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 1x0g_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVELTPAAIQ ELERLQTHGV RRGQAAILRI QVQPSECGDW RYDLALVAEP DATA SEQUENCE KPTDLLTQSQ GWTIAIAAEA AELLRGLRVD YIEDLMGGAF RFHNPNASQT DATA SEQUENCE CGCGMAFRVS R 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 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 V N 0.797 120.723 119.914 0.019 0.000 3.419 2 V HA -0.129 3.992 4.120 0.002 0.000 0.488 2 V C -0.743 175.361 176.094 0.017 0.000 0.682 2 V CA 0.976 63.289 62.300 0.022 0.000 2.031 2 V CB -0.791 31.047 31.823 0.026 0.000 2.473 2 V HN 1.023 nan 8.190 nan 0.000 0.503 3 E N 4.143 124.350 120.200 0.012 0.000 2.248 3 E HA 0.744 5.095 4.350 0.002 0.000 0.267 3 E C -1.026 175.568 176.600 -0.011 0.000 0.877 3 E CA -1.064 55.338 56.400 0.004 0.000 0.759 3 E CB 2.777 32.479 29.700 0.004 0.000 1.182 3 E HN 0.492 nan 8.360 nan 0.000 0.418 4 L N 1.845 123.055 121.223 -0.022 0.000 2.329 4 L HA 0.290 4.631 4.340 0.002 0.000 0.279 4 L C 0.345 177.192 176.870 -0.039 0.000 1.014 4 L CA -0.412 54.399 54.840 -0.048 0.000 0.814 4 L CB 1.820 43.823 42.059 -0.093 0.000 1.257 4 L HN 0.560 nan 8.230 nan 0.000 0.424 5 T N -0.017 114.518 114.554 -0.032 0.000 2.913 5 T HA 0.268 4.620 4.350 0.002 0.000 0.297 5 T C -1.976 172.700 174.700 -0.039 0.000 1.029 5 T CA -1.520 60.565 62.100 -0.025 0.000 1.104 5 T CB 1.027 69.888 68.868 -0.011 0.000 0.964 5 T HN 0.365 nan 8.240 nan 0.000 0.532 6 P HA -0.110 nan 4.420 nan 0.000 0.216 6 P C 1.772 179.045 177.300 -0.045 0.000 1.153 6 P CA 1.624 64.701 63.100 -0.038 0.000 0.858 6 P CB -0.317 31.373 31.700 -0.017 0.000 0.789 7 A N 0.452 123.260 122.820 -0.021 0.000 1.881 7 A HA -0.284 4.037 4.320 0.002 0.000 0.219 7 A C 2.405 179.976 177.584 -0.023 0.000 1.215 7 A CA 2.987 55.025 52.037 0.001 0.000 0.648 7 A CB -1.778 17.240 19.000 0.030 0.000 0.832 7 A HN 0.221 nan 8.150 nan 0.000 0.455 8 A N -0.366 122.454 122.820 0.000 0.000 1.917 8 A HA -0.149 4.173 4.320 0.002 0.000 0.219 8 A C 2.046 179.525 177.584 -0.175 0.000 1.182 8 A CA 1.848 53.885 52.037 -0.000 0.000 0.633 8 A CB -0.619 18.435 19.000 0.089 0.000 0.819 8 A HN 0.486 nan 8.150 nan 0.000 0.448 9 I N -0.135 120.295 120.570 -0.233 0.000 2.163 9 I HA -0.292 3.879 4.170 0.002 0.000 0.243 9 I C 2.682 178.621 176.117 -0.296 0.000 1.085 9 I CA 2.179 63.239 61.300 -0.399 0.000 1.347 9 I CB -1.485 36.361 38.000 -0.256 0.000 1.044 9 I HN 0.640 nan 8.210 nan 0.000 0.408 10 Q N 0.943 120.643 119.800 -0.166 0.000 2.084 10 Q HA -0.269 4.072 4.340 0.002 0.000 0.202 10 Q C 2.131 178.040 176.000 -0.151 0.000 0.978 10 Q CA 2.096 57.838 55.803 -0.102 0.000 0.844 10 Q CB -0.007 28.692 28.738 -0.065 0.000 0.898 10 Q HN 0.394 nan 8.270 nan 0.000 0.426 11 E N 0.250 120.279 120.200 -0.285 0.000 2.106 11 E HA -0.130 4.221 4.350 0.002 0.000 0.192 11 E C 1.870 178.311 176.600 -0.265 0.000 0.984 11 E CA 1.078 57.215 56.400 -0.437 0.000 0.806 11 E CB -0.285 28.754 29.700 -1.101 0.000 0.750 11 E HN 0.500 nan 8.360 nan 0.000 0.458 12 L N 1.153 122.219 121.223 -0.262 0.000 2.046 12 L HA -0.177 4.164 4.340 0.002 0.000 0.208 12 L C 2.470 179.339 176.870 -0.001 0.000 1.077 12 L CA 1.825 56.514 54.840 -0.252 0.000 0.747 12 L CB -0.762 40.813 42.059 -0.807 0.000 0.896 12 L HN 0.342 nan 8.230 nan 0.000 0.432 13 E N -0.122 120.123 120.200 0.073 0.000 2.347 13 E HA -0.224 4.127 4.350 0.002 0.000 0.196 13 E C 2.112 178.798 176.600 0.143 0.000 1.008 13 E CA 0.481 57.044 56.400 0.272 0.000 0.852 13 E CB -0.250 29.619 29.700 0.281 0.000 0.783 13 E HN 0.445 nan 8.360 nan 0.000 0.505 14 R N 0.860 121.403 120.500 0.072 0.000 2.075 14 R HA -0.018 4.323 4.340 0.002 0.000 0.232 14 R C 2.362 178.737 176.300 0.125 0.000 1.126 14 R CA 0.963 57.120 56.100 0.095 0.000 0.963 14 R CB -0.123 30.188 30.300 0.017 