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 2e8t_1_B DATA FIRST_RESID 5 DATA SEQUENCE KMEAKIDELI NNDPVWSSQN ESLISKPYNH ILLKXXXXXR LNLIVQINRV DATA SEQUENCE MNLPKDQLAI VSQIVELLHN SSLLIDDIED NAPLRRGQTT SHLIFGVPST DATA SEQUENCE INTANYMYFR AMQLVSQLTT KEPLYHNLIT IFNEELINLH RGQGLDIYWR DATA SEQUENCE DFLPEIIPTQ EMYLNMVMNK TGGLFRLTLR LMEALSPSXX XXHSLVPFIN DATA SEQUENCE LLGIIYQIRD DYLNLKDFQX XXXXXFAEDI TEGKLSFPIV HALNFTKTKG DATA SEQUENCE QTEQHNEILR ILLLRTSDKD IKLKLIQILE FDTNSLAYTK NFINQLVNMI DATA SEQUENCE KNDNENKYLP 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.600 176.600 -0.001 0.000 0.988 5 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 5 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 6 M N 1.551 121.151 119.600 -0.001 0.000 2.065 6 M HA -0.137 4.343 4.480 0.000 0.000 0.259 6 M C 1.089 177.389 176.300 -0.000 0.000 1.069 6 M CA 2.098 57.398 55.300 -0.000 0.000 1.110 6 M CB -0.358 32.242 32.600 -0.001 0.000 1.328 6 M HN 0.302 nan 8.290 nan 0.000 0.405 7 E N -0.046 120.154 120.200 -0.000 0.000 2.118 7 E HA -0.182 4.169 4.350 0.000 0.000 0.195 7 E C 1.964 178.564 176.600 -0.000 0.000 0.992 7 E CA 1.352 57.752 56.400 -0.000 0.000 0.804 7 E CB -0.175 29.525 29.700 -0.001 0.000 0.741 7 E HN 0.674 nan 8.360 nan 0.000 0.458 8 A N 1.753 124.573 122.820 -0.000 0.000 1.877 8 A HA -0.225 4.095 4.320 0.000 0.000 0.216 8 A C 1.982 179.566 177.584 0.000 0.000 1.186 8 A CA 1.492 53.529 52.037 -0.000 0.000 0.620 8 A CB -0.289 18.711 19.000 -0.000 0.000 0.822 8 A HN 0.057 nan 8.150 nan 0.000 0.443 9 K N -0.548 119.852 120.400 0.000 0.000 2.097 9 K HA -0.072 4.248 4.320 0.000 0.000 0.206 9 K C 1.822 178.423 176.600 0.002 0.000 1.049 9 K CA 1.213 57.500 56.287 0.001 0.000 0.933 9 K CB -0.302 32.199 32.500 0.001 0.000 0.717 9 K HN 0.386 nan 8.250 nan 0.000 0.442 10 I N 1.716 122.287 120.570 0.001 0.000 2.179 10 I HA -0.263 3.908 4.170 0.000 0.000 0.242 10 I C 2.150 178.268 176.117 0.002 0.000 1.088 10 I CA 1.620 62.921 61.300 0.002 0.000 1.357 10 I CB -1.085 36.916 38.000 0.001 0.000 1.051 10 I HN 0.240 nan 8.210 nan 0.000 0.409 11 D N 0.754 121.154 120.400 0.001 0.000 2.106 11 D HA -0.291 4.349 4.640 0.000 0.000 0.191 11 D C 2.198 178.499 176.300 0.001 0.000 0.997 11 D CA 1.879 55.879 54.000 0.001 0.000 0.834 11 D CB 0.023 40.823 40.800 0.000 0.000 0.956 11 D HN 0.393 nan 8.370 nan 0.000 0.448 12 E N -0.781 119.420 120.200 0.002 0.000 2.049 12 E HA -0.241 4.109 4.350 0.000 0.000 0.198 12 E C 2.126 178.729 176.600 0.005 0.000 1.007 12 E CA 1.053 57.455 56.400 0.003 0.000 0.809 12 E CB -0.284 29.417 29.700 0.003 0.000 0.749 12 E HN 0.311 nan 8.360 nan 0.000 0.450 13 L N 1.587 122.813 121.223 0.005 0.000 1.970 13 L HA -0.179 4.161 4.340 0.000 0.000 0.212 13 L C 2.441 179.316 176.870 0.007 0.000 1.071 13 L CA 2.155 56.999 54.840 0.008 0.000 0.751 13 L CB -0.696 41.368 42.059 0.008 0.000 0.889 13 L HN 0.504 nan 8.230 nan 0.000 0.432 14 I N -3.299 117.273 120.570 0.004 0.000 2.756 14 I HA -0.144 4.027 4.170 0.000 0.000 0.262 14 I C 1.534 177.651 176.117 0.001 0.000 1.225 14 I CA 1.353 62.654 61.300 0.002 0.000 1.472 14 I CB -0.673 37.327 38.000 -0.000 0.000 1.094 14 I HN 0.312 nan 8.210 nan 0.000 0.454 15 N N 1.290 119.991 118.700 0.002 0.000 2.353 15 N HA 0.109 4.849 4.740 0.000 0.000 0.185 15 N C 0.013 175.525 175.510 0.003 0.000 1.098 15 N CA 0.178 53.229 53.050 0.001 0.000 0.872 15 N CB 0.116 38.604 38.487 0.001 0.000 0.970 15 N HN 0.479 nan 8.380 nan 0.000 0.467 16 N N 0.897 119.600 118.700 0.006 0.000 2.459 16 N HA 0.147 4.887 4.740 0.000 0.000 0.288 16 N C -0.588 174.929 175.510 0.011 0.000 1.186 16 N CA -0.381 52.674 53.050 0.009 0.000 0.917 16 N CB 1.317 39.812 38.487 0.013 0.000 1.219 16 N HN -0.062 nan 8.380 nan 0.000 0.525 17 D N 1.013 121.421 120.400 0.014 0.000 2.362 17 D HA 0.141 4.782 4.640 0.000 0.000 0.238 17 D C -1.836 174.480 176.300 0.027 0.000 1.212 17 D CA -0.356 53.653 54.000 0.016 0.000 0.902 17 D CB 0.056 40.867 40.800 0.019 0.000 1.180 17 D HN 0.284 nan 8.370 nan 0.000 0.445 18 P HA 0.022 nan 4.420 nan 0.000 0.268 18 P C -0.379 176.975 177.300 0.090 0.000 1.205 18 P CA -0.256 62.871 63.100 0.045 0.000 0.771 18 P CB 0.520 32.234 31.700 0.024 0.000 0.858 19 V N 4.290 124.267 119.914 0.105 0.000 2.555 19 V HA 0.173 4.293 4.120 0.000 0.000 0.286 19 V C 0.102 176.357 176.094 0.268 0.000 1.044 19 V CA 0.090 62.469 62.300 0.133 0.000 1.026 19 V CB 0.329 32.199 31.823 0.078 0.000 0.981 19 V HN 0.663 nan 8.190 nan 0.000 0.480 20 W N 5.167 126.461 121.300 -0.010 0.000 3.216 20 W HA 0.481 5.141 4.660 0.000 0.000 0.335 20 W C -0.239 176.277 176.519 -0.005 0.000 1.077 20 W CA -0.611 56.727 57.345 -0.011 0.000 1.252 20 W CB 2.263 31.720 29.460 -0.005 0.000 1.312 20 W HN 0.691 nan 8.180 nan 0.000 0.446 21 S N 1.690 117.052 115.700 -0.562 0.000 2.722 21 S HA 0.274 4.744 4.470 0.000 0.000 0.292 21 S C 1.017 175.312 174.600 -0.508 0.000 1.135 21 S CA 0.100 58.056 58.200 -0.406 0.000 1.003 21 S CB 1.757 64.775 63.200 -0.303 0.000 1.067 21 S HN 0.510 nan 8.310 nan 0.000 0.546 22 S N 0.420 115.975 115.700 -0.241 0.000 2.382 22 S HA -0.183 4.287 4.470 0.000 0.000 0.228 22 S C 1.705 176.193 174.600 -0.187 0.000 1.027 22 S CA 1.617 59.727 58.200 -0.150 0.000 0.991 22 S CB -0.781 62.377 63.200 -0.070 0.000 0.823 22 S HN 0.700 nan 8.310 nan 0.000 0.469 23 Q N 1.823 121.492 119.800 -0.219 0.000 2.050 23 Q HA 0.046 4.386 4.340 0.000 0.000 0.202 23 Q C 2.200 178.030 176.000 -0.283 0.000 0.980 23 Q CA 1.746 57.432 55.803 -0.195 0.000 0.840 23 Q CB -0.655 27.982 28.738 -0.169 0.000 0.898 23 Q HN 0.534 nan 8.270 nan 0.000 0.424 24 N N 0.376 118.757 118.700 -0.532 0.000 2.069 24 N HA -0.187 4.553 4.740 0.000 0.000 0.191 24 N C 1.648 176.839 175.510 -0.531 0.000 1.031 24 N CA 1.316 53.892 53.050 -0.791 0.000 0.852 24 N CB -0.323 37.141 38.487 -1.705 0.000 1.018 24 N HN 0.233 nan 8.380 nan 0.000 0.423 25 E N 0.870 120.804 120.200 -0.443 0.000 2.130 25 E HA -0.080 4.270 4.350 0.000 0.000 0.196 25 E C 1.801 178.461 176.600 0.100 0.000 0.998 25 E CA 1.200 57.707 56.400 0.179 0.000 0.806 25 E CB -0.309 29.526 29.700 0.224 0.000 0.738 25 E HN 0.160 nan 8.360 nan 0.000 0.459 26 S N -0.385 115.304 115.700 -0.019 0.000 2.368 26 S HA -0.050 4.421 4.470 0.000 0.000 0.224 26 S C 1.849 176.446 174.600 -0.005 0.000 1.029 26 S CA 0.978 59.179 58.200 0.001 0.000 0.988 26 S CB -0.260 62.925 63.200 -0.025 0.000 0.838 26 S HN 0.271 nan 8.310 nan 0.000 0.462 27 L N 1.165 122.366 121.223 -0.036 0.000 2.012 27 L HA -0.124 4.216 4.340 0.000 0.000 0.210 27 L C 2.106 178.970 176.870 -0.011 0.000 1.073 27 L CA 1.045 55.869 54.840 -0.025 0.000 0.748 27 L CB -0.591 41.446 42.059 -0.038 0.000 0.891 27 L HN 0.325 nan 8.230 nan 0.000 0.431 28 I N -0.702 119.890 120.570 0.037 0.000 2.676 28 I HA -0.160 4.010 4.170 0.000 0.000 0.259 28 I C 2.344 178.472 176.117 0.018 0.000 1.194 28 I CA 1.131 62.443 61.300 0.021 0.000 1.473 28 I CB -0.805 37.201 38.000 0.011 0.000 1.096 28 I HN 0.176 nan 8.210 nan 0.000 0.443 29 S N 0.390 116.124 115.700 0.056 0.000 2.527 29 S HA -0.010 4.460 4.470 0.000 0.000 0.222 29 S C 1.803 176.398 174.600 -0.008 0.000 0.985 29 S CA 0.217 58.471 58.200 0.089 0.000 0.921 29 S CB 0.062 63.344 63.200 0.137 0.000 0.772 29 S HN 0.403 nan 8.310 nan 0.000 0.529 30 K N 1.488 121.795 120.400 -0.156 0.000 2.059 30 K HA -0.156 4.164 4.320 0.000 0.000 0.212 30 K C -0.962 175.201 176.600 -0.729 0.000 1.050 30 K CA 1.701 57.743 56.287 -0.409 0.000 0.927 30 K CB -1.255 30.921 32.500 -0.540 0.000 0.714 30 K HN 0.291 nan 8.250 nan 0.000 0.447 31 P HA -0.163 nan 4.420 nan 0.000 0.218 31 P C 0.997 178.266 177.300 -0.052 0.000 1.149 31 P CA 1.033 63.843 63.100 -0.484 0.000 0.817 31 P CB -0.005 31.592 31.700 -0.171 0.000 0.785 32 Y N 0.806 121.048 120.300 -0.097 0.000 2.184 32 Y HA -0.124 4.426 4.550 0.001 0.000 0.290 32 Y C 1.956 177.861 175.900 0.008 0.000 1.129 32 Y CA 1.526 59.618 58.100 -0.013 0.000 1.144 32 Y CB -0.870 37.594 38.460 0.006 0.000 0.995 32 Y HN -0.155 nan 8.280 nan 0.000 0.513 33 N N -0.523 118.197 118.700 0.034 0.000 2.149 33 N HA -0.240 4.500 4.740 0.000 0.000 0.188 33 N C 1.988 177.472 175.510 -0.042 0.000 1.019 33 N CA 1.603 54.644 53.050 -0.015 0.000 0.857 33 N CB -0.870 37.653 38.487 0.060 0.000 0.997 33 N HN 0.568 nan 8.380 nan 0.000 0.426 34 H N 0.557 119.593 119.070 -0.057 0.000 2.387 34 H HA -0.031 4.525 4.556 0.000 0.000 0.299 34 H C 2.015 177.327 175.328 -0.027 0.000 1.090 34 H CA 1.017 57.091 56.048 0.044 0.000 1.332 34 H CB -0.111 29.812 29.762 0.268 0.000 1.386 34 H HN 0.217 nan 8.280 nan 0.000 0.516 35 I N 0.383 120.858 120.570 -0.158 0.000 2.761 35 I HA -0.155 4.016 4.170 0.000 0.000 0.261 35 I C 2.152 178.105 176.117 -0.274 0.000 1.198 35 I CA 0.287 61.450 61.300 -0.229 0.000 1.482 35 I CB -0.063 37.845 38.000 -0.153 0.000 1.100 35 I HN 0.202 nan 8.210 nan 0.000 0.445 36 L N 0.653 121.680 121.223 -0.326 0.000 2.187 36 L HA -0.154 4.187 4.340 0.000 0.000 0.213 36 L C 1.190 177.972 176.870 -0.146 0.000 1.100 36 L CA 0.842 55.534 54.840 -0.246 0.000 0.765 36 L CB -0.353 41.575 42.059 -0.218 0.000 0.904 36 L HN 0.265 nan 8.230 nan 0.000 0.437 37 L N 0.679 121.805 121.223 -0.161 0.000 2.697 37 L HA 0.048 4.388 4.340 0.000 0.000 0.239 37 L C 0.399 177.199 176.870 -0.117 0.000 1.430 37 L CA 0.456 55.223 54.840 -0.121 0.000 1.193 37 L CB -0.940 41.035 42.059 -0.140 0.000 1.516 37 L HN 0.161 nan 8.230 nan 0.000 0.439 45 L N 1.739 122.965 121.223 0.005 0.000 2.072 45 L HA 0.169 4.509 4.340 0.000 0.000 0.205 45 L C 1.535 178.421 176.870 0.027 0.000 1.079 45 L CA 2.582 57.432 54.840 0.016 0.000 0.752 45 L CB -0.778 41.294 42.059 0.023 0.000 0.906 45 L HN 0.353 nan 8.230 nan 0.000 0.436 46 N N -0.700 118.021 118.700 0.034 0.000 2.137 46 N HA -0.279 4.461 4.740 0.000 0.000 0.190 46 N C 1.835 177.372 175.510 0.045 0.000 1.017 46 N CA 1.830 54.903 53.050 0.039 0.000 0.859 46 N CB -0.350 38.165 38.487 0.046 0.000 1.002 46 N HN 0.417 nan 8.380 nan 0.000 0.428 47 L N 0.470 121.726 121.223 0.056 0.000 2.093 47 L HA 0.041 4.381 4.340 0.000 0.000 0.208 47 L C 1.812 178.717 176.870 0.058 0.000 1.085 47 L CA 