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 2e87_1_A DATA FIRST_RESID 2 DATA SEQUENCE RNPFERXPTV LTADELIDKA FRRAEKAASS FKPRGNKVKK ARLREELRVR DATA SEQUENCE TVSNVVRDNL RKVLERTPGL STLPKFYQEL VDVLVDRDTF HKAXAGIDWA DATA SEQUENCE IRIIRELEER YVERIRYSND PNEIAELRRQ FYGRVASVLR DIDDRLRYLN DATA SEQUENCE KAREVLKDLP VVDLEIPTVV IAGHPNVGKS TLLKALTTAK PEIASYPFTT DATA SEQUENCE RGINVGQFED GYFRYQIIDT PGLLDRPISE RNEIEKQAIL ALRYLGNLII DATA SEQUENCE YIFDPSEHCG FPLEEQIHLF EEVHGEFKDL PFLVVINKID VADEENIKRL DATA SEQUENCE EKFVKEKGLN PIKISALKGT GIDLVKEEII KTLRPLAEKV AREKIERELR DATA SEQUENCE RYRSY 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.333 176.300 0.055 0.000 0.893 2 R CA 0.000 56.137 56.100 0.061 0.000 0.921 2 R CB 0.000 30.316 30.300 0.026 0.000 0.687 3 N N 0.913 119.617 118.700 0.006 0.000 2.426 3 N HA 0.249 4.987 4.740 -0.003 0.000 0.257 3 N C -1.934 173.518 175.510 -0.097 0.000 1.002 3 N CA -1.941 51.080 53.050 -0.049 0.000 0.942 3 N CB 1.561 40.044 38.487 -0.006 0.000 1.112 3 N HN 0.349 nan 8.380 nan 0.000 0.499 4 P HA -0.060 nan 4.420 nan 0.000 0.220 4 P C 0.326 177.321 177.300 -0.509 0.000 1.144 4 P CA 1.230 64.099 63.100 -0.385 0.000 0.800 4 P CB 0.040 31.389 31.700 -0.585 0.000 0.772 5 F N -0.693 119.164 119.950 -0.156 0.000 2.727 5 F HA 0.094 4.618 4.527 -0.004 0.000 0.302 5 F C 2.017 177.774 175.800 -0.070 0.000 1.097 5 F CA -0.065 57.871 58.000 -0.106 0.000 1.330 5 F CB -0.802 38.118 39.000 -0.133 0.000 1.084 5 F HN -0.036 nan 8.300 nan 0.000 0.578 6 E N 0.563 120.791 120.200 0.047 0.000 2.233 6 E HA -0.187 4.161 4.350 -0.003 0.000 0.199 6 E C 1.167 177.778 176.600 0.019 0.000 1.004 6 E CA 1.001 57.418 56.400 0.028 0.000 0.819 6 E CB -0.081 29.622 29.700 0.005 0.000 0.738 6 E HN 0.190 nan 8.360 nan 0.000 0.478 10 T N 0.508 115.062 114.554 -0.000 0.000 2.870 10 T HA 0.295 4.643 4.350 -0.003 0.000 0.300 10 T C 0.370 175.062 174.700 -0.015 0.000 0.989 10 T CA -0.054 62.039 62.100 -0.011 0.000 1.139 10 T CB 0.372 69.232 68.868 -0.014 0.000 0.920 10 T HN 0.235 nan 8.240 nan 0.000 0.537 11 V N 5.913 125.814 119.914 -0.022 0.000 2.432 11 V HA 0.242 4.360 4.120 -0.003 0.000 0.271 11 V C 0.632 176.708 176.094 -0.029 0.000 1.046 11 V CA -0.651 61.634 62.300 -0.026 0.000 0.945 11 V CB 0.710 32.513 31.823 -0.034 0.000 0.992 11 V HN 0.709 nan 8.190 nan 0.000 0.471 12 L N 4.700 125.905 121.223 -0.031 0.000 2.439 12 L HA 0.265 4.603 4.340 -0.003 0.000 0.269 12 L C 1.142 177.988 176.870 -0.040 0.000 1.179 12 L CA -0.071 54.747 54.840 -0.037 0.000 0.828 12 L CB 1.154 43.186 42.059 -0.044 0.000 1.106 12 L HN 0.829 nan 8.230 nan 0.000 0.467 13 T N -0.734 113.795 114.554 -0.042 0.000 2.828 13 T HA 0.288 4.636 4.350 -0.003 0.000 0.290 13 T C 1.221 175.887 174.700 -0.058 0.000 1.019 13 T CA -0.171 61.904 62.100 -0.041 0.000 1.031 13 T CB 1.452 70.297 68.868 -0.037 0.000 1.001 13 T HN 0.659 nan 8.240 nan 0.000 0.531 14 A N 1.360 124.147 122.820 -0.054 0.000 1.892 14 A HA -0.168 4.150 4.320 -0.003 0.000 0.218 14 A C 2.070 179.585 177.584 -0.114 0.000 1.188 14 A CA 2.058 54.049 52.037 -0.076 0.000 0.631 14 A CB -1.151 17.815 19.000 -0.057 0.000 0.822 14 A HN 0.932 nan 8.150 nan 0.000 0.447 15 D N -0.390 119.952 120.400 -0.097 0.000 2.117 15 D HA -0.137 4.501 4.640 -0.003 0.000 0.197 15 D C 1.945 178.166 176.300 -0.132 0.000 0.987 15 D CA 1.598 55.529 54.000 -0.116 0.000 0.829 15 D CB -0.473 40.281 40.800 -0.076 0.000 0.961 15 D HN 0.702 nan 8.370 nan 0.000 0.460 16 E N 0.344 120.485 120.200 -0.099 0.000 2.110 16 E HA -0.085 4.263 4.350 -0.003 0.000 0.193 16 E C 2.291 178.821 176.600 -0.117 0.000 0.988 16 E CA 0.217 56.563 56.400 -0.090 0.000 0.804 16 E CB 0.021 29.683 29.700 -0.062 0.000 0.745 16 E HN 0.231 nan 8.360 nan 0.000 0.458 17 L N 0.753 121.898 121.223 -0.130 0.000 2.072 17 L HA -0.134 4.204 4.340 -0.003 0.000 0.205 17 L C 2.323 179.050 176.870 -0.238 0.000 1.079 17 L CA 0.932 55.685 54.840 -0.146 0.000 0.752 17 L CB -0.136 41.849 42.059 -0.125 0.000 0.906 17 L HN 0.202 nan 8.230 nan 0.000 0.436 18 I N -0.060 120.311 120.570 -0.332 0.000 2.127 18 I HA -0.348 3.819 4.170 -0.003 0.000 0.241 18 I C 2.057 177.764 176.117 -0.683 0.000 1.075 18 I CA 1.524 62.437 61.300 -0.644 0.000 1.334 18 I CB -0.370 37.243 38.000 -0.645 0.000 1.040 18 I HN 0.258 nan 8.210 nan 0.000 0.405 19 D N 0.723 120.898 120.400 -0.376 0.000 2.123 19 D HA -0.214 4.424 4.640 -0.003 0.000 0.196 19 D C 2.080 178.316 176.300 -0.108 0.000 0.992 19 D CA 1.195 55.076 54.000 -0.198 0.000 0.833 19 D CB -0.225 40.512 40.800 -0.105 0.000 0.954 19 D HN 0.228 nan 8.370 nan 0.000 0.455 20 K N 0.395 120.728 120.400 -0.111 0.000 2.026 20 K HA -0.122 4.196 4.320 -0.003 0.000 0.208 20 K C 2.012 178.592 176.600 -0.033 0.000 1.048 20 K CA 1.377 57.630 56.287 -0.056 0.000 0.929 20 K CB -0.093 32.371 32.500 -0.060 0.000 0.713 20 K HN 0.063 nan 8.250 nan 0.000 0.439 21 A N 0.732 123.504 122.820 -0.080 0.000 1.877 21 A HA -0.110 4.208 4.320 -0.003 0.000 0.216 21 A C 2.054 179.724 177.584 0.143 0.000 1.186 21 A CA 1.296 53.325 52.037 -0.015 0.000 0.620 21 A CB -0.859 18.091 19.000 -0.082 0.000 0.822 21 A HN 0.410 nan 8.150 nan 0.000 0.443 22 F N -0.956 118.925 119.950 -0.115 0.000 2.146 22 F HA -0.149 4.376 4.527 -0.004 0.000 0.298 22 F C 2.743 178.555 175.800 0.021 0.000 1.096 22 F CA 1.087 59.049 58.000 -0.063 0.000 1.275 22 F CB -0.192 38.799 39.000 -0.015 0.000 1.008 22 F HN 0.182 nan 8.300 nan 0.000 0.480 23 R N 0.705 121.329 120.500 0.207 0.000 2.083 23 R HA -0.219 4.119 4.340 -0.003 0.000 0.237 23 R C 2.275 178.633 176.300 0.095 0.000 1.137 23 R CA 1.636 57.810 56.100 0.124 0.000 0.951 23 R CB -0.264 30.078 30.300 0.072 0.000 0.851 23 R HN 0.065 nan 8.270 nan 0.000 0.434 24 R N -0.053 120.494 120.500 0.079 0.000 2.148 24 R HA -0.024 4.314 4.340 -0.003 0.000 0.227 24 R C 1.890 178.229 176.300 0.064 0.000 1.103 24 R CA 1.487 57.620 56.100 0.056 0.000 0.983 24 R CB -0.219 30.103 30.300 0.036 0.000 0.874 24 R HN 0.297 nan 8.270 nan 0.000 0.451 25 A N 0.084 122.961 122.820 0.095 0.000 1.929 25 A HA -0.127 4.191 4.320 -0.003 0.000 0.216 25 A C 2.028 179.667 177.584 0.092 0.000 1.176 25 A CA 1.357 53.453 52.037 0.098 0.000 0.628 25 A CB -0.486 18.608 19.000 0.158 0.000 0.816 25 A HN 0.533 nan 8.150 nan 0.000 0.444 26 E N 0.165 120.430 120.200 0.108 0.000 2.051 26 E HA -0.258 4.090 4.350 -0.003 0.000 0.192 26 E C 2.056 178.695 176.600 0.064 0.000 0.991 26 E CA 1.607 58.057 56.400 0.084 0.000 0.799 26 E CB -0.167 29.589 29.700 0.093 0.000 0.748 26 E HN 0.595 nan 8.360 nan 0.000 0.449 27 K N 0.026 120.463 120.400 0.060 0.000 2.026 27 K HA -0.152 4.166 4.320 -0.003 0.000 0.208 27 K C 2.024 178.654 176.600 0.050 0.000 1.048 27 K CA 1.333 57.650 56.287 0.050 0.000 0.929 27 K CB -0.228 32.298 32.500 0.044 0.000 0.713 27 K HN 0.181 nan 8.250 nan 0.000 0.439 28 A N 0.654 123.498 122.820 0.040 0.000 1.969 28 A HA -0.029 4.289 4.320 -0.003 0.000 0.218 28 A C 2.221 179.829 177.584 0.041 0.000 1.169 28 A CA 1.640 53.693 52.037 0.025 0.000 0.635 28 A CB -0.577 18.413 19.000 -0.017 0.000 0.810 28 A HN 0.489 nan 8.150 nan 0.000 0.445 29 A N 0.189 123.036 122.820 0.046 0.000 1.930 29 A HA 0.004 4.322 4.320 -0.003 0.000 0.215 29 A C 2.451 180.115 177.584 0.134 0.000 1.176 29 A CA 1.898 53.983 52.037 0.080 0.000 0.632 29 A CB -0.736 18.294 19.000 0.051 0.000 0.819 29 A HN 0.901 nan 8.150 nan 0.000 0.445 30 S N 0.201 115.957 115.700 0.093 0.000 2.436 30 S HA -0.083 4.385 4.470 -0.003 0.000 0.228 30 S C 1.688 176.341 174.600 0.089 0.000 1.014 30 S CA 1.313 59.561 58.200 0.080 0.000 0.950 30 S CB -0.602 62.630 63.200 0.054 0.000 0.784 30 S HN 0.853 nan 8.310 nan 0.000 0.504 31 S N 0.089 115.853 115.700 0.106 0.000 2.614 31 S HA 0.358 4.826 4.470 -0.003 0.000 0.230 31 S C -0.185 174.514 174.600 0.165 0.000 0.952 31 S CA -0.871 57.390 58.200 0.102 0.000 0.949 31 S CB -0.720 62.527 63.200 0.079 0.000 0.786 31 S HN 0.423 nan 8.310 nan 0.000 0.478 32 F N 3.022 122.976 119.950 0.007 0.000 2.399 32 F HA 0.572 5.097 4.527 -0.003 0.000 0.334 32 F C -0.123 175.678 175.800 0.002 0.000 1.097 32 F CA -1.350 56.653 58.000 0.005 0.000 1.076 32 F CB 1.105 40.108 39.000 0.006 0.000 1.162 32 F HN -0.135 nan 8.300 nan 0.000 0.495 33 K N 6.648 126.705 120.400 -0.571 0.000 2.459 33 K HA 0.329 4.647 4.320 -0.003 0.000 0.218 33 K C -2.423 173.729 176.600 -0.746 0.000 1.067 33 K CA -1.720 54.275 56.287 -0.487 0.000 1.045 33 K CB 0.062 32.404 32.500 -0.262 0.000 1.623 33 K HN 0.432 nan 8.250 nan 0.000 0.509 34 P HA -0.050 nan 4.420 nan 0.000 0.271 34 P C 0.958 178.088 177.300 -0.283 0.000 1.212 34 P CA -0.034 62.764 63.100 -0.502 0.000 0.788 34 P CB 0.773 32.361 31.700 -0.187 0.000 0.865 35 R N 0.858 121.259 120.500 -0.164 0.000 2.036 35 R HA 0.166 4.504 4.340 -0.003 0.000 0.216 35 R C 1.499 177.759 176.300 -0.067 0.000 1.241 35 R CA 2.157 58.197 56.100 -0.099 0.000 0.964 35 R CB -1.155 29.113 30.300 -0.052 0.000 0.828 35 R HN 0.652 nan 8.270 nan 0.000 0.468 36 G N -0.556 108.218 108.800 -0.043 0.000 2.851 36 G HA2 0.084 4.042 3.960 -0.003 0.000 0.208 36 G HA3 0.084 4.042 3.960 -0.003 0.000 0.208 36 G C -0.543 174.341 174.900 -0.028 0.000 1.894 36 G CA -0.273 44.806 45.100 -0.034 0.000 0.732 36 G HN 0.474 nan 8.290 nan 0.000 0.802 37 N N 0.998 119.685 118.700 -0.021 0.000 2.121 37 N HA -0.127 4.611 4.740 -0.003 0.000 0.260 37 N C 1.392 176.891 175.510 -0.017 0.000 1.229 37 N CA 0.412 53.451 53.050 -0.019 0.000 0.830 37 N CB 0.831 39.307 38.487 -0.017 0.000 1.073 37 N HN 0.523 nan 8.380 nan 0.000 0.465 38 K N 2.296 122.686 120.400 -0.016 0.000 2.009 38 K HA -0.124 4.194 4.320 -0.003 0.000 0.210 38 K C 1.568 178.163 176.600 -0.010 0.000 1.049 38 K CA 1.481 57.759 56.287 -0.014 0.000 0.929 38 K CB -0.175 32.317 32.500 -0.014 0.000 0.714 38 K HN 0.421 nan 8.250 nan 0.000 0.440 39 V N 1.828 121.735 119.914 -0.011 0.000 2.490 39 V HA -0.217 3.901 4.120 -0.003 0.000 0.250 39 V C 2.468 178.559 176.094 -0.004 0.000 1.061 39 V CA 1.863 64.157 62.300 -0.010 0.000 1.064 39 V CB -0.437 31.376 31.823 -0.017 0.000 0.670 39 V HN 0.420 nan 8.190 nan 0.000 0.461 40 K N 0.051 120.448 120.400 -0.005 0.000 2.097 40 K HA -0.178 4.140 4.320 -0.003 0.000 0.205 40 K C 2.225 178.837 176.600 0.021 0.000 1.050 40 K CA 1.329 57.619 56.287 0.004 0.000 0.938 40 K CB -0.046 32.452 32.500 -0.003 0.000 0.718 40 K HN 0.402 nan 8.250 nan 0.000 0.442 41 K N -0.038 120.369 120.400 0.012 0.000 2.057 41 K HA -0.087 4.231 4.320 -0.003 0.000 0.206 41 K C 2.157 178.790 176.600 0.056 0.000 1.050 41 K CA 1.162 57.462 56.287 0.022 0.000 0.935 41 K CB -0.098 32.396 32.500 -0.010 0.000 0.715 41 K HN 0.156 nan 8.250 nan 0.000 0.439 42 A N 1.674 124.513 122.820 0.032 0.000 1.898 42 A HA -0.187 4.131 4.320 -0.003 0.000 0.216 42 A C 2.119 179.724 177.584 0.036 0.000 1.181 42 A CA 1.470 53.525 52.037 0.030 0.000 0.620 42 A CB -0.474 18.531 19.000 0.007 0.000 0.819 42 A HN 0.234 nan 8.150 nan 0.000 0.442 43 R N -0.241 120.278 120.500 0.030 0.000 2.105 43 R HA -0.061 4.277 4.340 -0.003 0.000 0.239 43 R C 1.743 178.072 176.300 0.048 0.000 1.135 43 R CA 1.584 57.701 56.100 0.028 0.000 0.967 43 R CB -0.373 29.938 30.300 0.018 0.000 0.861 43 R HN 0.526 nan 8.270 nan 0.000 0.442 44 L N -0.276 121.006 121.223 0.098 0.000 2.313 44 L HA -0.013 4.325 4.340 -0.003 0.000 0.214 44 L C 2.591 179.558 176.870 0.162 0.000 1.119 44 L CA 0.726 55.663 54.840 0.163 0.000 0.809 44 L CB -0.276 41.961 42.059 0.297 0.000 0.933 44 L HN 0.189 nan 8.230 nan 0.000 0.449 45 R N -0.106 120.492 120.500 0.164 0.000 2.062 45 R HA -0.072 4.266 4.340 -0.003 0.000 0.226 45 R C 2.170 178.465 176.300 -0.008 0.000 1.125 45 R CA 0.773 56.939 56.100 0.109 0.000 0.966 45 R CB 0.014 30.399 30.300 0.141 0.000 0.861 45 R HN 0.285 nan 8.270 nan 0.000 0.433 46 E N 0.892 121.089 120.200 -0.005 0.000 2.110 46 E HA -0.198 4.150 4.350 -0.003 0.000 0.193 46 E C 1.790 178.359 176.600 -0.052 0.000 0.988 46 E CA 1.218 57.596 56.400 -0.036 0.000 0.804 46 E CB -0.008 29.674 29.700 -0.032 0.000 0.745 46 E HN 0.444 nan 8.360 nan 0.000 0.458 47 E N 0.490 120.659 120.200 -0.052 0.000 2.077 47 E HA -0.166 4.182 4.350 -0.003 0.000 0.193 47 E C 2.133 178.658 176.600 -0.124 0.000 0.989 47 E CA 0.562 56.914 56.400 -0.080 0.000 0.800 47 E CB -0.107 29.563 29.700 -0.051 0.000 0.746 47 