0.000 0.858 14 R HN 0.247 nan 8.270 nan 0.000 0.435 15 L N 0.177 121.452 121.223 0.085 0.000 2.341 15 L HA -0.004 4.337 4.340 0.002 0.000 0.214 15 L C 2.310 179.237 176.870 0.095 0.000 1.115 15 L CA 0.552 55.449 54.840 0.095 0.000 0.820 15 L CB -0.283 41.828 42.059 0.087 0.000 0.944 15 L HN 0.125 nan 8.230 nan 0.000 0.452 16 Q N 1.190 121.064 119.800 0.124 0.000 2.452 16 Q HA 0.004 4.346 4.340 0.002 0.000 0.214 16 Q C -0.609 175.400 176.000 0.014 0.000 0.966 16 Q CA 0.529 56.398 55.803 0.110 0.000 0.964 16 Q CB -0.182 28.684 28.738 0.215 0.000 0.992 16 Q HN 0.462 nan 8.270 nan 0.000 0.517 17 T N -2.644 111.892 114.554 -0.030 0.000 2.769 17 T HA 0.229 4.580 4.350 0.002 0.000 0.306 17 T C -0.463 174.144 174.700 -0.155 0.000 1.400 17 T CA -0.655 61.319 62.100 -0.210 0.000 1.007 17 T CB 0.797 69.405 68.868 -0.434 0.000 1.392 17 T HN 0.260 nan 8.240 nan 0.000 0.500 18 H N -0.848 118.238 119.070 0.026 0.000 3.329 18 H HA -0.181 4.376 4.556 0.002 0.000 0.245 18 H C 0.867 176.211 175.328 0.027 0.000 1.099 18 H CA 1.468 57.530 56.048 0.023 0.000 1.186 18 H CB -1.595 28.179 29.762 0.019 0.000 1.243 18 H HN 1.217 nan 8.280 nan 0.000 0.319 19 G N 0.015 108.870 108.800 0.092 0.000 5.233 19 G HA2 0.339 4.300 3.960 0.002 0.000 0.203 19 G HA3 0.339 4.300 3.960 0.002 0.000 0.203 19 G C 0.636 175.562 174.900 0.044 0.000 0.734 19 G CA 0.078 45.221 45.100 0.072 0.000 0.662 19 G HN 0.157 nan 8.290 nan 0.000 0.468 20 V N 0.725 120.651 119.914 0.020 0.000 3.485 20 V HA -0.026 4.096 4.120 0.002 0.000 0.273 20 V C 1.429 177.529 176.094 0.011 0.000 1.243 20 V CA 0.457 62.758 62.300 0.001 0.000 1.201 20 V CB -0.871 30.941 31.823 -0.020 0.000 0.927 20 V HN 0.290 nan 8.190 nan 0.000 0.540 21 R N 1.394 121.909 120.500 0.025 0.000 2.540 21 R HA 0.109 4.450 4.340 0.002 0.000 0.317 21 R C 1.196 177.516 176.300 0.033 0.000 1.233 21 R CA 0.485 56.602 56.100 0.028 0.000 1.003 21 R CB -0.289 30.033 30.300 0.036 0.000 1.034 21 R HN 0.553 nan 8.270 nan 0.000 0.483 22 R N -0.023 120.489 120.500 0.021 0.000 2.144 22 R HA 0.161 4.502 4.340 0.002 0.000 0.195 22 R C 1.245 177.552 176.300 0.013 0.000 1.077 22 R CA 0.541 56.653 56.100 0.020 0.000 1.120 22 R CB 0.223 30.523 30.300 -0.001 0.000 1.060 22 R HN 0.649 nan 8.270 nan 0.000 0.520 23 G N 1.276 110.076 108.800 0.000 0.000 2.267 23 G HA2 -0.390 3.571 3.960 0.002 0.000 0.257 23 G HA3 -0.390 3.571 3.960 0.002 0.000 0.257 23 G C 0.332 175.214 174.900 -0.029 0.000 0.998 23 G CA 0.594 45.689 45.100 -0.009 0.000 0.620 23 G HN 0.420 nan 8.290 nan 0.000 0.529 24 Q N -2.006 117.773 119.800 -0.035 0.000 2.480 24 Q HA -0.165 4.176 4.340 0.002 0.000 0.265 24 Q C 0.500 176.440 176.000 -0.099 0.000 1.072 24 Q CA 1.115 56.883 55.803 -0.058 0.000 1.018 24 Q CB -2.185 26.525 28.738 -0.047 0.000 1.433 24 Q HN 2.193 nan 8.270 nan 0.000 0.513 25 A N -0.043 122.704 122.820 -0.121 0.000 2.365 25 A HA 0.775 5.096 4.320 0.002 0.000 0.318 25 A C 0.248 177.638 177.584 -0.323 0.000 1.091 25 A CA -0.001 51.923 52.037 -0.189 0.000 0.763 25 A CB 1.376 20.297 19.000 -0.132 0.000 1.248 25 A HN 0.506 nan 8.150 nan 0.000 0.442 26 A N 2.452 124.930 122.820 -0.569 0.000 3.052 26 A HA 0.497 4.818 4.320 0.002 0.000 0.266 26 A C -0.221 177.003 177.584 -0.599 0.000 1.855 26 A CA 0.312 51.604 52.037 -1.242 0.000 1.473 26 A CB -1.354 16.552 19.000 -1.825 0.000 1.038 26 A HN 0.606 nan 8.150 nan 0.000 0.619 27 I N 1.458 121.915 120.570 -0.189 0.000 2.418 27 I HA 0.334 4.505 4.170 0.002 0.000 0.287 27 I C -0.638 175.607 176.117 0.214 0.000 1.008 27 I CA -0.686 60.652 61.300 0.063 0.000 1.104 27 I CB 1.950 39.954 38.000 0.005 0.000 1.264 27 I HN 0.352 nan 8.210 nan 0.000 0.438 28 L N 7.331 128.713 121.223 0.265 0.000 2.305 28 L HA 0.574 4.915 4.340 0.002 0.000 0.284 28 L C -0.382 176.543 176.870 0.091 0.000 1.013 