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 1ocz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAYPMQLGFQ DATSPIMEEL LHFHDHTLMI VFLISSLVLY IISLMLTTKL DATA SEQUENCE THTSTMDAQE VETIWTILPA IILILIALPS LRILYMMDEI NNPSLTVKTM DATA SEQUENCE GHQWYWSYEY TDYEDLSFDS YMIPTSELKP GELRLLEVDN RVVLPMEMTI DATA SEQUENCE RMLVSSEDVL HSWAVPSLGL KTDAIPGRLN QTTLMSSRPG LYYGQCSEIC DATA SEQUENCE GSNHSFMPIV LELVPLKYFE KWSASML VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.356 176.300 0.093 0.000 1.140 1 M CA 0.000 55.354 55.300 0.090 0.000 0.988 1 M CB 0.000 32.551 32.600 -0.081 0.000 1.302 2 A N 1.531 124.349 122.820 -0.003 0.000 2.312 2 A HA 0.836 5.156 4.320 0.000 0.000 0.326 2 A C -1.363 176.204 177.584 -0.027 0.000 1.172 2 A CA -0.587 51.391 52.037 -0.098 0.000 0.821 2 A CB 0.348 19.240 19.000 -0.181 0.000 1.166 2 A HN 0.871 nan 8.150 nan 0.000 0.493 3 Y N 0.525 120.813 120.300 -0.021 0.000 2.432 3 Y HA 0.701 5.251 4.550 0.000 0.000 0.322 3 Y C -2.533 173.356 175.900 -0.018 0.000 1.246 3 Y CA -3.652 54.436 58.100 -0.021 0.000 1.268 3 Y CB -0.770 37.685 38.460 -0.009 0.000 1.276 3 Y HN 0.399 nan 8.280 nan 0.000 0.499 4 P HA 0.137 nan 4.420 nan 0.000 0.269 4 P C -0.223 177.107 177.300 0.050 0.000 1.209 4 P CA 0.065 63.191 63.100 0.043 0.000 0.776 4 P CB 0.337 32.068 31.700 0.052 0.000 0.876 5 M N -1.729 117.871 119.600 -0.000 0.000 2.682 5 M HA -0.269 4.211 4.480 0.000 0.000 0.196 5 M C 0.173 176.462 176.300 -0.019 0.000 0.542 5 M CA 0.764 56.064 55.300 0.001 0.000 0.593 5 M CB -1.373 31.247 32.600 0.034 0.000 2.183 5 M HN 0.568 nan 8.290 nan 0.000 0.663 6 Q N 0.278 120.000 119.800 -0.130 0.000 2.395 6 Q HA 0.165 4.505 4.340 0.000 0.000 0.271 6 Q C 0.639 176.564 176.000 -0.125 0.000 1.026 6 Q CA 0.079 55.741 55.803 -0.235 0.000 0.900 6 Q CB 0.805 29.214 28.738 -0.548 0.000 1.266 6 Q HN 0.404 nan 8.270 nan 0.000 0.430 7 L N 2.324 123.502 121.223 -0.074 0.000 2.435 7 L HA 0.379 4.719 4.340 0.000 0.000 0.195 7 L C 0.904 177.720 176.870 -0.090 0.000 1.072 7 L CA 1.528 56.337 54.840 -0.051 0.000 0.833 7 L CB -0.677 41.386 42.059 0.006 0.000 1.081 7 L HN 0.758 nan 8.230 nan 0.000 0.485 8 G N -2.148 106.613 108.800 -0.066 0.000 2.890 8 G HA2 0.323 4.283 3.960 0.000 0.000 0.189 8 G HA3 0.323 4.283 3.960 0.000 0.000 0.189 8 G C -0.873 173.943 174.900 -0.139 0.000 1.342 8 G CA -0.473 44.552 45.100 -0.125 0.000 1.026 8 G HN -0.149 nan 8.290 nan 0.000 0.579 9 F N 0.816 120.758 119.950 -0.014 0.000 2.496 9 F HA 0.238 4.765 4.527 0.000 0.000 0.344 9 F C 1.355 177.149 175.800 -0.010 0.000 1.155 9 F CA 0.011 57.986 58.000 -0.042 0.000 1.302 9 F CB 0.575 39.549 39.000 -0.043 0.000 1.159 9 F HN 0.226 nan 8.300 nan 0.000 0.595 10 Q N 1.250 121.164 119.800 0.191 0.000 2.373 10 Q HA 0.081 4.421 4.340 0.000 0.000 0.255 10 Q C -0.792 175.291 176.000 0.139 0.000 0.980 10 Q CA -0.683 55.209 55.803 0.148 0.000 0.882 10 Q CB 0.355 29.148 28.738 0.092 0.000 1.249 10 Q HN 0.433 nan 8.270 nan 0.000 0.438 11 D N 1.346 121.842 120.400 0.161 0.000 2.583 11 D HA 0.051 4.691 4.640 0.000 0.000 0.232 11 D C -0.416 175.875 176.300 -0.014 0.000 1.128 11 D CA 0.388 54.434 54.000 0.078 0.000 0.859 11 D CB 0.422 41.265 40.800 0.071 0.000 1.169 11 D HN 0.564 nan 8.370 nan 0.000 0.481 12 A N 2.695 125.484 122.820 -0.051 0.000 2.491 12 A HA 0.206 4.526 4.320 0.000 0.000 0.261 12 A C 1.192 178.688 177.584 -0.147 0.000 1.101 12 A CA -0.060 51.906 52.037 -0.119 0.000 0.772 12 A CB 0.160 19.079 19.000 -0.135 0.000 1.043 12 A HN 0.547 nan 8.150 nan 0.000 0.501 13 T N 1.284 115.698 114.554 -0.232 0.000 3.044 13 T HA 0.159 4.509 4.350 0.000 0.000 0.250 13 T C 0.793 175.367 174.700 -0.210 0.000 1.081 13 T CA 0.926 62.837 62.100 -0.315 0.000 1.040 13 T CB -0.234 68.203 68.868 -0.718 0.000 0.962 13 T HN 0.954 nan 8.240 nan 0.000 0.506 14 S N 0.643 116.246 115.700 -0.162 0.000 2.599 14 S HA 0.478 4.948 4.470 0.000 0.000 0.287 14 S C -2.366 172.179 174.600 -0.091 0.000 1.105 14 S CA -1.499 56.637 58.200 -0.107 0.000 0.899 14 S CB 2.402 65.543 63.200 -0.097 0.000 1.100 14 S HN -0.175 nan 8.310 nan 0.000 0.482 15 P HA -0.135 nan 4.420 nan 0.000 0.216 15 P C 1.588 178.849 177.300 -0.066 0.000 1.150 15 P CA 1.306 64.375 63.100 -0.052 0.000 0.837 15 P CB -0.403 31.280 31.700 -0.028 0.000 0.786 16 I N -3.188 117.340 120.570 -0.070 0.000 2.286 16 I HA -0.072 4.098 4.170 0.000 0.000 0.245 16 I C 2.491 178.537 176.117 -0.119 0.000 1.104 16 I CA 1.486 62.738 61.300 -0.080 0.000 1.397 16 I CB -1.591 36.367 38.000 -0.071 0.000 1.072 16 I HN -0.251 nan 8.210 nan 0.000 0.417 17 M N 1.159 120.675 119.600 -0.139 0.000 2.346 17 M HA -0.152 4.328 4.480 0.000 0.000 0.263 17 M C 1.948 178.120 176.300 -0.214 0.000 1.064 17 M CA 1.624 56.808 55.300 -0.193 0.000 1.083 17 M CB -0.803 31.682 32.600 -0.191 0.000 1.399 17 M HN 0.400 nan 8.290 nan 0.000 0.435 18 E N -0.994 119.095 120.200 -0.185 0.000 2.060 18 E HA -0.179 4.171 4.350 0.000 0.000 0.189 18 E C 1.859 178.254 176.600 -0.341 0.000 0.974 18 E CA 0.987 57.239 56.400 -0.247 0.000 0.808 18 E CB -0.099 29.502 29.700 -0.166 0.000 0.768 18 E HN 0.503 nan 8.360 nan 0.000 0.453 19 E N 1.105 121.199 120.200 -0.176 0.000 2.097 19 E HA -0.193 4.157 4.350 0.000 0.000 0.196 19 E C 1.905 178.486 176.600 -0.032 0.000 1.000 19 E CA 1.093 57.449 56.400 -0.074 0.000 0.804 19 E CB -0.116 29.563 29.700 -0.034 0.000 0.740 19 E HN 0.183 nan 8.360 nan 0.000 0.454 20 L N -0.330 120.845 121.223 -0.080 0.000 2.109 20 L HA -0.110 4.230 4.340 0.000 0.000 0.207 20 L C 2.449 179.317 176.870 -0.003 0.000 1.086 20 L CA 0.606 55.439 54.840 -0.011 0.000 0.760 20 L CB -0.397 41.567 42.059 -0.157 0.000 0.910 20 L HN 0.206 nan 8.230 nan 0.000 0.437 21 L N -0.751 120.377 121.223 -0.158 0.000 2.043 21 L HA -0.271 4.069 4.340 0.000 0.000 0.212 21 L C 2.802 179.748 176.870 0.125 0.000 1.075 21 L CA 1.193 56.010 54.840 -0.039 0.000 0.752 21 L CB -0.806 41.164 42.059 -0.148 0.000 0.891 21 L HN 0.381 nan 8.230 nan 0.000 0.432 22 H N -1.549 117.600 119.070 0.132 0.000 2.395 22 H HA -0.135 4.421 4.556 0.000 0.000 0.299 22 H C 1.928 177.353 175.328 0.161 0.000 1.070 22 H CA 1.122 57.246 56.048 0.126 0.000 1.356 22 H CB -0.473 29.345 29.762 0.094 0.000 1.401 22 H HN 0.293 nan 8.280 nan 0.000 0.524 23 F N 1.432 121.501 119.950 0.198 0.000 2.293 23 F HA -0.151 4.376 4.527 0.000 0.000 0.300 23 F C 2.560 178.509 175.800 0.248 0.000 1.086 23 F CA 1.290 59.398 58.000 0.180 0.000 1.375 23 F CB -0.368 38.700 39.000 0.112 0.000 1.045 23 F HN 0.240 nan 8.300 nan 0.000 0.516 24 H N -0.788 118.232 119.070 -0.082 0.000 2.436 24 H HA -0.087 4.469 4.556 0.000 0.000 0.294 24 H C 1.378 176.663 175.328 -0.071 0.000 1.048 24 H CA 1.295 57.273 56.048 -0.117 0.000 1.353 24 H CB 0.012 29.902 29.762 0.214 0.000 1.414 24 H HN 0.196 nan 8.280 nan 0.000 0.536 25 D N -0.079 120.287 120.400 -0.057 0.000 2.097 25 D HA -0.150 4.490 4.640 0.000 0.000 0.197 25 D C 2.088 178.331 176.300 -0.094 0.000 0.984 25 D CA 1.257 55.209 54.000 -0.081 0.000 0.826 25 D CB -0.476 40.376 40.800 0.086 0.000 0.973 25 D HN 0.529 nan 8.370 nan 0.000 0.460 26 H N 0.448 119.436 119.070 -0.138 0.000 2.265 26 H HA -0.111 4.445 4.556 0.000 0.000 0.295 26 H C 1.886 177.084 175.328 -0.215 0.000 1.084 26 H CA 2.705 58.676 56.048 -0.129 0.000 1.261 26 H CB -0.454 29.265 29.762 -0.072 0.000 1.360 26 H HN -0.060 nan 8.280 nan 0.000 0.487 27 T N 0.859 115.156 114.554 -0.428 0.000 2.652 27 T HA -0.163 4.187 4.350 0.000 0.000 0.267 27 T C 2.009 176.459 174.700 -0.417 0.000 1.039 27 T CA 1.440 63.249 62.100 -0.484 0.000 1.153 27 T CB -0.577 67.983 68.868 -0.514 0.000 0.863 27 T HN 0.263 nan 8.240 nan 0.000 0.428 28 L N 0.883 121.810 121.223 -0.494 0.000 2.265 28 L HA 0.076 4.416 4.340 0.000 0.000 0.215 28 L C 2.199 178.822 176.870 -0.411 0.000 1.117 28 L CA 1.507 56.007 54.840 -0.566 0.000 0.782 28 L CB -0.664 40.952 42.059 -0.738 0.000 0.914 