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 2zdq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVLLIAGGV SPEHEVSLLS AEGVLRHIPF PTDLAVIAQD GRWLLGEKAL DATA SEQUENCE TALEAKAAPE GEHPFPPPLS WERYDVVFPL LHGRFGEDGT VQGFLELLGK DATA SEQUENCE PYVGAGVAAS ALCMDKDLSK RVLAQAGVPV VPWVAVRKGE PPVVPFDPPF DATA SEQUENCE FVKPANTGSS VGISRVERFQ DLEAALALAF RYDEKAVVEK ALSPVRELEV DATA SEQUENCE GVLGNVFGEA SPVGEVRYEA PFYDYETKYT PGRAELLIPA PLDPGTQETV DATA SEQUENCE QELALKAYKV LGVRGMARVD FFLAEGELYL NELNTIPGFT PTSMYPRLFE DATA SEQUENCE AGGVAYPELL RRLVELALT 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 0.000 176.320 176.300 0.034 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 R N 3.220 123.737 120.500 0.030 0.000 2.575 2 R HA 0.922 5.262 4.340 0.000 0.000 0.293 2 R C -1.745 174.682 176.300 0.211 0.000 0.983 2 R CA -0.657 55.514 56.100 0.118 0.000 0.887 2 R CB 1.949 32.285 30.300 0.061 0.000 1.184 2 R HN 0.566 nan 8.270 nan 0.000 0.445 3 V N 5.252 125.301 119.914 0.225 0.000 2.472 3 V HA 0.414 4.534 4.120 0.000 0.000 0.290 3 V C -0.596 175.593 176.094 0.158 0.000 1.037 3 V CA -0.882 61.534 62.300 0.194 0.000 0.908 3 V CB 1.539 33.456 31.823 0.156 0.000 0.985 3 V HN 0.604 nan 8.190 nan 0.000 0.454 4 L N 5.484 126.698 121.223 -0.015 0.000 2.280 4 L HA 0.598 4.939 4.340 0.000 0.000 0.287 4 L C -0.742 176.095 176.870 -0.055 0.000 1.023 4 L CA -0.200 54.446 54.840 -0.324 0.000 0.819 4 L CB 1.244 42.839 42.059 -0.772 0.000 1.212 4 L HN 0.624 nan 8.230 nan 0.000 0.420 5 L N 6.702 127.884 121.223 -0.070 0.000 2.264 5 L HA 0.547 4.887 4.340 0.000 0.000 0.289 5 L C -0.707 176.118 176.870 -0.074 0.000 1.044 5 L CA 0.134 54.935 54.840 -0.065 0.000 0.807 5 L CB 0.830 42.798 42.059 -0.152 0.000 1.192 5 L HN 0.512 nan 8.230 nan 0.000 0.425 6 I N 5.549 126.099 120.570 -0.034 0.000 2.330 6 I HA 0.683 4.853 4.170 0.000 0.000 0.289 6 I C -0.006 176.017 176.117 -0.156 0.000 1.001 6 I CA -0.355 60.898 61.300 -0.079 0.000 1.193 6 I CB 1.314 39.318 38.000 0.006 0.000 1.345 6 I HN 0.746 nan 8.210 nan 0.000 0.461 7 A N 4.275 126.967 122.820 -0.212 0.000 2.527 7 A HA 0.997 5.317 4.320 0.000 0.000 0.293 7 A C 0.188 177.601 177.584 -0.286 0.000 1.117 7 A CA 0.063 51.955 52.037 -0.243 0.000 0.723 7 A CB 1.678 20.545 19.000 -0.223 0.000 1.313 7 A HN 0.994 nan 8.150 nan 0.000 0.411 8 G N -0.511 108.084 108.800 -0.340 0.000 2.893 8 G HA2 0.581 4.541 3.960 0.000 0.000 0.222 8 G HA3 0.581 4.541 3.960 0.000 0.000 0.222 8 G C 1.260 176.018 174.900 -0.235 0.000 1.345 8 G CA 0.928 45.734 45.100 -0.489 0.000 1.129 8 G HN 3.133 nan 8.290 nan 0.000 0.560 9 G N -2.445 106.336 108.800 -0.032 0.000 2.629 9 G HA2 0.337 4.297 3.960 0.000 0.000 0.686 9 G HA3 0.337 4.297 3.960 0.000 0.000 0.686 9 G C 0.851 175.840 174.900 0.148 0.000 1.232 9 G CA 1.067 46.189 45.100 0.038 0.000 0.803 9 G HN 2.263 nan 8.290 nan 0.000 0.638 10 V N -1.307 118.644 119.914 0.061 0.000 3.541 10 V HA 0.435 4.555 4.120 0.000 0.000 0.267 10 V C 1.705 177.794 176.094 -0.010 0.000 1.213 10 V CA 1.600 63.900 62.300 0.000 0.000 1.149 10 V CB -0.461 31.319 31.823 -0.072 0.000 0.822 10 V HN 2.155 nan 8.190 nan 0.000 0.462 11 S N 0.880 116.600 115.700 0.034 0.000 2.600 11 S HA 0.352 4.822 4.470 0.000 0.000 0.265 11 S C -1.295 173.344 174.600 0.065 0.000 1.325 11 S CA -0.425 57.801 58.200 0.043 0.000 1.002 11 S CB 0.608 63.849 63.200 0.068 0.000 0.921 11 S HN 0.269 nan 8.310 nan 0.000 0.554 12 P HA 0.043 nan 4.420 nan 0.000 0.231 12 P C 0.261 177.592 177.300 0.052 0.000 1.158 12 P CA 0.847 63.961 63.100 0.022 0.000 0.763 12 P CB -0.042 31.606 31.700 -0.086 0.000 0.805 13 E N -1.911 118.344 120.200 0.090 0.000 2.419 13 E HA -0.054 4.296 4.350 0.000 0.000 0.190 13 E C 1.417 178.094 176.600 0.128 0.000 1.040 13 E CA -0.189 56.283 56.400 0.120 0.000 0.900 13 E CB -0.387 29.396 29.700 0.138 0.000 1.054 13 E HN 0.425 nan 8.360 nan 0.000 0.462 14 H N 2.065 121.150 119.070 0.025 0.000 2.319 14 H HA -0.178 4.378 4.556 0.000 0.000 0.297 14 H C 1.337 176.662 175.328 -0.005 0.000 1.097 14 H CA 1.878 57.925 56.048 -0.001 0.000 1.285 14 H CB 0.480 30.232 29.762 -0.017 0.000 1.368 14 H HN 0.292 nan 8.280 nan 0.000 0.495 15 E N -0.229 120.050 120.200 0.131 0.000 2.106 15 E HA -0.098 4.252 4.350 0.000 0.000 0.192 15 E C 2.543 179.102 176.600 -0.069 0.000 0.984 15 E CA 1.091 57.521 56.400 0.049 0.000 0.806 15 E CB 0.162 29.921 29.700 0.100 0.000 0.750 15 E HN 0.258 nan 8.360 nan 0.000 0.458 16 V N 0.853 120.704 119.914 -0.104 0.000 2.515 16 V HA -0.238 3.882 4.120 0.000 0.000 0.250 16 V C 2.385 178.492 176.094 0.022 0.000 1.058 16 V CA 1.804 63.967 62.300 -0.228 0.000 1.064 16 V CB -0.344 31.248 31.823 -0.386 0.000 0.675 16 V HN 0.248 nan 8.190 nan 0.000 0.461 17 S N -0.388 115.355 115.700 0.072 0.000 2.368 17 S HA -0.090 4.380 4.470 0.000 0.000 0.224 17 S C 1.922 176.452 174.600 -0.116 0.000 1.029 17 S CA 1.353 59.531 58.200 -0.037 0.000 0.988 17 S CB -0.251 62.828 63.200 -0.202 0.000 0.838 17 S HN 0.530 nan 8.310 nan 0.000 