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 3i9k_1_B DATA FIRST_RESID 1 DATA SEQUENCE IVPTRELENV FLGRcKDYEI TRYLDILPRV RSDcSALWKD FFKAFSFKNP DATA SEQUENCE cDLDLGSYKD FFTSAQQQLP KNKVMFWSGV YDEAHDYANT GRKYITLEDT DATA SEQUENCE LPGYMLNSLV WcGQRANPGF NEKVcPDFKT cPVQARESFW GMASSSYAHS DATA SEQUENCE AEGEVTYMVD GSNPKVPAYR PDSFFGKYGL PNLTNKVTRV KVIVLHRLGE DATA SEQUENCE KIIEKcGAGS LLDLEKLVKA KHFAFDcVEN PRAVLFLLcS DNPNAREcRL DATA SEQUENCE A 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.152 176.117 0.058 0.000 1.063 1 I CA 0.000 61.335 61.300 0.058 0.000 1.566 1 I CB 0.000 38.033 38.000 0.055 0.000 1.214 2 V N 2.993 122.936 119.914 0.048 0.000 2.364 2 V HA 0.424 4.544 4.120 0.000 0.000 0.272 2 V C -2.079 174.056 176.094 0.070 0.000 1.036 2 V CA -1.342 60.990 62.300 0.053 0.000 0.880 2 V CB 0.774 32.623 31.823 0.042 0.000 0.991 2 V HN 0.596 nan 8.190 nan 0.000 0.460 3 P HA 0.156 nan 4.420 nan 0.000 0.271 3 P C 0.105 177.493 177.300 0.148 0.000 1.218 3 P CA -0.160 63.025 63.100 0.141 0.000 0.780 3 P CB 0.184 31.997 31.700 0.188 0.000 0.901 4 T N 3.720 118.381 114.554 0.178 0.000 2.905 4 T HA 0.007 4.357 4.350 0.000 0.000 0.299 4 T C 0.716 175.521 174.700 0.174 0.000 1.024 4 T CA 0.156 62.354 62.100 0.163 0.000 1.151 4 T CB -0.134 68.845 68.868 0.185 0.000 0.987 4 T HN 0.246 nan 8.240 nan 0.000 0.535 5 R N 2.395 122.968 120.500 0.122 0.000 2.641 5 R HA 0.104 4.444 4.340 0.000 0.000 0.269 5 R C 0.616 176.978 176.300 0.105 0.000 1.074 5 R CA -0.331 55.837 56.100 0.113 0.000 1.133 5 R CB 0.267 30.610 30.300 0.072 0.000 1.029 5 R HN 0.746 nan 8.270 nan 0.000 0.488 6 E N 1.126 121.391 120.200 0.108 0.000 2.269 6 E HA -0.253 4.097 4.350 0.000 0.000 0.223 6 E C 0.684 177.295 176.600 0.019 0.000 1.244 6 E CA 0.064 56.496 56.400 0.054 0.000 0.713 6 E CB -0.878 28.830 29.700 0.014 0.000 1.178 6 E HN 0.439 nan 8.360 nan 0.000 0.370 7 L N 0.899 122.174 121.223 0.086 0.000 1.990 7 L HA -0.235 4.105 4.340 0.000 0.000 0.213 7 L C 2.385 179.173 176.870 -0.137 0.000 1.072 7 L CA 2.802 57.686 54.840 0.072 0.000 0.755 7 L CB -0.365 41.822 42.059 0.214 0.000 0.889 7 L HN 0.396 nan 8.230 nan 0.000 0.432 8 E N -0.976 118.937 120.200 -0.478 0.000 2.058 8 E HA -0.261 4.089 4.350 0.000 0.000 0.194 8 E C 1.909 178.164 176.600 -0.574 0.000 0.997 8 E CA 1.419 57.113 56.400 -1.177 0.000 0.801 8 E CB -0.072 28.765 29.700 -1.439 0.000 0.746 8 E HN 0.571 nan 8.360 nan 0.000 0.450 9 N N 0.167 118.673 118.700 -0.323 0.000 2.120 9 N HA -0.147 4.594 4.740 0.000 0.000 0.188 9 N C 1.895 177.349 175.510 -0.093 0.000 1.024 9 N CA 1.300 54.243 53.050 -0.178 0.000 0.852 9 N CB -0.378 38.043 38.487 -0.111 0.000 1.003 9 N HN 0.079 nan 8.380 nan 0.000 0.424 10 V N 1.061 120.940 119.914 -0.058 0.000 2.270 10 V HA -0.192 3.928 4.120 0.000 0.000 0.245 10 V C 2.020 178.125 176.094 0.018 0.000 1.043 10 V CA 1.324 63.617 62.300 -0.011 0.000 1.014 10 V CB -0.765 31.062 31.823 0.007 0.000 0.645 10 V HN 0.143 nan 8.190 nan 0.000 0.447 11 F N 0.583 120.443 119.950 -0.150 0.000 2.063 11 F HA -0.260 4.266 4.527 -0.002 0.000 0.298 11 F C 2.061 177.813 175.800 -0.081 0.000 1.109 11 F CA 1.972 59.889 58.000 -0.138 0.000 1.212 11 F CB -0.321 38.617 39.000 -0.103 0.000 0.973 11 F HN 0.021 nan 8.300 nan 0.000 0.480 12 L N -0.467 120.871 121.223 0.191 0.000 2.156 12 L HA -0.063 4.277 4.340 0.000 0.000 0.208 12 L C 2.762 179.654 176.870 0.037 0.000 1.095 12 L CA 1.080 55.999 54.840 0.132 0.000 0.770 12 L CB -1.384 40.679 42.059 0.008 0.000 0.914 12 L HN 0.356 nan 8.230 nan 0.000 0.439 13 G N -0.195 108.613 108.800 0.013 0.000 2.402 13 G HA2 -0.195 3.766 3.960 0.000 0.000 0.216 13 G HA3 -0.195 3.766 3.960 0.000 0.000 0.216 13 G C 1.730 176.663 174.900 0.055 0.000 1.162 13 G CA 0.239 45.352 45.100 0.021 0.000 0.777 13 G HN 0.243 nan 8.290 nan 0.000 0.539 14 R N -0.598 119.937 120.500 0.057 0.000 2.081 14 R HA -0.071 4.269 4.340 0.000 0.000 0.235 14 R C 2.608 179.005 176.300 0.160 0.000 1.131 14 R CA 1.210 57.410 56.100 0.168 0.000 0.960 14 R CB -0.907 29.468 30.300 0.125 0.000 0.856 14 R HN 0.424 nan 8.270 nan 0.000 0.436 15 c N 1.244 119.836 118.600 -0.013 0.000 2.429 15 c HA -0.114 4.456 4.570 0.000 0.000 0.277 15 c C 2.628 176.754 174.090 0.059 0.000 1.262 15 c CA 1.042 57.342 56.329 -0.048 0.000 1.733 15 c CB -0.504 41.929 42.510 -0.129 0.000 2.010 15 c HN 0.334 nan 8.230 nan 0.000 0.483 16 K N 1.130 121.566 120.400 0.061 0.000 2.031 16 K HA -0.099 4.222 4.320 0.000 0.000 0.205 16 K C 1.778 178.418 176.600 0.067 0.000 1.049 16 K CA 2.339 58.662 56.287 0.060 0.000 0.939 16 K CB -0.870 31.655 32.500 0.042 0.000 0.717 16 K HN 0.496 nan 8.250 nan 0.000 0.438 17 D N -0.668 119.778 120.400 0.078 0.000 2.133 17 D HA -0.248 4.392 4.640 0.000 0.000 0.192 17 D C 1.839 178.161 176.300 0.037 0.000 1.001 17 D CA 1.452 55.492 54.000 0.068 0.000 0.844 17 D CB -0.358 40.514 40.800 0.119 0.000 0.944 17 D HN 0.354 nan 8.370 nan 0.000 0.447 18 Y N 1.314 121.570 120.300 -0.074 0.000 2.163 18 Y HA -0.098 4.451 4.550 -0.001 0.000 0.288 18 Y C 2.322 178.164 175.900 -0.097 0.000 1.136 18 Y CA 2.277 60.258 58.100 -0.199 0.000 1.147 18 Y CB -0.596 37.706 38.460 -0.263 0.000 0.987 18 Y HN 0.074 nan 8.280 nan 0.000 0.509 19 E N -0.068 120.281 120.200 0.249 0.000 2.065 19 E HA -0.248 4.102 4.350 0.000 0.000 0.201 19 E C 1.899 178.537 176.600 0.063 0.000 1.016 19 E CA 2.239 58.738 56.400 0.165 0.000 0.818 19 E CB -0.255 29.505 29.700 0.099 0.000 0.749 19 E HN 0.488 nan 8.360 nan 0.000 0.453 20 I N 0.323 120.905 120.570 0.021 0.000 2.480 20 I HA -0.096 4.075 4.170 0.000 0.000 0.251 20 I C 2.515 178.601 176.117 -0.051 0.000 1.124 20 I CA 1.701 62.995 61.300 -0.010 0.000 1.444 20 I CB -0.896 37.102 38.000 -0.004 0.000 1.098 20 I HN 0.346 nan 8.210 nan 0.000 0.428 21 T N -2.357 112.139 114.554 -0.096 0.000 2.969 21 T HA 0.236 4.586 4.350 0.000 0.000 0.258 21 T C 0.855 175.404 174.700 -0.251 0.000 0.962 21 T CA -0.334 61.682 62.100 -0.140 0.000 0.903 21 T CB 0.606 69.410 68.868 -0.108 0.000 1.177 21 T HN -0.088 nan 8.240 nan 0.000 0.511 22 R N 0.940 121.197 120.500 -0.405 0.000 2.460 22 R HA 0.447 4.788 4.340 0.000 0.000 0.303 22 R C -0.520 175.416 176.300 -0.607 0.000 0.968 22 R CA -0.868 54.826 56.100 -0.677 0.000 0.889 22 R CB 0.152 29.854 30.300 -0.997 0.000 1.123 22 R HN 0.437 nan 8.270 nan 0.000 0.455 23 Y N -0.079 119.981 120.300 -0.400 0.000 4.177 23 Y HA -0.293 4.257 4.550 0.000 0.000 0.227 23 Y C 1.366 177.160 175.900 -0.177 0.000 1.154 23 Y CA 0.224 58.166 58.100 -0.264 0.000 1.887 23 Y CB -2.211 36.092 38.460 -0.262 0.000 1.594 23 Y HN 0.540 nan 8.280 nan 0.000 0.668 24 L N -0.099 121.072 121.223 -0.086 0.000 2.127 24 L HA -0.229 4.111 4.340 0.000 0.000 0.211 24 L C 1.705 178.570 176.870 -0.008 0.000 1.089 24 L CA 1.853 56.668 54.840 -0.043 0.000 0.757 24 L CB -0.222 41.800 42.059 -0.062 0.000 0.899 24 L HN 0.325 nan 8.230 nan 0.000 0.434 25 D N -1.129 119.265 120.400 -0.010 0.000 2.369 25 D HA 0.177 4.817 4.640 0.000 0.000 0.211 25 D C 1.769 178.079 176.300 0.017 0.000 1.077 25 D CA 0.485 54.483 54.000 -0.003 0.000 0.842 25 D CB 0.888 41.676 40.800 -0.019 0.000 0.947 25 D HN 0.397 nan 8.370 nan 0.000 0.509 26 I N -0.675 119.926 120.570 0.052 0.000 3.673 26 I HA 0.124 4.294 4.170 0.000 0.000 0.281 26 I C 0.478 176.636 176.117 0.068 0.000 1.182 26 I CA 0.289 61.631 61.300 0.072 0.000 1.391 26 I CB 0.821 38.912 38.000 0.150 0.000 1.383 26 I HN -0.233 nan 8.210 nan 0.000 0.456 27 L N 2.508 123.788 121.223 0.094 0.000 2.381 27 L HA 0.486 4.826 4.340 0.000 0.000 0.268 27 L C -2.525 174.399 176.870 0.091 0.000 0.997 27 L CA -1.833 53.059 54.840 0.086 0.000 0.818 27 L CB 2.168 44.291 42.059 0.107 0.000 1.310 27 L HN -0.163 nan 8.230 nan 0.000 0.416 28 P HA 0.153 nan 4.420 nan 0.000 0.272 28 P C -1.014 176.339 177.300 0.089 0.000 1.223 28 P CA -0.556 62.582 63.100 0.063 0.000 0.784 28 P CB 0.560 32.285 31.700 0.042 0.000 0.923 29 R N 0.897 121.443 120.500 0.078 0.000 2.694 29 R HA 0.298 4.638 4.340 0.000 0.000 0.268 29 R C 0.123 176.451 176.300 0.046 0.000 1.061 29 R CA -0.719 55.429 56.100 0.080 0.000 1.133 29 R CB -0.340 29.996 30.300 0.061 0.000 1.020 29 R HN 0.296 nan 8.270 nan 0.000 0.475 30 V N 2.883 122.815 119.914 0.030 0.000 2.743 30 V HA 0.178 4.298 4.120 0.000 0.000 0.301 30 V C 1.888 177.992 176.094 0.017 0.000 1.057 30 V CA -0.333 61.971 62.300 0.006 0.000 1.006 30 V CB 1.538 33.342 31.823 -0.032 0.000 1.024 30 V HN 0.676 nan 8.190 nan 0.000 0.473 31 R N 1.069 121.578 120.500 0.015 0.000 2.092 31 R HA 0.002 4.342 4.340 0.000 0.000 0.231 31 R C 0.736 177.054 176.300 0.029 0.000 1.119 31 R CA 0.651 56.765 56.100 0.022 0.000 0.970 31 R CB -0.056 30.257 30.300 0.021 0.000 0.864 31 R HN 0.617 