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 2qow_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVTIRLARHG AKKRPFYQVV VADSRNARNG RFIERVGFFN PIASEKEEGT DATA SEQUENCE RLDLDRIAHW VGQGATISDR VAALIKEVNK 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 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.272 176.300 -0.047 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 V N 5.223 125.098 119.914 -0.067 0.000 2.398 2 V HA 1.010 5.130 4.120 0.000 0.000 0.286 2 V C -0.408 175.611 176.094 -0.126 0.000 1.026 2 V CA 0.812 63.032 62.300 -0.133 0.000 0.868 2 V CB 1.646 33.332 31.823 -0.228 0.000 0.982 2 V HN 1.028 nan 8.190 nan 0.000 0.443 3 T N 4.590 119.065 114.554 -0.133 0.000 2.804 3 T HA 0.666 5.017 4.350 0.000 0.000 0.290 3 T C -0.674 173.954 174.700 -0.120 0.000 1.099 3 T CA -0.814 61.227 62.100 -0.100 0.000 1.011 3 T CB 1.700 70.533 68.868 -0.059 0.000 1.291 3 T HN 0.567 nan 8.240 nan 0.000 0.523 4 I N 2.140 122.662 120.570 -0.080 0.000 2.382 4 I HA 0.497 4.667 4.170 0.000 0.000 0.285 4 I C 0.442 176.529 176.117 -0.048 0.000 1.007 4 I CA -0.963 60.296 61.300 -0.069 0.000 1.142 4 I CB 1.173 39.149 38.000 -0.040 0.000 1.289 4 I HN 0.737 nan 8.210 nan 0.000 0.453 5 R N 5.293 125.770 120.500 -0.038 0.000 3.084 5 R HA 0.909 5.249 4.340 0.000 0.000 0.234 5 R C -1.520 174.780 176.300 -0.000 0.000 1.433 5 R CA -1.018 55.069 56.100 -0.022 0.000 1.053 5 R CB 0.963 31.261 30.300 -0.003 0.000 1.449 5 R HN 0.228 nan 8.270 nan 0.000 0.505 6 L N 0.058 121.302 121.223 0.035 0.000 2.342 6 L HA 0.742 5.082 4.340 0.000 0.000 0.271 6 L C -0.743 176.246 176.870 0.197 0.000 1.008 6 L CA -0.677 54.231 54.840 0.113 0.000 0.818 6 L CB 2.106 44.234 42.059 0.116 0.000 1.296 6 L HN 0.901 nan 8.230 nan 0.000 0.427 7 A N 1.867 124.816 122.820 0.215 0.000 2.343 7 A HA 0.685 5.005 4.320 0.000 0.000 0.316 7 A C -0.541 177.192 177.584 0.248 0.000 1.104 7 A CA -0.684 51.498 52.037 0.240 0.000 0.768 7 A CB 1.056 20.218 19.000 0.269 0.000 1.213 7 A HN 0.684 nan 8.150 nan 0.000 0.456 8 R N 1.889 122.451 120.500 0.103 0.000 2.248 8 R HA 0.266 4.606 4.340 0.000 0.000 0.337 8 R C -0.584 175.761 176.300 0.075 0.000 1.106 8 R CA -0.163 55.841 56.100 -0.161 0.000 0.959 8 R CB -0.039 30.040 30.300 -0.368 0.000 1.075 8 R HN 0.924 nan 8.270 nan 0.000 0.480 9 H N 1.740 120.777 119.070 -0.056 0.000 2.654 9 H HA 0.215 4.771 4.556 0.000 0.000 0.264 9 H C 1.037 176.329 175.328 -0.060 0.000 0.954 9 H CA 0.583 56.607 56.048 -0.040 0.000 1.199 9 H CB 0.673 30.416 29.762 -0.032 0.000 1.446 9 H HN 0.721 nan 8.280 nan 0.000 0.516 10 G N 0.325 109.180 108.800 0.091 0.000 2.636 10 G HA2 0.369 4.330 3.960 0.000 0.000 0.246 10 G HA3 0.369 4.330 3.960 0.000 0.000 0.246 10 G C 0.332 175.228 174.900 -0.006 0.000 1.216 10 