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 1mps_1_L DATA FIRST_RESID 1 DATA SEQUENCE ALLSFERKYR VPGGTLVGGN LFDFWVGPFY VGFFGVATFF FAALGIILIA DATA SEQUENCE WSAVLQGTWN PQLISVYPPA LEYGLGGAPL AKGGLWQIIT ICATGAFVSW DATA SEQUENCE ALREVEICRK LGIGYHIPFA FAFAILAYLT LVLFRPVMMG AWGYAFPYGI DATA SEQUENCE WTHLDWVSNT GYTYGNFHYN PAHMIAISFF FTNALALALH GALVLSAANP DATA SEQUENCE EKGKEMRTPD HEDTFFRDLV GYSIGTLGIH RLGLLLSLSA VFFSALCMII DATA SEQUENCE TGTIWFDQWV DWWQWWVKLP WWANIPGGIN G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.527 177.584 -0.095 0.000 1.274 1 A CA 0.000 52.004 52.037 -0.055 0.000 0.836 1 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 2 L N 1.207 122.357 121.223 -0.123 0.000 2.333 2 L HA 0.623 4.963 4.340 -0.000 0.000 0.263 2 L C -0.260 176.484 176.870 -0.210 0.000 1.014 2 L CA -0.902 53.834 54.840 -0.174 0.000 0.820 2 L CB 1.658 43.608 42.059 -0.181 0.000 1.352 2 L HN 0.705 nan 8.230 nan 0.000 0.421 3 L N 0.453 121.491 121.223 -0.309 0.000 2.464 3 L HA 0.087 4.427 4.340 -0.000 0.000 0.264 3 L C 1.629 178.229 176.870 -0.451 0.000 1.199 3 L CA -0.023 54.543 54.840 -0.458 0.000 0.818 3 L CB 1.352 42.936 42.059 -0.793 0.000 1.102 3 L HN 0.924 nan 8.230 nan 0.000 0.473 4 S N 0.991 116.458 115.700 -0.388 0.000 2.420 4 S HA -0.237 4.233 4.470 -0.000 0.000 0.237 4 S C 1.066 175.613 174.600 -0.088 0.000 1.023 4 S CA 1.503 59.594 58.200 -0.182 0.000 0.991 4 S CB -0.537 62.630 63.200 -0.055 0.000 0.792 4 S HN 0.665 nan 8.310 nan 0.000 0.488 5 F N 0.467 120.428 119.950 0.020 0.000 2.661 5 F HA 0.589 5.116 4.527 -0.000 0.000 0.306 5 F C 1.597 177.469 175.800 0.119 0.000 1.094 5 F CA -0.949 57.084 58.000 0.055 0.000 1.254 5 F CB -0.344 38.708 39.000 0.088 0.000 1.040 5 F HN 0.187 nan 8.300 nan 0.000 0.562 6 E N 1.512 121.707 120.200 -0.008 0.000 2.107 6 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 6 E C 2.346 178.993 176.600 0.079 0.000 0.982 6 E CA 0.683 57.138 56.400 0.093 0.000 0.809 6 E CB -0.069 29.538 29.700 -0.154 0.000 0.756 6 E HN 0.456 nan 8.360 nan 0.000 0.459 7 R N 1.137 121.617 120.500 -0.033 0.000 2.112 7 R HA -0.238 4.102 4.340 -0.000 0.000 0.242 7 R C 2.402 178.656 176.300 -0.077 0.000 1.137 7 R CA 2.583 58.636 56.100 -0.078 0.000 0.944 7 R CB -0.337 29.917 30.300 -0.077 0.000 0.857 7 R HN 0.167 nan 8.270 nan 0.000 0.435 8 K N -1.173 119.155 120.400 -0.120 0.000 2.286 8 K HA -0.194 4.126 4.320 -0.000 0.000 0.203 8 K C 1.305 177.736 176.600 -0.280 0.000 1.045 8 K CA 1.749 57.897 56.287 -0.233 0.000 0.935 8 K CB -0.281 32.015 32.500 -0.340 0.000 0.737 8 K HN 0.338 nan 8.250 nan 0.000 0.460 9 Y N 1.185 121.487 120.300 0.002 0.000 2.490 9 Y HA 0.168 4.718 4.550 -0.000 0.000 0.285 9 Y C 0.918 176.835 175.900 0.027 0.000 1.117 9 Y CA -0.084 58.029 58.100 0.021 0.000 1.262 9 Y CB 0.262 38.745 38.460 0.038 0.000 1.043 9 Y HN -0.131 nan 8.280 nan 0.000 0.553 10 R N 1.919 122.456 120.500 0.061 0.000 4.860 10 R HA 0.125 4.465 4.340 -0.000 0.000 0.191 10 R C -0.229 176.160 176.300 0.148 0.000 1.936 10 R CA -0.098 55.977 56.100 -0.043 0.000 1.609 10 R CB -0.783 29.202 30.300 -0.525 0.000 1.392 10 R HN 0.097 nan 8.270 nan 0.000 0.844 11 V N -1.542 118.506 119.914 0.222 0.000 2.973 11 V HA 0.608 4.728 4.120 -0.000 0.000 0.314 11 V C -2.111 174.141 176.094 0.263 0.000 1.066 11 V CA -2.391 60.024 62.300 0.191 0.000 1.021 11 V CB 1.556 33.449 31.823 0.116 0.000 1.076 11 V HN 0.167 nan 8.190 nan 0.000 0.462 12 P HA 0.645 nan 4.420 nan 0.000 0.279 12 P C 0.094 177.476 177.300 0.136 0.000 1.252 12 P CA 0.701 63.914 63.100 0.188 0.000 0.811 12 P CB 1.293 33.084 31.700 0.151 0.000 1.035 13 G N -0.826 108.046 108.800 0.121 0.000 2.515 13 G HA2 0.361 4.321 3.960 -0.000 0.000 0.686 13 G HA3 0.361 4.321 3.960 -0.000 0.000 0.686 13 G C 0.196 175.146 174.900 0.084 0.000 1.274 13 G CA 0.271 45.428 45.100 0.095 0.000 0.874 13 G HN 1.007 nan 8.290 nan 0.000 0.631 14 G N -1.778 107.071 108.800 0.082 0.000 2.194 14 G HA2 0.164 4.124 3.960 -0.000 0.000 0.236 14 G HA3 0.164 4.124 3.960 -0.000 0.000 0.236 14 G C 0.985 175.950 174.900 0.108 0.000 0.987 14 G CA 1.270 46.418 45.100 0.081 0.000 0.635 14 G HN 2.737 nan 8.290 nan 0.000 0.520 15 T N -0.545 114.086 114.554 0.128 0.000 2.919 15 T HA 0.598 4.948 4.350 -0.000 0.000 0.302 15 T C 1.339 176.132 174.700 0.155 0.000 1.031 15 T CA -0.106 62.097 62.100 0.172 0.000 1.127 15 T CB 1.863 70.834 68.868 0.170 0.000 0.952 15 T HN 0.123 nan 8.240 nan 0.000 0.540 16 L N 2.686 124.038 121.223 0.215 0.000 2.249 16 L HA 0.366 4.706 4.340 -0.000 0.000 0.207 16 L C 0.556 177.497 176.870 0.118 0.000 1.090 16 L CA 0.833 55.792 54.840 0.199 0.000 0.802 16 L CB -0.112 42.144 42.059 0.327 0.000 0.947 16 L HN 0.661 nan 8.230 nan 0.000 0.453 17 V N -1.793 118.153 119.914 0.054 0.000 2.925 17 V HA 0.626 4.746 4.120 -0.000 0.000 0.311 17 V C 0.748 176.800 176.094 -0.070 0.000 1.104 17 V CA -0.346 61.860 62.300 -0.156 0.000 0.954 17 V CB 1.511 32.960 31.823 -0.624 0.000 1.022 17 V HN 0.337 nan 8.190 nan 0.000 0.427 18 G N 2.535 111.299 108.800 -0.059 0.000 2.168 18 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.263 18 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.263 18 G C 1.224 176.142 174.900 0.030 0.000 0.977 18 G CA 0.986 46.116 45.100 0.050 0.000 0.659 18 G HN 2.338 nan 8.290 nan 0.000 0.533 19 G N 1.175 109.995 108.800 0.034 0.000 2.660 19 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.321 19 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.321 19 G C 1.189 176.114 174.900 0.042 0.000 1.246 19 G CA 1.499 46.618 45.100 0.032 0.000 1.000 19 G HN 1.852 nan 8.290 nan 0.000 0.550 20 N N 1.407 120.116 118.700 0.014 0.000 2.422 20 N HA 0.125 4.865 4.740 -0.000 0.000 0.181 20 N C 2.428 177.925 175.510 -0.021 0.000 1.080 20 N CA 1.115 54.181 53.050 0.026 0.000 0.893 20 N CB 0.011 38.516 38.487 0.029 0.000 0.973 20 N HN 0.629 nan 8.380 nan 0.000 0.456 21 L N -0.251 120.883 121.223 -0.148 0.000 1.997 21 L HA -0.166 4.174 4.340 -0.000 0.000 0.216 21 L C 0.911 177.520 176.870 -0.435 0.000 1.074 21 L CA 1.826 56.417 54.840 -0.414 0.000 0.763 21 L CB -0.246 41.356 42.059 -0.763 0.000 0.890 21 L HN 0.070 nan 8.230 nan 0.000 0.434 22 F N -2.169 117.817 119.950 0.060 0.000 2.668 22 F HA 0.152 4.679 4.527 -0.000 0.000 0.301 22 F C 0.559 176.083 175.800 -0.461 0.000 1.106 22 F CA -0.817 57.087 58.000 -0.160 0.000 1.289 22 F CB -0.167 38.668 39.000 -0.275 0.000 1.006 22 F HN -0.106 nan 8.300 nan 0.000 0.535 23 D N 2.329 122.736 120.400 0.012 0.000 2.600 23 D HA 0.143 4.783 4.640 -0.000 0.000 0.226 23 D C -0.478 175.848 176.300 0.043 0.000 1.119 23 D CA 0.346 54.341 54.000 -0.008 0.000 1.051 23 D CB -0.592 40.281 40.800 0.122 0.000 1.106 23 D HN 0.208 nan 8.370 nan 0.000 0.491 24 F N -1.060 118.702 119.950 -0.313 0.000 2.745 24 F HA 0.667 5.194 4.527 -0.000 0.000 0.316 24 F C -1.177 174.416 175.800 -0.345 0.000 1.155 24 F CA -1.514 56.386 58.000 -0.166 0.000 0.937 24 F CB 0.982 40.006 39.000 0.040 0.000 1.361 24 F HN -0.160 nan 8.300 nan 0.000 0.472 25 W N 0.447 121.958 121.300 0.351 0.000 2.736 25 W HA 0.740 5.400 4.660 0.000 0.000 0.355 25 W C -1.490 175.205 176.519 0.293 0.000 1.102 25 W CA -1.240 56.255 57.345 0.249 0.000 1.164 25 W CB 2.186 31.786 29.460 0.233 0.000 1.422 25 W HN 0.344 nan 8.180 nan 0.000 0.572 26 V N 2.091 122.287 119.914 0.470 0.000 2.439 26 V HA 0.476 4.596 4.120 -0.000 0.000 0.277 26 V C 0.620 176.939 176.094 0.374 0.000 1.008 26 V CA 0.324 62.834 62.300 0.350 0.000 0.846 26 V CB 0.613 32.589 31.823 0.256 0.000 1.031 26 V HN 0.974 nan 8.190 nan 0.000 0.441 27 G N 7.397 116.362 108.800 0.275 0.000 2.556 27 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.283 27 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.283 27 G C -1.022 173.978 174.900 0.168 0.000 1.177 27 G CA 0.409 45.629 45.100 0.199 0.000 0.978 27 G HN 0.559 nan 8.290 nan 0.000 0.554 28 P HA 0.222 nan 4.420 nan 0.000 0.235 28 P C 0.452 177.772 177.300 0.034 0.000 1.177 28 P CA 0.411 63.467 63.100 -0.074 0.000 0.785 28 P CB 0.062 31.592 31.700 -0.284 0.000 0.885 29 F N 0.603 120.697 119.950 0.241 0.000 2.467 29 F HA 0.184 4.711 4.527 0.000 0.000 0.362 29 F C 1.169 177.114 175.800 0.242 0.000 1.090 29 F CA -0.583 57.546 58.000 0.215 0.000 1.202 29 F CB -0.182 38.893 39.000 0.126 0.000 1.113 29 F HN -0.099 nan 8.300 nan 0.000 0.541 30 Y N 3.342 123.752 120.300 0.184 0.000 2.301 30 Y HA 0.425 4.975 4.550 -0.000 0.000 0.325 30 Y C 0.221 175.983 175.900 -0.230 0.000 1.203 30 Y CA -0.662 57.285 58.100 -0.255 0.000 1.255 30 Y CB 0.862 39.126 38.460 -0.326 0.000 1.232 30 Y HN 0.433 nan 8.280 nan 0.000 0.501 31 V N 3.306 122.456 119.914 -1.273 0.000 3.064 31 V HA 0.481 4.601 4.120 -0.000 0.000 0.215 31 V C 0.918 176.418 176.094 -0.990 0.000 1.167 31 V CA 0.461 62.180 62.300 -0.969 0.000 1.286 31 V CB -1.127 30.058 31.823 -1.064 0.000 1.103 31 V HN 1.261 nan 8.190 nan 0.000 0.510 32 G N -0.605 107.541 108.800 -1.090 0.000 2.814 32 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.677 32 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.677 32 G C -0.003 174.676 174.900 -0.368 0.000 1.429 32 G CA 0.270 45.084 45.100 -0.475 0.000 0.868 32 G HN 0.565 nan 8.290 nan 0.000 0.553 33 F N 0.533 120.229 119.950 -0.422 0.000 2.095 33 F HA 0.048 4.575 4.527 -0.000 0.000 0.298 33 F C 2.420 177.799 175.800 -0.702 0.000 1.104 33 F CA 2.700 60.188 58.000 -0.854 0.000 1.232 33 F CB -0.272 38.257 39.000 -0.785 0.000 0.987 33 F HN 0.334 nan 8.300 nan 0.000 0.475 34 F N 0.607 120.507 119.950 -0.083 0.000 2.546 34 F HA 0.076 4.603 4.527 -0.000 0.000 0.298 34 F C 2.521 178.239 175.800 -0.136 0.000 1.120 34 F CA 0.868 58.824 58.000 -0.074 0.000 1.456 34 F CB -1.368 37.701 39.000 0.114 0.000 1.088 34 F HN 0.078 nan 8.300 nan 0.000 0.572 35 G N -0.180 108.545 108.800 -0.125 0.000 2.408 35 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.215 35 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.215 35 G C 1.770 176.581 174.900 -0.149 0.000 1.156 