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 2f1d_1_A DATA FIRST_RESID 10 DATA SEQUENCE GRIGEVKRVT KETNVSVKIN LDGTGVADSS SGIPFLDHML DQLASHGLFD DATA SEQUENCE VHVRATGDVH IDDHHTNEDI ALAIGTALLK ALGERKGINR FGDFTAPLDE DATA SEQUENCE ALIHVSLDLS GRPYLGYNLE IPTQRVGTYD TQLVEHFFQS LVNTSGMTLH DATA SEQUENCE IRQLAGENSH HIIEATFKAF ARALRQATET DPR 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 10 G C 0.000 174.908 174.900 0.013 0.000 0.946 10 G CA 0.000 45.108 45.100 0.014 0.000 0.502 11 R N 1.004 121.515 120.500 0.018 0.000 2.204 11 R HA 0.583 4.924 4.340 0.001 0.000 0.341 11 R C -0.724 175.581 176.300 0.008 0.000 1.035 11 R CA -0.040 56.066 56.100 0.010 0.000 0.887 11 R CB 0.728 31.034 30.300 0.010 0.000 1.114 11 R HN 0.304 nan 8.270 nan 0.000 0.473 12 I N 1.572 122.143 120.570 0.002 0.000 2.436 12 I HA 0.420 4.591 4.170 0.001 0.000 0.289 12 I C 0.525 176.639 176.117 -0.006 0.000 1.010 12 I CA -0.922 60.378 61.300 0.001 0.000 1.098 12 I CB 2.174 40.175 38.000 0.002 0.000 1.266 12 I HN 0.571 nan 8.210 nan 0.000 0.434 13 G N 4.267 113.062 108.800 -0.009 0.000 2.420 13 G HA2 0.634 4.594 3.960 0.001 0.000 0.331 13 G HA3 0.634 4.594 3.960 0.001 0.000 0.331 13 G C -1.104 173.796 174.900 0.000 0.000 1.168 13 G CA -0.311 44.783 45.100 -0.009 0.000 0.936 13 G HN 0.637 nan 8.290 nan 0.000 0.479 14 E N -0.226 119.976 120.200 0.002 0.000 2.266 14 E HA 0.600 4.951 4.350 0.001 0.000 0.268 14 E C -1.419 175.187 176.600 0.010 0.000 0.879 14 E CA -0.694 55.713 56.400 0.012 0.000 0.762 14 E CB 3.086 32.791 29.700 0.007 0.000 1.199 14 E HN 0.233 nan 8.360 nan 0.000 0.422 15 V N 1.741 121.666 119.914 0.019 0.000 2.697 15 V HA 0.485 4.605 4.120 0.001 0.000 0.300 15 V C -0.629 175.477 176.094 0.020 0.000 1.115 15 V CA -0.779 61.528 62.300 0.012 0.000 0.912 15 V CB 1.625 33.449 31.823 0.002 0.000 1.024 15 V HN 0.681 nan 8.190 nan 0.000 0.431 16 K N 3.817 124.227 120.400 0.016 0.000 2.206 16 K HA 0.884 5.205 4.320 0.001 0.000 0.264 16 K C -0.484 176.121 176.600 0.008 0.000 0.967 16 K CA -0.779 55.518 56.287 0.017 0.000 0.844 16 K CB 1.833 34.344 32.500 0.019 0.000 1.099 16 K HN 0.705 nan 8.250 nan 0.000 0.441 17 R N 1.475 121.979 120.500 0.006 0.000 2.513 17 R HA 0.634 4.975 4.340 0.001 0.000 0.301 17 R C -1.647 174.654 176.300 0.002 0.000 0.968 17 R CA -0.654 55.446 56.100 0.000 0.000 0.872 17 R CB 1.946 32.243 30.300 -0.006 0.000 1.177 17 R HN 0.467 nan 8.270 nan 0.000 0.444 18 V N 3.012 122.926 119.914 0.001 0.000 2.531 18 V HA 0.494 4.615 4.120 0.001 0.000 0.301 18 V C 0.082 176.174 176.094 -0.003 0.000 1.034 18 V CA -0.737 61.565 62.300 0.002 0.000 0.865 18 V CB 1.594 33.419 31.823 0.005 0.000 0.995 18 V HN 0.988 nan 8.190 nan 0.000 0.424 19 T N 0.528 115.080 114.554 -0.003 0.000 2.831 19 T HA 0.680 5.031 4.350 0.001 0.000 0.287 19 T C 1.142 175.840 174.700 -0.005 0.000 1.070 19 T CA -0.013 62.081 62.100 -0.011 0.000 1.010 19 T CB 1.862 70.714 68.868 -0.026 0.000 1.264 19 T HN 0.672 nan 8.240 nan 0.000 0.532 20 K N 0.198 120.591 120.400 -0.011 0.000 2.103 20 K HA -0.114 4.206 4.320 0.001 0.000 0.207 20 K C 1.900 178.511 176.600 0.017 0.000 1.048 20 K CA 2.402 58.689 56.287 0.001 0.000 0.930 20 K CB -1.304 31.192 32.500 -0.007 0.000 0.716 20 K HN 0.843 nan 8.250 nan 0.000 0.444 21 E N -0.465 119.737 120.200 0.003 0.000 2.086 21 E HA 0.052 4.402 4.350 0.001 0.000 0.190 21 E C 1.275 177.919 176.600 0.073 0.000 0.975 21 E CA 1.279 57.704 56.400 0.040 0.000 0.813 21 E CB 0.446 30.116 29.700 -0.050 0.000 0.768 21 E HN 0.769 nan 8.360 nan 0.000 0.457 22 T N -2.147 112.433 114.554 0.043 0.000 2.804 22 T HA 0.466 4.816 4.350 0.001 0.000 0.290 22 T C -1.135 173.583 174.700 0.029 0.000 1.099 22 T CA -1.048 61.081 62.100 0.047 0.000 1.011 22 T CB 1.671 70.568 68.868 0.048 0.000 1.291 22 T HN -0.089 nan 8.240 nan 0.000 0.523 23 N N 0.384 119.100 118.700 0.028 0.000 2.549 23 N HA 0.471 5.211 4.740 0.001 0.000 0.290 23 N C -1.914 173.606 175.510 0.017 0.000 1.122 23 N CA -0.235 52.827 53.050 0.020 0.000 0.885 23 N CB 2.062 40.561 38.487 0.020 0.000 1.455 23 N HN 0.626 nan 8.380 nan 0.000 0.521 24 V N 1.332 121.255 119.914 0.014 0.000 2.680 24 V HA 0.678 4.799 4.120 0.001 0.000 0.309 24 V C -0.240 175.863 176.094 0.016 0.000 1.052 24 V CA -0.633 61.673 62.300 0.011 0.000 0.908 24 V CB 1.844 33.672 31.823 0.007 0.000 1.001 24 V HN 0.666 nan 8.190 nan 0.000 0.431 25 S N 3.161 118.872 115.700 0.018 0.000 2.548 25 S HA 0.853 5.324 4.470 0.001 0.000 0.276 25 S C -1.597 173.038 174.600 0.057 0.000 1.129 25 S CA -0.404 57.824 58.200 0.047 0.000 0.931 25 S CB 1.760 65.004 63.200 0.073 0.000 1.068 25 S HN 0.565 nan 8.310 nan 0.000 0.480 26 V N 2.826 122.794 119.914 0.089 0.000 2.655 26 V HA 0.818 4.939 4.120 0.001 0.000 0.301 26 V C -0.217 175.947 176.094 0.117 0.000 1.082 26 V CA -0.707 61.649 62.300 0.093 0.000 0.899 26 V CB 1.513 33.361 31.823 0.042 0.000 1.014 26 V HN 1.072 nan 8.190 nan 0.000 0.429 27 K N 4.517 125.018 120.400 0.169 0.000 2.413 27 K HA 0.907 5.227 4.320 0.001 0.000 0.257 27 K C -1.118 175.533 176.600 0.085 0.000 0.946 27 K CA -0.360 55.987 56.287 0.100 0.000 0.823 27 K CB 1.686 34.220 32.500 0.057 0.000 1.109 27 K HN 0.719 nan 8.250 nan 0.000 0.427 28 I N 2.495 123.089 120.570 0.040 0.000 2.411 28 I HA 0.247 4.418 4.170 0.001 0.000 0.284 28 I C -0.402 175.724 176.117 0.015 0.000 1.012 28 I CA -1.143 60.171 61.300 0.023 0.000 1.119 28 I CB 1.985 39.964 38.000 -0.034 0.000 1.261 28 I HN 0.629 nan 8.210 nan 0.000 0.448 29 N N 6.485 125.217 118.700 0.054 0.000 2.411 29 N HA 0.250 4.991 4.740 0.001 0.000 0.259 29 N C 0.773 176.361 175.510 0.130 0.000 1.103 29 N CA -0.006 53.086 53.050 0.069 0.000 0.954 29 N CB 1.338 39.869 38.487 0.074 0.000 1.085 29 N HN 0.619 nan 8.380 nan 0.000 0.485 30 L N 1.501 122.781 121.223 0.095 0.000 2.217 30 L HA -0.015 4.325 4.340 0.001 0.000 0.211 30 L C 0.134 177.165 176.870 0.267 0.000 1.107 30 L CA 0.967 55.920 54.840 0.189 0.000 0.783 30 L CB -0.011 42.088 42.059 0.066 0.000 0.919 30 L HN 0.439 nan 8.230 nan 0.000 0.442 31 D N 0.806 121.290 120.400 0.139 0.000 3.133 31 D HA 0.223 4.864 4.640 0.001 0.000 0.288 31 D C 0.658 176.996 176.300 0.063 0.000 1.346 31 D CA 0.082 54.131 54.000 0.083 0.000 0.934 31 D CB 0.805 41.633 40.800 0.047 0.000 1.042 31 D HN 0.137 nan 8.370 nan 0.000 0.506 32 G N 0.189 109.041 108.800 0.087 0.000 2.543 32 G HA2 0.303 4.263 3.960 0.001 0.000 0.267 