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 1iaa_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAILGDEYLW SGGVIPYTFA GVSGADQSAI LSGMQELEEK TcIRFVPRTT DATA SEQUENCE ESDYVEIFTS GSGcWSYVGR ISGAQQVSLQ ANGcVYHGTI IHELMHAIGF DATA SEQUENCE YHEHTRMDRD NYVTINYQNV DPSMTSNFDI DTYSRYVGED YQYYSIMHYG DATA SEQUENCE KYSFSIQWGV LETIVPLQNG IDLTDPYDKA HMLQTDANQI NNLYTNEcSL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.678 177.584 0.157 0.000 1.274 1 A CA 0.000 52.194 52.037 0.262 0.000 0.836 1 A CB 0.000 19.056 19.000 0.093 0.000 0.831 2 A N -0.286 122.497 122.820 -0.062 0.000 2.330 2 A HA 0.763 5.081 4.320 -0.004 0.000 0.329 2 A C -0.098 177.314 177.584 -0.286 0.000 1.135 2 A CA -0.315 51.426 52.037 -0.493 0.000 0.817 2 A CB 0.565 19.202 19.000 -0.605 0.000 1.269 2 A HN 1.886 nan 8.150 nan 0.000 0.469 3 I N 1.109 121.381 120.570 -0.496 0.000 2.710 3 I HA 0.101 4.269 4.170 -0.004 0.000 0.286 3 I C -0.276 175.766 176.117 -0.125 0.000 1.181 3 I CA -0.086 61.032 61.300 -0.304 0.000 1.430 3 I CB 0.221 37.962 38.000 -0.432 0.000 1.367 3 I HN 0.525 nan 8.210 nan 0.000 0.577 4 L N 8.030 129.236 121.223 -0.028 0.000 2.410 4 L HA 0.422 4.760 4.340 -0.004 0.000 0.273 4 L C 0.503 177.404 176.870 0.052 0.000 1.152 4 L CA 0.181 55.014 54.840 -0.010 0.000 0.855 4 L CB 0.480 42.537 42.059 -0.003 0.000 1.129 4 L HN 0.955 nan 8.230 nan 0.000 0.463 5 G N 3.085 111.926 108.800 0.069 0.000 3.444 5 G HA2 -0.142 3.816 3.960 -0.004 0.000 0.685 5 G HA3 -0.142 3.816 3.960 -0.004 0.000 0.685 5 G C -0.087 174.856 174.900 0.072 0.000 1.145 5 G CA -0.765 44.421 45.100 0.144 0.000 0.973 5 G HN 0.700 nan 8.290 nan 0.000 0.525 6 D N 1.381 121.749 120.400 -0.053 0.000 2.312 6 D HA -0.011 4.627 4.640 -0.004 0.000 0.211 6 D C 2.104 178.297 176.300 -0.179 0.000 0.964 6 D CA 1.228 55.154 54.000 -0.122 0.000 0.877 6 D CB 0.266 40.995 40.800 -0.118 0.000 0.924 6 D HN 0.754 nan 8.370 nan 0.000 0.515 7 E N -0.330 119.719 120.200 -0.252 0.000 2.265 7 E HA -0.156 4.192 4.350 -0.004 0.000 0.196 7 E C 0.922 177.211 176.600 -0.519 0.000 0.996 7 E CA 0.694 56.845 56.400 -0.416 0.000 0.832 7 E CB -0.319 29.041 29.700 -0.567 0.000 0.756 7 E HN 0.458 nan 8.360 nan 0.000 0.491 8 Y N 0.193 120.375 120.300 -0.196 0.000 2.461 8 Y HA 0.206 4.752 4.550 -0.006 0.000 0.277 8 Y C 0.440 176.178 175.900 -0.271 0.000 1.182 8 Y CA -0.143 57.819 58.100 -0.229 0.000 1.276 8 Y CB 0.068 38.422 38.460 -0.176 0.000 1.087 8 Y HN -0.071 nan 8.280 nan 0.000 0.519 9 L N -0.888 120.231 121.223 -0.173 0.000 2.379 9 L HA 0.208 4.546 4.340 -0.004 0.000 0.269 9 L C -0.573 176.240 176.870 -0.095 0.000 1.084 9 L CA -0.770 53.986 54.840 -0.140 0.000 0.802 9 L CB 0.780 42.619 42.059 -0.366 0.000 1.175 9 L HN 0.185 nan 8.230 nan 0.000 0.448 10 W N 1.479 122.931 121.300 0.253 0.000 2.356 10 W HA 0.145 4.804 4.660 -0.002 0.000 0.311 10 W C 0.923 177.551 176.519 0.181 0.000 1.328 10 W CA 0.150 57.607 57.345 0.187 0.000 1.251 10 W CB 0.724 30.268 29.460 0.141 0.000 1.280 10 W HN 0.392 nan 8.180 nan 0.000 0.524 11 S N 2.822 118.665 115.700 0.239 0.000 2.546 11 S HA 0.301 4.769 4.470 -0.004 0.000 0.290 11 S C 1.341 176.044 174.600 0.171 0.000 1.262 11 S CA 1.276 59.567 58.200 0.151 0.000 1.083 11 S CB -0.122 63.124 63.200 0.078 0.000 0.859 11 S HN 1.170 nan 8.310 nan 0.000 0.495 12 G N 3.434 112.325 108.800 0.151 0.000 2.184 12 G HA2 -0.177 3.781 3.960 -0.004 0.000 0.264 12 G HA3 -0.177 3.781 3.960 -0.004 0.000 0.264 12 G C 1.193 176.170 174.900 0.129 0.000 0.975 12 G CA 0.571 45.742 45.100 0.120 0.000 0.642 12 G HN 2.201 nan 8.290 nan 0.000 0.536 13 G N -2.371 106.557 108.800 0.213 0.000 2.148 13 G HA2 -0.004 3.954 3.960 -0.004 0.000 0.254 13 G HA3 -0.004 3.954 3.960 -0.004 0.000 0.254 13 G C 0.338 175.181 174.900 -0.095 0.000 0.981 13 G CA 0.697 45.819 45.100 0.038 0.000 0.670 13 G HN 1.677 nan 8.290 nan 0.000 0.528 14 V N 1.457 121.376 119.914 0.007 0.000 2.407 14 V HA 0.592 4.710 4.120 -0.004 0.000 0.278 14 V C 0.644 176.675 176.094 -0.105 0.000 1.037 14 V CA -0.435 61.820 62.300 -0.074 0.000 0.900 14 V CB 1.631 33.455 31.823 0.003 0.000 0.983 14 V HN 0.290 nan 8.190 nan 0.000 0.459 15 I N 7.228 127.575 120.570 -0.373 0.000 2.437 15 I HA 0.351 4.519 4.170 -0.004 0.000 0.279 15 I C -2.581 173.399 176.117 -0.228 0.000 1.028 15 I CA -1.970 58.975 61.300 -0.592 0.000 1.142 15 I CB 2.093 39.455 38.000 -1.063 0.000 1.266 15 I HN 0.422 nan 8.210 nan 0.000 0.461 16 P HA 0.170 nan 4.420 nan 0.000 0.276 16 P C -1.389 175.954 177.300 0.071 0.000 1.230 16 P CA 0.103 63.193 63.100 -0.017 0.000 0.776 16 P CB 0.346 32.064 31.700 0.031 0.000 0.888 17 Y N -0.566 119.718 120.300 -0.026 0.000 2.576 17 Y HA 0.847 5.394 4.550 -0.004 0.000 0.346 17 Y C -0.545 175.278 175.900 -0.128 0.000 1.018 17 Y CA -1.158 56.914 58.100 -0.047 0.000 1.050 17 Y CB 1.064 39.431 38.460 -0.154 0.000 1.280 17 Y HN 0.425 nan 8.280 nan 0.000 0.474 18 T N -0.646 113.948 114.554 0.066 0.000 2.916 18 T HA 0.696 5.044 4.350 -0.004 0.000 0.292 18 T C -1.399 173.291 174.700 -0.017 0.000 1.055 18 T CA -0.687 61.399 62.100 -0.023 0.000 1.009 18 T CB 1.456 70.367 68.868 0.072 0.000 1.118 18 T HN 0.447 nan 8.240 nan 0.000 0.497 19 F N 0.988 121.070 119.950 0.220 0.000 2.420 19 F HA 0.666 5.191 4.527 -0.003 0.000 0.342 19 F C 0.598 176.480 175.800 0.137 0.000 1.113 19 F CA -1.147 56.953 58.000 0.168 0.000 1.059 19 F CB 1.546 40.622 39.000 0.127 0.000 1.128 19 F HN 0.908 nan 8.300 nan 0.000 0.475 20 A N 2.515 125.539 122.820 0.339 0.000 2.412 20 A HA 0.561 4.879 4.320 -0.004 0.000 0.334 20 A C 0.719 178.430 177.584 0.211 0.000 1.419 20 A CA -0.130 52.047 52.037 0.234 0.000 0.930 20 A CB -0.426 18.688 19.000 0.191 0.000 1.149 20 A HN 1.416 nan 8.150 nan 0.000 0.515 21 G N 1.310 110.203 108.800 0.155 0.000 2.314 21 G HA2 -0.107 3.851 3.960 -0.004 0.000 0.292 21 G HA3 -0.107 3.851 3.960 -0.004 0.000 0.292 21 G C -0.071 174.875 174.900 0.078 0.000 1.059 21 G CA 0.309 45.471 45.100 0.104 0.000 0.982 21 G HN 1.251 nan 8.290 nan 0.000 0.505 22 V N 0.992 120.938 119.914 0.052 0.000 2.435 22 V HA 0.674 4.791 4.120 -0.004 0.000 0.290 22 V C 1.117 177.132 176.094 -0.132 0.000 1.030 22 V CA -0.165 62.105 62.300 -0.050 0.000 0.881 22 V CB 1.704 33.465 31.823 -0.104 0.000 0.983 22 V HN 1.021 nan 8.190 nan 0.000 0.445 23 S N 3.679 119.301 115.700 -0.129 0.000 2.584 23 S HA 0.210 4.678 4.470 -0.004 0.000 0.270 23 S C 1.545 176.036 174.600 -0.182 0.000 1.346 23 S CA 0.132 58.256 58.200 -0.126 0.000 1.018 23 S CB 1.196 64.334 63.200 -0.104 0.000 0.899 23 S HN 1.078 nan 8.310 nan 0.000 0.542 24 G N 1.314 110.028 108.800 -0.142 0.000 2.469 24 G HA2 -0.111 3.847 3.960 -0.004 0.000 0.219 24 G HA3 -0.111 3.847 3.960 -0.004 0.000 0.219 24 G C 1.514 176.319 174.900 -0.158 0.000 1.150 24 G CA 0.858 45.868 45.100 -0.149 0.000 0.763 24 G HN 1.171 nan 8.290 nan 0.000 0.561 25 A N 0.453 123.194 122.820 -0.132 0.000 2.014 25 A HA 0.066 4.383 4.320 -0.004 0.000 0.218 25 A C 2.058 179.550 177.584 -0.152 0.000 1.163 25 A CA 1.879 53.842 52.037 -0.123 0.000 