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 1iab_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 0.000 177.697 177.584 0.188 0.000 1.274 1 A CA 0.000 52.224 52.037 0.311 0.000 0.836 1 A CB 0.000 19.113 19.000 0.189 0.000 0.831 2 A N -0.432 122.364 122.820 -0.040 0.000 2.354 2 A HA 0.763 5.081 4.320 -0.004 0.000 0.321 2 A C -0.240 177.169 177.584 -0.293 0.000 1.125 2 A CA -0.334 51.418 52.037 -0.475 0.000 0.799 2 A CB 0.649 19.266 19.000 -0.638 0.000 1.293 2 A HN 1.814 nan 8.150 nan 0.000 0.452 3 I N 1.081 121.340 120.570 -0.517 0.000 2.710 3 I HA 0.098 4.266 4.170 -0.004 0.000 0.286 3 I C -0.309 175.723 176.117 -0.142 0.000 1.181 3 I CA -0.042 61.055 61.300 -0.338 0.000 1.430 3 I CB 0.229 37.949 38.000 -0.467 0.000 1.367 3 I HN 0.516 nan 8.210 nan 0.000 0.577 4 L N 7.870 129.066 121.223 -0.045 0.000 2.380 4 L HA 0.449 4.787 4.340 -0.004 0.000 0.273 4 L C 0.510 177.421 176.870 0.068 0.000 1.138 4 L CA 0.062 54.894 54.840 -0.014 0.000 0.832 4 L CB 0.594 42.646 42.059 -0.012 0.000 1.124 4 L HN 0.936 nan 8.230 nan 0.000 0.454 5 G N 2.797 111.639 108.800 0.070 0.000 3.448 5 G HA2 -0.141 3.817 3.960 -0.004 0.000 0.685 5 G HA3 -0.141 3.817 3.960 -0.004 0.000 0.685 5 G C -0.127 174.807 174.900 0.056 0.000 1.151 5 G CA -0.781 44.397 45.100 0.129 0.000 1.023 5 G HN 0.695 nan 8.290 nan 0.000 0.499 6 D N 1.336 121.697 120.400 -0.065 0.000 2.348 6 D HA 0.006 4.643 4.640 -0.004 0.000 0.216 6 D C 2.129 178.316 176.300 -0.188 0.000 0.970 6 D CA 1.098 55.019 54.000 -0.131 0.000 0.889 6 D CB 0.266 40.991 40.800 -0.125 0.000 0.912 6 D HN 0.743 nan 8.370 nan 0.000 0.524 7 E N -0.314 119.734 120.200 -0.254 0.000 2.204 7 E HA -0.172 4.176 4.350 -0.004 0.000 0.195 7 E C 1.060 177.351 176.600 -0.516 0.000 0.990 7 E CA 0.790 56.938 56.400 -0.420 0.000 0.821 7 E CB -0.315 29.037 29.700 -0.581 0.000 0.750 7 E HN 0.465 nan 8.360 nan 0.000 0.477 8 Y N 0.190 120.372 120.300 -0.198 0.000 2.490 8 Y HA 0.158 4.704 4.550 -0.006 0.000 0.281 8 Y C 0.463 176.201 175.900 -0.270 0.000 1.174 8 Y CA -0.048 57.916 58.100 -0.226 0.000 1.295 8 Y CB -0.050 38.307 38.460 -0.171 0.000 1.062 8 Y HN -0.077 nan 8.280 nan 0.000 0.522 9 L N -1.029 120.086 121.223 -0.181 0.000 2.379 9 L HA 0.205 4.542 4.340 -0.004 0.000 0.269 9 L C -0.610 176.184 176.870 -0.127 0.000 1.084 9 L CA -0.796 53.952 54.840 -0.154 0.000 0.802 9 L CB 0.697 42.517 42.059 -0.399 0.000 1.175 9 L HN 0.153 nan 8.230 nan 0.000 0.448 10 W N 1.283 122.723 121.300 0.233 0.000 2.419 10 W HA 0.177 4.835 4.660 -0.003 0.000 0.312 10 W C 0.802 177.425 176.519 0.173 0.000 1.323 10 W CA 0.050 57.504 57.345 0.182 0.000 1.293 10 W CB 0.555 30.109 29.460 0.158 0.000 1.324 10 W HN 0.398 nan 8.180 nan 0.000 0.512 11 S N 2.431 118.252 115.700 0.202 0.000 2.626 11 S HA 0.256 4.723 4.470 -0.004 0.000 0.303 11 S C 1.240 175.941 174.600 0.168 0.000 1.256 11 S CA 1.569 59.849 58.200 0.133 0.000 1.069 11 S CB -0.061 63.179 63.200 0.067 0.000 0.807 11 S HN 1.038 nan 8.310 nan 0.000 0.500 12 G N 2.979 111.868 108.800 0.148 0.000 2.184 12 G HA2 -0.178 3.780 3.960 -0.004 0.000 0.264 12 G HA3 -0.178 3.780 3.960 -0.004 0.000 0.264 12 G C 1.022 176.004 174.900 0.138 0.000 0.975 12 G CA 0.426 45.598 45.100 0.120 0.000 0.642 12 G HN 2.019 nan 8.290 nan 0.000 0.536 13 G N -2.217 106.729 108.800 0.243 0.000 2.168 13 G HA2 -0.006 3.951 3.960 -0.004 0.000 0.257 13 G HA3 -0.006 3.951 3.960 -0.004 0.000 0.257 13 G C 0.341 175.200 174.900 -0.068 0.000 0.997 13 G CA 0.782 45.933 45.100 0.085 0.000 0.708 13 G HN 1.686 nan 8.290 nan 0.000 0.520 14 V N 1.257 121.188 119.914 0.029 0.000 2.394 14 V HA 0.600 4.718 4.120 -0.004 0.000 0.282 14 V C 0.624 176.674 176.094 -0.074 0.000 1.031 14 V CA -0.510 61.755 62.300 -0.057 0.000 0.881 14 V CB 1.683 33.515 31.823 0.015 0.000 0.982 14 V HN 0.289 nan 8.190 nan 0.000 0.451 15 I N 7.112 127.486 120.570 -0.327 0.000 2.437 15 I HA 0.348 4.516 4.170 -0.004 0.000 0.279 15 I C -2.556 173.463 176.117 -0.163 0.000 1.028 15 I CA -1.973 59.033 61.300 -0.490 0.000 1.142 15 I CB 1.998 39.421 38.000 -0.962 0.000 1.266 15 I HN 0.426 nan 8.210 nan 0.000 0.461 16 P HA 0.161 nan 4.420 nan 0.000 0.271 16 P C -1.378 175.962 177.300 0.067 0.000 1.216 16 P CA 0.166 63.261 63.100 -0.007 0.000 0.776 16 P CB 0.334 32.050 31.700 0.026 0.000 0.881 17 Y N -1.112 119.165 120.300 -0.039 0.000 2.553 17 Y HA 0.817 5.364 4.550 -0.004 0.000 0.347 17 Y C -0.621 175.182 175.900 -0.163 0.000 1.019 17 Y CA -1.139 56.921 58.100 -0.066 0.000 1.032 17 Y CB 0.915 39.273 38.460 -0.169 0.000 1.284 17 Y HN 0.439 nan 8.280 nan 0.000 0.466 18 T N -0.685 113.879 114.554 0.018 0.000 2.930 18 T HA 0.706 5.054 4.350 -0.004 0.000 0.290 18 T C -1.398 173.308 174.700 0.010 0.000 1.052 18 T CA -0.686 61.383 62.100 -0.051 0.000 1.017 18 T CB 1.588 70.484 68.868 0.046 0.000 1.137 18 T HN 0.431 nan 8.240 nan 0.000 0.511 19 F N 0.970 121.041 119.950 0.203 0.000 2.411 19 F HA 0.654 5.178 4.527 -0.004 0.000 0.352 19 F C 0.548 176.427 175.800 0.131 0.000 1.123 19 F CA -1.299 56.798 58.000 0.162 0.000 1.044 19 F CB 1.408 40.484 39.000 0.127 0.000 1.135 19 F HN 0.899 nan 8.300 nan 0.000 0.461 20 A N 2.592 125.617 122.820 0.343 0.000 2.444 20 A HA 0.550 4.868 4.320 -0.004 0.000 0.332 20 A C 0.881 178.590 177.584 0.208 0.000 1.430 20 A CA -0.043 52.134 52.037 0.233 0.000 0.975 20 A CB -0.539 18.577 19.000 0.192 0.000 1.147 20 A HN 1.421 nan 8.150 nan 0.000 0.524 21 G N 1.542 110.431 108.800 0.148 0.000 2.295 21 G HA2 -0.135 3.822 3.960 -0.004 0.000 0.287 21 G HA3 -0.135 3.822 3.960 -0.004 0.000 0.287 21 G C 0.015 174.953 174.900 0.063 0.000 1.055 21 G CA 0.313 45.471 45.100 0.096 0.000 0.922 21 G HN 1.220 nan 8.290 nan 0.000 0.503 22 V N 1.132 121.063 119.914 0.027 0.000 2.439 22 V HA 0.619 4.737 4.120 -0.004 0.000 0.282 22 V C 1.242 177.247 176.094 -0.149 0.000 1.039 22 V CA -0.127 62.122 62.300 -0.086 0.000 0.913 22 V CB 1.530 33.232 31.823 -0.201 0.000 0.983 22 V HN 0.999 nan 8.190 nan 0.000 0.460 23 S N 3.915 119.533 115.700 -0.136 0.000 2.580 23 S HA 0.168 4.636 4.470 -0.004 0.000 0.266 23 S C 1.516 176.004 174.600 -0.186 0.000 1.354 23 S CA 0.159 58.280 58.200 -0.131 0.000 1.008 23 S CB 1.055 64.190 63.200 -0.108 0.000 0.898 23 S HN 1.036 nan 8.310 nan 0.000 0.555 24 G N 0.844 109.559 108.800 -0.142 0.000 2.418 24 G HA2 0.021 3.978 3.960 -0.004 0.000 0.217 24 G HA3 0.021 3.978 3.960 -0.004 0.000 0.217 24 G C 1.547 176.357 174.900 -0.150 0.000 1.158 24 G CA 0.676 45.689 45.100 -0.145 0.000 0.771 24 G HN 1.133 nan 8.290 nan 0.000 0.545 25 A N 0.870 123.614 122.820 -0.127 0.000 1.969 25 A HA 0.007 4.325 4.320 -0.004 0.000 0.218 25 A C 2.066 179.558 177.584 -0.153 0.000 1.169 25 A CA 1.990 53.955 52.037 -0.120 0.000 0.635 25 A CB -0.276 18.663 19.000 -0.100 0.000 0.810 25 A HN 0.260 nan 8.150 nan 0.000 0.445 26 D N -0.363 119.927 120.400 -0.183 0.000 2.144 26 D HA -0.112 4.526 4.640 -0.004 0.000 0.200 26 D C 2.162 178.298 176.300 -0.273 0.000 0.978 26 D CA 1.170 55.042 