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 2h4u_1_B DATA FIRST_RESID 19 DATA SEQUENCE RNFERVLGKI TLVSAAPGKV ICEMKVEEEH TNAIGTLHGG LTATLVDNIS DATA SEQUENCE TMALLCTERG APGVSVDMNI TYMSPAKLGE DIVITAHVLK QGKTLAFTSV DATA SEQUENCE DLTNKATGKL IAQGRHTKHL G 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 19 R HA 0.000 nan 4.340 nan 0.000 0.208 19 R C 0.000 176.317 176.300 0.028 0.000 0.893 19 R CA 0.000 56.108 56.100 0.013 0.000 0.921 19 R CB 0.000 30.308 30.300 0.014 0.000 0.687 20 N N -0.110 118.613 118.700 0.039 0.000 2.531 20 N HA 0.039 4.780 4.740 0.001 0.000 0.301 20 N C 0.616 176.191 175.510 0.108 0.000 1.310 20 N CA -0.257 52.841 53.050 0.080 0.000 0.949 20 N CB -0.483 38.053 38.487 0.082 0.000 1.111 20 N HN 0.025 nan 8.380 nan 0.000 0.565 21 F N -0.236 119.715 119.950 0.001 0.000 2.293 21 F HA 0.015 4.541 4.527 -0.001 0.000 0.300 21 F C 1.752 177.553 175.800 0.003 0.000 1.086 21 F CA 1.008 59.008 58.000 -0.001 0.000 1.375 21 F CB 0.079 39.078 39.000 -0.002 0.000 1.045 21 F HN 0.518 nan 8.300 nan 0.000 0.516 22 E N 0.262 120.462 120.200 -0.001 0.000 2.401 22 E HA -0.215 4.136 4.350 0.001 0.000 0.199 22 E C 2.047 178.575 176.600 -0.121 0.000 1.023 22 E CA 0.672 57.032 56.400 -0.066 0.000 0.859 22 E CB -0.141 29.565 29.700 0.011 0.000 0.780 22 E HN 0.521 nan 8.360 nan 0.000 0.523 23 R N 0.592 121.016 120.500 -0.127 0.000 2.170 23 R HA -0.156 4.185 4.340 0.001 0.000 0.242 23 R C 2.098 178.311 176.300 -0.145 0.000 1.145 23 R CA 1.652 57.686 56.100 -0.110 0.000 0.984 23 R CB -1.051 29.195 30.300 -0.090 0.000 0.869 23 R HN 0.280 nan 8.270 nan 0.000 0.455 24 V N -0.928 118.827 119.914 -0.265 0.000 2.970 24 V HA 0.040 4.160 4.120 0.001 0.000 0.260 24 V C 1.624 177.656 176.094 -0.103 0.000 1.100 24 V CA 1.045 63.202 62.300 -0.239 0.000 1.122 24 V CB -0.368 31.174 31.823 -0.469 0.000 0.721 24 V HN 0.275 nan 8.190 nan 0.000 0.483 25 L N 1.009 122.170 121.223 -0.103 0.000 2.653 25 L HA 0.418 4.759 4.340 0.001 0.000 0.231 25 L C 2.421 179.277 176.870 -0.023 0.000 1.153 25 L CA 0.460 55.269 54.840 -0.053 0.000 0.933 25 L CB -0.601 41.426 42.059 -0.052 0.000 1.175 25 L HN 0.396 nan 8.230 nan 0.000 0.473 26 G N 0.610 109.400 108.800 -0.016 0.000 2.475 26 G HA2 -0.235 3.726 3.960 0.001 0.000 0.220 26 G HA3 -0.235 3.726 3.960 0.001 0.000 0.220 26 G C 1.597 176.506 174.900 0.016 0.000 1.125 26 G CA 0.520 45.617 45.100 -0.005 0.000 0.755 26 G HN 0.315 nan 8.290 nan 0.000 0.565 27 K N 0.183 120.614 120.400 0.052 0.000 2.404 27 K HA 0.197 4.518 4.320 0.001 0.000 0.194 27 K C 0.898 177.508 176.600 0.018 0.000 1.023 27 K CA -0.332 55.993 56.287 0.064 0.000 1.094 27 K CB 0.206 32.802 32.500 0.160 0.000 0.841 27 K HN 0.591 nan 8.250 nan 0.000 0.523 28 I N 0.359 120.920 120.570 -0.014 0.000 2.588 28 I HA 0.056 4.226 4.170 0.001 0.000 0.283 28 I C 0.215 176.321 176.117 -0.019 0.000 1.119 28 I CA -0.322 60.958 61.300 -0.035 0.000 1.419 28 I CB 0.777 38.750 38.000 -0.045 0.000 1.394 28 I HN -0.131 nan 8.210 nan 0.000 0.562 29 T N 4.911 119.453 114.554 -0.019 0.000 2.829 29 T HA 0.514 4.865 4.350 0.001 0.000 0.282 29 T C -0.430 174.260 174.700 -0.016 0.000 0.990 29 T CA -0.878 61.214 62.100 -0.013 0.000 1.028 29 T CB 1.672 70.535 68.868 -0.008 0.000 0.951 29 T HN 0.643 nan 8.240 nan 0.000 0.460 30 L N 4.664 125.879 121.223 -0.014 0.000 2.313 30 L HA 0.418 4.758 4.340 0.001 0.000 0.282 30 L C 0.718 177.580 176.870 -0.014 0.000 1.092 30 L CA 0.096 54.927 54.840 -0.015 0.000 0.831 30 L CB 0.651 42.702 42.059 -0.013 0.000 1.159 30 L HN 0.698 nan 8.230 nan 0.000 0.442 31 V N 2.906 122.810 119.914 -0.017 0.000 2.575 31 V HA 0.236 4.357 4.120 0.001 0.000 0.242 31 V C 0.601 176.686 176.094 -0.015 0.000 1.045 31 V CA 1.158 63.449 62.300 -0.015 0.000 1.065 31 V CB 0.089 31.903 31.823 -0.016 0.000 0.717 31 V HN 0.953 nan 8.190 nan 0.000 0.467 32 S N -0.954 114.735 115.700 -0.019 0.000 2.558 32 S HA 0.773 5.243 4.470 0.001 0.000 0.277 32 S C -0.972 173.614 174.600 -0.023 0.000 1.143 32 S CA -0.096 58.093 58.200 -0.018 0.000 0.865 32 S CB 1.870 65.060 63.200 -0.017 0.000 1.102 32 S HN 0.685 nan 8.310 nan 0.000 0.454 33 A N 1.144 123.953 122.820 -0.018 0.000 2.410 33 A HA 0.939 5.260 4.320 0.001 0.000 0.289 33 