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 1occ_1_O DATA FIRST_RESID 1 DATA SEQUENCE MAYPMQLGFQ DATSPIMEEL LHFHDHTLMI VFLISSLVLY IISLMLTTKL DATA SEQUENCE THTSTMDAQE VETIWTILPA IILILIALPS LRILYMMDEI NNPSLTVKTM DATA SEQUENCE GHQWYWSYEY TDYEDLSFDS YMIPTSELKP GELRLLEVDN RVVLPMEMTI DATA SEQUENCE RMLVSSEDVL HSWAVPSLGL KTDAIPGRLN QTTLMSSRPG LYYGQCSEIC DATA SEQUENCE GSNHSFMPIV LELVPLKYFE KWSASML 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.356 176.300 0.094 0.000 1.140 1 M CA 0.000 55.350 55.300 0.083 0.000 0.988 1 M CB 0.000 32.532 32.600 -0.113 0.000 1.302 2 A N 1.556 124.383 122.820 0.013 0.000 2.290 2 A HA 0.791 5.111 4.320 -0.000 0.000 0.310 2 A C -1.220 176.353 177.584 -0.018 0.000 1.202 2 A CA -0.555 51.443 52.037 -0.065 0.000 0.837 2 A CB 0.107 19.030 19.000 -0.128 0.000 1.139 2 A HN 0.851 nan 8.150 nan 0.000 0.509 3 Y N 0.926 121.212 120.300 -0.023 0.000 2.519 3 Y HA 0.727 5.277 4.550 -0.000 0.000 0.324 3 Y C -2.602 173.286 175.900 -0.020 0.000 1.214 3 Y CA -3.641 54.444 58.100 -0.026 0.000 1.260 3 Y CB -0.733 37.717 38.460 -0.016 0.000 1.311 3 Y HN 0.396 nan 8.280 nan 0.000 0.505 4 P HA 0.082 nan 4.420 nan 0.000 0.268 4 P C -0.088 177.246 177.300 0.056 0.000 1.205 4 P CA 0.184 63.318 63.100 0.055 0.000 0.771 4 P CB 0.362 32.102 31.700 0.067 0.000 0.858 5 M N -0.511 119.083 119.600 -0.011 0.000 2.653 5 M HA -0.279 4.201 4.480 -0.000 0.000 0.203 5 M C -0.075 176.201 176.300 -0.040 0.000 0.502 5 M CA 0.666 55.960 55.300 -0.010 0.000 0.601 5 M CB -0.759 31.861 32.600 0.033 0.000 2.228 5 M HN 0.509 nan 8.290 nan 0.000 0.711 6 Q N 0.190 119.880 119.800 -0.184 0.000 2.352 6 Q HA 0.217 4.557 4.340 -0.000 0.000 0.260 6 Q C 0.425 176.324 176.000 -0.167 0.000 0.976 6 Q CA -0.218 55.397 55.803 -0.314 0.000 0.881 6 Q CB 0.846 29.125 28.738 -0.765 0.000 1.235 6 Q HN 0.532 nan 8.270 nan 0.000 0.419 7 L N 2.540 123.702 121.223 -0.102 0.000 2.435 7 L HA 0.361 4.701 4.340 -0.000 0.000 0.195 7 L C 0.967 177.770 176.870 -0.112 0.000 1.072 7 L CA 1.524 56.321 54.840 -0.071 0.000 0.833 7 L CB -0.710 41.344 42.059 -0.007 0.000 1.081 7 L HN 0.775 nan 8.230 nan 0.000 0.485 8 G N -2.120 106.626 108.800 -0.091 0.000 2.849 8 G HA2 0.307 4.267 3.960 -0.000 0.000 0.174 8 G HA3 0.307 4.267 3.960 -0.000 0.000 0.174 8 G C -0.836 173.954 174.900 -0.184 0.000 1.370 8 G CA -0.442 44.558 45.100 -0.166 0.000 1.040 8 G HN -0.146 nan 8.290 nan 0.000 0.582 9 F N 0.705 120.617 119.950 -0.063 0.000 2.450 9 F HA 0.281 4.808 4.527 -0.000 0.000 0.339 9 F C 1.359 177.145 175.800 -0.022 0.000 1.146 9 F CA -0.107 57.849 58.000 -0.074 0.000 1.267 9 F CB 0.645 39.590 39.000 -0.091 0.000 1.178 9 F HN 0.226 nan 8.300 nan 0.000 0.585 10 Q N 1.010 120.939 119.800 0.215 0.000 2.421 10 Q HA 0.042 4.382 4.340 -0.000 0.000 0.255 10 Q C -0.802 175.278 176.000 0.133 0.000 1.013 10 Q CA -0.493 55.402 55.803 0.154 0.000 0.895 10 Q CB 0.400 29.201 28.738 0.106 0.000 1.271 10 Q HN 0.423 nan 8.270 nan 0.000 0.460 11 D N 1.092 121.577 120.400 0.143 0.000 2.458 11 D HA 0.098 4.738 4.640 -0.000 0.000 0.243 11 D C -0.540 175.758 176.300 -0.004 0.000 1.146 11 D CA 0.222 54.268 54.000 0.076 0.000 0.877 11 D CB 0.597 41.446 40.800 0.081 0.000 1.176 11 D HN 0.539 nan 8.370 nan 0.000 0.461 12 A N 2.745 125.536 122.820 -0.048 0.000 2.515 12 A HA 0.148 4.468 4.320 -0.000 0.000 0.263 12 A C 1.267 178.769 177.584 -0.137 0.000 1.096 12 A CA 0.030 51.999 52.037 -0.114 0.000 0.769 12 A CB 0.041 18.961 19.000 -0.134 0.000 1.040 12 A HN 0.541 nan 8.150 nan 0.000 0.505 13 T N 1.408 115.825 114.554 -0.229 0.000 3.067 13 T HA 0.110 4.460 4.350 -0.000 0.000 0.257 13 T C 0.932 175.490 174.700 -0.236 0.000 1.105 13 T CA 1.088 62.992 62.100 -0.327 0.000 1.104 13 T CB -0.202 68.217 68.868 -0.748 0.000 0.925 13 T HN 0.942 nan 8.240 nan 0.000 0.498 14 S N 0.543 116.132 115.700 -0.186 0.000 2.632 14 S HA 0.478 4.948 4.470 -0.000 0.000 0.289 14 S C -2.353 172.185 174.600 -0.103 0.000 1.115 14 S CA -1.544 56.578 58.200 -0.131 0.000 0.889 14 S CB 2.384 65.508 63.200 -0.126 0.000 1.116 14 S HN -0.175 nan 8.310 nan 0.000 0.486 15 P HA -0.094 nan 4.420 nan 0.000 0.217 15 P C 1.565 178.825 177.300 -0.066 0.000 1.150 15 P CA 1.124 64.191 63.100 -0.056 0.000 0.832 15 P CB -0.443 31.237 31.700 -0.033 0.000 0.787 16 I N -2.951 117.575 120.570 -0.073 0.000 2.394 16 I HA -0.090 4.080 4.170 -0.000 0.000 0.251 16 I C 2.474 178.522 176.117 -0.116 0.000 1.136 16 I CA 1.483 62.735 61.300 -0.080 0.000 1.425 16 I CB -1.678 36.277 38.000 -0.074 0.000 1.079 16 I HN -0.210 nan 8.210 nan 0.000 0.425 17 M N 1.238 120.754 119.600 -0.141 0.000 2.229 17 M HA -0.104 4.376 4.480 -0.000 0.000 0.264 17 M C 2.049 178.222 176.300 -0.211 0.000 1.063 17 M CA 1.626 56.809 55.300 -0.196 0.000 1.114 17 M CB -0.678 31.801 32.600 -0.201 0.000 1.387 17 M HN 0.350 nan 8.290 nan 0.000 0.420 18 E N -0.691 119.403 120.200 -0.177 0.000 2.028 18 E HA -0.224 4.126 4.350 -0.000 0.000 0.191 18 E C 1.947 178.371 176.600 -0.293 0.000 0.988 18 E CA 1.327 57.586 56.400 -0.236 0.000 0.799 18 E CB -0.241 29.373 29.700 -0.142 0.000 0.755 18 E HN 0.477 nan 8.360 nan 0.000 0.447 19 E N 1.084 121.207 120.200 -0.128 0.000 2.130 19 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 19 E C 1.966 178.565 176.600 -0.002 0.000 0.998 19 E CA 0.942 57.325 56.400 -0.027 0.000 0.806 19 E CB -0.124 29.566 29.700 -0.017 0.000 0.738 19 E HN 0.188 nan 8.360 nan 0.000 0.459 20 L N -0.416 120.766 121.223 -0.068 0.000 2.027 20 L HA -0.158 4.182 4.340 -0.000 0.000 0.206 20 L C 2.450 179.338 176.870 0.031 0.000 1.074 20 L CA 0.855 55.688 54.840 -0.012 0.000 0.745 20 L CB -0.489 41.467 42.059 -0.170 0.000 0.898 20 L HN 0.216 nan 8.230 nan 0.000 0.433 21 L N -0.794 120.351 121.223 -0.129 0.000 2.043 21 L HA -0.289 4.051 4.340 -0.000 0.000 0.212 21 L C 2.821 179.773 176.870 0.137 0.000 1.075 21 L CA 1.252 56.081 54.840 -0.019 0.000 0.752 21 L CB -0.875 41.089 42.059 -0.158 0.000 0.891 21 L HN 0.393 nan 8.230 nan 0.000 0.432 22 H N -1.516 117.648 119.070 0.157 0.000 2.389 22 H HA -0.161 4.395 4.556 0.000 0.000 0.299 22 H C 1.940 177.394 175.328 0.210 0.000 1.081 22 H CA 1.301 57.444 56.048 0.157 0.000 1.345 22 H CB -0.448 29.381 29.762 0.111 0.000 1.393 22 H HN 0.283 nan 8.280 nan 0.000 0.520 23 F N 1.285 121.355 119.950 0.200 0.000 2.186 23 F HA -0.155 4.372 4.527 -0.000 0.000 0.299 23 F C 2.722 178.672 175.800 0.250 0.000 1.090 23 F CA 1.402 59.507 58.000 0.174 0.000 1.307 23 F CB -0.448 38.618 39.000 0.110 0.000 1.019 23 F HN 0.227 nan 8.300 nan 0.000 0.489 24 H N -0.304 118.789 119.070 0.037 0.000 2.353 24 H HA -0.142 4.414 4.556 -0.000 0.000 0.300 24 H C 1.520 176.832 175.328 -0.026 0.000 1.090 24 H CA 1.873 57.902 56.048 -0.032 0.000 1.327 24 H CB -0.194 29.727 29.762 0.265 0.000 1.383 24 H HN 0.200 nan 8.280 nan 0.000 0.508 25 D N -0.446 120.000 120.400 0.076 0.000 2.123 25 D HA -0.162 4.478 4.640 -0.000 0.000 0.196 25 D C 2.152 178.436 176.300 -0.027 0.000 0.992 25 D CA 1.526 55.549 54.000 0.038 0.000 0.833 25 D CB -0.552 40.354 40.800 0.177 0.000 0.954 25 D HN 0.605 nan 8.370 nan 0.000 0.455 26 H N 0.047 119.053 119.070 -0.106 0.000 2.270 26 H HA -0.081 4.475 4.556 -0.000 0.000 0.299 26 H C 1.842 177.032 175.328 -0.230 0.000 1.077 26 H CA 2.616 58.593 56.048 -0.118 0.000 1.294 26 H CB -0.330 29.403 29.762 -0.048 0.000 1.371 26 H HN -0.067 nan 8.280 nan 0.000 0.491 27 T N 1.037 115.333 114.554 -0.430 0.000 2.720 27 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 27 T C 1.980 176.419 174.700 -0.436 0.000 1.037 27 T CA 1.339 63.134 62.100 -0.508 0.000 1.144 27 T CB -0.457 68.047 68.868 -0.608 0.000 0.864 27 T HN 0.229 nan 8.240 nan 0.000 0.444 28 L N 0.948 121.871 121.223 -0.499 0.000 2.131 28 L HA 0.114 4.454 4.340 -0.000 0.000 0.210 28 L C 2.289 179.001 176.870 -0.263 0.000 1.092 28 L CA 1.568 56.113 54.840 -0.491 0.000 0.759 28 L CB -0.670 41.045 42.059 -0.573 0.000 0.903 28 L HN 0.288 nan 8.230 nan 