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 2e2j_1_J DATA FIRST_RESID 1 DATA SEQUENCE MIVPVRCFSC GKVVGDKWES YLNLLQEDEL DEGTALSRLG LKRYCCRRMI DATA SEQUENCE LTHVDLIEKF LRYNP 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 0.000 176.329 176.300 0.049 0.000 1.140 1 M CA 0.000 55.351 55.300 0.085 0.000 0.988 1 M CB 0.000 32.652 32.600 0.086 0.000 1.302 2 I N -0.290 120.296 120.570 0.026 0.000 9.048 2 I HA -0.232 3.937 4.170 -0.002 0.000 0.126 2 I C -0.527 175.410 176.117 -0.300 0.000 1.834 2 I CA 0.870 62.113 61.300 -0.094 0.000 2.085 2 I CB 0.135 38.073 38.000 -0.104 0.000 3.888 2 I HN 0.215 nan 8.210 nan 0.000 0.184 3 V N 8.039 127.610 119.914 -0.572 0.000 2.740 3 V HA 0.213 4.332 4.120 -0.002 0.000 0.303 3 V C -1.844 173.963 176.094 -0.478 0.000 1.054 3 V CA -0.765 61.014 62.300 -0.869 0.000 1.106 3 V CB 0.301 31.758 31.823 -0.610 0.000 0.957 3 V HN 0.734 nan 8.190 nan 0.000 0.486 4 P HA 0.157 nan 4.420 nan 0.000 0.271 4 P C -0.479 176.669 177.300 -0.253 0.000 1.226 4 P CA -0.190 62.727 63.100 -0.304 0.000 0.765 4 P CB 0.322 31.779 31.700 -0.404 0.000 0.835 5 V N 4.767 124.581 119.914 -0.166 0.000 2.584 5 V HA -0.025 4.094 4.120 -0.002 0.000 0.303 5 V C 0.779 176.783 176.094 -0.150 0.000 1.035 5 V CA -0.188 62.038 62.300 -0.125 0.000 1.172 5 V CB -1.113 30.665 31.823 -0.075 0.000 0.896 5 V HN 0.653 nan 8.190 nan 0.000 0.486 6 R N 1.605 122.020 120.500 -0.142 0.000 1.709 6 R HA -0.135 4.204 4.340 -0.002 0.000 0.388 6 R C 0.203 176.370 176.300 -0.222 0.000 1.255 6 R CA 0.395 56.415 56.100 -0.133 0.000 1.080 6 R CB -1.411 28.844 30.300 -0.075 0.000 3.200 6 R HN 1.282 nan 8.270 nan 0.000 0.488 7 C N 2.802 121.959 119.300 -0.238 0.000 2.563 7 C HA 0.066 4.525 4.460 -0.002 0.000 0.411 7 C C 1.921 176.776 174.990 -0.225 0.000 1.386 7 C CA -0.343 58.473 59.018 -0.337 0.000 1.703 7 C CB -0.546 27.070 27.740 -0.206 0.000 2.596 7 C HN 0.684 nan 8.230 nan 0.000 0.605 8 F N 2.711 122.643 119.950 -0.030 0.000 2.192 8 F HA -0.144 4.382 4.527 -0.002 0.000 0.301 8 F C 2.574 178.359 175.800 -0.024 0.000 1.079 8 F CA 1.679 59.664 58.000 -0.025 0.000 1.303 8 F CB -0.416 38.574 39.000 -0.017 0.000 1.024 8 F HN 0.786 nan 8.300 nan 0.000 0.494 9 S N -1.466 114.299 115.700 0.108 0.000 2.492 9 S HA -0.023 4.445 4.470 -0.002 0.000 0.218 9 S C 1.628 176.229 174.600 0.002 0.000 1.016 9 S CA 0.324 58.560 58.200 0.061 0.000 0.916 9 S CB -0.646 62.587 63.200 0.056 0.000 0.791 9 S HN 0.577 nan 8.310 nan 0.000 0.513 10 C N -0.514 118.771 119.300 -0.025 0.000 2.378 10 C HA 0.820 5.278 4.460 -0.002 0.000 0.389 