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 3oex_1_D DATA FIRST_RESID 2 DATA SEQUENCE KTVTVRDLVV GEGAPKIIVS LMGKTITDVK SEALAYREAD FDILEWRVDH DATA SEQUENCE FANVTTAESV LEAAGAIREI ITDKPLLFTF RSAKEGGEQA LTTGQYIDLN DATA SEQUENCE RAAVDSGLVD MIDLELFTGD DEVKATVGYA HQHNVAVIMS NHDFHKTPAA DATA SEQUENCE EEIVQRLRKM QELGADIPKI AVMPQTKADV LTLLTATVEM QERYADRPII DATA SEQUENCE TMSMSKTGVI SRLAGEVFGS AATFGAVKKA SAPGQISVAD LRTVLTILHQ DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.609 176.600 0.015 0.000 0.988 2 K CA 0.000 56.295 56.287 0.013 0.000 0.838 2 K CB 0.000 32.506 32.500 0.010 0.000 1.064 3 T N -1.556 113.006 114.554 0.012 0.000 2.937 3 T HA 0.732 5.082 4.350 -0.001 0.000 0.283 3 T C -0.619 174.089 174.700 0.014 0.000 1.012 3 T CA -0.697 61.411 62.100 0.014 0.000 0.997 3 T CB 1.558 70.432 68.868 0.010 0.000 1.136 3 T HN 0.170 nan 8.240 nan 0.000 0.551 4 V N 1.101 121.026 119.914 0.017 0.000 2.569 4 V HA 0.479 4.599 4.120 -0.001 0.000 0.301 4 V C -0.278 175.827 176.094 0.019 0.000 1.044 4 V CA -0.778 61.534 62.300 0.021 0.000 0.874 4 V CB 1.852 33.696 31.823 0.034 0.000 1.002 4 V HN 1.142 nan 8.190 nan 0.000 0.424 5 T N 4.518 119.081 114.554 0.016 0.000 2.749 5 T HA 0.572 4.922 4.350 -0.001 0.000 0.287 5 T C -0.326 174.386 174.700 0.020 0.000 0.970 5 T CA -0.335 61.773 62.100 0.013 0.000 0.980 5 T CB 1.359 70.231 68.868 0.007 0.000 0.924 5 T HN 0.368 nan 8.240 nan 0.000 0.456 6 V N 6.400 126.328 119.914 0.022 0.000 2.349 6 V HA 0.535 4.655 4.120 -0.001 0.000 0.284 6 V C 0.508 176.615 176.094 0.022 0.000 1.014 6 V CA -0.849 61.469 62.300 0.030 0.000 0.826 6 V CB 0.648 32.496 31.823 0.042 0.000 1.009 6 V HN 0.868 nan 8.190 nan 0.000 0.431 7 R N 3.008 123.519 120.500 0.018 0.000 4.066 7 R HA -0.181 4.159 4.340 -0.001 0.000 0.288 7 R C 0.169 176.471 176.300 0.003 0.000 0.241 7 R CA 1.414 57.520 56.100 0.011 0.000 0.984 7 R CB -1.063 29.244 30.300 0.010 0.000 1.043 7 R HN 0.710 nan 8.270 nan 0.000 0.539 8 D N 1.228 121.626 120.400 -0.003 0.000 2.363 8 D HA 0.193 4.833 4.640 -0.001 0.000 0.214 8 D C 0.147 176.440 176.300 -0.011 0.000 1.093 8 D CA -0.052 53.943 54.000 -0.008 0.000 0.837 8 D CB -0.004 40.788 40.800 -0.014 0.000 0.948 8 D HN 0.034 nan 8.370 nan 0.000 0.507 9 L N 1.472 122.691 121.223 -0.007 0.000 2.281 9 L HA 0.213 4.552 4.340 -0.001 0.000 0.285 9 L C -0.632 176.236 176.870 -0.004 0.000 1.074 9 L CA -0.344 54.490 54.840 -0.010 0.000 0.817 9 L CB 1.355 43.411 42.059 -0.005 0.000 1.168 9 L HN -0.303 nan 8.230 nan 0.000 0.434 10 V N 6.562 126.471 119.914 -0.008 0.000 2.311 10 V HA 0.307 4.426 4.120 -0.001 0.000 0.275 10 V C -0.042 176.050 176.094 -0.003 0.000 1.022 10 V CA -0.706 61.592 62.300 -0.003 0.000 0.830 10 V CB 1.314 33.134 31.823 -0.004 0.000 1.012 10 V HN 0.509 nan 8.190 nan 0.000 0.452 11 V N 4.577 124.494 119.914 0.005 0.000 2.498 11 V HA 0.660 4.779 4.120 -0.001 0.000 0.279 11 V C 1.251 177.352 176.094 0.012 0.000 1.048 11 V CA 1.017 63.321 62.300 0.008 0.000 0.967 11 V CB 0.673 32.506 31.823 0.017 0.000 0.988 11 V HN 1.160 nan 8.190 nan 0.000 0.473 12 G N 3.801 112.608 108.800 0.011 0.000 2.184 12 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.206 12 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.206 12 G C -0.056 174.852 174.900 0.014 0.000 0.995 12 G CA 0.168 45.278 45.100 0.017 0.000 0.651 12 G HN 0.754 nan 8.290 nan 0.000 0.511 13 E N -0.229 119.975 120.200 0.006 0.000 2.288 13 E HA 0.559 4.909 4.350 -0.001 0.000 0.268 13 E C 0.963 177.561 176.600 -0.004 0.000 0.885 13 E CA 0.188 56.593 56.400 0.008 0.000 0.767 13 E CB 1.468 31.172 29.700 0.006 0.000 1.220 13 E HN 1.581 nan 8.360 nan 0.000 0.427 14 G N 1.837 110.648 108.800 0.019 0.000 2.569 14 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.259 14 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.259 14 G C 0.031 174.885 174.900 -0.076 0.000 1.263 14 G CA -0.238 44.854 45.100 -0.012 0.000 0.928 14 G HN 0.963 nan 8.290 nan 0.000 0.572 15 A N 1.098 123.741 122.820 -0.295 0.000 2.386 15 A HA 0.692 5.012 4.320 -0.001 0.000 0.248 15 A C -1.564 175.962 177.584 -0.095 0.000 1.082 15 A CA -0.170 51.751 52.037 -0.193 0.000 0.789 15 A CB -0.066 18.747 19.000 -0.311 0.000 1.025 15 A HN 0.670 nan 8.150 nan 0.000 0.490 16 P HA 0.077 nan 4.420 nan 0.000 0.265 16 P C -0.517 176.763 177.300 -0.034 0.000 1.187 16 P CA 0.197 63.286 63.100 -0.018 0.000 0.766 16 P CB 0.352 32.057 31.700 0.009 0.000 0.820 17 K N 2.614 122.996 120.400 -0.030 0.000 2.118 17 K HA 0.434 4.753 4.320 -0.001 0.000 0.264 17 K C 0.247 176.820 176.600 -0.045 0.000 1.000 17 K CA -0.493 55.772 56.287 -0.037 0.000 0.929 17 K CB 0.787 33.267 32.500 -0.032 0.000 1.021 17 K HN 0.422 nan 8.250 nan 0.000 0.463 18 I N 3.215 123.767 120.570 -0.030 0.000 2.339 18 I HA 0.309 4.479 4.170 -0.001 0.000 0.290 18 I C 0.034 176.118 176.117 -0.055 0.000 0.994 18 I CA -0.628 60.652 61.300 -0.033 0.000 1.191 18 I CB 0.826 38.841 38.000 0.025 0.000 1.343 18 I HN 0.265 nan 8.210 nan 0.000 0.458 19 I N 7.158 127.576 120.570 -0.254 0.000 2.377 19 I HA 0.393 4.563 4.170 -0.001 0.000 0.293 19 I C -0.175 175.751 176.117 -0.318 0.000 0.987 19 I CA -0.889 60.168 61.300 -0.405 0.000 1.185 19 I CB 1.738 39.115 38.000 -1.038 0.000 1.341 19 I HN 0.292 nan 8.210 nan 0.000 0.455 20 V N 1.836 121.591 119.914 -0.265 0.000 2.715 20 V HA 0.642 4.761 4.120 -0.001 0.000 0.310 20 V C -0.176 175.888 176.094 -0.050 0.000 1.054 20 V CA -0.417 61.753 62.300 -0.216 0.000 0.928 20 V CB 1.769 33.278 31.823 -0.523 0.000 1.007 20 V HN 0.675 nan 8.190 nan 0.000 0.437 21 S N 5.250 121.020 115.700 0.117 0.000 2.437 21 S HA 0.636 5.106 4.470 -0.001 0.000 0.305 21 S C -0.658 174.045 174.600 0.172 0.000 1.109 21 S CA -0.504 57.789 58.200 0.155 0.000 1.099 21 S CB 1.323 64.613 63.200 0.150 0.000 1.004 21 S HN 0.851 nan 8.310 nan 0.000 0.475 22 L N 4.818 126.085 121.223 0.073 0.000 2.282 22 L HA 0.617 4.957 4.340 -0.001 0.000 0.288 22 L C -1.113 175.760 176.870 0.004 0.000 1.033 22 L CA -0.238 54.525 54.840 -0.128 0.000 0.807 22 L CB 0.631 42.552 42.059 -0.231 0.000 1.209 22 L HN 0.765 nan 8.230 nan 0.000 0.423 23 M N 4.869 124.422 119.600 -0.079 0.000 2.204 23 M HA 0.598 5.078 4.480 -0.001 0.000 0.293 23 M C -0.165 176.149 176.300 0.022 0.000 0.994 23 M CA -0.346 54.891 55.300 -0.105 0.000 0.925 23 M CB 2.271 34.613 32.600 -0.430 0.000 1.577 23 M HN 0.720 nan 8.290 nan 0.000 0.439 24 G N 1.647 110.559 108.800 0.187 0.000 2.753 24 G HA2 0.356 4.316 3.960 -0.001 0.000 0.297 24 G HA3 0.356 4.316 3.960 -0.001 0.000 0.297 24 G C -0.449 174.642 174.900 0.317 0.000 1.430 24 G CA -0.520 44.703 45.100 0.206 0.000 1.040 24 G HN 0.777 nan 8.290 nan 0.000 0.530 25 K N 0.016 120.525 120.400 0.182 0.000 2.098 25 K HA 0.086 4.405 4.320 -0.001 0.000 0.203 25 K C 1.420 177.970 176.600 -0.083 0.000 1.051 25 K CA 1.491 57.822 56.287 0.075 0.000 0.957 25 K CB 0.137 32.648 32.500 0.018 0.000 0.738 25 K HN 0.655 nan 8.250 nan 0.000 0.447 26 T N -2.400 112.165 114.554 0.019 0.000 2.940 26 T HA 0.184 4.534 4.350 -0.001 0.000 0.288 26 T C 0.984 175.838 174.700 0.256 0.000 1.045 26 T CA -0.841 61.254 62.100 -0.009 0.000 1.018 26 T CB 1.248 70.113 68.868 -0.005 0.000 1.151 26 T HN -0.006 nan 8.240 nan 0.000 0.529 27 I N 1.017 121.764 120.570 0.296 0.000 2.264 27 I HA -0.092 4.078 4.170 -0.001 0.000 0.248 27 I C 2.328 178.517 176.117 0.119 0.000 1.111 27 I CA 1.966 63.430 61.300 0.273 0.000 1.382 27 I CB -0.805 37.322 38.000 0.212 0.000 1.060 27 I HN 0.897 nan 8.210 nan 0.000 0.418 28 T N 0.510 115.114 114.554 0.083 0.000 2.708 28 T HA -0.151 4.199 4.350 -0.001 0.000 0.266 28 T C 1.569 176.290 174.700 0.035 0.000 1.037 28 T CA 1.688 63.813 62.100 0.043 0.000 1.146 28 T CB -0.383 68.503 68.868 0.031 0.000 0.865 28 T HN 0.391 nan 8.240 nan 0.000 0.435 29 D N 0.889 121.321 120.400 0.055 0.000 2.117 29 D HA -0.058 4.581 4.640 -0.001 0.000 0.197 29 D C 2.288 178.600 176.300 0.020 0.000 0.987 29 D CA 0.678 54.705 54.000 0.044 0.000 0.829 29 D CB -0.594 40.247 40.800 0.068 0.000 0.961 29 D HN 0.195 nan 8.370 nan 0.000 0.460 30 V N 1.166 121.109 119.914 0.049 0.000 2.343 30 V HA -0.250 3.870 4.120 -0.001 0.000 0.247 30 V C 2.352 178.368 176.094 -0.129 0.000 1.051 30 V CA 1.628 63.895 62.300 -0.055 0.000 1.036 30 V CB -0.341 31.434 31.823 -0.080 0.000 0.654 30 V HN 0.179 nan 8.190 nan 0.000 0.451 31 K N -0.185 120.170 120.400 -0.076 0.000 2.057 31 K HA -0.149 4.170 4.320 -0.001 0.000 0.206 31 K C 2.519 179.082 176.600 -0.061 0.000 1.050 31 K CA 1.595 57.837 56.287 -0.076 0.000 0.935 31 K CB -0.399 32.075 32.500 -0.042 0.000 0.715 31 K HN 0.399 nan 8.250 nan 0.000 0.439 32 S N 0.958 116.635 115.700 -0.038 0.000 2.368 32 S HA -0.160 4.310 4.470 -0.001 0.000 0.225 32 S C 1.837 176.415 174.600 -0.036 0.000 1.030 32 S CA 1.241 59.428 58.200 -0.021 0.000 0.999 32 S CB -0.094 63.104 63.200 -0.003 0.000 0.844 