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 1aha_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 0.000 176.432 176.300 0.221 0.000 2.045 1 D CA 0.000 54.121 54.000 0.201 0.000 0.868 1 D CB 0.000 40.986 40.800 0.310 0.000 0.688 2 V N -1.689 118.376 119.914 0.253 0.000 3.046 2 V HA 1.008 5.128 4.120 -0.000 0.000 0.316 2 V C -0.331 175.999 176.094 0.394 0.000 1.104 2 V CA -0.527 61.954 62.300 0.302 0.000 1.006 2 V CB 2.148 34.147 31.823 0.292 0.000 1.058 2 V HN 0.491 nan 8.190 nan 0.000 0.440 3 S N 1.519 117.459 115.700 0.400 0.000 2.536 3 S HA 0.814 5.284 4.470 -0.000 0.000 0.271 3 S C -1.445 173.322 174.600 0.278 0.000 1.134 3 S CA -0.291 58.138 58.200 0.381 0.000 0.897 3 S CB 1.730 65.157 63.200 0.377 0.000 1.094 3 S HN 0.915 nan 8.310 nan 0.000 0.473 4 F N 2.310 122.198 119.950 -0.103 0.000 2.565 4 F HA 0.640 5.167 4.527 -0.000 0.000 0.313 4 F C -0.850 174.945 175.800 -0.010 0.000 1.091 4 F CA -0.952 56.862 58.000 -0.309 0.000 0.915 4 F CB 1.442 39.782 39.000 -1.099 0.000 1.208 4 F HN 0.517 nan 8.300 nan 0.000 0.453 5 R N 6.301 126.522 120.500 -0.465 0.000 2.513 5 R HA 0.395 4.734 4.340 -0.000 0.000 0.301 5 R C 0.136 176.002 176.300 -0.722 0.000 0.968 5 R CA -0.835 55.040 56.100 -0.374 0.000 0.872 5 R CB 1.934 32.065 30.300 -0.282 0.000 1.177 5 R HN 0.595 nan 8.270 nan 0.000 0.444 6 L N 0.875 121.779 121.223 -0.531 0.000 2.313 6 L HA 0.047 4.387 4.340 -0.000 0.000 0.214 6 L C 0.938 177.831 176.870 0.038 0.000 1.119 6 L CA 1.306 55.916 54.840 -0.384 0.000 0.809 6 L CB -0.362 41.480 42.059 -0.363 0.000 0.933 6 L HN 0.520 nan 8.230 nan 0.000 0.449 7 S N -0.550 115.190 115.700 0.067 0.000 2.531 7 S HA 0.370 4.840 4.470 -0.000 0.000 0.279 7 S C 1.280 175.881 174.600 0.001 0.000 1.305 7 S CA 0.512 58.772 58.200 0.100 0.000 1.058 7 S CB 0.609 63.841 63.200 0.053 0.000 0.899 7 S HN 0.654 nan 8.310 nan 0.000 0.493 8 G N 3.055 111.865 108.800 0.018 0.000 2.205 8 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.261 8 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.261 8 G C 0.336 175.275 174.900 0.065 0.000 0.980 8 G CA 0.132 45.248 45.100 0.027 0.000 0.632 8 G HN 1.475 nan 8.290 nan 0.000 0.533 9 A N 1.086 123.935 122.820 0.048 0.000 2.548 9 A HA 0.496 4.816 4.320 -0.000 0.000 0.247 9 A C 0.574 178.261 177.584 0.172 0.000 1.067 9 A CA 1.078 53.184 52.037 0.114 0.000 0.757 9 A CB 0.119 19.148 19.000 0.048 0.000 0.996 9 A HN 1.018 nan 8.150 nan 0.000 0.504 10 D N 1.954 122.480 120.400 0.210 0.000 2.559 10 D HA 0.401 5.041 4.640 -0.000 0.000 0.250 10 D C -2.723 173.678 176.300 0.169 0.000 1.135 10 D CA -1.622 52.481 54.000 0.172 0.000 0.955 10 D CB 0.705 41.631 40.800 0.210 0.000 1.442 10 D HN 0.120 nan 8.370 nan 0.000 0.471 11 P HA -0.147 nan 4.420 nan 0.000 0.217 11 P C 1.475 178.890 177.300 0.191 0.000 1.148 11 P CA 1.545 64.728 63.100 0.139 0.000 0.828 11 P CB 0.213 31.963 31.700 0.083 0.000 0.783 12 R N 0.148 120.741 120.500 0.155 0.000 2.055 12 R HA -0.101 4.239 4.340 -0.000 0.000 0.228 12 R C 2.319 178.707 176.300 0.146 0.000 1.143 12 R CA 2.291 58.466 56.100 0.125 0.000 0.945 12 R CB -0.781 29.582 30.300 0.106 0.000 0.841 12 R HN 0.213 nan 8.270 nan 0.000 0.429 13 S N -0.182 115.639 115.700 0.202 0.000 2.382 13 S HA -0.222 4.248 4.470 -0.000 0.000 0.228 13 S C 1.957 176.738 174.600 0.303 0.000 1.027 13 S CA 1.144 59.498 58.200 0.256 0.000 0.991 13 S CB -0.832 62.553 63.200 0.308 0.000 0.823 13 S HN 0.546 nan 8.310 nan 0.000 0.469 14 Y N 3.183 123.602 120.300 0.198 0.000 2.097 14 Y HA 0.033 4.583 4.550 -0.000 0.000 0.282 14 Y C 2.580 178.448 175.900 -0.054 0.000 1.152 14 Y CA 1.142 59.211 58.100 -0.052 0.000 1.136 14 Y CB -1.203 37.268 38.460 0.018 0.000 0.975 14 Y HN 0.251 nan 8.280 nan 0.000 0.498 15 G N 0.151 108.854 108.800 -0.161 0.000 2.469 15 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.220 15 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.220 15 G C 1.662 176.439 174.900 -0.204 0.000 1.136 15 G CA 1.434 46.401 45.100 -0.221 0.000 0.759 15 G HN 0.485 nan 8.290 nan 0.000 0.562 16 M N -0.739 118.813 119.600 -0.080 0.000 2.200 16 M HA 0.116 4.596 4.480 -0.000 0.000 0.265 16 M C 2.227 178.502 176.300 -0.043 0.000 1.066 16 M CA 0.935 56.217 55.300 -0.031 0.000 1.127 16 M CB -0.219 32.414 32.600 0.056 0.000 1.379 16 M HN 0.298 nan 8.290 nan 0.000 0.420 17 F N 1.250 121.062 119.950 -0.231 0.000 2.134 17 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 17 F C 1.870 177.483 175.800 -0.311 0.000 1.097 17 F CA 1.366 59.211 58.000 -0.258 0.000 1.264 17 F CB -0.302 38.392 39.000 -0.510 0.000 1.001 17 F HN -0.018 nan 8.300 nan 0.000 0.479 18 I N 0.905 120.977 120.570 -0.830 0.000 2.394 18 I HA -0.219 3.951 4.170 -0.000 0.000 0.251 18 I C 2.402 178.239 176.117 -0.467 0.000 1.136 18 I CA 1.197 61.998 61.300 -0.832 0.000 1.425 18 I CB -1.345 36.182 38.000 -0.788 0.000 1.079 18 I HN 0.274 nan 8.210 nan 0.000 0.425 19 K N 1.038 121.251 120.400 -0.311 0.000 2.057 19 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 19 K C 1.516 178.031 176.600 -0.142 0.000 1.050 19 K CA 1.553 57.731 56.287 -0.181 0.000 0.935 19 K CB 0.109 32.540 32.500 -0.115 0.000 0.715 19 K HN 0.228 nan 8.250 nan 0.000 0.439 20 D N 1.019 121.342 120.400 -0.128 0.000 2.144 20 D HA -0.162 4.478 4.640 -0.000 0.000 0.200 20 D C 1.883 178.132 176.300 -0.085 0.000 0.978 20 D CA 0.617 54.583 54.000 -0.056 0.000 0.833 20 D CB -0.183 40.633 40.800 0.025 0.000 0.961 20 D HN 0.162 nan 8.370 nan 0.000 0.470 21 L N 1.287 122.378 121.223 -0.220 0.000 2.017 21 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 21 L C 2.188 178.974 176.870 -0.140 0.000 1.073 21 L CA 1.633 56.344 54.840 -0.215 0.000 0.745 21 L CB -0.329 41.456 42.059 -0.458 0.000 0.894 21 L HN -0.175 nan 8.230 nan 0.000 0.432 22 R N -0.348 120.054 120.500 -0.164 0.000 2.073 22 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 22 R C 2.092 178.370 176.300 -0.035 0.000 1.134 22 R CA 1.919 57.953 56.100 -0.111 0.000 0.952 22 R CB -0.634 29.586 30.300 -0.133 0.000 0.850 22 R HN 0.558 nan 8.270 nan 0.000 0.433 23 N N 0.011 118.697 118.700 -0.023 0.000 2.364 23 N HA -0.131 4.609 4.740 -0.000 0.000 0.183 23 N C 1.336 176.884 175.510 0.064 0.000 1.022 23 N CA 0.674 53.749 53.050 0.042 0.000 0.883 23 N CB 0.045 38.549 38.487 0.029 0.000 0.965 23 N HN 0.249 nan 8.380 nan 0.000 0.438 24 A N 0.389 123.231 122.820 0.038 0.000 2.178 24 A HA 0.159 4.478 4.320 -0.000 0.000 0.211 24 A C 0.613 178.232 177.584 0.058 0.000 1.157 24 A CA -0.004 52.062 52.037 0.049 0.000 0.780 24 A CB 0.127 19.154 19.000 0.046 0.000 0.828 24 A HN 0.110 nan 8.150 nan 0.000 0.476 25 L N 2.675 123.940 121.223 0.071 0.000 2.278 25 L HA 0.264 4.603 4.340 -0.000 0.000 0.287 25 L C -2.043 174.924 176.870 0.162 0.000 1.072 25 L CA -1.929 52.963 54.840 0.087 0.000 0.819 25 L CB 0.810 42.909 42.059 0.067 0.000 1.176 25 L HN 0.151 nan 8.230 nan 0.000 0.435 26 P HA 0.093 nan 4.420 nan 0.000 0.268 26 P C -1.067 176.355 177.300 0.202 0.000 1.204 26 P CA 0.134 63.292 63.100 0.096 0.000 0.768 26 P CB 0.534 32.239 31.700 0.008 0.000 0.842 27 F N 0.238 120.177 119.950 -0.018 0.000 2.641 27 F HA 0.569 5.096 4.527 -0.000 0.000 0.308 27 F C 0.551 176.337 175.800 -0.022 0.000 1.105 27 F CA -1.264 56.724 58.000 -0.019 0.000 0.964 27 F CB 1.421 40.414 39.000 -0.013 0.000 1.294 27 F HN 0.086 nan 8.300 nan 0.000 0.442 28 R N 0.237 120.734 120.500 -0.004 0.000 2.279 28 R HA 0.190 4.530 4.340 -0.000 0.000 0.195 28 R C -0.286 176.024 176.300 0.016 0.000 0.905 28 R CA 0.437 56.480 56.100 -0.094 0.000 1.044 28 R CB 0.664 30.931 30.300 -0.055 0.000 1.056 28 R HN 0.858 nan 8.270 nan 0.000 0.535 29 E N 0.711 121.020 120.200 0.182 0.000 2.369 29 E HA 0.335 4.685 4.350 -0.000 0.000 0.270 29 E C -1.349 175.401 176.600 0.249 0.000 0.909 29 E CA -0.856 55.640 56.400 0.159 0.000 0.775 29 E CB 1.907 31.642 29.700 0.059 0.000 1.270 29 E HN -0.235 nan 8.360 nan 0.000 0.445 30 K N 1.691 122.175 120.400 0.140 0.000 2.376 30 K HA 0.438 4.758 4.320 -0.000 0.000 0.257 30 K C -1.411 175.181 176.600 -0.013 0.000 0.939 30 K CA -0.919 55.401 56.287 0.055 0.000 0.809 30 K CB 2.320 34.856 32.500 0.060 0.000 1.121 30 K HN 0.315 nan 8.250 nan 0.000 0.425 31 V N 4.414 124.309 119.914 -0.033 0.000 2.384 31 V HA 0.156 4.276 4.120 -0.000 0.000 0.287 31 V C -0.623 175.493 176.094 0.037 0.000 1.020 31 V CA -0.611 61.637 62.300 -0.088 0.000 0.850 31 V CB 0.418 32.211 31.823 -0.050 0.000 0.987 31 V HN 0.769 nan 8.190 nan 0.000 0.436 32 Y N 4.261 124.567 120.300 0.009 0.000 3.108 32 Y HA -0.284 4.266 4.550 -0.000 0.000 0.208 32 Y C 1.293 177.197 175.900 0.007 0.000 1.245 32 Y CA 0.930 