54.000 -0.213 0.000 0.833 26 D CB -0.356 40.319 40.800 -0.208 0.000 0.961 26 D HN 0.588 nan 8.370 nan 0.000 0.470 27 Q N 0.185 119.756 119.800 -0.382 0.000 2.124 27 Q HA -0.076 4.261 4.340 -0.004 0.000 0.202 27 Q C 2.168 178.025 176.000 -0.238 0.000 0.977 27 Q CA 1.247 56.727 55.803 -0.538 0.000 0.850 27 Q CB 0.044 28.368 28.738 -0.690 0.000 0.901 27 Q HN 0.182 nan 8.270 nan 0.000 0.429 28 S N 0.973 116.575 115.700 -0.163 0.000 2.383 28 S HA -0.127 4.341 4.470 -0.004 0.000 0.227 28 S C 2.100 176.657 174.600 -0.071 0.000 1.026 28 S CA 0.934 59.082 58.200 -0.088 0.000 0.981 28 S CB -0.251 62.906 63.200 -0.073 0.000 0.818 28 S HN 0.468 nan 8.310 nan 0.000 0.472 29 A N 1.691 124.455 122.820 -0.093 0.000 1.902 29 A HA 0.013 4.331 4.320 -0.004 0.000 0.217 29 A C 2.123 179.675 177.584 -0.055 0.000 1.181 29 A CA 1.143 53.140 52.037 -0.065 0.000 0.623 29 A CB -0.711 18.228 19.000 -0.103 0.000 0.818 29 A HN 0.465 nan 8.150 nan 0.000 0.443 30 I N -0.407 120.108 120.570 -0.093 0.000 2.252 30 I HA -0.238 3.930 4.170 -0.004 0.000 0.245 30 I C 2.309 178.349 176.117 -0.129 0.000 1.102 30 I CA 0.979 62.219 61.300 -0.101 0.000 1.385 30 I CB -0.290 37.685 38.000 -0.041 0.000 1.064 30 I HN 0.282 nan 8.210 nan 0.000 0.414 31 L N -0.222 120.959 121.223 -0.070 0.000 2.079 31 L HA -0.236 4.101 4.340 -0.004 0.000 0.210 31 L C 2.684 179.518 176.870 -0.060 0.000 1.081 31 L CA 1.495 56.287 54.840 -0.080 0.000 0.752 31 L CB -0.616 41.446 42.059 0.005 0.000 0.896 31 L HN 0.230 nan 8.230 nan 0.000 0.433 32 S N -0.114 115.580 115.700 -0.010 0.000 2.423 32 S HA -0.100 4.367 4.470 -0.004 0.000 0.231 32 S C 1.989 176.667 174.600 0.130 0.000 1.014 32 S CA 1.174 59.407 58.200 0.056 0.000 0.965 32 S CB -0.321 62.916 63.200 0.061 0.000 0.785 32 S HN 0.513 nan 8.310 nan 0.000 0.495 33 G N 1.122 109.935 108.800 0.022 0.000 2.394 33 G HA2 -0.103 3.855 3.960 -0.004 0.000 0.215 33 G HA3 -0.103 3.855 3.960 -0.004 0.000 0.215 33 G C 1.460 176.252 174.900 -0.181 0.000 1.165 33 G CA 0.694 45.705 45.100 -0.148 0.000 0.784 33 G HN 0.517 nan 8.290 nan 0.000 0.535 34 M N 0.054 119.485 119.600 -0.282 0.000 2.149 34 M HA -0.121 4.357 4.480 -0.004 0.000 0.261 34 M C 2.643 178.912 176.300 -0.051 0.000 1.064 34 M CA 1.650 56.722 55.300 -0.380 0.000 1.102 34 M CB -0.249 31.975 32.600 -0.626 0.000 1.369 34 M HN 0.343 nan 8.290 nan 0.000 0.408 35 Q N 0.532 120.327 119.800 -0.009 0.000 2.084 35 Q HA -0.260 4.077 4.340 -0.004 0.000 0.202 35 Q C 1.858 177.904 176.000 0.076 0.000 0.978 35 Q CA 1.891 57.726 55.803 0.054 0.000 0.844 35 Q CB -0.069 28.700 28.738 0.052 0.000 0.898 35 Q HN 0.564 nan 8.270 nan 0.000 0.426 36 E N 0.102 120.364 120.200 0.104 0.000 2.085 36 E HA -0.213 4.134 4.350 -0.004 0.000 0.194 36 E C 2.054 178.698 176.600 0.074 0.000 0.994 36 E CA 1.200 57.671 56.400 0.119 0.000 0.801 36 E CB -0.142 29.686 29.700 0.214 0.000 0.743 36 E HN 0.432 nan 8.360 nan 0.000 0.453 37 L N 0.540 121.804 121.223 0.068 0.000 2.083 37 L HA -0.179 4.158 4.340 -0.004 0.000 0.209 37 L C 2.398 179.316 176.870 0.081 0.000 1.083 37 L CA 1.413 56.303 54.840 0.084 0.000 0.752 37 L CB -0.236 41.929 42.059 0.178 0.000 0.899 37 L HN 0.200 nan 8.230 nan 0.000 0.433 38 E N -0.479 119.786 120.200 0.108 0.000 2.216 38 E HA -0.173 4.175 4.350 -0.004 0.000 0.192 38 E C 1.971 178.596 176.600 0.041 0.000 0.988 38 E CA 0.580 57.025 56.400 0.075 0.000 0.834 38 E CB 0.111 29.875 29.700 0.107 0.000 0.772 38 E HN 0.514 nan 8.360 nan 0.000 0.479 39 E N 0.742 120.968 120.200 0.043 0.000 2.150 39 E HA -0.122 4.225 4.350 -0.004 0.000 0.193 39 E C 1.594 178.202 176.600 0.013 0.000 0.985 39 E CA 0.870 57.285 56.400 0.026 0.000 0.814 39 E CB 0.184 29.899 29.700 0.026 0.000 0.752 39 E HN 0.079 nan 8.360 nan 0.000 0.466 40 K N -0.101 120.306 120.400 0.013 0.000 2.354 40 K HA 0.054 4.372 4.320 -0.004 0.000 0.194 40 K C 0.758 177.356 176.600 -0.005 0.000 1.045 40 K CA 0.600 56.887 56.287 0.001 0.000 1.026 40 K CB 1.017 33.515 32.500 -0.003 0.000 0.866 40 K HN 0.080 nan 8.250 nan 0.000 0.530 41 T N -2.919 111.630 114.554 -0.009 0.000 2.864 41 T HA 0.153 4.500 4.350 -0.004 0.000 0.289 41 T C 1.106 175.786 174.700 -0.033 0.000 1.082 41 T CA -0.913 61.172 62.100 -0.025 0.000 1.009 41 T CB 1.240 70.075 68.868 -0.055 0.000 1.234 41 T HN 0.207 nan 8.240 nan 0.000 0.526 42 c N 0.620 119.194 118.600 -0.044 0.000 2.576 42 c HA 0.463 5.031 4.570 -0.004 0.000 0.267 42 c C 0.954 174.974 174.090 -0.116 0.000 1.364 42 c CA -0.944 55.357 56.329 -0.047 0.000 1.723 42 c CB -1.810 40.699 42.510 -0.003 0.000 1.778 42 c HN 0.674 nan 8.230 nan 0.000 0.572 43 I N 2.771 123.222 120.570 -0.199 0.000 2.588 43 I HA 0.291 4.459 4.170 -0.004 0.000 0.283 43 I C 0.251 176.189 176.117 -0.298 0.000 1.119 43 I CA 0.897 61.989 61.300 -0.346 0.000 1.419 43 I CB 0.124 37.845 38.000 -0.466 0.000 1.394 43 I HN 0.375 nan 8.210 nan 0.000 0.562 44 R N 6.048 126.334 120.500 -0.357 0.000 2.534 44 R HA 0.485 4.823 4.340 -0.004 0.000 0.301 44 R C -1.248 174.821 176.300 -0.385 0.000 0.961 44 R CA -0.744 55.215 56.100 -0.235 0.000 0.871 44 R CB 1.626 31.871 30.300 -0.092 0.000 1.170 44 R HN 0.252 nan 8.270 nan 0.000 0.446 45 F N 2.096 122.046 119.950 0.000 0.000 2.415 45 F HA 0.414 4.939 4.527 -0.003 0.000 0.348 45 F C 0.657 176.571 175.800 0.190 0.000 1.119 45 F CA -0.847 57.203 58.000 0.083 0.000 1.069 45 F CB 1.707 40.719 39.000 0.020 0.000 1.124 45 F HN 0.145 nan 8.300 nan 0.000 0.472 46 V N 1.578 121.634 119.914 0.237 0.000 2.735 46 V HA 0.678 4.796 4.120 -0.004 0.000 0.310 46 V C -2.945 172.916 176.094 -0.389 0.000 1.061 46 V CA -3.289 59.019 62.300 0.013 0.000 0.913 46 V CB 1.916 33.723 31.823 -0.026 0.000 1.005 46 V HN 0.384 nan 8.190 nan 0.000 0.428 47 P HA 0.107 nan 4.420 nan 0.000 0.262 47 P C -0.248 176.774 177.300 -0.463 0.000 1.199 47 P CA 0.112 62.761 63.100 -0.752 0.000 0.763 47 P CB 0.248 31.717 31.700 -0.385 0.000 0.790 48 R N 3.272 123.478 120.500 -0.490 0.000 2.538 48 R HA 0.035 4.373 4.340 -0.004 0.000 0.282 48 R C 0.804 176.935 176.300 -0.282 0.000 1.009 48 R CA 1.121 57.009 56.100 -0.353 0.000 1.063 48 R CB 0.180 30.185 30.300 -0.493 0.000 0.945 48 R HN 0.578 nan 8.270 nan 0.000 0.414 49 T N -0.829 113.604 114.554 -0.202 0.000 3.397 49 T HA -0.014 4.334 4.350 -0.004 0.000 0.233 49 T C 1.415 176.036 174.700 -0.133 0.000 0.969 49 T CA 0.683 62.694 62.100 -0.149 0.000 1.316 49 T CB -0.114 68.695 68.868 -0.098 0.000 1.175 49 T HN 0.596 nan 8.240 nan 0.000 0.381 50 T N -0.667 113.832 114.554 -0.091 0.000 2.985 50 T HA 0.345 4.693 4.350 -0.004 0.000 0.254 50 T C 0.219 174.903 174.700 -0.026 0.000 1.021 50 T CA -0.305 61.762 62.100 -0.054 0.000 0.957 50 T CB -0.129 68.722 68.868 -0.028 0.000 1.047 50 T HN 0.326 nan 8.240 nan 0.000 0.511 51 E N 2.419 122.605 120.200 -0.024 0.000 2.392 51 E HA 0.300 4.648 4.350 -0.004 0.000 0.264 51 E C 1.146 177.835 176.600 0.148 0.000 1.024 51 E CA 0.190 56.628 56.400 0.063 0.000 0.903 51 E CB 0.972 30.733 29.700 0.101 0.000 0.963 51 E HN 0.385 