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 2vhi_1_F DATA FIRST_RESID 8 DATA SEQUENCE NLNDCLEKHL PPDELKEVKR ILYGVEEDQT LELPTSAKDI AEQNGFDIKG DATA SEQUENCE YRFTAREEQT RKRRIVRVGA IQNSIVIPTT APIEKQREAI WNKVKTMIKA DATA SEQUENCE AAEAGCNIVC TQEAWTMPFA FCTREKFPWC EFAEEAENGP TTKMLAELAK DATA SEQUENCE AYNMVIIHSI LERDMEHGET IWNTAVVISN SGRYLGKHRK NHIPRVGDFN DATA SEQUENCE ESTYYMEGNT GHPVFETEFG KLAVNICYGR HHPQNWMMFG LNGAEIVFNP DATA SEQUENCE SATIGRLSEP LWSIEARNAA IANSYFTVPI NRVGTEQFPN EYTSGDGNKA DATA SEQUENCE HKEFGPFYGS SYVAAPDGSR TPSLSRDKDG LLVVELDLNL CRQVKDFWGF DATA SEQUENCE RMTQRVPLYA ESFKKASEHG FKPQIIKET 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.572 175.510 0.104 0.000 1.280 8 N CA 0.000 53.110 53.050 0.100 0.000 0.885 8 N CB 0.000 38.547 38.487 0.100 0.000 1.341 9 L N 3.373 124.662 121.223 0.110 0.000 2.103 9 L HA -0.213 4.126 4.340 -0.001 0.000 0.215 9 L C 1.845 178.803 176.870 0.147 0.000 1.080 9 L CA 2.567 57.475 54.840 0.113 0.000 0.764 9 L CB -0.428 41.692 42.059 0.100 0.000 0.890 9 L HN 0.766 nan 8.230 nan 0.000 0.435 10 N N -0.748 118.059 118.700 0.178 0.000 2.069 10 N HA -0.239 4.500 4.740 -0.001 0.000 0.191 10 N C 1.535 177.105 175.510 0.101 0.000 1.031 10 N CA 2.017 55.164 53.050 0.162 0.000 0.852 10 N CB -0.245 38.273 38.487 0.052 0.000 1.018 10 N HN 0.429 nan 8.380 nan 0.000 0.423 11 D N -0.385 120.065 120.400 0.083 0.000 2.178 11 D HA -0.141 4.499 4.640 -0.001 0.000 0.201 11 D C 1.964 178.300 176.300 0.060 0.000 0.980 11 D CA 0.819 54.854 54.000 0.058 0.000 0.842 11 D CB -0.857 39.974 40.800 0.053 0.000 0.948 11 D HN 0.457 nan 8.370 nan 0.000 0.472 12 C N 0.341 119.698 119.300 0.095 0.000 2.440 12 C HA -0.002 4.458 4.460 -0.001 0.000 0.278 12 C C 2.690 177.794 174.990 0.189 0.000 1.295 12 C CA 0.240 59.346 59.018 0.148 0.000 1.738 12 C CB -1.219 26.610 27.740 0.148 0.000 1.987 12 C HN 0.250 nan 8.230 nan 0.000 0.492 13 L N 1.150 122.457 121.223 0.141 0.000 2.156 13 L HA -0.050 4.289 4.340 -0.001 0.000 0.208 13 L C 2.765 179.697 176.870 0.102 0.000 1.095 13 L CA 1.914 56.833 54.840 0.132 0.000 0.770 13 L CB -0.646 41.491 42.059 0.130 0.000 0.914 13 L HN 0.578 nan 8.230 nan 0.000 0.439 14 E N 0.468 120.709 120.200 0.069 0.000 2.442 14 E HA -0.198 4.151 4.350 -0.001 0.000 0.195 14 E C 1.827 178.417 176.600 -0.017 0.000 1.030 14 E CA 0.364 56.783 56.400 0.032 0.000 0.869 14 E CB -0.002 29.712 29.700 0.024 0.000 0.857 14 E HN 0.355 nan 8.360 nan 0.000 0.505 15 K N -0.035 120.326 120.400 -0.064 0.000 2.374 15 K HA 0.044 4.364 4.320 -0.001 0.000 0.196 15 K C 0.233 176.563 176.600 -0.449 0.000 1.023 15 K CA 0.276 56.416 56.287 -0.245 0.000 1.103 15 K CB 0.218 32.536 32.500 -0.302 0.000 0.848 15 K HN 0.208 nan 8.250 nan 0.000 0.528 16 H N -1.387 117.695 119.070 0.020 0.000 3.650 16 H HA 0.289 4.845 4.556 -0.001 0.000 0.260 16 H C -1.191 174.146 175.328 0.015 0.000 1.194 16 H CA -0.384 55.674 56.048 0.016 0.000 1.135 16 H CB 1.035 30.807 29.762 0.016 0.000 1.612 16 H HN -0.055 nan 8.280 nan 0.000 0.703 17 L N 2.059 123.345 121.223 0.105 0.000 2.381 17 L HA 0.436 4.776 4.340 -0.001 0.000 0.274 17 L C -2.367 174.529 176.870 0.044 0.000 0.988 17 L CA -2.108 52.775 54.840 0.072 0.000 0.824 17 L CB 1.919 44.019 42.059 0.069 0.000 1.263 17 L HN -0.112 nan 8.230 nan 0.000 0.410 18 P HA -0.017 nan 4.420 nan 0.000 0.263 18 P C -2.086 175.228 177.300 0.023 0.000 1.175 18 P CA -0.683 62.432 63.100 0.025 0.000 0.761 18 P CB 0.133 31.846 31.700 0.022 0.000 0.794 19 P HA -0.210 nan 4.420 nan 0.000 0.217 19 P C 0.889 178.200 177.300 0.019 0.000 1.148 19 P CA 1.552 64.662 63.100 0.017 0.000 0.828 19 P CB -0.082 31.625 31.700 0.011 0.000 0.783 20 D N -0.644 119.767 120.400 0.017 0.000 2.277 20 D HA -0.135 4.504 4.640 -0.001 0.000 0.208 20 D C 1.513 177.826 176.300 0.020 0.000 0.962 20 D CA 0.976 54.986 54.000 0.017 0.000 0.865 20 D CB -0.783 40.025 40.800 0.013 0.000 0.939 20 D HN 0.216 nan 8.370 nan 0.000 0.510 21 E N -0.130 120.084 120.200 0.022 0.000 2.086 21 E HA -0.023 4.327 4.350 -0.001 0.000 0.190 21 E C 2.050 178.668 176.600 0.031 0.000 0.975 21 E CA 0.279 56.694 56.400 0.024 0.000 0.813 21 E CB -0.177 29.537 29.700 0.024 0.000 0.768 21 E HN 0.220 nan 8.360 nan 0.000 0.457 22 L N 2.140 123.385 121.223 0.037 0.000 2.081 22 L HA -0.214 4.126 4.340 -0.001 0.000 0.212 22 L C 2.219 179.120 176.870 0.052 0.000 1.080 22 L CA 1.864 56.733 54.840 0.048 0.000 0.754 22 L CB -0.195 41.891 42.059 0.046 0.000 0.893 22 L HN -0.096 nan 8.230 nan 0.000 0.433 23 K N -0.918 119.506 120.400 0.040 0.000 2.147 23 K HA -0.243 4.077 4.320 -0.001 0.000 0.205 23 K C 2.082 178.707 176.600 0.043 0.000 1.049 23 K CA 1.623 57.934 56.287 0.039 0.000 0.936 23 K CB 0.010 32.526 32.500 0.027 0.000 0.722 23 K HN 0.389 nan 8.250 nan 0.000 0.446 24 E N -0.473 119.748 120.200 0.036 0.000 2.140 24 E HA -0.048 4.302 4.350 -0.001 0.000 0.191 24 E C 1.617 178.235 176.600 0.029 0.000 0.973 24 E CA 0.620 57.038 56.400 0.030 0.000 0.829 24 E CB 0.215 29.928 29.700 0.021 0.000 0.781 24 E HN 0.032 nan 8.360 nan 0.000 0.466 25 V N 1.187 121.121 119.914 0.032 0.000 2.358 25 V HA -0.214 3.905 4.120 -0.001 0.000 0.246 25 V C 2.225 178.340 176.094 0.036 0.000 1.047 25 V CA 1.825 64.138 62.300 0.022 0.000 1.035 25 V CB -0.402 31.437 31.823 0.027 0.000 0.658 25 V HN 0.220 nan 8.190 nan 0.000 0.452 26 K N -0.336 120.125 120.400 0.101 0.000 2.097 26 K HA -0.167 4.153 4.320 -0.001 0.000 0.206 26 K C 2.444 179.138 176.600 0.155 0.000 1.049 26 K CA 1.223 57.638 56.287 0.213 0.000 0.933 26 K CB -0.198 32.420 32.500 0.196 0.000 0.717 26 K HN 0.294 nan 8.250 nan 0.000 0.442 27 R N 0.600 121.151 120.500 0.085 0.000 2.096 27 R HA -0.074 4.265 4.340 -0.001 0.000 0.235 27 R C 2.143 178.467 176.300 0.040 0.000 1.127 27 R CA 1.217 57.356 56.100 0.065 0.000 0.968 27 R CB -0.085 30.243 30.300 0.047 0.000 0.861 27 R HN 0.168 nan 8.270 nan 0.000 0.440 28 I N -0.013 120.561 120.570 0.006 0.000 2.400 28 I HA -0.200 3.970 4.170 -0.001 0.000 0.248 28 I C 2.055 178.122 176.117 -0.084 0.000 1.109 28 I CA 0.715 61.998 61.300 -0.028 0.000 1.425 28 I CB 0.015 37.995 38.000 -0.034 0.000 1.094 28 I HN 0.128 nan 8.210 nan 0.000 0.425 29 L N -0.839 120.291 121.223 -0.154 0.000 2.084 29 L HA -0.033 4.306 4.340 -0.001 0.000 0.202 29 L C 0.999 177.609 176.870 -0.434 0.000 1.074 29 L CA 0.980 55.608 54.840 -0.353 0.000 0.757 29 L CB -0.413 41.320 42.059 -0.543 0.000 0.918 29 L HN 0.110 nan 8.230 nan 0.000 0.444 30 Y N -1.217 119.058 120.300 -0.041 0.000 2.486 30 Y HA 0.310 4.859 4.550 -0.001 0.000 0.356 30 Y C 1.540 177.438 175.900 -0.003 0.000 1.330 30 Y CA -0.265 57.812 58.100 -0.038 0.000 1.557 30 Y CB 0.065 38.501 38.460 -0.040 0.000 1.647 30 Y HN -0.175 nan 8.280 nan 0.000 0.585 31 G N -0.709 108.220 108.800 0.216 0.000 2.662 31 G HA2 0.253 4.212 3.960 -0.001 0.000 0.212 31 G HA3 0.253 4.212 3.960 -0.001 0.000 0.212 31 G C 0.008 174.988 174.900 0.133 0.000 1.141 31 G CA 0.724 45.917 45.100 0.155 0.000 0.797 31 G HN 0.384 nan 8.290 nan 0.000 0.531 32 V N -2.695 117.296 119.914 0.127 0.000 3.182 32 V HA 0.625 4.745 4.120 -0.001 0.000 0.311 32 V C 1.098 177.237 176.094 0.076 0.000 1.221 32 V CA -0.178 62.172 62.300 0.083 0.000 1.060 32 V CB 1.810 33.663 31.823 0.050 0.000 1.164 32 V HN 0.100 nan 8.190 nan 0.000 0.466 33 E N 0.502 120.731 120.200 0.049 0.000 2.140 33 E HA 0.062 4.411 4.350 -0.001 0.000 0.191 33 E C 0.388 177.008 176.600 0.034 0.000 0.973 33 E CA 1.026 57.453 56.400 0.044 0.000 0.829 33 E CB 0.120 29.839 29.700 0.031 0.000 0.781 33 E HN 0.949 nan 8.360 nan 0.000 0.466 34 E N 1.625 121.834 120.200 0.015 0.000 2.366 34 E HA 0.172 4.522 4.350 -0.001 0.000 0.278 34 E C -1.287 175.299 176.600 -0.022 0.000 0.923 34 E CA -0.750 55.649 56.400 -0.002 0.000 0.761 34 E CB 1.081 30.782 29.700 0.002 0.000 1.231 34 E HN -0.160 nan 8.360 nan 0.000 0.443 35 D N 2.399 122.774 120.400 -0.042 0.000 2.525 35 D HA -0.032 4.607 4.640 -0.001 0.000 0.235 35 D C -0.219 176.078 176.300 -0.006 0.000 1.137 35 D CA 0.495 54.471 54.000 -0.040 0.000 0.868 35 D CB 0.319 41.140 40.800 0.036 0.000 1.180 35 D HN 0.371 nan 8.370 nan 0.000 0.465 36 Q N 1.199 120.981 119.800 -0.029 0.000 2.678 36 Q HA 0.153 4.493 4.340 -0.001 0.000 0.222 36 Q C -0.233 175.778 176.000 0.018 0.000 1.281 36 Q CA -0.230 55.553 55.803 -0.033 0.000 0.994 36 Q CB 0.225 28.906 28.738 -0.095 0.000 1.452 36 Q HN 0.371 nan 8.270 nan 0.000 0.570 37 T N 0.832 115.387 114.554 0.002 0.000 2.903 37 T HA 0.183 4.533 4.350 -0.001 0.000 0.314 37 T C -0.021 174.605 174.700 -0.123 0.000 1.078 37 T CA -0.358 61.684 62.100 -0.097 0.000 1.114 37 T CB 0.786 69.585 68.868 -0.116 0.000 0.987 37 T HN 0.408 nan 8.240 nan 0.000 0.548 38 L N 1.398 122.499 121.223 -0.203 0.000 2.341 38 L HA 0.446 4.786 4.340 -0.001 0.000 0.278 38 L C -0.134 176.650 176.870 -0.143 0.000 1.005 38 L CA -0.911 53.847 54.840 -0.136 0.000 0.818 38 L CB 1.984 43.975 42.059 -0.113 0.000 1.259 38 L HN 0.678 nan 8.230 nan 0.000 0.418 39 E N 3.409 123.551 120.200 -0.097 0.000 2.257 39 E HA 0.335 4.684 4.350 -0.001 0.000 0.278 39 E C -1.064 175.489 176.600 -0.078 0.000 1.049 39 E CA -0.024 56.324 56.400 -0.086 0.000 0.876 39 E CB 0.843 30.505 29.700 -0.062 0.000 1.035 39 E HN 0.358 nan 8.360 nan 0.000 0.419 40 L N 6.224 127.397 121.223 -0.084 0.000 2.322 40 L HA 0.456 4.795 4.340 -0.001 0.000 0.279 40 L C -1.946 174.888 176.870 -0.061 0.000 1.036 40 L CA -2.330 52.466 54.840 -0.073 0.000 0.807 40 L CB 0.976 42.986 42.059 -0.082 0.000 1.226 40 L HN 0.452 nan 8.230 nan 0.000 0.433 41 P HA -0.103 nan 4.420 nan 0.000 0.263 41 P C 0.763 178.035 177.300 -0.048 0.000 1.168 41 P CA 0.382 63.455 63.100 -0.046 0.000 0.759 41 P CB 0.575 32.249 31.700 -0.044 0.000 0.782 42 T N 1.464 115.992 114.554 -0.042 0.000 2.720 42 T HA -0.155 4.195 4.350 -0.001 0.000 0.268 42 T C 1.787 176.460 174.700 -0.045 0.000 1.037 42 T CA 2.153 64.227 62.100 -0.043 0.000 1.144 42 T CB -0.479 68.369 68.868 -0.035 0.000 0.864 42 T HN 0.562 nan 8.240 nan 0.000 0.444 43 S N 0.994 116.670 115.700 -0.039 0.000 2.402 43 S HA 0.106 4.576 4.470 -0.001 0.000 0.229 43 S C 2.373 176.946 174.600 -0.045 0.000 1.021 43 S CA 0.987 59.165 58.200 -0.036 0.000 0.974 43 S CB -0.635 62.549 63.200 -0.027 0.000 0.800 43 S HN 0.601 nan 8.310 nan 0.000 0.484 44 A N 2.527 125.317 122.820 -0.051 0.000 1.855 44 A HA 0.027 4.347 4.320 -0.001 0.000 0.215 44 A C 2.236 179.770 177.584 -0.084 0.000 1.191 44 A CA 1.380 53.383 52.037 -0.056 0.000 0.613 44 A CB -0.652 18.317 19.000 -0.052 0.000 0.829 44 A HN 0.494 nan 8.150 nan 0.000 0.442 45 K N -0.425 119.921 120.400 -0.090 0.000 2.160 45 K HA -0.191 4.128 4.320 -0.001 0.000 0.206 45 K C 1.444 177.961 176.600 -0.139 0.000 1.047 45 K CA 1.516 57.732 56.287 -0.120 0.000 0.930 45 K CB -0.211 32.232 32.500 -0.095 0.000 0.720 45 K HN 0.423 nan 8.250 nan 0.000 0.450 46 D N 0.718 121.056 120.400 -0.103 0.000 2.097 46 D HA -0.101 4.538 4.640 -0.001 0.000 0.197 46 D C 1.837 178.069 176.300 -0.113 0.000 0.984 46 D CA 1.007 54.951 54.000 -0.092 0.000 0.826 46 D CB -0.146 40.619 40.800 -0.058 0.000 0.973 46 D HN 0.142 nan 8.370 nan 0.000 0.460 47 I N 1.135 121.644 120.570 -0.101 0.000 2.208 47 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 47 I C 2.471 178.440 176.117 -0.247 0.000 1.097 47 I CA 1.205 62.456 61.300 -0.081 0.000 1.363 47 I CB -0.270 37.732 38.000 0.004 0.000 1.051 47 I HN -0.081 nan 8.210 nan 0.000 0.413 48 A N 0.621 123.144 122.820 -0.495 0.000 1.877 48 A HA -0.270 4.050 4.320 -0.001 0.000 0.216 48 A C 2.267 179.442 177.584 -0.682 0.000 1.186 48 A CA 2.038 53.372 52.037 -1.171 0.000 0.620 48 A CB -0.681 17.743 19.000 -0.960 0.000 0.822 48 A HN 0.498 nan 8.150 nan 0.000 0.443 49 E N 0.037 120.027 120.200 -0.350 0.000 2.033 49 E HA -0.292 4.057 4.350 -0.001 0.000 0.199 49 E C 2.101 178.615 176.600 -0.143 0.000 1.011 49 E CA 2.133 58.414 56.400 -0.199 0.000 0.815 49 E CB -0.359 29.262 29.700 -0.131 0.000 0.755 49 E HN 0.717 nan 8.360 nan 0.000 0.451 50 Q N -0.107 119.624 119.800 -0.116 0.000 2.079 50 Q HA -0.047 4.292 4.340 -0.001 0.000 0.200 50 Q C 1.841 177.831 176.000 -0.016 0.000 0.974 50 Q CA 1.447 57.219 55.803 -0.051 0.000 0.840 50 Q CB -0.100 28.620 28.738 -0.030 0.000 0.898 50 Q HN 0.388 nan 8.270 nan 0.000 0.430 51 N N -0.510 118.182 118.700 -0.012 0.000 2.461 51 N HA -0.002 4.738 4.740 -0.001 0.000 0.188 51 N C 0.231 175.831 175.510 0.150 0.000 1.134 51 N CA 0.525 53.645 53.050 0.118 0.000 0.878 51 N CB 0.471 39.138 38.487 0.300 0.000 0.972 51 N HN 0.353 nan 8.380 nan 0.000 0.456 52 G N 1.743 110.553 108.800 0.016 0.000 2.225 52 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.264 52 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.264 52 G C -0.243 174.736 174.900 0.132 0.000 1.060 52 G CA 0.342 45.468 45.100 0.043 0.000 0.833 52 G HN 0.464 nan 8.290 nan 0.000 0.498 53 F N -1.145 118.818 119.950 0.022 0.000 2.563 53 F HA 0.765 5.291 4.527 -0.001 0.000 0.316 53 F C -0.235 175.578 175.800 0.022 0.000 1.076 53 F CA -2.182 55.833 58.000 0.026 0.000 0.921 53 F CB 1.275 40.292 39.000 0.029 0.000 1.209 53 F HN -0.064 nan 8.300 nan 0.000 0.462 54 D N 2.732 123.256 120.400 0.208 0.000 2.414 54 D HA 0.260 4.899 4.640 -0.001 0.000 0.242 54 D C -0.657 175.737 176.300 0.156 0.000 1.129 54 D CA 0.663 54.733 54.000 0.116 0.000 0.885 54 D CB 1.689 42.572 