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 2fcm_1_A DATA FIRST_RESID 1 DATA SEQUENCE LQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEXIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRL 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 L HA 0.000 nan 4.340 nan 0.000 0.000 1 L C 0.000 176.803 176.870 -0.111 0.000 0.000 1 L CA 0.000 54.794 54.840 -0.077 0.000 0.000 1 L CB 0.000 42.017 42.059 -0.069 0.000 0.000 2 Q N 4.485 124.193 119.800 -0.153 0.000 2.333 2 Q HA 0.875 5.216 4.340 0.001 0.000 0.267 2 Q C -1.171 174.623 176.000 -0.344 0.000 1.012 2 Q CA -0.738 54.921 55.803 -0.240 0.000 0.824 2 Q CB 1.987 30.568 28.738 -0.262 0.000 1.290 2 Q HN 0.693 nan 8.270 nan 0.000 0.449 3 I N -0.969 119.372 120.570 -0.380 0.000 2.934 3 I HA 0.628 4.799 4.170 0.001 0.000 0.306 3 I C -1.323 174.501 176.117 -0.489 0.000 1.110 3 I CA -1.204 59.859 61.300 -0.396 0.000 1.019 3 I CB 1.774 39.654 38.000 -0.200 0.000 1.227 3 I HN 0.420 nan 8.210 nan 0.000 0.434 4 F N 2.436 122.361 119.950 -0.042 0.000 2.458 4 F HA 0.718 5.245 4.527 0.001 0.000 0.330 4 F C -0.124 175.632 175.800 -0.073 0.000 1.082 4 F CA -1.011 56.959 58.000 -0.050 0.000 0.995 4 F CB 2.034 41.005 39.000 -0.047 0.000 1.170 4 F HN 0.104 nan 8.300 nan 0.000 0.478 5 V N 2.970 122.945 119.914 0.102 0.000 2.487 5 V HA 0.413 4.534 4.120 0.001 0.000 0.298 5 V C -0.431 175.651 176.094 -0.020 0.000 1.028 5 V CA -1.054 61.249 62.300 0.007 0.000 0.860 5 V CB 1.584 33.407 31.823 0.000 0.000 0.991 5 V HN 0.556 nan 8.190 nan 0.000 0.427 6 K N 2.594 122.925 120.400 -0.115 0.000 2.123 6 K HA 0.681 5.002 4.320 0.001 0.000 0.259 6 K C 0.111 176.706 176.600 -0.008 0.000 0.960 6 K CA -0.413 55.828 56.287 -0.078 0.000 0.872 6 K CB 2.252 34.672 32.500 -0.133 0.000 1.079 6 K HN 0.886 nan 8.250 nan 0.000 0.440 7 T N -1.715 112.853 114.554 0.024 0.000 2.940 7 T HA 0.290 4.640 4.350 0.001 0.000 0.288 7 T C 1.230 175.961 174.700 0.052 0.000 1.033 7 T CA -0.915 61.208 62.100 0.039 0.000 1.033 7 T CB 1.100 69.982 68.868 0.024 0.000 1.079 7 T HN 0.523 nan 8.240 nan 0.000 0.496 8 L N 1.776 123.028 121.223 0.049 0.000 2.131 8 L HA -0.037 4.304 4.340 0.001 0.000 0.210 8 L C 2.628 179.515 176.870 0.029 0.000 1.092 8 L CA 2.425 57.291 54.840 0.042 0.000 0.759 8 L CB -0.865 41.212 42.059 0.030 0.000 0.903 8 L HN 1.040 nan 8.230 nan 0.000 0.435 9 T N -3.592 110.976 114.554 0.023 0.000 2.881 9 T HA 0.203 4.554 4.350 0.001 0.000 0.270 9 T C 1.337 176.046 174.700 0.015 0.000 1.068 9 T CA 0.974 63.083 62.100 0.016 0.000 1.131 9 T CB -0.032 68.844 68.868 0.013 0.000 0.871 9 T HN 0.651 nan 8.240 nan 0.000 0.479 10 G N 1.768 110.579 108.800 0.019 0.000 2.535 10 G HA2 -0.003 3.957 3.960 0.001 0.000 0.095 10 G HA3 -0.003 3.957 3.960 