32 S HN 0.189 nan 8.310 nan 0.000 0.459 33 E N 1.255 121.400 120.200 -0.092 0.000 2.047 33 E HA -0.039 4.311 4.350 -0.001 0.000 0.191 33 E C 2.442 178.880 176.600 -0.268 0.000 0.987 33 E CA 1.170 57.455 56.400 -0.192 0.000 0.799 33 E CB -0.799 28.708 29.700 -0.321 0.000 0.752 33 E HN 0.604 nan 8.360 nan 0.000 0.449 34 A N 1.334 124.007 122.820 -0.245 0.000 1.902 34 A HA -0.149 4.171 4.320 -0.001 0.000 0.217 34 A C 2.423 179.999 177.584 -0.014 0.000 1.181 34 A CA 1.150 53.083 52.037 -0.173 0.000 0.623 34 A CB -0.768 18.132 19.000 -0.168 0.000 0.818 34 A HN 0.171 nan 8.150 nan 0.000 0.443 35 L N -0.802 120.415 121.223 -0.010 0.000 2.012 35 L HA -0.221 4.119 4.340 -0.001 0.000 0.210 35 L C 3.081 180.002 176.870 0.086 0.000 1.073 35 L CA 1.191 56.051 54.840 0.033 0.000 0.748 35 L CB -0.534 41.535 42.059 0.016 0.000 0.891 35 L HN 0.440 nan 8.230 nan 0.000 0.431 36 A N -1.190 121.694 122.820 0.107 0.000 2.019 36 A HA -0.210 4.109 4.320 -0.001 0.000 0.219 36 A C 1.920 179.679 177.584 0.291 0.000 1.164 36 A CA 1.324 53.464 52.037 0.173 0.000 0.644 36 A CB -0.626 18.482 19.000 0.179 0.000 0.805 36 A HN 0.395 nan 8.150 nan 0.000 0.449 37 Y N -0.675 119.657 120.300 0.053 0.000 2.544 37 Y HA 0.088 4.638 4.550 -0.001 0.000 0.286 37 Y C 2.231 178.261 175.900 0.217 0.000 1.141 37 Y CA 0.351 58.520 58.100 0.115 0.000 1.299 37 Y CB -0.422 38.064 38.460 0.043 0.000 1.030 37 Y HN 0.346 nan 8.280 nan 0.000 0.543 38 R N 0.643 121.310 120.500 0.277 0.000 2.152 38 R HA -0.164 4.176 4.340 -0.001 0.000 0.232 38 R C 1.558 177.927 176.300 0.115 0.000 1.117 38 R CA 1.600 57.806 56.100 0.177 0.000 0.981 38 R CB 0.024 30.384 30.300 0.101 0.000 0.870 38 R HN 0.399 nan 8.270 nan 0.000 0.451 39 E N -0.183 120.084 120.200 0.111 0.000 2.230 39 E HA 0.046 4.396 4.350 -0.001 0.000 0.192 39 E C 0.214 176.845 176.600 0.051 0.000 0.987 39 E CA 0.247 56.682 56.400 0.059 0.000 0.841 39 E CB 0.243 29.972 29.700 0.048 0.000 0.783 39 E HN 0.320 nan 8.360 nan 0.000 0.481 40 A N 1.846 124.733 122.820 0.111 0.000 2.425 40 A HA 0.012 4.332 4.320 -0.001 0.000 0.242 40 A C -0.169 177.460 177.584 0.075 0.000 1.077 40 A CA -0.177 51.931 52.037 0.118 0.000 0.781 40 A CB 0.350 19.427 19.000 0.129 0.000 1.020 40 A HN -0.032 nan 8.150 nan 0.000 0.494 41 D N 1.286 121.714 120.400 0.046 0.000 2.456 41 D HA 0.509 5.149 4.640 -0.001 0.000 0.219 41 D C -0.679 175.648 176.300 0.045 0.000 1.126 41 D CA 0.083 54.054 54.000 -0.048 0.000 0.890 41 D CB -0.392 40.387 40.800 -0.036 0.000 1.025 41 D HN 0.349 nan 8.370 nan 0.000 0.511 42 F N 0.434 120.351 119.950 -0.055 0.000 2.692 42 F HA 0.538 5.065 4.527 -0.001 0.000 0.320 42 F C 0.217 175.989 175.800 -0.047 0.000 1.123 42 F CA -0.899 57.064 58.000 -0.061 0.000 0.961 42 F CB 1.017 39.975 39.000 -0.070 0.000 1.383 42 F HN -0.104 nan 8.300 nan 0.000 0.483 43 D N 0.417 120.894 120.400 0.128 0.000 2.463 43 D HA 0.303 4.943 4.640 -0.001 0.000 0.237 43 D C 0.153 176.536 176.300 0.138 0.000 1.013 43 D CA 1.106 55.117 54.000 0.019 0.000 0.910 43 D CB 1.344 42.144 40.800 0.000 0.000 1.080 43 D HN 0.344 nan 8.370 nan 0.000 0.498 44 I N 1.366 122.116 120.570 0.300 0.000 2.533 44 I HA 0.197 4.367 4.170 -0.001 0.000 0.290 44 I C -1.234 175.036 176.117 0.254 0.000 1.056 44 I CA -0.998 60.441 61.300 0.231 0.000 1.057 44 I CB 3.066 41.103 38.000 0.061 0.000 1.240 44 I HN -0.225 nan 8.210 nan 0.000 0.423 45 L N 6.428 127.802 121.223 0.252 0.000 2.257 45 L HA 0.378 4.718 4.340 -0.001 0.000 0.290 45 L C 0.015 176.943 176.870 0.097 0.000 1.044 45 L CA 0.143 55.034 54.840 0.085 0.000 0.810 45 L CB 0.914 43.079 42.059 0.177 0.000 1.193 45 L HN 0.579 nan 8.230 nan 0.000 0.425 46 E N 4.710 124.953 120.200 0.071 0.000 2.146 46 E HA 0.102 4.452 4.350 -0.001 0.000 0.282 46 E C -1.605 175.108 176.600 0.189 0.000 0.989 46 E CA -0.725 55.763 56.400 0.147 0.000 0.799 46 E CB 0.604 30.419 29.700 0.192 0.000 1.088 46 E HN 0.637 nan 8.360 nan 0.000 0.397 47 W N 6.490 127.771 121.300 -0.031 0.000 2.332 47 W HA 0.260 4.920 4.660 -0.001 0.000 0.306 47 W C -0.662 175.773 176.519 -0.140 0.000 1.149 47 W CA -1.255 56.031 57.345 -0.097 0.000 1.271 47 W CB 0.750 30.148 29.460 -0.103 0.000 1.243 47 W HN 0.441 nan 8.180 nan 0.000 0.459 48 R N 6.017 126.429 120.500 -0.146 0.000 2.419 48 R HA 0.098 4.438 4.340 -0.001 0.000 0.305 48 R C 0.807 176.756 176.300 -0.585 0.000 1.242 48 R CA -0.084 55.833 56.100 -0.305 0.000 1.105 48 R CB 0.169 30.381 30.300 -0.147 0.000 1.116 48 R HN 0.545 nan 8.270 nan 0.000 0.523 49 V N 1.792 121.117 119.914 -0.982 0.000 2.626 49 V HA -0.226 3.893 4.120 -0.001 0.000 0.252 49 V C 1.987 177.855 176.094 -0.377 0.000 1.067 49 V CA 1.955 63.578 62.300 -1.128 0.000 1.081 49 V CB -0.433 30.602 31.823 -1.314 0.000 0.686 49 V HN 0.625 nan 8.190 nan 0.000 0.468 50 D N -0.602 119.525 120.400 -0.456 0.000 2.264 50 D HA -0.249 4.390 4.640 -0.001 0.000 0.208 50 D C 1.732 177.892 176.300 -0.234 0.000 0.966 50 D CA 1.275 54.935 54.000 -0.566 0.000 0.864 50 D CB -0.530 39.611 40.800 -1.098 0.000 0.933 50 D HN 0.560 nan 8.370 nan 0.000 0.499 51 H N -0.836 118.120 119.070 -0.189 0.000 2.524 51 H HA 0.016 4.572 4.556 -0.001 0.000 0.282 51 H C 0.026 175.396 175.328 0.071 0.000 1.016 51 H CA 0.078 56.093 56.048 -0.055 0.000 1.270 51 H CB -0.017 29.730 29.762 -0.025 0.000 1.394 51 H HN 0.129 nan 8.280 nan 0.000 0.568 52 F N 2.246 122.228 119.950 0.053 0.000 2.444 52 F HA 0.346 4.873 4.527 -0.001 0.000 0.360 52 F C 0.394 176.243 175.800 0.081 0.000 1.106 52 F CA -1.033 57.037 58.000 0.118 0.000 1.170 52 F CB 0.231 39.342 39.000 0.185 0.000 1.113 52 F HN -0.062 nan 8.300 nan 0.000 0.521 53 A N 5.239 127.858 122.820 -0.336 0.000 2.546 53 A HA 0.110 4.429 4.320 -0.001 0.000 0.243 53 A C 0.439 177.889 177.584 -0.224 0.000 1.063 53 A CA 0.230 52.117 52.037 -0.251 0.000 0.757 53 A CB -0.651 18.197 19.000 -0.252 0.000 0.991 53 A HN 1.017 nan 8.150 nan 0.000 0.503 54 N N 0.045 118.716 118.700 -0.049 0.000 2.681 54 N HA -0.179 4.561 4.740 -0.001 0.000 0.259 54 N C 0.504 176.086 175.510 0.119 0.000 1.066 54 N CA 0.451 53.511 53.050 0.016 0.000 0.717 54 N CB -1.387 37.088 38.487 -0.020 0.000 0.885 54 N HN 1.163 nan 8.380 nan 0.000 0.547 55 V N -2.865 117.156 119.914 0.179 0.000 3.078 55 V HA -0.171 3.949 4.120 -0.001 0.000 0.265 55 V C 1.972 178.136 176.094 0.117 0.000 1.122 55 V CA 1.898 64.333 62.300 0.225 0.000 1.141 55 V CB -0.384 31.556 31.823 0.195 0.000 0.735 55 V HN 0.511 nan 8.190 nan 0.000 0.498 56 T N 0.906 115.502 114.554 0.070 0.000 2.737 56 T HA -0.161 4.188 4.350 -0.001 0.000 0.269 56 T C 1.126 175.856 174.700 0.049 0.000 1.040 56 T CA 2.041 64.161 62.100 0.034 0.000 1.142 56 T CB -0.703 68.179 68.868 0.024 0.000 0.861 56 T HN 0.651 nan 8.240 nan 0.000 0.456 57 T N 2.230 116.832 114.554 0.080 0.000 2.987 57 T HA 0.517 4.867 4.350 -0.001 0.000 0.288 57 T C 1.518 176.286 174.700 0.114 0.000 0.981 57 T CA 0.040 62.191 62.100 0.085 0.000 1.031 57 T CB 0.774 69.699 68.868 0.094 0.000 0.976 57 T HN 0.289 nan 8.240 nan 0.000 0.612 58 A N 3.056 125.923 122.820 0.077 0.000 1.948 58 A HA -0.184 4.136 4.320 -0.001 0.000 0.220 58 A C 2.241 179.881 177.584 0.093 0.000 1.177 58 A CA 1.871 53.953 52.037 0.076 0.000 0.636 58 A CB -0.461 18.557 19.000 0.029 0.000 0.815 58 A HN 0.823 nan 8.150 nan 0.000 0.449 59 E N -0.076 120.174 120.200 0.082 0.000 2.085 59 E HA -0.178 4.172 4.350 -0.001 0.000 0.194 59 E C 2.075 178.745 176.600 0.117 0.000 0.994 59 E CA 1.578 58.026 56.400 0.080 0.000 0.801 59 E CB -0.185 29.553 29.700 0.064 0.000 0.743 59 E HN 0.533 nan 8.360 nan 0.000 0.453 60 S N -0.259 115.543 115.700 0.170 0.000 2.368 60 S HA -0.130 4.340 4.470 -0.001 0.000 0.225 60 S C 1.982 176.752 174.600 0.283 0.000 1.030 60 S CA 1.093 59.451 58.200 0.264 0.000 0.999 60 S CB -0.129 63.283 63.200 0.352 0.000 0.844 60 S HN 0.173 nan 8.310 nan 0.000 0.459 61 V N 2.212 122.292 119.914 0.275 0.000 2.295 61 V HA -0.137 3.983 4.120 -0.001 0.000 0.246 61 V C 2.122 178.343 176.094 0.211 0.000 1.049 61 V CA 1.527 63.962 62.300 0.224 0.000 1.024 61 V CB -0.665 31.321 31.823 0.271 0.000 0.648 61 V HN 0.445 nan 8.190 nan 0.000 0.447 62 L N -0.476 120.837 121.223 0.150 0.000 2.201 62 L HA -0.152 4.188 4.340 -0.001 0.000 0.212 62 L C 2.449 179.341 176.870 0.037 0.000 1.105 62 L CA 1.355 56.251 54.840 0.094 0.000 0.775 62 L CB -0.601 41.487 42.059 0.049 0.000 0.913 62 L HN 0.427 nan 8.230 nan 0.000 0.440 63 E N 0.311 120.533 120.200 0.037 0.000 2.152 63 E HA -0.128 4.222 4.350 -0.001 0.000 0.192 63 E C 2.345 178.903 176.600 -0.069 0.000 0.983 63 E CA 0.947 57.351 56.400 0.005 0.000 0.818 63 E CB -0.048 29.679 29.700 0.045 0.000 0.758 63 E HN 0.476 nan 8.360 nan 0.000 0.467 64 A N 1.457 124.195 122.820 -0.138 0.000 1.930 64 A HA -0.043 4.276 4.320 -0.001 0.000 0.217 64 A C 2.374 179.609 177.584 -0.580 0.000 1.175 64 A CA 1.448 53.255 52.037 -0.384 0.000 