35 G CA 0.879 45.898 45.100 -0.135 0.000 0.793 35 G HN 0.238 nan 8.290 nan 0.000 0.535 36 V N 1.554 121.244 119.914 -0.373 0.000 2.358 36 V HA -0.069 4.051 4.120 -0.000 0.000 0.246 36 V C 3.303 179.269 176.094 -0.214 0.000 1.047 36 V CA 1.861 63.953 62.300 -0.346 0.000 1.035 36 V CB -0.758 30.656 31.823 -0.683 0.000 0.658 36 V HN 0.445 nan 8.190 nan 0.000 0.452 37 A N -0.008 122.580 122.820 -0.387 0.000 1.883 37 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 37 A C 2.413 180.142 177.584 0.242 0.000 1.186 37 A CA 2.673 54.623 52.037 -0.145 0.000 0.624 37 A CB -1.130 17.826 19.000 -0.073 0.000 0.822 37 A HN 0.489 nan 8.150 nan 0.000 0.444 38 T N -0.720 113.996 114.554 0.270 0.000 2.684 38 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 38 T C 1.620 176.470 174.700 0.251 0.000 1.036 38 T CA 1.739 64.044 62.100 0.341 0.000 1.148 38 T CB -0.457 68.651 68.868 0.400 0.000 0.863 38 T HN 0.491 nan 8.240 nan 0.000 0.436 39 F N 1.255 121.247 119.950 0.070 0.000 2.126 39 F HA -0.092 4.435 4.527 0.000 0.000 0.299 39 F C 1.887 177.693 175.800 0.011 0.000 1.096 39 F CA 1.030 59.040 58.000 0.016 0.000 1.255 39 F CB -0.588 38.395 39.000 -0.030 0.000 0.997 39 F HN 0.164 nan 8.300 nan 0.000 0.479 40 F N 0.103 119.935 119.950 -0.196 0.000 2.075 40 F HA -0.203 4.324 4.527 -0.000 0.000 0.297 40 F C 1.972 177.549 175.800 -0.371 0.000 1.113 40 F CA 1.829 59.612 58.000 -0.362 0.000 1.218 40 F CB -1.075 37.684 39.000 -0.400 0.000 0.984 40 F HN -0.038 nan 8.300 nan 0.000 0.472 41 F N 0.568 120.379 119.950 -0.233 0.000 2.216 41 F HA -0.085 4.442 4.527 -0.000 0.000 0.300 41 F C 2.538 178.112 175.800 -0.378 0.000 1.085 41 F CA 1.192 58.990 58.000 -0.336 0.000 1.326 41 F CB -1.421 37.492 39.000 -0.146 0.000 1.027 41 F HN 0.107 nan 8.300 nan 0.000 0.497 42 A N -0.132 122.599 122.820 -0.148 0.000 1.872 42 A HA 0.030 4.350 4.320 -0.000 0.000 0.214 42 A C 2.435 179.824 177.584 -0.325 0.000 1.187 42 A CA 1.545 53.449 52.037 -0.220 0.000 0.614 42 A CB -1.293 17.610 19.000 -0.162 0.000 0.826 42 A HN 0.273 nan 8.150 nan 0.000 0.442 43 A N -0.367 122.148 122.820 -0.508 0.000 1.858 43 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 43 A C 2.133 179.498 177.584 -0.365 0.000 1.190 43 A CA 1.803 53.545 52.037 -0.492 0.000 0.617 43 A CB -0.773 17.790 19.000 -0.728 0.000 0.827 43 A HN 0.702 nan 8.150 nan 0.000 0.443 44 L N 0.249 121.197 121.223 -0.457 0.000 2.079 44 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 44 L C 2.348 179.074 176.870 -0.240 0.000 1.081 44 L CA 2.323 56.935 54.840 -0.381 0.000 0.752 44 L CB -1.021 40.685 42.059 -0.589 0.000 0.896 44 L HN 0.322 nan 8.230 nan 0.000 0.433 45 G N -0.551 108.102 108.800 -0.246 0.000 2.402 45 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 45 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 45 G C 1.614 176.427 174.900 -0.145 0.000 1.162 45 G CA 1.003 45.986 45.100 -0.196 0.000 0.777 45 G HN 0.477 nan 8.290 nan 0.000 0.539 46 I N 0.386 120.871 120.570 -0.141 0.000 2.439 46 I HA -0.058 4.112 4.170 -0.000 0.000 0.251 46 I C 2.584 178.692 176.117 -0.016 0.000 1.139 46 I CA 0.497 61.749 61.300 -0.079 0.000 1.438 46 I CB -0.142 37.808 38.000 -0.084 0.000 1.085 46 I HN 0.142 nan 8.210 nan 0.000 0.427 47 I N 0.699 121.248 120.570 -0.034 0.000 2.179 47 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 47 I C 2.474 178.661 176.117 0.118 0.000 1.088 47 I CA 1.558 62.875 61.300 0.028 0.000 1.357 47 I CB -0.237 37.747 38.000 -0.027 0.000 1.051 47 I HN 0.200 nan 8.210 nan 0.000 0.409 48 L N 0.308 121.585 121.223 0.090 0.000 2.079 48 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 48 L C 2.480 179.401 176.870 0.085 0.000 1.081 48 L CA 1.468 56.396 54.840 0.147 0.000 0.752 48 L CB -0.504 41.576 42.059 0.035 0.000 0.896 48 L HN 0.277 nan 8.230 nan 0.000 0.433 49 I N -0.278 120.316 120.570 0.039 0.000 2.394 49 I HA -0.225 3.945 4.170 -0.000 0.000 0.251 49 I C 2.753 178.911 176.117 0.069 0.000 1.136 49 I CA 0.953 62.270 61.300 0.029 0.000 1.425 49 I CB -0.358 37.648 38.000 0.010 0.000 1.079 49 I HN 0.195 nan 8.210 nan 0.000 0.425 50 A N 0.396 123.308 122.820 0.153 0.000 1.897 50 A HA -0.237 4.083 4.320 -0.000 0.000 0.215 50 A C 2.123 179.799 177.584 0.153 0.000 1.181 50 A CA 0.992 53.183 52.037 0.257 0.000 0.620 50 A CB -1.007 18.236 19.000 0.405 0.000 0.821 50 A HN 0.625 nan 8.150 nan 0.000 0.443 51 W N 1.202 122.493 121.300 -0.015 0.000 2.338 51 W HA -0.158 4.502 4.660 -0.000 0.000 0.304 51 W C 2.518 178.971 176.519 -0.111 0.000 1.212 51 W CA 1.360 58.676 57.345 -0.049 0.000 1.264 51 W CB -0.921 28.520 29.460 -0.033 0.000 1.142 51 W HN 0.326 nan 8.180 nan 0.000 0.512 52 S N 0.142 115.812 115.700 -0.051 0.000 2.382 52 S HA -0.140 4.330 4.470 -0.000 0.000 0.228 52 S C 2.112 176.596 174.600 -0.194 0.000 1.027 52 S CA 1.915 60.000 58.200 -0.191 0.000 0.991 52 S CB -0.723 62.396 63.200 -0.135 0.000 0.823 52 S HN 0.260 nan 8.310 nan 0.000 0.469 53 A N 0.739 123.398 122.820 -0.268 0.000 1.933 53 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 53 A C 2.278 179.505 177.584 -0.595 0.000 1.175 53 A CA 1.762 53.502 52.037 -0.496 0.000 0.628 53 A CB -0.914 17.567 19.000 -0.866 0.000 0.814 53 A HN 0.460 nan 8.150 nan 0.000 0.444 54 V N 0.261 119.877 119.914 -0.498 0.000 2.270 54 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 54 V C 2.531 178.539 176.094 -0.142 0.000 1.043 54 V CA 1.940 64.066 62.300 -0.290 0.000 1.014 54 V CB -0.975 30.838 31.823 -0.017 0.000 0.645 54 V HN 0.574 nan 8.190 nan 0.000 0.447 55 L N -0.211 120.958 121.223 -0.090 0.000 2.127 55 L HA -0.244 4.096 4.340 -0.000 0.000 0.211 55 L C 2.613 179.427 176.870 -0.092 0.000 1.089 55 L CA 1.843 56.635 54.840 -0.081 0.000 0.757 55 L CB -0.593 41.377 42.059 -0.150 0.000 0.899 55 L HN 0.425 nan 8.230 nan 0.000 0.434 56 Q N 0.307 120.035 119.800 -0.120 0.000 2.311 56 Q HA -0.036 4.304 4.340 -0.000 0.000 0.203 56 Q C 1.197 177.150 176.000 -0.078 0.000 0.954 56 Q CA 0.735 56.489 55.803 -0.082 0.000 0.885 56 Q CB 0.319 29.015 28.738 -0.070 0.000 0.963 56 Q HN 0.539 nan 8.270 nan 0.000 0.471 57 G N 1.144 109.870 108.800 -0.122 0.000 2.171 57 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.238 57 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.238 57 G C -0.001 174.843 174.900 -0.094 0.000 1.039 57 G CA 0.493 45.536 45.100 -0.095 0.000 0.759 57 G HN 0.538 nan 8.290 nan 0.000 0.501 58 T N -4.945 109.503 114.554 -0.178 0.000 2.868 58 T HA 0.632 4.982 4.350 -0.000 0.000 0.306 58 T C -0.039 174.541 174.700 -0.200 0.000 1.224 58 T CA -0.451 61.593 62.100 -0.094 0.000 1.012 58 T CB 1.750 70.612 68.868 -0.009 0.000 1.221 58 T HN 0.436 nan 8.240 nan 0.000 0.499 59 W N 0.318 121.651 121.300 0.054 0.000 2.324 59 W HA 0.374 5.034 4.660 0.000 0.000 0.316 59 W C 0.726 177.278 176.519 0.055 0.000 0.927 59 W CA -0.634 56.742 57.345 0.052 0.000 1.438 59 W CB 0.849 30.335 29.460 0.044 0.000 1.085 59 W HN 0.611 nan 8.180 nan 0.000 0.532 60 N N 1.890 120.750 118.700 0.266 0.000 2.470 60 N HA 0.069 4.809 4.740 -0.000 0.000 0.268 60 N C -1.739 173.886 175.510 0.192 0.000 1.136 60 N CA -1.145 52.026 53.050 0.201 0.000 0.961 60 N CB 1.738 40.317 38.487 0.153 0.000 1.067 60 N HN -0.161 nan 8.380 nan 0.000 0.468 61 P HA -0.123 nan 4.420 nan 0.000 0.216 61 P C 0.637 178.051 177.300 0.190 0.000 1.150 61 P CA 1.488 64.688 63.100 0.167 0.000 0.843 61 P CB 0.318 32.103 31.700 0.141 0.000 0.787 62 Q N -1.512 118.431 119.800 0.238 0.000 2.432 62 Q HA 0.072 4.412 4.340 -0.000 0.000 0.205 62 Q C 1.805 177.998 176.000 0.322 0.000 0.945 62 Q CA 0.634 56.662 55.803 0.374 0.000 0.924 62 Q CB -0.154 28.828 28.738 0.407 0.000 1.016 62 Q HN 0.339 nan 8.270 nan 0.000 0.503 63 L N -0.093 121.254 121.223 0.207 0.000 2.357 63 L HA 0.166 4.506 4.340 -0.000 0.000 0.211 63 L C 0.826 177.779 176.870 0.138 0.000 1.075 63 L CA -0.119 54.819 54.840 0.162 0.000 0.830 63 L CB 0.260 42.390 42.059 0.118 0.000 0.996 63 L HN 0.119 nan 8.230 nan 0.000 0.467 64 I N 0.568 121.210 120.570 0.120 0.000 2.752 64 I HA -0.071 4.099 4.170 -0.000 0.000 0.289 64 I C 0.449 176.610 176.117 0.073 0.000 1.197 64 I CA 0.745 62.090 61.300 0.075 0.000 1.432 64 I CB 0.427 38.468 38.000 0.068 0.000 1.359 64 I HN 0.057 nan 8.210 nan 0.000 0.571 65 S N 5.669 121.391 115.700 0.037 0.000 2.603 65 S HA 0.448 4.918 4.470 -0.000 0.000 0.274 65 S C -0.971 173.568 174.600 -0.101 0.000 1.168 65 S CA -0.662 57.503 58.200 -0.059 0.000 0.963 65 S CB 1.362 64.497 63.200 -0.108 0.000 1.078 65 S HN 0.273 nan 8.310 nan 0.000 0.477 66 V N 6.347 126.198 119.914 -0.105 0.000 2.294 66 V HA 0.420 4.540 4.120 -0.000 0.000 0.272 66 V C -0.904 175.115 176.094 -0.126 0.000 1.027 66 V CA -0.486 61.796 62.300 -0.030 0.000 0.823 66 V CB -0.170 31.703 31.823 0.082 0.000 1.030 66 V HN 0.846 nan 8.190 nan 0.000 0.457 67 Y N 6.919 127.177 120.300 -0.070 0.000 2.301 67 Y HA 0.399 4.949 4.550 0.000 0.000 0.325 67 Y C -1.546 174.078 175.900 -0.459 0.000 1.203 67 Y CA -2.072 55.888 58.100 -0.233 0.000 1.255 67 Y CB 0.889 39.256 38.460 -0.155 0.000 1.232 67 Y HN 0.411 nan 8.280 nan 0.000 0.501 68 P HA 0.166 nan 4.420 nan 0.000 0.276 68 P C -2.697 174.334 177.300 -0.448 0.000 1.261 68 P CA -1.809 60.624 63.100 -1.112 0.000 0.800 68 P CB 0.315 31.009 31.700 -1.675 0.000 1.066 69 P HA 0.049 nan 4.420 nan 0.000 0.266 69 P C -0.181 177.101 177.300 -0.030 0.000 1.195 69 P CA 0.422 63.438 63.100 -0.140 0.000 0.768 69 P CB 0.001 31.671 31.700 -0.050 0.000 0.838 70 A N 3.146 126.030 122.820 0.105 0.000 2.425 70 A HA 0.070 4.390 4.320 -0.000 0.000 0.242 70 A C 1.625 179.221 177.584 0.020 0.000 1.077 70 A CA -0.230 51.831 52.037 0.040 0.000 0.781 70 A CB -0.562 18.469 19.000 0.052 0.000 1.020 70 A HN 0.672 nan 8.150 nan 0.000 0.494 71 L N 0.466 121.621 121.223 -0.113 0.000 2.151 71 L HA -0.294 4.046 4.340 -0.000 0.000 0.215 71 L C 2.277 179.082 176.870 -0.109 0.000 1.084 71 L CA 2.022 56.757 54.840 -0.176 0.000 0.764 71 L CB -0.646 41.273 42.059 -0.234 0.000 0.891 71 L HN 