nan 8.360 nan 0.000 0.432 52 S N 1.417 117.219 115.700 0.171 0.000 2.388 52 S HA -0.035 4.432 4.470 -0.004 0.000 0.223 52 S C 0.270 175.051 174.600 0.302 0.000 1.034 52 S CA 0.307 58.635 58.200 0.212 0.000 0.963 52 S CB 0.079 63.340 63.200 0.103 0.000 0.827 52 S HN 0.407 nan 8.310 nan 0.000 0.481 53 D N 1.949 122.505 120.400 0.261 0.000 2.280 53 D HA 0.557 5.194 4.640 -0.004 0.000 0.243 53 D C -0.453 176.192 176.300 0.575 0.000 1.129 53 D CA -0.132 54.029 54.000 0.268 0.000 0.848 53 D CB 0.773 41.634 40.800 0.101 0.000 1.107 53 D HN 0.591 nan 8.370 nan 0.000 0.471 54 Y N -1.649 118.874 120.300 0.371 0.000 2.725 54 Y HA 0.560 5.108 4.550 -0.004 0.000 0.333 54 Y C -1.556 174.521 175.900 0.295 0.000 1.242 54 Y CA -1.406 56.884 58.100 0.316 0.000 1.059 54 Y CB 0.652 39.197 38.460 0.141 0.000 1.306 54 Y HN 0.020 nan 8.280 nan 0.000 0.454 55 V N 2.057 122.167 119.914 0.327 0.000 2.370 55 V HA 0.281 4.398 4.120 -0.004 0.000 0.279 55 V C -0.413 175.860 176.094 0.298 0.000 1.029 55 V CA -0.540 61.897 62.300 0.227 0.000 0.870 55 V CB 1.163 33.055 31.823 0.115 0.000 0.984 55 V HN 0.771 nan 8.190 nan 0.000 0.451 56 E N 5.803 126.140 120.200 0.228 0.000 2.081 56 E HA 0.432 4.779 4.350 -0.004 0.000 0.281 56 E C -0.985 175.776 176.600 0.268 0.000 0.986 56 E CA -0.523 56.031 56.400 0.258 0.000 0.796 56 E CB 0.885 30.704 29.700 0.199 0.000 1.085 56 E HN 0.632 nan 8.360 nan 0.000 0.398 57 I N 6.287 127.017 120.570 0.266 0.000 2.331 57 I HA 0.319 4.487 4.170 -0.004 0.000 0.292 57 I C -0.489 175.865 176.117 0.395 0.000 0.998 57 I CA -0.683 60.780 61.300 0.272 0.000 1.267 57 I CB 0.427 38.555 38.000 0.212 0.000 1.386 57 I HN 0.428 nan 8.210 nan 0.000 0.476 58 F N 2.560 122.534 119.950 0.041 0.000 2.631 58 F HA 0.562 5.086 4.527 -0.004 0.000 0.308 58 F C 0.275 176.058 175.800 -0.028 0.000 1.097 58 F CA -1.012 57.009 58.000 0.036 0.000 0.952 58 F CB 1.241 40.268 39.000 0.045 0.000 1.307 58 F HN 0.351 nan 8.300 nan 0.000 0.450 59 T N -3.066 111.407 114.554 -0.135 0.000 3.040 59 T HA 0.139 4.487 4.350 -0.004 0.000 0.266 59 T C 0.845 175.455 174.700 -0.149 0.000 1.005 59 T CA 0.577 62.540 62.100 -0.229 0.000 0.906 59 T CB -0.484 68.308 68.868 -0.128 0.000 1.082 59 T HN 0.746 nan 8.240 nan 0.000 0.531 60 S N 0.172 115.879 115.700 0.011 0.000 2.577 60 S HA 0.499 4.966 4.470 -0.004 0.000 0.219 60 S C 1.269 175.976 174.600 0.178 0.000 0.962 60 S CA -0.224 58.051 58.200 0.124 0.000 0.921 60 S CB -0.040 63.290 63.200 0.216 0.000 0.789 60 S HN 0.607 nan 8.310 nan 0.000 0.497 61 G N 1.271 110.110 108.800 0.064 0.000 2.546 61 G HA2 0.500 4.458 3.960 -0.004 0.000 0.239 61 G HA3 0.500 4.458 3.960 -0.004 0.000 0.239 61 G C -0.652 174.322 174.900 0.124 0.000 1.476 61 G CA -0.304 44.933 45.100 0.228 0.000 1.064 61 G HN 0.483 nan 8.290 nan 0.000 0.561 62 S N -1.108 114.721 115.700 0.216 0.000 2.733 62 S HA 0.606 5.073 4.470 -0.004 0.000 0.294 62 S C -0.019 174.724 174.600 0.238 0.000 1.149 62 S CA 0.808 59.108 58.200 0.167 0.000 1.034 62 S CB 0.381 63.678 63.200 0.161 0.000 1.015 62 S HN 2.445 nan 8.310 nan 0.000 0.486 63 G N 2.628 111.507 108.800 0.131 0.000 2.795 63 G HA2 -0.145 3.813 3.960 -0.004 0.000 0.664 63 G HA3 -0.145 3.813 3.960 -0.004 0.000 0.664 63 G C -0.410 174.567 174.900 0.128 0.000 1.381 63 G CA -0.440 44.763 45.100 0.171 0.000 0.853 63 G HN 1.433 nan 8.290 nan 0.000 0.545 64 c N 1.659 120.348 118.600 0.149 0.000 2.281 64 c HA 0.946 5.513 4.570 -0.004 0.000 0.325 64 c C 0.197 174.429 174.090 0.237 0.000 1.282 64 c CA -0.273 56.087 56.329 0.053 0.000 1.640 64 c CB -0.680 41.886 42.510 0.093 0.000 2.288 64 c HN 1.113 nan 8.230 nan 0.000 0.507 65 W N 1.058 122.420 121.300 0.103 0.000 3.153 65 W HA 0.713 5.370 4.660 -0.005 0.000 0.316 65 W C -1.278 175.273 176.519 0.052 0.000 1.255 65 W CA -0.594 56.815 57.345 0.107 0.000 1.192 65 W CB 1.051 30.530 29.460 0.031 0.000 1.400 65 W HN 0.572 nan 8.180 nan 0.000 0.568 66 S N 0.331 116.213 115.700 0.305 0.000 2.570 66 S HA 0.665 5.132 4.470 -0.004 0.000 0.270 66 S C -1.563 173.050 174.600 0.021 0.000 1.149 66 S CA -0.381 57.919 58.200 0.167 0.000 0.837 66 S CB 1.149 64.484 63.200 0.224 0.000 1.124 66 S HN 0.321 nan 8.310 nan 0.000 0.465 67 Y N 0.970 121.457 120.300 0.312 0.000 2.357 67 Y HA 0.381 4.928 4.550 -0.004 0.000 0.340 67 Y C 0.615 176.602 175.900 0.146 0.000 1.260 67 Y CA -0.451 57.762 58.100 0.189 0.000 1.425 67 Y CB 0.425 39.004 38.460 0.198 0.000 1.326 67 Y HN 0.323 nan 8.280 nan 0.000 0.580 68 V N 2.372 122.412 119.914 0.210 0.000 2.364 68 V HA 0.577 4.695 4.120 -0.004 0.000 0.272 68 V C 0.555 176.702 176.094 0.088 0.000 1.036 68 V CA -0.087 62.261 62.300 0.080 0.000 0.880 68 V CB 0.151 31.899 31.823 -0.124 0.000 0.991 68 V HN 1.074 nan 8.190 nan 0.000 0.460 69 G N 4.740 113.650 108.800 0.183 0.000 2.782 69 G HA2 -0.227 3.730 3.960 -0.004 0.000 0.228 69 G HA3 -0.227 3.730 3.960 -0.004 0.000 0.228 69 G C -0.235 174.805 174.900 0.233 0.000 1.372 69 G CA -0.234 44.994 45.100 0.213 0.000 0.862 69 G HN 0.910 nan 8.290 nan 0.000 0.547 70 R N 0.424 120.831 120.500 -0.156 0.000 2.242 70 R HA 0.422 4.760 4.340 -0.004 0.000 0.334 70 R C 1.751 177.908 176.300 -0.239 0.000 1.071 70 R CA 0.087 55.818 56.100 -0.614 0.000 0.922 70 R CB -0.220 29.121 30.300 -1.597 0.000 1.023 70 R HN 0.748 nan 8.270 nan 0.000 0.458 71 I N 1.054 121.569 120.570 -0.091 0.000 3.793 71 I HA 0.136 4.304 4.170 -0.004 0.000 0.315 71 I C -0.343 175.702 176.117 -0.119 0.000 1.275 71 I CA -0.165 61.107 61.300 -0.047 0.000 1.214 71 I CB -0.131 37.822 38.000 -0.078 0.000 1.018 71 I HN 0.688 nan 8.210 nan 0.000 0.439 72 S N 0.399 115.994 115.700 -0.175 0.000 3.092 72 S HA 0.190 4.657 4.470 -0.004 0.000 0.857 72 S C 0.076 174.617 174.600 -0.099 0.000 1.014 72 S CA -0.165 57.944 58.200 -0.150 0.000 1.283 72 S CB -1.616 61.498 63.200 -0.144 0.000 0.910 72 S HN 2.347 nan 8.310 nan 0.000 0.245 73 G N 2.149 110.909 108.800 -0.067 0.000 2.760 73 G HA2 0.400 4.357 3.960 -0.004 0.000 0.246 73 G HA3 0.400 4.357 3.960 -0.004 0.000 0.246 73 G C 0.279 175.073 174.900 -0.176 0.000 1.359 73 G CA 0.381 45.435 45.100 -0.075 0.000 0.861 73 G HN 2.520 nan 8.290 nan 0.000 0.541 74 A N 0.383 122.990 122.820 -0.355 0.000 2.491 74 A HA 0.571 4.889 4.320 -0.004 0.000 0.261 74 A C 0.759 178.186 177.584 -0.263 0.000 1.101 74 A CA 1.312 52.909 52.037 -0.734 0.000 0.772 74 A CB -0.056 18.473 19.000 -0.786 0.000 1.043 74 A HN 1.495 nan 8.150 nan 0.000 0.501 75 Q N 2.863 122.603 119.800 -0.100 0.000 2.337 75 Q HA 0.528 4.866 4.340 -0.004 0.000 0.266 75 Q C -0.891 175.269 176.000 0.268 0.000 1.023 75 Q CA -0.747 55.146 55.803 0.150 0.000 0.829 75 Q CB 1.407 30.302 28.738 0.262 0.000 1.306 75 Q HN 0.737 nan 8.270 nan 0.000 0.449 76 Q N 1.161 121.216 119.800 0.425 0.000 2.299 76 Q HA 0.459 4.796 4.340 -0.004 0.000 0.246 76 Q C -0.961 175.193 176.000 0.257 0.000 0.935 76 Q CA -0.579 55.437 55.803 0.355 0.000 0.887 76 Q CB 1.982 30.963 28.738 0.406 0.000 1.223 76 Q HN 0.513 nan 8.270 nan 0.000 