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 3eei_1_A DATA FIRST_RESID 3 DATA SEQUENCE LKTVAVIGAM EQEIELLREM MENVKAVSFG RFSAYEGELA GKRMVLALSG DATA SEQUENCE IGKVNAAVAT AWIIREFAAD CVINTGSAGG LGKGLKVGDV VIGTETAHHD DATA SEQUENCE VDVTAFGYAW GQVPQLPARF ASDGILIEAA KRAARTFEGA AVEQGLIVSG DATA SEQUENCE DRFVHSSEGV AEIRKHFPEV KAVEMEAAAI AQTCHQLETP FVIIRAVSDS DATA SEQUENCE ADEKADISFD EFLKTAAANS AKMVAEIVKS L 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.866 176.870 -0.007 0.000 1.165 3 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 3 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 4 K N 0.024 120.420 120.400 -0.006 0.000 2.225 4 K HA 0.305 4.624 4.320 -0.001 0.000 0.204 4 K C 0.445 177.039 176.600 -0.010 0.000 1.047 4 K CA 0.878 57.161 56.287 -0.006 0.000 0.970 4 K CB 0.669 33.167 32.500 -0.003 0.000 0.939 4 K HN 0.331 nan 8.250 nan 0.000 0.472 5 T N 1.208 115.756 114.554 -0.011 0.000 2.758 5 T HA 0.415 4.764 4.350 -0.001 0.000 0.285 5 T C -1.202 173.480 174.700 -0.029 0.000 0.981 5 T CA -0.655 61.432 62.100 -0.022 0.000 0.965 5 T CB 1.637 70.500 68.868 -0.009 0.000 0.927 5 T HN -0.170 nan 8.240 nan 0.000 0.448 6 V N 3.027 122.916 119.914 -0.042 0.000 2.435 6 V HA 0.735 4.854 4.120 -0.001 0.000 0.290 6 V C 0.291 176.346 176.094 -0.065 0.000 1.030 6 V CA -0.943 61.334 62.300 -0.039 0.000 0.881 6 V CB 1.388 33.193 31.823 -0.030 0.000 0.983 6 V HN 1.037 nan 8.190 nan 0.000 0.445 7 A N 4.858 127.645 122.820 -0.056 0.000 2.305 7 A HA 0.822 5.141 4.320 -0.001 0.000 0.322 7 A C -0.696 176.862 177.584 -0.043 0.000 1.187 7 A CA -0.478 51.511 52.037 -0.080 0.000 0.825 7 A CB 1.227 20.178 19.000 -0.081 0.000 1.164 7 A HN 0.665 nan 8.150 nan 0.000 0.498 8 V N 4.255 124.143 119.914 -0.044 0.000 2.487 8 V HA 0.406 4.525 4.120 -0.001 0.000 0.298 8 V C -0.673 175.424 176.094 0.006 0.000 1.028 8 V CA -0.457 61.838 62.300 -0.009 0.000 0.860 8 V CB 1.432 33.252 31.823 -0.004 0.000 0.991 8 V HN 0.707 nan 8.190 nan 0.000 0.427 9 I N 4.111 124.695 120.570 0.024 0.000 2.389 9 I HA 0.706 4.876 4.170 -0.001 0.000 0.288 9 I C 0.530 176.684 176.117 0.063 0.000 0.999 9 I CA -0.087 61.240 61.300 0.045 0.000 1.129 9 I CB 1.500 39.520 38.000 0.033 0.000 1.288 9 I HN 0.715 nan 8.210 nan 0.000 0.444 10 G N 3.056 111.908 108.800 0.088 0.000 2.519 10 G HA2 0.602 4.561 3.960 -0.001 0.000 0.307 10 G HA3 0.602 4.561 3.960 -0.001 0.000 0.307 10 G C 0.287 175.257 174.900 0.118 0.000 1.266 10 G CA -0.156 45.001 45.100 0.094 0.000 0.970 10 G HN 0.643 nan 8.290 nan 0.000 0.481 11 A N 1.049 123.940 122.820 0.118 0.000 1.935 11 A HA 0.428 4.747 4.320 -0.001 0.000 0.214 11 A C 1.140 178.801 177.584 0.129 0.000 1.178 11 A CA 0.798 52.911 52.037 0.127 0.000 0.640 11 A CB -0.126 18.946 19.000 0.121 0.000 0.825 11 A HN 0.559 nan 8.150 nan 0.000 0.447 12 M N -1.674 118.003 119.600 0.127 0.000 2.602 12 M HA 0.295 4.774 4.480 -0.001 0.000 0.312 12 M C 0.706 177.066 176.300 0.100 0.000 1.181 12 M CA -0.479 54.892 55.300 0.118 0.000 0.910 12 M CB 2.075 34.760 32.600 0.142 0.000 1.723 12 M HN 0.261 nan 8.290 nan 0.000 0.459 13 E N 1.276 121.527 120.200 0.086 0.000 2.097 13 E HA -0.245 4.104 4.350 -0.001 0.000 0.196 13 E C 1.381 178.008 176.600 0.045 0.000 1.000 13 E CA 2.262 58.704 56.400 0.070 0.000 0.804 13 E CB 0.124 29.858 29.700 0.057 0.000 0.740 13 E HN 0.664 nan 8.360 nan 0.000 0.454 14 Q N 0.290 120.115 119.800 0.041 0.000 2.234 14 Q HA -0.134 4.205 4.340 -0.001 0.000 0.206 14 Q C 1.762 177.780 176.000 0.029 0.000 0.980 14 Q CA 1.769 57.584 55.803 0.020 0.000 0.869 14 Q CB -0.050 28.689 28.738 0.002 0.000 0.912 14 Q HN 0.499 nan 8.270 nan 0.000 0.436 15 E N -0.289 119.944 120.200 0.054 0.000 2.371 15 E HA 0.005 4.355 4.350 -0.001 0.000 0.194 15 E C 1.401 178.030 176.600 0.048 0.000 1.012 15 E CA 0.647 57.083 56.400 0.060 0.000 0.860 15 E CB 0.170 29.923 29.700 0.089 0.000 0.811 15 E HN 0.594 nan 8.360 nan 0.000 0.502 16 I N -1.978 118.616 120.570 0.039 0.000 4.139 16 I HA 0.140 4.309 4.170 -0.001 0.000 0.335 16 I C 2.010 178.109 176.117 -0.029 0.000 1.327 16 I CA -0.077 61.234 61.300 0.018 0.000 1.112 16 I CB 0.076 38.103 38.000 0.045 0.000 1.058 16 I HN -0.095 nan 8.210 nan 0.000 0.396 17 E N 2.097 122.281 120.200 -0.027 0.000 2.110 17 E HA -0.216 4.134 4.350 -0.001 0.000 0.193 17 E C 2.140 178.707 176.600 -0.056 0.000 0.988 17 E CA 1.101 57.466 56.400 -0.058 0.000 0.804 17 E CB -0.289 29.388 29.700 -0.039 0.000 0.745 17 E HN 0.578 nan 8.360 nan 0.000 0.458 18 L N 0.821 122.027 121.223 -0.028 0.000 2.017 18 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 18 L C 2.523 179.378 176.870 -0.025 0.000 1.073 18 L CA 1.339 56.167 54.840 -0.019 0.000 0.745 18 L CB -0.321 41.739 42.059 0.002 0.000 0.894 18 L HN 0.334 nan 8.230 nan 0.000 0.432 19 L N -0.495 120.714 121.223 -0.023 0.000 2.083 19 L HA -0.250 4.089 4.340 -0.001 0.000 0.209 19 L C 2.804 179.641 176.870 -0.055 0.000 1.083 19 L CA 1.207 56.031 54.840 -0.026 0.000 0.752 19 L CB -0.532 41.519 42.059 -0.014 0.000 0.899 19 L HN 0.308 nan 8.230 nan 0.000 0.433 20 R N 0.455 120.896 120.500 -0.099 0.000 2.092 20 R HA -0.180 4.159 4.340 -0.001 0.000 0.231 20 R C 2.042 178.271 176.300 -0.118 0.000 1.119 20 R CA 1.479 57.479 56.100 -0.167 0.000 0.970 20 R CB -0.012 30.092 30.300 -0.327 0.000 0.864 20 R HN 0.381 nan 8.270 nan 0.000 0.440 21 E N -0.263 119.884 120.200 -0.088 0.000 2.268 21 E HA -0.137 4.212 4.350 -0.001 0.000 0.195 21 E C 1.783 178.359 176.600 -0.040 0.000 0.995 21 E CA 1.135 57.499 56.400 -0.059 0.000 0.836 21 E CB 0.089 29.762 29.700 -0.045 0.000 0.763 21 E HN 0.396 nan 8.360 nan 0.000 0.491 22 M N -0.177 119.402 119.600 -0.035 0.000 2.506 22 M HA 0.063 4.542 4.480 -0.001 0.000 0.260 22 M C 0.597 176.884 176.300 -0.021 0.000 1.104 22 M CA 0.439 55.727 55.300 -0.021 0.000 1.112 22 M CB 0.212 32.804 32.600 -0.012 0.000 1.401 22 M HN 0.058 nan 8.290 nan 0.000 0.473 23 M N 0.450 120.033 119.600 -0.029 0.000 2.241 23 M HA 0.130 4.609 4.480 -0.001 0.000 0.335 23 M C -0.236 176.056 176.300 -0.014 0.000 1.122 23 M CA 0.342 55.629 55.300 -0.022 0.000 1.164 23 M CB 0.739 33.324 32.600 -0.025 0.000 1.459 23 M HN -0.030 nan 8.290 nan 0.000 0.461 24 E N 0.902 121.097 120.200 -0.007 0.000 2.212 24 E HA 0.284 4.633 4.350 -0.001 0.000 0.270 24 E C -0.588 176.015 176.600 0.005 0.000 0.956 24 E CA -0.632 55.767 56.400 -0.001 0.000 0.825 24 E CB 0.809 30.509 29.700 -0.001 0.000 1.167 24 E HN 0.541 nan 8.360 nan 0.000 0.400 25 N N 0.051 118.758 118.700 0.011 0.000 2.725 25 N HA -0.153 4.586 4.740 -0.001 0.000 0.251 25 N C -1.140 174.388 175.510 0.030 0.000 1.031 25 N CA 0.404 53.465 53.050 0.019 0.000 0.720 25 N CB -1.448 37.048 38.487 0.015 0.000 0.930 25 N HN 0.158 nan 8.380 nan 0.000 0.543 26 V N 0.219 120.157 119.914 0.039 0.000 2.614 26 V HA 0.152 4.271 4.120 -0.001 0.000 0.291 26 V C 0.880 177.032 176.094 0.097 0.000 1.049 26 V CA 0.046 62.388 62.300 0.071 0.000 1.038 26 V CB 1.597 33.466 31.823 0.076 0.000 0.980 26 V HN 0.199 nan 8.190 nan 0.000 0.481 27 K N 3.951 124.417 120.400 0.110 0.000 2.463 27 K HA 0.684 5.004 4.320 -0.001 0.000 0.255 27 K C -0.390 176.271 176.600 0.102 0.000 0.942 27 K CA -0.580 55.767 56.287 0.100 0.000 0.814 27 K CB 1.688 34.232 32.500 0.074 0.000 1.122 27 K HN 0.792 nan 8.250 nan 0.000 0.425 28 A N 3.163 126.038 122.820 0.091 0.000 2.440 28 A HA 0.444 4.763 4.320 -0.001 0.000 0.251 28 A C -0.124 177.459 177.584 -0.002 0.000 1.089 28 A CA -0.318 51.690 52.037 -0.048 0.000 0.779 28 A CB 0.274 19.261 19.000 -0.022 0.000 1.022 28 A HN 0.608 nan 8.150 nan 0.000 0.492 29 V N 0.095 120.005 119.914 -0.007 0.000 3.078 29 V HA 0.977 5.097 4.120 -0.001 0.000 0.311 29 V C -0.283 176.005 176.094 0.323 0.000 1.138 29 V CA 0.015 62.437 62.300 0.202 0.000 1.007 29 V CB 1.547 33.588 31.823 0.363 0.000 1.045 29 V HN 1.721 nan 8.190 nan 0.000 0.432 30 S N 1.715 117.642 115.700 0.379 0.000 2.596 30 S HA 0.881 5.351 4.470 -0.001 0.000 0.270 30 S C -1.466 173.146 174.600 0.021 0.000 1.155 30 S CA -0.534 57.805 58.200 0.231 0.000 0.827 30 S CB 2.257 65.505 63.200 0.080 0.000 1.130 30 S HN 2.018 nan 8.310 nan 0.000 0.467 31 F N 1.303 120.879 119.950 -0.624 0.000 2.831 31 F HA 0.634 5.160 