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 1ahb_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVSFRLSGAD PRSYGMFIKD LRNALPFREK VYNIPLLLPS VSGAGRYLLM DATA SEQUENCE HLFNYDGKTI TVAVDVTNVY IMGYLADTTS YFFNEPAAEL ASQYVFRDAR DATA SEQUENCE RKITLPYSGN YERLQIAAGK PREKIPIGLP ALDSAISTLL HYDSTAAAGA DATA SEQUENCE LLVLIQTTAE AARFKYIEQQ IQERAYRDEV PSLATISLEN SWSGLSKQIQ DATA SEQUENCE LAQGNNGIFR TPIVLVDNKG NRVQITNVTS KVVTSNIQLL LNTRNI 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.446 176.300 0.243 0.000 2.045 1 D CA 0.000 54.140 54.000 0.234 0.000 0.868 1 D CB 0.000 41.054 40.800 0.424 0.000 0.688 2 V N -1.388 118.675 119.914 0.248 0.000 2.850 2 V HA 0.986 5.106 4.120 -0.000 0.000 0.315 2 V C -0.065 176.260 176.094 0.384 0.000 1.064 2 V CA -0.416 62.057 62.300 0.288 0.000 0.979 2 V CB 2.004 33.983 31.823 0.260 0.000 1.039 2 V HN 0.485 nan 8.190 nan 0.000 0.452 3 S N 1.818 117.755 115.700 0.394 0.000 2.549 3 S HA 0.834 5.304 4.470 -0.000 0.000 0.280 3 S C -1.350 173.430 174.600 0.301 0.000 1.109 3 S CA -0.312 58.122 58.200 0.390 0.000 0.905 3 S CB 1.733 65.159 63.200 0.376 0.000 1.081 3 S HN 0.934 nan 8.310 nan 0.000 0.477 4 F N 2.188 122.110 119.950 -0.047 0.000 2.581 4 F HA 0.586 5.112 4.527 -0.000 0.000 0.311 4 F C -1.092 174.710 175.800 0.003 0.000 1.113 4 F CA -0.866 56.987 58.000 -0.245 0.000 0.935 4 F CB 1.355 39.759 39.000 -0.994 0.000 1.232 4 F HN 0.507 nan 8.300 nan 0.000 0.445 5 R N 6.620 126.822 120.500 -0.496 0.000 2.393 5 R HA 0.398 4.738 4.340 -0.000 0.000 0.315 5 R C 0.150 175.996 176.300 -0.757 0.000 0.952 5 R CA -0.858 54.985 56.100 -0.429 0.000 0.842 5 R CB 1.725 31.834 30.300 -0.318 0.000 1.163 5 R HN 0.612 nan 8.270 nan 0.000 0.450 6 L N 0.973 121.882 121.223 -0.524 0.000 2.376 6 L HA 0.042 4.382 4.340 -0.000 0.000 0.219 6 L C 0.781 177.665 176.870 0.025 0.000 1.133 6 L CA 1.212 55.845 54.840 -0.346 0.000 0.816 6 L CB -0.394 41.500 42.059 -0.275 0.000 0.933 6 L HN 0.498 nan 8.230 nan 0.000 0.449 7 S N -0.298 115.413 115.700 0.018 0.000 2.455 7 S HA 0.402 4.871 4.470 -0.000 0.000 0.278 7 S C 1.148 175.741 174.600 -0.013 0.000 1.216 7 S CA 0.457 58.691 58.200 0.057 0.000 1.055 7 S CB 0.362 63.579 63.200 0.028 0.000 0.939 7 S HN 0.645 nan 8.310 nan 0.000 0.494 8 G N 3.101 111.907 108.800 0.009 0.000 2.143 8 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.248 8 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.248 8 G C 0.195 175.132 174.900 0.062 0.000 0.991 8 G CA -0.026 45.088 45.100 0.022 0.000 0.689 8 G HN 1.195 nan 8.290 nan 0.000 0.522 9 A N 0.234 123.095 122.820 0.068 0.000 2.388 9 A HA 0.621 4.940 4.320 -0.000 0.000 0.257 9 A C 0.483 178.188 177.584 0.202 0.000 1.095 9 A CA 0.775 52.889 52.037 0.128 0.000 0.791 9 A CB 0.498 19.543 19.000 0.075 0.000 1.029 9 A HN 1.031 nan 8.150 nan 0.000 0.489 10 D N 1.043 121.578 120.400 0.224 0.000 2.744 10 D HA 0.442 5.082 4.640 -0.000 0.000 0.304 10 D C -2.708 173.687 176.300 0.157 0.000 1.179 10 D CA -1.514 52.598 54.000 0.185 0.000 1.024 10 D CB -0.093 40.844 40.800 0.228 0.000 1.453 10 D HN 0.094 nan 8.370 nan 0.000 0.529 11 P HA -0.065 nan 4.420 nan 0.000 0.218 11 P C 1.352 178.758 177.300 0.177 0.000 1.148 11 P CA 1.864 65.034 63.100 0.117 0.000 0.822 11 P CB 0.127 31.866 31.700 0.065 0.000 0.784 12 R N -0.386 120.207 120.500 0.154 0.000 2.140 12 R HA 0.011 4.351 4.340 -0.000 0.000 0.213 12 R C 2.028 178.420 176.300 0.153 0.000 1.059 12 R CA 1.612 57.789 56.100 0.129 0.000 1.000 12 R CB -1.043 29.317 30.300 0.099 0.000 0.910 12 R HN 0.120 nan 8.270 nan 0.000 0.455 13 S N -0.014 115.818 115.700 0.219 0.000 2.402 13 S HA -0.207 4.263 4.470 -0.000 0.000 0.229 13 S C 1.906 176.698 174.600 0.320 0.000 1.021 13 S CA 0.689 59.055 58.200 0.276 0.000 0.974 13 S CB -0.703 62.693 63.200 0.328 0.000 0.800 13 S HN 0.531 nan 8.310 nan 0.000 0.484 14 Y N 3.082 123.498 120.300 0.194 0.000 2.114 14 Y HA 0.073 4.623 4.550 -0.000 0.000 0.284 14 Y C 2.570 178.436 175.900 -0.058 0.000 1.143 14 Y CA 1.208 59.253 58.100 -0.092 0.000 1.135 14 Y CB -1.163 37.280 38.460 -0.028 0.000 0.980 14 Y HN 0.257 nan 8.280 nan 0.000 0.499 15 G N 0.306 109.025 108.800 -0.135 0.000 2.469 15 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.220 15 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.220 15 G C 1.645 176.432 174.900 -0.189 0.000 1.136 15 G CA 1.345 46.321 45.100 -0.206 0.000 0.759 15 G HN 0.468 nan 8.290 nan 0.000 0.562 16 M N -0.572 118.989 119.600 -0.065 0.000 2.175 16 M HA 0.059 4.539 4.480 -0.000 0.000 0.264 16 M C 2.326 178.616 176.300 -0.015 0.000 1.063 16 M CA 1.101 56.393 55.300 -0.013 0.000 1.119 16 M CB -0.323 32.319 32.600 0.071 0.000 1.377 16 M HN 0.328 nan 8.290 nan 0.000 0.415 17 F N 1.478 121.296 119.950 -0.220 0.000 2.146 17 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 17 F C 1.945 177.559 175.800 -0.310 0.000 1.096 17 F CA 1.268 59.120 58.000 -0.247 0.000 1.275 17 F CB -0.321 38.407 39.000 -0.452 0.000 1.008 17 F HN -0.049 nan 8.300 nan 0.000 0.480 18 I N 1.181 121.246 120.570 -0.841 0.000 2.315 18 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 18 I C 2.447 178.276 176.117 -0.480 0.000 1.117 18 I CA 1.263 62.047 61.300 -0.860 0.000 1.404 18 I CB -1.365 36.160 38.000 -0.792 0.000 1.071 18 I HN 0.286 nan 8.210 nan 0.000 0.419 19 K N 1.071 121.281 120.400 -0.317 0.000 2.009 19 K HA -0.230 4.090 4.320 -0.000 0.000 0.210 19 K C 1.588 178.103 176.600 -0.142 0.000 1.049 19 K CA 1.986 58.164 56.287 -0.181 0.000 0.929 19 K CB -0.014 32.418 32.500 -0.113 0.000 0.714 19 K HN 0.190 nan 8.250 nan 0.000 0.440 20 D N 1.000 121.328 120.400 -0.120 0.000 2.144 20 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 20 D C 1.858 178.106 176.300 -0.086 0.000 0.984 20 D CA 0.661 54.630 54.000 -0.053 0.000 0.834 20 D CB -0.230 40.587 40.800 0.029 0.000 0.955 20 D HN 0.169 nan 8.370 nan 0.000 0.465 21 L N 1.166 122.256 121.223 -0.222 0.000 2.017 21 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 21 L C 2.130 178.910 176.870 -0.151 0.000 1.073 21 L CA 1.701 56.407 54.840 -0.222 0.000 0.745 21 L CB -0.378 41.398 42.059 -0.472 0.000 0.894 21 L HN -0.161 nan 8.230 nan 0.000 0.432 22 R N -0.280 120.113 120.500 -0.178 0.000 2.091 22 R HA -0.161 4.179 4.340 -0.000 0.000 0.238 22 R C 2.035 178.304 176.300 -0.052 0.000 1.136 22 R CA 2.011 58.036 56.100 -0.126 0.000 0.959 22 R CB -0.611 29.601 30.300 -0.146 0.000 0.856 22 R HN 0.588 nan 8.270 nan 0.000 0.437 23 N N -0.159 118.522 118.700 -0.032 0.000 2.512 23 N HA -0.057 4.683 4.740 -0.000 0.000 0.183 23 N C 1.177 176.723 175.510 0.061 0.000 1.073 23 N CA 0.411 53.483 53.050 0.036 0.000 0.911 23 N CB 0.167 38.672 38.487 0.029 0.000 0.964 23 N HN 0.223 nan 8.380 nan 0.000 0.447 24 A N 0.431 123.271 122.820 0.035 0.000 2.218 24 A HA 0.157 4.477 4.320 -0.000 0.000 0.209 24 A C 0.526 178.144 177.584 0.057 0.000 1.168 24 A CA 0.085 52.150 52.037 0.047 0.000 0.804 24 A CB 0.075 19.100 19.000 0.042 0.000 0.834 24 A HN 0.116 nan 8.150 nan 0.000 0.482 25 L N 2.200 123.465 121.223 0.069 0.000 2.264 25 L HA 0.337 4.677 4.340 -0.000 0.000 0.289 25 L C -2.209 174.764 176.870 0.171 0.000 1.044 25 L CA -2.073 52.817 54.840 0.084 0.000 0.807 25 L CB 1.276 43.370 42.059 0.057 0.000 1.192 25 L HN 0.102 nan 8.230 nan 0.000 0.425 26 P HA 0.269 nan 4.420 nan 0.000 0.275 26 P C -1.165 176.278 177.300 0.239 0.000 1.228 26 P CA -0.073 63.100 63.100 0.122 0.000 0.786 26 P CB 0.906 32.614 31.700 0.015 0.000 0.927 27 F N -0.258 119.681 119.950 -0.019 0.000 2.645 27 F HA 0.620 5.147 4.527 -0.000 0.000 0.310 27 F C 0.784 176.569 175.800 -0.024 0.000 1.102 27 F CA -1.279 56.709 58.000 -0.021 0.000 0.952 27 F CB 1.282 40.273 39.000 -0.015 0.000 1.326 27 F HN 0.108 nan 8.300 nan 0.000 0.456 28 R N -0.090 120.452 120.500 0.070 0.000 2.119 28 R HA 0.302 4.642 4.340 -0.000 0.000 0.202 28 R C -0.352 175.974 176.300 0.044 0.000 1.114 28 R CA 0.422 56.494 56.100 -0.046 0.000 1.089 28 R CB 0.364 30.651 30.300 -0.023 0.000 1.000 28 R HN 0.853 nan 8.270 nan 0.000 0.487 29 E N -0.042 120.251 120.200 0.155 0.000 2.281 29 E HA 0.335 4.685 4.350 -0.000 0.000 0.257 29 E C -1.030 175.715 176.600 0.242 0.000 0.971 29 E CA -0.664 55.824 56.400 0.147 0.000 0.839 29 E CB 1.817 31.547 29.700 0.049 0.000 1.238 29 E HN -0.166 nan 8.360 nan 0.000 0.412 30 K N 0.715 121.193 120.400 0.130 0.000 2.345 30 K HA 0.454 4.774 4.320 -0.000 0.000 0.255 30 K C -1.379 175.213 176.600 -0.013 0.000 0.934 30 K CA -0.666 55.651 56.287 0.051 0.000 0.801 30 K CB 2.118 34.651 32.500 0.056 0.000 1.137 30 K HN 0.153 nan 8.250 nan 0.000 0.424 31 V N 4.355 124.248 119.914 -0.034 0.000 2.370 31 V HA 0.125 4.245 4.120 -0.000 0.000 0.279 31 V C -0.405 