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 2f0x_1_B DATA FIRST_RESID 3 DATA SEQUENCE SXTQSLREVI KAXTKARNFE RVLGKITLVS AAPGKVICEX KVEEEHTNAI DATA SEQUENCE GTLHGGLTAT LVDNISTXAL LCTERGAPGV SVDXNITYXS PAKLGEDIVI DATA SEQUENCE TAHVLKQGKT LAFTSVDLTN KATGKLIAQG RHTKHL 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.599 174.600 -0.001 0.000 1.055 3 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 3 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 6 Q N 2.375 122.173 119.800 -0.003 0.000 2.124 6 Q HA 0.031 4.371 4.340 0.000 0.000 0.202 6 Q C 2.115 178.114 176.000 -0.002 0.000 0.977 6 Q CA 2.320 58.122 55.803 -0.003 0.000 0.850 6 Q CB -0.551 28.186 28.738 -0.002 0.000 0.901 6 Q HN 0.529 nan 8.270 nan 0.000 0.429 7 S N 0.142 115.841 115.700 -0.002 0.000 2.348 7 S HA -0.147 4.323 4.470 0.000 0.000 0.221 7 S C 1.673 176.272 174.600 -0.002 0.000 1.033 7 S CA 1.193 59.392 58.200 -0.002 0.000 1.010 7 S CB -0.534 62.665 63.200 -0.002 0.000 0.891 7 S HN 0.378 nan 8.310 nan 0.000 0.442 8 L N 2.107 123.329 121.223 -0.003 0.000 2.046 8 L HA 0.019 4.359 4.340 0.000 0.000 0.208 8 L C 2.406 179.273 176.870 -0.004 0.000 1.077 8 L CA 1.648 56.486 54.840 -0.004 0.000 0.747 8 L CB -0.619 41.436 42.059 -0.005 0.000 0.896 8 L HN 0.175 nan 8.230 nan 0.000 0.432 9 R N -0.498 119.999 120.500 -0.005 0.000 2.127 9 R HA -0.199 4.141 4.340 0.000 0.000 0.238 9 R C 2.136 178.434 176.300 -0.004 0.000 1.134 9 R CA 1.710 57.807 56.100 -0.005 0.000 0.975 9 R CB -0.143 30.154 30.300 -0.004 0.000 0.865 9 R HN 0.584 nan 8.270 nan 0.000 0.447 10 E N -0.090 120.108 120.200 -0.003 0.000 2.072 10 E HA -0.074 4.276 4.350 0.000 0.000 0.190 10 E C 1.961 178.560 176.600 -0.002 0.000 0.982 10 E CA 1.281 57.679 56.400 -0.002 0.000 0.803 10 E CB -0.725 28.974 29.700 -0.002 0.000 0.755 10 E HN 0.244 nan 8.360 nan 0.000 0.453 11 V N 0.980 120.893 119.914 -0.002 0.000 2.332 11 V HA -0.238 3.882 4.120 0.000 0.000 0.248 11 V C 2.646 178.739 176.094 -0.002 0.000 1.055 11 V CA 1.933 64.233 62.300 -0.001 0.000 1.038 11 V CB -0.438 31.385 31.823 0.000 0.000 0.651 11 V HN 0.598 nan 8.190 nan 0.000 0.450 12 I N 0.258 120.826 120.570 -0.004 0.000 2.546 12 I HA -0.162 4.008 4.170 0.000 0.000 0.255 12 I C 2.829 178.942 176.117 -0.006 0.000 1.163 12 I CA 1.470 62.766 61.300 -0.007 0.000 1.457 12 I CB -0.670 37.324 38.000 -0.009 0.000 1.092 12 I HN 0.366 nan 8.210 nan 0.000 0.434 13 K N 1.523 121.920 120.400 -0.005 0.000 2.057 13 K HA 0.158 4.478 4.320 0.000 0.000 0.206 13 K C 1.478 178.075 176.600 -0.004 0.000 1.050 13 K CA 1.075 57.359 56.287 -0.004 0.000 0.935 13 K CB -1.066 31.432 32.500 -0.003 0.000 0.715 13 K HN 0.410 nan 8.250 nan 0.000 0.439 17 K N 1.560 121.954 120.400 -0.010 0.000 2.366 17 K HA 0.771 5.091 4.320 0.000 0.000 0.198 17 K C 1.112 177.708 176.600 -0.007 0.000 1.044 17 K CA 0.991 57.273 56.287 -0.008 0.000 0.973 17 K CB -0.776 31.721 32.500 -0.005 0.000 0.767 17 K HN 0.808 nan 8.250 nan 0.000 0.475 18 A N 0.757 123.573 122.820 -0.006 0.000 2.547 18 A HA 0.319 4.639 4.320 0.000 0.000 0.233 18 A C 1.142 178.724 177.584 -0.003 0.000 1.067 18 A CA 0.249 52.285 52.037 -0.002 0.000 0.763 18 A CB 0.126 19.127 19.000 0.001 0.000 1.007 18 A HN 0.545 nan 8.150 nan 0.000 0.506 19 R N 0.237 120.741 120.500 0.007 0.000 2.254 19 R HA 0.005 4.345 4.340 0.000 0.000 0.193 19 R C 0.476 176.793 176.300 0.029 0.000 0.929 19 R CA 0.466 56.573 56.100 0.011 0.000 1.038 19 R CB -0.077 30.231 30.300 0.014 0.000 1.009 19 R HN 0.958 nan 8.270 nan 0.000 0.512 20 N N -0.037 118.688 118.700 0.042 0.000 2.285 20 N HA -0.126 4.614 4.740 0.000 0.000 0.262 20 N C 0.570 176.148 175.510 0.113 0.000 1.299 20 N CA -0.167 52.933 53.050 0.083 0.000 0.930 20 N CB -0.060 38.477 38.487 0.082 0.000 1.157 20 N HN -0.159 nan 8.380 nan 0.000 0.532 21 F N -0.145 119.805 119.950 -0.000 0.000 2.373 21 F HA -0.058 4.469 4.527 0.000 0.000 0.300 21 F C 1.770 177.570 175.800 -0.000 0.000 1.080 21 F CA 1.163 59.162 58.000 -0.002 0.000 1.417 21 F CB -0.160 38.838 39.000 -0.003 0.000 1.070 21 F HN 0.484 nan 8.300 nan 0.000 0.546 22 E N 0.449 120.680 120.200 0.052 0.000 2.333 22 E HA -0.226 