32 G HA3 0.303 4.263 3.960 0.001 0.000 0.267 32 G C 0.865 175.768 174.900 0.005 0.000 1.406 32 G CA -0.052 45.083 45.100 0.058 0.000 1.048 32 G HN 0.175 nan 8.290 nan 0.000 0.548 33 T N -4.971 109.582 114.554 -0.002 0.000 3.087 33 T HA 0.433 4.784 4.350 0.001 0.000 0.283 33 T C 1.206 175.881 174.700 -0.042 0.000 0.956 33 T CA 1.028 63.110 62.100 -0.030 0.000 0.894 33 T CB 0.402 69.258 68.868 -0.019 0.000 1.160 33 T HN 2.229 nan 8.240 nan 0.000 0.532 34 G N 0.966 109.751 108.800 -0.025 0.000 2.151 34 G HA2 -0.106 3.854 3.960 0.001 0.000 0.156 34 G HA3 -0.106 3.854 3.960 0.001 0.000 0.156 34 G C -0.235 174.667 174.900 0.004 0.000 1.017 34 G CA -0.307 44.778 45.100 -0.026 0.000 0.686 34 G HN 0.680 nan 8.290 nan 0.000 0.503 35 V N 0.972 120.903 119.914 0.028 0.000 2.455 35 V HA 0.610 4.731 4.120 0.001 0.000 0.273 35 V C 0.877 177.002 176.094 0.051 0.000 1.045 35 V CA 0.404 62.726 62.300 0.035 0.000 0.976 35 V CB 1.234 33.081 31.823 0.040 0.000 0.993 35 V HN 1.193 nan 8.190 nan 0.000 0.475 36 A N 4.017 126.859 122.820 0.036 0.000 2.258 36 A HA 0.665 4.986 4.320 0.001 0.000 0.316 36 A C -0.266 177.336 177.584 0.030 0.000 1.279 36 A CA -0.359 51.696 52.037 0.030 0.000 0.876 36 A CB 0.508 19.513 19.000 0.008 0.000 1.170 36 A HN 0.804 nan 8.150 nan 0.000 0.520 37 D N 1.646 122.069 120.400 0.037 0.000 2.621 37 D HA 0.344 4.985 4.640 0.001 0.000 0.274 37 D C -0.953 175.315 176.300 -0.052 0.000 1.215 37 D CA 0.147 54.166 54.000 0.032 0.000 0.810 37 D CB 0.540 41.417 40.800 0.129 0.000 1.248 37 D HN 0.217 nan 8.370 nan 0.000 0.517 38 S N 0.437 116.096 115.700 -0.068 0.000 2.473 38 S HA 0.614 5.085 4.470 0.001 0.000 0.307 38 S C -0.645 173.901 174.600 -0.090 0.000 1.094 38 S CA -0.799 57.335 58.200 -0.111 0.000 1.070 38 S CB 1.767 64.911 63.200 -0.094 0.000 1.019 38 S HN 0.180 nan 8.310 nan 0.000 0.480 39 S N 1.901 117.541 115.700 -0.100 0.000 2.389 39 S HA 0.285 4.755 4.470 0.001 0.000 0.201 39 S C 0.702 175.268 174.600 -0.056 0.000 1.422 39 S CA -0.561 57.601 58.200 -0.064 0.000 1.216 39 S CB -0.107 63.063 63.200 -0.049 0.000 1.130 39 S HN 0.675 nan 8.310 nan 0.000 0.465 40 S N 2.158 117.830 115.700 -0.047 0.000 2.503 40 S HA 0.387 4.858 4.470 0.001 0.000 0.217 40 S C 1.602 176.202 174.600 0.000 0.000 0.999 40 S CA 0.459 58.643 58.200 -0.026 0.000 0.914 40 S CB -0.060 63.124 63.200 -0.026 0.000 0.782 40 S HN 1.842 nan 8.310 nan 0.000 0.520 41 G N 1.148 109.949 108.800 0.002 0.000 2.157 41 G HA2 -0.197 3.763 3.960 0.001 0.000 0.239 41 G HA3 -0.197 3.763 3.960 0.001 0.000 0.239 41 G C -0.071 174.851 174.900 0.036 0.000 0.982 41 G CA 0.147 45.259 45.100 0.021 0.000 0.650 41 G HN 0.605 nan 8.290 nan 0.000 0.527 42 I N 0.471 121.057 120.570 0.027 0.000 2.563 42 I HA 0.272 4.442 4.170 0.001 0.000 0.276 42 I C -1.506 174.612 176.117 0.001 0.000 1.074 42 I CA -2.314 59.016 61.300 0.049 0.000 1.124 42 I CB 2.072 40.119 38.000 0.080 0.000 1.225 42 I HN -0.188 nan 8.210 nan 0.000 0.482 43 P HA -0.200 nan 4.420 nan 0.000 0.216 43 P C 1.548 178.837 177.300 -0.020 0.000 1.150 43 P CA 1.396 64.497 63.100 0.001 0.000 0.843 43 P CB 0.178 31.895 31.700 0.028 0.000 0.787 44 F N -0.202 119.657 119.950 -0.151 0.000 2.186 44 F HA -0.085 4.443 4.527 0.001 0.000 0.299 44 F C 1.960 177.526 175.800 -0.391 0.000 1.090 44 F CA 0.886 58.749 58.000 -0.229 0.000 1.307 44 F CB -0.721 38.105 39.000 -0.290 0.000 1.019 44 F HN -0.239 nan 8.300 nan 0.000 0.489 45 L N 0.120 121.090 121.223 -0.422 0.000 2.275 45 L HA -0.126 4.215 4.340 0.001 0.000 0.215 45 L C 1.696 178.303 176.870 -0.438 0.000 1.119 45 L CA 1.654 56.175 54.840 -0.531 0.000 0.790 45 L CB -0.884 40.951 42.059 -0.375 0.000 0.919 45 L HN -0.027 nan 8.230 nan 0.000 0.443 46 D N -1.367 118.864 120.400 -0.282 0.000 2.097 46 D HA -0.218 4.423 4.640 0.001 0.000 0.197 46 D C 1.980 178.138 176.300 -0.238 0.000 0.984 46 D CA 1.464 55.340 54.000 -0.208 0.000 0.826 46 D CB -0.205 40.526 40.800 -0.114 0.000 0.973 46 D HN 0.473 nan 8.370 nan 0.000 0.460 47 H N 0.022 118.861 119.070 -0.384 0.000 2.353 47 H HA -0.090 4.467 4.556 0.001 0.000 0.298 47 H C 1.833 176.845 175.328 -0.527 0.000 1.103 47 H CA 1.501 57.303 56.048 -0.409 0.000 1.293 47 H CB -0.034 29.441 29.762 -0.478 0.000 1.372 47 H HN -0.035 nan 8.280 nan 0.000 0.501 48 M N -0.466 118.637 119.600 -0.827 0.000 2.200 48 M HA -0.049 4.432 4.480 0.001 0.000 0.265 48 M C 2.384 178.115 176.300 -0.948 0.000 1.066 48 M CA 0.955 55.559 55.300 -1.160 0.000 1.127 48 M CB -0.714 30.883 32.600 -1.673 0.000 1.379 48 M HN 0.331 nan 8.290 nan 0.000 0.420 49 L N -0.314 120.535 121.223 -0.624 0.000 2.156 49 L HA -0.196 4.144 4.340 0.001 0.000 0.208 49 L C 1.750 178.524 176.870 -0.159 0.000 1.095 49 L CA 0.747 55.413 54.840 -0.291 0.000 0.770 49 L CB -0.619 41.330 42.059 -0.184 0.000 0.914 49 L HN 0.209 nan 8.230 nan 0.000 0.439 50 D N -0.524 119.755 120.400 -0.202 0.000 2.219 50 D HA -0.155 4.486 4.640 0.001 0.000 0.205 50 D C 2.326 178.574 176.300 -0.086 0.000 0.970 50 D CA 0.807 54.740 54.000 -0.113 0.000 0.851 50 D CB 0.009 40.749 40.800 -0.100 0.000 0.943 50 D HN 0.305 nan 8.370 nan 0.000 0.488 51 Q N -0.035 119.659 119.800 -0.177 0.000 2.137 51 Q HA -0.034 4.306 4.340 0.001 0.000 0.198 51 Q C 2.322 178.395 176.000 0.122 0.000 0.960 51 Q CA 0.265 56.043 55.803 -0.043 0.000 0.847 51 Q CB -0.386 28.218 28.738 -0.223 0.000 0.915 51 Q HN 0.288 nan 8.270 nan 0.000 0.448 52 L N 0.936 122.239 121.223 0.134 0.000 2.042 52 L HA -0.118 4.223 4.340 0.001 0.000 0.210 52 L C 2.092 179.134 176.870 0.285 0.000 1.076 52 L CA 2.197 57.232 54.840 0.324 0.000 0.749 52 L CB -0.698 41.629 42.059 0.447 0.000 0.893 52 L HN 0.107 nan 8.230 nan 0.000 0.432 53 A N -1.078 121.858 122.820 0.194 0.000 1.898 53 A HA -0.136 4.185 4.320 0.001 0.000 0.214 53 A C 2.472 180.072 177.584 0.027 0.000 1.183 53 A CA 1.544 53.673 52.037 0.153 0.000 0.622 53 A CB -1.060 18.011 19.000 0.119 0.000 0.824 53 A HN 0.620 nan 8.150 nan 0.000 0.444 54 S N -1.314 114.402 115.700 0.026 0.000 2.481 54 S HA -0.117 4.354 4.470 0.001 0.000 0.231 54 S C 1.548 176.046 174.600 -0.171 0.000 0.996 54 S CA 1.101 59.263 58.200 -0.065 0.000 0.942 54 S CB -0.626 62.540 63.200 -0.057 0.000 0.768 54 S HN 0.698 nan 8.310 nan 0.000 0.520 55 H N -0.580 118.437 119.070 -0.090 0.000 2.648 55 H HA 0.305 4.861 4.556 0.001 0.000 0.265 55 H C 1.689 176.878 175.328 -0.231 0.000 0.961 55 H CA 0.670 56.650 56.048 -0.112 0.000 1.185 55 H CB 0.464 30.207 29.762 -0.033 0.000 1.449 55 H HN 0.581 nan 8.280 nan 0.000 0.523 56 G N 0.350 108.986 108.800 -0.274 0.000 3.519 56 G HA2 0.218 4.178 3.960 0.001 0.000 0.269 56 G HA3 0.218 4.178 3.960 0.001 0.000 0.269 56 G C 0.502 174.746 174.900 -1.093 0.000 1.028 56 G CA -0.362 44.264 45.100 -0.789 0.000 0.809 56 G HN 0.239 nan 8.290 nan 0.000 0.521 57 L N 0.319 121.215 121.223 -0.545 0.000 3.954 57 L HA -0.210 4.131 4.340 0.001 0.000 0.462 57 L C -0.355 176.295 176.870 -0.367 0.000 1.195 57 L CA 0.172 54.800 54.840 -0.354 0.000 0.739 57 L CB -1.663 40.236 42.059 -0.266 0.000 1.599 57 L HN 0.225 nan 8.230 nan 0.000 0.838 58 F N -1.010 118.937 119.950 -0.005 0.000 2.450 58 F HA 0.450 4.977 4.527 0.001 0.000 0.328 58 F C 1.016 176.824 175.800 0.013 0.000 1.068 58 F CA -1.086 56.917 58.000 0.005 0.000 1.007 58 F CB 0.869 39.879 39.000 0.017 0.000 1.251 58 F HN -0.043 nan 8.300 nan 0.000 0.492 59 D N 1.303 121.840 120.400 0.228 0.000 2.198 59 D HA 0.451 5.092 4.640 0.001 0.000 0.245 59 D C -0.870 175.521 176.300 0.152 0.000 1.079 59 D CA -0.019 54.066 54.000 0.143 0.000 0.854 59 D CB 2.217 43.075 40.800 0.096 0.000 1.148 59 D HN 0.059 nan 8.370 nan 0.000 0.456 60 V N 2.990 122.986 119.914 0.136 0.000 2.525 60 V HA 0.186 4.307 4.120 0.001 0.000 0.299 60 V C -0.425 175.749 176.094 0.133 0.000 1.034 60 V CA -0.756 61.619 62.300 0.126 0.000 0.863 60 V CB 2.095 33.989 31.823 0.119 0.000 0.999 60 V HN 0.551 nan 8.190 nan 0.000 0.423 61 H N 4.322 123.412 119.070 0.033 0.000 2.646 61 H HA 0.765 5.321 4.556 0.001 0.000 0.328 61 H C -1.846 173.495 175.328 0.021 0.000 0.998 61 H CA -0.283 55.779 56.048 0.022 0.000 1.225 61 H CB 2.083 31.856 29.762 0.018 0.000 1.457 61 H HN 0.464 nan 8.280 nan 0.000 0.505 62 V N 5.157 124.847 119.914 -0.374 0.000 2.914 62 V HA 0.527 4.648 4.120 0.001 0.000 0.314 62 V C -0.430 175.442 176.094 -0.369 0.000 1.084 62 V CA -0.816 61.321 62.300 -0.273 0.000 0.963 62 V CB 2.409 34.167 31.823 -0.109 0.000 1.025 62 V HN 0.750 nan 8.190 nan 0.000 0.432 63 R N 1.724 122.098 120.500 -0.211 0.000 2.572 63 R HA 0.734 5.074 4.340 0.001 0.000 0.273 63 R C -1.395 174.874 176.300 -0.051 0.000 1.168 63 R CA 0.081 56.101 56.100 -0.134 0.000 1.021 63 R CB 1.802 32.030 30.300 -0.120 0.000 1.249 63 R HN 1.082 nan 8.270 nan 0.000 0.423 64 A N 2.006 124.809 122.820 -0.029 0.000 2.520 64 A HA 0.718 5.038 4.320 0.001 0.000 0.298 64 A C -1.315 176.275 177.584 0.011 0.000 1.051 64 A CA -0.709 51.327 52.037 -0.002 0.000 0.690 64 A CB 1.995 20.998 19.000 0.004 0.000 1.281 64 A HN 0.514 nan 8.150 nan 0.000 0.402 65 T N 0.789 115.356 114.554 0.022 0.000 2.881 65 T HA 0.778 5.128 4.350 0.001 0.000 0.291 65 T C 0.216 174.946 174.700 0.050 0.000 0.990 65 T CA 0.002 62.121 62.100 0.033 0.000 0.976 65 T CB 1.650 70.533 68.868 0.025 0.000 0.970 65 T HN 1.511 nan 8.240 nan 0.000 0.438 66 G N 0.872 109.715 108.800 0.072 0.000 3.021 66 G HA2 0.503 4.463 3.960 0.001 0.000 0.290 66 G HA3 0.503 4.463 3.960 0.001 0.000 0.290 66 G C -0.934 174.059 174.900 0.154 0.000 1.291 66 G CA -0.869 44.294 45.100 0.104 0.000 0.834 66 G HN 0.528 nan 8.290 nan 0.000 0.564 67 D N 0.551 121.061 120.400 0.184 0.000 2.403 67 D HA 0.134 4.775 4.640 0.001 0.000 0.260 67 D C 2.187 178.558 176.300 0.119 0.000 1.243 67 D CA -0.013 54.107 54.000 0.199 0.000 0.918 67 D CB 0.312 41.172 40.800 0.100 0.000 0.939 67 D HN 0.131 nan 8.370 nan 0.000 0.507 68 V N 1.854 121.878 119.914 0.183 0.000 2.280 68 V HA -0.406 3.715 4.120 0.001 0.000 0.258 68 V C 2.570 178.717 176.094 0.089 0.000 1.081 68 V CA 2.320 64.691 62.300 0.119 0.000 1.070 68 V CB -0.808 31.089 31.823 0.123 0.000 0.666 68 V HN 0.670 nan 8.190 nan 0.000 0.450 69 H N -0.563 118.510 119.070 0.004 0.000 2.422 69 H HA -0.119 4.438 4.556 0.001 0.000 0.298 69 H C 2.162 177.483 175.328 -0.012 0.000 1.098 69 H CA 2.172 58.220 56.048 -0.000 0.000 1.315 69 H CB -0.718 29.048 29.762 0.005 0.000 1.382 69 H HN 0.459 nan 8.280 nan 0.000 0.523 70 I N -0.022 120.212 120.570 -0.560 0.000 2.193 70 I HA -0.067 4.104 4.170 0.001 0.000 0.240 70 I C 0.369 176.354 176.117 -0.221 0.000 1.084 70 I CA 1.334 62.402 61.300 -0.386 0.000 1.365 70 I CB 0.082 37.819 38.000 -0.438 0.000 1.064 70 I HN 0.168 nan 8.210 nan 0.000 0.410 71 D N -1.654 118.625 120.400 -0.201 0.000 2.755 71 D HA 0.074 4.714 4.640 0.001 0.000 0.277 71 D C -0.908 175.336 176.300 -0.092 0.000 1.261 71 D CA -0.438 53.474 54.000 -0.146 0.000 0.759 71 D CB 1.096 41.768 40.800 -0.214 0.000 1.279 71 D HN -0.183 nan 8.370 nan 0.000 0.420 72 D N -0.596 119.780 120.400 -0.040 0.000 2.349 72 D HA -0.004 4.636 4.640 0.001 0.000 0.215 72 D C 1.405 177.703 176.300 -0.004 0.000 1.016 72 D CA 0.456 54.462 54.000 0.009 0.000 0.870 72 D CB -0.014 40.827 40.800 0.069 0.000 0.917 72 D HN 0.464 nan 8.370 nan 0.000 0.524 73 H N 0.592 119.578 119.070 -0.140 0.000 2.289 73 H HA -0.150 4.407 4.556 0.001 0.000 0.296 73 H C 1.757 177.058 175.328 -0.046 0.000 1.091 73 H CA 2.183 58.160 56.048 -0.119 0.000 1.274 73 H CB 0.050 29.725 29.762 -0.146 0.000 1.364 73 H HN 0.324 nan 8.280 nan 0.000 0.490 74 H N -1.569 117.567 119.070 0.110 0.000 2.293 74 H HA -0.107 4.449 4.556 0.001 0.000 0.300 74 H C 2.243 177.552 175.328 -0.032 0.000 1.082 74 H CA 1.235 57.311 56.048 0.046 0.000 1.308 74 H CB -0.050 29.748 29.762 0.061 0.000 1.375 74 H HN 0.346 nan 8.280 nan 0.000 0.495 75 T N 0.665 115.290 114.554 0.119 0.000 2.652 75 T HA -0.237 4.114 4.350 0.001 0.000 0.267 75 T C 1.861 176.581 174.700 0.033 0.000 1.039 75 T CA 1.390 63.531 62.100 0.068 0.000 1.153 75 T CB -0.471 68.439 68.868 0.070 0.000 0.863 75 T HN 0.460 nan 8.240 nan 0.000 0.428 76 N N 0.808 119.520 118.700 0.020 0.000 2.060 76 N HA -0.223 4.517 4.740 0.001 0.000 0.195 76 N C 2.006 177.492 175.510 -0.041 0.000 1.028 76 N CA 1.802 54.876 53.050 0.040 0.000 0.861 76 N CB -0.115 38.387 38.487 0.025 0.000 1.029 76 N HN 0.593 nan 8.380 nan 0.000 0.428 77 E N -0.202 119.862 120.200 -0.226 0.000 2.152 77 E HA -0.132 4.219 4.350 0.001 0.000 0.192 77 E C 0.902 177.396 176.600 -0.175 0.000 0.983 77 E CA 0.921 57.108 56.400 -0.355 0.000 0.818 77 E CB 0.105 29.487 29.700 -0.529 0.000 0.758 77 E HN 0.318 nan 8.360 nan 0.000 0.467 78 D N 0.297 120.645 120.400 -0.087 0.000 2.194 78 D HA -0.048 4.592 4.640 0.001 0.000 0.204 78 D C 1.944 178.221 176.300 -0.039 0.000 0.964 78 D CA 0.584 54.554 54.000 -0.050 0.000 0.846 78 D CB 0.059 40.850 40.800 -0.014 0.000 0.962 78 D HN 0.304 nan 8.370 nan 0.000 0.490 79 I N 1.100 121.665 120.570 -0.009 0.000 2.233 79 I HA -0.201 3.970 4.170 0.001 0.000 0.243 79 I C 2.465 178.563 176.117 -0.032 0.000 1.093 79 I CA 0.832 62.147 61.300 0.024 0.000 1.380 79 I CB -0.136 37.925 38.000 0.102 0.000 1.067 79 I HN -0.094 nan 8.210 nan 0.000 0.413 80 A N 0.985 123.724 122.820 -0.134 0.000 1.883 80 A HA -0.194 4.127 4.320 0.001 0.000 0.217 80 A C 2.317 179.716 177.584 -0.308 0.000 1.186 80 A CA 1.485 53.218 52.037 -0.506 0.000 0.624 80 A CB -0.985 17.535 19.000 -0.800 0.000 0.822 80 A HN 0.369 nan 8.150 nan 0.000 0.444 81 L N -0.904 120.201 121.223 -0.197 0.000 2.042 81 L HA -0.263 4.078 4.340 0.001 0.000 0.210 81 L C 3.093 179.906 176.870 -0.094 0.000 1.076 81 L CA 1.217 55.980 54.840 -0.128 0.000 0.749 81 L CB -0.490 41.517 42.059 -0.087 0.000 0.893 81 L HN 0.490 nan 8.230 nan 0.000 0.432 82 A N -0.104 122.671 122.820 -0.075 0.000 1.898 82 A HA -0.148 4.172 4.320 0.001 0.000 0.216 82 A C 2.169 179.726 177.584 -0.045 0.000 1.181 82 A CA 1.266 53.276 52.037 -0.044 0.000 0.620 82 A CB -0.506 18.481 19.000 -0.022 0.000 0.819 82 A HN 0.328 nan 8.150 nan 0.000 0.442 83 I N -0.307 120.227 120.570 -0.061 0.000 2.142 83 I HA -0.197 3.973 4.170 0.001 0.000 0.240 83 I C 2.738 178.821 176.117 -0.057 0.000 1.078 83 I CA 1.244 62.518 61.300 -0.043 0.000 1.343 83 I CB -0.600 37.387 38.000 -0.021 0.000 1.046 83 I HN 0.390 nan 8.210 nan 0.000 0.405 84 G N -0.280 108.466 108.800 -0.090 0.000 2.442 84 G HA2 -0.246 3.715 3.960 0.001 0.000 0.219 84 G HA3 -0.246 3.715 3.960 0.001 0.000 0.219 84 G C 1.649 176.519 174.900 -0.051 0.000 1.141 84 G CA 1.524 46.583 45.100 -0.068 0.000 0.763 84 G HN 0.291 nan 8.290 nan 0.000 0.554 85 T N 1.329 115.853 114.554 -0.049 0.000 2.777 85 T HA 0.087 4.438 4.350 0.001 0.000 0.266 85 T C 2.804 177.486 174.700 -0.031 0.000 1.040 85 T CA 1.376 63.454 62.100 -0.036 0.000 1.141 85 T CB -0.300 68.549 68.868 -0.032 0.000 0.868 85 T HN 0.361 nan 8.240 nan 0.000 0.444 86 A N 0.926 123.728 122.820 -0.030 0.000 2.015 86 A HA 0.061 4.382 4.320 0.001 0.000 0.219 86 A C 2.145 179.706 177.584 -0.039 0.000 1.163 86 A CA 0.891 52.913 52.037 -0.025 0.000 0.646 86 A CB -0.579 18.412 19.000 -0.015 0.000 0.806 86 A HN 0.396 nan 8.150 nan 0.000 0.448 87 L N -1.002 120.191 121.223 -0.050 0.000 2.156 87 L HA 0.020 4.360 4.340 0.001 0.000 0.208 87 L C 2.087 178.924 176.870 -0.055 0.000 1.095 87 L CA 1.487 56.285 54.840 -0.070 0.000 0.770 87 L CB -0.501 41.517 42.059 -0.069 0.000 0.914 87 L HN 0.348 nan 8.230 nan 0.000 0.439 88 L N -0.803 120.396 121.223 -0.040 0.000 2.109 88 L HA -0.127 4.214 4.340 0.001 0.000 0.207 88 L C 2.376 179.229 176.870 -0.028 0.000 1.086 88 L CA 1.658 56.478 54.840 -0.032 0.000 0.760 88 L CB -0.493 41.549 42.059 -0.028 0.000 0.910 88 L HN 0.165 nan 8.230 nan 0.000 0.437 89 K N -0.706 119.679 120.400 -0.026 0.000 2.103 89 K HA 0.008 4.328 4.320 0.001 0.000 0.204 89 K C 2.087 178.674 176.600 -0.020 0.000 1.052 89 K CA 1.074 57.349 56.287 -0.020 0.000 0.945 89 K CB -0.289 32.201 32.500 -0.017 0.000 0.722 89 K HN 0.425 nan 8.250 nan 0.000 0.443 90 A N 1.224 124.027 122.820 -0.027 0.000 1.969 90 A HA -0.104 4.217 4.320 0.001 0.000 0.218 90 A C 2.043 179.613 177.584 -0.024 0.000 1.169 90 A CA 1.108 53.129 52.037 -0.026 0.000 0.635 90 A CB -0.513 18.463 19.000 -0.041 0.000 0.810 90 A HN 0.156 nan 8.150 nan 0.000 0.445 91 L N -1.486 119.719 121.223 -0.030 0.000 2.093 91 L HA 0.058 4.398 4.340 0.001 0.000 0.208 91 L C 1.868 178.728 176.870 -0.017 0.000 1.085 91 L CA 0.827 55.651 54.840 -0.026 0.000 0.755 91 L CB -0.953 41.087 42.059 -0.032 0.000 0.904 91 L HN 0.687 nan 8.230 nan 0.000 0.435 92 G N -0.495 108.296 108.800 -0.016 0.000 2.525 92 G HA2 -0.421 3.539 3.960 0.001 0.000 0.248 92 G HA3 -0.421 3.539 3.960 0.001 0.000 0.248 92 G C 0.522 175.415 174.900 -0.011 0.000 1.238 92 G CA 0.360 45.453 45.100 -0.011 0.000 0.926 92 G HN 0.304 nan 8.290 nan 0.000 0.574 93 E N 0.338 120.533 120.200 -0.008 0.000 2.512 93 E HA 0.327 4.678 4.350 0.001 0.000 0.195 93 E C 1.227 177.822 176.600 -0.008 0.000 1.083 93 E CA 1.298 57.694 56.400 -0.007 0.000 0.873 93 E CB -0.488 29.209 29.700 -0.004 0.000 0.897 93 E HN 1.312 nan 8.360 nan 0.000 0.514 94 R N -1.807 118.687 120.500 -0.009 0.000 3.322 94 R HA -0.111 4.229 4.340 0.001 0.000 0.266 94 R C 0.262 176.560 176.300 -0.005 0.000 1.072 94 R CA 0.716 56.809 56.100 -0.012 0.000 0.715 94 R CB -2.718 27.569 30.300 -0.021 0.000 1.199 94 R HN 0.569 nan 8.270 nan 0.000 0.421 95 K N 0.582 120.983 120.400 0.001 0.000 2.227 95 K HA 0.497 4.818 4.320 0.001 0.000 0.280 95 K C 1.269 177.876 176.600 0.010 0.000 1.041 95 K CA 0.229 56.520 56.287 0.006 0.000 0.905 95 K CB 1.028 33.531 32.500 0.006 0.000 1.068 95 K HN 0.745 nan 8.250 nan 0.000 0.470 96 G N 1.533 110.342 108.800 0.016 0.000 2.180 96 G HA2 -0.255 3.705 3.960 0.001 0.000 0.263 96 G HA3 -0.255 3.705 3.960 0.001 0.000 0.263 96 G C 0.418 175.333 174.900 0.025 0.000 0.989 96 G CA 0.693 45.806 45.100 0.021 0.000 0.692 96 G HN 1.605 nan 8.290 nan 0.000 0.526 97 I N -3.447 117.136 120.570 0.021 0.000 2.823 97 I HA 0.383 4.553 4.170 0.001 0.000 0.290 97 I C 1.370 177.513 176.117 0.043 0.000 1.091 97 I CA -0.801 60.514 61.300 0.025 0.000 1.365 97 I CB 0.434 38.441 38.000 0.012 0.000 1.427 97 I HN -0.143 nan 8.210 nan 0.000 0.583 98 N N 2.140 120.874 118.700 0.057 0.000 2.166 98 N HA -0.186 4.555 4.740 0.001 0.000 0.186 98 N C 1.323 176.912 175.510 0.132 0.000 1.019 98 N CA 1.400 54.514 53.050 0.105 0.000 0.856 98 N CB -0.373 38.179 38.487 0.108 0.000 0.993 98 N HN 0.748 nan 8.380 nan 0.000 0.426 99 R N -1.878 118.638 120.500 0.026 0.000 2.902 99 R HA -0.210 4.131 4.340 0.001 0.000 0.237 99 R C -0.731 175.429 176.300 -0.233 0.000 0.777 99 R CA 1.278 57.297 56.100 -0.135 0.000 1.747 99 R CB -1.326 28.837 30.300 -0.229 0.000 1.248 99 R HN 0.138 nan 8.270 nan 0.000 0.577 100 F N 0.571 120.544 119.950 0.038 0.000 2.408 100 F HA 0.570 5.097 4.527 0.001 0.000 0.344 100 F C 1.119 176.949 175.800 0.050 0.000 1.112 100 F CA 0.270 58.300 58.000 0.049 0.000 1.096 100 F CB 1.811 40.842 39.000 0.052 0.000 1.129 100 F HN 0.147 nan 8.300 nan 0.000 0.486 101 G N 0.956 109.885 108.800 0.215 0.000 2.473 101 G HA2 0.542 4.502 3.960 0.001 0.000 0.321 101 G HA3 0.542 4.502 3.960 0.001 0.000 0.321 