28 L CA -0.235 54.710 54.840 0.175 0.000 0.819 28 L CB 1.152 43.286 42.059 0.126 0.000 1.227 28 L HN 0.608 nan 8.230 nan 0.000 0.417 29 R N 5.841 126.377 120.500 0.059 0.000 2.343 29 R HA 0.675 5.016 4.340 0.002 0.000 0.320 29 R C -1.406 174.914 176.300 0.033 0.000 0.956 29 R CA -0.500 55.626 56.100 0.043 0.000 0.836 29 R CB 0.859 31.181 30.300 0.037 0.000 1.151 29 R HN 0.763 nan 8.270 nan 0.000 0.450 30 I N 4.879 125.470 120.570 0.035 0.000 2.441 30 I HA 0.331 4.502 4.170 0.002 0.000 0.295 30 I C -0.132 176.007 176.117 0.037 0.000 0.994 30 I CA -0.651 60.678 61.300 0.049 0.000 1.144 30 I CB 1.840 39.880 38.000 0.066 0.000 1.314 30 I HN 0.738 nan 8.210 nan 0.000 0.445 31 Q N 5.505 125.329 119.800 0.041 0.000 2.814 31 Q HA 0.758 5.100 4.340 0.002 0.000 0.322 31 Q C -1.670 174.327 176.000 -0.005 0.000 0.888 31 Q CA -0.865 54.938 55.803 0.000 0.000 0.768 31 Q CB 2.521 31.256 28.738 -0.006 0.000 1.443 31 Q HN 0.464 nan 8.270 nan 0.000 0.497 32 V N -2.474 117.395 119.914 -0.075 0.000 3.158 32 V HA 0.728 4.849 4.120 0.002 0.000 0.315 32 V C -0.971 175.155 176.094 0.053 0.000 1.148 32 V CA -0.663 61.596 62.300 -0.067 0.000 1.042 32 V CB 1.859 33.523 31.823 -0.265 0.000 1.101 32 V HN 0.909 nan 8.190 nan 0.000 0.448 33 Q N 0.484 120.395 119.800 0.185 0.000 2.353 33 Q HA 0.487 4.829 4.340 0.002 0.000 0.275 33 Q C -2.973 173.160 176.000 0.221 0.000 1.029 33 Q CA -1.848 54.078 55.803 0.204 0.000 0.848 33 Q CB 3.118 31.909 28.738 0.088 0.000 1.390 33 Q HN 0.653 nan 8.270 nan 0.000 0.401 34 P HA -0.016 nan 4.420 nan 0.000 0.267 34 P C -1.099 176.088 177.300 -0.189 0.000 1.201 34 P CA 0.313 63.260 63.100 -0.255 0.000 0.775 34 P CB 0.699 32.255 31.700 -0.239 0.000 0.854 35 S N 0.573 116.107 115.700 -0.277 0.000 2.541 35 S HA 0.214 4.686 4.470 0.002 0.000 0.280 35 S C 0.807 175.304 174.600 -0.171 0.000 1.112 35 S CA -0.611 57.480 58.200 -0.183 0.000 0.925 35 S CB 0.884 63.971 63.200 -0.188 0.000 1.067 35 S HN 0.286 nan 8.310 nan 0.000 0.479 36 E N 1.302 121.437 120.200 -0.109 0.000 2.107 36 E HA 0.005 4.356 4.350 0.002 0.000 0.191 36 E C 0.240 176.786 176.600 -0.090 0.000 0.982 36 E CA 0.688 57.032 56.400 -0.093 0.000 0.809 36 E CB -0.040 29.625 29.700 -0.059 0.000 0.756 36 E HN 0.569 nan 8.360 nan 0.000 0.459 37 C N 1.432 120.687 119.300 -0.075 0.000 2.347 37 C HA 0.555 5.017 4.460 0.002 0.000 0.353 37 C C 1.412 176.341 174.990 -0.101 0.000 1.273 37 C CA -0.043 58.938 59.018 -0.061 0.000 1.861 37 C CB -0.130 27.599 27.740 -0.018 0.000 2.420 37 C HN 0.644 nan 8.230 nan 0.000 0.542 38 G N 4.254 112.993 108.800 -0.102 0.000 2.582 38 G HA2 -0.238 3.723 3.960 0.002 0.000 0.288 38 G HA3 -0.238 3.723 3.960 0.002 0.000 0.288 38 G C 0.351 175.091 174.900 -0.267 0.000 1.247 38 G CA 0.931 45.944 45.100 -0.145 0.000 0.972 38 G HN 0.640 nan 8.290 nan 0.000 0.557 39 D N -1.150 119.009 120.400 -0.401 0.000 2.597 39 D HA 0.178 4.819 4.640 0.002 0.000 0.261 39 D C 0.441 176.215 176.300 -0.876 0.000 1.023 39 D CA 0.750 54.341 54.000 -0.681 0.000 0.927 39 D CB 0.418 40.749 40.800 -0.781 0.000 1.168 39 D HN 0.388 nan 8.370 nan 0.000 0.491 40 W N 1.350 122.271 121.300 -0.632 0.000 2.883 40 W HA 0.432 5.093 4.660 0.002 0.000 0.335 40 W C 0.193 176.350 176.519 -0.604 0.000 1.083 40 W CA -0.940 56.010 57.345 -0.659 0.000 1.233 40 W CB 1.973 30.857 29.460 -0.960 0.000 1.412 40 W HN -0.464 nan 8.180 nan 0.000 0.490 41 R N 2.462 122.894 120.500 -0.113 0.000 2.428 41 R HA 0.363 4.704 4.340 0.002 0.000 0.294 41 R C -0.801 175.411 176.300 -0.146 0.000 1.000 41 R CA -0.730 55.308 56.100 -0.103 0.000 0.960 41 R CB 0.876 31.170 30.300 -0.011 0.000 1.076 41 R HN 0.584 nan 8.270 nan 0.000 0.475 42 Y N 1.220 121.502 120.300 -0.029 0.000 2.457 42 Y HA -0.012 4.540 4.550 0.002 0.000 0.341 42 Y C 0.846 176.708 175.900 -0.064 0.000 1.240 