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 1ryp_1_F DATA FIRST_RESID 2 DATA SEQUENCE FRNNYDGDTV TFSPTGRLFQ VEYALEAIKQ GSVTVGLRSN THAVLVALKR DATA SEQUENCE NADELSSYQK KIIKCDEHMG LSLAGLAPDA RVLSNYLRQQ CNYSSLVFNR DATA SEQUENCE KLAVERAGHL LCDKAQKNTQ SYGGRPYGVG LLIIGYDKSG AHLLEFQPSG DATA SEQUENCE NVTELYGTAI GARSQGAKTY LERTLDTFIK IDGNPDELIK AGVEAISQSL DATA SEQUENCE RDESLTVDNL SIAIVGKDTP FTIYDGEAVA KYI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.798 175.800 -0.004 0.000 0.967 2 F CA 0.000 58.022 58.000 0.036 0.000 1.383 2 F CB 0.000 39.024 39.000 0.040 0.000 1.145 3 R N 0.934 121.333 120.500 -0.167 0.000 2.070 3 R HA -0.156 4.184 4.340 0.000 0.000 0.232 3 R C 1.465 177.639 176.300 -0.210 0.000 1.138 3 R CA 2.071 57.958 56.100 -0.355 0.000 0.936 3 R CB -0.836 29.170 30.300 -0.490 0.000 0.839 3 R HN 0.432 nan 8.270 nan 0.000 0.429 4 N N 0.363 118.987 118.700 -0.127 0.000 2.659 4 N HA -0.138 4.602 4.740 0.000 0.000 0.194 4 N C 0.502 175.936 175.510 -0.126 0.000 1.140 4 N CA 1.106 54.101 53.050 -0.091 0.000 0.936 4 N CB -0.048 38.407 38.487 -0.054 0.000 0.970 4 N HN 0.296 nan 8.380 nan 0.000 0.449 5 N N -1.747 116.819 118.700 -0.224 0.000 2.368 5 N HA 0.010 4.750 4.740 0.000 0.000 0.178 5 N C 0.176 175.428 175.510 -0.431 0.000 1.021 5 N CA 0.682 53.501 53.050 -0.385 0.000 0.875 5 N CB 0.092 38.217 38.487 -0.604 0.000 1.020 5 N HN 0.281 nan 8.380 nan 0.000 0.433 6 Y N 0.193 120.478 120.300 -0.025 0.000 2.485 6 Y HA 0.198 4.748 4.550 0.000 0.000 0.260 6 Y C 0.270 176.171 175.900 0.002 0.000 1.173 6 Y CA -0.341 57.768 58.100 0.015 0.000 1.252 6 Y CB 0.153 38.663 38.460 0.082 0.000 1.123 6 Y HN 0.125 nan 8.280 nan 0.000 0.524 7 D N -1.968 118.442 120.400 0.016 0.000 2.571 7 D HA 0.166 4.806 4.640 0.000 0.000 0.239 7 D C 1.599 177.906 176.300 0.012 0.000 1.267 7 D CA 0.151 54.141 54.000 -0.018 0.000 0.823 7 D CB -0.237 40.484 40.800 -0.132 0.000 1.056 7 D HN 0.205 nan 8.370 nan 0.000 0.494 8 G N -0.081 108.732 108.800 0.023 0.000 2.551 8 G HA2 0.063 4.023 3.960 0.000 0.000 0.216 8 G HA3 0.063 4.023 3.960 0.000 0.000 0.216 8 G C 0.174 175.098 174.900 0.040 0.000 1.137 8 G CA 0.128 45.248 45.100 0.033 0.000 0.798 8 G HN 0.304 nan 8.290 nan 0.000 0.536 9 D N -1.458 118.967 120.400 0.041 0.000 2.602 9 D HA 0.195 4.835 4.640 0.000 0.000 0.236 9 D C 0.125 176.422 176.300 -0.004 0.000 1.209 9 D CA -0.397 53.628 54.000 0.040 0.000 0.831 9 D CB 1.160 42.043 40.800 0.138 0.000 1.478 9 D HN -0.091 nan 8.370 nan 0.000 0.438 10 T N -0.585 113.945 114.554 -0.040 0.000 3.055 10 T HA -0.059 4.292 4.350 0.000 0.000 0.265 10 T C 1.639 176.267 174.700 -0.120 0.000 1.111 10 T CA 0.173 62.215 62.100 -0.097 0.000 1.118 10 T CB 0.133 68.934 68.868 -0.112 0.000 0.909 10 T HN 0.207 nan 8.240 nan 0.000 0.501 11 V N 2.198 122.084 119.914 -0.047 0.000 3.592 11 V HA 0.092 4.212 4.120 0.000 0.000 0.272 11 V C 0.187 176.251 176.094 -0.051 0.000 1.228 11 V CA 0.802 63.074 62.300 -0.048 0.000 1.173 11 V CB -0.961 30.897 31.823 0.058 0.000 0.873 11 V HN 0.428 nan 8.190 nan 0.000 0.476 12 T N 0.760 115.290 114.554 -0.040 0.000 2.809 12 T HA 0.445 4.795 4.350 0.000 0.000 0.284 12 T C -0.774 173.960 174.700 0.057 0.000 0.992 12 T CA -0.201 61.933 62.100 0.057 0.000 0.957 12 T CB 1.060 70.011 68.868 0.139 0.000 0.942 12 T HN 0.043 nan 8.240 nan 0.000 0.439 13 F N 2.883 122.862 119.950 0.049 0.000 2.384 13 F HA 0.463 4.990 4.527 0.000 0.000 0.338 13 F C 1.371 177.140 175.800 -0.052 0.000 1.103 13 F CA -0.604 57.387 58.000 -0.015 0.000 1.157 13 F CB 1.128 40.106 39.000 -0.037 0.000 1.167 13 F HN 0.573 nan 8.300 nan 0.000 0.529 14 S N 3.165 118.941 115.700 0.127 0.000 2.655 14 S HA 0.379 4.849 4.470 0.000 0.000 0.265 14 S C -2.022 172.421 174.600 -0.260 0.000 1.240 14 S CA -1.076 57.008 58.200 -0.192 0.000 0.986 14 S CB 1.250 64.497 63.200 0.079 0.000 0.985 14 S HN 0.393 nan 8.310 nan 0.000 0.562 15 P HA 0.019 nan 4.420 nan 0.000 0.225 15 P C 0.967 178.212 177.300 -0.092 0.000 1.148 15 P CA 1.086 64.070 63.100 -0.193 0.000 0.779 15 P CB -0.226 31.399 31.700 -0.125 0.000 0.780 16 T N -5.934 108.587 114.554 -0.057 0.000 3.069 16 T HA 0.397 4.747 4.350 0.000 0.000 0.252 16 T C 1.340 175.989 174.700 -0.085 0.000 1.053 16 T CA 0.232 62.308 62.100 -0.040 0.000 0.964 16 T CB -0.410 68.469 68.868 0.019 0.000 1.005 16 T HN 0.173 nan 8.240 nan 0.000 0.532 17 G N 1.814 110.546 108.800 -0.114 0.000 2.149 17 G HA2 -0.229 3.731 3.960 0.000 0.000 0.235 17 G HA3 -0.229 3.731 3.960 0.000 0.000 0.235 17 G C -0.051 174.869 174.900 0.033 0.000 1.018 17 G CA -0.458 44.549 45.100 -0.155 0.000 0.728 17 G HN 0.654 nan 8.290 nan 0.000 0.508 18 R N -0.971 119.520 120.500 -0.014 0.000 2.573 18 R HA 0.740 5.080 4.340 0.000 0.000 0.272 18 R C 0.181 176.382 176.300 -0.165 0.000 1.009 18 R CA -0.753 55.236 56.100 -0.185 0.000 1.059 18 R CB 1.116 31.076 30.300 -0.568 0.000 1.112 18 R HN 0.168 nan 8.270 nan 0.000 0.517 19 L N 3.170 124.224 121.223 -0.281 0.000 2.356 19 L HA 0.265 4.605 4.340 0.000 0.000 0.264 19 L C 0.219 176.874 176.870 -0.358 0.000 1.029 19 L CA -0.316 54.362 54.840 -0.269 0.000 0.897 19 L CB 0.612 42.515 42.059 -0.259 0.000 1.256 19 L HN 0.675 nan 8.230 nan 0.000 0.444 20 F N 0.314 120.112 119.950 -0.254 0.000 2.171 20 F HA -0.200 4.327 4.527 0.000 0.000 0.300 20 F C 2.463 177.806 175.800 -0.761 0.000 1.090 20 F CA 1.257 58.951 58.000 -0.510 0.000 1.293 20 F CB -0.027 38.639 39.000 -0.558 0.000 1.013 20 F HN 0.544 nan 8.300 nan 0.000 0.486 21 Q N 0.100 119.703 119.800 -0.328 0.000 2.124 21 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 21 Q C 2.584 178.493 176.000 -0.152 0.000 0.977 21 Q CA 1.335 56.986 55.803 -0.253 0.000 0.850 21 Q CB -0.779 27.883 28.738 -0.126 0.000 0.901 21 Q HN 0.311 nan 8.270 nan 0.000 0.429 22 V N 1.017 120.836 119.914 -0.158 0.000 2.307 22 V HA -0.225 3.895 4.120 0.000 0.000 0.245 22 V C 2.083 178.136 176.094 -0.068 0.000 1.045 22 V CA 1.768 64.004 62.300 -0.106 0.000 1.024 22 V CB -0.501 31.245 31.823 -0.128 0.000 0.651 22 V HN 0.369 nan 8.190 nan 0.000 0.449 23 E N -0.713 119.423 120.200 -0.107 0.000 2.153 23 E HA -0.212 4.138 4.350 0.000 0.000 0.194 23 E C 2.199 178.914 176.600 0.192 0.000 0.988 23 E CA 1.422 57.819 56.400 -0.005 0.000 0.811 23 E CB -0.157 29.507 29.700 -0.061 0.000 0.746 23 E HN 0.647 nan 8.360 nan 0.000 0.466 24 Y N 0.168 120.497 120.300 0.049 0.000 2.314 24 Y HA -0.021 4.529 4.550 0.000 0.000 0.293 24 Y C 2.320 178.233 175.900 0.022 0.000 1.129 24 Y CA 0.447 58.575 58.100 0.047 0.000 1.201 24 Y CB -1.057 37.435 38.460 0.052 0.000 0.999 24 Y HN 0.023 nan 8.280 nan 0.000 0.541 25 A N 0.126 123.042 122.820 0.159 0.000 1.877 25 A HA -0.150 4.170 4.320 0.000 0.000 0.216 25 A C 2.143 179.769 177.584 0.071 0.000 1.186 25 A CA 1.400 53.490 52.037 0.089 0.000 0.620 25 A CB -1.047 17.981 19.000 0.046 0.000 0.822 25 A HN 0.297 nan 8.150 nan 0.000 0.443 26 L N -0.228 121.026 121.223 0.052 0.000 2.263 26 L HA -0.161 4.179 4.340 0.000 0.000 0.216 26 L C 2.247 179.146 176.870 0.049 0.000 1.111 26 L CA 2.083 56.941 54.840 0.031 0.000 0.773 26 L CB -0.821 41.244 42.059 0.010 0.000 0.906 26 L HN 0.500 nan 8.230 nan 0.000 0.439 27 E N -0.727 119.518 120.200 0.074 0.000 2.158 27 E HA -0.043 4.307 4.350 0.000 0.000 0.191 27 E C 2.282 178.908 176.600 0.044 0.000 0.982 27 E CA 0.975 57.410 56.400 0.059 0.000 0.823 27 E CB -0.096 29.640 29.700 0.061 0.000 0.766 27 E HN 0.365 nan 8.360 nan 0.000 0.468 28 A N 0.573 123.424 122.820 0.051 0.000 1.978 28 A HA -0.163 4.157 4.320 0.000 0.000 0.220 28 A C 2.212 179.822 177.584 0.044 0.000 1.170 28 A CA 1.341 53.404 52.037 0.043 0.000 0.636 28 A CB -0.685 18.346 19.000 0.052 0.000 0.810 28 A HN 0.331 nan 8.150 nan 0.000 0.448 29 I N -0.910 119.689 120.570 0.048 0.000 2.179 29 I HA -0.261 3.909 4.170 0.000 0.000 0.242 29 I C 2.329 178.470 176.117 0.040 0.000 1.088 29 I CA 1.700 63.029 61.300 0.048 0.000 1.357 29 I CB -0.276 37.750 38.000 0.044 0.000 1.051 29 I HN 0.185 nan 8.210 nan 0.000 0.409 30 K N 0.269 120.690 120.400 0.035 0.000 2.360 30 K HA -0.183 4.137 4.320 0.000 0.000 0.201 30 K C 1.901 178.517 176.600 0.027 0.000 1.046 30 K CA 0.841 57.147 56.287 0.031 0.000 