4.124 4.350 0.000 0.000 0.198 22 E C 2.181 178.731 176.600 -0.084 0.000 1.007 22 E CA 0.933 57.326 56.400 -0.012 0.000 0.845 22 E CB -0.352 29.364 29.700 0.026 0.000 0.766 22 E HN 0.630 nan 8.360 nan 0.000 0.507 23 R N 1.146 121.585 120.500 -0.101 0.000 2.152 23 R HA -0.087 4.253 4.340 0.000 0.000 0.232 23 R C 2.307 178.524 176.300 -0.139 0.000 1.117 23 R CA 1.484 57.527 56.100 -0.096 0.000 0.981 23 R CB -1.170 29.083 30.300 -0.079 0.000 0.870 23 R HN 0.168 nan 8.270 nan 0.000 0.451 24 V N -0.541 119.213 119.914 -0.267 0.000 2.867 24 V HA -0.043 4.077 4.120 0.000 0.000 0.260 24 V C 1.606 177.619 176.094 -0.135 0.000 1.099 24 V CA 1.306 63.445 62.300 -0.268 0.000 1.122 24 V CB -0.479 31.008 31.823 -0.560 0.000 0.708 24 V HN 0.298 nan 8.190 nan 0.000 0.490 25 L N 0.920 122.074 121.223 -0.115 0.000 2.685 25 L HA 0.407 4.747 4.340 0.000 0.000 0.233 25 L C 2.363 179.213 176.870 -0.034 0.000 1.173 25 L CA 0.421 55.217 54.840 -0.073 0.000 0.961 25 L CB -0.533 41.487 42.059 -0.065 0.000 1.217 25 L HN 0.411 nan 8.230 nan 0.000 0.478 26 G N 0.552 109.341 108.800 -0.018 0.000 2.450 26 G HA2 -0.221 3.739 3.960 0.000 0.000 0.220 26 G HA3 -0.221 3.739 3.960 0.000 0.000 0.220 26 G C 1.648 176.558 174.900 0.017 0.000 1.130 26 G CA 0.451 45.549 45.100 -0.003 0.000 0.760 26 G HN 0.183 nan 8.290 nan 0.000 0.557 27 K N 0.567 121.000 120.400 0.056 0.000 2.432 27 K HA 0.106 4.426 4.320 0.000 0.000 0.196 27 K C 1.499 178.117 176.600 0.029 0.000 1.038 27 K CA -0.183 56.147 56.287 0.071 0.000 0.986 27 K CB -0.372 32.245 32.500 0.194 0.000 0.782 27 K HN 0.663 nan 8.250 nan 0.000 0.485 28 I N -0.557 120.008 120.570 -0.007 0.000 2.836 28 I HA 0.069 4.239 4.170 0.000 0.000 0.285 28 I C 0.165 176.275 176.117 -0.012 0.000 1.174 28 I CA 0.016 61.301 61.300 -0.024 0.000 1.405 28 I CB 0.827 38.801 38.000 -0.043 0.000 1.385 28 I HN -0.207 nan 8.210 nan 0.000 0.594 29 T N 6.070 120.616 114.554 -0.013 0.000 2.876 29 T HA 0.470 4.820 4.350 0.000 0.000 0.289 29 T C -0.809 173.883 174.700 -0.013 0.000 1.014 29 T CA -0.771 61.323 62.100 -0.010 0.000 0.986 29 T CB 1.396 70.262 68.868 -0.004 0.000 1.021 29 T HN 0.628 nan 8.240 nan 0.000 0.458 30 L N 5.945 127.160 121.223 -0.012 0.000 2.331 30 L HA 0.485 4.825 4.340 0.000 0.000 0.278 30 L C 0.550 177.412 176.870 -0.013 0.000 1.106 30 L CA 0.425 55.257 54.840 -0.014 0.000 0.824 30 L CB 0.939 42.991 42.059 -0.012 0.000 1.142 30 L HN 0.651 nan 8.230 nan 0.000 0.443 31 V N 2.705 122.610 119.914 -0.016 0.000 2.908 31 V HA 0.309 4.429 4.120 0.000 0.000 0.240 31 V C 0.631 176.716 176.094 -0.014 0.000 1.117 31 V CA 0.937 63.229 62.300 -0.014 0.000 1.133 31 V CB 0.603 32.416 31.823 -0.016 0.000 0.857 31 V HN 0.837 nan 8.190 nan 0.000 0.478 32 S N -0.987 114.702 115.700 -0.019 0.000 2.550 32 S HA 0.797 5.267 4.470 0.000 0.000 0.270 32 S C -1.595 172.992 174.600 -0.022 0.000 1.145 32 S CA 0.136 58.325 58.200 -0.018 0.000 0.852 32 S CB 1.949 65.138 63.200 -0.019 0.000 1.119 32 S HN 0.655 nan 8.310 nan 0.000 0.465 33 A N 1.637 124.448 122.820 -0.016 0.000 2.466 33 A HA 0.898 5.218 4.320 0.000 0.000 0.284 33 A C -0.450 177.129 177.584 -0.009 0.000 1.049 33 A CA 0.018 52.046 52.037 -0.015 0.000 0.760 33 A CB 0.824 19.817 19.000 -0.011 0.000 1.274 33 A HN 1.625 nan 8.150 nan 0.000 0.412 34 A N 2.728 125.543 122.820 -0.008 0.000 2.530 34 A HA 0.998 5.318 4.320 0.000 0.000 0.288 34 A C -3.115 174.473 177.584 0.006 0.000 1.172 34 A CA -1.909 50.129 52.037 0.001 0.000 0.733 34 A CB 0.840 19.843 19.000 0.005 0.000 1.320 34 A HN 0.479 nan 8.150 nan 0.000 0.419 35 P HA 0.254 nan 4.420 nan 0.000 0.258 35 P C 0.859 178.176 177.300 0.028 0.000 1.187 35 P CA 2.177 65.288 63.100 0.018 0.000 0.767 35 P CB 0.283 31.994 31.700 0.019 0.000 0.770 36 G N 2.373 111.188 108.800 0.026 0.000 2.233 36 G HA2 -0.305 3.655 3.960 0.000 0.000 0.270 36 G HA3 -0.305 3.655 3.960 0.000 0.000 0.270 36 G C 0.092 175.017 174.900 0.042 0.000 1.011 36 G CA 0.414 45.538 45.100 0.040 0.000 0.762 36 G HN 0.685 nan 8.290 nan 0.000 0.511 37 K N -0.498 119.904 120.400 0.003 0.000 2.619 37 K HA 0.533 4.853 4.320 0.000 0.000 0.251 37 K C -1.041 175.514 176.600 -0.074 0.000 0.987 37 K CA -0.720 55.531 56.287 -0.061 0.000 0.844 37 K CB 1.855 34.328 32.500 -0.044 0.000 1.237 37 K HN 0.099 nan 8.250 nan 0.000 0.447 38 V N 5.840 125.696 119.914 -0.097 0.000 2.540 38 V HA 0.540 4.660 4.120 0.000 0.000 0.302 38 V C -0.384 175.656 176.094 -0.089 0.000 1.035 38 V CA -0.760 61.498 62.300 -0.070 0.000 0.873 38 V CB 1.778 33.575 31.823 -0.043 0.000 0.992 38 V HN 0.658 nan 8.190 nan 0.000 0.428 39 I N 3.992 124.522 120.570 -0.067 0.000 2.410 39 I HA 0.487 4.657 4.170 0.000 0.000 0.286 39 I C -0.342 175.751 176.117 -0.041 0.000 1.009 39 I CA -0.080 61.183 61.300 -0.061 0.000 1.111 39 I CB 1.495 39.462 38.000 -0.054 0.000 1.262 39 I HN 0.550 nan 8.210 nan 0.000 0.443 40 C N 4.318 123.594 119.300 -0.040 0.000 2.531 40 C HA 0.652 5.112 4.460 0.000 0.000 0.369 40 C C 0.290 175.262 174.990 -0.029 0.000 1.258 40 C CA -0.299 58.700 59.018 -0.032 0.000 1.876 40 C CB 2.197 29.917 27.740 -0.034 0.000 2.256 40 C HN 0.766 nan 8.230 nan 0.000 0.510 44 V N 4.589 124.583 119.914 0.134 0.000 2.485 44 V HA 0.113 4.233 4.120 0.000 0.000 0.287 44 V C 0.375 176.578 176.094 0.181 0.000 1.022 44 V CA 0.345 62.782 62.300 0.228 0.000 1.067 44 V CB 0.790 32.688 31.823 0.125 0.000 0.967 44 V HN 0.632 nan 8.190 nan 0.000 0.479 45 E N 3.030 123.334 120.200 0.173 0.000 2.334 45 E HA 0.309 4.659 4.350 0.000 0.000 0.256 45 E C 0.736 177.271 176.600 -0.108 0.000 0.958 45 E CA -0.864 55.489 56.400 -0.079 0.000 0.821 45 E CB 1.262 30.804 29.700 -0.263 0.000 1.269 45 E HN 0.555 nan 8.360 nan 0.000 0.413 46 E N 1.387 121.523 120.200 -0.107 0.000 2.085 46 E HA -0.226 4.124 4.350 0.000 0.000 0.194 46 E C 1.558 178.102 176.600 -0.093 0.000 0.994 46 E CA 2.103 58.463 56.400 -0.067 0.000 0.801 46 E CB -0.105 29.562 29.700 -0.056 0.000 0.743 46 E HN 0.614 nan 8.360 nan 0.000 0.453 47 E N -1.240 118.837 120.200 -0.205 0.000 2.396 47 E HA -0.227 4.123 4.350 0.000 0.000 0.200 47 E C 1.062 177.597 176.600 -0.109 0.000 1.023 47 E CA 1.503 57.784 56.400 -0.198 0.000 0.857 47 E CB -0.425 29.107 29.700 -0.280 0.000 0.775 47 E HN 0.579 nan 8.360 nan 0.000 0.525 48 H N 0.341 119.409 119.070 -0.005 0.000 2.652 48 H HA 0.121 4.677 4.556 0.000 0.000 0.274 48 H C 0.490 175.850 175.328 0.052 0.000 1.021 48 H CA 0.182 56.236 56.048 0.010 0.000 1.187 48 H CB 0.730 30.498 29.762 0.011 0.000 1.505 48 H HN 0.198 nan 8.280 nan 0.000 0.530 49 T N -0.130 114.510 114.554 0.144 0.000 2.902 49 T HA 0.220 4.570 4.350 0.000 0.000 0.280 49 T C 0.507 175.308 174.700 0.168 0.000 0.992 49 T CA -1.059 61.121 62.100 0.132 0.000 1.015 49 T CB 1.854 70.767 68.868 0.075 0.000 1.044 49 T HN 0.288 nan 8.240 nan 0.000 0.520 50 N N 0.174 118.959 118.700 0.142 0.000 2.604 50 N HA 0.541 5.281 4.740 0.000 0.000 0.297 50 N C 1.538 177.086 175.510 0.064 0.000 1.266 50 N CA -0.453 52.680 53.050 0.139 0.000 0.961 50 N CB -0.072 38.374 38.487 -0.068 0.000 1.166 50 N HN 0.718 nan 8.380 nan 0.000 0.601 51 A N -0.013 122.829 122.820 0.037 0.000 1.958 51 A HA -0.184 4.136 4.320 0.000 0.000 0.221 51 A C 1.795 179.382 177.584 0.006 0.000 1.178 51 A CA 2.088 54.136 52.037 0.019 0.000 0.642 51 A CB -1.342 17.660 19.000 0.004 0.000 0.816 51 A HN 0.760 nan 8.150 nan 0.000 0.453 52 I N -4.776 115.789 120.570 -0.008 0.000 3.812 52 I HA 0.483 4.653 4.170 0.000 0.000 0.320 52 I C 1.186 177.303 176.117 0.001 0.000 1.276 52 I CA 0.628 61.923 61.300 -0.008 0.000 1.164 52 I CB -0.234 37.754 38.000 -0.021 0.000 1.009 52 I HN 0.392 nan 8.210 nan 0.000 0.431 53 G N 1.863 110.671 108.800 0.012 0.000 2.157 53 G HA2 -0.257 3.703 3.960 0.000 0.000 0.239 53 G HA3 -0.257 3.703 3.960 0.000 0.000 0.239 53 G C 0.294 175.209 174.900 0.026 0.000 0.982 53 G CA 0.307 45.419 45.100 0.019 0.000 0.650 53 G HN 0.725 nan 8.290 nan 0.000 0.527 54 T N -2.042 112.526 114.554 0.024 0.000 2.938 54 T HA 0.728 5.078 4.350 0.000 0.000 0.285 54 T C 0.295 175.029 174.700 0.056 0.000 1.028 54 T CA -0.534 61.585 62.100 0.032 0.000 1.005 54 T CB 2.117 70.993 68.868 0.013 0.000 1.157 54 T HN 1.190 nan 8.240 nan 0.000 0.550 55 L N 2.317 123.582 121.223 0.070 0.000 2.628 55 L HA 0.151 4.491 4.340 0.000 0.000 0.274 55 L C 0.308 