57 W HA 0.004 4.662 4.660 -0.003 0.000 0.245 57 W C 1.223 177.759 176.519 0.028 0.000 1.306 57 W CA 0.051 57.404 57.345 0.015 0.000 1.470 57 W CB -0.662 28.807 29.460 0.015 0.000 1.132 57 W HN 0.081 nan 8.180 nan 0.000 0.675 58 I N 1.651 121.879 120.570 -0.570 0.000 2.099 58 I HA -0.383 3.769 4.170 -0.030 0.000 0.239 58 I C 2.984 179.085 176.117 -0.027 0.000 1.066 58 I CA 2.328 63.362 61.300 -0.442 0.000 1.324 58 I CB -0.869 36.782 38.000 -0.581 0.000 1.037 58 I HN 0.041 nan 8.210 nan 0.000 0.401 59 Q N 1.031 120.804 119.800 -0.046 0.000 2.077 59 Q HA -0.318 4.004 4.340 -0.030 0.000 0.206 59 Q C 2.163 178.216 176.000 0.089 0.000 0.989 59 Q CA 2.330 58.143 55.803 0.018 0.000 0.853 59 Q CB -0.142 28.591 28.738 -0.009 0.000 0.907 59 Q HN 0.486 nan 8.270 nan 0.000 0.418 60 E N -0.997 119.278 120.200 0.125 0.000 2.110 60 E HA -0.238 4.094 4.350 -0.030 0.000 0.193 60 E C 1.816 178.535 176.600 0.199 0.000 0.988 60 E CA 1.151 57.638 56.400 0.145 0.000 0.804 60 E CB -0.286 29.507 29.700 0.156 0.000 0.745 60 E HN 0.554 nan 8.360 nan 0.000 0.458 61 Y N 1.078 121.478 120.300 0.166 0.000 2.145 61 Y HA -0.221 4.312 4.550 -0.028 0.000 0.286 61 Y C 1.872 177.844 175.900 0.120 0.000 1.145 61 Y CA 1.803 60.021 58.100 0.197 0.000 1.148 61 Y CB -0.188 38.511 38.460 0.397 0.000 0.981 61 Y HN 0.020 nan 8.280 nan 0.000 0.507 62 L N -0.024 121.373 121.223 0.290 0.000 2.017 62 L HA -0.203 4.119 4.340 -0.030 0.000 0.208 62 L C 2.392 179.283 176.870 0.035 0.000 1.073 62 L CA 1.833 56.758 54.840 0.142 0.000 0.745 62 L CB -0.663 41.480 42.059 0.140 0.000 0.894 62 L HN 0.249 nan 8.230 nan 0.000 0.432 63 E N 0.225 120.452 120.200 0.045 0.000 2.118 63 E HA -0.231 4.101 4.350 -0.030 0.000 0.195 63 E C 2.183 178.779 176.600 -0.007 0.000 0.992 63 E CA 1.027 57.438 56.400 0.018 0.000 0.804 63 E CB -0.009 29.707 29.700 0.027 0.000 0.741 63 E HN 0.394 nan 8.360 nan 0.000 0.458 64 K N 0.356 120.744 120.400 -0.020 0.000 2.097 64 K HA -0.121 4.181 4.320 -0.030 0.000 0.206 64 K C 2.140 178.696 176.600 -0.073 0.000 1.049 64 K CA 1.073 57.332 56.287 -0.047 0.000 0.933 64 K CB -0.106 32.355 32.500 -0.066 0.000 0.717 64 K HN 0.053 nan 8.250 nan 0.000 0.442 65 A N 0.939 123.694 122.820 -0.108 0.000 2.067 65 A HA -0.061 4.241 4.320 -0.030 0.000 0.219 65 A C 1.899 179.453 177.584 -0.051 0.000 1.158 65 A CA 1.023 53.001 52.037 -0.099 0.000 0.661 65 A CB -0.308 18.617 19.000 -0.125 0.000 0.801 65 A HN 0.164 nan 8.150 nan 0.000 0.452 66 L N -0.792 120.411 121.223 -0.034 0.000 2.477 66 L HA 0.088 4.410 4.340 -0.030 0.000 0.220 66 L C 0.162 177.023 176.870 -0.016 0.000 1.106 66 L CA 0.157 54.986 54.840 -0.019 0.000 0.851 66 L CB -0.128 41.925 42.059 -0.009 0.000 0.994 66 L HN 0.250 nan 8.230 nan 0.000 0.462 67 N N 1.013 119.702 118.700 -0.019 0.000 3.040 67 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