0.001 0.000 0.095 10 G C -0.267 174.638 174.900 0.009 0.000 2.409 10 G CA -0.163 44.946 45.100 0.014 0.000 1.254 10 G HN 0.867 nan 8.290 nan 0.000 0.367 11 K N 1.774 122.177 120.400 0.006 0.000 2.620 11 K HA 0.292 4.612 4.320 0.001 0.000 0.278 11 K C -0.225 176.377 176.600 0.003 0.000 0.967 11 K CA 1.371 57.660 56.287 0.003 0.000 1.017 11 K CB -0.158 32.346 32.500 0.007 0.000 0.853 11 K HN 0.380 nan 8.250 nan 0.000 0.504 12 T N 2.959 117.516 114.554 0.004 0.000 2.875 12 T HA 0.397 4.747 4.350 0.001 0.000 0.284 12 T C -0.018 174.710 174.700 0.047 0.000 0.995 12 T CA -0.716 61.397 62.100 0.022 0.000 1.060 12 T CB 0.539 69.420 68.868 0.022 0.000 0.967 12 T HN 0.658 nan 8.240 nan 0.000 0.476 13 I N 1.343 121.948 120.570 0.057 0.000 2.378 13 I HA 0.500 4.670 4.170 0.001 0.000 0.291 13 I C -0.587 175.573 176.117 0.072 0.000 0.992 13 I CA -0.369 60.961 61.300 0.050 0.000 1.154 13 I CB 1.390 39.404 38.000 0.023 0.000 1.315 13 I HN 0.436 nan 8.210 nan 0.000 0.448 14 T N 7.967 122.559 114.554 0.062 0.000 2.837 14 T HA 0.558 4.908 4.350 0.001 0.000 0.285 14 T C -0.518 174.153 174.700 -0.049 0.000 0.984 14 T CA -0.311 61.796 62.100 0.011 0.000 1.049 14 T CB 1.160 70.049 68.868 0.036 0.000 0.947 14 T HN 0.323 nan 8.240 nan 0.000 0.472 15 L N 3.054 124.213 121.223 -0.106 0.000 2.365 15 L HA 0.446 4.786 4.340 0.001 0.000 0.273 15 L C 0.079 176.883 176.870 -0.111 0.000 1.000 15 L CA -0.695 54.092 54.840 -0.087 0.000 0.819 15 L CB 1.844 43.857 42.059 -0.076 0.000 1.284 15 L HN 0.501 nan 8.230 nan 0.000 0.418 16 E N 2.790 122.942 120.200 -0.080 0.000 2.152 16 E HA 0.471 4.821 4.350 0.001 0.000 0.285 16 E C -0.618 175.942 176.600 -0.067 0.000 1.043 16 E CA 0.025 56.380 56.400 -0.076 0.000 0.839 16 E CB 1.188 30.855 29.700 -0.054 0.000 1.069 16 E HN 0.426 nan 8.360 nan 0.000 0.399 17 V N 0.830 120.700 119.914 -0.073 0.000 3.119 17 V HA 0.660 4.781 4.120 0.001 0.000 0.311 17 V C -0.453 175.608 176.094 -0.054 0.000 1.259 17 V CA -0.909 61.354 62.300 -0.061 0.000 1.067 17 V CB 2.049 33.831 31.823 -0.068 0.000 1.123 17 V HN 0.484 nan 8.190 nan 0.000 0.463 18 E N 0.770 120.943 120.200 -0.045 0.000 2.317 18 E HA 0.469 4.820 4.350 0.001 0.000 0.270 18 E C -2.301 174.276 176.600 -0.037 0.000 0.885 18 E CA -1.854 54.523 56.400 -0.037 0.000 0.760 18 E CB 2.582 32.265 29.700 -0.028 0.000 1.227 18 E HN 0.564 nan 8.360 nan 0.000 0.434 19 P HA -0.129 nan 4.420 nan 0.000 0.219 19 P C 0.620 177.905 177.300 -0.026 0.000 1.146 19 P CA 1.145 64.225 63.100 -0.034 0.000 0.808 19 P CB 0.295 31.978 31.700 -0.029 0.000 0.779 20 S N -1.107 114.580 115.700 -0.022 0.000 2.575 20 S HA 0.054 4.525 4.470 0.001 0.000 0.215 20 S C 0.538 175.130 174.600 -0.013 0.000 0.966 20 S CA -0.247 57.942 58.200 -0.018 0.000 