nan 8.270 nan 0.000 0.440 32 S N 1.343 117.061 115.700 0.029 0.000 2.580 32 S HA 0.029 4.499 4.470 0.000 0.000 0.274 32 S C -0.263 174.372 174.600 0.059 0.000 1.329 32 S CA -0.797 57.431 58.200 0.047 0.000 1.036 32 S CB 1.118 64.351 63.200 0.055 0.000 0.919 32 S HN 0.220 nan 8.310 nan 0.000 0.515 33 D N 0.260 120.703 120.400 0.071 0.000 2.377 33 D HA 0.117 4.757 4.640 0.000 0.000 0.245 33 D C 1.000 177.375 176.300 0.125 0.000 1.196 33 D CA -0.670 53.379 54.000 0.081 0.000 0.962 33 D CB 0.086 40.928 40.800 0.070 0.000 1.127 33 D HN 0.366 nan 8.370 nan 0.000 0.471 34 c N -0.046 118.634 118.600 0.133 0.000 2.413 34 c HA -0.138 4.432 4.570 0.000 0.000 0.277 34 c C 2.831 177.093 174.090 0.288 0.000 1.265 34 c CA 1.516 57.970 56.329 0.209 0.000 1.752 34 c CB -1.455 41.149 42.510 0.157 0.000 1.998 34 c HN 0.826 nan 8.230 nan 0.000 0.489 35 S N 1.607 117.424 115.700 0.195 0.000 2.383 35 S HA -0.049 4.422 4.470 0.000 0.000 0.227 35 S C 1.990 176.723 174.600 0.222 0.000 1.026 35 S CA 1.331 59.650 58.200 0.200 0.000 0.981 35 S CB -0.516 62.753 63.200 0.114 0.000 0.818 35 S HN 0.598 nan 8.310 nan 0.000 0.472 36 A N 2.173 125.099 122.820 0.175 0.000 1.902 36 A HA 0.133 4.454 4.320 0.000 0.000 0.217 36 A C 2.343 180.049 177.584 0.203 0.000 1.181 36 A CA 1.455 53.583 52.037 0.153 0.000 0.623 36 A CB -0.944 18.125 19.000 0.115 0.000 0.818 36 A HN 0.540 nan 8.150 nan 0.000 0.443 37 L N -1.512 119.879 121.223 0.281 0.000 2.042 37 L HA -0.227 4.114 4.340 0.000 0.000 0.210 37 L C 2.647 179.780 176.870 0.437 0.000 1.076 37 L CA 1.652 56.754 54.840 0.436 0.000 0.749 37 L CB -0.547 41.812 42.059 0.499 0.000 0.893 37 L HN 0.810 nan 8.230 nan 0.000 0.432 38 W N 1.888 123.272 121.300 0.139 0.000 2.335 38 W HA -0.288 4.375 4.660 0.004 0.000 0.311 38 W C 2.457 178.891 176.519 -0.141 0.000 1.213 38 W CA 2.061 59.163 57.345 -0.405 0.000 1.274 38 W CB -0.157 29.069 29.460 -0.389 0.000 1.148 38 W HN 0.175 nan 8.180 nan 0.000 0.498 39 K N 0.336 120.690 120.400 -0.076 0.000 2.097 39 K HA -0.214 4.106 4.320 0.000 0.000 0.206 39 K C 1.595 178.105 176.600 -0.149 0.000 1.049 39 K CA 2.096 58.314 56.287 -0.115 0.000 0.933 39 K CB -0.418 32.108 32.500 0.042 0.000 0.717 39 K HN -0.064 nan 8.250 nan 0.000 0.442 40 D N -0.158 120.231 120.400 -0.019 0.000 2.149 40 D HA -0.130 4.510 4.640 0.000 0.000 0.201 40 D C 1.604 177.888 176.300 -0.027 0.000 0.972 40 D CA 0.731 54.758 54.000 0.045 0.000 0.835 40 D CB -0.153 40.778 40.800 0.218 0.000 0.966 40 D HN 0.209 nan 8.370 nan 0.000 0.476 41 F N 0.634 120.379 119.950 -0.342 0.000 2.113 41 F HA -0.161 4.367 4.527 0.001 0.000 0.297 41 F C 2.048 177.520 175.800 -0.546 0.000 1.103 41 F CA 0.959 58.589 58.000 -0.616 0.000 1.248 41 F CB -0.433 37.895 39.000 -1.120 0.000 0.999 41 F HN -0.159 nan 8.300 nan 0.000 0.475 42 F N 2.291 121.536 119.950 -1.175 0.000 2.186 42 F HA -0.119 4.409 4.527 0.001 0.000 0.299 42 F C 2.482 177.595 175.800 -1.145 0.000 1.090 42 F CA 1.995 59.097 58.000 -1.497 0.000 1.307 42 F CB -0.751 37.353 39.000 -1.494 0.000 1.019 42 F HN 0.127 nan 8.300 nan 0.000 0.489 43 K N 0.031 120.024 120.400 -0.678 0.000 2.442 43 K HA 0.071 4.391 4.320 0.000 0.000 0.198 43 K C 1.887 178.162 176.600 -0.542 0.000 1.042 43 K CA 0.998 56.958 56.287 -0.544 0.000 0.958 43 K CB -0.490 31.846 32.500 -0.274 0.000 0.766 43 K HN 0.192 nan 8.250 nan 0.000 0.474 44 A N 1.394 123.842 122.820 -0.620 0.000 1.929 44 A HA -0.026 4.294 4.320 0.000 0.000 0.216 44 A C 1.699 178.957 177.584 -0.544 0.000 1.176 44 A CA 1.085 52.749 52.037 -0.621 0.000 0.628 44 A CB -0.532 17.841 19.000 -1.045 0.000 0.816 44 A HN 0.650 nan 8.150 nan 0.000 0.444 45 F N -1.056 118.512 119.950 -0.635 0.000 2.784 45 F HA 0.334 4.861 4.527 -0.000 0.000 0.323 45 F C 0.758 176.331 175.800 -0.379 0.000 1.085 45 F CA -0.132 57.626 58.000 -0.403 0.000 1.196 45 F CB -0.489 38.384 39.000 -0.211 0.000 1.053 45 F HN 0.053 nan 8.300 nan 0.000 0.578 46 S N 0.289 115.279 115.700 -1.183 0.000 2.585 46 S HA 0.335 4.805 4.470 0.000 0.000 0.273 46 S C -0.013 174.351 174.600 -0.393 0.000 1.339 46 S CA -0.187 57.345 58.200 -1.114 0.000 1.028 46 S CB 0.069 62.098 63.200 -1.953 0.000 0.906 46 S HN 0.384 nan 8.310 nan 0.000 0.528 47 F N -1.186 118.606 119.950 -0.263 0.000 3.074 47 F HA -0.154 4.374 4.527 0.001 0.000 0.289 47 F C 0.392 176.133 175.800 -0.099 0.000 0.863 47 F CA 1.039 58.959 58.000 -0.134 0.000 1.121 47 F CB -1.922 36.995 39.000 -0.138 0.000 1.169 47 F HN 0.659 nan 8.300 nan 0.000 0.570 48 K N -0.412 119.979 120.400 -0.014 0.000 2.477 48 K HA 0.425 4.745 4.320 0.000 0.000 0.255 48 K C -0.139 176.473 176.600 0.019 0.000 0.952 48 K CA -1.197 55.095 56.287 0.009 0.000 0.826 48 K CB 1.753 34.248 32.500 -0.008 0.000 1.331 48 K HN 0.011 nan 8.250 nan 0.000 0.437 49 N N 2.404 121.116 118.700 0.020 0.000 2.374 49 N HA -0.041 4.699 4.740 0.000 0.000 0.241 49 N C -1.664 173.866 175.510 0.034 0.000 1.262 49 N CA -0.970 52.090 53.050 0.016 0.000 0.880 49 N CB 0.441 38.928 38.487 -0.000 0.000 1.105 49 N HN 0.317 nan 8.380 nan 0.000 0.438 50 P HA -0.054 nan 4.420 nan 0.000 0.226 50 P C 0.029 177.342 177.300 0.022 0.000 1.153 50 P CA 1.057 64.200 63.100 0.071 0.000 0.777 50 P CB 0.141 31.851 31.700 0.017 0.000 0.794 51 c N -0.578 117.987 118.600 -0.060 0.000 2.855 51 c HA 0.209 4.779 4.570 0.000 0.000 0.279 51 c C 1.098 175.200 174.090 0.020 0.000 1.270 51 c CA -0.304 55.984 56.329 -0.068 0.000 1.702 51 c CB -1.646 40.781 42.510 -0.139 0.000 1.949 51 c HN 0.160 nan 8.230 nan 0.000 0.618 52 D N 1.948 122.371 120.400 0.039 0.000 2.713 52 D HA 0.337 4.977 4.640 0.000 0.000 0.229 52 D C -0.234 176.101 176.300 0.057 0.000 1.136 52 D CA 0.505 54.527 54.000 0.037 0.000 1.010 52 D CB -0.408 40.403 40.800 0.020 0.000 1.084 52 D HN 0.395 nan 8.370 nan 0.000 0.495 53 L N 1.507 122.785 121.223 0.092 0.000 2.371 53 L HA 0.520 4.861 4.340 0.000 0.000 0.262 53 L C -0.454 176.489 176.870 0.122 0.000 1.006 53 L CA -1.055 53.855 54.840 0.116 0.000 0.818 53 L CB 2.222 44.409 42.059 0.214 0.000 1.354 53 L HN 0.119 nan 8.230 nan 0.000 0.415 54 D N 0.438 120.910 120.400 0.119 0.000 2.652 54 D HA 0.223 4.863 4.640 0.000 0.000 0.285 54 D C 0.287 176.682 176.300 0.158 0.000 1.173 54 D CA -0.801 53.277 54.000 0.130 0.000 0.981 54 D CB 0.997 41.852 40.800 0.092 0.000 1.440 54 D HN 0.248 nan 8.370 nan 0.000 0.485 55 L N 0.297 121.610 121.223 0.151 0.000 2.261 55 L HA 0.166 4.506 4.340 0.000 0.000 0.216 55 L C 1.907 178.863 176.870 0.143 0.000 1.114 55 L CA 2.357 57.286 54.840 0.149 0.000 0.777 55 L CB -0.838 41.319 42.059 0.163 0.000 0.910 55 L HN 0.729 nan 8.230 nan 0.000 0.440 56 G N -2.709 106.162 108.800 0.119 0.000 2.880 56 G HA2 -0.073 3.887 3.960 0.000 0.000 0.209 56 G HA3 -0.073 3.887 3.960 0.000 0.000 0.209 56 G C 1.502 176.467 174.900 0.108 0.000 1.157 56 G CA 0.566 45.729 45.100 0.105 0.000 0.779 56 G HN 0.408 nan 8.290 nan 0.000 0.539 57 S N 0.162 115.925 115.700 0.105 0.000 2.359 57 S HA -0.119 4.352 4.470 0.000 0.000 0.224 57 S C 1.476 176.037 174.600 -0.065 0.000 1.035 57 S CA 0.947 59.131 58.200 -0.027 0.000 1.018 57 S CB -0.338 62.799 63.200 -0.105 0.000 0.876 57 S HN 0.538 nan 8.310 nan 0.000 0.448 58 Y N 1.430 121.876 120.300 0.243 0.000 2.532 58 Y HA 0.291 4.842 4.550 0.000 0.000 0.283 58 Y C 1.799 177.931 175.900 0.387 0.000 1.181 58 Y CA -0.433 57.875 58.100 0.347 0.000 1.256 58 Y CB -0.040 38.754 38.460 0.557 0.000 1.112 58 Y HN 0.065 nan 8.280 nan 0.000 0.521 59 K N 0.918 121.523 120.400 0.341 0.000 2.015 59 K HA -0.244 4.076 4.320 0.000 0.000 0.216 59 K C 0.905 177.641 176.600 0.226 0.000 1.052 59 K CA 2.336 58.776 56.287 0.256 0.000 0.937 59 K CB -0.175 32.410 32.500 0.141 0.000 0.719 59 K HN 0.334 nan 8.250 nan 0.000 0.446 60 D N -0.067 120.435 120.400 0.171 0.000 2.117 60 D HA -0.164 4.476 4.640 0.000 0.000 0.197 60 D C 1.709 178.106 176.300 0.161 0.000 0.987 60 D CA 0.861 54.940 54.000 0.132 0.000 0.829 60 D CB -0.426 40.430 40.800 0.093 0.000 0.961 60 D HN 0.234 nan 8.370 nan 0.000 0.460 61 F N 0.718 120.711 119.950 0.070 0.000 2.102 61 F HA -0.176 4.351 4.527 0.000 0.000 0.298 61 F C 1.969 177.725 175.800 -0.073 0.000 1.105 61 F CA 1.190 59.191 58.000 0.001 0.000 1.239 61 F CB -0.558 38.446 39.000 0.006 0.000 0.991 61 F HN -0.176 nan 8.300 nan 0.000 0.474 62 F N 0.569 120.480 119.950 -0.065 0.000 2.234 62 F HA -0.110 4.418 4.527 0.000 0.000 0.299 62 F C 2.541 178.236 175.800 -0.175 0.000 1.087 62 F CA 1.647 59.492 58.000 -0.259 0.000 1.340 62 F CB -1.350 37.592 39.000 -0.097 0.000 1.031 62 F HN -0.082 nan 8.300 nan 0.000 0.500 63 T N -1.043 113.558 114.554 0.078 0.000 2.652 63 T HA -0.195 4.156 4.350 0.000 0.000 0.267 63 T C 2.326 177.018 174.700 -0.014 0.000 1.039 63 T