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_C 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 LD 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 45.190 45.100 0.150 0.000 0.502 3 I N 2.455 123.131 120.570 0.178 0.000 2.330 3 I HA 0.451 4.620 4.170 -0.000 0.000 0.289 3 I C 0.056 176.330 176.117 0.261 0.000 1.001 3 I CA -0.683 60.675 61.300 0.098 0.000 1.193 3 I CB 1.739 39.607 38.000 -0.221 0.000 1.345 3 I HN 0.574 nan 8.210 nan 0.000 0.461 4 A N 6.847 129.815 122.820 0.248 0.000 2.305 4 A HA 0.742 5.062 4.320 -0.000 0.000 0.322 4 A C -0.929 176.808 177.584 0.254 0.000 1.187 4 A CA -0.481 51.744 52.037 0.313 0.000 0.825 4 A CB 1.154 20.276 19.000 0.202 0.000 1.164 4 A HN 0.628 nan 8.150 nan 0.000 0.498 5 L N 3.372 124.768 121.223 0.287 0.000 2.307 5 L HA 0.764 5.104 4.340 -0.000 0.000 0.284 5 L C -0.946 176.030 176.870 0.177 0.000 1.023 5 L CA -0.168 54.799 54.840 0.212 0.000 0.810 5 L CB 0.783 42.963 42.059 0.201 0.000 1.231 5 L HN 0.564 nan 8.230 nan 0.000 0.423 6 I N 6.274 126.918 120.570 0.123 0.000 2.512 6 I HA 0.454 4.624 4.170 -0.000 0.000 0.287 6 I C -1.060 175.093 176.117 0.061 0.000 1.069 6 I CA -0.541 60.801 61.300 0.070 0.000 1.056 6 I CB 1.882 39.906 38.000 0.040 0.000 1.229 6 I HN 0.353 nan 8.210 nan 0.000 0.429 7 I N 5.060 125.631 120.570 0.001 0.000 2.498 7 I HA 0.340 4.510 4.170 -0.000 0.000 0.290 7 I C 0.021 176.132 176.117 -0.010 0.000 1.032 7 I CA -0.680 60.620 61.300 -0.001 0.000 1.073 7 I CB 1.825 39.775 38.000 -0.083 0.000 1.251 7 I HN 0.615 nan 8.210 nan 0.000 0.426 8 E N 4.508 124.729 120.200 0.036 0.000 2.330 8 E HA 0.222 4.572 4.350 -0.000 0.000 0.256 8 E C 0.674 177.284 176.600 0.017 0.000 1.146 8 E CA -0.469 55.950 56.400 0.030 0.000 0.945 8 E CB 0.300 30.045 29.700 0.075 0.000 1.182 8 E HN 0.583 nan 8.360 nan 0.000 0.480 9 N N 0.106 118.816 118.700 0.016 0.000 2.166 9 N HA -0.267 4.473 4.740 -0.000 0.000 0.186 9 N C 1.385 176.906 175.510 0.017 0.000 1.019 9 N CA 1.654 54.709 53.050 0.009 0.000 0.856 9 N CB -0.415 38.075 38.487 0.006 0.000 0.993 9 N HN 0.468 nan 8.380 nan 0.000 0.426 10 S N -1.288 114.432 115.700 0.034 0.000 2.442 10 S HA -0.117 4.353 4.470 -0.000 0.000 0.236 10 S C 1.284 175.895 174.600 0.019 0.000 1.007 10 S CA 0.742 58.960 58.200 0.030 0.000 0.965 10 S CB -0.151 63.073 63.200 0.040 0.000 0.773 10 S HN 0.386 nan 8.310 nan 0.000 0.504 11 Q N -0.430 119.380 119.800 0.017 0.000 2.118 11 Q HA 0.496 4.836 4.340 -0.000 0.000 0.219 11 Q C 1.703 177.676 176.000 -0.046 0.000 0.794 11 Q CA 0.553 56.350 55.803 -0.010 0.000 1.035 11 Q CB 0.225 28.981 28.738 0.030 0.000 1.177 11 Q HN 0.571 nan 8.270 nan 0.000 0.478 12 A N 1.324 124.127 122.820 -0.030 0.000 1.997 12 A HA -0.167 4.153 4.320 -0.000 0.000 0.221 12 A C 2.159 179.724 177.584 -0.032 0.000 1.172 12 A CA 1.948 53.960 52.037 -0.041 0.000 0.645 12 A CB -0.352 18.633 19.000 -0.025 0.000 0.813 12 A HN 0.345 nan 8.150 nan 0.000 0.454 13 A N -0.850 121.958 122.820 -0.019 0.000 2.121 13 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 13 A C 1.885 179.464 177.584 -0.009 0.000 1.154 13 A CA 1.509 53.546 52.037 -0.001 0.000 0.679 13 A CB -0.248 18.758 19.000 0.010 0.000 0.795 13 A HN 0.564 nan 8.150 nan 0.000 0.458 14 K N -0.359 120.006 120.400 -0.058 0.000 2.358 14 K HA 0.063 4.383 4.320 -0.000 0.000 0.197 14 K C 1.403 177.938 176.600 -0.108 0.000 1.025 14 K CA 0.068 56.298 56.287 -0.094 0.000 1.104 14 K CB 0.036 32.405 32.500 -0.219 0.000 0.855 14 K HN 0.464 nan 8.250 nan 0.000 0.531 15 N N 2.006 120.659 118.700 -0.079 0.000 2.149 15 N HA -0.182 4.558 4.740 -0.000 0.000 0.188 15 N C 1.563 177.103 175.510 0.050 0.000 1.019 15 N CA 1.446 54.464 53.050 -0.053 0.000 0.857 15 N CB 0.145 38.596 38.487 -0.061 0.000 0.997 15 N HN 0.193 nan 8.380 nan 0.000 0.426 16 A N 0.765 123.630 122.820 0.074 0.000 1.898 16 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 16 A C 2.588 180.253 177.584 0.135 0.000 1.181 16 A CA 1.322 53.436 52.037 0.129 0.000 0.620 16 A CB -0.781 18.280 19.000 0.102 0.000 0.819 16 A HN 0.179 nan 8.150 nan 0.000 0.442 17 V N -0.364 119.611 119.914 0.102 0.000 2.307 17 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 17 V C 2.602 178.784 176.094 0.147 0.000 1.045 17 V CA 1.991 64.366 62.300 0.125 0.000 1.024 17 V CB -0.638 31.279 31.823 0.155 0.000 0.651 17 V HN 0.374 nan 8.190 nan 0.000 0.449 18 V N -0.276 119.699 119.914 0.101 0.000 2.295 18 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 18 V C 2.394 178.611 176.094 0.205 0.000 1.049 18 V CA 2.422 64.799 62.300 0.129 0.000 1.024 18 V CB -0.973 30.773 31.823 -0.128 0.000 0.648 18 V HN 0.687 nan 8.190 nan 0.000 0.447 19 H N -0.095 119.015 119.070 0.067 0.000 2.422 19 H HA -0.209 4.347 4.556 -0.000 0.000 0.298 19 H C 2.438 177.814 175.328 0.081 0.000 1.098 19 H CA 1.924 58.014 56.048 0.070 0.000 1.315 19 H CB 0.328 30.130 29.762 0.067 0.000 1.382 19 H HN 0.597 nan 8.280 nan 0.000 0.523 20 E N 0.132 120.348 120.200 0.027 0.000 2.107 20 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 20 E C 2.331 178.951 176.600 0.033 0.000 0.982 20 E CA 0.656 57.038 56.400 -0.030 0.000 0.809 20 E CB -0.034 29.689 29.700 0.039 0.000 0.756 20 E HN 0.508 nan 8.360 nan 0.000 0.459 21 A N 1.100 124.006 122.820 0.143 0.000 1.972 21 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 21 A C 2.080 179.864 177.584 0.333 0.000 1.169 21 A CA 1.076 53.260 52.037 0.246 0.000 0.635 21 A CB -0.473 18.720 19.000 0.321 0.000 0.810 21 A HN 0.369 nan 8.150 nan 0.000 0.446 22 L N 0.261 121.615 121.223 0.218 0.000 2.072 22 L HA -0.072 4.268 4.340 -0.000 0.000 0.205 22 L C 2.732 179.562 176.870 -0.067 0.000 1.079 22 L CA 2.844 57.663 54.840 -0.034 0.000 0.752 22 L CB -0.925 41.034 42.059 -0.167 0.000 0.906 22 L HN 0.546 nan 8.230 nan 0.000 0.436 23 T N -5.312 109.160 114.554 -0.137 0.000 2.857 23 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 23 T C 1.775 176.445 174.700 -0.052 0.000 1.048 23 T CA 1.434 63.446 62.100 -0.148 0.000 1.139 23 T CB -1.035 67.670 68.868 -0.271 0.000 0.874 23 T HN 0.291 nan 8.240 nan 0.000 0.455 24 T N 1.821 116.368 114.554 -0.011 0.000 2.759 24 T HA -0.061 4.289 4.350 -0.000 0.000 0.269 24 T C 2.018 176.757 174.700 0.064 0.000 1.042 24 T CA 1.459 63.576 62.100 0.028 0.000 1.140 24 T CB -0.459 68.439 68.868 0.051 0.000 0.864 24 T HN 0.300 nan 8.240 nan 0.000 0.455 25 V N 0.762 120.748 119.914 0.120 0.000 2.492 25 V HA 0.158 4.278 4.120 -0.000 0.000 0.241 25 V C 2.741 178.927 176.094 0.154 0.000 