E HN 0.038 nan 8.360 nan 0.000 0.452 48 L N 1.364 122.485 121.223 -0.170 0.000 2.046 48 L HA -0.169 4.169 4.340 -0.003 0.000 0.208 48 L C 2.096 178.884 176.870 -0.136 0.000 1.077 48 L CA 1.693 56.384 54.840 -0.248 0.000 0.747 48 L CB -0.173 41.584 42.059 -0.503 0.000 0.896 48 L HN -0.064 nan 8.230 nan 0.000 0.432 49 R N -1.117 119.342 120.500 -0.068 0.000 2.073 49 R HA -0.125 4.213 4.340 -0.003 0.000 0.234 49 R C 2.160 178.509 176.300 0.082 0.000 1.134 49 R CA 1.640 57.768 56.100 0.047 0.000 0.952 49 R CB -0.761 29.602 30.300 0.105 0.000 0.850 49 R HN 0.312 nan 8.270 nan 0.000 0.433 50 V N 1.279 121.178 119.914 -0.025 0.000 2.392 50 V HA -0.267 3.851 4.120 -0.003 0.000 0.249 50 V C 2.367 178.338 176.094 -0.206 0.000 1.059 50 V CA 1.764 63.913 62.300 -0.251 0.000 1.051 50 V CB -0.486 31.014 31.823 -0.537 0.000 0.658 50 V HN 0.333 nan 8.190 nan 0.000 0.455 51 R N -0.540 119.880 120.500 -0.134 0.000 2.090 51 R HA -0.084 4.254 4.340 -0.003 0.000 0.228 51 R C 2.352 178.638 176.300 -0.023 0.000 1.110 51 R CA 1.727 57.778 56.100 -0.083 0.000 0.973 51 R CB -0.670 29.575 30.300 -0.091 0.000 0.869 51 R HN 0.508 nan 8.270 nan 0.000 0.440 52 T N 0.981 115.526 114.554 -0.015 0.000 2.777 52 T HA -0.071 4.277 4.350 -0.003 0.000 0.266 52 T C 2.070 176.797 174.700 0.045 0.000 1.040 52 T CA 1.090 63.194 62.100 0.007 0.000 1.141 52 T CB -0.158 68.711 68.868 0.002 0.000 0.868 52 T HN -0.029 nan 8.240 nan 0.000 0.444 53 V N 1.323 121.291 119.914 0.090 0.000 2.295 53 V HA -0.171 3.947 4.120 -0.003 0.000 0.246 53 V C 2.752 178.918 176.094 0.120 0.000 1.049 53 V CA 1.951 64.316 62.300 0.108 0.000 1.024 53 V CB -0.795 31.111 31.823 0.138 0.000 0.648 53 V HN 0.495 nan 8.190 nan 0.000 0.447 54 S N 0.195 116.011 115.700 0.194 0.000 2.370 54 S HA -0.248 4.220 4.470 -0.003 0.000 0.226 54 S C 1.828 176.466 174.600 0.063 0.000 1.033 54 S CA 2.359 60.662 58.200 0.171 0.000 1.011 54 S CB -0.448 62.860 63.200 0.179 0.000 0.852 54 S HN 0.703 nan 8.310 nan 0.000 0.457 55 N N 0.137 118.860 118.700 0.037 0.000 2.216 55 N HA 0.004 4.742 4.740 -0.003 0.000 0.183 55 N C 1.623 177.136 175.510 0.004 0.000 1.017 55 N CA 1.236 54.293 53.050 0.013 0.000 0.861 55 N CB -0.239 38.249 38.487 0.002 0.000 0.986 55 N HN 0.206 nan 8.380 nan 0.000 0.428 56 V N -0.113 119.805 119.914 0.006 0.000 2.358 56 V HA -0.155 3.963 4.120 -0.003 0.000 0.246 56 V C 2.099 178.181 176.094 -0.020 0.000 1.047 56 V CA 1.178 63.475 62.300 -0.006 0.000 1.035 56 V CB -0.394 31.427 31.823 -0.004 0.000 0.658 56 V HN 0.128 nan 8.190 nan 0.000 0.452 57 V N -0.163 119.736 119.914 -0.025 0.000 2.307 57 V HA -0.246 3.872 4.120 -0.003 0.000 0.245 57 V C 2.554 178.627 176.094 -0.035 0.000 1.045 57 V CA 2.120 64.392 62.300 -0.046 0.000 1.024 57 V CB -0.725 31.058 31.823 -0.066 0.000 0.651 57 V HN 0.449 nan 8.190 nan 0.000 0.449 58 R N -0.098 120.389 120.500 -0.023 0.000 2.120 58 R HA -0.141 4.197 4.340 -0.003 0.000 0.234 58 R C 2.036 178.326 176.300 -0.016 0.000 1.123 58 R CA 1.608 57.696 56.100 -0.021 0.000 0.975 58 R CB -0.362 29.930 30.300 -0.013 0.000 0.866 58 R HN 0.526 nan 8.270 nan 0.000 0.446 59 D N 0.021 120.413 120.400 -0.013 0.000 2.097 59 D HA -0.107 4.531 4.640 -0.003 0.000 0.197 59 D C 1.468 177.761 176.300 -0.012 0.000 0.984 59 D CA 1.004 54.998 54.000 -0.010 0.000 0.826 59 D CB -0.317 40.479 40.800 -0.008 0.000 0.973 59 D HN 0.201 nan 8.370 nan 0.000 0.460 60 N N 0.486 119.175 118.700 -0.018 0.000 2.106 60 N HA -0.072 4.666 4.740 -0.003 0.000 0.188 60 N C 2.162 177.661 175.510 -0.017 0.000 1.029 60 N CA 0.564 53.603 53.050 -0.019 0.000 0.848 60 N CB -0.143 38.328 38.487 -0.028 0.000 1.007 60 N HN 0.200 nan 8.380 nan 0.000 0.423 61 L N 1.002 122.213 121.223 -0.021 0.000 2.017 61 L HA -0.123 4.215 4.340 -0.003 0.000 0.208 61 L C 2.680 179.546 176.870 -0.007 0.000 1.073 61 L CA 1.021 55.852 54.840 -0.016 0.000 0.745 61 L CB -0.394 41.653 42.059 -0.020 0.000 0.894 61 L HN 0.138 nan 8.230 nan 0.000 0.432 62 R N 0.810 121.305 120.500 -0.007 0.000 2.159 62 R HA -0.223 4.115 4.340 -0.003 0.000 0.237 62 R C 2.333 178.635 176.300 0.003 0.000 1.131 62 R CA 1.525 57.624 56.100 -0.001 0.000 0.982 62 R CB -0.101 30.197 30.300 -0.003 0.000 0.868 62 R HN 0.260 nan 8.270 nan 0.000 0.453 63 K N 0.129 120.530 120.400 0.001 0.000 2.147 63 K HA -0.094 4.224 4.320 -0.003 0.000 0.205 63 K C 1.676 178.282 176.600 0.010 0.000 1.049 63 K CA 1.428 57.717 56.287 0.004 0.000 0.936 63 K CB 0.134 32.633 32.500 -0.000 0.000 0.722 63 K HN 0.077 nan 8.250 nan 0.000 0.446 64 V N 1.831 121.751 119.914 0.010 0.000 2.358 64 V HA -0.229 3.889 4.120 -0.003 0.000 0.246 64 V C 2.306 178.420 176.094 0.032 0.000 1.047 64 V CA 1.494 63.805 62.300 0.018 0.000 1.035 64 V CB -0.370 31.456 31.823 0.004 0.000 0.658 64 V HN 0.312 nan 8.190 nan 0.000 0.452 65 L N -0.327 120.911 121.223 0.026 0.000 2.141 65 L HA -0.138 4.200 4.340 -0.003 0.000 0.209 65 L C 2.519 179.412 176.870 0.038 0.000 1.094 65 L CA 1.513 56.375 54.840 0.037 0.000 0.763 65 L CB -0.599 41.477 42.059 0.029 0.000 0.908 65 L HN 0.403 nan 8.230 nan 0.000 0.437 66 E N 0.110 120.324 120.200 0.024 0.000 2.076 66 E HA -0.093 4.255 4.350 -0.003 0.000 0.190 66 E C 2.052 178.659 176.600 0.012 0.000 0.979 66 E CA 0.583 56.993 56.400 0.016 0.000 0.807 66 E CB 0.078 29.783 29.700 0.009 0.000 0.761 66 E HN 0.417 nan 8.360 nan 0.000 0.454 67 R N 0.680 121.190 120.500 0.016 0.000 2.310 67 R HA 0.091 4.429 4.340 -0.003 0.000 0.202 67 R C 0.099 176.405 176.300 0.010 0.000 0.933 67 R CA 0.370 56.474 56.100 0.007 0.000 1.054 67 R CB 0.385 30.692 30.300 0.011 0.000 0.985 67 R HN -0.037 nan 8.270 nan 0.000 0.489 68 T N 3.619 118.198 114.554 0.043 0.000 2.767 68 T HA 0.245 4.593 4.350 -0.003 0.000 0.284 68 T C -2.209 172.498 174.700 0.012 0.000 0.973 68 T CA -1.451 60.695 62.100 0.077 0.000 0.996 68 T CB 1.863 70.868 68.868 0.228 0.000 0.927 68 T HN 0.037 nan 8.240 nan 0.000 0.456 69 P HA 0.182 nan 4.420 nan 0.000 0.268 69 P C 0.320 177.607 177.300 -0.022 0.000 1.205 69 P CA -0.295 62.711 63.100 -0.158 0.000 0.771 69 P CB 0.539 32.014 31.700 -0.374 0.000 0.858 70 G N 2.634 111.451 108.800 0.029 0.000 2.365 70 G HA2 0.144 4.102 3.960 -0.003 0.000 0.249 70 G HA3 0.144 4.102 3.960 -0.003 0.000 0.249 70 G C 1.273 176.234 174.900 0.101 0.000 1.288 70 G CA -0.629 44.540 45.100 0.115 0.000 0.887 70 G HN 0.495 nan 8.290 nan 0.000 0.524 71 L N 2.455 123.785 121.223 0.178 0.000 2.079 71 L HA -0.188 4.150 4.340 -0.003 0.000 0.210 71 L C 3.106 180.032 176.870 0.094 0.000 1.081 71 L CA 1.760 56.663 54.840 0.105 0.000 0.752 71 L CB -0.502 41.577 42.059 0.033 0.000 0.896 71 L HN 0.717 nan 8.230 nan 0.000 0.433 72 S N -1.134 114.647 115.700 0.134 0.000 2.469 72 S HA -0.150 4.318 4.470 -0.003 0.000 0.238 72 S C 1.866 176.492 174.600 0.043 0.000 0.998 72 S CA 1.285 59.535 58.200 0.084 0.000 0.957 72 S CB -0.792 62.457 63.200 0.082 0.000 0.764 72 S HN 0.605 nan 8.310 nan 0.000 0.514 73 T N -0.408 114.167 114.554 0.035 0.000 3.129 73 T HA 0.361 4.709 4.350 -0.003 0.000 0.251 73 T C 0.527 175.233 174.700 0.010 0.000 1.117 73 T CA -0.342 61.765 62.100 0.012 0.000 1.034 73 T CB -0.519 68.347 68.868 -0.003 0.000 0.968 73 T HN 0.344 nan 8.240 nan 0.000 0.526 74 L N 1.472 122.709 121.223 0.022 0.000 2.399 74 L HA 0.472 4.810 4.340 -0.003 0.000 0.266 74 L C -2.299 174.617 176.870 0.076 0.000 1.114 74 L CA -2.746 52.129 54.840 0.058 0.000 0.804 74 L CB 0.760 42.864 42.059 0.075 0.000 1.146 74 L HN -0.080 nan 8.230 nan 0.000 0.451 75 P HA 0.066 nan 4.420 nan 0.000 0.269 75 P C 0.051 177.380 177.300 0.049 0.000 1.209 75 P CA -0.180 62.968 63.100 0.080 0.000 0.776 75 P CB 0.563 32.323 31.700 0.100 0.000 0.876 76 K N 1.433 121.800 120.400 -0.054 0.000 2.127 76 K HA -0.227 4.091 4.320 -0.003 0.000 0.208 76 K C 1.732 178.266 176.600 -0.109 0.000 1.047 76 K CA 1.611 57.753 56.287 -0.242 0.000 0.927 76 K CB -0.581 31.522 32.500 -0.661 0.000 0.716 76 K HN 0.444 nan 8.250 nan 0.000 0.450 77 F N 0.732 120.650 119.950 -0.054 0.000 2.095 77 F HA -0.260 4.265 4.527 -0.003 0.000 0.298 77 F C 1.935 177.756 175.800 0.036 0.000 1.104 77 F CA 1.489 59.520 58.000 0.052 0.000 1.232 77 F CB -0.361 38.606 39.000 -0.056 0.000 0.987 77 F HN -0.021 nan 8.300 nan 0.000 0.475 78 Y N 0.859 121.112 120.300 -0.078 0.000 2.314 78 Y HA -0.133 4.415 4.550 -0.004 0.000 0.293 78 Y C 2.609 178.415 175.900 -0.156 0.000 1.129 78 Y CA 1.302 59.292 58.100 -0.183 0.000 1.201 78 Y CB -1.183 37.279 38.460 0.003 0.000 0.999 78 Y HN 0.243 nan 8.280 nan 0.000 0.541 79 Q N -0.433 119.396 119.800 0.049 0.000 2.124 79 Q HA -0.236 4.102 4.340 -0.003 0.000 0.202 79 Q C 2.057 178.025 176.000 -0.053 0.000 0.977 79 Q CA 1.702 57.496 55.803 -0.015 0.000 0.850 79 Q CB -0.074 28.642 28.738 -0.037 0.000 0.901 79 Q HN 0.302 nan 8.270 nan 0.000 0.429 80 E N 0.693 120.858 120.200 -0.058 0.000 2.047 80 E HA -0.104 4.244 4.350 -0.003 0.000 0.191 80 E C 1.764 178.305 176.600 -0.098 0.000 0.987 80 E CA 0.979 57.362 56.400 -0.028 0.000 0.799 80 E CB -0.110 29.650 29.700 0.101 0.000 0.752 80 E HN 0.268 nan 8.360 nan 0.000 0.449 81 L N -0.534 120.557 121.223 -0.220 0.000 2.156 81 L HA -0.100 4.238 4.340 -0.003 0.000 0.208 81 L C 2.317 179.082 176.870 -0.175 0.000 1.095 81 L CA 0.435 55.133 54.840 -0.238 0.000 0.770 81 L CB -0.316 41.496 42.059 -0.411 0.000 0.914 81 L HN 0.070 nan 8.230 nan 0.000 0.439 82 V N 0.202 120.017 119.914 -0.165 0.000 2.343 82 V HA -0.321 3.797 4.120 -0.003 0.000 0.247 82 V C 2.299 178.279 176.094 -0.190 0.000 1.051 82 V CA 2.192 64.349 62.300 -0.237 0.000 1.036 82 V CB -0.409 31.268 31.823 -0.244 0.000 0.654 82 V HN 0.480 nan 8.190 nan 0.000 0.451 83 D N -0.150 120.177 120.400 -0.121 0.000 2.117 83 D HA -0.143 4.495 4.640 -0.003 0.000 0.197 83 D C 2.065 178.344 176.300 -0.034 0.000 0.987 83 D CA 1.387 55.347 54.000 -0.067 0.000 0.829 83 D CB -0.147 40.630 40.800 -0.038 0.000 0.961 83 D HN 0.227 nan 8.370 nan 0.000 0.460 84 V N 0.385 120.281 119.914 -0.030 0.000 2.343 84 V HA -0.194 3.924 4.120 -0.003 0.000 0.247 84 V C 2.606 178.718 176.094 0.029 0.000 1.051 84 V CA 1.223 63.541 62.300 0.031 0.000 1.036 84 V CB -0.319 31.543 31.823 0.064 0.000 0.654 84 V HN 0.296 nan 8.190 nan 0.000 0.451 85 L N -0.131 121.062 121.223 -0.051 0.000 2.131 85 L HA -0.004 4.334 4.340 -0.003 0.000 0.206 85 L C 1.874 178.708 176.870 -0.060 0.000 1.087 85 L CA 1.428 56.219 54.840 -0.081 0.000 0.767 85 L CB -0.164 41.798 42.059 -0.162 0.000 0.917 85 L HN 0.468 nan 8.230 nan 0.000 0.441 86 V N -5.779 114.104 119.914 -0.051 0.000 3.392 86 V HA 0.317 4.435 4.120 -0.003 0.000 0.294 86 V C -0.444 175.745 176.094 0.158 0.000 1.561 86 V CA -0.328 62.008 62.300 0.060 0.000 1.056 86 V CB 0.150 31.974 31.823 0.002 0.000 0.882 86 V HN 0.410 nan 8.190 nan 0.000 0.440 87 D N 1.030 121.467 120.400 0.061 0.000 4.874 87 D HA -0.192 4.446 4.640 -0.003 0.000 0.228 87 D C 1.037 177.376 176.300 0.066 0.000 1.423 87 D CA 0.857 54.890 54.000 0.055 0.000 1.130 87 D CB -0.120 40.713 40.800 0.054 0.000 0.564 87 D HN 0.403 nan 8.370 nan 0.000 0.272 88 R N 2.999 123.499 120.500 0.001 0.000 2.096 88 R HA -0.258 4.080 4.340 -0.003 0.000 0.240 88 R C 1.619 177.921 176.300 0.003 0.000 1.139 88 R CA 2.424 58.496 56.100 -0.046 0.000 0.952 88 R CB -0.269 29.989 30.300 -0.070 0.000 0.854 88 R HN 0.676 nan 8.270 nan 0.000 0.436 89 D N -1.093 119.337 120.400 0.050 0.000 2.144 89 D HA -0.103 4.535 4.640 -0.003 0.000 0.199 89 D C 1.452 177.796 176.300 0.074 0.000 0.984 89 D CA 1.809 55.862 54.000 0.088 0.000 0.834 89 D CB 0.083 40.916 40.800 0.054 0.000 0.955 89 D HN 0.202 nan 8.370 nan 0.000 0.465 90 T N -0.618 113.953 114.554 0.028 0.000 2.777 90 T HA -0.113 4.235 4.350 -0.003 0.000 0.266 90 T C 1.531 176.248 174.700 0.029 0.000 1.040 90 T CA 0.741 62.793 62.100 -0.081 0.000 1.141 90 T CB -0.501 68.224 68.868 -0.239 0.000 0.868 90 T HN 0.172 nan 8.240 nan 0.000 0.444 91 F N 1.282 121.276 119.950 0.075 0.000 2.075 91 F HA -0.117 4.409 4.527 -0.003 0.000 0.297 91 F C 2.387 178.275 175.800 0.146 0.000 1.113 91 F CA 1.505 59.613 58.000 0.179 0.000 1.218 91 F CB -0.437 38.593 39.000 0.050 0.000 0.984 91 F HN 0.322 nan 8.300 nan 0.000 0.472 92 H N -0.618 118.599 119.070 0.245 0.000 2.352 92 H HA -0.169 4.386 4.556 -0.003 0.000 0.299 92 H C 2.159 177.507 175.328 0.033 