CA 1.909 64.034 62.100 0.041 0.000 1.153 63 T CB -0.508 68.393 68.868 0.055 0.000 0.863 63 T HN 0.153 nan 8.240 nan 0.000 0.428 64 S N 0.964 116.636 115.700 -0.046 0.000 2.382 64 S HA 0.004 4.474 4.470 0.000 0.000 0.228 64 S C 2.255 176.783 174.600 -0.120 0.000 1.027 64 S CA 0.991 59.158 58.200 -0.056 0.000 0.991 64 S CB -0.320 62.861 63.200 -0.032 0.000 0.823 64 S HN 0.572 nan 8.310 nan 0.000 0.469 65 A N 0.198 122.858 122.820 -0.267 0.000 2.251 65 A HA 0.226 4.546 4.320 0.000 0.000 0.209 65 A C 0.966 178.440 177.584 -0.183 0.000 1.187 65 A CA 0.050 51.883 52.037 -0.340 0.000 0.823 65 A CB -0.069 18.452 19.000 -0.798 0.000 0.846 65 A HN 0.381 nan 8.150 nan 0.000 0.486 66 Q N 0.902 120.652 119.800 -0.083 0.000 2.293 66 Q HA 0.406 4.747 4.340 0.000 0.000 0.251 66 Q C -0.577 175.425 176.000 0.002 0.000 0.930 66 Q CA 0.460 56.262 55.803 -0.001 0.000 0.893 66 Q CB 0.428 29.198 28.738 0.054 0.000 1.215 66 Q HN 0.563 nan 8.270 nan 0.000 0.425 67 Q N 1.834 121.647 119.800 0.023 0.000 2.306 67 Q HA 0.310 4.650 4.340 0.000 0.000 0.265 67 Q C -1.065 174.955 176.000 0.034 0.000 1.022 67 Q CA -0.794 55.025 55.803 0.026 0.000 0.853 67 Q CB 1.885 30.640 28.738 0.030 0.000 1.327 67 Q HN 0.613 nan 8.270 nan 0.000 0.449 68 Q N 1.920 121.734 119.800 0.024 0.000 2.286 68 Q HA 0.084 4.424 4.340 0.000 0.000 0.290 68 Q C -1.124 174.880 176.000 0.006 0.000 1.049 68 Q CA 0.378 56.187 55.803 0.011 0.000 0.923 68 Q CB 0.434 29.178 28.738 0.010 0.000 1.183 68 Q HN 0.467 nan 8.270 nan 0.000 0.383 69 L N 6.267 127.480 121.223 -0.018 0.000 2.331 69 L HA 0.524 4.864 4.340 0.000 0.000 0.275 69 L C -1.980 174.871 176.870 -0.031 0.000 1.022 69 L CA -2.443 52.381 54.840 -0.027 0.000 0.812 69 L CB 1.345 43.349 42.059 -0.090 0.000 1.257 69 L HN 0.602 nan 8.230 nan 0.000 0.435 70 P HA -0.003 nan 4.420 nan 0.000 0.266 70 P C -0.686 176.597 177.300 -0.029 0.000 1.215 70 P CA -0.194 62.895 63.100 -0.018 0.000 0.763 70 P CB 0.606 32.300 31.700 -0.010 0.000 0.806 71 K N 4.126 124.508 120.400 -0.030 0.000 2.524 71 K HA -0.087 4.233 4.320 0.000 0.000 0.279 71 K C 0.670 177.255 176.600 -0.025 0.000 0.993 71 K CA 0.186 56.454 56.287 -0.032 0.000 1.030 71 K CB -0.168 32.316 32.500 -0.027 0.000 0.891 71 K HN 0.393 nan 8.250 nan 0.000 0.488 72 N N 2.331 121.020 118.700 -0.018 0.000 2.909 72 N HA -0.178 4.562 4.740 0.000 0.000 0.242 72 N C -0.491 175.043 175.510 0.041 0.000 0.975 72 N CA 1.458 54.511 53.050 0.006 0.000 0.921 72 N CB -0.714 37.768 38.487 -0.008 0.000 1.112 72 N HN 0.677 nan 8.380 nan 0.000 0.581 73 K N 0.030 120.452 120.400 0.036 0.000 2.438 73 K HA 0.250 4.570 4.320 0.000 0.000 0.206 73 K C 0.038 176.742 176.600 0.173 0.000 1.081 73 K CA -0.007 56.329 56.287 0.081 0.000 1.053 73 K CB 1.432 33.923 32.500 -0.015 0.000 0.908 73 K HN -0.097 nan 8.250 nan 0.000 0.556 74 V N 2.758 122.715 119.914 0.073 0.000 2.583 74 V HA 0.222 4.342 4.120 0.000 0.000 0.287 74 V C -0.065 176.047 176.094 0.030 0.000 1.051 74 V CA -0.096 62.186 62.300 -0.030 0.000 1.010 74 V CB 1.138 32.816 31.823 -0.241 0.000 0.988 74 V HN 0.245 nan 8.190 nan 0.000 0.478 75 M N 5.463 125.067 119.600 0.007 0.000 2.464 75 M HA 0.672 5.152 4.480 0.000 0.000 0.308 75 M C -1.969 174.307 176.300 -0.041 0.000 1.127 75 M CA -0.283 55.008 55.300 -0.016 0.000 0.913 75 M CB 2.031 34.558 32.600 -0.122 0.000 1.689 75 M HN 0.458 nan 8.290 nan 0.000 0.445 76 F N 2.686 122.745 119.950 0.183 0.000 2.594 76 F HA 0.832 5.359 4.527 0.001 0.000 0.335 76 F C -0.822 175.133 175.800 0.259 0.000 1.058 76 F CA -0.168 57.945 58.000 0.188 0.000 0.981 76 F CB 1.733 40.750 39.000 0.029 0.000 1.289 76 F HN 0.674 nan 8.300 nan 0.000 0.490 77 W N -0.588 120.929 121.300 0.363 0.000 3.213 77 W HA 0.726 5.386 4.660 0.001 0.000 0.318 77 W C -2.197 174.483 176.519 0.269 0.000 1.248 77 W CA -1.230 56.212 57.345 0.160 0.000 1.187 77 W CB 1.194 30.634 29.460 -0.033 0.000 1.403 77 W HN 0.368 nan 8.180 nan 0.000 0.556 78 S N 0.674 116.592 115.700 0.364 0.000 2.619 78 S HA 0.592 5.062 4.470 0.000 0.000 0.280 78 S C 0.451 175.266 174.600 0.359 0.000 1.150 78 S CA 0.109 58.504 58.200 0.326 0.000 0.978 78 S CB 1.362 64.734 63.200 0.287 0.000 1.041 78 S HN 1.632 nan 8.310 nan 0.000 0.485 79 G N 1.258 110.333 108.800 0.459 0.000 2.179 79 G HA2 -0.259 3.702 3.960 0.000 0.000 0.260 79 G HA3 -0.259 3.702 3.960 0.000 0.000 0.260 79 G C 0.358 175.395 174.900 0.228 0.000 0.977 79 G CA 0.382 45.655 45.100 0.289 0.000 0.641 79 G HN 1.730 nan 8.290 nan 0.000 0.533 80 V N -3.243 116.829 119.914 0.263 0.000 2.792 80 V HA 0.587 4.708 4.120 0.000 0.000 0.360 80 V C 1.236 177.233 176.094 -0.162 0.000 1.306 80 V CA 0.062 62.396 62.300 0.056 0.000 1.245 80 V CB -0.506 31.325 31.823 0.014 0.000 1.382 80 V HN 0.366 nan 8.190 nan 0.000 0.636 81 Y N 2.038 122.101 120.300 -0.394 0.000 2.040 81 Y HA -0.257 4.293 4.550 0.001 0.000 0.275 81 Y C 2.080 177.794 175.900 -0.310 0.000 1.171 81 Y CA 2.797 60.448 58.100 -0.748 0.000 1.123 81 Y CB 0.044 38.162 38.460 -0.569 0.000 0.963 81 Y HN 0.443 nan 8.280 nan 0.000 0.493 82 D N -0.334 120.099 120.400 0.055 0.000 2.117 82 D HA -0.136 4.505 4.640 0.000 0.000 0.198 82 D C 2.005 178.282 176.300 -0.037 0.000 0.982 82 D CA 1.699 55.736 54.000 0.061 0.000 0.828 82 D CB -0.298 40.544 40.800 0.069 0.000 0.967 82 D HN 0.482 nan 8.370 nan 0.000 0.464 83 E N 0.896 121.056 120.200 -0.067 0.000 2.072 83 E HA -0.046 4.305 4.350 0.000 0.000 0.191 83 E C 2.050 178.596 176.600 -0.090 0.000 0.985 83 E CA 1.136 57.498 56.400 -0.063 0.000 0.801 83 E CB -0.294 29.363 29.700 -0.073 0.000 0.750 83 E HN 0.226 nan 8.360 nan 0.000 0.452 84 A N 0.528 123.217 122.820 -0.218 0.000 1.877 84 A HA -0.216 4.104 4.320 0.000 0.000 0.216 84 A C 1.723 179.082 177.584 -0.374 0.000 1.186 84 A CA 1.840 53.695 52.037 -0.303 0.000 0.620 84 A CB -0.825 17.860 19.000 -0.525 0.000 0.822 84 A HN 0.305 nan 8.150 nan 0.000 0.443 85 H N -0.274 118.570 119.070 -0.377 0.000 2.423 85 H HA -0.055 4.502 4.556 0.002 0.000 0.297 85 H C 1.583 176.864 175.328 -0.077 0.000 1.075 85 H CA 1.432 57.317 56.048 -0.271 0.000 1.342 85 H CB 0.002 29.491 29.762 -0.456 0.000 1.395 85 H HN 0.418 nan 8.280 nan 0.000 0.530 86 D N -0.354 120.074 120.400 0.047 0.000 2.097 86 D HA -0.171 4.469 4.640 0.000 0.000 0.197 86 D C 1.852 178.235 176.300 0.138 0.000 0.984 86 D CA 0.938 54.989 54.000 0.084 0.000 0.826 86 D CB -0.433 40.408 40.800 0.070 0.000 0.973 86 D HN 0.324 nan 8.370 nan 0.000 0.460 87 Y N 1.612 121.904 120.300 -0.014 0.000 2.200 87 Y HA -0.095 4.455 4.550 -0.000 0.000 0.290 87 Y C 2.219 178.184 175.900 0.109 0.000 1.137 87 Y CA 1.173 59.293 58.100 0.033 0.000 1.163 87 Y CB -0.609 37.853 38.460 0.003 0.000 0.988 87 Y HN -0.063 nan 8.280 nan 0.000 0.518 88 A N 0.278 123.117 122.820 0.033 0.000 1.933 88 A HA -0.183 4.137 4.320 0.000 0.000 0.218 88 A C 1.139 178.730 177.584 0.012 0.000 1.175 88 A CA 1.290 53.358 52.037 0.052 0.000 0.628 88 A CB -0.675 18.341 19.000 0.028 0.000 0.814 88 A HN 0.615 nan 8.150 nan 0.000 0.444 89 N N -1.230 117.491 118.700 0.036 0.000 2.726 89 N HA -0.156 4.584 4.740 0.000 0.000 0.253 89 N C -0.026 175.523 175.510 0.065 0.000 1.059 89 N CA 1.285 54.359 53.050 0.040 0.000 0.701 89 N CB -2.288 36.200 38.487 0.000 0.000 0.899 89 N HN 0.642 nan 8.380 nan 0.000 0.548 90 T N -0.836 113.795 114.554 0.129 0.000 3.795 90 T HA -0.047 4.304 4.350 0.000 0.000 0.370 90 T C 1.459 176.312 174.700 0.254 0.000 0.761 90 T CA 2.077 64.306 62.100 0.214 0.000 1.923 90 T CB -1.902 67.037 68.868 0.118 0.000 1.795 90 T HN 1.788 nan 8.240 nan 0.000 0.762 91 G N 0.823 109.748 108.800 0.208 0.000 2.225 91 G HA2 -0.408 3.552 3.960 0.000 0.000 0.254 91 G HA3 -0.408 3.552 3.960 0.000 0.000 0.254 91 G C 0.826 175.764 174.900 0.064 0.000 0.988 91 G CA 0.951 46.161 45.100 0.183 0.000 0.625 91 G HN 1.011 nan 8.290 nan 0.000 0.527 92 R N 0.668 121.180 120.500 0.019 0.000 2.073 92 R HA 0.230 4.570 4.340 0.000 0.000 0.229 92 R C 2.164 178.382 176.300 -0.136 0.000 1.120 92 R CA 1.835 57.907 56.100 -0.047 0.000 0.967 92 R CB -0.324 29.949 30.300 -0.044 0.000 0.862 92 R HN 0.392 nan 8.270 nan 0.000 0.436 93 K N -1.482 118.796 120.400 -0.203 0.000 2.262 93 K HA 0.134 4.454 4.320 0.000 0.000 0.200 93 K C -0.544 175.603 176.600 -0.756 0.000 1.058 93 K CA 0.392 56.402 56.287 -0.461 0.000 0.974 93 K CB 0.384 32.565 32.500 -0.532 0.000 0.910 93 K HN 0.103 nan 8.250 nan 0.000 0.484 94 Y N -0.516 119.705 120.300 -0.132 0.000 2.644 94 Y HA 0.369 4.919 4.550 -0.000 0.000 0.338 94 Y C -0.566 175.317 175.900 -0.028 0.000 1.119 94 Y CA -1.393 56.658 58.100 -0.081 0.000 1.060 94 Y CB 1.106 39.510 38.460 -0.093 0.000 1.294 94 Y HN -0.218 nan 8.280 nan 0.000 0.472 95 I N 1.356 122.040 120.570 0.190 0.000 