G CA 0.083 45.211 45.100 0.047 0.000 0.854 10 G HN 0.464 nan 8.290 nan 0.000 0.572 11 A N 0.474 123.289 122.820 -0.008 0.000 2.325 11 A HA 0.435 4.755 4.320 0.000 0.000 0.260 11 A C 1.093 178.673 177.584 -0.007 0.000 1.133 11 A CA -0.193 51.835 52.037 -0.015 0.000 0.801 11 A CB 0.209 19.201 19.000 -0.013 0.000 1.092 11 A HN 0.702 nan 8.150 nan 0.000 0.504 12 K N -0.050 120.346 120.400 -0.006 0.000 2.414 12 K HA 0.022 4.342 4.320 0.000 0.000 0.272 12 K C 0.747 177.355 176.600 0.014 0.000 0.993 12 K CA 0.939 57.227 56.287 0.002 0.000 0.964 12 K CB 0.477 32.977 32.500 0.001 0.000 0.925 12 K HN 0.828 nan 8.250 nan 0.000 0.487 13 K N 1.372 121.787 120.400 0.024 0.000 5.503 13 K HA -0.261 4.059 4.320 0.000 0.000 0.447 13 K C -0.414 176.215 176.600 0.047 0.000 0.396 13 K CA 2.106 58.414 56.287 0.035 0.000 1.904 13 K CB -0.663 31.853 32.500 0.027 0.000 0.786 13 K HN 0.762 nan 8.250 nan 0.000 0.639 14 R N 1.611 122.136 120.500 0.042 0.000 2.575 14 R HA 0.295 4.635 4.340 0.000 0.000 0.281 14 R C -2.335 174.004 176.300 0.065 0.000 1.272 14 R CA -1.641 54.493 56.100 0.057 0.000 1.417 14 R CB 1.432 31.761 30.300 0.049 0.000 1.121 14 R HN 0.252 nan 8.270 nan 0.000 0.583 15 P HA 0.097 nan 4.420 nan 0.000 0.293 15 P C -0.637 176.736 177.300 0.122 0.000 1.298 15 P CA -0.159 62.946 63.100 0.008 0.000 0.757 15 P CB 0.767 32.407 31.700 -0.101 0.000 1.262 16 F N -0.622 119.238 119.950 -0.151 0.000 3.508 16 F HA 0.269 4.796 4.527 0.000 0.000 0.414 16 F C -1.399 174.405 175.800 0.006 0.000 1.119 16 F CA -0.672 57.318 58.000 -0.016 0.000 1.383 16 F CB -0.337 38.639 39.000 -0.040 0.000 2.460 16 F HN 0.024 nan 8.300 nan 0.000 0.737 17 Y N 2.988 123.409 120.300 0.201 0.000 2.569 17 Y HA 0.216 4.766 4.550 0.000 0.000 0.332 17 Y C 0.737 176.775 175.900 0.229 0.000 1.120 17 Y CA 0.332 58.582 58.100 0.250 0.000 1.416 17 Y CB 0.429 39.053 38.460 0.274 0.000 1.210 17 Y HN 0.475 nan 8.280 nan 0.000 0.528 18 Q N 3.253 123.218 119.800 0.274 0.000 2.347 18 Q HA 0.415 4.755 4.340 0.000 0.000 0.262 18 Q C -1.003 175.054 176.000 0.094 0.000 0.980 18 Q CA -0.726 55.191 55.803 0.190 0.000 0.867 18 Q CB 1.018 29.721 28.738 -0.057 0.000 1.242 18 Q HN 0.594 nan 8.270 nan 0.000 0.453 19 V N 4.096 124.089 119.914 0.133 0.000 2.694 19 V HA 0.116 4.236 4.120 0.000 0.000 0.306 19 V C 0.052 176.129 176.094 -0.027 0.000 1.054 19 V CA 0.345 62.674 62.300 0.048 0.000 1.161 19 V CB 0.994 32.844 31.823 0.046 0.000 0.916 19 V HN 0.608 nan 8.190 nan 0.000 0.490 20 V N 5.576 125.454 119.914 -0.059 0.000 3.000 20 V HA 0.496 4.616 4.120 0.000 0.000 0.300 20 V C -0.901 175.145 176.094 -0.080 0.000 1.251 20 V CA -0.474 61.753 62.300 -0.122 0.000 0.972 20 V CB 2.687 34.331 31.823 -0.298 0.000 1.065 20 V HN 0.551 nan 8.190 nan 0.000 0.431 