0.000 0.435 29 M N -1.341 118.179 119.600 -0.132 0.000 2.117 29 M HA -0.226 4.254 4.480 -0.000 0.000 0.262 29 M C 2.157 178.438 176.300 -0.032 0.000 1.065 29 M CA 1.977 57.286 55.300 0.015 0.000 1.114 29 M CB -0.155 32.428 32.600 -0.029 0.000 1.361 29 M HN 0.307 nan 8.290 nan 0.000 0.408 30 I N -0.083 120.385 120.570 -0.170 0.000 2.202 30 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 30 I C 2.470 178.512 176.117 -0.125 0.000 1.091 30 I CA 1.299 62.507 61.300 -0.153 0.000 1.368 30 I CB -0.478 37.386 38.000 -0.227 0.000 1.058 30 I HN 0.369 nan 8.210 nan 0.000 0.410 31 V N -0.783 119.006 119.914 -0.210 0.000 2.720 31 V HA -0.259 3.861 4.120 -0.000 0.000 0.256 31 V C 2.251 178.233 176.094 -0.188 0.000 1.082 31 V CA 1.646 63.809 62.300 -0.229 0.000 1.101 31 V CB -0.801 30.831 31.823 -0.318 0.000 0.693 31 V HN 0.205 nan 8.190 nan 0.000 0.479 32 F N -0.138 119.759 119.950 -0.088 0.000 2.163 32 F HA 0.129 4.656 4.527 0.000 0.000 0.297 32 F C 2.190 177.959 175.800 -0.052 0.000 1.094 32 F CA 1.510 59.472 58.000 -0.063 0.000 1.290 32 F CB -0.539 38.423 39.000 -0.063 0.000 1.017 32 F HN 0.124 nan 8.300 nan 0.000 0.483 33 L N -0.310 120.992 121.223 0.131 0.000 1.970 33 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 33 L C 2.351 179.239 176.870 0.030 0.000 1.071 33 L CA 1.362 56.235 54.840 0.054 0.000 0.751 33 L CB -0.398 41.666 42.059 0.010 0.000 0.889 33 L HN -0.002 nan 8.230 nan 0.000 0.432 34 I N 0.102 120.674 120.570 0.003 0.000 2.142 34 I HA -0.270 3.900 4.170 -0.000 0.000 0.240 34 I C 2.895 179.015 176.117 0.006 0.000 1.078 34 I CA 1.884 63.179 61.300 -0.008 0.000 1.343 34 I CB -1.621 36.360 38.000 -0.032 0.000 1.046 34 I HN 0.442 nan 8.210 nan 0.000 0.405 35 S N 0.680 116.386 115.700 0.010 0.000 2.442 35 S HA -0.145 4.325 4.470 -0.000 0.000 0.236 35 S C 2.039 176.675 174.600 0.060 0.000 1.007 35 S CA 1.425 59.639 58.200 0.024 0.000 0.965 35 S CB -0.631 62.577 63.200 0.013 0.000 0.773 35 S HN 0.592 nan 8.310 nan 0.000 0.504 36 S N 1.007 116.756 115.700 0.083 0.000 2.439 36 S HA 0.158 4.628 4.470 -0.000 0.000 0.224 36 S C 1.716 176.370 174.600 0.090 0.000 1.029 36 S CA 0.374 58.629 58.200 0.092 0.000 0.946 36 S CB -0.612 62.642 63.200 0.092 0.000 0.797 36 S HN 0.377 nan 8.310 nan 0.000 0.504 37 L N 2.284 123.539 121.223 0.053 0.000 1.994 37 L HA 0.033 4.373 4.340 -0.000 0.000 0.208 37 L C 2.481 179.390 176.870 0.065 0.000 1.071 37 L CA 1.652 56.511 54.840 0.031 0.000 0.745 37 L CB -0.851 41.207 42.059 -0.001 0.000 0.892 37 L HN 0.222 nan 8.230 nan 0.000 0.431 38 V N -0.359 119.579 119.914 0.040 0.000 2.282 38 V HA -0.308 3.812 4.120 -0.000 0.000 0.249 38 V C 2.525 178.653 176.094 0.056 0.000 1.057 38 V CA 1.950 64.267 62.300 0.029 0.000 1.032 38 V CB -0.768 31.054 31.823 -0.002 0.000 0.645 38 V HN 0.537 nan 8.190 nan 0.000 0.447 39 L N -0.961 120.303 121.223 0.067 0.000 2.083 39 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 39 L C 2.232 179.163 176.870 0.101 0.000 1.083 39 L CA 2.029 56.908 54.840 0.065 0.000 0.752 39 L CB -0.785 41.309 42.059 0.058 0.000 0.899 39 L HN 0.455 nan 8.230 nan 0.000 0.433 40 Y N -0.364 119.938 120.300 0.002 0.000 2.133 40 Y HA -0.203 4.347 4.550 -0.000 0.000 0.287 40 Y C 2.386 178.289 175.900 0.005 0.000 1.134 40 Y CA 1.658 59.761 58.100 0.004 0.000 1.133 40 Y CB -0.151 38.312 38.460 0.007 0.000 0.987 40 Y HN 0.107 nan 8.280 nan 0.000 0.502 41 I N 0.493 121.253 120.570 0.316 0.000 2.151 41 I HA -0.358 3.812 4.170 -0.000 0.000 0.243 41 I C 2.573 178.750 176.117 0.100 0.000 1.080 41 I CA 1.591 63.011 61.300 0.201 0.000 1.339 41 I CB -1.466 36.601 38.000 0.112 0.000 1.039 41 I HN 0.341 nan 8.210 nan 0.000 0.409 42 I N 1.070 121.675 120.570 0.058 0.000 2.118 42 I HA -0.360 3.810 4.170 -0.000 0.000 0.241 42 I C 2.780 178.895 176.117 -0.003 0.000 1.070 42 I CA 2.134 63.444 61.300 0.018 0.000 1.327 42 I CB -0.377 37.626 38.000 0.005 0.000 1.034 42 I HN 0.332 nan 8.210 nan 0.000 0.405 43 S N 0.955 116.637 115.700 -0.030 0.000 2.399 43 S HA -0.192 4.278 4.470 -0.000 0.000 0.231 43 S C 1.964 176.515 174.600 -0.082 0.000 1.022 43 S CA 0.932 59.088 58.200 -0.074 0.000 0.983 43 S CB -0.778 62.343 63.200 -0.132 0.000 0.803 43 S HN 0.391 nan 8.310 nan 0.000 0.480 44 L N 1.126 122.309 121.223 -0.066 0.000 2.017 44 L HA 0.012 4.352 4.340 -0.000 0.000 0.208 44 L C 2.462 179.337 176.870 0.008 0.000 1.073 44 L CA 1.831 56.657 54.840 -0.024 0.000 0.745 44 L CB -0.645 41.469 42.059 0.092 0.000 0.894 44 L HN 0.194 nan 8.230 nan 0.000 0.432 45 M N -0.734 118.879 119.600 0.022 0.000 2.149 45 M HA -0.157 4.323 4.480 -0.000 0.000 0.261 45 M C 2.092 178.398 176.300 0.009 0.000 1.064 45 M CA 1.602 56.915 55.300 0.022 0.000 1.102 45 M CB -1.237 31.376 32.600 0.021 0.000 1.369 45 M HN 0.280 nan 8.290 nan 0.000 0.408 46 L N -0.101 121.120 121.223 -0.004 0.000 2.611 46 L HA 0.032 4.372 4.340 -0.000 0.000 0.229 46 L C 1.279 178.141 176.870 -0.013 0.000 1.137 46 L CA 0.348 55.183 54.840 -0.008 0.000 0.901 46 L CB -0.682 41.369 42.059 -0.014 0.000 1.098 46 L HN 0.341 nan 8.230 nan 0.000 0.456 47 T N -5.185 109.359 114.554 -0.015 0.000 3.215 47 T HA 0.127 4.477 4.350 -0.000 0.000 0.271 47 T C 0.453 175.149 174.700 -0.008 0.000 1.012 47 T CA -0.241 61.847 62.100 -0.019 0.000 0.899 47 T CB 0.213 69.058 68.868 -0.039 0.000 1.089 47 T HN 0.029 nan 8.240 nan 0.000 0.552 48 T N 0.469 115.025 114.554 0.003 0.000 2.893 48 T HA 0.410 4.760 4.350 -0.000 0.000 0.293 48 T C 0.452 175.160 174.700 0.012 0.000 1.027 48 T CA -0.761 61.345 62.100 0.009 0.000 0.988 48 T CB 1.475 70.354 68.868 0.018 0.000 1.043 48 T HN -0.168 nan 8.240 nan 0.000 0.461 49 K N 2.695 123.102 120.400 0.011 0.000 2.365 49 K HA 0.230 4.550 4.320 -0.000 0.000 0.197 49 K C 0.732 177.343 176.600 0.018 0.000 1.042 49 K CA 0.180 56.474 56.287 0.012 0.000 0.987 49 K CB -0.123 32.382 32.500 0.008 0.000 0.779 49 K HN 0.579 nan 8.250 nan 0.000 0.484 50 L N 2.299 123.535 121.223 0.023 0.000 2.453 50 L HA 0.007 4.347 4.340 -0.000 0.000 0.272 50 L C 0.833 177.730 176.870 0.045 0.000 1.182 50 L CA 0.160 55.018 54.840 0.031 0.000 0.858 50 L CB 0.363 42.443 42.059 0.035 0.000 1.120 50 L HN 0.115 nan 8.230 nan 0.000 0.474 51 T N -1.521 113.063 114.554 0.050 0.000 2.930 51 T HA 0.474 4.824 4.350 -0.000 0.000 0.290 51 T C -0.543 174.230 174.700 0.121 0.000 1.052 51 T CA -0.683 61.461 62.100 0.073 0.000 1.017 51 T CB 2.103 71.002 68.868 0.051 0.000 1.137 51 T HN 0.645 nan 8.240 nan 0.000 0.511 52 H N 1.206 120.285 119.070 0.014 0.000 2.965 52 H HA 0.253 4.809 4.556 -0.000 0.000 0.280 52 H C 0.465 175.803 175.328 0.016 0.000 1.463 52 H CA -0.196 55.861 56.048 0.014 0.000 1.531 52 H CB 0.274 30.046 29.762 0.017 0.000 2.058 52 H HN 0.867 nan 8.280 nan 0.000 0.677 53 T N -0.571 114.122 114.554 0.233 0.000 3.107 53 T HA 0.114 4.464 4.350 -0.000 0.000 0.249 53 T C 1.224 176.018 174.700 0.156 0.000 1.096 53 T CA 0.390 62.578 62.100 0.145 0.000 1.012 53 T CB 0.175 69.090 68.868 0.078 0.000 0.977 53 T HN 0.457 nan 8.240 nan 0.000 0.527 54 S N 1.355 117.203 115.700 0.247 0.000 2.602 54 S HA 0.267 4.737 4.470 -0.000 0.000 0.257 54 S C 0.370 175.075 174.600 0.175 0.000 1.250 54 S CA -0.467 57.836 58.200 0.171 0.000 0.986 54 S CB -0.199 63.077 63.200 0.126 0.000 1.040 54 S HN 0.247 nan 8.310 nan 0.000 0.562 55 T N 1.722 116.354 114.554 0.130 0.000 2.919 55 T HA 0.379 4.729 4.350 -0.000 0.000 0.302 55 T C -0.180 174.570 174.700 0.084 0.000 1.031 55 T CA 0.246 62.396 62.100 0.083 0.000 1.127 55 T CB -0.081 68.821 68.868 0.057 0.000 0.952 55 T HN 0.488 nan 8.240 nan 0.000 0.540 56 M N 2.505 122.106 119.600 0.001 0.000 2.393 56 M HA 0.300 4.780 4.480 -0.000 0.000 0.316 56 M C -0.549 175.743 176.300 -0.014 0.000 1.087 56 M CA -0.953 54.320 55.300 -0.046 0.000 0.937 56 M CB 1.919 34.436 32.600 -0.139 0.000 1.668 56 M HN 0.476 nan 8.290 nan 0.000 0.438 57 D N 2.316 122.709 120.400 -0.013 0.000 2.343 57 D HA 0.482 5.122 4.640 -0.000 0.000 