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 1oco_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 0.000 176.371 176.300 0.118 0.000 1.140 1 M CA 0.000 55.353 55.300 0.089 0.000 0.988 1 M CB 0.000 32.529 32.600 -0.119 0.000 1.302 2 A N 1.190 124.036 122.820 0.042 0.000 2.312 2 A HA 0.870 5.190 4.320 -0.000 0.000 0.328 2 A C -1.386 176.229 177.584 0.052 0.000 1.158 2 A CA -0.569 51.465 52.037 -0.006 0.000 0.821 2 A CB 0.387 19.313 19.000 -0.122 0.000 1.170 2 A HN 0.940 nan 8.150 nan 0.000 0.490 3 Y N -0.067 120.218 120.300 -0.026 0.000 2.534 3 Y HA 0.721 5.271 4.550 -0.000 0.000 0.329 3 Y C -2.699 173.187 175.900 -0.023 0.000 1.154 3 Y CA -3.825 54.258 58.100 -0.029 0.000 1.192 3 Y CB -0.619 37.830 38.460 -0.018 0.000 1.275 3 Y HN 0.399 nan 8.280 nan 0.000 0.491 4 P HA 0.052 nan 4.420 nan 0.000 0.266 4 P C -0.117 177.202 177.300 0.033 0.000 1.195 4 P CA 0.173 63.293 63.100 0.034 0.000 0.768 4 P CB 0.312 32.042 31.700 0.050 0.000 0.838 5 M N -0.456 119.128 119.600 -0.026 0.000 2.427 5 M HA -0.267 4.213 4.480 -0.000 0.000 0.204 5 M C -0.283 175.979 176.300 -0.063 0.000 0.413 5 M CA 0.662 55.947 55.300 -0.026 0.000 0.507 5 M CB -0.772 31.839 32.600 0.018 0.000 1.823 5 M HN 0.501 nan 8.290 nan 0.000 0.859 6 Q N 0.016 119.695 119.800 -0.200 0.000 2.299 6 Q HA 0.346 4.686 4.340 -0.000 0.000 0.246 6 Q C 0.251 176.142 176.000 -0.182 0.000 0.935 6 Q CA -0.526 55.080 55.803 -0.328 0.000 0.887 6 Q CB 0.945 29.266 28.738 -0.695 0.000 1.223 6 Q HN 0.571 nan 8.270 nan 0.000 0.439 7 L N 1.918 123.063 121.223 -0.129 0.000 2.435 7 L HA 0.375 4.715 4.340 -0.000 0.000 0.195 7 L C 0.944 177.734 176.870 -0.132 0.000 1.072 7 L CA 1.294 56.080 54.840 -0.090 0.000 0.833 7 L CB -0.686 41.358 42.059 -0.025 0.000 1.081 7 L HN 0.746 nan 8.230 nan 0.000 0.485 8 G N -2.021 106.713 108.800 -0.110 0.000 2.606 8 G HA2 0.330 4.290 3.960 -0.000 0.000 0.262 8 G HA3 0.330 4.290 3.960 -0.000 0.000 0.262 8 G C -0.770 174.029 174.900 -0.169 0.000 1.394 8 G CA -0.475 44.523 45.100 -0.171 0.000 1.044 8 G HN -0.165 nan 8.290 nan 0.000 0.553 9 F N 0.457 120.361 119.950 -0.077 0.000 2.545 9 F HA 0.199 4.726 4.527 -0.000 0.000 0.348 9 F C 1.491 177.277 175.800 -0.024 0.000 1.163 9 F CA 0.012 57.964 58.000 -0.080 0.000 1.331 9 F CB 0.467 39.413 39.000 -0.092 0.000 1.138 9 F HN 0.265 nan 8.300 nan 0.000 0.602 10 Q N 0.783 120.703 119.800 0.200 0.000 2.454 10 Q HA 0.080 4.420 4.340 -0.000 0.000 0.247 10 Q C -0.844 175.252 176.000 0.159 0.000 1.028 10 Q CA -0.584 55.319 55.803 0.167 0.000 0.910 10 Q CB 0.363 29.177 28.738 0.128 0.000 1.276 10 Q HN 0.441 nan 8.270 nan 0.000 0.489 11 D N 0.916 121.420 120.400 0.174 0.000 2.455 11 D HA 0.142 4.782 4.640 -0.000 0.000 0.241 11 D C -0.554 175.771 176.300 0.041 0.000 1.138 11 D CA 0.222 54.287 54.000 0.108 0.000 0.877 11 D CB 0.544 41.405 40.800 0.102 0.000 1.187 11 D HN 0.545 nan 8.370 nan 0.000 0.451 12 A N 2.538 125.353 122.820 -0.007 0.000 2.515 12 A HA 0.153 4.473 4.320 -0.000 0.000 0.263 12 A C 1.209 178.741 177.584 -0.086 0.000 1.096 12 A CA 0.023 52.019 52.037 -0.070 0.000 0.769 12 A CB -0.021 18.921 19.000 -0.097 0.000 1.040 12 A HN 0.572 nan 8.150 nan 0.000 0.505 13 T N 1.357 115.816 114.554 -0.159 0.000 3.081 13 T HA 0.127 4.477 4.350 -0.000 0.000 0.255 13 T C 0.983 175.554 174.700 -0.214 0.000 1.113 13 T CA 1.039 62.986 62.100 -0.256 0.000 1.082 13 T CB -0.182 68.323 68.868 -0.605 0.000 0.939 13 T HN 0.964 nan 8.240 nan 0.000 0.506 14 S N 0.606 116.206 115.700 -0.167 0.000 2.667 14 S HA 0.477 4.947 4.470 -0.000 0.000 0.292 14 S C -2.325 172.220 174.600 -0.092 0.000 1.126 14 S CA -1.515 56.611 58.200 -0.123 0.000 0.881 14 S CB 2.217 65.342 63.200 -0.125 0.000 1.132 14 S HN -0.173 nan 8.310 nan 0.000 0.492 15 P HA -0.062 nan 4.420 nan 0.000 0.217 15 P C 1.645 178.912 177.300 -0.057 0.000 1.150 15 P CA 1.165 64.237 63.100 -0.047 0.000 0.832 15 P CB -0.440 31.243 31.700 -0.027 0.000 0.787 16 I N -3.020 117.510 120.570 -0.067 0.000 2.315 16 I HA -0.110 4.060 4.170 -0.000 0.000 0.248 16 I C 2.572 178.624 176.117 -0.108 0.000 1.117 16 I CA 1.561 62.816 61.300 -0.074 0.000 1.404 16 I CB -1.382 36.575 38.000 -0.073 0.000 1.071 16 I HN -0.230 nan 8.210 nan 0.000 0.419 17 M N 1.262 120.783 119.600 -0.132 0.000 2.279 17 M HA -0.125 4.355 4.480 -0.000 0.000 0.264 17 M C 2.007 178.191 176.300 -0.192 0.000 1.062 17 M CA 1.702 56.893 55.300 -0.181 0.000 1.099 17 M CB -0.621 31.871 32.600 -0.180 0.000 1.394 17 M HN 0.311 nan 8.290 nan 0.000 0.426 18 E N -0.844 119.261 120.200 -0.159 0.000 2.046 18 E HA -0.198 4.152 4.350 -0.000 0.000 0.190 18 E C 1.914 178.343 176.600 -0.286 0.000 0.982 18 E CA 1.130 57.396 56.400 -0.225 0.000 0.800 18 E CB -0.178 29.448 29.700 -0.123 0.000 0.756 18 E HN 0.455 nan 8.360 nan 0.000 0.449 19 E N 1.175 121.307 120.200 -0.113 0.000 2.097 19 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 19 E C 1.925 178.531 176.600 0.009 0.000 1.000 19 E CA 1.084 57.477 56.400 -0.013 0.000 0.804 19 E CB -0.143 29.550 29.700 -0.011 0.000 0.740 19 E HN 0.193 nan 8.360 nan 0.000 0.454 20 L N -0.327 120.861 121.223 -0.058 0.000 2.093 20 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 20 L C 2.438 179.327 176.870 0.032 0.000 1.085 20 L CA 0.639 55.475 54.840 -0.007 0.000 0.755 20 L CB -0.414 41.537 42.059 -0.180 0.000 0.904 20 L HN 0.210 nan 8.230 nan 0.000 0.435 21 L N -0.870 120.282 121.223 -0.118 0.000 2.012 21 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 21 L C 2.862 179.822 176.870 0.150 0.000 1.073 21 L CA 1.225 56.064 54.840 -0.002 0.000 0.748 21 L CB -0.890 41.073 42.059 -0.159 0.000 0.891 21 L HN 0.373 nan 8.230 nan 0.000 0.431 22 H N -1.156 118.019 119.070 0.174 0.000 2.353 22 H HA -0.194 4.362 4.556 -0.000 0.000 0.300 22 H C 1.975 177.431 175.328 0.212 0.000 1.090 22 H CA 1.510 57.657 56.048 0.164 0.000 1.327 22 H CB -0.651 29.181 29.762 0.117 0.000 1.383 22 H HN 0.262 nan 8.280 nan 0.000 0.508 23 F N 1.670 121.751 119.950 0.217 0.000 2.075 23 F HA -0.230 4.297 4.527 -0.000 0.000 0.297 23 F C 2.835 178.779 175.800 0.238 0.000 1.113 23 F CA 1.874 59.994 58.000 0.199 0.000 1.218 23 F CB -0.718 38.367 39.000 0.142 0.000 0.984 23 F HN 0.248 nan 8.300 nan 0.000 0.472 24 H N -0.319 118.798 119.070 0.079 0.000 2.426 24 H HA -0.174 4.382 4.556 -0.000 0.000 0.298 24 H C 1.578 176.885 175.328 -0.035 0.000 1.107 24 H CA 2.014 58.055 56.048 -0.011 0.000 1.298 24 H CB -0.313 29.646 29.762 0.328 0.000 1.377 24 H HN 0.275 nan 8.280 nan 0.000 0.519 25 D N -0.630 119.763 120.400 -0.011 0.000 2.117 25 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 25 D C 2.181 178.436 176.300 -0.074 0.000 0.982 25 D CA 1.364 55.352 54.000 -0.020 0.000 0.828 25 D CB -0.464 40.434 40.800 0.163 0.000 0.967 25 D HN 0.577 nan 8.370 nan 0.000 0.464 26 H N 0.184 119.168 119.070 -0.145 0.000 2.270 26 H HA -0.077 4.479 4.556 -0.000 0.000 0.299 26 H C 1.854 177.025 175.328 -0.262 0.000 1.077 26 H CA 2.623 58.583 56.048 -0.147 0.000 1.294 26 H CB -0.515 29.193 29.762 -0.090 0.000 1.371 26 H HN -0.082 nan 8.280 nan 0.000 0.491 27 T N 0.893 115.094 114.554 -0.589 0.000 2.665 27 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 27 T C 2.046 176.440 174.700 -0.509 0.000 1.035 27 T CA 1.458 63.168 62.100 -0.650 0.000 1.151 27 T CB -0.532 67.911 68.868 -0.708 0.000 0.862 27 T HN 0.228 nan 8.240 nan 0.000 0.438 28 L N 0.837 121.722 121.223 -0.564 0.000 2.131 28 L HA 0.061 4.401 4.340 -0.000 0.000 0.210 28 L C 2.351 178.999 176.870 -0.371 0.000 1.092 28 L CA 1.591 56.087 54.840 -0.572 0.000 0.759 28 L CB -0.579 41.094 42.059 -0.644 0.000 0.903 28 L HN 0.303 nan 8.230 nan 0.000 0.435 29 M N -1.153 118.342 119.600 -0.175 0.000 2.080 29 M HA -0.253 4.227 4.480 -0.000 0.000 0.260 29 M C 2.207 178.488 176.300 -0.031 0.000 1.068 29 M CA 2.113 57.422 55.300 0.015 0.000 1.109 29 M CB -0.216 32.381 32.600 -0.004 0.000 1.342 29 M HN 0.294 