28 L HN 0.302 nan 8.230 nan 0.000 0.441 29 M N -1.318 118.147 119.600 -0.225 0.000 2.099 29 M HA -0.198 4.282 4.480 0.000 0.000 0.262 29 M C 2.182 178.451 176.300 -0.052 0.000 1.067 29 M CA 1.970 57.246 55.300 -0.040 0.000 1.124 29 M CB -0.136 32.437 32.600 -0.046 0.000 1.353 29 M HN 0.299 nan 8.290 nan 0.000 0.410 30 I N 0.062 120.526 120.570 -0.177 0.000 2.179 30 I HA -0.241 3.929 4.170 0.000 0.000 0.242 30 I C 2.494 178.542 176.117 -0.115 0.000 1.088 30 I CA 1.359 62.571 61.300 -0.147 0.000 1.357 30 I CB -0.503 37.367 38.000 -0.216 0.000 1.051 30 I HN 0.367 nan 8.210 nan 0.000 0.409 31 V N -0.481 119.315 119.914 -0.198 0.000 2.568 31 V HA -0.271 3.849 4.120 0.000 0.000 0.253 31 V C 2.288 178.326 176.094 -0.093 0.000 1.072 31 V CA 1.702 63.892 62.300 -0.185 0.000 1.084 31 V CB -0.777 30.886 31.823 -0.266 0.000 0.676 31 V HN 0.208 nan 8.190 nan 0.000 0.469 32 F N -0.083 119.822 119.950 -0.075 0.000 2.163 32 F HA 0.094 4.621 4.527 0.000 0.000 0.297 32 F C 2.082 177.856 175.800 -0.043 0.000 1.094 32 F CA 1.530 59.498 58.000 -0.055 0.000 1.290 32 F CB -0.963 38.002 39.000 -0.058 0.000 1.017 32 F HN 0.245 nan 8.300 nan 0.000 0.483 33 L N 0.337 121.646 121.223 0.144 0.000 1.955 33 L HA -0.233 4.107 4.340 0.000 0.000 0.213 33 L C 2.297 179.193 176.870 0.042 0.000 1.072 33 L CA 1.810 56.687 54.840 0.062 0.000 0.755 33 L CB -0.862 41.209 42.059 0.020 0.000 0.888 33 L HN -0.015 nan 8.230 nan 0.000 0.432 34 I N -0.154 120.429 120.570 0.022 0.000 2.127 34 I HA -0.293 3.877 4.170 0.000 0.000 0.241 34 I C 2.671 178.803 176.117 0.026 0.000 1.075 34 I CA 1.886 63.193 61.300 0.011 0.000 1.334 34 I CB -1.857 36.136 38.000 -0.010 0.000 1.040 34 I HN 0.551 nan 8.210 nan 0.000 0.405 35 S N 0.749 116.474 115.700 0.042 0.000 2.442 35 S HA -0.136 4.334 4.470 0.000 0.000 0.236 35 S C 2.019 176.662 174.600 0.071 0.000 1.007 35 S CA 1.284 59.516 58.200 0.054 0.000 0.965 35 S CB -0.633 62.608 63.200 0.067 0.000 0.773 35 S HN 0.614 nan 8.310 nan 0.000 0.504 36 S N 1.235 116.985 115.700 0.082 0.000 2.439 36 S HA 0.148 4.618 4.470 0.000 0.000 0.224 36 S C 1.732 176.385 174.600 0.089 0.000 1.029 36 S CA 0.377 58.626 58.200 0.082 0.000 0.946 36 S CB -0.613 62.627 63.200 0.067 0.000 0.797 36 S HN 0.363 nan 8.310 nan 0.000 0.504 37 L N 2.201 123.455 121.223 0.053 0.000 2.017 37 L HA 0.064 4.404 4.340 0.000 0.000 0.208 37 L C 2.443 179.354 176.870 0.068 0.000 1.073 37 L CA 1.576 56.434 54.840 0.030 0.000 0.745 37 L CB -0.828 41.233 42.059 0.003 0.000 0.894 37 L HN 0.237 nan 8.230 nan 0.000 0.432 38 V N -0.545 119.400 119.914 0.051 0.000 2.295 38 V HA -0.271 3.849 4.120 0.000 0.000 0.246 38 V C 2.504 178.638 176.094 0.067 0.000 1.049 38 V CA 1.771 64.097 62.300 0.043 0.000 1.024 38 V CB -0.631 31.199 31.823 0.012 0.000 0.648 38 V HN 0.493 nan 8.190 nan 0.000 0.447 39 L N -1.153 120.114 121.223 0.074 0.000 2.191 39 L HA -0.173 4.167 4.340 0.000 0.000 0.212 39 L C 2.157 179.086 176.870 0.098 0.000 1.103 39 L CA 1.891 56.771 54.840 0.066 0.000 0.769 39 L CB -0.660 41.430 42.059 0.052 0.000 0.908 39 L HN 0.448 nan 8.230 nan 0.000 0.438 40 Y N -0.470 119.831 120.300 0.003 0.000 2.114 40 Y HA -0.191 4.359 4.550 0.000 0.000 0.284 40 Y C 2.407 178.312 175.900 0.008 0.000 1.119 40 Y CA 1.627 59.729 58.100 0.005 0.000 1.108 40 Y CB -0.185 38.279 38.460 0.007 0.000 0.995 40 Y HN 0.049 nan 8.280 nan 0.000 0.491 41 I N 0.625 121.394 120.570 0.333 0.000 2.185 41 I HA -0.365 3.805 4.170 0.000 0.000 0.246 41 I C 2.520 178.705 176.117 0.112 0.000 1.088 41 I CA 1.663 63.088 61.300 0.209 0.000 1.347 41 I CB -1.438 36.636 38.000 0.124 0.000 1.041 41 I HN 0.373 nan 8.210 nan 0.000 0.415 42 I N 0.772 121.385 120.570 0.073 0.000 2.142 42 I HA -0.317 3.853 4.170 0.000 0.000 0.240 42 I C 2.787 178.908 176.117 0.007 0.000 1.078 42 I CA 1.888 63.205 61.300 0.029 0.000 1.343 42 I CB -0.347 37.661 38.000 0.014 0.000 1.046 42 I HN 0.309 nan 8.210 nan 0.000 0.405 43 S N 1.074 116.764 115.700 -0.017 0.000 2.399 43 S HA -0.187 4.283 4.470 0.000 0.000 0.231 43 S C 2.021 176.582 174.600 -0.065 0.000 1.022 43 S CA 0.873 59.036 58.200 -0.060 0.000 0.983 43 S CB -0.648 62.482 63.200 -0.115 0.000 0.803 43 S HN 0.342 nan 8.310 nan 0.000 0.480 44 L N 1.407 122.601 121.223 -0.049 0.000 1.994 44 L HA 0.021 4.361 4.340 0.000 0.000 0.208 44 L C 2.460 179.338 176.870 0.014 0.000 1.071 44 L CA 1.980 56.812 54.840 -0.013 0.000 0.745 44 L CB -0.857 41.257 42.059 0.091 0.000 0.892 44 L HN 0.221 nan 8.230 nan 0.000 0.431 45 M N -0.741 118.876 119.600 0.029 0.000 2.144 45 M HA -0.193 4.287 4.480 0.000 0.000 0.260 45 M C 2.171 178.479 176.300 0.013 0.000 1.067 45 M CA 1.651 56.967 55.300 0.027 0.000 1.095 45 M CB -1.362 31.254 32.600 0.028 0.000 1.365 45 M HN 0.277 nan 8.290 nan 0.000 0.406 46 L N -0.243 120.980 121.223 0.001 0.000 2.591 46 L HA 0.016 4.356 4.340 0.000 0.000 0.228 46 L C 0.909 177.773 176.870 -0.010 0.000 1.133 46 L CA 0.364 55.202 54.840 -0.005 0.000 0.880 46 L CB -0.709 41.344 42.059 -0.010 0.000 1.033 46 L HN 0.322 nan 8.230 nan 0.000 0.450 47 T N -3.914 110.632 114.554 -0.013 0.000 3.268 47 T HA 0.245 4.595 4.350 0.000 0.000 0.258 47 T C 0.189 174.885 174.700 -0.006 0.000 0.966 47 T CA -0.322 61.767 62.100 -0.017 0.000 0.952 47 T CB 0.252 69.098 68.868 -0.036 0.000 1.132 47 T HN 0.029 nan 8.240 nan 0.000 0.536 48 T N 0.019 114.574 114.554 0.003 0.000 2.889 48 T HA 0.414 4.764 4.350 0.000 0.000 0.315 48 T C 0.004 174.711 174.700 0.012 0.000 1.291 48 T CA -0.740 61.366 62.100 0.009 0.000 1.028 48 T CB 1.571 70.450 68.868 0.018 0.000 1.235 48 T HN -0.093 nan 8.240 nan 0.000 0.491 49 K N 2.022 122.430 120.400 0.012 0.000 2.356 49 K HA 0.297 4.617 4.320 0.000 0.000 0.195 49 K C 0.724 177.335 176.600 0.018 0.000 1.037 49 K CA 0.125 56.419 56.287 0.012 0.000 1.014 49 K CB -0.057 32.448 32.500 0.008 0.000 0.815 49 K HN 0.571 nan 8.250 nan 0.000 0.507 50 L N 2.846 124.083 121.223 0.022 0.000 2.499 50 L HA -0.005 4.335 4.340 0.000 0.000 0.273 50 L C 0.955 177.851 176.870 0.044 0.000 1.195 50 L CA 0.208 55.066 54.840 0.030 0.000 0.882 50 L CB -0.017 42.062 42.059 0.034 0.000 1.133 50 L HN 0.127 nan 8.230 nan 0.000 0.483 51 T N -0.631 113.951 114.554 0.047 0.000 2.949 51 T HA 0.469 4.819 4.350 0.000 0.000 0.287 51 T C -0.526 174.246 174.700 0.120 0.000 1.034 51 T CA -0.682 61.461 62.100 0.070 0.000 1.018 51 T CB 1.825 70.723 68.868 0.051 0.000 1.135 51 T HN 0.796 nan 8.240 nan 0.000 0.532 52 H N 0.018 119.096 119.070 0.013 0.000 3.291 52 H HA 0.265 4.821 4.556 0.000 0.000 0.376 52 H C 0.306 175.643 175.328 0.015 0.000 1.598 52 H CA -0.167 55.889 56.048 0.014 0.000 1.599 52 H CB 0.375 30.147 29.762 0.016 0.000 2.255 52 H HN 0.873 nan 8.280 nan 0.000 0.686 53 T N 0.213 114.915 114.554 0.246 0.000 3.086 53 T HA 0.114 4.464 4.350 0.000 0.000 0.250 53 T C 1.130 175.929 174.700 0.164 0.000 1.074 53 T CA 0.287 62.478 62.100 0.153 0.000 0.988 53 T CB 0.154 69.071 68.868 0.081 0.000 0.988 53 T HN 0.430 nan 8.240 nan 0.000 0.530 54 S N 1.098 116.958 115.700 0.267 0.000 2.633 54 S HA 0.295 4.765 4.470 0.000 0.000 0.257 54 S C 0.481 175.181 174.600 0.168 0.000 1.265 54 S CA -0.442 57.865 58.200 0.178 0.000 0.980 54 S CB -0.015 63.265 63.200 0.132 0.000 1.017 54 S HN 0.242 nan 8.310 nan 0.000 0.577 55 T N 1.133 115.756 114.554 0.114 0.000 2.932 55 T HA 0.305 4.655 4.350 0.000 0.000 0.312 55 T C -0.272 174.473 174.700 0.074 0.000 1.071 55 T CA 0.401 62.545 62.100 0.072 0.000 1.128 55 T CB -0.536 68.364 68.868 0.053 0.000 0.984 55 T HN 0.517 nan 8.240 nan 0.000 0.549 56 M N 2.880 122.483 119.600 0.005 0.000 2.464 56 M HA 0.313 4.793 4.480 0.000 0.000 0.308 56 M C -0.723 175.570 176.300 -0.011 0.000 1.127 56 M CA -0.966 54.313 55.300 -0.035 0.000 0.913 56 M CB 2.101 34.624 32.600 -0.128 0.000 1.689 56 M HN 0.488 nan 8.290 nan 0.000 0.445 57 D N 1.934 122.327 120.400 -0.012 0.000 2.351 57 D HA 