177.244 176.870 0.111 0.000 1.209 55 L CA 0.448 55.350 54.840 0.102 0.000 0.930 55 L CB -1.048 41.064 42.059 0.089 0.000 1.183 55 L HN 0.890 nan 8.230 nan 0.000 0.492 56 H N 3.726 122.826 119.070 0.051 0.000 2.929 56 H HA 0.223 4.779 4.556 -0.000 0.000 0.317 56 H C 1.366 176.725 175.328 0.052 0.000 1.031 56 H CA 0.707 56.775 56.048 0.034 0.000 1.466 56 H CB 1.126 30.917 29.762 0.049 0.000 1.482 56 H HN 0.873 nan 8.280 nan 0.000 0.561 57 G N 3.161 111.942 108.800 -0.032 0.000 2.485 57 G HA2 -0.313 3.647 3.960 0.000 0.000 0.221 57 G HA3 -0.313 3.647 3.960 0.000 0.000 0.221 57 G C 1.674 176.775 174.900 0.335 0.000 1.115 57 G CA 0.624 45.778 45.100 0.090 0.000 0.751 57 G HN 0.771 nan 8.290 nan 0.000 0.567 58 G N 0.504 109.649 108.800 0.575 0.000 2.408 58 G HA2 -0.058 3.902 3.960 0.000 0.000 0.217 58 G HA3 -0.058 3.902 3.960 0.000 0.000 0.217 58 G C 1.671 176.720 174.900 0.248 0.000 1.150 58 G CA 0.945 46.276 45.100 0.385 0.000 0.776 58 G HN 0.423 nan 8.290 nan 0.000 0.542 59 L N 0.731 122.089 121.223 0.226 0.000 2.131 59 L HA 0.133 4.473 4.340 0.000 0.000 0.206 59 L C 2.765 179.694 176.870 0.098 0.000 1.087 59 L CA 2.140 57.048 54.840 0.112 0.000 0.767 59 L CB -0.877 41.220 42.059 0.064 0.000 0.917 59 L HN 0.116 nan 8.230 nan 0.000 0.441 60 T N 0.059 114.704 114.554 0.152 0.000 2.684 60 T HA -0.176 4.174 4.350 0.000 0.000 0.267 60 T C 1.921 176.663 174.700 0.070 0.000 1.036 60 T CA 1.462 63.630 62.100 0.112 0.000 1.148 60 T CB -0.481 68.511 68.868 0.208 0.000 0.863 60 T HN 0.535 nan 8.240 nan 0.000 0.436 61 A N 1.094 123.987 122.820 0.121 0.000 1.908 61 A HA -0.144 4.176 4.320 0.000 0.000 0.218 61 A C 2.546 180.145 177.584 0.025 0.000 1.181 61 A CA 2.168 54.242 52.037 0.062 0.000 0.627 61 A CB -1.218 17.848 19.000 0.109 0.000 0.818 61 A HN 0.483 nan 8.150 nan 0.000 0.445 62 T N 0.385 114.985 114.554 0.078 0.000 2.821 62 T HA -0.055 4.295 4.350 0.000 0.000 0.267 62 T C 1.757 176.468 174.700 0.019 0.000 1.046 62 T CA 1.410 63.562 62.100 0.087 0.000 1.139 62 T CB -0.346 68.620 68.868 0.165 0.000 0.871 62 T HN 0.379 nan 8.240 nan 0.000 0.454 63 L N 0.613 121.833 121.223 -0.004 0.000 2.141 63 L HA -0.054 4.286 4.340 0.000 0.000 0.209 63 L C 2.599 179.442 176.870 -0.044 0.000 1.094 63 L CA 0.686 55.507 54.840 -0.031 0.000 0.763 63 L CB -0.600 41.434 42.059 -0.042 0.000 0.908 63 L HN 0.146 nan 8.230 nan 0.000 0.437 64 V N -0.269 119.608 119.914 -0.062 0.000 2.307 64 V HA -0.292 3.828 4.120 0.000 0.000 0.245 64 V C 2.273 178.274 176.094 -0.155 0.000 1.045 64 V CA 2.028 64.268 62.300 -0.099 0.000 1.024 64 V CB -0.449 31.299 31.823 -0.124 0.000 0.651 64 V HN 0.464 nan 8.190 nan 0.000 0.449 65 D N 0.521 120.796 120.400 -0.209 0.000 2.087 65 D HA -0.187 4.453 4.640 0.000 0.000 0.192 65 D C 2.003 178.283 176.300 -0.033 0.000 0.993 65 D CA 1.747 55.598 54.000 -0.249 0.000 0.828 65 D CB -0.281 40.435 40.800 -0.141 0.000 0.968 65 D HN 0.351 nan 8.370 nan 0.000 0.448 66 N N 0.040 118.738 118.700 -0.003 0.000 2.106 66 N HA -0.072 4.668 4.740 0.000 0.000 0.188 66 N C 2.171 177.691 175.510 0.017 0.000 1.029 66 N CA 0.643 53.707 53.050 0.023 0.000 0.848 66 N CB -0.229 38.270 38.487 0.020 0.000 1.007 66 N HN 0.359 nan 8.380 nan 0.000 0.423 67 I N 0.548 121.117 120.570 -0.002 0.000 2.614 67 I HA -0.158 4.012 4.170 0.000 0.000 0.258 67 I C 2.442 178.565 176.117 0.010 0.000 1.189 67 I CA 0.518 61.815 61.300 -0.005 0.000 1.462 67 I CB -0.171 37.815 38.000 -0.023 0.000 1.092 67 I HN 0.091 nan 8.210 nan 0.000 0.442 68 S N 0.102 115.822 115.700 0.033 0.000 2.357 68 S HA -0.076 4.394 4.470 0.000 0.000 0.221 68 S C 1.381 176.034 174.600 0.088 0.000 1.031 68 S CA 1.039 59.289 58.200 0.082 0.000 0.982 68 S CB -0.295 63.003 63.200 0.164 0.000 0.853 68 S HN 0.349 nan 8.310 nan 0.000 0.458 72 L N 0.901 122.135 121.223 0.020 0.000 2.056 72 L HA 0.078 4.418 4.340 0.000 0.000 0.207 72 L C 2.318 179.190 176.870 0.003 0.000 1.078 72 L CA 1.946 56.792 54.840 0.011 0.000 0.749 72 L CB -0.993 41.068 42.059 0.003 0.000 0.901 72 L HN 0.521 nan 8.230 nan 0.000 0.433 73 L N -1.558 119.668 121.223 0.004 0.000 2.083 73 L HA -0.249 4.091 4.340 0.000 0.000 0.209 