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 1ocr_1_O 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 0.000 176.361 176.300 0.102 0.000 1.140 1 M CA 0.000 55.376 55.300 0.126 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 A N 1.205 124.025 122.820 -0.000 0.000 2.309 2 A HA 0.781 5.101 4.320 -0.000 0.000 0.298 2 A C -1.263 176.279 177.584 -0.070 0.000 1.165 2 A CA -0.518 51.450 52.037 -0.115 0.000 0.821 2 A CB 0.020 18.924 19.000 -0.160 0.000 1.102 2 A HN 0.846 nan 8.150 nan 0.000 0.500 3 Y N 0.633 120.923 120.300 -0.016 0.000 2.534 3 Y HA 0.706 5.256 4.550 -0.000 0.000 0.329 3 Y C -2.657 173.232 175.900 -0.018 0.000 1.154 3 Y CA -3.715 54.373 58.100 -0.020 0.000 1.192 3 Y CB -0.496 37.958 38.460 -0.010 0.000 1.275 3 Y HN 0.407 nan 8.280 nan 0.000 0.491 4 P HA 0.011 nan 4.420 nan 0.000 0.266 4 P C 0.014 177.349 177.300 0.058 0.000 1.195 4 P CA 0.293 63.419 63.100 0.044 0.000 0.768 4 P CB 0.307 32.041 31.700 0.056 0.000 0.838 5 M N -0.511 119.085 119.600 -0.006 0.000 2.653 5 M HA -0.279 4.201 4.480 -0.000 0.000 0.203 5 M C -0.216 176.072 176.300 -0.020 0.000 0.502 5 M CA 0.699 55.998 55.300 -0.002 0.000 0.601 5 M CB -0.768 31.855 32.600 0.038 0.000 2.228 5 M HN 0.500 nan 8.290 nan 0.000 0.711 6 Q N 0.150 119.852 119.800 -0.163 0.000 2.340 6 Q HA 0.281 4.621 4.340 -0.000 0.000 0.249 6 Q C 0.324 176.230 176.000 -0.157 0.000 0.957 6 Q CA -0.380 55.250 55.803 -0.288 0.000 0.882 6 Q CB 0.892 29.177 28.738 -0.756 0.000 1.235 6 Q HN 0.564 nan 8.270 nan 0.000 0.439 7 L N 2.166 123.334 121.223 -0.092 0.000 2.515 7 L HA 0.366 4.706 4.340 -0.000 0.000 0.202 7 L C 0.907 177.710 176.870 -0.111 0.000 1.056 7 L CA 1.308 56.108 54.840 -0.067 0.000 0.847 7 L CB -0.484 41.574 42.059 -0.002 0.000 1.131 7 L HN 0.755 nan 8.230 nan 0.000 0.484 8 G N -2.083 106.662 108.800 -0.091 0.000 2.736 8 G HA2 0.323 4.283 3.960 -0.000 0.000 0.229 8 G HA3 0.323 4.283 3.960 -0.000 0.000 0.229 8 G C -0.817 173.955 174.900 -0.213 0.000 1.380 8 G CA -0.436 44.566 45.100 -0.164 0.000 1.040 8 G HN -0.165 nan 8.290 nan 0.000 0.568 9 F N 0.490 120.406 119.950 -0.056 0.000 2.444 9 F HA 0.280 4.807 4.527 -0.000 0.000 0.331 9 F C 1.377 177.163 175.800 -0.022 0.000 1.167 9 F CA -0.125 57.831 58.000 -0.073 0.000 1.262 9 F CB 0.677 39.622 39.000 -0.091 0.000 1.196 9 F HN 0.248 nan 8.300 nan 0.000 0.583 10 Q N 0.814 120.744 119.800 0.217 0.000 2.421 10 Q HA 0.054 4.394 4.340 -0.000 0.000 0.255 10 Q C -0.754 175.339 176.000 0.156 0.000 1.013 10 Q CA -0.541 55.359 55.803 0.162 0.000 0.895 10 Q CB 0.383 29.192 28.738 0.119 0.000 1.271 10 Q HN 0.444 nan 8.270 nan 0.000 0.460 11 D N 0.705 121.204 120.400 0.166 0.000 2.472 11 D HA 0.113 4.753 4.640 -0.000 0.000 0.237 11 D C -0.628 175.685 176.300 0.022 0.000 1.141 11 D CA 0.304 54.364 54.000 0.100 0.000 0.875 11 D CB 0.551 41.411 40.800 0.101 0.000 1.192 11 D HN 0.546 nan 8.370 nan 0.000 0.450 12 A N 1.988 124.793 122.820 -0.025 0.000 2.409 12 A HA 0.288 4.608 4.320 -0.000 0.000 0.267 12 A C 1.108 178.620 177.584 -0.121 0.000 1.127 12 A CA -0.223 51.758 52.037 -0.092 0.000 0.795 12 A CB 0.292 19.221 19.000 -0.118 0.000 1.061 12 A HN 0.550 nan 8.150 nan 0.000 0.502 13 T N 1.206 115.634 114.554 -0.209 0.000 3.051 13 T HA 0.112 4.462 4.350 -0.000 0.000 0.255 13 T C 1.000 175.565 174.700 -0.225 0.000 1.085 13 T CA 1.022 62.934 62.100 -0.313 0.000 1.109 13 T CB -0.151 68.309 68.868 -0.680 0.000 0.921 13 T HN 0.916 nan 8.240 nan 0.000 0.488 14 S N 0.387 115.981 115.700 -0.177 0.000 2.715 14 S HA 0.524 4.994 4.470 -0.000 0.000 0.307 14 S C -2.564 171.975 174.600 -0.100 0.000 1.119 14 S CA -1.522 56.602 58.200 -0.127 0.000 0.937 14 S CB 1.962 65.088 63.200 -0.122 0.000 1.150 14 S HN -0.219 nan 8.310 nan 0.000 0.521 15 P HA 0.053 nan 4.420 nan 0.000 0.218 15 P C 1.674 178.933 177.300 -0.068 0.000 1.152 15 P CA 0.756 63.822 63.100 -0.057 0.000 0.826 15 P CB -0.230 31.448 31.700 -0.037 0.000 0.790 16 I N -4.047 116.478 120.570 -0.076 0.000 2.315 16 I HA -0.157 4.013 4.170 -0.000 0.000 0.248 16 I C 2.167 178.214 176.117 -0.117 0.000 1.117 16 I CA 1.579 62.829 61.300 -0.083 0.000 1.404 16 I CB -0.941 37.011 38.000 -0.080 0.000 1.071 16 I HN -0.156 nan 8.210 nan 0.000 0.419 17 M N 1.765 121.281 119.600 -0.140 0.000 2.213 17 M HA -0.149 4.331 4.480 -0.000 0.000 0.263 17 M C 2.039 178.214 176.300 -0.207 0.000 1.062 17 M CA 1.766 56.952 55.300 -0.190 0.000 1.105 17 M CB -0.620 31.866 32.600 -0.191 0.000 1.385 17 M HN 0.259 nan 8.290 nan 0.000 0.417 18 E N -0.522 119.571 120.200 -0.179 0.000 2.028 18 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 18 E C 1.967 178.381 176.600 -0.311 0.000 0.988 18 E CA 1.218 57.469 56.400 -0.249 0.000 0.799 18 E CB -0.159 29.452 29.700 -0.148 0.000 0.755 18 E HN 0.481 nan 8.360 nan 0.000 0.447 19 E N 0.746 120.866 120.200 -0.134 0.000 2.086 19 E HA -0.216 4.134 4.350 -0.000 0.000 0.200 19 E C 2.267 178.862 176.600 -0.007 0.000 1.012 19 E CA 0.953 57.335 56.400 -0.031 0.000 0.812 19 E CB -0.280 29.407 29.700 -0.021 0.000 0.743 19 E HN 0.319 nan 8.360 nan 0.000 0.453 20 L N 0.346 121.527 121.223 -0.070 0.000 2.083 20 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 20 L C 2.670 179.553 176.870 0.021 0.000 1.083 20 L CA 0.681 55.514 54.840 -0.012 0.000 0.752 20 L CB -0.469 41.490 42.059 -0.167 0.000 0.899 20 L HN 0.120 nan 8.230 nan 0.000 0.433 21 L N -0.898 120.246 121.223 -0.131 0.000 2.042 21 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 21 L C 2.839 179.808 176.870 0.165 0.000 1.076 21 L CA 1.161 55.992 54.840 -0.016 0.000 0.749 21 L CB -0.791 41.184 42.059 -0.141 0.000 0.893 21 L HN 0.390 nan 8.230 nan 0.000 0.432 22 H N -1.445 117.721 119.070 0.160 0.000 2.389 22 H HA -0.162 4.394 4.556 -0.000 0.000 0.299 22 H C 1.933 177.385 175.328 0.207 0.000 1.081 22 H CA 1.280 57.422 56.048 0.156 0.000 1.345 22 H CB -0.514 29.311 29.762 0.106 0.000 1.393 22 H HN 0.280 nan 8.280 nan 0.000 0.520 23 F N 1.444 121.516 119.950 0.202 0.000 2.186 23 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 23 F C 2.698 178.649 175.800 0.251 0.000 1.090 23 F CA 1.478 59.583 58.000 0.175 0.000 1.307 23 F CB -0.427 38.639 39.000 0.112 0.000 1.019 23 F HN 0.233 nan 8.300 nan 0.000 0.489 24 H N -0.463 118.631 119.070 0.040 0.000 2.423 24 H HA -0.119 4.437 4.556 -0.000 0.000 0.297 24 H C 1.444 176.755 175.328 -0.029 0.000 1.075 24 H CA 1.632 57.648 56.048 -0.054 0.000 1.342 24 H CB -0.160 29.745 29.762 0.238 0.000 1.395 24 H HN 0.221 nan 8.280 nan 0.000 0.530 25 D N -0.228 120.225 120.400 0.089 0.000 2.117 25 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 25 D C 2.127 178.411 176.300 -0.027 0.000 0.987 25 D CA 1.341 55.366 54.000 0.041 0.000 0.829 25 D CB -0.456 40.451 40.800 0.178 0.000 0.961 25 D HN 0.574 nan 8.370 nan 0.000 0.460 26 H N 0.222 119.230 119.070 -0.104 0.000 2.290 26 H HA -0.084 4.472 4.556 -0.000 0.000 0.298 26 H C 1.827 177.020 175.328 -0.225 0.000 1.087 26 H CA 2.622 58.601 56.048 -0.115 0.000 1.291 26 H CB -0.330 29.402 29.762 -0.050 0.000 1.369 26 H HN -0.060 nan 8.280 nan 0.000 0.492 27 T N 0.890 115.189 114.554 -0.426 0.000 2.708 27 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 27 T C 2.021 176.444 174.700 -0.462 0.000 1.037 27 T CA 1.289 63.079 62.100 -0.516 0.000 1.146 27 T CB -0.479 68.031 68.868 -0.597 0.000 0.865 27 T HN 0.198 nan 8.240 nan 0.000 0.435 28 L N 0.899 121.802 121.223 -0.534 0.000 2.131 28 L HA 0.066 4.406 4.340 -0.000 0.000 0.210 28 L C 2.353 178.956 176.870 -0.444 0.000 1.092 28 L CA 1.538 56.014 54.840 -0.606 0.000 0.759 28 L CB -0.602 41.062 42.059 -0.659 0.000 0.903 28 L HN 0.286 nan 8.230 nan 0.000 0.435 29 M N -1.217 118.257 119.600 -0.209 0.000 2.080 29 M HA -0.252 4.228 4.480 -0.000 0.000 0.260 29 M C 2.172 178.429 176.300 -0.071 0.000 1.068 29 M CA 2.054 57.339 55.300 -0.024 0.000 1.109 29 M CB -0.190 32.388 32.600 -0.037 0.000 1.342 29 M HN 