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 2eij_1_B DATA FIRST_RESID 2 DATA SEQUENCE AYPMQLGFQD ATSPIMEELL HFHDHTLMIV FLISSLVLYI ISLMLTTKLT DATA SEQUENCE HTSTMDAQEV ETIWTILPAI ILILIALPSL RILYMMDEIN NPSLTVKTMG DATA SEQUENCE HQWYWSYEYT DYEDLSFDSY MIPTSELKPG ELRLLEVDNR VVLPMEMTIR DATA SEQUENCE MLVSSEDVLH SWAVPSLGLK TDAIPGRLNQ TTLMSSRPGL YYGQCSEICG DATA SEQUENCE SNHSFMPIVL ELVPLKYFEK WSASML 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.492 177.584 -0.153 0.000 1.274 2 A CA 0.000 51.901 52.037 -0.227 0.000 0.836 2 A CB 0.000 18.863 19.000 -0.229 0.000 0.831 3 Y N -0.808 119.475 120.300 -0.028 0.000 2.587 3 Y HA 0.836 5.386 4.550 0.000 0.000 0.337 3 Y C -2.725 173.159 175.900 -0.026 0.000 1.065 3 Y CA -3.418 54.663 58.100 -0.031 0.000 1.126 3 Y CB -0.236 38.212 38.460 -0.020 0.000 1.279 3 Y HN 0.425 nan 8.280 nan 0.000 0.489 4 P HA 0.057 nan 4.420 nan 0.000 0.264 4 P C -0.332 177.038 177.300 0.117 0.000 1.183 4 P CA 0.674 63.825 63.100 0.085 0.000 0.763 4 P CB 0.192 31.935 31.700 0.072 0.000 0.807 5 M N -1.387 118.236 119.600 0.039 0.000 2.751 5 M HA -0.277 4.203 4.480 0.000 0.000 0.199 5 M C 0.269 176.594 176.300 0.042 0.000 0.550 5 M CA 0.810 56.133 55.300 0.038 0.000 0.640 5 M CB -1.505 31.131 32.600 0.060 0.000 2.351 5 M HN 0.518 nan 8.290 nan 0.000 0.613 6 Q N 0.943 120.706 119.800 -0.062 0.000 2.337 6 Q HA 0.235 4.575 4.340 0.000 0.000 0.270 6 Q C 0.740 176.679 176.000 -0.102 0.000 1.002 6 Q CA 0.036 55.736 55.803 -0.172 0.000 0.888 6 Q CB 0.756 29.084 28.738 -0.683 0.000 1.222 6 Q HN 0.606 nan 8.270 nan 0.000 0.400 7 L N 2.601 123.803 121.223 -0.035 0.000 2.362 7 L HA 0.321 4.661 4.340 0.000 0.000 0.204 7 L C 1.137 177.957 176.870 -0.083 0.000 1.060 7 L CA 0.497 55.317 54.840 -0.034 0.000 0.827 7 L CB -0.019 42.055 42.059 0.025 0.000 1.027 7 L HN 0.750 nan 8.230 nan 0.000 0.474 8 G N -1.016 107.745 108.800 -0.065 0.000 3.008 8 G HA2 0.384 4.344 3.960 0.000 0.000 0.181 8 G HA3 0.384 4.344 3.960 0.000 0.000 0.181 8 G C -0.827 173.964 174.900 -0.182 0.000 1.309 8 G CA -0.630 44.390 45.100 -0.133 0.000 1.009 8 G HN -0.161 nan 8.290 nan 0.000 0.584 9 F N 0.739 120.647 119.950 -0.070 0.000 2.496 9 F HA 0.209 4.736 4.527 0.000 0.000 0.344 9 F C 1.420 177.194 175.800 -0.042 0.000 1.155 9 F CA -0.075 57.873 58.000 -0.087 0.000 1.302 9 F CB 0.731 39.672 39.000 -0.099 0.000 1.159 9 F HN 0.227 nan 8.300 nan 0.000 0.595 10 Q N 1.346 121.257 119.800 0.185 0.000 2.432 10 Q HA -0.001 4.339 4.340 0.000 0.000 0.264 10 Q C -0.785 175.305 176.000 0.150 0.000 1.035 10 Q CA -0.447 55.433 55.803 0.127 0.000 0.908 10 Q CB 0.376 29.172 28.738 0.097 0.000 1.280 10 Q HN 0.443 nan 8.270 nan 0.000 0.455 11 D N 0.889 121.391 120.400 0.169 0.000 2.488 11 D HA 0.109 4.749 4.640 0.000 0.000 0.238 11 D C -0.538 175.801 176.300 0.066 0.000 1.138 11 D CA 0.244 54.317 54.000 0.121 0.000 0.873 11 D CB 0.549 41.427 40.800 0.129 0.000 1.183 11 D HN 0.554 nan 8.370 nan 0.000 0.458 12 A N 2.375 125.203 122.820 0.012 0.000 2.524 12 A HA 0.208 4.528 4.320 0.000 0.000 0.250 12 A C 1.166 178.725 177.584 -0.042 0.000 1.078 12 A CA 0.103 52.116 52.037 -0.041 0.000 0.761 12 A CB 0.209 19.167 19.000 -0.070 0.000 1.012 12 A HN 0.582 nan 8.150 nan 0.000 0.500 13 T N 1.176 115.668 114.554 -0.104 0.000 3.023 13 T HA 0.126 4.476 4.350 0.000 0.000 0.249 13 T C 0.957 175.547 174.700 -0.184 0.000 1.050 13 T CA 0.964 62.946 62.100 -0.197 0.000 1.088 13 T CB -0.083 68.500 68.868 -0.475 0.000 0.946 13 T HN 0.936 nan 8.240 nan 0.000 0.480 14 S N 0.754 116.366 115.700 -0.147 0.000 2.648 14 S HA 0.497 4.967 4.470 0.000 0.000 0.305 14 S C -2.529 172.027 174.600 -0.073 0.000 1.094 14 S CA -1.550 56.583 58.200 -0.112 0.000 0.983 14 S CB 2.116 65.247 63.200 -0.116 0.000 1.101 14 S HN -0.208 nan 8.310 nan 0.000 0.514 15 P HA -0.033 nan 4.420 nan 0.000 0.218 15 P C 1.355 178.639 177.300 -0.026 0.000 1.148 15 P CA 0.580 63.665 63.100 -0.024 0.000 0.822 15 P CB 0.035 31.725 31.700 -0.017 0.000 0.784 16 I N -1.363 119.180 120.570 -0.045 0.000 2.202 16 I HA -0.180 3.990 4.170 0.000 0.000 0.242 16 I C 2.089 178.160 176.117 -0.076 0.000 1.091 16 I CA 1.660 62.929 61.300 -0.052 0.000 1.368 16 I CB -1.070 36.896 38.000 -0.057 0.000 1.058 16 I HN 0.036 nan 8.210 nan 0.000 0.410 17 M N 1.020 120.559 119.600 -0.101 0.000 2.213 17 M HA -0.200 4.280 4.480 0.000 0.000 0.263 17 M C 1.981 178.187 176.300 -0.157 0.000 1.062 17 M CA 1.692 56.902 55.300 -0.151 0.000 1.105 17 M CB -0.540 31.970 32.600 -0.149 0.000 1.385 17 M HN 0.179 nan 8.290 nan 0.000 0.417 18 E N -0.735 119.404 120.200 -0.101 0.000 2.077 18 E HA -0.240 4.110 4.350 0.000 0.000 0.193 18 E C 1.967 178.512 176.600 -0.090 0.000 0.989 18 E CA 1.379 57.716 56.400 -0.105 0.000 0.800 18 E CB -0.212 29.493 29.700 0.008 0.000 0.746 18 E HN 0.475 nan 8.360 nan 0.000 0.452 19 E N 1.006 121.216 120.200 0.017 0.000 2.085 19 E HA -0.158 4.192 4.350 0.000 0.000 0.194 19 E C 1.938 178.585 176.600 0.079 0.000 0.994 19 E CA 0.958 57.412 56.400 0.091 0.000 0.801 19 E CB -0.141 29.580 29.700 0.035 0.000 0.743 19 E HN 0.207 nan 8.360 nan 0.000 0.453 20 L N -0.268 120.944 121.223 -0.018 0.000 2.093 20 L HA -0.140 4.200 4.340 0.000 0.000 0.208 20 L C 2.406 179.251 176.870 -0.041 0.000 1.085 20 L CA 0.710 55.545 54.840 -0.007 0.000 0.755 20 L CB -0.426 41.521 42.059 -0.185 0.000 0.904 20 L HN 0.204 nan 8.230 nan 0.000 0.435 21 L N -1.059 120.051 121.223 -0.187 0.000 2.017 21 L HA -0.240 4.100 4.340 0.000 0.000 0.208 21 L C 2.799 179.649 176.870 -0.035 0.000 1.073 21 L CA 1.141 55.890 54.840 -0.151 0.000 0.745 21 L CB -0.949 40.952 42.059 -0.263 0.000 0.894 21 L HN 0.366 nan 8.230 nan 0.000 0.432 22 H N -1.007 118.135 119.070 0.120 0.000 2.389 22 H HA -0.184 4.372 4.556 0.000 0.000 0.299 22 H C 2.094 177.533 175.328 0.185 0.000 1.081 22 H CA 1.640 57.765 56.048 0.129 0.000 1.345 22 H CB -0.485 29.332 29.762 0.092 0.000 1.393 22 H HN 0.341 nan 8.280 nan 0.000 0.520 23 F N 1.163 121.215 119.950 0.170 0.000 2.186 23 F HA -0.203 4.324 4.527 0.000 0.000 0.299 23 F C 2.893 178.822 175.800 0.215 0.000 1.090 23 F CA 1.344 59.443 58.000 0.165 0.000 1.307 23 F CB -0.128 38.936 39.000 0.106 0.000 1.019 23 F HN 0.205 nan 8.300 nan 0.000 0.489 24 H N -0.176 118.841 119.070 -0.090 0.000 2.389 24 H HA -0.148 4.408 4.556 0.000 0.000 0.299 24 H C 1.473 176.758 175.328 -0.072 0.000 1.081 24 H CA 1.759 57.733 56.048 -0.124 0.000 1.345 24 H CB -0.181 29.681 29.762 0.168 0.000 1.393 24 H HN 0.257 nan 8.280 nan 0.000 0.520 25 D N -0.215 120.157 120.400 -0.046 0.000 2.104 25 D HA -0.167 4.473 4.640 0.000 0.000 0.194 25 D C 2.149 178.407 176.300 -0.070 0.000 0.994 25 D CA 1.456 55.422 54.000 -0.057 0.000 0.830 25 D CB -0.606 40.259 40.800 0.108 0.000 0.959 25 D HN 0.559 nan 8.370 nan 0.000 0.452 26 H N 0.300 119.305 119.070 -0.107 0.000 2.290 26 H HA -0.087 4.469 4.556 0.000 0.000 0.298 26 H C 1.778 176.995 175.328 -0.185 0.000 1.087 26 H CA 2.604 58.599 56.048 -0.089 0.000 1.291 26 H CB -0.335 29.427 29.762 -0.000 0.000 1.369 26 H HN -0.019 nan 8.280 nan 0.000 0.492 27 T N 0.970 115.263 114.554 -0.436 0.000 2.777 27 T HA -0.114 4.236 4.350 0.000 0.000 0.266 27 T C 2.032 176.468 174.700 -0.441 0.000 1.040 27 T CA 1.133 62.929 62.100 -0.507 0.000 1.141 27 T CB -0.455 68.070 68.868 -0.572 0.000 0.868 27 T HN 0.207 nan 8.240 nan 0.000 0.444 28 L N 1.055 121.961 121.223 -0.527 0.000 2.131 28 L HA 0.079 4.419 4.340 0.000 0.000 0.210 28 L C 2.315 178.898 176.870 -0.477 0.000 1.092 28 L CA 1.576 56.045 54.840 -0.618 0.000 0.759 28 L CB -0.669 40.916 42.059 -0.790 0.000 0.903 28 L HN 0.258 nan 8.230 nan 0.000 0.435 29 M N -1.205 118.257 119.600 -0.230 0.000 2.117 29 M HA -0.245 4.235 4.480 0.000 0.000 0.262 29 M C 2.196 178.468 176.300 -0.048 0.000 1.065 29 M CA 2.016 57.303 55.300 -0.022 0.000 1.114 29 M CB -0.171 32.421 32.600 -0.013 0.000 1.361 29 M HN 0.320 nan 8.290 nan 0.000 0.408 30 I N -0.542 119.930 120.570 -0.164 0.000 2.226 30 I HA -0.275 3.895 4.170 0.000 0.000 0.245 30 I C 2.240 178.289 176.117 -0.114 0.000 1.100 30 I CA 1.011 62.226 61.300 -0.142 0.000 1.374 30 I CB -0.447 37.423 38.000 -0.216 0.000 1.057 30 I HN 0.140 nan 8.210 nan 0.000 0.413 31 V N 0.575 120.372 119.914 -0.196 0.000 2.343 31 V HA -0.293 3.827 4.120 0.000 0.000 0.247 31 V C 2.237 178.275 176.094 -0.093 0.000 1.051 31 V CA 2.012 64.196 62.300 -0.194 0.000 1.036 31 V CB -0.639 30.989 31.823 -0.325 0.000 0.654 31 V HN 0.296 nan 8.190 nan 0.000 0.451 32 F N -1.234 118.672 119.950 -0.074 0.000 2.102 32 F HA -0.196 4.331 4.527 0.000 0.000 0.298 32 F C 2.300 178.074 175.800 -0.043 0.000 1.105 32 F CA 0.879 58.846 58.000 -0.055 0.000 1.239 32 F CB -0.281 38.685 39.000 -0.057 0.000 0.991 32 F HN 0.123 nan 8.300 nan 0.000 0.474 33 L N 0.590 121.911 121.223 0.162 0.000 1.971 33 L HA -0.261 4.079 4.340 0.000 0.000 0.215 33 L C 2.222 179.124 176.870 0.054 0.000 1.072 33 L CA 1.839 56.724 54.840 0.075 0.000 0.758 33 L CB -1.129 40.952 42.059 0.037 0.000 0.889 33 L HN 0.125 nan 8.230 nan 0.000 0.433 34 I N -0.937 119.652 120.570 0.032 0.000 2.226 34 I HA -0.297 3.873 4.170 0.000 0.000 0.245 34 I C 2.496 178.630 176.117 0.029 0.000 1.100 34 I CA 1.409 62.721 61.300 0.020 0.000 1.374 34 I CB -0.415 37.581 38.000 -0.007 0.000 1.057 34 I HN 0.340 nan 8.210 nan 0.000 0.413 35 S N 0.288 116.013 115.700 0.042 0.000 2.383 35 S HA -0.153 4.317 4.470 0.000 0.000 0.227 35 S C 2.122 176.760 174.600 0.063 0.000 1.026 35 S CA 1.079 59.307 58.200 0.047 0.000 0.981 35 S CB -0.710 62.527 63.200 0.061 0.000 0.818 35 S HN 0.555 nan 8.310 nan 0.000 0.472 36 S N 2.178 117.925 115.700 0.080 0.000 2.387 36 S HA 0.053 4.523 4.470 0.000 0.000 0.226 36 S C 1.846 176.507 174.600 0.101 0.000 1.026 36 S CA 0.770 59.014 58.200 0.074 0.000 0.972 36 S CB -0.843 62.385 63.200 0.045 0.000 0.814 36 S HN 0.385 nan 8.310 nan 0.000 0.477 37 L N 1.840 123.117 121.223 0.090 0.000 2.046 37 L HA 0.022 4.362 4.340 0.000 0.000 0.208 37 L C 2.486 179.433 176.870 0.127 0.000 1.077 37 L CA 1.457 56.374 54.840 0.127 0.000 0.747 37 L CB -0.620 41.489 42.059 0.083 0.000 0.896 37 L HN 0.229 nan 8.230 nan 0.000 0.432 38 V N -0.539 119.413 119.914 0.062 0.000 2.295 38 V HA -0.270 3.850 4.120 0.000 0.000 0.246 38 V C 2.454 178.560 176.094 0.020 0.000 1.049 38 V CA 1.759 64.070 62.300 0.018 0.000 1.024 38 V CB -0.633 31.184 31.823 -0.010 0.000 0.648 38 V HN 0.519 nan 8.190 nan 0.000 0.447 39 L N -0.607 120.644 121.223 0.047 0.000 2.046 39 L HA -0.195 4.145 4.340 0.000 0.000 0.208 39 L C 2.286 179.189 176.870 0.055 0.000 1.077 39 L CA 2.159 57.024 54.840 0.042 0.000 0.747 39 L CB -0.955 41.140 42.059 0.059 0.000 0.896 39 L HN 0.463 nan 8.230 nan 0.000 0.432 40 Y N 0.223 120.519 120.300 -0.006 0.000 2.114 40 Y HA -0.245 4.305 4.550 0.000 0.000 0.284 40 Y C 2.371 178.270 175.900 -0.002 0.000 1.143 40 Y CA 2.144 60.242 58.100 -0.003 0.000 1.135 40 Y CB -0.488 37.972 38.460 -0.000 0.000 0.980 40 Y HN 0.226 nan 8.280 nan 0.000 0.499 41 I N -0.224 120.235 120.570 -0.185 0.000 2.264 41 I HA -0.339 3.831 4.170 0.000 0.000 0.248 41 I C 2.432 178.430 176.117 -0.198 0.000 1.111 41 I CA 1.385 62.545 61.300 -0.232 0.000 1.382 41 I CB -0.430 37.534 38.000 -0.060 0.000 1.060 41 I HN 0.275 nan 8.210 nan 0.000 0.418 42 I N 0.582 121.073 120.570 -0.131 0.000 2.127 42 I HA -0.333 3.837 4.170 0.000 0.000 0.241 42 I C 2.831 178.874 176.117 -0.123 0.000 1.075 42 I CA 1.976 63.216 61.300 -0.101 0.000 1.334 42 I CB -0.370 37.592 38.000 -0.063 0.000 1.040 42 I HN 0.358 nan 8.210 nan 0.000 0.405 43 S N 1.016 116.625 115.700 -0.151 0.000 2.399 43 S HA -0.205 4.265 4.470 0.000 0.000 0.231 43 S C 1.998 176.482 174.600 -0.194 0.000 1.022 43 S CA 1.021 59.136 58.200 -0.143 0.000 0.983 43 S CB -0.743 62.393 63.200 -0.107 0.000 0.803 43 S HN 0.376 nan 8.310 nan 0.000 0.480 44 L N 1.030 122.052 121.223 -0.336 0.000 2.056 44 L HA 0.099 4.439 4.340 0.000 0.000 0.207 44 L C 2.474 179.255 176.870 -0.148 0.000 1.078 44 L CA 1.741 56.403 54.840 -0.296 0.000 0.749 44 L CB -0.634 41.162 42.059 -0.439 0.000 0.901 44 L HN 0.234 nan 8.230 nan 0.000 0.433 45 M N -1.028 118.497 119.600 -0.126 0.000 2.296 45 M HA -0.114 4.366 4.480 0.000 0.000 0.265 45 M C 2.016 178.285 176.300 -0.052 0.000 1.064 45 M CA 1.447 56.706 55.300 -0.069 0.000 1.109 45 M CB -0.975 31.589 32.600 -0.060 0.000 1.396 45 M HN 0.280 nan 8.290 nan 0.000 0.430 46 L N -0.137 121.049 121.223 -0.061 0.000 2.592 46 L HA 0.037 4.377 4.340 0.000 0.000 0.227 46 L C 1.022 177.871 176.870 -0.035 0.000 1.127 46 L CA 0.333 55.148 54.840 -0.043 0.000 0.884 46 L CB -0.446 41.587 42.059 -0.043 0.000 1.065 46 L HN 0.305 nan 8.230 nan 0.000 0.457 47 T N -4.433 110.097 114.554 -0.040 0.000 3.308 47 T HA 0.196 4.546 4.350 0.000 0.000 0.270 47 T C 0.237 174.928 174.700 -0.016 0.000 0.992 47 T CA -0.313 61.771 62.100 -0.027 0.000 0.931 47 T CB 0.263 69.112 68.868 -0.031 0.000 1.142 47 T HN 0.008 nan 8.240 nan 0.000 0.525 48 T N 0.270 114.817 114.554 -0.012 0.000 2.956 48 T HA 0.415 4.765 4.350 0.000 0.000 0.312 48 T C 0.128 174.829 174.700 0.001 0.000 1.151 48 T CA -0.726 61.372 62.100 -0.003 0.000 1.024 48 T CB 1.456 70.323 68.868 -0.000 0.000 1.140 48 T HN -0.135 nan 8.240 nan 0.000 0.473 49 K N 2.699 123.101 120.400 0.003 0.000 2.400 49 K HA 0.276 4.596 4.320 0.000 0.000 0.194 49 K C 0.776 177.382 176.600 0.010 0.000 1.033 49 K CA 0.134 56.425 56.287 0.005 0.000 1.021 49 K CB -0.176 32.327 32.500 0.004 0.000 0.808 49 K HN 0.581 nan 8.250 nan 0.000 0.505 50 L N 2.141 123.371 121.223 0.012 0.000 2.456 50 L HA 0.033 4.373 4.340 0.000 0.000 0.272 50 L C 0.796 177.684 176.870 0.030 0.000 1.189 50 L CA 0.194 55.044 54.840 0.017 0.000 0.846 50 L CB 0.341 42.410 42.059 0.016 0.000 1.111 50 L HN 0.111 nan 8.230 nan 0.000 0.475 51 T N -1.248 113.330 114.554 0.039 0.000 2.906 51 T HA 0.443 4.793 4.350 0.000 0.000 0.295 51 T C -0.841 173.933 174.700 0.124 0.000 1.075 51 T CA -0.742 61.397 62.100 0.066 0.000 1.005 51 T CB 1.884 70.781 68.868 0.047 0.000 1.136 51 T HN 0.763 nan 8.240 nan 0.000 0.498 52 H N 0.809 119.882 119.070 0.005 0.000 3.093 52 H HA 0.322 4.878 4.556 0.000 0.000 0.311 52 H C 0.205 175.538 175.328 0.008 0.000 1.294 52 H CA -0.469 55.583 56.048 0.007 0.000 1.628 52 H CB 0.944 30.711 29.762 0.008 0.000 1.874 52 H HN 0.899 nan 8.280 nan 0.000 0.574 53 T N 0.419 115.062 114.554 0.148 0.000 3.069 53 T HA 0.120 4.470 4.350 0.000 0.000 0.252 53 T C 0.879 175.590 174.700 0.019 0.000 1.053 53 T CA 0.134 62.257 62.100 0.037 0.000 0.964 53 T CB 0.154 69.043 68.868 0.036 0.000 1.005 53 T HN 0.388 nan 8.240 nan 0.000 0.532 54 S N 1.465 117.215 115.700 0.083 0.000 2.624 54 S HA 0.366 4.836 4.470 0.000 0.000 0.263 54 S C 0.184 174.764 174.600 -0.033 0.000 1.287 54 S CA -0.659 57.576 58.200 0.058 0.000 0.990 54 S CB 0.145 63.428 63.200 0.138 0.000 0.950 54 S HN 0.258 nan 8.310 nan 0.000 0.561 55 T N 2.496 117.046 114.554 -0.007 0.000 2.871 55 T HA 0.154 4.504 4.350 0.000 0.000 0.296 55 T C 0.004 174.677 174.700 -0.045 0.000 0.998 55 T CA 0.603 62.687 62.100 -0.027 0.000 1.162 55 T CB -0.496 68.370 68.868 -0.003 0.000 0.947 55 T HN 0.469 nan 8.240 nan 0.000 0.536 56 M N 3.075 122.628 119.600 -0.078 0.000 2.336 56 M HA 0.281 4.761 4.480 0.000 0.000 0.342 56 M C 0.333 176.613 176.300 -0.032 0.000 1.128 56 M CA -0.783 54.471 55.300 -0.077 0.000 1.016 56 M CB 1.337 33.860 32.600 -0.127 0.000 1.665 56 M HN 0.508 nan 8.290 nan 0.000 0.445 57 D N 1.569 121.956 120.400 -0.021 0.000 2.351 57 D HA 0.299 4.939 4.640 0.000 0.000 0.251 57 D C 0.030 176.302 176.300 -0.047 0.000 1.137 57 D CA 0.145 54.129 54.000 -0.025 0.000 0.879 57 D CB 1.673 42.460 40.800 -0.021 0.000 1.181 57 D HN 0.789 nan 8.370 nan 0.000 