2.437 95 I HA 0.406 4.576 4.170 0.000 0.000 0.298 95 I C 0.288 176.506 176.117 0.168 0.000 0.984 95 I CA -0.707 60.679 61.300 0.142 0.000 1.214 95 I CB 1.364 39.433 38.000 0.114 0.000 1.365 95 I HN 0.753 nan 8.210 nan 0.000 0.469 96 T N 2.671 117.300 114.554 0.125 0.000 2.949 96 T HA 0.371 4.721 4.350 0.000 0.000 0.287 96 T C 0.973 175.654 174.700 -0.033 0.000 1.034 96 T CA -0.689 61.467 62.100 0.093 0.000 1.018 96 T CB 1.327 70.219 68.868 0.041 0.000 1.135 96 T HN 0.334 nan 8.240 nan 0.000 0.532 97 L N 0.733 121.731 121.223 -0.375 0.000 2.081 97 L HA -0.032 4.308 4.340 0.000 0.000 0.212 97 L C 2.051 178.910 176.870 -0.018 0.000 1.080 97 L CA 1.991 56.471 54.840 -0.601 0.000 0.754 97 L CB -1.134 40.588 42.059 -0.561 0.000 0.893 97 L HN 0.792 nan 8.230 nan 0.000 0.433 98 E N -0.515 119.810 120.200 0.209 0.000 2.482 98 E HA -0.081 4.269 4.350 0.000 0.000 0.196 98 E C 1.394 178.179 176.600 0.308 0.000 1.047 98 E CA 0.667 57.255 56.400 0.313 0.000 0.869 98 E CB -0.217 29.682 29.700 0.333 0.000 0.836 98 E HN 0.555 nan 8.360 nan 0.000 0.520 99 D N 0.014 120.517 120.400 0.172 0.000 2.350 99 D HA -0.017 4.624 4.640 0.000 0.000 0.213 99 D C 0.510 176.663 176.300 -0.244 0.000 1.031 99 D CA 0.455 54.414 54.000 -0.068 0.000 0.861 99 D CB 0.195 40.850 40.800 -0.240 0.000 0.926 99 D HN 0.215 nan 8.370 nan 0.000 0.520 100 T N -1.108 113.429 114.554 -0.029 0.000 2.882 100 T HA 0.162 4.512 4.350 0.000 0.000 0.287 100 T C 1.447 176.063 174.700 -0.141 0.000 1.014 100 T CA -0.775 61.299 62.100 -0.043 0.000 1.049 100 T CB 1.914 70.798 68.868 0.027 0.000 1.001 100 T HN -0.185 nan 8.240 nan 0.000 0.525 101 L N 2.206 123.142 121.223 -0.479 0.000 1.978 101 L HA -0.014 4.326 4.340 0.000 0.000 0.218 101 L C -0.517 176.165 176.870 -0.312 0.000 1.075 101 L CA 2.312 56.644 54.840 -0.847 0.000 0.767 101 L CB -1.414 40.183 42.059 -0.772 0.000 0.890 101 L HN 0.647 nan 8.230 nan 0.000 0.434 102 P HA -0.078 nan 4.420 nan 0.000 0.217 102 P C 1.666 179.081 177.300 0.191 0.000 1.151 102 P CA 1.930 65.042 63.100 0.021 0.000 0.828 102 P CB -0.359 31.278 31.700 -0.106 0.000 0.788 103 G N -0.614 108.321 108.800 0.224 0.000 2.418 103 G HA2 -0.302 3.658 3.960 0.000 0.000 0.217 103 G HA3 -0.302 3.658 3.960 0.000 0.000 0.217 103 G C 1.659 176.813 174.900 0.423 0.000 1.158 103 G CA 0.574 45.933 45.100 0.431 0.000 0.771 103 G HN 0.215 nan 8.290 nan 0.000 0.545 104 Y N 0.963 121.364 120.300 0.168 0.000 2.181 104 Y HA -0.073 4.477 4.550 0.001 0.000 0.288 104 Y C 2.900 178.867 175.900 0.112 0.000 1.146 104 Y CA 1.857 60.075 58.100 0.197 0.000 1.164 104 Y CB -0.091 38.544 38.460 0.293 0.000 0.982 104 Y HN 0.144 nan 8.280 nan 0.000 0.515 105 M N -1.023 118.685 119.600 0.180 0.000 2.132 105 M HA -0.190 4.290 4.480 0.000 0.000 0.263 105 M C 1.316 177.554 176.300 -0.104 0.000 1.065 105 M CA 1.218 56.472 55.300 -0.076 0.000 1.122 105 M CB -0.193 32.151 32.600 -0.426 0.000 1.365 105 M HN 0.218 nan 8.290 nan 0.000 0.411 106 L N -0.470 120.761 121.223 0.013 0.000 2.585 106 L HA 0.146 4.486 4.340 0.000 0.000 0.226 106 L C 0.500 177.600 176.870 0.383 0.000 1.113 106 L CA 0.208 55.076 54.840 0.047 0.000 0.876 106 L CB -1.645 40.299 42.059 -0.190 0.000 1.072 106 L HN 0.232 nan 8.230 nan 0.000 0.468 107 N N 0.683 119.627 118.700 0.405 0.000 2.292 107 N HA -0.116 4.624 4.740 0.000 0.000 0.258 107 N C 1.033 176.644 175.510 0.168 0.000 1.261 107 N CA 1.044 54.300 53.050 0.343 0.000 0.845 107 N CB 0.472 39.070 38.487 0.184 0.000 1.064 107 N HN 0.137 nan 8.380 nan 0.000 0.471 108 S N -0.479 115.293 115.700 0.120 0.000 2.769 108 S HA -0.210 4.260 4.470 0.000 0.000 0.264 108 S C 0.264 174.922 174.600 0.095 0.000 1.288 108 S CA 0.717 58.934 58.200 0.027 0.000 1.378 108 S CB -1.573 61.608 63.200 -0.031 0.000 1.702 108 S HN 0.536 nan 8.310 nan 0.000 0.656 109 L N 1.251 122.603 121.223 0.216 0.000 2.456 109 L HA 0.644 4.984 4.340 0.000 0.000 0.257 109 L C 0.282 177.318 176.870 0.277 0.000 1.162 109 L CA -0.576 54.425 54.840 0.268 0.000 0.808 109 L CB 0.746 42.991 42.059 0.310 0.000 1.136 109 L HN 0.053 nan 8.230 nan 0.000 0.466 110 V N 0.363 120.438 119.914 0.268 0.000 2.623 110 V HA 0.510 4.631 4.120 0.000 0.000 0.304 110 V C -1.203 175.025 176.094 0.223 0.000 1.054 110 V CA -0.465 61.861 62.300 0.042 0.000 0.882 110 V CB 1.628 33.452 31.823 0.001 0.000 1.002 110 V HN 0.904 nan 8.190 nan 0.000 0.424 111 W N 3.944 125.162 121.300 -0.137 0.000 3.066 111 W HA 0.814 5.473 4.660 -0.002 0.000 0.330 111 W C -1.119 175.282 176.519 -0.196 0.000 1.253 111 W CA -0.984 56.296 57.345 -0.108 0.000 1.187 111 W CB 0.912 30.250 29.460 -0.203 0.000 1.434 111 W HN 0.893 nan 8.180 nan 0.000 0.572 112 c N 0.436 119.126 118.600 0.150 0.000 3.307 112 c HA 0.939 5.509 4.570 0.000 0.000 0.333 112 c C 0.515 174.871 174.090 0.443 0.000 1.291 112 c CA -0.236 56.190 56.329 0.161 0.000 1.273 112 c CB 1.262 43.934 42.510 0.270 0.000 1.580 112 c HN 1.480 nan 8.230 nan 0.000 0.481 113 G N 0.780 109.862 108.800 0.469 0.000 2.572 113 G HA2 0.584 4.544 3.960 0.000 0.000 0.261 113 G HA3 0.584 4.544 3.960 0.000 0.000 0.261 113 G C -0.809 174.179 174.900 0.148 0.000 1.197 113 G CA 0.010 45.318 45.100 0.345 0.000 0.870 113 G HN 1.272 nan 8.290 nan 0.000 0.548 114 Q N -0.728 119.084 119.800 0.019 0.000 2.462 114 Q HA 0.441 4.781 4.340 0.000 0.000 0.285 114 Q C 0.328 176.287 176.000 -0.069 0.000 1.035 114 Q CA -1.068 54.724 55.803 -0.018 0.000 0.799 114 Q CB 1.846 30.566 28.738 -0.030 0.000 1.452 114 Q HN 0.417 nan 8.270 nan 0.000 0.404 115 R N 0.332 120.827 120.500 -0.009 0.000 2.073 115 R HA 0.112 4.452 4.340 0.000 0.000 0.229 115 R C 0.598 176.957 176.300 0.098 0.000 1.120 115 R CA 1.252 57.384 56.100 0.053 0.000 0.967 115 R CB -0.133 30.203 30.300 0.060 0.000 0.862 115 R HN 0.676 nan 8.270 nan 0.000 0.436 116 A N 2.058 124.903 122.820 0.042 0.000 2.462 116 A HA 0.018 4.338 4.320 0.000 0.000 0.243 116 A C 0.000 177.609 177.584 0.042 0.000 1.076 116 A CA -0.447 51.629 52.037 0.066 0.000 0.773 116 A CB 0.082 19.098 19.000 0.027 0.000 1.010 116 A HN 0.298 nan 8.150 nan 0.000 0.493 117 N N 2.018 120.827 118.700 0.182 0.000 2.225 117 N HA -0.047 4.693 4.740 0.000 0.000 0.257 117 N C -1.641 173.879 175.510 0.018 0.000 1.252 117 N CA -0.133 53.038 53.050 0.203 0.000 0.833 117 N CB 0.746 39.370 38.487 0.228 0.000 1.068 117 N HN 0.424 nan 8.380 nan 0.000 0.468 118 P HA 0.183 nan 4.420 nan 0.000 0.261 118 P C 0.439 177.643 177.300 -0.160 0.000 1.352 118 P CA 0.293 63.445 63.100 0.086 0.000 0.891 118 P CB 0.256 32.038 31.700 0.138 0.000 1.383 119 G N 0.194 108.619 108.800 -0.626 0.000 2.176 119 G HA2 -0.203 3.757 3.960 0.000 0.000 0.232 119 G HA3 -0.203 3.757 3.960 0.000 0.000 0.232 119 G C -0.217 174.461 174.900 -0.369 0.000 0.986 119 G CA 0.028 44.320 45.100 -1.346 0.000 0.643 119 G HN 0.497 nan 8.290 nan 0.000 0.522 120 F N -0.725 119.130 119.950 -0.158 0.000 2.641 120 F HA 0.748 5.274 4.527 -0.003 0.000 0.308 120 F C -1.118 174.762 175.800 0.134 0.000 1.105 120 F CA -2.350 55.730 58.000 0.132 0.000 0.964 120 F CB 0.960 40.245 39.000 0.476 0.000 1.294 120 F HN -0.048 nan 8.300 nan 0.000 0.442 121 N N 2.315 121.080 118.700 0.109 0.000 2.414 121 N HA 0.182 4.922 4.740 0.000 0.000 0.256 121 N C -0.042 175.461 175.510 -0.013 0.000 1.029 121 N CA 0.019 53.057 53.050 -0.021 0.000 0.948 121 N CB 1.222 39.744 38.487 0.058 0.000 1.102 121 N HN 0.930 nan 8.380 nan 0.000 0.496 122 E N 2.057 122.164 120.200 -0.155 0.000 2.489 122 E HA 0.024 4.374 4.350 0.000 0.000 0.193 122 E C 0.715 177.323 176.600 0.013 0.000 1.057 122 E CA 0.549 56.918 56.400 -0.053 0.000 0.866 122 E CB 0.560 30.178 29.700 -0.137 0.000 0.916 122 E HN 0.605 nan 8.360 nan 0.000 0.500 123 K N -0.267 120.137 120.400 0.006 0.000 2.344 123 K HA 0.225 4.546 4.320 0.000 0.000 0.200 123 K C 0.443 177.064 176.600 0.036 0.000 1.132 123 K CA 0.204 56.502 56.287 0.018 0.000 0.935 123 K CB 1.164 33.665 32.500 0.001 0.000 1.089 123 K HN -0.084 nan 8.250 nan 0.000 0.496 124 V N 1.238 121.179 119.914 0.044 0.000 2.969 124 V HA 0.344 4.464 4.120 0.000 0.000 0.304 124 V C -1.841 174.300 176.094 0.079 0.000 1.192 124 V CA -0.776 61.556 62.300 0.053 0.000 0.962 124 V CB 1.976 33.818 31.823 0.031 0.000 1.045 124 V HN 0.364 nan 8.190 nan 0.000 0.428 125 c N 6.182 124.843 118.600 0.103 0.000 2.634 125 c HA 0.654 5.224 4.570 0.000 0.000 0.313 125 c C -2.636 171.552 174.090 0.164 0.000 1.198 125 c CA -1.172 55.260 56.329 0.172 0.000 1.605 125 c CB 2.251 44.885 42.510 0.207 0.000 2.196 125 c HN 0.768 nan 8.230 nan 0.000 0.486 126 P HA 0.072 nan 4.420 nan 0.000 0.268 126 P C 0.440 177.851 177.300 0.185 0.000 1.204 126 P CA 0.469 63.548 63.100 -0.034 0.000 0.768 126 P CB 0.522 31.934 31.700 -0.479 