40.800 0.138 0.000 1.198 54 D HN 0.739 nan 8.370 nan 0.000 0.437 55 I N 1.627 122.218 120.570 0.036 0.000 2.468 55 I HA 0.227 4.396 4.170 -0.001 0.000 0.285 55 I C -0.970 175.148 176.117 0.001 0.000 1.039 55 I CA -0.577 60.752 61.300 0.048 0.000 1.074 55 I CB 0.780 38.773 38.000 -0.010 0.000 1.228 55 I HN 0.037 nan 8.210 nan 0.000 0.436 56 K N 4.784 125.198 120.400 0.024 0.000 2.378 56 K HA 0.726 5.045 4.320 -0.001 0.000 0.252 56 K C -0.589 175.902 176.600 -0.181 0.000 0.931 56 K CA -0.732 55.505 56.287 -0.083 0.000 0.794 56 K CB 2.243 34.777 32.500 0.057 0.000 1.181 56 K HN 0.661 nan 8.250 nan 0.000 0.425 57 G N 2.222 110.742 108.800 -0.466 0.000 2.470 57 G HA2 0.601 4.560 3.960 -0.001 0.000 0.320 57 G HA3 0.601 4.560 3.960 -0.001 0.000 0.320 57 G C -1.542 172.921 174.900 -0.729 0.000 1.245 57 G CA -0.252 44.610 45.100 -0.395 0.000 0.935 57 G HN 0.422 nan 8.290 nan 0.000 0.476 58 Y N 0.076 120.354 120.300 -0.036 0.000 2.638 58 Y HA 0.724 5.274 4.550 -0.001 0.000 0.339 58 Y C 0.230 176.058 175.900 -0.119 0.000 1.084 58 Y CA -1.182 56.855 58.100 -0.105 0.000 1.068 58 Y CB 2.525 40.897 38.460 -0.147 0.000 1.294 58 Y HN 0.539 nan 8.280 nan 0.000 0.480 59 R N 1.153 121.623 120.500 -0.050 0.000 2.532 59 R HA 0.605 4.944 4.340 -0.001 0.000 0.297 59 R C -2.217 173.949 176.300 -0.223 0.000 0.984 59 R CA -0.502 55.558 56.100 -0.067 0.000 0.884 59 R CB 1.054 31.335 30.300 -0.031 0.000 1.182 59 R HN 0.625 nan 8.270 nan 0.000 0.442 60 F N 0.971 121.000 119.950 0.131 0.000 2.492 60 F HA 0.470 4.996 4.527 -0.001 0.000 0.327 60 F C 0.737 176.615 175.800 0.130 0.000 1.079 60 F CA -0.447 57.654 58.000 0.169 0.000 0.967 60 F CB 2.430 41.622 39.000 0.321 0.000 1.169 60 F HN 0.307 nan 8.300 nan 0.000 0.472 61 T N 1.219 115.963 114.554 0.316 0.000 2.916 61 T HA 0.863 5.213 4.350 -0.001 0.000 0.292 61 T C -1.015 173.793 174.700 0.181 0.000 1.055 61 T CA -0.458 61.753 62.100 0.185 0.000 1.009 61 T CB 1.344 70.276 68.868 0.107 0.000 1.118 61 T HN 0.813 nan 8.240 nan 0.000 0.497 62 A N 2.623 125.518 122.820 0.125 0.000 2.387 62 A HA 0.837 5.156 4.320 -0.001 0.000 0.298 62 A C -0.185 177.428 177.584 0.048 0.000 1.165 62 A CA -0.945 51.148 52.037 0.094 0.000 0.814 62 A CB 1.242 20.304 19.000 0.104 0.000 1.357 62 A HN 0.944 nan 8.150 nan 0.000 0.443 63 R N 0.527 121.040 120.500 0.021 0.000 2.539 63 R HA 0.217 4.557 4.340 -0.001 0.000 0.275 63 R C -0.297 176.009 176.300 0.010 0.000 1.077 63 R CA -0.077 56.023 56.100 0.000 0.000 1.097 63 R CB 0.508 30.791 30.300 -0.028 0.000 1.018 63 R HN 0.769 nan 8.270 nan 0.000 0.483 64 E N 2.548 122.751 120.200 0.006 0.000 2.366 64 E HA -0.027 4.323 4.350 -0.001 0.000 0.266 64 E C -1.012 175.592 176.600 0.006 0.000 1.015 64 E CA 0.370 56.775 56.400 0.009 0.000 0.906 64 E CB 0.629 30.331 29.700 0.004 0.000 0.979 64 E HN 0.463 nan 8.360 nan 0.000 0.443 65 E N 3.596 123.803 120.200 0.012 0.000 2.202 65 E HA 0.107 4.457 4.350 -0.001 0.000 0.272 65 E C 0.408 177.014 176.600 0.009 0.000 0.951 65 E CA -0.652 55.754 56.400 0.011 0.000 0.813 65 E CB 1.504 31.214 29.700 0.017 0.000 1.151 65 E HN 0.641 nan 8.360 nan 0.000 0.398 66 Q N 0.238 120.042 119.800 0.007 0.000 2.049 66 Q HA -0.089 4.250 4.340 -0.001 0.000 0.198 66 Q C 1.728 177.733 176.000 0.008 0.000 0.971 66 Q CA 1.781 57.588 55.803 0.006 0.000 0.833 66 Q CB 0.085 28.825 28.738 0.004 0.000 0.896 66 Q HN 0.619 nan 8.270 nan 0.000 0.434 67 T N -2.580 111.980 114.554 0.010 0.000 3.105 67 T HA 0.294 4.644 4.350 -0.001 0.000 0.253 67 T C 0.374 175.082 174.700 0.013 0.000 1.047 67 T CA -0.264 61.842 62.100 0.011 0.000 0.944 67 T CB 0.344 69.218 68.868 0.010 0.000 1.016 67 T HN -0.065 nan 8.240 nan 0.000 0.544 68 R N 1.513 122.022 120.500 0.016 0.000 2.522 68 R HA 0.361 4.700 4.340 -0.001 0.000 0.283 68 R C -0.876 175.436 176.300 0.021 0.000 1.074 68 R CA -0.773 55.339 56.100 0.020 0.000 0.925 68 R CB 1.483 31.797 30.300 0.024 0.000 1.205 68 R HN 0.263 nan 8.270 nan 0.000 0.436 69 K N 3.764 124.177 120.400 0.021 0.000 2.295 69 K HA 0.230 4.549 4.320 -0.001 0.000 0.270 69 K C -0.484 176.133 176.600 0.029 0.000 1.011 69 K CA -0.527 55.774 56.287 0.022 0.000 0.953 69 K CB 0.890 33.402 32.500 0.020 0.000 0.956 69 K HN 0.483 nan 8.250 nan 0.000 0.477 70 R N 2.083 122.601 120.500 0.030 0.000 2.502 70 R HA -0.019 4.321 4.340 -0.001 0.000 0.292 70 R C 0.012 176.336 176.300 0.041 0.000 0.998 70 R CA 0.254 56.376 56.100 0.037 0.000 1.056 70 R CB -0.058 30.263 30.300 0.035 0.000 0.939 70 R HN 0.450 nan 8.270 nan 0.000 0.411 71 R N 3.630 124.158 120.500 0.047 0.000 3.070 71 R HA 0.253 4.592 4.340 -0.001 0.000 0.252 71 R C -0.160 176.167 176.300 0.046 0.000 1.370 71 R CA -0.251 55.879 56.100 0.050 0.000 1.482 71 R CB 0.212 30.543 30.300 0.052 0.000 1.220 71 R HN 0.491 nan 8.270 nan 0.000 0.622 72 I N 2.021 122.618 120.570 0.045 0.000 2.416 72 I HA 0.164 4.333 4.170 -0.001 0.000 0.288 72 I C 0.035 176.171 176.117 0.032 0.000 1.051 72 I CA -0.287 61.031 61.300 0.031 0.000 1.375 72 I CB 1.219 39.237 38.000 0.030 0.000 1.407 72 I HN 0.061 nan 8.210 nan 0.000 0.516 73 V N 6.928 126.839 119.914 -0.006 0.000 2.925 73 V HA 0.480 4.599 4.120 -0.001 0.000 0.311 73 V C -0.417 175.632 176.094 -0.075 0.000 1.104 73 V CA -0.774 61.511 62.300 -0.025 0.000 0.954 73 V CB 2.728 34.561 31.823 0.016 0.000 1.022 73 V HN 0.639 nan 8.190 nan 0.000 0.427 74 R N 1.663 122.095 120.500 -0.113 0.000 2.437 74 R HA 0.777 5.117 4.340 -0.001 0.000 0.310 74 R C -1.089 175.156 176.300 -0.092 0.000 0.955 74 R CA -0.439 55.607 56.100 -0.090 0.000 0.851 74 R CB 1.956 32.199 30.300 -0.094 0.000 1.161 74 R HN 0.664 nan 8.270 nan 0.000 0.446 75 V N 0.093 119.993 119.914 -0.023 0.000 2.581 75 V HA 0.878 4.997 4.120 -0.001 0.000 0.303 75 V C 0.022 176.152 176.094 0.061 0.000 1.041 75 V CA -0.804 61.521 62.300 0.042 0.000 0.907 75 V CB 1.905 33.800 31.823 0.121 0.000 0.994 75 V HN 0.794 nan 8.190 nan 0.000 0.442 76 G N 2.328 111.159 108.800 0.051 0.000 2.605 76 G HA2 0.714 4.674 3.960 -0.001 0.000 0.304 76 G HA3 0.714 4.674 3.960 -0.001 0.000 0.304 76 G C -0.323 174.609 174.900 0.053 0.000 1.333 76 G CA -0.183 44.940 45.100 0.037 0.000 0.973 76 G HN 1.457 nan 8.290 nan 0.000 0.507 77 A N 2.894 125.777 122.820 0.104 0.000 2.274 77 A HA 0.763 5.082 4.320 -0.001 0.000 0.309 77 A C -0.307 177.308 177.584 0.052 0.000 1.226 77 A CA -0.485 51.614 52.037 0.103 0.000 0.853 77 A CB 0.574 19.678 19.000 0.172 0.000 1.146 77 A HN 0.663 nan 8.150 nan 0.000 0.518 78 I N 2.762 123.327 120.570 -0.008 0.000 2.382 78 I HA 0.227 4.397 4.170 -0.001 0.000 0.285 78 I C 0.064 176.169 176.117 -0.020 0.000 1.007 78 I CA -0.205 61.067 61.300 -0.046 0.000 1.142 78 I CB 1.607 39.527 38.000 -0.134 0.000 1.289 78 I HN 0.856 nan 8.210 nan 0.000 0.453 79 Q N 7.783 127.588 119.800 0.009 0.000 2.282 79 Q HA 0.580 4.920 4.340 -0.001 0.000 0.260 79 Q C -1.395 174.602 176.000 -0.004 0.000 0.964 79 Q CA -0.798 55.015 55.803 0.017 0.000 0.880 79 Q CB 2.114 30.879 28.738 0.045 0.000 1.286 79 Q HN 0.702 nan 8.270 nan 0.000 0.445 80 N N 0.529 119.227 118.700 -0.003 0.000 2.853 80 N HA 0.377 5.117 4.740 -0.001 0.000 0.258 80 N C -1.352 174.150 175.510 -0.012 0.000 1.444 80 N CA -0.670 52.379 53.050 -0.002 0.000 0.837 80 N CB 1.821 40.310 38.487 0.003 0.000 1.489 80 N HN 0.727 nan 8.380 nan 0.000 0.529 81 S N -0.296 115.403 115.700 -0.002 0.000 2.621 81 S HA 0.448 4.917 4.470 -0.001 0.000 0.302 81 S C 0.420 175.013 174.600 -0.013 0.000 1.093 81 S CA -1.004 57.185 58.200 -0.019 0.000 1.017 81 S CB 1.121 64.325 63.200 0.007 0.000 1.077 81 S HN 0.662 nan 8.310 nan 0.000 0.517 82 I N 1.473 122.020 120.570 -0.038 0.000 3.094 82 I HA 0.086 4.255 4.170 -0.001 0.000 0.291 82 I C 0.468 176.576 176.117 -0.015 0.000 1.250 82 I CA 0.220 61.498 61.300 -0.037 0.000 1.401 82 I CB 1.034 38.994 38.000 -0.067 0.000 1.343 82 I HN 0.633 nan 8.210 nan 0.000 0.599 83 V N 6.960 126.868 119.914 -0.011 0.000 3.368 83 V HA 0.304 4.423 4.120 -0.001 0.000 0.255 83 V C 0.213 176.309 176.094 0.004 0.000 1.466 83 V CA 0.480 62.784 62.300 0.007 0.000 1.095 83 V CB 0.549 32.383 31.823 0.020 0.000 0.899 83 V HN 0.687 nan 8.190 nan 0.000 0.440 84 I N -0.574 119.993 120.570 -0.005 0.000 2.828 84 I HA 0.721 4.890 4.170 -0.001 0.000 0.302 84 I C -2.703 173.409 176.117 -0.009 0.000 1.101 84 I CA -2.574 58.724 61.300 -0.003 0.000 1.031 84 I CB 2.005 40.004 38.000 -0.002 0.000 1.231 84 I HN -0.075 nan 8.210 nan 0.000 0.427 85 P HA -0.013 nan 4.420 nan 0.000 0.264 85 P C 0.940 178.243 177.300 0.005 0.000 1.183 85 P CA 0.161 63.252 63.100 -0.014 0.000 0.763 85 P CB 0.548 32.247 31.700 -0.001 0.000 0.807 86 T N -1.245 113.298 114.554 -0.018 0.000 2.869 86 T HA -0.145 4.205 4.350 -0.001 0.000 0.270 86 T C 0.972 175.783 174.700 0.184 0.000 1.082 86 T CA 1.528 63.681 62.100 0.087 0.000 1.123 86 T CB -1.300 67.529 68.868 -0.066 0.000 0.856 86 T HN 0.567 nan 8.240 nan 0.000 0.499 87 T N -0.176 114.434 114.554 0.094 0.000 3.477 87 T HA 0.740 5.089 4.350 -0.001 0.000 0.347 87 T C -0.287 174.421 174.700 0.014 0.000 1.567 87 T CA -0.359 61.776 62.100 0.058 0.000 1.169 87 T CB -0.156 68.744 68.868 0.054 0.000 1.196 87 T HN 0.668 nan 8.240 nan 0.000 0.768 88 A N 3.195 126.013 122.820 -0.003 0.000 2.594 88 A HA 0.751 5.071 4.320 -0.001 0.000 0.296 88 A C -3.015 174.529 177.584 -0.067 0.000 1.061 88 A CA -1.762 50.257 52.037 -0.029 0.000 0.689 88 A CB 0.806 19.799 19.000 -0.012 0.000 1.280 88 A HN 0.389 nan 8.150 nan 0.000 0.406 89 P HA -0.014 nan 4.420 nan 0.000 0.257 89 P C 1.211 178.404 177.300 -0.178 0.000 1.162 89 P CA 0.513 63.527 63.100 -0.143 0.000 0.762 89 P CB -0.082 31.543 31.700 -0.125 0.000 0.753 90 I N 1.362 121.755 120.570 -0.294 0.000 2.315 90 I HA -0.271 3.898 4.170 -0.001 0.000 0.251 90 I C 1.589 177.458 176.117 -0.413 0.000 1.125 90 I CA 1.523 62.529 61.300 -0.490 0.000 1.392 90 I CB -0.811 36.529 38.000 -1.100 0.000 1.065 90 I HN 0.244 nan 8.210 nan 0.000 0.424 91 E N 1.300 121.299 120.200 -0.335 0.000 2.107 91 E HA -0.184 4.166 4.350 -0.001 0.000 0.191 91 E C 2.053 178.496 176.600 -0.261 0.000 0.982 91 E CA 1.007 57.224 56.400 -0.305 0.000 0.809 91 E CB -0.083 29.468 29.700 -0.247 0.000 0.756 91 E HN 0.483 nan 8.360 nan 0.000 0.459 92 K N 1.068 121.359 120.400 -0.181 0.000 2.097 92 K HA -0.119 4.201 4.320 -0.001 0.000 0.205 92 K C 2.163 178.696 176.600 -0.113 0.000 1.050 92 K CA 1.053 57.261 56.287 -0.131 0.000 0.938 92 K CB 0.079 32.527 32.500 -0.087 0.000 0.718 92 K HN 0.084 nan 8.250 nan 0.000 0.442 93 Q N -0.280 119.476 119.800 -0.073 0.000 2.020 93 Q HA -0.210 4.130 4.340 -0.001 0.000 0.202 93 Q C 2.255 178.213 176.000 -0.071 0.000 0.982 93 Q CA 1.727 57.529 55.803 -0.001 0.000 0.838 93 Q CB -0.228 28.615 28.738 0.175 0.000 0.899 93 Q HN 0.265 nan 8.270 nan 0.000 0.423 94 R N 1.094 121.519 120.500 -0.125 0.000 2.081 94 R HA -0.162 4.178 4.340 -0.001 0.000 0.235 94 R C 1.884 177.787 176.300 -0.661 0.000 1.131 94 R CA 1.452 57.321 56.100 -0.385 0.000 0.960 94 R CB -0.016 30.003 30.300 -0.469 0.000 0.856 94 R HN 0.258 nan 8.270 nan 0.000 0.436 95 E N -0.140 119.724 120.200 -0.560 0.000 2.110 95 E HA -0.180 4.170 4.350 -0.001 0.000 0.193 95 E C 1.886 178.454 176.600 -0.052 0.000 0.988 95 E CA 1.121 57.303 56.400 -0.364 0.000 0.804 95 E CB -0.042 29.518 29.700 -0.234 0.000 0.745 95 E HN 0.534 nan 8.360 nan 0.000 0.458 96 A N 1.092 123.877 122.820 -0.058 0.000 1.898 96 A HA -0.158 4.162 4.320 -0.001 0.000 0.216 96 A C 2.124 179.747 177.584 0.064 0.000 1.181 96 A CA 1.049 53.096 52.037 0.016 0.000 0.620 96 A CB -0.523 18.476 19.000 -0.002 0.000 0.819 96 A HN 0.147 nan 8.150 nan 0.000 0.442 97 I N -2.407 118.180 120.570 0.029 0.000 2.252 97 I HA -0.255 3.915 4.170 -0.001 0.000 0.245 97 I C 2.397 178.680 176.117 0.277 0.000 1.102 97 I CA 0.900 62.252 61.300 0.088 0.000 1.385 97 I CB -0.466 37.516 38.000 -0.031 0.000 1.064 97 I HN 0.422 nan 8.210 nan 0.000 0.414 98 W N 1.964 123.267 121.300 0.005 0.000 2.302 98 W HA -0.234 4.425 4.660 -0.001 0.000 0.320 98 W C 2.575 179.174 176.519 0.133 0.000 1.241 98 W CA 1.259 58.673 57.345 0.115 0.000 1.264 98 W CB -1.239 28.249 29.460 0.047 0.000 1.154 98 W HN 0.202 nan 8.180 nan 0.000 0.483 99 N N -0.220 118.679 118.700 0.331 0.000 2.331 99 N HA -0.113 4.626 4.740 -0.001 0.000 0.180 99 N C 1.645 177.247 175.510 0.152 0.000 1.019 99 N CA 1.271 54.446 53.050 0.208 0.000 0.881 99 N CB -0.557 38.029 38.487 0.164 0.000 0.972 99 N HN 0.277 nan 8.380 nan 0.000 0.435 100 K N 0.981 121.469 120.400 0.146 0.000 2.001 100 K HA -0.006 4.313 4.320 -0.001 0.000 0.208 100 K C 1.787 178.417 176.600 0.050 0.000 1.048 100 K CA 0.844 57.187 56.287 0.092 0.000 0.932 100 K CB 0.054 32.600 32.500 0.077 0.000 0.715 100 K HN -0.154 nan 8.250 nan 0.000 0.437 101 V N 1.792 121.778 119.914 0.120 0.000 2.427 101 V HA -0.197 3.922 4.120 -0.001 0.000 0.248 101 V C 2.318 178.417 176.094 0.007 0.000 1.051 101 V CA 1.555 63.886 62.300 0.052 0.000 1.048 101 V CB -0.415 31.537 31.823 0.214 0.000 0.666 101 V HN 0.368 nan 8.190 nan 0.000 0.456 102 K N 0.389 120.838 120.400 0.082 0.000 2.074 102 K HA -0.252 4.068 4.320 -0.001 0.000 0.209 102 K C 2.242 178.876 176.600 0.057 0.000 1.048 102 K CA 2.162 58.487 56.287 0.063 0.000 0.926 102 K CB -0.305 32.248 32.500 0.087 0.000 0.713 102 K HN 0.719 nan 8.250 nan 0.000 0.444 103 T N -1.750 112.838 114.554 0.056 0.000 