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 1iz5_1_B DATA FIRST_RESID 2 DATA SEQUENCE PFEIVFEGAK EFAQLIDTAS KLIDEAAFKV TEDGISMRAM DPSRVVLIDL DATA SEQUENCE NLPSSIFSKY EVVEPETIGV NLDHLKKILK RGKAKDTLIL KKGEENFLEI DATA SEQUENCE TIQGTATRTF RVPLIDVEEX XXXXPELPFT AKVVVLGEVL KAAVKAASLV DATA SEQUENCE SDSIKFIARE NEFIMKAEGE TQEVEIKLTL EDEGLLDIEV QEETKSAYGV DATA SEQUENCE SYLSDMVKGL GKADEVTIKF GNEMPMQMEY YIRDEGRLTF LLAPR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.253 177.300 -0.079 0.000 1.155 2 P CA 0.000 62.984 63.100 -0.193 0.000 0.800 2 P CB 0.000 31.594 31.700 -0.177 0.000 0.726 3 F N -2.224 117.644 119.950 -0.136 0.000 2.807 3 F HA 0.760 5.287 4.527 -0.000 0.000 0.316 3 F C -1.565 174.124 175.800 -0.186 0.000 1.162 3 F CA -0.879 57.010 58.000 -0.185 0.000 0.910 3 F CB 1.759 40.605 39.000 -0.256 0.000 1.314 3 F HN 0.479 nan 8.300 nan 0.000 0.454 4 E N 1.712 121.992 120.200 0.134 0.000 2.281 4 E HA 0.658 5.008 4.350 -0.000 0.000 0.266 4 E C -2.056 174.515 176.600 -0.048 0.000 0.893 4 E CA -0.477 55.951 56.400 0.048 0.000 0.798 4 E CB 1.732 31.421 29.700 -0.018 0.000 1.245 4 E HN 0.728 nan 8.360 nan 0.000 0.410 5 I N 4.270 124.802 120.570 -0.063 0.000 2.498 5 I HA 0.409 4.579 4.170 -0.000 0.000 0.290 5 I C -0.854 175.219 176.117 -0.072 0.000 1.032 5 I CA -1.090 60.060 61.300 -0.251 0.000 1.073 5 I CB 2.050 39.688 38.000 -0.604 0.000 1.251 5 I HN 0.271 nan 8.210 nan 0.000 0.426 6 V N 6.243 126.194 119.914 0.063 0.000 2.540 6 V HA 0.446 4.566 4.120 -0.000 0.000 0.302 6 V C -0.980 175.343 176.094 0.382 0.000 1.035 6 V CA -0.728 61.667 62.300 0.159 0.000 0.873 6 V CB 2.077 33.960 31.823 0.101 0.000 0.992 6 V HN 0.466 nan 8.190 nan 0.000 0.428 7 F N 3.208 123.251 119.950 0.155 0.000 2.529 7 F HA 0.597 5.124 4.527 -0.000 0.000 0.320 7 F C 0.083 175.909 175.800 0.043 0.000 1.118 7 F CA -0.487 57.595 58.000 0.137 0.000 0.915 7 F CB 1.831 40.847 39.000 0.026 0.000 1.161 7 F HN 0.443 nan 8.300 nan 0.000 0.445 8 E N 4.128 123.996 120.200 -0.553 0.000 2.089 8 E HA 0.484 4.834 4.350 -0.000 0.000 0.284 8 E C 0.121 176.511 176.600 -0.351 0.000 1.023 8 E CA -0.170 56.035 56.400 -0.324 0.000 0.819 8 E CB 1.033 30.574 29.700 -0.264 0.000 1.076 8 E HN 0.920 nan 8.360 nan 0.000 0.396 9 G N 2.296 111.100 108.800 0.006 0.000 2.857 9 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.166 9 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.166 9 G C 0.808 175.932 174.900 0.373 0.000 1.060 9 G CA -0.118 45.077 45.100 0.158 0.000 0.976 9 G HN 0.520 nan 8.290 nan 0.000 0.549 10 A N 0.523 123.501 122.820 0.264 0.000 1.927 10 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 10 A C 2.250 179.970 177.584 0.227 0.000 1.185 10 A CA 2.590 54.771 52.037 0.240 0.000 0.639 10 A CB -0.265 18.816 19.000 0.135 0.000 0.820 10 A HN 1.034 nan 8.150 nan 0.000 0.451 11 K N -0.225 120.279 120.400 0.173 0.000 2.057 11 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 11 K C 2.045 178.735 176.600 0.151 0.000 1.049 11 K CA 1.760 58.127 56.287 0.133 0.000 0.931 11 K CB -0.210 32.348 32.500 0.096 0.000 0.714 11 K HN 0.614 nan 8.250 nan 0.000 0.440 12 E N -0.710 119.615 120.200 0.207 0.000 2.110 12 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 12 E C 1.727 178.416 176.600 0.149 0.000 0.988 12 E CA 0.982 57.501 56.400 0.199 0.000 0.804 12 E CB -0.151 29.713 29.700 0.273 0.000 0.745 12 E HN 0.399 nan 8.360 nan 0.000 0.458 13 F N 0.846 120.809 119.950 0.021 0.000 2.146 13 F HA -0.075 4.452 4.527 -0.000 0.000 0.298 13 F C 2.131 177.867 175.800 -0.106 0.000 1.096 13 F CA 1.428 59.294 58.000 -0.222 0.000 1.275 13 F CB -0.331 38.447 39.000 -0.370 0.000 1.008 13 F HN 0.088 nan 8.300 nan 0.000 0.480 14 A N -0.207 122.694 122.820 0.135 0.000 1.902 14 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 14 A C 2.115 179.690 177.584 -0.016 0.000 1.181 14 A CA 1.872 53.946 52.037 0.061 0.000 0.623 14 A CB -0.851 18.194 19.000 0.075 0.000 0.818 14 A HN 0.564 nan 8.150 nan 0.000 0.443 15 Q N -1.169 118.629 119.800 -0.004 0.000 2.084 15 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 15 Q C 2.109 178.077 176.000 -0.053 0.000 0.978 15 Q CA 1.441 57.235 55.803 -0.015 0.000 0.844 15 Q CB -0.337 28.409 28.738 0.013 0.000 0.898 15 Q HN 0.620 nan 8.270 nan 0.000 0.426 16 L N 0.686 121.842 121.223 -0.111 0.000 1.994 16 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 16 L C 1.981 178.751 176.870 -0.167 0.000 1.071 16 L CA 1.611 56.360 54.840 -0.152 0.000 0.745 16 L CB -0.469 41.404 42.059 -0.310 0.000 0.892 16 L HN 0.183 nan 8.230 nan 0.000 0.431 17 I N 0.015 120.442 120.570 -0.240 0.000 2.264 17 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 17 I C 2.305 178.405 176.117 -0.029 0.000 1.111 17 I CA 1.699 62.921 61.300 -0.129 0.000 1.382 17 I CB -1.492 36.443 38.000 -0.109 0.000 1.060 17 I HN 0.441 nan 8.210 nan 0.000 0.418 18 D N 0.647 121.030 120.400 -0.027 0.000 2.084 18 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 18 D C 2.074 178.383 176.300 0.016 0.000 0.990 18 D CA 1.816 55.817 54.000 0.001 0.000 0.826 18 D CB 0.125 40.923 40.800 -0.004 0.000 0.971 18 D HN 0.160 nan 8.370 nan 0.000 0.453 19 T N -0.541 114.016 114.554 0.005 0.000 2.759 19 T HA -0.099 4.251 4.350 -0.000 0.000 0.269 19 T C 1.761 176.541 174.700 0.133 0.000 1.042 19 T CA 1.459 63.581 62.100 0.036 0.000 1.140 19 T CB -0.368 68.495 68.868 -0.009 0.000 0.864 19 T HN 0.276 nan 8.240 nan 0.000 0.455 20 A N 0.100 122.971 122.820 0.085 0.000 2.178 20 A HA 0.248 4.568 4.320 -0.000 0.000 0.211 20 A C 2.148 179.808 177.584 0.126 0.000 1.157 20 A CA 0.912 53.008 52.037 0.098 0.000 0.780 20 A CB -0.125 18.855 19.000 -0.034 0.000 0.828 20 A HN 0.374 nan 8.150 nan 0.000 0.476 21 S N -0.869 114.890 115.700 0.098 0.000 2.593 21 S HA 0.123 4.593 4.470 -0.000 0.000 0.236 21 S C 1.278 175.920 174.600 0.071 0.000 0.991 21 S CA -0.264 57.987 58.200 0.085 0.000 0.963 21 S CB -0.269 62.977 63.200 0.076 0.000 0.865 21 S HN 0.379 nan 8.310 nan 0.000 0.488 22 K N 1.341 121.782 120.400 0.069 0.000 2.147 22 K HA 0.054 4.374 4.320 -0.000 0.000 0.205 22 K C 1.384 177.997 176.600 0.022 0.000 1.049 22 K CA 1.087 57.390 56.287 0.028 0.000 0.936 22 K CB -0.349 32.149 32.500 -0.003 0.000 0.722 22 K HN 0.451 nan 8.250 nan 0.000 0.446 23 L N 0.799 122.052 121.223 0.051 0.000 2.529 23 L HA 0.215 4.555 4.340 -0.000 0.000 0.223 23 L C 1.152 178.057 176.870 0.058 0.000 1.113 23 L CA -0.118 54.752 54.840 0.051 0.000 0.861 23 L CB -0.018 42.092 42.059 0.086 0.000 1.012 23 L HN 0.078 nan 8.230 nan 0.000 0.461 24 I N -5.342 115.264 120.570 0.059 0.000 2.846 24 I HA 0.445 4.615 4.170 -0.000 0.000 0.307 24 I C -0.253 175.891 176.117 0.044 0.000 1.053 24 I CA -0.728 60.601 61.300 0.048 0.000 1.050 24 I CB 1.813 39.837 38.000 0.039 0.000 1.239 24 I HN -0.243 nan 8.210 nan 0.000 0.439 25 D N 1.292 121.716 120.400 0.040 0.000 2.380 25 D HA 0.088 4.728 4.640 -0.000 0.000 0.212 25 D C -0.057 176.278 176.300 0.057 0.000 1.021 25 D CA 0.799 54.827 54.000 0.046 0.000 0.884 25 D CB 0.557 41.380 40.800 0.039 0.000 1.001 25 D HN 0.810 nan 8.370 nan 0.000 0.506 26 E N -0.461 119.766 120.200 0.045 0.000 2.413 26 E HA 0.750 5.100 4.350 -0.000 0.000 0.277 26 E C -1.414 175.189 176.600 0.005 0.000 0.958 26 E CA -1.309 55.122 56.400 0.051 0.000 0.779 26 E CB 2.600 32.331 29.700 0.053 0.000 1.278 26 E HN -0.085 nan 8.360 nan 0.000 0.456 27 A N 0.602 123.416 122.820 -0.011 0.000 2.604 27 A HA 0.769 5.089 4.320 -0.000 0.000 0.295 27 A C -1.590 175.883 177.584 -0.185 0.000 1.067 27 A CA -0.406 51.529 52.037 -0.169 0.000 0.683 27 A CB 1.728 20.503 19.000 -0.375 0.000 1.281 27 A HN 0.868 nan 8.150 nan 0.000 0.407 28 A N 0.887 123.566 122.820 -0.235 0.000 2.249 28 A HA 0.727 5.047 4.320 -0.000 0.000 0.314 28 A C -1.091 176.351 177.584 -0.236 0.000 1.290 28 A CA -0.260 51.708 52.037 -0.114 0.000 0.893 28 A CB -0.287 18.685 19.000 -0.046 0.000 1.165 28 A HN 0.716 nan 8.150 nan 0.000 0.530 29 F N 1.945 121.918 119.950 0.037 0.000 2.405 29 F HA 0.332 4.859 4.527 0.000 0.000 0.355 29 F C 0.766 176.580 175.800 0.024 0.000 1.121 29 F CA -0.090 57.928 58.000 0.030 0.000 1.112 29 F CB 1.730 40.754 39.000 0.040 0.000 1.126 29 F HN 0.431 nan 8.300 nan 0.000 0.481 30 K N 3.476 123.963 120.400 0.144 0.000 2.267 30 K HA 0.441 4.761 4.320 -0.000 0.000 0.282 30 K C -0.962 175.684 176.600 0.077 0.000 1.078 30 K CA -0.489 55.853 56.287 0.092 