21 V N 5.974 125.839 119.914 -0.082 0.000 2.383 21 V HA 0.955 5.075 4.120 0.000 0.000 0.275 21 V C 0.516 176.512 176.094 -0.165 0.000 1.036 21 V CA 0.688 62.871 62.300 -0.196 0.000 0.889 21 V CB 0.730 32.297 31.823 -0.428 0.000 0.985 21 V HN 1.365 nan 8.190 nan 0.000 0.459 22 A N 3.886 126.612 122.820 -0.155 0.000 2.529 22 A HA 0.620 4.940 4.320 0.000 0.000 0.296 22 A C -0.988 176.526 177.584 -0.115 0.000 1.205 22 A CA -0.621 51.367 52.037 -0.082 0.000 0.671 22 A CB 1.200 20.244 19.000 0.074 0.000 1.301 22 A HN 0.644 nan 8.150 nan 0.000 0.450 23 D N 0.352 120.712 120.400 -0.067 0.000 2.341 23 D HA 0.217 4.857 4.640 0.000 0.000 0.245 23 D C 0.887 177.167 176.300 -0.034 0.000 1.106 23 D CA 0.674 54.639 54.000 -0.059 0.000 0.905 23 D CB 1.208 41.985 40.800 -0.038 0.000 1.202 23 D HN 0.577 nan 8.370 nan 0.000 0.426 24 S N 2.899 118.578 115.700 -0.034 0.000 3.033 24 S HA 0.143 4.613 4.470 0.000 0.000 0.258 24 S C 0.733 175.328 174.600 -0.010 0.000 1.207 24 S CA -0.220 57.967 58.200 -0.021 0.000 1.248 24 S CB 0.016 63.203 63.200 -0.023 0.000 0.932 24 S HN 0.449 nan 8.310 nan 0.000 0.472 25 R N 0.112 120.609 120.500 -0.005 0.000 2.591 25 R HA 0.336 4.676 4.340 0.000 0.000 0.288 25 R C -0.347 175.957 176.300 0.007 0.000 0.947 25 R CA -0.105 55.995 56.100 0.000 0.000 1.085 25 R CB 0.198 30.497 30.300 -0.003 0.000 1.618 25 R HN 0.468 nan 8.270 nan 0.000 0.524 26 N N 0.460 119.168 118.700 0.014 0.000 2.515 26 N HA 0.482 5.222 4.740 0.000 0.000 0.279 26 N C -0.503 175.029 175.510 0.037 0.000 1.164 26 N CA -0.227 52.839 53.050 0.026 0.000 0.982 26 N CB 1.310 39.819 38.487 0.037 0.000 1.170 26 N HN 0.080 nan 8.380 nan 0.000 0.474 27 A N 1.300 124.143 122.820 0.039 0.000 2.406 27 A HA 0.080 4.400 4.320 0.000 0.000 0.243 27 A C 1.144 178.767 177.584 0.066 0.000 1.082 27 A CA -0.296 51.766 52.037 0.043 0.000 0.786 27 A CB 0.316 19.335 19.000 0.032 0.000 1.029 27 A HN 0.905 nan 8.150 nan 0.000 0.495 28 R N 1.742 122.282 120.500 0.066 0.000 2.249 28 R HA -0.233 4.107 4.340 0.000 0.000 0.229 28 R C 0.939 177.317 176.300 0.128 0.000 1.104 28 R CA 2.347 58.502 56.100 0.092 0.000 0.876 28 R CB -1.055 29.297 30.300 0.087 0.000 0.871 28 R HN 0.741 nan 8.270 nan 0.000 0.426 29 N N 1.363 120.126 118.700 0.104 0.000 2.571 29 N HA 0.026 4.766 4.740 0.000 0.000 0.189 29 N C 0.846 176.450 175.510 0.158 0.000 1.154 29 N CA 1.006 54.130 53.050 0.124 0.000 0.907 29 N CB -0.185 38.238 38.487 -0.106 0.000 0.977 29 N HN 0.509 nan 8.380 nan 0.000 0.449 30 G N 0.985 109.862 108.800 0.129 0.000 2.647 30 G HA2 -0.023 3.937 3.960 0.000 0.000 0.271 30 G HA3 -0.023 3.937 3.960 0.000 0.000 0.271 30 G C 0.291 175.306 174.900 0.192 0.000 1.300 30 G CA -0.484 44.686 45.100 0.117 0.000 0.997 30 G HN 0.278 nan 8.290 nan 0.000 