3.023 103 T HA -0.017 4.332 4.350 -0.001 0.000 0.266 103 T C 1.894 176.629 174.700 0.058 0.000 1.093 103 T CA 0.571 62.719 62.100 0.081 0.000 1.129 103 T CB -0.007 68.940 68.868 0.130 0.000 0.899 103 T HN 0.106 nan 8.240 nan 0.000 0.491 104 M N 0.437 119.979 119.600 -0.097 0.000 2.200 104 M HA 0.196 4.676 4.480 -0.001 0.000 0.265 104 M C 2.227 178.449 176.300 -0.130 0.000 1.066 104 M CA 1.387 56.531 55.300 -0.261 0.000 1.127 104 M CB -0.444 31.809 32.600 -0.579 0.000 1.379 104 M HN 0.228 nan 8.290 nan 0.000 0.420 105 I N 0.345 120.837 120.570 -0.130 0.000 2.361 105 I HA -0.292 3.877 4.170 -0.001 0.000 0.251 105 I C 2.464 178.418 176.117 -0.271 0.000 1.133 105 I CA 1.181 62.391 61.300 -0.151 0.000 1.413 105 I CB -0.373 37.583 38.000 -0.073 0.000 1.073 105 I HN 0.277 nan 8.210 nan 0.000 0.424 106 K N 1.740 122.015 120.400 -0.209 0.000 2.057 106 K HA -0.113 4.207 4.320 -0.001 0.000 0.206 106 K C 2.139 178.594 176.600 -0.242 0.000 1.050 106 K CA 1.539 57.624 56.287 -0.336 0.000 0.935 106 K CB -0.187 32.280 32.500 -0.054 0.000 0.715 106 K HN 0.209 nan 8.250 nan 0.000 0.439 107 A N 0.928 123.714 122.820 -0.057 0.000 1.898 107 A HA -0.017 4.302 4.320 -0.001 0.000 0.216 107 A C 2.413 179.967 177.584 -0.051 0.000 1.181 107 A CA 1.731 53.774 52.037 0.010 0.000 0.620 107 A CB -1.039 18.090 19.000 0.215 0.000 0.819 107 A HN 0.491 nan 8.150 nan 0.000 0.442 108 A N -0.071 122.702 122.820 -0.078 0.000 1.940 108 A HA 0.121 4.441 4.320 -0.001 0.000 0.219 108 A C 2.482 179.962 177.584 -0.173 0.000 1.176 108 A CA 2.150 54.124 52.037 -0.105 0.000 0.631 108 A CB -0.949 17.980 19.000 -0.117 0.000 0.814 108 A HN 1.033 nan 8.150 nan 0.000 0.446 109 A N -0.188 122.449 122.820 -0.304 0.000 1.898 109 A HA -0.151 4.169 4.320 -0.001 0.000 0.216 109 A C 1.924 179.382 177.584 -0.211 0.000 1.181 109 A CA 1.517 53.336 52.037 -0.363 0.000 0.620 109 A CB -0.474 18.010 19.000 -0.860 0.000 0.819 109 A HN 0.618 nan 8.150 nan 0.000 0.442 110 E N -0.260 119.831 120.200 -0.181 0.000 2.208 110 E HA -0.004 4.346 4.350 -0.001 0.000 0.193 110 E C 1.911 178.465 176.600 -0.077 0.000 0.988 110 E CA 0.687 57.026 56.400 -0.101 0.000 0.828 110 E CB -0.202 29.451 29.700 -0.077 0.000 0.763 110 E HN 0.588 nan 8.360 nan 0.000 0.478 111 A N 0.787 123.558 122.820 -0.080 0.000 2.235 111 A HA 0.184 4.503 4.320 -0.001 0.000 0.208 111 A C 1.618 179.161 177.584 -0.069 0.000 1.172 111 A CA 0.806 52.805 52.037 -0.064 0.000 0.786 111 A CB -0.439 18.530 19.000 -0.052 0.000 0.804 111 A HN 0.299 nan 8.150 nan 0.000 0.479 112 G N -1.538 107.213 108.800 -0.082 0.000 2.182 112 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.248 112 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.248 112 G C 0.226 175.060 174.900 -0.109 0.000 1.042 112 G CA 0.002 45.054 45.100 -0.081 0.000 0.775 112 G HN 0.557 nan 8.290 nan 0.000 0.501 113 C N -0.462 118.762 119.300 -0.127 0.000 2.689 113 C HA 0.340 4.800 4.460 -0.001 0.000 0.409 113 C C 1.885 176.726 174.990 -0.249 0.000 1.293 113 C CA 0.594 59.519 59.018 -0.156 0.000 2.136 113 C CB 0.251 27.913 27.740 -0.130 0.000 2.719 113 C HN 0.709 nan 8.230 nan 0.000 0.644 114 N N 0.357 118.833 118.700 -0.373 0.000 2.397 114 N HA 0.285 5.024 4.740 -0.001 0.000 0.190 114 N C -0.668 174.494 175.510 -0.580 0.000 1.099 114 N CA 0.235 52.821 53.050 -0.773 0.000 0.876 114 N CB 0.313 37.998 38.487 -1.336 0.000 1.143 114 N HN 0.526 nan 8.380 nan 0.000 0.468 115 I N 1.633 122.032 120.570 -0.286 0.000 2.478 115 I HA 0.344 4.514 4.170 -0.001 0.000 0.287 115 I C -1.088 174.966 176.117 -0.105 0.000 1.042 115 I CA -0.836 60.391 61.300 -0.122 0.000 1.067 115 I CB 2.509 40.539 38.000 0.050 0.000 1.233 115 I HN -0.278 nan 8.210 nan 0.000 0.431 116 V N 4.861 124.674 119.914 -0.169 0.000 2.715 116 V HA 0.537 4.657 4.120 -0.001 0.000 0.310 116 V C -0.718 175.174 176.094 -0.336 0.000 1.054 116 V CA -0.554 61.630 62.300 -0.194 0.000 0.928 116 V CB 2.168 33.887 31.823 -0.172 0.000 1.007 116 V HN 0.897 nan 8.190 nan 0.000 0.437 117 C N 3.453 122.549 119.300 -0.341 0.000 2.783 117 C HA 0.832 5.291 4.460 -0.001 0.000 0.312 117 C C 0.392 175.209 174.990 -0.288 0.000 1.182 117 C CA 0.114 58.857 59.018 -0.458 0.000 1.432 117 C CB 1.435 28.689 27.740 -0.809 0.000 1.933 117 C HN 1.130 nan 8.230 nan 0.000 0.473 118 T N 2.389 116.759 114.554 -0.306 0.000 2.923 118 T HA 0.567 4.917 4.350 -0.001 0.000 0.281 118 T C 0.073 174.734 174.700 -0.064 0.000 0.995 118 T CA -0.403 61.550 62.100 -0.245 0.000 0.985 118 T CB 1.192 69.749 68.868 -0.519 0.000 1.114 118 T HN 0.957 nan 8.240 nan 0.000 0.548 119 Q N 0.164 119.986 119.800 0.037 0.000 2.370 119 Q HA 0.344 4.683 4.340 -0.001 0.000 0.186 119 Q C -0.153 175.951 176.000 0.173 0.000 1.093 119 Q CA -0.856 55.008 55.803 0.103 0.000 1.142 119 Q CB 0.444 29.230 28.738 0.080 0.000 1.175 119 Q HN 0.798 nan 8.270 nan 0.000 0.625 120 E N -0.608 119.704 120.200 0.186 0.000 2.283 120 E HA 0.301 4.651 4.350 -0.001 0.000 0.278 120 E C -0.590 176.219 176.600 0.349 0.000 1.027 120 E CA 0.370 56.926 56.400 0.260 0.000 0.843 120 E CB 0.658 30.525 29.700 0.278 0.000 1.062 120 E HN 0.773 nan 8.360 nan 0.000 0.401 121 A N 5.651 128.683 122.820 0.354 0.000 2.596 121 A HA -0.157 4.162 4.320 -0.001 0.000 0.300 121 A C 0.926 178.640 177.584 0.216 0.000 1.495 121 A CA 1.138 53.352 52.037 0.296 0.000 0.769 121 A CB -2.192 17.004 19.000 0.327 0.000 1.047 121 A HN 0.886 nan 8.150 nan 0.000 0.436 122 W N -0.897 120.472 121.300 0.114 0.000 2.424 122 W HA -0.070 4.589 4.660 -0.001 0.000 0.264 122 W C 0.833 177.392 176.519 0.066 0.000 1.229 122 W CA 1.293 58.681 57.345 0.072 0.000 1.208 122 W CB -1.206 28.305 29.460 0.084 0.000 1.127 122 W HN 0.490 nan 8.180 nan 0.000 0.588 123 T N 1.668 115.846 114.554 -0.627 0.000 3.107 123 T HA 0.175 4.524 4.350 -0.001 0.000 0.249 123 T C 0.470 174.879 174.700 -0.486 0.000 1.096 123 T CA 0.537 62.132 62.100 -0.842 0.000 1.012 123 T CB -0.278 68.149 68.868 -0.736 0.000 0.977 123 T HN 0.297 nan 8.240 nan 0.000 0.527 124 M N -0.164 119.162 119.600 -0.456 0.000 2.534 124 M HA 0.598 5.078 4.480 -0.001 0.000 0.280 124 M C -3.167 172.866 176.300 -0.445 0.000 1.217 124 M CA -2.200 52.652 55.300 -0.746 0.000 0.893 124 M CB 1.840 33.665 32.600 -1.293 0.000 1.730 124 M HN -0.398 nan 8.290 nan 0.000 0.483 125 P HA 0.094 nan 4.420 nan 0.000 0.271 125 P C -0.877 176.336 177.300 -0.145 0.000 1.216 125 P CA 0.240 63.242 63.100 -0.163 0.000 0.776 125 P CB 0.258 31.874 31.700 -0.140 0.000 0.881 126 F N 2.798 122.716 119.950 -0.053 0.000 2.670 126 F HA 0.185 4.712 4.527 -0.001 0.000 0.345 126 F C 1.433 177.029 175.800 -0.340 0.000 1.303 126 F CA -0.001 57.968 58.000 -0.051 0.000 1.172 126 F CB -0.506 38.670 39.000 0.293 0.000 1.602 126 F HN 0.397 nan 8.300 nan 0.000 0.679 127 A N 3.050 125.210 122.820 -1.100 0.000 2.238 127 A HA 0.029 4.349 4.320 -0.001 0.000 0.208 127 A C 1.528 178.125 177.584 -1.646 0.000 1.177 127 A CA 0.137 51.225 52.037 -1.580 0.000 0.804 127 A CB -0.974 16.930 19.000 -1.826 0.000 0.823 127 A HN 0.595 nan 8.150 nan 0.000 0.482 128 F N -0.080 119.200 119.950 -1.116 0.000 2.451 128 F HA -0.153 4.373 4.527 -0.001 0.000 0.299 128 F C 2.530 177.882 175.800 -0.746 0.000 1.101 128 F CA 0.878 58.304 58.000 -0.957 0.000 1.436 128 F CB -1.101 37.368 39.000 -0.885 0.000 1.074 128 F HN 0.520 nan 8.300 nan 0.000 0.553 129 C N -1.116 117.603 119.300 -0.967 0.000 2.432 129 C HA -0.104 4.355 4.460 -0.001 0.000 0.280 129 C C 2.762 177.065 174.990 -1.146 0.000 1.353 129 C CA 0.920 59.242 59.018 -1.160 0.000 1.766 129 C CB -1.844 24.761 27.740 -1.891 0.000 1.924 129 C HN 0.555 nan 8.230 nan 0.000 0.509 130 T N -2.629 111.220 114.554 -1.174 0.000 2.985 130 T HA 0.043 4.392 4.350 -0.001 0.000 0.266 130 T C 1.238 175.738 174.700 -0.332 0.000 1.076 130 T CA 0.872 62.508 62.100 -0.773 0.000 1.135 130 T CB -0.582 67.883 68.868 -0.671 0.000 0.890 130 T HN 0.641 nan 8.240 nan 0.000 0.480 131 R N 1.182 121.546 120.500 -0.227 0.000 3.770 131 R HA -0.122 4.217 4.340 -0.001 0.000 0.305 131 R C -0.958 175.318 176.300 -0.040 0.000 1.184 131 R CA 0.842 56.905 56.100 -0.062 0.000 0.823 131 R CB -2.016 28.210 30.300 -0.123 0.000 1.285 131 R HN 0.679 nan 8.270 nan 0.000 0.499 132 E N 0.368 120.614 120.200 0.076 0.000 2.249 132 E HA 0.165 4.515 4.350 -0.001 0.000 0.280 132 E C 0.477 177.231 176.600 0.258 0.000 1.016 132 E CA -0.754 55.753 56.400 0.178 0.000 0.830 132 E CB 0.974 30.884 29.700 0.349 0.000 1.081 132 E HN -0.006 nan 8.360 nan 0.000 0.395 133 K N 1.603 121.940 120.400 -0.104 0.000 2.314 133 K HA 0.132 4.451 4.320 -0.001 0.000 0.198 133 K C -0.069 176.151 176.600 -0.634 0.000 1.045 133 K CA 0.603 56.620 56.287 -0.449 0.000 0.988 133 K CB 0.285 32.174 32.500 -1.018 0.000 0.783 133 K HN 0.377 nan 8.250 nan 0.000 0.484 134 F N 1.619 121.582 119.950 0.022 0.000 2.493 134 F HA 0.272 4.798 4.527 -0.001 0.000 0.329 134 F C -1.782 173.720 175.800 -0.497 0.000 1.126 134 F CA -2.181 55.711 58.000 -0.180 0.000 0.937 134 F CB 1.810 40.735 39.000 -0.125 0.000 1.146 134 F HN -0.188 nan 8.300 nan 0.000 0.442 135 P HA 0.110 nan 4.420 nan 0.000 0.263 135 P C 0.478 177.566 177.300 -0.353 0.000 1.448 135 P CA -0.001 62.855 63.100 -0.406 0.000 0.983 135 P CB -0.161 31.256 31.700 -0.471 0.000 1.481 136 W N -0.801 120.521 121.300 0.035 0.000 2.425 136 W HA -0.073 4.587 4.660 -0.001 0.000 0.277 136 W C 1.935 178.506 176.519 0.087 0.000 1.231 136 W CA 0.124 57.516 57.345 0.079 0.000 1.248 136 W CB -1.395 27.995 29.460 -0.115 0.000 1.117 136 W HN 0.014 nan 8.180 nan 0.000 0.568 137 C N -0.047 119.355 119.300 0.170 0.000 2.448 137 C HA -0.097 4.362 4.460 -0.001 0.000 0.280 137 C C 2.124 177.174 174.990 0.101 0.000 1.398 137 C CA 0.714 59.810 59.018 0.131 0.000 1.774 137 C CB -1.085 26.672 27.740 0.029 0.000 1.888 137 C HN 0.351 nan 8.230 nan 0.000 0.519 138 E N -0.278 119.934 120.200 0.020 0.000 2.478 138 E HA -0.059 4.290 4.350 -0.001 0.000 0.198 138 E C 1.364 177.902 176.600 -0.104 0.000 1.046 138 E CA 0.556 56.918 56.400 -0.063 0.000 0.870 138 E CB -0.093 29.516 29.700 -0.152 0.000 0.818 138 E HN 0.714 nan 8.360 nan 0.000 0.527 139 F N 1.169 121.117 119.950 -0.004 0.000 2.365 139 F HA -0.023 4.504 4.527 -0.001 0.000 0.300 139 F C 1.299 177.109 175.800 0.016 0.000 1.090 139 F CA -0.021 57.969 58.000 -0.016 0.000 1.408 139 F CB 0.169 39.158 39.000 -0.018 0.000 1.060 139 F HN -0.108 nan 8.300 nan 0.000 0.534 140 A N 1.508 124.459 122.820 0.217 0.000 2.454 140 A HA 0.294 4.613 4.320 -0.001 0.000 0.260 140 A C 0.099 177.764 177.584 0.136 0.000 1.106 140 A CA -0.322 51.821 52.037 0.175 0.000 0.780 140 A CB -0.218 18.878 19.000 0.161 0.000 1.044 140 A HN 0.471 nan 8.150 nan 0.000 0.498 141 E N 2.331 122.620 120.200 0.149 0.000 2.393 141 E HA 0.499 4.848 4.350 -0.001 0.000 0.265 141 E C -0.949 175.730 176.600 0.132 0.000 0.941 141 E CA -1.015 55.465 56.400 0.132 0.000 0.801 141 E CB 0.944 30.738 29.700 0.156 0.000 1.313 141 E HN 0.643 nan 8.360 nan 0.000 0.435 142 E N -0.359 119.906 120.200 0.108 0.000 2.383 142 E HA 0.161 4.510 4.350 -0.001 0.000 0.264 142 E C 0.532 177.186 176.600 0.089 0.000 1.050 142 E CA 0.194 56.647 56.400 0.087 0.000 0.896 142 E CB 1.196 30.925 29.700 0.047 0.000 0.982 142 E HN 0.631 nan 8.360 nan 0.000 0.424 143 A N 2.937 125.796 122.820 0.065 0.000 1.873 143 A HA -0.219 4.100 4.320 -0.001 0.000 0.215 143 A C 1.962 179.512 177.584 -0.057 0.000 1.186 143 A CA 1.824 53.900 52.037 0.065 0.000 0.616 143 A CB -0.194 18.860 19.000 0.091 0.000 0.823 143 A HN 0.779 nan 8.150 nan 0.000 0.442 144 E N -1.058 118.979 120.200 -0.271 0.000 2.127 144 E HA -0.047 4.303 4.350 -0.001 0.000 0.191 144 E C 0.981 177.454 176.600 -0.211 0.000 0.964 144 E CA 0.716 56.786 56.400 -0.550 0.000 0.832 144 E CB 0.127 29.369 29.700 -0.764 0.000 0.790 144 E HN 0.491 nan 8.360 nan 0.000 0.465 145 N N 0.187 118.825 118.700 -0.103 0.000 2.236 145 N HA 0.107 4.847 4.740 -0.001 0.000 0.196 145 N C 0.122 175.648 175.510 0.027 0.000 1.114 145 N CA 0.488 53.519 53.050 -0.032 0.000 0.859 145 N CB 0.815 39.288 38.487 -0.025 0.000 0.982 145 N HN 0.069 nan 8.380 nan 0.000 0.493 146 G N 1.926 110.760 108.800 0.058 0.000 2.484 146 G HA2 0.096 4.055 3.960 -0.001 0.000 0.235 146 G HA3 0.096 4.055 3.960 -0.001 0.000 0.235 146 G C -1.372 173.617 174.900 0.149 0.000 1.282 146 G CA -0.654 44.517 45.100 0.118 0.000 0.857 146 G HN 0.006 nan 8.290 nan 0.000 0.571 147 P HA -0.147 nan 4.420 nan 0.000 0.216 147 P C 2.107 179.565 177.300 0.264 0.000 1.157 147 P CA 1.900 65.170 63.100 0.283 0.000 0.880 147 P CB 0.068 32.015 31.700 0.411 0.000 0.791 148 T N -1.059 113.726 114.554 0.386 0.000 2.708 148 T HA -0.129 4.221 4.350 -0.001 0.000 0.266 148 T C 1.731 176.407 174.700 -0.041 0.000 1.037 148 T CA 2.188 64.417 62.100 0.216 0.000 1.146 148 T CB -1.378 67.765 68.868 0.460 0.000 0.865 148 T HN 0.220 nan 8.240 nan 0.000 0.435 149 T N 2.662 117.279 114.554 0.106 0.000 2.652 149 T HA -0.099 4.250 4.350 -0.001 0.000 0.267 149 T C 2.051 176.755 174.700 0.007 0.000 1.039 149 T CA 0.890 63.058 62.100 0.113 0.000 1.153 149 T CB -0.183 68.815 68.868 0.217 0.000 0.863 149 T HN 0.284 nan 8.240 nan 0.000 0.428 150 K N 1.201 121.605 120.400 0.007 0.000 2.020 150 K HA -0.164 4.155 4.320 -0.001 0.000 0.212 150 K C 2.463 179.006 176.600 -0.095 0.000 1.050 150 K CA 1.832 58.105 56.287 -0.024 0.000 0.929 