0.000 1.097 92 H CA 1.577 57.706 56.048 0.135 0.000 1.311 92 H CB 0.002 29.836 29.762 0.119 0.000 1.377 92 H HN 0.221 nan 8.280 nan 0.000 0.504 93 K N 0.540 121.021 120.400 0.135 0.000 2.103 93 K HA 0.040 4.358 4.320 -0.003 0.000 0.204 93 K C 1.233 177.824 176.600 -0.015 0.000 1.052 93 K CA 0.360 56.665 56.287 0.030 0.000 0.945 93 K CB 0.193 32.683 32.500 -0.017 0.000 0.722 93 K HN 0.152 nan 8.250 nan 0.000 0.443 97 G N 0.721 109.565 108.800 0.073 0.000 2.422 97 G HA2 -0.031 3.927 3.960 -0.003 0.000 0.218 97 G HA3 -0.031 3.927 3.960 -0.003 0.000 0.218 97 G C 1.429 176.461 174.900 0.220 0.000 1.140 97 G CA 1.426 46.601 45.100 0.126 0.000 0.775 97 G HN 0.452 nan 8.290 nan 0.000 0.545 98 I N 0.738 121.379 120.570 0.117 0.000 2.202 98 I HA -0.157 4.011 4.170 -0.003 0.000 0.242 98 I C 2.525 178.695 176.117 0.088 0.000 1.091 98 I CA 1.532 62.884 61.300 0.087 0.000 1.368 98 I CB -0.242 37.777 38.000 0.032 0.000 1.058 98 I HN 0.206 nan 8.210 nan 0.000 0.410 99 D N 0.389 120.845 120.400 0.092 0.000 2.123 99 D HA -0.283 4.355 4.640 -0.003 0.000 0.196 99 D C 2.095 178.448 176.300 0.089 0.000 0.992 99 D CA 1.483 55.527 54.000 0.073 0.000 0.833 99 D CB -0.133 40.712 40.800 0.074 0.000 0.954 99 D HN 0.454 nan 8.370 nan 0.000 0.455 100 W N 1.747 123.041 121.300 -0.010 0.000 2.355 100 W HA -0.128 4.529 4.660 -0.005 0.000 0.309 100 W C 2.413 178.927 176.519 -0.007 0.000 1.206 100 W CA 2.550 59.891 57.345 -0.008 0.000 1.284 100 W CB -0.560 28.894 29.460 -0.011 0.000 1.145 100 W HN 0.047 nan 8.180 nan 0.000 0.502 101 A N 0.564 123.322 122.820 -0.103 0.000 1.902 101 A HA -0.193 4.125 4.320 -0.003 0.000 0.217 101 A C 2.063 179.461 177.584 -0.310 0.000 1.181 101 A CA 2.060 53.881 52.037 -0.359 0.000 0.623 101 A CB -1.063 17.921 19.000 -0.025 0.000 0.818 101 A HN 0.427 nan 8.150 nan 0.000 0.443 102 I N -1.398 119.077 120.570 -0.158 0.000 2.226 102 I HA -0.264 3.904 4.170 -0.003 0.000 0.245 102 I C 2.781 178.812 176.117 -0.144 0.000 1.100 102 I CA 1.674 62.906 61.300 -0.114 0.000 1.374 102 I CB -0.288 37.679 38.000 -0.054 0.000 1.057 102 I HN 0.298 nan 8.210 nan 0.000 0.413 103 R N 0.753 121.142 120.500 -0.184 0.000 2.066 103 R HA -0.125 4.213 4.340 -0.003 0.000 0.232 103 R C 2.223 178.387 176.300 -0.227 0.000 1.131 103 R CA 1.377 57.374 56.100 -0.171 0.000 0.955 103 R CB -0.041 30.173 30.300 -0.142 0.000 0.851 103 R HN 0.194 nan 8.270 nan 0.000 0.432 104 I N 0.542 120.855 120.570 -0.428 0.000 2.361 104 I HA -0.225 3.943 4.170 -0.003 0.000 0.251 104 I C 2.179 178.174 176.117 -0.204 0.000 1.133 104 I CA 1.371 62.441 61.300 -0.383 0.000 1.413 104 I CB -0.943 36.640 38.000 -0.694 0.000 1.073 104 I HN 0.236 nan 8.210 nan 0.000 0.424 105 I N 0.590 121.039 120.570 -0.202 0.000 2.315 105 I HA -0.267 3.901 4.170 -0.003 0.000 0.248 105 I C 2.774 178.922 176.117 0.052 0.000 1.117 105 I CA 0.861 62.119 61.300 -0.069 0.000 1.404 105 I CB -0.277 37.667 38.000 -0.094 0.000 1.071 105 I HN 0.152 nan 8.210 nan 0.000 0.419 106 R N 1.401 121.899 120.500 -0.004 0.000 2.075 106 R HA -0.203 4.135 4.340 -0.003 0.000 0.232 106 R C 2.097 178.420 176.300 0.039 0.000 1.126 106 R CA 1.812 57.924 56.100 0.020 0.000 0.963 106 R CB -0.501 29.790 30.300 -0.014 0.000 0.858 106 R HN 0.389 nan 8.270 nan 0.000 0.435 107 E N -0.104 120.105 120.200 0.016 0.000 2.077 107 E HA -0.164 4.184 4.350 -0.003 0.000 0.193 107 E C 1.918 178.578 176.600 0.099 0.000 0.989 107 E CA 1.345 57.762 56.400 0.029 0.000 0.800 107 E CB -0.096 29.602 29.700 -0.004 0.000 0.746 107 E HN 0.402 nan 8.360 nan 0.000 0.452 108 L N 0.844 122.170 121.223 0.171 0.000 2.046 108 L HA -0.182 4.156 4.340 -0.003 0.000 0.208 108 L C 2.764 179.922 176.870 0.480 0.000 1.077 108 L CA 1.534 56.604 54.840 0.383 0.000 0.747 108 L CB -0.522 41.772 42.059 0.392 0.000 0.896 108 L HN 0.295 nan 8.230 nan 0.000 0.432 109 E N 0.722 121.137 120.200 0.358 0.000 2.038 109 E HA -0.330 4.018 4.350 -0.003 0.000 0.195 109 E C 2.068 178.665 176.600 -0.006 0.000 1.000 109 E CA 1.894 58.324 56.400 0.051 0.000 0.803 109 E CB -0.075 29.651 29.700 0.043 0.000 0.750 109 E HN 0.499 nan 8.360 nan 0.000 0.448 110 E N 0.293 120.508 120.200 0.025 0.000 2.085 110 E HA -0.290 4.058 4.350 -0.003 0.000 0.194 110 E C 2.280 178.870 176.600 -0.017 0.000 0.994 110 E CA 1.518 57.913 56.400 -0.007 0.000 0.801 110 E CB -0.146 29.551 29.700 -0.005 0.000 0.743 110 E HN 0.139 nan 8.360 nan 0.000 0.453 111 R N -0.592 119.911 120.500 0.006 0.000 2.073 111 R HA -0.184 4.154 4.340 -0.003 0.000 0.234 111 R C 1.993 178.187 176.300 -0.178 0.000 1.134 111 R CA 1.962 58.013 56.100 -0.082 0.000 0.952 111 R CB -0.710 29.541 30.300 -0.082 0.000 0.850 111 R HN 0.268 nan 8.270 nan 0.000 0.433 112 Y N -0.347 119.939 120.300 -0.024 0.000 2.314 112 Y HA -0.054 4.495 4.550 -0.002 0.000 0.293 112 Y C 2.251 178.088 175.900 -0.104 0.000 1.129 112 Y CA 1.182 59.248 58.100 -0.056 0.000 1.201 112 Y CB -0.070 38.339 38.460 -0.086 0.000 0.999 112 Y HN -0.097 nan 8.280 nan 0.000 0.541 113 V N 0.168 120.066 119.914 -0.027 0.000 2.343 113 V HA -0.281 3.837 4.120 -0.003 0.000 0.247 113 V C 2.435 178.519 176.094 -0.017 0.000 1.051 113 V CA 2.178 64.450 62.300 -0.047 0.000 1.036 113 V CB -0.416 31.365 31.823 -0.069 0.000 0.654 113 V HN 0.428 nan 8.190 nan 0.000 0.451 114 E N 0.335 120.517 120.200 -0.030 0.000 2.031 114 E HA -0.278 4.070 4.350 -0.003 0.000 0.193 114 E C 2.426 179.037 176.600 0.018 0.000 0.994 114 E CA 1.616 58.004 56.400 -0.021 0.000 0.800 114 E CB -0.057 29.604 29.700 -0.066 0.000 0.752 114 E HN 0.382 nan 8.360 nan 0.000 0.447 115 R N 0.375 120.861 120.500 -0.023 0.000 2.091 115 R HA -0.078 4.260 4.340 -0.003 0.000 0.238 115 R C 2.451 178.791 176.300 0.067 0.000 1.136 115 R CA 1.446 57.553 56.100 0.012 0.000 0.959 115 R CB -0.467 29.788 30.300 -0.075 0.000 0.856 115 R HN 0.307 nan 8.270 nan 0.000 0.437 116 I N -0.312 120.290 120.570 0.052 0.000 2.163 116 I HA -0.246 3.922 4.170 -0.003 0.000 0.240 116 I C 2.583 178.729 176.117 0.048 0.000 1.081 116 I CA 1.165 62.494 61.300 0.049 0.000 1.353 116 I CB -0.343 37.679 38.000 0.037 0.000 1.054 116 I HN 0.160 nan 8.210 nan 0.000 0.407 117 R N 0.410 120.943 120.500 0.055 0.000 2.139 117 R HA -0.262 4.076 4.340 -0.003 0.000 0.243 117 R C 2.028 178.389 176.300 0.102 0.000 1.145 117 R CA 1.871 58.011 56.100 0.066 0.000 0.976 117 R CB -0.325 30.015 30.300 0.066 0.000 0.866 117 R HN 0.365 nan 8.270 nan 0.000 0.449 118 Y N 0.480 120.770 120.300 -0.017 0.000 2.461 118 Y HA 0.243 4.793 4.550 -0.000 0.000 0.277 118 Y C 0.268 176.161 175.900 -0.012 0.000 1.182 118 Y CA -0.112 57.979 58.100 -0.016 0.000 1.276 118 Y CB 0.303 38.749 38.460 -0.022 0.000 1.087 118 Y HN -0.030 nan 8.280 nan 0.000 0.519 119 S N -0.230 115.440 115.700 -0.050 0.000 2.690 119 S HA 0.358 4.826 4.470 -0.003 0.000 0.291 119 S C 0.453 174.996 174.600 -0.096 0.000 1.138 119 S CA -0.530 57.624 58.200 -0.076 0.000 1.013 119 S CB 0.670 63.866 63.200 -0.008 0.000 1.053 119 S HN 0.459 nan 8.310 nan 0.000 0.539 120 N N 1.130 119.780 118.700 -0.084 0.000 2.116 120 N HA 0.119 4.857 4.740 -0.003 0.000 0.230 120 N C -1.477 174.007 175.510 -0.044 0.000 1.326 120 N CA -0.128 52.880 53.050 -0.070 0.000 0.867 120 N CB 0.616 39.050 38.487 -0.089 0.000 1.174 120 N HN 0.567 nan 8.380 nan 0.000 0.506 121 D N 1.816 122.196 120.400 -0.033 0.000 2.467 121 D HA 0.270 4.908 4.640 -0.003 0.000 0.220 121 D C -1.702 174.590 176.300 -0.014 0.000 1.103 121 D CA -2.010 51.978 54.000 -0.020 0.000 0.886 121 D CB 1.911 42.703 40.800 -0.014 0.000 1.025 121 D HN -0.086 nan 8.370 nan 0.000 0.514 122 P HA -0.203 nan 4.420 nan 0.000 0.218 122 P C 1.271 178.565 177.300 -0.011 0.000 1.154 122 P CA 0.996 64.089 63.100 -0.013 0.000 0.872 122 P CB 0.338 32.029 31.700 -0.014 0.000 0.790 123 N N -0.657 118.038 118.700 -0.009 0.000 2.061 123 N HA -0.211 4.527 4.740 -0.003 0.000 0.193 123 N C 1.812 177.322 175.510 -0.000 0.000 1.030 123 N CA 1.350 54.397 53.050 -0.006 0.000 0.856 123 N CB -0.558 37.927 38.487 -0.004 0.000 1.023 123 N HN 0.338 nan 8.380 nan 0.000 0.424 124 E N 0.758 120.961 120.200 0.005 0.000 2.047 124 E HA -0.085 4.263 4.350 -0.003 0.000 0.191 124 E C 2.215 178.829 176.600 0.023 0.000 0.987 124 E CA 0.528 56.938 56.400 0.018 0.000 0.799 124 E CB -0.029 29.681 29.700 0.017 0.000 0.752 124 E HN 0.266 nan 8.360 nan 0.000 0.449 125 I N 1.123 121.700 120.570 0.012 0.000 2.151 125 I HA -0.344 3.824 4.170 -0.003 0.000 0.243 125 I C 2.576 178.694 176.117 0.003 0.000 1.080 125 I CA 1.338 62.645 61.300 0.012 0.000 1.339 125 I CB -0.356 37.644 38.000 -0.000 0.000 1.039 125 I HN 0.216 nan 8.210 nan 0.000 0.409 126 A N 0.313 123.125 122.820 -0.014 0.000 1.858 126 A HA -0.240 4.078 4.320 -0.003 0.000 0.216 126 A C 2.187 179.750 177.584 -0.036 0.000 1.190 126 A CA 1.800 53.814 52.037 -0.039 0.000 0.617 126 A CB -0.713 18.262 19.000 -0.042 0.000 0.827 126 A HN 0.445 nan 8.150 nan 0.000 0.443 127 E N -0.188 120.008 120.200 -0.007 0.000 2.130 127 E HA -0.190 4.158 4.350 -0.003 0.000 0.196 127 E C 1.920 178.550 176.600 0.050 0.000 0.998 127 E CA 1.234 57.642 56.400 0.012 0.000 0.806 127 E CB -0.329 29.388 29.700 0.028 0.000 0.738 127 E HN 0.636 nan 8.360 nan 0.000 0.459 128 L N 0.466 121.743 121.223 0.089 0.000 2.056 128 L HA -0.164 4.174 4.340 -0.003 0.000 0.207 128 L C 2.765 179.714 176.870 0.131 0.000 1.078 128 L CA 1.178 56.142 54.840 0.207 0.000 0.749 128 L CB -0.409 41.789 42.059 0.231 0.000 0.901 128 L HN 0.103 nan 8.230 nan 0.000 0.433 129 R N 0.611 121.124 120.500 0.023 0.000 2.081 129 R HA -0.201 4.137 4.340 -0.003 0.000 0.235 129 R C 2.419 178.645 176.300 -0.123 0.000 1.131 129 R CA 1.532 57.601 56.100 -0.053 0.000 0.960 129 R CB -0.281 29.915 30.300 -0.173 0.000 0.856 129 R HN 0.196 nan 8.270 nan 0.000 0.436 130 R N 0.372 120.776 120.500 -0.161 0.000 2.091 130 R HA -0.156 4.182 4.340 -0.003 0.000 0.238 130 R C 2.373 178.640 176.300 -0.055 0.000 1.136 130 R CA 2.120 58.121 56.100 -0.165 0.000 0.959 130 R CB -0.075 30.155 30.300 -0.115 0.000 0.856 130 R HN 0.478 nan 8.270 nan 0.000 0.437 131 Q N -0.836 118.948 119.800 -0.027 0.000 2.079 131 Q HA -0.194 4.143 4.340 -0.003 0.000 0.200 131 Q C 1.912 177.800 176.000 -0.187 0.000 0.974 131 Q CA 1.628 57.409 55.803 -0.036 0.000 0.840 131 Q CB -0.203 28.590 28.738 0.091 0.000 0.898 131 Q HN 0.313 nan 8.270 nan 0.000 0.430 132 F N 0.377 119.998 119.950 -0.547 0.000 2.069 132 F HA -0.292 4.233 4.527 -0.004 0.000 0.298 132 F C 1.840 177.572 175.800 -0.112 0.000 1.113 132 F CA 1.399 59.031 58.000 -0.614 0.000 1.214 132 F CB -0.407 38.249 39.000 -0.572 0.000 0.978 132 F HN 0.015 nan 8.300 nan 0.000 0.474 133 Y N 0.914 121.090 120.300 -0.207 0.000 2.081 133 Y HA -0.156 4.392 4.550 -0.004 0.000 0.280 133 Y C 2.814 178.657 175.900 -0.095 0.000 1.163 133 Y CA 1.329 59.324 58.100 -0.176 0.000 1.135 133 Y CB -1.418 36.866 38.460 -0.293 0.000 0.970 133 Y HN 0.163 nan 8.280 nan 0.000 0.498 134 G N -0.503 108.340 108.800 0.072 0.000 2.476 134 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.218 134 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.218 134 G C 1.843 176.721 174.900 -0.037 0.000 1.164 134 G CA 1.105 46.227 45.100 0.036 0.000 0.768 134 G HN 0.324 nan 8.290 nan 0.000 0.560 135 R N -0.374 120.048 120.500 -0.131 0.000 2.115 135 R HA 0.046 4.384 4.340 -0.003 0.000 0.226 135 R C 2.666 178.834 176.300 -0.221 0.000 1.100 135 R CA 0.876 56.887 56.100 -0.148 0.000 0.980 135 R CB -0.382 29.831 30.300 -0.145 0.000 0.875 135 R HN 0.324 nan 8.270 nan 0.000 0.445 136 V N 1.079 120.763 119.914 -0.385 0.000 2.307 136 V HA -0.219 3.899 4.120 -0.003 0.000 0.245 136 V C 2.482 178.457 176.094 -0.198 0.000 1.045 136 V CA 1.958 64.032 62.300 -0.376 0.000 1.024 136 V CB -0.704 30.800 31.823 -0.530 0.000 0.651 136 V HN 0.370 nan 8.190 nan 0.000 0.449 137 A N -0.508 122.240 122.820 -0.120 0.000 1.908 137 A HA -0.269 4.049 4.320 -0.003 0.000 0.218 137 A C 2.573 180.121 177.584 -0.060 0.000 1.181 137 A CA 2.428 54.410 52.037 -0.092 0.000 0.627 137 A CB -0.801 18.199 19.000 0.000 0.000 0.818 137 A HN 0.505 nan 8.150 nan 0.000 0.445 138 S N -0.783 114.895 115.700 -0.036 0.000 2.368 138 S HA -0.112 4.356 4.470 -0.003 0.000 0.224 138 S C 1.912 176.530 174.600 0.030 0.000 1.029 138 S CA 1.537 59.737 58.200 0.001 0.000 0.988 138 