1.041 25 V CA 1.187 63.588 62.300 0.169 0.000 1.057 25 V CB -0.848 31.160 31.823 0.308 0.000 0.711 25 V HN 0.464 nan 8.190 nan 0.000 0.468 26 A N -0.237 122.652 122.820 0.115 0.000 1.970 26 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 26 A C 2.110 179.727 177.584 0.056 0.000 1.170 26 A CA 1.359 53.457 52.037 0.103 0.000 0.645 26 A CB -0.313 18.620 19.000 -0.110 0.000 0.816 26 A HN 0.582 nan 8.150 nan 0.000 0.447 27 E N -0.328 119.873 120.200 0.002 0.000 2.072 27 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 27 E C -0.709 175.870 176.600 -0.035 0.000 0.985 27 E CA 1.204 57.588 56.400 -0.027 0.000 0.801 27 E CB -0.802 28.870 29.700 -0.046 0.000 0.750 27 E HN 0.451 nan 8.360 nan 0.000 0.452 28 P HA -0.117 nan 4.420 nan 0.000 0.225 28 P C 0.894 178.166 177.300 -0.046 0.000 1.148 28 P CA 1.015 64.102 63.100 -0.022 0.000 0.779 28 P CB 0.083 31.785 31.700 0.002 0.000 0.780 29 L N -2.367 118.819 121.223 -0.063 0.000 2.591 29 L HA 0.235 4.575 4.340 -0.000 0.000 0.228 29 L C 1.369 178.017 176.870 -0.372 0.000 1.133 29 L CA 0.628 55.374 54.840 -0.157 0.000 0.880 29 L CB -0.753 41.263 42.059 -0.072 0.000 1.033 29 L HN 0.119 nan 8.230 nan 0.000 0.450 30 G N -0.831 107.815 108.800 -0.257 0.000 2.132 30 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.234 30 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.234 30 G C 0.105 174.876 174.900 -0.214 0.000 0.989 30 G CA -0.385 44.581 45.100 -0.224 0.000 0.676 30 G HN 0.359 nan 8.290 nan 0.000 0.522 31 H N 0.125 119.163 119.070 -0.052 0.000 2.488 31 H HA 0.624 5.180 4.556 -0.000 0.000 0.347 31 H C -0.090 175.192 175.328 -0.076 0.000 1.174 31 H CA 0.002 56.004 56.048 -0.078 0.000 1.307 31 H CB 1.416 31.073 29.762 -0.174 0.000 1.517 31 H HN 0.123 nan 8.280 nan 0.000 0.554 32 K N 1.306 121.769 120.400 0.106 0.000 2.206 32 K HA 0.429 4.749 4.320 -0.000 0.000 0.264 32 K C -0.388 176.216 176.600 0.007 0.000 0.967 32 K CA -0.806 55.477 56.287 -0.006 0.000 0.844 32 K CB 1.949 34.454 32.500 0.008 0.000 1.099 32 K HN 0.350 nan 8.250 nan 0.000 0.441 33 V N 3.492 123.320 119.914 -0.142 0.000 2.398 33 V HA 0.568 4.688 4.120 -0.000 0.000 0.286 33 V C -0.940 175.080 176.094 -0.123 0.000 1.026 33 V CA -0.769 61.521 62.300 -0.017 0.000 0.868 33 V CB 0.802 32.620 31.823 -0.008 0.000 0.982 33 V HN 0.754 nan 8.190 nan 0.000 0.443 34 F N 3.134 123.148 119.950 0.107 0.000 2.382 34 F HA 0.430 4.957 4.527 -0.000 0.000 0.361 34 F C 0.381 176.240 175.800 0.098 0.000 1.109 34 F CA -0.811 57.230 58.000 0.069 0.000 1.031 34 F CB 1.187 40.244 39.000 0.095 0.000 1.234 34 F HN 0.398 nan 8.300 nan 0.000 0.445 35 N N 2.786 121.548 118.700 0.104 0.000 2.415 35 N HA 0.071 4.811 4.740 -0.000 0.000 0.246 35 N C -0.144 175.436 175.510 0.116 0.000 1.078 35 N CA 0.005 53.083 53.050 0.047 0.000 0.942 35 N CB 0.224 38.525 38.487 -0.309 0.000 1.140 35 N HN 0.474 nan 8.380 nan 0.000 0.501 36 Y N 2.321 122.676 120.300 0.090 0.000 2.461 36 Y HA 0.264 4.814 4.550 -0.000 0.000 0.277 36 Y C 1.684 177.456 175.900 -0.213 0.000 1.182 36 Y CA 0.597 58.745 58.100 0.079 0.000 1.276 36 Y CB -0.161 38.355 38.460 0.092 0.000 1.087 36 Y HN 0.735 nan 8.280 nan 0.000 0.519 40 T N -2.438 112.182 114.554 0.109 0.000 2.792 40 T HA 0.710 5.060 4.350 -0.000 0.000 0.303 40 T C 0.581 175.304 174.700 0.037 0.000 1.310 40 T CA -0.252 61.890 62.100 0.069 0.000 1.007 40 T CB 1.622 70.538 68.868 0.080 0.000 1.335 40 T HN 0.226 nan 8.240 nan 0.000 0.504 41 A N -0.115 122.722 122.820 0.028 0.000 2.168 41 A HA 0.173 4.493 4.320 -0.000 0.000 0.215 41 A C 1.542 179.140 177.584 0.024 0.000 1.152 41 A CA 1.056 53.104 52.037 0.019 0.000 0.716 41 A CB -0.825 18.185 19.000 0.018 0.000 0.794 41 A HN 0.836 nan 8.150 nan 0.000 0.465 42 E N 0.841 121.062 120.200 0.034 0.000 2.479 42 E HA 0.063 4.413 4.350 -0.000 0.000 0.193 42 E C -0.683 175.941 176.600 0.041 0.000 1.049 42 E CA -0.093 56.327 56.400 0.034 0.000 0.870 42 E CB 0.024 29.745 29.700 0.035 0.000 0.944 42 E HN 0.429 nan 8.360 nan 0.000 0.492 43 D N 0.490 120.920 120.400 0.050 0.000 2.417 43 D HA -0.035 4.604 4.640 -0.000 0.000 0.250 43 D C 0.950 177.273 176.300 0.038 0.000 1.166 43 D CA 0.070 54.107 54.000 0.062 0.000 0.881 43 D CB 1.202 42.044 40.800 0.072 0.000 1.164 43 D HN -0.229 nan 8.370 nan 0.000 0.467 44 K N 1.188 121.611 120.400 0.039 0.000 2.211 44 K HA 0.022 4.342 4.320 -0.000 0.000 0.203 44 K C 1.013 177.623 176.600 0.017 0.000 1.050 44 K CA 0.905 57.206 56.287 0.024 0.000 0.945 44 K CB -0.023 32.491 32.500 0.023 0.000 0.732 44 K HN 0.564 nan 8.250 nan 0.000 0.451 45 A N 1.387 124.222 122.820 0.026 0.000 2.650 45 A HA 0.471 4.791 4.320 -0.000 0.000 0.320 45 A C 0.081 177.665 177.584 -0.001 0.000 1.466 45 A CA -0.246 51.798 52.037 0.012 0.000 1.099 45 A CB 0.188 19.205 19.000 0.029 0.000 1.136 45 A HN 0.188 nan 8.150 nan 0.000 0.532 46 S N 2.473 118.165 115.700 -0.013 0.000 2.554 46 S HA 0.704 5.174 4.470 -0.000 0.000 0.278 46 S C -0.333 174.247 174.600 -0.034 0.000 1.242 46 S CA -0.443 57.745 58.200 -0.020 0.000 1.051 46 S CB 0.219 63.410 63.200 -0.015 0.000 0.986 46 S HN 0.562 nan 8.310 nan 0.000 0.502 47 L N 3.726 124.927 121.223 -0.036 0.000 2.334 47 L HA 0.558 4.898 4.340 -0.000 0.000 0.276 47 L C 0.664 177.513 176.870 -0.035 0.000 1.014 47 L CA -0.816 53.998 54.840 -0.043 0.000 0.815 47 L CB 2.243 44.278 42.059 -0.040 0.000 1.268 47 L HN 0.770 nan 8.230 nan 0.000 0.428 48 T N -2.745 111.772 114.554 -0.062 0.000 2.922 48 T HA 0.252 4.602 4.350 -0.000 0.000 0.281 48 T C 0.856 175.520 174.700 -0.060 0.000 1.005 48 T CA -0.437 61.616 62.100 -0.079 0.000 0.982 48 T CB 0.817 69.575 68.868 -0.184 0.000 1.158 48 T HN 0.558 nan 8.240 nan 0.000 0.566 49 Y N -0.025 120.262 120.300 -0.021 0.000 2.439 49 Y HA 0.361 4.911 4.550 -0.000 0.000 0.292 49 Y C 0.623 176.505 175.900 -0.029 0.000 1.130 49 Y CA -0.518 57.570 58.100 -0.020 0.000 1.254 49 Y CB -1.126 37.324 38.460 -0.017 0.000 1.000 49 Y HN 0.305 nan 8.280 nan 0.000 0.554 53 G N 1.180 109.972 108.800 -0.013 0.000 2.403 53 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.216 53 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.216 53 G C 1.453 176.319 174.900 -0.057 0.000 1.154 53 G CA 1.010 46.094 45.100 -0.026 0.000 0.784 53 G HN 0.182 nan 8.290 nan 0.000 0.538 54 L N 0.075 121.257 121.223 -0.068 0.000 2.056 54 L HA 0.165 4.505 4.340 -0.000 0.000 0.207 54 L C 2.498 179.314 176.870 -0.090 0.000 1.078 54 L CA 1.305 56.096 54.840 -0.081 0.000 0.749 54 L CB -0.561 41.445 42.059 -0.089 