0.462 18 L N 0.804 121.925 121.223 -0.170 0.000 2.141 18 L HA -0.013 4.327 4.340 0.000 0.000 0.209 18 L C 2.390 179.220 176.870 -0.067 0.000 1.094 18 L CA 0.865 55.616 54.840 -0.148 0.000 0.763 18 L CB -0.415 41.545 42.059 -0.165 0.000 0.908 18 L HN 0.347 nan 8.230 nan 0.000 0.437 19 L N -1.121 120.079 121.223 -0.037 0.000 2.141 19 L HA -0.159 4.181 4.340 0.000 0.000 0.209 19 L C 2.623 179.536 176.870 0.071 0.000 1.094 19 L CA 0.858 55.703 54.840 0.007 0.000 0.763 19 L CB -0.194 41.855 42.059 -0.017 0.000 0.908 19 L HN 0.192 nan 8.230 nan 0.000 0.437 20 S N -0.330 115.437 115.700 0.112 0.000 2.406 20 S HA -0.085 4.385 4.470 0.000 0.000 0.228 20 S C 2.096 176.735 174.600 0.064 0.000 1.020 20 S CA 0.993 59.322 58.200 0.215 0.000 0.965 20 S CB -0.063 63.359 63.200 0.370 0.000 0.798 20 S HN 0.497 nan 8.310 nan 0.000 0.488 21 A N 1.307 124.102 122.820 -0.042 0.000 1.969 21 A HA -0.088 4.232 4.320 0.000 0.000 0.218 21 A C 1.991 179.527 177.584 -0.080 0.000 1.169 21 A CA 1.370 53.335 52.037 -0.119 0.000 0.635 21 A CB -0.430 18.489 19.000 -0.135 0.000 0.810 21 A HN 0.565 nan 8.150 nan 0.000 0.445 22 E N -0.405 119.776 120.200 -0.031 0.000 2.106 22 E HA -0.095 4.255 4.350 0.000 0.000 0.192 22 E C 2.010 178.605 176.600 -0.009 0.000 0.984 22 E CA 0.904 57.289 56.400 -0.025 0.000 0.806 22 E CB -0.315 29.381 29.700 -0.006 0.000 0.750 22 E HN 0.522 nan 8.360 nan 0.000 0.458 23 G N 0.405 109.251 108.800 0.076 0.000 2.394 23 G HA2 -0.176 3.784 3.960 0.000 0.000 0.215 23 G HA3 -0.176 3.784 3.960 0.000 0.000 0.215 23 G C 1.612 176.588 174.900 0.126 0.000 1.165 23 G CA 0.725 45.932 45.100 0.177 0.000 0.784 23 G HN 0.198 nan 8.290 nan 0.000 0.535 24 V N 0.788 120.719 119.914 0.028 0.000 2.323 24 V HA -0.014 4.106 4.120 0.000 0.000 0.244 24 V C 2.822 178.862 176.094 -0.091 0.000 1.041 24 V CA 1.058 63.303 62.300 -0.092 0.000 1.025 24 V CB -0.379 31.173 31.823 -0.452 0.000 0.656 24 V HN 0.298 nan 8.190 nan 0.000 0.451 25 L N -0.192 120.963 121.223 -0.113 0.000 2.265 25 L HA -0.155 4.185 4.340 0.000 0.000 0.215 25 L C 2.648 179.446 176.870 -0.120 0.000 1.117 25 L CA 1.451 56.235 54.840 -0.095 0.000 0.782 25 L CB -0.406 41.602 42.059 -0.087 0.000 0.914 25 L HN 0.278 nan 8.230 nan 0.000 0.441 26 R N -1.094 119.289 120.500 -0.196 0.000 2.161 26 R HA -0.077 4.263 4.340 0.000 0.000 0.213 26 R C 1.562 177.562 176.300 -0.499 0.000 1.055 26 R CA 1.008 56.891 56.100 -0.361 0.000 0.996 26 R CB 0.102 30.113 30.300 -0.482 0.000 0.901 26 R HN 0.440 nan 8.270 nan 0.000 0.456 27 H N -1.124 117.818 119.070 -0.212 0.000 2.874 27 H HA 0.222 4.778 4.556 0.000 0.000 0.264 27 H C 0.097 175.382 175.328 -0.072 0.000 1.007 27 H CA -0.390 55.538 56.048 -0.201 0.000 1.207 27 H CB 0.868 30.360 29.762 -0.449 0.000 1.487 27 H HN 0.041 nan 8.280 nan 0.000 0.505 28 I N 4.926 125.533 120.570 0.062 0.000 2.668 28 I HA -0.013 4.157 4.170 0.000 0.000 0.285 28 I C -1.311 174.793 176.117 -0.022 0.000 1.168 28 I CA -1.500 59.852 61.300 0.086 0.000 1.424 28 I CB 1.035 39.122 38.000 0.145 0.000 1.377 28 I HN 0.095 nan 8.210 nan 0.000 0.560 29 P HA 0.076 nan 4.420 nan 0.000 0.255 29 P C -0.682 176.328 177.300 -0.483 0.000 1.301 29 P CA 0.444 63.313 63.100 -0.385 0.000 0.817 29 P CB -0.167 31.233 31.700 -0.499 0.000 1.259 30 F N 1.542 121.528 119.950 0.060 0.000 2.561 30 F HA 0.479 5.006 4.527 0.000 0.000 0.321 30 F C -2.035 173.799 175.800 0.056 0.000 1.065 30 F CA -3.266 54.770 58.000 0.060 0.000 0.934 30 F CB 0.566 39.614 39.000 0.080 0.000 1.215 30 F HN -0.301 nan 8.300 nan 0.000 0.471 31 P HA 0.144 nan 4.420 nan 0.000 0.270 31 P C -0.840 176.571 177.300 0.185 0.000 1.242 31 P CA -0.006 63.190 63.100 0.161 0.000 0.768 31 P CB 0.602 32.375 31.700 0.121 0.000 0.820 32 T N 2.851 117.494 114.554 0.149 0.000 2.824 32 T HA 0.331 4.681 4.350 0.000 0.000 0.282 32 T C -0.524 174.238 174.700 0.104 0.000 0.993 32 T CA -0.491 61.694 62.100 0.141 0.000 0.967 32 T CB 1.350 70.284 68.868 0.111 0.000 0.960 32 T HN 0.239 nan 8.240 nan 0.000 0.441 33 D N 1.748 122.223 120.400 0.124 0.000 2.198 33 D HA 0.551 5.191 4.640 0.000 0.000 0.247 33 D C -0.644 175.641 176.300 -0.025 0.000 1.010 33 D CA -0.561 53.487 54.000 0.081 0.000 0.880 33 D CB 1.911 42.829 40.800 0.198 0.000 1.209 33 D HN 0.254 nan 8.370 nan 0.000 0.451 34 L N 1.008 122.214 121.223 -0.028 0.000 2.334 34 L HA 0.716 5.056 4.340 0.000 0.000 0.276 34 L C -1.136 175.708 176.870 -0.043 0.000 1.014 34 L CA -0.569 54.237 54.840 -0.056 0.000 0.815 34 L CB 1.531 43.559 42.059 -0.052 0.000 1.268 34 L HN 0.438 nan 8.230 nan 0.000 0.428 35 A N 4.604 127.394 122.820 -0.050 0.000 2.356 35 A HA 0.786 5.106 4.320 0.000 0.000 0.310 35 A C -1.492 176.047 177.584 -0.075 0.000 1.075 35 A CA -0.541 51.503 52.037 0.012 0.000 0.746 35 A CB 1.566 20.636 19.000 0.118 0.000 1.221 35 A HN 0.494 nan 8.150 nan 0.000 0.443 36 V N 3.716 123.594 119.914 -0.059 0.000 2.495 36 V HA 0.396 4.516 4.120 0.000 0.000 0.298 36 V C -0.298 175.656 176.094 -0.232 0.000 1.031 36 V