59.039 58.100 0.015 0.000 1.171 32 Y CB -1.979 36.499 38.460 0.030 0.000 1.331 32 Y HN 1.021 nan 8.280 nan 0.000 0.534 33 N N -1.277 117.484 118.700 0.101 0.000 2.828 33 N HA -0.232 4.508 4.740 -0.000 0.000 0.248 33 N C -0.664 174.851 175.510 0.009 0.000 1.044 33 N CA 1.366 54.448 53.050 0.053 0.000 0.851 33 N CB -0.819 37.708 38.487 0.066 0.000 1.136 33 N HN 0.647 nan 8.380 nan 0.000 0.572 34 I N 0.516 121.087 120.570 0.002 0.000 2.354 34 I HA 0.334 4.504 4.170 -0.000 0.000 0.292 34 I C -2.033 173.986 176.117 -0.163 0.000 0.989 34 I CA -2.158 59.102 61.300 -0.066 0.000 1.188 34 I CB 1.538 39.535 38.000 -0.005 0.000 1.342 34 I HN -0.142 nan 8.210 nan 0.000 0.457 35 P HA -0.103 nan 4.420 nan 0.000 0.257 35 P C -0.762 176.387 177.300 -0.251 0.000 1.162 35 P CA 0.073 62.785 63.100 -0.646 0.000 0.762 35 P CB 0.246 31.288 31.700 -1.097 0.000 0.753 36 L N 5.982 127.159 121.223 -0.077 0.000 2.264 36 L HA 0.297 4.637 4.340 -0.000 0.000 0.289 36 L C -0.686 176.222 176.870 0.064 0.000 1.044 36 L CA -0.500 54.335 54.840 -0.008 0.000 0.807 36 L CB 0.279 42.344 42.059 0.011 0.000 1.192 36 L HN 0.102 nan 8.230 nan 0.000 0.425 37 L N 5.284 126.530 121.223 0.038 0.000 2.417 37 L HA 0.266 4.605 4.340 -0.000 0.000 0.268 37 L C 0.181 177.076 176.870 0.041 0.000 1.158 37 L CA 0.194 55.078 54.840 0.074 0.000 0.819 37 L CB 0.577 42.687 42.059 0.086 0.000 1.112 37 L HN 0.544 nan 8.230 nan 0.000 0.458 38 L N 5.299 126.549 121.223 0.045 0.000 2.483 38 L HA 0.061 4.400 4.340 -0.000 0.000 0.276 38 L C -0.992 175.869 176.870 -0.015 0.000 1.213 38 L CA -1.078 53.768 54.840 0.010 0.000 0.843 38 L CB 0.136 42.194 42.059 -0.002 0.000 1.107 38 L HN 0.561 nan 8.230 nan 0.000 0.487 39 P HA -0.069 nan 4.420 nan 0.000 0.217 39 P C -0.090 177.185 177.300 -0.042 0.000 1.151 39 P CA 0.840 63.917 63.100 -0.038 0.000 0.828 39 P CB 0.356 32.033 31.700 -0.038 0.000 0.788 40 S N -2.217 113.455 115.700 -0.047 0.000 2.567 40 S HA 0.580 5.050 4.470 -0.000 0.000 0.270 40 S C -1.081 173.473 174.600 -0.076 0.000 1.152 40 S CA -0.786 57.378 58.200 -0.060 0.000 0.835 40 S CB 1.942 65.111 63.200 -0.052 0.000 1.115 40 S HN -0.141 nan 8.310 nan 0.000 0.459 41 V N 0.997 120.845 119.914 -0.110 0.000 3.007 41 V HA 0.681 4.801 4.120 -0.000 0.000 0.311 41 V C -0.502 175.489 176.094 -0.172 0.000 1.120 41 V CA -0.739 61.481 62.300 -0.134 0.000 0.980 41 V CB 2.461 34.186 31.823 -0.162 0.000 1.033 41 V HN 1.013 nan 8.190 nan 0.000 0.429 42 S N 2.271 117.873 115.700 -0.163 0.000 2.457 42 S HA 0.709 5.179 4.470 -0.000 0.000 0.289 42 S C 0.695 175.124 174.600 -0.286 0.000 1.163 42 S CA 0.324 58.416 58.200 -0.180 0.000 1.078 42 S CB 1.128 64.263 63.200 -0.109 0.000 0.987 42 S HN 1.699 nan 8.310 nan 0.000 0.482 43 G N 3.138 111.680 108.800 -0.429 0.000 2.556 43 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.283 43 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.283 43 G C 1.076 175.399 174.900 -0.962 0.000 1.177 43 G CA 0.345 44.898 45.100 -0.911 0.000 0.978 43 G HN 1.174 nan 8.290 nan 0.000 0.554 44 A N -0.172 122.277 122.820 -0.618 0.000 1.969 44 A HA 0.323 4.643 4.320 -0.000 0.000 0.218 44 A C 2.838 180.347 177.584 -0.124 0.000 1.169 44 A CA 2.386 54.331 52.037 -0.155 0.000 0.635 44 A CB -0.995 18.049 19.000 0.072 0.000 0.810 44 A HN 2.211 nan 8.150 nan 0.000 0.445 45 G N -0.840 107.841 108.800 -0.197 0.000 2.559 45 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.216 45 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.216 45 G C 1.490 176.227 174.900 -0.272 0.000 1.126 45 G CA 0.731 45.731 45.100 -0.167 0.000 0.778 45 G HN 0.555 nan 8.290 nan 0.000 0.543 46 R N -0.821 119.375 120.500 -0.506 0.000 2.323 46 R HA 0.087 4.427 4.340 -0.000 0.000 0.198 46 R C -0.528 175.187 176.300 -0.974 0.000 0.988 46 R CA 0.134 55.787 56.100 -0.745 0.000 1.041 46 R CB -0.048 29.703 30.300 -0.914 0.000 0.926 46 R HN 0.356 nan 8.270 nan 0.000 0.476 47 Y N -0.045 120.234 120.300 -0.036 0.000 2.338 47 Y HA 0.275 4.825 4.550 -0.000 0.000 0.333 47 Y C -0.505 175.401 175.900 0.011 0.000 0.968 47 Y CA -1.511 56.588 58.100 -0.001 0.000 1.123 47 Y CB 1.485 39.937 38.460 -0.013 0.000 1.165 47 Y HN -0.142 nan 8.280 nan 0.000 0.452 48 L N 4.140 125.449 121.223 0.143 0.000 2.334 48 L HA 0.618 4.958 4.340 -0.000 0.000 0.277 48 L C -1.455 175.490 176.870 0.125 0.000 1.075 48 L CA -0.546 54.361 54.840 0.112 0.000 0.804 48 L CB 0.729 42.841 42.059 0.087 0.000 1.174 48 L HN 0.530 nan 8.230 nan 0.000 0.438 49 L N 5.913 127.194 121.223 0.096 0.000 2.298 49 L HA 0.527 4.867 4.340 -0.000 0.000 0.284 49 L C -0.406 176.428 176.870 -0.060 0.000 1.013 49 L CA 0.069 54.931 54.840 0.036 0.000 0.824 49 L CB 1.321 43.403 42.059 0.038 0.000 1.221 49 L HN 0.654 nan 8.230 nan 0.000 0.418 50 M N 3.494 123.062 119.600 -0.053 0.000 2.238 50 M HA 0.430 4.910 4.480 -0.000 0.000 0.350 50 M C -0.729 175.465 176.300 -0.178 0.000 1.138 50 M CA -0.535 54.765 55.300 0.001 0.000 1.040 50 M CB 1.343 34.051 32.600 0.180 0.000 1.639 50 M HN 0.362 nan 8.290 nan 0.000 0.451 51 H N 3.970 123.124 119.070 0.139 0.000 2.519 51 H HA 0.448 5.004 4.556 -0.000 0.000 0.316 51 H C -1.119 174.197 175.328 -0.020 0.000 1.065 51 H CA -0.604 55.446 56.048 0.004 0.000 1.264 51 H CB 1.442 31.269 29.762 0.108 0.000 1.413 51 H HN 0.332 nan 8.280 nan 0.000 0.465 52 L N 4.659 125.812 121.223 -0.116 0.000 2.333 52 L HA 0.347 4.687 4.340 -0.000 0.000 0.280 52 L C -0.555 176.130 176.870 -0.309 0.000 1.004 52 L CA -0.654 54.131 54.840 -0.092 0.000 0.820 52 L CB 0.666 42.681 42.059 -0.073 0.000 1.247 52 L HN 0.422 nan 8.230 nan 0.000 0.416 53 F N 3.016 122.900 119.950 -0.111 0.000 2.467 53 F HA 0.426 4.953 4.527 -0.000 0.000 0.336 53 F C 0.734 176.420 175.800 -0.190 0.000 1.123 53 F CA -1.065 56.863 58.000 -0.119 0.000 0.964 53 F CB 1.181 40.119 39.000 -0.104 0.000 1.136 53 F HN 0.555 nan 8.300 nan 0.000 0.447 54 N N 1.356 120.030 118.700 -0.043 0.000 2.366 54 N HA 0.024 4.764 4.740 -0.000 0.000 0.277 54 N C 0.647 176.098 175.510 -0.098 0.000 1.275 54 N CA -0.311 52.632 53.050 -0.178 0.000 0.964 54 N CB 0.070 38.436 38.487 -0.200 0.000 1.167 54 N HN 0.422 nan 8.380 nan 0.000 0.568 55 Y N -1.010 119.269 120.300 -0.035 0.000 2.256 55 Y HA -0.075 4.475 4.550 -0.000 0.000 0.288 55 Y C 1.169 177.062 175.900 -0.012 0.000 1.155 55 Y CA 1.108 59.188 58.100 -0.033 0.000 1.203 55 Y CB -0.552 37.893 38.460 -0.024 0.000 0.980 55 Y HN 0.488 nan 8.280 nan 0.000 0.530 56 D N -1.261 119.222 120.400 0.138 0.000 2.349 56 D HA 0.142 4.781 4.640 -0.000 0.000 0.224 56 D C 1.809 178.158 176.300 0.082 0.000 1.029 56 D CA 1.011 55.068 54.000 0.096 0.000 0.879 56 D CB -0.111 40.735 40.800 0.075 0.000 0.906 56 D HN 0.421 nan 8.370 nan 0.000 0.528 57 G N 0.719 109.578 108.800 0.100 0.000 2.141 57 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.242 57 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.242 57 G C 0.376 175.394 174.900 0.196 0.000 0.982 57 G CA -0.133 45.062 45.100 0.158 0.000 0.662 57 G HN 0.230 nan 8.290 nan 0.000 0.527 58 K N 0.460 120.913 120.400 0.088 0.000 2.144 58 K HA 0.704 5.024 4.320 -0.000 0.000 0.270 58 K C 0.312 176.848 176.600 -0.107 0.000 1.005 58 K CA 0.213 56.506 56.287 0.009 0.000 0.932 58 K CB 1.334 33.822 32.500 -0.021 0.000 1.021 58 K HN 0.102 nan 8.250 nan 0.000 0.462 59 T N 2.699 117.123 114.554 -0.218 0.000 2.887 59 T HA 0.696 5.046 4.350 -0.000 0.000 0.288 59 T C -0.946 173.584 174.700 -0.283 0.000 1.021 59 T CA -0.865 60.966 62.100 -0.448 0.000 1.000 59 T CB 0.391 68.752 68.868 -0.845 0.000 1.034 59 T HN 0.518 nan 8.240 nan 0.000 0.467 60 I N 0.339 120.746 120.570 -0.272 0.000 2.740 60 I HA 0.748 4.917 4.170 -0.000 0.000 0.303 60 I C -0.699 175.319 176.117 -0.165 0.000 1.044 60 I CA -0.788 60.404 61.300 -0.179 0.000 1.064 60 I CB 2.577 40.482 38.000 -0.158 0.000 1.249 60 I HN 0.387 nan 8.210 nan 0.000 0.433 61 T N 4.260 118.728 114.554 -0.142 0.000 2.786 61 T HA 0.515 4.865 4.350 -0.000 0.000 0.283 61 T C -0.291 174.409 174.700 -0.000 0.000 0.992 61 T CA -0.400 61.635 62.100 -0.109 0.000 0.954 61 T CB 1.567 70.404 68.868 -0.051 0.000 0.934 61 T HN 0.408 nan 8.240 nan 0.000 0.440 62 V N 2.775 122.733 119.914 0.074 0.000 2.472 62 V HA 0.757 4.877 4.120 -0.000 0.000 0.290 62 V C 0.286 176.535 176.094 0.258 0.000 1.037 62 V CA -0.952 61.462 62.300 0.192 0.000 0.908 62 V CB 1.498 33.388 31.823 0.111 0.000 0.985 62 V HN 1.039 nan 8.190 nan 0.000 0.454 63 A N 4.754 127.768 122.820 0.324 0.000 2.276 63 A HA 0.803 5.122 4.320 -0.000 0.000 0.316 63 A C -0.690 177.035 177.584 0.236 0.000 1.229 63 A CA -0.441 51.717 52.037 0.202 0.000 0.851 63 A CB 1.061 20.047 19.000 -0.022 