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 3c5y_1_L DATA FIRST_RESID 0 DATA SEQUENCE GXKIALIIEN SQAAKNAVVH EALTTVAEPL GHKVFNYGXY TAEDKASLTY DATA SEQUENCE VXNGLLAGIL LNSGAADFVV TGXGTGXGSX LAANAXPGVF CGLVIDPTDA DATA SEQUENCE FLFGQINDGN AISXPYSKGF GWAAELNLQD VYRKLFDGER GLGYPRERAE DATA SEQUENCE IXRKNRGILR ELKDASCRDX LTVLKTVDQD LLRAAIAGEK FAELFYPNCK DATA SEQUENCE DDAIANYLRS LDA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 175.041 174.900 0.236 0.000 0.946 0 G CA 0.000 45.155 45.100 0.091 0.000 0.502 3 I N 2.490 123.200 120.570 0.233 0.000 2.362 3 I HA 0.465 4.635 4.170 0.000 0.000 0.289 3 I C 0.019 176.309 176.117 0.288 0.000 0.994 3 I CA -0.686 60.692 61.300 0.130 0.000 1.158 3 I CB 1.778 39.645 38.000 -0.222 0.000 1.315 3 I HN 0.588 nan 8.210 nan 0.000 0.451 4 A N 6.767 129.764 122.820 0.295 0.000 2.312 4 A HA 0.789 5.109 4.320 0.000 0.000 0.326 4 A C -1.011 176.733 177.584 0.267 0.000 1.172 4 A CA -0.471 51.781 52.037 0.358 0.000 0.821 4 A CB 1.264 20.426 19.000 0.270 0.000 1.166 4 A HN 0.622 nan 8.150 nan 0.000 0.493 5 L N 2.767 124.156 121.223 0.277 0.000 2.341 5 L HA 0.793 5.133 4.340 0.000 0.000 0.278 5 L C -1.061 175.908 176.870 0.164 0.000 1.005 5 L CA -0.227 54.726 54.840 0.188 0.000 0.818 5 L CB 1.086 43.226 42.059 0.135 0.000 1.259 5 L HN 0.577 nan 8.230 nan 0.000 0.418 6 I N 6.231 126.868 120.570 0.112 0.000 2.512 6 I HA 0.461 4.631 4.170 0.000 0.000 0.287 6 I C -1.122 175.027 176.117 0.054 0.000 1.069 6 I CA -0.488 60.849 61.300 0.062 0.000 1.056 6 I CB 1.899 39.921 38.000 0.037 0.000 1.229 6 I HN 0.365 nan 8.210 nan 0.000 0.429 7 I N 5.151 125.719 120.570 -0.002 0.000 2.498 7 I HA 0.334 4.504 4.170 0.000 0.000 0.290 7 I C -0.041 176.070 176.117 -0.010 0.000 1.032 7 I CA -0.654 60.648 61.300 0.003 0.000 1.073 7 I CB 1.933 39.891 38.000 -0.070 0.000 1.251 7 I HN 0.599 nan 8.210 nan 0.000 0.426 8 E N 4.420 124.641 120.200 0.036 0.000 2.330 8 E HA 0.222 4.572 4.350 0.000 0.000 0.256 8 E C 0.666 177.277 176.600 0.018 0.000 1.146 8 E CA -0.478 55.939 56.400 0.029 0.000 0.945 8 E CB 0.317 30.060 29.700 0.072 0.000 1.182 8 E HN 0.575 nan 8.360 nan 0.000 0.480 9 N N 0.055 118.765 118.700 0.018 0.000 2.188 9 N HA -0.250 4.490 4.740 0.000 0.000 0.184 9 N C 1.358 176.879 175.510 0.019 0.000 1.018 9 N CA 1.698 54.754 53.050 0.010 0.000 0.858 9 N CB -0.438 38.053 38.487 0.006 0.000 0.989 9 N HN 0.456 nan 8.380 nan 0.000 0.426 10 S N -1.339 114.383 115.700 0.036 0.000 2.442 10 S HA -0.091 4.379 4.470 0.000 0.000 0.236 10 S C 1.254 175.867 174.600 0.022 0.000 1.007 10 S CA 0.648 58.867 58.200 0.033 0.000 0.965 10 S CB -0.165 63.061 63.200 0.043 0.000 0.773 10 S HN 0.351 nan 8.310 nan 0.000 0.504 11 Q N -0.203 119.609 119.800 0.021 0.000 2.135 11 Q HA 0.508 4.848 4.340 0.000 0.000 0.222 11 Q C 1.599 177.574 176.000 -0.042 0.000 0.808 11 Q CA 0.517 56.317 55.803 -0.006 0.000 1.049 11 Q CB 0.335 29.097 28.738 0.040 0.000 1.168 11 Q HN 0.593 nan 8.270 nan 0.000 0.483 12 A N 1.119 123.924 122.820 -0.024 0.000 1.940 12 A HA -0.107 4.213 4.320 0.000 0.000 0.219 12 A C 2.141 179.712 177.584 -0.022 0.000 1.176 12 A CA 1.844 53.862 52.037 -0.031 0.000 0.631 12 A CB -0.295 18.696 19.000 -0.014 0.000 0.814 12 A HN 0.343 nan 8.150 nan 0.000 0.446 13 A N -0.700 122.114 122.820 -0.010 0.000 2.121 13 A HA -0.052 4.268 4.320 0.000 0.000 0.218 13 A C 1.886 179.469 177.584 -0.001 0.000 1.154 13 A CA 1.414 53.456 52.037 0.008 0.000 0.679 13 A CB -0.271 18.740 19.000 0.019 0.000 0.795 13 A HN 0.542 nan 8.150 nan 0.000 0.458 14 K N -0.167 120.203 120.400 -0.050 0.000 2.374 14 K HA 0.030 4.350 4.320 0.000 0.000 0.196 14 K C 1.445 177.981 176.600 -0.107 0.000 1.023 14 K CA 0.123 56.357 56.287 -0.088 0.000 1.103 14 K CB -0.025 32.344 32.500 -0.219 0.000 0.848 14 K HN 0.499 nan 8.250 nan 0.000 0.528 15 N N 2.140 120.794 118.700 -0.076 0.000 2.104 15 N HA -0.197 4.543 4.740 0.000 0.000 0.190 15 N C 1.613 177.155 175.510 0.053 0.000 1.024 15 N CA 1.589 54.607 53.050 -0.053 0.000 0.853 15 N CB 0.097 38.554 38.487 -0.050 0.000 1.008 15 N HN 0.174 nan 8.380 nan 0.000 0.424 16 A N 0.802 123.674 122.820 0.086 0.000 1.902 16 A HA -0.046 4.274 4.320 0.000 0.000 0.217 16 A C 2.603 180.264 177.584 0.128 0.000 1.181 16 A CA 1.434 53.556 52.037 0.142 0.000 0.623 16 A CB -0.789 18.277 19.000 0.110 0.000 0.818 16 A HN 0.196 nan 8.150 nan 0.000 0.443 17 V N -0.387 119.584 119.914 0.095 0.000 2.358 17 V HA -0.206 3.914 4.120 0.000 0.000 0.246 17 V C 2.563 178.739 176.094 0.137 0.000 1.047 17 V CA 1.951 64.320 62.300 0.114 0.000 1.035 17 V CB -0.576 31.335 31.823 0.147 0.000 0.658 17 V HN 0.378 nan 8.190 nan 0.000 0.452 18 V N -0.375 119.593 119.914 0.091 0.000 2.427 18 V HA -0.267 3.853 4.120 0.000 0.000 0.248 18 V C 2.337 178.557 176.094 0.211 0.000 1.051 18 V CA 2.283 64.657 62.300 0.123 0.000 1.048 18 V CB -0.920 30.835 31.823 -0.114 0.000 0.666 18 V HN 0.698 nan 8.190 nan 0.000 0.456 19 H N 0.054 119.162 119.070 0.063 0.000 2.357 19 H HA -0.194 4.362 4.556 0.000 0.000 0.301 19 H C 2.439 177.808 175.328 0.067 0.000 1.082 19 H CA 1.831 57.915 56.048 0.059 0.000 1.342 19 H CB 0.370 30.166 29.762 0.057 0.000 1.389 19 H HN 0.584 nan 8.280 nan 0.000 0.511 20 E N 0.416 120.616 120.200 -0.000 0.000 2.038 20 E HA -0.173 4.177 4.350 0.000 0.000 0.195 20 E C 2.397 179.013 176.600 0.027 0.000 1.000 20 E CA 1.148 57.517 56.400 -0.051 0.000 0.803 20 E CB -0.173 29.537 29.700 0.017 0.000 0.750 20 E HN 0.518 nan 8.360 nan 0.000 0.448 21 A N 0.884 123.787 122.820 0.138 0.000 1.908 21 A HA -0.193 4.127 4.320 0.000 0.000 0.218 21 A C 2.146 179.930 177.584 0.333 0.000 1.181 21 A CA 1.504 53.688 52.037 0.245 0.000 0.627 21 A CB -0.703 18.491 19.000 0.324 0.000 0.818 21 A HN 0.405 nan 8.150 nan 0.000 0.445 22 L N 0.380 121.752 121.223 0.247 0.000 2.027 22 L HA -0.110 4.230 4.340 0.000 0.000 0.206 22 L C 2.785 179.632 176.870 -0.039 0.000 1.074 22 L CA 3.021 57.844 54.840 -0.027 0.000 0.745 22 L CB -1.108 40.869 42.059 -0.136 0.000 0.898 22 L HN 0.574 nan 8.230 nan 0.000 0.433 23 T N -5.088 109.421 114.554 -0.075 0.000 2.821 23 T HA -0.150 4.200 4.350 0.000 0.000 0.267 23 T C 1.783 176.462 174.700 -0.036 0.000 1.046 23 T CA 1.594 63.632 62.100 -0.104 0.000 1.139 23 T CB -1.156 67.576 68.868 -0.226 0.000 0.871 23 T HN 0.330 nan 8.240 nan 0.000 0.454 24 T N 1.610 116.163 114.554 -0.001 0.000 2.759 24 T HA -0.045 4.305 4.350 0.000 0.000 0.269 24 T C 2.021 176.762 174.700 0.069 0.000 1.042 24 T