0.549 5.189 4.640 0.000 0.000 0.251 57 D C -0.856 175.425 176.300 -0.032 0.000 1.137 57 D CA 0.285 54.276 54.000 -0.015 0.000 0.879 57 D CB 1.110 41.899 40.800 -0.017 0.000 1.181 57 D HN 0.635 nan 8.370 nan 0.000 0.448 58 A N 2.937 125.745 122.820 -0.020 0.000 2.284 58 A HA 0.548 4.868 4.320 0.000 0.000 0.317 58 A C 0.766 178.316 177.584 -0.058 0.000 1.120 58 A CA 0.019 52.042 52.037 -0.024 0.000 0.900 58 A CB 0.807 19.829 19.000 0.037 0.000 1.319 58 A HN 0.762 nan 8.150 nan 0.000 0.494 59 Q N -2.055 117.701 119.800 -0.074 0.000 2.384 59 Q HA -0.385 3.955 4.340 0.000 0.000 0.179 59 Q C 1.317 177.224 176.000 -0.154 0.000 2.853 59 Q CA 2.425 58.174 55.803 -0.090 0.000 0.358 59 Q CB -1.418 27.301 28.738 -0.031 0.000 0.345 59 Q HN 0.954 nan 8.270 nan 0.000 0.478 60 E N 0.583 120.701 120.200 -0.136 0.000 2.171 60 E HA -0.121 4.229 4.350 0.000 0.000 0.197 60 E C 1.672 178.140 176.600 -0.220 0.000 0.997 60 E CA 1.704 58.020 56.400 -0.139 0.000 0.810 60 E CB -0.316 29.321 29.700 -0.106 0.000 0.738 60 E HN 0.409 nan 8.360 nan 0.000 0.467 61 V N 0.327 120.034 119.914 -0.345 0.000 2.949 61 V HA -0.034 4.086 4.120 0.000 0.000 0.245 61 V C 1.586 177.129 176.094 -0.918 0.000 1.086 61 V CA 0.726 62.685 62.300 -0.567 0.000 1.097 61 V CB -0.007 31.422 31.823 -0.658 0.000 0.762 61 V HN 0.160 nan 8.190 nan 0.000 0.470 62 E N 0.377 120.114 120.200 -0.773 0.000 2.401 62 E HA -0.170 4.180 4.350 0.000 0.000 0.199 62 E C 2.036 178.480 176.600 -0.261 0.000 1.023 62 E CA 1.569 57.581 56.400 -0.646 0.000 0.859 62 E CB -0.091 29.581 29.700 -0.045 0.000 0.780 62 E HN 0.861 nan 8.360 nan 0.000 0.523 63 T N -1.027 113.393 114.554 -0.223 0.000 2.896 63 T HA -0.045 4.305 4.350 0.000 0.000 0.263 63 T C 2.044 176.698 174.700 -0.077 0.000 1.050 63 T CA 0.372 62.415 62.100 -0.095 0.000 1.140 63 T CB -0.268 68.552 68.868 -0.081 0.000 0.877 63 T HN 0.044 nan 8.240 nan 0.000 0.457 64 I N 0.650 121.123 120.570 -0.160 0.000 2.090 64 I HA -0.053 4.117 4.170 0.000 0.000 0.236 64 I C 2.264 178.415 176.117 0.056 0.000 1.064 64 I CA 1.522 62.773 61.300 -0.082 0.000 1.324 64 I CB -0.591 37.326 38.000 -0.138 0.000 1.044 64 I HN 0.517 nan 8.210 nan 0.000 0.399 65 W N 0.657 121.954 121.300 -0.004 0.000 3.392 65 W HA 0.161 4.821 4.660 0.000 0.000 0.277 65 W C 1.283 177.801 176.519 -0.002 0.000 1.323 65 W CA 0.081 57.423 57.345 -0.004 0.000 1.616 65 W CB -1.534 27.923 29.460 -0.005 0.000 1.056 65 W HN -0.109 nan 8.180 nan 0.000 0.745 66 T N -0.624 114.087 114.554 0.263 0.000 3.176 66 T HA 0.058 4.408 4.350 0.000 0.000 0.259 66 T C 1.491 176.251 174.700 0.100 0.000 0.978 66 T CA 0.439 62.646 62.100 0.178 0.000 1.050 66 T CB -0.150 68.811 68.868 0.155 0.000 1.136 66 T HN -0.070 nan 8.240 nan 0.000 0.465 67 I N 1.811 122.424 120.570 0.072 0.000 2.353 67 I HA 0.093 4.263 4.170 0.000 0.000 0.248 67 I C 1.950 178.097 176.117 0.050 0.000 1.119 67 I CA 0.716 62.044 61.300 0.047 0.000 1.417 67 I CB -0.330 37.685 38.000 0.026 0.000 1.078 67 I HN 0.227 nan 8.210 nan 0.000 0.421 68 L N 1.143 122.403 121.223 0.062 0.000 1.976 68 L HA -0.117 4.223 4.340 0.000 0.000 0.209 68 L C -0.460 176.442 176.870 0.052 0.000 1.071 68 L CA 2.339 57.212 54.840 0.055 0.000 0.746 68 L CB -1.690 40.408 42.059 0.065 0.000 0.890 68 L HN 0.121 nan 8.230 nan 0.000 0.432 69 P HA -0.174 nan 4.420 nan 0.000 0.217 69 P C 1.381 178.705 177.300 0.041 0.000 1.148 69 P CA 1.809 64.936 63.100 0.045 0.000 0.828 69 P CB -0.151 31.576 31.700 0.045 0.000 0.783 70 A N -1.045 121.802 122.820 0.045 0.000 1.930 70 A HA -0.161 4.159 4.320 0.000 0.000 0.217 70 A C 2.189 179.798 177.584 0.041 0.000 1.175 70 A CA 1.241 53.303 52.037 0.041 0.000 0.627 70 A CB -1.466 17.558 19.000 0.040 0.000 0.815 70 A HN 0.122 nan 8.150 nan 0.000 0.443 71 I N -0.313 120.281 120.570 0.040 0.000 2.163 71 I HA -0.234 3.936 4.170 0.000 0.000 0.240 71 I C 2.262 178.407 176.117 0.047 0.000 1.081 71 I CA 1.257 62.582 61.300 0.041 0.000 1.353 71 I CB -0.258 37.764 38.000 0.036 0.000 1.054 71 I HN 0.298 nan 8.210 nan 0.000 0.407 72 I N 0.541 121.135 120.570 0.040 0.000 2.264 72 I HA -0.331 3.839 4.170 0.000 0.000 0.248 72 I C 2.406 178.552 176.117 0.049 0.000 1.111 72 I CA 1.510 62.832 61.300 0.036 0.000 1.382 72 I CB -0.305 37.705 38.000 0.016 0.000 1.060 72 I HN 0.258 nan 8.210 nan 0.000 0.418 73 L N 0.175 121.428 121.223 0.049 0.000 2.141 73 L HA -0.181 4.159 4.340 0.000 0.000 0.209 73 L C 2.467 179.385 176.870 0.080 0.000 1.094 73 L CA 1.216 56.092 54.840 0.061 0.000 0.763 73 L CB -0.318 41.771 42.059 0.049 0.000 0.908 73 L HN 0.218 nan 8.230 nan 0.000 0.437 74 I N -0.240 120.372 120.570 0.071 0.000 2.315 74 I HA -0.285 3.885 4.170 0.000 0.000 0.248 74 I C 2.187 178.367 176.117 0.105 0.000 1.117 74 I CA 1.159 62.504 61.300 0.075 0.000 1.404 74 I CB -0.139 37.896 38.000 0.057 0.000 1.071 74 I HN 0.243 nan 8.210 nan 0.000 0.419 75 L N 0.200 121.496 121.223 0.122 0.000 2.456 75 L HA -0.127 4.213 4.340 0.000 0.000 0.224 75 L C 2.103 179.177 176.870 0.339 0.000 1.148 75 L CA 1.133 56.087 54.840 0.190 0.000 0.825 75 L CB -0.280 41.883 42.059 0.174 0.000 0.937 75 L HN 0.315 nan 8.230 nan 0.000 0.450 76 I N -1.060 119.671 120.570 0.269 0.000 3.194 76 I HA 0.010 4.180 4.170 0.000 0.000 0.271 76 I C 2.681 178.990 176.117 0.320 0.000 1.150 76 I CA 0.606 62.130 61.300 0.373 0.000 1.440 76 I CB -0.250 37.891 38.000 0.236 0.000 1.276 76 I HN 0.031 nan 8.210 nan 0.000 0.457 77 A N 1.698 124.630 122.820 0.187 0.000 1.917 77 A HA -0.186 4.134 4.320 0.000 0.000 0.219 77 A C 2.286 179.918 177.584 0.080 0.000 1.182 77 A CA 1.610 53.718 52.037 0.119 0.000 0.633 77 A CB -0.930 18.123 19.000 0.087 0.000 0.819 77 A HN 0.345 nan 8.150 nan 0.000 0.448 78 L N -0.719 120.556 121.223 0.086 0.000 1.976 78 L HA -0.141 4.199 4.340 0.000 0.000 0.209 78 L C -0.252 176.626 176.870 0.013 0.000 1.071 78 L CA 1.792 56.661 54.840 0.048 0.000 0.746 78 L CB -1.667 40.420 42.059 0.047 0.000 0.890 78 L HN 0.223 nan 8.230 nan 0.000 0.432 79 P HA -0.172 nan 4.420 nan 0.000 0.215 79 P C 1.946 179.081 177.300 -0.275 0.000 1.153 79 P CA 1.631 64.712 63.100 -0.033 0.000 0.853 79 P CB 0.045 31.817 31.700 0.121 0.000 0.788 80 S N -0.959 114.498 115.700 -0.405 0.000 2.348 80 S HA -0.132 4.338 4.470 0.000 0.000 0.221 80 S C 1.904 176.308 174.600 -0.326 0.000 1.033 80 S CA 1.048 58.812 58.200 -0.728 0.000 1.010 80 S CB -1.054 61.906 63.200 -0.400 0.000 0.891 80 S HN -0.056 nan 8.310 nan 0.000 0.442 81 L N 1.340 122.490 121.223 -0.122 0.000 2.042 81 L HA -0.127 4.213 4.340 0.000 0.000 0.210 81 L C 2.920 179.834 176.870 0.074 0.000 1.076 81 L CA 1.883 56.728 54.840 0.008 0.000 0.749 81 L CB -0.840 41.280 42.059 0.102 0.000 0.893 81 L HN 0.481 nan 8.230 nan 0.000 0.432 82 R N 0.884 121.389 120.500 0.008 0.000 2.082 82 R HA -0.208 4.132 4.340 0.000 0.000 0.234 82 R C 2.304 178.603 176.300 -0.002 0.000 1.136 82 R CA 1.817 57.930 56.100 0.022 0.000 0.935 82 R CB -0.334 29.954 30.300 -0.019 0.000 0.842 82 R HN 0.242 nan 8.270 nan 0.000 0.430 83 I N 1.113 121.623 120.570 -0.099 0.000 2.151 83 I HA -0.320 3.850 4.170 0.000 0.000 0.243 83 I C 2.543 178.599 176.117 -0.102 0.000 1.080 83 I CA 1.072 62.305 61.300 -0.113 0.000 1.339 83 I CB -0.444 37.436 38.000 -0.200 0.000 1.039 83 I HN 0.324 nan 8.210 nan 0.000 0.409 84 L N 0.414 121.550 121.223 -0.144 0.000 2.013 84 L HA -0.283 4.057 4.340 0.000 0.000 0.212 84 L C 2.413 179.158 176.870 -0.208 0.000 1.073 84 L CA 2.110 56.834 54.840 -0.195 0.000 0.753 84 L CB -0.869 41.027 42.059 -0.272 0.000 0.890 84 L HN 0.132 nan 8.230 nan 0.000 0.432 85 Y N -0.932 119.329 120.300 -0.064 0.000 2.200 85 Y HA -0.231 4.319 4.550 0.000 0.000 0.290 85 Y C 2.672 178.547 175.900 -0.043 0.000 1.137 85 Y CA 1.925 59.997 58.100 -0.046 0.000 1.163 85 Y CB -0.482 37.954 38.460 -0.041 0.000 0.988 85 Y HN 0.282 nan 8.280 nan 0.000 0.518 86 M N -0.639 119.014 119.600 0.089 