175.696 176.094 0.012 0.000 1.029 31 V CA -0.478 61.767 62.300 -0.092 0.000 0.870 31 V CB 0.300 32.090 31.823 -0.055 0.000 0.984 31 V HN 0.770 nan 8.190 nan 0.000 0.451 32 Y N 4.308 124.615 120.300 0.011 0.000 3.396 32 Y HA -0.285 4.264 4.550 -0.000 0.000 0.214 32 Y C 1.389 177.295 175.900 0.008 0.000 1.203 32 Y CA 0.994 59.104 58.100 0.017 0.000 1.401 32 Y CB -1.938 36.542 38.460 0.032 0.000 1.409 32 Y HN 1.036 nan 8.280 nan 0.000 0.594 33 N N -1.317 117.440 118.700 0.095 0.000 2.878 33 N HA -0.223 4.517 4.740 -0.000 0.000 0.247 33 N C -0.654 174.858 175.510 0.003 0.000 1.021 33 N CA 1.306 54.386 53.050 0.049 0.000 0.873 33 N CB -1.089 37.435 38.487 0.061 0.000 1.128 33 N HN 0.630 nan 8.380 nan 0.000 0.571 34 I N 0.607 121.174 120.570 -0.005 0.000 2.377 34 I HA 0.360 4.530 4.170 -0.000 0.000 0.293 34 I C -2.037 173.984 176.117 -0.159 0.000 0.987 34 I CA -2.185 59.074 61.300 -0.069 0.000 1.185 34 I CB 1.581 39.574 38.000 -0.011 0.000 1.341 34 I HN -0.125 nan 8.210 nan 0.000 0.455 35 P HA -0.038 nan 4.420 nan 0.000 0.260 35 P C -0.780 176.376 177.300 -0.240 0.000 1.185 35 P CA -0.050 62.688 63.100 -0.602 0.000 0.763 35 P CB 0.331 31.389 31.700 -1.071 0.000 0.776 36 L N 5.759 126.932 121.223 -0.083 0.000 2.264 36 L HA 0.276 4.616 4.340 -0.000 0.000 0.289 36 L C -0.552 176.349 176.870 0.051 0.000 1.044 36 L CA -0.233 54.597 54.840 -0.017 0.000 0.807 36 L CB 0.106 42.166 42.059 0.001 0.000 1.192 36 L HN 0.213 nan 8.230 nan 0.000 0.425 37 L N 5.186 126.424 121.223 0.025 0.000 2.452 37 L HA 0.198 4.537 4.340 -0.000 0.000 0.267 37 L C 0.108 177.002 176.870 0.039 0.000 1.188 37 L CA -0.400 54.478 54.840 0.064 0.000 0.821 37 L CB 0.427 42.529 42.059 0.072 0.000 1.102 37 L HN 0.561 nan 8.230 nan 0.000 0.470 38 L N 3.015 124.264 121.223 0.043 0.000 2.461 38 L HA 0.068 4.408 4.340 -0.000 0.000 0.272 38 L C -1.360 175.501 176.870 -0.014 0.000 1.197 38 L CA -1.385 53.461 54.840 0.011 0.000 0.836 38 L CB 0.134 42.192 42.059 -0.002 0.000 1.105 38 L HN 0.446 nan 8.230 nan 0.000 0.477 39 P HA -0.103 nan 4.420 nan 0.000 0.215 39 P C -0.254 177.022 177.300 -0.041 0.000 1.157 39 P CA 0.988 64.066 63.100 -0.036 0.000 0.868 39 P CB 0.248 31.926 31.700 -0.036 0.000 0.788 40 S N -3.161 112.511 115.700 -0.047 0.000 2.547 40 S HA 0.573 5.043 4.470 -0.000 0.000 0.270 40 S C -1.124 173.429 174.600 -0.078 0.000 1.150 40 S CA -0.848 57.314 58.200 -0.065 0.000 0.850 40 S CB 1.561 64.726 63.200 -0.059 0.000 1.118 40 S HN -0.193 nan 8.310 nan 0.000 0.461 41 V N 1.164 121.009 119.914 -0.116 0.000 2.914 41 V HA 0.864 4.984 4.120 -0.000 0.000 0.314 41 V C -0.408 175.578 176.094 -0.180 0.000 1.084 41 V CA -0.580 61.637 62.300 -0.139 0.000 0.963 41 V CB 2.276 34.000 31.823 -0.164 0.000 1.025 41 V HN 1.073 nan 8.190 nan 0.000 0.432 42 S N 0.821 116.417 115.700 -0.173 0.000 2.548 42 S HA 0.950 5.420 4.470 -0.000 0.000 0.286 42 S C 0.111 174.568 174.600 -0.239 0.000 1.098 42 S CA 0.043 58.127 58.200 -0.193 0.000 0.930 42 S CB 1.764 64.900 63.200 -0.108 0.000 1.070 42 S HN 1.800 nan 8.310 nan 0.000 0.480 43 G N 1.155 109.732 108.800 -0.373 0.000 2.548 43 G HA2 0.185 4.145 3.960 -0.000 0.000 0.208 43 G HA3 0.185 4.145 3.960 -0.000 0.000 0.208 43 G C 0.570 175.071 174.900 -0.666 0.000 1.308 43 G CA -0.053 44.791 45.100 -0.425 0.000 0.924 43 G HN 1.307 nan 8.290 nan 0.000 0.540 44 A N -0.287 122.351 122.820 -0.303 0.000 2.168 44 A HA 0.422 4.742 4.320 -0.000 0.000 0.215 44 A C 2.652 180.205 177.584 -0.051 0.000 1.152 44 A CA 2.071 54.081 52.037 -0.046 0.000 0.716 44 A CB -0.756 18.342 19.000 0.164 0.000 0.794 44 A HN 2.307 nan 8.150 nan 0.000 0.465 45 G N -0.362 108.356 108.800 -0.137 0.000 2.498 45 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.219 45 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.219 45 G C 1.544 176.314 174.900 -0.217 0.000 1.119 45 G CA 0.784 45.810 45.100 -0.124 0.000 0.766 45 G HN 0.558 nan 8.290 nan 0.000 0.552 46 R N -0.887 119.354 120.500 -0.431 0.000 2.285 46 R HA 0.033 4.373 4.340 -0.000 0.000 0.213 46 R C -0.413 175.409 176.300 -0.797 0.000 1.068 46 R CA 0.301 55.998 56.100 -0.671 0.000 1.004 46 R CB -0.078 29.652 30.300 -0.950 0.000 0.873 46 R HN 0.377 nan 8.270 nan 0.000 0.467 47 Y N -0.132 120.143 120.300 -0.042 0.000 2.376 47 Y HA 0.300 4.850 4.550 -0.000 0.000 0.340 47 Y C -0.467 175.437 175.900 0.007 0.000 0.965 47 Y CA -1.439 56.658 58.100 -0.006 0.000 1.078 47 Y CB 1.549 39.999 38.460 -0.017 0.000 1.193 47 Y HN -0.143 nan 8.280 nan 0.000 0.452 48 L N 4.199 125.520 121.223 0.163 0.000 2.307 48 L HA 0.600 4.940 4.340 -0.000 0.000 0.282 48 L C -1.513 175.427 176.870 0.116 0.000 1.051 48 L CA -0.593 54.316 54.840 0.116 0.000 0.804 48 L CB 0.676 42.789 42.059 0.090 0.000 1.197 48 L HN 0.487 nan 8.230 nan 0.000 0.431 49 L N 6.010 127.283 121.223 0.083 0.000 2.282 49 L HA 0.534 4.874 4.340 -0.000 0.000 0.288 49 L C -0.240 176.581 176.870 -0.082 0.000 1.033 49 L CA 0.052 54.899 54.840 0.010 0.000 0.807 49 L CB 1.369 43.434 42.059 0.010 0.000 1.209 49 L HN 0.654 nan 8.230 nan 0.000 0.423 50 M N 3.689 123.238 119.600 -0.086 0.000 2.268 50 M HA 0.418 4.898 4.480 -0.000 0.000 0.344 50 M C -0.819 175.355 176.300 -0.210 0.000 1.106 50 M CA -0.538 54.749 55.300 -0.022 0.000 1.010 50 M CB 1.475 34.171 32.600 0.160 0.000 1.649 50 M HN 0.381 nan 8.290 nan 0.000 0.443 51 H N 3.672 122.826 119.070 0.140 0.000 2.541 51 H HA 0.455 5.010 4.556 -0.000 0.000 0.316 51 H C -1.225 174.084 175.328 -0.031 0.000 1.043 51 H CA -0.680 55.371 56.048 0.006 0.000 1.232 51 H CB 1.559 31.374 29.762 0.089 0.000 1.406 51 H HN 0.343 nan 8.280 nan 0.000 0.469 52 L N 4.245 125.385 121.223 -0.138 0.000 2.322 52 L HA 0.356 4.696 4.340 -0.000 0.000 0.281 52 L C -0.743 175.955 176.870 -0.288 0.000 1.014 52 L CA -0.541 54.241 54.840 -0.097 0.000 0.815 52 L CB 0.748 42.761 42.059 -0.077 0.000 1.247 52 L HN 0.395 nan 8.230 nan 0.000 0.421 53 F N 3.194 123.081 119.950 -0.105 0.000 2.482 53 F HA 0.443 4.969 4.527 -0.000 0.000 0.331 53 F C 0.637 176.338 175.800 -0.165 0.000 1.115 53 F CA -1.002 56.932 58.000 -0.111 0.000 0.955 53 F CB 1.165 40.105 39.000 -0.100 0.000 1.136 53 F HN 0.570 nan 8.300 nan 0.000 0.452 54 N N 1.343 120.034 118.700 -0.015 0.000 2.374 54 N HA 0.042 4.781 4.740 -0.000 0.000 0.284 54 N C 0.835 176.328 175.510 -0.029 0.000 1.280 54 N CA -0.317 52.656 53.050 -0.128 0.000 0.963 54 N CB -0.045 38.344 38.487 -0.163 0.000 1.141 54 N HN 0.402 nan 8.380 nan 0.000 0.565 55 Y N -0.368 119.912 120.300 -0.032 0.000 2.102 55 Y HA -0.180 4.370 4.550 -0.000 0.000 0.280 55 Y C 1.570 177.460 175.900 -0.016 0.000 1.178 55 Y CA 1.693 59.774 58.100 -0.032 0.000 1.146 55 Y CB -0.805 37.643 38.460 -0.021 0.000 0.968 55 Y HN 0.513 nan 8.280 nan 0.000 0.504 56 D N -1.716 118.782 120.400 0.163 0.000 2.347 56 D HA 0.086 4.725 4.640 -0.000 0.000 0.215 56 D C 1.973 178.322 176.300 0.081 0.000 0.976 56 D CA 1.250 55.309 54.000 0.098 0.000 0.884 56 D CB -0.157 40.687 40.800 0.074 0.000 0.915 56 D HN 0.488 nan 8.370 nan 0.000 0.526 57 G N 0.297 109.157 108.800 0.099 0.000 2.176 57 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.232 57 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.232 57 G C 0.348 175.354 174.900 0.176 0.000 0.986 57 G CA -0.296 44.895 45.100 0.153 0.000 0.643 57 G HN 0.106 nan 8.290 nan 0.000 0.522 58 K N 0.556 121.001 120.400 0.075 0.000 2.168 58 K HA 0.658 4.978 4.320 -0.000 0.000 0.258 58 K C 0.217 176.769 176.600 -0.079 0.000 1.010 58 K CA 0.163 56.454 56.287 0.006 0.000 0.929 58 K CB 1.284 33.764 32.500 -0.033 0.000 0.998 58 K HN 0.227 nan 8.250 nan 0.000 0.479 59 T N 0.543 114.984 114.554 -0.188 0.000 2.906 59 T HA 0.756 5.106 4.350 -0.000 0.000 0.295 59 T C -0.957 173.581 174.700 -0.271 0.000 1.075 59 T CA -0.886 60.972 62.100 -0.402 0.000 1.005 59 T CB 0.717 69.112 68.868 -0.788 0.000 1.136 59 T HN 0.525 nan 8.240 nan 0.000 0.498 60 I N -0.117 120.290 120.570 -0.272 0.000 2.730 60 I HA 0.689 4.859 4.170 -0.000 0.000 0.298 60 I C -0.698 175.328 176.117 -0.153 0.000 1.089 60 I CA -0.863 60.335 61.300 -0.171 0.000 1.041 60 I CB 2.540 40.457 38.000 -0.139 0.000 1.235 60 I HN 0.394 nan 8.210 nan 0.000 0.423 61 T N 4.284 118.770 114.554 -0.114 0.000 2.771 61 T HA 0.553 4.903 4.350 -0.000 0.000 0.281 61 T C -0.211 174.507 174.700 0.030 0.000 0.982 61 T CA -0.414 61.646 62.100 -0.067 0.000 0.978 61 T CB 1.688 70.567 68.868 0.019 0.000 0.930 61 T HN 0.401 nan 8.240 nan 0.000 0.447 62 V N 2.593 122.558 119.914 0.086 0.000 2.547 62 V HA 0.773 4.892 4.120 -0.000 0.000 0.299 62 V C 0.173 176.415 176.094 0.246 0.000 1.040 62 V CA -0.983 61.429 62.300 0.187 0.000 0.913 62 V CB 1.639 33.526 31.823 0.106 0.000 0.992 62 V