A C -0.087 177.489 177.584 -0.013 0.000 1.200 33 A CA -0.258 51.767 52.037 -0.019 0.000 0.751 33 A CB 0.566 19.557 19.000 -0.014 0.000 1.161 33 A HN 1.906 nan 8.150 nan 0.000 0.459 34 A N 3.183 125.994 122.820 -0.015 0.000 2.430 34 A HA 0.967 5.287 4.320 0.001 0.000 0.300 34 A C -3.043 174.541 177.584 -0.001 0.000 1.124 34 A CA -1.976 50.057 52.037 -0.006 0.000 0.766 34 A CB 0.783 19.781 19.000 -0.003 0.000 1.328 34 A HN 0.496 nan 8.150 nan 0.000 0.424 35 P HA 0.287 nan 4.420 nan 0.000 0.263 35 P C 0.964 178.277 177.300 0.022 0.000 1.195 35 P CA 2.114 65.221 63.100 0.012 0.000 0.762 35 P CB 0.537 32.245 31.700 0.014 0.000 0.799 36 G N 2.115 110.930 108.800 0.025 0.000 2.184 36 G HA2 -0.286 3.675 3.960 0.001 0.000 0.264 36 G HA3 -0.286 3.675 3.960 0.001 0.000 0.264 36 G C 0.152 175.076 174.900 0.040 0.000 0.975 36 G CA 0.465 45.594 45.100 0.048 0.000 0.642 36 G HN 0.712 nan 8.290 nan 0.000 0.536 37 K N -0.129 120.264 120.400 -0.012 0.000 2.619 37 K HA 0.554 4.875 4.320 0.001 0.000 0.251 37 K C -0.985 175.559 176.600 -0.094 0.000 0.987 37 K CA -0.689 55.538 56.287 -0.101 0.000 0.844 37 K CB 1.948 34.392 32.500 -0.093 0.000 1.237 37 K HN 0.100 nan 8.250 nan 0.000 0.447 38 V N 5.821 125.666 119.914 -0.115 0.000 2.483 38 V HA 0.527 4.648 4.120 0.001 0.000 0.295 38 V C -0.165 175.868 176.094 -0.102 0.000 1.035 38 V CA -0.689 61.562 62.300 -0.082 0.000 0.896 38 V CB 1.563 33.355 31.823 -0.052 0.000 0.986 38 V HN 0.649 nan 8.190 nan 0.000 0.447 39 I N 3.822 124.350 120.570 -0.071 0.000 2.436 39 I HA 0.521 4.692 4.170 0.001 0.000 0.289 39 I C -0.486 175.606 176.117 -0.041 0.000 1.010 39 I CA -0.139 61.124 61.300 -0.062 0.000 1.098 39 I CB 1.719 39.689 38.000 -0.050 0.000 1.266 39 I HN 0.543 nan 8.210 nan 0.000 0.434 40 C N 4.283 123.560 119.300 -0.038 0.000 2.719 40 C HA 0.644 5.105 4.460 0.001 0.000 0.327 40 C C -0.135 174.837 174.990 -0.030 0.000 1.238 40 C CA -0.466 58.533 59.018 -0.031 0.000 1.727 40 C CB 2.227 29.948 27.740 -0.031 0.000 2.256 40 C HN 0.729 nan 8.230 nan 0.000 0.489 41 E N 0.601 120.784 120.200 -0.029 0.000 2.416 41 E HA 0.774 5.125 4.350 0.001 0.000 0.273 41 E C -1.226 175.351 176.600 -0.039 0.000 0.935 41 E CA -0.540 55.843 56.400 -0.029 0.000 0.784 41 E CB 2.241 31.930 29.700 -0.018 0.000 1.301 41 E HN 0.733 nan 8.360 nan 0.000 0.454 42 M N -0.799 118.774 119.600 -0.045 0.000 2.534 42 M HA 0.503 4.984 4.480 0.001 0.000 0.280 42 M C -1.750 174.531 176.300 -0.033 0.000 1.217 42 M CA -0.994 54.273 55.300 -0.056 0.000 0.893 42 M CB 2.145 34.662 32.600 -0.137 0.000 1.730 42 M HN 0.172 nan 8.290 nan 0.000 0.483 43 K N 1.515 121.917 120.400 0.003 0.000 2.183 43 K HA 0.588 4.909 4.320 0.001 0.000 0.274 43 K C -1.272 175.380 176.600 0.087 0.000 1.009 43 K CA -0.760 55.549 56.287 0.037 0.000 0.888 43 K CB 1.892 34.421 32.500 0.049 0.000 1.078 43 K HN 0.691 nan 8.250 nan 0.000 0.459 44 V N 5.477 125.446 119.914 0.093 0.000 2.408 44 V HA 0.171 4.292 4.120 0.001 0.000 0.267 44 V C -0.564 175.682 176.094 0.253 0.000 1.047 44 V CA -0.019 62.408 62.300 0.212 0.000 0.937 44 V CB 0.782 32.669 31.823 0.106 0.000 0.999 44 V HN 0.797 nan 8.190 nan 0.000 0.472 45 E N 3.988 124.424 120.200 0.394 0.000 2.232 45 E HA 0.249 4.600 4.350 0.001 0.000 0.264 45 E C 0.545 177.111 176.600 -0.057 0.000 0.973 45 E CA -0.606 55.813 56.400 0.031 0.000 0.849 45 E CB 1.582 31.190 29.700 -0.153 0.000 1.198 45 E HN 0.800 nan 8.360 nan 0.000 0.407 46 E N 1.240 121.402 120.200 -0.063 0.000 2.147 46 E HA -0.301 4.049 4.350 0.001 0.000 0.199 46 E C 1.618 178.160 176.600 -0.095 0.000 1.005 46 E CA 1.595 57.965 56.400 -0.050 0.000 0.810 46 E CB 0.103 29.778 29.700 -0.042 0.000 0.736 46 E HN 0.599 nan 8.360 nan 0.000 0.460 47 E N -0.638 119.430 120.200 -0.221 0.000 2.208 47 E HA -0.263 4.088 4.350 0.001 0.000 0.202 47 E C 1.246 177.708 176.600 -0.230 0.000 1.014 47 E CA 1.855 58.075 56.400 -0.300 0.000 0.819 47 E CB -0.101 29.290 29.700 -0.516 0.000 0.735 47 E HN 0.575 nan 8.360 nan 0.000 0.469 48 H N -1.102 117.971 119.070 0.005 0.000 2.648 48 H HA 0.115 4.672 4.556 0.001 0.000 0.265 48 H C 0.567 175.937 175.328 0.070 0.000 0.961 48 H CA 0.396 56.456 56.048 0.021 0.000 1.185 48 H CB 0.620 30.394 29.762 0.020 0.000 