0.826 nan 8.230 nan 0.000 0.435 72 E N -0.681 119.447 120.200 -0.120 0.000 2.118 72 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 72 E C 1.805 178.287 176.600 -0.197 0.000 0.992 72 E CA 1.347 57.630 56.400 -0.194 0.000 0.804 72 E CB -0.327 29.191 29.700 -0.303 0.000 0.741 72 E HN 0.501 nan 8.360 nan 0.000 0.458 73 Y N 0.204 120.480 120.300 -0.040 0.000 2.632 73 Y HA 0.058 4.608 4.550 -0.000 0.000 0.301 73 Y C 1.740 177.644 175.900 0.006 0.000 1.172 73 Y CA 0.573 58.672 58.100 -0.001 0.000 1.328 73 Y CB -0.480 37.998 38.460 0.030 0.000 1.016 73 Y HN 0.119 nan 8.280 nan 0.000 0.529 74 G N 0.747 109.590 108.800 0.072 0.000 2.596 74 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.295 74 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.295 74 G C 0.390 175.232 174.900 -0.096 0.000 1.240 74 G CA 0.445 45.532 45.100 -0.021 0.000 0.985 74 G HN 0.269 nan 8.290 nan 0.000 0.555 75 L N 2.552 123.674 121.223 -0.168 0.000 2.848 75 L HA 0.492 4.832 4.340 -0.000 0.000 0.240 75 L C 1.610 178.559 176.870 0.131 0.000 1.232 75 L CA 0.208 54.817 54.840 -0.385 0.000 1.031 75 L CB -0.518 41.298 42.059 -0.406 0.000 1.338 75 L HN 0.729 nan 8.230 nan 0.000 0.509 76 G N -0.882 108.067 108.800 0.249 0.000 2.671 76 G HA2 0.551 4.511 3.960 -0.000 0.000 0.275 76 G HA3 0.551 4.511 3.960 -0.000 0.000 0.275 76 G C -0.258 174.827 174.900 0.309 0.000 1.368 76 G CA -0.346 44.918 45.100 0.274 0.000 1.044 76 G HN 0.135 nan 8.290 nan 0.000 0.543 77 G N -1.366 107.534 108.800 0.167 0.000 2.420 77 G HA2 0.670 4.630 3.960 -0.000 0.000 0.284 77 G HA3 0.670 4.630 3.960 -0.000 0.000 0.284 77 G C -0.375 174.473 174.900 -0.087 0.000 1.177 77 G CA 0.525 45.651 45.100 0.043 0.000 0.841 77 G HN 1.043 nan 8.290 nan 0.000 0.527 78 A N 2.408 125.068 122.820 -0.267 0.000 2.423 78 A HA 0.913 5.233 4.320 -0.000 0.000 0.304 78 A C -2.717 174.648 177.584 -0.364 0.000 1.104 78 A CA -1.518 50.150 52.037 -0.617 0.000 0.757 78 A CB 1.532 19.990 19.000 -0.904 0.000 1.313 78 A HN 0.524 nan 8.150 nan 0.000 0.423 79 P HA 0.198 nan 4.420 nan 0.000 0.269 79 P C 0.933 178.111 177.300 -0.204 0.000 1.209 79 P CA -0.246 62.745 63.100 -0.181 0.000 0.776 79 P CB 0.415 32.049 31.700 -0.111 0.000 0.876 80 L N 2.203 123.312 121.223 -0.189 0.000 2.010 80 L HA -0.316 4.024 4.340 -0.000 0.000 0.219 80 L C 2.239 178.936 176.870 -0.288 0.000 1.077 80 L CA 2.287 56.963 54.840 -0.274 0.000 0.773 80 L CB -1.293 40.547 42.059 -0.364 0.000 0.892 80 L HN 0.437 nan 8.230 nan 0.000 0.436 81 A N 0.392 123.071 122.820 -0.236 0.000 2.234 81 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 81 A C 0.966 178.464 177.584 -0.144 0.000 1.167 81 A CA 1.439 53.361 52.037 -0.192 0.000 0.698 81 A CB -0.498 18.426 19.000 -0.126 0.000 0.779 81 A HN 0.623 nan 8.150 nan 0.000 0.475 82 K N -3.457 116.849 120.400 -0.156 0.000 2.987 82 K HA 0.478 4.798 4.320 -0.000 0.000 0.224 82 K C 0.325 176.805 176.600 -0.200 0.000 1.209 82 K CA -0.059 56.148 56.287 -0.133 0.000 0.971 82 K CB -0.174 32.277 32.500 -0.081 0.000 1.252 82 K HN 0.785 nan 8.250 nan 0.000 0.580 83 G N 1.055 109.754 108.800 -0.168 0.000 2.376 83 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.208 83 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.208 83 G C 0.983 175.794 174.900 -0.148 0.000 1.032 83 G CA 0.106 45.095 45.100 -0.184 0.000 0.641 83 G HN 0.624 nan 8.290 nan 0.000 0.503 84 G N 0.914 109.593 108.800 -0.202 0.000 2.446 84 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.217 84 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.217 84 G C 1.875 176.679 174.900 -0.160 0.000 1.168 84 G CA 1.365 46.354 45.100 -0.184 0.000 0.771 84 G HN 0.649 nan 8.290 nan 0.000 0.551 85 L N -1.295 119.815 121.223 -0.188 0.000 2.042 85 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 85 L C 2.620 179.427 176.870 -0.104 0.000 1.076 85 L CA 1.431 56.156 54.840 -0.192 0.000 0.749 85 L CB -0.369 41.528 42.059 -0.271 0.000 0.893 85 L HN 0.488 nan 8.230 nan 0.000 0.432 86 W N 1.001 122.150 121.300 -0.253 0.000 2.335 86 W HA -0.265 4.395 4.660 -0.000 0.000 0.311 86 W C 2.678 179.027 176.519 -0.284 0.000 1.213 86 W CA 1.737 58.913 57.345 -0.282 0.000 1.274 86 W CB -0.164 29.061 29.460 -0.391 0.000 1.148 86 W HN 0.120 nan 8.180 nan 0.000 0.498 87 Q N -0.077 119.714 119.800 -0.015 0.000 2.061 87 Q HA -0.252 4.088 4.340 -0.000 0.000 0.204 87 Q C 2.172 177.968 176.000 -0.340 0.000 0.984 87 Q CA 2.405 58.054 55.803 -0.256 0.000 0.846 87 Q CB -0.584 27.988 28.738 -0.277 0.000 0.902 87 Q HN 0.437 nan 8.270 nan 0.000 0.421 88 I N 0.262 120.691 120.570 -0.235 0.000 2.315 88 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 88 I C 2.124 178.105 176.117 -0.226 0.000 1.117 88 I CA 0.923 62.107 61.300 -0.192 0.000 1.404 88 I CB -0.220 37.708 38.000 -0.120 0.000 1.071 88 I HN 0.195 nan 8.210 nan 0.000 0.419 89 I N 0.448 120.868 120.570 -0.251 0.000 2.361 89 I HA -0.239 3.931 4.170 -0.000 0.000 0.251 89 I C 2.428 178.322 176.117 -0.371 0.000 1.133 89 I CA 1.339 62.480 61.300 -0.265 0.000 1.413 89 I CB -0.570 37.318 38.000 -0.186 0.000 1.073 89 I HN 0.236 nan 8.210 nan 0.000 0.424 90 T N 1.125 115.391 114.554 -0.480 0.000 2.821 90 T HA -0.048 4.302 4.350 -0.000 0.000 0.267 90 T C 1.931 176.393 174.700 -0.396 0.000 1.046 90 T CA 1.166 62.950 62.100 -0.526 0.000 1.139 90 T CB -0.148 68.179 68.868 -0.902 0.000 0.871 90 T HN 0.246 nan 8.240 nan 0.000 0.454 91 I N 0.765 121.128 120.570 -0.344 0.000 2.226 91 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 91 I C 2.608 178.546 176.117 -0.299 0.000 1.100 91 I CA 0.829 61.973 61.300 -0.260 0.000 1.374 91 I CB -0.489 37.412 38.000 -0.165 0.000 1.057 91 I HN 0.319 nan 8.210 nan 0.000 0.413 92 C N 0.797 119.938 119.300 -0.264 0.000 2.429 92 C HA -0.139 4.321 4.460 -0.000 0.000 0.277 92 C C 3.208 177.908 174.990 -0.484 0.000 1.262 92 C CA 0.930 59.805 59.018 -0.239 0.000 1.733 92 C CB -1.248 26.379 27.740 -0.187 0.000 2.010 92 C HN 0.602 nan 8.230 nan 0.000 0.483 93 A N 0.375 122.830 122.820 -0.609 0.000 1.877 93 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 93 A C 2.203 179.048 177.584 -1.233 0.000 1.186 93 A CA 2.509 53.923 52.037 -1.038 0.000 0.620 93 A CB -1.177 17.253 19.000 -0.950 0.000 0.822 93 A HN 0.554 nan 8.150 nan 0.000 0.443 94 T N -0.130 114.023 114.554 -0.668 0.000 2.720 94 T HA -0.071 4.279 4.350 -0.000 0.000 0.268 94 T C 1.959 176.364 174.700 -0.492 0.000 1.037 94 T CA 1.538 63.391 62.100 -0.412 0.000 1.144 94 T CB -0.697 68.036 68.868 -0.224 0.000 0.864 94 T HN 0.592 nan 8.240 nan 0.000 0.444 95 G N 1.099 109.447 108.800 -0.753 0.000 2.418 95 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.217 95 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.217 95 G C 1.843 176.241 174.900 -0.836 0.000 1.158 95 G CA 0.928 45.267 45.100 -1.268 0.000 0.771 95 G HN 0.585 nan 8.290 nan 0.000 0.545 96 A N 0.709 123.167 122.820 -0.603 0.000 1.858 96 A HA 0.090 4.410 4.320 -0.000 0.000 0.216 96 A C 2.181 179.831 177.584 0.109 0.000 1.190 96 A CA 1.643 53.582 52.037 -0.164 0.000 0.617 96 A CB -0.579 18.256 19.000 -0.275 0.000 0.827 96 A HN 0.243 nan 8.150 nan 0.000 0.443 97 F N -0.550 119.354 119.950 -0.077 0.000 2.102 97 F HA -0.125 4.402 4.527 0.000 0.000 0.298 97 F C 2.591 178.478 175.800 0.146 0.000 1.105 97 F CA 0.823 58.854 58.000 0.051 0.000 1.239 97 F CB -1.396 37.517 39.000 -0.144 0.000 0.991 97 F HN 0.131 nan 8.300 nan 0.000 0.474 98 V N -0.747 119.273 119.914 0.176 0.000 2.427 98 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 98 V C 2.306 178.488 176.094 0.146 0.000 1.051 98 V CA 2.300 64.662 62.300 0.103 0.000 1.048 98 V CB -0.530 31.296 31.823 0.004 0.000 0.666 98 V HN 0.332 nan 8.190 nan 0.000 0.456 99 S N -0.702 115.119 115.700 0.201 0.000 2.382 99 S HA -0.214 4.256 4.470 -0.000 0.000 0.228 99 S C 1.508 176.300 174.600 0.320 0.000 1.027 99 S CA 1.637 60.021 58.200 0.308 0.000 0.991 99 S CB -0.509 62.939 63.200 0.413 0.000 0.823 99 S HN 0.863 nan 8.310 nan 0.000 0.469 100 W N 2.332 123.755 121.300 0.205 0.000 2.355 100 W HA -0.200 4.460 4.660 -0.000 0.000 0.309 100 W C 2.471 179.103 176.519 0.187 0.000 1.206 100 W CA 1.404 58.869 57.345 0.200 0.000 1.284 100 W CB -0.528 29.073 29.460 0.235 0.000 1.145 100 W HN 0.351 nan 8.180 nan 0.000 0.502 101 A N 0.783 123.873 122.820 0.450 0.000 1.908 101 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 101 A C 2.140 179.744 177.584 0.034 0.000 1.181 101 A CA 1.888 54.115 52.037 0.316 0.000 0.627 101 A CB -1.179 17.997 19.000 0.294 0.000 0.818 101 A HN 0.365 nan 8.150 nan 0.000 0.445 102 L N -1.444 119.702 121.223 -0.128 0.000 2.141 102 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 102 L C 2.811 179.528 176.870 -0.255 0.000 1.094 102 L CA 0.898 55.485 54.840 -0.421 0.000 0.763 102 L CB -0.471 40.892 42.059 -1.159 0.000 0.908 102 L HN 0.347 nan 8.230 nan 0.000 0.437 103 R N 0.594 121.038 120.500 -0.093 0.000 2.073 103 R HA -0.178 4.162 4.340 -0.000 0.000 0.234 103 R C 2.081 178.349 176.300 -0.053 0.000 1.134 103 R CA 1.627 57.736 56.100 0.015 0.000 0.952 103 R CB -0.177 30.050 30.300 -0.121 0.000 0.850 103 R HN 0.467 nan 8.270 nan 0.000 0.433 104 E N -0.284 119.828 120.200 -0.147 0.000 2.160 104 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 104 E C 1.958 178.574 176.600 0.027 0.000 0.991 104 E CA 1.281 57.627 56.400 -0.090 0.000 0.810 104 E CB 0.056 29.712 29.700 -0.074 0.000 0.742 104 E HN 0.122 nan 8.360 nan 0.000 0.466 105 V N 1.379 121.316 119.914 0.039 0.000 2.358 105 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 105 V C 2.005 178.184 176.094 0.142 0.000 1.047 105 V CA 1.802 64.167 62.300 0.108 0.000 1.035 105 V CB -0.405 31.396 31.823 -0.037 0.000 0.658 105 V HN 0.234 nan 8.190 nan 0.000 0.452 106 E N -0.100 120.158 120.200 0.097 0.000 2.106 106 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 106 E C 2.181 178.770 176.600 -0.019 0.000 0.984 106 E CA 1.258 57.723 56.400 0.107 0.000 0.806 106 E CB -0.148 29.685 29.700 0.223 0.000 