0.448 58 A N 3.739 126.530 122.820 -0.048 0.000 1.993 58 A HA -0.058 4.262 4.320 0.000 0.000 0.207 58 A C 1.330 178.834 177.584 -0.133 0.000 1.224 58 A CA 0.121 52.110 52.037 -0.080 0.000 0.749 58 A CB -0.005 18.986 19.000 -0.014 0.000 0.884 58 A HN 0.510 nan 8.150 nan 0.000 0.467 59 Q N 1.122 120.869 119.800 -0.088 0.000 2.903 59 Q HA 0.173 4.513 4.340 0.000 0.000 0.243 59 Q C -0.051 175.881 176.000 -0.112 0.000 1.366 59 Q CA 1.163 56.911 55.803 -0.092 0.000 0.898 59 Q CB -0.578 28.129 28.738 -0.053 0.000 1.718 59 Q HN 0.744 nan 8.270 nan 0.000 0.557 60 E N -1.224 118.871 120.200 -0.175 0.000 1.964 60 E HA -0.025 4.325 4.350 0.000 0.000 0.242 60 E C 0.652 177.096 176.600 -0.260 0.000 1.079 60 E CA 0.334 56.633 56.400 -0.168 0.000 1.600 60 E CB -0.612 29.014 29.700 -0.123 0.000 3.831 60 E HN 0.088 nan 8.360 nan 0.000 0.963 61 V N 1.683 121.356 119.914 -0.401 0.000 2.951 61 V HA -0.022 4.098 4.120 0.000 0.000 0.255 61 V C 1.442 176.892 176.094 -1.073 0.000 1.088 61 V CA 1.782 63.686 62.300 -0.659 0.000 1.109 61 V CB -0.054 31.316 31.823 -0.756 0.000 0.724 61 V HN 0.289 nan 8.190 nan 0.000 0.471 62 E N -0.424 119.257 120.200 -0.866 0.000 2.268 62 E HA -0.146 4.204 4.350 0.000 0.000 0.195 62 E C 2.068 178.466 176.600 -0.336 0.000 0.995 62 E CA 1.516 57.478 56.400 -0.729 0.000 0.836 62 E CB -0.119 29.424 29.700 -0.260 0.000 0.763 62 E HN 0.585 nan 8.360 nan 0.000 0.491 63 T N 1.623 116.021 114.554 -0.261 0.000 2.770 63 T HA -0.084 4.266 4.350 0.000 0.000 0.263 63 T C 1.928 176.579 174.700 -0.081 0.000 1.039 63 T CA 0.562 62.590 62.100 -0.120 0.000 1.142 63 T CB 0.029 68.839 68.868 -0.097 0.000 0.868 63 T HN 0.048 nan 8.240 nan 0.000 0.435 64 I N 1.051 121.542 120.570 -0.131 0.000 2.142 64 I HA -0.104 4.066 4.170 0.000 0.000 0.240 64 I C 1.997 178.178 176.117 0.107 0.000 1.078 64 I CA 1.051 62.334 61.300 -0.028 0.000 1.343 64 I CB -1.477 36.498 38.000 -0.041 0.000 1.046 64 I HN 0.604 nan 8.210 nan 0.000 0.405 65 W N 0.678 121.984 121.300 0.010 0.000 3.468 65 W HA 0.312 4.972 4.660 0.000 0.000 0.352 65 W C 1.253 177.777 176.519 0.009 0.000 1.212 65 W CA -0.103 57.248 57.345 0.010 0.000 1.770 65 W CB -1.328 28.138 29.460 0.009 0.000 1.005 65 W HN -0.157 nan 8.180 nan 0.000 0.766 66 T N -0.315 114.380 114.554 0.235 0.000 3.177 66 T HA 0.089 4.439 4.350 0.000 0.000 0.262 66 T C 1.675 176.433 174.700 0.097 0.000 0.959 66 T CA 0.362 62.558 62.100 0.159 0.000 0.996 66 T CB 0.057 68.997 68.868 0.119 0.000 1.185 66 T HN -0.072 nan 8.240 nan 0.000 0.486 67 I N 1.831 122.445 120.570 0.073 0.000 2.286 67 I HA 0.027 4.197 4.170 0.000 0.000 0.245 67 I C 2.170 178.324 176.117 0.061 0.000 1.104 67 I CA 1.062 62.394 61.300 0.053 0.000 1.397 67 I CB -1.049 36.970 38.000 0.033 0.000 1.072 67 I HN 0.233 nan 8.210 nan 0.000 0.417 68 L N 1.029 122.298 121.223 0.076 0.000 1.994 68 L HA -0.125 4.215 4.340 0.000 0.000 0.208 68 L C -0.261 176.649 176.870 0.067 0.000 1.071 68 L CA 2.459 57.343 54.840 0.073 0.000 0.745 68 L CB -2.041 40.071 42.059 0.089 0.000 0.892 68 L HN 0.118 nan 8.230 nan 0.000 0.431 69 P HA -0.160 nan 4.420 nan 0.000 0.216 69 P C 1.482 178.813 177.300 0.051 0.000 1.150 69 P CA 1.770 64.904 63.100 0.058 0.000 0.837 69 P CB -0.056 31.682 31.700 0.064 0.000 0.786 70 A N -0.648 122.205 122.820 0.055 0.000 1.902 70 A HA -0.188 4.132 4.320 0.000 0.000 0.217 70 A C 2.200 179.813 177.584 0.048 0.000 1.181 70 A CA 1.473 53.539 52.037 0.049 0.000 0.623 70 A CB -1.603 17.425 19.000 0.047 0.000 0.818 70 A HN 0.103 nan 8.150 nan 0.000 0.443 71 I N -0.403 120.195 120.570 0.048 0.000 2.179 71 I HA -0.259 3.911 4.170 0.000 0.000 0.242 71 I C 2.293 178.442 176.117 0.052 0.000 1.088 71 I CA 1.377 62.706 61.300 0.048 0.000 1.357 71 I CB -0.363 37.664 38.000 0.045 0.000 1.051 71 I HN 0.303 nan 8.210 nan 0.000 0.409 72 I N 0.538 121.136 120.570 0.046 0.000 2.264 72 I HA -0.309 3.861 4.170 0.000 0.000 0.248 72 I C 2.454 178.598 176.117 0.046 0.000 1.111 72 I CA 1.435 62.757 61.300 0.038 0.000 1.382 72 I CB -0.275 37.738 38.000 0.021 0.000 1.060 72 I HN 0.215 nan 8.210 nan 0.000 0.418 73 L N 0.237 121.488 121.223 0.048 0.000 2.083 73 L HA -0.203 4.137 4.340 0.000 0.000 0.209 73 L C 2.489 179.406 176.870 0.079 0.000 1.083 73 L CA 1.433 56.308 54.840 0.058 0.000 0.752 73 L CB -0.410 41.679 42.059 0.050 0.000 0.899 73 L HN 0.228 nan 8.230 nan 0.000 0.433 74 I N -0.794 119.819 120.570 0.073 0.000 2.315 74 I HA -0.272 3.898 4.170 0.000 0.000 0.248 74 I C 2.165 178.346 176.117 0.106 0.000 1.117 74 I CA 0.755 62.102 61.300 0.077 0.000 1.404 74 I CB -0.151 37.885 38.000 0.060 0.000 1.071 74 I HN 0.194 nan 8.210 nan 0.000 0.419 75 L N 0.201 121.495 121.223 0.119 0.000 2.362 75 L HA -0.098 4.242 4.340 0.000 0.000 0.219 75 L C 2.128 179.185 176.870 0.311 0.000 1.134 75 L CA 1.701 56.649 54.840 0.181 0.000 0.807 75 L CB -0.530 41.623 42.059 0.157 0.000 0.927 75 L HN 0.216 nan 8.230 nan 0.000 0.447 76 I N -1.914 118.802 120.570 0.243 0.000 2.628 76 I HA -0.066 4.104 4.170 0.000 0.000 0.255 76 I C 2.439 178.766 176.117 0.349 0.000 1.119 76 I CA 0.749 62.254 61.300 0.341 0.000 1.448 76 I CB -0.340 37.774 38.000 0.191 0.000 1.133 76 I HN 0.111 nan 8.210 nan 0.000 0.438 77 A N 1.167 124.107 122.820 0.200 0.000 1.902 77 A HA -0.180 4.140 4.320 0.000 0.000 0.217 77 A C 2.140 179.769 177.584 0.074 0.000 1.181 77 A CA 1.441 53.555 52.037 0.128 0.000 0.623 77 A CB -0.648 18.408 19.000 0.092 0.000 0.818 77 A HN 0.249 nan 8.150 nan 0.000 0.443 78 L N 0.273 121.545 121.223 0.083 0.000 1.971 78 L HA -0.133 4.207 4.340 0.000 0.000 0.215 78 L C -0.151 176.709 176.870 -0.016 0.000 1.072 78 L CA 2.658 57.521 54.840 0.038 0.000 0.758 78 L CB -1.831 40.255 42.059 0.044 0.000 0.889 78 L HN 0.294 nan 8.230 nan 0.000 0.433 79 P HA -0.108 nan 4.420 nan 0.000 0.221 79 P C 1.894 178.922 177.300 -0.453 0.000 1.150 79 P CA 1.356 64.373 63.100 -0.138 0.000 0.800 79 P CB 0.123 31.812 31.700 -0.018 0.000 0.787 80 S N -0.271 115.091 115.700 -0.563 0.000 2.368 80 S HA -0.070 4.400 4.470 0.000 0.000 0.225 80 S C 1.976 176.363 174.600 -0.355 0.000 1.030 80 S CA 0.877 58.594 58.200 -0.805 0.000 0.999 80 S CB -0.833 62.208 63.200 -0.265 0.000 0.844 80 S HN 0.031 nan 8.310 nan 0.000 0.459 81 L N 0.812 121.948 121.223 -0.145 0.000 2.179 81 L HA 0.077 4.418 4.340 0.000 0.000 0.208 81 L C 2.830 179.737 176.870 0.062 0.000 1.096 81 L CA 0.966 55.806 54.840 -0.001 0.000 0.779 81 L CB -0.510 41.611 42.059 0.103 0.000 0.922 81 L HN 0.338 nan 8.230 nan 0.000 0.443 82 R N 1.122 121.611 120.500 -0.017 0.000 2.081 82 R HA -0.155 4.185 4.340 0.000 0.000 0.235 82 R C 2.253 178.538 176.300 -0.025 0.000 1.131 82 R CA 1.492 57.594 56.100 0.004 0.000 0.960 82 R CB -0.182 30.095 30.300 -0.039 0.000 0.856 82 R HN 0.283 nan 8.270 nan 0.000 0.436 83 I N 0.945 121.440 120.570 -0.125 0.000 2.252 83 I HA -0.272 3.898 4.170 0.000 0.000 0.245 83 I C 2.376 178.420 176.117 -0.121 0.000 1.102 83 I CA 0.617 61.837 61.300 -0.134 0.000 1.385 83 I CB -0.282 37.584 38.000 -0.222 0.000 1.064 83 I HN 0.253 nan 8.210 nan 0.000 0.414 84 L N 0.441 121.568 121.223 -0.159 0.000 1.989 84 L HA -0.260 4.080 4.340 0.000 0.000 0.211 84 L C 2.386 179.087 176.870 -0.282 0.000 1.071 84 L CA 2.107 56.808 54.840 -0.232 0.000 0.749 84 L CB -0.818 41.056 42.059 -0.310 0.000 0.890 84 L HN 0.134 nan 8.230 nan 0.000 0.431 85 Y N -1.432 118.830 120.300 -0.062 0.000 2.314 85 Y HA -0.191 4.359 4.550 0.000 0.000 0.293 85 Y C 2.597 178.471 175.900 -0.044 0.000 1.129 85 Y CA 1.601 59.673 58.100 -0.047 0.000 1.201 85 Y CB -0.253 38.182 38.460 -0.043 0.000 0.999 85 Y HN 0.239 nan 8.280 nan 0.000 0.541 86 M N -0.532 119.105 119.600 0.062 0.000 2.117 86 M HA -0.281 4.199 4.480 0.000 0.000 0.262 86 M C 1.979 178.273 176.300 -0.009 0.000 1.065 86 M CA 1.810 57.123 55.300 0.022 0.000 1.114 86 M CB -0.129 32.470 32.600 -0.002 