1.449 48 H HN 0.098 nan 8.280 nan 0.000 0.523 49 T N -0.076 114.569 114.554 0.151 0.000 2.874 49 T HA 0.182 4.533 4.350 0.001 0.000 0.281 49 T C 0.651 175.455 174.700 0.173 0.000 0.994 49 T CA -0.962 61.219 62.100 0.137 0.000 1.015 49 T CB 1.720 70.634 68.868 0.077 0.000 1.028 49 T HN 0.317 nan 8.240 nan 0.000 0.523 50 N N 0.482 119.264 118.700 0.136 0.000 2.531 50 N HA 0.507 5.247 4.740 0.001 0.000 0.301 50 N C 1.289 176.833 175.510 0.057 0.000 1.310 50 N CA -0.424 52.700 53.050 0.123 0.000 0.949 50 N CB -0.288 38.143 38.487 -0.094 0.000 1.111 50 N HN 0.704 nan 8.380 nan 0.000 0.565 51 A N -0.893 121.943 122.820 0.027 0.000 2.119 51 A HA 0.116 4.436 4.320 0.001 0.000 0.216 51 A C 1.414 178.999 177.584 0.002 0.000 1.152 51 A CA 0.549 52.596 52.037 0.016 0.000 0.708 51 A CB -0.708 18.299 19.000 0.011 0.000 0.805 51 A HN 0.584 nan 8.150 nan 0.000 0.460 52 I N -0.860 119.704 120.570 -0.011 0.000 3.684 52 I HA 0.133 4.304 4.170 0.001 0.000 0.304 52 I C 1.499 177.614 176.117 -0.004 0.000 1.278 52 I CA 0.963 62.255 61.300 -0.014 0.000 1.272 52 I CB -1.746 36.235 38.000 -0.031 0.000 1.029 52 I HN 0.421 nan 8.210 nan 0.000 0.458 53 G N 2.841 111.645 108.800 0.007 0.000 2.198 53 G HA2 -0.241 3.719 3.960 0.001 0.000 0.257 53 G HA3 -0.241 3.719 3.960 0.001 0.000 0.257 53 G C 0.326 175.238 174.900 0.021 0.000 1.042 53 G CA 0.683 45.794 45.100 0.017 0.000 0.791 53 G HN 0.596 nan 8.290 nan 0.000 0.502 54 T N -2.642 111.922 114.554 0.017 0.000 2.916 54 T HA 0.701 5.052 4.350 0.001 0.000 0.292 54 T C 0.478 175.204 174.700 0.043 0.000 1.055 54 T CA -0.907 61.206 62.100 0.022 0.000 1.009 54 T CB 2.276 71.144 68.868 -0.000 0.000 1.118 54 T HN 0.805 nan 8.240 nan 0.000 0.497 55 L N 2.911 124.171 121.223 0.061 0.000 2.678 55 L HA -0.029 4.312 4.340 0.001 0.000 0.285 55 L C 0.687 177.615 176.870 0.098 0.000 1.233 55 L CA 0.044 54.942 54.840 0.096 0.000 0.920 55 L CB 0.143 42.250 42.059 0.081 0.000 1.176 55 L HN 0.796 nan 8.230 nan 0.000 0.495 56 H N 4.571 123.676 119.070 0.057 0.000 2.975 56 H HA -0.019 4.538 4.556 0.002 0.000 0.303 56 H C 1.122 176.481 175.328 0.052 0.000 1.023 56 H CA 0.745 56.817 56.048 0.040 0.000 1.473 56 H CB 1.470 31.267 29.762 0.057 0.000 1.498 56 H HN 0.864 nan 8.280 nan 0.000 0.549 57 G N 3.750 112.514 108.800 -0.061 0.000 2.507 57 G HA2 -0.317 3.644 3.960 0.001 0.000 0.221 57 G HA3 -0.317 3.644 3.960 0.001 0.000 0.221 57 G C 1.675 176.753 174.900 0.297 0.000 1.119 57 G CA 0.704 45.824 45.100 0.033 0.000 0.751 57 G HN 0.705 nan 8.290 nan 0.000 0.574 58 G N 0.433 109.540 108.800 0.511 0.000 2.408 58 G HA2 -0.058 3.903 3.960 0.001 0.000 0.217 58 G HA3 -0.058 3.903 3.960 0.001 0.000 0.217 58 G C 1.679 176.734 174.900 0.259 0.000 1.150 58 G CA 0.973 46.291 45.100 0.363 0.000 0.776 58 G HN 0.410 nan 8.290 nan 0.000 0.542 59 L N 1.053 122.428 121.223 0.253 0.000 2.027 59 L HA 0.048 4.389 4.340 0.001 0.000 0.206 59 L C 2.873 179.823 176.870 0.135 0.000 1.074 59 L CA 2.465 57.398 54.840 0.154 0.000 0.745 59 L CB -1.153 40.979 42.059 0.123 0.000 0.898 59 L HN 0.171 nan 8.230 nan 0.000 0.433 60 T N 0.341 114.997 114.554 0.170 0.000 2.649 60 T HA -0.306 4.045 4.350 0.001 0.000 0.268 60 T C 1.873 176.634 174.700 0.102 0.000 1.036 60 T CA 1.884 64.071 62.100 0.145 0.000 1.157 60 T CB -0.709 68.314 68.868 0.260 0.000 0.861 60 T HN 0.560 nan 8.240 nan 0.000 0.445 61 A N 1.003 123.908 122.820 0.142 0.000 1.972 61 A HA -0.110 4.211 4.320 0.001 0.000 0.219 61 A C 2.560 180.171 177.584 0.045 0.000 1.169 61 A CA 2.049 54.131 52.037 0.074 0.000 0.635 61 A CB -1.120 17.944 19.000 0.107 0.000 0.810 61 A HN 0.522 nan 8.150 nan 0.000 0.446 62 T N 0.630 115.245 114.554 0.101 0.000 2.746 62 T HA -0.106 4.245 4.350 0.001 0.000 0.267 62 T C 1.790 176.520 174.700 0.050 0.000 1.039 62 T CA 1.501 63.669 62.100 0.114 0.000 1.142 62 T CB -0.411 68.565 68.868 0.180 0.000 0.866 62 T HN 0.378 nan 8.240 nan 0.000 0.444 63 L N 0.674 121.915 121.223 0.030 0.000 2.083 63 L HA -0.091 4.250 4.340 0.001 0.000 0.209 63 L C 2.661 179.529 176.870 -0.004 0.000 1.083 63 L CA 0.808 55.650 54.840 0.004 0.000 0.752 63 L CB -0.685 41.369 42.059 -0.009 0.000 0.899 63 L HN 0.145 nan 8.230 nan 0.000 0.433 64 V N -0.416 119.487 119.914 -0.019 0.000 2.307 64 V HA -0.300 3.821 4.120 0.001 0.000 0.245 64 V C 2.329 178.389 176.094 -0.056 0.000 1.045 64 V CA 2.043 64.319 62.300 -0.041 0.000 1.024 64 V CB -0.468 31.307 31.823 -0.079 0.000 0.651 64 V HN 0.519 nan 8.190 nan 0.000 0.449 65 D N -0.212 120.118 120.400 -0.117 0.000 2.123 65 D HA -0.204 4.437 4.640 0.001 0.000 0.196 65 D C 2.027 178.358 176.300 0.050 0.000 0.992 65 D CA 1.437 55.358 54.000 -0.132 0.000 0.833 65 D CB -0.101 40.636 40.800 -0.107 0.000 0.954 65 D HN 0.428 nan 8.370 nan 0.000 0.455 66 N N 0.014 118.737 118.700 0.039 0.000 2.148 66 N HA -0.086 4.655 4.740 0.001 0.000 0.186 66 N C 2.037 177.572 175.510 0.042 0.000 1.031 66 N CA 0.449 53.528 53.050 0.049 0.000 0.848 66 N CB 0.162 38.672 38.487 0.038 0.000 1.005 66 N HN 0.120 nan 8.380 nan 0.000 0.427 67 I N 1.677 122.263 120.570 0.026 0.000 2.286 67 I HA -0.192 3.979 4.170 0.001 0.000 0.248 67 I C 2.610 178.746 176.117 0.032 0.000 1.115 67 I CA 0.963 62.272 61.300 0.015 0.000 1.392 67 I CB -1.805 36.193 38.000 -0.004 0.000 1.065 67 I HN 0.163 nan 8.210 nan 0.000 0.418 68 S N 0.500 116.241 115.700 0.069 0.000 2.368 68 S HA -0.180 4.291 4.470 0.001 0.000 0.225 68 S C 2.026 176.674 174.600 0.080 0.000 1.030 68 S CA 1.829 60.091 58.200 0.103 0.000 0.999 68 S CB -1.233 62.097 63.200 0.216 0.000 0.844 68 S HN 0.444 nan 8.310 nan 0.000 0.459 69 T N 2.940 117.551 114.554 0.094 0.000 2.720 69 T HA -0.033 4.317 4.350 0.001 0.000 0.268 69 T C 1.876 176.591 174.700 0.025 0.000 1.037 69 T CA 1.789 63.921 62.100 0.053 0.000 1.144 69 T CB -0.517 68.392 68.868 0.068 0.000 0.864 69 T HN 0.384 nan 8.240 nan 0.000 0.444 70 M N 1.040 120.654 119.600 0.023 0.000 2.080 70 M HA -0.120 4.361 4.480 0.001 0.000 0.260 70 M C 2.885 179.186 176.300 0.002 0.000 1.068 70 M CA 1.826 57.131 55.300 0.008 0.000 1.109 70 M CB -0.626 31.975 32.600 0.002 0.000 1.342 70 M HN 0.340 nan 8.290 nan 0.000 0.405 71 A N 0.191 123.012 122.820 0.002 0.000 1.933 71 A HA -0.119 4.202 4.320 0.001 0.000 0.218 71 A C 2.016 179.601 177.584 0.002 0.000 1.175 71 A CA 1.279 53.314 52.037 -0.003 0.000 0.628 71 A CB -0.580 18.419 19.000 -0.002 0.000 0.814 71 A HN 0.315 nan 8.150 nan 0.000 0.444 72 L N -0.327 120.896 121.223 0.000 0.000 1.961 72 L HA -0.106 4.234 4.340 0.001 0.000 0.210 72 L C 2.439 179.303 176.870 -0.011 0.000 1.072 72 L CA 1.654 56.488 54.840 -0.011 0.000 0.749 72 L CB -1.058 40.984 42.059 -0.028 0.000 0.889 72 L HN 0.388 nan 8.230 nan 0.000 0.432 73 L N -1.185 120.033 121.223 -0.008 0.000 2.283 73 L HA -0.287 4.054 4.340 0.001 0.000 0.217 73 L C 1.160 178.026 176.870 -0.006 0.000 1.104 73 L CA 0.575 55.411 54.840 -0.007 0.000 0.772 73 L CB -0.587 41.470 42.059 -0.003 0.000 0.899 73 L HN 0.351 nan 8.230 nan 0.000 0.439 74 C N 0.490 119.787 119.300 -0.005 0.000 2.447 74 C HA 0.308 4.769 4.460 0.001 0.000 0.402 74 C C 1.010 175.999 174.990 -0.003 0.000 1.356 74 C CA -0.533 58.482 59.018 -0.004 0.000 1.712 74 C CB -1.577 26.160 27.740 -0.005 0.000 2.540 74 C HN 0.437 nan 8.230 nan 0.000 0.593 75 T N -3.751 110.800 114.554 -0.004 0.000 2.883 75 T HA 0.389 4.740 4.350 0.001 0.000 0.296 75 T C 0.665 175.362 174.700 -0.006 0.000 1.117 75 T CA -0.354 61.744 62.100 -0.003 0.000 1.006 75 T CB 1.633 70.499 68.868 -0.003 0.000 1.191 75 T HN 0.073 nan 8.240 nan 0.000 0.508 76 E N 0.886 121.083 120.200 -0.004 0.000 2.086 76 E HA -0.195 4.156 4.350 0.001 0.000 0.200 76 E C 1.058 177.652 176.600 -0.009 0.000 1.012 76 E CA 1.402 57.799 56.400 -0.006 0.000 0.812 76 E CB -0.031 29.667 29.700 -0.004 0.000 0.743 76 E HN 0.554 nan 8.360 nan 0.000 0.453 77 R N 0.012 120.505 120.500 -0.013 0.000 2.325 77 R HA 0.195 4.536 4.340 0.001 0.000 0.323 77 R C -0.188 176.100 176.300 -0.020 0.000 1.177 77 R CA 0.357 56.446 56.100 -0.019 0.000 1.018 77 R CB 0.043 30.327 30.300 -0.026 0.000 1.070 77 R HN 0.177 nan 8.270 nan 0.000 0.495 78 G N 2.927 111.717 108.800 -0.016 0.000 3.458 78 G HA2 0.313 4.274 3.960 0.001 0.000 0.256 78 G HA3 0.313 4.274 3.960 0.001 0.000 0.256 78 G C -0.287 174.602 174.900 -0.018 0.000 0.938 78 G CA -0.261 44.830 45.100 -0.015 0.000 1.890 78 G HN 0.606 nan 8.290 nan 0.000 0.639 79 A N 2.244 125.047 122.820 -0.027 0.000 2.288 79 A HA 0.771 5.092 