0.945 30 K CB -0.067 32.451 32.500 0.029 0.000 0.750 30 K HN 0.301 nan 8.250 nan 0.000 0.464 31 Q N -0.195 119.621 119.800 0.026 0.000 2.247 31 Q HA 0.110 4.450 4.340 0.000 0.000 0.204 31 Q C 0.149 176.164 176.000 0.025 0.000 0.872 31 Q CA -0.249 55.567 55.803 0.021 0.000 0.951 31 Q CB 0.698 29.445 28.738 0.015 0.000 1.099 31 Q HN 0.257 nan 8.270 nan 0.000 0.501 32 G N 0.027 108.845 108.800 0.031 0.000 2.528 32 G HA2 0.231 4.191 3.960 0.000 0.000 0.289 32 G HA3 0.231 4.191 3.960 0.000 0.000 0.289 32 G C -0.758 174.163 174.900 0.035 0.000 1.192 32 G CA -0.399 44.721 45.100 0.035 0.000 0.921 32 G HN 0.132 nan 8.290 nan 0.000 0.512 33 S N -1.470 114.253 115.700 0.039 0.000 2.585 33 S HA 0.228 4.698 4.470 0.000 0.000 0.273 33 S C 0.487 175.110 174.600 0.039 0.000 1.339 33 S CA -0.543 57.681 58.200 0.041 0.000 1.028 33 S CB 1.085 64.315 63.200 0.051 0.000 0.906 33 S HN 0.686 nan 8.310 nan 0.000 0.528 34 V N 3.848 123.784 119.914 0.035 0.000 2.811 34 V HA 0.521 4.641 4.120 0.000 0.000 0.302 34 V C 0.324 176.435 176.094 0.029 0.000 1.063 34 V CA 0.608 62.927 62.300 0.031 0.000 1.088 34 V CB 1.383 33.221 31.823 0.025 0.000 0.982 34 V HN 0.985 nan 8.190 nan 0.000 0.485 35 T N 4.754 119.326 114.554 0.029 0.000 2.993 35 T HA 0.610 4.960 4.350 0.000 0.000 0.312 35 T C -1.295 173.418 174.700 0.022 0.000 1.115 35 T CA -0.392 61.722 62.100 0.024 0.000 1.027 35 T CB 1.381 70.269 68.868 0.034 0.000 1.116 35 T HN 0.604 nan 8.240 nan 0.000 0.464 36 V N 2.816 122.735 119.914 0.007 0.000 2.815 36 V HA 0.955 5.075 4.120 0.000 0.000 0.314 36 V C 0.699 176.789 176.094 -0.007 0.000 1.064 36 V CA -0.574 61.727 62.300 0.001 0.000 0.952 36 V CB 2.026 33.839 31.823 -0.017 0.000 1.020 36 V HN 1.103 nan 8.190 nan 0.000 0.439 37 G N 2.728 111.524 108.800 -0.007 0.000 2.638 37 G HA2 0.819 4.779 3.960 0.000 0.000 0.302 37 G HA3 0.819 4.779 3.960 0.000 0.000 0.302 37 G C -1.451 173.417 174.900 -0.053 0.000 1.365 37 G CA -0.575 44.520 45.100 -0.008 0.000 0.987 37 G HN 1.090 nan 8.290 nan 0.000 0.495 38 L N -0.332 120.837 121.223 -0.091 0.000 2.710 38 L HA 0.987 5.327 4.340 0.000 0.000 0.260 38 L C -0.993 175.828 176.870 -0.080 0.000 0.993 38 L CA -1.464 53.249 54.840 -0.211 0.000 0.877 38 L CB 2.393 44.076 42.059 -0.627 0.000 1.461 38 L HN 0.864 nan 8.230 nan 0.000 0.413 39 R N 0.419 120.948 120.500 0.048 0.000 2.739 39 R HA 0.842 5.183 4.340 0.000 0.000 0.271 39 R C -0.903 175.578 176.300 0.301 0.000 1.010 39 R CA -0.036 56.164 56.100 0.167 0.000 0.897 39 R CB 1.827 32.233 30.300 0.177 0.000 1.236 39 R HN 0.941 nan 8.270 nan 0.000 0.466 40 S N 0.237 116.088 115.700 0.251 0.000 2.638 40 S HA 0.335 4.805 4.470 0.000 0.000 0.256 40 S C 0.114 174.831 174.600 0.194 0.000 1.089 40 S CA -0.826 57.519 58.200 0.241 0.000 1.020 40 S CB 0.547 63.872 63.200 0.209 0.000 1.252 40 S HN 0.695 nan 8.310 nan 0.000 0.542 41 N N 0.841 119.636 118.700 0.159 0.000 2.280 41 N HA 0.154 4.894 4.740 0.000 0.000 0.192 41 N C 0.847 176.456 175.510 0.164 0.000 1.109 41 N CA 1.043 54.172 53.050 0.132 0.000 0.855 41 N CB 0.475 39.020 38.487 0.097 0.000 0.974 41 N HN 0.847 nan 8.380 nan 0.000 0.482 42 T N -3.922 110.746 114.554 0.189 0.000 2.980 42 T HA 0.215 4.565 4.350 0.000 0.000 0.252 42 T C 0.295 174.942 174.700 -0.090 0.000 0.962 42 T CA 0.177 62.350 62.100 0.122 0.000 0.932 42 T CB 0.615 69.573 68.868 0.149 0.000 1.188 42 T HN -0.012 nan 8.240 nan 0.000 0.500 43 H N 0.499 119.629 119.070 0.100 0.000 2.946 43 H HA 0.853 5.409 4.556 0.000 0.000 0.365 43 H C -0.974 174.415 175.328 0.102 0.000 1.197 43 H CA -0.435 55.657 56.048 0.074 0.000 1.131 43 H CB 2.031 31.810 29.762 0.028 0.000 1.849 43 H HN 0.473 nan 8.280 nan 0.000 0.555 44 A N 1.241 124.192 122.820 0.217 0.000 2.398 44 A HA 0.682 5.002 4.320 0.000 0.000 0.301 44 A C -1.359 176.284 177.584 0.098 0.000 1.041 44 A CA -0.565 51.562 52.037 0.150 0.000 0.711 44 A CB 1.025 20.124 19.000 0.164 0.000 1.240 44 A HN 0.380 nan 8.150 nan 0.000 0.420 45 V N 2.431 122.368 119.914 0.038 0.000 2.864 45 V HA 0.604 4.724 4.120 0.000 0.000 0.314 45 V C -0.488 175.593 176.094 -0.021 0.000 1.073 45 V CA -0.535 61.755 62.300 -0.017 0.000 0.956 45 V CB 1.888 33.674 31.823 -0.062 0.000 1.023 45 V HN 0.799 nan 8.190 nan 0.000 0.435 46 L N 3.252 124.454 121.223 -0.035 0.000 2.385 46 L HA 0.745 5.085 4.340 0.000 0.000 0.273 46 L C -1.126 175.713 176.870 -0.051 0.000 0.990 46 L CA -0.710 54.121 54.840 -0.014 0.000 0.821 46 L CB 2.195 44.276 42.059 0.036 0.000 1.279 46 L HN 0.371 nan 8.230 nan 0.000 0.412 47 V N 2.021 121.907 119.914 -0.047 0.000 2.656 47 V HA 0.866 4.986 4.120 0.000 0.000 0.307 47 V C -0.363 175.714 176.094 -0.029 0.000 1.051 47 V CA -0.528 61.735 62.300 -0.061 0.000 0.893 47 V CB 1.779 33.551 31.823 -0.085 0.000 0.999 47 V HN 0.833 nan 8.190 nan 0.000 0.426 48 A N 4.057 126.865 122.820 -0.021 0.000 2.427 48 A HA 0.815 5.135 4.320 0.000 0.000 0.298 48 A C -1.361 176.226 177.584 0.004 0.000 1.036 48 A CA -0.586 51.452 52.037 0.001 0.000 0.701 48 A CB 1.595 20.605 19.000 0.018 0.000 1.250 48 A HN 0.933 nan 8.150 nan 0.000 0.412 49 L N 2.187 123.420 121.223 0.016 0.000 2.278 49 L HA 0.439 4.779 4.340 0.000 0.000 0.287 49 L C 0.045 176.952 176.870 0.062 0.000 1.072 49 L CA 0.278 55.134 54.840 0.027 0.000 0.819 49 L CB 0.232 42.308 42.059 0.029 0.000 1.176 49 L HN 0.627 nan 8.230 nan 0.000 0.435 50 K N 5.154 125.606 120.400 0.087 0.000 2.144 50 K HA 0.438 4.758 4.320 0.000 0.000 0.270 50 K C -0.472 176.308 176.600 0.300 0.000 1.005 50 K CA -0.644 55.743 56.287 0.168 0.000 0.932 50 K CB 1.350 33.958 32.500 0.179 0.000 1.021 50 K HN 0.577 nan 8.250 nan 0.000 0.462 51 R N 1.847 122.472 120.500 0.208 0.000 2.711 51 R HA 0.206 4.546 4.340 0.000 0.000 0.284 51 R C -0.663 175.580 176.300 -0.095 0.000 0.968 51 R CA -0.642 55.519 56.100 0.102 0.000 0.924 51 R CB 0.879 31.204 30.300 0.042 0.000 1.162 51 R HN 0.821 nan 8.270 nan 0.000 0.465 52 N N 1.938 120.434 118.700 -0.341 0.000 2.741 52 N HA 0.392 5.133 4.740 0.000 0.000 0.310 52 N C -0.425 174.943 175.510 -0.236 0.000 1.295 52 N CA -0.478 52.281 53.050 -0.485 0.000 0.893 52 N CB 1.282 39.186 38.487 -0.971 0.000 1.247 52 N HN 0.513 nan 8.380 nan 0.000 0.596 53 A N -1.255 121.448 122.820 -0.195 0.000 2.013 53 A HA 0.290 4.610 4.320 0.000 0.000 0.204 53 A C 0.114 177.641 177.584 -0.096 0.000 1.262 53 A CA 0.586 52.556 52.037 -0.111 0.000 0.800 53 A CB -0.005 18.947 19.000 -0.079 0.000 0.909 53 A HN 0.702 nan 8.150 nan 0.000 0.472 54 D N -2.072 118.262 120.400 -0.111 0.000 2.798 54 D HA 0.361 5.001 4.640 0.000 0.000 0.308 54 D C -0.739 175.504 176.300 -0.095 0.000 1.187 54 D CA -0.339 53.614 54.000 -0.078 0.000 1.033 54 D CB 1.081 41.850 40.800 -0.052 0.000 1.445 54 D HN -0.059 nan 8.370 nan 0.000 0.550 55 E N -0.023 120.146 120.200 -0.051 0.000 2.444 55 E HA 0.150 4.500 4.350 0.000 0.000 0.191 55 E C 0.543 177.137 176.600 -0.010 0.000 1.041 55 E CA 0.120 56.503 56.400 -0.027 0.000 0.883 55 E CB 0.253 29.954 29.700 0.002 0.000 1.024 55 E HN 0.060 nan 8.360 nan 0.000 0.470 56 L N -0.400 120.808 121.223 -0.025 0.000 2.766 56 L HA 0.270 4.610 4.340 0.000 0.000 0.242 56 L C 0.331 177.193 176.870 -0.014 0.000 1.136 56 L CA 0.004 54.838 54.840 -0.010 0.000 0.933 56 L CB 0.226 42.279 42.059 -0.009 0.000 1.241 56 L HN -0.024 nan 8.230 nan 0.000 0.522 57 S N -2.303 113.370 115.700 -0.044 0.000 2.726 57 S HA 0.738 5.208 4.470 0.000 0.000 0.308 57 S C 0.251 174.827 174.600 -0.039 0.000 1.115 57 S CA -0.178 57.993 58.200 -0.048 0.000 0.965 57 S CB 1.478 64.631 63.200 -0.079 0.000 1.145 57 S HN 0.181 nan 8.310 nan 0.000 0.532 58 S N -0.215 115.483 115.700 -0.004 0.000 2.634 58 S HA 0.479 4.949 4.470 0.000 0.000 0.261 58 S C -1.220 173.400 174.600 0.032 0.000 1.271 58 S CA -0.500 57.748 58.200 0.080 0.000 0.985 58 S CB -0.402 62.842 63.200 0.074 0.000 0.968 58 S HN 0.655 nan 8.310 nan 0.000 0.568 59 Y N 0.750 121.057 120.300 0.012 0.000 2.342 59 Y HA 0.371 4.921 4.550 0.000 0.000 0.338 59 Y C 0.723 176.632 175.900 0.014 0.000 0.965 59 Y CA -0.610 57.498 58.100 0.013 0.000 1.159 59 Y CB 0.995 39.463 38.460 0.013 0.000 1.157 59 Y HN 0.743 nan 8.280 nan 0.000 0.486 60 Q N 4.510 124.372 