0.000 0.901 54 L HN 0.177 nan 8.230 nan 0.000 0.433 55 L N -0.117 121.047 121.223 -0.098 0.000 2.056 55 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 55 L C 2.542 179.339 176.870 -0.123 0.000 1.078 55 L CA 1.990 56.758 54.840 -0.120 0.000 0.749 55 L CB -1.137 40.846 42.059 -0.126 0.000 0.901 55 L HN 0.284 nan 8.230 nan 0.000 0.433 56 A N -0.450 122.310 122.820 -0.101 0.000 1.917 56 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 56 A C 2.352 179.885 177.584 -0.085 0.000 1.182 56 A CA 1.927 53.908 52.037 -0.093 0.000 0.633 56 A CB -1.655 17.301 19.000 -0.073 0.000 0.819 56 A HN 0.541 nan 8.150 nan 0.000 0.448 57 G N -0.242 108.510 108.800 -0.079 0.000 2.421 57 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.216 57 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.216 57 G C 1.537 176.411 174.900 -0.043 0.000 1.171 57 G CA 1.073 46.131 45.100 -0.071 0.000 0.775 57 G HN 0.491 nan 8.290 nan 0.000 0.543 58 I N 0.434 120.980 120.570 -0.041 0.000 2.208 58 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 58 I C 2.673 178.837 176.117 0.078 0.000 1.097 58 I CA 0.845 62.150 61.300 0.008 0.000 1.363 58 I CB -0.159 37.812 38.000 -0.049 0.000 1.051 58 I HN 0.133 nan 8.210 nan 0.000 0.413 59 L N -0.244 120.983 121.223 0.006 0.000 2.109 59 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 59 L C 2.422 179.287 176.870 -0.007 0.000 1.086 59 L CA 1.078 55.924 54.840 0.010 0.000 0.760 59 L CB -0.391 41.584 42.059 -0.140 0.000 0.910 59 L HN 0.269 nan 8.230 nan 0.000 0.437 60 L N -0.572 120.636 121.223 -0.025 0.000 2.095 60 L HA -0.079 4.261 4.340 -0.000 0.000 0.204 60 L C 2.252 179.119 176.870 -0.006 0.000 1.080 60 L CA 0.784 55.610 54.840 -0.023 0.000 0.759 60 L CB -0.420 41.615 42.059 -0.039 0.000 0.914 60 L HN 0.306 nan 8.230 nan 0.000 0.439 61 N N -0.350 118.350 118.700 -0.000 0.000 2.396 61 N HA -0.115 4.625 4.740 -0.000 0.000 0.180 61 N C 1.973 177.495 175.510 0.020 0.000 1.028 61 N CA 1.517 54.572 53.050 0.008 0.000 0.893 61 N CB 0.092 38.579 38.487 0.000 0.000 0.967 61 N HN 0.343 nan 8.380 nan 0.000 0.440 62 S N -0.656 115.068 115.700 0.039 0.000 2.470 62 S HA 0.147 4.617 4.470 -0.000 0.000 0.225 62 S C 1.554 176.124 174.600 -0.049 0.000 1.006 62 S CA 0.845 59.063 58.200 0.030 0.000 0.934 62 S CB 0.215 63.495 63.200 0.132 0.000 0.778 62 S HN 0.359 nan 8.310 nan 0.000 0.517 63 G N 0.790 109.562 108.800 -0.046 0.000 2.176 63 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.253 63 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.253 63 G C 0.937 175.759 174.900 -0.131 0.000 0.979 63 G CA 0.172 45.232 45.100 -0.068 0.000 0.641 63 G HN 1.246 nan 8.290 nan 0.000 0.530 64 A N -0.722 121.992 122.820 -0.178 0.000 2.121 64 A HA 0.647 4.966 4.320 -0.000 0.000 0.218 64 A C 1.453 178.871 177.584 -0.276 0.000 1.154 64 A CA 2.104 53.967 52.037 -0.290 0.000 0.679 64 A CB -0.100 18.711 19.000 -0.314 0.000 0.795 64 A HN 2.267 nan 8.150 nan 0.000 0.458 65 A N -1.260 121.467 122.820 -0.155 0.000 2.549 65 A HA 0.568 4.888 4.320 -0.000 0.000 0.297 65 A C -0.406 177.164 177.584 -0.023 0.000 1.061 65 A CA -0.352 51.621 52.037 -0.105 0.000 0.690 65 A CB 0.838 19.799 19.000 -0.065 0.000 1.287 65 A HN 0.055 nan 8.150 nan 0.000 0.402 66 D N -0.103 120.318 120.400 0.035 0.000 2.366 66 D HA 0.211 4.851 4.640 -0.000 0.000 0.205 66 D C -0.796 175.617 176.300 0.188 0.000 1.022 66 D CA 1.310 55.365 54.000 0.091 0.000 0.868 66 D CB 0.539 41.397 40.800 0.097 0.000 0.953 66 D HN 0.363 nan 8.370 nan 0.000 0.514 67 F N 0.550 120.512 119.950 0.020 0.000 2.641 67 F HA 0.327 4.854 4.527 -0.000 0.000 0.308 67 F C -1.482 174.363 175.800 0.074 0.000 1.105 67 F CA -0.866 57.181 58.000 0.078 0.000 0.964 67 F CB 1.853 40.916 39.000 0.105 0.000 1.294 67 F HN -0.437 nan 8.300 nan 0.000 0.442 68 V N 5.133 125.022 119.914 -0.041 0.000 2.487 68 V HA 0.535 4.655 4.120 -0.000 0.000 0.298 68 V C -1.022 175.191 176.094 0.199 0.000 1.028 68 V CA -0.856 61.492 62.300 0.080 0.000 0.860 68 V CB 1.767 33.569 31.823 -0.035 0.000 0.991 68 V HN 0.540 nan 8.190 nan 0.000 0.427 69 V N 4.404 124.494 119.914 0.294 0.000 2.347 69 V HA 0.665 4.785 4.120 -0.000 0.000 0.280 69 V C 0.227 176.474 176.094 0.255 0.000 1.021 69 V CA 0.146 62.647 62.300 0.336 0.000 0.847 69 V CB 1.408 33.441 31.823 0.350 0.000 0.990 69 V HN 1.021 nan 8.190 nan 0.000 0.444 70 T N 2.809 117.509 114.554 0.244 0.000 2.590 70 T HA 0.938 5.288 4.350 -0.000 0.000 0.282 70 T C -0.264 174.607 174.700 0.285 0.000 0.989 70 T CA 0.187 62.428 62.100 0.235 0.000 1.091 70 T CB 1.879 70.823 68.868 0.126 0.000 1.460 70 T HN 1.280 nan 8.240 nan 0.000 0.499 74 T N -1.238 113.243 114.554 -0.123 0.000 2.971 74 T HA 0.508 4.858 4.350 -0.000 0.000 0.252 74 T C 1.385 175.982 174.700 -0.172 0.000 1.022 74 T CA 1.339 63.361 62.100 -0.129 0.000 0.980 74 T CB 1.126 69.927 68.868 -0.112 0.000 1.044 74 T HN 2.086 nan 8.240 nan 0.000 0.501 81 A N 0.562 123.421 122.820 0.066 0.000 1.930 81 A HA 0.195 4.515 4.320 -0.000 0.000 0.215 81 A C 2.285 179.866 177.584 -0.005 0.000 1.176 81 A CA 1.746 53.815 52.037 0.053 0.000 0.632 81 A CB -0.378 18.684 19.000 0.104 0.000 0.819 81 A HN 0.358 nan 8.150 nan 0.000 0.445 82 A N 0.340 123.153 122.820 -0.012 0.000 1.898 82 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 82 A C 1.813 179.347 177.584 -0.083 0.000 1.181 82 A CA 1.580 53.588 52.037 -0.049 0.000 0.620 82 A CB -0.548 18.425 19.000 -0.045 0.000 0.819 82 A HN 0.509 nan 8.150 nan 0.000 0.442 83 N N 0.245 118.903 118.700 -0.071 0.000 2.550 83 N HA 0.100 4.840 4.740 -0.000 0.000 0.186 83 N C 0.810 176.258 175.510 -0.103 0.000 1.110 83 N CA 0.781 53.772 53.050 -0.099 0.000 0.912 83 N CB -0.331 38.124 38.487 -0.053 0.000 0.968 83 N HN 0.536 nan 8.380 nan 0.000 0.448 87 G N -0.036 108.639 108.800 -0.207 0.000 2.180 87 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.263 87 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.263 87 G C -0.086 174.667 174.900 -0.245 0.000 0.989 87 G CA 0.431 45.450 45.100 -0.135 0.000 0.692 87 G HN 0.682 nan 8.290 nan 0.000 0.526 88 V N 0.295 119.922 119.914 -0.477 0.000 2.398 88 V HA 0.700 4.820 4.120 -0.000 0.000 0.286 88 V C -0.360 175.316 176.094 -0.697 0.000 1.026 88 V CA -0.618 61.452 62.300 -0.383 0.000 0.868 88 V CB 1.280 32.968 31.823 -0.226 0.000 0.982 88 V HN 0.202 nan 8.190 nan 0.000 0.443 89 F N 3.684 123.629 119.950 -0.009 0.000 2.552 89 F HA 0.433 4.960 4.527 -0.000 0.000 0.369 89 F C 0.116 175.969 175.800 0.088 0.000 1.112 89 