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 1dlu_1_C DATA FIRST_RESID 4 DATA SEQUENCE SIVIASAART AVGSFNGAFA NTPAHELGAT VISAVLERAG VAAGEVNEVI DATA SEQUENCE LGQVLPAGEG QNPARQAAMK AGVPQEATAW GMNQLCGSGL RAVALGMQQI DATA SEQUENCE ATGDASIIVA GGMESMSMAP HCAHLRGGVK MGDFKMIDTM IKDGLTDAFY DATA SEQUENCE GYHMGTTAEN VAKQWQLSRD EQDAFAVASQ NKAEAAQKDG RFKDEIVPFI DATA SEQUENCE VKGRKGDITV DADEYIRHGA TLDSMAKLRP AFDKEGTVTA GNASGLNDGA DATA SEQUENCE AAALLMSEAE ASRRGIQPLG RIVSWATVGV DPKVMGTGPI PASRKALERA DATA SEQUENCE GWKIGDLDLV EANEAFAAQA CAVNKDLGWD PSIVNVNGGA IAIGHPIGAS DATA SEQUENCE GARILNTLLF EMKRRGARKG LATLCIGGGM GVAMCIESL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.611 174.600 0.018 0.000 1.055 4 S CA 0.000 58.212 58.200 0.020 0.000 1.107 4 S CB 0.000 63.212 63.200 0.021 0.000 0.593 5 I N 4.409 124.990 120.570 0.018 0.000 2.404 5 I HA 0.753 4.923 4.170 0.000 0.000 0.293 5 I C 0.073 176.196 176.117 0.010 0.000 0.992 5 I CA -0.853 60.455 61.300 0.012 0.000 1.149 5 I CB 1.363 39.369 38.000 0.010 0.000 1.315 5 I HN 0.629 nan 8.210 nan 0.000 0.446 6 V N 3.864 123.781 119.914 0.005 0.000 3.113 6 V HA 0.621 4.741 4.120 0.000 0.000 0.316 6 V C -0.198 175.892 176.094 -0.007 0.000 1.125 6 V CA -0.938 61.363 62.300 0.002 0.000 1.026 6 V CB 2.666 34.490 31.823 0.002 0.000 1.080 6 V HN 0.481 nan 8.190 nan 0.000 0.444 7 I N 2.293 122.854 120.570 -0.015 0.000 2.276 7 I HA 0.415 4.586 4.170 0.000 0.000 0.290 7 I C 1.540 177.640 176.117 -0.029 0.000 1.109 7 I CA -0.042 61.243 61.300 -0.024 0.000 1.229 7 I CB 1.126 39.106 38.000 -0.034 0.000 1.452 7 I HN 0.932 nan 8.210 nan 0.000 0.497 8 A N 4.672 127.481 122.820 -0.017 0.000 1.865 8 A HA -0.101 4.220 4.320 0.000 0.000 0.217 8 A C 1.169 178.743 177.584 -0.015 0.000 1.191 8 A CA 1.873 53.902 52.037 -0.013 0.000 0.623 8 A CB -0.164 18.834 19.000 -0.003 0.000 0.826 8 A HN 0.660 nan 8.150 nan 0.000 0.444 9 S N -3.757 111.942 115.700 -0.002 0.000 2.705 9 S HA 0.817 5.287 4.470 0.000 0.000 0.280 9 S C -0.647 173.986 174.600 0.054 0.000 1.174 9 S CA -0.098 58.118 58.200 0.026 0.000 0.823 9 S CB 1.357 64.591 63.200 0.056 0.000 1.162 9 S HN 1.861 nan 8.310 nan 0.000 0.487 10 A N -0.343 122.572 122.820 0.158 0.000 2.608 10 A HA 0.984 5.304 4.320 0.000 0.000 0.292 10 A C -0.977 176.792 177.584 0.308 0.000 1.066 10 A CA -0.399 51.763 52.037 0.209 0.000 0.676 10 A CB 0.696 19.806 19.000 0.182 0.000 1.277 10 A HN 2.424 nan 8.150 nan 0.000 0.413 11 A N 0.529 123.461 122.820 0.186 0.000 2.594 11 A HA 0.848 5.169 4.320 0.000 0.000 0.296 11 A C -0.770 176.843 177.584 0.049 0.000 1.056 11 A CA 0.006 52.099 52.037 0.095 0.000 0.693 11 A CB 1.151 20.186 19.000 0.059 0.000 1.278 11 A HN 2.187 nan 8.150 nan 0.000 0.408 12 R N -0.041 120.465 120.500 0.010 0.000 2.771 12 R HA 0.798 5.138 4.340 0.000 0.000 0.274 12 R C -0.041 176.250 176.300 -0.015 0.000 0.987 12 R CA 0.134 56.233 56.100 -0.001 0.000 0.908 12 R CB 1.404 31.711 30.300 0.013 0.000 1.213 12 R HN 1.064 nan 8.270 nan 0.000 0.468 13 T N -0.112 114.421 114.554 -0.036 0.000 2.754 13 T HA 0.544 4.894 4.350 0.000 0.000 0.286 13 T C 0.753 175.472 174.700 0.031 0.000 0.997 13 T CA -0.300 61.785 62.100 -0.024 0.000 0.982 13 T CB 0.847 69.610 68.868 -0.174 0.000 1.027 13 T HN 0.790 nan 8.240 nan 0.000 0.529 14 A N 0.583 123.473 122.820 0.117 0.000 2.366 14 A HA 0.538 4.858 4.320 0.000 0.000 0.249 14 A C 0.167 177.860 177.584 0.182 0.000 1.084 14 A CA -0.738 51.368 52.037 0.115 0.000 0.794 14 A CB 0.027 19.118 19.000 0.152 0.000 1.034 14 A HN 0.819 nan 8.150 nan 0.000 0.491 15 V N 1.619 121.577 119.914 0.074 0.000 2.383 15 V HA 0.479 4.600 4.120 0.000 0.000 0.275 15 V C 1.126 177.237 176.094 0.028 0.000 1.036 15 V CA 0.118 62.469 62.300 0.085 0.000 0.889 15 V CB 0.896 32.730 31.823 0.017 0.000 0.985 15 V HN 1.118 nan 8.190 nan 0.000 0.459 16 G N 3.589 112.398 108.800 0.016 0.000 2.503 16 G HA2 0.387 4.347 3.960 0.000 0.000 0.257 16 G HA3 0.387 4.347 3.960 0.000 0.000 0.257 16 G C 0.098 174.914 174.900 -0.139 0.000 1.214 16 G CA -0.219 44.705 45.100 -0.294 0.000 0.839 16 G HN 0.640 nan 8.290 nan 0.000 0.559 17 S N -0.356 115.268 115.700 -0.126 0.000 2.617 17 S HA 0.306 4.776 4.470 0.000 0.000 0.269 17 S C -0.154 174.448 174.600 0.004 0.000 1.292 17 S CA -0.429 57.741 58.200 -0.051 0.000 1.010 17 S CB 0.724 63.959 63.200 0.060 0.000 0.944 17 S HN 0.419 nan 8.310 nan 0.000 0.536 18 F N 3.525 123.387 119.950 -0.148 0.000 2.571 18 F HA 0.080 4.608 4.527 0.000 0.000 0.384 18 F C 1.042 176.809 175.800 -0.055 0.000 1.058 18 F CA -0.342 57.601 58.000 -0.095 0.000 1.200 18 F CB -0.750 38.200 39.000 -0.083 0.000 1.077 18 F HN 0.623 nan 8.300 nan 0.000 0.558 19 N N 2.940 121.449 118.700 -0.320 0.000 2.735 19 N HA -0.194 4.547 4.740 0.000 0.000 0.248 19 N C 0.252 175.661 175.510 -0.168 0.000 1.083 19 N CA 0.943 53.785 53.050 -0.348 0.000 0.703 19 N CB -1.296 36.844 38.487 -0.579 0.000 1.005 19 N HN 0.836 nan 8.380 nan 0.000 0.550 20 G N -0.552 108.176 108.800 -0.121 0.000 3.341 20 G HA2 0.637 4.597 3.960 0.000 0.000 0.177 20 G HA3 0.637 4.597 3.960 0.000 0.000 0.177 20 G C 1.083 175.886 174.900 -0.161 0.000 1.236 20 G CA 0.410 45.438 45.100 -0.120 0.000 0.888 20 G HN 0.269 nan 8.290 nan 0.000 0.644 21 A N -0.405 122.248 122.820 -0.279 0.000 1.927 21 A HA -0.012 4.308 4.320 0.000 0.000 0.220 21 A C 1.683 179.094 177.584 -0.287 0.000 1.185 21 A CA 1.969 53.781 52.037 -0.375 0.000 0.639 21 A CB -0.640 17.984 19.000 -0.627 0.000 0.820 21 A HN 0.424 nan 8.150 nan 0.000 0.451 22 F N -0.758 119.183 119.950 -0.014 0.000 2.639 22 F HA 0.509 5.036 4.527 0.000 0.000 0.300 22 F C 2.071 177.846 175.800 -0.042 0.000 1.109 22 F CA -0.800 57.177 58.000 -0.039 0.000 1.335 22 F CB -1.099 37.830 39.000 -0.119 0.000 1.014 22 F HN 0.229 nan 8.300 nan 0.000 0.537 23 A N 0.634 123.484 122.820 0.051 0.000 2.023 23 A HA -0.269 4.051 4.320 0.000 0.000 0.223 23 A C 1.896 179.485 177.584 0.009 0.000 1.180 23 A CA 2.195 54.225 52.037 -0.012 0.000 0.659 23 A CB -0.492 18.473 19.000 -0.059 0.000 0.817 23 A HN 0.449 nan 8.150 nan 0.000 0.466 24 N N -0.980 117.748 118.700 0.046 0.000 2.291 24 N HA 0.078 4.818 4.740 0.000 0.000 0.244 24 N C -0.921 174.621 175.510 0.053 0.000 1.216 24 N CA 0.120 53.194 53.050 0.039 0.000 0.879 24 N CB 0.811 39.316 38.487 0.031 0.000 1.167 24 N HN 0.262 nan 8.380 nan 0.000 0.515 25 T N 2.420 117.014 114.554 0.067 0.000 2.749 25 T HA 0.350 4.700 4.350 0.000 0.000 0.287 25 T C -2.589 172.079 174.700 -0.053 0.000 0.970 25 T CA -1.298 60.813 62.100 0.019 0.000 0.980 25 T CB 2.082 70.950 68.868 0.000 0.000 0.924 25 T HN -0.051 nan 8.240 nan 0.000 0.456 26 P HA 0.221 nan 4.420 nan 0.000 0.271 26 P C 0.616 177.814 177.300 -0.171 0.000 1.220 26 P CA -0.236 62.812 63.100 -0.086 0.000 0.768 26 P CB 0.536 32.172 31.700 -0.106 0.000 0.848 27 A N 4.448 127.215 122.820 -0.087 0.000 1.915 27 A HA -0.283 4.037 4.320 0.000 0.000 0.220 27 A C 1.990 179.503 177.584 -0.118 0.000 1.198 27 A CA 2.153 54.123 52.037 -0.111 0.000 0.647 27 A CB -1.879 17.095 19.000 -0.043 0.000 0.825 27 A HN 0.802 nan 8.150 nan 0.000 0.456 28 H N -0.673 118.359 119.070 -0.063 0.000 2.460 28 H HA -0.119 4.438 4.556 0.000 0.000 0.297 28 H C 1.567 176.872 175.328 -0.038 0.000 1.103 28 H CA 1.558 57.578 56.048 -0.048 0.000 1.292 28 H CB -0.487 29.261 29.762 -0.024 0.000 1.376 28 H HN 0.681 nan 8.280 nan 0.000 0.531 29 E N 0.967 120.880 120.200 -0.480 0.000 2.028 29 E HA -0.078 4.272 4.350 0.000 0.000 0.191 29 E C 2.746 179.288 176.600 -0.096 0.000 0.988 29 E CA 1.016 57.274 56.400 -0.237 0.000 0.799 29 E CB 0.033 29.637 29.700 -0.160 0.000 0.755 29 E HN 0.396 nan 8.360 nan 0.000 0.447 30 L N 0.588 121.561 121.223 -0.417 0.000 2.013 30 L HA -0.192 4.148 4.340 0.000 0.000 0.212 30 L C 2.632 179.362 176.870 -0.234 0.000 1.073 30 L CA 1.468 55.944 54.840 -0.605 0.000 0.753 30 L CB -0.908 40.745 42.059 -0.676 0.000 0.890 30 L HN 0.263 nan 8.230 nan 0.000 0.432 31 G N -0.574 108.137 108.800 -0.148 0.000 2.459 31 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 31 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 31 G C 1.761 176.651 174.900 -0.017 0.000 1.183 31 G CA 1.017 46.076 45.100 -0.067 0.000 0.776 31 G HN 0.491 nan 8.290 nan 0.000 0.552 32 A N 0.260 123.090 122.820 0.016 0.000 1.881 32 A HA -0.189 4.131 4.320 0.000 0.000 0.219 32 A C 2.497 180.106 177.584 0.041 0.000 1.215 32 A CA 2.953 55.016 52.037 0.043 0.000 0.648 32 A CB -1.431 17.608 19.000 0.065 0.000 0.832 32 A HN 0.323 nan 8.150 nan 0.000 0.455 33 T N -0.602 113.999 114.554 0.078 0.000 2.685 33 T HA -0.166 4.184 4.350 0.000 0.000 0.268 33 T C 1.803 176.531 174.700 0.047 0.000 1.034 33 T CA 1.888 64.043 62.100 0.091 0.000 1.149 33 T CB -0.444 68.575 68.868 0.251 0.000 0.860 33 T HN 0.196 nan 8.240 nan 0.000 0.449 34 V N 0.785 120.711 119.914 0.020 0.000 2.719 34 V HA 0.004 4.124 4.120 0.000 0.000 0.252 34 V C 2.245 178.343 176.094 0.006 0.000 1.065 34 V CA 0.979 63.283 62.300 0.006 0.000 1.086 34 V CB -0.516 31.296 31.823 -0.019 0.000 0.700 34 V HN 0.510 nan 8.190 nan 0.000 0.467 35 I N -0.146 120.426 120.570 0.002 0.000 2.315 35 I HA -0.169 4.002 4.170 0.000 0.000 0.248 35 I C 2.537 178.659 176.117 0.008 0.000 1.117 35 I CA 1.272 62.571 61.300 -0.001 0.000 1.404 35 I CB -0.397 37.600 38.000 -0.005 0.000 1.071 35 I HN 0.220 nan 8.210 nan 0.000 0.419 36 S N 0.787 116.494 115.700 0.013 0.000 2.383 36 S HA -0.124 4.346 4.470 0.000 0.000 0.227 36 S C 2.281 176.890 174.600 0.016 0.000 1.026 36 S CA 1.296 59.504 58.200 0.013 0.000 0.981 36 S CB -0.273 62.934 63.200 0.012 0.000 0.818 36 S HN 0.529 nan 8.310 nan 0.000 0.472 37 A N 1.489 124.321 122.820 0.021 0.000 1.877 37 A HA -0.092 4.228 4.320 0.000 0.000 0.216 37 A C 2.465 180.071 177.584 0.036 0.000 1.186 37 A CA 1.893 53.945 52.037 0.026 0.000 0.620 37 A CB -1.167 17.849 19.000 0.027 0.000 0.822 37 A HN 0.570 nan 8.150 nan 0.000 0.443 38 V N -2.386 117.550 119.914 0.036 0.000 2.427 38 V HA -0.155 3.965 4.120 0.000 0.000 0.248 38 V C 2.159 178.272 176.094 0.032 0.000 1.051 38 V CA 1.821 64.147 62.300 0.044 0.000 1.048 38 V CB -0.903 30.942 31.823 0.037 0.000 0.666 38 V HN 0.265 nan 8.190 nan 0.000 0.456 39 L N 1.130 122.366 121.223 0.021 0.000 1.994 39 L HA -0.105 4.235 4.340 0.000 0.000 0.208 39 L C 2.853 179.735 176.870 0.020 0.000 1.071 39 L CA 2.574 57.424 54.840 0.017 0.000 0.745 39 L CB -1.517 40.549 42.059 0.011 0.000 0.892 39 L HN 0.691 nan 8.230 nan 0.000 0.431 40 E N 0.369 120.581 120.200 0.021 0.000 2.031 40 E HA -0.255 4.095 4.350 0.000 0.000 0.193 40 E C 2.215 178.832 176.600 0.029 0.000 0.994 40 E CA 1.267 57.680 56.400 0.021 0.000 0.800 40 E CB -0.256 29.453 29.700 0.017 0.000 0.752 40 E HN 0.404 nan 8.360 nan 0.000 0.447 41 R N 0.082 120.606 120.500 0.040 0.000 2.174 41 R HA -0.170 4.170 4.340 0.000 0.000 0.253 41 R C 2.138 178.467 176.300 0.048 0.000 1.165 41 R CA 1.704 57.837 56.100 0.056 0.000 0.984 41 R CB -0.343 30.009 30.300 0.088 0.000 0.873 41 R HN 0.290 nan 8.270 nan 0.000 0.456 42 A N -0.748 122.094 122.820 0.037 0.000 2.390 42 A HA 0.330 4.651 4.320 0.000 0.000 0.232 42 A C 1.225 178.820 177.584 0.020 0.000 1.233 42 A CA 0.452 52.505 52.037 0.027 0.000 0.907 42 A CB 0.470 19.483 19.000 0.022 0.000 0.967 42 A HN 0.367 nan 8.150 nan 0.000 0.512 43 G N -0.627 108.185 108.800 0.020 0.000 2.198 43 G HA2 -0.161 3.799 3.960 0.000 0.000 0.257 43 G HA3 -0.161 3.799 3.960 0.000 0.000 0.257 43 G C 0.035 174.942 174.900 0.012 0.000 1.042 43 G CA 0.349 45.458 45.100 0.015 0.000 0.791 43 G HN 0.781 nan 8.290 nan 0.000 0.502 44 V N 0.152 120.073 119.914 0.012 0.000 2.532 44 V HA 0.821 4.941 4.120 0.000 0.000 0.295 44 V C 0.758 176.858 176.094 0.009 0.000 1.041 44 V CA -0.193 62.113 62.300 0.010 0.000 0.926 44 V CB 1.804 33.633 31.823 0.009 0.000 0.992 44 V HN 1.089 nan 8.190 nan 0.000 0.457 45 A N 3.134 125.959 122.820 0.008 0.000 2.306 45 A HA 0.730 5.050 4.320 0.000 0.000 0.314 45 A C 1.289 178.877 177.584 0.006 0.000 1.164 45 A CA 0.173 52.215 52.037 0.007 0.000 0.822 45 A CB 1.138 20.142 19.000 0.006 0.000 1.130 45 A HN 1.305 nan 8.150 nan 0.000 0.496 46 A N 2.301 125.125 122.820 0.006 0.000 1.927 46 A HA -0.062 4.258 4.320 0.000 0.000 0.220 46 A C 2.172 179.759 177.584 0.006 0.000 1.185 46 A CA 2.518 54.559 52.037 0.006 0.000 0.639 46 A CB -1.249 17.755 19.000 0.006 0.000 0.820 46 A HN 1.593 nan 8.150 nan 0.000 0.451 47 G N -0.399 108.404 108.800 0.006 0.000 2.479 47 G HA2 -0.180 3.781 3.960 0.000 0.000 0.220 47 G HA3 -0.180 3.781 3.960 0.000 0.000 0.220 47 G C 1.186 176.090 174.900 0.007 0.000 1.115 47 G CA 0.931 46.035 45.100 0.007 0.000 0.757 47 G HN 0.770 nan 8.290 nan 0.000 0.560 48 E N -0.226 119.978 120.200 0.007 0.000 2.489 48 E HA 0.137 4.487 4.350 0.000 0.000 0.193 48 E C 0.088 176.692 176.600 0.007 0.000 1.057 48 E CA -0.376 56.029 56.400 0.007 0.000 0.866 48 E CB 0.598 30.302 29.700 0.007 0.000 0.916 48 E HN 0.181 nan 8.360 nan 0.000 0.500 49 V N 2.697 122.615 119.914 0.006 0.000 2.470 49 V HA -0.035 4.085 4.120 0.000 0.000 0.276 49 V C 0.775 176.875 176.094 0.010 0.000 1.040 49 V CA 0.355 62.658 62.300 0.005 0.000 1.008 49 V CB 0.796 32.619 31.823 0.000 0.000 0.990 49 V HN 0.222 nan 8.190 nan 0.000 0.477 50 N N 3.498 122.206 118.700 0.013 0.000 2.258 50 N HA 0.067 4.807 4.740 0.000 0.000 0.183 50 N C 0.464 175.994 175.510 0.033 0.000 1.029 50 N CA 0.381 53.445 53.050 0.023 0.000 0.857 50 N CB 0.443 38.947 38.487 0.028 0.000 1.008 50 N HN 0.780 nan 8.380 nan 0.000 0.433 51 E N -0.100 120.117 120.200 0.027 0.000 2.383 51 E HA 0.449 4.799 4.350 0.000 0.000 0.275 51 E C -1.847 174.733 176.600 -0.033 0.000 0.918 51 E CA -0.615 55.805 56.400 0.034 0.000 