HN 1.046 nan 8.190 nan 0.000 0.449 63 A N 4.424 127.419 122.820 0.292 0.000 2.304 63 A HA 0.825 5.145 4.320 -0.000 0.000 0.323 63 A C -0.797 176.922 177.584 0.225 0.000 1.195 63 A CA -0.459 51.692 52.037 0.189 0.000 0.826 63 A CB 1.178 20.180 19.000 0.002 0.000 1.184 63 A HN 0.655 nan 8.150 nan 0.000 0.496 64 V N 2.646 122.703 119.914 0.238 0.000 2.604 64 V HA 0.282 4.402 4.120 -0.000 0.000 0.305 64 V C -0.559 175.718 176.094 0.305 0.000 1.043 64 V CA -0.772 61.674 62.300 0.243 0.000 0.888 64 V CB 1.931 33.843 31.823 0.149 0.000 0.995 64 V HN 0.961 nan 8.190 nan 0.000 0.429 65 D N 2.926 123.521 120.400 0.324 0.000 2.343 65 D HA 0.112 4.752 4.640 -0.000 0.000 0.255 65 D C 1.044 177.404 176.300 0.099 0.000 1.187 65 D CA -0.151 53.972 54.000 0.205 0.000 0.875 65 D CB 2.029 42.976 40.800 0.244 0.000 1.136 65 D HN 0.430 nan 8.370 nan 0.000 0.469 66 V N 2.022 121.936 119.914 -0.001 0.000 3.305 66 V HA -0.089 4.031 4.120 -0.000 0.000 0.269 66 V C 1.760 177.873 176.094 0.032 0.000 1.157 66 V CA 1.750 64.059 62.300 0.015 0.000 1.157 66 V CB -1.213 30.599 31.823 -0.017 0.000 0.772 66 V HN 0.678 nan 8.190 nan 0.000 0.498 67 T N -1.064 113.502 114.554 0.019 0.000 3.043 67 T HA 0.024 4.374 4.350 -0.000 0.000 0.263 67 T C 1.226 175.995 174.700 0.116 0.000 1.094 67 T CA 1.067 63.189 62.100 0.037 0.000 1.127 67 T CB -0.394 68.468 68.868 -0.010 0.000 0.905 67 T HN 0.705 nan 8.240 nan 0.000 0.490 68 N N -0.254 118.555 118.700 0.181 0.000 2.081 68 N HA 0.096 4.836 4.740 -0.000 0.000 0.230 68 N C 0.312 176.013 175.510 0.318 0.000 1.351 68 N CA 0.264 53.521 53.050 0.344 0.000 0.840 68 N CB 0.127 38.789 38.487 0.291 0.000 1.189 68 N HN 0.306 nan 8.380 nan 0.000 0.503 69 V N -0.452 119.566 119.914 0.173 0.000 4.654 69 V HA -0.291 3.829 4.120 -0.000 0.000 0.261 69 V C -0.335 175.814 176.094 0.091 0.000 0.471 69 V CA 1.120 63.454 62.300 0.056 0.000 0.802 69 V CB -3.100 28.642 31.823 -0.136 0.000 0.768 69 V HN 0.544 nan 8.190 nan 0.000 1.286 70 Y N 0.615 120.955 120.300 0.066 0.000 2.327 70 Y HA 0.606 5.156 4.550 -0.000 0.000 0.336 70 Y C 0.682 176.664 175.900 0.137 0.000 1.035 70 Y CA -0.869 57.274 58.100 0.072 0.000 1.165 70 Y CB 0.916 39.432 38.460 0.092 0.000 1.181 70 Y HN 0.323 nan 8.280 nan 0.000 0.494 71 I N 7.627 128.172 120.570 -0.042 0.000 2.452 71 I HA -0.060 4.110 4.170 -0.000 0.000 0.287 71 I C 0.600 176.978 176.117 0.435 0.000 1.079 71 I CA 0.139 61.538 61.300 0.164 0.000 1.387 71 I CB 0.867 38.923 38.000 0.093 0.000 1.404 71 I HN 0.784 nan 8.210 nan 0.000 0.522 72 M N 4.403 124.307 119.600 0.506 0.000 2.615 72 M HA 0.322 4.802 4.480 -0.000 0.000 0.262 72 M C 0.780 177.322 176.300 0.403 0.000 1.198 72 M CA 0.278 55.950 55.300 0.621 0.000 1.165 72 M CB 0.116 32.999 32.600 0.472 0.000 1.310 72 M HN 0.720 nan 8.290 nan 0.000 0.494 73 G N -0.156 108.719 108.800 0.125 0.000 2.342 73 G HA2 0.483 4.442 3.960 -0.000 0.000 0.297 73 G HA3 0.483 4.442 3.960 -0.000 0.000 0.297 73 G C -2.258 172.637 174.900 -0.009 0.000 1.313 73 G CA -0.655 44.270 45.100 -0.291 0.000 0.830 73 G HN 0.245 nan 8.290 nan 0.000 0.506 74 Y N -2.073 118.050 120.300 -0.295 0.000 2.656 74 Y HA 0.831 5.381 4.550 -0.000 0.000 0.334 74 Y C -1.674 173.850 175.900 -0.626 0.000 1.179 74 Y CA -1.755 56.165 58.100 -0.300 0.000 1.050 74 Y CB 1.637 39.972 38.460 -0.208 0.000 1.308 74 Y HN 0.856 nan 8.280 nan 0.000 0.456 75 L N 2.414 123.186 121.223 -0.753 0.000 2.333 75 L HA 0.973 5.312 4.340 -0.000 0.000 0.280 75 L C -1.084 175.646 176.870 -0.233 0.000 1.004 75 L CA -0.802 53.584 54.840 -0.756 0.000 0.820 75 L CB 1.519 42.910 42.059 -1.114 0.000 1.247 75 L HN 1.004 nan 8.230 nan 0.000 0.416 76 A N 4.067 126.851 122.820 -0.060 0.000 2.375 76 A HA 0.604 4.924 4.320 -0.000 0.000 0.291 76 A C 0.126 177.698 177.584 -0.019 0.000 1.160 76 A CA 0.026 52.071 52.037 0.014 0.000 0.747 76 A CB 0.449 19.522 19.000 0.123 0.000 1.170 76 A HN 0.971 nan 8.150 nan 0.000 0.458 77 D N 1.114 121.475 120.400 -0.064 0.000 4.454 77 D HA -0.248 4.392 4.640 -0.000 0.000 0.140 77 D C 0.991 177.254 176.300 -0.062 0.000 0.720 77 D CA 3.061 57.029 54.000 -0.053 0.000 1.158 77 D CB -0.854 39.925 40.800 -0.035 0.000 0.598 77 D HN 0.956 nan 8.370 nan 0.000 0.553 78 T N -1.345 113.173 114.554 -0.060 0.000 3.132 78 T HA 0.412 4.762 4.350 -0.000 0.000 0.274 78 T C 0.206 174.830 174.700 -0.126 0.000 1.011 78 T CA 0.069 62.124 62.100 -0.075 0.000 0.899 78 T CB 0.675 69.514 68.868 -0.048 0.000 1.089 78 T HN 0.252 nan 8.240 nan 0.000 0.543 79 T N 2.944 117.394 114.554 -0.174 0.000 2.807 79 T HA 0.617 4.967 4.350 -0.000 0.000 0.279 79 T C -0.068 174.322 174.700 -0.517 0.000 0.993 79 T CA -0.709 61.180 62.100 -0.351 0.000 0.970 79 T CB 1.698 70.344 68.868 -0.371 0.000 0.950 79 T HN 0.417 nan 8.240 nan 0.000 0.441 80 S N 2.270 117.644 115.700 -0.544 0.000 2.617 80 S HA 0.717 5.187 4.470 -0.000 0.000 0.283 80 S C -1.293 172.764 174.600 -0.906 0.000 1.189 80 S CA -0.776 57.084 58.200 -0.568 0.000 1.036 80 S CB 0.511 63.669 63.200 -0.069 0.000 1.014 80 S HN 0.595 nan 8.310 nan 0.000 0.522 81 Y N 0.445 120.255 120.300 -0.818 0.000 2.373 81 Y HA 0.661 5.211 4.550 -0.000 0.000 0.336 81 Y C -0.830 174.551 175.900 -0.865 0.000 0.979 81 Y CA -1.025 56.609 58.100 -0.777 0.000 1.080 81 Y CB 1.381 39.174 38.460 -1.111 0.000 1.190 81 Y HN 0.680 nan 8.280 nan 0.000 0.446 82 F N 1.929 121.751 119.950 -0.213 0.000 2.563 82 F HA 0.563 5.089 4.527 -0.000 0.000 0.316 82 F C -0.539 175.181 175.800 -0.133 0.000 1.076 82 F CA -1.219 56.694 58.000 -0.145 0.000 0.921 82 F CB 1.226 40.196 39.000 -0.050 0.000 1.209 82 F HN 0.251 nan 8.300 nan 0.000 0.462 83 F N 0.916 121.051 119.950 0.309 0.000 2.496 83 F HA 0.098 4.624 4.527 -0.000 0.000 0.344 83 F C 0.948 176.864 175.800 0.192 0.000 1.155 83 F CA -0.308 57.845 58.000 0.254 0.000 1.302 83 F CB 0.289 39.477 39.000 0.313 0.000 1.159 83 F HN 0.335 nan 8.300 nan 0.000 0.595 84 N N 2.707 121.625 118.700 0.363 0.000 2.807 84 N HA 0.135 4.875 4.740 -0.000 0.000 0.259 84 N C -1.256 174.375 175.510 0.201 0.000 1.149 84 N CA -0.113 53.061 53.050 0.207 0.000 1.042 84 N CB -0.479 38.084 38.487 0.126 0.000 1.367 84 N HN 0.674 nan 8.380 nan 0.000 0.516 85 E N 1.040 121.358 120.200 0.196 0.000 2.390 85 E HA 0.316 4.665 4.350 -0.000 0.000 0.280 85 E C -2.531 174.130 176.600 0.102 0.000 0.992 85 E CA -1.716 54.766 56.400 0.137 0.000 0.790 85 E CB 0.867 30.652 29.700 0.142 0.000 1.248 85 E HN -0.052 nan 8.360 nan 0.000 0.447 86 P HA -0.260 nan 4.420 nan 0.000 0.216 86 P C 1.229 178.558 177.300 0.048 0.000 1.157 86 P CA 2.729 65.852 63.100 0.037 0.000 0.880 86 P CB 0.046 31.759 31.700 0.022 0.000 0.791 87 A N -0.502 122.351 122.820 0.055 0.000 1.969 87 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 87 A C 2.290 179.958 177.584 0.141 0.000 1.169 87 A CA 1.783 53.871 52.037 0.085 0.000 0.635 87 A CB -1.445 17.574 19.000 0.031 0.000 0.810 87 A HN 0.200 nan 8.150 nan 0.000 0.445 88 A N -0.452 122.477 122.820 0.181 0.000 1.969 88 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 88 A C 1.965 179.558 177.584 0.015 0.000 1.169 88 A CA 1.987 54.177 52.037 0.256 0.000 0.635 88 A CB -0.347 18.911 19.000 0.430 0.000 0.810 88 A HN 0.451 nan 8.150 nan 0.000 0.445 89 E N -0.071 120.110 120.200 -0.032 0.000 2.047 89 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 89 E C 1.824 178.326 176.600 -0.164 0.000 0.987 89 E CA 1.134 57.440 56.400 -0.158 0.000 0.799 89 E CB -0.494 29.158 29.700 -0.081 0.000 0.752 89 E HN 0.411 nan 8.360 nan 0.000 0.449 90 L N 0.524 121.727 121.223 -0.034 0.000 2.012 90 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 90 L C 2.200 179.117 176.870 0.078 0.000 1.073 90 L CA 2.530 57.402 54.840 0.054 0.000 0.748 90 L CB -1.089 41.067 42.059 0.162 0.000 0.891 90 L HN 0.149 nan 8.230 nan 0.000 0.431 91 A N -0.805 122.024 122.820 0.015 0.000 1.940 91 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 91 A C 2.441 179.812 177.584 -0.356 0.000 1.176 91 A CA 2.028 53.908 52.037 -0.263 0.000 0.631 91 A CB -1.234 17.569 19.000 -0.328 0.000 0.814 91 A HN 0.713 nan 8.150 nan 0.000 0.446 92 S N -0.655 114.678 115.700 -0.610 0.000 2.500 92 S HA -0.185 4.285 4.470 -0.000 0.000 0.239 92 S C 1.633 175.956 174.600 -0.462 0.000 0.989 92 S CA 1.310 58.982 58.200 -0.880 0.000 0.951 92 S CB -0.437 62.022 63.200 -1.235 0.000 0.759 92 S HN 0.707 nan 8.310 nan 0.000 0.523 93 Q N -0.948 118.599 119.800 -0.421 0.000 2.389 93 Q HA 0.096 4.436 4.340 -0.000 0.000 0.204 93 Q C 0.847 176.471 176.000 -0.627 0.000 0.944 93 Q CA 0.992 56.471 55.803 -0.541 0.000 0.908 93 Q CB -0.054 28.239 28.738 -0.743 0.000 1.002 93 Q HN 0.815 nan 8.270 nan 0.000 0.493 94 Y N -1.207 119.009 120.300 -0.140 