0.000 2.195 86 M HA -0.296 4.184 4.480 0.000 0.000 0.260 86 M C 1.689 177.990 176.300 0.001 0.000 1.066 86 M CA 1.836 57.157 55.300 0.034 0.000 1.089 86 M CB -0.154 32.453 32.600 0.011 0.000 1.377 86 M HN 0.330 nan 8.290 nan 0.000 0.411 87 M N -0.164 119.418 119.600 -0.029 0.000 2.073 87 M HA -0.142 4.338 4.480 0.000 0.000 0.259 87 M C 0.782 177.061 176.300 -0.035 0.000 1.079 87 M CA 1.461 56.736 55.300 -0.043 0.000 1.131 87 M CB -0.864 31.694 32.600 -0.069 0.000 1.316 87 M HN 0.075 nan 8.290 nan 0.000 0.415 88 D N 2.623 122.993 120.400 -0.051 0.000 2.778 88 D HA -0.089 4.551 4.640 0.000 0.000 0.248 88 D C -0.352 175.950 176.300 0.004 0.000 1.302 88 D CA 0.481 54.460 54.000 -0.034 0.000 1.030 88 D CB -0.476 40.285 40.800 -0.066 0.000 1.151 88 D HN 0.408 nan 8.370 nan 0.000 0.450 89 E N -0.075 120.127 120.200 0.004 0.000 2.675 89 E HA 0.103 4.453 4.350 0.000 0.000 0.236 89 E C 0.866 177.467 176.600 0.002 0.000 1.059 89 E CA -0.476 55.932 56.400 0.012 0.000 0.775 89 E CB 0.767 30.480 29.700 0.022 0.000 1.356 89 E HN 0.137 nan 8.360 nan 0.000 0.403 90 I N 2.436 123.005 120.570 -0.001 0.000 2.113 90 I HA -0.194 3.976 4.170 0.000 0.000 0.238 90 I C -0.373 175.743 176.117 -0.001 0.000 1.070 90 I CA 1.243 62.540 61.300 -0.005 0.000 1.332 90 I CB -0.261 37.733 38.000 -0.009 0.000 1.044 90 I HN 0.560 nan 8.210 nan 0.000 0.402 91 N N 3.949 122.650 118.700 0.002 0.000 2.558 91 N HA -0.262 4.478 4.740 0.000 0.000 0.302 91 N C -0.405 175.108 175.510 0.005 0.000 1.322 91 N CA 1.370 54.423 53.050 0.005 0.000 0.687 91 N CB -1.716 36.775 38.487 0.006 0.000 0.992 91 N HN 0.864 nan 8.380 nan 0.000 0.524 92 N N -2.298 116.405 118.700 0.006 0.000 2.607 92 N HA -0.180 4.560 4.740 0.000 0.000 0.285 92 N C -2.489 173.028 175.510 0.012 0.000 1.151 92 N CA -0.253 52.803 53.050 0.010 0.000 0.749 92 N CB -0.719 37.777 38.487 0.014 0.000 0.923 92 N HN 0.321 nan 8.380 nan 0.000 0.552 93 P HA 0.086 nan 4.420 nan 0.000 0.274 93 P C 0.199 177.514 177.300 0.025 0.000 1.231 93 P CA -0.246 62.861 63.100 0.011 0.000 0.790 93 P CB 1.193 32.893 31.700 -0.000 0.000 0.951 94 S N 1.099 116.821 115.700 0.038 0.000 2.651 94 S HA 0.477 4.947 4.470 0.000 0.000 0.246 94 S C -0.033 174.622 174.600 0.092 0.000 1.039 94 S CA -0.427 57.812 58.200 0.066 0.000 1.013 94 S CB -0.589 62.656 63.200 0.074 0.000 0.861 94 S HN 0.414 nan 8.310 nan 0.000 0.485 95 L N -0.255 121.007 121.223 0.065 0.000 2.940 95 L HA 0.525 4.865 4.340 0.000 0.000 0.247 95 L C -1.964 174.928 176.870 0.036 0.000 0.970 95 L CA 0.102 54.995 54.840 0.088 0.000 1.003 95 L CB 1.342 43.467 42.059 0.110 0.000 1.552 95 L HN 0.095 nan 8.230 nan 0.000 0.432 96 T N 3.289 117.866 114.554 0.038 0.000 2.985 96 T HA 0.661 5.011 4.350 0.000 0.000 0.315 96 T C -0.813 173.867 174.700 -0.032 0.000 1.001 96 T CA -0.373 61.716 62.100 -0.019 0.000 1.016 96 T CB 1.205 70.050 68.868 -0.038 0.000 0.993 96 T HN 0.445 nan 8.240 nan 0.000 0.454 97 V N 3.136 122.979 119.914 -0.118 0.000 2.834 97 V HA 0.620 4.740 4.120 0.000 0.000 0.313 97 V C 0.126 176.058 176.094 -0.271 0.000 1.060 97 V CA -0.972 61.173 62.300 -0.259 0.000 0.989 97 V CB 1.905 33.455 31.823 -0.455 0.000 1.041 97 V HN 0.653 nan 8.190 nan 0.000 0.459 98 K N 0.484 120.708 120.400 -0.292 0.000 2.385 98 K HA 0.730 5.050 4.320 0.000 0.000 0.248 98 K C -0.854 175.517 176.600 -0.383 0.000 0.955 98 K CA -0.515 55.601 56.287 -0.285 0.000 0.816 98 K CB 2.198 34.589 32.500 -0.183 0.000 1.250 98 K HN 0.820 nan 8.250 nan 0.000 0.434 99 T N 1.313 115.597 114.554 -0.450 0.000 2.909 99 T HA 0.615 4.965 4.350 0.000 0.000 0.299 99 T C -1.578 172.920 174.700 -0.337 0.000 1.073 99 T CA -0.801 60.942 62.100 -0.594 0.000 0.999 99 T CB 0.843 69.119 68.868 -0.986 0.000 1.098 99 T HN 0.374 nan 8.240 nan 0.000 0.477 100 M N 3.479 122.929 119.600 -0.251 0.000 2.165 100 M HA 0.360 4.840 4.480 0.000 0.000 0.283 100 M C 0.480 176.529 176.300 -0.417 0.000 0.978 100 M CA -0.604 54.537 55.300 -0.264 0.000 0.948 100 M CB 1.325 33.755 32.600 -0.284 0.000 1.599 100 M HN 0.869 nan 8.290 nan 0.000 0.450 101 G N 3.086 111.560 108.800 -0.544 0.000 2.441 101 G HA2 0.402 4.362 3.960 0.000 0.000 0.243 101 G HA3 0.402 4.362 3.960 0.000 0.000 0.243 101 G C -0.531 173.643 174.900 -1.209 0.000 1.281 101 G CA -0.002 44.373 45.100 -1.207 0.000 0.854 101 G HN 0.751 nan 8.290 nan 0.000 0.560 102 H N 0.472 118.799 119.070 -1.239 0.000 2.928 102 H HA 0.237 4.793 4.556 0.000 0.000 0.371 102 H C -0.378 174.341 175.328 -1.015 0.000 1.186 102 H CA -0.622 54.819 56.048 -1.011 0.000 1.134 102 H CB 1.856 30.735 29.762 -1.471 0.000 1.824 102 H HN 0.452 nan 8.280 nan 0.000 0.554 103 Q N 1.846 121.242 119.800 -0.675 0.000 2.388 103 Q HA -0.033 4.307 4.340 0.000 0.000 0.246 103 Q C -0.528 174.576 176.000 -1.493 0.000 1.246 103 Q CA 0.241 55.365 55.803 -1.131 0.000 0.895 103 Q CB 0.022 28.058 28.738 -1.170 0.000 1.510 103 Q HN 0.457 nan 8.270 nan 0.000 0.503 104 W N 1.816 123.010 121.300 -0.177 0.000 3.271 104 W HA -0.213 4.447 4.660 0.000 0.000 0.372 104 W C -0.963 175.462 176.519 -0.157 0.000 1.451 104 W CA -0.075 57.211 57.345 -0.098 0.000 0.675 104 W CB -3.239 26.277 29.460 0.093 0.000 2.599 104 W HN 0.687 nan 8.180 nan 0.000 1.135 105 Y N -3.655 116.424 120.300 -0.368 0.000 2.879 105 Y HA 0.588 5.138 4.550 0.000 0.000 0.385 105 Y C -1.448 174.230 175.900 -0.370 0.000 1.153 105 Y CA -2.780 55.063 58.100 -0.428 0.000 1.245 105 Y CB 0.019 37.801 38.460 -1.130 0.000 1.472 105 Y HN -0.104 nan 8.280 nan 0.000 0.490 106 W N 2.152 123.544 121.300 0.154 0.000 2.666 106 W HA 0.749 5.409 4.660 0.000 0.000 0.334 106 W C -0.464 176.225 176.519 0.284 0.000 1.051 106 W CA -0.560 56.831 57.345 0.076 0.000 1.224 106 W CB 2.344 31.840 29.460 0.060 0.000 1.405 106 W HN 0.737 nan 8.180 nan 0.000 0.513 107 S N 1.852 117.755 115.700 0.338 0.000 2.501 107 S HA 0.702 5.172 4.470 0.000 0.000 0.301 107 S C -1.433 173.100 174.600 -0.113 0.000 1.096 107 S CA -0.599 57.770 58.200 0.282 0.000 1.063 107 S CB 0.907 64.319 63.200 0.354 0.000 1.042 107 S HN 0.330 nan 8.310 nan 0.000 0.494 108 Y N 0.723 120.909 120.300 -0.191 0.000 2.429 108 Y HA 0.555 5.105 4.550 0.000 0.000 0.342 108 Y C 0.221 175.933 175.900 -0.313 0.000 1.004 108 Y CA -0.943 56.948 58.100 -0.347 0.000 1.075 108 Y CB 1.886 40.034 38.460 -0.520 0.000 1.214 108 Y HN 0.716 nan 8.280 nan 0.000 0.455 109 E N 2.410 122.540 120.200 -0.117 0.000 2.244 109 E HA 0.324 4.674 4.350 0.000 0.000 0.260 109 E C -1.847 174.781 176.600 0.046 0.000 0.884 109 E CA -0.735 55.677 56.400 0.019 0.000 0.777 109 E CB 1.360 31.058 29.700 -0.004 0.000 1.197 109 E HN 0.472 nan 8.360 nan 0.000 0.416 110 Y N 1.200 121.599 120.300 0.165 0.000 2.342 110 Y HA 0.258 4.808 4.550 0.000 0.000 0.338 110 Y C 0.991 176.981 175.900 0.151 0.000 0.965 110 Y CA -0.626 57.599 58.100 0.209 0.000 1.159 110 Y CB 1.710 40.393 38.460 0.372 0.000 1.157 110 Y HN 0.463 nan 8.280 nan 0.000 0.486 111 T N -2.923 111.763 114.554 0.221 0.000 3.541 111 T HA 0.108 4.458 4.350 0.000 0.000 0.309 111 T C 0.484 175.201 174.700 0.027 0.000 0.973 111 T CA -0.363 61.813 62.100 0.127 0.000 0.993 111 T CB -0.032 68.883 68.868 0.080 0.000 1.206 111 T HN 0.408 nan 8.240 nan 0.000 0.489 112 D N 1.127 121.503 120.400 -0.040 0.000 2.123 112 D HA -0.019 4.622 4.640 0.000 0.000 0.196 112 D C 0.722 176.728 176.300 -0.490 0.000 0.992 112 D CA 1.756 55.548 54.000 -0.346 0.000 0.833 112 D CB 0.161 40.599 40.800 -0.602 0.000 0.954 112 D HN 0.590 nan 8.370 nan 0.000 0.455 113 Y N -0.138 120.213 120.300 0.086 0.000 3.026 113 Y HA 0.252 4.802 4.550 0.000 0.000 0.160 113 Y C 1.037 176.966 175.900 0.047 0.000 0.896 113 Y CA -0.707 57.427 58.100 0.056 0.000 1.769 113 Y CB -0.586 37.901 38.460 0.045 0.000 1.264 113 Y HN -0.328 nan 8.280 nan 0.000 0.400 114 E N 1.010 121.368 120.200 0.263 0.000 2.392 114 E HA 0.107 4.457 4.350 0.000 0.000 0.256 114 E C -1.277 