4.320 0.001 0.000 0.320 79 A C -1.084 176.478 177.584 -0.038 0.000 1.217 79 A CA -1.542 50.474 52.037 -0.034 0.000 0.840 79 A CB 2.034 21.004 19.000 -0.049 0.000 1.179 79 A HN 0.240 nan 8.150 nan 0.000 0.504 80 P HA 0.126 nan 4.420 nan 0.000 0.221 80 P C 0.936 178.210 177.300 -0.043 0.000 1.155 80 P CA 1.353 64.440 63.100 -0.023 0.000 0.812 80 P CB -0.016 31.682 31.700 -0.004 0.000 0.801 81 G N 0.081 108.850 108.800 -0.051 0.000 2.888 81 G HA2 -0.059 3.902 3.960 0.001 0.000 0.441 81 G HA3 -0.059 3.902 3.960 0.001 0.000 0.441 81 G C -0.375 174.508 174.900 -0.027 0.000 1.461 81 G CA -0.235 44.826 45.100 -0.064 0.000 0.897 81 G HN 0.446 nan 8.290 nan 0.000 0.547 82 V N -2.178 117.736 119.914 -0.000 0.000 2.459 82 V HA 0.816 4.937 4.120 0.001 0.000 0.295 82 V C 0.730 176.832 176.094 0.014 0.000 1.029 82 V CA -0.133 62.182 62.300 0.025 0.000 0.874 82 V CB 1.432 33.282 31.823 0.045 0.000 0.985 82 V HN 1.519 nan 8.190 nan 0.000 0.438 83 S N 3.120 118.855 115.700 0.058 0.000 2.593 83 S HA 0.166 4.636 4.470 0.001 0.000 0.300 83 S C 0.894 175.531 174.600 0.063 0.000 1.267 83 S CA 0.087 58.364 58.200 0.129 0.000 1.065 83 S CB 1.135 64.520 63.200 0.309 0.000 0.807 83 S HN 0.779 nan 8.310 nan 0.000 0.499 84 V N 2.174 122.109 119.914 0.035 0.000 2.854 84 V HA 0.239 4.360 4.120 0.001 0.000 0.236 84 V C 0.349 176.476 176.094 0.054 0.000 1.157 84 V CA 0.723 63.034 62.300 0.019 0.000 1.187 84 V CB 0.160 31.973 31.823 -0.018 0.000 0.949 84 V HN 0.698 nan 8.190 nan 0.000 0.488 85 D N -0.081 120.374 120.400 0.093 0.000 2.934 85 D HA 0.549 5.190 4.640 0.001 0.000 0.230 85 D C -1.213 175.196 176.300 0.182 0.000 1.204 85 D CA -0.131 53.935 54.000 0.109 0.000 0.873 85 D CB 2.824 43.679 40.800 0.091 0.000 1.645 85 D HN 0.098 nan 8.370 nan 0.000 0.502 86 M N 2.295 121.972 119.600 0.129 0.000 2.386 86 M HA 0.337 4.818 4.480 0.001 0.000 0.293 86 M C -1.992 174.332 176.300 0.042 0.000 1.120 86 M CA -0.516 54.840 55.300 0.092 0.000 0.909 86 M CB 2.270 34.843 32.600 -0.044 0.000 1.661 86 M HN 0.367 nan 8.290 nan 0.000 0.452 87 N N 3.428 122.145 118.700 0.028 0.000 2.262 87 N HA 0.830 5.570 4.740 0.001 0.000 0.295 87 N C -1.874 173.607 175.510 -0.049 0.000 1.161 87 N CA -0.712 52.339 53.050 0.003 0.000 0.767 87 N CB 1.853 40.350 38.487 0.016 0.000 1.499 87 N HN 0.483 nan 8.380 nan 0.000 0.476 88 I N -0.194 120.318 120.570 -0.097 0.000 2.656 88 I HA 0.430 4.601 4.170 0.001 0.000 0.292 88 I C -0.804 175.130 176.117 -0.305 0.000 1.144 88 I CA -0.413 60.730 61.300 -0.261 0.000 1.038 88 I CB 2.537 40.269 38.000 -0.446 0.000 1.244 88 I HN 0.552 nan 8.210 nan 0.000 0.420 89 T N 4.246 118.606 114.554 -0.324 0.000 2.792 89 T HA 0.539 4.890 4.350 0.001 0.000 0.280 89 T C -1.071 173.454 174.700 -0.291 0.000 0.990 89 T CA -0.456 61.523 62.100 -0.201 0.000 0.960 89 T CB 0.483 69.306 68.868 -0.075 0.000 0.939 89 T HN 0.181 nan 8.240 nan 0.000 0.439 90 Y N 2.883 123.187 120.300 0.006 0.000 2.353 90 Y HA 0.381 4.932 4.550 0.001 0.000 0.340 90 Y C 1.240 177.142 175.900 0.002 0.000 0.972 90 Y CA -0.761 57.341 58.100 0.003 0.000 1.157 90 Y CB 0.908 39.367 38.460 -0.002 0.000 1.157 90 Y HN 0.601 nan 8.280 nan 0.000 0.495 91 M N 0.677 120.346 119.600 0.114 0.000 2.730 91 M HA 0.149 4.629 4.480 0.001 0.000 0.258 91 M C -0.082 176.255 176.300 0.062 0.000 1.279 91 M CA 0.305 55.647 55.300 0.069 0.000 1.183 91 M CB 0.613 33.234 32.600 0.035 0.000 1.291 91 M HN 0.545 nan 8.290 nan 0.000 0.518 92 S N -0.244 115.496 115.700 0.067 0.000 2.564 92 S HA 0.677 5.148 4.470 0.001 0.000 0.274 92 S C -2.971 171.665 174.600 0.060 0.000 1.124 92 S CA -1.452 56.779 58.200 0.051 0.000 0.869 92 S CB 1.346 64.567 63.200 0.035 0.000 1.105 92 S HN -0.162 nan 8.310 nan 0.000 0.472 93 P HA 0.484 nan 4.420 nan 0.000 0.279 93 P C -1.105 176.217 177.300 0.036 0.000 1.239 93 P CA -0.347 62.774 63.100 0.035 0.000 0.789 93 P CB 0.508 32.217 31.700 0.014 0.000 0.933 94 A N 3.413 126.258 122.820 0.042 0.000 2.294 94 A HA 0.258 4.578 4.320 0.001 0.000 0.316 94 A C 0.257 177.861 177.584 0.034 0.000 1.359 94 A CA -0.531 51.527 52.037 0.036 0.000 0.956 94 A CB -0.285 18.737 19.000 0.038 0.000 1.155 94 A HN 0.400 nan 8.150 nan 0.000 0.544 95 K N 1.159 121.576 120.400 0.028 