0.000 1.165 63 A HN 0.654 nan 8.150 nan 0.000 0.513 64 V N 2.624 122.685 119.914 0.245 0.000 2.555 64 V HA 0.266 4.386 4.120 -0.000 0.000 0.302 64 V C -0.411 175.860 176.094 0.295 0.000 1.038 64 V CA -0.789 61.657 62.300 0.243 0.000 0.887 64 V CB 1.917 33.832 31.823 0.154 0.000 0.991 64 V HN 0.949 nan 8.190 nan 0.000 0.434 65 D N 2.951 123.538 120.400 0.311 0.000 2.339 65 D HA 0.079 4.719 4.640 -0.000 0.000 0.256 65 D C 1.109 177.469 176.300 0.099 0.000 1.214 65 D CA -0.119 54.002 54.000 0.202 0.000 0.877 65 D CB 1.895 42.847 40.800 0.254 0.000 1.111 65 D HN 0.445 nan 8.370 nan 0.000 0.478 66 V N 2.103 122.013 119.914 -0.006 0.000 3.241 66 V HA -0.122 3.998 4.120 -0.000 0.000 0.269 66 V C 1.743 177.861 176.094 0.041 0.000 1.151 66 V CA 1.832 64.141 62.300 0.015 0.000 1.158 66 V CB -1.306 30.502 31.823 -0.025 0.000 0.764 66 V HN 0.657 nan 8.190 nan 0.000 0.508 67 T N -1.349 113.225 114.554 0.033 0.000 3.067 67 T HA 0.070 4.420 4.350 -0.000 0.000 0.257 67 T C 1.120 175.897 174.700 0.129 0.000 1.105 67 T CA 0.863 62.992 62.100 0.048 0.000 1.104 67 T CB -0.345 68.520 68.868 -0.006 0.000 0.925 67 T HN 0.710 nan 8.240 nan 0.000 0.498 68 N N -0.235 118.590 118.700 0.209 0.000 2.073 68 N HA 0.088 4.828 4.740 -0.000 0.000 0.227 68 N C 0.306 176.091 175.510 0.457 0.000 1.367 68 N CA 0.186 53.483 53.050 0.411 0.000 0.775 68 N CB -0.075 38.579 38.487 0.278 0.000 1.234 68 N HN 0.272 nan 8.380 nan 0.000 0.512 69 V N -0.706 119.362 119.914 0.257 0.000 4.112 69 V HA -0.300 3.820 4.120 -0.000 0.000 0.233 69 V C -0.573 175.609 176.094 0.147 0.000 0.458 69 V CA 1.061 63.430 62.300 0.115 0.000 0.909 69 V CB -3.105 28.658 31.823 -0.100 0.000 0.963 69 V HN 0.343 nan 8.190 nan 0.000 1.260 70 Y N -0.246 120.099 120.300 0.076 0.000 2.316 70 Y HA 0.582 5.132 4.550 -0.000 0.000 0.331 70 Y C 0.821 176.821 175.900 0.167 0.000 1.083 70 Y CA -1.336 56.821 58.100 0.094 0.000 1.206 70 Y CB 0.932 39.458 38.460 0.110 0.000 1.195 70 Y HN 0.254 nan 8.280 nan 0.000 0.497 71 I N 5.202 125.883 120.570 0.186 0.000 2.452 71 I HA -0.053 4.117 4.170 -0.000 0.000 0.287 71 I C 0.811 177.227 176.117 0.499 0.000 1.079 71 I CA 0.082 61.557 61.300 0.292 0.000 1.387 71 I CB 0.767 38.909 38.000 0.237 0.000 1.404 71 I HN 0.692 nan 8.210 nan 0.000 0.522 72 M N 4.370 124.230 119.600 0.434 0.000 2.545 72 M HA 0.303 4.782 4.480 -0.000 0.000 0.264 72 M C 0.832 177.344 176.300 0.354 0.000 1.155 72 M CA 0.316 55.908 55.300 0.487 0.000 1.162 72 M CB -0.241 32.587 32.600 0.381 0.000 1.330 72 M HN 0.725 nan 8.290 nan 0.000 0.479 73 G N -0.579 108.311 108.800 0.151 0.000 2.340 73 G HA2 0.466 4.426 3.960 -0.000 0.000 0.299 73 G HA3 0.466 4.426 3.960 -0.000 0.000 0.299 73 G C -2.214 172.714 174.900 0.046 0.000 1.291 73 G CA -0.643 44.346 45.100 -0.185 0.000 0.841 73 G HN 0.246 nan 8.290 nan 0.000 0.500 74 Y N -2.073 118.045 120.300 -0.303 0.000 2.670 74 Y HA 0.848 5.398 4.550 -0.000 0.000 0.334 74 Y C -1.444 174.013 175.900 -0.738 0.000 1.185 74 Y CA -1.720 56.177 58.100 -0.337 0.000 1.053 74 Y CB 1.687 40.007 38.460 -0.234 0.000 1.298 74 Y HN 0.858 nan 8.280 nan 0.000 0.459 75 L N 2.159 122.863 121.223 -0.865 0.000 2.362 75 L HA 0.998 5.338 4.340 -0.000 0.000 0.275 75 L C -1.139 175.566 176.870 -0.275 0.000 0.998 75 L CA -0.724 53.623 54.840 -0.822 0.000 0.820 75 L CB 1.759 43.096 42.059 -1.203 0.000 1.270 75 L HN 1.013 nan 8.230 nan 0.000 0.415 76 A N 3.651 126.419 122.820 -0.086 0.000 2.335 76 A HA 0.626 4.946 4.320 -0.000 0.000 0.304 76 A C 0.114 177.685 177.584 -0.023 0.000 1.118 76 A CA 0.207 52.248 52.037 0.007 0.000 0.757 76 A CB 0.811 19.892 19.000 0.136 0.000 1.188 76 A HN 0.994 nan 8.150 nan 0.000 0.460 77 D N 1.682 122.053 120.400 -0.048 0.000 4.334 77 D HA -0.300 4.340 4.640 -0.000 0.000 0.183 77 D C 1.123 177.389 176.300 -0.057 0.000 0.667 77 D CA 3.992 57.971 54.000 -0.035 0.000 1.106 77 D CB -0.878 39.922 40.800 -0.000 0.000 0.544 77 D HN 1.004 nan 8.370 nan 0.000 0.458 78 T N -3.024 111.494 114.554 -0.060 0.000 3.132 78 T HA 0.476 4.826 4.350 -0.000 0.000 0.274 78 T C 0.146 174.765 174.700 -0.136 0.000 1.011 78 T CA 0.278 62.332 62.100 -0.078 0.000 0.899 78 T CB 0.471 69.310 68.868 -0.049 0.000 1.089 78 T HN 0.308 nan 8.240 nan 0.000 0.543 79 T N 2.880 117.315 114.554 -0.198 0.000 2.824 79 T HA 0.624 4.974 4.350 -0.000 0.000 0.282 79 T C -0.187 174.173 174.700 -0.567 0.000 0.993 79 T CA -0.701 61.167 62.100 -0.386 0.000 0.967 79 T CB 1.760 70.379 68.868 -0.414 0.000 0.960 79 T HN 0.412 nan 8.240 nan 0.000 0.441 80 S N 2.279 117.613 115.700 -0.611 0.000 2.565 80 S HA 0.759 5.229 4.470 -0.000 0.000 0.290 80 S C -1.325 172.692 174.600 -0.971 0.000 1.150 80 S CA -0.778 57.012 58.200 -0.683 0.000 1.058 80 S CB 0.633 63.694 63.200 -0.232 0.000 1.032 80 S HN 0.601 nan 8.310 nan 0.000 0.510 81 Y N 0.284 120.011 120.300 -0.956 0.000 2.442 81 Y HA 0.689 5.239 4.550 -0.000 0.000 0.344 81 Y C -0.884 174.483 175.900 -0.888 0.000 0.976 81 Y CA -1.053 56.549 58.100 -0.829 0.000 1.040 81 Y CB 1.582 39.376 38.460 -1.111 0.000 1.228 81 Y HN 0.691 nan 8.280 nan 0.000 0.451 82 F N 1.819 121.650 119.950 -0.198 0.000 2.576 82 F HA 0.529 5.055 4.527 -0.000 0.000 0.313 82 F C -0.672 175.084 175.800 -0.073 0.000 1.078 82 F CA -1.235 56.684 58.000 -0.136 0.000 0.921 82 F CB 1.185 40.148 39.000 -0.061 0.000 1.232 82 F HN 0.242 nan 8.300 nan 0.000 0.459 83 F N 1.314 121.451 119.950 0.312 0.000 2.545 83 F HA 0.027 4.553 4.527 -0.000 0.000 0.348 83 F C 1.140 177.045 175.800 0.176 0.000 1.163 83 F CA -0.163 57.986 58.000 0.247 0.000 1.331 83 F CB 0.314 39.477 39.000 0.271 0.000 1.138 83 F HN 0.406 nan 8.300 nan 0.000 0.602 84 N N 3.083 121.994 118.700 0.352 0.000 2.807 84 N HA 0.100 4.840 4.740 -0.000 0.000 0.259 84 N C -1.163 174.456 175.510 0.182 0.000 1.149 84 N CA 0.010 53.179 53.050 0.198 0.000 1.042 84 N CB -0.188 38.376 38.487 0.128 0.000 1.367 84 N HN 0.783 nan 8.380 nan 0.000 0.516 85 E N 1.870 122.174 120.200 0.174 0.000 2.388 85 E HA 0.246 4.595 4.350 -0.000 0.000 0.280 85 E C -2.720 173.942 176.600 0.102 0.000 1.019 85 E CA -1.555 54.923 56.400 0.130 0.000 0.806 85 E CB 1.174 30.960 29.700 0.144 0.000 1.246 85 E HN 0.002 nan 8.360 nan 0.000 0.443 86 P HA -0.263 nan 4.420 nan 0.000 0.216 86 P C 1.276 178.611 177.300 0.059 0.000 1.157 86 P CA 2.815 65.943 63.100 0.046 0.000 0.880 86 P CB 0.059 31.780 31.700 0.035 0.000 0.791 87 A N -0.417 122.455 122.820 0.086 0.000 1.933 87 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 87 A C 2.306 179.977 177.584 0.144 0.000 1.175 87 A CA 2.000 54.108 52.037 0.118 0.000 0.628 87 A CB -1.525 17.547 19.000 0.121 0.000 0.814 87 A HN 0.209 nan 8.150 nan 0.000 0.444 88 A N -0.295 122.629 122.820 0.172 0.000 1.930 88 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 88 A C 1.954 179.506 177.584 -0.054 0.000 1.175 88 A CA 2.011 54.164 52.037 0.193 0.000 0.627 88 A CB -0.386 18.826 19.000 0.353 0.000 0.815 88 A HN 0.524 nan 8.150 nan 0.000 0.443 89 E N -0.069 120.098 120.200 -0.054 0.000 2.106 89 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 89 E C 1.733 178.216 176.600 -0.194 0.000 0.984 89 E CA 1.208 57.504 56.400 -0.174 0.000 0.806 89 E CB -0.442 29.209 29.700 -0.082 0.000 0.750 89 E HN 0.387 nan 8.360 nan 0.000 0.458 90 L N 0.381 121.564 121.223 -0.067 0.000 2.046 90 L HA 0.028 4.368 4.340 -0.000 0.000 0.208 90 L C 2.225 179.080 176.870 -0.024 0.000 1.077 90 L CA 2.175 57.013 54.840 -0.003 0.000 0.747 90 L CB -1.130 41.003 42.059 0.124 0.000 0.896 90 L HN 0.184 nan 8.230 nan 0.000 0.432 91 A N -0.735 122.035 122.820 -0.083 0.000 1.948 91 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 91 A C 2.452 179.747 177.584 -0.482 0.000 1.177 91 A CA 2.129 53.948 52.037 -0.364 0.000 0.636 91 A CB -1.195 17.587 19.000 -0.364 0.000 0.815 91 A HN 0.692 nan 8.150 nan 0.000 0.449 92 S N -0.614 114.648 115.700 -0.730 0.000 2.442 92 S HA -0.233 4.237 4.470 -0.000 0.000 0.236 92 S C 1.759 176.064 174.600 -0.491 0.000 1.007 92 S CA 1.373 59.038 58.200 -0.892 0.000 0.965 92 S CB -0.495 62.035 63.200 -1.117 0.000 0.773 92 S HN 0.704 nan 8.310 nan 0.000 0.504 93 Q N -0.606 118.902 119.800 -0.487 0.000 2.291 93 Q HA -0.011 4.329 4.340 -0.000 0.000 0.205 93 Q C 1.002 176.554 176.000 -0.746 0.000 0.970 93 Q CA 1.368 56.801 55.803 -0.616 0.000 0.876 93 Q CB -0.144 28.108 28.738 -0.811 0.000 0.935 93 Q HN 0.840 nan 8.270 nan 0.000 0.455 94 Y N -1.572 118.639 120.300 -0.148 0.000 2.535 94 Y HA 0.141 4.691 4.550 -0.000 0.000 0.264 94 Y C 0.643 176.457 175.900 -0.144 0.000 1.087 94 Y CA -0.524 57.527 58.100 -0.082 0.000 1.285 94 Y CB 0.806 39.301 38.460 0.059 0.000 1.200 94 Y HN -0.147 