nan 8.290 nan 0.000 0.405 30 I N 0.040 120.505 120.570 -0.175 0.000 2.179 30 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 30 I C 2.526 178.566 176.117 -0.128 0.000 1.088 30 I CA 1.458 62.662 61.300 -0.159 0.000 1.357 30 I CB -0.609 37.243 38.000 -0.247 0.000 1.051 30 I HN 0.399 nan 8.210 nan 0.000 0.409 31 V N -0.607 119.180 119.914 -0.212 0.000 2.594 31 V HA -0.257 3.863 4.120 -0.000 0.000 0.253 31 V C 2.329 178.361 176.094 -0.103 0.000 1.069 31 V CA 1.618 63.801 62.300 -0.195 0.000 1.082 31 V CB -0.798 30.859 31.823 -0.276 0.000 0.680 31 V HN 0.198 nan 8.190 nan 0.000 0.469 32 F N 0.083 119.984 119.950 -0.082 0.000 2.146 32 F HA 0.049 4.576 4.527 0.000 0.000 0.298 32 F C 2.244 178.018 175.800 -0.044 0.000 1.096 32 F CA 1.583 59.549 58.000 -0.056 0.000 1.275 32 F CB -0.730 38.237 39.000 -0.056 0.000 1.008 32 F HN 0.157 nan 8.300 nan 0.000 0.480 33 L N -0.202 121.108 121.223 0.144 0.000 1.970 33 L HA -0.249 4.090 4.340 -0.000 0.000 0.212 33 L C 2.366 179.261 176.870 0.042 0.000 1.071 33 L CA 1.449 56.327 54.840 0.063 0.000 0.751 33 L CB -0.444 41.628 42.059 0.022 0.000 0.889 33 L HN -0.016 nan 8.230 nan 0.000 0.432 34 I N 0.313 120.893 120.570 0.017 0.000 2.127 34 I HA -0.277 3.893 4.170 -0.000 0.000 0.241 34 I C 2.853 178.982 176.117 0.019 0.000 1.075 34 I CA 1.910 63.213 61.300 0.004 0.000 1.334 34 I CB -1.636 36.351 38.000 -0.022 0.000 1.040 34 I HN 0.466 nan 8.210 nan 0.000 0.405 35 S N 0.715 116.435 115.700 0.033 0.000 2.447 35 S HA -0.124 4.346 4.470 -0.000 0.000 0.233 35 S C 2.034 176.675 174.600 0.068 0.000 1.006 35 S CA 1.171 59.397 58.200 0.045 0.000 0.957 35 S CB -0.653 62.577 63.200 0.051 0.000 0.773 35 S HN 0.595 nan 8.310 nan 0.000 0.507 36 S N 1.366 117.117 115.700 0.084 0.000 2.425 36 S HA 0.128 4.598 4.470 -0.000 0.000 0.225 36 S C 1.735 176.392 174.600 0.096 0.000 1.024 36 S CA 0.444 58.696 58.200 0.087 0.000 0.951 36 S CB -0.599 62.647 63.200 0.076 0.000 0.796 36 S HN 0.361 nan 8.310 nan 0.000 0.498 37 L N 2.127 123.386 121.223 0.061 0.000 2.027 37 L HA 0.120 4.460 4.340 -0.000 0.000 0.206 37 L C 2.397 179.311 176.870 0.073 0.000 1.074 37 L CA 1.520 56.386 54.840 0.043 0.000 0.745 37 L CB -0.698 41.364 42.059 0.007 0.000 0.898 37 L HN 0.238 nan 8.230 nan 0.000 0.433 38 V N -0.418 119.525 119.914 0.048 0.000 2.759 38 V HA -0.208 3.912 4.120 -0.000 0.000 0.256 38 V C 2.284 178.409 176.094 0.052 0.000 1.080 38 V CA 1.489 63.809 62.300 0.033 0.000 1.101 38 V CB -0.475 31.349 31.823 0.001 0.000 0.698 38 V HN 0.485 nan 8.190 nan 0.000 0.477 39 L N -1.428 119.840 121.223 0.075 0.000 2.249 39 L HA 0.054 4.394 4.340 -0.000 0.000 0.207 39 L C 2.145 179.070 176.870 0.092 0.000 1.090 39 L CA 1.476 56.354 54.840 0.064 0.000 0.802 39 L CB -0.547 41.544 42.059 0.052 0.000 0.947 39 L HN 0.345 nan 8.230 nan 0.000 0.453 40 Y N 0.114 120.415 120.300 0.002 0.000 2.109 40 Y HA -0.194 4.356 4.550 -0.000 0.000 0.285 40 Y C 2.345 178.248 175.900 0.005 0.000 1.131 40 Y CA 1.786 59.888 58.100 0.004 0.000 1.121 40 Y CB -0.188 38.275 38.460 0.006 0.000 0.987 40 Y HN 0.085 nan 8.280 nan 0.000 0.495 41 I N 0.428 121.201 120.570 0.338 0.000 2.248 41 I HA -0.343 3.827 4.170 -0.000 0.000 0.248 41 I C 2.557 178.739 176.117 0.108 0.000 1.107 41 I CA 1.564 62.992 61.300 0.214 0.000 1.373 41 I CB -1.378 36.695 38.000 0.121 0.000 1.055 41 I HN 0.369 nan 8.210 nan 0.000 0.418 42 I N 0.916 121.526 120.570 0.066 0.000 2.179 42 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 42 I C 2.615 178.733 176.117 0.002 0.000 1.088 42 I CA 1.738 63.052 61.300 0.023 0.000 1.357 42 I CB -0.132 37.873 38.000 0.008 0.000 1.051 42 I HN 0.276 nan 8.210 nan 0.000 0.409 43 S N 0.633 116.318 115.700 -0.025 0.000 2.428 43 S HA -0.140 4.330 4.470 -0.000 0.000 0.230 43 S C 1.869 176.428 174.600 -0.069 0.000 1.014 43 S CA 0.499 58.660 58.200 -0.066 0.000 0.957 43 S CB -0.575 62.554 63.200 -0.119 0.000 0.784 43 S HN 0.310 nan 8.310 nan 0.000 0.499 44 L N 1.416 122.611 121.223 -0.046 0.000 1.994 44 L HA 0.065 4.405 4.340 -0.000 0.000 0.208 44 L C 2.349 179.230 176.870 0.018 0.000 1.071 44 L CA 1.809 56.648 54.840 -0.002 0.000 0.745 44 L CB -0.795 41.331 42.059 0.111 0.000 0.892 44 L HN 0.164 nan 8.230 nan 0.000 0.431 45 M N -0.874 118.744 119.600 0.031 0.000 2.202 45 M HA -0.161 4.319 4.480 -0.000 0.000 0.262 45 M C 2.022 178.329 176.300 0.013 0.000 1.063 45 M CA 1.520 56.836 55.300 0.027 0.000 1.097 45 M CB -1.187 31.429 32.600 0.026 0.000 1.382 45 M HN 0.254 nan 8.290 nan 0.000 0.413 46 L N -0.400 120.823 121.223 0.000 0.000 2.628 46 L HA 0.059 4.399 4.340 -0.000 0.000 0.229 46 L C 0.992 177.856 176.870 -0.010 0.000 1.137 46 L CA 0.243 55.080 54.840 -0.005 0.000 0.909 46 L CB -0.463 41.589 42.059 -0.011 0.000 1.137 46 L HN 0.307 nan 8.230 nan 0.000 0.470 47 T N -4.677 109.870 114.554 -0.011 0.000 3.248 47 T HA 0.156 4.506 4.350 -0.000 0.000 0.271 47 T C 0.349 175.046 174.700 -0.005 0.000 1.005 47 T CA -0.253 61.838 62.100 -0.016 0.000 0.902 47 T CB 0.251 69.099 68.868 -0.034 0.000 1.102 47 T HN 0.011 nan 8.240 nan 0.000 0.548 48 T N 0.288 114.845 114.554 0.005 0.000 2.909 48 T HA 0.423 4.773 4.350 -0.000 0.000 0.299 48 T C 0.286 174.994 174.700 0.013 0.000 1.073 48 T CA -0.751 61.355 62.100 0.011 0.000 0.999 48 T CB 1.521 70.401 68.868 0.019 0.000 1.098 48 T HN -0.164 nan 8.240 nan 0.000 0.477 49 K N 2.432 122.840 120.400 0.013 0.000 2.400 49 K HA 0.263 4.583 4.320 -0.000 0.000 0.194 49 K C 0.777 177.388 176.600 0.019 0.000 1.033 49 K CA 0.110 56.405 56.287 0.013 0.000 1.021 49 K CB -0.095 32.410 32.500 0.009 0.000 0.808 49 K HN 0.577 nan 8.250 nan 0.000 0.505 50 L N 2.459 123.697 121.223 0.024 0.000 2.490 50 L HA 0.001 4.341 4.340 -0.000 0.000 0.274 50 L C 0.775 177.672 176.870 0.044 0.000 1.201 50 L CA 0.402 55.262 54.840 0.032 0.000 0.869 50 L CB 0.150 42.231 42.059 0.036 0.000 1.123 50 L HN 0.127 nan 8.230 nan 0.000 0.484 51 T N -0.786 113.798 114.554 0.050 0.000 2.907 51 T HA 0.446 4.796 4.350 -0.000 0.000 0.292 51 T C -0.733 174.035 174.700 0.114 0.000 1.043 51 T CA -0.734 61.408 62.100 0.070 0.000 1.003 51 T CB 1.818 70.715 68.868 0.047 0.000 1.084 51 T HN 0.765 nan 8.240 nan 0.000 0.483 52 H N 1.308 120.387 119.070 0.014 0.000 2.809 52 H HA 0.339 4.895 4.556 -0.000 0.000 0.268 52 H C 0.651 175.989 175.328 0.016 0.000 1.403 52 H CA -0.405 55.652 56.048 0.015 0.000 1.564 52 H CB 0.713 30.485 29.762 0.017 0.000 1.834 52 H HN 0.862 nan 8.280 nan 0.000 0.613 53 T N 0.154 114.843 114.554 0.225 0.000 3.081 53 T HA 0.054 4.404 4.350 -0.000 0.000 0.250 53 T C 1.179 175.981 174.700 0.170 0.000 1.100 53 T CA 0.247 62.441 62.100 0.155 0.000 1.038 53 T CB 0.140 69.056 68.868 0.080 0.000 0.962 53 T HN 0.424 nan 8.240 nan 0.000 0.516 54 S N 1.433 117.278 115.700 0.241 0.000 2.608 54 S HA 0.240 4.710 4.470 -0.000 0.000 0.261 54 S C 0.303 175.023 174.600 0.199 0.000 1.314 54 S CA -0.415 57.884 58.200 0.164 0.000 0.992 54 S CB 0.083 63.330 63.200 0.080 0.000 0.935 54 S HN 0.294 nan 8.310 nan 0.000 0.564 55 T N 2.774 117.402 114.554 0.123 0.000 2.908 55 T HA 0.198 4.548 4.350 -0.000 0.000 0.301 55 T C 0.044 174.804 174.700 0.100 0.000 1.019 55 T CA 0.601 62.753 62.100 0.087 0.000 1.152 55 T CB -0.351 68.552 68.868 0.058 0.000 0.966 55 T HN 0.537 nan 8.240 nan 0.000 0.540 56 M N 2.441 122.057 119.600 0.027 0.000 2.578 56 M HA 0.332 4.812 4.480 -0.000 0.000 0.321 56 M C -0.200 176.098 176.300 -0.004 0.000 1.182 56 M CA -0.908 54.380 55.300 -0.022 0.000 0.965 56 M CB 1.667 34.193 32.600 -0.124 0.000 1.694 56 M HN 0.453 nan 8.290 nan 0.000 0.461 57 D N 1.585 121.979 120.400 -0.011 0.000 2.313 57 D HA 0.521 5.161 4.640 -0.000 0.000 0.239 57 D C -0.511 175.769 176.300 -0.034 0.000 1.142 57 D CA -0.013 53.979 54.000 -0.014 0.000 0.847 57 D CB 1.018 41.809 40.800 -0.015 0.000 1.082 57 D HN 0.616 nan 8.370 nan 0.000 0.480 58 A N 3.289 126.098 122.820 -0.018 0.000 2.529 58 A HA 