CA 1.317 63.434 62.100 0.030 0.000 1.140 24 T CB -0.457 68.439 68.868 0.048 0.000 0.864 24 T HN 0.276 nan 8.240 nan 0.000 0.455 25 V N 0.682 120.673 119.914 0.128 0.000 2.575 25 V HA 0.137 4.257 4.120 0.000 0.000 0.242 25 V C 2.697 178.886 176.094 0.157 0.000 1.045 25 V CA 1.169 63.574 62.300 0.175 0.000 1.065 25 V CB -0.727 31.284 31.823 0.313 0.000 0.717 25 V HN 0.471 nan 8.190 nan 0.000 0.467 26 A N -0.169 122.715 122.820 0.106 0.000 1.872 26 A HA -0.164 4.156 4.320 0.000 0.000 0.214 26 A C 2.111 179.740 177.584 0.075 0.000 1.187 26 A CA 1.539 53.632 52.037 0.093 0.000 0.614 26 A CB -0.418 18.515 19.000 -0.111 0.000 0.826 26 A HN 0.557 nan 8.150 nan 0.000 0.442 27 E N -0.389 119.816 120.200 0.008 0.000 2.085 27 E HA -0.159 4.191 4.350 0.000 0.000 0.194 27 E C -0.654 175.927 176.600 -0.032 0.000 0.994 27 E CA 1.520 57.904 56.400 -0.026 0.000 0.801 27 E CB -0.911 28.761 29.700 -0.046 0.000 0.743 27 E HN 0.468 nan 8.360 nan 0.000 0.453 28 P HA -0.105 nan 4.420 nan 0.000 0.226 28 P C 0.942 178.220 177.300 -0.038 0.000 1.153 28 P CA 0.991 64.081 63.100 -0.017 0.000 0.777 28 P CB 0.080 31.784 31.700 0.007 0.000 0.794 29 L N -2.463 118.734 121.223 -0.045 0.000 2.558 29 L HA 0.241 4.581 4.340 0.000 0.000 0.225 29 L C 1.289 177.953 176.870 -0.344 0.000 1.128 29 L CA 0.652 55.418 54.840 -0.125 0.000 0.868 29 L CB -0.719 41.339 42.059 -0.003 0.000 1.006 29 L HN 0.101 nan 8.230 nan 0.000 0.454 30 G N -0.544 108.099 108.800 -0.261 0.000 2.140 30 G HA2 -0.194 3.766 3.960 0.000 0.000 0.211 30 G HA3 -0.194 3.766 3.960 0.000 0.000 0.211 30 G C 0.012 174.743 174.900 -0.281 0.000 1.013 30 G CA -0.503 44.449 45.100 -0.247 0.000 0.705 30 G HN 0.354 nan 8.290 nan 0.000 0.508 31 H N -0.463 118.572 119.070 -0.059 0.000 2.525 31 H HA 0.677 5.233 4.556 0.000 0.000 0.340 31 H C -0.120 175.148 175.328 -0.099 0.000 1.168 31 H CA -0.312 55.686 56.048 -0.083 0.000 1.247 31 H CB 1.658 31.320 29.762 -0.168 0.000 1.568 31 H HN 0.015 nan 8.280 nan 0.000 0.536 32 K N 1.048 121.484 120.400 0.060 0.000 2.206 32 K HA 0.369 4.689 4.320 0.000 0.000 0.264 32 K C -0.948 175.548 176.600 -0.173 0.000 0.967 32 K CA -0.628 55.591 56.287 -0.113 0.000 0.844 32 K CB 1.622 34.054 32.500 -0.112 0.000 1.099 32 K HN 0.228 nan 8.250 nan 0.000 0.441 33 V N 4.728 124.462 119.914 -0.300 0.000 2.384 33 V HA 0.478 4.598 4.120 0.000 0.000 0.287 33 V C -0.929 174.978 176.094 -0.313 0.000 1.020 33 V CA -0.773 61.434 62.300 -0.156 0.000 0.850 33 V CB 0.620 32.426 31.823 -0.029 0.000 0.987 33 V HN 0.509 nan 8.190 nan 0.000 0.436 34 F N 3.241 123.227 119.950 0.060 0.000 2.375 34 F HA 0.452 4.979 4.527 0.000 0.000 0.361 34 F C 0.417 176.218 175.800 0.003 0.000 1.117 34 F CA -0.673 57.325 58.000 -0.004 0.000 1.037 34 F CB 1.182 40.193 39.000 0.018 0.000 1.192 34 F HN 0.412 nan 8.300 nan 0.000 0.452 35 N N 2.884 121.586 118.700 0.003 0.000 2.462 35 N HA 0.122 4.862 4.740 0.000 0.000 0.242 35 N C -0.258 175.278 175.510 0.044 0.000 1.010 35 N CA -0.198 52.821 53.050 -0.052 0.000 0.939 35 N CB 0.275 38.514 38.487 -0.414 0.000 1.127 35 N HN 0.486 nan 8.380 nan 0.000 0.509 36 Y N 2.338 122.661 120.300 0.039 0.000 2.466 36 Y HA 0.282 4.832 4.550 0.000 0.000 0.272 36 Y C 1.670 177.423 175.900 -0.245 0.000 1.169 36 Y CA 0.634 58.758 58.100 0.041 0.000 1.285 36 Y CB -0.066 38.438 38.460 0.074 0.000 1.078 36 Y HN 0.747 nan 8.280 nan 0.000 0.523 40 T N -2.286 112.344 114.554 0.127 0.000 2.792 40 T HA 0.722 5.072 4.350 0.000 0.000 0.303 40 T C 0.697 175.424 174.700 0.045 0.000 1.310 40 T CA -0.238 61.908 62.100 0.078 0.000 1.007 40 T CB 1.735 70.653 68.868 0.083 0.000 1.335 40 T HN 0.237 nan 8.240 nan 0.000 0.504 41 A N -0.006 122.835 122.820 0.034 0.000 2.121 41 A HA 0.135 4.455 4.320 0.000 0.000 0.218 41 A C 1.470 179.070 177.584 0.026 0.000 1.154 41 A CA 1.231 53.282 52.037 0.024 0.000 0.679 41 A CB -0.789 18.224 19.000 0.022 0.000 0.795 41 A HN 0.839 nan 8.150 nan 0.000 0.458 42 E N 0.647 120.868 120.200 0.036 0.000 2.476 42 E HA 0.114 4.464 4.350 0.000 0.000 0.196 42 E C -0.763 175.862 176.600 0.042 0.000 1.029 42 E CA -0.265 56.155 56.400 0.034 0.000 0.896 42 E CB 0.080 29.800 29.700 0.033 0.000 1.012 42 E HN 0.400 nan 8.360 nan 0.000 0.475 43 D N 0.726 121.159 120.400 0.054 0.000 2.488 43 D HA -0.060 4.580 4.640 0.000 0.000 0.238 43 D C 1.086 177.413 176.300 0.045 0.000 1.138 43 D CA 0.135 54.177 54.000 0.070 0.000 0.873 43 D CB 1.057 41.906 40.800 0.081 0.000 1.183 43 D HN -0.220 nan 8.370 nan 0.000 0.458 44 K N 1.243 121.671 120.400 0.046 0.000 2.097 44 K HA 0.037 4.357 4.320 0.000 0.000 0.205 44 K C 1.000 177.613 176.600 0.021 0.000 1.050 44 K CA 0.995 57.300 56.287 0.029 0.000 0.938 44 K CB -0.076 32.440 32.500 0.027 0.000 0.718 44 K HN 0.576 nan 8.250 nan 0.000 0.442 45 A N 1.544 124.383 122.820 0.032 0.000 2.527 45 A HA 0.433 4.753 4.320 0.000 0.000 0.313 45 A C 0.169 177.754 177.584 0.001 0.000 1.410 45 A CA -0.143 51.903 52.037 0.015 0.000 1.060 45 A CB 0.025 19.041 19.000 0.028 0.000 1.137 45 A HN 0.214 nan 8.150 nan 0.000 0.542 46 S N 2.382 118.075 115.700 -0.011 0.000 2.562 46 S HA 0.679 5.149 4.470 0.000 0.000 0.275 46 S C -0.298 174.281 174.600 -0.035 0.000 1.281 46 S CA -0.404 57.785 58.200 -0.019 0.000 1.045 46 S CB 0.170 63.361 63.200 -0.015 0.000 0.962 46 S HN 0.569 nan 8.310 nan 0.000 0.503 47 L N 3.638 124.839 121.223 -0.037 0.000 2.362 47 L HA 0.533 4.873 4.340 0.000 0.000 0.271 47 L C 0.476 177.324 176.870 -0.037 0.000 1.002 47 L CA -0.837 53.976 54.840 -0.045 0.000 0.818 47 L CB 2.331 44.363 42.059 -0.044 0.000 1.298 47 L HN 0.756 nan 8.230 nan 0.000 0.420 48 T N -2.646 111.869 114.554 -0.065 0.000 2.936 48 T HA 0.249 4.599 4.350 0.000 0.000 0.282 48 T C 0.959 175.626 174.700 -0.054 0.000 1.003 48 T CA -0.504 61.546 62.100 -0.083 0.000 1.005 48 T CB 0.940 69.680 68.868 -0.213 0.000 1.097 48 T HN 0.555 nan 8.240 nan 0.000 0.532 49 Y N 0.597 120.882 120.300 -0.025 0.000 2.403 49 Y HA 0.252 4.802 4.550 0.000 0.000 0.291 49 Y C 0.673 176.552 175.900 -0.035 0.000 1.143 49 Y CA -0.281 57.804 58.100 -0.025 0.000 1.257 49 Y CB -1.306 37.140 38.460 -0.023 0.000 0.984 49 Y HN 0.328 nan 8.280 nan 0.000 0.550 53 G N 1.372 110.164 108.800 -0.013 0.000 2.402 53 G HA2 -0.133 3.827 3.960 0.000 0.000 0.216 53 G HA3 -0.133 3.827 3.960 0.000 0.000 0.216 53 G C 1.485 176.349 174.900 -0.060 0.000 1.162 53 G CA 1.130 46.213 45.100 -0.029 0.000 0.777 53 G HN 0.190 nan 8.290 nan 0.000 0.539 54 L N 0.174 121.355 