10 C C 2.066 177.040 174.990 -0.027 0.000 1.394 10 C CA 0.448 59.443 59.018 -0.038 0.000 2.275 10 C CB 0.010 27.712 27.740 -0.064 0.000 2.567 10 C HN 0.651 nan 8.230 nan 0.000 0.556 11 G N 0.807 109.587 108.800 -0.033 0.000 2.624 11 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.190 11 G HA3 -0.093 3.866 3.960 -0.002 0.000 0.190 11 G C 0.018 174.893 174.900 -0.043 0.000 1.008 11 G CA 0.101 45.184 45.100 -0.028 0.000 0.731 11 G HN 0.706 nan 8.290 nan 0.000 0.478 12 K N 2.054 122.423 120.400 -0.052 0.000 2.451 12 K HA 0.426 4.745 4.320 -0.002 0.000 0.280 12 K C 1.239 177.802 176.600 -0.062 0.000 1.020 12 K CA 0.128 56.384 56.287 -0.052 0.000 1.008 12 K CB 0.709 33.176 32.500 -0.054 0.000 0.917 12 K HN 0.628 nan 8.250 nan 0.000 0.478 13 V N 3.289 123.174 119.914 -0.050 0.000 2.557 13 V HA 0.008 4.126 4.120 -0.002 0.000 0.301 13 V C 0.759 176.818 176.094 -0.058 0.000 1.026 13 V CA 0.033 62.302 62.300 -0.052 0.000 1.137 13 V CB 0.645 32.447 31.823 -0.034 0.000 0.917 13 V HN 0.690 nan 8.190 nan 0.000 0.484 14 V N 1.037 120.904 119.914 -0.078 0.000 3.497 14 V HA 0.390 4.509 4.120 -0.002 0.000 0.272 14 V C 2.135 178.199 176.094 -0.050 0.000 1.474 14 V CA 0.745 63.002 62.300 -0.072 0.000 1.025 14 V CB -0.558 31.197 31.823 -0.113 0.000 0.820 14 V HN 0.964 nan 8.190 nan 0.000 0.437 15 G N 2.929 111.688 108.800 -0.067 0.000 2.681 15 G HA2 -0.406 3.553 3.960 -0.002 0.000 0.220 15 G HA3 -0.406 3.553 3.960 -0.002 0.000 0.220 15 G C 1.111 176.026 174.900 0.025 0.000 1.210 15 G CA 1.858 46.932 45.100 -0.043 0.000 0.783 15 G HN 0.754 nan 8.290 nan 0.000 0.609 16 D N 0.544 120.956 120.400 0.021 0.000 2.389 16 D HA -0.074 4.565 4.640 -0.002 0.000 0.221 16 D C 1.838 178.179 176.300 0.069 0.000 0.974 16 D CA 0.910 54.935 54.000 0.042 0.000 0.923 16 D CB -0.233 40.580 40.800 0.022 0.000 0.892 16 D HN 0.430 nan 8.370 nan 0.000 0.518 17 K N -0.885 119.565 120.400 0.083 0.000 2.352 17 K HA 0.013 4.331 4.320 -0.002 0.000 0.194 17 K C 1.750 178.452 176.600 0.171 0.000 1.038 17 K CA -0.300 56.044 56.287 0.093 0.000 1.023 17 K CB 0.063 32.590 32.500 0.046 0.000 0.840 17 K HN 0.253 nan 8.250 nan 0.000 0.519 18 W N 3.297 124.612 121.300 0.025 0.000 2.354 18 W HA -0.201 4.458 4.660 -0.001 0.000 0.315 18 W C 1.316 177.919 176.519 0.140 0.000 1.206 18 W CA 1.473 58.871 57.345 0.090 0.000 1.290 18 W CB 0.167 29.664 29.460 0.062 0.000 1.152 18 W HN 0.026 nan 8.180 nan 0.000 0.489 19 E N 0.430 120.738 120.200 0.179 0.000 2.114 19 E HA -0.213 4.136 4.350 -0.002 0.000 0.199 19 E C 2.156 178.730 176.600 -0.044 0.000 1.008 