42 Y CA 0.676 58.687 58.100 -0.149 0.000 1.437 42 Y CB 0.494 38.593 38.460 -0.601 0.000 1.328 42 Y HN 0.436 nan 8.280 nan 0.000 0.588 43 D N 2.966 123.446 120.400 0.133 0.000 2.788 43 D HA 0.344 4.985 4.640 0.002 0.000 0.247 43 D C -1.719 174.631 176.300 0.084 0.000 1.236 43 D CA -0.369 53.691 54.000 0.101 0.000 0.898 43 D CB 1.128 41.969 40.800 0.068 0.000 1.401 43 D HN 0.514 nan 8.370 nan 0.000 0.549 44 L N 2.371 123.636 121.223 0.070 0.000 2.333 44 L HA 0.781 5.122 4.340 0.002 0.000 0.280 44 L C -0.210 176.671 176.870 0.018 0.000 1.004 44 L CA -0.713 54.137 54.840 0.016 0.000 0.820 44 L CB 1.845 43.862 42.059 -0.070 0.000 1.247 44 L HN 0.482 nan 8.230 nan 0.000 0.416 45 A N 4.207 127.039 122.820 0.020 0.000 2.449 45 A HA 0.782 5.103 4.320 0.002 0.000 0.302 45 A C -0.995 176.619 177.584 0.050 0.000 1.048 45 A CA -0.570 51.489 52.037 0.037 0.000 0.708 45 A CB 1.387 20.411 19.000 0.040 0.000 1.274 45 A HN 0.625 nan 8.150 nan 0.000 0.410 46 L N 2.087 123.352 121.223 0.069 0.000 2.349 46 L HA 0.603 4.944 4.340 0.002 0.000 0.275 46 L C 0.103 177.012 176.870 0.066 0.000 1.115 46 L CA -0.511 54.389 54.840 0.100 0.000 0.820 46 L CB 1.140 43.273 42.059 0.123 0.000 1.135 46 L HN 0.648 nan 8.230 nan 0.000 0.445 47 V N -0.429 119.518 119.914 0.056 0.000 3.160 47 V HA 0.708 4.829 4.120 0.002 0.000 0.310 47 V C 0.404 176.505 176.094 0.011 0.000 1.181 47 V CA -0.303 62.016 62.300 0.031 0.000 1.047 47 V CB 1.540 33.380 31.823 0.028 0.000 1.068 47 V HN 0.723 nan 8.190 nan 0.000 0.441 48 A N 0.356 123.177 122.820 0.002 0.000 1.975 48 A HA 0.332 4.654 4.320 0.002 0.000 0.215 48 A C 0.755 178.327 177.584 -0.020 0.000 1.170 48 A CA 1.390 53.419 52.037 -0.013 0.000 0.656 48 A CB -0.389 18.605 19.000 -0.011 0.000 0.821 48 A HN 1.189 nan 8.150 nan 0.000 0.449 49 E N -1.165 119.028 120.200 -0.010 0.000 2.423 49 E HA 0.523 4.874 4.350 0.002 0.000 0.280 49 E C -3.407 173.192 176.600 -0.001 0.000 1.030 49 E CA -1.920 54.473 56.400 -0.011 0.000 0.812 49 E CB 1.428 31.120 29.700 -0.013 0.000 1.313 49 E HN 0.051 nan 8.360 nan 0.000 0.456 50 P HA 0.334 nan 4.420 nan 0.000 0.287 50 P C -1.087 176.215 177.300 0.003 0.000 1.290 50 P CA -0.835 62.269 63.100 0.006 0.000 0.889 50 P CB 1.053 32.758 31.700 0.009 0.000 1.190 51 K N 1.493 121.896 120.400 0.004 0.000 2.448 51 K HA 0.072 4.394 4.320 0.002 0.000 0.278 51 K C -1.473 175.128 176.600 0.001 0.000 1.009 51 K CA -0.974 55.314 56.287 0.002 0.000 0.995 51 K CB -0.194 32.307 32.500 0.002 0.000 0.917 51 K HN 0.319 nan 8.250 nan 0.000 0.481 52 P HA -0.221 nan 4.420 nan 0.000 0.217 52 P C 1.146 178.446 177.300 -0.001 0.000 1.148 52 P CA 1.404 64.503 63.100 -0.002 0.000 0.834 52 P CB 0.138 31.837 31.700 -0.002 0.000 0.783 53 T N -2.022 112.531 114.554 -0.002 0.000 3.148 53 T HA 0.009 4.360 4.350 0.002 0.000 0.253 53 T C 0.478 175.176 174.700 -0.003 0.000 1.134 53 T CA -0.090 62.008 62.100 -0.003 0.000 1.051 53 T CB -0.760 68.106 68.868 -0.004 0.000 0.959 53 T HN -0.073 nan 8.240 nan 0.000 0.525 54 D N 1.097 121.496 120.400 -0.001 0.000 2.358 54 D HA 0.261 4.902 4.640 0.002 0.000 0.244 54 D C -0.101 176.201 176.300 0.002 0.000 1.163 54 D CA -0.171 53.829 54.000 0.000 0.000 0.945 54 D CB 0.826 41.629 40.800 0.005 0.000 1.152 54 D HN 0.306 nan 8.370 nan 0.000 0.451 55 L N 1.528 122.753 121.223 0.003 0.000 2.255 55 L HA 0.289 4.630 4.340 0.002 0.000 0.289 55 L C -0.025 176.852 176.870 0.012 0.000 1.046 55 L CA -0.524 54.319 54.840 0.005 0.000 0.816 55 L CB 0.421 42.482 42.059 0.003 0.000 1.197 55 L HN 0.060 nan 8.230 nan 0.000 0.427 56 L N 3.471 124.702 121.223 0.013 0.000 2.371 56 L HA 0.521 4.862 4.340 0.002 0.000 0.272 56 L C -0.009 176.875 176.870 0.023 0.000 1.124 56 L CA -0.144 54.708 54.840 0.019 0.000 0.816 56 L CB 1.136 43.204 42.059 0.014 0.000 1.129 56 L HN 0.573 