0.255 57 D C -0.356 175.921 176.300 -0.037 0.000 1.187 57 D CA 0.155 54.145 54.000 -0.017 0.000 0.875 57 D CB 0.978 41.768 40.800 -0.017 0.000 1.136 57 D HN 0.633 nan 8.370 nan 0.000 0.469 58 A N 3.352 126.157 122.820 -0.024 0.000 2.829 58 A HA 0.499 4.819 4.320 -0.000 0.000 0.248 58 A C 1.059 178.597 177.584 -0.077 0.000 1.654 58 A CA 0.479 52.496 52.037 -0.034 0.000 0.860 58 A CB -0.001 19.018 19.000 0.033 0.000 1.696 58 A HN 0.652 nan 8.150 nan 0.000 0.576 59 Q N -2.509 117.243 119.800 -0.080 0.000 2.171 59 Q HA -0.383 3.957 4.340 -0.000 0.000 0.177 59 Q C 1.259 177.157 176.000 -0.170 0.000 2.915 59 Q CA 3.515 59.261 55.803 -0.094 0.000 0.195 59 Q CB -1.659 27.049 28.738 -0.049 0.000 0.201 59 Q HN 0.940 nan 8.270 nan 0.000 0.378 60 E N 0.122 120.226 120.200 -0.159 0.000 2.065 60 E HA -0.167 4.183 4.350 -0.000 0.000 0.201 60 E C 1.857 178.293 176.600 -0.274 0.000 1.016 60 E CA 2.028 58.324 56.400 -0.173 0.000 0.818 60 E CB -0.977 28.644 29.700 -0.132 0.000 0.749 60 E HN 0.389 nan 8.360 nan 0.000 0.453 61 V N 0.684 120.344 119.914 -0.423 0.000 2.951 61 V HA -0.094 4.026 4.120 -0.000 0.000 0.255 61 V C 1.828 177.255 176.094 -1.112 0.000 1.088 61 V CA 1.215 63.111 62.300 -0.673 0.000 1.109 61 V CB -0.270 31.085 31.823 -0.780 0.000 0.724 61 V HN 0.226 nan 8.190 nan 0.000 0.471 62 E N 0.192 119.832 120.200 -0.934 0.000 2.267 62 E HA -0.218 4.132 4.350 -0.000 0.000 0.197 62 E C 2.174 178.552 176.600 -0.370 0.000 0.998 62 E CA 1.799 57.728 56.400 -0.785 0.000 0.830 62 E CB -0.167 29.424 29.700 -0.180 0.000 0.751 62 E HN 0.834 nan 8.360 nan 0.000 0.491 63 T N -0.542 113.847 114.554 -0.275 0.000 2.851 63 T HA -0.056 4.294 4.350 -0.000 0.000 0.262 63 T C 2.108 176.760 174.700 -0.080 0.000 1.043 63 T CA 0.547 62.578 62.100 -0.114 0.000 1.140 63 T CB -0.317 68.499 68.868 -0.087 0.000 0.872 63 T HN 0.052 nan 8.240 nan 0.000 0.446 64 I N 0.644 121.126 120.570 -0.146 0.000 2.118 64 I HA -0.126 4.043 4.170 -0.000 0.000 0.241 64 I C 2.395 178.565 176.117 0.089 0.000 1.070 64 I CA 1.979 63.249 61.300 -0.050 0.000 1.327 64 I CB -0.667 37.283 38.000 -0.083 0.000 1.034 64 I HN 0.579 nan 8.210 nan 0.000 0.405 65 W N 0.361 121.658 121.300 -0.006 0.000 3.310 65 W HA 0.130 4.790 4.660 -0.000 0.000 0.259 65 W C 1.592 178.109 176.519 -0.004 0.000 1.324 65 W CA 0.479 57.820 57.345 -0.006 0.000 1.636 65 W CB -1.418 28.038 29.460 -0.006 0.000 1.104 65 W HN -0.100 nan 8.180 nan 0.000 0.722 66 T N -0.960 113.755 114.554 0.269 0.000 2.989 66 T HA 0.086 4.436 4.350 -0.000 0.000 0.250 66 T C 1.433 176.193 174.700 0.100 0.000 0.981 66 T CA 0.472 62.680 62.100 0.180 0.000 0.980 66 T CB -0.071 68.893 68.868 0.161 0.000 1.133 66 T HN -0.063 nan 8.240 nan 0.000 0.489 67 I N 1.390 122.006 120.570 0.077 0.000 2.584 67 I HA 0.215 4.385 4.170 -0.000 0.000 0.255 67 I C 1.888 178.035 176.117 0.050 0.000 1.145 67 I CA 0.529 61.858 61.300 0.049 0.000 1.462 67 I CB -0.287 37.730 38.000 0.028 0.000 1.102 67 I HN 0.228 nan 8.210 nan 0.000 0.433 68 L N 1.188 122.449 121.223 0.064 0.000 1.976 68 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 68 L C -0.472 176.427 176.870 0.048 0.000 1.071 68 L CA 2.352 57.225 54.840 0.055 0.000 0.746 68 L CB -1.629 40.470 42.059 0.067 0.000 0.890 68 L HN 0.123 nan 8.230 nan 0.000 0.432 69 P HA -0.156 nan 4.420 nan 0.000 0.218 69 P C 1.363 178.685 177.300 0.036 0.000 1.148 69 P CA 1.715 64.837 63.100 0.038 0.000 0.822 69 P CB -0.112 31.610 31.700 0.038 0.000 0.784 70 A N -0.942 121.903 122.820 0.043 0.000 1.930 70 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 70 A C 2.174 179.781 177.584 0.039 0.000 1.175 70 A CA 1.266 53.327 52.037 0.039 0.000 0.627 70 A CB -1.450 17.574 19.000 0.039 0.000 0.815 70 A HN 0.123 nan 8.150 nan 0.000 0.443 71 I N -0.566 120.027 120.570 0.037 0.000 2.286 71 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 71 I C 2.223 178.366 176.117 0.043 0.000 1.104 71 I CA 1.074 62.396 61.300 0.038 0.000 1.397 71 I CB -0.241 37.779 38.000 0.033 0.000 1.072 71 I HN 0.281 nan 8.210 nan 0.000 0.417 72 I N 0.580 121.171 120.570 0.035 0.000 2.264 72 I HA -0.323 3.847 4.170 -0.000 0.000 0.248 72 I C 2.402 178.546 176.117 0.045 0.000 1.111 72 I CA 1.446 62.764 61.300 0.029 0.000 1.382 72 I CB -0.237 37.768 38.000 0.008 0.000 1.060 72 I HN 0.216 nan 8.210 nan 0.000 0.418 73 L N 0.117 121.368 121.223 0.046 0.000 2.131 73 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 73 L C 2.467 179.387 176.870 0.084 0.000 1.092 73 L CA 1.346 56.222 54.840 0.060 0.000 0.759 73 L CB -0.386 41.702 42.059 0.049 0.000 0.903 73 L HN 0.259 nan 8.230 nan 0.000 0.435 74 I N -0.257 120.358 120.570 0.075 0.000 2.252 74 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 74 I C 2.339 178.525 176.117 0.115 0.000 1.102 74 I CA 1.161 62.509 61.300 0.080 0.000 1.385 74 I CB -0.204 37.832 38.000 0.060 0.000 1.064 74 I HN 0.226 nan 8.210 nan 0.000 0.414 75 L N 0.347 121.647 121.223 0.128 0.000 2.261 75 L HA -0.217 4.123 4.340 -0.000 0.000 0.216 75 L C 2.269 179.361 176.870 0.370 0.000 1.114 75 L CA 1.401 56.361 54.840 0.200 0.000 0.777 75 L CB -0.438 41.722 42.059 0.169 0.000 0.910 75 L HN 0.316 nan 8.230 nan 0.000 0.440 76 I N -0.998 119.757 120.570 0.308 0.000 2.685 76 I HA -0.047 4.123 4.170 -0.000 0.000 0.251 76 I C 2.769 179.105 176.117 0.366 0.000 1.102 76 I CA 0.680 62.240 61.300 0.433 0.000 1.442 76 I CB -0.395 37.761 38.000 0.261 0.000 1.194 76 I HN 0.061 nan 8.210 nan 0.000 0.448 77 A N 1.819 124.766 122.820 0.213 0.000 1.884 77 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 77 A C 2.309 179.943 177.584 0.084 0.000 1.197 77 A CA 1.737 53.854 52.037 0.133 0.000 0.637 77 A CB -1.114 17.944 19.000 0.095 0.000 0.827 77 A HN 0.347 nan 8.150 nan 0.000 0.450 78 L N -0.629 120.644 121.223 0.084 0.000 1.963 78 L HA -0.198 4.142 4.340 -0.000 0.000 0.220 78 L C -0.160 176.707 176.870 -0.005 0.000 1.076 78 L CA 2.209 57.073 54.840 0.040 0.000 0.772 78 L CB -1.766 40.319 42.059 0.042 0.000 0.892 78 L HN 0.241 nan 8.230 nan 0.000 0.435 79 P HA -0.182 nan 4.420 nan 0.000 0.216 79 P C 1.935 179.026 177.300 -0.348 0.000 1.153 79 P CA 1.721 64.762 63.100 -0.099 0.000 0.858 79 P CB 0.027 31.734 31.700 0.012 0.000 0.789 80 S N -0.984 114.445 115.700 -0.452 0.000 2.353 80 S HA -0.149 4.321 4.470 -0.000 0.000 0.222 80 S C 1.842 176.250 174.600 -0.321 0.000 1.035 80 S CA 1.208 58.991 58.200 -0.695 0.000 1.025 80 S CB -1.070 61.943 63.200 -0.312 0.000 0.902 80 S HN -0.027 nan 8.310 nan 0.000 0.440 81 L N 1.302 122.452 121.223 -0.121 0.000 2.046 81 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 81 L C 2.910 179.830 176.870 0.083 0.000 1.077 81 L CA 1.707 56.553 54.840 0.010 0.000 0.747 81 L CB -0.658 41.465 42.059 0.105 0.000 0.896 81 L HN 0.420 nan 8.230 nan 0.000 0.432 82 R N 1.211 121.720 120.500 0.014 0.000 2.080 82 R HA -0.198 4.142 4.340 -0.000 0.000 0.236 82 R C 2.277 178.577 176.300 -0.000 0.000 1.137 82 R CA 1.851 57.970 56.100 0.031 0.000 0.943 82 R CB -0.401 29.886 30.300 -0.021 0.000 0.846 82 R HN 0.270 nan 8.270 nan 0.000 0.431 83 I N 1.241 121.748 120.570 -0.105 0.000 2.264 83 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 83 I C 2.493 178.543 176.117 -0.112 0.000 1.111 83 I CA 0.797 62.024 61.300 -0.122 0.000 1.382 83 I CB -0.351 37.522 38.000 -0.212 0.000 1.060 83 I HN 0.294 nan 8.210 nan 0.000 0.418 84 L N 0.352 121.487 121.223 -0.147 0.000 2.012 84 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 84 L C 2.385 179.102 176.870 -0.255 0.000 1.073 84 L CA 2.106 56.818 54.840 -0.214 0.000 0.748 84 L CB -0.795 41.096 42.059 -0.281 0.000 0.891 84 L HN 0.125 nan 8.230 nan 0.000 0.431 85 Y N -1.156 119.105 120.300 -0.065 0.000 2.220 85 Y HA -0.207 4.343 4.550 -0.000 0.000 0.291 85 Y C 2.633 178.506 175.900 -0.045 0.000 1.129 85 Y CA 1.771 59.843 58.100 -0.047 0.000 1.161 85 Y CB -0.449 37.986 38.460 -0.042 0.000 0.997 85 Y HN 0.244 nan 8.280 nan 0.000 0.522 