0.750 106 E HN 0.562 nan 8.360 nan 0.000 0.458 107 I N 0.630 121.159 120.570 -0.068 0.000 2.394 107 I HA -0.290 3.880 4.170 -0.000 0.000 0.251 107 I C 2.351 178.426 176.117 -0.070 0.000 1.136 107 I CA 0.466 61.668 61.300 -0.163 0.000 1.425 107 I CB -0.274 37.653 38.000 -0.121 0.000 1.079 107 I HN 0.254 nan 8.210 nan 0.000 0.425 108 C N 0.742 120.048 119.300 0.010 0.000 2.436 108 C HA -0.128 4.332 4.460 -0.000 0.000 0.277 108 C C 2.940 177.915 174.990 -0.024 0.000 1.241 108 C CA 0.773 59.788 59.018 -0.003 0.000 1.721 108 C CB -1.094 26.686 27.740 0.067 0.000 2.043 108 C HN 0.434 nan 8.230 nan 0.000 0.472 109 R N 0.968 121.511 120.500 0.073 0.000 2.096 109 R HA -0.193 4.147 4.340 -0.000 0.000 0.240 109 R C 2.298 178.615 176.300 0.029 0.000 1.139 109 R CA 1.767 57.912 56.100 0.075 0.000 0.952 109 R CB -0.382 30.005 30.300 0.144 0.000 0.854 109 R HN 0.551 nan 8.270 nan 0.000 0.436 110 K N 0.887 121.289 120.400 0.002 0.000 2.057 110 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 110 K C 1.753 178.379 176.600 0.044 0.000 1.049 110 K CA 1.285 57.580 56.287 0.013 0.000 0.931 110 K CB -0.006 32.461 32.500 -0.056 0.000 0.714 110 K HN 0.156 nan 8.250 nan 0.000 0.440 111 L N -0.123 121.105 121.223 0.008 0.000 2.554 111 L HA 0.109 4.448 4.340 -0.000 0.000 0.226 111 L C 0.919 177.790 176.870 0.001 0.000 1.137 111 L CA 0.433 55.280 54.840 0.011 0.000 0.863 111 L CB 0.068 42.092 42.059 -0.058 0.000 0.985 111 L HN 0.542 nan 8.230 nan 0.000 0.451 112 G N 1.771 110.560 108.800 -0.017 0.000 2.249 112 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.273 112 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.273 112 G C 0.211 175.058 174.900 -0.088 0.000 1.036 112 G CA 0.721 45.798 45.100 -0.039 0.000 0.824 112 G HN 0.504 nan 8.290 nan 0.000 0.504 113 I N -2.546 117.944 120.570 -0.133 0.000 2.947 113 I HA 0.904 5.074 4.170 -0.000 0.000 0.314 113 I C 0.996 176.954 176.117 -0.264 0.000 1.028 113 I CA -0.968 60.241 61.300 -0.152 0.000 1.077 113 I CB 1.379 39.311 38.000 -0.113 0.000 1.274 113 I HN 0.176 nan 8.210 nan 0.000 0.485 114 G N 1.175 109.881 108.800 -0.158 0.000 2.699 114 G HA2 0.126 4.086 3.960 -0.000 0.000 0.246 114 G HA3 0.126 4.086 3.960 -0.000 0.000 0.246 114 G C -0.591 174.229 174.900 -0.134 0.000 1.219 114 G CA -0.257 44.776 45.100 -0.111 0.000 0.866 114 G HN 0.705 nan 8.290 nan 0.000 0.572 115 Y N -0.433 119.919 120.300 0.087 0.000 2.532 115 Y HA 0.167 4.717 4.550 0.000 0.000 0.283 115 Y C 2.077 178.014 175.900 0.062 0.000 1.181 115 Y CA -0.196 57.932 58.100 0.048 0.000 1.256 115 Y CB -0.273 38.184 38.460 -0.004 0.000 1.112 115 Y HN 0.613 nan 8.280 nan 0.000 0.521 116 H N -0.536 118.615 119.070 0.136 0.000 2.352 116 H HA -0.178 4.378 4.556 -0.000 0.000 0.299 116 H C 2.024 177.491 175.328 0.233 0.000 1.097 116 H CA 2.110 58.248 56.048 0.150 0.000 1.311 116 H CB -0.361 29.433 29.762 0.054 0.000 1.377 116 H HN 0.353 nan 8.280 nan 0.000 0.504 117 I N 0.148 120.901 120.570 0.306 0.000 2.142 117 I HA -0.157 4.013 4.170 -0.000 0.000 0.240 117 I C -0.521 175.772 176.117 0.293 0.000 1.078 117 I CA 0.975 62.422 61.300 0.245 0.000 1.343 117 I CB -1.154 36.941 38.000 0.158 0.000 1.046 117 I HN 0.212 nan 8.210 nan 0.000 0.405 118 P HA -0.213 nan 4.420 nan 0.000 0.215 118 P C 1.769 179.271 177.300 0.336 0.000 1.153 118 P CA 1.463 64.751 63.100 0.314 0.000 0.853 118 P CB -0.124 31.724 31.700 0.246 0.000 0.788 119 F N 0.752 120.816 119.950 0.190 0.000 2.126 119 F HA -0.205 4.322 4.527 0.000 0.000 0.299 119 F C 2.138 178.105 175.800 0.277 0.000 1.096 119 F CA 1.712 59.824 58.000 0.185 0.000 1.255 119 F CB -0.788 38.284 39.000 0.119 0.000 0.997 119 F HN -0.138 nan 8.300 nan 0.000 0.479 120 A N -0.218 122.791 122.820 0.315 0.000 1.930 120 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 120 A C 2.086 179.813 177.584 0.239 0.000 1.175 120 A CA 1.323 53.464 52.037 0.174 0.000 0.627 120 A CB -1.501 17.604 19.000 0.174 0.000 0.815 120 A HN 0.513 nan 8.150 nan 0.000 0.443 121 F N 1.429 121.452 119.950 0.122 0.000 2.171 121 F HA -0.069 4.458 4.527 -0.000 0.000 0.300 121 F C 2.415 178.267 175.800 0.085 0.000 1.090 121 F CA 0.713 58.775 58.000 0.104 0.000 1.293 121 F CB -0.732 38.349 39.000 0.135 0.000 1.013 121 F HN 0.244 nan 8.300 nan 0.000 0.486 122 A N -0.341 122.431 122.820 -0.082 0.000 2.024 122 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 122 A C 2.064 179.514 177.584 -0.224 0.000 1.164 122 A CA 1.655 53.544 52.037 -0.248 0.000 0.643 122 A CB -1.521 17.352 19.000 -0.211 0.000 0.806 122 A HN 0.401 nan 8.150 nan 0.000 0.451 123 F N -0.103 119.704 119.950 -0.238 0.000 2.234 123 F HA -0.008 4.519 4.527 0.000 0.000 0.299 123 F C 2.680 178.420 175.800 -0.101 0.000 1.087 123 F CA 0.676 58.587 58.000 -0.148 0.000 1.340 123 F CB -0.516 38.413 39.000 -0.118 0.000 1.031 123 F HN 0.266 nan 8.300 nan 0.000 0.500 124 A N 0.433 123.279 122.820 0.043 0.000 1.873 124 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 124 A C 2.280 179.791 177.584 -0.123 0.000 1.186 124 A CA 1.544 53.572 52.037 -0.014 0.000 0.616 124 A CB -1.061 17.947 19.000 0.014 0.000 0.823 124 A HN 0.336 nan 8.150 nan 0.000 0.442 125 I N -0.677 119.688 120.570 -0.343 0.000 2.208 125 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 125 I C 2.499 178.610 176.117 -0.010 0.000 1.097 125 I CA 1.489 62.649 61.300 -0.233 0.000 1.363 125 I CB -0.345 37.445 38.000 -0.351 0.000 1.051 125 I HN 0.434 nan 8.210 nan 0.000 0.413 126 L N 1.261 122.449 121.223 -0.058 0.000 2.012 126 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 126 L C 2.625 179.549 176.870 0.090 0.000 1.073 126 L CA 2.246 57.093 54.840 0.012 0.000 0.748 126 L CB -0.645 41.340 42.059 -0.123 0.000 0.891 126 L HN 0.183 nan 8.230 nan 0.000 0.431 127 A N -1.296 121.576 122.820 0.086 0.000 1.908 127 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 127 A C 2.299 179.983 177.584 0.166 0.000 1.181 127 A CA 1.931 54.044 52.037 0.127 0.000 0.627 127 A CB -1.288 17.798 19.000 0.143 0.000 0.818 127 A HN 0.700 nan 8.150 nan 0.000 0.445 128 Y N 0.531 120.867 120.300 0.060 0.000 2.145 128 Y HA -0.161 4.389 4.550 -0.000 0.000 0.286 128 Y C 1.924 177.869 175.900 0.074 0.000 1.145 128 Y CA 1.884 60.048 58.100 0.107 0.000 1.148 128 Y CB -0.367 38.147 38.460 0.090 0.000 0.981 128 Y HN 0.201 nan 8.280 nan 0.000 0.507 129 L N -0.687 120.495 121.223 -0.069 0.000 2.131 129 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 129 L C 2.323 178.962 176.870 -0.385 0.000 1.092 129 L CA 1.749 56.376 54.840 -0.355 0.000 0.759 129 L CB -0.899 40.949 42.059 -0.351 0.000 0.903 129 L HN 0.252 nan 8.230 nan 0.000 0.435 130 T N 0.261 114.812 114.554 -0.006 0.000 2.746 130 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 130 T C 1.929 176.705 174.700 0.125 0.000 1.039 130 T CA 1.229 63.449 62.100 0.200 0.000 1.142 130 T CB -0.121 68.876 68.868 0.214 0.000 0.866 130 T HN 0.225 nan 8.240 nan 0.000 0.444 131 L N 0.943 122.215 121.223 0.081 0.000 2.131 131 L HA 0.051 4.391 4.340 -0.000 0.000 0.206 131 L C 2.554 179.471 176.870 0.078 0.000 1.087 131 L CA 0.791 55.725 54.840 0.157 0.000 0.767 131 L CB -0.405 41.803 42.059 0.248 0.000 0.917 131 L HN 0.242 nan 8.230 nan 0.000 0.441 132 V N -4.336 115.500 119.914 -0.129 0.000 3.644 132 V HA 0.100 4.220 4.120 -0.000 0.000 0.267 132 V C 1.505 177.646 176.094 0.078 0.000 1.277 132 V CA 0.364 62.623 62.300 -0.069 0.000 1.096 132 V CB 0.654 32.258 31.823 -0.366 0.000 0.828 132 V HN 0.286 nan 8.190 nan 0.000 0.446 133 L N -1.799 119.373 121.223 -0.085 0.000 2.862 133 L HA 0.355 4.695 4.340 -0.000 0.000 0.169 133 L C 2.373 179.240 176.870 -0.006 0.000 1.164 133 L CA 0.963 55.776 54.840 -0.045 0.000 0.858 133 L CB -0.073 41.751 42.059 -0.392 0.000 1.329 133 L HN 0.256 nan 8.230 nan 0.000 0.514 134 F N 1.164 121.171 119.950 0.095 0.000 2.069 134 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 134 F C 2.897 178.733 175.800 0.060 0.000 1.113 134 F CA 1.214 59.251 58.000 0.060 0.000 1.214 134 F CB -1.063 37.955 39.000 0.031 0.000 0.978 134 F HN 0.069 nan 8.300 nan 0.000 0.474 135 R N 0.080 120.733 120.500 0.254 0.000 2.070 135 R HA -0.137 4.203 4.340 -0.000 0.000 0.233 135 R C -0.093 176.297 176.300 0.150 0.000 1.137 135 R CA 1.813 58.027 56.100 0.189 0.000 0.945 135 R CB -1.926 28.505 30.300 0.218 0.000 0.845 135 R HN 0.209 nan 8.270 nan 0.000 0.430 136 P HA -0.149 nan 4.420 nan 0.000 0.216 136 P C 1.586 178.869 177.300 -0.030 0.000 1.157 136 P CA 1.178 64.374 63.100 0.161 0.000 0.880 136 P CB -0.029 31.808 31.700 0.229 0.000 0.791 137 V N -1.142 118.720 119.914 -0.087 0.000 2.295 137 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 137 V C 2.361 178.424 176.094 -0.053 0.000 1.049 137 V CA 1.920 64.128 62.300 -0.153 0.000 1.024 137 V CB -1.048 30.745 31.823 -0.050 0.000 0.648 137 V HN 0.130 nan 8.190 nan 0.000 0.447 138 M N -1.558 118.054 119.600 0.019 0.000 2.296 138 M HA -0.122 4.358 4.480 -0.000 0.000 0.265 138 M C 1.944 178.241 176.300 -0.006 0.000 1.064 138 M CA 1.696 57.007 55.300 0.018 0.000 1.109 138 M CB -0.212 32.416 32.600 0.047 0.000 1.396 138 M HN 0.290 nan 8.290 nan 0.000 0.430 139 M N -0.971 118.622 119.600 -0.012 0.000 2.495 139 M HA 0.159 4.639 4.480 -0.000 0.000 0.237 139 M C 1.015 177.354 176.300 0.065 0.000 1.131 139 M CA 0.307 55.576 55.300 -0.051 0.000 1.032 139 M CB 0.394 32.820 32.600 -0.290 0.000 1.513 139 M HN 0.498 nan 8.290 nan 0.000 0.488 140 G N 1.434 110.239 108.800 0.008 0.000 2.153 140 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.252 140 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.252 140 G C -0.064 174.794 174.900 -0.071 0.000 0.994 140 G CA 0.183 45.259 45.100 -0.041 0.000 0.698 140 G HN 0.753 nan 8.290 nan 0.000 0.521 141 A N -1.892 120.897 122.820 -0.052 0.000 2.532 141 A HA 0.580 4.900 4.320 -0.000 0.000 0.296 141 A C 0.268 177.765 177.584 -0.144 0.000 1.058 141 A CA 0.210 52.144 52.037 -0.171 0.000 0.729 141 A CB 0.073 18.968 19.000 -0.174 0.000 1.285 141 A