0.911 20 S CB -0.606 62.584 63.200 -0.017 0.000 0.780 20 S HN 0.145 nan 8.310 nan 0.000 0.514 21 D N 4.002 124.393 120.400 -0.015 0.000 2.571 21 D HA 0.021 4.661 4.640 0.001 0.000 0.231 21 D C 0.782 177.084 176.300 0.003 0.000 1.133 21 D CA 0.714 54.708 54.000 -0.010 0.000 0.862 21 D CB 0.707 41.496 40.800 -0.017 0.000 1.179 21 D HN 0.337 nan 8.370 nan 0.000 0.474 22 T N -0.160 114.399 114.554 0.009 0.000 2.860 22 T HA 0.109 4.460 4.350 0.001 0.000 0.299 22 T C 1.876 176.595 174.700 0.031 0.000 1.045 22 T CA -0.946 61.168 62.100 0.024 0.000 1.071 22 T CB 0.787 69.667 68.868 0.019 0.000 0.985 22 T HN 0.139 nan 8.240 nan 0.000 0.537 23 I N 0.452 121.057 120.570 0.058 0.000 2.264 23 I HA -0.093 4.078 4.170 0.001 0.000 0.248 23 I C 2.523 178.656 176.117 0.026 0.000 1.111 23 I CA 1.346 62.674 61.300 0.047 0.000 1.382 23 I CB -1.616 36.430 38.000 0.078 0.000 1.060 23 I HN 0.813 nan 8.210 nan 0.000 0.418 24 E N 1.564 121.780 120.200 0.027 0.000 2.058 24 E HA -0.223 4.128 4.350 0.001 0.000 0.194 24 E C 1.932 178.537 176.600 0.009 0.000 0.997 24 E CA 1.555 57.965 56.400 0.017 0.000 0.801 24 E CB -0.136 29.574 29.700 0.017 0.000 0.746 24 E HN 0.347 nan 8.360 nan 0.000 0.450 25 N N -0.484 118.219 118.700 0.006 0.000 2.104 25 N HA -0.139 4.602 4.740 0.001 0.000 0.190 25 N C 1.738 177.244 175.510 -0.006 0.000 1.024 25 N CA 1.395 54.444 53.050 -0.001 0.000 0.853 25 N CB -0.377 38.108 38.487 -0.004 0.000 1.008 25 N HN 0.079 nan 8.380 nan 0.000 0.424 26 V N 1.284 121.194 119.914 -0.007 0.000 2.358 26 V HA -0.170 3.950 4.120 0.001 0.000 0.246 26 V C 2.056 178.144 176.094 -0.010 0.000 1.047 26 V CA 1.371 63.662 62.300 -0.015 0.000 1.035 26 V CB -0.356 31.454 31.823 -0.021 0.000 0.658 26 V HN 0.318 nan 8.190 nan 0.000 0.452 27 K N 0.452 120.850 120.400 -0.003 0.000 2.152 27 K HA -0.170 4.151 4.320 0.001 0.000 0.206 27 K C 2.225 178.825 176.600 -0.001 0.000 1.048 27 K CA 1.529 57.816 56.287 0.000 0.000 0.933 27 K CB -0.370 32.133 32.500 0.005 0.000 0.721 27 K HN 0.501 nan 8.250 nan 0.000 0.447 28 A N 1.568 124.387 122.820 -0.002 0.000 1.968 28 A HA -0.138 4.182 4.320 0.001 0.000 0.217 28 A C 1.843 179.424 177.584 -0.005 0.000 1.169 28 A CA 1.225 53.261 52.037 -0.002 0.000 0.638 28 A CB -0.147 18.852 19.000 -0.002 0.000 0.812 28 A HN 0.166 nan 8.150 nan 0.000 0.446 29 K N -0.227 120.167 120.400 -0.009 0.000 2.057 29 K HA -0.014 4.307 4.320 0.001 0.000 0.207 29 K C 1.651 178.246 176.600 -0.009 0.000 1.049 29 K CA 1.540 57.820 56.287 -0.012 0.000 0.931 29 K CB -0.321 32.168 32.500 -0.019 0.000 0.714 29 K HN 0.521 nan 8.250 nan 0.000 0.440 30 I N 1.036 121.602 120.570 -0.007 0.000 2.315 30 I HA -0.277 3.893 4.170 0.001 0.000 0.248 30 I C 2.736 178.852 176.117 -0.001 0.000 1.117 30 I