0.000 0.903 30 K CB 1.346 33.876 32.500 0.050 0.000 1.111 30 K HN 0.335 nan 8.250 nan 0.000 0.475 31 V N 3.740 123.676 119.914 0.037 0.000 2.348 31 V HA 0.196 4.316 4.120 -0.000 0.000 0.270 31 V C 0.474 176.564 176.094 -0.007 0.000 1.037 31 V CA -0.506 61.753 62.300 -0.068 0.000 0.872 31 V CB 0.801 32.419 31.823 -0.343 0.000 1.002 31 V HN 0.912 nan 8.190 nan 0.000 0.464 32 T N 0.168 114.752 114.554 0.051 0.000 2.888 32 T HA 0.396 4.746 4.350 -0.000 0.000 0.288 32 T C 0.811 175.609 174.700 0.164 0.000 1.063 32 T CA -0.473 61.674 62.100 0.078 0.000 1.010 32 T CB 1.903 70.808 68.868 0.062 0.000 1.214 32 T HN 0.550 nan 8.240 nan 0.000 0.533 33 E N -0.258 120.026 120.200 0.140 0.000 2.333 33 E HA -0.169 4.181 4.350 -0.000 0.000 0.198 33 E C 0.782 177.468 176.600 0.143 0.000 1.007 33 E CA 1.279 57.794 56.400 0.192 0.000 0.845 33 E CB -0.034 29.730 29.700 0.107 0.000 0.766 33 E HN 0.584 nan 8.360 nan 0.000 0.507 34 D N -0.651 119.781 120.400 0.052 0.000 2.271 34 D HA 0.121 4.761 4.640 -0.000 0.000 0.206 34 D C 0.900 177.092 176.300 -0.179 0.000 0.967 34 D CA 1.101 55.071 54.000 -0.051 0.000 0.867 34 D CB 0.960 41.750 40.800 -0.016 0.000 0.960 34 D HN 0.285 nan 8.370 nan 0.000 0.509 35 G N -0.204 108.536 108.800 -0.100 0.000 2.333 35 G HA2 0.280 4.240 3.960 -0.000 0.000 0.288 35 G HA3 0.280 4.240 3.960 -0.000 0.000 0.288 35 G C -1.714 173.253 174.900 0.111 0.000 1.286 35 G CA -0.912 44.122 45.100 -0.110 0.000 0.865 35 G HN 0.005 nan 8.290 nan 0.000 0.506 36 I N 1.543 122.209 120.570 0.159 0.000 2.412 36 I HA 0.579 4.749 4.170 -0.000 0.000 0.296 36 I C 0.350 176.562 176.117 0.159 0.000 0.987 36 I CA -0.713 60.683 61.300 0.161 0.000 1.180 36 I CB 1.934 40.053 38.000 0.198 0.000 1.340 36 I HN 0.690 nan 8.210 nan 0.000 0.455 37 S N 7.227 123.009 115.700 0.136 0.000 2.548 37 S HA 0.795 5.265 4.470 -0.000 0.000 0.286 37 S C -0.797 173.833 174.600 0.050 0.000 1.098 37 S CA -0.806 57.443 58.200 0.081 0.000 0.930 37 S CB 2.663 65.884 63.200 0.035 0.000 1.070 37 S HN 0.595 nan 8.310 nan 0.000 0.480 38 M N 2.300 121.877 119.600 -0.039 0.000 2.322 38 M HA 0.538 5.018 4.480 -0.000 0.000 0.286 38 M C -1.755 174.441 176.300 -0.172 0.000 1.111 38 M CA -0.268 54.907 55.300 -0.208 0.000 0.941 38 M CB 2.322 34.637 32.600 -0.475 0.000 1.671 38 M HN 1.109 nan 8.290 nan 0.000 0.470 39 R N 3.337 123.740 120.500 -0.163 0.000 2.575 39 R HA 0.950 5.290 4.340 -0.000 0.000 0.293 39 R C -2.078 174.155 176.300 -0.111 0.000 0.983 39 R CA -0.177 55.855 56.100 -0.114 0.000 0.887 39 R CB 2.008 32.265 30.300 -0.072 0.000 1.184 39 R HN 0.851 nan 8.270 nan 0.000 0.445 40 A N 4.275 127.045 122.820 -0.082 0.000 2.612 40 A HA 0.606 4.926 4.320 -0.000 0.000 0.293 40 A C -1.435 176.141 177.584 -0.014 0.000 1.075 40 A CA -0.889 51.115 52.037 -0.056 0.000 0.680 40 A CB 1.690 20.644 19.000 -0.076 0.000 1.279 40 A HN 0.645 nan 8.150 nan 0.000 0.411 41 M N 2.145 121.746 119.600 0.000 0.000 2.508 41 M HA 0.320 4.800 4.480 -0.000 0.000 0.327 41 M C -0.259 176.063 176.300 0.037 0.000 1.160 41 M CA -0.840 54.473 55.300 0.022 0.000 0.980 41 M CB 1.669 34.277 32.600 0.013 0.000 1.693 41 M HN 0.944 nan 8.290 nan 0.000 0.452 42 D N 2.031 122.467 120.400 0.061 0.000 2.371 42 D HA 0.134 4.774 4.640 -0.000 0.000 0.242 42 D C -2.152 174.187 176.300 0.065 0.000 1.218 42 D CA -1.170 52.877 54.000 0.079 0.000 0.945 42 D CB 0.566 41.445 40.800 0.132 0.000 1.137 42 D HN 0.226 nan 8.370 nan 0.000 0.464 43 P HA -0.136 nan 4.420 nan 0.000 0.218 43 P C 1.392 178.727 177.300 0.059 0.000 1.148 43 P CA 1.875 65.007 63.100 0.053 0.000 0.822 43 P CB -0.005 31.724 31.700 0.048 0.000 0.784 44 S N -2.122 113.632 115.700 0.091 0.000 2.558 44 S HA 0.063 4.533 4.470 -0.000 0.000 0.217 44 S C 0.718 175.343 174.600 0.041 0.000 0.975 44 S CA -0.142 58.110 58.200 0.087 0.000 0.912 44 S CB -0.557 62.746 63.200 0.173 0.000 0.776 44 S HN -0.090 nan 8.310 nan 0.000 0.526 45 R N -0.480 120.037 120.500 0.028 0.000 3.532 45 R HA -0.096 4.244 4.340 -0.000 0.000 0.284 45 R C 0.301 176.575 176.300 -0.044 0.000 1.140 45 R CA 0.807 56.906 56.100 -0.001 0.000 0.768 45 R CB -2.864 27.436 30.300 0.000 0.000 1.252 45 R HN 0.499 nan 8.270 nan 0.000 0.454 46 V N -0.930 118.927 119.914 -0.095 0.000 3.379 46 V HA 0.118 4.238 4.120 -0.000 0.000 0.249 46 V C 0.829 176.808 176.094 -0.192 0.000 1.184 46 V CA 0.989 63.147 62.300 -0.237 0.000 1.106 46 V CB 1.028 32.475 31.823 -0.627 0.000 0.826 46 V HN 0.078 nan 8.190 nan 0.000 0.465 47 V N 1.497 121.358 119.914 -0.088 0.000 2.656 47 V HA 0.545 4.665 4.120 -0.000 0.000 0.307 47 V C -0.926 175.201 176.094 0.056 0.000 1.051 47 V CA -0.701 61.598 62.300 -0.002 0.000 0.893 47 V CB 2.325 34.184 31.823 0.062 0.000 0.999 47 V HN 0.160 nan 8.190 nan 0.000 0.426 48 L N 5.730 126.998 121.223 0.075 0.000 2.296 48 L HA 0.691 5.031 4.340 -0.000 0.000 0.286 48 L C -0.676 176.245 176.870 0.086 0.000 1.023 48 L CA 0.085 54.960 54.840 0.059 0.000 0.812 48 L CB 1.188 43.267 42.059 0.034 0.000 1.223 48 L HN 0.560 nan 8.230 nan 0.000 0.421 49 I N 4.596 125.189 120.570 0.038 0.000 2.404 49 I HA 0.422 4.592 4.170 -0.000 0.000 0.293 49 I C -0.822 175.217 176.117 -0.130 0.000 0.992 49 I CA -0.452 60.817 61.300 -0.052 0.000 1.149 49 I CB 1.750 39.749 38.000 -0.002 0.000 1.315 49 I HN 0.540 nan 8.210 nan 0.000 0.446 50 D N 6.740 127.013 120.400 -0.212 0.000 2.757 50 D HA 0.432 5.072 4.640 -0.000 0.000 0.249 50 D C -1.822 174.359 176.300 -0.199 0.000 1.168 50 D CA -0.452 53.448 54.000 -0.166 0.000 0.870 50 D CB 2.659 43.389 40.800 -0.116 0.000 1.411 50 D HN 0.261 nan 8.370 nan 0.000 0.525 51 L N 4.162 125.302 121.223 -0.139 0.000 2.362 51 L HA 0.510 4.850 4.340 -0.000 0.000 0.275 51 L C -1.337 175.509 176.870 -0.040 0.000 0.998 51 L CA -0.522 54.255 54.840 -0.106 0.000 0.820 51 L CB 1.574 43.596 42.059 -0.061 0.000 1.270 51 L HN 0.344 nan 8.230 nan 0.000 0.415 52 N N 5.945 124.621 118.700 -0.040 0.000 2.504 52 N HA 0.392 5.132 4.740 -0.000 0.000 0.280 52 N C -1.930 173.595 175.510 0.025 0.000 1.052 52 N CA -0.321 52.731 53.050 0.004 0.000 0.887 52 N CB 1.371 39.850 38.487 -0.014 0.000 1.323 52 N HN 0.671 nan 8.380 nan 0.000 0.509 53 L N 4.705 125.986 121.223 0.097 0.000 2.337 53 L HA 0.468 4.808 4.340 -0.000 0.000 0.269 53 L C -2.304 174.687 176.870 0.201 0.000 1.018 53 L CA -1.762 53.169 54.840 0.151 0.000 0.876 53 L CB 1.619 43.852 42.059 0.290 0.000 1.236 53 L HN 0.266 nan 8.230 nan 0.000 0.436 54 P HA 0.061 nan 4.420 nan 0.000 0.272 54 P C 0.851 178.152 177.300 0.002 0.000 1.223 54 P CA -0.316 62.785 63.100 0.002 0.000 0.784 54 P CB 0.901 32.590 31.700 -0.018 0.000 0.923 55 S N 0.415 115.951 115.700 -0.274 0.000 2.440 55 S HA -0.199 4.271 4.470 -0.000 0.000 0.240 55 S C 1.739 176.339 174.600 0.000 0.000 1.014 55 S CA 1.632 59.574 58.200 -0.430 0.000 0.980 55 S CB -1.624 61.140 63.200 -0.727 0.000 0.775 55 S HN 0.551 nan 8.310 nan 0.000 0.499 56 S N 2.676 118.364 115.700 -0.019 0.000 2.469 56 S HA -0.019 4.451 4.470 -0.000 0.000 0.238 56 S C 1.788 176.385 174.600 -0.005 0.000 0.998 56 S CA 0.826 59.025 58.200 -0.001 0.000 0.957 56 S CB -1.066 62.121 63.200 -0.021 0.000 0.764 56 S HN 0.916 nan 8.310 nan 0.000 0.514 57 I N -3.058 117.488 120.570 -0.041 0.000 3.793 57 I HA 0.441 4.611 4.170 -0.000 0.000 0.315 57 I C -0.551 175.422 176.117 -0.239 0.000 1.275 57 I CA -0.522 60.688 61.300 -0.150 0.000 1.214 57 I CB -0.175 37.728 38.000 -0.161 0.000 1.018 57 I HN 0.006 nan 8.210 nan 0.000 0.439 58 F N 1.428 121.463 119.950 0.142 0.000 2.450 58 F HA 0.346 4.873 4.527 -0.000 0.000 0.332 58 F C 1.800 177.640 175.800 0.067 0.000 1.093 58 F CA -0.520 57.580 58.000 0.167 0.000 1.003 58 F CB 1.815 41.001 39.000 0.310 0.000 1.151 58 F HN -0.043 nan 8.300 nan 0.000 0.474 59 S N 0.634 116.445 115.700 0.186 0.000 2.453 59 S HA -0.020 4.450 4.470 -0.000 0.000 0.231 59 S C 0.380 175.057 174.600 0.129 0.000 1.005 59 S CA 0.396 58.652 58.200 0.095 0.000 0.949 59 S CB -0.102 63.113 63.200 0.026 0.000 0.774 59 S HN 0.639 nan 8.310 nan 0.000 0.510 60 K N -0.637 119.876 120.400 0.189 0.000 2.553 60 K HA 0.377 4.697 4.320 -0.000 0.000 0.250 60 K C -2.462 174.247 176.600 0.181 0.000 0.953 60 K CA -0.710 55.665 56.287 0.146 0.000 0.800 60 K CB 1.525 34.073 32.500 0.079 0.000 1.243 60 K HN 0.191 nan 8.250 nan 0.000 0.435 61 Y N 3.128 123.447 120.300 0.031 0.000 2.535 61 Y HA 0.292 4.842 4.550 0.000 0.000 0.341 61 Y C -1.463 