0.764 51 E CB 2.270 32.034 29.700 0.106 0.000 1.252 51 E HN -0.266 nan 8.360 nan 0.000 0.449 52 V N 4.523 124.393 119.914 -0.074 0.000 2.448 52 V HA 0.440 4.560 4.120 0.000 0.000 0.295 52 V C -0.453 175.433 176.094 -0.347 0.000 1.025 52 V CA -0.515 61.694 62.300 -0.152 0.000 0.859 52 V CB 1.375 33.142 31.823 -0.094 0.000 0.988 52 V HN 0.536 nan 8.190 nan 0.000 0.431 53 I N 6.793 127.088 120.570 -0.459 0.000 2.382 53 I HA 0.524 4.694 4.170 0.000 0.000 0.286 53 I C -0.862 174.951 176.117 -0.506 0.000 1.002 53 I CA -0.385 60.425 61.300 -0.818 0.000 1.135 53 I CB 1.454 38.884 38.000 -0.950 0.000 1.288 53 I HN 0.317 nan 8.210 nan 0.000 0.448 54 L N 5.203 126.179 121.223 -0.411 0.000 2.386 54 L HA 0.670 5.010 4.340 0.000 0.000 0.271 54 L C 0.435 177.196 176.870 -0.183 0.000 0.993 54 L CA -0.717 53.983 54.840 -0.234 0.000 0.819 54 L CB 2.188 44.159 42.059 -0.147 0.000 1.294 54 L HN 0.622 nan 8.230 nan 0.000 0.414 55 G N 1.344 110.064 108.800 -0.133 0.000 2.372 55 G HA2 0.535 4.495 3.960 0.000 0.000 0.283 55 G HA3 0.535 4.495 3.960 0.000 0.000 0.283 55 G C -1.063 173.801 174.900 -0.059 0.000 1.177 55 G CA -0.078 44.974 45.100 -0.081 0.000 0.842 55 G HN 0.608 nan 8.290 nan 0.000 0.503 56 Q N 1.579 121.357 119.800 -0.037 0.000 2.327 56 Q HA 0.336 4.676 4.340 0.000 0.000 0.265 56 Q C -0.900 175.086 176.000 -0.022 0.000 0.993 56 Q CA -0.724 55.059 55.803 -0.033 0.000 0.885 56 Q CB 2.170 30.893 28.738 -0.024 0.000 1.379 56 Q HN 0.300 nan 8.270 nan 0.000 0.408 57 V N 3.612 123.505 119.914 -0.034 0.000 2.922 57 V HA 0.177 4.297 4.120 0.000 0.000 0.242 57 V C 0.240 176.316 176.094 -0.031 0.000 1.094 57 V CA 0.620 62.900 62.300 -0.033 0.000 1.106 57 V CB 0.533 32.325 31.823 -0.053 0.000 0.799 57 V HN 0.663 nan 8.190 nan 0.000 0.474 58 L N 2.616 123.819 121.223 -0.033 0.000 2.502 58 L HA 0.383 4.723 4.340 0.000 0.000 0.247 58 L C -2.054 174.810 176.870 -0.010 0.000 1.180 58 L CA -0.718 54.107 54.840 -0.025 0.000 0.956 58 L CB 1.255 43.294 42.059 -0.033 0.000 1.282 58 L HN 0.107 nan 8.230 nan 0.000 0.470 59 P HA 0.150 nan 4.420 nan 0.000 0.263 59 P C 0.406 177.713 177.300 0.012 0.000 1.448 59 P CA -0.084 63.021 63.100 0.008 0.000 0.983 59 P CB 0.609 32.313 31.700 0.008 0.000 1.481 60 A N 0.551 123.376 122.820 0.008 0.000 2.524 60 A HA 0.434 4.754 4.320 0.000 0.000 0.250 60 A C 1.582 179.180 177.584 0.022 0.000 1.078 60 A CA 0.849 52.894 52.037 0.013 0.000 0.761 60 A CB -1.052 17.953 19.000 0.009 0.000 1.012 60 A HN 0.395 nan 8.150 nan 0.000 0.500 61 G N 1.639 110.454 108.800 0.024 0.000 2.199 61 G HA2 -0.286 3.674 3.960 0.000 0.000 0.254 61 G HA3 -0.286 3.674 3.960 0.000 0.000 0.254 61 G C 0.723 175.643 174.900 0.034 0.000 0.982 61 G CA 0.777 45.896 45.100 0.031 0.000 0.632 61 G HN 0.860 nan 8.290 nan 0.000 0.529 62 E N 0.523 120.744 120.200 0.034 0.000 2.502 62 E HA 0.400 4.750 4.350 0.000 0.000 0.194 62 E C 1.631 178.238 176.600 0.010 0.000 1.062 62 E CA 1.081 57.509 56.400 0.047 0.000 0.867 62 E CB -0.237 29.503 29.700 0.067 0.000 0.888 62 E HN 1.674 nan 8.360 nan 0.000 0.510 63 G N 0.752 109.553 108.800 0.001 0.000 2.681 63 G HA2 -0.317 3.643 3.960 0.000 0.000 0.220 63 G HA3 -0.317 3.643 3.960 0.000 0.000 0.220 63 G C -0.718 174.166 174.900 -0.026 0.000 1.353 63 G CA -0.396 44.696 45.100 -0.014 0.000 0.872 63 G HN 0.310 nan 8.290 nan 0.000 0.557 64 Q N 0.306 120.087 119.800 -0.031 0.000 2.286 64 Q HA 0.226 4.566 4.340 0.000 0.000 0.290 64 Q C 1.055 177.031 176.000 -0.039 0.000 1.049 64 Q CA 0.747 56.534 55.803 -0.027 0.000 0.923 64 Q CB 0.205 28.930 28.738 -0.022 0.000 1.183 64 Q HN 0.933 nan 8.270 nan 0.000 0.383 65 N N 4.010 122.701 118.700 -0.015 0.000 2.834 65 N HA -0.188 4.552 4.740 0.000 0.000 0.306 65 N C -2.267 173.224 175.510 -0.031 0.000 1.120 65 N CA -0.096 52.953 53.050 -0.002 0.000 0.783 65 N CB 0.139 38.640 38.487 0.023 0.000 0.997 65 N HN 0.385 nan 8.380 nan 0.000 0.590 66 P HA -0.156 nan 4.420 nan 0.000 0.220 66 P C 1.022 178.309 177.300 -0.023 0.000 1.144 66 P CA 1.885 64.952 63.100 -0.054 0.000 0.800 66 P CB 0.015 31.722 31.700 0.011 0.000 0.772 67 A N 0.034 122.845 122.820 -0.015 0.000 1.877 67 A HA -0.217 4.103 4.320 0.000 0.000 0.216 67 A C 2.404 179.975 177.584 -0.022 0.000 1.186 67 A CA 1.937 53.958 52.037 -0.027 0.000 0.620 67 A CB -1.098 17.871 19.000 -0.051 0.000 0.822 67 A HN 0.021 nan 8.150 nan 0.000 0.443 68 R N 0.265 120.758 120.500 -0.012 0.000 2.152 68 R HA -0.107 4.234 4.340 0.000 0.000 0.232 68 R C 2.062 178.342 176.300 -0.034 0.000 1.117 68 R CA 2.010 58.104 56.100 -0.010 0.000 0.981 68 R CB -0.588 29.715 30.300 0.004 0.000 0.870 68 R HN 0.718 nan 8.270 nan 0.000 0.451 69 Q N -1.009 118.739 119.800 -0.086 0.000 2.245 69 Q HA 0.082 4.422 4.340 0.000 0.000 0.201 69 Q C 1.954 177.946 176.000 -0.013 0.000 0.955 69 Q CA 1.255 56.965 55.803 -0.156 0.000 0.870 69 Q CB 0.004 28.436 28.738 -0.511 0.000 0.945 69 Q HN 0.419 nan 8.270 nan 0.000 0.461 70 A N 1.075 123.922 122.820 0.045 0.000 1.970 70 A HA 0.103 4.424 4.320 0.000 0.000 0.216 70 A C 2.261 179.876 177.584 0.052 0.000 1.170 70 A CA 1.103 53.208 52.037 0.113 0.000 0.645 70 A CB -0.468 18.592 19.000 0.100 0.000 0.816 70 A HN 0.343 nan 8.150 nan 0.000 0.447 71 A N -0.745 122.086 122.820 0.018 0.000 1.930 71 A HA -0.043 4.277 4.320 0.000 0.000 0.217 71 A C 2.184 179.777 177.584 0.015 0.000 1.175 71 A CA 1.674 53.716 52.037 0.007 0.000 0.627 71 A CB -0.403 18.595 19.000 -0.004 0.000 0.815 71 A HN 0.430 nan 8.150 nan 0.000 0.443 72 M N -0.995 118.615 119.600 0.017 0.000 2.193 72 M HA -0.038 4.443 4.480 0.000 0.000 0.265 72 M C 2.168 178.485 176.300 0.028 0.000 1.071 72 M CA 1.693 57.003 55.300 0.016 0.000 1.140 72 M CB -0.799 31.804 32.600 0.006 0.000 1.369 72 M HN 0.481 nan 8.290 nan 0.000 0.423 73 K N 0.901 121.331 120.400 0.051 0.000 2.032 73 K HA -0.108 4.213 4.320 0.000 0.000 0.209 73 K C 1.851 178.476 176.600 0.043 0.000 1.048 73 K CA 1.841 58.167 56.287 0.066 0.000 0.927 73 K CB -0.182 32.392 32.500 0.123 0.000 0.712 73 K HN 0.238 nan 8.250 nan 0.000 0.441 74 A N -0.651 122.192 122.820 0.038 0.000 2.067 74 A HA 0.089 4.409 4.320 0.000 0.000 0.219 74 A C 1.656 179.249 177.584 0.016 0.000 1.158 74 A CA 1.501 53.552 52.037 0.024 0.000 0.661 74 A CB -0.577 18.435 19.000 0.019 0.000 0.801 74 A HN 0.647 nan 8.150 nan 0.000 0.452 75 G N -2.621 106.189 108.800 0.015 0.000 2.192 75 G HA2 -0.139 3.821 3.960 0.000 0.000 0.193 75 G HA3 -0.139 3.821 3.960 0.000 0.000 0.193 75 G C 0.127 175.032 174.900 0.009 0.000 0.999 75 G CA -0.067 45.040 45.100 0.011 0.000 0.659 75 G HN 0.740 nan 8.290 nan 0.000 0.503 76 V N 3.606 123.525 119.914 0.009 0.000 2.585 76 V HA 0.320 4.441 4.120 0.000 0.000 0.296 76 V C -0.770 175.329 176.094 0.009 0.000 1.035 76 V CA -0.654 61.650 62.300 0.007 0.000 1.084 76 V CB 0.909 32.735 31.823 0.005 0.000 0.953 76 V HN 0.283 nan 8.190 nan 0.000 0.483 77 P HA 0.027 nan 4.420 nan 0.000 0.271 77 P C 0.359 177.665 177.300 0.010 0.000 1.233 77 P CA -0.247 62.858 63.100 0.009 0.000 0.789 77 P CB 0.427 32.132 31.700 0.008 0.000 0.951 78 Q N -0.054 119.751 119.800 0.009 0.000 2.437 78 Q HA -0.141 4.200 4.340 0.000 0.000 0.210 78 Q C 0.769 176.776 176.000 0.012 0.000 0.972 78 Q CA 1.380 57.188 55.803 0.009 0.000 0.903 78 Q CB -0.443 28.299 28.738 0.007 0.000 0.967 78 Q HN 0.335 nan 8.270 nan 0.000 0.486 79 E N 1.137 121.344 120.200 0.012 0.000 2.435 79 E HA 0.159 4.510 4.350 0.000 0.000 0.195 79 E C 0.305 176.915 176.600 0.018 0.000 1.029 79 E CA 0.647 57.055 56.400 0.013 0.000 0.865 79 E CB 0.149 29.856 29.700 0.011 0.000 0.833 79 E HN 0.518 nan 8.360 nan 0.000 0.510 80 A N 0.593 123.425 122.820 0.020 0.000 2.259 80 A HA 0.554 4.874 4.320 0.000 0.000 0.278 80 A C 0.505 178.112 177.584 0.039 0.000 1.107 80 A CA -0.137 51.917 52.037 0.027 0.000 0.828 80 A CB 0.319 19.331 19.000 0.021 0.000 1.111 80 A HN 0.169 nan 8.150 nan 0.000 0.498 81 T N -2.603 111.986 114.554 0.059 0.000 2.916 81 T HA 0.814 5.165 4.350 0.000 0.000 0.292 81 T C -0.509 174.259 174.700 0.114 0.000 1.055 81 T CA -0.079 62.077 62.100 0.093 0.000 1.009 81 T CB 1.755 70.696 68.868 0.121 0.000 1.118 81 T HN 1.968 nan 8.240 nan 0.000 0.497 82 A N 1.543 124.456 122.820 0.155 0.000 2.574 82 A HA 0.837 5.157 4.320 0.000 0.000 0.297 82 A C -1.755 175.986 177.584 0.262 0.000 1.062 82 A CA -1.065 51.042 52.037 0.116 0.000 0.686 82 A CB 1.453 20.475 19.000 0.038 0.000 1.285 82 A HN 1.107 nan 8.150 nan 0.000 0.403 83 W N 0.637 121.924 121.300 -0.021 0.000 3.248 83 W HA 0.681 5.341 4.660 0.000 0.000 0.311 83 W C -0.366 176.139 176.519 -0.023 0.000 1.258 83 W CA -0.946 56.385 57.345 -0.023 0.000 1.191 83 W CB 0.884 30.330 29.460 -0.024 0.000 1.389 83 W HN 1.258 nan 8.180 nan 0.000 0.561 84 G N 1.523 110.447 108.800 0.208 0.000 2.417 84 G HA2 0.805 4.766 3.960 0.000 0.000 0.334 84 G HA3 0.805 4.766 3.960 0.000 0.000 0.334 84 G C -1.102 173.921 174.900 0.206 0.000 1.150 84 G CA -0.996 44.150 45.100 0.076 0.000 0.923 84 G HN 0.557 nan 8.290 nan 0.000 0.485 85 M N -0.068 119.593 119.600 0.103 0.000 2.618 85 M HA 0.663 5.144 4.480 0.000 0.000 0.281 85 M C -1.331 175.009 176.300 0.066 0.000 1.267 85 M CA -1.262 54.132 55.300 0.157 0.000 0.845 85 M CB 2.322 35.075 32.600 0.255 0.000 1.732 85 M HN 0.339 nan 8.290 nan 0.000 0.461 86 N N 0.855 119.598 118.700 0.072 0.000 2.533 86 N HA 0.345 5.085 4.740 0.000 0.000 0.289 86 N C -1.914 173.625 175.510 0.048 0.000 1.103 86 N CA -0.077 52.999 53.050 0.042 0.000 0.877 86 N CB 1.856 40.361 38.487 0.030 0.000 1.419 86 N HN 0.938 nan 8.380 nan 0.000 0.517 87 Q N 5.306 125.132 119.800 0.043 0.000 2.215 87 Q HA 0.310 4.650 4.340 0.000 0.000 0.337 87 Q C 0.219 176.249 176.000 0.050 0.000 0.887 87 Q CA -0.322 55.515 55.803 0.057 0.000 1.134 87 Q CB 0.028 28.809 28.738 0.072 0.000 1.303 87 Q HN 0.789 nan 8.270 nan 0.000 0.421 88 L N -1.851 119.391 121.223 0.030 0.000 5.840 88 L HA -0.563 3.777 4.340 0.000 0.000 0.053 88 L C 1.574 178.453 176.870 0.014 0.000 2.327 88 L CA 1.720 56.568 54.840 0.014 0.000 1.715 88 L CB -1.690 40.383 42.059 0.023 0.000 2.706 88 L HN 0.479 nan 8.230 nan 0.000 0.957 89 C N -0.012 119.308 119.300 0.034 0.000 2.403 89 C HA -0.099 4.361 4.460 0.000 0.000 0.282 89 C C 2.224 177.267 174.990 0.088 0.000 1.297 89 C CA 0.808 59.869 59.018 0.071 0.000 1.785 89 C CB -1.913 25.923 27.740 0.160 0.000 1.963 89 C HN 0.860 nan 8.230 nan 0.000 0.507 90 G N 0.147 108.994 108.800 0.079 0.000 3.042 90 G HA2 0.106 4.066 3.960 0.000 0.000 0.212 90 G HA3 0.106 4.066 3.960 0.000 0.000 0.212 90 G C 1.418 176.348 174.900 0.050 0.000 1.166 90 G CA 0.610 45.757 45.100 0.079 0.000 0.767 90 G HN 0.551 nan 8.290 nan 0.000 0.546 91 S N 1.059 116.777 115.700 0.030 0.000 2.365 91 S HA -0.135 4.335 4.470 0.000 0.000 0.225 91 S C 2.548 177.136 174.600 -0.020 0.000 1.039 91 S CA 1.299 59.501 58.200 0.003 0.000 1.033 91 S CB -0.596 62.600 63.200 -0.007 0.000 0.887 91 S HN 0.470 nan 8.310 nan 0.000 0.447 92 G N 1.371 110.162 108.800 -0.014 0.000 2.442 92 G HA2 -0.163 3.797 3.960 0.000 0.000 0.219 92 G HA3 -0.163 3.797 3.960 0.000 0.000 0.219 92 G C 1.361 176.247 174.900 -0.024 0.000 1.141 92 G CA 0.952 46.036 45.100 -0.025 0.000 0.763 92 G HN 0.410 nan 8.290 nan 0.000 0.554 93 L N 0.181 121.405 121.223 0.002 0.000 2.202 93 L HA 0.352 4.693 4.340 0.000 0.000 0.205 93 L C 2.593 179.445 176.870 -0.030 0.000 1.083 93 L CA 1.330 56.173 54.840 0.006 0.000 0.790 93 L CB -0.590 41.500 42.059 0.051 0.000 0.942 93 L HN 0.181 nan 8.230 nan 0.000 0.452 94 R N 0.271 120.756 120.500 -0.026 0.000 2.096 94 R HA -0.053 4.287 4.340 0.000 0.000 0.235 94 R C 2.150 178.357 176.300 -0.155 0.000 1.127 94 R CA 1.533 57.580 56.100 -0.089 0.000 0.968 94 R CB -0.662 29.621 30.300 -0.028 0.000 0.861 94 R HN 0.433 nan 8.270 nan 0.000 0.440 95 A N -0.122 122.619 122.820 -0.132 0.000 1.908 95 A HA -0.146 4.174 4.320 0.000 0.000 0.218 95 A C 2.290 179.757 177.584 -0.196 0.000 1.181 95 A CA 1.899 53.820 52.037 -0.194 0.000 0.627 95 A CB -0.827 18.046 19.000 -0.212 0.000 0.818 95 A HN 0.199 nan 8.150 nan 0.000 0.445 96 V N -0.189 119.634 119.914 -0.152 0.000 2.287 96 V HA -0.295 3.825 4.120 0.000 0.000 0.248 96 V C 3.059 179.049 176.094 -0.174 0.000 1.053 96 V CA 2.129 64.352 62.300 -0.129 0.000 1.027 96 V CB -1.337 30.440 31.823 -0.076 0.000 0.646 96 V HN 0.650 nan 8.190 nan 0.000 0.447 97 A N -0.286 122.376 122.820 -0.263 0.000 1.877 97 A HA -0.168 4.152 4.320 0.000 0.000 0.216 97 A C 2.220 179.530 177.584 -0.458 0.000 1.186 97 A CA 1.921 53.663 52.037 -0.491 0.000 0.620 97 A CB -0.616 17.819 19.000 -0.942 0.000 0.822 97 A HN 0.490 nan 8.150 nan 0.000 0.443 98 L N -0.590 120.418 121.223 -0.357 0.000 2.042 98 L HA -0.170 4.170 4.340 0.000 0.000 0.210 98 L C 2.803 179.631 176.870 -0.070 0.000 1.076 98 L CA 1.236 55.976 54.840 -0.167 0.000 0.749 98 L CB -0.717 41.339 42.059 -0.005 0.000 0.893 98 L HN 0.506 nan 8.230 nan 0.000 0.432 99 G N -0.839 107.899 108.800 -0.104 0.000 2.408 99 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 99 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 99 G C 1.607 176.475 174.900 -0.052 0.000 1.150 99 G CA 0.556 45.615 45.100 -0.068 0.000 0.776 99 G HN 0.191 nan 8.290 nan 0.000 0.542 100 M N 0.408 119.957 119.600 -0.085 0.000 2.117 100 M HA -0.076 4.404 4.480 0.000 0.000 0.262 100 M C 2.475 178.756 176.300 -0.031 0.000 1.065 100 M CA 1.547 56.813 55.300 -0.056 0.000 1.114 100 M CB -0.663 31.893 32.600 -0.074 0.000 1.361 100 M HN 0.310 nan 8.290 nan 0.000 0.408 101 Q N -0.119 119.650 119.800 -0.052 0.000 2.096 101 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 101 Q C 2.018 178.026 176.000 0.015 0.000 0.982 101 Q CA 1.589 57.386 55.803 -0.010 0.000 0.850 101 Q CB -0.213 28.505 28.738 -0.033 0.000 0.901 101 Q HN 0.590 nan 8.270 nan 0.000 0.422 102 Q N 0.256 120.070 119.800 0.025 0.000 2.112 102 Q HA -0.181 4.159 4.340 0.000 0.000 0.206 102 Q C 2.076 178.093 176.000 0.028 0.000 0.987 102 Q CA 1.387 57.216 55.803 0.043 0.000 0.858 102 Q CB -0.339 28.442 28.738 0.072 0.000 0.905 102 Q HN 0.430 nan 8.270 nan 0.000 0.420 103 I N 0.678 121.259 120.570 0.018 0.000 2.277 103 I HA -0.151 4.019 4.170 0.000 0.000 0.243 103 I C 2.378 178.505 176.117 0.017 0.000 1.094 103 I CA 1.056 62.365 61.300 0.015 0.000 1.393 103 I CB -0.558 37.448 38.000 0.009 0.000 1.078 103 I HN 0.056 nan 8.210 nan 0.000 0.417 104 A N 0.386 123.217 122.820 0.019 0.000 1.940 104 A HA -0.236 4.085 4.320 0.000 0.000 0.219 104 A C 2.339 179.938 177.584 0.025 0.000 1.176 104 A CA 2.431 54.483 52.037 0.025 0.000 0.631 104 A CB -1.349 17.672 19.000 0.036 0.000 0.814 104 A HN 0.521 nan 8.150 nan 0.000 0.446 105 T N -4.074 110.494 114.554 0.025 0.000 3.129 105 T HA 0.393 4.743 4.350 0.000 0.000 0.251 105 T C 1.264 175.974 174.700 0.018 0.000 1.117 105 T CA 0.982 63.095 62.100 0.022 0.000 1.034 105 T CB -0.194 68.687 68.868 0.022 0.000 0.968 105 T HN 1.746 nan 8.240 nan 0.000 0.526 106 G N 1.585 110.396 108.800 0.018 0.000 2.198 106 G HA2 -0.222 3.738 3.960 0.000 0.000 0.257 106 G HA3 -0.222 3.738 3.960 0.000 0.000 0.257 106 G C 0.385 175.294 174.900 0.016 0.000 1.042 106 G CA 0.272 45.381 45.100 0.016 0.000 0.791 106 G HN 0.529 nan 8.290 nan 0.000 0.502 107 D N -0.188 120.223 120.400 0.019 0.000 2.305 107 D HA 0.399 5.039 4.640 0.000 0.000 0.206 107 D C 1.451 177.766 176.300 0.025 0.000 0.974 107 D CA 1.472 55.484 54.000 0.020 0.000 0.871 107 D CB 0.471 41.285 40.800 0.023 0.000 0.947 107 D HN 0.941 nan 8.370 nan 0.000 0.516 108 A N -0.879 121.956 122.820 0.026 0.000 2.594 108 A HA 0.576 4.897 4.320 0.000 0.000 0.291 108 A C 0.363 177.958 177.584 0.018 0.000 1.105 108 A CA -0.380 51.673 52.037 0.026 0.000 0.694 108 A CB 1.800 20.820 19.000 0.034 0.000 1.291 108 A HN -0.123 nan 8.150 nan 0.000 0.410 109 S N -0.643 115.066 115.700 0.015 0.000 2.691 109 S HA 0.437 4.907 4.470 0.000 0.000 0.241 109 S C 0.278 174.883 174.600 0.008 0.000 1.077 109 S CA 0.388 58.595 58.200 0.011 0.000 0.900 109 S CB 0.084 63.290 63.200 0.011 0.000 0.805 109 S HN 0.533 nan 8.310 nan 0.000 0.529 110 I N 2.446 123.021 120.570 0.008 0.000 2.498 110 I HA 0.459 4.629 4.170 0.000 0.000 0.290 110 I C -1.420 174.696 176.117 -0.001 0.000 1.032 110 I CA -0.463 60.838 61.300 0.003 0.000 1.073 110 I CB 1.988 39.989 38.000 0.003 0.000 1.251 110 I HN 0.121 nan 8.210 nan 0.000 0.426 111 I N 6.249 126.813 120.570 -0.011 0.000 2.619 111 I HA 0.396 4.567 4.170 0.000 0.000 0.292 111 I C -0.443 175.648 176.117 -0.042 0.000 1.100 111 I CA -0.727 60.557 61.300 -0.026 0.000 1.043 111 I CB 2.401 40.383 38.000 -0.031 0.000 1.239 111 I HN 0.098 nan 8.210 nan 0.000 0.420 112 V N 4.314 124.192 119.914 -0.060 0.000 2.435 112 V HA 0.891 5.012 4.120 0.000 0.000 0.290 112 V C 0.159 176.187 176.094 -0.110 0.000 1.030 112 V CA -0.444 61.817 62.300 -0.065 0.000 0.881 112 V CB 1.524 33.317 31.823 -0.050 0.000 0.983 112 V HN 0.917 nan 8.190 nan 0.000 0.445 113 A N 2.911 125.670 122.820 -0.102 0.000 2.594 113 A HA 1.037 5.357 4.320 0.000 0.000 0.295 113 A C -0.006 177.512 177.584 -0.110 0.000 1.071 113 A CA 0.120 52.069 52.037 -0.146 0.000 0.685 113 A CB 2.033 20.930 19.000 -0.171 0.000 1.285 113 A HN 1.648 nan 8.150 nan 0.000 0.405 114 G N -0.644 108.079 108.800 -0.129 0.000 2.564 114 G HA2 0.668 4.628 3.960 0.000 0.000 0.139 114 G HA3 0.668 4.628 3.960 0.000 0.000 0.139 114 G C -0.081 174.761 174.900 -0.097 0.000 1.147 114 G CA 0.487 45.535 45.100 -0.088 0.000 1.031 114 G HN 2.172 nan 8.290 nan 0.000 0.482 115 G N -0.742 108.014 108.800 -0.073 0.000 2.682 115 G HA2 0.803 4.763 3.960 0.000 0.000 0.290 115 G HA3 0.803 4.763 3.960 0.000 0.000 0.290 115 G C -0.739 174.118 174.900 -0.071 0.000 1.425 115 G CA 0.098 45.153 45.100 -0.075 0.000 0.807 115 G HN 1.619 nan 8.290 nan 0.000 0.482 116 M N -0.881 118.677 119.600 -0.070 0.000 2.465 116 M HA 0.911 5.392 4.480 0.000 0.000 0.284 116 M C -1.870 174.388 176.300 -0.069 0.000 1.212 116 M CA -0.917 54.337 55.300 -0.077 0.000 0.910 116 M CB 2.752 35.305 32.600 -0.078 0.000 1.725 116 M HN 0.475 nan 8.290 nan 0.000 0.477 117 E N 0.611 120.764 120.200 -0.077 0.000 2.363 117 E HA 0.537 4.888 4.350 0.000 0.000 0.281 117 E C -1.993 174.577 176.600 -0.051 0.000 0.953 117 E CA -0.196 56.167 56.400 -0.062 0.000 0.778 117 E CB 2.608 32.266 29.700 -0.071 0.000 1.220 117 E HN 0.714 nan 8.360 nan 0.000 0.431 118 S N 4.529 120.212 115.700 -0.028 0.000 2.542 118 S HA 0.304 4.774 4.470 0.000 0.000 0.245 118 S C 0.537 175.157 174.600 0.035 0.000 1.325 118 S CA -0.352 57.851 58.200 0.005 0.000 1.176 118 S CB 0.079 63.278 63.200 -0.001 0.000 1.045 118 S HN 0.671 nan 8.310 nan 0.000 0.481 119 M N 1.768 121.401 119.600 0.055 0.000 2.254 119 M HA -0.027 4.454 4.480 0.000 0.000 0.265 119 M C 2.273 178.733 176.300 0.267 0.000 1.066 119 M CA 1.022 56.372 55.300 0.082 0.000 1.123 119 M CB -0.430 32.157 32.600 -0.022 0.000 1.388 119 M HN 0.544 nan 8.290 nan 0.000 0.425 120 S N 0.415 116.296 115.700 0.301 0.000 2.370 120 S HA -0.067 4.404 4.470 0.000 0.000 0.226 120 S C 1.717 176.365 174.600 0.079 0.000 1.033 120 S CA 1.180 59.483 58.200 0.172 0.000 1.011 120 S CB -0.114 63.116 63.200 0.051 0.000 0.852 120 S HN 0.414 nan 8.310 nan 0.000 0.457 121 M N 0.935 120.575 119.600 0.068 0.000 2.618 121 M HA 0.253 4.733 4.480 0.000 0.000 0.240 121 M C 0.640 176.967 176.300 0.045 0.000 1.123 121 M CA -0.087 55.239 55.300 0.043 0.000 1.060 121 M CB -1.324 31.296 32.600 0.033 0.000 1.535 121 M HN 0.145 nan 8.290 nan 0.000 0.507 122 A N 2.853 125.706 122.820 0.054 0.000 2.492 122 A HA 0.396 4.716 4.320 0.000 0.000 0.254 122 A C -2.052 175.531 177.584 -0.001 0.000 1.091 122 A CA -0.831 51.218 52.037 0.020 0.000 0.768 122 A CB -0.613 18.389 19.000 0.003 0.000 1.028 122 A HN 0.142 nan 8.150 nan 0.000 0.498 123 P HA 0.380 nan 4.420 nan 0.000 0.277 123 P C -0.684 176.582 177.300 -0.057 0.000 1.271 123 P CA -0.263 62.850 63.100 0.022 0.000 0.795 123 P CB 0.448 32.180 31.700 0.053 0.000 1.101 124 H N -1.607 117.494 119.070 0.052 0.000 2.463 124 H HA 0.557 5.113 4.556 0.001 0.000 0.332 124 H C -0.059 175.308 175.328 0.064 0.000 1.127 124 H CA -0.018 56.063 56.048 0.056 0.000 1.238 124 H CB 0.632 30.424 29.762 0.050 0.000 1.478 124 H HN 0.611 nan 8.280 nan 0.000 0.499 125 C N 1.268 120.684 119.300 0.193 0.000 3.241 125 C HA 0.969 5.429 4.460 0.000 0.000 0.312 125 C C -1.080 174.015 174.990 0.175 0.000 1.350 125 C CA -0.731 58.378 59.018 0.152 0.000 1.415 125 C CB 0.721 28.518 27.740 0.096 0.000 1.770 125 C HN 0.996 nan 8.230 nan 0.000 0.466 126 A N 0.628 123.553 122.820 0.174 0.000 2.488 126 A HA 0.651 4.971 4.320 0.000 0.000 0.295 126 A C -1.107 176.556 177.584 0.131 0.000 1.045 126 A CA -0.196 51.956 52.037 0.192 0.000 0.703 126 A CB 0.637 19.828 19.000 0.319 0.000 1.271 126 A HN 1.272 nan 8.150 nan 0.000 0.400 127 H N 3.581 122.649 119.070 -0.004 0.000 2.934 127 H HA 0.455 5.011 4.556 0.001 0.000 0.273 127 H C -0.641 174.617 175.328 -0.117 0.000 1.121 127 H CA -0.029 55.994 56.048 -0.043 0.000 1.451 127 H CB 0.506 30.248 29.762 -0.033 0.000 1.469 127 H HN 0.567 nan 8.280 nan 0.000 0.476 128 L N 5.034 126.053 121.223 -0.339 0.000 3.229 128 L HA 0.181 4.522 4.340 0.000 0.000 0.286 128 L C 2.185 178.842 176.870 -0.354 0.000 1.239 128 L CA -0.068 54.534 54.840 -0.396 0.000 1.035 128 L CB 0.193 42.089 42.059 -0.271 0.000 1.408 128 L HN 0.577 nan 8.230 nan 0.000 0.593 129 R N 0.515 120.744 120.500 -0.452 0.000 2.081 129 R HA -0.110 4.230 4.340 0.000 0.000 0.235 129 R C 2.231 178.395 176.300 -0.228 0.000 1.131 129 R CA 1.734 57.682 56.100 -0.254 0.000 0.960 129 R CB -0.240 29.982 30.300 -0.130 0.000 0.856 129 R HN 0.433 nan 8.270 nan 0.000 0.436 130 G N -0.567 108.052 108.800 -0.302 0.000 2.418 130 G HA2 0.089 4.050 3.960 0.000 0.000 0.217 130 G HA3 0.089 4.050 3.960 0.000 0.000 0.217 130 G C 0.390 175.197 174.900 -0.155 0.000 1.158 130 G CA 0.736 45.726 45.100 -0.183 0.000 0.771 130 G HN 0.660 nan 8.290 nan 0.000 0.545 131 G N -2.149 106.532 108.800 -0.198 0.000 2.640 131 G HA2 0.185 4.145 3.960 0.000 0.000 0.686 131 G HA3 0.185 4.145 3.960 0.000 0.000 0.686 131 G C -0.994 173.804 174.900 -0.171 0.000 1.229 131 G CA -0.463 44.540 45.100 -0.161 0.000 0.796 131 G HN 0.766 nan 8.290 nan 0.000 0.654 132 V N 3.851 123.664 119.914 -0.168 0.000 2.350 132 V HA 0.333 4.453 4.120 0.000 0.000 0.276 132 V C 1.324 177.393 176.094 -0.041 0.000 1.028 132 V CA -0.388 61.836 62.300 -0.126 0.000 0.860 132 V CB 1.470 33.193 31.823 -0.167 0.000 0.990 132 V HN 0.814 nan 8.190 nan 0.000 0.453 133 K N 4.494 124.878 120.400 -0.028 0.000 2.167 133 K HA 0.132 4.452 4.320 0.000 0.000 0.203 133 K C 0.378 176.986 176.600 0.013 0.000 1.052 133 K CA 0.928 57.210 56.287 -0.008 0.000 0.956 133 K CB 0.207 32.702 32.500 -0.008 0.000 0.735 133 K HN 0.715 nan 8.250 nan 0.000 0.451 134 M N -1.640 117.975 119.600 0.025 0.000 2.426 134 M HA 0.430 4.910 4.480 0.000 0.000 0.289 134 M C -1.372 174.961 176.300 0.055 0.000 1.168 134 M CA 0.168 55.490 55.300 0.037 0.000 0.933 134 M CB 2.506 35.120 32.600 0.023 0.000 1.750 134 M HN 0.244 nan 8.290 nan 0.000 0.494 135 G N 2.131 110.970 108.800 0.064 0.000 2.629 135 G HA2 -0.003 3.957 3.960 0.000 0.000 0.686 135 G HA3 -0.003 3.957 3.960 0.000 0.000 0.686 135 G C -1.519 173.450 174.900 0.115 0.000 1.232 135 G CA -0.492 44.652 45.100 0.073 0.000 0.803 135 G HN 0.943 nan 8.290 nan 0.000 0.638 136 D N -0.477 119.968 120.400 0.075 0.000 2.354 136 D HA 0.624 5.264 4.640 0.000 0.000 0.238 136 D C 0.637 177.034 176.300 0.162 0.000 1.250 136 D CA 1.317 55.340 54.000 0.037 0.000 0.911 136 D CB 0.396 41.187 40.800 -0.016 0.000 1.163 136 D HN 0.858 nan 8.370 nan 0.000 0.456 137 F N -2.833 117.122 119.950 0.009 0.000 2.668 137 F HA 0.524 5.051 4.527 -0.000 0.000 0.309 137 F C -0.649 175.163 175.800 0.020 0.000 1.117 137 F CA -1.302 56.706 58.000 0.014 0.000 0.951 137 F CB 1.138 40.145 39.000 0.011 0.000 1.323 137 F HN -0.103 nan 8.300 nan 0.000 0.451 138 K N 1.968 122.474 120.400 0.176 0.000 2.144 138 K HA 0.521 4.841 4.320 0.000 0.000 0.270 138 K C -0.815 175.872 176.600 0.145 0.000 1.005 138 K CA -0.885 55.449 56.287 0.079 0.000 0.932 138 K CB 1.022 33.588 32.500 0.109 0.000 1.021 138 K HN 0.561 nan 8.250 nan 0.000 0.462 139 M N 4.042 123.680 119.600 0.064 0.000 2.044 139 M HA 0.294 4.775 4.480 0.000 0.000 0.333 139 M C -0.815 175.616 176.300 0.218 0.000 1.004 139 M CA -0.824 54.554 55.300 0.130 0.000 0.954 139 M CB 0.729 33.339 32.600 0.017 0.000 1.468 139 M HN 0.397 nan 8.290 nan 0.000 0.414 140 I N 2.465 123.166 120.570 0.218 0.000 2.441 140 I HA 0.099 4.269 4.170 0.000 0.000 0.287 140 I C 0.628 176.838 176.117 0.155 0.000 1.049 140 I CA -0.325 61.088 61.300 0.187 0.000 1.381 140 I CB 0.534 38.602 38.000 0.114 0.000 1.409 140 I HN 0.490 nan 8.210 nan 0.000 0.523 141 D N 4.901 125.344 120.400 0.072 0.000 2.338 141 D HA 0.012 4.652 4.640 0.000 0.000 0.255 141 D C 1.323 177.520 176.300 -0.172 0.000 1.237 141 D CA -0.051 53.729 54.000 -0.366 0.000 0.883 141 D CB 1.056 41.759 40.800 -0.161 0.000 1.087 141 D HN 0.682 nan 8.370 nan 0.000 0.485 142 T N 1.383 115.841 114.554 -0.160 0.000 2.977 142 T HA -0.197 4.153 4.350 0.000 0.000 0.271 142 T C 1.917 176.570 174.700 -0.078 0.000 1.105 142 T CA 0.664 62.715 62.100 -0.081 0.000 1.116 142 T CB -0.143 68.692 68.868 -0.055 0.000 0.878 142 T HN 0.490 nan 8.240 nan 0.000 0.509 143 M N 0.406 119.951 119.600 -0.092 0.000 2.132 143 M HA 0.019 4.499 4.480 0.000 0.000 0.263 143 M C 1.797 178.047 176.300 -0.084 0.000 1.065 143 M CA 1.626 56.878 55.300 -0.080 0.000 1.122 143 M CB -0.120 32.442 32.600 -0.064 0.000 1.365 143 M HN 0.173 nan 8.290 nan 0.000 0.411 144 I N 0.188 120.722 120.570 -0.060 0.000 2.406 144 I HA -0.169 4.001 4.170 0.000 0.000 0.249 144 I C 2.272 178.362 176.117 -0.045 0.000 1.122 144 I CA 1.134 62.411 61.300 -0.038 0.000 1.431 144 I CB -1.134 36.884 38.000 0.030 0.000 1.087 144 I HN 0.317 nan 8.210 nan 0.000 0.424 145 K N 1.530 121.909 120.400 -0.036 0.000 2.067 145 K HA -0.089 4.231 4.320 0.000 0.000 0.203 145 K C 1.451 178.018 176.600 -0.056 0.000 1.048 145 K CA 1.499 57.766 56.287 -0.033 0.000 0.954 145 K CB -0.097 32.395 32.500 -0.013 0.000 0.737 145 K HN 0.049 nan 8.250 nan 0.000 0.444 146 D N -0.886 119.479 120.400 -0.058 0.000 2.347 146 D HA 0.070 4.710 4.640 0.000 0.000 0.213 146 D C 1.352 177.611 176.300 -0.068 0.000 0.985 146 D CA 1.109 55.072 54.000 -0.060 0.000 0.879 146 D CB 0.651 41.422 40.800 -0.049 0.000 0.919 146 D HN 0.482 nan 8.370 nan 0.000 0.526 147 G N -0.567 108.184 108.800 -0.082 0.000 2.739 147 G HA2 0.125 4.085 3.960 0.000 0.000 0.200 147 G HA3 0.125 4.085 3.960 0.000 0.000 0.200 147 G C 1.206 176.036 174.900 -0.116 0.000 1.069 147 G CA -0.123 44.920 45.100 -0.094 0.000 0.768 147 G HN 0.183 nan 8.290 nan 0.000 0.565 148 L N 1.050 122.177 121.223 -0.159 0.000 2.858 148 L HA 0.315 4.656 4.340 0.000 0.000 0.251 148 L C 0.108 176.806 176.870 -0.287 0.000 1.149 148 L CA 0.159 54.834 54.840 -0.276 0.000 0.955 148 L CB 1.284 43.072 42.059 -0.452 0.000 1.289 148 L HN -0.060 nan 8.230 nan 0.000 0.542 149 T N -0.106 114.369 114.554 -0.132 0.000 2.771 149 T HA 0.155 4.506 4.350 0.000 0.000 0.281 149 T C -0.558 174.127 174.700 -0.026 0.000 0.982 149 T CA -0.348 61.725 62.100 -0.045 0.000 0.978 149 T CB 1.867 70.724 68.868 -0.018 0.000 0.930 149 T HN -0.013 nan 8.240 nan 0.000 0.447 150 