0.652 25 A CB -0.184 18.755 19.000 -0.101 0.000 0.808 25 A HN 0.261 nan 8.150 nan 0.000 0.449 26 D N -0.292 119.999 120.400 -0.181 0.000 2.149 26 D HA -0.100 4.538 4.640 -0.004 0.000 0.201 26 D C 2.148 178.290 176.300 -0.263 0.000 0.972 26 D CA 1.059 54.936 54.000 -0.206 0.000 0.835 26 D CB -0.316 40.365 40.800 -0.197 0.000 0.966 26 D HN 0.567 nan 8.370 nan 0.000 0.476 27 Q N 0.207 119.779 119.800 -0.380 0.000 2.124 27 Q HA -0.073 4.265 4.340 -0.004 0.000 0.202 27 Q C 2.187 178.026 176.000 -0.268 0.000 0.977 27 Q CA 1.129 56.589 55.803 -0.572 0.000 0.850 27 Q CB 0.019 28.304 28.738 -0.755 0.000 0.901 27 Q HN 0.144 nan 8.270 nan 0.000 0.429 28 S N 0.950 116.541 115.700 -0.182 0.000 2.368 28 S HA -0.157 4.311 4.470 -0.004 0.000 0.225 28 S C 2.086 176.639 174.600 -0.080 0.000 1.030 28 S CA 1.017 59.156 58.200 -0.101 0.000 0.999 28 S CB -0.269 62.881 63.200 -0.085 0.000 0.844 28 S HN 0.490 nan 8.310 nan 0.000 0.459 29 A N 1.529 124.291 122.820 -0.097 0.000 1.877 29 A HA -0.026 4.292 4.320 -0.004 0.000 0.216 29 A C 2.104 179.657 177.584 -0.051 0.000 1.186 29 A CA 1.225 53.222 52.037 -0.066 0.000 0.620 29 A CB -0.722 18.218 19.000 -0.101 0.000 0.822 29 A HN 0.469 nan 8.150 nan 0.000 0.443 30 I N -0.496 120.021 120.570 -0.089 0.000 2.315 30 I HA -0.234 3.934 4.170 -0.004 0.000 0.248 30 I C 2.317 178.359 176.117 -0.126 0.000 1.117 30 I CA 0.956 62.201 61.300 -0.092 0.000 1.404 30 I CB -0.248 37.736 38.000 -0.026 0.000 1.071 30 I HN 0.278 nan 8.210 nan 0.000 0.419 31 L N -0.360 120.818 121.223 -0.075 0.000 2.093 31 L HA -0.205 4.133 4.340 -0.004 0.000 0.208 31 L C 2.693 179.522 176.870 -0.068 0.000 1.085 31 L CA 1.296 56.085 54.840 -0.086 0.000 0.755 31 L CB -0.495 41.562 42.059 -0.003 0.000 0.904 31 L HN 0.223 nan 8.230 nan 0.000 0.435 32 S N -0.130 115.560 115.700 -0.017 0.000 2.402 32 S HA -0.113 4.354 4.470 -0.004 0.000 0.229 32 S C 2.024 176.695 174.600 0.118 0.000 1.021 32 S CA 1.246 59.477 58.200 0.051 0.000 0.974 32 S CB -0.339 62.896 63.200 0.059 0.000 0.800 32 S HN 0.513 nan 8.310 nan 0.000 0.484 33 G N 1.289 110.102 108.800 0.021 0.000 2.421 33 G HA2 -0.165 3.793 3.960 -0.004 0.000 0.216 33 G HA3 -0.165 3.793 3.960 -0.004 0.000 0.216 33 G C 1.473 176.247 174.900 -0.209 0.000 1.171 33 G CA 0.894 45.888 45.100 -0.175 0.000 0.775 33 G HN 0.526 nan 8.290 nan 0.000 0.543 34 M N 0.084 119.501 119.600 -0.305 0.000 2.149 34 M HA -0.147 4.331 4.480 -0.004 0.000 0.261 34 M C 2.643 178.889 176.300 -0.089 0.000 1.064 34 M CA 1.772 56.822 55.300 -0.415 0.000 1.102 34 M CB -0.271 31.935 32.600 -0.657 0.000 1.369 34 M HN 0.374 nan 8.290 nan 0.000 0.408 35 Q N 0.548 120.331 119.800 -0.029 0.000 2.124 35 Q HA -0.253 4.085 4.340 -0.004 0.000 0.202 35 Q C 1.850 177.890 176.000 0.067 0.000 0.977 35 Q CA 1.834 57.662 55.803 0.042 0.000 0.850 35 Q CB -0.057 28.710 28.738 0.048 0.000 0.901 35 Q HN 0.586 nan 8.270 nan 0.000 0.429 36 E N 0.145 120.397 120.200 0.087 0.000 2.077 36 E HA -0.205 4.143 4.350 -0.004 0.000 0.193 36 E C 2.075 178.711 176.600 0.060 0.000 0.989 36 E CA 1.115 57.578 56.400 0.104 0.000 0.800 36 E CB -0.140 29.666 29.700 0.176 0.000 0.746 36 E HN 0.434 nan 8.360 nan 0.000 0.452 37 L N 0.745 121.996 121.223 0.047 0.000 2.042 37 L HA -0.203 4.135 4.340 -0.004 0.000 0.210 37 L C 2.397 179.315 176.870 0.080 0.000 1.076 37 L CA 1.568 56.451 54.840 0.073 0.000 0.749 37 L CB -0.297 41.860 42.059 0.163 0.000 0.893 37 L HN 0.211 nan 8.230 nan 0.000 0.432 38 E N -0.461 119.803 120.200 0.107 0.000 2.208 38 E HA -0.197 4.151 4.350 -0.004 0.000 0.193 38 E C 1.959 178.585 176.600 0.043 0.000 0.988 38 E CA 0.752 57.199 56.400 0.078 0.000 0.828 38 E CB 0.015 29.778 29.700 0.106 0.000 0.763 38 E HN 0.548 nan 8.360 nan 0.000 0.478 39 E N 0.877 121.103 120.200 0.043 0.000 2.152 39 E HA -0.102 4.246 4.350 -0.004 0.000 0.192 39 E C 1.627 178.237 176.600 0.016 0.000 0.983 39 E CA 0.837 57.254 56.400 0.028 0.000 0.818 39 E CB 0.193 29.911 29.700 0.030 0.000 0.758 39 E HN 0.088 nan 8.360 nan 0.000 0.467 40 K N -0.106 120.303 120.400 0.015 0.000 2.354 40 K HA 0.055 4.373 4.320 -0.004 0.000 0.194 40 K C 0.678 177.277 176.600 -0.002 0.000 1.045 40 K CA 0.611 56.899 56.287 0.003 0.000 1.026 40 K CB 0.997 33.496 32.500 -0.002 0.000 0.866 40 K HN 0.083 nan 8.250 nan 0.000 0.530 41 T N -2.987 111.564 114.554 -0.004 0.000 2.838 41 T HA 0.156 4.504 4.350 -0.004 0.000 0.292 41 T C 1.050 175.734 174.700 -0.026 0.000 1.113 41 T CA -0.951 61.139 62.100 -0.018 0.000 1.008 41 T CB 1.245 70.087 68.868 -0.044 0.000 1.259 41 T HN 0.202 nan 8.240 nan 0.000 0.520 42 c N 0.693 119.271 118.600 -0.035 0.000 2.576 42 c HA 0.467 5.035 4.570 -0.004 0.000 0.267 42 c C 0.973 175.002 174.090 -0.103 0.000 1.364 42 c CA -0.953 55.352 56.329 -0.039 0.000 1.723 42 c CB -1.811 40.699 42.510 -0.000 0.000 1.778 42 c HN 0.685 nan 8.230 nan 0.000 0.572 43 I N 2.801 123.264 120.570 -0.179 0.000 2.618 43 I HA 0.276 4.444 4.170 -0.004 0.000 0.284 43 I C 0.232 176.191 176.117 -0.264 0.000 1.146 43 I CA 0.939 62.048 61.300 -0.318 0.000 1.425 43 I CB 0.083 37.828 38.000 -0.425 0.000 1.383 43 I HN 0.373 nan 8.210 nan 0.000 0.562 44 R N 6.230 126.535 120.500 -0.325 0.000 2.513 44 R HA 0.461 4.799 4.340 -0.004 0.000 0.301 44 R C -1.228 174.877 176.300 -0.325 0.000 0.968 44 R CA -0.736 55.247 56.100 -0.195 0.000 0.872 44 R CB 1.553 31.807 30.300 -0.077 0.000 1.177 44 R HN 0.250 nan 8.270 nan 0.000 0.444 45 F N 2.253 122.198 119.950 -0.009 0.000 2.410 45 F HA 0.410 4.935 4.527 -0.003 0.000 0.349 45 F C 0.718 176.622 175.800 0.173 0.000 1.117 45 F CA -0.768 57.272 58.000 0.067 0.000 1.104 45 F CB 1.653 40.662 39.000 0.015 0.000 1.122 45 F HN 0.146 nan 8.300 nan 0.000 0.483 46 V N 1.657 121.713 119.914 0.236 0.000 2.735 46 V HA 0.661 4.779 4.120 -0.004 0.000 0.310 46 V C -2.930 172.946 176.094 -0.364 0.000 1.061 46 V CA -3.289 59.025 62.300 0.023 0.000 0.913 46 V CB 1.826 33.632 31.823 -0.029 0.000 1.005 46 V HN 0.404 nan 8.190 nan 0.000 0.428 47 P HA 0.103 nan 4.420 nan 0.000 0.263 47 P C -0.331 176.703 177.300 -0.443 0.000 1.195 47 P CA 0.092 62.759 63.100 -0.722 0.000 0.762 47 P CB 0.270 31.752 31.700 -0.363 0.000 0.799 48 R N 3.289 123.506 120.500 -0.472 0.000 2.489 48 R HA 0.081 4.419 4.340 -0.004 0.000 0.287 48 R C 0.777 176.912 176.300 -0.276 0.000 1.053 48 R CA 0.860 56.757 56.100 -0.339 0.000 1.036 48 R CB 0.247 30.271 30.300 -0.458 0.000 0.966 48 R HN 0.583 nan 8.270 nan 0.000 0.432 49 T N -0.607 113.828 114.554 -0.199 0.000 3.391 49 T HA -0.015 4.333 4.350 -0.004 0.000 0.233 49 T C 1.425 176.040 174.700 -0.141 0.000 0.960 49 T CA 0.774 62.784 62.100 -0.151 0.000 1.342 49 T CB -0.220 68.589 68.868 -0.099 0.000 1.124 49 T HN 0.598 nan 8.240 nan 0.000 0.396 50 T N -0.620 113.876 114.554 -0.097 0.000 3.001 50 T HA 0.333 4.681 4.350 -0.004 0.000 0.251 50 T C 0.232 174.908 174.700 -0.040 0.000 1.040 50 T CA -0.318 61.744 62.100 -0.064 0.000 0.985 50 T CB -0.202 68.645 68.868 -0.035 0.000 1.011 50 T HN 0.349 nan 8.240 nan 0.000 0.509 51 E N 2.511 122.688 120.200 -0.039 0.000 2.413 51 E HA 0.256 4.604 4.350 -0.004 0.000 0.263 51 E C 1.202 177.876 176.600 0.123 0.000 1.015 51 E CA 0.245 56.674 56.400 0.047 0.000 0.916 51 E CB 0.902 30.655 29.700 0.089 0.000 0.947 51 E HN 0.411 nan 8.360 nan 0.000 0.440 52 S N 1.459 117.253 115.700 0.156 0.000 2.425 52 S HA -0.031 4.437 4.470 -0.004 0.000 0.225 52 S C 0.260 175.038 174.600 0.296 0.000 1.024 52 S CA 0.243 58.563 58.200 0.201 0.000 0.951 52 S CB 0.145 63.404 63.200 0.099 0.000 0.796 52 S HN 0.388 nan 8.310 nan 0.000 0.498 53 D N 1.751 122.316 120.400 0.274 0.000 2.274 53 D HA 0.580 5.218 4.640 -0.004 0.000 0.239 53 D C -0.537 176.119 176.300 0.593 0.000 1.104 53 D CA -0.208 53.965 54.000 0.289 0.000 0.840 53 D CB 1.046 41.910 40.800 0.107 0.000 1.100 53 D HN 0.583 nan 8.370 nan 0.000 0.477 54 Y N -1.635 118.892 120.300 0.379 0.000 2.713 54 Y HA 0.529 5.077 4.550 -0.004 0.000 0.335 54 Y C -1.694 174.375 175.900 0.281 0.000 1.222 54 Y CA -1.376 56.905 58.100 0.303 0.000 1.061 54 Y CB 0.544 39.081 38.460 0.128 0.000 1.314 54 Y HN 0.035 nan 8.280 nan 0.000 0.453 55 V N 2.127 122.200 119.914 0.265 0.000 2.407 55 V HA 0.301 4.419 4.120 -0.004 0.000 0.278 55 V C -0.374 175.864 176.094 0.240 0.000 1.037 55 V CA -0.523 61.887 62.300 0.183 0.000 0.900 55 V CB 1.239 33.132 31.823 0.117 0.000 0.983 55 V HN 0.774 nan 8.190 nan 0.000 0.459 56 E N 5.663 125.962 120.200 0.165 0.000 2.055 56 E HA 0.420 4.768 4.350 -0.004 0.000 0.274 56 E C -0.938 175.805 176.600 0.238 0.000 0.949 56 E CA -0.541 55.986 56.400 0.213 0.000 0.775 56 E CB 0.873 30.665 29.700 0.153 0.000 1.097 56 E HN 0.640 nan 8.360 nan 0.000 0.404 57 I N 6.281 126.984 120.570 0.221 0.000 2.342 57 I HA 0.264 4.432 4.170 -0.004 0.000 0.291 57 I C -0.387 175.948 176.117 0.363 0.000 1.010 57 I CA -0.580 60.857 61.300 0.228 0.000 1.308 57 I CB 0.237 38.328 38.000 0.152 0.000 1.400 57 I HN 0.422 nan 8.210 nan 0.000 0.488 58 F N 2.753 122.718 119.950 0.026 0.000 2.613 58 F HA 0.577 5.102 4.527 -0.004 0.000 0.310 58 F C 0.353 176.134 175.800 -0.033 0.000 1.085 58 F CA -1.110 56.906 58.000 0.027 0.000 0.945 58 F CB 1.209 40.228 39.000 0.031 0.000 1.298 58 F HN 0.353 nan 8.300 nan 0.000 0.455 59 T N -3.167 111.301 114.554 -0.143 0.000 3.040 59 T HA 0.119 4.467 4.350 -0.004 0.000 0.266 59 T C 0.947 175.557 174.700 -0.150 0.000 1.005 59 T CA 0.554 62.511 62.100 -0.238 0.000 0.906 59 T CB -0.509 68.281 68.868 -0.130 0.000 1.082 59 T HN 0.687 nan 8.240 nan 0.000 0.531 60 S N 0.451 116.168 115.700 0.029 0.000 2.593 60 S HA 0.413 4.880 4.470 -0.004 0.000 0.217 60 S C 1.395 176.100 174.600 0.175 0.000 0.966 60 S CA -0.146 58.138 58.200 0.139 0.000 0.914 60 S CB -0.215 63.129 63.200 0.239 0.000 0.776 60 S HN 0.641 nan 8.310 nan 0.000 0.523 61 G N 1.115 109.964 108.800 0.083 0.000 2.546 61 G HA2 0.494 4.452 3.960 -0.004 0.000 0.239 61 G HA3 0.494 4.452 3.960 -0.004 0.000 0.239 61 G C -0.687 174.279 174.900 0.110 0.000 1.476 61 G CA -0.427 44.816 45.100 0.239 0.000 1.064 61 G HN 0.381 nan 8.290 nan 0.000 0.561 62 S N -1.103 114.716 115.700 0.198 0.000 2.647 62 S HA 0.611 5.079 4.470 -0.004 0.000 0.300 62 S C 0.073 174.809 174.600 0.226 0.000 1.129 62 S CA 0.782 59.078 58.200 0.160 0.000 1.029 62 S CB 0.353 63.652 63.200 0.165 0.000 1.007 62 S HN 2.304 nan 8.310 nan 0.000 0.484 63 G N 2.642 111.513 108.800 0.118 0.000 2.795 63 G HA2 -0.155 3.803 3.960 -0.004 0.000 0.664 63 G HA3 -0.155 3.803 3.960 -0.004 0.000 0.664 63 G C -0.437 174.520 174.900 0.094 0.000 1.381 63 G CA -0.418 44.776 45.100 0.157 0.000 0.853 63 G HN 1.352 nan 8.290 nan 0.000 0.545 64 c N 1.305 119.988 118.600 0.138 0.000 2.322 64 c HA 0.968 5.536 4.570 -0.004 0.000 0.324 64 c C 0.215 174.477 174.090 0.288 0.000 1.284 64 c CA -0.209 56.162 56.329 0.070 0.000 1.606 64 c CB -0.530 42.044 42.510 0.108 0.000 2.251 64 c HN 1.190 nan 8.230 nan 0.000 0.502 65 W N 0.848 122.218 121.300 0.117 0.000 3.057 65 W HA 0.719 5.376 4.660 -0.004 0.000 0.328 65 W C -1.301 175.259 176.519 0.069 0.000 1.232 65 W CA -0.596 56.820 57.345 0.119 0.000 1.187 65 W CB 1.012 30.497 29.460 0.042 0.000 1.417 65 W HN 0.634 nan 8.180 nan 0.000 0.569 66 S N 0.183 116.135 115.700 0.420 0.000 2.552 66 S HA 0.586 5.054 4.470 -0.004 0.000 0.272 66 S C -1.722 172.912 174.600 0.056 0.000 1.150 66 S CA -0.448 57.907 58.200 0.258 0.000 0.849 66 S CB 1.006 64.358 63.200 0.254 0.000 1.113 66 S HN 0.349 nan 8.310 nan 0.000 0.458 67 Y N 1.147 121.623 120.300 0.293 0.000 2.357 67 Y HA 0.380 4.927 4.550 -0.004 0.000 0.340 67 Y C 0.667 176.632 175.900 0.109 0.000 1.260 67 Y CA -0.339 57.858 58.100 0.161 0.000 1.425 67 Y CB 0.515 39.080 38.460 0.175 0.000 1.326 67 Y HN 0.354 nan 8.280 nan 0.000 0.580 68 V N 2.758 122.772 119.914 0.168 0.000 2.385 68 V HA 0.559 4.677 4.120 -0.004 0.000 0.269 68 V C 0.568 176.692 176.094 0.049 0.000 1.043 68 V CA 0.025 62.343 62.300 0.031 0.000 0.906 68 V CB 0.071 31.783 31.823 -0.186 0.000 0.995 68 V HN 1.071 nan 8.190 nan 0.000 0.467 69 G N 4.807 113.695 108.800 0.147 0.000 2.760 69 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.246 69 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.246 69 G C -0.249 174.755 174.900 0.173 0.000 1.359 69 G CA -0.344 44.855 45.100 0.165 0.000 0.861 69 G HN 0.868 nan 8.290 nan 0.000 0.541 70 R N 0.413 120.793 120.500 -0.199 0.000 2.248 70 R HA 0.412 4.750 4.340 -0.004 0.000 0.337 70 R C 1.690 177.845 176.300 -0.241 0.000 1.085 70 R CA 0.149 55.876 56.100 -0.621 0.000 0.934 70 R CB -0.273 29.131 30.300 -1.493 0.000 1.034 70 R HN 0.741 nan 8.270 nan 0.000 0.465 71 I N 1.023 121.523 120.570 -0.117 0.000 3.883 71 I HA 0.145 4.313 4.170 -0.004 0.000 0.326 71 I C -0.261 175.780 176.117 -0.127 0.000 1.283 71 I CA -0.258 61.005 61.300 -0.061 0.000 1.161 71 I CB -0.067 37.873 38.000 -0.099 0.000 1.012 71 I HN 0.673 nan 8.210 nan 0.000 0.421 72 S N 0.246 115.834 115.700 -0.186 0.000 3.294 72 S HA 0.189 4.657 4.470 -0.004 0.000 0.853 72 S C 0.178 174.714 174.600 -0.106 0.000 1.111 72 S CA -0.164 57.943 58.200 -0.154 0.000 1.104 72 S CB -1.671 61.446 63.200 -0.139 0.000 0.765 72 S HN 2.375 nan 8.310 nan 0.000 0.265 73 G N 1.821 110.581 108.800 -0.066 0.000 2.760 73 G HA2 0.395 4.352 3.960 -0.004 0.000 0.246 73 G HA3 0.395 4.352 3.960 -0.004 0.000 0.246 73 G C 0.258 175.060 174.900 -0.164 0.000 1.359 73 G CA 0.425 45.484 45.100 -0.069 0.000 0.861 73 G HN 2.516 nan 8.290 nan 0.000 0.541 74 A N 0.354 122.986 122.820 -0.314 0.000 2.451 74 A HA 0.591 4.909 4.320 -0.004 0.000 0.266 74 A C 0.710 178.126 177.584 -0.280 0.000 1.119 74 A CA 1.244 52.869 52.037 -0.688 0.000 0.786 74 A CB -0.008 18.597 19.000 -0.659 0.000 1.061 74 A HN 1.516 nan 8.150 nan 0.000 0.503 75 Q N 2.946 122.653 119.800 -0.155 0.000 2.340 75 Q HA 0.504 4.842 4.340 -0.004 0.000 0.268 75 Q C -0.960 175.173 176.000 0.221 0.000 1.031 75 Q CA -0.718 55.134 55.803 0.081 0.000 0.804 75 Q CB 1.366 30.197 28.738 0.154 0.000 1.286 75 Q HN 0.735 nan 8.270 nan 0.000 0.448 76 Q N 1.316 121.342 119.800 0.377 0.000 2.299 76 Q HA 0.414 4.752 4.340 -0.004 0.000 0.246 76 Q C -0.874 175.296 176.000 0.284 0.000 0.935 76 Q CA -0.494 55.515 55.803 0.342 0.000 0.887 76 Q CB 1.913 30.883 28.738 0.387 0.000 1.223 76 Q HN 0.507 nan 8.270 nan 0.000 0.439 77 V N 2.051 122.044 119.914 0.131 0.000 2.376 77 V HA 0.169 4.287 4.120 -0.004 0.000 0.287 77 V C -0.299 175.566 176.094 -0.382 0.000 1.015 77 V CA -0.485 61.757 62.300 -0.097 0.000 0.834 77 V CB 1.619 33.445 31.823 0.005 0.000 1.001 77 V HN 0.731 nan 8.190 nan 0.000 0.428 78 S N 6.484 121.581 115.700 -1.005 0.000 2.465 78 S HA 0.618 5.086 4.470 -0.004 0.000 0.279 78 S C -0.490 173.644 174.600 -0.777 0.000 1.201 78 S CA -0.420 56.979 58.200 -1.335 0.000 1.053 78 S CB 0.133 62.160 63.200 -1.956 0.000 0.953 78 S HN 0.605 nan 8.310 nan 0.000 0.488 79 L N 5.480 126.336 121.223 -0.612 0.000 2.457 79 L HA 0.376 4.714 4.340 -0.004 0.000 0.252 79 L C 0.412 177.093 176.870 -0.314 0.000 1.132 79 L CA -0.405 54.232 54.840 -0.339 0.000 0.938 79 L CB 1.078 43.005 42.059 -0.220 0.000 1.246 79 L HN 0.713 nan 8.230 nan 0.000 0.476 80 Q N 1.199 120.832 119.800 -0.279 0.000 2.308 80 Q HA -0.042 4.296 4.340 -0.004 0.000 0.313 80 Q C 1.249 177.152 176.000 -0.161 0.000 1.075 80 Q CA 0.650 56.331 55.803 -0.203 0.000 0.995 80 Q CB 1.391 30.060 28.738 -0.114 0.000 1.107 80 Q HN 0.762 nan 8.270 nan 0.000 0.380 81 A N 5.219 127.952 122.820 -0.145 0.000 1.892 81 A HA -0.172 4.146 4.320 -0.004 0.000 0.218 81 A C 0.490 177.990 177.584 -0.139 0.000 1.188 81 A CA 1.519 53.472 52.037 -0.139 0.000 0.631 81 A CB -0.080 18.858 19.000 -0.103 0.000 0.822 81 A HN 0.850 nan 8.150 nan 0.000 0.447 82 N N -0.666 117.973 118.700 -0.101 0.000 2.609 82 N HA 0.429 5.167 4.740 -0.004 0.000 0.234 82 N C 0.491 175.966 175.510 -0.058 0.000 1.001 82 N CA 0.745 53.746 53.050 -0.082 0.000 0.926 82 N CB 1.261 39.711 38.487 -0.062 0.000 1.130 82 N HN 0.522 nan 8.380 nan 0.000 0.510 83 G N 0.018 108.803 108.800 -0.025 0.000 3.110 83 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.205 83 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.205 83 G C 0.620 175.604 174.900 0.140 0.000 1.019 83 G CA -0.134 44.986 45.100 0.033 0.000 0.826 83 G HN 0.572 nan 8.290 nan 0.000 0.481 84 c N 0.928 119.541 118.600 0.021 0.000 3.757 84 c HA 0.469 5.037 4.570 -0.004 0.000 0.358 84 c C 1.307 175.353 174.090 -0.072 0.000 1.484 84 c CA 0.215 56.573 56.329 0.047 0.000 1.862 84 c CB 0.375 42.860 42.510 -0.041 0.000 2.654 84 c HN 0.257 nan 8.230 nan 0.000 0.699 85 V N 2.472 122.159 119.914 -0.378 0.000 1.973 85 V HA 0.185 4.303 4.120 -0.004 0.000 0.255 85 V C -0.882 174.798 176.094 -0.691 0.000 1.605 85 V CA 0.616 62.658 62.300 -0.429 0.000 1.542 85 V CB -1.717 29.884 31.823 -0.370 0.000 1.504 85 V HN 0.438 nan 8.190 nan 0.000 0.505 86 Y N -0.336 119.964 120.300 -0.001 0.000 2.477 86 Y HA 0.406 4.953 4.550 -0.004 0.000 0.347 86 Y C 1.165 177.116 175.900 0.085 0.000 0.981 86 Y CA -1.134 56.995 58.100 0.047 0.000 1.033 86 Y CB 1.274 39.784 38.460 0.083 0.000 1.245 86 Y HN 0.307 nan 8.280 nan 0.000 0.455 87 H N 1.743 120.878 119.070 0.108 0.000 2.289 87 H HA -0.177 4.377 4.556 -0.003 0.000 0.294 87 H C 2.032 177.398 175.328 0.064 0.000 1.095 87 H CA 2.638 58.709 56.048 0.037 0.000 1.256 87 H CB -0.224 29.531 29.762 -0.011 0.000 1.359 87 H HN 0.970 nan 8.280 nan 0.000 0.487 88 G N -1.628 107.277 108.800 0.176 0.000 2.418 88 G HA2 -0.242 3.715 3.960 -0.004 0.000 0.217 88 G HA3 -0.242 3.715 3.960 -0.004 0.000 0.217 88 G C 1.768 176.743 174.900 0.126 0.000 1.158 88 G CA 1.221 46.380 45.100 0.099 0.000 0.771 88 G HN 0.481 nan 8.290 nan 0.000 0.545 89 T N 1.440 116.113 114.554 0.198 0.000 2.746 89 T HA -0.054 4.294 4.350 -0.004 0.000 0.267 89 T C 2.391 177.183 174.700 0.154 0.000 1.039 89 T CA 0.986 63.215 62.100 0.215 0.000 1.142 89 T CB -0.168 68.855 68.868 0.257 0.000 0.866 89 T HN 0.246 nan 8.240 nan 0.000 0.444 90 I N 0.745 121.350 120.570 0.058 0.000 2.151 90 I HA -0.191 3.977 4.170 -0.004 0.000 0.243 90 I C 2.256 178.337 176.117 -0.061 0.000 1.080 90 I CA 1.474 62.755 61.300 -0.032 0.000 1.339 90 I CB -0.438 37.505 38.000 -0.096 0.000 1.039 90 I HN 0.222 nan 8.210 nan 0.000 0.409 91 I N -0.300 120.208 120.570 -0.103 0.000 2.226 91 I HA -0.337 3.831 4.170 -0.004 0.000 0.245 91 I C 2.645 178.753 176.117 -0.015 0.000 1.100 91 I CA 1.604 62.841 61.300 -0.104 0.000 1.374 91 I CB -0.638 37.266 38.000 -0.160 0.000 1.057 91 I HN 0.295 nan 8.210 nan 0.000 0.413 92 H N 1.366 120.422 119.070 -0.023 0.000 2.319 92 H HA -0.207 4.347 4.556 -0.003 0.000 0.297 92 H C 2.121 177.444 175.328 -0.008 0.000 1.097 92 H CA 2.058 58.099 56.048 -0.012 0.000 1.285 92 H CB 0.180 30.001 29.762 0.100 0.000 1.368 92 H HN 0.193 nan 8.280 nan 0.000 0.495 93 E N 0.414 120.729 120.200 0.192 0.000 2.107 93 E HA -0.098 4.250 4.350 -0.004 0.000 0.191 93 E C 2.604 179.289 176.600 0.142 0.000 0.982 93 E CA 0.757 57.300 56.400 0.238 0.000 0.809 93 E CB -0.259 29.570 29.700 0.215 0.000 0.756 93 E HN 0.555 nan 8.360 nan 0.000 0.459 94 L N 0.181 121.440 121.223 0.061 0.000 2.141 94 L HA -0.035 4.303 4.340 -0.004 0.000 0.209 94 L C 2.621 179.561 176.870 0.116 0.000 1.094 94 L CA 0.759 55.648 54.840 0.081 0.000 0.763 94 L CB -0.289 41.770 42.059 -0.001 0.000 0.908 94 L HN 0.130 nan 8.230 nan 0.000 0.437 95 M N -1.295 118.319 119.600 0.023 0.000 2.254 95 M HA -0.175 4.303 4.480 -0.004 0.000 0.265 95 M C 2.369 178.734 176.300 0.108 0.000 1.066 95 M CA 1.352 56.663 55.300 0.018 0.000 1.123 95 M CB -0.152 32.358 32.600 -0.151 0.000 1.388 95 M HN 0.221 nan 8.290 nan 0.000 0.425 96 H N 0.202 119.268 119.070 -0.006 0.000 2.265 96 H HA -0.142 4.411 4.556 -0.004 0.000 0.295 96 H C 2.129 177.527 175.328 0.115 0.000 1.084 96 H CA 2.055 58.104 56.048 0.002 0.000 1.261 96 H CB -0.813 28.943 29.762 -0.010 0.000 1.360 96 H HN 0.537 nan 8.280 nan 0.000 0.487 97 A N 0.981 123.995 122.820 0.323 0.000 1.908 97 A HA -0.144 4.174 4.320 -0.004 0.000 0.218 97 A C 2.775 180.650 177.584 0.485 0.000 1.181 97 A CA 1.512 53.779 52.037 0.384 0.000 0.627 97 A CB -0.904 18.282 19.000 0.310 0.000 0.818 97 A HN 0.366 nan 8.150 nan 0.000 0.445 98 I N -1.458 119.325 120.570 0.354 0.000 2.264 98 I HA -0.164 4.004 4.170 -0.004 0.000 0.248 98 I C 1.734 178.131 176.117 0.467 0.000 1.111 98 I CA 1.497 63.041 61.300 0.408 0.000 1.382 98 I CB -0.169 37.998 38.000 0.280 0.000 1.060 98 I HN 0.545 nan 8.210 nan 0.000 0.418 99 G N -0.496 108.455 108.800 0.251 0.000 2.665 99 G HA2 -0.049 3.909 3.960 -0.004 0.000 0.220 99 G HA3 -0.049 3.909 3.960 -0.004 0.000 0.220 99 G C -0.352 174.205 174.900 -0.573 0.000 1.002 99 G CA -0.766 44.265 45.100 -0.116 0.000 0.893 99 G HN 0.078 nan 8.290 nan 0.000 0.586 100 F N 0.591 120.455 119.950 -0.143 0.000 2.508 100 F HA 0.787 5.312 4.527 -0.002 0.000 0.325 100 F C 0.493 176.159 175.800 -0.225 0.000 1.090 100 F CA -1.192 56.682 58.000 -0.211 0.000 0.945 100 F CB 1.238 40.159 39.000 -0.132 0.000 1.156 100 F HN 0.044 nan 8.300 nan 0.000 0.463 101 Y N 0.107 120.440 120.300 0.055 0.000 2.356 101 Y HA 0.312 4.859 4.550 -0.005 0.000 0.341 101 Y C 0.457 176.273 175.900 -0.140 0.000 1.343 101 Y CA -0.781 57.287 58.100 -0.053 0.000 1.570 101 Y CB 0.093 38.502 38.460 -0.085 0.000 1.558 101 Y HN 0.465 nan 8.280 nan 0.000 0.557 102 H N -0.363 118.792 119.070 0.141 0.000 2.707 102 H HA 0.034 4.588 4.556 -0.003 0.000 0.359 102 H C 0.740 175.897 175.328 -0.285 0.000 1.113 102 H CA -0.011 55.907 56.048 -0.217 0.000 1.422 102 H CB 0.991 30.377 29.762 -0.626 0.000 1.443 102 H HN 0.612 nan 8.280 nan 0.000 0.591 103 E N 1.155 121.249 120.200 -0.176 0.000 2.072 103 E HA -0.177 4.171 4.350 -0.004 0.000 0.191 103 E C 1.575 177.997 176.600 -0.296 0.000 0.985 103 E CA 1.287 57.538 56.400 -0.249 0.000 0.801 103 E CB 0.002 29.570 29.700 -0.219 0.000 0.750 103 E HN 0.763 nan 8.360 nan 0.000 0.452 104 H N -1.274 117.614 119.070 -0.303 0.000 2.563 104 H HA 0.074 4.628 4.556 -0.003 0.000 0.272 104 H C 0.767 176.194 175.328 0.165 0.000 1.005 104 H CA 1.444 57.447 56.048 -0.076 0.000 1.171 104 H CB -0.485 29.113 29.762 -0.272 0.000 1.351 104 H HN 0.217 nan 8.280 nan 0.000 0.602 105 T N -2.145 112.350 114.554 -0.100 0.000 3.132 105 T HA 0.253 4.600 4.350 -0.004 0.000 0.274 105 T C 0.692 175.422 174.700 0.049 0.000 1.011 105 T CA -0.682 61.430 62.100 0.020 0.000 0.899 105 T CB 0.565 69.403 68.868 -0.049 0.000 1.089 105 T HN 0.090 nan 8.240 nan 0.000 0.543 106 R N 0.638 121.214 120.500 0.126 0.000 2.817 106 R HA 0.238 4.575 4.340 -0.004 0.000 0.264 106 R C 1.535 177.959 176.300 0.206 0.000 1.009 106 R CA 0.047 56.266 56.100 0.199 0.000 1.133 106 R CB 0.286 30.805 30.300 0.366 0.000 1.013 106 R HN 0.270 nan 8.270 nan 0.000 0.453 107 M N 1.329 121.035 119.600 0.176 0.000 2.213 107 M HA -0.168 4.309 4.480 -0.004 0.000 0.263 107 M C 0.941 177.383 176.300 0.237 0.000 1.062 107 M CA 1.560 56.958 55.300 0.164 0.000 1.105 107 M CB -0.228 32.433 32.600 0.101 0.000 1.385 107 M HN 0.591 nan 8.290 nan 0.000 0.417 108 D N -0.221 120.390 120.400 0.351 0.000 2.336 108 D HA -0.045 4.593 4.640 -0.004 0.000 0.228 108 D C 1.312 177.768 176.300 0.260 0.000 1.120 108 D CA 0.085 54.250 54.000 0.275 0.000 0.839 108 D CB -0.437 40.530 40.800 0.279 0.000 0.932 108 D HN 0.363 nan 8.370 nan 0.000 0.509 109 R N 0.487 121.148 120.500 0.269 0.000 2.152 109 R HA -0.075 4.263 4.340 -0.004 0.000 0.232 109 R C 0.872 177.234 176.300 0.103 0.000 1.117 109 R CA 1.188 57.431 56.100 0.237 0.000 0.981 109 R CB -0.677 29.839 30.300 0.361 0.000 0.870 109 R HN -0.066 nan 8.270 nan 0.000 0.451 110 D N 0.469 120.926 120.400 0.095 0.000 2.348 110 D HA -0.057 4.580 4.640 -0.004 0.000 0.216 110 D C 0.625 176.899 176.300 -0.043 0.000 0.970 110 D CA 0.626 54.651 54.000 0.040 0.000 0.889 110 D CB -0.192 40.638 40.800 0.050 0.000 0.912 110 D HN 0.324 nan 8.370 nan 0.000 0.524 111 N N -0.330 118.309 118.700 -0.102 0.000 2.381 111 N HA -0.124 4.614 4.740 -0.004 0.000 0.182 111 N C 0.956 176.136 175.510 -0.549 0.000 1.025 111 N CA 0.814 53.663 53.050 -0.336 0.000 0.888 111 N CB -0.110 38.094 38.487 -0.472 0.000 0.965 111 N HN 0.399 nan 8.380 nan 0.000 0.438 112 Y N -1.051 119.090 120.300 -0.264 0.000 2.589 112 Y HA 0.282 4.830 4.550 -0.004 0.000 0.271 112 Y C 0.706 176.593 175.900 -0.021 0.000 1.107 112 Y CA -0.438 57.485 58.100 -0.296 0.000 1.273 112 Y CB 0.677 38.507 38.460 -1.050 0.000 1.266 112 Y HN -0.164 nan 8.280 nan 0.000 0.504 113 V N -2.717 117.267 119.914 0.116 0.000 3.040 113 V HA 0.717 4.835 4.120 -0.004 0.000 0.312 113 V C -0.483 175.652 176.094 0.068 0.000 1.115 113 V CA -0.780 61.615 62.300 0.158 0.000 0.998 113 V CB 1.714 33.700 31.823 0.272 0.000 1.042 113 V HN -0.098 nan 8.190 nan 0.000 0.433 114 T N 4.496 119.066 114.554 0.026 0.000 2.794 114 T HA 0.649 4.996 4.350 -0.004 0.000 0.280 114 T C -0.433 174.207 174.700 -0.099 0.000 0.987 114 T CA -0.245 61.841 62.100 -0.022 0.000 0.993 114 T CB 1.063 69.913 68.868 -0.031 0.000 0.939 114 T HN 0.592 nan 8.240 nan 0.000 0.449 115 I N 3.914 124.371 120.570 -0.187 0.000 2.304 115 I HA 0.243 4.411 4.170 -0.004 0.000 0.291 115 I C 0.330 176.183 176.117 -0.441 0.000 1.018 115 I CA -0.954 60.050 61.300 -0.493 0.000 1.260 115 I CB 0.441 37.912 38.000 -0.882 0.000 1.390 115 I HN 0.489 nan 8.210 nan 0.000 0.475 116 N N 6.575 125.057 118.700 -0.364 0.000 2.671 116 N HA 0.031 4.769 4.740 -0.004 0.000 0.274 116 N C 0.854 176.234 175.510 -0.218 0.000 1.188 116 N CA -0.018 52.910 53.050 -0.203 0.000 1.065 116 N CB 0.114 38.524 38.487 -0.129 0.000 1.415 116 N HN 0.383 nan 8.380 nan 0.000 0.511 117 Y N 1.202 121.442 120.300 -0.099 0.000 2.315 117 Y HA -0.206 4.342 4.550 -0.004 0.000 0.288 117 Y C 2.479 178.370 175.900 -0.015 0.000 1.154 117 Y CA 1.148 59.210 58.100 -0.065 0.000 1.229 117 Y CB 0.113 38.550 38.460 -0.039 0.000 0.980 117 Y HN 0.516 nan 8.280 nan 0.000 0.540 118 Q N -0.208 119.660 119.800 0.113 0.000 2.364 118 Q HA -0.140 4.198 4.340 -0.004 0.000 0.207 118 Q C 0.553 176.590 176.000 0.062 0.000 0.970 118 Q CA 1.362 57.213 55.803 0.080 0.000 0.888 118 Q CB -0.382 28.388 28.738 0.054 0.000 0.951 118 Q HN 0.391 nan 8.270 nan 0.000 0.469 119 N N 0.283 119.006 118.700 0.039 0.000 2.280 119 N HA 0.128 4.866 4.740 -0.004 0.000 0.192 119 N C -0.456 175.104 175.510 0.084 0.000 1.109 119 N CA 0.044 53.121 53.050 0.045 0.000 0.855 119 N CB 0.945 39.441 38.487 0.015 0.000 0.974 119 N HN -0.000 nan 8.380 nan 0.000 0.482 120 V N 1.658 121.632 119.914 0.100 0.000 2.498 120 V HA 0.051 4.169 4.120 -0.004 0.000 0.279 120 V C 0.470 176.682 176.094 0.198 0.000 1.048 120 V CA -1.097 61.316 62.300 0.189 0.000 0.967 120 V CB 1.373 33.319 31.823 0.205 0.000 0.988 120 V HN 0.101 nan 8.190 nan 0.000 0.473 121 D N 6.631 127.168 120.400 0.228 0.000 2.520 121 D HA 0.005 4.642 4.640 -0.004 0.000 0.243 121 D C -1.562 174.829 176.300 0.152 0.000 1.160 121 D CA -1.154 52.953 54.000 0.179 0.000 0.877 121 D CB 1.692 42.612 40.800 0.200 0.000 1.150 121 D HN 0.258 nan 8.370 nan 0.000 0.494 122 P HA -0.108 nan 4.420 nan 0.000 0.221 122 P C 0.975 178.319 177.300 0.074 0.000 1.145 122 P CA 0.983 64.141 63.100 0.096 0.000 0.795 122 P CB 0.123 31.866 31.700 0.072 0.000 0.775 123 S N -3.140 112.599 115.700 0.065 0.000 2.593 123 S HA 0.155 4.623 4.470 -0.004 0.000 0.217 123 S C 1.291 175.898 174.600 0.012 0.000 0.966 123 S CA 0.328 58.550 58.200 0.037 0.000 0.914 123 S CB -0.564 62.658 63.200 0.036 0.000 0.776 123 S HN 0.036 nan 8.310 nan 0.000 0.523 124 M N 1.529 121.141 119.600 0.020 0.000 2.414 124 M HA 0.159 4.637 4.480 -0.004 0.000 0.393 124 M C 1.475 177.748 176.300 -0.046 0.000 1.055 124 M CA 0.238 55.486 55.300 -0.086 0.000 0.937 124 M CB 0.749 33.265 32.600 -0.139 0.000 1.631 124 M HN 0.431 nan 8.290 nan 0.000 0.567 125 T N -2.961 111.658 114.554 0.109 0.000 2.833 125 T HA -0.075 4.273 4.350 -0.004 0.000 0.269 125 T C 1.730 176.582 174.700 0.253 0.000 1.054 125 T CA 1.877 64.147 62.100 0.283 0.000 1.135 125 T CB -0.363 68.670 68.868 0.275 0.000 0.869 125 T HN 0.244 nan 8.240 nan 0.000 0.466 126 S N 1.901 117.649 115.700 0.081 0.000 2.507 126 S HA 0.000 4.468 4.470 -0.004 