0.439 77 V N 1.870 121.852 119.914 0.114 0.000 2.407 77 V HA 0.200 4.318 4.120 -0.004 0.000 0.291 77 V C -0.393 175.443 176.094 -0.431 0.000 1.018 77 V CA -0.539 61.672 62.300 -0.149 0.000 0.842 77 V CB 1.659 33.468 31.823 -0.024 0.000 0.996 77 V HN 0.721 nan 8.190 nan 0.000 0.426 78 S N 6.360 121.396 115.700 -1.107 0.000 2.452 78 S HA 0.670 5.138 4.470 -0.004 0.000 0.284 78 S C -0.590 173.535 174.600 -0.793 0.000 1.171 78 S CA -0.428 56.953 58.200 -1.366 0.000 1.064 78 S CB 0.187 62.282 63.200 -1.842 0.000 0.967 78 S HN 0.596 nan 8.310 nan 0.000 0.484 79 L N 5.385 126.239 121.223 -0.615 0.000 2.433 79 L HA 0.395 4.733 4.340 -0.004 0.000 0.256 79 L C 0.376 177.055 176.870 -0.320 0.000 1.063 79 L CA -0.395 54.238 54.840 -0.345 0.000 0.922 79 L CB 1.214 43.134 42.059 -0.230 0.000 1.238 79 L HN 0.689 nan 8.230 nan 0.000 0.466 80 Q N 1.206 120.843 119.800 -0.272 0.000 2.283 80 Q HA 0.008 4.346 4.340 -0.004 0.000 0.301 80 Q C 1.237 177.142 176.000 -0.159 0.000 1.063 80 Q CA 0.639 56.322 55.803 -0.200 0.000 0.952 80 Q CB 1.479 30.153 28.738 -0.107 0.000 1.166 80 Q HN 0.783 nan 8.270 nan 0.000 0.381 81 A N 5.246 127.980 122.820 -0.142 0.000 1.873 81 A HA -0.181 4.137 4.320 -0.004 0.000 0.218 81 A C 0.499 178.005 177.584 -0.131 0.000 1.193 81 A CA 1.586 53.544 52.037 -0.133 0.000 0.629 81 A CB -0.108 18.834 19.000 -0.097 0.000 0.826 81 A HN 0.850 nan 8.150 nan 0.000 0.447 82 N N -0.887 117.756 118.700 -0.095 0.000 2.546 82 N HA 0.437 5.175 4.740 -0.004 0.000 0.238 82 N C 0.421 175.897 175.510 -0.056 0.000 0.984 82 N CA 0.704 53.706 53.050 -0.079 0.000 0.935 82 N CB 1.427 39.878 38.487 -0.060 0.000 1.122 82 N HN 0.540 nan 8.380 nan 0.000 0.510 83 G N 0.223 109.007 108.800 -0.027 0.000 3.033 83 G HA2 -0.176 3.782 3.960 -0.004 0.000 0.208 83 G HA3 -0.176 3.782 3.960 -0.004 0.000 0.208 83 G C 0.564 175.535 174.900 0.119 0.000 1.006 83 G CA -0.102 45.014 45.100 0.025 0.000 0.808 83 G HN 0.587 nan 8.290 nan 0.000 0.499 84 c N 0.486 119.095 118.600 0.015 0.000 3.836 84 c HA 0.406 4.973 4.570 -0.004 0.000 0.470 84 c C 1.406 175.436 174.090 -0.099 0.000 1.496 84 c CA 0.398 56.747 56.329 0.033 0.000 2.135 84 c CB 0.333 42.812 42.510 -0.051 0.000 3.162 84 c HN 0.265 nan 8.230 nan 0.000 0.666 85 V N 2.566 122.265 119.914 -0.358 0.000 1.956 85 V HA 0.118 4.236 4.120 -0.004 0.000 0.248 85 V C -0.817 174.859 176.094 -0.698 0.000 1.615 85 V CA 0.813 62.860 62.300 -0.423 0.000 1.558 85 V CB -1.854 29.759 31.823 -0.350 0.000 1.529 85 V HN 0.426 nan 8.190 nan 0.000 0.505 86 Y N -0.326 119.971 120.300 -0.006 0.000 2.446 86 Y HA 0.412 4.959 4.550 -0.004 0.000 0.345 86 Y C 1.220 177.159 175.900 0.065 0.000 0.984 86 Y CA -1.179 56.946 58.100 0.042 0.000 1.058 86 Y CB 1.227 39.739 38.460 0.086 0.000 1.220 86 Y HN 0.301 nan 8.280 nan 0.000 0.455 87 H N 1.828 120.958 119.070 0.100 0.000 2.289 87 H HA -0.186 4.367 4.556 -0.004 0.000 0.294 87 H C 2.036 177.402 175.328 0.064 0.000 1.095 87 H CA 2.608 58.677 56.048 0.035 0.000 1.256 87 H CB -0.232 29.526 29.762 -0.006 0.000 1.359 87 H HN 0.963 nan 8.280 nan 0.000 0.487 88 G N -1.778 107.102 108.800 0.133 0.000 2.408 88 G HA2 -0.217 3.740 3.960 -0.004 0.000 0.217 88 G HA3 -0.217 3.740 3.960 -0.004 0.000 0.217 88 G C 1.759 176.720 174.900 0.102 0.000 1.150 88 G CA 1.134 46.276 45.100 0.070 0.000 0.776 88 G HN 0.475 nan 8.290 nan 0.000 0.542 89 T N 1.515 116.174 114.554 0.174 0.000 2.737 89 T HA -0.059 4.289 4.350 -0.004 0.000 0.265 89 T C 2.388 177.165 174.700 0.129 0.000 1.038 89 T CA 0.983 63.198 62.100 0.191 0.000 1.144 89 T CB -0.187 68.828 68.868 0.245 0.000 0.866 89 T HN 0.246 nan 8.240 nan 0.000 0.434 90 I N 0.820 121.408 120.570 0.029 0.000 2.145 90 I HA -0.232 3.935 4.170 -0.004 0.000 0.244 90 I C 2.257 178.326 176.117 -0.080 0.000 1.075 90 I CA 1.579 62.843 61.300 -0.060 0.000 1.332 90 I CB -0.480 37.442 38.000 -0.129 0.000 1.033 90 I HN 0.227 nan 8.210 nan 0.000 0.410 91 I N -0.500 119.998 120.570 -0.120 0.000 2.252 91 I HA -0.325 3.843 4.170 -0.004 0.000 0.245 91 I C 2.631 178.734 176.117 -0.022 0.000 1.102 91 I CA 1.546 62.782 61.300 -0.107 0.000 1.385 91 I CB -0.628 37.280 38.000 -0.154 0.000 1.064 91 I HN 0.276 nan 8.210 nan 0.000 0.414 92 H N 1.365 120.416 119.070 -0.032 0.000 2.289 92 H HA -0.229 4.325 4.556 -0.004 0.000 0.294 92 H C 2.133 177.448 175.328 -0.022 0.000 1.095 92 H CA 2.176 58.215 56.048 -0.014 0.000 1.256 92 H CB 0.170 29.997 29.762 0.108 0.000 1.359 92 H HN 0.191 nan 8.280 nan 0.000 0.487 93 E N 0.358 120.668 120.200 0.184 0.000 2.072 93 E HA -0.098 4.249 4.350 -0.004 0.000 0.190 93 E C 2.651 179.324 176.600 0.121 0.000 0.982 93 E CA 0.840 57.375 56.400 0.225 0.000 0.803 93 E CB -0.370 29.437 29.700 0.178 0.000 0.755 93 E HN 0.543 nan 8.360 nan 0.000 0.453 94 L N 0.207 121.453 121.223 0.040 0.000 2.141 94 L HA -0.033 4.305 4.340 -0.004 0.000 0.209 94 L C 2.592 179.517 176.870 0.091 0.000 1.094 94 L CA 0.752 55.624 54.840 0.053 0.000 0.763 94 L CB -0.269 41.767 42.059 -0.038 0.000 0.908 94 L HN 0.141 nan 8.230 nan 0.000 0.437 95 M N -1.406 118.194 119.600 0.001 0.000 2.254 95 M HA -0.164 4.313 4.480 -0.004 0.000 0.265 95 M C 2.312 178.647 176.300 0.059 0.000 1.066 95 M CA 1.279 56.574 55.300 -0.008 0.000 1.123 95 M CB -0.122 32.383 32.600 -0.158 0.000 1.388 95 M HN 0.221 nan 8.290 nan 0.000 0.425 96 H N 0.264 119.341 119.070 0.012 0.000 2.267 96 H HA -0.104 4.450 4.556 -0.005 0.000 0.297 96 H C 2.142 177.548 175.328 0.129 0.000 1.080 96 H CA 2.024 58.087 56.048 0.025 0.000 1.278 96 H CB -0.800 28.973 29.762 0.018 0.000 1.365 96 H HN 0.528 nan 8.280 nan 0.000 0.489 97 A N 0.912 123.926 122.820 0.323 0.000 1.948 97 A HA -0.160 4.158 4.320 -0.004 0.000 0.220 97 A C 2.754 180.630 177.584 0.486 0.000 1.177 97 A CA 1.596 53.863 52.037 0.383 0.000 0.636 97 A CB -0.954 18.220 19.000 0.291 0.000 0.815 97 A HN 0.372 nan 8.150 nan 0.000 0.449 98 I N -1.561 119.215 120.570 0.343 0.000 2.264 98 I HA -0.128 4.039 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 1.461 63.002 61.300 0.400 0.000 1.382 98 I CB -0.082 38.069 38.000 0.252 0.000 1.060 98 I HN 0.535 nan 8.210 nan 0.000 0.418 99 G N -0.647 108.306 108.800 0.254 0.000 2.665 99 G HA2 -0.063 3.895 3.960 -0.004 0.000 0.220 99 G HA3 -0.063 3.895 3.960 -0.004 0.000 0.220 99 G C -0.307 174.288 174.900 -0.508 0.000 1.002 99 G CA -0.778 44.269 45.100 -0.088 0.000 0.893 99 G HN 0.076 nan 8.290 nan 0.000 0.586 100 F N 0.455 120.324 119.950 -0.135 0.000 2.508 100 F HA 0.800 5.325 4.527 -0.003 0.000 0.325 100 F C 0.415 176.093 175.800 -0.203 0.000 1.090 100 F CA -1.165 56.714 58.000 -0.203 0.000 0.945 100 F CB 1.291 40.213 39.000 -0.130 0.000 1.156 100 F HN 0.030 nan 8.300 nan 0.000 0.463 101 Y N -0.047 120.300 120.300 0.078 0.000 2.418 101 Y HA 0.319 4.865 4.550 -0.006 0.000 0.327 101 Y C 0.367 176.187 175.900 -0.133 0.000 1.309 101 Y CA -0.944 57.133 58.100 -0.038 0.000 1.423 101 Y CB 0.159 38.575 38.460 -0.073 0.000 1.423 101 Y HN 0.466 nan 8.280 nan 0.000 