101 G C -2.096 172.919 174.900 0.191 0.000 1.200 101 G CA -0.474 44.723 45.100 0.162 0.000 0.963 101 G HN 0.532 nan 8.290 nan 0.000 0.483 102 D N -0.757 119.765 120.400 0.203 0.000 2.688 102 D HA 0.517 5.158 4.640 0.001 0.000 0.210 102 D C -1.982 174.536 176.300 0.364 0.000 1.333 102 D CA -0.255 53.891 54.000 0.244 0.000 0.920 102 D CB 1.145 42.077 40.800 0.220 0.000 1.554 102 D HN 0.212 nan 8.370 nan 0.000 0.579 103 F N 1.672 121.701 119.950 0.131 0.000 2.669 103 F HA 0.442 4.970 4.527 0.001 0.000 0.315 103 F C -1.308 174.586 175.800 0.157 0.000 1.109 103 F CA -0.234 57.839 58.000 0.120 0.000 1.028 103 F CB 2.137 41.181 39.000 0.075 0.000 1.287 103 F HN 0.118 nan 8.300 nan 0.000 0.452 104 T N 4.429 118.711 114.554 -0.455 0.000 2.792 104 T HA 0.816 5.167 4.350 0.001 0.000 0.280 104 T C -0.881 173.546 174.700 -0.454 0.000 0.990 104 T CA -0.433 61.510 62.100 -0.262 0.000 0.960 104 T CB 1.241 69.999 68.868 -0.183 0.000 0.939 104 T HN 0.757 nan 8.240 nan 0.000 0.439 105 A N 5.587 128.319 122.820 -0.146 0.000 2.330 105 A HA 0.861 5.182 4.320 0.001 0.000 0.313 105 A C -2.777 174.789 177.584 -0.030 0.000 1.124 105 A CA -1.887 50.120 52.037 -0.050 0.000 0.774 105 A CB 1.134 20.207 19.000 0.122 0.000 1.198 105 A HN 0.510 nan 8.150 nan 0.000 0.465 106 P HA 0.522 nan 4.420 nan 0.000 0.284 106 P C -1.201 176.085 177.300 -0.024 0.000 1.258 106 P CA -0.488 62.598 63.100 -0.024 0.000 0.824 106 P CB 1.695 33.377 31.700 -0.030 0.000 1.038 107 L N 2.611 123.803 121.223 -0.051 0.000 2.471 107 L HA 0.437 4.778 4.340 0.001 0.000 0.263 107 L C -0.191 176.554 176.870 -0.207 0.000 0.985 107 L CA 0.191 54.953 54.840 -0.129 0.000 0.868 107 L CB -0.213 41.755 42.059 -0.152 0.000 1.203 107 L HN 0.348 nan 8.230 nan 0.000 0.429 108 D N 1.704 122.013 120.400 -0.152 0.000 3.996 108 D HA -0.308 4.332 4.640 0.001 0.000 0.140 108 D C 1.069 177.365 176.300 -0.006 0.000 0.829 108 D CA 1.879 55.830 54.000 -0.082 0.000 1.111 108 D CB -0.347 40.386 40.800 -0.111 0.000 0.516 108 D HN 0.763 nan 8.370 nan 0.000 0.517 109 E N 1.991 122.230 120.200 0.065 0.000 2.358 109 E HA 0.164 4.515 4.350 0.001 0.000 0.195 109 E C 0.635 177.270 176.600 0.059 0.000 1.010 109 E CA 1.054 57.496 56.400 0.071 0.000 0.856 109 E CB -0.166 29.596 29.700 0.102 0.000 0.795 109 E HN 0.500 nan 8.360 nan 0.000 0.504 110 A N 1.125 123.985 122.820 0.066 0.000 2.322 110 A HA 0.550 4.870 4.320 0.001 0.000 0.269 110 A C -0.545 177.050 177.584 0.018 0.000 1.094 110 A CA -0.521 51.550 52.037 0.056 0.000 0.807 110 A CB 0.534 19.590 19.000 0.094 0.000 1.047 110 A HN 0.262 nan 8.150 nan 0.000 0.487 111 L N 2.893 124.124 121.223 0.013 0.000 2.680 111 L HA 0.444 4.784 4.340 0.001 0.000 0.260 111 L C -1.713 175.158 176.870 0.003 0.000 0.975 111 L CA -0.069 54.769 54.840 -0.004 0.000 0.920 111 L CB 1.275 43.324 42.059 -0.017 0.000 1.234 111 L HN 0.539 nan 8.230 nan 0.000 0.429 112 I N 3.879 124.455 120.570 0.010 0.000 2.378 112 I HA 0.362 4.533 4.170 0.001 0.000 0.291 112 I C -0.130 176.025 176.117 0.063 0.000 0.992 112 I CA -0.421 60.890 61.300 0.018 0.000 1.154 112 I CB 1.540 39.540 38.000 0.001 0.000 1.315 112 I HN 0.681 nan 8.210 nan 0.000 0.448 113 H N 5.923 124.969 119.070 -0.040 0.000 2.458 113 H HA 0.687 5.243 4.556 0.001 0.000 0.330 113 H C -1.640 173.694 175.328 0.010 0.000 1.111 113 H CA -0.575 55.460 56.048 -0.022 0.000 1.245 113 H CB 1.985 31.732 29.762 -0.025 0.000 1.456 113 H HN 0.349 nan 8.280 nan 0.000 0.488 114 V N 3.778 123.539 119.914 -0.255 0.000 2.686 114 V HA 0.186 4.307 4.120 0.001 0.000 0.306 114 V C -0.512 175.466 176.094 -0.193 0.000 1.065 114 V CA -0.673 61.504 62.300 -0.205 0.000 0.894 114 V CB 1.809 33.644 31.823 0.019 0.000 1.004 114 V HN 0.781 nan 8.190 nan 0.000 0.424 115 S N 5.021 120.634 115.700 -0.144 0.000 2.496 115 S HA 0.620 5.091 4.470 0.001 0.000 0.221 115 S C -0.830 173.847 174.600 0.128 0.000 1.260 115 S CA -0.527 57.675 58.200 0.003 0.000 1.181 115 S CB 0.245 63.419 63.200 -0.043 0.000 1.136 115 S HN 0.665 nan 8.310 nan 0.000 0.467 116 L N 1.515 122.818 121.223 0.134 0.000 2.352 116 L HA 0.958 5.299 4.340 0.001 0.000 0.269 116 L C -0.389 176.545 176.870 0.106 0.000 1.034 116 L CA -0.415 54.496 54.840 0.118 0.000 0.806 116 L CB 0.865 42.990 42.059 0.110 0.000 1.244 116 L HN 0.298 nan 8.230 nan 0.000 0.447 117 D N 1.534 121.946 120.400 0.019 0.000 2.788 117 D HA 0.322 4.963 4.640 0.001 0.000 0.247 117 D C -1.028 175.176 176.300 -0.159 0.000 1.236 117 D CA -0.318 53.574 54.000 -0.180 0.000 0.898 117 D CB 1.497 42.195 40.800 -0.170 0.000 1.401 117 D HN 0.714 nan 8.370 nan 0.000 0.549 118 L N 3.567 124.669 121.223 -0.202 0.000 2.395 118 L HA 0.166 4.506 4.340 0.001 0.000 0.268 118 L C 1.397 178.181 176.870 -0.143 0.000 1.223 118 L CA -0.196 54.568 54.840 -0.127 0.000 1.093 118 L CB -0.089 41.910 42.059 -0.099 0.000 1.349 118 L HN 0.377 nan 8.230 nan 0.000 0.427 119 S N -0.887 114.749 115.700 -0.107 0.000 2.535 119 S HA 0.137 4.607 4.470 0.001 0.000 0.214 119 S C 1.571 176.143 174.600 -0.047 0.000 0.980 119 S CA 0.208 58.354 58.200 -0.090 0.000 0.907 119 S CB 0.607 63.769 63.200 -0.063 0.000 0.790 119 S HN 0.765 nan 8.310 nan 0.000 0.510 120 G N 1.488 110.266 108.800 -0.037 0.000 2.166 120 G HA2 -0.297 3.664 3.960 0.001 0.000 0.260 120 G HA3 -0.297 3.664 3.960 0.001 0.000 0.260 120 G C 0.056 174.951 174.900 -0.009 0.000 0.986 120 G CA 0.266 45.353 45.100 -0.021 0.000 0.683 120 G HN 0.582 nan 8.290 nan 0.000 0.527 121 R N 0.736 121.235 120.500 -0.002 0.000 2.439 121 R HA 0.437 4.777 4.340 0.001 0.000 0.310 121 R C -2.637 173.682 176.300 0.033 0.000 0.955 121 R CA -1.907 54.202 56.100 0.015 0.000 0.853 121 R CB 2.454 32.764 30.300 0.016 0.000 1.171 121 R HN 0.088 nan 8.270 nan 0.000 0.449 122 P HA 0.076 nan 4.420 nan 0.000 0.281 122 P C -1.521 175.855 177.300 0.127 0.000 1.252 122 P CA -0.033 63.096 63.100 0.048 0.000 0.778 122 P CB 0.686 32.397 31.700 0.019 0.000 0.895 123 Y N 3.301 123.570 120.300 -0.051 0.000 2.409 123 Y HA 0.419 4.969 4.550 0.000 0.000 0.321 123 Y C -2.182 173.652 175.900 -0.110 0.000 1.209 123 Y CA -1.115 56.947 58.100 -0.063 0.000 1.086 123 Y CB 1.294 39.724 38.460 -0.050 0.000 1.320 123 Y HN 0.250 nan 8.280 nan 0.000 0.440 124 L N 6.279 127.044 121.223 -0.762 0.000 2.295 124 L HA 0.846 5.186 4.340 0.001 0.000 0.281 124 L C -0.206 176.218 176.870 -0.742 0.000 1.018 124 L CA -0.092 54.398 54.840 -0.583 0.000 