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_B 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 1.554 124.382 122.820 0.013 0.000 2.290 2 A HA 0.791 5.111 4.320 0.000 0.000 0.310 2 A C -1.219 176.354 177.584 -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 0.925 121.211 120.300 -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 -0.734 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 63.317 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 0.191 119.880 119.800 -0.184 0.000 2.352 6 Q HA 0.216 4.556 4.340 0.000 0.000 0.260 6 Q C 0.425 176.325 176.000 -0.167 0.000 0.976 6 Q CA -0.216 55.398 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 2.543 123.705 121.223 -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 1.523 56.320 54.840 -0.071 0.000 0.833 7 L CB -0.709 41.346 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 -0.147 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 1.007 120.937 119.800 0.215 0.000 2.421 10 Q HA 0.043 4.383 4.340 0.000 0.000 0.255 10 Q C -0.803 175.277 176.000 0.133 0.000 1.013 10 Q CA -0.496 55.400 55.803 0.155 0.000 0.895 10 Q CB 0.401 29.202 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 2.746 125.537 122.820 -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 18.960 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 -0.228 0.000 3.067 13 T HA 0.110 4.460 4.350 0.000 0.000 0.257 13 T C 0.932 175.491 174.700 -0.236 0.000 1.105 13 T CA 1.089 62.993 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 0.542 116.131 115.700 -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 -0.095 nan 4.420 nan 0.000 0.217 15 P C 1.565 178.826 177.300 -0.066 0.000 1.150 15 P CA 1.126 64.193 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 -2.950 117.576 120.570 -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 -0.115 0.000 1.136 16 I CA 1.484 62.736 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 1.238 120.753 119.600 -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 -0.123 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 0.856 55.689 54.840 -0.012 0.000 0.745 20 L CB -0.490 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 0.138 0.000 1.075 21 L CA 1.252 56.081 54.840 -0.019 0.000 0.752 21 L CB -0.876 41.088 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 57.443 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 1.284 121.354 119.950 0.200 0.000 2.186 23 F HA -0.155 4.372 4.527 0.000 0.000 0.299 23 F C 2.722 178.673 175.800 0.250 0.000 1.090 23 F CA 1.402 59.507 58.000 0.175 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 -0.305 118.787 119.070 0.037 0.000 2.353 24 H HA -0.142 4.414 4.556 0.000 0.000 0.300 24 H C 1.520 176.833 175.328 -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 0.264 0.000 1.383 24 H HN 0.200 nan 8.280 nan 0.000 0.508 25 D N -0.446 119.999 120.400 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 0.046 119.052 119.070 -0.106 0.000 2.270 26 H HA -0.082 4.474 4.556 0.000 0.000 0.299 26 H C 1.842 177.031 175.328 -0.230 0.000 1.077 26 H CA 2.617 58.594 56.048 -0.118 0.000 1.294 26 H CB -0.331 29.402 29.762 -0.048 0.000 1.371 26 H HN -0.066 nan 8.280 nan 0.000 0.491 27 T N 1.035 115.330 114.554 -0.430 0.000 2.720 27 T HA -0.155 4.195 4.350 0.000 0.000 0.268 27 T C 1.980 176.418 174.700 -0.436 0.000 1.037 27 T CA 1.338 63.133 62.100 -0.508 0.000 1.144 27 T CB -0.456 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 0.947 121.871 121.223 -0.499 0.000 2.131 28 L HA 0.115 4.455 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 1.566 56.111 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 -1.340 118.180 119.600 -0.132 0.000 2.117 29 M HA -0.226 4.254 4.480 0.000 0.000 0.262 29 M C 2.157 178.437 176.300 -0.032 0.000 1.065 29 M CA 1.978 57.287 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 -0.085 120.383 120.570 -0.170 0.000 2.202 30 I HA -0.226 3.944 4.170 0.000 0.000 0.242 30 I C 2.470 178.512 176.117 -0.126 0.000 1.091 30 I CA 1.298 62.506 61.300 -0.153 0.000 1.368 30 I CB -0.477 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 -0.780 119.008 119.914 -0.210 0.000 2.720 31 V HA -0.259 3.861 4.120 0.000 0.000 0.256 31 V C 2.252 178.233 176.094 -0.188 0.000 1.082 31 V CA 1.647 63.810 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 0.206 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 2.191 177.960 175.800 -0.052 0.000 1.094 32 F CA 1.509 59.471 58.000 -0.063 0.000 1.290 32 F CB -0.540 38.422 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 2.352 179.239 176.870 0.030 0.000 1.071 33 L CA 1.363 56.235 54.840 0.054 0.000 0.751 33 L CB -0.399 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 0.101 120.673 120.570 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 1.424 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 62.643 63.200 0.092 0.000 0.797 36 S HN 0.377 nan 8.310 nan 0.000 0.504 37 L N 2.284 123.538 121.223 0.052 0.000 1.994 37 L HA 0.034 4.374 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 56.510 54.840 0.031 0.000 0.745 