0.532 102 H N -0.137 119.013 119.070 0.133 0.000 2.815 102 H HA -0.000 4.554 4.556 -0.004 0.000 0.350 102 H C 0.765 175.908 175.328 -0.308 0.000 1.080 102 H CA 0.024 55.929 56.048 -0.238 0.000 1.433 102 H CB 0.966 30.323 29.762 -0.675 0.000 1.432 102 H HN 0.626 nan 8.280 nan 0.000 0.592 103 E N 1.478 121.579 120.200 -0.165 0.000 2.077 103 E HA -0.193 4.155 4.350 -0.004 0.000 0.193 103 E C 1.557 177.977 176.600 -0.300 0.000 0.989 103 E CA 1.388 57.641 56.400 -0.245 0.000 0.800 103 E CB -0.009 29.561 29.700 -0.217 0.000 0.746 103 E HN 0.748 nan 8.360 nan 0.000 0.452 104 H N -1.357 117.529 119.070 -0.308 0.000 2.563 104 H HA 0.080 4.634 4.556 -0.003 0.000 0.272 104 H C 0.797 176.221 175.328 0.159 0.000 1.005 104 H CA 1.430 57.417 56.048 -0.102 0.000 1.171 104 H CB -0.550 29.063 29.762 -0.248 0.000 1.351 104 H HN 0.217 nan 8.280 nan 0.000 0.602 105 T N -2.122 112.375 114.554 -0.095 0.000 3.132 105 T HA 0.255 4.603 4.350 -0.004 0.000 0.274 105 T C 0.688 175.415 174.700 0.044 0.000 1.011 105 T CA -0.681 61.427 62.100 0.013 0.000 0.899 105 T CB 0.595 69.427 68.868 -0.061 0.000 1.089 105 T HN 0.095 nan 8.240 nan 0.000 0.543 106 R N 0.651 121.227 120.500 0.126 0.000 2.756 106 R HA 0.264 4.602 4.340 -0.004 0.000 0.264 106 R C 1.491 177.915 176.300 0.205 0.000 1.026 106 R CA 0.016 56.239 56.100 0.205 0.000 1.121 106 R CB 0.319 30.846 30.300 0.377 0.000 0.999 106 R HN 0.257 nan 8.270 nan 0.000 0.449 107 M N 1.371 121.074 119.600 0.172 0.000 2.296 107 M HA -0.141 4.336 4.480 -0.004 0.000 0.265 107 M C 0.825 177.264 176.300 0.231 0.000 1.064 107 M CA 1.426 56.813 55.300 0.146 0.000 1.109 107 M CB -0.202 32.434 32.600 0.060 0.000 1.396 107 M HN 0.592 nan 8.290 nan 0.000 0.430 108 D N -0.197 120.416 120.400 0.355 0.000 2.325 108 D HA -0.046 4.592 4.640 -0.004 0.000 0.225 108 D C 1.341 177.796 176.300 0.257 0.000 1.096 108 D CA 0.082 54.252 54.000 0.284 0.000 0.844 108 D CB -0.423 40.559 40.800 0.303 0.000 0.925 108 D HN 0.345 nan 8.370 nan 0.000 0.513 109 R N 0.574 121.234 120.500 0.267 0.000 2.152 109 R HA -0.075 4.263 4.340 -0.004 0.000 0.232 109 R C 0.860 177.220 176.300 0.101 0.000 1.117 109 R CA 1.176 57.419 56.100 0.239 0.000 0.981 109 R CB -0.688 29.827 30.300 0.357 0.000 0.870 109 R HN -0.083 nan 8.270 nan 0.000 0.451 110 D N 0.531 120.983 120.400 0.088 0.000 2.310 110 D HA -0.074 4.564 4.640 -0.004 0.000 0.212 110 D C 0.672 176.937 176.300 -0.060 0.000 0.965 110 D CA 0.701 54.720 54.000 0.031 0.000 0.879 110 D CB -0.217 40.609 40.800 0.043 0.000 0.921 110 D HN 0.332 nan 8.370 nan 0.000 0.510 111 N N -0.363 118.258 118.700 -0.131 0.000 2.381 111 N HA -0.124 4.614 4.740 -0.004 0.000 0.182 111 N C 1.064 176.194 175.510 -0.633 0.000 1.025 111 N CA 0.804 53.623 53.050 -0.386 0.000 0.888 111 N CB -0.140 38.032 38.487 -0.525 0.000 0.965 111 N HN 0.398 nan 8.380 nan 0.000 0.438 112 Y N -0.774 119.358 120.300 -0.280 0.000 2.607 112 Y HA 0.269 4.816 4.550 -0.005 0.000 0.276 112 Y C 0.815 176.702 175.900 -0.022 0.000 1.117 112 Y CA -0.384 57.529 58.100 -0.312 0.000 1.273 112 Y CB 0.499 38.297 38.460 -1.103 0.000 1.282 112 Y HN -0.177 nan 8.280 nan 0.000 0.514 113 V N -2.596 117.384 119.914 0.111 0.000 3.001 113 V HA 0.682 4.800 4.120 -0.004 0.000 0.314 113 V C -0.414 175.719 176.094 0.066 0.000 1.099 113 V CA -0.826 61.572 62.300 0.163 0.000 0.989 113 V CB 1.661 33.651 31.823 0.278 0.000 1.040 113 V HN -0.084 nan 8.190 nan 0.000 0.434 114 T N 4.891 119.461 114.554 0.026 0.000 2.794 114 T HA 0.627 4.975 4.350 -0.004 0.000 0.280 114 T C -0.353 174.282 174.700 -0.108 0.000 0.987 114 T CA -0.210 61.874 62.100 -0.027 0.000 0.993 114 T CB 0.908 69.757 68.868 -0.033 0.000 0.939 114 T HN 0.562 nan 8.240 nan 0.000 0.449 115 I N 3.992 124.440 120.570 -0.204 0.000 2.312 115 I HA 0.236 4.404 4.170 -0.004 0.000 0.291 115 I C 0.443 176.292 176.117 -0.447 0.000 1.031 115 I CA -1.023 59.970 61.300 -0.512 0.000 1.293 115 I CB 0.341 37.779 38.000 -0.937 0.000 1.403 115 I HN 0.482 nan 8.210 nan 0.000 0.484 116 N N 6.609 125.084 118.700 -0.374 0.000 2.739 116 N HA 0.050 4.788 4.740 -0.004 0.000 0.266 116 N C 0.849 176.238 175.510 -0.203 0.000 1.168 116 N CA -0.081 52.848 53.050 -0.201 0.000 1.055 116 N CB 0.161 38.575 38.487 -0.122 0.000 1.393 116 N HN 0.385 nan 8.380 nan 0.000 0.514 117 Y N 1.299 121.547 120.300 -0.086 0.000 2.315 117 Y HA -0.224 4.324 4.550 -0.004 0.000 0.288 117 Y C 2.521 178.420 175.900 -0.001 0.000 1.154 117 Y CA 1.177 59.249 58.100 -0.046 0.000 1.229 117 Y CB 0.069 38.514 38.460 -0.024 0.000 0.980 117 Y HN 0.512 nan 8.280 nan 0.000 0.540 118 Q N 0.051 119.926 119.800 0.124 0.000 2.291 118 Q HA -0.185 4.152 4.340 -0.004 0.000 0.206 118 Q C 0.515 176.557 176.000 0.070 0.000 0.976 118 Q CA 1.603 57.458 55.803 0.086 0.000 0.875 118 Q CB -0.443 28.330 28.738 0.058 0.000 0.927 118 Q HN 0.419 nan 8.270 nan 0.000 0.450 119 N N 0.192 118.923 118.700 0.050 0.000 2.236 119 N HA 0.139 4.877 4.740 -0.004 0.000 0.196 119 N C -0.512 175.058 175.510 0.099 0.000 1.114 119 N CA 0.035 53.119 53.050 0.057 0.000 0.859 119 N CB 1.060 39.564 38.487 0.028 0.000 0.982 119 N HN -0.002 nan 8.380 nan 0.000 0.493 120 V N 1.854 121.841 119.914 0.121 0.000 2.461 120 V HA 0.045 4.163 4.120 -0.004 0.000 0.275 120 V C 0.480 176.701 176.094 0.212 0.000 1.047 120 V CA -1.118 61.311 62.300 0.216 0.000 0.955 120 V CB 1.289 33.261 31.823 0.249 0.000 0.988 120 V HN 0.109 nan 8.190 nan 0.000 0.471 121 D N 7.208 127.749 120.400 0.234 0.000 2.581 121 D HA -0.008 4.629 4.640 -0.004 0.000 0.238 121 D C -1.480 174.915 176.300 0.157 0.000 1.145 121 D CA -1.170 52.939 54.000 0.182 0.000 0.866 121 D CB 1.632 42.553 40.800 0.201 0.000 1.151 121 D HN 0.251 nan 8.370 nan 0.000 0.500 122 P HA -0.143 nan 4.420 nan 0.000 0.218 122 P C 1.115 178.462 177.300 0.078 0.000 1.146 122 P CA 1.185 64.346 63.100 0.102 0.000 0.813 122 P CB 0.028 31.774 31.700 0.076 0.000 0.778 123 S N -3.109 112.631 115.700 0.067 0.000 2.607 123 S HA 0.087 4.555 4.470 -0.004 0.000 0.224 123 S C 1.359 175.967 174.600 0.012 0.000 0.969 123 S CA 0.514 58.736 58.200 0.037 0.000 0.927 123 S CB -0.683 62.538 63.200 0.035 0.000 0.772 123 S HN 0.051 nan 8.310 nan 0.000 0.533 124 M N 1.561 121.175 119.600 0.023 0.000 2.540 124 M HA 0.165 4.643 4.480 -0.004 0.000 0.404 124 M C 1.415 177.697 176.300 -0.031 0.000 1.133 124 M CA 0.213 55.467 55.300 -0.077 0.000 0.900 124 M CB 0.723 33.234 32.600 -0.149 0.000 1.540 124 M HN 0.441 nan 8.290 nan 0.000 0.539 125 T N -3.186 111.437 114.554 0.115 0.000 2.881 125 T HA -0.052 4.296 4.350 -0.004 0.000 0.270 125 T C 1.701 176.556 174.700 0.259 0.000 1.068 125 T CA 1.772 64.046 62.100 0.291 0.000 1.131 125 T CB -0.309 68.731 68.868 0.287 0.000 0.871 125 T HN 0.243 nan 8.240 nan 0.000 0.479 126 S N 2.006 117.757 115.700 0.084 0.000 2.507 126 S HA 0.000 4.468 4.470 -0.004 0.000 0.235 126 S C 1.822 176.415 174.600 -0.012 0.000 0.988 126 S CA 0.299 58.527 58.200 0.047 0.000 0.944 126 S CB -0.490 62.707 63.200 -0.005 0.000 