S CB -0.512 62.696 63.200 0.014 0.000 0.838 138 S HN 0.297 nan 8.310 nan 0.000 0.462 139 V N 2.266 122.185 119.914 0.009 0.000 2.332 139 V HA -0.152 3.966 4.120 -0.003 0.000 0.248 139 V C 2.421 178.568 176.094 0.089 0.000 1.055 139 V CA 1.897 64.240 62.300 0.071 0.000 1.038 139 V CB -0.704 31.056 31.823 -0.105 0.000 0.651 139 V HN 0.492 nan 8.190 nan 0.000 0.450 140 L N -0.719 120.499 121.223 -0.009 0.000 2.141 140 L HA -0.133 4.205 4.340 -0.003 0.000 0.209 140 L C 2.712 179.585 176.870 0.005 0.000 1.094 140 L CA 1.452 56.283 54.840 -0.015 0.000 0.763 140 L CB -0.557 41.451 42.059 -0.084 0.000 0.908 140 L HN 0.238 nan 8.230 nan 0.000 0.437 141 R N -0.195 120.306 120.500 0.001 0.000 2.148 141 R HA -0.110 4.228 4.340 -0.003 0.000 0.223 141 R C 1.678 177.992 176.300 0.024 0.000 1.088 141 R CA 0.903 57.004 56.100 0.002 0.000 0.985 141 R CB -0.219 30.077 30.300 -0.006 0.000 0.880 141 R HN 0.345 nan 8.270 nan 0.000 0.451 142 D N 0.982 121.420 120.400 0.062 0.000 2.178 142 D HA -0.132 4.506 4.640 -0.003 0.000 0.201 142 D C 1.667 177.988 176.300 0.035 0.000 0.980 142 D CA 1.188 55.222 54.000 0.057 0.000 0.842 142 D CB 0.062 40.941 40.800 0.131 0.000 0.948 142 D HN 0.423 nan 8.370 nan 0.000 0.472 143 I N -2.576 118.040 120.570 0.077 0.000 3.976 143 I HA 0.188 4.356 4.170 -0.003 0.000 0.337 143 I C 1.280 177.413 176.117 0.027 0.000 1.359 143 I CA -0.068 61.265 61.300 0.055 0.000 1.098 143 I CB 0.423 38.492 38.000 0.114 0.000 1.027 143 I HN -0.354 nan 8.210 nan 0.000 0.394 144 D N 2.411 122.819 120.400 0.014 0.000 2.116 144 D HA -0.258 4.380 4.640 -0.003 0.000 0.193 144 D C 1.658 177.964 176.300 0.008 0.000 0.998 144 D CA 1.936 55.937 54.000 0.002 0.000 0.836 144 D CB 0.115 40.910 40.800 -0.008 0.000 0.951 144 D HN 0.348 nan 8.370 nan 0.000 0.449 145 D N -0.482 119.922 120.400 0.006 0.000 2.123 145 D HA -0.111 4.527 4.640 -0.003 0.000 0.196 145 D C 2.268 178.595 176.300 0.045 0.000 0.992 145 D CA 0.693 54.702 54.000 0.015 0.000 0.833 145 D CB -0.157 40.639 40.800 -0.008 0.000 0.954 145 D HN 0.274 nan 8.370 nan 0.000 0.455 146 R N 0.012 120.530 120.500 0.030 0.000 2.081 146 R HA -0.037 4.301 4.340 -0.003 0.000 0.235 146 R C 2.544 178.899 176.300 0.090 0.000 1.131 146 R CA 0.613 56.751 56.100 0.064 0.000 0.960 146 R CB -0.307 30.004 30.300 0.019 0.000 0.856 146 R HN 0.239 nan 8.270 nan 0.000 0.436 147 L N -0.018 121.229 121.223 0.039 0.000 2.056 147 L HA -0.156 4.182 4.340 -0.003 0.000 0.207 147 L C 2.568 179.442 176.870 0.007 0.000 1.078 147 L CA 1.390 56.237 54.840 0.011 0.000 0.749 147 L CB -0.361 41.696 42.059 -0.004 0.000 0.901 147 L HN 0.131 nan 8.230 nan 0.000 0.433 148 R N -0.949 119.566 120.500 0.025 0.000 2.081 148 R HA -0.226 4.112 4.340 -0.003 0.000 0.235 148 R C 2.344 178.664 176.300 0.033 0.000 1.131 148 R CA 1.890 58.002 56.100 0.019 0.000 0.960 148 R CB -0.573 29.741 30.300 0.024 0.000 0.856 148 R HN 0.310 nan 8.270 nan 0.000 0.436 149 Y N 1.367 121.644 120.300 -0.037 0.000 2.181 149 Y HA -0.161 4.387 4.550 -0.003 0.000 0.288 149 Y C 1.803 177.683 175.900 -0.033 0.000 1.146 149 Y CA 1.389 59.469 58.100 -0.033 0.000 1.164 149 Y CB -0.319 38.118 38.460 -0.039 0.000 0.982 149 Y HN -0.051 nan 8.280 nan 0.000 0.515 150 L N 0.472 121.537 121.223 -0.264 0.000 2.131 150 L HA -0.233 4.105 4.340 -0.003 0.000 0.210 150 L C 2.147 178.871 176.870 -0.244 0.000 1.092 150 L CA 1.566 56.188 54.840 -0.364 0.000 0.759 150 L CB -0.603 41.340 42.059 -0.192 0.000 0.903 150 L HN 0.282 nan 8.230 nan 0.000 0.435 151 N N 0.119 118.724 118.700 -0.159 0.000 2.270 151 N HA -0.127 4.611 4.740 -0.003 0.000 0.181 151 N C 1.695 177.129 175.510 -0.127 0.000 1.016 151 N CA 1.110 54.096 53.050 -0.107 0.000 0.870 151 N CB 0.159 38.607 38.487 -0.065 0.000 0.979 151 N HN 0.223 nan 8.380 nan 0.000 0.431 152 K N -0.378 119.923 120.400 -0.166 0.000 2.116 152 K HA 0.153 4.471 4.320 -0.003 0.000 0.203 152 K C 1.894 178.368 176.600 -0.210 0.000 1.052 152 K CA 0.906 57.103 56.287 -0.149 0.000 0.952 152 K CB -0.027 32.412 32.500 -0.102 0.000 0.729 152 K HN 0.112 nan 8.250 nan 0.000 0.446 153 A N 1.786 124.389 122.820 -0.361 0.000 1.972 153 A HA -0.174 4.144 4.320 -0.003 0.000 0.219 153 A C 2.085 179.525 177.584 -0.240 0.000 1.169 153 A CA 1.293 53.129 52.037 -0.334 0.000 0.635 153 A CB -0.434 18.301 19.000 -0.442 0.000 0.810 153 A HN 0.223 nan 8.150 nan 0.000 0.446 154 R N -0.431 119.965 120.500 -0.174 0.000 2.081 154 R HA -0.194 4.144 4.340 -0.003 0.000 0.235 154 R C 2.023 178.249 176.300 -0.122 0.000 1.131 154 R CA 1.910 57.940 56.100 -0.117 0.000 0.960 154 R CB -0.229 30.038 30.300 -0.054 0.000 0.856 154 R HN 0.441 nan 8.270 nan 0.000 0.436 155 E N -0.047 120.086 120.200 -0.113 0.000 2.072 155 E HA -0.093 4.255 4.350 -0.003 0.000 0.191 155 E C 1.879 178.412 176.600 -0.112 0.000 0.985 155 E CA 1.187 57.532 56.400 -0.092 0.000 0.801 155 E CB -0.030 29.625 29.700 -0.075 0.000 0.750 155 E HN 0.176 nan 8.360 nan 0.000 0.452 156 V N 0.629 120.459 119.914 -0.140 0.000 2.407 156 V HA -0.207 3.911 4.120 -0.003 0.000 0.248 156 V C 2.234 178.214 176.094 -0.190 0.000 1.055 156 V CA 1.365 63.575 62.300 -0.150 0.000 1.049 156 V CB -0.409 31.323 31.823 -0.153 0.000 0.662 156 V HN 0.312 nan 8.190 nan 0.000 0.455 157 L N -0.502 120.562 121.223 -0.265 0.000 2.456 157 L HA -0.118 4.220 4.340 -0.003 0.000 0.224 157 L C 2.347 179.089 176.870 -0.213 0.000 1.148 157 L CA 1.072 55.697 54.840 -0.358 0.000 0.825 157 L CB -0.552 41.086 42.059 -0.702 0.000 0.937 157 L HN 0.326 nan 8.230 nan 0.000 0.450 158 K N -0.143 120.176 120.400 -0.134 0.000 2.283 158 K HA -0.119 4.199 4.320 -0.003 0.000 0.202 158 K C 0.687 177.253 176.600 -0.056 0.000 1.048 158 K CA 0.794 57.039 56.287 -0.068 0.000 0.948 158 K CB -0.019 32.452 32.500 -0.049 0.000 0.742 158 K HN 0.299 nan 8.250 nan 0.000 0.458 159 D N 1.009 121.362 120.400 -0.079 0.000 2.325 159 D HA 0.037 4.675 4.640 -0.003 0.000 0.234 159 D C 0.229 176.499 176.300 -0.050 0.000 1.122 159 D CA 0.244 54.211 54.000 -0.055 0.000 0.850 159 D CB 0.003 40.761 40.800 -0.070 0.000 0.921 159 D HN 0.136 nan 8.370 nan 0.000 0.513 160 L N 1.591 122.779 121.223 -0.057 0.000 2.456 160 L HA 0.111 4.449 4.340 -0.003 0.000 0.272 160 L C -1.946 174.992 176.870 0.112 0.000 1.189 160 L CA -1.463 53.369 54.840 -0.013 0.000 0.846 160 L CB 0.086 42.101 42.059 -0.073 0.000 1.111 160 L HN -0.292 nan 8.230 nan 0.000 0.475 161 P HA -0.029 nan 4.420 nan 0.000 0.262 161 P C -0.610 176.898 177.300 0.347 0.000 1.199 161 P CA -0.068 63.200 63.100 0.279 0.000 0.763 161 P CB 0.367 32.306 31.700 0.399 0.000 0.790 162 V N 6.042 126.096 119.914 0.234 0.000 2.338 162 V HA 0.180 4.298 4.120 -0.003 0.000 0.255 162 V C 0.642 176.841 176.094 0.175 0.000 1.082 162 V CA 0.213 62.637 62.300 0.208 0.000 0.951 162 V CB -0.123 31.777 31.823 0.129 0.000 1.102 162 V HN 0.386 nan 8.190 nan 0.000 0.489 163 V N 1.160 121.187 119.914 0.187 0.000 3.159 163 V HA 0.631 4.749 4.120 -0.003 0.000 0.308 163 V C -0.579 175.539 176.094 0.040 0.000 1.190 163 V CA -1.105 61.242 62.300 0.078 0.000 1.037 163 V CB 2.283 34.114 31.823 0.013 0.000 1.060 163 V HN 0.489 nan 8.190 nan 0.000 0.437 164 D N 1.105 121.498 120.400 -0.012 0.000 2.348 164 D HA 0.332 4.970 4.640 -0.003 0.000 0.253 164 D C 0.525 176.780 176.300 -0.075 0.000 1.161 164 D CA 0.073 54.058 54.000 -0.025 0.000 0.876 164 D CB 1.568 42.346 40.800 -0.037 0.000 1.160 164 D HN 0.667 nan 8.370 nan 0.000 0.459 165 L N 2.848 124.040 121.223 -0.052 0.000 2.640 165 L HA 0.163 4.501 4.340 -0.003 0.000 0.230 165 L C 1.700 178.538 176.870 -0.053 0.000 1.123 165 L CA -0.038 54.751 54.840 -0.085 0.000 0.900 165 L CB 0.319 42.340 42.059 -0.063 0.000 1.146 165 L HN 0.385 nan 8.230 nan 0.000 0.484 166 E N 0.916 121.091 120.200 -0.042 0.000 2.152 166 E HA 0.109 4.457 4.350 -0.003 0.000 0.195 166 E C 0.907 177.475 176.600 -0.052 0.000 0.934 166 E CA -0.045 56.335 56.400 -0.034 0.000 0.869 166 E CB 0.452 30.139 29.700 -0.022 0.000 0.842 166 E HN 0.364 nan 8.360 nan 0.000 0.472 167 I N 0.990 121.516 120.570 -0.073 0.000 2.836 167 I HA 0.176 4.344 4.170 -0.003 0.000 0.285 167 I C -2.476 173.573 176.117 -0.113 0.000 1.174 167 I CA -2.210 59.024 61.300 -0.110 0.000 1.405 167 I CB -0.026 37.886 38.000 -0.146 0.000 1.385 167 I HN -0.265 nan 8.210 nan 0.000 0.594 168 P HA 0.083 nan 4.420 nan 0.000 0.264 168 P C -0.923 176.345 177.300 -0.055 0.000 1.183 168 P CA 0.242 63.301 63.100 -0.067 0.000 0.763 168 P CB 0.465 32.153 31.700 -0.021 0.000 0.807 169 T N 2.387 116.907 114.554 -0.055 0.000 2.841 169 T HA 0.407 4.755 4.350 -0.003 0.000 0.283 169 T C -0.387 174.273 174.700 -0.068 0.000 1.000 169 T CA -0.484 61.573 62.100 -0.071 0.000 0.977 169 T CB 1.055 69.848 68.868 -0.125 0.000 0.979 169 T HN -0.035 nan 8.240 nan 0.000 0.446 170 V N 3.498 123.380 119.914 -0.053 0.000 2.427 170 V HA 0.461 4.579 4.120 -0.003 0.000 0.286 170 V C -0.212 175.811 176.094 -0.118 0.000 1.034 170 V CA -0.671 61.586 62.300 -0.071 0.000 0.893 170 V CB 1.703 33.520 31.823 -0.011 0.000 0.982 170 V HN 0.689 nan 8.190 nan 0.000 0.452 171 V N 6.582 126.385 119.914 -0.186 0.000 2.357 171 V HA 0.457 4.575 4.120 -0.003 0.000 0.284 171 V C -0.056 175.898 176.094 -0.233 0.000 1.018 171 V CA -0.379 61.784 62.300 -0.229 0.000 0.841 171 V CB 1.508 33.136 31.823 -0.325 0.000 0.991 171 V HN 0.662 nan 8.190 nan 0.000 0.437 172 I N 4.779 125.234 120.570 -0.190 0.000 2.325 172 I HA 0.655 4.823 4.170 -0.003 0.000 0.291 172 I C 0.582 176.557 176.117 -0.236 0.000 1.019 172 I CA 0.124 61.311 61.300 -0.189 0.000 1.302 172 I CB 1.277 39.194 38.000 -0.140 0.000 1.401 172 I HN 0.701 nan 8.210 nan 0.000 0.485 173 A N 4.774 127.414 122.820 -0.300 0.000 2.344 173 A HA 1.033 5.351 4.320 -0.003 0.000 0.307 173 A C -0.011 177.152 177.584 -0.702 0.000 1.151 173 A CA -0.290 51.516 52.037 -0.385 0.000 0.842 173 A CB 1.682 20.539 19.000 -0.238 0.000 1.350 173 A HN 0.939 nan 8.150 nan 0.000 0.459 174 G N -1.083 107.291 108.800 -0.710 0.000 2.326 174 G HA2 0.353 4.311 3.960 -0.003 0.000 0.413 174 G HA3 0.353 4.311 3.960 -0.003 0.000 0.413 174 G C -0.848 173.796 174.900 -0.425 0.000 1.444 174 G CA -0.690 43.939 45.100 -0.785 0.000 1.002 174 G HN 1.122 nan 8.290 nan 0.000 0.649 175 H N 0.700 119.564 119.070 -0.344 0.000 2.871 175 H HA 0.343 4.897 4.556 -0.003 0.000 0.377 175 H C -1.758 173.392 175.328 -0.297 0.000 1.307 175 H CA 0.582 56.367 56.048 -0.439 0.000 1.449 175 H CB 0.362 29.674 29.762 -0.751 0.000 1.452 175 H HN 0.361 nan 8.280 nan 0.000 0.619 176 P HA -0.027 nan 4.420 nan 0.000 0.271 176 P C -0.392 176.989 177.300 0.135 0.000 1.218 176 P CA 0.111 63.239 63.100 0.046 0.000 0.780 176 P CB 0.467 32.256 31.700 0.148 0.000 0.901 177 N N -0.374 118.381 118.700 0.092 0.000 2.800 177 N HA -0.137 4.601 4.740 -0.003 0.000 0.250 177 N C 0.631 176.192 175.510 0.085 0.000 1.078 177 N CA 1.136 54.246 53.050 0.100 0.000 0.804 177 N CB -1.947 36.629 38.487 0.148 0.000 1.135 177 N HN 0.371 nan 8.380 nan 0.000 0.565 178 V N -3.697 116.243 119.914 0.042 0.000 3.541 178 V HA 0.516 4.634 4.120 -0.003 0.000 0.267 178 V C 1.599 177.694 176.094 0.001 0.000 1.213 178 V CA 1.484 63.800 62.300 0.027 0.000 1.149 178 V CB 0.228 32.041 31.823 -0.017 0.000 0.822 178 V HN 0.586 nan 8.190 nan 0.000 0.462 179 G N 0.222 109.016 108.800 -0.009 0.000 2.148 179 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.157 179 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.157 179 G C 0.616 175.492 174.900 -0.040 0.000 1.012 179 G CA 0.256 45.347 45.100 -0.015 0.000 0.677 179 G HN 0.434 nan 8.290 nan 0.000 0.506 180 K N 0.956 121.318 120.400 -0.063 0.000 2.001 180 K HA -0.151 4.167 4.320 -0.003 0.000 0.214 180 K C 2.909 179.475 176.600 -0.056 0.000 1.050 180 K CA 2.159 58.396 56.287 -0.083 0.000 0.934 180 K CB -0.344 32.090 32.500 -0.111 0.000 0.718 180 K HN 0.620 nan 8.250 nan 0.000 0.443 181 S N 0.423 116.100 115.700 -0.039 0.000 2.402 181 S HA -0.106 4.362 4.470 -0.003 0.000 0.229 181 S C 2.090 176.680 174.600 -0.016 0.000 1.021 181 S CA 1.570 59.755 58.200 -0.024 0.000 0.974 181 S CB -0.582 62.610 63.200 -0.014 0.000 0.800 181 S HN 0.171 nan 8.310 nan 0.000 0.484 182 T N 2.755 117.300 114.554 -0.015 0.000 2.746 182 T HA 0.021 4.369 4.350 -0.003 0.000 0.267 182 T C 1.650 176.339 174.700 -0.018 0.000 