CA -0.304 61.909 62.300 -0.144 0.000 0.871 36 V CB 1.613 33.399 31.823 -0.062 0.000 0.988 36 V HN 0.764 nan 8.190 nan 0.000 0.432 37 I N 4.325 124.665 120.570 -0.383 0.000 2.315 37 I HA 0.563 4.733 4.170 0.000 0.000 0.291 37 I C 0.744 176.817 176.117 -0.072 0.000 1.006 37 I CA -0.195 60.840 61.300 -0.442 0.000 1.265 37 I CB 1.511 39.154 38.000 -0.594 0.000 1.387 37 I HN 0.718 nan 8.210 nan 0.000 0.475 38 A N 5.203 128.033 122.820 0.016 0.000 2.272 38 A HA 0.233 4.553 4.320 0.000 0.000 0.275 38 A C 0.975 178.565 177.584 0.010 0.000 1.096 38 A CA -0.222 51.868 52.037 0.089 0.000 0.822 38 A CB 0.424 19.455 19.000 0.051 0.000 1.088 38 A HN 0.820 nan 8.150 nan 0.000 0.495 39 Q N -0.318 119.379 119.800 -0.173 0.000 2.297 39 Q HA -0.188 4.152 4.340 0.000 0.000 0.208 39 Q C 0.684 176.632 176.000 -0.086 0.000 0.981 39 Q CA 1.613 57.288 55.803 -0.212 0.000 0.876 39 Q CB -0.087 28.440 28.738 -0.352 0.000 0.921 39 Q HN 0.892 nan 8.270 nan 0.000 0.446 40 D N -1.928 118.447 120.400 -0.041 0.000 2.349 40 D HA 0.026 4.666 4.640 0.000 0.000 0.215 40 D C 1.196 177.521 176.300 0.043 0.000 1.016 40 D CA 0.913 54.910 54.000 -0.004 0.000 0.870 40 D CB 0.201 41.004 40.800 0.005 0.000 0.917 40 D HN 0.246 nan 8.370 nan 0.000 0.524 41 G N 0.151 108.990 108.800 0.065 0.000 2.213 41 G HA2 -0.276 3.684 3.960 0.000 0.000 0.236 41 G HA3 -0.276 3.684 3.960 0.000 0.000 0.236 41 G C 0.293 175.348 174.900 0.258 0.000 0.991 41 G CA -0.168 45.014 45.100 0.137 0.000 0.629 41 G HN 0.436 nan 8.290 nan 0.000 0.517 42 R N -0.577 120.057 120.500 0.223 0.000 2.410 42 R HA 0.482 4.822 4.340 0.000 0.000 0.288 42 R C -0.379 176.142 176.300 0.369 0.000 1.051 42 R CA -0.521 55.773 56.100 0.323 0.000 1.021 42 R CB 0.598 31.012 30.300 0.189 0.000 1.032 42 R HN 0.193 nan 8.270 nan 0.000 0.481 43 W N 2.727 124.117 121.300 0.150 0.000 2.381 43 W HA 0.357 5.017 4.660 -0.000 0.000 0.329 43 W C -0.290 176.320 176.519 0.152 0.000 1.157 43 W CA -0.366 57.071 57.345 0.153 0.000 1.240 43 W CB 0.456 30.014 29.460 0.163 0.000 1.199 43 W HN 0.239 nan 8.180 nan 0.000 0.579 44 L N 4.338 125.753 121.223 0.320 0.000 2.325 44 L HA 0.510 4.850 4.340 0.000 0.000 0.281 44 L C -0.316 176.684 176.870 0.216 0.000 1.004 44 L CA -0.673 54.297 54.840 0.217 0.000 0.823 44 L CB 0.596 42.721 42.059 0.111 0.000 1.236 44 L HN 0.184 nan 8.230 nan 0.000 0.415 45 L N 2.045 123.401 121.223 0.222 0.000 2.322 45 L HA 0.757 5.097 4.340 0.000 0.000 0.269 45 L C 1.129 178.055 176.870 0.094 0.000 1.012 45 L CA -0.453 54.473 54.840 0.143 0.000 0.815 45 L CB 1.562 43.685 42.059 0.106 0.000 1.295 45 L HN 0.803 nan 8.230 nan 0.000 0.438 46 G N 1.066 109.902 108.800 0.060 0.000 2.629 46 G HA2 -0.399 3.561 3.960 0.000 0.000 0.313 46 G HA3 -0.399 3.561 3.960 0.000 0.000 0.313 46 G C 0.762 175.685 174.900 0.039 0.000 1.217 46 G CA 0.929 46.057 45.100 0.047 0.000 0.994 46 G HN 0.731 nan 8.290 nan 0.000 0.549 47 E N 0.697 120.918 120.200 0.036 0.000 2.152 47 E HA 0.086 4.436 4.350 0.000 0.000 0.192 47 E C 2.528 179.145 176.600 0.027 0.000 0.983 47 E CA 1.740 58.156 56.400 0.027 0.000 0.818 47 E CB -0.175 29.539 29.700 0.023 0.000 0.758 47 E HN 0.589 nan 8.360 nan 0.000 0.467 48 K N -0.437 119.985 120.400 0.038 0.000 2.211 48 K HA -0.017 4.303 4.320 0.000 0.000 0.203 48 K C 1.958 178.579 176.600 0.036 0.000 1.050 48 K CA 0.869 57.178 56.287 0.037 0.000 0.945 48 K CB 0.001 32.528 32.500 0.045 0.000 0.732 48 K HN 0.116 nan 8.250 nan 0.000 0.451 49 A N 1.132 123.975 122.820 0.039 0.000 1.929 49 A HA -0.045 4.275 4.320 0.000 0.000 0.216 49 A C 2.009 179.596 177.584 0.004 0.000 1.176 49 A CA 0.933 52.985 52.037 0.025 0.000 0.628 49 A CB -0.357 18.659 19.000 0.027 0.000 0.816 49 A HN 0.134 nan 8.150 nan 0.000 0.444 50 L N -0.719 120.508 121.223 0.006 0.000 2.217 50 L HA -0.077 4.263 4.340 0.000 0.000 0.211 50 L C 2.472 179.342 176.870 -0.001 0.000 1.107 50 L CA 1.362 56.200 54.840 -0.003 0.000 0.783 50 L CB -0.379 41.680 42.059 -0.000 0.000 0.919 50 L HN 0.306 nan 8.230 nan 0.000 0.442 51 T N -0.413 114.145 114.554 0.007 0.000 2.942 51 T HA -0.014 4.336 4.350 0.000 0.000 0.265 51 T C 2.001 176.707 174.700 0.010 0.000 1.062 51 T CA 1.006 63.111 62.100 0.008 0.000 1.139 51 T CB -0.004 68.871 68.868 0.012 0.000 0.883 51 T HN 0.390 nan 8.240 nan 0.000 0.468 52 A N 1.164 123.991 122.820 0.013 0.000 2.015 52 A HA 0.057 4.377 4.320 0.000 0.000 0.219 52 A C 2.142 179.732 177.584 0.009 0.000 1.163 52 A CA 0.909 52.958 52.037 0.020 0.000 0.646 52 A CB -0.625 18.391 19.000 0.027 0.000 0.806 52 A HN 0.396 nan 8.150 nan 0.000 0.448 53 L N -0.606 120.613 121.223 -0.008 0.000 2.156 53 L HA -0.027 4.313 4.340 0.000 0.000 0.208 53 L C 1.902 178.766 176.870 -0.010 0.000 1.095 53 L CA 2.029 56.856 54.840 -0.021 0.000 0.770 53 L CB -0.298 41.743 42.059 -0.031 0.000 0.914 53 L HN 0.339 nan 8.230 nan 0.000 0.439 54 E N -0.886 119.312 120.200 -0.003 0.000 2.371 54 E HA 0.131 4.481 4.350 0.000 0.000 0.194 54 E C 1.864 178.469 176.600 0.008 0.000 1.012 