37 L CB -0.851 41.208 42.059 -0.001 0.000 0.892 37 L HN 0.222 nan 8.230 nan 0.000 0.431 38 V N -0.358 119.580 119.914 0.040 0.000 2.282 38 V HA -0.308 3.812 4.120 0.000 0.000 0.249 38 V C 2.526 178.653 176.094 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 -0.961 120.302 121.223 0.067 0.000 2.083 39 L HA -0.187 4.153 4.340 0.000 0.000 0.209 39 L C 2.232 179.162 176.870 0.101 0.000 1.083 39 L CA 2.029 56.908 54.840 0.065 0.000 0.752 39 L CB -0.784 41.310 42.059 0.058 0.000 0.899 39 L HN 0.455 nan 8.230 nan 0.000 0.433 40 Y N -0.365 119.936 120.300 0.002 0.000 2.133 40 Y HA -0.203 4.347 4.550 0.000 0.000 0.287 40 Y C 2.386 178.288 175.900 0.005 0.000 1.134 40 Y CA 1.658 59.760 58.100 0.004 0.000 1.133 40 Y CB -0.151 38.313 38.460 0.007 0.000 0.987 40 Y HN 0.107 nan 8.280 nan 0.000 0.502 41 I N 0.494 121.254 120.570 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 63.012 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 0.340 nan 8.210 nan 0.000 0.409 42 I N 1.071 121.676 120.570 0.058 0.000 2.118 42 I HA -0.361 3.809 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 2.136 63.446 61.300 0.018 0.000 1.327 42 I CB -0.378 37.625 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 -0.779 62.342 63.200 -0.132 0.000 0.803 43 S HN 0.391 nan 8.310 nan 0.000 0.480 44 L N 1.127 122.310 121.223 -0.066 0.000 2.017 44 L HA 0.011 4.351 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 1.832 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 -0.735 118.878 119.600 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 -0.101 121.119 121.223 -0.004 0.000 2.611 46 L HA 0.032 4.372 4.340 0.000 0.000 0.229 46 L C 1.280 178.142 176.870 -0.013 0.000 1.137 46 L CA 0.348 55.183 54.840 -0.008 0.000 0.901 46 L CB -0.681 41.370 42.059 -0.014 0.000 1.098 46 L HN 0.341 nan 8.230 nan 0.000 0.456 47 T N -5.186 109.359 114.554 -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 0.469 115.024 114.554 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 1.476 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 2.694 123.101 120.400 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 2.298 123.535 121.223 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 0.159 55.018 54.840 0.031 0.000 0.858 50 L CB 0.365 42.444 42.059 0.035 0.000 1.120 50 L HN 0.115 nan 8.230 nan 0.000 0.474 51 T N -1.520 113.064 114.554 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 71.001 68.868 0.051 0.000 1.137 51 T HN 0.645 nan 8.240 nan 0.000 0.511 52 H N 1.209 120.287 119.070 0.014 0.000 2.965 52 H HA 0.253 4.809 4.556 0.000 0.000 0.280 52 H C 0.467 175.804 175.328 0.016 0.000 1.463 52 H CA -0.195 55.861 56.048 0.014 0.000 1.531 52 H CB 0.275 30.047 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 0.232 0.000 3.107 53 T HA 0.114 4.464 4.350 0.000 0.000 0.249 53 T C 1.224 176.017 174.700 0.156 0.000 1.096 53 T CA 0.391 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 0.456 nan 8.240 nan 0.000 0.527 54 S N 1.354 117.202 115.700 0.247 0.000 2.602 54 S HA 0.268 4.738 4.470 0.000 0.000 0.257 54 S C 0.370 175.074 174.600 0.175 0.000 1.250 54 S CA -0.467 57.836 58.200 0.171 0.000 0.986 54 S CB -0.198 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 1.723 116.355 114.554 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 62.395 62.100 0.083 0.000 1.127 55 T CB -0.080 68.822 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 0.301 4.781 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 1.918 34.435 32.600 -0.139 0.000 1.668 56 M HN 0.476 nan 8.290 nan 0.000 0.438 57 D N 2.315 122.707 120.400 -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 0.154 54.144 54.000 -0.017 0.000 0.875 57 D CB 0.979 41.769 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 -2.508 117.244 119.800 -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 3.516 59.262 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 2.029 58.326 56.400 -0.173 0.000 0.818 60 E CB -0.979 28.642 29.700 -0.132 0.000 0.749 60 E HN 0.389 nan 8.360 nan 0.000 0.453 61 V N 0.683 120.343 119.914 -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 -1.111 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 -0.933 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 1.798 57.727 56.400 -0.785 0.000 0.830 62 E CB -0.167 29.425 29.700 -0.181 0.000 0.751 62 E HN 0.834 nan 8.360 nan 0.000 0.491 63 T N -0.545 113.844 114.554 -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 0.545 62.577 62.100 -0.114 0.000 1.140 63 T CB -0.316 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 0.644 121.127 120.570 -0.146 0.000 2.091 64 I HA -0.127 4.043 4.170 0.000 0.000 0.239 64 I C 2.395 178.566 176.117 0.089 0.000 1.061 64 I CA 1.980 63.250 61.300 -0.050 0.000 1.317 64 I CB -0.667 37.283 38.000 -0.083 0.000 1.031 64 I HN 0.579 nan 8.210 nan 0.000 0.401 65 W N 0.361 121.657 121.300 -0.006 0.000 3.310 65 W HA 0.130 4.790 4.660 0.000 0.000 0.259 65 W C 1.593 178.109 176.519 -0.004 0.000 1.324 65 W CA 0.479 57.821 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 1.389 122.005 