0.283 nan 8.290 nan 0.000 0.405 30 I N -0.116 120.334 120.570 -0.200 0.000 2.252 30 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 30 I C 2.441 178.466 176.117 -0.153 0.000 1.102 30 I CA 1.321 62.517 61.300 -0.174 0.000 1.385 30 I CB -0.528 37.330 38.000 -0.237 0.000 1.064 30 I HN 0.389 nan 8.210 nan 0.000 0.414 31 V N -0.884 118.880 119.914 -0.250 0.000 2.759 31 V HA -0.218 3.902 4.120 -0.000 0.000 0.256 31 V C 2.260 178.256 176.094 -0.165 0.000 1.080 31 V CA 1.492 63.647 62.300 -0.241 0.000 1.101 31 V CB -0.712 30.919 31.823 -0.320 0.000 0.698 31 V HN 0.170 nan 8.190 nan 0.000 0.477 32 F N 0.034 119.934 119.950 -0.083 0.000 2.163 32 F HA 0.102 4.629 4.527 -0.000 0.000 0.297 32 F C 2.235 178.006 175.800 -0.048 0.000 1.094 32 F CA 1.441 59.406 58.000 -0.059 0.000 1.290 32 F CB -0.721 38.245 39.000 -0.058 0.000 1.017 32 F HN 0.123 nan 8.300 nan 0.000 0.483 33 L N -0.199 121.103 121.223 0.132 0.000 1.971 33 L HA -0.266 4.074 4.340 -0.000 0.000 0.215 33 L C 2.364 179.253 176.870 0.032 0.000 1.072 33 L CA 1.516 56.389 54.840 0.056 0.000 0.758 33 L CB -0.429 41.637 42.059 0.011 0.000 0.889 33 L HN 0.007 nan 8.230 nan 0.000 0.433 34 I N 0.223 120.797 120.570 0.006 0.000 2.179 34 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 34 I C 2.912 179.037 176.117 0.012 0.000 1.088 34 I CA 1.880 63.177 61.300 -0.004 0.000 1.357 34 I CB -1.665 36.317 38.000 -0.029 0.000 1.051 34 I HN 0.440 nan 8.210 nan 0.000 0.409 35 S N 0.783 116.498 115.700 0.026 0.000 2.423 35 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 35 S C 2.074 176.713 174.600 0.065 0.000 1.014 35 S CA 1.259 59.484 58.200 0.042 0.000 0.965 35 S CB -0.751 62.482 63.200 0.055 0.000 0.785 35 S HN 0.586 nan 8.310 nan 0.000 0.495 36 S N 1.740 117.489 115.700 0.081 0.000 2.414 36 S HA 0.089 4.559 4.470 -0.000 0.000 0.227 36 S C 1.770 176.421 174.600 0.086 0.000 1.022 36 S CA 0.604 58.854 58.200 0.083 0.000 0.958 36 S CB -0.734 62.510 63.200 0.073 0.000 0.797 36 S HN 0.358 nan 8.310 nan 0.000 0.493 37 L N 2.177 123.429 121.223 0.049 0.000 1.994 37 L HA 0.033 4.373 4.340 -0.000 0.000 0.208 37 L C 2.515 179.427 176.870 0.068 0.000 1.071 37 L CA 1.575 56.433 54.840 0.030 0.000 0.745 37 L CB -0.865 41.194 42.059 -0.000 0.000 0.892 37 L HN 0.231 nan 8.230 nan 0.000 0.431 38 V N -0.496 119.444 119.914 0.045 0.000 2.392 38 V HA -0.270 3.850 4.120 -0.000 0.000 0.249 38 V C 2.451 178.578 176.094 0.057 0.000 1.059 38 V CA 1.761 64.081 62.300 0.034 0.000 1.051 38 V CB -0.630 31.195 31.823 0.003 0.000 0.658 38 V HN 0.495 nan 8.190 nan 0.000 0.455 39 L N -1.131 120.135 121.223 0.073 0.000 2.131 39 L HA -0.081 4.259 4.340 -0.000 0.000 0.206 39 L C 2.208 179.137 176.870 0.099 0.000 1.087 39 L CA 1.809 56.688 54.840 0.066 0.000 0.767 39 L CB -0.812 41.280 42.059 0.056 0.000 0.917 39 L HN 0.422 nan 8.230 nan 0.000 0.441 40 Y N -0.087 120.214 120.300 0.002 0.000 2.114 40 Y HA -0.236 4.314 4.550 -0.000 0.000 0.284 40 Y C 2.382 178.285 175.900 0.005 0.000 1.143 40 Y CA 1.825 59.927 58.100 0.003 0.000 1.135 40 Y CB -0.169 38.294 38.460 0.006 0.000 0.980 40 Y HN 0.115 nan 8.280 nan 0.000 0.499 41 I N 0.424 121.186 120.570 0.320 0.000 2.118 41 I HA -0.354 3.816 4.170 -0.000 0.000 0.241 41 I C 2.583 178.757 176.117 0.096 0.000 1.070 41 I CA 1.684 63.106 61.300 0.204 0.000 1.327 41 I CB -1.460 36.612 38.000 0.121 0.000 1.034 41 I HN 0.337 nan 8.210 nan 0.000 0.405 42 I N 1.140 121.744 120.570 0.057 0.000 2.208 42 I HA -0.336 3.834 4.170 -0.000 0.000 0.245 42 I C 2.707 178.821 176.117 -0.005 0.000 1.097 42 I CA 1.946 63.256 61.300 0.018 0.000 1.363 42 I CB -0.248 37.755 38.000 0.006 0.000 1.051 42 I HN 0.326 nan 8.210 nan 0.000 0.413 43 S N 0.695 116.376 115.700 -0.031 0.000 2.406 43 S HA -0.150 4.320 4.470 -0.000 0.000 0.228 43 S C 1.926 176.472 174.600 -0.089 0.000 1.020 43 S CA 0.552 58.704 58.200 -0.080 0.000 0.965 43 S CB -0.659 62.457 63.200 -0.139 0.000 0.798 43 S HN 0.334 nan 8.310 nan 0.000 0.488 44 L N 1.429 122.606 121.223 -0.076 0.000 2.017 44 L HA 0.071 4.411 4.340 -0.000 0.000 0.208 44 L C 2.411 179.282 176.870 0.003 0.000 1.073 44 L CA 1.797 56.617 54.840 -0.033 0.000 0.745 44 L CB -0.770 41.335 42.059 0.077 0.000 0.894 44 L HN 0.218 nan 8.230 nan 0.000 0.432 45 M N -1.161 118.449 119.600 0.018 0.000 2.213 45 M HA -0.130 4.350 4.480 -0.000 0.000 0.263 45 M C 1.987 178.291 176.300 0.007 0.000 1.062 45 M CA 1.439 56.751 55.300 0.019 0.000 1.105 45 M CB -0.933 31.680 32.600 0.021 0.000 1.385 45 M HN 0.272 nan 8.290 nan 0.000 0.417 46 L N -0.135 121.085 121.223 -0.006 0.000 2.628 46 L HA 0.045 4.385 4.340 -0.000 0.000 0.229 46 L C 1.131 177.992 176.870 -0.014 0.000 1.137 46 L CA 0.251 55.086 54.840 -0.009 0.000 0.909 46 L CB -0.388 41.663 42.059 -0.014 0.000 1.137 46 L HN 0.303 nan 8.230 nan 0.000 0.470 47 T N -4.813 109.731 114.554 -0.017 0.000 3.248 47 T HA 0.160 4.510 4.350 -0.000 0.000 0.271 47 T C 0.356 175.051 174.700 -0.009 0.000 1.005 47 T CA -0.253 61.835 62.100 -0.020 0.000 0.902 47 T CB 0.259 69.104 68.868 -0.039 0.000 1.102 47 T HN 0.004 nan 8.240 nan 0.000 0.548 48 T N 0.353 114.908 114.554 0.001 0.000 2.909 48 T HA 0.423 4.773 4.350 -0.000 0.000 0.299 48 T C 0.246 174.953 174.700 0.011 0.000 1.073 48 T CA -0.762 61.342 62.100 0.008 0.000 0.999 48 T CB 1.520 70.398 68.868 0.016 0.000 1.098 48 T HN -0.149 nan 8.240 nan 0.000 0.477 49 K N 2.406 122.813 120.400 0.011 0.000 2.361 49 K HA 0.260 4.580 4.320 -0.000 0.000 0.196 49 K C 0.769 177.380 176.600 0.018 0.000 1.039 49 K CA 0.134 56.428 56.287 0.012 0.000 1.001 49 K CB -0.115 32.390 32.500 0.008 0.000 0.795 49 K HN 0.566 nan 8.250 nan 0.000 0.495 50 L N 2.372 123.609 121.223 0.023 0.000 2.485 50 L HA -0.004 4.336 4.340 -0.000 0.000 0.275 50 L C 0.836 177.733 176.870 0.045 0.000 1.207 50 L CA 0.299 55.158 54.840 0.031 0.000 0.855 50 L CB 0.164 42.245 42.059 0.036 0.000 1.114 50 L HN 0.140 nan 8.230 nan 0.000 0.485 51 T N -1.700 112.884 114.554 0.051 0.000 2.916 51 T HA 0.475 4.825 4.350 -0.000 0.000 0.292 51 T C -0.618 174.156 174.700 0.123 0.000 1.064 51 T CA -0.696 61.447 62.100 0.073 0.000 1.011 51 T CB 2.146 71.043 68.868 0.048 0.000 1.152 51 T HN 0.653 nan 8.240 nan 0.000 0.510 52 H N 1.130 120.208 119.070 0.013 0.000 2.965 52 H HA 0.255 4.811 4.556 -0.000 0.000 0.280 52 H C 0.598 175.935 175.328 0.015 0.000 1.463 52 H CA -0.067 55.989 56.048 0.014 0.000 1.531 52 H CB 0.440 30.212 29.762 0.016 0.000 2.058 52 H HN 0.893 nan 8.280 nan 0.000 0.677 53 T N -0.565 114.115 114.554 0.209 0.000 3.100 53 T HA 0.089 4.439 4.350 -0.000 0.000 0.253 53 T C 1.110 175.898 174.700 0.147 0.000 1.118 53 T CA 0.446 62.628 62.100 0.137 0.000 1.058 53 T CB 0.105 69.016 68.868 0.073 0.000 0.953 53 T HN 0.461 nan 8.240 nan 0.000 0.515 54 S N 2.236 118.066 115.700 0.216 0.000 2.641 54 S HA 0.373 4.843 4.470 -0.000 0.000 0.261 54 S C 0.461 175.168 174.600 0.178 0.000 1.257 54 S CA -0.480 57.814 58.200 0.156 0.000 0.983 54 S CB 0.144 63.407 63.200 0.104 0.000 0.990 54 S HN 0.573 nan 8.310 nan 0.000 0.572 55 T N -0.121 114.502 114.554 0.116 0.000 2.918 55 T HA 0.459 4.809 4.350 -0.000 0.000 0.302 55 T C -0.034 174.712 174.700 0.076 0.000 1.045 55 T CA -0.436 61.708 62.100 0.074 0.000 1.114 55 T CB -0.232 68.666 68.868 0.049 0.000 0.965 55 T HN 0.632 nan 8.240 nan 0.000 0.540 56 M N 1.641 121.244 119.600 0.004 0.000 2.528 56 M HA 0.367 4.847 4.480 -0.000 0.000 0.321 56 M C -0.479 175.815 176.300 -0.010 0.000 1.153 56 M CA -0.967 54.313 55.300 -0.032 0.000 0.951 56 M CB 1.862 34.388 32.600 -0.123 0.000 1.705 56 M HN 0.597 nan 8.290 nan 0.000 0.451 57 D N 1.261 121.654 120.400 -0.012 0.000 2.371 57 D HA 0.355 4.995 4.640 -0.000 0.000 0.256 57 D C 0.610 176.892 176.300 -0.030 0.000 1.193 57 D CA 0.273 54.264 54.000 -0.015 0.000 0.881 57 D CB 1.373 42.163 40.800 -0.017 0.000 1.143 57 D HN 0.642 nan 8.370 nan 0.000 0.473 58 A N 4.288 127.099 122.820 -0.015 