HN 0.634 nan 8.150 nan 0.000 0.396 142 W N 1.914 123.184 121.300 -0.050 0.000 2.421 142 W HA 0.009 4.669 4.660 -0.000 0.000 0.270 142 W C 2.086 178.422 176.519 -0.304 0.000 1.233 142 W CA 1.020 58.278 57.345 -0.144 0.000 1.226 142 W CB 0.272 29.627 29.460 -0.175 0.000 1.121 142 W HN 0.936 nan 8.180 nan 0.000 0.579 143 G N -0.433 108.290 108.800 -0.129 0.000 2.501 143 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.220 143 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.220 143 G C 0.818 175.590 174.900 -0.214 0.000 1.114 143 G CA 0.691 45.629 45.100 -0.270 0.000 0.757 143 G HN 0.322 nan 8.290 nan 0.000 0.559 144 Y N 0.804 121.162 120.300 0.096 0.000 2.546 144 Y HA 0.489 5.039 4.550 0.000 0.000 0.287 144 Y C 1.973 178.103 175.900 0.382 0.000 1.158 144 Y CA -0.685 57.561 58.100 0.242 0.000 1.307 144 Y CB -0.231 38.350 38.460 0.203 0.000 1.036 144 Y HN 0.245 nan 8.280 nan 0.000 0.532 145 A N 0.784 123.730 122.820 0.209 0.000 2.313 145 A HA 0.419 4.739 4.320 -0.000 0.000 0.261 145 A C -0.160 177.223 177.584 -0.334 0.000 1.090 145 A CA -0.578 51.446 52.037 -0.022 0.000 0.807 145 A CB -0.336 18.585 19.000 -0.132 0.000 1.055 145 A HN 0.291 nan 8.150 nan 0.000 0.492 146 F N 0.489 119.950 119.950 -0.815 0.000 2.371 146 F HA 0.684 5.211 4.527 0.000 0.000 0.329 146 F C -2.371 173.172 175.800 -0.429 0.000 1.107 146 F CA -3.045 54.270 58.000 -1.142 0.000 1.137 146 F CB 0.239 38.367 39.000 -1.454 0.000 1.214 146 F HN 0.290 nan 8.300 nan 0.000 0.536 147 P HA 0.101 nan 4.420 nan 0.000 0.282 147 P C -1.527 175.831 177.300 0.096 0.000 1.249 147 P CA -0.234 62.726 63.100 -0.233 0.000 0.806 147 P CB 0.731 32.149 31.700 -0.470 0.000 0.984 148 Y N 1.256 121.594 120.300 0.064 0.000 2.636 148 Y HA 0.532 5.082 4.550 0.000 0.000 0.341 148 Y C 1.371 177.257 175.900 -0.024 0.000 1.169 148 Y CA -0.362 57.759 58.100 0.036 0.000 1.498 148 Y CB -0.369 38.066 38.460 -0.042 0.000 1.362 148 Y HN 0.459 nan 8.280 nan 0.000 0.494 149 G N 1.280 110.174 108.800 0.157 0.000 2.759 149 G HA2 0.387 4.347 3.960 -0.000 0.000 0.297 149 G HA3 0.387 4.347 3.960 -0.000 0.000 0.297 149 G C 0.288 175.273 174.900 0.141 0.000 1.434 149 G CA -0.777 44.385 45.100 0.103 0.000 0.980 149 G HN 0.443 nan 8.290 nan 0.000 0.531 150 I N -0.308 120.304 120.570 0.070 0.000 2.151 150 I HA -0.191 3.979 4.170 -0.000 0.000 0.243 150 I C 2.030 178.096 176.117 -0.086 0.000 1.080 150 I CA 1.774 63.043 61.300 -0.052 0.000 1.339 150 I CB -0.004 37.861 38.000 -0.225 0.000 1.039 150 I HN 0.635 nan 8.210 nan 0.000 0.409 151 W N 0.312 121.728 121.300 0.193 0.000 2.588 151 W HA -0.057 4.603 4.660 -0.000 0.000 0.277 151 W C 2.939 179.543 176.519 0.142 0.000 1.221 151 W CA 1.049 58.477 57.345 0.139 0.000 1.355 151 W CB -0.725 28.798 29.460 0.105 0.000 1.083 151 W HN 0.101 nan 8.180 nan 0.000 0.581 152 T N -1.664 113.105 114.554 0.358 0.000 2.803 152 T HA -0.332 4.018 4.350 -0.000 0.000 0.269 152 T C 1.699 176.577 174.700 0.297 0.000 1.052 152 T CA 1.768 64.038 62.100 0.284 0.000 1.136 152 T CB -0.944 68.010 68.868 0.143 0.000 0.864 152 T HN 0.392 nan 8.240 nan 0.000 0.467 153 H N 0.891 120.060 119.070 0.165 0.000 2.491 153 H HA 0.099 4.655 4.556 -0.000 0.000 0.290 153 H C 1.887 177.328 175.328 0.189 0.000 1.050 153 H CA 0.719 56.869 56.048 0.170 0.000 1.309 153 H CB -0.506 29.308 29.762 0.086 0.000 1.392 153 H HN 0.319 nan 8.280 nan 0.000 0.554 154 L N 1.487 122.607 121.223 -0.171 0.000 2.179 154 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 154 L C 2.060 178.985 176.870 0.092 0.000 1.096 154 L CA 1.222 55.977 54.840 -0.142 0.000 0.779 154 L CB -0.388 41.620 42.059 -0.084 0.000 0.922 154 L HN 0.129 nan 8.230 nan 0.000 0.443 155 D N -1.526 118.989 120.400 0.192 0.000 2.097 155 D HA -0.269 4.371 4.640 -0.000 0.000 0.195 155 D C 1.850 178.281 176.300 0.220 0.000 0.989 155 D CA 1.106 55.230 54.000 0.205 0.000 0.827 155 D CB -0.346 40.598 40.800 0.240 0.000 0.966 155 D HN 0.400 nan 8.370 nan 0.000 0.456 156 W N 1.744 123.109 121.300 0.109 0.000 2.318 156 W HA -0.276 4.384 4.660 -0.000 0.000 0.313 156 W C 2.209 178.761 176.519 0.055 0.000 1.221 156 W CA 1.634 59.051 57.345 0.119 0.000 1.266 156 W CB -0.419 29.154 29.460 0.189 0.000 1.150 156 W HN -0.225 nan 8.180 nan 0.000 0.496 157 V N 0.218 120.288 119.914 0.260 0.000 2.233 157 V HA -0.387 3.733 4.120 -0.000 0.000 0.247 157 V C 2.406 178.389 176.094 -0.184 0.000 1.050 157 V CA 2.386 64.691 62.300 0.009 0.000 1.010 157 V CB -1.465 30.385 31.823 0.045 0.000 0.637 157 V HN 0.197 nan 8.190 nan 0.000 0.444 158 S N 0.127 115.791 115.700 -0.059 0.000 2.359 158 S HA -0.243 4.227 4.470 -0.000 0.000 0.224 158 S C 1.770 176.374 174.600 0.007 0.000 1.035 158 S CA 2.176 60.368 58.200 -0.013 0.000 1.018 158 S CB -0.644 62.639 63.200 0.137 0.000 0.876 158 S HN 0.722 nan 8.310 nan 0.000 0.448 159 N N 0.312 119.001 118.700 -0.018 0.000 2.120 159 N HA -0.078 4.662 4.740 -0.000 0.000 0.188 159 N C 1.655 177.076 175.510 -0.149 0.000 1.024 159 N CA 1.601 54.632 53.050 -0.032 0.000 0.852 159 N CB -0.207 38.264 38.487 -0.026 0.000 1.003 159 N HN 0.286 nan 8.380 nan 0.000 0.424 160 T N -0.445 113.876 114.554 -0.389 0.000 2.821 160 T HA -0.049 4.301 4.350 -0.000 0.000 0.267 160 T C 1.967 176.528 174.700 -0.231 0.000 1.046 160 T CA 1.165 63.006 62.100 -0.432 0.000 1.139 160 T CB -0.573 67.690 68.868 -1.008 0.000 0.871 160 T HN 0.407 nan 8.240 nan 0.000 0.454 161 G N 0.322 108.890 108.800 -0.386 0.000 2.453 161 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.215 161 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.215 161 G C 1.126 176.008 174.900 -0.030 0.000 1.201 161 G CA 0.385 45.234 45.100 -0.420 0.000 0.784 161 G HN 0.455 nan 8.290 nan 0.000 0.545 162 Y N 1.578 121.893 120.300 0.025 0.000 2.569 162 Y HA -0.024 4.526 4.550 -0.000 0.000 0.293 162 Y C 3.110 179.026 175.900 0.026 0.000 1.144 162 Y CA 1.136 59.269 58.100 0.056 0.000 1.321 162 Y CB -0.638 37.828 38.460 0.010 0.000 0.982 162 Y HN 0.112 nan 8.280 nan 0.000 0.558 163 T N -1.227 113.365 114.554 0.062 0.000 3.007 163 T HA -0.174 4.176 4.350 -0.000 0.000 0.270 163 T C 0.261 174.709 174.700 -0.419 0.000 1.107 163 T CA 1.282 63.243 62.100 -0.230 0.000 1.118 163 T CB -0.365 68.236 68.868 -0.445 0.000 0.889 163 T HN 0.376 nan 8.240 nan 0.000 0.506 164 Y N 0.384 120.829 120.300 0.242 0.000 2.716 164 Y HA 0.486 5.036 4.550 -0.000 0.000 0.260 164 Y C 1.440 177.539 175.900 0.332 0.000 1.141 164 Y CA -0.501 57.772 58.100 0.287 0.000 1.168 164 Y CB 0.051 38.776 38.460 0.441 0.000 1.189 164 Y HN 0.260 nan 8.280 nan 0.000 0.549 165 G N 1.347 110.362 108.800 0.359 0.000 2.525 165 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.248 165 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.248 165 G C -0.403 174.740 174.900 0.405 0.000 1.238 165 G CA -0.298 45.016 45.100 0.356 0.000 0.926 165 G HN 0.385 nan 8.290 nan 0.000 0.574 166 N N 0.989 119.918 118.700 0.382 0.000 2.399 166 N HA 0.330 5.070 4.740 -0.000 0.000 0.259 166 N C 0.932 176.627 175.510 0.308 0.000 1.160 166 N CA -0.215 53.009 53.050 0.291 0.000 0.946 166 N CB 0.025 38.734 38.487 0.371 0.000 1.156 166 N HN 0.485 nan 8.380 nan 0.000 0.489 167 F N 3.341 123.246 119.950 -0.074 0.000 2.449 167 F HA -0.110 4.417 4.527 -0.000 0.000 0.299 167 F C 1.635 177.277 175.800 -0.262 0.000 1.092 167 F CA 1.157 59.063 58.000 -0.156 0.000 1.446 167 F CB -0.100 38.689 39.000 -0.351 0.000 1.084 167 F HN 0.745 nan 8.300 nan 0.000 0.567 168 H N -2.532 116.495 119.070 -0.072 0.000 2.387 168 H HA -0.232 4.324 4.556 0.000 0.000 0.299 168 H C 1.381 176.552 175.328 -0.263 0.000 1.099 168 H CA 1.514 57.469 56.048 -0.155 0.000 1.315 168 H CB -0.251 29.387 29.762 -0.207 0.000 1.380 168 H HN 0.268 nan 8.280 nan 0.000 0.513 169 Y N 0.627 120.979 120.300 0.087 0.000 2.632 169 Y HA -0.081 4.469 4.550 -0.000 0.000 0.301 169 Y C 1.079 176.994 175.900 0.026 0.000 1.172 169 Y CA -0.095 58.121 58.100 0.194 0.000 1.328 169 Y CB -0.215 38.478 38.460 0.388 0.000 1.016 169 Y HN 0.179 nan 8.280 nan 0.000 0.529 170 N N 2.410 120.758 118.700 -0.587 0.000 2.420 170 N HA -0.006 4.734 4.740 -0.000 0.000 0.262 170 N C -1.672 173.358 175.510 -0.800 0.000 1.144 170 N CA -1.732 50.391 53.050 -1.545 0.000 0.952 170 N CB 1.164 38.377 38.487 -2.123 0.000 1.081 170 N HN 0.036 nan 8.380 nan 0.000 0.480 171 P HA -0.178 nan 4.420 nan 0.000 0.215 171 P C 0.853 177.951 177.300 -0.337 0.000 1.157 171 P CA 1.450 64.289 63.100 -0.435 0.000 0.868 171 P CB 0.160 31.358 31.700 -0.838 0.000 0.788 172 A N -0.244 122.321 122.820 -0.425 0.000 1.930 172 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 172 A C 2.480 180.006 177.584 -0.097 0.000 1.175 172 A CA 1.470 53.402 52.037 -0.174 0.000 0.627 172 A CB -2.013 16.922 19.000 -0.108 0.000 0.815 172 A HN 0.253 nan 8.150 nan 0.000 0.443 173 H N -0.392 118.496 119.070 -0.304 0.000 2.387 173 H HA -0.073 4.483 4.556 -0.000 0.000 0.299 173 H C 1.947 177.185 175.328 -0.150 0.000 1.090 173 H CA 1.984 57.920 56.048 -0.186 0.000 1.332 173 H CB -0.143 29.432 29.762 -0.312 0.000 1.386 173 H HN 0.483 nan 8.280 nan 0.000 0.516 174 M N -0.091 119.446 119.600 -0.105 0.000 2.117 174 M HA -0.155 4.325 4.480 -0.000 0.000 0.262 174 M C 2.595 178.784 176.300 -0.186 0.000 1.065 174 M CA 1.409 56.623 55.300 -0.143 0.000 1.114 174 M CB -0.144 32.401 32.600 -0.092 0.000 1.361 174 M HN 0.208 nan 8.290 nan 0.000 0.408 175 I N 0.089 120.546 120.570 -0.189 0.000 2.179 175 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 175 I C 2.730 178.796 176.117 -0.085 0.000 1.088 175 I CA 1.201 62.352 61.300 -0.248 0.000 1.357 175 I CB -0.566 37.138 38.000 -0.493 0.000 1.051 175 I HN 0.255 nan 8.210 nan 0.000 0.409 176 A N 0.971 123.794 122.820 0.005 0.000 1.908 176 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 176 A C 2.300 179.973 177.584 0.148 0.000 1.181 176 A CA 1.648 53.795 52.037 0.183 0.000 0.627 176 A CB -0.870 18.247 19.000 0.195 0.000 0.818 176 A HN 0.412 nan 8.150 nan 0.000 0.445 177 I N -0.460 120.028 