0.000 1.361 86 M HN 0.326 nan 8.290 nan 0.000 0.408 87 M N -0.361 119.213 119.600 -0.042 0.000 2.149 87 M HA -0.247 4.233 4.480 0.000 0.000 0.261 87 M C 1.462 177.735 176.300 -0.045 0.000 1.064 87 M CA 1.920 57.188 55.300 -0.053 0.000 1.102 87 M CB -0.593 31.961 32.600 -0.078 0.000 1.369 87 M HN 0.274 nan 8.290 nan 0.000 0.408 88 D N 0.298 120.668 120.400 -0.051 0.000 2.317 88 D HA -0.038 4.602 4.640 0.000 0.000 0.211 88 D C 0.040 176.343 176.300 0.005 0.000 0.966 88 D CA 0.316 54.295 54.000 -0.034 0.000 0.876 88 D CB 0.198 40.960 40.800 -0.062 0.000 0.927 88 D HN 0.289 nan 8.370 nan 0.000 0.519 89 E N 0.215 120.427 120.200 0.020 0.000 2.534 89 E HA -0.034 4.316 4.350 0.000 0.000 0.264 89 E C 0.141 176.745 176.600 0.007 0.000 0.981 89 E CA 0.026 56.439 56.400 0.023 0.000 0.948 89 E CB 0.754 30.465 29.700 0.018 0.000 0.934 89 E HN 0.306 nan 8.360 nan 0.000 0.459 90 I N 3.787 124.362 120.570 0.008 0.000 2.662 90 I HA -0.128 4.042 4.170 0.000 0.000 0.285 90 I C 1.431 177.547 176.117 -0.002 0.000 1.161 90 I CA 0.481 61.781 61.300 0.001 0.000 1.415 90 I CB -0.023 37.978 38.000 0.002 0.000 1.385 90 I HN 0.587 nan 8.210 nan 0.000 0.552 91 N N 5.265 123.961 118.700 -0.007 0.000 2.317 91 N HA 0.011 4.751 4.740 0.000 0.000 0.199 91 N C -0.393 175.113 175.510 -0.006 0.000 1.145 91 N CA -0.276 52.769 53.050 -0.007 0.000 0.882 91 N CB 0.294 38.773 38.487 -0.012 0.000 1.113 91 N HN 0.570 nan 8.380 nan 0.000 0.486 92 N N 2.599 121.295 118.700 -0.007 0.000 2.441 92 N HA -0.064 4.676 4.740 0.000 0.000 0.292 92 N C -2.593 172.915 175.510 -0.003 0.000 1.378 92 N CA 0.448 53.495 53.050 -0.004 0.000 0.651 92 N CB -0.357 38.132 38.487 0.002 0.000 0.926 92 N HN 0.420 nan 8.380 nan 0.000 0.517 93 P HA 0.199 nan 4.420 nan 0.000 0.274 93 P C 0.177 177.482 177.300 0.009 0.000 1.237 93 P CA -0.272 62.823 63.100 -0.009 0.000 0.793 93 P CB 0.833 32.519 31.700 -0.024 0.000 0.977 94 S N -0.179 115.533 115.700 0.019 0.000 2.503 94 S HA 0.160 4.630 4.470 0.000 0.000 0.215 94 S C 0.586 175.235 174.600 0.082 0.000 1.003 94 S CA 0.111 58.345 58.200 0.056 0.000 0.910 94 S CB -0.284 62.952 63.200 0.061 0.000 0.790 94 S HN 0.455 nan 8.310 nan 0.000 0.514 95 L N 0.713 121.960 121.223 0.040 0.000 2.466 95 L HA 0.589 4.929 4.340 0.000 0.000 0.258 95 L C -1.569 175.292 176.870 -0.016 0.000 0.973 95 L CA 0.041 54.909 54.840 0.048 0.000 0.826 95 L CB 2.118 44.222 42.059 0.075 0.000 1.372 95 L HN -0.197 nan 8.230 nan 0.000 0.409 96 T N 3.206 117.739 114.554 -0.034 0.000 2.812 96 T HA 0.753 5.103 4.350 0.000 0.000 0.282 96 T C -1.175 173.456 174.700 -0.114 0.000 0.990 96 T CA -0.377 61.672 62.100 -0.084 0.000 0.960 96 T CB 1.494 70.309 68.868 -0.089 0.000 0.948 96 T HN 0.411 nan 8.240 nan 0.000 0.438 97 V N 3.875 123.668 119.914 -0.200 0.000 2.656 97 V HA 0.535 4.655 4.120 0.000 0.000 0.307 97 V C -0.269 175.637 176.094 -0.314 0.000 1.051 97 V CA -1.047 61.048 62.300 -0.342 0.000 0.893 97 V CB 2.202 33.699 31.823 -0.544 0.000 0.999 97 V HN 0.709 nan 8.190 nan 0.000 0.426 98 K N 1.370 121.599 120.400 -0.284 0.000 2.156 98 K HA 0.748 5.068 4.320 0.000 0.000 0.254 98 K C -0.597 175.819 176.600 -0.307 0.000 0.950 98 K CA -0.495 55.633 56.287 -0.265 0.000 0.849 98 K CB 2.052 34.445 32.500 -0.178 0.000 1.100 98 K HN 0.725 nan 8.250 nan 0.000 0.434 99 T N 2.216 116.533 114.554 -0.395 0.000 2.921 99 T HA 0.493 4.843 4.350 0.000 0.000 0.297 99 T C -1.281 173.241 174.700 -0.297 0.000 1.013 99 T CA -0.854 60.940 62.100 -0.510 0.000 0.990 99 T CB 0.630 68.981 68.868 -0.863 0.000 1.023 99 T HN 0.305 nan 8.240 nan 0.000 0.447 100 M N 3.749 123.215 119.600 -0.223 0.000 2.227 100 M HA 0.439 4.919 4.480 0.000 0.000 0.335 100 M C 0.717 176.817 176.300 -0.333 0.000 1.053 100 M CA -0.660 54.501 55.300 -0.232 0.000 0.973 100 M CB 0.988 33.437 32.600 -0.252 0.000 1.623 100 M HN 0.794 nan 8.290 nan 0.000 0.434 101 G N 3.033 111.569 108.800 -0.439 0.000 2.444 101 G HA2 0.559 4.519 3.960 0.000 0.000 0.268 101 G HA3 0.559 4.519 3.960 0.000 0.000 0.268 101 G C -0.572 173.486 174.900 -1.404 0.000 1.203 101 G CA -0.156 44.269 45.100 -1.126 0.000 0.835 101 G HN 0.777 nan 8.290 nan 0.000 0.543 102 H N 0.110 118.300 119.070 -1.466 0.000 3.008 102 H HA 0.248 4.804 4.556 0.000 0.000 0.354 102 H C -0.779 173.933 175.328 -1.027 0.000 1.252 102 H CA -0.614 54.792 56.048 -1.069 0.000 1.117 102 H CB 1.908 30.846 29.762 -1.374 0.000 1.857 102 H HN 0.428 nan 8.280 nan 0.000 0.547 103 Q N 1.385 120.810 119.800 -0.626 0.000 2.389 103 Q HA 0.130 4.470 4.340 0.000 0.000 0.244 103 Q C -0.827 174.830 176.000 -0.572 0.000 1.056 103 Q CA -0.046 55.044 55.803 -1.188 0.000 0.908 103 Q CB 0.980 28.749 28.738 -1.615 0.000 1.273 103 Q HN 0.326 nan 8.270 nan 0.000 0.471 104 W N 5.218 126.590 121.300 0.121 0.000 2.533 104 W HA 0.245 4.905 4.660 0.000 0.000 0.291 104 W C -0.951 175.503 176.519 -0.108 0.000 1.013 104 W CA -0.633 56.691 57.345 -0.036 0.000 1.436 104 W CB 0.663 30.194 29.460 0.118 0.000 1.291 104 W HN 0.571 nan 8.180 nan 0.000 0.396 105 Y N -0.225 119.838 120.300 -0.395 0.000 2.810 105 Y HA 0.589 5.139 4.550 0.000 0.000 0.355 105 Y C -1.971 173.608 175.900 -0.536 0.000 1.211 105 Y CA -2.437 55.353 58.100 -0.517 0.000 1.112 105 Y CB 0.531 38.327 38.460 -1.105 0.000 1.383 105 Y HN 0.076 nan 8.280 nan 0.000 0.458 106 W N 1.801 123.102 121.300 0.003 0.000 2.627 106 W HA 0.750 5.410 4.660 0.000 0.000 0.339 106 W C -0.558 175.958 176.519 -0.006 0.000 1.058 106 W CA -0.591 56.683 57.345 -0.118 0.000 1.223 106 W CB 2.354 31.786 29.460 -0.047 0.000 1.389 106 W HN 0.714 nan 8.180 nan 0.000 0.541 107 S N 1.209 116.931 115.700 0.036 0.000 2.532 107 S HA 0.733 5.203 4.470 0.000 0.000 0.301 107 S C -1.456 172.875 174.600 -0.448 0.000 1.083 107 S CA -0.770 57.441 58.200 0.018 0.000 1.025 107 S CB 1.312 64.632 63.200 0.200 0.000 1.056 107 S HN 0.391 nan 8.310 nan 0.000 0.494 108 Y N 0.033 120.203 120.300 -0.217 0.000 2.524 108 Y HA 0.601 5.151 4.550 0.000 0.000 0.344 108 Y C 0.069 175.825 175.900 -0.240 0.000 1.012 108 Y CA -0.825 57.088 58.100 -0.311 0.000 1.068 108 Y CB 2.128 40.342 38.460 -0.411 0.000 1.249 108 Y HN 0.713 nan 8.280 nan 0.000 0.468 109 E N 1.899 122.086 120.200 -0.022 0.000 2.260 109 E HA 0.319 4.669 4.350 0.000 0.000 0.266 109 E C -1.955 174.692 176.600 0.077 0.000 0.887 109 E CA -0.792 55.652 56.400 0.073 0.000 0.777 109 E CB 1.922 31.625 29.700 0.004 0.000 1.205 109 E HN 0.557 nan 8.360 nan 0.000 0.414 110 Y N 1.284 121.650 120.300 0.110 0.000 2.575 110 Y HA 0.200 4.750 4.550 0.000 0.000 0.326 110 Y C 0.716 176.665 175.900 0.081 0.000 0.979 110 Y CA -0.712 57.474 58.100 0.144 0.000 1.286 110 Y CB 1.415 40.046 38.460 0.286 0.000 1.093 110 Y HN 0.495 nan 8.280 nan 0.000 0.501 111 T N -3.360 111.270 114.554 0.128 0.000 3.266 111 T HA 0.092 4.442 4.350 0.000 0.000 0.278 111 T C 0.622 175.293 174.700 -0.049 0.000 1.010 111 T CA -0.337 61.795 62.100 0.053 0.000 0.909 111 T CB 0.052 68.939 68.868 0.033 0.000 1.122 111 T HN 0.345 nan 8.240 nan 0.000 0.536 112 D N 1.373 121.675 120.400 -0.162 0.000 2.097 112 D HA -0.024 4.616 4.640 0.000 0.000 0.195 112 D C 0.899 176.884 176.300 -0.525 0.000 0.989 112 D CA 1.627 55.344 54.000 -0.470 0.000 0.827 112 D CB 0.103 40.361 40.800 -0.903 0.000 0.966 112 D HN 0.617 nan 8.370 nan 0.000 0.456 113 Y N -0.257 120.095 120.300 0.087 0.000 2.817 113 Y HA 0.275 4.825 4.550 0.000 0.000 0.257 113 Y C 1.160 177.087 175.900 0.045 0.000 1.055 113 Y CA -0.431 57.704 58.100 0.058 0.000 1.319 113 Y CB 0.056 38.549 38.460 0.055 0.000 1.481 113 Y HN -0.316 nan 8.280 nan 0.000 0.471 114 E N 1.078 121.420 120.200 0.237 0.000 2.239 114 E HA 0.192 4.542 4.350 0.000 0.000 0.261 114 E C -1.173 175.487 176.600 0.100 0.000 1.016 114 E CA -0.408 56.069 56.400 0.128 0.000 0.882 114 E CB 0.991 30.744 29.700 0.088 0.000 1.190 114 E HN 0.117 nan 8.360 