0.000 2.319 95 K HA 0.187 4.508 4.320 0.001 0.000 0.265 95 K C 0.112 176.733 176.600 0.035 0.000 1.000 95 K CA -0.477 55.826 56.287 0.027 0.000 0.943 95 K CB 0.586 33.098 32.500 0.020 0.000 0.950 95 K HN 0.643 nan 8.250 nan 0.000 0.485 96 L N 1.157 122.402 121.223 0.036 0.000 2.525 96 L HA 0.100 4.441 4.340 0.001 0.000 0.278 96 L C 0.986 177.878 176.870 0.036 0.000 1.218 96 L CA 1.746 56.612 54.840 0.044 0.000 0.878 96 L CB 0.018 42.099 42.059 0.035 0.000 1.127 96 L HN 0.919 nan 8.230 nan 0.000 0.492 97 G N 2.316 111.142 108.800 0.044 0.000 2.176 97 G HA2 -0.220 3.741 3.960 0.001 0.000 0.253 97 G HA3 -0.220 3.741 3.960 0.001 0.000 0.253 97 G C 0.219 175.137 174.900 0.030 0.000 0.979 97 G CA 0.278 45.398 45.100 0.034 0.000 0.641 97 G HN 0.708 nan 8.290 nan 0.000 0.530 98 E N 1.103 121.322 120.200 0.032 0.000 2.301 98 E HA 0.366 4.717 4.350 0.001 0.000 0.275 98 E C -0.827 175.786 176.600 0.021 0.000 1.030 98 E CA -0.564 55.850 56.400 0.024 0.000 0.852 98 E CB 0.836 30.550 29.700 0.022 0.000 1.060 98 E HN 0.243 nan 8.360 nan 0.000 0.401 99 D N 2.875 123.284 120.400 0.014 0.000 2.249 99 D HA 0.298 4.938 4.640 0.001 0.000 0.246 99 D C 0.007 176.308 176.300 0.002 0.000 1.114 99 D CA -0.142 53.863 54.000 0.007 0.000 0.854 99 D CB 0.937 41.742 40.800 0.007 0.000 1.132 99 D HN 0.343 nan 8.370 nan 0.000 0.461 100 I N -1.629 118.936 120.570 -0.007 0.000 2.892 100 I HA 0.658 4.829 4.170 0.001 0.000 0.306 100 I C -0.964 175.144 176.117 -0.015 0.000 1.078 100 I CA -1.046 60.248 61.300 -0.009 0.000 1.032 100 I CB 2.157 40.151 38.000 -0.011 0.000 1.229 100 I HN -0.073 nan 8.210 nan 0.000 0.435 101 V N 4.585 124.492 119.914 -0.011 0.000 2.540 101 V HA 0.495 4.616 4.120 0.001 0.000 0.302 101 V C -0.408 175.676 176.094 -0.016 0.000 1.035 101 V CA -0.366 61.926 62.300 -0.014 0.000 0.873 101 V CB 1.534 33.353 31.823 -0.007 0.000 0.992 101 V HN 0.531 nan 8.190 nan 0.000 0.428 102 I N 3.408 123.963 120.570 -0.025 0.000 2.355 102 I HA 0.483 4.654 4.170 0.001 0.000 0.288 102 I C 0.185 176.279 176.117 -0.038 0.000 0.999 102 I CA 0.070 61.355 61.300 -0.026 0.000 1.163 102 I CB 1.795 39.778 38.000 -0.028 0.000 1.316 102 I HN 0.523 nan 8.210 nan 0.000 0.454 103 T N 5.573 120.102 114.554 -0.040 0.000 2.842 103 T HA 0.719 5.070 4.350 0.001 0.000 0.308 103 T C -0.023 174.604 174.700 -0.121 0.000 1.041 103 T CA -0.605 61.436 62.100 -0.098 0.000 0.964 103 T CB 1.119 69.943 68.868 -0.072 0.000 0.972 103 T HN 0.629 nan 8.240 nan 0.000 0.460 104 A N 3.529 126.254 122.820 -0.158 0.000 2.301 104 A HA 0.708 5.028 4.320 0.001 0.000 0.312 104 A C -0.681 176.762 177.584 -0.235 0.000 1.182 104 A CA -0.572 51.405 52.037 -0.100 0.000 0.826 104 A CB 0.274 19.253 19.000 -0.036 0.000 1.134 104 A HN 0.931 nan 8.150 nan 0.000 0.501 105 H N 0.128 119.216 119.070 0.029 0.000 2.538 105 H HA 0.461 5.018 4.556 0.001 0.000 0.353 105 H C -0.664 174.688 175.328 0.040 0.000 1.109 105 H CA -0.582 55.483 56.048 0.029 0.000 1.192 105 H CB 1.879 31.655 29.762 0.024 0.000 1.555 105 H HN 0.396 nan 8.280 nan 0.000 0.518 106 V N 5.165 125.174 119.914 0.157 0.000 2.455 106 V HA -0.004 4.116 4.120 0.001 0.000 0.273 106 V C 1.071 177.239 176.094 0.124 0.000 1.045 106 V CA 0.164 62.533 62.300 0.117 0.000 0.976 106 V CB 0.463 32.330 31.823 0.074 0.000 0.993 106 V HN 0.770 nan 8.190 nan 0.000 0.475 107 L N 3.560 124.863 121.223 0.134 0.000 2.202 107 L HA 0.273 4.613 4.340 0.001 0.000 0.205 107 L C 0.988 177.914 176.870 0.093 0.000 1.083 107 L CA 0.820 55.720 54.840 0.099 0.000 0.790 107 L CB 0.067 42.186 42.059 0.099 0.000 0.942 107 L HN 0.600 nan 8.230 nan 0.000 0.452 108 K N 0.061 120.565 120.400 0.173 0.000 2.583 108 K HA 0.239 4.560 4.320 0.001 0.000 0.260 108 K C -1.489 175.236 176.600 0.209 0.000 0.931 108 K CA -0.451 55.945 56.287 0.182 0.000 0.849 108 K CB 1.622 34.238 32.500 0.194 0.000 1.347 108 K HN -0.124 nan 8.250 nan 0.000 0.425 109 Q N 2.226 122.095 119.800 0.115 0.000 2.425 109 Q HA 0.341 4.682 4.340 0.001 0.000 0.254 109 Q C -0.086 175.948 176.000 0.057 0.000 1.032 109 Q CA -0.675 55.165 55.803 0.061 0.000 0.798 109 Q CB 1.901 30.651 28.738 0.021 0.000 1.210 109 Q HN 0.808 nan 8.270 nan 0.000 0.491 110 G N 1.223 110.062 108.800 0.066 0.000 