nan 8.230 nan 0.000 0.448 57 T N 0.894 115.468 114.554 0.033 0.000 2.921 57 T HA 0.338 4.689 4.350 0.002 0.000 0.297 57 T C -0.705 174.026 174.700 0.051 0.000 1.013 57 T CA -0.817 61.305 62.100 0.036 0.000 0.990 57 T CB 1.966 70.855 68.868 0.034 0.000 1.023 57 T HN 0.232 nan 8.240 nan 0.000 0.447 58 Q N 1.685 121.514 119.800 0.047 0.000 2.360 58 Q HA 0.657 4.999 4.340 0.002 0.000 0.254 58 Q C -0.641 175.401 176.000 0.071 0.000 0.975 58 Q CA -0.072 55.767 55.803 0.060 0.000 0.912 58 Q CB 1.520 30.282 28.738 0.039 0.000 1.212 58 Q HN 0.694 nan 8.270 nan 0.000 0.452 59 S N 2.478 118.244 115.700 0.110 0.000 2.594 59 S HA 0.288 4.759 4.470 0.002 0.000 0.296 59 S C -0.868 173.825 174.600 0.155 0.000 1.124 59 S CA -0.429 57.832 58.200 0.102 0.000 1.011 59 S CB 0.391 63.632 63.200 0.069 0.000 1.016 59 S HN 0.710 nan 8.310 nan 0.000 0.485 60 Q N 2.461 122.332 119.800 0.118 0.000 2.481 60 Q HA -0.209 4.133 4.340 0.002 0.000 0.272 60 Q C 0.789 176.926 176.000 0.227 0.000 1.157 60 Q CA 0.763 56.650 55.803 0.141 0.000 0.935 60 Q CB -2.317 26.490 28.738 0.116 0.000 1.338 60 Q HN 1.673 nan 8.270 nan 0.000 0.494 61 G N -1.578 107.319 108.800 0.161 0.000 2.147 61 G HA2 -0.259 3.702 3.960 0.002 0.000 0.244 61 G HA3 -0.259 3.702 3.960 0.002 0.000 0.244 61 G C -0.552 174.359 174.900 0.018 0.000 1.005 61 G CA 0.254 45.405 45.100 0.084 0.000 0.713 61 G HN 0.335 nan 8.290 nan 0.000 0.515 62 W N 0.053 121.350 121.300 -0.005 0.000 2.839 62 W HA 0.610 5.271 4.660 0.002 0.000 0.334 62 W C 0.289 176.804 176.519 -0.007 0.000 1.064 62 W CA -0.482 56.859 57.345 -0.006 0.000 1.236 62 W CB 1.604 31.060 29.460 -0.006 0.000 1.405 62 W HN 0.124 nan 8.180 nan 0.000 0.478 63 T N 4.473 119.112 114.554 0.142 0.000 2.817 63 T HA 0.529 4.880 4.350 0.002 0.000 0.293 63 T C -0.571 174.232 174.700 0.171 0.000 0.964 63 T CA -0.235 61.931 62.100 0.111 0.000 1.085 63 T CB 0.535 69.414 68.868 0.019 0.000 0.921 63 T HN 0.047 nan 8.240 nan 0.000 0.502 64 I N 2.820 123.464 120.570 0.122 0.000 2.410 64 I HA 0.531 4.702 4.170 0.002 0.000 0.286 64 I C 0.005 176.160 176.117 0.063 0.000 1.009 64 I CA -0.493 60.869 61.300 0.103 0.000 1.111 64 I CB 1.510 39.561 38.000 0.085 0.000 1.262 64 I HN 0.751 nan 8.210 nan 0.000 0.443 65 A N 7.690 130.544 122.820 0.056 0.000 2.273 65 A HA 0.780 5.101 4.320 0.002 0.000 0.315 65 A C -0.607 176.995 177.584 0.029 0.000 1.256 65 A CA -0.476 51.583 52.037 0.037 0.000 0.851 65 A CB 0.357 19.377 19.000 0.034 0.000 1.172 65 A HN 0.497 nan 8.150 nan 0.000 0.508 66 I N 2.464 123.046 120.570 0.020 0.000 2.336 66 I HA 0.371 4.543 4.170 0.002 0.000 0.292 66 I C 0.958 177.075 176.117 -0.000 0.000 0.991 66 I CA -0.375 60.932 61.300 0.013 0.000 1.227 66 I CB 0.953 38.959 38.000 0.010 0.000 1.366 66 I HN 0.724 nan 8.210 nan 0.000 0.466 67 A N 4.802 127.617 122.820 -0.008 0.000 2.524 67 A HA 0.361 4.683 4.320 0.002 0.000 0.250 67 A C 1.420 178.985 177.584 -0.033 0.000 1.078 67 A CA 0.433 52.458 52.037 -0.020 0.000 0.761 67 A CB 0.273 19.255 19.000 -0.030 0.000 1.012 67 A HN 0.974 nan 8.150 nan 0.000 0.500 68 A N 2.621 125.425 122.820 -0.027 0.000 1.978 68 A HA -0.139 4.182 4.320 0.002 0.000 0.220 68 A C 1.604 179.162 177.584 -0.044 0.000 1.170 68 A CA 1.990 54.010 52.037 -0.028 0.000 0.636 68 A CB -0.456 18.533 19.000 -0.019 0.000 0.810 68 A HN 0.895 nan 8.150 nan 0.000 0.448 69 E N 0.171 120.338 120.200 -0.056 0.000 2.418 69 E HA 0.229 4.580 4.350 0.002 0.000 0.197 69 E C 1.343 177.867 176.600 -0.128 0.000 1.026 69 E CA 0.933 57.288 56.400 -0.076 0.000 0.862 69 E CB -0.463 29.198 29.700 -0.066 0.000 0.799 69 E HN 0.523 nan 8.360 nan 0.000 0.518 70 A N 0.667 123.406 122.820 -0.136 0.000 2.390 70 A HA 0.600 4.921 4.320 0.002 0.000 0.232 70 A C 2.117 179.630 177.584 -0.118 0.000 1.233 70 A CA 0.420 52.343 52.037 -0.191 