4.527 -0.001 0.000 0.346 31 F C 0.626 176.199 175.800 -0.379 0.000 1.224 31 F CA 0.287 57.840 58.000 -0.745 0.000 1.048 31 F CB 0.808 38.681 39.000 -1.879 0.000 1.339 31 F HN 1.452 nan 8.300 nan 0.000 0.514 32 G N 6.475 115.091 108.800 -0.306 0.000 2.611 32 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.301 32 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.301 32 G C 1.006 175.743 174.900 -0.272 0.000 1.233 32 G CA 0.431 45.326 45.100 -0.342 0.000 0.993 32 G HN 0.782 nan 8.290 nan 0.000 0.553 33 R N -0.224 120.064 120.500 -0.354 0.000 2.307 33 R HA 0.222 4.562 4.340 -0.001 0.000 0.199 33 R C 0.492 176.536 176.300 -0.427 0.000 1.000 33 R CA 0.162 56.036 56.100 -0.377 0.000 1.023 33 R CB -0.081 29.967 30.300 -0.419 0.000 0.908 33 R HN 0.252 nan 8.270 nan 0.000 0.473 34 F N 0.797 120.607 119.950 -0.234 0.000 2.389 34 F HA 0.127 4.654 4.527 -0.001 0.000 0.337 34 F C 1.004 176.783 175.800 -0.036 0.000 1.112 34 F CA -0.379 57.553 58.000 -0.113 0.000 1.192 34 F CB 1.097 40.015 39.000 -0.137 0.000 1.185 34 F HN -0.132 nan 8.300 nan 0.000 0.552 35 S N 1.190 117.094 115.700 0.340 0.000 2.570 35 S HA 0.984 5.454 4.470 -0.001 0.000 0.286 35 S C -0.870 173.909 174.600 0.299 0.000 1.099 35 S CA -0.629 57.723 58.200 0.253 0.000 0.913 35 S CB 2.034 65.268 63.200 0.057 0.000 1.085 35 S HN 1.045 nan 8.310 nan 0.000 0.480 36 A N 0.750 123.595 122.820 0.043 0.000 2.588 36 A HA 0.821 5.140 4.320 -0.001 0.000 0.290 36 A C -2.329 174.909 177.584 -0.576 0.000 1.136 36 A CA -0.897 51.070 52.037 -0.118 0.000 0.681 36 A CB 0.859 19.813 19.000 -0.077 0.000 1.282 36 A HN 0.886 nan 8.150 nan 0.000 0.421 37 Y N -0.003 120.281 120.300 -0.026 0.000 2.354 37 Y HA 0.537 5.086 4.550 -0.001 0.000 0.330 37 Y C -0.092 175.721 175.900 -0.145 0.000 1.011 37 Y CA -0.340 57.735 58.100 -0.042 0.000 1.099 37 Y CB 2.143 40.593 38.460 -0.017 0.000 1.179 37 Y HN 0.773 nan 8.280 nan 0.000 0.442 38 E N 2.323 122.501 120.200 -0.036 0.000 2.175 38 E HA 0.736 5.086 4.350 -0.001 0.000 0.278 38 E C -0.248 176.330 176.600 -0.036 0.000 0.969 38 E CA -0.366 55.946 56.400 -0.147 0.000 0.796 38 E CB 1.286 30.880 29.700 -0.177 0.000 1.104 38 E HN 0.928 nan 8.360 nan 0.000 0.395 39 G N 3.453 112.223 108.800 -0.051 0.000 2.474 39 G HA2 0.238 4.198 3.960 -0.001 0.000 0.234 39 G HA3 0.238 4.198 3.960 -0.001 0.000 0.234 39 G C -1.409 173.474 174.900 -0.028 0.000 1.204 39 G CA -0.695 44.395 45.100 -0.017 0.000 0.939 39 G HN 0.530 nan 8.290 nan 0.000 0.491 40 E N -1.095 119.095 120.200 -0.017 0.000 2.367 40 E HA 0.685 5.034 4.350 -0.001 0.000 0.273 40 E C -1.731 174.859 176.600 -0.015 0.000 0.903 40 E CA -0.727 55.662 56.400 -0.018 0.000 0.764 40 E CB 3.125 32.819 29.700 -0.010 0.000 1.252 40 E HN 0.474 nan 8.360 nan 0.000 0.446 41 L N 1.653 122.867 121.223 -0.015 0.000 2.464 41 L HA 0.740 5.079 4.340 -0.001 0.000 0.266 41 L C -0.054 176.811 176.870 -0.008 0.000 0.965 41 L CA 0.295 55.129 54.840 -0.011 0.000 0.833 41 L CB 1.167 43.219 42.059 -0.013 0.000 1.296 41 L HN 0.843 nan 8.230 nan 0.000 0.405 42 A N 4.081 126.899 122.820 -0.004 0.000 5.479 42 A HA -0.122 4.197 4.320 -0.001 0.000 0.301 42 A C 0.953 178.535 177.584 -0.004 0.000 1.961 42 A CA 1.148 53.184 52.037 -0.002 0.000 0.716 42 A CB -2.087 16.912 19.000 -0.001 0.000 1.266 42 A HN 2.065 nan 8.150 nan 0.000 0.372 43 G N -1.000 107.797 108.800 -0.004 0.000 3.936 43 G HA2 0.485 4.444 3.960 -0.001 0.000 0.296 43 G HA3 0.485 4.444 3.960 -0.001 0.000 0.296 43 G C -0.043 174.854 174.900 -0.006 0.000 1.121 43 G CA 0.834 45.931 45.100 -0.004 0.000 0.899 43 G HN 0.597 nan 8.290 nan 0.000 0.542 44 K N 0.590 120.984 120.400 -0.009 0.000 2.221 44 K HA 0.423 4.743 4.320 -0.001 0.000 0.258 44 K C 0.241 176.829 176.600 -0.020 0.000 0.944 44 K CA -0.769 55.510 56.287 -0.013 0.000 0.823 44 K CB 1.744 34.235 32.500 -0.014 0.000 1.113 44 K HN 0.150 nan 8.250 nan 0.000 0.431 45 R N 3.127 123.613 120.500 -0.022 0.000 2.489 45 R HA 0.217 4.557 4.340 -0.001 0.000 0.287 45 R C -0.711 175.555 176.300 -0.056 0.000 1.053 45 R CA 0.233 56.312 56.100 -0.035 0.000 1.036 45 R CB 0.385 30.669 30.300 -0.027 0.000 0.966 45 R HN 0.713 nan 8.270 nan 0.000 0.432 46 M N 5.171 124.723 119.600 -0.080 0.000 2.378 46 M HA 0.296 4.776 4.480 -0.001 0.000 0.289 46 M C -1.981 174.217 176.300 -0.170 0.000 1.136 46 M CA -0.815 54.425 55.300 -0.100 0.000 0.917 46 M CB 2.109 34.672 32.600 -0.062 0.000 1.669 46 M HN 0.426 nan 8.290 nan 0.000 0.461 47 V N 6.436 126.206 119.914 -0.240 0.000 2.444 47 V HA 0.628 4.747 4.120 -0.001 0.000 0.294 47 V C -1.885 174.084 176.094 -0.209 0.000 1.022 47 V CA -0.693 61.390 62.300 -0.362 0.000 0.850 47 V CB 1.745 33.080 31.823 -0.813 0.000 0.992 47 V HN 0.851 nan 8.190 nan 0.000 0.426 48 L N 7.759 128.928 121.223 -0.091 0.000 2.262 48 L HA 0.902 5.241 4.340 -0.001 0.000 0.288 48 L C 0.185 177.110 176.870 0.091 0.000 1.035 48 L CA 0.160 55.010 54.840 0.017 0.000 0.820 48 L CB 0.908 43.009 42.059 0.070 0.000 1.204 48 L HN 0.837 nan 8.230 nan 0.000 0.424 49 A N 4.821 127.677 122.820 0.061 0.000 2.325 49 A HA 0.670 4.990 4.320 -0.001 0.000 0.333 49 A C -1.137 176.570 177.584 0.205 0.000 1.155 49 A CA -0.641 51.478 52.037 0.138 0.000 0.814 49 A CB 1.113 20.168 19.000 0.091 0.000 1.206 49 A HN 0.733 nan 8.150 nan 0.000 0.482 50 L N 3.049 124.439 121.223 0.279 0.000 2.259 50 L HA 0.378 4.717 4.340 -0.001 0.000 0.288 50 L C 1.270 178.322 176.870 0.302 0.000 1.051 50 L CA 0.606 55.600 54.840 0.257 0.000 0.824 50 L CB 0.832 43.048 42.059 0.262 0.000 1.206 50 L HN 0.760 nan 8.230 nan 0.000 0.429 51 S N 2.846 118.703 115.700 0.262 0.000 2.446 51 S HA 0.444 4.913 4.470 -0.001 0.000 0.225 51 S C 0.974 175.770 174.600 0.328 0.000 1.016 51 S CA 0.210 58.611 58.200 0.336 0.000 0.943 51 S CB -0.708 62.623 63.200 0.219 0.000 0.786 51 S HN 1.496 nan 8.310 nan 0.000 0.508 52 G N 0.766 109.684 108.800 0.197 0.000 2.756 52 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.678 52 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.678 52 G C -0.686 174.286 174.900 0.121 0.000 1.349 52 G CA -0.486 44.691 45.100 0.127 0.000 0.847 52 G HN 0.522 nan 8.290 nan 0.000 0.548 53 I N 1.955 122.575 120.570 0.084 0.000 2.428 53 I HA 0.561 4.731 4.170 -0.001 0.000 0.289 53 I C 1.178 177.338 176.117 0.071 0.000 1.019 53 I CA 1.168 62.513 61.300 0.075 0.000 1.351 53 I CB 0.991 39.021 38.000 0.050 0.000 1.412 53 I HN 2.101 nan 8.210 nan 0.000 0.513 54 G N 5.020 113.863 108.800 0.071 0.000 2.655 54 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.680 54 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.680 54 G C 0.138 175.075 174.900 0.061 0.000 1.302 54 G CA -0.507 44.630 45.100 0.061 0.000 0.872 54 G HN 0.619 nan 8.290 nan 0.000 0.540 55 K N -0.599 119.831 120.400 0.050 0.000 2.062 55 K HA 0.074 4.393 4.320 -0.001 0.000 0.205 55 K C 2.667 179.293 176.600 0.044 0.000 1.051 55 K CA 1.534 57.850 56.287 0.049 0.000 0.941 55 K CB -0.219 32.312 32.500 0.052 0.000 0.719 55 K HN 0.313 nan 8.250 nan 0.000 0.440 56 V N 2.081 122.023 119.914 0.046 0.000 2.307 56 V HA -0.266 3.853 4.120 -0.001 0.000 0.245 56 V C 1.720 177.875 176.094 0.102 0.000 1.045 56 V CA 1.844 64.176 62.300 0.054 0.000 1.024 56 V CB -0.681 31.171 31.823 0.048 0.000 0.651 56 V HN 0.371 nan 8.190 nan 0.000 0.449 57 N N 0.240 119.028 118.700 0.148 0.000 2.069 57 N HA -0.197 4.543 4.740 -0.001 0.000 0.191 57 N C 1.901 177.528 175.510 0.195 0.000 1.031 57 N CA 1.351 54.565 53.050 0.274 0.000 0.852 57 N CB -0.306 38.322 38.487 0.234 0.000 1.018 57 N HN 0.492 nan 8.380 nan 0.000 0.423 58 A N 0.921 123.808 122.820 0.112 0.000 1.930 58 A HA 0.039 4.359 4.320 -0.001 0.000 0.217 58 A C 2.285 179.872 177.584 0.004 0.000 1.175 58 A CA 1.552 53.626 52.037 0.062 0.000 0.627 58 A CB -0.711 18.311 19.000 0.036 0.000 0.815 58 A HN 0.363 nan 8.150 nan 0.000 0.443 59 A N -0.524 122.294 122.820 -0.004 0.000 1.873 59 A HA 0.006 4.326 4.320 -0.001 0.000 0.215 59 A C 2.226 179.781 177.584 -0.048 0.000 1.186 59 A CA 1.790 53.806 52.037 -0.035 0.000 0.616 59 A CB -0.921 18.065 19.000 -0.024 0.000 0.823 59 A HN 0.369 nan 8.150 nan 0.000 0.442 60 V N -0.147 119.725 119.914 -0.071 0.000 2.358 60 V HA -0.213 3.906 