73 L C 1.875 178.745 176.870 0.001 0.000 1.083 73 L CA 0.773 55.613 54.840 0.001 0.000 0.752 73 L CB -0.513 41.547 42.059 0.002 0.000 0.899 73 L HN 0.270 nan 8.230 nan 0.000 0.433 74 C N -0.332 118.969 119.300 0.003 0.000 2.379 74 C HA 0.098 4.558 4.460 0.000 0.000 0.346 74 C C 1.313 176.306 174.990 0.006 0.000 1.305 74 C CA -0.167 58.853 59.018 0.003 0.000 1.657 74 C CB -1.743 25.997 27.740 0.001 0.000 1.739 74 C HN 0.305 nan 8.230 nan 0.000 0.594 75 T N -0.443 114.115 114.554 0.006 0.000 2.952 75 T HA 0.188 4.538 4.350 0.000 0.000 0.286 75 T C 1.126 175.828 174.700 0.003 0.000 1.024 75 T CA -0.381 61.723 62.100 0.008 0.000 1.029 75 T CB 0.993 69.865 68.868 0.008 0.000 1.094 75 T HN 0.477 nan 8.240 nan 0.000 0.515 76 E N 1.057 121.259 120.200 0.005 0.000 2.049 76 E HA -0.223 4.127 4.350 0.000 0.000 0.198 76 E C 2.126 178.724 176.600 -0.003 0.000 1.007 76 E CA 1.242 57.643 56.400 0.002 0.000 0.809 76 E CB -0.091 29.611 29.700 0.003 0.000 0.749 76 E HN 0.489 nan 8.360 nan 0.000 0.450 77 R N 0.331 120.827 120.500 -0.006 0.000 2.148 77 R HA -0.090 4.250 4.340 0.000 0.000 0.227 77 R C 1.412 177.703 176.300 -0.015 0.000 1.103 77 R CA 1.090 57.182 56.100 -0.013 0.000 0.983 77 R CB -0.277 30.011 30.300 -0.019 0.000 0.874 77 R HN 0.328 nan 8.270 nan 0.000 0.451 78 G N -0.344 108.449 108.800 -0.012 0.000 2.200 78 G HA2 -0.361 3.599 3.960 0.000 0.000 0.267 78 G HA3 -0.361 3.599 3.960 0.000 0.000 0.267 78 G C 0.080 174.970 174.900 -0.017 0.000 0.993 78 G CA 0.483 45.576 45.100 -0.011 0.000 0.701 78 G HN 0.647 nan 8.290 nan 0.000 0.524 79 A N 0.560 123.365 122.820 -0.026 0.000 2.409 79 A HA 0.679 4.999 4.320 0.000 0.000 0.267 79 A C 0.145 177.708 177.584 -0.035 0.000 1.127 79 A CA -0.449 51.566 52.037 -0.037 0.000 0.795 79 A CB 0.829 19.796 19.000 -0.055 0.000 1.061 79 A HN 0.191 nan 8.150 nan 0.000 0.502 80 P HA 0.074 nan 4.420 nan 0.000 0.215 80 P C 0.911 178.191 177.300 -0.033 0.000 1.157 80 P CA 1.443 64.532 63.100 -0.018 0.000 0.856 80 P CB -0.143 31.554 31.700 -0.006 0.000 0.786 81 G N -0.685 108.086 108.800 -0.048 0.000 2.829 81 G HA2 -0.104 3.856 3.960 0.000 0.000 0.628 81 G HA3 -0.104 3.856 3.960 0.000 0.000 0.628 81 G C -0.857 174.021 174.900 -0.036 0.000 1.412 81 G CA -0.415 44.644 45.100 -0.068 0.000 0.864 81 G HN 0.246 nan 8.290 nan 0.000 0.544 82 V N 0.698 120.596 119.914 -0.027 0.000 2.555 82 V HA 0.621 4.741 4.120 0.000 0.000 0.302 82 V C 0.884 176.961 176.094 -0.027 0.000 1.038 82 V CA -0.234 62.069 62.300 0.004 0.000 0.887 82 V CB 1.756 33.602 31.823 0.039 0.000 0.991 82 V HN 1.107 nan 8.190 nan 0.000 0.434 83 S N 2.614 118.310 115.700 -0.008 0.000 2.558 83 S HA 0.220 4.690 4.470 0.000 0.000 0.288 83 S C 0.782 175.368 174.600 -0.024 0.000 1.318 83 S CA -0.307 57.877 58.200 -0.028 0.000 1.056 83 S CB 1.270 64.585 63.200 0.192 0.000 0.853 83 S HN 0.544 nan 8.310 nan 0.000 0.505 84 V N 1.766 121.642 119.914 -0.062 0.000 2.950 84 V HA 0.243 4.363 4.120 0.000 0.000 0.231 84 V C 0.365 176.466 176.094 0.011 0.000 1.205 84 V CA 0.598 62.874 62.300 -0.039 0.000 1.239 84 V CB 0.093 31.870 31.823 -0.075 0.000 1.050 84 V HN 0.686 nan 8.190 nan 0.000 0.498 88 I N 1.753 122.285 120.570 -0.063 0.000 2.534 88 I HA 0.238 4.408 4.170 0.000 0.000 0.288 88 I C -0.445 175.496 176.117 -0.294 0.000 1.077 88 I CA -0.415 60.751 61.300 -0.224 0.000 1.051 88 I CB 2.293 40.102 38.000 -0.319 0.000 1.234 88 I HN 0.327 nan 8.210 nan 0.000 0.425 89 T N 5.107 119.481 114.554 -0.300 0.000 2.758 89 T HA 0.535 4.885 4.350 0.000 0.000 0.285 89 T C -0.599 173.921 174.700 -0.300 0.000 0.981 89 T CA -0.272 61.716 62.100 -0.186 0.000 0.965 89 T CB 0.488 69.312 68.868 -0.074 0.000 0.927 89 T HN 0.177 nan 8.240 nan 0.000 0.448 93 P HA 0.557 nan 4.420 nan 0.000 0.272 93 P C -0.995 176.330 177.300 0.041 0.000 1.230 93 P CA -0.362 62.764 63.100 0.043 0.000 0.788 93 P CB 0.481 32.194 31.700 0.022 0.000 0.949 94 A N 0.620 123.467 122.820 0.045 0.000 2.285 94 A HA 0.610 4.930 4.320 0.000 0.000 0.310 94 A C 0.243 177.851 177.584 0.040 0.000 1.266 94 A CA -0.603 51.459 52.037 0.042 0.000 0.832 94 A CB -0.107 18.921 19.000 0.047 0.000 1.163 94 A HN 0.518 