1.039 182 T CA 1.422 63.515 62.100 -0.011 0.000 1.142 182 T CB -0.537 68.327 68.868 -0.006 0.000 0.866 182 T HN 0.340 nan 8.240 nan 0.000 0.444 183 L N 1.051 122.258 121.223 -0.027 0.000 2.056 183 L HA 0.184 4.522 4.340 -0.003 0.000 0.207 183 L C 2.154 179.007 176.870 -0.029 0.000 1.078 183 L CA 1.367 56.187 54.840 -0.034 0.000 0.749 183 L CB -0.749 41.284 42.059 -0.043 0.000 0.901 183 L HN 0.255 nan 8.230 nan 0.000 0.433 184 L N -0.707 120.502 121.223 -0.023 0.000 2.046 184 L HA -0.235 4.103 4.340 -0.003 0.000 0.208 184 L C 2.417 179.291 176.870 0.007 0.000 1.077 184 L CA 1.628 56.465 54.840 -0.005 0.000 0.747 184 L CB -0.330 41.724 42.059 -0.009 0.000 0.896 184 L HN 0.243 nan 8.230 nan 0.000 0.432 185 K N -0.247 120.153 120.400 -0.000 0.000 2.217 185 K HA -0.034 4.284 4.320 -0.003 0.000 0.202 185 K C 2.007 178.604 176.600 -0.005 0.000 1.051 185 K CA 1.015 57.305 56.287 0.005 0.000 0.952 185 K CB -0.166 32.336 32.500 0.003 0.000 0.736 185 K HN 0.475 nan 8.250 nan 0.000 0.453 186 A N 0.585 123.392 122.820 -0.020 0.000 2.016 186 A HA -0.050 4.268 4.320 -0.003 0.000 0.217 186 A C 1.866 179.410 177.584 -0.066 0.000 1.162 186 A CA 0.869 52.883 52.037 -0.038 0.000 0.662 186 A CB -0.094 18.881 19.000 -0.043 0.000 0.812 186 A HN 0.088 nan 8.150 nan 0.000 0.450 187 L N 0.172 121.357 121.223 -0.063 0.000 2.209 187 L HA 0.067 4.405 4.340 -0.003 0.000 0.207 187 L C 1.643 178.488 176.870 -0.042 0.000 1.094 187 L CA 1.793 56.562 54.840 -0.117 0.000 0.790 187 L CB -0.625 41.397 42.059 -0.062 0.000 0.932 187 L HN 0.513 nan 8.230 nan 0.000 0.447 188 T N -4.956 109.631 114.554 0.056 0.000 2.899 188 T HA 0.278 4.626 4.350 -0.003 0.000 0.284 188 T C 1.112 175.867 174.700 0.092 0.000 1.004 188 T CA -0.115 62.066 62.100 0.134 0.000 1.043 188 T CB 1.416 70.354 68.868 0.118 0.000 1.013 188 T HN 0.047 nan 8.240 nan 0.000 0.518 189 T N 1.505 116.136 114.554 0.128 0.000 2.764 189 T HA 0.376 4.724 4.350 -0.003 0.000 0.243 189 T C 1.357 176.096 174.700 0.065 0.000 1.065 189 T CA 0.639 62.794 62.100 0.091 0.000 1.219 189 T CB -0.718 68.219 68.868 0.115 0.000 0.918 189 T HN 1.004 nan 8.240 nan 0.000 0.409 190 A N 2.025 124.885 122.820 0.066 0.000 2.366 190 A HA 0.362 4.680 4.320 -0.003 0.000 0.250 190 A C 0.417 178.026 177.584 0.043 0.000 1.099 190 A CA -0.278 51.788 52.037 0.048 0.000 0.794 190 A CB 0.132 19.159 19.000 0.045 0.000 1.056 190 A HN 0.220 nan 8.150 nan 0.000 0.499 191 K N 0.560 120.981 120.400 0.034 0.000 2.355 191 K HA 0.268 4.586 4.320 -0.003 0.000 0.270 191 K C -2.385 174.234 176.600 0.032 0.000 1.003 191 K CA -1.221 55.084 56.287 0.030 0.000 0.957 191 K CB -0.327 32.187 32.500 0.024 0.000 0.939 191 K HN 0.410 nan 8.250 nan 0.000 0.482 192 P HA 0.143 nan 4.420 nan 0.000 0.272 192 P C -0.376 176.942 177.300 0.029 0.000 1.230 192 P CA -0.084 63.034 63.100 0.030 0.000 0.788 192 P CB 0.734 32.449 31.700 0.025 0.000 0.949 193 E N 0.307 120.526 120.200 0.032 0.000 2.316 193 E HA 0.574 4.921 4.350 -0.003 0.000 0.258 193 E C -0.540 176.083 176.600 0.038 0.000 0.952 193 E CA -0.865 55.556 56.400 0.034 0.000 0.818 193 E CB 1.319 31.041 29.700 0.038 0.000 1.260 193 E HN 0.294 nan 8.360 nan 0.000 0.416 194 I N 1.387 121.984 120.570 0.044 0.000 2.418 194 I HA 0.390 4.558 4.170 -0.003 0.000 0.287 194 I C -0.587 175.572 176.117 0.070 0.000 1.008 194 I CA -0.591 60.740 61.300 0.051 0.000 1.104 194 I CB 1.686 39.713 38.000 0.045 0.000 1.264 194 I HN 0.419 nan 8.210 nan 0.000 0.438 195 A N 4.590 127.466 122.820 0.093 0.000 2.306 195 A HA 0.683 5.001 4.320 -0.003 0.000 0.314 195 A C -0.008 177.670 177.584 0.157 0.000 1.164 195 A CA -0.366 51.750 52.037 0.131 0.000 0.822 195 A CB 0.843 19.943 19.000 0.167 0.000 1.130 195 A HN 0.634 nan 8.150 nan 0.000 0.496 196 S N 0.387 116.174 115.700 0.145 0.000 2.565 196 S HA 0.459 4.927 4.470 -0.003 0.000 0.276 196 S C -0.989 173.740 174.600 0.214 0.000 1.326 196 S CA 0.302 58.584 58.200 0.136 0.000 1.045 196 S CB 0.207 63.449 63.200 0.071 0.000 0.918 196 S HN 0.556 nan 8.310 nan 0.000 0.505 197 Y N 2.258 122.606 120.300 0.079 0.000 2.401 197 Y HA 0.345 4.893 4.550 -0.003 0.000 0.330 197 Y C -2.702 173.256 175.900 0.097 0.000 1.071 197 Y CA -2.183 55.984 58.100 0.112 0.000 1.049 197 Y CB 1.556 40.095 38.460 0.133 0.000 1.239 197 Y HN 0.458 nan 8.280 nan 0.000 0.437 198 P HA 0.057 nan 4.420 nan 0.000 0.262 198 P C -0.737 176.812 177.300 0.415 0.000 1.182 198 P CA 1.021 64.167 63.100 0.077 0.000 0.761 198 P CB -0.026 31.717 31.700 0.072 0.000 0.795 199 F N -0.527 119.488 119.950 0.109 0.000 2.926 199 F HA -0.229 4.296 4.527 -0.004 0.000 0.288 199 F C 0.788 176.658 175.800 0.117 0.000 0.756 199 F CA 1.191 59.255 58.000 0.107 0.000 1.292 199 F CB -2.764 36.302 39.000 0.110 0.000 1.482 199 F HN 0.304 nan 8.300 nan 0.000 0.400 200 T N -3.895 110.789 114.554 0.217 0.000 2.912 200 T HA 0.603 4.951 4.350 -0.003 0.000 0.288 200 T C 1.022 175.780 174.700 0.097 0.000 1.030 200 T CA -0.013 62.185 62.100 0.163 0.000 1.020 200 T CB 2.120 71.090 68.868 0.171 0.000 1.056 200 T HN 0.151 nan 8.240 nan 0.000 0.480 201 T N 0.809 115.409 114.554 0.077 0.000 2.668 201 T HA -0.014 4.334 4.350 -0.003 0.000 0.258 201 T C 1.348 176.076 174.700 0.047 0.000 1.051 201 T CA 0.456 62.588 62.100 0.053 0.000 1.155 201 T CB -0.331 68.567 68.868 0.049 0.000 0.864 201 T HN 0.701 nan 8.240 nan 0.000 0.413 202 R N 1.342 121.872 120.500 0.050 0.000 2.613 202 R HA 0.558 4.896 4.340 -0.003 0.000 0.361 202 R C 1.105 177.439 176.300 0.057 0.000 1.072 202 R CA 0.036 56.163 56.100 0.046 0.000 1.089 202 R CB 0.678 30.999 30.300 0.036 0.000 1.343 202 R HN 0.658 nan 8.270 nan 0.000 0.571 203 G N 2.112 110.960 108.800 0.080 0.000 2.693 203 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.226 203 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.226 203 G C -0.334 174.609 174.900 0.072 0.000 1.354 203 G CA -0.192 44.972 45.100 0.107 0.000 0.873 203 G HN 0.322 nan 8.290 nan 0.000 0.562 204 I N -2.615 118.001 120.570 0.076 0.000 2.785 204 I HA 0.624 4.792 4.170 -0.003 0.000 0.302 204 I C -0.273 175.862 176.117 0.028 0.000 1.069 204 I CA -1.398 59.916 61.300 0.024 0.000 1.045 204 I CB 2.195 40.179 38.000 -0.027 0.000 1.236 204 I HN 0.494 nan 8.210 nan 0.000 0.429 205 N N 3.439 122.143 118.700 0.005 0.000 2.520 205 N HA 0.389 5.127 4.740 -0.003 0.000 0.273 205 N C -0.934 174.581 175.510 0.008 0.000 1.155 205 N CA -0.196 52.861 53.050 0.011 0.000 0.967 205 N CB 2.274 40.762 38.487 0.002 0.000 1.092 205 N HN 0.420 nan 8.380 nan 0.000 0.457 206 V N 0.691 120.617 119.914 0.021 0.000 2.525 206 V HA 0.670 4.788 4.120 -0.003 0.000 0.299 206 V C 0.579 176.688 176.094 0.026 0.000 1.034 206 V CA -0.749 61.562 62.300 0.019 0.000 0.863 206 V CB 1.574 33.414 31.823 0.029 0.000 0.999 206 V HN 0.812 nan 8.190 nan 0.000 0.423 207 G N 3.361 112.178 108.800 0.029 0.000 3.015 207 G HA2 0.794 4.752 3.960 -0.003 0.000 0.281 207 G HA3 0.794 4.752 3.960 -0.003 0.000 0.281 207 G C -1.530 173.403 174.900 0.055 0.000 1.386 207 G CA -0.493 44.636 45.100 0.049 0.000 0.959 207 G HN 0.522 nan 8.290 nan 0.000 0.522 208 Q N -1.063 118.788 119.800 0.085 0.000 2.353 208 Q HA 0.473 4.811 4.340 -0.003 0.000 0.275 208 Q C -1.949 174.159 176.000 0.181 0.000 1.029 208 Q CA -0.707 55.139 55.803 0.072 0.000 0.848 208 Q CB 3.002 31.756 28.738 0.026 0.000 1.390 208 Q HN 0.632 nan 8.270 nan 0.000 0.401 209 F N -0.781 119.229 119.950 0.100 0.000 2.578 209 F HA 0.656 5.181 4.527 -0.003 0.000 0.311 209 F C -0.978 174.926 175.800 0.173 0.000 1.094 209 F CA -0.883 57.178 58.000 0.102 0.000 0.923 209 F CB 1.525 40.564 39.000 0.065 0.000 1.230 209 F HN 0.413 nan 8.300 nan 0.000 0.450 210 E N 1.876 122.281 120.200 0.341 0.000 2.191 210 E HA 0.371 4.719 4.350 -0.003 0.000 0.278 210 E C -1.892 174.927 176.600 0.365 0.000 0.972 210 E CA -0.661 55.889 56.400 0.249 0.000 0.804 210 E CB 1.457 31.250 29.700 0.154 0.000 1.110 210 E HN 0.803 nan 8.360 nan 0.000 0.394 211 D N 3.024 123.642 120.400 0.363 0.000 2.620 211 D HA 0.443 5.081 4.640 -0.003 0.000 0.252 211 D C 0.276 176.744 176.300 0.281 0.000 1.207 211 D CA 0.738 54.938 54.000 0.333 0.000 0.884 211 D CB 1.049 42.079 40.800 0.383 0.000 1.262 211 D HN 0.699 nan 8.370 nan 0.000 0.552 212 G N 3.205 112.127 108.800 0.203 0.000 2.536 212 G HA2 -0.342 3.616 3.960 -0.003 0.000 0.280 212 G HA3 -0.342 3.616 3.960 -0.003 0.000 0.280 212 G C 0.415 175.412 174.900 0.162 0.000 1.152 212 G CA 0.756 45.964 45.100 0.180 0.000 0.970 212 G HN 0.923 nan 8.290 nan 0.000 0.549 213 Y N -0.472 119.868 120.300 0.067 0.000 2.636 213 Y HA 0.777 5.325 4.550 -0.003 0.000 0.260 213 Y C 0.435 176.144 175.900 -0.318 0.000 1.177 213 Y CA -1.553 56.454 58.100 -0.155 0.000 1.209 213 Y CB -0.349 37.960 38.460 -0.251 0.000 1.166 213 Y HN 0.267 nan 8.280 nan 0.000 0.531 214 F N 1.856 121.687 119.950 -0.199 0.000 2.399 214 F HA 0.661 5.186 4.527 -0.004 0.000 0.334 214 F C 0.400 176.029 175.800 -0.285 0.000 1.097 214 F CA -1.005 56.832 58.000 -0.271 0.000 1.076 214 F CB 1.161 39.931 39.000 -0.383 0.000 1.162 214 F HN -0.168 nan 8.300 nan 0.000 0.495 215 R N 1.653 122.006 120.500 -0.245 0.000 2.589 215 R HA 0.543 4.881 4.340 -0.003 0.000 0.293 215 R C -1.813 174.114 176.300 -0.623 0.000 0.963 215 R CA -0.878 55.046 56.100 -0.292 0.000 0.905 215 R CB 1.419 31.626 30.300 -0.157 0.000 1.144 215 R HN 0.545 nan 8.270 nan 0.000 0.459 216 Y N 0.733 120.777 120.300 -0.427 0.000 2.350 216 Y HA 0.239 4.787 4.550 -0.003 0.000 0.338 216 Y C 0.056 175.735 175.900 -0.368 0.000 0.961 216 Y CA -0.735 57.063 58.100 -0.503 0.000 1.100 216 Y CB 2.000 39.877 38.460 -0.971 0.000 1.179 216 Y HN 0.403 nan 8.280 nan 0.000 0.454 217 Q N 3.822 123.565 119.800 -0.096 0.000 2.243 217 Q HA 0.526 4.864 4.340 -0.003 0.000 0.252 217 Q C -1.322 174.668 176.000 -0.017 0.000 0.909 217 Q CA -0.564 55.205 55.803 -0.057 0.000 0.922 217 Q CB 0.799 29.493 28.738 -0.073 0.000 1.215 217 Q HN 0.551 nan 8.270 nan 0.000 0.427 218 I N 6.098 126.675 120.570 0.013 0.000 2.466 218 I HA 0.435 4.603 4.170 -0.003 0.000 0.289 218 I C -0.139 175.971 176.117 -0.012 0.000 1.026 218 I CA -0.757 60.557 61.300 0.023 0.000 1.078 218 I CB 1.084 39.139 38.000 0.092 0.000 1.249 218 I HN 0.678 nan 8.210 nan 0.000 0.429 219 I N 2.564 123.104 120.570 -0.050 0.000 2.828 219 I HA 0.731 4.899 4.170 -0.003 0.000 0.302 219 I C -1.185 174.876 176.117 -0.092 0.000 1.101 219 I CA -0.711 60.550 61.300 -0.065 0.000 1.031 219 I CB 2.644 40.593 38.000 -0.086 0.000 1.231 219 I HN 0.436 nan 8.210 nan 0.000 0.427 220 D N 1.898 122.245 120.400 -0.088 0.000 2.384 220 D HA 0.420 5.058 4.640 -0.003 0.000 0.250 220 D C 0.069 176.284 176.300 -0.141 0.000 1.029 220 D CA -0.599 53.334 54.000 -0.112 0.000 0.990 220 D CB 1.715 42.463 40.800 -0.086 0.000 1.175 220 D HN 0.709 nan 8.370 nan 0.000 0.532 221 T N -4.123 110.336 114.554 -0.159 0.000 3.374 221 T HA 0.342 4.690 4.350 -0.003 0.000 0.267 221 T C -2.515 172.102 174.700 -0.139 0.000 0.996 221 T CA -1.350 60.642 62.100 -0.180 0.000 0.977 221 T CB -0.017 68.730 68.868 -0.201 0.000 1.149 221 T HN 0.276 nan 8.240 nan 0.000 0.517 222 P HA 0.238 nan 4.420 nan 0.000 0.265 222 P C 1.190 178.465 177.300 -0.042 0.000 1.193 222 P CA 1.063 64.126 63.100 -0.062 0.000 0.765 222 P CB 0.533 32.214 31.700 -0.032 0.000 0.823 223 G N 2.246 111.034 108.800 -0.021 0.000 2.184 223 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.264 223 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.264 223 G C 0.505 175.413 174.900 0.012 0.000 0.975 223 G CA 0.507 45.617 45.100 0.017 0.000 0.642 223 G HN 0.505 nan 8.290 nan 0.000 0.536 224 L N -1.671 119.526 121.223 -0.043 0.000 2.666 224 L HA 0.466 4.804 4.340 -0.003 0.000 0.184 224 L C 1.783 178.630 176.870 -0.038 0.000 1.092 224 L CA 0.266 55.079 54.840 -0.045 0.000 0.857 224 L CB 0.077 42.051 42.059 -0.142 0.000 1.281 224 L HN 0.100 nan 8.230 nan 0.000 0.489 225 L N 1.135 122.311 121.223 -0.078 0.000 3.141 225 L HA 0.170 4.508 4.340 -0.003 0.000 0.267 225 L C -0.203 176.586 176.870 -0.135 0.000 1.281 225 L CA -0.082 54.720 54.840 -0.064 0.000 1.037 225 L CB 0.118 42.131 42.059 -0.076 0.000 1.407 225 L HN 0.287 nan 8.230 nan 0.000 0.566 226 D N -0.108 120.199 120.400 -0.154 0.000 2.501 226 D HA 0.099 4.737 4.640 -0.003 0.000 0.224 226 D C 0.385 