119.800 0.103 0.000 2.269 60 Q HA -0.013 4.327 4.340 0.000 0.000 0.300 60 Q C -0.189 175.862 176.000 0.085 0.000 1.070 60 Q CA -0.196 55.651 55.803 0.072 0.000 0.957 60 Q CB 0.524 29.287 28.738 0.041 0.000 1.131 60 Q HN 0.685 nan 8.270 nan 0.000 0.377 61 K N 3.459 123.900 120.400 0.067 0.000 2.382 61 K HA 0.045 4.365 4.320 0.000 0.000 0.275 61 K C -0.157 176.475 176.600 0.053 0.000 1.009 61 K CA -0.146 56.177 56.287 0.060 0.000 0.970 61 K CB 0.904 33.433 32.500 0.049 0.000 0.934 61 K HN 0.460 nan 8.250 nan 0.000 0.479 62 K N 2.012 122.443 120.400 0.052 0.000 2.425 62 K HA 0.237 4.557 4.320 0.000 0.000 0.201 62 K C 0.265 176.895 176.600 0.051 0.000 1.128 62 K CA 0.086 56.402 56.287 0.049 0.000 1.000 62 K CB 0.476 33.006 32.500 0.049 0.000 0.961 62 K HN 0.591 nan 8.250 nan 0.000 0.555 63 I N 2.195 122.800 120.570 0.059 0.000 2.412 63 I HA 0.374 4.544 4.170 0.000 0.000 0.296 63 I C -0.346 175.828 176.117 0.096 0.000 0.987 63 I CA -0.830 60.525 61.300 0.092 0.000 1.180 63 I CB 1.476 39.538 38.000 0.102 0.000 1.340 63 I HN -0.190 nan 8.210 nan 0.000 0.455 64 I N 5.533 126.157 120.570 0.089 0.000 2.499 64 I HA 0.314 4.484 4.170 0.000 0.000 0.288 64 I C -0.343 175.732 176.117 -0.069 0.000 1.048 64 I CA -0.813 60.501 61.300 0.025 0.000 1.062 64 I CB 2.127 40.109 38.000 -0.030 0.000 1.238 64 I HN 0.518 nan 8.210 nan 0.000 0.426 65 K N 4.527 124.897 120.400 -0.050 0.000 2.234 65 K HA 0.325 4.645 4.320 0.000 0.000 0.282 65 K C 0.014 176.435 176.600 -0.298 0.000 1.039 65 K CA -0.394 55.722 56.287 -0.284 0.000 0.928 65 K CB 1.277 33.802 32.500 0.043 0.000 1.039 65 K HN 0.809 nan 8.250 nan 0.000 0.470 66 C N 2.865 121.896 119.300 -0.448 0.000 2.791 66 C HA 0.269 4.729 4.460 0.000 0.000 0.288 66 C C 0.313 175.163 174.990 -0.233 0.000 1.271 66 C CA -0.141 58.697 59.018 -0.300 0.000 1.726 66 C CB -0.471 27.072 27.740 -0.329 0.000 2.145 66 C HN 0.940 nan 8.230 nan 0.000 0.572 67 D N -1.386 118.859 120.400 -0.258 0.000 2.769 67 D HA 0.068 4.709 4.640 0.000 0.000 0.309 67 D C -0.015 176.244 176.300 -0.068 0.000 1.315 67 D CA -0.309 53.621 54.000 -0.117 0.000 0.780 67 D CB 0.489 41.236 40.800 -0.087 0.000 1.312 67 D HN -0.176 nan 8.370 nan 0.000 0.437 68 E N -0.490 119.759 120.200 0.083 0.000 2.333 68 E HA -0.147 4.203 4.350 0.000 0.000 0.198 68 E C 0.753 177.477 176.600 0.207 0.000 1.007 68 E CA 1.139 57.623 56.400 0.140 0.000 0.845 68 E CB -0.342 29.439 29.700 0.135 0.000 0.766 68 E HN 0.575 nan 8.360 nan 0.000 0.507 69 H N -2.323 116.777 119.070 0.051 0.000 2.581 69 H HA 0.567 5.123 4.556 0.000 0.000 0.275 69 H C 0.351 175.713 175.328 0.058 0.000 1.126 69 H CA -0.388 55.718 56.048 0.097 0.000 1.097 69 H CB 0.377 30.196 29.762 0.095 0.000 1.626 69 H HN -0.124 nan 8.280 nan 0.000 0.565 70 M N 0.634 119.980 119.600 -0.423 0.000 2.490 70 M HA 0.525 5.005 4.480 0.000 0.000 0.286 70 M C -1.735 174.049 176.300 -0.859 0.000 1.185 70 M CA -0.343 54.655 55.300 -0.503 0.000 0.912 70 M CB 2.366 34.591 32.600 -0.624 0.000 1.744 70 M HN 0.486 nan 8.290 nan 0.000 0.494 71 G N 2.809 111.102 108.800 -0.846 0.000 2.550 71 G HA2 0.700 4.660 3.960 0.000 0.000 0.293 71 G HA3 0.700 4.660 3.960 0.000 0.000 0.293 71 G C -2.320 172.376 174.900 -0.340 0.000 1.402 71 G CA -0.686 43.746 45.100 -1.114 0.000 0.784 71 G HN 1.041 nan 8.290 nan 0.000 0.482 72 L N -1.796 119.338 121.223 -0.150 0.000 2.568 72 L HA 0.955 5.295 4.340 0.000 0.000 0.257 72 L C -0.789 176.116 176.870 0.058 0.000 1.024 72 L CA -0.878 53.955 54.840 -0.012 0.000 0.854 72 L CB 1.711 43.722 42.059 -0.080 0.000 1.460 72 L HN 0.978 nan 8.230 nan 0.000 0.409 73 S N 1.549 117.284 115.700 0.058 0.000 2.503 73 S HA 0.796 5.266 4.470 0.000 0.000 0.301 73 S C -0.504 174.124 174.600 0.047 0.000 1.087 73 S CA -0.760 57.475 58.200 0.058 0.000 1.042 73 S CB 1.863 65.099 63.200 0.060 0.000 1.043 73 S HN 0.851 nan 8.310 nan 0.000 0.489 74 L N -0.356 120.894 121.223 0.045 0.000 2.313 74 L HA 1.078 5.418 4.340 0.000 0.000 0.268 74 L C -0.477 176.428 176.870 0.058 0.000 1.010 74 L CA -1.121 53.750 54.840 0.051 0.000 0.814 74 L CB 1.347 43.430 42.059 0.039 0.000 1.304 74 L HN 0.976 nan 8.230 nan 0.000 0.441 75 A N 0.462 123.323 122.820 0.068 0.000 2.480 75 A HA 0.847 5.167 4.320 0.000 0.000 0.289 75 A C -0.021 177.603 177.584 0.068 0.000 1.044 75 A CA 0.240 52.314 52.037 0.062 0.000 0.761 75 A CB 0.561 19.596 19.000 0.060 0.000 1.289 75 A HN 1.977 nan 8.150 nan 0.000 0.401 76 G N 0.335 109.170 108.800 0.058 0.000 2.301 76 G HA2 0.106 4.066 3.960 0.000 0.000 0.194 76 G HA3 0.106 4.066 3.960 0.000 0.000 0.194 76 G C -0.666 174.269 174.900 0.058 0.000 1.266 76 G CA -0.453 44.683 45.100 0.060 0.000 1.210 76 G HN 1.254 nan 8.290 nan 0.000 0.524 77 L N 2.031 123.295 121.223 0.068 0.000 2.565 77 L HA 0.394 4.734 4.340 0.000 0.000 0.275 77 L C 2.178 179.087 176.870 0.064 0.000 1.137 77 L CA 0.369 55.247 54.840 0.063 0.000 0.915 77 L CB 0.790 42.892 42.059 0.071 0.000 1.232 77 L HN 0.940 nan 8.230 nan 0.000 0.473 78 A N 5.952 128.801 122.820 0.048 0.000 1.940 78 A HA -0.093 4.227 4.320 0.000 0.000 0.219 78 A C -0.278 177.331 177.584 0.041 0.000 1.176 78 A CA 1.282 53.344 52.037 0.042 0.000 0.631 78 A CB -1.205 17.815 19.000 0.033 0.000 0.814 78 A HN 0.617 nan 8.150 nan 0.000 0.446 79 P HA -0.121 nan 4.420 nan 0.000 0.218 79 P C 0.386 177.723 177.300 0.062 0.000 1.148 79 P CA 1.488 64.614 63.100 0.044 0.000 0.822 79 P CB -0.068 31.657 31.700 0.041 0.000 0.784 80 D N -1.114 119.340 120.400 0.090 0.000 2.183 80 D HA -0.054 4.586 4.640 0.000 0.000 0.203 80 D C 1.992 178.326 176.300 0.056 0.000 0.969 80 D CA 1.201 55.287 54.000 0.143 0.000 0.842 80 D CB -0.749 40.193 40.800 0.237 0.000 0.957 80 D HN 0.038 nan 8.370 nan 0.000 0.484 81 A N 0.646 123.485 122.820 0.032 0.000 1.930 81 A HA -0.158 4.162 4.320 0.000 0.000 0.217 81 A C 2.143 179.706 177.584 -0.036 0.000 1.175 81 A CA 1.431 53.456 52.037 -0.019 0.000 0.627 81 A CB -0.434 18.568 19.000 0.003 0.000 0.815 81 A HN 0.134 nan 8.150 nan 0.000 0.443 82 R N -0.353 120.144 120.500 -0.005 0.000 2.081 82 R HA -0.091 4.249 4.340 0.000 0.000 0.235 82 R C 1.821 178.114 176.300 -0.012 0.000 1.131 82 R CA 1.803 57.899 56.100 -0.007 0.000 0.960 82 R CB -0.446 29.860 30.300 0.010 0.000 0.856 82 R HN 0.252 nan 8.270 nan 0.000 0.436 83 V N 1.131 121.047 119.914 0.003 0.000 2.343 83 V HA -0.229 3.892 4.120 0.000 0.000 0.247 83 V C 2.241 178.302 176.094 -0.055 0.000 1.051 83 V CA 1.700 64.005 62.300 0.007 0.000 1.036 83 V CB -0.306 31.563 31.823 0.078 0.000 0.654 83 V HN 0.345 nan 8.190 nan 0.000 0.451 84 L N 0.386 121.520 121.223 -0.149 0.000 2.179 84 L HA -0.058 4.282 4.340 0.000 0.000 0.208 84 L C 2.608 179.396 176.870 -0.137 0.000 1.096 84 L CA 1.384 56.085 54.840 -0.232 0.000 0.779 84 L CB -0.533 41.256 42.059 -0.451 0.000 0.922 84 L HN 0.498 nan 8.230 nan 0.000 0.443 85 S N -1.176 114.451 115.700 -0.122 0.000 2.428 85 S HA -0.144 4.326 4.470 0.000 0.000 0.230 85 S C 1.751 176.303 174.600 -0.081 0.000 1.014 85 S CA 0.778 58.908 58.200 -0.117 0.000 0.957 85 S CB -0.490 62.646 63.200 -0.106 0.000 0.784 85 S HN 0.413 nan 8.310 nan 0.000 0.499 86 N N 0.464 119.140 118.700 -0.040 0.000 2.106 86 N HA -0.150 4.590 4.740 0.000 0.000 0.188 86 N C 1.666 177.178 175.510 0.002 0.000 1.029 86 N CA 1.520 54.560 53.050 -0.016 0.000 0.848 86 N CB -0.334 38.158 38.487 0.008 0.000 1.007 86 N HN 0.536 nan 8.380 nan 0.000 0.423 87 Y N 1.586 121.823 120.300 -0.105 0.000 2.128 87 Y HA -0.181 4.369 4.550 0.000 0.000 0.284 87 Y C 2.263 178.098 175.900 -0.109 0.000 1.154 87 Y CA 1.146 59.184 58.100 -0.104 0.000 1.149 87 Y CB -0.629 37.751 38.460 -0.134 0.000 0.976 87 Y HN 0.015 nan 8.280 nan 0.000 0.505 88 L N 0.572 121.694 121.223 -0.169 0.000 2.083 88 L HA -0.170 4.170 4.340 0.000 0.000 0.209 88 L C 2.484 179.220 176.870 -0.225 0.000 1.083 88 L CA 1.666 56.354 54.840 -0.252 0.000 0.752 88 L CB -0.658 41.284 42.059 -0.195 0.000 0.899 88 L HN 0.142 nan 8.230 nan 0.000 0.433 89 R N -1.344 119.058 120.500 -0.163 0.000 2.081 89 R HA -0.169 4.171 4.340 0.000 0.000 0.235 89 R C 2.250 178.486 176.300 -0.106 0.000 1.131 89 R CA 1.647 57.672 56.100 -0.124 0.000 0.960 89 R CB -0.292 29.955 