0.000 1.829 58 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 58 A C 1.957 179.509 177.584 -0.054 0.000 1.207 58 A CA 1.230 53.263 52.037 -0.008 0.000 0.622 58 A CB -0.638 18.374 19.000 0.020 0.000 0.846 58 A HN 0.677 nan 8.150 nan 0.000 0.447 59 Q N -0.109 119.661 119.800 -0.050 0.000 2.047 59 Q HA -0.308 4.032 4.340 -0.000 0.000 0.211 59 Q C 1.816 177.726 176.000 -0.151 0.000 1.005 59 Q CA 2.433 58.189 55.803 -0.079 0.000 0.866 59 Q CB -0.863 27.846 28.738 -0.049 0.000 0.938 59 Q HN 0.896 nan 8.270 nan 0.000 0.414 60 E N 0.425 120.541 120.200 -0.141 0.000 2.181 60 E HA -0.240 4.110 4.350 -0.000 0.000 0.225 60 E C 1.940 178.381 176.600 -0.266 0.000 1.073 60 E CA 2.497 58.797 56.400 -0.167 0.000 0.916 60 E CB -1.212 28.411 29.700 -0.129 0.000 0.793 60 E HN 0.420 nan 8.360 nan 0.000 0.472 61 V N -1.651 118.010 119.914 -0.421 0.000 3.235 61 V HA 0.053 4.173 4.120 -0.000 0.000 0.259 61 V C 1.865 177.313 176.094 -1.078 0.000 1.133 61 V CA 1.194 63.094 62.300 -0.667 0.000 1.128 61 V CB -0.202 31.134 31.823 -0.812 0.000 0.757 61 V HN 0.088 nan 8.190 nan 0.000 0.469 62 E N 1.831 121.457 120.200 -0.958 0.000 2.209 62 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 62 E C 2.362 178.738 176.600 -0.372 0.000 0.993 62 E CA 2.079 57.981 56.400 -0.830 0.000 0.819 62 E CB -0.294 29.295 29.700 -0.184 0.000 0.745 62 E HN 0.877 nan 8.360 nan 0.000 0.477 63 T N -0.374 114.016 114.554 -0.273 0.000 2.812 63 T HA -0.062 4.288 4.350 -0.000 0.000 0.264 63 T C 2.095 176.748 174.700 -0.078 0.000 1.042 63 T CA 0.577 62.609 62.100 -0.114 0.000 1.140 63 T CB -0.282 68.534 68.868 -0.088 0.000 0.870 63 T HN 0.066 nan 8.240 nan 0.000 0.445 64 I N 0.447 120.933 120.570 -0.140 0.000 2.179 64 I HA -0.063 4.107 4.170 -0.000 0.000 0.242 64 I C 2.230 178.404 176.117 0.095 0.000 1.088 64 I CA 1.607 62.882 61.300 -0.041 0.000 1.357 64 I CB -0.548 37.414 38.000 -0.063 0.000 1.051 64 I HN 0.568 nan 8.210 nan 0.000 0.409 65 W N 0.698 121.994 121.300 -0.006 0.000 3.391 65 W HA 0.179 4.839 4.660 -0.000 0.000 0.275 65 W C 1.143 177.659 176.519 -0.004 0.000 1.318 65 W CA 0.033 57.374 57.345 -0.006 0.000 1.665 65 W CB -1.591 27.865 29.460 -0.006 0.000 1.078 65 W HN -0.172 nan 8.180 nan 0.000 0.732 66 T N 0.092 114.794 114.554 0.248 0.000 3.125 66 T HA 0.063 4.413 4.350 -0.000 0.000 0.252 66 T C 1.767 176.523 174.700 0.093 0.000 0.981 66 T CA 0.346 62.543 62.100 0.161 0.000 1.069 66 T CB 0.084 69.032 68.868 0.133 0.000 1.091 66 T HN -0.103 nan 8.240 nan 0.000 0.460 67 I N 1.803 122.414 120.570 0.069 0.000 2.252 67 I HA -0.010 4.160 4.170 -0.000 0.000 0.245 67 I C 2.245 178.390 176.117 0.047 0.000 1.102 67 I CA 1.043 62.370 61.300 0.045 0.000 1.385 67 I CB -1.186 36.829 38.000 0.025 0.000 1.064 67 I HN 0.181 nan 8.210 nan 0.000 0.414 68 L N 1.421 122.679 121.223 0.058 0.000 1.970 68 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 68 L C -0.363 176.534 176.870 0.045 0.000 1.071 68 L CA 2.465 57.335 54.840 0.051 0.000 0.751 68 L CB -1.881 40.215 42.059 0.061 0.000 0.889 68 L HN 0.090 nan 8.230 nan 0.000 0.432 69 P HA -0.151 nan 4.420 nan 0.000 0.219 69 P C 1.368 178.688 177.300 0.032 0.000 1.146 69 P CA 1.700 64.822 63.100 0.036 0.000 0.808 69 P CB -0.106 31.616 31.700 0.037 0.000 0.779 70 A N -0.945 121.898 122.820 0.038 0.000 1.930 70 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 70 A C 2.170 179.774 177.584 0.033 0.000 1.175 70 A CA 1.275 53.333 52.037 0.035 0.000 0.627 70 A CB -1.455 17.566 19.000 0.035 0.000 0.815 70 A HN 0.115 nan 8.150 nan 0.000 0.443 71 I N -0.451 120.138 120.570 0.032 0.000 2.202 71 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 71 I C 2.275 178.412 176.117 0.033 0.000 1.091 71 I CA 1.185 62.504 61.300 0.031 0.000 1.368 71 I CB -0.246 37.771 38.000 0.028 0.000 1.058 71 I HN 0.292 nan 8.210 nan 0.000 0.410 72 I N 0.534 121.120 120.570 0.025 0.000 2.264 72 I HA -0.324 3.846 4.170 -0.000 0.000 0.248 72 I C 2.404 178.536 176.117 0.025 0.000 1.111 72 I CA 1.479 62.788 61.300 0.015 0.000 1.382 72 I CB -0.244 37.754 38.000 -0.004 0.000 1.060 72 I HN 0.224 nan 8.210 nan 0.000 0.418 73 L N 0.191 121.432 121.223 0.031 0.000 2.083 73 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 73 L C 2.456 179.366 176.870 0.067 0.000 1.083 73 L CA 1.355 56.221 54.840 0.044 0.000 0.752 73 L CB -0.430 41.652 42.059 0.038 0.000 0.899 73 L HN 0.233 nan 8.230 nan 0.000 0.433 74 I N -0.268 120.338 120.570 0.060 0.000 2.394 74 I HA -0.279 3.891 4.170 -0.000 0.000 0.251 74 I C 2.259 178.432 176.117 0.094 0.000 1.136 74 I CA 1.121 62.460 61.300 0.066 0.000 1.425 74 I CB -0.152 37.877 38.000 0.049 0.000 1.079 74 I HN 0.262 nan 8.210 nan 0.000 0.425 75 L N 0.093 121.379 121.223 0.104 0.000 2.291 75 L HA -0.123 4.217 4.340 -0.000 0.000 0.214 75 L C 2.299 179.342 176.870 0.290 0.000 1.120 75 L CA 1.131 56.069 54.840 0.165 0.000 0.799 75 L CB -0.223 41.915 42.059 0.132 0.000 0.925 75 L HN 0.261 nan 8.230 nan 0.000 0.446 76 I N -0.621 120.084 120.570 0.224 0.000 2.628 76 I HA -0.083 4.087 4.170 -0.000 0.000 0.255 76 I C 2.744 179.066 176.117 0.343 0.000 1.119 76 I CA 0.724 62.216 61.300 0.321 0.000 1.448 76 I CB -0.227 37.880 38.000 0.177 0.000 1.133 76 I HN 0.097 nan 8.210 nan 0.000 0.438 77 A N 1.398 124.339 122.820 0.200 0.000 1.877 77 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 77 A C 2.288 179.928 177.584 0.094 0.000 1.186 77 A CA 1.371 53.492 52.037 0.139 0.000 0.620 77 A CB -0.904 18.152 19.000 0.094 0.000 0.822 77 A HN 0.323 nan 8.150 nan 0.000 0.443 78 L N -0.567 120.709 121.223 0.089 0.000 1.978 78 L HA -0.196 4.144 4.340 -0.000 0.000 0.218 78 L C -0.199 176.679 176.870 0.013 0.000 1.075 78 L CA 2.173 57.039 54.840 0.044 0.000 0.767 78 L CB -1.746 40.339 42.059 0.043 0.000 0.890 78 L HN 0.250 nan 8.230 nan 0.000 0.434 79 P HA -0.164 nan 4.420 nan 0.000 0.215 79 P C 1.945 179.090 177.300 -0.259 0.000 1.157 79 P CA 1.603 64.674 63.100 -0.048 0.000 0.868 79 P CB 0.024 31.775 31.700 0.085 0.000 0.788 80 S N -0.957 114.539 115.700 -0.340 0.000 2.365 80 S HA -0.178 4.292 4.470 -0.000 0.000 0.225 80 S C 1.808 176.255 174.600 -0.255 0.000 1.039 80 S CA 1.307 59.159 58.200 -0.579 0.000 1.033 80 S CB -1.057 62.032 63.200 -0.184 0.000 0.887 80 S HN -0.023 nan 8.310 nan 0.000 0.447 81 L N 0.629 121.808 121.223 -0.073 0.000 2.093 81 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 81 L C 2.878 179.811 176.870 0.106 0.000 1.085 81 L CA 1.217 56.094 54.840 0.061 0.000 0.755 81 L CB -0.560 41.558 42.059 0.099 0.000 0.904 81 L HN 0.336 nan 8.230 nan 0.000 0.435 82 R N 0.936 121.436 120.500 -0.001 0.000 2.080 82 R HA -0.188 4.152 4.340 -0.000 0.000 0.236 82 R C 2.299 178.602 176.300 0.005 0.000 1.137 82 R CA 1.731 57.834 56.100 0.003 0.000 0.943 82 R CB -0.259 30.018 30.300 -0.039 0.000 0.846 82 R HN 0.284 nan 8.270 nan 0.000 0.431 83 I N 0.837 121.353 120.570 -0.090 0.000 2.286 83 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 83 I C 2.369 178.434 176.117 -0.088 0.000 1.115 83 I CA 0.595 61.829 61.300 -0.110 0.000 1.392 83 I CB -0.263 37.609 38.000 -0.214 0.000 1.065 83 I HN 0.253 nan 8.210 nan 0.000 0.418 84 L N 0.253 121.420 121.223 -0.093 0.000 2.042 84 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 84 L C 2.288 179.048 176.870 -0.183 0.000 1.076 84 L CA 2.086 56.846 54.840 -0.133 0.000 0.749 84 L CB -0.779 41.201 42.059 -0.130 0.000 0.893 84 L HN 0.154 nan 8.230 nan 0.000 0.432 85 Y N -1.443 118.814 120.300 -0.071 0.000 2.395 85 Y HA -0.094 4.456 4.550 -0.000 0.000 0.293 85 Y C 2.474 178.344 175.900 -0.050 0.000 1.123 85 Y CA 1.266 59.334 58.100 -0.053 0.000 1.227 85 Y CB -0.300 38.133 38.460 -0.046 0.000 1.012 85 Y HN 0.158 nan 8.280 nan 0.000 0.552 86 M N -0.921 118.711 119.600 0.053 0.000 2.117 86 M HA -0.265 4.215 4.480 -0.000 0.000 0.262 86 M C 1.974 178.258 176.300 -0.026 0.000 1.065 86 M CA 1.678 56.984 55.300 0.011 0.000 1.114 