D N 2.207 122.631 120.400 0.039 0.000 2.450 150 D HA 0.307 4.948 4.640 0.000 0.000 0.247 150 D C 1.090 177.327 176.300 -0.105 0.000 1.162 150 D CA -0.123 53.893 54.000 0.027 0.000 0.879 150 D CB 0.743 41.618 40.800 0.125 0.000 1.163 150 D HN 0.538 nan 8.370 nan 0.000 0.472 151 A N 3.286 125.935 122.820 -0.284 0.000 2.066 151 A HA -0.038 4.282 4.320 0.000 0.000 0.218 151 A C 1.363 178.605 177.584 -0.571 0.000 1.157 151 A CA 0.748 52.487 52.037 -0.496 0.000 0.670 151 A CB -0.401 18.073 19.000 -0.877 0.000 0.804 151 A HN 0.642 nan 8.150 nan 0.000 0.453 152 F N -3.127 116.766 119.950 -0.096 0.000 2.505 152 F HA 0.181 4.708 4.527 0.001 0.000 0.289 152 F C 1.617 177.108 175.800 -0.514 0.000 1.101 152 F CA 0.487 58.331 58.000 -0.261 0.000 1.446 152 F CB -0.251 38.613 39.000 -0.226 0.000 1.123 152 F HN 0.206 nan 8.300 nan 0.000 0.564 153 Y N -0.402 119.808 120.300 -0.149 0.000 2.449 153 Y HA 0.391 4.941 4.550 0.000 0.000 0.254 153 Y C 2.002 177.623 175.900 -0.465 0.000 1.140 153 Y CA 0.123 57.961 58.100 -0.437 0.000 1.272 153 Y CB 0.129 37.997 38.460 -0.988 0.000 1.114 153 Y HN 0.130 nan 8.280 nan 0.000 0.525 154 G N 0.029 108.714 108.800 -0.192 0.000 2.189 154 G HA2 -0.349 3.611 3.960 0.000 0.000 0.267 154 G HA3 -0.349 3.611 3.960 0.000 0.000 0.267 154 G C -0.085 174.842 174.900 0.045 0.000 0.975 154 G CA 0.651 45.706 45.100 -0.076 0.000 0.644 154 G HN 0.420 nan 8.290 nan 0.000 0.537 155 Y N -0.654 119.728 120.300 0.137 0.000 2.568 155 Y HA 0.835 5.386 4.550 0.000 0.000 0.327 155 Y C 0.481 176.464 175.900 0.138 0.000 1.163 155 Y CA -2.975 55.206 58.100 0.135 0.000 1.219 155 Y CB 0.276 38.808 38.460 0.120 0.000 1.308 155 Y HN 0.269 nan 8.280 nan 0.000 0.503 156 H N 1.972 121.219 119.070 0.294 0.000 2.607 156 H HA 0.179 4.736 4.556 0.000 0.000 0.367 156 H C 1.096 176.419 175.328 -0.008 0.000 1.181 156 H CA -0.350 55.785 56.048 0.145 0.000 1.402 156 H CB 1.156 31.034 29.762 0.193 0.000 1.474 156 H HN 0.803 nan 8.280 nan 0.000 0.596 157 M N 2.893 122.616 119.600 0.205 0.000 2.089 157 M HA -0.150 4.330 4.480 0.000 0.000 0.257 157 M C 2.380 178.472 176.300 -0.348 0.000 1.071 157 M CA 1.736 57.096 55.300 0.101 0.000 1.096 157 M CB -1.851 30.900 32.600 0.252 0.000 1.330 157 M HN 0.833 nan 8.290 nan 0.000 0.403 158 G N -0.359 108.003 108.800 -0.729 0.000 2.556 158 G HA2 -0.294 3.666 3.960 0.000 0.000 0.220 158 G HA3 -0.294 3.666 3.960 0.000 0.000 0.220 158 G C 1.570 175.787 174.900 -1.138 0.000 1.156 158 G CA 1.916 45.791 45.100 -2.042 0.000 0.766 158 G HN 0.442 nan 8.290 nan 0.000 0.583 159 T N 0.777 114.911 114.554 -0.701 0.000 2.684 159 T HA -0.192 4.158 4.350 0.000 0.000 0.267 159 T C 2.806 177.161 174.700 -0.574 0.000 1.036 159 T CA 2.600 64.350 62.100 -0.584 0.000 1.148 159 T CB -0.733 67.655 68.868 -0.800 0.000 0.863 159 T HN 0.648 nan 8.240 nan 0.000 0.436 160 T N 1.066 115.361 114.554 -0.432 0.000 2.759 160 T HA -0.092 4.258 4.350 0.000 0.000 0.269 160 T C 2.153 176.660 174.700 -0.321 0.000 1.042 160 T CA 1.478 63.422 62.100 -0.259 0.000 1.140 160 T CB -0.564 68.255 68.868 -0.081 0.000 0.864 160 T HN 0.335 nan 8.240 nan 0.000 0.455 161 A N 1.785 124.270 122.820 -0.558 0.000 1.877 161 A HA -0.088 4.232 4.320 0.000 0.000 0.216 161 A C 2.479 179.869 177.584 -0.323 0.000 1.186 161 A CA 1.604 53.303 52.037 -0.562 0.000 0.620 161 A CB -0.656 17.687 19.000 -1.094 0.000 0.822 161 A HN 0.531 nan 8.150 nan 0.000 0.443 162 E N 0.452 120.447 120.200 -0.342 0.000 2.085 162 E HA -0.183 4.167 4.350 0.000 0.000 0.194 162 E C 1.779 178.288 176.600 -0.152 0.000 0.994 162 E CA 1.278 57.556 56.400 -0.204 0.000 0.801 162 E CB -0.439 29.148 29.700 -0.188 0.000 0.743 162 E HN 0.594 nan 8.360 nan 0.000 0.453 163 N N 0.495 119.084 118.700 -0.185 0.000 2.120 163 N HA -0.125 4.615 4.740 0.000 0.000 0.188 163 N C 2.053 177.538 175.510 -0.042 0.000 1.024 163 N CA 0.978 53.957 53.050 -0.118 0.000 0.852 163 N CB -0.499 37.910 38.487 -0.130 0.000 1.003 163 N HN 0.031 nan 8.380 nan 0.000 0.424 164 V N 1.461 121.356 119.914 -0.033 0.000 2.427 164 V HA -0.138 3.982 4.120 0.000 0.000 0.248 164 V C 2.408 178.574 176.094 0.120 0.000 1.051 164 V CA 1.502 63.850 62.300 0.080 0.000 1.048 164 V CB -1.048 30.793 31.823 0.030 0.000 0.666 164 V HN 0.274 nan 8.190 nan 0.000 0.456 165 A N 0.650 123.481 122.820 0.019 0.000 1.842 165 A HA -0.290 4.030 4.320 0.000 0.000 0.217 165 A C 2.259 179.882 177.584 0.065 0.000 1.206 165 A CA 2.400 54.458 52.037 0.035 0.000 0.630 165 A CB -0.661 18.332 19.000 -0.011 0.000 0.839 165 A HN 0.519 nan 8.150 nan 0.000 0.447 166 K N -0.901 119.510 120.400 0.018 0.000 2.032 166 K HA -0.315 4.005 4.320 0.000 0.000 0.218 166 K C 2.460 179.065 176.600 0.008 0.000 1.054 166 K CA 2.111 58.401 56.287 0.004 0.000 0.941 166 K CB -0.358 32.129 32.500 -0.022 0.000 0.720 166 K HN 0.660 nan 8.250 nan 0.000 0.449 167 Q N -0.318 119.487 119.800 0.009 0.000 2.062 167 Q HA -0.210 4.130 4.340 0.000 0.000 0.209 167 Q C 1.638 177.561 176.000 -0.128 0.000 0.996 167 Q CA 1.949 57.721 55.803 -0.052 0.000 0.859 167 Q CB -0.111 28.619 28.738 -0.014 0.000 0.920 167 Q HN 0.441 nan 8.270 nan 0.000 0.415 168 W N 0.474 121.748 121.300 -0.043 0.000 3.180 168 W HA 0.104 4.765 4.660 0.000 0.000 0.254 168 W C 0.141 176.641 176.519 -0.031 0.000 1.318 168 W CA 0.265 57.587 57.345 -0.038 0.000 1.608 168 W CB 0.485 29.920 29.460 -0.043 0.000 1.124 168 W HN 0.235 nan 8.180 nan 0.000 0.694 169 Q N -0.007 119.862 119.800 0.115 0.000 2.468 169 Q HA -0.214 4.126 4.340 0.000 0.000 0.289 169 Q C -0.550 175.504 176.000 0.090 0.000 1.299 169 Q CA 0.563 56.407 55.803 0.070 0.000 0.838 169 Q CB -2.419 26.338 28.738 0.031 0.000 1.195 169 Q HN 0.331 nan 8.270 nan 0.000 0.456 170 L N 1.431 122.716 121.223 0.102 0.000 2.261 170 L HA 0.262 4.602 4.340 0.000 0.000 0.289 170 L C 1.088 177.986 176.870 0.047 0.000 1.059 170 L CA -0.327 54.557 54.840 0.073 0.000 0.816 170 L CB 0.887 42.977 42.059 0.051 0.000 1.191 170 L HN 0.158 nan 8.230 nan 0.000 0.431 171 S N 1.792 117.519 115.700 0.044 0.000 2.603 171 S HA 0.198 4.668 4.470 0.000 0.000 0.268 171 S C 1.049 175.673 174.600 0.040 0.000 1.317 171 S CA -0.756 57.466 58.200 0.037 0.000 1.012 171 S CB 1.691 64.913 63.200 0.037 0.000 0.926 171 S HN 0.670 nan 8.310 nan 0.000 0.539 172 R N 1.338 121.861 120.500 0.037 0.000 2.113 172 R HA -0.178 4.162 4.340 0.000 0.000 0.244 172 R C 1.343 177.673 176.300 0.050 0.000 1.142 172 R CA 2.489 58.614 56.100 0.042 0.000 0.953 172 R CB -1.396 28.925 30.300 0.035 0.000 0.860 172 R HN 0.851 nan 8.270 nan 0.000 0.438 173 D N -0.175 120.252 120.400 0.045 0.000 2.144 173 D HA -0.184 4.456 4.640 0.000 0.000 0.199 173 D C 1.661 177.997 176.300 0.061 0.000 0.984 173 D CA 1.479 55.508 54.000 0.048 0.000 0.834 173 D CB -0.191 40.632 40.800 0.039 0.000 0.955 173 D HN 0.587 nan 8.370 nan 0.000 0.465 174 E N 0.912 121.149 120.200 0.062 0.000 2.106 174 E HA -0.171 4.179 4.350 0.000 0.000 0.192 174 E C 1.996 178.654 176.600 0.097 0.000 0.984 174 E CA 0.719 57.164 56.400 0.075 0.000 0.806 174 E CB 0.162 29.899 29.700 0.061 0.000 0.750 174 E HN 0.276 nan 8.360 nan 0.000 0.458 175 Q N 0.097 119.944 119.800 0.079 0.000 2.083 175 Q HA -0.138 4.202 4.340 0.000 0.000 0.198 175 Q C 1.728 177.813 176.000 0.142 0.000 0.969 175 Q CA 1.282 57.139 55.803 0.091 0.000 0.838 175 Q CB 0.068 28.845 28.738 0.065 0.000 0.900 175 Q HN 0.291 nan 8.270 nan 0.000 0.436 176 D N 0.665 121.130 120.400 0.108 0.000 2.097 176 D HA -0.096 4.544 4.640 0.000 0.000 0.197 176 D C 1.835 178.195 176.300 0.100 0.000 0.984 176 D CA 1.260 55.318 54.000 0.096 0.000 0.826 176 D CB -0.196 40.644 40.800 0.066 0.000 0.973 176 D HN 0.214 nan 8.370 nan 0.000 0.460 177 A N 0.552 123.432 122.820 0.100 0.000 1.892 177 A HA -0.228 4.093 4.320 0.000 0.000 0.218 177 A C 2.193 179.843 177.584 0.111 0.000 1.188 177 A CA 1.415 53.505 52.037 0.087 0.000 0.631 177 A CB -1.193 17.860 19.000 0.089 0.000 0.822 177 A HN 0.295 nan 8.150 nan 0.000 0.447 178 F N 0.807 120.767 119.950 0.018 0.000 2.095 178 F HA -0.109 4.418 4.527 0.000 0.000 0.298 178 F C 2.550 178.356 175.800 0.010 0.000 1.104 178 F CA 1.444 59.453 58.000 0.015 0.000 1.232 178 F CB -0.438 38.574 39.000 0.020 0.000 0.987 178 F HN 0.273 nan 8.300 nan 0.000 0.475 179 A N -0.023 122.919 122.820 0.205 0.000 1.851 179 A HA -0.170 4.150 4.320 0.000 0.000 0.216 179 A C 2.327 179.895 177.584 -0.027 0.000 1.195 179 A CA 2.151 54.250 52.037 0.104 0.000 0.622 179 A CB -1.484 17.599 19.000 0.138 0.000 0.831 179 A HN 0.272 nan 8.150 nan 0.000 0.444 180 V N -0.053 119.856 119.914 -0.009 0.000 2.282 180 V HA -0.327 3.794 4.120 0.000 0.000 0.249 180 V C 3.077 179.119 176.094 -0.087 0.000 1.057 180 V CA 2.246 64.523 62.300 -0.039 0.000 1.032 180 V CB -1.226 30.587 31.823 -0.017 0.000 0.645 180 V HN 0.658 nan 8.190 nan 0.000 0.447 181 A N -0.920 121.826 122.820 -0.124 0.000 1.940 181 A HA -0.262 4.058 4.320 0.000 0.000 0.219 181 A C 2.559 180.008 177.584 -0.224 0.000 1.176 181 A CA 2.344 54.277 52.037 -0.174 0.000 0.631 181 A CB -0.794 18.080 19.000 -0.210 0.000 0.814 181 A HN 0.539 nan 8.150 nan 0.000 0.446 182 S N -1.171 114.346 115.700 -0.304 0.000 2.382 182 S HA -0.192 4.278 4.470 0.000 0.000 0.228 182 S C 2.157 176.675 174.600 -0.136 0.000 1.027 182 S CA 1.540 59.585 58.200 -0.259 0.000 0.991 182 S CB -0.368 62.660 63.200 -0.287 0.000 0.823 182 S HN 0.592 nan 8.310 nan 0.000 0.469 183 Q N 1.262 120.993 119.800 -0.115 0.000 2.046 183 Q HA -0.041 4.300 4.340 0.000 0.000 0.200 183 Q C 2.043 177.984 176.000 -0.097 0.000 0.975 183 Q CA 1.507 57.251 55.803 -0.098 0.000 0.836 183 Q CB -0.863 27.821 28.738 -0.090 0.000 0.896 183 Q HN 0.724 nan 8.270 nan 0.000 0.428 184 N N 0.666 119.309 118.700 -0.096 0.000 2.043 184 N HA -0.161 4.579 4.740 0.000 0.000 0.193 184 N C 1.791 177.248 175.510 -0.088 0.000 1.037 184 N CA 1.036 54.032 53.050 -0.090 0.000 0.851 184 N CB -0.050 38.391 38.487 -0.078 0.000 1.027 184 N HN 0.174 nan 8.380 nan 0.000 0.422 185 K N 0.754 121.099 120.400 -0.091 0.000 2.057 185 K HA -0.067 4.253 4.320 0.000 0.000 0.207 185 K C 2.150 178.728 176.600 -0.037 0.000 1.049 185 K CA 1.192 57.433 56.287 -0.076 0.000 0.931 185 K CB -0.098 32.351 32.500 -0.086 0.000 0.714 185 K HN 0.173 nan 8.250 nan 0.000 0.440 186 A N 1.355 124.175 122.820 0.000 0.000 1.969 186 A HA -0.197 4.124 4.320 0.000 0.000 0.218 186 A C 2.064 179.702 177.584 0.089 0.000 1.169 186 A CA 1.417 53.530 52.037 0.127 0.000 0.635 186 A CB -0.327 18.727 19.000 0.090 0.000 0.810 186 A HN 0.397 nan 8.150 nan 0.000 0.445 187 E N 0.086 120.248 120.200 -0.063 0.000 2.047 187 E HA -0.098 4.252 4.350 0.000 0.000 0.191 187 E C 2.146 178.672 176.600 -0.123 0.000 0.987 187 E CA 0.968 57.261 56.400 -0.179 0.000 0.799 187 E CB -0.254 29.271 29.700 -0.292 0.000 0.752 187 E HN 0.495 nan 8.360 nan 0.000 0.449 188 A N 1.538 124.298 122.820 -0.100 0.000 1.877 188 A HA -0.131 4.189 4.320 0.000 0.000 0.216 188 A C 2.465 179.979 177.584 -0.118 0.000 1.186 188 A CA 2.020 54.000 52.037 -0.095 0.000 0.620 188 A CB -0.958 17.990 19.000 -0.086 0.000 0.822 188 A HN 0.431 nan 8.150 nan 0.000 0.443 189 A N -0.839 121.887 122.820 -0.155 0.000 1.892 189 A HA -0.297 4.024 4.320 0.000 0.000 0.218 189 A C 2.220 179.601 177.584 -0.338 0.000 1.188 189 A CA 2.094 53.922 52.037 -0.347 0.000 0.631 189 A CB -0.721 17.952 19.000 -0.545 0.000 0.822 189 A HN 0.686 nan 8.150 nan 0.000 0.447 190 Q N -0.437 119.326 119.800 -0.061 0.000 2.030 190 Q HA -0.223 4.118 4.340 0.000 0.000 0.204 190 Q C 2.091 178.116 176.000 0.040 0.000 0.986 190 Q CA 1.989 57.876 55.803 0.140 0.000 0.843 190 Q CB -0.143 28.724 28.738 0.214 0.000 0.904 190 Q HN 0.652 nan 8.270 nan 0.000 0.420 191 K N 0.164 120.561 120.400 -0.005 0.000 2.057 191 K HA -0.140 4.180 4.320 0.000 0.000 0.207 191 K C 1.398 177.982 176.600 -0.025 0.000 1.049 191 K CA 1.376 57.662 56.287 -0.001 0.000 0.931 191 K CB -0.037 32.453 32.500 -0.016 0.000 0.714 191 K HN 0.301 nan 8.250 nan 0.000 0.440 192 D N -0.413 119.948 120.400 -0.065 0.000 2.378 192 D HA -0.010 4.630 4.640 0.000 0.000 0.227 192 D C 1.036 177.289 176.300 -0.079 0.000 1.012 192 D CA 0.859 54.814 54.000 -0.075 0.000 0.905 192 D CB 0.101 40.841 40.800 -0.100 0.000 0.895 192 D HN 0.444 nan 8.370 nan 0.000 0.532 193 G N 1.022 109.779 108.800 -0.071 0.000 2.148 193 G HA2 -0.395 3.565 3.960 0.000 0.000 0.254 193 G HA3 -0.395 3.565 3.960 0.000 0.000 0.254 193 G C 1.209 176.046 174.900 -0.106 0.000 0.981 193 G CA 0.166 45.234 45.100 -0.053 0.000 0.670 193 G HN 0.334 nan 8.290 nan 0.000 0.528 194 R N -1.120 119.246 120.500 -0.225 0.000 2.193 194 R HA 0.051 4.391 4.340 0.000 0.000 0.229 194 R C 1.658 177.730 176.300 -0.381 0.000 1.110 194 R CA 1.329 57.224 56.100 -0.343 0.000 0.988 194 R CB -0.238 29.764 30.300 -0.498 0.000 0.871 194 R HN 0.480 nan 8.270 nan 0.000 0.458 195 F N 0.251 120.181 119.950 -0.032 0.000 2.754 195 F HA 0.128 4.655 4.527 0.001 0.000 0.297 195 F C 2.155 177.901 175.800 -0.089 0.000 1.122 195 F CA 0.093 58.063 58.000 -0.049 0.000 1.400 195 F CB -0.119 38.866 39.000 -0.025 0.000 1.117 195 F HN -0.166 nan 8.300 nan 0.000 0.587 196 K N 0.695 121.129 120.400 0.057 0.000 2.009 196 K HA -0.207 4.113 4.320 0.000 0.000 0.210 196 K C 1.628 178.170 176.600 -0.097 0.000 1.049 196 K CA 2.051 58.336 56.287 -0.004 0.000 0.929 196 K CB -0.166 32.332 32.500 -0.003 0.000 0.714 196 K HN 0.027 nan 8.250 nan 0.000 0.440 197 D N 0.486 120.790 120.400 -0.160 0.000 2.106 197 D HA -0.227 4.413 4.640 0.000 0.000 0.191 197 D C 1.877 177.765 176.300 -0.687 0.000 0.997 197 D CA 1.869 55.678 54.000 -0.319 0.000 0.834 197 D CB -0.258 40.397 40.800 -0.241 0.000 0.956 197 D HN 0.564 nan 8.370 nan 