54 E CA 0.762 57.163 56.400 0.001 0.000 0.860 54 E CB -0.050 29.651 29.700 0.001 0.000 0.811 54 E HN 0.486 nan 8.360 nan 0.000 0.502 55 A N 0.205 123.033 122.820 0.013 0.000 2.278 55 A HA 0.090 4.410 4.320 0.000 0.000 0.212 55 A C 1.259 178.860 177.584 0.028 0.000 1.213 55 A CA 0.768 52.816 52.037 0.020 0.000 0.840 55 A CB -0.233 18.780 19.000 0.022 0.000 0.866 55 A HN 0.150 nan 8.150 nan 0.000 0.489 56 K N -3.026 117.390 120.400 0.027 0.000 3.467 56 K HA -0.242 4.078 4.320 0.000 0.000 0.375 56 K C 0.133 176.774 176.600 0.068 0.000 0.589 56 K CA 1.450 57.758 56.287 0.035 0.000 1.651 56 K CB -1.837 30.684 32.500 0.036 0.000 1.135 56 K HN 1.389 nan 8.250 nan 0.000 0.459 57 A N -0.269 122.607 122.820 0.092 0.000 2.572 57 A HA 0.762 5.082 4.320 0.000 0.000 0.295 57 A C -1.413 176.265 177.584 0.157 0.000 1.072 57 A CA 0.030 52.177 52.037 0.184 0.000 0.691 57 A CB 1.958 21.022 19.000 0.107 0.000 1.291 57 A HN 0.666 nan 8.150 nan 0.000 0.404 58 A N 2.395 125.372 122.820 0.262 0.000 2.536 58 A HA 0.698 5.018 4.320 0.000 0.000 0.329 58 A C -2.331 175.218 177.584 -0.058 0.000 1.321 58 A CA -1.435 50.668 52.037 0.110 0.000 0.804 58 A CB 0.352 19.456 19.000 0.174 0.000 1.126 58 A HN 0.399 nan 8.150 nan 0.000 0.480 59 P HA -0.077 nan 4.420 nan 0.000 0.215 59 P C 0.162 177.419 177.300 -0.072 0.000 1.157 59 P CA 1.270 64.302 63.100 -0.114 0.000 0.863 59 P CB 0.322 31.981 31.700 -0.069 0.000 0.787 60 E N -0.787 119.396 120.200 -0.028 0.000 2.212 60 E HA 0.555 4.906 4.350 0.000 0.000 0.268 60 E C -0.066 176.544 176.600 0.016 0.000 0.902 60 E CA -0.831 55.565 56.400 -0.006 0.000 0.779 60 E CB 1.761 31.457 29.700 -0.007 0.000 1.172 60 E HN -0.028 nan 8.360 nan 0.000 0.409 61 G N 0.597 109.418 108.800 0.035 0.000 2.932 61 G HA2 0.184 4.144 3.960 0.000 0.000 0.283 61 G HA3 0.184 4.144 3.960 0.000 0.000 0.283 61 G C 0.094 175.011 174.900 0.027 0.000 1.336 61 G CA -0.271 44.865 45.100 0.060 0.000 1.056 61 G HN 0.607 nan 8.290 nan 0.000 0.522 62 E N -1.461 118.740 120.200 0.001 0.000 2.134 62 E HA 0.031 4.381 4.350 0.000 0.000 0.194 62 E C -0.122 176.362 176.600 -0.193 0.000 0.937 62 E CA -0.171 56.131 56.400 -0.165 0.000 0.874 62 E CB 0.182 29.670 29.700 -0.353 0.000 0.853 62 E HN 0.468 nan 8.360 nan 0.000 0.471 63 H N 1.790 120.931 119.070 0.119 0.000 2.604 63 H HA 0.292 4.848 4.556 -0.000 0.000 0.306 63 H C -2.256 173.141 175.328 0.115 0.000 1.075 63 H CA -2.231 53.868 56.048 0.086 0.000 1.357 63 H CB 0.980 30.764 29.762 0.037 0.000 1.426 63 H HN 0.181 nan 8.280 nan 0.000 0.470 64 P HA 0.007 nan 4.420 nan 0.000 0.274 64 P C -0.135 177.215 177.300 0.082 0.000 1.231 64 P CA -0.366 62.831 63.100 0.163 0.000 0.790 64 P CB 0.501 32.264 31.700 0.106 0.000 0.951 65 F N 3.915 123.872 119.950 0.011 0.000 2.495 65 F HA 0.277 4.804 4.527 -0.001 0.000 0.365 65 F C -1.504 174.214 175.800 -0.137 0.000 1.090 65 F CA -1.513 56.407 58.000 -0.132 0.000 1.235 65 F CB 0.004 38.991 39.000 -0.023 0.000 1.119 65 F HN 0.242 nan 8.300 nan 0.000 0.562 66 P HA 0.258 nan 4.420 nan 0.000 0.286 66 P C -2.852 174.011 177.300 -0.728 0.000 1.269 66 P CA -1.406 60.878 63.100 -1.361 0.000 0.787 66 P CB 0.689 31.817 31.700 -0.953 0.000 0.920 67 P HA 0.132 nan 4.420 nan 0.000 0.271 67 P C -2.201 174.854 177.300 -0.410 0.000 1.216 67 P CA -1.398 61.319 63.100 -0.638 0.000 0.776 67 P CB -0.255 30.856 31.700 -0.981 0.000 0.881 68 P HA 0.242 nan 4.420 nan 0.000 0.220 68 P C -0.219 176.884 177.300 -0.329 0.000 1.806 68 P CA -0.013 62.909 63.100 -0.297 0.000 0.976 68 P CB -0.014 31.517 31.700 -0.281 0.000 1.952 69 L N 0.703 121.690 121.223 -0.394 0.000 2.334 69 L HA 0.270 4.610 4.340 0.000 0.000 0.277 69 L C 0.565 177.140 176.870 -0.492 0.000 1.075 69 L CA -0.401 54.112 54.840 -0.545 0.000 0.804 69 L CB 1.170 42.640 42.059 -0.981 0.000 1.174 69 L HN -0.033 nan 8.230 nan 0.000 0.438 70 S N 3.771 119.301 115.700 -0.285 0.000 3.530 70 S HA 0.026 4.496 4.470 0.000 0.000 0.279 70 S C 0.502 175.091 174.600 -0.019 0.000 1.280 70 S CA -0.363 57.766 58.200 -0.119 0.000 0.946 70 S CB -0.244 62.906 63.200 -0.084 0.000 1.501 70 S HN 0.618 nan 8.310 nan 0.000 0.498 71 W N 2.179 123.553 121.300 0.123 0.000 2.350 71 W HA -0.162 4.498 4.660 0.000 0.000 0.289 71 W C 2.421 179.019 176.519 0.131 0.000 1.215 71 W CA 0.799 58.251 57.345 0.179 0.000 1.236 71 W CB -0.118 29.368 29.460 0.044 0.000 1.130 71 W HN 0.601 nan 8.180 nan 0.000 0.541 72 E N 1.395 121.728 120.200 0.221 0.000 2.267 72 E HA -0.203 4.148 4.350 0.000 0.000 0.197 72 E C 1.600 178.184 176.600 -0.027 0.000 0.998 72 E CA 1.207 57.659 56.400 0.087 0.000 0.830 72 E CB -0.725 28.999 29.700 0.041 0.000 0.751 72 E HN 0.396 nan 8.360 nan 0.000 0.491 73 R N -0.241 120.152 120.500 -0.177 0.000 2.276 73 R HA 0.041 4.381 4.340 0.000 0.000 0.203 73 R C 0.083 176.029 176.300 -0.590 0.000 1.017 73 R CA 0.405 56.235 56.100 -0.450 0.000 1.010 73 R CB -0.052 29.824 30.300 -0.707 0.000 0.900 73 R HN 0.209 nan 8.270 nan 0.000 0.469 74 Y N -0.209 120.126 120.300 