121.223 -0.070 0.000 2.017 54 L HA 0.050 4.390 4.340 0.000 0.000 0.208 54 L C 2.531 179.341 176.870 -0.101 0.000 1.073 54 L CA 1.556 56.345 54.840 -0.085 0.000 0.745 54 L CB -0.583 41.420 42.059 -0.093 0.000 0.894 54 L HN 0.190 nan 8.230 nan 0.000 0.432 55 L N -0.028 121.127 121.223 -0.113 0.000 2.017 55 L HA -0.083 4.257 4.340 0.000 0.000 0.208 55 L C 2.550 179.337 176.870 -0.138 0.000 1.073 55 L CA 2.103 56.858 54.840 -0.143 0.000 0.745 55 L CB -1.241 40.729 42.059 -0.148 0.000 0.894 55 L HN 0.299 nan 8.230 nan 0.000 0.432 56 A N -0.509 122.245 122.820 -0.109 0.000 1.917 56 A HA -0.161 4.159 4.320 0.000 0.000 0.219 56 A C 2.343 179.873 177.584 -0.089 0.000 1.182 56 A CA 1.807 53.786 52.037 -0.098 0.000 0.633 56 A CB -1.625 17.329 19.000 -0.075 0.000 0.819 56 A HN 0.555 nan 8.150 nan 0.000 0.448 57 G N -0.232 108.517 108.800 -0.085 0.000 2.402 57 G HA2 -0.155 3.805 3.960 0.000 0.000 0.216 57 G HA3 -0.155 3.805 3.960 0.000 0.000 0.216 57 G C 1.527 176.397 174.900 -0.050 0.000 1.162 57 G CA 1.043 46.099 45.100 -0.074 0.000 0.777 57 G HN 0.490 nan 8.290 nan 0.000 0.539 58 I N 0.373 120.907 120.570 -0.060 0.000 2.179 58 I HA -0.138 4.032 4.170 0.000 0.000 0.242 58 I C 2.698 178.839 176.117 0.040 0.000 1.088 58 I CA 0.779 62.062 61.300 -0.028 0.000 1.357 58 I CB -0.184 37.754 38.000 -0.103 0.000 1.051 58 I HN 0.135 nan 8.210 nan 0.000 0.409 59 L N -0.034 121.177 121.223 -0.021 0.000 2.056 59 L HA -0.191 4.149 4.340 0.000 0.000 0.207 59 L C 2.488 179.363 176.870 0.008 0.000 1.078 59 L CA 1.255 56.095 54.840 -0.001 0.000 0.749 59 L CB -0.509 41.465 42.059 -0.142 0.000 0.901 59 L HN 0.254 nan 8.230 nan 0.000 0.433 60 L N -0.510 120.704 121.223 -0.015 0.000 2.072 60 L HA -0.131 4.209 4.340 0.000 0.000 0.205 60 L C 2.322 179.200 176.870 0.012 0.000 1.079 60 L CA 0.953 55.790 54.840 -0.005 0.000 0.752 60 L CB -0.532 41.512 42.059 -0.025 0.000 0.906 60 L HN 0.327 nan 8.230 nan 0.000 0.436 61 N N -0.368 118.339 118.700 0.012 0.000 2.331 61 N HA -0.115 4.625 4.740 0.000 0.000 0.180 61 N C 2.000 177.532 175.510 0.037 0.000 1.019 61 N CA 1.578 54.641 53.050 0.021 0.000 0.881 61 N CB 0.072 38.565 38.487 0.010 0.000 0.972 61 N HN 0.355 nan 8.380 nan 0.000 0.435 62 S N -0.905 114.832 115.700 0.061 0.000 2.478 62 S HA 0.191 4.661 4.470 0.000 0.000 0.222 62 S C 1.508 176.106 174.600 -0.003 0.000 1.008 62 S CA 0.827 59.067 58.200 0.068 0.000 0.928 62 S CB 0.420 63.731 63.200 0.185 0.000 0.781 62 S HN 0.360 nan 8.310 nan 0.000 0.518 63 G N 0.747 109.543 108.800 -0.006 0.000 2.175 63 G HA2 -0.215 3.745 3.960 0.000 0.000 0.244 63 G HA3 -0.215 3.745 3.960 0.000 0.000 0.244 63 G C 1.000 175.849 174.900 -0.086 0.000 0.982 63 G CA 0.155 45.235 45.100 -0.034 0.000 0.641 63 G HN 1.220 nan 8.290 nan 0.000 0.527 64 A N -0.522 122.227 122.820 -0.118 0.000 2.070 64 A HA 0.594 4.914 4.320 0.000 0.000 0.220 64 A C 1.503 178.962 177.584 -0.207 0.000 1.159 64 A CA 2.236 54.143 52.037 -0.217 0.000 0.656 64 A CB -0.158 18.738 19.000 -0.174 0.000 0.800 64 A HN 2.265 nan 8.150 nan 0.000 0.453 65 A N -1.319 121.447 122.820 -0.090 0.000 2.515 65 A HA 0.572 4.892 4.320 0.000 0.000 0.298 65 A C -0.296 177.307 177.584 0.032 0.000 1.059 65 A CA -0.357 51.662 52.037 -0.031 0.000 0.698 65 A CB 0.907 19.910 19.000 0.005 0.000 1.289 65 A HN 0.060 nan 8.150 nan 0.000 0.404 66 D N -0.080 120.376 120.400 0.093 0.000 2.355 66 D HA 0.192 4.832 4.640 0.000 0.000 0.206 66 D C -0.799 175.636 176.300 0.226 0.000 1.010 66 D CA 1.429 55.511 54.000 0.136 0.000 0.875 66 D CB 0.463 41.352 40.800 0.149 0.000 0.966 66 D HN 0.367 nan 8.370 nan 0.000 0.512 67 F N 0.599 120.588 119.950 0.065 0.000 2.608 67 F HA 0.317 4.844 4.527 0.000 0.000 0.309 67 F C -1.391 174.473 175.800 0.106 0.000 1.103 67 F CA -0.866 57.201 58.000 0.112 0.000 0.954 67 F CB 1.753 40.839 39.000 0.143 0.000 1.267 67 F HN -0.433 nan 8.300 nan 0.000 0.444 68 V N 5.318 125.203 119.914 -0.049 0.000 2.495 68 V HA 0.568 4.688 4.120 0.000 0.000 0.298 68 V C -0.934 175.282 176.094 0.203 0.000 1.031 68 V CA -0.899 61.456 62.300 0.091 0.000 0.871 68 V CB 1.730 33.541 31.823 -0.019 0.000 0.988 68 V HN 0.540 nan 8.190 nan 0.000 0.432 69 V N 4.080 124.176 119.914 0.302 0.000 2.347 69 V HA 0.681 4.801 4.120 0.000 0.000 0.280 69 V C 0.221 176.466 176.094 0.252 0.000 1.021 69 V CA 0.153 62.656 62.300 0.339 0.000 0.847 69 V CB 1.399 33.440 31.823 0.362 0.000 0.990 69 V HN 1.058 nan 8.190 nan 0.000 0.444 70 T N 2.826 117.520 114.554 0.235 0.000 2.590 70 T HA 0.935 5.285 4.350 0.000 0.000 0.282 70 T C -0.261 174.593 174.700 0.257 0.000 0.989 70 T CA 0.193 62.424 62.100 0.219 0.000 1.091 70 T CB 1.801 70.736 68.868 0.112 0.000 1.460 70 T HN 1.364 nan 8.240 nan 0.000 0.499 74 T N -1.315 113.162 114.554 -0.129 0.000 2.971 74 T HA 0.508 4.858 4.350 0.000 0.000 0.252 74 T C 1.390 175.982 174.700 -0.180 0.000 1.022 74 T CA 1.343 63.363 62.100 -0.133 0.000 0.980 74 T CB 1.142 69.942 68.868 -0.114 0.000 1.044 74 T HN 2.059 nan 8.240 nan 0.000 0.501 81 A N 0.659 123.514 122.820 0.058 0.000 1.898 81 A HA 0.065 4.385 4.320 0.000 0.000 0.216 81 A C 2.272 179.850 177.584 -0.011 0.000 1.181 81 A CA 2.063 54.128 52.037 0.046 0.000 0.620 81 A CB -0.484 18.579 19.000 0.104 0.000 0.819 81 A HN 0.406 nan 8.150 nan 0.000 0.442 82 A N 0.101 122.909 122.820 -0.019 0.000 1.930 82 A HA -0.153 4.167 4.320 0.000 0.000 0.217 82 A C 1.823 179.352 177.584 -0.092 0.000 1.175 82 A CA 1.545 53.548 52.037 -0.057 0.000 0.627 82 A CB -0.537 18.431 19.000 -0.053 0.000 0.815 82 A HN 0.525 nan 8.150 nan 0.000 0.443 83 N N 0.250 118.903 118.700 -0.078 0.000 2.515 83 N HA 0.098 4.838 4.740 0.000 0.000 0.185 83 N C 0.830 176.274 175.510 -0.111 0.000 1.109 83 N CA 0.773 53.757 53.050 -0.109 0.000 0.903 83 N CB -0.314 38.137 38.487 -0.059 0.000 0.969 83 N HN 0.534 nan 8.380 nan 0.000 0.450 87 G N -0.222 108.464 108.800 -0.191 0.000 2.189 87 G HA2 -0.182 3.778 3.960 0.000 0.000 0.267 87 G HA3 -0.182 3.778 3.960 0.000 0.000 0.267 87 G C -0.152 174.611 174.900 -0.228 0.000 0.975 87 G CA 0.332 45.366 45.100 -0.110 0.000 0.644 87 G HN 0.711 nan 8.290 nan 0.000 0.537 88 V N 0.532 120.151 119.914 -0.491 0.000 2.398 88 V HA 0.712 4.832 4.120 0.000 0.000 0.286 88 V C -0.427 175.209 176.094 -0.763 0.000 1.026 88 V CA -0.642 61.411 62.300 -0.411 0.000 0.868 88 V CB 1.315 32.992 31.823 -0.243 0.000 0.982 88 V HN 0.209 nan 8.190 nan 0.000 0.443 89 F N 3.626 123.576 119.950 0.000 0.000 2.434 89 F HA 0.431 4.958 4.527 