F CA -0.384 57.638 58.000 0.037 0.000 1.129 89 F CB 1.321 40.342 39.000 0.035 0.000 1.360 89 F HN 0.482 nan 8.300 nan 0.000 0.473 90 C N 2.977 122.359 119.300 0.138 0.000 2.281 90 C HA 0.862 5.322 4.460 -0.000 0.000 0.325 90 C C 0.760 175.762 174.990 0.020 0.000 1.282 90 C CA -0.250 58.803 59.018 0.059 0.000 1.640 90 C CB -0.514 27.207 27.740 -0.031 0.000 2.288 90 C HN 0.952 nan 8.230 nan 0.000 0.507 91 G N 4.680 113.362 108.800 -0.195 0.000 2.425 91 G HA2 0.533 4.493 3.960 -0.000 0.000 0.302 91 G HA3 0.533 4.493 3.960 -0.000 0.000 0.302 91 G C -1.084 173.602 174.900 -0.357 0.000 1.159 91 G CA -0.468 44.338 45.100 -0.489 0.000 0.865 91 G HN 0.830 nan 8.290 nan 0.000 0.515 92 L N 2.542 123.618 121.223 -0.245 0.000 2.277 92 L HA 0.598 4.938 4.340 -0.000 0.000 0.284 92 L C -0.519 176.241 176.870 -0.183 0.000 1.028 92 L CA -0.514 54.219 54.840 -0.177 0.000 0.835 92 L CB 1.357 43.347 42.059 -0.116 0.000 1.215 92 L HN 0.200 nan 8.230 nan 0.000 0.425 93 V N 6.630 126.436 119.914 -0.180 0.000 2.495 93 V HA 0.413 4.533 4.120 -0.000 0.000 0.298 93 V C 0.547 176.588 176.094 -0.088 0.000 1.031 93 V CA -0.479 61.738 62.300 -0.138 0.000 0.871 93 V CB 1.728 33.462 31.823 -0.148 0.000 0.988 93 V HN 0.695 nan 8.190 nan 0.000 0.432 94 I N 2.191 122.724 120.570 -0.063 0.000 3.196 94 I HA 0.212 4.382 4.170 -0.000 0.000 0.248 94 I C 0.666 176.759 176.117 -0.039 0.000 1.105 94 I CA 0.726 61.998 61.300 -0.047 0.000 1.482 94 I CB -0.127 37.849 38.000 -0.040 0.000 1.400 94 I HN 0.823 nan 8.210 nan 0.000 0.464 95 D N 0.661 121.041 120.400 -0.033 0.000 2.467 95 D HA 0.304 4.944 4.640 -0.000 0.000 0.245 95 D C -2.429 173.857 176.300 -0.023 0.000 1.038 95 D CA -1.897 52.084 54.000 -0.032 0.000 1.038 95 D CB 0.827 41.610 40.800 -0.027 0.000 1.278 95 D HN -0.182 nan 8.370 nan 0.000 0.564 96 P HA 0.005 nan 4.420 nan 0.000 0.222 96 P C 0.988 178.310 177.300 0.036 0.000 1.153 96 P CA 1.182 64.278 63.100 -0.006 0.000 0.798 96 P CB 0.149 31.834 31.700 -0.024 0.000 0.796 97 T N -0.631 113.931 114.554 0.014 0.000 2.821 97 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 97 T C 1.285 176.038 174.700 0.087 0.000 1.046 97 T CA 1.345 63.468 62.100 0.039 0.000 1.139 97 T CB -0.874 67.980 68.868 -0.024 0.000 0.871 97 T HN 0.127 nan 8.240 nan 0.000 0.454 98 D N 1.540 121.967 120.400 0.045 0.000 2.104 98 D HA -0.063 4.577 4.640 -0.000 0.000 0.194 98 D C 2.385 178.737 176.300 0.087 0.000 0.994 98 D CA 1.356 55.384 54.000 0.046 0.000 0.830 98 D CB -0.463 40.339 40.800 0.003 0.000 0.959 98 D HN 0.400 nan 8.370 nan 0.000 0.452 99 A N 0.727 123.592 122.820 0.075 0.000 1.858 99 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 99 A C 2.168 179.834 177.584 0.136 0.000 1.190 99 A CA 1.367 53.464 52.037 0.100 0.000 0.617 99 A CB -1.160 17.861 19.000 0.035 0.000 0.827 99 A HN 0.265 nan 8.150 nan 0.000 0.443 100 F N 0.798 120.752 119.950 0.006 0.000 2.065 100 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 100 F C 1.918 177.720 175.800 0.004 0.000 1.112 100 F CA 2.080 60.072 58.000 -0.013 0.000 1.212 100 F CB -0.388 38.578 39.000 -0.057 0.000 0.975 100 F HN 0.149 nan 8.300 nan 0.000 0.476 101 L N -0.996 120.180 121.223 -0.080 0.000 2.083 101 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 101 L C 2.453 179.280 176.870 -0.071 0.000 1.083 101 L CA 1.385 56.138 54.840 -0.144 0.000 0.752 101 L CB -0.947 41.118 42.059 0.009 0.000 0.899 101 L HN 0.271 nan 8.230 nan 0.000 0.433 102 F N 1.142 121.030 119.950 -0.105 0.000 2.102 102 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 102 F C 2.240 177.998 175.800 -0.071 0.000 1.105 102 F CA 1.616 59.586 58.000 -0.051 0.000 1.239 102 F CB -0.717 38.287 39.000 0.006 0.000 0.991 102 F HN -0.030 nan 8.300 nan 0.000 0.474 103 G N -0.604 108.104 108.800 -0.154 0.000 2.422 103 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.218 103 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.218 103 G C 1.444 176.168 174.900 -0.293 0.000 1.146 103 G CA 0.678 45.627 45.100 -0.251 0.000 0.769 103 G HN 0.365 nan 8.290 nan 0.000 0.547 104 Q N -0.256 119.326 119.800 -0.364 0.000 2.250 104 Q HA 0.216 4.556 4.340 -0.000 0.000 0.200 104 Q C 2.592 178.477 176.000 -0.191 0.000 0.941 104 Q CA 0.511 56.126 55.803 -0.315 0.000 0.872 104 Q CB 0.171 28.607 28.738 -0.504 0.000 0.965 104 Q HN 0.578 nan 8.270 nan 0.000 0.480 105 I N -0.152 120.315 120.570 -0.173 0.000 2.810 105 I HA -0.086 4.084 4.170 -0.000 0.000 0.262 105 I C 0.934 176.966 176.117 -0.141 0.000 1.131 105 I CA 0.720 61.959 61.300 -0.102 0.000 1.453 105 I CB 0.103 38.084 38.000 -0.032 0.000 1.161 105 I HN 0.118 nan 8.210 nan 0.000 0.444 106 N N -0.357 118.208 118.700 -0.226 0.000 2.454 106 N HA -0.056 4.684 4.740 -0.000 0.000 0.177 106 N C -0.066 175.202 175.510 -0.403 0.000 1.049 106 N CA 0.100 52.981 53.050 -0.282 0.000 0.887 106 N CB 0.297 38.634 38.487 -0.249 0.000 1.095 106 N HN 0.026 nan 8.380 nan 0.000 0.446 107 D N 0.583 120.679 120.400 -0.507 0.000 2.740 107 D HA -0.128 4.512 4.640 -0.000 0.000 0.231 107 D C 0.226 176.322 176.300 -0.340 0.000 1.194 107 D CA 0.804 54.568 54.000 -0.392 0.000 0.673 107 D CB -1.173 39.501 40.800 -0.210 0.000 0.995 107 D HN 0.377 nan 8.370 nan 0.000 0.411 108 G N 0.672 109.125 108.800 -0.578 0.000 2.621 108 G HA2 0.334 4.294 3.960 -0.000 0.000 0.271 108 G HA3 0.334 4.294 3.960 -0.000 0.000 0.271 108 G C 0.971 175.934 174.900 0.106 0.000 1.236 108 G CA -0.041 45.007 45.100 -0.088 0.000 0.958 108 G HN 0.397 nan 8.290 nan 0.000 0.512 109 N N -1.423 117.292 118.700 0.025 0.000 2.200 109 N HA 0.458 5.198 4.740 -0.000 0.000 0.224 109 N C -0.133 174.819 175.510 -0.930 0.000 1.179 109 N CA 0.198 53.075 53.050 -0.289 0.000 0.877 109 N CB 0.993 39.461 38.487 -0.032 0.000 1.072 109 N HN 0.690 nan 8.380 nan 0.000 0.519 110 A N 0.405 122.778 122.820 -0.745 0.000 2.604 110 A HA 0.724 5.044 4.320 -0.000 0.000 0.295 110 A C -1.422 176.038 177.584 -0.205 0.000 1.067 110 A CA -0.987 50.682 52.037 -0.613 0.000 0.683 110 A CB 1.030 19.883 19.000 -0.245 0.000 1.281 110 A HN 0.338 nan 8.150 nan 0.000 0.407 111 I N -1.357 119.194 120.570 -0.032 0.000 2.647 111 I HA 0.875 5.045 4.170 -0.000 0.000 0.295 111 I C -0.333 175.803 176.117 0.032 0.000 1.078 111 I CA -0.547 60.756 61.300 0.004 0.000 1.048 111 I CB 2.108 40.195 38.000 0.146 0.000 1.239 111 I HN 0.555 nan 8.210 nan 0.000 0.421 115 Y N -0.393 119.837 120.300 -0.117 0.000 2.467 115 Y HA 0.248 4.798 4.550 -0.000 0.000 0.250 115 Y C 1.906 177.557 175.900 -0.414 