150 K CB -0.652 31.849 32.500 0.001 0.000 0.714 150 K HN 0.499 nan 8.250 nan 0.000 0.443 151 M N 0.392 119.879 119.600 -0.189 0.000 2.067 151 M HA -0.102 4.377 4.480 -0.001 0.000 0.260 151 M C 1.968 178.100 176.300 -0.280 0.000 1.069 151 M CA 1.712 56.826 55.300 -0.310 0.000 1.117 151 M CB -0.967 31.243 32.600 -0.649 0.000 1.334 151 M HN -0.037 nan 8.290 nan 0.000 0.407 152 L N 1.025 122.070 121.223 -0.297 0.000 2.079 152 L HA 0.024 4.363 4.340 -0.001 0.000 0.210 152 L C 2.742 179.520 176.870 -0.153 0.000 1.081 152 L CA 2.009 56.700 54.840 -0.249 0.000 0.752 152 L CB -1.475 40.389 42.059 -0.326 0.000 0.896 152 L HN 0.564 nan 8.230 nan 0.000 0.433 153 A N -1.310 121.448 122.820 -0.104 0.000 2.024 153 A HA -0.263 4.056 4.320 -0.001 0.000 0.220 153 A C 2.294 179.833 177.584 -0.076 0.000 1.164 153 A CA 1.798 53.803 52.037 -0.054 0.000 0.643 153 A CB -0.481 18.514 19.000 -0.009 0.000 0.806 153 A HN 0.514 nan 8.150 nan 0.000 0.451 154 E N -0.117 120.017 120.200 -0.110 0.000 2.028 154 E HA -0.105 4.244 4.350 -0.001 0.000 0.191 154 E C 1.873 178.358 176.600 -0.191 0.000 0.988 154 E CA 1.065 57.386 56.400 -0.131 0.000 0.799 154 E CB -0.218 29.401 29.700 -0.136 0.000 0.755 154 E HN 0.617 nan 8.360 nan 0.000 0.447 155 L N 0.219 121.313 121.223 -0.215 0.000 2.191 155 L HA -0.172 4.168 4.340 -0.001 0.000 0.212 155 L C 2.494 179.251 176.870 -0.189 0.000 1.103 155 L CA 0.864 55.517 54.840 -0.312 0.000 0.769 155 L CB -0.494 41.499 42.059 -0.109 0.000 0.908 155 L HN 0.232 nan 8.230 nan 0.000 0.438 156 A N 0.129 122.895 122.820 -0.089 0.000 1.873 156 A HA -0.218 4.102 4.320 -0.001 0.000 0.215 156 A C 2.429 180.001 177.584 -0.021 0.000 1.186 156 A CA 1.664 53.689 52.037 -0.021 0.000 0.616 156 A CB -0.344 18.644 19.000 -0.020 0.000 0.823 156 A HN 0.277 nan 8.150 nan 0.000 0.442 157 K N -0.395 119.969 120.400 -0.059 0.000 2.026 157 K HA -0.080 4.240 4.320 -0.001 0.000 0.208 157 K C 2.170 178.726 176.600 -0.072 0.000 1.048 157 K CA 1.201 57.459 56.287 -0.048 0.000 0.929 157 K CB -0.289 32.178 32.500 -0.055 0.000 0.713 157 K HN 0.373 nan 8.250 nan 0.000 0.439 158 A N -0.020 122.696 122.820 -0.174 0.000 1.930 158 A HA -0.115 4.204 4.320 -0.001 0.000 0.217 158 A C 1.568 179.050 177.584 -0.170 0.000 1.175 158 A CA 1.097 52.988 52.037 -0.243 0.000 0.627 158 A CB -0.575 18.159 19.000 -0.442 0.000 0.815 158 A HN 0.476 nan 8.150 nan 0.000 0.443 159 Y N -1.534 118.756 120.300 -0.017 0.000 2.466 159 Y HA 0.148 4.698 4.550 -0.001 0.000 0.272 159 Y C 0.825 176.723 175.900 -0.003 0.000 1.169 159 Y CA 0.032 58.121 58.100 -0.018 0.000 1.285 159 Y CB -0.103 38.334 38.460 -0.037 0.000 1.078 159 Y HN 0.462 nan 8.280 nan 0.000 0.523 160 N N 1.883 120.659 118.700 0.126 0.000 2.688 160 N HA -0.217 4.522 4.740 -0.001 0.000 0.258 160 N C -0.877 174.733 175.510 0.166 0.000 1.016 160 N CA 0.893 54.023 53.050 0.133 0.000 0.747 160 N CB -0.921 37.645 38.487 0.131 0.000 0.895 160 N HN 0.556 nan 8.380 nan 0.000 0.543 161 M N -2.529 117.152 119.600 0.135 0.000 2.421 161 M HA 0.500 4.979 4.480 -0.001 0.000 0.287 161 M C -0.745 175.603 176.300 0.081 0.000 1.183 161 M CA -1.182 54.163 55.300 0.075 0.000 0.916 161 M CB 1.691 34.274 32.600 -0.028 0.000 1.701 161 M HN -0.206 nan 8.290 nan 0.000 0.470 162 V N 3.669 123.646 119.914 0.105 0.000 2.529 162 V HA 0.224 4.344 4.120 -0.001 0.000 0.292 162 V C 0.001 176.054 176.094 -0.068 0.000 1.028 162 V CA 0.277 62.604 62.300 0.045 0.000 1.074 162 V CB 0.275 32.155 31.823 0.095 0.000 0.958 162 V HN 0.703 nan 8.190 nan 0.000 0.481 163 I N 6.299 126.811 120.570 -0.097 0.000 2.362 163 I HA 0.467 4.637 4.170 -0.001 0.000 0.289 163 I C -0.339 175.665 176.117 -0.189 0.000 0.994 163 I CA -0.254 60.952 61.300 -0.156 0.000 1.158 163 I CB 1.573 39.496 38.000 -0.129 0.000 1.315 163 I HN 0.457 nan 8.210 nan 0.000 0.451 164 I N 6.666 127.055 120.570 -0.302 0.000 2.378 164 I HA 0.373 4.543 4.170 -0.001 0.000 0.291 164 I C -0.499 175.460 176.117 -0.264 0.000 0.992 164 I CA -0.484 60.611 61.300 -0.342 0.000 1.154 164 I CB 1.237 38.905 38.000 -0.554 0.000 1.315 164 I HN 0.663 nan 8.210 nan 0.000 0.448 165 H N 2.661 121.564 119.070 -0.280 0.000 2.980 165 H HA 0.687 5.242 4.556 -0.001 0.000 0.367 165 H C -1.303 174.010 175.328 -0.025 0.000 1.206 165 H CA -0.985 54.908 56.048 -0.259 0.000 1.126 165 H CB 1.783 31.319 29.762 -0.378 0.000 1.838 165 H HN 0.368 nan 8.280 nan 0.000 0.552 166 S N 1.862 117.622 115.700 0.101 0.000 2.552 166 S HA 0.640 5.109 4.470 -0.001 0.000 0.314 166 S C -0.916 173.913 174.600 0.382 0.000 1.099 166 S CA -0.564 57.720 58.200 0.141 0.000 1.070 166 S CB -0.332 62.959 63.200 0.151 0.000 0.998 166 S HN 0.709 nan 8.310 nan 0.000 0.474 167 I N 1.811 122.514 120.570 0.221 0.000 3.145 167 I HA 0.589 4.759 4.170 -0.001 0.000 0.313 167 I C -0.978 175.228 176.117 0.148 0.000 1.122 167 I CA -1.247 60.199 61.300 0.244 0.000 0.987 167 I CB 1.199 39.392 38.000 0.323 0.000 1.236 167 I HN 0.490 nan 8.210 nan 0.000 0.453 168 L N 2.331 123.649 121.223 0.157 0.000 2.360 168 L HA 0.329 4.669 4.340 -0.001 0.000 0.276 168 L C 0.166 177.127 176.870 0.153 0.000 1.121 168 L CA 0.201 55.130 54.840 0.150 0.000 0.845 168 L CB 0.693 42.875 42.059 0.206 0.000 1.143 168 L HN 0.779 nan 8.230 nan 0.000 0.452 169 E N 5.354 125.639 120.200 0.141 0.000 2.166 169 E HA 0.248 4.598 4.350 -0.001 0.000 0.275 169 E C -0.809 175.912 176.600 0.201 0.000 0.941 169 E CA -0.827 55.679 56.400 0.177 0.000 0.784 169 E CB 1.430 31.244 29.700 0.190 0.000 1.115 169 E HN 0.457 nan 8.360 nan 0.000 0.399 170 R N 3.489 124.095 120.500 0.177 0.000 2.229 170 R HA 0.110 4.449 4.340 -0.001 0.000 0.328 170 R C -0.900 175.522 176.300 0.203 0.000 1.009 170 R CA -0.541 55.659 56.100 0.167 0.000 0.864 170 R CB 0.757 31.129 30.300 0.119 0.000 1.085 170 R HN 0.413 nan 8.270 nan 0.000 0.453 171 D N 5.421 125.991 120.400 0.284 0.000 2.347 171 D HA 0.051 4.691 4.640 -0.001 0.000 0.235 171 D C 0.983 177.416 176.300 0.221 0.000 1.149 171 D CA -0.326 53.855 54.000 0.301 0.000 0.850 171 D CB 1.067 42.160 40.800 0.488 0.000 1.061 171 D HN 0.458 nan 8.370 nan 0.000 0.487 172 M N 2.937 122.624 119.600 0.145 0.000 2.098 172 M HA -0.076 4.403 4.480 -0.001 0.000 0.262 172 M C 1.583 177.919 176.300 0.060 0.000 1.072 172 M CA 1.330 56.683 55.300 0.088 0.000 1.133 172 M CB -0.894 31.739 32.600 0.055 0.000 1.344 172 M HN 0.372 nan 8.290 nan 0.000 0.414 173 E N -0.325 119.887 120.200 0.021 0.000 2.085 173 E HA -0.159 4.190 4.350 -0.001 0.000 0.194 173 E C 0.519 176.999 176.600 -0.200 0.000 0.994 173 E CA 1.200 57.525 56.400 -0.125 0.000 0.801 173 E CB -0.451 29.109 29.700 -0.234 0.000 0.743 173 E HN 0.595 nan 8.360 nan 0.000 0.453 174 H N -0.854 118.279 119.070 0.105 0.000 2.553 174 H HA 0.419 4.974 4.556 -0.001 0.000 0.222 174 H C 0.559 175.970 175.328 0.138 0.000 1.779 174 H CA 0.163 56.288 56.048 0.129 0.000 1.241 174 H CB 0.224 30.090 29.762 0.174 0.000 1.647 174 H HN 0.250 nan 8.280 nan 0.000 0.523 175 G N 1.578 110.467 108.800 0.147 0.000 2.221 175 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.265 175 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.265 175 G C 0.333 175.292 174.900 0.097 0.000 1.041 175 G CA 0.400 45.566 45.100 0.109 0.000 0.807 175 G HN 0.731 nan 8.290 nan 0.000 0.502 176 E N -1.175 119.090 120.200 0.109 0.000 2.539 176 E HA -0.248 4.101 4.350 -0.001 0.000 0.253 176 E C 1.012 177.653 176.600 0.068 0.000 1.145 176 E CA 0.972 57.426 56.400 0.091 0.000 0.738 176 E CB -1.804 27.932 29.700 0.060 0.000 1.308 176 E HN 1.305 nan 8.360 nan 0.000 0.409 177 T N -1.891 112.715 114.554 0.086 0.000 2.904 177 T HA 0.571 4.920 4.350 -0.001 0.000 0.290 177 T C 0.432 175.023 174.700 -0.183 0.000 1.018 177 T CA -0.691 61.357 62.100 -0.087 0.000 1.075 177 T CB 1.370 70.138 68.868 -0.166 0.000 0.986 177 T HN 0.144 nan 8.240 nan 0.000 0.523 178 I N 1.723 122.088 120.570 -0.342 0.000 2.428 178 I HA 0.536 4.705 4.170 -0.001 0.000 0.296 178 I C -0.614 175.193 176.117 -0.516 0.000 0.985 178 I CA -0.489 60.689 61.300 -0.202 0.000 1.260 178 I CB 0.968 38.985 38.000 0.028 0.000 1.389 178 I HN 0.695 nan 8.210 nan 0.000 0.484 179 W N 3.742 125.044 121.300 0.003 0.000 3.029 179 W HA 0.401 5.061 4.660 -0.001 0.000 0.339 179 W C -0.405 175.821 176.519 -0.487 0.000 1.198 179 W CA -0.667 56.546 57.345 -0.219 0.000 1.148 179 W CB 0.804 30.180 29.460 -0.142 0.000 1.451 179 W HN 0.215 nan 8.180 nan 0.000 0.564 180 N N 1.137 119.485 118.700 -0.586 0.000 2.457 180 N HA 0.426 5.166 4.740 -0.001 0.000 0.250 180 N C -1.333 174.047 175.510 -0.217 0.000 0.982 180 N CA 0.220 52.948 53.050 -0.536 0.000 0.941 180 N CB 1.067 39.045 38.487 -0.848 0.000 1.120 180 N HN 0.378 nan 8.380 nan 0.000 0.505 181 T N 1.438 115.932 114.554 -0.101 0.000 2.861 181 T HA 0.624 4.973 4.350 -0.001 0.000 0.287 181 T C -0.481 174.176 174.700 -0.073 0.000 1.003 181 T CA -0.614 61.438 62.100 -0.080 0.000 0.977 181 T CB 1.591 70.447 68.868 -0.019 0.000 0.996 181 T HN 0.512 nan 8.240 nan 0.000 0.448 182 A N 2.558 125.328 122.820 -0.083 0.000 2.301 182 A HA 0.759 5.078 4.320 -0.001 0.000 0.312 182 A C -0.404 177.084 177.584 -0.160 0.000 1.182 182 A CA -0.545 51.419 52.037 -0.122 0.000 0.826 182 A CB 0.535 19.498 19.000 -0.060 0.000 1.134 182 A HN 0.679 nan 8.150 nan 0.000 0.501 183 V N 3.334 123.060 119.914 -0.314 0.000 2.448 183 V HA 0.384 4.503 4.120 -0.001 0.000 0.295 183 V C -0.362 175.539 176.094 -0.321 0.000 1.025 183 V CA -0.503 61.650 62.300 -0.245 0.000 0.859 183 V CB 1.731 33.474 31.823 -0.134 0.000 0.988 183 V HN 0.645 nan 8.190 nan 0.000 0.431 184 V N 6.353 125.988 119.914 -0.466 0.000 2.370 184 V HA 0.492 4.611 4.120 -0.001 0.000 0.279 184 V C -0.068 175.831 176.094 -0.325 0.000 1.029 184 V CA -0.360 61.616 62.300 -0.540 0.000 0.870 184 V CB 1.388 32.563 31.823 -1.079 0.000 0.984 184 V HN 0.639 nan 8.190 nan 0.000 0.451 185 I N 3.728 124.199 120.570 -0.165 0.000 2.354 185 I HA 0.334 4.503 4.170 -0.001 0.000 0.292 185 I C 0.729 176.808 176.117 -0.063 0.000 0.989 185 I CA -0.047 61.215 61.300 -0.064 0.000 1.188 185 I CB 1.908 39.917 38.000 0.014 0.000 1.342 185 I HN 0.697 nan 8.210 nan 0.000 0.457 186 S N 4.661 120.337 115.700 -0.040 0.000 2.600 186 S HA 0.027 4.497 4.470 -0.001 0.000 0.265 186 S C 1.371 175.988 174.600 0.028 0.000 1.325 186 S CA -0.467 57.729 58.200 -0.007 0.000 1.002 186 S CB 0.593 63.788 63.200 -0.008 0.000 0.921 186 S HN 0.766 nan 8.310 nan 0.000 0.554 187 N N 1.633 120.376 118.700 0.071 0.000 2.550 187 N HA -0.098 4.642 4.740 -0.001 0.000 0.186 187 N C 1.459 177.002 175.510 0.056 0.000 1.110 187 N CA 1.156 54.270 53.050 0.108 0.000 0.912 187 N CB -0.761 37.874 38.487 0.247 0.000 0.968 187 N HN 0.566 nan 8.380 nan 0.000 0.448 188 S N -1.392 114.323 115.700 0.026 0.000 2.496 188 S HA 0.262 4.732 4.470 -0.001 0.000 0.224 188 S C 1.561 176.167 174.600 0.010 0.000 0.996 188 S CA 0.719 58.927 58.200 0.013 0.000 0.927 188 S CB -0.375 62.828 63.200 0.005 0.000 0.774 188 S HN 0.564 nan 8.310 nan 0.000 0.524 189 G N 1.240 110.048 108.800 0.012 0.000 2.238 189 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.217 189 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.217 189 G C 0.117 175.034 174.900 0.029 0.000 0.996 189 G CA -0.265 44.839 45.100 0.007 0.000 0.632 189 G HN 0.593 nan 8.290 nan 0.000 0.503 190 R N 0.002 120.525 120.500 0.037 0.000 2.441 190 R HA 0.429 4.768 4.340 -0.001 0.000 0.284 190 R C 0.028 176.386 176.300 0.097 0.000 1.070 190 R CA -0.629 55.513 56.100 0.070 0.000 1.047 190 R CB 0.865 31.198 30.300 0.056 0.000 1.016 190 R HN 0.322 nan 8.270 nan 0.000 0.477 191 Y N 3.076 123.385 120.300 0.015 0.000 2.605 191 Y HA -0.051 4.498 4.550 -0.001 0.000 0.336 191 Y C 0.735 176.656 175.900 0.034 0.000 1.111 191 Y CA 0.319 58.432 58.100 0.021 0.000 1.422 191 Y CB 0.339 38.819 38.460 0.034 0.000 1.193 191 Y HN 0.605 nan 8.280 nan 0.000 0.526 192 L N 5.288 126.258 121.223 -0.421 0.000 2.127 192 L HA 0.246 4.585 4.340 -0.001 0.000 0.203 192 L C 1.255 177.849 176.870 -0.461 0.000 1.080 192 L CA 1.069 55.723 54.840 -0.310 0.000 0.768 192 L CB -0.341 41.625 42.059 -0.155 0.000 0.924 192 L HN 0.959 nan 8.230 nan 0.000 0.444 193 G N -0.643 107.592 108.800 -0.942 0.000 2.324 193 G HA2 0.168 4.127 3.960 -0.001 0.000 0.293 193 G HA3 0.168 4.127 3.960 -0.001 0.000 0.293 193 G C -1.882 172.886 174.900 -0.220 0.000 1.297 193 G CA -0.518 44.281 45.100 -0.502 0.000 0.853 193 G HN 0.012 nan 8.290 nan 0.000 0.535 194 K N -0.937 119.564 120.400 0.169 0.000 2.480 194 K HA 0.786 5.106 4.320 -0.001 0.000 0.258 194 K C -1.684 175.104 176.600 0.313 0.000 0.990 194 K CA -0.975 55.430 56.287 0.197 0.000 0.857 194 K CB 2.569 35.191 32.500 0.204 0.000 1.384 194 K HN 0.987 nan 8.250 nan 0.000 0.446 195 H N 0.241 119.378 119.070 0.112 0.000 2.947 195 H HA 0.417 4.972 4.556 -0.001 0.000 0.354 195 H C -1.551 173.770 175.328 -0.012 0.000 1.085 195 H CA -0.548 55.539 56.048 0.065 0.000 1.253 195 H CB 1.565 31.412 29.762 0.142 0.000 1.757 195 H HN 0.648 nan 8.280 nan 0.000 0.523 196 R N 3.471 123.608 120.500 -0.606 0.000 2.368 196 R HA 0.243 4.582 4.340 -0.001 0.000 0.302 196 R C -0.355 175.552 176.300 -0.655 0.000 1.002 196 R CA -1.071 54.724 56.100 -0.508 0.000 0.929 196 R CB 1.222 31.297 30.300 -0.375 0.000 1.073 196 R HN 0.551 nan 8.270 nan 0.000 0.464 197 K N 2.483 122.664 120.400 -0.364 