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 3aa6_1_B DATA FIRST_RESID 3 DATA SEQUENCE DQQLDCALDL MRRLPPQQIE KNLSDLIDLV PSLCEDLLSS VDQPLKIARD DATA SEQUENCE KVVGKDYLLC DYNRDGDSYR SPWSNKYDPP LEDGAMPSAR LRKLEVEANN DATA SEQUENCE AFDQYRDLYF EGGVSSVYLW DLDHGFAGVI LIKKAGDGSK KIKGCWDSIH DATA SEQUENCE VVEVQEKSSG RTAHYKLTST VMLWLQTNKT GSGTMNLGGS LTRQMEKDET DATA SEQUENCE VSDSSPHIAN IGRLVEDMEN KIRSTLNEIY FGKTKDIVNG LR 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.300 176.300 -0.001 0.000 2.045 3 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 3 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 4 Q N 0.437 120.236 119.800 -0.001 0.000 2.360 4 Q HA 0.191 4.535 4.340 0.008 0.000 0.202 4 Q C 1.479 177.479 176.000 -0.001 0.000 0.915 4 Q CA 0.206 56.009 55.803 -0.001 0.000 0.943 4 Q CB 0.523 29.261 28.738 -0.001 0.000 1.064 4 Q HN 0.441 nan 8.270 nan 0.000 0.511 5 Q N 0.268 120.067 119.800 -0.002 0.000 2.096 5 Q HA -0.193 4.152 4.340 0.008 0.000 0.204 5 Q C 1.936 177.935 176.000 -0.002 0.000 0.982 5 Q CA 1.091 56.893 55.803 -0.003 0.000 0.850 5 Q CB -0.049 28.687 28.738 -0.004 0.000 0.901 5 Q HN 0.294 nan 8.270 nan 0.000 0.422 6 L N 1.209 122.431 121.223 -0.002 0.000 2.056 6 L HA -0.177 4.168 4.340 0.008 0.000 0.207 6 L C 1.798 178.668 176.870 0.001 0.000 1.078 6 L CA 2.048 56.887 54.840 -0.001 0.000 0.749 6 L CB -0.563 41.496 42.059 0.000 0.000 0.901 6 L HN 0.132 nan 8.230 nan 0.000 0.433 7 D N -1.240 119.161 120.400 0.002 0.000 2.104 7 D HA -0.226 4.418 4.640 0.008 0.000 0.194 7 D C 2.226 178.526 176.300 0.001 0.000 0.994 7 D CA 1.838 55.840 54.000 0.002 0.000 0.830 7 D CB -0.240 40.561 40.800 0.002 0.000 0.959 7 D HN 0.483 nan 8.370 nan 0.000 0.452 8 C N 0.335 119.634 119.300 -0.000 0.000 2.425 8 C HA 0.061 4.526 4.460 0.008 0.000 0.277 8 C C 2.883 177.872 174.990 -0.001 0.000 1.280 8 C CA 0.786 59.803 59.018 -0.001 0.000 1.744 8 C CB -1.305 26.433 27.740 -0.002 0.000 1.989 8 C HN 0.455 nan 8.230 nan 0.000 0.491 9 A N 0.413 123.233 122.820 -0.001 0.000 1.902 9 A HA -0.073 4.251 4.320 0.008 0.000 0.217 9 A C 2.113 179.697 177.584 0.001 0.000 1.181 9 A CA 1.403 53.439 52.037 -0.001 0.000 0.623 9 A CB -0.525 18.473 19.000 -0.003 0.000 0.818 9 A HN 0.616 nan 8.150 nan 0.000 0.443 10 L N -0.961 120.263 121.223 0.002 0.000 2.109 10 L HA -0.148 4.197 4.340 0.008 0.000 0.207 10 L C 2.334 179.205 176.870 0.002 0.000 1.086 10 L CA 1.627 56.469 54.840 0.004 0.000 0.760 10 L CB -0.573 41.489 42.059 0.006 0.000 0.910 10 L HN 0.459 nan 8.230 nan 0.000 0.437 11 D N 0.387 120.788 120.400 0.001 0.000 2.123 11 D HA -0.218 4.426 4.640 0.008 0.000 0.196 11 D C 2.348 178.647 176.300 -0.002 0.000 0.992 11 D CA 1.184 55.183 54.000 -0.001 0.000 0.833 11 D CB 0.033 40.832 40.800 -0.002 0.000 0.954 11 D HN 0.157 nan 8.370 nan 0.000 0.455 12 L N -0.252 120.971 121.223 -0.001 0.000 2.042 12 L HA -0.182 4.163 4.340 0.008 0.000 0.210 12 L C 2.377 179.249 176.870 0.003 0.000 1.076 12 L CA 0.749 55.590 54.840 0.000 0.000 0.749 12 L CB -0.315 41.744 42.059 0.000 0.000 0.893 12 L HN 0.272 nan 8.230 nan 0.000 0.432 13 M N -1.051 118.552 119.600 0.005 0.000 2.358 13 M HA -0.136 4.348 4.480 0.008 0.000 0.264 13 M C 2.068 178.373 176.300 0.008 0.000 1.064 13 M CA 1.352 56.658 55.300 0.011 0.000 1.093 13 M CB -0.970 31.639 32.600 0.014 0.000 1.401 13 M HN 0.195 nan 8.290 nan 0.000 0.440 14 R N -0.178 120.322 120.500 -0.000 0.000 2.276 14 R HA 0.041 4.386 4.340 0.008 0.000 0.203 14 R C 1.822 178.114 176.300 -0.013 0.000 1.017 14 R CA 0.605 56.700 56.100 -0.009 0.000 1.010 14 R CB 0.052 30.345 30.300 -0.011 0.000 0.900 14 R HN 0.489 nan 8.270 nan 0.000 0.469 15 R N -0.662 119.834 120.500 -0.007 0.000 2.276 15 R HA 0.272 4.616 4.340 0.008 0.000 0.195 15 R C 0.535 176.833 176.300 -0.005 0.000 0.908 15 R CA -0.183 55.911 56.100 -0.010 0.000 1.083 15 R CB 0.209 30.504 30.300 -0.009 0.000 1.182 15 R HN -0.017 nan 8.270 nan 0.000 0.608 16 L N 3.578 124.803 121.223 0.003 0.000 2.485 16 L HA 0.128 4.473 4.340 0.008 0.000 0.275 16 L C -2.080 174.801 176.870 0.018 0.000 1.207 16 L CA -1.727 53.118 54.840 0.009 0.000 0.855 16 L CB -0.058 42.009 42.059 0.012 0.000 1.114 16 L HN -0.245 nan 8.230 nan 0.000 0.485 17 P HA -0.018 nan 4.420 nan 0.000 0.261 17 P C -1.909 175.436 177.300 0.074 0.000 1.183 17 P CA -0.726 62.396 63.100 0.036 0.000 0.761 17 P CB 0.196 31.917 31.700 0.034 0.000 0.785 18 P HA -0.122 nan 4.420 nan 0.000 0.226 18 P C 1.029 178.532 177.300 0.338 0.000 1.153 18 P CA 1.105 64.345 63.100 0.233 0.000 0.777 18 P CB 0.177 32.000 31.700 0.204 0.000 0.794 19 Q N -0.144 119.802 119.800 0.244 0.000 2.308 19 Q HA -0.161 4.184 4.340 0.008 0.000 0.209 19 Q C 1.264 177.285 176.000 0.036 0.000 0.985 19 Q CA 1.441 57.333 55.803 0.148 0.000 0.881 19 Q CB -0.684 28.117 28.738 0.105 0.000 0.917 19 Q HN 0.332 nan 8.270 nan 0.000 0.443 20 Q N -1.000 118.827 119.800 0.045 0.000 2.186 20 Q HA 0.278 4.623 4.340 0.008 0.000 0.241 20 Q C 0.874 176.883 176.000 0.015 0.000 0.849 20 Q CA -0.118 55.691 55.803 0.009 0.000 1.053 20 Q CB 0.252 28.996 28.738 0.011 0.000 1.146 20 Q HN 0.352 nan 8.270 nan 0.000 0.475 21 I N 0.255 120.848 120.570 0.039 0.000 2.194 21 I HA -0.401 3.773 4.170 0.008 0.000 0.246 21 I C 1.415 177.543 176.117 0.018 0.000 1.093 21 I CA 1.701 63.040 61.300 0.065 0.000 1.355 21 I CB 0.420 38.519 38.000 0.164 0.000 1.046 21 I HN 0.375 nan 8.210 nan 0.000 0.413 22 E N 0.148 120.335 120.200 -0.023 0.000 2.046 22 E HA -0.273 4.082 4.350 0.008 0.000 0.190 22 E C 2.093 178.682 176.600 -0.019 0.000 0.982 22 E CA 1.039 57.422 56.400 -0.028 0.000 0.800 22 E CB -0.110 29.555 29.700 -0.057 0.000 0.756 22 E HN 0.233 nan 8.360 nan 0.000 0.449 23 K N 1.230 121.618 120.400 -0.021 0.000 2.097 23 K HA -0.103 4.222 4.320 0.008 0.000 0.205 23 K C 1.698 178.295 176.600 -0.006 0.000 1.050 23 K CA 1.076 57.355 56.287 -0.014 0.000 0.938 23 K CB -0.042 32.449 32.500 -0.015 0.000 0.718 23 K HN -0.009 nan 8.250 nan 0.000 0.442 24 N N 0.577 119.278 118.700 0.001 0.000 2.069 24 N HA -0.183 4.562 4.740 0.008 0.000 0.191 24 N C 1.572 177.083 175.510 0.003 0.000 1.031 24 N CA 1.315 54.369 53.050 0.006 0.000 0.852 24 N CB -0.436 38.062 38.487 0.017 0.000 1.018 24 N HN 0.169 nan 8.380 nan 0.000 0.423 25 L N 0.751 121.976 121.223 0.003 0.000 2.056 25 L HA -0.025 4.320 4.340 0.008 0.000 0.207 25 L C 2.362 179.228 176.870 -0.007 0.000 1.078 25 L CA 1.555 56.394 54.840 -0.001 0.000 0.749 25 L CB -1.088 40.971 42.059 -0.000 0.000 0.901 25 L HN 0.078 nan 8.230 nan 0.000 0.433 26 S N -0.821 114.874 115.700 -0.008 0.000 2.368 26 S HA -0.203 4.271 4.470 0.008 0.000 0.225 26 S C 1.742 176.337 174.600 -0.010 0.000 1.030 26 S CA 1.566 59.759 58.200 -0.011 0.000 0.999 26 S CB -0.472 62.721 63.200 -0.012 0.000 0.844 26 S HN 0.602 nan 8.310 nan 0.000 0.459 27 D N 1.172 121.567 120.400 -0.008 0.000 2.117 27 D HA -0.037 4.608 4.640 0.008 0.000 0.197 27 D C 2.000 178.296 176.300 -0.007 0.000 0.987 27 D CA 0.831 54.827 54.000 -0.007 0.000 0.829 27 D CB -0.434 40.363 40.800 -0.005 0.000 0.961 27 D HN 0.371 nan 8.370 nan 0.000 0.460 28 L N 0.408 121.627 121.223 -0.006 0.000 2.046 28 L HA -0.137 4.208 4.340 0.008 0.000 0.208 28 L C 2.476 179.341 176.870 -0.010 0.000 1.077 28 L CA 0.737 55.573 54.840 -0.007 0.000 0.747 28 L CB -0.215 41.841 42.059 -0.005 0.000 0.896 28 L HN 0.021 nan 8.230 nan 0.000 0.432 29 I N -0.292 120.270 120.570 -0.012 0.000 2.286 29 I HA -0.310 3.865 4.170 0.008 0.000 0.248 29 I C 1.992 178.100 176.117 -0.015 0.000 1.115 29 I CA 1.144 62.435 61.300 -0.016 0.000 1.392 29 I CB -0.345 37.644 38.000 -0.019 0.000 1.065 29 I HN 0.266 nan 8.210 nan 0.000 0.418 30 D N 0.523 120.916 120.400 -0.013 0.000 2.144 30 D HA -0.159 4.485 4.640 0.008 0.000 0.199 30 D C 2.001 178.295 176.300 -0.010 0.000 0.984 30 D CA 1.047 55.040 54.000 -0.012 0.000 0.834 30 D CB -0.212 40.581 40.800 -0.011 0.000 0.955 30 D HN 0.198 nan 8.370 nan 0.000 0.465 31 L N 0.490 121.708 121.223 -0.009 0.000 2.093 31 L HA -0.059 4.286 4.340 0.008 0.000 0.208 31 L C 0.824 177.689 176.870 -0.009 0.000 1.085 31 L CA 1.078 55.913 54.840 -0.008 0.000 0.755 31 L CB 0.167 42.222 42.059 -0.007 0.000 0.904 31 L HN -0.042 nan 8.230 nan 0.000 0.435 32 V N -4.537 115.371 119.914 -0.010 0.000 2.384 32 V HA 0.428 4.552 4.120 0.008 0.000 0.257 32 V C -1.900 174.186 176.094 -0.013 0.000 0.969 32 V CA -1.239 61.054 62.300 -0.011 0.000 0.910 32 V CB 0.220 32.037 31.823 -0.009 0.000 1.150 