1.377 56.259 54.840 0.070 0.000 0.755 47 L CB -0.441 41.680 42.059 0.103 0.000 0.904 47 L HN 0.322 nan 8.230 nan 0.000 0.435 48 I N -1.911 118.687 120.570 0.046 0.000 2.179 48 I HA -0.277 3.893 4.170 0.000 0.000 0.242 48 I C 2.335 178.471 176.117 0.031 0.000 1.088 48 I CA 1.130 62.452 61.300 0.037 0.000 1.357 48 I CB -0.525 37.491 38.000 0.027 0.000 1.051 48 I HN 0.067 nan 8.210 nan 0.000 0.409 49 V N 0.755 120.686 119.914 0.029 0.000 2.215 49 V HA -0.348 3.772 4.120 0.000 0.000 0.249 49 V C 2.598 178.705 176.094 0.022 0.000 1.054 49 V CA 1.946 64.261 62.300 0.024 0.000 1.012 49 V CB -0.883 30.955 31.823 0.024 0.000 0.639 49 V HN 0.456 nan 8.190 nan 0.000 0.448 50 Q N -0.472 119.343 119.800 0.025 0.000 2.047 50 Q HA -0.244 4.096 4.340 0.000 0.000 0.211 50 Q C 2.150 178.158 176.000 0.013 0.000 1.005 50 Q CA 2.319 58.133 55.803 0.019 0.000 0.866 50 Q CB -0.784 27.970 28.738 0.026 0.000 0.938 50 Q HN 0.672 nan 8.270 nan 0.000 0.414 51 I N 1.088 121.671 120.570 0.021 0.000 2.530 51 I HA -0.247 3.924 4.170 0.000 0.000 0.257 51 I C 2.177 178.300 176.117 0.010 0.000 1.179 51 I CA 0.754 62.063 61.300 0.014 0.000 1.440 51 I CB -0.426 37.593 38.000 0.032 0.000 1.087 51 I HN 0.315 nan 8.210 nan 0.000 0.440 52 N N 1.209 119.918 118.700 0.014 0.000 2.396 52 N HA -0.124 4.617 4.740 0.000 0.000 0.180 52 N C 1.747 177.262 175.510 0.008 0.000 1.028 52 N CA 0.349 53.406 53.050 0.012 0.000 0.893 52 N CB 0.123 38.619 38.487 0.015 0.000 0.967 52 N HN 0.334 nan 8.380 nan 0.000 0.440 53 R N -0.173 120.329 120.500 0.005 0.000 2.355 53 R HA -0.053 4.288 4.340 0.000 0.000 0.219 53 R C 1.361 177.660 176.300 -0.001 0.000 1.107 53 R CA 0.553 56.654 56.100 0.002 0.000 1.021 53 R CB 0.214 30.512 30.300 -0.002 0.000 0.852 53 R HN 0.147 nan 8.270 nan 0.000 0.475 54 V N -0.898 119.015 119.914 -0.001 0.000 3.473 54 V HA 0.008 4.128 4.120 0.000 0.000 0.253 54 V C 1.496 177.593 176.094 0.004 0.000 1.340 54 V CA 0.474 62.774 62.300 -0.001 0.000 1.103 54 V CB 0.494 32.312 31.823 -0.008 0.000 0.881 54 V HN 0.152 nan 8.190 nan 0.000 0.451 55 M N -0.164 119.439 119.600 0.005 0.000 2.394 55 M HA 0.229 4.709 4.480 0.000 0.000 0.266 55 M C 0.670 176.976 176.300 0.010 0.000 1.098 55 M CA 0.479 55.784 55.300 0.009 0.000 1.149 55 M CB -0.884 31.723 32.600 0.011 0.000 1.369 55 M HN 0.441 nan 8.290 nan 0.000 0.450 56 N N 2.100 120.805 118.700 0.010 0.000 2.714 56 N HA -0.165 4.576 4.740 0.000 0.000 0.252 56 N C -0.620 174.897 175.510 0.012 0.000 1.014 56 N CA 0.413 53.469 53.050 0.010 0.000 0.735 56 N CB -2.198 36.294 38.487 0.008 0.000 0.924 56 N HN 0.430 nan 8.380 nan 0.000 0.540 57 L N 0.328 121.559 121.223 0.013 0.000 2.467 57 L HA 0.298 4.638 4.340 0.000 0.000 0.270 57 L C -1.298 175.581 176.870 0.014 0.000 1.205 57 L CA -1.387 53.462 54.840 0.015 0.000 0.828 57 L CB -0.215 41.855 42.059 0.017 0.000 1.101 57 L HN -0.069 nan 8.230 nan 0.000 0.479 58 P HA 0.078 nan 4.420 nan 0.000 0.271 58 P C -0.111 177.197 177.300 0.013 0.000 1.218 58 P CA -0.346 62.762 63.100 0.012 0.000 0.780 58 P CB 0.966 32.673 31.700 0.012 0.000 0.901 59 K N 1.068 121.476 120.400 0.013 0.000 2.089 59 K HA -0.190 4.130 4.320 0.000 0.000 0.210 59 K C 1.373 177.981 176.600 0.014 0.000 1.048 59 K CA 1.844 58.139 56.287 0.014 0.000 0.926 59 K CB -0.190 32.318 32.500 0.013 0.000 0.714 59 K HN 0.477 nan 8.250 nan 0.000 0.448 60 D N -0.169 120.238 120.400 0.013 0.000 2.224 60 D HA -0.144 4.497 4.640 0.000 0.000 0.205 60 D C 1.827 178.135 176.300 0.014 0.000 0.965 60 D CA 0.928 54.936 54.000 0.013 0.000 0.852 60 D CB 0.147 40.953 40.800 0.011 0.000 0.947 60 D HN 0.338 nan 8.370 nan 0.000 0.494 61 Q N 0.044 119.853 119.800 0.015 0.000 2.212 61 Q HA -0.056 4.284 4.340 0.000 0.000 0.199 61 Q C 2.121 178.133 176.000 0.019 0.000 0.950 61 Q CA 0.265 56.078 55.803 0.017 0.000 0.863 61 Q CB 0.110 28.859 28.738 0.018 0.000 0.944 61 Q HN 0.115 nan 8.270 nan 0.000 0.465 62 L N 0.378 121.613 121.223 0.019 0.000 2.141 62 L HA 0.004 4.345 4.340 0.000 0.000 0.209 62 L C 2.084 178.967 176.870 0.021 0.000 1.094 62 L CA 1.830 56.682 54.840 0.020 0.000 0.763 62 L CB -0.510 41.560 42.059 0.019 0.000 0.908 62 L HN 0.218 nan 8.230 nan 0.000 0.437 63 A N -0.180 122.652 122.820 0.020 0.000 1.873 63 A HA -0.157 4.163 4.320 0.000 0.000 0.215 63 A C 2.243 179.840 177.584 0.023 0.000 1.186 63 A CA 2.003 54.053 52.037 0.022 0.000 0.616 63 A CB -0.820 18.192 19.000 0.020 0.000 0.823 63 A HN 0.471 nan 8.150 nan 0.000 0.442 64 I N -0.542 120.040 120.570 0.020 0.000 2.226 64 I HA -0.211 3.959 4.170 0.000 0.000 0.245 64 I C 2.358 178.489 176.117 0.023 0.000 1.100 64 I CA 0.982 62.293 61.300 0.018 0.000 1.374 64 I CB -0.295 37.714 38.000 0.014 0.000 1.057 64 I HN 0.150 nan 8.210 nan 0.000 0.413 65 V N -0.170 119.759 119.914 0.025 0.000 2.287 65 V HA -0.334 3.786 4.120 0.000 0.000 0.248 65 V C 2.603 178.715 176.094 0.029 0.000 1.053 65 V CA 2.314 64.631 62.300 0.029 0.000 1.027 65 V CB -0.523 31.316 31.823 0.027 0.000 0.646 65 V HN 0.430 nan 8.190 nan 0.000 0.447 66 S N -1.251 114.466 115.700 0.027 0.000 2.383 66 S HA -0.280 4.190 4.470 0.000 0.000 0.229 66 S C 2.024 176.647 174.600 0.038 0.000 1.030 66 S CA 1.925 60.141 58.200 0.028 0.000 1.002 66 S CB -0.193 63.024 63.200 0.028 0.000 0.829 66 S HN 0.690 nan 8.310 nan 0.000 0.467 67 Q N -0.082 119.742 119.800 0.039 0.000 2.119 67 Q HA 0.043 4.383 4.340 0.000 0.000 0.201 67 Q C 2.109 178.139 176.000 0.050 0.000 0.972 67 Q CA 1.358 57.189 55.803 0.046 0.000 0.847 67 Q CB -0.154 28.603 28.738 0.033 0.000 0.903 67 Q HN 0.574 nan 8.270 nan 0.000 0.433 68 I N -0.318 120.279 120.570 0.044 0.000 2.315 68 I HA -0.224 3.946 4.170 0.000 0.000 0.248 68 I C 2.006 178.166 176.117 0.071 0.000 1.117 68 I CA 0.723 62.059 61.300 0.060 0.000 1.404 68 I CB -0.039 38.002 38.000 0.069 0.000 1.071 68 I HN 0.043 nan 8.210 nan 0.000 0.419 69 V N 0.615 120.558 119.914 0.048 0.000 2.548 69 V HA -0.242 3.878 4.120 0.000 0.000 0.249 69 V C 2.426 178.559 176.094 0.064 0.000 1.055 69 V CA 1.823 64.137 62.300 0.023 0.000 1.065 69 V CB -0.526 31.285 31.823 -0.021 0.000 0.681 69 V HN 0.479 nan 8.190 nan 0.000 0.462 70 E N 0.082 120.334 120.200 0.087 0.000 2.106 70 E HA -0.177 4.174 4.350 0.000 0.000 0.192 70 E C 2.224 178.950 176.600 0.210 0.000 0.984 70 E CA 1.048 57.534 56.400 0.144 0.000 0.806 70 E CB -0.043 29.736 29.700 0.132 0.000 0.750 70 E HN 0.560 nan 8.360 nan 0.000 0.458 71 L N 0.510 121.834 121.223 0.167 0.000 2.005 71 L HA -0.183 4.158 4.340 0.000 0.000 0.207 71 L C 2.609 179.592 176.870 0.188 0.000 1.072 71 L CA 0.902 55.835 54.840 0.154 0.000 0.744 71 L CB -0.384 41.684 42.059 0.015 0.000 0.895 71 L HN 0.253 nan 8.230 nan 0.000 0.433 72 L N -1.009 120.301 121.223 0.146 0.000 2.012 72 L HA -0.283 4.058 4.340 0.000 0.000 0.210 72 L C 2.703 179.650 176.870 0.129 0.000 1.073 72 L CA 1.448 56.359 54.840 0.119 0.000 0.748 72 L CB -0.816 41.235 42.059 -0.013 0.000 0.891 72 L HN 0.351 nan 8.230 nan 0.000 0.431 73 H N 0.469 119.550 119.070 0.018 0.000 2.299 73 H HA -0.121 4.436 4.556 0.001 0.000 0.302 73 H C 2.172 177.530 175.328 0.049 0.000 1.078 73 H CA 1.876 57.915 56.048 -0.015 0.000 1.323 73 H CB -0.014 29.710 29.762 -0.063 0.000 1.381 73 H HN 0.196 nan 8.280 nan 0.000 0.498 74 N N -0.102 118.582 118.700 -0.026 0.000 2.120 74 N HA -0.121 4.619 4.740 0.000 0.000 0.188 74 N C 2.045 177.576 175.510 0.034 0.000 1.024 74 N CA 1.386 54.386 53.050 -0.084 0.000 0.852 74 N CB -0.242 38.237 38.487 -0.013 0.000 1.003 74 N HN 0.317 nan 8.380 nan 0.000 0.424 75 S N 0.775 116.593 115.700 0.196 0.000 2.368 75 S HA -0.117 4.354 4.470 0.000 0.000 0.225 75 S C 2.273 176.948 174.600 0.126 0.000 1.030 75 S CA 1.423 59.721 58.200 0.164 0.000 0.999 75 S CB -0.274 63.021 63.200 0.158 0.000 0.844 75 S HN 0.571 nan 8.310 nan 0.000 0.459 76 S N 2.085 117.874 115.700 0.149 0.000 2.382 76 S HA 0.015 4.485 4.470 0.000 0.000 0.228 76 S C 1.810 176.406 174.600 -0.007 0.000 1.027 76 S CA 0.809 59.064 58.200 0.090 0.000 0.991 76 S CB -0.707 62.492 63.200 -0.000 0.000 0.823 76 S HN 0.442 nan 8.310 nan 0.000 0.469 77 L N 0.684 121.856 121.223 -0.086 0.000 2.093 77 L HA 0.021 4.361 4.340 0.000 0.000 0.208 77 L C 2.669 179.534 176.870 -0.009 0.000 1.085 77 L CA 0.904 55.694 54.840 -0.083 0.000 0.755 77 L CB -0.725 41.231 42.059 -0.171 0.000 0.904 77 L HN 0.292 nan 8.230 nan 0.000 0.435 78 L N -0.175 121.056 121.223 0.013 0.000 1.989 78 L HA -0.273 4.067 4.340 0.000 0.000 0.211 78 L C 2.537 179.437 176.870 0.050 0.000 1.071 78 L CA 1.626 56.503 54.840 0.062 0.000 0.749 78 L CB -0.415 41.688 42.059 0.072 0.000 0.890 78 L HN 0.212 nan 8.230 nan 0.000 0.431 79 I N -0.238 120.346 120.570 0.024 0.000 2.252 79 I HA -0.303 3.867 4.170 0.000 0.000 0.245 79 I C 2.191 178.305 176.117 -0.005 0.000 1.102 79 I CA 1.568 62.875 61.300 0.012 0.000 1.385 79 I CB -0.239 37.789 38.000 0.047 0.000 1.064 79 I HN 0.289 nan 8.210 nan 0.000 0.414 80 D N 0.771 121.171 120.400 -0.000 0.000 2.123 80 D HA -0.238 4.403 4.640 0.000 0.000 0.196 80 D C 1.736 178.031 176.300 -0.008 0.000 0.992 80 D CA 1.423 55.418 54.000 -0.008 0.000 0.833 80 D CB 0.068 40.863 40.800 -0.007 0.000 0.954 80 D HN 0.220 nan 8.370 nan 0.000 0.455 81 D N -0.295 120.115 120.400 0.016 0.000 2.178 81 D HA -0.097 4.544 4.640 0.000 0.000 0.202 81 D C 2.186 178.432 176.300 -0.089 0.000 0.974 81 D CA 0.520 54.551 54.000 0.052 0.000 0.841 81 D CB -0.092 40.810 40.800 0.170 0.000 0.953 81 D HN 0.400 nan 8.370 nan 0.000 0.478 82 I N 1.079 121.508 120.570 -0.236 0.000 2.252 82 I HA -0.211 3.959 4.170 0.000 0.000 0.245 82 I C 2.122 178.099 176.117 -0.234 0.000 1.102 82 I CA 1.086 62.092 61.300 -0.490 0.000 1.385 82 I CB -0.092 37.728 38.000 -0.300 0.000 1.064 82 I HN -0.074 nan 8.210 nan 0.000 0.414 83 E N 0.383 120.515 120.200 -0.114 0.000 2.268 83 E HA -0.192 4.158 4.350 0.000 0.000 0.195 83 E C 0.723 177.294 176.600 -0.047 0.000 0.995 83 E CA 0.929 57.291 56.400 -0.063 0.000 0.836 83 E CB 0.030 29.712 29.700 -0.029 0.000 0.763 83 E HN 0.456 nan 8.360 nan 0.000 0.491 84 D N -0.188 120.187 120.400 -0.042 0.000 2.363 84 D HA 0.003 4.643 4.640 0.000 0.000 0.214 84 D C -0.144 176.149 176.300 -0.011 0.000 1.093 84 D CA -0.029 53.963 54.000 -0.014 0.000 0.837 84 D CB 0.058 40.862 40.800 0.007 0.000 0.948 84 D HN -0.042 nan 8.370 nan 0.000 0.507 85 N N 0.576 119.254 118.700 -0.037 0.000 2.727 85 N HA -0.228 4.513 4.740 0.000 0.000 0.249 85 N C -0.747 174.805 175.510 0.070 0.000 1.048 85 N CA 0.678 53.731 53.050 0.005 0.000 0.714 85 N CB -1.031 37.456 38.487 -0.000 0.000 0.959 85 N HN 0.234 nan 8.380 nan 0.000 0.544 86 A N 0.620 123.508 122.820 0.113 0.000 2.366 86 A HA 0.489 4.809 4.320 0.000 0.000 0.272 86 A C -0.761 176.876 177.584 0.089 0.000 1.135 86 A CA -0.732 51.356 52.037 0.086 0.000 0.804 86 A CB 0.744 19.783 19.000 0.066 0.000 1.064 86 A HN 0.294 nan 8.150 nan 0.000 0.499 87 P HA 0.121 nan 4.420 nan 0.000 0.230 87 P C -0.119 177.111 177.300 -0.116 0.000 1.168 87 P CA 0.696 63.753 63.100 -0.071 0.000 0.793 87 P CB 0.259 31.914 31.700 -0.074 0.000 0.851 88 L N -0.837 120.308 121.223 -0.130 0.000 2.409 88 L HA 0.641 4.982 4.340 0.000 0.000 0.262 88 L C -0.292 176.517 176.870 -0.102 0.000 0.992 88 L CA -1.099 53.651 54.840 -0.151 0.000 0.817 88 L CB 2.654 44.535 42.059 -0.295 0.000 1.350 88 L HN -0.286 nan 8.230 nan 0.000 0.411 89 R N 1.634 122.093 120.500 -0.067 0.000 2.510 89 R HA 0.513 4.854 4.340 0.000 0.000 0.287 89 R C -0.868 175.411 176.300 -0.035 0.000 1.084 89 R CA -0.761 55.318 56.100 -0.036 0.000 0.934 89 R CB 0.959 31.256 30.300 -0.006 0.000 1.201 89 R HN 0.444 nan 8.270 nan 0.000 0.431 90 R N 3.527 124.015 120.500 -0.021 0.000 3.264 90 R HA -0.165 4.175 4.340 0.000 0.000 0.251 90 R C 0.938 177.227 176.300 -0.018 0.000 0.971 90 R CA 1.534 57.629 56.100 -0.008 0.000 0.658 90 R CB -1.978 28.317 30.300 -0.008 0.000 1.095 90 R HN 1.354 nan 8.270 nan 0.000 0.443 91 G N -1.820 106.962 108.800 -0.029 0.000 2.302 91 G HA2 -0.421 3.539 3.960 0.000 0.000 0.263 91 G HA3 -0.421 3.539 3.960 0.000 0.000 0.263 91 G C 0.243 175.123 174.900 -0.033 0.000 0.995 91 G CA 0.890 45.977 45.100 -0.022 0.000 0.622 91 G HN 0.524 nan 8.290 nan 0.000 0.538 92 Q N -0.056 119.722 119.800 -0.036 0.000 2.306 92 Q HA 0.675 5.015 4.340 0.000 0.000 0.269 92 Q C 0.292 176.290 176.000 -0.004 0.000 1.053 92 Q CA -0.090 55.705 55.803 -0.014 0.000 0.879 92 Q CB 1.118 29.849 28.738 -0.011 0.000 1.344 92 Q HN 0.162 nan 8.270 nan 0.000 0.464 93 T N 1.808 116.375 114.554 0.021 0.000 2.871 93 T HA 0.103 4.453 4.350 0.000 0.000 0.296 93 T C -0.190 174.527 174.700 0.028 0.000 0.998 93 T CA 0.028 62.114 62.100 -0.023 0.000 1.162 93 T CB -0.198 68.632 68.868 -0.062 0.000 0.947 93 T HN 0.701 nan 8.240 nan 0.000 0.536 94 T N 2.019 116.522 114.554 -0.084 0.000 2.903 94 T HA 0.069 4.419 4.350 0.000 0.000 0.314 94 T C 1.617 176.242 174.700 -0.124 0.000 1.078 94 T CA -0.741 61.318 62.100 -0.069 0.000 1.114 94 T CB 0.588 69.364 68.868 -0.153 0.000 0.987 94 T HN 0.427 nan 8.240 nan 0.000 0.548 95 S N 1.462 117.205 115.700 0.072 0.000 2.383 95 S HA -0.178 4.292 4.470 0.000 0.000 0.229 95 S C 1.802 176.436 174.600 0.056 0.000 1.030 95 S CA 1.705 59.968 58.200 0.104 0.000 1.002 95 S CB -0.739 62.664 63.200 0.339 0.000 0.829 95 S HN 1.061 nan 8.310 nan 0.000 0.467 96 H N 0.860 119.972 119.070 0.071 0.000 2.456 96 H HA 0.137 4.693 4.556 0.000 0.000 0.296 96 H C 1.648 176.963 175.328 -0.023 0.000 1.079 96 H CA 1.014 57.089 56.048 0.046 0.000 1.322 96 H CB -0.550 29.232 29.762 0.033 0.000 1.388 96 H HN 0.288 nan 8.280 nan 0.000 0.538 97 L N -0.164 120.753 121.223 -0.510 0.000 2.465 97 L HA 0.033 4.373 4.340 0.000 0.000 0.224 97 L C 1.675 178.368 176.870 -0.294 0.000 1.145 97 L CA 0.615 55.256 54.840 -0.332 0.000 0.834 97 L CB -0.084 41.757 42.059 -0.363 0.000 0.944 97 L HN 0.388 nan 8.230 nan 0.000 0.451 98 I N -2.053 118.268 120.570 -0.415 0.000 2.947 98 I HA -0.077 4.093 4.170 0.000 0.000 0.263 98 I C 1.387 177.064 176.117 -0.734 0.000 1.130 98 I CA 0.732 61.628 61.300 -0.674 0.000 1.448 98 I CB 0.101 37.420 38.000 -1.135 0.000 1.222 98 I HN 0.002 nan 8.210 nan 0.000 0.453 99 F N 1.273 121.157 119.950 -0.110 0.000 2.727 99 F HA 0.462 4.990 4.527 0.002 0.000 0.302 99 F C 1.161 176.952 175.800 -0.016 0.000 1.097 99 F CA 0.107 58.076 58.000 -0.052 0.000 1.330 99 F CB -0.094 38.884 39.000 -0.036 0.000 1.084 99 F HN 0.077 nan 8.300 nan 0.000 0.578 100 G N 0.195 109.046 108.800 0.085 0.000 2.692 100 G HA2 -0.152 3.809 3.960 0.000 0.000 0.686 100 G HA3 -0.152 3.809 3.960 0.000 0.000 0.686 100 G C 0.315 175.299 174.900 0.140 0.000 1.243 100 G CA -0.609 44.545 45.100 0.091 0.000 0.782 100 G HN -0.102 nan 8.290 nan 0.000 0.625 101 V N 2.404 122.389 119.914 0.118 0.000 2.343 101 V HA -0.103 4.018 4.120 0.000 0.000 0.247 101 V C 0.653 176.789 176.094 0.068 0.000 1.051 101 V CA 2.871 65.228 62.300 0.094 0.000 1.036 101 V CB -1.106 30.738 31.823 0.036 0.000 0.654 101 V HN 0.659 nan 8.190 nan 0.000 0.451 102 P HA -0.141 nan 4.420 nan 0.000 0.213 102 P C 2.046 179.376 177.300 0.050 0.000 1.170 102 P CA 2.016 65.142 63.100 0.045 0.000 0.902 102 P CB -0.127 31.597 31.700 0.039 0.000 0.789 103 S N -1.216 114.526 115.700 0.069 0.000 2.382 103 S HA -0.123 4.347 4.470 0.000 0.000 0.228 103 S C 1.925 176.560 174.600 0.058 0.000 1.027 103 S CA 1.843 60.079 58.200 0.061 0.000 0.991 103 S CB -1.403 61.850 63.200 0.088 0.000 0.823 103 S HN 0.288 nan 8.310 nan 0.000 0.469 104 T N 2.648 117.259 114.554 0.096 0.000 2.746 104 T HA 0.022 4.373 4.350 0.000 0.000 0.267 104 T C 1.744 176.474 174.700 0.049 0.000 1.039 104 T CA 1.085 63.243 62.100 0.097 0.000 1.142 104 T CB -0.404 68.562 68.868 0.164 0.000 0.866 104 T HN 0.317 nan 8.240 nan 0.000 0.444 105 I N 1.649 122.241 120.570 0.037 0.000 2.179 105 I HA -0.197 3.973 4.170 0.000 0.000 0.242 105 I C 2.741 178.856 176.117 -0.004 0.000 1.088 105 I CA 1.139 62.444 61.300 0.009 0.000 1.357 105 I CB -0.434 37.575 38.000 0.015 0.000 1.051 105 I HN 0.319 nan 8.210 nan 0.000 0.409 106 N N 0.433 119.141 118.700 0.012 0.000 2.142 106 N HA -0.161 4.579 4.740 0.000 0.000 0.186 106 N C 1.761 177.285 175.510 0.024 0.000 1.023 106 N CA 1.948 55.005 53.050 0.012 0.000 0.852 106 N CB 0.072 38.558 38.487 -0.002 0.000 0.998 106 N HN 0.267 nan 8.380 nan 0.000 0.424 107 T N 0.887 115.455 114.554 0.023 0.000 2.708 107 T HA -0.025 4.325 4.350 0.000 0.000 0.266 107 T C 1.981 176.712 174.700 0.052 0.000 1.037 107 T CA 1.330 63.469 62.100 0.065 0.000 1.146 107 T CB -0.410 68.488 68.868 0.049 0.000 0.865 107 T HN 0.423 nan 8.240 nan 0.000 0.435 108 A N 2.135 124.935 122.820 -0.034 0.000 1.865 108 A HA -0.187 4.133 4.320 0.000 0.000 0.217 108 A C 2.149 179.436 177.584 -0.495 0.000 1.191 108 A CA 2.009 53.935 52.037 -0.186 0.000 0.623 108 A CB -0.972 17.920 19.000 -0.180 0.000 0.826 108 A HN 0.630 nan 8.150 nan 0.000 0.444 109 N N -1.952 116.515 118.700 -0.389 0.000 2.120 109 N HA -0.210 4.531 4.740 0.000 0.000 0.188 109 N C 1.781 177.302 175.510 0.018 0.000 1.024 109 N CA 1.514 54.355 53.050 -0.349 0.000 0.852 109 N CB -0.322 38.174 38.487 0.014 0.000 1.003 109 N HN 0.633 nan 8.380 nan 0.000 0.424 110 Y N 1.700 121.980 120.300 -0.033 0.000 2.165 110 Y HA -0.159 4.391 4.550 0.000 0.000 0.286 110 Y C 2.142 178.056 175.900 0.023 0.000 1.155 110 Y CA 1.395 59.525 58.100 0.050 0.000 1.164 110 Y CB -0.169 38.270 38.460 -0.035 0.000 0.978 110 Y HN 0.016 nan 8.280 nan 0.000 0.513 111 M N -0.800 118.711 119.600 -0.147 0.000 2.279 111 M HA -0.231 4.249 4.480 0.000 0.000 0.264 111 M C 1.978 178.218 176.300 -0.099 0.000 1.062 111 M CA 1.225 56.357 55.300 -0.280 0.000 1.099 111 M CB -1.598 30.821 32.600 -0.301 0.000 1.394 111 M HN 0.486 nan 8.290 nan 0.000 0.426 112 Y N -1.163 119.042 120.300 -0.159 0.000 2.145 112 Y HA -0.241 4.310 4.550 0.000 0.000 0.286 112 Y C 2.202 177.917 175.900 -0.309 0.000 1.145 112 Y CA 0.749 58.701 58.100 -0.246 0.000 1.148 112 Y CB -0.421 37.780 38.460 -0.432 0.000 0.981 112 Y HN 0.057 nan 8.280 nan 0.000 0.507 113 F N -0.463 119.564 119.950 0.129 0.000 2.325 113 F HA -0.121 4.406 4.527 0.000 0.000 0.299 113 F C 2.248 177.970 175.800 -0.131 0.000 1.090 113 F CA 0.616 58.622 58.000 0.011 0.000 1.392 113 F CB -0.165 38.832 39.000 -0.005 0.000 1.053 113 F HN -0.104 nan 8.300 nan 0.000 0.521 114 R N 0.352 120.765 120.500 -0.145 0.000 2.073 114 R HA -0.010 4.331 4.340 0.000 0.000 0.229 114 R C 2.422 178.642 176.300 -0.133 0.000 1.120 114 R CA 1.132 57.093 56.100 -0.231 0.000 0.967 114 R CB -1.128 28.920 30.300 -0.421 0.000 0.862 114 R HN 0.295 nan 8.270 nan 0.000 0.436 115 A N 1.463 124.235 122.820 -0.080 0.000 1.908 115 A HA -0.184 4.136 4.320 0.000 0.000 0.218 115 A C 2.250 179.760 177.584 -0.123 0.000 1.181 115 A CA 1.591 53.618 52.037 -0.016 0.000 0.627 115 A CB -0.505 18.568 19.000 0.121 0.000 0.818 115 A HN 0.295 nan 8.150 nan 0.000 0.445 116 M N -0.954 118.519 119.600 -0.212 0.000 2.080 116 M HA -0.275 4.205 4.480 0.000 0.000 0.260 116 M C 2.392 178.496 176.300 -0.328 0.000 1.068 116 M CA 2.371 57.309 55.300 -0.603 0.000 1.109 116 M CB -0.275 32.116 32.600 -0.348 0.000 1.342 116 M HN 0.603 nan 8.290 nan 0.000 0.405 117 Q N 0.261 119.972 119.800 -0.148 0.000 2.096 117 Q HA -0.201 4.140 4.340 0.000 0.000 0.204 117 Q C 1.989 177.942 176.000 -0.078 0.000 0.982 117 Q CA 1.778 57.530 55.803 -0.085 0.000 0.850 117 Q CB -0.235 28.465 28.738 -0.065 0.000 0.901 117 Q HN 0.618 nan 8.270 nan 0.000 0.422 118 L N -0.424 120.746 121.223 -0.088 0.000 2.127 118 L HA -0.203 4.138 4.340 0.000 0.000 0.211 118 L C 2.283 179.125 176.870 -0.047 0.000 1.089 118 L CA 0.579 55.385 54.840 -0.056 0.000 0.757 118 L CB -0.316 41.717 42.059 -0.044 0.000 0.899 118 L HN 0.159 nan 8.230 nan 0.000 0.434 119 V N -0.176 119.675 119.914 -0.105 0.000 2.343 119 V HA -0.292 3.829 4.120 0.000 0.000 0.247 119 V C 2.538 178.684 176.094 0.086 0.000 1.051 119 V CA 2.099 64.352 62.300 -0.079 0.000 1.036 119 V CB -0.538 31.114 31.823 -0.285 0.000 0.654 119 V HN 0.670 nan 8.190 nan 0.000 0.451 120 S N -0.419 115.374 115.700 0.155 0.000 2.547 120 S HA -0.173 4.297 4.470 0.000 0.000 0.235 120 S C 1.443 176.050 174.600 0.012 0.000 0.980 120 S CA 0.969 59.301 58.200 0.221 0.000 0.941 120 S CB -0.375 62.849 63.200 0.041 0.000 0.763 120 S HN 