0.000 0.000 0.367 89 F C 0.115 175.982 175.800 0.112 0.000 1.093 89 F CA -0.390 57.639 58.000 0.047 0.000 1.085 89 F CB 1.319 40.341 39.000 0.038 0.000 1.322 89 F HN 0.467 nan 8.300 nan 0.000 0.452 90 C N 3.256 122.648 119.300 0.154 0.000 2.264 90 C HA 0.837 5.297 4.460 0.000 0.000 0.324 90 C C 0.828 175.827 174.990 0.015 0.000 1.267 90 C CA -0.300 58.759 59.018 0.067 0.000 1.618 90 C CB -0.716 27.004 27.740 -0.033 0.000 2.278 90 C HN 0.958 nan 8.230 nan 0.000 0.499 91 G N 4.480 113.146 108.800 -0.223 0.000 2.507 91 G HA2 0.507 4.467 3.960 0.000 0.000 0.271 91 G HA3 0.507 4.467 3.960 0.000 0.000 0.271 91 G C -0.998 173.686 174.900 -0.361 0.000 1.189 91 G CA -0.460 44.345 45.100 -0.493 0.000 0.859 91 G HN 0.794 nan 8.290 nan 0.000 0.542 92 L N 2.067 123.141 121.223 -0.248 0.000 2.264 92 L HA 0.554 4.894 4.340 0.000 0.000 0.287 92 L C -0.436 176.322 176.870 -0.186 0.000 1.039 92 L CA -0.451 54.279 54.840 -0.182 0.000 0.829 92 L CB 1.415 43.403 42.059 -0.118 0.000 1.211 92 L HN 0.190 nan 8.230 nan 0.000 0.427 93 V N 6.641 126.445 119.914 -0.184 0.000 2.417 93 V HA 0.378 4.498 4.120 0.000 0.000 0.291 93 V C 0.619 176.662 176.094 -0.085 0.000 1.024 93 V CA -0.484 61.734 62.300 -0.136 0.000 0.861 93 V CB 1.585 33.322 31.823 -0.144 0.000 0.985 93 V HN 0.671 nan 8.190 nan 0.000 0.436 94 I N 2.493 123.028 120.570 -0.059 0.000 2.962 94 I HA 0.199 4.369 4.170 0.000 0.000 0.246 94 I C 0.768 176.866 176.117 -0.031 0.000 1.091 94 I CA 0.821 62.097 61.300 -0.041 0.000 1.469 94 I CB -0.248 37.732 38.000 -0.034 0.000 1.324 94 I HN 0.828 nan 8.210 nan 0.000 0.461 95 D N 0.423 120.807 120.400 -0.026 0.000 2.525 95 D HA 0.302 4.942 4.640 0.000 0.000 0.249 95 D C -2.410 173.879 176.300 -0.018 0.000 1.072 95 D CA -1.862 52.122 54.000 -0.026 0.000 1.067 95 D CB 0.772 41.557 40.800 -0.023 0.000 1.282 95 D HN -0.208 nan 8.370 nan 0.000 0.587 96 P HA -0.021 nan 4.420 nan 0.000 0.219 96 P C 1.003 178.323 177.300 0.033 0.000 1.150 96 P CA 1.420 64.515 63.100 -0.007 0.000 0.814 96 P CB 0.113 31.796 31.700 -0.029 0.000 0.787 97 T N -0.637 113.925 114.554 0.013 0.000 2.777 97 T HA -0.128 4.222 4.350 0.000 0.000 0.266 97 T C 1.308 176.066 174.700 0.096 0.000 1.040 97 T CA 1.407 63.530 62.100 0.038 0.000 1.141 97 T CB -0.995 67.860 68.868 -0.022 0.000 0.868 97 T HN 0.127 nan 8.240 nan 0.000 0.444 98 D N 1.535 121.966 120.400 0.052 0.000 2.133 98 D HA -0.091 4.549 4.640 0.000 0.000 0.195 98 D C 2.339 178.699 176.300 0.099 0.000 0.997 98 D CA 1.422 55.455 54.000 0.055 0.000 0.840 98 D CB -0.406 40.400 40.800 0.011 0.000 0.947 98 D HN 0.425 nan 8.370 nan 0.000 0.452 99 A N 0.383 123.258 122.820 0.092 0.000 1.898 99 A HA -0.138 4.182 4.320 0.000 0.000 0.216 99 A C 2.101 179.783 177.584 0.162 0.000 1.181 99 A CA 0.962 53.071 52.037 0.119 0.000 0.620 99 A CB -0.934 18.095 19.000 0.048 0.000 0.819 99 A HN 0.253 nan 8.150 nan 0.000 0.442 100 F N 0.747 120.706 119.950 0.014 0.000 2.095 100 F HA -0.157 4.370 4.527 0.000 0.000 0.298 100 F C 1.846 177.653 175.800 0.012 0.000 1.104 100 F CA 1.857 59.853 58.000 -0.007 0.000 1.232 100 F CB -0.335 38.631 39.000 -0.057 0.000 0.987 100 F HN 0.134 nan 8.300 nan 0.000 0.475 101 L N -1.096 120.076 121.223 -0.085 0.000 2.093 101 L HA -0.170 4.170 4.340 0.000 0.000 0.208 101 L C 2.427 179.261 176.870 -0.059 0.000 1.085 101 L CA 1.122 55.870 54.840 -0.153 0.000 0.755 101 L CB -0.885 41.177 42.059 0.006 0.000 0.904 101 L HN 0.237 nan 8.230 nan 0.000 0.435 102 F N 1.224 121.122 119.950 -0.086 0.000 2.095 102 F HA -0.163 4.364 4.527 0.000 0.000 0.298 102 F C 2.229 177.995 175.800 -0.056 0.000 1.104 102 F CA 1.675 59.653 58.000 -0.036 0.000 1.232 102 F CB -0.779 38.231 39.000 0.016 0.000 0.987 102 F HN -0.020 nan 8.300 nan 0.000 0.475 103 G N -0.779 107.946 108.800 -0.124 0.000 2.432 103 G HA2 -0.184 3.776 3.960 0.000 0.000 0.219 103 G HA3 -0.184 3.776 3.960 0.000 0.000 0.219 103 G C 1.424 176.162 174.900 -0.270 0.000 1.135 103 G CA 0.673 45.641 45.100 -0.220 0.000 0.767 103 G HN 0.381 nan 8.290 nan 0.000 0.550 104 Q N -0.429 119.170 119.800 -0.335 0.000 2.339 104 Q HA 0.262 4.602 4.340 0.000 0.000 0.205 104 Q C 2.519 178.406 176.000 -0.189 0.000 0.925 104 Q CA 0.367 55.993 55.803 -0.296 0.000 0.898 104 Q CB 0.330 28.793 28.738 -0.458 0.000 1.013 104 Q HN 0.564 nan 8.270 nan 0.000 0.504 105 I N -0.052 120.414 120.570 -0.175 0.000 2.810 105 I HA -0.071 4.099 4.170 0.000 0.000 0.262 105 I C 0.847 176.875 176.117 -0.147 0.000 1.131 105 I CA 0.725 61.962 61.300 -0.105 0.000 1.453 105 I CB 0.142 38.121 38.000 -0.036 0.000 1.161 105 I HN 0.117 nan 8.210 nan 0.000 0.444 106 N N -0.379 118.182 118.700 -0.232 0.000 2.414 106 N HA -0.058 4.682 4.740 0.000 0.000 0.177 106 N C 0.014 175.263 175.510 -0.434 0.000 1.062 106 N CA 0.080 52.951 53.050 -0.299 0.000 0.890 106 N CB 0.264 38.601 38.487 -0.250 0.000 1.070 106 N HN 0.022 nan 8.380 nan 0.000 0.454 107 D N 0.717 120.795 120.400 -0.536 0.000 2.692 107 D HA -0.133 4.507 4.640 0.000 0.000 0.233 107 D C 0.310 176.395 176.300 -0.359 0.000 1.172 107 D CA 0.858 54.615 54.000 -0.406 0.000 0.636 107 D CB -1.220 39.449 40.800 -0.218 0.000 1.028 107 D HN 0.388 nan 8.370 nan 0.000 0.419 108 G N 0.482 108.907 108.800 -0.626 0.000 2.588 108 G HA2 0.292 4.252 3.960 0.000 0.000 0.278 108 G HA3 0.292 4.252 3.960 0.000 0.000 0.278 108 G C 1.003 175.956 174.900 0.088 0.000 1.307 108 G CA 0.046 45.081 45.100 -0.107 0.000 1.016 108 G HN 0.382 nan 8.290 nan 0.000 0.503 109 N N -1.463 117.271 118.700 0.057 0.000 2.200 109 N HA 0.446 5.186 4.740 0.000 0.000 0.224 109 N C -0.136 174.888 175.510 -0.810 0.000 1.179 109 N CA 0.256 53.158 53.050 -0.246 0.000 0.877 109 N CB 0.929 39.413 38.487 -0.005 0.000 1.072 109 N HN 0.701 nan 8.380 nan 0.000 0.519 110 A N 0.382 122.838 122.820 -0.606 0.000 2.604 110 A HA 0.687 5.007 4.320 0.000 0.000 0.295 110 A C -1.391 176.079 177.584 -0.189 0.000 1.067 110 A CA -0.981 50.735 52.037 -0.535 0.000 0.683 110 A CB 0.943 19.808 19.000 -0.223 0.000 1.281 110 A HN 0.364 nan 8.150 nan 0.000 0.407 111 I N -1.226 119.313 120.570 -0.051 0.000 2.730 111 I HA 0.896 5.066 4.170 0.000 0.000 0.298 111 I C -0.359 175.767 176.117 0.015 0.000 1.089 111 I CA -0.503 60.778 61.300 -0.032 0.000 1.041 111 I CB 2.162 40.210 38.000 0.080 0.000 1.235 111 I HN 0.581 nan 8.210 nan 0.000 0.423 115 Y N -0.741 119.473 120.300 -0.145 0.000 2.481 115 Y HA 0.304 4.854 4.550 0.000 0.000 0.247 115 Y C 1.882 177.530 175.900 -0.421 0.000 1.151 