19 E CA 2.025 58.449 56.400 0.041 0.000 0.810 19 E CB -0.876 28.881 29.700 0.095 0.000 0.739 19 E HN 0.223 nan 8.360 nan 0.000 0.456 20 S N 0.287 115.993 115.700 0.010 0.000 2.355 20 S HA -0.146 4.323 4.470 -0.002 0.000 0.222 20 S C 1.768 176.356 174.600 -0.020 0.000 1.031 20 S CA 0.882 59.082 58.200 0.001 0.000 0.993 20 S CB -0.478 62.742 63.200 0.032 0.000 0.859 20 S HN 0.315 nan 8.310 nan 0.000 0.453 21 Y N 2.200 122.402 120.300 -0.163 0.000 2.139 21 Y HA -0.229 4.319 4.550 -0.002 0.000 0.282 21 Y C 1.834 177.561 175.900 -0.289 0.000 1.179 21 Y CA 1.258 59.225 58.100 -0.221 0.000 1.161 21 Y CB -0.603 37.691 38.460 -0.276 0.000 0.970 21 Y HN 0.118 nan 8.280 nan 0.000 0.511 22 L N 0.444 121.406 121.223 -0.435 0.000 2.056 22 L HA -0.224 4.114 4.340 -0.002 0.000 0.207 22 L C 2.209 178.901 176.870 -0.297 0.000 1.078 22 L CA 1.732 56.294 54.840 -0.463 0.000 0.749 22 L CB -0.970 40.852 42.059 -0.396 0.000 0.901 22 L HN 0.224 nan 8.230 nan 0.000 0.433 23 N N -0.545 118.037 118.700 -0.196 0.000 2.244 23 N HA -0.092 4.647 4.740 -0.002 0.000 0.183 23 N C 1.804 177.236 175.510 -0.131 0.000 1.016 23 N CA 0.990 53.962 53.050 -0.131 0.000 0.866 23 N CB -0.166 38.273 38.487 -0.080 0.000 0.980 23 N HN 0.298 nan 8.380 nan 0.000 0.430 24 L N 0.300 121.434 121.223 -0.149 0.000 2.551 24 L HA 0.041 4.380 4.340 -0.002 0.000 0.228 24 L C 1.740 178.510 176.870 -0.167 0.000 1.153 24 L CA 0.313 55.079 54.840 -0.123 0.000 0.851 24 L CB 0.025 42.039 42.059 -0.075 0.000 0.959 24 L HN 0.115 nan 8.230 nan 0.000 0.451 25 L N -1.672 119.402 121.223 -0.249 0.000 2.470 25 L HA 0.009 4.348 4.340 -0.002 0.000 0.219 25 L C 2.199 178.971 176.870 -0.164 0.000 1.071 25 L CA 0.465 55.157 54.840 -0.246 0.000 0.850 25 L CB 0.139 41.966 42.059 -0.387 0.000 1.040 25 L HN 0.260 nan 8.230 nan 0.000 0.475 26 Q N -0.011 119.700 119.800 -0.149 0.000 2.499 26 Q HA -0.100 4.239 4.340 -0.002 0.000 0.213 26 Q C 1.999 177.953 176.000 -0.078 0.000 0.929 26 Q CA 0.477 56.216 55.803 -0.107 0.000 0.904 26 Q CB 0.399 29.072 28.738 -0.109 0.000 1.052 26 Q HN 0.329 nan 8.270 nan 0.000 0.589 27 E N 0.129 120.283 120.200 -0.076 0.000 2.028 27 E HA -0.211 4.138 4.350 -0.002 0.000 0.191 27 E C 0.683 177.253 176.600 -0.049 0.000 0.988 27 E CA 1.711 58.078 56.400 -0.055 0.000 0.799 27 E CB 0.020 29.689 29.700 -0.052 0.000 0.755 27 E HN 0.323 nan 8.360 nan 0.000 0.447 28 D N 0.170 120.536 120.400 -0.056 0.000 2.333 28 D HA 0.017 4.655 4.640 -0.002 0.000 0.208 28 D C -0.345 175.928 176.300 -0.045 0.000 0.984 28 D CA 0.462 54.435 54.000 -0.045 0.000 0.873 28 