86 M CB -0.294 32.300 32.600 -0.010 0.000 1.361 86 M HN 0.305 nan 8.290 nan 0.000 0.408 87 M N -0.889 118.676 119.600 -0.057 0.000 2.358 87 M HA -0.198 4.282 4.480 -0.000 0.000 0.264 87 M C 0.783 177.040 176.300 -0.072 0.000 1.064 87 M CA 1.246 56.504 55.300 -0.070 0.000 1.093 87 M CB -0.636 31.911 32.600 -0.087 0.000 1.401 87 M HN 0.154 nan 8.290 nan 0.000 0.440 88 D N 0.668 121.017 120.400 -0.084 0.000 2.354 88 D HA -0.032 4.608 4.640 -0.000 0.000 0.209 88 D C 0.222 176.497 176.300 -0.043 0.000 1.015 88 D CA 0.188 54.139 54.000 -0.082 0.000 0.867 88 D CB 0.342 41.061 40.800 -0.135 0.000 0.933 88 D HN 0.428 nan 8.370 nan 0.000 0.520 89 E N 1.476 121.664 120.200 -0.021 0.000 1.858 89 E HA 0.021 4.371 4.350 -0.000 0.000 0.267 89 E C 1.350 177.939 176.600 -0.018 0.000 1.215 89 E CA -0.166 56.230 56.400 -0.007 0.000 0.952 89 E CB 0.528 30.234 29.700 0.010 0.000 1.058 89 E HN 0.329 nan 8.360 nan 0.000 0.407 90 I N 2.906 123.463 120.570 -0.023 0.000 2.110 90 I HA -0.236 3.934 4.170 -0.000 0.000 0.236 90 I C -0.397 175.708 176.117 -0.020 0.000 1.068 90 I CA 0.917 62.200 61.300 -0.027 0.000 1.333 90 I CB -0.174 37.807 38.000 -0.033 0.000 1.054 90 I HN 0.494 nan 8.210 nan 0.000 0.402 91 N N 3.822 122.513 118.700 -0.015 0.000 2.492 91 N HA -0.256 4.484 4.740 -0.000 0.000 0.297 91 N C -0.507 174.998 175.510 -0.009 0.000 1.456 91 N CA 1.326 54.371 53.050 -0.009 0.000 0.683 91 N CB -1.558 36.926 38.487 -0.005 0.000 1.007 91 N HN 0.846 nan 8.380 nan 0.000 0.478 92 N N -1.986 116.710 118.700 -0.007 0.000 2.620 92 N HA -0.186 4.554 4.740 -0.000 0.000 0.293 92 N C -2.481 173.027 175.510 -0.003 0.000 1.178 92 N CA -0.012 53.037 53.050 -0.003 0.000 0.750 92 N CB -0.780 37.709 38.487 0.004 0.000 0.949 92 N HN 0.368 nan 8.380 nan 0.000 0.555 93 P HA 0.171 nan 4.420 nan 0.000 0.282 93 P C 0.370 177.673 177.300 0.004 0.000 1.259 93 P CA -0.497 62.596 63.100 -0.011 0.000 0.826 93 P CB 1.226 32.909 31.700 -0.028 0.000 1.064 94 S N 0.065 115.773 115.700 0.013 0.000 2.540 94 S HA 0.355 4.825 4.470 -0.000 0.000 0.218 94 S C 0.273 174.912 174.600 0.064 0.000 0.977 94 S CA -0.196 58.031 58.200 0.045 0.000 0.918 94 S CB -0.454 62.780 63.200 0.057 0.000 0.806 94 S HN 0.401 nan 8.310 nan 0.000 0.496 95 L N 0.164 121.400 121.223 0.023 0.000 2.612 95 L HA 0.636 4.976 4.340 -0.000 0.000 0.256 95 L C -1.739 175.108 176.870 -0.038 0.000 0.949 95 L CA 0.042 54.896 54.840 0.023 0.000 0.867 95 L CB 1.871 43.961 42.059 0.051 0.000 1.417 95 L HN 0.022 nan 8.230 nan 0.000 0.414 96 T N 2.883 117.402 114.554 -0.059 0.000 2.848 96 T HA 0.788 5.138 4.350 -0.000 0.000 0.285 96 T C -1.237 173.376 174.700 -0.145 0.000 0.995 96 T CA -0.408 61.630 62.100 -0.104 0.000 0.970 96 T CB 1.649 70.459 68.868 -0.097 0.000 0.976 96 T HN 0.418 nan 8.240 nan 0.000 0.441 97 V N 3.555 123.331 119.914 -0.229 0.000 2.735 97 V HA 0.575 4.695 4.120 -0.000 0.000 0.310 97 V C -0.346 175.560 176.094 -0.314 0.000 1.061 97 V CA -1.046 61.036 62.300 -0.362 0.000 0.913 97 V CB 2.298 33.783 31.823 -0.563 0.000 1.005 97 V HN 0.715 nan 8.190 nan 0.000 0.428 98 K N 1.149 121.380 120.400 -0.281 0.000 2.208 98 K HA 0.789 5.109 4.320 -0.000 0.000 0.247 98 K C -0.701 175.703 176.600 -0.327 0.000 0.953 98 K CA -0.560 55.565 56.287 -0.269 0.000 0.837 98 K CB 2.150 34.543 32.500 -0.179 0.000 1.131 98 K HN 0.764 nan 8.250 nan 0.000 0.431 99 T N 1.457 115.766 114.554 -0.409 0.000 2.933 99 T HA 0.550 4.900 4.350 -0.000 0.000 0.305 99 T C -1.454 173.056 174.700 -0.317 0.000 1.092 99 T CA -0.839 60.937 62.100 -0.540 0.000 1.008 99 T CB 0.754 69.093 68.868 -0.882 0.000 1.102 99 T HN 0.325 nan 8.240 nan 0.000 0.469 100 M N 3.673 123.125 119.600 -0.246 0.000 2.197 100 M HA 0.411 4.891 4.480 -0.000 0.000 0.301 100 M C 0.623 176.710 176.300 -0.355 0.000 0.987 100 M CA -0.566 54.582 55.300 -0.254 0.000 0.921 100 M CB 1.190 33.611 32.600 -0.297 0.000 1.569 100 M HN 0.861 nan 8.290 nan 0.000 0.431 101 G N 2.807 111.347 108.800 -0.433 0.000 2.503 101 G HA2 0.522 4.482 3.960 -0.000 0.000 0.257 101 G HA3 0.522 4.482 3.960 -0.000 0.000 0.257 101 G C -0.546 173.609 174.900 -1.241 0.000 1.214 101 G CA -0.079 44.362 45.100 -1.099 0.000 0.839 101 G HN 0.767 nan 8.290 nan 0.000 0.559 102 H N -0.235 118.020 119.070 -1.358 0.000 3.008 102 H HA 0.211 4.767 4.556 -0.000 0.000 0.354 102 H C -0.540 174.134 175.328 -1.090 0.000 1.252 102 H CA -0.634 54.776 56.048 -1.063 0.000 1.117 102 H CB 1.708 30.580 29.762 -1.484 0.000 1.857 102 H HN 0.438 nan 8.280 nan 0.000 0.547 103 Q N 1.592 120.983 119.800 -0.682 0.000 2.465 103 Q HA -0.039 4.301 4.340 -0.000 0.000 0.237 103 Q C -0.469 174.934 176.000 -0.996 0.000 1.288 103 Q CA 0.358 55.471 55.803 -1.150 0.000 0.888 103 Q CB 0.004 27.925 28.738 -1.362 0.000 1.570 103 Q HN 0.458 nan 8.270 nan 0.000 0.532 104 W N 1.134 122.351 121.300 -0.139 0.000 2.116 104 W HA -0.202 4.458 4.660 -0.000 0.000 0.314 104 W C -0.868 175.605 176.519 -0.075 0.000 1.241 104 W CA -0.040 57.278 57.345 -0.045 0.000 0.521 104 W CB -3.081 26.459 29.460 0.134 0.000 2.316 104 W HN 0.677 nan 8.180 nan 0.000 1.062 105 Y N -4.023 116.050 120.300 -0.378 0.000 2.765 105 Y HA 0.608 5.158 4.550 -0.000 0.000 0.350 105 Y C -1.128 174.499 175.900 -0.456 0.000 1.196 105 Y CA -2.745 55.084 58.100 -0.453 0.000 1.119 105 Y CB 0.102 37.967 38.460 -0.991 0.000 1.368 105 Y HN -0.127 nan 8.280 nan 0.000 0.463 106 W N 1.941 123.280 121.300 0.064 0.000 2.627 106 W HA 0.760 5.420 4.660 -0.000 0.000 0.339 106 W C -0.582 175.979 176.519 0.070 0.000 1.058 106 W CA -0.583 56.736 57.345 -0.043 0.000 1.223 106 W CB 2.364 31.846 29.460 0.036 0.000 1.389 106 W HN 0.719 nan 8.180 nan 0.000 0.541 107 S N 1.229 116.986 115.700 0.095 0.000 2.513 107 S HA 0.708 5.178 4.470 -0.000 0.000 0.299 107 S C -1.470 172.913 174.600 -0.361 0.000 1.087 107 S CA -0.791 57.457 58.200 0.080 0.000 1.012 107 S CB 1.189 64.537 63.200 0.246 0.000 1.044 107 S HN 0.354 nan 8.310 nan 0.000 0.485 108 Y N 0.373 120.533 120.300 -0.235 0.000 2.509 108 Y HA 0.622 5.172 4.550 -0.000 0.000 0.341 108 Y C 0.280 176.060 175.900 -0.200 0.000 1.038 108 Y CA -0.932 56.982 58.100 -0.310 0.000 1.089 108 Y CB 1.821 40.011 38.460 -0.450 0.000 1.241 108 Y HN 0.710 nan 8.280 nan 0.000 0.468 109 E N 1.777 122.000 120.200 0.038 0.000 2.281 109 E HA 0.296 4.646 4.350 -0.000 0.000 0.266 109 E C -1.965 174.744 176.600 0.182 0.000 0.893 109 E CA -0.762 55.721 56.400 0.139 0.000 0.798 109 E CB 1.548 31.268 29.700 0.033 0.000 1.245 109 E HN 0.446 nan 8.360 nan 0.000 0.410 110 Y N 1.142 121.534 120.300 0.154 0.000 2.356 110 Y HA 0.239 4.789 4.550 -0.000 0.000 0.334 110 Y C 1.024 176.976 175.900 0.086 0.000 0.958 110 Y CA -0.883 57.316 58.100 0.166 0.000 1.196 110 Y CB 1.693 40.350 38.460 0.329 0.000 1.137 110 Y HN 0.466 nan 8.280 nan 0.000 0.485 111 T N -3.134 111.499 114.554 0.132 0.000 3.337 111 T HA 0.119 4.469 4.350 -0.000 0.000 0.299 111 T C 0.565 175.217 174.700 -0.079 0.000 0.998 111 T CA -0.318 61.808 62.100 0.044 0.000 0.948 111 T CB 0.021 68.909 68.868 0.034 0.000 1.170 111 T HN 0.374 nan 8.240 nan 0.000 0.508 112 D N 1.406 121.660 120.400 -0.244 0.000 2.144 112 D HA -0.044 4.596 4.640 -0.000 0.000 0.199 112 D C 0.941 176.963 176.300 -0.462 0.000 0.984 112 D CA 1.685 55.397 54.000 -0.480 0.000 0.834 112 D CB 0.111 40.396 40.800 -0.858 0.000 0.955 112 D HN 0.689 nan 8.370 nan 0.000 0.465 113 Y N -0.688 119.666 120.300 0.090 0.000 2.846 113 Y HA 0.300 4.850 4.550 -0.000 0.000 0.258 113 Y C 1.424 177.352 175.900 0.047 0.000 1.077 113 Y CA -0.565 57.571 58.100 0.060 0.000 1.270 113 Y CB 0.064 38.556 38.460 0.054 0.000 1.476 113 Y HN -0.322 nan 8.280 nan 0.000 0.460 114 E N 1.039 121.392 120.200 0.255 0.000 2.700 114 E HA 0.188 4.538 4.350 -0.000 0.000 0.253 114 E C -0.893 175.768 176.600 0.102 0.000 1.175 114 E CA -0.120 56.368 56.400 0.146 0.000 1.010 114 E CB 0.559 30.333 29.700 0.122 0.000 1.284 114 E HN 