4.120 -0.001 0.000 0.246 60 V C 3.058 178.996 176.094 -0.259 0.000 1.047 60 V CA 1.869 64.072 62.300 -0.162 0.000 1.035 60 V CB -1.211 30.474 31.823 -0.230 0.000 0.658 60 V HN 0.613 nan 8.190 nan 0.000 0.452 61 A N -0.212 122.395 122.820 -0.356 0.000 1.902 61 A HA -0.232 4.088 4.320 -0.001 0.000 0.217 61 A C 2.401 180.016 177.584 0.051 0.000 1.181 61 A CA 2.558 54.511 52.037 -0.140 0.000 0.623 61 A CB -1.006 18.010 19.000 0.025 0.000 0.818 61 A HN 0.499 nan 8.150 nan 0.000 0.443 62 T N 0.226 114.776 114.554 -0.007 0.000 2.746 62 T HA -0.001 4.349 4.350 -0.001 0.000 0.267 62 T C 2.198 176.892 174.700 -0.011 0.000 1.039 62 T CA 1.542 63.629 62.100 -0.022 0.000 1.142 62 T CB -0.405 68.428 68.868 -0.059 0.000 0.866 62 T HN 0.594 nan 8.240 nan 0.000 0.444 63 A N 0.651 123.476 122.820 0.008 0.000 1.898 63 A HA -0.075 4.244 4.320 -0.001 0.000 0.216 63 A C 2.032 179.661 177.584 0.075 0.000 1.181 63 A CA 1.433 53.483 52.037 0.023 0.000 0.620 63 A CB -1.064 17.953 19.000 0.028 0.000 0.819 63 A HN 0.676 nan 8.150 nan 0.000 0.442 64 W N 1.274 122.519 121.300 -0.090 0.000 2.333 64 W HA -0.216 4.443 4.660 -0.001 0.000 0.316 64 W C 1.628 178.109 176.519 -0.063 0.000 1.215 64 W CA 1.894 59.160 57.345 -0.131 0.000 1.278 64 W CB -0.468 28.966 29.460 -0.043 0.000 1.154 64 W HN 0.259 nan 8.180 nan 0.000 0.486 65 I N 0.600 121.015 120.570 -0.259 0.000 2.315 65 I HA -0.265 3.905 4.170 -0.001 0.000 0.248 65 I C 2.433 178.492 176.117 -0.096 0.000 1.117 65 I CA 1.403 62.521 61.300 -0.302 0.000 1.404 65 I CB -1.601 36.247 38.000 -0.253 0.000 1.071 65 I HN 0.093 nan 8.210 nan 0.000 0.419 66 I N 0.478 121.004 120.570 -0.072 0.000 2.179 66 I HA -0.322 3.847 4.170 -0.001 0.000 0.242 66 I C 2.833 178.914 176.117 -0.061 0.000 1.088 66 I CA 1.237 62.510 61.300 -0.044 0.000 1.357 66 I CB -0.318 37.662 38.000 -0.033 0.000 1.051 66 I HN 0.148 nan 8.210 nan 0.000 0.409 67 R N 1.280 121.733 120.500 -0.079 0.000 2.075 67 R HA -0.240 4.099 4.340 -0.001 0.000 0.230 67 R C 2.207 178.401 176.300 -0.176 0.000 1.140 67 R CA 2.013 58.053 56.100 -0.100 0.000 0.928 67 R CB -0.437 29.813 30.300 -0.084 0.000 0.834 67 R HN 0.193 nan 8.270 nan 0.000 0.429 68 E N -1.068 118.958 120.200 -0.290 0.000 2.110 68 E HA -0.121 4.229 4.350 -0.001 0.000 0.193 68 E C 0.802 176.947 176.600 -0.758 0.000 0.988 68 E CA 1.498 57.559 56.400 -0.564 0.000 0.804 68 E CB 0.012 29.239 29.700 -0.788 0.000 0.745 68 E HN 0.462 nan 8.360 nan 0.000 0.458 69 F N -1.192 118.638 119.950 -0.200 0.000 2.706 69 F HA 0.486 5.012 4.527 -0.001 0.000 0.313 69 F C 0.765 176.497 175.800 -0.113 0.000 1.096 69 F CA 0.154 58.059 58.000 -0.158 0.000 1.219 69 F CB 0.545 39.424 39.000 -0.201 0.000 1.051 69 F HN 0.011 nan 8.300 nan 0.000 0.568 70 A N 0.931 123.756 122.820 0.009 0.000 2.791 70 A HA -0.042 4.278 4.320 -0.001 0.000 0.292 70 A C 0.894 178.489 177.584 0.019 0.000 1.487 70 A CA 0.331 52.369 52.037 0.001 0.000 0.760 70 A CB -2.112 16.886 19.000 -0.005 0.000 1.031 70 A HN 0.745 nan 8.150 nan 0.000 0.503 71 A N -0.119 122.714 122.820 0.023 0.000 2.567 71 A HA 0.363 4.682 4.320 -0.001 0.000 0.240 71 A C 1.114 178.698 177.584 0.001 0.000 1.053 71 A CA 0.642 52.682 52.037 0.005 0.000 0.755 71 A CB 0.144 19.135 19.000 -0.014 0.000 0.978 71 A HN 0.527 nan 8.150 nan 0.000 0.507 72 D N 0.144 120.544 120.400 -0.001 0.000 2.289 72 D HA 0.057 4.697 4.640 -0.001 0.000 0.207 72 D C 0.753 177.058 176.300 0.008 0.000 0.966 72 D CA 1.663 55.664 54.000 0.002 0.000 0.868 72 D CB -0.142 40.657 40.800 -0.001 0.000 0.943 72 D HN 0.801 nan 8.370 nan 0.000 0.514 73 C N -2.082 117.224 119.300 0.010 0.000 3.321 73 C HA 0.762 5.222 4.460 -0.001 0.000 0.329 73 C C -0.926 174.084 174.990 0.033 0.000 1.394 73 C CA -0.953 58.083 59.018 0.030 0.000 1.291 73 C CB 1.541 29.293 27.740 0.020 0.000 1.606 73 C HN -0.100 nan 8.230 nan 0.000 0.463 74 V N 1.391 121.349 119.914 0.074 0.000 2.709 74 V HA 0.636 4.755 4.120 -0.001 0.000 0.308 74 V C -0.583 175.570 176.094 0.098 0.000 1.062 74 V CA -0.284 62.054 62.300 0.064 0.000 0.901 74 V CB 1.763 33.619 31.823 0.054 0.000 1.003 74 V HN 0.833 nan 8.190 nan 0.000 0.425 75 I N 3.941 124.545 120.570 0.058 0.000 2.466 75 I HA 0.423 4.592 4.170 -0.001 0.000 0.289 75 I C -0.111 176.038 176.117 0.053 0.000 1.026 75 I CA -0.345 60.993 61.300 0.063 0.000 1.078 75 I CB 1.801 39.819 38.000 0.029 0.000 1.249 75 I HN 0.668 nan 8.210 nan 0.000 0.429 76 N N 3.661 122.402 118.700 0.068 0.000 2.509 76 N HA 0.426 5.165 4.740 -0.001 0.000 0.287 76 N C -1.034 174.504 175.510 0.047 0.000 1.121 76 N CA 0.013 53.094 53.050 0.052 0.000 0.977 76 N CB 1.654 40.172 38.487 0.052 0.000 1.167 76 N HN 0.580 nan 8.380 nan 0.000 0.476 77 T N 0.861 115.443 114.554 0.048 0.000 2.903 77 T HA 0.738 5.088 4.350 -0.001 0.000 0.299 77 T C -0.414 174.324 174.700 0.063 0.000 1.093 77 T CA 0.258 62.385 62.100 0.046 0.000 1.002 77 T CB 1.299 70.191 68.868 0.040 0.000 1.127 77 T HN 0.886 nan 8.240 nan 0.000 0.488 78 G N 1.751 110.592 108.800 0.069 0.000 2.339 78 G HA2 0.376 4.335 3.960 -0.001 0.000 0.275 78 G HA3 0.376 4.335 3.960 -0.001 0.000 0.275 78 G C -0.689 174.278 174.900 0.111 0.000 1.323 78 G CA 0.012 45.170 45.100 0.096 0.000 0.927 78 G HN 1.415 nan 8.290 nan 0.000 0.486 79 S N -0.727 115.071 115.700 0.164 0.000 2.690 79 S HA 1.008 5.477 4.470 -0.001 0.000 0.291 79 S C 0.115 174.834 174.600 0.199 0.000 1.138 79 S CA 0.610 58.933 58.200 0.205 0.000 1.013 79 S CB 1.820 65.220 63.200 0.333 0.000 1.053 79 S HN 2.555 nan 8.310 nan 0.000 0.539 80 A N 0.196 123.127 122.820 0.185 0.000 2.601 80 A HA 0.755 5.074 4.320 -0.001 0.000 0.291 80 A C -0.162 177.483 177.584 0.102 0.000 1.075 80 A CA -0.527 51.583 52.037 0.122 0.000 0.671 80 A CB 0.462 19.505 19.000 0.071 0.000 1.277 80 A HN 1.521 nan 8.150 nan 0.000 0.417 81 G N 0.098 108.916 108.800 0.029 0.000 2.355 81 G HA2 0.534 4.494 3.960 -0.001 0.000 0.276 81 G HA3 0.534 4.494 3.960 -0.001 0.000 0.276 81 G C 0.408 175.306 174.900 -0.004 0.000 1.198 81 G CA 0.381 45.476 45.100 -0.008 0.000 0.876 81 G HN 1.401 nan 8.290 nan 0.000 0.478 82 G N 1.176 109.981 108.800 0.007 0.000 2.349 82 G HA2 0.425 4.384 3.960 -0.001 0.000 0.281 82 G HA3 0.425 4.384 3.960 -0.001 0.000 0.281 82 G C 0.654 175.547 174.900 -0.013 0.000 1.182 82 G CA -0.531 44.568 45.100 -0.002 0.000 0.899 82 G HN 0.584 nan 8.290 nan 0.000 0.455 83 L N 2.652 123.866 121.223 -0.014 0.000 2.781 83 L HA 0.261 4.600 4.340 -0.001 0.000 0.245 83 L C 1.755 178.620 176.870 -0.008 0.000 1.118 83 L CA -0.186 54.644 54.840 -0.016 0.000 0.918 83 L CB 0.254 42.300 42.059 -0.022 0.000 1.246 83 L HN 0.583 nan 8.230 nan 0.000 0.526 84 G N 1.099 109.897 108.800 -0.004 0.000 2.491 84 G HA2 0.027 3.986 3.960 -0.001 0.000 0.242 84 G HA3 0.027 3.986 3.960 -0.001 0.000 0.242 84 G C -0.086 174.812 174.900 -0.003 0.000 1.266 84 G CA -0.234 44.866 45.100 -0.000 0.000 0.844 84 G HN 0.042 nan 8.290 nan 0.000 0.571 85 K N 0.865 121.264 120.400 -0.001 0.000 2.473 85 K HA 0.173 4.493 4.320 -0.001 0.000 0.277 85 K C 1.435 178.033 176.600 -0.003 0.000 1.052 85 K CA 1.165 57.450 56.287 -0.003 0.000 1.114 85 K CB -0.306 32.193 32.500 -0.001 0.000 0.869 85 K HN 1.205 nan 8.250 nan 0.000 0.481 86 G N 3.381 112.178 108.800 -0.006 0.000 2.179 86 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.260 86 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.260 86 G C 0.211 175.105 174.900 -0.009 0.000 0.977 86 G CA 0.189 45.285 45.100 -0.006 0.000 0.641 86 G HN 0.556 nan 8.290 nan 0.000 0.533 87 L N 0.520 121.737 121.223 -0.010 0.000 2.456 87 L HA 0.391 4.731 4.340 -0.001 0.000 0.272 87 L C 0.602 177.457 176.870 -0.026 0.000 1.189 87 L CA 0.087 54.919 54.840 -0.013 0.000 0.846 87 L CB 0.510 42.563 42.059 -0.010 0.000 1.111 87 L HN 0.024 nan 8.230 nan 0.000 0.475 88 K N 1.694 122.073 120.400 -0.036 0.000 2.395 88 K HA 0.442 4.761 4.320 -0.001 0.000 0.245 88 K C -0.837 175.704 176.600 -0.098 0.000 1.017 88 K CA -1.021 55.225 56.287 -0.069 0.000 0.852 88 K CB 1.638 34.096 32.500 -0.070 0.000 1.311 88 K HN 0.140 nan 8.250 nan 0.000 0.452 89 V N 1.377 121.177 119.914 -0.191 0.000 2.617 89 V HA 0.119 4.239 4.120 -0.001 0.000 0.304 89 V C 1.485 177.475 176.094 -0.173 