0.000 0.907 70 A CB -0.192 18.681 19.000 -0.212 0.000 0.967 70 A HN 0.230 nan 8.150 nan 0.000 0.512 71 A N 1.666 124.442 122.820 -0.073 0.000 1.923 71 A HA -0.335 3.987 4.320 0.002 0.000 0.222 71 A C 1.859 179.419 177.584 -0.040 0.000 1.258 71 A CA 2.217 54.228 52.037 -0.043 0.000 0.670 71 A CB -0.738 18.244 19.000 -0.030 0.000 0.834 71 A HN 0.704 nan 8.150 nan 0.000 0.470 72 E N -0.193 119.977 120.200 -0.051 0.000 2.106 72 E HA -0.124 4.228 4.350 0.002 0.000 0.192 72 E C 1.849 178.431 176.600 -0.030 0.000 0.984 72 E CA 1.254 57.634 56.400 -0.034 0.000 0.806 72 E CB -0.420 29.259 29.700 -0.034 0.000 0.750 72 E HN 0.696 nan 8.360 nan 0.000 0.458 73 L N 0.299 121.479 121.223 -0.071 0.000 2.478 73 L HA 0.008 4.349 4.340 0.002 0.000 0.223 73 L C 2.023 178.885 176.870 -0.014 0.000 1.140 73 L CA 0.547 55.364 54.840 -0.038 0.000 0.842 73 L CB -0.011 41.943 42.059 -0.174 0.000 0.953 73 L HN 0.115 nan 8.230 nan 0.000 0.452 74 L N -1.738 119.471 121.223 -0.024 0.000 2.993 74 L HA 0.192 4.533 4.340 0.002 0.000 0.264 74 L C 1.005 177.878 176.870 0.004 0.000 1.154 74 L CA -0.372 54.468 54.840 -0.001 0.000 0.972 74 L CB 0.355 42.426 42.059 0.020 0.000 1.373 74 L HN 0.033 nan 8.230 nan 0.000 0.564 75 R N 1.552 122.051 120.500 -0.002 0.000 2.486 75 R HA 0.041 4.382 4.340 0.002 0.000 0.304 75 R C 1.201 177.506 176.300 0.008 0.000 0.913 75 R CA 1.362 57.464 56.100 0.004 0.000 1.124 75 R CB -0.042 30.259 30.300 0.002 0.000 0.891 75 R HN 0.357 nan 8.270 nan 0.000 0.410 76 G N 3.318 112.126 108.800 0.013 0.000 2.162 76 G HA2 -0.320 3.641 3.960 0.002 0.000 0.260 76 G HA3 -0.320 3.641 3.960 0.002 0.000 0.260 76 G C 0.037 174.952 174.900 0.025 0.000 0.976 76 G CA 0.110 45.219 45.100 0.016 0.000 0.655 76 G HN 0.607 nan 8.290 nan 0.000 0.533 77 L N 0.876 122.117 121.223 0.029 0.000 2.543 77 L HA 0.469 4.810 4.340 0.002 0.000 0.285 77 L C 0.803 177.704 176.870 0.050 0.000 1.236 77 L CA 0.666 55.535 54.840 0.048 0.000 0.871 77 L CB 0.298 42.397 42.059 0.066 0.000 1.121 77 L HN 0.351 nan 8.230 nan 0.000 0.501 78 R N 3.722 124.265 120.500 0.073 0.000 2.599 78 R HA 0.714 5.055 4.340 0.002 0.000 0.295 78 R C -1.461 174.866 176.300 0.044 0.000 0.963 78 R CA -0.981 55.156 56.100 0.061 0.000 0.883 78 R CB 2.030 32.372 30.300 0.070 0.000 1.171 78 R HN 0.443 nan 8.270 nan 0.000 0.450 79 V N 2.128 122.018 119.914 -0.040 0.000 2.540 79 V HA 0.298 4.420 4.120 0.002 0.000 0.302 79 V C -0.660 175.373 176.094 -0.101 0.000 1.035 79 V CA -0.610 61.563 62.300 -0.211 0.000 0.873 79 V CB 1.929 33.610 31.823 -0.236 0.000 0.992 79 V HN 0.711 nan 8.190 nan 0.000 0.428 80 D N 1.995 122.323 120.400 -0.119 0.000 2.493 80 D HA 0.487 5.128 4.640 0.002 0.000 0.239 80 D C -1.726 174.583 176.300 0.016 0.000 1.049 80 D CA -0.376 53.616 54.000 -0.013 0.000 1.008 80 D CB 2.211 43.027 40.800 0.026 0.000 1.398 80 D HN 0.420 nan 8.370 nan 0.000 0.513 81 Y N 1.242 121.446 120.300 -0.160 0.000 2.361 81 Y HA 0.574 5.125 4.550 0.002 0.000 0.337 81 Y C -1.184 174.577 175.900 -0.231 0.000 0.965 81 Y CA -0.751 57.159 58.100 -0.317 0.000 1.091 81 Y CB 0.956 39.146 38.460 -0.451 0.000 1.182 81 Y HN 0.307 nan 8.280 nan 0.000 0.450 82 I N 6.221 126.344 120.570 -0.745 0.000 2.389 82 I HA 0.244 4.416 4.170 0.002 0.000 0.288 82 I C -0.474 175.266 176.117 -0.628 0.000 0.999 82 I CA -1.005 59.995 61.300 -0.499 0.000 1.129 82 I CB 1.370 39.195 38.000 -0.292 0.000 1.288 82 I HN 0.545 nan 8.210 nan 0.000 0.444 83 E N 5.150 125.123 120.200 -0.378 0.000 2.415 83 E HA 0.112 4.463 4.350 0.002 0.000 0.262 83 E C -0.943 175.528 176.600 -0.214 0.000 1.038 83 E CA 0.306 56.544 56.400 -0.269 0.000 0.921 83 E CB 0.810 30.443 29.700 -0.112 0.000 0.950 83 E HN 0.612 nan 8.360 nan 0.000 0.438 84 D N -0.562 119.734 120.400 -0.172 0.000 2.677 84 D HA 0.142 4.783 4.640 0.002 