0.000 2.535 94 Y HA 0.122 4.672 4.550 -0.000 0.000 0.264 94 Y C 0.809 176.628 175.900 -0.134 0.000 1.087 94 Y CA -0.518 57.537 58.100 -0.074 0.000 1.285 94 Y CB 0.739 39.233 38.460 0.057 0.000 1.200 94 Y HN -0.123 nan 8.280 nan 0.000 0.514 95 V N -4.188 115.638 119.914 -0.147 0.000 2.881 95 V HA 0.457 4.577 4.120 -0.000 0.000 0.316 95 V C -0.202 175.765 176.094 -0.212 0.000 1.070 95 V CA -1.691 60.396 62.300 -0.356 0.000 0.976 95 V CB 1.134 32.429 31.823 -0.880 0.000 1.038 95 V HN 0.266 nan 8.190 nan 0.000 0.446 96 F N 0.268 120.277 119.950 0.099 0.000 3.027 96 F HA -0.154 4.372 4.527 -0.000 0.000 0.276 96 F C 1.463 177.288 175.800 0.042 0.000 0.967 96 F CA 0.804 58.847 58.000 0.073 0.000 0.929 96 F CB -1.957 37.093 39.000 0.084 0.000 0.873 96 F HN 0.721 nan 8.300 nan 0.000 0.787 97 R N 0.187 120.769 120.500 0.137 0.000 2.159 97 R HA -0.181 4.159 4.340 -0.000 0.000 0.237 97 R C 1.625 177.958 176.300 0.056 0.000 1.131 97 R CA 1.654 57.790 56.100 0.059 0.000 0.982 97 R CB -0.276 30.040 30.300 0.027 0.000 0.868 97 R HN 0.413 nan 8.270 nan 0.000 0.453 98 D N 0.388 120.839 120.400 0.085 0.000 2.363 98 D HA 0.035 4.675 4.640 -0.000 0.000 0.220 98 D C -0.094 176.226 176.300 0.034 0.000 0.994 98 D CA 0.128 54.163 54.000 0.058 0.000 0.890 98 D CB 0.165 41.012 40.800 0.079 0.000 0.906 98 D HN 0.189 nan 8.370 nan 0.000 0.530 99 A N 0.055 122.898 122.820 0.038 0.000 2.425 99 A HA 0.200 4.520 4.320 -0.000 0.000 0.249 99 A C 1.302 178.865 177.584 -0.035 0.000 1.084 99 A CA -0.251 51.777 52.037 -0.016 0.000 0.781 99 A CB 0.509 19.491 19.000 -0.030 0.000 1.019 99 A HN 0.165 nan 8.150 nan 0.000 0.490 100 R N 0.321 120.788 120.500 -0.055 0.000 2.115 100 R HA -0.036 4.304 4.340 -0.000 0.000 0.226 100 R C 0.681 176.934 176.300 -0.078 0.000 1.100 100 R CA 1.445 57.511 56.100 -0.056 0.000 0.980 100 R CB -0.020 30.249 30.300 -0.052 0.000 0.875 100 R HN 0.859 nan 8.270 nan 0.000 0.445 101 R N 0.101 120.531 120.500 -0.117 0.000 2.692 101 R HA 0.306 4.646 4.340 -0.000 0.000 0.269 101 R C -1.702 174.476 176.300 -0.202 0.000 1.030 101 R CA -0.868 55.146 56.100 -0.144 0.000 0.882 101 R CB 1.339 31.547 30.300 -0.153 0.000 1.250 101 R HN -0.193 nan 8.270 nan 0.000 0.465 102 K N 3.119 123.408 120.400 -0.185 0.000 2.413 102 K HA 0.441 4.761 4.320 -0.000 0.000 0.257 102 K C -1.248 175.215 176.600 -0.228 0.000 0.946 102 K CA -0.649 55.530 56.287 -0.180 0.000 0.823 102 K CB 1.350 33.807 32.500 -0.072 0.000 1.109 102 K HN 0.618 nan 8.250 nan 0.000 0.427 103 I N 2.818 123.172 120.570 -0.360 0.000 2.460 103 I HA 0.218 4.388 4.170 -0.000 0.000 0.298 103 I C -0.165 175.851 176.117 -0.168 0.000 0.989 103 I CA -0.756 60.350 61.300 -0.323 0.000 1.173 103 I CB 2.294 39.972 38.000 -0.536 0.000 1.338 103 I HN 0.563 nan 8.210 nan 0.000 0.456 104 T N 6.595 121.089 114.554 -0.099 0.000 2.795 104 T HA 0.491 4.840 4.350 -0.000 0.000 0.282 104 T C 0.007 174.676 174.700 -0.052 0.000 0.980 104 T CA -0.530 61.556 62.100 -0.023 0.000 1.012 104 T CB 0.764 69.627 68.868 -0.009 0.000 0.936 104 T HN 0.253 nan 8.240 nan 0.000 0.457 105 L N 5.458 126.646 121.223 -0.059 0.000 2.439 105 L HA 0.241 4.581 4.340 -0.000 0.000 0.269 105 L C -0.987 175.697 176.870 -0.311 0.000 1.179 105 L CA -1.761 52.967 54.840 -0.186 0.000 0.828 105 L CB 0.581 42.487 42.059 -0.256 0.000 1.106 105 L HN 0.455 nan 8.230 nan 0.000 0.467 106 P HA -0.031 nan 4.420 nan 0.000 0.252 106 P C -1.136 176.074 177.300 -0.150 0.000 1.265 106 P CA 0.698 63.670 63.100 -0.214 0.000 0.775 106 P CB -0.150 31.509 31.700 -0.069 0.000 1.128 107 Y N -2.419 118.016 120.300 0.226 0.000 2.581 107 Y HA 0.594 5.144 4.550 -0.000 0.000 0.345 107 Y C 0.591 176.669 175.900 0.298 0.000 1.036 107 Y CA -2.117 56.114 58.100 0.219 0.000 1.042 107 Y CB 0.041 38.622 38.460 0.203 0.000 1.289 107 Y HN -0.231 nan 8.280 nan 0.000 0.471 108 S N -0.429 115.511 115.700 0.401 0.000 2.626 108 S HA 0.488 4.958 4.470 -0.000 0.000 0.257 108 S C 0.911 175.586 174.600 0.125 0.000 1.288 108 S CA -0.119 58.257 58.200 0.294 0.000 0.980 108 S CB 0.668 63.966 63.200 0.163 0.000 0.975 108 S HN 1.333 nan 8.310 nan 0.000 0.577 109 G N -0.002 108.557 108.800 -0.403 0.000 3.434 109 G HA2 0.190 4.150 3.960 -0.000 0.000 0.258 109 G HA3 0.190 4.150 3.960 -0.000 0.000 0.258 109 G C 0.145 174.724 174.900 -0.536 0.000 1.128 109 G CA -0.490 43.881 45.100 -1.214 0.000 0.792 109 G HN 0.898 nan 8.290 nan 0.000 0.539 110 N N -1.572 117.021 118.700 -0.179 0.000 2.483 110 N HA 0.197 4.936 4.740 -0.000 0.000 0.269 110 N C 0.756 176.216 175.510 -0.084 0.000 1.209 110 N CA -0.691 52.279 53.050 -0.133 0.000 0.969 110 N CB 0.838 39.334 38.487 0.014 0.000 1.173 110 N HN -0.058 nan 8.380 nan 0.000 0.475 111 Y N -0.376 119.902 120.300 -0.037 0.000 2.165 111 Y HA -0.135 4.414 4.550 -0.000 0.000 0.286 111 Y C 2.128 178.009 175.900 -0.031 0.000 1.155 111 Y CA 1.248 59.323 58.100 -0.042 0.000 1.164 111 Y CB -0.368 38.081 38.460 -0.019 0.000 0.978 111 Y HN 0.626 nan 8.280 nan 0.000 0.513 112 E N -0.119 120.176 120.200 0.158 0.000 2.058 112 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 112 E C 2.349 178.984 176.600 0.059 0.000 0.997 112 E CA 0.908 57.361 56.400 0.089 0.000 0.801 112 E CB -0.130 29.616 29.700 0.077 0.000 0.746 112 E HN 0.297 nan 8.360 nan 0.000 0.450 113 R N 0.335 120.871 120.500 0.059 0.000 2.092 113 R HA -0.017 4.323 4.340 -0.000 0.000 0.231 113 R C 2.582 178.866 176.300 -0.026 0.000 1.119 113 R CA 0.553 56.687 56.100 0.057 0.000 0.970 113 R CB -0.775 29.591 30.300 0.111 0.000 0.864 113 R HN 0.253 nan 8.270 nan 0.000 0.440 114 L N 0.519 121.699 121.223 -0.072 0.000 2.156 114 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 114 L C 2.480 179.277 176.870 -0.121 0.000 1.095 114 L CA 1.169 55.889 54.840 -0.200 0.000 0.770 114 L CB -0.299 41.696 42.059 -0.108 0.000 0.914 114 L HN 0.202 nan 8.230 nan 0.000 0.439 115 Q N -0.044 119.736 119.800 -0.033 0.000 2.049 115 Q HA -0.149 4.191 4.340 -0.000 0.000 0.198 115 Q C 2.345 178.327 176.000 -0.030 0.000 0.971 115 Q CA 1.292 57.077 55.803 -0.030 0.000 0.833 115 Q CB -0.026 28.704 28.738 -0.014 0.000 0.896 115 Q HN 0.478 nan 8.270 nan 0.000 0.434 116 I N 0.761 121.323 120.570 -0.013 0.000 2.118 116 I HA -0.336 3.834 4.170 -0.000 0.000 0.241 116 I C 2.391 178.507 176.117 -0.001 0.000 1.070 116 I CA 1.260 62.563 61.300 0.005 0.000 1.327 116 I CB -0.403 37.616 38.000 0.031 0.000 1.034 116 I HN 0.190 nan 8.210 nan 0.000 0.405 117 A N 0.339 123.140 122.820 -0.031 0.000 1.972 117 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 117 A C 2.430 179.990 177.584 -0.041 0.000 1.169 117 A CA 1.712 53.735 52.037 -0.024 0.000 0.635 117 A CB -0.662 18.251 19.000 -0.145 0.000 0.810 117 A HN 0.467 nan 8.150 nan 0.000 0.446 118 A N -2.044 120.730 122.820 -0.077 0.000 2.067 118 A HA 0.377 4.696 4.320 -0.000 0.000 0.217 118 A C 2.045 179.611 177.584 -0.029 0.000 1.156 118 A CA 1.406 53.409 52.037 -0.056 0.000 0.683 118 A CB -0.785 18.174 19.000 -0.068 0.000 0.808 118 A HN 1.842 nan 8.150 nan 0.000 0.455 119 G N -1.449 107.338 108.800 -0.021 0.000 2.179 119 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 119 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 119 G C 0.131 175.021 174.900 -0.017 0.000 0.977 119 G CA 0.669 45.761 45.100 -0.012 0.000 0.641 119 G HN 0.603 nan 8.290 nan 0.000 0.533 120 K N 0.827 121.212 120.400 -0.025 0.000 2.468 120 K HA 0.469 4.789 4.320 -0.000 0.000 0.252 120 K C -2.691 173.888 176.600 -0.036 0.000 0.932 120 K CA -1.943 54.327 56.287 -0.029 0.000 0.794 120 K CB 3.318 35.799 32.500 -0.031 0.000 1.241 120 K HN 0.025 nan 8.250 nan 0.000 0.428 121 P HA 0.116 nan 4.420 nan 0.000 0.272 121 P C -0.020 177.238 177.300 -0.070 0.000 1.230 121 P CA -0.180 62.889 63.100 -0.052 0.000 0.788 121 P CB 0.931 32.603 31.700 -0.046 0.000 0.949 122 R N 0.807 121.243 120.500 -0.106 0.000 2.154 122 R HA -0.206 4.134 4.340 -0.000 0.000 0.248 122 R C 1.939 178.180 176.300 -0.100 0.000 1.155 122 R CA 2.039 58.061 56.100 -0.131 0.000 0.979 122 R CB -0.431 29.730 30.300 -0.231 0.000 0.869 122 R HN 0.556 nan 8.270 nan 0.000 0.452 123 E N -0.192 119.956 120.200 -0.086 0.000 2.333 123 E HA -0.143 4.207 4.350 -0.000 0.000 0.198 123 E C 0.949 177.519 176.600 -0.050 0.000 1.007 123 E CA 1.061 57.422 56.400 -0.065 0.000 0.845 123 E CB 0.128 29.795 29.700 -0.055 0.000 0.766 123 E HN 0.221 nan 8.360 nan 0.000 0.507 124 K N 0.058 120.430 120.400 -0.048 0.000 2.372 124 K HA 0.271 4.591 4.320 -0.000 0.000 0.200 124 K C -0.318 176.260 176.600 -0.038 0.000 1.022 124 K CA -0.055 56.209 56.287 -0.038 0.000 1.125 124 K CB 0.657 33.137 32.500 -0.032 0.000 0.855 124 K HN 0.066 nan 8.250 nan 0.000 0.524 125 I N 2.271 