86 M N -0.559 119.087 119.600 0.078 0.000 2.195 86 M HA -0.309 4.171 4.480 -0.000 0.000 0.260 86 M C 1.699 177.995 176.300 -0.007 0.000 1.066 86 M CA 1.832 57.148 55.300 0.027 0.000 1.089 86 M CB -0.141 32.459 32.600 0.001 0.000 1.377 86 M HN 0.314 nan 8.290 nan 0.000 0.411 87 M N -0.876 118.701 119.600 -0.039 0.000 2.123 87 M HA -0.099 4.381 4.480 -0.000 0.000 0.263 87 M C 0.384 176.659 176.300 -0.042 0.000 1.069 87 M CA 1.285 56.554 55.300 -0.051 0.000 1.133 87 M CB -0.460 32.094 32.600 -0.077 0.000 1.356 87 M HN 0.062 nan 8.290 nan 0.000 0.415 88 D N 1.786 122.154 120.400 -0.053 0.000 2.870 88 D HA 0.093 4.733 4.640 -0.000 0.000 0.241 88 D C -0.239 176.067 176.300 0.011 0.000 1.234 88 D CA 0.127 54.105 54.000 -0.036 0.000 0.844 88 D CB -0.019 40.736 40.800 -0.076 0.000 1.051 88 D HN 0.225 nan 8.370 nan 0.000 0.469 89 E N -0.122 120.086 120.200 0.013 0.000 2.283 89 E HA 0.274 4.624 4.350 -0.000 0.000 0.267 89 E C -0.263 176.346 176.600 0.015 0.000 1.045 89 E CA -0.898 55.518 56.400 0.027 0.000 0.884 89 E CB 0.942 30.656 29.700 0.022 0.000 1.106 89 E HN 0.038 nan 8.360 nan 0.000 0.408 90 I N 4.312 124.892 120.570 0.017 0.000 2.460 90 I HA 0.035 4.205 4.170 -0.000 0.000 0.297 90 I C -0.546 175.575 176.117 0.006 0.000 1.139 90 I CA 0.227 61.533 61.300 0.010 0.000 1.340 90 I CB -0.832 37.173 38.000 0.010 0.000 1.444 90 I HN 0.318 nan 8.210 nan 0.000 0.557 91 N N 4.429 123.131 118.700 0.002 0.000 2.312 91 N HA 0.453 5.193 4.740 -0.000 0.000 0.296 91 N C -0.876 174.634 175.510 0.001 0.000 1.193 91 N CA -0.984 52.067 53.050 0.001 0.000 0.773 91 N CB 1.091 39.577 38.487 -0.002 0.000 1.435 91 N HN 0.246 nan 8.380 nan 0.000 0.484 92 N N 0.951 119.654 118.700 0.004 0.000 2.564 92 N HA 0.350 5.090 4.740 -0.000 0.000 0.248 92 N C -2.587 172.928 175.510 0.008 0.000 0.986 92 N CA -0.904 52.149 53.050 0.005 0.000 0.921 92 N CB 1.443 39.935 38.487 0.009 0.000 1.136 92 N HN 0.586 nan 8.380 nan 0.000 0.509 93 P HA 0.129 nan 4.420 nan 0.000 0.274 93 P C 0.206 177.518 177.300 0.019 0.000 1.231 93 P CA -0.219 62.884 63.100 0.005 0.000 0.790 93 P CB 1.001 32.696 31.700 -0.009 0.000 0.951 94 S N 0.667 116.386 115.700 0.033 0.000 2.568 94 S HA 0.399 4.869 4.470 -0.000 0.000 0.232 94 S C 0.171 174.825 174.600 0.090 0.000 0.975 94 S CA -0.330 57.908 58.200 0.064 0.000 0.949 94 S CB -0.438 62.807 63.200 0.075 0.000 0.829 94 S HN 0.406 nan 8.310 nan 0.000 0.479 95 L N 0.068 121.324 121.223 0.055 0.000 2.672 95 L HA 0.595 4.935 4.340 -0.000 0.000 0.256 95 L C -1.871 175.005 176.870 0.009 0.000 0.946 95 L CA 0.074 54.957 54.840 0.072 0.000 0.889 95 L CB 1.696 43.821 42.059 0.110 0.000 1.441 95 L HN 0.051 nan 8.230 nan 0.000 0.418 96 T N 2.962 117.513 114.554 -0.005 0.000 2.949 96 T HA 0.711 5.061 4.350 -0.000 0.000 0.300 96 T C -1.096 173.551 174.700 -0.089 0.000 0.988 96 T CA -0.384 61.681 62.100 -0.059 0.000 0.993 96 T CB 1.397 70.224 68.868 -0.068 0.000 0.984 96 T HN 0.403 nan 8.240 nan 0.000 0.442 97 V N 3.558 123.366 119.914 -0.177 0.000 2.667 97 V HA 0.598 4.718 4.120 -0.000 0.000 0.308 97 V C -0.071 175.851 176.094 -0.287 0.000 1.048 97 V CA -1.006 61.103 62.300 -0.319 0.000 0.928 97 V CB 2.162 33.682 31.823 -0.505 0.000 1.004 97 V HN 0.676 nan 8.190 nan 0.000 0.444 98 K N 1.032 121.268 120.400 -0.274 0.000 2.259 98 K HA 0.728 5.048 4.320 -0.000 0.000 0.249 98 K C -0.767 175.636 176.600 -0.329 0.000 0.942 98 K CA -0.494 55.636 56.287 -0.261 0.000 0.816 98 K CB 2.134 34.533 32.500 -0.169 0.000 1.155 98 K HN 0.780 nan 8.250 nan 0.000 0.428 99 T N 1.985 116.287 114.554 -0.419 0.000 2.886 99 T HA 0.559 4.909 4.350 -0.000 0.000 0.292 99 T C -1.342 173.156 174.700 -0.338 0.000 1.012 99 T CA -0.812 60.942 62.100 -0.576 0.000 0.982 99 T CB 0.713 69.014 68.868 -0.944 0.000 1.018 99 T HN 0.339 nan 8.240 nan 0.000 0.451 100 M N 3.812 123.253 119.600 -0.264 0.000 2.142 100 M HA 0.376 4.856 4.480 -0.000 0.000 0.299 100 M C 0.615 176.705 176.300 -0.350 0.000 0.960 100 M CA -0.586 54.563 55.300 -0.251 0.000 0.920 100 M CB 1.168 33.611 32.600 -0.261 0.000 1.541 100 M HN 0.853 nan 8.290 nan 0.000 0.429 101 G N 2.384 110.929 108.800 -0.425 0.000 2.442 101 G HA2 0.421 4.381 3.960 -0.000 0.000 0.249 101 G HA3 0.421 4.381 3.960 -0.000 0.000 0.249 101 G C -0.913 173.225 174.900 -1.269 0.000 1.263 101 G CA 0.098 44.561 45.100 -1.062 0.000 0.846 101 G HN 0.762 nan 8.290 nan 0.000 0.555 102 H N -0.554 117.691 119.070 -1.376 0.000 2.928 102 H HA 0.282 4.838 4.556 -0.000 0.000 0.371 102 H C -0.221 174.441 175.328 -1.109 0.000 1.186 102 H CA -0.719 54.655 56.048 -1.122 0.000 1.134 102 H CB 1.594 30.417 29.762 -1.565 0.000 1.824 102 H HN 0.434 nan 8.280 nan 0.000 0.554 103 Q N 2.347 121.731 119.800 -0.694 0.000 2.371 103 Q HA -0.060 4.280 4.340 -0.000 0.000 0.254 103 Q C -0.582 174.713 176.000 -1.174 0.000 1.264 103 Q CA 0.337 55.435 55.803 -1.176 0.000 0.904 103 Q CB 0.014 27.930 28.738 -1.369 0.000 1.507 103 Q HN 0.554 nan 8.270 nan 0.000 0.495 104 W N 1.633 122.869 121.300 -0.106 0.000 3.079 104 W HA -0.216 4.444 4.660 -0.000 0.000 0.356 104 W C -0.842 175.656 176.519 -0.035 0.000 1.388 104 W CA 0.071 57.408 57.345 -0.014 0.000 0.644 104 W CB -3.201 26.347 29.460 0.147 0.000 2.511 104 W HN 0.713 nan 8.180 nan 0.000 1.141 105 Y N -3.782 116.319 120.300 -0.332 0.000 2.755 105 Y HA 0.549 5.099 4.550 -0.000 0.000 0.368 105 Y C -1.226 174.438 175.900 -0.394 0.000 1.177 105 Y CA -2.718 55.127 58.100 -0.425 0.000 1.290 105 Y CB -0.027 37.783 38.460 -1.083 0.000 1.415 105 Y HN -0.110 nan 8.280 nan 0.000 0.501 106 W N 2.218 123.532 121.300 0.023 0.000 2.639 106 W HA 0.780 5.440 4.660 -0.000 0.000 0.347 106 W C -0.445 176.082 176.519 0.012 0.000 1.067 106 W CA -0.487 56.793 57.345 -0.107 0.000 1.218 106 W CB 2.282 31.696 29.460 -0.078 0.000 1.393 106 W HN 0.750 nan 8.180 nan 0.000 0.557 107 S N 1.017 116.735 115.700 0.030 0.000 2.526 107 S HA 0.702 5.172 4.470 -0.000 0.000 0.293 107 S C -1.516 172.815 174.600 -0.449 0.000 1.092 107 S CA -0.765 57.438 58.200 0.005 0.000 0.980 107 S CB 1.041 64.352 63.200 0.185 0.000 1.048 107 S HN 0.346 nan 8.310 nan 0.000 0.483 108 Y N 0.621 120.749 120.300 -0.287 0.000 2.528 108 Y HA 0.636 5.186 4.550 -0.000 0.000 0.335 108 Y C 0.311 176.084 175.900 -0.212 0.000 1.093 108 Y CA -0.971 56.922 58.100 -0.345 0.000 1.134 108 Y CB 1.686 39.858 38.460 -0.481 0.000 1.253 108 Y HN 0.709 nan 8.280 nan 0.000 0.478 109 E N 1.540 121.748 120.200 0.013 0.000 2.302 109 E HA 0.272 4.622 4.350 -0.000 0.000 0.263 109 E C -1.967 174.732 176.600 0.165 0.000 0.897 109 E CA -0.699 55.778 56.400 0.129 0.000 0.809 109 E CB 1.300 31.020 29.700 0.033 0.000 1.270 109 E HN 0.451 nan 8.360 nan 0.000 0.410 110 Y N 1.348 121.765 120.300 0.195 0.000 2.434 110 Y HA 0.217 4.767 4.550 -0.000 0.000 0.341 110 Y C 1.108 177.091 175.900 0.139 0.000 0.965 110 Y CA -0.728 57.501 58.100 0.215 0.000 1.205 110 Y CB 1.407 40.087 38.460 0.367 0.000 1.121 110 Y HN 0.447 nan 8.280 nan 0.000 0.507 111 T N -3.031 111.632 114.554 0.182 0.000 3.337 111 T HA 0.119 4.469 4.350 -0.000 0.000 0.299 111 T C 0.637 175.330 174.700 -0.013 0.000 0.998 111 T CA -0.334 61.824 62.100 0.096 0.000 0.948 111 T CB 0.025 68.930 68.868 0.061 0.000 1.170 111 T HN 0.369 nan 8.240 nan 0.000 0.508 112 D N 1.340 121.666 120.400 -0.124 0.000 2.104 112 D HA -0.048 4.592 4.640 -0.000 0.000 0.194 112 D C 0.943 176.968 176.300 -0.458 0.000 0.994 112 D CA 1.753 55.504 54.000 -0.415 0.000 0.830 112 D CB 0.104 40.421 40.800 -0.805 0.000 0.959 112 D HN 0.608 nan 8.370 nan 0.000 0.452 113 Y N -0.115 120.233 120.300 0.080 0.000 2.687 113 Y HA 0.270 4.820 4.550 -0.000 0.000 0.246 113 Y C 1.131 177.056 175.900 0.041 0.000 1.061 113 Y CA -0.519 57.612 58.100 0.052 0.000 1.400 113 Y CB -0.259 38.227 38.460 0.043 0.000 1.325 113 Y HN -0.275 nan 8.280 nan 0.000 0.498 114 E N 0.716 121.076 120.200 0.267 0.000 2.227 114 E HA 0.208 4.558 4.350 -0.000 0.000 0.268 114 E C -1.434 