30.300 -0.088 0.000 0.856 89 R HN 0.515 nan 8.270 nan 0.000 0.436 90 Q N -0.131 119.594 119.800 -0.124 0.000 2.046 90 Q HA -0.161 4.179 4.340 0.000 0.000 0.200 90 Q C 2.205 178.131 176.000 -0.124 0.000 0.975 90 Q CA 1.065 56.807 55.803 -0.101 0.000 0.836 90 Q CB 0.087 28.767 28.738 -0.097 0.000 0.896 90 Q HN 0.269 nan 8.270 nan 0.000 0.428 91 Q N -0.185 119.444 119.800 -0.284 0.000 2.124 91 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 91 Q C 2.212 178.171 176.000 -0.068 0.000 0.977 91 Q CA 0.991 56.644 55.803 -0.251 0.000 0.850 91 Q CB -0.551 27.905 28.738 -0.471 0.000 0.901 91 Q HN 0.440 nan 8.270 nan 0.000 0.429 92 C N 0.875 120.125 119.300 -0.083 0.000 2.446 92 C HA -0.085 4.375 4.460 0.000 0.000 0.277 92 C C 2.552 177.572 174.990 0.050 0.000 1.275 92 C CA 0.591 59.606 59.018 -0.005 0.000 1.727 92 C CB -1.228 26.485 27.740 -0.044 0.000 2.010 92 C HN 0.612 nan 8.230 nan 0.000 0.486 93 N N -0.873 117.846 118.700 0.032 0.000 2.120 93 N HA -0.197 4.543 4.740 0.000 0.000 0.188 93 N C 1.801 177.365 175.510 0.091 0.000 1.024 93 N CA 1.353 54.432 53.050 0.048 0.000 0.852 93 N CB -0.256 38.248 38.487 0.029 0.000 1.003 93 N HN 0.671 nan 8.380 nan 0.000 0.424 94 Y N 1.277 121.570 120.300 -0.012 0.000 2.181 94 Y HA -0.167 4.383 4.550 0.000 0.000 0.288 94 Y C 2.865 178.815 175.900 0.084 0.000 1.146 94 Y CA 1.690 59.800 58.100 0.018 0.000 1.164 94 Y CB -0.588 37.879 38.460 0.012 0.000 0.982 94 Y HN -0.018 nan 8.280 nan 0.000 0.515 95 S N -1.016 114.827 115.700 0.238 0.000 2.370 95 S HA -0.206 4.264 4.470 0.000 0.000 0.226 95 S C 2.251 176.927 174.600 0.126 0.000 1.033 95 S CA 1.697 60.032 58.200 0.225 0.000 1.011 95 S CB -0.578 62.709 63.200 0.146 0.000 0.852 95 S HN 0.585 nan 8.310 nan 0.000 0.457 96 S N 1.284 117.019 115.700 0.058 0.000 2.355 96 S HA 0.079 4.549 4.470 0.000 0.000 0.222 96 S C 1.812 176.389 174.600 -0.038 0.000 1.031 96 S CA 1.176 59.385 58.200 0.015 0.000 0.993 96 S CB -0.441 62.768 63.200 0.015 0.000 0.859 96 S HN 0.436 nan 8.310 nan 0.000 0.453 97 L N 0.910 122.087 121.223 -0.077 0.000 2.017 97 L HA -0.083 4.257 4.340 0.000 0.000 0.208 97 L C 2.279 179.004 176.870 -0.241 0.000 1.073 97 L CA 1.044 55.803 54.840 -0.136 0.000 0.745 97 L CB -0.635 41.349 42.059 -0.126 0.000 0.894 97 L HN 0.214 nan 8.230 nan 0.000 0.432 98 V N -1.608 118.061 119.914 -0.407 0.000 2.446 98 V HA -0.131 3.989 4.120 0.000 0.000 0.244 98 V C 1.590 177.262 176.094 -0.704 0.000 1.039 98 V CA 1.463 63.361 62.300 -0.671 0.000 1.045 98 V CB -0.271 30.861 31.823 -1.151 0.000 0.681 98 V HN 0.251 nan 8.190 nan 0.000 0.459 99 F N -0.649 119.195 119.950 -0.177 0.000 2.682 99 F HA 0.360 4.887 4.527 0.000 0.000 0.308 99 F C 1.227 176.980 175.800 -0.079 0.000 1.093 99 F CA 0.008 57.946 58.000 -0.104 0.000 1.244 99 F CB -0.514 38.440 39.000 -0.076 0.000 1.052 99 F HN 0.159 nan 8.300 nan 0.000 0.573 100 N N 1.696 120.418 118.700 0.036 0.000 2.721 100 N HA -0.260 4.480 4.740 0.000 0.000 0.249 100 N C 0.097 175.625 175.510 0.029 0.000 1.072 100 N CA 0.104 53.161 53.050 0.011 0.000 0.710 100 N CB -0.326 38.157 38.487 -0.006 0.000 0.993 100 N HN 0.365 nan 8.380 nan 0.000 0.547 101 R N 1.046 121.580 120.500 0.057 0.000 2.686 101 R HA 0.310 4.650 4.340 0.000 0.000 0.286 101 R C -0.960 175.329 176.300 -0.018 0.000 0.969 101 R CA -0.666 55.445 56.100 0.018 0.000 0.898 101 R CB 1.030 31.354 30.300 0.040 0.000 1.183 101 R HN 0.044 nan 8.270 nan 0.000 0.456 102 K N 3.450 123.790 120.400 -0.101 0.000 2.297 102 K HA 0.117 4.437 4.320 0.000 0.000 0.286 102 K C -0.254 176.307 176.600 -0.065 0.000 1.053 102 K CA -0.545 55.617 56.287 -0.207 0.000 0.940 102 K CB 0.848 33.001 32.500 -0.578 0.000 1.019 102 K HN 0.325 nan 8.250 nan 0.000 0.475 103 L N 3.394 124.673 121.223 0.093 0.000 2.559 103 L HA 0.021 4.361 4.340 0.000 0.000 0.274 103 L C -0.153 176.786 176.870 0.115 0.000 1.205 103 L CA 0.612 55.504 54.840 0.087 0.000 0.907 103 L CB 0.115 42.216 42.059 0.070 0.000 1.153 103 L HN 0.741 nan 8.230 nan 0.000 0.490 104 A N 4.741 127.557 122.820 -0.006 0.000 2.407 104 A HA 0.322 4.642 4.320 0.000 0.000 0.248 104 A C 1.240 178.745 177.584 -0.131 0.000 1.082 104 A CA -0.066 51.931 52.037 -0.067 0.000 0.785 104 A CB 0.444 19.377 19.000 -0.112 0.000 1.020 104 A HN 0.785 nan 8.150 nan 0.000 0.489 105 V N 1.782 121.566 119.914 -0.218 0.000 2.407 105 V HA -0.220 3.900 4.120 0.000 0.000 0.248 105 V C 2.433 178.336 176.094 -0.317 0.000 1.055 105 V CA 2.504 64.647 62.300 -0.263 0.000 1.049 105 V CB -1.026 30.615 31.823 -0.304 0.000 0.662 105 V HN 1.098 nan 8.190 nan 0.000 0.455 106 E N 0.524 120.481 120.200 -0.405 0.000 2.118 106 E HA -0.274 4.076 4.350 0.000 0.000 0.195 106 E C 2.305 178.571 176.600 -0.557 0.000 0.992 106 E CA 1.639 57.761 56.400 -0.463 0.000 0.804 106 E CB -0.153 29.330 29.700 -0.362 0.000 0.741 106 E HN 0.508 nan 8.360 nan 0.000 0.458 107 R N -0.301 120.027 120.500 -0.287 0.000 2.073 107 R HA 0.021 4.361 4.340 0.000 0.000 0.229 107 R C 2.186 178.420 176.300 -0.110 0.000 1.120 107 R CA 1.275 57.296 56.100 -0.132 0.000 0.967 107 R CB -0.378 29.888 30.300 -0.058 0.000 0.862 107 R HN 0.225 nan 8.270 nan 0.000 0.436 108 A N 0.096 122.831 122.820 -0.141 0.000 1.908 108 A HA -0.093 4.227 4.320 0.000 0.000 0.218 108 A C 2.326 179.851 177.584 -0.099 0.000 1.181 108 A CA 1.814 53.778 52.037 -0.123 0.000 0.627 108 A CB -1.404 17.505 19.000 -0.152 0.000 0.818 108 A HN 0.572 nan 8.150 nan 0.000 0.445 109 G N -1.272 107.438 108.800 -0.150 0.000 2.421 109 G HA2 -0.257 3.703 3.960 0.000 0.000 0.216 109 G HA3 -0.257 3.703 3.960 0.000 0.000 0.216 109 G C 1.465 176.375 174.900 0.017 0.000 1.171 109 G CA 1.150 46.196 45.100 -0.089 0.000 0.775 109 G HN 0.618 nan 8.290 nan 0.000 0.543 110 H N 0.549 119.622 119.070 0.006 0.000 2.352 110 H HA 0.001 4.557 4.556 0.000 0.000 0.299 110 H C 2.733 178.087 175.328 0.044 0.000 1.097 110 H CA 1.061 57.121 56.048 0.020 0.000 1.311 110 H CB -0.561 29.200 29.762 -0.002 0.000 1.377 110 H HN 0.280 nan 8.280 nan 0.000 0.504 111 L N -0.184 121.141 121.223 0.169 0.000 2.056 111 L HA -0.148 4.192 4.340 0.000 0.000 0.207 111 L C 2.644 179.637 176.870 0.205 0.000 1.078 111 L CA 0.676 55.627 54.840 0.184 0.000 0.749 111 L CB -0.428 41.716 42.059 0.141 0.000 0.901 111 L HN 0.157 nan 8.230 nan 0.000 0.433 112 L N -0.912 120.384 121.223 0.122 0.000 2.017 112 L HA -0.286 4.054 4.340 0.000 0.000 0.208 112 L C 2.948 179.923 176.870 0.175 0.000 1.073 112 L CA 1.295 56.148 54.840 0.022 0.000 0.745 112 L CB -0.598 41.352 42.059 -0.182 0.000 0.894 112 L HN 0.508 nan 8.230 nan 0.000 0.432 113 C N 0.714 120.156 119.300 0.235 0.000 2.393 113 C HA -0.230 4.231 4.460 0.000 0.000 0.276 113 C C 2.452 177.529 174.990 0.146 0.000 1.215 113 C CA 1.581 60.735 59.018 0.226 0.000 1.743 113 C CB -0.784 27.061 27.740 0.174 0.000 2.044 113 C HN 0.551 nan 8.230 nan 0.000 0.464 114 D N 0.155 120.619 120.400 0.106 0.000 2.178 114 D HA -0.127 4.513 4.640 0.000 0.000 0.201 114 D C 2.245 178.564 176.300 0.030 0.000 0.980 114 D CA 1.120 55.157 54.000 0.061 0.000 0.842 114 D CB -0.537 40.295 40.800 0.054 0.000 0.948 114 D HN 0.644 nan 8.370 nan 0.000 0.472 115 K N 0.412 120.805 120.400 -0.012 0.000 2.097 115 K HA -0.021 4.299 4.320 0.000 0.000 0.205 115 K C 1.969 178.614 176.600 0.075 0.000 1.050 115 K CA 0.947 57.166 56.287 -0.113 0.000 0.938 115 K CB 0.059 32.294 32.500 -0.441 0.000 0.718 115 K HN 0.028 nan 8.250 nan 0.000 0.442 116 A N 1.116 124.036 122.820 0.165 0.000 1.930 116 A HA -0.178 4.142 4.320 0.000 0.000 0.217 116 A C 2.085 179.774 177.584 0.174 0.000 1.175 116 A CA 1.130 53.355 52.037 0.314 0.000 0.627 116 A CB -0.492 18.724 19.000 0.361 0.000 0.815 116 A HN 0.331 nan 8.150 nan 0.000 0.443 117 Q N 0.420 120.277 119.800 0.095 0.000 2.096 117 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 117 Q C 1.852 177.861 176.000 0.015 0.000 0.982 117 Q CA 2.063 57.888 55.803 0.036 0.000 0.850 117 Q CB -0.251 28.503 28.738 0.026 0.000 0.901 117 Q HN 0.713 nan 8.270 nan 0.000 0.422 118 K N 0.197 120.611 120.400 0.023 0.000 2.160 118 K HA -0.100 4.220 4.320 0.000 0.000 0.206 118 K C 1.712 178.298 176.600 -0.022 0.000 1.047 118 K CA 1.330 57.617 56.287 -0.001 0.000 0.930 118 K CB -0.106 32.392 32.500 -0.003 0.000 0.720 118 K HN 0.299 nan 8.250 nan 0.000 0.450 119 N N 0.249 118.938 118.700 -0.018 0.000 2.521 119 N HA -0.063 4.677 4.740 0.000 0.000 0.188 119 N C 0.987 176.440 175.510 -0.096 0.000 1.146 119 N CA 1.207 54.202 53.050 -0.092 0.000 0.893 119 N CB 0.366 38.733 38.487 -0.200 0.000 0.975 119 N HN 0.343 nan 8.380 nan 0.000 0.451 120 T N -3.456 111.055 114.554 -0.071 0.000 3.044 120 T HA 0.106 4.456 4.350 0.000 0.000 0.260 120 T C 1.288 175.915 174.700 -0.121 0.000 1.019 120 T CA -0.144 61.895 62.100 -0.100 0.000 0.921 120 T CB 0.611 69.421 68.868 -0.096 0.000 1.053 120 T HN 0.006 nan 8.240 nan 0.000 0.533 121 Q N 0.280 120.028 119.800 -0.086 0.000 2.214 121 Q HA 0.418 4.758 4.340 0.000 0.000 0.229 121 Q C -0.294 175.681 176.000 -0.042 0.000 0.835 121 Q CA -0.148 55.607 55.803 -0.080 0.000 0.953 121 Q CB 0.903 29.609 28.738 -0.052 0.000 1.131 121 Q HN 0.348 nan 8.270 nan 0.000 0.501 122 S N 0.090 115.771 115.700 -0.031 0.000 2.537 122 S HA 0.298 4.768 4.470 0.000 0.000 0.301 122 S C -1.285 173.333 174.600 0.030 0.000 1.092 122 S CA -0.633 57.573 58.200 0.009 0.000 1.048 122 S CB 0.850 64.048 63.200 -0.003 0.000 1.053 122 S HN 0.334 nan 8.310 nan 0.000 0.501 123 Y N 1.812 122.082 120.300 -0.050 0.000 2.397 123 Y HA 0.459 5.009 4.550 0.000 0.000 0.335 123 Y C 1.254 177.128 175.900 -0.044 0.000 1.213 123 Y CA 1.219 59.291 58.100 -0.045 0.000 1.391 123 Y CB 0.193 38.634 38.460 -0.032 0.000 1.293 123 Y HN 0.887 nan 8.280 nan 0.000 0.557 124 G N 2.510 110.756 108.800 -0.922 0.000 2.363 124 G HA2 -0.288 3.673 3.960 0.000 0.000 0.238 124 G HA3 -0.288 3.673 3.960 0.000 0.000 0.238 124 G C 0.705 175.389 174.900 -0.360 0.000 1.062 124 G CA 0.190 44.821 45.100 -0.782 0.000 0.629 124 G HN 1.308 nan 8.290 nan 0.000 0.514 125 G N 0.136 108.784 108.800 -0.253 0.000 2.583 125 G HA2 0.641 4.601 3.960 0.000 0.000 0.275 125 G HA3 0.641 4.601 3.960 0.000 0.000 0.275 125 G C 0.166 174.957 174.900 -0.181 0.000 1.342 125 G CA 0.517 45.500 45.100 -0.194 0.000 1.030 125 G HN 1.503 nan 8.290 nan 0.000 0.520 126 R N -1.328 119.055 120.500 -0.194 0.000 2.629 126 R HA 0.478 4.818 4.340 0.000 0.000 0.266 126 R C -3.301 172.860 176.300 -0.232 0.000 1.051 126 R CA -1.427 54.571 56.100 -0.170 0.000 0.895 126 R CB 1.222 31.439 30.300 -0.139 0.000 1.246 126 R HN 0.283 nan 8.270 nan 0.000 0.459 127 P HA 0.068 nan 4.420 nan 0.000 0.273 127 P C -1.101 176.087 177.300 -0.187 0.000 1.250 127 P CA -0.206 62.800 63.100 -0.157 0.000 0.793 127 P CB 0.234 31.895 31.700 -0.065 0.000 1.011 128 Y N -0.499 119.815 120.300 0.023 0.000 2.336 128 Y HA 0.423 4.973 4.550 0.000 0.000 0.331 128 Y C 1.690 177.622 175.900 0.053 0.000 1.211 128 Y CA 0.577 58.711 58.100 0.056 0.000 1.346 128 Y CB 0.336 38.873 38.460 0.130 0.000 1.271 128 Y HN 0.378 nan 8.280 nan 0.000 0.538 129 G N 1.786 110.708 108.800 0.204 0.000 4.804 129 G HA2 0.454 4.414 3.960 0.000 0.000 0.310 129 G HA3 0.454 4.414 3.960 0.000 0.000 0.310 129 G C -1.476 173.508 174.900 0.141 0.000 1.389 129 G CA -0.165 45.015 45.100 0.134 0.000 1.106 129 G HN 0.501 nan 8.290 nan 0.000 0.595 130 V N -0.274 119.752 119.914 0.186 0.000 3.048 130 V HA 0.891 5.011 4.120 0.000 0.000 0.303 130 V C -0.165 176.064 176.094 0.224 0.000 1.214 130 V CA -0.166 62.235 62.300 0.169 0.000 0.984 130 V CB 2.233 34.147 31.823 0.152 0.000 1.054 130 V HN 0.491 nan 8.190 nan 0.000 0.430 131 G N 4.207 113.114 108.800 0.178 0.000 2.454 131 G HA2 0.795 4.755 3.960 0.000 0.000 0.329 131 G HA3 0.795 4.755 3.960 0.000 0.000 0.329 131 G C -1.659 173.375 174.900 0.225 0.000 1.177 131 G CA -0.731 44.497 45.100 0.213 0.000 0.951 131 G HN 0.841 nan 8.290 nan 0.000 0.485 132 L N 0.267 121.662 121.223 0.287 0.000 2.445 132 L HA 0.494 4.834 4.340 0.000 0.000 0.262 132 L C -0.765 176.182 176.870 0.128 0.000 0.974 132 L CA -0.721 54.209 54.840 0.150 0.000 0.822 132 L CB 2.527 44.607 42.059 0.035 0.000 1.339 132 L HN 0.220 nan 8.230 nan 0.000 0.409 133 L N 3.832 125.100 121.223 0.075 0.000 2.298 133 L HA 0.570 4.910 4.340 0.000 0.000 0.284 133 L C -0.908 175.990 176.870 0.046 0.000 1.013 133 L CA -0.455 54.426 54.840 0.068 0.000 0.824 133 L CB 1.842 43.939 42.059 0.064 0.000 1.221 133 L HN 0.451 nan 8.230 nan 0.000 0.418 134 I N 5.032 125.622 120.570 0.033 0.000 2.378 134 I HA 0.439 4.609 4.170 0.000 0.000 0.291 134 I C 0.023 176.164 176.117 0.040 0.000 0.992 134 I CA -0.275 61.025 61.300 -0.000 0.000 1.154 134 I CB 1.624 39.592 38.000 -0.053 0.000 1.315 134 I HN 0.440 nan 8.210 nan 0.000 0.448 135 I N 2.400 123.014 120.570 0.072 0.000 2.740 135 I HA 1.077 5.247 4.170 0.000 0.000 0.303 135 I C -0.037 176.155 176.117 0.125 0.000 1.044 135 I CA -0.463 60.916 61.300 0.132 0.000 1.064 135 I CB 2.247 40.357 38.000 0.183 0.000 1.249 135 I HN 0.621 nan 8.210 nan 0.000 0.433 136 G N 2.420 111.323 108.800 0.171 0.000 2.506 136 G HA2 0.479 4.439 3.960 0.000 0.000 0.292 136 G HA3 0.479 4.439 3.960 0.000 0.000 0.292 136 G C -2.640 172.436 174.900 0.293 0.000 1.425 136 G CA -0.599 44.604 45.100 0.173 0.000 0.788 136 G HN 0.717 nan 8.290 nan 0.000 0.490 137 Y N 1.804 122.215 120.300 0.186 0.000 2.333 137 Y HA 0.494 5.044 4.550 0.000 0.000 0.324 137 Y C -0.600 175.422 175.900 0.202 0.000 1.033 137 Y CA -0.744 57.455 58.100 0.165 0.000 1.224 137 Y CB 1.224 39.734 38.460 0.083 0.000 1.120 137 Y HN 0.870 nan 8.280 nan 0.000 0.457 138 D N 2.035 122.386 120.400 -0.082 0.000 2.658 138 D HA 0.285 4.925 4.640 0.000 0.000 0.243 138 D C 0.480 176.664 176.300 -0.193 0.000 1.159 138 D CA -0.503 53.471 54.000 -0.044 0.000 1.084 138 D CB 0.703 41.523 40.800 0.034 0.000 1.227 138 D HN 0.304 nan 8.370 nan 0.000 0.636 139 K N -0.953 119.386 120.400 -0.102 0.000 2.362 139 K HA 0.007 4.327 4.320 0.000 0.000 0.200 139 K C 1.080 177.622 176.600 -0.096 0.000 1.046 139 K CA 1.158 57.390 56.287 -0.092 0.000 0.952 139 K CB -0.072 32.395 32.500 -0.055 0.000 0.753 139 K HN 0.434 nan 8.250 nan 0.000 0.466 140 S N -0.878 114.783 115.700 -0.065 0.000 2.575 140 S HA 0.366 4.837 4.470 0.000 0.000 0.237 140 S C 0.704 175.220 174.600 -0.140 0.000 0.975 140 S CA -0.201 57.983 58.200 -0.027 0.000 0.960 140 S CB 0.631 63.882 63.200 0.085 0.000 0.822 140 S HN 0.402 nan 8.310 nan 0.000 0.472 141 G N 1.251 109.814 108.800 -0.395 0.000 2.445 141 G HA2 0.250 4.210 3.960 0.000 0.000 0.212 141 G HA3 0.250 4.210 3.960 0.000 0.000 0.212 141 G C -0.153 174.339 174.900 -0.680 0.000 1.217 141 G CA -0.466 44.251 45.100 -0.639 0.000 1.002 141 G HN 1.303 nan 8.290 nan 0.000 0.574 142 A N 0.297 122.905 122.820 -0.354 0.000 2.316 142 A HA 0.780 5.100 4.320 0.000 0.000 0.284 142 A C -0.034 177.282 177.584 -0.446 0.000 1.115 142 A CA 0.058 52.024 52.037 -0.118 0.000 0.812 142 A CB 0.482 19.548 19.000 0.110 0.000 1.064 142 A HN 1.089 nan 8.150 nan 0.000 0.489 143 H N 0.335 119.444 119.070 0.066 0.000 2.996 143 H HA 0.566 5.123 4.556 0.000 0.000 0.368 143 H C -1.789 173.567 175.328 0.046 0.000 1.185 143 H CA -0.551 55.515 56.048 0.029 0.000 1.160 143 H CB 1.803 31.556 29.762 -0.016 0.000 1.820 143 H HN 0.585 nan 8.280 nan 0.000 0.547 144 L N 2.649 123.967 121.223 0.160 0.000 2.436 144 L HA 0.492 4.832 4.340 0.000 0.000 0.268 144 L C -1.952 174.964 176.870 0.077 0.000 0.974 144 L CA -0.524 54.381 54.840 0.107 0.000 0.826 144 L CB 1.580 43.697 42.059 0.097 0.000 1.291 144 L HN 0.363 nan 8.230 nan 0.000 0.406 145 L N 3.695 124.953 121.223 0.058 0.000 2.401 145 L HA 0.601 4.941 4.340 0.000 0.000 0.266 145 L C -0.614 176.295 176.870 0.065 0.000 0.991 145 L CA -0.245 54.621 54.840 0.043 0.000 0.818 145 L CB 2.085 44.152 42.059 0.013 0.000 1.321 145 L HN 0.690 nan 8.230 nan 0.000 0.413 146 E N 2.366 122.611 120.200 0.074 0.000 2.158 146 E HA 0.358 4.708 4.350 0.000 0.000 0.271 146 E C -1.802 174.881 176.600 0.138 0.000 0.911 146 E CA -0.581 55.876 56.400 0.095 0.000 0.767 146 E CB 1.276 31.015 29.700 0.064 0.000 1.120 146 E HN 0.414 nan 8.360 nan 0.000 0.405 147 F N 4.176 124.125 119.950 -0.002 0.000 2.458 147 F HA 0.406 4.933 4.527 0.000 0.000 0.336 147 F C -0.941 174.862 175.800 0.004 0.000 1.114 147 F CA -0.508 57.489 58.000 -0.005 0.000 0.987 147 F