175.400 176.600 0.127 0.000 1.145 114 E CA -0.037 56.444 56.400 0.134 0.000 0.929 114 E CB 0.238 29.982 29.700 0.073 0.000 0.998 114 E HN 0.171 nan 8.360 nan 0.000 0.442 115 D N 2.177 122.634 120.400 0.095 0.000 2.638 115 D HA 0.132 4.772 4.640 0.000 0.000 0.245 115 D C -0.844 175.531 176.300 0.126 0.000 1.176 115 D CA -0.398 53.666 54.000 0.107 0.000 0.996 115 D CB -0.270 40.578 40.800 0.081 0.000 1.012 115 D HN 0.133 nan 8.370 nan 0.000 0.515 116 L N 2.102 123.425 121.223 0.168 0.000 2.361 116 L HA 0.354 4.694 4.340 0.000 0.000 0.278 116 L C -0.230 176.849 176.870 0.348 0.000 1.113 116 L CA -0.160 54.807 54.840 0.212 0.000 0.849 116 L CB 0.221 42.370 42.059 0.150 0.000 1.155 116 L HN 0.169 nan 8.230 nan 0.000 0.452 117 S N 4.910 120.815 115.700 0.343 0.000 2.603 117 S HA 0.790 5.260 4.470 0.000 0.000 0.274 117 S C -0.796 174.021 174.600 0.362 0.000 1.168 117 S CA -0.794 57.577 58.200 0.286 0.000 0.963 117 S CB 0.714 64.014 63.200 0.167 0.000 1.078 117 S HN 0.623 nan 8.310 nan 0.000 0.477 118 F N -0.479 119.655 119.950 0.307 0.000 2.675 118 F HA 0.897 5.425 4.527 0.000 0.000 0.324 118 F C -0.743 175.259 175.800 0.337 0.000 1.106 118 F CA -1.116 57.043 58.000 0.265 0.000 0.970 118 F CB 0.062 39.213 39.000 0.252 0.000 1.385 118 F HN 0.362 nan 8.300 nan 0.000 0.489 119 D N -0.411 120.272 120.400 0.472 0.000 2.478 119 D HA 0.568 5.208 4.640 0.000 0.000 0.263 119 D C -1.110 175.550 176.300 0.601 0.000 1.153 119 D CA -0.448 53.808 54.000 0.427 0.000 1.038 119 D CB 1.659 42.592 40.800 0.221 0.000 1.120 119 D HN 0.555 nan 8.370 nan 0.000 0.564 120 S N 0.031 116.102 115.700 0.618 0.000 2.536 120 S HA 0.352 4.822 4.470 0.000 0.000 0.246 120 S C -1.855 173.084 174.600 0.565 0.000 1.077 120 S CA -0.563 58.004 58.200 0.612 0.000 1.091 120 S CB -0.437 63.154 63.200 0.653 0.000 1.148 120 S HN 0.245 nan 8.310 nan 0.000 0.447 121 Y N 2.289 122.770 120.300 0.302 0.000 2.528 121 Y HA 0.548 5.098 4.550 0.000 0.000 0.335 121 Y C 0.546 176.597 175.900 0.252 0.000 1.093 121 Y CA -1.125 57.147 58.100 0.286 0.000 1.134 121 Y CB 1.274 39.845 38.460 0.186 0.000 1.253 121 Y HN 0.617 nan 8.280 nan 0.000 0.478 122 M N 3.079 122.938 119.600 0.431 0.000 2.242 122 M HA 0.371 4.851 4.480 0.000 0.000 0.344 122 M C -1.002 175.455 176.300 0.262 0.000 1.140 122 M CA -0.010 55.484 55.300 0.323 0.000 1.160 122 M CB 0.335 33.133 32.600 0.330 0.000 1.491 122 M HN 0.578 nan 8.290 nan 0.000 0.459 123 I N 6.405 127.096 120.570 0.202 0.000 2.379 123 I HA 0.232 4.402 4.170 0.000 0.000 0.290 123 I C -2.048 174.140 176.117 0.119 0.000 1.063 123 I CA -1.940 59.447 61.300 0.145 0.000 1.351 123 I CB 0.391 38.465 38.000 0.124 0.000 1.410 123 I HN 0.486 nan 8.210 nan 0.000 0.505 124 P HA -0.030 nan 4.420 nan 0.000 0.263 124 P C 0.898 178.224 177.300 0.043 0.000 1.175 124 P CA 0.313 63.444 63.100 0.052 0.000 0.761 124 P CB 0.485 32.205 31.700 0.034 0.000 0.794 125 T N 1.058 115.630 114.554 0.029 0.000 2.760 125 T HA -0.191 4.159 4.350 0.000 0.000 0.269 125 T C 1.648 176.363 174.700 0.024 0.000 1.047 125 T CA 2.271 64.390 62.100 0.030 0.000 1.139 125 T CB -0.516 68.364 68.868 0.019 0.000 0.855 125 T HN 0.519 nan 8.240 nan 0.000 0.471 126 S N 2.140 117.849 115.700 0.015 0.000 2.343 126 S HA -0.115 4.355 4.470 0.000 0.000 0.219 126 S C 1.603 176.214 174.600 0.020 0.000 1.033 126 S CA 0.870 59.078 58.200 0.013 0.000 1.014 126 S CB -0.474 62.730 63.200 0.007 0.000 0.915 126 S HN 0.632 nan 8.310 nan 0.000 0.435 127 E N 1.458 121.673 120.200 0.024 0.000 2.428 127 E HA 0.101 4.451 4.350 0.000 0.000 0.199 127 E C -0.558 176.064 176.600 0.037 0.000 1.172 127 E CA -0.020 56.397 56.400 0.028 0.000 0.941 127 E CB -0.605 29.114 29.700 0.031 0.000 1.001 127 E HN 0.488 nan 8.360 nan 0.000 0.501 128 L N 1.463 122.708 121.223 0.037 0.000 2.312 128 L HA 0.223 4.563 4.340 0.000 0.000 0.281 128 L C 0.315 177.205 176.870 0.033 0.000 1.070 128 L CA -0.399 54.467 54.840 0.043 0.000 0.805 128 L CB 0.931 43.017 42.059 0.045 0.000 1.174 128 L HN -0.136 nan 8.230 nan 0.000 0.434 129 K N 3.900 124.321 120.400 0.035 0.000 2.172 129 K HA 0.344 4.664 4.320 0.000 0.000 0.276 129 K C -2.346 174.270 176.600 0.026 0.000 1.013 129 K CA -1.775 54.528 56.287 0.027 0.000 0.913 129 K CB 0.625 33.141 32.500 0.027 0.000 1.055 129 K HN 0.237 nan 8.250 nan 0.000 0.461 130 P HA -0.200 nan 4.420 nan 0.000 0.260 130 P C 0.623 177.934 177.300 0.018 0.000 1.147 130 P CA 1.528 64.638 63.100 0.017 0.000 0.758 130 P CB 0.277 31.985 31.700 0.014 0.000 0.744 131 G N 1.967 110.777 108.800 0.017 0.000 2.213 131 G HA2 -0.207 3.753 3.960 0.000 0.000 0.236 131 G HA3 -0.207 3.753 3.960 0.000 0.000 0.236 131 G C 0.055 174.967 174.900 0.020 0.000 0.991 131 G CA -0.400 44.710 45.100 0.016 0.000 0.629 131 G HN 0.553 nan 8.290 nan 0.000 0.517 132 E N 0.524 120.743 120.200 0.031 0.000 2.354 132 E HA 0.434 4.784 4.350 0.000 0.000 0.269 132 E C 0.528 177.147 176.600 0.032 0.000 1.036 132 E CA -0.494 55.934 56.400 0.046 0.000 0.876 132 E CB 0.965 30.702 29.700 0.062 0.000 1.009 132 E HN 0.333 nan 8.360 nan 0.000 0.416 133 L N 3.913 125.148 121.223 0.020 0.000 2.456 133 L HA 0.076 4.416 4.340 0.000 0.000 0.277 133 L C 1.977 178.862 176.870 0.025 0.000 1.124 133 L CA 0.085 54.910 54.840 -0.025 0.000 0.880 133 L CB 0.027 41.989 42.059 -0.162 0.000 1.192 133 L HN 0.634 nan 8.230 nan 0.000 0.463 134 R N 3.452 123.967 120.500 0.025 0.000 2.190 134 R HA -0.220 4.120 4.340 0.000 0.000 0.255 134 R C 1.229 177.584 176.300 0.091 0.000 1.143 134 R CA 2.121 58.252 56.100 0.052 0.000 0.965 134 R CB -0.044 30.282 30.300 0.043 0.000 0.889 134 R HN 0.673 nan 8.270 nan 0.000 0.448 135 L N -0.517 120.765 121.223 0.097 0.000 2.966 135 L HA 0.174 4.514 4.340 0.000 0.000 0.262 135 L C 1.126 178.095 176.870 0.165 0.000 1.165 135 L CA -0.281 54.655 54.840 0.160 0.000 0.978 135 L CB 0.691 42.860 42.059 0.185 0.000 1.337 135 L HN 0.141 nan 8.230 nan 0.000 0.563 136 L N -0.981 120.326 121.223 0.139 0.000 2.554 136 L HA 0.158 4.498 4.340 0.000 0.000 0.225 136 L C 0.539 177.619 176.870 0.349 0.000 1.104 136 L CA 0.059 55.032 54.840 0.222 0.000 0.866 136 L CB 0.141 42.274 42.059 0.122 0.000 1.047 136 L HN 0.105 nan 8.230 nan 0.000 0.468 137 E N 1.255 121.620 120.200 0.276 0.000 2.316 137 E HA 0.190 4.540 4.350 0.000 0.000 0.275 137 E C -0.550 176.179 176.600 0.215 0.000 1.029 137 E CA 0.097 56.655 56.400 0.264 0.000 0.871 137 E CB 2.439 32.258 29.700 0.199 0.000 1.022 137 E HN -0.203 nan 8.360 nan 0.000 0.418 138 V N 3.103 123.123 119.914 0.176 0.000 2.667 138 V HA 0.056 4.176 4.120 0.000 0.000 0.308 138 V C 0.910 177.103 176.094 0.165 0.000 1.048 138 V CA -0.519 61.899 62.300 0.197 0.000 0.928 138 V CB 1.876 33.814 31.823 0.191 0.000 1.004 138 V HN 0.693 nan 8.190 nan 0.000 0.444 139 D N 3.760 124.279 120.400 0.199 0.000 2.117 139 D HA -0.088 4.552 4.640 0.000 0.000 0.197 139 D C 0.201 176.582 176.300 0.136 0.000 0.987 139 D CA 1.157 55.247 54.000 0.151 0.000 0.829 139 D CB -0.190 40.697 40.800 0.145 0.000 0.961 139 D HN 0.485 nan 8.370 nan 0.000 0.460 140 N N 0.262 119.078 118.700 0.194 0.000 2.479 140 N HA 0.286 5.026 4.740 0.000 0.000 0.261 140 N C -0.777 174.825 175.510 0.154 0.000 0.979 140 N CA -0.543 52.616 53.050 0.182 0.000 0.930 140 N CB 1.579 40.252 38.487 0.309 0.000 1.172 140 N HN 0.052 nan 8.380 nan 0.000 0.499 141 R N 0.151 120.669 120.500 0.031 0.000 2.582 141 R HA 0.297 4.637 4.340 0.000 0.000 0.271 141 R C 0.046 176.302 176.300 -0.075 0.000 1.078 141 R CA -0.722 55.332 56.100 -0.076 0.000 1.127 141 R CB 0.863 31.065 30.300 -0.163 0.000 1.038 141 R HN 0.332 nan 8.270 nan 0.000 0.500 142 V N 2.640 122.449 119.914 -0.174 0.000 2.389 142 V HA 0.198 4.318 4.120 0.000 0.000 0.264 142 V C -0.074 175.909 176.094 -0.185 0.000 1.049 142 V CA -0.445 61.778 62.300 -0.130 0.000 0.932 142 V CB 1.117 32.726 31.823 -0.356 0.000 1.011 142 V HN 0.395 