0.000 0.448 198 E N 0.490 120.181 120.200 -0.850 0.000 2.106 198 E HA -0.121 4.229 4.350 0.000 0.000 0.192 198 E C 0.820 177.224 176.600 -0.328 0.000 0.984 198 E CA 0.441 56.311 56.400 -0.882 0.000 0.806 198 E CB -0.166 29.254 29.700 -0.467 0.000 0.750 198 E HN 0.249 nan 8.360 nan 0.000 0.458 199 I N 2.561 123.032 120.570 -0.166 0.000 2.496 199 I HA 0.049 4.219 4.170 0.000 0.000 0.285 199 I C -0.184 175.904 176.117 -0.048 0.000 1.080 199 I CA -0.443 60.821 61.300 -0.060 0.000 1.404 199 I CB 1.519 39.521 38.000 0.004 0.000 1.403 199 I HN 0.009 nan 8.210 nan 0.000 0.539 200 V N 9.352 129.259 119.914 -0.011 0.000 2.370 200 V HA 0.415 4.536 4.120 0.000 0.000 0.283 200 V C -2.204 173.922 176.094 0.053 0.000 1.023 200 V CA -2.111 60.195 62.300 0.011 0.000 0.857 200 V CB 1.699 33.534 31.823 0.019 0.000 0.985 200 V HN 0.527 nan 8.190 nan 0.000 0.443 201 P HA 0.132 nan 4.420 nan 0.000 0.265 201 P C -1.215 176.153 177.300 0.113 0.000 1.193 201 P CA 0.258 63.409 63.100 0.084 0.000 0.765 201 P CB 0.148 31.876 31.700 0.045 0.000 0.823 202 F N 4.102 124.058 119.950 0.011 0.000 2.436 202 F HA 0.418 4.945 4.527 0.000 0.000 0.340 202 F C -0.355 175.446 175.800 0.001 0.000 1.113 202 F CA -1.073 56.901 58.000 -0.044 0.000 1.022 202 F CB 0.750 39.643 39.000 -0.178 0.000 1.128 202 F HN 0.110 nan 8.300 nan 0.000 0.466 203 I N 7.678 127.775 120.570 -0.788 0.000 2.291 203 I HA 0.123 4.293 4.170 0.000 0.000 0.292 203 I C -0.228 175.565 176.117 -0.541 0.000 1.064 203 I CA -0.504 60.506 61.300 -0.483 0.000 1.269 203 I CB 0.793 38.578 38.000 -0.359 0.000 1.418 203 I HN 0.258 nan 8.210 nan 0.000 0.485 204 V N 7.790 127.640 119.914 -0.106 0.000 2.341 204 V HA 0.018 4.139 4.120 0.000 0.000 0.248 204 V C 0.975 177.071 176.094 0.004 0.000 1.107 204 V CA -0.554 61.800 62.300 0.089 0.000 1.069 204 V CB -0.638 31.347 31.823 0.270 0.000 1.177 204 V HN 0.525 nan 8.190 nan 0.000 0.492 205 K N 4.342 124.711 120.400 -0.052 0.000 2.366 205 K HA 0.058 4.379 4.320 0.000 0.000 0.272 205 K C 0.671 177.271 176.600 0.001 0.000 1.151 205 K CA 0.377 56.640 56.287 -0.041 0.000 1.173 205 K CB 0.403 32.874 32.500 -0.047 0.000 0.853 205 K HN 0.770 nan 8.250 nan 0.000 0.473 206 G N 2.209 111.008 108.800 -0.003 0.000 2.613 206 G HA2 0.370 4.330 3.960 0.000 0.000 0.303 206 G HA3 0.370 4.330 3.960 0.000 0.000 0.303 206 G C 0.731 175.631 174.900 0.001 0.000 1.312 206 G CA -0.475 44.629 45.100 0.007 0.000 1.036 206 G HN 0.493 nan 8.290 nan 0.000 0.513 207 R N -0.799 119.703 120.500 0.003 0.000 2.197 207 R HA 0.185 4.525 4.340 0.000 0.000 0.188 207 R C 1.019 177.318 176.300 -0.001 0.000 1.015 207 R CA 0.287 56.387 56.100 0.001 0.000 1.132 207 R CB -0.169 30.133 30.300 0.003 0.000 1.134 207 R HN 0.418 nan 8.270 nan 0.000 0.560 208 K N 1.644 122.044 120.400 0.000 0.000 2.520 208 K HA 0.294 4.615 4.320 0.000 0.000 0.205 208 K C -0.094 176.505 176.600 -0.002 0.000 1.035 208 K CA 0.515 56.801 56.287 -0.001 0.000 1.188 208 K CB 0.695 33.195 32.500 -0.000 0.000 0.894 208 K HN 0.477 nan 8.250 nan 0.000 0.497 209 G N 1.385 110.184 108.800 -0.003 0.000 2.453 209 G HA2 -0.092 3.869 3.960 0.000 0.000 0.665 209 G HA3 -0.092 3.869 3.960 0.000 0.000 0.665 209 G C -1.825 173.073 174.900 -0.004 0.000 1.411 209 G CA -1.072 44.026 45.100 -0.004 0.000 0.889 209 G HN 0.026 nan 8.290 nan 0.000 0.651 210 D N -0.008 120.386 120.400 -0.010 0.000 2.253 210 D HA 0.691 5.331 4.640 0.000 0.000 0.249 210 D C 0.509 176.805 176.300 -0.005 0.000 1.049 210 D CA 0.094 54.085 54.000 -0.015 0.000 0.929 210 D CB 1.644 42.423 40.800 -0.035 0.000 1.176 210 D HN 0.468 nan 8.370 nan 0.000 0.437 211 I N 0.954 121.527 120.570 0.005 0.000 2.499 211 I HA 0.156 4.326 4.170 0.000 0.000 0.288 211 I C -0.327 175.812 176.117 0.036 0.000 1.048 211 I CA -0.640 60.675 61.300 0.025 0.000 1.062 211 I CB 2.043 40.069 38.000 0.043 0.000 1.238 211 I HN 0.047 nan 8.210 nan 0.000 0.426 212 T N 5.410 119.983 114.554 0.032 0.000 2.767 212 T HA 0.448 4.798 4.350 0.000 0.000 0.288 212 T C -0.052 174.707 174.700 0.099 0.000 0.963 212 T CA -0.500 61.625 62.100 0.042 0.000 1.019 212 T CB 1.555 70.431 68.868 0.014 0.000 0.923 212 T HN 0.192 nan 8.240 nan 0.000 0.468 213 V N 3.927 123.955 119.914 0.191 0.000 2.435 213 V HA 0.452 4.573 4.120 0.000 0.000 0.290 213 V C 0.228 176.445 176.094 0.205 0.000 1.030 213 V CA -0.712 61.720 62.300 0.220 0.000 0.881 213 V CB 1.588 33.609 31.823 0.331 0.000 0.983 213 V HN 1.063 nan 8.190 nan 0.000 0.445 214 D N 2.232 122.711 120.400 0.133 0.000 2.563 214 D HA 0.344 4.985 4.640 0.000 0.000 0.256 214 D C -0.132 176.220 176.300 0.088 0.000 1.400 214 D CA 0.223 54.287 54.000 0.105 0.000 0.800 214 D CB 0.840 41.683 40.800 0.073 0.000 1.145 214 D HN 0.604 nan 8.370 nan 0.000 0.501 215 A N 0.275 123.145 122.820 0.083 0.000 2.398 215 A HA 0.465 4.785 4.320 0.000 0.000 0.301 215 A C -0.934 176.673 177.584 0.037 0.000 1.041 215 A CA -0.738 51.339 52.037 0.066 0.000 0.711 215 A CB 1.215 20.256 19.000 0.069 0.000 1.240 215 A HN -0.029 nan 8.150 nan 0.000 0.420 216 D N 2.715 123.115 120.400 0.001 0.000 2.383 216 D HA 0.023 4.663 4.640 0.000 0.000 0.275 216 D C 1.219 177.530 176.300 0.019 0.000 1.344 216 D CA 0.598 54.578 54.000 -0.033 0.000 0.984 216 D CB 0.669 41.367 40.800 -0.170 0.000 1.104 216 D HN 0.767 nan 8.370 nan 0.000 0.524 217 E N 1.381 121.587 120.200 0.010 0.000 2.482 217 E HA -0.209 4.141 4.350 0.000 0.000 0.196 217 E C 1.185 177.848 176.600 0.105 0.000 1.047 217 E CA 0.374 56.791 56.400 0.028 0.000 0.869 217 E CB -0.091 29.588 29.700 -0.034 0.000 0.836 217 E HN 0.450 nan 8.360 nan 0.000 0.520 218 Y N 1.790 122.073 120.300 -0.027 0.000 2.523 218 Y HA 0.238 4.788 4.550 0.000 0.000 0.279 218 Y C 0.475 176.387 175.900 0.020 0.000 1.139 218 Y CA -0.845 57.252 58.100 -0.005 0.000 1.296 218 Y CB 0.262 38.715 38.460 -0.012 0.000 1.045 218 Y HN -0.105 nan 8.280 nan 0.000 0.538 219 I N 3.993 124.551 120.570 -0.020 0.000 2.618 219 I HA 0.016 4.187 4.170 0.000 0.000 0.284 219 I C 0.101 176.216 176.117 -0.005 0.000 1.146 219 I CA 0.233 61.491 61.300 -0.069 0.000 1.425 219 I CB 0.403 38.396 38.000 -0.012 0.000 1.383 219 I HN 0.094 nan 8.210 nan 0.000 0.562 220 R N 4.536 124.992 120.500 -0.073 0.000 2.346 220 R HA 0.509 4.850 4.340 0.000 0.000 0.311 220 R C -1.039 175.315 176.300 0.090 0.000 0.983 220 R CA -0.966 55.157 56.100 0.038 0.000 0.880 220 R CB 0.753 31.017 30.300 -0.061 0.000 1.100 220 R HN 0.454 nan 8.270 nan 0.000 0.453 221 H N 1.174 120.214 119.070 -0.050 0.000 2.646 221 H HA 0.247 4.804 4.556 0.000 0.000 0.325 221 H C 1.176 176.486 175.328 -0.031 0.000 1.075 221 H CA 0.583 56.612 56.048 -0.032 0.000 1.421 221 H CB 1.283 31.033 29.762 -0.020 0.000 1.461 221 H HN 1.009 nan 8.280 nan 0.000 0.525 222 G N 1.898 110.723 108.800 0.042 0.000 2.273 222 G HA2 -0.194 3.767 3.960 0.000 0.000 0.280 222 G HA3 -0.194 3.767 3.960 0.000 0.000 0.280 222 G C 0.403 175.305 174.900 0.004 0.000 1.047 222 G CA 0.058 45.169 45.100 0.018 0.000 0.869 222 G HN 0.938 nan 8.290 nan 0.000 0.502 223 A N 0.311 123.124 122.820 -0.012 0.000 2.522 223 A HA 0.605 4.925 4.320 0.000 0.000 0.256 223 A C 1.032 178.607 177.584 -0.014 0.000 1.086 223 A CA 1.322 53.348 52.037 -0.018 0.000 0.763 223 A CB 0.245 19.224 19.000 -0.036 0.000 1.024 223 A HN 1.916 nan 8.150 nan 0.000 0.502 224 T N 1.273 115.823 114.554 -0.007 0.000 2.934 224 T HA 0.398 4.748 4.350 0.000 0.000 0.283 224 T C 0.893 175.593 174.700 0.001 0.000 1.005 224 T CA -0.518 61.580 62.100 -0.003 0.000 1.041 224 T CB 0.778 69.647 68.868 0.001 0.000 1.042 224 T HN 0.501 nan 8.240 nan 0.000 0.505 225 L N 1.358 122.583 121.223 0.003 0.000 2.179 225 L HA 0.146 4.486 4.340 0.000 0.000 0.208 225 L C 2.127 179.005 176.870 0.012 0.000 1.096 225 L CA 1.687 56.533 54.840 0.010 0.000 0.779 225 L CB -0.679 41.387 42.059 0.011 0.000 0.922 225 L HN 0.755 nan 8.230 nan 0.000 0.443 226 D N -0.772 119.634 120.400 0.009 0.000 2.084 226 D HA -0.178 4.462 4.640 0.000 0.000 0.194 226 D C 2.293 178.599 176.300 0.010 0.000 0.990 226 D CA 1.815 55.821 54.000 0.009 0.000 0.826 226 D CB -0.103 40.701 40.800 0.007 0.000 0.971 226 D HN 0.497 nan 8.370 nan 0.000 0.453 227 S N 0.400 116.105 115.700 0.008 0.000 2.382 227 S HA -0.199 4.271 4.470 0.000 0.000 0.228 227 S C 1.993 176.600 174.600 0.012 0.000 1.027 227 S CA 0.983 59.188 58.200 0.008 0.000 0.991 227 S CB -0.292 62.911 63.200 0.005 0.000 0.823 227 S HN 0.051 nan 8.310 nan 0.000 0.469 228 M N 2.745 122.354 119.600 0.014 0.000 2.117 228 M HA 0.191 4.671 4.480 0.000 0.000 0.262 228 M C 2.132 178.448 176.300 0.027 0.000 1.065 228 M CA 1.439 56.752 55.300 0.023 0.000 1.114 228 M CB -1.099 31.516 32.600 0.025 0.000 1.361 228 M HN 0.445 nan 8.290 nan 0.000 0.408 229 A N -1.289 121.544 122.820 0.023 0.000 2.208 229 A HA -0.035 4.285 4.320 0.000 0.000 0.209 229 A C 1.925 179.519 177.584 0.018 0.000 1.161 229 A CA 0.912 52.962 52.037 0.022 0.000 0.782 229 A CB -0.536 18.476 19.000 0.020 0.000 0.816 229 A HN 0.577 nan 8.150 nan 0.000 0.477 230 K N -0.541 119.868 120.400 0.015 0.000 2.379 230 K HA 0.270 4.590 4.320 0.000 0.000 0.194 230 K C -0.118 176.488 176.600 0.010 0.000 1.031 230 K CA -0.163 56.130 56.287 0.011 0.000 1.037 230 K CB 0.024 32.529 32.500 0.009 0.000 0.824 230 K HN 0.397 nan 8.250 nan 0.000 0.516 231 L N 1.585 122.816 121.223 0.013 0.000 2.467 231 L HA 0.095 4.436 4.340 0.000 0.000 0.270 231 L C 0.458 177.331 176.870 0.005 0.000 1.205 231 L CA -0.244 54.602 54.840 0.010 0.000 0.828 231 L CB 0.256 42.326 42.059 0.018 0.000 1.101 231 L HN -0.020 nan 8.230 nan 0.000 0.479 232 R N 1.618 122.114 120.500 -0.006 0.000 2.500 232 R HA 0.355 4.696 4.340 0.000 0.000 0.277 232 R C -2.329 173.955 176.300 -0.026 0.000 1.026 232 R CA -1.487 54.604 56.100 -0.015 0.000 1.058 232 R CB 0.639 30.924 30.300 -0.025 0.000 1.078 232 R HN 0.328 nan 8.270 nan 0.000 0.509 233 P HA 0.043 nan 4.420 nan 0.000 0.271 233 P C -0.597 176.637 177.300 -0.110 0.000 1.220 233 P CA 0.161 63.245 63.100 -0.026 0.000 0.768 233 P CB 1.267 32.965 31.700 -0.003 0.000 0.848 234 A N 2.425 125.112 122.820 -0.222 0.000 1.970 234 A HA -0.020 4.301 4.320 0.000 0.000 0.216 234 A C 1.216 178.294 177.584 -0.844 0.000 1.170 234 A CA 1.216 52.902 52.037 -0.586 0.000 0.645 234 A CB -0.923 17.535 19.000 -0.903 0.000 0.816 234 A HN 0.479 nan 8.150 nan 0.000 0.447 235 F N -0.629 119.265 119.950 -0.093 0.000 2.480 235 F HA 0.222 4.749 4.527 0.000 0.000 0.280 235 F C 0.618 176.366 175.800 -0.087 0.000 1.002 235 F CA -0.117 57.811 58.000 -0.121 0.000 1.325 235 F CB -0.014 38.871 39.000 -0.190 0.000 1.134 235 F HN 0.034 nan 8.300 nan 0.000 0.646 236 D N 0.945 121.404 120.400 0.099 0.000 2.359 236 D HA 0.134 4.774 4.640 0.000 0.000 0.230 236 D C 0.900 177.203 176.300 0.005 0.000 1.118 236 D CA -0.033 53.984 54.000 0.029 0.000 0.844 236 D CB 1.323 42.126 40.800 0.004 0.000 1.059 236 D HN -0.215 nan 8.370 nan 0.000 0.493 237 K N 2.321 122.719 120.400 -0.002 0.000 2.189 237 K HA -0.211 4.110 4.320 0.000 0.000 0.207 237 K C 0.841 177.438 176.600 -0.006 0.000 1.046 237 K CA 1.403 57.684 56.287 -0.009 0.000 0.928 237 K CB -0.103 32.395 32.500 -0.004 0.000 0.720 237 K HN 0.724 nan 8.250 nan 0.000 0.458 238 E N -1.435 118.764 120.200 -0.001 0.000 2.989 238 E HA 0.311 4.661 4.350 0.000 0.000 0.207 238 E C 0.626 177.227 176.600 0.002 0.000 0.989 238 E CA -0.351 56.050 56.400 0.001 0.000 1.186 238 E CB 0.386 30.087 29.700 0.001 0.000 1.141 238 E HN 0.090 nan 8.360 nan 0.000 0.454 239 G N 0.187 108.990 108.800 0.005 0.000 2.666 239 G HA2 0.179 4.139 3.960 0.000 0.000 0.207 239 G HA3 0.179 4.139 3.960 0.000 0.000 0.207 239 G C 0.397 175.307 174.900 0.017 0.000 1.481 239 G CA 0.396 45.502 45.100 0.008 0.000 1.071 239 G HN 0.143 nan 8.290 nan 0.000 0.572 240 T N -1.758 112.812 114.554 0.027 0.000 3.131 240 T HA 0.257 4.608 4.350 0.000 0.000 0.283 240 T C -0.093 174.645 174.700 0.064 0.000 0.906 240 T CA -0.081 62.041 62.100 0.037 0.000 0.882 240 T CB 0.134 69.016 68.868 0.025 0.000 1.208 240 T HN 0.194 nan 8.240 nan 0.000 0.561 241 V N 3.655 123.626 119.914 0.094 0.000 2.439 241 V HA 0.639 4.759 4.120 0.000 0.000 0.282 241 V C 0.661 176.869 176.094 0.189 0.000 1.039 241 V CA -0.418 61.986 62.300 0.173 0.000 0.913 241 V CB 1.177 33.122 31.823 0.205 0.000 0.983 241 V HN 0.606 nan 8.190 nan 0.000 0.460 242 T N 1.268 115.929 114.554 0.179 0.000 2.858 242 T HA 0.700 5.051 4.350 0.000 0.000 0.285 242 T C 1.048 175.838 174.700 0.150 0.000 1.052 242 T CA -0.043 62.121 62.100 0.107 0.000 1.009 242 T CB 1.924 70.835 68.868 0.072 0.000 1.241 242 T HN 0.620 nan 8.240 nan 0.000 0.542 243 A N 0.270 123.137 122.820 0.078 0.000 1.930 243 A HA 0.229 4.550 4.320 0.000 0.000 0.217 243 A C 2.339 179.995 177.584 0.119 0.000 1.175 243 A CA 1.857 53.953 52.037 0.099 0.000 0.627 243 A CB -1.672 17.359 19.000 0.052 0.000 0.815 243 A HN 1.115 nan 8.150 nan 0.000 0.443 244 G N 0.863 109.717 108.800 0.089 0.000 2.418 244 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 244 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 244 G C 1.041 176.001 174.900 0.100 0.000 1.158 244 G CA 1.223 46.368 45.100 0.075 0.000 0.771 244 G HN 0.780 nan 8.290 nan 0.000 0.545 245 N N 0.127 118.908 118.700 0.135 0.000 2.251 245 N HA 0.501 5.241 4.740 0.000 0.000 0.217 245 N C 0.101 175.730 175.510 0.199 0.000 1.124 245 N CA 0.211 53.358 53.050 0.162 0.000 0.843 245 N CB 0.507 39.087 38.487 0.155 0.000 1.024 245 N HN 0.327 nan 8.380 nan 0.000 0.501 246 A N -0.895 122.041 122.820 0.194 0.000 2.384 246 A HA 0.720 5.040 4.320 0.000 0.000 0.312 246 A C 0.050 177.645 177.584 0.017 0.000 1.113 246 A CA -0.710 51.398 52.037 0.118 0.000 0.779 246 A CB 1.228 