115 Y CA 0.201 57.987 58.100 -0.523 0.000 1.238 115 Y CB 0.747 38.879 38.460 -0.548 0.000 1.179 115 Y HN 0.240 nan 8.280 nan 0.000 0.524 116 S N -0.952 114.742 115.700 -0.011 0.000 2.979 116 S HA 0.085 4.555 4.470 0.000 0.000 0.243 116 S C 0.594 175.260 174.600 0.111 0.000 1.036 116 S CA -0.394 57.844 58.200 0.063 0.000 0.846 116 S CB 0.356 63.569 63.200 0.023 0.000 0.806 116 S HN 0.108 nan 8.310 nan 0.000 0.568 117 K N 1.568 122.001 120.400 0.056 0.000 2.412 117 K HA 0.309 4.629 4.320 0.000 0.000 0.284 117 K C 0.839 177.494 176.600 0.093 0.000 1.046 117 K CA 0.905 57.222 56.287 0.050 0.000 0.999 117 K CB 0.009 32.511 32.500 0.003 0.000 0.941 117 K HN 0.420 nan 8.250 nan 0.000 0.474 118 G N 3.984 112.835 108.800 0.085 0.000 2.168 118 G HA2 -0.299 3.661 3.960 0.000 0.000 0.263 118 G HA3 -0.299 3.661 3.960 0.000 0.000 0.263 118 G C -0.160 174.809 174.900 0.116 0.000 0.977 118 G CA 0.174 45.318 45.100 0.073 0.000 0.659 118 G HN 0.634 nan 8.290 nan 0.000 0.533 119 F N 2.394 122.363 119.950 0.031 0.000 2.425 119 F HA 0.576 5.103 4.527 0.000 0.000 0.354 119 F C 1.037 176.879 175.800 0.070 0.000 1.162 119 F CA 0.357 58.396 58.000 0.066 0.000 1.250 119 F CB 0.100 39.162 39.000 0.104 0.000 1.579 119 F HN 0.220 nan 8.300 nan 0.000 0.589 120 G N 2.455 111.220 108.800 -0.059 0.000 3.234 120 G HA2 0.111 4.071 3.960 0.000 0.000 0.159 120 G HA3 0.111 4.071 3.960 0.000 0.000 0.159 120 G C -1.173 173.746 174.900 0.032 0.000 1.175 120 G CA -0.633 44.469 45.100 0.003 0.000 0.900 120 G HN 0.249 nan 8.290 nan 0.000 0.621 121 W N 0.821 122.063 121.300 -0.096 0.000 2.343 121 W HA 0.352 5.012 4.660 0.000 0.000 0.337 121 W C 1.238 177.675 176.519 -0.137 0.000 1.320 121 W CA 0.813 58.102 57.345 -0.094 0.000 1.290 121 W CB -0.567 28.858 29.460 -0.057 0.000 1.206 121 W HN 1.254 nan 8.180 nan 0.000 0.565 122 A N 2.149 124.998 122.820 0.049 0.000 2.979 122 A HA -0.215 4.105 4.320 0.000 0.000 0.260 122 A C 1.729 179.229 177.584 -0.139 0.000 1.282 122 A CA 1.647 53.655 52.037 -0.049 0.000 0.971 122 A CB -1.907 17.089 19.000 -0.007 0.000 1.124 122 A HN 1.262 nan 8.150 nan 0.000 0.826 123 A N 0.293 122.931 122.820 -0.303 0.000 1.972 123 A HA -0.045 4.275 4.320 0.000 0.000 0.219 123 A C 1.861 179.207 177.584 -0.397 0.000 1.169 123 A CA 1.888 53.592 52.037 -0.554 0.000 0.635 123 A CB -0.411 17.735 19.000 -1.424 0.000 0.810 123 A HN 1.221 nan 8.150 nan 0.000 0.446 124 E N 0.715 120.755 120.200 -0.266 0.000 2.268 124 E HA -0.135 4.215 4.350 0.000 0.000 0.195 124 E C 1.719 178.300 176.600 -0.032 0.000 0.995 124 E CA 1.032 57.416 56.400 -0.027 0.000 0.836 124 E CB -0.535 29.193 29.700 0.046 0.000 0.763 124 E HN 0.647 nan 8.360 nan 0.000 0.491 125 L N 0.609 121.789 121.223 -0.071 0.000 2.162 125 L HA -0.029 4.311 4.340 0.000 0.000 0.205 125 L C 2.511 179.338 176.870 -0.072 0.000 1.086 125 L CA 1.183 55.990 54.840 -0.054 0.000 0.778 125 L CB -0.523 41.505 42.059 -0.052 0.000 0.928 125 L HN 0.162 nan 8.230 nan 0.000 0.446 126 N N 0.625 119.270 118.700 -0.092 0.000 2.223 126 N HA -0.160 4.580 4.740 0.000 0.000 0.185 126 N C 1.875 177.297 175.510 -0.146 0.000 1.016 126 N CA 1.078 54.071 53.050 -0.096 0.000 0.863 126 N CB -0.064 38.372 38.487 -0.085 0.000 0.983 126 N HN 0.195 nan 8.380 nan 0.000 0.429 127 L N 0.180 121.307 121.223 -0.160 0.000 2.012 127 L HA -0.209 4.131 4.340 0.000 0.000 0.210 127 L C 2.475 178.937 176.870 -0.680 0.000 1.073 127 L CA 1.356 55.967 54.840 -0.383 0.000 0.748 127 L CB -0.563 41.406 42.059 -0.151 0.000 0.891 127 L HN 0.370 nan 8.230 nan 0.000 0.431 128 Q N -0.264 119.379 119.800 -0.261 0.000 2.096 128 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 128 Q C 1.856 177.817 176.000 -0.065 0.000 0.982 128 Q CA 1.641 57.404 55.803 -0.067 0.000 0.850 128 Q CB -0.196 28.565 28.738 0.038 0.000 0.901 128 Q HN 0.493 nan 8.270 nan 0.000 0.422 129 D N 0.057 120.402 120.400 -0.091 0.000 2.123 129 D HA -0.130 4.510 4.640 0.000 0.000 0.196 129 D C 1.960 178.217 176.300 -0.072 0.000 0.992 129 D CA 0.898 54.862 54.000 -0.059 0.000 0.833 129 D CB -0.138 40.626 40.800 -0.060 0.000 0.954 129 D HN 0.043 nan 8.370 nan 0.000 0.455 130 V N 0.554 120.372 119.914 -0.161 0.000 2.307 130 V HA -0.238 3.882 4.120 0.000 0.000 0.245 130 V C 2.057 178.095 176.094 -0.093 0.000 1.045 130 V CA 1.253 63.467 62.300 -0.145 0.000 1.024 130 V CB -0.600 31.108 31.823 -0.193 0.000 0.651 130 V HN 0.148 nan 8.190 nan 0.000 0.449 131 Y N 0.701 120.986 120.300 -0.025 0.000 2.274 131 Y HA -0.123 4.427 4.550 0.000 0.000 0.290 131 Y C 2.594 178.453 175.900 -0.069 0.000 1.145 131 Y CA 0.781 58.837 58.100 -0.074 0.000 1.203 131 Y CB -0.819 37.773 38.460 0.220 0.000 0.984 131 Y HN 0.183 nan 8.280 nan 0.000 0.533 132 R N -0.000 120.593 120.500 0.156 0.000 2.148 132 R HA -0.106 4.234 4.340 0.000 0.000 0.227 132 R C 1.945 178.284 176.300 0.065 0.000 1.103 132 R CA 0.891 57.065 56.100 0.123 0.000 0.983 132 R CB -0.008 30.347 30.300 0.092 0.000 0.874 132 R HN 0.180 nan 8.270 nan 0.000 0.451 133 K N 0.437 120.847 120.400 0.017 0.000 2.186 133 K HA 0.025 4.345 4.320 0.000 0.000 0.202 133 K C 2.008 178.594 176.600 -0.022 0.000 1.052 133 K CA 0.751 57.065 56.287 0.045 0.000 0.965 133 K CB 0.113 32.662 32.500 0.081 0.000 0.746 133 K HN 0.219 nan 8.250 nan 0.000 0.457 134 L N -0.732 120.355 121.223 -0.227 0.000 2.162 134 L HA 0.022 4.362 4.340 0.000 0.000 0.205 134 L C 1.094 177.700 176.870 -0.440 0.000 1.086 134 L CA 0.746 55.300 54.840 -0.477 0.000 0.778 134 L CB -0.053 41.351 42.059 -1.093 0.000 0.928 134 L HN -0.022 nan 8.230 nan 0.000 0.446 135 F N -1.356 118.574 119.950 -0.034 0.000 2.654 135 F HA 0.281 4.808 4.527 0.000 0.000 0.303 135 F C 0.109 175.987 175.800 0.131 0.000 1.099 135 F CA -0.983 56.977 58.000 -0.066 0.000 1.270 135 F CB -0.017 38.882 39.000 -0.167 0.000 1.024 135 F HN -0.110 nan 8.300 nan 0.000 0.548 136 D N -0.111 120.420 120.400 0.218 0.000 2.757 136 D HA 0.534 5.174 4.640 0.000 0.000 0.249 136 D C 0.069 176.448 176.300 0.131 0.000 1.168 136 D CA 0.364 54.473 54.000 0.182 0.000 0.870 136 D CB 1.685 42.575 40.800 0.149 0.000 1.411 136 D HN 0.319 nan 8.370 nan 0.000 0.525 137 G N 1.221 110.092 108.800 0.119 0.000 2.603 137 G HA2 0.421 4.381 3.960 0.000 0.000 0.686 137 G HA3 0.421 4.381 3.960 0.000 0.000 0.686 137 G C -0.304 174.646 174.900 0.084 0.000 1.286 137 G CA -0.246 44.913 45.100 0.098 0.000 0.871 137 G HN 0.708 nan 8.290 nan 0.000 0.568 138 E N 1.089 121.330 120.200 0.068 0.000 2.338 