0.000 0.298 84 D C 0.780 177.035 176.300 -0.074 0.000 1.250 84 D CA -0.776 53.156 54.000 -0.115 0.000 0.888 84 D CB 0.100 40.828 40.800 -0.120 0.000 1.397 84 D HN 0.211 nan 8.370 nan 0.000 0.461 85 L N -0.614 120.578 121.223 -0.052 0.000 2.353 85 L HA -0.051 4.290 4.340 0.002 0.000 0.220 85 L C 1.627 178.481 176.870 -0.027 0.000 1.133 85 L CA 0.816 55.635 54.840 -0.034 0.000 0.798 85 L CB -0.439 41.605 42.059 -0.026 0.000 0.922 85 L HN 0.366 nan 8.230 nan 0.000 0.445 86 M N -0.797 118.783 119.600 -0.033 0.000 2.659 86 M HA 0.085 4.566 4.480 0.002 0.000 0.243 86 M C 1.669 177.961 176.300 -0.014 0.000 1.111 86 M CA 0.962 56.251 55.300 -0.019 0.000 1.070 86 M CB -0.675 31.915 32.600 -0.017 0.000 1.525 86 M HN 0.415 nan 8.290 nan 0.000 0.517 87 G N -0.235 108.550 108.800 -0.025 0.000 2.259 87 G HA2 -0.080 3.882 3.960 0.002 0.000 0.217 87 G HA3 -0.080 3.882 3.960 0.002 0.000 0.217 87 G C 0.543 175.449 174.900 0.010 0.000 1.001 87 G CA -0.045 45.056 45.100 0.003 0.000 0.627 87 G HN 0.990 nan 8.290 nan 0.000 0.501 88 G N -1.301 107.437 108.800 -0.104 0.000 2.353 88 G HA2 0.632 4.593 3.960 0.002 0.000 0.424 88 G HA3 0.632 4.593 3.960 0.002 0.000 0.424 88 G C -0.607 174.041 174.900 -0.420 0.000 1.320 88 G CA 1.081 45.934 45.100 -0.412 0.000 0.995 88 G HN 2.398 nan 8.290 nan 0.000 0.580 89 A N -0.866 121.470 122.820 -0.807 0.000 2.594 89 A HA 0.781 5.102 4.320 0.002 0.000 0.296 89 A C -0.766 176.476 177.584 -0.569 0.000 1.061 89 A CA -0.697 51.094 52.037 -0.410 0.000 0.689 89 A CB 0.731 19.632 19.000 -0.164 0.000 1.280 89 A HN 1.499 nan 8.150 nan 0.000 0.406 90 F N 1.715 121.657 119.950 -0.014 0.000 2.506 90 F HA 0.458 4.986 4.527 0.002 0.000 0.351 90 F C 1.322 176.880 175.800 -0.403 0.000 1.136 90 F CA 0.687 58.566 58.000 -0.202 0.000 1.298 90 F CB 0.651 39.474 39.000 -0.294 0.000 1.145 90 F HN 0.405 nan 8.300 nan 0.000 0.593 91 R N 2.045 122.297 120.500 -0.414 0.000 2.803 91 R HA 0.561 4.902 4.340 0.002 0.000 0.276 91 R C -1.618 174.174 176.300 -0.846 0.000 0.978 91 R CA -1.230 54.603 56.100 -0.446 0.000 0.939 91 R CB 1.755 31.872 30.300 -0.305 0.000 1.179 91 R HN 0.492 nan 8.270 nan 0.000 0.472 92 F N 1.518 121.209 119.950 -0.431 0.000 2.540 92 F HA 0.404 4.932 4.527 0.002 0.000 0.317 92 F C 0.391 175.855 175.800 -0.560 0.000 1.104 92 F CA -0.645 57.059 58.000 -0.493 0.000 0.913 92 F CB 1.769 40.365 39.000 -0.674 0.000 1.170 92 F HN 0.206 nan 8.300 nan 0.000 0.450 93 H N 2.227 121.332 119.070 0.058 0.000 2.708 93 H HA 0.257 4.815 4.556 0.002 0.000 0.320 93 H C -1.131 174.205 175.328 0.014 0.000 0.991 93 H CA -0.646 55.422 56.048 0.033 0.000 1.243 93 H CB 1.920 31.684 29.762 0.003 0.000 1.446 93 H HN 0.421 nan 8.280 nan 0.000 0.502 94 N N 4.541 123.279 118.700 0.064 0.000 2.524 94 N HA 0.209 4.950 4.740 0.002 0.000 0.261 94 N C -2.073 173.429 175.510 -0.014 0.000 0.998 94 N CA -2.341 50.691 53.050 -0.030 0.000 0.915 94 N CB 1.896 40.248 38.487 -0.225 0.000 1.187 94 N HN 0.158 nan 8.380 nan 0.000 0.507 95 P HA -0.041 nan 4.420 nan 0.000 0.218 95 P C 0.083 177.394 177.300 0.018 0.000 1.146 95 P CA 1.277 64.388 63.100 0.019 0.000 0.813 95 P CB 0.259 31.970 31.700 0.018 0.000 0.778 96 N N -0.876 117.823 118.700 -0.002 0.000 2.467 96 N HA 0.095 4.836 4.740 0.002 0.000 0.184 96 N C 0.465 176.021 175.510 0.076 0.000 1.106 96 N CA -0.118 52.951 53.050 0.032 0.000 0.892 96 N CB -0.113 38.392 38.487 0.029 0.000 0.969 96 N HN 0.084 nan 8.380 nan 0.000 0.454 97 A N 0.569 123.407 122.820 0.031 0.000 2.366 97 A HA 0.320 4.641 4.320 0.002 0.000 0.272 97 A C 1.111 178.783 177.584 0.146 0.000 1.135 97 A CA -0.504 51.610 52.037 0.128 0.000 0.804 97 A CB 0.408 19.422 19.000 0.022 0.000 1.064 97 A HN 0.263 nan 8.150 nan 0.000 0.499 98 S N 1.621 117.431 115.700 0.183 0.000 2.492 98 S HA 0.237 4.708 4.470 0.002 