0.767 nan 8.310 nan 0.000 0.532 121 Q N -0.051 119.759 119.800 0.016 0.000 2.220 121 Q HA 0.415 4.755 4.340 0.000 0.000 0.205 121 Q C 1.166 177.174 176.000 0.013 0.000 0.865 121 Q CA -0.133 55.666 55.803 -0.007 0.000 0.960 121 Q CB 0.099 28.828 28.738 -0.014 0.000 1.097 121 Q HN 0.517 nan 8.270 nan 0.000 0.493 122 L N -0.803 120.446 121.223 0.043 0.000 2.307 122 L HA 0.147 4.488 4.340 0.000 0.000 0.211 122 L C 0.927 177.825 176.870 0.046 0.000 1.099 122 L CA 0.692 55.558 54.840 0.044 0.000 0.816 122 L CB 0.723 42.815 42.059 0.054 0.000 0.952 122 L HN 0.026 nan 8.230 nan 0.000 0.455 123 T N -2.308 112.281 114.554 0.058 0.000 2.830 123 T HA 0.230 4.580 4.350 0.000 0.000 0.322 123 T C 0.351 175.056 174.700 0.008 0.000 1.501 123 T CA 0.051 62.179 62.100 0.045 0.000 1.036 123 T CB 1.537 70.453 68.868 0.079 0.000 1.379 123 T HN 0.094 nan 8.240 nan 0.000 0.493 124 T N -0.476 114.071 114.554 -0.012 0.000 3.010 124 T HA 0.363 4.713 4.350 0.000 0.000 0.257 124 T C 0.379 175.063 174.700 -0.026 0.000 1.020 124 T CA -0.217 61.848 62.100 -0.058 0.000 0.938 124 T CB -0.079 68.756 68.868 -0.056 0.000 1.049 124 T HN 0.484 nan 8.240 nan 0.000 0.522 125 K N 2.703 123.115 120.400 0.020 0.000 2.361 125 K HA 0.095 4.415 4.320 0.000 0.000 0.283 125 K C 0.782 177.429 176.600 0.078 0.000 1.078 125 K CA -0.208 56.103 56.287 0.040 0.000 1.041 125 K CB 0.649 33.178 32.500 0.047 0.000 0.932 125 K HN 0.220 nan 8.250 nan 0.000 0.462 126 E N 2.670 122.906 120.200 0.059 0.000 2.171 126 E HA -0.163 4.188 4.350 0.000 0.000 0.197 126 E C -0.976 175.721 176.600 0.161 0.000 0.997 126 E CA 1.408 57.868 56.400 0.099 0.000 0.810 126 E CB -0.918 28.812 29.700 0.050 0.000 0.738 126 E HN 0.535 nan 8.360 nan 0.000 0.467 127 P HA -0.116 nan 4.420 nan 0.000 0.213 127 P C 1.813 179.197 177.300 0.139 0.000 1.170 127 P CA 0.594 63.768 63.100 0.123 0.000 0.889 127 P CB -0.127 31.617 31.700 0.074 0.000 0.782 128 L N -1.301 119.989 121.223 0.113 0.000 2.081 128 L HA -0.208 4.133 4.340 0.000 0.000 0.212 128 L C 2.390 179.342 176.870 0.137 0.000 1.080 128 L CA 1.801 56.701 54.840 0.100 0.000 0.754 128 L CB -1.521 40.587 42.059 0.082 0.000 0.893 128 L HN -0.059 nan 8.230 nan 0.000 0.433 129 Y N -0.611 119.719 120.300 0.050 0.000 2.224 129 Y HA -0.293 4.257 4.550 0.000 0.000 0.289 129 Y C 2.675 178.627 175.900 0.086 0.000 1.146 129 Y CA 2.152 60.275 58.100 0.038 0.000 1.182 129 Y CB -0.637 37.827 38.460 0.006 0.000 0.983 129 Y HN 0.508 nan 8.280 nan 0.000 0.524 130 H N -0.336 118.702 119.070 -0.055 0.000 2.321 130 H HA -0.172 4.384 4.556 0.000 0.000 0.300 130 H C 1.827 177.056 175.328 -0.164 0.000 1.087 130 H CA 1.324 57.284 56.048 -0.147 0.000 1.319 130 H CB 0.072 29.829 29.762 -0.009 0.000 1.379 130 H HN 0.371 nan 8.280 nan 0.000 0.501 131 N N 0.670 119.394 118.700 0.039 0.000 2.120 131 N HA -0.145 4.595 4.740 0.000 0.000 0.188 131 N C 2.131 177.618 175.510 -0.039 0.000 1.024 131 N CA 0.999 54.029 53.050 -0.033 0.000 0.852 131 N CB -0.250 38.225 38.487 -0.020 0.000 1.003 131 N HN 0.416 nan 8.380 nan 0.000 0.424 132 L N 0.643 121.828 121.223 -0.063 0.000 2.046 132 L HA -0.101 4.240 4.340 0.000 0.000 0.208 132 L C 2.155 178.967 176.870 -0.097 0.000 1.077 132 L CA 0.799 55.601 54.840 -0.064 0.000 0.747 132 L CB -0.369 41.654 42.059 -0.060 0.000 0.896 132 L HN 0.101 nan 8.230 nan 0.000 0.432 133 I N -0.101 120.316 120.570 -0.254 0.000 2.252 133 I HA -0.206 3.964 4.170 0.000 0.000 0.245 133 I C 2.571 178.688 176.117 0.001 0.000 1.102 133 I CA 1.538 62.707 61.300 -0.218 0.000 1.385 133 I CB -1.234 36.493 38.000 -0.455 0.000 1.064 133 I HN 0.256 nan 8.210 nan 0.000 0.414 134 T N 1.549 116.112 114.554 0.015 0.000 2.720 134 T HA -0.135 4.215 4.350 0.000 0.000 0.268 134 T C 2.072 176.786 174.700 0.024 0.000 1.037 134 T CA 1.315 63.432 62.100 0.028 0.000 1.144 134 T CB -0.235 68.617 68.868 -0.026 0.000 0.864 134 T HN 0.206 nan 8.240 nan 0.000 0.444 135 I N 0.227 120.809 120.570 0.020 0.000 2.142 135 I HA -0.149 4.021 4.170 0.000 0.000 0.240 135 I C 2.109 178.247 176.117 0.036 0.000 1.078 135 I CA 1.434 62.744 61.300 0.018 0.000 1.343 135 I CB -0.407 37.604 38.000 0.019 0.000 1.046 135 I HN 0.163 nan 8.210 nan 0.000 0.405 136 F N 2.058 121.962 119.950 -0.078 0.000 2.065 136 F HA -0.343 4.184 4.527 0.000 0.000 0.298 136 F C 2.417 178.162 175.800 -0.090 0.000 1.112 136 F CA 2.223 60.171 58.000 -0.088 0.000 1.212 136 F CB -0.431 38.513 39.000 -0.094 0.000 0.975 136 F HN 0.072 nan 8.300 nan 0.000 0.476 137 N N 0.670 119.461 118.700 0.153 0.000 2.043 137 N HA -0.215 4.525 4.740 0.000 0.000 0.193 137 N C 1.805 177.270 175.510 -0.075 0.000 1.037 137 N CA 2.112 55.187 53.050 0.041 0.000 0.851 137 N CB -0.455 38.092 38.487 0.101 0.000 1.027 137 N HN 0.514 nan 8.380 nan 0.000 0.422 138 E N -0.170 120.001 120.200 -0.048 0.000 2.085 138 E HA -0.171 4.179 4.350 0.000 0.000 0.194 138 E C 1.557 178.097 176.600 -0.099 0.000 0.994 138 E CA 1.053 57.416 56.400 -0.062 0.000 0.801 138 E CB -0.020 29.654 29.700 -0.042 0.000 0.743 138 E HN 0.414 nan 8.360 nan 0.000 0.453 139 E N 0.303 120.421 120.200 -0.138 0.000 2.216 139 E HA -0.090 4.260 4.350 0.000 0.000 0.192 139 E C 2.157 178.624 176.600 -0.222 0.000 0.988 139 E CA 0.398 56.699 56.400 -0.164 0.000 0.834 139 E CB -0.021 29.580 29.700 -0.164 0.000 0.772 139 E HN 0.269 nan 8.360 nan 0.000 0.479 140 L N 0.383 121.418 121.223 -0.312 0.000 2.072 140 L HA -0.095 4.245 4.340 0.000 0.000 0.205 140 L C 2.390 179.214 176.870 -0.077 0.000 1.079 140 L CA 0.726 55.385 54.840 -0.301 0.000 0.752 140 L CB -0.212 41.542 42.059 -0.507 0.000 0.906 140 L HN 0.061 nan 8.230 nan 0.000 0.436 141 I N -0.144 120.363 120.570 -0.105 0.000 2.163 141 I HA -0.342 3.829 4.170 0.000 0.000 0.243 141 I C 2.133 178.229 176.117 -0.034 0.000 1.085 141 I CA 1.210 62.474 61.300 -0.060 0.000 1.347 141 I CB -0.362 37.599 38.000 -0.066 0.000 1.044 141 I HN 0.359 nan 8.210 nan 0.000 0.408 142 N N 0.705 119.366 118.700 -0.066 0.000 2.149 142 N HA -0.175 4.565 4.740 0.000 0.000 0.188 142 N C 1.891 177.352 175.510 -0.081 0.000 1.019 142 N CA 1.245 54.254 53.050 -0.068 0.000 0.857 142 N CB -0.497 37.946 38.487 -0.073 0.000 0.997 142 N HN 0.287 nan 8.380 nan 0.000 0.426 143 L N 0.545 121.700 121.223 -0.113 0.000 2.012 143 L HA -0.186 4.154 4.340 0.000 0.000 0.210 143 L C 2.287 179.036 176.870 -0.201 0.000 1.073 143 L CA 1.335 56.066 54.840 -0.183 0.000 0.748 143 L CB -0.319 41.573 42.059 -0.279 0.000 0.891 143 L HN 0.363 nan 8.230 nan 0.000 0.431 144 H N -0.840 118.144 119.070 -0.144 0.000 2.423 144 H HA -0.089 4.467 4.556 0.000 0.000 0.297 144 H C 2.426 177.692 175.328 -0.104 0.000 1.075 144 H CA 1.178 57.160 56.048 -0.110 0.000 1.342 144 H CB 0.115 29.816 29.762 -0.102 0.000 1.395 144 H HN 0.337 nan 8.280 nan 0.000 0.530 145 R N 0.003 120.505 120.500 0.002 0.000 2.073 145 R HA -0.082 4.258 4.340 0.000 0.000 0.234 145 R C 2.701 178.929 176.300 -0.120 0.000 1.134 145 R CA 1.026 57.090 56.100 -0.060 0.000 0.952 145 R CB -0.386 29.876 30.300 -0.063 0.000 0.850 145 R HN 0.262 nan 8.270 nan 0.000 0.433 146 G N 0.455 109.181 108.800 -0.123 0.000 2.433 146 G HA2 -0.339 3.621 3.960 0.000 0.000 0.216 146 G HA3 -0.339 3.621 3.960 0.000 0.000 0.216 146 G C 1.355 176.144 174.900 -0.184 0.000 1.186 146 G CA 0.710 45.714 45.100 -0.161 0.000 0.779 146 G HN 0.252 nan 8.290 nan 0.000 0.543 147 Q N 0.620 120.330 119.800 -0.149 0.000 2.096 147 Q HA 0.022 4.363 4.340 0.000 0.000 0.204 147 Q C 2.528 178.461 176.000 -0.113 0.000 0.982 147 Q CA 2.161 57.887 55.803 -0.129 0.000 0.850 147 Q CB -0.935 27.712 28.738 -0.151 0.000 0.901 147 Q HN 0.328 nan 8.270 nan 0.000 0.422 148 G N 0.143 108.885 108.800 -0.097 0.000 2.422 148 G HA2 -0.223 3.737 3.960 0.000 0.000 0.218 148 G HA3 -0.223 3.737 3.960 0.000 0.000 0.218 148 G C 1.263 176.077 174.900 -0.143 0.000 1.146 148 G CA 0.843 45.903 45.100 -0.068 0.000 0.769 148 G HN 0.376 nan 8.290 nan 0.000 0.547 149 L N 0.809 121.839 121.223 -0.322 0.000 2.072 149 L HA 0.067 4.407 4.340 0.000 0.000 0.205 149 L C 2.270 178.647 176.870 -0.822 0.000 1.079 149 L CA 1.857 56.284 54.840 -0.688 0.000 0.752 149 L CB -0.562 40.989 42.059 -0.847 0.000 0.906 149 L HN 0.170 nan 8.230 nan 0.000 0.436 150 D N -0.628 119.488 120.400 -0.474 0.000 2.123 150 D HA -0.202 4.438 4.640 0.000 0.000 0.196 150 D C 2.251 178.537 176.300 -0.023 0.000 0.992 150 D CA 1.465 55.355 54.000 -0.184 0.000 0.833 150 D CB -0.020 40.735 40.800 -0.075 0.000 0.954 150 D HN 0.393 nan 8.370 nan 0.000 0.455 151 I N -0.613 119.935 120.570 -0.036 0.000 2.252 151 I HA -0.229 3.942 4.170 0.000 0.000 0.245 151 I C 2.084 178.259 176.117 0.097 0.000 1.102 151 I CA 0.719 62.040 61.300 0.036 0.000 1.385 151 I CB -0.307 37.708 38.000 0.026 0.000 1.064 151 I HN 0.089 nan 8.210 nan 0.000 0.414 152 Y N 0.950 121.236 120.300 -0.024 0.000 2.114 152 Y HA -0.303 4.247 4.550 0.001 0.000 0.284 152 Y C 2.326 178.399 175.900 0.288 0.000 1.143 152 Y CA 1.761 59.930 58.100 0.115 0.000 1.135 152 Y CB -0.217 38.188 38.460 -0.092 0.000 0.980 152 Y HN 0.098 nan 8.280 nan 0.000 0.499 153 W N 0.827 122.344 121.300 0.362 0.000 2.338 153 W HA -0.194 4.466 4.660 0.000 0.000 0.304 153 W C 2.733 179.335 176.519 0.138 0.000 1.212 153 W CA 1.673 59.174 57.345 0.261 0.000 1.264 153 W CB -1.265 28.311 29.460 0.194 0.000 1.142 153 W HN 0.161 nan 8.180 nan 0.000 0.512 154 R N 0.531 121.233 120.500 0.336 0.000 2.070 154 R HA -0.156 4.184 4.340 0.000 0.000 0.233 154 R C 1.490 177.835 176.300 0.076 0.000 1.137 154 R CA 2.107 58.313 56.100 0.176 0.000 0.945 154 R CB -0.486 29.888 30.300 0.124 0.000 0.845 154 R HN -0.051 nan 8.270 nan 0.000 0.430 155 D N -0.785 119.627 120.400 0.020 0.000 2.347 155 D HA -0.081 4.560 4.640 0.000 0.000 0.215 155 D C 0.956 177.053 176.300 -0.338 0.000 0.976 155 D CA 0.834 54.749 54.000 -0.141 0.000 0.884 155 D CB 0.064 40.759 40.800 -0.175 0.000 0.915 155 D HN 0.241 nan 8.370 nan 0.000 0.526 156 F N 0.001 119.825 119.950 -0.211 0.000 2.721 156 F HA 0.190 4.718 4.527 0.001 0.000 0.301 156 F C 0.755 176.530 175.800 -0.041 0.000 1.096 156 F CA -0.638 57.242 58.000 -0.201 0.000 1.308 156 F CB 0.282 39.026 