120.570 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 -0.473 176.426 176.870 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 1.363 178.684 177.300 0.036 0.000 1.148 69 P CA 1.714 64.836 63.100 0.038 0.000 0.822 69 P CB -0.112 31.611 31.700 0.038 0.000 0.784 70 A N -0.943 121.903 122.820 0.043 0.000 1.930 70 A HA -0.152 4.168 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 1.265 53.326 52.037 0.039 0.000 0.627 70 A CB -1.449 17.575 19.000 0.039 0.000 0.815 70 A HN 0.123 nan 8.150 nan 0.000 0.443 71 I N -0.565 120.027 120.570 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 1.073 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 0.280 nan 8.210 nan 0.000 0.417 72 I N 0.581 121.172 120.570 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 1.447 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 0.117 121.367 121.223 0.046 0.000 2.131 73 L HA -0.213 4.127 4.340 0.000 0.000 0.210 73 L C 2.466 179.387 176.870 0.084 0.000 1.092 73 L CA 1.345 56.221 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 -0.258 120.357 120.570 0.075 0.000 2.252 74 I HA -0.297 3.873 4.170 0.000 0.000 0.245 74 I C 2.338 178.524 176.117 0.115 0.000 1.102 74 I CA 1.159 62.508 61.300 0.080 0.000 1.385 74 I CB -0.203 37.833 38.000 0.060 0.000 1.064 74 I HN 0.226 nan 8.210 nan 0.000 0.414 75 L N 0.348 121.648 121.223 0.128 0.000 2.261 75 L HA -0.217 4.123 4.340 0.000 0.000 0.216 75 L C 2.268 179.360 176.870 0.370 0.000 1.114 75 L CA 1.400 56.360 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 -0.997 119.758 120.570 0.308 0.000 2.685 76 I HA -0.047 4.123 4.170 0.000 0.000 0.251 76 I C 2.769 179.106 176.117 0.366 0.000 1.102 76 I CA 0.680 62.240 61.300 0.433 0.000 1.442 76 I CB -0.396 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 1.819 124.767 122.820 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 1.739 53.856 52.037 0.133 0.000 0.637 77 A CB -1.115 17.942 19.000 0.095 0.000 0.827 77 A HN 0.348 nan 8.150 nan 0.000 0.450 78 L N -0.628 120.645 121.223 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 2.210 57.074 54.840 0.040 0.000 0.772 78 L CB -1.766 40.318 42.059 0.042 0.000 0.892 78 L HN 0.241 nan 8.230 nan 0.000 0.435 79 P HA -0.183 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 1.722 64.763 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 -0.026 nan 8.310 nan 0.000 0.440 81 L N 1.301 122.451 121.223 -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 1.706 56.552 54.840 0.010 0.000 0.747 81 L CB -0.657 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 1.850 57.969 56.100 0.031 0.000 0.943 82 R CB -0.401 29.887 30.300 -0.021 0.000 0.846 82 R HN 0.270 nan 8.270 nan 0.000 0.431 83 I N 1.242 121.748 120.570 -0.105 0.000 2.264 83 I HA -0.290 3.880 4.170 0.000 0.000 0.248 83 I C 2.494 178.543 176.117 -0.112 0.000 1.111 83 I CA 0.798 62.025 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 0.353 121.487 121.223 -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 -1.157 119.104 120.300 -0.065 0.000 2.220 85 Y HA -0.207 4.343 4.550 0.000 0.000 0.291 85 Y C 2.632 178.506 175.900 -0.045 0.000 1.129 85 Y CA 1.771 59.842 58.100 -0.047 0.000 1.161 85 Y CB -0.448 37.987 38.460 -0.042 0.000 0.997 85 Y HN 0.244 nan 8.280 nan 0.000 0.522 86 M N -0.561 119.086 119.600 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 1.831 57.147 55.300 0.027 0.000 1.089 86 M CB -0.141 32.460 32.600 0.001 0.000 1.377 86 M HN 0.314 nan 8.290 nan 0.000 0.411 87 M N -0.874 118.703 119.600 -0.039 0.000 2.123 87 M HA -0.099 4.381 4.480 0.000 0.000 0.263 87 M C 0.383 176.657 176.300 -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 0.063 nan 8.290 nan 0.000 0.415 88 D N 1.785 122.154 120.400 -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 30.655 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 2.471 90 I HA 0.036 4.206 4.170 0.000 0.000 0.294 90 I C -0.546 175.575 176.117 0.006 0.000 1.123 90 I CA 0.226 61.532 61.300 0.010 0.000 1.336 90 I CB -0.830 37.176 38.000 0.010 0.000 1.430 90 I HN 0.319 nan 8.210 nan 0.000 0.533 91 N N 4.430 123.131 118.700 0.002 0.000 2.312 91 N HA 0.453 5.193 4.740 0.000 0.000 0.296 91 N C -0.877 174.634 175.510 0.001 0.000 1.193 91 N CA -0.983 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 0.952 119.655 118.700 0.004 0.000 2.564 92 N HA 0.350 5.090 4.740 0.000 0.000 0.248 92 N C -2.586 172.928 175.510 0.008 0.000 0.986 92 N CA -0.904 52.150 53.050 0.005 0.000 0.921 92 N CB 1.442 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 0.205 177.516 177.300 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 0.663 116.383 115.700 0.033 0.000 2.568 94 S HA 0.400 4.870 4.470 0.000 0.000 0.232 94 S C 0.170 174.824 174.600 0.090 0.000 0.975 94 S CA -0.331 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 0.067 121.323 121.223 0.055 0.000 2.672 95 L HA 0.595 4.935 4.340 0.000 0.000 0.256 95 L C -1.871 175.004 176.870 0.009 0.000 0.946 95 L CA 0.074 54.957 54.840 0.071 0.000 0.889 95 L CB 1.695 43.820 42.059 0.110 0.000 1.441 95 L HN 0.051 nan 8.230 nan 0.000 