0.533 31 R N -1.091 119.459 120.500 0.084 0.000 2.705 31 R HA 0.149 4.489 4.340 0.000 0.000 0.264 31 R C -0.773 175.589 176.300 0.103 0.000 0.988 31 R CA 0.693 56.783 56.100 -0.016 0.000 1.103 31 R CB -0.118 30.141 30.300 -0.069 0.000 0.950 31 R HN 0.580 nan 8.270 nan 0.000 0.427 32 F N 0.854 120.814 119.950 0.017 0.000 2.628 32 F HA 0.350 4.877 4.527 0.000 0.000 0.309 32 F C 0.238 176.037 175.800 -0.001 0.000 1.108 32 F CA -1.243 56.756 58.000 -0.002 0.000 0.971 32 F CB 0.630 39.639 39.000 0.015 0.000 1.279 32 F HN 0.304 nan 8.300 nan 0.000 0.441 33 I N 0.719 121.369 120.570 0.133 0.000 2.090 33 I HA -0.114 4.056 4.170 0.000 0.000 0.236 33 I C 0.614 176.882 176.117 0.251 0.000 1.064 33 I CA 1.697 63.052 61.300 0.090 0.000 1.324 33 I CB -0.201 37.780 38.000 -0.031 0.000 1.044 33 I HN 0.816 nan 8.210 nan 0.000 0.399 34 E N 0.700 121.114 120.200 0.356 0.000 2.366 34 E HA 0.414 4.764 4.350 0.000 0.000 0.278 34 E C -0.639 176.148 176.600 0.312 0.000 0.923 34 E CA -0.973 55.680 56.400 0.422 0.000 0.761 34 E CB 1.955 31.916 29.700 0.434 0.000 1.231 34 E HN -0.060 nan 8.360 nan 0.000 0.443 35 R N 2.312 122.934 120.500 0.204 0.000 2.368 35 R HA 0.546 4.886 4.340 0.000 0.000 0.302 35 R C -1.678 174.657 176.300 0.058 0.000 1.002 35 R CA -0.653 55.410 56.100 -0.061 0.000 0.929 35 R CB 1.711 31.859 30.300 -0.253 0.000 1.073 35 R HN 0.460 nan 8.270 nan 0.000 0.464 36 V N 4.905 124.845 119.914 0.043 0.000 2.569 36 V HA 0.583 4.703 4.120 0.000 0.000 0.301 36 V C 0.130 176.269 176.094 0.075 0.000 1.044 36 V CA 0.644 62.998 62.300 0.089 0.000 0.874 36 V CB 1.176 33.078 31.823 0.132 0.000 1.002 36 V HN 1.099 nan 8.190 nan 0.000 0.424 37 G N 5.637 114.494 108.800 0.094 0.000 2.726 37 G HA2 -0.080 3.880 3.960 0.000 0.000 0.261 37 G HA3 -0.080 3.880 3.960 0.000 0.000 0.261 37 G C -0.758 174.256 174.900 0.191 0.000 1.352 37 G CA 0.883 46.032 45.100 0.081 0.000 0.906 37 G HN 2.309 nan 8.290 nan 0.000 0.566 38 F N -3.516 116.471 119.950 0.061 0.000 2.817 38 F HA 0.842 5.369 4.527 -0.000 0.000 0.317 38 F C -1.070 174.784 175.800 0.091 0.000 1.168 38 F CA -1.546 56.504 58.000 0.082 0.000 0.911 38 F CB 1.169 40.255 39.000 0.143 0.000 1.337 38 F HN 1.137 nan 8.300 nan 0.000 0.464 39 F N 1.732 121.763 119.950 0.135 0.000 2.626 39 F HA 0.707 5.234 4.527 0.000 0.000 0.311 39 F C -1.865 173.786 175.800 -0.249 0.000 1.088 39 F CA -0.759 57.193 58.000 -0.081 0.000 0.949 39 F CB 2.170 41.128 39.000 -0.070 0.000 1.322 39 F HN 0.821 nan 8.300 nan 0.000 0.461 40 N N 4.066 121.796 118.700 -1.617 0.000 2.519 40 N HA 0.434 5.174 4.740 0.000 0.000 0.291 40 N C -2.825 171.908 175.510 -1.294 0.000 1.107 40 N CA -1.876 50.425 53.050 -1.249 0.000 0.904 40 N CB 2.625 40.659 38.487 -0.754 0.000 1.500 40 N HN 0.297 nan 8.380 