nan 0.000 0.415 115 D N 1.185 121.627 120.400 0.070 0.000 2.564 115 D HA 0.192 4.832 4.640 0.000 0.000 0.226 115 D C -0.827 175.521 176.300 0.080 0.000 1.149 115 D CA -0.304 53.739 54.000 0.071 0.000 0.994 115 D CB -0.169 40.662 40.800 0.051 0.000 1.029 115 D HN -0.005 nan 8.370 nan 0.000 0.517 116 L N 1.968 123.260 121.223 0.115 0.000 2.289 116 L HA 0.675 5.015 4.340 0.000 0.000 0.285 116 L C -0.386 176.620 176.870 0.226 0.000 1.049 116 L CA -0.251 54.668 54.840 0.132 0.000 0.804 116 L CB 1.039 43.138 42.059 0.067 0.000 1.195 116 L HN 0.208 nan 8.230 nan 0.000 0.428 117 S N 4.279 120.119 115.700 0.235 0.000 2.543 117 S HA 0.865 5.335 4.470 0.000 0.000 0.274 117 S C -1.003 173.784 174.600 0.312 0.000 1.149 117 S CA -0.648 57.675 58.200 0.204 0.000 0.866 117 S CB 1.022 64.295 63.200 0.121 0.000 1.111 117 S HN 0.972 nan 8.310 nan 0.000 0.457 118 F N -0.866 119.254 119.950 0.283 0.000 2.773 118 F HA 0.787 5.314 4.527 0.000 0.000 0.314 118 F C -1.509 174.499 175.800 0.348 0.000 1.160 118 F CA -0.997 57.161 58.000 0.265 0.000 0.920 118 F CB 0.231 39.387 39.000 0.259 0.000 1.323 118 F HN 0.441 nan 8.300 nan 0.000 0.457 119 D N 0.601 121.332 120.400 0.553 0.000 2.277 119 D HA 0.487 5.127 4.640 0.000 0.000 0.250 119 D C -1.061 175.652 176.300 0.688 0.000 1.032 119 D CA -0.259 54.029 54.000 0.480 0.000 0.947 119 D CB 1.919 42.851 40.800 0.221 0.000 1.159 119 D HN 0.598 nan 8.370 nan 0.000 0.460 120 S N 1.241 117.330 115.700 0.649 0.000 2.746 120 S HA 0.381 4.851 4.470 0.000 0.000 0.273 120 S C -1.585 173.317 174.600 0.503 0.000 1.172 120 S CA -0.578 58.024 58.200 0.669 0.000 1.116 120 S CB -0.252 63.479 63.200 0.885 0.000 1.057 120 S HN 0.262 nan 8.310 nan 0.000 0.483 121 Y N 2.687 123.192 120.300 0.341 0.000 2.457 121 Y HA 0.474 5.024 4.550 0.000 0.000 0.333 121 Y C 0.626 176.683 175.900 0.261 0.000 1.119 121 Y CA -0.972 57.300 58.100 0.286 0.000 1.143 121 Y CB 1.519 40.073 38.460 0.157 0.000 1.230 121 Y HN 0.573 nan 8.280 nan 0.000 0.469 122 M N 3.694 123.554 119.600 0.433 0.000 2.245 122 M HA 0.177 4.657 4.480 0.000 0.000 0.344 122 M C -0.937 175.514 176.300 0.252 0.000 1.170 122 M CA -0.187 55.307 55.300 0.324 0.000 1.135 122 M CB 0.245 33.034 32.600 0.314 0.000 1.574 122 M HN 0.435 nan 8.290 nan 0.000 0.452 123 I N 7.359 128.045 120.570 0.193 0.000 2.436 123 I HA 0.220 4.390 4.170 0.000 0.000 0.289 123 I C -1.986 174.186 176.117 0.091 0.000 1.083 123 I CA -2.078 59.299 61.300 0.130 0.000 1.372 123 I CB 0.034 38.101 38.000 0.112 0.000 1.408 123 I HN 0.500 nan 8.210 nan 0.000 0.516 124 P HA 0.054 nan 4.420 nan 0.000 0.267 124 P C 1.007 178.309 177.300 0.004 0.000 1.200 124 P CA 0.160 63.264 63.100 0.007 0.000 0.772 124 P CB 0.502 32.197 31.700 -0.009 0.000 0.855 125 T N 0.280 114.821 114.554 -0.020 0.000 2.759 125 T HA -0.170 4.180 4.350 0.000 0.000 0.269 125 T C 1.763 176.459 174.700 -0.008 0.000 1.042 125 T CA 2.060 64.154 62.100 -0.010 0.000 1.140 125 T CB -0.657 68.196 68.868 -0.024 0.000 0.864 125 T HN 0.605 nan 8.240 nan 0.000 0.455 126 S N 1.559 117.249 115.700 -0.017 0.000 2.447 126 S HA -0.050 4.420 4.470 0.000 0.000 0.233 126 S C 1.495 176.093 174.600 -0.004 0.000 1.006 126 S CA 0.720 58.913 58.200 -0.013 0.000 0.957 126 S CB -0.281 62.907 63.200 -0.019 0.000 0.773 126 S HN 0.624 nan 8.310 nan 0.000 0.507 127 E N 0.550 120.751 120.200 0.002 0.000 2.476 127 E HA 0.325 4.675 4.350 0.000 0.000 0.196 127 E C -0.378 176.234 176.600 0.019 0.000 1.029 127 E CA -0.337 56.068 56.400 0.009 0.000 0.896 127 E CB 0.227 29.933 29.700 0.010 0.000 1.012 127 E HN 0.510 nan 8.360 nan 0.000 0.475 128 L N 2.111 123.346 121.223 0.020 0.000 2.456 128 L HA 0.095 4.435 4.340 0.000 0.000 0.272 128 L C 0.602 177.485 176.870 0.021 0.000 1.189 128 L CA 0.332 55.188 54.840 0.027 0.000 0.846 128 L CB 0.391 42.465 42.059 0.025 0.000 1.111 128 L HN -0.074 nan 8.230 nan 0.000 0.475 129 K N 3.322 123.737 120.400 0.025 0.000 2.118 129 K HA 0.343 4.663 4.320 0.000 0.000 0.267 129 K C -2.294 174.316 176.600 0.016 0.000 0.991 129 K CA -1.847 54.451 56.287 0.019 0.000 0.916 129 K CB 0.564 33.077 32.500 0.022 0.000 1.041 129 K HN 0.263 nan 8.250 nan 0.000 0.455 130 P HA -0.153 nan 4.420 nan 0.000 0.259 130 P C 0.566 177.870 177.300 0.006 0.000 1.163 130 P CA 1.381 64.485 63.100 0.007 0.000 0.760 130 P CB 0.184 31.887 31.700 0.005 0.000 0.762 131 G N 1.949 110.751 108.800 0.003 0.000 2.199 131 G HA2 -0.244 3.716 3.960 0.000 0.000 0.254 131 G HA3 -0.244 3.716 3.960 0.000 0.000 0.254 131 G C 0.129 175.030 174.900 0.000 0.000 0.982 131 G CA -0.285 44.815 45.100 -0.000 0.000 0.632 131 G HN 0.545 nan 8.290 nan 0.000 0.529 132 E N -0.158 120.048 120.200 0.009 0.000 2.349 132 E HA 0.517 4.867 4.350 0.000 0.000 0.265 132 E C 0.407 177.008 176.600 0.002 0.000 1.064 132 E CA -0.614 55.797 56.400 0.017 0.000 0.886 132 E CB 0.840 30.563 29.700 0.039 0.000 1.036 132 E HN 0.314 nan 8.360 nan 0.000 0.413 133 L N 2.923 124.137 121.223 -0.015 0.000 2.313 133 L HA 0.255 4.595 4.340 0.000 0.000 0.282 133 L C 0.786 177.655 176.870 -0.002 0.000 1.092 133 L CA -0.164 54.647 54.840 -0.048 0.000 0.831 133 L CB 0.263 42.219 42.059 -0.170 0.000 1.159 133 L HN 0.318 nan 8.230 nan 0.000 0.442 134 R N 3.878 124.380 120.500 0.004 0.000 2.570 134 R HA 0.119 4.459 4.340 0.000 0.000 0.277 134 R C 0.761 177.096 176.300 0.059 0.000 1.039 134 R CA 0.123 56.243 56.100 0.033 0.000 1.065 134 R CB 0.242 30.557 30.300 0.024 0.000 0.964 134 R HN 0.762 nan 8.270 nan 0.000 0.428 135 L N 2.442 123.729 121.223 0.108 0.000 5.188 135 L HA -0.358 3.982 4.340 0.000 0.000 0.431 135 L C 0.783 177.756 176.870 0.171 0.000 1.017 135 L CA 0.774 55.721 54.840 0.179 0.000 1.195 135 L CB -1.297 40.881 42.059 0.198 0.000 1.860 135 L HN 0.719 nan 8.230 nan 0.000 0.691 136 L N -0.997 120.307 121.223 0.134 0.000 2.537 136 L HA 0.208 4.548 4.340 0.000 0.000 0.224 136 L C 1.252 178.324 176.870 0.336 0.000 1.065 136 L CA 0.032 54.988 54.840 0.193 0.000 0.860 136 L CB 0.168 42.226 42.059 -0.002 0.000 1.086 136 L HN 0.128 nan 8.230 nan 0.000 0.482 137 E N 1.569 121.926 120.200 0.262 0.000 2.366 137 E HA 0.310 4.660 4.350 0.000 0.000 0.266 137 E C -0.353 176.387 176.600 0.233 0.000 1.051 137 E CA -0.035 56.526 56.400 0.269 0.000 0.884 137 E CB 2.082 31.895 29.700 0.187 0.000 1.006 137 E HN -0.055 nan 8.360 nan 0.000 0.417 138 V N -1.263 118.778 119.914 0.211 0.000 3.001 138 V HA 0.266 4.386 4.120 0.000 0.000 0.314 138 V C 0.723 176.935 176.094 0.197 0.000 1.099 138 V CA -0.827 61.616 62.300 0.238 0.000 0.989 138 V CB 1.851 33.843 31.823 0.282 0.000 1.040 138 V HN 0.558 nan 8.190 nan 0.000 0.434 139 D N 1.728 122.260 120.400 0.222 0.000 2.097 139 D HA -0.105 4.535 4.640 0.000 0.000 0.197 139 D C 0.304 176.692 176.300 0.147 0.000 0.984 139 D CA 1.307 55.406 54.000 0.166 0.000 0.826 139 D CB -0.486 40.412 40.800 0.163 0.000 0.973 139 D HN 0.582 nan 8.370 nan 0.000 0.460 140 N N 0.788 119.613 118.700 0.208 0.000 2.479 140 N HA 0.271 5.011 4.740 0.000 0.000 0.261 140 N C -0.441 175.190 175.510 0.202 0.000 0.979 140 N CA -0.432 52.703 53.050 0.140 0.000 0.930 140 N CB 1.810 40.364 38.487 0.112 0.000 1.172 140 N HN 0.133 nan 8.380 nan 0.000 0.499 141 R N 0.174 120.717 120.500 0.071 0.000 2.577 141 R HA 0.402 4.742 4.340 0.000 0.000 0.269 141 R C 0.002 176.316 176.300 0.023 0.000 1.084 141 R CA -0.679 55.430 56.100 0.016 0.000 1.163 141 R CB 0.908 31.148 30.300 -0.100 0.000 1.100 141 R HN 0.165 nan 8.270 nan 0.000 0.547 142 V N 3.216 123.094 119.914 -0.061 0.000 2.313 142 V HA 0.071 4.191 4.120 0.000 0.000 0.252 142 V C 0.134 176.169 176.094 -0.099 0.000 1.112 142 V CA -0.377 61.899 62.300 -0.039 0.000 0.984 142 V CB 0.523 32.201 31.823 -0.242 0.000 1.157 142 V HN 0.426 nan 8.190 nan 0.000 0.493 143 V N 7.103 126.802 119.914 -0.358 0.000 2.572 143 V HA 0.356 4.476 4.120 0.000 0.000 0.291 