0.000 0.842 127 D N 2.100 122.560 120.400 0.100 0.000 2.292 127 D HA -0.241 4.399 4.640 0.000 0.000 0.205 127 D C 0.685 177.128 176.300 0.238 0.000 0.994 127 D CA 1.247 55.327 54.000 0.134 0.000 0.897 127 D CB -0.374 40.465 40.800 0.064 0.000 0.907 127 D HN 0.430 nan 8.370 nan 0.000 0.467 128 F N -1.549 118.401 119.950 -0.001 0.000 2.594 128 F HA -0.399 4.128 4.527 0.001 0.000 0.577 128 F C 1.812 177.631 175.800 0.032 0.000 0.509 128 F CA 1.581 59.586 58.000 0.008 0.000 0.935 128 F CB -0.983 38.012 39.000 -0.009 0.000 1.720 128 F HN 0.022 nan 8.300 nan 0.000 0.260 129 K N -0.309 120.198 120.400 0.178 0.000 2.228 129 K HA -0.279 4.041 4.320 0.000 0.000 0.205 129 K C 1.938 178.561 176.600 0.039 0.000 1.045 129 K CA 1.947 58.293 56.287 0.099 0.000 0.931 129 K CB -0.466 32.078 32.500 0.074 0.000 0.727 129 K HN 0.662 nan 8.250 nan 0.000 0.458 130 T N -0.498 114.051 114.554 -0.008 0.000 2.951 130 T HA -0.077 4.273 4.350 0.000 0.000 0.268 130 T C 1.114 175.744 174.700 -0.118 0.000 1.073 130 T CA 0.522 62.577 62.100 -0.074 0.000 1.134 130 T CB -0.211 68.596 68.868 -0.103 0.000 0.884 130 T HN 0.139 nan 8.240 nan 0.000 0.479 131 c N 2.884 121.382 118.600 -0.171 0.000 2.422 131 c HA 0.579 5.149 4.570 0.000 0.000 0.364 131 c C -1.972 172.100 174.090 -0.029 0.000 1.251 131 c CA -1.545 54.689 56.329 -0.157 0.000 2.441 131 c CB 0.949 43.305 42.510 -0.257 0.000 2.393 131 c HN 0.443 nan 8.230 nan 0.000 0.606 132 P HA 0.042 nan 4.420 nan 0.000 0.270 132 P C 0.821 178.159 177.300 0.064 0.000 1.223 132 P CA 0.135 63.249 63.100 0.023 0.000 0.785 132 P CB 0.294 32.007 31.700 0.021 0.000 0.923 133 V N 1.635 121.584 119.914 0.058 0.000 2.252 133 V HA -0.293 3.827 4.120 0.000 0.000 0.249 133 V C 2.371 178.538 176.094 0.122 0.000 1.056 133 V CA 2.572 64.917 62.300 0.075 0.000 1.022 133 V CB -1.143 30.702 31.823 0.037 0.000 0.641 133 V HN 0.702 nan 8.190 nan 0.000 0.445 134 Q N 0.470 120.340 119.800 0.116 0.000 2.297 134 Q HA -0.141 4.199 4.340 0.000 0.000 0.208 134 Q C 1.947 178.057 176.000 0.183 0.000 0.981 134 Q CA 2.410 58.304 55.803 0.151 0.000 0.876 134 Q CB -0.722 28.087 28.738 0.118 0.000 0.921 134 Q HN 0.682 nan 8.270 nan 0.000 0.446 135 A N 1.663 124.591 122.820 0.179 0.000 1.887 135 A HA -0.021 4.299 4.320 0.000 0.000 0.212 135 A C 2.285 180.073 177.584 0.340 0.000 1.198 135 A CA 0.864 53.041 52.037 0.232 0.000 0.628 135 A CB -0.492 18.607 19.000 0.164 0.000 0.847 135 A HN 0.336 nan 8.150 nan 0.000 0.449 136 R N 0.340 121.039 120.500 0.331 0.000 2.127 136 R HA -0.148 4.193 4.340 0.000 0.000 0.238 136 R C 0.804 177.337 176.300 0.389 0.000 1.134 136 R CA 1.893 58.255 56.100 0.437 0.000 0.975 136 R CB -0.162 30.324 30.300 0.310 0.000 0.865 136 R HN 0.631 nan 8.270 nan 0.000 0.447 137 E N -0.444 119.959 120.200 0.337 0.000 2.501 137 E HA 0.013 4.363 4.350 0.000 0.000 0.201 137 E C 1.203 177.981 176.600 0.296 0.000 1.016 137 E CA -0.098 56.548 56.400 0.411 0.000 0.920 137 E CB 0.693 30.553 29.700 0.267 0.000 1.023 137 E HN 0.203 nan 8.360 nan 0.000 0.474 138 S N 0.463 116.342 115.700 0.299 0.000 2.359 138 S HA -0.195 4.276 4.470 0.000 0.000 0.224 138 S C 1.616 176.384 174.600 0.281 0.000 1.035 138 S CA 1.215 59.599 58.200 0.307 0.000 1.018 138 S CB -0.082 63.384 63.200 0.443 0.000 0.876 138 S HN 0.419 nan 8.310 nan 0.000 0.448 139 F N 0.051 120.046 119.950 0.074 0.000 2.094 139 F HA 0.159 4.687 4.527 0.002 0.000 0.291 139 F C 1.666 177.270 175.800 -0.327 0.000 1.109 139 F CA 1.254 59.077 58.000 -0.296 0.000 1.221 139 F CB -0.589 38.046 39.000 -0.607 0.000 1.014 139 F HN 0.271 nan 8.300 nan 0.000 0.473 140 W N 0.377 121.678 121.300 0.001 0.000 2.678 140 W HA 0.136 4.795 4.660 -0.002 0.000 0.256 140 W C 2.475 178.756 176.519 -0.396 0.000 1.280 140 W CA 0.883 58.030 57.345 -0.329 0.000 1.345 140 W CB -0.854 28.237 29.460 -0.615 0.000 1.118 140 W HN 0.154 nan 8.180 nan 0.000 0.629 141 G N 0.124 108.872 108.800 -0.086 0.000 2.394 141 G HA2 -0.258 3.703 3.960 0.000 0.000 0.214 141 G HA3 -0.258 3.703 3.960 0.000 0.000 0.214 141 G C 1.395 175.855 174.900 -0.734 0.000 1.176 141 G CA 1.101 45.734 45.100 -0.778 0.000 0.786 141 G HN 0.101 nan 8.290 nan 0.000 0.533 142 M N 1.724 120.984 119.600 -0.567 0.000 2.159 142 M HA 0.178 4.658 4.480 0.000 0.000 0.263 142 M C 2.624 178.285 176.300 -1.064 0.000 1.063 142 M CA 1.528 56.459 55.300 -0.614 0.000 1.110 142 M CB -0.463 31.913 32.600 -0.373 0.000 1.374 142 M HN 0.227 nan 8.290 nan 0.000 0.411 143 A N -1.171 120.786 122.820 -1.439 0.000 1.883 143 A HA -0.177 4.143 4.320 0.000 0.000 0.217 143 A C 2.302 179.669 177.584 -0.360 0.000 1.186 143 A CA 2.400 53.725 52.037 -1.186 0.000 0.624 143 A CB -1.228 17.338 19.000 -0.722 0.000 0.822 143 A HN 0.576 nan 8.150 nan 0.000 0.444 144 S N -0.193 115.411 115.700 -0.159 0.000 2.383 144 S HA -0.090 4.380 4.470 0.000 0.000 0.227 144 S C 2.322 177.068 174.600 0.242 0.000 1.026 144 S CA 1.300 59.602 58.200 0.171 0.000 0.981 144 S CB -0.267 63.105 63.200 0.286 0.000 0.818 144 S HN 0.646 nan 8.310 nan 0.000 0.472 145 S N 1.110 116.862 115.700 0.088 0.000 2.356 145 S HA -0.103 4.367 4.470 0.000 0.000 0.223 145 S C 2.161 176.834 174.600 0.122 0.000 1.032 145 S CA 1.359 59.632 58.200 0.120 0.000 1.005 145 S CB -0.495 62.737 63.200 0.054 0.000 0.867 145 S HN 0.549 nan 8.310 nan 0.000 0.449 146 S N -0.128 115.582 115.700 0.017 0.000 2.383 146 S HA -0.109 4.361 4.470 0.000 0.000 0.227 146 S C 1.736 176.454 174.600 0.197 0.000 1.026 146 S CA 0.959 59.203 58.200 0.073 0.000 0.981 146 S CB -0.463 62.724 63.200 -0.021 0.000 0.818 146 S HN 0.600 nan 8.310 nan 0.000 0.472 147 Y N 2.152 122.484 120.300 0.053 0.000 2.133 147 Y HA 0.051 4.602 4.550 0.002 0.000 0.287 147 Y C 2.430 178.431 175.900 0.169 0.000 1.134 147 Y CA 1.271 59.418 58.100 0.079 0.000 1.133 147 Y CB -1.085 37.402 38.460 0.045 0.000 0.987 147 Y HN 0.279 nan 8.280 nan 0.000 0.502 148 A N -0.461 122.574 122.820 0.358 0.000 1.917 148 A HA -0.333 3.987 4.320 0.000 0.000 0.219 148 A C 2.070 179.745 177.584 0.151 0.000 1.182 148 A CA 2.259 54.486 52.037 0.318 0.000 0.633 148 A CB -1.413 17.762 19.000 0.292 0.000 0.819 148 A HN 0.762 nan 8.150 nan 0.000 0.448 149 H N -0.451 118.665 119.070 0.077 0.000 2.457 149 H HA 0.071 4.627 4.556 0.000 0.000 0.294 149 H C 1.817 177.158 175.328 0.022 0.000 1.064 149 H CA 1.627 57.704 56.048 0.049 0.000 1.330 149 H CB -0.013 29.778 29.762 0.050 0.000 1.395 149 H HN 0.382 nan 8.280 nan 0.000 0.541 150 S N -0.177 115.506 115.700 -0.030 0.000 2.558 150 S HA 0.326 4.797 4.470 0.000 0.000 0.217 150 S C 0.742 175.259 174.600 -0.138 0.000 0.975 150 S CA 0.191 58.337 58.200 -0.090 0.000 0.912 150 S CB -0.029 63.162 63.200 -0.014 0.000 0.776 150 S HN 0.608 nan 8.310 nan 0.000 0.526 151 A N 1.906 124.633 122.820 -0.156 0.000 2.462 151 A HA 0.414 4.734 4.320 0.000 0.000 0.243 151 A C 0.202 177.713 177.584 -0.121 0.000 1.076 151 A CA 0.034 51.975 52.037 -0.160 0.000 0.773 151 A CB 0.320 19.252 19.000 -0.113 0.000 1.010 151 A HN 0.403 nan 8.150 nan 0.000 0.493 152 E N 0.527 120.665 120.200 -0.104 0.000 2.317 152 E HA 0.543 4.893 4.350 0.000 0.000 0.270 152 E C 0.550 177.107 176.600 -0.072 0.000 0.885 152 E CA -0.284 56.067 56.400 -0.083 0.000 0.760 152 E CB 1.899 31.560 29.700 -0.064 0.000 1.227 152 E HN 1.412 nan 8.360 nan 0.000 0.434 153 G N 2.298 111.057 108.800 -0.068 0.000 2.574 153 G HA2 -0.325 3.635 3.960 0.000 0.000 0.286 153 G HA3 -0.325 3.635 3.960 0.000 0.000 0.286 153 G C -0.423 174.434 174.900 -0.072 0.000 1.212 153 G CA -0.065 45.003 45.100 -0.054 0.000 0.979 153 G HN 0.602 nan 8.290 nan 0.000 0.557 154 E N 0.431 120.610 120.200 -0.034 0.000 2.289 154 E HA 0.436 4.787 4.350 0.000 0.000 0.278 154 E C 0.491 177.092 176.600 0.001 0.000 1.032 154 E CA 0.007 56.393 56.400 -0.023 0.000 0.854 154 E CB 1.731 31.442 29.700 0.018 0.000 1.046 154 E HN 0.987 nan 8.360 nan 0.000 0.409 155 V N 0.366 120.275 119.914 -0.009 0.000 2.667 155 V HA 0.619 4.739 4.120 0.000 0.000 0.308 155 V C -0.134 176.007 176.094 0.078 0.000 1.048 155 V CA -0.612 61.728 62.300 0.067 0.000 0.928 155 V CB 1.991 33.891 31.823 0.129 0.000 1.004 155 V HN 0.520 nan 8.190 nan 0.000 0.444 156 T N 3.968 118.572 114.554 0.084 0.000 2.885 156 T HA 0.618 4.969 4.350 0.000 0.000 0.285 156 T C -1.578 173.181 174.700 0.098 0.000 1.019 156 T CA -0.104 61.989 62.100 -0.011 0.000 1.010 156 T CB 1.320 70.031 68.868 -0.262 0.000 1.022 156 T HN 0.873 nan 8.240 nan 0.000 0.466 157 Y N 3.011 123.227 120.300 -0.141 0.000 2.331 157 Y HA 0.571 5.121 4.550 -0.000 0.000 0.326 157 Y C -0.986 174.824 175.900 -0.151 0.000 1.020 157 Y CA -1.616 56.365 58.100 -0.198 0.000 1.136 157 Y CB 1.244 39.438 38.460 -0.443 0.000 1.157 157 Y HN 0.623 nan 8.280 