174.427 175.900 -0.016 0.000 1.041 61 Y CA -0.380 57.702 58.100 -0.030 0.000 1.307 61 Y CB 1.347 39.806 38.460 -0.002 0.000 1.095 61 Y HN 0.549 nan 8.280 nan 0.000 0.534 62 E N 4.771 124.846 120.200 -0.209 0.000 2.145 62 E HA 0.473 4.823 4.350 -0.000 0.000 0.262 62 E C -1.314 175.204 176.600 -0.137 0.000 0.883 62 E CA -0.769 55.573 56.400 -0.097 0.000 0.748 62 E CB 2.192 31.871 29.700 -0.035 0.000 1.140 62 E HN 0.251 nan 8.360 nan 0.000 0.417 63 V N 4.593 124.457 119.914 -0.084 0.000 2.304 63 V HA 0.053 4.173 4.120 -0.000 0.000 0.278 63 V C 1.067 177.175 176.094 0.025 0.000 1.018 63 V CA -0.314 61.969 62.300 -0.029 0.000 0.814 63 V CB 1.088 32.883 31.823 -0.048 0.000 1.021 63 V HN 0.593 nan 8.190 nan 0.000 0.440 64 V N 2.770 122.701 119.914 0.029 0.000 2.244 64 V HA -0.004 4.116 4.120 -0.000 0.000 0.244 64 V C 0.824 176.933 176.094 0.025 0.000 1.042 64 V CA 1.493 63.802 62.300 0.016 0.000 1.006 64 V CB -0.124 31.696 31.823 -0.006 0.000 0.641 64 V HN 0.799 nan 8.190 nan 0.000 0.446 65 E N -0.111 120.111 120.200 0.037 0.000 2.275 65 E HA 0.387 4.737 4.350 -0.000 0.000 0.270 65 E C -2.742 173.902 176.600 0.073 0.000 0.882 65 E CA -2.067 54.357 56.400 0.041 0.000 0.758 65 E CB 2.160 31.872 29.700 0.020 0.000 1.195 65 E HN 0.182 nan 8.360 nan 0.000 0.419 66 P HA 0.114 nan 4.420 nan 0.000 0.272 66 P C -0.534 176.818 177.300 0.086 0.000 1.230 66 P CA 0.082 63.228 63.100 0.077 0.000 0.788 66 P CB 1.146 32.880 31.700 0.056 0.000 0.949 67 E N -0.949 119.314 120.200 0.106 0.000 2.417 67 E HA 0.379 4.729 4.350 -0.000 0.000 0.280 67 E C -1.481 175.190 176.600 0.118 0.000 1.112 67 E CA -0.981 55.481 56.400 0.104 0.000 0.863 67 E CB 0.341 30.107 29.700 0.109 0.000 1.346 67 E HN 0.129 nan 8.360 nan 0.000 0.443 68 T N 1.583 116.198 114.554 0.102 0.000 2.767 68 T HA 0.451 4.801 4.350 -0.000 0.000 0.284 68 T C -0.310 174.472 174.700 0.137 0.000 0.973 68 T CA -0.591 61.575 62.100 0.110 0.000 0.996 68 T CB 0.460 69.372 68.868 0.073 0.000 0.927 68 T HN 0.459 nan 8.240 nan 0.000 0.456 69 I N 2.985 123.671 120.570 0.193 0.000 2.371 69 I HA 0.568 4.738 4.170 -0.000 0.000 0.282 69 I C 0.378 176.642 176.117 0.245 0.000 1.031 69 I CA -0.574 60.854 61.300 0.214 0.000 1.180 69 I CB 0.100 38.255 38.000 0.259 0.000 1.336 69 I HN 0.694 nan 8.210 nan 0.000 0.467 70 G N 7.267 116.167 108.800 0.167 0.000 2.339 70 G HA2 0.526 4.486 3.960 -0.000 0.000 0.287 70 G HA3 0.526 4.486 3.960 -0.000 0.000 0.287 70 G C -0.632 174.369 174.900 0.168 0.000 1.163 70 G CA -0.257 44.932 45.100 0.149 0.000 0.872 70 G HN 0.698 nan 8.290 nan 0.000 0.464 71 V N 0.376 120.411 119.914 0.201 0.000 3.114 71 V HA 0.585 4.705 4.120 -0.000 0.000 0.308 71 V C -0.526 175.669 176.094 0.168 0.000 1.168 71 V CA -1.647 60.763 62.300 0.183 0.000 1.015 71 V CB 2.100 34.041 31.823 0.196 0.000 1.050 71 V HN 0.665 nan 8.190 nan 0.000 0.433 72 N N 1.956 120.746 118.700 0.150 0.000 2.430 72 N HA 0.324 5.064 4.740 -0.000 0.000 0.265 72 N C 0.732 176.333 175.510 0.152 0.000 1.100 72 N CA -0.306 52.829 53.050 0.142 0.000 0.961 72 N CB 1.515 40.093 38.487 0.152 0.000 1.075 72 N HN 0.852 nan 8.380 nan 0.000 0.478 73 L N 2.500 123.806 121.223 0.140 0.000 2.141 73 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 73 L C 1.630 178.568 176.870 0.113 0.000 1.094 73 L CA 0.813 55.735 54.840 0.137 0.000 0.763 73 L CB -0.226 41.909 42.059 0.127 0.000 0.908 73 L HN 0.533 nan 8.230 nan 0.000 0.437 74 D N -0.756 119.708 120.400 0.108 0.000 2.117 74 D HA -0.238 4.402 4.640 -0.000 0.000 0.197 74 D C 1.945 178.329 176.300 0.140 0.000 0.987 74 D CA 1.477 55.534 54.000 0.096 0.000 0.829 74 D CB -0.121 40.721 40.800 0.072 0.000 0.961 74 D HN 0.526 nan 8.370 nan 0.000 0.460 75 H N -0.056 119.037 119.070 0.037 0.000 2.389 75 H HA -0.092 4.464 4.556 -0.000 0.000 0.299 75 H C 2.289 177.629 175.328 0.020 0.000 1.081 75 H CA 0.428 56.494 56.048 0.030 0.000 1.345 75 H CB 0.129 29.916 29.762 0.042 0.000 1.393 75 H HN -0.004 nan 8.280 nan 0.000 0.520 76 L N 1.551 122.818 121.223 0.074 0.000 2.017 76 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 76 L C 2.077 178.949 176.870 0.002 0.000 1.073 76 L CA 1.773 56.601 54.840 -0.020 0.000 0.745 76 L CB -0.464 41.608 42.059 0.022 0.000 0.894 76 L HN 0.090 nan 8.230 nan 0.000 0.432 77 K N -0.554 119.871 120.400 0.042 0.000 2.209 77 K HA -0.194 4.126 4.320 -0.000 0.000 0.204 77 K C 2.176 178.783 176.600 0.010 0.000 1.048 77 K CA 1.129 57.432 56.287 0.027 0.000 0.940 77 K CB -0.167 32.356 32.500 0.038 0.000 0.729 77 K HN 0.284 nan 8.250 nan 0.000 0.451 78 K N 1.271 121.692 120.400 0.035 0.000 2.097 78 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 78 K C 1.881 178.448 176.600 -0.056 0.000 1.049 78 K CA 1.146 57.447 56.287 0.023 0.000 0.933 78 K CB 0.026 32.575 32.500 0.081 0.000 0.717 78 K HN 0.117 nan 8.250 nan 0.000 0.442 79 I N 0.924 121.423 120.570 -0.118 0.000 2.235 79 I HA -0.241 3.929 4.170 -0.000 0.000 0.241 79 I C 2.178 178.105 176.117 -0.317 0.000 1.085 79 I CA 0.707 61.785 61.300 -0.370 0.000 1.378 79 I CB -0.172 37.572 38.000 -0.427 0.000 1.076 79 I HN 0.078 nan 8.210 nan 0.000 0.415 80 L N 0.911 122.041 121.223 -0.155 0.000 2.265 80 L HA -0.211 4.129 4.340 -0.000 0.000 0.215 80 L C 2.522 179.368 176.870 -0.040 0.000 1.117 80 L CA 1.138 55.938 54.840 -0.066 0.000 0.782 80 L CB -0.654 41.421 42.059 0.026 0.000 0.914 80 L HN 0.288 nan 8.230 nan 0.000 0.441 81 K N 0.959 121.330 120.400 -0.048 0.000 2.209 81 K HA -0.155 4.165 4.320 -0.000 0.000 0.204 81 K C 1.994 178.582 176.600 -0.019 0.000 1.048 81 K CA 1.076 57.351 56.287 -0.020 0.000 0.940 81 K CB 0.096 32.587 32.500 -0.015 0.000 0.729 81 K HN 0.343 nan 8.250 nan 0.000 0.451 82 R N 0.124 120.591 120.500 -0.056 0.000 2.307 82 R HA 0.049 4.389 4.340 -0.000 0.000 0.199 82 R C 0.928 177.234 176.300 0.010 0.000 1.000 82 R CA 0.326 56.413 56.100 -0.022 0.000 1.023 82 R CB 0.041 30.318 30.300 -0.039 0.000 0.908 82 R HN 0.073 nan 8.270 nan 0.000 0.473 83 G N 1.792 110.596 108.800 0.007 0.000 2.442 83 G HA2 0.111 4.071 3.960 -0.000 0.000 0.249 83 G HA3 0.111 4.071 3.960 -0.000 0.000 0.249 83 G C -0.191 174.743 174.900 0.056 0.000 1.263 83 G CA -0.393 44.733 45.100 0.043 0.000 0.846 83 G HN -0.044 nan 8.290 nan 0.000 0.555 84 K N 1.173 121.610 120.400 0.062 0.000 2.139 84 K HA 0.501 4.821 4.320 -0.000 0.000 0.243 84 K C 1.443 178.084 176.600 0.068 0.000 0.983 84 K CA -0.289 56.032 56.287 0.058 0.000 0.890 84 K CB 1.485 34.015 32.500 0.050 0.000 1.090 84 K HN 0.371 nan 8.250 nan 0.000 0.445 85 A N 1.534 124.391 122.820 0.061 0.000 1.903 85 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 85 A C 1.376 178.997 177.584 0.062 0.000 1.191 85 A CA 1.740 53.816 52.037 0.065 0.000 0.638 85 A CB -0.188 18.842 19.000 0.050 0.000 0.823 85 A HN 0.496 nan 8.150 nan 0.000 0.451 86 K N 0.547 120.976 120.400 0.047 0.000 2.404 86 K HA 0.111 4.431 4.320 -0.000 0.000 0.194 86 K C -0.646 175.977 176.600 0.039 0.000 1.023 86 K CA -0.141 56.167 56.287 0.035 0.000 1.094 86 K CB -0.165 32.349 32.500 0.024 0.000 0.841 86 K HN 0.432 nan 8.250 nan 0.000 0.523 87 D N 1.446 121.879 120.400 0.056 0.000 2.382 87 D HA 0.038 4.678 4.640 -0.000 0.000 0.240 87 D C -0.025 176.314 176.300 0.066 0.000 1.146 87 D CA 0.592 54.628 54.000 0.060 0.000 0.897 87 D CB 0.836 41.679 40.800 0.071 0.000 1.197 87 D HN -0.153 nan 8.370 nan 0.000 0.432 88 T N 1.552 116.140 114.554 0.058 0.000 2.837 88 T HA 0.415 4.765 4.350 -0.000 0.000 0.285 88 T C -0.240 174.504 174.700 0.074 0.000 0.984 88 T CA -0.567 61.568 62.100 0.058 0.000 1.049 88 T CB 0.894 69.785 68.868 0.039 0.000 0.947 88 T HN 0.088 nan 8.240 nan 0.000 0.472 89 L N 4.660 125.937 121.223 0.090 0.000 2.313 89 L HA 0.661 5.001 4.340 -0.000 0.000 0.283 89 L C -1.218 175.670 176.870 0.030 0.000 1.013 89 L CA -0.444 54.422 54.840 0.044 0.000 0.816 89 L CB 0.702 42.749 42.059 -0.019 0.000 1.236 89 L HN 0.604 nan 8.230 nan 0.000 0.419 90 I N 6.211 126.792 120.570 0.019 0.000 2.418 90 I HA 0.387 4.557 4.170 -0.000 0.000 0.287 90 I C -0.943 175.177 176.117 0.006 0.000 1.008 90 I CA -0.515 60.796 61.300 0.018 0.000 1.104 90 I CB 1.584 39.603 38.000 0.032 0.000 1.264 90 I HN 0.412 nan 8.210 nan 0.000 0.438 91 L N 6.941 128.165 121.223 0.000 0.000 2.305 91 L HA 0.576 4.916 4.340 -0.000 0.000 0.284 91 L C -0.512 176.419 176.870 0.102 0.000 1.013 91 L CA -0.632 54.236 54.840 0.047 0.000 0.819 91 L CB 1.352 