0.000 1.040 89 V CA 2.403 64.538 62.300 -0.275 0.000 1.149 89 V CB 0.051 31.447 31.823 -0.712 0.000 0.914 89 V HN 1.043 nan 8.190 nan 0.000 0.487 90 G N 4.075 112.829 108.800 -0.076 0.000 2.234 90 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.235 90 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.235 90 G C 0.023 174.946 174.900 0.038 0.000 0.997 90 G CA 0.070 45.172 45.100 0.003 0.000 0.623 90 G HN 0.668 nan 8.290 nan 0.000 0.514 91 D N 0.498 120.907 120.400 0.015 0.000 2.399 91 D HA 0.462 5.101 4.640 -0.001 0.000 0.241 91 D C 0.579 176.894 176.300 0.024 0.000 1.133 91 D CA 0.151 54.170 54.000 0.031 0.000 0.890 91 D CB 1.738 42.544 40.800 0.011 0.000 1.201 91 D HN 0.200 nan 8.370 nan 0.000 0.432 92 V N 2.075 121.995 119.914 0.009 0.000 2.472 92 V HA 0.316 4.435 4.120 -0.001 0.000 0.290 92 V C 0.178 176.245 176.094 -0.044 0.000 1.037 92 V CA -0.736 61.541 62.300 -0.039 0.000 0.908 92 V CB 1.930 33.665 31.823 -0.146 0.000 0.985 92 V HN 0.220 nan 8.190 nan 0.000 0.454 93 V N 5.921 125.815 119.914 -0.032 0.000 2.417 93 V HA 0.467 4.586 4.120 -0.001 0.000 0.291 93 V C -0.088 175.986 176.094 -0.033 0.000 1.024 93 V CA -0.499 61.786 62.300 -0.026 0.000 0.861 93 V CB 1.754 33.574 31.823 -0.006 0.000 0.985 93 V HN 0.666 nan 8.190 nan 0.000 0.436 94 I N 4.206 124.752 120.570 -0.040 0.000 2.322 94 I HA 0.321 4.491 4.170 -0.001 0.000 0.292 94 I C 1.173 177.282 176.117 -0.013 0.000 1.060 94 I CA 0.170 61.447 61.300 -0.038 0.000 1.309 94 I CB 0.951 38.920 38.000 -0.051 0.000 1.415 94 I HN 0.759 nan 8.210 nan 0.000 0.492 95 G N 3.755 112.558 108.800 0.006 0.000 2.396 95 G HA2 0.215 4.174 3.960 -0.001 0.000 0.292 95 G HA3 0.215 4.174 3.960 -0.001 0.000 0.292 95 G C 1.045 175.958 174.900 0.022 0.000 1.106 95 G CA -0.284 44.833 45.100 0.029 0.000 1.055 95 G HN 0.765 nan 8.290 nan 0.000 0.424 96 T N -0.276 114.285 114.554 0.012 0.000 3.054 96 T HA 0.190 4.539 4.350 -0.001 0.000 0.259 96 T C 0.619 175.331 174.700 0.020 0.000 1.092 96 T CA 0.533 62.628 62.100 -0.007 0.000 1.121 96 T CB 0.365 69.229 68.868 -0.007 0.000 0.912 96 T HN 0.467 nan 8.240 nan 0.000 0.489 97 E N 0.108 120.345 120.200 0.062 0.000 2.356 97 E HA 0.532 4.881 4.350 -0.001 0.000 0.275 97 E C -1.434 175.241 176.600 0.125 0.000 0.904 97 E CA -0.746 55.718 56.400 0.106 0.000 0.757 97 E CB 2.564 32.314 29.700 0.083 0.000 1.232 97 E HN 0.105 nan 8.360 nan 0.000 0.442 98 T N 0.673 115.338 114.554 0.186 0.000 2.909 98 T HA 0.784 5.133 4.350 -0.001 0.000 0.299 98 T C -1.250 173.519 174.700 0.116 0.000 1.073 98 T CA -0.699 61.481 62.100 0.133 0.000 0.999 98 T CB 1.738 70.709 68.868 0.172 0.000 1.098 98 T HN 0.543 nan 8.240 nan 0.000 0.477 99 A N 1.387 124.187 122.820 -0.033 0.000 2.572 99 A HA 0.669 4.989 4.320 -0.001 0.000 0.295 99 A C -1.198 176.280 177.584 -0.176 0.000 1.072 99 A CA -0.853 51.151 52.037 -0.055 0.000 0.691 99 A CB 0.962 19.952 19.000 -0.017 0.000 1.291 99 A HN 0.897 nan 8.150 nan 0.000 0.404 100 H N 2.044 121.141 119.070 0.045 0.000 2.878 100 H HA 0.122 4.678 4.556 -0.001 0.000 0.290 100 H C 0.827 176.176 175.328 0.034 0.000 1.065 100 H CA 1.073 57.105 56.048 -0.026 0.000 1.477 100 H CB 0.780 30.531 29.762 -0.020 0.000 1.484 100 H HN 0.954 nan 8.280 nan 0.000 0.504 101 H N 1.296 120.440 119.070 0.124 0.000 2.548 101 H HA -0.053 4.503 4.556 -0.001 0.000 0.268 101 H C 0.500 176.138 175.328 0.516 0.000 0.975 101 H CA 0.778 57.027 56.048 0.335 0.000 1.195 101 H CB 0.295 30.147 29.762 0.149 0.000 1.397 101 H HN 0.505 nan 8.280 nan 0.000 0.572 102 D N 0.356 120.774 120.400 0.029 0.000 2.431 102 D HA 0.065 4.705 4.640 -0.001 0.000 0.213 102 D C -0.157 176.098 176.300 -0.075 0.000 1.130 102 D CA -0.345 53.705 54.000 0.082 0.000 0.834 102 D CB -0.414 40.352 40.800 -0.056 0.000 0.985 102 D HN 0.222 nan 8.370 nan 0.000 0.504 103 V N 1.298 121.120 119.914 -0.154 0.000 2.530 103 V HA 0.322 4.442 4.120 -0.001 0.000 0.282 103 V C -0.394 175.308 176.094 -0.653 0.000 1.048 103 V CA -0.211 61.898 62.300 -0.319 0.000 0.997 103 V CB 1.325 32.993 31.823 -0.259 0.000 0.987 103 V HN 0.141 nan 8.190 nan 0.000 0.477 104 D N 4.214 124.261 120.400 -0.588 0.000 2.336 104 D HA 0.281 4.920 4.640 -0.001 0.000 0.248 104 D C -0.471 175.619 176.300 -0.349 0.000 1.326 104 D CA -0.304 53.230 54.000 -0.776 0.000 0.973 104 D CB 1.587 41.842 40.800 -0.908 0.000 1.255 104 D HN 0.197 nan 8.370 nan 0.000 0.558 105 V N 3.522 123.307 119.914 -0.216 0.000 2.887 105 V HA 0.090 4.210 4.120 -0.001 0.000 0.370 105 V C 2.022 178.201 176.094 0.141 0.000 1.322 105 V CA 0.435 62.749 62.300 0.023 0.000 1.267 105 V CB -0.047 31.807 31.823 0.051 0.000 1.344 105 V HN 0.706 nan 8.190 nan 0.000 0.573 106 T N -1.637 112.910 114.554 -0.013 0.000 2.929 106 T HA -0.129 4.221 4.350 -0.001 0.000 0.271 106 T C 1.942 176.634 174.700 -0.014 0.000 1.085 106 T CA 1.375 63.497 62.100 0.036 0.000 1.125 106 T CB -0.072 68.828 68.868 0.053 0.000 0.874 106 T HN 0.514 nan 8.240 nan 0.000 0.494 107 A N 0.766 123.520 122.820 -0.109 0.000 2.070 107 A HA 0.175 4.495 4.320 -0.001 0.000 0.220 107 A C 1.383 178.662 177.584 -0.508 0.000 1.159 107 A CA 0.728 52.561 52.037 -0.339 0.000 0.656 107 A CB -0.830 17.873 19.000 -0.495 0.000 0.800 107 A HN 0.593 nan 8.150 nan 0.000 0.453 108 F N -1.260 118.713 119.950 0.039 0.000 2.708 108 F HA 0.436 4.963 4.527 -0.001 0.000 0.300 108 F C 1.617 177.293 175.800 -0.207 0.000 1.118 108 F CA 0.294 58.283 58.000 -0.018 0.000 1.307 108 F CB 0.397 39.452 39.000 0.090 0.000 0.986 108 F HN 0.298 nan 8.300 nan 0.000 0.522 109 G N -1.108 107.646 108.800 -0.077 0.000 2.194 109 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.236 109 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.236 109 G C 0.056 174.828 174.900 -0.213 0.000 0.987 109 G CA -0.585 44.410 45.100 -0.176 0.000 0.635 109 G HN 0.241 nan 8.290 nan 0.000 0.520 110 Y N 1.305 121.628 120.300 0.038 0.000 2.314 110 Y HA 0.601 5.151 4.550 -0.001 0.000 0.334 110 Y C 1.142 177.044 175.900 0.004 0.000 1.266 110 Y CA 0.098 58.206 58.100 0.013 0.000 1.391 110 Y CB 0.745 39.203 38.460 -0.004 0.000 1.306 110 Y HN 0.434 nan 8.280 nan 0.000 0.558 111 A N 2.668 125.593 122.820 0.174 0.000 2.366 111 A HA 0.071 4.390 4.320 -0.001 0.000 0.249 111 A C -0.328 177.325 177.584 0.115 0.000 1.084 111 A CA -0.612 51.502 52.037 0.128 0.000 0.794 111 A CB 0.103 19.165 19.000 0.103 0.000 1.034 111 A HN 0.840 nan 8.150 nan 0.000 0.491 112 W N 0.889 122.161 121.300 -0.047 0.000 2.257 112 W HA 0.308 4.968 4.660 0.000 0.000 0.337 112 W C 1.027 177.534 176.519 -0.020 0.000 1.321 112 W CA 1.881 59.148 57.345 -0.130 0.000 1.267 112 W CB 0.309 29.535 29.460 -0.389 0.000 1.187 112 W HN 1.526 nan 8.180 nan 0.000 0.565 113 G N 3.080 111.674 108.800 -0.343 0.000 2.225 113 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.254 113 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.254 113 G C 0.316 175.237 174.900 0.035 0.000 0.988 113 G CA 0.459 45.604 45.100 0.075 0.000 0.625 113 G HN 0.621 nan 8.290 nan 0.000 0.527 114 Q N 0.921 120.700 119.800 -0.034 0.000 2.294 114 Q HA 0.545 4.885 4.340 -0.001 0.000 0.257 114 Q C 0.194 176.085 176.000 -0.182 0.000 0.955 114 Q CA -0.554 55.217 55.803 -0.053 0.000 0.936 114 Q CB 1.138 29.895 28.738 0.032 0.000 1.188 114 Q HN 0.213 nan 8.270 nan 0.000 0.420 115 V N 7.416 127.230 119.914 -0.166 0.000 2.614 115 V HA 0.208 4.327 4.120 -0.001 0.000 0.291 115 V C -2.014 173.831 176.094 -0.414 0.000 1.049 115 V CA -1.541 60.607 62.300 -0.253 0.000 1.038 115 V CB 0.919 32.676 31.823 -0.111 0.000 0.980 115 V HN 0.856 nan 8.190 nan 0.000 0.481 116 P HA 0.041 nan 4.420 nan 0.000 0.264 116 P C 0.322 177.446 177.300 -0.295 0.000 1.183 116 P CA 0.475 63.049 63.100 -0.876 0.000 0.763 116 P CB 0.192 31.497 31.700 -0.659 0.000 0.807 117 Q N -1.363 118.386 119.800 -0.084 0.000 2.342 117 Q HA -0.195 4.144 4.340 -0.001 0.000 0.196 117 Q C -0.311 175.713 176.000 0.039 0.000 0.629 117 Q CA 0.832 56.654 55.803 0.032 0.000 1.365 117 Q CB -1.624 27.124 28.738 0.017 0.000 1.406 117 Q HN 0.443 nan 8.270 nan 0.000 0.840 118 L N 0.597 121.812 121.223 -0.014 0.000 2.301 118 L HA 0.627 4.967 4.340 -0.001 0.000 0.264 118 L C -2.020 174.791 176.870 -0.099 0.000 1.016 118 L CA -2.313 52.504 54.840 -0.037 0.000 0.821 118 L CB 1.101 43.150 42.059 -0.016 0.000 1.346 118 L HN -0.202 nan 8.230 nan 0.000 0.429 119 P HA 0.052 nan 4.420 nan 0.000 0.272 119 P C -0.096 177.003 177.300 -0.334 0.000 1.240 119 P CA -0.236 62.735 63.100 -0.215 0.000 0.791 119 P CB 0.842 32.397 31.700 -0.242 0.000 0.978 120 A N 2.428 125.135 122.820 -0.189 0.000 1.968 120 A HA -0.052 4.268 4.320 -0.001 0.000 0.217 120 A C 1.092 178.539 177.584 -0.228 0.000 1.169 120 A CA 1.112 53.072 52.037 -0.129 0.000 0.638 120 A CB -0.273 18.730 19.000 0.004 0.000 0.812 120 A HN 0.529 nan 8.150 nan 0.000 0.446 121 R N -2.151 118.160 120.500 -0.314 0.000 2.837 121 R HA 0.598 4.938 4.340 -0.001 0.000 0.271 121 R C -1.812 174.194 176.300 -0.491 0.000 0.993 121 R CA -0.647 55.270 56.100 -0.305 0.000 0.931 121 R CB 1.290 31.572 30.300 -0.030 0.000 1.206 121 R HN 0.186 nan 8.270 nan 0.000 0.474 122 F N 0.752 120.756 119.950 0.091 0.000 2.426 122 F HA 0.474 5.000 4.527 -0.001 0.000 0.348 122 F C 0.471 176.410 175.800 0.232 0.000 1.124 122 F CA -0.838 57.268 58.000 0.177 0.000 1.008 122 F CB 1.835 40.952 39.000 0.195 0.000 1.139 122 F HN 0.522 nan 8.300 nan 0.000 0.452 123 A N 2.566 125.581 122.820 0.324 0.000 2.366 123 A HA 0.553 4.872 4.320 -0.001 0.000 0.272 123 A C 0.297 177.827 177.584 -0.091 0.000 1.135 123 A CA -0.410 51.702 52.037 0.125 0.000 0.804 123 A CB 0.142 19.184 19.000 0.070 0.000 1.064 123 A HN 0.711 nan 8.150 nan 0.000 0.499 124 S N 0.945 116.474 115.700 -0.285 0.000 2.584 124 S HA 0.122 4.591 4.470 -0.001 0.000 0.270 124 S C 0.243 174.581 174.600 -0.437 0.000 1.346 124 S CA -0.130 57.636 58.200 -0.723 0.000 1.018 124 S CB 0.428 63.380 63.200 -0.414 0.000 0.899 124 S HN 0.852 nan 8.310 nan 0.000 0.542 125 D N 0.335 120.459 120.400 -0.459 0.000 2.424 125 D HA 0.299 4.938 4.640 -0.001 0.000 0.244 125 D C 1.379 177.593 176.300 -0.143 0.000 1.134 125 D CA 0.427 54.293 54.000 -0.224 0.000 0.881 125 D CB 0.552 41.250 40.800 -0.170 0.000 1.191 125 D HN 0.433 nan 8.370 nan 0.000 0.445 126 G N 3.848 112.595 108.800 -0.089 0.000 2.476 126 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.218 126 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.218 126 G C 1.461 176.329 174.900 -0.054 0.000 1.164 126 G CA 0.487 45.551 45.100 -0.061 0.000 0.768 126 G HN 0.582 nan 8.290 nan 0.000 0.560 127 I N 0.993 121.534 120.570 -0.049 0.000 2.208 127 I HA -0.111 4.058 4.170 -0.001 0.000 0.245 127 I C 2.867 178.957 176.117 -0.045 0.000 1.097 127 I CA 0.855 62.131 61.300 -0.039 0.000 1.363 127 I CB -1.107 36.874 38.000 -0.031 0.000 1.051 127 I HN 0.170 nan 8.210 nan 0.000 0.413 128 L N -0.271 120.915 121.223 -0.062 0.000 2.056 128 L HA -0.169 4.170 4.340 -0.001 0.000 0.207 128 L C 2.570 179.400 176.870 -0.065 0.000 1.078 128 L CA 1.073 55.876 54.840 -0.063 0.000 0.749 128 L CB -0.421 41.589 42.059 -0.081 0.000 0.901 128 L HN 0.130 nan 8.230 nan 0.000 0.433 129 I N -0.368 120.155 120.570 -0.078 0.000 2.163 129 I HA -0.278 3.892 4.170 -0.001 0.000 0.243 129 I C 2.674 178.763 176.117 -0.046 0.000 1.085 129 I CA 1.158 62.419 61.300 -0.065 0.000 1.347 129 I CB -0.308 37.653 38.000 -0.065 0.000 1.044 129 I HN 0.277 nan 8.210 nan 0.000 0.408 130 E N 0.917 121.093 120.200 -0.040 0.000 2.058 130 E HA -0.238 4.111 4.350 -0.001 0.000 0.194 130 E C 2.340 178.925 176.600 -0.026 0.000 0.997 130 E CA 1.596 57.979 56.400 -0.029 0.000 0.801 130 E CB -0.451 29.234 29.700 -0.024 0.000 0.746 130 E HN 0.518 nan 8.360 nan 0.000 0.450 131 A N 1.436 124.239 122.820 -0.028 0.000 1.908 131 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 131 A C 2.420 179.987 177.584 -0.028 0.000 1.181 131 A CA 2.401 54.424 52.037 -0.023 0.000 0.627 131 A CB -0.613 18.374 19.000 -0.023 0.000 0.818 131 A HN 0.284 nan 8.150 nan 0.000 0.445 132 A N -0.460 122.336 122.820 -0.041 0.000 1.898 132 A HA -0.123 4.197 4.320 -0.001 0.000 0.216 132 A C 2.123 179.675 177.584 -0.053 0.000 1.181 132 A CA 1.656 53.658 52.037 -0.057 0.000 0.620 132 A CB -0.389 18.571 19.000 -0.067 0.000 0.819 132 A HN 0.521 nan 8.150 nan 0.000 0.442 133 K N -0.467 119.910 120.400 -0.039 0.000 2.057 133 K HA -0.139 4.181 4.320 -0.001 0.000 0.207 133 K C 2.304 178.897 176.600 -0.013 0.000 1.049 133 K CA 1.461 57.732 56.287 -0.027 0.000 0.931 133 K CB -0.231 32.257 32.500 -0.020 0.000 0.714 133 K HN 0.405 nan 8.250 nan 0.000 0.440 134 R N 0.418 120.913 120.500 -0.009 0.000 2.083 134 R HA -0.120 4.219 4.340 -0.001 0.000 0.237 134 R C 2.415 178.724 176.300 0.016 0.000 1.137 134 R CA 1.339 57.441 56.100 0.003 0.000 0.951 134 R CB -0.449 29.852 30.300 0.002 0.000 0.851 134 R HN 0.195 nan 8.270 nan 0.000 0.434 135 A N 1.300 124.125 122.820 0.008 0.000 1.978 135 A HA -0.132 4.187 4.320 -0.001 0.000 0.220 135 A C 2.360 179.980 177.584 0.061 0.000 1.170 135 A CA 1.707 53.763 52.037 0.031 0.000 0.636 135 A CB -0.557 18.443 19.000 -0.000 0.000 0.810 135 A HN 0.419 nan 8.150 nan 0.000 0.448 136 A N -0.335 122.491 122.820 0.010 0.000 1.972 136 A HA -0.141 4.179 4.320 -0.001 0.000 0.219 136 A C 2.170 179.814 177.584 0.100 0.000 1.169 136 A CA 1.261 53.319 52.037 0.034 0.000 0.635 136 A CB -0.459 18.529 19.000 -0.019 0.000 0.810 136 A HN 0.535 nan 8.150 nan 0.000 0.446 137 R N -0.525 120.014 120.500 0.065 0.000 2.159 137 R HA -0.098 4.241 4.340 -0.001 0.000 0.237 137 R C 1.287 177.629 176.300 0.070 0.000 1.131 137 R CA 1.701 57.835 56.100 0.056 0.000 0.982 137 R CB -0.359 29.962 30.300 0.035 0.000 0.868 137 R HN 0.718 nan 8.270 nan 0.000 0.453 138 T N -3.750 110.861 114.554 0.096 0.000 3.145 138 T HA 0.144 4.493 4.350 -0.001 0.000 0.281 138 T C -0.027 174.737 174.700 0.106 0.000 1.003 138 T CA -0.532 61.615 62.100 0.079 0.000 0.901 138 T CB -0.131 68.769 68.868 0.054 0.000 1.112 138 T HN -0.018 nan 8.240 nan 0.000 0.535 139 F N 2.937 122.887 119.950 -0.000 0.000 2.434 139 F HA 0.392 4.918 4.527 -0.002 0.000 0.358 139 F C 1.074 176.874 175.800 -0.000 0.000 1.136 139 F CA -0.673 57.327 58.000 0.000 0.000 1.157 139 F CB 0.755 39.756 39.000 0.001 0.000 1.167 139 F HN 0.113 nan 8.300 nan 0.000 0.539 140 E N 2.707 122.648 120.200 -0.432 0.000 2.400 140 E HA 0.043 4.393 4.350 -0.001 0.000 0.195 140 E C 2.132 178.541 176.600 -0.317 0.000 1.012 140 E CA 0.489 56.724 56.400 -0.275 0.000 0.875 140 E CB 0.146 29.733 29.700 -0.189 0.000 0.859 140 E HN 0.909 nan 8.360 nan 0.000 0.498 141 G N 1.036 109.470 108.800 -0.611 0.000 2.534 141 G HA2 0.171 4.130 3.960 -0.001 0.000 0.217 141 G HA3 0.171 4.130 3.960 -0.001 0.000 0.217 141 G C 0.365 175.220 174.900 -0.075 0.000 1.128 141 G CA 0.658 45.563 45.100 -0.325 0.000 0.784 141 G HN 0.310 nan 8.290 nan 0.000 0.542 142 A N -1.905 120.944 122.820 0.048 0.000 2.549 142 A HA 0.729 5.049 4.320 -0.001 0.000 0.291 142 A C -0.405 177.306 177.584 0.212 0.000 1.034 142 A CA -0.099 52.033 52.037 0.158 0.000 0.655 142 A CB -0.003 19.137 19.000 0.234 0.000 1.299 142 A HN 1.237 nan 8.150 nan 0.000 0.427 143 A N 0.010 122.904 122.820 0.123 0.000 2.445 143 A HA 0.591 4.911 4.320 -0.001 0.000 0.242 143 A C -0.122 177.512 177.584 0.083 0.000 1.075 143 A CA 0.055 52.149 52.037 0.094 0.000 0.777 143 A CB 0.067 19.096 19.000 0.047 0.000 1.013 143 A HN 1.721 nan 8.150 nan 0.000 0.493 144 V N 2.450 122.395 119.914 0.051 0.000 2.656 144 V HA 0.492 4.612 4.120 -0.001 0.000 0.307 144 V C -0.078 176.011 176.094 -0.009 0.000 1.051 144 V CA -0.566 61.729 62.300 -0.009 0.000 0.893 144 V CB 1.661 33.450 31.823 -0.056 0.000 0.999 144 V HN 1.053 nan 8.190 nan 0.000 0.426 145 E N 2.275 122.463 120.200 -0.019 0.000 2.423 145 E HA 0.635 4.984 4.350 -0.001 0.000 0.269 145 E C -1.393 175.195 176.600 -0.019 0.000 0.948 145 E CA -0.921 55.471 56.400 -0.012 0.000 0.802 145 E CB 3.010 32.708 29.700 -0.004 0.000 1.339 145 E HN 0.637 nan 8.360 nan 0.000 0.445 146 Q N -0.571 119.223 119.800 -0.011 0.000 2.387 146 Q HA 0.734 5.074 4.340 -0.001 0.000 0.273 146 Q C -0.381 175.619 176.000 0.000 0.000 1.089 146 Q CA -0.692 55.104 55.803 -0.011 0.000 0.824 146 Q CB 2.528 31.260 28.738 -0.011 0.000 1.367 146 Q HN 0.732 nan 8.270 nan 0.000 0.443 147 G N 0.153 108.956 108.800 0.005 0.000 2.368 147 G HA2 0.190 4.149 