32 V HN -0.001 nan 8.190 nan 0.000 0.481 33 P HA -0.143 nan 4.420 nan 0.000 0.217 33 P C 1.885 179.173 177.300 -0.019 0.000 1.148 33 P CA 2.146 65.236 63.100 -0.017 0.000 0.828 33 P CB 0.151 31.842 31.700 -0.016 0.000 0.783 34 S N -1.474 114.216 115.700 -0.017 0.000 2.515 34 S HA -0.020 4.455 4.470 0.008 0.000 0.231 34 S C 1.581 176.170 174.600 -0.019 0.000 0.987 34 S CA 0.648 58.837 58.200 -0.017 0.000 0.936 34 S CB -1.221 61.970 63.200 -0.014 0.000 0.766 34 S HN 0.128 nan 8.310 nan 0.000 0.528 35 L N 0.686 121.898 121.223 -0.018 0.000 2.607 35 L HA 0.194 4.539 4.340 0.008 0.000 0.228 35 L C 2.412 179.267 176.870 -0.026 0.000 1.123 35 L CA -0.155 54.674 54.840 -0.019 0.000 0.890 35 L CB -0.354 41.696 42.059 -0.015 0.000 1.103 35 L HN 0.524 nan 8.230 nan 0.000 0.468 36 C N 0.740 120.022 119.300 -0.029 0.000 2.376 36 C HA -0.263 4.201 4.460 0.008 0.000 0.275 36 C C 2.700 177.661 174.990 -0.048 0.000 1.200 36 C CA 2.090 61.086 59.018 -0.037 0.000 1.756 36 C CB -0.301 27.416 27.740 -0.038 0.000 2.050 36 C HN 0.706 nan 8.230 nan 0.000 0.460 37 E N -0.110 120.060 120.200 -0.051 0.000 2.051 37 E HA -0.239 4.115 4.350 0.008 0.000 0.192 37 E C 1.726 178.288 176.600 -0.063 0.000 0.991 37 E CA 1.935 58.296 56.400 -0.065 0.000 0.799 37 E CB -0.269 29.395 29.700 -0.060 0.000 0.748 37 E HN 0.632 nan 8.360 nan 0.000 0.449 38 D N 0.343 120.718 120.400 -0.043 0.000 2.144 38 D HA -0.142 4.503 4.640 0.008 0.000 0.199 38 D C 2.116 178.395 176.300 -0.035 0.000 0.984 38 D CA 0.802 54.782 54.000 -0.033 0.000 0.834 38 D CB -0.087 40.702 40.800 -0.018 0.000 0.955 38 D HN 0.289 nan 8.370 nan 0.000 0.465 39 L N 0.211 121.412 121.223 -0.036 0.000 2.072 39 L HA -0.080 4.264 4.340 0.008 0.000 0.205 39 L C 2.555 179.396 176.870 -0.048 0.000 1.079 39 L CA 0.501 55.321 54.840 -0.032 0.000 0.752 39 L CB -0.300 41.744 42.059 -0.025 0.000 0.906 39 L HN 0.016 nan 8.230 nan 0.000 0.436 40 L N -1.142 120.040 121.223 -0.069 0.000 2.131 40 L HA -0.206 4.138 4.340 0.008 0.000 0.210 40 L C 2.724 179.501 176.870 -0.154 0.000 1.092 40 L CA 1.095 55.875 54.840 -0.099 0.000 0.759 40 L CB -0.450 41.544 42.059 -0.109 0.000 0.903 40 L HN 0.212 nan 8.230 nan 0.000 0.435 41 S N -1.231 114.381 115.700 -0.147 0.000 2.414 41 S HA -0.059 4.416 4.470 0.008 0.000 0.227 41 S C 1.903 176.451 174.600 -0.087 0.000 1.022 41 S CA 1.234 59.325 58.200 -0.181 0.000 0.958 41 S CB 0.140 63.270 63.200 -0.116 0.000 0.797 41 S HN 0.378 nan 8.310 nan 0.000 0.493 42 S N 0.059 115.736 115.700 -0.038 0.000 2.523 42 S HA 0.322 4.796 4.470 0.008 0.000 0.217 42 S C -0.110 174.499 174.600 0.015 0.000 0.996 42 S CA -0.279 57.927 58.200 0.010 0.000 0.921 42 S CB 1.100 64.309 63.200 0.015 0.000 0.829 42 S HN 0.224 nan 8.310 nan 0.000 0.495 43 V N 3.837 123.749 119.914 -0.003 0.000 2.311 43 V HA 0.293 4.418 4.120 0.008 0.000 0.275 43 V C -0.528 175.579 176.094 0.020 0.000 1.022 43 V CA -1.032 61.275 62.300 0.011 0.000 0.830 43 V CB 1.088 32.914 31.823 0.004 0.000 1.012 43 V HN 0.223 nan 8.190 nan 0.000 0.452 44 D N 4.040 124.467 120.400 0.045 0.000 2.399 44 D HA 0.265 4.910 4.640 0.008 0.000 0.241 44 D C -0.008 176.334 176.300 0.070 0.000 1.133 44 D CA 0.218 54.257 54.000 0.065 0.000 0.890 44 D CB 0.982 41.826 40.800 0.072 0.000 1.201 44 D HN 0.431 nan 8.370 nan 0.000 0.432 45 Q N 0.738 120.582 119.800 0.074 0.000 2.423 45 Q HA 0.405 4.749 4.340 0.008 0.000 0.278 45 Q C -2.482 173.572 176.000 0.090 0.000 1.097 45 Q CA -1.843 54.003 55.803 0.071 0.000 0.809 45 Q CB 1.637 30.393 28.738 0.030 0.000 1.391 45 Q HN 0.073 nan 8.270 nan 0.000 0.428 46 P HA 0.018 nan 4.420 nan 0.000 0.265 46 P C -0.427 176.890 177.300 0.028 0.000 1.187 46 P CA 0.252 63.393 63.100 0.068 0.000 0.766 46 P CB 0.402 32.045 31.700 -0.094 0.000 0.820 47 L N 3.158 124.413 121.223 0.053 0.000 2.397 47 L HA 0.223 4.567 4.340 0.008 0.000 0.271 47 L C 0.925 177.778 176.870 -0.029 0.000 1.148 47 L CA 0.087 54.943 54.840 0.026 0.000 0.825 47 L CB 0.126 42.224 42.059 0.065 0.000 1.117 47 L HN 0.284 nan 8.230 nan 0.000 0.456 48 K N 3.344 123.694 120.400 -0.085 0.000 2.207 48 K HA 0.584 4.909 4.320 0.008 0.000 0.255 48 K C -0.881 175.625 176.600 -0.157 0.000 0.941 48 K CA -0.627 55.581 56.287 -0.130 0.000 0.825 48 K CB 2.278 34.665 32.500 -0.188 0.000 1.119 48 K HN 0.396 nan 8.250 nan 0.000 0.430 49 I N 2.370 122.859 120.570 -0.135 0.000 2.342 49 I HA 0.302 4.476 4.170 0.008 0.000 0.291 49 I C -0.043 175.935 176.117 -0.231 0.000 1.010 49 I CA -0.217 60.995 61.300 -0.145 0.000 1.308 49 I CB 1.485 39.448 38.000 -0.061 0.000 1.400 49 I HN 0.659 nan 8.210 nan 0.000 0.488 50 A N 5.904 128.480 122.820 -0.407 0.000 2.386 50 A HA 0.853 5.178 4.320 0.008 0.000 0.308 50 A C -0.707 176.742 177.584 -0.224 0.000 1.128 50 A CA -0.715 51.077 52.037 -0.408 0.000 0.789 50 A CB 1.516 20.139 19.000 -0.629 0.000 1.325 50 A HN 0.600 nan 8.150 nan 0.000 0.437 51 R N 1.057 121.563 120.500 0.010 0.000 2.255 51 R HA 0.358 4.702 4.340 0.008 0.000 0.326 51 R C -1.254 175.266 176.300 0.367 0.000 0.986 51 R CA -0.558 55.645 56.100 0.172 0.000 0.847 51 R CB 0.730 31.088 30.300 0.097 0.000 1.111 51 R HN 0.697 nan 8.270 nan 0.000 0.452 52 D N 3.787 124.456 120.400 0.449 0.000 2.365 52 D HA 0.080 4.725 4.640 0.008 0.000 0.237 52 D C -0.152 176.254 176.300 0.177 0.000 1.190 52 D CA -0.110 54.088 54.000 0.330 0.000 0.867 52 D CB 0.973 41.935 40.800 0.270 0.000 1.050 52 D HN 0.322 nan 8.370 nan 0.000 0.491 53 K N 2.767 123.253 120.400 0.143 0.000 2.486 53 K HA 0.034 4.358 4.320 0.008 0.000 0.194 53 K C 1.458 178.099 176.600 0.067 0.000 1.033 53 K CA 0.193 56.535 56.287 0.092 0.000 1.004 53 K CB 0.349 32.900 32.500 0.085 0.000 0.798 53 K HN 0.316 nan 8.250 nan 0.000 0.495 54 V N 0.553 120.508 119.914 0.069 0.000 2.500 54 V HA -0.095 4.029 4.120 0.008 0.000 0.243 54 V C 2.056 178.175 176.094 0.043 0.000 1.039 54 V CA 1.311 63.642 62.300 0.052 0.000 1.053 54 V CB 0.116 31.969 31.823 0.051 0.000 0.695 54 V HN 0.141 nan 8.190 nan 0.000 0.463 55 V N -2.377 117.566 119.914 0.048 0.000 3.661 55 V HA 0.583 4.708 4.120 0.008 0.000 0.271 55 V C 1.347 177.427 176.094 -0.024 0.000 1.315 55 V CA 0.716 63.024 62.300 0.014 0.000 1.072 55 V CB -0.088 31.750 31.823 0.024 0.000 0.830 55 V HN 0.740 nan 8.190 nan 0.000 0.443 56 G N 0.872 109.675 108.800 0.005 0.000 2.198 56 G HA2 -0.246 3.718 3.960 0.008 0.000 0.257 56 G HA3 -0.246 3.718 3.960 0.008 0.000 0.257 56 G C -0.058 174.811 174.900 -0.051 0.000 1.042 56 G CA 0.664 45.761 45.100 -0.006 0.000 0.791 56 G HN 0.682 nan 8.290 nan 0.000 0.502 57 K N -0.089 120.270 120.400 -0.069 0.000 2.328 57 K HA 0.453 4.777 4.320 0.008 0.000 0.246 57 K C -0.768 175.893 176.600 0.102 0.000 0.955 57 K CA -1.106 55.073 56.287 -0.179 0.000 0.817 57 K CB 1.378 33.429 32.500 -0.750 0.000 1.208 57 K HN 0.057 nan 8.250 nan 0.000 0.432 58 D N 1.592 122.070 120.400 0.130 0.000 2.341 58 D HA 0.189 4.834 4.640 0.008 0.000 0.245 58 D C -0.566 176.081 176.300 0.579 0.000 1.106 58 D CA 0.417 54.581 54.000 0.273 0.000 0.905 58 D CB 0.646 41.525 40.800 0.133 0.000 1.202 58 D HN 0.330 nan 8.370 nan 0.000 0.426 59 Y N -1.270 119.217 120.300 0.311 0.000 2.644 59 Y HA 0.636 5.190 4.550 0.008 0.000 0.338 59 Y C -1.663 174.343 175.900 0.177 0.000 1.119 59 Y CA -1.343 56.941 58.100 0.308 0.000 1.060 59 Y CB 0.799 39.427 38.460 0.281 0.000 1.294 59 Y HN 0.151 nan 8.280 nan 0.000 0.472 60 L N 2.921 124.270 121.223 0.211 0.000 2.329 60 L HA 0.575 4.919 4.340 0.008 0.000 0.279 60 L C -0.836 176.083 176.870 0.082 0.000 1.014 60 L CA -0.975 53.909 54.840 0.072 0.000 0.814 60 L CB 1.821 43.963 42.059 0.139 0.000 1.257 60 L HN 0.567 nan 8.230 nan 0.000 0.424 61 L N 3.128 124.270 121.223 -0.136 0.000 2.295 61 L HA 0.686 5.030 4.340 0.008 0.000 0.285 61 L C -0.148 176.672 176.870 -0.083 0.000 1.035 61 L CA -0.527 54.156 54.840 -0.263 0.000 0.806 61 L CB 1.346 42.952 42.059 -0.755 0.000 1.214 61 L HN 0.818 nan 8.230 nan 0.000 0.426 62 C N -0.694 118.644 119.300 0.064 0.000 3.293 62 C HA 0.329 4.794 4.460 0.008 0.000 0.362 62 C C 1.191 176.268 174.990 0.146 0.000 1.539 62 C CA -0.683 58.403 59.018 0.114 0.000 1.201 62 C CB 1.441 29.278 27.740 0.161 0.000 1.770 62 C HN 0.875 nan 8.230 nan 0.000 0.440 63 D N -0.810 119.586 120.400 -0.006 0.000 2.182 63 D HA -0.107 4.537 4.640 0.008 0.000 0.201 63 D C 1.406 177.541 176.300 -0.276 0.000 0.986 63 D CA 1.845 55.740 54.000 -0.174 0.000 0.847 63 D CB -0.221 40.379 40.800 -0.334 0.000 0.942 63 D HN 