39.000 -0.426 0.000 1.086 156 F HN -0.161 nan 8.300 nan 0.000 0.587 157 L N 3.339 124.635 121.223 0.122 0.000 2.559 157 L HA 0.019 4.359 4.340 0.000 0.000 0.282 157 L C -1.763 175.133 176.870 0.043 0.000 1.232 157 L CA -0.709 54.187 54.840 0.094 0.000 0.885 157 L CB 0.227 42.324 42.059 0.063 0.000 1.131 157 L HN -0.134 nan 8.230 nan 0.000 0.498 158 P HA 0.072 nan 4.420 nan 0.000 0.243 158 P C 0.456 177.816 177.300 0.100 0.000 1.672 158 P CA -0.115 63.023 63.100 0.064 0.000 1.000 158 P CB 0.282 32.006 31.700 0.040 0.000 1.562 159 E N 0.736 121.029 120.200 0.156 0.000 2.051 159 E HA -0.084 4.266 4.350 0.000 0.000 0.192 159 E C 0.054 176.749 176.600 0.157 0.000 0.991 159 E CA 0.947 57.457 56.400 0.184 0.000 0.799 159 E CB 0.044 29.922 29.700 0.297 0.000 0.748 159 E HN 0.269 nan 8.360 nan 0.000 0.449 160 I N 1.339 122.018 120.570 0.181 0.000 2.466 160 I HA 0.312 4.482 4.170 0.000 0.000 0.289 160 I C -0.723 175.371 176.117 -0.038 0.000 1.026 160 I CA -0.646 60.710 61.300 0.094 0.000 1.078 160 I CB 2.122 40.235 38.000 0.189 0.000 1.249 160 I HN -0.001 nan 8.210 nan 0.000 0.429 161 I N 8.040 128.548 120.570 -0.104 0.000 2.328 161 I HA 0.323 4.494 4.170 0.000 0.000 0.287 161 I C -1.982 173.943 176.117 -0.321 0.000 1.012 161 I CA -1.763 59.432 61.300 -0.174 0.000 1.195 161 I CB 1.482 39.444 38.000 -0.064 0.000 1.350 161 I HN 0.302 nan 8.210 nan 0.000 0.464 162 P HA 0.131 nan 4.420 nan 0.000 0.272 162 P C -0.239 176.849 177.300 -0.354 0.000 1.223 162 P CA -0.204 62.490 63.100 -0.677 0.000 0.784 162 P CB 0.703 31.575 31.700 -1.382 0.000 0.923 163 T N -2.212 112.194 114.554 -0.246 0.000 2.862 163 T HA 0.125 4.475 4.350 0.000 0.000 0.276 163 T C 1.297 175.935 174.700 -0.103 0.000 0.974 163 T CA -0.436 61.575 62.100 -0.149 0.000 0.966 163 T CB 0.907 69.728 68.868 -0.079 0.000 1.072 163 T HN 0.483 nan 8.240 nan 0.000 0.538 164 Q N -0.187 119.557 119.800 -0.093 0.000 2.124 164 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 164 Q C 2.143 178.224 176.000 0.135 0.000 0.977 164 Q CA 1.879 57.648 55.803 -0.056 0.000 0.850 164 Q CB -0.115 28.576 28.738 -0.079 0.000 0.901 164 Q HN 0.910 nan 8.270 nan 0.000 0.429 165 E N -0.261 120.005 120.200 0.110 0.000 2.072 165 E HA -0.188 4.162 4.350 0.000 0.000 0.191 165 E C 1.975 178.678 176.600 0.172 0.000 0.985 165 E CA 1.060 57.550 56.400 0.151 0.000 0.801 165 E CB -0.036 29.729 29.700 0.107 0.000 0.750 165 E HN 0.430 nan 8.360 nan 0.000 0.452 166 M N -0.282 119.398 119.600 0.133 0.000 2.117 166 M HA -0.159 4.322 4.480 0.000 0.000 0.262 166 M C 2.213 178.726 176.300 0.354 0.000 1.065 166 M CA 1.520 56.941 55.300 0.202 0.000 1.114 166 M CB -0.438 32.206 32.600 0.074 0.000 1.361 166 M HN 0.241 nan 8.290 nan 0.000 0.408 167 Y N 1.331 121.719 120.300 0.147 0.000 2.128 167 Y HA -0.245 4.305 4.550 0.000 0.000 0.284 167 Y C 1.921 177.983 175.900 0.271 0.000 1.154 167 Y CA 1.709 59.966 58.100 0.262 0.000 1.149 167 Y CB -0.212 38.320 38.460 0.120 0.000 0.976 167 Y HN 0.068 nan 8.280 nan 0.000 0.505 168 L N 0.332 121.820 121.223 0.443 0.000 2.046 168 L HA -0.274 4.066 4.340 0.000 0.000 0.208 168 L C 2.173 179.127 176.870 0.140 0.000 1.077 168 L CA 1.383 56.414 54.840 0.319 0.000 0.747 168 L CB -0.691 41.575 42.059 0.345 0.000 0.896 168 L HN 0.324 nan 8.230 nan 0.000 0.432 169 N N -0.315 118.470 118.700 0.142 0.000 2.188 169 N HA -0.195 4.545 4.740 0.000 0.000 0.184 169 N C 1.845 177.376 175.510 0.035 0.000 1.018 169 N CA 1.193 54.296 53.050 0.087 0.000 0.858 169 N CB -0.260 38.289 38.487 0.102 0.000 0.989 169 N HN 0.278 nan 8.380 nan 0.000 0.426 170 M N 0.961 120.589 119.600 0.047 0.000 2.080 170 M HA -0.093 4.387 4.480 0.000 0.000 0.260 170 M C 1.709 177.934 176.300 -0.126 0.000 1.068 170 M CA 1.253 56.512 55.300 -0.069 0.000 1.109 170 M CB -0.469 32.087 32.600 -0.073 0.000 1.342 170 M HN -0.125 nan 8.290 nan 0.000 0.405 171 V N 0.884 120.691 119.914 -0.178 0.000 2.490 171 V HA -0.306 3.814 4.120 0.000 0.000 0.250 171 V C 2.697 178.771 176.094 -0.034 0.000 1.061 171 V CA 1.411 63.631 62.300 -0.135 0.000 1.064 171 V CB -0.617 31.114 31.823 -0.153 0.000 0.670 171 V HN 0.492 nan 8.190 nan 0.000 0.461 172 M N -0.610 118.982 119.600 -0.014 0.000 2.213 172 M HA -0.134 4.346 4.480 0.000 0.000 0.263 172 M C 2.029 178.317 176.300 -0.020 0.000 1.062 172 M CA 1.530 56.829 55.300 -0.003 0.000 1.105 172 M CB -1.078 31.526 32.600 0.007 0.000 1.385 172 M HN 0.472 nan 8.290 nan 0.000 0.417 173 N N 0.175 118.850 118.700 -0.041 0.000 2.124 173 N HA -0.126 4.614 4.740 0.000 0.000 0.189 173 N C 1.696 177.161 175.510 -0.075 0.000 1.050 173 N CA 1.053 54.067 53.050 -0.061 0.000 0.848 173 N CB -0.333 38.108 38.487 -0.077 0.000 1.027 173 N HN 0.318 nan 8.380 nan 0.000 0.435 174 K N 0.459 120.806 120.400 -0.088 0.000 2.032 174 K HA -0.096 4.224 4.320 0.000 0.000 0.209 174 K C 1.460 178.024 176.600 -0.061 0.000 1.048 174 K CA 1.711 57.943 56.287 -0.093 0.000 0.927 174 K CB 0.035 32.478 32.500 -0.094 0.000 0.712 174 K HN 0.151 nan 8.250 nan 0.000 0.441 175 T N -1.259 113.292 114.554 -0.005 0.000 3.039 175 T HA 0.075 4.425 4.350 0.000 0.000 0.250 175 T C 1.655 176.437 174.700 0.136 0.000 1.052 175 T CA 0.582 62.720 62.100 0.064 0.000 1.125 175 T CB 0.332 69.293 68.868 0.154 0.000 0.908 175 T HN 0.420 nan 8.240 nan 0.000 0.473 176 G N 1.180 110.040 108.800 0.099 0.000 2.448 176 G HA2 0.082 4.043 3.960 0.000 0.000 0.218 176 G HA3 0.082 4.043 3.960 0.000 0.000 0.218 176 G C 1.625 176.551 174.900 0.043 0.000 1.135 176 G CA 0.770 45.938 45.100 0.113 0.000 0.784 176 G HN 0.520 nan 8.290 nan 0.000 0.543 177 G N 1.174 109.953 108.800 -0.036 0.000 2.586 177 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 177 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 177 G C 1.684 176.507 174.900 -0.127 0.000 1.216 177 G CA 0.844 45.888 45.100 -0.094 0.000 0.786 177 G HN 0.371 nan 8.290 nan 0.000 0.583 178 L N -0.892 120.211 121.223 -0.200 0.000 2.141 178 L HA 0.038 4.378 4.340 0.000 0.000 0.209 178 L C 2.792 179.506 176.870 -0.261 0.000 1.094 178 L CA 0.870 55.547 54.840 -0.272 0.000 0.763 178 L CB -0.245 41.588 42.059 -0.376 0.000 0.908 178 L HN 0.179 nan 8.230 nan 0.000 0.437 179 F N 0.136 120.004 119.950 -0.136 0.000 2.113 179 F HA -0.163 4.364 4.527 0.000 0.000 0.297 179 F C 2.750 178.495 175.800 -0.092 0.000 1.103 179 F CA 1.266 59.188 58.000 -0.131 0.000 1.248 179 F CB -0.510 38.397 39.000 -0.154 0.000 0.999 179 F HN -0.053 nan 8.300 nan 0.000 0.475 180 R N -0.322 120.236 120.500 0.097 0.000 2.096 180 R HA -0.160 4.180 4.340 0.000 0.000 0.235 180 R C 2.122 178.423 176.300 0.001 0.000 1.127 180 R CA 1.195 57.315 56.100 0.034 0.000 0.968 180 R CB -0.856 29.446 30.300 0.003 0.000 0.861 180 R HN 0.227 nan 8.270 nan 0.000 0.440 181 L N 0.887 122.088 121.223 -0.037 0.000 1.994 181 L HA -0.152 4.188 4.340 0.000 0.000 0.208 181 L C 1.891 178.753 176.870 -0.013 0.000 1.071 181 L CA 2.026 56.838 54.840 -0.048 0.000 0.745 181 L CB -1.023 40.971 42.059 -0.109 0.000 0.892 181 L HN 0.052 nan 8.230 nan 0.000 0.431 182 T N 0.111 114.655 114.554 -0.017 0.000 2.652 182 T HA -0.237 4.114 4.350 0.000 0.000 0.267 182 T C 1.853 176.569 174.700 0.027 0.000 1.039 182 T CA 2.051 64.154 62.100 0.005 0.000 1.153 182 T CB -0.520 68.349 68.868 0.002 0.000 0.863 182 T HN 0.357 nan 8.240 nan 0.000 0.428 183 L N 0.884 122.131 121.223 0.041 0.000 2.027 183 L HA -0.003 4.337 4.340 0.000 0.000 0.206 183 L C 2.556 179.441 176.870 0.025 0.000 1.074 183 L CA 1.696 56.561 54.840 0.041 0.000 0.745 183 L CB -0.331 41.761 42.059 0.055 0.000 0.898 183 L HN 0.065 nan 8.230 nan 0.000 0.433 184 R N -0.797 119.713 120.500 0.018 0.000 2.096 184 R HA -0.123 4.217 4.340 0.000 0.000 0.235 184 R C 2.258 178.567 176.300 0.015 0.000 1.127 184 R CA 1.589 57.696 56.100 0.012 0.000 0.968 184 R CB -0.514 29.788 30.300 0.004 0.000 0.861 184 R HN 0.393 nan 8.270 nan 0.000 0.440 185 L N 0.168 121.404 121.223 0.021 0.000 1.994 185 L HA -0.200 4.140 4.340 0.000 0.000 0.208 185 L C 2.582 179.467 176.870 0.024 0.000 1.071 185 L CA 1.490 56.346 54.840 0.027 0.000 0.745 185 L CB -0.342 41.739 42.059 0.037 0.000 0.892 185 L HN 0.226 nan 8.230 nan 0.000 0.431 186 M N -0.767 118.848 119.600 0.024 0.000 2.149 186 M HA -0.247 4.233 4.480 0.000 0.000 0.261 186 M C 2.080 178.391 176.300 0.018 0.000 1.064 186 M CA 1.748 57.061 55.300 0.022 0.000 1.102 186 M CB -0.346 32.269 32.600 0.024 0.000 1.369 186 M HN 0.249 nan 8.290 nan 0.000 0.408 187 E N -0.171 120.038 120.200 0.016 0.000 2.158 187 E HA -0.075 4.275 4.350 0.000 0.000 0.191 187 E C 1.977 178.585 176.600 0.013 0.000 0.982 187 E CA 0.964 57.371 56.400 0.012 0.000 0.823 187 E CB -0.027 29.678 29.700 0.007 0.000 0.766 187 E HN 0.500 nan 8.360 nan 0.000 0.468 188 A N 0.661 123.490 122.820 0.015 0.000 2.067 188 A HA -0.010 4.310 4.320 0.000 0.000 0.217 188 A C 2.008 179.604 177.584 0.020 0.000 1.156 188 A CA 0.575 52.621 52.037 0.016 0.000 0.683 188 A CB -0.144 18.864 19.000 0.014 0.000 0.808 188 A HN 0.110 nan 8.150 nan 0.000 0.455 189 L N -0.851 120.385 121.223 0.022 0.000 2.307 189 L HA 0.063 4.404 4.340 0.000 0.000 0.211 189 L C 1.369 178.251 176.870 0.020 0.000 1.099 189 L CA 0.091 54.945 54.840 0.024 0.000 0.816 189 L CB -0.218 41.857 42.059 0.026 0.000 0.952 189 L HN 0.311 nan 8.230 nan 0.000 0.455 190 S N 1.405 117.115 115.700 0.017 0.000 2.931 190 S HA -0.039 4.431 4.470 0.000 0.000 0.342 190 S C -1.014 173.595 174.600 0.015 0.000 1.220 190 S CA -0.848 57.361 58.200 0.015 0.000 1.045 190 S CB 0.470 63.678 63.200 0.013 0.000 0.758 190 S HN 0.130 nan 8.310 nan 0.000 0.508 191 P HA 0.078 nan 4.420 nan 0.000 0.240 191 P C 0.287 177.594 177.300 0.012 0.000 1.190 191 P CA 0.075 63.183 63.100 0.013 0.000 0.781 191 P CB 0.115 31.822 31.700 0.012 0.000 0.931 198 S N 1.513 117.199 115.700 -0.022 0.000 2.554 198 S HA 0.062 4.532 4.470 0.000 0.000 0.290 198 S C 1.084 175.573 174.600 -0.186 0.000 1.309 198 S CA -0.251 57.903 58.200 -0.076 0.000 1.047 198 S CB 0.070 63.262 63.200 -0.013 0.000 0.828 198 S HN 0.529 nan 8.310 nan 0.000 0.509 199 L N 5.076 126.219 121.223 -0.132 0.000 2.653 199 L HA 0.125 4.465 4.340 0.000 