0.627 64 A CB -0.512 18.083 19.000 -0.675 0.000 0.815 64 A HN 0.277 nan 8.150 nan 0.000 0.443 65 A N -0.324 122.246 122.820 -0.417 0.000 1.902 65 A HA 0.117 4.436 4.320 -0.001 0.000 0.217 65 A C 2.398 179.875 177.584 -0.178 0.000 1.181 65 A CA 1.911 53.782 52.037 -0.277 0.000 0.623 65 A CB -1.380 17.691 19.000 0.119 0.000 0.818 65 A HN 0.707 nan 8.150 nan 0.000 0.443 66 G N -0.425 108.306 108.800 -0.116 0.000 2.440 66 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.218 66 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.218 66 G C 1.757 176.595 174.900 -0.104 0.000 1.154 66 G CA 1.534 46.587 45.100 -0.079 0.000 0.767 66 G HN 0.811 nan 8.290 nan 0.000 0.552 67 A N 0.661 123.395 122.820 -0.144 0.000 1.902 67 A HA 0.045 4.365 4.320 -0.001 0.000 0.217 67 A C 2.418 179.902 177.584 -0.165 0.000 1.181 67 A CA 1.324 53.278 52.037 -0.139 0.000 0.623 67 A CB -0.334 18.576 19.000 -0.150 0.000 0.818 67 A HN 0.393 nan 8.150 nan 0.000 0.443 68 I N -1.159 119.257 120.570 -0.256 0.000 2.142 68 I HA -0.236 3.934 4.170 -0.001 0.000 0.240 68 I C 2.661 178.704 176.117 -0.122 0.000 1.078 68 I CA 1.765 62.919 61.300 -0.242 0.000 1.343 68 I CB -0.288 37.480 38.000 -0.387 0.000 1.046 68 I HN 0.286 nan 8.210 nan 0.000 0.405 69 R N 1.477 121.918 120.500 -0.098 0.000 2.127 69 R HA -0.183 4.157 4.340 -0.001 0.000 0.238 69 R C 1.943 178.224 176.300 -0.032 0.000 1.134 69 R CA 1.563 57.639 56.100 -0.040 0.000 0.975 69 R CB -0.354 29.932 30.300 -0.024 0.000 0.865 69 R HN 0.405 nan 8.270 nan 0.000 0.447 70 E N -0.551 119.622 120.200 -0.046 0.000 2.106 70 E HA -0.134 4.216 4.350 -0.001 0.000 0.192 70 E C 1.837 178.422 176.600 -0.025 0.000 0.984 70 E CA 1.523 57.903 56.400 -0.033 0.000 0.806 70 E CB -0.049 29.629 29.700 -0.038 0.000 0.750 70 E HN 0.412 nan 8.360 nan 0.000 0.458 71 I N 0.568 121.119 120.570 -0.033 0.000 2.429 71 I HA -0.071 4.099 4.170 -0.001 0.000 0.247 71 I C 0.668 176.790 176.117 0.008 0.000 1.099 71 I CA 0.342 61.631 61.300 -0.017 0.000 1.422 71 I CB 0.369 38.350 38.000 -0.033 0.000 1.112 71 I HN -0.011 nan 8.210 nan 0.000 0.430 72 I N 2.141 122.721 120.570 0.016 0.000 2.347 72 I HA 0.083 4.253 4.170 -0.001 0.000 0.283 72 I C 1.329 177.466 176.117 0.033 0.000 1.058 72 I CA 0.168 61.501 61.300 0.054 0.000 1.202 72 I CB 0.300 38.372 38.000 0.119 0.000 1.386 72 I HN 0.204 nan 8.210 nan 0.000 0.475 73 T N -0.460 114.104 114.554 0.016 0.000 3.037 73 T HA 0.092 4.441 4.350 -0.001 0.000 0.252 73 T C 0.720 175.423 174.700 0.006 0.000 1.073 73 T CA 0.426 62.530 62.100 0.007 0.000 1.091 73 T CB 0.306 69.174 68.868 -0.001 0.000 0.935 73 T HN 0.278 nan 8.240 nan 0.000 0.488 74 D N 0.610 121.009 120.400 -0.002 0.000 2.441 74 D HA 0.276 4.916 4.640 -0.001 0.000 0.210 74 D C 0.175 176.467 176.300 -0.014 0.000 1.102 74 D CA 0.045 54.038 54.000 -0.013 0.000 0.840 74 D CB 0.497 41.279 40.800 -0.029 0.000 0.990 74 D HN 0.424 nan 8.370 nan 0.000 0.505 75 K N 1.741 122.142 120.400 0.002 0.000 2.130 75 K HA 0.366 4.686 4.320 -0.001 0.000 0.268 75 K C -2.525 174.119 176.600 0.074 0.000 0.983 75 K CA -1.855 54.444 56.287 0.020 0.000 0.893 75 K CB 1.499 34.006 32.500 0.012 0.000 1.066 75 K HN -0.127 nan 8.250 nan 0.000 0.450 76 P HA 0.037 nan 4.420 nan 0.000 0.269 76 P C -0.770 176.605 177.300 0.124 0.000 1.209 76 P CA 0.153 63.304 63.100 0.086 0.000 0.776 76 P CB 0.523 32.266 31.700 0.073 0.000 0.876 77 L N 2.855 124.151 121.223 0.122 0.000 2.296 77 L HA 0.449 4.789 4.340 -0.001 0.000 0.286 77 L C 0.111 177.087 176.870 0.177 0.000 1.023 77 L CA -1.069 53.863 54.840 0.154 0.000 0.812 77 L CB 1.421 43.568 42.059 0.147 0.000 1.223 77 L HN 0.229 nan 8.230 nan 0.000 0.421 78 L N 3.818 125.159 121.223 0.195 0.000 2.287 78 L HA 0.462 4.801 4.340 -0.001 0.000 0.287 78 L C -1.016 176.020 176.870 0.277 0.000 1.022 78 L CA -0.018 54.950 54.840 0.212 0.000 0.814 78 L CB 1.180 43.339 42.059 0.166 0.000 1.217 78 L HN 0.362 nan 8.230 nan 0.000 0.420 79 F N 4.646 124.678 119.950 0.137 0.000 2.375 79 F HA 0.544 5.071 4.527 -0.001 0.000 0.362 79 F C -0.288 175.549 175.800 0.062 0.000 1.129 79 F CA 0.077 58.149 58.000 0.120 0.000 1.154 79 F CB 0.670 39.730 39.000 0.100 0.000 1.205 79 F HN 0.552 nan 8.300 nan 0.000 0.513 80 T N 7.721 122.121 114.554 -0.257 0.000 2.864 80 T HA 0.228 4.577 4.350 -0.001 0.000 0.299 80 T C -1.115 173.408 174.700 -0.296 0.000 1.011 80 T CA -0.288 61.726 62.100 -0.144 0.000 0.975 80 T CB 0.290 69.153 68.868 -0.008 0.000 0.962 80 T HN 0.424 nan 8.240 nan 0.000 0.448 81 F N 4.400 124.191 119.950 -0.264 0.000 2.335 81 F HA 0.595 5.121 4.527 -0.001 0.000 0.365 81 F C 0.407 176.230 175.800 0.038 0.000 1.122 81 F CA -1.178 56.722 58.000 -0.167 0.000 1.151 81 F CB 0.411 39.371 39.000 -0.067 0.000 1.282 81 F HN 0.298 nan 8.300 nan 0.000 0.513 82 R N 4.197 124.436 120.500 -0.436 0.000 2.267 82 R HA 0.263 4.603 4.340 -0.001 0.000 0.319 82 R C -0.245 175.813 176.300 -0.403 0.000 1.067 82 R CA -0.106 55.822 56.100 -0.285 0.000 0.936 82 R CB 0.344 30.468 30.300 -0.293 0.000 1.006 82 R HN 0.692 nan 8.270 nan 0.000 0.452 83 S N 3.270 118.917 115.700 -0.089 0.000 2.593 83 S HA 0.290 4.759 4.470 -0.001 0.000 0.269 83 S C 1.352 175.900 174.600 -0.086 0.000 1.334 83 S CA -0.253 57.949 58.200 0.003 0.000 1.015 83 S CB 1.563 64.773 63.200 0.017 0.000 0.912 83 S HN 0.698 nan 8.310 nan 0.000 0.541 84 A N 2.422 125.214 122.820 -0.046 0.000 1.940 84 A HA -0.138 4.182 4.320 -0.001 0.000 0.219 84 A C 2.142 179.690 177.584 -0.061 0.000 1.176 84 A CA 1.715 53.705 52.037 -0.078 0.000 0.631 84 A CB -0.916 18.060 19.000 -0.040 0.000 0.814 84 A HN 0.945 nan 8.150 nan 0.000 0.446 85 K N -0.109 120.280 120.400 -0.018 0.000 2.113 85 K HA -0.163 4.157 4.320 -0.001 0.000 0.208 85 K C 0.527 177.160 176.600 0.055 0.000 1.047 85 K CA 1.527 57.826 56.287 0.020 0.000 0.928 85 K CB -0.159 32.365 32.500 0.040 0.000 0.716 85 K HN 0.614 nan 8.250 nan 0.000 0.446 86 E N -0.265 119.956 120.200 0.035 0.000 2.723 86 E HA 0.139 4.489 4.350 -0.001 0.000 0.219 86 E C 0.098 176.658 176.600 -0.067 0.000 1.060 86 E CA -0.054 56.410 56.400 0.106 0.000 1.291 86 E CB 0.871 30.679 29.700 0.180 0.000 1.265 86 E HN 0.467 nan 8.360 nan 0.000 0.438 87 G N 0.913 109.547 108.800 -0.277 0.000 2.157 87 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.248 87 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.248 87 G C 0.598 175.239 174.900 -0.432 0.000 0.979 87 G CA -0.265 44.459 45.100 -0.628 0.000 0.650 87 G HN 0.522 nan 8.290 nan 0.000 0.529 88 G N -0.777 107.837 108.800 -0.309 0.000 2.606 88 G HA2 0.493 4.453 3.960 -0.001 0.000 0.252 88 G HA3 0.493 4.453 3.960 -0.001 0.000 0.252 88 G C 0.704 175.412 174.900 -0.320 0.000 1.206 88 G CA 0.222 45.122 45.100 -0.334 0.000 0.861 88 G HN 0.143 nan 8.290 nan 0.000 0.561 89 E N -0.343 119.623 120.200 -0.391 0.000 2.400 89 E HA 0.035 4.385 4.350 -0.001 0.000 0.195 89 E C 0.818 177.282 176.600 -0.227 0.000 1.012 89 E CA 0.659 56.846 56.400 -0.355 0.000 0.875 89 E CB 0.506 29.872 29.700 -0.557 0.000 0.859 89 E HN 0.564 nan 8.360 nan 0.000 0.498 90 Q N -0.458 119.231 119.800 -0.185 0.000 2.423 90 Q HA 0.652 4.992 4.340 -0.001 0.000 0.278 90 Q C -1.132 174.929 176.000 0.102 0.000 1.097 90 Q CA -0.730 55.066 55.803 -0.011 0.000 0.809 90 Q CB 2.614 31.427 28.738 0.126 0.000 1.391 90 Q HN -0.006 nan 8.270 nan 0.000 0.428 91 A N 2.272 125.153 122.820 0.102 0.000 2.301 91 A HA 0.781 5.101 4.320 -0.001 0.000 0.312 91 A C -0.945 176.716 177.584 0.129 0.000 1.182 91 A CA -0.328 51.770 52.037 0.102 0.000 0.826 91 A CB 0.486 19.508 19.000 0.037 0.000 1.134 91 A HN 0.629 nan 8.150 nan 0.000 0.501 92 L N 1.297 122.586 121.223 0.110 0.000 2.424 92 L HA 0.494 4.834 4.340 -0.001 0.000 0.258 92 L C 0.556 177.429 176.870 0.005 0.000 0.995 92 L CA -0.830 54.020 54.840 0.017 0.000 0.821 92 L CB 2.793 44.776 42.059 -0.126 0.000 1.383 92 L HN 0.934 nan 8.230 nan 0.000 0.410 93 T N -2.999 111.549 114.554 -0.009 0.000 2.849 93 T HA 0.133 4.483 4.350 -0.001 0.000 0.284 93 T C 1.070 175.772 174.700 0.004 0.000 1.004 93 T CA -0.244 61.852 62.100 -0.006 0.000 1.021 93 T CB 1.266 70.130 68.868 -0.007 0.000 1.013 93 T HN 0.652 nan 8.240 nan 0.000 0.527 94 T N 1.651 116.206 114.554 0.003 0.000 2.699 94 T HA -0.044 4.306 4.350 -0.001 0.000 0.268 94 T C 2.254 176.997 174.700 0.071 0.000 1.036 94 T CA 1.717 63.834 62.100 0.029 0.000 1.147 94 T CB -1.016 67.862 68.868 0.016 0.000 0.862 94 T HN 0.867 nan 8.240 nan 0.000 0.446 95 G N 0.744 109.561 108.800 0.028 0.000 2.402 95 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.216 95 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.216 95 G C 1.512 176.408 174.900 -0.007 0.000 1.162 95 G CA 0.466 45.571 45.100 0.009 0.000 0.777 95 G HN 0.485 nan 8.290 nan 0.000 0.539 96 Q N -1.092 118.700 119.800 -0.013 0.000 2.119 96 Q HA -0.081 4.259 4.340 -0.001 0.000 0.201 96 Q C 2.174 178.128 