0.000 0.235 126 S C 1.879 176.467 174.600 -0.019 0.000 0.988 126 S CA 0.254 58.481 58.200 0.045 0.000 0.944 126 S CB -0.499 62.698 63.200 -0.005 0.000 0.762 126 S HN 0.546 nan 8.310 nan 0.000 0.526 127 N N 0.917 119.513 118.700 -0.173 0.000 2.430 127 N HA -0.038 4.700 4.740 -0.004 0.000 0.186 127 N C 0.351 175.696 175.510 -0.276 0.000 1.032 127 N CA 0.967 53.804 53.050 -0.355 0.000 0.893 127 N CB -0.190 37.722 38.487 -0.958 0.000 0.957 127 N HN 0.421 nan 8.380 nan 0.000 0.442 128 F N 0.715 120.728 119.950 0.105 0.000 2.641 128 F HA 0.209 4.733 4.527 -0.004 0.000 0.302 128 F C 0.268 176.166 175.800 0.164 0.000 1.098 128 F CA -0.791 57.315 58.000 0.177 0.000 1.318 128 F CB 0.117 39.201 39.000 0.141 0.000 1.035 128 F HN -0.303 nan 8.300 nan 0.000 0.551 129 D N 1.344 121.871 120.400 0.211 0.000 2.425 129 D HA 0.074 4.712 4.640 -0.004 0.000 0.247 129 D C 0.596 176.927 176.300 0.051 0.000 1.147 129 D CA 0.349 54.416 54.000 0.111 0.000 0.879 129 D CB 0.935 41.742 40.800 0.012 0.000 1.179 129 D HN 0.076 nan 8.370 nan 0.000 0.456 130 I N 2.482 123.077 120.570 0.041 0.000 2.618 130 I HA -0.090 4.078 4.170 -0.004 0.000 0.284 130 I C 0.628 176.663 176.117 -0.137 0.000 1.146 130 I CA 0.172 61.466 61.300 -0.010 0.000 1.425 130 I CB 0.419 38.431 38.000 0.019 0.000 1.383 130 I HN 0.107 nan 8.210 nan 0.000 0.562 131 D N 6.530 126.808 120.400 -0.205 0.000 2.455 131 D HA 0.018 4.656 4.640 -0.004 0.000 0.234 131 D C 1.259 177.386 176.300 -0.290 0.000 1.224 131 D CA 0.094 53.867 54.000 -0.379 0.000 0.999 131 D CB 0.488 40.915 40.800 -0.622 0.000 1.072 131 D HN 0.578 nan 8.370 nan 0.000 0.514 132 T N 0.294 114.655 114.554 -0.321 0.000 2.788 132 T HA -0.191 4.157 4.350 -0.004 0.000 0.268 132 T C 0.742 175.376 174.700 -0.110 0.000 1.044 132 T CA 0.906 62.842 62.100 -0.273 0.000 1.139 132 T CB -0.115 68.484 68.868 -0.447 0.000 0.867 132 T HN 0.357 nan 8.240 nan 0.000 0.454 133 Y N 3.207 123.414 120.300 -0.155 0.000 2.821 133 Y HA 0.566 5.115 4.550 -0.001 0.000 0.331 133 Y C 0.679 176.516 175.900 -0.104 0.000 1.251 133 Y CA -1.849 56.180 58.100 -0.118 0.000 1.494 133 Y CB -0.729 37.672 38.460 -0.099 0.000 1.493 133 Y HN 0.169 nan 8.280 nan 0.000 0.496 134 S N 1.836 117.563 115.700 0.045 0.000 2.625 134 S HA 0.915 5.383 4.470 -0.004 0.000 0.271 134 S C -0.967 173.584 174.600 -0.080 0.000 1.161 134 S CA -1.377 56.844 58.200 0.036 0.000 0.820 134 S CB 2.754 65.958 63.200 0.007 0.000 1.137 134 S HN 0.549 nan 8.310 nan 0.000 0.470 135 R N -0.053 120.390 120.500 -0.094 0.000 2.628 135 R HA 0.622 4.960 4.340 -0.004 0.000 0.288 135 R C -1.727 174.512 176.300 -0.101 0.000 0.980 135 R CA -0.848 55.179 56.100 -0.122 0.000 0.891 135 R CB 0.465 30.741 30.300 -0.039 0.000 1.188 135 R HN 0.595 nan 8.270 nan 0.000 0.450 136 Y N 1.205 121.550 120.300 0.075 0.000 2.379 136 Y HA 0.186 4.733 4.550 -0.004 0.000 0.337 136 Y C 1.110 177.060 175.900 0.084 0.000 1.238 136 Y CA -0.529 57.623 58.100 0.087 0.000 1.405 136 Y CB 1.311 39.819 38.460 0.079 0.000 1.310 136 Y HN 0.474 nan 8.280 nan 0.000 0.569 137 V N -0.489 119.598 119.914 0.289 0.000 2.656 137 V HA 0.597 4.715 4.120 -0.004 0.000 0.312 137 V C 0.670 176.864 176.094 0.167 0.000 1.181 137 V CA -0.162 62.261 62.300 0.205 0.000 1.250 137 V CB 0.232 32.191 31.823 0.228 0.000 1.468 137 V HN 1.113 nan 8.190 nan 0.000 0.651 138 G N -0.052 108.832 108.800 0.139 0.000 2.195 138 G HA2 -0.160 3.798 3.960 -0.004 0.000 0.224 138 G HA3 -0.160 3.798 3.960 -0.004 0.000 0.224 138 G C -0.079 174.852 174.900 0.051 0.000 0.990 138 G CA 0.175 45.326 45.100 0.084 0.000 0.639 138 G HN 0.591 nan 8.290 nan 0.000 0.514 139 E N 0.926 121.158 120.200 0.053 0.000 2.288 139 E HA 0.475 4.823 4.350 -0.004 0.000 0.268 139 E C -0.877 175.700 176.600 -0.039 0.000 0.885 139 E CA -0.730 55.675 56.400 0.009 0.000 0.767 139 E CB 1.663 31.368 29.700 0.009 0.000 1.220 139 E HN 0.240 nan 8.360 nan 0.000 0.427 140 D N 0.409 120.770 120.400 -0.063 0.000 2.411 140 D HA 0.077 4.715 4.640 -0.004 0.000 0.251 140 D C -0.137 176.091 176.300 -0.120 0.000 1.201 140 D CA -0.199 53.743 54.000 -0.097 0.000 0.996 140 D CB 0.574 41.348 40.800 -0.043 0.000 1.101 140 D HN 0.322 nan 8.370 nan 0.000 0.504 141 Y N 0.895 120.973 120.300 -0.370 0.000 2.712 141 Y HA -0.065 4.482 4.550 -0.004 0.000 0.333 141 Y C 0.086 175.651 175.900 -0.559 0.000 1.225 141 Y CA 0.753 58.498 58.100 -0.592 0.000 1.499 141 Y CB 0.339 37.980 38.460 -1.366 0.000 1.288 141 Y HN -0.011 nan 8.280 nan 0.000 0.575 142 Q N 5.974 125.478 119.800 -0.493 0.000 2.303 142 Q HA 0.088 4.426 4.340 -0.004 0.000 0.267 142 Q C -0.091 175.712 176.000 -0.330 0.000 1.011 142 Q CA -0.552 55.071 55.803 -0.300 0.000 0.740 142 Q CB 1.133 29.778 28.738 -0.156 0.000 1.250 142 Q HN 0.900 nan 8.270 nan 0.000 0.458 143 Y N 0.658 120.818 120.300 -0.234 0.000 2.193 143 Y HA -0.232 4.316 4.550 -0.003 0.000 0.285 143 Y C 1.017 176.563 175.900 -0.592 0.000 1.166 143 Y CA 1.601 59.391 58.100 -0.517 0.000 1.181 143 Y CB 0.063 38.073 38.460 -0.750 0.000 0.976 143 Y HN 0.572 nan 8.280 nan 0.000 0.520 144 Y N -0.986 119.330 120.300 0.025 0.000 2.625 144 Y HA 0.278 4.826 4.550 -0.003 0.000 0.285 144 Y C 1.091 177.000 175.900 0.014 0.000 1.168 144 Y CA -1.105 56.997 58.100 0.003 0.000 1.250 144 Y CB -0.499 37.972 38.460 0.018 0.000 1.130 144 Y HN -0.200 nan 8.280 nan 0.000 0.526 145 S N 0.451 116.209 115.700 0.098 0.000 2.558 145 S HA -0.066 4.401 4.470 -0.004 0.000 0.287 145 S C 1.548 176.223 174.600 0.127 0.000 1.321 145 S CA -0.344 57.894 58.200 0.064 0.000 1.048 145 S CB 0.318 63.509 63.200 -0.016 0.000 0.844 145 S HN 0.413 nan 8.310 nan 0.000 0.512 146 I N 4.271 124.894 120.570 0.089 0.000 2.700 146 I HA -0.047 4.121 4.170 -0.004 0.000 0.261 146 I C 1.539 177.799 176.117 0.239 0.000 1.219 146 I CA 1.408 62.787 61.300 0.131 0.000 1.463 146 I CB -0.204 37.834 38.000 0.064 0.000 1.092 146 I HN 0.646 nan 8.210 nan 0.000 0.452 147 M N -0.856 118.829 119.600 0.142 0.000 2.495 147 M HA 0.120 4.598 4.480 -0.004 0.000 0.237 147 M C 0.553 176.985 176.300 0.220 0.000 1.131 147 M CA 0.356 55.741 55.300 0.142 0.000 1.032 147 M CB -1.394 31.166 32.600 -0.066 0.000 1.513 147 M HN 0.085 nan 8.290 nan 0.000 0.488 148 H N -0.165 118.996 119.070 0.151 0.000 2.467 148 H HA 0.298 4.852 4.556 -0.004 0.000 0.331 148 H C -1.012 174.422 175.328 0.177 0.000 1.120 148 H CA -0.179 55.993 56.048 0.207 0.000 1.270 148 H CB 1.020 30.867 29.762 0.142 0.000 1.466 148 H HN -0.045 nan 8.280 nan 0.000 0.504 149 Y N 0.606 121.010 120.300 0.173 0.000 2.458 149 Y HA 0.355 4.904 4.550 -0.003 0.000 0.322 149 Y C 1.231 177.161 175.900 0.050 0.000 1.259 149 Y CA -0.589 57.491 58.100 -0.034 0.000 1.302 149 Y CB 0.660 38.937 38.460 -0.305 0.000 1.314 149 Y HN 0.697 nan 8.280 nan 0.000 0.509 150 G N 0.100 108.975 108.800 0.125 0.000 2.557 150 G HA2 0.280 4.238 3.960 -0.004 0.000 0.292 150 G HA3 0.280 4.238 3.960 -0.004 0.000 0.292 150 G C 0.464 175.310 174.900 -0.090 0.000 1.237 150 G CA -0.639 44.466 45.100 0.008 0.000 0.978 150 G HN 0.705 nan 