nan 0.000 0.510 41 P HA 0.157 nan 4.420 nan 0.000 0.249 41 P C -0.218 177.039 177.300 -0.072 0.000 1.593 41 P CA 0.154 63.171 63.100 -0.139 0.000 0.896 41 P CB 0.219 32.083 31.700 0.273 0.000 1.581 42 I N -1.061 119.419 120.570 -0.150 0.000 3.078 42 I HA 0.415 4.585 4.170 0.000 0.000 0.286 42 I C 1.076 177.152 176.117 -0.067 0.000 0.586 42 I CA -0.021 61.244 61.300 -0.059 0.000 3.050 42 I CB -0.869 37.122 38.000 -0.016 0.000 1.530 42 I HN 0.064 nan 8.210 nan 0.000 0.533 43 A N 1.530 124.318 122.820 -0.052 0.000 6.366 43 A HA -0.091 4.229 4.320 0.000 0.000 0.248 43 A C 0.398 177.973 177.584 -0.015 0.000 2.181 43 A CA 1.463 53.480 52.037 -0.033 0.000 0.702 43 A CB -1.705 17.258 19.000 -0.062 0.000 1.003 43 A HN 1.750 nan 8.150 nan 0.000 0.367 44 S N -2.250 113.445 115.700 -0.009 0.000 3.895 44 S HA 0.397 4.867 4.470 0.000 0.000 0.096 44 S C -0.089 174.512 174.600 0.000 0.000 0.858 44 S CA 1.206 59.404 58.200 -0.002 0.000 0.827 44 S CB -0.152 63.050 63.200 0.003 0.000 1.078 44 S HN 2.379 nan 8.310 nan 0.000 0.717 45 E N 2.176 122.374 120.200 -0.002 0.000 2.883 45 E HA -0.236 4.114 4.350 0.000 0.000 0.271 45 E C 0.229 176.833 176.600 0.007 0.000 1.049 45 E CA 1.400 57.801 56.400 0.001 0.000 0.817 45 E CB -1.325 28.376 29.700 0.001 0.000 1.407 45 E HN 1.030 nan 8.360 nan 0.000 0.434 46 K N 1.059 121.465 120.400 0.010 0.000 3.387 46 K HA 0.019 4.339 4.320 0.000 0.000 0.300 46 K C 0.165 176.779 176.600 0.024 0.000 0.980 46 K CA 0.371 56.668 56.287 0.017 0.000 1.098 46 K CB 0.185 32.698 32.500 0.020 0.000 1.227 46 K HN -0.089 nan 8.250 nan 0.000 0.367 47 E N -0.315 119.898 120.200 0.021 0.000 2.791 47 E HA -0.215 4.135 4.350 0.000 0.000 0.271 47 E C -0.474 176.149 176.600 0.038 0.000 1.044 47 E CA 1.619 58.034 56.400 0.026 0.000 0.814 47 E CB -1.352 28.364 29.700 0.026 0.000 1.400 47 E HN 0.813 nan 8.360 nan 0.000 0.423 48 E N -2.719 117.503 120.200 0.036 0.000 2.398 48 E HA 0.600 4.950 4.350 0.000 0.000 0.280 48 E C 0.310 176.922 176.600 0.019 0.000 1.122 48 E CA 0.237 56.668 56.400 0.052 0.000 0.873 48 E CB 0.651 30.422 29.700 0.117 0.000 1.294 48 E HN -0.012 nan 8.360 nan 0.000 0.435 49 G N -0.109 108.687 108.800 -0.007 0.000 3.198 49 G HA2 0.334 4.294 3.960 0.000 0.000 0.212 49 G HA3 0.334 4.294 3.960 0.000 0.000 0.212 49 G C -0.554 174.248 174.900 -0.165 0.000 1.467 49 G CA 0.573 45.627 45.100 -0.077 0.000 0.740 49 G HN 0.605 nan 8.290 nan 0.000 0.930 50 T N 0.878 115.311 114.554 -0.202 0.000 4.391 50 T HA 0.383 4.733 4.350 0.000 0.000 0.384 50 T C -0.598 173.847 174.700 -0.425 0.000 1.000 50 T CA -0.748 61.131 62.100 -0.368 0.000 1.038 50 T CB 2.113 70.904 68.868 -0.129 0.000 1.175 50 T HN 0.305 nan 8.240 nan 0.000 0.466 51 R N 1.409 121.410 120.500 -0.832 0.000 2.745 51 R HA 