0.115 nan 8.360 nan 0.000 0.557 115 D N 0.576 121.023 120.400 0.079 0.000 2.943 115 D HA 0.171 4.811 4.640 -0.000 0.000 0.347 115 D C -0.933 175.423 176.300 0.094 0.000 1.305 115 D CA -0.317 53.731 54.000 0.079 0.000 0.870 115 D CB -0.021 40.813 40.800 0.057 0.000 1.081 115 D HN -0.051 nan 8.370 nan 0.000 0.492 116 L N 1.279 122.577 121.223 0.125 0.000 2.369 116 L HA 0.508 4.848 4.340 -0.000 0.000 0.279 116 L C -0.436 176.593 176.870 0.264 0.000 1.108 116 L CA 0.190 55.119 54.840 0.149 0.000 0.852 116 L CB 0.727 42.834 42.059 0.080 0.000 1.169 116 L HN 0.021 nan 8.230 nan 0.000 0.452 117 S N 5.580 121.443 115.700 0.272 0.000 2.540 117 S HA 0.882 5.352 4.470 -0.000 0.000 0.275 117 S C -1.129 173.708 174.600 0.396 0.000 1.123 117 S CA -0.525 57.836 58.200 0.269 0.000 0.907 117 S CB 0.702 64.003 63.200 0.168 0.000 1.081 117 S HN 0.607 nan 8.310 nan 0.000 0.476 118 F N 0.547 120.670 119.950 0.289 0.000 2.678 118 F HA 0.676 5.203 4.527 -0.000 0.000 0.308 118 F C -1.132 174.888 175.800 0.367 0.000 1.118 118 F CA -1.048 57.120 58.000 0.281 0.000 0.959 118 F CB 0.443 39.605 39.000 0.271 0.000 1.305 118 F HN 0.305 nan 8.300 nan 0.000 0.443 119 D N 0.850 121.552 120.400 0.504 0.000 2.312 119 D HA 0.465 5.105 4.640 -0.000 0.000 0.248 119 D C -0.918 175.769 176.300 0.645 0.000 1.086 119 D CA -0.298 53.977 54.000 0.460 0.000 0.948 119 D CB 1.855 42.817 40.800 0.270 0.000 1.162 119 D HN 0.585 nan 8.370 nan 0.000 0.446 120 S N 0.852 116.927 115.700 0.625 0.000 2.746 120 S HA 0.371 4.841 4.470 -0.000 0.000 0.273 120 S C -1.570 173.339 174.600 0.515 0.000 1.172 120 S CA -0.611 57.971 58.200 0.636 0.000 1.116 120 S CB -0.298 63.363 63.200 0.769 0.000 1.057 120 S HN 0.227 nan 8.310 nan 0.000 0.483 121 Y N 2.512 123.002 120.300 0.317 0.000 2.453 121 Y HA 0.496 5.046 4.550 -0.000 0.000 0.326 121 Y C 0.593 176.643 175.900 0.250 0.000 1.186 121 Y CA -0.981 57.283 58.100 0.274 0.000 1.200 121 Y CB 1.270 39.822 38.460 0.154 0.000 1.247 121 Y HN 0.600 nan 8.280 nan 0.000 0.482 122 M N 3.012 122.866 119.600 0.423 0.000 2.238 122 M HA 0.335 4.815 4.480 -0.000 0.000 0.347 122 M C -1.097 175.353 176.300 0.249 0.000 1.173 122 M CA 0.074 55.563 55.300 0.315 0.000 1.147 122 M CB 0.283 33.067 32.600 0.308 0.000 1.547 122 M HN 0.577 nan 8.290 nan 0.000 0.455 123 I N 7.065 127.749 120.570 0.189 0.000 2.337 123 I HA 0.251 4.421 4.170 -0.000 0.000 0.291 123 I C -2.006 174.167 176.117 0.093 0.000 1.046 123 I CA -1.975 59.402 61.300 0.128 0.000 1.324 123 I CB 0.798 38.866 38.000 0.112 0.000 1.409 123 I HN 0.524 nan 8.210 nan 0.000 0.494 124 P HA -0.064 nan 4.420 nan 0.000 0.265 124 P C 1.018 178.322 177.300 0.007 0.000 1.187 124 P CA 0.097 63.203 63.100 0.011 0.000 0.766 124 P CB 0.494 32.192 31.700 -0.005 0.000 0.820 125 T N -1.465 113.080 114.554 -0.015 0.000 2.929 125 T HA -0.154 4.196 4.350 -0.000 0.000 0.271 125 T C 1.531 176.228 174.700 -0.005 0.000 1.085 125 T CA 1.559 63.656 62.100 -0.004 0.000 1.125 125 T CB -0.917 67.943 68.868 -0.013 0.000 0.874 125 T HN 0.410 nan 8.240 nan 0.000 0.494 126 S N 0.583 116.275 115.700 -0.013 0.000 2.562 126 S HA 0.135 4.605 4.470 -0.000 0.000 0.221 126 S C 1.330 175.928 174.600 -0.003 0.000 0.975 126 S CA 0.007 58.201 58.200 -0.010 0.000 0.918 126 S CB -0.252 62.938 63.200 -0.017 0.000 0.772 126 S HN 0.732 nan 8.310 nan 0.000 0.531 127 E N 0.679 120.881 120.200 0.004 0.000 2.558 127 E HA 0.324 4.674 4.350 -0.000 0.000 0.205 127 E C -0.735 175.876 176.600 0.019 0.000 1.006 127 E CA -0.246 56.160 56.400 0.009 0.000 0.961 127 E CB 0.447 30.153 29.700 0.010 0.000 1.044 127 E HN 0.510 nan 8.360 nan 0.000 0.465 128 L N 1.995 123.229 121.223 0.019 0.000 2.331 128 L HA 0.228 4.568 4.340 -0.000 0.000 0.278 128 L C 0.302 177.183 176.870 0.019 0.000 1.106 128 L CA -0.163 54.692 54.840 0.026 0.000 0.824 128 L CB 0.563 42.637 42.059 0.025 0.000 1.142 128 L HN -0.144 nan 8.230 nan 0.000 0.443 129 K N 3.989 124.402 120.400 0.022 0.000 2.185 129 K HA 0.309 4.629 4.320 -0.000 0.000 0.271 129 K C -2.297 174.311 176.600 0.015 0.000 1.013 129 K CA -1.698 54.599 56.287 0.016 0.000 0.943 129 K CB 0.330 32.841 32.500 0.018 0.000 0.998 129 K HN 0.257 nan 8.250 nan 0.000 0.468 130 P HA -0.127 nan 4.420 nan 0.000 0.263 130 P C 0.542 177.847 177.300 0.007 0.000 1.175 130 P CA 1.226 64.330 63.100 0.007 0.000 0.761 130 P CB 0.411 32.113 31.700 0.005 0.000 0.794 131 G N 1.528 110.331 108.800 0.005 0.000 2.195 131 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.246 131 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.246 131 G C 0.026 174.929 174.900 0.005 0.000 0.984 131 G CA -0.349 44.753 45.100 0.003 0.000 0.633 131 G HN 0.555 nan 8.290 nan 0.000 0.525 132 E N 0.061 120.269 120.200 0.013 0.000 2.301 132 E HA 0.526 4.876 4.350 -0.000 0.000 0.275 132 E C 0.358 176.962 176.600 0.008 0.000 1.030 132 E CA -0.666 55.749 56.400 0.025 0.000 0.852 132 E CB 1.161 30.887 29.700 0.043 0.000 1.060 132 E HN 0.293 nan 8.360 nan 0.000 0.401 133 L N 3.808 125.026 121.223 -0.009 0.000 2.369 133 L HA 0.173 4.513 4.340 -0.000 0.000 0.279 133 L C 1.876 178.745 176.870 -0.001 0.000 1.108 133 L CA -0.020 54.789 54.840 -0.051 0.000 0.852 133 L CB 0.305 42.250 42.059 -0.190 0.000 1.169 133 L HN 0.624 nan 8.230 nan 0.000 0.452 134 R N 3.312 123.814 120.500 0.003 0.000 2.206 134 R HA -0.221 4.119 4.340 -0.000 0.000 0.240 134 R C 1.085 177.425 176.300 0.067 0.000 1.117 134 R CA 2.171 58.289 56.100 0.030 0.000 0.915 134 R CB -0.175 30.139 30.300 0.023 0.000 0.888 134 R HN 0.622 nan 8.270 nan 0.000 0.432 135 L N 0.408 121.682 121.223 0.085 0.000 2.965 135 L HA 0.189 4.529 4.340 -0.000 0.000 0.254 135 L C 0.914 177.884 176.870 0.167 0.000 1.220 135 L CA -0.317 54.618 54.840 0.158 0.000 1.023 135 L CB 0.656 42.848 42.059 0.221 0.000 1.355 135 L HN 0.251 nan 8.230 nan 0.000 0.545 136 L N -1.388 119.917 121.223 0.136 0.000 2.672 136 L HA 0.222 4.562 4.340 -0.000 0.000 0.236 136 L C 0.628 177.716 176.870 0.363 0.000 1.092 136 L CA 0.011 54.980 54.840 0.213 0.000 0.887 136 L CB 0.444 42.512 42.059 0.015 0.000 1.168 136 L HN 0.142 nan 8.230 nan 0.000 0.502 137 E N 1.227 121.590 120.200 0.272 0.000 2.316 137 E HA 0.251 4.601 4.350 -0.000 0.000 0.275 137 E C -0.678 176.057 176.600 0.225 0.000 1.029 137 E CA 0.030 56.592 56.400 0.270 0.000 0.871 137 E CB 2.674 32.489 29.700 0.190 0.000 1.022 137 E HN -0.218 nan 8.360 nan 0.000 0.418 138 V N 3.064 123.097 119.914 0.197 0.000 2.628 138 V HA 0.017 4.137 4.120 -0.000 0.000 0.306 138 V C 0.723 176.926 176.094 0.180 0.000 1.045 138 V CA -0.509 61.922 62.300 0.218 0.000 0.905 138 V CB 1.926 33.880 31.823 0.217 0.000 0.997 138 V HN 0.675 nan 8.190 nan 0.000 0.436 139 D N 3.443 123.968 120.400 0.208 0.000 2.097 139 D HA -0.096 4.544 4.640 -0.000 0.000 0.195 139 D C 0.357 176.742 176.300 0.142 0.000 0.989 139 D CA 1.175 55.269 54.000 0.157 0.000 0.827 139 D CB -0.145 40.748 40.800 0.155 0.000 0.966 139 D HN 0.424 nan 8.370 nan 0.000 0.456 140 N N 0.952 119.776 118.700 0.207 0.000 2.511 140 N HA 0.238 4.978 4.740 -0.000 0.000 0.249 140 N C -0.392 175.244 175.510 0.209 0.000 0.971 140 N CA -0.396 52.761 53.050 0.179 0.000 0.938 140 N CB 1.617 40.250 38.487 0.242 0.000 1.131 140 N HN 0.140 nan 8.380 nan 0.000 0.505 141 R N -0.085 120.453 120.500 0.064 0.000 2.726 141 R HA 0.266 4.606 4.340 -0.000 0.000 0.272 141 R C 0.280 176.594 176.300 0.023 0.000 1.097 141 R CA -0.518 55.575 56.100 -0.012 0.000 1.198 141 R CB 0.826 31.051 30.300 -0.125 0.000 1.114 141 R HN 0.233 nan 8.270 nan 0.000 0.550 142 V N 2.238 122.100 119.914 -0.086 0.000 2.318 142 V HA 0.260 4.380 4.120 -0.000 0.000 0.271 142 V C -0.371 175.668 176.094 -0.092 0.000 1.030 142 V CA -0.522 61.762 62.300 -0.028 0.000 0.844 142 V CB 1.131 32.712 31.823 -0.403 0.000 1.015 142 V HN 0.383 nan 8.190 nan 0.000 0.460 143 V N 8.042 127.780 119.914 -0.293 0.000 2.546 143 V HA 0.561 4.681 4.120 -0.000 