143 V C 0.133 176.190 176.094 -0.062 0.000 1.039 143 V CA 0.145 62.117 62.300 -0.546 0.000 1.055 143 V CB 0.883 31.756 31.823 -1.584 0.000 0.969 143 V HN 0.618 nan 8.190 nan 0.000 0.482 144 L N 6.309 127.484 121.223 -0.081 0.000 2.465 144 L HA 0.545 4.885 4.340 0.000 0.000 0.257 144 L C -2.693 174.019 176.870 -0.263 0.000 0.988 144 L CA -1.854 52.849 54.840 -0.228 0.000 0.827 144 L CB 3.302 45.289 42.059 -0.120 0.000 1.397 144 L HN 0.377 nan 8.230 nan 0.000 0.410 145 P HA 0.174 nan 4.420 nan 0.000 0.282 145 P C -0.885 176.352 177.300 -0.105 0.000 1.262 145 P CA -0.484 62.493 63.100 -0.206 0.000 0.773 145 P CB 1.017 32.565 31.700 -0.253 0.000 0.879 146 M N 0.687 120.268 119.600 -0.032 0.000 2.198 146 M HA 0.237 4.717 4.480 0.000 0.000 0.315 146 M C 0.306 176.596 176.300 -0.017 0.000 1.134 146 M CA 0.288 55.576 55.300 -0.020 0.000 1.171 146 M CB -0.075 32.532 32.600 0.011 0.000 1.413 146 M HN 0.377 nan 8.290 nan 0.000 0.467 147 E N -0.629 119.558 120.200 -0.023 0.000 2.722 147 E HA -0.191 4.159 4.350 0.000 0.000 0.265 147 E C -1.086 175.504 176.600 -0.016 0.000 1.081 147 E CA 0.838 57.229 56.400 -0.016 0.000 0.781 147 E CB -1.496 28.205 29.700 0.002 0.000 1.372 147 E HN 0.708 nan 8.360 nan 0.000 0.423 148 M N -0.150 119.432 119.600 -0.031 0.000 2.518 148 M HA 0.253 4.733 4.480 0.000 0.000 0.300 148 M C -0.084 176.192 176.300 -0.039 0.000 1.175 148 M CA -0.618 54.665 55.300 -0.028 0.000 0.890 148 M CB 2.222 34.802 32.600 -0.034 0.000 1.710 148 M HN -0.220 nan 8.290 nan 0.000 0.453 149 T N 3.756 118.294 114.554 -0.027 0.000 2.752 149 T HA 0.503 4.853 4.350 0.000 0.000 0.295 149 T C -0.227 174.451 174.700 -0.036 0.000 0.923 149 T CA 0.094 62.175 62.100 -0.031 0.000 1.112 149 T CB -0.324 68.532 68.868 -0.020 0.000 0.884 149 T HN 0.350 nan 8.240 nan 0.000 0.525 150 I N 2.987 123.527 120.570 -0.050 0.000 2.474 150 I HA 0.458 4.628 4.170 0.000 0.000 0.294 150 I C 0.401 176.478 176.117 -0.066 0.000 1.005 150 I CA -0.986 60.277 61.300 -0.061 0.000 1.113 150 I CB 1.928 39.879 38.000 -0.082 0.000 1.289 150 I HN 0.338 nan 8.210 nan 0.000 0.436 151 R N 6.638 127.093 120.500 -0.075 0.000 2.229 151 R HA 0.493 4.833 4.340 0.000 0.000 0.328 151 R C -1.175 175.043 176.300 -0.137 0.000 1.009 151 R CA -0.597 55.450 56.100 -0.089 0.000 0.864 151 R CB 0.804 31.058 30.300 -0.076 0.000 1.085 151 R HN 0.508 nan 8.270 nan 0.000 0.453 152 M N 6.169 125.670 119.600 -0.165 0.000 2.180 152 M HA 0.344 4.824 4.480 0.000 0.000 0.350 152 M C -0.810 175.336 176.300 -0.257 0.000 1.125 152 M CA -0.659 54.474 55.300 -0.278 0.000 1.031 152 M CB 1.463 33.840 32.600 -0.373 0.000 1.623 152 M HN 0.542 nan 8.290 nan 0.000 0.451 153 L N 3.891 124.946 121.223 -0.280 0.000 2.313 153 L HA 0.683 5.023 4.340 0.000 0.000 0.283 153 L C -0.661 176.045 176.870 -0.274 0.000 1.013 153 L CA -0.884 53.825 54.840 -0.218 0.000 0.816 153 L CB 1.875 43.834 42.059 -0.166 0.000 1.236 153 L HN 0.333 nan 8.230 nan 0.000 0.419 154 V N 1.993 121.778 119.914 -0.215 0.000 2.555 154 V HA 0.718 4.838 4.120 0.000 0.000 0.302 154 V C -0.141 175.895 176.094 -0.096 0.000 1.038 154 V CA -0.290 61.893 62.300 -0.195 0.000 0.887 154 V CB 1.768 33.506 31.823 -0.141 0.000 0.991 154 V HN 0.857 nan 8.190 nan 0.000 0.434 155 S N 2.293 117.945 115.700 -0.079 0.000 2.757 155 S HA 0.830 5.300 4.470 0.000 0.000 0.285 155 S C -1.090 173.468 174.600 -0.071 0.000 1.196 155 S CA -0.008 58.154 58.200 -0.063 0.000 0.856 155 S CB 2.066 65.212 63.200 -0.090 0.000 1.212 155 S HN 1.074 nan 8.310 nan 0.000 0.516 156 S N -0.427 115.207 115.700 -0.110 0.000 2.556 156 S HA 0.528 4.998 4.470 0.000 0.000 0.271 156 S C -0.909 173.555 174.600 -0.227 0.000 1.135 156 S CA -0.447 57.640 58.200 -0.187 0.000 0.858 156 S CB 1.694 64.866 63.200 -0.047 0.000 1.114 156 S HN 0.697 nan 8.310 nan 0.000 0.468 157 E N 1.140 121.124 120.200 -0.359 0.000 2.501 157 E HA 0.154 4.504 4.350 0.000 0.000 0.201 157 E C -0.437 176.067 176.600 -0.160 0.000 1.016 157 E CA 0.211 56.470 56.400 -0.235 0.000 0.920 157 E CB 0.457 30.029 29.700 -0.213 0.000 1.023 157 E HN 0.756 nan 8.360 nan 0.000 0.474 158 D N -0.810 119.491 120.400 -0.164 0.000 2.640 158 D HA 0.006 4.646 4.640 0.000 0.000 0.120 158 D C 0.679 176.901 176.300 -0.131 0.000 1.354 158 D CA -0.139 53.784 54.000 -0.128 0.000 1.528 158 D CB -0.133 40.581 40.800 -0.143 0.000 1.963 158 D HN -0.068 nan 8.370 nan 0.000 0.191 159 V N -0.542 119.266 119.914 -0.176 0.000 3.513 159 V HA 0.562 4.682 4.120 0.000 0.000 0.297 159 V C 0.373 176.276 176.094 -0.319 0.000 1.058 159 V CA -1.180 60.976 62.300 -0.240 0.000 1.003 159 V CB 0.272 31.927 31.823 -0.280 0.000 1.236 159 V HN 0.349 nan 8.190 nan 0.000 0.436 160 L N 1.831 122.869 121.223 -0.308 0.000 2.439 160 L HA 0.499 4.839 4.340 0.000 0.000 0.269 160 L C 0.320 176.899 176.870 -0.485 0.000 1.179 160 L CA 0.028 54.718 54.840 -0.250 0.000 0.828 160 L CB -0.016 41.955 42.059 -0.146 0.000 1.106 160 L HN 0.754 nan 8.230 nan 0.000 0.467 161 H N 0.474 119.534 119.070 -0.017 0.000 2.943 161 H HA 0.483 5.039 4.556 0.000 0.000 0.323 161 H C -1.207 174.258 175.328 0.229 0.000 1.296 161 H CA -0.726 55.356 56.048 0.057 0.000 1.155 161 H CB 2.264 31.940 29.762 -0.142 0.000 1.882 161 H HN 0.461 nan 8.280 nan 0.000 0.553 162 S N 0.249 116.286 115.700 0.561 0.000 2.603 162 S HA 0.181 4.651 4.470 0.000 0.000 0.274 162 S C -1.876 173.035 174.600 0.518 0.000 1.168 162 S CA -0.652 57.819 58.200 0.452 0.000 0.963 162 S CB 0.639 63.993 63.200 0.257 0.000 1.078 162 S HN 0.487 nan 8.310 nan 0.000 0.477 163 W N 5.661 127.031 121.300 0.117 0.000 2.387 163 W HA 0.650 5.310 4.660 0.000 0.000 0.310 163 W C -0.167 176.276 176.519 -0.127 0.000 1.181 163 W CA -0.015 57.174 57.345 -0.261 0.000 1.333 163 W CB 0.510 29.675 29.460 -0.492 0.000 1.286 163 W HN 0.802 nan 8.180 nan 0.000 0.455 164 A N 4.403 126.977 122.820 -0.410 0.000 2.386 164 A HA 0.818 5.138 4.320 0.000 0.000 0.311 164 A C -1.715 175.572 177.584 -0.495 0.000 1.068 164 A CA -0.731 51.116 52.037 -0.318 0.000 0.743 164 A CB 1.820 20.756 19.000 -0.107 0.000 1.258 164 A HN 0.368 nan 8.150 nan 0.000 0.429 165 V N 4.097 123.799 119.914 -0.354 0.000 2.538 165 V HA 0.224 4.344 4.120 0.000 0.000 0.265 165 V C -2.048 173.970 176.094 -0.128 0.000 0.977 165 V CA -0.801 61.331 62.300 -0.279 0.000 0.852 165 V CB 1.323 32.943 31.823 -0.339 0.000 1.058 165 V HN 0.754 nan 8.190 nan 0.000 0.462 166 P HA -0.190 nan 4.420 nan 0.000 0.216 166 P C 1.764 179.053 177.300 -0.019 0.000 1.157 166 P CA 2.023 65.114 63.100 -0.016 0.000 0.880 166 P CB 0.200 31.913 31.700 0.021 0.000 0.791 167 S N -0.883 114.821 115.700 0.006 0.000 2.419 167 S HA -0.116 4.354 4.470 0.000 0.000 0.235 167 S C 1.714 176.256 174.600 -0.095 0.000 1.019 167 S CA 1.119 59.320 58.200 0.002 0.000 0.982 167 S CB -1.096 62.172 63.200 0.113 0.000 0.789 167 S HN 0.153 nan 8.310 nan 0.000 0.490 168 L N 0.663 121.814 121.223 -0.120 0.000 2.607 168 L HA 0.313 4.653 4.340 0.000 0.000 0.228 168 L C 1.473 178.278 176.870 -0.107 0.000 1.123 168 L CA 0.219 54.974 54.840 -0.141 0.000 0.890 168 L CB -0.268 41.703 42.059 -0.148 0.000 1.103 168 L HN 0.502 nan 8.230 nan 0.000 0.468 169 G N 1.258 109.997 108.800 -0.101 0.000 2.225 169 G HA2 -0.259 3.701 3.960 0.000 0.000 0.264 169 G HA3 -0.259 3.701 3.960 0.000 0.000 0.264 169 G C -0.152 174.712 174.900 -0.060 0.000 1.060 169 G CA -0.045 44.995 45.100 -0.099 0.000 0.833 169 G HN 0.225 nan 8.290 nan 0.000 0.498 170 L N -0.742 120.451 121.223 -0.050 0.000 2.334 170 L HA 0.845 5.185 4.340 0.000 0.000 0.276 170 L C 0.234 177.099 176.870 -0.009 0.000 1.014 170 L CA -0.949 53.885 54.840 -0.010 0.000 0.815 170 L CB 2.375 44.449 42.059 0.024 0.000 1.268 170 L HN 0.173 nan 8.230 nan 0.000 0.428 171 K N 1.719 122.143 120.400 0.041 0.000 2.610 171 K HA 0.400 4.720 4.320 0.000 0.000 0.274 171 K C -1.748 174.907 