0.841 124 L CB 1.147 43.018 42.059 -0.312 0.000 1.218 124 L HN 0.807 nan 8.230 nan 0.000 0.424 125 G N 3.797 112.341 108.800 -0.428 0.000 2.353 125 G HA2 0.367 4.328 3.960 0.001 0.000 0.284 125 G HA3 0.367 4.328 3.960 0.001 0.000 0.284 125 G C -1.728 173.228 174.900 0.093 0.000 1.172 125 G CA -0.132 44.982 45.100 0.023 0.000 0.854 125 G HN 0.641 nan 8.290 nan 0.000 0.485 126 Y N 2.050 122.323 120.300 -0.044 0.000 2.317 126 Y HA 0.333 4.884 4.550 0.001 0.000 0.329 126 Y C -0.801 175.091 175.900 -0.013 0.000 1.101 126 Y CA -1.116 56.949 58.100 -0.058 0.000 1.228 126 Y CB 1.163 39.576 38.460 -0.079 0.000 1.123 126 Y HN 0.561 nan 8.280 nan 0.000 0.457 127 N N 5.945 124.511 118.700 -0.224 0.000 2.918 127 N HA 0.413 5.154 4.740 0.001 0.000 0.270 127 N C -1.836 173.528 175.510 -0.242 0.000 1.536 127 N CA -0.340 52.628 53.050 -0.137 0.000 0.877 127 N CB 1.223 39.687 38.487 -0.039 0.000 1.190 127 N HN 0.318 nan 8.380 nan 0.000 0.492 128 L N 0.834 121.843 121.223 -0.356 0.000 2.386 128 L HA 0.722 5.062 4.340 0.001 0.000 0.271 128 L C -0.419 176.392 176.870 -0.098 0.000 0.993 128 L CA -0.404 54.242 54.840 -0.323 0.000 0.819 128 L CB 1.818 43.476 42.059 -0.668 0.000 1.294 128 L HN 0.413 nan 8.230 nan 0.000 0.414 129 E N 5.098 125.273 120.200 -0.041 0.000 2.402 129 E HA 0.548 4.899 4.350 0.001 0.000 0.244 129 E C -1.019 175.596 176.600 0.025 0.000 0.945 129 E CA -0.312 56.094 56.400 0.010 0.000 0.774 129 E CB 0.850 30.553 29.700 0.006 0.000 1.296 129 E HN 0.572 nan 8.360 nan 0.000 0.414 130 I N 3.957 124.556 120.570 0.049 0.000 2.291 130 I HA 0.272 4.442 4.170 0.001 0.000 0.290 130 I C -1.163 174.978 176.117 0.040 0.000 1.050 130 I CA -1.951 59.382 61.300 0.056 0.000 1.245 130 I CB 2.017 40.068 38.000 0.085 0.000 1.405 130 I HN 0.435 nan 8.210 nan 0.000 0.478 131 P HA -0.059 nan 4.420 nan 0.000 0.226 131 P C 0.476 177.783 177.300 0.012 0.000 1.153 131 P CA 0.872 63.984 63.100 0.019 0.000 0.777 131 P CB -0.204 31.506 31.700 0.016 0.000 0.794 132 T N -3.965 110.596 114.554 0.010 0.000 2.950 132 T HA 0.336 4.687 4.350 0.001 0.000 0.288 132 T C 0.744 175.441 174.700 -0.006 0.000 1.035 132 T CA -0.699 61.400 62.100 -0.002 0.000 1.028 132 T CB 1.879 70.741 68.868 -0.011 0.000 1.109 132 T HN -0.087 nan 8.240 nan 0.000 0.514 133 Q N -0.201 119.589 119.800 -0.017 0.000 2.319 133 Q HA 0.294 4.635 4.340 0.001 0.000 0.202 133 Q C 0.086 176.057 176.000 -0.047 0.000 0.896 133 Q CA 0.142 55.929 55.803 -0.027 0.000 0.942 133 Q CB 0.456 29.179 28.738 -0.025 0.000 1.083 133 Q HN 0.458 nan 8.270 nan 0.000 0.510 134 R N -0.048 120.423 120.500 -0.048 0.000 2.561 134 R HA 0.275 4.616 4.340 0.001 0.000 0.266 134 R C -1.672 174.579 176.300 -0.081 0.000 1.091 134 R CA -0.400 55.662 56.100 -0.064 0.000 0.927 134 R CB 2.157 32.428 30.300 -0.049 0.000 1.240 134 R HN -0.062 nan 8.270 nan 0.000 0.449 135 V N 1.668 121.498 119.914 -0.140 0.000 2.326 135 V HA 0.854 4.975 4.120 0.001 0.000 0.281 135 V C 0.802 176.778 176.094 -0.198 0.000 1.015 135 V CA 0.211 62.375 62.300 -0.227 0.000 0.823 135 V CB 0.441 31.968 31.823 -0.493 0.000 1.009 135 V HN 1.036 nan 8.190 nan 0.000 0.436 136 G N 4.984 113.733 108.800 -0.086 0.000 2.543 136 G HA2 -0.304 3.656 3.960 0.001 0.000 0.286 136 G HA3 -0.304 3.656 3.960 0.001 0.000 0.286 136 G C 0.840 175.737 174.900 -0.006 0.000 1.153 136 G CA 1.082 46.168 45.100 -0.023 0.000 0.968 136 G HN 2.064 nan 8.290 nan 0.000 0.544 137 T N -2.544 112.032 114.554 0.037 0.000 3.129 137 T HA 0.482 4.832 4.350 0.001 0.000 0.267 137 T C 0.260 175.007 174.700 0.078 0.000 1.018 137 T CA 0.716 62.841 62.100 0.041 0.000 0.903 137 T CB 0.221 69.115 68.868 0.043 0.000 1.067 137 T HN 1.028 nan 8.240 nan 0.000 0.549 138 Y N 2.979 123.234 120.300 -0.075 0.000 2.404 138 Y HA 0.395 4.946 4.550 0.001 0.000 0.344 138 Y C 0.194 176.049 175.900 -0.075 0.000 0.995 138 Y CA -1.801 56.259 58.100 -0.067 0.000 1.201 138 Y CB 0.353 38.751 38.460 -0.103 0.000 1.151 138 Y HN 0.145 nan 8.280 nan 0.000 0.517 139 D N 3.923 124.088 120.400 -0.391 0.000 2.487 139 D HA -0.091 4.550 4.640 0.001 0.000 0.243 139 D C 0.837 176.852 176.300 -0.475 0.000 1.154 139 D CA 0.702 54.497 54.000 -0.341 0.000 0.876 139 D CB 1.551 42.203 40.800 -0.247 0.000 1.161 139 D HN 0.803 nan 8.370 nan 0.000 0.478 140 T N 3.218 117.643 114.554 -0.216 0.000 2.995 140 T HA -0.110 4.240 4.350 0.001 0.000 0.269 140 T C 1.735 176.411 174.700 -0.040 0.000 1.091 140 T CA 0.936 62.975 62.100 -0.100 0.000 1.128 140 T CB 0.132 68.990 68.868 -0.016 0.000 0.891 140 T HN 0.457 nan 8.240 nan 0.000 0.492 141 Q N 0.087 119.851 119.800 -0.059 0.000 2.226 141 Q HA -0.041 4.300 4.340 0.001 0.000 0.204 141 Q C 1.803 177.806 176.000 0.005 0.000 0.975 141 Q CA 0.883 56.685 55.803 -0.002 0.000 0.866 141 Q CB -0.110 28.631 28.738 0.003 0.000 0.915 141 Q HN 0.350 nan 8.270 nan 0.000 0.440 142 L N -0.416 120.755 121.223 -0.087 0.000 2.362 142 L HA -0.127 4.213 4.340 0.001 0.000 0.219 142 L C 2.019 178.973 176.870 0.139 0.000 1.134 142 L CA 1.083 55.894 54.840 -0.047 0.000 0.807 142 L CB -0.655 41.227 42.059 -0.295 0.000 0.927 142 L HN 0.069 nan 8.230 nan 0.000 0.447 143 V N -0.572 119.470 119.914 0.214 0.000 2.343 143 V HA -0.293 3.828 4.120 0.001 0.000 0.247 143 V C 2.524 178.799 176.094 0.300 0.000 1.051 143 V CA 1.796 64.316 62.300 0.366 0.000 1.036 143 V CB -0.438 31.673 31.823 0.479 0.000 0.654 143 V HN 0.534 nan 8.190 nan 0.000 0.451 144 E N -0.564 119.655 120.200 0.032 0.000 2.072 144 E HA -0.278 4.072 4.350 0.001 0.000 0.191 144 E C 2.348 178.844 176.600 -0.173 0.000 0.985 144 E CA 1.125 57.221 56.400 -0.508 0.000 0.801 144 E CB -0.190 29.038 29.700 -0.786 0.000 0.750 144 E HN 0.663 nan 8.360 nan 0.000 0.452 145 H N -0.331 118.663 119.070 -0.127 0.000 2.421 145 H HA -0.152 4.405 4.556 0.001 0.000 0.298 145 H C 1.720 176.998 175.328 -0.083 0.000 1.087 145 H CA 1.495 57.477 56.048 -0.111 0.000 1.330 145 H CB -0.401 29.281 29.762 -0.133 0.000 1.388 145 H HN 0.279 nan 8.280 nan 0.000 0.526 146 F N 0.196 120.126 119.950 -0.034 0.000 2.051 146 F HA -0.204 4.323 4.527 0.001 0.000 0.296 146 F C 2.079 177.712 175.800 -0.279 0.000 1.122 146 F CA 1.585 59.464 58.000 -0.202 0.000 1.201 146 F CB -0.869 37.955 39.000 -0.293 0.000 0.978 146 F HN 0.052 nan 8.300 nan 0.000 0.472 147 F N -0.089 119.846 119.950 -0.024 0.000 2.365 147 F HA -0.159 4.368 4.527 0.001 0.000 0.300 147 F C 2.421 178.086 