0.762 126 S HN 0.540 nan 8.310 nan 0.000 0.526 127 N N 0.929 119.535 118.700 -0.158 0.000 2.443 127 N HA -0.014 4.723 4.740 -0.004 0.000 0.184 127 N C 0.326 175.678 175.510 -0.264 0.000 1.037 127 N CA 0.877 53.732 53.050 -0.326 0.000 0.896 127 N CB -0.207 37.753 38.487 -0.878 0.000 0.959 127 N HN 0.417 nan 8.380 nan 0.000 0.442 128 F N 0.459 120.497 119.950 0.147 0.000 2.639 128 F HA 0.225 4.749 4.527 -0.005 0.000 0.302 128 F C 0.248 176.154 175.800 0.176 0.000 1.097 128 F CA -0.863 57.261 58.000 0.205 0.000 1.294 128 F CB 0.176 39.280 39.000 0.173 0.000 1.027 128 F HN -0.296 nan 8.300 nan 0.000 0.550 129 D N 1.392 121.923 120.400 0.218 0.000 2.425 129 D HA 0.088 4.726 4.640 -0.004 0.000 0.247 129 D C 0.601 176.933 176.300 0.053 0.000 1.147 129 D CA 0.325 54.397 54.000 0.119 0.000 0.879 129 D CB 0.977 41.787 40.800 0.016 0.000 1.179 129 D HN 0.072 nan 8.370 nan 0.000 0.456 130 I N 2.480 123.079 120.570 0.049 0.000 2.683 130 I HA -0.106 4.062 4.170 -0.004 0.000 0.286 130 I C 0.674 176.715 176.117 -0.127 0.000 1.175 130 I CA 0.281 61.579 61.300 -0.003 0.000 1.429 130 I CB 0.415 38.430 38.000 0.024 0.000 1.371 130 I HN 0.112 nan 8.210 nan 0.000 0.569 131 D N 6.564 126.847 120.400 -0.196 0.000 2.455 131 D HA 0.017 4.654 4.640 -0.004 0.000 0.234 131 D C 1.174 177.318 176.300 -0.260 0.000 1.224 131 D CA 0.120 53.905 54.000 -0.359 0.000 0.999 131 D CB 0.536 40.987 40.800 -0.581 0.000 1.072 131 D HN 0.580 nan 8.370 nan 0.000 0.514 132 T N 0.373 114.755 114.554 -0.287 0.000 2.867 132 T HA -0.160 4.188 4.350 -0.004 0.000 0.268 132 T C 0.748 175.425 174.700 -0.038 0.000 1.057 132 T CA 0.766 62.733 62.100 -0.221 0.000 1.136 132 T CB -0.061 68.584 68.868 -0.372 0.000 0.874 132 T HN 0.350 nan 8.240 nan 0.000 0.466 133 Y N 3.440 123.658 120.300 -0.137 0.000 2.724 133 Y HA 0.551 5.100 4.550 -0.001 0.000 0.332 133 Y C 0.704 176.560 175.900 -0.073 0.000 1.276 133 Y CA -1.812 56.229 58.100 -0.099 0.000 1.597 133 Y CB -0.904 37.507 38.460 -0.083 0.000 1.584 133 Y HN 0.152 nan 8.280 nan 0.000 0.478 134 S N 1.853 117.596 115.700 0.072 0.000 2.588 134 S HA 0.896 5.363 4.470 -0.004 0.000 0.269 134 S C -0.950 173.610 174.600 -0.066 0.000 1.157 134 S CA -1.386 56.853 58.200 0.066 0.000 0.824 134 S CB 2.710 65.951 63.200 0.069 0.000 1.126 134 S HN 0.552 nan 8.310 nan 0.000 0.464 135 R N -0.009 120.448 120.500 -0.072 0.000 2.686 135 R HA 0.654 4.992 4.340 -0.004 0.000 0.286 135 R C -1.638 174.631 176.300 -0.052 0.000 0.969 135 R CA -0.858 55.182 56.100 -0.100 0.000 0.898 135 R CB 0.530 30.813 30.300 -0.027 0.000 1.183 135 R HN 0.612 nan 8.270 nan 0.000 0.456 136 Y N 0.887 121.233 120.300 0.076 0.000 2.326 136 Y HA 0.238 4.785 4.550 -0.005 0.000 0.333 136 Y C 1.109 177.060 175.900 0.084 0.000 1.240 136 Y CA -0.616 57.538 58.100 0.089 0.000 1.365 136 Y CB 1.434 39.943 38.460 0.082 0.000 1.289 136 Y HN 0.473 nan 8.280 nan 0.000 0.548 137 V N -1.014 119.073 119.914 0.288 0.000 2.724 137 V HA 0.592 4.709 4.120 -0.004 0.000 0.341 137 V C 0.621 176.811 176.094 0.159 0.000 1.254 137 V CA -0.197 62.224 62.300 0.201 0.000 1.261 137 V CB 0.230 32.187 31.823 0.223 0.000 1.445 137 V HN 1.132 nan 8.190 nan 0.000 0.652 138 G N -0.212 108.665 108.800 0.128 0.000 2.179 138 G HA2 -0.145 3.812 3.960 -0.004 0.000 0.220 138 G HA3 -0.145 3.812 3.960 -0.004 0.000 0.220 138 G C -0.181 174.742 174.900 0.038 0.000 0.990 138 G CA 0.146 45.289 45.100 0.073 0.000 0.646 138 G HN 0.589 nan 8.290 nan 0.000 0.517 139 E N 0.744 120.963 120.200 0.032 0.000 2.317 139 E HA 0.448 4.796 4.350 -0.004 0.000 0.270 139 E C -0.898 175.661 176.600 -0.068 0.000 0.885 139 E CA -0.755 55.638 56.400 -0.012 0.000 0.760 139 E CB 1.656 31.351 29.700 -0.008 0.000 1.227 139 E HN 0.215 nan 8.360 nan 0.000 0.434 140 D N 0.431 120.780 120.400 -0.084 0.000 2.411 140 D HA 0.069 4.707 4.640 -0.004 0.000 0.251 140 D C -0.077 176.136 176.300 -0.145 0.000 1.201 140 D CA -0.172 53.757 54.000 -0.118 0.000 0.996 140 D CB 0.546 41.311 40.800 -0.058 0.000 1.101 140 D HN 0.328 nan 8.370 nan 0.000 0.504 141 Y N 0.899 120.956 120.300 -0.405 0.000 2.810 141 Y HA -0.083 4.464 4.550 -0.005 0.000 0.332 141 Y C 0.088 175.644 175.900 -0.573 0.000 1.243 141 Y CA 0.748 58.479 58.100 -0.614 0.000 1.537 141 Y CB 0.317 37.952 38.460 -1.375 0.000 1.265 141 Y HN -0.009 nan 8.280 nan 0.000 0.572 142 Q N 6.050 125.526 119.800 -0.541 0.000 2.309 142 Q HA 0.091 4.429 4.340 -0.004 0.000 0.270 142 Q C -0.106 175.667 176.000 -0.379 0.000 1.023 142 Q CA -0.562 55.039 55.803 -0.337 0.000 0.758 142 Q CB 1.174 29.806 28.738 -0.176 0.000 1.247 142 Q HN 0.903 nan 8.270 nan 0.000 0.455 143 Y N 0.595 120.739 120.300 -0.261 0.000 2.256 143 Y HA -0.212 4.336 4.550 -0.003 0.000 0.288 143 Y C 0.973 176.488 175.900 -0.641 0.000 1.155 143 Y CA 1.468 59.246 58.100 -0.537 0.000 1.203 143 Y CB 0.128 38.139 38.460 -0.749 0.000 0.980 143 Y HN 0.571 nan 8.280 nan 0.000 0.530 144 Y N -1.141 119.166 120.300 0.011 0.000 2.607 144 Y HA 0.275 4.823 4.550 -0.004 0.000 0.266 144 Y C 1.080 176.982 175.900 0.003 0.000 1.178 144 Y CA -1.174 56.920 58.100 -0.009 0.000 1.226 144 Y CB -0.466 38.000 38.460 0.010 0.000 1.144 144 Y HN -0.215 nan 8.280 nan 0.000 0.528 145 S N 0.587 116.337 115.700 0.083 0.000 2.573 145 S HA -0.095 4.373 4.470 -0.004 0.000 0.297 145 S C 1.606 176.277 174.600 0.118 0.000 1.280 145 S CA -0.306 57.926 58.200 0.054 0.000 1.061 145 S CB 0.206 63.390 63.200 -0.026 0.000 0.812 145 S HN 0.413 nan 8.310 nan 0.000 0.500 146 I N 4.731 125.351 120.570 0.085 0.000 2.623 146 I HA -0.115 4.053 4.170 -0.004 0.000 0.261 146 I C 1.635 177.891 176.117 0.231 0.000 1.204 146 I CA 1.514 62.889 61.300 0.126 0.000 1.444 146 I CB -0.168 37.868 38.000 0.061 0.000 1.094 146 I HN 0.669 nan 8.210 nan 0.000 0.451 147 M N -1.031 118.648 119.600 0.131 0.000 2.495 147 M HA 0.106 4.584 4.480 -0.004 0.000 0.237 147 M C 0.592 177.041 176.300 0.248 0.000 1.131 147 M CA 0.369 55.750 55.300 0.136 0.000 1.032 147 M CB -1.372 31.187 32.600 -0.068 0.000 1.513 147 M HN 0.082 nan 8.290 nan 0.000 0.488 148 H N -0.160 119.007 119.070 0.161 0.000 2.467 148 H HA 0.305 4.859 4.556 -0.004 0.000 0.331 148 H C -1.061 174.358 175.328 0.151 0.000 1.120 148 H CA -0.167 56.011 56.048 0.216 0.000 1.270 148 H CB 0.994 30.835 29.762 0.132 0.000 1.466 148 H HN -0.046 nan 8.280 nan 0.000 0.504 149 Y N 0.560 120.928 120.300 0.114 0.000 2.519 149 Y HA 0.362 4.910 4.550 -0.003 0.000 0.324 149 Y C 1.191 177.092 175.900 0.001 0.000 1.214 149 Y CA -0.645 57.389 58.100 -0.110 0.000 1.260 149 Y CB 0.842 39.046 38.460 -0.427 0.000 1.311 149 Y HN 0.706 nan 8.280 nan 0.000 0.505 150 G N 0.219 109.067 108.800 0.081 0.000 2.547 150 G HA2 0.268 4.225 3.960 -0.004 0.000 0.291 150 G HA3 0.268 4.225 3.960 -0.004 0.000 0.291 150 G C 0.494 175.324 174.900 -0.116 0.000 1.211 150 G CA -0.620 44.464 45.100 -0.026 0.000 0.950 150 G HN 0.718 nan 8.290 nan 0.000 0.504 151 K N -1.548 118.674 120.400 -0.296 0.000 2.280 151 K HA -0.074 4.243 4.320 -0.004 0.000 0.202 151 K C 0.854 177.118 176.600 -0.559 0.000 1.047 151 K CA 1.380 57.401 56.287 -0.444 0.000 0.942 151 K CB -0.137 31.980 32.500 -0.638 0.000 0.739 151 K HN 0.432 nan 8.250 nan 0.000 0.457 152 Y N 1.859 121.958 120.300 -0.336 0.000 2.458 152 Y HA 0.272 4.820 4.550 -0.004 0.000 0.256 152 Y C 0.221 175.969 175.900 -0.254 0.000 1.159 152 Y CA -1.091 56.695 58.100 -0.524 0.000 1.261 152 Y CB 0.239 37.818 38.460 -1.467 0.000 1.119 152 Y HN -0.101 nan 8.280 nan 0.000 0.524 153 S N 1.642 117.313 115.700 -0.048 0.000 2.626 153 S HA -0.076 4.392 4.470 -0.004 0.000 0.303 153 S C 0.011 174.544 174.600 -0.113 0.000 1.256 153 S CA 0.209 58.252 58.200 -0.262 0.000 1.069 153 S CB -0.614 62.332 63.200 -0.424 0.000 0.807 153 S HN 0.434 nan 8.310 nan 0.000 0.500 154 F N 0.120 120.222 119.950 0.253 0.000 3.034 154 F HA -0.218 4.306 4.527 -0.004 0.000 0.286 154 F C 1.102 177.048 175.800 0.243 0.000 0.804 154 F CA 0.573 58.709 58.000 0.227 0.000 1.161 154 F CB -2.555 36.573 39.000 0.214 0.000 1.317 154 F HN 0.540 nan 8.300 nan 0.000 0.453 155 S N 1.035 116.927 115.700 0.320 0.000 2.579 155 S HA 0.439 4.907 4.470 -0.004 0.000 0.275 155 S C 1.667 176.398 174.600 0.218 0.000 1.345 155 S CA -0.188 58.151 58.200 0.232 0.000 1.031 155 S CB 0.660 63.949 63.200 0.148 0.000 0.892 155 S HN 0.387 nan 8.310 nan 0.000 0.529 156 I N 0.938 121.603 120.570 0.159 0.000 2.928 156 I HA 0.164 4.332 4.170 -0.004 0.000 0.266 156 I C 0.951 177.132 176.117 0.106 0.000 1.234 156 I CA 0.734 62.111 61.300 0.129 0.000 1.483 156 I CB -0.132 37.928 38.000 0.100 0.000 1.097 156 I HN 0.581 nan 8.210 nan 0.000 0.455 157 Q N 0.972 120.826 119.800 0.091 0.000 3.244 157 Q HA 0.180 4.517 4.340 -0.004 0.000 0.249 157 Q C -1.438 174.573 176.000 0.020 0.000 0.951 157 Q CA -0.655 55.183 55.803 0.058 0.000 0.740 157 Q CB 0.566 29.315 28.738 0.019 0.000 1.334 157 Q HN 0.457 nan 8.270 nan 0.000 0.448 158 W N 2.673 123.909 121.300 -0.108 0.000 2.264 158 W HA 0.286 4.943 4.660 -0.004 0.000 0.331 158 W C 1.314 177.556 176.519 -0.462 0.000 1.364 158 W CA 2.266 59.486 57.345 -0.208 0.000 1.253 158 W CB 0.565 29.961 29.460 -0.107 0.000 1.215 158 W HN 0.838 nan 8.180 nan 0.000 0.561 159 G N 2.105 110.019 108.800 -1.477 0.000 2.194 159 G HA2 -0.306 3.651 3.960 -0.004 0.000 0.236 159 G HA3 -0.306 3.651 3.960 -0.004 0.000 0.236 159 G C 0.149 174.497 174.900 -0.920 0.000 0.987 159 G CA 0.171 44.436 45.100 -1.391 0.000 0.635 159 G HN 0.692 nan 8.290 nan 0.000 0.520 160 V N 0.011 119.554 119.914 -0.617 0.000 3.161 160 V HA 0.429 4.547 4.120 -0.004 0.000 0.221 160 V C 1.081 177.148 176.094 -0.045 0.000 1.296 160 V CA 0.674 62.850 62.300 -0.207 0.000 1.306 160 V CB 0.227 31.985 31.823 -0.108 0.000 1.171 160 V HN 0.209 nan 8.190 nan 0.000 0.513 161 L N 2.131 123.335 121.223 -0.032 0.000 2.257 161 L HA 0.434 4.771 4.340 -0.004 0.000 0.290 161 L C -0.198 176.750 176.870 0.131 0.000 1.044 161 L CA -0.027 54.842 54.840 0.048 0.000 0.810 161 L CB 1.049 43.126 42.059 0.029 0.000 1.193 161 L HN 0.342 nan 8.230 nan 0.000 0.425 162 E N 1.132 121.393 120.200 0.102 0.000 2.331 162 E HA 0.134 4.482 4.350 -0.004 0.000 0.272 162 E C 0.481 177.046 176.600 -0.059 0.000 1.036 162 E CA -0.096 56.297 56.400 -0.012 0.000 0.864 162 E CB 1.521 31.135 29.700 -0.143 0.000 1.035 162 E HN 0.651 nan 8.360 nan 0.000 0.408 163 T N -0.674 113.825 114.554 -0.091 0.000 3.018 163 T HA 0.206 4.553 4.350 -0.004 0.000 0.246 163 T C 0.792 175.348 174.700 -0.241 0.000 1.026 163 T CA -0.020 61.993 62.100 -0.145 0.000 1.081 163 T CB 0.152 68.998 68.868 -0.036 0.000 0.970 163 T HN 0.277 nan 8.240 nan 0.000 0.475 164 I N 2.520 123.000 120.570 -0.150 0.000 2.362 164 I HA 0.557 4.724 4.170 -0.004 0.000 0.289 164 I C -1.195 174.874 176.117 -0.079 0.000 0.994 164 I CA -1.328 59.918 61.300 -0.090 0.000 1.158 164 I CB 2.209 40.246 38.000 0.062 0.000 1.315 164 I HN -0.099 nan 8.210 nan 0.000 0.451 165 V N 7.773 127.652 119.914 -0.058 0.000 2.378 165 V HA 0.374 4.492 4.120 -0.004 0.000 0.288 165 V C -2.149 173.937 176.094 -0.013 0.000 1.016 165 V CA -1.795 60.466 62.300 -0.064 0.000 0.840 165 V CB 1.648 33.427 31.823 -0.074 0.000 0.994 165 V HN 0.578 nan 8.190 nan 0.000 0.431 166 P HA 0.229 nan 4.420 nan 0.000 0.271 166 P C 0.520 177.788 177.300 -0.053 0.000 1.216 166 P CA -0.093 62.968 63.100 -0.065 0.000 0.776 166 P CB 1.503 32.952 31.700 -0.419 0.000 0.881 167 L N 0.520 121.765 121.223 0.036 0.000 2.446 167 L HA 0.042 4.380 4.340 -0.004 0.000 0.219 167 L C 1.504 178.361 176.870 -0.021 0.000 1.116 167 L CA 0.722 55.562 54.840 -0.001 0.000 0.844 167 L CB -0.325 41.731 42.059 -0.004 0.000 0.970 167 L HN 0.405 nan 8.230 nan 0.000 0.457 168 Q N 0.309 120.093 119.800 -0.027 0.000 2.227 168 Q HA 0.161 4.499 4.340 -0.004 0.000 0.245 168 Q C -0.312 175.632 176.000 -0.093 0.000 0.926 168 Q CA -0.738 55.050 55.803 -0.025 0.000 0.895 168 Q CB 1.301 30.090 28.738 0.084 0.000 1.230 168 Q HN -0.007 nan 8.270 nan 0.000 0.450 169 N N 0.093 118.762 118.700 -0.052 0.000 2.458 169 N HA 0.088 4.826 4.740 -0.004 0.000 0.258 169 N C 0.518 175.990 175.510 -0.065 0.000 1.219 169 N CA 1.662 54.679 53.050 -0.055 0.000 0.902 169 N CB 0.521 38.992 38.487 -0.027 0.000 1.076 169 N HN 0.823 nan 8.380 nan 0.000 0.455 170 G N 2.307 111.065 108.800 -0.070 0.000 2.159 170 G HA2 -0.187 3.770 3.960 -0.004 0.000 0.227 170 G HA3 -0.187 3.770 3.960 -0.004 0.000 0.227 170 G C -0.173 174.700 174.900 -0.046 0.000 0.986 170 G CA -0.165 44.909 45.100 -0.043 0.000 0.651 170 G HN 0.508 nan 8.290 nan 0.000 0.523 171 I N 1.468 121.954 120.570 -0.140 0.000 2.353 171 I HA 0.417 4.585 4.170 -0.004 0.000 0.293 171 I C -0.508 175.546 176.117 -0.104 0.000 0.992 171 I CA -0.902 60.285 61.300 -0.189 0.000 1.268 171 I CB 1.559 39.163 38.000 -0.660 0.000 1.387 171 I HN 0.080 nan 8.210 nan 0.000 0.478 172 D N 7.563 128.000 120.400 0.061 0.000 2.454 172 D HA 0.279 4.916 4.640 -0.004 0.000 0.247 172 D C -0.499 175.843 176.300 0.070 0.000 1.129 172 D CA -0.452 53.552 54.000 0.006 0.000 0.877 172 D CB 1.157 41.949 40.800 -0.014 0.000 1.082 172 D HN 0.340 nan 8.370 nan 0.000 0.537 173 L N 3.418 124.613 121.223 -0.047 0.000 2.477 173 L HA 0.131 4.469 4.340 -0.004 0.000 0.272 173 L C 1.054 177.891 176.870 -0.054 0.000 1.157 173 L CA 0.288 55.106 54.840 -0.037 0.000 0.889 173 L CB 0.580 42.590 42.059 -0.082 0.000 1.158 173 L HN 0.363 nan 8.230 nan 0.000 0.473 174 T N -1.370 113.182 114.554 -0.002 0.000 2.930 174 T HA 0.425 4.772 4.350 -0.004 0.000 0.290 174 T C -0.404 174.246 174.700 -0.084 0.000 1.052 174 T CA -1.136 60.916 62.100 -0.081 0.000 1.017 174 T CB 2.223 71.019 68.868 -0.119 0.000 1.137 174 T HN 0.270 nan 8.240 nan 0.000 0.511 175 D N 1.465 121.717 120.400 -0.247 0.000 2.358 175 D HA 0.260 4.898 4.640 -0.004 0.000 0.244 175 D C -1.430 174.669 176.300 -0.335 0.000 1.163 175 D CA -1.804 52.022 54.000 -0.290 0.000 0.945 175 D CB 1.256 41.753 40.800 -0.505 0.000 1.152 175 D HN 0.259 nan 8.370 nan 0.000 0.451 176 