D CB 0.200 40.975 40.800 -0.043 0.000 0.935 28 D HN 0.254 nan 8.370 nan 0.000 0.521 29 E N -0.452 119.713 120.200 -0.058 0.000 2.340 29 E HA -0.193 4.155 4.350 -0.002 0.000 0.240 29 E C -0.593 175.977 176.600 -0.050 0.000 1.154 29 E CA -0.011 56.357 56.400 -0.055 0.000 0.717 29 E CB -1.458 28.218 29.700 -0.041 0.000 1.250 29 E HN 0.347 nan 8.360 nan 0.000 0.386 30 L N 0.685 121.871 121.223 -0.061 0.000 2.400 30 L HA 0.391 4.729 4.340 -0.002 0.000 0.264 30 L C 0.867 177.706 176.870 -0.051 0.000 1.061 30 L CA -0.860 53.952 54.840 -0.047 0.000 0.799 30 L CB 0.591 42.627 42.059 -0.039 0.000 1.240 30 L HN 0.141 nan 8.230 nan 0.000 0.461 31 D N -0.328 120.056 120.400 -0.027 0.000 2.225 31 D HA 0.053 4.691 4.640 -0.002 0.000 0.249 31 D C 0.339 176.641 176.300 0.004 0.000 1.052 31 D CA -0.384 53.606 54.000 -0.016 0.000 0.909 31 D CB 1.710 42.509 40.800 -0.002 0.000 1.186 31 D HN 0.481 nan 8.370 nan 0.000 0.431 32 E N 1.813 122.026 120.200 0.021 0.000 2.187 32 E HA -0.127 4.221 4.350 -0.002 0.000 0.199 32 E C 1.980 178.660 176.600 0.133 0.000 1.004 32 E CA 1.723 58.185 56.400 0.103 0.000 0.813 32 E CB -0.461 29.326 29.700 0.144 0.000 0.736 32 E HN 0.756 nan 8.360 nan 0.000 0.468 33 G N 0.031 108.879 108.800 0.079 0.000 2.421 33 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.216 33 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.216 33 G C 1.658 176.594 174.900 0.061 0.000 1.171 33 G CA 1.365 46.505 45.100 0.067 0.000 0.775 33 G HN 0.294 nan 8.290 nan 0.000 0.543 34 T N 1.720 116.301 114.554 0.045 0.000 2.812 34 T HA 0.118 4.466 4.350 -0.002 0.000 0.264 34 T C 2.805 177.534 174.700 0.047 0.000 1.042 34 T CA 1.269 63.391 62.100 0.035 0.000 1.140 34 T CB -0.354 68.525 68.868 0.018 0.000 0.870 34 T HN 0.354 nan 8.240 nan 0.000 0.445 35 A N 1.521 124.377 122.820 0.060 0.000 1.940 35 A HA -0.030 4.289 4.320 -0.002 0.000 0.219 35 A C 2.304 179.981 177.584 0.156 0.000 1.176 35 A CA 1.223 53.317 52.037 0.095 0.000 0.631 35 A CB -0.909 18.134 19.000 0.072 0.000 0.814 35 A HN 0.474 nan 8.150 nan 0.000 0.446 36 L N -0.878 120.438 121.223 0.155 0.000 2.093 36 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 36 L C 2.832 179.736 176.870 0.057 0.000 1.085 36 L CA 1.454 56.351 54.840 0.095 0.000 0.755 36 L CB -0.429 41.675 42.059 0.074 0.000 0.904 36 L HN 0.344 nan 8.230 nan 0.000 0.435 37 S N -0.576 115.156 115.700 0.054 0.000 2.368 37 S HA -0.174 4.294 4.470 -0.002 0.000 0.224 37 S C 2.037 176.656 174.600 0.032 0.000 1.029 37 S CA 1.058 59.280 58.200 0.037 0.000 0.988 37 S CB -0.145 63.075 63.200 