175.800 -0.224 0.000 1.090 147 F CA 1.036 58.908 58.000 -0.214 0.000 1.408 147 F CB -0.542 38.349 39.000 -0.183 0.000 1.060 147 F HN 0.102 nan 8.300 nan 0.000 0.534 148 Q N 0.197 119.972 119.800 -0.042 0.000 2.096 148 Q HA -0.086 4.255 4.340 0.001 0.000 0.197 148 Q C 2.229 178.186 176.000 -0.072 0.000 0.964 148 Q CA 1.809 57.562 55.803 -0.084 0.000 0.838 148 Q CB -0.284 28.375 28.738 -0.131 0.000 0.906 148 Q HN 0.154 nan 8.270 nan 0.000 0.444 149 S N 0.375 116.042 115.700 -0.055 0.000 2.382 149 S HA -0.112 4.359 4.470 0.001 0.000 0.228 149 S C 1.757 176.251 174.600 -0.176 0.000 1.027 149 S CA 1.106 59.249 58.200 -0.094 0.000 0.991 149 S CB -0.376 62.746 63.200 -0.130 0.000 0.823 149 S HN 0.479 nan 8.310 nan 0.000 0.469 150 L N 1.185 122.233 121.223 -0.292 0.000 2.141 150 L HA -0.009 4.331 4.340 0.001 0.000 0.209 150 L C 2.047 178.843 176.870 -0.124 0.000 1.094 150 L CA 1.066 55.740 54.840 -0.277 0.000 0.763 150 L CB -0.109 41.694 42.059 -0.427 0.000 0.908 150 L HN 0.123 nan 8.230 nan 0.000 0.437 151 V N 0.020 119.878 119.914 -0.094 0.000 2.649 151 V HA -0.129 3.992 4.120 0.001 0.000 0.248 151 V C 2.055 178.124 176.094 -0.041 0.000 1.054 151 V CA 1.286 63.559 62.300 -0.045 0.000 1.073 151 V CB -0.477 31.316 31.823 -0.049 0.000 0.699 151 V HN 0.509 nan 8.190 nan 0.000 0.463 152 N N 0.471 119.139 118.700 -0.052 0.000 2.270 152 N HA -0.104 4.637 4.740 0.001 0.000 0.181 152 N C 1.961 177.452 175.510 -0.032 0.000 1.016 152 N CA 1.898 54.926 53.050 -0.036 0.000 0.870 152 N CB -0.253 38.214 38.487 -0.035 0.000 0.979 152 N HN 0.677 nan 8.380 nan 0.000 0.431 153 T N -3.131 111.396 114.554 -0.045 0.000 3.031 153 T HA 0.107 4.458 4.350 0.001 0.000 0.254 153 T C 2.033 176.712 174.700 -0.035 0.000 1.060 153 T CA 0.701 62.778 62.100 -0.040 0.000 1.135 153 T CB -0.173 68.664 68.868 -0.051 0.000 0.896 153 T HN -0.027 nan 8.240 nan 0.000 0.472 154 S N 1.006 116.684 115.700 -0.037 0.000 2.368 154 S HA 0.244 4.715 4.470 0.001 0.000 0.224 154 S C 1.713 176.302 174.600 -0.018 0.000 1.029 154 S CA 1.331 59.516 58.200 -0.025 0.000 0.988 154 S CB -1.111 62.083 63.200 -0.010 0.000 0.838 154 S HN 1.301 nan 8.310 nan 0.000 0.462 155 G N 1.176 109.968 108.800 -0.014 0.000 2.248 155 G HA2 -0.233 3.727 3.960 0.001 0.000 0.252 155 G HA3 -0.233 3.727 3.960 0.001 0.000 0.252 155 G C -0.273 174.623 174.900 -0.006 0.000 1.085 155 G CA 0.447 45.541 45.100 -0.009 0.000 0.845 155 G HN 0.588 nan 8.290 nan 0.000 0.494 156 M N 0.618 120.221 119.600 0.004 0.000 2.508 156 M HA 0.667 5.148 4.480 0.001 0.000 0.327 156 M C -0.227 176.086 176.300 0.021 0.000 1.160 156 M CA -0.445 54.863 55.300 0.013 0.000 0.980 156 M CB 1.655 34.281 32.600 0.044 0.000 1.693 156 M HN 0.065 nan 8.290 nan 0.000 0.452 157 T N 4.602 119.168 114.554 0.020 0.000 2.767 157 T HA 0.609 4.960 4.350 0.001 0.000 0.284 157 T C -1.239 173.448 174.700 -0.021 0.000 0.973 157 T CA -0.464 61.651 62.100 0.026 0.000 0.996 157 T CB 0.811 69.709 68.868 0.050 0.000 0.927 157 T HN 0.521 nan 8.240 nan 0.000 0.456 158 L N 4.887 126.033 121.223 -0.128 0.000 2.446 158 L HA 0.387 4.727 4.340 0.001 0.000 0.268 158 L C -1.179 175.498 176.870 -0.321 0.000 0.975 158 L CA -0.448 54.307 54.840 -0.142 0.000 0.848 158 L CB 1.044 43.059 42.059 -0.074 0.000 1.225 158 L HN 0.651 nan 8.230 nan 0.000 0.410 159 H N 6.498 125.584 119.070 0.027 0.000 2.504 159 H HA 0.513 5.069 4.556 0.001 0.000 0.322 159 H C -0.678 174.577 175.328 -0.122 0.000 1.055 159 H CA -0.328 55.715 56.048 -0.008 0.000 1.231 159 H CB 1.707 31.485 29.762 0.026 0.000 1.417 159 H HN 0.496 nan 8.280 nan 0.000 0.472 160 I N 4.163 124.697 120.570 -0.059 0.000 2.378 160 I HA 0.373 4.544 4.170 0.001 0.000 0.291 160 I C 0.085 176.122 176.117 -0.134 0.000 0.992 160 I CA -0.538 60.659 61.300 -0.173 0.000 1.154 160 I CB 1.348 39.154 38.000 -0.324 0.000 1.315 160 I HN 0.323 nan 8.210 nan 0.000 0.448 161 R N 4.860 125.305 120.500 -0.091 0.000 2.628 161 R HA 0.389 4.729 4.340 0.001 0.000 0.288 161 R C -1.030 175.249 176.300 -0.035 0.000 0.980 161 R CA -0.874 55.206 56.100 -0.033 0.000 0.891 161 R CB 2.648 33.001 30.300 0.089 0.000 1.188 161 R HN 0.554 nan 8.270 nan 0.000 0.450 162 Q N 3.732 123.497 119.800 -0.058 0.000 2.368 162 Q HA 0.226 4.566 4.340 0.001 0.000 0.256 162 Q C 0.009 176.000 176.000 -0.014 0.000 0.980 162 Q CA -0.230 55.549 55.803 -0.040 0.000 0.887 162 Q CB 0.952 29.654 28.738 -0.059 0.000 1.221 162 Q HN 0.717 nan 8.270 nan 0.000 0.458 163 L N 2.307 123.528 121.223 -0.003 0.000 2.249 163 L HA 0.408 4.748 4.340 0.001 0.000 0.207 163 L C 0.621 177.487 176.870 -0.007 0.000 1.090 163 L CA 0.398 55.233 54.840 -0.009 0.000 0.802 163 L CB 0.135 42.182 42.059 -0.019 0.000 0.947 163 L HN 0.639 nan 8.230 nan 0.000 0.453 164 A N -0.786 122.034 122.820 -0.000 0.000 2.609 164 A HA 0.769 5.090 4.320 0.001 0.000 0.291 164 A C -0.669 176.929 177.584 0.024 0.000 1.096 164 A CA 0.030 52.073 52.037 0.009 0.000 0.684 164 A CB 1.608 20.612 19.000 0.008 0.000 1.282 164 A HN 0.104 nan 8.150 nan 0.000 0.412 165 G N -0.311 108.511 108.800 0.037 0.000 2.326 165 G HA2 0.404 4.364 3.960 0.001 0.000 0.299 165 G HA3 0.404 4.364 3.960 0.001 0.000 0.299 165 G C -0.609 174.325 174.900 0.056 0.000 1.643 165 G CA 0.235 45.372 45.100 0.061 0.000 0.916 165 G HN 0.701 nan 8.290 nan 0.000 0.700 166 E N 0.348 120.590 120.200 0.070 0.000 2.419 166 E HA 0.093 4.444 4.350 0.001 0.000 0.197 166 E C 1.036 177.661 176.600 0.041 0.000 0.920 166 E CA -0.497 55.932 56.400 0.048 0.000 1.085 166 E CB 0.320 30.045 29.700 0.041 0.000 1.084 166 E HN 0.400 nan 8.360 nan 0.000 0.490 167 N N 1.347 120.070 118.700 0.038 0.000 2.452 167 N HA -0.004 4.737 4.740 0.001 0.000 0.266 167 N C 0.350 175.884 175.510 0.039 0.000 1.175 167 N CA 0.082 53.114 53.050 -0.031 0.000 0.945 167 N CB 1.110 39.441 38.487 -0.260 0.000 1.063 167 N HN -0.008 nan 8.380 nan 0.000 0.472 168 S N 2.562 118.290 115.700 0.047 0.000 2.399 168 S HA -0.183 4.287 4.470 0.001 0.000 0.231 168 S C 1.479 176.185 174.600 0.176 0.000 1.022 168 S CA 0.963 59.220 58.200 0.093 0.000 0.983 168 S CB -0.356 62.877 63.200 0.055 0.000 0.803 168 S HN 0.752 nan 8.310 nan 0.000 0.480 169 H N 0.580 119.701 119.070 0.085 0.000 2.423 169 H HA 0.031 4.587 4.556 0.001 0.000 0.297 169 H C 1.853 177.387 175.328 0.344 0.000 1.075 169 H CA 1.616 57.807 56.048 0.238 0.000 1.342 169 H CB -0.154 29.717 29.762 0.183 0.000 1.395 169 H HN 0.596 