3.960 -0.001 0.000 0.269 147 G HA3 0.190 4.149 3.960 -0.001 0.000 0.269 147 G C -2.271 172.643 174.900 0.024 0.000 1.291 147 G CA -1.014 44.096 45.100 0.017 0.000 0.903 147 G HN 0.467 nan 8.290 nan 0.000 0.483 148 L N 0.846 122.089 121.223 0.033 0.000 2.305 148 L HA 0.799 5.139 4.340 -0.001 0.000 0.281 148 L C -0.166 176.711 176.870 0.012 0.000 1.085 148 L CA -0.471 54.391 54.840 0.037 0.000 0.813 148 L CB 0.566 42.663 42.059 0.064 0.000 1.157 148 L HN 0.442 nan 8.230 nan 0.000 0.436 149 I N 5.960 126.532 120.570 0.003 0.000 2.433 149 I HA 0.465 4.634 4.170 -0.001 0.000 0.292 149 I C -0.466 175.610 176.117 -0.069 0.000 1.001 149 I CA -0.969 60.321 61.300 -0.017 0.000 1.119 149 I CB 1.920 39.926 38.000 0.010 0.000 1.289 149 I HN 0.529 nan 8.210 nan 0.000 0.438 150 V N 1.964 121.816 119.914 -0.103 0.000 2.815 150 V HA 0.752 4.872 4.120 -0.001 0.000 0.314 150 V C -0.235 175.864 176.094 0.008 0.000 1.064 150 V CA -0.290 61.912 62.300 -0.164 0.000 0.952 150 V CB 1.828 33.407 31.823 -0.405 0.000 1.020 150 V HN 0.705 nan 8.190 nan 0.000 0.439 151 S N 1.079 116.771 115.700 -0.013 0.000 2.568 151 S HA 1.000 5.469 4.470 -0.001 0.000 0.293 151 S C 0.039 174.531 174.600 -0.180 0.000 1.089 151 S CA -0.046 58.154 58.200 -0.000 0.000 0.945 151 S CB 1.739 64.891 63.200 -0.080 0.000 1.077 151 S HN 1.620 nan 8.310 nan 0.000 0.485 152 G N 0.062 108.758 108.800 -0.174 0.000 2.600 152 G HA2 0.479 4.438 3.960 -0.001 0.000 0.293 152 G HA3 0.479 4.438 3.960 -0.001 0.000 0.293 152 G C -1.664 173.215 174.900 -0.034 0.000 1.408 152 G CA -0.567 44.349 45.100 -0.307 0.000 0.782 152 G HN 0.491 nan 8.290 nan 0.000 0.482 153 D N 0.369 120.761 120.400 -0.014 0.000 2.690 153 D HA 0.213 4.852 4.640 -0.001 0.000 0.236 153 D C 0.720 177.070 176.300 0.083 0.000 1.218 153 D CA 0.000 54.024 54.000 0.040 0.000 0.829 153 D CB -0.123 40.691 40.800 0.023 0.000 1.009 153 D HN 0.522 nan 8.370 nan 0.000 0.482 154 R N -1.081 119.496 120.500 0.128 0.000 2.698 154 R HA 0.383 4.723 4.340 -0.001 0.000 0.275 154 R C -1.218 175.198 176.300 0.194 0.000 1.001 154 R CA -0.904 55.298 56.100 0.170 0.000 0.896 154 R CB 0.657 31.073 30.300 0.192 0.000 1.218 154 R HN -0.146 nan 8.270 nan 0.000 0.462 155 F N 2.985 122.962 119.950 0.046 0.000 2.421 155 F HA 0.335 4.862 4.527 -0.000 0.000 0.358 155 F C -0.619 175.249 175.800 0.113 0.000 1.115 155 F CA -0.488 57.515 58.000 0.005 0.000 1.160 155 F CB 1.204 40.135 39.000 -0.116 0.000 1.123 155 F HN 0.258 nan 8.300 nan 0.000 0.508 156 V N 7.012 126.676 119.914 -0.417 0.000 2.461 156 V HA 0.161 4.281 4.120 -0.001 0.000 0.275 156 V C -0.286 175.678 176.094 -0.216 0.000 1.047 156 V CA -0.220 61.961 62.300 -0.197 0.000 0.955 156 V CB 0.613 32.308 31.823 -0.213 0.000 0.988 156 V HN 0.869 nan 8.190 nan 0.000 0.471 157 H N 1.292 120.287 119.070 -0.126 0.000 2.947 157 H HA 0.628 5.183 4.556 -0.001 0.000 0.222 157 H C -0.366 174.972 175.328 0.018 0.000 1.414 157 H CA -0.052 55.984 56.048 -0.020 0.000 1.224 157 H CB 0.450 30.323 29.762 0.185 0.000 2.100 157 H HN 0.598 nan 8.280 nan 0.000 0.524 158 S N -0.878 114.726 115.700 -0.160 0.000 2.547 158 S HA 0.296 4.765 4.470 -0.001 0.000 0.270 158 S C 0.242 174.788 174.600 -0.090 0.000 1.150 158 S CA -0.444 57.663 58.200 -0.156 0.000 0.850 158 S CB 1.694 64.764 63.200 -0.217 0.000 1.118 158 S HN 0.142 nan 8.310 nan 0.000 0.461 159 S N 1.004 116.666 115.700 -0.065 0.000 2.383 159 S HA -0.074 4.395 4.470 -0.001 0.000 0.227 159 S C 1.464 176.030 174.600 -0.058 0.000 1.026 159 S CA 1.766 59.936 58.200 -0.051 0.000 0.981 159 S CB -0.481 62.697 63.200 -0.037 0.000 0.818 159 S HN 0.830 nan 8.310 nan 0.000 0.472 160 E N 1.030 121.194 120.200 -0.061 0.000 2.106 160 E HA -0.018 4.331 4.350 -0.001 0.000 0.192 160 E C 2.272 178.837 176.600 -0.058 0.000 0.984 160 E CA 1.010 57.376 56.400 -0.056 0.000 0.806 160 E CB -0.638 29.033 29.700 -0.048 0.000 0.750 160 E HN 0.505 nan 8.360 nan 0.000 0.458 161 G N 0.402 109.162 108.800 -0.067 0.000 2.418 161 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.217 161 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.217 161 G C 1.724 176.575 174.900 -0.082 0.000 1.158 161 G CA 0.787 45.850 45.100 -0.062 0.000 0.771 161 G HN 0.179 nan 8.290 nan 0.000 0.545 162 V N 1.386 121.248 119.914 -0.086 0.000 2.427 162 V HA -0.068 4.052 4.120 -0.001 0.000 0.248 162 V C 3.281 179.331 176.094 -0.074 0.000 1.051 162 V CA 1.844 64.092 62.300 -0.087 0.000 1.048 162 V CB -0.581 31.198 31.823 -0.073 0.000 0.666 162 V HN 0.468 nan 8.190 nan 0.000 0.456 163 A N -0.448 122.329 122.820 -0.072 0.000 1.933 163 A HA -0.237 4.082 4.320 -0.001 0.000 0.218 163 A C 2.160 179.679 177.584 -0.108 0.000 1.175 163 A CA 1.789 53.777 52.037 -0.081 0.000 0.628 163 A CB -0.447 18.506 19.000 -0.078 0.000 0.814 163 A HN 0.604 nan 8.150 nan 0.000 0.444 164 E N -0.378 119.763 120.200 -0.097 0.000 2.085 164 E HA -0.191 4.159 4.350 -0.001 0.000 0.194 164 E C 1.876 178.419 176.600 -0.094 0.000 0.994 164 E CA 1.397 57.726 56.400 -0.118 0.000 0.801 164 E CB -0.286 29.395 29.700 -0.030 0.000 0.743 164 E HN 0.715 nan 8.360 nan 0.000 0.453 165 I N 0.540 121.097 120.570 -0.022 0.000 2.233 165 I HA -0.238 3.931 4.170 -0.001 0.000 0.243 165 I C 2.437 178.630 176.117 0.126 0.000 1.093 165 I CA 0.945 62.305 61.300 0.100 0.000 1.380 165 I CB -0.176 37.786 38.000 -0.062 0.000 1.067 165 I HN 0.012 nan 8.210 nan 0.000 0.413 166 R N 0.757 121.263 120.500 0.010 0.000 2.127 166 R HA -0.212 4.127 4.340 -0.001 0.000 0.238 166 R C 2.266 178.516 176.300 -0.083 0.000 1.134 166 R CA 1.191 57.291 56.100 0.001 0.000 0.975 166 R CB -0.332 29.948 30.300 -0.032 0.000 0.865 166 R HN 0.339 nan 8.270 nan 0.000 0.447 167 K N 0.228 120.503 120.400 -0.209 0.000 2.057 167 K HA -0.175 4.144 4.320 -0.001 0.000 0.207 167 K C 1.600 177.920 176.600 -0.466 0.000 1.049 167 K CA 1.415 57.482 56.287 -0.367 0.000 0.931 167 K CB 0.041 32.219 32.500 -0.537 0.000 0.714 167 K HN 0.329 nan 8.250 nan 0.000 0.440 168 H N -1.521 117.346 119.070 -0.338 0.000 2.497 168 H HA 0.036 4.591 4.556 -0.001 0.000 0.282 168 H C -0.033 174.803 175.328 -0.821 0.000 1.003 168 H CA 0.713 56.376 56.048 -0.642 0.000 1.307 168 H CB 0.312 29.522 29.762 -0.919 0.000 1.437 168 H HN 0.090 nan 8.280 nan 0.000 0.544 169 F N 0.132 120.120 119.950 0.065 0.000 2.622 169 F HA 0.306 4.832 4.527 -0.002 0.000 0.338 169 F C -1.911 173.898 175.800 0.015 0.000 1.334 169 F CA -2.208 55.830 58.000 0.064 0.000 1.179 169 F CB 1.552 40.609 39.000 0.095 0.000 1.471 169 F HN -0.130 nan 8.300 nan 0.000 0.576 170 P HA -0.210 nan 4.420 nan 0.000 0.217 170 P C 1.302 178.637 177.300 0.059 0.000 1.148 170 P CA 1.419 64.542 63.100 0.037 0.000 0.828 170 P CB 0.252 31.953 31.700 0.001 0.000 0.783 171 E N -0.394 119.859 120.200 0.087 0.000 2.444 171 E HA 0.036 4.386 4.350 -0.001 0.000 0.191 171 E C 0.342 176.987 176.600 0.074 0.000 1.041 171 E CA -0.232 56.208 56.400 0.067 0.000 0.883 171 E CB -0.727 29.010 29.700 0.061 0.000 1.024 171 E HN 0.026 nan 8.360 nan 0.000 0.470 172 V N 1.960 121.934 119.914 0.100 0.000 2.788 172 V HA -0.080 4.040 4.120 -0.001 0.000 0.307 172 V C 0.913 177.026 176.094 0.032 0.000 1.069 172 V CA 0.511 62.855 62.300 0.072 0.000 1.173 172 V CB 0.814 32.683 31.823 0.076 0.000 0.925 172 V HN 0.190 nan 8.190 nan 0.000 0.492 173 K N 4.723 125.133 120.400 0.017 0.000 2.365 173 K HA 0.469 4.789 4.320 -0.001 0.000 0.195 173 K C 0.187 176.786 176.600 -0.001 0.000 1.079 173 K CA 0.879 57.170 56.287 0.008 0.000 0.979 173 K CB 1.160 33.665 32.500 0.009 0.000 0.929 173 K HN 0.789 nan 8.250 nan 0.000 0.523 174 A N 0.840 123.656 122.820 -0.007 0.000 2.606 174 A HA 0.571 4.891 4.320 -0.001 0.000 0.293 174 A C -1.667 175.904 177.584 -0.021 0.000 1.082 174 A CA -0.601 51.430 52.037 -0.009 0.000 0.685 174 A CB 2.030 21.033 19.000 0.006 0.000 1.284 174 A HN -0.091 nan 8.150 nan 0.000 0.408 175 V N 1.148 121.047 119.914 -0.025 0.000 2.709 175 V HA 0.871 4.991 4.120 -0.001 0.000 0.308 175 V C -0.800 175.292 176.094 -0.002 0.000 1.062 175 V CA 0.033 62.319 62.300 -0.024 0.000 0.901 175 V CB 1.750 33.523 31.823 -0.085 0.000 1.003 175 V HN 1.440 nan 8.190 nan 0.000 0.425 176 E N 5.397 125.620 120.200 0.038 0.000 