0.684 nan 8.370 nan 0.000 0.467 64 Y N 0.087 120.329 120.300 -0.098 0.000 2.403 64 Y HA -0.094 4.460 4.550 0.007 0.000 0.291 64 Y C 1.701 177.420 175.900 -0.302 0.000 1.143 64 Y CA 1.090 59.057 58.100 -0.222 0.000 1.257 64 Y CB -0.194 38.214 38.460 -0.086 0.000 0.984 64 Y HN 0.164 nan 8.280 nan 0.000 0.550 65 N N -0.026 118.549 118.700 -0.209 0.000 2.204 65 N HA 0.038 4.783 4.740 0.008 0.000 0.219 65 N C -0.027 175.392 175.510 -0.151 0.000 1.151 65 N CA -0.111 52.689 53.050 -0.418 0.000 0.867 65 N CB 0.061 37.824 38.487 -1.208 0.000 1.043 65 N HN 0.192 nan 8.380 nan 0.000 0.516 66 R N 0.417 120.821 120.500 -0.160 0.000 2.457 66 R HA 0.258 4.603 4.340 0.008 0.000 0.284 66 R C -1.470 174.710 176.300 -0.199 0.000 1.024 66 R CA -0.288 55.580 56.100 -0.387 0.000 1.025 66 R CB 0.729 30.744 30.300 -0.475 0.000 1.063 66 R HN -0.029 nan 8.270 nan 0.000 0.493 67 D N 2.245 122.514 120.400 -0.218 0.000 2.763 67 D HA 0.322 4.967 4.640 0.008 0.000 0.235 67 D C 0.314 176.433 176.300 -0.303 0.000 1.334 67 D CA 0.877 54.719 54.000 -0.263 0.000 0.950 67 D CB 1.503 42.078 40.800 -0.375 0.000 1.433 67 D HN 0.763 nan 8.370 nan 0.000 0.580 68 G N 4.474 113.130 108.800 -0.239 0.000 2.591 68 G HA2 -0.294 3.670 3.960 0.008 0.000 0.298 68 G HA3 -0.294 3.670 3.960 0.008 0.000 0.298 68 G C 0.429 175.206 174.900 -0.204 0.000 1.195 68 G CA 0.479 45.462 45.100 -0.195 0.000 0.989 68 G HN 0.582 nan 8.290 nan 0.000 0.551 69 D N 1.341 121.644 120.400 -0.161 0.000 2.368 69 D HA 0.355 4.999 4.640 0.008 0.000 0.218 69 D C 0.596 176.819 176.300 -0.128 0.000 1.112 69 D CA 0.645 54.570 54.000 -0.124 0.000 0.834 69 D CB 0.520 41.297 40.800 -0.039 0.000 0.953 69 D HN 0.234 nan 8.370 nan 0.000 0.505 70 S N -0.063 115.517 115.700 -0.199 0.000 2.593 70 S HA 0.515 4.990 4.470 0.008 0.000 0.297 70 S C -0.684 173.828 174.600 -0.147 0.000 1.112 70 S CA -0.529 57.656 58.200 -0.026 0.000 1.043 70 S CB 1.313 64.554 63.200 0.067 0.000 1.054 70 S HN 0.029 nan 8.310 nan 0.000 0.516 71 Y N 0.620 121.078 120.300 0.265 0.000 2.446 71 Y HA 0.514 5.069 4.550 0.008 0.000 0.345 71 Y C 0.366 176.240 175.900 -0.044 0.000 0.984 71 Y CA -0.920 57.276 58.100 0.161 0.000 1.058 71 Y CB 1.163 39.705 38.460 0.137 0.000 1.220 71 Y HN 0.490 nan 8.280 nan 0.000 0.455 72 R N 1.482 121.766 120.500 -0.359 0.000 2.265 72 R HA 0.408 4.753 4.340 0.008 0.000 0.314 72 R C -0.223 175.883 176.300 -0.323 0.000 1.053 72 R CA -0.247 55.424 56.100 -0.714 0.000 0.931 72 R CB 0.835 30.524 30.300 -1.019 0.000 1.024 72 R HN 0.718 nan 8.270 nan 0.000 0.457 73 S N 4.808 120.222 115.700 -0.477 0.000 2.545 73 S HA 0.253 4.728 4.470 0.008 0.000 0.275 73 S C -1.500 172.866 174.600 -0.390 0.000 1.299 73 S CA -1.623 56.117 58.200 -0.767 0.000 1.048 73 S CB 1.219 63.865 63.200 -0.925 0.000 0.938 73 S HN 0.621 nan 8.310 nan 0.000 0.496 74 P HA 0.057 nan 4.420 nan 0.000 0.236 74 P C 0.404 177.348 177.300 -0.594 0.000 1.177 74 P CA 0.616 63.373 63.100 -0.572 0.000 0.773 74 P CB -0.010 31.102 31.700 -0.981 0.000 0.878 75 W N 1.340 122.577 121.300 -0.106 0.000 2.560 75 W HA -0.008 4.656 4.660 0.007 0.000 0.303 75 W C 2.733 179.212 176.519 -0.068 0.000 1.151 75 W CA 1.039 58.342 57.345 -0.070 0.000 1.426 75 W CB -1.191 28.235 29.460 -0.057 0.000 1.135 75 W HN -0.067 nan 8.180 nan 0.000 0.522 76 S N 0.034 115.796 115.700 0.104 0.000 2.528 76 S HA 0.014 4.488 4.470 0.008 0.000 0.219 76 S C 0.877 175.469 174.600 -0.014 0.000 0.985 76 S CA 0.587 58.812 58.200 0.042 0.000 0.914 76 S CB -0.547 62.669 63.200 0.026 0.000 0.776 76 S HN 0.350 nan 8.310 nan 0.000 0.526 77 N N 1.130 119.786 118.700 -0.074 0.000 2.740 77 N HA -0.163 4.582 4.740 0.008 0.000 0.248 77 N C -0.889 174.571 175.510 -0.083 0.000 1.062 77 N CA 0.862 53.860 53.050 -0.087 0.000 0.704 77 N CB -1.510 36.956 38.487 -0.035 0.000 0.968 77 N HN 0.710 nan 8.380 nan 0.000 0.547 78 K N 0.007 120.336 120.400 -0.118 0.000 2.385 78 K HA 0.365 4.689 4.320 0.008 0.000 0.248 78 K C -0.756 175.771 176.600 -0.122 0.000 0.955 78 K CA -0.669 55.587 56.287 -0.051 0.000 0.816 78 K CB 1.153 33.656 32.500 0.006 0.000 1.250 78 K HN 0.024 nan 8.250 nan 0.000 0.434 79 Y N 0.528 120.831 120.300 0.005 0.000 2.301 79 Y HA 0.187 4.742 4.550 0.008 0.000 0.325 79 Y C 0.033 175.968 175.900 0.058 0.000 1.203 79 Y CA 0.178 58.292 58.100 0.024 0.000 1.255 79 Y CB 1.108 39.565 38.460 -0.005 0.000 1.232 79 Y HN 0.477 nan 8.280 nan 0.000 0.501 80 D N 3.250 123.814 120.400 0.274 0.000 2.788 80 D HA 0.366 5.010 4.640 0.008 0.000 0.247 80 D C -2.905 173.539 176.300 0.241 0.000 1.236 80 D CA -2.382 51.757 54.000 0.231 0.000 0.898 80 D CB 1.893 42.837 40.800 0.241 0.000 1.401 80 D HN 0.073 nan 8.370 nan 0.000 0.549 81 P HA 0.187 nan 4.420 nan 0.000 0.269 81 P C -2.540 174.827 177.300 0.112 0.000 1.217 81 P CA -0.823 62.345 63.100 0.114 0.000 0.783 81 P CB -0.039 31.705 31.700 0.073 0.000 0.898 82 P HA 0.099 nan 4.420 nan 0.000 0.267 82 P C -0.629 176.692 177.300 0.036 0.000 1.200 82 P CA 0.723 63.873 63.100 0.083 0.000 0.772 82 P CB 0.369 32.104 31.700 0.059 0.000 0.855 83 L N 1.981 123.213 121.223 0.015 0.000 2.354 83 L HA 0.295 4.640 4.340 0.008 0.000 0.269 83 L C 1.534 178.369 176.870 -0.058 0.000 1.005 83 L CA -0.602 54.187 54.840 -0.085 0.000 0.819 83 L CB 2.156 44.045 42.059 -0.284 0.000 1.311 83 L HN 0.290 nan 8.230 nan 0.000 0.423 84 E N 1.268 121.428 120.200 -0.067 0.000 2.106 84 E HA -0.174 4.181 4.350 0.008 0.000 0.192 84 E C 0.232 176.801 176.600 -0.052 0.000 0.984 84 E CA 1.533 57.907 56.400 -0.045 0.000 0.806 84 E CB 0.299 29.974 29.700 -0.042 0.000 0.750 84 E HN 0.665 nan 8.360 nan 0.000 0.458 85 D N -1.437 118.905 120.400 -0.098 0.000 2.865 85 D HA 0.176 4.820 4.640 0.008 0.000 0.347 85 D C 0.227 176.436 176.300 -0.152 0.000 1.498 85 D CA -0.170 53.775 54.000 -0.090 0.000 0.787 85 D CB -0.328 40.424 40.800 -0.080 0.000 1.190 85 D HN 0.123 nan 8.370 nan 0.000 0.445 86 G N 0.270 108.926 108.800 -0.241 0.000 2.491 86 G HA2 0.436 4.401 3.960 0.008 0.000 0.242 86 G HA3 0.436 4.401 3.960 0.008 0.000 0.242 86 G C 0.352 175.213 174.900 -0.066 0.000 1.266 86 G CA -0.241 44.572 45.100 -0.478 0.000 0.844 86 G HN 0.451 nan 8.290 nan 0.000 0.571 87 A N 2.923 125.734 122.820 -0.014 0.000 2.522 87 A HA 0.494 4.819 4.320 0.008 0.000 0.256 87 A C 0.457 178.166 177.584 0.209 0.000 1.086 87 A CA 0.308 52.401 52.037 0.094 0.000 0.763 87 A CB -0.033 18.998 19.000 0.051 0.000 1.024 87 A HN 0.531 nan 8.150 nan 0.000 0.502 88 M N 3.731 123.417 119.600 0.144 0.000 2.535 88 M HA 0.428 4.912 4.480 0.008 0.000 0.314 88 M C -2.353 174.011 176.300 0.107 0.000 1.153 88 M CA -2.345 53.033 55.300 0.130 0.000 0.924 88 M CB 1.295 33.959 32.600 0.107 0.000 1.710 88 M HN 0.510 nan 8.290 nan 0.000 0.451 89 P HA 0.193 nan 4.420 nan 0.000 0.274 89 P C -0.234 177.099 177.300 0.054 0.000 1.231 89 P CA -0.225 62.928 63.100 0.090 0.000 0.790 89 P CB 0.286 32.031 31.700 0.076 0.000 0.951 90 S N 0.764 116.490 115.700 0.042 0.000 2.563 90 S HA 0.116 4.591 4.470 0.008 0.000 0.269 90 S C 1.530 176.133 174.600 0.004 0.000 1.364 90 S CA 0.057 58.269 58.200 0.020 0.000 1.010 90 S CB 0.078 63.285 63.200 0.011 0.000 0.877 90 S HN 0.595 nan 8.310 nan 0.000 0.549 91 A N 2.205 125.025 122.820 0.001 0.000 1.908 91 A HA -0.143 4.181 4.320 0.008 0.000 0.218 91 A C 2.321 179.893 177.584 -0.020 0.000 1.181 91 A CA 1.619 53.654 52.037 -0.004 0.000 0.627 91 A CB -0.892 18.107 19.000 -0.001 0.000 0.818 91 A HN 0.890 nan 8.150 nan 0.000 0.445 92 R N -0.066 120.417 120.500 -0.028 0.000 2.081 92 R HA -0.062 4.283 4.340 0.008 0.000 0.235 92 R C 1.961 178.206 176.300 -0.092 0.000 1.131 92 R CA 1.694 57.764 56.100 -0.050 0.000 0.960 92 R CB -0.587 29.685 30.300 -0.047 0.000 0.856 92 R HN 0.548 nan 8.270 nan 0.000 0.436 93 L N 0.563 121.726 121.223 -0.100 0.000 2.109 93 L HA -0.114 4.230 4.340 0.008 0.000 0.207 93 L C 2.786 179.598 176.870 -0.098 0.000 1.086 93 L CA 1.185 55.932 54.840 -0.154 0.000 0.760 93 L CB -0.356 41.635 42.059 -0.113 0.000 0.910 93 L HN 0.171 nan 8.230 nan 0.000 0.437 94 R N 0.961 121.434 120.500 -0.046 0.000 2.096 94 R HA -0.209 4.136 4.340 0.008 0.000 0.235 94 R C 2.159 178.438 176.300 -0.034 0.000 1.127 94 R CA 1.679 57.763 56.100 -0.027 0.000 0.968 94 R CB -0.316 29.980 30.300 -0.007 0.000 0.861 94 R HN 0.143 nan 8.270 nan 0.000 0.440 95 K N -0.330 120.048 120.400 -0.037 0.000 2.063 95 K HA -0.150 4.175 4.320 0.008 0.000 0.208 95 K C 1.862 178.439 176.600 -0.038 0.000 1.048 95 K CA 