8.290 nan 0.000 0.498 151 K N -1.663 118.570 120.400 -0.278 0.000 2.283 151 K HA -0.027 4.291 4.320 -0.004 0.000 0.202 151 K C 0.724 177.000 176.600 -0.540 0.000 1.048 151 K CA 1.286 57.309 56.287 -0.440 0.000 0.948 151 K CB -0.108 31.998 32.500 -0.657 0.000 0.742 151 K HN 0.446 nan 8.250 nan 0.000 0.458 152 Y N 1.710 121.796 120.300 -0.356 0.000 2.467 152 Y HA 0.289 4.837 4.550 -0.003 0.000 0.250 152 Y C 0.163 175.887 175.900 -0.293 0.000 1.155 152 Y CA -0.906 56.867 58.100 -0.546 0.000 1.249 152 Y CB 0.418 38.012 38.460 -1.442 0.000 1.146 152 Y HN -0.111 nan 8.280 nan 0.000 0.524 153 S N 1.644 117.310 115.700 -0.057 0.000 2.673 153 S HA -0.086 4.382 4.470 -0.004 0.000 0.308 153 S C 0.050 174.591 174.600 -0.099 0.000 1.246 153 S CA 0.295 58.343 58.200 -0.252 0.000 1.077 153 S CB -0.655 62.324 63.200 -0.369 0.000 0.814 153 S HN 0.468 nan 8.310 nan 0.000 0.503 154 F N 0.250 120.351 119.950 0.252 0.000 3.034 154 F HA -0.223 4.302 4.527 -0.004 0.000 0.286 154 F C 1.115 177.058 175.800 0.238 0.000 0.804 154 F CA 0.590 58.727 58.000 0.228 0.000 1.161 154 F CB -2.543 36.585 39.000 0.214 0.000 1.317 154 F HN 0.526 nan 8.300 nan 0.000 0.453 155 S N 1.040 116.924 115.700 0.307 0.000 2.568 155 S HA 0.393 4.861 4.470 -0.004 0.000 0.282 155 S C 1.673 176.401 174.600 0.214 0.000 1.338 155 S CA -0.143 58.188 58.200 0.219 0.000 1.045 155 S CB 0.585 63.861 63.200 0.127 0.000 0.873 155 S HN 0.382 nan 8.310 nan 0.000 0.516 156 I N 1.115 121.779 120.570 0.157 0.000 2.928 156 I HA 0.153 4.321 4.170 -0.004 0.000 0.266 156 I C 0.979 177.159 176.117 0.106 0.000 1.234 156 I CA 0.746 62.122 61.300 0.127 0.000 1.483 156 I CB -0.141 37.918 38.000 0.098 0.000 1.097 156 I HN 0.565 nan 8.210 nan 0.000 0.455 157 Q N 0.935 120.792 119.800 0.094 0.000 3.244 157 Q HA 0.181 4.519 4.340 -0.004 0.000 0.249 157 Q C -1.441 174.578 176.000 0.031 0.000 0.951 157 Q CA -0.665 55.176 55.803 0.064 0.000 0.740 157 Q CB 0.568 29.322 28.738 0.027 0.000 1.334 157 Q HN 0.443 nan 8.270 nan 0.000 0.448 158 W N 2.551 123.793 121.300 -0.098 0.000 2.295 158 W HA 0.235 4.893 4.660 -0.004 0.000 0.335 158 W C 1.367 177.611 176.519 -0.459 0.000 1.351 158 W CA 2.469 59.688 57.345 -0.210 0.000 1.273 158 W CB 0.550 29.935 29.460 -0.126 0.000 1.214 158 W HN 0.860 nan 8.180 nan 0.000 0.563 159 G N 1.966 109.912 108.800 -1.424 0.000 2.217 159 G HA2 -0.311 3.646 3.960 -0.004 0.000 0.246 159 G HA3 -0.311 3.646 3.960 -0.004 0.000 0.246 159 G C 0.203 174.597 174.900 -0.843 0.000 0.990 159 G CA 0.190 44.468 45.100 -1.371 0.000 0.627 159 G HN 0.672 nan 8.290 nan 0.000 0.522 160 V N 0.026 119.631 119.914 -0.515 0.000 3.029 160 V HA 0.428 4.546 4.120 -0.004 0.000 0.230 160 V C 1.083 177.181 176.094 0.007 0.000 1.254 160 V CA 0.735 62.948 62.300 -0.145 0.000 1.276 160 V CB 0.263 32.039 31.823 -0.078 0.000 1.080 160 V HN 0.214 nan 8.190 nan 0.000 0.495 161 L N 2.083 123.313 121.223 0.012 0.000 2.262 161 L HA 0.438 4.776 4.340 -0.004 0.000 0.288 161 L C -0.179 176.770 176.870 0.132 0.000 1.035 161 L CA -0.061 54.818 54.840 0.065 0.000 0.820 161 L CB 1.079 43.161 42.059 0.037 0.000 1.204 161 L HN 0.330 nan 8.230 nan 0.000 0.424 162 E N 0.976 121.225 120.200 0.081 0.000 2.366 162 E HA 0.132 4.480 4.350 -0.004 0.000 0.266 162 E C 0.530 177.083 176.600 -0.079 0.000 1.051 162 E CA -0.028 56.338 56.400 -0.057 0.000 0.884 162 E CB 1.385 30.964 29.700 -0.202 0.000 1.006 162 E HN 0.647 nan 8.360 nan 0.000 0.417 163 T N -1.129 113.357 114.554 -0.113 0.000 2.999 163 T HA 0.232 4.580 4.350 -0.004 0.000 0.247 163 T C 0.723 175.276 174.700 -0.245 0.000 1.012 163 T CA -0.094 61.910 62.100 -0.161 0.000 1.048 163 T CB 0.202 69.035 68.868 -0.058 0.000 1.020 163 T HN 0.268 nan 8.240 nan 0.000 0.478 164 I N 2.648 123.125 120.570 -0.155 0.000 2.382 164 I HA 0.548 4.716 4.170 -0.004 0.000 0.286 164 I C -1.248 174.817 176.117 -0.087 0.000 1.002 164 I CA -1.316 59.929 61.300 -0.091 0.000 1.135 164 I CB 2.232 40.263 38.000 0.052 0.000 1.288 164 I HN -0.093 nan 8.210 nan 0.000 0.448 165 V N 7.672 127.547 119.914 -0.066 0.000 2.407 165 V HA 0.366 4.483 4.120 -0.004 0.000 0.291 165 V C -2.163 173.916 176.094 -0.024 0.000 1.018 165 V CA -1.821 60.436 62.300 -0.073 0.000 0.842 165 V CB 1.538 33.313 31.823 -0.081 0.000 0.996 165 V HN 0.567 nan 8.190 nan 0.000 0.426 166 P HA 0.225 nan 4.420 nan 0.000 0.271 166 P C 0.465 177.733 177.300 -0.054 0.000 1.216 166 P CA -0.068 62.994 63.100 -0.064 0.000 0.776 166 P CB 1.568 33.030 31.700 -0.396 0.000 0.881 167 L N 0.473 121.716 121.223 0.032 0.000 2.446 167 L HA 0.063 4.401 4.340 -0.004 0.000 0.219 167 L C 1.522 178.382 176.870 -0.016 0.000 1.116 167 L CA 0.618 55.457 54.840 -0.001 0.000 0.844 167 L CB -0.353 41.705 42.059 -0.002 0.000 0.970 167 L HN 0.392 nan 8.230 nan 0.000 0.457 168 Q N 0.326 120.121 119.800 -0.007 0.000 2.227 168 Q HA 0.160 4.498 4.340 -0.004 0.000 0.245 168 Q C -0.322 175.622 176.000 -0.093 0.000 0.926 168 Q CA -0.711 55.083 55.803 -0.014 0.000 0.895 168 Q CB 1.139 29.944 28.738 0.112 0.000 1.230 168 Q HN -0.002 nan 8.270 nan 0.000 0.450 169 N N -0.129 118.540 118.700 -0.052 0.000 2.492 169 N HA 0.123 4.861 4.740 -0.004 0.000 0.260 169 N C 0.489 175.959 175.510 -0.068 0.000 1.215 169 N CA 1.561 54.577 53.050 -0.056 0.000 0.923 169 N CB 0.576 39.046 38.487 -0.028 0.000 1.092 169 N HN 0.794 nan 8.380 nan 0.000 0.448 170 G N 2.031 110.790 108.800 -0.069 0.000 2.143 170 G HA2 -0.198 3.759 3.960 -0.004 0.000 0.249 170 G HA3 -0.198 3.759 3.960 -0.004 0.000 0.249 170 G C -0.132 174.738 174.900 -0.050 0.000 0.981 170 G CA 0.036 45.109 45.100 -0.045 0.000 0.665 170 G HN 0.508 nan 8.290 nan 0.000 0.528 171 I N 0.825 121.309 120.570 -0.144 0.000 2.385 171 I HA 0.464 4.632 4.170 -0.004 0.000 0.294 171 I C -0.257 175.794 176.117 -0.110 0.000 0.988 171 I CA -0.880 60.304 61.300 -0.193 0.000 1.265 171 I CB 1.457 39.068 38.000 -0.649 0.000 1.388 171 I HN 0.124 nan 8.210 nan 0.000 0.480 172 D N 6.292 126.724 120.400 0.053 0.000 2.454 172 D HA 0.381 5.019 4.640 -0.004 0.000 0.247 172 D C -0.597 175.751 176.300 0.079 0.000 1.129 172 D CA -0.378 53.626 54.000 0.007 0.000 0.877 172 D CB 0.803 41.597 40.800 -0.009 0.000 1.082 172 D HN 0.314 nan 8.370 nan 0.000 0.537 173 L N 3.639 124.838 121.223 -0.040 0.000 2.418 173 L HA 0.307 4.645 4.340 -0.004 0.000 0.274 173 L C 0.681 177.530 176.870 -0.034 0.000 1.135 173 L CA 0.048 54.874 54.840 -0.024 0.000 0.870 173 L CB 0.474 42.489 42.059 -0.072 0.000 1.154 173 L HN 0.467 nan 8.230 nan 0.000 0.462 174 T N -1.460 113.102 114.554 0.014 0.000 2.916 174 T HA 0.426 4.773 4.350 -0.004 0.000 0.292 174 T C -0.460 174.200 174.700 -0.066 0.000 1.064 174 T CA -1.115 60.945 62.100 -0.068 0.000 1.011 174 T CB 2.296 71.094 68.868 -0.115 0.000 1.152 174 T HN 0.281 nan 8.240 nan 0.000 0.510 175 D N 1.388 121.651 120.400 -0.229 0.000 2.383 175 D HA 0.262 4.900 4.640 -0.004 0.000 0.248 175 D C -1.453 174.675 176.300 -0.287 0.000 1.170 175 D CA -1.774 52.087 54.000 -0.231 0.000 0.977 175 D CB 1.306 41.896 40.800 -0.349 0.000 1.120 