nan 0.000 0.444 158 M N 8.282 127.746 119.600 -0.226 0.000 2.209 158 M HA 0.675 5.155 4.480 0.000 0.000 0.355 158 M C -1.283 174.764 176.300 -0.422 0.000 1.171 158 M CA -0.720 54.409 55.300 -0.284 0.000 1.069 158 M CB 0.553 33.080 32.600 -0.121 0.000 1.622 158 M HN 0.571 nan 8.290 nan 0.000 0.459 159 V N 1.042 120.720 119.914 -0.393 0.000 3.102 159 V HA 0.609 4.729 4.120 0.000 0.000 0.312 159 V C -1.087 174.924 176.094 -0.139 0.000 1.135 159 V CA -1.009 61.102 62.300 -0.316 0.000 1.022 159 V CB 1.954 33.538 31.823 -0.399 0.000 1.056 159 V HN 0.757 nan 8.190 nan 0.000 0.436 160 D N 1.515 121.886 120.400 -0.048 0.000 2.313 160 D HA 0.489 5.129 4.640 0.000 0.000 0.239 160 D C 0.857 177.170 176.300 0.022 0.000 1.142 160 D CA 0.513 54.513 54.000 -0.001 0.000 0.847 160 D CB 1.506 42.332 40.800 0.044 0.000 1.082 160 D HN 0.976 nan 8.370 nan 0.000 0.480 161 G N 1.970 110.794 108.800 0.040 0.000 3.284 161 G HA2 0.031 3.991 3.960 0.000 0.000 0.236 161 G HA3 0.031 3.991 3.960 0.000 0.000 0.236 161 G C 0.627 175.641 174.900 0.189 0.000 1.158 161 G CA -0.283 44.894 45.100 0.128 0.000 0.774 161 G HN 0.391 nan 8.290 nan 0.000 0.545 162 S N 0.106 115.877 115.700 0.119 0.000 2.749 162 S HA 0.182 4.652 4.470 0.000 0.000 0.246 162 S C 0.066 174.695 174.600 0.048 0.000 1.023 162 S CA -0.579 57.667 58.200 0.078 0.000 1.012 162 S CB 0.297 63.538 63.200 0.069 0.000 0.942 162 S HN 0.279 nan 8.310 nan 0.000 0.531 163 N N 3.291 122.022 118.700 0.052 0.000 2.485 163 N HA 0.283 5.023 4.740 0.000 0.000 0.243 163 N C -2.121 173.411 175.510 0.037 0.000 0.987 163 N CA -1.942 51.134 53.050 0.044 0.000 0.940 163 N CB 1.598 40.115 38.487 0.051 0.000 1.122 163 N HN 0.005 nan 8.380 nan 0.000 0.509 164 P HA 0.029 nan 4.420 nan 0.000 0.241 164 P C 0.371 177.686 177.300 0.024 0.000 1.191 164 P CA 0.744 63.858 63.100 0.024 0.000 0.771 164 P CB 0.632 32.342 31.700 0.016 0.000 0.929 165 K N -0.582 119.835 120.400 0.027 0.000 2.354 165 K HA 0.206 4.526 4.320 0.000 0.000 0.194 165 K C 0.121 176.738 176.600 0.028 0.000 1.045 165 K CA 0.389 56.692 56.287 0.026 0.000 1.026 165 K CB 1.012 33.528 32.500 0.026 0.000 0.866 165 K HN 0.003 nan 8.250 nan 0.000 0.530 166 V N 3.258 123.193 119.914 0.036 0.000 2.488 166 V HA 0.224 4.344 4.120 0.000 0.000 0.293 166 V C -2.614 173.507 176.094 0.045 0.000 1.027 166 V CA -2.058 60.265 62.300 0.039 0.000 0.862 166 V CB 1.664 33.518 31.823 0.051 0.000 1.008 166 V HN -0.025 nan 8.190 nan 0.000 0.428 167 P HA 0.180 nan 4.420 nan 0.000 0.269 167 P C 0.836 178.182 177.300 0.077 0.000 1.217 167 P CA 0.147 63.282 63.100 0.058 0.000 0.783 167 P CB 0.911 32.640 31.700 0.048 0.000 0.898 168 A N 2.010 124.892 122.820 0.103 0.000 1.883 168 A HA -0.158 4.163 4.320 0.000 0.000 0.217 168 A C 0.662 178.356 177.584 0.184 0.000 1.186 168 A CA 1.602 53.702 52.037 0.104 0.000 0.624 168 A CB -1.135 17.921 19.000 0.093 0.000 0.822 168 A HN 0.635 nan 8.150 nan 0.000 0.444 169 Y N 1.117 121.496 120.300 0.132 0.000 2.341 169 Y HA 0.577 5.127 4.550 0.000 0.000 0.338 169 Y C -0.146 175.851 175.900 0.163 0.000 0.965 169 Y CA -1.458 56.777 58.100 0.225 0.000 1.108 169 Y CB 0.967 39.587 38.460 0.268 0.000 1.180 169 Y HN 0.401 nan 8.280 nan 0.000 0.458 170 R N 5.238 125.288 120.500 -0.750 0.000 2.686 170 R HA 0.488 4.828 4.340 0.000 0.000 0.283 170 R C -2.842 172.917 176.300 -0.901 0.000 0.978 170 R CA -2.180 53.475 56.100 -0.742 0.000 0.897 170 R CB 1.743 31.879 30.300 -0.273 0.000 1.192 170 R HN 0.324 nan 8.270 nan 0.000 0.457 171 P HA -0.176 nan 4.420 nan 0.000 0.219 171 P C 0.187 177.342 177.300 -0.241 0.000 1.146 171 P CA 1.357 64.278 63.100 -0.298 0.000 0.808 171 P CB 0.081 31.710 31.700 -0.119 0.000 0.779 172 D N -1.727 118.538 120.400 -0.225 0.000 2.368 172 D HA 0.017 4.657 4.640 0.000 0.000 0.218 172 D C 0.246 176.434 176.300 -0.188 0.000 1.112 172 D CA -0.119 53.763 54.000 -0.196 0.000 0.834 172 D CB -0.585 40.124 40.800 -0.151 0.000 0.953 172 D HN 0.107 nan 8.370 nan 0.000 0.505 173 S N -0.859 114.753 115.700 -0.147 0.000 2.634 173 S HA 0.242 4.712 4.470 0.000 0.000 0.261 173 S C 1.030 175.620 174.600 -0.016 0.000 1.271 173 S CA -0.676 57.500 58.200 -0.039 0.000 0.985 173 S CB 0.219 63.477 63.200 0.097 0.000 0.968 173 S HN -0.006 nan 8.310 nan 0.000 0.568 174 F N -0.309 119.721 119.950 0.134 0.000 2.171 174 F HA 0.013 4.541 4.527 0.002 0.000 0.300 174 F C 1.967 177.882 175.800 0.190 0.000 1.090 174 F CA 1.393 59.537 58.000 0.240 0.000 1.293 174 F CB -0.518 38.593 39.000 0.185 0.000 1.013 174 F HN 0.670 nan 8.300 nan 0.000 0.486 175 F N 0.855 120.907 119.950 0.170 0.000 2.113 175 F HA -0.003 4.524 4.527 0.000 0.000 0.297 175 F C 2.385 178.134 175.800 -0.085 0.000 1.103 175 F CA 1.540 59.515 58.000 -0.042 0.000 1.248 175 F CB -1.079 37.795 39.000 -0.211 0.000 0.999 175 F HN -0.076 nan 8.300 nan 0.000 0.475 176 G N -0.146 108.616 108.800 -0.063 0.000 2.440 176 G HA2 -0.339 3.621 3.960 0.000 0.000 0.218 176 G HA3 -0.339 3.621 3.960 0.000 0.000 0.218 176 G C 1.746 176.497 174.900 -0.248 0.000 1.154 176 G CA 1.104 46.135 45.100 -0.114 0.000 0.767 176 G HN 0.416 nan 8.290 nan 0.000 0.552 177 K N -1.481 118.745 120.400 -0.290 0.000 2.242 177 K HA 0.150 4.470 4.320 0.000 0.000 0.200 177 K C 1.539 177.772 176.600 -0.612 0.000 1.050 177 K CA 0.414 56.402 56.287 -0.498 0.000 0.981 177 K CB 0.112 32.209 32.500 -0.672 0.000 0.795 177 K HN 0.411 nan 8.250 nan 0.000 0.477 178 Y N -1.620 118.619 120.300 -0.101 0.000 2.423 178 Y HA 0.318 4.869 4.550 0.001 0.000 0.257 178 Y C 1.685 177.526 175.900 -0.099 0.000 1.087 178 Y CA -0.021 58.053 58.100 -0.044 0.000 1.258 178 Y CB 0.660 39.172 38.460 0.087 0.000 1.237 178 Y HN 0.088 nan 8.280 nan 0.000 0.517 179 G N 0.187 108.875 108.800 -0.187 0.000 2.655 179 G HA2 -0.109 3.851 3.960 0.000 0.000 0.217 179 G HA3 -0.109 3.851 3.960 0.000 0.000 0.217 179 G C 1.425 175.904 174.900 -0.702 0.000 1.279 179 G CA 0.602 45.399 45.100 -0.506 0.000 0.870 179 G HN 0.171 nan 8.290 nan 0.000 0.560 180 L N 2.171 122.647 121.223 -1.245 0.000 2.013 180 L HA -0.001 4.339 4.340 0.000 0.000 0.212 180 L C -0.205 176.482 176.870 -0.304 0.000 1.073 180 L CA 2.093 56.477 54.840 -0.760 0.000 0.753 180 L CB -1.127 40.465 42.059 -0.778 0.000 0.890 180 L HN 0.148 nan 8.230 nan 0.000 0.432 181 P HA -0.056 nan 4.420 nan 0.000 0.225 181 P C 0.579 177.849 177.300 -0.049 0.000 1.148 181 P CA 1.164 64.186 63.100 -0.130 0.000 0.779 181 P CB -0.067 31.550 31.700 -0.139 0.000 0.780 182 N N -1.310 117.365 118.700 -0.041 0.000 2.205 182 N HA 0.114 4.854 4.740 0.000 0.000 0.201 182 N C 0.296 175.867 175.510 0.102 0.000 1.128 182 N CA -0.001 53.084 53.050 0.058 0.000 0.867 182 N CB 0.188 38.730 38.487 0.093 0.000 0.996 182 N HN 0.209 nan 8.380 nan 0.000 0.503 183 L N 1.692 122.957 121.223 0.070 0.000 2.499 183 L HA 0.063 4.403 4.340 0.000 0.000 0.273 183 L C 1.307 178.325 176.870 0.247 0.000 1.195 183 L CA 0.183 55.099 54.840 0.128 0.000 0.882 183 L CB 0.288 42.421 42.059 0.124 0.000 1.133 183 L HN 0.104 nan 8.230 nan 0.000 0.483 184 T N -1.638 113.014 114.554 0.164 0.000 2.889 184 T HA 0.157 4.507 4.350 0.000 0.000 0.278 184 T C 1.073 175.916 174.700 0.238 0.000 0.995 184 T CA -0.631 61.562 62.100 0.155 0.000 0.966 184 T CB 0.920 69.786 68.868 -0.002 0.000 1.237 184 T HN 0.664 nan 8.240 nan 0.000 0.591 185 N N 0.167 118.971 118.700 0.173 0.000 2.573 185 N HA -0.106 4.634 4.740 0.000 0.000 0.187 185 N C 1.061 176.653 175.510 0.136 0.000 1.107 185 N CA 0.525 53.694 53.050 0.199 0.000 0.918 185 N CB -0.366 38.185 38.487 0.107 0.000 0.966 185 N HN 0.649 nan 8.380 nan 0.000 0.448 186 K N 0.041 120.475 120.400 0.058 0.000 2.365 186 K HA 0.104 4.424 4.320 0.000 0.000 0.199 186 K C 0.197 176.775 176.600 -0.036 0.000 1.045 186 K CA 0.210 56.496 56.287 -0.000 0.000 0.962 186 K CB 0.349 32.822 32.500 -0.046 0.000 0.759 186 K HN 0.004 nan 8.250 nan 0.000 0.469 187 V N 1.751 121.615 119.914 -0.082 0.000 2.546 187 V HA -0.005 4.116 4.120 0.000 0.000 0.284 187 V C 1.272 177.214 176.094 -0.252 0.000 1.050 187 V CA 0.128 62.242 62.300 -0.311 0.000 0.981 187 V CB 1.437 32.837 31.823 -0.704 0.000 0.990 187 V HN 0.377 nan 8.190 nan 0.000 0.474 188 T N 1.971 116.420 114.554 -0.175 0.000 3.000 188 T HA 0.272 4.622 4.350 0.000 0.000 0.248 188 T C 0.619 175.333 174.700 0.023 0.000 1.034 188 T CA -0.086 62.011 62.100 -0.004 0.000 1.060 188 T CB 0.328 69.206 68.868 0.017 0.000 0.983 188 T HN 0.523 nan 8.240 nan 0.000 0.482 189 R N 0.134 120.574 120.500 -0.100 0.000 2.604 189 R HA 0.546 4.887 4.340 0.000 0.000 0.261 189 R C -2.497 173.761 176.300 -0.070 0.000 1.080 189 R CA -0.543 55.554 56.100 -0.006 0.000 0.917 189 R CB 2.109 32.417 30.300 0.012 0.000 1.252 189 R HN 0.079 nan 8.270 