1.594 57.864 56.287 -0.029 0.000 0.928 95 K CB -0.274 32.210 32.500 -0.027 0.000 0.713 95 K HN 0.214 nan 8.250 nan 0.000 0.442 96 L N 1.729 122.906 121.223 -0.076 0.000 2.093 96 L HA -0.131 4.214 4.340 0.008 0.000 0.208 96 L C 2.169 179.005 176.870 -0.057 0.000 1.085 96 L CA 1.786 56.573 54.840 -0.088 0.000 0.755 96 L CB -0.428 41.503 42.059 -0.213 0.000 0.904 96 L HN 0.288 nan 8.230 nan 0.000 0.435 97 E N -1.169 118.992 120.200 -0.065 0.000 2.077 97 E HA -0.189 4.166 4.350 0.008 0.000 0.193 97 E C 2.121 178.692 176.600 -0.048 0.000 0.989 97 E CA 1.507 57.875 56.400 -0.052 0.000 0.800 97 E CB 0.002 29.672 29.700 -0.050 0.000 0.746 97 E HN 0.362 nan 8.360 nan 0.000 0.452 98 V N 1.244 121.141 119.914 -0.027 0.000 2.295 98 V HA -0.268 3.856 4.120 0.008 0.000 0.246 98 V C 2.087 178.206 176.094 0.040 0.000 1.049 98 V CA 2.249 64.553 62.300 0.008 0.000 1.024 98 V CB -0.497 31.342 31.823 0.026 0.000 0.648 98 V HN 0.307 nan 8.190 nan 0.000 0.447 99 E N 0.088 120.305 120.200 0.029 0.000 2.085 99 E HA -0.212 4.142 4.350 0.008 0.000 0.194 99 E C 2.308 178.941 176.600 0.056 0.000 0.994 99 E CA 1.389 57.811 56.400 0.038 0.000 0.801 99 E CB -0.380 29.333 29.700 0.022 0.000 0.743 99 E HN 0.605 nan 8.360 nan 0.000 0.453 100 A N 1.592 124.454 122.820 0.070 0.000 1.902 100 A HA -0.214 4.110 4.320 0.008 0.000 0.217 100 A C 1.924 179.627 177.584 0.198 0.000 1.181 100 A CA 1.367 53.498 52.037 0.158 0.000 0.623 100 A CB -0.498 18.601 19.000 0.165 0.000 0.818 100 A HN 0.163 nan 8.150 nan 0.000 0.443 101 N N 0.380 119.132 118.700 0.087 0.000 2.149 101 N HA -0.149 4.596 4.740 0.008 0.000 0.188 101 N C 1.325 176.975 175.510 0.233 0.000 1.019 101 N CA 1.448 54.548 53.050 0.083 0.000 0.857 101 N CB -0.355 38.042 38.487 -0.149 0.000 0.997 101 N HN 0.470 nan 8.380 nan 0.000 0.426 102 N N 1.222 120.036 118.700 0.189 0.000 2.171 102 N HA -0.038 4.706 4.740 0.008 0.000 0.184 102 N C 1.759 177.336 175.510 0.111 0.000 1.021 102 N CA 0.934 54.085 53.050 0.169 0.000 0.854 102 N CB -0.449 38.109 38.487 0.117 0.000 0.994 102 N HN 0.185 nan 8.380 nan 0.000 0.426 103 A N 0.471 123.320 122.820 0.049 0.000 1.883 103 A HA -0.087 4.238 4.320 0.008 0.000 0.217 103 A C 1.893 179.402 177.584 -0.126 0.000 1.186 103 A CA 1.140 53.128 52.037 -0.082 0.000 0.624 103 A CB -0.892 17.988 19.000 -0.200 0.000 0.822 103 A HN 0.210 nan 8.150 nan 0.000 0.444 104 F N -0.305 119.699 119.950 0.090 0.000 2.558 104 F HA -0.005 4.527 4.527 0.007 0.000 0.298 104 F C 1.909 177.837 175.800 0.212 0.000 1.119 104 F CA 1.124 59.196 58.000 0.119 0.000 1.451 104 F CB -0.280 38.718 39.000 -0.003 0.000 1.091 104 F HN 0.258 nan 8.300 nan 0.000 0.563 105 D N -0.212 120.375 120.400 0.312 0.000 2.117 105 D HA -0.159 4.486 4.640 0.008 0.000 0.198 105 D C 2.084 178.504 176.300 0.199 0.000 0.982 105 D CA 1.244 55.401 54.000 0.261 0.000 0.828 105 D CB 0.046 40.995 40.800 0.247 0.000 0.967 105 D HN 0.282 nan 8.370 nan 0.000 0.464 106 Q N -1.166 118.726 119.800 0.153 0.000 2.079 106 Q HA -0.174 4.171 4.340 0.008 0.000 0.200 106 Q C 1.857 177.953 176.000 0.160 0.000 0.974 106 Q CA 1.050 56.919 55.803 0.110 0.000 0.840 106 Q CB -0.252 28.520 28.738 0.057 0.000 0.898 106 Q HN 0.488 nan 8.270 nan 0.000 0.430 107 Y N 1.574 121.919 120.300 0.076 0.000 2.128 107 Y HA -0.278 4.276 4.550 0.008 0.000 0.284 107 Y C 2.468 178.564 175.900 0.325 0.000 1.154 107 Y CA 1.807 60.013 58.100 0.177 0.000 1.149 107 Y CB -0.056 38.485 38.460 0.136 0.000 0.976 107 Y HN -0.087 nan 8.280 nan 0.000 0.505 108 R N 0.207 120.984 120.500 0.461 0.000 2.083 108 R HA -0.229 4.116 4.340 0.008 0.000 0.237 108 R C 1.982 178.439 176.300 0.261 0.000 1.137 108 R CA 2.242 58.570 56.100 0.380 0.000 0.951 108 R CB -0.712 29.744 30.300 0.259 0.000 0.851 108 R HN 0.470 nan 8.270 nan 0.000 0.434 109 D N 0.071 120.567 120.400 0.160 0.000 2.117 109 D HA -0.143 4.502 4.640 0.008 0.000 0.197 109 D C 2.066 178.380 176.300 0.023 0.000 0.987 109 D CA 1.146 55.197 54.000 0.085 0.000 0.829 109 D CB -0.034 40.796 40.800 0.051 0.000 0.961 109 D HN 0.264 nan 8.370 nan 0.000 0.460 110 L N -1.004 120.205 121.223 -0.022 0.000 2.056 110 L HA -0.160 4.184 4.340 0.008 0.000 0.207 110 L C 2.005 178.692 176.870 -0.304 0.000 1.078 110 L CA 1.035 55.772 54.840 -0.171 0.000 0.749 110 L CB -0.348 41.585 42.059 -0.211 0.000 0.901 110 L HN 0.178 nan 8.230 nan 0.000 0.433 111 Y N -2.533 117.611 120.300 -0.260 0.000 2.436 111 Y HA -0.003 4.551 4.550 0.007 0.000 0.288 111 Y C 1.851 177.428 175.900 -0.538 0.000 1.112 111 Y CA 0.772 58.602 58.100 -0.451 0.000 1.220 111 Y CB 0.278 38.319 38.460 -0.697 0.000 1.073 111 Y HN -0.022 nan 8.280 nan 0.000 0.552 112 F N -0.828 119.074 119.950 -0.080 0.000 2.694 112 F HA 0.145 4.677 4.527 0.008 0.000 0.292 112 F C 0.616 176.371 175.800 -0.075 0.000 1.121 112 F CA 0.051 57.984 58.000 -0.111 0.000 1.352 112 F CB 0.168 39.103 39.000 -0.107 0.000 1.107 112 F HN -0.183 nan 8.300 nan 0.000 0.597 113 E N 0.586 120.851 120.200 0.109 0.000 2.476 113 E HA -0.113 4.242 4.350 0.008 0.000 0.251 113 E C 0.464 177.102 176.600 0.064 0.000 1.130 113 E CA 0.336 56.764 56.400 0.046 0.000 0.736 113 E CB -1.602 28.093 29.700 -0.007 0.000 1.298 113 E HN 0.612 nan 8.360 nan 0.000 0.400 114 G N -1.806 107.052 108.800 0.096 0.000 2.352 114 G HA2 0.507 4.472 3.960 0.008 0.000 0.283 114 G HA3 0.507 4.472 3.960 0.008 0.000 0.283 114 G C 0.168 175.115 174.900 0.079 0.000 1.308 114 G CA 0.026 45.172 45.100 0.076 0.000 0.892 114 G HN 1.018 nan 8.290 nan 0.000 0.504 115 G N -2.378 106.456 108.800 0.056 0.000 2.693 115 G HA2 0.323 4.288 3.960 0.008 0.000 0.226 115 G HA3 0.323 4.288 3.960 0.008 0.000 0.226 115 G C -0.418 174.499 174.900 0.028 0.000 1.354 115 G CA 0.500 45.616 45.100 0.026 0.000 0.873 115 G HN 1.894 nan 8.290 nan 0.000 0.562 116 V N 0.385 120.310 119.914 0.018 0.000 2.841 116 V HA 0.815 4.940 4.120 0.008 0.000 0.310 116 V C 0.402 176.540 176.094 0.075 0.000 1.090 116 V CA 0.145 62.491 62.300 0.078 0.000 0.930 116 V CB 1.909 33.790 31.823 0.095 0.000 1.014 116 V HN 1.851 nan 8.190 nan 0.000 0.425 117 S N 2.226 118.021 115.700 0.158 0.000 2.599 117 S HA 0.928 5.403 4.470 0.008 0.000 0.294 117 S C -0.719 173.968 174.600 0.146 0.000 1.094 117 S CA -0.729 57.553 58.200 0.137 0.000 0.931 117 S CB 2.183 65.486 63.200 0.172 0.000 1.093 117 S HN 0.660 nan 8.310 nan 0.000 0.488 118 S N 0.150 115.838 115.700 -0.019 0.000 2.533 118 S HA 0.644 5.118 4.470 0.008 0.000 0.271 118 S C -1.485 172.835 174.600 -0.467 0.000 1.143 118 S CA -0.683 57.340 58.200 -0.295 0.000 0.891 118 S CB 1.689 64.720 63.200 -0.281 0.000 1.105 118 S HN 0.773 nan 8.310 nan 0.000 0.468 119 V N 3.092 122.592 119.914 -0.690 0.000 2.588 119 V HA 0.554 4.679 4.120 0.008 0.000 0.304 119 V C -1.748 173.940 176.094 -0.677 0.000 1.042 119 V CA -0.601 61.388 62.300 -0.519 0.000 0.877 119 V CB 1.309 32.983 31.823 -0.248 0.000 0.996 119 V HN 0.911 nan 8.190 nan 0.000 0.425 120 Y N 4.646 124.959 120.300 0.022 0.000 2.338 120 Y HA 0.683 5.237 4.550 0.007 0.000 0.333 120 Y C -0.104 175.927 175.900 0.219 0.000 0.968 120 Y CA -0.724 57.436 58.100 0.100 0.000 1.123 120 Y CB 1.646 40.195 38.460 0.147 0.000 1.165 120 Y HN 0.402 nan 8.280 nan 0.000 0.452 121 L N 3.224 124.636 121.223 0.315 0.000 2.334 121 L HA 0.614 4.959 4.340 0.008 0.000 0.272 121 L C -0.888 176.258 176.870 0.459 0.000 1.020 121 L CA -0.887 54.118 54.840 0.275 0.000 0.812 121 L CB 1.609 43.718 42.059 0.083 0.000 1.264 121 L HN 0.814 nan 8.230 nan 0.000 0.439 122 W N -0.144 121.244 121.300 0.146 0.000 3.118 122 W HA 0.480 5.145 4.660 0.007 0.000 0.328 122 W C -1.315 175.288 176.519 0.140 0.000 1.239 122 W CA -0.866 56.551 57.345 0.119 0.000 1.176 122 W CB 0.577 30.106 29.460 0.115 0.000 1.433 122 W HN 0.242 nan 8.180 nan 0.000 0.562 123 D N 2.270 122.829 120.400 0.265 0.000 2.345 123 D HA 0.355 4.999 4.640 0.008 0.000 0.247 123 D C -0.147 176.236 176.300 0.139 0.000 1.108 123 D CA 0.160 54.247 54.000 0.145 0.000 0.894 123 D CB 1.589 42.461 40.800 0.119 0.000 1.203 123 D HN 0.330 nan 8.370 nan 0.000 0.430 124 L N 1.197 122.455 121.223 0.059 0.000 2.286 124 L HA 0.197 4.541 4.340 0.008 0.000 0.265 124 L C 1.351 178.234 176.870 0.023 0.000 1.012 124 L CA -0.971 53.901 54.840 0.053 0.000 0.818 124 L CB 1.274 43.328 42.059 -0.007 0.000 1.337 124 L HN 0.170 nan 8.230 nan 0.000 0.438 125 D N -0.838 119.568 120.400 0.010 0.000 2.123 125 D HA -0.151 4.494 4.640 0.008 0.000 0.196 125 D C 1.036 177.137 