0.057 0.000 2.409 74 Y HA 0.189 4.739 4.550 0.000 0.000 0.339 74 Y C 1.016 176.952 175.900 0.061 0.000 1.033 74 Y CA -1.043 57.097 58.100 0.067 0.000 1.094 74 Y CB 1.326 39.852 38.460 0.111 0.000 1.210 74 Y HN -0.176 nan 8.280 nan 0.000 0.456 75 D N 0.933 121.430 120.400 0.163 0.000 2.262 75 D HA 0.088 4.728 4.640 0.000 0.000 0.212 75 D C -0.389 175.953 176.300 0.070 0.000 0.964 75 D CA 1.130 55.173 54.000 0.071 0.000 0.875 75 D CB 0.809 41.607 40.800 -0.004 0.000 0.996 75 D HN 0.173 nan 8.370 nan 0.000 0.497 76 V N 1.540 121.507 119.914 0.088 0.000 2.709 76 V HA 0.279 4.399 4.120 0.000 0.000 0.308 76 V C -0.200 175.983 176.094 0.149 0.000 1.062 76 V CA -0.798 61.544 62.300 0.070 0.000 0.901 76 V CB 2.915 34.717 31.823 -0.035 0.000 1.003 76 V HN -0.232 nan 8.190 nan 0.000 0.425 77 V N 4.378 124.402 119.914 0.183 0.000 2.483 77 V HA 0.483 4.603 4.120 0.000 0.000 0.295 77 V C -0.880 175.371 176.094 0.261 0.000 1.035 77 V CA -0.483 61.959 62.300 0.236 0.000 0.896 77 V CB 1.699 33.697 31.823 0.292 0.000 0.986 77 V HN 0.692 nan 8.190 nan 0.000 0.447 78 F N 8.128 128.128 119.950 0.082 0.000 2.359 78 F HA 0.563 5.090 4.527 -0.000 0.000 0.369 78 F C -2.382 173.440 175.800 0.037 0.000 1.084 78 F CA -3.381 54.652 58.000 0.055 0.000 1.096 78 F CB 1.644 40.647 39.000 0.005 0.000 1.335 78 F HN 0.305 nan 8.300 nan 0.000 0.457 79 P HA 0.118 nan 4.420 nan 0.000 0.281 79 P C -0.230 177.207 177.300 0.229 0.000 1.286 79 P CA -0.174 63.063 63.100 0.228 0.000 0.772 79 P CB 1.791 33.582 31.700 0.152 0.000 0.862 80 L N 4.654 125.899 121.223 0.035 0.000 3.141 80 L HA 0.306 4.646 4.340 0.000 0.000 0.267 80 L C -0.188 176.479 176.870 -0.338 0.000 1.281 80 L CA -0.139 54.630 54.840 -0.118 0.000 1.037 80 L CB -0.376 41.528 42.059 -0.259 0.000 1.407 80 L HN 0.241 nan 8.230 nan 0.000 0.566 81 L N 1.247 122.341 121.223 -0.215 0.000 2.270 81 L HA 0.327 4.667 4.340 0.000 0.000 0.286 81 L C 0.068 176.848 176.870 -0.150 0.000 1.059 81 L CA -0.349 54.363 54.840 -0.214 0.000 0.839 81 L CB 0.060 42.061 42.059 -0.096 0.000 1.221 81 L HN 0.135 nan 8.230 nan 0.000 0.431 82 H N 2.476 121.567 119.070 0.035 0.000 2.629 82 H HA 0.512 5.068 4.556 -0.000 0.000 0.357 82 H C 0.845 176.200 175.328 0.045 0.000 1.121 82 H CA 0.418 56.493 56.048 0.046 0.000 1.406 82 H CB 1.286 31.072 29.762 0.040 0.000 1.456 82 H HN 0.782 nan 8.280 nan 0.000 0.579 83 G N 1.507 110.413 108.800 0.176 0.000 2.681 83 G HA2 -0.259 3.701 3.960 0.000 0.000 0.220 83 G HA3 -0.259 3.701 3.960 0.000 0.000 0.220 83 G C -0.055 174.916 174.900 0.119 0.000 1.353 83 G CA -0.265 44.907 45.100 0.119 0.000 0.872 83 G HN 0.813 nan 8.290 nan 0.000 0.557 84 R N -0.711 119.858 120.500 0.116 0.000 2.583 84 R HA 0.250 4.590 4.340 0.000 0.000 0.274 84 R C 0.221 176.678 176.300 0.262 0.000 0.998 84 R CA 0.593 56.792 56.100 0.165 0.000 1.081 84 R CB -0.448 29.903 30.300 0.085 0.000 0.940 84 R HN 1.272 nan 8.270 nan 0.000 0.413 85 F N 2.328 122.274 119.950 -0.007 0.000 2.985 85 F HA -0.215 4.311 4.527 -0.001 0.000 0.303 85 F C 0.806 176.584 175.800 -0.037 0.000 0.976 85 F CA 1.469 59.447 58.000 -0.037 0.000 1.013 85 F CB -1.646 37.321 39.000 -0.054 0.000 1.060 85 F HN 0.864 nan 8.300 nan 0.000 0.780 86 G N -0.715 108.153 108.800 0.113 0.000 4.137 86 G HA2 0.019 3.980 3.960 0.000 0.000 0.194 86 G HA3 0.019 3.980 3.960 0.000 0.000 0.194 86 G C 0.649 175.579 174.900 0.050 0.000 0.891 86 G CA 0.289 45.422 45.100 0.054 0.000 0.946 86 G HN 0.367 nan 8.290 nan 0.000 0.332 87 E N 0.888 121.132 120.200 0.074 0.000 2.511 87 E HA 0.096 4.446 4.350 0.000 0.000 0.209 87 E C 1.024 177.660 176.600 0.059 0.000 0.986 87 E CA 0.727 57.172 56.400 0.076 0.000 0.974 87 E CB 0.428 30.191 29.700 0.104 0.000 1.030 87 E HN 0.398 nan 8.360 nan 0.000 0.490 88 D N -1.145 119.290 120.400 0.059 0.000 2.328 88 D HA 0.099 4.739 4.640 0.000 0.000 0.221 88 D C 1.227 177.536 176.300 0.015 0.000 1.072 88 D CA 0.689 54.717 54.000 0.048 0.000 0.850 88 D CB 0.540 41.390 40.800 0.083 0.000 0.922 88 D HN 0.224 nan 8.370 nan 0.000 0.516 89 G N -0.009 108.788 108.800 -0.005 0.000 2.195 89 G HA2 -0.359 3.602 3.960 0.000 0.000 0.224 89 G HA3 -0.359 3.602 3.960 0.000 0.000 0.224 89 G C 1.223 176.078 174.900 -0.075 0.000 0.990 89 G CA 0.793 45.876 45.100 -0.028 0.000 0.639 89 G HN 0.549 nan 8.290 nan 0.000 0.514 90 T N -1.346 113.136 114.554 -0.119 0.000 2.732 90 T HA 0.062 4.412 4.350 0.000 0.000 0.261 90 T C 2.242 176.834 174.700 -0.179 0.000 1.040 90 T CA 2.201 64.163 62.100 -0.231 0.000 1.145 90 T CB -0.460 68.109 68.868 -0.499 0.000 0.866 90 T HN 0.549 nan 8.240 nan 0.000 0.427 91 V N 1.850 121.688 119.914 -0.126 0.000 2.515 91 V HA -0.111 4.009 4.120 0.000 0.000 0.250 91 V C 2.903 178.946 176.094 -0.085 0.000 1.058 91 V CA 1.683 63.973 62.300 -0.016 0.000 1.064 91 V CB -0.905 30.936 31.823 0.030 0.000 0.675 91 V HN 0.396 nan 8.190 nan 0.000 0.461 92 Q N 0.600 120.281 119.800 -0.198 0.000 2.124 92 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 92 Q