0.418 96 T N 2.956 117.507 114.554 -0.005 0.000 2.949 96 T HA 0.710 5.060 4.350 0.000 0.000 0.300 96 T C -1.097 173.550 174.700 -0.089 0.000 0.988 96 T CA -0.384 61.681 62.100 -0.059 0.000 0.993 96 T CB 1.396 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 3.557 123.365 119.914 -0.177 0.000 2.667 97 V HA 0.598 4.718 4.120 0.000 0.000 0.308 97 V C -0.070 175.852 176.094 -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 0.675 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 55.637 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 0.781 nan 8.250 nan 0.000 0.428 99 T N 1.983 116.285 114.554 -0.419 0.000 2.886 99 T HA 0.559 4.909 4.350 0.000 0.000 0.292 99 T C -1.343 173.155 174.700 -0.337 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 1.166 33.609 32.600 -0.262 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 -0.913 173.226 174.900 -1.269 0.000 1.263 101 G CA 0.098 44.561 45.100 -1.062 0.000 0.846 101 G HN 0.761 nan 8.290 nan 0.000 0.555 102 H N -0.555 117.690 119.070 -1.376 0.000 2.928 102 H HA 0.282 4.838 4.556 0.000 0.000 0.371 102 H C -0.222 174.441 175.328 -1.109 0.000 1.186 102 H CA -0.719 54.655 56.048 -1.123 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 2.348 121.731 119.800 -0.694 0.000 2.371 103 Q HA -0.060 4.280 4.340 0.000 0.000 0.254 103 Q C -0.582 174.714 176.000 -1.173 0.000 1.264 103 Q CA 0.337 55.434 55.803 -1.176 0.000 0.904 103 Q CB 0.014 27.931 28.738 -1.369 0.000 1.507 103 Q HN 0.554 nan 8.270 nan 0.000 0.495 104 W N 1.635 122.872 121.300 -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 0.072 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 -3.781 116.320 120.300 -0.332 0.000 2.755 105 Y HA 0.550 5.100 4.550 0.000 0.000 0.368 105 Y C -1.226 174.437 175.900 -0.394 0.000 1.177 105 Y CA -2.718 55.127 58.100 -0.425 0.000 1.290 105 Y CB -0.025 37.785 38.460 -1.083 0.000 1.415 105 Y HN -0.110 nan 8.280 nan 0.000 0.501 106 W N 2.217 123.530 121.300 0.023 0.000 2.639 106 W HA 0.780 5.440 4.660 0.000 0.000 0.347 106 W C -0.446 176.081 176.519 0.013 0.000 1.067 106 W CA -0.489 56.792 57.345 -0.107 0.000 1.218 106 W CB 2.283 31.697 29.460 -0.077 0.000 1.393 106 W HN 0.750 nan 8.180 nan 0.000 0.557 107 S N 1.016 116.734 115.700 0.031 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 -0.213 0.000 1.093 108 Y CA -0.971 56.922 58.100 -0.345 0.000 1.134 108 Y CB 1.685 39.857 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 -0.700 55.778 56.400 0.129 0.000 0.809 109 E CB 1.301 31.021 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 1.108 177.092 175.900 0.139 0.000 0.965 110 Y CA -0.727 57.502 58.100 0.215 0.000 1.205 110 Y CB 1.406 40.086 38.460 0.367 0.000 1.121 110 Y HN 0.447 nan 8.280 nan 0.000 0.507 111 T N -3.032 111.631 114.554 0.182 0.000 3.337 111 T HA 0.119 4.469 4.350 0.000 0.000 0.299 111 T C 0.638 175.330 174.700 -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 1.752 55.503 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 1.130 177.055 175.900 0.041 0.000 1.061 113 Y CA -0.519 57.611 58.100 0.052 0.000 1.400 113 Y CB -0.260 38.226 38.460 0.043 0.000 1.325 113 Y HN -0.275 nan 8.280 nan 0.000 0.498 114 E N 0.718 121.078 120.200 0.267 0.000 2.227 114 E HA 0.207 4.557 4.350 0.000 0.000 0.268 114 E C -1.433 175.240 176.600 0.120 0.000 0.990 114 E CA -0.528 55.956 56.400 0.140 0.000 0.856 114 E CB 0.737 30.492 29.700 0.090 0.000 1.159 114 E HN 0.075 nan 8.360 nan 0.000 0.401 115 D N 2.436 122.887 120.400 0.085 0.000 2.688 115 D HA 0.114 4.754 4.640 0.000 0.000 0.228 115 D C -0.753 175.609 176.300 0.103 0.000 1.116 115 D CA -0.145 53.909 54.000 0.089 0.000 1.023 115 D CB -0.505 40.334 40.800 0.065 0.000 1.100 115 D HN 0.138 nan 8.370 nan 0.000 0.487 116 L N 1.617 122.924 121.223 0.140 0.000 2.319 116 L HA 0.430 4.770 4.340 0.000 0.000 0.280 116 L C -0.201 176.840 176.870 0.286 0.000 1.099 116 L CA -0.207 54.728 54.840 0.158 0.000 0.828 116 L CB 0.602 42.716 42.059 0.091 0.000 1.150 116 L HN 0.133 nan 8.230 nan 0.000 0.442 117 S N 4.717 120.592 115.700 0.291 0.000 2.566 117 S HA 0.793 5.263 4.470 0.000 0.000 0.273 117 S C -0.822 174.006 174.600 0.380 0.000 1.157 117 S CA -0.780 57.602 58.200 0.304 0.000 0.938 117 S CB 0.770 64.075 63.200 0.175 0.000 1.087 117 S HN 0.716 nan 8.310 nan 0.000 0.474 118 F N -0.575 119.558 119.950 0.307 0.000 2.675 118 F HA 0.904 5.431 4.527 0.000 0.000 0.324 118 F C -1.241 174.773 175.800 0.356 0.000 1.106 118 F CA -1.104 57.066 58.000 0.284 0.000 0.970 118 F CB 0.406 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 0.440 121.137 120.400 0.496 0.000 2.256 119 D HA 0.395 5.035 4.640 0.000 0.000 0.246 119 D C -1.213 175.454 176.300 0.611 0.000 1.042 119 D CA -0.304 53.953 54.000 0.428 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 2.087 118.163 115.700 0.627 0.000 2.520 120 S HA 0.435 4.905 4.470 0.000 0.000 0.324 120 S C -1.346 173.579 174.600 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 0.809 0.000 0.971 120 S HN 0.218 nan 8.310 nan 0.000 0.463 121 Y N 2.552 123.051 120.300 