CA 1.087 62.385 61.300 -0.003 0.000 1.404 30 I CB -0.205 37.794 38.000 -0.001 0.000 1.071 30 I HN 0.277 nan 8.210 nan 0.000 0.419 31 Q N 0.980 120.779 119.800 -0.000 0.000 2.124 31 Q HA -0.249 4.091 4.340 0.001 0.000 0.202 31 Q C 1.558 177.558 176.000 -0.000 0.000 0.977 31 Q CA 1.784 57.588 55.803 0.001 0.000 0.850 31 Q CB 0.079 28.818 28.738 0.001 0.000 0.901 31 Q HN 0.401 nan 8.270 nan 0.000 0.429 32 D N 0.173 120.572 120.400 -0.002 0.000 2.178 32 D HA -0.097 4.544 4.640 0.001 0.000 0.202 32 D C 1.434 177.733 176.300 -0.001 0.000 0.974 32 D CA 1.072 55.071 54.000 -0.002 0.000 0.841 32 D CB 0.146 40.943 40.800 -0.005 0.000 0.953 32 D HN 0.250 nan 8.370 nan 0.000 0.478 33 K N -0.177 120.222 120.400 -0.001 0.000 2.323 33 K HA 0.063 4.384 4.320 0.001 0.000 0.197 33 K C 0.535 177.137 176.600 0.003 0.000 1.043 33 K CA 0.484 56.771 56.287 0.000 0.000 0.997 33 K CB 0.776 33.276 32.500 0.000 0.000 0.807 33 K HN 0.132 nan 8.250 nan 0.000 0.497 37 P HA 0.126 nan 4.420 nan 0.000 0.264 37 P C -2.082 175.221 177.300 0.006 0.000 1.193 37 P CA -0.930 62.173 63.100 0.005 0.000 0.763 37 P CB 0.214 31.917 31.700 0.005 0.000 0.810 38 P HA -0.233 nan 4.420 nan 0.000 0.217 38 P C 0.973 178.278 177.300 0.009 0.000 1.151 38 P CA 1.595 64.700 63.100 0.008 0.000 0.849 38 P CB -0.229 31.476 31.700 0.007 0.000 0.787 39 D N -0.810 119.595 120.400 0.009 0.000 2.350 39 D HA -0.167 4.474 4.640 0.001 0.000 0.216 39 D C 1.301 177.607 176.300 0.009 0.000 0.968 39 D CA 0.841 54.847 54.000 0.010 0.000 0.894 39 D CB -0.714 40.091 40.800 0.008 0.000 0.909 39 D HN 0.338 nan 8.370 nan 0.000 0.520 40 Q N -0.191 119.615 119.800 0.009 0.000 2.319 40 Q HA 0.124 4.465 4.340 0.001 0.000 0.202 40 Q C 0.169 176.176 176.000 0.011 0.000 0.896 40 Q CA 0.041 55.849 55.803 0.009 0.000 0.942 40 Q CB 0.558 29.301 28.738 0.008 0.000 1.083 40 Q HN 0.380 nan 8.270 nan 0.000 0.510 41 Q N 0.496 120.303 119.800 0.011 0.000 2.274 41 Q HA 0.483 4.824 4.340 0.001 0.000 0.260 41 Q C -0.792 175.216 176.000 0.014 0.000 0.974 41 Q CA -0.629 55.182 55.803 0.013 0.000 0.876 41 Q CB 1.489 30.234 28.738 0.012 0.000 1.297 41 Q HN -0.153 nan 8.270 nan 0.000 0.446 42 R N 1.393 121.903 120.500 0.017 0.000 2.670 42 R HA 0.583 4.923 4.340 0.001 0.000 0.289 42 R C -1.377 174.935 176.300 0.021 0.000 0.965 42 R CA -0.556 55.554 56.100 0.016 0.000 0.899 42 R CB 1.166 31.475 30.300 0.015 0.000 1.173 42 R HN 0.534 nan 8.270 nan 0.000 0.456 43 L N 4.218 125.449 121.223 0.013 0.000 2.333 43 L HA 0.572 4.912 4.340 0.001 0.000 0.280 43 L C -0.565 176.316 176.870 0.019 0.000 1.004 43 L CA -0.859 53.993 54.840 0.020 0.000 0.820 43 L CB 1.525 43.582 42.059 -0.003 0.000 1.247 43 L HN 0.322 nan 8.230 nan 0.000 0.416 44 I N 3.112 123.726 120.570 0.073 