0.000 1.155 115 Y CA 0.339 58.159 58.100 -0.467 0.000 1.249 115 Y CB 0.700 38.878 38.460 -0.470 0.000 1.146 115 Y HN 0.234 nan 8.280 nan 0.000 0.524 116 S N -1.151 114.539 115.700 -0.016 0.000 3.039 116 S HA 0.073 4.543 4.470 -0.000 0.000 0.251 116 S C 0.566 175.228 174.600 0.103 0.000 1.064 116 S CA -0.469 57.764 58.200 0.055 0.000 0.822 116 S CB 0.398 63.609 63.200 0.019 0.000 0.802 116 S HN 0.108 nan 8.310 nan 0.000 0.519 117 K N 1.729 122.159 120.400 0.050 0.000 2.412 117 K HA 0.326 4.646 4.320 -0.000 0.000 0.284 117 K C 0.888 177.536 176.600 0.080 0.000 1.046 117 K CA 0.928 57.240 56.287 0.041 0.000 0.999 117 K CB -0.095 32.403 32.500 -0.002 0.000 0.941 117 K HN 0.419 nan 8.250 nan 0.000 0.474 118 G N 3.982 112.827 108.800 0.074 0.000 2.179 118 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 118 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 118 G C -0.150 174.814 174.900 0.107 0.000 0.977 118 G CA 0.085 45.223 45.100 0.063 0.000 0.641 118 G HN 0.629 nan 8.290 nan 0.000 0.533 119 F N 2.593 122.556 119.950 0.022 0.000 2.499 119 F HA 0.572 5.099 4.527 -0.000 0.000 0.353 119 F C 1.078 176.915 175.800 0.061 0.000 1.196 119 F CA 0.468 58.502 58.000 0.058 0.000 1.244 119 F CB 0.110 39.168 39.000 0.096 0.000 1.577 119 F HN 0.235 nan 8.300 nan 0.000 0.614 120 G N 2.527 111.296 108.800 -0.052 0.000 3.286 120 G HA2 0.107 4.067 3.960 -0.000 0.000 0.166 120 G HA3 0.107 4.067 3.960 -0.000 0.000 0.166 120 G C -1.095 173.827 174.900 0.038 0.000 1.155 120 G CA -0.593 44.507 45.100 -0.000 0.000 0.871 120 G HN 0.236 nan 8.290 nan 0.000 0.637 121 W N 0.716 121.966 121.300 -0.084 0.000 2.314 121 W HA 0.362 5.022 4.660 -0.000 0.000 0.339 121 W C 1.289 177.728 176.519 -0.133 0.000 1.293 121 W CA 0.685 57.980 57.345 -0.084 0.000 1.288 121 W CB -0.372 29.058 29.460 -0.050 0.000 1.186 121 W HN 1.223 nan 8.180 nan 0.000 0.566 122 A N 1.909 124.771 122.820 0.071 0.000 3.132 122 A HA -0.256 4.064 4.320 -0.000 0.000 0.266 122 A C 1.797 179.301 177.584 -0.132 0.000 1.216 122 A CA 1.950 53.964 52.037 -0.038 0.000 0.985 122 A CB -1.934 17.059 19.000 -0.011 0.000 1.102 122 A HN 1.286 nan 8.150 nan 0.000 0.833 123 A N 0.237 122.887 122.820 -0.283 0.000 1.986 123 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 123 A C 1.848 179.179 177.584 -0.422 0.000 1.171 123 A CA 2.065 53.759 52.037 -0.573 0.000 0.640 123 A CB -0.428 17.677 19.000 -1.492 0.000 0.811 123 A HN 1.278 nan 8.150 nan 0.000 0.451 124 E N -0.101 119.942 120.200 -0.261 0.000 2.347 124 E HA -0.098 4.252 4.350 -0.000 0.000 0.196 124 E C 1.371 177.957 176.600 -0.024 0.000 1.008 124 E CA 0.850 57.236 56.400 -0.024 0.000 0.852 124 E CB -0.374 29.369 29.700 0.071 0.000 0.783 124 E HN 0.452 nan 8.360 nan 0.000 0.505 125 L N 1.263 122.448 121.223 -0.064 0.000 2.249 125 L HA 0.072 4.412 4.340 -0.000 0.000 0.207 125 L C 2.251 179.077 176.870 -0.073 0.000 1.090 125 L CA 1.252 56.062 54.840 -0.050 0.000 0.802 125 L CB -1.140 40.891 42.059 -0.046 0.000 0.947 125 L HN 0.159 nan 8.230 nan 0.000 0.453 126 N N -0.197 118.446 118.700 -0.095 0.000 2.223 126 N HA -0.158 4.582 4.740 -0.000 0.000 0.185 126 N C 1.804 177.221 175.510 -0.154 0.000 1.016 126 N CA 1.095 54.083 53.050 -0.103 0.000 0.863 126 N CB -0.064 38.364 38.487 -0.097 0.000 0.983 126 N HN 0.262 nan 8.380 nan 0.000 0.429 127 L N 0.158 121.281 121.223 -0.167 0.000 2.017 127 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 127 L C 2.429 178.909 176.870 -0.649 0.000 1.073 127 L CA 1.346 55.955 54.840 -0.385 0.000 0.745 127 L CB -0.570 41.399 42.059 -0.149 0.000 0.894 127 L HN 0.374 nan 8.230 nan 0.000 0.432 128 Q N -0.307 119.350 119.800 -0.239 0.000 2.124 128 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 128 Q C 1.798 177.761 176.000 -0.060 0.000 0.977 128 Q CA 1.510 57.281 55.803 -0.053 0.000 0.850 128 Q CB -0.160 28.604 28.738 0.042 0.000 0.901 128 Q HN 0.496 nan 8.270 nan 0.000 0.429 129 D N 0.055 120.398 120.400 -0.095 0.000 2.144 129 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 129 D C 1.934 178.189 176.300 -0.074 0.000 0.984 129 D CA 0.795 54.759 54.000 -0.060 0.000 0.834 129 D CB -0.055 40.709 40.800 -0.061 0.000 0.955 129 D HN 0.030 nan 8.370 nan 0.000 0.465 130 V N 0.570 120.383 119.914 -0.168 0.000 2.453 130 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 130 V C 1.963 177.993 176.094 -0.106 0.000 1.048 130 V CA 1.172 63.379 62.300 -0.154 0.000 1.049 130 V CB -0.504 31.197 31.823 -0.203 0.000 0.672 130 V HN 0.154 nan 8.190 nan 0.000 0.457 131 Y N 0.647 120.924 120.300 -0.039 0.000 2.293 131 Y HA -0.099 4.451 4.550 -0.000 0.000 0.291 131 Y C 2.586 178.431 175.900 -0.093 0.000 1.137 131 Y CA 0.741 58.785 58.100 -0.094 0.000 1.202 131 Y CB -0.775 37.807 38.460 0.203 0.000 0.990 131 Y HN 0.184 nan 8.280 nan 0.000 0.537 132 R N 0.044 120.624 120.500 0.134 0.000 2.152 132 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 132 R C 1.915 178.253 176.300 0.062 0.000 1.117 132 R CA 0.956 57.126 56.100 0.115 0.000 0.981 132 R CB -0.013 30.337 30.300 0.085 0.000 0.870 132 R HN 0.168 nan 8.270 nan 0.000 0.451 133 K N 0.369 120.777 120.400 0.014 0.000 2.243 133 K HA 0.020 4.340 4.320 -0.000 0.000 0.201 133 K C 1.944 178.524 176.600 -0.033 0.000 1.051 133 K CA 0.714 57.028 56.287 0.046 0.000 0.970 133 K CB 0.171 32.725 32.500 0.089 0.000 0.755 133 K HN 0.231 nan 8.250 nan 0.000 0.465 134 L N -0.783 120.293 121.223 -0.246 0.000 2.249 134 L HA 0.050 4.390 4.340 -0.000 0.000 0.207 134 L C 0.973 177.581 176.870 -0.436 0.000 1.090 134 L CA 0.628 55.163 54.840 -0.509 0.000 0.802 134 L CB 0.035 41.422 42.059 -1.121 0.000 0.947 134 L HN -0.028 nan 8.230 nan 0.000 0.453 135 F N -1.587 118.359 119.950 -0.007 0.000 2.654 135 F HA 0.293 4.820 4.527 -0.000 0.000 0.303 135 F C 0.157 176.068 175.800 0.185 0.000 1.099 135 F CA -0.942 57.065 58.000 0.011 0.000 1.270 135 F CB 0.036 39.014 39.000 -0.038 0.000 1.024 135 F HN -0.143 nan 8.300 nan 0.000 0.548 136 D N 0.055 120.603 120.400 0.246 0.000 2.629 136 D HA 0.520 5.160 4.640 -0.000 0.000 0.250 136 D C 0.178 176.559 176.300 0.134 0.000 1.126 136 D CA 0.491 54.601 54.000 0.184 0.000 0.852 136 D CB 1.724 42.611 40.800 0.145 0.000 1.335 136 D HN 0.328 nan 8.370 nan 0.000 0.518 137 G N 2.731 111.602 108.800 0.118 0.000 2.712 137 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.683 137 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.683 137 G C -0.625 174.326 174.900 0.084 0.000 1.320 137 G CA -0.820 44.336 45.100 0.095 