CB 1.330 40.317 39.000 -0.021 0.000 1.130 147 F HN 0.313 nan 8.300 nan 0.000 0.458 148 Q N 6.767 126.144 119.800 -0.705 0.000 2.353 148 Q HA 0.305 4.645 4.340 0.000 0.000 0.268 148 Q C -2.173 173.231 176.000 -0.992 0.000 1.045 148 Q CA -2.129 53.310 55.803 -0.607 0.000 0.811 148 Q CB 1.913 30.487 28.738 -0.274 0.000 1.305 148 Q HN 0.433 nan 8.270 nan 0.000 0.447 149 P HA -0.193 nan 4.420 nan 0.000 0.221 149 P C 1.005 178.182 177.300 -0.205 0.000 1.141 149 P CA 1.498 64.403 63.100 -0.324 0.000 0.794 149 P CB 0.294 31.962 31.700 -0.053 0.000 0.764 150 S N -2.401 113.164 115.700 -0.225 0.000 2.515 150 S HA 0.111 4.581 4.470 0.000 0.000 0.231 150 S C 1.768 176.297 174.600 -0.119 0.000 0.987 150 S CA 0.818 58.934 58.200 -0.139 0.000 0.936 150 S CB -1.082 62.045 63.200 -0.121 0.000 0.766 150 S HN 0.304 nan 8.310 nan 0.000 0.528 151 G N 1.122 109.804 108.800 -0.196 0.000 2.179 151 G HA2 -0.198 3.762 3.960 0.000 0.000 0.220 151 G HA3 -0.198 3.762 3.960 0.000 0.000 0.220 151 G C -0.285 174.579 174.900 -0.060 0.000 0.990 151 G CA -0.295 44.759 45.100 -0.075 0.000 0.646 151 G HN 0.467 nan 8.290 nan 0.000 0.517 152 N N 0.857 119.481 118.700 -0.126 0.000 2.401 152 N HA 0.429 5.169 4.740 0.000 0.000 0.255 152 N C -0.263 175.222 175.510 -0.043 0.000 1.110 152 N CA 0.274 53.287 53.050 -0.062 0.000 0.949 152 N CB 1.842 40.289 38.487 -0.067 0.000 1.110 152 N HN 0.145 nan 8.380 nan 0.000 0.490 153 V N 2.470 122.411 119.914 0.045 0.000 2.448 153 V HA 0.413 4.533 4.120 0.000 0.000 0.295 153 V C 0.172 176.299 176.094 0.054 0.000 1.025 153 V CA -0.489 61.864 62.300 0.088 0.000 0.859 153 V CB 1.854 33.770 31.823 0.154 0.000 0.988 153 V HN 0.536 nan 8.190 nan 0.000 0.431 154 T N 3.724 118.303 114.554 0.041 0.000 2.863 154 T HA 0.430 4.781 4.350 0.000 0.000 0.285 154 T C -0.545 174.164 174.700 0.015 0.000 1.009 154 T CA -0.540 61.574 62.100 0.023 0.000 0.989 154 T CB 2.028 70.907 68.868 0.018 0.000 1.004 154 T HN 0.762 nan 8.240 nan 0.000 0.455 155 E N 2.655 122.853 120.200 -0.005 0.000 2.200 155 E HA 0.572 4.923 4.350 0.000 0.000 0.283 155 E C -1.047 175.524 176.600 -0.049 0.000 1.015 155 E CA -0.444 55.947 56.400 -0.016 0.000 0.819 155 E CB 0.439 30.126 29.700 -0.022 0.000 1.081 155 E HN 0.446 nan 8.360 nan 0.000 0.397 156 L N 3.217 124.418 121.223 -0.036 0.000 2.277 156 L HA 0.349 4.689 4.340 0.000 0.000 0.254 156 L C -0.189 176.663 176.870 -0.032 0.000 1.044 156 L CA -0.953 53.860 54.840 -0.046 0.000 0.842 156 L CB 0.695 42.785 42.059 0.050 0.000 1.422 156 L HN 0.600 nan 8.230 nan 0.000 0.422 157 Y N -0.052 120.333 120.300 0.142 0.000 2.436 157 Y HA 0.424 4.974 4.550 0.000 0.000 0.288 157 Y C 1.091 177.151 175.900 0.267 0.000 1.112 157 Y CA 0.246 58.479 58.100 0.221 0.000 1.220 157 Y CB 0.613 39.215 38.460 0.236 0.000 1.073 157 Y HN 0.581 nan 8.280 nan 0.000 0.552 158 G N -1.875 107.136 108.800 0.353 0.000 2.601 158 G HA2 0.485 4.445 3.960 0.000 0.000 0.291 158 G HA3 0.485 4.445 3.960 0.000 0.000 0.291 158 G C -1.257 173.728 174.900 0.143 0.000 1.456 158 G CA -0.059 45.143 45.100 0.170 0.000 0.804 158 G HN -0.077 nan 8.290 nan 0.000 0.499 159 T N -1.795 112.807 114.554 0.080 0.000 2.648 159 T HA 0.820 5.170 4.350 0.000 0.000 0.300 159 T C -1.651 173.084 174.700 0.058 0.000 1.751 159 T CA 0.756 62.904 62.100 0.081 0.000 0.959 159 T CB 0.984 69.898 68.868 0.077 0.000 1.888 159 T HN 2.448 nan 8.240 nan 0.000 0.480 160 A N 0.904 123.759 122.820 0.058 0.000 2.605 160 A HA 0.837 5.157 4.320 0.000 0.000 0.294 160 A C -1.494 176.119 177.584 0.048 0.000 1.062 160 A CA -0.572 51.494 52.037 0.048 0.000 0.682 160 A CB 0.944 19.973 19.000 0.048 0.000 1.278 160 A HN 1.384 nan 8.150 nan 0.000 0.410 161 I N -1.579 119.018 120.570 0.045 0.000 3.095 161 I HA 0.966 5.136 4.170 0.000 0.000 0.310 161 I C 0.285 176.427 176.117 0.042 0.000 1.196 161 I CA -0.454 60.873 61.300 0.045 0.000 0.985 161 I CB 2.072 40.103 38.000 0.050 0.000 1.250 161 I HN 2.190 nan 8.210 nan 0.000 0.446 162 G N 1.682 110.505 108.800 0.040 0.000 2.525 162 G HA2 0.371 4.331 3.960 0.000 0.000 0.685 162 G HA3 0.371 4.331 3.960 0.000 0.000 0.685 162 G C -0.490 174.430 174.900 0.033 0.000 1.290 162 G CA -0.410 44.712 45.100 0.038 0.000 0.915 162 G HN 1.580 nan 8.290 nan 0.000 0.548 163 A N -0.088 122.750 122.820 0.031 0.000 2.546 163 A HA 0.601 4.921 4.320 0.000 0.000 0.243 163 A C 1.549 179.149 177.584 0.028 0.000 1.063 163 A CA 1.589 53.642 52.037 0.028 0.000 0.757 163 A CB -0.359 18.655 19.000 0.025 0.000 0.991 163 A HN 2.043 nan 8.150 nan 0.000 0.503 164 R N 0.758 121.274 120.500 0.028 0.000 3.953 164 R HA -0.242 4.098 4.340 0.000 0.000 0.340 164 R C 1.512 177.831 176.300 0.032 0.000 1.195 164 R CA 1.040 57.157 56.100 0.028 0.000 0.929 164 R CB -2.687 27.627 30.300 0.025 0.000 1.402 164 R HN 1.103 nan 8.270 nan 0.000 0.540 165 S N 0.127 115.848 115.700 0.035 0.000 2.402 165 S HA -0.313 4.157 4.470 0.000 0.000 0.233 165 S C 1.739 176.367 174.600 0.047 0.000 1.030 165 S CA 1.431 59.655 58.200 0.040 0.000 1.003 165 S CB -0.117 63.107 63.200 0.040 0.000 0.813 165 S HN 0.413 nan 8.310 nan 0.000 0.477 166 Q N 2.103 121.930 119.800 0.045 0.000 2.248 166 Q HA -0.007 4.333 4.340 0.000 0.000 0.208 166 Q C 1.945 177.982 176.000 0.061 0.000 0.984 166 Q CA 1.755 57.589 55.803 0.051 0.000 0.875 166 Q CB -1.235 27.529 28.738 0.043 0.000 0.910 166 Q HN 0.680 nan 8.270 nan 0.000 0.433 167 G N -0.408 108.426 108.800 0.057 0.000 2.434 167 G HA2 -0.185 3.775 3.960 0.000 0.000 0.214 167 G HA3 -0.185 3.775 3.960 0.000 0.000 0.214 167 G C 1.440 176.399 174.900 0.099 0.000 1.202 167 G CA 0.915 46.055 45.100 0.067 0.000 0.788 167 G HN 0.513 nan 8.290 nan 0.000 0.539 168 A N 0.495 123.367 122.820 0.088 0.000 1.933 168 A HA -0.027 4.293 4.320 0.000 0.000 0.218 168 A C 2.218 179.900 177.584 0.163 0.000 1.175 168 A CA 2.167 54.278 52.037 0.123 0.000 0.628 168 A CB -0.430 18.611 19.000 0.067 0.000 0.814 168 A HN 0.400 nan 8.150 nan 0.000 0.444 169 K N -0.936 119.533 120.400 0.115 0.000 2.152 169 K HA -0.131 4.189 4.320 0.000 0.000 0.206 169 K C 1.853 178.526 176.600 0.121 0.000 1.048 169 K CA 1.820 58.174 56.287 0.112 0.000 0.933 169 K CB -0.168 32.382 32.500 0.083 0.000 0.721 169 K HN 0.526 nan 8.250 nan 0.000 0.447 170 T N -0.503 114.123 114.554 0.121 0.000 2.851 170 T HA -0.118 4.232 4.350 0.000 0.000 0.262 170 T C 1.348 176.125 174.700 0.128 0.000 1.043 170 T CA 0.944 63.108 62.100 0.106 0.000 1.140 170 T CB -0.389 68.533 68.868 0.091 0.000 0.872 170 T HN 0.325 nan 8.240 nan 0.000 0.446 171 Y N 2.152 122.492 120.300 0.066 0.000 2.128 171 Y HA -0.125 4.425 4.550 0.000 0.000 0.284 171 Y C 1.955 177.933 175.900 0.130 0.000 1.154 171 Y CA 1.214 59.360 58.100 0.078 0.000 1.149 171 Y CB -0.590 37.907 38.460 0.062 0.000 0.976 171 Y HN 0.094 nan 8.280 nan 0.000 0.505 172 L N 0.147 121.481 121.223 0.185 0.000 2.017 172 L HA -0.238 4.102 4.340 0.000 0.000 0.208 172 L C 2.548 179.527 176.870 0.182 0.000 1.073 172 L CA 1.982 56.979 54.840 0.263 0.000 0.745 172 L CB -0.660 41.568 42.059 0.282 0.000 0.894 172 L HN 0.283 nan 8.230 nan 0.000 0.432 173 E N -0.444 119.821 120.200 0.107 0.000 2.267 173 E HA -0.230 4.120 4.350 0.000 0.000 0.197 173 E C 2.356 178.934 176.600 -0.036 0.000 0.998 173 E CA 0.733 57.163 56.400 0.050 0.000 0.830 173 E CB 0.205 29.939 29.700 0.057 0.000 0.751 173 E HN 0.206 nan 8.360 nan 0.000 0.491 174 R N -0.527 119.921 120.500 -0.086 0.000 2.064 174 R HA 0.024 4.364 4.340 0.000 0.000 0.221 174 R C 1.895 178.062 176.300 -0.220 0.000 1.136 174 R CA 1.388 57.406 56.100 -0.138 0.000 0.980 174 R CB -0.463 29.758 30.300 -0.131 0.000 0.876 174 R HN 0.089 nan 8.270 nan 0.000 0.437 175 T N 2.781 117.134 114.554 -0.334 0.000 3.163 175 T HA -0.073 4.277 4.350 0.000 0.000 0.260 175 T C 1.625 176.057 174.700 -0.447 0.000 1.156 175 T CA 0.172 62.071 62.100 -0.335 0.000 1.072 175 T CB -0.162 68.418 68.868 -0.479 0.000 0.937 175 T HN 0.037 nan 8.240 nan 0.000 0.528 176 L N 2.576 123.465 121.223 -0.557 0.000 1.976 176 L HA -0.229 4.111 4.340 0.000 0.000 0.223 176 L C 1.934 178.283 176.870 -0.867 0.000 1.081 176 L CA 1.993 56.227 54.840 -1.009 0.000 0.784 176 L CB -0.840 40.902 42.059 -0.528 0.000 