0.490 4.810 4.320 -0.000 0.000 0.269 58 A C 1.067 178.612 177.584 -0.065 0.000 1.509 58 A CA 0.431 52.454 52.037 -0.024 0.000 0.857 58 A CB 0.093 19.116 19.000 0.038 0.000 1.531 58 A HN 0.663 nan 8.150 nan 0.000 0.541 59 Q N -2.606 117.151 119.800 -0.071 0.000 2.171 59 Q HA -0.371 3.969 4.340 -0.000 0.000 0.177 59 Q C 1.215 177.120 176.000 -0.158 0.000 2.915 59 Q CA 3.481 59.232 55.803 -0.087 0.000 0.195 59 Q CB -1.710 27.001 28.738 -0.044 0.000 0.201 59 Q HN 0.937 nan 8.270 nan 0.000 0.378 60 E N 0.064 120.176 120.200 -0.146 0.000 2.086 60 E HA -0.145 4.205 4.350 -0.000 0.000 0.200 60 E C 1.861 178.313 176.600 -0.247 0.000 1.012 60 E CA 1.958 58.264 56.400 -0.157 0.000 0.812 60 E CB -0.875 28.752 29.700 -0.121 0.000 0.743 60 E HN 0.377 nan 8.360 nan 0.000 0.453 61 V N 0.503 120.187 119.914 -0.382 0.000 3.354 61 V HA -0.050 4.070 4.120 -0.000 0.000 0.258 61 V C 1.728 177.208 176.094 -1.023 0.000 1.159 61 V CA 0.884 62.818 62.300 -0.610 0.000 1.125 61 V CB -0.184 31.232 31.823 -0.679 0.000 0.774 61 V HN 0.211 nan 8.190 nan 0.000 0.464 62 E N 0.187 119.894 120.200 -0.821 0.000 2.204 62 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 62 E C 2.197 178.592 176.600 -0.341 0.000 0.990 62 E CA 1.718 57.689 56.400 -0.716 0.000 0.821 62 E CB -0.131 29.483 29.700 -0.144 0.000 0.750 62 E HN 0.817 nan 8.360 nan 0.000 0.477 63 T N -0.470 113.935 114.554 -0.248 0.000 2.857 63 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 63 T C 2.065 176.717 174.700 -0.079 0.000 1.048 63 T CA 0.549 62.585 62.100 -0.106 0.000 1.139 63 T CB -0.271 68.547 68.868 -0.084 0.000 0.874 63 T HN 0.035 nan 8.240 nan 0.000 0.455 64 I N 0.560 121.039 120.570 -0.151 0.000 2.099 64 I HA -0.085 4.085 4.170 -0.000 0.000 0.239 64 I C 2.331 178.495 176.117 0.077 0.000 1.066 64 I CA 1.827 63.090 61.300 -0.061 0.000 1.324 64 I CB -0.497 37.443 38.000 -0.101 0.000 1.037 64 I HN 0.577 nan 8.210 nan 0.000 0.401 65 W N 0.285 121.581 121.300 -0.006 0.000 3.216 65 W HA 0.065 4.725 4.660 -0.000 0.000 0.247 65 W C 1.552 178.068 176.519 -0.004 0.000 1.326 65 W CA 0.508 57.850 57.345 -0.006 0.000 1.564 65 W CB -1.521 27.935 29.460 -0.007 0.000 1.113 65 W HN -0.086 nan 8.180 nan 0.000 0.722 66 T N -0.777 113.943 114.554 0.278 0.000 3.125 66 T HA 0.058 4.408 4.350 -0.000 0.000 0.252 66 T C 1.528 176.289 174.700 0.102 0.000 0.981 66 T CA 0.644 62.855 62.100 0.185 0.000 1.069 66 T CB -0.148 68.819 68.868 0.165 0.000 1.091 66 T HN -0.097 nan 8.240 nan 0.000 0.460 67 I N 1.822 122.435 120.570 0.072 0.000 2.353 67 I HA 0.138 4.308 4.170 -0.000 0.000 0.248 67 I C 2.030 178.176 176.117 0.048 0.000 1.119 67 I CA 0.630 61.958 61.300 0.047 0.000 1.417 67 I CB -0.583 37.432 38.000 0.026 0.000 1.078 67 I HN 0.246 nan 8.210 nan 0.000 0.421 68 L N 1.159 122.417 121.223 0.059 0.000 2.017 68 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 68 L C -0.461 176.438 176.870 0.049 0.000 1.073 68 L CA 2.295 57.166 54.840 0.052 0.000 0.745 68 L CB -1.610 40.486 42.059 0.062 0.000 0.894 68 L HN 0.134 nan 8.230 nan 0.000 0.432 69 P HA -0.113 nan 4.420 nan 0.000 0.220 69 P C 1.344 178.666 177.300 0.037 0.000 1.148 69 P CA 1.586 64.710 63.100 0.041 0.000 0.803 69 P CB -0.087 31.638 31.700 0.043 0.000 0.782 70 A N -0.875 121.971 122.820 0.042 0.000 1.929 70 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 70 A C 2.137 179.743 177.584 0.037 0.000 1.176 70 A CA 1.169 53.229 52.037 0.038 0.000 0.628 70 A CB -1.447 17.575 19.000 0.038 0.000 0.816 70 A HN 0.112 nan 8.150 nan 0.000 0.444 71 I N -0.422 120.170 120.570 0.036 0.000 2.252 71 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 71 I C 2.277 178.419 176.117 0.042 0.000 1.102 71 I CA 1.093 62.415 61.300 0.037 0.000 1.385 71 I CB -0.229 37.791 38.000 0.033 0.000 1.064 71 I HN 0.305 nan 8.210 nan 0.000 0.414 72 I N 0.488 121.079 120.570 0.035 0.000 2.163 72 I HA -0.328 3.841 4.170 -0.000 0.000 0.243 72 I C 2.423 178.564 176.117 0.040 0.000 1.085 72 I CA 1.567 62.885 61.300 0.029 0.000 1.347 72 I CB -0.288 37.717 38.000 0.008 0.000 1.044 72 I HN 0.192 nan 8.210 nan 0.000 0.408 73 L N 0.283 121.530 121.223 0.039 0.000 2.127 73 L HA -0.251 4.089 4.340 -0.000 0.000 0.211 73 L C 2.450 179.365 176.870 0.075 0.000 1.089 73 L CA 1.425 56.296 54.840 0.052 0.000 0.757 73 L CB -0.501 41.584 42.059 0.043 0.000 0.899 73 L HN 0.281 nan 8.230 nan 0.000 0.434 74 I N -0.433 120.178 120.570 0.068 0.000 2.315 74 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 74 I C 2.236 178.415 176.117 0.104 0.000 1.117 74 I CA 1.072 62.416 61.300 0.074 0.000 1.404 74 I CB -0.179 37.854 38.000 0.055 0.000 1.071 74 I HN 0.243 nan 8.210 nan 0.000 0.419 75 L N 0.288 121.582 121.223 0.119 0.000 2.456 75 L HA -0.138 4.202 4.340 -0.000 0.000 0.224 75 L C 2.189 179.260 176.870 0.336 0.000 1.148 75 L CA 1.162 56.114 54.840 0.186 0.000 0.825 75 L CB -0.284 41.879 42.059 0.172 0.000 0.937 75 L HN 0.305 nan 8.230 nan 0.000 0.450 76 I N -0.813 119.914 120.570 0.262 0.000 2.899 76 I HA -0.030 4.140 4.170 -0.000 0.000 0.257 76 I C 2.714 179.045 176.117 0.356 0.000 1.115 76 I CA 0.681 62.200 61.300 0.364 0.000 1.451 76 I CB -0.302 37.815 38.000 0.195 0.000 1.251 76 I HN 0.053 nan 8.210 nan 0.000 0.456 77 A N 1.530 124.475 122.820 0.207 0.000 1.948 77 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 77 A C 2.278 179.921 177.584 0.097 0.000 1.177 77 A CA 1.589 53.708 52.037 0.138 0.000 0.636 77 A CB -0.929 18.129 19.000 0.096 0.000 0.815 77 A HN 0.349 nan 8.150 nan 0.000 0.449 78 L N -0.747 120.537 121.223 0.101 0.000 1.948 78 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 78 L C -0.219 176.667 176.870 0.026 0.000 1.074 78 L CA 1.777 56.650 54.840 0.056 0.000 0.753 78 L CB -1.696 40.394 42.059 0.051 0.000 0.888 78 L HN 0.197 nan 8.230 nan 0.000 0.432 79 P HA -0.208 nan 4.420 nan 0.000 0.217 79 P C 1.926 179.072 177.300 -0.258 0.000 1.151 79 P CA 1.810 64.909 63.100 -0.002 0.000 0.849 79 P CB 0.030 31.848 31.700 0.196 0.000 0.787 80 S N -1.048 114.433 115.700 -0.365 0.000 2.348 80 S HA -0.118 4.352 4.470 -0.000 0.000 0.221 80 S C 1.854 176.287 174.600 -0.279 0.000 1.033 80 S CA 1.058 58.859 58.200 -0.666 0.000 1.010 80 S CB -1.062 61.937 63.200 -0.334 0.000 0.891 80 S HN -0.027 nan 8.310 nan 0.000 0.442 81 L N 1.223 122.396 121.223 -0.085 0.000 2.131 81 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 81 L C 2.918 179.852 176.870 0.107 0.000 1.092 81 L CA 1.504 56.375 54.840 0.051 0.000 0.759 81 L CB -0.658 41.473 42.059 0.119 0.000 0.903 81 L HN 0.424 nan 8.230 nan 0.000 0.435 82 R N 1.151 121.657 120.500 0.010 0.000 2.070 82 R HA -0.171 4.169 4.340 -0.000 0.000 0.233 82 R C 2.267 178.571 176.300 0.007 0.000 1.137 82 R CA 1.630 57.740 56.100 0.018 0.000 0.945 82 R CB -0.252 30.034 30.300 -0.023 0.000 0.845 82 R HN 0.279 nan 8.270 nan 0.000 0.430 83 I N 1.298 121.819 120.570 -0.082 0.000 2.454 83 I HA -0.255 3.915 4.170 -0.000 0.000 0.254 83 I C 2.290 178.357 176.117 -0.084 0.000 1.156 83 I CA 0.498 61.740 61.300 -0.096 0.000 1.433 83 I CB -0.197 37.695 38.000 -0.179 0.000 1.082 83 I HN 0.295 nan 8.210 nan 0.000 0.432 84 L N 0.054 121.226 121.223 -0.086 0.000 2.044 84 L HA -0.165 4.175 4.340 -0.000 0.000 0.205 84 L C 2.299 179.067 176.870 -0.170 0.000 1.075 84 L CA 1.905 56.661 54.840 -0.139 0.000 0.747 84 L CB -0.751 41.200 42.059 -0.181 0.000 0.903 84 L HN 0.079 nan 8.230 nan 0.000 0.435 85 Y N -0.963 119.301 120.300 -0.059 0.000 2.314 85 Y HA -0.186 4.364 4.550 -0.000 0.000 0.293 85 Y C 2.626 178.502 175.900 -0.041 0.000 1.129 85 Y CA 1.808 59.882 58.100 -0.043 0.000 1.201 85 Y CB -0.353 38.084 38.460 -0.038 0.000 0.999 85 Y HN 0.244 nan 8.280 nan 0.000 0.541 86 M N -0.648 118.999 119.600 0.079 0.000 2.117 86 M HA -0.277 4.203 4.480 -0.000 0.000 0.262 86 M C 1.873 178.167 176.300 -0.009 0.000 1.065 86 M CA 1.809 57.126 55.300 0.028 0.000 1.114 86 M CB -0.105 32.498 