nan 8.280 nan 0.000 0.530 170 H N -1.122 118.052 119.070 0.172 0.000 2.436 170 H HA 0.002 4.559 4.556 0.001 0.000 0.294 170 H C 2.065 177.437 175.328 0.074 0.000 1.048 170 H CA 0.867 56.972 56.048 0.096 0.000 1.353 170 H CB 0.451 30.276 29.762 0.105 0.000 1.414 170 H HN 0.325 nan 8.280 nan 0.000 0.536 171 I N 0.576 121.280 120.570 0.224 0.000 2.193 171 I HA -0.230 3.941 4.170 0.001 0.000 0.240 171 I C 2.040 178.251 176.117 0.156 0.000 1.084 171 I CA 1.125 62.513 61.300 0.147 0.000 1.365 171 I CB -0.072 37.996 38.000 0.113 0.000 1.064 171 I HN 0.200 nan 8.210 nan 0.000 0.410 172 I N 0.562 121.263 120.570 0.218 0.000 2.286 172 I HA -0.275 3.896 4.170 0.001 0.000 0.248 172 I C 2.546 178.858 176.117 0.324 0.000 1.115 172 I CA 1.404 62.896 61.300 0.319 0.000 1.392 172 I CB -0.305 37.966 38.000 0.452 0.000 1.065 172 I HN 0.270 nan 8.210 nan 0.000 0.418 173 E N 1.293 121.597 120.200 0.173 0.000 2.072 173 E HA -0.176 4.175 4.350 0.001 0.000 0.190 173 E C 2.284 178.926 176.600 0.070 0.000 0.982 173 E CA 1.127 57.560 56.400 0.054 0.000 0.803 173 E CB -0.034 29.601 29.700 -0.108 0.000 0.755 173 E HN 0.438 nan 8.360 nan 0.000 0.453 174 A N 0.057 122.916 122.820 0.065 0.000 2.019 174 A HA -0.151 4.169 4.320 0.001 0.000 0.219 174 A C 2.293 179.919 177.584 0.069 0.000 1.164 174 A CA 1.866 53.928 52.037 0.042 0.000 0.644 174 A CB -0.775 18.247 19.000 0.037 0.000 0.805 174 A HN 0.335 nan 8.150 nan 0.000 0.449 175 T N -1.156 113.454 114.554 0.093 0.000 2.857 175 T HA -0.040 4.311 4.350 0.001 0.000 0.266 175 T C 1.469 176.220 174.700 0.085 0.000 1.048 175 T CA 1.295 63.416 62.100 0.035 0.000 1.139 175 T CB -0.358 68.500 68.868 -0.018 0.000 0.874 175 T HN 0.449 nan 8.240 nan 0.000 0.455 176 F N 1.270 121.316 119.950 0.161 0.000 2.367 176 F HA 0.144 4.672 4.527 0.001 0.000 0.298 176 F C 2.359 178.236 175.800 0.128 0.000 1.094 176 F CA 0.719 58.853 58.000 0.224 0.000 1.409 176 F CB -0.049 38.999 39.000 0.079 0.000 1.064 176 F HN 0.001 nan 8.300 nan 0.000 0.528 177 K N -0.161 120.309 120.400 0.116 0.000 2.057 177 K HA -0.090 4.231 4.320 0.001 0.000 0.206 177 K C 2.238 178.899 176.600 0.101 0.000 1.050 177 K CA 1.167 57.384 56.287 -0.117 0.000 0.935 177 K CB -0.310 32.003 32.500 -0.311 0.000 0.715 177 K HN 0.203 nan 8.250 nan 0.000 0.439 178 A N 0.702 123.630 122.820 0.181 0.000 1.930 178 A HA -0.107 4.213 4.320 0.001 0.000 0.215 178 A C 1.911 179.640 177.584 0.243 0.000 1.176 178 A CA 0.720 52.922 52.037 0.274 0.000 0.632 178 A CB -0.508 18.616 19.000 0.208 0.000 0.819 178 A HN 0.336 nan 8.150 nan 0.000 0.445 179 F N 1.374 121.372 119.950 0.080 0.000 2.102 179 F HA -0.057 4.471 4.527 0.001 0.000 0.298 179 F C 2.433 178.339 175.800 0.176 0.000 1.105 179 F CA 1.157 59.208 58.000 0.084 0.000 1.239 179 F CB -0.644 38.399 39.000 0.072 0.000 0.991 179 F HN 0.230 nan 8.300 nan 0.000 0.474 180 A N 0.948 123.806 122.820 0.063 0.000 1.902 180 A HA -0.159 4.161 4.320 0.001 0.000 0.217 180 A C 2.368 179.919 177.584 -0.054 0.000 1.181 180 A CA 1.538 53.598 52.037 0.038 0.000 0.623 180 A CB -0.689 18.430 19.000 0.198 0.000 0.818 180 A HN 0.437 nan 8.150 nan 0.000 0.443 181 R N -0.674 119.785 120.500 -0.069 0.000 2.148 181 R HA -0.008 4.333 4.340 0.001 0.000 0.227 181 R C 2.259 178.428 176.300 -0.218 0.000 1.103 181 R CA 1.071 57.021 56.100 -0.249 0.000 0.983 181 R CB -0.351 29.643 30.300 -0.510 0.000 0.874 181 R HN 0.536 nan 8.270 nan 0.000 0.451 182 A N 0.973 123.748 122.820 -0.076 0.000 1.935 182 A HA 0.009 4.329 4.320 0.001 0.000 0.214 182 A C 2.115 179.674 177.584 -0.042 0.000 1.178 182 A CA 0.321 52.354 52.037 -0.006 0.000 0.640 182 A CB -0.269 18.779 19.000 0.079 0.000 0.825 182 A HN 0.164 nan 8.150 nan 0.000 0.447 183 L N -0.604 120.542 121.223 -0.128 0.000 2.046 183 L HA -0.171 4.170 4.340 0.001 0.000 0.208 183 L C 2.786 179.730 176.870 0.122 0.000 1.077 183 L CA 1.717 56.511 54.840 -0.076 0.000 0.747 183 L CB -0.358 41.564 42.059 -0.228 0.000 0.896 183 L HN 0.516 nan 8.230 nan 0.000 0.432 184 R N -0.296 120.280 120.500 0.127 0.000 2.083 184 R HA -0.257 4.084 4.340 0.001 0.000 0.237 184 R C 2.250 178.553 176.300 0.005 0.000 1.137 184 R CA 1.985 58.104 56.100 0.031 0.000 0.951 184 R CB -0.243 29.931 30.300 -0.209 0.000 0.851 184 R HN 0.432 nan 8.270 nan 0.000 0.434 185 Q N -0.628 119.156 119.800 -0.026 0.000 2.096 185 Q HA -0.164 4.176 4.340 0.001 0.000 0.204 185 Q C 1.899 177.922 176.000 0.038 0.000 0.982 185 Q CA 2.045 57.848 55.803 -0.000 0.000 0.850 185 Q CB -0.092 28.656 28.738 0.015 0.000 0.901 185 Q HN 0.512 nan 8.270 nan 0.000 0.422 186 A N -0.298 122.548 122.820 0.044 0.000 2.119 186 A HA -0.078 4.242 4.320 0.001 0.000 0.216 186 A C 1.973 179.573 177.584 0.027 0.000 1.152 186 A CA 1.397 53.458 52.037 0.040 0.000 0.708 186 A CB -0.269 18.740 19.000 0.016 0.000 0.805 186 A HN 0.539 nan 8.150 nan 0.000 0.460 187 T N -2.526 112.056 114.554 0.046 0.000 3.051 187 T HA 0.154 4.505 4.350 0.001 0.000 0.255 187 T C 0.627 175.356 174.700 0.049 0.000 1.085 187 T CA 0.059 62.189 62.100 0.050 0.000 1.109 187 T CB -0.098 68.828 68.868 0.098 0.000 0.921 187 T HN 0.486 nan 8.240 nan 0.000 0.488 188 E N 2.595 122.821 120.200 0.044 0.000 2.392 188 E HA 0.294 4.644 4.350 0.001 0.000 0.259 188 E C 0.040 176.657 176.600 0.027 0.000 1.108 188 E CA -0.224 56.194 56.400 0.029 0.000 0.916 188 E CB 0.668 30.376 29.700 0.013 0.000 0.989 188 E HN 0.486 nan 8.360 nan 0.000 0.432 189 T N -0.616 113.951 114.554 0.022 0.000 2.869 189 T HA 0.124 4.474 4.350 0.001 0.000 0.295 189 T C -0.220 174.494 174.700 0.024 0.000 0.987 189 T CA -1.066 61.047 62.100 0.022 0.000 1.109 189 T CB 1.197 70.075 68.868 0.017 0.000 0.932 189 T HN 0.285 nan 8.240 nan 0.000 0.518 190 D N 3.066 123.484 120.400 0.029 0.000 2.225 190 D HA 0.310 4.950 4.640 0.001 0.000 0.248 190 D C -2.308 174.007 176.300 0.024 0.000 1.096 190 D CA -2.352 51.667 54.000 0.032 0.000 0.863 190 D CB 1.111 41.938 40.800 0.045 0.000 1.156 190 D HN 0.307 nan 8.370 nan 0.000 0.450 191 P HA 0.295 nan 4.420 nan 0.000 0.260 191 P C -0.138 177.172 177.300 0.017 0.000 1.651 191 P CA -0.119 62.990 63.100 0.016 0.000 1.139 191 P CB -0.108 31.600 31.700 0.012 0.000 1.756 192 R N 0.000 120.511 120.500 0.019 0.000 2.786 192 R HA 0.000 4.341 4.340 0.001 0.000 0.208 192 R CA 0.000 56.112 56.100 0.020 0.000 0.921 192 R CB 0.000 30.315 30.300 0.025 0.000 0.687 192 R HN 0.000 nan 8.270 nan 0.000 0.535