2.166 176 E HA 0.504 4.853 4.350 -0.001 0.000 0.223 176 E C -0.501 176.141 176.600 0.071 0.000 1.174 176 E CA -0.560 55.870 56.400 0.049 0.000 0.901 176 E CB 0.979 30.715 29.700 0.060 0.000 1.893 176 E HN 0.402 nan 8.360 nan 0.000 0.487 177 M N -0.662 118.977 119.600 0.065 0.000 2.289 177 M HA 0.353 4.832 4.480 -0.001 0.000 0.335 177 M C -0.029 176.297 176.300 0.044 0.000 0.961 177 M CA 0.273 55.610 55.300 0.063 0.000 1.018 177 M CB 0.727 33.375 32.600 0.080 0.000 1.678 177 M HN 0.462 nan 8.290 nan 0.000 0.589 178 E N 0.306 120.525 120.200 0.031 0.000 2.467 178 E HA 0.299 4.648 4.350 -0.001 0.000 0.213 178 E C 1.848 178.425 176.600 -0.038 0.000 0.823 178 E CA 0.557 56.964 56.400 0.012 0.000 1.233 178 E CB 0.172 29.893 29.700 0.035 0.000 1.233 178 E HN 0.311 nan 8.360 nan 0.000 0.585 179 A N 1.509 124.306 122.820 -0.039 0.000 1.883 179 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 179 A C 2.346 179.832 177.584 -0.164 0.000 1.186 179 A CA 2.113 54.111 52.037 -0.065 0.000 0.624 179 A CB -0.884 18.105 19.000 -0.019 0.000 0.822 179 A HN 0.269 nan 8.150 nan 0.000 0.444 180 A N -0.571 122.119 122.820 -0.215 0.000 2.015 180 A HA 0.242 4.561 4.320 -0.001 0.000 0.219 180 A C 2.416 179.730 177.584 -0.450 0.000 1.163 180 A CA 1.832 53.613 52.037 -0.427 0.000 0.646 180 A CB -0.788 17.737 19.000 -0.791 0.000 0.806 180 A HN 1.015 nan 8.150 nan 0.000 0.448 181 A N 0.074 122.771 122.820 -0.206 0.000 1.897 181 A HA -0.012 4.308 4.320 -0.001 0.000 0.215 181 A C 2.076 179.529 177.584 -0.219 0.000 1.181 181 A CA 1.355 53.339 52.037 -0.089 0.000 0.620 181 A CB -0.519 18.482 19.000 0.003 0.000 0.821 181 A HN 0.474 nan 8.150 nan 0.000 0.443 182 I N -0.193 120.234 120.570 -0.239 0.000 2.226 182 I HA -0.275 3.894 4.170 -0.001 0.000 0.245 182 I C 2.986 178.763 176.117 -0.566 0.000 1.100 182 I CA 1.037 62.159 61.300 -0.296 0.000 1.374 182 I CB -0.364 37.509 38.000 -0.212 0.000 1.057 182 I HN 0.360 nan 8.210 nan 0.000 0.413 183 A N 0.215 122.568 122.820 -0.779 0.000 1.877 183 A HA -0.302 4.017 4.320 -0.001 0.000 0.216 183 A C 2.333 179.213 177.584 -1.174 0.000 1.186 183 A CA 2.028 53.260 52.037 -1.342 0.000 0.620 183 A CB -0.801 17.703 19.000 -0.825 0.000 0.822 183 A HN 0.532 nan 8.150 nan 0.000 0.443 184 Q N -0.852 118.245 119.800 -1.173 0.000 2.124 184 Q HA -0.152 4.187 4.340 -0.001 0.000 0.202 184 Q C 1.969 177.686 176.000 -0.472 0.000 0.977 184 Q CA 2.023 57.144 55.803 -1.138 0.000 0.850 184 Q CB -0.304 28.066 28.738 -0.613 0.000 0.901 184 Q HN 0.594 nan 8.270 nan 0.000 0.429 185 T N 0.056 114.397 114.554 -0.356 0.000 2.708 185 T HA -0.168 4.182 4.350 -0.001 0.000 0.266 185 T C 1.956 176.555 174.700 -0.168 0.000 1.037 185 T CA 1.371 63.353 62.100 -0.197 0.000 1.146 185 T CB -0.498 68.274 68.868 -0.159 0.000 0.865 185 T HN 0.423 nan 8.240 nan 0.000 0.435 186 C N 1.035 120.184 119.300 -0.253 0.000 2.425 186 C HA -0.084 4.376 4.460 -0.001 0.000 0.277 186 C C 2.596 177.577 174.990 -0.015 0.000 1.280 186 C CA 0.361 59.305 59.018 -0.123 0.000 1.744 186 C CB -1.397 26.266 27.740 -0.129 0.000 1.989 186 C HN 0.639 nan 8.230 nan 0.000 0.491 187 H N 0.793 119.774 119.070 -0.148 0.000 2.290 187 H HA -0.140 4.416 4.556 -0.001 0.000 0.298 187 H C 2.082 177.419 175.328 0.014 0.000 1.087 187 H CA 1.772 57.828 56.048 0.014 0.000 1.291 187 H CB -0.219 29.574 29.762 0.051 0.000 1.369 187 H HN 0.442 nan 8.280 nan 0.000 0.492 188 Q N 0.344 120.224 119.800 0.134 0.000 2.291 188 Q HA -0.028 4.311 4.340 -0.001 0.000 0.205 188 Q C 2.061 178.066 176.000 0.007 0.000 0.970 188 Q CA 0.640 56.498 55.803 0.091 0.000 0.876 188 Q CB 0.157 28.932 28.738 0.063 0.000 0.935 188 Q HN 0.532 nan 8.270 nan 0.000 0.455 189 L N 0.334 121.549 121.223 -0.013 0.000 2.818 189 L HA 0.143 4.482 4.340 -0.001 0.000 0.243 189 L C -0.317 176.540 176.870 -0.022 0.000 1.185 189 L CA -0.131 54.697 54.840 -0.020 0.000 0.988 189 L CB 0.078 42.123 42.059 -0.023 0.000 1.292 189 L HN 0.104 nan 8.230 nan 0.000 0.519 190 E N 0.374 120.551 120.200 -0.038 0.000 2.269 190 E HA -0.181 4.168 4.350 -0.001 0.000 0.223 190 E C -0.314 176.286 176.600 -0.000 0.000 1.244 190 E CA 0.450 56.827 56.400 -0.039 0.000 0.713 190 E CB -1.210 28.463 29.700 -0.045 0.000 1.178 190 E HN 0.294 nan 8.360 nan 0.000 0.370 191 T N 0.865 115.440 114.554 0.033 0.000 2.841 191 T HA 0.423 4.772 4.350 -0.001 0.000 0.285 191 T C -2.479 172.301 174.700 0.133 0.000 0.991 191 T CA -1.488 60.645 62.100 0.056 0.000 0.966 191 T CB 1.763 70.653 68.868 0.037 0.000 0.962 191 T HN -0.107 nan 8.240 nan 0.000 0.438 192 P HA 0.470 nan 4.420 nan 0.000 0.271 192 P C -0.958 176.444 177.300 0.170 0.000 1.218 192 P CA -0.350 62.804 63.100 0.090 0.000 0.780 192 P CB 0.278 31.983 31.700 0.009 0.000 0.901 193 F N 0.210 120.160 119.950 -0.000 0.000 2.711 193 F HA 0.808 5.334 4.527 -0.001 0.000 0.313 193 F C -1.808 173.992 175.800 -0.000 0.000 1.141 193 F CA -1.338 56.658 58.000 -0.007 0.000 0.941 193 F CB 1.069 40.060 39.000 -0.016 0.000 1.349 193 F HN 0.279 nan 8.300 nan 0.000 0.464 194 V N 2.462 122.416 119.914 0.067 0.000 3.087 194 V HA 0.643 4.762 4.120 -0.001 0.000 0.306 194 V C -1.779 174.417 176.094 0.171 0.000 1.187 194 V CA -0.865 61.423 62.300 -0.020 0.000 0.999 194 V CB 2.339 34.120 31.823 -0.070 0.000 1.049 194 V HN 0.765 nan 8.190 nan 0.000 0.431 195 I N 6.015 126.670 120.570 0.142 0.000 2.378 195 I HA 0.523 4.692 4.170 -0.001 0.000 0.291 195 I C -0.683 175.463 176.117 0.050 0.000 0.992 195 I CA -0.487 60.887 61.300 0.123 0.000 1.154 195 I CB 1.542 39.626 38.000 0.141 0.000 1.315 195 I HN 0.361 nan 8.210 nan 0.000 0.448 196 I N 6.463 127.052 120.570 0.032 0.000 2.436 196 I HA 0.518 4.687 4.170 -0.001 0.000 0.289 196 I C 0.052 176.177 176.117 0.012 0.000 1.010 196 I CA -0.595 60.704 61.300 -0.002 0.000 1.098 196 I CB 1.752 39.736 38.000 -0.027 0.000 1.266 196 I HN 0.443 nan 8.210 nan 0.000 0.434 197 R N 3.504 124.009 120.500 0.009 0.000 2.808 197 R HA 0.890 5.229 4.340 -0.001 0.000 0.272 197 R C -1.081 175.233 176.300 0.023 0.000 0.995 197 R CA -0.930 55.189 56.100 0.031 0.000 0.917 197 R CB 2.785 33.111 30.300 0.045 0.000 1.217 197 R HN 0.716 nan 8.270 nan 0.000 0.471 198 A N 1.069 123.917 122.820 0.048 0.000 2.380 198 A HA 0.619 4.938 4.320 -0.001 0.000 0.315 198 A C -0.634 176.990 177.584 0.067 0.000 1.101 198 A CA -0.661 51.405 52.037 0.047 0.000 0.771 198 A CB 1.574 20.608 19.000 0.058 0.000 1.287 198 A HN 0.316 nan 8.150 nan 0.000 0.436 199 V N 2.226 122.168 119.914 0.047 0.000 2.508 199 V HA 0.257 4.377 4.120 -0.001 0.000 0.281 199 V C 1.209 177.345 176.094 0.070 0.000 1.041 199 V CA 0.955 63.285 62.300 0.050 0.000 1.016 199 V CB 0.855 32.682 31.823 0.007 0.000 0.984 199 V HN 1.109 nan 8.190 nan 0.000 0.478 200 S N 1.906 117.697 115.700 0.151 0.000 2.523 200 S HA 0.285 4.755 4.470 -0.001 0.000 0.217 200 S C 0.085 174.850 174.600 0.275 0.000 0.996 200 S CA 0.127 58.466 58.200 0.232 0.000 0.921 200 S CB -0.079 63.319 63.200 0.330 0.000 0.829 200 S HN 0.975 nan 8.310 nan 0.000 0.495 201 D N -1.357 119.160 120.400 0.194 0.000 2.804 201 D HA 0.328 4.968 4.640 -0.001 0.000 0.309 201 D C -0.658 175.694 176.300 0.086 0.000 1.311 201 D CA -0.696 53.414 54.000 0.184 0.000 0.765 201 D CB 0.331 41.309 40.800 0.298 0.000 1.293 201 D HN -0.187 nan 8.370 nan 0.000 0.434 202 S N -0.765 114.974 115.700 0.065 0.000 2.568 202 S HA 0.514 4.984 4.470 -0.001 0.000 0.232 202 S C 1.101 175.693 174.600 -0.013 0.000 0.975 202 S CA 0.121 58.331 58.200 0.018 0.000 0.949 202 S CB 0.166 63.376 63.200 0.017 0.000 0.829 202 S HN 1.174 nan 8.310 nan 0.000 0.479 203 A N 1.930 124.728 122.820 -0.037 0.000 2.847 203 A HA -0.228 4.092 4.320 -0.001 0.000 0.263 203 A C 0.520 178.068 177.584 -0.060 0.000 1.391 203 A CA 1.399 53.362 52.037 -0.124 0.000 0.866 203 A CB -2.194 16.713 19.000 -0.155 0.000 1.057 203 A HN 0.664 nan 8.150 nan 0.000 0.673 204 D N -1.685 118.718 120.400 0.006 0.000 2.560 204 D HA 0.495 5.134 4.640 -0.001 0.000 0.277 204 D C 0.818 177.157 176.300 0.065 0.000 1.194 204 D CA -0.003 54.006 54.000 0.015 0.000 1.092 204 D CB -0.241 40.569 40.800 0.017 0.000 1.169 204 D HN 0.019 nan 8.370 nan 0.000 0.607 205 E N -0.968 119.261 120.200 0.050 0.000 