2.543 110 G HA2 0.114 4.074 3.960 0.001 0.000 0.267 110 G HA3 0.114 4.074 3.960 0.001 0.000 0.267 110 G C 0.422 175.320 174.900 -0.003 0.000 1.406 110 G CA -0.231 44.901 45.100 0.053 0.000 1.048 110 G HN 0.495 nan 8.290 nan 0.000 0.548 111 K N -1.472 118.926 120.400 -0.003 0.000 2.001 111 K HA -0.068 4.253 4.320 0.001 0.000 0.208 111 K C 2.509 179.063 176.600 -0.077 0.000 1.048 111 K CA 1.993 58.263 56.287 -0.029 0.000 0.932 111 K CB -0.139 32.353 32.500 -0.012 0.000 0.715 111 K HN 0.554 nan 8.250 nan 0.000 0.437 112 T N -2.477 112.020 114.554 -0.095 0.000 2.959 112 T HA 0.291 4.642 4.350 0.001 0.000 0.254 112 T C 0.530 175.072 174.700 -0.263 0.000 1.003 112 T CA -0.401 61.570 62.100 -0.215 0.000 0.950 112 T CB 0.281 69.041 68.868 -0.178 0.000 1.090 112 T HN -0.092 nan 8.240 nan 0.000 0.503 113 L N 1.835 122.956 121.223 -0.171 0.000 2.341 113 L HA 0.839 5.180 4.340 0.001 0.000 0.278 113 L C -0.420 176.202 176.870 -0.413 0.000 1.005 113 L CA -1.272 53.383 54.840 -0.308 0.000 0.818 113 L CB 1.919 43.811 42.059 -0.278 0.000 1.259 113 L HN 0.209 nan 8.230 nan 0.000 0.418 114 A N 3.066 125.562 122.820 -0.540 0.000 2.350 114 A HA 0.890 5.211 4.320 0.001 0.000 0.324 114 A C -1.317 175.900 177.584 -0.611 0.000 1.118 114 A CA -0.337 51.454 52.037 -0.410 0.000 0.783 114 A CB 0.912 19.786 19.000 -0.211 0.000 1.236 114 A HN 0.503 nan 8.150 nan 0.000 0.457 115 F N 0.835 120.768 119.950 -0.029 0.000 2.507 115 F HA 0.657 5.185 4.527 0.002 0.000 0.325 115 F C 0.676 176.479 175.800 0.005 0.000 1.116 115 F CA -0.143 57.848 58.000 -0.014 0.000 0.930 115 F CB 2.886 41.886 39.000 -0.001 0.000 1.146 115 F HN 0.655 nan 8.300 nan 0.000 0.447 116 T N -1.322 113.341 114.554 0.182 0.000 2.903 116 T HA 0.705 5.056 4.350 0.001 0.000 0.299 116 T C -0.890 173.906 174.700 0.161 0.000 1.093 116 T CA -0.923 61.266 62.100 0.149 0.000 1.002 116 T CB 1.850 70.783 68.868 0.110 0.000 1.127 116 T HN 0.555 nan 8.240 nan 0.000 0.488 117 S N 0.342 116.133 115.700 0.151 0.000 2.566 117 S HA 0.809 5.280 4.470 0.001 0.000 0.298 117 S C -1.367 173.311 174.600 0.129 0.000 1.083 117 S CA -0.592 57.687 58.200 0.132 0.000 0.978 117 S CB 1.216 64.490 63.200 0.123 0.000 1.073 117 S HN 0.879 nan 8.310 nan 0.000 0.491 118 V N 3.647 123.615 119.914 0.090 0.000 2.655 118 V HA 0.473 4.593 4.120 0.001 0.000 0.301 118 V C -1.407 174.710 176.094 0.038 0.000 1.082 118 V CA -0.865 61.470 62.300 0.058 0.000 0.899 118 V CB 2.040 33.881 31.823 0.029 0.000 1.014 118 V HN 0.895 nan 8.190 nan 0.000 0.429 119 D N 4.368 124.796 120.400 0.047 0.000 2.308 119 D HA 0.569 5.209 4.640 0.001 0.000 0.242 119 D C -0.927 175.380 176.300 0.012 0.000 1.059 119 D CA -0.355 53.663 54.000 0.030 0.000 0.830 119 D CB 2.884 43.719 40.800 0.058 0.000 1.161 119 D HN 0.229 nan 8.370 nan 0.000 0.494 120 L N 2.188 123.411 121.223 -0.001 0.000 2.289 120 L HA 0.355 4.696 4.340 0.001 0.000 0.285 120 L C 0.794 177.668 176.870 0.008 0.000 1.049 120 L CA -0.112 54.729 54.840 0.000 0.000 0.804 120 L CB 1.560 43.620 42.059 0.000 0.000 1.195 120 L HN 0.360 nan 8.230 nan 0.000 0.428 121 T N -1.088 113.471 114.554 0.008 0.000 2.906 121 T HA 0.368 4.718 4.350 0.001 0.000 0.295 121 T C -0.382 174.324 174.700 0.010 0.000 1.075 121 T CA -0.958 61.149 62.100 0.012 0.000 1.005 121 T CB 1.540 70.417 68.868 0.014 0.000 1.136 121 T HN 0.453 nan 8.240 nan 0.000 0.498 122 N N 1.241 119.949 118.700 0.012 0.000 2.475 122 N HA 0.037 4.777 4.740 0.001 0.000 0.267 122 N C 0.988 176.503 175.510 0.009 0.000 1.169 122 N CA -0.230 52.827 53.050 0.011 0.000 0.947 122 N CB 1.120 39.615 38.487 0.013 0.000 1.061 122 N HN 0.703 nan 8.380 nan 0.000 0.466 123 K N 3.496 123.900 120.400 0.006 0.000 2.026 123 K HA -0.162 4.159 4.320 0.001 0.000 0.208 123 K C 1.647 178.251 176.600 0.007 0.000 1.048 123 K CA 1.473 57.763 56.287 0.005 0.000 0.929 123 K CB -0.172 32.330 32.500 0.003 0.000 0.713 123 K HN 0.679 nan 8.250 nan 0.000 0.439 124 A N 0.522 123.347 122.820 0.007 0.000 1.877 124 A HA -0.158 4.162 4.320 0.001 0.000 0.216 124 A C 2.109 179.698 177.584 0.008 0.000 1.186 124 A CA 2.547 54.589 52.037 0.007 0.000 0.620 124 A CB -0.844 18.161 19.000 0.008 0.000 0.822 124 A HN 0.612 nan 8.150 nan 0.000 0.443 125 T N -5.111 109.448 114.554 0.009 0.000 3.015 125 T HA 0.419 4.769 4.350 0.001 0.000 0.250 125 T C 1.461 176.167 174.700 0.010 0.000 1.057 125 T CA 1.100 63.206 62.100 0.009 0.000 1.066 125 T CB 0.184 69.058 68.868 0.009 0.000 0.959 125 T HN 1.746 nan 8.240 nan 0.000 0.488 126 G N 2.035 110.842 108.800 0.010 0.000 2.136 126 G HA2 -0.219 3.742 3.960 0.001 0.000 0.242 126 G HA3 -0.219 3.742 3.960 0.001 0.000 0.242 126 G C -0.045 174.862 174.900 0.013 0.000 0.989 126 G CA -0.159 44.949 45.100 0.012 0.000 0.682 126 G HN 0.543 nan 8.290 nan 0.000 0.522 127 K N 0.458 120.865 120.400 0.013 0.000 2.298 127 K HA 0.313 4.634 4.320 0.001 0.000 0.280 127 K C 0.837 177.446 176.600 0.015 0.000 1.032 127 K CA -0.685 55.610 56.287 0.013 0.000 0.958 127 K CB 1.178 33.686 32.500 0.014 0.000 0.978 127 K HN 0.105 nan 8.250 nan 0.000 0.472 128 L N 4.926 126.158 121.223 0.015 0.000 2.477 128 L HA 0.003 4.343 4.340 0.001 0.000 0.272 128 L C 1.679 178.560 176.870 0.020 0.000 1.157 128 L CA 0.631 55.480 54.840 0.014 0.000 0.889 128 L CB 0.053 42.117 42.059 0.010 0.000 1.158 128 L HN 0.623 nan 8.230 nan 0.000 0.473 129 I N 3.069 123.652 120.570 0.022 0.000 2.339 129 I HA 0.013 4.184 4.170 0.001 0.000 0.245 129 I C 0.847 176.987 176.117 0.038 0.000 1.096 129 I CA 0.664 61.987 61.300 0.038 0.000 1.408 129 I CB 0.150 38.174 38.000 0.041 0.000 1.092 129 I HN 0.720 nan 8.210 nan 0.000 0.423 130 A N 0.116 122.934 122.820 -0.004 0.000 2.605 130 A HA 0.584 4.905 4.320 0.001 0.000 0.294 130 A C -1.219 176.313 177.584 -0.087 0.000 1.062 130 A CA -0.422 51.567 52.037 -0.081 0.000 0.682 130 A CB 1.442 20.356 19.000 -0.142 0.000 1.278 130 A HN 0.135 nan 8.150 nan 0.000 0.410 131 Q N 0.718 120.446 119.800 -0.120 0.000 2.323 131 Q HA 0.613 4.954 4.340 0.001 0.000 0.271 131 Q C -0.352 175.586 176.000 -0.102 0.000 1.048 131 Q CA -0.480 55.278 55.803 -0.075 0.000 0.792 131 Q CB 2.149 30.864 28.738 -0.039 0.000 1.280 131 Q HN 1.303 nan 8.270 nan 0.000 0.441 132 G N 2.663 111.426 108.800 -0.062 0.000 2.481 132 G HA2 0.621 4.581 3.960 0.001 0.000 0.315 132 G HA3 0.621 4.581 3.960 0.001 0.000 0.315 132 G C -1.426 173.485 174.900 0.018 0.000 1.231 132 G CA -0.568 44.503 45.100 -0.049 0.000 0.968 132 G HN 0.567 nan 8.290 nan 0.000 0.482 133 R N -0.448 120.079 120.500 0.045 0.000 2.778 133 R HA 0.546 4.887 4.340 0.001 0.000 0.277 133 R C -1.347 175.059 176.300 0.176 0.000 0.977 133 R CA -0.811 55.354 56.100 0.109 0.000 0.950 133 R CB 1.791 32.151 30.300 0.101 0.000 1.165 133 R HN 0.729 nan 8.270 nan 0.000 0.474 134 H N 1.148 120.260 119.070 0.070 0.000 3.018 134 H HA 0.253 4.809 4.556 0.001 0.000 0.334 134 H C -1.402 173.951 175.328 0.042 0.000 0.983 134 H CA -0.596 55.480 56.048 0.048 0.000 1.363 134 H CB 1.844 31.623 29.762 0.029 0.000 1.668 134 H HN 0.474 nan 8.280 nan 0.000 0.513 135 T N 6.172 120.730 114.554 0.006 0.000 2.744 135 T HA 0.260 4.610 4.350 0.001 0.000 0.291 135 T C -0.266 174.221 174.700 -0.355 0.000 0.957 135 T CA -0.651 61.324 62.100 -0.209 0.000 1.002 135 T CB 0.743 69.563 68.868 -0.079 0.000 0.919 135 T HN 0.439 nan 8.240 nan 0.000 0.468 136 K N 2.084 122.215 120.400 -0.449 0.000 2.203 136 K HA 0.401 4.722 4.320 0.001 0.000 0.251 136 K C -0.725 175.749 176.600 -0.211 0.000 0.944 136 K CA -0.992 55.100 56.287 -0.325 0.000 0.829 136 K CB 1.704 33.994 32.500 -0.349 0.000 1.125 136 K HN 0.590 nan 8.250 nan 0.000 0.430 137 H N 2.113 121.067 119.070 -0.193 0.000 2.519 137 H HA 0.311 4.868 4.556 0.001 0.000 0.316 137 H C -1.156 174.106 175.328 -0.110 0.000 1.065 137 H CA -0.499 55.462 56.048 -0.146 0.000 1.264 137 H CB 0.450 30.153 29.762 -0.098 0.000 1.413 137 H HN 0.340 nan 8.280 nan 0.000 0.465 138 L N 5.837 126.755 121.223 -0.507 0.000 2.257 138 L HA 0.444 4.785 4.340 0.001 0.000 0.290 138 L C 1.104 177.738 176.870 -0.393 0.000 1.044 138 L CA -0.206 54.433 54.840 -0.335 0.000 0.810 138 L CB 1.069 42.987 42.059 -0.235 0.000 1.193 138 L HN 1.042 nan 8.230 nan 0.000 0.425 139 G N 0.000 108.682 108.800 -0.197 0.000 5.446 139 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 139 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 139 G CA 0.000 45.038 45.100 -0.104 0.000 0.502 139 G HN 0.000 nan 8.290 nan 0.000 0.925