0.034 0.000 0.838 37 S HN 0.281 nan 8.310 nan 0.000 0.462 38 R N 0.960 121.482 120.500 0.037 0.000 2.096 38 R HA 0.058 4.397 4.340 -0.002 0.000 0.235 38 R C 1.443 177.761 176.300 0.030 0.000 1.127 38 R CA 1.034 57.151 56.100 0.029 0.000 0.968 38 R CB -0.270 30.046 30.300 0.026 0.000 0.861 38 R HN 0.344 nan 8.270 nan 0.000 0.440 39 L N -0.027 121.220 121.223 0.040 0.000 2.627 39 L HA 0.217 4.556 4.340 -0.002 0.000 0.233 39 L C 0.783 177.662 176.870 0.016 0.000 1.144 39 L CA 0.336 55.195 54.840 0.032 0.000 0.892 39 L CB -0.007 42.078 42.059 0.043 0.000 1.039 39 L HN 0.480 nan 8.230 nan 0.000 0.442 40 G N 1.241 110.050 108.800 0.014 0.000 2.298 40 G HA2 -0.283 3.675 3.960 -0.002 0.000 0.287 40 G HA3 -0.283 3.675 3.960 -0.002 0.000 0.287 40 G C -0.172 174.727 174.900 -0.001 0.000 1.075 40 G CA -0.161 44.943 45.100 0.006 0.000 0.960 40 G HN 0.288 nan 8.290 nan 0.000 0.502 41 L N -0.020 121.204 121.223 0.002 0.000 2.335 41 L HA 0.399 4.737 4.340 -0.002 0.000 0.268 41 L C 1.540 178.413 176.870 0.005 0.000 1.037 41 L CA -0.367 54.468 54.840 -0.007 0.000 0.895 41 L CB 0.884 42.935 42.059 -0.015 0.000 1.266 41 L HN 0.475 nan 8.230 nan 0.000 0.439 42 K N 2.830 123.228 120.400 -0.002 0.000 2.141 42 K HA 0.109 4.428 4.320 -0.002 0.000 0.202 42 K C 0.643 177.250 176.600 0.011 0.000 1.045 42 K CA -0.300 55.994 56.287 0.012 0.000 0.971 42 K CB 0.080 32.585 32.500 0.009 0.000 0.795 42 K HN 0.412 nan 8.250 nan 0.000 0.459 43 R N 1.331 121.806 120.500 -0.042 0.000 2.623 43 R HA -0.030 4.308 4.340 -0.002 0.000 0.271 43 R C 0.356 176.591 176.300 -0.108 0.000 1.043 43 R CA -0.182 55.839 56.100 -0.132 0.000 1.083 43 R CB -0.192 29.993 30.300 -0.192 0.000 0.974 43 R HN 0.360 nan 8.270 nan 0.000 0.436 44 Y N 0.839 121.141 120.300 0.003 0.000 2.523 44 Y HA 0.075 4.624 4.550 -0.002 0.000 0.279 44 Y C 1.967 177.871 175.900 0.006 0.000 1.139 44 Y CA -0.445 57.659 58.100 0.006 0.000 1.296 44 Y CB -0.902 37.565 38.460 0.012 0.000 1.045 44 Y HN 0.724 nan 8.280 nan 0.000 0.538 45 C N -1.396 117.819 119.300 -0.143 0.000 2.425 45 C HA -0.122 4.337 4.460 -0.002 0.000 0.277 45 C C 2.395 177.371 174.990 -0.023 0.000 1.280 45 C CA 0.464 59.462 59.018 -0.034 0.000 1.744 45 C CB -1.609 26.047 27.740 -0.140 0.000 1.989 45 C HN 0.682 nan 8.230 nan 0.000 0.491 46 C N 0.381 119.644 119.300 -0.061 0.000 2.475 46 C HA 0.054 4.513 4.460 -0.002 0.000 0.279 46 C C 3.117 178.086 174.990 -0.035 0.000 1.322 46 C CA 0.690 59.671 59.018 -0.062 0.000 1.734 46 C CB -1.297 26.402 27.740 -0.070 0.000 2.005 46 C HN 0.615 nan 8.230 nan 0.000 0.495 