0.000 0.231 199 L C 1.812 178.699 176.870 0.030 0.000 1.153 199 L CA -0.170 54.618 54.840 -0.087 0.000 0.933 199 L CB -0.136 41.888 42.059 -0.059 0.000 1.175 199 L HN 0.550 nan 8.230 nan 0.000 0.473 200 V N 1.082 121.000 119.914 0.007 0.000 2.287 200 V HA -0.192 3.929 4.120 0.000 0.000 0.248 200 V C -0.085 176.004 176.094 -0.008 0.000 1.053 200 V CA 2.128 64.433 62.300 0.008 0.000 1.027 200 V CB -1.211 30.614 31.823 0.003 0.000 0.646 200 V HN 0.378 nan 8.190 nan 0.000 0.447 201 P HA -0.209 nan 4.420 nan 0.000 0.216 201 P C 1.732 178.964 177.300 -0.113 0.000 1.153 201 P CA 1.584 64.662 63.100 -0.038 0.000 0.858 201 P CB -0.150 31.582 31.700 0.054 0.000 0.789 202 F N -0.359 119.519 119.950 -0.121 0.000 2.186 202 F HA -0.134 4.393 4.527 0.001 0.000 0.299 202 F C 1.958 177.663 175.800 -0.159 0.000 1.090 202 F CA 1.159 59.079 58.000 -0.133 0.000 1.307 202 F CB -0.758 38.207 39.000 -0.058 0.000 1.019 202 F HN -0.239 nan 8.300 nan 0.000 0.489 203 I N 0.694 121.122 120.570 -0.237 0.000 2.439 203 I HA -0.217 3.953 4.170 0.000 0.000 0.251 203 I C 1.965 177.870 176.117 -0.354 0.000 1.139 203 I CA 1.339 62.443 61.300 -0.326 0.000 1.438 203 I CB -0.808 37.161 38.000 -0.051 0.000 1.085 203 I HN 0.172 nan 8.210 nan 0.000 0.427 204 N N -0.209 118.354 118.700 -0.230 0.000 2.058 204 N HA -0.224 4.516 4.740 0.000 0.000 0.191 204 N C 1.797 177.164 175.510 -0.238 0.000 1.037 204 N CA 1.289 54.236 53.050 -0.171 0.000 0.848 204 N CB -0.219 38.199 38.487 -0.115 0.000 1.021 204 N HN 0.202 nan 8.380 nan 0.000 0.422 205 L N 1.154 122.180 121.223 -0.328 0.000 2.042 205 L HA -0.087 4.253 4.340 0.000 0.000 0.210 205 L C 1.955 178.589 176.870 -0.393 0.000 1.076 205 L CA 1.277 55.912 54.840 -0.341 0.000 0.749 205 L CB -0.646 41.160 42.059 -0.423 0.000 0.893 205 L HN 0.226 nan 8.230 nan 0.000 0.432 206 L N -0.545 120.311 121.223 -0.613 0.000 2.083 206 L HA 0.024 4.365 4.340 0.000 0.000 0.209 206 L C 2.241 178.807 176.870 -0.507 0.000 1.083 206 L CA 1.985 56.449 54.840 -0.626 0.000 0.752 206 L CB -1.279 40.244 42.059 -0.894 0.000 0.899 206 L HN 0.260 nan 8.230 nan 0.000 0.433 207 G N -0.178 108.315 108.800 -0.511 0.000 2.402 207 G HA2 -0.209 3.752 3.960 0.000 0.000 0.216 207 G HA3 -0.209 3.752 3.960 0.000 0.000 0.216 207 G C 1.600 176.516 174.900 0.027 0.000 1.162 207 G CA 1.075 46.051 45.100 -0.206 0.000 0.777 207 G HN 0.470 nan 8.290 nan 0.000 0.539 208 I N 0.495 121.049 120.570 -0.028 0.000 2.179 208 I HA -0.146 4.024 4.170 0.000 0.000 0.242 208 I C 2.662 178.812 176.117 0.054 0.000 1.088 208 I CA 0.844 62.175 61.300 0.052 0.000 1.357 208 I CB -0.199 37.826 38.000 0.042 0.000 1.051 208 I HN 0.134 nan 8.210 nan 0.000 0.409 209 I N -0.483 120.071 120.570 -0.027 0.000 2.179 209 I HA -0.351 3.820 4.170 0.000 0.000 0.242 209 I C 2.567 178.690 176.117 0.009 0.000 1.088 209 I CA 1.636 62.909 61.300 -0.045 0.000 1.357 209 I CB -0.430 37.508 38.000 -0.104 0.000 1.051 209 I HN 0.166 nan 8.210 nan 0.000 0.409 210 Y N 1.242 121.500 120.300 -0.071 0.000 2.114 210 Y HA -0.390 4.160 4.550 0.000 0.000 0.282 210 Y C 2.771 178.719 175.900 0.079 0.000 1.165 210 Y CA 2.289 60.398 58.100 0.015 0.000 1.148 210 Y CB -0.200 38.309 38.460 0.082 0.000 0.972 210 Y HN 0.165 nan 8.280 nan 0.000 0.504 211 Q N 0.317 120.282 119.800 0.276 0.000 2.083 211 Q HA -0.120 4.220 4.340 0.000 0.000 0.198 211 Q C 2.054 178.172 176.000 0.197 0.000 0.969 211 Q CA 2.057 58.008 55.803 0.246 0.000 0.838 211 Q CB -0.487 28.396 28.738 0.241 0.000 0.900 211 Q HN 0.640 nan 8.270 nan 0.000 0.436 212 I N -0.024 120.625 120.570 0.132 0.000 2.286 212 I HA -0.255 3.916 4.170 0.000 0.000 0.248 212 I C 2.565 178.691 176.117 0.016 0.000 1.115 212 I CA 1.224 62.529 61.300 0.008 0.000 1.392 212 I CB -0.346 37.474 38.000 -0.300 0.000 1.065 212 I HN 0.214 nan 8.210 nan 0.000 0.418 213 R N 1.034 121.524 120.500 -0.017 0.000 2.075 213 R HA -0.226 4.114 4.340 0.000 0.000 0.232 213 R C 1.978 178.303 176.300 0.042 0.000 1.126 213 R CA 2.186 58.275 56.100 -0.018 0.000 0.963 213 R CB -0.262 29.960 30.300 -0.129 0.000 0.858 213 R HN 0.271 nan 8.270 nan 0.000 0.435 214 D N 0.432 120.835 120.400 0.004 0.000 2.092 214 D HA -0.182 4.459 4.640 0.000 0.000 0.193 214 D C 1.280 177.645 176.300 0.107 0.000 0.994 214 D CA 1.844 55.869 54.000 0.042 0.000 0.828 214 D CB -0.200 40.647 40.800 0.079 0.000 0.963 214 D HN 0.209 nan 8.370 nan 0.000 0.450 215 D N -1.100 119.392 120.400 0.154 0.000 2.123 215 D HA -0.191 4.449 4.640 0.000 0.000 0.196 215 D C 1.765 178.155 176.300 0.150 0.000 0.992 215 D CA 0.866 54.970 54.000 0.174 0.000 0.833 215 D CB -0.602 40.349 40.800 0.252 0.000 0.954 215 D HN 0.382 nan 8.370 nan 0.000 0.455 216 Y N 1.227 121.559 120.300 0.053 0.000 2.114 216 Y HA -0.131 4.419 4.550 0.001 0.000 0.284 216 Y C 2.173 178.092 175.900 0.033 0.000 1.143 216 Y CA 1.370 59.493 58.100 0.038 0.000 1.135 216 Y CB -0.379 38.083 38.460 0.004 0.000 0.980 216 Y HN -0.092 nan 8.280 nan 0.000 0.499 217 L N 0.632 121.925 121.223 0.117 0.000 2.127 217 L HA -0.276 4.065 4.340 0.000 0.000 0.211 217 L C 2.507 179.370 176.870 -0.012 0.000 1.089 217 L CA 1.538 56.399 54.840 0.035 0.000 0.757 217 L CB -0.829 41.285 42.059 0.093 0.000 0.899 217 L HN 0.427 nan 8.230 nan 0.000 0.434 218 N N 0.886 119.595 118.700 0.015 0.000 2.149 218 N HA -0.196 4.544 4.740 0.000 0.000 0.188 218 N C 1.795 177.307 175.510 0.004 0.000 1.019 218 N CA 1.504 54.572 53.050 0.031 0.000 0.857 218 N CB 0.104 38.616 38.487 0.042 0.000 0.997 218 N HN 0.370 nan 8.380 nan 0.000 0.426 219 L N -0.132 121.052 121.223 -0.065 0.000 2.253 219 L HA 0.046 4.386 4.340 0.000 0.000 0.205 219 L C 2.352 179.171 176.870 -0.085 0.000 1.078 219 L CA 0.403 55.203 54.840 -0.068 0.000 0.805 219 L CB -0.251 41.737 42.059 -0.117 0.000 0.963 219 L HN -0.039 nan 8.230 nan 0.000 0.459 220 K N 0.581 120.828 120.400 -0.255 0.000 2.148 220 K HA -0.127 4.194 4.320 0.000 0.000 0.204 220 K C 1.404 177.949 176.600 -0.091 0.000 1.050 220 K CA 1.241 57.367 56.287 -0.269 0.000 0.942 220 K CB -0.170 32.000 32.500 -0.550 0.000 0.724 220 K HN 0.169 nan 8.250 nan 0.000 0.446 221 D N -1.160 119.226 120.400 -0.023 0.000 2.323 221 D HA -0.068 4.573 4.640 0.000 0.000 0.209 221 D C 1.326 177.646 176.300 0.034 0.000 0.973 221 D CA 0.449 54.460 54.000 0.017 0.000 0.874 221 D CB -0.035 40.797 40.800 0.054 0.000 0.930 221 D HN 0.165 nan 8.370 nan 0.000 0.521 222 F N 1.135 121.032 119.950 -0.088 0.000 2.262 222 F HA 0.110 4.636 4.527 -0.001 0.000 0.292 222 F C 1.301 177.041 175.800 -0.101 0.000 1.081 222 F CA 0.288 58.227 58.000 -0.102 0.000 1.355 222 F CB 0.083 39.034 39.000 -0.081 0.000 1.069 222 F HN -0.212 nan 8.300 nan 0.000 0.506 231 A N 1.179 123.873 122.820 -0.209 0.000 2.791 231 A HA -0.259 4.061 4.320 0.000 0.000 0.292 231 A C 1.377 178.837 177.584 -0.207 0.000 1.487 231 A CA 1.041 52.880 52.037 -0.331 0.000 0.760 231 A CB -1.792 16.718 19.000 -0.817 0.000 1.031 231 A HN 0.423 nan 8.150 nan 0.000 0.503 232 E N 0.049 120.216 120.200 -0.055 0.000 2.171 232 E HA -0.212 4.138 4.350 0.000 0.000 0.197 232 E C 1.274 177.854 176.600 -0.033 0.000 0.997 232 E CA 1.566 57.945 56.400 -0.034 0.000 0.810 232 E CB -0.144 29.550 29.700 -0.011 0.000 0.738 232 E HN 0.812 nan 8.360 nan 0.000 0.467 233 D N 0.055 120.442 120.400 -0.021 0.000 2.221 233 D HA -0.137 4.503 4.640 0.000 0.000 0.204 233 D C 1.967 178.258 176.300 -0.015 0.000 0.982 233 D CA 0.642 54.643 54.000 0.002 0.000 0.857 233 D CB -0.165 40.649 40.800 0.024 0.000 0.934 233 D HN 0.295 nan 8.370 nan 0.000 0.475 234 I N 0.282 120.819 120.570 -0.055 0.000 2.277 234 I HA -0.189 3.981 4.170 0.000 0.000 0.243 234 I C 2.179 178.266 176.117 -0.050 0.000 1.094 234 I CA 0.950 62.214 61.300 -0.061 0.000 1.393 234 I CB -0.380 37.558 38.000 -0.102 0.000 1.078 234 I HN -0.073 nan 8.210 nan 0.000 0.417 235 T N 0.034 114.552 114.554 -0.060 0.000 2.803 235 T HA -0.254 4.096 4.350 0.000 0.000 0.269 235 T C 1.771 176.458 174.700 -0.022 0.000 1.052 235 T CA 1.545 63.621 62.100 -0.040 0.000 1.136 235 T CB -0.261 68.585 68.868 -0.037 0.000 0.864 235 T HN 0.424 nan 8.240 nan 0.000 0.467 236 E N 0.408 120.600 120.200 -0.014 0.000 2.216 236 E HA 0.051 4.401 4.350 0.000 0.000 0.192 236 E C 1.422 178.026 176.600 0.006 0.000 0.988 236 E CA 0.542 56.942 56.400 -0.000 0.000 0.834 236 E CB -0.166 29.542 29.700 0.012 0.000 0.772 236 E HN 0.519 nan 8.360 nan 0.000 0.479 237 G N 2.352 111.155 108.800 0.004 0.000 2.182 237 G HA2 -0.324 3.637 3.960 0.000 0.000 0.248 237 G HA3 -0.324 3.637 3.960 0.000 0.000 0.248 237 G C 0.040 174.965 174.900 0.041 0.000 1.042 237 G CA 0.585 45.691 45.100 0.010 0.000 0.775 237 G HN 0.305 nan 8.290 nan 0.000 0.501 238 K N 0.088 120.522 120.400 0.056 0.000 2.401 238 K HA 0.335 4.656 4.320 0.000 0.000 0.278 238 K C 0.913 177.589 176.600 0.126 0.000 1.018 238 K CA -0.681 55.668 56.287 0.102 0.000 0.981 238 K CB 0.097 32.657 32.500 0.100 0.000 0.933 238 K HN 0.019 nan 8.250 nan 0.000 0.477 239 L N 5.289 126.631 121.223 0.198 0.000 2.437 239 L HA 0.054 4.394 4.340 0.000 0.000 0.243 239 L C 0.368 177.395 176.870 0.261 0.000 1.346 239 L CA 0.403 55.359 54.840 0.193 0.000 1.233 239 L CB -1.266 40.943 42.059 0.250 0.000 1.436 239 L HN 0.715 nan 8.230 nan 0.000 0.416 240 S N -0.559 115.255 115.700 0.189 0.000 2.608 240 S HA 0.079 4.550 4.470 0.000 0.000 0.261 240 S C 1.243 175.891 174.600 0.079 0.000 1.314 240 S CA -0.404 57.937 58.200 0.235 0.000 0.992 240 S CB 0.704 64.002 63.200 0.164 0.000 0.935 240 S HN 0.384 nan 8.310 nan 0.000 0.564 241 F N 2.397 122.251 119.950 -0.159 0.000 2.120 241 F HA 0.056 4.583 4.527 0.000 0.000 0.300 241 F C -1.136 174.522 175.800 -0.238 0.000 1.095 241 F CA 1.453 59.139 58.000 -0.523 0.000 1.249 241 F CB -1.309 37.395 39.000 -0.492 0.000 0.995 241 F HN 0.477 nan 8.300 nan 0.000 0.480 242 P HA -0.139 nan 4.420 nan 0.000 0.218 242 P C 1.969 179.226 177.300 -0.072 0.000 1.152 242 P CA 1.260 64.373 63.100 0.021 0.000 0.826 242 P CB -0.031 31.729 31.700 0.099 0.000 0.790 243 I N -0.981 119.545 120.570 -0.072 0.000 2.252 243 I HA -0.142 4.028 4.170 0.000 0.000 0.245 243 I C 2.185 178.210 176.117 -0.153 0.000 1.102 