0.000 2.404 44 I HA 0.373 4.543 4.170 0.001 0.000 0.293 44 I C -0.619 175.608 176.117 0.183 0.000 0.992 44 I CA -0.500 60.846 61.300 0.076 0.000 1.149 44 I CB 1.535 39.570 38.000 0.058 0.000 1.315 44 I HN 0.351 nan 8.210 nan 0.000 0.446 45 F N 5.582 125.506 119.950 -0.043 0.000 2.477 45 F HA 0.669 5.196 4.527 0.000 0.000 0.335 45 F C 0.761 176.566 175.800 0.008 0.000 1.130 45 F CA -0.970 57.029 58.000 -0.003 0.000 0.948 45 F CB 1.528 40.482 39.000 -0.077 0.000 1.154 45 F HN 0.746 nan 8.300 nan 0.000 0.439 46 A N 4.289 126.773 122.820 -0.559 0.000 2.511 46 A HA 0.139 4.460 4.320 0.001 0.000 0.297 46 A C 1.664 179.081 177.584 -0.277 0.000 1.476 46 A CA 1.658 53.373 52.037 -0.537 0.000 0.757 46 A CB -2.042 16.424 19.000 -0.890 0.000 1.072 46 A HN 2.678 nan 8.150 nan 0.000 0.413 47 G N -1.643 107.052 108.800 -0.175 0.000 2.336 47 G HA2 -0.269 3.691 3.960 0.001 0.000 0.233 47 G HA3 -0.269 3.691 3.960 0.001 0.000 0.233 47 G C 0.202 175.057 174.900 -0.075 0.000 1.053 47 G CA 0.827 45.855 45.100 -0.120 0.000 0.625 47 G HN 1.224 nan 8.290 nan 0.000 0.511 48 K N 1.166 121.528 120.400 -0.063 0.000 2.183 48 K HA 0.519 4.839 4.320 0.001 0.000 0.274 48 K C 0.168 176.744 176.600 -0.039 0.000 1.009 48 K CA -0.459 55.812 56.287 -0.026 0.000 0.888 48 K CB 1.722 34.228 32.500 0.010 0.000 1.078 48 K HN 0.354 nan 8.250 nan 0.000 0.459 49 Q N 3.881 123.666 119.800 -0.025 0.000 2.304 49 Q HA 0.175 4.515 4.340 0.001 0.000 0.260 49 Q C -0.929 175.028 176.000 -0.071 0.000 0.965 49 Q CA -0.389 55.395 55.803 -0.032 0.000 0.898 49 Q CB 0.589 29.326 28.738 -0.003 0.000 1.196 49 Q HN 0.498 nan 8.270 nan 0.000 0.402 50 L N 3.837 124.984 121.223 -0.127 0.000 2.305 50 L HA 0.338 4.678 4.340 0.001 0.000 0.281 50 L C 0.036 176.915 176.870 0.015 0.000 1.085 50 L CA -0.319 54.390 54.840 -0.220 0.000 0.813 50 L CB 1.048 42.933 42.059 -0.289 0.000 1.157 50 L HN 0.646 nan 8.230 nan 0.000 0.436 51 E N 1.682 121.991 120.200 0.182 0.000 2.227 51 E HA 0.054 4.405 4.350 0.001 0.000 0.282 51 E C -0.252 176.430 176.600 0.138 0.000 1.015 51 E CA -0.663 55.829 56.400 0.153 0.000 0.823 51 E CB 1.571 31.370 29.700 0.166 0.000 1.081 51 E HN 0.501 nan 8.360 nan 0.000 0.396 52 D N 2.460 122.908 120.400 0.081 0.000 2.221 52 D HA -0.111 4.530 4.640 0.001 0.000 0.204 52 D C 1.689 178.024 176.300 0.058 0.000 0.982 52 D CA 0.970 55.007 54.000 0.061 0.000 0.857 52 D CB -0.057 40.767 40.800 0.039 0.000 0.934 52 D HN 0.671 nan 8.370 nan 0.000 0.475 53 G N -0.359 108.474 108.800 0.055 0.000 2.880 53 G HA2 -0.060 3.901 3.960 0.001 0.000 0.209 53 G HA3 -0.060 3.901 3.960 0.001 0.000 0.209 53 G C 0.856 175.775 174.900 0.031 0.000 1.157 53 G CA -0.213 44.908 45.100 0.035 0.000 0.779 53 G HN 0.058 nan 8.290 nan 0.000 0.539 54 R