nan 8.150 nan 0.000 0.499 95 K N 2.232 122.652 120.400 0.033 0.000 2.168 95 K HA 0.604 4.924 4.320 0.000 0.000 0.258 95 K C 0.254 176.876 176.600 0.037 0.000 1.010 95 K CA -0.472 55.833 56.287 0.030 0.000 0.929 95 K CB 0.283 32.796 32.500 0.022 0.000 0.998 95 K HN 0.917 nan 8.250 nan 0.000 0.479 96 L N 1.209 122.454 121.223 0.035 0.000 2.543 96 L HA 0.242 4.582 4.340 0.000 0.000 0.285 96 L C 1.570 178.459 176.870 0.032 0.000 1.236 96 L CA 2.023 56.885 54.840 0.037 0.000 0.871 96 L CB 0.048 42.121 42.059 0.025 0.000 1.121 96 L HN 1.211 nan 8.230 nan 0.000 0.501 97 G N 2.725 111.547 108.800 0.036 0.000 2.179 97 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 97 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 97 G C 0.278 175.195 174.900 0.029 0.000 0.977 97 G CA 0.466 45.583 45.100 0.029 0.000 0.641 97 G HN 0.708 nan 8.290 nan 0.000 0.533 98 E N 1.028 121.249 120.200 0.034 0.000 2.331 98 E HA 0.363 4.713 4.350 0.000 0.000 0.272 98 E C -0.658 175.959 176.600 0.028 0.000 1.036 98 E CA -0.597 55.820 56.400 0.028 0.000 0.864 98 E CB 0.397 30.114 29.700 0.028 0.000 1.035 98 E HN 0.270 nan 8.360 nan 0.000 0.408 99 D N 4.674 125.086 120.400 0.020 0.000 2.249 99 D HA 0.238 4.878 4.640 0.000 0.000 0.246 99 D C 0.038 176.344 176.300 0.010 0.000 1.114 99 D CA -0.155 53.855 54.000 0.016 0.000 0.854 99 D CB 0.946 41.753 40.800 0.012 0.000 1.132 99 D HN 0.395 nan 8.370 nan 0.000 0.461 100 I N -1.317 119.255 120.570 0.004 0.000 2.693 100 I HA 0.609 4.779 4.170 0.000 0.000 0.303 100 I C -0.714 175.397 176.117 -0.011 0.000 1.025 100 I CA -0.980 60.319 61.300 -0.003 0.000 1.086 100 I CB 1.962 39.958 38.000 -0.008 0.000 1.268 100 I HN -0.098 nan 8.210 nan 0.000 0.440 101 V N 5.783 125.691 119.914 -0.011 0.000 2.459 101 V HA 0.494 4.614 4.120 0.000 0.000 0.295 101 V C -0.063 176.018 176.094 -0.022 0.000 1.029 101 V CA -0.432 61.858 62.300 -0.016 0.000 0.874 101 V CB 1.715 33.531 31.823 -0.011 0.000 0.985 101 V HN 0.549 nan 8.190 nan 0.000 0.438 102 I N 3.483 124.034 120.570 -0.031 0.000 2.411 102 I HA 0.420 4.590 4.170 0.000 0.000 0.284 102 I C -0.233 175.854 176.117 -0.051 0.000 1.012 102 I CA -0.151 61.127 61.300 -0.038 0.000 1.119 102 I CB 1.784 39.759 38.000 -0.041 0.000 1.261 102 I HN 0.498 nan 8.210 nan 0.000 0.448 103 T N 5.272 119.791 114.554 -0.059 0.000 2.770 103 T HA 0.647 4.997 4.350 0.000 0.000 0.283 103 T C -0.067 174.550 174.700 -0.138 0.000 0.988 103 T CA -0.519 61.514 62.100 -0.112 0.000 0.957 103 T CB 1.519 70.320 68.868 -0.111 0.000 0.930 103 T HN 0.641 nan 8.240 nan 0.000 0.443 104 A N 3.650 126.365 122.820 -0.174 0.000 2.304 104 A HA 0.687 5.007 4.320 0.000 0.000 0.323 104 A C -0.631 176.830 177.584 -0.205 0.000 1.195 104 A CA -0.704 51.262 52.037 -0.119 0.000 0.826 104 A CB 0.606 19.578 19.000 -0.046 0.000 1.184 104 A HN 0.865 nan 8.150 nan 0.000 0.496 105 H N 1.500 120.588 119.070 0.030 0.000 2.529 105 H HA 0.354 4.910 4.556 0.000 0.000 0.348 105 H C -0.943 174.413 175.328 0.048 0.000 1.079 105 H CA -0.471 55.596 56.048 0.032 0.000 1.198 105 H CB 1.947 31.726 29.762 0.028 0.000 1.521 105 H HN 0.361 nan 8.280 nan 0.000 0.514 106 V N 5.785 125.804 119.914 0.175 0.000 2.408 106 V HA 0.014 4.134 4.120 0.000 0.000 0.267 106 V C 1.576 177.751 176.094 0.135 0.000 1.047 106 V CA 0.066 62.444 62.300 0.129 0.000 0.937 106 V CB 0.481 32.356 31.823 0.087 0.000 0.999 106 V HN 0.664 nan 8.190 nan 0.000 0.472 107 L N 3.841 125.150 121.223 0.144 0.000 2.209 107 L HA 0.226 4.566 4.340 0.000 0.000 0.207 107 L C 0.912 177.844 176.870 0.104 0.000 1.094 107 L CA 0.805 55.706 54.840 0.103 0.000 0.790 107 L CB -0.100 42.014 42.059 0.092 0.000 0.932 107 L HN 0.705 nan 8.230 nan 0.000 0.447 108 K N 0.215 120.720 120.400 0.176 0.000 2.675 108 K HA 0.288 4.608 4.320 0.000 0.000 0.280 108 K C -1.913 174.826 176.600 0.232 0.000 0.993 108 K CA -0.741 55.656 56.287 0.183 0.000 0.863 108 K CB 1.300 33.903 32.500 0.173 0.000 1.438 108 K HN 0.032 nan 8.250 nan 0.000 0.389 109 Q N 1.808 121.695 119.800 0.144 0.000 2.295 109 Q HA 0.594 4.934 4.340 0.000 0.000 0.268 109 Q C -1.130 174.904 176.000 0.056 0.000 1.010 109 Q CA -1.018 54.827 