243 I CA 1.452 62.701 61.300 -0.086 0.000 1.385 243 I CB -1.371 36.604 38.000 -0.042 0.000 1.064 243 I HN -0.130 nan 8.210 nan 0.000 0.414 244 V N 0.746 120.525 119.914 -0.225 0.000 2.407 244 V HA -0.284 3.836 4.120 0.000 0.000 0.248 244 V C 2.605 178.488 176.094 -0.351 0.000 1.055 244 V CA 1.899 64.021 62.300 -0.296 0.000 1.049 244 V CB -0.994 30.592 31.823 -0.394 0.000 0.662 244 V HN 0.503 nan 8.190 nan 0.000 0.455 245 H N 0.759 119.518 119.070 -0.519 0.000 2.276 245 H HA -0.143 4.413 4.556 0.000 0.000 0.301 245 H C 2.293 177.446 175.328 -0.292 0.000 1.073 245 H CA 2.014 57.745 56.048 -0.529 0.000 1.311 245 H CB -0.019 29.337 29.762 -0.677 0.000 1.379 245 H HN 0.363 nan 8.280 nan 0.000 0.494 246 A N 1.606 124.277 122.820 -0.248 0.000 1.892 246 A HA -0.149 4.171 4.320 0.000 0.000 0.218 246 A C 2.928 180.444 177.584 -0.113 0.000 1.188 246 A CA 1.614 53.543 52.037 -0.179 0.000 0.631 246 A CB -1.030 17.919 19.000 -0.086 0.000 0.822 246 A HN 0.456 nan 8.150 nan 0.000 0.447 247 L N -0.377 120.769 121.223 -0.129 0.000 2.017 247 L HA -0.211 4.129 4.340 0.000 0.000 0.208 247 L C 2.327 179.220 176.870 0.038 0.000 1.073 247 L CA 1.409 56.211 54.840 -0.063 0.000 0.745 247 L CB -0.597 41.388 42.059 -0.125 0.000 0.894 247 L HN 0.440 nan 8.230 nan 0.000 0.432 248 N N -0.480 118.153 118.700 -0.112 0.000 2.331 248 N HA -0.176 4.564 4.740 0.000 0.000 0.180 248 N C 1.757 177.178 175.510 -0.148 0.000 1.019 248 N CA 1.139 54.107 53.050 -0.136 0.000 0.881 248 N CB -0.101 38.260 38.487 -0.209 0.000 0.972 248 N HN 0.264 nan 8.380 nan 0.000 0.435 249 F N 2.188 121.910 119.950 -0.381 0.000 2.163 249 F HA -0.146 4.382 4.527 0.000 0.000 0.297 249 F C 2.591 178.289 175.800 -0.170 0.000 1.094 249 F CA 1.576 59.364 58.000 -0.353 0.000 1.290 249 F CB -0.439 38.248 39.000 -0.522 0.000 1.017 249 F HN 0.003 nan 8.300 nan 0.000 0.483 250 T N -1.824 112.816 114.554 0.142 0.000 2.904 250 T HA -0.151 4.200 4.350 0.000 0.000 0.267 250 T C 2.068 176.730 174.700 -0.062 0.000 1.059 250 T CA 1.274 63.429 62.100 0.092 0.000 1.137 250 T CB -0.516 68.483 68.868 0.217 0.000 0.879 250 T HN 0.325 nan 8.240 nan 0.000 0.467 251 K N 0.993 121.340 120.400 -0.089 0.000 2.026 251 K HA -0.127 4.193 4.320 0.000 0.000 0.208 251 K C 2.368 178.836 176.600 -0.219 0.000 1.048 251 K CA 1.761 57.889 56.287 -0.265 0.000 0.929 251 K CB -0.561 31.771 32.500 -0.279 0.000 0.713 251 K HN 0.345 nan 8.250 nan 0.000 0.439 252 T N 1.486 115.908 114.554 -0.221 0.000 2.746 252 T HA -0.054 4.296 4.350 0.000 0.000 0.267 252 T C 1.401 175.950 174.700 -0.251 0.000 1.039 252 T CA 1.089 63.053 62.100 -0.227 0.000 1.142 252 T CB 0.013 68.738 68.868 -0.239 0.000 0.866 252 T HN 0.131 nan 8.240 nan 0.000 0.444 253 K N 0.966 121.156 120.400 -0.349 0.000 2.522 253 K HA 0.192 4.512 4.320 0.000 0.000 0.194 253 K C 1.350 177.838 176.600 -0.187 0.000 1.026 253 K CA 0.149 56.247 56.287 -0.315 0.000 1.119 253 K CB -0.539 31.665 32.500 -0.495 0.000 0.856 253 K HN 0.482 nan 8.250 nan 0.000 0.513 254 G N 2.274 110.974 108.800 -0.166 0.000 2.379 254 G HA2 -0.318 3.642 3.960 0.000 0.000 0.297 254 G HA3 -0.318 3.642 3.960 0.000 0.000 0.297 254 G C -0.045 174.806 174.900 -0.082 0.000 1.004 254 G CA 0.279 45.306 45.100 -0.121 0.000 0.921 254 G HN 0.486 nan 8.290 nan 0.000 0.511 255 Q N 0.050 119.810 119.800 -0.066 0.000 3.247 255 Q HA 0.252 4.592 4.340 0.000 0.000 0.326 255 Q C 1.855 177.872 176.000 0.028 0.000 1.402 255 Q CA 0.257 56.059 55.803 -0.002 0.000 0.994 255 Q CB 0.007 28.772 28.738 0.045 0.000 1.647 255 Q HN 0.461 nan 8.270 nan 0.000 0.523 256 T N 0.557 115.111 114.554 -0.001 0.000 2.620 256 T HA -0.275 4.075 4.350 0.000 0.000 0.267 256 T C 1.633 176.379 174.700 0.076 0.000 1.044 256 T CA 1.945 64.056 62.100 0.018 0.000 1.161 256 T CB 0.009 68.871 68.868 -0.009 0.000 0.862 256 T HN 0.489 nan 8.240 nan 0.000 0.438 257 E N 1.072 121.304 120.200 0.054 0.000 2.110 257 E HA -0.152 4.199 4.350 0.000 0.000 0.193 257 E C 2.186 178.824 176.600 0.064 0.000 0.988 257 E CA 1.350 57.782 56.400 0.053 0.000 0.804 257 E CB -0.251 29.472 29.700 0.037 0.000 0.745 257 E HN 0.492 nan 8.360 nan 0.000 0.458 258 Q N -1.308 118.539 119.800 0.078 0.000 2.123 258 Q HA -0.052 4.288 4.340 0.000 0.000 0.199 258 Q C 1.913 177.956 176.000 0.072 0.000 0.966 258 Q CA 1.520 57.368 55.803 0.074 0.000 0.845 258 Q CB -0.405 28.389 28.738 0.094 0.000 0.907 258 Q HN 0.510 nan 8.270 nan 0.000 0.439 259 H N 0.745 119.820 119.070 0.008 0.000 2.319 259 H HA -0.104 4.453 4.556 0.001 0.000 0.299 259 H C 1.295 176.618 175.328 -0.009 0.000 1.092 259 H CA 1.955 57.999 56.048 -0.007 0.000 1.302 259 H CB 0.120 29.870 29.762 -0.020 0.000 1.373 259 H HN 0.193 nan 8.280 nan 0.000 0.497 260 N N 0.080 118.827 118.700 0.078 0.000 2.270 260 N HA -0.113 4.627 4.740 0.000 0.000 0.181 260 N C 1.848 177.343 175.510 -0.024 0.000 1.016 260 N CA 1.113 54.175 53.050 0.020 0.000 0.870 260 N CB -0.239 38.284 38.487 0.061 0.000 0.979 260 N HN 0.464 nan 8.380 nan 0.000 0.431 261 E N 1.172 121.366 120.200 -0.010 0.000 2.106 261 E HA 0.025 4.375 4.350 0.000 0.000 0.192 261 E C 1.845 178.421 176.600 -0.040 0.000 0.984 261 E CA 0.677 57.069 56.400 -0.013 0.000 0.806 261 E CB -0.243 29.461 29.700 0.007 0.000 0.750 261 E HN 0.346 nan 8.360 nan 0.000 0.458 262 I N 0.040 120.566 120.570 -0.073 0.000 2.252 262 I HA -0.261 3.909 4.170 0.000 0.000 0.245 262 I C 2.258 178.310 176.117 -0.108 0.000 1.102 262 I CA 0.823 62.066 61.300 -0.095 0.000 1.385 262 I CB -0.265 37.654 38.000 -0.136 0.000 1.064 262 I HN 0.137 nan 8.210 nan 0.000 0.414 263 L N 0.212 121.346 121.223 -0.147 0.000 2.017 263 L HA -0.202 4.138 4.340 0.000 0.000 0.208 263 L C 2.794 179.626 176.870 -0.062 0.000 1.073 263 L CA 1.458 56.228 54.840 -0.116 0.000 0.745 263 L CB -0.629 41.354 42.059 -0.127 0.000 0.894 263 L HN 0.164 nan 8.230 nan 0.000 0.432 264 R N 0.021 120.493 120.500 -0.047 0.000 2.091 264 R HA -0.164 4.176 4.340 0.000 0.000 0.238 264 R C 2.259 178.543 176.300 -0.027 0.000 1.136 264 R CA 1.451 57.535 56.100 -0.028 0.000 0.959 264 R CB -0.416 29.874 30.300 -0.017 0.000 0.856 264 R HN 0.352 nan 8.270 nan 0.000 0.437 265 I N 0.583 121.135 120.570 -0.031 0.000 2.286 265 I HA -0.257 3.913 4.170 0.000 0.000 0.245 265 I C 2.180 178.279 176.117 -0.031 0.000 1.104 265 I CA 1.086 62.369 61.300 -0.027 0.000 1.397 265 I CB -0.137 37.846 38.000 -0.027 0.000 1.072 265 I HN 0.131 nan 8.210 nan 0.000 0.417 266 L N 0.130 121.331 121.223 -0.037 0.000 2.017 266 L HA -0.231 4.109 4.340 0.000 0.000 0.208 266 L C 2.424 179.279 176.870 -0.026 0.000 1.073 266 L CA 1.423 56.244 54.840 -0.032 0.000 0.745 266 L CB -0.497 41.542 42.059 -0.034 0.000 0.894 266 L HN 0.258 nan 8.230 nan 0.000 0.432 267 L N -0.606 120.600 121.223 -0.028 0.000 2.362 267 L HA -0.185 4.155 4.340 0.000 0.000 0.219 267 L C 2.341 179.196 176.870 -0.025 0.000 1.134 267 L CA 0.605 55.429 54.840 -0.026 0.000 0.807 267 L CB -0.306 41.738 42.059 -0.026 0.000 0.927 267 L HN 0.310 nan 8.230 nan 0.000 0.447 268 L N -0.588 120.622 121.223 -0.022 0.000 2.275 268 L HA -0.085 4.256 4.340 0.000 0.000 0.215 268 L C 0.745 177.603 176.870 -0.020 0.000 1.119 268 L CA 0.122 54.950 54.840 -0.019 0.000 0.790 268 L CB -0.194 41.855 42.059 -0.016 0.000 0.919 268 L HN 0.277 nan 8.230 nan 0.000 0.443 269 R N 0.520 121.007 120.500 -0.022 0.000 3.333 269 R HA -0.160 4.180 4.340 0.000 0.000 0.256 269 R C 0.279 176.568 176.300 -0.019 0.000 1.010 269 R CA 0.822 56.910 56.100 -0.021 0.000 0.680 269 R CB -2.958 27.330 30.300 -0.021 0.000 1.102 269 R HN 0.263 nan 8.270 nan 0.000 0.440 270 T N -1.665 112.876 114.554 -0.022 0.000 2.909 270 T HA 0.382 4.732 4.350 0.000 0.000 0.289 270 T C 1.063 175.750 174.700 -0.022 0.000 1.005 270 T CA -0.025 62.065 62.100 -0.017 0.000 1.084 270 T CB 1.064 69.924 68.868 -0.014 0.000 0.975 270 T HN 0.240 nan 8.240 nan 0.000 0.509 271 S N 2.434 118.129 115.700 -0.008 0.000 2.540 271 S HA 0.132 4.603 4.470 0.000 0.000 0.218 271 S C 0.309 174.917 174.600 0.013 0.000 0.977 271 S CA -0.408 57.793 58.200 0.001 0.000 0.918 271 S CB 0.052 63.263 63.200 0.018 0.000 0.806 271 S HN 0.805 nan 8.310 nan 0.000 0.496 272 D N 2.844 123.252 120.400 0.012 0.000 2.349 272 D HA 0.019 4.659 4.640 0.000 0.000 0.266 272 D C 1.114 177.443 176.300 0.049 0.000 1.293 272 D CA 0.217 54.235 54.000 0.030 0.000 0.926 272 D CB 0.551 41.364 40.800 0.022 0.000 1.090 272 D HN 0.128 nan 8.370 nan 0.000 0.502 273 K N 3.373 123.829 120.400 0.093 0.000 2.089 273 K HA -0.221 4.099 4.320 0.000 0.000 0.210 273 K C 0.698 177.404 176.600 0.175 0.000 1.048 273 K CA 1.528 57.934 56.287 0.198 0.000 0.926 273 K CB 0.228 32.848 32.500 0.200 0.000 0.714 273 K HN 0.411 nan 8.250 nan 0.000 0.448 274 D N 0.564 121.022 120.400 0.097 0.000 2.144 274 D HA -0.134 4.507 4.640 0.000 0.000 0.200 274 D C 1.983 178.322 176.300 0.065 0.000 0.978 274 D CA 1.138 55.181 54.000 0.071 0.000 0.833 274 D CB -0.147 40.680 40.800 0.044 0.000 0.961 274 D HN 0.356 nan 8.370 nan 0.000 0.470 275 I N 0.787 121.387 120.570 0.050 0.000 2.252 275 I HA -0.216 3.954 4.170 0.000 0.000 0.245 275 I C 2.188 178.322 176.117 0.030 0.000 1.102 275 I CA 0.941 62.259 61.300 0.031 0.000 1.385 275 I CB -0.206 37.803 38.000 0.015 0.000 1.064 275 I HN -0.081 nan 8.210 nan 0.000 0.414 276 K N 1.098 121.516 120.400 0.030 0.000 2.063 276 K HA -0.164 4.156 4.320 0.000 0.000 0.208 276 K C 2.113 178.766 176.600 0.089 0.000 1.048 276 K CA 1.367 57.652 56.287 -0.004 0.000 0.928 276 K CB -0.296 32.118 32.500 -0.143 0.000 0.713 276 K HN 0.254 nan 8.250 nan 0.000 0.442 277 L N 1.207 122.541 121.223 0.185 0.000 2.083 277 L HA -0.209 4.132 4.340 0.000 0.000 0.209 277 L C 2.613 179.518 176.870 0.057 0.000 1.083 277 L CA 1.273 56.205 54.840 0.152 0.000 0.752 277 L CB -0.366 41.761 42.059 0.113 0.000 0.899 277 L HN 0.190 nan 8.230 nan 0.000 0.433 278 K N 0.296 120.725 120.400 0.048 0.000 2.063 278 K HA -0.253 4.067 4.320 0.000 0.000 0.208 278 K C 2.150 178.757 176.600 0.011 0.000 1.048 278 K CA 1.598 57.904 56.287 0.032 0.000 0.928 278 K CB -0.145 32.374 32.500 0.032 0.000 0.713 278 K HN 0.098 nan 8.250 nan 0.000 0.442 279 L N 1.385 