175 D HN 0.257 nan 8.370 nan 0.000 0.481 176 P HA -0.140 nan 4.420 nan 0.000 0.218 176 P C 1.212 178.509 177.300 -0.004 0.000 1.148 176 P CA 1.188 64.295 63.100 0.013 0.000 0.822 176 P CB -0.133 31.624 31.700 0.094 0.000 0.784 177 Y N -1.428 118.878 120.300 0.010 0.000 2.483 177 Y HA -0.046 4.502 4.550 -0.004 0.000 0.291 177 Y C 1.315 177.170 175.900 -0.074 0.000 1.143 177 Y CA 0.811 58.884 58.100 -0.046 0.000 1.289 177 Y CB -1.708 36.600 38.460 -0.253 0.000 0.983 177 Y HN -0.075 nan 8.280 nan 0.000 0.556 178 D N 0.155 120.339 120.400 -0.360 0.000 2.349 178 D HA 0.003 4.641 4.640 -0.004 0.000 0.215 178 D C 0.108 176.347 176.300 -0.101 0.000 1.016 178 D CA 0.450 54.332 54.000 -0.197 0.000 0.870 178 D CB 0.139 40.766 40.800 -0.289 0.000 0.917 178 D HN 0.255 nan 8.370 nan 0.000 0.524 179 K N 0.576 120.937 120.400 -0.064 0.000 2.205 179 K HA 0.405 4.723 4.320 -0.004 0.000 0.279 179 K C 0.724 177.319 176.600 -0.009 0.000 1.027 179 K CA -0.318 55.953 56.287 -0.025 0.000 0.932 179 K CB 1.760 34.272 32.500 0.020 0.000 1.032 179 K HN -0.191 nan 8.250 nan 0.000 0.466 180 A N 3.488 126.274 122.820 -0.056 0.000 1.929 180 A HA -0.044 4.273 4.320 -0.004 0.000 0.216 180 A C 0.420 177.785 177.584 -0.365 0.000 1.176 180 A CA 1.205 53.105 52.037 -0.228 0.000 0.628 180 A CB -0.120 18.738 19.000 -0.236 0.000 0.816 180 A HN 0.719 nan 8.150 nan 0.000 0.444 181 H N -2.159 116.984 119.070 0.121 0.000 2.990 181 H HA 0.406 4.960 4.556 -0.004 0.000 0.343 181 H C -0.404 174.966 175.328 0.069 0.000 1.270 181 H CA -0.574 55.553 56.048 0.131 0.000 1.118 181 H CB 0.903 30.717 29.762 0.087 0.000 1.861 181 H HN 0.429 nan 8.280 nan 0.000 0.544 182 M N 0.920 120.627 119.600 0.178 0.000 2.241 182 M HA 0.377 4.855 4.480 -0.004 0.000 0.335 182 M C -0.598 175.745 176.300 0.072 0.000 1.122 182 M CA -0.353 54.995 55.300 0.081 0.000 1.164 182 M CB 0.657 33.265 32.600 0.014 0.000 1.459 182 M HN 0.250 nan 8.290 nan 0.000 0.461 183 L N 1.912 123.159 121.223 0.040 0.000 2.452 183 L HA 0.046 4.383 4.340 -0.004 0.000 0.267 183 L C 1.452 178.322 176.870 0.001 0.000 1.188 183 L CA -0.299 54.559 54.840 0.031 0.000 0.821 183 L CB 0.526 42.602 42.059 0.029 0.000 1.102 183 L HN 0.873 nan 8.230 nan 0.000 0.470 184 Q N 1.163 120.964 119.800 0.001 0.000 2.152 184 Q HA -0.197 4.141 4.340 -0.004 0.000 0.206 184 Q C 1.872 177.861 176.000 -0.017 0.000 0.985 184 Q CA 2.598 58.395 55.803 -0.009 0.000 0.863 184 Q CB -0.272 28.464 28.738 -0.003 0.000 0.904 184 Q HN 0.881 nan 8.270 nan 0.000 0.422 185 T N -2.416 112.128 114.554 -0.017 0.000 2.915 185 T HA -0.089 4.259 4.350 -0.004 0.000 0.269 185 T C 1.231 175.892 174.700 -0.065 0.000 1.071 185 T CA 1.107 63.190 62.100 -0.029 0.000 1.132 185 T CB -0.233 68.620 68.868 -0.025 0.000 0.878 185 T HN 0.191 nan 8.240 nan 0.000 0.479 186 D N 2.021 122.370 120.400 -0.085 0.000 2.097 186 D HA 0.057 4.694 4.640 -0.004 0.000 0.197 186 D C 2.528 178.717 176.300 -0.184 0.000 0.984 186 D CA 1.457 55.356 54.000 -0.167 0.000 0.826 186 D CB -0.606 40.110 40.800 -0.140 0.000 0.973 186 D HN 0.541 nan 8.370 nan 0.000 0.460 187 A N 1.432 124.191 122.820 -0.101 0.000 1.908 187 A HA -0.220 4.098 4.320 -0.004 0.000 0.218 187 A C 1.984 179.541 177.584 -0.045 0.000 1.181 187 A CA 1.530 53.524 52.037 -0.071 0.000 0.627 187 A CB -0.567 18.411 19.000 -0.035 0.000 0.818 187 A HN 0.118 nan 8.150 nan 0.000 0.445 188 N N -0.028 118.655 118.700 -0.028 0.000 2.149 188 N HA -0.181 4.556 4.740 -0.004 0.000 0.188 188 N C 1.872 177.401 175.510 0.033 0.000 1.019 188 N CA 1.690 54.744 53.050 0.007 0.000 0.857 188 N CB -0.481 38.011 38.487 0.009 0.000 0.997 188 N HN 0.690 nan 8.380 nan 0.000 0.426 189 Q N 0.087 119.885 119.800 -0.004 0.000 2.079 189 Q HA 0.014 4.352 4.340 -0.004 0.000 0.200 189 Q C 2.125 178.252 176.000 0.211 0.000 0.974 189 Q CA 0.836 56.686 55.803 0.078 0.000 0.840 189 Q CB -0.050 28.663 28.738 -0.043 0.000 0.898 189 Q HN 0.400 nan 8.270 nan 0.000 0.430 190 I N 1.106 121.699 120.570 0.038 0.000 2.142 190 I HA -0.295 3.873 4.170 -0.004 0.000 0.240 190 I C 1.862 178.142 176.117 0.271 0.000 1.078 190 I CA 0.863 62.296 61.300 0.222 0.000 1.343 190 I CB -0.341 37.663 38.000 0.006 0.000 1.046 190 I HN 0.215 nan 8.210 nan 0.000 0.405 191 N N 1.110 119.894 118.700 0.139 0.000 2.149 191 N HA -0.169 4.569 4.740 -0.004 0.000 0.188 191 N C 1.561 177.171 175.510 0.167 0.000 1.019 191 N CA 1.278 54.410 53.050 0.136 0.000 0.857 191 N CB -0.641 37.890 38.487 0.074 0.000 0.997 191 N HN 0.370 nan 8.380 nan 0.000 0.426 192 N N 1.028 119.822 118.700 0.158 0.000 2.120 192 N HA -0.108 4.630 4.740 -0.004 0.000 0.188 192 N C 1.803 177.406 175.510 0.155 0.000 1.024 192 N CA 0.402 53.536 53.050 0.141 0.000 0.852 192 N CB -0.561 38.004 38.487 0.131 0.000 1.003 192 N HN 0.186 nan 8.380 nan 0.000 0.424 193 L N -0.368 120.994 121.223 0.231 0.000 2.141 193 L HA -0.071 4.267 4.340 -0.004 0.000 0.209 193 L C 0.802 177.689 176.870 0.029 0.000 1.094 193 L CA 1.566 56.494 54.840 0.147 0.000 0.763 193 L CB -0.369 41.835 42.059 0.242 0.000 0.908 193 L HN 0.136 nan 8.230 nan 0.000 0.437 194 Y N -0.879 119.478 120.300 0.095 0.000 2.625 194 Y HA 0.127 4.676 4.550 -0.001 0.000 0.285 194 Y C 2.050 177.981 175.900 0.051 0.000 1.168 194 Y CA 0.314 58.457 58.100 0.071 0.000 1.250 194 Y CB -0.562 37.946 38.460 0.080 0.000 1.130 194 Y HN 0.088 nan 8.280 nan 0.000 0.526 195 T N -0.979 113.653 114.554 0.130 0.000 2.720 195 T HA -0.245 4.103 4.350 -0.004 0.000 0.268 195 T C 1.637 176.375 174.700 0.063 0.000 1.037 195 T CA 2.045 64.198 62.100 0.089 0.000 1.144 195 T CB -0.217 68.689 68.868 0.063 0.000 0.864 195 T HN 0.525 nan 8.240 nan 0.000 0.444 196 N N 0.250 118.970 118.700 0.032 0.000 2.270 196 N HA -0.067 4.671 4.740 -0.004 0.000 0.181 196 N C 1.978 177.509 175.510 0.035 0.000 1.016 196 N CA 0.609 53.670 53.050 0.017 0.000 0.870 196 N CB 0.073 38.551 38.487 -0.015 0.000 0.979 196 N HN 0.308 nan 8.380 nan 0.000 0.431 197 E N 0.235 120.474 120.200 0.065 0.000 2.051 197 E HA -0.016 4.332 4.350 -0.004 0.000 0.189 197 E C 0.988 177.664 176.600 0.127 0.000 0.979 197 E CA 0.695 57.165 56.400 0.117 0.000 0.803 197 E CB -0.008 29.832 29.700 0.233 0.000 0.761 197 E HN 0.463 nan 8.360 nan 0.000 0.451 198 c N -3.162 115.525 118.600 0.146 0.000 3.323 198 c HA 0.622 5.190 4.570 -0.004 0.000 0.324 198 c C 0.751 174.892 174.090 0.086 0.000 1.428 198 c CA -0.652 55.736 56.329 0.098 0.000 1.368 198 c CB 1.487 44.045 42.510 0.080 0.000 1.731 198 c HN 0.276 nan 8.230 nan 0.000 0.455 199 S N 0.937 116.672 115.700 0.058 0.000 3.587 199 S HA -0.079 4.389 4.470 -0.004 0.000 0.337 199 S C 0.294 174.920 174.600 0.044 0.000 1.119 199 S CA 1.005 59.233 58.200 0.048 0.000 0.976 199 S CB -1.568 61.663 63.200 0.053 0.000 0.922 199 S HN 1.535 nan 8.310 nan 0.000 0.503 200 L N 0.000 121.248 121.223 0.042 0.000 2.949 200 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 200 L CA 0.000 54.860 54.840 0.034 0.000 0.813 200 L CB 0.000 42.075 42.059 0.027 0.000 0.961 200 L HN 0.000 nan 8.230 nan 0.000 0.502