176.000 -0.076 0.000 0.972 96 Q CA 1.141 56.913 55.803 -0.052 0.000 0.847 96 Q CB -0.252 28.446 28.738 -0.065 0.000 0.903 96 Q HN 0.664 nan 8.270 nan 0.000 0.433 97 Y N 1.107 121.297 120.300 -0.184 0.000 2.163 97 Y HA -0.235 4.314 4.550 -0.001 0.000 0.288 97 Y C 1.902 177.732 175.900 -0.116 0.000 1.136 97 Y CA 1.207 59.178 58.100 -0.216 0.000 1.147 97 Y CB -0.032 38.342 38.460 -0.143 0.000 0.987 97 Y HN 0.004 nan 8.280 nan 0.000 0.509 98 I N 0.735 121.307 120.570 0.004 0.000 2.179 98 I HA -0.295 3.875 4.170 -0.001 0.000 0.242 98 I C 1.881 177.891 176.117 -0.178 0.000 1.088 98 I CA 1.657 62.899 61.300 -0.097 0.000 1.357 98 I CB -1.356 36.637 38.000 -0.012 0.000 1.051 98 I HN 0.305 nan 8.210 nan 0.000 0.409 99 D N 0.647 120.961 120.400 -0.143 0.000 2.117 99 D HA -0.175 4.465 4.640 -0.001 0.000 0.197 99 D C 2.177 178.376 176.300 -0.168 0.000 0.987 99 D CA 0.868 54.774 54.000 -0.157 0.000 0.829 99 D CB -0.360 40.374 40.800 -0.111 0.000 0.961 99 D HN 0.179 nan 8.370 nan 0.000 0.460 100 L N 1.286 122.410 121.223 -0.165 0.000 1.989 100 L HA -0.154 4.186 4.340 -0.001 0.000 0.211 100 L C 1.667 178.423 176.870 -0.190 0.000 1.071 100 L CA 1.699 56.460 54.840 -0.132 0.000 0.749 100 L CB -0.595 41.384 42.059 -0.134 0.000 0.890 100 L HN -0.043 nan 8.230 nan 0.000 0.431 101 N N -0.326 118.229 118.700 -0.242 0.000 2.120 101 N HA -0.169 4.570 4.740 -0.001 0.000 0.188 101 N C 1.930 177.282 175.510 -0.263 0.000 1.024 101 N CA 1.444 54.335 53.050 -0.265 0.000 0.852 101 N CB -0.183 38.142 38.487 -0.270 0.000 1.003 101 N HN 0.429 nan 8.380 nan 0.000 0.424 102 R N 0.872 121.230 120.500 -0.238 0.000 2.096 102 R HA 0.002 4.342 4.340 -0.001 0.000 0.235 102 R C 2.253 178.448 176.300 -0.175 0.000 1.127 102 R CA 1.250 57.209 56.100 -0.235 0.000 0.968 102 R CB -0.254 29.767 30.300 -0.464 0.000 0.861 102 R HN 0.172 nan 8.270 nan 0.000 0.440 103 A N 1.095 123.792 122.820 -0.204 0.000 1.969 103 A HA -0.063 4.257 4.320 -0.001 0.000 0.218 103 A C 2.318 179.768 177.584 -0.224 0.000 1.169 103 A CA 1.551 53.488 52.037 -0.167 0.000 0.635 103 A CB -0.475 18.447 19.000 -0.130 0.000 0.810 103 A HN 0.391 nan 8.150 nan 0.000 0.445 104 A N -0.590 121.984 122.820 -0.409 0.000 1.897 104 A HA 0.063 4.383 4.320 -0.001 0.000 0.215 104 A C 2.200 179.587 177.584 -0.328 0.000 1.181 104 A CA 1.556 53.242 52.037 -0.586 0.000 0.620 104 A CB -0.840 17.261 19.000 -1.498 0.000 0.821 104 A HN 0.333 nan 8.150 nan 0.000 0.443 105 V N 0.764 120.530 119.914 -0.247 0.000 2.287 105 V HA -0.267 3.852 4.120 -0.001 0.000 0.248 105 V C 2.199 178.191 176.094 -0.171 0.000 1.053 105 V CA 2.398 64.602 62.300 -0.160 0.000 1.027 105 V CB -0.799 30.961 31.823 -0.104 0.000 0.646 105 V HN 0.495 nan 8.190 nan 0.000 0.447 106 D N 0.350 120.654 120.400 -0.161 0.000 2.149 106 D HA -0.140 4.500 4.640 -0.001 0.000 0.198 106 D C 2.432 178.706 176.300 -0.044 0.000 0.990 106 D CA 1.780 55.712 54.000 -0.113 0.000 0.839 106 D CB -0.342 40.429 40.800 -0.049 0.000 0.948 106 D HN 0.609 nan 8.370 nan 0.000 0.460 107 S N -0.424 115.239 115.700 -0.062 0.000 2.400 107 S HA -0.078 4.391 4.470 -0.001 0.000 0.232 107 S C 1.962 176.554 174.600 -0.014 0.000 1.025 107 S CA 1.608 59.787 58.200 -0.035 0.000 0.993 107 S CB -0.517 62.654 63.200 -0.049 0.000 0.808 107 S HN 0.384 nan 8.310 nan 0.000 0.478 108 G N 0.759 109.551 108.800 -0.014 0.000 2.162 108 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.260 108 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.260 108 G C 0.502 175.407 174.900 0.007 0.000 0.976 108 G CA 0.533 45.637 45.100 0.007 0.000 0.655 108 G HN 0.574 nan 8.290 nan 0.000 0.533 109 L N -0.161 121.063 121.223 0.001 0.000 2.477 109 L HA 0.339 4.679 4.340 -0.001 0.000 0.220 109 L C 1.337 178.232 176.870 0.042 0.000 1.106 109 L CA 0.799 55.649 54.840 0.016 0.000 0.851 109 L CB 0.279 42.347 42.059 0.014 0.000 0.994 109 L HN 0.407 nan 8.230 nan 0.000 0.462 110 V N -5.343 114.596 119.914 0.041 0.000 2.769 110 V HA 0.418 4.537 4.120 -0.001 0.000 0.312 110 V C -0.017 176.116 176.094 0.066 0.000 1.061 110 V CA -0.770 61.580 62.300 0.083 0.000 0.931 110 V CB 2.124 34.025 31.823 0.130 0.000 1.010 110 V HN -0.026 nan 8.190 nan 0.000 0.433 111 D N 2.438 122.890 120.400 0.087 0.000 2.301 111 D HA 0.239 4.878 4.640 -0.001 0.000 0.206 111 D C 0.311 176.662 176.300 0.086 0.000 0.979 111 D CA 1.340 55.386 54.000 0.076 0.000 0.874 111 D CB 0.591 41.436 40.800 0.075 0.000 0.968 111 D HN 0.589 nan 8.370 nan 0.000 0.510 112 M N 0.733 120.400 119.600 0.110 0.000 2.470 112 M HA 0.402 4.881 4.480 -0.001 0.000 0.285 112 M C -0.984 175.410 176.300 0.157 0.000 1.213 112 M CA -0.753 54.618 55.300 0.120 0.000 0.901 112 M CB 3.503 36.177 32.600 0.123 0.000 1.718 112 M HN -0.208 nan 8.290 nan 0.000 0.469 113 I N -1.963 118.690 120.570 0.138 0.000 2.740 113 I HA 0.660 4.830 4.170 -0.001 0.000 0.303 113 I C -1.118 175.099 176.117 0.167 0.000 1.044 113 I CA -0.649 60.762 61.300 0.184 0.000 1.064 113 I CB 1.993 40.063 38.000 0.117 0.000 1.249 113 I HN 0.565 nan 8.210 nan 0.000 0.433 114 D N 5.993 126.513 120.400 0.199 0.000 2.233 114 D HA 0.483 5.122 4.640 -0.001 0.000 0.240 114 D C -1.288 175.135 176.300 0.205 0.000 1.074 114 D CA -0.236 53.878 54.000 0.190 0.000 0.838 114 D CB 1.670 42.591 40.800 0.202 0.000 1.124 114 D HN 0.578 nan 8.370 nan 0.000 0.475 115 L N 3.123 124.461 121.223 0.192 0.000 2.362 115 L HA 0.347 4.686 4.340 -0.001 0.000 0.275 115 L C 0.328 177.336 176.870 0.231 0.000 0.998 115 L CA -0.883 54.106 54.840 0.247 0.000 0.820 115 L CB 2.168 44.325 42.059 0.164 0.000 1.270 115 L HN 0.288 nan 8.230 nan 0.000 0.415 116 E N 1.931 122.307 120.200 0.294 0.000 2.290 116 E HA 0.012 4.362 4.350 -0.001 0.000 0.277 116 E C 0.611 177.247 176.600 0.060 0.000 1.035 116 E CA -0.407 56.085 56.400 0.153 0.000 0.873 116 E CB 1.696 31.474 29.700 0.130 0.000 1.029 116 E HN 0.404 nan 8.360 nan 0.000 0.419 117 L N 4.098 125.281 121.223 -0.068 0.000 2.021 117 L HA -0.209 4.131 4.340 -0.001 0.000 0.215 117 L C 1.093 177.904 176.870 -0.099 0.000 1.074 117 L CA 1.913 56.645 54.840 -0.180 0.000 0.760 117 L CB -0.230 41.562 42.059 -0.444 0.000 0.889 117 L HN 0.557 nan 8.230 nan 0.000 0.433 118 F N -0.345 119.622 119.950 0.029 0.000 2.695 118 F HA 0.115 4.642 4.527 -0.001 0.000 0.301 118 F C 2.092 177.886 175.800 -0.011 0.000 1.182 118 F CA 0.339 58.345 58.000 0.010 0.000 1.412 118 F CB -1.647 37.359 39.000 0.010 0.000 1.056 118 F HN 0.028 nan 8.300 nan 0.000 0.522 119 T N -0.560 114.074 114.554 0.134 0.000 2.821 119 T HA 0.212 4.561 4.350 -0.001 0.000 0.267 119 T C 1.098 175.839 174.700 0.069 0.000 1.046 119 T CA 1.350 63.475 62.100 0.042 0.000 1.139 119 T CB -0.399 68.508 68.868 0.065 0.000 0.871 119 T HN 0.436 nan 8.240 nan 0.000 0.454 120 G N 0.642 109.504 108.800 0.104 0.000 2.621 120 G HA2 0.099 4.059 3.960 -0.001 0.000 0.355 120 G HA3 0.099 4.059 3.960 -0.001 0.000 0.355 120 G C -0.376 174.574 174.900 0.084 0.000 1.509 120 G CA -0.459 44.692 45.100 0.086 0.000 1.000 120 G HN -0.040 nan 8.290 nan 0.000 0.646 121 D N 1.195 121.644 120.400 0.081 0.000 2.126 121 D HA -0.119 4.521 4.640 -0.001 0.000 0.190 121 D C 1.930 178.265 176.300 0.057 0.000 1.001 121 D CA 1.804 55.845 54.000 0.068 0.000 0.841 121 D CB 0.160 40.997 40.800 0.062 0.000 0.949 121 D HN 0.506 nan 8.370 nan 0.000 0.446 122 D N 0.424 120.853 120.400 0.049 0.000 2.092 122 D HA -0.128 4.511 4.640 -0.001 0.000 0.193 122 D C 2.103 178.430 176.300 0.045 0.000 0.994 122 D CA 1.003 55.028 54.000 0.042 0.000 0.828 122 D CB -0.319 40.501 40.800 0.033 0.000 0.963 122 D HN 0.266 nan 8.370 nan 0.000 0.450 123 E N 0.357 120.588 120.200 0.051 0.000 2.038 123 E HA -0.117 4.233 4.350 -0.001 0.000 0.195 123 E C 2.351 178.993 176.600 0.070 0.000 1.000 123 E CA 0.507 56.941 56.400 0.058 0.000 0.803 123 E CB -0.464 29.280 29.700 0.074 0.000 0.750 123 E HN 0.069 nan 8.360 nan 0.000 0.448 124 V N 1.086 121.050 119.914 0.083 0.000 2.295 124 V HA -0.300 3.819 4.120 -0.001 0.000 0.246 124 V C 2.321 178.450 176.094 0.059 0.000 1.049 124 V CA 1.971 64.322 62.300 0.085 0.000 1.024 124 V CB -0.451 31.422 31.823 0.083 0.000 0.648 124 V HN 0.217 nan 8.190 nan 0.000 0.447 125 K N -0.147 120.286 120.400 0.055 0.000 2.044 125 K HA -0.229 4.091 4.320 -0.001 0.000 0.210 125 K C 2.208 178.839 176.600 0.052 0.000 1.049 125 K CA 1.732 58.050 56.287 0.052 0.000 0.927 125 K CB -0.352 32.178 32.500 0.051 0.000 0.713 125 K HN 0.458 nan 8.250 nan 0.000 0.443 126 A N 0.220 123.070 122.820 0.050 0.000 1.898 126 A HA -0.126 4.194 4.320 -0.001 0.000 0.216 126 A C 2.133 179.754 177.584 0.062 0.000 1.181 126 A CA 2.111 54.180 52.037 0.053 0.000 0.620 126 A CB -0.819 18.202 19.000 0.036 0.000 0.819 126 A HN 0.400 nan 8.150 nan 0.000 0.442 127 T N -0.472 114.107 114.554 0.042 0.000 2.857 127 T HA -0.067 4.282 4.350 -0.001 0.000 0.266 127 T C 1.861 176.578 174.700 0.029 