nan 8.280 nan 0.000 0.514 95 V N -4.393 115.416 119.914 -0.175 0.000 2.864 95 V HA 0.479 4.598 4.120 -0.000 0.000 0.314 95 V C -0.339 175.633 176.094 -0.203 0.000 1.073 95 V CA -1.709 60.383 62.300 -0.346 0.000 0.956 95 V CB 1.454 32.763 31.823 -0.857 0.000 1.023 95 V HN 0.239 nan 8.190 nan 0.000 0.435 96 F N 0.358 120.363 119.950 0.093 0.000 3.080 96 F HA -0.145 4.381 4.527 -0.000 0.000 0.292 96 F C 1.375 177.201 175.800 0.044 0.000 0.891 96 F CA 0.653 58.690 58.000 0.061 0.000 1.086 96 F CB -1.889 37.134 39.000 0.037 0.000 1.095 96 F HN 0.680 nan 8.300 nan 0.000 0.633 97 R N 1.320 121.904 120.500 0.140 0.000 2.237 97 R HA -0.110 4.230 4.340 -0.000 0.000 0.219 97 R C 1.832 178.166 176.300 0.056 0.000 1.080 97 R CA 1.432 57.569 56.100 0.061 0.000 0.995 97 R CB -0.592 29.716 30.300 0.013 0.000 0.875 97 R HN 0.698 nan 8.270 nan 0.000 0.462 98 D N 0.051 120.501 120.400 0.082 0.000 2.347 98 D HA -0.018 4.622 4.640 -0.000 0.000 0.215 98 D C 0.328 176.647 176.300 0.030 0.000 0.976 98 D CA 0.088 54.120 54.000 0.054 0.000 0.884 98 D CB -0.041 40.799 40.800 0.068 0.000 0.915 98 D HN -0.037 nan 8.370 nan 0.000 0.526 99 A N 1.070 123.911 122.820 0.034 0.000 2.462 99 A HA 0.136 4.456 4.320 -0.000 0.000 0.243 99 A C 1.335 178.895 177.584 -0.040 0.000 1.076 99 A CA -0.388 51.634 52.037 -0.024 0.000 0.773 99 A CB 0.407 19.374 19.000 -0.055 0.000 1.010 99 A HN 0.057 nan 8.150 nan 0.000 0.493 100 R N 0.405 120.869 120.500 -0.060 0.000 2.148 100 R HA -0.045 4.295 4.340 -0.000 0.000 0.223 100 R C 0.530 176.783 176.300 -0.079 0.000 1.088 100 R CA 1.285 57.350 56.100 -0.058 0.000 0.985 100 R CB -0.048 30.221 30.300 -0.052 0.000 0.880 100 R HN 0.861 nan 8.270 nan 0.000 0.451 101 R N 0.086 120.514 120.500 -0.121 0.000 2.764 101 R HA 0.381 4.720 4.340 -0.000 0.000 0.270 101 R C -1.276 174.906 176.300 -0.196 0.000 1.014 101 R CA -0.876 55.139 56.100 -0.142 0.000 0.904 101 R CB 1.451 31.658 30.300 -0.155 0.000 1.236 101 R HN -0.250 nan 8.270 nan 0.000 0.466 102 K N 2.333 122.629 120.400 -0.174 0.000 2.426 102 K HA 0.471 4.790 4.320 -0.000 0.000 0.254 102 K C -1.259 175.216 176.600 -0.209 0.000 0.936 102 K CA -0.657 55.538 56.287 -0.153 0.000 0.801 102 K CB 1.493 33.973 32.500 -0.033 0.000 1.139 102 K HN 0.664 nan 8.250 nan 0.000 0.424 103 I N 2.579 122.958 120.570 -0.319 0.000 2.465 103 I HA 0.193 4.362 4.170 -0.000 0.000 0.291 103 I C -0.274 175.758 176.117 -0.141 0.000 1.014 103 I CA -0.708 60.411 61.300 -0.301 0.000 1.093 103 I CB 2.380 40.052 38.000 -0.547 0.000 1.267 103 I HN 0.479 nan 8.210 nan 0.000 0.431 104 T N 6.894 121.403 114.554 -0.075 0.000 2.749 104 T HA 0.472 4.822 4.350 -0.000 0.000 0.287 104 T C 0.081 174.760 174.700 -0.035 0.000 0.970 104 T CA -0.474 61.623 62.100 -0.005 0.000 0.980 104 T CB 0.610 69.480 68.868 0.004 0.000 0.924 104 T HN 0.261 nan 8.240 nan 0.000 0.456 105 L N 5.340 126.545 121.223 -0.030 0.000 2.461 105 L HA 0.179 4.519 4.340 -0.000 0.000 0.272 105 L C -1.147 175.571 176.870 -0.254 0.000 1.197 105 L CA -1.719 53.026 54.840 -0.157 0.000 0.836 105 L CB 0.540 42.495 42.059 -0.173 0.000 1.105 105 L HN 0.445 nan 8.230 nan 0.000 0.477 106 P HA -0.108 nan 4.420 nan 0.000 0.228 106 P C -1.152 176.073 177.300 -0.125 0.000 1.151 106 P CA 1.164 64.145 63.100 -0.197 0.000 0.770 106 P CB 0.019 31.659 31.700 -0.100 0.000 0.786 107 Y N -2.961 117.467 120.300 0.214 0.000 2.633 107 Y HA 0.686 5.235 4.550 -0.000 0.000 0.339 107 Y C 0.570 176.613 175.900 0.239 0.000 1.045 107 Y CA -2.356 55.859 58.100 0.191 0.000 1.098 107 Y CB 0.102 38.666 38.460 0.173 0.000 1.296 107 Y HN -0.306 nan 8.280 nan 0.000 0.494 108 S N -0.828 115.089 115.700 0.362 0.000 2.713 108 S HA 0.549 5.019 4.470 -0.000 0.000 0.277 108 S C 0.935 175.505 174.600 -0.050 0.000 1.168 108 S CA -0.274 58.056 58.200 0.216 0.000 0.994 108 S CB 0.948 64.220 63.200 0.119 0.000 1.054 108 S HN 1.246 nan 8.310 nan 0.000 0.555 109 G N 0.112 108.613 108.800 -0.498 0.000 3.088 109 G HA2 0.144 4.104 3.960 -0.000 0.000 0.212 109 G HA3 0.144 4.104 3.960 -0.000 0.000 0.212 109 G C 0.177 174.744 174.900 -0.555 0.000 1.173 109 G CA -0.406 43.945 45.100 -1.250 0.000 0.779 109 G HN 0.876 nan 8.290 nan 0.000 0.540 110 N N -1.730 116.827 118.700 -0.237 0.000 2.495 110 N HA 0.255 4.995 4.740 -0.000 0.000 0.280 110 N C 0.630 176.099 175.510 -0.068 0.000 1.168 110 N CA -0.893 52.065 53.050 -0.154 0.000 0.978 110 N CB 0.826 39.303 38.487 -0.018 0.000 1.191 110 N HN -0.092 nan 8.380 nan 0.000 0.497 111 Y N -0.528 119.742 120.300 -0.051 0.000 2.151 111 Y HA -0.186 4.364 4.550 -0.000 0.000 0.284 111 Y C 2.215 178.088 175.900 -0.044 0.000 1.166 111 Y CA 1.341 59.409 58.100 -0.053 0.000 1.163 111 Y CB -0.524 37.920 38.460 -0.026 0.000 0.974 111 Y HN 0.760 nan 8.280 nan 0.000 0.511 112 E N -0.252 120.031 120.200 0.139 0.000 2.038 112 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 112 E C 2.315 178.941 176.600 0.044 0.000 1.000 112 E CA 1.019 57.464 56.400 0.075 0.000 0.803 112 E CB 0.120 29.860 29.700 0.067 0.000 0.750 112 E HN 0.209 nan 8.360 nan 0.000 0.448 113 R N 0.209 120.732 120.500 0.038 0.000 2.115 113 R HA -0.066 4.274 4.340 -0.000 0.000 0.230 113 R C 2.446 178.720 176.300 -0.044 0.000 1.111 113 R CA 0.608 56.728 56.100 0.034 0.000 0.976 113 R CB -0.643 29.706 30.300 0.081 0.000 0.870 113 R HN 0.313 nan 8.270 nan 0.000 0.445 114 L N 0.556 121.725 121.223 -0.090 0.000 2.156 114 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 114 L C 2.405 179.198 176.870 -0.128 0.000 1.095 114 L CA 1.175 55.891 54.840 -0.206 0.000 0.770 114 L CB -0.252 41.739 42.059 -0.114 0.000 0.914 114 L HN 0.179 nan 8.230 nan 0.000 0.439 115 Q N -0.214 119.557 119.800 -0.048 0.000 2.123 115 Q HA -0.127 4.212 4.340 -0.000 0.000 0.199 115 Q C 2.302 178.281 176.000 -0.035 0.000 0.966 115 Q CA 1.179 56.956 55.803 -0.043 0.000 0.845 115 Q CB 0.018 28.739 28.738 -0.029 0.000 0.907 115 Q HN 0.500 nan 8.270 nan 0.000 0.439 116 I N 0.797 121.356 120.570 -0.018 0.000 2.127 116 I HA -0.317 3.853 4.170 -0.000 0.000 0.241 116 I C 2.450 178.568 176.117 0.002 0.000 1.075 116 I CA 1.185 62.486 61.300 0.003 0.000 1.334 116 I CB -0.443 37.573 38.000 0.027 0.000 1.040 116 I HN 0.179 nan 8.210 nan 0.000 0.405 117 A N 0.597 123.408 122.820 -0.016 0.000 1.902 117 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 117 A C 2.487 180.060 177.584 -0.019 0.000 1.181 117 A CA 1.934 53.974 52.037 0.005 0.000 0.623 117 A CB -0.864 18.102 19.000 -0.057 0.000 0.818 117 A HN 0.465 nan 8.150 nan 0.000 0.443 118 A N -2.307 120.471 122.820 -0.070 0.000 2.015 118 A HA 0.325 4.645 4.320 -0.000 0.000 0.219 118 A C 2.203 179.771 177.584 -0.026 0.000 1.163 118 A CA 1.743 53.750 52.037 -0.050 0.000 0.646 118 A CB -0.810 18.149 19.000 -0.068 0.000 0.806 118 A HN 1.897 nan 8.150 nan 0.000 0.448 119 G N -1.649 107.138 108.800 -0.021 0.000 2.279 119 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.223 119 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.223 119 G C 0.296 175.185 174.900 -0.018 0.000 1.015 119 G CA 0.407 45.499 45.100 -0.012 0.000 0.621 119 G HN 0.599 nan 8.290 nan 0.000 0.506 120 K N 1.744 122.127 120.400 -0.028 0.000 2.267 120 K HA 0.560 4.880 4.320 -0.000 0.000 0.246 120 K C -2.518 174.056 176.600 -0.042 0.000 0.954 120 K CA -1.956 54.312 56.287 -0.032 0.000 0.824 120 K CB 2.744 35.223 32.500 -0.035 0.000 1.167 120 K HN 0.079 nan 8.250 nan 0.000 0.431 121 P HA -0.006 nan 4.420 nan 0.000 0.272 121 P C -0.172 177.078 177.300 -0.084 0.000 1.223 121 P CA -0.089 62.974 63.100 -0.061 0.000 0.784 121 P CB 0.679 32.348 31.700 -0.051 0.000 0.923 122 R N 2.346 122.768 120.500 -0.130 0.000 2.280 122 R HA -0.077 4.263 4.340 -0.000 0.000 0.207 122 R C 1.206 177.434 176.300 -0.119 0.000 1.043 122 R CA 0.977 56.987 56.100 -0.149 0.000 1.006 122 R CB -0.532 29.611 30.300 -0.262 0.000 0.885 122 R HN 0.449 nan 8.270 nan 0.000 0.467 123 E N 2.001 122.140 120.200 -0.101 0.000 2.478 123 E HA -0.129 4.221 4.350 -0.000 0.000 0.198 123 E C 0.445 177.012 176.600 -0.055 0.000 1.046 123 E CA 0.781 57.136 56.400 -0.074 0.000 0.870 123 E CB 0.012 29.675 29.700 -0.062 0.000 0.818 123 E HN 0.473 nan 8.360 nan 0.000 0.527 124 K N 0.669 121.037 120.400 -0.054 0.000 2.387 124 K HA 0.348 4.668 4.320 -0.000 0.000 0.203 124 K C 0.195 176.769 176.600 -0.042 0.000 1.030 124 K CA -0.121 56.142 56.287 -0.041 0.000 1.099 124 K CB 0.846 33.325 32.500 -0.035 0.000 0.863 124 K HN 0.081 nan 8.250 nan 0.000 0.529 125 I N 3.135 123.674 120.570 -0.052 0.000 2.330 125 I HA 0.213 4.383 4.170 -0.000 0.000 0.289 125 I C -2.498 173.591 176.117 -0.046 0.000 1.001 125 I CA -2.651 58.620 61.300 -0.048 0.000 1.193 125 I CB 1.285 39.251 38.000 -0.057 0.000 1.345 125 I HN -0.267 nan 8.210 nan 0.000 0.461 126 P HA 0.143 nan 4.420 nan 0.000 0.267 126 P C -0.595 176.680 177.300 -0.041 0.000 1.209 126 P CA 0.152 63.230 63.100 -0.036 0.000 0.763 126 P CB 0.325 32.008 31.700 -0.027 0.000 0.816 127 I N 0.221 120.764 120.570 -0.046 0.000 2.910 127 I HA 0.978 5.148 4.170 -0.000 0.000 0.310 127 I C 0.317 176.396 176.117 -0.065 0.000 1.043 127 I CA -0.883 60.386 61.300 -0.052 0.000 1.053 127 I CB 2.343 40.313 38.000 -0.049 0.000 1.242 127 I HN 0.514 nan 8.210 nan 0.000 0.452 128 G N 2.323 111.073 108.800 -0.083 0.000 2.327 128 G HA2 0.175 4.135 3.960 -0.000 0.000 0.291 128 G HA3 0.175 4.135 3.960 -0.000 0.000 0.291 128 G C -0.368 174.455 174.900 -0.129 0.000 1.290 128 G CA -0.781 44.248 45.100 -0.117 0.000 0.857 128 G HN 0.638 nan 8.290 nan 0.000 0.520 129 L N 0.262 121.394 121.223 -0.152 0.000 2.209 129 L HA 0.106 4.446 4.340 -0.000 0.000 0.207 129 L C -0.521 176.322 176.870 -0.045 0.000 1.094 129 L CA 0.706 55.483 54.840 -0.104 0.000 0.790 129 L CB -0.696 41.297 42.059 -0.109 0.000 0.932 129 L HN 0.320 nan 8.230 nan 0.000 0.447 130 P HA -0.132 nan 4.420 nan 0.000 0.217 130 P C 1.487 178.770 177.300 -0.029 0.000 1.150 130 P CA 1.517 64.660 63.100 0.071 0.000 0.832 130 P CB 0.090 31.867 31.700 0.129 0.000 0.787 131 A N -0.697 122.099 122.820 -0.040 0.000 1.929 131 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 131 A C 2.075 179.611 177.584 -0.080 0.000 1.176 131 A CA 1.125 53.130 52.037 -0.054 0.000 0.628 131 A CB -1.584 17.388 19.000 -0.047 0.000 0.816 131 A HN 0.135 nan 8.150 nan 0.000 0.444 132 L N 0.668 121.839 121.223 -0.086 0.000 2.046 132 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 132 L C 1.947 178.722 176.870 -0.159 0.000 1.077 132 L CA 2.796 57.583 54.840 -0.088 0.000 0.747 132 L CB -0.797 41.244 42.059 -0.030 0.000 0.896 132 L HN 0.544 nan 8.230 nan 0.000 0.432 133 D N -1.580 118.665 120.400 -0.257 0.000 2.116 133 D HA -0.254 4.386 4.640 -0.000 0.000 0.193 133 D C 2.287 178.433 176.300 -0.257 0.000 0.998 133 D CA 1.618 55.372 54.000 -0.411 0.000 0.836 133 D CB -0.161 40.139 40.800 -0.835 0.000 0.951 133 D HN 0.393 nan 8.370 nan 0.000 0.449 134 S N -1.063 114.534 115.700 -0.171 0.000 2.356 134 S HA -0.154 4.316 4.470 -0.000 0.000 0.223 134 S C 2.131 176.664 174.600 -0.112 0.000 1.032 134 S CA 1.579 59.716 58.200 -0.105 0.000 1.005 134 S CB -0.738 62.422 63.200 -0.066 0.000 0.867 134 S HN 0.428 nan 8.310 nan 0.000 0.449 135 A N 1.450 124.197 122.820 -0.120 0.000 1.908 135 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 135 A C 2.123 179.600 177.584 -0.178 0.000 1.181 135 A CA 1.755 53.711 52.037 -0.134 0.000 0.627 135 A CB -0.882 18.046 19.000 -0.119 0.000 0.818 135 A HN 0.645 nan 8.150 nan 0.000 0.445 136 I N -0.542 119.917 120.570 -0.185 0.000 2.226 136 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 136 I C 2.693 178.681 176.117 -0.215 0.000 1.100 136 I CA 1.479 62.653 61.300 -0.211 0.000 1.374 136 I CB -0.351 37.531 38.000 -0.196 0.000 1.057 136 I HN 0.223 nan 8.210 nan 0.000 0.413 137 S N 0.040 115.635 115.700 -0.176 0.000 2.382 137 S HA -0.170 4.300 4.470 -0.000 0.000 0.228 137 S C 2.069 176.561 174.600 -0.181 0.000 1.027 137 S CA 1.865 59.975 58.200 -0.151 0.000 0.991 137 S CB -0.302 62.858 63.200 -0.067 0.000 0.823 137 S HN 0.460 nan 8.310 nan 0.000 0.469 138 T N 2.662 117.132 114.554 -0.139 0.000 2.708 138 T HA 0.027 4.377 4.350 -0.000 0.000 0.266 138 T C 1.635 176.219 174.700 -0.193 0.000 1.037 138 T CA 0.980 63.012 62.100 -0.114 0.000 1.146 138 T CB -0.359 68.451 68.868 -0.097 0.000 0.865 138 T HN 0.284 nan 8.240 nan 0.000 0.435 139 L N 0.512 121.582 121.223 -0.257 0.000 2.362 139 L HA 0.080 4.419 4.340 -0.000 0.000 0.219 139 L C 2.203 178.928 176.870 -0.242 0.000 1.134 139 L CA 0.502 55.163 54.840 -0.298 0.000 0.807 139 L CB -0.474 41.277 42.059 -0.514 0.000 0.927 139 L HN 0.261 nan 8.230 nan 0.000 0.447 140 L N -0.954 120.060 121.223 -0.349 0.000 2.217 140 L HA -0.106 4.234 4.340 -0.000 0.000 0.211 140 L C 0.064 176.683 176.870 -0.418 0.000 1.107 140 L CA 0.683 55.281 54.840 -0.404 0.000 0.783 140 L CB -0.194 41.519 42.059 -0.577 0.000 0.919 140 L HN 0.406 nan 8.230 nan 0.000 0.442 141 H N -3.067 116.006 119.070 0.005 0.000 2.970 141 H HA 0.204 4.760 4.556 -0.000 0.000 0.315 141 H C -0.873 174.480 175.328 0.041 0.000 0.992 141 H CA -0.968 55.109 56.048 0.048 0.000 1.363 141 H CB 0.312 30.087 29.762 0.023 0.000 1.532 141 H HN -0.103 nan 8.280 nan 0.000 0.514 142 Y N 2.985 123.308 120.300 0.039 0.000 2.895 142 Y HA 0.074 4.624 4.550 -0.000 0.000 0.334 142 Y C -0.207 175.718 175.900 0.042 0.000 1.261 142 Y CA 0.688 58.783 58.100 -0.008 0.000 1.560 142 Y CB 0.289 38.824 38.460 0.124 0.000 1.253 142 Y HN 0.751 nan 8.280 nan 0.000 0.582 143 D N 3.348 123.351 120.400 -0.662 0.000 2.688 143 D HA 0.089 4.729 4.640 -0.000 0.000 0.210 143 D C 0.116 176.094 176.300 -0.536 0.000 1.333 143 D CA 0.192 53.839 54.000 -0.587 0.000 0.920 143 D CB 1.086 41.752 40.800 -0.222 0.000 1.554 143 D HN 0.502 nan 8.370 nan 0.000 0.579 144 S N 1.436 116.823 115.700 -0.521 0.000 2.461 144 S HA -0.074 4.396 4.470 -0.000 0.000 0.228 144 S C 1.447 176.139 174.600 0.154 0.000 1.005 144 S CA 1.134 59.298 58.200 -0.061 0.000 0.942 144 S CB -0.078 63.161 63.200 0.065 0.000 0.776 144 S HN 0.445 nan 8.310 nan 0.000 0.514 145 T N 2.617 117.196 114.554 0.042 0.000 2.809 145 T HA 0.213 4.562 4.350 -0.000 0.000 0.260 145 T C 2.253 176.966 174.700 0.020 0.000 1.039 145 T CA 1.131 63.265 62.100 0.057 0.000 1.141 145 T CB -0.734 68.145 68.868 0.018 0.000 0.869 145 T HN 0.582 nan 8.240 nan 0.000 0.437 146 A N 1.546 124.355 122.820 -0.019 0.000 1.930 146 A HA 0.242 4.561 4.320 -0.000 0.000 0.217 146 A C 2.626 180.194 177.584 -0.027 0.000 1.175 146 A CA 1.654 53.672 52.037 -0.031 0.000 0.627 146 A CB -1.049 17.922 19.000 -0.048 0.000 0.815 146 A HN 0.496 nan 8.150 nan 0.000 0.443 147 A N -0.050 122.769 122.820 -0.001 0.000 1.933 147 A HA 0.164 4.484 4.320 -0.000 0.000 0.218 147 A C 2.480 180.107 177.584 0.073 0.000 1.175 147 A CA 1.974 54.033 52.037 0.037 0.000 0.628 147 A CB -0.939 18.151 19.000 0.151 0.000 0.814 147 A HN 1.014 nan 8.150 nan 0.000 0.444 148 A N -0.485 122.371 122.820 0.060 0.000 1.902 148 A HA 0.111 4.430 4.320 -0.000 0.000 0.217 148 A C 2.391 179.931 177.584 -0.074 0.000 1.181 148 A CA 1.967 53.933 52.037 -0.119 0.000 0.623 148 A CB -1.310 17.514 19.000 -0.292 0.000 0.818 148 A HN 0.702 nan 8.150 nan 0.000 0.443 149 G N -0.791 107.978 108.800 -0.051 0.000 2.394 149 G HA2 0.090 4.049 3.960 -0.000 0.000 0.215 149 G HA3 0.090 4.049 3.960 -0.000 0.000 0.215 149 G C 1.729 176.604 174.900 -0.041 0.000 1.165 149 G CA 1.258 46.331 45.100 -0.045 0.000 0.784 149 G HN 0.771 nan 8.290 nan 0.000 0.535 150 A N 0.588 123.378 122.820 -0.050 0.000 1.933 150 A HA 0.109 4.429 4.320 -0.000 0.000 0.218 150 A C 2.402 179.946 177.584 -0.067 0.000 1.175 150 A CA 1.156 53.149 52.037 -0.073 0.000 0.628 150 A CB -0.377 18.556 19.000 -0.111 0.000 0.814 150 A HN 0.349 nan 8.150 nan 0.000 0.444 151 L N -0.768 120.435 121.223 -0.035 0.000 2.141 151 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 151 L C 2.487 179.394 176.870 0.061 0.000 1.094 151 L CA 0.676 55.530 54.840 0.022 0.000 0.763 151 L CB -0.444 41.707 42.059 0.154 0.000 0.908 151 L HN 0.367 nan 8.230 nan 0.000 0.437 152 L N -1.021 120.230 121.223 0.046 0.000 2.042 152 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 152 L C 2.516 179.410 176.870 0.040 0.000 1.076 152 L CA 0.985 55.867 54.840 0.069 0.000 0.749 152 L CB -0.511 41.553 42.059 0.008 0.000 0.893 152 L HN 0.060 nan 8.230 nan 0.000 0.432 153 V N -0.149 119.764 119.914 -0.001 0.000 2.261 153 V HA -0.317 3.803 4.120 -0.000 0.000 0.246 153 V C 2.387 178.485 176.094 0.007 0.000 1.047 153 V CA 1.875 64.168 62.300 -0.012 0.000 1.015 153 V CB -0.481 31.321 31.823 -0.036 0.000 0.642 153 V HN 0.334 nan 8.190 nan 0.000 0.446 154 L N -0.118 121.104 121.223 -0.001 0.000 2.013 154 L HA -0.197 4.142 4.340 -0.000 0.000 0.212 154 L C 2.180 179.077 176.870 0.045 0.000 1.073 154 L CA 2.024 56.869 54.840 0.009 0.000 0.753 154 L CB -0.454 41.582 42.059 -0.038 0.000 0.890 154 L HN 0.235 nan 8.230 nan 0.000 0.432 155 I N -0.982 119.623 120.570 0.058 0.000 2.179 155 I HA -0.320 3.850 4.170 -0.000 0.000 0.242 155 I C 2.509 178.660 176.117 0.057 0.000 1.088 155 I CA 1.478 62.805 61.300 0.046 0.000 1.357 155 I CB -0.386 37.645 38.000 0.052 0.000 1.051 155 I HN 0.386 nan 8.210 nan 0.000 0.409 156 Q N -0.047 119.806 119.800 0.089 0.000 2.167 156 Q HA -0.162 