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 3.647 123.511 119.600 0.440 0.000 2.228 122 M HA 0.329 4.809 4.480 0.000 0.000 0.351 122 M C -1.012 175.439 176.300 0.252 0.000 1.233 122 M CA 0.077 55.572 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 7.700 128.386 120.570 0.194 0.000 2.436 123 I HA 0.197 4.367 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 -1.883 59.497 61.300 0.133 0.000 1.372 123 I CB 0.482 38.551 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 1.096 178.408 177.300 0.019 0.000 1.172 124 P CA 0.291 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 0.920 115.475 114.554 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 2.177 64.282 62.100 0.008 0.000 1.133 125 T CB -0.726 68.140 68.868 -0.004 0.000 0.852 125 T HN 0.457 nan 8.240 nan 0.000 0.485 126 S N 1.936 117.633 115.700 -0.005 0.000 2.368 126 S HA -0.115 4.355 4.470 0.000 0.000 0.224 126 S C 1.631 176.234 174.600 0.005 0.000 1.029 126 S CA 1.075 59.273 58.200 -0.003 0.000 0.988 126 S CB -0.537 62.656 63.200 -0.011 0.000 0.838 126 S HN 0.923 nan 8.310 nan 0.000 0.462 127 E N 1.341 121.548 120.200 0.011 0.000 2.336 127 E HA 0.337 4.687 4.350 0.000 0.000 0.214 127 E C -0.481 176.135 176.600 0.026 0.000 1.144 127 E CA -0.397 56.013 56.400 0.016 0.000 1.294 127 E CB -0.314 29.395 29.700 0.014 0.000 1.263 127 E HN 0.475 nan 8.360 nan 0.000 0.439 128 L N 1.467 122.706 121.223 0.027 0.000 2.326 128 L HA 0.319 4.659 4.340 0.000 0.000 0.278 128 L C 0.348 177.233 176.870 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 3.358 123.775 120.400 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 33.143 32.500 0.022 0.000 1.025 129 K HN 0.239 nan 8.250 nan 0.000 0.463 130 P HA -0.165 nan 4.420 nan 0.000 0.261 130 P C 0.542 177.849 177.300 0.012 0.000 1.158 130 P CA 1.363 64.469 63.100 0.011 0.000 0.758 130 P CB 0.359 32.063 31.700 0.008 0.000 0.763 131 G N 1.562 110.367 108.800 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 0.014 174.921 174.900 0.011 0.000 0.984 131 G CA -0.345 44.758 45.100 0.007 0.000 0.633 131 G HN 0.560 nan 8.290 nan 0.000 0.525 132 E N 0.195 120.409 120.200 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 1.122 30.857 29.700 0.057 0.000 1.060 132 E HN 0.314 nan 8.360 nan 0.000 0.401 133 L N 3.959 125.198 121.223 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 0.090 42.082 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 1.110 177.462 176.300 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 0.225 121.512 121.223 0.107 0.000 2.965 135 L HA 0.191 4.531 4.340 0.000 0.000 0.254 135 L C 0.900 177.883 176.870 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 -0.008 54.999 54.840 0.278 0.000 0.897 136 L CB 0.592 42.794 42.059 0.240 0.000 1.214 136 L HN 0.130 nan 8.230 nan 0.000 0.508 137 E N 1.327 121.706 120.200 0.299 0.000 2.338 137 E HA 0.198 4.548 4.350 0.000 0.000 0.272 137 E C -0.580 176.145 176.600 0.208 0.000 1.029 137 E CA 0.121 56.681 56.400 0.267 0.000 0.872 137 E CB 2.553 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 0.683 176.880 176.094 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 33.826 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 0.348 176.739 176.300 0.152 0.000 0.976 139 D CA 1.019 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 0.205 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 0.343 176.601 176.300 -0.070 0.000 1.074 141 R CA -0.420 55.645 56.100 -0.057 0.000 1.133 141 R CB 1.037 31.236 30.300 -0.168 0.000 1.029 141 R HN 0.218 nan 8.270 nan 0.000 0.488 142 V N 3.665 123.497 119.914 -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 -0.432 61.811 62.300 -0.094 0.000 0.930 142 V CB 0.981 32.532 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 0.241 176.204 176.094 -0.218 0.000 1.050 143 V CA -0.186 61.725 62.300 -0.648 0.000 0.981 143 V CB 1.147 32.008 31.823 -1.602 0.000 0.990 143 V HN 0.851 nan 8.190 nan 0.000 0.474 144 L N 5.696 126.784 121.223 -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 -1.860 52.735 54.840 -0.408 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 -0.746 176.505 177.300 -0.082 0.000 1.274 145 P CA -0.445 62.539 63.100 -0.194 0.000 0.770 145 P CB 0.913 32.514 31.700 -0.166 0.000 0.867 146 M N 0.708 120.298 119.600 -0.016 0.000 2.167 146 M HA 0.174 4.654 4.480 0.000 0.000 0.300 146 M C 0.564 176.870 176.300 0.011 0.000 1.171 146 M CA 0.235 55.539 55.300 0.006 0.000 1.171 146 M CB -0.359 32.258 32.600 0.029 0.000 1.396 146 M HN 0.281 nan 8.290 nan 0.000 0.466 147 E N -0.553 119.653 120.200 0.010 0.000 2.805 147 E HA -0.178 4.172 4.350 0.000 0.000 0.266 147 E C -1.266 175.340 176.600 0.010 0.000 1.092 147 E CA 1.166 57.573 56.400 0.012 0.000 0.781 147 E CB -0.592 29.122 29.700 0.024 0.000 1.379 147 E HN 0.616 nan 8.360 nan 0.000 0.433 148 M N -0.597 119.002 119.600 -0.001 0.000 2.518 148 M HA 0.242 4.722 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 4.067 118.620 114.554 -0.002 0.000 2.743 149 T HA 0.446 4.796 4.350 0.000 0.000 0.290 149 T C 0.027 174.720 174.700 -0.012 0.000 0.908 149 T CA 0.057 