0.000 1.048 127 T CA 1.321 63.443 62.100 0.036 0.000 1.139 127 T CB -0.333 68.540 68.868 0.009 0.000 0.874 127 T HN 0.141 nan 8.240 nan 0.000 0.455 128 V N 1.652 121.558 119.914 -0.013 0.000 2.295 128 V HA -0.129 3.991 4.120 -0.001 0.000 0.246 128 V C 2.887 178.875 176.094 -0.177 0.000 1.049 128 V CA 2.068 64.287 62.300 -0.134 0.000 1.024 128 V CB -1.409 30.371 31.823 -0.073 0.000 0.648 128 V HN 0.586 nan 8.190 nan 0.000 0.447 129 G N -1.535 107.270 108.800 0.007 0.000 2.476 129 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.218 129 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.218 129 G C 1.581 176.543 174.900 0.104 0.000 1.164 129 G CA 1.348 46.499 45.100 0.086 0.000 0.768 129 G HN 0.545 nan 8.290 nan 0.000 0.560 130 Y N 2.000 122.300 120.300 0.001 0.000 2.165 130 Y HA -0.031 4.519 4.550 -0.001 0.000 0.286 130 Y C 2.966 178.891 175.900 0.042 0.000 1.155 130 Y CA 1.446 59.564 58.100 0.030 0.000 1.164 130 Y CB -0.336 38.108 38.460 -0.027 0.000 0.978 130 Y HN 0.264 nan 8.280 nan 0.000 0.513 131 A N -0.555 122.278 122.820 0.020 0.000 1.877 131 A HA -0.235 4.084 4.320 -0.001 0.000 0.216 131 A C 1.906 179.481 177.584 -0.015 0.000 1.186 131 A CA 2.029 54.031 52.037 -0.058 0.000 0.620 131 A CB -1.279 17.653 19.000 -0.113 0.000 0.822 131 A HN 0.738 nan 8.150 nan 0.000 0.443 132 H N -0.826 118.262 119.070 0.030 0.000 2.352 132 H HA -0.147 4.409 4.556 -0.001 0.000 0.299 132 H C 2.343 177.658 175.328 -0.021 0.000 1.097 132 H CA 1.372 57.427 56.048 0.012 0.000 1.311 132 H CB -0.051 29.722 29.762 0.018 0.000 1.377 132 H HN 0.577 nan 8.280 nan 0.000 0.504 133 Q N 0.072 119.917 119.800 0.075 0.000 2.173 133 Q HA -0.203 4.137 4.340 -0.001 0.000 0.208 133 Q C 1.000 176.885 176.000 -0.192 0.000 0.989 133 Q CA 1.530 57.294 55.803 -0.065 0.000 0.872 133 Q CB -0.016 28.649 28.738 -0.122 0.000 0.909 133 Q HN 0.700 nan 8.270 nan 0.000 0.420 134 H N -0.688 118.275 119.070 -0.177 0.000 2.517 134 H HA 0.173 4.729 4.556 -0.001 0.000 0.282 134 H C -0.074 175.214 175.328 -0.067 0.000 1.023 134 H CA 0.010 55.968 56.048 -0.151 0.000 1.169 134 H CB -0.011 29.615 29.762 -0.227 0.000 1.454 134 H HN 0.267 nan 8.280 nan 0.000 0.556 135 N N 0.188 118.920 118.700 0.054 0.000 2.776 135 N HA -0.174 4.565 4.740 -0.001 0.000 0.249 135 N C -1.214 174.341 175.510 0.076 0.000 1.111 135 N CA 0.034 53.117 53.050 0.055 0.000 0.711 135 N CB -0.821 37.678 38.487 0.020 0.000 1.065 135 N HN 0.029 nan 8.380 nan 0.000 0.556 136 V N 1.280 121.251 119.914 0.095 0.000 2.417 136 V HA 0.700 4.819 4.120 -0.001 0.000 0.291 136 V C 0.719 176.884 176.094 0.118 0.000 1.024 136 V CA -0.244 62.104 62.300 0.080 0.000 0.861 136 V CB 1.426 33.272 31.823 0.038 0.000 0.985 136 V HN 0.355 nan 8.190 nan 0.000 0.436 137 A N 4.814 127.705 122.820 0.119 0.000 2.351 137 A HA 0.678 4.998 4.320 -0.001 0.000 0.257 137 A C -0.367 177.283 177.584 0.111 0.000 1.087 137 A CA -0.242 51.882 52.037 0.146 0.000 0.798 137 A CB 0.702 19.771 19.000 0.115 0.000 1.033 137 A HN 0.700 nan 8.150 nan 0.000 0.488 138 V N 3.296 123.283 119.914 0.123 0.000 2.444 138 V HA 0.297 4.417 4.120 -0.001 0.000 0.294 138 V C -0.262 175.893 176.094 0.102 0.000 1.022 138 V CA -0.176 62.173 62.300 0.082 0.000 0.850 138 V CB 1.373 33.203 31.823 0.012 0.000 0.992 138 V HN 0.718 nan 8.190 nan 0.000 0.426 139 I N 5.603 126.238 120.570 0.108 0.000 2.304 139 I HA 0.400 4.569 4.170 -0.001 0.000 0.291 139 I C 0.005 176.184 176.117 0.103 0.000 1.018 139 I CA -0.023 61.343 61.300 0.110 0.000 1.260 139 I CB 1.267 39.349 38.000 0.137 0.000 1.390 139 I HN 0.555 nan 8.210 nan 0.000 0.475 140 M N 7.254 126.898 119.600 0.073 0.000 2.180 140 M HA 0.374 4.853 4.480 -0.001 0.000 0.350 140 M C -0.286 176.022 176.300 0.013 0.000 1.125 140 M CA -0.151 55.180 55.300 0.051 0.000 1.031 140 M CB 1.172 33.789 32.600 0.028 0.000 1.623 140 M HN 0.668 nan 8.290 nan 0.000 0.451 141 S N 4.279 119.987 115.700 0.014 0.000 2.599 141 S HA 0.667 5.137 4.470 -0.001 0.000 0.294 141 S C -1.118 173.375 174.600 -0.179 0.000 1.094 141 S CA -0.910 57.245 58.200 -0.074 0.000 0.931 141 S CB 2.002 65.255 63.200 0.089 0.000 1.093 141 S HN 0.869 nan 8.310 nan 0.000 0.488 142 N N 0.432 118.871 118.700 -0.434 0.000 2.324 142 N HA 0.366 5.106 4.740 -0.001 0.000 0.285 142 N C -2.197 172.927 175.510 -0.643 0.000 1.076 142 N CA -0.306 52.522 53.050 -0.371 0.000 0.864 142 N CB 1.747 40.030 38.487 -0.341 0.000 1.632 142 N HN 0.863 nan 8.380 nan 0.000 0.478 143 H N 0.229 119.284 119.070 -0.025 0.000 2.806 143 H HA 0.371 4.927 4.556 -0.001 0.000 0.367 143 H C -1.328 173.989 175.328 -0.018 0.000 1.136 143 H CA -0.647 55.347 56.048 -0.090 0.000 1.178 143 H CB 2.030 31.766 29.762 -0.042 0.000 1.718 143 H HN 0.332 nan 8.280 nan 0.000 0.540 144 D N 2.286 122.666 120.400 -0.034 0.000 2.473 144 D HA 0.124 4.764 4.640 -0.001 0.000 0.253 144 D C -0.467 175.775 176.300 -0.097 0.000 1.233 144 D CA -0.449 53.580 54.000 0.050 0.000 0.908 144 D CB 0.482 41.315 40.800 0.055 0.000 1.170 144 D HN 0.436 nan 8.370 nan 0.000 0.558 145 F N 1.536 121.467 119.950 -0.031 0.000 2.811 145 F HA 0.120 4.647 4.527 -0.001 0.000 0.301 145 F C 1.437 176.991 175.800 -0.411 0.000 1.151 145 F CA 0.471 58.335 58.000 -0.227 0.000 1.412 145 F CB 0.333 39.141 39.000 -0.320 0.000 1.113 145 F HN 0.496 nan 8.300 nan 0.000 0.579 146 H N -1.203 117.944 119.070 0.129 0.000 2.800 146 H HA 0.204 4.759 4.556 -0.001 0.000 0.257 146 H C 0.423 175.773 175.328 0.037 0.000 0.967 146 H CA 0.062 56.157 56.048 0.080 0.000 1.192 146 H CB 0.522 30.328 29.762 0.073 0.000 1.441 146 H HN 0.031 nan 8.280 nan 0.000 0.461 147 K N -0.658 119.813 120.400 0.118 0.000 2.507 147 K HA 0.494 4.814 4.320 -0.001 0.000 0.284 147 K C -1.349 175.263 176.600 0.020 0.000 1.038 147 K CA -0.964 55.360 56.287 0.061 0.000 0.903 147 K CB 1.782 34.322 32.500 0.068 0.000 1.531 147 K HN -0.227 nan 8.250 nan 0.000 0.430 148 T N 2.783 117.342 114.554 0.008 0.000 2.791 148 T HA 0.383 4.732 4.350 -0.001 0.000 0.288 148 T C -2.562 172.138 174.700 0.001 0.000 0.999 148 T CA -1.269 60.826 62.100 -0.009 0.000 0.952 148 T CB 1.241 70.097 68.868 -0.021 0.000 0.938 148 T HN 0.389 nan 8.240 nan 0.000 0.444 149 P HA 0.367 nan 4.420 nan 0.000 0.272 149 P C -0.330 176.971 177.300 0.001 0.000 1.240 149 P CA -0.577 62.530 63.100 0.011 0.000 0.791 149 P CB 0.365 32.077 31.700 0.021 0.000 0.978 150 A N 1.484 124.306 122.820 0.004 0.000 2.507 150 A HA 0.305 4.625 4.320 -0.001 0.000 0.235 150 A C 1.708 179.290 177.584 -0.003 0.000 1.070 150 A CA 0.474 52.511 52.037 -0.000 0.000 0.768 150 A CB -0.615 18.387 19.000 0.003 0.000 1.011 150 A HN 0.608 nan 8.150 nan 0.000 0.502 151 A N 1.176 123.993 122.820 -0.006 0.000 1.948 151 A HA -0.165 4.155 4.320 -0.001 0.000 0.220 151 A C 1.700 179.285 177.584 0.002 0.000 1.177 151 A CA 2.242 54.276 52.037 -0.006 0.000 0.636 151 A CB -0.666 18.330 19.000 -0.006 0.000 0.815 151 A HN 0.897 nan 8.150 nan 0.000 0.449 152 E N -0.255 119.948 120.200 0.005 0.000 2.110 152 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 152 E C 1.899 178.495 176.600 -0.007 0.000 0.988 152 E CA 1.333 57.736 56.400 0.005 0.000 0.804 152 E CB -0.224 29.481 29.700 0.008 0.000 0.745 152 E HN 0.839 nan 8.360 nan 0.000 0.458 153 E N 0.413 120.612 120.200 -0.001 0.000 2.107 153 E HA -0.113 4.237 4.350 -0.001 0.000 0.191 153 E C 1.909 178.507 176.600 -0.003 0.000 0.982 153 E CA 0.601 57.004 56.400 0.005 0.000 0.809 153 E CB 0.010 29.722 29.700 0.019 0.000 0.756 153 E HN 0.248 nan 8.360 nan 0.000 0.459 154 I N 0.364 120.928 120.570 -0.010 0.000 2.226 154 I HA -0.249 3.920 4.170 -0.001 0.000 0.245 154 I C 2.307 178.406 176.117 -0.032 0.000 1.100 154 I CA 0.660 61.946 61.300 -0.024 0.000 1.374 154 I CB -0.134 37.850 38.000 -0.026 0.000 1.057 154 I HN 0.056 nan 8.210 nan 0.000 0.413 155 V N 0.465 120.365 119.914 -0.023 0.000 2.343 155 V HA -0.332 3.788 4.120 -0.001 0.000 0.247 155 V C 2.485 178.527 176.094 -0.088 0.000 1.051 155 V CA 2.061 64.341 62.300 -0.034 0.000 1.036 155 V CB -0.708 31.111 31.823 -0.007 0.000 0.654 155 V HN 0.514 nan 8.190 nan 0.000 0.451 156 Q N -0.160 119.592 119.800 -0.080 0.000 2.135 156 Q HA -0.234 4.106 4.340 -0.001 0.000 0.204 156 Q C 2.464 178.423 176.000 -0.068 0.000 0.981 156 Q CA 1.768 57.520 55.803 -0.086 0.000 0.856 156 Q CB -0.034 28.677 28.738 -0.045 0.000 0.902 156 Q HN 0.571 nan 8.270 nan 0.000 0.425 157 R N -0.242 120.224 120.500 -0.056 0.000 2.075 157 R HA -0.080 4.259 4.340 -0.001 0.000 0.232 157 R C 2.400 178.643 176.300 -0.096 0.000 1.126 157 R CA 1.255 57.304 56.100 -0.084 0.000 0.963 157 R CB -0.224 30.010 30.300 -0.110 0.000 0.858 157 R HN 0.300 nan 8.270 nan 0.000 0.435 158 L N 0.132 121.309 121.223 -0.076 0.000 2.093 158 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 158 L C 2.552 179.393 176.870 -0.048 0.000 1.085 158 L CA 1.303 56.110 54.840 -0.055 0.000 0.755 