32.600 0.006 0.000 1.361 86 M HN 0.291 nan 8.290 nan 0.000 0.408 87 M N -0.541 119.035 119.600 -0.041 0.000 2.132 87 M HA -0.189 4.291 4.480 -0.000 0.000 0.263 87 M C 1.251 177.519 176.300 -0.054 0.000 1.065 87 M CA 1.573 56.840 55.300 -0.055 0.000 1.122 87 M CB -0.666 31.889 32.600 -0.076 0.000 1.365 87 M HN 0.169 nan 8.290 nan 0.000 0.411 88 D N 1.228 121.586 120.400 -0.071 0.000 2.351 88 D HA -0.101 4.539 4.640 -0.000 0.000 0.216 88 D C 0.210 176.497 176.300 -0.022 0.000 0.968 88 D CA 0.565 54.529 54.000 -0.061 0.000 0.899 88 D CB 0.016 40.756 40.800 -0.100 0.000 0.907 88 D HN 0.475 nan 8.370 nan 0.000 0.514 89 E N 0.806 121.003 120.200 -0.005 0.000 1.865 89 E HA 0.033 4.383 4.350 -0.000 0.000 0.269 89 E C 1.242 177.838 176.600 -0.007 0.000 1.177 89 E CA -0.207 56.195 56.400 0.005 0.000 0.932 89 E CB 0.686 30.396 29.700 0.017 0.000 1.066 89 E HN 0.301 nan 8.360 nan 0.000 0.405 90 I N 2.990 123.554 120.570 -0.011 0.000 2.162 90 I HA -0.190 3.980 4.170 -0.000 0.000 0.238 90 I C -0.347 175.765 176.117 -0.008 0.000 1.076 90 I CA 0.709 62.000 61.300 -0.015 0.000 1.353 90 I CB -0.080 37.908 38.000 -0.019 0.000 1.063 90 I HN 0.491 nan 8.210 nan 0.000 0.408 91 N N 4.151 122.848 118.700 -0.004 0.000 2.537 91 N HA -0.262 4.478 4.740 -0.000 0.000 0.302 91 N C -0.501 175.010 175.510 0.002 0.000 1.368 91 N CA 1.405 54.455 53.050 0.001 0.000 0.666 91 N CB -1.498 36.992 38.487 0.004 0.000 1.006 91 N HN 0.856 nan 8.380 nan 0.000 0.507 92 N N -2.352 116.351 118.700 0.004 0.000 2.614 92 N HA -0.172 4.568 4.740 -0.000 0.000 0.276 92 N C -2.539 172.978 175.510 0.011 0.000 1.119 92 N CA -0.193 52.863 53.050 0.010 0.000 0.742 92 N CB -0.868 37.628 38.487 0.015 0.000 0.900 92 N HN 0.338 nan 8.380 nan 0.000 0.549 93 P HA 0.087 nan 4.420 nan 0.000 0.275 93 P C 0.513 177.831 177.300 0.029 0.000 1.227 93 P CA -0.236 62.869 63.100 0.009 0.000 0.781 93 P CB 1.305 33.001 31.700 -0.007 0.000 0.906 94 S N 1.792 117.519 115.700 0.045 0.000 2.540 94 S HA 0.290 4.760 4.470 -0.000 0.000 0.218 94 S C 0.368 175.036 174.600 0.114 0.000 0.977 94 S CA -0.189 58.060 58.200 0.082 0.000 0.918 94 S CB -0.331 62.922 63.200 0.089 0.000 0.806 94 S HN 0.418 nan 8.310 nan 0.000 0.496 95 L N 0.287 121.555 121.223 0.074 0.000 2.518 95 L HA 0.683 5.023 4.340 -0.000 0.000 0.257 95 L C -1.763 175.117 176.870 0.016 0.000 0.980 95 L CA 0.003 54.896 54.840 0.087 0.000 0.837 95 L CB 2.025 44.156 42.059 0.119 0.000 1.410 95 L HN -0.000 nan 8.230 nan 0.000 0.410 96 T N 2.702 117.254 114.554 -0.002 0.000 3.066 96 T HA 0.606 4.956 4.350 -0.000 0.000 0.318 96 T C -1.190 173.459 174.700 -0.086 0.000 0.979 96 T CA -0.326 61.739 62.100 -0.059 0.000 1.025 96 T CB 1.148 69.975 68.868 -0.068 0.000 1.002 96 T HN 0.369 nan 8.240 nan 0.000 0.453 97 V N 3.874 123.684 119.914 -0.174 0.000 2.547 97 V HA 0.559 4.679 4.120 -0.000 0.000 0.299 97 V C 0.106 176.016 176.094 -0.306 0.000 1.040 97 V CA -0.927 61.179 62.300 -0.323 0.000 0.913 97 V CB 1.984 33.479 31.823 -0.548 0.000 0.992 97 V HN 0.652 nan 8.190 nan 0.000 0.449 98 K N 1.247 121.479 120.400 -0.282 0.000 2.238 98 K HA 0.785 5.105 4.320 -0.000 0.000 0.239 98 K C -0.526 175.868 176.600 -0.344 0.000 0.987 98 K CA -0.532 55.590 56.287 -0.275 0.000 0.857 98 K CB 2.032 34.423 32.500 -0.181 0.000 1.154 98 K HN 0.766 nan 8.250 nan 0.000 0.439 99 T N 0.787 115.094 114.554 -0.411 0.000 2.923 99 T HA 0.585 4.935 4.350 -0.000 0.000 0.311 99 T C -1.716 172.802 174.700 -0.303 0.000 1.183 99 T CA -0.835 60.938 62.100 -0.546 0.000 1.020 99 T CB 0.802 69.094 68.868 -0.960 0.000 1.165 99 T HN 0.349 nan 8.240 nan 0.000 0.482 100 M N 3.363 122.850 119.600 -0.189 0.000 2.183 100 M HA 0.372 4.852 4.480 -0.000 0.000 0.277 100 M C 0.477 176.617 176.300 -0.266 0.000 0.995 100 M CA -0.582 54.612 55.300 -0.176 0.000 0.969 100 M CB 1.301 33.782 32.600 -0.198 0.000 1.659 100 M HN 0.864 nan 8.290 nan 0.000 0.462 101 G N 2.863 111.419 108.800 -0.406 0.000 2.491 101 G HA2 0.442 4.402 3.960 -0.000 0.000 0.242 101 G HA3 0.442 4.402 3.960 -0.000 0.000 0.242 101 G C -0.568 173.568 174.900 -1.274 0.000 1.266 101 G CA -0.009 44.409 45.100 -1.136 0.000 0.844 101 G HN 0.764 nan 8.290 nan 0.000 0.571 102 H N 0.196 118.394 119.070 -1.452 0.000 2.961 102 H HA 0.216 4.772 4.556 -0.000 0.000 0.371 102 H C -0.542 174.105 175.328 -1.135 0.000 1.190 102 H CA -0.636 54.736 56.048 -1.126 0.000 1.138 102 H CB 1.907 30.748 29.762 -1.535 0.000 1.816 102 H HN 0.478 nan 8.280 nan 0.000 0.551 103 Q N 2.115 121.496 119.800 -0.699 0.000 2.442 103 Q HA -0.053 4.287 4.340 -0.000 0.000 0.244 103 Q C -0.562 174.733 176.000 -1.174 0.000 1.302 103 Q CA 0.410 55.497 55.803 -1.193 0.000 0.889 103 Q CB -0.036 27.846 28.738 -1.428 0.000 1.578 103 Q HN 0.461 nan 8.270 nan 0.000 0.526 104 W N 1.922 123.142 121.300 -0.133 0.000 3.079 104 W HA -0.218 4.442 4.660 -0.000 0.000 0.356 104 W C -1.162 175.283 176.519 -0.123 0.000 1.388 104 W CA 0.078 57.383 57.345 -0.067 0.000 0.644 104 W CB -3.182 26.343 29.460 0.109 0.000 2.511 104 W HN 0.681 nan 8.180 nan 0.000 1.141 105 Y N -3.455 116.613 120.300 -0.387 0.000 2.643 105 Y HA 0.549 5.099 4.550 -0.000 0.000 0.347 105 Y C -1.213 174.418 175.900 -0.447 0.000 1.208 105 Y CA -2.714 55.094 58.100 -0.487 0.000 1.245 105 Y CB -0.069 37.731 38.460 -1.101 0.000 1.369 105 Y HN -0.093 nan 8.280 nan 0.000 0.487 106 W N 2.561 123.881 121.300 0.033 0.000 2.516 106 W HA 0.756 5.416 4.660 -0.000 0.000 0.343 106 W C -0.350 176.259 176.519 0.151 0.000 1.094 106 W CA -0.428 56.891 57.345 -0.043 0.000 1.250 106 W CB 2.243 31.700 29.460 -0.005 0.000 1.308 106 W HN 0.752 nan 8.180 nan 0.000 0.588 107 S N 1.463 117.279 115.700 0.193 0.000 2.557 107 S HA 0.654 5.124 4.470 -0.000 0.000 0.291 107 S C -1.489 173.017 174.600 -0.157 0.000 1.116 107 S CA -0.781 57.542 58.200 0.204 0.000 0.992 107 S CB 0.813 64.164 63.200 0.251 0.000 1.028 107 S HN 0.337 nan 8.310 nan 0.000 0.484 108 Y N 1.011 121.190 120.300 -0.202 0.000 2.496 108 Y HA 0.674 5.224 4.550 -0.000 0.000 0.331 108 Y C 0.425 176.147 175.900 -0.296 0.000 1.140 108 Y CA -1.051 56.857 58.100 -0.320 0.000 1.166 108 Y CB 1.498 39.703 38.460 -0.425 0.000 1.249 108 Y HN 0.718 nan 8.280 nan 0.000 0.479 109 E N 1.083 121.247 120.200 -0.060 0.000 2.281 109 E HA 0.307 4.657 4.350 -0.000 0.000 0.266 109 E C -2.020 174.643 176.600 0.104 0.000 0.893 109 E CA -0.723 55.710 56.400 0.055 0.000 0.798 109 E CB 1.443 31.146 29.700 0.006 0.000 1.245 109 E HN 0.427 nan 8.360 nan 0.000 0.410 110 Y N 1.207 121.573 120.300 0.110 0.000 2.402 110 Y HA 0.234 4.784 4.550 -0.000 0.000 0.332 110 Y C 0.927 176.872 175.900 0.076 0.000 0.960 110 Y CA -0.953 57.232 58.100 0.140 0.000 1.228 110 Y CB 1.451 40.091 38.460 0.300 0.000 1.120 110 Y HN 0.449 nan 8.280 nan 0.000 0.491 111 T N -3.105 111.529 114.554 0.134 0.000 3.296 111 T HA 0.116 4.466 4.350 -0.000 0.000 0.285 111 T C 0.711 175.377 174.700 -0.057 0.000 1.014 111 T CA -0.300 61.831 62.100 0.050 0.000 0.920 111 T CB 0.037 68.924 68.868 0.031 0.000 1.143 111 T HN 0.315 nan 8.240 nan 0.000 0.522 112 D N 1.307 121.610 120.400 -0.162 0.000 2.123 112 D HA -0.043 4.597 4.640 -0.000 0.000 0.196 112 D C 0.793 176.704 176.300 -0.649 0.000 0.992 112 D CA 1.656 55.364 54.000 -0.488 0.000 0.833 112 D CB 0.111 40.423 40.800 -0.813 0.000 0.954 112 D HN 0.626 nan 8.370 nan 0.000 0.455 113 Y N -0.780 119.566 120.300 0.077 0.000 2.886 113 Y HA 0.275 4.825 4.550 -0.000 0.000 0.244 113 Y C 1.501 177.420 175.900 0.033 0.000 1.017 113 Y CA -0.515 57.613 58.100 0.045 0.000 1.389 113 Y CB -0.483 37.998 38.460 0.034 0.000 1.477 113 Y HN -0.270 nan 8.280 nan 0.000 0.466 114 E N 0.715 121.032 120.200 0.195 0.000 4.126 114 E HA 0.165 4.515 4.350 -0.000 0.000 0.314 114 E C -0.861 175.784 176.600 0.075 0.000 1.438 114 E CA 0.227 56.688 56.400 0.102 0.000 1.682 114 E CB 0.094 29.833 29.700 0.065 0.000 1.454 114 E HN 0.125 nan 8.360 nan 0.000 0.810 