0.896 176 L HN 0.180 nan 8.230 nan 0.000 0.438 177 D N -1.349 118.760 120.400 -0.485 0.000 2.203 177 D HA -0.198 4.442 4.640 0.000 0.000 0.199 177 D C 1.871 177.992 176.300 -0.298 0.000 0.997 177 D CA 1.966 55.761 54.000 -0.343 0.000 0.863 177 D CB -0.029 40.640 40.800 -0.218 0.000 0.928 177 D HN 0.531 nan 8.370 nan 0.000 0.458 178 T N 0.516 114.891 114.554 -0.298 0.000 2.814 178 T HA -0.060 4.290 4.350 0.000 0.000 0.254 178 T C 1.819 176.463 174.700 -0.093 0.000 1.037 178 T CA 0.779 62.786 62.100 -0.155 0.000 1.143 178 T CB -0.343 68.478 68.868 -0.078 0.000 0.866 178 T HN 0.251 nan 8.240 nan 0.000 0.431 179 F N 1.469 121.386 119.950 -0.055 0.000 2.259 179 F HA 0.218 4.745 4.527 0.000 0.000 0.298 179 F C 1.846 177.631 175.800 -0.025 0.000 1.088 179 F CA -0.193 57.795 58.000 -0.020 0.000 1.358 179 F CB -1.133 37.874 39.000 0.012 0.000 1.040 179 F HN 0.010 nan 8.300 nan 0.000 0.505 180 I N 1.036 121.471 120.570 -0.225 0.000 2.850 180 I HA -0.160 4.010 4.170 0.000 0.000 0.266 180 I C 1.415 177.519 176.117 -0.022 0.000 1.257 180 I CA 1.145 62.381 61.300 -0.107 0.000 1.465 180 I CB -0.846 36.903 38.000 -0.418 0.000 1.091 180 I HN 0.188 nan 8.210 nan 0.000 0.467 181 K N -0.368 120.019 120.400 -0.020 0.000 2.358 181 K HA 0.320 4.640 4.320 0.000 0.000 0.200 181 K C 0.538 177.167 176.600 0.048 0.000 1.030 181 K CA -0.041 56.249 56.287 0.004 0.000 1.097 181 K CB 0.443 32.925 32.500 -0.030 0.000 0.862 181 K HN 0.214 nan 8.250 nan 0.000 0.534 182 I N 3.267 123.890 120.570 0.088 0.000 2.382 182 I HA -0.009 4.161 4.170 0.000 0.000 0.297 182 I C -0.640 175.535 176.117 0.097 0.000 1.172 182 I CA 0.167 61.520 61.300 0.088 0.000 1.825 182 I CB -0.520 37.544 38.000 0.106 0.000 1.509 182 I HN -0.021 nan 8.210 nan 0.000 0.842 183 D N 3.378 123.830 120.400 0.088 0.000 2.210 183 D HA 0.319 4.959 4.640 0.000 0.000 0.249 183 D C 1.172 177.530 176.300 0.097 0.000 1.078 183 D CA 0.218 54.285 54.000 0.113 0.000 0.875 183 D CB 1.836 42.691 40.800 0.091 0.000 1.175 183 D HN 0.585 nan 8.370 nan 0.000 0.440 184 G N 2.679 111.565 108.800 0.144 0.000 2.189 184 G HA2 -0.331 3.629 3.960 0.000 0.000 0.267 184 G HA3 -0.331 3.629 3.960 0.000 0.000 0.267 184 G C 0.406 175.325 174.900 0.032 0.000 0.975 184 G CA 0.231 45.398 45.100 0.111 0.000 0.644 184 G HN 0.630 nan 8.290 nan 0.000 0.537 185 N N 0.516 119.203 118.700 -0.022 0.000 2.804 185 N HA 0.395 5.135 4.740 0.000 0.000 0.251 185 N C -0.715 174.698 175.510 -0.161 0.000 1.250 185 N CA -1.521 51.489 53.050 -0.066 0.000 0.820 185 N CB 1.461 39.939 38.487 -0.016 0.000 1.156 185 N HN 0.037 nan 8.380 nan 0.000 0.512 186 P HA -0.194 nan 4.420 nan 0.000 0.213 186 P C 0.421 177.642 177.300 -0.132 0.000 1.170 186 P CA 1.372 64.232 63.100 -0.399 0.000 0.902 186 P CB 0.347 31.818 31.700 -0.382 0.000 0.789 187 D N -0.329 120.051 120.400 -0.032 0.000 2.158 187 D HA -0.172 4.468 4.640 0.000 0.000 0.197 187 D C 2.032 178.391 176.300 0.097 0.000 0.995 187 D CA 1.020 55.084 54.000 0.107 0.000 0.846 187 D CB -0.390 40.459 40.800 0.081 0.000 0.941 187 D HN 0.272 nan 8.370 nan 0.000 0.456 188 E N 0.556 120.775 120.200 0.032 0.000 2.047 188 E HA -0.091 4.259 4.350 0.000 0.000 0.191 188 E C 2.434 179.058 176.600 0.040 0.000 0.987 188 E CA 0.050 56.477 56.400 0.044 0.000 0.799 188 E CB -0.413 29.308 29.700 0.036 0.000 0.752 188 E HN 0.317 nan 8.360 nan 0.000 0.449 189 L N 0.876 122.104 121.223 0.008 0.000 2.013 189 L HA -0.232 4.108 4.340 0.000 0.000 0.212 189 L C 2.503 179.347 176.870 -0.043 0.000 1.073 189 L CA 1.246 56.087 54.840 0.001 0.000 0.753 189 L CB -0.356 41.694 42.059 -0.015 0.000 0.890 189 L HN 0.158 nan 8.230 nan 0.000 0.432 190 I N -0.317 120.205 120.570 -0.081 0.000 2.163 190 I HA -0.381 3.789 4.170 0.000 0.000 0.243 190 I C 2.557 178.592 176.117 -0.136 0.000 1.085 190 I CA 1.495 62.682 61.300 -0.190 0.000 1.347 190 I CB -0.393 37.358 38.000 -0.415 0.000 1.044 190 I HN 0.273 nan 8.210 nan 0.000 0.408 191 K N 0.791 121.191 120.400 0.000 0.000 2.063 191 K HA -0.201 4.119 4.320 0.000 0.000 0.208 191 K C 2.240 178.854 176.600 0.024 0.000 1.048 191 K CA 1.620 57.943 56.287 0.061 0.000 0.928 191 K CB -0.264 32.305 32.500 0.114 0.000 0.713 191 K HN 0.353 nan 8.250 nan 0.000 0.442 192 A N 0.999 123.847 122.820 0.048 0.000 1.902 192 A HA -0.093 4.227 4.320 0.000 0.000 0.217 192 A C 2.396 179.999 177.584 0.032 0.000 1.181 192 A CA 1.911 54.017 52.037 0.115 0.000 0.623 192 A CB -1.071 18.023 19.000 0.157 0.000 0.818 192 A HN 0.442 nan 8.150 nan 0.000 0.443 193 G N -0.650 108.114 108.800 -0.061 0.000 2.418 193 G HA2 -0.098 3.862 3.960 0.000 0.000 0.217 193 G HA3 -0.098 3.862 3.960 0.000 0.000 0.217 193 G C 1.487 176.325 174.900 -0.104 0.000 1.158 193 G CA 1.240 46.280 45.100 -0.100 0.000 0.771 193 G HN 0.318 nan 8.290 nan 0.000 0.545 194 V N 0.495 120.344 119.914 -0.109 0.000 2.358 194 V HA -0.124 3.996 4.120 0.000 0.000 0.246 194 V C 2.550 178.559 176.094 -0.141 0.000 1.047 194 V CA 2.161 64.398 62.300 -0.105 0.000 1.035 194 V CB -0.275 31.506 31.823 -0.071 0.000 0.658 194 V HN 0.542 nan 8.190 nan 0.000 0.452 195 E N 0.362 120.453 120.200 -0.182 0.000 2.058 195 E HA -0.242 4.108 4.350 0.000 0.000 0.194 195 E C 2.229 178.480 176.600 -0.582 0.000 0.997 195 E CA 1.582 57.768 56.400 -0.357 0.000 0.801 195 E CB -0.319 29.147 29.700 -0.389 0.000 0.746 195 E HN 0.553 nan 8.360 nan 0.000 0.450 196 A N 1.206 123.715 122.820 -0.519 0.000 1.851 196 A HA -0.220 4.100 4.320 0.000 0.000 0.216 196 A C 2.332 179.822 177.584 -0.157 0.000 1.195 196 A CA 1.618 53.473 52.037 -0.304 0.000 0.622 196 A CB -0.872 18.167 19.000 0.065 0.000 0.831 196 A HN 0.499 nan 8.150 nan 0.000 0.444 197 I N 0.796 121.299 120.570 -0.111 0.000 2.361 197 I HA -0.223 3.947 4.170 0.000 0.000 0.251 197 I C 2.146 178.219 176.117 -0.072 0.000 1.133 197 I CA 1.702 62.962 61.300 -0.066 0.000 1.413 197 I CB -0.057 37.911 38.000 -0.054 0.000 1.073 197 I HN 0.451 nan 8.210 nan 0.000 0.424 198 S N -0.532 115.102 115.700 -0.110 0.000 2.603 198 S HA -0.116 4.354 4.470 0.000 0.000 0.229 198 S C 1.549 176.100 174.600 -0.082 0.000 0.972 198 S CA 0.286 58.432 58.200 -0.089 0.000 0.935 198 S CB 0.033 63.176 63.200 -0.095 0.000 0.769 198 S HN 0.446 nan 8.310 nan 0.000 0.536 199 Q N 1.041 120.787 119.800 -0.089 0.000 2.392 199 Q HA 0.332 4.672 4.340 0.000 0.000 0.203 199 Q C 1.109 177.105 176.000 -0.007 0.000 0.917 199 Q CA 0.346 56.121 55.803 -0.047 0.000 0.939 199 Q CB 0.122 28.838 28.738 -0.037 0.000 1.063 199 Q HN 0.502 nan 8.270 nan 0.000 0.516 200 S N -0.604 115.091 115.700 -0.008 0.000 2.568 200 S HA 0.313 4.783 4.470 0.000 0.000 0.232 200 S C 0.142 174.746 174.600 0.007 0.000 0.975 200 S CA -0.225 57.980 58.200 0.008 0.000 0.949 200 S CB 0.328 63.536 63.200 0.014 0.000 0.829 200 S HN 0.206 nan 8.310 nan 0.000 0.479 201 L N 0.715 121.937 121.223 -0.001 0.000 2.469 201 L HA 0.552 4.892 4.340 0.000 0.000 0.253 201 L C 1.355 178.230 176.870 0.007 0.000 1.143 201 L CA -0.356 54.486 54.840 0.003 0.000 0.804 201 L CB 0.599 42.655 42.059 -0.005 0.000 1.214 201 L HN 0.104 nan 8.230 nan 0.000 0.476 202 R N -0.800 119.707 120.500 0.011 0.000 3.218 202 R HA -0.065 4.275 4.340 0.000 0.000 0.043 202 R C 1.078 177.386 176.300 0.014 0.000 0.800 202 R CA 0.386 56.493 56.100 0.012 0.000 2.748 202 R CB -0.465 29.844 30.300 0.014 0.000 1.285 202 R HN 0.788 nan 8.270 nan 0.000 0.496 203 D N 0.593 121.003 120.400 0.018 0.000 2.095 203 D HA -0.143 4.497 4.640 0.000 0.000 0.192 203 D C 0.499 176.812 176.300 0.022 0.000 0.990 203 D CA 2.122 56.134 54.000 0.021 0.000 0.836 203 D CB 0.314 41.130 40.800 0.027 0.000 0.979 203 D HN 0.439 nan 8.370 nan 0.000 0.447 204 E N -1.701 118.514 120.200 0.025 0.000 2.437 204 E HA 0.465 4.815 4.350 0.000 0.000 0.253 204 E C -1.192 175.417 176.600 0.015 0.000 0.905 204 E CA -1.009 55.406 56.400 0.024 0.000 0.871 204 E CB 1.250 30.973 29.700 0.038 0.000 1.649 204 E HN -0.045 nan 8.360 nan 0.000 0.422 205 S N 0.294 116.000 115.700 0.010 0.000 2.565 205 S HA 0.396 4.866 4.470 0.000 0.000 0.290 205 S C 0.040 174.637 174.600 -0.005 0.000 1.150 205 S CA -1.029 57.171 58.200 -0.000 0.000 1.058 205 S CB 0.366 63.563 63.200 -0.004 0.000 1.032 205 