175.238 176.600 0.120 0.000 0.990 114 E CA -0.529 55.955 56.400 0.140 0.000 0.856 114 E CB 0.738 30.492 29.700 0.090 0.000 1.159 114 E HN 0.074 nan 8.360 nan 0.000 0.401 115 D N 2.434 122.885 120.400 0.085 0.000 2.688 115 D HA 0.114 4.754 4.640 -0.000 0.000 0.228 115 D C -0.754 175.608 176.300 0.103 0.000 1.116 115 D CA -0.146 53.908 54.000 0.089 0.000 1.023 115 D CB -0.503 40.336 40.800 0.065 0.000 1.100 115 D HN 0.138 nan 8.370 nan 0.000 0.487 116 L N 1.621 122.928 121.223 0.140 0.000 2.319 116 L HA 0.429 4.769 4.340 -0.000 0.000 0.280 116 L C -0.202 176.840 176.870 0.286 0.000 1.099 116 L CA -0.207 54.728 54.840 0.158 0.000 0.828 116 L CB 0.599 42.713 42.059 0.091 0.000 1.150 116 L HN 0.134 nan 8.230 nan 0.000 0.442 117 S N 4.719 120.593 115.700 0.291 0.000 2.566 117 S HA 0.793 5.263 4.470 -0.000 0.000 0.273 117 S C -0.821 174.007 174.600 0.380 0.000 1.157 117 S CA -0.780 57.602 58.200 0.304 0.000 0.938 117 S CB 0.771 64.076 63.200 0.175 0.000 1.087 117 S HN 0.716 nan 8.310 nan 0.000 0.474 118 F N -0.576 119.558 119.950 0.307 0.000 2.675 118 F HA 0.904 5.431 4.527 -0.000 0.000 0.324 118 F C -1.240 174.773 175.800 0.356 0.000 1.106 118 F CA -1.104 57.066 58.000 0.284 0.000 0.970 118 F CB 0.407 39.578 39.000 0.286 0.000 1.385 118 F HN 0.360 nan 8.300 nan 0.000 0.489 119 D N 0.439 121.136 120.400 0.496 0.000 2.256 119 D HA 0.395 5.035 4.640 -0.000 0.000 0.246 119 D C -1.213 175.453 176.300 0.611 0.000 1.042 119 D CA -0.304 53.952 54.000 0.427 0.000 0.841 119 D CB 1.972 42.930 40.800 0.263 0.000 1.223 119 D HN 0.584 nan 8.370 nan 0.000 0.470 120 S N 2.085 118.161 115.700 0.627 0.000 2.520 120 S HA 0.435 4.905 4.470 -0.000 0.000 0.324 120 S C -1.347 173.578 174.600 0.542 0.000 1.069 120 S CA -0.517 58.072 58.200 0.649 0.000 1.121 120 S CB -0.153 63.533 63.200 0.810 0.000 0.971 120 S HN 0.218 nan 8.310 nan 0.000 0.463 121 Y N 2.551 123.051 120.300 0.333 0.000 2.509 121 Y HA 0.458 5.008 4.550 -0.000 0.000 0.341 121 Y C 0.421 176.475 175.900 0.257 0.000 1.038 121 Y CA -1.011 57.263 58.100 0.290 0.000 1.089 121 Y CB 1.549 40.111 38.460 0.170 0.000 1.241 121 Y HN 0.569 nan 8.280 nan 0.000 0.468 122 M N 3.646 123.510 119.600 0.440 0.000 2.228 122 M HA 0.330 4.810 4.480 -0.000 0.000 0.351 122 M C -1.011 175.440 176.300 0.252 0.000 1.233 122 M CA 0.076 55.571 55.300 0.325 0.000 1.129 122 M CB 0.251 33.045 32.600 0.324 0.000 1.604 122 M HN 0.599 nan 8.290 nan 0.000 0.457 123 I N 7.699 128.385 120.570 0.194 0.000 2.436 123 I HA 0.196 4.366 4.170 -0.000 0.000 0.289 123 I C -1.981 174.197 176.117 0.100 0.000 1.083 123 I CA -1.882 59.498 61.300 0.133 0.000 1.372 123 I CB 0.479 38.548 38.000 0.115 0.000 1.408 123 I HN 0.504 nan 8.210 nan 0.000 0.516 124 P HA -0.098 nan 4.420 nan 0.000 0.260 124 P C 1.097 178.408 177.300 0.019 0.000 1.172 124 P CA 0.292 63.406 63.100 0.024 0.000 0.760 124 P CB 0.535 32.241 31.700 0.010 0.000 0.773 125 T N 0.923 115.478 114.554 0.002 0.000 2.802 125 T HA -0.217 4.133 4.350 -0.000 0.000 0.269 125 T C 1.751 176.454 174.700 0.005 0.000 1.062 125 T CA 2.178 64.283 62.100 0.008 0.000 1.133 125 T CB -0.726 68.139 68.868 -0.004 0.000 0.852 125 T HN 0.458 nan 8.240 nan 0.000 0.485 126 S N 1.937 117.634 115.700 -0.005 0.000 2.368 126 S HA -0.115 4.355 4.470 -0.000 0.000 0.224 126 S C 1.631 176.235 174.600 0.005 0.000 1.029 126 S CA 1.076 59.274 58.200 -0.003 0.000 0.988 126 S CB -0.538 62.656 63.200 -0.010 0.000 0.838 126 S HN 0.923 nan 8.310 nan 0.000 0.462 127 E N 1.342 121.548 120.200 0.011 0.000 2.336 127 E HA 0.337 4.687 4.350 -0.000 0.000 0.214 127 E C -0.480 176.135 176.600 0.026 0.000 1.144 127 E CA -0.396 56.013 56.400 0.016 0.000 1.294 127 E CB -0.314 29.394 29.700 0.014 0.000 1.263 127 E HN 0.475 nan 8.360 nan 0.000 0.439 128 L N 1.465 122.704 121.223 0.027 0.000 2.326 128 L HA 0.319 4.659 4.340 -0.000 0.000 0.278 128 L C 0.348 177.234 176.870 0.027 0.000 1.092 128 L CA -0.660 54.201 54.840 0.035 0.000 0.810 128 L CB 1.075 43.156 42.059 0.037 0.000 1.153 128 L HN 0.015 nan 8.230 nan 0.000 0.439 129 K N 3.352 123.770 120.400 0.029 0.000 2.174 129 K HA 0.328 4.648 4.320 -0.000 0.000 0.275 129 K C -2.319 174.293 176.600 0.020 0.000 1.015 129 K CA -1.701 54.599 56.287 0.022 0.000 0.933 129 K CB 0.630 33.144 32.500 0.022 0.000 1.025 129 K HN 0.239 nan 8.250 nan 0.000 0.463 130 P HA -0.164 nan 4.420 nan 0.000 0.261 130 P C 0.542 177.849 177.300 0.012 0.000 1.165 130 P CA 1.363 64.469 63.100 0.011 0.000 0.759 130 P CB 0.359 32.064 31.700 0.008 0.000 0.772 131 G N 1.561 110.367 108.800 0.009 0.000 2.195 131 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.246 131 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.246 131 G C 0.015 174.921 174.900 0.011 0.000 0.984 131 G CA -0.345 44.759 45.100 0.007 0.000 0.633 131 G HN 0.560 nan 8.290 nan 0.000 0.525 132 E N 0.196 120.410 120.200 0.023 0.000 2.301 132 E HA 0.499 4.849 4.350 -0.000 0.000 0.275 132 E C 0.440 177.058 176.600 0.030 0.000 1.030 132 E CA -0.678 55.746 56.400 0.040 0.000 0.852 132 E CB 1.123 30.857 29.700 0.057 0.000 1.060 132 E HN 0.313 nan 8.360 nan 0.000 0.401 133 L N 3.959 125.197 121.223 0.026 0.000 2.433 133 L HA 0.125 4.465 4.340 -0.000 0.000 0.275 133 L C 1.935 178.831 176.870 0.044 0.000 1.128 133 L CA 0.038 54.876 54.840 -0.005 0.000 0.875 133 L CB 0.091 42.083 42.059 -0.112 0.000 1.171 133 L HN 0.609 nan 8.230 nan 0.000 0.463 134 R N 3.343 123.863 120.500 0.034 0.000 2.196 134 R HA -0.213 4.127 4.340 -0.000 0.000 0.244 134 R C 1.109 177.461 176.300 0.087 0.000 1.121 134 R CA 2.067 58.198 56.100 0.052 0.000 0.930 134 R CB -0.115 30.208 30.300 0.039 0.000 0.890 134 R HN 0.632 nan 8.270 nan 0.000 0.435 135 L N 0.227 121.514 121.223 0.107 0.000 2.965 135 L HA 0.191 4.531 4.340 -0.000 0.000 0.254 135 L C 0.899 177.882 176.870 0.189 0.000 1.220 135 L CA -0.302 54.639 54.840 0.169 0.000 1.023 135 L CB 0.694 42.875 42.059 0.203 0.000 1.355 135 L HN 0.231 nan 8.230 nan 0.000 0.545 136 L N -1.418 119.916 121.223 0.185 0.000 2.717 136 L HA 0.232 4.572 4.340 -0.000 0.000 0.239 136 L C 0.607 177.700 176.870 0.371 0.000 1.086 136 L CA -0.009 54.998 54.840 0.278 0.000 0.897 136 L CB 0.592 42.795 42.059 0.240 0.000 1.214 136 L HN 0.130 nan 8.230 nan 0.000 0.508 137 E N 1.328 121.707 120.200 0.299 0.000 2.338 137 E HA 0.198 4.548 4.350 -0.000 0.000 0.272 137 E C -0.579 176.146 176.600 0.208 0.000 1.029 137 E CA 0.121 56.681 56.400 0.267 0.000 0.872 137 E CB 2.552 32.375 29.700 0.205 0.000 1.015 137 E HN -0.193 nan 8.360 nan 0.000 0.417 138 V N 2.517 122.531 119.914 0.168 0.000 2.881 138 V HA 0.074 4.194 4.120 -0.000 0.000 0.316 138 V C 0.684 176.880 176.094 0.171 0.000 1.070 138 V CA -0.480 61.942 62.300 0.203 0.000 0.976 138 V CB 1.872 33.825 31.823 0.217 0.000 1.038 138 V HN 0.693 nan 8.190 nan 0.000 0.446 139 D N 2.514 123.039 120.400 0.208 0.000 2.123 139 D HA -0.064 4.576 4.640 -0.000 0.000 0.200 139 D C 0.347 176.738 176.300 0.152 0.000 0.976 139 D CA 1.020 55.116 54.000 0.160 0.000 0.831 139 D CB -0.217 40.676 40.800 0.156 0.000 0.974 139 D HN 0.470 nan 8.370 nan 0.000 0.469 140 N N 1.002 119.838 118.700 0.226 0.000 2.564 140 N HA 0.227 4.967 4.740 -0.000 0.000 0.248 140 N C -0.558 175.075 175.510 0.206 0.000 0.986 140 N CA -0.398 52.779 53.050 0.211 0.000 0.921 140 N CB 1.676 40.381 38.487 0.363 0.000 1.136 140 N HN 0.107 nan 8.380 nan 0.000 0.509 141 R N 0.132 120.654 120.500 0.036 0.000 2.641 141 R HA 0.181 4.521 4.340 -0.000 0.000 0.269 141 R C 0.344 176.602 176.300 -0.070 0.000 1.074 141 R CA -0.418 55.647 56.100 -0.058 0.000 1.133 141 R CB 1.034 31.234 30.300 -0.168 0.000 1.029 141 R HN 0.218 nan 8.270 nan 0.000 0.488 142 V N 3.667 123.498 119.914 -0.138 0.000 2.372 142 V HA 0.195 4.315 4.120 -0.000 0.000 0.261 142 V C -0.228 175.749 176.094 -0.194 0.000 1.055 142 V CA -0.433 61.811 62.300 -0.094 0.000 0.930 142 V CB 0.983 32.534 31.823 -0.454 0.000 1.031 142 V HN 0.403 nan 8.190 