0.000 2.440 197 K HA -0.157 4.162 4.320 -0.001 0.000 0.275 197 K C 0.383 176.910 176.600 -0.121 0.000 1.082 197 K CA 0.234 56.415 56.287 -0.177 0.000 1.135 197 K CB 0.346 32.820 32.500 -0.043 0.000 0.864 197 K HN 0.522 nan 8.250 nan 0.000 0.479 198 N N 2.263 120.895 118.700 -0.112 0.000 2.216 198 N HA -0.076 4.664 4.740 -0.001 0.000 0.183 198 N C -0.255 175.029 175.510 -0.378 0.000 1.017 198 N CA 0.987 53.880 53.050 -0.261 0.000 0.861 198 N CB 0.131 38.410 38.487 -0.348 0.000 0.986 198 N HN 0.569 nan 8.380 nan 0.000 0.428 199 H N -0.016 119.079 119.070 0.041 0.000 2.539 199 H HA 0.316 4.872 4.556 -0.001 0.000 0.332 199 H C -0.589 174.960 175.328 0.369 0.000 1.031 199 H CA -0.606 55.514 56.048 0.120 0.000 1.206 199 H CB 1.532 31.250 29.762 -0.074 0.000 1.446 199 H HN -0.078 nan 8.280 nan 0.000 0.496 200 I N 6.529 127.327 120.570 0.380 0.000 2.330 200 I HA 0.180 4.350 4.170 -0.001 0.000 0.289 200 I C -2.066 174.042 176.117 -0.015 0.000 1.001 200 I CA -2.144 59.294 61.300 0.231 0.000 1.193 200 I CB 1.515 39.618 38.000 0.172 0.000 1.345 200 I HN 0.351 nan 8.210 nan 0.000 0.461 201 P HA 0.328 nan 4.420 nan 0.000 0.282 201 P C -0.419 176.699 177.300 -0.303 0.000 1.249 201 P CA -0.511 62.075 63.100 -0.856 0.000 0.806 201 P CB 0.991 32.148 31.700 -0.903 0.000 0.984 202 R N 0.716 121.080 120.500 -0.225 0.000 2.549 202 R HA 0.183 4.523 4.340 -0.001 0.000 0.399 202 R C 0.031 176.325 176.300 -0.010 0.000 0.964 202 R CA -0.339 55.717 56.100 -0.073 0.000 1.173 202 R CB -0.892 29.378 30.300 -0.050 0.000 1.535 202 R HN 0.277 nan 8.270 nan 0.000 0.551 203 V N 1.892 121.794 119.914 -0.019 0.000 2.446 203 V HA 0.455 4.574 4.120 -0.001 0.000 0.276 203 V C 0.982 177.185 176.094 0.182 0.000 1.030 203 V CA 1.535 63.871 62.300 0.059 0.000 1.033 203 V CB 0.052 31.893 31.823 0.029 0.000 0.993 203 V HN 0.751 nan 8.190 nan 0.000 0.477 204 G N 6.109 115.008 108.800 0.165 0.000 2.565 204 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.295 204 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.295 204 G C 0.568 175.595 174.900 0.213 0.000 1.165 204 G CA 0.548 45.778 45.100 0.216 0.000 0.977 204 G HN 0.706 nan 8.290 nan 0.000 0.546 205 D N 0.590 121.161 120.400 0.286 0.000 2.317 205 D HA 0.089 4.729 4.640 -0.001 0.000 0.211 205 D C 0.988 177.204 176.300 -0.139 0.000 0.966 205 D CA 0.591 54.602 54.000 0.019 0.000 0.876 205 D CB -0.063 40.732 40.800 -0.010 0.000 0.927 205 D HN 0.186 nan 8.370 nan 0.000 0.519 206 F N 1.973 121.985 119.950 0.103 0.000 2.573 206 F HA 0.171 4.697 4.527 -0.001 0.000 0.349 206 F C 0.796 176.599 175.800 0.004 0.000 1.213 206 F CA -0.488 57.593 58.000 0.134 0.000 1.300 206 F CB -0.258 38.855 39.000 0.189 0.000 1.661 206 F HN -0.282 nan 8.300 nan 0.000 0.616 207 N N 2.443 121.174 118.700 0.052 0.000 3.331 207 N HA 0.030 4.769 4.740 -0.001 0.000 0.303 207 N C 0.859 176.350 175.510 -0.032 0.000 1.326 207 N CA 0.062 53.112 53.050 -0.000 0.000 1.207 207 N CB 0.190 38.661 38.487 -0.027 0.000 1.477 207 N HN 0.613 nan 8.380 nan 0.000 0.541 208 E N 0.033 120.150 120.200 -0.139 0.000 2.285 208 E HA -0.087 4.262 4.350 -0.001 0.000 0.194 208 E C 1.553 177.827 176.600 -0.543 0.000 0.997 208 E CA 0.587 56.715 56.400 -0.454 0.000 0.845 208 E CB 0.208 29.670 29.700 -0.396 0.000 0.782 208 E HN 0.409 nan 8.360 nan 0.000 0.491 209 S N 0.055 115.587 115.700 -0.279 0.000 2.555 209 S HA -0.062 4.408 4.470 -0.001 0.000 0.230 209 S C 1.783 176.237 174.600 -0.242 0.000 0.978 209 S CA 0.888 58.954 58.200 -0.223 0.000 0.934 209 S CB -0.176 62.955 63.200 -0.115 0.000 0.766 209 S HN 0.053 nan 8.310 nan 0.000 0.533 210 T N 0.371 114.764 114.554 -0.268 0.000 3.043 210 T HA 0.148 4.498 4.350 -0.001 0.000 0.263 210 T C 0.782 175.163 174.700 -0.533 0.000 1.094 210 T CA 0.818 62.691 62.100 -0.378 0.000 1.127 210 T CB -0.287 68.317 68.868 -0.439 0.000 0.905 210 T HN 0.621 nan 8.240 nan 0.000 0.490 211 Y N 0.090 120.133 120.300 -0.428 0.000 2.535 211 Y HA 0.307 4.857 4.550 -0.001 0.000 0.266 211 Y C 0.285 175.994 175.900 -0.319 0.000 1.088 211 Y CA -0.905 56.976 58.100 -0.364 0.000 1.285 211 Y CB 0.519 38.802 38.460 -0.296 0.000 1.166 211 Y HN 0.300 nan 8.280 nan 0.000 0.525 212 Y N -4.124 116.123 120.300 -0.089 0.000 2.624 212 Y HA 0.581 5.131 4.550 -0.001 0.000 0.334 212 Y C -0.705 175.101 175.900 -0.156 0.000 1.155 212 Y CA -2.250 55.708 58.100 -0.236 0.000 1.046 212 Y CB 0.543 38.875 38.460 -0.212 0.000 1.316 212 Y HN -0.375 nan 8.280 nan 0.000 0.457 213 M N 1.461 121.067 119.600 0.011 0.000 2.154 213 M HA 0.257 4.737 4.480 -0.001 0.000 0.251 213 M C -0.049 176.474 176.300 0.371 0.000 1.200 213 M CA -0.700 54.696 55.300 0.161 0.000 0.967 213 M CB 0.556 33.244 32.600 0.148 0.000 1.362 213 M HN 0.796 nan 8.290 nan 0.000 0.522 214 E N 1.037 121.397 120.200 0.266 0.000 2.360 214 E HA 0.298 4.647 4.350 -0.001 0.000 0.269 214 E C 0.188 176.874 176.600 0.143 0.000 1.022 214 E CA -0.246 56.253 56.400 0.165 0.000 0.887 214 E CB -0.352 29.374 29.700 0.043 0.000 0.990 214 E HN 0.737 nan 8.360 nan 0.000 0.426 215 G N 2.174 110.977 108.800 0.006 0.000 2.340 215 G HA2 0.056 4.015 3.960 -0.001 0.000 0.245 215 G HA3 0.056 4.015 3.960 -0.001 0.000 0.245 215 G C 0.345 175.123 174.900 -0.205 0.000 1.294 215 G CA -0.579 44.425 45.100 -0.160 0.000 0.896 215 G HN 0.593 nan 8.290 nan 0.000 0.522 216 N N -0.128 118.387 118.700 -0.307 0.000 2.328 216 N HA 0.007 4.747 4.740 -0.001 0.000 0.247 216 N C 1.162 176.554 175.510 -0.196 0.000 1.165 216 N CA 0.159 53.070 53.050 -0.231 0.000 0.873 216 N CB 0.572 38.907 38.487 -0.253 0.000 1.125 216 N HN 0.379 nan 8.380 nan 0.000 0.513 217 T N -4.444 110.013 114.554 -0.163 0.000 3.107 217 T HA 0.450 4.800 4.350 -0.001 0.000 0.249 217 T C 1.183 175.889 174.700 0.009 0.000 1.096 217 T CA 0.113 62.178 62.100 -0.059 0.000 1.012 217 T CB -0.235 68.639 68.868 0.010 0.000 0.977 217 T HN 0.426 nan 8.240 nan 0.000 0.527 218 G N 1.983 110.768 108.800 -0.024 0.000 2.514 218 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.265 218 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.265 218 G C -0.363 174.470 174.900 -0.112 0.000 1.150 218 G CA 0.057 45.161 45.100 0.007 0.000 0.959 218 G HN 0.689 nan 8.290 nan 0.000 0.556 219 H N 1.916 120.973 119.070 -0.022 0.000 2.511 219 H HA 0.467 5.022 4.556 -0.001 0.000 0.228 219 H C -2.329 173.074 175.328 0.124 0.000 1.424 219 H CA -0.493 55.563 56.048 0.013 0.000 1.321 219 H CB 1.082 30.645 29.762 -0.332 0.000 1.720 219 H HN 0.465 nan 8.280 nan 0.000 0.512 220 P HA 0.034 nan 4.420 nan 0.000 0.271 220 P C -0.193 176.886 177.300 -0.368 0.000 1.216 220 P CA -0.046 62.891 63.100 -0.271 0.000 0.776 220 P CB 1.941 33.354 31.700 -0.478 0.000 0.881 221 V N 3.974 123.678 119.914 -0.351 0.000 2.555 221 V HA 0.350 4.469 4.120 -0.001 0.000 0.302 221 V C -0.091 175.781 176.094 -0.369 0.000 1.038 221 V CA -0.473 61.667 62.300 -0.267 0.000 0.887 221 V CB 1.036 32.822 31.823 -0.062 0.000 0.991 221 V HN 0.317 nan 8.190 nan 0.000 0.434 222 F N 2.120 122.029 119.950 -0.069 0.000 2.405 222 F HA 0.396 4.922 4.527 -0.001 0.000 0.355 222 F C 0.667 176.446 175.800 -0.035 0.000 1.121 222 F CA -0.492 57.473 58.000 -0.059 0.000 1.112 222 F CB 1.125 40.080 39.000 -0.076 0.000 1.126 222 F HN 0.527 nan 8.300 nan 0.000 0.481 223 E N 3.240 123.499 120.200 0.098 0.000 1.893 223 E HA 0.169 4.519 4.350 -0.001 0.000 0.269 223 E C -0.197 176.433 176.600 0.051 0.000 1.129 223 E CA -0.346 56.088 56.400 0.057 0.000 0.904 223 E CB 0.336 30.047 29.700 0.017 0.000 1.077 223 E HN 0.694 nan 8.360 nan 0.000 0.407 224 T N 0.428 115.016 114.554 0.056 0.000 2.936 224 T HA 0.177 4.526 4.350 -0.001 0.000 0.282 224 T C 0.938 175.595 174.700 -0.073 0.000 1.003 224 T CA -0.605 61.498 62.100 0.005 0.000 1.005 224 T CB 1.412 70.318 68.868 0.062 0.000 1.097 224 T HN 0.532 nan 8.240 nan 0.000 0.532 225 E N -0.270 119.786 120.200 -0.240 0.000 2.512 225 E HA 0.069 4.418 4.350 -0.001 0.000 0.195 225 E C -0.289 176.005 176.600 -0.510 0.000 1.083 225 E CA 0.304 56.473 56.400 -0.386 0.000 0.873 225 E CB -0.469 28.944 29.700 -0.479 0.000 0.897 225 E HN 0.629 nan 8.360 nan 0.000 0.514 226 F N 0.887 120.844 119.950 0.013 0.000 2.735 226 F HA 0.493 5.019 4.527 -0.001 0.000 0.304 226 F C 0.765 176.572 175.800 0.010 0.000 1.119 226 F CA 0.004 58.009 58.000 0.009 0.000 1.280 226 F CB 1.370 40.375 39.000 0.009 0.000 0.994 226 F HN 0.178 nan 8.300 nan 0.000 0.520 227 G N 0.554 109.431 108.800 0.127 0.000 2.392 227 G HA2 -0.031 3.928 3.960 -0.001 0.000 0.677 227 G HA3 -0.031 3.928 3.960 -0.001 0.000 0.677 227 G C -1.167 173.785 174.900 0.087 0.000 1.334 227 G CA -1.371 43.785 45.100 0.094 0.000 0.961 227 G HN -0.001 nan 8.290 nan 0.000 0.616 228 K N 0.643 121.087 120.400 0.074 0.000 2.284 228 K HA 0.479 4.798 4.320 -0.001 0.000 0.287 228 K C 0.148 176.789 176.600 0.068 0.000 1.081 228 K CA -0.188 56.143 56.287 0.072 0.000 0.910 228 K CB 0.813 33.348 32.500 0.059 0.000 1.088 228 K HN 0.384 nan 8.250 nan 0.000 0.478 229 L N 1.928 123.219 121.223 0.114 0.000 2.331 229 L HA 0.730 5.070 4.340 -0.001 0.000 0.275 229 L C -0.105 176.833 176.870 0.114 0.000 1.022 229 L CA -0.907 54.004 54.840 0.119 0.000 0.812 229 L CB 1.759 43.935 42.059 0.196 0.000 1.257 229 L HN 0.615 nan 8.230 nan 0.000 0.435 230 A N 1.849 124.652 122.820 -0.029 0.000 2.498 230 A HA 0.847 5.167 4.320 -0.001 0.000 0.298 230 A C -1.275 176.162 177.584 -0.245 0.000 1.075 230 A CA -0.526 51.362 52.037 -0.247 0.000 0.714 230 A CB 2.097 20.704 19.000 -0.656 0.000 1.299 230 A HN 0.354 nan 8.150 nan 0.000 0.407 231 V N 2.201 121.906 119.914 -0.350 0.000 2.407 231 V HA 0.391 4.511 4.120 -0.001 0.000 0.291 231 V C -0.549 175.416 176.094 -0.216 0.000 1.018 231 V CA -0.738 61.468 62.300 -0.157 0.000 0.842 231 V CB 1.520 33.344 31.823 0.003 0.000 0.996 231 V HN 0.829 nan 8.190 nan 0.000 0.426 232 N N 5.053 123.649 118.700 -0.173 0.000 2.501 232 N HA 0.445 5.185 4.740 -0.001 0.000 0.245 232 N C -0.705 174.789 175.510 -0.026 0.000 0.974 232 N CA -0.389 52.617 53.050 -0.072 0.000 0.941 232 N CB 0.802 39.005 38.487 -0.473 0.000 1.122 232 N HN 0.637 nan 8.380 nan 0.000 0.507 233 I N 3.873 124.495 120.570 0.087 0.000 2.337 233 I HA 0.108 4.277 4.170 -0.001 0.000 0.291 233 I C 1.563 177.772 176.117 0.153 0.000 1.046 233 I CA -0.505 60.858 61.300 0.105 0.000 1.324 233 I CB 0.394 38.443 38.000 0.083 0.000 1.409 233 I HN 0.735 nan 8.210 nan 0.000 0.494 234 C N 6.267 125.674 119.300 0.177 0.000 2.297 234 C HA -0.416 4.044 4.460 -0.001 0.000 0.129 234 C C 2.171 177.330 174.990 0.281 0.000 0.960 234 C CA 1.718 60.888 59.018 0.254 0.000 0.971 234 C CB -1.614 26.317 27.740 0.319 0.000 3.216 234 C HN 0.870 nan 8.230 nan 0.000 1.035 235 Y N 2.456 122.896 120.300 0.234 0.000 2.241 235 Y HA -0.004 4.546 4.550 -0.001 0.000 0.286 235 Y C 2.275 178.381 175.900 0.344 0.000 1.166 235 Y CA 2.940 61.242 58.100 0.336 0.000 1.203 235 Y CB -1.029 37.632 38.460 0.335 0.000 0.977 235 Y HN 0.722 nan 8.280 nan 0.000 0.529 236 G N 0.215 109.172 108.800 0.262 0.000 2.527 236 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.219 236 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.219 236 G C 1.761 176.605 174.900 -0.094 0.000 1.117 236 G CA 0.759 45.926 45.100 0.112 0.000 0.759 236 G HN 0.528 nan 8.290 nan 0.000 0.556 237 R N -0.207 120.251 120.500 -0.071 0.000 2.159 237 R HA -0.128 4.211 4.340 -0.001 0.000 0.237 237 R C 1.706 178.100 176.300 0.156 0.000 1.131 237 R CA 1.471 57.617 56.100 0.078 0.000 0.982 237 R CB -0.544 29.762 30.300 0.010 0.000 0.868 237 R HN 0.447 nan 8.270 nan 0.000 0.453 238 H N -0.702 118.371 119.070 0.004 0.000 2.548 238 H HA 0.046 4.602 4.556 -0.001 0.000 0.268 238 H C -0.062 175.067 175.328 -0.331 0.000 0.975 238 H CA 0.495 56.418 56.048 -0.208 0.000 1.195 238 H CB 0.066 29.517 29.762 -0.519 0.000 1.397 238 H HN 0.367 nan 8.280 nan 0.000 0.572 239 H N 1.011 120.024 119.070 -0.095 0.000 2.724 239 H HA 0.140 4.696 4.556 -0.001 0.000 0.278 239 H C -1.612 173.766 175.328 0.083 0.000 1.159 239 H CA -2.009 53.941 56.048 -0.163 0.000 1.254 239 H CB 1.243 30.642 29.762 -0.605 0.000 1.412 239 H HN 0.061 nan 8.280 nan 0.000 0.488 240 P HA -0.207 nan 4.420 nan 0.000 0.222 240 P C 1.643 179.057 177.300 0.191 0.000 1.147 240 P CA 0.832 64.076 63.100 0.241 0.000 0.790 240 P CB 0.418 32.140 31.700 0.037 0.000 0.780 241 Q N -0.223 119.658 119.800 0.135 0.000 2.224 241 Q HA -0.186 4.153 4.340 -0.001 0.000 0.203 241 Q C 1.605 177.627 176.000 0.037 0.000 0.970 241 Q CA 1.565 57.428 55.803 0.100 0.000 0.865 241 Q CB -1.197 27.632 28.738 0.152 0.000 0.922 241 Q HN 0.171 nan 8.270 nan 0.000 0.445 242 N N 0.600 119.347 118.700 0.079 0.000 2.051 242 N HA -0.132 4.607 4.740 -0.001 0.000 0.192 242 N C 1.393 176.861 175.510 -0.070 0.000 1.049 242 N CA 1.834 54.885 53.050 0.002 0.000 0.845 242 N CB -0.655 37.852 38.487 0.033 0.000 1.031 242 N HN 0.342 nan 8.380 nan 0.000 0.425 243 W N 1.333 122.695 121.300 0.104 0.000 2.290 243 W HA -0.209 4.451 4.660 -0.001 0.000 0.318 243 W C 2.657 179.273 176.519 0.162 0.000 1.248 243 W CA 1.491 58.973 57.345 0.228 0.000 1.263 243 W CB -0.691 28.864 29.460 0.158 0.000 1.147 243 W HN 0.189 nan 8.180 nan 0.000 0.494 244 M N -0.690 119.044 119.600 0.223 0.000 2.213 244 M HA -0.227 4.253 4.480 -0.001 0.000 0.263 244 M C 2.099 178.404 176.300 0.008 0.000 1.062 244 M CA 1.651 