43.428 42.059 0.028 0.000 1.227 91 L HN 0.535 nan 8.230 nan 0.000 0.417 92 K N 3.363 123.764 120.400 0.001 0.000 2.422 92 K HA 0.557 4.877 4.320 -0.000 0.000 0.251 92 K C -1.063 175.288 176.600 -0.415 0.000 0.933 92 K CA -1.033 55.149 56.287 -0.175 0.000 0.798 92 K CB 2.934 35.375 32.500 -0.097 0.000 1.238 92 K HN 0.188 nan 8.250 nan 0.000 0.428 93 K N 1.761 121.672 120.400 -0.816 0.000 2.541 93 K HA 0.414 4.734 4.320 -0.000 0.000 0.250 93 K C -0.726 175.523 176.600 -0.585 0.000 0.950 93 K CA -0.336 55.468 56.287 -0.806 0.000 0.805 93 K CB 1.862 33.594 32.500 -1.279 0.000 1.166 93 K HN 0.870 nan 8.250 nan 0.000 0.430 94 G N 2.506 111.038 108.800 -0.445 0.000 3.392 94 G HA2 0.162 4.122 3.960 -0.000 0.000 0.188 94 G HA3 0.162 4.122 3.960 -0.000 0.000 0.188 94 G C 0.371 175.095 174.900 -0.293 0.000 1.485 94 G CA 0.042 44.947 45.100 -0.325 0.000 0.943 94 G HN 0.624 nan 8.290 nan 0.000 0.627 95 E N 0.166 120.213 120.200 -0.254 0.000 2.166 95 E HA 0.084 4.434 4.350 -0.000 0.000 0.192 95 E C 0.408 176.866 176.600 -0.235 0.000 0.967 95 E CA -0.004 56.277 56.400 -0.198 0.000 0.840 95 E CB 0.211 29.831 29.700 -0.134 0.000 0.795 95 E HN 0.435 nan 8.360 nan 0.000 0.470 96 E N 1.588 121.585 120.200 -0.337 0.000 2.436 96 E HA -0.039 4.311 4.350 -0.000 0.000 0.262 96 E C 0.010 176.363 176.600 -0.412 0.000 1.063 96 E CA 0.054 56.229 56.400 -0.376 0.000 0.944 96 E CB 0.276 29.660 29.700 -0.527 0.000 0.950 96 E HN 0.125 nan 8.360 nan 0.000 0.444 97 N N 2.381 120.969 118.700 -0.186 0.000 2.906 97 N HA 0.029 4.769 4.740 -0.000 0.000 0.282 97 N C -1.320 174.215 175.510 0.041 0.000 1.293 97 N CA -0.147 52.860 53.050 -0.072 0.000 1.059 97 N CB -0.223 38.273 38.487 0.015 0.000 1.388 97 N HN 0.240 nan 8.380 nan 0.000 0.533 98 F N -1.292 118.643 119.950 -0.025 0.000 2.645 98 F HA 0.481 5.008 4.527 0.000 0.000 0.310 98 F C -1.604 174.166 175.800 -0.050 0.000 1.102 98 F CA -1.614 56.374 58.000 -0.020 0.000 0.952 98 F CB 0.599 39.595 39.000 -0.007 0.000 1.326 98 F HN -0.267 nan 8.300 nan 0.000 0.456 99 L N 2.333 123.743 121.223 0.312 0.000 2.275 99 L HA 0.493 4.833 4.340 -0.000 0.000 0.288 99 L C -0.320 176.714 176.870 0.273 0.000 1.046 99 L CA -0.119 54.824 54.840 0.171 0.000 0.805 99 L CB 1.252 43.367 42.059 0.094 0.000 1.193 99 L HN 0.859 nan 8.230 nan 0.000 0.426 100 E N 5.625 125.958 120.200 0.222 0.000 2.146 100 E HA 0.390 4.740 4.350 -0.000 0.000 0.282 100 E C -1.228 175.436 176.600 0.106 0.000 0.989 100 E CA -0.418 56.102 56.400 0.200 0.000 0.799 100 E CB 0.779 30.612 29.700 0.222 0.000 1.088 100 E HN 0.639 nan 8.360 nan 0.000 0.397 101 I N 3.797 124.438 120.570 0.118 0.000 2.378 101 I HA 0.251 4.421 4.170 -0.000 0.000 0.291 101 I C -0.370 175.860 176.117 0.188 0.000 0.992 101 I CA -0.600 60.764 61.300 0.107 0.000 1.154 101 I CB 2.110 40.145 38.000 0.058 0.000 1.315 101 I HN 0.402 nan 8.210 nan 0.000 0.448 102 T N 6.998 121.631 114.554 0.131 0.000 2.807 102 T HA 0.586 4.936 4.350 -0.000 0.000 0.279 102 T C -0.223 174.558 174.700 0.136 0.000 0.993 102 T CA -0.344 61.845 62.100 0.149 0.000 0.970 102 T CB 1.420 70.336 68.868 0.080 0.000 0.950 102 T HN 0.277 nan 8.240 nan 0.000 0.441 103 I N 3.243 123.927 120.570 0.191 0.000 2.355 103 I HA 0.340 4.510 4.170 -0.000 0.000 0.288 103 I C 0.131 176.317 176.117 0.115 0.000 0.999 103 I CA -0.573 60.811 61.300 0.140 0.000 1.163 103 I CB 1.510 39.605 38.000 0.158 0.000 1.316 103 I HN 0.442 nan 8.210 nan 0.000 0.454 104 Q N 5.979 125.826 119.800 0.080 0.000 2.368 104 Q HA 0.605 4.945 4.340 -0.000 0.000 0.263 104 Q C -0.509 175.522 176.000 0.052 0.000 1.009 104 Q CA -0.389 55.450 55.803 0.060 0.000 0.818 104 Q CB 1.716 30.481 28.738 0.046 0.000 1.239 104 Q HN 0.896 nan 8.270 nan 0.000 0.464 105 G N 1.041 109.871 108.800 0.050 0.000 3.420 105 G HA2 0.033 3.993 3.960 -0.000 0.000 0.183 105 G HA3 0.033 3.993 3.960 -0.000 0.000 0.183 105 G C 0.636 175.557 174.900 0.034 0.000 1.315 105 G CA 0.469 45.595 45.100 0.042 0.000 0.958 105 G HN 0.578 nan 8.290 nan 0.000 0.745 106 T N -1.042 113.533 114.554 0.034 0.000 2.951 106 T HA 0.474 4.824 4.350 -0.000 0.000 0.268 106 T C 0.936 175.651 174.700 0.025 0.000 1.073 106 T CA 1.531 63.646 62.100 0.027 0.000 1.134 106 T CB -0.094 68.790 68.868 0.026 0.000 0.884 106 T HN 1.141 nan 8.240 nan 0.000 0.479 107 A N 0.369 123.208 122.820 0.032 0.000 2.479 107 A HA 0.689 5.009 4.320 -0.000 0.000 0.296 107 A C -0.499 177.106 177.584 0.035 0.000 1.121 107 A CA -0.812 51.242 52.037 0.028 0.000 0.743 107 A CB 1.609 20.625 19.000 0.027 0.000 1.323 107 A HN 0.177 nan 8.150 nan 0.000 0.415 108 T N 1.695 116.263 114.554 0.023 0.000 2.770 108 T HA 0.541 4.891 4.350 -0.000 0.000 0.283 108 T C -0.349 174.355 174.700 0.007 0.000 0.988 108 T CA -0.197 61.919 62.100 0.026 0.000 0.957 108 T CB 0.393 69.269 68.868 0.014 0.000 0.930 108 T HN 0.552 nan 8.240 nan 0.000 0.443 109 R N 2.038 122.562 120.500 0.039 0.000 2.534 109 R HA 0.599 4.939 4.340 -0.000 0.000 0.301 109 R C -0.655 175.603 176.300 -0.069 0.000 0.961 109 R CA -0.747 55.321 56.100 -0.054 0.000 0.871 109 R CB 1.929 32.257 30.300 0.047 0.000 1.170 109 R HN 0.475 nan 8.270 nan 0.000 0.446 110 T N 3.168 117.537 114.554 -0.309 0.000 2.855 110 T HA 0.625 4.975 4.350 -0.000 0.000 0.281 110 T C -0.898 173.513 174.700 -0.482 0.000 1.007 110 T CA -0.341 61.649 62.100 -0.183 0.000 1.009 110 T CB 0.706 69.513 68.868 -0.102 0.000 0.983 110 T HN 0.224 nan 8.240 nan 0.000 0.455 111 F N 1.044 120.975 119.950 -0.031 0.000 2.603 111 F HA 0.634 5.161 4.527 0.000 0.000 0.317 111 F C 0.333 176.082 175.800 -0.084 0.000 1.066 111 F CA -1.317 56.656 58.000 -0.046 0.000 0.941 111 F CB 1.642 40.629 39.000 -0.022 0.000 1.291 111 F HN 0.133 nan 8.300 nan 0.000 0.472 112 R N 1.137 121.668 120.500 0.052 0.000 2.599 112 R HA 0.745 5.085 4.340 -0.000 0.000 0.295 112 R C -1.752 174.516 176.300 -0.053 0.000 0.963 112 R CA -0.910 55.120 56.100 -0.116 0.000 0.883 112 R CB 2.305 32.338 30.300 -0.444 0.000 1.171 112 R HN 0.438 nan 8.270 nan 0.000 0.450 113 V N 4.431 124.326 119.914 -0.032 0.000 2.376 113 V HA 0.291 4.411 4.120 -0.000 0.000 0.287 113 V C -1.966 174.172 176.094 0.073 0.000 1.015 113 V CA -2.015 60.221 62.300 -0.107 0.000 0.834 113 V CB 1.826 33.538 31.823 -0.186 0.000 1.001 113 V HN 0.637 nan 8.190 nan 0.000 0.428 114 P HA 0.219 nan 4.420 nan 0.000 0.271 114 P C -0.704 176.682 177.300 0.144 0.000 1.216 114 P CA -0.060 63.141 63.100 0.168 0.000 0.776 114 P CB 1.214 33.010 31.700 0.159 0.000 0.881 115 L N 3.829 125.134 121.223 0.138 0.000 2.357 115 L HA 0.540 4.880 4.340 -0.000 0.000 0.273 115 L C 0.932 177.861 176.870 0.097 0.000 1.080 115 L CA -0.884 54.023 54.840 0.112 0.000 0.803 115 L CB 0.680 42.795 42.059 0.092 0.000 1.174 115 L HN 0.385 nan 8.230 nan 0.000 0.443 116 I N -2.994 117.632 120.570 0.093 0.000 3.206 116 I HA 0.495 4.665 4.170 -0.000 0.000 0.313 116 I C -0.119 176.038 176.117 0.066 0.000 1.103 116 I CA -0.851 60.495 61.300 0.077 0.000 0.985 116 I CB 1.738 39.785 38.000 0.078 0.000 1.240 116 I HN 0.361 nan 8.210 nan 0.000 0.464 117 D N 1.160 121.591 120.400 0.052 0.000 2.087 117 D HA 0.035 4.675 4.640 -0.000 0.000 0.203 117 D C 0.250 176.574 176.300 0.039 0.000 0.976 117 D CA 1.768 55.793 54.000 0.042 0.000 0.865 117 D CB -0.082 40.738 40.800 0.033 0.000 1.005 117 D HN 0.432 nan 8.370 nan 0.000 0.449 118 V N 1.190 121.124 119.914 0.033 0.000 3.365 118 V HA -0.163 3.957 4.120 -0.000 0.000 0.467 118 V C -0.240 175.861 176.094 0.012 0.000 0.682 118 V CA -0.070 62.243 62.300 0.022 0.000 1.992 118 V CB -0.654 31.181 31.823 0.020 0.000 2.445 118 V HN 0.207 nan 8.190 nan 0.000 0.497 119 E N 4.367 124.573 120.200 0.009 0.000 2.338 119 E HA 0.449 4.799 4.350 -0.000 0.000 0.272 119 E C 0.334 176.932 176.600 -0.003 0.000 1.029 119 E CA -0.131 56.273 56.400 0.005 0.000 0.872 119 E CB 1.489 31.193 29.700 0.007 0.000 1.015 119 E HN 0.800 nan 8.360 nan 0.000 0.417 127 E N 1.266 121.425 120.200 -0.067 0.000 2.437 127 E HA 0.252 4.602 4.350 -0.000 0.000 0.263 127 E C -0.697 175.805 176.600 -0.164 0.000 1.030 127 E CA 0.307 56.648 56.400 -0.099 0.000 0.934 127 E CB 0.296 29.947 29.700 -0.082 0.000 0.943 127 E HN 0.407 nan 8.360 nan 0.000 0.444 128 L N 6.587 127.653 121.223 -0.262 0.000 2.433 128 L HA 0.355 4.695 4.340 -0.000 0.000 0.256 128 L C -2.100 174.382 176.870 -0.647 0.000 1.063 128 L CA -1.782 52.737 54.840 -0.534 0.000 0.922 128 L CB 1.482 