nan 0.000 0.456 190 V N 4.403 124.330 119.914 0.021 0.000 2.357 190 V HA 0.395 4.516 4.120 0.000 0.000 0.284 190 V C -0.479 175.558 176.094 -0.095 0.000 1.018 190 V CA -0.670 61.643 62.300 0.022 0.000 0.841 190 V CB 1.580 33.502 31.823 0.165 0.000 0.991 190 V HN 0.627 nan 8.190 nan 0.000 0.437 191 K N 4.384 124.726 120.400 -0.096 0.000 2.316 191 K HA 0.609 4.930 4.320 0.000 0.000 0.267 191 K C -0.909 175.596 176.600 -0.159 0.000 1.025 191 K CA -0.499 55.688 56.287 -0.168 0.000 0.896 191 K CB 2.005 34.463 32.500 -0.070 0.000 1.124 191 K HN 0.420 nan 8.250 nan 0.000 0.451 192 V N 4.978 124.729 119.914 -0.273 0.000 2.539 192 V HA 0.403 4.524 4.120 0.000 0.000 0.292 192 V C 0.011 175.995 176.094 -0.183 0.000 1.045 192 V CA -0.701 61.494 62.300 -0.175 0.000 0.945 192 V CB 1.341 33.085 31.823 -0.131 0.000 0.993 192 V HN 0.644 nan 8.190 nan 0.000 0.464 193 I N 4.557 125.014 120.570 -0.189 0.000 2.410 193 I HA 0.369 4.539 4.170 0.000 0.000 0.286 193 I C -0.667 175.310 176.117 -0.234 0.000 1.009 193 I CA -0.654 60.527 61.300 -0.198 0.000 1.111 193 I CB 2.006 39.891 38.000 -0.190 0.000 1.262 193 I HN 0.259 nan 8.210 nan 0.000 0.443 194 V N 6.977 126.743 119.914 -0.247 0.000 2.364 194 V HA 0.254 4.374 4.120 0.000 0.000 0.272 194 V C 0.200 176.074 176.094 -0.368 0.000 1.036 194 V CA -0.538 61.589 62.300 -0.288 0.000 0.880 194 V CB 1.729 33.373 31.823 -0.298 0.000 0.991 194 V HN 0.508 nan 8.190 nan 0.000 0.460 195 L N 6.249 127.314 121.223 -0.264 0.000 2.319 195 L HA 0.437 4.777 4.340 0.000 0.000 0.280 195 L C -0.298 176.493 176.870 -0.132 0.000 1.099 195 L CA -0.137 54.582 54.840 -0.202 0.000 0.828 195 L CB 0.518 42.506 42.059 -0.118 0.000 1.150 195 L HN 0.708 nan 8.230 nan 0.000 0.442 196 H N 5.465 124.495 119.070 -0.068 0.000 2.690 196 H HA 0.285 4.841 4.556 0.000 0.000 0.280 196 H C -0.297 175.003 175.328 -0.047 0.000 1.138 196 H CA -0.875 55.143 56.048 -0.049 0.000 1.241 196 H CB 0.613 30.346 29.762 -0.049 0.000 1.394 196 H HN 0.530 nan 8.280 nan 0.000 0.489 197 R N 2.730 123.283 120.500 0.089 0.000 2.523 197 R HA -0.023 4.318 4.340 0.000 0.000 0.281 197 R C -0.071 176.242 176.300 0.022 0.000 0.969 197 R CA -0.038 56.084 56.100 0.035 0.000 1.093 197 R CB 0.488 30.804 30.300 0.027 0.000 0.917 197 R HN 0.465 nan 8.270 nan 0.000 0.408 198 L N 2.521 123.750 121.223 0.009 0.000 2.499 198 L HA -0.016 4.324 4.340 0.000 0.000 0.273 198 L C 1.591 178.461 176.870 -0.000 0.000 1.195 198 L CA 0.903 55.743 54.840 0.001 0.000 0.882 198 L CB 0.339 42.397 42.059 -0.002 0.000 1.133 198 L HN 1.070 nan 8.230 nan 0.000 0.483 199 G N 2.071 110.868 108.800 -0.006 0.000 2.179 199 G HA2 -0.236 3.724 3.960 0.000 0.000 0.260 199 G HA3 -0.236 3.724 3.960 0.000 0.000 0.260 199 G C 0.164 175.058 174.900 -0.010 0.000 0.977 199 G CA -0.031 45.064 45.100 -0.008 0.000 0.641 199 G HN 0.658 nan 8.290 nan 0.000 0.533 200 E N 0.217 120.410 120.200 -0.011 0.000 2.202 200 E HA 0.443 4.793 4.350 0.000 0.000 0.272 200 E C 0.165 176.743 176.600 -0.036 0.000 0.951 200 E CA -0.920 55.471 56.400 -0.014 0.000 0.813 200 E CB 1.459 31.159 29.700 -0.000 0.000 1.151 200 E HN 0.209 nan 8.360 nan 0.000 0.398 201 K N 2.537 122.916 120.400 -0.036 0.000 2.484 201 K HA 0.022 4.342 4.320 0.000 0.000 0.280 201 K C -0.235 176.315 176.600 -0.084 0.000 1.013 201 K CA 0.007 56.261 56.287 -0.055 0.000 1.029 201 K CB 0.295 32.774 32.500 -0.035 0.000 0.902 201 K HN 0.447 nan 8.250 nan 0.000 0.481 202 I N 6.213 126.686 120.570 -0.162 0.000 2.533 202 I HA -0.121 4.049 4.170 0.000 0.000 0.284 202 I C 1.144 177.193 176.117 -0.113 0.000 1.109 202 I CA -0.189 60.950 61.300 -0.268 0.000 1.412 202 I CB 0.572 38.301 38.000 -0.453 0.000 1.396 202 I HN 0.659 nan 8.210 nan 0.000 0.543 203 I N 4.028 124.578 120.570 -0.034 0.000 3.718 203 I HA 0.193 4.363 4.170 0.000 0.000 0.297 203 I C 0.780 176.926 176.117 0.047 0.000 1.220 203 I CA 0.910 62.218 61.300 0.012 0.000 1.381 203 I CB -0.211 37.809 38.000 0.033 0.000 1.238 203 I HN 0.505 nan 8.210 nan 0.000 0.448 204 E N 1.736 121.999 120.200 0.104 0.000 2.266 204 E HA 0.473 4.823 4.350 0.000 0.000 0.268 204 E C -0.668 176.057 176.600 0.207 0.000 0.879 204 E CA -0.421 56.056 56.400 0.129 0.000 0.762 204 E CB 3.141 32.912 29.700 0.117 0.000 1.199 204 E HN 0.044 nan 8.360 nan 0.000 0.422 205 K N 0.961 121.449 120.400 0.146 0.000 2.375 205 K HA 0.394 4.714 4.320 0.000 0.000 0.249 205 K C -0.656 176.010 176.600 0.109 0.000 0.942 205 K CA -0.737 55.639 56.287 0.148 0.000 0.806 205 K CB 1.989 34.554 32.500 0.107 0.000 1.227 205 K HN 0.532 nan 8.250 nan 0.000 0.430 206 c N 1.124 119.781 118.600 0.096 0.000 2.563 206 c HA 0.158 4.728 4.570 0.000 0.000 0.411 206 c C 1.598 175.751 174.090 0.104 0.000 1.386 206 c CA 1.564 57.959 56.329 0.109 0.000 1.703 206 c CB -1.104 41.458 42.510 0.086 0.000 2.596 206 c HN 1.125 nan 8.230 nan 0.000 0.605 207 G N 1.641 110.509 108.800 0.113 0.000 2.141 207 G HA2 0.212 4.173 3.960 0.000 0.000 0.242 207 G HA3 0.212 4.173 3.960 0.000 0.000 0.242 207 G C -0.150 174.777 174.900 0.045 0.000 0.982 207 G CA 0.175 45.318 45.100 0.071 0.000 0.662 207 G HN 1.714 nan 8.290 nan 0.000 0.527 208 A N -1.563 121.289 122.820 0.054 0.000 2.609 208 A HA 1.070 5.390 4.320 0.000 0.000 0.291 208 A C 1.369 178.986 177.584 0.054 0.000 1.096 208 A CA 1.188 53.251 52.037 0.044 0.000 0.684 208 A CB 0.728 19.756 19.000 0.046 0.000 1.282 208 A HN 2.217 nan 8.150 nan 0.000 0.412 209 G N 0.523 109.351 108.800 0.048 0.000 2.582 209 G HA2 -0.136 3.825 3.960 0.000 0.000 0.288 209 G HA3 -0.136 3.825 3.960 0.000 0.000 0.288 209 G C 1.478 176.429 174.900 0.084 0.000 1.247 209 G CA 1.605 46.742 45.100 0.061 0.000 0.972 209 G HN 2.394 nan 8.290 nan 0.000 0.557 210 S N -0.261 115.512 115.700 0.122 0.000 2.419 210 S HA 0.012 4.482 4.470 0.000 0.000 0.235 210 S C 2.514 177.244 174.600 0.217 0.000 1.019 210 S CA 2.030 60.353 58.200 0.205 0.000 0.982 210 S CB -0.264 63.079 63.200 0.238 0.000 0.789 210 S HN 0.790 nan 8.310 nan 0.000 0.490 211 L N -0.103 121.215 121.223 0.158 0.000 2.201 211 L HA 0.059 4.399 4.340 0.000 0.000 0.212 211 L C 2.507 179.398 176.870 0.035 0.000 1.105 211 L CA 0.535 55.459 54.840 0.139 0.000 0.775 211 L CB -0.475 41.678 42.059 0.157 0.000 0.913 211 L HN 0.323 nan 8.230 nan 0.000 0.440 212 L N -0.269 120.959 121.223 0.007 0.000 2.156 212 L HA -0.124 4.216 4.340 0.000 0.000 0.208 212 L C 1.954 178.755 176.870 -0.114 0.000 1.095 212 L CA 1.682 56.478 54.840 -0.073 0.000 0.770 212 L CB -0.568 41.473 42.059 -0.030 0.000 0.914 212 L HN 0.166 nan 8.230 nan 0.000 0.439 213 D N -0.804 119.570 120.400 -0.042 0.000 2.144 213 D HA -0.165 4.475 4.640 0.000 0.000 0.200 213 D C 2.123 178.311 176.300 -0.187 0.000 0.978 213 D CA 1.102 55.076 54.000 -0.044 0.000 0.833 213 D CB -0.055 40.806 40.800 0.101 0.000 0.961 213 D HN 0.267 nan 8.370 nan 0.000 0.470 214 L N 1.307 122.356 121.223 -0.290 0.000 2.056 214 L HA -0.092 4.248 4.340 0.000 0.000 0.207 214 L C 2.118 178.750 176.870 -0.396 0.000 1.078 214 L CA 1.712 56.240 54.840 -0.519 0.000 0.749 214 L CB -0.573 41.240 42.059 -0.410 0.000 0.901 214 L HN -0.040 nan 8.230 nan 0.000 0.433 215 E N -0.320 119.540 120.200 -0.566 0.000 2.058 215 E HA -0.322 4.028 4.350 0.000 0.000 0.194 215 E C 2.282 178.532 176.600 -0.583 0.000 0.997 215 E CA 1.669 57.397 56.400 -1.120 0.000 0.801 215 E CB -0.205 28.764 29.700 -1.218 0.000 0.746 215 E HN 0.527 nan 8.360 nan 0.000 0.450 216 K N 0.321 120.501 120.400 -0.367 0.000 2.057 216 K HA -0.164 4.157 4.320 0.000 0.000 0.207 216 K C 2.298 178.766 176.600 -0.220 0.000 1.049 216 K CA 1.388 57.529 56.287 -0.243 0.000 0.931 216 K CB -0.131 32.266 32.500 -0.170 0.000 0.714 216 K HN 0.196 nan 8.250 nan 0.000 0.440 217 L N 0.518 121.610 121.223 -0.218 0.000 2.017 217 L HA -0.196 4.144 4.340 0.000 0.000 0.208 217 L C 2.446 179.212 176.870 -0.174 0.000 1.073 217 L CA 0.945 55.673 54.840 -0.186 0.000 0.745 217 L CB -0.498 41.449 42.059 -0.187 0.000 0.894 217 L HN 0.030 nan 8.230 nan 0.000 0.432 218 V N 0.109 119.949 119.914 -0.123 0.000 2.287 218 V HA -0.323 3.797 4.120 0.000 0.000 0.248 218 V C 2.498 178.556 176.094 -0.060 0.000 1.053 218 V CA 1.930 64.250 62.300 0.035 0.000 1.027 218 V CB -0.567 31.403 31.823 0.244 0.000 0.646 218 V HN 0.439 nan 8.190 nan 0.000 0.447 219 K N 0.259 120.583 120.400 -0.127 0.000 2.097 219 K HA -0.094 4.227 4.320 0.000 0.000 0.206 219 K C 2.236 178.647 176.600 -0.315 0.000 1.049 219 K CA 1.358 57.550 56.287 -0.158 0.000 0.933 219 K CB -0.422 31.998 32.500 -0.133 0.000 0.717 219 K HN 0.478 nan 8.250 nan 0.000 0.442 220 A N 1.716 124.339 122.820 -0.328 0.000 2.070 220 A HA -0.166 4.155 4.320 0.000 0.000 0.220 220 A C 1.653 178.861 177.584 -0.626 0.000 1.159 220 A