56.991 55.300 0.067 0.000 1.105 244 M CB -0.256 32.327 32.600 -0.027 0.000 1.385 244 M HN 0.096 nan 8.290 nan 0.000 0.417 245 M N 0.050 119.561 119.600 -0.148 0.000 2.200 245 M HA -0.005 4.474 4.480 -0.001 0.000 0.265 245 M C 1.450 177.677 176.300 -0.122 0.000 1.066 245 M CA 1.791 56.905 55.300 -0.310 0.000 1.127 245 M CB -0.745 31.342 32.600 -0.856 0.000 1.379 245 M HN 0.349 nan 8.290 nan 0.000 0.420 246 F N -0.648 119.352 119.950 0.084 0.000 2.171 246 F HA -0.105 4.421 4.527 -0.001 0.000 0.300 246 F C 2.284 178.203 175.800 0.199 0.000 1.090 246 F CA 0.814 58.891 58.000 0.129 0.000 1.293 246 F CB -1.046 38.028 39.000 0.123 0.000 1.013 246 F HN 0.321 nan 8.300 nan 0.000 0.486 247 G N 0.529 109.628 108.800 0.498 0.000 2.459 247 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.217 247 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.217 247 G C 1.601 176.620 174.900 0.198 0.000 1.183 247 G CA 0.675 46.020 45.100 0.408 0.000 0.776 247 G HN 0.269 nan 8.290 nan 0.000 0.552 248 L N 0.518 121.804 121.223 0.104 0.000 2.265 248 L HA -0.026 4.313 4.340 -0.001 0.000 0.215 248 L C 1.882 178.787 176.870 0.058 0.000 1.117 248 L CA 0.622 55.491 54.840 0.047 0.000 0.782 248 L CB -0.339 41.714 42.059 -0.010 0.000 0.914 248 L HN 0.155 nan 8.230 nan 0.000 0.441 249 N N 0.180 118.935 118.700 0.091 0.000 2.398 249 N HA 0.053 4.792 4.740 -0.001 0.000 0.188 249 N C 1.195 176.759 175.510 0.089 0.000 1.122 249 N CA 0.892 53.990 53.050 0.080 0.000 0.866 249 N CB 0.724 39.267 38.487 0.093 0.000 0.970 249 N HN 0.366 nan 8.380 nan 0.000 0.462 250 G N -0.479 108.394 108.800 0.123 0.000 2.130 250 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.216 250 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.216 250 G C 0.246 175.228 174.900 0.136 0.000 0.999 250 G CA 0.055 45.226 45.100 0.118 0.000 0.686 250 G HN 0.556 nan 8.290 nan 0.000 0.515 251 A N -0.628 122.295 122.820 0.172 0.000 2.406 251 A HA 0.711 5.030 4.320 -0.001 0.000 0.243 251 A C 0.986 178.658 177.584 0.146 0.000 1.082 251 A CA 1.166 53.260 52.037 0.094 0.000 0.786 251 A CB 0.422 19.407 19.000 -0.024 0.000 1.029 251 A HN 0.491 nan 8.150 nan 0.000 0.495 252 E N -0.086 120.149 120.200 0.058 0.000 2.414 252 E HA 0.262 4.612 4.350 -0.001 0.000 0.208 252 E C -0.698 175.951 176.600 0.082 0.000 0.820 252 E CA 0.243 56.730 56.400 0.146 0.000 1.143 252 E CB 0.508 30.291 29.700 0.139 0.000 1.150 252 E HN 0.675 nan 8.360 nan 0.000 0.540 253 I N 1.862 122.379 120.570 -0.088 0.000 2.447 253 I HA 0.251 4.421 4.170 -0.001 0.000 0.287 253 I C -1.051 174.844 176.117 -0.370 0.000 1.023 253 I CA -0.866 60.302 61.300 -0.220 0.000 1.083 253 I CB 2.318 40.154 38.000 -0.273 0.000 1.245 253 I HN -0.237 nan 8.210 nan 0.000 0.434 254 V N 6.625 126.258 119.914 -0.467 0.000 2.350 254 V HA 0.378 4.497 4.120 -0.001 0.000 0.285 254 V C -0.180 175.770 176.094 -0.239 0.000 1.014 254 V CA -0.583 61.500 62.300 -0.361 0.000 0.831 254 V CB 0.829 32.433 31.823 -0.365 0.000 1.000 254 V HN 0.380 nan 8.190 nan 0.000 0.433 255 F N 2.932 122.820 119.950 -0.102 0.000 2.418 255 F HA 0.280 4.807 4.527 -0.001 0.000 0.341 255 F C 1.062 176.836 175.800 -0.043 0.000 1.120 255 F CA 0.174 58.143 58.000 -0.053 0.000 1.232 255 F CB 0.595 39.550 39.000 -0.076 0.000 1.175 255 F HN 0.509 nan 8.300 nan 0.000 0.569 256 N N 3.663 122.477 118.700 0.190 0.000 2.762 256 N HA 0.316 5.056 4.740 -0.001 0.000 0.252 256 N C -2.988 172.619 175.510 0.161 0.000 1.269 256 N CA -1.770 51.356 53.050 0.126 0.000 0.799 256 N CB 0.936 39.531 38.487 0.179 0.000 1.173 256 N HN 0.123 nan 8.380 nan 0.000 0.516 257 P HA 0.215 nan 4.420 nan 0.000 0.276 257 P C -0.884 176.532 177.300 0.193 0.000 1.235 257 P CA 0.040 63.235 63.100 0.159 0.000 0.772 257 P CB 1.507 33.274 31.700 0.111 0.000 0.871 258 S N 1.142 116.975 115.700 0.222 0.000 2.685 258 S HA 0.865 5.335 4.470 -0.001 0.000 0.282 258 S C -1.254 173.409 174.600 0.105 0.000 1.159 258 S CA -0.549 57.793 58.200 0.236 0.000 0.833 258 S CB 1.998 65.438 63.200 0.400 0.000 1.151 258 S HN 0.419 nan 8.310 nan 0.000 0.485 259 A N 1.832 124.685 122.820 0.054 0.000 2.768 259 A HA 0.639 4.958 4.320 -0.001 0.000 0.298 259 A C -0.724 176.966 177.584 0.177 0.000 1.159 259 A CA -0.651 51.312 52.037 -0.124 0.000 0.783 259 A CB 0.259 18.836 19.000 -0.705 0.000 1.333 259 A HN 0.650 nan 8.150 nan 0.000 0.412 260 T N 0.575 115.197 114.554 0.112 0.000 2.881 260 T HA 0.676 5.025 4.350 -0.001 0.000 0.290 260 T C -0.063 174.493 174.700 -0.240 0.000 1.000 260 T CA -0.461 61.675 62.100 0.059 0.000 0.978 260 T CB 1.444 70.324 68.868 0.020 0.000 0.997 260 T HN 1.175 nan 8.240 nan 0.000 0.443 261 I N -0.045 120.486 120.570 -0.065 0.000 2.566 261 I HA 0.911 5.080 4.170 -0.001 0.000 0.303 261 I C 0.413 176.689 176.117 0.266 0.000 0.983 261 I CA -0.045 61.169 61.300 -0.143 0.000 1.235 261 I CB 1.043 38.755 38.000 -0.480 0.000 1.386 261 I HN 1.176 nan 8.210 nan 0.000 0.494 262 G N 4.383 113.384 108.800 0.336 0.000 2.331 262 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.402 262 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.402 262 G C -0.151 174.788 174.900 0.066 0.000 1.275 262 G CA -0.488 44.702 45.100 0.149 0.000 1.003 262 G HN 0.715 nan 8.290 nan 0.000 0.500 263 R N -0.696 119.830 120.500 0.043 0.000 2.075 263 R HA 0.356 4.696 4.340 -0.001 0.000 0.226 263 R C 2.669 178.973 176.300 0.007 0.000 1.114 263 R CA 1.494 57.597 56.100 0.005 0.000 0.972 263 R CB -0.490 29.817 30.300 0.011 0.000 0.869 263 R HN 0.404 nan 8.270 nan 0.000 0.437 264 L N -0.364 120.885 121.223 0.043 0.000 2.209 264 L HA -0.001 4.338 4.340 -0.001 0.000 0.207 264 L C 2.132 179.044 176.870 0.069 0.000 1.094 264 L CA 1.012 55.881 54.840 0.048 0.000 0.790 264 L CB -0.160 41.934 42.059 0.058 0.000 0.932 264 L HN 0.240 nan 8.230 nan 0.000 0.447 265 S N -0.539 115.226 115.700 0.108 0.000 2.446 265 S HA -0.182 4.287 4.470 -0.001 0.000 0.225 265 S C 1.827 176.525 174.600 0.163 0.000 1.016 265 S CA 1.095 59.411 58.200 0.193 0.000 0.943 265 S CB 0.062 63.430 63.200 0.281 0.000 0.786 265 S HN 0.493 nan 8.310 nan 0.000 0.508 266 E N 1.292 121.435 120.200 -0.096 0.000 2.072 266 E HA -0.019 4.331 4.350 -0.001 0.000 0.191 266 E C -0.903 175.643 176.600 -0.091 0.000 0.985 266 E CA 1.124 57.275 56.400 -0.414 0.000 0.801 266 E CB -0.581 28.667 29.700 -0.753 0.000 0.750 266 E HN 0.467 nan 8.360 nan 0.000 0.452 267 P HA -0.097 nan 4.420 nan 0.000 0.223 267 P C 0.910 178.252 177.300 0.069 0.000 1.151 267 P CA 0.943 64.050 63.100 0.011 0.000 0.787 267 P CB -0.014 31.683 31.700 -0.004 0.000 0.788 268 L N -2.442 118.855 121.223 0.124 0.000 2.376 268 L HA -0.044 4.296 4.340 -0.001 0.000 0.219 268 L C 2.378 179.363 176.870 0.191 0.000 1.133 268 L CA 0.781 55.708 54.840 0.145 0.000 0.816 268 L CB -0.839 41.340 42.059 0.201 0.000 0.933 268 L HN 0.174 nan 8.230 nan 0.000 0.449 269 W N 1.890 123.244 121.300 0.090 0.000 2.381 269 W HA -0.206 4.453 4.660 -0.001 0.000 0.301 269 W C 2.428 179.072 176.519 0.209 0.000 1.205 269 W CA 1.928 59.388 57.345 0.190 0.000 1.285 269 W CB 0.028 29.647 29.460 0.265 0.000 1.133 269 W HN 0.316 nan 8.180 nan 0.000 0.521 270 S N -0.318 115.493 115.700 0.185 0.000 2.603 270 S HA -0.024 4.445 4.470 -0.001 0.000 0.220 270 S C 1.404 175.945 174.600 -0.097 0.000 0.967 270 S CA 0.446 58.627 58.200 -0.032 0.000 0.920 270 S CB -0.370 62.771 63.200 -0.099 0.000 0.773 270 S HN 0.084 nan 8.310 nan 0.000 0.529 271 I N 1.749 122.279 120.570 -0.066 0.000 2.726 271 I HA 0.140 4.309 4.170 -0.001 0.000 0.243 271 I C 2.578 178.596 176.117 -0.164 0.000 1.082 271 I CA 0.700 61.936 61.300 -0.106 0.000 1.447 271 I CB -1.380 36.577 38.000 -0.072 0.000 1.250 271 I HN 0.322 nan 8.210 nan 0.000 0.453 272 E N 1.579 121.679 120.200 -0.166 0.000 2.017 272 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 272 E C 2.278 178.608 176.600 -0.449 0.000 0.997 272 E CA 1.539 57.793 56.400 -0.243 0.000 0.804 272 E CB -0.157 29.449 29.700 -0.157 0.000 0.757 272 E HN 0.422 nan 8.360 nan 0.000 0.448 273 A N 1.476 124.038 122.820 -0.430 0.000 1.940 273 A HA -0.240 4.080 4.320 -0.001 0.000 0.219 273 A C 2.091 179.386 177.584 -0.482 0.000 1.176 273 A CA 1.845 53.522 52.037 -0.600 0.000 0.631 273 A CB -0.471 18.274 19.000 -0.426 0.000 0.814 273 A HN 0.049 nan 8.150 nan 0.000 0.446 274 R N 0.702 121.057 120.500 -0.242 0.000 2.070 274 R HA -0.163 4.177 4.340 -0.001 0.000 0.233 274 R C 2.189 178.310 176.300 -0.297 0.000 1.137 274 R CA 2.033 58.023 56.100 -0.182 0.000 0.945 274 R CB -0.642 29.574 30.300 -0.139 0.000 0.845 274 R HN 0.615 nan 8.270 nan 0.000 0.430 275 N N 0.418 118.912 118.700 -0.344 0.000 2.036 275 N HA -0.203 4.537 4.740 -0.001 0.000 0.195 275 N C 1.563 176.799 175.510 -0.456 0.000 1.037 275 N CA 2.071 54.899 53.050 -0.370 0.000 0.855 275 N CB -0.383 37.902 38.487 -0.338 0.000 1.033 275 N HN 0.360 nan 8.380 nan 0.000 0.423 276 A N 0.713 123.148 122.820 -0.642 0.000 1.958 276 A HA -0.127 4.193 4.320 -0.001 0.000 0.221 276 A C 2.452 179.777 177.584 -0.431 0.000 1.178 276 A CA 2.532 54.155 52.037 -0.691 0.000 0.642 276 A CB -1.070 17.021 19.000 -1.515 0.000 0.816 276 A HN 0.547 nan 8.150 nan 0.000 0.453 277 A N -0.355 122.256 122.820 -0.349 0.000 1.897 277 A HA 0.045 4.365 4.320 -0.001 0.000 0.215 277 A C 2.086 179.493 177.584 -0.296 0.000 1.181 277 A CA 1.358 53.262 52.037 -0.222 0.000 0.620 277 A CB -0.543 18.351 19.000 -0.177 0.000 0.821 277 A HN 0.535 nan 8.150 nan 0.000 0.443 278 I N -0.175 120.208 120.570 -0.311 0.000 2.233 278 I HA -0.167 4.003 4.170 -0.001 0.000 0.243 278 I C 2.895 178.779 176.117 -0.387 0.000 1.093 278 I CA 1.016 62.133 61.300 -0.305 0.000 1.380 278 I CB -0.492 37.299 38.000 -0.348 0.000 1.067 278 I HN 0.276 nan 8.210 nan 0.000 0.413 279 A N 1.298 123.818 122.820 -0.500 0.000 1.877 279 A HA -0.167 4.152 4.320 -0.001 0.000 0.216 279 A C 2.036 179.347 177.584 -0.456 0.000 1.186 279 A CA 1.888 53.568 52.037 -0.595 0.000 0.620 279 A CB -0.602 18.109 19.000 -0.481 0.000 0.822 279 A HN 0.460 nan 8.150 nan 0.000 0.443 280 N N -0.435 117.969 118.700 -0.494 0.000 2.353 280 N HA 0.042 4.782 4.740 -0.001 0.000 0.185 280 N C -0.275 174.937 175.510 -0.497 0.000 1.098 280 N CA 0.780 53.491 53.050 -0.564 0.000 0.872 280 N CB 0.284 38.203 38.487 -0.945 0.000 0.970 280 N HN 0.252 nan 8.380 nan 0.000 0.467 281 S N 0.591 116.087 115.700 -0.340 0.000 3.697 281 S HA -0.181 4.289 4.470 -0.001 0.000 0.388 281 S C -0.576 173.979 174.600 -0.076 0.000 0.941 281 S CA 0.632 58.764 58.200 -0.114 0.000 1.247 281 S CB -1.861 61.388 63.200 0.081 0.000 0.904 281 S HN 0.658 nan 8.310 nan 0.000 0.518 282 Y N -3.321 116.947 120.300 -0.053 0.000 2.829 282 Y HA 0.826 5.375 4.550 -0.001 0.000 0.322 282 Y C -0.415 175.377 175.900 -0.179 0.000 1.357 282 Y CA -2.059 56.021 58.100 -0.034 0.000 1.081 282 Y CB 0.658 39.162 38.460 0.073 0.000 1.339 282 Y HN -0.039 nan 8.280 nan 0.000 0.469 283 F N 0.905 120.965 119.950 0.183 0.000 2.384 283 F HA 0.570 5.097 4.527 -0.001 0.000 0.338 283 F C 0.138 175.879 175.800 -0.098 0.000 1.103 283 F CA -0.087 57.891 58.000 -0.038 0.000 1.157 283 F CB 1.964 40.873 39.000 -0.152 0.000 1.167 283 F HN 0.382 nan 8.300 nan 0.000 0.529 284 T N 2.603 117.186 114.554 0.047 0.000 2.848 284 T HA 0.505 4.855 4.350 -0.001 0.000 0.285 284 T C -0.966 173.674 174.700 -0.100 0.000 0.995 284 T CA -0.602 61.482 62.100 -0.027 0.000 0.970 284 T CB 1.462 70.320 68.868 -0.017 0.000 0.976 284 T HN 0.258 nan 8.240 nan 0.000 0.441 285 V N 5.361 125.172 119.914 -0.172 0.000 2.266 285 V HA 0.338 4.457 4.120 -0.001 0.000 0.266 285 V C -2.382 173.682 176.094 -0.049 0.000 1.036 285 V CA -2.008 60.209 62.300 -0.139 0.000 0.828 285 V CB 0.512 32.211 31.823 -0.206 0.000 1.081 285 V HN 0.636 nan 8.190 nan 0.000 0.449 286 P HA 0.428 nan 4.420 nan 0.000 0.282 286 P C -0.584 176.782 177.300 0.110 0.000 1.274 286 P CA 0.096 63.101 63.100 -0.158 0.000 0.770 286 P CB 1.372 32.683 31.700 -0.649 0.000 0.867 287 I N 3.541 124.268 120.570 0.262 0.000 2.474 287 I HA 0.435 4.604 4.170 -0.001 0.000 0.294 287 I C 0.320 176.632 176.117 0.324 0.000 1.005 287 I CA -0.593 60.876 61.300 0.281 0.000 1.113 287 I CB 1.797 39.904 38.000 0.178 0.000 1.289 287 I HN 0.245 nan 8.210 nan 0.000 0.436 288 N N 4.554 123.363 118.700 0.183 0.000 2.225 288 N HA 0.376 5.115 4.740 -0.001 0.000 0.298 288 N C -0.710 174.735 175.510 -0.109 0.000 1.076 288 N CA -0.784 52.240 53.050 -0.044 0.000 0.792 288 N CB 2.321 40.516 38.487 -0.486 0.000 1.498 288 N HN 0.498 nan 8.380 nan 0.000 0.474 289 R N 1.020 121.409 120.500 -0.185 0.000 2.873 289 R HA 0.204 4.543 4.340 -0.001 0.000 0.267 289 R C -0.671 175.526 176.300 -0.171 0.000 1.009 289 R CA 0.204 56.140 56.100 -0.273 0.000 1.152 289 R CB 0.332 30.202 30.300 -0.716 0.000 1.047 289 R HN 0.334 nan 8.270 nan 0.000 0.470 290 V N 1.321 121.169 119.914 -0.110 0.000 3.040 290 V HA 0.660 4.779 4.120 -0.001 0.000 0.312 290 V C -0.044 176.087 176.094 0.061 0.000 1.115 290 V CA 0.434 62.740 62.300 0.009 0.000 0.998 290 V CB 1.823 33.658 31.823 0.019 0.000 1.042 290 V HN 1.157 nan 8.190 nan 0.000 0.433 291 G N 1.942 110.804 108.800 0.104 0.000 2.796 291 G HA2 0.019 3.978 3.960 -0.001 0.000 0.571 291 G HA3 0.019 3.978 3.960 -0.001 0.000 0.571 291 G C -0.249 174.755 174.900 0.173 0.000 1.370 291 G CA 0.012 45.175 45.100 0.106 0.000 0.856 291 G HN 1.409 nan 