120.570 -0.136 0.000 2.315 177 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 177 I C 2.629 178.498 176.117 -0.413 0.000 1.117 177 I CA 1.307 62.385 61.300 -0.369 0.000 1.404 177 I CB -0.240 37.397 38.000 -0.604 0.000 1.071 177 I HN 0.236 nan 8.210 nan 0.000 0.419 178 S N 0.583 116.122 115.700 -0.267 0.000 2.370 178 S HA -0.157 4.313 4.470 -0.000 0.000 0.226 178 S C 1.815 176.319 174.600 -0.160 0.000 1.033 178 S CA 1.514 59.579 58.200 -0.224 0.000 1.011 178 S CB -0.338 62.677 63.200 -0.309 0.000 0.852 178 S HN 0.278 nan 8.310 nan 0.000 0.457 179 F N 0.315 120.214 119.950 -0.086 0.000 2.206 179 F HA 0.090 4.616 4.527 -0.000 0.000 0.298 179 F C 1.812 177.567 175.800 -0.074 0.000 1.090 179 F CA 0.572 58.522 58.000 -0.084 0.000 1.323 179 F CB -0.536 38.390 39.000 -0.123 0.000 1.028 179 F HN 0.135 nan 8.300 nan 0.000 0.492 180 F N -1.191 118.829 119.950 0.117 0.000 2.186 180 F HA -0.190 4.337 4.527 -0.000 0.000 0.299 180 F C 2.160 178.092 175.800 0.220 0.000 1.090 180 F CA 1.131 59.188 58.000 0.095 0.000 1.307 180 F CB -0.695 38.289 39.000 -0.027 0.000 1.019 180 F HN -0.113 nan 8.300 nan 0.000 0.489 181 F N -0.103 119.966 119.950 0.199 0.000 2.163 181 F HA -0.101 4.426 4.527 0.000 0.000 0.297 181 F C 2.584 178.421 175.800 0.062 0.000 1.094 181 F CA 1.303 59.362 58.000 0.099 0.000 1.290 181 F CB -1.708 37.313 39.000 0.036 0.000 1.017 181 F HN -0.156 nan 8.300 nan 0.000 0.483 182 T N -0.013 114.681 114.554 0.232 0.000 2.777 182 T HA -0.185 4.165 4.350 -0.000 0.000 0.266 182 T C 2.041 176.812 174.700 0.118 0.000 1.040 182 T CA 1.308 63.477 62.100 0.115 0.000 1.141 182 T CB -0.433 68.445 68.868 0.017 0.000 0.868 182 T HN 0.253 nan 8.240 nan 0.000 0.444 183 N N 1.563 120.347 118.700 0.141 0.000 2.104 183 N HA -0.139 4.601 4.740 -0.000 0.000 0.190 183 N C 2.076 177.658 175.510 0.119 0.000 1.024 183 N CA 1.612 54.729 53.050 0.110 0.000 0.853 183 N CB -0.232 38.303 38.487 0.081 0.000 1.008 183 N HN 0.391 nan 8.380 nan 0.000 0.424 184 A N 1.199 124.116 122.820 0.162 0.000 1.969 184 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 184 A C 2.204 179.848 177.584 0.101 0.000 1.169 184 A CA 0.894 53.015 52.037 0.140 0.000 0.635 184 A CB -0.626 18.473 19.000 0.164 0.000 0.810 184 A HN 0.396 nan 8.150 nan 0.000 0.445 185 L N -0.159 121.122 121.223 0.097 0.000 2.046 185 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 185 L C 2.517 179.435 176.870 0.080 0.000 1.077 185 L CA 2.348 57.234 54.840 0.077 0.000 0.747 185 L CB -0.917 41.184 42.059 0.070 0.000 0.896 185 L HN 0.292 nan 8.230 nan 0.000 0.432 186 A N -0.696 122.165 122.820 0.068 0.000 1.930 186 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 186 A C 2.223 179.844 177.584 0.063 0.000 1.175 186 A CA 1.660 53.722 52.037 0.042 0.000 0.627 186 A CB -0.943 18.063 19.000 0.010 0.000 0.815 186 A HN 0.490 nan 8.150 nan 0.000 0.443 187 L N -0.227 121.042 121.223 0.077 0.000 2.056 187 L HA -0.031 4.309 4.340 -0.000 0.000 0.207 187 L C 2.649 179.581 176.870 0.103 0.000 1.078 187 L CA 2.070 56.968 54.840 0.097 0.000 0.749 187 L CB -0.804 41.311 42.059 0.093 0.000 0.901 187 L HN 0.339 nan 8.230 nan 0.000 0.433 188 A N -0.548 122.326 122.820 0.089 0.000 1.877 188 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 188 A C 2.263 179.903 177.584 0.094 0.000 1.186 188 A CA 1.907 53.992 52.037 0.080 0.000 0.620 188 A CB -0.899 18.144 19.000 0.072 0.000 0.822 188 A HN 0.469 nan 8.150 nan 0.000 0.443 189 L N -1.499 119.796 121.223 0.120 0.000 2.042 189 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 189 L C 2.704 179.658 176.870 0.141 0.000 1.076 189 L CA 1.882 56.822 54.840 0.167 0.000 0.749 189 L CB -0.686 41.487 42.059 0.190 0.000 0.893 189 L HN 0.621 nan 8.230 nan 0.000 0.432 190 H N 0.054 119.121 119.070 -0.005 0.000 2.299 190 H HA -0.100 4.456 4.556 -0.000 0.000 0.302 190 H C 2.098 177.422 175.328 -0.006 0.000 1.078 190 H CA 1.631 57.652 56.048 -0.044 0.000 1.323 190 H CB -0.445 29.261 29.762 -0.093 0.000 1.381 190 H HN 0.193 nan 8.280 nan 0.000 0.498 191 G N -0.074 108.693 108.800 -0.056 0.000 2.440 191 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 191 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 191 G C 1.908 176.747 174.900 -0.102 0.000 1.154 191 G CA 1.150 46.185 45.100 -0.108 0.000 0.767 191 G HN 0.624 nan 8.290 nan 0.000 0.552 192 A N 0.080 122.876 122.820 -0.039 0.000 1.930 192 A HA 0.125 4.445 4.320 -0.000 0.000 0.217 192 A C 2.334 179.873 177.584 -0.075 0.000 1.175 192 A CA 1.575 53.591 52.037 -0.035 0.000 0.627 192 A CB -0.383 18.629 19.000 0.020 0.000 0.815 192 A HN 0.370 nan 8.150 nan 0.000 0.443 193 L N -0.109 121.082 121.223 -0.053 0.000 1.961 193 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 193 L C 2.506 179.305 176.870 -0.118 0.000 1.072 193 L CA 1.999 56.802 54.840 -0.061 0.000 0.749 193 L CB -0.731 41.365 42.059 0.062 0.000 0.889 193 L HN 0.170 nan 8.230 nan 0.000 0.432 194 V N -0.141 119.667 119.914 -0.176 0.000 2.282 194 V HA -0.353 3.767 4.120 -0.000 0.000 0.249 194 V C 2.580 178.604 176.094 -0.117 0.000 1.057 194 V CA 2.198 64.406 62.300 -0.154 0.000 1.032 194 V CB -0.643 31.043 31.823 -0.229 0.000 0.645 194 V HN 0.443 nan 8.190 nan 0.000 0.447 195 L N 0.708 121.859 121.223 -0.119 0.000 2.083 195 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 195 L C 2.686 179.498 176.870 -0.098 0.000 1.083 195 L CA 1.822 56.608 54.840 -0.092 0.000 0.752 195 L CB -0.773 41.240 42.059 -0.077 0.000 0.899 195 L HN 0.576 nan 8.230 nan 0.000 0.433 196 S N -0.123 115.502 115.700 -0.125 0.000 2.423 196 S HA -0.086 4.384 4.470 -0.000 0.000 0.231 196 S C 2.038 176.552 174.600 -0.144 0.000 1.014 196 S CA 0.749 58.858 58.200 -0.152 0.000 0.965 196 S CB -0.216 62.841 63.200 -0.239 0.000 0.785 196 S HN 0.353 nan 8.310 nan 0.000 0.495 197 A N 1.471 124.216 122.820 -0.124 0.000 1.935 197 A HA 0.618 4.938 4.320 -0.000 0.000 0.214 197 A C 2.388 179.915 177.584 -0.095 0.000 1.178 197 A CA 1.002 52.975 52.037 -0.106 0.000 0.640 197 A CB -1.058 17.902 19.000 -0.066 0.000 0.825 197 A HN 0.767 nan 8.150 nan 0.000 0.447 198 A N -0.467 122.305 122.820 -0.080 0.000 2.016 198 A HA 0.064 4.384 4.320 -0.000 0.000 0.217 198 A C 0.826 178.372 177.584 -0.064 0.000 1.162 198 A CA 0.543 52.541 52.037 -0.065 0.000 0.662 198 A CB -0.089 18.878 19.000 -0.054 0.000 0.812 198 A HN 0.446 nan 8.150 nan 0.000 0.450 199 N N 1.114 119.772 118.700 -0.070 0.000 2.904 199 N HA 0.248 4.988 4.740 -0.000 0.000 0.257 199 N C -2.939 172.528 175.510 -0.072 0.000 1.363 199 N CA -0.865 52.148 53.050 -0.062 0.000 0.856 199 N CB 1.439 39.894 38.487 -0.052 0.000 1.166 199 N HN 0.352 nan 8.380 nan 0.000 0.499 200 P HA 0.099 nan 4.420 nan 0.000 0.286 200 P C -0.101 177.161 177.300 -0.064 0.000 1.293 200 P CA -0.230 62.819 63.100 -0.085 0.000 0.770 200 P CB 1.228 32.868 31.700 -0.100 0.000 1.206 201 E N 0.096 120.262 120.200 -0.058 0.000 2.465 201 E HA -0.036 4.314 4.350 -0.000 0.000 0.260 201 E C 0.015 176.593 176.600 -0.035 0.000 0.980 201 E CA 0.302 56.678 56.400 -0.041 0.000 0.927 201 E CB 0.049 29.730 29.700 -0.032 0.000 0.934 201 E HN 0.220 nan 8.360 nan 0.000 0.459 202 K N 1.402 121.784 120.400 -0.029 0.000 2.472 202 K HA -0.158 4.162 4.320 -0.000 0.000 0.269 202 K C 1.050 177.637 176.600 -0.022 0.000 1.056 202 K CA 0.983 57.256 56.287 -0.024 0.000 1.158 202 K CB -0.185 32.304 32.500 -0.019 0.000 0.821 202 K HN 0.903 nan 8.250 nan 0.000 0.486 203 G N 2.251 111.037 108.800 -0.023 0.000 2.241 203 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.244 203 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.244 203 G C 0.068 174.954 174.900 -0.024 0.000 0.998 203 G CA 0.140 45.227 45.100 -0.020 0.000 0.621 203 G HN 0.522 nan 8.290 nan 0.000 0.519 204 K N 1.317 121.698 120.400 -0.031 0.000 2.102 204 K HA 0.486 4.806 4.320 -0.000 0.000 0.244 204 K C 0.647 177.219 176.600 -0.046 0.000 1.021 204 K CA -0.064 56.200 56.287 -0.038 0.000 0.913 204 K CB 0.547 33.019 32.500 -0.047 0.000 1.062 204 K HN 0.617 nan 8.250 nan 0.000 0.485 205 E N 1.020 121.188 120.200 -0.053 0.000 2.283 205 E HA 0.167 4.517 4.350 -0.000 0.000 0.271 205 E C -0.381 176.166 176.600 -0.089 0.000 1.031 205 E CA -0.626 55.740 56.400 -0.057 0.000 0.868 205 E CB 0.845 30.519 29.700 -0.042 0.000 1.094 205 E HN 0.338 nan 8.360 nan 0.000 0.401 206 M N 2.585 122.138 119.600 -0.078 0.000 2.255 206 M HA -0.046 4.434 4.480 -0.000 0.000 0.356 206 M C 0.442 176.654 176.300 -0.147 0.000 1.338 206 M CA 0.592 55.835 55.300 -0.094 0.000 0.962 206 M CB 0.247 32.811 32.600 -0.061 0.000 1.877 206 M HN 0.403 nan 8.290 nan 0.000 0.463 207 R N 1.801 122.176 120.500 -0.208 0.000 2.652 207 R HA 0.390 4.730 4.340 -0.000 0.000 0.271 207 R C 0.287 176.517 176.300 -0.116 0.000 1.129 207 R CA -0.129 55.746 56.100 -0.375 0.000 1.200 207 R CB 0.088 30.160 30.300 -0.381 0.000 1.146 207 R HN 0.724 nan 8.270 nan 0.000 0.581 208 T N -2.840 111.768 114.554 0.090 0.000 2.938 208 T HA 0.350 4.700 4.350 -0.000 0.000 0.285 208 T C -1.868 172.932 174.700 0.166 0.000 1.028 208 T CA -1.788 60.412 62.100 0.167 0.000 1.005 208 T CB 2.047 71.051 68.868 0.225 0.000 1.157 208 T HN 0.239 nan 8.240 nan 0.000 0.550 209 P HA -0.004 nan 4.420 nan 0.000 0.225 209 P C 0.267 177.618 177.300 0.085 0.000 1.148 209 P CA 0.912 64.062 63.100 0.084 0.000 0.779 209 P CB -0.027 31.707 31.700 0.057 0.000 0.780 210 D N -0.655 119.792 120.400 0.078 0.000 2.117 210 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 210 D C 1.863 178.161 176.300 -0.004 0.000 0.982 210 D CA 1.222 55.227 54.000 0.009 0.000 0.828 210 D CB -1.093 39.676 40.800 -0.051 0.000 0.967 210 D HN 0.326 nan 8.370 nan 0.000 0.464 211 H N 0.600 119.696 119.070 0.043 0.000 2.421 211 H HA 0.000 4.556 4.556 -0.000 0.000 0.298 211 H C 1.834 177.224 175.328 0.105 0.000 1.087 211 H CA 1.224 57.307 56.048 0.059 0.000 1.330 211 H CB 0.094 29.875 29.762 0.032 0.000 1.388 211 H HN 0.263 nan 8.280 nan 0.000 0.526 212 E N 0.183 120.509 120.200 0.209 0.000 