nan 8.190 nan 0.000 0.475 143 V N 7.895 127.551 119.914 -0.431 0.000 2.498 143 V HA 0.523 4.643 4.120 0.000 0.000 0.279 143 V C 0.259 176.161 176.094 -0.319 0.000 1.048 143 V CA -0.186 61.721 62.300 -0.656 0.000 0.967 143 V CB 1.127 32.004 31.823 -1.575 0.000 0.988 143 V HN 0.870 nan 8.190 nan 0.000 0.473 144 L N 6.324 127.389 121.223 -0.264 0.000 2.424 144 L HA 0.539 4.879 4.340 0.000 0.000 0.258 144 L C -2.646 174.031 176.870 -0.322 0.000 0.995 144 L CA -1.876 52.750 54.840 -0.358 0.000 0.821 144 L CB 3.213 45.172 42.059 -0.167 0.000 1.383 144 L HN 0.381 nan 8.230 nan 0.000 0.410 145 P HA 0.128 nan 4.420 nan 0.000 0.280 145 P C -0.611 176.649 177.300 -0.067 0.000 1.300 145 P CA -0.427 62.574 63.100 -0.165 0.000 0.785 145 P CB 0.649 32.252 31.700 -0.162 0.000 0.874 146 M N 0.920 120.513 119.600 -0.012 0.000 2.245 146 M HA 0.083 4.563 4.480 0.000 0.000 0.312 146 M C 0.520 176.833 176.300 0.021 0.000 1.070 146 M CA 0.639 55.947 55.300 0.014 0.000 1.162 146 M CB -0.481 32.137 32.600 0.030 0.000 1.448 146 M HN 0.342 nan 8.290 nan 0.000 0.446 147 E N -1.006 119.208 120.200 0.023 0.000 2.722 147 E HA -0.212 4.138 4.350 0.000 0.000 0.265 147 E C -0.934 175.676 176.600 0.018 0.000 1.081 147 E CA 0.763 57.176 56.400 0.022 0.000 0.781 147 E CB -1.409 28.308 29.700 0.029 0.000 1.372 147 E HN 0.749 nan 8.360 nan 0.000 0.423 148 M N 0.080 119.685 119.600 0.008 0.000 2.464 148 M HA 0.195 4.675 4.480 0.000 0.000 0.308 148 M C -0.282 176.018 176.300 0.001 0.000 1.127 148 M CA -0.442 54.862 55.300 0.008 0.000 0.913 148 M CB 2.056 34.657 32.600 0.002 0.000 1.689 148 M HN -0.181 nan 8.290 nan 0.000 0.445 149 T N 4.777 119.335 114.554 0.007 0.000 2.775 149 T HA 0.400 4.750 4.350 0.000 0.000 0.287 149 T C -0.098 174.601 174.700 -0.001 0.000 0.909 149 T CA 0.073 62.175 62.100 0.003 0.000 1.081 149 T CB -0.755 68.116 68.868 0.006 0.000 0.891 149 T HN 0.359 nan 8.240 nan 0.000 0.544 150 I N 3.187 123.751 120.570 -0.010 0.000 2.437 150 I HA 0.457 4.627 4.170 0.000 0.000 0.298 150 I C 0.611 176.711 176.117 -0.028 0.000 0.984 150 I CA -1.029 60.260 61.300 -0.019 0.000 1.214 150 I CB 1.494 39.475 38.000 -0.032 0.000 1.365 150 I HN 0.347 nan 8.210 nan 0.000 0.469 151 R N 7.017 127.494 120.500 -0.039 0.000 2.255 151 R HA 0.511 4.851 4.340 0.000 0.000 0.326 151 R C -1.194 175.045 176.300 -0.101 0.000 0.986 151 R CA -0.623 55.444 56.100 -0.056 0.000 0.847 151 R CB 1.028 31.300 30.300 -0.047 0.000 1.111 151 R HN 0.558 nan 8.270 nan 0.000 0.452 152 M N 6.009 125.529 119.600 -0.135 0.000 2.336 152 M HA 0.348 4.828 4.480 0.000 0.000 0.342 152 M C -0.819 175.345 176.300 -0.226 0.000 1.128 152 M CA -0.715 54.438 55.300 -0.245 0.000 1.016 152 M CB 1.646 34.034 32.600 -0.353 0.000 1.665 152 M HN 0.555 nan 8.290 nan 0.000 0.445 153 L N 3.927 124.996 121.223 -0.256 0.000 2.318 153 L HA 0.494 4.834 4.340 0.000 0.000 0.277 153 L C -0.532 176.186 176.870 -0.254 0.000 1.008 153 L CA -0.807 53.914 54.840 -0.199 0.000 0.846 153 L CB 1.459 43.429 42.059 -0.147 0.000 1.220 153 L HN 0.354 nan 8.230 nan 0.000 0.423 154 V N 1.965 121.748 119.914 -0.220 0.000 2.567 154 V HA 0.678 4.798 4.120 0.000 0.000 0.289 154 V C 0.275 176.307 176.094 -0.104 0.000 1.049 154 V CA -0.067 62.115 62.300 -0.197 0.000 0.969 154 V CB 1.512 33.271 31.823 -0.108 0.000 0.995 154 V HN 0.848 nan 8.190 nan 0.000 0.471 155 S N 2.043 117.690 115.700 -0.089 0.000 2.694 155 S HA 0.726 5.196 4.470 0.000 0.000 0.273 155 S C -0.999 173.531 174.600 -0.117 0.000 1.180 155 S CA 0.121 58.271 58.200 -0.084 0.000 0.864 155 S CB 1.821 64.958 63.200 -0.105 0.000 1.198 155 S HN 1.126 nan 8.310 nan 0.000 0.499 156 S N -0.522 115.085 115.700 -0.155 0.000 2.607 156 S HA 0.594 5.064 4.470 0.000 0.000 0.273 156 S C -0.950 173.490 174.600 -0.266 0.000 1.148 156 S CA -0.350 57.702 58.200 -0.247 0.000 0.833 156 S CB 1.800 64.927 63.200 -0.123 0.000 1.130 156 S HN 0.702 nan 8.310 nan 0.000 0.470 157 E N 0.206 120.175 120.200 -0.385 0.000 2.526 157 E HA 0.175 4.525 4.350 0.000 0.000 0.208 157 E C -0.552 175.937 176.600 -0.184 0.000 0.997 157 E CA 0.190 56.427 56.400 -0.273 0.000 0.961 157 E CB 0.449 29.970 29.700 -0.298 0.000 1.030 157 E HN 0.716 nan 8.360 nan 0.000 0.483 158 D N -1.369 118.922 120.400 -0.181 0.000 2.805 158 D HA 0.007 4.647 4.640 0.000 0.000 0.119 158 D C 0.625 176.859 176.300 -0.109 0.000 1.340 158 D CA -0.103 53.820 54.000 -0.128 0.000 1.526 158 D CB -0.234 40.481 40.800 -0.143 0.000 1.924 158 D HN -0.079 nan 8.370 nan 0.000 0.210 159 V N -0.424 119.417 119.914 -0.123 0.000 3.489 159 V HA 0.461 4.581 4.120 0.000 0.000 0.297 159 V C 0.613 176.583 176.094 -0.207 0.000 1.071 159 V CA -1.053 61.153 62.300 -0.155 0.000 1.074 159 V CB -0.005 31.715 31.823 -0.170 0.000 1.188 159 V HN 0.366 nan 8.190 nan 0.000 0.458 160 L N 1.586 122.675 121.223 -0.224 0.000 2.436 160 L HA 0.481 4.821 4.340 0.000 0.000 0.265 160 L C 0.271 176.913 176.870 -0.381 0.000 1.168 160 L CA 0.053 54.781 54.840 -0.187 0.000 0.815 160 L CB 0.189 42.180 42.059 -0.113 0.000 1.109 160 L HN 0.770 nan 8.230 nan 0.000 0.462 161 H N 0.284 119.338 119.070 -0.027 0.000 2.966 161 H HA 0.411 4.967 4.556 0.000 0.000 0.330 161 H C -1.302 174.130 175.328 0.173 0.000 1.292 161 H CA -0.632 55.427 56.048 0.018 0.000 1.127 161 H CB 2.341 31.964 29.762 -0.231 0.000 1.863 161 H HN 0.428 nan 8.280 nan 0.000 0.543 162 S N 0.670 116.669 115.700 0.499 0.000 2.668 162 S HA 0.190 4.660 4.470 0.000 0.000 0.277 162 S C -1.767 173.172 174.600 0.566 0.000 1.170 162 S CA -0.645 57.816 58.200 0.435 0.000 0.994 162 S CB 0.546 63.894 63.200 0.247 0.000 1.051 162 S HN 0.479 nan 8.310 nan 0.000 0.484 163 W N 5.756 127.204 121.300 0.246 0.000 2.387 163 W HA 0.657 5.317 4.660 0.000 0.000 0.310 163 W C -0.278 176.180 176.519 -0.102 0.000 1.181 163 W CA -0.040 57.214 57.345 -0.152 0.000 1.333 163 W CB 0.557 29.820 29.460 -0.329 0.000 1.286 163 W HN 0.806 nan 8.180 nan 0.000 0.455 164 A N 4.617 127.175 122.820 -0.438 0.000 2.414 164 A HA 0.784 5.104 4.320 0.000 0.000 0.306 164 A C -1.769 175.480 177.584 -0.557 0.000 1.054 164 A CA -0.733 51.086 52.037 -0.362 0.000 0.724 164 A CB 1.784 20.699 19.000 -0.142 0.000 1.267 164 A HN 0.417 nan 8.150 nan 0.000 0.418 165 V N 4.057 123.700 119.914 -0.453 0.000 2.558 165 V HA 0.221 4.341 4.120 0.000 0.000 0.261 165 V C -2.043 173.937 176.094 -0.190 0.000 0.958 165 V CA -0.860 61.223 62.300 -0.361 0.000 0.852 165 V CB 1.088 32.633 31.823 -0.463 0.000 1.067 165 V HN 0.737 nan 8.190 nan 0.000 0.468 166 P HA -0.209 nan 4.420 nan 0.000 0.219 166 P C 1.784 179.022 177.300 -0.103 0.000 1.158 166 P CA 1.977 65.025 63.100 -0.087 0.000 0.895 166 P CB 0.195 31.874 31.700 -0.036 0.000 0.792 167 S N -0.857 114.786 115.700 -0.094 0.000 2.420 167 S HA -0.123 4.347 4.470 0.000 0.000 0.237 167 S C 1.635 176.109 174.600 -0.209 0.000 1.023 167 S CA 1.142 59.255 58.200 -0.146 0.000 0.991 167 S CB -0.922 62.165 63.200 -0.187 0.000 0.792 167 S HN 0.191 nan 8.310 nan 0.000 0.488 168 L N 0.108 121.223 121.223 -0.181 0.000 2.616 168 L HA 0.331 4.671 4.340 0.000 0.000 0.229 168 L C 1.371 178.164 176.870 -0.130 0.000 1.110 168 L CA 0.221 54.964 54.840 -0.160 0.000 0.884 168 L CB -0.574 41.416 42.059 -0.115 0.000 1.115 168 L HN 0.428 nan 8.230 nan 0.000 0.481 169 G N 2.026 110.743 108.800 -0.139 0.000 2.256 169 G HA2 -0.236 3.724 3.960 0.000 0.000 0.272 169 G HA3 -0.236 3.724 3.960 0.000 0.000 0.272 169 G C -0.275 174.570 174.900 -0.091 0.000 1.076 169 G CA 0.285 45.302 45.100 -0.138 0.000 0.882 169 G HN 0.331 nan 8.290 nan 0.000 0.497 170 L N -2.313 118.864 121.223 -0.077 0.000 2.401 170 L HA 1.035 5.375 4.340 0.000 0.000 0.266 170 L C -0.372 176.479 176.870 -0.031 0.000 0.991 170 L CA -1.450 53.375 54.840 -0.025 0.000 0.818 170 L CB 2.481 44.569 42.059 0.049 0.000 1.321 170 L HN 0.188 nan 8.230 nan 0.000 0.413 171 K N 0.699 121.116 120.400 0.028 0.000 