8.290 nan 0.000 0.538 292 T N -0.505 114.118 114.554 0.114 0.000 2.856 292 T HA 0.694 5.044 4.350 -0.001 0.000 0.283 292 T C -0.323 174.443 174.700 0.110 0.000 1.008 292 T CA -0.016 62.148 62.100 0.107 0.000 0.997 292 T CB 1.546 70.436 68.868 0.037 0.000 0.992 292 T HN 0.692 nan 8.240 nan 0.000 0.454 293 E N 2.622 122.916 120.200 0.156 0.000 2.238 293 E HA 0.368 4.717 4.350 -0.001 0.000 0.267 293 E C -0.956 175.633 176.600 -0.020 0.000 0.887 293 E CA -0.957 55.462 56.400 0.031 0.000 0.769 293 E CB 2.264 31.988 29.700 0.040 0.000 1.187 293 E HN 0.573 nan 8.360 nan 0.000 0.416 294 Q N 3.371 123.044 119.800 -0.212 0.000 2.340 294 Q HA 0.360 4.699 4.340 -0.001 0.000 0.268 294 Q C -1.637 174.199 176.000 -0.273 0.000 1.031 294 Q CA -0.536 55.215 55.803 -0.088 0.000 0.804 294 Q CB 0.987 29.734 28.738 0.015 0.000 1.286 294 Q HN 0.446 nan 8.270 nan 0.000 0.448 295 F N 3.366 123.389 119.950 0.121 0.000 2.483 295 F HA 0.423 4.949 4.527 -0.001 0.000 0.329 295 F C -1.435 174.456 175.800 0.152 0.000 1.064 295 F CA -1.966 56.103 58.000 0.115 0.000 0.986 295 F CB 1.064 40.061 39.000 -0.004 0.000 1.218 295 F HN 0.513 nan 8.300 nan 0.000 0.484 296 P HA -0.103 nan 4.420 nan 0.000 0.214 296 P C -0.657 176.768 177.300 0.208 0.000 1.163 296 P CA 1.548 64.796 63.100 0.247 0.000 0.883 296 P CB 0.139 31.988 31.700 0.248 0.000 0.788 297 N N -0.267 118.573 118.700 0.233 0.000 2.384 297 N HA 0.165 4.904 4.740 -0.001 0.000 0.301 297 N C -0.225 175.399 175.510 0.190 0.000 1.133 297 N CA -0.738 52.417 53.050 0.174 0.000 0.853 297 N CB 0.616 39.191 38.487 0.147 0.000 1.241 297 N HN 0.244 nan 8.380 nan 0.000 0.502 298 E N -0.032 120.245 120.200 0.129 0.000 2.415 298 E HA 0.196 4.545 4.350 -0.001 0.000 0.262 298 E C -0.951 175.716 176.600 0.111 0.000 1.038 298 E CA -0.249 56.197 56.400 0.077 0.000 0.921 298 E CB 0.207 29.925 29.700 0.030 0.000 0.950 298 E HN 0.638 nan 8.360 nan 0.000 0.438 299 Y N -1.397 118.835 120.300 -0.114 0.000 2.597 299 Y HA 0.553 5.102 4.550 -0.001 0.000 0.340 299 Y C -0.891 174.936 175.900 -0.122 0.000 1.097 299 Y CA -1.080 56.935 58.100 -0.141 0.000 1.037 299 Y CB 1.365 39.686 38.460 -0.231 0.000 1.305 299 Y HN 0.623 nan 8.280 nan 0.000 0.463 300 T N -1.383 113.187 114.554 0.026 0.000 2.925 300 T HA 0.479 4.828 4.350 -0.001 0.000 0.285 300 T C -0.041 174.744 174.700 0.141 0.000 1.021 300 T CA -0.667 61.455 62.100 0.036 0.000 1.042 300 T CB 1.548 70.446 68.868 0.050 0.000 1.037 300 T HN 0.679 nan 8.240 nan 0.000 0.481 301 S N 0.519 116.317 115.700 0.163 0.000 2.557 301 S HA 0.437 4.906 4.470 -0.001 0.000 0.223 301 S C 1.805 176.488 174.600 0.138 0.000 0.969 301 S CA -0.092 58.228 58.200 0.200 0.000 0.927 301 S CB -0.122 63.240 63.200 0.270 0.000 0.806 301 S HN 1.494 nan 8.310 nan 0.000 0.489 302 G N 2.645 111.504 108.800 0.098 0.000 2.179 302 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.260 302 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.260 302 G C -0.167 174.773 174.900 0.067 0.000 0.977 302 G CA 0.445 45.589 45.100 0.074 0.000 0.641 302 G HN 0.663 nan 8.290 nan 0.000 0.533 303 D N -0.738 119.706 120.400 0.073 0.000 2.478 303 D HA 0.533 5.173 4.640 -0.001 0.000 0.274 303 D C 1.682 178.004 176.300 0.037 0.000 1.234 303 D CA 0.206 54.237 54.000 0.052 0.000 1.069 303 D CB -0.187 40.644 40.800 0.051 0.000 1.113 303 D HN 0.375 nan 8.370 nan 0.000 0.571 304 G N -1.329 107.485 108.800 0.024 0.000 2.534 304 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.217 304 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.217 304 G C 0.496 175.401 174.900 0.009 0.000 1.128 304 G CA 0.070 45.179 45.100 0.016 0.000 0.784 304 G HN 0.341 nan 8.290 nan 0.000 0.542 305 N N 0.452 119.153 118.700 0.003 0.000 2.344 305 N HA 0.175 4.914 4.740 -0.001 0.000 0.236 305 N C 0.412 175.918 175.510 -0.008 0.000 1.279 305 N CA 0.175 53.213 53.050 -0.020 0.000 0.882 305 N CB 0.526 38.976 38.487 -0.061 0.000 1.110 305 N HN 0.139 nan 8.380 nan 0.000 0.436 306 K N 0.216 120.603 120.400 -0.022 0.000 2.219 306 K HA 0.409 4.728 4.320 -0.001 0.000 0.258 306 K C -0.232 176.391 176.600 0.038 0.000 1.008 306 K CA -0.583 55.704 56.287 0.000 0.000 0.928 306 K CB 0.459 32.955 32.500 -0.008 0.000 0.983 306 K HN 0.636 nan 8.250 nan 0.000 0.484 307 A N 2.775 125.624 122.820 0.049 0.000 2.445 307 A HA 0.192 4.512 4.320 -0.001 0.000 0.242 307 A C -0.448 177.198 177.584 0.103 0.000 1.075 307 A CA 0.027 52.097 52.037 0.055 0.000 0.777 307 A CB -0.009 18.990 19.000 -0.002 0.000 1.013 307 A HN 0.905 nan 8.150 nan 0.000 0.493 308 H N -0.576 118.322 119.070 -0.286 0.000 2.943 308 H HA 0.552 5.107 4.556 -0.001 0.000 0.323 308 H C -0.606 174.585 175.328 -0.229 0.000 1.296 308 H CA -1.029 54.888 56.048 -0.219 0.000 1.155 308 H CB 1.061 30.712 29.762 -0.185 0.000 1.882 308 H HN 0.540 nan 8.280 nan 0.000 0.553 309 K N -0.563 119.834 120.400 -0.004 0.000 2.399 309 K HA 0.108 4.427 4.320 -0.001 0.000 0.196 309 K C 0.303 177.092 176.600 0.316 0.000 1.117 309 K CA 0.015 56.394 56.287 0.153 0.000 0.965 309 K CB 0.974 33.576 32.500 0.170 0.000 0.983 309 K HN 0.521 nan 8.250 nan 0.000 0.531 310 E N 0.589 120.952 120.200 0.272 0.000 2.354 310 E HA 0.116 4.466 4.350 -0.001 0.000 0.269 310 E C -1.430 175.476 176.600 0.511 0.000 1.036 310 E CA -0.306 56.296 56.400 0.337 0.000 0.876 310 E CB 0.555 30.394 29.700 0.232 0.000 1.009 310 E HN -0.142 nan 8.360 nan 0.000 0.416 311 F N 3.157 123.293 119.950 0.309 0.000 2.507 311 F HA 0.637 5.164 4.527 -0.001 0.000 0.328 311 F C 0.041 175.881 175.800 0.066 0.000 1.136 311 F CA 0.251 58.403 58.000 0.254 0.000 0.930 311 F CB 1.386 40.590 39.000 0.341 0.000 1.166 311 F HN 0.574 nan 8.300 nan 0.000 0.436 312 G N 5.453 113.972 108.800 -0.469 0.000 2.320 312 G HA2 0.241 4.201 3.960 -0.001 0.000 0.274 312 G HA3 0.241 4.201 3.960 -0.001 0.000 0.274 312 G C -3.351 171.378 174.900 -0.285 0.000 1.324 312 G CA -0.810 43.927 45.100 -0.605 0.000 0.957 312 G HN 0.489 nan 8.290 nan 0.000 0.481 313 P HA 0.630 nan 4.420 nan 0.000 0.288 313 P C -0.845 176.305 177.300 -0.250 0.000 1.267 313 P CA -0.469 62.526 63.100 -0.175 0.000 0.815 313 P CB 0.701 32.385 31.700 -0.027 0.000 0.989 314 F N 2.050 121.890 119.950 -0.184 0.000 2.495 314 F HA 0.060 4.586 4.527 -0.001 0.000 0.365 314 F C 1.459 177.130 175.800 -0.214 0.000 1.090 314 F CA 0.021 57.846 58.000 -0.292 0.000 1.235 314 F CB 0.249 39.073 39.000 -0.293 0.000 1.119 314 F HN 0.364 nan 8.300 nan 0.000 0.562 315 Y N 1.089 121.369 120.300 -0.034 0.000 2.571 315 Y HA 0.510 5.060 4.550 -0.001 0.000 0.275 315 Y C 1.230 177.042 175.900 -0.146 0.000 1.179 315 Y CA -0.864 57.174 58.100 -0.102 0.000 1.242 315 Y CB -0.885 37.490 38.460 -0.142 0.000 1.126 315 Y HN 0.759 nan 8.280 nan 0.000 0.524 316 G N 1.439 110.156 108.800 -0.139 0.000 2.698 316 G HA2 -0.411 3.549 3.960 -0.001 0.000 0.337 316 G HA3 -0.411 3.549 3.960 -0.001 0.000 0.337 316 G C 0.741 175.586 174.900 -0.092 0.000 1.286 316 G CA 1.618 46.663 45.100 -0.092 0.000 1.000 316 G HN 1.036 nan 8.290 nan 0.000 0.547 317 S N -1.349 114.402 115.700 0.085 0.000 3.812 317 S HA -0.164 4.305 4.470 -0.001 0.000 0.341 317 S C 0.456 175.344 174.600 0.479 0.000 1.057 317 S CA 1.053 59.386 58.200 0.222 0.000 1.015 317 S CB -1.776 61.524 63.200 0.166 0.000 0.893 317 S HN 1.683 nan 8.310 nan 0.000 0.476 318 S N 1.170 117.098 115.700 0.381 0.000 2.572 318 S HA 0.598 5.068 4.470 -0.001 0.000 0.279 318 S C -0.007 174.865 174.600 0.453 0.000 1.341 318 S CA 0.020 58.472 58.200 0.419 0.000 1.043 318 S CB 0.333 63.691 63.200 0.264 0.000 0.887 318 S HN 0.731 nan 8.310 nan 0.000 0.516 319 Y N -1.608 118.875 120.300 0.305 0.000 2.764 319 Y HA 0.773 5.323 4.550 -0.001 0.000 0.331 319 Y C -1.526 174.479 175.900 0.175 0.000 1.280 319 Y CA -1.424 56.803 58.100 0.212 0.000 1.065 319 Y CB 0.642 39.220 38.460 0.195 0.000 1.319 319 Y HN 0.287 nan 8.280 nan 0.000 0.453 320 V N 1.422 121.578 119.914 0.403 0.000 2.604 320 V HA 0.864 4.983 4.120 -0.001 0.000 0.305 320 V C -0.446 175.862 176.094 0.355 0.000 1.043 320 V CA -0.523 61.946 62.300 0.282 0.000 0.888 320 V CB 1.365 33.364 31.823 0.293 0.000 0.995 320 V HN 1.097 nan 8.190 nan 0.000 0.429 321 A N 3.388 126.304 122.820 0.159 0.000 2.304 321 A HA 0.924 5.243 4.320 -0.001 0.000 0.323 321 A C 0.074 177.499 177.584 -0.266 0.000 1.195 321 A CA -0.225 51.835 52.037 0.038 0.000 0.826 321 A CB 1.159 20.186 19.000 0.044 0.000 1.184 321 A HN 1.303 nan 8.150 nan 0.000 0.496 322 A N 3.651 126.184 122.820 -0.479 0.000 2.295 322 A HA 0.786 5.106 4.320 -0.001 0.000 0.318 322 A C -1.560 175.669 177.584 -0.592 0.000 1.134 322 A CA -1.807 49.669 52.037 -0.935 0.000 0.827 322 A CB 0.504 18.896 19.000 -1.014 0.000 1.136 322 A HN 0.565 nan 8.150 nan 0.000 0.493 323 P HA -0.152 nan 4.420 nan 0.000 0.222 323 P C 0.396 177.666 177.300 -0.050 0.000 1.147 323 P CA 1.471 64.390 63.100 -0.301 0.000 0.790 323 P CB 0.065 31.610 31.700 -0.258 0.000 0.780 324 D N -1.564 118.831 120.400 -0.008 0.000 2.339 324 D HA 0.055 4.694 4.640 -0.001 0.000 0.217 324 D C 1.378 177.835 176.300 0.260 0.000 1.050 324 D CA 0.693 54.864 54.000 0.285 0.000 0.856 324 D CB -0.295 40.612 40.800 0.178 0.000 0.922 324 D HN 0.240 nan 8.370 nan 0.000 0.518 325 G N 0.687 109.516 108.800 0.048 0.000 2.213 325 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.226 325 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.226 325 G C 0.414 175.342 174.900 0.047 0.000 0.992 325 G CA 0.259 45.369 45.100 0.016 0.000 0.632 325 G HN 0.693 nan 8.290 nan 0.000 0.511 326 S N -0.059 115.699 115.700 0.098 0.000 2.632 326 S HA 0.814 5.283 4.470 -0.001 0.000 0.267 326 S C 0.100 174.843 174.600 0.238 0.000 1.276 326 S CA 0.418 58.742 58.200 0.207 0.000 0.998 326 S CB 1.688 65.090 63.200 0.336 0.000 0.953 326 S HN 1.471 nan 8.310 nan 0.000 0.547 327 R N -0.800 119.904 120.500 0.340 0.000 2.680 327 R HA 0.547 4.886 4.340 -0.001 0.000 0.269 327 R C -1.326 175.151 176.300 0.295 0.000 1.026 327 R CA -0.780 55.547 56.100 0.378 0.000 0.889 327 R CB 0.500 30.906 30.300 0.176 0.000 1.241 327 R HN 0.484 nan 8.270 nan 0.000 0.463 328 T N 3.701 118.432 114.554 0.295 0.000 2.919 328 T HA 0.233 4.582 4.350 -0.001 0.000 0.302 328 T C -2.187 172.381 174.700 -0.219 0.000 1.031 328 T CA -0.739 61.267 62.100 -0.156 0.000 1.127 328 T CB 0.761 69.595 68.868 -0.058 0.000 0.952 328 T HN 0.420 nan 8.240 nan 0.000 0.540 329 P HA 0.073 nan 4.420 nan 0.000 0.270 329 P C -0.321 176.969 177.300 -0.017 0.000 1.221 329 P CA -0.077 62.823 63.100 -0.334 0.000 0.788 329 P CB 0.387 31.847 31.700 -0.400 0.000 0.904 330 S N 0.168 115.954 115.700 0.143 0.000 2.617 330 S HA 0.305 4.774 4.470 -0.001 0.000 0.269 330 S C 0.598 175.333 174.600 0.225 0.000 1.292 330 S CA -0.565 57.796 58.200 0.269 0.000 1.010 330 S CB 0.003 63.394 63.200 0.318 0.000 0.944 330 S HN 0.212 nan 8.310 nan 0.000 0.536 331 L N 1.106 122.480 121.223 0.252 0.000 2.505 331 L HA 0.298 4.638 4.340 -0.001 0.000 0.226 331 L C 1.208 178.181 176.870 0.171 0.000 1.211 331 L CA -0.422 54.542 54.840 0.206 0.000 0.828 331 L CB 0.091 42.270 42.059 0.201 0.000 1.331 331 L HN 0.614 nan 8.230 nan 0.000 0.513 332 S N -0.579 115.206 115.700 0.142 0.000 2.576 332 S HA 0.049 4.519 4.470 -0.001 0.000 0.272 332 S C 1.050 175.716 174.600 0.110 0.000 1.352 332 S CA -0.228 58.042 58.200 0.117 0.000 1.021 332 S CB 0.558 63.819 63.200 0.103 0.000 0.887 332 S HN 0.548 nan 8.310 nan 0.000 0.542 333 R N 1.134 121.692 120.500 0.098 0.000 2.240 333 R HA 0.094 4.433 4.340 -0.001 0.000 0.203 333 R C 0.157 176.509 176.300 0.086 0.000 1.011 333 R CA 1.079 57.237 56.100 0.097 0.000 1.007 333 R CB -0.204 30.149 30.300 0.089 0.000 0.911 333 R HN 0.821 nan 8.270 nan 0.000 0.468 334 D N -0.651 119.796 120.400 0.078 0.000 2.516 334 D HA 0.064 4.703 4.640 -0.001 0.000 0.241 334 D C 0.036 176.377 176.300 0.070 0.000 1.246 334 D CA -0.231 53.811 54.000 0.070 0.000 0.808 334 D CB 0.248 41.086 40.800 0.063 0.000 1.147 334 D HN -0.117 nan 8.370 nan 0.000 0.527 335 K N 0.687 121.134 120.400 0.079 0.000 2.324 335 K HA 0.322 4.641 4.320 -0.001 0.000 0.253 335 K C -1.103 175.559 176.600 0.103 0.000 0.932 335 K CA -0.651 55.689 56.287 0.089 0.000 0.799 335 K CB 1.505 34.060 32.500 0.091 0.000 1.154 335 K HN -0.259 nan 8.250 nan 0.000 0.425 336 D N 1.109 121.575 120.400 0.110 0.000 2.478 336 D HA 0.199 4.838 4.640 -0.001 0.000 0.234 336 D C -0.015 176.392 176.300 0.179 0.000 1.154 336 D CA 1.144 55.210 54.000 0.110 0.000 0.874 336 D CB 1.014 41.876 40.800 0.104 0.000 1.198 336 D HN 0.663 nan 8.370 nan 0.000 0.455 337 G N 0.191 109.072 108.800 0.135 0.000 2.742 337 G HA2 0.480 4.440 3.960 -0.001 0.000 0.296 337 G HA3 0.480 4.440 3.960 -0.001 0.000 0.296 337 G C -1.974 173.019 174.900 0.155 0.000 1.436 337 G CA -0.745 44.481 45.100 0.210 0.000 0.928 337 G HN 0.379 nan 8.290 nan 0.000 0.520 338 L N 1.621 122.993 121.223 0.249 0.000 2.343 338 L HA 0.788 5.128 4.340 -0.001 0.000 0.278 338 L C -1.171 175.798 176.870 0.164 0.000 0.996 338 L CA -1.050 53.892 54.840 0.169 0.000 0.831 338 L CB 1.606 43.801 42.059 0.226 0.000 1.232 338 L HN 0.470 nan 8.230 nan 0.000 0.413 339 L N 6.541 127.853 121.223 0.148 0.000 2.255 339 L HA 0.587 4.926 4.340 -0.001 0.000 0.289 339 L C -1.026 175.933 176.870 0.148 0.000 1.046 339 L CA -0.053 54.895 54.840 0.180 0.000 0.816 339 L CB 1.347 43.538 42.059 0.219 