176.300 -0.333 0.000 0.992 125 D CA 1.743 55.665 54.000 -0.131 0.000 0.833 125 D CB 0.150 40.895 40.800 -0.093 0.000 0.954 125 D HN 0.400 nan 8.370 nan 0.000 0.455 126 H N -1.234 117.840 119.070 0.007 0.000 2.467 126 H HA 0.504 5.064 4.556 0.008 0.000 0.275 126 H C 0.980 176.301 175.328 -0.011 0.000 1.131 126 H CA 0.191 56.239 56.048 -0.000 0.000 0.989 126 H CB 0.969 30.725 29.762 -0.011 0.000 1.696 126 H HN 0.117 nan 8.280 nan 0.000 0.574 127 G N 0.876 109.712 108.800 0.060 0.000 2.564 127 G HA2 0.178 4.142 3.960 0.008 0.000 0.139 127 G HA3 0.178 4.142 3.960 0.008 0.000 0.139 127 G C -1.654 173.306 174.900 0.099 0.000 1.147 127 G CA -0.282 44.851 45.100 0.054 0.000 1.031 127 G HN 0.215 nan 8.290 nan 0.000 0.482 128 F N -1.258 118.556 119.950 -0.227 0.000 2.741 128 F HA 0.936 5.467 4.527 0.008 0.000 0.313 128 F C -0.452 175.067 175.800 -0.467 0.000 1.153 128 F CA -0.729 57.080 58.000 -0.317 0.000 0.931 128 F CB 1.213 40.053 39.000 -0.266 0.000 1.335 128 F HN 1.498 nan 8.300 nan 0.000 0.460 129 A N 0.303 122.725 122.820 -0.663 0.000 2.527 129 A HA 1.008 5.333 4.320 0.008 0.000 0.293 129 A C -0.746 176.277 177.584 -0.935 0.000 1.117 129 A CA -0.535 50.884 52.037 -1.029 0.000 0.723 129 A CB 1.414 19.519 19.000 -1.492 0.000 1.313 129 A HN 1.970 nan 8.150 nan 0.000 0.411 130 G N -1.389 106.985 108.800 -0.711 0.000 2.692 130 G HA2 0.637 4.602 3.960 0.008 0.000 0.291 130 G HA3 0.637 4.602 3.960 0.008 0.000 0.291 130 G C -1.921 172.895 174.900 -0.140 0.000 1.423 130 G CA -0.224 44.709 45.100 -0.278 0.000 0.843 130 G HN 1.632 nan 8.290 nan 0.000 0.486 131 V N 0.501 120.446 119.914 0.051 0.000 2.588 131 V HA 0.736 4.861 4.120 0.008 0.000 0.304 131 V C -1.188 174.864 176.094 -0.070 0.000 1.042 131 V CA -0.847 61.435 62.300 -0.031 0.000 0.877 131 V CB 1.534 33.315 31.823 -0.070 0.000 0.996 131 V HN 0.586 nan 8.190 nan 0.000 0.425 132 I N 7.364 127.850 120.570 -0.140 0.000 2.355 132 I HA 0.493 4.667 4.170 0.008 0.000 0.288 132 I C -0.435 175.637 176.117 -0.075 0.000 0.999 132 I CA 0.030 61.163 61.300 -0.278 0.000 1.163 132 I CB 1.571 39.171 38.000 -0.667 0.000 1.316 132 I HN 0.403 nan 8.210 nan 0.000 0.454 133 L N 7.404 128.594 121.223 -0.056 0.000 2.341 133 L HA 0.675 5.020 4.340 0.008 0.000 0.278 133 L C -0.710 176.181 176.870 0.035 0.000 1.005 133 L CA -0.582 54.280 54.840 0.037 0.000 0.818 133 L CB 1.625 43.744 42.059 0.100 0.000 1.259 133 L HN 0.442 nan 8.230 nan 0.000 0.418 134 I N 3.019 123.622 120.570 0.055 0.000 2.533 134 I HA 0.428 4.602 4.170 0.008 0.000 0.290 134 I C -0.658 175.467 176.117 0.013 0.000 1.056 134 I CA -0.643 60.630 61.300 -0.044 0.000 1.057 134 I CB 2.308 40.159 38.000 -0.248 0.000 1.240 134 I HN 0.360 nan 8.210 nan 0.000 0.423 135 K N 5.199 125.586 120.400 -0.022 0.000 2.463 135 K HA 0.622 4.946 4.320 0.008 0.000 0.255 135 K C -1.346 175.272 176.600 0.030 0.000 0.942 135 K CA -0.738 55.591 56.287 0.071 0.000 0.814 135 K CB 1.390 33.933 32.500 0.071 0.000 1.122 135 K HN 0.403 nan 8.250 nan 0.000 0.425 136 K N 2.599 123.078 120.400 0.132 0.000 2.541 136 K HA 0.745 5.070 4.320 0.008 0.000 0.250 136 K C -1.657 175.067 176.600 0.206 0.000 0.950 136 K CA -0.471 55.898 56.287 0.137 0.000 0.805 136 K CB 1.766 34.365 32.500 0.164 0.000 1.166 136 K HN 0.587 nan 8.250 nan 0.000 0.430 137 A N 2.835 125.743 122.820 0.147 0.000 2.306 137 A HA 0.715 5.040 4.320 0.008 0.000 0.314 137 A C 0.276 177.937 177.584 0.130 0.000 1.164 137 A CA -0.197 51.924 52.037 0.140 0.000 0.822 137 A CB 0.799 19.855 19.000 0.092 0.000 1.130 137 A HN 0.817 nan 8.150 nan 0.000 0.496 138 G N 0.357 109.239 108.800 0.136 0.000 2.572 138 G HA2 0.383 4.347 3.960 0.008 0.000 0.261 138 G HA3 0.383 4.347 3.960 0.008 0.000 0.261 138 G C 0.320 175.268 174.900 0.081 0.000 1.197 138 G CA 0.324 45.490 45.100 0.111 0.000 0.870 138 G HN 0.791 nan 8.290 nan 0.000 0.548 139 D N -1.592 118.845 120.400 0.063 0.000 2.317 139 D HA 0.139 4.784 4.640 0.008 0.000 0.211 139 D C 1.620 177.946 176.300 0.044 0.000 0.966 139 D CA 0.849 54.877 54.000 0.047 0.000 0.876 139 D CB -0.106 40.715 40.800 0.036 0.000 0.927 139 D HN 1.138 nan 8.370 nan 0.000 0.519 140 G N -0.265 108.566 108.800 0.051 0.000 2.144 140 G HA2 -0.249 3.715 3.960 0.008 0.000 0.218 140 G HA3 -0.249 3.715 3.960 0.008 0.000 0.218 140 G C 0.228 175.152 174.900 0.039 0.000 0.988 140 G CA 0.222 45.351 45.100 0.048 0.000 0.659 140 G HN 0.600 nan 8.290 nan 0.000 0.522 141 S N 0.669 116.390 115.700 0.036 0.000 2.552 141 S HA 0.396 4.871 4.470 0.008 0.000 0.289 141 S C 1.443 176.060 174.600 0.028 0.000 1.304 141 S CA 1.352 59.568 58.200 0.027 0.000 1.063 141 S CB 0.080 63.293 63.200 0.021 0.000 0.848 141 S HN 0.847 nan 8.310 nan 0.000 0.499 142 K N 2.344 122.758 120.400 0.023 0.000 3.160 142 K HA -0.144 4.181 4.320 0.008 0.000 0.280 142 K C -0.217 176.400 176.600 0.029 0.000 1.154 142 K CA 0.733 57.034 56.287 0.022 0.000 0.822 142 K CB -1.321 31.190 32.500 0.018 0.000 1.239 142 K HN 0.816 nan 8.250 nan 0.000 0.489 143 K N -1.646 118.773 120.400 0.032 0.000 3.069 143 K HA -0.193 4.131 4.320 0.008 0.000 0.267 143 K C -0.091 176.538 176.600 0.047 0.000 1.082 143 K CA 1.416 57.724 56.287 0.036 0.000 0.782 143 K CB -1.973 30.545 32.500 0.031 0.000 1.230 143 K HN 0.555 nan 8.250 nan 0.000 0.488 144 I N 1.608 122.211 120.570 0.055 0.000 2.339 144 I HA 0.135 4.310 4.170 0.008 0.000 0.290 144 I C 0.551 176.719 176.117 0.084 0.000 0.994 144 I CA -0.659 60.686 61.300 0.075 0.000 1.191 144 I CB 1.099 39.148 38.000 0.081 0.000 1.343 144 I HN -0.099 nan 8.210 nan 0.000 0.458 145 K N 5.067 125.523 120.400 0.093 0.000 2.249 145 K HA 0.650 4.974 4.320 0.008 0.000 0.280 145 K C 0.146 176.833 176.600 0.146 0.000 1.033 145 K CA -0.456 55.893 56.287 0.103 0.000 0.946 145 K CB 1.236 33.789 32.500 0.088 0.000 1.005 145 K HN 0.792 nan 8.250 nan 0.000 0.469 146 G N 0.780 109.675 108.800 0.158 0.000 2.620 146 G HA2 0.552 4.516 3.960 0.008 0.000 0.301 146 G HA3 0.552 4.516 3.960 0.008 0.000 0.301 146 G C -1.671 173.373 174.900 0.240 0.000 1.347 146 G CA -0.474 44.753 45.100 0.213 0.000 0.971 146 G HN 0.664 nan 8.290 nan 0.000 0.488 147 C N 2.194 121.691 119.300 0.328 0.000 2.985 147 C HA 0.837 5.302 4.460 0.008 0.000 0.332 147 C C -1.775 173.500 174.990 0.474 0.000 1.164 147 C CA -0.777 58.463 59.018 0.370 0.000 1.347 147 C CB 1.221 29.154 27.740 0.322 0.000 1.764 147 C HN 0.807 nan 8.230 nan 0.000 0.489 148 W N 4.608 126.046 121.300 0.231 0.000 2.656 148 W HA 0.596 5.260 4.660 0.006 0.000 0.327 148 W C -1.642 174.980 176.519 0.172 0.000 1.041 148 W CA -0.327 57.136 57.345 0.196 0.000 1.229 148 W CB 1.725 31.329 29.460 0.240 0.000 1.397 148 W HN 0.793 nan 8.180 nan 0.000 0.479 149 D N 2.999 123.506 120.400 0.178 0.000 2.649 149 D HA 0.365 5.010 4.640 0.008 0.000 0.249 149 D C -0.878 175.441 176.300 0.032 0.000 1.112 149 D CA -0.296 53.822 54.000 0.196 0.000 0.850 149 D CB 2.215 43.114 40.800 0.164 0.000 1.399 149 D HN -0.037 nan 8.370 nan 0.000 0.503 150 S N 1.386 117.199 115.700 0.190 0.000 2.472 150 S HA 0.610 5.085 4.470 0.008 0.000 0.303 150 S C -0.493 174.059 174.600 -0.080 0.000 1.099 150 S CA -0.645 57.583 58.200 0.046 0.000 1.077 150 S CB 0.677 64.062 63.200 0.307 0.000 1.031 150 S HN 0.336 nan 8.310 nan 0.000 0.487 151 I N 4.174 124.592 120.570 -0.254 0.000 2.476 151 I HA 0.290 4.465 4.170 0.008 0.000 0.281 151 I C -0.900 175.052 176.117 -0.276 0.000 1.040 151 I CA -0.473 60.736 61.300 -0.151 0.000 1.094 151 I CB 1.047 39.042 38.000 -0.008 0.000 1.219 151 I HN 0.519 nan 8.210 nan 0.000 0.450 152 H N 5.855 124.900 119.070 -0.042 0.000 2.595 152 H HA 0.443 5.004 4.556 0.007 0.000 0.313 152 H C -0.745 174.507 175.328 -0.127 0.000 1.023 152 H CA -0.530 55.469 56.048 -0.082 0.000 1.218 152 H CB 2.351 32.029 29.762 -0.141 0.000 1.403 152 H HN 0.183 nan 8.280 nan 0.000 0.477 153 V N 4.572 124.477 119.914 -0.015 0.000 2.384 153 V HA 0.201 4.326 4.120 0.008 0.000 0.287 153 V C 0.104 176.150 176.094 -0.080 0.000 1.020 153 V CA -0.726 61.515 62.300 -0.098 0.000 0.850 153 V CB 2.092 33.854 31.823 -0.102 0.000 0.987 153 V HN 0.423 nan 8.190 nan 0.000 0.436 154 V N 4.844 124.668 119.914 -0.150 0.000 2.604 154 V HA 0.604 4.729 4.120 0.008 0.000 0.305 154 V C -0.436 175.486 176.094 -0.285 0.000 1.043 154 V CA -0.298 61.905 62.300 -0.162 0.000 0.888 154 V CB 1.898 33.642 31.823 -0.131 0.000 0.995 154 V HN 1.027 nan 8.190 nan 0.000 0.429 155 E N 4.755 124.807 120.200 -0.248 0.000 2.158 155 E HA 