2.587 171 K HA 0.678 4.998 4.320 0.000 0.000 0.256 171 K C -1.722 174.935 176.600 0.095 0.000 0.974 171 K CA -0.167 56.150 56.287 0.050 0.000 0.855 171 K CB 2.193 34.705 32.500 0.019 0.000 1.292 171 K HN 0.760 nan 8.250 nan 0.000 0.444 172 T N 3.291 117.942 114.554 0.161 0.000 3.050 172 T HA 0.212 4.562 4.350 0.000 0.000 0.310 172 T C -1.396 173.406 174.700 0.171 0.000 0.978 172 T CA -0.744 61.437 62.100 0.135 0.000 1.013 172 T CB 1.003 69.944 68.868 0.122 0.000 1.000 172 T HN 0.569 nan 8.240 nan 0.000 0.447 173 D N 2.673 123.148 120.400 0.125 0.000 2.506 173 D HA 0.361 5.001 4.640 0.000 0.000 0.234 173 D C 0.199 176.578 176.300 0.132 0.000 1.143 173 D CA 0.383 54.464 54.000 0.134 0.000 0.871 173 D CB 0.503 41.347 40.800 0.073 0.000 1.190 173 D HN 0.674 nan 8.370 nan 0.000 0.459 174 A N 3.139 126.063 122.820 0.174 0.000 2.294 174 A HA 0.505 4.825 4.320 0.000 0.000 0.316 174 A C -0.259 177.352 177.584 0.046 0.000 1.359 174 A CA -0.554 51.561 52.037 0.130 0.000 0.956 174 A CB -0.137 18.995 19.000 0.221 0.000 1.155 174 A HN 0.518 nan 8.150 nan 0.000 0.544 175 I N 4.774 125.346 120.570 0.004 0.000 2.389 175 I HA 0.333 4.503 4.170 0.000 0.000 0.288 175 I C -2.141 173.948 176.117 -0.046 0.000 0.999 175 I CA -2.416 58.869 61.300 -0.025 0.000 1.129 175 I CB 2.293 40.280 38.000 -0.021 0.000 1.288 175 I HN 0.423 nan 8.210 nan 0.000 0.444 176 P HA 0.002 nan 4.420 nan 0.000 0.262 176 P C 0.866 178.133 177.300 -0.055 0.000 1.182 176 P CA 0.746 63.803 63.100 -0.070 0.000 0.761 176 P CB 0.716 32.372 31.700 -0.072 0.000 0.795 177 G N 2.004 110.771 108.800 -0.056 0.000 2.179 177 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 177 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 177 G C 0.282 175.157 174.900 -0.041 0.000 0.977 177 G CA -0.019 45.055 45.100 -0.044 0.000 0.641 177 G HN 0.746 nan 8.290 nan 0.000 0.533 178 R N -0.356 120.117 120.500 -0.044 0.000 2.670 178 R HA 0.725 5.065 4.340 0.000 0.000 0.289 178 R C -0.867 175.405 176.300 -0.047 0.000 0.965 178 R CA -0.935 55.141 56.100 -0.039 0.000 0.899 178 R CB 0.883 31.164 30.300 -0.032 0.000 1.173 178 R HN 0.135 nan 8.270 nan 0.000 0.456 179 L N 4.391 125.586 121.223 -0.046 0.000 2.324 179 L HA 0.386 4.726 4.340 0.000 0.000 0.274 179 L C -0.796 176.043 176.870 -0.051 0.000 1.012 179 L CA -0.742 54.064 54.840 -0.056 0.000 0.859 179 L CB 1.380 43.405 42.059 -0.057 0.000 1.224 179 L HN 0.538 nan 8.230 nan 0.000 0.429 180 N N 2.964 121.632 118.700 -0.052 0.000 2.473 180 N HA 0.267 5.007 4.740 0.000 0.000 0.291 180 N C -0.600 174.875 175.510 -0.058 0.000 1.083 180 N CA -0.340 52.685 53.050 -0.042 0.000 0.951 180 N CB 2.242 40.716 38.487 -0.021 0.000 1.164 180 N HN 0.519 nan 8.380 nan 0.000 0.480 181 Q N 0.235 120.006 119.800 -0.049 0.000 2.226 181 Q HA 0.565 4.905 4.340 0.000 0.000 0.256 181 Q C -1.023 174.951 176.000 -0.043 0.000 0.962 181 Q CA -0.451 55.318 55.803 -0.056 0.000 0.887 181 Q CB 1.189 29.900 28.738 -0.044 0.000 1.282 181 Q HN 0.534 nan 8.270 nan 0.000 0.449 182 T N 1.357 115.882 114.554 -0.048 0.000 3.097 182 T HA 0.326 4.676 4.350 0.000 0.000 0.332 182 T C -1.459 173.227 174.700 -0.023 0.000 1.269 182 T CA -0.516 61.572 62.100 -0.020 0.000 1.076 182 T CB 1.530 70.410 68.868 0.020 0.000 1.209 182 T HN 0.564 nan 8.240 nan 0.000 0.474 183 T N 5.000 119.548 114.554 -0.011 0.000 2.733 183 T HA 0.513 4.863 4.350 0.000 0.000 0.294 183 T C -0.054 174.649 174.700 0.006 0.000 0.956 183 T CA -0.403 61.691 62.100 -0.010 0.000 0.987 183 T CB 0.344 69.205 68.868 -0.012 0.000 0.920 183 T HN 0.583 nan 8.240 nan 0.000 0.470 184 L N 4.328 125.558 121.223 0.013 0.000 2.360 184 L HA 0.798 5.138 4.340 0.000 0.000 0.271 184 L C -0.595 176.281 176.870 0.009 0.000 1.057 184 L CA -0.749 54.110 54.840 0.032 0.000 0.803 184 L CB 1.276 43.379 42.059 0.074 0.000 1.207 184 L HN 0.512 nan 8.230 nan 0.000 0.445 185 M N 4.807 124.408 119.600 0.002 0.000 2.488 185 M HA 0.140 4.620 4.480 0.000 0.000 0.174 185 M C -1.232 175.060 176.300 -0.014 0.000 0.963 185 M CA -0.005 55.292 55.300 -0.006 0.000 0.900 185 M CB 0.896 33.490 32.600 -0.009 0.000 2.927 185 M HN 0.737 nan 8.290 nan 0.000 0.394 186 S N 1.596 117.295 115.700 -0.001 0.000 2.655 186 S HA 0.737 5.207 4.470 0.000 0.000 0.265 186 S C 0.761 175.363 174.600 0.003 0.000 1.240 186 S CA 0.504 58.701 58.200 -0.005 0.000 0.986 186 S CB 0.857 64.092 63.200 0.059 0.000 0.985 186 S HN 0.772 nan 8.310 nan 0.000 0.562 187 S N 0.696 116.398 115.700 0.002 0.000 3.082 187 S HA 0.463 4.933 4.470 0.000 0.000 0.253 187 S C -0.165 174.454 174.600 0.031 0.000 0.961 187 S CA -0.702 57.506 58.200 0.012 0.000 1.129 187 S CB 0.017 63.215 63.200 -0.004 0.000 1.083 187 S HN 0.683 nan 8.310 nan 0.000 0.605 188 R N 1.803 122.345 120.500 0.069 0.000 2.561 188 R HA 0.498 4.838 4.340 0.000 0.000 0.266 188 R C -3.344 173.062 176.300 0.176 0.000 1.091 188 R CA -1.094 55.071 56.100 0.108 0.000 0.927 188 R CB 2.212 32.577 30.300 0.108 0.000 1.240 188 R HN 0.098 nan 8.270 nan 0.000 0.449 189 P HA 0.502 nan 4.420 nan 0.000 0.282 189 P C -0.615 176.657 177.300 -0.046 0.000 1.249 189 P CA -0.057 63.058 63.100 0.025 0.000 0.806 189 P CB 2.050 33.736 31.700 -0.024 0.000 0.984 190 G N 1.238 109.889 108.800 -0.249 0.000 2.404 190 G HA2 0.313 4.273 3.960 0.000 0.000 0.253 190 G HA3 0.313 4.273 3.960 0.000 0.000 0.253 190 G C -2.068 172.428 174.900 -0.674 0.000 1.253 190 G CA -0.711 44.124 45.100 -0.441 0.000 0.917 190 G HN 0.449 nan 8.290 nan 0.000 0.480 191 L N 0.712 121.490 121.223 -0.742 0.000 2.372 191 L HA 0.525 4.865 4.340 0.000 0.000 0.273 191 L C -1.482 175.048 176.870 -0.567 0.000 0.989 191 L CA -0.738 53.753 54.840 -0.581 0.000 0.841 191 L CB 1.754 43.669 42.059 -0.240 0.000 1.225 191 L HN 0.448 nan 8.230 nan 0.000 0.414 192 Y N 2.426 122.669 120.300 -0.095 0.000 2.356 192 Y HA 0.456 5.006 4.550 0.000 0.000 0.334 192 Y C -0.202 175.646 175.900 -0.086 0.000 0.958 192 Y CA -1.218 56.877 58.100 -0.008 0.000 1.196 192 Y CB 0.698 39.133 38.460 -0.041 0.000 1.137 192 Y HN 0.307 nan 8.280 nan 0.000 0.485 193 Y N 1.149 121.485 120.300 0.059 0.000 2.316 193 Y HA 0.724 5.274 4.550 0.000 0.000 0.324 193 Y C 0.919 176.769 175.900 -0.082 0.000 1.267 193 Y CA -0.854 57.233 58.100 -0.022 0.000 1.311 193 Y CB 1.456 39.913 38.460 -0.005 0.000 1.267 193 Y HN 0.670 nan 8.280 nan 0.000 0.516 194 G N 0.502 109.312 108.800 0.016 0.000 2.660 194 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 -1.953 172.884 174.900 -0.106 0.000 1.432 194 G CA -1.047 43.976 45.100 -0.129 0.000 0.807 194 G HN 0.474 nan 8.290 nan 0.000 0.485 195 Q N -0.997 118.737 119.800 -0.109 0.000 2.423 195 Q HA 0.422 4.762 4.340 0.000 0.000 0.278 195 Q C -0.727 175.293 176.000 0.034 0.000 1.097 195 Q CA -0.823 54.963 55.803 -0.028 0.000 0.809 195 Q CB 2.937 31.652 28.738 -0.038 0.000 1.391 195 Q HN 0.693 nan 8.270 nan 0.000 0.428 196 C N 1.826 121.237 119.300 0.184 0.000 2.693 196 C HA 0.112 4.572 4.460 0.000 0.000 0.393 196 C C 0.422 175.532 174.990 0.200 0.000 1.348 196 C CA 0.015 59.254 59.018 0.368 0.000 1.508 196 C CB -1.539 26.484 27.740 0.472 0.000 2.295 196 C HN 0.667 nan 8.230 nan 0.000 0.605 197 S N 4.432 120.261 115.700 0.215 0.000 3.697 197 S HA 0.283 4.753 4.470 0.000 0.000 0.207 197 S C -0.277 174.457 174.600 0.222 0.000 1.459 197 S CA 0.217 58.523 58.200 0.177 0.000 1.122 197 S CB -0.650 62.608 63.200 0.097 0.000 1.311 197 S HN 0.879 nan 8.310 nan 0.000 0.487 198 E N 1.387 121.789 120.200 0.338 0.000 2.883 198 E HA 0.157 4.507 4.350 0.000 0.000 0.355 198 E C -0.740 175.866 176.600 0.009 0.000 0.939 198 E CA -0.281 56.215 56.400 0.159 0.000 0.783 198 E CB 0.436 30.190 29.700 0.091 0.000 1.361 198 E HN 0.374 nan 8.360 nan 0.000 0.413 199 I N 4.354 124.682 120.570 -0.403 0.000 2.906 199 I HA -0.084 4.086 4.170 0.000 0.000 0.302 199 I C 0.533 176.403 176.117 -0.413 0.000 1.220 199 I CA 1.080 