0.000 1.197 339 L HN 0.446 nan 8.230 nan 0.000 0.427 340 V N 6.178 126.165 119.914 0.122 0.000 2.347 340 V HA 0.544 4.663 4.120 -0.001 0.000 0.280 340 V C -0.443 175.717 176.094 0.110 0.000 1.021 340 V CA -0.560 61.788 62.300 0.079 0.000 0.847 340 V CB 1.615 33.449 31.823 0.019 0.000 0.990 340 V HN 0.540 nan 8.190 nan 0.000 0.444 341 V N 5.269 125.262 119.914 0.130 0.000 2.638 341 V HA 0.585 4.704 4.120 -0.001 0.000 0.306 341 V C -0.531 175.627 176.094 0.106 0.000 1.052 341 V CA -0.325 62.079 62.300 0.174 0.000 0.885 341 V CB 1.964 33.975 31.823 0.313 0.000 0.999 341 V HN 0.992 nan 8.190 nan 0.000 0.424 342 E N 6.327 126.582 120.200 0.092 0.000 2.166 342 E HA 0.699 5.049 4.350 -0.001 0.000 0.275 342 E C -1.718 174.936 176.600 0.089 0.000 0.941 342 E CA -0.620 55.807 56.400 0.045 0.000 0.784 342 E CB 1.754 31.465 29.700 0.019 0.000 1.115 342 E HN 0.704 nan 8.360 nan 0.000 0.399 343 L N 1.216 122.439 121.223 0.000 0.000 2.415 343 L HA 0.575 4.914 4.340 -0.001 0.000 0.256 343 L C -0.659 176.182 176.870 -0.049 0.000 1.010 343 L CA -1.240 53.589 54.840 -0.019 0.000 0.826 343 L CB 1.645 43.443 42.059 -0.436 0.000 1.405 343 L HN 0.290 nan 8.230 nan 0.000 0.410 344 D N 1.033 121.463 120.400 0.050 0.000 2.317 344 D HA 0.336 4.975 4.640 -0.001 0.000 0.234 344 D C 0.688 177.035 176.300 0.079 0.000 1.112 344 D CA -0.155 53.882 54.000 0.061 0.000 0.840 344 D CB 1.645 42.507 40.800 0.103 0.000 1.078 344 D HN 0.698 nan 8.370 nan 0.000 0.486 345 L N 3.412 124.653 121.223 0.031 0.000 2.353 345 L HA -0.147 4.193 4.340 -0.001 0.000 0.220 345 L C 1.637 178.601 176.870 0.157 0.000 1.133 345 L CA 0.450 55.342 54.840 0.086 0.000 0.798 345 L CB -0.235 41.855 42.059 0.051 0.000 0.922 345 L HN 0.380 nan 8.230 nan 0.000 0.445 346 N N 0.022 118.798 118.700 0.127 0.000 2.381 346 N HA -0.151 4.588 4.740 -0.001 0.000 0.182 346 N C 1.781 177.369 175.510 0.130 0.000 1.025 346 N CA 0.723 53.840 53.050 0.112 0.000 0.888 346 N CB -0.172 38.362 38.487 0.079 0.000 0.965 346 N HN 0.231 nan 8.380 nan 0.000 0.438 347 L N 1.040 122.372 121.223 0.182 0.000 2.187 347 L HA -0.124 4.215 4.340 -0.001 0.000 0.213 347 L C 1.986 178.937 176.870 0.134 0.000 1.100 347 L CA 1.153 56.091 54.840 0.163 0.000 0.765 347 L CB -0.594 41.597 42.059 0.220 0.000 0.904 347 L HN 0.119 nan 8.230 nan 0.000 0.437 348 C N -0.612 118.798 119.300 0.182 0.000 2.440 348 C HA -0.206 4.253 4.460 -0.001 0.000 0.282 348 C C 2.894 177.953 174.990 0.114 0.000 1.223 348 C CA 1.292 60.400 59.018 0.150 0.000 1.744 348 C CB -1.020 26.844 27.740 0.206 0.000 2.061 348 C HN 0.634 nan 8.230 nan 0.000 0.456 349 R N 0.662 121.226 120.500 0.106 0.000 2.091 349 R HA -0.212 4.127 4.340 -0.001 0.000 0.238 349 R C 2.207 178.548 176.300 0.068 0.000 1.136 349 R CA 1.909 58.058 56.100 0.081 0.000 0.959 349 R CB -0.468 29.873 30.300 0.069 0.000 0.856 349 R HN 0.647 nan 8.270 nan 0.000 0.437 350 Q N -0.290 119.548 119.800 0.064 0.000 2.077 350 Q HA -0.164 4.176 4.340 -0.001 0.000 0.206 350 Q C 2.174 178.204 176.000 0.050 0.000 0.989 350 Q CA 1.989 57.816 55.803 0.041 0.000 0.853 350 Q CB -0.018 28.733 28.738 0.021 0.000 0.907 350 Q HN 0.234 nan 8.270 nan 0.000 0.418 351 V N 0.790 120.751 119.914 0.079 0.000 2.453 351 V HA -0.209 3.910 4.120 -0.001 0.000 0.247 351 V C 2.033 178.217 176.094 0.150 0.000 1.048 351 V CA 1.429 63.816 62.300 0.146 0.000 1.049 351 V CB -0.296 31.665 31.823 0.230 0.000 0.672 351 V HN 0.288 nan 8.190 nan 0.000 0.457 352 K N -0.319 120.143 120.400 0.103 0.000 2.074 352 K HA -0.243 4.076 4.320 -0.001 0.000 0.209 352 K C 1.859 178.473 176.600 0.024 0.000 1.048 352 K CA 1.910 58.234 56.287 0.062 0.000 0.926 352 K CB -0.270 32.270 32.500 0.066 0.000 0.713 352 K HN 0.424 nan 8.250 nan 0.000 0.444 353 D N -0.228 120.196 120.400 0.040 0.000 2.144 353 D HA -0.128 4.512 4.640 -0.001 0.000 0.200 353 D C 1.541 177.853 176.300 0.018 0.000 0.978 353 D CA 0.828 54.843 54.000 0.026 0.000 0.833 353 D CB -0.066 40.758 40.800 0.039 0.000 0.961 353 D HN 0.099 nan 8.370 nan 0.000 0.470 354 F N -0.729 119.134 119.950 -0.144 0.000 2.147 354 F HA -0.012 4.515 4.527 -0.002 0.000 0.291 354 F C 1.892 177.527 175.800 -0.275 0.000 1.093 354 F CA 0.903 58.759 58.000 -0.240 0.000 1.263 354 F CB -0.177 38.606 39.000 -0.362 0.000 1.036 354 F HN -0.050 nan 8.300 nan 0.000 0.481 355 W N 1.054 122.088 121.300 -0.442 0.000 2.576 355 W HA 0.251 4.911 4.660 -0.000 0.000 0.270 355 W C 1.698 177.779 176.519 -0.731 0.000 1.255 355 W CA 1.579 58.436 57.345 -0.814 0.000 1.314 355 W CB -1.116 27.634 29.460 -1.185 0.000 1.101 355 W HN 0.300 nan 8.180 nan 0.000 0.595 356 G N 0.848 109.488 108.800 -0.267 0.000 2.305 356 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.287 356 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.287 356 G C 0.599 175.461 174.900 -0.062 0.000 1.036 356 G CA 0.310 45.325 45.100 -0.140 0.000 0.887 356 G HN 0.319 nan 8.290 nan 0.000 0.505 357 F N -0.401 119.564 119.950 0.025 0.000 2.171 357 F HA -0.123 4.404 4.527 -0.001 0.000 0.300 357 F C 2.846 178.619 175.800 -0.045 0.000 1.090 357 F CA 1.254 59.230 58.000 -0.040 0.000 1.293 357 F CB -0.118 38.826 39.000 -0.094 0.000 1.013 357 F HN 0.176 nan 8.300 nan 0.000 0.486 358 R N 0.055 120.642 120.500 0.145 0.000 2.119 358 R HA -0.068 4.272 4.340 -0.001 0.000 0.222 358 R C 2.095 178.424 176.300 0.048 0.000 1.088 358 R CA 0.773 56.917 56.100 0.072 0.000 0.984 358 R CB -0.966 29.368 30.300 0.056 0.000 0.884 358 R HN 0.387 nan 8.270 nan 0.000 0.447 359 M N 1.507 121.133 119.600 0.042 0.000 2.296 359 M HA -0.099 4.380 4.480 -0.001 0.000 0.265 359 M C 0.812 177.131 176.300 0.032 0.000 1.064 359 M CA 1.925 57.240 55.300 0.025 0.000 1.109 359 M CB -0.008 32.596 32.600 0.008 0.000 1.396 359 M HN 0.099 nan 8.290 nan 0.000 0.430 360 T N -3.348 111.237 114.554 0.052 0.000 3.129 360 T HA 0.202 4.551 4.350 -0.001 0.000 0.267 360 T C 1.106 175.847 174.700 0.068 0.000 1.018 360 T CA -0.363 61.771 62.100 0.057 0.000 0.903 360 T CB 0.189 69.097 68.868 0.067 0.000 1.067 360 T HN 0.463 nan 8.240 nan 0.000 0.549 361 Q N 1.481 121.313 119.800 0.054 0.000 2.167 361 Q HA 0.126 4.466 4.340 -0.001 0.000 0.202 361 Q C 0.346 176.427 176.000 0.134 0.000 0.970 361 Q CA 0.374 56.198 55.803 0.036 0.000 0.855 361 Q CB -0.159 28.569 28.738 -0.017 0.000 0.911 361 Q HN 0.520 nan 8.270 nan 0.000 0.438 362 R N -0.759 119.809 120.500 0.113 0.000 3.333 362 R HA -0.191 4.149 4.340 -0.001 0.000 0.256 362 R C 0.709 177.113 176.300 0.173 0.000 1.010 362 R CA 0.168 56.337 56.100 0.115 0.000 0.680 362 R CB -2.482 27.876 30.300 0.097 0.000 1.102 362 R HN 0.114 nan 8.270 nan 0.000 0.440 363 V N -0.101 119.874 119.914 0.102 0.000 2.332 363 V HA -0.219 3.900 4.120 -0.001 0.000 0.248 363 V C -0.448 175.650 176.094 0.007 0.000 1.055 363 V CA 2.251 64.587 62.300 0.060 0.000 1.038 363 V CB -0.831 30.984 31.823 -0.013 0.000 0.651 363 V HN 0.327 nan 8.190 nan 0.000 0.450 364 P HA -0.193 nan 4.420 nan 0.000 0.216 364 P C 1.932 179.178 177.300 -0.089 0.000 1.153 364 P CA 1.377 64.449 63.100 -0.048 0.000 0.858 364 P CB -0.117 31.559 31.700 -0.040 0.000 0.789 365 L N -1.719 119.420 121.223 -0.139 0.000 2.046 365 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 365 L C 2.153 178.806 176.870 -0.362 0.000 1.077 365 L CA 1.897 56.572 54.840 -0.275 0.000 0.747 365 L CB -1.449 40.362 42.059 -0.413 0.000 0.896 365 L HN -0.052 nan 8.230 nan 0.000 0.432 366 Y N -0.421 119.731 120.300 -0.246 0.000 2.395 366 Y HA 0.111 4.660 4.550 -0.001 0.000 0.293 366 Y C 2.525 178.073 175.900 -0.587 0.000 1.123 366 Y CA 0.786 58.592 58.100 -0.490 0.000 1.227 366 Y CB -0.787 37.270 38.460 -0.673 0.000 1.012 366 Y HN 0.300 nan 8.280 nan 0.000 0.552 367 A N 0.072 122.766 122.820 -0.210 0.000 1.902 367 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 367 A C 2.180 179.735 177.584 -0.049 0.000 1.181 367 A CA 1.748 53.707 52.037 -0.130 0.000 0.623 367 A CB -0.346 18.608 19.000 -0.077 0.000 0.818 367 A HN 0.277 nan 8.150 nan 0.000 0.443 368 E N 0.123 120.287 120.200 -0.060 0.000 2.046 368 E HA -0.065 4.285 4.350 -0.001 0.000 0.190 368 E C 2.379 178.988 176.600 0.015 0.000 0.982 368 E CA 1.250 57.637 56.400 -0.023 0.000 0.800 368 E CB -0.237 29.438 29.700 -0.042 0.000 0.756 368 E HN 0.543 nan 8.360 nan 0.000 0.449 369 S N 0.244 115.948 115.700 0.006 0.000 2.382 369 S HA -0.049 4.421 4.470 -0.001 0.000 0.228 369 S C 1.860 176.599 174.600 0.232 0.000 1.027 369 S CA 0.770 59.027 58.200 0.094 0.000 0.991 369 S CB -0.355 62.888 63.200 0.072 0.000 0.823 369 S HN 0.289 nan 8.310 nan 0.000 0.469 370 F N 1.628 121.554 119.950 -0.041 0.000 2.206 370 F HA -0.032 4.494 4.527 -0.001 0.000 0.298 370 F C 2.550 178.282 175.800 -0.113 0.000 1.090 370 F CA 0.634 58.589 58.000 -0.076 0.000 1.323 370 F CB -0.063 38.921 39.000 -0.027 0.000 1.028 370 F HN 0.144 nan 8.300 nan 0.000 0.492 371 K N 0.783 121.262 120.400 0.132 0.000 2.026 371 K HA -0.194 4.126 4.320 -0.001 0.000 0.208 371 K C 2.076 178.665 176.600 -0.019 0.000 1.048 371 K CA 1.147 57.457 56.287 0.038 0.000 0.929 371 K CB 0.027 32.549 32.500 0.037 0.000 0.713 371 K HN -0.024 nan 8.250 nan 0.000 0.439 372 K N 0.557 120.951 120.400 -0.011 0.000 2.032 372 K HA -0.115 4.204 4.320 -0.001 0.000 0.209 372 K C 2.102 178.580 176.600 -0.203 0.000 1.048 372 K CA 1.513 57.795 56.287 -0.009 0.000 0.927 372 K CB -0.630 31.916 32.500 0.076 0.000 0.712 372 K HN 0.290 nan 8.250 nan 0.000 0.441 373 A N 1.339 123.858 122.820 -0.501 0.000 1.972 373 A HA -0.144 4.176 4.320 -0.001 0.000 0.219 373 A C 2.214 179.367 177.584 -0.718 0.000 1.169 373 A CA 2.211 53.497 52.037 -1.252 0.000 0.635 373 A CB -0.523 17.931 19.000 -0.911 0.000 0.810 373 A HN 0.443 nan 8.150 nan 0.000 0.446 374 S N -0.278 115.213 115.700 -0.348 0.000 2.496 374 S HA 0.046 4.516 4.470 -0.001 0.000 0.224 374 S C 0.561 175.054 174.600 -0.177 0.000 0.996 374 S CA -0.014 58.054 58.200 -0.221 0.000 0.927 374 S CB -0.219 62.898 63.200 -0.140 0.000 0.774 374 S HN 0.643 nan 8.310 nan 0.000 0.524 375 E N 0.735 120.866 120.200 -0.115 0.000 2.392 375 E HA 0.158 4.507 4.350 -0.001 0.000 0.259 375 E C 0.638 177.232 176.600 -0.010 0.000 1.108 375 E CA -0.435 55.941 56.400 -0.040 0.000 0.916 375 E CB 0.314 30.044 29.700 0.049 0.000 0.989 375 E HN 0.318 nan 8.360 nan 0.000 0.432 376 H N 1.408 120.523 119.070 0.075 0.000 2.357 376 H HA -0.058 4.498 4.556 -0.001 0.000 0.301 376 H C 1.769 177.158 175.328 0.102 0.000 1.082 376 H CA 1.466 57.561 56.048 0.079 0.000 1.342 376 H CB -0.084 29.709 29.762 0.052 0.000 1.389 376 H HN 0.683 nan 8.280 nan 0.000 0.511 377 G N 0.458 109.388 108.800 0.217 0.000 3.155 377 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.213 377 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.213 377 G C 0.105 175.099 174.900 0.158 0.000 1.196 377 G CA -0.475 44.716 45.100 0.152 0.000 0.846 377 G HN 0.116 nan 8.290 nan 0.000 0.516 378 F N 1.807 121.779 119.950 0.036 0.000 2.571 378 F HA 0.289 4.816 4.527 -0.001 0.000 0.390 378 F C 0.448 176.260 175.800 0.019 0.000 1.043 378 F CA -0.628 57.384 58.000 0.020 0.000 1.164 378 F CB 0.409 39.412 39.000 0.004 0.000 1.049 378 F HN -0.112 nan 8.300 nan 0.000 0.552 379 K N 8.665 128.780 120.400 -0.474 0.000 2.389 379 K HA 0.325 4.645 4.320 -0.001 0.000 0.261 379 K C -2.257 173.853 176.600 -0.817 0.000 1.014 379 K CA -1.817 54.145 56.287 -0.541 0.000 0.920 379 K CB 0.760 33.129 32.500 -0.219 0.000 1.149 379 K HN 0.421 nan 8.250 nan 0.000 0.444 380 P HA -0.115 nan 4.420 nan 0.000 0.268 380 P C -0.618 176.551 177.300 -0.218 0.000 1.208 380 P CA -0.151 62.576 63.100 -0.622 0.000 0.777 380 P CB 0.645 32.137 31.700 -0.346 0.000 0.875 381 Q N 1.747 121.519 119.800 -0.048 0.000 3.026 381 Q HA 0.222 4.562 4.340 -0.001 0.000 0.258 381 Q C -0.543 175.450 176.000 -0.011 0.000 1.388 381 Q CA -0.181 55.617 55.803 -0.008 0.000 1.000 381 Q CB -0.763 28.002 28.738 0.045 0.000 1.634 381 Q HN 0.425 nan 8.270 nan 0.000 0.571 382 I N 3.253 123.801 120.570 -0.037 0.000 2.336 382 I HA 0.292 4.462 4.170 -0.001 0.000 0.292 382 I C -0.257 175.847 176.117 -0.022 0.000 0.991 382 I CA -0.560 60.724 61.300 -0.027 0.000 1.227 382 I CB 1.455 39.431 38.000 -0.041 0.000 1.366 382 I HN 0.350 nan 8.210 nan 0.000 0.466 383 I N 7.252 127.814 120.570 -0.012 0.000 2.304 383 I HA 0.306 4.476 4.170 -0.001 0.000 0.291 383 I C 0.115 176.226 176.117 -0.010 0.000 1.018 383 I CA -0.519 60.774 61.300 -0.011 0.000 1.260 383 I CB 0.717 38.714 38.000 -0.006 0.000 1.390 383 I HN 0.487 nan 8.210 nan 0.000 0.475 384 K N 4.523 124.915 120.400 -0.012 0.000 2.106 384 K HA 0.358 4.678 4.320 -0.001 0.000 0.246 384 K C -0.232 176.363 176.600 -0.008 0.000 0.987 384 K CA -0.781 55.499 56.287 -0.011 0.000 0.904 384 K CB 1.283 33.775 32.500 -0.013 0.000 1.071 384 K HN 0.492 nan 8.250 nan 0.000 0.453 385 E N 0.966 121.162 120.200 -0.007 0.000 2.289 385 E HA 0.025 4.375 4.350 -0.001 0.000 0.278 385 E C -0.525 176.071 176.600 -0.006 0.000 1.032 385 E CA -0.047 56.349 56.400 -0.006 0.000 0.854 385 E CB 1.242 30.939 29.700 -0.005 0.000 1.046 385 E HN 0.389 nan 8.360 nan 0.000 0.409 386 T N 0.000 114.551 114.554 -0.006 0.000 3.816 386 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 386 T CA 0.000 62.097 62.100 -0.006 0.000 1.349 386 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 386 T HN 0.000 nan 8.240 nan 0.000 0.658