122.814 120.570 -0.045 0.000 2.355 125 I HA 0.237 4.407 4.170 -0.000 0.000 0.288 125 I C -2.505 173.586 176.117 -0.043 0.000 0.999 125 I CA -2.836 58.438 61.300 -0.042 0.000 1.163 125 I CB 1.540 39.513 38.000 -0.046 0.000 1.316 125 I HN -0.268 nan 8.210 nan 0.000 0.454 126 P HA 0.093 nan 4.420 nan 0.000 0.263 126 P C -0.674 176.601 177.300 -0.042 0.000 1.195 126 P CA 0.304 63.383 63.100 -0.037 0.000 0.762 126 P CB 0.249 31.932 31.700 -0.028 0.000 0.799 127 I N 0.405 120.946 120.570 -0.049 0.000 2.910 127 I HA 0.980 5.149 4.170 -0.000 0.000 0.310 127 I C 0.371 176.446 176.117 -0.070 0.000 1.043 127 I CA -0.893 60.374 61.300 -0.055 0.000 1.053 127 I CB 2.387 40.354 38.000 -0.054 0.000 1.242 127 I HN 0.513 nan 8.210 nan 0.000 0.452 128 G N 2.044 110.791 108.800 -0.087 0.000 2.343 128 G HA2 0.148 4.108 3.960 -0.000 0.000 0.289 128 G HA3 0.148 4.108 3.960 -0.000 0.000 0.289 128 G C -0.378 174.444 174.900 -0.129 0.000 1.295 128 G CA -0.762 44.264 45.100 -0.123 0.000 0.869 128 G HN 0.633 nan 8.290 nan 0.000 0.522 129 L N 0.416 121.549 121.223 -0.151 0.000 2.270 129 L HA 0.098 4.437 4.340 -0.000 0.000 0.210 129 L C -0.547 176.297 176.870 -0.044 0.000 1.104 129 L CA 0.701 55.480 54.840 -0.100 0.000 0.804 129 L CB -0.608 41.390 42.059 -0.102 0.000 0.937 129 L HN 0.313 nan 8.230 nan 0.000 0.450 130 P HA -0.107 nan 4.420 nan 0.000 0.216 130 P C 1.586 178.852 177.300 -0.055 0.000 1.153 130 P CA 1.464 64.585 63.100 0.035 0.000 0.844 130 P CB 0.093 31.860 31.700 0.112 0.000 0.787 131 A N -0.417 122.373 122.820 -0.050 0.000 1.933 131 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 131 A C 2.114 179.647 177.584 -0.084 0.000 1.175 131 A CA 1.449 53.450 52.037 -0.061 0.000 0.628 131 A CB -1.699 17.270 19.000 -0.052 0.000 0.814 131 A HN 0.151 nan 8.150 nan 0.000 0.444 132 L N 0.453 121.625 121.223 -0.085 0.000 2.083 132 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 132 L C 1.901 178.683 176.870 -0.148 0.000 1.083 132 L CA 2.765 57.556 54.840 -0.081 0.000 0.752 132 L CB -0.738 41.311 42.059 -0.017 0.000 0.899 132 L HN 0.546 nan 8.230 nan 0.000 0.433 133 D N -1.704 118.547 120.400 -0.249 0.000 2.117 133 D HA -0.233 4.407 4.640 -0.000 0.000 0.197 133 D C 2.304 178.447 176.300 -0.262 0.000 0.987 133 D CA 1.417 55.180 54.000 -0.395 0.000 0.829 133 D CB -0.074 40.217 40.800 -0.849 0.000 0.961 133 D HN 0.387 nan 8.370 nan 0.000 0.460 134 S N -0.952 114.634 115.700 -0.191 0.000 2.359 134 S HA -0.179 4.290 4.470 -0.000 0.000 0.224 134 S C 2.120 176.652 174.600 -0.113 0.000 1.035 134 S CA 1.611 59.740 58.200 -0.118 0.000 1.018 134 S CB -0.685 62.466 63.200 -0.082 0.000 0.876 134 S HN 0.409 nan 8.310 nan 0.000 0.448 135 A N 1.334 124.083 122.820 -0.119 0.000 1.883 135 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 135 A C 2.140 179.626 177.584 -0.164 0.000 1.186 135 A CA 1.665 53.626 52.037 -0.128 0.000 0.624 135 A CB -0.858 18.073 19.000 -0.115 0.000 0.822 135 A HN 0.635 nan 8.150 nan 0.000 0.444 136 I N -0.127 120.342 120.570 -0.168 0.000 2.179 136 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 136 I C 2.644 178.661 176.117 -0.168 0.000 1.088 136 I CA 1.536 62.725 61.300 -0.186 0.000 1.357 136 I CB -0.312 37.584 38.000 -0.173 0.000 1.051 136 I HN 0.223 nan 8.210 nan 0.000 0.409 137 S N 0.006 115.626 115.700 -0.134 0.000 2.399 137 S HA -0.168 4.302 4.470 -0.000 0.000 0.231 137 S C 2.035 176.596 174.600 -0.065 0.000 1.022 137 S CA 1.854 60.001 58.200 -0.088 0.000 0.983 137 S CB -0.387 62.779 63.200 -0.056 0.000 0.803 137 S HN 0.476 nan 8.310 nan 0.000 0.480 138 T N 2.679 117.183 114.554 -0.083 0.000 2.777 138 T HA 0.108 4.457 4.350 -0.000 0.000 0.266 138 T C 1.655 176.288 174.700 -0.111 0.000 1.040 138 T CA 0.803 62.860 62.100 -0.071 0.000 1.141 138 T CB -0.315 68.503 68.868 -0.084 0.000 0.868 138 T HN 0.283 nan 8.240 nan 0.000 0.444 139 L N 0.557 121.664 121.223 -0.195 0.000 2.291 139 L HA 0.090 4.430 4.340 -0.000 0.000 0.214 139 L C 2.155 178.911 176.870 -0.190 0.000 1.120 139 L CA 0.634 55.309 54.840 -0.274 0.000 0.799 139 L CB -0.510 41.226 42.059 -0.538 0.000 0.925 139 L HN 0.259 nan 8.230 nan 0.000 0.446 140 L N -1.245 119.862 121.223 -0.194 0.000 2.376 140 L HA -0.093 4.247 4.340 -0.000 0.000 0.219 140 L C 0.142 176.770 176.870 -0.403 0.000 1.133 140 L CA 0.639 55.313 54.840 -0.278 0.000 0.816 140 L CB -0.230 41.621 42.059 -0.346 0.000 0.933 140 L HN 0.307 nan 8.230 nan 0.000 0.449 141 H N -2.204 116.858 119.070 -0.012 0.000 2.906 141 H HA 0.170 4.725 4.556 -0.000 0.000 0.324 141 H C -0.916 174.432 175.328 0.034 0.000 0.973 141 H CA -0.851 55.217 56.048 0.032 0.000 1.321 141 H CB 0.989 30.755 29.762 0.007 0.000 1.535 141 H HN -0.109 nan 8.280 nan 0.000 0.518 142 Y N 3.414 123.768 120.300 0.090 0.000 2.802 142 Y HA 0.044 4.594 4.550 -0.000 0.000 0.333 142 Y C -0.345 175.593 175.900 0.064 0.000 1.244 142 Y CA 0.409 58.538 58.100 0.049 0.000 1.558 142 Y CB 0.111 38.678 38.460 0.178 0.000 1.233 142 Y HN 0.641 nan 8.280 nan 0.000 0.547 143 D N 3.364 123.369 120.400 -0.658 0.000 2.764 143 D HA 0.111 4.751 4.640 -0.000 0.000 0.227 143 D C 0.220 176.197 176.300 -0.537 0.000 1.347 143 D CA 0.115 53.743 54.000 -0.620 0.000 0.953 143 D CB 1.163 41.818 40.800 -0.240 0.000 1.476 143 D HN 0.452 nan 8.370 nan 0.000 0.585 144 S N 1.691 117.093 115.700 -0.497 0.000 2.461 144 S HA -0.080 4.390 4.470 -0.000 0.000 0.228 144 S C 1.467 176.148 174.600 0.134 0.000 1.005 144 S CA 1.217 59.395 58.200 -0.037 0.000 0.942 144 S CB -0.100 63.158 63.200 0.097 0.000 0.776 144 S HN 0.433 nan 8.310 nan 0.000 0.514 145 T N 2.575 117.145 114.554 0.027 0.000 2.732 145 T HA 0.197 4.547 4.350 -0.000 0.000 0.261 145 T C 2.240 176.939 174.700 -0.001 0.000 1.040 145 T CA 1.313 63.434 62.100 0.035 0.000 1.145 145 T CB -0.761 68.110 68.868 0.006 0.000 0.866 145 T HN 0.603 nan 8.240 nan 0.000 0.427 146 A N 1.361 124.159 122.820 -0.037 0.000 1.930 146 A HA 0.258 4.577 4.320 -0.000 0.000 0.217 146 A C 2.587 180.147 177.584 -0.040 0.000 1.175 146 A CA 1.627 53.638 52.037 -0.044 0.000 0.627 146 A CB -0.975 17.990 19.000 -0.059 0.000 0.815 146 A HN 0.484 nan 8.150 nan 0.000 0.443 147 A N -0.061 122.746 122.820 -0.021 0.000 1.972 147 A HA 0.160 4.479 4.320 -0.000 0.000 0.219 147 A C 2.435 180.048 177.584 0.049 0.000 1.169 147 A CA 1.928 53.973 52.037 0.014 0.000 0.635 147 A CB -0.838 18.227 19.000 0.109 0.000 0.810 147 A HN 0.977 nan 8.150 nan 0.000 0.446 148 A N -0.404 122.431 122.820 0.025 0.000 1.877 148 A HA 0.138 4.458 4.320 -0.000 0.000 0.216 148 A C 2.416 179.953 177.584 -0.079 0.000 1.186 148 A CA 1.875 53.830 52.037 -0.138 0.000 0.620 148 A CB -1.370 17.437 19.000 -0.322 0.000 0.822 148 A HN 0.699 nan 8.150 nan 0.000 0.443 149 G N -0.530 108.234 108.800 -0.059 0.000 2.418 149 G HA2 0.011 3.970 3.960 -0.000 0.000 0.217 149 G HA3 0.011 3.970 3.960 -0.000 0.000 0.217 149 G C 1.739 176.612 174.900 -0.045 0.000 1.158 149 G CA 1.438 46.510 45.100 -0.048 0.000 0.771 149 G HN 0.805 nan 8.290 nan 0.000 0.545 150 A N 0.379 123.165 122.820 -0.056 0.000 1.933 150 A HA 0.138 4.458 4.320 -0.000 0.000 0.218 150 A C 2.409 179.950 177.584 -0.071 0.000 1.175 150 A CA 1.153 53.143 52.037 -0.078 0.000 0.628 150 A CB -0.332 18.598 19.000 -0.117 0.000 0.814 150 A HN 0.359 nan 8.150 nan 0.000 0.444 151 L N -0.732 120.468 121.223 -0.038 0.000 2.156 151 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 151 L C 2.419 179.314 176.870 0.042 0.000 1.095 151 L CA 0.614 55.463 54.840 0.016 0.000 0.770 151 L CB -0.392 41.759 42.059 0.154 0.000 0.914 151 L HN 0.363 nan 8.230 nan 0.000 0.439 152 L N -1.122 120.123 121.223 0.036 0.000 2.083 152 L HA -0.196 4.143 4.340 -0.000 0.000 0.209 152 L C 2.462 179.358 176.870 0.043 0.000 1.083 152 L CA 0.829 55.710 54.840 0.069 0.000 0.752 152 L CB -0.483 41.594 42.059 0.030 0.000 0.899 152 L HN 0.074 nan 8.230 nan 0.000 0.433 153 V N -0.257 119.658 119.914 0.002 0.000 2.358 153 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 153 V C 2.324 178.421 176.094 0.006 0.000 1.047 153 V CA 1.391 63.686 62.300 -0.009 0.000 1.035 153 V CB -0.281 31.521 31.823 -0.034 0.000 0.658 153 V HN 0.364 nan 8.190 nan 0.000 0.452 154 L N -0.419 120.800 121.223 -0.005 0.000 2.046 154 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 154 L C 2.352 179.243 176.870 0.036 0.000 1.077 154 L CA 2.074 56.916 54.840 0.003 0.000 0.747 154 L CB -0.256 41.775 42.059 -0.046 0.000 0.896 154 L HN 0.285 nan 8.230 nan 0.000 0.432 155 I N -0.336 120.256 120.570 0.038 0.000 2.179 155 I HA -0.360 3.810 4.170 -0.000 0.000 0.242 155 I C 2.585 178.733 176.117 0.052 0.000 1.088 155 I CA 1.416 62.730 61.300 0.023 0.000 1.357 155 I CB -0.191 37.808 38.000 -0.001 0.000 1.051 155 I HN 0.380 nan 8.210 nan 0.000 0.409 156 Q N -0.192 119.658 119.800 0.084 0.000 2.172 156 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 156 Q C 2.123 178.160 176.000 0.062 0.000 0.964 156 Q CA 1.911 57.759 55.803 0.075 0.000 0.855 156 Q CB -0.150 28.619 28.738 0.051 0.000 0.918 156 Q HN 0.615 nan 8.270 nan 0.000 0.444 157 T N -2.741 111.855 114.554 0.071 0.000 3.088 157 T HA -0.009 4.341 4.350 -0.000 0.000 0.259 157 T C 1.717 176.541 174.700 0.207 0.000 1.122 157 T CA 1.093 63.264 62.100 0.118 0.000 1.095 157 T CB 0.037 68.953 68.868 0.079 0.000 0.930 157 T HN 0.364 nan 8.240 nan 0.000 0.508 158 T N -0.791 113.842 114.554 0.133 0.000 3.397 158 T HA 0.550 4.900 4.350 -0.000 0.000 0.233 158 T C 2.327 176.998 174.700 -0.049 0.000 0.969 158 T CA 0.485 62.641 62.100 0.093 0.000 1.316 158 T CB -0.759 68.219 68.868 0.184 0.000 1.175 158 T HN 0.234 nan 8.240 nan 0.000 0.381 159 A N 1.940 124.730 122.820 -0.049 0.000 1.877 159 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 159 A C 2.352 179.838 177.584 -0.163 0.000 1.186 159 A CA 1.627 53.588 52.037 -0.127 0.000 0.620 159 A CB -0.743 18.178 19.000 -0.132 0.000 0.822 159 A HN 0.554 nan 8.150 nan 0.000 0.443 160 E N -0.138 120.022 120.200 -0.067 0.000 2.208 160 E HA -0.030 4.320 4.350 -0.000 0.000 0.193 160 E C 2.208 178.829 176.600 0.036 0.000 0.988 160 E CA 1.057 57.454 56.400 -0.004 0.000 0.828 160 E CB -0.494 29.263 29.700 0.094 0.000 0.763 160 E HN 0.589 nan 8.360 nan 0.000 0.478 161 A N 1.387 124.209 122.820 0.004 0.000 1.968 161 A HA 0.049 4.368 4.320 -0.000 0.000 0.217 161 A C 2.397 179.922 177.584 -0.098 0.000 1.169 161 A CA 1.483 53.523 52.037 0.005 0.000 0.638 161 A CB -0.364 18.665 19.000 0.048 0.000 0.812 161 A HN 0.242 nan 8.150 nan 0.000 0.446 162 A N 0.266 122.973 122.820 -0.189 0.000 1.902 162 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 162 A C 2.239 179.673 177.584 -0.251 0.000 1.181 162 A CA 1.587 53.478 52.037 -0.244 0.000 0.623 162 A CB -0.442 18.399 19.000 -0.265 0.000 0.818 162 A HN 0.550 nan 8.150 nan 0.000 0.443 163 R N -2.217 118.075 120.500 -0.347 0.000 2.092 163 R HA 0.050 4.390 4.340 -0.000 0.000 0.231 163 R C -0.641 175.268 176.300 -0.653 0.000 1.119 163 R CA 0.700 56.440 56.100 -0.600 0.000 0.970 163 R CB -0.086 29.576 30.300 -1.063 0.000 0.864 163 R HN 0.472 nan 8.270 nan 0.000 0.440 164 F N -0.163 119.750 119.950 -0.063 0.000 2.536 164 F HA 0.243 4.770 4.527 -0.000 0.000 0.322 164 F C 0.856 176.671 175.800 0.025 0.000 1.144 164 F CA -1.143 56.871 58.000 0.023 0.000 0.924 164 F CB 1.817 40.862 39.000 0.076 0.000 1.181 164 F HN -0.358 nan 8.300 nan 0.000 0.438 165 K N 2.317 122.833 120.400 0.194 0.000 2.152 165 K HA -0.239 4.080 4.320 -0.000 0.000 0.206 165 K C 1.867 178.566 176.600 0.165 0.000 1.048 165 K CA 1.782 58.144 56.287 0.125 0.000 0.933 165 K CB -0.584 31.977 32.500 0.101 0.000 0.721 165 K HN 0.669 nan 8.250 nan 0.000 0.447 166 Y N 0.626 120.997 120.300 0.118 0.000 2.145 166 Y HA -0.135 4.415 4.550 -0.000 0.000 0.286 166 Y C 1.667 177.601 175.900 0.056 0.000 1.145 166 Y CA 2.015 60.155 58.100 0.067 0.000 1.148 166 Y CB -0.146 38.334 38.460 0.033 0.000 0.981 166 Y HN 0.047 nan 8.280 nan 0.000 0.507 167 I N 0.272 120.881 120.570 0.065 0.000 2.315 167 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 167 I C 2.528 178.625 176.117 -0.033 0.000 1.117 167 I CA 1.758 63.030 61.300 -0.047 0.000 1.404 167 I CB -0.532 37.527 38.000 0.099 0.000 1.071 167 I HN 0.355 nan 8.210 nan 0.000 0.419 168 E N 1.165 121.389 120.200 0.039 0.000 2.085 168 E HA -0.303 4.047 4.350 -0.000 0.000 0.194 168 E C 2.135 178.785 176.600 0.084 0.000 0.994 168 E CA 1.541 58.000 56.400 0.098 0.000 0.801 168 E CB -0.024 29.686 29.700 0.018 0.000 0.743 168 E HN 0.558 nan 8.360 nan 0.000 0.453 169 Q N -0.411 119.374 119.800 -0.024 0.000 2.119 169 Q HA -0.168 4.171 4.340 -0.000 0.000 0.201 169 Q C 2.390 178.307 176.000 -0.139 0.000 0.972 169 Q CA 1.154 56.919 55.803 -0.064 0.000 0.847 169 Q CB 0.005 28.692 28.738 -0.086 0.000 0.903 169 Q HN 0.314 nan 8.270 nan 0.000 0.433 170 Q N 0.134 119.778 119.800 -0.259 0.000 2.135 170 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 170 Q C 2.055 177.957 176.000 -0.163 0.000 0.981 170 Q CA 1.037 56.683 55.803 -0.261 0.000 0.856 170 Q CB -0.032 28.503 28.738 -0.339 0.000 0.902 170 Q HN 0.405 nan 8.270 nan 0.000 0.425 171 I N 0.712 121.203 120.570 -0.132 0.000 2.500 171 I HA -0.175 3.995 4.170 -0.000 0.000 0.252 171 I C 2.181 178.138 176.117 -0.266 0.000 1.142 171 I CA 1.044 62.217 61.300 -0.211 0.000 1.451 171 I CB -1.051 36.793 38.000 -0.261 0.000 1.093 171 I HN 0.242 nan 8.210 nan 0.000 0.430 172 Q N 0.620 120.343 119.800 -0.129 0.000 2.119 172 Q HA -0.181 4.159 4.340 -0.000 0.000 0.201 172 Q C 1.964 177.897 176.000 -0.113 0.000 0.972 172 Q CA 1.186 56.935 55.803 -0.090 0.000 0.847 172 Q CB -0.095 28.671 28.738 0.047 0.000 0.903 172 Q HN 0.549 nan 8.270 nan 0.000 0.433 173 E N 0.557 120.700 120.200 -0.095 0.000 2.204 173 E HA -0.135 4.214 4.350 -0.000 0.000 0.195 173 E C 1.004 177.547 176.600 -0.095 0.000 0.990 173 E CA 0.642 56.997 56.400 -0.076 0.000 0.821 173 E CB 0.101 29.760 29.700 -0.068 0.000 0.750 173 E HN 0.171 nan 8.360 nan 0.000 0.477 174 R N -0.144 120.273 120.500 -0.138 0.000 2.586 174 R HA 0.258 4.597 4.340 -0.000 0.000 0.306 174 R C 1.309 177.489 176.300 -0.199 0.000 1.079 174 R CA 0.046 56.065 56.100 -0.136 0.000 1.083 174 R CB 0.584 30.808 30.300 -0.126 0.000 1.306 174 R HN 0.035 nan 8.270 nan 0.000 0.567 175 A N 0.015 122.647 122.820 -0.312 0.000 2.015 175 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 175 A C 0.727 177.927 177.584 -0.639 0.000 1.163 175 A CA 1.132 52.853 52.037 -0.526 0.000 0.646 175 A CB -0.044 18.488 19.000 -0.779 0.000 0.806 175 A HN 0.365 nan 8.150 nan 0.000 0.448 176 Y N -1.908 118.397 120.300 0.008 0.000 2.626 176 Y HA 0.443 4.993 4.550 -0.000 0.000 0.248 176 Y C 0.483 176.390 175.900 0.011 0.000 1.147 176 Y CA -0.384 57.726 58.100 0.017 0.000 1.219 176 Y CB 0.524 38.986 38.460 0.004 0.000 1.279 176 Y HN 0.245 nan 8.280 nan 0.000 0.541 177 R N 0.571 121.110 120.500 0.066 0.000 2.563 177 R HA 0.257 4.596 4.340 -0.000 0.000 0.262 177 R C -1.927 174.371 176.300 -0.002 0.000 1.128 177 R CA -0.469 55.659 56.100 0.046 0.000 0.969 177 R CB 1.249 31.579 30.300 0.051 0.000 1.251 177 R HN -0.062 nan 8.270 nan 0.000 0.442 178 D N 2.101 122.498 120.400 -0.005 0.000 2.348 178 D HA 0.319 4.958 4.640 -0.000 0.000 0.249 178 D C -0.573 175.712 176.300 -0.024 0.000 1.110 178 D CA 0.022 54.007 54.000 -0.026 0.000 0.967 178 D CB 1.646 42.432 40.800 -0.023 0.000 1.139 178 D HN 0.482 nan 8.370 nan 0.000 0.466 179 E N 0.034 120.213 120.200 -0.035 0.000 2.380 179 E HA 0.266 4.616 4.350 -0.000 0.000 0.281 179 E C -0.902 175.675 176.600 -0.038 0.000 0.999 179 E CA -0.768 55.613 56.400 -0.031 0.000 0.800 179 E CB 1.835 31.517 29.700 -0.030 0.000 1.228 179 E HN 0.213 nan 8.360 nan 0.000 0.436 180 V N 1.045 120.939 119.914 -0.034 0.000 2.999 180 V HA 0.351 4.471 4.120 -0.000 0.000 0.307 180 V C -2.127 173.943 176.094 -0.040 0.000 1.084 180 V CA -1.015 61.262 62.300 -0.038 0.000 1.155 180 V CB -0.095 31.708 31.823 -0.034 0.000 0.975 180 V HN 0.570 nan 8.190 nan 0.000 0.490 181 P HA 0.171 nan 4.420 nan 0.000 0.271 181 P C -0.007 177.279 177.300 -0.024 0.000 1.216 181 P CA 0.004 63.078 63.100 -0.042 0.000 0.776 181 P CB 0.766 32.433 31.700 -0.055 0.000 0.881 182 S N 2.130 117.832 115.700 0.002 0.000 2.584 182 S HA 0.051 4.520 4.470 -0.000 0.000 0.270 182 S C 1.552 176.160 174.600 0.012 0.000 1.346 182 S CA -0.519 57.697 58.200 0.027 0.000 1.018 182 S CB -0.074 63.182 63.200 0.093 0.000 0.899 182 S HN 0.245 nan 8.310 nan 0.000 0.542 183 L N 1.614 122.836 121.223 -0.003 0.000 2.127 183 L HA -0.046 4.293 4.340 -0.000 0.000 0.211 183 L C 2.862 179.713 176.870 -0.032 0.000 1.089 183 L CA 2.000 56.825 54.840 -0.025 0.000 0.757 183 L CB -1.485 40.557 42.059 -0.028 0.000 0.899 183 L HN 0.934 nan 8.230 nan 0.000 0.434 184 A N -0.785 122.023 122.820 -0.019 0.000 1.883 184 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 184 A C 2.448 180.011 177.584 -0.035 0.000 1.186 184 A CA 2.456 54.448 52.037 -0.075 0.000 0.624 184 A CB -1.117 17.803 19.000 -0.134 0.000 0.822 184 A HN 0.423 nan 8.150 nan 0.000 0.444 185 T N 0.477 115.095 114.554 0.106 0.000 2.720 185 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 185 T C 1.786 176.454 174.700 -0.054 0.000 1.037 185 T CA 1.505 63.648 62.100 0.070 0.000 1.144 185 T CB -0.295 68.611 68.868 0.063 0.000 0.864 185 T HN 0.318 nan 8.240 nan 0.000 0.444 186 I N 1.078 121.608 120.570 -0.067 0.000 2.252 186 I