115 D N -0.083 120.354 120.400 0.062 0.000 2.945 115 D HA 0.174 4.814 4.640 -0.000 0.000 0.369 115 D C -1.217 175.135 176.300 0.088 0.000 1.294 115 D CA -0.359 53.682 54.000 0.069 0.000 0.778 115 D CB 0.088 40.918 40.800 0.050 0.000 1.188 115 D HN 0.106 nan 8.370 nan 0.000 0.479 116 L N 1.887 123.178 121.223 0.114 0.000 2.453 116 L HA 0.517 4.857 4.340 -0.000 0.000 0.272 116 L C -0.308 176.712 176.870 0.249 0.000 1.182 116 L CA 0.280 55.210 54.840 0.149 0.000 0.858 116 L CB 0.420 42.530 42.059 0.084 0.000 1.120 116 L HN 0.211 nan 8.230 nan 0.000 0.474 117 S N 4.423 120.290 115.700 0.278 0.000 2.582 117 S HA 0.695 5.165 4.470 -0.000 0.000 0.287 117 S C -0.950 173.831 174.600 0.302 0.000 1.146 117 S CA -0.866 57.459 58.200 0.208 0.000 0.941 117 S CB 0.223 63.503 63.200 0.133 0.000 1.115 117 S HN 0.755 nan 8.310 nan 0.000 0.458 118 F N -0.725 119.415 119.950 0.317 0.000 2.645 118 F HA 0.855 5.382 4.527 -0.000 0.000 0.310 118 F C -0.759 175.256 175.800 0.359 0.000 1.102 118 F CA -1.041 57.131 58.000 0.286 0.000 0.952 118 F CB 0.275 39.446 39.000 0.285 0.000 1.326 118 F HN 0.375 nan 8.300 nan 0.000 0.456 119 D N 0.335 121.046 120.400 0.519 0.000 2.411 119 D HA 0.495 5.135 4.640 -0.000 0.000 0.251 119 D C -0.861 175.861 176.300 0.704 0.000 1.201 119 D CA -0.177 54.118 54.000 0.492 0.000 0.996 119 D CB 1.532 42.504 40.800 0.286 0.000 1.101 119 D HN 0.581 nan 8.370 nan 0.000 0.504 120 S N 0.012 116.132 115.700 0.700 0.000 2.706 120 S HA 0.419 4.889 4.470 -0.000 0.000 0.270 120 S C -1.905 173.061 174.600 0.611 0.000 1.163 120 S CA -0.604 58.013 58.200 0.694 0.000 1.042 120 S CB -0.208 63.485 63.200 0.821 0.000 1.079 120 S HN 0.261 nan 8.310 nan 0.000 0.474 121 Y N 2.351 122.843 120.300 0.320 0.000 2.524 121 Y HA 0.519 5.069 4.550 -0.000 0.000 0.344 121 Y C 0.430 176.477 175.900 0.247 0.000 1.012 121 Y CA -1.081 57.190 58.100 0.285 0.000 1.068 121 Y CB 1.570 40.141 38.460 0.184 0.000 1.249 121 Y HN 0.628 nan 8.280 nan 0.000 0.468 122 M N 3.321 123.180 119.600 0.433 0.000 2.238 122 M HA 0.326 4.806 4.480 -0.000 0.000 0.347 122 M C -1.001 175.453 176.300 0.257 0.000 1.173 122 M CA 0.050 55.543 55.300 0.322 0.000 1.147 122 M CB 0.269 33.064 32.600 0.326 0.000 1.547 122 M HN 0.641 nan 8.290 nan 0.000 0.455 123 I N 7.540 128.227 120.570 0.194 0.000 2.396 123 I HA 0.211 4.381 4.170 -0.000 0.000 0.289 123 I C -1.990 174.189 176.117 0.103 0.000 1.056 123 I CA -1.857 59.523 61.300 0.133 0.000 1.365 123 I CB 0.726 38.794 38.000 0.114 0.000 1.407 123 I HN 0.505 nan 8.210 nan 0.000 0.509 124 P HA -0.078 nan 4.420 nan 0.000 0.261 124 P C 1.069 178.385 177.300 0.025 0.000 1.183 124 P CA 0.215 63.333 63.100 0.031 0.000 0.761 124 P CB 0.542 32.250 31.700 0.013 0.000 0.785 125 T N 0.581 115.144 114.554 0.014 0.000 2.869 125 T HA -0.202 4.148 4.350 -0.000 0.000 0.270 125 T C 1.714 176.420 174.700 0.009 0.000 1.082 125 T CA 2.005 64.115 62.100 0.018 0.000 1.123 125 T CB -0.749 68.128 68.868 0.014 0.000 0.856 125 T HN 0.427 nan 8.240 nan 0.000 0.499 126 S N 2.364 118.063 115.700 -0.001 0.000 2.356 126 S HA -0.152 4.318 4.470 -0.000 0.000 0.223 126 S C 1.712 176.316 174.600 0.006 0.000 1.032 126 S CA 1.212 59.410 58.200 -0.002 0.000 1.005 126 S CB -0.609 62.586 63.200 -0.008 0.000 0.867 126 S HN 0.919 nan 8.310 nan 0.000 0.449 127 E N 1.410 121.617 120.200 0.011 0.000 2.335 127 E HA 0.324 4.674 4.350 -0.000 0.000 0.191 127 E C -0.386 176.228 176.600 0.024 0.000 1.077 127 E CA -0.375 56.034 56.400 0.015 0.000 1.010 127 E CB -0.377 29.331 29.700 0.013 0.000 1.141 127 E HN 0.477 nan 8.360 nan 0.000 0.452 128 L N 1.488 122.727 121.223 0.027 0.000 2.395 128 L HA 0.254 4.594 4.340 -0.000 0.000 0.269 128 L C 0.410 177.295 176.870 0.025 0.000 1.133 128 L CA -0.456 54.404 54.840 0.034 0.000 0.812 128 L CB 0.754 42.834 42.059 0.036 0.000 1.125 128 L HN -0.036 nan 8.230 nan 0.000 0.452 129 K N 2.920 123.336 120.400 0.026 0.000 2.143 129 K HA 0.340 4.660 4.320 -0.000 0.000 0.272 129 K C -2.328 174.283 176.600 0.017 0.000 1.001 129 K CA -1.736 54.562 56.287 0.019 0.000 0.915 129 K CB 0.574 33.086 32.500 0.019 0.000 1.047 129 K HN 0.237 nan 8.250 nan 0.000 0.458 130 P HA -0.170 nan 4.420 nan 0.000 0.261 130 P C 0.573 177.879 177.300 0.009 0.000 1.158 130 P CA 1.436 64.541 63.100 0.009 0.000 0.758 130 P CB 0.347 32.051 31.700 0.006 0.000 0.763 131 G N 1.874 110.678 108.800 0.007 0.000 2.213 131 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.236 131 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.236 131 G C 0.004 174.909 174.900 0.007 0.000 0.991 131 G CA -0.406 44.696 45.100 0.004 0.000 0.629 131 G HN 0.555 nan 8.290 nan 0.000 0.517 132 E N 0.607 120.818 120.200 0.018 0.000 2.313 132 E HA 0.469 4.819 4.350 -0.000 0.000 0.276 132 E C 0.532 177.144 176.600 0.020 0.000 1.031 132 E CA -0.588 55.833 56.400 0.034 0.000 0.857 132 E CB 1.051 30.782 29.700 0.052 0.000 1.040 132 E HN 0.344 nan 8.360 nan 0.000 0.408 133 L N 4.027 125.254 121.223 0.007 0.000 2.433 133 L HA 0.097 4.437 4.340 -0.000 0.000 0.275 133 L C 1.956 178.838 176.870 0.021 0.000 1.128 133 L CA 0.033 54.853 54.840 -0.033 0.000 0.875 133 L CB 0.020 41.979 42.059 -0.166 0.000 1.171 133 L HN 0.631 nan 8.230 nan 0.000 0.463 134 R N 3.526 124.038 120.500 0.020 0.000 2.191 134 R HA -0.207 4.133 4.340 -0.000 0.000 0.248 134 R C 1.204 177.555 176.300 0.085 0.000 1.127 134 R CA 2.054 58.181 56.100 0.046 0.000 0.943 134 R CB -0.078 30.243 30.300 0.035 0.000 0.891 134 R HN 0.659 nan 8.270 nan 0.000 0.439 135 L N 0.100 121.381 121.223 0.097 0.000 3.014 135 L HA 0.185 4.525 4.340 -0.000 0.000 0.263 135 L C 1.019 177.992 176.870 0.171 0.000 1.207 135 L CA -0.321 54.617 54.840 0.163 0.000 1.017 135 L CB 0.701 42.877 42.059 0.195 0.000 1.360 135 L HN 0.212 nan 8.230 nan 0.000 0.560 136 L N -1.220 120.096 121.223 0.154 0.000 2.575 136 L HA 0.199 4.539 4.340 -0.000 0.000 0.228 136 L C 0.660 177.754 176.870 0.373 0.000 1.075 136 L CA 0.056 55.043 54.840 0.245 0.000 0.867 136 L CB 0.443 42.570 42.059 0.114 0.000 1.097 136 L HN 0.144 nan 8.230 nan 0.000 0.485 137 E N 1.219 121.593 120.200 0.290 0.000 2.316 137 E HA 0.201 4.551 4.350 -0.000 0.000 0.275 137 E C -0.641 176.086 176.600 0.212 0.000 1.029 137 E CA 0.075 56.635 56.400 0.267 0.000 0.871 137 E CB 2.562 32.381 29.700 0.197 0.000 1.022 137 E HN -0.194 nan 8.360 nan 0.000 0.418 138 V N 2.753 122.771 119.914 0.173 0.000 2.769 138 V HA 0.033 4.153 4.120 -0.000 0.000 0.312 138 V C 0.663 176.850 176.094 0.155 0.000 1.058 138 V CA -0.486 61.931 62.300 0.196 0.000 0.952 138 V CB 1.881 33.826 31.823 0.203 0.000 1.019 138 V HN 0.684 nan 8.190 nan 0.000 0.445 139 D N 2.966 123.478 120.400 0.186 0.000 2.097 139 D HA -0.095 4.545 4.640 -0.000 0.000 0.197 139 D C 0.347 176.708 176.300 0.101 0.000 0.984 139 D CA 1.171 55.248 54.000 0.130 0.000 0.826 139 D CB -0.252 40.624 40.800 0.127 0.000 0.973 139 D HN 0.487 nan 8.370 nan 0.000 0.460 140 N N 1.079 119.871 118.700 0.153 0.000 2.558 140 N HA 0.233 4.973 4.740 -0.000 0.000 0.242 140 N C -0.403 175.163 175.510 0.093 0.000 0.979 140 N CA -0.368 52.736 53.050 0.089 0.000 0.931 140 N CB 1.635 40.197 38.487 0.125 0.000 1.122 140 N HN 0.117 nan 8.380 nan 0.000 0.508 141 R N 0.038 120.516 120.500 -0.036 0.000 2.774 141 R HA 0.180 4.520 4.340 -0.000 0.000 0.269 141 R C 0.419 176.644 176.300 -0.125 0.000 1.068 141 R CA -0.363 55.674 56.100 -0.106 0.000 1.180 141 R CB 0.808 30.997 30.300 -0.184 0.000 1.077 141 R HN 0.268 nan 8.270 nan 0.000 0.513 142 V N 2.378 122.182 119.914 -0.183 0.000 2.320 142 V HA 0.248 4.368 4.120 -0.000 0.000 0.265 142 V C -0.254 175.736 176.094 -0.173 0.000 1.048 142 V CA -0.585 61.633 62.300 -0.137 0.000 0.865 142 V CB 1.077 32.627 31.823 -0.455 0.000 1.043 142 V HN 0.385 nan 8.190 nan 0.000 0.474 143 V N 7.962 127.630 119.914 -0.410 0.000 2.614 143 V HA 0.477 4.597 4.120 -0.000 0.000 0.291 143 V C 0.282 176.262 