2.267 205 E HA -0.092 4.257 4.350 -0.001 0.000 0.197 205 E C 1.012 177.699 176.600 0.146 0.000 0.998 205 E CA 1.184 57.630 56.400 0.076 0.000 0.830 205 E CB -0.105 29.622 29.700 0.045 0.000 0.751 205 E HN 0.367 nan 8.360 nan 0.000 0.491 206 K N -0.654 119.829 120.400 0.139 0.000 2.397 206 K HA 0.296 4.616 4.320 -0.001 0.000 0.202 206 K C 1.431 178.162 176.600 0.219 0.000 1.022 206 K CA 0.323 56.707 56.287 0.161 0.000 1.141 206 K CB 0.806 33.383 32.500 0.127 0.000 0.857 206 K HN 0.034 nan 8.250 nan 0.000 0.514 207 A N 2.509 125.486 122.820 0.263 0.000 1.933 207 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 207 A C 1.821 179.702 177.584 0.495 0.000 1.175 207 A CA 1.947 54.182 52.037 0.329 0.000 0.628 207 A CB -0.270 18.855 19.000 0.208 0.000 0.814 207 A HN 0.446 nan 8.150 nan 0.000 0.444 208 D N 0.318 120.984 120.400 0.442 0.000 2.178 208 D HA -0.141 4.498 4.640 -0.001 0.000 0.202 208 D C 1.773 178.198 176.300 0.209 0.000 0.974 208 D CA 1.280 55.419 54.000 0.232 0.000 0.841 208 D CB -0.536 40.261 40.800 -0.005 0.000 0.953 208 D HN 0.533 nan 8.370 nan 0.000 0.478 209 I N 0.628 121.315 120.570 0.194 0.000 2.406 209 I HA -0.182 3.987 4.170 -0.001 0.000 0.249 209 I C 2.727 178.938 176.117 0.157 0.000 1.122 209 I CA 0.785 62.167 61.300 0.137 0.000 1.431 209 I CB -0.172 37.895 38.000 0.112 0.000 1.087 209 I HN 0.005 nan 8.210 nan 0.000 0.424 210 S N 0.712 116.559 115.700 0.246 0.000 2.371 210 S HA -0.184 4.286 4.470 -0.001 0.000 0.224 210 S C 2.095 176.900 174.600 0.341 0.000 1.029 210 S CA 0.929 59.323 58.200 0.323 0.000 0.978 210 S CB -0.417 63.001 63.200 0.363 0.000 0.833 210 S HN 0.421 nan 8.310 nan 0.000 0.466 211 F N 2.739 122.827 119.950 0.230 0.000 2.065 211 F HA -0.168 4.358 4.527 -0.002 0.000 0.298 211 F C 2.006 177.868 175.800 0.104 0.000 1.112 211 F CA 2.329 60.455 58.000 0.211 0.000 1.212 211 F CB -0.639 38.507 39.000 0.243 0.000 0.975 211 F HN 0.226 nan 8.300 nan 0.000 0.476 212 D N -0.055 120.308 120.400 -0.062 0.000 2.178 212 D HA -0.190 4.449 4.640 -0.001 0.000 0.202 212 D C 2.164 178.297 176.300 -0.278 0.000 0.974 212 D CA 1.430 55.291 54.000 -0.232 0.000 0.841 212 D CB -0.348 40.428 40.800 -0.041 0.000 0.953 212 D HN 0.610 nan 8.370 nan 0.000 0.478 213 E N -0.558 119.480 120.200 -0.270 0.000 2.106 213 E HA -0.149 4.201 4.350 -0.001 0.000 0.192 213 E C 1.067 177.314 176.600 -0.589 0.000 0.984 213 E CA 0.886 56.996 56.400 -0.483 0.000 0.806 213 E CB -0.016 29.276 29.700 -0.680 0.000 0.750 213 E HN 0.147 nan 8.360 nan 0.000 0.458 214 F N -0.087 119.791 119.950 -0.120 0.000 2.678 214 F HA 0.167 4.694 4.527 0.001 0.000 0.305 214 F C 1.401 177.110 175.800 -0.151 0.000 1.090 214 F CA -0.328 57.617 58.000 -0.092 0.000 1.272 214 F CB 0.196 39.183 39.000 -0.023 0.000 1.060 214 F HN 0.095 nan 8.300 nan 0.000 0.576 215 L N 1.828 122.921 121.223 -0.217 0.000 2.013 215 L HA -0.232 4.107 4.340 -0.001 0.000 0.212 215 L C 2.584 179.393 176.870 -0.101 0.000 1.073 215 L CA 2.127 56.789 54.840 -0.297 0.000 0.753 215 L CB -0.833 40.861 42.059 -0.610 0.000 0.890 215 L HN 0.243 nan 8.230 nan 0.000 0.432 216 K N -2.140 118.207 120.400 -0.088 0.000 2.097 216 K HA -0.137 4.182 4.320 -0.001 0.000 0.206 216 K C 1.741 178.353 176.600 0.021 0.000 1.049 216 K CA 1.895 58.162 56.287 -0.032 0.000 0.933 216 K CB -0.833 31.641 32.500 -0.043 0.000 0.717 216 K HN 0.314 nan 8.250 nan 0.000 0.442 217 T N 1.152 115.744 114.554 0.064 0.000 2.777 217 T HA -0.027 4.322 4.350 -0.001 0.000 0.266 217 T C 2.115 176.871 174.700 0.094 0.000 1.040 217 T CA 1.339 63.500 62.100 0.101 0.000 1.141 217 T CB -0.294 68.683 68.868 0.181 0.000 0.868 217 T HN 0.482 nan 8.240 nan 0.000 0.444 218 A N 1.631 124.509 122.820 0.097 0.000 1.877 218 A HA 0.130 4.449 4.320 -0.001 0.000 0.216 218 A C 2.669 180.300 177.584 0.079 0.000 1.186 218 A CA 1.921 54.012 52.037 0.089 0.000 0.620 218 A CB -1.251 17.811 19.000 0.103 0.000 0.822 218 A HN 0.494 nan 8.150 nan 0.000 0.443 219 A N -0.061 122.796 122.820 0.062 0.000 1.892 219 A HA 0.043 4.363 4.320 -0.001 0.000 0.218 219 A C 2.540 180.159 177.584 0.060 0.000 1.188 219 A CA 2.590 54.661 52.037 0.057 0.000 0.631 219 A CB -1.161 17.861 19.000 0.037 0.000 0.822 219 A HN 1.165 nan 8.150 nan 0.000 0.447 220 A N -0.142 122.713 122.820 0.059 0.000 1.902 220 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 220 A C 1.941 179.591 177.584 0.110 0.000 1.181 220 A CA 1.935 54.012 52.037 0.067 0.000 0.623 220 A CB -0.620 18.412 19.000 0.053 0.000 0.818 220 A HN 0.559 nan 8.150 nan 0.000 0.443 221 N N -0.246 118.534 118.700 0.134 0.000 2.171 221 N HA -0.098 4.641 4.740 -0.001 0.000 0.184 221 N C 2.054 177.667 175.510 0.172 0.000 1.021 221 N CA 1.477 54.667 53.050 0.233 0.000 0.854 221 N CB -0.580 38.037 38.487 0.217 0.000 0.994 221 N HN 0.452 nan 8.380 nan 0.000 0.426 222 S N 0.475 116.226 115.700 0.085 0.000 2.359 222 S HA -0.092 4.378 4.470 -0.001 0.000 0.224 222 S C 1.974 176.593 174.600 0.032 0.000 1.035 222 S CA 1.476 59.693 58.200 0.028 0.000 1.018 222 S CB -0.381 62.843 63.200 0.039 0.000 0.876 222 S HN 0.388 nan 8.310 nan 0.000 0.448 223 A N 1.243 124.098 122.820 0.058 0.000 1.908 223 A HA -0.118 4.201 4.320 -0.001 0.000 0.218 223 A C 2.107 179.736 177.584 0.074 0.000 1.181 223 A CA 1.796 53.864 52.037 0.053 0.000 0.627 223 A CB -0.611 18.417 19.000 0.047 0.000 0.818 223 A HN 0.662 nan 8.150 nan 0.000 0.445 224 K N -1.458 119.023 120.400 0.135 0.000 2.097 224 K HA -0.151 4.169 4.320 -0.001 0.000 0.206 224 K C 2.033 178.773 176.600 0.233 0.000 1.049 224 K CA 1.652 58.065 56.287 0.209 0.000 0.933 224 K CB -0.262 32.422 32.500 0.307 0.000 0.717 224 K HN 0.510 nan 8.250 nan 0.000 0.442 225 M N 0.929 120.587 119.600 0.097 0.000 2.099 225 M HA -0.114 4.365 4.480 -0.001 0.000 0.262 225 M C 1.854 178.126 176.300 -0.047 0.000 1.067 225 M CA 1.534 56.751 55.300 -0.138 0.000 1.124 225 M CB -0.189 32.163 32.600 -0.414 0.000 1.353 225 M HN -0.108 nan 8.290 nan 0.000 0.410 226 V N 1.002 120.902 119.914 -0.024 0.000 2.282 226 V HA -0.308 3.811 4.120 -0.001 0.000 0.249 226 V C 2.640 178.739 176.094 0.008 0.000 1.057 226 V CA 2.052 64.347 62.300 -0.008 0.000 1.032 226 V CB -1.953 29.872 31.823 0.003 0.000 0.645 226 V HN 0.674 nan 8.190 nan 0.000 0.447 227 A N -0.755 122.082 122.820 0.028 0.000 1.933 227 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 227 A C 2.202 179.806 177.584 0.033 0.000 1.175 227 A CA 1.558 53.612 52.037 0.029 0.000 0.628 227 A CB -0.398 18.625 19.000 0.038 0.000 0.814 227 A HN 0.512 nan 8.150 nan 0.000 0.444 228 E N 0.129 120.360 120.200 0.052 0.000 2.077 228 E HA -0.137 4.213 4.350 -0.001 0.000 0.193 228 E C 1.963 178.577 176.600 0.023 0.000 0.989 228 E CA 0.999 57.431 56.400 0.052 0.000 0.800 228 E CB -0.420 29.336 29.700 0.093 0.000 0.746 228 E HN 0.740 nan 8.360 nan 0.000 0.452 229 I N 0.476 121.049 120.570 0.006 0.000 2.179 229 I HA -0.254 3.915 4.170 -0.001 0.000 0.242 229 I C 2.393 178.508 176.117 -0.003 0.000 1.088 229 I CA 0.798 62.094 61.300 -0.007 0.000 1.357 229 I CB -0.361 37.627 38.000 -0.020 0.000 1.051 229 I HN -0.057 nan 8.210 nan 0.000 0.409 230 V N 1.036 120.949 119.914 -0.001 0.000 2.287 230 V HA -0.304 3.815 4.120 -0.001 0.000 0.248 230 V C 2.401 178.495 176.094 -0.001 0.000 1.053 230 V CA 1.921 64.219 62.300 -0.003 0.000 1.027 230 V CB -0.791 31.029 31.823 -0.005 0.000 0.646 230 V HN 0.400 nan 8.190 nan 0.000 0.447 231 K N 0.494 120.897 120.400 0.005 0.000 2.113 231 K HA -0.172 4.147 4.320 -0.001 0.000 0.208 231 K C 2.211 178.813 176.600 0.004 0.000 1.047 231 K CA 1.874 58.164 56.287 0.006 0.000 0.928 231 K CB -0.355 32.152 32.500 0.012 0.000 0.716 231 K HN 0.447 nan 8.250 nan 0.000 0.446 232 S N 0.845 116.548 115.700 0.004 0.000 2.489 232 S HA 0.037 4.507 4.470 -0.001 0.000 0.228 232 S C 1.002 175.601 174.600 -0.002 0.000 0.995 232 S CA 0.280 58.481 58.200 0.002 0.000 0.934 232 S CB -0.113 63.088 63.200 0.002 0.000 0.771 232 S HN 0.135 nan 8.310 nan 0.000 0.522 233 L N 0.000 121.220 121.223 -0.004 0.000 2.949 233 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 233 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 233 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502