62.153 62.100 -0.008 0.000 1.092 149 T CB -0.612 68.255 68.868 -0.003 0.000 0.882 149 T HN 0.348 nan 8.240 nan 0.000 0.531 150 I N 2.962 123.517 120.570 -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 1.468 39.434 38.000 -0.056 0.000 1.362 150 I HN 0.313 nan 8.210 nan 0.000 0.471 151 R N 6.291 126.756 120.500 -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 31.281 30.300 -0.059 0.000 1.154 151 R HN 0.538 nan 8.270 nan 0.000 0.458 152 M N 5.372 124.889 119.600 -0.140 0.000 2.318 152 M HA 0.379 4.859 4.480 0.000 0.000 0.347 152 M C -0.655 175.516 176.300 -0.215 0.000 1.175 152 M CA -0.707 54.448 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 0.508 4.848 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 43.744 42.059 -0.147 0.000 1.225 153 L HN 0.339 nan 8.230 nan 0.000 0.414 154 V N 1.953 121.752 119.914 -0.193 0.000 2.439 154 V HA 0.666 4.786 4.120 0.000 0.000 0.282 154 V C 0.156 176.199 176.094 -0.085 0.000 1.039 154 V CA -0.146 62.054 62.300 -0.166 0.000 0.913 154 V CB 1.521 33.294 31.823 -0.085 0.000 0.983 154 V HN 0.828 nan 8.190 nan 0.000 0.460 155 S N 2.686 118.336 115.700 -0.082 0.000 2.688 155 S HA 0.802 5.272 4.470 0.000 0.000 0.275 155 S C -0.915 173.623 174.600 -0.103 0.000 1.175 155 S CA -0.058 58.095 58.200 -0.077 0.000 0.818 155 S CB 2.133 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 -0.269 115.346 115.700 -0.140 0.000 2.588 156 S HA 0.563 5.033 4.470 0.000 0.000 0.275 156 S C -0.733 173.705 174.600 -0.270 0.000 1.130 156 S CA -0.421 57.640 58.200 -0.232 0.000 0.855 156 S CB 1.825 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 0.613 120.561 120.200 -0.420 0.000 2.501 157 E HA 0.169 4.519 4.350 0.000 0.000 0.201 157 E C -0.550 175.920 176.600 -0.216 0.000 1.016 157 E CA 0.153 56.364 56.400 -0.315 0.000 0.920 157 E CB 0.407 29.882 29.700 -0.375 0.000 1.023 157 E HN 0.744 nan 8.360 nan 0.000 0.474 158 D N -1.518 118.759 120.400 -0.205 0.000 3.269 158 D HA -0.006 4.634 4.640 0.000 0.000 0.119 158 D C 0.603 176.821 176.300 -0.137 0.000 1.465 158 D CA -0.156 53.753 54.000 -0.152 0.000 1.424 158 D CB -0.180 40.518 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 0.454 4.574 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 -0.979 61.195 62.300 -0.210 0.000 1.032 159 V CB -0.215 31.451 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 0.329 176.938 176.870 -0.436 0.000 1.158 160 L CA 0.037 54.743 54.840 -0.224 0.000 0.819 160 L CB 0.165 42.138 42.059 -0.144 0.000 1.112 160 L HN 0.757 nan 8.230 nan 0.000 0.458 161 H N 0.330 119.353 119.070 -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 -0.325 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 -1.779 173.201 174.600 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 5.626 127.083 121.300 0.262 0.000 2.332 163 W HA 0.676 5.336 4.660 0.000 0.000 0.306 163 W C -0.299 176.154 176.519 -0.110 0.000 1.149 163 W CA -0.077 57.142 57.345 -0.209 0.000 1.271 163 W CB 0.630 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 4.254 126.769 122.820 -0.509 0.000 2.498 164 A HA 0.823 5.143 4.320 0.000 0.000 0.298 164 A C -1.799 175.417 177.584 -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 3.200 122.838 119.914 -0.460 0.000 2.658 165 V HA 0.217 4.337 4.120 0.000 0.000 0.259 165 V C -2.084 173.897 176.094 -0.189 0.000 0.933 165 V CA -0.730 61.356 62.300 -0.356 0.000 0.871 165 V CB 1.123 32.683 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 2.013 65.065 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 -0.898 114.752 115.700 -0.083 0.000 2.400 167 S HA -0.111 4.359 4.470 0.000 0.000 0.232 167 S C 1.692 176.165 174.600 -0.213 0.000 1.025 167 S CA 1.088 59.210 58.200 -0.131 0.000 0.993 167 S CB -0.909 62.207 63.200 -0.140 0.000 0.808 167 S HN 0.177 nan 8.310 nan 0.000 0.478 168 L N 0.542 121.643 121.223 -0.202 0.000 2.607 168 L HA 0.258 4.598 4.340 0.000 0.000 0.228 168 L C 1.405 178.186 176.870 -0.148 0.000 1.123 168 L CA 0.209 54.936 54.840 -0.188 0.000 0.890 168 L CB -0.561 41.405 42.059 -0.155 0.000 1.103 168 L HN 0.480 nan 8.230 nan 0.000 0.468 169 G N 1.582 110.289 108.800 -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 0.040 45.049 45.100 -0.152 0.000 0.902 169 G HN 0.262 nan 8.290 nan 0.000 0.500 170 L N -1.167 119.999 121.223 -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 53.594 54.840 -0.044 0.000 0.819 170 L CB 2.576 44.639 42.059 0.007 0.000 1.311 170 L HN 0.197 nan 8.230 nan 0.000 0.423 171 K N 0.722 121.130 120.400 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 -0.170 56.139 56.287 0.035 0.000 0.939 171 K CB 1.774 34.283 32.500 0.015 0.000 1.328 171 K HN 0.622 nan 8.250 nan 0.000 0.450 172 T N 3.220 117.861 114.554 0.145 0.000 3.011 172 T HA 0.261 4.611 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 -0.753 61.426 62.100 0.131 0.000 1.007 172 T CB 1.191 70.133 68.868 0.123 0.000 1.017 172 T HN 0.524 nan 8.240 nan 0.000 0.443 173 D N 2.251 122.725 120.400 0.122 0.000 2.400 173 D HA 0.442 5.082 4.640 0.000 0.000 0.238 173 D C 0.062 176.445 176.300 0.139 0.000 1.157 173 