P HA -0.141 nan 4.420 nan 0.000 0.218 176 P C 1.219 178.494 177.300 -0.043 0.000 1.148 176 P CA 1.196 64.281 63.100 -0.026 0.000 0.822 176 P CB -0.139 31.606 31.700 0.075 0.000 0.784 177 Y N -1.387 118.917 120.300 0.006 0.000 2.403 177 Y HA -0.078 4.470 4.550 -0.004 0.000 0.291 177 Y C 1.368 177.222 175.900 -0.077 0.000 1.143 177 Y CA 0.846 58.918 58.100 -0.047 0.000 1.257 177 Y CB -1.827 36.468 38.460 -0.276 0.000 0.984 177 Y HN -0.071 nan 8.280 nan 0.000 0.550 178 D N 0.116 120.332 120.400 -0.307 0.000 2.349 178 D HA 0.005 4.643 4.640 -0.004 0.000 0.215 178 D C 0.145 176.390 176.300 -0.092 0.000 1.016 178 D CA 0.462 54.363 54.000 -0.165 0.000 0.870 178 D CB 0.134 40.772 40.800 -0.270 0.000 0.917 178 D HN 0.268 nan 8.370 nan 0.000 0.524 179 K N 0.404 120.767 120.400 -0.062 0.000 2.172 179 K HA 0.430 4.748 4.320 -0.004 0.000 0.276 179 K C 0.685 177.274 176.600 -0.017 0.000 1.013 179 K CA -0.336 55.932 56.287 -0.032 0.000 0.913 179 K CB 1.847 34.353 32.500 0.010 0.000 1.055 179 K HN -0.204 nan 8.250 nan 0.000 0.461 180 A N 3.146 125.921 122.820 -0.075 0.000 1.930 180 A HA -0.035 4.282 4.320 -0.004 0.000 0.215 180 A C 0.387 177.717 177.584 -0.424 0.000 1.176 180 A CA 1.207 53.086 52.037 -0.263 0.000 0.632 180 A CB -0.096 18.741 19.000 -0.272 0.000 0.819 180 A HN 0.703 nan 8.150 nan 0.000 0.445 181 H N -2.125 117.020 119.070 0.125 0.000 2.990 181 H HA 0.392 4.945 4.556 -0.004 0.000 0.336 181 H C -0.411 174.963 175.328 0.076 0.000 1.306 181 H CA -0.578 55.552 56.048 0.137 0.000 1.118 181 H CB 0.888 30.699 29.762 0.082 0.000 1.856 181 H HN 0.434 nan 8.280 nan 0.000 0.538 182 M N 1.010 120.720 119.600 0.183 0.000 2.241 182 M HA 0.370 4.848 4.480 -0.004 0.000 0.335 182 M C -0.547 175.799 176.300 0.077 0.000 1.122 182 M CA -0.303 55.047 55.300 0.083 0.000 1.164 182 M CB 0.644 33.255 32.600 0.019 0.000 1.459 182 M HN 0.262 nan 8.290 nan 0.000 0.461 183 L N 1.725 122.973 121.223 0.042 0.000 2.472 183 L HA 0.033 4.371 4.340 -0.004 0.000 0.260 183 L C 1.472 178.343 176.870 0.002 0.000 1.209 183 L CA -0.254 54.605 54.840 0.032 0.000 0.817 183 L CB 0.329 42.404 42.059 0.026 0.000 1.106 183 L HN 0.869 nan 8.230 nan 0.000 0.479 184 Q N 0.791 120.592 119.800 0.002 0.000 2.124 184 Q HA -0.174 4.163 4.340 -0.004 0.000 0.202 184 Q C 1.872 177.859 176.000 -0.022 0.000 0.977 184 Q CA 2.480 58.277 55.803 -0.010 0.000 0.850 184 Q CB -0.260 28.476 28.738 -0.004 0.000 0.901 184 Q HN 0.871 nan 8.270 nan 0.000 0.429 185 T N -2.287 112.254 114.554 -0.023 0.000 2.962 185 T HA -0.090 4.258 4.350 -0.004 0.000 0.270 185 T C 1.157 175.811 174.700 -0.077 0.000 1.088 185 T CA 1.144 63.221 62.100 -0.037 0.000 1.127 185 T CB -0.219 68.628 68.868 -0.034 0.000 0.883 185 T HN 0.184 nan 8.240 nan 0.000 0.493 186 D N 1.925 122.266 120.400 -0.097 0.000 2.123 186 D HA 0.103 4.741 4.640 -0.004 0.000 0.200 186 D C 2.515 178.696 176.300 -0.200 0.000 0.976 186 D CA 1.393 55.283 54.000 -0.183 0.000 0.831 186 D CB -0.608 40.101 40.800 -0.152 0.000 0.974 186 D HN 0.541 nan 8.370 nan 0.000 0.469 187 A N 1.414 124.169 122.820 -0.108 0.000 1.877 187 A HA -0.211 4.106 4.320 -0.004 0.000 0.216 187 A C 1.981 179.538 177.584 -0.045 0.000 1.186 187 A CA 1.486 53.479 52.037 -0.073 0.000 0.620 187 A CB -0.559 18.419 19.000 -0.037 0.000 0.822 187 A HN 0.113 nan 8.150 nan 0.000 0.443 188 N N -0.026 118.656 118.700 -0.030 0.000 2.149 188 N HA -0.181 4.557 4.740 -0.004 0.000 0.188 188 N C 1.868 177.398 175.510 0.034 0.000 1.019 188 N CA 1.690 54.743 53.050 0.005 0.000 0.857 188 N CB -0.483 38.008 38.487 0.007 0.000 0.997 188 N HN 0.689 nan 8.380 nan 0.000 0.426 189 Q N 0.123 119.921 119.800 -0.002 0.000 2.079 189 Q HA 0.039 4.377 4.340 -0.004 0.000 0.200 189 Q C 2.126 178.269 176.000 0.239 0.000 0.974 189 Q CA 0.774 56.632 55.803 0.091 0.000 0.840 189 Q CB -0.020 28.694 28.738 -0.039 0.000 0.898 189 Q HN 0.412 nan 8.270 nan 0.000 0.430 190 I N 1.118 121.723 120.570 0.058 0.000 2.179 190 I HA -0.287 3.881 4.170 -0.004 0.000 0.242 190 I C 1.801 178.080 176.117 0.270 0.000 1.088 190 I CA 0.849 62.291 61.300 0.238 0.000 1.357 190 I CB -0.388 37.626 38.000 0.022 0.000 1.051 190 I HN 0.231 nan 8.210 nan 0.000 0.409 191 N N 1.123 119.909 118.700 0.143 0.000 2.188 191 N HA -0.139 4.599 4.740 -0.004 0.000 0.184 191 N C 1.563 177.174 175.510 0.169 0.000 1.018 191 N CA 1.129 54.262 53.050 0.138 0.000 0.858 191 N CB -0.549 37.982 38.487 0.074 0.000 0.989 191 N HN 0.367 nan 8.380 nan 0.000 0.426 192 N N 1.148 119.945 118.700 0.161 0.000 2.084 192 N HA -0.110 4.627 4.740 -0.004 0.000 0.190 192 N C 1.794 177.397 175.510 0.154 0.000 1.030 192 N CA 0.438 53.574 53.050 0.142 0.000 0.849 192 N CB -0.593 37.974 38.487 0.133 0.000 1.012 192 N HN 0.168 nan 8.380 nan 0.000 0.423 193 L N -0.280 121.080 121.223 0.228 0.000 2.046 193 L HA -0.077 4.260 4.340 -0.004 0.000 0.208 193 L C 0.897 177.793 176.870 0.044 0.000 1.077 193 L CA 1.576 56.501 54.840 0.143 0.000 0.747 193 L CB -0.523 41.669 42.059 0.221 0.000 0.896 193 L HN 0.156 nan 8.230 nan 0.000 0.432 194 Y N -0.446 119.909 120.300 0.091 0.000 2.537 194 Y HA 0.076 4.625 4.550 -0.001 0.000 0.303 194 Y C 2.080 178.009 175.900 0.047 0.000 1.176 194 Y CA 0.456 58.596 58.100 0.067 0.000 1.273 194 Y CB -0.814 37.691 38.460 0.076 0.000 1.110 194 Y HN 0.167 nan 8.280 nan 0.000 0.518 195 T N -1.476 113.152 114.554 0.124 0.000 2.684 195 T HA -0.248 4.100 4.350 -0.004 0.000 0.267 195 T C 1.671 176.405 174.700 0.057 0.000 1.036 195 T CA 2.018 64.169 62.100 0.085 0.000 1.148 195 T CB -0.258 68.644 68.868 0.058 0.000 0.863 195 T HN 0.512 nan 8.240 nan 0.000 0.436 196 N N 0.493 119.207 118.700 0.023 0.000 2.142 196 N HA -0.086 4.651 4.740 -0.004 0.000 0.186 196 N C 2.065 177.590 175.510 0.026 0.000 1.023 196 N CA 0.807 53.861 53.050 0.008 0.000 0.852 196 N CB 0.007 38.479 38.487 -0.024 0.000 0.998 196 N HN 0.328 nan 8.380 nan 0.000 0.424 197 E N 0.550 120.776 120.200 0.042 0.000 2.047 197 E HA -0.040 4.308 4.350 -0.004 0.000 0.191 197 E C 0.416 177.089 176.600 0.122 0.000 0.987 197 E CA 0.634 57.090 56.400 0.093 0.000 0.799 197 E CB -0.160 29.645 29.700 0.175 0.000 0.752 197 E HN 0.341 nan 8.360 nan 0.000 0.449 198 c N 2.800 121.489 118.600 0.148 0.000 2.146 198 c HA 0.338 4.906 4.570 -0.004 0.000 0.338 198 c C 0.583 174.715 174.090 0.071 0.000 1.074 198 c CA -0.912 55.477 56.329 0.100 0.000 1.527 198 c CB -0.851 41.715 42.510 0.093 0.000 1.915 198 c HN 0.045 nan 8.230 nan 0.000 0.453 199 S N 4.120 119.851 115.700 0.051 0.000 4.120 199 S HA 0.233 4.700 4.470 -0.004 0.000 0.215 199 S C 0.290 174.909 174.600 0.033 0.000 1.347 199 S CA -0.176 58.047 58.200 0.039 0.000 0.889 199 S CB -0.588 62.629 63.200 0.029 0.000 1.585 199 S HN 0.773 nan 8.310 nan 0.000 0.447 200 L N 0.000 121.245 121.223 0.037 0.000 2.949 200 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 200 L CA 0.000 54.858 54.840 0.030 0.000 0.813 200 L CB 0.000 42.078 42.059 0.031 0.000 0.961 200 L HN 0.000 nan 8.230 nan 0.000 0.502