HA -0.088 4.082 4.170 -0.000 0.000 0.245 186 I C 2.702 178.766 176.117 -0.088 0.000 1.102 186 I CA 1.015 62.254 61.300 -0.101 0.000 1.385 186 I CB -1.517 36.424 38.000 -0.099 0.000 1.064 186 I HN 0.202 nan 8.210 nan 0.000 0.414 187 S N 0.771 116.420 115.700 -0.085 0.000 2.359 187 S HA -0.157 4.313 4.470 -0.000 0.000 0.224 187 S C 1.998 176.533 174.600 -0.109 0.000 1.035 187 S CA 1.218 59.370 58.200 -0.080 0.000 1.018 187 S CB -0.182 62.965 63.200 -0.089 0.000 0.876 187 S HN 0.197 nan 8.310 nan 0.000 0.448 188 L N 1.962 123.047 121.223 -0.229 0.000 1.989 188 L HA -0.082 4.258 4.340 -0.000 0.000 0.211 188 L C 2.335 179.014 176.870 -0.319 0.000 1.071 188 L CA 1.849 56.398 54.840 -0.486 0.000 0.749 188 L CB -1.402 40.125 42.059 -0.886 0.000 0.890 188 L HN 0.411 nan 8.230 nan 0.000 0.431 189 E N -0.788 119.331 120.200 -0.134 0.000 2.097 189 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 189 E C 1.760 178.504 176.600 0.240 0.000 1.000 189 E CA 1.349 57.826 56.400 0.127 0.000 0.804 189 E CB -0.204 29.553 29.700 0.095 0.000 0.740 189 E HN 0.500 nan 8.360 nan 0.000 0.454 190 N N 0.029 118.811 118.700 0.137 0.000 2.409 190 N HA -0.014 4.725 4.740 -0.000 0.000 0.179 190 N C 1.231 176.853 175.510 0.187 0.000 1.032 190 N CA 0.600 53.750 53.050 0.166 0.000 0.898 190 N CB 0.214 38.753 38.487 0.087 0.000 0.971 190 N HN -0.045 nan 8.380 nan 0.000 0.441 191 S N -0.410 115.402 115.700 0.188 0.000 2.575 191 S HA 0.018 4.487 4.470 -0.000 0.000 0.215 191 S C 1.207 176.009 174.600 0.337 0.000 0.966 191 S CA -0.568 57.754 58.200 0.203 0.000 0.911 191 S CB 0.117 63.397 63.200 0.133 0.000 0.780 191 S HN 0.451 nan 8.310 nan 0.000 0.514 192 W N 2.716 124.182 121.300 0.277 0.000 2.335 192 W HA -0.189 4.470 4.660 -0.000 0.000 0.311 192 W C 2.567 179.149 176.519 0.105 0.000 1.213 192 W CA 1.437 58.941 57.345 0.265 0.000 1.274 192 W CB -0.880 28.721 29.460 0.234 0.000 1.148 192 W HN 0.290 nan 8.180 nan 0.000 0.498 193 S N -0.200 115.549 115.700 0.082 0.000 2.351 193 S HA -0.141 4.329 4.470 -0.000 0.000 0.220 193 S C 2.163 176.684 174.600 -0.131 0.000 1.035 193 S CA 2.410 60.531 58.200 -0.131 0.000 1.031 193 S CB -1.339 61.866 63.200 0.008 0.000 0.928 193 S HN 0.367 nan 8.310 nan 0.000 0.433 194 G N 1.841 110.619 108.800 -0.037 0.000 2.491 194 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.218 194 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.218 194 G C 1.413 176.235 174.900 -0.129 0.000 1.180 194 G CA 1.216 46.279 45.100 -0.062 0.000 0.774 194 G HN 0.479 nan 8.290 nan 0.000 0.562 195 L N 1.145 122.331 121.223 -0.063 0.000 2.046 195 L HA 0.013 4.353 4.340 -0.000 0.000 0.208 195 L C 3.053 179.810 176.870 -0.188 0.000 1.077 195 L CA 1.983 56.775 54.840 -0.079 0.000 0.747 195 L CB -0.887 41.252 42.059 0.134 0.000 0.896 195 L HN 0.212 nan 8.230 nan 0.000 0.432 196 S N -0.805 114.750 115.700 -0.242 0.000 2.368 196 S HA -0.217 4.252 4.470 -0.000 0.000 0.225 196 S C 1.959 176.401 174.600 -0.263 0.000 1.030 196 S CA 1.388 59.399 58.200 -0.314 0.000 0.999 196 S CB -0.170 62.699 63.200 -0.552 0.000 0.844 196 S HN 0.406 nan 8.310 nan 0.000 0.459 197 K N 0.811 121.057 120.400 -0.257 0.000 2.001 197 K HA -0.107 4.212 4.320 -0.000 0.000 0.208 197 K C 2.158 178.608 176.600 -0.251 0.000 1.048 197 K CA 1.136 57.294 56.287 -0.215 0.000 0.932 197 K CB -0.120 32.274 32.500 -0.177 0.000 0.715 197 K HN 0.164 nan 8.250 nan 0.000 0.437 198 Q N 0.609 120.170 119.800 -0.398 0.000 2.170 198 Q HA -0.117 4.223 4.340 -0.000 0.000 0.203 198 Q C 2.150 177.775 176.000 -0.624 0.000 0.976 198 Q CA 1.202 56.617 55.803 -0.647 0.000 0.858 198 Q CB -0.205 27.769 28.738 -1.273 0.000 0.907 198 Q HN 0.463 nan 8.270 nan 0.000 0.433 199 I N 0.446 120.754 120.570 -0.438 0.000 2.252 199 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 199 I C 2.456 178.630 176.117 0.095 0.000 1.102 199 I CA 1.042 62.319 61.300 -0.038 0.000 1.385 199 I CB -0.180 37.850 38.000 0.050 0.000 1.064 199 I HN 0.232 nan 8.210 nan 0.000 0.414 200 Q N 0.159 119.943 119.800 -0.026 0.000 2.050 200 Q HA -0.200 4.139 4.340 -0.000 0.000 0.202 200 Q C 2.153 178.154 176.000 0.003 0.000 0.980 200 Q CA 1.414 57.207 55.803 -0.017 0.000 0.840 200 Q CB -0.067 28.628 28.738 -0.073 0.000 0.898 200 Q HN 0.323 nan 8.270 nan 0.000 0.424 201 L N -0.085 121.121 121.223 -0.028 0.000 2.376 201 L HA -0.052 4.288 4.340 -0.000 0.000 0.219 201 L C 1.989 178.899 176.870 0.065 0.000 1.133 201 L CA 1.153 55.991 54.840 -0.003 0.000 0.816 201 L CB -0.664 41.371 42.059 -0.040 0.000 0.933 201 L HN 0.142 nan 8.230 nan 0.000 0.449 202 A N -1.561 121.340 122.820 0.134 0.000 2.066 202 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 202 A C 1.269 179.031 177.584 0.297 0.000 1.157 202 A CA 0.345 52.531 52.037 0.249 0.000 0.670 202 A CB -0.404 18.807 19.000 0.353 0.000 0.804 202 A HN 0.421 nan 8.150 nan 0.000 0.453 203 Q N -1.191 118.763 119.800 0.256 0.000 2.313 203 Q HA 0.390 4.730 4.340 -0.000 0.000 0.266 203 Q C 0.986 177.027 176.000 0.070 0.000 0.989 203 Q CA 0.528 56.400 55.803 0.114 0.000 0.890 203 Q CB 0.448 29.144 28.738 -0.069 0.000 1.200 203 Q HN 0.730 nan 8.270 nan 0.000 0.396 204 G N 3.187 112.026 108.800 0.065 0.000 2.148 204 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.254 204 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.254 204 G C 0.247 175.183 174.900 0.060 0.000 0.981 204 G CA 0.434 45.562 45.100 0.046 0.000 0.670 204 G HN 0.791 nan 8.290 nan 0.000 0.528 205 N N 0.235 118.991 118.700 0.092 0.000 2.377 205 N HA 0.117 4.857 4.740 -0.000 0.000 0.259 205 N C 0.805 176.368 175.510 0.088 0.000 1.332 205 N CA 0.098 53.197 53.050 0.082 0.000 0.877 205 N CB -0.065 38.475 38.487 0.088 0.000 1.299 205 N HN 0.162 nan 8.380 nan 0.000 0.501 206 N N 0.526 119.286 118.700 0.099 0.000 2.741 206 N HA -0.174 4.566 4.740 -0.000 0.000 0.250 206 N C 0.702 176.264 175.510 0.086 0.000 1.115 206 N CA 1.350 54.453 53.050 0.089 0.000 0.724 206 N CB -1.610 36.905 38.487 0.047 0.000 1.090 206 N HN 0.657 nan 8.380 nan 0.000 0.558 207 G N -0.957 107.928 108.800 0.142 0.000 2.162 207 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.260 207 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.260 207 G C 0.089 174.980 174.900 -0.014 0.000 0.976 207 G CA 0.531 45.627 45.100 -0.005 0.000 0.655 207 G HN 0.516 nan 8.290 nan 0.000 0.533 208 I N 0.992 121.599 120.570 0.061 0.000 2.392 208 I HA 0.524 4.694 4.170 -0.000 0.000 0.295 208 I C 0.264 176.518 176.117 0.227 0.000 0.985 208 I CA -1.199 60.130 61.300 0.048 0.000 1.221 208 I CB 0.869 38.882 38.000 0.022 0.000 1.366 208 I HN -0.135 nan 8.210 nan 0.000 0.467 209 F N 4.996 124.934 119.950 -0.019 0.000 2.412 209 F HA 0.343 4.870 4.527 -0.000 0.000 0.348 209 F C 1.578 177.376 175.800 -0.004 0.000 1.102 209 F CA -0.759 57.235 58.000 -0.010 0.000 1.196 209 F CB 0.610 39.601 39.000 -0.014 0.000 1.144 209 F HN 0.441 nan 8.300 nan 0.000 0.541 210 R N 0.504 121.105 120.500 0.168 0.000 2.073 210 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 210 R C 0.774 177.125 176.300 0.085 0.000 1.134 210 R CA 1.083 57.235 56.100 0.087 0.000 0.952 210 R CB -0.570 29.752 30.300 0.036 0.000 0.850 210 R HN 0.574 nan 8.270 nan 0.000 0.433 211 T N 1.339 115.949 114.554 0.093 0.000 2.921 211 T HA 0.447 4.797 4.350 -0.000 0.000 0.297 211 T C -2.880 171.914 174.700 0.158 0.000 1.013 211 T CA -2.332 59.821 62.100 0.089 0.000 0.990 211 T CB 2.190 71.082 68.868 0.040 0.000 1.023 211 T HN -0.188 nan 8.240 nan 0.000 0.447 212 P HA 0.272 nan 4.420 nan 0.000 0.268 212 P C -0.595 176.807 177.300 0.169 0.000 1.205 212 P CA -0.550 62.671 63.100 0.202 0.000 0.771 212 P CB 0.307 32.062 31.700 0.092 0.000 0.858 213 I N 3.226 123.932 120.570 0.227 0.000 2.331 213 I HA 0.225 4.394 4.170 -0.000 0.000 0.292 213 I C 0.139 176.314 176.117 0.098 0.000 0.998 213 I CA -0.554 60.837 61.300 0.151 0.000 1.267 213 I CB 1.243 39.363 38.000 0.200 0.000 1.386 213 I HN 0.083 nan 8.210 nan 0.000 0.476 214 V N 8.362 128.311 119.914 0.058 0.000 2.398 214 V HA 0.567 4.687 4.120 -0.000 0.000 0.286 214 V C -0.490 175.613 176.094 0.014 0.000 1.026 214 V CA -0.352 61.966 62.300 0.029 0.000 0.868 214 V CB 1.550 33.385 31.823 0.019 0.000 0.982 214 V HN 0.568 nan 8.190 nan 0.000 0.443 215 L N 6.440 127.660 121.223 -0.005 0.000 2.303 215 L HA 0.758 5.098 4.340 -0.000 0.000 0.266 215 L C -0.303 176.540 176.870 -0.046 0.000 1.011 215 L CA -1.143 53.677 54.840 -0.032 0.000 0.818 215 L CB 2.120 44.147 42.059 -0.053 0.000 1.326 215 L HN 0.644 nan 8.230 nan 0.000 0.435 216 V N -2.018 117.860 119.914 -0.061 0.000 2.630 216 V HA 0.559 4.678 4.120 -0.000 0.000 0.305 216 V C -0.645 175.397 176.094 -0.087 0.000 1.046 