2.047 212 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 212 E C 1.535 178.278 176.600 0.237 0.000 0.987 212 E CA 1.120 57.645 56.400 0.208 0.000 0.799 212 E CB 0.078 29.860 29.700 0.136 0.000 0.752 212 E HN 0.506 nan 8.360 nan 0.000 0.449 213 D N 0.294 120.775 120.400 0.134 0.000 2.117 213 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 213 D C 2.028 178.388 176.300 0.101 0.000 0.987 213 D CA 1.407 55.458 54.000 0.085 0.000 0.829 213 D CB -0.466 40.344 40.800 0.016 0.000 0.961 213 D HN 0.105 nan 8.370 nan 0.000 0.460 214 T N 0.732 115.338 114.554 0.087 0.000 2.720 214 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 214 T C 1.736 176.492 174.700 0.093 0.000 1.037 214 T CA 0.775 62.911 62.100 0.060 0.000 1.144 214 T CB -0.521 68.361 68.868 0.023 0.000 0.864 214 T HN 0.120 nan 8.240 nan 0.000 0.444 215 F N 1.013 120.988 119.950 0.041 0.000 2.095 215 F HA -0.064 4.463 4.527 -0.000 0.000 0.298 215 F C 1.795 177.558 175.800 -0.062 0.000 1.104 215 F CA 1.063 59.067 58.000 0.006 0.000 1.232 215 F CB -0.541 38.486 39.000 0.045 0.000 0.987 215 F HN 0.095 nan 8.300 nan 0.000 0.475 216 F N 0.580 120.506 119.950 -0.040 0.000 2.325 216 F HA 0.003 4.530 4.527 -0.000 0.000 0.299 216 F C 2.411 178.119 175.800 -0.153 0.000 1.090 216 F CA 1.074 58.984 58.000 -0.149 0.000 1.392 216 F CB -0.274 38.717 39.000 -0.015 0.000 1.053 216 F HN -0.158 nan 8.300 nan 0.000 0.521 217 R N -0.364 120.137 120.500 0.001 0.000 2.119 217 R HA -0.090 4.250 4.340 -0.000 0.000 0.222 217 R C 1.561 177.810 176.300 -0.085 0.000 1.088 217 R CA 1.212 57.304 56.100 -0.012 0.000 0.984 217 R CB -0.341 29.960 30.300 0.002 0.000 0.884 217 R HN 0.183 nan 8.270 nan 0.000 0.447 218 D N 0.880 121.188 120.400 -0.154 0.000 2.117 218 D HA -0.124 4.516 4.640 -0.000 0.000 0.198 218 D C 1.800 177.942 176.300 -0.264 0.000 0.982 218 D CA 0.816 54.709 54.000 -0.177 0.000 0.828 218 D CB -0.017 40.680 40.800 -0.171 0.000 0.967 218 D HN 0.017 nan 8.370 nan 0.000 0.464 219 L N 0.285 121.225 121.223 -0.471 0.000 2.027 219 L HA -0.098 4.242 4.340 -0.000 0.000 0.206 219 L C 1.850 178.535 176.870 -0.310 0.000 1.074 219 L CA 1.379 55.902 54.840 -0.528 0.000 0.745 219 L CB 0.005 41.467 42.059 -0.994 0.000 0.898 219 L HN 0.074 nan 8.230 nan 0.000 0.433 220 V N -4.666 115.118 119.914 -0.216 0.000 3.330 220 V HA 0.596 4.716 4.120 -0.000 0.000 0.309 220 V C 1.072 177.193 176.094 0.045 0.000 1.481 220 V CA 0.172 62.447 62.300 -0.043 0.000 1.068 220 V CB -0.217 31.643 31.823 0.063 0.000 0.935 220 V HN 0.486 nan 8.190 nan 0.000 0.453 221 G N -0.047 108.770 108.800 0.028 0.000 2.143 221 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.248 221 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.248 221 G C -0.348 174.668 174.900 0.195 0.000 0.991 221 G CA 0.830 45.975 45.100 0.075 0.000 0.689 221 G HN 1.520 nan 8.290 nan 0.000 0.522 222 Y N -0.464 119.875 120.300 0.065 0.000 2.565 222 Y HA 0.598 5.148 4.550 -0.000 0.000 0.330 222 Y C -1.015 174.968 175.900 0.139 0.000 1.150 222 Y CA -0.557 57.590 58.100 0.078 0.000 1.055 222 Y CB 1.498 39.991 38.460 0.055 0.000 1.337 222 Y HN 0.624 nan 8.280 nan 0.000 0.457 223 S N 5.715 120.862 115.700 -0.921 0.000 2.614 223 S HA 0.420 4.890 4.470 -0.000 0.000 0.288 223 S C -0.027 173.940 174.600 -1.055 0.000 1.137 223 S CA -0.638 57.173 58.200 -0.648 0.000 0.992 223 S CB 1.052 64.109 63.200 -0.238 0.000 1.026 223 S HN 0.852 nan 8.310 nan 0.000 0.486 224 I N 4.181 124.369 120.570 -0.638 0.000 3.059 224 I HA 0.290 4.460 4.170 -0.000 0.000 0.270 224 I C 0.885 176.892 176.117 -0.184 0.000 1.238 224 I CA 1.336 62.457 61.300 -0.298 0.000 1.478 224 I CB -0.334 37.641 38.000 -0.043 0.000 1.097 224 I HN 1.013 nan 8.210 nan 0.000 0.455 225 G N 0.018 108.702 108.800 -0.194 0.000 2.690 225 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.686 225 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.686 225 G C 0.506 175.362 174.900 -0.073 0.000 1.277 225 G CA -0.082 44.957 45.100 -0.101 0.000 0.799 225 G HN 0.314 nan 8.290 nan 0.000 0.613 226 T N -1.174 113.372 114.554 -0.012 0.000 2.833 226 T HA -0.074 4.276 4.350 -0.000 0.000 0.269 226 T C 2.422 177.186 174.700 0.107 0.000 1.054 226 T CA 2.301 64.430 62.100 0.050 0.000 1.135 226 T CB -0.071 68.861 68.868 0.106 0.000 0.869 226 T HN 1.325 nan 8.240 nan 0.000 0.466 227 L N 1.693 122.955 121.223 0.064 0.000 2.102 227 L HA 0.424 4.763 4.340 -0.000 0.000 0.202 227 L C 2.750 179.637 176.870 0.028 0.000 1.076 227 L CA 1.831 56.718 54.840 0.078 0.000 0.761 227 L CB -1.194 40.882 42.059 0.029 0.000 0.921 227 L HN 0.335 nan 8.230 nan 0.000 0.444 228 G N -0.029 108.760 108.800 -0.018 0.000 2.469 228 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.219 228 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.219 228 G C 1.606 176.447 174.900 -0.098 0.000 1.150 228 G CA 1.132 46.209 45.100 -0.037 0.000 0.763 228 G HN 0.414 nan 8.290 nan 0.000 0.561 229 I N 0.511 120.958 120.570 -0.206 0.000 2.361 229 I HA -0.095 4.075 4.170 -0.000 0.000 0.251 229 I C 2.367 178.216 176.117 -0.448 0.000 1.133 229 I CA 1.262 62.339 61.300 -0.371 0.000 1.413 229 I CB -0.290 37.377 38.000 -0.554 0.000 1.073 229 I HN 0.320 nan 8.210 nan 0.000 0.424 230 H N -0.721 118.219 119.070 -0.217 0.000 2.482 230 H HA 0.129 4.685 4.556 -0.000 0.000 0.286 230 H C 2.212 177.474 175.328 -0.110 0.000 1.017 230 H CA 0.810 56.747 56.048 -0.184 0.000 1.322 230 H CB -0.004 29.667 29.762 -0.150 0.000 1.426 230 H HN 0.210 nan 8.280 nan 0.000 0.546 231 R N 0.030 120.534 120.500 0.007 0.000 2.090 231 R HA -0.065 4.275 4.340 -0.000 0.000 0.228 231 R C 1.921 178.211 176.300 -0.018 0.000 1.110 231 R CA 0.843 56.944 56.100 0.002 0.000 0.973 231 R CB -0.293 30.009 30.300 0.003 0.000 0.869 231 R HN 0.206 nan 8.270 nan 0.000 0.440 232 L N 0.660 121.856 121.223 -0.044 0.000 2.027 232 L HA -0.005 4.335 4.340 -0.000 0.000 0.206 232 L C 2.185 179.033 176.870 -0.036 0.000 1.074 232 L CA 2.118 56.937 54.840 -0.035 0.000 0.745 232 L CB -1.029 40.998 42.059 -0.053 0.000 0.898 232 L HN 0.159 nan 8.230 nan 0.000 0.433 233 G N -0.382 108.376 108.800 -0.071 0.000 2.440 233 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.218 233 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.218 233 G C 1.590 176.472 174.900 -0.030 0.000 1.154 233 G CA 1.030 46.099 45.100 -0.051 0.000 0.767 233 G HN 0.415 nan 8.290 nan 0.000 0.552 234 L N -0.093 121.116 121.223 -0.022 0.000 2.046 234 L HA 0.087 4.427 4.340 -0.000 0.000 0.208 234 L C 2.607 179.431 176.870 -0.077 0.000 1.077 234 L CA 1.460 56.285 54.840 -0.026 0.000 0.747 234 L CB -0.581 41.485 42.059 0.012 0.000 0.896 234 L HN 0.166 nan 8.230 nan 0.000 0.432 235 L N -1.097 120.088 121.223 -0.064 0.000 2.046 235 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 235 L C 2.386 179.180 176.870 -0.126 0.000 1.077 235 L CA 1.639 56.421 54.840 -0.096 0.000 0.747 235 L CB -0.504 41.529 42.059 -0.042 0.000 0.896 235 L HN 0.253 nan 8.230 nan 0.000 0.432 236 L N -1.768 119.434 121.223 -0.035 0.000 2.046 236 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 236 L C 2.517 179.310 176.870 -0.128 0.000 1.077 236 L CA 1.350 56.213 54.840 0.038 0.000 0.747 236 L CB -0.698 41.435 42.059 0.123 0.000 0.896 236 L HN 0.224 nan 8.230 nan 0.000 0.432 237 S N 0.236 115.852 115.700 -0.141 0.000 2.348 237 S HA -0.136 4.334 4.470 -0.000 0.000 0.221 237 S C 1.954 176.392 174.600 -0.270 0.000 1.033 237 S CA 1.255 59.337 58.200 -0.197 0.000 1.010 237 S CB -0.367 62.770 63.200 -0.105 0.000 0.891 237 S HN 0.303 nan 8.310 nan 0.000 0.442 238 L N 1.154 122.193 121.223 -0.308 0.000 2.141 238 L HA -0.057 4.283 4.340 -0.000 0.000 0.209 238 L C 2.480 179.165 176.870 -0.308 0.000 1.094 238 L CA 0.845 55.419 54.840 -0.443 0.000 0.763 238 L CB -0.711 40.850 42.059 -0.829 0.000 0.908 238 L HN 0.272 nan 8.230 nan 0.000 0.437 239 S N 0.232 115.697 115.700 -0.391 0.000 2.368 239 S HA -0.098 4.372 4.470 -0.000 0.000 0.224 239 S C 2.275 176.691 174.600 -0.306 0.000 1.029 239 S CA 1.107 59.020 58.200 -0.477 0.000 0.988 239 S CB -0.192 62.306 63.200 -1.169 0.000 0.838 239 S HN 0.482 nan 8.310 nan 0.000 0.462 240 A N 1.085 123.658 122.820 -0.412 0.000 1.908 240 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 240 A C 2.277 179.772 177.584 -0.149 0.000 1.181 240 A CA 1.647 53.447 52.037 -0.394 0.000 0.627 240 A CB -0.806 17.461 19.000 -1.222 0.000 0.818 240 A HN 0.364 nan 8.150 nan 0.000 0.445 241 V N -1.585 118.264 119.914 -0.108 0.000 2.591 241 V HA -0.134 3.986 4.120 -0.000 0.000 0.249 241 V C 2.175 178.368 176.094 0.164 0.000 1.053 241 V CA 1.620 63.990 62.300 0.117 0.000 1.068 241 V CB -0.846 31.058 31.823 0.135 0.000 0.689 241 V HN 0.628 nan 8.190 nan 0.000 0.462 242 F N 0.662 120.617 119.950 0.007 0.000 2.084 242 F HA -0.152 4.375 4.527 0.000 0.000 0.296 242 F C 1.995 177.698 175.800 -0.162 0.000 1.111 242 F CA 1.736 59.690 58.000 -0.077 0.000 1.224 242 F CB -0.363 38.516 39.000 -0.202 0.000 0.991 242 F HN 0.146 nan 8.300 nan 0.000 0.471 243 F N 0.274 120.261 119.950 0.062 0.000 2.293 243 F HA -0.125 4.402 4.527 -0.000 0.000 0.300 243 F C 2.595 178.383 175.800 -0.020 0.000 1.086 243 F CA 1.318 59.313 58.000 -0.007 0.000 1.375 243 F CB -1.019 38.042 39.000 0.101 0.000 1.045 243 F HN -0.080 nan 8.300 nan 0.000 0.516 244 S N -0.056 115.763 115.700 0.198 0.000 2.355 244 S HA -0.149 4.321 4.470 -0.000 0.000 0.222 244 S C 2.421 177.090 174.600 0.115 0.000 1.031 244 S CA 1.037 59.358 58.200 0.203 0.000 0.993 244 S CB -0.679 62.690 63.200 0.282 0.000 0.859 244 S HN 0.361 nan 8.310 nan 0.000 0.453 245 A N 1.275 124.105 122.820 0.018 0.000 1.902 245 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 245 A C 2.123 179.647 177.584 -0.100 0.000 1.181 245 A CA 1.286 53.305 52.037 -0.029 0.000 0.623 245 A CB -0.699 18.242 19.000 -0.097 0.000 0.818 245 A HN 0.403 nan 8.150 nan 0.000 0.443 246 L N 0.482 121.549 121.223 -0.260 0.000 2.046 246 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 246 L C 