N 0.464 121.000 120.500 0.060 0.000 2.543 54 R HA 0.424 4.765 4.340 0.001 0.000 0.268 54 R C 0.326 176.659 176.300 0.055 0.000 1.067 54 R CA -0.016 56.093 56.100 0.015 0.000 1.142 54 R CB 0.663 30.945 30.300 -0.029 0.000 1.110 54 R HN 0.237 nan 8.270 nan 0.000 0.549 55 T N -2.431 112.121 114.554 -0.003 0.000 2.948 55 T HA 0.315 4.665 4.350 0.001 0.000 0.285 55 T C 1.727 176.474 174.700 0.079 0.000 1.019 55 T CA -0.919 61.197 62.100 0.027 0.000 1.013 55 T CB 0.864 69.725 68.868 -0.013 0.000 1.117 55 T HN 0.425 nan 8.240 nan 0.000 0.533 56 L N 0.963 122.222 121.223 0.061 0.000 2.042 56 L HA -0.121 4.220 4.340 0.001 0.000 0.210 56 L C 3.107 179.994 176.870 0.029 0.000 1.076 56 L CA 1.815 56.683 54.840 0.048 0.000 0.749 56 L CB -0.835 41.204 42.059 -0.033 0.000 0.893 56 L HN 0.909 nan 8.230 nan 0.000 0.432 57 S N -1.254 114.443 115.700 -0.006 0.000 2.402 57 S HA -0.168 4.302 4.470 0.001 0.000 0.229 57 S C 1.519 176.100 174.600 -0.032 0.000 1.021 57 S CA 0.957 59.147 58.200 -0.017 0.000 0.974 57 S CB -0.422 62.765 63.200 -0.023 0.000 0.800 57 S HN 0.346 nan 8.310 nan 0.000 0.484 58 D N 1.516 121.867 120.400 -0.082 0.000 2.133 58 D HA -0.143 4.498 4.640 0.001 0.000 0.192 58 D C 1.149 177.326 176.300 -0.205 0.000 1.001 58 D CA 1.472 55.352 54.000 -0.199 0.000 0.844 58 D CB -0.450 40.129 40.800 -0.368 0.000 0.944 58 D HN 0.638 nan 8.370 nan 0.000 0.447 59 Y N 0.077 120.383 120.300 0.010 0.000 2.471 59 Y HA 0.121 4.672 4.550 0.001 0.000 0.286 59 Y C 0.671 176.612 175.900 0.069 0.000 1.188 59 Y CA -0.137 57.996 58.100 0.055 0.000 1.286 59 Y CB -0.379 38.120 38.460 0.064 0.000 1.072 59 Y HN -0.020 nan 8.280 nan 0.000 0.517 60 N N 1.250 120.027 118.700 0.128 0.000 2.725 60 N HA -0.232 4.509 4.740 0.001 0.000 0.251 60 N C -0.821 174.710 175.510 0.035 0.000 1.031 60 N CA -0.127 52.980 53.050 0.095 0.000 0.720 60 N CB -0.917 37.653 38.487 0.139 0.000 0.930 60 N HN 0.320 nan 8.380 nan 0.000 0.543 61 I N 1.841 122.338 120.570 -0.122 0.000 2.352 61 I HA 0.087 4.258 4.170 0.001 0.000 0.290 61 I C 0.775 176.786 176.117 -0.177 0.000 1.036 61 I CA 0.094 61.167 61.300 -0.378 0.000 1.336 61 I CB 1.174 38.862 38.000 -0.521 0.000 1.407 61 I HN 0.195 nan 8.210 nan 0.000 0.497 62 Q N 5.345 125.072 119.800 -0.121 0.000 2.712 62 Q HA 0.405 4.746 4.340 0.001 0.000 0.267 62 Q C -0.605 175.361 176.000 -0.057 0.000 1.062 62 Q CA -1.246 54.526 55.803 -0.052 0.000 0.888 62 Q CB 1.355 30.096 28.738 0.006 0.000 1.374 62 Q HN 0.480 nan 8.270 nan 0.000 0.498 63 K N 0.438 120.815 120.400 -0.038 0.000 2.527 63 K HA -0.066 4.255 4.320 0.001 0.000 0.278 63 K C -0.616 175.971 176.600 -0.022 0.000 0.981 63 K CA 0.454 56.710 56.287 -0.052 0.000 1.009 63 K CB 0.259 32.739 32.500 -0.034 0.000 0.895 63 K HN 