nan 0.000 0.479 143 V N 8.202 127.826 119.914 -0.484 0.000 2.546 143 V HA 0.535 4.655 4.120 -0.000 0.000 0.284 143 V C 0.240 176.204 176.094 -0.218 0.000 1.050 143 V CA -0.187 61.724 62.300 -0.648 0.000 0.981 143 V CB 1.147 32.009 31.823 -1.602 0.000 0.990 143 V HN 0.851 nan 8.190 nan 0.000 0.474 144 L N 5.695 126.783 121.223 -0.226 0.000 2.469 144 L HA 0.544 4.884 4.340 -0.000 0.000 0.256 144 L C -2.766 173.873 176.870 -0.386 0.000 1.006 144 L CA -1.861 52.733 54.840 -0.409 0.000 0.832 144 L CB 3.131 45.073 42.059 -0.195 0.000 1.421 144 L HN 0.368 nan 8.230 nan 0.000 0.410 145 P HA 0.171 nan 4.420 nan 0.000 0.282 145 P C -0.746 176.504 177.300 -0.082 0.000 1.274 145 P CA -0.443 62.540 63.100 -0.194 0.000 0.770 145 P CB 0.912 32.513 31.700 -0.165 0.000 0.867 146 M N 0.709 120.299 119.600 -0.016 0.000 2.167 146 M HA 0.175 4.655 4.480 -0.000 0.000 0.300 146 M C 0.564 176.871 176.300 0.011 0.000 1.171 146 M CA 0.233 55.537 55.300 0.006 0.000 1.171 146 M CB -0.357 32.260 32.600 0.029 0.000 1.396 146 M HN 0.281 nan 8.290 nan 0.000 0.466 147 E N -0.555 119.651 120.200 0.010 0.000 2.805 147 E HA -0.178 4.172 4.350 -0.000 0.000 0.266 147 E C -1.266 175.341 176.600 0.010 0.000 1.092 147 E CA 1.167 57.574 56.400 0.012 0.000 0.781 147 E CB -0.591 29.123 29.700 0.024 0.000 1.379 147 E HN 0.617 nan 8.360 nan 0.000 0.433 148 M N -0.597 119.003 119.600 -0.001 0.000 2.518 148 M HA 0.243 4.723 4.480 -0.000 0.000 0.300 148 M C -0.283 176.011 176.300 -0.010 0.000 1.175 148 M CA -0.648 54.652 55.300 0.001 0.000 0.890 148 M CB 2.182 34.784 32.600 0.003 0.000 1.710 148 M HN -0.225 nan 8.290 nan 0.000 0.453 149 T N 4.066 118.619 114.554 -0.002 0.000 2.743 149 T HA 0.446 4.796 4.350 -0.000 0.000 0.290 149 T C 0.026 174.719 174.700 -0.012 0.000 0.908 149 T CA 0.057 62.152 62.100 -0.008 0.000 1.092 149 T CB -0.610 68.256 68.868 -0.003 0.000 0.882 149 T HN 0.348 nan 8.240 nan 0.000 0.531 150 I N 2.962 123.516 120.570 -0.025 0.000 2.498 150 I HA 0.488 4.658 4.170 -0.000 0.000 0.301 150 I C 0.606 176.697 176.117 -0.044 0.000 0.984 150 I CA -1.026 60.252 61.300 -0.037 0.000 1.204 150 I CB 1.469 39.435 38.000 -0.056 0.000 1.362 150 I HN 0.313 nan 8.210 nan 0.000 0.471 151 R N 6.289 126.755 120.500 -0.057 0.000 2.310 151 R HA 0.496 4.836 4.340 -0.000 0.000 0.324 151 R C -1.212 175.019 176.300 -0.115 0.000 0.955 151 R CA -0.682 55.376 56.100 -0.070 0.000 0.830 151 R CB 1.016 31.280 30.300 -0.059 0.000 1.154 151 R HN 0.538 nan 8.270 nan 0.000 0.458 152 M N 5.373 124.889 119.600 -0.140 0.000 2.318 152 M HA 0.379 4.859 4.480 -0.000 0.000 0.347 152 M C -0.654 175.517 176.300 -0.215 0.000 1.175 152 M CA -0.707 54.449 55.300 -0.241 0.000 1.075 152 M CB 1.497 33.901 32.600 -0.326 0.000 1.614 152 M HN 0.551 nan 8.290 nan 0.000 0.456 153 L N 3.228 124.299 121.223 -0.253 0.000 2.372 153 L HA 0.507 4.847 4.340 -0.000 0.000 0.273 153 L C -0.826 175.902 176.870 -0.237 0.000 0.989 153 L CA -0.813 53.911 54.840 -0.193 0.000 0.841 153 L CB 1.773 43.743 42.059 -0.147 0.000 1.225 153 L HN 0.339 nan 8.230 nan 0.000 0.414 154 V N 1.954 121.752 119.914 -0.193 0.000 2.439 154 V HA 0.665 4.785 4.120 -0.000 0.000 0.282 154 V C 0.156 176.200 176.094 -0.085 0.000 1.039 154 V CA -0.146 62.055 62.300 -0.166 0.000 0.913 154 V CB 1.520 33.292 31.823 -0.085 0.000 0.983 154 V HN 0.828 nan 8.190 nan 0.000 0.460 155 S N 2.689 118.339 115.700 -0.082 0.000 2.688 155 S HA 0.802 5.272 4.470 -0.000 0.000 0.275 155 S C -0.915 173.624 174.600 -0.103 0.000 1.175 155 S CA -0.058 58.095 58.200 -0.077 0.000 0.818 155 S CB 2.134 65.273 63.200 -0.101 0.000 1.157 155 S HN 1.040 nan 8.310 nan 0.000 0.482 156 S N -0.271 115.345 115.700 -0.140 0.000 2.588 156 S HA 0.563 5.033 4.470 -0.000 0.000 0.275 156 S C -0.734 173.705 174.600 -0.270 0.000 1.130 156 S CA -0.421 57.640 58.200 -0.232 0.000 0.855 156 S CB 1.824 64.961 63.200 -0.106 0.000 1.116 156 S HN 0.725 nan 8.310 nan 0.000 0.472 157 E N 0.616 120.563 120.200 -0.420 0.000 2.501 157 E HA 0.169 4.519 4.350 -0.000 0.000 0.201 157 E C -0.548 175.922 176.600 -0.216 0.000 1.016 157 E CA 0.154 56.364 56.400 -0.315 0.000 0.920 157 E CB 0.406 29.881 29.700 -0.375 0.000 1.023 157 E HN 0.744 nan 8.360 nan 0.000 0.474 158 D N -1.517 118.760 120.400 -0.205 0.000 3.269 158 D HA -0.006 4.634 4.640 -0.000 0.000 0.119 158 D C 0.604 176.821 176.300 -0.137 0.000 1.465 158 D CA -0.156 53.753 54.000 -0.152 0.000 1.424 158 D CB -0.181 40.517 40.800 -0.170 0.000 2.075 158 D HN -0.094 nan 8.370 nan 0.000 0.311 159 V N -0.426 119.387 119.914 -0.167 0.000 3.641 159 V HA 0.453 4.573 4.120 -0.000 0.000 0.286 159 V C 0.618 176.558 176.094 -0.256 0.000 1.027 159 V CA -0.978 61.196 62.300 -0.210 0.000 1.032 159 V CB -0.216 31.450 31.823 -0.261 0.000 1.238 159 V HN 0.381 nan 8.190 nan 0.000 0.439 160 L N 1.626 122.684 121.223 -0.274 0.000 2.417 160 L HA 0.509 4.849 4.340 -0.000 0.000 0.268 160 L C 0.329 176.937 176.870 -0.436 0.000 1.158 160 L CA 0.036 54.742 54.840 -0.224 0.000 0.819 160 L CB 0.167 42.139 42.059 -0.144 0.000 1.112 160 L HN 0.757 nan 8.230 nan 0.000 0.458 161 H N 0.332 119.355 119.070 -0.080 0.000 2.966 161 H HA 0.437 4.993 4.556 -0.000 0.000 0.330 161 H C -1.271 174.152 175.328 0.158 0.000 1.292 161 H CA -0.692 55.329 56.048 -0.045 0.000 1.127 161 H CB 2.330 31.897 29.762 -0.324 0.000 1.863 161 H HN 0.436 nan 8.280 nan 0.000 0.543 162 S N 0.513 116.514 115.700 0.501 0.000 2.677 162 S HA 0.201 4.671 4.470 -0.000 0.000 0.283 162 S C -1.778 173.202 174.600 0.634 0.000 1.159 162 S CA -0.652 57.825 58.200 0.462 0.000 1.001 162 S CB 0.630 63.985 63.200 0.258 0.000 1.032 162 S HN 0.471 nan 8.310 nan 0.000 0.487 163 W N 5.624 127.081 121.300 0.262 0.000 2.332 163 W HA 0.676 5.336 4.660 0.000 0.000 0.306 163 W C -0.298 176.155 176.519 -0.110 0.000 1.149 163 W CA -0.076 57.143 57.345 -0.209 0.000 1.271 163 W CB 0.631 29.800 29.460 -0.483 0.000 1.243 163 W HN 0.795 nan 8.180 nan 0.000 0.459 164 A N 4.253 126.767 122.820 -0.509 0.000 2.498 164 A HA 0.823 5.143 4.320 -0.000 0.000 0.298 164 A C -1.799 175.416 177.584 -0.614 0.000 1.075 164 A CA -0.760 51.028 52.037 -0.415 0.000 0.714 164 A CB 1.940 20.851 19.000 -0.148 0.000 1.299 164 A HN 0.444 nan 8.150 nan 0.000 0.407 165 V N 3.199 122.837 119.914 -0.460 0.000 2.658 165 V HA 0.217 4.337 4.120 -0.000 0.000 0.259 165 V C -2.083 173.897 176.094 -0.189 0.000 0.933 165 V CA -0.731 61.355 62.300 -0.356 0.000 0.871 165 V CB 1.122 32.682 31.823 -0.438 0.000 1.062 165 V HN 0.734 nan 8.190 nan 0.000 0.479 166 P HA -0.212 nan 4.420 nan 0.000 0.219 166 P C 1.779 179.019 177.300 -0.099 0.000 1.158 166 P CA 2.014 65.066 63.100 -0.080 0.000 0.895 166 P CB 0.220 31.908 31.700 -0.020 0.000 0.792 167 S N -0.900 114.750 115.700 -0.083 0.000 2.400 167 S HA -0.111 4.359 4.470 -0.000 0.000 0.232 167 S C 1.693 176.165 174.600 -0.213 0.000 1.025 167 S CA 1.087 59.209 58.200 -0.131 0.000 0.993 167 S CB -0.908 62.208 63.200 -0.140 0.000 0.808 167 S HN 0.177 nan 8.310 nan 0.000 0.478 168 L N 0.543 121.645 121.223 -0.202 0.000 2.607 168 L HA 0.258 4.598 4.340 -0.000 0.000 0.228 168 L C 1.406 178.187 176.870 -0.148 0.000 1.123 168 L CA 0.209 54.937 54.840 -0.188 0.000 0.890 168 L CB -0.562 41.404 42.059 -0.155 0.000 1.103 168 L HN 0.480 nan 8.230 nan 0.000 0.468 169 G N 1.580 110.288 108.800 -0.155 0.000 2.272 169 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.280 169 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.280 169 G C -0.291 174.547 174.900 -0.104 0.000 1.067 169 G CA 0.039 45.048 45.100 -0.152 0.000 0.902 169 G HN 0.262 nan 8.290 nan 0.000 0.500 170 L N -1.169 119.998 121.223 -0.093 0.000 2.354 170 L HA 0.958 5.298 4.340 -0.000 0.000 0.269 170 L C 0.017 176.857 176.870 -0.050 0.000 1.005 170 L CA -1.220 53.593 54.840 -0.044 0.000 0.819 170 L CB 2.576 44.640 42.059 0.007 0.000 1.311 170 L HN 0.197 nan 8.230 nan 0.000 0.423 171 K N 0.720 121.128 120.400 0.013 0.000 2.575 171 