176.094 -0.191 0.000 1.049 143 V CA 0.009 61.988 62.300 -0.535 0.000 1.038 143 V CB 0.992 32.019 31.823 -1.327 0.000 0.980 143 V HN 0.850 nan 8.190 nan 0.000 0.481 144 L N 5.867 126.972 121.223 -0.198 0.000 2.465 144 L HA 0.509 4.849 4.340 -0.000 0.000 0.257 144 L C -2.711 173.987 176.870 -0.287 0.000 0.988 144 L CA -1.781 52.854 54.840 -0.341 0.000 0.827 144 L CB 3.189 45.147 42.059 -0.168 0.000 1.397 144 L HN 0.376 nan 8.230 nan 0.000 0.410 145 P HA 0.136 nan 4.420 nan 0.000 0.280 145 P C -0.554 176.717 177.300 -0.049 0.000 1.300 145 P CA -0.412 62.617 63.100 -0.118 0.000 0.785 145 P CB 0.714 32.362 31.700 -0.086 0.000 0.874 146 M N 0.918 120.518 119.600 0.001 0.000 2.198 146 M HA 0.093 4.573 4.480 -0.000 0.000 0.292 146 M C 0.575 176.883 176.300 0.014 0.000 1.150 146 M CA 0.453 55.758 55.300 0.010 0.000 1.168 146 M CB -0.409 32.209 32.600 0.029 0.000 1.388 146 M HN 0.260 nan 8.290 nan 0.000 0.447 147 E N -0.622 119.582 120.200 0.007 0.000 2.883 147 E HA -0.187 4.163 4.350 -0.000 0.000 0.271 147 E C -1.245 175.361 176.600 0.010 0.000 1.049 147 E CA 1.246 57.652 56.400 0.010 0.000 0.817 147 E CB -0.711 29.003 29.700 0.023 0.000 1.407 147 E HN 0.652 nan 8.360 nan 0.000 0.434 148 M N -0.512 119.089 119.600 0.001 0.000 2.464 148 M HA 0.248 4.728 4.480 -0.000 0.000 0.308 148 M C -0.424 175.872 176.300 -0.008 0.000 1.127 148 M CA -0.596 54.707 55.300 0.004 0.000 0.913 148 M CB 2.075 34.681 32.600 0.010 0.000 1.689 148 M HN -0.197 nan 8.290 nan 0.000 0.445 149 T N 4.399 118.953 114.554 0.000 0.000 2.743 149 T HA 0.414 4.764 4.350 -0.000 0.000 0.290 149 T C -0.023 174.671 174.700 -0.010 0.000 0.908 149 T CA 0.082 62.178 62.100 -0.007 0.000 1.092 149 T CB -0.643 68.224 68.868 -0.002 0.000 0.882 149 T HN 0.356 nan 8.240 nan 0.000 0.531 150 I N 2.902 123.458 120.570 -0.025 0.000 2.577 150 I HA 0.483 4.653 4.170 -0.000 0.000 0.305 150 I C 0.655 176.744 176.117 -0.046 0.000 0.986 150 I CA -1.033 60.245 61.300 -0.037 0.000 1.189 150 I CB 1.441 39.407 38.000 -0.056 0.000 1.355 150 I HN 0.332 nan 8.210 nan 0.000 0.476 151 R N 6.222 126.685 120.500 -0.060 0.000 2.337 151 R HA 0.465 4.805 4.340 -0.000 0.000 0.319 151 R C -1.222 175.002 176.300 -0.127 0.000 0.954 151 R CA -0.676 55.378 56.100 -0.076 0.000 0.840 151 R CB 0.941 31.204 30.300 -0.062 0.000 1.164 151 R HN 0.543 nan 8.270 nan 0.000 0.472 152 M N 5.241 124.745 119.600 -0.160 0.000 2.314 152 M HA 0.361 4.841 4.480 -0.000 0.000 0.342 152 M C -0.548 175.605 176.300 -0.244 0.000 1.171 152 M CA -0.650 54.485 55.300 -0.275 0.000 1.098 152 M CB 1.424 33.788 32.600 -0.392 0.000 1.559 152 M HN 0.550 nan 8.290 nan 0.000 0.459 153 L N 3.218 124.271 121.223 -0.284 0.000 2.415 153 L HA 0.456 4.796 4.340 -0.000 0.000 0.268 153 L C -0.792 175.925 176.870 -0.255 0.000 0.984 153 L CA -0.791 53.921 54.840 -0.213 0.000 0.853 153 L CB 1.691 43.653 42.059 -0.161 0.000 1.215 153 L HN 0.347 nan 8.230 nan 0.000 0.419 154 V N 1.920 121.703 119.914 -0.217 0.000 2.465 154 V HA 0.589 4.709 4.120 -0.000 0.000 0.279 154 V C 0.279 176.316 176.094 -0.096 0.000 1.045 154 V CA -0.002 62.187 62.300 -0.185 0.000 0.938 154 V CB 1.476 33.237 31.823 -0.104 0.000 0.986 154 V HN 0.830 nan 8.190 nan 0.000 0.467 155 S N 2.696 118.345 115.700 -0.084 0.000 2.752 155 S HA 0.813 5.283 4.470 -0.000 0.000 0.284 155 S C -0.856 173.691 174.600 -0.088 0.000 1.189 155 S CA -0.028 58.127 58.200 -0.076 0.000 0.835 155 S CB 2.120 65.259 63.200 -0.101 0.000 1.192 155 S HN 1.040 nan 8.310 nan 0.000 0.506 156 S N -0.333 115.286 115.700 -0.136 0.000 2.579 156 S HA 0.536 5.006 4.470 -0.000 0.000 0.272 156 S C -0.935 173.498 174.600 -0.279 0.000 1.141 156 S CA -0.461 57.603 58.200 -0.227 0.000 0.843 156 S CB 1.731 64.871 63.200 -0.100 0.000 1.122 156 S HN 0.709 nan 8.310 nan 0.000 0.468 157 E N 0.932 120.867 120.200 -0.441 0.000 2.501 157 E HA 0.156 4.506 4.350 -0.000 0.000 0.200 157 E C -0.406 176.051 176.600 -0.239 0.000 1.016 157 E CA 0.102 56.301 56.400 -0.335 0.000 0.921 157 E CB 0.443 29.899 29.700 -0.408 0.000 1.034 157 E HN 0.739 nan 8.360 nan 0.000 0.468 158 D N -0.877 119.391 120.400 -0.221 0.000 2.425 158 D HA -0.030 4.610 4.640 -0.000 0.000 0.104 158 D C 0.957 177.170 176.300 -0.145 0.000 1.395 158 D CA 0.073 53.975 54.000 -0.165 0.000 1.447 158 D CB -0.285 40.405 40.800 -0.184 0.000 2.239 158 D HN -0.051 nan 8.370 nan 0.000 0.193 159 V N -0.536 119.277 119.914 -0.167 0.000 3.700 159 V HA 0.577 4.697 4.120 -0.000 0.000 0.277 159 V C 0.548 176.487 176.094 -0.258 0.000 1.067 159 V CA -1.004 61.173 62.300 -0.205 0.000 0.897 159 V CB -0.042 31.637 31.823 -0.240 0.000 1.231 159 V HN 0.289 nan 8.190 nan 0.000 0.425 160 L N 1.010 122.041 121.223 -0.321 0.000 2.325 160 L HA 0.601 4.941 4.340 -0.000 0.000 0.279 160 L C 0.097 176.651 176.870 -0.527 0.000 1.054 160 L CA -0.247 54.426 54.840 -0.280 0.000 0.804 160 L CB 0.840 42.794 42.059 -0.175 0.000 1.200 160 L HN 0.732 nan 8.230 nan 0.000 0.436 161 H N 0.496 119.525 119.070 -0.068 0.000 2.960 161 H HA 0.496 5.052 4.556 -0.000 0.000 0.303 161 H C -1.204 174.230 175.328 0.176 0.000 1.412 161 H CA -0.755 55.287 56.048 -0.010 0.000 1.227 161 H CB 2.316 31.919 29.762 -0.266 0.000 1.912 161 H HN 0.406 nan 8.280 nan 0.000 0.583 162 S N 0.298 116.304 115.700 0.511 0.000 2.689 162 S HA 0.152 4.622 4.470 -0.000 0.000 0.274 162 S C -1.824 173.100 174.600 0.541 0.000 1.176 162 S CA -0.638 57.818 58.200 0.426 0.000 1.014 162 S CB 0.448 63.787 63.200 0.232 0.000 1.071 162 S HN 0.471 nan 8.310 nan 0.000 0.478 163 W N 5.777 127.189 121.300 0.187 0.000 2.437 163 W HA 0.632 5.292 4.660 0.000 0.000 0.312 163 W C -0.121 176.328 176.519 -0.117 0.000 1.242 163 W CA 0.018 57.234 57.345 -0.215 0.000 1.340 163 W CB 0.451 29.660 29.460 -0.419 0.000 1.327 163 W HN 0.790 nan 8.180 nan 0.000 0.476 164 A N 4.285 126.847 122.820 -0.430 0.000 2.401 164 A HA 0.837 5.157 4.320 -0.000 0.000 0.310 164 A C -1.635 175.620 177.584 -0.548 0.000 1.075 164 A CA -0.755 51.070 52.037 -0.353 0.000 0.746 164 A CB 1.861 20.786 19.000 -0.125 0.000 1.277 164 A HN 0.460 nan 8.150 nan 0.000 0.425 165 V N 3.283 122.961 119.914 -0.393 0.000 2.881 165 V HA 0.190 4.310 4.120 -0.000 0.000 0.254 165 V C -2.160 173.833 176.094 -0.168 0.000 0.880 165 V CA -0.693 61.413 62.300 -0.322 0.000 0.926 165 V CB 0.993 32.553 31.823 -0.438 0.000 1.033 165 V HN 0.717 nan 8.190 nan 0.000 0.501 166 P HA -0.243 nan 4.420 nan 0.000 0.216 166 P C 1.870 179.124 177.300 -0.077 0.000 1.167 166 P CA 2.532 65.595 63.100 -0.063 0.000 0.933 166 P CB 0.129 31.826 31.700 -0.006 0.000 0.793 167 S N -0.533 115.143 115.700 -0.041 0.000 2.400 167 S HA -0.201 4.269 4.470 -0.000 0.000 0.234 167 S C 1.862 176.363 174.600 -0.165 0.000 1.049 167 S CA 1.491 59.650 58.200 -0.067 0.000 1.039 167 S CB -1.451 61.745 63.200 -0.007 0.000 0.856 167 S HN 0.143 nan 8.310 nan 0.000 0.465 168 L N 0.504 121.618 121.223 -0.181 0.000 2.375 168 L HA 0.241 4.581 4.340 -0.000 0.000 0.215 168 L C 1.677 178.462 176.870 -0.141 0.000 1.108 168 L CA 0.461 55.191 54.840 -0.183 0.000 0.830 168 L CB -0.793 41.166 42.059 -0.166 0.000 0.959 168 L HN 0.575 nan 8.230 nan 0.000 0.457 169 G N 1.274 109.991 108.800 -0.138 0.000 2.203 169 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.231 169 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.231 169 G C -0.256 174.588 174.900 -0.095 0.000 1.058 169 G CA -0.200 44.817 45.100 -0.138 0.000 0.781 169 G HN 0.219 nan 8.290 nan 0.000 0.496 170 L N -1.094 120.082 121.223 -0.079 0.000 2.354 170 L HA 0.965 5.305 4.340 -0.000 0.000 0.269 170 L C -0.042 176.811 176.870 -0.028 0.000 1.005 170 L CA -1.303 53.522 54.840 -0.025 0.000 0.819 170 L CB 2.459 44.544 42.059 0.044 0.000 1.311 170 L HN 0.143 nan 8.230 nan 0.000 0.423 171 K N 0.749 121.165 120.400 0.026 0.000 2.582 171 K HA 0.561 4.881 4.320 -0.000 0.000 0.259 171 K C -1.707 174.942 176.600 0.080 0.000 0.973 171 