216 V CA -0.609 61.656 62.300 -0.058 0.000 0.934 216 V CB 1.683 33.478 31.823 -0.046 0.000 1.003 216 V HN 0.857 nan 8.190 nan 0.000 0.451 217 D N 2.727 123.078 120.400 -0.082 0.000 2.560 217 D HA 0.235 4.875 4.640 -0.000 0.000 0.277 217 D C 0.155 176.396 176.300 -0.098 0.000 1.194 217 D CA -0.545 53.387 54.000 -0.113 0.000 1.092 217 D CB 0.703 41.448 40.800 -0.091 0.000 1.169 217 D HN 0.630 nan 8.370 nan 0.000 0.607 218 N N -0.886 117.755 118.700 -0.099 0.000 2.313 218 N HA 0.086 4.826 4.740 -0.000 0.000 0.207 218 N C 0.386 175.891 175.510 -0.008 0.000 1.141 218 N CA -0.083 52.947 53.050 -0.034 0.000 0.830 218 N CB 0.389 38.871 38.487 -0.009 0.000 1.008 218 N HN 0.177 nan 8.380 nan 0.000 0.481 219 K N -1.041 119.347 120.400 -0.021 0.000 2.511 219 K HA 0.355 4.674 4.320 -0.000 0.000 0.206 219 K C 1.020 177.612 176.600 -0.014 0.000 1.333 219 K CA 0.585 56.865 56.287 -0.012 0.000 0.957 219 K CB 1.504 33.995 32.500 -0.015 0.000 1.172 219 K HN 0.255 nan 8.250 nan 0.000 0.547 220 G N 0.500 109.287 108.800 -0.022 0.000 3.594 220 G HA2 -0.016 3.943 3.960 -0.000 0.000 0.107 220 G HA3 -0.016 3.943 3.960 -0.000 0.000 0.107 220 G C -0.983 173.902 174.900 -0.026 0.000 1.307 220 G CA -0.209 44.879 45.100 -0.020 0.000 1.089 220 G HN 0.144 nan 8.290 nan 0.000 0.364 221 N N -0.395 118.289 118.700 -0.027 0.000 2.708 221 N HA 0.599 5.339 4.740 -0.000 0.000 0.257 221 N C -0.806 174.687 175.510 -0.028 0.000 1.373 221 N CA -0.716 52.318 53.050 -0.027 0.000 0.843 221 N CB 1.739 40.214 38.487 -0.020 0.000 1.503 221 N HN 0.426 nan 8.380 nan 0.000 0.504 222 R N 0.226 120.711 120.500 -0.026 0.000 2.022 222 R HA -0.116 4.224 4.340 -0.000 0.000 0.334 222 R C -1.654 174.631 176.300 -0.025 0.000 1.184 222 R CA 0.462 56.549 56.100 -0.022 0.000 1.126 222 R CB -1.544 28.747 30.300 -0.016 0.000 3.163 222 R HN 0.309 nan 8.270 nan 0.000 0.498 223 V N 4.893 124.792 119.914 -0.026 0.000 2.808 223 V HA 0.332 4.452 4.120 -0.000 0.000 0.308 223 V C 0.002 176.084 176.094 -0.019 0.000 1.099 223 V CA -0.781 61.501 62.300 -0.030 0.000 0.920 223 V CB 2.426 34.223 31.823 -0.044 0.000 1.014 223 V HN 0.517 nan 8.190 nan 0.000 0.425 224 Q N 4.114 123.901 119.800 -0.021 0.000 2.322 224 Q HA 0.599 4.939 4.340 -0.000 0.000 0.265 224 Q C -1.255 174.726 176.000 -0.033 0.000 0.985 224 Q CA -0.757 55.040 55.803 -0.010 0.000 0.849 224 Q CB 2.577 31.309 28.738 -0.010 0.000 1.274 224 Q HN 0.512 nan 8.270 nan 0.000 0.449 225 I N 2.709 123.273 120.570 -0.009 0.000 2.312 225 I HA 0.130 4.300 4.170 -0.000 0.000 0.290 225 I C 1.240 177.255 176.117 -0.170 0.000 1.008 225 I CA -0.117 61.137 61.300 -0.077 0.000 1.226 225 I CB 0.738 38.776 38.000 0.064 0.000 1.371 225 I HN 0.758 nan 8.210 nan 0.000 0.468 226 T N 1.934 116.263 114.554 -0.375 0.000 2.971 226 T HA 0.196 4.546 4.350 -0.000 0.000 0.252 226 T C 0.357 174.574 174.700 -0.805 0.000 1.022 226 T CA -0.065 61.794 62.100 -0.402 0.000 0.980 226 T CB 0.040 68.794 68.868 -0.188 0.000 1.044 226 T HN 0.647 nan 8.240 nan 0.000 0.501 227 N N -0.458 117.611 118.700 -1.052 0.000 2.927 227 N HA 0.329 5.068 4.740 -0.000 0.000 0.248 227 N C 0.536 175.630 175.510 -0.694 0.000 1.443 227 N CA -0.417 52.134 53.050 -0.831 0.000 0.870 227 N CB 1.329 39.594 38.487 -0.370 0.000 1.444 227 N HN 0.032 nan 8.380 nan 0.000 0.519 228 V N -3.031 116.635 119.914 -0.413 0.000 3.305 228 V HA -0.024 4.096 4.120 -0.000 0.000 0.269 228 V C 1.453 177.404 176.094 -0.239 0.000 1.157 228 V CA 1.761 63.876 62.300 -0.309 0.000 1.157 228 V CB -1.588 29.880 31.823 -0.591 0.000 0.772 228 V HN 0.918 nan 8.190 nan 0.000 0.498 229 T N -2.922 111.504 114.554 -0.214 0.000 3.148 229 T HA 0.087 4.437 4.350 -0.000 0.000 0.253 229 T C 1.071 175.702 174.700 -0.116 0.000 1.134 229 T CA 0.720 62.737 62.100 -0.138 0.000 1.051 229 T CB -0.335 68.466 68.868 -0.111 0.000 0.959 229 T HN 0.495 nan 8.240 nan 0.000 0.525 230 S N 2.171 117.784 115.700 -0.146 0.000 2.558 230 S HA 0.089 4.559 4.470 -0.000 0.000 0.288 230 S C 1.832 176.403 174.600 -0.049 0.000 1.318 230 S CA -0.557 57.581 58.200 -0.103 0.000 1.056 230 S CB 0.575 63.705 63.200 -0.117 0.000 0.853 230 S HN 0.581 nan 8.310 nan 0.000 0.505 231 K N 4.273 124.654 120.400 -0.032 0.000 2.280 231 K HA -0.073 4.247 4.320 -0.000 0.000 0.202 231 K C 1.663 178.276 176.600 0.023 0.000 1.047 231 K CA 1.626 57.910 56.287 -0.005 0.000 0.942 231 K CB -1.241 31.255 32.500 -0.008 0.000 0.739 231 K HN 0.470 nan 8.250 nan 0.000 0.457 232 V N 1.521 121.450 119.914 0.026 0.000 2.343 232 V HA -0.203 3.916 4.120 -0.000 0.000 0.247 232 V C 2.615 178.782 176.094 0.120 0.000 1.051 232 V CA 1.591 63.938 62.300 0.079 0.000 1.036 232 V CB -0.291 31.581 31.823 0.082 0.000 0.654 232 V HN 0.130 nan 8.190 nan 0.000 0.451 233 V N 0.497 120.462 119.914 0.085 0.000 2.379 233 V HA -0.149 3.970 4.120 -0.000 0.000 0.243 233 V C 2.716 178.845 176.094 0.058 0.000 1.035 233 V CA 2.148 64.501 62.300 0.089 0.000 1.035 233 V CB -0.877 30.985 31.823 0.064 0.000 0.673 233 V HN 0.773 nan 8.190 nan 0.000 0.457 234 T N -2.201 112.370 114.554 0.029 0.000 2.951 234 T HA -0.063 4.287 4.350 -0.000 0.000 0.268 234 T C 1.581 176.303 174.700 0.038 0.000 1.073 234 T CA 1.589 63.705 62.100 0.025 0.000 1.134 234 T CB -0.043 68.828 68.868 0.005 0.000 0.884 234 T HN 0.453 nan 8.240 nan 0.000 0.479 235 S N 0.208 115.938 115.700 0.050 0.000 2.663 235 S HA 0.249 4.718 4.470 -0.000 0.000 0.247 235 S C 1.616 176.268 174.600 0.087 0.000 1.074 235 S CA -0.294 57.941 58.200 0.058 0.000 0.955 235 S CB -0.009 63.223 63.200 0.053 0.000 0.901 235 S HN 0.400 nan 8.310 nan 0.000 0.505 236 N N 1.887 120.659 118.700 0.120 0.000 2.418 236 N HA 0.238 4.978 4.740 -0.000 0.000 0.199 236 N C 0.409 176.050 175.510 0.218 0.000 1.044 236 N CA -0.025 53.143 53.050 0.196 0.000 0.943 236 N CB -0.262 38.358 38.487 0.222 0.000 1.154 236 N HN 0.347 nan 8.380 nan 0.000 0.467 237 I N 2.018 122.721 120.570 0.222 0.000 2.752 237 I HA -0.091 4.079 4.170 -0.000 0.000 0.289 237 I C 0.579 176.683 176.117 -0.022 0.000 1.197 237 I CA 0.312 61.641 61.300 0.048 0.000 1.432 237 I CB 0.592 38.656 38.000 0.107 0.000 1.359 237 I HN 0.305 nan 8.210 nan 0.000 0.571 238 Q N 6.955 126.685 119.800 -0.116 0.000 2.280 238 Q HA 0.389 4.729 4.340 -0.000 0.000 0.228 238 Q C -0.747 175.188 176.000 -0.108 0.000 0.857 238 Q CA 0.320 56.062 55.803 -0.102 0.000 0.939 238 Q CB 1.125 29.791 28.738 -0.120 0.000 1.114 238 Q HN 0.591 nan 8.270 nan 0.000 0.514 239 L N 0.780 121.973 121.223 -0.049 0.000 2.472 239 L HA 0.515 4.854 4.340 -0.000 0.000 0.260 239 L C -1.125 175.837 176.870 0.153 0.000 0.963 239 L CA -0.615 54.244 54.840 0.030 0.000 0.829 239 L CB 2.350 44.458 42.059 0.080 0.000 1.348 239 L HN -0.126 nan 8.230 nan 0.000 0.408 240 L N 2.909 124.145 121.223 0.021 0.000 2.346 240 L HA 0.490 4.830 4.340 -0.000 0.000 0.276 240 L C -0.632 176.090 176.870 -0.246 0.000 1.006 240 L CA -0.754 54.000 54.840 -0.144 0.000 0.817 240 L CB 2.135 44.113 42.059 -0.135 0.000 1.272 240 L HN 0.354 nan 8.230 nan 0.000 0.421 241 L N 3.144 123.971 121.223 -0.661 0.000 2.360 241 L HA 0.209 4.548 4.340 -0.000 0.000 0.276 241 L C 0.316 176.989 176.870 -0.329 0.000 1.121 241 L CA 0.401 54.885 54.840 -0.593 0.000 0.845 241 L CB 0.519 41.968 42.059 -1.017 0.000 1.143 241 L HN 0.558 nan 8.230 nan 0.000 0.452 242 N N 1.633 120.223 118.700 -0.184 0.000 2.412 242 N HA -0.047 4.692 4.740 -0.000 0.000 0.254 242 N C 1.047 176.478 175.510 -0.132 0.000 1.232 242 N CA 0.768 53.743 53.050 -0.125 0.000 0.880 242 N CB 0.799 39.242 38.487 -0.074 0.000 1.076 242 N HN 0.824 nan 8.380 nan 0.000 0.458 243 T N 0.778 115.263 114.554 -0.115 0.000 2.977 243 T HA -0.105 4.245 4.350 -0.000 0.000 0.271 243 T C 1.619 176.270 174.700 -0.081 0.000 1.105 243 T CA 0.910 62.946 62.100 -0.105 0.000 1.116 243 T CB -0.093 68.721 68.868 -0.089 0.000 0.878 243 T HN 0.451 nan 8.240 nan 0.000 0.509 244 R N 1.598 122.056 120.500 -0.069 0.000 2.235 244 R HA 0.178 4.518 4.340 -0.000 0.000 0.213 244 R C 1.345 177.611 176.300 -0.055 0.000 1.059 244 R CA 0.830 56.897 56.100 -0.055 0.000 0.997 244 R CB -0.403 29.869 30.300 -0.046 0.000 0.884 244 R HN 0.591 nan 8.270 nan 0.000 0.462 245 N N -0.577 118.082 118.700 -0.068 0.000 2.279 245 N HA 0.209 4.949 4.740 -0.000 0.000 0.226 245 N C -0.459 175.009 175.510 -0.070 0.000 1.126 245 N CA -0.140 52.873 53.050 -0.062 0.000 0.846 245 N CB 0.675 39.127 38.487 -0.058 0.000 1.050 245 N HN 0.054 nan 8.380 nan 0.000 0.502 246 I N 0.000 120.525 120.570 -0.076 0.000 2.984 246 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 246 I CA 0.000 61.255 61.300 -0.075 0.000 1.566 246 I CB 0.000 37.936 38.000 -0.107 0.000 1.214 246 I HN 0.000 nan 8.210 nan 0.000 0.494