20.418 19.000 0.317 0.000 1.307 246 A HN 0.194 nan 8.150 nan 0.000 0.436 247 S N -0.568 115.027 115.700 -0.174 0.000 2.626 247 S HA 0.546 5.016 4.470 0.000 0.000 0.257 247 S C 0.790 175.427 174.600 0.061 0.000 1.288 247 S CA 0.307 58.489 58.200 -0.030 0.000 0.980 247 S CB 0.443 63.556 63.200 -0.146 0.000 0.975 247 S HN 1.381 nan 8.310 nan 0.000 0.577 248 G N -0.168 108.664 108.800 0.053 0.000 2.671 248 G HA2 0.597 4.557 3.960 0.000 0.000 0.275 248 G HA3 0.597 4.557 3.960 0.000 0.000 0.275 248 G C -1.363 173.406 174.900 -0.218 0.000 1.368 248 G CA -0.861 44.156 45.100 -0.139 0.000 1.044 248 G HN 0.694 nan 8.290 nan 0.000 0.543 249 L N 0.918 121.934 121.223 -0.344 0.000 2.280 249 L HA 0.478 4.819 4.340 0.000 0.000 0.287 249 L C -0.590 176.076 176.870 -0.340 0.000 1.023 249 L CA -0.557 54.027 54.840 -0.426 0.000 0.819 249 L CB 1.315 42.858 42.059 -0.859 0.000 1.212 249 L HN 0.496 nan 8.230 nan 0.000 0.420 250 N N 1.083 119.652 118.700 -0.217 0.000 2.972 250 N HA 0.525 5.265 4.740 0.000 0.000 0.262 250 N C -1.843 173.652 175.510 -0.025 0.000 1.478 250 N CA -0.979 52.004 53.050 -0.111 0.000 0.841 250 N CB 1.642 40.030 38.487 -0.165 0.000 1.512 250 N HN 0.384 nan 8.380 nan 0.000 0.548 251 D N -0.712 119.712 120.400 0.040 0.000 2.433 251 D HA 0.747 5.387 4.640 0.000 0.000 0.236 251 D C -0.170 176.199 176.300 0.115 0.000 1.026 251 D CA -0.501 53.552 54.000 0.088 0.000 0.884 251 D CB 2.057 42.966 40.800 0.182 0.000 1.384 251 D HN 0.658 nan 8.370 nan 0.000 0.477 252 G N -0.971 107.832 108.800 0.004 0.000 2.313 252 G HA2 0.616 4.576 3.960 0.000 0.000 0.296 252 G HA3 0.616 4.576 3.960 0.000 0.000 0.296 252 G C -2.051 172.776 174.900 -0.121 0.000 1.356 252 G CA -0.173 44.898 45.100 -0.049 0.000 0.833 252 G HN 0.691 nan 8.290 nan 0.000 0.552 253 A N -1.351 121.390 122.820 -0.130 0.000 2.606 253 A HA 1.174 5.494 4.320 0.000 0.000 0.293 253 A C -0.463 177.079 177.584 -0.071 0.000 1.082 253 A CA 0.228 52.197 52.037 -0.114 0.000 0.685 253 A CB 1.403 20.309 19.000 -0.157 0.000 1.284 253 A HN 2.696 nan 8.150 nan 0.000 0.408 254 A N -0.531 122.260 122.820 -0.049 0.000 2.582 254 A HA 0.959 5.279 4.320 0.000 0.000 0.297 254 A C -0.563 177.011 177.584 -0.018 0.000 1.059 254 A CA 0.320 52.346 52.037 -0.018 0.000 0.705 254 A CB 0.509 19.512 19.000 0.006 0.000 1.279 254 A HN 2.723 nan 8.150 nan 0.000 0.404 255 A N 0.188 123.009 122.820 0.001 0.000 2.567 255 A HA 1.090 5.410 4.320 0.000 0.000 0.289 255 A C -0.499 177.096 177.584 0.018 0.000 1.177 255 A CA -0.130 51.902 52.037 -0.008 0.000 0.694 255 A CB 1.007 19.991 19.000 -0.027 0.000 1.292 255 A HN 2.677 nan 8.150 nan 0.000 0.425 256 A N -0.174 122.644 122.820 -0.004 0.000 2.422 256 A HA 0.680 5.000 4.320 0.000 0.000 0.302 256 A C -1.290 176.287 177.584 -0.013 0.000 1.041 256 A CA -0.302 51.735 52.037 0.000 0.000 0.708 256 A CB 1.089 20.080 19.000 -0.015 0.000 1.257 256 A HN 1.373 nan 8.150 nan 0.000 0.414 257 L N 3.411 124.633 121.223 -0.002 0.000 2.257 257 L HA 0.507 4.848 4.340 0.000 0.000 0.290 257 L C -1.362 175.501 176.870 -0.011 0.000 1.044 257 L CA -0.751 54.085 54.840 -0.007 0.000 0.810 257 L CB 0.621 42.682 42.059 0.004 0.000 1.193 257 L HN 0.560 nan 8.230 nan 0.000 0.425 258 L N 6.444 127.656 121.223 -0.017 0.000 2.334 258 L HA 0.694 5.034 4.340 0.000 0.000 0.273 258 L C -0.016 176.849 176.870 -0.010 0.000 1.013 258 L CA -0.399 54.431 54.840 -0.017 0.000 0.816 258 L CB 1.560 43.603 42.059 -0.027 0.000 1.278 258 L HN 0.774 nan 8.230 nan 0.000 0.431 259 M N -0.231 119.366 119.600 -0.006 0.000 2.895 259 M HA 0.472 4.952 4.480 0.000 0.000 0.271 259 M C -0.559 175.743 176.300 0.003 0.000 1.174 259 M CA -0.743 54.556 55.300 -0.000 0.000 0.816 259 M CB 1.937 34.538 32.600 0.001 0.000 1.647 259 M HN 0.414 nan 8.290 nan 0.000 0.506 260 S N -0.121 115.583 115.700 0.006 0.000 2.576 260 S HA 0.137 4.607 4.470 0.000 0.000 0.276 260 S C 0.714 175.318 174.600 0.008 0.000 1.339 260 S CA 0.505 58.710 58.200 0.008 0.000 1.039 260 S CB 1.225 64.431 63.200 0.010 0.000 0.902 260 S HN 0.984 nan 8.310 nan 0.000 0.516 261 E N 2.492 122.698 120.200 0.010 0.000 2.130 261 E HA -0.220 4.130 4.350 0.000 0.000 0.196 261 E C 2.056 178.662 176.600 0.010 0.000 0.998 261 E CA 1.424 57.830 56.400 0.010 0.000 0.806 261 E CB -0.579 29.130 29.700 0.014 0.000 0.738 261 E HN 0.887 nan 8.360 nan 0.000 0.459 262 A N 0.903 123.729 122.820 0.010 0.000 1.902 262 A HA -0.244 4.076 4.320 0.000 0.000 0.217 262 A C 2.024 179.613 177.584 0.008 0.000 1.181 262 A CA 1.801 53.844 52.037 0.009 0.000 0.623 262 A CB -0.597 18.409 19.000 0.010 0.000 0.818 262 A HN 0.420 nan 8.150 nan 0.000 0.443 263 E N 0.264 120.469 120.200 0.008 0.000 2.031 263 E HA -0.067 4.283 4.350 0.000 0.000 0.193 263 E C 2.036 178.640 176.600 0.006 0.000 0.994 263 E CA 1.728 58.132 56.400 0.007 0.000 0.800 263 E CB -0.506 29.198 29.700 0.007 0.000 0.752 263 E HN 0.431 nan 8.360 nan 0.000 0.447 264 A N 0.301 123.124 122.820 0.006 0.000 1.892 264 A HA -0.271 4.050 4.320 0.000 0.000 0.218 264 A C 2.520 180.107 177.584 0.005 0.000 1.188 264 A CA 2.275 54.315 52.037 0.005 0.000 0.631 264 A CB -1.315 17.686 19.000 0.003 0.000 0.822 264 A HN 0.371 nan 8.150 nan 0.000 0.447 265 S N -0.886 114.817 115.700 0.006 0.000 2.359 265 S HA -0.200 4.271 4.470 0.000 0.000 0.224 265 S C 2.144 176.748 174.600 0.006 0.000 1.035 265 S CA 1.653 59.857 58.200 0.006 0.000 1.018 265 S CB -0.307 62.898 63.200 0.007 0.000 0.876 265 S HN 0.624 nan 8.310 nan 0.000 0.448 266 R N 0.187 120.691 120.500 0.007 0.000 2.127 266 R HA 0.042 4.382 4.340 0.000 0.000 0.238 266 R C 2.399 178.703 176.300 0.006 0.000 1.134 266 R CA 1.338 57.442 56.100 0.006 0.000 0.975 266 R CB -0.149 30.155 30.300 0.006 0.000 0.865 266 R HN 0.323 nan 8.270 nan 0.000 0.447 267 R N -1.039 119.465 120.500 0.006 0.000 2.276 267 R HA 0.096 4.436 4.340 0.000 0.000 0.196 267 R C 1.021 177.325 176.300 0.007 0.000 0.961 267 R CA 0.638 56.742 56.100 0.007 0.000 1.024 267 R CB 0.578 30.883 30.300 0.007 0.000 0.940 267 R HN 0.400 nan 8.270 nan 0.000 0.480 268 G N 0.966 109.770 108.800 0.006 0.000 2.157 268 G HA2 -0.264 3.697 3.960 0.000 0.000 0.248 268 G HA3 -0.264 3.697 3.960 0.000 0.000 0.248 268 G C 0.162 175.066 174.900 0.007 0.000 0.979 268 G CA -0.288 44.816 45.100 0.007 0.000 0.650 268 G HN 0.191 nan 8.290 nan 0.000 0.529 269 I N 1.271 121.845 120.570 0.006 0.000 2.529 269 I HA 0.227 4.398 4.170 0.000 0.000 0.284 269 I C 0.328 176.446 176.117 0.002 0.000 1.082 269 I CA -0.228 61.076 61.300 0.006 0.000 1.406 269 I CB 1.028 39.032 38.000 0.005 0.000 1.405 269 I HN 0.003 nan 8.210 nan 0.000 0.548 270 Q N 6.973 126.774 119.800 0.000 0.000 2.509 270 Q HA 0.371 4.711 4.340 0.000 0.000 0.230 270 Q C -2.240 173.750 176.000 -0.017 0.000 1.089 270 Q CA -1.874 53.926 55.803 -0.005 0.000 0.901 270 Q CB 0.326 29.062 28.738 -0.003 0.000 1.208 270 Q HN 0.347 nan 8.270 nan 0.000 0.529 271 P HA -0.049 nan 4.420 nan 0.000 0.269 271 P C 0.517 177.784 177.300 -0.055 0.000 1.211 271 P CA -0.306 62.776 63.100 -0.031 0.000 0.781 271 P CB 0.750 32.440 31.700 -0.018 0.000 0.877 272 L N 0.234 121.404 121.223 -0.089 0.000 2.509 272 L HA 0.366 4.706 4.340 0.000 0.000 0.222 272 L C 1.085 177.899 176.870 -0.092 0.000 1.123 272 L CA 1.140 55.892 54.840 -0.147 0.000 0.856 272 L CB -0.902 41.009 42.059 -0.246 0.000 0.985 272 L HN 0.669 nan 8.230 nan 0.000 0.456 273 G N -1.158 107.614 108.800 -0.048 0.000 2.338 273 G HA2 0.318 4.278 3.960 0.000 0.000 0.295 273 G HA3 0.318 4.278 3.960 0.000 0.000 0.295 273 G C -1.475 173.430 174.900 0.009 0.000 1.461 273 G CA -0.931 44.164 45.100 -0.009 0.000 0.817 273 G HN -0.100 nan 8.290 nan 0.000 0.556 274 R N -0.028 120.494 120.500 0.037 0.000 2.514 274 R HA 0.636 4.976 4.340 0.000 0.000 0.301 274 R C -0.410 175.914 176.300 0.039 0.000 0.962 274 R CA -0.904 55.219 56.100 0.038 0.000 0.882 274 R CB 1.162 31.493 30.300 0.051 0.000 1.143 274 R HN 0.411 nan 8.270 nan 0.000 0.452 275 I N 6.107 126.692 120.570 0.025 0.000 2.406 275 I HA -0.030 4.141 4.170 0.000 0.000 0.293 275 I C 1.563 177.683 176.117 0.005 0.000 1.101 275 I CA -0.121 61.193 61.300 0.023 0.000 1.334 275 I CB 1.330 39.346 38.000 0.028 0.000 1.421 275 I HN 0.600 nan 8.210 nan 0.000 0.513 276 V N 2.778 122.660 119.914 -0.054 0.000 2.725 276 V HA 0.169 4.289 4.120 0.000 0.000 0.247 276 V C 0.734 176.740 176.094 -0.147 0.000 1.058 276 V CA 1.104 63.325 62.300 -0.132 0.000 1.080 276 V CB -0.131 31.554 31.823 -0.229 0.000 0.713 276 V HN 0.749 nan 8.190 nan 0.000 0.465 277 S N -0.618 115.006 115.700 -0.125 0.000 2.578 277 S HA 0.603 5.073 4.470 0.000 0.000 0.272 277 S C -1.388 173.246 174.600 0.056 0.000 1.145 277 S CA -0.359 57.797 58.200 -0.073 0.000 0.835 277 S CB 1.442 64.501 63.200 -0.235 0.000 1.104 277 S HN 1.302 nan 8.310 nan 0.000 0.458 278 W N 0.675 121.931 121.300 -0.072 0.000 3.062 278 W HA 0.866 5.526 4.660 0.000 0.000 0.336 278 W C -1.515 174.990 176.519 -0.023 0.000 1.224 278 W CA -0.884 56.439 57.345 -0.037 0.000 1.159 278 W CB 1.114 30.562 29.460 -0.020 0.000 1.454 278 W HN 1.445 nan 8.180 nan 0.000 0.569 279 A N 1.188 123.771 122.820 -0.395 0.000 2.612 279 A HA 0.698 5.018 4.320 0.000 0.000 0.293 279 A C -1.674 175.842 177.584 -0.114 0.000 1.075 279 A CA -0.519 51.157 52.037 -0.600 0.000 0.680 279 A CB 1.769 20.547 19.000 -0.371 0.000 1.279 279 A HN 0.669 nan 8.150 nan 0.000 0.411 280 T N 0.556 115.025 114.554 -0.142 0.000 2.991 280 T HA 0.627 4.977 4.350 0.000 0.000 0.303 280 T C -1.496 173.216 174.700 0.021 0.000 1.015 280 T CA -0.194 61.956 62.100 0.083 0.000 1.007 280 T CB 0.951 69.996 68.868 0.294 0.000 1.034 280 T HN 1.230 nan 8.240 nan 0.000 0.446 281 V N 2.667 122.604 119.914 0.038 0.000 3.049 281 V HA 0.877 4.997 4.120 0.000 0.000 0.309 281 V C 0.713 176.832 176.094 0.043 0.000 1.148 281 V CA -1.013 61.301 62.300 0.023 0.000 0.990 281 V CB 2.209 34.032 31.823 0.001 0.000 1.039 281 V HN 0.991 nan 8.190 nan 0.000 0.430 282 G N 0.533 109.353 108.800 0.034 0.000 2.437 282 G HA2 0.776 4.736 3.960 0.000 0.000 0.319 282 G HA3 0.776 4.736 3.960 0.000 0.000 0.319 282 G C -0.594 174.323 174.900 0.029 0.000 1.158 282 G CA -0.120 45.003 45.100 0.038 0.000 0.899 282 G HN 1.353 nan 8.290 nan 0.000 0.502 283 V N -2.052 117.883 119.914 0.034 0.000 3.112 283 V HA 0.604 4.725 4.120 0.000 0.000 0.310 283 V C -0.909 175.201 176.094 0.026 0.000 1.364 283 V CA -1.243 61.075 62.300 0.030 0.000 1.058 283 V CB 1.597 33.444 31.823 0.040 0.000 1.079 283 V HN 0.594 nan 8.190 nan 0.000 0.463 284 D N 1.416 121.830 120.400 0.024 0.000 2.425 284 D HA 0.323 4.963 4.640 0.000 0.000 0.247 284 D C -1.680 174.645 176.300 0.042 0.000 1.147 284 D CA -1.549 52.463 54.000 0.020 0.000 0.879 284 D CB 1.927 42.733 40.800 0.010 0.000 1.179 284 D HN 0.367 nan 8.370 nan 0.000 0.456 285 P HA -0.141 nan 4.420 nan 0.000 0.218 285 P C 0.837 178.189 177.300 0.086 0.000 1.148 285 P CA 1.448 64.636 63.100 0.148 0.000 0.822 285 P CB 0.200 32.086 31.700 0.309 0.000 0.784 286 K N -0.425 119.944 120.400 -0.050 0.000 2.211 286 K HA -0.005 4.315 4.320 0.000 0.000 0.203 286 K C 1.043 177.615 176.600 -0.047 0.000 1.050 286 K CA 1.310 57.511 56.287 -0.143 0.000 0.945 286 K CB -0.217 32.085 32.500 -0.329 0.000 0.732 286 K HN 0.174 nan 8.250 nan 0.000 0.451 287 V N -0.766 119.140 119.914 -0.012 0.000 2.778 287 V HA 0.142 4.262 4.120 0.000 0.000 0.356 287 V C 1.099 177.214 176.094 0.036 0.000 1.283 287 V CA -0.601 61.705 62.300 0.009 0.000 1.247 287 V CB -0.020 31.823 31.823 0.034 0.000 1.408 287 V HN 0.139 nan 8.190 nan 0.000 0.620 288 M N 0.809 120.437 119.600 0.046 0.000 2.255 288 M HA 0.064 4.544 4.480 0.000 0.000 0.259 288 M C 1.722 178.062 176.300 0.067 0.000 1.071 288 M CA 2.643 57.986 55.300 0.070 0.000 1.074 288 M CB -1.396 31.263 32.600 0.098 0.000 1.384 288 M HN 0.315 nan 8.290 nan 0.000 0.415 289 G N -0.185 108.645 108.800 0.051 0.000 2.559 289 G HA2 -0.120 3.840 3.960 0.000 0.000 0.216 289 G HA3 -0.120 3.840 3.960 0.000 0.000 0.216 289 G C 1.537 176.445 174.900 0.013 0.000 1.126 289 G CA 1.075 46.202 45.100 0.045 0.000 0.778 289 G HN 0.726 nan 8.290 nan 0.000 0.543 290 T N -2.161 112.410 114.554 0.028 0.000 3.088 290 T HA 0.198 4.548 4.350 0.000 0.000 0.259 290 T C 2.365 177.086 174.700 0.034 0.000 1.122 290 T CA 1.066 63.184 62.100 0.030 0.000 1.095 290 T CB 0.008 68.936 68.868 0.100 0.000 0.930 290 T HN 0.166 nan 8.240 nan 0.000 0.508 291 G N 3.080 111.908 108.800 0.047 0.000 2.624 291 G HA2 -0.234 3.726 3.960 0.000 0.000 0.221 291 G HA3 -0.234 3.726 3.960 0.000 0.000 0.221 291 G C -0.468 174.464 174.900 0.053 0.000 1.169 291 G CA 1.163 46.296 45.100 0.055 0.000 0.771 291 G HN 0.492 nan 8.290 nan 0.000 0.598 292 P HA -0.046 nan 4.420 nan 0.000 0.218 292 P C 1.917 179.241 177.300 0.041 0.000 1.148 292 P CA 0.694 63.840 63.100 0.076 0.000 0.822 292 P CB -0.078 31.689 31.700 0.112 0.000 0.784 293 I N 0.355 120.921 120.570 -0.006 0.000 2.044 293 I HA -0.237 3.933 4.170 0.000 0.000 0.234 293 I C -0.429 175.671 176.117 -0.028 0.000 1.031 293 I CA 2.406 63.675 61.300 -0.051 0.000 1.305 293 I CB -2.173 35.803 38.000 -0.039 0.000 1.026 293 I HN 0.008 nan 8.210 nan 0.000 0.392 294 P HA -0.190 nan 4.420 nan 0.000 0.215 294 P C 1.331 178.627 177.300 -0.008 0.000 1.153 294 P CA 2.111 65.207 63.100 -0.007 0.000 0.853 294 P CB -0.112 31.590 31.700 0.003 0.000 0.788 295 A N -0.775 122.052 122.820 0.012 0.000 1.929 295 A HA -0.112 4.208 4.320 0.000 0.000 0.216 295 A C 2.339 179.940 177.584 0.028 0.000 1.176 295 A CA 1.885 53.932 52.037 0.016 0.000 0.628 295 A CB -1.376 17.656 19.000 0.054 0.000 0.816 295 A HN 0.131 nan 8.150 nan 0.000 0.444 296 S N -0.199 115.537 115.700 0.060 0.000 