43.097 42.059 -0.740 0.000 1.238 128 L HN 0.411 nan 8.230 nan 0.000 0.466 129 P HA 0.196 nan 4.420 nan 0.000 0.238 129 P C -0.428 176.774 177.300 -0.163 0.000 1.794 129 P CA -0.104 62.858 63.100 -0.230 0.000 1.088 129 P CB -0.250 31.379 31.700 -0.120 0.000 1.923 130 F N 0.868 120.818 119.950 0.001 0.000 2.529 130 F HA 0.084 4.611 4.527 0.000 0.000 0.365 130 F C 1.862 177.632 175.800 -0.051 0.000 1.102 130 F CA 0.130 58.121 58.000 -0.015 0.000 1.271 130 F CB 0.664 39.670 39.000 0.009 0.000 1.120 130 F HN 0.153 nan 8.300 nan 0.000 0.579 131 T N -0.597 114.014 114.554 0.095 0.000 3.040 131 T HA 0.622 4.972 4.350 -0.000 0.000 0.266 131 T C -0.070 174.575 174.700 -0.092 0.000 1.005 131 T CA -0.085 62.009 62.100 -0.011 0.000 0.906 131 T CB 0.237 69.081 68.868 -0.040 0.000 1.082 131 T HN 0.661 nan 8.240 nan 0.000 0.531 132 A N 1.031 123.756 122.820 -0.158 0.000 2.517 132 A HA 0.729 5.049 4.320 -0.000 0.000 0.297 132 A C -1.102 176.409 177.584 -0.122 0.000 1.050 132 A CA -0.905 51.004 52.037 -0.214 0.000 0.694 132 A CB 1.794 20.502 19.000 -0.487 0.000 1.277 132 A HN 0.216 nan 8.150 nan 0.000 0.400 133 K N 2.035 122.402 120.400 -0.055 0.000 2.443 133 K HA 0.722 5.042 4.320 -0.000 0.000 0.252 133 K C -1.859 174.710 176.600 -0.053 0.000 0.933 133 K CA -0.398 55.866 56.287 -0.038 0.000 0.792 133 K CB 2.035 34.518 32.500 -0.028 0.000 1.185 133 K HN 0.533 nan 8.250 nan 0.000 0.425 134 V N 3.446 123.306 119.914 -0.090 0.000 2.760 134 V HA 0.426 4.546 4.120 -0.000 0.000 0.309 134 V C -0.872 175.131 176.094 -0.152 0.000 1.077 134 V CA -0.965 61.220 62.300 -0.192 0.000 0.910 134 V CB 2.096 33.610 31.823 -0.514 0.000 1.008 134 V HN 0.528 nan 8.190 nan 0.000 0.424 135 V N 4.911 124.760 119.914 -0.109 0.000 2.409 135 V HA 0.774 4.894 4.120 -0.000 0.000 0.291 135 V C -0.259 175.805 176.094 -0.049 0.000 1.020 135 V CA -0.463 61.807 62.300 -0.051 0.000 0.848 135 V CB 1.715 33.532 31.823 -0.010 0.000 0.990 135 V HN 0.811 nan 8.190 nan 0.000 0.430 136 V N 3.009 122.907 119.914 -0.027 0.000 3.130 136 V HA 0.680 4.800 4.120 -0.000 0.000 0.310 136 V C -0.676 175.435 176.094 0.028 0.000 1.158 136 V CA -1.086 61.213 62.300 -0.001 0.000 1.029 136 V CB 2.163 33.986 31.823 0.000 0.000 1.057 136 V HN 0.606 nan 8.190 nan 0.000 0.436 137 L N 1.689 122.931 121.223 0.032 0.000 2.395 137 L HA 0.472 4.812 4.340 -0.000 0.000 0.269 137 L C 1.970 178.856 176.870 0.027 0.000 1.133 137 L CA 0.382 55.243 54.840 0.035 0.000 0.812 137 L CB 1.262 43.339 42.059 0.029 0.000 1.125 137 L HN 1.024 nan 8.230 nan 0.000 0.452 138 G N 0.692 109.503 108.800 0.018 0.000 2.505 138 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.220 138 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.220 138 G C 1.345 176.243 174.900 -0.004 0.000 1.145 138 G CA 1.045 46.142 45.100 -0.005 0.000 0.761 138 G HN 0.795 nan 8.290 nan 0.000 0.571 139 E N 0.328 120.528 120.200 -0.000 0.000 2.130 139 E HA -0.129 4.221 4.350 -0.000 0.000 0.196 139 E C 2.547 179.149 176.600 0.002 0.000 0.998 139 E CA 1.278 57.677 56.400 -0.002 0.000 0.806 139 E CB -0.492 29.209 29.700 0.001 0.000 0.738 139 E HN 0.231 nan 8.360 nan 0.000 0.459 140 V N 0.156 120.077 119.914 0.012 0.000 2.255 140 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 140 V C 2.344 178.445 176.094 0.011 0.000 1.051 140 V CA 1.805 64.114 62.300 0.016 0.000 1.018 140 V CB -0.554 31.294 31.823 0.042 0.000 0.641 140 V HN 0.285 nan 8.190 nan 0.000 0.445 141 L N -0.355 120.882 121.223 0.023 0.000 2.017 141 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 141 L C 2.366 179.242 176.870 0.010 0.000 1.073 141 L CA 1.837 56.694 54.840 0.028 0.000 0.745 141 L CB -1.030 41.055 42.059 0.043 0.000 0.894 141 L HN 0.306 nan 8.230 nan 0.000 0.432 142 K N -0.807 119.591 120.400 -0.003 0.000 2.032 142 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 142 K C 2.117 178.710 176.600 -0.012 0.000 1.048 142 K CA 1.544 57.823 56.287 -0.013 0.000 0.927 142 K CB -0.425 32.063 32.500 -0.020 0.000 0.712 142 K HN 0.321 nan 8.250 nan 0.000 0.441 143 A N 1.353 124.166 122.820 -0.012 0.000 1.930 143 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 143 A C 2.366 179.939 177.584 -0.019 0.000 1.175 143 A CA 1.673 53.701 52.037 -0.015 0.000 0.627 143 A CB -0.676 18.315 19.000 -0.015 0.000 0.815 143 A HN 0.329 nan 8.150 nan 0.000 0.443 144 A N -0.467 122.339 122.820 -0.023 0.000 1.898 144 A HA 0.012 4.332 4.320 -0.000 0.000 0.216 144 A C 2.199 179.776 177.584 -0.012 0.000 1.181 144 A CA 1.755 53.770 52.037 -0.037 0.000 0.620 144 A CB -0.916 18.040 19.000 -0.074 0.000 0.819 144 A HN 0.391 nan 8.150 nan 0.000 0.442 145 V N 0.118 120.038 119.914 0.009 0.000 2.407 145 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 145 V C 2.519 178.616 176.094 0.004 0.000 1.055 145 V CA 2.404 64.719 62.300 0.024 0.000 1.049 145 V CB -0.671 31.166 31.823 0.024 0.000 0.662 145 V HN 0.647 nan 8.190 nan 0.000 0.455 146 K N 0.738 121.134 120.400 -0.007 0.000 2.057 146 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 146 K C 2.121 178.714 176.600 -0.011 0.000 1.049 146 K CA 1.620 57.899 56.287 -0.012 0.000 0.931 146 K CB -0.500 31.991 32.500 -0.015 0.000 0.714 146 K HN 0.410 nan 8.250 nan 0.000 0.440 147 A N 0.489 123.301 122.820 -0.013 0.000 1.898 147 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 147 A C 2.337 179.914 177.584 -0.011 0.000 1.181 147 A CA 1.719 53.746 52.037 -0.016 0.000 0.620 147 A CB -0.960 18.026 19.000 -0.023 0.000 0.819 147 A HN 0.423 nan 8.150 nan 0.000 0.442 148 A N 0.516 123.333 122.820 -0.006 0.000 1.933 148 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 148 A C 2.443 180.030 177.584 0.005 0.000 1.175 148 A CA 2.273 54.312 52.037 0.004 0.000 0.628 148 A CB -1.033 17.982 19.000 0.025 0.000 0.814 148 A HN 1.071 nan 8.150 nan 0.000 0.444 149 S N -0.075 115.627 115.700 0.003 0.000 2.469 149 S HA -0.042 4.428 4.470 -0.000 0.000 0.238 149 S C 1.663 176.260 174.600 -0.006 0.000 0.998 149 S CA 1.232 59.431 58.200 -0.002 0.000 0.957 149 S CB -0.684 62.511 63.200 -0.009 0.000 0.764 149 S HN 0.475 nan 8.310 nan 0.000 0.514 150 L N 1.050 122.269 121.223 -0.007 0.000 2.275 150 L HA 0.040 4.380 4.340 -0.000 0.000 0.215 150 L C 2.234 179.100 176.870 -0.006 0.000 1.119 150 L CA 1.107 55.942 54.840 -0.008 0.000 0.790 150 L CB -0.262 41.792 42.059 -0.009 0.000 0.919 150 L HN 0.545 nan 8.230 nan 0.000 0.443 151 V N -7.164 112.748 119.914 -0.004 0.000 3.451 151 V HA 0.351 4.471 4.120 -0.000 0.000 0.288 151 V C 0.327 176.421 176.094 -0.000 0.000 1.502 151 V CA -0.114 62.184 62.300 -0.003 0.000 1.026 151 V CB 0.695 32.515 31.823 -0.004 0.000 0.840 151 V HN 0.161 nan 8.190 nan 0.000 0.437 152 S N -0.385 115.317 115.700 0.003 0.000 2.611 152 S HA 0.449 4.919 4.470 -0.000 0.000 0.268 152 S C -0.536 174.070 174.600 0.011 0.000 1.156 152 S CA 0.392 58.596 58.200 0.007 0.000 0.817 152 S CB 1.884 65.090 63.200 0.010 0.000 1.122 152 S HN 0.365 nan 8.310 nan 0.000 0.466 153 D N 1.050 121.459 120.400 0.013 0.000 2.349 153 D HA 0.260 4.900 4.640 -0.000 0.000 0.214 153 D C 0.273 176.594 176.300 0.036 0.000 1.063 153 D CA 0.528 54.539 54.000 0.019 0.000 0.847 153 D CB 0.293 41.103 40.800 0.017 0.000 0.933 153 D HN 0.508 nan 8.370 nan 0.000 0.513 154 S N -0.592 115.128 115.700 0.034 0.000 2.570 154 S HA 0.570 5.040 4.470 -0.000 0.000 0.286 154 S C -0.750 173.883 174.600 0.056 0.000 1.099 154 S CA -1.010 57.215 58.200 0.043 0.000 0.913 154 S CB 1.843 65.052 63.200 0.015 0.000 1.085 154 S HN 0.153 nan 8.310 nan 0.000 0.480 155 I N 1.127 121.753 120.570 0.092 0.000 2.498 155 I HA 0.564 4.734 4.170 -0.000 0.000 0.290 155 I C -0.959 175.277 176.117 0.198 0.000 1.032 155 I CA -0.758 60.631 61.300 0.149 0.000 1.073 155 I CB 1.835 39.972 38.000 0.227 0.000 1.251 155 I HN 0.890 nan 8.210 nan 0.000 0.426 156 K N 6.296 126.805 120.400 0.182 0.000 2.156 156 K HA 0.470 4.790 4.320 -0.000 0.000 0.271 156 K C -1.717 175.111 176.600 0.380 0.000 0.995 156 K CA -0.423 55.983 56.287 0.199 0.000 0.890 156 K CB 0.969 33.521 32.500 0.087 0.000 1.073 156 K HN 0.379 nan 8.250 nan 0.000 0.454 157 F N 4.466 124.421 119.950 0.008 0.000 2.436 157 F HA 0.496 5.022 4.527 -0.000 0.000 0.340 157 F C -0.019 175.900 175.800 0.198 0.000 1.113 157 F CA -1.002 56.989 58.000 -0.015 0.000 1.022 157 F CB 1.158 40.024 39.000 -0.224 0.000 1.128 157 F HN 0.282 nan 8.300 nan 0.000 0.466 158 I N 2.858 