CA 1.384 53.171 52.037 -0.418 0.000 0.656 220 A CB -0.192 18.647 19.000 -0.268 0.000 0.800 220 A HN 0.194 nan 8.150 nan 0.000 0.453 221 K N -1.426 118.610 120.400 -0.607 0.000 2.444 221 K HA 0.056 4.376 4.320 0.000 0.000 0.193 221 K C -0.311 175.816 176.600 -0.788 0.000 1.024 221 K CA 0.271 56.104 56.287 -0.757 0.000 1.077 221 K CB 0.053 31.958 32.500 -0.992 0.000 0.833 221 K HN 0.612 nan 8.250 nan 0.000 0.517 222 H N -1.370 117.471 119.070 -0.381 0.000 2.992 222 H HA -0.160 4.396 4.556 0.000 0.000 0.266 222 H C -0.596 174.702 175.328 -0.050 0.000 1.200 222 H CA 0.669 56.605 56.048 -0.188 0.000 1.135 222 H CB -2.362 27.317 29.762 -0.138 0.000 1.282 222 H HN 0.046 nan 8.280 nan 0.000 0.351 223 F N 0.509 120.503 119.950 0.074 0.000 2.371 223 F HA 0.604 5.132 4.527 0.001 0.000 0.329 223 F C 1.339 177.198 175.800 0.098 0.000 1.107 223 F CA -0.497 57.553 58.000 0.084 0.000 1.137 223 F CB 0.564 39.610 39.000 0.077 0.000 1.214 223 F HN 0.167 nan 8.300 nan 0.000 0.536 224 A N 2.011 125.014 122.820 0.305 0.000 2.366 224 A HA 0.490 4.810 4.320 0.000 0.000 0.250 224 A C -1.225 176.536 177.584 0.295 0.000 1.099 224 A CA -0.022 52.154 52.037 0.231 0.000 0.794 224 A CB 0.035 19.125 19.000 0.150 0.000 1.056 224 A HN 0.665 nan 8.150 nan 0.000 0.499 225 F N 0.422 120.421 119.950 0.081 0.000 2.588 225 F HA 0.533 5.060 4.527 0.000 0.000 0.314 225 F C -1.364 174.464 175.800 0.047 0.000 1.134 225 F CA -0.696 57.344 58.000 0.066 0.000 0.961 225 F CB 1.899 40.931 39.000 0.053 0.000 1.239 225 F HN 0.766 nan 8.300 nan 0.000 0.448 226 D N 3.792 123.814 120.400 -0.630 0.000 2.581 226 D HA 0.584 5.224 4.640 0.000 0.000 0.232 226 D C -1.618 174.225 176.300 -0.762 0.000 1.143 226 D CA -0.608 53.097 54.000 -0.492 0.000 0.881 226 D CB 1.901 42.595 40.800 -0.176 0.000 1.500 226 D HN 0.680 nan 8.370 nan 0.000 0.458 227 c N 1.435 119.809 118.600 -0.377 0.000 2.782 227 c HA 0.837 5.407 4.570 0.000 0.000 0.328 227 c C -1.580 172.439 174.090 -0.118 0.000 1.145 227 c CA -0.326 55.845 56.329 -0.262 0.000 1.358 227 c CB 0.836 43.284 42.510 -0.103 0.000 1.841 227 c HN 0.665 nan 8.230 nan 0.000 0.477 228 V N 5.198 125.037 119.914 -0.124 0.000 2.888 228 V HA 0.634 4.754 4.120 0.000 0.000 0.309 228 V C -0.984 175.023 176.094 -0.146 0.000 1.114 228 V CA -0.217 62.022 62.300 -0.103 0.000 0.940 228 V CB 2.328 34.096 31.823 -0.091 0.000 1.021 228 V HN 0.973 nan 8.190 nan 0.000 0.426 229 E N 4.347 124.461 120.200 -0.143 0.000 2.156 229 E HA 0.445 4.795 4.350 0.000 0.000 0.279 229 E C -0.363 176.115 176.600 -0.203 0.000 0.965 229 E CA -0.637 55.614 56.400 -0.249 0.000 0.789 229 E CB 0.727 30.301 29.700 -0.209 0.000 1.098 229 E HN 0.695 nan 8.360 nan 0.000 0.397 230 N N 2.369 120.916 118.700 -0.255 0.000 2.686 230 N HA -0.119 4.621 4.740 0.000 0.000 0.261 230 N C -2.526 172.869 175.510 -0.192 0.000 1.001 230 N CA 0.306 53.233 53.050 -0.205 0.000 0.764 230 N CB -1.210 37.196 38.487 -0.136 0.000 0.898 230 N HN 0.410 nan 8.380 nan 0.000 0.544 231 P HA -0.041 nan 4.420 nan 0.000 0.267 231 P C 0.985 178.168 177.300 -0.196 0.000 1.201 231 P CA 0.085 63.095 63.100 -0.151 0.000 0.775 231 P CB 0.707 32.333 31.700 -0.123 0.000 0.854 232 R N 1.891 122.291 120.500 -0.166 0.000 2.103 232 R HA -0.184 4.156 4.340 0.000 0.000 0.242 232 R C 2.241 178.400 176.300 -0.236 0.000 1.142 232 R CA 2.108 58.032 56.100 -0.294 0.000 0.960 232 R CB -0.981 29.255 30.300 -0.108 0.000 0.858 232 R HN 0.565 nan 8.270 nan 0.000 0.439 233 A N 0.316 123.131 122.820 -0.008 0.000 1.933 233 A HA -0.118 4.202 4.320 0.000 0.000 0.218 233 A C 2.278 179.848 177.584 -0.024 0.000 1.175 233 A CA 1.448 53.569 52.037 0.140 0.000 0.628 233 A CB -0.293 18.864 19.000 0.260 0.000 0.814 233 A HN 0.145 nan 8.150 nan 0.000 0.444 234 V N -0.637 119.098 119.914 -0.299 0.000 2.446 234 V HA -0.127 3.993 4.120 0.000 0.000 0.244 234 V C 2.399 178.351 176.094 -0.236 0.000 1.039 234 V CA 1.473 63.525 62.300 -0.414 0.000 1.045 234 V CB -0.599 30.890 31.823 -0.558 0.000 0.681 234 V HN 0.590 nan 8.190 nan 0.000 0.459 235 L N -0.008 121.046 121.223 -0.282 0.000 2.013 235 L HA -0.191 4.150 4.340 0.000 0.000 0.212 235 L C 2.198 178.932 176.870 -0.226 0.000 1.073 235 L CA 2.318 56.982 54.840 -0.292 0.000 0.753 235 L CB -0.719 41.083 42.059 -0.428 0.000 0.890 235 L HN 0.255 nan 8.230 nan 0.000 0.432 236 F N -1.250 118.680 119.950 -0.033 0.000 2.216 236 F HA -0.165 4.362 4.527 -0.000 0.000 0.300 236 F C 2.175 177.972 175.800 -0.006 0.000 1.085 236 F CA 0.765 58.759 58.000 -0.011 0.000 1.326 236 F CB -0.973 38.029 39.000 0.004 0.000 1.027 236 F HN 0.079 nan 8.300 nan 0.000 0.497 237 L N -0.135 121.178 121.223 0.150 0.000 2.012 237 L HA -0.205 4.135 4.340 0.000 0.000 0.210 237 L C 2.339 179.240 176.870 0.052 0.000 1.073 237 L CA 1.595 56.492 54.840 0.094 0.000 0.748 237 L CB -1.249 40.849 42.059 0.066 0.000 0.891 237 L HN 0.120 nan 8.230 nan 0.000 0.431 238 L N -1.934 119.294 121.223 0.009 0.000 2.012 238 L HA -0.307 4.033 4.340 0.000 0.000 0.210 238 L C 2.662 179.545 176.870 0.021 0.000 1.073 238 L CA 1.447 56.285 54.840 -0.002 0.000 0.748 238 L CB -1.076 40.961 42.059 -0.036 0.000 0.891 238 L HN 0.318 nan 8.230 nan 0.000 0.431 239 c N -0.869 117.756 118.600 0.041 0.000 2.413 239 c HA -0.198 4.372 4.570 0.000 0.000 0.276 239 c C 3.356 177.488 174.090 0.071 0.000 1.248 239 c CA 1.329 57.699 56.329 0.068 0.000 1.742 239 c CB -0.824 41.762 42.510 0.127 0.000 2.017 239 c HN 0.593 nan 8.230 nan 0.000 0.481 240 S N 0.349 116.099 115.700 0.083 0.000 2.387 240 S HA -0.201 4.269 4.470 0.000 0.000 0.230 240 S C 1.385 176.009 174.600 0.041 0.000 1.035 240 S CA 1.872 60.109 58.200 0.062 0.000 1.014 240 S CB -0.405 62.832 63.200 0.063 0.000 0.836 240 S HN 0.586 nan 8.310 nan 0.000 0.466 241 D N 0.637 121.058 120.400 0.036 0.000 2.349 241 D HA 0.113 4.753 4.640 0.000 0.000 0.215 241 D C 0.520 176.833 176.300 0.021 0.000 1.016 241 D CA 0.337 54.352 54.000 0.025 0.000 0.870 241 D CB -0.167 40.646 40.800 0.021 0.000 0.917 241 D HN 0.546 nan 8.370 nan 0.000 0.524 242 N N 0.179 118.893 118.700 0.024 0.000 2.700 242 N HA 0.059 4.800 4.740 0.000 0.000 0.242 242 N C -2.303 173.223 175.510 0.026 0.000 1.541 242 N CA -0.912 52.150 53.050 0.020 0.000 0.764 242 N CB 1.289 39.785 38.487 0.015 0.000 1.319 242 N HN -0.227 nan 8.380 nan 0.000 0.518 243 P HA -0.033 nan 4.420 nan 0.000 0.230 243 P C 0.035 177.352 177.300 0.029 0.000 1.158 243 P CA 1.016 64.137 63.100 0.035 0.000 0.769 243 P CB 0.096 31.814 31.700 0.030 0.000 0.807 244 N N -0.535 118.178 118.700 0.021 0.000 2.280 244 N HA 0.188 4.928 4.740 0.000 0.000 0.192 244 N C 0.478 175.998 175.510 0.015 0.000 1.109 244 N CA -0.409 52.651 53.050 0.017 0.000 0.855 244 N CB 0.110 38.604 38.487 0.013 0.000 0.974 244 N HN 0.065 nan 8.380 nan 0.000 0.482 245 A N 1.264 124.093 122.820 0.016 0.000 2.483 245 A HA 0.018 4.338 4.320 0.000 0.000 0.238 245 A C 1.488 179.078 177.584 0.010 0.000 1.070 245 A CA -0.176 51.868 52.037 0.010 0.000 0.770 245 A CB 0.348 19.353 19.000 0.009 0.000 1.008 245 A HN 0.342 nan 8.150 nan 0.000 0.497 246 R N 0.691 121.194 120.500 0.004 0.000 2.105 246 R HA -0.181 4.159 4.340 0.000 0.000 0.239 246 R C 1.057 177.358 176.300 0.003 0.000 1.135 246 R CA 2.171 58.273 56.100 0.003 0.000 0.967 246 R CB -0.229 30.070 30.300 -0.001 0.000 0.861 246 R HN 0.860 nan 8.270 nan 0.000 0.442 247 E N -0.467 119.731 120.200 -0.003 0.000 2.396 247 E HA -0.151 4.199 4.350 0.000 0.000 0.200 247 E C 1.408 178.003 176.600 -0.007 0.000 1.023 247 E CA 1.184 57.577 56.400 -0.012 0.000 0.857 247 E CB -0.009 29.677 29.700 -0.022 0.000 0.775 247 E HN 0.402 nan 8.360 nan 0.000 0.525 248 c N -0.208 118.401 118.600 0.015 0.000 3.065 248 c HA 0.232 4.802 4.570 0.000 0.000 0.285 248 c C 1.084 175.211 174.090 0.062 0.000 1.257 248 c CA -0.923 55.433 56.329 0.045 0.000 1.691 248 c CB -0.850 41.694 42.510 0.056 0.000 2.089 248 c HN 0.273 nan 8.230 nan 0.000 0.630 249 R N 1.977 122.501 120.500 0.040 0.000 2.494 249 R HA 0.120 4.460 4.340 0.000 0.000 0.291 249 R C -0.481 175.852 176.300 0.055 0.000 0.953 249 R CA 0.620 56.743 56.100 0.039 0.000 1.098 249 R CB 0.031 30.346 30.300 0.025 0.000 0.911 249 R HN 0.437 nan 8.270 nan 0.000 0.407 250 L N 3.814 125.071 121.223 0.057 0.000 2.454 250 L HA 0.464 4.805 4.340 0.000 0.000 0.256 250 L C 0.912 177.806 176.870 0.040 0.000 1.136 250 L CA -0.618 54.258 54.840 0.061 0.000 0.804 250 L CB 1.072 43.164 42.059 0.054 0.000 1.181 250 L HN 0.852 nan 8.230 nan 0.000 0.469 251 A N 0.000 122.843 122.820 0.039 0.000 2.254 251 A HA 0.000 4.320 4.320 0.000 0.000 0.244 251 A CA 0.000 52.054 52.037 0.028 0.000 0.836 251 A CB 0.000 19.017 19.000 0.029 0.000 0.831 251 A HN 0.000 nan 8.150 nan 0.000 0.486