2.368 296 S HA -0.135 4.335 4.470 0.000 0.000 0.224 296 S C 2.065 176.699 174.600 0.056 0.000 1.029 296 S CA 1.384 59.648 58.200 0.108 0.000 0.988 296 S CB -0.293 63.025 63.200 0.196 0.000 0.838 296 S HN 0.611 nan 8.310 nan 0.000 0.462 297 R N 1.277 121.779 120.500 0.004 0.000 2.081 297 R HA 0.016 4.356 4.340 0.000 0.000 0.235 297 R C 2.424 178.711 176.300 -0.022 0.000 1.131 297 R CA 0.926 57.019 56.100 -0.010 0.000 0.960 297 R CB -0.198 30.083 30.300 -0.032 0.000 0.856 297 R HN 0.127 nan 8.270 nan 0.000 0.436 298 K N 1.027 121.401 120.400 -0.043 0.000 2.020 298 K HA -0.138 4.182 4.320 0.000 0.000 0.212 298 K C 2.012 178.548 176.600 -0.108 0.000 1.050 298 K CA 1.876 58.113 56.287 -0.083 0.000 0.929 298 K CB -0.377 32.053 32.500 -0.116 0.000 0.714 298 K HN 0.177 nan 8.250 nan 0.000 0.443 299 A N 1.331 124.092 122.820 -0.097 0.000 1.883 299 A HA -0.174 4.146 4.320 0.000 0.000 0.217 299 A C 2.464 179.975 177.584 -0.122 0.000 1.186 299 A CA 1.688 53.651 52.037 -0.122 0.000 0.624 299 A CB -0.722 18.243 19.000 -0.060 0.000 0.822 299 A HN 0.321 nan 8.150 nan 0.000 0.444 300 L N -0.769 120.432 121.223 -0.036 0.000 2.042 300 L HA -0.246 4.094 4.340 0.000 0.000 0.210 300 L C 2.663 179.519 176.870 -0.023 0.000 1.076 300 L CA 2.008 56.857 54.840 0.015 0.000 0.749 300 L CB -0.526 41.609 42.059 0.126 0.000 0.893 300 L HN 0.662 nan 8.230 nan 0.000 0.432 301 E N 0.389 120.570 120.200 -0.033 0.000 2.058 301 E HA -0.273 4.078 4.350 0.000 0.000 0.194 301 E C 2.367 178.919 176.600 -0.080 0.000 0.997 301 E CA 1.379 57.755 56.400 -0.039 0.000 0.801 301 E CB 0.007 29.680 29.700 -0.045 0.000 0.746 301 E HN 0.311 nan 8.360 nan 0.000 0.450 302 R N -0.314 120.108 120.500 -0.131 0.000 2.096 302 R HA -0.060 4.280 4.340 0.000 0.000 0.235 302 R C 2.259 178.447 176.300 -0.186 0.000 1.127 302 R CA 1.196 57.201 56.100 -0.158 0.000 0.968 302 R CB -0.183 29.990 30.300 -0.212 0.000 0.861 302 R HN 0.237 nan 8.270 nan 0.000 0.440 303 A N -0.551 122.102 122.820 -0.279 0.000 2.119 303 A HA 0.157 4.477 4.320 0.000 0.000 0.216 303 A C 1.491 178.897 177.584 -0.297 0.000 1.152 303 A CA 0.954 52.708 52.037 -0.473 0.000 0.708 303 A CB -0.136 18.237 19.000 -1.044 0.000 0.805 303 A HN 0.452 nan 8.150 nan 0.000 0.460 304 G N -3.064 105.680 108.800 -0.093 0.000 2.136 304 G HA2 -0.224 3.736 3.960 0.000 0.000 0.242 304 G HA3 -0.224 3.736 3.960 0.000 0.000 0.242 304 G C -0.214 174.841 174.900 0.260 0.000 0.989 304 G CA 0.239 45.380 45.100 0.069 0.000 0.682 304 G HN 0.349 nan 8.290 nan 0.000 0.522 305 W N 0.540 121.850 121.300 0.018 0.000 2.436 305 W HA 0.739 5.399 4.660 0.000 0.000 0.347 305 W C 0.664 177.199 176.519 0.028 0.000 1.136 305 W CA -1.478 55.883 57.345 0.026 0.000 1.286 305 W CB 0.704 30.186 29.460 0.037 0.000 1.253 305 W HN 0.002 nan 8.180 nan 0.000 0.617 306 K N 1.574 122.127 120.400 0.253 0.000 2.118 306 K HA 0.344 4.665 4.320 0.000 0.000 0.254 306 K C 1.283 177.979 176.600 0.161 0.000 0.961 306 K CA -0.825 55.550 56.287 0.147 0.000 0.876 306 K CB 1.961 34.511 32.500 0.082 0.000 1.077 306 K HN 0.259 nan 8.250 nan 0.000 0.440 307 I N 1.500 122.151 120.570 0.134 0.000 2.208 307 I HA -0.246 3.925 4.170 0.000 0.000 0.245 307 I C 2.107 178.316 176.117 0.153 0.000 1.097 307 I CA 1.827 63.230 61.300 0.172 0.000 1.363 307 I CB -0.613 37.458 38.000 0.118 0.000 1.051 307 I HN 0.986 nan 8.210 nan 0.000 0.413 308 G N 0.613 109.468 108.800 0.092 0.000 2.475 308 G HA2 -0.272 3.688 3.960 0.000 0.000 0.220 308 G HA3 -0.272 3.688 3.960 0.000 0.000 0.220 308 G C 1.160 176.066 174.900 0.009 0.000 1.125 308 G CA 0.918 46.051 45.100 0.054 0.000 0.755 308 G HN 0.351 nan 8.290 nan 0.000 0.565 309 D N 0.307 120.692 120.400 -0.025 0.000 2.219 309 D HA -0.018 4.622 4.640 0.000 0.000 0.205 309 D C 1.391 177.567 176.300 -0.206 0.000 0.970 309 D CA 0.149 54.051 54.000 -0.163 0.000 0.851 309 D CB -0.167 40.449 40.800 -0.307 0.000 0.943 309 D HN 0.264 nan 8.370 nan 0.000 0.488 310 L N 1.748 122.932 121.223 -0.064 0.000 2.499 310 L HA -0.005 4.335 4.340 0.000 0.000 0.273 310 L C 1.236 178.067 176.870 -0.065 0.000 1.195 310 L CA 0.164 54.976 54.840 -0.046 0.000 0.882 310 L CB 0.644 42.767 42.059 0.108 0.000 1.133 310 L HN -0.103 nan 8.230 nan 0.000 0.483 311 D N 2.443 122.786 120.400 -0.094 0.000 2.388 311 D HA 0.158 4.798 4.640 0.000 0.000 0.208 311 D C -0.068 176.194 176.300 -0.064 0.000 1.035 311 D CA 0.549 54.503 54.000 -0.076 0.000 0.875 311 D CB 1.030 41.780 40.800 -0.084 0.000 0.984 311 D HN 0.154 nan 8.370 nan 0.000 0.508 312 L N 0.858 122.043 121.223 -0.064 0.000 2.472 312 L HA 0.364 4.705 4.340 0.000 0.000 0.260 312 L C -1.516 175.280 176.870 -0.122 0.000 0.963 312 L CA -0.807 53.983 54.840 -0.083 0.000 0.829 312 L CB 2.552 44.579 42.059 -0.054 0.000 1.348 312 L HN -0.339 nan 8.230 nan 0.000 0.408 313 V N 2.888 122.669 119.914 -0.222 0.000 2.876 313 V HA 0.642 4.762 4.120 0.000 0.000 0.312 313 V C -0.974 174.962 176.094 -0.263 0.000 1.085 313 V CA -0.707 61.382 62.300 -0.352 0.000 0.945 313 V CB 2.219 33.528 31.823 -0.858 0.000 1.017 313 V HN 0.677 nan 8.190 nan 0.000 0.428 314 E N 2.743 122.827 120.200 -0.193 0.000 2.235 314 E HA 0.626 4.976 4.350 0.000 0.000 0.252 314 E C -0.789 175.759 176.600 -0.088 0.000 0.886 314 E CA -0.380 55.959 56.400 -0.101 0.000 0.767 314 E CB 2.140 31.827 29.700 -0.023 0.000 1.205 314 E HN 0.773 nan 8.360 nan 0.000 0.421 315 A N 3.962 126.737 122.820 -0.075 0.000 2.323 315 A HA 0.304 4.624 4.320 0.000 0.000 0.305 315 A C 0.068 177.678 177.584 0.043 0.000 1.275 315 A CA -0.800 51.251 52.037 0.023 0.000 0.804 315 A CB 0.288 19.332 19.000 0.073 0.000 1.152 315 A HN 0.517 nan 8.150 nan 0.000 0.487 316 N N 1.980 120.694 118.700 0.024 0.000 2.225 316 N HA -0.072 4.668 4.740 0.000 0.000 0.257 316 N C -0.068 175.420 175.510 -0.038 0.000 1.252 316 N CA 0.930 53.964 53.050 -0.027 0.000 0.833 316 N CB 0.398 38.850 38.487 -0.058 0.000 1.068 316 N HN 0.648 nan 8.380 nan 0.000 0.468 317 E N 2.478 122.639 120.200 -0.066 0.000 2.206 317 E HA 0.308 4.658 4.350 0.000 0.000 0.244 317 E C 0.393 176.871 176.600 -0.203 0.000 1.055 317 E CA -0.563 55.818 56.400 -0.032 0.000 0.970 317 E CB 0.518 30.305 29.700 0.144 0.000 1.256 317 E HN 0.624 nan 8.360 nan 0.000 0.456 318 A N 2.956 125.626 122.820 -0.249 0.000 1.851 318 A HA -0.050 4.270 4.320 0.000 0.000 0.216 318 A C 0.327 177.479 177.584 -0.720 0.000 1.195 318 A CA 1.156 52.929 52.037 -0.439 0.000 0.622 318 A CB -0.092 18.834 19.000 -0.123 0.000 0.831 318 A HN 0.450 nan 8.150 nan 0.000 0.444 319 F N -4.199 115.731 119.950 -0.032 0.000 2.588 319 F HA 0.593 5.120 4.527 0.000 0.000 0.310 319 F C 1.074 176.822 175.800 -0.087 0.000 1.082 319 F CA -0.463 57.524 58.000 -0.022 0.000 0.929 319 F CB 1.639 40.612 39.000 -0.043 0.000 1.254 319 F HN 0.128 nan 8.300 nan 0.000 0.455 320 A N 1.860 124.746 122.820 0.111 0.000 1.873 320 A HA -0.109 4.211 4.320 0.000 0.000 0.218 320 A C 2.269 179.706 177.584 -0.244 0.000 1.193 320 A CA 2.448 54.413 52.037 -0.121 0.000 0.629 320 A CB -1.210 17.822 19.000 0.052 0.000 0.826 320 A HN 0.958 nan 8.150 nan 0.000 0.447 321 A N 0.048 122.828 122.820 -0.067 0.000 1.892 321 A HA -0.269 4.052 4.320 0.000 0.000 0.218 321 A C 2.140 179.624 177.584 -0.166 0.000 1.188 321 A CA 2.481 54.458 52.037 -0.101 0.000 0.631 321 A CB -0.676 18.295 19.000 -0.048 0.000 0.822 321 A HN 0.770 nan 8.150 nan 0.000 0.447 322 Q N -0.174 119.569 119.800 -0.096 0.000 2.172 322 Q HA 0.237 4.577 4.340 0.000 0.000 0.200 322 Q C 1.821 177.689 176.000 -0.219 0.000 0.964 322 Q CA 1.923 57.644 55.803 -0.136 0.000 0.855 322 Q CB -1.005 27.728 28.738 -0.008 0.000 0.918 322 Q HN 0.476 nan 8.270 nan 0.000 0.444 323 A N 0.771 123.430 122.820 -0.268 0.000 1.858 323 A HA -0.176 4.144 4.320 0.000 0.000 0.216 323 A C 2.390 179.732 177.584 -0.403 0.000 1.190 323 A CA 1.491 53.328 52.037 -0.334 0.000 0.617 323 A CB -1.259 17.413 19.000 -0.546 0.000 0.827 323 A HN 0.615 nan 8.150 nan 0.000 0.443 324 C N -0.841 118.122 119.300 -0.561 0.000 2.413 324 C HA -0.020 4.440 4.460 0.000 0.000 0.276 324 C C 3.319 178.071 174.990 -0.395 0.000 1.236 324 C CA 0.873 59.658 59.018 -0.388 0.000 1.735 324 C CB -1.545 26.009 27.740 -0.309 0.000 2.031 324 C HN 0.707 nan 8.230 nan 0.000 0.474 325 A N 0.395 122.870 122.820 -0.576 0.000 1.908 325 A HA -0.134 4.186 4.320 0.000 0.000 0.218 325 A C 2.291 179.291 177.584 -0.974 0.000 1.181 325 A CA 2.392 53.724 52.037 -1.175 0.000 0.627 325 A CB -0.781 17.356 19.000 -1.439 0.000 0.818 325 A HN 0.404 nan 8.150 nan 0.000 0.445 326 V N 0.721 120.324 119.914 -0.518 0.000 2.295 326 V HA -0.251 3.869 4.120 0.000 0.000 0.246 326 V C 2.308 178.243 176.094 -0.266 0.000 1.049 326 V CA 2.184 64.298 62.300 -0.309 0.000 1.024 326 V CB -0.995 30.777 31.823 -0.085 0.000 0.648 326 V HN 0.546 nan 8.190 nan 0.000 0.447 327 N N 0.136 118.771 118.700 -0.108 0.000 2.142 327 N HA -0.150 4.591 4.740 0.000 0.000 0.186 327 N C 1.824 177.260 175.510 -0.123 0.000 1.023 327 N CA 1.359 54.436 53.050 0.044 0.000 0.852 327 N CB -0.327 38.297 38.487 0.229 0.000 0.998 327 N HN 0.482 nan 8.380 nan 0.000 0.424 328 K N 0.712 121.006 120.400 -0.178 0.000 2.026 328 K HA -0.139 4.181 4.320 0.000 0.000 0.208 328 K C 1.633 178.169 176.600 -0.106 0.000 1.048 328 K CA 1.400 57.617 56.287 -0.116 0.000 0.929 328 K CB -0.071 32.344 32.500 -0.141 0.000 0.713 328 K HN 0.118 nan 8.250 nan 0.000 0.439 329 D N 0.556 120.809 120.400 -0.246 0.000 2.084 329 D HA -0.149 4.491 4.640 0.000 0.000 0.196 329 D C 2.017 178.214 176.300 -0.172 0.000 0.985 329 D CA 1.134 55.099 54.000 -0.057 0.000 0.826 329 D CB 0.007 40.802 40.800 -0.009 0.000 0.978 329 D HN 0.229 nan 8.370 nan 0.000 0.456 330 L N -0.078 120.908 121.223 -0.395 0.000 2.131 330 L HA -0.014 4.326 4.340 0.000 0.000 0.210 330 L C 2.080 178.687 176.870 -0.438 0.000 1.092 330 L CA 1.121 55.607 54.840 -0.589 0.000 0.759 330 L CB -0.536 40.733 42.059 -1.316 0.000 0.903 330 L HN 0.349 nan 8.230 nan 0.000 0.435 331 G N -1.002 107.605 108.800 -0.321 0.000 2.162 331 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 331 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 331 G C -0.035 174.874 174.900 0.015 0.000 0.976 331 G CA 0.162 45.200 45.100 -0.104 0.000 0.655 331 G HN 0.361 nan 8.290 nan 0.000 0.533 332 W N 0.722 122.036 121.300 0.023 0.000 2.123 332 W HA 0.542 5.202 4.660 0.000 0.000 0.351 332 W C 0.217 176.750 176.519 0.023 0.000 1.292 332 W CA -1.891 55.468 57.345 0.024 0.000 1.263 332 W CB 0.131 29.609 29.460 0.029 0.000 1.165 332 W HN 0.112 nan 8.180 nan 0.000 0.590 333 D N 3.443 124.017 120.400 0.290 0.000 2.389 333 D HA 0.030 4.670 4.640 0.000 0.000 0.263 333 D C -1.011 175.369 176.300 0.135 0.000 1.255 333 D CA -1.848 52.248 54.000 0.161 0.000 0.914 333 D CB 0.980 41.834 40.800 0.090 0.000 1.116 333 D HN 0.042 nan 8.370 nan 0.000 0.502 334 P HA -0.235 nan 4.420 nan 0.000 0.216 334 P C 1.300 178.619 177.300 0.031 0.000 1.154 334 P CA 1.349 64.516 63.100 0.110 0.000 0.865 334 P CB -0.135 31.635 31.700 0.117 0.000 0.789 335 S N -0.280 115.433 115.700 0.020 0.000 2.528 335 S HA -0.126 4.344 4.470 0.000 0.000 0.244 335 S C 1.566 176.145 174.600 -0.036 0.000 0.982 335 S CA 0.915 59.108 58.200 -0.011 0.000 0.953 335 S CB -1.424 61.773 63.200 -0.005 0.000 0.754 335 S HN 0.409 nan 8.310 nan 0.000 0.529 336 I N -1.902 118.634 120.570 -0.056 0.000 4.081 336 I HA 0.501 4.671 4.170 0.000 0.000 0.333 336 I C -0.764 175.254 176.117 -0.164 0.000 1.413 336 I CA -0.543 60.702 61.300 -0.092 0.000 1.110 336 I CB 0.855 38.808 38.000 -0.078 0.000 1.082 336 I HN -0.010 nan 8.210 nan 0.000 0.402 337 V N 3.729 123.536 119.914 -0.178 0.000 2.350 337 V HA 0.354 4.474 4.120 0.000 0.000 0.276 337 V C -0.276 175.747 176.094 -0.119 0.000 1.028 337 V CA -0.523 61.639 62.300 -0.230 0.000 0.860 337 V CB 0.650 32.325 31.823 -0.247 0.000 0.990 337 V HN 0.595 nan 8.190 nan 0.000 0.453 338 N N 3.140 121.779 118.700 -0.100 0.000 2.671 338 N HA -0.148 4.593 4.740 0.000 0.000 0.261 338 N C 0.756 176.232 175.510 -0.057 0.000 1.053 338 N CA 0.777 53.797 53.050 -0.051 0.000 0.732 338 N CB -1.116 37.352 38.487 -0.032 0.000 0.887 338 N HN 0.429 nan 8.380 nan 0.000 0.546 339 V N 0.305 120.187 119.914 -0.054 0.000 2.343 339 V HA -0.199 3.921 4.120 0.000 0.000 0.247 339 V C 1.539 177.600 176.094 -0.056 0.000 1.051 339 V CA 1.806 64.070 62.300 -0.060 0.000 1.036 339 V CB -0.080 31.707 31.823 -0.060 0.000 0.654 339 V HN 0.532 nan 8.190 nan 0.000 0.451 340 N N 0.343 119.027 118.700 -0.027 0.000 2.322 340 N HA 0.301 5.041 4.740 0.000 0.000 0.216 340 N C 0.515 176.096 175.510 0.119 0.000 1.144 340 N CA 0.950 53.989 53.050 -0.018 0.000 0.830 340 N CB 0.572 38.993 38.487 -0.110 0.000 1.034 340 N HN 0.565 nan 8.380 nan 0.000 0.484 341 G N -1.351 107.473 108.800 0.041 0.000 2.612 341 G HA2 0.163 4.123 3.960 0.000 0.000 0.686 341 G HA3 0.163 4.123 3.960 0.000 0.000 0.686 341 G C -0.306 174.612 174.900 0.030 0.000 1.274 341 G CA -0.621 44.493 45.100 0.023 0.000 0.849 341 G HN 0.445 nan 8.290 nan 0.000 0.595 342 G N -1.744 107.052 108.800 -0.006 0.000 3.176 342 G HA2 0.835 4.796 3.960 0.000 0.000 0.272 342 G HA3 0.835 4.796 3.960 0.000 0.000 0.272 342 G C 1.209 176.115 174.900 0.011 0.000 1.349 342 G CA 1.023 46.130 45.100 0.012 0.000 0.953 342 G HN 2.032 nan 8.290 nan 0.000 0.559 343 A N -0.754 122.062 122.820 -0.006 0.000 2.024 343 A HA 0.007 4.327 4.320 0.000 0.000 0.220 343 A C 2.293 179.907 177.584 0.049 0.000 1.164 343 A CA 1.498 53.523 52.037 -0.019 0.000 0.643 343 A CB -0.596 18.298 19.000 -0.176 0.000 0.806 343 A HN 0.510 nan 8.150 nan 0.000 0.451 344 I N -0.673 119.926 120.570 0.048 0.000 2.264 344 I HA -0.297 3.874 4.170 0.000 