176.523 176.300 -0.270 0.000 1.202 226 D CA -0.273 53.577 54.000 -0.249 0.000 0.829 226 D CB 0.542 41.238 40.800 -0.174 0.000 1.023 226 D HN 0.304 nan 8.370 nan 0.000 0.499 227 R N -1.644 118.748 120.500 -0.180 0.000 2.709 227 R HA 0.471 4.809 4.340 -0.003 0.000 0.270 227 R C -3.373 172.903 176.300 -0.041 0.000 1.038 227 R CA -1.585 54.456 56.100 -0.099 0.000 0.872 227 R CB -0.369 29.926 30.300 -0.008 0.000 1.259 227 R HN -0.328 nan 8.270 nan 0.000 0.473 228 P HA 0.012 nan 4.420 nan 0.000 0.260 228 P C 0.480 177.787 177.300 0.011 0.000 1.172 228 P CA 0.312 63.426 63.100 0.024 0.000 0.760 228 P CB 0.378 32.109 31.700 0.052 0.000 0.773 229 I N 1.166 121.739 120.570 0.004 0.000 2.353 229 I HA -0.200 3.968 4.170 -0.003 0.000 0.248 229 I C 2.031 178.137 176.117 -0.020 0.000 1.119 229 I CA 1.174 62.468 61.300 -0.009 0.000 1.417 229 I CB -0.447 37.545 38.000 -0.012 0.000 1.078 229 I HN 0.310 nan 8.210 nan 0.000 0.421 230 S N 0.510 116.201 115.700 -0.015 0.000 2.374 230 S HA -0.172 4.296 4.470 -0.003 0.000 0.227 230 S C 1.427 176.021 174.600 -0.010 0.000 1.037 230 S CA 1.193 59.382 58.200 -0.017 0.000 1.024 230 S CB -0.308 62.884 63.200 -0.013 0.000 0.861 230 S HN 0.419 nan 8.310 nan 0.000 0.456 231 E N 1.316 121.518 120.200 0.004 0.000 2.352 231 E HA 0.057 4.405 4.350 -0.003 0.000 0.197 231 E C 0.018 176.621 176.600 0.005 0.000 1.224 231 E CA 0.282 56.689 56.400 0.012 0.000 1.118 231 E CB 0.032 29.750 29.700 0.031 0.000 1.198 231 E HN 0.311 nan 8.360 nan 0.000 0.454 232 R N 0.396 120.888 120.500 -0.014 0.000 2.807 232 R HA 0.311 4.649 4.340 -0.003 0.000 0.276 232 R C -0.138 176.133 176.300 -0.048 0.000 0.979 232 R CA -1.054 55.026 56.100 -0.034 0.000 0.928 232 R CB 0.982 31.246 30.300 -0.059 0.000 1.191 232 R HN -0.006 nan 8.270 nan 0.000 0.471 233 N N 1.384 120.048 118.700 -0.061 0.000 2.381 233 N HA -0.045 4.693 4.740 -0.003 0.000 0.241 233 N C 1.006 176.461 175.510 -0.093 0.000 1.279 233 N CA -0.020 52.995 53.050 -0.058 0.000 0.896 233 N CB 0.610 39.070 38.487 -0.045 0.000 1.118 233 N HN 0.419 nan 8.380 nan 0.000 0.438 234 E N 0.396 120.558 120.200 -0.064 0.000 2.268 234 E HA -0.123 4.225 4.350 -0.003 0.000 0.195 234 E C 1.513 178.056 176.600 -0.094 0.000 0.995 234 E CA 0.427 56.787 56.400 -0.067 0.000 0.836 234 E CB -0.029 29.649 29.700 -0.038 0.000 0.763 234 E HN 0.618 nan 8.360 nan 0.000 0.491 235 I N 1.367 121.869 120.570 -0.113 0.000 2.206 235 I HA -0.229 3.939 4.170 -0.003 0.000 0.239 235 I C 2.248 178.128 176.117 -0.395 0.000 1.078 235 I CA 1.132 62.349 61.300 -0.138 0.000 1.367 235 I CB -0.067 37.931 38.000 -0.003 0.000 1.078 235 I HN 0.033 nan 8.210 nan 0.000 0.413 236 E N 0.768 120.502 120.200 -0.777 0.000 2.265 236 E HA -0.313 4.035 4.350 -0.003 0.000 0.196 236 E C 2.029 178.346 176.600 -0.471 0.000 0.996 236 E CA 1.043 56.700 56.400 -1.238 0.000 0.832 236 E CB -0.353 28.616 29.700 -1.219 0.000 0.756 236 E HN 0.481 nan 8.360 nan 0.000 0.491 237 K N 1.006 121.236 120.400 -0.283 0.000 2.057 237 K HA -0.175 4.143 4.320 -0.003 0.000 0.206 237 K C 2.388 178.925 176.600 -0.104 0.000 1.050 237 K CA 1.323 57.522 56.287 -0.148 0.000 0.935 237 K CB 0.038 32.469 32.500 -0.114 0.000 0.715 237 K HN 0.123 nan 8.250 nan 0.000 0.439 238 Q N -0.236 119.501 119.800 -0.105 0.000 2.119 238 Q HA -0.128 4.210 4.340 -0.003 0.000 0.201 238 Q C 1.822 177.826 176.000 0.006 0.000 0.972 238 Q CA 1.326 57.104 55.803 -0.042 0.000 0.847 238 Q CB -0.059 28.661 28.738 -0.029 0.000 0.903 238 Q HN 0.396 nan 8.270 nan 0.000 0.433 239 A N 0.559 123.369 122.820 -0.016 0.000 1.930 239 A HA -0.139 4.179 4.320 -0.003 0.000 0.217 239 A C 1.918 179.666 177.584 0.274 0.000 1.175 239 A CA 1.065 53.172 52.037 0.115 0.000 0.627 239 A CB -0.459 18.633 19.000 0.153 0.000 0.815 239 A HN 0.430 nan 8.150 nan 0.000 0.443 240 I N -0.404 120.259 120.570 0.155 0.000 2.233 240 I HA -0.179 3.989 4.170 -0.003 0.000 0.243 240 I C 2.031 178.272 176.117 0.207 0.000 1.093 240 I CA 0.920 62.326 61.300 0.177 0.000 1.380 240 I CB -0.257 37.789 38.000 0.077 0.000 1.067 240 I HN 0.228 nan 8.210 nan 0.000 0.413 241 L N 0.699 121.967 121.223 0.074 0.000 2.456 241 L HA -0.105 4.233 4.340 -0.003 0.000 0.224 241 L C 2.659 179.544 176.870 0.025 0.000 1.148 241 L CA 0.528 55.340 54.840 -0.046 0.000 0.825 241 L CB -0.700 41.253 42.059 -0.177 0.000 0.937 241 L HN 0.242 nan 8.230 nan 0.000 0.450 242 A N 0.434 123.360 122.820 0.177 0.000 2.019 242 A HA -0.134 4.184 4.320 -0.003 0.000 0.219 242 A C 2.183 180.022 177.584 0.424 0.000 1.164 242 A CA 1.019 53.234 52.037 0.296 0.000 0.644 242 A CB -0.512 18.662 19.000 0.290 0.000 0.805 242 A HN 0.419 nan 8.150 nan 0.000 0.449 243 L N -0.931 120.542 121.223 0.417 0.000 2.349 243 L HA -0.214 4.124 4.340 -0.003 0.000 0.220 243 L C 2.608 179.616 176.870 0.230 0.000 1.130 243 L CA 1.037 56.062 54.840 0.307 0.000 0.791 243 L CB -0.526 41.644 42.059 0.185 0.000 0.918 243 L HN 0.409 nan 8.230 nan 0.000 0.444 244 R N -0.654 119.984 120.500 0.230 0.000 2.120 244 R HA -0.164 4.174 4.340 -0.003 0.000 0.234 244 R C 1.770 178.011 176.300 -0.098 0.000 1.123 244 R CA 1.476 57.594 56.100 0.030 0.000 0.975 244 R CB -0.295 29.771 30.300 -0.390 0.000 0.866 244 R HN 0.428 nan 8.270 nan 0.000 0.446 245 Y N -0.804 119.612 120.300 0.194 0.000 2.511 245 Y HA 0.005 4.553 4.550 -0.003 0.000 0.279 245 Y C 1.790 177.709 175.900 0.032 0.000 1.157 245 Y CA -0.333 57.851 58.100 0.140 0.000 1.300 245 Y CB 0.339 38.923 38.460 0.207 0.000 1.052 245 Y HN 0.034 nan 8.280 nan 0.000 0.529 246 L N -0.640 120.599 121.223 0.027 0.000 2.435 246 L HA 0.463 4.801 4.340 -0.003 0.000 0.195 246 L C 1.416 178.187 176.870 -0.165 0.000 1.072 246 L CA 0.682 55.369 54.840 -0.254 0.000 0.833 246 L CB -0.582 41.075 42.059 -0.669 0.000 1.081 246 L HN -0.040 nan 8.230 nan 0.000 0.485 247 G N 0.261 108.977 108.800 -0.140 0.000 2.441 247 G HA2 0.111 4.069 3.960 -0.003 0.000 0.243 247 G HA3 0.111 4.069 3.960 -0.003 0.000 0.243 247 G C 0.141 174.984 174.900 -0.095 0.000 1.281 247 G CA -0.149 44.862 45.100 -0.149 0.000 0.854 247 G HN 0.443 nan 8.290 nan 0.000 0.560 248 N N -0.172 118.474 118.700 -0.090 0.000 2.181 248 N HA 0.104 4.842 4.740 -0.003 0.000 0.207 248 N C -0.477 174.996 175.510 -0.062 0.000 1.182 248 N CA 0.009 53.030 53.050 -0.048 0.000 0.893 248 N CB 1.174 39.647 38.487 -0.024 0.000 1.032 248 N HN 0.379 nan 8.380 nan 0.000 0.513 249 L N 0.690 121.842 121.223 -0.119 0.000 2.549 249 L HA 0.509 4.847 4.340 -0.003 0.000 0.259 249 L C -1.927 174.782 176.870 -0.267 0.000 0.934 249 L CA -0.375 54.376 54.840 -0.149 0.000 0.865 249 L CB 2.080 44.094 42.059 -0.076 0.000 1.352 249 L HN -0.151 nan 8.230 nan 0.000 0.410 250 I N 5.628 125.939 120.570 -0.431 0.000 2.362 250 I HA 0.447 4.615 4.170 -0.003 0.000 0.289 250 I C -0.577 175.322 176.117 -0.362 0.000 0.994 250 I CA -0.507 60.444 61.300 -0.581 0.000 1.158 250 I CB 1.741 39.021 38.000 -1.201 0.000 1.315 250 I HN 0.508 nan 8.210 nan 0.000 0.451 251 I N 6.726 127.177 120.570 -0.199 0.000 2.321 251 I HA 0.201 4.369 4.170 -0.003 0.000 0.291 251 I C -0.969 175.137 176.117 -0.018 0.000 0.998 251 I CA -0.564 60.702 61.300 -0.056 0.000 1.227 251 I CB 1.022 38.984 38.000 -0.062 0.000 1.368 251 I HN 0.467 nan 8.210 nan 0.000 0.466 252 Y N 7.720 128.044 120.300 0.039 0.000 2.342 252 Y HA 0.537 5.085 4.550 -0.003 0.000 0.338 252 Y C -0.320 175.549 175.900 -0.052 0.000 0.965 252 Y CA -0.567 57.551 58.100 0.031 0.000 1.159 252 Y CB 0.932 39.544 38.460 0.255 0.000 1.157 252 Y HN 0.360 nan 8.280 nan 0.000 0.486 253 I N 7.102 127.419 120.570 -0.422 0.000 2.331 253 I HA 0.248 4.416 4.170 -0.003 0.000 0.292 253 I C -0.858 175.127 176.117 -0.221 0.000 0.998 253 I CA -0.342 60.840 61.300 -0.195 0.000 1.267 253 I CB 0.753 38.653 38.000 -0.166 0.000 1.386 253 I HN 0.478 nan 8.210 nan 0.000 0.476 254 F N 3.601 123.604 119.950 0.088 0.000 2.458 254 F HA 0.295 4.820 4.527 -0.003 0.000 0.330 254 F C 0.295 176.119 175.800 0.040 0.000 1.082 254 F CA -0.459 57.609 58.000 0.113 0.000 0.995 254 F CB 1.360 40.420 39.000 0.100 0.000 1.170 254 F HN 0.373 nan 8.300 nan 0.000 0.478 255 D N 3.506 124.054 120.400 0.246 0.000 2.432 255 D HA 0.341 4.979 4.640 -0.003 0.000 0.265 255 D C -2.195 174.146 176.300 0.069 0.000 1.160 255 D CA -2.505 51.562 54.000 0.113 0.000 0.911 255 D CB 1.310 42.162 40.800 0.086 0.000 1.052 255 D HN 0.042 nan 8.370 nan 0.000 0.508 256 P HA -0.131 nan 4.420 nan 0.000 0.221 256 P C 1.302 178.550 177.300 -0.088 0.000 1.145 256 P CA 0.894 63.975 63.100 -0.031 0.000 0.795 256 P CB 0.230 31.901 31.700 -0.047 0.000 0.775 257 S N -0.615 114.985 115.700 -0.167 0.000 2.461 257 S HA -0.115 4.353 4.470 -0.003 0.000 0.228 257 S C 1.115 175.548 174.600 -0.279 0.000 1.005 257 S CA 0.741 58.718 58.200 -0.372 0.000 0.942 257 S CB -0.936 61.787 63.200 -0.795 0.000 0.776 257 S HN 0.189 nan 8.310 nan 0.000 0.514 258 E N -0.790 119.345 120.200 -0.108 0.000 3.496 258 E HA -0.278 4.070 4.350 -0.003 0.000 0.300 258 E C 0.462 177.123 176.600 0.101 0.000 0.877 258 E CA 1.078 57.487 56.400 0.015 0.000 1.050 258 E CB -2.268 27.439 29.700 0.013 0.000 1.532 258 E HN 0.853 nan 8.360 nan 0.000 0.447 259 H N -0.660 118.428 119.070 0.029 0.000 2.491 259 H HA -0.080 4.474 4.556 -0.003 0.000 0.290 259 H C 2.576 177.925 175.328 0.035 0.000 1.050 259 H CA 0.973 57.032 56.048 0.018 0.000 1.309 259 H CB -0.133 29.640 29.762 0.019 0.000 1.392 259 H HN 0.639 nan 8.280 nan 0.000 0.554 260 C N -0.529 118.884 119.300 0.188 0.000 2.419 260 C HA 0.203 4.661 4.460 -0.003 0.000 0.283 260 C C 2.031 177.132 174.990 0.185 0.000 1.373 260 C CA 0.327 59.472 59.018 0.212 0.000 1.781 260 C CB -0.851 27.046 27.740 0.261 0.000 1.886 260 C HN 0.718 nan 8.230 nan 0.000 0.520 261 G N -0.918 107.907 108.800 0.041 0.000 2.141 261 G HA2 -0.100 3.858 3.960 -0.003 0.000 0.195 261 G HA3 -0.100 3.858 3.960 -0.003 0.000 0.195 261 G C -0.513 173.972 174.900 -0.691 0.000 1.012 261 G CA -0.012 44.928 45.100 -0.265 0.000 0.696 261 G HN 0.560 nan 8.290 nan 0.000 0.508 262 F N -0.170 119.724 119.950 -0.094 0.000 2.585 262 F HA 0.501 5.026 4.527 -0.003 0.000 0.319 262 F C -2.281 173.439 175.800 -0.132 0.000 1.165 262 F CA -2.297 55.589 58.000 -0.190 0.000 0.949 262 F CB 2.326 41.041 39.000 -0.475 0.000 1.218 262 F HN -0.154 nan 8.300 nan 0.000 0.453 263 P HA -0.013 nan 4.420 nan 0.000 0.268 263 P C 0.897 178.198 177.300 0.003 0.000 1.208 263 P CA -0.136 62.960 63.100 -0.007 0.000 0.777 263 P CB 0.798 32.480 31.700 -0.030 0.000 0.875 264 L N 3.280 124.492 121.223 -0.018 0.000 2.081 264 L HA -0.247 4.091 4.340 -0.003 0.000 0.212 264 L C 1.708 178.524 176.870 -0.089 0.000 1.080 264 L CA 2.129 56.953 54.840 -0.028 0.000 0.754 264 L CB -1.092 40.918 42.059 -0.081 0.000 0.893 264 L HN 0.305 nan 8.230 nan 0.000 0.433 265 E N -0.183 119.925 120.200 -0.153 0.000 2.110 265 E HA -0.211 4.137 4.350 -0.003 0.000 0.193 265 E C 2.097 178.446 176.600 -0.418 0.000 0.988 265 E CA 1.653 57.872 56.400 -0.302 0.000 0.804 265 E CB -0.293 29.246 29.700 -0.269 0.000 0.745 265 E HN 0.617 nan 8.360 nan 0.000 0.458 266 E N 0.585 120.676 120.200 -0.182 0.000 2.106 266 E HA -0.179 4.169 4.350 -0.003 0.000 0.192 266 E C 2.118 178.837 176.600 0.199 0.000 0.984 266 E CA 0.833 57.222 56.400 -0.019 0.000 0.806 266 E CB -0.061 29.689 29.700 0.085 0.000 0.750 266 E HN 0.362 nan 8.360 nan 0.000 0.458 267 Q N 0.335 120.257 119.800 0.203 0.000 2.119 267 Q HA -0.107 4.231 4.340 -0.003 0.000 0.201 267 Q C 2.227 178.482 176.000 0.426 0.000 0.972 267 Q CA 0.903 56.967 55.803 0.436 0.000 0.847 267 Q CB 0.002 29.017 28.738 0.461 0.000 0.903 267 Q HN 0.327 nan 8.270 nan 0.000 0.433 268 I N -0.118 120.596 120.570 0.239 0.000 2.315 268 I HA -0.286 3.882 4.170 -0.003 0.000 0.248 268 I C 1.925 178.194 176.117 0.254 0.000 1.117 268 I CA 1.261 62.644 61.300 0.139 0.000 1.404 268 I CB -0.249 37.465 38.000 -0.477 0.000 1.071 268 I HN 0.315 nan 8.210 nan 0.000 0.419 269 H N -0.273 118.883 119.070 0.143 0.000 2.353 269 H HA -0.217 4.337 4.556 -0.003 0.000 0.300 269 H C 2.142 177.544 175.328 0.124 0.000 1.090 269 H CA 1.163 57.286 56.048 0.125 0.000 1.327 269 H CB 0.096 29.924 29.762 0.110 0.000 1.383 269 H HN 0.175 nan 8.280 nan 0.000 0.508 270 L N 0.530 121.924 121.223 0.286 0.000 2.046 270 L HA -0.161 4.177 4.340 -0.003 0.000 