47 R N 1.396 121.903 120.500 0.011 0.000 2.091 47 R HA -0.169 4.169 4.340 -0.002 0.000 0.238 47 R C 2.320 178.634 176.300 0.024 0.000 1.136 47 R CA 1.880 57.995 56.100 0.025 0.000 0.959 47 R CB -0.249 30.100 30.300 0.081 0.000 0.856 47 R HN 0.623 nan 8.270 nan 0.000 0.437 48 R N -0.264 120.271 120.500 0.059 0.000 2.189 48 R HA -0.012 4.326 4.340 -0.002 0.000 0.218 48 R C 1.841 178.162 176.300 0.035 0.000 1.074 48 R CA 1.081 57.220 56.100 0.066 0.000 0.991 48 R CB -0.455 29.908 30.300 0.105 0.000 0.883 48 R HN 0.026 nan 8.270 nan 0.000 0.457 49 M N 0.580 120.167 119.600 -0.021 0.000 2.108 49 M HA -0.005 4.474 4.480 -0.002 0.000 0.261 49 M C 1.532 177.798 176.300 -0.057 0.000 1.066 49 M CA 1.512 56.757 55.300 -0.092 0.000 1.107 49 M CB -0.060 32.425 32.600 -0.192 0.000 1.356 49 M HN 0.235 nan 8.290 nan 0.000 0.406 50 I N -1.202 119.334 120.570 -0.057 0.000 2.494 50 I HA -0.107 4.062 4.170 -0.002 0.000 0.250 50 I C 2.192 178.322 176.117 0.022 0.000 1.112 50 I CA 0.700 61.971 61.300 -0.048 0.000 1.438 50 I CB -1.490 36.362 38.000 -0.246 0.000 1.111 50 I HN 0.286 nan 8.210 nan 0.000 0.431 51 L N 1.085 122.304 121.223 -0.007 0.000 2.017 51 L HA -0.146 4.192 4.340 -0.002 0.000 0.208 51 L C 2.126 179.098 176.870 0.169 0.000 1.073 51 L CA 2.097 56.996 54.840 0.097 0.000 0.745 51 L CB -1.062 41.048 42.059 0.086 0.000 0.894 51 L HN 0.111 nan 8.230 nan 0.000 0.432 52 T N -0.692 113.946 114.554 0.140 0.000 3.148 52 T HA -0.056 4.293 4.350 -0.002 0.000 0.253 52 T C 0.638 175.437 174.700 0.165 0.000 1.134 52 T CA 0.081 62.263 62.100 0.136 0.000 1.051 52 T CB -0.788 68.149 68.868 0.115 0.000 0.959 52 T HN 0.432 nan 8.240 nan 0.000 0.525 53 H N 1.193 120.324 119.070 0.103 0.000 2.610 53 H HA 0.352 4.907 4.556 -0.002 0.000 0.336 53 H C -1.104 174.272 175.328 0.080 0.000 1.087 53 H CA -0.165 55.904 56.048 0.037 0.000 1.405 53 H CB 0.683 30.387 29.762 -0.097 0.000 1.460 53 H HN -0.069 nan 8.280 nan 0.000 0.538 54 V N 5.711 125.214 119.914 -0.685 0.000 2.334 54 V HA -0.016 4.103 4.120 -0.002 0.000 0.281 54 V C -0.088 175.507 176.094 -0.833 0.000 1.016 54 V CA -0.650 61.335 62.300 -0.526 0.000 0.832 54 V CB 1.206 32.931 31.823 -0.163 0.000 0.999 54 V HN 0.780 nan 8.190 nan 0.000 0.439 55 D N 4.052 124.098 120.400 -0.590 0.000 2.483 55 D HA 0.318 4.957 4.640 -0.002 0.000 0.220 55 D C 0.997 177.298 176.300 0.001 0.000 1.173 55 D CA -0.054 53.795 54.000 -0.251 0.000 0.964 55 D CB 0.667 41.469 40.800 0.002 0.000 1.046 55 D HN 0.458 nan 8.370 nan 0.000 0.517 56 L N 2.950 124.213 121.223 0.067 0.000 2.217 56 L HA -0.012 