0.666 nan 8.250 nan 0.000 0.493 64 E N -0.636 119.521 120.200 -0.072 0.000 3.370 64 E HA -0.204 4.147 4.350 0.001 0.000 0.291 64 E C -0.798 175.917 176.600 0.192 0.000 0.916 64 E CA 0.803 57.242 56.400 0.066 0.000 0.981 64 E CB -1.361 28.449 29.700 0.184 0.000 1.498 64 E HN 0.676 nan 8.360 nan 0.000 0.452 65 S N 0.388 116.139 115.700 0.086 0.000 2.585 65 S HA 0.264 4.735 4.470 0.001 0.000 0.273 65 S C 0.275 175.007 174.600 0.219 0.000 1.339 65 S CA -0.033 58.266 58.200 0.164 0.000 1.028 65 S CB 1.268 64.433 63.200 -0.059 0.000 0.906 65 S HN 0.151 nan 8.310 nan 0.000 0.528 66 T N 3.512 118.253 114.554 0.312 0.000 2.770 66 T HA 0.464 4.814 4.350 0.001 0.000 0.283 66 T C -0.365 174.440 174.700 0.175 0.000 0.988 66 T CA -0.453 61.777 62.100 0.216 0.000 0.957 66 T CB 0.289 69.228 68.868 0.118 0.000 0.930 66 T HN 0.329 nan 8.240 nan 0.000 0.443 67 L N 3.634 124.886 121.223 0.048 0.000 2.334 67 L HA 0.487 4.828 4.340 0.001 0.000 0.275 67 L C 0.321 177.115 176.870 -0.127 0.000 1.036 67 L CA -1.060 53.813 54.840 0.055 0.000 0.807 67 L CB 0.963 43.038 42.059 0.026 0.000 1.231 67 L HN 0.549 nan 8.230 nan 0.000 0.438 68 H N 3.362 122.476 119.070 0.074 0.000 2.519 68 H HA 0.232 4.789 4.556 0.001 0.000 0.316 68 H C -0.674 174.670 175.328 0.028 0.000 1.065 68 H CA -0.817 55.257 56.048 0.043 0.000 1.264 68 H CB 2.428 32.207 29.762 0.029 0.000 1.413 68 H HN 0.222 nan 8.280 nan 0.000 0.465 69 L N 5.681 126.958 121.223 0.089 0.000 2.278 69 L HA 0.176 4.516 4.340 0.001 0.000 0.287 69 L C -0.271 176.636 176.870 0.062 0.000 1.072 69 L CA -0.481 54.394 54.840 0.058 0.000 0.819 69 L CB 0.440 42.518 42.059 0.032 0.000 1.176 69 L HN 0.409 nan 8.230 nan 0.000 0.435 70 V N 5.115 125.058 119.914 0.049 0.000 2.540 70 V HA 0.628 4.748 4.120 0.001 0.000 0.302 70 V C -0.862 175.247 176.094 0.024 0.000 1.035 70 V CA -0.787 61.535 62.300 0.036 0.000 0.873 70 V CB 1.773 33.615 31.823 0.031 0.000 0.992 70 V HN 0.559 nan 8.190 nan 0.000 0.428 71 L N 5.043 126.278 121.223 0.020 0.000 2.325 71 L HA 0.669 5.009 4.340 0.001 0.000 0.278 71 L C 0.261 177.138 176.870 0.012 0.000 1.023 71 L CA -0.387 54.462 54.840 0.015 0.000 0.811 71 L CB 1.455 43.522 42.059 0.014 0.000 1.249 71 L HN 0.854 nan 8.230 nan 0.000 0.431 72 R N 3.111 123.617 120.500 0.010 0.000 2.352 72 R HA 0.591 4.932 4.340 0.001 0.000 0.304 72 R C -0.931 175.374 176.300 0.008 0.000 1.104 72 R CA -0.356 55.750 56.100 0.008 0.000 0.991 72 R CB 0.653 30.957 30.300 0.008 0.000 1.140 72 R HN 0.571 nan 8.270 nan 0.000 0.540 73 L N 0.000 121.227 121.223 0.007 0.000 2.949 73 L HA 0.000 4.341 4.340 0.001 0.000 0.249 73 L CA 0.000 54.844 54.840 0.007 0.000 0.813 73 L CB 0.000 42.063 42.059 0.007 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502