0.625 4.980 4.350 0.008 0.000 0.271 155 E C -1.812 174.542 176.600 -0.410 0.000 0.911 155 E CA -0.595 55.610 56.400 -0.325 0.000 0.767 155 E CB 2.048 31.646 29.700 -0.170 0.000 1.120 155 E HN 0.556 nan 8.360 nan 0.000 0.405 156 V N 5.030 124.546 119.914 -0.663 0.000 2.378 156 V HA 0.229 4.354 4.120 0.008 0.000 0.288 156 V C -0.504 175.252 176.094 -0.563 0.000 1.016 156 V CA -0.766 61.033 62.300 -0.835 0.000 0.840 156 V CB 1.391 32.341 31.823 -1.455 0.000 0.994 156 V HN 0.713 nan 8.190 nan 0.000 0.431 157 Q N 3.752 123.330 119.800 -0.369 0.000 2.360 157 Q HA 0.427 4.772 4.340 0.008 0.000 0.254 157 Q C -0.472 175.447 176.000 -0.134 0.000 0.975 157 Q CA -0.219 55.479 55.803 -0.174 0.000 0.912 157 Q CB 1.853 30.542 28.738 -0.083 0.000 1.212 157 Q HN 0.686 nan 8.270 nan 0.000 0.452 158 E N 2.337 122.509 120.200 -0.047 0.000 2.277 158 E HA 0.306 4.660 4.350 0.008 0.000 0.274 158 E C -0.470 176.163 176.600 0.054 0.000 1.022 158 E CA -0.732 55.689 56.400 0.035 0.000 0.853 158 E CB 1.146 30.914 29.700 0.114 0.000 1.086 158 E HN 0.181 nan 8.360 nan 0.000 0.397 159 K N 0.984 121.416 120.400 0.054 0.000 2.221 159 K HA 0.277 4.601 4.320 0.008 0.000 0.243 159 K C 0.753 177.385 176.600 0.054 0.000 0.968 159 K CA -0.602 55.711 56.287 0.043 0.000 0.846 159 K CB 1.640 34.155 32.500 0.024 0.000 1.141 159 K HN 0.317 nan 8.250 nan 0.000 0.434 160 S N 0.834 116.564 115.700 0.049 0.000 2.387 160 S HA -0.187 4.287 4.470 0.008 0.000 0.230 160 S C 1.823 176.444 174.600 0.036 0.000 1.035 160 S CA 2.208 60.435 58.200 0.046 0.000 1.014 160 S CB -0.176 63.046 63.200 0.038 0.000 0.836 160 S HN 0.782 nan 8.310 nan 0.000 0.466 161 S N 0.585 116.303 115.700 0.030 0.000 2.423 161 S HA 0.126 4.601 4.470 0.008 0.000 0.231 161 S C 1.682 176.299 174.600 0.027 0.000 1.014 161 S CA 1.158 59.373 58.200 0.025 0.000 0.965 161 S CB -0.724 62.488 63.200 0.020 0.000 0.785 161 S HN 0.919 nan 8.310 nan 0.000 0.495 162 G N 1.385 110.208 108.800 0.037 0.000 2.168 162 G HA2 -0.258 3.707 3.960 0.008 0.000 0.257 162 G HA3 -0.258 3.707 3.960 0.008 0.000 0.257 162 G C 0.881 175.794 174.900 0.022 0.000 0.997 162 G CA 0.490 45.614 45.100 0.039 0.000 0.708 162 G HN 0.500 nan 8.290 nan 0.000 0.520 163 R N -0.660 119.855 120.500 0.025 0.000 2.373 163 R HA 0.208 4.553 4.340 0.008 0.000 0.221 163 R C 0.313 176.633 176.300 0.033 0.000 0.893 163 R CA 0.956 57.068 56.100 0.019 0.000 1.049 163 R CB 0.636 30.947 30.300 0.018 0.000 1.119 163 R HN 0.386 nan 8.270 nan 0.000 0.535 164 T N 0.099 114.681 114.554 0.047 0.000 2.923 164 T HA 0.700 5.054 4.350 0.008 0.000 0.311 164 T C -1.454 173.287 174.700 0.068 0.000 1.183 164 T CA -0.565 61.577 62.100 0.069 0.000 1.020 164 T CB 2.547 71.452 68.868 0.061 0.000 1.165 164 T HN 0.148 nan 8.240 nan 0.000 0.482 165 A N 1.445 124.312 122.820 0.077 0.000 2.539 165 A HA 0.755 5.080 4.320 0.008 0.000 0.296 165 A C -1.600 175.904 177.584 -0.132 0.000 1.073 165 A CA -0.656 51.336 52.037 -0.076 0.000 0.700 165 A CB 1.207 20.098 19.000 -0.182 0.000 1.296 165 A HN 0.921 nan 8.150 nan 0.000 0.405 166 H N 0.119 119.012 119.070 -0.294 0.000 2.489 166 H HA 0.644 5.205 4.556 0.008 0.000 0.322 166 H C -1.753 173.337 175.328 -0.396 0.000 1.091 166 H CA 0.078 56.005 56.048 -0.201 0.000 1.291 166 H CB 0.517 30.207 29.762 -0.119 0.000 1.436 166 H HN 0.507 nan 8.280 nan 0.000 0.480 167 Y N 3.349 123.356 120.300 -0.488 0.000 2.364 167 Y HA 0.315 4.869 4.550 0.008 0.000 0.340 167 Y C 0.037 175.700 175.900 -0.394 0.000 0.975 167 Y CA -0.841 57.047 58.100 -0.354 0.000 1.089 167 Y CB 1.523 39.842 38.460 -0.235 0.000 1.192 167 Y HN 0.462 nan 8.280 nan 0.000 0.454 168 K N 3.993 124.331 120.400 -0.104 0.000 2.463 168 K HA 0.551 4.875 4.320 0.008 0.000 0.255 168 K C -2.071 174.509 176.600 -0.033 0.000 0.942 168 K CA -0.874 55.378 56.287 -0.058 0.000 0.814 168 K CB 1.328 33.826 32.500 -0.004 0.000 1.122 168 K HN 0.661 nan 8.250 nan 0.000 0.425 169 L N 3.290 124.504 121.223 -0.015 0.000 2.313 169 L HA 0.503 4.848 4.340 0.008 0.000 0.283 169 L C -1.203 175.680 176.870 0.022 0.000 1.013 169 L CA 0.204 55.043 54.840 -0.002 0.000 0.816 169 L CB 1.999 44.057 42.059 -0.002 0.000 1.236 169 L HN 0.556 nan 8.230 nan 0.000 0.419 170 T N 3.275 117.847 114.554 0.029 0.000 2.791 170 T HA 0.548 4.903 4.350 0.008 0.000 0.288 170 T C -0.531 174.194 174.700 0.042 0.000 0.999 170 T CA -0.450 61.673 62.100 0.038 0.000 0.952 170 T CB 0.949 69.843 68.868 0.043 0.000 0.938 170 T HN 0.607 nan 8.240 nan 0.000 0.444 171 S N 2.464 118.191 115.700 0.044 0.000 2.473 171 S HA 0.645 5.119 4.470 0.008 0.000 0.307 171 S C -0.035 174.529 174.600 -0.061 0.000 1.094 171 S CA -0.755 57.446 58.200 0.002 0.000 1.070 171 S CB 1.468 64.755 63.200 0.145 0.000 1.019 171 S HN 0.649 nan 8.310 nan 0.000 0.480 172 T N 2.544 117.022 114.554 -0.126 0.000 2.823 172 T HA 0.591 4.946 4.350 0.008 0.000 0.279 172 T C -0.544 174.032 174.700 -0.207 0.000 0.998 172 T CA -0.498 61.528 62.100 -0.123 0.000 0.994 172 T CB 1.228 70.057 68.868 -0.065 0.000 0.960 172 T HN 0.334 nan 8.240 nan 0.000 0.448 173 V N 4.389 124.160 119.914 -0.238 0.000 2.540 173 V HA 0.526 4.651 4.120 0.008 0.000 0.302 173 V C -0.330 175.505 176.094 -0.431 0.000 1.035 173 V CA -0.832 61.232 62.300 -0.393 0.000 0.873 173 V CB 1.741 33.244 31.823 -0.534 0.000 0.992 173 V HN 0.848 nan 8.190 nan 0.000 0.428 174 M N 5.622 124.954 119.600 -0.445 0.000 2.364 174 M HA 0.656 5.140 4.480 0.008 0.000 0.334 174 M C -1.295 174.597 176.300 -0.681 0.000 1.107 174 M CA -0.714 54.298 55.300 -0.481 0.000 0.988 174 M CB 2.080 34.614 32.600 -0.111 0.000 1.673 174 M HN 0.470 nan 8.290 nan 0.000 0.441 175 L N 3.356 124.033 121.223 -0.909 0.000 2.409 175 L HA 0.666 5.010 4.340 0.008 0.000 0.272 175 L C -2.400 174.074 176.870 -0.661 0.000 0.980 175 L CA 0.002 54.426 54.840 -0.692 0.000 0.826 175 L CB 1.501 43.050 42.059 -0.851 0.000 1.268 175 L HN 0.706 nan 8.230 nan 0.000 0.407 176 W N 6.294 127.629 121.300 0.059 0.000 2.683 176 W HA 0.765 5.429 4.660 0.007 0.000 0.329 176 W C -1.293 175.305 176.519 0.133 0.000 1.037 176 W CA -0.492 56.919 57.345 0.110 0.000 1.232 176 W CB 1.717 31.223 29.460 0.077 0.000 1.390 176 W HN 0.294 nan 8.180 nan 0.000 0.465 177 L N 2.781 124.219 121.223 0.358 0.000 2.431 177 L HA 0.600 4.945 4.340 0.008 0.000 0.266 177 L C -0.493 176.514 176.870 0.229 0.000 0.978 177 L CA -0.934 54.072 54.840 0.277 0.000 0.822 177 L CB 2.348 44.581 42.059 0.290 0.000 1.310 177 L HN 0.433 nan 8.230 nan 0.000 0.409 178 Q N 1.123 121.030 119.800 0.178 0.000 2.340 178 Q HA 0.685 5.030 4.340 0.008 0.000 0.276 178 Q C -1.610 174.454 176.000 0.106 0.000 1.048 178 Q CA -0.353 55.531 55.803 0.135 0.000 0.832 178 Q CB 3.034 31.845 28.738 0.121 0.000 1.373 178 Q HN 0.650 nan 8.270 nan 0.000 0.409 179 T N 1.663 116.269 114.554 0.087 0.000 2.821 179 T HA 0.533 4.887 4.350 0.008 0.000 0.306 179 T C -2.048 172.685 174.700 0.055 0.000 1.313 179 T CA -0.563 61.578 62.100 0.069 0.000 1.012 179 T CB 1.496 70.406 68.868 0.070 0.000 1.298 179 T HN 0.561 nan 8.240 nan 0.000 0.502 180 N N 2.179 120.905 118.700 0.044 0.000 2.533 180 N HA 0.493 5.237 4.740 0.008 0.000 0.289 180 N C -1.538 173.990 175.510 0.031 0.000 1.103 180 N CA -0.435 52.636 53.050 0.035 0.000 0.877 180 N CB 1.144 39.650 38.487 0.030 0.000 1.419 180 N HN 0.633 nan 8.380 nan 0.000 0.517 181 K N 0.409 120.826 120.400 0.029 0.000 2.480 181 K HA 0.351 4.676 4.320 0.008 0.000 0.258 181 K C 0.926 177.539 176.600 0.022 0.000 0.990 181 K CA -0.680 55.623 56.287 0.025 0.000 0.857 181 K CB 1.588 34.105 32.500 0.028 0.000 1.384 181 K HN 0.542 nan 8.250 nan 0.000 0.446 182 T N -2.358 112.207 114.554 0.019 0.000 2.788 182 T HA -0.118 4.236 4.350 0.008 0.000 0.268 182 T C 1.792 176.502 174.700 0.016 0.000 1.044 182 T CA 1.425 63.535 62.100 0.016 0.000 1.139 182 T CB -0.403 68.474 68.868 0.014 0.000 0.867 182 T HN 0.742 nan 8.240 nan 0.000 0.454 183 G N 1.357 110.168 108.800 0.018 0.000 2.394 183 G HA2 -0.081 3.883 3.960 0.008 0.000 0.215 183 G HA3 -0.081 3.883 3.960 0.008 0.000 0.215 183 G C 1.839 176.751 174.900 0.020 0.000 1.165 183 G CA 1.054 46.165 45.100 0.018 0.000 0.784 183 G HN 0.727 nan 8.290 nan 0.000 0.535 184 S N -0.904 114.810 115.700 0.024 0.000 2.512 184 S HA 0.461 4.936 4.470 0.008 0.000 0.216 184 S C 1.437 176.052 174.600 0.026 0.000 1.006 184 S CA 0.940 59.156 58.200 0.027 0.000 0.915 184 S CB 0.380 63.601 63.200 0.034 0.000 0.824 184 S HN 1.514 nan 8.310 nan 0.000 0.497 