K HA 0.530 4.850 4.320 -0.000 0.000 0.271 171 K C -1.789 174.860 176.600 0.082 0.000 1.013 171 K CA -0.169 56.139 56.287 0.035 0.000 0.939 171 K CB 1.773 34.281 32.500 0.015 0.000 1.328 171 K HN 0.622 nan 8.250 nan 0.000 0.450 172 T N 3.219 117.861 114.554 0.145 0.000 3.011 172 T HA 0.262 4.612 4.350 -0.000 0.000 0.303 172 T C -1.319 173.482 174.700 0.169 0.000 0.997 172 T CA -0.752 61.426 62.100 0.131 0.000 1.007 172 T CB 1.192 70.134 68.868 0.123 0.000 1.017 172 T HN 0.524 nan 8.240 nan 0.000 0.443 173 D N 2.251 122.724 120.400 0.122 0.000 2.400 173 D HA 0.442 5.082 4.640 -0.000 0.000 0.238 173 D C 0.061 176.444 176.300 0.139 0.000 1.157 173 D CA 0.011 54.092 54.000 0.136 0.000 0.889 173 D CB 0.573 41.416 40.800 0.073 0.000 1.199 173 D HN 0.656 nan 8.370 nan 0.000 0.436 174 A N 2.069 124.991 122.820 0.170 0.000 2.394 174 A HA 0.492 4.812 4.320 -0.000 0.000 0.333 174 A C -0.448 177.162 177.584 0.045 0.000 1.397 174 A CA -0.583 51.533 52.037 0.132 0.000 0.884 174 A CB -0.282 18.861 19.000 0.238 0.000 1.147 174 A HN 0.439 nan 8.150 nan 0.000 0.505 175 I N 4.669 125.242 120.570 0.004 0.000 2.339 175 I HA 0.325 4.495 4.170 -0.000 0.000 0.290 175 I C -1.982 174.107 176.117 -0.047 0.000 0.994 175 I CA -2.208 59.076 61.300 -0.026 0.000 1.191 175 I CB 1.791 39.777 38.000 -0.024 0.000 1.343 175 I HN 0.411 nan 8.210 nan 0.000 0.458 176 P HA -0.020 nan 4.420 nan 0.000 0.265 176 P C 0.855 178.118 177.300 -0.061 0.000 1.187 176 P CA 0.612 63.666 63.100 -0.077 0.000 0.766 176 P CB 0.606 32.256 31.700 -0.083 0.000 0.820 177 G N 1.220 109.982 108.800 -0.062 0.000 2.168 177 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.263 177 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.263 177 G C 0.260 175.133 174.900 -0.045 0.000 0.977 177 G CA 0.230 45.300 45.100 -0.050 0.000 0.659 177 G HN 0.813 nan 8.290 nan 0.000 0.533 178 R N -0.622 119.849 120.500 -0.048 0.000 2.744 178 R HA 0.690 5.030 4.340 -0.000 0.000 0.279 178 R C -0.963 175.308 176.300 -0.048 0.000 0.977 178 R CA -1.024 55.051 56.100 -0.042 0.000 0.906 178 R CB 0.931 31.211 30.300 -0.034 0.000 1.197 178 R HN 0.122 nan 8.270 nan 0.000 0.463 179 L N 4.314 125.509 121.223 -0.047 0.000 2.337 179 L HA 0.373 4.713 4.340 -0.000 0.000 0.269 179 L C -0.757 176.083 176.870 -0.050 0.000 1.018 179 L CA -0.771 54.036 54.840 -0.056 0.000 0.876 179 L CB 1.252 43.276 42.059 -0.057 0.000 1.236 179 L HN 0.511 nan 8.230 nan 0.000 0.436 180 N N 3.033 121.704 118.700 -0.048 0.000 2.499 180 N HA 0.215 4.955 4.740 -0.000 0.000 0.281 180 N C -0.536 174.942 175.510 -0.054 0.000 1.098 180 N CA -0.159 52.868 53.050 -0.038 0.000 0.979 180 N CB 2.006 40.483 38.487 -0.017 0.000 1.121 180 N HN 0.527 nan 8.380 nan 0.000 0.466 181 Q N 0.551 120.323 119.800 -0.047 0.000 2.266 181 Q HA 0.552 4.892 4.340 -0.000 0.000 0.261 181 Q C -1.111 174.864 176.000 -0.042 0.000 0.985 181 Q CA -0.486 55.283 55.803 -0.056 0.000 0.873 181 Q CB 1.333 30.042 28.738 -0.049 0.000 1.306 181 Q HN 0.509 nan 8.270 nan 0.000 0.447 182 T N 1.338 115.864 114.554 -0.048 0.000 2.932 182 T HA 0.357 4.707 4.350 -0.000 0.000 0.318 182 T C -1.406 173.279 174.700 -0.026 0.000 1.265 182 T CA -0.405 61.682 62.100 -0.022 0.000 1.036 182 T CB 1.827 70.708 68.868 0.021 0.000 1.209 182 T HN 0.574 nan 8.240 nan 0.000 0.484 183 T N 4.139 118.683 114.554 -0.016 0.000 2.733 183 T HA 0.516 4.866 4.350 -0.000 0.000 0.294 183 T C -0.241 174.455 174.700 -0.006 0.000 0.956 183 T CA -0.308 61.781 62.100 -0.018 0.000 0.987 183 T CB 0.273 69.129 68.868 -0.020 0.000 0.920 183 T HN 0.483 nan 8.240 nan 0.000 0.470 184 L N 4.628 125.848 121.223 -0.004 0.000 2.307 184 L HA 0.701 5.041 4.340 -0.000 0.000 0.282 184 L C -0.326 176.535 176.870 -0.016 0.000 1.051 184 L CA -0.538 54.307 54.840 0.008 0.000 0.804 184 L CB 1.066 43.149 42.059 0.040 0.000 1.197 184 L HN 0.495 nan 8.230 nan 0.000 0.431 185 M N 5.206 124.789 119.600 -0.028 0.000 2.483 185 M HA 0.132 4.612 4.480 -0.000 0.000 0.251 185 M C -0.880 175.391 176.300 -0.049 0.000 1.157 185 M CA -0.104 55.177 55.300 -0.033 0.000 0.837 185 M CB 0.981 33.564 32.600 -0.029 0.000 2.535 185 M HN 0.624 nan 8.290 nan 0.000 0.374 186 S N 1.199 116.869 115.700 -0.050 0.000 2.564 186 S HA 0.354 4.824 4.470 -0.000 0.000 0.278 186 S C 0.963 175.539 174.600 -0.040 0.000 1.333 186 S CA 0.403 58.560 58.200 -0.072 0.000 1.048 186 S CB 0.646 63.818 63.200 -0.046 0.000 0.900 186 S HN 0.669 nan 8.310 nan 0.000 0.505 187 S N 3.885 119.555 115.700 -0.049 0.000 2.574 187 S HA 0.368 4.838 4.470 -0.000 0.000 0.242 187 S C 0.151 174.754 174.600 0.004 0.000 0.982 187 S CA -0.758 57.431 58.200 -0.019 0.000 0.977 187 S CB -0.376 62.811 63.200 -0.023 0.000 0.814 187 S HN 0.847 nan 8.310 nan 0.000 0.464 188 R N 1.165 121.681 120.500 0.027 0.000 2.633 188 R HA 0.372 4.712 4.340 -0.000 0.000 0.255 188 R C -3.435 172.955 176.300 0.150 0.000 1.106 188 R CA -1.186 54.957 56.100 0.072 0.000 0.959 188 R CB 1.347 31.687 30.300 0.066 0.000 1.259 188 R HN 0.039 nan 8.270 nan 0.000 0.453 189 P HA 0.422 nan 4.420 nan 0.000 0.272 189 P C -0.267 177.060 177.300 0.045 0.000 1.240 189 P CA 0.408 63.549 63.100 0.068 0.000 0.791 189 P CB 1.443 33.142 31.700 -0.001 0.000 0.978 190 G N -0.066 108.666 108.800 -0.113 0.000 2.339 190 G HA2 0.224 4.184 3.960 -0.000 0.000 0.275 190 G HA3 0.224 4.184 3.960 -0.000 0.000 0.275 190 G C -2.027 172.527 174.900 -0.576 0.000 1.323 190 G CA -0.822 44.061 45.100 -0.361 0.000 0.927 190 G HN 0.487 nan 8.290 nan 0.000 0.486 191 L N 0.185 120.988 121.223 -0.701 0.000 2.333 191 L HA 0.632 4.972 4.340 -0.000 0.000 0.280 191 L C -1.341 175.119 176.870 -0.683 0.000 1.004 191 L CA -0.808 53.720 54.840 -0.521 0.000 0.820 191 L CB 1.791 43.757 42.059 -0.155 0.000 1.247 191 L HN 0.498 nan 8.230 nan 0.000 0.416 192 Y N 2.196 122.473 120.300 -0.039 0.000 2.326 192 Y HA 0.474 5.024 4.550 -0.000 0.000 0.331 192 Y C -0.461 175.415 175.900 -0.040 0.000 0.962 192 Y CA -1.039 57.087 58.100 0.043 0.000 1.167 192 Y CB 1.184 39.630 38.460 -0.023 0.000 1.148 192 Y HN 0.296 nan 8.280 nan 0.000 0.463 193 Y N 1.198 121.537 120.300 0.066 0.000 2.352 193 Y HA 0.767 5.317 4.550 0.000 0.000 0.326 193 Y C 0.813 176.681 175.900 -0.052 0.000 1.166 193 Y CA -1.116 56.983 58.100 -0.001 0.000 1.182 193 Y CB 1.691 40.157 38.460 0.011 0.000 1.216 193 Y HN 0.680 nan 8.280 nan 0.000 0.474 194 G N 0.842 109.660 108.800 0.030 0.000 2.682 194 G HA2 0.674 4.634 3.960 -0.000 0.000 0.290 194 G HA3 0.674 4.634 3.960 -0.000 0.000 0.290 194 G C -1.831 173.039 174.900 -0.050 0.000 1.425 194 G CA -0.993 44.051 45.100 -0.094 0.000 0.807 194 G HN 0.481 nan 8.290 nan 0.000 0.482 195 Q N -1.231 118.541 119.800 -0.047 0.000 2.501 195 Q HA 0.418 4.758 4.340 -0.000 0.000 0.288 195 Q C -0.848 175.231 176.000 0.131 0.000 1.051 195 Q CA -0.819 55.019 55.803 0.058 0.000 0.788 195 Q CB 2.849 31.610 28.738 0.037 0.000 1.469 195 Q HN 0.723 nan 8.270 nan 0.000 0.416 196 C N 1.212 120.691 119.300 0.298 0.000 2.648 196 C HA 0.126 4.586 4.460 -0.000 0.000 0.406 196 C C 0.568 175.753 174.990 0.325 0.000 1.406 196 C CA 0.260 59.561 59.018 0.470 0.000 1.610 196 C CB -1.049 26.986 27.740 0.493 0.000 2.451 196 C HN 0.686 nan 8.230 nan 0.000 0.608 197 S N 4.135 120.024 115.700 0.315 0.000 2.577 197 S HA 0.325 4.795 4.470 -0.000 0.000 0.239 197 S C -0.434 174.303 174.600 0.228 0.000 1.236 197 S CA -0.011 58.328 58.200 0.232 0.000 1.233 197 S CB -0.478 62.802 63.200 0.133 0.000 0.908 197 S HN 0.882 nan 8.310 nan 0.000 0.493 198 E N 1.042 121.418 120.200 0.293 0.000 2.481 198 E HA 0.260 4.610 4.350 -0.000 0.000 0.301 198 E C -1.014 175.344 176.600 -0.403 0.000 0.948 198 E CA -0.399 56.012 56.400 0.018 0.000 0.804 198 E CB 0.910 30.616 29.700 0.011 0.000 1.265 198 E HN 0.298 nan 8.360 nan 0.000 0.406 199 I N 4.886 125.083 120.570 -0.621 0.000 2.742 199 I HA 0.036 4.206 4.170 -0.000 0.000 0.287 199 I C 0.372 176.173 176.117 -0.527 0.000 1.186 199 I