138 E HA 0.601 4.951 4.350 0.000 0.000 0.272 138 E C 0.783 177.396 176.600 0.022 0.000 1.029 138 E CA -0.164 56.264 56.400 0.047 0.000 0.872 138 E CB 0.444 30.168 29.700 0.040 0.000 1.015 138 E HN 0.704 nan 8.360 nan 0.000 0.417 139 R N 0.478 120.982 120.500 0.008 0.000 2.532 139 R HA 0.636 4.976 4.340 0.000 0.000 0.272 139 R C 1.159 177.428 176.300 -0.053 0.000 1.032 139 R CA -0.104 55.976 56.100 -0.034 0.000 1.089 139 R CB 1.107 31.395 30.300 -0.020 0.000 1.098 139 R HN 1.351 nan 8.270 nan 0.000 0.526 140 G N 1.115 109.856 108.800 -0.098 0.000 2.249 140 G HA2 -0.253 3.707 3.960 0.000 0.000 0.273 140 G HA3 -0.253 3.707 3.960 0.000 0.000 0.273 140 G C 0.504 175.365 174.900 -0.066 0.000 1.036 140 G CA 0.395 45.438 45.100 -0.096 0.000 0.824 140 G HN 0.533 nan 8.290 nan 0.000 0.504 141 L N -0.002 121.188 121.223 -0.055 0.000 2.558 141 L HA 0.384 4.724 4.340 0.000 0.000 0.225 141 L C 1.701 178.562 176.870 -0.015 0.000 1.128 141 L CA 0.523 55.351 54.840 -0.021 0.000 0.868 141 L CB -0.395 41.669 42.059 0.009 0.000 1.006 141 L HN 1.061 nan 8.230 nan 0.000 0.454 142 G N 0.054 108.833 108.800 -0.036 0.000 2.728 142 G HA2 -0.292 3.668 3.960 0.000 0.000 0.686 142 G HA3 -0.292 3.668 3.960 0.000 0.000 0.686 142 G C -1.318 173.625 174.900 0.072 0.000 1.337 142 G CA -0.550 44.545 45.100 -0.009 0.000 0.861 142 G HN 0.107 nan 8.290 nan 0.000 0.597 143 Y N 2.397 122.672 120.300 -0.041 0.000 2.399 143 Y HA 0.589 5.139 4.550 0.000 0.000 0.327 143 Y C -2.370 173.546 175.900 0.027 0.000 1.111 143 Y CA -2.017 56.097 58.100 0.024 0.000 1.047 143 Y CB 1.987 40.497 38.460 0.084 0.000 1.259 143 Y HN 0.633 nan 8.280 nan 0.000 0.434 144 P HA 0.197 nan 4.420 nan 0.000 0.268 144 P C 0.717 177.826 177.300 -0.317 0.000 1.204 144 P CA -0.120 62.519 63.100 -0.767 0.000 0.768 144 P CB 0.944 32.357 31.700 -0.478 0.000 0.842 145 R N 0.928 121.266 120.500 -0.269 0.000 2.226 145 R HA -0.127 4.213 4.340 0.000 0.000 0.246 145 R C 1.940 178.189 176.300 -0.085 0.000 1.161 145 R CA 1.692 57.728 56.100 -0.106 0.000 0.997 145 R CB -1.360 28.905 30.300 -0.058 0.000 0.870 145 R HN 0.584 nan 8.270 nan 0.000 0.465 146 E N -0.330 119.806 120.200 -0.106 0.000 2.409 146 E HA -0.018 4.332 4.350 0.000 0.000 0.198 146 E C 1.665 178.231 176.600 -0.056 0.000 1.024 146 E CA 0.775 57.133 56.400 -0.071 0.000 0.861 146 E CB -0.226 29.432 29.700 -0.071 0.000 0.788 146 E HN 0.613 nan 8.360 nan 0.000 0.521 147 R N -0.759 119.704 120.500 -0.062 0.000 2.468 147 R HA 0.412 4.752 4.340 0.000 0.000 0.280 147 R C 2.173 178.453 176.300 -0.033 0.000 0.963 147 R CA 0.483 56.559 56.100 -0.041 0.000 1.083 147 R CB 0.378 30.658 30.300 -0.034 0.000 1.200 147 R HN 0.235 nan 8.270 nan 0.000 0.541 148 A N 1.626 124.424 122.820 -0.035 0.000 1.917 148 A HA -0.210 4.110 4.320 0.000 0.000 0.219 148 A C 1.926 179.493 177.584 -0.029 0.000 1.182 148 A CA 1.419 53.438 52.037 -0.029 0.000 0.633 148 A CB -0.110 18.875 19.000 -0.024 0.000 0.819 148 A HN 0.117 nan 8.150 nan 0.000 0.448 149 E N -0.223 119.962 120.200 -0.026 0.000 2.152 149 E HA 0.033 4.383 4.350 0.000 0.000 0.192 149 E C 1.035 177.619 176.600 -0.026 0.000 0.983 149 E CA 0.080 56.465 56.400 -0.024 0.000 0.818 149 E CB -0.248 29.440 29.700 -0.020 0.000 0.758 149 E HN 0.680 nan 8.360 nan 0.000 0.467 153 K N 0.631 121.004 120.400 -0.044 0.000 2.103 153 K HA 0.078 4.398 4.320 0.000 0.000 0.204 153 K C 1.346 177.919 176.600 -0.044 0.000 1.052 153 K CA 1.354 57.618 56.287 -0.038 0.000 0.945 153 K CB -0.065 32.419 32.500 -0.028 0.000 0.722 153 K HN 0.085 nan 8.250 nan 0.000 0.443 154 N N 1.185 119.858 118.700 -0.045 0.000 2.166 154 N HA -0.112 4.628 4.740 0.000 0.000 0.186 154 N C 1.620 177.086 175.510 -0.074 0.000 1.019 154 N CA 1.099 54.121 53.050 -0.047 0.000 0.856 154 N CB -0.065 38.399 38.487 -0.037 0.000 0.993 154 N HN 0.163 nan 8.380 nan 0.000 0.426 155 R N -0.168 120.272 120.500 -0.100 0.000 2.096 155 R HA -0.044 4.296 4.340 0.000 0.000 0.235 155 R C 2.198 178.397 176.300 -0.168 0.000 1.127 155 R CA 1.316 57.318 56.100 -0.163 0.000 0.968 155 R CB -0.526 29.664 30.300 -0.184 0.000 0.861 155 R HN 0.238 nan 8.270 nan 0.000 0.440 156 G N 1.180 109.914 108.800 -0.110 0.000 2.403 156 G HA2 -0.164 3.796 3.960 0.000 0.000 0.216 156 G HA3 -0.164 3.796 3.960 0.000 0.000 0.216 156 G C 1.377 176.242 174.900 -0.060 0.000 1.154 156 G CA 0.179 45.228 45.100 -0.084 0.000 0.784 156 G HN 0.053 nan 8.290 nan 0.000 0.538 157 I N 0.664 121.204 120.570 -0.049 0.000 2.286 157 I HA -0.071 4.099 4.170 0.000 0.000 0.248 157 I C 2.584 178.691 176.117 -0.018 0.000 1.115 157 I CA 0.723 62.008 61.300 -0.026 0.000 1.392 157 I CB -0.951 37.037 38.000 -0.020 0.000 1.065 157 I HN 0.161 nan 8.210 nan 0.000 0.418 158 L N 1.176 122.374 121.223 -0.042 0.000 2.056 158 L HA -0.124 4.216 4.340 0.000 0.000 0.207 158 L C 2.635 179.521 176.870 0.027 0.000 1.078 158 L CA 1.687 56.518 54.840 -0.016 0.000 0.749 158 L CB -0.672 41.348 42.059 -0.066 0.000 0.901 158 L HN 0.083 nan 8.230 nan 0.000 0.433 159 R N -0.328 120.138 120.500 -0.056 0.000 2.096 159 R HA -0.154 4.186 4.340 0.000 0.000 0.235 159 R C 2.087 178.442 176.300 0.092 0.000 1.127 159 R CA 1.740 57.867 56.100 0.044 0.000 0.968 159 R CB -0.305 29.965 30.300 -0.050 0.000 0.861 159 R HN 0.560 nan 8.270 nan 0.000 0.440 160 E N 0.553 120.776 120.200 0.039 0.000 2.072 160 E HA -0.186 4.164 4.350 0.000 0.000 0.191 160 E C 1.910 178.539 176.600 0.047 0.000 0.985 160 E CA 0.760 57.182 56.400 0.037 0.000 0.801 160 E CB -0.109 29.601 29.700 0.016 0.000 0.750 160 E HN 0.088 nan 8.360 nan 0.000 0.452 161 L N 1.886 123.139 121.223 0.051 0.000 1.989 161 L HA -0.219 4.121 4.340 0.000 0.000 0.211 161 L C 2.210 179.119 176.870 0.065 0.000 1.071 161 L CA 1.973 56.844 54.840 0.052 0.000 0.749 161 L CB -0.304 41.787 42.059 0.054 0.000 0.890 161 L HN -0.100 nan 8.230 nan 0.000 0.431 162 K N -0.934 119.531 120.400 0.109 0.000 2.097 162 K HA -0.189 4.131 4.320 0.000 0.000 0.206 162 K C 1.737 178.375 176.600 0.063 0.000 1.049 162 K CA 1.567 57.915 56.287 0.101 0.000 0.933 162 K CB -0.124 32.484 32.500 0.180 0.000 0.717 162 K HN 0.404 nan 8.250 nan 0.000 0.442 163 D N 0.172 120.618 120.400 0.076 0.000 2.178 163 D HA -0.140 4.500 4.640 0.000 0.000 0.201 163 D C 1.611 177.927 176.300 0.026 0.000 0.980 163 D CA 1.253 55.281 54.000 0.047 0.000 0.842 163 D CB -0.044 40.785 40.800 0.047 0.000 0.948 163 D HN 0.342 nan 8.370 nan 0.000 0.472 164 A N 0.481 123.317 122.820 0.027 0.000 2.016 