C 2.347 178.157 176.000 -0.317 0.000 0.977 92 Q CA 1.718 57.254 55.803 -0.445 0.000 0.850 92 Q CB -0.917 27.706 28.738 -0.192 0.000 0.901 92 Q HN 0.636 nan 8.270 nan 0.000 0.429 93 G N -0.398 108.323 108.800 -0.130 0.000 2.418 93 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 93 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 93 G C 1.293 176.181 174.900 -0.020 0.000 1.158 93 G CA 0.544 45.607 45.100 -0.061 0.000 0.771 93 G HN 0.432 nan 8.290 nan 0.000 0.545 94 F N 0.941 120.803 119.950 -0.146 0.000 2.113 94 F HA 0.052 4.579 4.527 -0.000 0.000 0.297 94 F C 2.397 178.075 175.800 -0.204 0.000 1.103 94 F CA 0.976 58.917 58.000 -0.098 0.000 1.248 94 F CB -0.031 38.998 39.000 0.049 0.000 0.999 94 F HN 0.029 nan 8.300 nan 0.000 0.475 95 L N 0.255 121.213 121.223 -0.441 0.000 2.131 95 L HA -0.177 4.163 4.340 0.000 0.000 0.210 95 L C 2.492 179.143 176.870 -0.364 0.000 1.092 95 L CA 0.962 55.442 54.840 -0.599 0.000 0.759 95 L CB -0.689 40.997 42.059 -0.623 0.000 0.903 95 L HN 0.180 nan 8.230 nan 0.000 0.435 96 E N 0.328 120.394 120.200 -0.223 0.000 2.047 96 E HA -0.166 4.184 4.350 0.000 0.000 0.191 96 E C 2.322 178.857 176.600 -0.109 0.000 0.987 96 E CA 1.174 57.548 56.400 -0.043 0.000 0.799 96 E CB -0.189 29.516 29.700 0.009 0.000 0.752 96 E HN 0.496 nan 8.360 nan 0.000 0.449 97 L N 0.386 121.515 121.223 -0.158 0.000 2.275 97 L HA -0.132 4.208 4.340 0.000 0.000 0.215 97 L C 2.336 179.067 176.870 -0.233 0.000 1.119 97 L CA 0.155 54.907 54.840 -0.148 0.000 0.790 97 L CB -0.182 41.822 42.059 -0.092 0.000 0.919 97 L HN 0.086 nan 8.230 nan 0.000 0.443 98 L N 0.058 121.039 121.223 -0.402 0.000 2.313 98 L HA 0.108 4.448 4.340 0.000 0.000 0.214 98 L C 1.541 178.234 176.870 -0.296 0.000 1.119 98 L CA 1.301 55.840 54.840 -0.501 0.000 0.809 98 L CB -0.623 40.878 42.059 -0.930 0.000 0.933 98 L HN 0.345 nan 8.230 nan 0.000 0.449 99 G N -0.338 108.342 108.800 -0.201 0.000 2.147 99 G HA2 -0.316 3.644 3.960 0.000 0.000 0.244 99 G HA3 -0.316 3.644 3.960 0.000 0.000 0.244 99 G C 0.326 175.180 174.900 -0.076 0.000 1.005 99 G CA 0.435 45.471 45.100 -0.106 0.000 0.713 99 G HN 0.291 nan 8.290 nan 0.000 0.515 100 K N 1.035 121.376 120.400 -0.098 0.000 2.234 100 K HA 0.584 4.904 4.320 0.000 0.000 0.277 100 K C -2.280 174.378 176.600 0.097 0.000 1.038 100 K CA -2.208 54.065 56.287 -0.024 0.000 0.888 100 K CB 1.117 33.548 32.500 -0.115 0.000 1.091 100 K HN 0.043 nan 8.250 nan 0.000 0.467 101 P HA 0.091 nan 4.420 nan 0.000 0.271 101 P C -1.463 175.884 177.300 0.080 0.000 1.220 101 P CA -0.022 63.080 63.100 0.003 0.000 0.768 101 P CB 0.229 31.908 31.700 -0.035 0.000 0.848 102 Y N 0.057 120.325 120.300 -0.053 0.000 2.553 102 Y HA 0.652 5.202 4.550 0.000 0.000 0.347 102 Y C -0.858 174.979 175.900 -0.105 0.000 1.019 102 Y CA -1.770 56.298 58.100 -0.053 0.000 1.032 102 Y CB 0.545 38.990 38.460 -0.024 0.000 1.284 102 Y HN -0.017 nan 8.280 nan 0.000 0.466 103 V N 3.302 123.172 119.914 -0.074 0.000 2.686 103 V HA 0.601 4.721 4.120 0.000 0.000 0.295 103 V C 0.831 176.852 176.094 -0.121 0.000 1.055 103 V CA 0.876 63.004 62.300 -0.286 0.000 1.050 103 V CB 0.217 31.547 31.823 -0.822 0.000 0.984 103 V HN 1.435 nan 8.190 nan 0.000 0.482 104 G N 3.249 111.961 108.800 -0.147 0.000 2.685 104 G HA2 0.251 4.212 3.960 0.000 0.000 0.387 104 G HA3 0.251 4.212 3.960 0.000 0.000 0.387 104 G C -0.062 174.821 174.900 -0.028 0.000 1.324 104 G CA -0.300 44.777 45.100 -0.038 0.000 0.878 104 G HN 1.604 nan 8.290 nan 0.000 0.527 105 A N -0.101 122.722 122.820 0.005 0.000 2.466 105 A HA 0.692 5.012 4.320 0.000 0.000 0.238 105 A C 1.475 179.118 177.584 0.097 0.000 1.074 105 A CA 1.478 53.506 52.037 -0.015 0.000 0.774 105 A CB 0.046 19.017 19.000 -0.049 0.000 1.015 105 A HN 2.455 nan 8.150 nan 0.000 0.498 106 G N -0.421 108.409 108.800 0.051 0.000 2.553 106 G HA2 0.359 4.319 3.960 0.000 0.000 0.278 106 G HA3 0.359 4.319 3.960 0.000 0.000 0.278 106 G C 1.086 176.046 174.900 0.100 0.000 1.349 106 G CA 0.142 45.327 45.100 0.141 0.000 1.037 106 G HN 0.732 nan 8.290 nan 0.000 0.508 107 V N 0.953 120.916 119.914 0.082 0.000 2.231 107 V HA -0.237 3.883 4.120 0.000 0.000 0.248 107 V C 3.342 179.441 176.094 0.008 0.000 1.054 107 V CA 2.763 65.080 62.300 0.029 0.000 1.015 107 V CB -1.324 30.508 31.823 0.015 0.000 0.638 107 V HN 0.811 nan 8.190 nan 0.000 0.444 108 A N 0.063 122.883 122.820 0.000 0.000 1.851 108 A HA -0.159 4.161 4.320 0.000 0.000 0.216 108 A C 2.430 179.999 177.584 -0.026 0.000 1.195 108 A CA 2.518 54.547 52.037 -0.014 0.000 0.622 108 A CB -1.068 17.920 19.000 -0.020 0.000 0.831 108 A HN 0.629 nan 8.150 nan 0.000 0.444 109 A N -0.849 121.945 122.820 -0.043 0.000 1.933 109 A HA -0.053 4.267 4.320 0.000 0.000 0.218 109 A C 2.428 179.982 177.584 -0.050 0.000 1.175 109 A CA 2.091 54.085 52.037 -0.071 0.000 0.628 109 A CB -0.784 18.144 19.000 -0.121 0.000 0.814 109 A HN 0.462 nan 8.150 nan 0.000 0.444 110 S N -0.266 115.423 115.700 -0.019 0.000 2.368 110 S HA 0.014 4.484 4.470 