CA 0.489 61.239 61.300 -0.917 0.000 1.417 199 I CB 0.056 37.803 38.000 -0.423 0.000 1.377 199 I HN 0.835 nan 8.210 nan 0.000 0.556 200 C N 4.819 123.874 119.300 -0.408 0.000 3.359 200 C HA 0.804 5.264 4.460 -0.000 0.000 0.258 200 C C 0.463 175.588 174.990 0.224 0.000 1.840 200 C CA 0.044 58.962 59.018 -0.167 0.000 1.746 200 C CB -1.146 26.366 27.740 -0.381 0.000 3.306 200 C HN 1.221 nan 8.230 nan 0.000 0.485 201 G N 1.262 110.174 108.800 0.186 0.000 2.362 201 G HA2 0.094 4.054 3.960 -0.000 0.000 0.517 201 G HA3 0.094 4.054 3.960 -0.000 0.000 0.517 201 G C 0.481 175.395 174.900 0.022 0.000 1.256 201 G CA -0.022 45.260 45.100 0.303 0.000 1.027 201 G HN 0.503 nan 8.290 nan 0.000 0.491 202 S N -0.017 115.547 115.700 -0.225 0.000 2.381 202 S HA -0.191 4.279 4.470 -0.000 0.000 0.230 202 S C 1.494 175.739 174.600 -0.591 0.000 1.052 202 S CA 2.257 60.184 58.200 -0.455 0.000 1.068 202 S CB -0.304 62.592 63.200 -0.508 0.000 0.918 202 S HN 0.635 nan 8.310 nan 0.000 0.448 203 N N 0.085 118.005 118.700 -1.300 0.000 2.376 203 N HA 0.179 4.919 4.740 -0.000 0.000 0.249 203 N C 0.836 176.121 175.510 -0.374 0.000 1.140 203 N CA -0.088 52.559 53.050 -0.672 0.000 0.870 203 N CB 0.276 38.471 38.487 -0.488 0.000 1.124 203 N HN 0.345 nan 8.380 nan 0.000 0.505 204 H N 0.690 119.568 119.070 -0.319 0.000 2.390 204 H HA -0.115 4.441 4.556 -0.000 0.000 0.298 204 H C 1.333 176.553 175.328 -0.181 0.000 1.106 204 H CA 2.091 58.096 56.048 -0.072 0.000 1.297 204 H CB 0.039 29.765 29.762 -0.060 0.000 1.375 204 H HN 0.159 nan 8.280 nan 0.000 0.509 205 S N -0.721 114.521 115.700 -0.764 0.000 2.522 205 S HA 0.011 4.481 4.470 -0.000 0.000 0.227 205 S C 0.240 174.374 174.600 -0.777 0.000 0.986 205 S CA 0.203 57.831 58.200 -0.953 0.000 0.929 205 S CB -0.066 62.451 63.200 -1.138 0.000 0.769 205 S HN 0.317 nan 8.310 nan 0.000 0.529 206 F N 2.427 122.380 119.950 0.005 0.000 2.942 206 F HA 0.509 5.036 4.527 -0.000 0.000 0.324 206 F C 0.354 176.264 175.800 0.183 0.000 1.265 206 F CA -1.219 56.830 58.000 0.081 0.000 1.255 206 F CB -0.416 38.613 39.000 0.049 0.000 1.048 206 F HN 0.136 nan 8.300 nan 0.000 0.512 207 M N 0.354 120.134 119.600 0.301 0.000 3.093 207 M HA 0.463 4.943 4.480 -0.000 0.000 0.336 207 M C -3.299 173.278 176.300 0.461 0.000 1.637 207 M CA -1.440 54.075 55.300 0.359 0.000 0.543 207 M CB 1.261 34.019 32.600 0.264 0.000 1.571 207 M HN -0.236 nan 8.290 nan 0.000 0.431 208 P HA 0.421 nan 4.420 nan 0.000 0.275 208 P C -0.733 176.739 177.300 0.286 0.000 1.270 208 P CA -0.047 63.236 63.100 0.306 0.000 0.791 208 P CB 1.476 33.328 31.700 0.254 0.000 1.089 209 I N -0.510 120.110 120.570 0.083 0.000 2.499 209 I HA 0.284 4.454 4.170 -0.000 0.000 0.288 209 I C -0.698 175.344 176.117 -0.125 0.000 1.048 209 I CA -0.960 60.305 61.300 -0.058 0.000 1.062 209 I CB 2.351 40.102 38.000 -0.415 0.000 1.238 209 I HN -0.032 nan 8.210 nan 0.000 0.426 210 V N 6.906 126.731 119.914 -0.149 0.000 2.447 210 V HA 0.383 4.503 4.120 -0.000 0.000 0.292 210 V C -0.449 175.484 176.094 -0.268 0.000 1.021 210 V CA -0.552 61.528 62.300 -0.367 0.000 0.850 210 V CB 1.689 33.192 31.823 -0.534 0.000 1.005 210 V HN 0.379 nan 8.190 nan 0.000 0.426 211 L N 4.047 125.136 121.223 -0.223 0.000 2.292 211 L HA 0.515 4.855 4.340 -0.000 0.000 0.284 211 L C 0.274 177.035 176.870 -0.182 0.000 1.065 211 L CA 0.398 55.167 54.840 -0.118 0.000 0.806 211 L CB 1.217 43.292 42.059 0.027 0.000 1.175 211 L HN 0.749 nan 8.230 nan 0.000 0.431 212 E N 3.958 124.042 120.200 -0.192 0.000 2.185 212 E HA 0.453 4.803 4.350 -0.000 0.000 0.261 212 E C -1.654 174.846 176.600 -0.167 0.000 0.879 212 E CA -0.709 55.559 56.400 -0.221 0.000 0.756 212 E CB 0.988 30.534 29.700 -0.258 0.000 1.152 212 E HN 0.398 nan 8.360 nan 0.000 0.416 213 L N 5.579 126.734 121.223 -0.112 0.000 2.276 213 L HA 0.391 4.731 4.340 -0.000 0.000 0.286 213 L C -0.257 176.580 176.870 -0.055 0.000 1.024 213 L CA -0.591 54.217 54.840 -0.052 0.000 0.826 213 L CB 1.348 43.438 42.059 0.051 0.000 1.211 213 L HN 0.391 nan 8.230 nan 0.000 0.422 214 V N 1.459 121.347 119.914 -0.043 0.000 3.158 214 V HA 0.800 4.920 4.120 -0.000 0.000 0.315 214 V C -2.686 173.446 176.094 0.063 0.000 1.148 214 V CA -2.792 59.489 62.300 -0.032 0.000 1.042 214 V CB 1.809 33.607 31.823 -0.041 0.000 1.101 214 V HN 0.397 nan 8.190 nan 0.000 0.448 215 P HA 0.236 nan 4.420 nan 0.000 0.272 215 P C 1.123 178.602 177.300 0.299 0.000 1.223 215 P CA -0.227 62.994 63.100 0.201 0.000 0.784 215 P CB 0.631 32.484 31.700 0.255 0.000 0.923 216 L N 1.931 123.301 121.223 0.245 0.000 1.991 216 L HA -0.320 4.020 4.340 -0.000 0.000 0.221 216 L C 2.353 179.397 176.870 0.290 0.000 1.079 216 L CA 2.061 57.080 54.840 0.298 0.000 0.778 216 L CB -0.426 41.758 42.059 0.209 0.000 0.893 216 L HN 0.524 nan 8.230 nan 0.000 0.437 217 K N -0.555 119.955 120.400 0.183 0.000 2.032 217 K HA -0.286 4.034 4.320 -0.000 0.000 0.218 217 K C 2.028 178.638 176.600 0.016 0.000 1.054 217 K CA 2.552 58.856 56.287 0.027 0.000 0.941 217 K CB -0.532 31.899 32.500 -0.115 0.000 0.720 217 K HN 0.331 nan 8.250 nan 0.000 0.449 218 Y N -0.336 120.029 120.300 0.109 0.000 2.352 218 Y HA -0.146 4.404 4.550 -0.000 0.000 0.292 218 Y C 2.137 178.150 175.900 0.189 0.000 1.136 218 Y CA 1.036 59.206 58.100 0.116 0.000 1.227 218 Y CB -0.486 38.032 38.460 0.097 0.000 0.991 218 Y HN 0.189 nan 8.280 nan 0.000 0.545 219 F N 2.024 122.131 119.950 0.262 0.000 2.075 219 F HA -0.213 4.314 4.527 0.000 0.000 0.297 219 F C 2.283 178.250 175.800 0.280 0.000 1.113 219 F CA 1.989 60.141 58.000 0.252 0.000 1.218 219 F CB -0.698 38.420 39.000 0.197 0.000 0.984 219 F HN 0.248 nan 8.300 nan 0.000 0.472 220 E N 0.438 120.497 120.200 -0.235 0.000 2.110 220 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 220 E C 1.992 178.442 176.600 -0.251 0.000 0.988 220 E CA 1.497 57.673 56.400 -0.372 0.000 0.804 220 E CB -0.694 28.891 29.700 -0.192 0.000 0.745 220 E HN 0.482 nan 8.360 nan 0.000 0.458 221 K N 0.262 120.592 120.400 -0.116 0.000 2.103 221 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 221 K C 1.849 178.387 176.600 -0.103 0.000 1.052 221 K CA 1.364 57.589 56.287 -0.104 0.000 0.945 221 K CB -0.305 32.156 32.500 -0.065 0.000 0.722 221 K HN 0.237 nan 8.250 nan 0.000 0.443 222 W N 2.086 123.290 121.300 -0.159 0.000 2.354 222 W HA -0.221 4.439 4.660 0.000 0.000 0.315 222 W C 2.459 178.830 176.519 -0.245 0.000 1.206 222 W CA 1.873 59.125 57.345 -0.155 0.000 1.290 222 W CB -0.714 28.693 29.460 -0.087 0.000 1.152 222 W HN -0.033 nan 8.180 nan 0.000 0.489 223 S N 0.356 115.674 115.700 -0.637 0.000 2.380 223 S HA -0.294 4.176 4.470 -0.000 0.000 0.229 223 S C 2.010 176.209 174.600 -0.670 0.000 1.043 223 S CA 2.488 60.141 58.200 -0.912 0.000 1.038 223 S CB -0.972 61.814 63.200 -0.690 0.000 0.872 223 S HN 0.440 nan 8.310 nan 0.000 0.456 224 A N 1.046 123.598 122.820 -0.447 0.000 1.873 224 A HA -0.020 4.300 4.320 -0.000 0.000 0.215 224 A C 2.377 179.775 177.584 -0.310 0.000 1.186 224 A CA 2.030 53.880 52.037 -0.311 0.000 0.616 224 A CB -1.212 17.654 19.000 -0.225 0.000 0.823 224 A HN 0.858 nan 8.150 nan 0.000 0.442 225 S N -1.555 113.948 115.700 -0.329 0.000 2.537 225 S HA -0.081 4.389 4.470 -0.000 0.000 0.240 225 S C 1.505 175.895 174.600 -0.350 0.000 0.981 225 S CA 1.613 59.647 58.200 -0.277 0.000 0.948 225 S CB -0.324 62.744 63.200 -0.220 0.000 0.759 225 S HN 0.318 nan 8.310 nan 0.000 0.531 226 M N 0.116 119.397 119.600 -0.532 0.000 2.502 226 M HA 0.494 4.974 4.480 -0.000 0.000 0.243 226 M C -0.439 175.679 176.300 -0.303 0.000 1.130 226 M CA 0.066 55.041 55.300 -0.540 0.000 1.055 226 M CB -0.622 31.373 32.600 -1.009 0.000 1.457 226 M HN 0.366 nan 8.290 nan 0.000 0.488 227 L N 0.000 121.072 121.223 -0.252 0.000 2.949 227 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 227 L CA 0.000 54.754 54.840 -0.144 0.000 0.813 227 L CB 0.000 42.009 42.059 -0.083 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502