0.208 270 L C 2.197 179.106 176.870 0.064 0.000 1.077 270 L CA 1.319 56.245 54.840 0.143 0.000 0.747 270 L CB -0.710 41.358 42.059 0.015 0.000 0.896 270 L HN 0.188 nan 8.230 nan 0.000 0.432 271 F N 0.713 120.572 119.950 -0.152 0.000 2.126 271 F HA -0.245 4.280 4.527 -0.003 0.000 0.299 271 F C 2.226 177.911 175.800 -0.191 0.000 1.096 271 F CA 2.155 59.780 58.000 -0.625 0.000 1.255 271 F CB -0.344 38.272 39.000 -0.639 0.000 0.997 271 F HN 0.265 nan 8.300 nan 0.000 0.479 272 E N -0.176 119.957 120.200 -0.113 0.000 2.106 272 E HA -0.239 4.109 4.350 -0.003 0.000 0.192 272 E C 2.167 178.680 176.600 -0.146 0.000 0.984 272 E CA 1.270 57.595 56.400 -0.124 0.000 0.806 272 E CB -0.406 29.395 29.700 0.169 0.000 0.750 272 E HN 0.613 nan 8.360 nan 0.000 0.458 273 E N 0.701 120.862 120.200 -0.065 0.000 2.072 273 E HA -0.145 4.203 4.350 -0.003 0.000 0.191 273 E C 2.110 178.688 176.600 -0.037 0.000 0.985 273 E CA 0.821 57.196 56.400 -0.042 0.000 0.801 273 E CB 0.285 29.986 29.700 0.002 0.000 0.750 273 E HN 0.060 nan 8.360 nan 0.000 0.452 274 V N 0.570 120.469 119.914 -0.025 0.000 2.453 274 V HA -0.208 3.910 4.120 -0.003 0.000 0.247 274 V C 2.353 178.561 176.094 0.190 0.000 1.048 274 V CA 1.822 64.216 62.300 0.157 0.000 1.049 274 V CB -0.615 31.357 31.823 0.249 0.000 0.672 274 V HN 0.448 nan 8.190 nan 0.000 0.457 275 H N 0.216 119.033 119.070 -0.422 0.000 2.456 275 H HA -0.121 4.434 4.556 -0.003 0.000 0.296 275 H C 2.190 177.303 175.328 -0.359 0.000 1.079 275 H CA 1.311 56.877 56.048 -0.804 0.000 1.322 275 H CB 0.119 29.032 29.762 -1.416 0.000 1.388 275 H HN 0.480 nan 8.280 nan 0.000 0.538 276 G N 0.037 108.686 108.800 -0.252 0.000 2.453 276 G HA2 -0.128 3.830 3.960 -0.003 0.000 0.215 276 G HA3 -0.128 3.830 3.960 -0.003 0.000 0.215 276 G C 1.494 176.298 174.900 -0.160 0.000 1.147 276 G CA -0.037 44.929 45.100 -0.224 0.000 0.802 276 G HN 0.332 nan 8.290 nan 0.000 0.535 277 E N -0.017 120.114 120.200 -0.116 0.000 2.274 277 E HA 0.027 4.375 4.350 -0.003 0.000 0.194 277 E C 0.023 176.333 176.600 -0.484 0.000 0.996 277 E CA 0.396 56.621 56.400 -0.293 0.000 0.840 277 E CB -0.001 29.491 29.700 -0.347 0.000 0.772 277 E HN 0.516 nan 8.360 nan 0.000 0.491 278 F N 0.350 120.308 119.950 0.013 0.000 2.739 278 F HA 0.276 4.801 4.527 -0.003 0.000 0.345 278 F C 1.240 177.090 175.800 0.084 0.000 1.373 278 F CA -0.442 57.599 58.000 0.069 0.000 1.160 278 F CB 0.598 39.694 39.000 0.160 0.000 1.137 278 F HN -0.256 nan 8.300 nan 0.000 0.524 279 K N -0.160 120.264 120.400 0.040 0.000 2.280 279 K HA -0.124 4.194 4.320 -0.003 0.000 0.202 279 K C 0.596 177.222 176.600 0.044 0.000 1.047 279 K CA 1.154 57.419 56.287 -0.036 0.000 0.942 279 K CB 0.070 32.510 32.500 -0.100 0.000 0.739 279 K HN 0.333 nan 8.250 nan 0.000 0.457 280 D N 0.304 120.753 120.400 0.082 0.000 2.340 280 D HA 0.086 4.724 4.640 -0.003 0.000 0.217 280 D C 0.006 176.375 176.300 0.115 0.000 1.081 280 D CA 0.386 54.435 54.000 0.082 0.000 0.842 280 D CB 0.376 41.210 40.800 0.056 0.000 0.934 280 D HN 0.120 nan 8.370 nan 0.000 0.511 281 L N 2.026 123.357 121.223 0.179 0.000 2.346 281 L HA 0.381 4.719 4.340 -0.003 0.000 0.274 281 L C -2.277 174.716 176.870 0.204 0.000 1.007 281 L CA -1.976 52.942 54.840 0.130 0.000 0.818 281 L CB 2.296 44.382 42.059 0.044 0.000 1.284 281 L HN -0.295 nan 8.230 nan 0.000 0.424 282 P HA 0.202 nan 4.420 nan 0.000 0.271 282 P C -1.226 176.185 177.300 0.185 0.000 1.218 282 P CA -0.018 63.200 63.100 0.197 0.000 0.780 282 P CB 0.683 32.445 31.700 0.102 0.000 0.901 283 F N 1.317 121.338 119.950 0.118 0.000 2.522 283 F HA 0.483 5.008 4.527 -0.003 0.000 0.324 283 F C 0.150 176.012 175.800 0.102 0.000 1.077 283 F CA -0.835 57.245 58.000 0.134 0.000 0.944 283 F CB 1.762 40.890 39.000 0.214 0.000 1.175 283 F HN 0.063 nan 8.300 nan 0.000 0.468 284 L N 3.915 125.285 121.223 0.244 0.000 2.415 284 L HA 0.612 4.950 4.340 -0.003 0.000 0.268 284 L C -1.439 175.552 176.870 0.200 0.000 0.984 284 L CA -0.516 54.420 54.840 0.160 0.000 0.853 284 L CB 1.221 43.321 42.059 0.068 0.000 1.215 284 L HN 0.310 nan 8.230 nan 0.000 0.419 285 V N 5.658 125.694 119.914 0.205 0.000 2.498 285 V HA 0.478 4.596 4.120 -0.003 0.000 0.279 285 V C 0.027 176.221 176.094 0.167 0.000 1.048 285 V CA -0.421 62.019 62.300 0.234 0.000 0.967 285 V CB 1.444 33.377 31.823 0.183 0.000 0.988 285 V HN 0.523 nan 8.190 nan 0.000 0.473 286 V N 6.353 126.377 119.914 0.184 0.000 2.540 286 V HA 0.482 4.600 4.120 -0.003 0.000 0.302 286 V C -0.160 176.037 176.094 0.172 0.000 1.035 286 V CA -0.477 61.895 62.300 0.120 0.000 0.873 286 V CB 2.073 33.931 31.823 0.059 0.000 0.992 286 V HN 0.682 nan 8.190 nan 0.000 0.428 287 I N 4.602 125.243 120.570 0.119 0.000 2.337 287 I HA 0.323 4.491 4.170 -0.003 0.000 0.285 287 I C 0.192 176.348 176.117 0.065 0.000 1.041 287 I CA -0.197 61.173 61.300 0.117 0.000 1.199 287 I CB 0.987 39.016 38.000 0.049 0.000 1.370 287 I HN 0.589 nan 8.210 nan 0.000 0.470 288 N N 4.171 122.913 118.700 0.070 0.000 2.405 288 N HA 0.217 4.955 4.740 -0.003 0.000 0.269 288 N C 0.114 175.634 175.510 0.017 0.000 1.249 288 N CA -0.153 52.916 53.050 0.033 0.000 0.974 288 N CB 0.573 39.075 38.487 0.025 0.000 1.204 288 N HN 0.280 nan 8.380 nan 0.000 0.565 289 K N -0.522 119.882 120.400 0.007 0.000 3.069 289 K HA -0.159 4.159 4.320 -0.003 0.000 0.267 289 K C 0.881 177.470 176.600 -0.018 0.000 1.082 289 K CA 0.876 57.160 56.287 -0.005 0.000 0.782 289 K CB -1.978 30.505 32.500 -0.029 0.000 1.230 289 K HN 0.565 nan 8.250 nan 0.000 0.488 290 I N -2.129 118.435 120.570 -0.009 0.000 2.756 290 I HA -0.188 3.980 4.170 -0.003 0.000 0.262 290 I C 1.724 177.835 176.117 -0.010 0.000 1.225 290 I CA 1.612 62.903 61.300 -0.014 0.000 1.472 290 I CB -0.284 37.710 38.000 -0.010 0.000 1.094 290 I HN 0.205 nan 8.210 nan 0.000 0.454 291 D N 1.699 122.098 120.400 -0.002 0.000 2.312 291 D HA -0.087 4.551 4.640 -0.003 0.000 0.211 291 D C 1.598 177.907 176.300 0.015 0.000 0.964 291 D CA 0.915 54.918 54.000 0.006 0.000 0.877 291 D CB 0.122 40.928 40.800 0.010 0.000 0.924 291 D HN 0.458 nan 8.370 nan 0.000 0.515 292 V N -0.269 119.653 119.914 0.014 0.000 3.382 292 V HA 0.331 4.449 4.120 -0.003 0.000 0.296 292 V C 0.954 177.039 176.094 -0.016 0.000 1.529 292 V CA -0.101 62.222 62.300 0.039 0.000 1.048 292 V CB 0.484 32.378 31.823 0.118 0.000 0.878 292 V HN 0.341 nan 8.190 nan 0.000 0.442 293 A N 0.119 122.906 122.820 -0.055 0.000 2.351 293 A HA 0.451 4.769 4.320 -0.003 0.000 0.257 293 A C -0.306 177.249 177.584 -0.049 0.000 1.087 293 A CA -0.050 51.934 52.037 -0.088 0.000 0.798 293 A CB 0.117 19.071 19.000 -0.076 0.000 1.033 293 A HN 0.296 nan 8.150 nan 0.000 0.488 294 D N 1.177 121.545 120.400 -0.053 0.000 2.249 294 D HA 0.148 4.786 4.640 -0.003 0.000 0.246 294 D C 0.674 176.953 176.300 -0.034 0.000 1.114 294 D CA -0.317 53.664 54.000 -0.031 0.000 0.854 294 D CB 1.300 42.086 40.800 -0.024 0.000 1.132 294 D HN 0.530 nan 8.370 nan 0.000 0.461 295 E N 1.667 121.851 120.200 -0.027 0.000 2.187 295 E HA -0.252 4.096 4.350 -0.003 0.000 0.199 295 E C 1.472 178.053 176.600 -0.033 0.000 1.004 295 E CA 1.068 57.451 56.400 -0.028 0.000 0.813 295 E CB 0.278 29.965 29.700 -0.022 0.000 0.736 295 E HN 0.501 nan 8.360 nan 0.000 0.468 296 E N 1.404 121.586 120.200 -0.031 0.000 2.021 296 E HA -0.180 4.168 4.350 -0.003 0.000 0.200 296 E C 1.701 178.275 176.600 -0.044 0.000 1.015 296 E CA 1.594 57.975 56.400 -0.033 0.000 0.824 296 E CB -0.374 29.309 29.700 -0.028 0.000 0.762 296 E HN 0.182 nan 8.360 nan 0.000 0.454 297 N N 0.255 118.925 118.700 -0.051 0.000 2.084 297 N HA -0.126 4.612 4.740 -0.003 0.000 0.190 297 N C 2.140 177.603 175.510 -0.078 0.000 1.030 297 N CA 1.511 54.521 53.050 -0.067 0.000 0.849 297 N CB -0.345 38.101 38.487 -0.068 0.000 1.012 297 N HN 0.291 nan 8.380 nan 0.000 0.423 298 I N 1.568 122.097 120.570 -0.068 0.000 2.300 298 I HA -0.297 3.871 4.170 -0.003 0.000 0.252 298 I C 2.125 178.199 176.117 -0.071 0.000 1.119 298 I CA 1.254 62.512 61.300 -0.070 0.000 1.384 298 I CB -0.203 37.766 38.000 -0.052 0.000 1.062 298 I HN 0.144 nan 8.210 nan 0.000 0.426 299 K N 0.324 120.689 120.400 -0.059 0.000 2.062 299 K HA -0.182 4.136 4.320 -0.003 0.000 0.205 299 K C 2.267 178.834 176.600 -0.056 0.000 1.051 299 K CA 1.018 57.274 56.287 -0.051 0.000 0.941 299 K CB -0.166 32.311 32.500 -0.039 0.000 0.719 299 K HN 0.055 nan 8.250 nan 0.000 0.440 300 R N 1.736 122.197 120.500 -0.065 0.000 2.081 300 R HA -0.042 4.296 4.340 -0.003 0.000 0.235 300 R C 1.972 178.223 176.300 -0.082 0.000 1.131 300 R CA 1.246 57.306 56.100 -0.066 0.000 0.960 300 R CB -0.750 29.500 30.300 -0.084 0.000 0.856 300 R HN 0.151 nan 8.270 nan 0.000 0.436 301 L N 0.335 121.474 121.223 -0.140 0.000 1.976 301 L HA -0.176 4.162 4.340 -0.003 0.000 0.209 301 L C 2.331 179.111 176.870 -0.152 0.000 1.071 301 L CA 1.938 56.643 54.840 -0.224 0.000 0.746 301 L CB -0.450 41.423 42.059 -0.309 0.000 0.890 301 L HN 0.370 nan 8.230 nan 0.000 0.432 302 E N -0.254 119.873 120.200 -0.122 0.000 2.097 302 E HA -0.329 4.019 4.350 -0.003 0.000 0.196 302 E C 2.078 178.626 176.600 -0.088 0.000 1.000 302 E CA 1.538 57.878 56.400 -0.100 0.000 0.804 302 E CB -0.099 29.557 29.700 -0.072 0.000 0.740 302 E HN 0.370 nan 8.360 nan 0.000 0.454 303 K N 0.460 120.826 120.400 -0.057 0.000 1.978 303 K HA -0.216 4.102 4.320 -0.003 0.000 0.214 303 K C 2.096 178.673 176.600 -0.039 0.000 1.049 303 K CA 1.690 57.954 56.287 -0.038 0.000 0.939 303 K CB -0.389 32.102 32.500 -0.014 0.000 0.721 303 K HN 0.031 nan 8.250 nan 0.000 0.441 304 F N 1.380 121.237 119.950 -0.155 0.000 2.087 304 F HA -0.289 4.236 4.527 -0.003 0.000 0.299 304 F C 1.785 177.472 175.800 -0.189 0.000 1.100 304 F CA 1.742 59.643 58.000 -0.165 0.000 1.226 304 F CB -0.621 38.246 39.000 -0.222 0.000 0.983 304 F HN -0.118 nan 8.300 nan 0.000 0.479 305 V N 0.837 120.512 119.914 -0.399 0.000 2.233 305 V HA -0.348 3.770 4.120 -0.003 0.000 0.247 305 V C 2.417 178.293 176.094 -0.364 0.000 1.050 305 V CA 2.552 64.552 62.300 -0.499 0.000 1.010 305 V CB -0.822 30.828 31.823 -0.288 0.000 0.637 305 V HN 0.307 nan 8.190 nan 0.000 0.444 306 K N -0.230 120.037 120.400 -0.222 0.000 2.211 306 K HA -0.205 4.113 4.320 -0.003 0.000 0.204 306 K C 1.994 178.497 176.600 -0.161 0.000 1.047 306 K CA 1.532 57.727 56.287 -0.153 0.000 0.935 306 K CB -0.202 32.238 32.500 -0.100 0.000 0.728 306 K HN 0.585 nan 8.250 nan 0.000 0.452 307 E N 0.444 120.519 120.200 -0.209 0.000 2.338 307 E HA -0.098 4.250 4.350 -0.003 0.000 0.197 307 E C 1.179 177.659 176.600 -0.200 0.000 1.007 307 E CA 0.608 56.902 56.400 -0.176 0.000 0.849 307 E CB 0.239 29.845 29.700 -0.157 0.000 0.774 307 E HN 0.119 nan 8.360 nan 0.000 0.506 308 K N -0.408 119.815 120.400 -0.295 0.000 2.404 308 K HA 0.085 4.403 4.320 -0.003 0.000 0.194 308 K C 0.912 177.445 176.600 -0.112 0.000 1.023 308 K CA 0.576 56.731 56.287 -0.219 0.000 1.094 308 K CB 1.127 33.432 32.500 -0.326 0.000 0.841 308 K HN 0.231 nan 8.250 nan 0.000 0.523 309 G N 1.568 110.303 108.800 -0.107 0.000 2.132 309 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.228 309 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.228 309 G C -0.158 174.718 174.900 -0.041 0.000 1.000 309 G CA -0.107 44.961 45.100 -0.053 0.000 0.693 309 G HN 0.209 nan 8.290 nan 0.000 0.515 310 L N -0.089 121.087 121.223 -0.078 0.000 2.346 310 L HA 0.485 4.823 4.340 -0.003 0.000 0.276 310 L C 0.285 177.123 176.870 -0.054 0.000 1.006 310 L CA -0.832 53.980 54.840 -0.047 0.000 0.817 310 L CB 2.054 44.079 42.059 -0.057 0.000 1.272 310 L HN 0.213 nan 8.230 nan 0.000 0.421 311 N N 3.959 122.647 118.700 -0.019 0.000 2.527 311 N HA 0.335 5.073 4.740 -0.003 0.000 0.236 311 N C -2.368 173.138 175.510 -0.007 0.000 0.999 311 N CA -1.353 51.684 53.050 -0.021 0.000 0.935 311 N CB 1.101 39.581 38.487 -0.012 0.000 1.132 311 N HN 0.364 nan 8.380 nan 0.000 0.511 312 P HA 0.176 nan 4.420 nan 0.000 0.274 312 P C -0.724 176.580 177.300 0.007 0.000 1.237 312 P CA -0.077 63.028 63.100 0.008 0.000 0.793 312 P CB 1.600 33.295 31.700 -0.009 0.000 0.977 313 I N 1.205 121.787 120.570 0.020 0.000 2.389 313 I HA 0.277 4.445 4.170 -0.003 0.000 0.288 313 I C 0.618 176.742 176.117 0.011 0.000 0.999 313 I CA -0.914 60.390 61.300 0.008 0.000 1.129 313 I CB 1.587 39.590 38.000 0.004 