S HN 0.486 nan 8.310 nan 0.000 0.510 206 L N 3.679 124.893 121.223 -0.014 0.000 2.500 206 L HA 0.441 4.782 4.340 0.000 0.000 0.272 206 L C 0.551 177.400 176.870 -0.036 0.000 1.149 206 L CA -0.476 54.348 54.840 -0.026 0.000 0.897 206 L CB -0.651 41.391 42.059 -0.028 0.000 1.178 206 L HN 0.712 nan 8.230 nan 0.000 0.473 207 T N -0.005 114.513 114.554 -0.060 0.000 2.864 207 T HA 0.278 4.628 4.350 0.000 0.000 0.276 207 T C 0.885 175.527 174.700 -0.097 0.000 1.006 207 T CA -0.341 61.717 62.100 -0.070 0.000 0.970 207 T CB 1.562 70.386 68.868 -0.074 0.000 1.420 207 T HN 0.310 nan 8.240 nan 0.000 0.601 208 V N 0.627 120.485 119.914 -0.094 0.000 3.217 208 V HA 0.038 4.158 4.120 0.000 0.000 0.264 208 V C 1.441 177.443 176.094 -0.153 0.000 1.135 208 V CA 1.543 63.789 62.300 -0.091 0.000 1.142 208 V CB -0.626 31.163 31.823 -0.056 0.000 0.754 208 V HN 0.803 nan 8.190 nan 0.000 0.484 209 D N -0.972 119.267 120.400 -0.269 0.000 2.389 209 D HA -0.002 4.638 4.640 0.000 0.000 0.206 209 D C 1.403 177.192 176.300 -0.853 0.000 1.055 209 D CA 0.132 53.843 54.000 -0.481 0.000 0.856 209 D CB 0.317 40.822 40.800 -0.492 0.000 0.957 209 D HN 0.329 nan 8.370 nan 0.000 0.509 210 N N 0.574 118.929 118.700 -0.575 0.000 2.258 210 N HA -0.006 4.734 4.740 0.000 0.000 0.183 210 N C 0.455 175.865 175.510 -0.166 0.000 1.029 210 N CA 0.156 52.972 53.050 -0.389 0.000 0.857 210 N CB 0.131 38.505 38.487 -0.188 0.000 1.008 210 N HN 0.083 nan 8.380 nan 0.000 0.433 211 L N 0.259 121.411 121.223 -0.118 0.000 2.395 211 L HA 0.349 4.689 4.340 0.000 0.000 0.269 211 L C -0.185 176.659 176.870 -0.043 0.000 1.133 211 L CA 0.233 55.036 54.840 -0.061 0.000 0.812 211 L CB 1.227 43.259 42.059 -0.045 0.000 1.125 211 L HN -0.105 nan 8.230 nan 0.000 0.452 212 S N 4.079 119.762 115.700 -0.028 0.000 2.575 212 S HA 0.756 5.226 4.470 0.000 0.000 0.278 212 S C -0.946 173.634 174.600 -0.033 0.000 1.139 212 S CA -0.554 57.637 58.200 -0.014 0.000 0.954 212 S CB 0.618 63.819 63.200 0.002 0.000 1.054 212 S HN 0.468 nan 8.310 nan 0.000 0.483 213 I N 2.650 123.200 120.570 -0.033 0.000 2.828 213 I HA 0.818 4.988 4.170 0.000 0.000 0.302 213 I C -0.415 175.636 176.117 -0.109 0.000 1.101 213 I CA -0.939 60.318 61.300 -0.073 0.000 1.031 213 I CB 2.260 40.188 38.000 -0.120 0.000 1.231 213 I HN 0.720 nan 8.210 nan 0.000 0.427 214 A N 5.497 128.211 122.820 -0.176 0.000 2.486 214 A HA 0.880 5.200 4.320 0.000 0.000 0.300 214 A C -1.547 175.839 177.584 -0.331 0.000 1.048 214 A CA -0.442 51.359 52.037 -0.393 0.000 0.696 214 A CB 1.968 20.688 19.000 -0.466 0.000 1.278 214 A HN 0.705 nan 8.150 nan 0.000 0.405 215 I N 1.360 121.677 120.570 -0.422 0.000 2.802 215 I HA 0.786 4.956 4.170 0.000 0.000 0.298 215 I C -1.665 174.341 176.117 -0.185 0.000 1.176 215 I CA -0.940 60.252 61.300 -0.181 0.000 1.025 215 I CB 2.127 40.119 38.000 -0.013 0.000 1.243 215 I HN 0.701 nan 8.210 nan 0.000 0.424 216 V N 5.778 125.704 119.914 0.020 0.000 3.087 216 V HA 1.031 5.151 4.120 0.000 0.000 0.306 216 V C -0.514 175.606 176.094 0.042 0.000 1.187 216 V CA 0.547 62.897 62.300 0.083 0.000 0.999 216 V CB 1.877 33.860 31.823 0.267 0.000 1.049 216 V HN 1.080 nan 8.190 nan 0.000 0.431 217 G N 3.249 111.948 108.800 -0.168 0.000 2.325 217 G HA2 0.236 4.196 3.960 0.000 0.000 0.295 217 G HA3 0.236 4.196 3.960 0.000 0.000 0.295 217 G C -0.087 174.148 174.900 -1.107 0.000 1.274 217 G CA 0.073 44.769 45.100 -0.674 0.000 0.857 217 G HN 0.847 nan 8.290 nan 0.000 0.499 218 K N -0.762 118.753 120.400 -1.474 0.000 2.031 218 K HA -0.201 4.119 4.320 0.000 0.000 0.228 218 K C 0.468 176.775 176.600 -0.487 0.000 1.050 218 K CA 2.452 58.132 56.287 -1.011 0.000 0.980 218 K CB -0.086 32.120 32.500 -0.489 0.000 0.738 218 K HN 0.405 nan 8.250 nan 0.000 0.451 219 D N -0.278 119.946 120.400 -0.294 0.000 2.788 219 D HA 0.113 4.753 4.640 0.000 0.000 0.289 219 D C -0.969 175.290 176.300 -0.068 0.000 1.340 219 D CA 0.175 54.100 54.000 -0.124 0.000 0.831 219 D CB 1.174 41.943 40.800 -0.052 0.000 1.103 219 D HN 0.079 nan 8.370 nan 0.000 0.476 220 T N 2.355 116.844 114.554 -0.109 0.000 2.930 220 T HA 0.314 4.664 4.350 0.000 0.000 0.313 220 T C -2.630 172.067 174.700 -0.005 0.000 1.019 220 T CA -1.328 60.761 62.100 -0.018 0.000 1.004 220 T CB 2.677 71.580 68.868 0.059 0.000 0.987 220 T HN -0.067 nan 8.240 nan 0.000 0.456 221 P HA 0.211 nan 4.420 nan 0.000 0.275 221 P C -0.021 177.331 177.300 0.086 0.000 1.228 221 P CA -0.682 62.464 63.100 0.077 0.000 0.786 221 P CB 0.629 32.370 31.700 0.069 0.000 0.927 222 F N 3.276 123.221 119.950 -0.009 0.000 2.512 222 F HA -0.016 4.511 4.527 0.000 0.000 0.406 222 F C 0.192 175.939 175.800 -0.089 0.000 0.990 222 F CA 1.365 59.340 58.000 -0.042 0.000 1.137 222 F CB -0.156 38.818 39.000 -0.045 0.000 0.960 222 F HN 0.270 nan 8.300 nan 0.000 0.533 223 T N 5.732 119.959 114.554 -0.546 0.000 2.916 223 T HA 0.600 4.950 4.350 0.000 0.000 0.298 223 T C -0.460 173.750 174.700 -0.816 0.000 1.031 223 T CA -0.856 60.927 62.100 -0.528 0.000 0.993 223 T CB 1.419 70.020 68.868 -0.445 0.000 1.045 223 T HN 0.441 nan 8.240 nan 0.000 0.454 224 I N 3.090 123.315 120.570 -0.575 0.000 2.321 224 I HA 0.323 4.493 4.170 0.000 0.000 0.291 224 I C -0.908 174.960 176.117 -0.415 0.000 0.998 224 I CA -0.960 60.070 61.300 -0.450 0.000 1.227 224 I CB 0.691 38.594 38.000 -0.161 0.000 1.368 224 I HN 0.606 nan 8.210 nan 0.000 0.466 225 Y N 4.449 124.692 120.300 -0.096 0.000 2.335 225 Y HA 0.403 4.953 4.550 0.000 0.000 0.339 225 Y C -0.031 175.843 175.900 -0.043 0.000 0.987 225 Y CA -0.959 57.109 58.100 -0.053 0.000 1.140 225 Y CB 0.701 39.133 38.460 -0.047 0.000 1.173 225 Y HN 0.447 nan 8.280 nan 0.000 0.486 226 D N 1.441 121.917 120.400 0.126 0.000 2.575 226 D HA 0.420 5.060 4.640 0.000 0.000 0.236 226 D C 0.879 177.210 176.300 0.051 0.000 1.075 226 D CA 0.297 54.333 54.000 0.060 0.000 0.860 226 D CB 2.349 43.171 40.800 0.036 0.000 1.475 226 D HN 0.696 nan 8.370 nan 0.000 0.474 227 G N 2.915 111.722 108.800 0.012 0.000 2.699 227 G HA2 -0.489 3.471 3.960 0.000 0.000 0.351 227 G HA3 -0.489 3.471 3.960 0.000 0.000 0.351 227 G C 1.150 176.055 174.900 0.008 0.000 1.191 227 G CA 1.615 46.710 45.100 -0.008 0.000 0.953 227 G HN 0.566 nan 8.290 nan 0.000 0.557 228 E N 0.491 120.697 120.200 0.010 0.000 2.149 228 E HA -0.106 4.244 4.350 0.000 0.000 0.215 228 E C 2.675 179.278 176.600 0.006 0.000 1.055 228 E CA 2.654 59.058 56.400 0.007 0.000 0.870 228 E CB -0.644 29.065 29.700 0.014 0.000 0.764 228 E HN 1.157 nan 8.360 nan 0.000 0.463 229 A N 0.312 123.151 122.820 0.032 0.000 2.278 229 A HA 0.137 4.457 4.320 0.000 0.000 0.212 229 A C 1.766 179.368 177.584 0.029 0.000 1.213 229 A CA 0.629 52.672 52.037 0.009 0.000 0.840 229 A CB -0.228 18.795 19.000 0.039 0.000 0.866 229 A HN 0.212 nan 8.150 nan 0.000 0.489 230 V N -4.681 115.279 119.914 0.077 0.000 3.578 230 V HA 0.409 4.529 4.120 0.000 0.000 0.290 230 V C 1.923 178.102 176.094 0.141 0.000 1.376 230 V CA 0.615 63.031 62.300 0.194 0.000 1.083 230 V CB -0.666 31.226 31.823 0.116 0.000 0.911 230 V HN 0.331 nan 8.190 nan 0.000 0.433 231 A N 2.845 125.674 122.820 0.014 0.000 1.903 231 A HA -0.255 4.065 4.320 0.000 0.000 0.219 231 A C 2.147 179.675 177.584 -0.093 0.000 1.191 231 A CA 2.547 54.562 52.037 -0.037 0.000 0.638 231 A CB -0.626 18.340 19.000 -0.057 0.000 0.823 231 A HN 0.698 nan 8.150 nan 0.000 0.451 232 K N -0.906 119.359 120.400 -0.225 0.000 2.585 232 K HA -0.111 4.209 4.320 0.000 0.000 0.194 232 K C 0.249 176.570 176.600 -0.464 0.000 1.037 232 K CA 1.184 57.239 56.287 -0.387 0.000 0.964 232 K CB -0.478 31.696 32.500 -0.544 0.000 0.787 232 K HN 0.632 nan 8.250 nan 0.000 0.488 233 Y N 0.438 120.692 120.300 -0.076 0.000 2.500 233 Y HA 0.367 4.917 4.550 0.000 0.000 0.246 233 Y C 1.115 176.979 175.900 -0.059 0.000 1.146 233 Y CA -0.891 57.168 58.100 -0.069 0.000 1.230 233 Y CB 0.293 38.708 38.460 -0.074 0.000 1.214 233 Y HN -0.147 nan 8.280 nan 0.000 0.526 234 I N 0.000 120.606 120.570 0.060 0.000 2.984 234 I HA 0.000 4.170 4.170 0.000 0.000 0.288 234 I CA 0.000 61.312 61.300 0.021 0.000 1.566 234 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 234 I HN 0.000 nan 8.210 nan 0.000 0.494