0.000 0.284 143 V C 0.176 176.232 176.094 -0.064 0.000 1.050 143 V CA -0.242 61.774 62.300 -0.474 0.000 0.981 143 V CB 1.221 32.213 31.823 -1.385 0.000 0.990 143 V HN 0.850 nan 8.190 nan 0.000 0.474 144 L N 5.777 126.942 121.223 -0.097 0.000 2.465 144 L HA 0.526 4.866 4.340 -0.000 0.000 0.257 144 L C -2.723 173.999 176.870 -0.246 0.000 0.988 144 L CA -1.793 52.893 54.840 -0.256 0.000 0.827 144 L CB 3.224 45.202 42.059 -0.135 0.000 1.397 144 L HN 0.387 nan 8.230 nan 0.000 0.410 145 P HA 0.143 nan 4.420 nan 0.000 0.276 145 P C -0.702 176.557 177.300 -0.068 0.000 1.243 145 P CA -0.425 62.595 63.100 -0.133 0.000 0.768 145 P CB 0.878 32.496 31.700 -0.136 0.000 0.856 146 M N 0.793 120.389 119.600 -0.007 0.000 2.167 146 M HA 0.169 4.649 4.480 -0.000 0.000 0.300 146 M C 0.458 176.760 176.300 0.004 0.000 1.171 146 M CA 0.356 55.659 55.300 0.004 0.000 1.171 146 M CB -0.351 32.265 32.600 0.028 0.000 1.396 146 M HN 0.359 nan 8.290 nan 0.000 0.466 147 E N -0.829 119.372 120.200 0.001 0.000 2.660 147 E HA -0.197 4.153 4.350 -0.000 0.000 0.260 147 E C -1.009 175.591 176.600 -0.001 0.000 1.122 147 E CA 0.838 57.239 56.400 0.002 0.000 0.755 147 E CB -1.378 28.330 29.700 0.015 0.000 1.345 147 E HN 0.646 nan 8.360 nan 0.000 0.421 148 M N -0.546 119.046 119.600 -0.014 0.000 2.619 148 M HA 0.260 4.740 4.480 -0.000 0.000 0.297 148 M C -0.050 176.234 176.300 -0.027 0.000 1.229 148 M CA -0.664 54.628 55.300 -0.014 0.000 0.860 148 M CB 2.212 34.802 32.600 -0.017 0.000 1.741 148 M HN -0.245 nan 8.290 nan 0.000 0.462 149 T N 2.735 117.277 114.554 -0.021 0.000 2.739 149 T HA 0.462 4.812 4.350 -0.000 0.000 0.298 149 T C -0.213 174.464 174.700 -0.037 0.000 0.929 149 T CA -0.253 61.830 62.100 -0.027 0.000 1.014 149 T CB -0.555 68.302 68.868 -0.019 0.000 0.914 149 T HN 0.224 nan 8.240 nan 0.000 0.509 150 I N 2.876 123.414 120.570 -0.052 0.000 2.488 150 I HA 0.424 4.594 4.170 -0.000 0.000 0.299 150 I C 0.602 176.674 176.117 -0.075 0.000 0.984 150 I CA -0.678 60.579 61.300 -0.071 0.000 1.250 150 I CB 1.088 39.032 38.000 -0.093 0.000 1.389 150 I HN 0.382 nan 8.210 nan 0.000 0.488 151 R N 6.080 126.525 120.500 -0.091 0.000 2.295 151 R HA 0.573 4.913 4.340 -0.000 0.000 0.324 151 R C -1.416 174.793 176.300 -0.151 0.000 0.968 151 R CA -0.622 55.418 56.100 -0.100 0.000 0.837 151 R CB 0.849 31.098 30.300 -0.085 0.000 1.133 151 R HN 0.481 nan 8.270 nan 0.000 0.450 152 M N 5.722 125.216 119.600 -0.178 0.000 2.336 152 M HA 0.389 4.869 4.480 -0.000 0.000 0.342 152 M C -0.810 175.337 176.300 -0.256 0.000 1.128 152 M CA -0.727 54.402 55.300 -0.285 0.000 1.016 152 M CB 1.604 33.964 32.600 -0.399 0.000 1.665 152 M HN 0.558 nan 8.290 nan 0.000 0.445 153 L N 3.333 124.388 121.223 -0.281 0.000 2.349 153 L HA 0.650 4.990 4.340 -0.000 0.000 0.278 153 L C -0.753 175.956 176.870 -0.268 0.000 0.996 153 L CA -0.893 53.817 54.840 -0.217 0.000 0.825 153 L CB 1.979 43.938 42.059 -0.166 0.000 1.243 153 L HN 0.345 nan 8.230 nan 0.000 0.412 154 V N 2.006 121.791 119.914 -0.215 0.000 2.513 154 V HA 0.728 4.848 4.120 -0.000 0.000 0.299 154 V C -0.045 175.989 176.094 -0.101 0.000 1.035 154 V CA -0.247 61.937 62.300 -0.192 0.000 0.889 154 V CB 1.728 33.473 31.823 -0.130 0.000 0.988 154 V HN 0.867 nan 8.190 nan 0.000 0.440 155 S N 2.521 118.170 115.700 -0.086 0.000 2.757 155 S HA 0.828 5.298 4.470 -0.000 0.000 0.285 155 S C -1.025 173.523 174.600 -0.087 0.000 1.196 155 S CA 0.091 58.246 58.200 -0.075 0.000 0.856 155 S CB 2.020 65.159 63.200 -0.101 0.000 1.212 155 S HN 1.140 nan 8.310 nan 0.000 0.516 156 S N -0.530 115.094 115.700 -0.126 0.000 2.579 156 S HA 0.541 5.011 4.470 -0.000 0.000 0.272 156 S C -0.735 173.720 174.600 -0.241 0.000 1.141 156 S CA -0.412 57.668 58.200 -0.200 0.000 0.843 156 S CB 1.704 64.864 63.200 -0.067 0.000 1.122 156 S HN 0.717 nan 8.310 nan 0.000 0.468 157 E N 0.461 120.439 120.200 -0.370 0.000 2.489 157 E HA 0.124 4.474 4.350 -0.000 0.000 0.204 157 E C -0.263 176.222 176.600 -0.192 0.000 1.006 157 E CA 0.415 56.649 56.400 -0.275 0.000 0.936 157 E CB 0.419 29.929 29.700 -0.316 0.000 1.002 157 E HN 0.753 nan 8.360 nan 0.000 0.488 158 D N -0.673 119.613 120.400 -0.191 0.000 2.979 158 D HA 0.003 4.643 4.640 -0.000 0.000 0.184 158 D C 0.935 177.150 176.300 -0.141 0.000 1.417 158 D CA 0.024 53.935 54.000 -0.148 0.000 1.527 158 D CB -0.364 40.337 40.800 -0.166 0.000 1.199 158 D HN -0.042 nan 8.370 nan 0.000 0.198 159 V N -0.836 118.971 119.914 -0.177 0.000 3.553 159 V HA 0.562 4.682 4.120 -0.000 0.000 0.287 159 V C 0.362 176.275 176.094 -0.303 0.000 1.111 159 V CA -1.156 61.006 62.300 -0.229 0.000 0.950 159 V CB 0.133 31.799 31.823 -0.261 0.000 1.243 159 V HN 0.263 nan 8.190 nan 0.000 0.443 160 L N 1.230 122.256 121.223 -0.328 0.000 2.399 160 L HA 0.582 4.922 4.340 -0.000 0.000 0.266 160 L C 0.140 176.690 176.870 -0.532 0.000 1.114 160 L CA -0.202 54.473 54.840 -0.275 0.000 0.804 160 L CB 0.449 42.410 42.059 -0.163 0.000 1.146 160 L HN 0.727 nan 8.230 nan 0.000 0.451 161 H N 0.158 119.214 119.070 -0.023 0.000 2.966 161 H HA 0.442 4.998 4.556 -0.000 0.000 0.330 161 H C -1.293 174.173 175.328 0.230 0.000 1.292 161 H CA -0.690 55.387 56.048 0.049 0.000 1.127 161 H CB 2.333 31.991 29.762 -0.173 0.000 1.863 161 H HN 0.429 nan 8.280 nan 0.000 0.543 162 S N 0.478 116.507 115.700 0.549 0.000 2.677 162 S HA 0.192 4.662 4.470 -0.000 0.000 0.283 162 S C -1.702 173.220 174.600 0.536 0.000 1.159 162 S CA -0.646 57.821 58.200 0.445 0.000 1.001 162 S CB 0.578 63.931 63.200 0.254 0.000 1.032 162 S HN 0.469 nan 8.310 nan 0.000 0.487 163 W N 5.686 127.075 121.300 0.148 0.000 2.387 163 W HA 0.655 5.315 4.660 -0.000 0.000 0.310 163 W C -0.234 176.201 176.519 -0.141 0.000 1.181 163 W CA -0.087 57.096 57.345 -0.270 0.000 1.333 163 W CB 0.484 29.674 29.460 -0.451 0.000 1.286 163 W HN 0.770 nan 8.180 nan 0.000 0.455 164 A N 4.308 126.872 122.820 -0.426 0.000 2.435 164 A HA 0.833 5.153 4.320 -0.000 0.000 0.304 164 A C -1.738 175.532 177.584 -0.524 0.000 1.064 164 A CA -0.762 51.078 52.037 -0.328 0.000 0.727 164 A CB 1.881 20.812 19.000 -0.115 0.000 1.284 164 A HN 0.423 nan 8.150 nan 0.000 0.415 165 V N 3.389 123.081 119.914 -0.369 0.000 2.629 165 V HA 0.219 4.339 4.120 -0.000 0.000 0.263 165 V C -2.085 173.917 176.094 -0.153 0.000 0.959 165 V CA -0.786 61.330 62.300 -0.306 0.000 0.869 165 V CB 1.120 32.713 31.823 -0.382 0.000 1.060 165 V HN 0.737 nan 8.190 nan 0.000 0.474 166 P HA -0.215 nan 4.420 nan 0.000 0.216 166 P C 1.846 179.102 177.300 -0.072 0.000 1.167 166 P CA 2.155 65.224 63.100 -0.051 0.000 0.933 166 P CB 0.183 31.885 31.700 0.003 0.000 0.793 167 S N -1.086 114.585 115.700 -0.048 0.000 2.407 167 S HA -0.177 4.293 4.470 -0.000 0.000 0.235 167 S C 1.718 176.211 174.600 -0.179 0.000 1.036 167 S CA 1.281 59.425 58.200 -0.092 0.000 1.013 167 S CB -0.986 62.168 63.200 -0.076 0.000 0.820 167 S HN 0.122 nan 8.310 nan 0.000 0.476 168 L N 0.012 121.132 121.223 -0.171 0.000 2.554 168 L HA 0.297 4.637 4.340 -0.000 0.000 0.225 168 L C 1.345 178.137 176.870 -0.130 0.000 1.104 168 L CA 0.318 55.059 54.840 -0.166 0.000 0.866 168 L CB -0.006 41.969 42.059 -0.140 0.000 1.047 168 L HN 0.442 nan 8.230 nan 0.000 0.468 169 G N 1.022 109.743 108.800 -0.132 0.000 2.248 169 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.252 169 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.252 169 G C -0.332 174.519 174.900 -0.081 0.000 1.085 169 G CA -0.182 44.840 45.100 -0.130 0.000 0.845 169 G HN 0.180 nan 8.290 nan 0.000 0.494 170 L N -1.018 120.167 121.223 -0.064 0.000 2.381 170 L HA 0.915 5.255 4.340 -0.000 0.000 0.268 170 L C 0.008 176.874 176.870 -0.006 0.000 0.997 170 L CA -1.187 53.648 54.840 -0.008 0.000 0.818 170 L CB 2.658 44.753 42.059 0.061 0.000 1.310 170 L HN 0.184 nan 8.230 nan 0.000 0.416 171 K N 1.113 121.539 120.400 0.043 0.000 2.610 171 K HA 0.432 4.752 4.320 -0.000 0.000 0.274 171 K C -1.733 174.919 