D CA 0.011 54.093 54.000 0.136 0.000 0.889 173 D CB 0.572 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 2.067 124.989 122.820 0.170 0.000 2.394 174 A HA 0.492 4.812 4.320 0.000 0.000 0.333 174 A C -0.448 177.163 177.584 0.045 0.000 1.397 174 A CA -0.583 51.533 52.037 0.132 0.000 0.884 174 A CB -0.281 18.862 19.000 0.238 0.000 1.147 174 A HN 0.439 nan 8.150 nan 0.000 0.505 175 I N 4.668 125.241 120.570 0.004 0.000 2.339 175 I HA 0.325 4.495 4.170 0.000 0.000 0.290 175 I C -1.981 174.107 176.117 -0.047 0.000 0.994 175 I CA -2.208 59.076 61.300 -0.026 0.000 1.191 175 I CB 1.789 39.775 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 0.611 63.665 63.100 -0.077 0.000 0.766 176 P CB 0.605 32.255 31.700 -0.083 0.000 0.820 177 G N 1.217 109.980 108.800 -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 0.231 45.301 45.100 -0.050 0.000 0.659 177 G HN 0.813 nan 8.290 nan 0.000 0.533 178 R N -0.623 119.848 120.500 -0.048 0.000 2.744 178 R HA 0.690 5.030 4.340 0.000 0.000 0.279 178 R C -0.964 175.307 176.300 -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 1.251 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 3.032 121.703 118.700 -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 -0.158 52.869 53.050 -0.038 0.000 0.979 180 N CB 2.005 40.482 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 -0.487 55.283 55.803 -0.056 0.000 0.873 181 Q CB 1.334 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 1.340 115.865 114.554 -0.048 0.000 2.932 182 T HA 0.358 4.708 4.350 0.000 0.000 0.318 182 T C -1.405 173.280 174.700 -0.026 0.000 1.265 182 T CA -0.405 61.682 62.100 -0.022 0.000 1.036 182 T CB 1.828 70.709 68.868 0.021 0.000 1.209 182 T HN 0.574 nan 8.240 nan 0.000 0.484 183 T N 4.137 118.681 114.554 -0.016 0.000 2.733 183 T HA 0.516 4.866 4.350 0.000 0.000 0.294 183 T C -0.242 174.454 174.700 -0.006 0.000 0.956 183 T CA -0.309 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 4.630 125.850 121.223 -0.004 0.000 2.307 184 L HA 0.700 5.040 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 -0.537 54.307 54.840 0.008 0.000 0.804 184 L CB 1.065 43.148 42.059 0.040 0.000 1.197 184 L HN 0.495 nan 8.230 nan 0.000 0.431 185 M N 5.208 124.791 119.600 -0.028 0.000 2.483 185 M HA 0.132 4.612 4.480 0.000 0.000 0.251 185 M C -0.879 175.392 176.300 -0.049 0.000 1.157 185 M CA -0.104 55.176 55.300 -0.033 0.000 0.837 185 M CB 0.981 33.563 32.600 -0.029 0.000 2.535 185 M HN 0.624 nan 8.290 nan 0.000 0.374 186 S N 1.198 116.868 115.700 -0.050 0.000 2.564 186 S HA 0.354 4.824 4.470 0.000 0.000 0.278 186 S C 0.962 175.539 174.600 -0.040 0.000 1.333 186 S CA 0.402 58.559 58.200 -0.072 0.000 1.048 186 S CB 0.647 63.819 63.200 -0.046 0.000 0.900 186 S HN 0.669 nan 8.310 nan 0.000 0.505 187 S N 3.880 119.550 115.700 -0.049 0.000 2.574 187 S HA 0.368 4.838 4.470 0.000 0.000 0.242 187 S C 0.151 174.753 174.600 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 1.165 121.682 120.500 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 1.348 31.687 30.300 0.067 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 -0.266 177.061 177.300 0.045 0.000 1.240 189 P CA 0.409 63.550 63.100 0.068 0.000 0.791 189 P CB 1.442 33.141 31.700 -0.001 0.000 0.978 190 G N -0.067 108.665 108.800 -0.113 0.000 2.339 190 G HA2 0.223 4.183 3.960 0.000 0.000 0.275 190 G HA3 0.223 4.183 3.960 0.000 0.000 0.275 190 G C -2.026 172.528 174.900 -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 0.186 120.989 121.223 -0.700 0.000 2.333 191 L HA 0.632 4.972 4.340 0.000 0.000 0.280 191 L C -1.340 175.120 176.870 -0.683 0.000 1.004 191 L CA -0.807 53.720 54.840 -0.521 0.000 0.820 191 L CB 1.788 43.754 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 -0.038 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 -1.038 57.088 58.100 0.043 0.000 1.167 192 Y CB 1.184 39.631 38.460 -0.023 0.000 1.148 192 Y HN 0.296 nan 8.280 nan 0.000 0.463 193 Y N 1.199 121.538 120.300 0.066 0.000 2.352 193 Y HA 0.767 5.317 4.550 0.000 0.000 0.326 193 Y C 0.813 176.682 175.900 -0.052 0.000 1.166 193 Y CA -1.113 56.986 58.100 -0.001 0.000 1.182 193 Y CB 1.690 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 0.843 109.661 108.800 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 -1.232 118.540 119.800 -0.047 0.000 2.501 195 Q HA 0.418 4.758 4.340 0.000 0.000 0.288 195 Q C -0.849 175.230 176.000 0.131 0.000 1.051 195 Q CA -0.818 55.019 55.803 0.058 0.000 0.788 195 Q CB 2.850 31.610 28.738 0.038 0.000 1.469 195 Q HN 0.723 nan 8.270 nan 0.000 0.416 196 C N 1.213 120.692 119.300 0.298 0.000 2.648 196 C HA 0.126 4.586 4.460 0.000 0.000 0.406 196 C C 0.567 175.752 174.990 0.325 0.000 1.406 196 C CA 0.260 59.560 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 4.137 120.026 115.700 0.315 0.000 2.577 197 S HA 0.326 4.796 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 -0.479 62.801 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 -0.398 56.012 56.400 0.018 0.000 0.804 198 E CB 0.909 30.615 29.700 0.011 0.000 1.265 198 E HN 0.298 nan 8.360 nan 0.000 