0.000 0.000 0.224 110 S C 2.299 176.901 174.600 0.004 0.000 1.029 110 S CA 1.082 59.283 58.200 0.002 0.000 0.988 110 S CB -0.386 62.829 63.200 0.025 0.000 0.838 110 S HN 0.787 nan 8.310 nan 0.000 0.462 111 A N 0.963 123.784 122.820 0.002 0.000 1.930 111 A HA 0.040 4.360 4.320 0.000 0.000 0.217 111 A C 2.029 179.615 177.584 0.003 0.000 1.175 111 A CA 1.076 53.118 52.037 0.009 0.000 0.627 111 A CB -0.524 18.481 19.000 0.007 0.000 0.815 111 A HN 0.372 nan 8.150 nan 0.000 0.443 112 L N -0.767 120.449 121.223 -0.012 0.000 2.072 112 L HA -0.126 4.214 4.340 0.000 0.000 0.205 112 L C 2.481 179.330 176.870 -0.035 0.000 1.079 112 L CA 1.534 56.361 54.840 -0.022 0.000 0.752 112 L CB -0.720 41.318 42.059 -0.034 0.000 0.906 112 L HN 0.471 nan 8.230 nan 0.000 0.436 113 C N -1.046 118.229 119.300 -0.042 0.000 2.456 113 C HA -0.038 4.422 4.460 0.000 0.000 0.279 113 C C 2.652 177.621 174.990 -0.035 0.000 1.427 113 C CA 0.251 59.238 59.018 -0.052 0.000 1.778 113 C CB -0.727 26.980 27.740 -0.055 0.000 1.842 113 C HN 0.473 nan 8.230 nan 0.000 0.531 114 M N -0.011 119.583 119.600 -0.011 0.000 2.435 114 M HA 0.104 4.584 4.480 0.000 0.000 0.265 114 M C 0.578 176.883 176.300 0.009 0.000 1.104 114 M CA 1.092 56.397 55.300 0.009 0.000 1.140 114 M CB -0.860 31.760 32.600 0.034 0.000 1.372 114 M HN 0.257 nan 8.290 nan 0.000 0.456 115 D N 1.360 121.763 120.400 0.005 0.000 2.365 115 D HA 0.078 4.718 4.640 0.000 0.000 0.237 115 D C 0.574 176.862 176.300 -0.020 0.000 1.190 115 D CA 0.130 54.139 54.000 0.014 0.000 0.867 115 D CB 0.942 41.759 40.800 0.028 0.000 1.050 115 D HN 0.152 nan 8.370 nan 0.000 0.491 116 K N 2.362 122.749 120.400 -0.021 0.000 2.360 116 K HA -0.153 4.167 4.320 0.000 0.000 0.201 116 K C 1.054 177.579 176.600 -0.126 0.000 1.046 116 K CA 0.869 57.108 56.287 -0.079 0.000 0.945 116 K CB 0.353 32.825 32.500 -0.047 0.000 0.750 116 K HN 0.393 nan 8.250 nan 0.000 0.464 117 D N 0.575 120.975 120.400 -0.001 0.000 2.214 117 D HA -0.028 4.612 4.640 0.000 0.000 0.217 117 D C 1.719 178.062 176.300 0.071 0.000 0.973 117 D CA 0.615 54.684 54.000 0.113 0.000 0.880 117 D CB 0.101 41.050 40.800 0.247 0.000 1.031 117 D HN -0.041 nan 8.370 nan 0.000 0.468 118 L N 0.666 121.926 121.223 0.062 0.000 2.079 118 L HA -0.151 4.189 4.340 0.000 0.000 0.210 118 L C 2.622 179.483 176.870 -0.015 0.000 1.081 118 L CA 1.405 56.273 54.840 0.047 0.000 0.752 118 L CB -0.715 41.369 42.059 0.042 0.000 0.896 118 L HN 0.194 nan 8.230 nan 0.000 0.433 119 S N -0.227 115.428 115.700 -0.074 0.000 2.355 119 S HA -0.197 4.274 4.470 0.000 0.000 0.222 119 S C 1.952 176.441 174.600 -0.185 0.000 1.031 119 S CA 0.836 58.966 58.200 -0.116 0.000 0.993 119 S CB -0.317 62.803 63.200 -0.133 0.000 0.859 119 S HN 0.354 nan 8.310 nan 0.000 0.453 120 K N 1.018 121.214 120.400 -0.340 0.000 2.147 120 K HA 0.031 4.352 4.320 0.000 0.000 0.205 120 K C 2.601 178.987 176.600 -0.356 0.000 1.049 120 K CA 1.061 56.988 56.287 -0.600 0.000 0.936 120 K CB -0.160 31.514 32.500 -1.377 0.000 0.722 120 K HN 0.406 nan 8.250 nan 0.000 0.446 121 R N 0.334 120.809 120.500 -0.041 0.000 2.066 121 R HA -0.082 4.258 4.340 0.000 0.000 0.232 121 R C 2.314 178.679 176.300 0.108 0.000 1.131 121 R CA 1.198 57.432 56.100 0.223 0.000 0.955 121 R CB -0.422 30.031 30.300 0.254 0.000 0.851 121 R HN -0.011 nan 8.270 nan 0.000 0.432 122 V N 1.613 121.547 119.914 0.034 0.000 2.358 122 V HA -0.198 3.922 4.120 0.000 0.000 0.246 122 V C 2.311 178.408 176.094 0.005 0.000 1.047 122 V CA 1.566 63.876 62.300 0.017 0.000 1.035 122 V CB -0.421 31.397 31.823 -0.009 0.000 0.658 122 V HN 0.272 nan 8.190 nan 0.000 0.452 123 L N 0.101 121.306 121.223 -0.031 0.000 2.056 123 L HA -0.092 4.248 4.340 0.000 0.000 0.207 123 L C 2.746 179.622 176.870 0.009 0.000 1.078 123 L CA 1.468 56.288 54.840 -0.033 0.000 0.749 123 L CB -0.817 41.188 42.059 -0.090 0.000 0.901 123 L HN 0.353 nan 8.230 nan 0.000 0.433 124 A N -0.742 122.101 122.820 0.038 0.000 1.933 124 A HA -0.238 4.082 4.320 0.000 0.000 0.218 124 A C 2.293 179.940 177.584 0.106 0.000 1.175 124 A CA 1.438 53.543 52.037 0.113 0.000 0.628 124 A CB -0.477 18.673 19.000 0.251 0.000 0.814 124 A HN 0.405 nan 8.150 nan 0.000 0.444 125 Q N -0.160 119.696 119.800 0.093 0.000 2.119 125 Q HA -0.074 4.266 4.340 0.000 0.000 0.201 125 Q C 2.057 178.090 176.000 0.054 0.000 0.972 125 Q CA 1.573 57.421 55.803 0.075 0.000 0.847 125 Q CB -0.356 28.422 28.738 0.068 0.000 0.903 125 Q HN 0.565 nan 8.270 nan 0.000 0.433 126 A N -0.596 122.250 122.820 0.043 0.000 2.209 126 A HA 0.185 4.505 4.320 0.000 0.000 0.212 126 A C 1.478 179.085 177.584 0.039 0.000 1.158 126 A CA 1.292 53.350 52.037 0.034 0.000 0.742 126 A CB -0.384 18.630 19.000 0.023 0.000 0.790 126 A HN 0.585 nan 8.150 nan 0.000 0.472 127 G N -2.049 106.779 108.800 0.047 0.000 2.159 127 G HA2 -0.174 3.786 3.960 0.000 0.000 0.227 127 G HA3 -0.174 3.786 3.960 0.000 0.000 0.227 127 G C 0.103 175.033 174.900 0.049 0.000 0.986 127 G CA 0.014 45.143 45.100 0.049 0.000 