176.600 0.087 0.000 1.049 171 K CA -0.146 56.178 56.287 0.061 0.000 0.945 171 K CB 1.707 34.226 32.500 0.032 0.000 1.313 171 K HN 0.597 nan 8.250 nan 0.000 0.463 172 T N 3.172 117.811 114.554 0.142 0.000 2.937 172 T HA 0.250 4.600 4.350 -0.000 0.000 0.297 172 T C -1.244 173.541 174.700 0.143 0.000 0.991 172 T CA -0.700 61.465 62.100 0.110 0.000 0.990 172 T CB 1.112 70.032 68.868 0.086 0.000 0.991 172 T HN 0.481 nan 8.240 nan 0.000 0.440 173 D N 2.423 122.886 120.400 0.105 0.000 2.400 173 D HA 0.428 5.068 4.640 -0.000 0.000 0.238 173 D C 0.052 176.424 176.300 0.120 0.000 1.157 173 D CA 0.089 54.163 54.000 0.122 0.000 0.889 173 D CB 0.599 41.438 40.800 0.066 0.000 1.199 173 D HN 0.640 nan 8.370 nan 0.000 0.436 174 A N 2.325 125.246 122.820 0.167 0.000 2.256 174 A HA 0.566 4.886 4.320 -0.000 0.000 0.317 174 A C -0.382 177.231 177.584 0.049 0.000 1.318 174 A CA -0.567 51.552 52.037 0.137 0.000 0.894 174 A CB -0.033 19.138 19.000 0.284 0.000 1.165 174 A HN 0.489 nan 8.150 nan 0.000 0.525 175 I N 3.764 124.334 120.570 -0.000 0.000 2.436 175 I HA 0.330 4.500 4.170 -0.000 0.000 0.289 175 I C -2.449 173.636 176.117 -0.052 0.000 1.010 175 I CA -2.363 58.917 61.300 -0.033 0.000 1.098 175 I CB 2.521 40.503 38.000 -0.029 0.000 1.266 175 I HN 0.362 nan 8.210 nan 0.000 0.434 176 P HA 0.033 nan 4.420 nan 0.000 0.262 176 P C 0.844 178.106 177.300 -0.063 0.000 1.182 176 P CA 0.834 63.888 63.100 -0.077 0.000 0.761 176 P CB 0.518 32.170 31.700 -0.080 0.000 0.795 177 G N 1.885 110.647 108.800 -0.063 0.000 2.162 177 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 177 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 177 G C 0.239 175.110 174.900 -0.048 0.000 0.976 177 G CA -0.046 45.023 45.100 -0.052 0.000 0.655 177 G HN 0.712 nan 8.290 nan 0.000 0.533 178 R N -0.543 119.926 120.500 -0.051 0.000 2.686 178 R HA 0.684 5.024 4.340 -0.000 0.000 0.283 178 R C -0.940 175.328 176.300 -0.054 0.000 0.978 178 R CA -0.983 55.089 56.100 -0.047 0.000 0.897 178 R CB 0.930 31.206 30.300 -0.040 0.000 1.192 178 R HN 0.126 nan 8.270 nan 0.000 0.457 179 L N 4.252 125.442 121.223 -0.055 0.000 2.295 179 L HA 0.401 4.741 4.340 -0.000 0.000 0.281 179 L C -0.736 176.096 176.870 -0.063 0.000 1.018 179 L CA -0.818 53.982 54.840 -0.067 0.000 0.841 179 L CB 1.428 43.446 42.059 -0.068 0.000 1.218 179 L HN 0.522 nan 8.230 nan 0.000 0.424 180 N N 3.267 121.928 118.700 -0.065 0.000 2.456 180 N HA 0.240 4.980 4.740 -0.000 0.000 0.288 180 N C -0.706 174.758 175.510 -0.078 0.000 1.059 180 N CA -0.317 52.698 53.050 -0.057 0.000 0.946 180 N CB 2.145 40.611 38.487 -0.036 0.000 1.150 180 N HN 0.527 nan 8.380 nan 0.000 0.479 181 Q N 0.802 120.559 119.800 -0.070 0.000 2.245 181 Q HA 0.526 4.866 4.340 -0.000 0.000 0.256 181 Q C -1.000 174.958 176.000 -0.069 0.000 0.942 181 Q CA -0.417 55.337 55.803 -0.081 0.000 0.896 181 Q CB 1.246 29.942 28.738 -0.071 0.000 1.272 181 Q HN 0.519 nan 8.270 nan 0.000 0.442 182 T N 1.405 115.912 114.554 -0.078 0.000 2.883 182 T HA 0.478 4.828 4.350 -0.000 0.000 0.301 182 T C -1.326 173.340 174.700 -0.056 0.000 1.158 182 T CA -0.378 61.691 62.100 -0.051 0.000 1.007 182 T CB 2.028 70.888 68.868 -0.014 0.000 1.186 182 T HN 0.569 nan 8.240 nan 0.000 0.499 183 T N 3.274 117.804 114.554 -0.040 0.000 2.772 183 T HA 0.542 4.892 4.350 -0.000 0.000 0.288 183 T C -0.560 174.123 174.700 -0.027 0.000 0.994 183 T CA -0.400 61.675 62.100 -0.041 0.000 0.951 183 T CB 0.506 69.350 68.868 -0.040 0.000 0.933 183 T HN 0.515 nan 8.240 nan 0.000 0.447 184 L N 4.871 126.078 121.223 -0.027 0.000 2.322 184 L HA 0.871 5.211 4.340 -0.000 0.000 0.279 184 L C -0.780 176.072 176.870 -0.032 0.000 1.036 184 L CA -0.863 53.970 54.840 -0.012 0.000 0.807 184 L CB 1.241 43.310 42.059 0.017 0.000 1.226 184 L HN 0.710 nan 8.230 nan 0.000 0.433 185 M N 4.933 124.510 119.600 -0.039 0.000 2.310 185 M HA 0.315 4.795 4.480 -0.000 0.000 0.242 185 M C -1.845 174.418 176.300 -0.062 0.000 1.000 185 M CA 0.001 55.274 55.300 -0.045 0.000 0.970 185 M CB 1.507 34.083 32.600 -0.040 0.000 2.191 185 M HN 0.387 nan 8.290 nan 0.000 0.470 186 S N 1.796 117.461 115.700 -0.059 0.000 2.475 186 S HA 0.765 5.235 4.470 -0.000 0.000 0.298 186 S C 0.433 175.001 174.600 -0.053 0.000 1.119 186 S CA 0.008 58.158 58.200 -0.083 0.000 1.085 186 S CB 0.954 64.113 63.200 -0.068 0.000 1.028 186 S HN 0.910 nan 8.310 nan 0.000 0.489 187 S N 4.175 119.837 115.700 -0.063 0.000 2.572 187 S HA 0.441 4.911 4.470 -0.000 0.000 0.228 187 S C 0.371 174.967 174.600 -0.005 0.000 0.963 187 S CA -0.567 57.615 58.200 -0.029 0.000 0.939 187 S CB -0.086 63.096 63.200 -0.030 0.000 0.804 187 S HN 0.675 nan 8.310 nan 0.000 0.480 188 R N 1.134 121.640 120.500 0.009 0.000 2.680 188 R HA 0.493 4.833 4.340 -0.000 0.000 0.269 188 R C -3.242 173.133 176.300 0.125 0.000 1.026 188 R CA -1.766 54.372 56.100 0.063 0.000 0.889 188 R CB 1.947 32.300 30.300 0.089 0.000 1.241 188 R HN 0.127 nan 8.270 nan 0.000 0.463 189 P HA 0.501 nan 4.420 nan 0.000 0.278 189 P C -0.324 177.035 177.300 0.099 0.000 1.266 189 P CA -0.119 63.028 63.100 0.078 0.000 0.807 189 P CB 1.594 33.300 31.700 0.009 0.000 1.094 190 G N -0.791 107.994 108.800 -0.024 0.000 2.362 190 G HA2 0.242 4.202 3.960 -0.000 0.000 0.288 190 G HA3 0.242 4.202 3.960 -0.000 0.000 0.288 190 G C -2.119 172.481 174.900 -0.500 0.000 1.305 190 G CA -0.817 44.128 45.100 -0.258 0.000 0.910 190 G HN 0.476 nan 8.290 nan 0.000 0.518 191 L N -0.014 120.754 121.223 -0.759 0.000 2.341 191 L HA 0.685 5.025 4.340 -0.000 0.000 0.278 191 L C -1.266 175.036 176.870 -0.947 0.000 1.005 191 L CA -0.846 53.617 54.840 -0.628 0.000 0.818 191 L CB 1.926 43.804 42.059 -0.302 0.000 1.259 191 L HN 0.555 nan 8.230 nan 0.000 0.418 192 Y N 1.660 121.872 120.300 -0.146 0.000 2.373 192 Y HA 0.497 5.047 4.550 -0.000 0.000 0.336 192 Y C -0.589 175.219 175.900 -0.154 0.000 0.979 192 Y CA -0.885 57.193 58.100 -0.037 0.000 1.080 192 Y CB 1.532 39.963 38.460 -0.049 0.000 1.190 192 Y HN 0.280 nan 8.280 nan 0.000 0.446 193 Y N 0.987 121.313 120.300 0.044 0.000 2.453 193 Y HA 0.832 5.382 4.550 -0.000 0.000 0.326 193 Y C 0.733 176.585 175.900 -0.080 0.000 1.186 193 Y CA -1.136 56.947 58.100 -0.028 0.000 1.200 193 Y CB 1.951 40.403 38.460 -0.013 0.000 1.247 193 Y HN 0.699 nan 8.280 nan 0.000 0.482 194 G N 0.473 109.281 108.800 0.014 0.000 2.649 194 G HA2 0.670 4.630 3.960 -0.000 0.000 0.290 194 G HA3 0.670 4.630 3.960 -0.000 0.000 0.290 194 G C -1.928 172.926 174.900 -0.076 0.000 1.426 194 G CA -1.002 44.029 45.100 -0.114 0.000 0.794 194 G HN 0.479 nan 8.290 nan 0.000 0.483 195 Q N -1.153 118.606 119.800 -0.068 0.000 2.456 195 Q HA 0.430 4.770 4.340 -0.000 0.000 0.284 195 Q C -0.815 175.245 176.000 0.100 0.000 1.061 195 Q CA -0.804 55.018 55.803 0.031 0.000 0.799 195 Q CB 2.847 31.596 28.738 0.018 0.000 1.445 195 Q HN 0.722 nan 8.270 nan 0.000 0.411 196 C N 1.139 120.602 119.300 0.272 0.000 2.523 196 C HA 0.087 4.547 4.460 -0.000 0.000 0.406 196 C C 0.632 175.807 174.990 0.308 0.000 1.449 196 C CA 0.454 59.744 59.018 0.453 0.000 1.588 196 C CB -0.804 27.238 27.740 0.502 0.000 2.514 196 C HN 0.741 nan 8.230 nan 0.000 0.606 197 S N 3.475 119.377 115.700 0.336 0.000 2.526 197 S HA 0.291 4.761 4.470 -0.000 0.000 0.245 197 S C -0.518 174.225 174.600 0.238 0.000 1.103 197 S CA -0.080 58.276 58.200 0.260 0.000 1.095 197 S CB -0.242 63.047 63.200 0.147 0.000 0.826 197 S HN 0.855 nan 8.310 nan 0.000 0.468 198 E N 1.362 121.723 120.200 0.269 0.000 2.343 198 E HA 0.299 4.649 4.350 -0.000 0.000 0.288 198 E C -0.895 175.532 176.600 -0.288 0.000 0.907 198 E CA -0.415 55.992 56.400 0.012 0.000 0.792 198 E CB 0.888 30.591 29.700 0.005 0.000 1.275 198 E HN 0.287 nan 8.360 nan 0.000 0.402 199 I N 4.832 125.047 120.570 -0.592 0.000 2.828 199 I HA -0.064 4.106 4.170 -0.000 0.000 0.292 199 I C 0.511 176.372 176.117 -0.428 0.000 1.206 199 I CA 0.552 61.300 61.300 -0.920 0.000 