0.000 0.847 137 G HN 0.523 nan 8.290 nan 0.000 0.553 138 E N 0.717 120.957 120.200 0.065 0.000 2.373 138 E HA 0.370 4.720 4.350 -0.000 0.000 0.267 138 E C 0.741 177.353 176.600 0.020 0.000 1.032 138 E CA -0.318 56.109 56.400 0.045 0.000 0.889 138 E CB 0.698 30.419 29.700 0.036 0.000 0.984 138 E HN 0.433 nan 8.360 nan 0.000 0.425 139 R N 0.513 121.015 120.500 0.003 0.000 2.607 139 R HA 0.348 4.688 4.340 -0.000 0.000 0.261 139 R C 0.798 177.064 176.300 -0.058 0.000 1.051 139 R CA -0.276 55.798 56.100 -0.043 0.000 1.110 139 R CB 0.632 30.910 30.300 -0.038 0.000 1.158 139 R HN 0.884 nan 8.270 nan 0.000 0.543 140 G N 0.677 109.415 108.800 -0.103 0.000 2.258 140 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.274 140 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.274 140 G C 0.622 175.483 174.900 -0.065 0.000 1.021 140 G CA 0.585 45.626 45.100 -0.099 0.000 0.798 140 G HN 0.503 nan 8.290 nan 0.000 0.507 141 L N -0.018 121.173 121.223 -0.052 0.000 2.492 141 L HA 0.353 4.693 4.340 -0.000 0.000 0.223 141 L C 1.697 178.563 176.870 -0.007 0.000 1.132 141 L CA 0.552 55.383 54.840 -0.015 0.000 0.850 141 L CB -0.662 41.405 42.059 0.014 0.000 0.966 141 L HN 1.085 nan 8.230 nan 0.000 0.454 142 G N -0.085 108.700 108.800 -0.026 0.000 2.722 142 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.686 142 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.686 142 G C -1.346 173.614 174.900 0.100 0.000 1.282 142 G CA -0.609 44.495 45.100 0.007 0.000 0.817 142 G HN 0.103 nan 8.290 nan 0.000 0.605 143 Y N 2.235 122.525 120.300 -0.017 0.000 2.390 143 Y HA 0.564 5.114 4.550 -0.000 0.000 0.324 143 Y C -2.350 173.574 175.900 0.039 0.000 1.151 143 Y CA -1.774 56.355 58.100 0.049 0.000 1.053 143 Y CB 1.979 40.519 38.460 0.135 0.000 1.277 143 Y HN 0.649 nan 8.280 nan 0.000 0.432 144 P HA 0.177 nan 4.420 nan 0.000 0.268 144 P C 0.649 177.792 177.300 -0.263 0.000 1.205 144 P CA -0.089 62.646 63.100 -0.609 0.000 0.771 144 P CB 0.876 32.344 31.700 -0.387 0.000 0.858 145 R N 1.353 121.699 120.500 -0.255 0.000 2.211 145 R HA -0.152 4.188 4.340 -0.000 0.000 0.240 145 R C 2.285 178.542 176.300 -0.072 0.000 1.144 145 R CA 1.939 57.981 56.100 -0.097 0.000 0.992 145 R CB -1.912 28.351 30.300 -0.063 0.000 0.869 145 R HN 0.816 nan 8.270 nan 0.000 0.462 146 E N 0.771 120.916 120.200 -0.091 0.000 2.358 146 E HA -0.037 4.313 4.350 -0.000 0.000 0.195 146 E C 1.798 178.371 176.600 -0.045 0.000 1.010 146 E CA 0.918 57.282 56.400 -0.060 0.000 0.856 146 E CB -0.421 29.243 29.700 -0.061 0.000 0.795 146 E HN 0.625 nan 8.360 nan 0.000 0.504 147 R N -0.761 119.710 120.500 -0.047 0.000 2.427 147 R HA 0.460 4.800 4.340 -0.000 0.000 0.262 147 R C 2.316 178.602 176.300 -0.023 0.000 0.943 147 R CA 0.475 56.558 56.100 -0.029 0.000 1.081 147 R CB 0.439 30.726 30.300 -0.020 0.000 1.166 147 R HN 0.336 nan 8.270 nan 0.000 0.534 148 A N 1.536 124.341 122.820 -0.025 0.000 1.917 148 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 148 A C 1.947 179.517 177.584 -0.023 0.000 1.182 148 A CA 1.366 53.390 52.037 -0.021 0.000 0.633 148 A CB -0.094 18.896 19.000 -0.017 0.000 0.819 148 A HN 0.141 nan 8.150 nan 0.000 0.448 149 E N -0.136 120.052 120.200 -0.021 0.000 2.046 149 E HA -0.000 4.350 4.350 -0.000 0.000 0.190 149 E C 1.069 177.655 176.600 -0.022 0.000 0.982 149 E CA 0.108 56.496 56.400 -0.021 0.000 0.800 149 E CB -0.310 29.380 29.700 -0.017 0.000 0.756 149 E HN 0.668 nan 8.360 nan 0.000 0.449 153 K N 0.903 121.279 120.400 -0.040 0.000 2.057 153 K HA 0.002 4.322 4.320 -0.000 0.000 0.207 153 K C 1.412 177.986 176.600 -0.042 0.000 1.049 153 K CA 1.692 57.958 56.287 -0.036 0.000 0.931 153 K CB -0.121 32.364 32.500 -0.025 0.000 0.714 153 K HN 0.145 nan 8.250 nan 0.000 0.440 154 N N 0.947 119.621 118.700 -0.044 0.000 2.188 154 N HA -0.105 4.635 4.740 -0.000 0.000 0.184 154 N C 1.626 177.092 175.510 -0.073 0.000 1.018 154 N CA 1.019 54.041 53.050 -0.045 0.000 0.858 154 N CB -0.081 38.385 38.487 -0.034 0.000 0.989 154 N HN 0.186 nan 8.380 nan 0.000 0.426 155 R N -0.004 120.435 120.500 -0.101 0.000 2.105 155 R HA -0.051 4.289 4.340 -0.000 0.000 0.239 155 R C 2.226 178.430 176.300 -0.160 0.000 1.135 155 R CA 1.338 57.339 56.100 -0.164 0.000 0.967 155 R CB -0.557 29.633 30.300 -0.183 0.000 0.861 155 R HN 0.236 nan 8.270 nan 0.000 0.442 156 G N 1.183 109.921 108.800 -0.103 0.000 2.402 156 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 156 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 156 G C 1.462 176.331 174.900 -0.051 0.000 1.162 156 G CA 0.411 45.466 45.100 -0.075 0.000 0.777 156 G HN 0.154 nan 8.290 nan 0.000 0.539 157 I N 0.215 120.760 120.570 -0.042 0.000 2.286 157 I HA -0.112 4.058 4.170 -0.000 0.000 0.248 157 I C 2.534 178.645 176.117 -0.010 0.000 1.115 157 I CA 0.455 61.743 61.300 -0.020 0.000 1.392 157 I CB -0.176 37.815 38.000 -0.015 0.000 1.065 157 I HN 0.166 nan 8.210 nan 0.000 0.418 158 L N 1.158 122.361 121.223 -0.033 0.000 2.056 158 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 158 L C 2.599 179.497 176.870 0.046 0.000 1.078 158 L CA 1.730 56.567 54.840 -0.005 0.000 0.749 158 L CB -0.686 41.335 42.059 -0.063 0.000 0.901 158 L HN 0.076 nan 8.230 nan 0.000 0.433 159 R N -0.243 120.237 120.500 -0.034 0.000 2.105 159 R HA -0.172 4.168 4.340 -0.000 0.000 0.239 159 R C 2.103 178.467 176.300 0.107 0.000 1.135 159 R CA 1.833 57.977 56.100 0.074 0.000 0.967 159 R CB -0.415 29.873 30.300 -0.020 0.000 0.861 159 R HN 0.573 nan 8.270 nan 0.000 0.442 160 E N 0.504 120.734 120.200 0.050 0.000 2.152 160 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 160 E C 1.947 178.576 176.600 0.049 0.000 0.983 160 E CA 0.643 57.068 56.400 0.042 0.000 0.818 160 E CB -0.055 29.657 29.700 0.021 0.000 0.758 160 E HN 0.111 nan 8.360 nan 0.000 0.467 161 L N 1.815 123.071 121.223 0.056 0.000 1.994 161 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 161 L C 2.247 179.156 176.870 0.065 0.000 1.071 161 L CA 1.919 56.791 54.840 0.054 0.000 0.745 161 L CB -0.260 41.833 42.059 0.056 0.000 0.892 161 L HN -0.138 nan 8.230 nan 0.000 0.431 162 K N -0.869 119.596 120.400 0.109 0.000 2.209 162 K HA -0.185 4.135 4.320 -0.000 0.000 0.204 162 K C 1.633 178.263 176.600 0.050 0.000 1.048 162 K CA 1.514 57.855 56.287 0.089 0.000 0.940 162 K CB -0.105 32.480 32.500 0.143 0.000 0.729 162 K HN 0.402 nan 8.250 nan 0.000 0.451 163 D N 0.079 120.518 120.400 0.065 0.000 2.178 163 D HA -0.094 4.546 4.640 -0.000 0.000 0.202 163 D C 1.600 177.913 176.300 