164 A HA -0.077 4.243 4.320 0.000 0.000 0.217 164 A C 2.300 179.890 177.584 0.010 0.000 1.162 164 A CA 1.711 53.758 52.037 0.016 0.000 0.662 164 A CB -0.181 18.829 19.000 0.017 0.000 0.812 164 A HN 0.305 nan 8.150 nan 0.000 0.450 165 S N -1.926 113.781 115.700 0.011 0.000 2.441 165 S HA 0.057 4.527 4.470 0.000 0.000 0.224 165 S C 0.700 175.295 174.600 -0.009 0.000 1.043 165 S CA 0.295 58.496 58.200 0.002 0.000 0.948 165 S CB -0.680 62.524 63.200 0.006 0.000 0.810 165 S HN 0.401 nan 8.310 nan 0.000 0.504 166 C N 3.463 122.755 119.300 -0.014 0.000 2.330 166 C HA 0.597 5.057 4.460 0.000 0.000 0.344 166 C C 0.884 175.859 174.990 -0.025 0.000 1.273 166 C CA -1.090 57.911 59.018 -0.028 0.000 1.879 166 C CB 0.113 27.824 27.740 -0.049 0.000 2.376 166 C HN 0.510 nan 8.230 nan 0.000 0.534 167 R N 2.236 122.718 120.500 -0.030 0.000 2.774 167 R HA 0.178 4.518 4.340 0.000 0.000 0.269 167 R C 0.678 176.958 176.300 -0.034 0.000 1.068 167 R CA -0.117 55.965 56.100 -0.030 0.000 1.180 167 R CB 0.469 30.748 30.300 -0.036 0.000 1.077 167 R HN 0.810 nan 8.270 nan 0.000 0.513 171 T N -0.324 114.158 114.554 -0.121 0.000 2.746 171 T HA -0.108 4.242 4.350 0.000 0.000 0.267 171 T C 1.727 176.357 174.700 -0.118 0.000 1.039 171 T CA 2.054 64.083 62.100 -0.118 0.000 1.142 171 T CB -0.238 68.585 68.868 -0.075 0.000 0.866 171 T HN 0.165 nan 8.240 nan 0.000 0.444 172 V N 1.670 121.527 119.914 -0.095 0.000 2.295 172 V HA -0.139 3.981 4.120 0.000 0.000 0.246 172 V C 2.502 178.542 176.094 -0.091 0.000 1.049 172 V CA 1.508 63.760 62.300 -0.080 0.000 1.024 172 V CB -0.747 31.037 31.823 -0.065 0.000 0.648 172 V HN 0.446 nan 8.190 nan 0.000 0.447 173 L N -0.481 120.671 121.223 -0.118 0.000 2.079 173 L HA -0.202 4.138 4.340 0.000 0.000 0.210 173 L C 2.522 179.308 176.870 -0.140 0.000 1.081 173 L CA 1.674 56.456 54.840 -0.097 0.000 0.752 173 L CB -0.590 41.418 42.059 -0.085 0.000 0.896 173 L HN 0.317 nan 8.230 nan 0.000 0.433 174 K N -0.759 119.446 120.400 -0.324 0.000 2.366 174 K HA -0.051 4.269 4.320 0.000 0.000 0.198 174 K C 1.811 178.360 176.600 -0.085 0.000 1.044 174 K CA 1.560 57.666 56.287 -0.302 0.000 0.973 174 K CB 0.031 32.302 32.500 -0.382 0.000 0.767 174 K HN 0.457 nan 8.250 nan 0.000 0.475 175 T N -2.125 112.384 114.554 -0.075 0.000 2.985 175 T HA 0.105 4.455 4.350 0.000 0.000 0.254 175 T C 0.928 175.612 174.700 -0.027 0.000 1.021 175 T CA -0.364 61.711 62.100 -0.042 0.000 0.957 175 T CB -0.363 68.476 68.868 -0.048 0.000 1.047 175 T HN -0.030 nan 8.240 nan 0.000 0.511 176 V N 0.071 119.969 119.914 -0.026 0.000 3.264 176 V HA 0.336 4.456 4.120 0.000 0.000 0.304 176 V C 0.360 176.445 176.094 -0.014 0.000 1.086 176 V CA -1.191 61.093 62.300 -0.025 0.000 1.090 176 V CB 0.469 32.273 31.823 -0.033 0.000 1.112 176 V HN 0.307 nan 8.190 nan 0.000 0.472 177 D N 1.954 122.339 120.400 -0.024 0.000 2.451 177 D HA -0.036 4.604 4.640 0.000 0.000 0.254 177 D C 0.963 177.250 176.300 -0.021 0.000 1.204 177 D CA 0.230 54.216 54.000 -0.024 0.000 0.896 177 D CB 1.267 42.045 40.800 -0.036 0.000 1.136 177 D HN 0.673 nan 8.370 nan 0.000 0.499 178 Q N 2.903 122.698 119.800 -0.009 0.000 2.369 178 Q HA -0.091 4.249 4.340 0.000 0.000 0.206 178 Q C 0.791 176.771 176.000 -0.034 0.000 0.963 178 Q CA 0.760 56.559 55.803 -0.006 0.000 0.894 178 Q CB 0.284 29.028 28.738 0.010 0.000 0.965 178 Q HN 0.613 nan 8.270 nan 0.000 0.475 179 D N 0.359 120.736 120.400 -0.038 0.000 2.162 179 D HA -0.078 4.562 4.640 0.000 0.000 0.203 179 D C 1.964 178.226 176.300 -0.063 0.000 0.967 179 D CA 0.247 54.217 54.000 -0.049 0.000 0.840 179 D CB 0.069 40.844 40.800 -0.043 0.000 0.972 179 D HN 0.124 nan 8.370 nan 0.000 0.482 180 L N 0.925 122.111 121.223 -0.063 0.000 1.994 180 L HA -0.136 4.204 4.340 0.000 0.000 0.208 180 L C 2.182 178.997 176.870 -0.092 0.000 1.071 180 L CA 1.269 56.062 54.840 -0.078 0.000 0.745 180 L CB -0.704 41.309 42.059 -0.077 0.000 0.892 180 L HN -0.018 nan 8.230 nan 0.000 0.431 181 L N -0.197 120.977 121.223 -0.081 0.000 1.989 181 L HA -0.234 4.106 4.340 0.000 0.000 0.211 181 L C 2.693 179.478 176.870 -0.141 0.000 1.071 181 L CA 1.854 56.636 54.840 -0.097 0.000 0.749 181 L CB -0.689 41.344 42.059 -0.044 0.000 0.890 181 L HN 0.255 nan 8.230 nan 0.000 0.431 182 R N -0.745 119.685 120.500 -0.117 0.000 2.105 182 R HA -0.127 4.213 4.340 0.000 0.000 0.239 182 R C 2.177 178.389 176.300 -0.146 0.000 1.135 182 R CA 1.268 57.288 56.100 -0.134 0.000 0.967 182 R CB -0.587 29.656 30.300 -0.094 0.000 0.861 182 R HN 0.561 nan 8.270 nan 0.000 0.442 183 A N 0.943 123.690 122.820 -0.122 0.000 1.929 183 A HA 0.012 4.332 4.320 0.000 0.000 0.216 183 A C 2.308 179.809 177.584 -0.138 0.000 1.176 183 A CA 1.284 53.255 52.037 -0.110 0.000 0.628 183 A CB -0.391 18.557 19.000 -0.087 0.000 0.816 183 A HN 0.365 nan 8.150 nan 0.000 0.444 184 A N 0.450 123.168 122.820 -0.169 0.000 1.972 184 A HA -0.013 4.307 4.320 0.000 0.000 0.219 184 A C 1.860 179.270 177.584 -0.291 0.000 1.169 184 A CA 1.447 53.368 52.037 -0.192 0.000 0.635 184 A CB -0.647 18.239 19.000 -0.189 0.000 0.810 184 A HN 1.046 nan 8.150 nan 0.000 0.446 185 I N -4.932 115.374 120.570 -0.440 0.000 3.941 185 I HA 0.527 4.697 4.170 0.000 0.000 0.335 185 I C 1.466 177.285 176.117 -0.497 0.000 1.402 185 I CA 0.518 61.299 61.300 -0.866 0.000 1.112 185 I CB 0.334 37.469 38.000 -1.441 0.000 1.043 185 I HN 0.062 nan 8.210 nan 0.000 0.395 186 A N 1.416 124.104 122.820 -0.220 0.000 2.206 186 A HA 0.351 4.671 4.320 0.000 0.000 0.211 186 A C 1.555 179.154 177.584 0.025 0.000 1.158 186 A CA 0.491 52.480 52.037 -0.081 0.000 0.761 186 A CB -1.029 17.933 19.000 -0.062 0.000 0.801 186 A HN 0.551 nan 8.150 nan 0.000 0.473 187 G N 0.463 109.308 108.800 0.075 0.000 2.414 187 G HA2 0.217 4.177 3.960 0.000 0.000 0.236 187 G HA3 0.217 4.177 3.960 0.000 0.000 0.236 187 G C 0.746 175.780 174.900 0.222 0.000 1.293 187 G CA 0.342 45.548 45.100 0.177 0.000 0.869 187 G HN 0.646 nan 8.290 nan 0.000 0.556 188 E N 1.134 121.459 120.200 0.209 0.000 2.209 188 E HA -0.170 4.180 4.350 0.000 0.000 0.196 188 E C 0.880 177.572 176.600 0.153 0.000 0.993 188 E CA 0.919 57.410 56.400 0.153 0.000 0.819 188 E CB 0.019 29.780 29.700 0.102 0.000 0.745 188 E HN 0.361 nan 8.360 nan 0.000 0.477 189 K N -0.168 120.352 120.400 0.201 0.000 2.374 189 K HA 0.115 4.435 4.320 0.000 0.000 0.202 189 K C 1.207 177.897 176.600 0.150 0.000 1.040 189 K CA -0.234 56.131 56.287 0.130 0.000 1.085 189 K CB -0.170 32.364 32.500 0.057 0.000 