122.609 121.223 0.002 0.000 2.093 279 L HA -0.071 4.269 4.340 0.000 0.000 0.208 279 L C 1.885 178.731 176.870 -0.040 0.000 1.085 279 L CA 1.493 56.321 54.840 -0.019 0.000 0.755 279 L CB -0.266 41.777 42.059 -0.028 0.000 0.904 279 L HN 0.236 nan 8.230 nan 0.000 0.435 280 I N -0.237 120.312 120.570 -0.035 0.000 2.315 280 I HA -0.308 3.862 4.170 0.000 0.000 0.248 280 I C 2.626 178.645 176.117 -0.164 0.000 1.117 280 I CA 1.519 62.775 61.300 -0.073 0.000 1.404 280 I CB -0.355 37.631 38.000 -0.025 0.000 1.071 280 I HN 0.520 nan 8.210 nan 0.000 0.419 281 Q N 1.200 120.900 119.800 -0.167 0.000 2.167 281 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 281 Q C 2.194 178.069 176.000 -0.208 0.000 0.970 281 Q CA 1.519 57.122 55.803 -0.333 0.000 0.855 281 Q CB -0.363 28.297 28.738 -0.129 0.000 0.911 281 Q HN 0.492 nan 8.270 nan 0.000 0.438 282 I N 0.330 120.861 120.570 -0.066 0.000 2.179 282 I HA -0.255 3.915 4.170 0.000 0.000 0.242 282 I C 1.886 177.969 176.117 -0.056 0.000 1.088 282 I CA 0.873 62.166 61.300 -0.011 0.000 1.357 282 I CB -0.117 37.880 38.000 -0.004 0.000 1.051 282 I HN 0.246 nan 8.210 nan 0.000 0.409 283 L N 0.311 121.477 121.223 -0.095 0.000 2.291 283 L HA -0.156 4.184 4.340 0.000 0.000 0.214 283 L C 2.294 179.084 176.870 -0.133 0.000 1.120 283 L CA 1.495 56.275 54.840 -0.100 0.000 0.799 283 L CB -0.543 41.469 42.059 -0.078 0.000 0.925 283 L HN 0.151 nan 8.230 nan 0.000 0.446 284 E N -0.810 119.253 120.200 -0.228 0.000 2.042 284 E HA -0.057 4.293 4.350 0.000 0.000 0.189 284 E C 2.073 178.578 176.600 -0.158 0.000 0.974 284 E CA 1.374 57.600 56.400 -0.290 0.000 0.806 284 E CB -0.202 29.157 29.700 -0.568 0.000 0.769 284 E HN 0.437 nan 8.360 nan 0.000 0.451 285 F N -0.078 119.863 119.950 -0.014 0.000 2.335 285 F HA 0.037 4.564 4.527 -0.000 0.000 0.296 285 F C 2.165 177.959 175.800 -0.010 0.000 1.091 285 F CA 0.513 58.509 58.000 -0.007 0.000 1.399 285 F CB 0.166 39.169 39.000 0.004 0.000 1.067 285 F HN 0.103 nan 8.300 nan 0.000 0.520 286 D N 0.313 120.802 120.400 0.148 0.000 2.232 286 D HA -0.108 4.532 4.640 0.000 0.000 0.220 286 D C 2.114 178.379 176.300 -0.058 0.000 0.982 286 D CA 2.133 56.189 54.000 0.093 0.000 0.892 286 D CB -0.153 40.704 40.800 0.095 0.000 1.040 286 D HN 0.222 nan 8.370 nan 0.000 0.463 287 T N -2.396 112.005 114.554 -0.254 0.000 3.037 287 T HA 0.064 4.415 4.350 0.000 0.000 0.252 287 T C 1.025 175.403 174.700 -0.537 0.000 1.073 287 T CA 0.584 62.190 62.100 -0.823 0.000 1.091 287 T CB -0.222 68.298 68.868 -0.580 0.000 0.935 287 T HN 0.349 nan 8.240 nan 0.000 0.488 288 N N 0.281 118.852 118.700 -0.216 0.000 2.725 288 N HA -0.232 4.508 4.740 0.000 0.000 0.249 288 N C 0.573 176.031 175.510 -0.085 0.000 1.103 288 N CA 0.377 53.368 53.050 -0.099 0.000 0.707 288 N CB -1.072 37.383 38.487 -0.052 0.000 1.043 288 N HN 0.407 nan 8.380 nan 0.000 0.553 289 S N -0.072 115.576 115.700 -0.087 0.000 2.382 289 S HA -0.060 4.411 4.470 0.000 0.000 0.228 289 S C 1.869 176.485 174.600 0.027 0.000 1.027 289 S CA 0.905 59.057 58.200 -0.080 0.000 0.991 289 S CB 0.091 63.331 63.200 0.068 0.000 0.823 289 S HN 0.359 nan 8.310 nan 0.000 0.469 290 L N 0.939 122.196 121.223 0.056 0.000 2.056 290 L HA -0.090 4.250 4.340 0.000 0.000 0.207 290 L C 2.749 179.775 176.870 0.261 0.000 1.078 290 L CA 1.264 56.209 54.840 0.176 0.000 0.749 290 L CB -0.647 41.445 42.059 0.054 0.000 0.901 290 L HN 0.310 nan 8.230 nan 0.000 0.433 291 A N -0.939 121.957 122.820 0.128 0.000 1.968 291 A HA -0.243 4.077 4.320 0.000 0.000 0.217 291 A C 2.183 179.802 177.584 0.058 0.000 1.169 291 A CA 1.053 53.143 52.037 0.088 0.000 0.638 291 A CB -0.744 18.291 19.000 0.058 0.000 0.812 291 A HN 0.487 nan 8.150 nan 0.000 0.446 292 Y N 1.240 121.486 120.300 -0.091 0.000 2.293 292 Y HA -0.130 4.420 4.550 0.000 0.000 0.291 292 Y C 2.388 178.288 175.900 -0.000 0.000 1.137 292 Y CA 2.063 60.078 58.100 -0.141 0.000 1.202 292 Y CB -0.449 37.685 38.460 -0.544 0.000 0.990 292 Y HN 0.290 nan 8.280 nan 0.000 0.537 293 T N 0.372 115.058 114.554 0.220 0.000 2.851 293 T HA -0.134 4.217 4.350 0.000 0.000 0.262 293 T C 1.852 176.499 174.700 -0.088 0.000 1.043 293 T CA 1.406 63.642 62.100 0.226 0.000 1.140 293 T CB -0.212 68.894 68.868 0.398 0.000 0.872 293 T HN 0.254 nan 8.240 nan 0.000 0.446 294 K N 1.475 121.753 120.400 -0.202 0.000 2.044 294 K HA -0.210 4.110 4.320 0.000 0.000 0.210 294 K C 2.331 178.789 176.600 -0.236 0.000 1.049 294 K CA 1.545 57.594 56.287 -0.396 0.000 0.927 294 K CB -0.242 32.096 32.500 -0.271 0.000 0.713 294 K HN 0.252 nan 8.250 nan 0.000 0.443 295 N N -0.075 118.527 118.700 -0.163 0.000 2.188 295 N HA -0.182 4.558 4.740 0.000 0.000 0.184 295 N C 1.891 177.300 175.510 -0.168 0.000 1.018 295 N CA 1.093 54.048 53.050 -0.159 0.000 0.858 295 N CB -0.148 38.244 38.487 -0.159 0.000 0.989 295 N HN 0.198 nan 8.380 nan 0.000 0.426 296 F N 1.719 121.469 119.950 -0.333 0.000 2.102 296 F HA -0.035 4.492 4.527 0.001 0.000 0.298 296 F C 2.322 177.961 175.800 -0.268 0.000 1.105 296 F CA 1.054 58.874 58.000 -0.300 0.000 1.239 296 F CB -0.190 38.641 39.000 -0.280 0.000 0.991 296 F HN -0.029 nan 8.300 nan 0.000 0.474 297 I N 0.494 120.997 120.570 -0.111 0.000 2.091 297 I HA -0.424 3.747 4.170 0.000 0.000 0.239 297 I C 1.975 177.974 176.117 -0.196 0.000 1.061 297 I CA 2.239 63.433 61.300 -0.178 0.000 1.317 297 I CB -0.878 36.985 38.000 -0.229 0.000 1.031 297 I HN 0.223 nan 8.210 nan 0.000 0.401 298 N N 0.195 118.783 118.700 -0.187 0.000 2.137 298 N HA -0.264 4.476 4.740 0.000 0.000 0.190 298 N C 1.821 177.230 175.510 -0.168 0.000 1.017 298 N CA 1.131 54.088 53.050 -0.155 0.000 0.859 298 N CB -0.159 38.248 38.487 -0.134 0.000 1.002 298 N HN 0.461 nan 8.380 nan 0.000 0.428 299 Q N 0.294 119.957 119.800 -0.228 0.000 2.224 299 Q HA -0.054 4.287 4.340 0.000 0.000 0.203 299 Q C 1.925 177.769 176.000 -0.260 0.000 0.970 299 Q CA 0.769 56.420 55.803 -0.254 0.000 0.865 299 Q CB 0.074 28.596 28.738 -0.359 0.000 0.922 299 Q HN 0.485 nan 8.270 nan 0.000 0.445 300 L N -0.766 120.282 121.223 -0.291 0.000 2.162 300 L HA -0.084 4.256 4.340 0.000 0.000 0.205 300 L C 2.200 178.985 176.870 -0.143 0.000 1.086 300 L CA 0.412 55.111 54.840 -0.236 0.000 0.778 300 L CB -0.206 41.711 42.059 -0.238 0.000 0.928 300 L HN 0.043 nan 8.230 nan 0.000 0.446 301 V N 0.263 120.101 119.914 -0.126 0.000 2.515 301 V HA -0.215 3.905 4.120 0.000 0.000 0.250 301 V C 2.134 178.204 176.094 -0.039 0.000 1.058 301 V CA 1.505 63.762 62.300 -0.072 0.000 1.064 301 V CB -0.677 31.104 31.823 -0.071 0.000 0.675 301 V HN 0.477 nan 8.190 nan 0.000 0.461 302 N N -0.048 118.616 118.700 -0.059 0.000 2.244 302 N HA -0.072 4.669 4.740 0.000 0.000 0.183 302 N C 1.741 177.251 175.510 -0.001 0.000 1.016 302 N CA 1.199 54.229 53.050 -0.033 0.000 0.866 302 N CB -0.364 38.092 38.487 -0.052 0.000 0.980 302 N HN 0.406 nan 8.380 nan 0.000 0.430 303 M N -0.040 119.556 119.600 -0.007 0.000 2.426 303 M HA -0.089 4.392 4.480 0.000 0.000 0.261 303 M C 1.249 177.641 176.300 0.154 0.000 1.068 303 M CA 1.150 56.489 55.300 0.064 0.000 1.066 303 M CB -0.072 32.546 32.600 0.030 0.000 1.399 303 M HN 0.125 nan 8.290 nan 0.000 0.449 304 I N -1.638 119.000 120.570 0.113 0.000 3.445 304 I HA -0.101 4.069 4.170 0.000 0.000 0.288 304 I C 2.048 178.227 176.117 0.104 0.000 1.198 304 I CA 0.069 61.472 61.300 0.172 0.000 1.417 304 I CB -0.066 38.055 38.000 0.201 0.000 1.205 304 I HN 0.001 nan 8.210 nan 0.000 0.448 305 K N 1.100 121.534 120.400 0.057 0.000 2.148 305 K HA -0.022 4.298 4.320 0.000 0.000 0.204 305 K C 0.679 177.293 176.600 0.022 0.000 1.050 305 K CA 1.044 57.349 56.287 0.030 0.000 0.942 305 K CB -0.362 32.144 32.500 0.009 0.000 0.724 305 K HN 0.259 nan 8.250 nan 0.000 0.446 306 N N 1.699 120.414 118.700 0.025 0.000 2.320 306 N HA -0.041 4.700 4.740 0.000 0.000 0.237 306 N C -0.362 175.154 175.510 0.011 0.000 1.129 306 N CA 0.109 53.166 53.050 0.012 0.000 0.854 306 N CB 0.251 38.740 38.487 0.004 0.000 1.083 306 N HN 0.080 nan 8.380 nan 0.000 0.504 307 D N 0.321 120.737 120.400 0.026 0.000 3.057 307 D HA 0.141 4.782 4.640 0.000 0.000 0.246 307 D C 0.811 177.091 176.300 -0.035 0.000 1.238 307 D CA -0.179 53.821 54.000 -0.000 0.000 0.949 307 D CB -0.232 40.608 40.800 0.067 0.000 1.086 307 D HN -0.038 nan 8.370 nan 0.000 0.487 308 N N 0.720 119.396 118.700 -0.039 0.000 2.205 308 N HA -0.142 4.598 4.740 0.000 0.000 0.186 308 N C 1.034 176.506 175.510 -0.064 0.000 1.015 308 N CA 0.790 53.814 53.050 -0.044 0.000 0.862 308 N CB 0.120 38.586 38.487 -0.036 0.000 0.986 308 N HN 0.549 nan 8.380 nan 0.000 0.429 309 E N 0.924 121.072 120.200 -0.087 0.000 2.478 309 E HA -0.039 4.311 4.350 0.000 0.000 0.198 309 E C -0.141 176.376 176.600 -0.137 0.000 1.046 309 E CA 0.037 56.371 56.400 -0.111 0.000 0.870 309 E CB -0.295 29.326 29.700 -0.131 0.000 0.818 309 E HN 0.214 nan 8.360 nan 0.000 0.527 310 N N 1.276 119.905 118.700 -0.118 0.000 2.727 310 N HA -0.214 4.526 4.740 0.000 0.000 0.249 310 N C 0.736 176.146 175.510 -0.166 0.000 1.048 310 N CA 0.935 53.922 53.050 -0.105 0.000 0.714 310 N CB -0.876 37.550 38.487 -0.101 0.000 0.959 310 N HN 0.367 nan 8.380 nan 0.000 0.544 311 K N -0.906 119.352 120.400 -0.236 0.000 2.296 311 K HA -0.059 4.261 4.320 0.000 0.000 0.200 311 K C 1.117 177.704 176.600 -0.021 0.000 1.048 311 K CA 0.972 57.081 56.287 -0.296 0.000 0.966 311 K CB 0.144 32.325 32.500 -0.531 0.000 0.754 311 K HN 0.501 nan 8.250 nan 0.000 0.466 312 Y N -0.041 120.388 120.300 0.215 0.000 2.594 312 Y HA 0.196 4.746 4.550 0.001 0.000 0.283 312 Y C 0.830 176.841 175.900 0.185 0.000 1.140 312 Y CA -0.988 57.260 58.100 0.246 0.000 1.261 312 Y CB 0.433 39.032 38.460 0.233 0.000 1.358 312 Y HN -0.189 nan 8.280 nan 0.000 0.513 313 L N 3.252 124.610 121.223 0.225 0.000 2.473 313 L HA 0.096 4.436 4.340 0.000 0.000 0.268 313 L C -1.877 175.061 176.870 0.115 0.000 1.215 313 L CA -1.921 52.891 54.840 -0.046 0.000 0.823 313 L CB 0.081 42.106 42.059 -0.056 0.000 1.099 313 L HN -0.086 nan 8.230 nan 0.000 0.483 314 P HA 0.000 nan 4.420 nan 0.000 0.216 314 P CA 0.000 63.198 63.100 0.163 0.000 0.800 314 P CB 0.000 31.695 31.700 -0.008 0.000 0.726