4.327 4.340 -0.002 0.000 0.211 56 L C 2.179 179.279 176.870 0.382 0.000 1.107 56 L CA 0.215 55.168 54.840 0.188 0.000 0.783 56 L CB -0.351 41.899 42.059 0.318 0.000 0.919 56 L HN 0.441 nan 8.230 nan 0.000 0.442 57 I N 0.367 121.161 120.570 0.373 0.000 2.143 57 I HA -0.363 3.806 4.170 -0.002 0.000 0.245 57 I C 2.515 178.823 176.117 0.318 0.000 1.068 57 I CA 1.639 63.161 61.300 0.371 0.000 1.326 57 I CB -0.212 37.867 38.000 0.131 0.000 1.028 57 I HN 0.276 nan 8.210 nan 0.000 0.412 58 E N 0.577 120.901 120.200 0.207 0.000 2.136 58 E HA -0.335 4.014 4.350 -0.002 0.000 0.208 58 E C 2.264 178.934 176.600 0.117 0.000 1.035 58 E CA 1.936 58.425 56.400 0.149 0.000 0.838 58 E CB -0.435 29.341 29.700 0.127 0.000 0.748 58 E HN 0.591 nan 8.360 nan 0.000 0.459 59 K N -0.783 119.666 120.400 0.080 0.000 2.167 59 K HA -0.025 4.294 4.320 -0.002 0.000 0.203 59 K C 2.159 178.777 176.600 0.031 0.000 1.052 59 K CA 0.493 56.763 56.287 -0.030 0.000 0.956 59 K CB -0.175 32.242 32.500 -0.137 0.000 0.735 59 K HN 0.009 nan 8.250 nan 0.000 0.451 60 F N 1.268 121.311 119.950 0.155 0.000 2.161 60 F HA -0.177 4.349 4.527 -0.001 0.000 0.300 60 F C 1.823 177.769 175.800 0.243 0.000 1.089 60 F CA 1.208 59.349 58.000 0.237 0.000 1.282 60 F CB -0.302 38.771 39.000 0.122 0.000 1.010 60 F HN -0.066 nan 8.300 nan 0.000 0.485 61 L N -1.017 120.402 121.223 0.327 0.000 2.217 61 L HA -0.113 4.225 4.340 -0.002 0.000 0.211 61 L C 2.339 179.296 176.870 0.146 0.000 1.107 61 L CA 0.709 55.673 54.840 0.207 0.000 0.783 61 L CB -0.584 41.560 42.059 0.143 0.000 0.919 61 L HN -0.083 nan 8.230 nan 0.000 0.442 62 R N -0.256 120.289 120.500 0.075 0.000 2.127 62 R HA -0.135 4.203 4.340 -0.002 0.000 0.238 62 R C 0.027 176.274 176.300 -0.089 0.000 1.134 62 R CA 0.921 56.984 56.100 -0.062 0.000 0.975 62 R CB -0.419 29.769 30.300 -0.187 0.000 0.865 62 R HN 0.182 nan 8.270 nan 0.000 0.447 63 Y N 0.257 120.580 120.300 0.039 0.000 2.425 63 Y HA -0.033 4.516 4.550 -0.002 0.000 0.331 63 Y C 1.455 177.378 175.900 0.039 0.000 1.157 63 Y CA 0.023 58.144 58.100 0.036 0.000 1.372 63 Y CB 0.475 38.965 38.460 0.049 0.000 1.253 63 Y HN 0.068 nan 8.280 nan 0.000 0.536 64 N N 2.468 121.274 118.700 0.176 0.000 2.022 64 N HA -0.056 4.683 4.740 -0.002 0.000 0.194 64 N C -1.463 174.103 175.510 0.093 0.000 1.057 64 N CA 0.924 54.035 53.050 0.101 0.000 0.849 64 N CB -0.812 37.718 38.487 0.071 0.000 1.044 64 N HN 0.599 nan 8.380 nan 0.000 0.424 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.135 63.100 0.059 0.000 0.000 65 P CB 0.000 31.729 31.700 0.049 0.000 0.000