176.600 0.092 0.000 1.049 171 K CA -0.258 56.064 56.287 0.059 0.000 0.945 171 K CB 1.791 34.314 32.500 0.039 0.000 1.313 171 K HN 0.604 nan 8.250 nan 0.000 0.463 172 T N 2.817 117.459 114.554 0.146 0.000 2.937 172 T HA 0.223 4.573 4.350 0.000 0.000 0.297 172 T C -1.224 173.568 174.700 0.153 0.000 0.991 172 T CA -0.722 61.451 62.100 0.122 0.000 0.990 172 T CB 1.269 70.199 68.868 0.105 0.000 0.991 172 T HN 0.437 nan 8.240 nan 0.000 0.440 173 D N 2.491 122.959 120.400 0.113 0.000 2.414 173 D HA 0.411 5.051 4.640 0.000 0.000 0.242 173 D C 0.039 176.419 176.300 0.132 0.000 1.129 173 D CA 0.002 54.080 54.000 0.129 0.000 0.885 173 D CB 0.716 41.560 40.800 0.074 0.000 1.198 173 D HN 0.644 nan 8.370 nan 0.000 0.437 174 A N 2.973 125.906 122.820 0.189 0.000 2.341 174 A HA 0.495 4.815 4.320 0.000 0.000 0.326 174 A C -0.183 177.446 177.584 0.075 0.000 1.402 174 A CA -0.552 51.584 52.037 0.166 0.000 0.957 174 A CB -0.247 18.951 19.000 0.329 0.000 1.151 174 A HN 0.494 nan 8.150 nan 0.000 0.533 175 I N 4.758 125.341 120.570 0.020 0.000 2.378 175 I HA 0.343 4.513 4.170 0.000 0.000 0.291 175 I C -2.114 173.980 176.117 -0.037 0.000 0.992 175 I CA -2.410 58.881 61.300 -0.015 0.000 1.154 175 I CB 2.444 40.434 38.000 -0.016 0.000 1.315 175 I HN 0.427 nan 8.210 nan 0.000 0.448 176 P HA 0.068 nan 4.420 nan 0.000 0.267 176 P C 0.742 178.011 177.300 -0.051 0.000 1.205 176 P CA 0.528 63.590 63.100 -0.064 0.000 0.765 176 P CB 0.966 32.622 31.700 -0.072 0.000 0.828 177 G N 1.984 110.753 108.800 -0.051 0.000 2.176 177 G HA2 -0.241 3.719 3.960 0.000 0.000 0.253 177 G HA3 -0.241 3.719 3.960 0.000 0.000 0.253 177 G C 0.203 175.080 174.900 -0.038 0.000 0.979 177 G CA 0.060 45.135 45.100 -0.041 0.000 0.641 177 G HN 0.799 nan 8.290 nan 0.000 0.530 178 R N -0.741 119.735 120.500 -0.041 0.000 2.744 178 R HA 0.722 5.062 4.340 0.000 0.000 0.279 178 R C -1.557 174.716 176.300 -0.044 0.000 0.977 178 R CA -1.067 55.011 56.100 -0.037 0.000 0.906 178 R CB 1.146 31.428 30.300 -0.030 0.000 1.197 178 R HN 0.287 nan 8.270 nan 0.000 0.463 179 L N 4.054 125.250 121.223 -0.046 0.000 2.384 179 L HA 0.433 4.773 4.340 0.000 0.000 0.261 179 L C -1.342 175.494 176.870 -0.056 0.000 1.024 179 L CA -0.455 54.350 54.840 -0.058 0.000 0.899 179 L CB 0.971 42.994 42.059 -0.060 0.000 1.243 179 L HN 0.552 nan 8.230 nan 0.000 0.449 180 N N 3.118 121.785 118.700 -0.055 0.000 2.514 180 N HA 0.220 4.960 4.740 0.000 0.000 0.277 180 N C -0.666 174.803 175.510 -0.069 0.000 1.126 180 N CA -0.056 52.965 53.050 -0.048 0.000 0.978 180 N CB 1.339 39.811 38.487 -0.026 0.000 1.106 180 N HN 0.593 nan 8.380 nan 0.000 0.461 181 Q N 0.689 120.453 119.800 -0.059 0.000 2.274 181 Q HA 0.525 4.865 4.340 0.000 0.000 0.260 181 Q C -1.024 174.943 176.000 -0.055 0.000 0.974 181 Q CA -0.464 55.298 55.803 -0.069 0.000 0.876 181 Q CB 1.313 30.015 28.738 -0.059 0.000 1.297 181 Q HN 0.562 nan 8.270 nan 0.000 0.446 182 T N 0.995 115.510 114.554 -0.064 0.000 2.853 182 T HA 0.530 4.880 4.350 0.000 0.000 0.311 182 T C -1.409 173.263 174.700 -0.046 0.000 1.307 182 T CA -0.405 61.672 62.100 -0.038 0.000 1.019 182 T CB 1.654 70.521 68.868 -0.001 0.000 1.264 182 T HN 0.725 nan 8.240 nan 0.000 0.497 183 T N 1.639 116.174 114.554 -0.031 0.000 2.856 183 T HA 0.759 5.109 4.350 0.000 0.000 0.283 183 T C -0.650 174.037 174.700 -0.021 0.000 1.008 183 T CA -0.837 61.242 62.100 -0.035 0.000 0.997 183 T CB 1.324 70.171 68.868 -0.035 0.000 0.992 183 T HN 0.658 nan 8.240 nan 0.000 0.454 184 L N 3.252 124.459 121.223 -0.025 0.000 2.362 184 L HA 0.834 5.174 4.340 0.000 0.000 0.271 184 L C -1.292 175.550 176.870 -0.046 0.000 1.002 184 L CA -1.067 53.761 54.840 -0.020 0.000 0.818 184 L CB 1.983 44.052 42.059 0.016 0.000 1.298 184 L HN 0.749 nan 8.230 nan 0.000 0.420 185 M N 4.647 124.208 119.600 -0.064 0.000 2.284 185 M HA 0.192 4.672 4.480 0.000 0.000 0.229 185 M C -1.496 174.743 176.300 -0.101 0.000 0.984 185 M CA -0.024 55.233 55.300 -0.071 0.000 1.016 185 M CB 1.486 34.053 32.600 -0.054 0.000 2.379 185 M HN 0.641 nan 8.290 nan 0.000 0.459 186 S N 1.527 117.157 115.700 -0.118 0.000 2.489 186 S HA 0.415 4.885 4.470 0.000 0.000 0.277 186 S C 0.928 175.468 174.600 -0.101 0.000 1.230 186 S CA -0.131 57.970 58.200 -0.166 0.000 1.053 186 S CB 0.871 63.948 63.200 -0.205 0.000 0.955 186 S HN 0.700 nan 8.310 nan 0.000 0.488 187 S N 4.354 119.996 115.700 -0.096 0.000 2.522 187 S HA 0.176 4.646 4.470 0.000 0.000 0.227 187 S C 0.570 175.160 174.600 -0.017 0.000 0.986 187 S CA 0.493 58.666 58.200 -0.045 0.000 0.929 187 S CB 0.009 63.187 63.200 -0.036 0.000 0.769 187 S HN 0.671 nan 8.310 nan 0.000 0.529 188 R N 0.529 121.022 120.500 -0.012 0.000 2.774 188 R HA 0.424 4.764 4.340 0.000 0.000 0.272 188 R C -3.070 173.298 176.300 0.112 0.000 1.000 188 R CA -2.118 54.014 56.100 0.054 0.000 0.906 188 R CB 1.163 31.521 30.300 0.096 0.000 1.227 188 R HN 0.006 nan 8.270 nan 0.000 0.468 189 P HA 0.404 nan 4.420 nan 0.000 0.276 189 P C -0.169 177.219 177.300 0.145 0.000 1.261 189 P CA -0.013 63.146 63.100 0.098 0.000 0.800 189 P CB 1.264 32.976 31.700 0.021 0.000 1.066 190 G N -0.818 108.011 108.800 0.048 0.000 2.325 190 G HA2 0.172 4.132 3.960 0.000 0.000 0.285 190 G HA3 0.172 4.132 3.960 0.000 0.000 0.285 190 G C -2.055 172.615 174.900 -0.383 0.000 1.303 190 G CA -0.838 44.158 45.100 -0.174 0.000 0.970 190 G HN 0.481 nan 8.290 nan 0.000 0.490 191 L N 0.140 120.968 121.223 -0.659 0.000 2.333 191 L HA 0.668 5.008 4.340 0.000 0.000 0.280 191 L C -1.147 175.160 176.870 -0.937 0.000 1.004 191 L CA -0.792 53.691 54.840 -0.595 0.000 0.820 191 L CB 1.805 43.681 42.059 -0.304 0.000 1.247 191 L HN 0.574 nan 8.230 nan 0.000 0.416 192 Y N 1.847 122.025 120.300 -0.203 0.000 2.361 192 Y HA 0.488 5.038 4.550 0.000 0.000 0.337 192 Y C -0.622 175.137 175.900 -0.234 0.000 0.965 192 Y CA -0.693 57.350 58.100 -0.095 0.000 1.091 192 Y CB 1.543 39.954 38.460 -0.081 0.000 1.182 192 Y HN 0.325 nan 8.280 nan 0.000 0.450 193 Y N 1.043 121.356 120.300 0.023 0.000 2.419 193 Y HA 0.834 5.384 4.550 0.000 0.000 0.328 193 Y C 0.711 176.565 175.900 -0.076 0.000 1.162 193 Y CA -0.922 57.159 58.100 -0.032 0.000 1.174 193 Y CB 2.200 40.646 38.460 -0.023 0.000 1.228 193 Y HN 0.718 nan 8.280 nan 0.000 0.473 194 G N 0.626 109.441 108.800 0.026 0.000 2.649 194 G HA2 0.634 4.594 3.960 0.000 0.000 0.290 194 G HA3 0.634 4.594 3.960 0.000 0.000 0.290 194 G C -2.075 172.801 174.900 -0.041 0.000 1.426 194 G CA -0.978 44.068 45.100 -0.090 0.000 0.794 194 G HN 0.475 nan 8.290 nan 0.000 0.483 195 Q N -1.026 118.753 119.800 -0.036 0.000 2.416 195 Q HA 0.411 4.751 4.340 0.000 0.000 0.281 195 Q C -0.737 175.338 176.000 0.124 0.000 1.067 195 Q CA -0.792 55.044 55.803 0.055 0.000 0.809 195 Q CB 2.939 31.683 28.738 0.011 0.000 1.418 195 Q HN 0.737 nan 8.270 nan 0.000 0.411 196 C N 1.426 120.901 119.300 0.291 0.000 2.517 196 C HA 0.058 4.518 4.460 0.000 0.000 0.403 196 C C 0.736 175.928 174.990 0.337 0.000 1.467 196 C CA 0.416 59.715 59.018 0.468 0.000 1.542 196 C CB -0.906 27.139 27.740 0.509 0.000 2.482 196 C HN 0.760 nan 8.230 nan 0.000 0.610 197 S N 3.418 119.333 115.700 0.359 0.000 2.537 197 S HA 0.250 4.720 4.470 0.000 0.000 0.246 197 S C -0.387 174.369 174.600 0.260 0.000 1.036 197 S CA -0.049 58.321 58.200 0.284 0.000 1.041 197 S CB -0.263 63.032 63.200 0.157 0.000 0.799 197 S HN 0.870 nan 8.310 nan 0.000 0.456 198 E N 1.416 121.780 120.200 0.274 0.000 2.307 198 E HA 0.316 4.666 4.350 0.000 0.000 0.280 198 E C -0.776 175.607 176.600 -0.362 0.000 0.900 198 E CA -0.475 55.926 56.400 0.001 0.000 0.790 198 E CB 0.856 30.564 29.700 0.013 0.000 1.261 198 E HN 0.265 nan 8.360 nan 0.000 0.405 199 I N 4.993 125.189 120.570 -0.623 0.000 2.828 199 I HA -0.094 4.076 4.170 0.000 0.000 0.292 199 I C 0.462 176.303 176.117 -0.460 0.000 1.206 199 I CA 0.567 61.316 61.300 -0.920 