0.873 189 K HN 0.130 nan 8.250 nan 0.000 0.539 190 F N 2.713 122.744 119.950 0.136 0.000 2.065 190 F HA -0.295 4.232 4.527 0.000 0.000 0.298 190 F C 2.096 178.021 175.800 0.208 0.000 1.112 190 F CA 1.987 60.100 58.000 0.189 0.000 1.212 190 F CB -0.128 38.960 39.000 0.146 0.000 0.975 190 F HN 0.071 nan 8.300 nan 0.000 0.476 191 A N -0.108 122.910 122.820 0.330 0.000 1.883 191 A HA -0.278 4.042 4.320 0.000 0.000 0.217 191 A C 2.238 179.971 177.584 0.249 0.000 1.186 191 A CA 1.876 54.168 52.037 0.425 0.000 0.624 191 A CB -1.180 18.100 19.000 0.466 0.000 0.822 191 A HN 0.622 nan 8.150 nan 0.000 0.444 192 E N -0.257 120.027 120.200 0.140 0.000 2.118 192 E HA -0.178 4.172 4.350 0.000 0.000 0.195 192 E C 1.831 178.443 176.600 0.020 0.000 0.992 192 E CA 1.377 57.822 56.400 0.076 0.000 0.804 192 E CB -0.177 29.552 29.700 0.048 0.000 0.741 192 E HN 0.655 nan 8.360 nan 0.000 0.458 193 L N -0.521 120.661 121.223 -0.067 0.000 2.249 193 L HA 0.032 4.372 4.340 0.000 0.000 0.207 193 L C 2.252 179.029 176.870 -0.155 0.000 1.090 193 L CA 0.162 54.933 54.840 -0.114 0.000 0.802 193 L CB -0.299 41.508 42.059 -0.419 0.000 0.947 193 L HN 0.161 nan 8.230 nan 0.000 0.453 194 F N 0.381 120.074 119.950 -0.429 0.000 2.074 194 F HA -0.156 4.371 4.527 0.000 0.000 0.290 194 F C 2.438 177.994 175.800 -0.406 0.000 1.118 194 F CA 1.287 58.937 58.000 -0.583 0.000 1.199 194 F CB -0.573 37.603 39.000 -1.373 0.000 1.012 194 F HN -0.131 nan 8.300 nan 0.000 0.472 195 Y N 0.712 120.844 120.300 -0.279 0.000 2.151 195 Y HA -0.164 4.386 4.550 0.000 0.000 0.284 195 Y C -0.432 175.299 175.900 -0.282 0.000 1.166 195 Y CA 1.839 59.762 58.100 -0.296 0.000 1.163 195 Y CB -2.595 35.859 38.460 -0.010 0.000 0.974 195 Y HN 0.177 nan 8.280 nan 0.000 0.511 196 P HA -0.057 nan 4.420 nan 0.000 0.226 196 P C 0.632 177.854 177.300 -0.130 0.000 1.153 196 P CA 1.388 64.453 63.100 -0.059 0.000 0.777 196 P CB 0.180 31.874 31.700 -0.011 0.000 0.794 197 N N -1.834 116.711 118.700 -0.258 0.000 2.282 197 N HA 0.003 4.743 4.740 0.000 0.000 0.185 197 N C 0.169 175.472 175.510 -0.346 0.000 1.099 197 N CA 0.006 52.887 53.050 -0.281 0.000 0.878 197 N CB -0.231 38.041 38.487 -0.360 0.000 0.993 197 N HN 0.118 nan 8.380 nan 0.000 0.481 198 C N 2.634 121.612 119.300 -0.536 0.000 2.651 198 C HA 0.147 4.607 4.460 0.000 0.000 0.410 198 C C 1.571 176.420 174.990 -0.236 0.000 1.372 198 C CA -0.136 58.556 59.018 -0.542 0.000 1.707 198 C CB -0.544 26.621 27.740 -0.957 0.000 2.501 198 C HN 0.305 nan 8.230 nan 0.000 0.598 199 K N 2.511 122.825 120.400 -0.142 0.000 2.379 199 K HA 0.066 4.386 4.320 0.000 0.000 0.194 199 K C 0.265 176.849 176.600 -0.026 0.000 1.031 199 K CA 0.273 56.521 56.287 -0.066 0.000 1.037 199 K CB 0.153 32.628 32.500 -0.042 0.000 0.824 199 K HN 0.685 nan 8.250 nan 0.000 0.516 200 D N 1.424 121.817 120.400 -0.013 0.000 2.454 200 D HA 0.034 4.674 4.640 0.000 0.000 0.225 200 D C -0.114 176.224 176.300 0.063 0.000 1.081 200 D CA -0.125 53.894 54.000 0.033 0.000 0.864 200 D CB 1.058 41.891 40.800 0.055 0.000 1.040 200 D HN -0.065 nan 8.370 nan 0.000 0.517 201 D N 2.705 123.138 120.400 0.055 0.000 2.178 201 D HA -0.129 4.511 4.640 0.000 0.000 0.201 201 D C 1.830 178.197 176.300 0.111 0.000 0.980 201 D CA 0.809 54.855 54.000 0.078 0.000 0.842 201 D CB 0.146 40.978 40.800 0.054 0.000 0.948 201 D HN 0.555 nan 8.370 nan 0.000 0.472 202 A N 0.668 123.545 122.820 0.095 0.000 1.902 202 A HA -0.135 4.185 4.320 0.000 0.000 0.217 202 A C 2.347 180.028 177.584 0.162 0.000 1.181 202 A CA 0.851 52.952 52.037 0.106 0.000 0.623 202 A CB -0.592 18.448 19.000 0.067 0.000 0.818 202 A HN 0.197 nan 8.150 nan 0.000 0.443 203 I N -0.568 120.106 120.570 0.174 0.000 2.286 203 I HA -0.208 3.962 4.170 0.000 0.000 0.245 203 I C 2.948 179.277 176.117 0.355 0.000 1.104 203 I CA 0.906 62.353 61.300 0.244 0.000 1.397 203 I CB -0.321 37.816 38.000 0.229 0.000 1.072 203 I HN 0.357 nan 8.210 nan 0.000 0.417 204 A N 1.049 124.088 122.820 0.365 0.000 1.933 204 A HA -0.196 4.124 4.320 0.000 0.000 0.218 204 A C 2.016 179.844 177.584 0.407 0.000 1.175 204 A CA 1.729 54.083 52.037 0.528 0.000 0.628 204 A CB -0.596 18.667 19.000 0.437 0.000 0.814 204 A HN 0.400 nan 8.150 nan 0.000 0.444 205 N N -1.536 117.321 118.700 0.262 0.000 2.244 205 N HA -0.143 4.597 4.740 0.000 0.000 0.183 205 N C 1.522 177.142 175.510 0.183 0.000 1.016 205 N CA 1.512 54.669 53.050 0.179 0.000 0.866 205 N CB -0.530 38.038 38.487 0.136 0.000 0.980 205 N HN 0.674 nan 8.380 nan 0.000 0.430 206 Y N 1.655 122.030 120.300 0.124 0.000 2.220 206 Y HA 0.023 4.573 4.550 0.000 0.000 0.291 206 Y C 2.163 178.122 175.900 0.097 0.000 1.129 206 Y CA 1.113 59.266 58.100 0.087 0.000 1.161 206 Y CB -0.326 38.173 38.460 0.064 0.000 0.997 206 Y HN -0.064 nan 8.280 nan 0.000 0.522 207 L N -0.374 120.926 121.223 0.129 0.000 2.046 207 L HA -0.217 4.123 4.340 0.000 0.000 0.208 207 L C 2.586 179.498 176.870 0.071 0.000 1.077 207 L CA 1.475 56.362 54.840 0.077 0.000 0.747 207 L CB -0.565 41.633 42.059 0.231 0.000 0.896 207 L HN 0.130 nan 8.230 nan 0.000 0.432 208 R N 0.009 120.602 120.500 0.155 0.000 2.120 208 R HA -0.144 4.196 4.340 0.000 0.000 0.234 208 R C 2.588 178.862 176.300 -0.042 0.000 1.123 208 R CA 1.588 57.714 56.100 0.043 0.000 0.975 208 R CB -0.322 29.963 30.300 -0.025 0.000 0.866 208 R HN 0.457 nan 8.270 nan 0.000 0.446 209 S N 0.773 116.416 115.700 -0.095 0.000 2.442 209 S HA -0.074 4.396 4.470 0.000 0.000 0.236 209 S C 1.889 176.380 174.600 -0.182 0.000 1.007 209 S CA 0.807 58.922 58.200 -0.141 0.000 0.965 209 S CB -0.286 62.803 63.200 -0.186 0.000 0.773 209 S HN 0.278 nan 8.310 nan 0.000 0.504 210 L N 0.977 122.066 121.223 -0.224 0.000 2.465 210 L HA 0.098 4.438 4.340 0.000 0.000 0.224 210 L C 0.340 177.146 176.870 -0.106 0.000 1.145 210 L CA 0.235 54.958 54.840 -0.195 0.000 0.834 210 L CB -0.618 41.320 42.059 -0.202 0.000 0.944 210 L HN 0.259 nan 8.230 nan 0.000 0.451 211 D N 0.277 120.632 120.400 -0.077 0.000 2.358 211 D HA 0.354 4.994 4.640 0.000 0.000 0.244 211 D C 0.377 176.653 176.300 -0.039 0.000 1.163 211 D CA 0.039 54.012 54.000 -0.044 0.000 0.945 211 D CB 1.138 41.922 40.800 -0.026 0.000 1.152 211 D HN 0.048 nan 8.370 nan 0.000 0.451 212 A N 0.000 122.804 122.820 -0.027 0.000 2.254 212 A HA 0.000 4.320 4.320 0.000 0.000 0.244 212 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 212 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 212 A HN 0.000 nan 8.150 nan 0.000 0.486