0.021 0.000 0.974 163 D CA 1.151 55.175 54.000 0.039 0.000 0.841 163 D CB 0.040 40.866 40.800 0.044 0.000 0.953 163 D HN 0.354 nan 8.370 nan 0.000 0.478 164 A N 0.497 123.331 122.820 0.023 0.000 2.016 164 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 164 A C 2.296 179.884 177.584 0.007 0.000 1.162 164 A CA 1.668 53.713 52.037 0.014 0.000 0.662 164 A CB -0.135 18.875 19.000 0.016 0.000 0.812 164 A HN 0.293 nan 8.150 nan 0.000 0.450 165 S N -1.881 113.823 115.700 0.007 0.000 2.460 165 S HA 0.066 4.536 4.470 -0.000 0.000 0.226 165 S C 0.707 175.298 174.600 -0.014 0.000 1.057 165 S CA 0.275 58.473 58.200 -0.002 0.000 0.948 165 S CB -0.682 62.518 63.200 0.001 0.000 0.822 165 S HN 0.408 nan 8.310 nan 0.000 0.512 166 C N 3.475 122.763 119.300 -0.019 0.000 2.388 166 C HA 0.599 5.059 4.460 -0.000 0.000 0.362 166 C C 0.828 175.800 174.990 -0.030 0.000 1.266 166 C CA -1.091 57.906 59.018 -0.035 0.000 2.028 166 C CB 0.123 27.829 27.740 -0.058 0.000 2.440 166 C HN 0.500 nan 8.230 nan 0.000 0.547 167 R N 2.292 122.770 120.500 -0.036 0.000 2.679 167 R HA 0.209 4.549 4.340 -0.000 0.000 0.269 167 R C 0.614 176.889 176.300 -0.041 0.000 1.076 167 R CA -0.174 55.905 56.100 -0.035 0.000 1.160 167 R CB 0.524 30.800 30.300 -0.040 0.000 1.054 167 R HN 0.806 nan 8.270 nan 0.000 0.507 171 T N -0.116 114.362 114.554 -0.126 0.000 2.759 171 T HA -0.126 4.224 4.350 -0.000 0.000 0.269 171 T C 1.740 176.359 174.700 -0.135 0.000 1.042 171 T CA 2.045 64.072 62.100 -0.122 0.000 1.140 171 T CB -0.284 68.539 68.868 -0.076 0.000 0.864 171 T HN 0.182 nan 8.240 nan 0.000 0.455 172 V N 1.388 121.230 119.914 -0.119 0.000 2.343 172 V HA -0.095 4.025 4.120 -0.000 0.000 0.247 172 V C 2.460 178.474 176.094 -0.133 0.000 1.051 172 V CA 1.391 63.628 62.300 -0.105 0.000 1.036 172 V CB -0.599 31.173 31.823 -0.085 0.000 0.654 172 V HN 0.461 nan 8.190 nan 0.000 0.451 173 L N -0.587 120.524 121.223 -0.186 0.000 2.131 173 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 173 L C 2.435 179.094 176.870 -0.352 0.000 1.092 173 L CA 1.597 56.296 54.840 -0.236 0.000 0.759 173 L CB -0.485 41.399 42.059 -0.291 0.000 0.903 173 L HN 0.315 nan 8.230 nan 0.000 0.435 174 K N -0.907 119.230 120.400 -0.440 0.000 2.365 174 K HA -0.033 4.287 4.320 -0.000 0.000 0.197 174 K C 1.721 178.259 176.600 -0.104 0.000 1.042 174 K CA 1.413 57.487 56.287 -0.354 0.000 0.987 174 K CB 0.164 32.472 32.500 -0.320 0.000 0.779 174 K HN 0.387 nan 8.250 nan 0.000 0.484 175 T N -2.897 111.598 114.554 -0.098 0.000 3.003 175 T HA 0.162 4.512 4.350 -0.000 0.000 0.261 175 T C 0.575 175.251 174.700 -0.039 0.000 1.003 175 T CA -0.459 61.611 62.100 -0.051 0.000 0.917 175 T CB 0.181 69.017 68.868 -0.054 0.000 1.084 175 T HN -0.098 nan 8.240 nan 0.000 0.522 176 V N 2.879 122.765 119.914 -0.046 0.000 3.051 176 V HA 0.226 4.346 4.120 -0.000 0.000 0.306 176 V C 0.183 176.264 176.094 -0.022 0.000 1.083 176 V CA -0.595 61.682 62.300 -0.039 0.000 1.104 176 V CB 0.913 32.707 31.823 -0.049 0.000 1.027 176 V HN 0.553 nan 8.190 nan 0.000 0.483 177 D N 4.332 124.715 120.400 -0.029 0.000 2.502 177 D HA -0.047 4.593 4.640 -0.000 0.000 0.249 177 D C 0.854 177.142 176.300 -0.020 0.000 1.188 177 D CA 0.248 54.232 54.000 -0.025 0.000 0.890 177 D CB 1.242 42.021 40.800 -0.036 0.000 1.140 177 D HN 0.616 nan 8.370 nan 0.000 0.505 178 Q N 3.025 122.822 119.800 -0.005 0.000 2.291 178 Q HA -0.107 4.233 4.340 -0.000 0.000 0.205 178 Q C 0.909 176.896 176.000 -0.021 0.000 0.970 178 Q CA 0.875 56.681 55.803 0.004 0.000 0.876 178 Q CB 0.150 28.900 28.738 0.020 0.000 0.935 178 Q HN 0.606 nan 8.270 nan 0.000 0.455 179 D N 0.382 120.764 120.400 -0.030 0.000 2.123 179 D HA -0.094 4.546 4.640 -0.000 0.000 0.200 179 D C 1.960 178.227 176.300 -0.055 0.000 0.976 179 D CA 0.335 54.311 54.000 -0.041 0.000 0.831 179 D CB -0.079 40.699 40.800 -0.038 0.000 0.974 179 D HN 0.119 nan 8.370 nan 0.000 0.469 180 L N 0.657 121.846 121.223 -0.057 0.000 1.989 180 L HA -0.135 4.205 4.340 -0.000 0.000 0.211 180 L C 2.118 178.937 176.870 -0.086 0.000 1.071 180 L CA 1.338 56.134 54.840 -0.074 0.000 0.749 180 L CB -0.677 41.337 42.059 -0.075 0.000 0.890 180 L HN 0.018 nan 8.230 nan 0.000 0.431 181 L N -0.237 120.941 121.223 -0.074 0.000 2.042 181 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 181 L C 2.655 179.450 176.870 -0.124 0.000 1.076 181 L CA 1.808 56.596 54.840 -0.086 0.000 0.749 181 L CB -0.695 41.345 42.059 -0.032 0.000 0.893 181 L HN 0.278 nan 8.230 nan 0.000 0.432 182 R N -0.671 119.768 120.500 -0.101 0.000 2.075 182 R HA -0.032 4.308 4.340 -0.000 0.000 0.232 182 R C 2.242 178.459 176.300 -0.139 0.000 1.126 182 R CA 1.197 57.225 56.100 -0.120 0.000 0.963 182 R CB -0.659 29.592 30.300 -0.082 0.000 0.858 182 R HN 0.508 nan 8.270 nan 0.000 0.435 183 A N 1.371 124.125 122.820 -0.111 0.000 1.972 183 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 183 A C 2.353 179.860 177.584 -0.128 0.000 1.169 183 A CA 1.559 53.535 52.037 -0.101 0.000 0.635 183 A CB -0.515 18.437 19.000 -0.080 0.000 0.810 183 A HN 0.387 nan 8.150 nan 0.000 0.446 184 A N 0.318 123.044 122.820 -0.156 0.000 1.972 184 A HA -0.015 4.305 4.320 -0.000 0.000 0.219 184 A C 1.880 179.303 177.584 -0.269 0.000 1.169 184 A CA 1.463 53.395 52.037 -0.176 0.000 0.635 184 A CB -0.571 18.327 19.000 -0.170 0.000 0.810 184 A HN 1.077 nan 8.150 nan 0.000 0.446 185 I N -4.994 115.327 120.570 -0.415 0.000 3.974 185 I HA 0.525 4.695 4.170 -0.000 0.000 0.334 185 I C 1.385 177.183 176.117 -0.531 0.000 1.437 185 I CA 0.576 61.360 61.300 -0.859 0.000 1.113 185 I CB 0.267 37.409 38.000 -1.431 0.000 1.063 185 I HN 0.077 nan 8.210 nan 0.000 0.400 186 A N 1.406 124.084 122.820 -0.237 0.000 2.235 186 A HA 0.362 4.682 4.320 -0.000 0.000 0.208 186 A C 1.503 179.090 177.584 0.005 0.000 1.172 186 A CA 0.474 52.454 52.037 -0.096 0.000 0.786 186 A CB -0.995 17.965 19.000 -0.068 0.000 0.804 186 A HN 0.558 nan 8.150 nan 0.000 0.479 187 G N 0.525 109.355 108.800 0.050 0.000 2.414 187 G HA2 0.220 4.180 3.960 -0.000 0.000 0.236 187 G HA3 0.220 4.180 3.960 -0.000 0.000 0.236 187 G C 0.727 175.752 174.900 0.208 0.000 1.293 187 G CA 0.344 45.541 45.100 0.163 0.000 0.869 187 G HN 0.653 nan 8.290 nan 0.000 0.556 188 E N 1.128 121.447 120.200 0.198 0.000 2.333 188 E HA -0.125 4.225 4.350 -0.000 0.000 0.198 188 E C 0.911 177.599 176.600 0.147 0.000 1.007 188 E CA 0.764 57.252 56.400 0.147 0.000 0.845 188 E CB 0.065 29.824 29.700 0.098 0.000 0.766 188 E HN 0.302 nan 8.360 nan 0.000 