0.000 1.420 199 I CB 0.128 37.863 38.000 -0.442 0.000 1.368 199 I HN 0.839 nan 8.210 nan 0.000 0.556 200 C N 5.002 124.112 119.300 -0.316 0.000 3.240 200 C HA 0.799 5.259 4.460 0.000 0.000 0.271 200 C C 0.681 175.844 174.990 0.288 0.000 1.534 200 C CA 0.009 58.972 59.018 -0.090 0.000 1.796 200 C CB -1.211 26.425 27.740 -0.174 0.000 2.892 200 C HN 1.198 nan 8.230 nan 0.000 0.566 201 G N 1.324 110.260 108.800 0.226 0.000 2.384 201 G HA2 0.023 3.983 3.960 0.000 0.000 0.204 201 G HA3 0.023 3.983 3.960 0.000 0.000 0.204 201 G C 0.557 175.521 174.900 0.106 0.000 1.237 201 G CA 0.013 45.304 45.100 0.319 0.000 1.060 201 G HN 0.370 nan 8.290 nan 0.000 0.514 202 S N 0.516 116.179 115.700 -0.062 0.000 2.381 202 S HA -0.168 4.302 4.470 0.000 0.000 0.230 202 S C 1.515 175.799 174.600 -0.526 0.000 1.052 202 S CA 2.029 60.022 58.200 -0.345 0.000 1.068 202 S CB -0.255 62.668 63.200 -0.462 0.000 0.918 202 S HN 0.625 nan 8.310 nan 0.000 0.448 203 N N 0.314 118.266 118.700 -1.247 0.000 2.380 203 N HA 0.145 4.885 4.740 0.000 0.000 0.255 203 N C 0.690 175.965 175.510 -0.392 0.000 1.158 203 N CA -0.010 52.585 53.050 -0.758 0.000 0.878 203 N CB 0.109 38.173 38.487 -0.704 0.000 1.138 203 N HN 0.454 nan 8.380 nan 0.000 0.509 204 H N 0.700 119.586 119.070 -0.307 0.000 2.387 204 H HA 0.006 4.562 4.556 0.000 0.000 0.299 204 H C 1.128 176.352 175.328 -0.173 0.000 1.099 204 H CA 1.813 57.827 56.048 -0.056 0.000 1.315 204 H CB 0.172 29.914 29.762 -0.033 0.000 1.380 204 H HN 0.018 nan 8.280 nan 0.000 0.513 205 S N -0.753 114.552 115.700 -0.658 0.000 2.561 205 S HA 0.027 4.497 4.470 0.000 0.000 0.225 205 S C 0.200 174.267 174.600 -0.888 0.000 0.977 205 S CA 0.411 58.038 58.200 -0.955 0.000 0.926 205 S CB -0.040 62.355 63.200 -1.342 0.000 0.769 205 S HN 0.432 nan 8.310 nan 0.000 0.533 206 F N 1.792 121.729 119.950 -0.023 0.000 2.831 206 F HA 0.436 4.963 4.527 0.000 0.000 0.355 206 F C 0.213 176.097 175.800 0.141 0.000 1.341 206 F CA -0.675 57.355 58.000 0.050 0.000 1.201 206 F CB 0.019 39.032 39.000 0.022 0.000 1.058 206 F HN 0.076 nan 8.300 nan 0.000 0.514 207 M N 0.681 120.446 119.600 0.275 0.000 2.400 207 M HA 0.476 4.956 4.480 0.000 0.000 0.241 207 M C -3.327 173.238 176.300 0.441 0.000 1.158 207 M CA -1.595 53.894 55.300 0.315 0.000 0.613 207 M CB 1.039 33.741 32.600 0.169 0.000 1.615 207 M HN -0.243 nan 8.290 nan 0.000 0.371 208 P HA 0.481 nan 4.420 nan 0.000 0.275 208 P C -0.805 176.698 177.300 0.339 0.000 1.266 208 P CA -0.116 63.180 63.100 0.327 0.000 0.793 208 P CB 1.539 33.399 31.700 0.266 0.000 1.074 209 I N -0.134 120.502 120.570 0.110 0.000 2.466 209 I HA 0.313 4.483 4.170 0.000 0.000 0.289 209 I C -0.564 175.489 176.117 -0.107 0.000 1.026 209 I CA -0.892 60.373 61.300 -0.059 0.000 1.078 209 I CB 2.213 39.904 38.000 -0.515 0.000 1.249 209 I HN -0.029 nan 8.210 nan 0.000 0.429 210 V N 7.048 126.897 119.914 -0.109 0.000 2.482 210 V HA 0.442 4.562 4.120 0.000 0.000 0.295 210 V C -0.237 175.716 176.094 -0.235 0.000 1.026 210 V CA -0.554 61.555 62.300 -0.319 0.000 0.856 210 V CB 1.807 33.410 31.823 -0.367 0.000 1.001 210 V HN 0.461 nan 8.190 nan 0.000 0.424 211 L N 3.991 125.077 121.223 -0.228 0.000 2.295 211 L HA 0.628 4.968 4.340 0.000 0.000 0.285 211 L C 0.111 176.909 176.870 -0.121 0.000 1.035 211 L CA -0.312 54.468 54.840 -0.100 0.000 0.806 211 L CB 1.696 43.769 42.059 0.024 0.000 1.214 211 L HN 0.694 nan 8.230 nan 0.000 0.426 212 E N 4.185 124.307 120.200 -0.129 0.000 2.102 212 E HA 0.312 4.662 4.350 0.000 0.000 0.263 212 E C -1.334 175.212 176.600 -0.091 0.000 0.894 212 E CA -0.684 55.626 56.400 -0.149 0.000 0.746 212 E CB 1.042 30.607 29.700 -0.224 0.000 1.129 212 E HN 0.416 nan 8.360 nan 0.000 0.416 213 L N 6.121 127.342 121.223 -0.003 0.000 2.257 213 L HA 0.390 4.730 4.340 0.000 0.000 0.290 213 L C 0.041 176.909 176.870 -0.004 0.000 1.044 213 L CA -0.493 54.363 54.840 0.026 0.000 0.810 213 L CB 0.595 42.732 42.059 0.131 0.000 1.193 213 L HN 0.468 nan 8.230 nan 0.000 0.425 214 V N 2.716 122.626 119.914 -0.007 0.000 3.141 214 V HA 0.728 4.848 4.120 0.000 0.000 0.312 214 V C -2.695 173.443 176.094 0.074 0.000 1.157 214 V CA -2.646 59.654 62.300 -0.001 0.000 1.041 214 V CB 1.996 33.813 31.823 -0.009 0.000 1.071 214 V HN 0.441 nan 8.190 nan 0.000 0.441 215 P HA 0.197 nan 4.420 nan 0.000 0.269 215 P C 0.725 178.172 177.300 0.245 0.000 1.215 215 P CA -0.186 63.017 63.100 0.172 0.000 0.780 215 P CB 0.631 32.472 31.700 0.234 0.000 0.898 216 L N 3.492 124.832 121.223 0.196 0.000 2.021 216 L HA -0.257 4.083 4.340 0.000 0.000 0.215 216 L C 1.929 178.962 176.870 0.272 0.000 1.074 216 L CA 2.122 57.109 54.840 0.246 0.000 0.760 216 L CB -0.844 41.319 42.059 0.174 0.000 0.889 216 L HN 0.238 nan 8.230 nan 0.000 0.433 217 K N -0.910 119.602 120.400 0.186 0.000 2.074 217 K HA -0.218 4.102 4.320 0.000 0.000 0.209 217 K C 2.169 178.804 176.600 0.058 0.000 1.048 217 K CA 2.119 58.453 56.287 0.078 0.000 0.926 217 K CB -0.695 31.796 32.500 -0.015 0.000 0.713 217 K HN 0.490 nan 8.250 nan 0.000 0.444 218 Y N -0.736 119.635 120.300 0.118 0.000 2.314 218 Y HA -0.157 4.393 4.550 0.000 0.000 0.293 218 Y C 2.121 178.130 175.900 0.180 0.000 1.129 218 Y CA 0.842 59.013 58.100 0.118 0.000 1.201 218 Y CB -0.325 38.191 38.460 0.092 0.000 0.999 218 Y HN 0.014 nan 8.280 nan 0.000 0.541 219 F N 1.405 121.499 119.950 0.240 0.000 2.134 219 F HA -0.192 4.335 4.527 0.000 0.000 0.299 219 F C 1.921 177.877 175.800 0.261 0.000 1.097 219 F CA 1.748 59.886 58.000 0.230 0.000 1.264 219 F CB -0.424 38.681 39.000 0.176 0.000 1.001 219 F HN 0.036 nan 8.300 nan 0.000 0.479 220 E N 0.250 120.444 120.200 -0.010 0.000 2.077 220 E HA -0.218 4.132 4.350 0.000 0.000 0.193 220 E C 2.157 178.668 176.600 -0.149 0.000 0.989 220 E CA 1.545 57.850 56.400 -0.158 0.000 0.800 220 E CB -0.203 29.476 29.700 -0.035 0.000 0.746 220 E HN 0.433 nan 8.360 nan 0.000 0.452 221 K N -0.049 120.318 120.400 -0.056 0.000 2.097 221 K HA -0.172 4.148 4.320 0.000 0.000 0.205 221 K C 1.852 178.428 176.600 -0.039 0.000 1.050 221 K CA 1.177 57.430 56.287 -0.057 0.000 0.938 221 K CB -0.207 32.263 32.500 -0.050 0.000 0.718 221 K HN 0.238 nan 8.250 nan 0.000 0.442 222 W N 1.897 123.104 121.300 -0.155 0.000 2.358 222 W HA -0.176 4.484 4.660 0.000 0.000 0.303 222 W C 2.032 178.397 176.519 -0.256 0.000 1.208 222 W CA 1.609 58.857 57.345 -0.161 0.000 1.274 222 W CB -0.229 29.168 29.460 -0.105 0.000 1.138 222 W HN -0.117 nan 8.180 nan 0.000 0.515 223 S N 0.730 116.186 115.700 -0.407 0.000 2.356 223 S HA -0.224 4.246 4.470 0.000 0.000 0.223 223 S C 2.075 176.389 174.600 -0.477 0.000 1.032 223 S CA 1.714 59.534 58.200 -0.634 0.000 1.005 223 S CB -1.195 61.675 63.200 -0.551 0.000 0.867 223 S HN 0.435 nan 8.310 nan 0.000 0.449 224 A N 2.021 124.651 122.820 -0.317 0.000 1.859 224 A HA -0.175 4.145 4.320 0.000 0.000 0.217 224 A C 2.384 179.822 177.584 -0.244 0.000 1.198 224 A CA 2.429 54.331 52.037 -0.224 0.000 0.629 224 A CB -1.284 17.618 19.000 -0.164 0.000 0.830 224 A HN 0.664 nan 8.150 nan 0.000 0.446 225 S N -1.810 113.729 115.700 -0.268 0.000 2.469 225 S HA -0.083 4.387 4.470 0.000 0.000 0.238 225 S C 1.586 175.987 174.600 -0.331 0.000 0.998 225 S CA 1.716 59.767 58.200 -0.248 0.000 0.957 225 S CB -0.319 62.762 63.200 -0.198 0.000 0.764 225 S HN 0.357 nan 8.310 nan 0.000 0.514 226 M N 0.910 120.202 119.600 -0.514 0.000 2.495 226 M HA 0.464 4.944 4.480 0.000 0.000 0.237 226 M C 0.342 176.458 176.300 -0.307 0.000 1.131 226 M CA -0.105 54.865 55.300 -0.549 0.000 1.032 226 M CB -0.444 31.512 32.600 -1.074 0.000 1.513 226 M HN 0.294 nan 8.290 nan 0.000 0.488 227 L N 0.000 121.084 121.223 -0.232 0.000 2.949 227 L HA 0.000 4.340 4.340 0.000 0.000 0.249 227 L CA 0.000 54.764 54.840 -0.126 0.000 0.813 227 L CB 0.000 41.998 42.059 -0.102 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502