61.843 61.300 -0.894 0.000 1.441 199 I CB 0.156 37.836 38.000 -0.532 0.000 1.336 199 I HN 0.858 nan 8.210 nan 0.000 0.565 200 C N 4.321 123.459 119.300 -0.270 0.000 3.843 200 C HA 0.747 5.207 4.460 0.000 0.000 0.305 200 C C 0.233 175.372 174.990 0.248 0.000 2.482 200 C CA 0.025 59.011 59.018 -0.052 0.000 1.563 200 C CB -0.986 26.649 27.740 -0.174 0.000 3.238 200 C HN 1.279 nan 8.230 nan 0.000 0.423 201 G N 0.910 109.791 108.800 0.136 0.000 2.353 201 G HA2 0.253 4.213 3.960 0.000 0.000 0.424 201 G HA3 0.253 4.213 3.960 0.000 0.000 0.424 201 G C 0.333 175.046 174.900 -0.311 0.000 1.320 201 G CA 0.001 45.194 45.100 0.155 0.000 0.995 201 G HN 0.418 nan 8.290 nan 0.000 0.580 202 S N -0.296 115.060 115.700 -0.573 0.000 2.389 202 S HA -0.188 4.282 4.470 0.000 0.000 0.231 202 S C 1.485 175.730 174.600 -0.591 0.000 1.052 202 S CA 2.224 60.089 58.200 -0.559 0.000 1.053 202 S CB -0.257 62.640 63.200 -0.504 0.000 0.886 202 S HN 0.608 nan 8.310 nan 0.000 0.456 203 N N -0.037 117.915 118.700 -1.247 0.000 2.453 203 N HA 0.189 4.929 4.740 0.000 0.000 0.270 203 N C 0.770 176.080 175.510 -0.334 0.000 1.195 203 N CA -0.089 52.648 53.050 -0.522 0.000 0.902 203 N CB 0.284 38.619 38.487 -0.253 0.000 1.186 203 N HN 0.372 nan 8.380 nan 0.000 0.510 204 H N 0.136 118.989 119.070 -0.362 0.000 2.426 204 H HA -0.057 4.499 4.556 0.000 0.000 0.298 204 H C 1.111 176.341 175.328 -0.162 0.000 1.107 204 H CA 1.827 57.803 56.048 -0.120 0.000 1.298 204 H CB 0.234 29.936 29.762 -0.101 0.000 1.377 204 H HN 0.098 nan 8.280 nan 0.000 0.519 205 S N -0.762 114.582 115.700 -0.594 0.000 2.528 205 S HA 0.066 4.536 4.470 0.000 0.000 0.219 205 S C 0.045 174.030 174.600 -1.025 0.000 0.985 205 S CA 0.040 57.664 58.200 -0.959 0.000 0.914 205 S CB 0.121 62.554 63.200 -1.279 0.000 0.776 205 S HN 0.346 nan 8.310 nan 0.000 0.526 206 F N 2.284 122.234 119.950 0.000 0.000 2.942 206 F HA 0.471 4.998 4.527 0.000 0.000 0.324 206 F C 0.383 176.292 175.800 0.182 0.000 1.265 206 F CA -0.739 57.313 58.000 0.085 0.000 1.255 206 F CB -0.372 38.671 39.000 0.073 0.000 1.048 206 F HN 0.089 nan 8.300 nan 0.000 0.512 207 M N 0.413 120.176 119.600 0.272 0.000 2.850 207 M HA 0.441 4.921 4.480 0.000 0.000 0.288 207 M C -3.202 173.381 176.300 0.472 0.000 1.450 207 M CA -1.552 53.970 55.300 0.370 0.000 0.555 207 M CB 0.861 33.633 32.600 0.286 0.000 1.507 207 M HN -0.231 nan 8.290 nan 0.000 0.415 208 P HA 0.328 nan 4.420 nan 0.000 0.272 208 P C -0.685 176.708 177.300 0.156 0.000 1.254 208 P CA 0.099 63.333 63.100 0.223 0.000 0.795 208 P CB 1.387 33.213 31.700 0.210 0.000 1.022 209 I N -0.390 120.163 120.570 -0.028 0.000 2.499 209 I HA 0.298 4.468 4.170 0.000 0.000 0.288 209 I C -0.637 175.381 176.117 -0.165 0.000 1.048 209 I CA -0.963 60.235 61.300 -0.170 0.000 1.062 209 I CB 2.332 39.996 38.000 -0.561 0.000 1.238 209 I HN -0.026 nan 8.210 nan 0.000 0.426 210 V N 6.918 126.729 119.914 -0.172 0.000 2.577 210 V HA 0.433 4.553 4.120 0.000 0.000 0.303 210 V C -0.618 175.311 176.094 -0.276 0.000 1.042 210 V CA -0.568 61.521 62.300 -0.353 0.000 0.872 210 V CB 2.083 33.612 31.823 -0.489 0.000 0.998 210 V HN 0.372 nan 8.190 nan 0.000 0.423 211 L N 4.059 125.123 121.223 -0.266 0.000 2.265 211 L HA 0.509 4.849 4.340 0.000 0.000 0.289 211 L C 0.174 176.886 176.870 -0.264 0.000 1.033 211 L CA 0.171 54.908 54.840 -0.171 0.000 0.814 211 L CB 1.387 43.434 42.059 -0.020 0.000 1.203 211 L HN 0.728 nan 8.230 nan 0.000 0.423 212 E N 3.902 123.947 120.200 -0.258 0.000 2.109 212 E HA 0.459 4.809 4.350 0.000 0.000 0.278 212 E C -1.437 175.024 176.600 -0.232 0.000 0.954 212 E CA -0.672 55.559 56.400 -0.282 0.000 0.779 212 E CB 0.823 30.354 29.700 -0.280 0.000 1.093 212 E HN 0.424 nan 8.360 nan 0.000 0.401 213 L N 5.950 127.048 121.223 -0.209 0.000 2.294 213 L HA 0.340 4.680 4.340 0.000 0.000 0.283 213 L C -0.432 176.375 176.870 -0.104 0.000 1.015 213 L CA -0.573 54.195 54.840 -0.121 0.000 0.831 213 L CB 1.393 43.438 42.059 -0.025 0.000 1.217 213 L HN 0.392 nan 8.230 nan 0.000 0.420 214 V N 1.630 121.500 119.914 -0.074 0.000 3.103 214 V HA 0.788 4.908 4.120 0.000 0.000 0.318 214 V C -2.650 173.475 176.094 0.052 0.000 1.114 214 V CA -2.812 59.459 62.300 -0.049 0.000 1.020 214 V CB 1.707 33.502 31.823 -0.047 0.000 1.085 214 V HN 0.383 nan 8.190 nan 0.000 0.446 215 P HA 0.205 nan 4.420 nan 0.000 0.272 215 P C 1.171 178.635 177.300 0.273 0.000 1.230 215 P CA -0.199 63.010 63.100 0.181 0.000 0.788 215 P CB 0.601 32.438 31.700 0.228 0.000 0.949 216 L N 1.950 123.308 121.223 0.224 0.000 1.987 216 L HA -0.349 3.991 4.340 0.000 0.000 0.230 216 L C 2.390 179.437 176.870 0.294 0.000 1.089 216 L CA 2.194 57.200 54.840 0.277 0.000 0.802 216 L CB -0.504 41.672 42.059 0.194 0.000 0.905 216 L HN 0.518 nan 8.230 nan 0.000 0.441 217 K N -0.788 119.718 120.400 0.176 0.000 2.071 217 K HA -0.299 4.021 4.320 0.000 0.000 0.217 217 K C 1.974 178.576 176.600 0.004 0.000 1.054 217 K CA 2.651 58.955 56.287 0.027 0.000 0.937 217 K CB -0.597 31.843 32.500 -0.101 0.000 0.719 217 K HN 0.374 nan 8.250 nan 0.000 0.454 218 Y N -0.429 119.935 120.300 0.108 0.000 2.421 218 Y HA -0.127 4.423 4.550 0.000 0.000 0.292 218 Y C 2.079 178.094 175.900 0.191 0.000 1.136 218 Y CA 1.024 59.192 58.100 0.114 0.000 1.255 218 Y CB -0.334 38.182 38.460 0.094 0.000 0.991 218 Y HN 0.210 nan 8.280 nan 0.000 0.552 219 F N 1.437 121.536 119.950 0.249 0.000 2.084 219 F HA -0.143 4.384 4.527 0.000 0.000 0.296 219 F C 1.975 177.939 175.800 0.274 0.000 1.111 219 F CA 1.552 59.700 58.000 0.245 0.000 1.224 219 F CB -0.608 38.492 39.000 0.166 0.000 0.991 219 F HN 0.033 nan 8.300 nan 0.000 0.471 220 E N 0.711 120.773 120.200 -0.230 0.000 2.070 220 E HA -0.265 4.085 4.350 0.000 0.000 0.197 220 E C 2.111 178.560 176.600 -0.251 0.000 1.004 220 E CA 1.904 58.105 56.400 -0.332 0.000 0.805 220 E CB -0.393 29.216 29.700 -0.151 0.000 0.744 220 E HN 0.515 nan 8.360 nan 0.000 0.451 221 K N 0.201 120.524 120.400 -0.128 0.000 2.057 221 K HA -0.166 4.154 4.320 0.000 0.000 0.206 221 K C 1.918 178.440 176.600 -0.130 0.000 1.050 221 K CA 1.291 57.507 56.287 -0.120 0.000 0.935 221 K CB -0.326 32.125 32.500 -0.082 0.000 0.715 221 K HN 0.215 nan 8.250 nan 0.000 0.439 222 W N 2.156 123.360 121.300 -0.159 0.000 2.318 222 W HA -0.264 4.396 4.660 0.000 0.000 0.313 222 W C 2.467 178.847 176.519 -0.233 0.000 1.221 222 W CA 2.030 59.286 57.345 -0.148 0.000 1.266 222 W CB -0.649 28.770 29.460 -0.067 0.000 1.150 222 W HN -0.023 nan 8.180 nan 0.000 0.496 223 S N 0.228 115.516 115.700 -0.687 0.000 2.359 223 S HA -0.237 4.233 4.470 0.000 0.000 0.224 223 S C 2.070 176.272 174.600 -0.663 0.000 1.035 223 S CA 2.337 59.966 58.200 -0.952 0.000 1.018 223 S CB -1.047 61.754 63.200 -0.665 0.000 0.876 223 S HN 0.432 nan 8.310 nan 0.000 0.448 224 A N 1.239 123.796 122.820 -0.439 0.000 1.877 224 A HA -0.085 4.235 4.320 0.000 0.000 0.216 224 A C 2.409 179.805 177.584 -0.313 0.000 1.186 224 A CA 2.373 54.226 52.037 -0.305 0.000 0.620 224 A CB -1.312 17.553 19.000 -0.225 0.000 0.822 224 A HN 0.845 nan 8.150 nan 0.000 0.443 225 S N -1.670 113.824 115.700 -0.343 0.000 2.469 225 S HA -0.103 4.367 4.470 0.000 0.000 0.238 225 S C 1.565 175.940 174.600 -0.375 0.000 0.998 225 S CA 1.681 59.702 58.200 -0.299 0.000 0.957 225 S CB -0.327 62.725 63.200 -0.247 0.000 0.764 225 S HN 0.324 nan 8.310 nan 0.000 0.514 226 M N 0.376 119.631 119.600 -0.574 0.000 2.556 226 M HA 0.502 4.982 4.480 0.000 0.000 0.245 226 M C -0.311 175.788 176.300 -0.335 0.000 1.128 226 M CA -0.247 54.694 55.300 -0.600 0.000 1.069 226 M CB -0.842 31.078 32.600 -1.133 0.000 1.469 226 M HN 0.401 nan 8.290 nan 0.000 0.494 227 L N 0.000 121.060 121.223 -0.272 0.000 2.949 227 L HA 0.000 4.340 4.340 0.000 0.000 0.249 227 L CA 0.000 54.747 54.840 -0.156 0.000 0.813 227 L CB 0.000 42.007 42.059 -0.087 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502