123.607 120.570 0.298 0.000 2.499 158 I HA 0.628 4.798 4.170 -0.000 0.000 0.288 158 I C -0.787 175.591 176.117 0.435 0.000 1.048 158 I CA -0.818 60.688 61.300 0.343 0.000 1.062 158 I CB 1.926 40.009 38.000 0.139 0.000 1.238 158 I HN 0.629 nan 8.210 nan 0.000 0.426 159 A N 7.139 130.244 122.820 0.474 0.000 2.330 159 A HA 0.892 5.212 4.320 -0.000 0.000 0.313 159 A C -0.579 177.113 177.584 0.182 0.000 1.124 159 A CA -0.600 51.672 52.037 0.391 0.000 0.774 159 A CB 1.203 20.420 19.000 0.362 0.000 1.198 159 A HN 0.766 nan 8.150 nan 0.000 0.465 160 R N 1.260 121.850 120.500 0.150 0.000 2.867 160 R HA 0.384 4.724 4.340 -0.000 0.000 0.268 160 R C -0.952 175.392 176.300 0.073 0.000 1.014 160 R CA -1.077 55.076 56.100 0.088 0.000 0.946 160 R CB 1.145 31.490 30.300 0.075 0.000 1.208 160 R HN 0.697 nan 8.270 nan 0.000 0.477 161 E N 2.700 122.929 120.200 0.048 0.000 2.868 161 E HA -0.191 4.159 4.350 -0.000 0.000 0.246 161 E C 0.238 176.864 176.600 0.045 0.000 0.962 161 E CA 0.783 57.206 56.400 0.038 0.000 0.955 161 E CB -0.069 29.647 29.700 0.027 0.000 0.903 161 E HN 0.525 nan 8.360 nan 0.000 0.524 162 N N 2.721 121.448 118.700 0.045 0.000 2.725 162 N HA -0.255 4.485 4.740 -0.000 0.000 0.249 162 N C -0.759 174.791 175.510 0.066 0.000 1.103 162 N CA 1.479 54.557 53.050 0.047 0.000 0.707 162 N CB -0.434 38.074 38.487 0.033 0.000 1.043 162 N HN 0.675 nan 8.380 nan 0.000 0.553 163 E N -0.013 120.245 120.200 0.097 0.000 2.311 163 E HA 0.330 4.680 4.350 -0.000 0.000 0.281 163 E C -1.843 174.886 176.600 0.216 0.000 0.905 163 E CA -0.631 55.840 56.400 0.119 0.000 0.778 163 E CB 0.881 30.628 29.700 0.079 0.000 1.240 163 E HN 0.087 nan 8.360 nan 0.000 0.410 164 F N 6.122 126.082 119.950 0.017 0.000 2.493 164 F HA 0.607 5.134 4.527 -0.000 0.000 0.329 164 F C -1.538 174.244 175.800 -0.031 0.000 1.126 164 F CA -0.857 57.151 58.000 0.012 0.000 0.937 164 F CB 0.809 39.806 39.000 -0.005 0.000 1.146 164 F HN 0.380 nan 8.300 nan 0.000 0.442 165 I N 6.895 127.175 120.570 -0.484 0.000 2.509 165 I HA 0.452 4.622 4.170 -0.000 0.000 0.293 165 I C -0.885 174.802 176.117 -0.718 0.000 1.020 165 I CA -0.758 60.245 61.300 -0.494 0.000 1.088 165 I CB 2.230 40.117 38.000 -0.189 0.000 1.267 165 I HN 0.514 nan 8.210 nan 0.000 0.430 166 M N 6.583 125.814 119.600 -0.615 0.000 2.253 166 M HA 0.452 4.932 4.480 -0.000 0.000 0.314 166 M C -0.948 175.215 176.300 -0.228 0.000 1.019 166 M CA -0.541 54.455 55.300 -0.508 0.000 0.932 166 M CB 2.038 34.277 32.600 -0.602 0.000 1.606 166 M HN 0.504 nan 8.290 nan 0.000 0.430 167 K N 1.864 122.199 120.400 -0.109 0.000 2.477 167 K HA 0.994 5.314 4.320 -0.000 0.000 0.255 167 K C -1.738 174.859 176.600 -0.005 0.000 0.952 167 K CA -1.049 55.206 56.287 -0.053 0.000 0.826 167 K CB 2.499 34.973 32.500 -0.043 0.000 1.331 167 K HN 0.623 nan 8.250 nan 0.000 0.437 168 A N 1.373 124.189 122.820 -0.007 0.000 2.549 168 A HA 0.670 4.990 4.320 -0.000 0.000 0.297 168 A C -1.667 175.917 177.584 -0.001 0.000 1.061 168 A CA -0.702 51.339 52.037 0.007 0.000 0.690 168 A CB 1.536 20.543 19.000 0.012 0.000 1.287 168 A HN 0.950 nan 8.150 nan 0.000 0.402 169 E N 0.665 120.866 120.200 0.002 0.000 2.407 169 E HA 0.709 5.059 4.350 -0.000 0.000 0.279 169 E C -0.087 176.513 176.600 -0.000 0.000 1.012 169 E CA -0.671 55.728 56.400 -0.001 0.000 0.800 169 E CB 1.466 31.164 29.700 -0.002 0.000 1.276 169 E HN 1.042 nan 8.360 nan 0.000 0.452 170 G N 0.280 109.079 108.800 -0.002 0.000 3.247 170 G HA2 0.213 4.173 3.960 -0.000 0.000 0.226 170 G HA3 0.213 4.173 3.960 -0.000 0.000 0.226 170 G C 0.246 175.145 174.900 -0.002 0.000 1.220 170 G CA -0.401 44.698 45.100 -0.002 0.000 0.875 170 G HN 0.450 nan 8.290 nan 0.000 0.606 171 E N -0.212 119.987 120.200 -0.002 0.000 2.023 171 E HA -0.145 4.205 4.350 -0.000 0.000 0.196 171 E C 2.424 179.022 176.600 -0.003 0.000 1.003 171 E CA 2.400 58.798 56.400 -0.002 0.000 0.809 171 E CB -0.361 29.338 29.700 -0.002 0.000 0.755 171 E HN 0.566 nan 8.360 nan 0.000 0.449 172 T N -2.985 111.567 114.554 -0.003 0.000 3.004 172 T HA 0.191 4.541 4.350 -0.000 0.000 0.266 172 T C 0.800 175.497 174.700 -0.004 0.000 0.986 172 T CA -0.326 61.771 62.100 -0.004 0.000 0.902 172 T CB 0.539 69.405 68.868 -0.004 0.000 1.118 172 T HN -0.080 nan 8.240 nan 0.000 0.522 173 Q N 0.820 120.617 119.800 -0.005 0.000 2.205 173 Q HA 0.707 5.047 4.340 -0.000 0.000 0.249 173 Q C -0.767 175.229 176.000 -0.006 0.000 0.948 173 Q CA -0.687 55.113 55.803 -0.006 0.000 0.895 173 Q CB 1.804 30.538 28.738 -0.006 0.000 1.249 173 Q HN 0.486 nan 8.270 nan 0.000 0.458 174 E N 0.367 120.562 120.200 -0.009 0.000 2.375 174 E HA 0.483 4.833 4.350 -0.000 0.000 0.280 174 E C -1.967 174.624 176.600 -0.015 0.000 0.972 174 E CA -0.548 55.846 56.400 -0.011 0.000 0.782 174 E CB 2.146 31.840 29.700 -0.011 0.000 1.229 174 E HN 0.333 nan 8.360 nan 0.000 0.439 175 V N 2.614 122.517 119.914 -0.018 0.000 2.686 175 V HA 0.501 4.621 4.120 -0.000 0.000 0.306 175 V C -0.906 175.165 176.094 -0.038 0.000 1.065 175 V CA -0.643 61.642 62.300 -0.026 0.000 0.894 175 V CB 1.832 33.640 31.823 -0.024 0.000 1.004 175 V HN 0.718 nan 8.190 nan 0.000 0.424 176 E N 4.213 124.385 120.200 -0.047 0.000 2.290 176 E HA 0.678 5.028 4.350 -0.000 0.000 0.274 176 E C -1.915 174.638 176.600 -0.078 0.000 0.889 176 E CA -0.613 55.748 56.400 -0.065 0.000 0.760 176 E CB 2.215 31.884 29.700 -0.052 0.000 1.206 176 E HN 0.672 nan 8.360 nan 0.000 0.419 177 I N 4.183 124.682 120.570 -0.119 0.000 2.468 177 I HA 0.325 4.495 4.170 -0.000 0.000 0.285 177 I C -0.711 175.311 176.117 -0.159 0.000 1.039 177 I CA -0.701 60.524 61.300 -0.124 0.000 1.074 177 I CB 1.857 39.772 38.000 -0.141 0.000 1.228 177 I HN 0.316 nan 8.210 nan 0.000 0.436 178 K N 7.917 128.256 120.400 -0.102 0.000 2.394 178 K HA 0.699 5.019 4.320 -0.000 0.000 0.260 178 K C -1.596 174.979 176.600 -0.041 0.000 0.967 178 K CA -0.452 55.784 56.287 -0.086 0.000 0.855 178 K CB 1.269 33.738 32.500 -0.052 0.000 1.101 178 K HN 0.578 nan 8.250 nan 0.000 0.433 179 L N 2.564 123.778 121.223 -0.015 0.000 2.319 179 L HA 0.611 4.951 4.340 -0.000 0.000 0.267 179 L C 0.015 176.927 176.870 0.070 0.000 1.011 179 L CA -0.919 53.945 54.840 0.039 0.000 0.818 179 L CB 2.210 44.317 42.059 0.080 0.000 1.316 179 L HN 0.823 nan 8.230 nan 0.000 0.432 180 T N -2.305 112.284 114.554 0.059 0.000 2.864 180 T HA 0.351 4.701 4.350 -0.000 0.000 0.299 180 T C 0.112 174.840 174.700 0.046 0.000 1.166 180 T CA -0.704 61.429 62.100 0.056 0.000 1.007 180 T CB 1.734 70.624 68.868 0.037 0.000 1.219 180 T HN 0.366 nan 8.240 nan 0.000 0.506 181 L N 0.698 121.945 121.223 0.040 0.000 2.131 181 L HA 0.253 4.593 4.340 -0.000 0.000 0.206 181 L C 2.367 179.249 176.870 0.021 0.000 1.087 181 L CA 1.800 56.656 54.840 0.028 0.000 0.767 181 L CB -1.150 40.923 42.059 0.023 0.000 0.917 181 L HN 0.827 nan 8.230 nan 0.000 0.441 182 E N 0.172 120.384 120.200 0.021 0.000 2.070 182 E HA -0.236 4.114 4.350 -0.000 0.000 0.197 182 E C 1.495 178.104 176.600 0.014 0.000 1.004 182 E CA 1.862 58.272 56.400 0.016 0.000 0.805 182 E CB -0.294 29.416 29.700 0.015 0.000 0.744 182 E HN 0.500 nan 8.360 nan 0.000 0.451 183 D N -0.452 119.958 120.400 0.017 0.000 2.328 183 D HA 0.050 4.690 4.640 -0.000 0.000 0.226 183 D C -0.461 175.848 176.300 0.015 0.000 1.066 183 D CA 0.164 54.172 54.000 0.014 0.000 0.861 183 D CB 0.152 40.960 40.800 0.013 0.000 0.912 183 D HN 0.154 nan 8.370 nan 0.000 0.521 184 E N -1.646 118.565 120.200 0.018 0.000 2.637 184 E HA -0.200 4.150 4.350 -0.000 0.000 0.265 184 E C 1.243 177.856 176.600 0.022 0.000 1.073 184 E CA 0.251 56.662 56.400 0.018 0.000 0.778 184 E CB -1.349 28.359 29.700 0.014 0.000 1.362 184 E HN 0.456 nan 8.360 nan 0.000 0.413 185 G N -0.316 108.502 108.800 0.030 0.000 2.551 185 G HA2 0.167 4.127 3.960 -0.000 0.000 0.216 185 G HA3 0.167 4.127 3.960 -0.000 0.000 0.216 185 G C 0.629 175.558 174.900 0.047 0.000 1.137 185 G CA 0.217 45.339 45.100 0.037 0.000 0.798 185 G HN 0.112 nan 8.290 nan 0.000 0.536 186 L N 0.157 121.406 121.223 0.044 0.000 2.319 186 L HA 0.410 4.750 4.340 -0.000 0.000 0.267 186 L C 0.795 177.674 176.870 0.016 0.000 1.011 186 L CA -1.153 53.706 54.840 0.031 0.000 0.818 186 L CB 2.058 44.137 42.059 0.034 0.000 1.316 186 L HN -0.161 nan 8.230 nan 0.000 0.432 187 L N -0.073 121.153 121.223 0.005 0.000 2.354 187 L HA 0.272 4.612 4.340 -0.000 0.000 0.212 187 L C 0.061 176.930 176.870 -0.002 