0.778 5.118 4.340 0.000 0.000 0.251 51 R C 0.678 176.785 176.300 -0.323 0.000 1.257 51 R CA -0.357 55.433 56.100 -0.517 0.000 1.102 51 R CB 0.054 30.017 30.300 -0.562 0.000 1.151 51 R HN 0.445 nan 8.270 nan 0.000 0.571 52 L N -2.024 119.092 121.223 -0.178 0.000 2.459 52 L HA 0.101 4.441 4.340 0.000 0.000 0.276 52 L C -1.295 175.558 176.870 -0.028 0.000 1.104 52 L CA 0.514 55.303 54.840 -0.086 0.000 1.393 52 L CB 0.047 42.068 42.059 -0.063 0.000 2.603 52 L HN 0.755 nan 8.230 nan 0.000 0.550 53 D N 0.985 121.371 120.400 -0.023 0.000 3.620 53 D HA -0.188 4.452 4.640 0.000 0.000 0.237 53 D C 0.849 177.163 176.300 0.024 0.000 1.111 53 D CA 0.814 54.819 54.000 0.009 0.000 1.070 53 D CB -0.527 40.292 40.800 0.032 0.000 0.891 53 D HN 0.361 nan 8.370 nan 0.000 0.412 54 L N 2.391 123.623 121.223 0.014 0.000 2.005 54 L HA -0.172 4.168 4.340 0.000 0.000 0.207 54 L C 2.494 179.384 176.870 0.033 0.000 1.072 54 L CA 1.729 56.583 54.840 0.023 0.000 0.744 54 L CB -0.585 41.481 42.059 0.011 0.000 0.895 54 L HN 0.469 nan 8.230 nan 0.000 0.433 55 D N -0.411 120.001 120.400 0.020 0.000 2.200 55 D HA -0.280 4.360 4.640 0.000 0.000 0.192 55 D C 2.113 178.426 176.300 0.021 0.000 1.008 55 D CA 1.448 55.455 54.000 0.012 0.000 0.872 55 D CB -0.222 40.576 40.800 -0.004 0.000 0.923 55 D HN 0.099 nan 8.370 nan 0.000 0.447 56 R N -0.102 120.423 120.500 0.042 0.000 2.062 56 R HA 0.071 4.412 4.340 0.000 0.000 0.226 56 R C 2.478 178.867 176.300 0.149 0.000 1.125 56 R CA 0.454 56.597 56.100 0.072 0.000 0.966 56 R CB -0.772 29.591 30.300 0.105 0.000 0.861 56 R HN 0.326 nan 8.270 nan 0.000 0.433 57 I N 1.351 122.012 120.570 0.153 0.000 2.143 57 I HA -0.315 3.855 4.170 0.000 0.000 0.245 57 I C 2.419 178.642 176.117 0.176 0.000 1.068 57 I CA 1.755 63.163 61.300 0.182 0.000 1.326 57 I CB -1.574 36.488 38.000 0.104 0.000 1.028 57 I HN 0.066 nan 8.210 nan 0.000 0.412 58 A N 0.249 123.137 122.820 0.113 0.000 1.859 58 A HA -0.338 3.982 4.320 0.000 0.000 0.217 58 A C 2.289 179.937 177.584 0.106 0.000 1.198 58 A CA 2.453 54.545 52.037 0.092 0.000 0.629 58 A CB -1.357 17.680 19.000 0.062 0.000 0.830 58 A HN 0.564 nan 8.150 nan 0.000 0.446 59 H N -1.732 117.312 119.070 -0.044 0.000 2.330 59 H HA -0.264 4.292 4.556 0.000 0.000 0.290 59 H C 1.852 177.104 175.328 -0.127 0.000 1.111 59 H CA 2.504 58.461 56.048 -0.152 0.000 1.226 59 H CB -0.458 29.120 29.762 -0.307 0.000 1.355 59 H HN 0.719 nan 8.280 nan 0.000 0.485 60 W N -0.605 120.696 121.300 0.002 0.000 2.408 60 W HA -0.123 4.537 4.660 0.000 0.000 0.311 60 W C 2.740 179.227 176.519 -0.054 0.000 1.190 60 W CA 1.079 58.390 57.345 -0.057 0.000 1.321 60 W CB -0.534 28.931 29.460 0.009 0.000 1.143 60 W HN -0.027 nan 8.180 nan 0.000 0.501 61 V N 0.781 120.837 119.914 0.237 0.000 2.278 