185 G N 1.299 110.113 108.800 0.024 0.000 2.569 185 G HA2 -0.224 3.740 3.960 0.008 0.000 0.259 185 G HA3 -0.224 3.740 3.960 0.008 0.000 0.259 185 G C -0.276 174.641 174.900 0.029 0.000 1.263 185 G CA -0.168 44.946 45.100 0.023 0.000 0.928 185 G HN 0.628 nan 8.290 nan 0.000 0.572 186 T N 1.090 115.661 114.554 0.028 0.000 2.814 186 T HA 0.495 4.849 4.350 0.008 0.000 0.297 186 T C 0.426 175.150 174.700 0.040 0.000 0.956 186 T CA 0.999 63.120 62.100 0.034 0.000 1.123 186 T CB 0.791 69.677 68.868 0.030 0.000 0.902 186 T HN 0.673 nan 8.240 nan 0.000 0.528 187 M N 4.404 124.035 119.600 0.051 0.000 2.263 187 M HA 0.443 4.928 4.480 0.008 0.000 0.295 187 M C -1.351 174.995 176.300 0.077 0.000 1.028 187 M CA -0.706 54.629 55.300 0.059 0.000 0.921 187 M CB 1.280 33.919 32.600 0.064 0.000 1.601 187 M HN 0.402 nan 8.290 nan 0.000 0.440 188 N N 5.247 123.993 118.700 0.076 0.000 2.461 188 N HA 0.420 5.165 4.740 0.008 0.000 0.284 188 N C -2.442 173.125 175.510 0.094 0.000 1.049 188 N CA -0.397 52.716 53.050 0.105 0.000 0.889 188 N CB 1.876 40.423 38.487 0.100 0.000 1.365 188 N HN 0.744 nan 8.380 nan 0.000 0.499 189 L N 3.429 124.725 121.223 0.123 0.000 2.345 189 L HA 0.843 5.187 4.340 0.008 0.000 0.274 189 L C -0.184 176.758 176.870 0.119 0.000 0.999 189 L CA -0.203 54.667 54.840 0.050 0.000 0.849 189 L CB 1.075 43.179 42.059 0.074 0.000 1.220 189 L HN 0.629 nan 8.230 nan 0.000 0.422 190 G N 1.777 110.583 108.800 0.009 0.000 2.684 190 G HA2 0.803 4.768 3.960 0.008 0.000 0.290 190 G HA3 0.803 4.768 3.960 0.008 0.000 0.290 190 G C -0.682 173.999 174.900 -0.363 0.000 1.425 190 G CA -0.163 44.911 45.100 -0.043 0.000 0.822 190 G HN 1.120 nan 8.290 nan 0.000 0.482 191 G N -1.062 107.155 108.800 -0.970 0.000 2.278 191 G HA2 0.612 4.577 3.960 0.008 0.000 0.265 191 G HA3 0.612 4.577 3.960 0.008 0.000 0.265 191 G C -0.395 174.156 174.900 -0.581 0.000 1.329 191 G CA 0.719 45.457 45.100 -0.604 0.000 1.017 191 G HN 2.375 nan 8.290 nan 0.000 0.472 192 S N -1.448 114.078 115.700 -0.289 0.000 2.588 192 S HA 0.836 5.311 4.470 0.008 0.000 0.269 192 S C -1.219 173.295 174.600 -0.142 0.000 1.157 192 S CA -0.831 57.227 58.200 -0.236 0.000 0.824 192 S CB 1.929 65.024 63.200 -0.175 0.000 1.126 192 S HN 1.256 nan 8.310 nan 0.000 0.464 193 L N 0.793 121.933 121.223 -0.139 0.000 2.388 193 L HA 0.774 5.119 4.340 0.008 0.000 0.264 193 L C -0.814 176.007 176.870 -0.082 0.000 0.998 193 L CA -0.628 54.157 54.840 -0.092 0.000 0.817 193 L CB 2.725 44.736 42.059 -0.080 0.000 1.338 193 L HN 0.836 nan 8.230 nan 0.000 0.414 194 T N 1.509 116.034 114.554 -0.048 0.000 2.881 194 T HA 0.612 4.967 4.350 0.008 0.000 0.290 194 T C -0.627 174.066 174.700 -0.011 0.000 1.000 194 T CA -0.683 61.399 62.100 -0.030 0.000 0.978 194 T CB 2.080 70.939 68.868 -0.016 0.000 0.997 194 T HN 0.475 nan 8.240 nan 0.000 0.443 195 R N 1.333 121.834 120.500 0.002 0.000 2.867 195 R HA 0.691 5.036 4.340 0.008 0.000 0.268 195 R C -1.042 175.274 176.300 0.026 0.000 1.014 195 R CA -0.951 55.158 56.100 0.016 0.000 0.946 195 R CB 2.342 32.655 30.300 0.022 0.000 1.208 195 R HN 0.538 nan 8.270 nan 0.000 0.477 196 Q N 1.748 121.564 119.800 0.026 0.000 2.389 196 Q HA 0.607 4.951 4.340 0.008 0.000 0.277 196 Q C -1.701 174.315 176.000 0.025 0.000 1.082 196 Q CA -0.831 54.989 55.803 0.028 0.000 0.810 196 Q CB 2.205 30.960 28.738 0.028 0.000 1.374 196 Q HN 0.546 nan 8.270 nan 0.000 0.422 197 M N -0.118 119.495 119.600 0.021 0.000 2.880 197 M HA 0.644 5.129 4.480 0.008 0.000 0.269 197 M C -1.780 174.519 176.300 -0.001 0.000 1.248 197 M CA -0.661 54.647 55.300 0.014 0.000 0.821 197 M CB 2.128 34.734 32.600 0.011 0.000 1.650 197 M HN 0.477 nan 8.290 nan 0.000 0.479 198 E N 0.256 120.451 120.200 -0.008 0.000 2.352 198 E HA 0.706 5.061 4.350 0.008 0.000 0.280 198 E C -2.031 174.529 176.600 -0.068 0.000 0.930 198 E CA -0.763 55.607 56.400 -0.050 0.000 0.765 198 E CB 2.148 31.883 29.700 0.059 0.000 1.219 198 E HN 0.735 nan 8.360 nan 0.000 0.434 199 K N 2.695 122.965 120.400 -0.217 0.000 2.583 199 K HA 0.192 4.516 4.320 0.008 0.000 0.260 199 K C -1.833 174.705 176.600 -0.103 0.000 0.931 199 K CA -0.697 55.539 56.287 -0.085 0.000 0.849 199 K CB 1.335 33.810 32.500 -0.040 0.000 1.347 199 K HN 0.464 nan 8.250 nan 0.000 0.425 200 D N 2.777 123.232 120.400 0.091 0.000 2.256 200 D HA 0.235 4.880 4.640 0.008 0.000 0.250 200 D C -0.514 175.884 176.300 0.164 0.000 1.093 200 D CA 0.192 54.300 54.000 0.181 0.000 0.882 200 D CB 1.393 42.308 40.800 0.192 0.000 1.185 200 D HN 0.332 nan 8.370 nan 0.000 0.437 201 E N 0.494 120.843 120.200 0.247 0.000 2.340 201 E HA 0.233 4.588 4.350 0.008 0.000 0.273 201 E C -0.610 176.098 176.600 0.181 0.000 0.891 201 E CA -0.706 55.807 56.400 0.187 0.000 0.757 201 E CB 2.015 31.797 29.700 0.137 0.000 1.231 201 E HN 0.176 nan 8.360 nan 0.000 0.439 202 T N 1.069 115.682 114.554 0.099 0.000 2.902 202 T HA 0.148 4.503 4.350 0.008 0.000 0.301 202 T C 0.090 174.836 174.700 0.076 0.000 1.012 202 T CA -0.022 62.121 62.100 0.071 0.000 1.151 202 T CB 0.231 69.120 68.868 0.036 0.000 0.946 202 T HN 0.084 nan 8.240 nan 0.000 0.542 203 V N 4.788 124.731 119.914 0.050 0.000 2.347 203 V HA 0.619 4.743 4.120 0.008 0.000 0.280 203 V C 0.245 176.316 176.094 -0.039 0.000 1.021 203 V CA -0.525 61.762 62.300 -0.021 0.000 0.847 203 V CB 0.855 32.619 31.823 -0.098 0.000 0.990 203 V HN 1.115 nan 8.190 nan 0.000 0.444 204 S N 1.666 117.341 115.700 -0.043 0.000 2.776 204 S HA 0.408 4.882 4.470 0.008 0.000 0.292 204 S C 0.335 174.914 174.600 -0.034 0.000 1.187 204 S CA -0.375 57.806 58.200 -0.032 0.000 0.834 204 S CB 1.705 64.897 63.200 -0.014 0.000 1.199 204 S HN 0.508 nan 8.310 nan 0.000 0.514 205 D N 0.887 121.273 120.400 -0.023 0.000 2.178 205 D HA -0.068 4.576 4.640 0.008 0.000 0.202 205 D C 2.010 178.300 176.300 -0.016 0.000 0.974 205 D CA 1.786 55.775 54.000 -0.019 0.000 0.841 205 D CB -0.006 40.786 40.800 -0.013 0.000 0.953 205 D HN 0.553 nan 8.370 nan 0.000 0.478 206 S N -1.869 113.823 115.700 -0.014 0.000 2.461 206 S HA 0.044 4.518 4.470 0.008 0.000 0.228 206 S C 1.158 175.749 174.600 -0.015 0.000 1.005 206 S CA -0.049 58.143 58.200 -0.013 0.000 0.942 206 S CB 0.375 63.569 63.200 -0.010 0.000 0.776 206 S HN 0.023 nan 8.310 nan 0.000 0.514 207 S N 3.493 119.182 115.700 -0.018 0.000 2.112 207 S HA 0.471 4.946 4.470 0.008 0.000 0.151 207 S C -2.846 171.740 174.600 -0.024 0.000 1.723 207 S CA -1.568 56.620 58.200 -0.019 0.000 1.263 207 S CB 0.751 63.943 63.200 -0.015 0.000 1.194 207 S HN 0.301 nan 8.310 nan 0.000 0.419 208 P HA 0.270 nan 4.420 nan 0.000 0.276 208 P C 0.825 178.152 177.300 0.045 0.000 1.261 208 P CA -0.322 62.759 63.100 -0.030 0.000 0.800 208 P CB 0.531 32.226 31.700 -0.009 0.000 1.066 209 H N 0.463 119.624 119.070 0.151 0.000 2.289 209 H HA -0.134 4.427 4.556 0.008 0.000 0.294 209 H C 1.896 177.324 175.328 0.166 0.000 1.095 209 H CA 1.746 57.948 56.048 0.256 0.000 1.256 209 H CB -0.768 29.220 29.762 0.377 0.000 1.359 209 H HN 0.354 nan 8.280 nan 0.000 0.487 210 I N 0.282 121.000 120.570 0.246 0.000 2.264 210 I HA -0.261 3.914 4.170 0.008 0.000 0.248 210 I C 2.741 178.883 176.117 0.040 0.000 1.111 210 I CA 1.017 62.404 61.300 0.144 0.000 1.382 210 I CB -0.371 37.683 38.000 0.089 0.000 1.060 210 I HN 0.183 nan 8.210 nan 0.000 0.418 211 A N 0.905 123.730 122.820 0.009 0.000 1.930 211 A HA -0.174 4.151 4.320 0.008 0.000 0.217 211 A C 2.062 179.602 177.584 -0.074 0.000 1.175 211 A CA 1.612 53.624 52.037 -0.041 0.000 0.627 211 A CB -0.529 18.450 19.000 -0.034 0.000 0.815 211 A HN 0.381 nan 8.150 nan 0.000 0.443 212 N N 0.241 118.883 118.700 -0.096 0.000 2.106 212 N HA -0.077 4.668 4.740 0.008 0.000 0.188 212 N C 1.628 176.933 175.510 -0.342 0.000 1.029 212 N CA 1.548 54.426 53.050 -0.287 0.000 0.848 212 N CB -0.434 37.762 38.487 -0.484 0.000 1.007 212 N HN 0.555 nan 8.380 nan 0.000 0.423 213 I N 0.486 120.936 120.570 -0.199 0.000 2.252 213 I HA -0.127 4.048 4.170 0.008 0.000 0.245 213 I C 2.414 178.537 176.117 0.011 0.000 1.102 213 I CA 1.144 62.394 61.300 -0.083 0.000 1.385 213 I CB -0.627 37.428 38.000 0.091 0.000 1.064 213 I HN 0.128 nan 8.210 nan 0.000 0.414 214 G N 0.762 109.588 108.800 0.044 0.000 2.440 214 G HA2 -0.238 3.726 3.960 0.008 0.000 0.218 214 G HA3 -0.238 3.726 3.960 0.008 0.000 0.218 214 G C 1.830 176.707 174.900 -0.039 0.000 1.154 214 G CA 0.543 45.637 45.100 -0.011 0.000 0.767 214 G HN 0.277 nan 8.290 nan 0.000 0.552 215 R N -0.823 