K CA -0.131 56.183 56.287 0.045 0.000 0.880 171 K CB 1.994 34.506 32.500 0.020 0.000 1.310 171 K HN 0.615 nan 8.250 nan 0.000 0.443 172 T N 3.441 118.077 114.554 0.136 0.000 3.143 172 T HA 0.238 4.588 4.350 -0.000 0.000 0.312 172 T C -1.369 173.421 174.700 0.150 0.000 0.986 172 T CA -0.755 61.413 62.100 0.114 0.000 1.024 172 T CB 0.971 69.900 68.868 0.101 0.000 1.030 172 T HN 0.557 nan 8.240 nan 0.000 0.448 173 D N 2.413 122.878 120.400 0.108 0.000 2.419 173 D HA 0.395 5.035 4.640 -0.000 0.000 0.236 173 D C 0.186 176.563 176.300 0.128 0.000 1.165 173 D CA 0.170 54.243 54.000 0.122 0.000 0.882 173 D CB 0.525 41.360 40.800 0.058 0.000 1.201 173 D HN 0.661 nan 8.370 nan 0.000 0.443 174 A N 2.169 125.088 122.820 0.166 0.000 2.273 174 A HA 0.537 4.857 4.320 -0.000 0.000 0.320 174 A C -0.342 177.264 177.584 0.037 0.000 1.358 174 A CA -0.577 51.541 52.037 0.135 0.000 0.910 174 A CB -0.123 19.036 19.000 0.265 0.000 1.159 174 A HN 0.470 nan 8.150 nan 0.000 0.526 175 I N 4.444 125.011 120.570 -0.005 0.000 2.406 175 I HA 0.341 4.511 4.170 -0.000 0.000 0.290 175 I C -2.201 173.884 176.117 -0.055 0.000 0.999 175 I CA -2.453 58.826 61.300 -0.036 0.000 1.124 175 I CB 2.346 40.327 38.000 -0.032 0.000 1.289 175 I HN 0.402 nan 8.210 nan 0.000 0.441 176 P HA 0.012 nan 4.420 nan 0.000 0.262 176 P C 0.836 178.097 177.300 -0.065 0.000 1.182 176 P CA 0.678 63.730 63.100 -0.080 0.000 0.761 176 P CB 0.632 32.280 31.700 -0.087 0.000 0.795 177 G N 1.888 110.649 108.800 -0.065 0.000 2.148 177 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.254 177 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.254 177 G C 0.195 175.066 174.900 -0.048 0.000 0.981 177 G CA 0.027 45.095 45.100 -0.053 0.000 0.670 177 G HN 0.779 nan 8.290 nan 0.000 0.528 178 R N -0.634 119.835 120.500 -0.052 0.000 2.744 178 R HA 0.733 5.073 4.340 -0.000 0.000 0.279 178 R C -1.019 175.249 176.300 -0.053 0.000 0.977 178 R CA -1.032 55.040 56.100 -0.047 0.000 0.906 178 R CB 0.968 31.244 30.300 -0.040 0.000 1.197 178 R HN 0.128 nan 8.270 nan 0.000 0.463 179 L N 4.054 125.246 121.223 -0.052 0.000 2.353 179 L HA 0.396 4.736 4.340 -0.000 0.000 0.270 179 L C -0.798 176.037 176.870 -0.058 0.000 1.003 179 L CA -0.863 53.939 54.840 -0.063 0.000 0.862 179 L CB 1.500 43.520 42.059 -0.064 0.000 1.221 179 L HN 0.532 nan 8.230 nan 0.000 0.430 180 N N 3.010 121.675 118.700 -0.058 0.000 2.479 180 N HA 0.230 4.970 4.740 -0.000 0.000 0.285 180 N C -0.550 174.919 175.510 -0.068 0.000 1.075 180 N CA -0.219 52.801 53.050 -0.050 0.000 0.967 180 N CB 2.070 40.539 38.487 -0.029 0.000 1.137 180 N HN 0.537 nan 8.380 nan 0.000 0.472 181 Q N 0.460 120.224 119.800 -0.060 0.000 2.226 181 Q HA 0.592 4.932 4.340 -0.000 0.000 0.256 181 Q C -1.027 174.939 176.000 -0.058 0.000 0.962 181 Q CA -0.519 55.242 55.803 -0.070 0.000 0.887 181 Q CB 1.320 30.022 28.738 -0.059 0.000 1.282 181 Q HN 0.524 nan 8.270 nan 0.000 0.449 182 T N 1.114 115.629 114.554 -0.065 0.000 3.012 182 T HA 0.342 4.692 4.350 -0.000 0.000 0.330 182 T C -1.442 173.233 174.700 -0.042 0.000 1.321 182 T CA -0.471 61.605 62.100 -0.039 0.000 1.067 182 T CB 1.788 70.654 68.868 -0.004 0.000 1.235 182 T HN 0.575 nan 8.240 nan 0.000 0.479 183 T N 4.336 118.873 114.554 -0.028 0.000 2.749 183 T HA 0.590 4.940 4.350 -0.000 0.000 0.287 183 T C -0.321 174.370 174.700 -0.015 0.000 0.970 183 T CA -0.353 61.730 62.100 -0.028 0.000 0.980 183 T CB 0.549 69.401 68.868 -0.027 0.000 0.924 183 T HN 0.540 nan 8.240 nan 0.000 0.456 184 L N 4.300 125.514 121.223 -0.015 0.000 2.331 184 L HA 0.780 5.120 4.340 -0.000 0.000 0.275 184 L C -0.527 176.328 176.870 -0.025 0.000 1.022 184 L CA -0.634 54.204 54.840 -0.004 0.000 0.812 184 L CB 1.342 43.414 42.059 0.022 0.000 1.257 184 L HN 0.500 nan 8.230 nan 0.000 0.435 185 M N 4.766 124.342 119.600 -0.039 0.000 2.516 185 M HA 0.132 4.612 4.480 -0.000 0.000 0.168 185 M C -1.325 174.937 176.300 -0.064 0.000 0.973 185 M CA -0.032 55.242 55.300 -0.043 0.000 0.887 185 M CB 1.044 33.624 32.600 -0.033 0.000 3.022 185 M HN 0.626 nan 8.290 nan 0.000 0.377 186 S N 1.501 117.158 115.700 -0.072 0.000 2.601 186 S HA 0.626 5.096 4.470 -0.000 0.000 0.271 186 S C 0.771 175.335 174.600 -0.059 0.000 1.305 186 S CA 0.272 58.409 58.200 -0.105 0.000 1.022 186 S CB 0.815 63.942 63.200 -0.123 0.000 0.940 186 S HN 0.693 nan 8.310 nan 0.000 0.525 187 S N 3.099 118.763 115.700 -0.060 0.000 2.741 187 S HA 0.498 4.968 4.470 -0.000 0.000 0.247 187 S C -0.011 174.588 174.600 -0.000 0.000 1.050 187 S CA -0.745 57.441 58.200 -0.023 0.000 1.025 187 S CB -0.137 63.050 63.200 -0.022 0.000 0.897 187 S HN 0.717 nan 8.310 nan 0.000 0.508 188 R N 1.637 122.147 120.500 0.016 0.000 2.633 188 R HA 0.408 4.748 4.340 -0.000 0.000 0.255 188 R C -3.304 173.079 176.300 0.139 0.000 1.106 188 R CA -1.049 55.092 56.100 0.067 0.000 0.959 188 R CB 2.006 32.354 30.300 0.080 0.000 1.259 188 R HN 0.106 nan 8.270 nan 0.000 0.453 189 P HA 0.533 nan 4.420 nan 0.000 0.279 189 P C -0.544 176.805 177.300 0.081 0.000 1.252 189 P CA -0.001 63.152 63.100 0.088 0.000 0.811 189 P CB 1.856 33.560 31.700 0.006 0.000 1.035 190 G N 0.336 109.115 108.800 -0.035 0.000 2.352 190 G HA2 0.254 4.214 3.960 -0.000 0.000 0.283 190 G HA3 0.254 4.214 3.960 -0.000 0.000 0.283 190 G C -2.038 172.542 174.900 -0.534 0.000 1.308 190 G CA -0.828 44.094 45.100 -0.297 0.000 0.892 190 G HN 0.462 nan 8.290 nan 0.000 0.504 191 L N 0.185 120.992 121.223 -0.693 0.000 2.313 191 L HA 0.640 4.980 4.340 -0.000 0.000 0.283 191 L C -1.236 175.148 176.870 -0.810 0.000 1.013 191 L CA -0.810 53.692 54.840 -0.563 0.000 0.816 191 L CB 1.665 43.580 42.059 -0.239 0.000 1.236 191 L HN 0.512 nan 8.230 nan 0.000 0.419 192 Y N 2.044 122.276 120.300 -0.113 0.000 2.326 192 Y HA 0.475 5.025 4.550 -0.000 0.000 0.329 192 Y C -0.520 175.321 175.900 -0.099 0.000 0.973 192 Y CA -0.864 57.231 58.100 -0.007 0.000 1.162 192 Y CB 1.288 39.720 38.460 -0.046 0.000 1.147 192 Y HN 0.291 nan 8.280 nan 0.000 0.456 193 Y N 1.168 121.496 120.300 0.047 0.000 2.376 193 Y HA 0.794 5.344 4.550 -0.000 0.000 0.325 193 Y C 0.761 176.621 175.900 -0.066 0.000 1.199 193 Y CA -1.165 56.925 58.100 -0.017 0.000 1.206 193 Y CB 1.793 40.248 38.460 -0.007 0.000 1.229 193 Y HN 0.687 nan 8.280 nan 0.000 0.480 194 G N 0.745 109.560 108.800 0.024 0.000 2.682 194 G HA2 0.690 4.650 3.960 -0.000 0.000 0.290 194 G HA3 0.690 4.650 3.960 -0.000 0.000 0.290 194 G C -1.821 173.043 174.900 -0.060 0.000 1.425 194 G CA -0.983 44.055 45.100 -0.103 0.000 0.807 194 G HN 0.496 nan 8.290 nan 0.000 0.482 195 Q N -1.304 118.461 119.800 -0.059 0.000 2.501 195 Q HA 0.440 4.780 4.340 -0.000 0.000 0.288 195 Q C -0.823 175.242 176.000 0.109 0.000 1.051 195 Q CA -0.799 55.027 55.803 0.038 0.000 0.788 195 Q CB 2.838 31.584 28.738 0.014 0.000 1.469 195 Q HN 0.739 nan 8.270 nan 0.000 0.416 196 C N 1.175 120.636 119.300 0.269 0.000 2.648 196 C HA 0.201 4.661 4.460 -0.000 0.000 0.406 196 C C 0.347 175.557 174.990 0.367 0.000 1.406 196 C CA 0.129 59.421 59.018 0.457 0.000 1.610 196 C CB -1.104 26.965 27.740 0.548 0.000 2.451 196 C HN 0.689 nan 8.230 nan 0.000 0.608 197 S N 4.181 120.080 115.700 0.330 0.000 2.560 197 S HA 0.342 4.812 4.470 -0.000 0.000 0.227 197 S C -0.490 174.234 174.600 0.206 0.000 1.280 197 S CA -0.017 58.337 58.200 0.257 0.000 1.260 197 S CB -0.473 62.810 63.200 0.137 0.000 1.002 197 S HN 0.875 nan 8.310 nan 0.000 0.509 198 E N 1.302 121.616 120.200 0.190 0.000 2.506 198 E HA 0.242 4.592 4.350 -0.000 0.000 0.308 198 E C -0.950 175.297 176.600 -0.589 0.000 0.931 198 E CA -0.359 55.972 56.400 -0.115 0.000 0.800 198 E CB 0.761 30.428 29.700 -0.055 0.000 1.292 198 E HN 0.339 nan 8.360 nan 0.000 0.401 199 I N 4.545 124.658 120.570 -0.762 0.000 2.741 199 I HA -0.007 4.163 4.170 -0.000 0.000 0.288 199 I C 0.558 176.399 176.117 -0.460 0.000 1.192 199 I CA 0.581 61.337 61.300 -0.908 0.000 1.426 199 I