55.803 0.070 0.000 0.856 109 Q CB 2.131 30.875 28.738 0.009 0.000 1.349 109 Q HN 0.722 nan 8.270 nan 0.000 0.412 110 G N 1.081 109.904 108.800 0.038 0.000 3.008 110 G HA2 0.518 4.478 3.960 0.000 0.000 0.181 110 G HA3 0.518 4.478 3.960 0.000 0.000 0.181 110 G C 0.535 175.430 174.900 -0.008 0.000 1.309 110 G CA -0.033 45.087 45.100 0.033 0.000 1.009 110 G HN 0.693 nan 8.290 nan 0.000 0.584 111 K N -1.261 119.135 120.400 -0.006 0.000 2.155 111 K HA 0.080 4.400 4.320 0.000 0.000 0.203 111 K C 2.244 178.805 176.600 -0.065 0.000 1.052 111 K CA 2.467 58.738 56.287 -0.028 0.000 0.948 111 K CB -0.884 31.609 32.500 -0.012 0.000 0.728 111 K HN 0.889 nan 8.250 nan 0.000 0.448 112 T N -3.917 110.601 114.554 -0.061 0.000 2.966 112 T HA 0.418 4.768 4.350 0.000 0.000 0.254 112 T C -0.049 174.583 174.700 -0.115 0.000 0.961 112 T CA -0.285 61.741 62.100 -0.124 0.000 0.915 112 T CB 0.323 69.185 68.868 -0.010 0.000 1.186 112 T HN 0.041 nan 8.240 nan 0.000 0.505 113 L N 2.140 123.304 121.223 -0.098 0.000 2.362 113 L HA 0.877 5.217 4.340 0.000 0.000 0.275 113 L C -0.339 176.279 176.870 -0.420 0.000 0.998 113 L CA -1.300 53.384 54.840 -0.261 0.000 0.820 113 L CB 1.504 43.413 42.059 -0.251 0.000 1.270 113 L HN 0.401 nan 8.230 nan 0.000 0.415 114 A N 3.338 125.817 122.820 -0.568 0.000 2.365 114 A HA 0.895 5.215 4.320 0.000 0.000 0.318 114 A C -1.406 175.780 177.584 -0.663 0.000 1.091 114 A CA -0.344 51.432 52.037 -0.436 0.000 0.763 114 A CB 0.787 19.659 19.000 -0.215 0.000 1.248 114 A HN 0.427 nan 8.150 nan 0.000 0.442 115 F N 0.822 120.769 119.950 -0.004 0.000 2.529 115 F HA 0.660 5.187 4.527 -0.000 0.000 0.320 115 F C 0.713 176.533 175.800 0.033 0.000 1.118 115 F CA -0.223 57.782 58.000 0.007 0.000 0.915 115 F CB 2.832 41.838 39.000 0.011 0.000 1.161 115 F HN 0.663 nan 8.300 nan 0.000 0.445 116 T N -1.281 113.406 114.554 0.222 0.000 2.906 116 T HA 0.737 5.087 4.350 0.000 0.000 0.295 116 T C -0.992 173.814 174.700 0.176 0.000 1.075 116 T CA -0.942 61.267 62.100 0.182 0.000 1.005 116 T CB 1.870 70.833 68.868 0.157 0.000 1.136 116 T HN 0.573 nan 8.240 nan 0.000 0.498 117 S N 0.614 116.407 115.700 0.156 0.000 2.557 117 S HA 0.668 5.138 4.470 0.000 0.000 0.291 117 S C -1.345 173.323 174.600 0.112 0.000 1.116 117 S CA -0.590 57.685 58.200 0.125 0.000 0.992 117 S CB 1.010 64.280 63.200 0.116 0.000 1.028 117 S HN 0.811 nan 8.310 nan 0.000 0.484 118 V N 4.469 124.419 119.914 0.061 0.000 2.487 118 V HA 0.518 4.638 4.120 0.000 0.000 0.298 118 V C -1.150 174.948 176.094 0.007 0.000 1.028 118 V CA -0.869 61.445 62.300 0.024 0.000 0.860 118 V CB 1.938 33.757 31.823 -0.007 0.000 0.991 118 V HN 0.832 nan 8.190 nan 0.000 0.427 119 D N 4.428 124.834 120.400 0.011 0.000 2.256 119 D HA 0.596 5.236 4.640 0.000 0.000 0.240 119 D C -0.601 175.691 176.300 -0.014 0.000 1.062 119 D CA -0.284 53.717 54.000 0.001 0.000 0.832 119 D CB 2.205 43.020 40.800 0.026 0.000 1.135 119 D HN 0.209 nan 8.370 nan 0.000 0.484 120 L N 2.081 123.291 121.223 -0.022 0.000 2.289 120 L HA 0.458 4.798 4.340 0.000 0.000 0.285 120 L C 0.921 177.787 176.870 -0.006 0.000 1.049 120 L CA -0.222 54.608 54.840 -0.017 0.000 0.804 120 L CB 1.388 43.436 42.059 -0.018 0.000 1.195 120 L HN 0.397 nan 8.230 nan 0.000 0.428 121 T N -1.273 113.280 114.554 -0.003 0.000 2.906 121 T HA 0.403 4.753 4.350 0.000 0.000 0.295 121 T C -0.386 174.318 174.700 0.005 0.000 1.075 121 T CA -0.973 61.129 62.100 0.004 0.000 1.005 121 T CB 1.589 70.460 68.868 0.005 0.000 1.136 121 T HN 0.393 nan 8.240 nan 0.000 0.498 122 N N 1.289 119.994 118.700 0.009 0.000 2.420 122 N HA 0.072 4.812 4.740 0.000 0.000 0.262 122 N C 0.994 176.509 175.510 0.008 0.000 1.144 122 N CA -0.198 52.858 53.050 0.010 0.000 0.952 122 N CB 1.427 39.922 38.487 0.013 0.000 1.081 122 N HN 0.883 nan 8.380 nan 0.000 0.480 123 K N 3.669 124.073 120.400 0.007 0.000 2.074 123 K HA -0.180 4.140 4.320 0.000 0.000 0.209 123 K C 1.457 178.061 176.600 0.006 0.000 1.048 123 K CA 1.661 57.951 56.287 0.005 0.000 0.926 123 K CB -0.045 32.458 32.500 0.004 0.000 0.713 123 K HN 0.622 nan 8.250 nan 0.000 0.444 124 A N 0.182 123.007 122.820 0.008 0.000 1.968 124 A