119.642 120.500 -0.058 0.000 2.081 215 R HA 0.012 4.357 4.340 0.008 0.000 0.235 215 R C 2.502 178.772 176.300 -0.050 0.000 1.131 215 R CA 0.820 56.895 56.100 -0.042 0.000 0.960 215 R CB -0.465 29.799 30.300 -0.060 0.000 0.856 215 R HN 0.252 nan 8.270 nan 0.000 0.436 216 L N 0.192 121.359 121.223 -0.094 0.000 2.056 216 L HA -0.130 4.214 4.340 0.008 0.000 0.207 216 L C 2.292 179.111 176.870 -0.084 0.000 1.078 216 L CA 1.365 56.151 54.840 -0.090 0.000 0.749 216 L CB -0.617 41.364 42.059 -0.129 0.000 0.901 216 L HN -0.035 nan 8.230 nan 0.000 0.433 217 V N -0.597 119.242 119.914 -0.125 0.000 2.307 217 V HA -0.294 3.830 4.120 0.008 0.000 0.245 217 V C 2.541 178.534 176.094 -0.168 0.000 1.045 217 V CA 1.816 63.950 62.300 -0.276 0.000 1.024 217 V CB -0.448 31.121 31.823 -0.423 0.000 0.651 217 V HN 0.538 nan 8.190 nan 0.000 0.449 218 E N 0.046 120.223 120.200 -0.038 0.000 2.058 218 E HA -0.289 4.066 4.350 0.008 0.000 0.194 218 E C 1.861 178.485 176.600 0.039 0.000 0.997 218 E CA 1.782 58.240 56.400 0.096 0.000 0.801 218 E CB -0.113 29.718 29.700 0.219 0.000 0.746 218 E HN 0.597 nan 8.360 nan 0.000 0.450 219 D N 0.131 120.547 120.400 0.028 0.000 2.123 219 D HA -0.192 4.453 4.640 0.008 0.000 0.196 219 D C 1.871 178.193 176.300 0.038 0.000 0.992 219 D CA 1.332 55.350 54.000 0.029 0.000 0.833 219 D CB -0.250 40.558 40.800 0.014 0.000 0.954 219 D HN 0.233 nan 8.370 nan 0.000 0.455 220 M N 0.603 120.224 119.600 0.034 0.000 2.099 220 M HA -0.096 4.388 4.480 0.008 0.000 0.262 220 M C 1.888 178.266 176.300 0.131 0.000 1.067 220 M CA 1.633 56.978 55.300 0.074 0.000 1.124 220 M CB -0.155 32.498 32.600 0.087 0.000 1.353 220 M HN -0.081 nan 8.290 nan 0.000 0.410 221 E N -0.516 119.783 120.200 0.165 0.000 2.106 221 E HA -0.211 4.144 4.350 0.008 0.000 0.192 221 E C 1.596 178.295 176.600 0.166 0.000 0.984 221 E CA 1.300 57.861 56.400 0.269 0.000 0.806 221 E CB -0.025 29.887 29.700 0.353 0.000 0.750 221 E HN 0.550 nan 8.360 nan 0.000 0.458 222 N N 0.919 119.654 118.700 0.058 0.000 2.069 222 N HA -0.194 4.551 4.740 0.008 0.000 0.191 222 N C 1.642 177.200 175.510 0.081 0.000 1.031 222 N CA 1.247 54.325 53.050 0.047 0.000 0.852 222 N CB -0.323 38.188 38.487 0.040 0.000 1.018 222 N HN 0.025 nan 8.380 nan 0.000 0.423 223 K N 1.236 121.682 120.400 0.076 0.000 2.057 223 K HA 0.069 4.393 4.320 0.008 0.000 0.207 223 K C 1.839 178.484 176.600 0.075 0.000 1.049 223 K CA 0.991 57.318 56.287 0.068 0.000 0.931 223 K CB -0.454 32.079 32.500 0.055 0.000 0.714 223 K HN 0.194 nan 8.250 nan 0.000 0.440 224 I N 0.242 120.869 120.570 0.096 0.000 2.315 224 I HA -0.191 3.984 4.170 0.008 0.000 0.248 224 I C 2.647 178.814 176.117 0.084 0.000 1.117 224 I CA 0.840 62.183 61.300 0.071 0.000 1.404 224 I CB -0.286 37.751 38.000 0.063 0.000 1.071 224 I HN 0.227 nan 8.210 nan 0.000 0.419 225 R N 1.170 121.782 120.500 0.188 0.000 2.096 225 R HA -0.222 4.122 4.340 0.008 0.000 0.240 225 R C 2.551 178.938 176.300 0.144 0.000 1.139 225 R CA 2.337 58.594 56.100 0.262 0.000 0.952 225 R CB -0.258 30.209 30.300 0.278 0.000 0.854 225 R HN 0.468 nan 8.270 nan 0.000 0.436 226 S N -0.754 115.010 115.700 0.107 0.000 2.383 226 S HA -0.091 4.383 4.470 0.008 0.000 0.227 226 S C 1.929 176.571 174.600 0.071 0.000 1.026 226 S CA 1.576 59.828 58.200 0.086 0.000 0.981 226 S CB -0.477 62.765 63.200 0.069 0.000 0.818 226 S HN 0.362 nan 8.310 nan 0.000 0.472 227 T N 3.383 117.969 114.554 0.052 0.000 2.708 227 T HA 0.045 4.400 4.350 0.008 0.000 0.266 227 T C 1.771 176.486 174.700 0.026 0.000 1.037 227 T CA 1.556 63.676 62.100 0.034 0.000 1.146 227 T CB -0.695 68.184 68.868 0.019 0.000 0.865 227 T HN 0.291 nan 8.240 nan 0.000 0.435 228 L N 1.408 122.626 121.223 -0.008 0.000 2.013 228 L HA -0.222 4.123 4.340 0.008 0.000 0.212 228 L C 2.742 179.593 176.870 -0.032 0.000 1.073 228 L CA 1.575 56.367 54.840 -0.080 0.000 0.753 228 L CB -0.743 41.167 42.059 -0.248 0.000 0.890 228 L HN 0.436 nan 8.230 nan 0.000 0.432 229 N N -0.054 118.696 118.700 0.083 0.000 2.069 229 N HA -0.249 4.495 4.740 0.008 0.000 0.191 229 N C 1.736 177.367 175.510 0.202 0.000 1.031 229 N CA 1.761 54.961 53.050 0.249 0.000 0.852 229 N CB 0.057 38.676 38.487 0.221 0.000 1.018 229 N HN 0.431 nan 8.380 nan 0.000 0.423 230 E N 0.146 120.415 120.200 0.115 0.000 2.031 230 E HA -0.156 4.198 4.350 0.008 0.000 0.193 230 E C 2.152 178.782 176.600 0.050 0.000 0.994 230 E CA 1.073 57.522 56.400 0.083 0.000 0.800 230 E CB 0.043 29.776 29.700 0.055 0.000 0.752 230 E HN 0.383 nan 8.360 nan 0.000 0.447 231 I N 0.085 120.673 120.570 0.031 0.000 2.163 231 I HA -0.227 3.947 4.170 0.008 0.000 0.240 231 I C 2.155 178.224 176.117 -0.080 0.000 1.081 231 I CA 1.546 62.838 61.300 -0.014 0.000 1.353 231 I CB -1.132 36.867 38.000 -0.003 0.000 1.054 231 I HN 0.142 nan 8.210 nan 0.000 0.407 232 Y N 0.341 120.415 120.300 -0.376 0.000 2.133 232 Y HA -0.137 4.416 4.550 0.006 0.000 0.287 232 Y C 2.384 177.937 175.900 -0.579 0.000 1.134 232 Y CA 1.608 59.313 58.100 -0.658 0.000 1.133 232 Y CB -0.790 36.929 38.460 -1.235 0.000 0.987 232 Y HN 0.028 nan 8.280 nan 0.000 0.502 233 F N -2.070 117.979 119.950 0.165 0.000 2.749 233 F HA 0.280 4.810 4.527 0.005 0.000 0.300 233 F C 1.955 177.789 175.800 0.057 0.000 1.103 233 F CA 0.352 58.411 58.000 0.097 0.000 1.342 233 F CB -0.052 39.001 39.000 0.088 0.000 1.098 233 F HN -0.023 nan 8.300 nan 0.000 0.586 234 G N 0.112 108.997 108.800 0.142 0.000 2.764 234 G HA2 -0.005 3.959 3.960 0.008 0.000 0.218 234 G HA3 -0.005 3.959 3.960 0.008 0.000 0.218 234 G C 1.325 176.247 174.900 0.037 0.000 1.304 234 G CA -0.040 45.114 45.100 0.090 0.000 0.847 234 G HN 0.051 nan 8.290 nan 0.000 0.610 235 K N 0.222 120.625 120.400 0.005 0.000 2.026 235 K HA -0.115 4.209 4.320 0.008 0.000 0.208 235 K C 2.833 179.406 176.600 -0.044 0.000 1.048 235 K CA 2.199 58.473 56.287 -0.022 0.000 0.929 235 K CB -0.340 32.138 32.500 -0.037 0.000 0.713 235 K HN 0.427 nan 8.250 nan 0.000 0.439 236 T N -0.959 113.545 114.554 -0.083 0.000 2.821 236 T HA -0.159 4.196 4.350 0.008 0.000 0.267 236 T C 1.891 176.565 174.700 -0.043 0.000 1.046 236 T CA 1.442 63.484 62.100 -0.097 0.000 1.139 236 T CB -0.188 68.572 68.868 -0.179 0.000 0.871 236 T HN 0.253 nan 8.240 nan 0.000 0.454 237 K N 0.961 121.357 120.400 -0.007 0.000 2.057 237 K HA -0.172 4.152 4.320 0.008 0.000 0.207 237 K C 1.828 178.438 176.600 0.016 0.000 1.049 237 K CA 1.895 58.198 56.287 0.026 0.000 0.931 237 K CB -0.307 32.235 32.500 0.070 0.000 0.714 237 K HN 0.256 nan 8.250 nan 0.000 0.440 238 D N 0.724 121.131 120.400 0.012 0.000 2.144 238 D HA -0.130 4.515 4.640 0.008 0.000 0.199 238 D C 1.879 178.178 176.300 -0.002 0.000 0.984 238 D CA 1.030 55.035 54.000 0.008 0.000 0.834 238 D CB -0.079 40.725 40.800 0.008 0.000 0.955 238 D HN 0.308 nan 8.370 nan 0.000 0.465 239 I N 0.210 120.773 120.570 -0.013 0.000 2.179 239 I HA -0.233 3.941 4.170 0.008 0.000 0.242 239 I C 2.408 178.518 176.117 -0.013 0.000 1.088 239 I CA 0.552 61.841 61.300 -0.018 0.000 1.357 239 I CB -0.242 37.739 38.000 -0.033 0.000 1.051 239 I HN -0.117 nan 8.210 nan 0.000 0.409 240 V N 1.379 121.286 119.914 -0.011 0.000 2.252 240 V HA -0.334 3.790 4.120 0.008 0.000 0.249 240 V C 2.112 178.206 176.094 0.001 0.000 1.056 240 V CA 2.190 64.487 62.300 -0.004 0.000 1.022 240 V CB -0.847 30.978 31.823 0.002 0.000 0.641 240 V HN 0.482 nan 8.190 nan 0.000 0.445 241 N N 0.568 119.272 118.700 0.005 0.000 2.396 241 N HA -0.072 4.673 4.740 0.008 0.000 0.180 241 N C 1.787 177.300 175.510 0.004 0.000 1.028 241 N CA 1.324 54.379 53.050 0.008 0.000 0.893 241 N CB -0.402 38.093 38.487 0.012 0.000 0.967 241 N HN 0.562 nan 8.380 nan 0.000 0.440 242 G N 0.461 109.262 108.800 0.001 0.000 2.534 242 G HA2 -0.070 3.894 3.960 0.008 0.000 0.217 242 G HA3 -0.070 3.894 3.960 0.008 0.000 0.217 242 G C 1.509 176.408 174.900 -0.002 0.000 1.128 242 G CA 0.098 45.198 45.100 -0.001 0.000 0.784 242 G HN 0.240 nan 8.290 nan 0.000 0.542 243 L N -1.276 119.946 121.223 -0.002 0.000 2.341 243 L HA 0.305 4.650 4.340 0.008 0.000 0.214 243 L C 1.598 178.468 176.870 -0.000 0.000 1.115 243 L CA 0.287 55.125 54.840 -0.003 0.000 0.820 243 L CB -0.012 42.044 42.059 -0.004 0.000 0.944 243 L HN 0.094 nan 8.230 nan 0.000 0.452 244 R N 0.000 120.501 120.500 0.002 0.000 2.786 244 R HA 0.000 4.345 4.340 0.008 0.000 0.208 244 R CA 0.000 56.102 56.100 0.003 0.000 0.921 244 R CB 0.000 30.302 30.300 0.004 0.000 0.687 244 R HN 0.000 nan 8.270 nan 0.000 0.535