4.177 4.340 -0.000 0.000 0.202 156 Q C 2.101 178.140 176.000 0.065 0.000 0.970 156 Q CA 2.002 57.850 55.803 0.075 0.000 0.855 156 Q CB -0.179 28.585 28.738 0.043 0.000 0.911 156 Q HN 0.637 nan 8.270 nan 0.000 0.438 157 T N -3.203 111.395 114.554 0.073 0.000 3.081 157 T HA 0.016 4.366 4.350 -0.000 0.000 0.255 157 T C 1.673 176.498 174.700 0.208 0.000 1.113 157 T CA 0.965 63.135 62.100 0.118 0.000 1.082 157 T CB 0.118 69.027 68.868 0.069 0.000 0.939 157 T HN 0.347 nan 8.240 nan 0.000 0.506 158 T N -0.538 114.095 114.554 0.132 0.000 3.478 158 T HA 0.558 4.908 4.350 -0.000 0.000 0.223 158 T C 2.321 176.996 174.700 -0.041 0.000 0.958 158 T CA 0.445 62.603 62.100 0.096 0.000 1.324 158 T CB -0.761 68.208 68.868 0.168 0.000 1.262 158 T HN 0.215 nan 8.240 nan 0.000 0.379 159 A N 1.752 124.536 122.820 -0.059 0.000 1.933 159 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 159 A C 2.327 179.795 177.584 -0.194 0.000 1.175 159 A CA 1.512 53.458 52.037 -0.151 0.000 0.628 159 A CB -0.706 18.179 19.000 -0.193 0.000 0.814 159 A HN 0.561 nan 8.150 nan 0.000 0.444 160 E N -0.256 119.888 120.200 -0.094 0.000 2.216 160 E HA 0.006 4.356 4.350 -0.000 0.000 0.192 160 E C 2.212 178.832 176.600 0.032 0.000 0.988 160 E CA 1.007 57.396 56.400 -0.018 0.000 0.834 160 E CB -0.405 29.343 29.700 0.079 0.000 0.772 160 E HN 0.586 nan 8.360 nan 0.000 0.479 161 A N 1.345 124.169 122.820 0.006 0.000 1.968 161 A HA 0.069 4.388 4.320 -0.000 0.000 0.217 161 A C 2.381 179.910 177.584 -0.092 0.000 1.169 161 A CA 1.418 53.462 52.037 0.012 0.000 0.638 161 A CB -0.325 18.712 19.000 0.061 0.000 0.812 161 A HN 0.233 nan 8.150 nan 0.000 0.446 162 A N 0.192 122.904 122.820 -0.179 0.000 1.902 162 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 162 A C 2.227 179.672 177.584 -0.231 0.000 1.181 162 A CA 1.544 53.444 52.037 -0.228 0.000 0.623 162 A CB -0.417 18.432 19.000 -0.251 0.000 0.818 162 A HN 0.541 nan 8.150 nan 0.000 0.443 163 R N -2.153 118.154 120.500 -0.322 0.000 2.115 163 R HA 0.060 4.400 4.340 -0.000 0.000 0.230 163 R C -0.667 175.288 176.300 -0.574 0.000 1.111 163 R CA 0.725 56.476 56.100 -0.582 0.000 0.976 163 R CB -0.074 29.578 30.300 -1.080 0.000 0.870 163 R HN 0.487 nan 8.270 nan 0.000 0.445 164 F N -0.496 119.419 119.950 -0.059 0.000 2.557 164 F HA 0.294 4.821 4.527 -0.000 0.000 0.316 164 F C 0.883 176.701 175.800 0.030 0.000 1.141 164 F CA -1.063 56.953 58.000 0.026 0.000 0.922 164 F CB 1.791 40.835 39.000 0.074 0.000 1.194 164 F HN -0.355 nan 8.300 nan 0.000 0.443 165 K N 1.758 122.282 120.400 0.208 0.000 2.152 165 K HA -0.243 4.076 4.320 -0.000 0.000 0.206 165 K C 1.749 178.444 176.600 0.159 0.000 1.048 165 K CA 1.684 58.047 56.287 0.127 0.000 0.933 165 K CB -0.140 32.419 32.500 0.099 0.000 0.721 165 K HN 0.767 nan 8.250 nan 0.000 0.447 166 Y N 1.145 121.508 120.300 0.104 0.000 2.181 166 Y HA -0.198 4.352 4.550 -0.000 0.000 0.288 166 Y C 1.699 177.625 175.900 0.043 0.000 1.146 166 Y CA 1.646 59.778 58.100 0.054 0.000 1.164 166 Y CB -0.014 38.455 38.460 0.015 0.000 0.982 166 Y HN 0.015 nan 8.280 nan 0.000 0.515 167 I N 0.015 120.682 120.570 0.161 0.000 2.353 167 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 167 I C 2.509 178.646 176.117 0.033 0.000 1.119 167 I CA 1.595 62.933 61.300 0.064 0.000 1.417 167 I CB -0.495 37.597 38.000 0.153 0.000 1.078 167 I HN 0.330 nan 8.210 nan 0.000 0.421 168 E N 1.031 121.273 120.200 0.071 0.000 2.085 168 E HA -0.320 4.029 4.350 -0.000 0.000 0.194 168 E C 2.153 178.810 176.600 0.094 0.000 0.994 168 E CA 1.628 58.091 56.400 0.106 0.000 0.801 168 E CB 0.042 29.744 29.700 0.004 0.000 0.743 168 E HN 0.415 nan 8.360 nan 0.000 0.453 169 Q N 0.193 119.982 119.800 -0.017 0.000 2.030 169 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 169 Q C 2.324 178.248 176.000 -0.126 0.000 0.986 169 Q CA 1.950 57.710 55.803 -0.071 0.000 0.843 169 Q CB -0.029 28.624 28.738 -0.141 0.000 0.904 169 Q HN 0.283 nan 8.270 nan 0.000 0.420 170 Q N -0.443 119.212 119.800 -0.242 0.000 2.112 170 Q HA -0.185 4.155 4.340 -0.000 0.000 0.206 170 Q C 1.909 177.830 176.000 -0.131 0.000 0.987 170 Q CA 1.130 56.790 55.803 -0.238 0.000 0.858 170 Q CB -0.126 28.432 28.738 -0.300 0.000 0.905 170 Q HN 0.440 nan 8.270 nan 0.000 0.420 171 I N 0.731 121.251 120.570 -0.084 0.000 2.439 171 I HA -0.196 3.974 4.170 -0.000 0.000 0.251 171 I C 2.211 178.208 176.117 -0.200 0.000 1.139 171 I CA 1.100 62.311 61.300 -0.149 0.000 1.438 171 I CB -1.009 36.896 38.000 -0.159 0.000 1.085 171 I HN 0.262 nan 8.210 nan 0.000 0.427 172 Q N 0.464 120.230 119.800 -0.057 0.000 2.124 172 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 172 Q C 2.026 177.981 176.000 -0.076 0.000 0.977 172 Q CA 1.316 57.101 55.803 -0.029 0.000 0.850 172 Q CB -0.051 28.731 28.738 0.074 0.000 0.901 172 Q HN 0.362 nan 8.270 nan 0.000 0.429 173 E N 0.694 120.851 120.200 -0.071 0.000 2.153 173 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 173 E C 0.631 177.187 176.600 -0.073 0.000 0.988 173 E CA 0.987 57.351 56.400 -0.060 0.000 0.811 173 E CB 0.148 29.808 29.700 -0.067 0.000 0.746 173 E HN 0.128 nan 8.360 nan 0.000 0.466 174 R N -0.629 119.803 120.500 -0.114 0.000 2.702 174 R HA 0.342 4.682 4.340 -0.000 0.000 0.314 174 R C 1.068 177.259 176.300 -0.182 0.000 1.152 174 R CA 0.313 56.345 56.100 -0.113 0.000 1.097 174 R CB 0.587 30.825 30.300 -0.103 0.000 1.343 174 R HN 0.030 nan 8.270 nan 0.000 0.575 175 A N -0.093 122.556 122.820 -0.284 0.000 2.066 175 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 175 A C 0.711 177.879 177.584 -0.694 0.000 1.157 175 A CA 1.066 52.791 52.037 -0.521 0.000 0.670 175 A CB -0.028 18.531 19.000 -0.734 0.000 0.804 175 A HN 0.396 nan 8.150 nan 0.000 0.453 176 Y N -1.902 118.402 120.300 0.007 0.000 2.626 176 Y HA 0.440 4.990 4.550 -0.000 0.000 0.248 176 Y C 0.493 176.396 175.900 0.005 0.000 1.147 176 Y CA -0.400 57.706 58.100 0.010 0.000 1.219 176 Y CB 0.567 39.025 38.460 -0.004 0.000 1.279 176 Y HN 0.202 nan 8.280 nan 0.000 0.541 177 R N 0.865 121.408 120.500 0.071 0.000 2.523 177 R HA 0.232 4.572 4.340 -0.000 0.000 0.278 177 R C -1.834 174.468 176.300 0.003 0.000 1.150 177 R CA -0.466 55.663 56.100 0.049 0.000 0.987 177 R CB 1.134 31.468 30.300 0.055 0.000 1.232 177 R HN -0.036 nan 8.270 nan 0.000 0.424 178 D N 2.337 122.736 120.400 -0.001 0.000 2.329 178 D HA 0.226 4.866 4.640 -0.000 0.000 0.246 178 D C -0.396 175.892 176.300 -0.019 0.000 1.111 178 D CA 0.238 54.225 54.000 -0.021 0.000 0.941 178 D CB 1.466 42.254 40.800 -0.019 0.000 1.169 178 D HN 0.483 nan 8.370 nan 0.000 0.441 179 E N 0.028 120.210 120.200 -0.029 0.000 2.380 179 E HA 0.270 4.619 4.350 -0.000 0.000 0.281 179 E C -0.906 175.675 176.600 -0.032 0.000 0.999 179 E CA -0.803 55.582 56.400 -0.025 0.000 0.800 179 E CB 1.882 31.568 29.700 -0.024 0.000 1.228 179 E HN 0.215 nan 8.360 nan 0.000 0.436 180 V N 1.244 121.141 119.914 -0.028 0.000 2.872 180 V HA 0.331 4.451 4.120 -0.000 0.000 0.307 180 V C -2.125 173.949 176.094 -0.032 0.000 1.072 180 V CA -0.988 61.292 62.300 -0.033 0.000 1.148 180 V CB -0.035 31.770 31.823 -0.030 0.000 0.954 180 V HN 0.565 nan 8.190 nan 0.000 0.490 181 P HA 0.159 nan 4.420 nan 0.000 0.268 181 P C 0.102 177.396 177.300 -0.010 0.000 1.205 181 P CA 0.060 63.144 63.100 -0.027 0.000 0.771 181 P CB 0.826 32.501 31.700 -0.042 0.000 0.858 182 S N 2.341 118.055 115.700 0.023 0.000 2.596 182 S HA 0.014 4.484 4.470 -0.000 0.000 0.260 182 S C 1.271 175.879 174.600 0.014 0.000 1.336 182 S CA -0.561 57.661 58.200 0.037 0.000 0.993 182 S CB -0.012 63.249 63.200 0.103 0.000 0.923 182 S HN 0.365 nan 8.310 nan 0.000 0.567 183 L N 1.036 122.257 121.223 -0.003 0.000 2.275 183 L HA 0.149 4.489 4.340 -0.000 0.000 0.215 183 L C 2.477 179.318 176.870 -0.048 0.000 1.119 183 L CA 1.791 56.614 54.840 -0.028 0.000 0.790 183 L CB -1.497 40.545 42.059 -0.028 0.000 0.919 183 L HN 0.933 nan 8.230 nan 0.000 0.443 184 A N -1.795 120.996 122.820 -0.048 0.000 1.930 184 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 184 A C 2.244 179.746 177.584 -0.137 0.000 1.175 184 A CA 2.030 53.979 52.037 -0.147 0.000 0.627 184 A CB -0.906 17.944 19.000 -0.250 0.000 0.815 184 A HN 0.437 nan 8.150 nan 0.000 0.443 185 T N 0.416 114.987 114.554 0.028 0.000 2.821 185 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 185 T C 1.748 176.408 174.700 -0.067 0.000 1.046 185 T CA 1.317 63.435 62.100 0.029 0.000 1.139 185 T CB -0.222 68.698 68.868 0.086 0.000 0.871 185 T HN 0.295 nan 8.240 nan 0.000 0.454 186 I N 1.154 121.682 120.570 -0.070 0.000 2.233 186 I HA -0.067 4.103 4.170 -0.000 0.000 0.243 186 I C 2.728 178.802 176.117 -0.071 