61 V HA -0.318 3.802 4.120 0.000 0.000 0.251 61 V C 2.223 178.362 176.094 0.075 0.000 1.062 61 V CA 2.114 64.489 62.300 0.126 0.000 1.038 61 V CB -1.839 30.037 31.823 0.089 0.000 0.646 61 V HN 0.441 nan 8.190 nan 0.000 0.447 62 G N -1.489 107.337 108.800 0.044 0.000 2.534 62 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 62 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 62 G C 1.290 176.184 174.900 -0.010 0.000 1.128 62 G CA 0.193 45.298 45.100 0.009 0.000 0.784 62 G HN 0.589 nan 8.290 nan 0.000 0.542 63 Q N -0.398 119.397 119.800 -0.010 0.000 2.212 63 Q HA 0.339 4.679 4.340 0.000 0.000 0.213 63 Q C 1.432 177.477 176.000 0.075 0.000 0.874 63 Q CA 0.191 55.991 55.803 -0.004 0.000 0.965 63 Q CB 0.451 29.143 28.738 -0.076 0.000 1.074 63 Q HN 0.427 nan 8.270 nan 0.000 0.473 64 G N 0.136 108.975 108.800 0.065 0.000 2.157 64 G HA2 -0.276 3.684 3.960 0.000 0.000 0.239 64 G HA3 -0.276 3.684 3.960 0.000 0.000 0.239 64 G C 0.240 175.177 174.900 0.061 0.000 0.982 64 G CA -0.073 45.061 45.100 0.056 0.000 0.650 64 G HN 0.516 nan 8.290 nan 0.000 0.527 65 A N -0.270 122.610 122.820 0.100 0.000 2.332 65 A HA 0.825 5.145 4.320 0.000 0.000 0.258 65 A C 0.918 178.521 177.584 0.032 0.000 1.087 65 A CA 1.314 53.388 52.037 0.061 0.000 0.802 65 A CB 0.587 19.665 19.000 0.130 0.000 1.042 65 A HN 0.721 nan 8.150 nan 0.000 0.489 66 T N -0.323 114.228 114.554 -0.006 0.000 2.765 66 T HA 0.702 5.052 4.350 0.000 0.000 0.251 66 T C -0.676 174.017 174.700 -0.013 0.000 1.027 66 T CA -0.018 62.078 62.100 -0.007 0.000 1.030 66 T CB 0.515 69.373 68.868 -0.018 0.000 1.935 66 T HN 1.046 nan 8.240 nan 0.000 0.563 67 I N 0.186 120.743 120.570 -0.022 0.000 2.718 67 I HA 0.383 4.553 4.170 0.000 0.000 0.287 67 I C -0.772 175.324 176.117 -0.036 0.000 1.645 67 I CA -0.229 61.054 61.300 -0.028 0.000 1.030 67 I CB 1.705 39.693 38.000 -0.019 0.000 1.470 67 I HN 0.611 nan 8.210 nan 0.000 0.455 68 S N 4.498 120.170 115.700 -0.047 0.000 2.614 68 S HA 0.294 4.764 4.470 0.000 0.000 0.265 68 S C 0.748 175.307 174.600 -0.067 0.000 1.303 68 S CA 0.170 58.338 58.200 -0.054 0.000 1.000 68 S CB 0.684 63.848 63.200 -0.059 0.000 0.935 68 S HN 0.685 nan 8.310 nan 0.000 0.551 69 D N 1.943 122.301 120.400 -0.069 0.000 2.120 69 D HA -0.162 4.478 4.640 0.000 0.000 0.191 69 D C 1.979 178.213 176.300 -0.110 0.000 0.994 69 D CA 1.444 55.398 54.000 -0.078 0.000 0.838 69 D CB -0.485 40.272 40.800 -0.072 0.000 0.976 69 D HN 0.546 nan 8.370 nan 0.000 0.447 70 R N 1.265 121.678 120.500 -0.145 0.000 2.136 70 R HA -0.171 4.169 4.340 0.000 0.000 0.242 70 R C 2.308 178.462 176.300 -0.242 0.000 1.131 70 R CA 1.789 57.757 56.100 -0.221 0.000 0.937 70 R CB -1.188 28.940 30.300 -0.287 0.000 0.863 70 R HN 0.181 nan 8.270 nan 0.000 0.435 71 V N 