CB 0.150 37.909 38.000 -0.401 0.000 1.367 199 I HN 0.821 nan 8.210 nan 0.000 0.563 200 C N 4.969 124.108 119.300 -0.269 0.000 3.359 200 C HA 0.812 5.272 4.460 -0.000 0.000 0.258 200 C C 0.536 175.691 174.990 0.275 0.000 1.840 200 C CA 0.005 58.969 59.018 -0.090 0.000 1.746 200 C CB -1.198 26.384 27.740 -0.263 0.000 3.306 200 C HN 1.273 nan 8.230 nan 0.000 0.485 201 G N 1.350 110.287 108.800 0.227 0.000 2.409 201 G HA2 0.046 4.006 3.960 -0.000 0.000 0.421 201 G HA3 0.046 4.006 3.960 -0.000 0.000 0.421 201 G C 0.530 175.480 174.900 0.084 0.000 1.259 201 G CA -0.023 45.268 45.100 0.319 0.000 1.011 201 G HN 0.485 nan 8.290 nan 0.000 0.497 202 S N 0.125 115.735 115.700 -0.150 0.000 2.378 202 S HA -0.205 4.265 4.470 -0.000 0.000 0.229 202 S C 1.437 175.742 174.600 -0.492 0.000 1.052 202 S CA 2.305 60.275 58.200 -0.384 0.000 1.084 202 S CB -0.342 62.566 63.200 -0.487 0.000 0.950 202 S HN 0.660 nan 8.310 nan 0.000 0.440 203 N N 0.251 118.268 118.700 -1.139 0.000 2.546 203 N HA 0.183 4.923 4.740 -0.000 0.000 0.286 203 N C 0.712 176.043 175.510 -0.298 0.000 1.259 203 N CA -0.092 52.622 53.050 -0.559 0.000 0.939 203 N CB 0.357 38.612 38.487 -0.387 0.000 1.243 203 N HN 0.335 nan 8.380 nan 0.000 0.511 204 H N 0.463 119.391 119.070 -0.236 0.000 2.422 204 H HA -0.033 4.523 4.556 -0.000 0.000 0.298 204 H C 1.151 176.381 175.328 -0.164 0.000 1.098 204 H CA 1.616 57.648 56.048 -0.026 0.000 1.315 204 H CB 0.154 29.902 29.762 -0.022 0.000 1.382 204 H HN 0.129 nan 8.280 nan 0.000 0.523 205 S N -0.685 114.607 115.700 -0.680 0.000 2.562 205 S HA 0.045 4.515 4.470 -0.000 0.000 0.221 205 S C -0.115 173.770 174.600 -1.192 0.000 0.975 205 S CA 0.078 57.627 58.200 -1.086 0.000 0.918 205 S CB 0.005 62.411 63.200 -1.324 0.000 0.772 205 S HN 0.316 nan 8.310 nan 0.000 0.531 206 F N 2.214 122.161 119.950 -0.005 0.000 2.597 206 F HA 0.505 5.032 4.527 -0.000 0.000 0.336 206 F C 0.142 176.043 175.800 0.169 0.000 1.432 206 F CA -1.058 56.984 58.000 0.070 0.000 1.120 206 F CB -0.146 38.875 39.000 0.035 0.000 1.253 206 F HN 0.073 nan 8.300 nan 0.000 0.546 207 M N 0.350 120.120 119.600 0.285 0.000 3.818 207 M HA 0.387 4.867 4.480 -0.000 0.000 0.444 207 M C -3.334 173.248 176.300 0.470 0.000 1.948 207 M CA -1.277 54.237 55.300 0.356 0.000 0.529 207 M CB 1.057 33.813 32.600 0.261 0.000 1.861 207 M HN -0.213 nan 8.290 nan 0.000 0.502 208 P HA 0.445 nan 4.420 nan 0.000 0.275 208 P C -0.707 176.745 177.300 0.253 0.000 1.270 208 P CA -0.008 63.261 63.100 0.282 0.000 0.791 208 P CB 1.409 33.252 31.700 0.238 0.000 1.089 209 I N -0.613 119.985 120.570 0.047 0.000 2.478 209 I HA 0.282 4.452 4.170 -0.000 0.000 0.287 209 I C -0.659 175.374 176.117 -0.141 0.000 1.042 209 I CA -0.927 60.314 61.300 -0.098 0.000 1.067 209 I CB 2.288 39.981 38.000 -0.510 0.000 1.233 209 I HN -0.036 nan 8.210 nan 0.000 0.431 210 V N 6.886 126.711 119.914 -0.147 0.000 2.483 210 V HA 0.442 4.562 4.120 -0.000 0.000 0.297 210 V C -0.521 175.422 176.094 -0.252 0.000 1.027 210 V CA -0.592 61.498 62.300 -0.350 0.000 0.855 210 V CB 1.917 33.451 31.823 -0.481 0.000 0.995 210 V HN 0.370 nan 8.190 nan 0.000 0.424 211 L N 4.029 125.118 121.223 -0.224 0.000 2.282 211 L HA 0.525 4.865 4.340 -0.000 0.000 0.288 211 L C 0.153 176.939 176.870 -0.139 0.000 1.033 211 L CA 0.193 54.972 54.840 -0.100 0.000 0.807 211 L CB 1.443 43.526 42.059 0.041 0.000 1.209 211 L HN 0.729 nan 8.230 nan 0.000 0.423 212 E N 3.986 124.092 120.200 -0.158 0.000 2.114 212 E HA 0.458 4.808 4.350 -0.000 0.000 0.266 212 E C -1.544 174.987 176.600 -0.116 0.000 0.896 212 E CA -0.670 55.624 56.400 -0.177 0.000 0.750 212 E CB 0.860 30.420 29.700 -0.233 0.000 1.121 212 E HN 0.425 nan 8.360 nan 0.000 0.413 213 L N 5.504 126.700 121.223 -0.045 0.000 2.280 213 L HA 0.418 4.758 4.340 -0.000 0.000 0.287 213 L C -0.440 176.418 176.870 -0.021 0.000 1.023 213 L CA -0.622 54.216 54.840 -0.004 0.000 0.819 213 L CB 1.396 43.511 42.059 0.093 0.000 1.212 213 L HN 0.346 nan 8.230 nan 0.000 0.420 214 V N 1.413 121.318 119.914 -0.014 0.000 3.102 214 V HA 0.767 4.887 4.120 -0.000 0.000 0.312 214 V C -2.725 173.415 176.094 0.077 0.000 1.135 214 V CA -2.840 59.451 62.300 -0.014 0.000 1.022 214 V CB 1.849 33.657 31.823 -0.024 0.000 1.056 214 V HN 0.387 nan 8.190 nan 0.000 0.436 215 P HA 0.178 nan 4.420 nan 0.000 0.269 215 P C 1.233 178.720 177.300 0.312 0.000 1.209 215 P CA -0.079 63.138 63.100 0.195 0.000 0.776 215 P CB 0.593 32.427 31.700 0.223 0.000 0.876 216 L N 2.534 123.912 121.223 0.258 0.000 2.026 216 L HA -0.358 3.982 4.340 -0.000 0.000 0.231 216 L C 2.358 179.413 176.870 0.309 0.000 1.095 216 L CA 2.193 57.221 54.840 0.312 0.000 0.810 216 L CB -0.457 41.732 42.059 0.217 0.000 0.909 216 L HN 0.544 nan 8.230 nan 0.000 0.444 217 K N -0.775 119.748 120.400 0.205 0.000 2.052 217 K HA -0.289 4.031 4.320 -0.000 0.000 0.215 217 K C 1.991 178.604 176.600 0.021 0.000 1.053 217 K CA 2.599 58.920 56.287 0.056 0.000 0.934 217 K CB -0.523 31.946 32.500 -0.052 0.000 0.717 217 K HN 0.362 nan 8.250 nan 0.000 0.450 218 Y N -0.414 119.962 120.300 0.126 0.000 2.373 218 Y HA -0.129 4.421 4.550 -0.000 0.000 0.293 218 Y C 2.118 178.153 175.900 0.226 0.000 1.129 218 Y CA 0.993 59.177 58.100 0.139 0.000 1.226 218 Y CB -0.481 38.050 38.460 0.119 0.000 1.000 218 Y HN 0.173 nan 8.280 nan 0.000 0.549 219 F N 1.694 121.815 119.950 0.286 0.000 2.075 219 F HA -0.188 4.339 4.527 -0.000 0.000 0.297 219 F C 2.053 178.026 175.800 0.289 0.000 1.113 219 F CA 1.708 59.885 58.000 0.293 0.000 1.218 219 F CB -0.600 38.539 39.000 0.232 0.000 0.984 219 F HN 0.102 nan 8.300 nan 0.000 0.472 220 E N 0.714 120.804 120.200 -0.184 0.000 2.058 220 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 220 E C 2.123 178.575 176.600 -0.246 0.000 0.997 220 E CA 1.792 58.003 56.400 -0.315 0.000 0.801 220 E CB -0.588 29.026 29.700 -0.144 0.000 0.746 220 E HN 0.501 nan 8.360 nan 0.000 0.450 221 K N 0.359 120.688 120.400 -0.120 0.000 2.057 221 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 221 K C 1.941 178.471 176.600 -0.117 0.000 1.049 221 K CA 1.566 57.787 56.287 -0.109 0.000 0.931 221 K CB -0.359 32.096 32.500 -0.075 0.000 0.714 221 K HN 0.211 nan 8.250 nan 0.000 0.440 222 W N 2.041 123.265 121.300 -0.127 0.000 2.333 222 W HA -0.244 4.416 4.660 0.000 0.000 0.316 222 W C 2.490 178.897 176.519 -0.186 0.000 1.215 222 W CA 1.942 59.222 57.345 -0.107 0.000 1.278 222 W CB -0.777 28.671 29.460 -0.021 0.000 1.154 222 W HN 0.005 nan 8.180 nan 0.000 0.486 223 S N 0.532 115.777 115.700 -0.758 0.000 2.369 223 S HA -0.332 4.138 4.470 -0.000 0.000 0.225 223 S C 2.087 176.229 174.600 -0.763 0.000 1.043 223 S CA 2.909 60.482 58.200 -1.045 0.000 1.074 223 S CB -1.182 61.555 63.200 -0.771 0.000 0.962 223 S HN 0.471 nan 8.310 nan 0.000 0.433 224 A N 1.118 123.648 122.820 -0.484 0.000 1.877 224 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 224 A C 2.476 179.872 177.584 -0.313 0.000 1.186 224 A CA 2.508 54.352 52.037 -0.322 0.000 0.620 224 A CB -1.345 17.518 19.000 -0.228 0.000 0.822 224 A HN 0.917 nan 8.150 nan 0.000 0.443 225 S N -1.361 114.136 115.700 -0.338 0.000 2.419 225 S HA -0.153 4.317 4.470 -0.000 0.000 0.233 225 S C 1.684 176.078 174.600 -0.343 0.000 1.016 225 S CA 1.764 59.800 58.200 -0.274 0.000 0.974 225 S CB -0.397 62.671 63.200 -0.220 0.000 0.786 225 S HN 0.336 nan 8.310 nan 0.000 0.492 226 M N 0.527 119.783 119.600 -0.574 0.000 2.619 226 M HA 0.447 4.927 4.480 -0.000 0.000 0.251 226 M C -0.260 175.856 176.300 -0.307 0.000 1.106 226 M CA 0.071 55.032 55.300 -0.564 0.000 1.086 226 M CB -0.893 31.049 32.600 -1.096 0.000 1.465 226 M HN 0.416 nan 8.290 nan 0.000 0.506 227 L N 0.000 121.064 121.223 -0.264 0.000 2.949 227 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 227 L CA 0.000 54.750 54.840 -0.150 0.000 0.813 227 L CB 0.000 42.012 42.059 -0.078 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502