0.000 1.093 186 I CA 0.957 62.207 61.300 -0.084 0.000 1.380 186 I CB -1.593 36.358 38.000 -0.082 0.000 1.067 186 I HN 0.222 nan 8.210 nan 0.000 0.413 187 S N 1.033 116.684 115.700 -0.081 0.000 2.359 187 S HA -0.205 4.265 4.470 -0.000 0.000 0.223 187 S C 2.088 176.626 174.600 -0.102 0.000 1.039 187 S CA 1.455 59.609 58.200 -0.076 0.000 1.042 187 S CB -0.291 62.853 63.200 -0.094 0.000 0.915 187 S HN 0.227 nan 8.310 nan 0.000 0.439 188 L N 1.857 122.938 121.223 -0.237 0.000 2.012 188 L HA -0.057 4.283 4.340 -0.000 0.000 0.210 188 L C 2.480 179.183 176.870 -0.279 0.000 1.073 188 L CA 1.960 56.510 54.840 -0.483 0.000 0.748 188 L CB -1.353 40.146 42.059 -0.934 0.000 0.891 188 L HN 0.438 nan 8.230 nan 0.000 0.431 189 E N -0.799 119.337 120.200 -0.107 0.000 2.097 189 E HA -0.247 4.103 4.350 -0.000 0.000 0.196 189 E C 1.781 178.546 176.600 0.274 0.000 1.000 189 E CA 1.379 57.878 56.400 0.165 0.000 0.804 189 E CB -0.157 29.634 29.700 0.151 0.000 0.740 189 E HN 0.499 nan 8.360 nan 0.000 0.454 190 N N -0.123 118.681 118.700 0.174 0.000 2.396 190 N HA -0.021 4.719 4.740 -0.000 0.000 0.180 190 N C 1.237 176.865 175.510 0.197 0.000 1.028 190 N CA 0.624 53.784 53.050 0.183 0.000 0.893 190 N CB 0.206 38.756 38.487 0.105 0.000 0.967 190 N HN -0.052 nan 8.380 nan 0.000 0.440 191 S N -0.484 115.340 115.700 0.207 0.000 2.556 191 S HA 0.022 4.492 4.470 -0.000 0.000 0.216 191 S C 1.199 176.005 174.600 0.342 0.000 0.970 191 S CA -0.595 57.736 58.200 0.217 0.000 0.912 191 S CB 0.134 63.425 63.200 0.153 0.000 0.790 191 S HN 0.448 nan 8.310 nan 0.000 0.504 192 W N 3.148 124.621 121.300 0.288 0.000 2.321 192 W HA -0.193 4.467 4.660 -0.000 0.000 0.306 192 W C 2.121 178.700 176.519 0.101 0.000 1.217 192 W CA 1.472 58.969 57.345 0.252 0.000 1.257 192 W CB -0.696 28.893 29.460 0.215 0.000 1.145 192 W HN 0.212 nan 8.180 nan 0.000 0.509 193 S N -0.120 115.625 115.700 0.076 0.000 2.368 193 S HA -0.100 4.369 4.470 -0.000 0.000 0.224 193 S C 2.050 176.558 174.600 -0.153 0.000 1.029 193 S CA 1.446 59.553 58.200 -0.154 0.000 0.988 193 S CB -1.242 61.937 63.200 -0.036 0.000 0.838 193 S HN 0.466 nan 8.310 nan 0.000 0.462 194 G N 1.835 110.605 108.800 -0.051 0.000 2.480 194 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.216 194 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.216 194 G C 1.382 176.198 174.900 -0.140 0.000 1.200 194 G CA 0.693 45.750 45.100 -0.072 0.000 0.782 194 G HN 0.396 nan 8.290 nan 0.000 0.554 195 L N 0.525 121.707 121.223 -0.068 0.000 1.989 195 L HA -0.144 4.196 4.340 -0.000 0.000 0.211 195 L C 3.273 180.029 176.870 -0.191 0.000 1.071 195 L CA 1.538 56.331 54.840 -0.078 0.000 0.749 195 L CB -0.329 41.808 42.059 0.131 0.000 0.890 195 L HN 0.212 nan 8.230 nan 0.000 0.431 196 S N -0.745 114.801 115.700 -0.257 0.000 2.370 196 S HA -0.261 4.209 4.470 -0.000 0.000 0.226 196 S C 1.929 176.366 174.600 -0.271 0.000 1.033 196 S CA 1.564 59.566 58.200 -0.331 0.000 1.011 196 S CB -0.188 62.654 63.200 -0.596 0.000 0.852 196 S HN 0.319 nan 8.310 nan 0.000 0.457 197 K N 0.631 120.874 120.400 -0.263 0.000 2.025 197 K HA -0.074 4.245 4.320 -0.000 0.000 0.207 197 K C 2.096 178.545 176.600 -0.251 0.000 1.049 197 K CA 1.033 57.189 56.287 -0.219 0.000 0.933 197 K CB -0.092 32.299 32.500 -0.183 0.000 0.714 197 K HN 0.187 nan 8.250 nan 0.000 0.438 198 Q N 0.542 120.104 119.800 -0.397 0.000 2.224 198 Q HA -0.076 4.264 4.340 -0.000 0.000 0.203 198 Q C 2.122 177.778 176.000 -0.573 0.000 0.970 198 Q CA 0.992 56.417 55.803 -0.629 0.000 0.865 198 Q CB -0.070 27.931 28.738 -1.229 0.000 0.922 198 Q HN 0.445 nan 8.270 nan 0.000 0.445 199 I N 0.489 120.833 120.570 -0.376 0.000 2.252 199 I HA -0.287 3.882 4.170 -0.000 0.000 0.245 199 I C 2.398 178.577 176.117 0.103 0.000 1.102 199 I CA 1.065 62.358 61.300 -0.011 0.000 1.385 199 I CB -0.166 37.865 38.000 0.052 0.000 1.064 199 I HN 0.208 nan 8.210 nan 0.000 0.414 200 Q N 0.055 119.846 119.800 -0.015 0.000 2.084 200 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 200 Q C 2.202 178.204 176.000 0.002 0.000 0.978 200 Q CA 1.297 57.093 55.803 -0.010 0.000 0.844 200 Q CB -0.058 28.639 28.738 -0.069 0.000 0.898 200 Q HN 0.327 nan 8.270 nan 0.000 0.426 201 L N 0.070 121.274 121.223 -0.031 0.000 2.141 201 L HA -0.081 4.258 4.340 -0.000 0.000 0.209 201 L C 2.172 179.078 176.870 0.061 0.000 1.094 201 L CA 1.526 56.361 54.840 -0.010 0.000 0.763 201 L CB -0.991 41.037 42.059 -0.051 0.000 0.908 201 L HN 0.138 nan 8.230 nan 0.000 0.437 202 A N -1.494 121.400 122.820 0.123 0.000 2.019 202 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 202 A C 2.236 179.991 177.584 0.286 0.000 1.164 202 A CA 1.358 53.534 52.037 0.232 0.000 0.644 202 A CB -0.436 18.753 19.000 0.315 0.000 0.805 202 A HN 0.502 nan 8.150 nan 0.000 0.449 203 Q N -1.006 118.961 119.800 0.278 0.000 2.077 203 Q HA -0.184 4.156 4.340 -0.000 0.000 0.206 203 Q C 1.714 177.769 176.000 0.092 0.000 0.989 203 Q CA 1.405 57.296 55.803 0.146 0.000 0.853 203 Q CB -0.366 28.354 28.738 -0.031 0.000 0.907 203 Q HN 0.665 nan 8.270 nan 0.000 0.418 204 G N -0.321 108.518 108.800 0.067 0.000 3.448 204 G HA2 0.009 3.969 3.960 -0.000 0.000 0.261 204 G HA3 0.009 3.969 3.960 -0.000 0.000 0.261 204 G C 0.204 175.140 174.900 0.059 0.000 1.173 204 G CA -0.307 44.821 45.100 0.046 0.000 0.835 204 G HN 0.267 nan 8.290 nan 0.000 0.534 205 N N 0.663 119.418 118.700 0.091 0.000 2.466 205 N HA 0.011 4.750 4.740 -0.000 0.000 0.272 205 N C 0.043 175.606 175.510 0.087 0.000 1.455 205 N CA -0.373 52.725 53.050 0.080 0.000 0.875 205 N CB -0.061 38.475 38.487 0.081 0.000 1.372 205 N HN 0.003 nan 8.380 nan 0.000 0.492 206 N N 0.571 119.331 118.700 0.100 0.000 2.747 206 N HA -0.176 4.564 4.740 -0.000 0.000 0.249 206 N C 0.713 176.274 175.510 0.085 0.000 1.107 206 N CA 1.320 54.424 53.050 0.090 0.000 0.707 206 N CB -1.594 36.922 38.487 0.049 0.000 1.054 206 N HN 0.681 nan 8.380 nan 0.000 0.555 207 G N -0.810 108.075 108.800 0.142 0.000 2.148 207 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.254 207 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.254 207 G C 0.128 175.022 174.900 -0.010 0.000 0.981 207 G CA 0.571 45.674 45.100 0.005 0.000 0.670 207 G HN 0.533 nan 8.290 nan 0.000 0.528 208 I N 0.857 121.464 120.570 0.061 0.000 2.428 208 I HA 0.498 4.667 4.170 -0.000 0.000 0.296 208 I C 0.358 176.611 176.117 0.228 0.000 0.985 208 I CA -1.161 60.169 61.300 0.052 0.000 1.260 208 I CB 0.774 38.790 38.000 0.027 0.000 1.389 208 I HN -0.126 nan 8.210 nan 0.000 0.484 209 F N 5.033 124.969 119.950 -0.023 0.000 2.412 209 F HA 0.304 4.831 4.527 -0.000 0.000 0.348 209 F C 1.552 177.348 175.800 -0.007 0.000 1.102 209 F CA -0.719 57.273 58.000 -0.014 0.000 1.196 209 F CB 0.591 39.580 39.000 -0.018 0.000 1.144 209 F HN 0.435 nan 8.300 nan 0.000 0.541 210 R N 0.457 121.050 120.500 0.155 0.000 2.115 210 R HA -0.038 4.301 4.340 -0.000 0.000 0.226 210 R C 0.636 176.982 176.300 0.077 0.000 1.100 210 R CA 0.710 56.858 56.100 0.080 0.000 0.980 210 R CB -0.393 29.925 30.300 0.030 0.000 0.875 210 R HN 0.508 nan 8.270 nan 0.000 0.445 211 T N 2.802 117.406 114.554 0.084 0.000 2.937 211 T HA 0.328 4.678 4.350 -0.000 0.000 0.297 211 T C -2.837 171.957 174.700 0.157 0.000 0.991 211 T CA -2.037 60.111 62.100 0.081 0.000 0.990 211 T CB 2.169 71.053 68.868 0.027 0.000 0.991 211 T HN -0.103 nan 8.240 nan 0.000 0.440 212 P HA 0.363 nan 4.420 nan 0.000 0.275 212 P C -0.724 176.683 177.300 0.178 0.000 1.227 212 P CA -0.432 62.821 63.100 0.254 0.000 0.781 212 P CB 0.839 32.611 31.700 0.121 0.000 0.906 213 I N 3.032 123.744 120.570 0.237 0.000 2.353 213 I HA 0.137 4.306 4.170 -0.000 0.000 0.293 213 I C 0.244 176.419 176.117 0.097 0.000 0.992 213 I CA -0.548 60.839 61.300 0.145 0.000 1.268 213 I CB 1.424 39.528 38.000 0.173 0.000 1.387 213 I HN 0.080 nan 8.210 nan 0.000 0.478 214 V N 7.595 127.542 119.914 0.056 0.000 2.407 214 V HA 0.466 4.586 4.120 -0.000 0.000 0.278 214 V C 0.112 176.215 176.094 0.015 0.000 1.037 214 V CA -0.545 61.772 62.300 0.029 0.000 0.900 214 V CB 1.124 32.958 31.823 0.017 0.000 0.983 214 V HN 0.460 nan 8.190 nan 0.000 0.459 215 L N 4.229 125.448 121.223 -0.006 0.000 2.301 215 L HA 0.661 5.001 4.340 -0.000 0.000 0.264 215 L C -0.495 176.343 176.870 -0.053 0.000 1.016 215 L CA -1.132 53.687 54.840 -0.036 0.000 0.821 215 L CB 2.227 44.251 42.059 -0.059 0.000 1.346 215 L HN 0.285 nan 8.230 nan 0.000 0.429 216 V N 0.857 120.728 119.914 -0.072 0.000 2.546 216 V HA 0.140 4.259 4.120 -0.000 0.000 0.284 216 V C -0.254 175.770 176.094 -0.116 0.000 1.050 216 V CA -0.537 61.718 62.300 -0.076 0.000 0.981 216 V CB 1.205 32.987 31.823 -0.068 0.000 0.990 216 V HN 0.843 nan 8.190 nan 0.000 0.474 217 D N 3.379 123.718 120.400 -0.102 0.000 2.506 217 D HA 0.166 4.806 4.640 -0.000 0.000 0.272 217 D C 0.796 177.028 176.300 -0.113 0.000 1.214 217 D CA -0.727 53.192 54.000 -0.134 0.000 1.067 217 D CB 0.228 40.974 40.800 -0.090 0.000 1.117 217 D HN 0.291 nan 8.370 nan 0.000 0.578 218 N N -0.256 118.385 118.700 -0.098 0.000 2.091 218 N HA -0.192 4.547 4.740 -0.000 0.000 0.193 218 N C 0.856 176.375 175.510 0.014 0.000 1.021 218 N CA 1.451 54.502 53.050 0.003 0.000 0.862 218 N CB -0.388 38.136 38.487 0.062 0.000 1.018 218 N HN 0.456 nan 8.380 nan 0.000 0.429 219 K N -0.085 120.312 120.400 -0.005 0.000 2.504 219 K HA 0.208 4.528 4.320 -0.000 0.000 0.199 219 K C 0.629 177.223 176.600 -0.011 0.000 1.028 219 K CA 0.302 56.587 56.287 -0.002 0.000 1.164 219 K CB 0.016 32.514 32.500 -0.004 0.000 0.877 219 K HN 0.298 nan 8.250 nan 0.000 0.508 220 G N 1.565 110.354 108.800 -0.019 0.000 2.179 220 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.257 220 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.257 220 G C -0.313 174.572 174.900 -0.025 0.000 1.010 220 G CA -0.048 45.038 45.100 -0.022 0.000 0.736 220 G HN 0.399 nan 8.290 nan 0.000 0.513 221 N N -0.412 118.271 118.700 -0.029 0.000 2.384 221 N HA 0.410 5.150 4.740 -0.000 0.000 0.301 221 N C 0.405 175.896 175.510 -0.032 0.000 1.133 221 N CA -0.812 52.222 53.050 -0.026 0.000 0.853 221 N CB 1.010 39.484 38.487 -0.021 0.000 1.241 221 N HN 0.264 nan 8.380 nan 0.000 0.502 222 R N 0.423 120.908 120.500 -0.025 0.000 2.537 222 R HA 0.301 4.641 4.340 -0.000 0.000 0.280 222 R C -0.500 175.785 176.300 -0.025 0.000 1.058 222 R CA -0.136 55.950 56.100 -0.024 0.000 1.057 222 R CB 0.688 30.978 30.300 -0.016 0.000 0.973 222 R HN 0.167 nan 8.270 nan 0.000 0.438 223 V N 2.524 122.422 119.914 -0.026 0.000 2.817 223 V HA 0.128 4.248 4.120 -0.000 0.000 0.303 223 V C -1.332 174.751 176.094 -0.019 0.000 1.151 223 V CA -0.663 61.620 62.300 -0.028 0.000 0.929 223 V CB 2.246 34.045 31.823 -0.039 0.000 1.030 223 V HN 0.775 nan 8.190 nan 0.000 0.427 224 Q N 5.180 124.969 119.800 -0.018 0.000 2.303 224 Q HA 0.538 4.878 4.340 -0.000 0.000 0.257 224 Q C -0.954 175.029 176.000 -0.029 0.000 0.941 224 Q CA -0.620 55.178 55.803 -0.008 0.000 0.931 224 Q CB 1.307 30.040 28.738 -0.009 0.000 1.215 224 Q HN 0.659 nan 8.270 nan 0.000 0.437 225 I N 3.886 124.453 120.570 -0.006 0.000 2.331 225 I HA 0.145 4.315 4.170 -0.000 0.000 0.292 225 I C 1.121 177.130 176.117 -0.179 0.000 0.998 225 I CA 0.014 61.272 61.300 -0.071 0.000 1.267 225 I CB 0.854 38.887 38.000 0.055 0.000 1.386 225 I HN 0.833 nan 8.210 nan 0.000 0.476 226 T N 1.664 115.970 114.554 -0.413 0.000 2.986 226 T HA 0.247 4.597 4.350 -0.000 0.000 0.264 226 T C 0.238 174.443 174.700 -0.824 0.000 0.964 226 T CA -0.226 61.611 62.100 -0.439 0.000 0.895 226 T CB 0.032 68.785 68.868 -0.191 0.000 1.163 226 T HN 0.644 nan 8.240 nan 0.000 0.517 227 N N -0.223 117.853 118.700 -1.040 0.000 3.020 227 N HA 0.399 5.139 4.740 -0.000 0.000 0.248 227 N C 0.432 175.537 175.510 -0.676 0.000 1.480 227 N CA -0.532 52.025 53.050 -0.822 0.000 0.874 227 N CB 1.368 39.641 38.487 -0.357 0.000 1.433 227 N HN 0.022 nan 8.380 nan 0.000 0.530 228 V N -3.817 115.862 119.914 -0.392 0.000 3.510 228 V HA 0.072 4.192 4.120 -0.000 0.000 0.270 228 V C 0.977 176.930 176.094 -0.234 0.000 1.201 228 V CA 1.341 63.458 62.300 -0.305 0.000 1.166 228 V CB -1.019 30.448 31.823 -0.592 0.000 0.825 228 V HN 0.775 nan 8.190 nan 0.000 0.484 229 T N 0.179 114.606 114.554 -0.212 0.000 3.055 229 T HA 0.024 4.374 4.350 -0.000 0.000 0.265 229 T C 1.111 175.745 174.700 -0.109 0.000 1.111 229 T CA 1.142 63.160 62.100 -0.137 0.000 1.118 229 T CB -0.166 68.628 68.868 -0.124 0.000 0.909 229 T HN 0.597 nan 8.240 nan 0.000 0.501 230 S N 0.654 116.271 115.700 -0.138 0.000 2.563 230 S HA 0.062 4.531 4.470 -0.000 0.000 0.284 230 S C 1.374 175.948 174.600 -0.043 0.000 1.331 230 S CA -0.313 57.828 58.200 -0.097 0.000 1.047 230 S CB 0.733 63.858 63.200 -0.127 0.000 0.859 230 S HN 0.130 nan 8.310 nan 0.000 0.514 231 K N 3.094 123.479 120.400 -0.025 0.000 2.152 231 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 231 K C 1.758 178.377 176.600 0.030 0.000 1.048 231 K CA 1.548 57.837 56.287 0.003 0.000 0.933 231 K CB -0.585 31.917 32.500 0.002 0.000 0.721 231 K HN 0.531 nan 8.250 nan 0.000 0.447 232 V N -0.365 119.568 119.914 0.032 0.000 2.392 232 V HA -0.234 3.886 4.120 -0.000 0.000 0.249 232 V C 2.078 178.242 176.094 0.117 0.000 1.059 232 V CA 1.739 64.089 62.300 0.084 0.000 1.051 232 V CB -0.413 31.466 31.823 0.093 0.000 0.658 232 V HN 0.078 nan 8.190 nan 0.000 0.455 233 V N 0.600 120.563 119.914 0.080 0.000 2.379 233 V HA -0.149 3.971 4.120 -0.000 0.000 0.243 233 V C 2.764 178.891 176.094 0.055 0.000 1.035 233 V CA 2.100 64.449 62.300 0.081 0.000 1.035 233 V CB -0.849 31.003 31.823 0.049 0.000 0.673 233 V HN 0.771 nan 8.190 nan 0.000 0.457 234 T N -1.953 112.618 114.554 0.029 0.000 2.867 234 T HA -0.100 4.250 4.350 -0.000 0.000 0.268 234 T C 1.678 176.402 174.700 0.040 0.000 1.057 234 T CA 1.826 63.942 62.100 0.027 0.000 1.136 234 T CB -0.122 68.752 68.868 0.009 0.000 0.874 234 T HN 0.449 nan 8.240 nan 0.000 0.466 235 S N 0.453 116.184 115.700 0.053 0.000 2.741 235 S HA 0.226 4.696 4.470 -0.000 0.000 0.245 235 S C 1.757 176.410 174.600 0.088 0.000 1.083 235 S CA -0.102 58.134 58.200 0.060 0.000 0.873 235 S CB -0.151 63.083 63.200 0.056 0.000 0.814 235 S HN 0.431 nan 8.310 nan 0.000 0.476 236 N N 1.963 120.735 118.700 0.121 0.000 2.244 236 N HA 0.182 4.922 4.740 -0.000 0.000 0.189 236 N C 0.503 176.148 175.510 0.226 0.000 1.047 236 N CA 0.211 53.376 53.050 0.190 0.000 0.870 236 N CB -0.355 38.253 38.487 0.201 0.000 1.041 236 N HN 0.365 nan 8.380 nan 0.000 0.448 237 I N 1.691 122.403 120.570 0.237 0.000 2.683 237 I HA -0.085 4.085 4.170 -0.000 0.000 0.286 237 I C 0.586 176.709 176.117 0.010 0.000 1.175 237 I CA 0.155 61.519 61.300 0.106 0.000 1.429 237 I CB 0.625 38.703 38.000 0.131 0.000 1.371 237 I HN 0.316 nan 8.210 nan 0.000 0.569 238 Q N 6.786 126.538 119.800 -0.080 0.000 2.353 238 Q HA 0.375 4.714 4.340 -0.000 0.000 0.240 238 Q C -0.671 175.274 176.000 -0.092 0.000 0.868 238 Q CA 0.479 56.233 55.803 -0.082 0.000 0.944 238 Q CB 0.947 29.624 28.738 -0.101 0.000 1.104 238 Q HN 0.586 nan 8.270 nan 0.000 0.531 239 L N 0.826 122.029 121.223 -0.034 0.000 2.422 239 L HA 0.509 4.849 4.340 -0.000 0.000 0.264 239 L C -0.964 176.015 176.870 0.181 0.000 0.984 239 L CA -0.577 54.287 54.840 0.040 0.000 0.819 239 L CB 2.363 44.469 42.059 0.079 0.000 1.330 239 L HN -0.128 nan 8.230 nan 0.000 0.410 240 L N 3.227 124.471 121.223 0.036 0.000 2.313 240 L HA 0.433 4.773 4.340 -0.000 0.000 0.283 240 L C -0.528 176.203 176.870 -0.233 0.000 1.013 240 L CA -0.787 53.977 54.840 -0.126 0.000 0.816 240 L CB 2.009 43.996 42.059 -0.121 0.000 1.236 240 L HN 0.386 nan 8.230 nan 0.000 0.419 241 L N 4.055 124.867 121.223 -0.685 0.000 2.433 241 L HA 0.153 4.492 4.340 -0.000 0.000 0.275 241 L C 0.400 177.045 176.870 -0.374 0.000 1.128 241 L CA 0.422 54.847 54.840 -0.691 0.000 0.875 241 L CB 0.207 41.541 42.059 -1.209 0.000 1.171 241 L HN 0.536 nan 8.230 nan 0.000 0.463 242 N N 2.076 120.651 118.700 -0.208 0.000 2.357 242 N HA -0.099 4.641 4.740 -0.000 0.000 0.257 242 N C 1.241 176.661 175.510 -0.149 0.000 1.250 242 N CA 0.826 53.791 53.050 -0.141 0.000 0.862 242 N CB 0.769 39.205 38.487 -0.085 0.000 1.066 242 N HN 0.847 nan 8.380 nan 0.000 0.468 243 T N 1.183 115.660 114.554 -0.128 0.000 2.803 243 T HA -0.194 4.155 4.350 -0.000 0.000 0.269 243 T C 1.717 176.362 174.700 -0.093 0.000 1.052 243 T CA 1.009 63.040 62.100 -0.115 0.000 1.136 243 T CB -0.128 68.684 68.868 -0.094 0.000 0.864 243 T HN 0.464 nan 8.240 nan 0.000 0.467 244 R N 1.925 122.378 120.500 -0.078 0.000 2.127 244 R HA 0.091 4.431 4.340 -0.000 0.000 0.238 244 R C 1.631 177.891 176.300 -0.068 0.000 1.134 244 R CA 1.053 57.115 56.100 -0.064 0.000 0.975 244 R CB -0.522 29.746 30.300 -0.054 0.000 0.865 244 R HN 0.445 nan 8.270 nan 0.000 0.447 245 N N -0.412 118.237 118.700 -0.084 0.000 2.238 245 N HA 0.183 4.923 4.740 -0.000 0.000 0.222 245 N C -0.133 175.314 175.510 -0.105 0.000 1.133 245 N CA 0.131 53.128 53.050 -0.088 0.000 0.854 245 N CB 0.698 39.132 38.487 -0.087 0.000 1.041 245 N HN 0.155 nan 8.380 nan 0.000 0.510 246 I N 0.000 120.506 120.570 -0.107 0.000 2.984 246 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 246 I CA 0.000 61.234 61.300 -0.109 0.000 1.566 246 I CB 0.000 37.919 38.000 -0.134 0.000 1.214 246 I HN 0.000 nan 8.210 nan 0.000 0.494