0.406 199 I N 4.887 125.084 120.570 -0.622 0.000 2.742 199 I HA 0.036 4.206 4.170 0.000 0.000 0.287 199 I C 0.373 176.174 176.117 -0.527 0.000 1.186 199 I CA 0.490 61.240 61.300 -0.917 0.000 1.417 199 I CB 0.057 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 0.464 175.588 174.990 0.224 0.000 1.840 200 C CA 0.045 58.962 59.018 -0.167 0.000 1.746 200 C CB -1.145 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 1.262 110.173 108.800 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 0.502 nan 8.290 nan 0.000 0.491 202 S N -0.017 115.548 115.700 -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 2.256 60.183 58.200 -0.455 0.000 1.068 202 S CB -0.304 62.591 63.200 -0.508 0.000 0.918 202 S HN 0.635 nan 8.310 nan 0.000 0.448 203 N N 0.087 118.007 118.700 -1.301 0.000 2.376 203 N HA 0.178 4.918 4.740 0.000 0.000 0.249 203 N C 0.836 176.122 175.510 -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 0.346 nan 8.380 nan 0.000 0.505 204 H N 0.689 119.567 119.070 -0.319 0.000 2.390 204 H HA -0.114 4.442 4.556 0.000 0.000 0.298 204 H C 1.334 176.553 175.328 -0.182 0.000 1.106 204 H CA 2.090 58.095 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 -0.720 114.522 115.700 -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 -0.954 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 2.426 122.379 119.950 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 -1.220 56.829 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 -1.439 54.076 55.300 0.359 0.000 0.543 207 M CB 1.261 34.020 32.600 0.264 0.000 1.571 207 M HN -0.236 nan 8.290 nan 0.000 0.431 208 P HA 0.422 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 -0.048 63.236 63.100 0.306 0.000 0.791 208 P CB 1.477 33.329 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 60.306 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 1.690 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 4.048 125.137 121.223 -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 1.216 43.291 42.059 0.027 0.000 1.175 211 L HN 0.749 nan 8.230 nan 0.000 0.431 212 E N 3.958 124.043 120.200 -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 -0.220 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 5.579 126.735 121.223 -0.112 0.000 2.276 213 L HA 0.391 4.731 4.340 0.000 0.000 0.286 213 L C -0.256 176.581 176.870 -0.055 0.000 1.024 213 L CA -0.591 54.218 54.840 -0.052 0.000 0.826 213 L CB 1.347 43.437 42.059 0.051 0.000 1.211 213 L HN 0.391 nan 8.230 nan 0.000 0.422 214 V N 1.460 121.348 119.914 -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 1.808 33.606 31.823 -0.041 0.000 1.101 214 V HN 0.397 nan 8.190 nan 0.000 0.448 215 P HA 0.235 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 -0.226 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 1.932 123.301 121.223 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 0.208 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 58.855 56.287 0.027 0.000 0.941 217 K CB -0.531 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 -0.145 4.405 4.550 0.000 0.000 0.292 218 Y C 2.136 178.150 175.900 0.189 0.000 1.136 218 Y CA 1.036 59.205 58.100 0.116 0.000 1.227 218 Y CB -0.485 38.033 38.460 0.097 0.000 0.991 218 Y HN 0.189 nan 8.280 nan 0.000 0.545 219 F N 2.025 122.132 119.950 0.262 0.000 2.075 219 F HA -0.213 4.314 4.527 0.000 0.000 0.297 219 F C 2.283 178.251 175.800 0.280 0.000 1.113 219 F CA 1.990 60.141 58.000 0.252 0.000 1.218 219 F CB -0.699 38.419 39.000 0.197 0.000 0.984 219 F HN 0.248 nan 8.300 nan 0.000 0.472 220 E N 0.440 120.499 120.200 -0.235 0.000 2.110 220 E HA -0.230 4.120 4.350 0.000 0.000 0.193 220 E C 1.993 178.442 176.600 -0.251 0.000 0.988 220 E CA 1.498 57.675 56.400 -0.372 0.000 0.804 220 E CB -0.694 28.890 29.700 -0.192 0.000 0.745 220 E HN 0.483 nan 8.360 nan 0.000 0.458 221 K N 0.262 120.593 120.400 -0.116 0.000 2.103 221 K HA -0.134 4.186 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 1.365 57.590 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 2.087 123.291 121.300 -0.159 0.000 2.354 222 W HA -0.222 4.438 4.660 0.000 0.000 0.315 222 W C 2.459 178.831 176.519 -0.245 0.000 1.206 222 W CA 1.875 59.127 57.345 -0.155 0.000 1.290 222 W CB -0.714 28.694 29.460 -0.087 0.000 1.152 222 W HN -0.032 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 2.011 176.209 174.600 -0.670 0.000 1.043 223 S CA 2.488 60.141 58.200 -0.911 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 1.049 123.600 122.820 -0.447 0.000 1.873 224 A HA -0.021 4.299 4.320 0.000 0.000 0.215 224 A C 2.378 179.776 177.584 -0.310 0.000 1.186 224 A CA 2.034 53.884 52.037 -0.311 0.000 0.616 224 A CB -1.214 17.652 19.000 -0.225 0.000 0.823 224 A HN 0.859 nan 8.150 nan 0.000 0.442 225 S N -1.555 113.947 115.700 -0.329 0.000 2.537 225 S HA -0.081 4.389 4.470 0.000 0.000 0.240 225 S C 1.506 175.896 174.600 -0.350 0.000 0.981 225 S CA 1.614 59.648 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 -0.437 175.681 176.300 -0.303 0.000 1.130 226 M CA 0.066 55.042 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