1.420 199 I CB 0.127 37.831 38.000 -0.493 0.000 1.368 199 I HN 0.828 nan 8.210 nan 0.000 0.556 200 C N 4.960 124.114 119.300 -0.244 0.000 3.240 200 C HA 0.812 5.272 4.460 -0.000 0.000 0.271 200 C C 0.628 175.786 174.990 0.281 0.000 1.534 200 C CA 0.003 58.995 59.018 -0.043 0.000 1.796 200 C CB -1.227 26.458 27.740 -0.092 0.000 2.892 200 C HN 1.199 nan 8.230 nan 0.000 0.566 201 G N 1.576 110.513 108.800 0.228 0.000 2.352 201 G HA2 0.060 4.020 3.960 -0.000 0.000 0.324 201 G HA3 0.060 4.020 3.960 -0.000 0.000 0.324 201 G C 0.556 175.537 174.900 0.136 0.000 1.249 201 G CA 0.121 45.419 45.100 0.330 0.000 1.053 201 G HN 0.724 nan 8.290 nan 0.000 0.492 202 S N -0.270 115.401 115.700 -0.047 0.000 2.387 202 S HA -0.145 4.325 4.470 -0.000 0.000 0.230 202 S C 1.288 175.621 174.600 -0.445 0.000 1.035 202 S CA 2.026 60.062 58.200 -0.272 0.000 1.014 202 S CB -0.216 62.805 63.200 -0.299 0.000 0.836 202 S HN 0.661 nan 8.310 nan 0.000 0.466 203 N N 0.418 118.490 118.700 -1.047 0.000 2.458 203 N HA 0.226 4.966 4.740 -0.000 0.000 0.274 203 N C 0.736 176.034 175.510 -0.353 0.000 1.242 203 N CA -0.096 52.546 53.050 -0.680 0.000 0.904 203 N CB 0.225 38.278 38.487 -0.722 0.000 1.206 203 N HN 0.462 nan 8.380 nan 0.000 0.510 204 H N -0.105 118.823 119.070 -0.236 0.000 2.456 204 H HA 0.029 4.585 4.556 -0.000 0.000 0.296 204 H C 1.082 176.319 175.328 -0.153 0.000 1.079 204 H CA 1.617 57.655 56.048 -0.017 0.000 1.322 204 H CB 0.223 29.993 29.762 0.012 0.000 1.388 204 H HN 0.056 nan 8.280 nan 0.000 0.538 205 S N -0.520 114.751 115.700 -0.715 0.000 2.562 205 S HA 0.054 4.524 4.470 -0.000 0.000 0.221 205 S C -0.281 173.770 174.600 -0.915 0.000 0.975 205 S CA 0.121 57.722 58.200 -0.999 0.000 0.918 205 S CB 0.034 62.446 63.200 -1.314 0.000 0.772 205 S HN 0.355 nan 8.310 nan 0.000 0.531 206 F N 2.026 121.964 119.950 -0.020 0.000 2.627 206 F HA 0.477 5.004 4.527 -0.000 0.000 0.329 206 F C 0.204 176.097 175.800 0.154 0.000 1.378 206 F CA -0.938 57.096 58.000 0.057 0.000 1.134 206 F CB -0.231 38.785 39.000 0.027 0.000 1.229 206 F HN 0.065 nan 8.300 nan 0.000 0.537 207 M N 0.424 120.202 119.600 0.296 0.000 4.012 207 M HA 0.425 4.905 4.480 -0.000 0.000 0.458 207 M C -3.326 173.271 176.300 0.496 0.000 2.038 207 M CA -1.351 54.173 55.300 0.375 0.000 0.479 207 M CB 1.182 33.940 32.600 0.263 0.000 1.517 207 M HN -0.216 nan 8.290 nan 0.000 0.525 208 P HA 0.415 nan 4.420 nan 0.000 0.274 208 P C -0.692 176.751 177.300 0.239 0.000 1.260 208 P CA 0.017 63.281 63.100 0.273 0.000 0.793 208 P CB 1.480 33.329 31.700 0.248 0.000 1.048 209 I N -0.564 120.024 120.570 0.029 0.000 2.534 209 I HA 0.286 4.456 4.170 -0.000 0.000 0.288 209 I C -0.698 175.321 176.117 -0.163 0.000 1.077 209 I CA -0.986 60.240 61.300 -0.122 0.000 1.051 209 I CB 2.399 40.075 38.000 -0.540 0.000 1.234 209 I HN -0.025 nan 8.210 nan 0.000 0.425 210 V N 6.706 126.514 119.914 -0.178 0.000 2.483 210 V HA 0.453 4.573 4.120 -0.000 0.000 0.297 210 V C -0.532 175.394 176.094 -0.280 0.000 1.027 210 V CA -0.596 61.468 62.300 -0.394 0.000 0.855 210 V CB 1.944 33.469 31.823 -0.497 0.000 0.995 210 V HN 0.369 nan 8.190 nan 0.000 0.424 211 L N 3.752 124.818 121.223 -0.262 0.000 2.309 211 L HA 0.581 4.921 4.340 -0.000 0.000 0.282 211 L C 0.077 176.845 176.870 -0.171 0.000 1.036 211 L CA 0.091 54.852 54.840 -0.132 0.000 0.806 211 L CB 1.556 43.613 42.059 -0.003 0.000 1.220 211 L HN 0.793 nan 8.230 nan 0.000 0.429 212 E N 3.457 123.563 120.200 -0.156 0.000 2.182 212 E HA 0.496 4.846 4.350 -0.000 0.000 0.258 212 E C -1.682 174.848 176.600 -0.116 0.000 0.879 212 E CA -0.614 55.681 56.400 -0.176 0.000 0.754 212 E CB 0.968 30.532 29.700 -0.227 0.000 1.162 212 E HN 0.425 nan 8.360 nan 0.000 0.419 213 L N 5.379 126.568 121.223 -0.056 0.000 2.287 213 L HA 0.512 4.852 4.340 -0.000 0.000 0.287 213 L C -0.466 176.389 176.870 -0.024 0.000 1.022 213 L CA -0.587 54.248 54.840 -0.010 0.000 0.814 213 L CB 1.565 43.669 42.059 0.075 0.000 1.217 213 L HN 0.450 nan 8.230 nan 0.000 0.420 214 V N 1.413 121.320 119.914 -0.012 0.000 3.160 214 V HA 0.772 4.892 4.120 -0.000 0.000 0.310 214 V C -2.808 173.332 176.094 0.077 0.000 1.181 214 V CA -2.665 59.630 62.300 -0.008 0.000 1.047 214 V CB 1.965 33.772 31.823 -0.028 0.000 1.068 214 V HN 0.412 nan 8.190 nan 0.000 0.441 215 P HA 0.199 nan 4.420 nan 0.000 0.270 215 P C 1.116 178.576 177.300 0.266 0.000 1.223 215 P CA -0.125 63.090 63.100 0.191 0.000 0.785 215 P CB 0.574 32.425 31.700 0.251 0.000 0.923 216 L N 1.810 123.163 121.223 0.217 0.000 1.978 216 L HA -0.297 4.043 4.340 -0.000 0.000 0.218 216 L C 2.309 179.354 176.870 0.291 0.000 1.075 216 L CA 2.017 57.014 54.840 0.262 0.000 0.767 216 L CB -0.431 41.738 42.059 0.184 0.000 0.890 216 L HN 0.490 nan 8.230 nan 0.000 0.434 217 K N -0.838 119.676 120.400 0.189 0.000 2.077 217 K HA -0.282 4.038 4.320 -0.000 0.000 0.213 217 K C 1.980 178.599 176.600 0.030 0.000 1.051 217 K CA 2.428 58.751 56.287 0.058 0.000 0.929 217 K CB -0.374 32.099 32.500 -0.044 0.000 0.715 217 K HN 0.344 nan 8.250 nan 0.000 0.451 218 Y N -0.907 119.467 120.300 0.123 0.000 2.457 218 Y HA -0.128 4.422 4.550 -0.000 0.000 0.292 218 Y C 1.950 177.966 175.900 0.194 0.000 1.125 218 Y CA 0.817 58.992 58.100 0.124 0.000 1.254 218 Y CB -0.239 38.279 38.460 0.098 0.000 1.012 218 Y HN 0.144 nan 8.280 nan 0.000 0.555 219 F N 1.343 121.449 119.950 0.260 0.000 2.113 219 F HA -0.150 4.377 4.527 -0.000 0.000 0.297 219 F C 1.951 177.937 175.800 0.310 0.000 1.103 219 F CA 1.646 59.810 58.000 0.274 0.000 1.248 219 F CB -0.498 38.631 39.000 0.215 0.000 0.999 219 F HN 0.004 nan 8.300 nan 0.000 0.475 220 E N 0.398 120.556 120.200 -0.071 0.000 2.058 220 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 220 E C 2.157 178.643 176.600 -0.191 0.000 0.997 220 E CA 1.826 58.104 56.400 -0.203 0.000 0.801 220 E CB -0.183 29.479 29.700 -0.064 0.000 0.746 220 E HN 0.453 nan 8.360 nan 0.000 0.450 221 K N -0.165 120.184 120.400 -0.085 0.000 2.097 221 K HA -0.180 4.140 4.320 -0.000 0.000 0.205 221 K C 1.899 178.443 176.600 -0.092 0.000 1.050 221 K CA 1.284 57.520 56.287 -0.084 0.000 0.938 221 K CB -0.262 32.210 32.500 -0.047 0.000 0.718 221 K HN 0.262 nan 8.250 nan 0.000 0.442 222 W N 2.260 123.458 121.300 -0.169 0.000 2.358 222 W HA -0.176 4.484 4.660 0.000 0.000 0.303 222 W C 1.979 178.335 176.519 -0.271 0.000 1.208 222 W CA 1.634 58.875 57.345 -0.174 0.000 1.274 222 W CB -0.250 29.142 29.460 -0.112 0.000 1.138 222 W HN -0.105 nan 8.180 nan 0.000 0.515 223 S N 1.010 116.344 115.700 -0.611 0.000 2.359 223 S HA -0.278 4.192 4.470 -0.000 0.000 0.222 223 S C 2.088 176.309 174.600 -0.630 0.000 1.038 223 S CA 2.059 59.758 58.200 -0.834 0.000 1.051 223 S CB -1.349 61.497 63.200 -0.589 0.000 0.944 223 S HN 0.442 nan 8.310 nan 0.000 0.433 224 A N 1.758 124.337 122.820 -0.403 0.000 1.940 224 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 224 A C 2.364 179.772 177.584 -0.293 0.000 1.176 224 A CA 2.107 53.974 52.037 -0.282 0.000 0.631 224 A CB -0.969 17.912 19.000 -0.198 0.000 0.814 224 A HN 0.649 nan 8.150 nan 0.000 0.446 225 S N -1.403 114.091 115.700 -0.344 0.000 2.453 225 S HA -0.014 4.456 4.470 -0.000 0.000 0.231 225 S C 1.525 175.904 174.600 -0.368 0.000 1.005 225 S CA 1.214 59.237 58.200 -0.295 0.000 0.949 225 S CB -0.277 62.784 63.200 -0.231 0.000 0.774 225 S HN 0.340 nan 8.310 nan 0.000 0.510 226 M N 0.964 120.215 119.600 -0.582 0.000 2.563 226 M HA 0.431 4.911 4.480 -0.000 0.000 0.231 226 M C -0.445 175.671 176.300 -0.307 0.000 1.136 226 M CA 0.112 55.087 55.300 -0.541 0.000 1.026 226 M CB -1.049 30.995 32.600 -0.926 0.000 1.597 226 M HN 0.319 nan 8.290 nan 0.000 0.495 227 L N 0.000 121.071 121.223 -0.253 0.000 2.949 227 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 227 L CA 0.000 54.751 54.840 -0.148 0.000 0.813 227 L CB 0.000 42.008 42.059 -0.086 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502