2.736 179.567 176.870 -0.065 0.000 1.077 246 L CA 2.384 57.075 54.840 -0.248 0.000 0.747 246 L CB -0.807 41.017 42.059 -0.392 0.000 0.896 246 L HN 0.666 nan 8.230 nan 0.000 0.432 247 C N -0.912 118.389 119.300 0.001 0.000 2.419 247 C HA -0.125 4.335 4.460 -0.000 0.000 0.281 247 C C 2.427 177.473 174.990 0.094 0.000 1.336 247 C CA 0.639 59.658 59.018 0.001 0.000 1.770 247 C CB -0.866 26.908 27.740 0.057 0.000 1.929 247 C HN 0.595 nan 8.230 nan 0.000 0.509 248 M N 0.142 119.833 119.600 0.152 0.000 2.466 248 M HA 0.242 4.722 4.480 -0.000 0.000 0.265 248 M C 2.090 178.492 176.300 0.170 0.000 1.122 248 M CA 0.818 56.248 55.300 0.217 0.000 1.157 248 M CB -0.943 31.805 32.600 0.246 0.000 1.352 248 M HN 0.470 nan 8.290 nan 0.000 0.464 249 I N 1.365 122.001 120.570 0.110 0.000 2.676 249 I HA -0.215 3.955 4.170 -0.000 0.000 0.259 249 I C 2.010 178.183 176.117 0.093 0.000 1.194 249 I CA 0.823 62.180 61.300 0.095 0.000 1.473 249 I CB 0.147 38.172 38.000 0.042 0.000 1.096 249 I HN 0.189 nan 8.210 nan 0.000 0.443 250 I N -2.705 117.925 120.570 0.099 0.000 3.059 250 I HA 0.040 4.210 4.170 -0.000 0.000 0.270 250 I C 0.494 176.744 176.117 0.223 0.000 1.238 250 I CA 0.278 61.661 61.300 0.137 0.000 1.478 250 I CB -0.722 37.348 38.000 0.117 0.000 1.097 250 I HN -0.079 nan 8.210 nan 0.000 0.455 251 T N 2.585 117.273 114.554 0.223 0.000 2.761 251 T HA 0.462 4.812 4.350 -0.000 0.000 0.296 251 T C 1.049 175.810 174.700 0.103 0.000 0.934 251 T CA 0.622 62.834 62.100 0.188 0.000 1.091 251 T CB 1.121 70.116 68.868 0.211 0.000 0.896 251 T HN 0.667 nan 8.240 nan 0.000 0.515 252 G N 2.909 111.787 108.800 0.131 0.000 2.179 252 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.260 252 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.260 252 G C 0.865 175.851 174.900 0.143 0.000 0.977 252 G CA 1.097 46.320 45.100 0.205 0.000 0.641 252 G HN 0.914 nan 8.290 nan 0.000 0.533 253 T N -1.673 112.980 114.554 0.164 0.000 3.397 253 T HA 0.393 4.743 4.350 -0.000 0.000 0.233 253 T C 2.471 177.289 174.700 0.197 0.000 0.969 253 T CA 1.129 63.313 62.100 0.139 0.000 1.316 253 T CB -0.397 68.529 68.868 0.095 0.000 1.175 253 T HN 0.950 nan 8.240 nan 0.000 0.381 254 I N -3.340 117.334 120.570 0.172 0.000 3.427 254 I HA 0.411 4.581 4.170 -0.000 0.000 0.288 254 I C 0.561 176.760 176.117 0.137 0.000 1.249 254 I CA -0.412 60.982 61.300 0.157 0.000 1.421 254 I CB 0.294 38.374 38.000 0.134 0.000 1.086 254 I HN 0.298 nan 8.210 nan 0.000 0.448 255 W N 2.706 123.938 121.300 -0.114 0.000 2.830 255 W HA 0.333 4.993 4.660 0.000 0.000 0.335 255 W C -1.400 174.954 176.519 -0.275 0.000 1.043 255 W CA -0.889 56.218 57.345 -0.396 0.000 1.239 255 W CB 2.042 31.146 29.460 -0.592 0.000 1.378 255 W HN 0.151 nan 8.180 nan 0.000 0.456 256 F N 1.169 120.777 119.950 -0.571 0.000 2.856 256 F HA 0.370 4.897 4.527 0.000 0.000 0.338 256 F C 0.316 175.942 175.800 -0.290 0.000 1.100 256 F CA -0.550 57.334 58.000 -0.194 0.000 1.150 256 F CB -0.306 38.632 39.000 -0.103 0.000 1.101 256 F HN -0.142 nan 8.300 nan 0.000 0.548 257 D N 0.854 120.679 120.400 -0.957 0.000 2.511 257 D HA 0.144 4.784 4.640 -0.000 0.000 0.276 257 D C 0.072 176.310 176.300 -0.104 0.000 1.220 257 D CA -0.194 53.475 54.000 -0.551 0.000 1.077 257 D CB 0.491 40.783 40.800 -0.847 0.000 1.126 257 D HN 0.054 nan 8.370 nan 0.000 0.583 258 Q N -0.025 119.828 119.800 0.088 0.000 2.289 258 Q HA -0.027 4.313 4.340 -0.000 0.000 0.273 258 Q C 0.817 177.117 176.000 0.499 0.000 1.029 258 Q CA 0.168 56.147 55.803 0.293 0.000 0.896 258 Q CB 0.615 29.487 28.738 0.222 0.000 1.182 258 Q HN 0.551 nan 8.270 nan 0.000 0.385 259 W N 2.090 123.731 121.300 0.568 0.000 2.350 259 W HA -0.194 4.466 4.660 0.000 0.000 0.289 259 W C 2.045 178.825 176.519 0.435 0.000 1.215 259 W CA 0.801 58.395 57.345 0.415 0.000 1.236 259 W CB 0.034 29.586 29.460 0.153 0.000 1.130 259 W HN 0.545 nan 8.180 nan 0.000 0.541 260 V N 0.699 120.923 119.914 0.517 0.000 2.407 260 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 260 V C 1.698 178.014 176.094 0.371 0.000 1.055 260 V CA 2.457 64.865 62.300 0.179 0.000 1.049 260 V CB -0.489 31.149 31.823 -0.309 0.000 0.662 260 V HN 0.033 nan 8.190 nan 0.000 0.455 261 D N -1.102 119.533 120.400 0.391 0.000 2.178 261 D HA -0.219 4.421 4.640 -0.000 0.000 0.201 261 D C 1.606 178.177 176.300 0.452 0.000 0.980 261 D CA 1.511 55.735 54.000 0.373 0.000 0.842 261 D CB -0.384 40.617 40.800 0.335 0.000 0.948 261 D HN 0.799 nan 8.370 nan 0.000 0.472 262 W N 0.657 122.127 121.300 0.283 0.000 2.331 262 W HA -0.234 4.426 4.660 -0.000 0.000 0.291 262 W C 1.390 177.963 176.519 0.090 0.000 1.214 262 W CA 1.228 58.498 57.345 -0.125 0.000 1.228 262 W CB -0.628 28.352 29.460 -0.799 0.000 1.135 262 W HN -0.006 nan 8.180 nan 0.000 0.537 263 W N 0.581 122.038 121.300 0.262 0.000 2.611 263 W HA -0.057 4.603 4.660 -0.000 0.000 0.251 263 W C 2.358 178.782 176.519 -0.158 0.000 1.265 263 W CA 1.159 58.512 57.345 0.012 0.000 1.295 263 W CB -0.808 28.760 29.460 0.180 0.000 1.129 263 W HN 0.022 nan 8.180 nan 0.000 0.630 264 Q N 0.258 120.133 119.800 0.125 0.000 2.181 264 Q HA -0.230 4.110 4.340 -0.000 0.000 0.205 264 Q C 2.238 178.233 176.000 -0.008 0.000 0.980 264 Q CA 1.837 57.680 55.803 0.067 0.000 0.862 264 Q CB -0.858 27.938 28.738 0.097 0.000 0.905 264 Q HN 0.636 nan 8.270 nan 0.000 0.429 265 W N 0.339 121.558 121.300 -0.135 0.000 2.304 265 W HA -0.277 4.383 4.660 -0.000 0.000 0.315 265 W C 1.562 178.077 176.519 -0.006 0.000 1.233 265 W CA 0.787 58.039 57.345 -0.154 0.000 1.261 265 W CB -1.425 27.825 29.460 -0.350 0.000 1.150 265 W HN 0.350 nan 8.180 nan 0.000 0.494 266 W N 2.478 122.996 121.300 -1.303 0.000 2.355 266 W HA -0.202 4.458 4.660 -0.000 0.000 0.309 266 W C 2.207 178.591 176.519 -0.224 0.000 1.206 266 W CA 2.733 59.431 57.345 -1.078 0.000 1.284 266 W CB -0.692 28.097 29.460 -1.117 0.000 1.145 266 W HN -0.202 nan 8.180 nan 0.000 0.502 267 V N 1.706 121.573 119.914 -0.079 0.000 2.490 267 V HA -0.266 3.854 4.120 -0.000 0.000 0.250 267 V C 2.252 178.336 176.094 -0.015 0.000 1.061 267 V CA 1.815 64.075 62.300 -0.068 0.000 1.064 267 V CB -0.878 30.935 31.823 -0.017 0.000 0.670 267 V HN 0.008 nan 8.190 nan 0.000 0.461 268 K N 0.068 120.435 120.400 -0.055 0.000 2.487 268 K HA 0.198 4.518 4.320 -0.000 0.000 0.192 268 K C 0.605 177.055 176.600 -0.251 0.000 1.027 268 K CA -0.023 56.210 56.287 -0.090 0.000 1.054 268 K CB -0.311 32.160 32.500 -0.049 0.000 0.824 268 K HN 0.405 nan 8.250 nan 0.000 0.510 269 L N 2.582 123.543 121.223 -0.437 0.000 2.628 269 L HA -0.079 4.261 4.340 -0.000 0.000 0.274 269 L C -1.255 174.836 176.870 -1.298 0.000 1.209 269 L CA -0.853 53.318 54.840 -1.115 0.000 0.930 269 L CB -0.084 40.875 42.059 -1.834 0.000 1.183 269 L HN -0.064 nan 8.230 nan 0.000 0.492 270 P HA -0.269 nan 4.420 nan 0.000 0.219 270 P C 1.178 178.222 177.300 -0.427 0.000 1.159 270 P CA 2.124 64.919 63.100 -0.508 0.000 0.944 270 P CB -0.128 31.440 31.700 -0.220 0.000 0.792 271 W N -0.967 120.110 121.300 -0.372 0.000 2.336 271 W HA -0.137 4.523 4.660 -0.000 0.000 0.277 271 W C 1.261 177.685 176.519 -0.158 0.000 1.211 271 W CA 0.950 58.114 57.345 -0.303 0.000 1.187 271 W CB -1.886 27.349 29.460 -0.375 0.000 1.132 271 W HN 0.260 nan 8.180 nan 0.000 0.562 272 W N -1.946 119.184 121.300 -0.283 0.000 2.355 272 W HA 0.643 5.303 4.660 -0.000 0.000 0.303 272 W C 1.664 178.049 176.519 -0.223 0.000 0.939 272 W CA -0.908 56.321 57.345 -0.193 0.000 1.377 272 W CB -1.184 28.164 29.460 -0.187 0.000 1.048 272 W HN -0.080 nan 8.180 nan 0.000 0.542 273 A N 1.924 124.780 122.820 0.060 0.000 1.958 273 A HA -0.232 4.088 4.320 -0.000 0.000 0.221 273 A C 0.865 178.456 177.584 0.012 0.000 1.178 273 A CA 1.963 54.013 52.037 0.023 0.000 0.642 273 A CB -0.845 18.091 19.000 -0.105 0.000 0.816 273 A HN 0.332 nan 8.150 nan 0.000 0.453 274 N N -0.420 118.286 118.700 0.009 0.000 3.114 274 N HA 0.489 5.229 4.740 -0.000 0.000 0.289 274 N C -1.270 174.254 175.510 0.023 0.000 1.519 274 N CA 0.090 53.145 53.050 0.009 0.000 1.026 274 N CB 0.595 39.081 38.487 -0.002 0.000 1.306 274 N HN 0.356 nan 8.380 nan 0.000 0.495 275 I N 0.718 121.304 120.570 0.027 0.000 2.468 275 I HA 0.385 4.555 4.170 -0.000 0.000 0.285 275 I C -2.148 173.975 176.117 0.009 0.000 1.039 275 I CA -2.058 59.259 61.300 0.028 0.000 1.074 275 I CB 1.915 39.945 38.000 0.050 0.000 1.228 275 I HN -0.014 nan 8.210 nan 0.000 0.436 276 P HA 0.304 nan 4.420 nan 0.000 0.267 276 P C 0.306 177.603 177.300 -0.005 0.000 1.200 276 P CA 0.584 63.684 63.100 -0.000 0.000 0.772 276 P CB 0.566 32.267 31.700 0.002 0.000 0.855 277 G N 0.321 109.115 108.800 -0.010 0.000 2.631 277 G HA2 0.392 4.352 3.960 -0.000 0.000 0.504 277 G HA3 0.392 4.352 3.960 -0.000 0.000 0.504 277 G C 0.094 174.980 174.900 -0.024 0.000 1.306 277 G CA -0.207 44.885 45.100 -0.013 0.000 0.897 277 G HN 1.104 nan 8.290 nan 0.000 0.520 278 G N -1.513 107.272 108.800 -0.025 0.000 2.520 278 G HA2 0.035 3.995 3.960 -0.000 0.000 0.248 278 G HA3 0.035 3.995 3.960 -0.000 0.000 0.248 278 G C 0.838 175.719 174.900 -0.031 0.000 1.161 278 G CA 0.866 45.945 45.100 -0.035 0.000 0.946 278 G HN 1.700 nan 8.290 nan 0.000 0.565 279 I N 0.914 121.461 120.570 -0.039 0.000 3.971 279 I HA 0.177 4.347 4.170 -0.000 0.000 0.303 279 I C 1.557 177.657 176.117 -0.028 0.000 1.233 279 I CA 0.712 61.994 61.300 -0.030 0.000 1.346 279 I CB -0.386 37.595 38.000 -0.032 0.000 1.273 279 I HN 0.421 nan 8.210 nan 0.000 0.448 280 N N 1.292 119.968 118.700 -0.040 0.000 2.235 280 N HA 0.237 4.977 4.740 -0.000 0.000 0.209 280 N C 0.604 176.096 175.510 -0.030 0.000 1.122 280 N CA 0.247 53.276 53.050 -0.034 0.000 0.845 280 N CB 1.488 39.948 38.487 -0.045 0.000 1.004 280 N HN 0.300 nan 8.380 nan 0.000 0.499 281 G N 0.000 108.783 108.800 -0.028 0.000 5.446 281 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 281 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 281 G CA 0.000 45.088 45.100 -0.019 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925