0.000 1.288 313 I HN 0.145 nan 8.210 nan 0.000 0.444 314 K N 7.387 127.787 120.400 -0.000 0.000 2.322 314 K HA 0.628 4.946 4.320 -0.003 0.000 0.283 314 K C -0.461 176.137 176.600 -0.003 0.000 1.042 314 K CA -0.081 56.205 56.287 -0.000 0.000 0.958 314 K CB 1.232 33.726 32.500 -0.009 0.000 0.984 314 K HN 0.571 nan 8.250 nan 0.000 0.473 315 I N -2.407 118.163 120.570 0.000 0.000 3.334 315 I HA 0.468 4.636 4.170 -0.003 0.000 0.316 315 I C -1.221 174.894 176.117 -0.004 0.000 1.251 315 I CA -0.783 60.513 61.300 -0.006 0.000 0.929 315 I CB 2.439 40.433 38.000 -0.010 0.000 1.317 315 I HN 0.412 nan 8.210 nan 0.000 0.479 316 S N 1.430 117.125 115.700 -0.009 0.000 2.496 316 S HA 0.659 5.127 4.470 -0.003 0.000 0.221 316 S C 0.534 175.129 174.600 -0.009 0.000 1.260 316 S CA 0.070 58.267 58.200 -0.005 0.000 1.181 316 S CB 1.089 64.286 63.200 -0.004 0.000 1.136 316 S HN 1.070 nan 8.310 nan 0.000 0.467 317 A N 4.568 127.383 122.820 -0.009 0.000 1.948 317 A HA -0.023 4.295 4.320 -0.003 0.000 0.220 317 A C 1.918 179.496 177.584 -0.011 0.000 1.177 317 A CA 1.397 53.426 52.037 -0.015 0.000 0.636 317 A CB -0.594 18.398 19.000 -0.015 0.000 0.815 317 A HN 0.794 nan 8.150 nan 0.000 0.449 318 L N -1.191 120.030 121.223 -0.002 0.000 2.027 318 L HA -0.111 4.227 4.340 -0.003 0.000 0.206 318 L C 2.020 178.889 176.870 -0.003 0.000 1.074 318 L CA 1.650 56.490 54.840 0.001 0.000 0.745 318 L CB -0.173 41.892 42.059 0.010 0.000 0.898 318 L HN 0.342 nan 8.230 nan 0.000 0.433 319 K N -0.949 119.449 120.400 -0.004 0.000 2.374 319 K HA 0.157 4.475 4.320 -0.003 0.000 0.196 319 K C 1.026 177.618 176.600 -0.013 0.000 1.023 319 K CA 0.560 56.844 56.287 -0.006 0.000 1.103 319 K CB 0.596 33.095 32.500 -0.003 0.000 0.848 319 K HN 0.455 nan 8.250 nan 0.000 0.528 320 G N 1.582 110.372 108.800 -0.018 0.000 2.184 320 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.264 320 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.264 320 G C 0.240 175.123 174.900 -0.028 0.000 0.975 320 G CA 0.457 45.541 45.100 -0.026 0.000 0.642 320 G HN 0.294 nan 8.290 nan 0.000 0.536 321 T N 0.951 115.492 114.554 -0.021 0.000 2.761 321 T HA 0.458 4.806 4.350 -0.003 0.000 0.287 321 T C 1.672 176.357 174.700 -0.025 0.000 0.931 321 T CA 1.484 63.572 62.100 -0.020 0.000 1.164 321 T CB 0.655 69.515 68.868 -0.014 0.000 0.876 321 T HN 1.913 nan 8.240 nan 0.000 0.534 322 G N 3.292 112.074 108.800 -0.030 0.000 2.217 322 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.246 322 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.246 322 G C 1.044 175.915 174.900 -0.048 0.000 0.990 322 G CA 0.026 45.105 45.100 -0.034 0.000 0.627 322 G HN 0.615 nan 8.290 nan 0.000 0.522 323 I N 2.142 122.679 120.570 -0.055 0.000 2.194 323 I HA -0.124 4.044 4.170 -0.003 0.000 0.246 323 I C 2.250 178.304 176.117 -0.106 0.000 1.093 323 I CA 2.120 63.372 61.300 -0.079 0.000 1.355 323 I CB -0.992 36.959 38.000 -0.081 0.000 1.046 323 I HN 0.269 nan 8.210 nan 0.000 0.413 324 D N 0.451 120.794 120.400 -0.094 0.000 2.219 324 D HA -0.116 4.522 4.640 -0.003 0.000 0.205 324 D C 2.419 178.662 176.300 -0.095 0.000 0.970 324 D CA 0.828 54.765 54.000 -0.106 0.000 0.851 324 D CB 0.067 40.819 40.800 -0.080 0.000 0.943 324 D HN 0.351 nan 8.370 nan 0.000 0.488 325 L N 0.484 121.664 121.223 -0.072 0.000 2.156 325 L HA -0.107 4.231 4.340 -0.003 0.000 0.208 325 L C 2.537 179.366 176.870 -0.068 0.000 1.095 325 L CA 0.431 55.236 54.840 -0.059 0.000 0.770 325 L CB -0.204 41.830 42.059 -0.042 0.000 0.914 325 L HN -0.086 nan 8.230 nan 0.000 0.439 326 V N -0.122 119.745 119.914 -0.079 0.000 2.323 326 V HA -0.268 3.850 4.120 -0.003 0.000 0.244 326 V C 2.536 178.558 176.094 -0.120 0.000 1.041 326 V CA 1.642 63.894 62.300 -0.081 0.000 1.025 326 V CB -0.455 31.322 31.823 -0.077 0.000 0.656 326 V HN 0.388 nan 8.190 nan 0.000 0.451 327 K N -0.033 120.251 120.400 -0.193 0.000 2.032 327 K HA -0.246 4.072 4.320 -0.003 0.000 0.209 327 K C 2.193 178.677 176.600 -0.194 0.000 1.048 327 K CA 1.996 58.096 56.287 -0.312 0.000 0.927 327 K CB -0.132 32.105 32.500 -0.438 0.000 0.712 327 K HN 0.553 nan 8.250 nan 0.000 0.441 328 E N 0.130 120.246 120.200 -0.141 0.000 2.038 328 E HA -0.248 4.100 4.350 -0.003 0.000 0.195 328 E C 1.969 178.519 176.600 -0.083 0.000 1.000 328 E CA 1.547 57.889 56.400 -0.097 0.000 0.803 328 E CB -0.038 29.619 29.700 -0.072 0.000 0.750 328 E HN 0.239 nan 8.360 nan 0.000 0.448 329 E N 0.896 121.053 120.200 -0.071 0.000 2.153 329 E HA -0.148 4.200 4.350 -0.003 0.000 0.194 329 E C 1.783 178.348 176.600 -0.057 0.000 0.988 329 E CA 0.856 57.226 56.400 -0.051 0.000 0.811 329 E CB -0.147 29.533 29.700 -0.033 0.000 0.746 329 E HN 0.271 nan 8.360 nan 0.000 0.466 330 I N -0.103 120.423 120.570 -0.073 0.000 2.142 330 I HA -0.261 3.907 4.170 -0.003 0.000 0.240 330 I C 2.206 178.224 176.117 -0.164 0.000 1.078 330 I CA 1.054 62.307 61.300 -0.078 0.000 1.343 330 I CB -0.271 37.721 38.000 -0.013 0.000 1.046 330 I HN 0.135 nan 8.210 nan 0.000 0.405 331 I N 0.802 121.244 120.570 -0.213 0.000 2.208 331 I HA -0.343 3.825 4.170 -0.003 0.000 0.245 331 I C 2.627 178.668 176.117 -0.127 0.000 1.097 331 I CA 1.528 62.667 61.300 -0.268 0.000 1.363 331 I CB -0.421 37.477 38.000 -0.170 0.000 1.051 331 I HN 0.205 nan 8.210 nan 0.000 0.413 332 K N 0.442 120.791 120.400 -0.086 0.000 2.147 332 K HA -0.156 4.162 4.320 -0.003 0.000 0.205 332 K C 1.928 178.506 176.600 -0.038 0.000 1.049 332 K CA 1.768 58.022 56.287 -0.055 0.000 0.936 332 K CB -0.015 32.460 32.500 -0.041 0.000 0.722 332 K HN 0.260 nan 8.250 nan 0.000 0.446 333 T N 1.003 115.537 114.554 -0.034 0.000 2.937 333 T HA 0.045 4.393 4.350 -0.003 0.000 0.260 333 T C 1.532 176.236 174.700 0.007 0.000 1.051 333 T CA 0.802 62.896 62.100 -0.010 0.000 1.141 333 T CB 0.132 68.998 68.868 -0.004 0.000 0.879 333 T HN 0.166 nan 8.240 nan 0.000 0.459 334 L N 0.168 121.405 121.223 0.023 0.000 2.616 334 L HA 0.357 4.695 4.340 -0.003 0.000 0.229 334 L C 2.485 179.438 176.870 0.139 0.000 1.110 334 L CA -0.023 54.883 54.840 0.110 0.000 0.884 334 L CB -0.256 41.937 42.059 0.224 0.000 1.115 334 L HN 0.082 nan 8.230 nan 0.000 0.481 335 R N 1.552 122.088 120.500 0.061 0.000 2.091 335 R HA -0.131 4.207 4.340 -0.003 0.000 0.238 335 R C -0.474 175.732 176.300 -0.157 0.000 1.136 335 R CA 1.645 57.693 56.100 -0.086 0.000 0.959 335 R CB -0.872 29.323 30.300 -0.175 0.000 0.856 335 R HN 0.212 nan 8.270 nan 0.000 0.437 336 P HA -0.189 nan 4.420 nan 0.000 0.215 336 P C 1.474 178.754 177.300 -0.033 0.000 1.157 336 P CA 0.990 64.056 63.100 -0.057 0.000 0.863 336 P CB -0.200 31.484 31.700 -0.027 0.000 0.787 337 L N 0.117 121.332 121.223 -0.014 0.000 2.079 337 L HA -0.094 4.244 4.340 -0.003 0.000 0.210 337 L C 2.442 179.307 176.870 -0.009 0.000 1.081 337 L CA 2.034 56.873 54.840 -0.002 0.000 0.752 337 L CB -1.600 40.463 42.059 0.007 0.000 0.896 337 L HN -0.089 nan 8.230 nan 0.000 0.433 338 A N -0.806 121.989 122.820 -0.042 0.000 1.933 338 A HA -0.211 4.107 4.320 -0.003 0.000 0.218 338 A C 2.163 179.826 177.584 0.132 0.000 1.175 338 A CA 1.789 53.809 52.037 -0.028 0.000 0.628 338 A CB -0.559 18.331 19.000 -0.183 0.000 0.814 338 A HN 0.628 nan 8.150 nan 0.000 0.444 339 E N -0.553 119.685 120.200 0.063 0.000 2.072 339 E HA -0.176 4.172 4.350 -0.003 0.000 0.190 339 E C 2.073 178.753 176.600 0.133 0.000 0.982 339 E CA 1.281 57.799 56.400 0.195 0.000 0.803 339 E CB -0.125 29.616 29.700 0.068 0.000 0.755 339 E HN 0.671 nan 8.360 nan 0.000 0.453 340 K N 1.011 121.451 120.400 0.067 0.000 2.097 340 K HA -0.133 4.185 4.320 -0.003 0.000 0.206 340 K C 2.044 178.674 176.600 0.051 0.000 1.049 340 K CA 0.943 57.261 56.287 0.051 0.000 0.933 340 K CB 0.062 32.580 32.500 0.031 0.000 0.717 340 K HN -0.062 nan 8.250 nan 0.000 0.442 341 V N 1.259 121.202 119.914 0.048 0.000 2.295 341 V HA -0.246 3.872 4.120 -0.003 0.000 0.246 341 V C 2.432 178.554 176.094 0.046 0.000 1.049 341 V CA 1.965 64.285 62.300 0.033 0.000 1.024 341 V CB -0.714 31.117 31.823 0.013 0.000 0.648 341 V HN 0.527 nan 8.190 nan 0.000 0.447 342 A N 0.086 122.956 122.820 0.083 0.000 1.883 342 A HA -0.274 4.044 4.320 -0.003 0.000 0.217 342 A C 2.345 179.969 177.584 0.067 0.000 1.186 342 A CA 2.186 54.273 52.037 0.083 0.000 0.624 342 A CB -0.547 18.543 19.000 0.151 0.000 0.822 342 A HN 0.531 nan 8.150 nan 0.000 0.444 343 R N -0.316 120.232 120.500 0.080 0.000 2.082 343 R HA -0.160 4.178 4.340 -0.003 0.000 0.234 343 R C 2.116 178.440 176.300 0.039 0.000 1.136 343 R CA 1.717 57.854 56.100 0.062 0.000 0.935 343 R CB -0.506 29.831 30.300 0.062 0.000 0.842 343 R HN 0.682 nan 8.270 nan 0.000 0.430 344 E N 0.504 120.723 120.200 0.033 0.000 2.267 344 E HA -0.241 4.107 4.350 -0.003 0.000 0.197 344 E C 1.871 178.475 176.600 0.007 0.000 0.998 344 E CA 0.997 57.408 56.400 0.018 0.000 0.830 344 E CB -0.029 29.681 29.700 0.016 0.000 0.751 344 E HN 0.269 nan 8.360 nan 0.000 0.491 345 K N 0.634 121.040 120.400 0.011 0.000 2.116 345 K HA -0.078 4.240 4.320 -0.003 0.000 0.203 345 K C 1.926 178.525 176.600 -0.001 0.000 1.052 345 K CA 0.614 56.901 56.287 -0.000 0.000 0.952 345 K CB 0.211 32.713 32.500 0.004 0.000 0.729 345 K HN -0.013 nan 8.250 nan 0.000 0.446 346 I N 1.817 122.399 120.570 0.020 0.000 2.546 346 I HA -0.147 4.021 4.170 -0.003 0.000 0.255 346 I C 1.781 177.913 176.117 0.025 0.000 1.163 346 I CA 1.329 62.653 61.300 0.040 0.000 1.457 346 I CB -0.778 37.251 38.000 0.048 0.000 1.092 346 I HN 0.301 nan 8.210 nan 0.000 0.434 347 E N 0.589 120.794 120.200 0.009 0.000 2.008 347 E HA -0.198 4.150 4.350 -0.003 0.000 0.191 347 E C 2.265 178.841 176.600 -0.039 0.000 0.986 347 E CA 0.918 57.317 56.400 -0.002 0.000 0.807 347 E CB -0.053 29.650 29.700 0.005 0.000 0.766 347 E HN 0.186 nan 8.360 nan 0.000 0.450 348 R N 1.187 121.657 120.500 -0.050 0.000 2.140 348 R HA -0.204 4.134 4.340 -0.003 0.000 0.250 348 R C 2.104 178.304 176.300 -0.167 0.000 1.150 348 R CA 1.845 57.896 56.100 -0.082 0.000 0.966 348 R CB -0.228 30.031 30.300 -0.067 0.000 0.869 348 R HN 0.275 nan 8.270 nan 0.000 0.445 349 E N -0.187 119.873 120.200 -0.233 0.000 2.047 349 E HA -0.134 4.214 4.350 -0.003 0.000 0.191 349 E C 1.976 178.131 176.600 -0.742 0.000 0.987 349 E CA 1.016 57.071 56.400 -0.575 0.000 0.799 349 E CB -0.176 29.207 29.700 -0.528 0.000 0.752 349 E HN 0.255 nan 8.360 nan 0.000 0.449 350 L N 0.843 121.923 121.223 -0.237 0.000 2.189 350 L HA -0.205 4.133 4.340 -0.003 0.000 0.214 350 L C 2.266 179.121 176.870 -0.025 0.000 1.097 350 L CA 1.088 55.954 54.840 0.044 0.000 0.764 350 L CB -0.289 41.830 42.059 0.100 0.000 0.900 350 L HN 0.090 nan 8.230 nan 0.000 0.436 351 R N 0.049 120.491 120.500 -0.097 0.000 2.307 351 R HA -0.049 4.289 4.340 -0.003 0.000 0.199 351 R C 1.636 177.897 176.300 -0.065 0.000 1.000 351 R CA 0.540 56.608 56.100 -0.052 0.000 1.023 351 R CB 0.051 30.323 30.300 -0.045 0.000 0.908 351 R HN 0.525 nan 8.270 nan 0.000 0.473 352 R N -2.216 118.190 120.500 -0.156 0.000 2.531 352 R HA 0.126 4.464 4.340 -0.003 0.000 0.316 352 R C 0.525 176.795 176.300 -0.050 0.000 0.955 352 R CA -0.142 55.891 56.100 -0.112 0.000 1.120 352 R CB -0.001 30.209 30.300 -0.151 0.000 1.361 352 R HN 0.035 nan 8.270 nan 0.000 0.534 353 Y N 1.983 122.278 120.300 -0.008 0.000 2.516 353 Y HA 0.225 4.773 4.550 -0.003 0.000 0.291 353 Y C 0.488 176.366 175.900 -0.038 0.000 1.131 353 Y CA 0.172 58.259 58.100 -0.023 0.000 1.281 353 Y CB 0.274 38.721 38.460 -0.022 0.000 1.013 353 Y HN -0.085 nan 8.280 nan 0.000 0.554 354 R N -0.109 120.458 120.500 0.113 0.000 2.868 354 R HA 0.214 4.552 4.340 -0.003 0.000 0.289 354 R C 1.171 177.505 176.300 0.057 0.000 1.443 354 R CA 0.240 56.365 56.100 0.042 0.000 1.651 354 R CB 0.494 30.837 30.300 0.071 0.000 1.242 354 R HN 0.162 nan 8.270 nan 0.000 0.621 355 S N 0.766 116.483 115.700 0.028 0.000 2.374 355 S HA -0.051 4.417 4.470 -0.003 0.000 0.207 355 S C 0.504 175.208 174.600 0.174 0.000 1.042 355 S CA 0.372 58.611 58.200 0.066 0.000 1.034 355 S CB -0.392 62.831 63.200 0.038 0.000 1.018 355 S HN 0.534 nan 8.310 nan 0.000 0.419 356 Y N 0.000 120.310 120.300 0.016 0.000 2.660 356 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 356 Y CA 0.000 58.107 58.100 0.011 0.000 1.940 356 Y CB 0.000 38.466 38.460 0.010 0.000 1.050 356 Y HN 0.000 nan 8.280 nan 0.000 0.758