HA -0.101 4.219 4.320 0.000 0.000 0.217 124 A C 2.054 179.643 177.584 0.008 0.000 1.169 124 A CA 1.965 54.007 52.037 0.008 0.000 0.638 124 A CB -0.536 18.468 19.000 0.008 0.000 0.812 124 A HN 0.624 nan 8.150 nan 0.000 0.446 125 T N -5.875 108.684 114.554 0.008 0.000 2.990 125 T HA 0.415 4.765 4.350 0.000 0.000 0.249 125 T C 1.507 176.212 174.700 0.008 0.000 1.039 125 T CA 1.129 63.234 62.100 0.008 0.000 1.036 125 T CB 0.263 69.136 68.868 0.009 0.000 0.994 125 T HN 1.646 nan 8.240 nan 0.000 0.489 126 G N 1.540 110.345 108.800 0.008 0.000 2.184 126 G HA2 -0.275 3.685 3.960 0.000 0.000 0.264 126 G HA3 -0.275 3.685 3.960 0.000 0.000 0.264 126 G C 0.008 174.913 174.900 0.010 0.000 0.975 126 G CA 0.322 45.428 45.100 0.009 0.000 0.642 126 G HN 0.724 nan 8.290 nan 0.000 0.536 127 K N 0.098 120.504 120.400 0.010 0.000 2.298 127 K HA 0.465 4.785 4.320 0.000 0.000 0.280 127 K C 0.565 177.172 176.600 0.011 0.000 1.032 127 K CA -0.882 55.411 56.287 0.011 0.000 0.958 127 K CB 0.465 32.972 32.500 0.012 0.000 0.978 127 K HN 0.072 nan 8.250 nan 0.000 0.472 128 L N 5.008 126.237 121.223 0.010 0.000 2.540 128 L HA -0.037 4.303 4.340 0.000 0.000 0.276 128 L C 0.787 177.664 176.870 0.012 0.000 1.212 128 L CA 1.006 55.850 54.840 0.008 0.000 0.893 128 L CB 0.286 42.348 42.059 0.005 0.000 1.138 128 L HN 0.736 nan 8.230 nan 0.000 0.491 129 I N 2.948 123.524 120.570 0.010 0.000 3.039 129 I HA 0.272 4.442 4.170 0.000 0.000 0.270 129 I C 0.602 176.729 176.117 0.017 0.000 1.150 129 I CA 0.572 61.887 61.300 0.024 0.000 1.448 129 I CB 0.244 38.260 38.000 0.028 0.000 1.197 129 I HN 0.719 nan 8.210 nan 0.000 0.450 130 A N 0.296 123.100 122.820 -0.027 0.000 2.597 130 A HA 0.601 4.921 4.320 0.000 0.000 0.292 130 A C -1.419 176.102 177.584 -0.106 0.000 1.057 130 A CA -0.397 51.575 52.037 -0.108 0.000 0.674 130 A CB 1.504 20.390 19.000 -0.191 0.000 1.278 130 A HN 0.095 nan 8.150 nan 0.000 0.416 131 Q N 0.587 120.301 119.800 -0.144 0.000 2.285 131 Q HA 0.577 4.917 4.340 0.000 0.000 0.269 131 Q C -0.494 175.441 176.000 -0.109 0.000 1.030 131 Q CA -0.388 55.361 55.803 -0.090 0.000 0.788 131 Q CB 2.065 30.774 28.738 -0.049 0.000 1.266 131 Q HN 1.432 nan 8.270 nan 0.000 0.438 132 G N 2.842 111.599 108.800 -0.072 0.000 2.448 132 G HA2 0.679 4.639 3.960 0.000 0.000 0.324 132 G HA3 0.679 4.639 3.960 0.000 0.000 0.324 132 G C -1.137 173.769 174.900 0.011 0.000 1.203 132 G CA -0.560 44.506 45.100 -0.057 0.000 0.954 132 G HN 0.437 nan 8.290 nan 0.000 0.480 133 R N 0.417 120.943 120.500 0.043 0.000 2.534 133 R HA 0.426 4.766 4.340 0.000 0.000 0.301 133 R C -1.595 174.818 176.300 0.188 0.000 0.961 133 R CA -0.952 55.213 56.100 0.108 0.000 0.871 133 R CB 1.804 32.157 30.300 0.088 0.000 1.170 133 R HN 0.673 nan 8.270 nan 0.000 0.446 134 H N 0.308 119.426 119.070 0.079 0.000 2.689 134 H HA 0.430 4.986 4.556 0.000 0.000 0.346 134 H C -1.078 174.297 175.328 0.078 0.000 1.037 134 H CA -0.160 55.926 56.048 0.064 0.000 1.234 134 H CB 1.595 31.380 29.762 0.039 0.000 1.572 134 H HN 0.358 nan 8.280 nan 0.000 0.524 135 T N 6.256 120.775 114.554 -0.059 0.000 2.758 135 T HA 0.417 4.767 4.350 0.000 0.000 0.285 135 T C -0.423 174.036 174.700 -0.401 0.000 0.981 135 T CA -0.801 61.186 62.100 -0.189 0.000 0.965 135 T CB 0.368 69.236 68.868 -0.000 0.000 0.927 135 T HN 0.425 nan 8.240 nan 0.000 0.448 136 K N 1.864 121.994 120.400 -0.451 0.000 2.267 136 K HA 0.415 4.735 4.320 0.000 0.000 0.246 136 K C -0.918 175.560 176.600 -0.204 0.000 0.954 136 K CA -1.051 55.029 56.287 -0.344 0.000 0.824 136 K CB 1.800 34.101 32.500 -0.332 0.000 1.167 136 K HN 0.509 nan 8.250 nan 0.000 0.431 137 H N 2.189 121.132 119.070 -0.211 0.000 2.519 137 H HA 0.330 4.886 4.556 -0.000 0.000 0.316 137 H C -0.641 174.613 175.328 -0.122 0.000 1.065 137 H CA -0.315 55.639 56.048 -0.157 0.000 1.264 137 H CB 0.304 30.002 29.762 -0.107 0.000 1.413 137 H HN 0.387 nan 8.280 nan 0.000 0.465 138 L N 0.000 120.989 121.223 -0.390 0.000 2.949 138 L HA 0.000 4.340 4.340 0.000 0.000 0.249 138 L CA 0.000 54.656 54.840 -0.307 0.000 0.813 138 L CB 0.000 41.935 42.059 -0.207 0.000 0.961 138 L HN 0.000 nan 8.230 nan 0.000 0.502