0.507 189 K N -0.157 120.357 120.400 0.191 0.000 2.374 189 K HA 0.119 4.439 4.320 -0.000 0.000 0.202 189 K C 1.143 177.822 176.600 0.131 0.000 1.040 189 K CA -0.256 56.098 56.287 0.113 0.000 1.085 189 K CB -0.251 32.264 32.500 0.025 0.000 0.873 189 K HN 0.133 nan 8.250 nan 0.000 0.539 190 F N 2.487 122.502 119.950 0.107 0.000 2.087 190 F HA -0.338 4.189 4.527 -0.000 0.000 0.299 190 F C 1.967 177.873 175.800 0.177 0.000 1.100 190 F CA 2.095 60.196 58.000 0.168 0.000 1.226 190 F CB -0.073 39.012 39.000 0.141 0.000 0.983 190 F HN 0.060 nan 8.300 nan 0.000 0.479 191 A N -0.047 122.981 122.820 0.346 0.000 1.877 191 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 191 A C 2.226 179.960 177.584 0.251 0.000 1.186 191 A CA 1.711 54.001 52.037 0.422 0.000 0.620 191 A CB -1.204 18.107 19.000 0.519 0.000 0.822 191 A HN 0.619 nan 8.150 nan 0.000 0.443 192 E N -0.209 120.085 120.200 0.156 0.000 2.130 192 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 192 E C 1.773 178.400 176.600 0.044 0.000 0.998 192 E CA 1.496 57.950 56.400 0.090 0.000 0.806 192 E CB -0.205 29.524 29.700 0.049 0.000 0.738 192 E HN 0.633 nan 8.360 nan 0.000 0.459 193 L N -0.665 120.535 121.223 -0.040 0.000 2.307 193 L HA 0.052 4.392 4.340 -0.000 0.000 0.211 193 L C 2.118 178.949 176.870 -0.064 0.000 1.099 193 L CA 0.168 54.977 54.840 -0.052 0.000 0.816 193 L CB -0.152 41.662 42.059 -0.409 0.000 0.952 193 L HN 0.169 nan 8.230 nan 0.000 0.455 194 F N -0.357 119.374 119.950 -0.364 0.000 2.208 194 F HA -0.062 4.465 4.527 -0.000 0.000 0.282 194 F C 2.325 177.892 175.800 -0.389 0.000 1.071 194 F CA 0.982 58.666 58.000 -0.527 0.000 1.228 194 F CB -0.424 37.827 39.000 -1.248 0.000 1.088 194 F HN -0.145 nan 8.300 nan 0.000 0.512 195 Y N 0.900 121.126 120.300 -0.123 0.000 2.151 195 Y HA -0.132 4.418 4.550 -0.000 0.000 0.284 195 Y C -0.617 175.160 175.900 -0.206 0.000 1.166 195 Y CA 1.595 59.593 58.100 -0.170 0.000 1.163 195 Y CB -2.585 35.916 38.460 0.068 0.000 0.974 195 Y HN 0.151 nan 8.280 nan 0.000 0.511 196 P HA -0.036 nan 4.420 nan 0.000 0.234 196 P C 0.457 177.704 177.300 -0.089 0.000 1.167 196 P CA 1.320 64.411 63.100 -0.016 0.000 0.763 196 P CB 0.202 31.920 31.700 0.030 0.000 0.835 197 N N -2.590 115.976 118.700 -0.222 0.000 2.193 197 N HA 0.023 4.763 4.740 -0.000 0.000 0.210 197 N C -0.100 175.202 175.510 -0.347 0.000 1.215 197 N CA -0.096 52.800 53.050 -0.257 0.000 0.901 197 N CB 0.018 38.308 38.487 -0.327 0.000 1.060 197 N HN 0.091 nan 8.380 nan 0.000 0.508 198 C N 2.231 121.220 119.300 -0.517 0.000 2.648 198 C HA 0.186 4.646 4.460 -0.000 0.000 0.419 198 C C 1.625 176.464 174.990 -0.251 0.000 1.352 198 C CA 0.121 58.800 59.018 -0.565 0.000 1.816 198 C CB -0.238 26.960 27.740 -0.904 0.000 2.598 198 C HN 0.313 nan 8.230 nan 0.000 0.598 199 K N 1.981 122.280 120.400 -0.168 0.000 2.352 199 K HA 0.091 4.411 4.320 -0.000 0.000 0.194 199 K C 0.142 176.717 176.600 -0.041 0.000 1.038 199 K CA 0.242 56.480 56.287 -0.082 0.000 1.023 199 K CB 0.163 32.627 32.500 -0.060 0.000 0.840 199 K HN 0.667 nan 8.250 nan 0.000 0.519 200 D N 1.200 121.580 120.400 -0.033 0.000 2.412 200 D HA 0.041 4.681 4.640 -0.000 0.000 0.224 200 D C -0.226 176.107 176.300 0.055 0.000 1.093 200 D CA -0.120 53.890 54.000 0.018 0.000 0.850 200 D CB 1.270 42.092 40.800 0.036 0.000 1.046 200 D HN -0.079 nan 8.370 nan 0.000 0.507 201 D N 2.572 123.005 120.400 0.054 0.000 2.178 201 D HA -0.100 4.540 4.640 -0.000 0.000 0.201 201 D C 1.847 178.217 176.300 0.116 0.000 0.980 201 D CA 0.956 55.005 54.000 0.081 0.000 0.842 201 D CB 0.147 40.981 40.800 0.056 0.000 0.948 201 D HN 0.532 nan 8.370 nan 0.000 0.472 202 A N 0.355 123.236 122.820 0.102 0.000 1.902 202 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 202 A C 2.279 179.966 177.584 0.173 0.000 1.181 202 A CA 0.852 52.958 52.037 0.115 0.000 0.623 202 A CB -0.591 18.455 19.000 0.077 0.000 0.818 202 A HN 0.198 nan 8.150 nan 0.000 0.443 203 I N -0.471 120.206 120.570 0.179 0.000 2.286 203 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 203 I C 2.963 179.303 176.117 0.370 0.000 1.104 203 I CA 0.879 62.328 61.300 0.249 0.000 1.397 203 I CB -0.322 37.819 38.000 0.235 0.000 1.072 203 I HN 0.348 nan 8.210 nan 0.000 0.417 204 A N 1.127 124.170 122.820 0.371 0.000 1.908 204 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 204 A C 2.057 179.892 177.584 0.418 0.000 1.181 204 A CA 1.957 54.318 52.037 0.540 0.000 0.627 204 A CB -0.674 18.575 19.000 0.415 0.000 0.818 204 A HN 0.406 nan 8.150 nan 0.000 0.445 205 N N -1.335 117.523 118.700 0.264 0.000 2.058 205 N HA -0.182 4.558 4.740 -0.000 0.000 0.191 205 N C 1.625 177.235 175.510 0.166 0.000 1.037 205 N CA 1.809 54.963 53.050 0.174 0.000 0.848 205 N CB -0.720 37.849 38.487 0.137 0.000 1.021 205 N HN 0.657 nan 8.380 nan 0.000 0.422 206 Y N 1.562 121.934 120.300 0.120 0.000 2.181 206 Y HA -0.054 4.496 4.550 -0.000 0.000 0.288 206 Y C 2.165 178.121 175.900 0.093 0.000 1.146 206 Y CA 1.311 59.462 58.100 0.086 0.000 1.164 206 Y CB -0.243 38.256 38.460 0.066 0.000 0.982 206 Y HN -0.005 nan 8.280 nan 0.000 0.515 207 L N -0.611 120.744 121.223 0.219 0.000 2.109 207 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 207 L C 2.549 179.476 176.870 0.095 0.000 1.086 207 L CA 1.091 56.020 54.840 0.147 0.000 0.760 207 L CB -0.528 41.680 42.059 0.248 0.000 0.910 207 L HN 0.095 nan 8.230 nan 0.000 0.437 208 R N 0.238 120.835 120.500 0.161 0.000 2.105 208 R HA -0.155 4.185 4.340 -0.000 0.000 0.239 208 R C 2.498 178.775 176.300 -0.039 0.000 1.135 208 R CA 1.752 57.884 56.100 0.053 0.000 0.967 208 R CB -0.390 29.897 30.300 -0.021 0.000 0.861 208 R HN 0.452 nan 8.270 nan 0.000 0.442 209 S N 0.302 115.941 115.700 -0.101 0.000 2.515 209 S HA 0.005 4.475 4.470 -0.000 0.000 0.231 209 S C 1.816 176.313 174.600 -0.172 0.000 0.987 209 S CA 0.554 58.666 58.200 -0.146 0.000 0.936 209 S CB -0.131 62.949 63.200 -0.200 0.000 0.766 209 S HN 0.243 nan 8.310 nan 0.000 0.528 210 L N 2.117 123.231 121.223 -0.181 0.000 2.375 210 L HA 0.082 4.422 4.340 -0.000 0.000 0.215 210 L C 1.270 178.086 176.870 -0.090 0.000 1.108 210 L CA 0.277 55.021 54.840 -0.161 0.000 0.830 210 L CB -1.083 40.877 42.059 -0.165 0.000 0.959 210 L HN 0.511 nan 8.230 nan 0.000 0.457 211 D N 0.000 120.363 120.400 -0.062 0.000 6.856 211 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 211 D CA 0.000 53.980 54.000 -0.033 0.000 0.868 211 D CB 0.000 40.785 40.800 -0.024 0.000 0.688 211 D HN 0.000 nan 8.370 nan 0.000 0.683