158 L CB -0.316 41.726 42.059 -0.027 0.000 0.904 158 L HN 0.126 nan 8.230 nan 0.000 0.435 159 R N 0.085 120.538 120.500 -0.078 0.000 2.096 159 R HA -0.187 4.152 4.340 -0.001 0.000 0.235 159 R C 2.315 178.580 176.300 -0.059 0.000 1.127 159 R CA 1.277 57.321 56.100 -0.093 0.000 0.968 159 R CB -0.237 29.938 30.300 -0.208 0.000 0.861 159 R HN 0.256 nan 8.270 nan 0.000 0.440 160 K N 0.721 121.086 120.400 -0.059 0.000 2.147 160 K HA -0.108 4.211 4.320 -0.001 0.000 0.205 160 K C 2.035 178.619 176.600 -0.027 0.000 1.049 160 K CA 1.247 57.512 56.287 -0.036 0.000 0.936 160 K CB 0.072 32.553 32.500 -0.031 0.000 0.722 160 K HN 0.094 nan 8.250 nan 0.000 0.446 161 M N 0.426 120.002 119.600 -0.041 0.000 2.132 161 M HA -0.191 4.289 4.480 -0.001 0.000 0.263 161 M C 2.244 178.550 176.300 0.009 0.000 1.065 161 M CA 1.632 56.918 55.300 -0.023 0.000 1.122 161 M CB -0.192 32.386 32.600 -0.037 0.000 1.365 161 M HN 0.172 nan 8.290 nan 0.000 0.411 162 Q N 0.366 120.173 119.800 0.011 0.000 2.061 162 Q HA -0.221 4.119 4.340 -0.001 0.000 0.204 162 Q C 1.897 177.917 176.000 0.034 0.000 0.984 162 Q CA 1.717 57.538 55.803 0.030 0.000 0.846 162 Q CB -0.255 28.502 28.738 0.031 0.000 0.902 162 Q HN 0.595 nan 8.270 nan 0.000 0.421 163 E N 0.559 120.772 120.200 0.021 0.000 2.118 163 E HA -0.177 4.173 4.350 -0.001 0.000 0.195 163 E C 1.772 178.395 176.600 0.038 0.000 0.992 163 E CA 0.852 57.268 56.400 0.025 0.000 0.804 163 E CB -0.107 29.602 29.700 0.015 0.000 0.741 163 E HN 0.321 nan 8.360 nan 0.000 0.458 164 L N -0.377 120.868 121.223 0.037 0.000 2.610 164 L HA 0.065 4.405 4.340 -0.001 0.000 0.232 164 L C 1.310 178.223 176.870 0.073 0.000 1.149 164 L CA 0.451 55.320 54.840 0.048 0.000 0.872 164 L CB -0.130 41.952 42.059 0.037 0.000 0.992 164 L HN 0.373 nan 8.230 nan 0.000 0.447 165 G N -0.269 108.584 108.800 0.088 0.000 2.141 165 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.231 165 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.231 165 G C 0.424 175.439 174.900 0.191 0.000 0.984 165 G CA -0.104 45.087 45.100 0.152 0.000 0.660 165 G HN 0.483 nan 8.290 nan 0.000 0.525 166 A N 0.236 123.126 122.820 0.116 0.000 2.540 166 A HA 0.447 4.766 4.320 -0.001 0.000 0.239 166 A C 1.302 178.964 177.584 0.130 0.000 1.061 166 A CA 1.038 53.141 52.037 0.110 0.000 0.758 166 A CB 0.240 19.279 19.000 0.064 0.000 0.991 166 A HN 0.332 nan 8.150 nan 0.000 0.502 167 D N 0.998 121.492 120.400 0.158 0.000 2.149 167 D HA 0.013 4.652 4.640 -0.001 0.000 0.201 167 D C 0.145 176.495 176.300 0.084 0.000 0.972 167 D CA 1.497 55.572 54.000 0.125 0.000 0.835 167 D CB 0.132 41.019 40.800 0.145 0.000 0.966 167 D HN 0.574 nan 8.370 nan 0.000 0.476 168 I N 1.503 122.122 120.570 0.083 0.000 2.517 168 I HA 0.208 4.377 4.170 -0.001 0.000 0.280 168 I C -2.724 173.428 176.117 0.058 0.000 1.061 168 I CA -2.021 59.319 61.300 0.067 0.000 1.091 168 I CB 2.666 40.709 38.000 0.071 0.000 1.205 168 I HN -0.394 nan 8.210 nan 0.000 0.459 169 P HA 0.146 nan 4.420 nan 0.000 0.271 169 P C -0.922 176.386 177.300 0.013 0.000 1.216 169 P CA -0.248 62.862 63.100 0.016 0.000 0.776 169 P CB 0.699 32.403 31.700 0.006 0.000 0.881 170 K N 3.549 123.939 120.400 -0.017 0.000 2.482 170 K HA 0.636 4.956 4.320 -0.001 0.000 0.251 170 K C -1.786 174.731 176.600 -0.139 0.000 0.936 170 K CA -0.740 55.529 56.287 -0.030 0.000 0.791 170 K CB 1.520 34.038 32.500 0.029 0.000 1.213 170 K HN 0.433 nan 8.250 nan 0.000 0.428 171 I N 2.476 122.960 120.570 -0.143 0.000 2.656 171 I HA 0.556 4.725 4.170 -0.001 0.000 0.292 171 I C -1.770 174.222 176.117 -0.207 0.000 1.144 171 I CA -0.477 60.689 61.300 -0.223 0.000 1.038 171 I CB 2.063 39.966 38.000 -0.160 0.000 1.244 171 I HN 0.796 nan 8.210 nan 0.000 0.420 172 A N 7.385 130.029 122.820 -0.293 0.000 2.343 172 A HA 0.800 5.120 4.320 -0.001 0.000 0.308 172 A C -1.242 176.191 177.584 -0.252 0.000 1.092 172 A CA -0.471 51.420 52.037 -0.243 0.000 0.751 172 A CB 1.517 20.377 19.000 -0.235 0.000 1.203 172 A HN 0.812 nan 8.150 nan 0.000 0.452 173 V N -0.038 119.753 119.914 -0.204 0.000 3.040 173 V HA 0.891 5.010 4.120 -0.001 0.000 0.312 173 V C -0.543 175.451 176.094 -0.166 0.000 1.115 173 V CA -1.006 61.192 62.300 -0.169 0.000 0.998 173 V CB 1.856 33.620 31.823 -0.099 0.000 1.042 173 V HN 0.995 nan 8.190 nan 0.000 0.433 174 M N 5.273 124.794 119.600 -0.132 0.000 2.129 174 M HA 0.679 5.159 4.480 -0.001 0.000 0.348 174 M C -2.776 173.497 176.300 -0.046 0.000 1.116 174 M CA -2.336 52.905 55.300 -0.098 0.000 1.022 174 M CB 1.731 34.282 32.600 -0.082 0.000 1.599 174 M HN 0.618 nan 8.290 nan 0.000 0.449 175 P HA 0.205 nan 4.420 nan 0.000 0.284 175 P C -1.066 176.230 177.300 -0.006 0.000 1.253 175 P CA -0.027 63.060 63.100 -0.022 0.000 0.800 175 P CB 0.966 32.651 31.700 -0.025 0.000 0.961 176 Q N 0.383 120.183 119.800 0.001 0.000 2.378 176 Q HA 0.108 4.447 4.340 -0.001 0.000 0.216 176 Q C 0.644 176.647 176.000 0.005 0.000 0.892 176 Q CA 0.676 56.484 55.803 0.009 0.000 0.931 176 Q CB 0.528 29.276 28.738 0.017 0.000 1.086 176 Q HN 0.634 nan 8.270 nan 0.000 0.528 177 T N -3.915 110.638 114.554 -0.001 0.000 2.865 177 T HA 0.360 4.709 4.350 -0.001 0.000 0.294 177 T C 0.287 174.983 174.700 -0.007 0.000 1.119 177 T CA -0.886 61.213 62.100 -0.002 0.000 1.007 177 T CB 1.778 70.645 68.868 -0.002 0.000 1.225 177 T HN -0.184 nan 8.240 nan 0.000 0.515 178 K N 0.188 120.584 120.400 -0.007 0.000 2.097 178 K HA 0.065 4.385 4.320 -0.001 0.000 0.205 178 K C 2.534 179.123 176.600 -0.017 0.000 1.050 178 K CA 1.231 57.512 56.287 -0.010 0.000 0.938 178 K CB -0.538 31.959 32.500 -0.005 0.000 0.718 178 K HN 0.671 nan 8.250 nan 0.000 0.442 179 A N 2.006 124.817 122.820 -0.015 0.000 1.940 179 A HA -0.236 4.083 4.320 -0.001 0.000 0.219 179 A C 1.551 179.119 177.584 -0.027 0.000 1.176 179 A CA 1.989 54.014 52.037 -0.020 0.000 0.631 179 A CB -0.478 18.514 19.000 -0.014 0.000 0.814 179 A HN 0.188 nan 8.150 nan 0.000 0.446 180 D N -0.234 120.153 120.400 -0.023 0.000 2.149 180 D HA -0.116 4.524 4.640 -0.001 0.000 0.198 180 D C 2.034 178.310 176.300 -0.040 0.000 0.990 180 D CA 1.436 55.420 54.000 -0.027 0.000 0.839 180 D CB -0.401 40.387 40.800 -0.020 0.000 0.948 180 D HN 0.259 nan 8.370 nan 0.000 0.460 181 V N 0.997 120.886 119.914 -0.041 0.000 2.343 181 V HA -0.216 3.904 4.120 -0.001 0.000 0.247 181 V C 2.632 178.678 176.094 -0.080 0.000 1.051 181 V CA 1.121 63.390 62.300 -0.052 0.000 1.036 181 V CB -0.480 31.319 31.823 -0.039 0.000 0.654 181 V HN 0.214 nan 8.190 nan 0.000 0.451 182 L N -0.367 120.809 121.223 -0.079 0.000 2.131 182 L HA -0.157 4.182 4.340 -0.001 0.000 0.210 182 L C 2.626 179.431 176.870 -0.109 0.000 1.092 182 L CA 1.728 56.501 54.840 -0.111 0.000 0.759 182 L CB -1.049 40.961 42.059 -0.081 0.000 0.903 182 L HN 0.348 nan 8.230 nan 0.000 0.435 183 T N 0.444 114.954 114.554 -0.073 0.000 2.684 183 T HA -0.193 4.157 4.350 -0.001 0.000 0.267 183 T C 1.914 176.573 174.700 -0.068 0.000 1.036 183 T CA 1.173 63.237 62.100 -0.059 0.000 1.148 183 T CB -0.200 68.645 68.868 -0.039 0.000 0.863 183 T HN 0.184 nan 8.240 nan 0.000 0.436 184 L N 0.947 122.126 121.223 -0.074 0.000 2.046 184 L HA -0.020 4.320 4.340 -0.001 0.000 0.208 184 L C 2.201 179.013 176.870 -0.097 0.000 1.077 184 L CA 1.768 56.565 54.840 -0.073 0.000 0.747 184 L CB -0.949 41.069 42.059 -0.068 0.000 0.896 184 L HN 0.344 nan 8.230 nan 0.000 0.432 185 L N -0.630 120.497 121.223 -0.160 0.000 2.093 185 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 185 L C 2.486 179.214 176.870 -0.237 0.000 1.085 185 L CA 1.505 56.177 54.840 -0.280 0.000 0.755 185 L CB -0.920 40.819 42.059 -0.533 0.000 0.904 185 L HN 0.242 nan 8.230 nan 0.000 0.435 186 T N 0.052 114.503 114.554 -0.172 0.000 2.708 186 T HA -0.193 4.157 4.350 -0.001 0.000 0.266 186 T C 2.021 176.697 174.700 -0.041 0.000 1.037 186 T CA 1.478 63.519 62.100 -0.097 0.000 1.146 186 T CB -0.215 68.612 68.868 -0.068 0.000 0.865 186 T HN 0.455 nan 8.240 nan 0.000 0.435 187 A N 1.100 123.900 122.820 -0.034 0.000 1.933 187 A HA -0.123 4.197 4.320 -0.001 0.000 0.218 187 A C 2.542 180.134 177.584 0.014 0.000 1.175 187 A CA 2.081 54.117 52.037 -0.002 0.000 0.628 187 A CB -1.183 17.809 19.000 -0.012 0.000 0.814 187 A HN 0.488 nan 8.150 nan 0.000 0.444 188 T N -0.378 114.174 114.554 -0.003 0.000 2.708 188 T HA -0.115 4.234 4.350 -0.001 0.000 0.266 188 T C 1.878 176.615 174.700 0.061 0.000 1.037 188 T CA 1.616 63.733 62.100 0.029 0.000 1.146 188 T CB -0.422 68.463 68.868 0.028 0.000 0.865 188 T HN 0.161 nan 8.240 nan 0.000 0.435 189 V N 1.552 121.500 119.914 0.055 0.000 2.358 189 V HA -0.151 3.969 4.120 -0.001 0.000 0.246 189 V C 2.507 178.641 176.094 0.067 0.000 1.047 189 V CA 1.612 63.967 62.300 0.092 0.000 1.035 189 V CB -0.577 31.310 31.823 0.107 0.000 0.658 189 V HN 0.544 nan 8.190 nan 0.000 0.452 190 E N -0.528 119.706 120.200 0.058 0.000 2.077 190 E HA -0.280 4.070 4.350 -0.001 0.000 0.193 190 E C 2.108 178.775 176.600 0.111 0.000 0.989 190 E CA 1.654 58.096 56.400 0.070 0.000 0.800 190 E CB -0.233 29.518 29.700 0.085 0.000 0.746 190 E HN 0.478 nan 8.360 nan 0.000 0.452 191 M N 0.972 120.655 119.600 0.139 0.000 2.099 191 M HA -0.180 4.300 4.480 -0.001 0.000 0.262 191 M C 2.191 178.570 176.300 0.131 0.000 1.067 191 M CA 1.637 57.053 55.300 0.193 0.000 1.124 191 M CB -0.112 32.562 32.600 0.123 0.000 1.353 191 M HN -0.098 nan 8.290 nan 0.000 0.410 192 Q N 0.286 120.137 119.800 0.085 0.000 2.079 192 Q HA -0.182 4.158 4.340 -0.001 0.000 0.200 192 Q C 1.797 177.817 176.000 0.033 0.000 0.974 192 Q CA 1.955 57.796 55.803 0.064 0.000 0.840 192 Q CB -0.171 28.608 28.738 0.069 0.000 0.898 192 Q HN 0.716 nan 8.270 nan 0.000 0.430 193 E N -0.645 119.565 120.200 0.016 0.000 2.170 193 E HA -0.067 4.282 4.350 -0.001 0.000 0.191 193 E C 1.982 178.526 176.600 -0.093 0.000 0.981 193 E CA 0.484 56.871 56.400 -0.022 0.000 0.830 193 E CB 0.225 29.918 29.700 -0.011 0.000 0.775 193 E HN 0.277 nan 8.360 nan 0.000 0.470 194 R N -0.973 119.422 120.500 -0.176 0.000 2.250 194 R HA 0.112 4.452 4.340 -0.001 0.000 0.194 194 R C 0.938 176.858 176.300 -0.632 0.000 0.927 194 R CA 0.502 56.326 56.100 -0.460 0.000 1.052 194 R CB 0.412 30.303 30.300 -0.681 0.000 1.055 194 R HN 0.180 nan 8.270 nan 0.000 0.537 195 Y N -0.137 120.172 120.300 0.014 0.000 2.494 195 Y HA 0.421 4.971 4.550 -0.000 0.000 0.271 195 Y C 0.723 176.631 175.900 0.014 0.000 1.113 195 Y CA -0.687 57.421 58.100 0.013 0.000 1.240 195 Y CB 0.360 38.827 38.460 0.012 0.000 1.268 195 Y HN -0.095 nan 8.280 nan 0.000 0.510 196 A N 1.594 124.503 122.820 0.148 0.000 2.440 196 A HA 0.317 4.637 4.320 -0.001 0.000 0.251 196 A C 0.058 177.680 177.584 0.064 0.000 1.089 196 A CA 0.435 52.531 52.037 0.098 0.000 0.779 196 A CB -0.205 18.843 19.000 0.079 0.000 1.022 196 A HN 0.429 nan 8.150 nan 0.000 0.492 197 D N 0.800 121.233 120.400 0.056 0.000 2.650 197 D HA 0.196 4.835 4.640 -0.001 0.000 0.265 197 D C 0.166 176.486 176.300 0.033 0.000 1.339 197 D CA -0.285 53.738 54.000 0.039 0.000 0.816 197 D CB -0.101 40.721 40.800 0.036 0.000 1.091 197 D HN 0.710 nan 8.370 nan 0.000 0.483 198 R N -1.901 118.621 120.500 0.038 0.000 2.728 198 R HA 0.579 4.919 4.340 -0.001 0.000 0.274 198 R C -3.383 172.941 176.300 0.039 0.000 1.030 198 R CA -1.523 54.598 56.100 0.035 0.000 0.876 198 R CB -0.185 30.137 30.300 0.037 0.000 1.259 198 R HN -0.281 nan 8.270 nan 0.000 0.468 199 P HA 0.249 nan 4.420 nan 0.000 0.272 199 P C -0.550 176.777 177.300 0.046 0.000 1.223 199 P CA -0.397 62.728 63.100 0.041 0.000 0.784 199 P CB 0.477 32.200 31.700 0.038 0.000 0.923 200 I N -1.371 119.228 120.570 0.048 0.000 2.785 200 I HA 0.644 4.813 4.170 -0.001 0.000 0.302 200 I C -1.058 175.091 176.117 0.054 0.000 1.069 200 I CA -1.336 59.993 61.300 0.048 0.000 1.045 200 I CB 2.273 40.299 38.000 0.044 0.000 1.236 200 I HN 0.095 nan 8.210 nan 0.000 0.429 201 I N 3.627 124.230 120.570 0.055 0.000 2.418 201 I HA 0.472 4.642 4.170 -0.001 0.000 0.287 201 I C -0.356 175.792 176.117 0.051 0.000 1.008 201 I CA -0.272 61.073 61.300 0.075 0.000 1.104 201 I CB 2.207 40.278 38.000 0.118 0.000 1.264 201 I HN 0.809 nan 8.210 nan 0.000 0.438 202 T N 4.921 119.505 114.554 0.050 0.000 2.906 202 T HA 0.863 5.213 4.350 -0.001 0.000 0.295 202 T C -0.650 174.063 174.700 0.022 0.000 1.061 202 T CA -0.811 61.298 62.100 0.014 0.000 1.000 202 T CB 2.257 71.128 68.868 0.005 0.000 1.103 202 T HN 0.518 nan 8.240 nan 0.000 0.486 203 M N 0.294 119.883 119.600 -0.019 0.000 2.471 203 M HA 0.604 5.084 4.480 -0.001 0.000 0.284 203 M C -1.442 174.821 176.300 -0.061 0.000 1.203 203 M CA -0.755 54.533 55.300 -0.020 0.000 0.915 203 M CB 1.379 33.977 32.600 -0.004 0.000 1.734 203 M HN 0.661 nan 8.290 nan 0.000 0.485 204 S N 2.575 118.246 115.700 -0.049 0.000 2.433 204 S HA 0.735 5.204 4.470 -0.001 0.000 0.310 204 S C -0.254 174.309 174.600 -0.062 0.000 1.097 204 S CA -0.632 57.530 58.200 -0.063 0.000 1.103 204 S CB 0.562 63.734 63.200 -0.048 0.000 0.992 204 S HN 0.740 nan 8.310 nan 0.000 0.469 205 M N 3.296 122.839 119.600 -0.095 0.000 2.159 205 M HA 0.384 4.864 4.480 -0.001 0.000 0.293 205 M C 0.670 176.943 176.300 -0.044 0.000 1.186 205 M CA 0.026 55.275 55.300 -0.086 0.000 1.073 205 M CB 0.799 33.305 32.600 -0.157 0.000 1.419 205 M HN 1.061 nan 8.290 nan 0.000 0.490 206 S N -0.739 114.949 115.700 -0.021 0.000 3.860 206 S HA -0.167 4.303 4.470 -0.001 0.000 0.712 206 S C 0.311 174.912 174.600 0.002 0.000 1.287 206 S CA 0.523 58.722 58.200 -0.002 0.000 1.330 206 S CB -0.470 62.728 63.200 -0.004 0.000 0.442 206 S HN 0.983 nan 8.310 nan 0.000 0.798 207 K N 0.345 120.750 120.400 0.008 0.000 2.063 207 K HA -0.132 4.187 4.320 -0.001 0.000 0.208 207 K C 2.138 178.742 176.600 0.008 0.000 1.048 207 K CA 2.252 58.546 56.287 0.011 0.000 0.928 207 K CB -0.978 31.529 32.500 0.012 0.000 0.713 207 K HN 0.704 nan 8.250 nan 0.000 0.442 208 T N -0.282 114.275 114.554 0.004 0.000 2.759 208 T HA -0.125 4.225 4.350 -0.001 0.000 0.269 208 T C 1.574 176.273 174.700 -0.001 0.000 1.042 208 T CA 1.502 63.603 62.100 0.002 0.000 1.140 208 T CB -0.277 68.590 68.868 -0.002 0.000 0.864 208 T HN 0.534 nan 8.240 nan 0.000 0.455 209 G N 0.203 109.000 108.800 -0.006 0.000 2.985 209 G HA2 0.100 4.060 3.960 -0.001 0.000 0.209 209 G HA3 0.100 4.060 3.960 -0.001 0.000 0.209 209 G C 1.539 176.442 174.900 0.005 0.000 1.165 209 G CA -0.053 45.041 45.100 -0.009 0.000 0.776 209 G HN 0.387 nan 8.290 nan 0.000 0.541 210 V N 1.083 121.005 119.914 0.013 0.000 2.317 210 V HA -0.267 3.852 4.120 -0.001 0.000 0.251 210 V C 2.624 178.740 176.094 0.037 0.000 1.065 210 V CA 1.804 64.119 62.300 0.026 0.000 1.049 210 V CB -0.385 31.454 31.823 0.026 0.000 0.651 210 V HN 0.424 nan 8.190 nan 0.000 0.450 211 I N 1.085 121.676 120.570 0.036 0.000 2.315 211 I HA -0.247 3.922 4.170 -0.001 0.000 0.251 211 I C 2.623 178.783 176.117 0.072 0.000 1.125 211 I CA 1.999 63.331 61.300 0.055 0.000 1.392 211 I CB -0.376 37.657 38.000 0.055 0.000 1.065 211 I HN 0.504 nan 8.210 nan 0.000 0.424 212 S N 0.097 115.826 115.700 0.050 0.000 2.447 212 S HA -0.136 4.333 4.470 -0.001 0.000 0.233 212 S C 2.020 176.666 174.600 0.075 0.000 1.006 212 S CA 0.617 58.851 58.200 0.057 0.000 0.957 212 S CB -0.582 62.627 63.200 0.015 0.000 0.773 212 S HN 0.534 nan 8.310 nan 0.000 0.507 213 R N 0.274 120.815 120.500 0.069 0.000 2.299 213 R HA 0.340 4.680 4.340 -0.001 0.000 0.197 213 R C 1.405 177.751 176.300 0.076 0.000 0.971 213 R CA 0.492 56.640 56.100 0.079 0.000 1.030 213 R CB -0.209 30.137 30.300 0.077 0.000 0.932 213 R HN 0.448 nan 8.270 nan 0.000 0.477 214 L N -1.073 120.196 121.223 0.078 0.000 2.575 214 L HA 0.291 4.631 4.340 -0.001 0.000 0.228 214 L C 1.515 178.432 176.870 0.079 0.000 1.075 214 L CA 0.065 54.946 54.840 0.069 0.000 0.867 214 L CB 0.335 42.431 42.059 0.061 0.000 1.097 214 L HN -0.011 nan 8.230 nan 0.000 0.485 215 A N 0.153 123.046 122.820 0.122 0.000 2.577 215 A HA 0.390 4.710 4.320 -0.001 0.000 0.280 215 A C 1.821 179.497 177.584 0.154 0.000 1.331 215 A CA 0.424 52.548 52.037 0.144 0.000 0.935 215 A CB -0.579 18.605 19.000 0.307 0.000 1.082 215 A HN 0.303 nan 8.150 nan 0.000 0.525 216 G N -0.089 108.780 108.800 0.115 0.000 2.443 216 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.219 216 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.219 216 G C 1.263 176.201 174.900 0.062 0.000 1.131 216 G CA 1.037 46.202 45.100 0.108 0.000 0.775 216 G HN 0.647 nan 8.290 nan 0.000 0.547 217 E N -0.278 119.937 120.200 0.026 0.000 2.047 217 E HA -0.087 4.263 4.350 -0.001 0.000 0.191 217 E C 2.569 179.143 176.600 -0.044 0.000 0.987 217 E CA 1.012 57.418 56.400 0.009 0.000 0.799 217 E CB -0.010 29.710 29.700 0.034 0.000 0.752 217 E HN 0.262 nan 8.360 nan 0.000 0.449 218 V N 0.049 119.872 119.914 -0.152 0.000 2.407 218 V HA -0.148 3.972 4.120 -0.001 0.000 0.245 218 V C 1.654 177.585 176.094 -0.272 0.000 1.041 218 V CA 1.302 63.420 62.300 -0.304 0.000 1.040 218 V CB -0.342 31.136 31.823 -0.575 0.000 0.671 218 V HN 0.268 nan 8.190 nan 0.000 0.455 219 F N 0.403 120.365 119.950 0.020 0.000 2.664 219 F HA 0.422 4.949 4.527 -0.000 0.000 0.296 219 F C 1.912 177.724 175.800 0.020 0.000 1.125 219 F CA 0.812 58.823 58.000 0.018 0.000 1.444 219 F CB -0.089 38.921 39.000 0.017 0.000 1.114 219 F HN 0.261 nan 8.300 nan 0.000 0.576 220 G N -0.752 108.148 108.800 0.167 0.000 2.227 220 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.168 220 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.168 220 G C 0.236 175.191 174.900 0.092 0.000 1.006 220 G CA 0.001 45.167 45.100 0.110 0.000 0.684 220 G HN 0.293 nan 8.290 nan 0.000 0.489 221 S N 0.470 116.231 115.700 0.102 0.000 2.499 221 S HA 0.662 5.131 4.470 -0.001 0.000 0.275 221 S C 1.463 176.102 174.600 0.065 0.000 