0.000 1.091 187 L CA 1.151 55.994 54.840 0.005 0.000 0.828 187 L CB -0.755 41.309 42.059 0.008 0.000 0.973 187 L HN 0.687 nan 8.230 nan 0.000 0.461 188 D N -1.426 118.968 120.400 -0.011 0.000 2.683 188 D HA 0.464 5.104 4.640 -0.000 0.000 0.246 188 D C -1.490 174.794 176.300 -0.027 0.000 1.238 188 D CA -0.323 53.669 54.000 -0.013 0.000 0.759 188 D CB 2.386 43.179 40.800 -0.013 0.000 1.349 188 D HN -0.094 nan 8.370 nan 0.000 0.426 189 I N 1.167 121.727 120.570 -0.017 0.000 2.753 189 I HA 0.519 4.689 4.170 -0.000 0.000 0.291 189 I C -2.134 173.979 176.117 -0.007 0.000 1.425 189 I CA -0.373 60.914 61.300 -0.020 0.000 1.039 189 I CB 1.876 39.875 38.000 -0.002 0.000 1.349 189 I HN 0.323 nan 8.210 nan 0.000 0.430 190 E N 6.332 126.525 120.200 -0.011 0.000 2.291 190 E HA 0.639 4.989 4.350 -0.000 0.000 0.276 190 E C -1.887 174.705 176.600 -0.013 0.000 0.896 190 E CA -0.531 55.866 56.400 -0.006 0.000 0.774 190 E CB 2.186 31.883 29.700 -0.005 0.000 1.227 190 E HN 0.543 nan 8.360 nan 0.000 0.413 191 V N 1.945 121.854 119.914 -0.008 0.000 2.789 191 V HA 0.510 4.630 4.120 -0.000 0.000 0.311 191 V C 0.457 176.543 176.094 -0.012 0.000 1.073 191 V CA -0.598 61.689 62.300 -0.021 0.000 0.921 191 V CB 1.927 33.742 31.823 -0.014 0.000 1.009 191 V HN 0.839 nan 8.190 nan 0.000 0.426 192 Q N 1.905 121.694 119.800 -0.018 0.000 2.302 192 Q HA 0.235 4.575 4.340 -0.000 0.000 0.202 192 Q C 0.408 176.404 176.000 -0.008 0.000 0.936 192 Q CA 1.241 57.039 55.803 -0.008 0.000 0.886 192 Q CB 0.429 29.163 28.738 -0.006 0.000 0.986 192 Q HN 0.974 nan 8.270 nan 0.000 0.487 193 E N -1.051 119.141 120.200 -0.014 0.000 2.409 193 E HA 0.172 4.522 4.350 -0.000 0.000 0.280 193 E C -1.504 175.091 176.600 -0.009 0.000 1.079 193 E CA -0.861 55.535 56.400 -0.006 0.000 0.840 193 E CB 0.441 30.138 29.700 -0.005 0.000 1.309 193 E HN 0.059 nan 8.360 nan 0.000 0.447 194 E N 0.943 121.148 120.200 0.009 0.000 2.465 194 E HA 0.093 4.443 4.350 -0.000 0.000 0.260 194 E C -0.956 175.653 176.600 0.015 0.000 0.980 194 E CA 0.479 56.894 56.400 0.024 0.000 0.927 194 E CB 0.704 30.426 29.700 0.037 0.000 0.934 194 E HN 0.505 nan 8.360 nan 0.000 0.459 195 T N 3.128 117.690 114.554 0.014 0.000 2.886 195 T HA 0.520 4.870 4.350 -0.000 0.000 0.292 195 T C -1.124 173.684 174.700 0.179 0.000 1.012 195 T CA -0.903 61.195 62.100 -0.003 0.000 0.982 195 T CB 1.111 69.846 68.868 -0.221 0.000 1.018 195 T HN 0.438 nan 8.240 nan 0.000 0.451 196 K N 2.284 122.826 120.400 0.236 0.000 2.468 196 K HA 0.747 5.067 4.320 -0.000 0.000 0.252 196 K C -1.216 175.567 176.600 0.306 0.000 0.932 196 K CA -0.960 55.531 56.287 0.340 0.000 0.794 196 K CB 2.361 34.973 32.500 0.187 0.000 1.241 196 K HN 0.610 nan 8.250 nan 0.000 0.428 197 S N 0.415 116.302 115.700 0.311 0.000 2.588 197 S HA 0.802 5.272 4.470 -0.000 0.000 0.269 197 S C -1.927 172.529 174.600 -0.240 0.000 1.157 197 S CA -0.589 57.625 58.200 0.023 0.000 0.824 197 S CB 1.665 64.940 63.200 0.125 0.000 1.126 197 S HN 0.697 nan 8.310 nan 0.000 0.464 198 A N 1.713 124.186 122.820 -0.578 0.000 2.413 198 A HA 0.935 5.255 4.320 -0.000 0.000 0.307 198 A C -2.017 174.989 177.584 -0.964 0.000 1.087 198 A CA -0.454 51.269 52.037 -0.523 0.000 0.750 198 A CB 0.926 19.797 19.000 -0.215 0.000 1.296 198 A HN 0.758 nan 8.150 nan 0.000 0.423 199 Y N -0.528 119.684 120.300 -0.147 0.000 2.588 199 Y HA 0.555 5.105 4.550 -0.000 0.000 0.343 199 Y C 0.850 176.717 175.900 -0.056 0.000 1.065 199 Y CA -0.541 57.468 58.100 -0.153 0.000 1.038 199 Y CB 1.796 40.079 38.460 -0.295 0.000 1.297 199 Y HN 0.908 nan 8.280 nan 0.000 0.467 200 G N 0.558 109.458 108.800 0.166 0.000 2.343 200 G HA2 0.308 4.268 3.960 -0.000 0.000 0.254 200 G HA3 0.308 4.268 3.960 -0.000 0.000 0.254 200 G C 0.630 175.645 174.900 0.192 0.000 1.277 200 G CA -0.315 44.912 45.100 0.211 0.000 0.909 200 G HN 0.601 nan 8.290 nan 0.000 0.502 201 V N 2.858 122.838 119.914 0.109 0.000 2.343 201 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 201 V C 2.990 179.089 176.094 0.008 0.000 1.051 201 V CA 2.438 64.775 62.300 0.061 0.000 1.036 201 V CB -0.522 31.323 31.823 0.035 0.000 0.654 201 V HN 0.722 nan 8.190 nan 0.000 0.451 202 S N -1.086 114.588 115.700 -0.045 0.000 2.370 202 S HA -0.232 4.238 4.470 -0.000 0.000 0.226 202 S C 1.818 176.259 174.600 -0.265 0.000 1.033 202 S CA 1.971 60.056 58.200 -0.193 0.000 1.011 202 S CB -0.447 62.557 63.200 -0.328 0.000 0.852 202 S HN 0.669 nan 8.310 nan 0.000 0.457 203 Y N 1.289 121.549 120.300 -0.066 0.000 2.184 203 Y HA 0.045 4.595 4.550 0.000 0.000 0.290 203 Y C 2.202 178.001 175.900 -0.169 0.000 1.129 203 Y CA 0.657 58.691 58.100 -0.110 0.000 1.144 203 Y CB -0.473 37.931 38.460 -0.094 0.000 0.995 203 Y HN 0.124 nan 8.280 nan 0.000 0.513 204 L N -1.068 120.165 121.223 0.016 0.000 2.083 204 L HA -0.260 4.080 4.340 -0.000 0.000 0.209 204 L C 2.721 179.536 176.870 -0.091 0.000 1.083 204 L CA 1.497 56.296 54.840 -0.068 0.000 0.752 204 L CB -0.582 41.473 42.059 -0.006 0.000 0.899 204 L HN 0.218 nan 8.230 nan 0.000 0.433 205 S N -0.206 115.450 115.700 -0.072 0.000 2.353 205 S HA -0.231 4.239 4.470 -0.000 0.000 0.222 205 S C 1.675 176.209 174.600 -0.111 0.000 1.035 205 S CA 1.791 59.944 58.200 -0.079 0.000 1.025 205 S CB -0.204 62.952 63.200 -0.074 0.000 0.902 205 S HN 0.408 nan 8.310 nan 0.000 0.440 206 D N 0.744 121.061 120.400 -0.138 0.000 2.178 206 D HA -0.062 4.578 4.640 -0.000 0.000 0.201 206 D C 1.927 178.106 176.300 -0.201 0.000 0.980 206 D CA 1.095 55.008 54.000 -0.145 0.000 0.842 206 D CB -0.292 40.420 40.800 -0.146 0.000 0.948 206 D HN 0.481 nan 8.370 nan 0.000 0.472 207 M N -0.097 119.311 119.600 -0.320 0.000 2.200 207 M HA -0.098 4.382 4.480 -0.000 0.000 0.265 207 M C 2.008 178.150 176.300 -0.264 0.000 1.066 207 M CA 0.896 55.859 55.300 -0.561 0.000 1.127 207 M CB 0.236 32.372 32.600 -0.773 0.000 1.379 207 M HN -0.019 nan 8.290 nan 0.000 0.420 208 V N -3.262 116.556 119.914 -0.161 0.000 3.621 208 V HA 0.133 4.253 4.120 -0.000 0.000 0.285 208 V C 1.782 177.828 176.094 -0.080 0.000 1.346 208 V CA 0.265 62.508 62.300 -0.094 0.000 1.104 208 V CB -0.413 31.374 31.823 -0.061 0.000 0.913 208 V HN 0.199 nan 8.190 nan 0.000 0.432 209 K N 3.002 123.354 120.400 -0.081 0.000 2.001 209 K HA -0.038 4.282 4.320 -0.000 0.000 0.214 209 K C 1.949 178.515 176.600 -0.057 0.000 1.050 209 K CA 2.410 58.660 56.287 -0.062 0.000 0.934 209 K CB -1.254 31.210 32.500 -0.060 0.000 0.718 209 K HN 0.501 nan 8.250 nan 0.000 0.443 210 G N -0.126 108.640 108.800 -0.056 0.000 2.848 210 G HA2 0.010 3.970 3.960 -0.000 0.000 0.208 210 G HA3 0.010 3.970 3.960 -0.000 0.000 0.208 210 G C 0.022 174.862 174.900 -0.099 0.000 1.152 210 G CA -0.237 44.828 45.100 -0.058 0.000 0.789 210 G HN 0.188 nan 8.290 nan 0.000 0.531 211 L N 1.567 122.715 121.223 -0.124 0.000 2.456 211 L HA 0.519 4.859 4.340 -0.000 0.000 0.272 211 L C 1.100 177.888 176.870 -0.137 0.000 1.189 211 L CA -0.198 54.524 54.840 -0.196 0.000 0.846 211 L CB 0.848 42.802 42.059 -0.175 0.000 1.111 211 L HN 0.024 nan 8.230 nan 0.000 0.475 212 G N 2.675 111.384 108.800 -0.152 0.000 2.444 212 G HA2 0.219 4.179 3.960 -0.000 0.000 0.268 212 G HA3 0.219 4.179 3.960 -0.000 0.000 0.268 212 G C 0.583 175.456 174.900 -0.045 0.000 1.203 212 G CA -0.499 44.559 45.100 -0.070 0.000 0.835 212 G HN 0.819 nan 8.290 nan 0.000 0.543 213 K N 1.218 121.605 120.400 -0.022 0.000 2.152 213 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 213 K C 2.093 178.695 176.600 0.004 0.000 1.048 213 K CA 1.515 57.796 56.287 -0.010 0.000 0.933 213 K CB 0.068 32.565 32.500 -0.004 0.000 0.721 213 K HN 0.413 nan 8.250 nan 0.000 0.447 214 A N 1.118 123.946 122.820 0.014 0.000 2.387 214 A HA 0.053 4.373 4.320 -0.000 0.000 0.234 214 A C -0.412 177.206 177.584 0.057 0.000 1.253 214 A CA -0.306 51.749 52.037 0.031 0.000 0.894 214 A CB 0.202 19.221 19.000 0.033 0.000 0.963 214 A HN 0.050 nan 8.150 nan 0.000 0.508 215 D N 1.726 122.159 120.400 0.054 0.000 2.382 215 D HA 0.205 4.845 4.640 -0.000 0.000 0.245 215 D C -0.114 176.270 176.300 0.141 0.000 1.120 215 D CA 0.407 54.485 54.000 0.130 0.000 0.890 215 D CB 0.710 41.524 40.800 0.023 0.000 1.201 215 D HN 0.422 nan 8.370 nan 0.000 0.433 216 E N 0.442 120.768 120.200 0.211 0.000 2.227 216 E HA 0.379 4.729 4.350 -0.000 0.000 0.282 216 E C -0.642 176.094 176.600 0.227 0.000 1.015 216 E CA -0.663 55.837 56.400 0.166 0.000 0.823 216 E CB 2.388 