0.000 0.248 344 I C 2.782 178.939 176.117 0.067 0.000 1.111 344 I CA 1.283 62.632 61.300 0.082 0.000 1.382 344 I CB -0.149 37.907 38.000 0.093 0.000 1.060 344 I HN 0.383 nan 8.210 nan 0.000 0.418 345 A N 0.393 123.218 122.820 0.008 0.000 1.901 345 A HA 0.118 4.438 4.320 0.000 0.000 0.210 345 A C 2.187 179.780 177.584 0.015 0.000 1.208 345 A CA 0.442 52.432 52.037 -0.079 0.000 0.644 345 A CB -0.400 18.557 19.000 -0.071 0.000 0.863 345 A HN 0.292 nan 8.150 nan 0.000 0.454 346 I N -0.630 119.977 120.570 0.062 0.000 2.439 346 I HA 0.190 4.361 4.170 0.000 0.000 0.251 346 I C 1.357 177.586 176.117 0.186 0.000 1.139 346 I CA 0.869 62.199 61.300 0.049 0.000 1.438 346 I CB -0.754 37.202 38.000 -0.074 0.000 1.085 346 I HN 0.491 nan 8.210 nan 0.000 0.427 347 G N 0.553 109.504 108.800 0.252 0.000 2.541 347 G HA2 -0.157 3.803 3.960 0.000 0.000 0.686 347 G HA3 -0.157 3.803 3.960 0.000 0.000 0.686 347 G C -0.986 173.978 174.900 0.107 0.000 1.286 347 G CA -0.701 44.480 45.100 0.135 0.000 0.894 347 G HN 0.372 nan 8.290 nan 0.000 0.575 348 H N 0.927 119.932 119.070 -0.109 0.000 2.596 348 H HA 0.510 5.067 4.556 0.001 0.000 0.240 348 H C -2.462 172.807 175.328 -0.099 0.000 1.406 348 H CA -1.598 54.394 56.048 -0.092 0.000 1.504 348 H CB 1.520 31.218 29.762 -0.107 0.000 1.688 348 H HN 0.433 nan 8.280 nan 0.000 0.546 349 P HA 0.085 nan 4.420 nan 0.000 0.268 349 P C 1.366 178.551 177.300 -0.192 0.000 1.541 349 P CA -0.037 62.986 63.100 -0.129 0.000 1.093 349 P CB 0.220 31.889 31.700 -0.051 0.000 1.551 350 I N 2.610 122.968 120.570 -0.352 0.000 3.107 350 I HA -0.394 3.776 4.170 0.000 0.000 0.193 350 I C 2.488 178.509 176.117 -0.159 0.000 0.855 350 I CA 2.398 63.485 61.300 -0.356 0.000 1.147 350 I CB -1.660 36.178 38.000 -0.270 0.000 0.875 350 I HN 0.317 nan 8.210 nan 0.000 0.338 351 G N -0.545 108.191 108.800 -0.106 0.000 2.479 351 G HA2 -0.090 3.870 3.960 0.000 0.000 0.220 351 G HA3 -0.090 3.870 3.960 0.000 0.000 0.220 351 G C 1.555 176.426 174.900 -0.048 0.000 1.115 351 G CA 0.910 45.972 45.100 -0.063 0.000 0.757 351 G HN 0.647 nan 8.290 nan 0.000 0.560 352 A N -0.241 122.549 122.820 -0.050 0.000 2.169 352 A HA 0.388 4.708 4.320 0.000 0.000 0.210 352 A C 2.357 179.943 177.584 0.004 0.000 1.168 352 A CA 1.299 53.317 52.037 -0.032 0.000 0.813 352 A CB -0.269 18.704 19.000 -0.044 0.000 0.861 352 A HN 0.248 nan 8.150 nan 0.000 0.481 353 S N -0.089 115.631 115.700 0.034 0.000 2.420 353 S HA -0.133 4.338 4.470 0.000 0.000 0.237 353 S C 1.876 176.529 174.600 0.087 0.000 1.023 353 S CA 1.667 59.934 58.200 0.111 0.000 0.991 353 S CB -0.306 63.072 63.200 0.296 0.000 0.792 353 S HN 0.738 nan 8.310 nan 0.000 0.488 354 G N -0.129 108.710 108.800 0.064 0.000 2.453 354 G HA2 0.166 4.127 3.960 0.000 0.000 0.215 354 G HA3 0.166 4.127 3.960 0.000 0.000 0.215 354 G C 1.472 176.396 174.900 0.039 0.000 1.147 354 G CA 0.664 45.797 45.100 0.055 0.000 0.802 354 G HN 0.570 nan 8.290 nan 0.000 0.535 355 A N 0.372 123.206 122.820 0.023 0.000 1.970 355 A HA 0.167 4.487 4.320 0.000 0.000 0.216 355 A C 2.337 179.944 177.584 0.038 0.000 1.170 355 A CA 1.181 53.230 52.037 0.019 0.000 0.645 355 A CB -0.296 18.701 19.000 -0.005 0.000 0.816 355 A HN 0.197 nan 8.150 nan 0.000 0.447 356 R N 0.831 121.352 120.500 0.036 0.000 2.070 356 R HA -0.157 4.184 4.340 0.000 0.000 0.232 356 R C 2.178 178.514 176.300 0.060 0.000 1.138 356 R CA 2.103 58.228 56.100 0.041 0.000 0.936 356 R CB -0.901 29.418 30.300 0.032 0.000 0.839 356 R HN 0.734 nan 8.270 nan 0.000 0.429 357 I N -1.119 119.484 120.570 0.056 0.000 2.264 357 I HA -0.244 3.926 4.170 0.000 0.000 0.248 357 I C 2.345 178.503 176.117 0.069 0.000 1.111 357 I CA 1.458 62.793 61.300 0.059 0.000 1.382 357 I CB -0.462 37.563 38.000 0.042 0.000 1.060 357 I HN 0.135 nan 8.210 nan 0.000 0.418 358 L N 1.443 122.705 121.223 0.065 0.000 2.042 358 L HA -0.222 4.118 4.340 0.000 0.000 0.210 358 L C 2.463 179.389 176.870 0.094 0.000 1.076 358 L CA 1.912 56.790 54.840 0.063 0.000 0.749 358 L CB -0.743 41.344 42.059 0.048 0.000 0.893 358 L HN 0.474 nan 8.230 nan 0.000 0.432 359 N N -0.875 117.906 118.700 0.136 0.000 2.043 359 N HA -0.189 4.551 4.740 0.000 0.000 0.193 359 N C 1.568 177.267 175.510 0.314 0.000 1.037 359 N CA 2.174 55.381 53.050 0.261 0.000 0.851 359 N CB -0.205 38.429 38.487 0.246 0.000 1.027 359 N HN 0.363 nan 8.380 nan 0.000 0.422 360 T N 3.235 117.920 114.554 0.219 0.000 2.635 360 T HA -0.146 4.205 4.350 0.000 0.000 0.267 360 T C 1.951 176.753 174.700 0.170 0.000 1.040 360 T CA 0.672 62.905 62.100 0.223 0.000 1.156 360 T CB -0.409 68.574 68.868 0.192 0.000 0.863 360 T HN 0.176 nan 8.240 nan 0.000 0.430 361 L N 0.684 121.971 121.223 0.106 0.000 1.990 361 L HA -0.111 4.229 4.340 0.000 0.000 0.213 361 L C 2.421 179.314 176.870 0.038 0.000 1.072 361 L CA 1.908 56.781 54.840 0.055 0.000 0.755 361 L CB -0.713 41.369 42.059 0.037 0.000 0.889 361 L HN 0.357 nan 8.230 nan 0.000 0.432 362 L N -1.443 119.790 121.223 0.016 0.000 2.046 362 L HA -0.248 4.092 4.340 0.000 0.000 0.208 362 L C 2.507 179.254 176.870 -0.205 0.000 1.077 362 L CA 1.247 56.019 54.840 -0.115 0.000 0.747 362 L CB -0.579 41.367 42.059 -0.190 0.000 0.896 362 L HN 0.164 nan 8.230 nan 0.000 0.432 363 F N -0.029 119.937 119.950 0.028 0.000 2.456 363 F HA -0.121 4.406 4.527 0.000 0.000 0.298 363 F C 2.537 178.339 175.800 0.003 0.000 1.104 363 F CA 0.837 58.849 58.000 0.020 0.000 1.435 363 F CB -0.078 38.942 39.000 0.034 0.000 1.078 363 F HN 0.046 nan 8.300 nan 0.000 0.546 364 E N 0.412 120.686 120.200 0.124 0.000 2.158 364 E HA -0.104 4.246 4.350 0.000 0.000 0.191 364 E C 1.986 178.593 176.600 0.012 0.000 0.982 364 E CA 1.106 57.538 56.400 0.053 0.000 0.823 364 E CB -0.224 29.492 29.700 0.027 0.000 0.766 364 E HN 0.354 nan 8.360 nan 0.000 0.468 365 M N 0.298 119.895 119.600 -0.004 0.000 2.175 365 M HA -0.087 4.393 4.480 0.000 0.000 0.264 365 M C 2.333 178.617 176.300 -0.027 0.000 1.063 365 M CA 1.641 56.928 55.300 -0.022 0.000 1.119 365 M CB -0.335 32.251 32.600 -0.023 0.000 1.377 365 M HN -0.010 nan 8.290 nan 0.000 0.415 366 K N 1.726 122.103 120.400 -0.039 0.000 2.025 366 K HA -0.190 4.131 4.320 0.000 0.000 0.207 366 K C 2.180 178.779 176.600 -0.002 0.000 1.049 366 K CA 1.702 57.969 56.287 -0.032 0.000 0.933 366 K CB -0.222 32.244 32.500 -0.056 0.000 0.714 366 K HN 0.392 nan 8.250 nan 0.000 0.438 367 R N 1.176 121.688 120.500 0.021 0.000 2.115 367 R HA -0.104 4.236 4.340 0.000 0.000 0.230 367 R C 2.058 178.356 176.300 -0.003 0.000 1.111 367 R CA 1.509 57.619 56.100 0.017 0.000 0.976 367 R CB -0.362 29.954 30.300 0.027 0.000 0.870 367 R HN 0.304 nan 8.270 nan 0.000 0.445 368 R N -0.341 120.153 120.500 -0.011 0.000 2.300 368 R HA 0.240 4.580 4.340 0.000 0.000 0.199 368 R C 0.733 177.020 176.300 -0.021 0.000 0.920 368 R CA 0.480 56.568 56.100 -0.020 0.000 1.046 368 R CB 0.147 30.431 30.300 -0.027 0.000 0.984 368 R HN 0.321 nan 8.270 nan 0.000 0.493 369 G N 0.943 109.731 108.800 -0.020 0.000 2.198 369 G HA2 -0.279 3.682 3.960 0.000 0.000 0.257 369 G HA3 -0.279 3.682 3.960 0.000 0.000 0.257 369 G C 0.191 175.073 174.900 -0.030 0.000 1.042 369 G CA 0.057 45.144 45.100 -0.023 0.000 0.791 369 G HN 0.682 nan 8.290 nan 0.000 0.502 370 A N -1.017 121.784 122.820 -0.032 0.000 2.351 370 A HA 0.798 5.118 4.320 0.000 0.000 0.257 370 A C 1.267 178.824 177.584 -0.045 0.000 1.087 370 A CA 0.683 52.694 52.037 -0.043 0.000 0.798 370 A CB 0.459 19.434 19.000 -0.042 0.000 1.033 370 A HN 0.513 nan 8.150 nan 0.000 0.488 371 R N 0.127 120.586 120.500 -0.068 0.000 2.167 371 R HA 0.174 4.514 4.340 0.000 0.000 0.201 371 R C -0.208 176.049 176.300 -0.072 0.000 1.024 371 R CA 0.852 56.912 56.100 -0.066 0.000 1.053 371 R CB 0.098 30.344 30.300 -0.091 0.000 0.987 371 R HN 0.622 nan 8.270 nan 0.000 0.493 372 K N 0.529 120.838 120.400 -0.152 0.000 2.376 372 K HA 0.625 4.946 4.320 0.000 0.000 0.257 372 K C -0.593 176.000 176.600 -0.011 0.000 0.939 372 K CA -0.582 55.579 56.287 -0.210 0.000 0.809 372 K CB 2.336 34.327 32.500 -0.848 0.000 1.121 372 K HN 0.169 nan 8.250 nan 0.000 0.425 373 G N 2.032 110.954 108.800 0.204 0.000 2.619 373 G HA2 0.670 4.630 3.960 0.000 0.000 0.296 373 G HA3 0.670 4.630 3.960 0.000 0.000 0.296 373 G C -1.840 173.196 174.900 0.227 0.000 1.334 373 G CA -0.717 44.471 45.100 0.147 0.000 0.934 373 G HN 0.515 nan 8.290 nan 0.000 0.476 374 L N 0.555 121.854 121.223 0.126 0.000 2.401 374 L HA 0.902 5.242 4.340 0.000 0.000 0.266 374 L C -0.472 176.420 176.870 0.036 0.000 0.991 374 L CA -1.032 53.880 54.840 0.121 0.000 0.818 374 L CB 2.110 44.289 42.059 0.199 0.000 1.321 374 L HN 0.789 nan 8.230 nan 0.000 0.413 375 A N 2.639 125.497 122.820 0.063 0.000 2.331 375 A HA 0.745 5.065 4.320 0.000 0.000 0.320 375 A C -0.579 177.057 177.584 0.088 0.000 1.138 375 A CA -0.352 51.715 52.037 0.051 0.000 0.790 375 A CB 1.650 20.686 19.000 0.058 0.000 1.206 375 A HN 0.711 nan 8.150 nan 0.000 0.470 376 T N 1.757 116.364 114.554 0.089 0.000 2.916 376 T HA 0.688 5.038 4.350 0.000 0.000 0.305 376 T C -1.578 173.185 174.700 0.105 0.000 1.119 376 T CA -0.343 61.834 62.100 0.128 0.000 1.008 376 T CB 0.574 69.562 68.868 0.201 0.000 1.129 376 T HN 0.584 nan 8.240 nan 0.000 0.480 377 L N 3.047 124.334 121.223 0.107 0.000 2.434 377 L HA 0.667 5.007 4.340 0.000 0.000 0.260 377 L C 0.276 177.204 176.870 0.096 0.000 0.983 377 L CA -0.931 53.963 54.840 0.090 0.000 0.820 377 L CB 1.891 44.006 42.059 0.093 0.000 1.361 377 L HN 0.984 nan 8.230 nan 0.000 0.410 378 C N 0.424 119.777 119.300 0.088 0.000 2.443 378 C HA 0.850 5.311 4.460 0.000 0.000 0.369 378 C C 0.048 175.106 174.990 0.113 0.000 1.241 378 C CA -0.947 58.128 59.018 0.095 0.000 2.413 378 C CB -0.051 27.743 27.740 0.089 0.000 2.451 378 C HN 0.636 nan 8.230 nan 0.000 0.595 379 I N 1.218 121.855 120.570 0.112 0.000 2.569 379 I HA 0.513 4.683 4.170 0.000 0.000 0.290 379 I C 0.832 177.020 176.117 0.118 0.000 1.088 379 I CA -0.286 61.082 61.300 0.114 0.000 1.047 379 I CB 1.692 39.755 38.000 0.106 0.000 1.237 379 I HN 1.029 nan 8.210 nan 0.000 0.421 380 G N 2.576 111.445 108.800 0.115 0.000 2.432 380 G HA2 0.416 4.376 3.960 0.000 0.000 0.239 380 G HA3 0.416 4.376 3.960 0.000 0.000 0.239 380 G C 0.904 175.886 174.900 0.136 0.000 1.291 380 G CA 0.648 45.818 45.100 0.117 0.000 0.863 380 G HN 1.213 nan 8.290 nan 0.000 0.560 381 G N -0.005 108.907 108.800 0.186 0.000 2.213 381 G HA2 0.261 4.221 3.960 0.000 0.000 0.236 381 G HA3 0.261 4.221 3.960 0.000 0.000 0.236 381 G C 1.125 176.164 174.900 0.232 0.000 0.991 381 G CA 0.823 46.100 45.100 0.295 0.000 0.629 381 G HN 2.720 nan 8.290 nan 0.000 0.517 382 G N -0.615 108.278 108.800 0.156 0.000 2.683 382 G HA2 0.180 4.140 3.960 0.000 0.000 0.234 382 G HA3 0.180 4.140 3.960 0.000 0.000 0.234 382 G C -0.158 174.795 174.900 0.090 0.000 1.135 382 G CA 0.723 45.888 45.100 0.108 0.000 0.975 382 G HN 1.193 nan 8.290 nan 0.000 0.511 383 M N -0.929 118.728 119.600 0.095 0.000 2.716 383 M HA 0.787 5.268 4.480 0.000 0.000 0.278 383 M C 0.253 176.606 176.300 0.089 0.000 1.281 383 M CA -0.387 54.965 55.300 0.088 0.000 0.814 383 M CB 2.461 35.119 32.600 0.097 0.000 1.719 383 M HN 0.813 nan 8.290 nan 0.000 0.457 384 G N 0.047 108.901 108.800 0.089 0.000 2.718 384 G HA2 0.662 4.623 3.960 0.000 0.000 0.295 384 G HA3 0.662 4.623 3.960 0.000 0.000 0.295 384 G C -2.415 172.551 174.900 0.110 0.000 1.421 384 G CA -0.602 44.553 45.100 0.093 0.000 0.902 384 G HN 0.634 nan 8.290 nan 0.000 0.501 385 V N -0.050 119.939 119.914 0.125 0.000 2.888 385 V HA 0.942 5.062 4.120 0.000 0.000 0.309 385 V C -0.783 175.403 176.094 0.154 0.000 1.114 385 V CA 0.095 62.493 62.300 0.163 0.000 0.940 385 V CB 1.694 33.628 31.823 0.185 0.000 1.021 385 V HN 2.051 nan 8.190 nan 0.000 0.426 386 A N 6.809 129.731 122.820 0.171 0.000 2.572 386 A HA 0.950 5.270 4.320 0.000 0.000 0.295 386 A C -1.128 176.560 177.584 0.174 0.000 1.072 386 A CA -0.523 51.606 52.037 0.152 0.000 0.691 386 A CB 2.121 21.200 19.000 0.131 0.000 1.291 386 A HN 1.555 nan 8.150 nan 0.000 0.404 387 M N 1.663 121.350 119.600 0.146 0.000 2.324 387 M HA 0.537 5.018 4.480 0.000 0.000 0.288 387 M C -1.990 174.358 176.300 0.079 0.000 1.097 387 M CA -0.237 55.146 55.300 0.139 0.000 0.928 387 M CB 1.558 34.250 32.600 0.153 0.000 1.648 387 M HN 0.678 nan 8.290 nan 0.000 0.460 388 C N 5.504 124.804 119.300 -0.001 0.000 2.295 388 C HA 0.687 5.147 4.460 0.000 0.000 0.331 388 C C -0.299 174.666 174.990 -0.042 0.000 1.280 388 C CA -0.703 58.271 59.018 -0.073 0.000 1.746 388 C CB 0.292 27.760 27.740 -0.454 0.000 2.328 388 C HN 0.636 nan 8.230 nan 0.000 0.521 389 I N 3.004 123.658 120.570 0.140 0.000 2.474 389 I HA 0.447 4.618 4.170 0.000 0.000 0.294 389 I C 0.027 176.349 176.117 0.342 0.000 1.005 389 I CA -0.475 60.925 61.300 0.168 0.000 1.113 389 I CB 1.528 39.592 38.000 0.107 0.000 1.289 389 I HN 0.697 nan 8.210 nan 0.000 0.436 390 E N 3.539 123.902 120.200 0.273 0.000 2.176 390 E HA 0.404 4.754 4.350 0.000 0.000 0.267 390 E C -0.348 176.327 176.600 0.125 0.000 0.893 390 E CA -0.431 56.136 56.400 0.279 0.000 0.761 390 E CB 1.337 31.228 29.700 0.319 0.000 1.133 390 E HN 0.687 nan 8.360 nan 0.000 0.409 391 S N 3.809 119.552 115.700 0.073 0.000 2.593 391 S HA 0.349 4.819 4.470 0.000 0.000 0.269 391 S C 0.217 174.833 174.600 0.026 0.000 1.334 391 S CA -0.612 57.604 58.200 0.027 0.000 1.015 391 S CB 0.688 63.888 63.200 0.000 0.000 0.912 391 S HN 0.495 nan 8.310 nan 0.000 0.541 392 L N 0.000 121.229 121.223 0.011 0.000 2.949 392 L HA 0.000 4.340 4.340 0.000 0.000 0.249 392 L CA 0.000 54.847 54.840 0.011 0.000 0.813 392 L CB 0.000 42.065 42.059 0.010 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502