0.443 120.234 119.914 -0.206 0.000 2.255 71 V HA -0.222 3.898 4.120 0.000 0.000 0.247 71 V C 2.128 178.147 176.094 -0.124 0.000 1.051 71 V CA 2.579 64.774 62.300 -0.175 0.000 1.018 71 V CB -1.002 30.753 31.823 -0.113 0.000 0.641 71 V HN 0.548 nan 8.190 nan 0.000 0.445 72 A N -0.088 122.676 122.820 -0.094 0.000 1.948 72 A HA -0.136 4.184 4.320 0.000 0.000 0.220 72 A C 2.478 180.019 177.584 -0.072 0.000 1.177 72 A CA 2.531 54.529 52.037 -0.065 0.000 0.636 72 A CB -1.185 17.784 19.000 -0.052 0.000 0.815 72 A HN 1.010 nan 8.150 nan 0.000 0.449 73 A N 0.061 122.824 122.820 -0.095 0.000 1.908 73 A HA -0.110 4.210 4.320 0.000 0.000 0.218 73 A C 2.128 179.660 177.584 -0.087 0.000 1.181 73 A CA 1.584 53.567 52.037 -0.091 0.000 0.627 73 A CB -0.682 18.249 19.000 -0.114 0.000 0.818 73 A HN 0.533 nan 8.150 nan 0.000 0.445 74 L N -0.558 120.596 121.223 -0.115 0.000 2.043 74 L HA -0.244 4.096 4.340 0.000 0.000 0.212 74 L C 2.493 179.332 176.870 -0.052 0.000 1.075 74 L CA 1.661 56.449 54.840 -0.088 0.000 0.752 74 L CB -0.972 41.021 42.059 -0.109 0.000 0.891 74 L HN 0.394 nan 8.230 nan 0.000 0.432 75 I N -0.147 120.394 120.570 -0.049 0.000 2.151 75 I HA -0.306 3.864 4.170 0.000 0.000 0.243 75 I C 2.690 178.791 176.117 -0.026 0.000 1.080 75 I CA 1.407 62.688 61.300 -0.031 0.000 1.339 75 I CB -0.460 37.526 38.000 -0.023 0.000 1.039 75 I HN 0.266 nan 8.210 nan 0.000 0.409 76 K N 0.980 121.362 120.400 -0.030 0.000 2.044 76 K HA -0.086 4.234 4.320 0.000 0.000 0.204 76 K C 1.929 178.516 176.600 -0.023 0.000 1.049 76 K CA 1.203 57.475 56.287 -0.024 0.000 0.945 76 K CB -0.496 31.988 32.500 -0.026 0.000 0.724 76 K HN 0.402 nan 8.250 nan 0.000 0.440 77 E N 0.976 121.160 120.200 -0.027 0.000 2.187 77 E HA -0.144 4.206 4.350 0.000 0.000 0.199 77 E C 0.747 177.338 176.600 -0.015 0.000 1.004 77 E CA 0.588 56.976 56.400 -0.020 0.000 0.813 77 E CB -0.016 29.672 29.700 -0.020 0.000 0.736 77 E HN -0.045 nan 8.360 nan 0.000 0.468 78 V N 2.390 122.293 119.914 -0.019 0.000 2.465 78 V HA 0.063 4.183 4.120 0.000 0.000 0.279 78 V C -0.616 175.468 176.094 -0.016 0.000 1.045 78 V CA -0.891 61.398 62.300 -0.018 0.000 0.938 78 V CB 1.134 32.942 31.823 -0.025 0.000 0.986 78 V HN 0.144 nan 8.190 nan 0.000 0.467 79 N N 6.924 125.616 118.700 -0.014 0.000 2.414 79 N HA 0.085 4.825 4.740 0.000 0.000 0.268 79 N C -0.243 175.261 175.510 -0.010 0.000 1.286 79 N CA 0.396 53.439 53.050 -0.011 0.000 0.896 79 N CB 0.430 38.911 38.487 -0.010 0.000 1.093 79 N HN 0.649 nan 8.380 nan 0.000 0.480 80 K N 0.000 120.395 120.400 -0.009 0.000 2.780 80 K HA 0.000 4.320 4.320 0.000 0.000 0.191 80 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 80 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 80 K HN 0.000 nan 8.250 nan 0.000 0.543