32.167 29.700 0.132 0.000 1.081 216 E HN 0.054 nan 8.360 nan 0.000 0.396 217 V N 2.974 122.975 119.914 0.146 0.000 2.656 217 V HA 0.354 4.474 4.120 -0.000 0.000 0.307 217 V C -0.858 175.284 176.094 0.079 0.000 1.051 217 V CA -0.294 62.088 62.300 0.138 0.000 0.893 217 V CB 2.255 34.135 31.823 0.095 0.000 0.999 217 V HN 0.672 nan 8.190 nan 0.000 0.426 218 T N 8.129 122.729 114.554 0.076 0.000 2.771 218 T HA 0.635 4.985 4.350 -0.000 0.000 0.281 218 T C -0.387 174.305 174.700 -0.014 0.000 0.982 218 T CA -0.022 62.098 62.100 0.034 0.000 0.978 218 T CB 0.754 69.671 68.868 0.082 0.000 0.930 218 T HN 0.538 nan 8.240 nan 0.000 0.447 219 I N 3.406 123.947 120.570 -0.048 0.000 2.465 219 I HA 0.457 4.627 4.170 -0.000 0.000 0.291 219 I C -0.110 175.978 176.117 -0.048 0.000 1.014 219 I CA -0.841 60.426 61.300 -0.055 0.000 1.093 219 I CB 1.806 39.786 38.000 -0.033 0.000 1.267 219 I HN 0.313 nan 8.210 nan 0.000 0.431 220 K N 7.101 127.396 120.400 -0.174 0.000 2.397 220 K HA 0.726 5.046 4.320 -0.000 0.000 0.253 220 K C -1.167 175.215 176.600 -0.364 0.000 0.932 220 K CA -0.565 55.509 56.287 -0.356 0.000 0.795 220 K CB 2.473 34.496 32.500 -0.795 0.000 1.159 220 K HN 0.539 nan 8.250 nan 0.000 0.424 221 F N -1.440 118.359 119.950 -0.251 0.000 2.985 221 F HA 0.822 5.349 4.527 0.000 0.000 0.322 221 F C -0.576 175.430 175.800 0.343 0.000 1.187 221 F CA -1.052 57.021 58.000 0.121 0.000 0.910 221 F CB 1.279 40.382 39.000 0.172 0.000 1.411 221 F HN 0.549 nan 8.300 nan 0.000 0.492 222 G N -0.093 108.906 108.800 0.333 0.000 2.687 222 G HA2 0.314 4.274 3.960 -0.000 0.000 0.291 222 G HA3 0.314 4.274 3.960 -0.000 0.000 0.291 222 G C -2.026 172.980 174.900 0.177 0.000 1.420 222 G CA -1.322 43.845 45.100 0.112 0.000 0.796 222 G HN 0.672 nan 8.290 nan 0.000 0.485 223 N N 1.418 120.172 118.700 0.090 0.000 2.434 223 N HA 0.081 4.821 4.740 -0.000 0.000 0.268 223 N C 0.163 175.727 175.510 0.091 0.000 1.256 223 N CA 0.659 53.767 53.050 0.097 0.000 0.914 223 N CB 0.526 39.043 38.487 0.051 0.000 1.088 223 N HN 0.744 nan 8.380 nan 0.000 0.478 224 E N -0.013 120.237 120.200 0.084 0.000 2.539 224 E HA -0.266 4.084 4.350 -0.000 0.000 0.253 224 E C -0.396 176.233 176.600 0.049 0.000 1.145 224 E CA 0.687 57.102 56.400 0.024 0.000 0.738 224 E CB -0.826 28.878 29.700 0.006 0.000 1.308 224 E HN 0.622 nan 8.360 nan 0.000 0.409 225 M N -0.805 118.876 119.600 0.136 0.000 2.777 225 M HA 0.452 4.932 4.480 -0.000 0.000 0.307 225 M C -2.417 174.068 176.300 0.307 0.000 1.228 225 M CA -2.234 53.176 55.300 0.183 0.000 0.871 225 M CB 1.513 34.239 32.600 0.210 0.000 1.721 225 M HN -0.270 nan 8.290 nan 0.000 0.487 226 P HA 0.177 nan 4.420 nan 0.000 0.272 226 P C -1.381 176.169 177.300 0.415 0.000 1.240 226 P CA -0.312 62.997 63.100 0.349 0.000 0.791 226 P CB 0.419 32.253 31.700 0.223 0.000 0.978 227 M N -0.205 119.472 119.600 0.128 0.000 2.436 227 M HA 0.506 4.986 4.480 -0.000 0.000 0.331 227 M C -0.637 175.595 176.300 -0.114 0.000 1.135 227 M CA -0.309 54.929 55.300 -0.104 0.000 0.987 227 M CB 2.255 34.407 32.600 -0.746 0.000 1.687 227 M HN 0.120 nan 8.290 nan 0.000 0.445 228 Q N 3.603 123.285 119.800 -0.197 0.000 2.333 228 Q HA 0.587 4.927 4.340 -0.000 0.000 0.265 228 Q C -1.832 174.089 176.000 -0.132 0.000 0.989 228 Q CA -0.510 55.210 55.803 -0.138 0.000 0.842 228 Q CB 1.759 30.372 28.738 -0.208 0.000 1.262 228 Q HN 1.005 nan 8.270 nan 0.000 0.451 229 M N 3.858 123.443 119.600 -0.025 0.000 2.243 229 M HA 0.422 4.902 4.480 -0.000 0.000 0.324 229 M C -1.555 174.762 176.300 0.029 0.000 1.031 229 M CA -0.256 55.055 55.300 0.019 0.000 0.949 229 M CB 1.517 34.167 32.600 0.084 0.000 1.615 229 M HN 0.600 nan 8.290 nan 0.000 0.430 230 E N 3.214 123.399 120.200 -0.025 0.000 2.238 230 E HA 0.396 4.746 4.350 -0.000 0.000 0.267 230 E C -2.081 174.457 176.600 -0.102 0.000 0.887 230 E CA -0.717 55.596 56.400 -0.144 0.000 0.769 230 E CB 2.809 32.356 29.700 -0.255 0.000 1.187 230 E HN 0.575 nan 8.360 nan 0.000 0.416 231 Y N 1.970 122.062 120.300 -0.348 0.000 2.406 231 Y HA 0.386 4.936 4.550 -0.000 0.000 0.340 231 Y C -1.916 173.750 175.900 -0.391 0.000 0.975 231 Y CA -1.090 56.870 58.100 -0.234 0.000 1.056 231 Y CB 0.943 39.347 38.460 -0.094 0.000 1.210 231 Y HN 0.466 nan 8.280 nan 0.000 0.448 232 Y N 6.525 126.346 120.300 -0.799 0.000 2.361 232 Y HA 0.530 5.080 4.550 -0.000 0.000 0.332 232 Y C -0.461 174.927 175.900 -0.854 0.000 1.101 232 Y CA -0.853 56.865 58.100 -0.635 0.000 1.137 232 Y CB 1.581 39.844 38.460 -0.328 0.000 1.207 232 Y HN 0.568 nan 8.280 nan 0.000 0.463 233 I N 4.423 124.799 120.570 -0.324 0.000 2.389 233 I HA 0.463 4.633 4.170 -0.000 0.000 0.288 233 I C -0.257 175.825 176.117 -0.058 0.000 0.999 233 I CA -0.973 60.212 61.300 -0.192 0.000 1.129 233 I CB 0.583 38.510 38.000 -0.121 0.000 1.288 233 I HN 0.649 nan 8.210 nan 0.000 0.444 234 R N 5.443 125.929 120.500 -0.022 0.000 3.516 234 R HA -0.241 4.099 4.340 -0.000 0.000 0.271 234 R C 0.379 176.659 176.300 -0.033 0.000 1.098 234 R CA 0.973 57.066 56.100 -0.012 0.000 0.732 234 R CB -2.303 28.000 30.300 0.004 0.000 1.152 234 R HN 0.977 nan 8.270 nan 0.000 0.455 235 D N -1.089 119.284 120.400 -0.045 0.000 2.975 235 D HA -0.258 4.382 4.640 -0.000 0.000 0.168 235 D C 1.144 177.417 176.300 -0.044 0.000 1.704 235 D CA 2.288 56.241 54.000 -0.079 0.000 1.953 235 D CB -0.572 40.169 40.800 -0.097 0.000 1.364 235 D HN 0.477 nan 8.370 nan 0.000 0.409 236 E N 0.915 121.104 120.200 -0.018 0.000 2.122 236 E HA 0.123 4.473 4.350 -0.000 0.000 0.190 236 E C 1.496 178.119 176.600 0.039 0.000 0.977 236 E CA 0.931 57.333 56.400 0.002 0.000 0.820 236 E CB -0.073 29.616 29.700 -0.019 0.000 0.770 236 E HN 0.403 nan 8.360 nan 0.000 0.462 237 G N 0.849 109.658 108.800 0.015 0.000 2.537 237 G HA2 0.401 4.361 3.960 -0.000 0.000 0.273 237 G HA3 0.401 4.361 3.960 -0.000 0.000 0.273 237 G C -0.346 174.530 174.900 -0.041 0.000 1.189 237 G CA -0.383 44.708 45.100 -0.014 0.000 0.881 237 G HN -0.011 nan 8.290 nan 0.000 0.535 238 R N 0.329 120.761 120.500 -0.114 0.000 2.584 238 R HA 0.448 4.788 4.340 -0.000 0.000 0.276 238 R C -2.059 174.091 176.300 -0.249 0.000 1.046 238 R CA -0.823 55.115 56.100 -0.270 0.000 0.906 238 R CB 1.763 31.893 30.300 -0.283 0.000 1.215 238 R HN 0.450 nan 8.270 nan 0.000 0.449 239 L N 2.885 123.931 121.223 -0.296 0.000 2.325 239 L HA 0.584 4.924 4.340 -0.000 0.000 0.281 239 L C -1.399 175.246 176.870 -0.375 0.000 1.004 239 L CA 0.229 54.890 54.840 -0.298 0.000 0.823 239 L CB 2.118 44.056 42.059 -0.202 0.000 1.236 239 L HN 0.645 nan 8.230 nan 0.000 0.415 240 T N 5.265 119.565 114.554 -0.422 0.000 2.861 240 T HA 0.601 4.951 4.350 -0.000 0.000 0.287 240 T C -0.828 173.627 174.700 -0.409 0.000 1.003 240 T CA -0.073 61.830 62.100 -0.330 0.000 0.977 240 T CB 0.786 69.544 68.868 -0.184 0.000 0.996 240 T HN 0.287 nan 8.240 nan 0.000 0.448 241 F N 2.088 122.003 119.950 -0.058 0.000 2.495 241 F HA 0.686 5.213 4.527 -0.000 0.000 0.327 241 F C -0.398 175.369 175.800 -0.055 0.000 1.103 241 F CA -1.168 56.800 58.000 -0.052 0.000 0.949 241 F CB 1.671 40.635 39.000 -0.060 0.000 1.142 241 F HN 0.259 nan 8.300 nan 0.000 0.457 242 L N 5.058 126.378 121.223 0.161 0.000 2.342 242 L HA 0.582 4.922 4.340 -0.000 0.000 0.276 242 L C -1.647 175.254 176.870 0.052 0.000 0.997 242 L CA -0.678 54.218 54.840 0.093 0.000 0.838 242 L CB 1.221 43.336 42.059 0.093 0.000 1.224 242 L HN 0.551 nan 8.230 nan 0.000 0.416 243 L N 5.177 126.391 121.223 -0.015 0.000 2.296 243 L HA 0.863 5.203 4.340 -0.000 0.000 0.286 243 L C 0.159 177.038 176.870 0.014 0.000 1.023 243 L CA -0.132 54.663 54.840 -0.074 0.000 0.812 243 L CB 1.408 43.346 42.059 -0.203 0.000 1.223 243 L HN 0.746 nan 8.230 nan 0.000 0.421 244 A N 7.465 130.280 122.820 -0.009 0.000 2.445 244 A HA 0.546 4.866 4.320 -0.000 0.000 0.242 244 A C -2.345 175.309 177.584 0.118 0.000 1.075 244 A CA -0.820 51.241 52.037 0.039 0.000 0.777 244 A CB -0.718 18.255 19.000 -0.045 0.000 1.013 244 A HN 0.667 nan 8.150 nan 0.000 0.493 245 P HA 0.323 nan 4.420 nan 0.000 0.276 245 P C -0.433 176.772 177.300 -0.158 0.000 1.252 245 P CA -0.375 62.631 63.100 -0.157 0.000 0.802 245 P CB 0.860 32.447 31.700 -0.189 0.000 1.035 246 R N 0.000 120.352 120.500 -0.246 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.019 56.100 -0.135 0.000 0.921 246 R CB 0.000 30.237 30.300 -0.105 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535