0.000 0.218 98 S C 0.561 175.227 174.600 0.110 0.000 1.016 98 S CA 0.247 58.520 58.200 0.122 0.000 0.916 98 S CB 0.008 63.273 63.200 0.108 0.000 0.791 98 S HN 0.769 nan 8.310 nan 0.000 0.513 99 Q N -0.590 119.293 119.800 0.138 0.000 2.565 99 Q HA 0.684 5.025 4.340 0.002 0.000 0.294 99 Q C -1.582 174.520 176.000 0.170 0.000 1.005 99 Q CA -0.578 55.295 55.803 0.118 0.000 0.771 99 Q CB 2.213 31.000 28.738 0.081 0.000 1.486 99 Q HN 0.118 nan 8.270 nan 0.000 0.422 100 T N 0.225 114.866 114.554 0.144 0.000 2.933 100 T HA 0.461 4.812 4.350 0.002 0.000 0.305 100 T C -0.396 174.379 174.700 0.125 0.000 1.092 100 T CA -0.630 61.576 62.100 0.176 0.000 1.008 100 T CB 0.550 69.514 68.868 0.160 0.000 1.102 100 T HN 0.835 nan 8.240 nan 0.000 0.469 101 C N 1.743 121.116 119.300 0.122 0.000 2.705 101 C HA 0.640 5.101 4.460 0.002 0.000 0.365 101 C C 2.435 177.471 174.990 0.075 0.000 1.353 101 C CA 0.236 59.301 59.018 0.079 0.000 2.339 101 C CB -0.944 26.836 27.740 0.067 0.000 2.576 101 C HN 1.056 nan 8.230 nan 0.000 0.716 102 G N -0.166 108.666 108.800 0.054 0.000 2.545 102 G HA2 -0.296 3.666 3.960 0.002 0.000 0.222 102 G HA3 -0.296 3.666 3.960 0.002 0.000 0.222 102 G C 1.298 176.230 174.900 0.053 0.000 1.126 102 G CA 1.785 46.913 45.100 0.047 0.000 0.754 102 G HN 1.529 nan 8.290 nan 0.000 0.583 103 C N -1.571 117.769 119.300 0.065 0.000 2.906 103 C HA 0.649 5.110 4.460 0.002 0.000 0.274 103 C C 2.216 177.267 174.990 0.102 0.000 1.257 103 C CA 0.008 59.068 59.018 0.069 0.000 1.695 103 C CB -0.258 27.522 27.740 0.067 0.000 1.958 103 C HN 1.381 nan 8.230 nan 0.000 0.619 104 G N 1.382 110.258 108.800 0.127 0.000 2.225 104 G HA2 -0.296 3.666 3.960 0.002 0.000 0.254 104 G HA3 -0.296 3.666 3.960 0.002 0.000 0.254 104 G C 0.769 175.840 174.900 0.286 0.000 0.988 104 G CA 0.705 45.913 45.100 0.180 0.000 0.625 104 G HN 0.376 nan 8.290 nan 0.000 0.527 105 M N 0.725 120.479 119.600 0.255 0.000 2.394 105 M HA 0.415 4.896 4.480 0.002 0.000 0.264 105 M C 1.461 177.938 176.300 0.294 0.000 1.073 105 M CA 1.143 56.626 55.300 0.305 0.000 1.111 105 M CB -1.068 31.665 32.600 0.223 0.000 1.401 105 M HN 0.932 nan 8.290 nan 0.000 0.448 106 A N 0.457 123.410 122.820 0.223 0.000 2.374 106 A HA 0.750 5.071 4.320 0.002 0.000 0.317 106 A C -0.885 176.853 177.584 0.257 0.000 1.094 106 A CA -0.677 51.439 52.037 0.132 0.000 0.765 106 A CB 1.033 20.050 19.000 0.028 0.000 1.268 106 A HN 0.331 nan 8.150 nan 0.000 0.438 107 F N -0.208 119.714 119.950 -0.047 0.000 2.599 107 F HA 0.826 5.354 4.527 0.002 0.000 0.311 107 F C -0.091 175.722 175.800 0.023 0.000 1.076 107 F CA -1.197 56.809 58.000 0.011 0.000 0.937 107 F CB 1.516 40.537 39.000 0.034 0.000 1.282 107 F HN 0.672 nan 8.300 nan 0.000 0.460 108 R N 1.551 122.121 120.500 0.115 0.000 2.573 108 R HA 0.826 5.167 4.340 0.002 0.000 0.272 108 R C -0.807 175.615 176.300 0.203 0.000 1.009 108 R CA -1.018 55.093 56.100 0.020 0.000 1.059 108 R CB 1.707 32.000 30.300 -0.012 0.000 1.112 108 R HN 0.689 nan 8.270 nan 0.000 0.517 109 V N -1.789 118.225 119.914 0.167 0.000 3.177 109 V HA 0.503 4.624 4.120 0.002 0.000 0.319 109 V C 0.379 176.545 176.094 0.120 0.000 1.125 109 V CA -1.259 61.166 62.300 0.208 0.000 1.029 109 V CB 1.613 33.587 31.823 0.253 0.000 1.119 109 V HN 0.957 nan 8.190 nan 0.000 0.452 110 S N 1.307 117.071 115.700 0.107 0.000 2.576 110 S HA 0.398 4.869 4.470 0.002 0.000 0.276 110 S C 0.317 174.951 174.600 0.056 0.000 1.339 110 S CA -0.706 57.536 58.200 0.070 0.000 1.039 110 S CB 0.237 63.474 63.200 0.062 0.000 0.902 110 S HN 0.785 nan 8.310 nan 0.000 0.516 111 R N 0.000 120.522 120.500 0.037 0.000 2.786 111 R HA 0.000 4.341 4.340 0.002 0.000 0.208 111 R CA 0.000 56.116 56.100 0.026 0.000 0.921 111 R CB 0.000 30.308 30.300 0.014 0.000 0.687 111 R HN 0.000 nan 8.270 nan 0.000 0.535