1.257 221 S CA 0.849 59.099 58.200 0.082 0.000 1.050 221 S CB 1.245 64.499 63.200 0.090 0.000 0.937 221 S HN 1.417 nan 8.310 nan 0.000 0.490 222 A N 3.901 126.754 122.820 0.054 0.000 2.178 222 A HA 0.664 4.983 4.320 -0.001 0.000 0.211 222 A C 0.816 178.415 177.584 0.025 0.000 1.157 222 A CA 0.589 52.648 52.037 0.037 0.000 0.780 222 A CB -0.194 18.827 19.000 0.034 0.000 0.828 222 A HN 1.220 nan 8.150 nan 0.000 0.476 223 A N -2.036 120.806 122.820 0.036 0.000 2.606 223 A HA 0.701 5.020 4.320 -0.001 0.000 0.293 223 A C -0.494 177.118 177.584 0.048 0.000 1.082 223 A CA 0.188 52.231 52.037 0.011 0.000 0.685 223 A CB 0.907 19.893 19.000 -0.023 0.000 1.284 223 A HN 0.534 nan 8.150 nan 0.000 0.408 224 T N -0.177 114.383 114.554 0.010 0.000 2.894 224 T HA 0.663 5.013 4.350 -0.001 0.000 0.309 224 T C -1.805 172.915 174.700 0.033 0.000 1.208 224 T CA -0.292 61.869 62.100 0.102 0.000 1.016 224 T CB 0.526 69.445 68.868 0.085 0.000 1.192 224 T HN 0.510 nan 8.240 nan 0.000 0.491 225 F N 1.891 121.859 119.950 0.030 0.000 2.420 225 F HA 0.713 5.239 4.527 -0.001 0.000 0.342 225 F C 1.095 176.903 175.800 0.013 0.000 1.113 225 F CA -0.121 57.893 58.000 0.024 0.000 1.059 225 F CB 1.917 40.933 39.000 0.027 0.000 1.128 225 F HN 0.760 nan 8.300 nan 0.000 0.475 226 G N 0.643 109.517 108.800 0.124 0.000 2.569 226 G HA2 0.713 4.673 3.960 -0.001 0.000 0.300 226 G HA3 0.713 4.673 3.960 -0.001 0.000 0.300 226 G C -1.782 173.137 174.900 0.032 0.000 1.269 226 G CA -1.018 44.123 45.100 0.067 0.000 0.959 226 G HN 0.831 nan 8.290 nan 0.000 0.478 227 A N 0.039 122.863 122.820 0.006 0.000 2.305 227 A HA 0.640 4.960 4.320 -0.001 0.000 0.322 227 A C 0.830 178.357 177.584 -0.095 0.000 1.187 227 A CA -0.508 51.511 52.037 -0.029 0.000 0.825 227 A CB 1.542 20.543 19.000 0.001 0.000 1.164 227 A HN 0.710 nan 8.150 nan 0.000 0.498 228 V N 2.485 122.277 119.914 -0.203 0.000 2.283 228 V HA -0.040 4.080 4.120 -0.001 0.000 0.239 228 V C 2.096 178.115 176.094 -0.125 0.000 1.035 228 V CA 2.041 64.174 62.300 -0.277 0.000 1.018 228 V CB -0.479 30.911 31.823 -0.722 0.000 0.658 228 V HN 0.971 nan 8.190 nan 0.000 0.459 229 K N -0.340 120.019 120.400 -0.068 0.000 2.403 229 K HA 0.222 4.541 4.320 -0.001 0.000 0.199 229 K C 0.235 176.847 176.600 0.020 0.000 1.199 229 K CA 0.130 56.420 56.287 0.005 0.000 0.924 229 K CB 0.664 33.196 32.500 0.052 0.000 1.137 229 K HN 0.461 nan 8.250 nan 0.000 0.510 230 K N 0.253 120.673 120.400 0.034 0.000 2.464 230 K HA 0.618 4.937 4.320 -0.001 0.000 0.253 230 K C -1.257 175.362 176.600 0.032 0.000 0.933 230 K CA -0.877 55.430 56.287 0.033 0.000 0.801 230 K CB 2.386 34.908 32.500 0.038 0.000 1.271 230 K HN -0.104 nan 8.250 nan 0.000 0.430 231 A N 1.131 123.968 122.820 0.028 0.000 2.340 231 A HA 0.289 4.609 4.320 -0.001 0.000 0.268 231 A C 0.869 178.469 177.584 0.025 0.000 1.100 231 A CA -0.232 51.826 52.037 0.036 0.000 0.803 231 A CB 0.472 19.494 19.000 0.036 0.000 1.043 231 A HN 0.910 nan 8.150 nan 0.000 0.488 232 S N 0.438 116.157 115.700 0.031 0.000 2.503 232 S HA 0.507 4.977 4.470 -0.001 0.000 0.217 232 S C 0.539 175.143 174.600 0.006 0.000 0.999 232 S CA 0.498 58.699 58.200 0.001 0.000 0.914 232 S CB -0.044 63.162 63.200 0.011 0.000 0.782 232 S HN 1.862 nan 8.310 nan 0.000 0.520 233 A N 1.908 124.739 122.820 0.019 0.000 2.520 233 A HA 0.722 5.042 4.320 -0.001 0.000 0.298 233 A C -3.205 174.415 177.584 0.059 0.000 1.051 233 A CA -1.831 50.250 52.037 0.074 0.000 0.690 233 A CB 0.833 19.826 19.000 -0.010 0.000 1.281 233 A HN 0.131 nan 8.150 nan 0.000 0.402 234 P HA 0.317 nan 4.420 nan 0.000 0.265 234 P C 0.998 178.313 177.300 0.023 0.000 1.193 234 P CA 1.802 64.934 63.100 0.053 0.000 0.765 234 P CB 0.819 32.558 31.700 0.066 0.000 0.823 235 G N 1.718 110.532 108.800 0.023 0.000 2.231 235 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.206 235 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.206 235 G C 0.041 174.960 174.900 0.031 0.000 0.996 235 G CA -0.469 44.643 45.100 0.020 0.000 0.645 235 G HN 0.577 nan 8.290 nan 0.000 0.498 236 Q N 0.985 120.809 119.800 0.040 0.000 2.337 236 Q HA 0.540 4.880 4.340 -0.001 0.000 0.270 236 Q C 1.023 177.048 176.000 0.042 0.000 1.002 236 Q CA 0.557 56.395 55.803 0.057 0.000 0.888 236 Q CB 1.171 29.955 28.738 0.077 0.000 1.222 236 Q HN 0.801 nan 8.270 nan 0.000 0.400 237 I N -1.508 119.087 120.570 0.042 0.000 3.204 237 I HA 0.521 4.691 4.170 -0.001 0.000 0.313 237 I C 0.206 176.336 176.117 0.022 0.000 1.082 237 I CA -1.109 60.208 61.300 0.029 0.000 1.033 237 I CB 1.548 39.565 38.000 0.027 0.000 1.304 237 I HN 0.557 nan 8.210 nan 0.000 0.536 238 S N 1.650 117.357 115.700 0.012 0.000 2.579 238 S HA 0.113 4.583 4.470 -0.001 0.000 0.275 238 S C 1.233 175.834 174.600 0.002 0.000 1.345 238 S CA -0.252 57.947 58.200 -0.001 0.000 1.031 238 S CB 1.407 64.605 63.200 -0.004 0.000 0.892 238 S HN 0.900 nan 8.310 nan 0.000 0.529 239 V N 0.411 120.320 119.914 -0.009 0.000 2.392 239 V HA -0.064 4.056 4.120 -0.001 0.000 0.249 239 V C 2.623 178.723 176.094 0.010 0.000 1.059 239 V CA 1.819 64.123 62.300 0.006 0.000 1.051 239 V CB -2.107 29.726 31.823 0.016 0.000 0.658 239 V HN 1.036 nan 8.190 nan 0.000 0.455 240 A N 0.809 123.631 122.820 0.003 0.000 1.858 240 A HA -0.227 4.092 4.320 -0.001 0.000 0.216 240 A C 1.973 179.561 177.584 0.006 0.000 1.190 240 A CA 2.116 54.154 52.037 0.003 0.000 0.617 240 A CB -0.927 18.074 19.000 0.000 0.000 0.827 240 A HN 0.566 nan 8.150 nan 0.000 0.443 241 D N -0.587 119.817 120.400 0.008 0.000 2.178 241 D HA -0.099 4.541 4.640 -0.001 0.000 0.202 241 D C 1.811 178.120 176.300 0.015 0.000 0.974 241 D CA 0.999 55.006 54.000 0.011 0.000 0.841 241 D CB -0.338 40.469 40.800 0.012 0.000 0.953 241 D HN 0.318 nan 8.370 nan 0.000 0.478 242 L N 0.929 122.162 121.223 0.017 0.000 2.005 242 L HA -0.092 4.248 4.340 -0.001 0.000 0.207 242 L C 2.284 179.163 176.870 0.015 0.000 1.072 242 L CA 1.611 56.463 54.840 0.021 0.000 0.744 242 L CB -0.537 41.538 42.059 0.025 0.000 0.895 242 L HN -0.201 nan 8.230 nan 0.000 0.433 243 R N -0.805 119.701 120.500 0.009 0.000 2.091 243 R HA -0.145 4.195 4.340 -0.001 0.000 0.238 243 R C 2.152 178.454 176.300 0.004 0.000 1.136 243 R CA 2.200 58.300 56.100 0.001 0.000 0.959 243 R CB -0.990 29.308 30.300 -0.005 0.000 0.856 243 R HN 0.450 nan 8.270 nan 0.000 0.437 244 T N -0.321 114.238 114.554 0.008 0.000 2.684 244 T HA -0.135 4.215 4.350 -0.001 0.000 0.267 244 T C 1.764 176.473 174.700 0.016 0.000 1.036 244 T CA 1.735 63.841 62.100 0.010 0.000 1.148 244 T CB -0.303 68.571 68.868 0.010 0.000 0.863 244 T HN 0.035 nan 8.240 nan 0.000 0.436 245 V N 1.428 121.353 119.914 0.018 0.000 2.307 245 V HA -0.080 4.039 4.120 -0.001 0.000 0.245 245 V C 2.521 178.631 176.094 0.027 0.000 1.045 245 V CA 1.371 63.684 62.300 0.022 0.000 1.024 245 V CB -0.730 31.108 31.823 0.025 0.000 0.651 245 V HN 0.430 nan 8.190 nan 0.000 0.449 246 L N -0.166 121.071 121.223 0.023 0.000 2.079 246 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 246 L C 2.613 179.507 176.870 0.039 0.000 1.081 246 L CA 1.995 56.849 54.840 0.023 0.000 0.752 246 L CB -1.069 40.992 42.059 0.003 0.000 0.896 246 L HN 0.367 nan 8.230 nan 0.000 0.433 247 T N 0.056 114.629 114.554 0.032 0.000 2.777 247 T HA -0.117 4.233 4.350 -0.001 0.000 0.266 247 T C 1.932 176.678 174.700 0.077 0.000 1.040 247 T CA 1.215 63.348 62.100 0.056 0.000 1.141 247 T CB -0.165 68.720 68.868 0.029 0.000 0.868 247 T HN 0.185 nan 8.240 nan 0.000 0.444 248 I N 0.744 121.341 120.570 0.046 0.000 2.163 248 I HA -0.154 4.016 4.170 -0.001 0.000 0.243 248 I C 2.210 178.347 176.117 0.033 0.000 1.085 248 I CA 1.296 62.615 61.300 0.033 0.000 1.347 248 I CB -0.331 37.681 38.000 0.021 0.000 1.044 248 I HN 0.202 nan 8.210 nan 0.000 0.408 249 L N -0.478 120.770 121.223 0.041 0.000 2.141 249 L HA -0.229 4.111 4.340 -0.001 0.000 0.209 249 L C 2.628 179.531 176.870 0.055 0.000 1.094 249 L CA 1.110 55.968 54.840 0.031 0.000 0.763 249 L CB -0.732 41.343 42.059 0.026 0.000 0.908 249 L HN 0.321 nan 8.230 nan 0.000 0.437 250 H N 0.236 119.294 119.070 -0.020 0.000 2.423 250 H HA -0.126 4.430 4.556 -0.001 0.000 0.297 250 H C 1.921 177.236 175.328 -0.021 0.000 1.075 250 H CA 1.511 57.546 56.048 -0.021 0.000 1.342 250 H CB 0.250 30.003 29.762 -0.016 0.000 1.395 250 H HN 0.315 nan 8.280 nan 0.000 0.530 251 Q N -0.220 119.559 119.800 -0.036 0.000 2.282 251 Q HA 0.323 4.663 4.340 -0.001 0.000 0.206 251 Q C 0.561 176.519 176.000 -0.071 0.000 0.878 251 Q CA 0.016 55.764 55.803 -0.092 0.000 0.944 251 Q CB 0.871 29.598 28.738 -0.018 0.000 1.100 251 Q HN 0.446 nan 8.270 nan 0.000 0.509 252 A N 0.000 122.786 122.820 -0.057 0.000 2.254 252 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 252 A CA 0.000 52.010 52.037 -0.045 0.000 0.836 252 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 252 A HN 0.000 nan 8.150 nan 0.000 0.486