0.651 127 G HN 0.769 nan 8.290 nan 0.000 0.523 128 V N 3.118 123.060 119.914 0.047 0.000 2.530 128 V HA 0.429 4.549 4.120 0.000 0.000 0.282 128 V C -1.094 175.036 176.094 0.059 0.000 1.048 128 V CA -1.176 61.152 62.300 0.048 0.000 0.997 128 V CB 1.270 33.110 31.823 0.028 0.000 0.987 128 V HN 0.276 nan 8.190 nan 0.000 0.477 129 P HA 0.290 nan 4.420 nan 0.000 0.276 129 P C -0.816 176.585 177.300 0.168 0.000 1.235 129 P CA 0.109 63.269 63.100 0.101 0.000 0.772 129 P CB 1.338 33.041 31.700 0.005 0.000 0.871 130 V N 1.188 121.243 119.914 0.235 0.000 3.078 130 V HA 0.458 4.578 4.120 0.000 0.000 0.311 130 V C 0.038 176.301 176.094 0.283 0.000 1.138 130 V CA -1.196 61.223 62.300 0.198 0.000 1.007 130 V CB 1.683 33.479 31.823 -0.044 0.000 1.045 130 V HN 0.214 nan 8.190 nan 0.000 0.432 131 V N 2.806 122.789 119.914 0.116 0.000 2.872 131 V HA 0.210 4.330 4.120 0.000 0.000 0.307 131 V C -1.955 174.200 176.094 0.101 0.000 1.072 131 V CA -0.655 61.597 62.300 -0.080 0.000 1.148 131 V CB 0.570 32.321 31.823 -0.120 0.000 0.954 131 V HN 0.909 nan 8.190 nan 0.000 0.490 132 P HA 0.169 nan 4.420 nan 0.000 0.267 132 P C -0.981 176.284 177.300 -0.058 0.000 1.205 132 P CA 0.226 63.269 63.100 -0.094 0.000 0.765 132 P CB 0.280 31.695 31.700 -0.474 0.000 0.828 133 W N 2.754 124.055 121.300 0.002 0.000 3.042 133 W HA 0.752 5.412 4.660 -0.001 0.000 0.342 133 W C -2.453 174.234 176.519 0.279 0.000 1.240 133 W CA -1.021 56.435 57.345 0.186 0.000 1.166 133 W CB 0.901 30.412 29.460 0.084 0.000 1.469 133 W HN 0.255 nan 8.180 nan 0.000 0.579 134 V N 1.883 121.814 119.914 0.029 0.000 3.012 134 V HA 0.831 4.951 4.120 0.000 0.000 0.307 134 V C -0.873 175.257 176.094 0.060 0.000 1.166 134 V CA -0.581 61.623 62.300 -0.160 0.000 0.974 134 V CB 1.826 33.560 31.823 -0.147 0.000 1.040 134 V HN 1.214 nan 8.190 nan 0.000 0.428 135 A N 4.498 127.347 122.820 0.048 0.000 2.312 135 A HA 0.890 5.210 4.320 0.000 0.000 0.328 135 A C -1.109 176.531 177.584 0.094 0.000 1.158 135 A CA -0.493 51.628 52.037 0.140 0.000 0.821 135 A CB 1.590 20.695 19.000 0.174 0.000 1.170 135 A HN 1.062 nan 8.150 nan 0.000 0.490 136 V N 2.973 122.975 119.914 0.147 0.000 2.525 136 V HA 0.401 4.521 4.120 0.000 0.000 0.299 136 V C -0.020 176.258 176.094 0.307 0.000 1.034 136 V CA -0.681 61.733 62.300 0.190 0.000 0.863 136 V CB 1.530 33.479 31.823 0.211 0.000 0.999 136 V HN 0.991 nan 8.190 nan 0.000 0.423 137 R N 2.210 122.809 120.500 0.164 0.000 2.459 137 R HA 0.427 4.767 4.340 0.000 0.000 0.281 137 R C 0.007 176.181 176.300 -0.210 0.000 1.050 137 R CA -0.861 55.267 56.100 0.048 0.000 1.055 137 R CB 1.390 31.689 30.300 -0.001 0.000 1.045 137 R HN 0.590 nan 8.270 nan 0.000 0.495 138 K N 0.730 120.767 120.400 -0.605 0.000 2.484 138 K HA -0.050 4.271 4.320 0.000 0.000 0.280 138 K C 0.812 177.110 176.600 -0.503 0.000 1.013 138 K CA 1.364 56.991 56.287 -1.099 0.000 1.029 138 K CB 0.259 32.210 32.500 -0.916 0.000 0.902 138 K HN 0.799 nan 8.250 nan 0.000 0.481 139 G N 2.987 111.536 108.800 -0.418 0.000 2.320 139 G HA2 -0.271 3.690 3.960 0.000 0.000 0.242 139 G HA3 -0.271 3.690 3.960 0.000 0.000 0.242 139 G C -0.191 174.647 174.900 -0.104 0.000 1.033 139 G CA 0.083 45.069 45.100 -0.189 0.000 0.620 139 G HN 0.671 nan 8.290 nan 0.000 0.517 140 E N 2.594 122.735 120.200 -0.099 0.000 2.354 140 E HA 0.375 4.725 4.350 0.000 0.000 0.269 140 E C -2.117 174.487 176.600 0.006 0.000 1.036 140 E CA -1.277 55.100 56.400 -0.037 0.000 0.876 140 E CB 1.110 30.793 29.700 -0.028 0.000 1.009 140 E HN 0.301 nan 8.360 nan 0.000 0.416 141 P HA 0.161 nan 4.420 nan 0.000 0.276 141 P C -2.415 174.893 177.300 0.014 0.000 1.230 141 P CA -1.246 61.862 63.100 0.014 0.000 0.776 141 P CB 0.168 31.865 31.700 -0.005 0.000 0.888 142 P HA 0.156 nan 4.420 nan 0.000 0.275 142 P C -0.844 176.428 177.300 -0.047 0.000 1.228 142 P CA -0.187 62.911 63.100 -0.004 0.000 0.786 142 P CB 0.812 32.514 31.700 0.002 0.000 0.927 143 V N 2.915 122.778 119.914 -0.086 0.000 2.398 143 V HA 0.113 4.233 4.120 0.000 0.000 0.282 143 V C -0.002 175.971 176.094 -0.202 0.000 1.014 143 V CA -0.605 61.625 62.300 -0.117 0.000 0.838 143 V CB 1.843 33.608 31.823 -0.095 0.000 1.018 143 V HN 0.272 nan 8.190 nan 0.000 0.432 144 V N 7.130 126.891 119.914 -0.255 0.000 2.277 144 V HA 0.305 4.425 4.120 0.000 0.000 0.269 144 V C -1.113 174.679 176.094 -0.503 0.000 1.036 144 V CA -1.185 60.785 62.300 -0.550 0.000 0.821 144 V CB 1.432 32.843 31.823 -0.687 0.000 1.052 144 V HN 0.737 nan 8.190 nan 0.000 0.462 145 P HA 0.129 nan 4.420 nan 0.000 0.271 145 P C -0.517 176.779 177.300 -0.007 0.000 1.535 145 P CA 0.323 63.311 63.100 -0.187 0.000 0.820 145 P CB -0.495 31.166 31.700 -0.064 0.000 1.606 146 F N -2.812 117.240 119.950 0.170 0.000 2.686 146 F HA 0.543 5.070 4.527 0.000 0.000 0.311 146 F C -0.487 175.526 175.800 0.355 0.000 1.128 146 F CA -1.641 56.486 58.000 0.211 0.000 0.946 146 F CB 0.449 39.547 39.000 0.164 0.000 1.336 146 F HN -0.375 nan 8.300 nan 0.000 0.457 147 D N 1.599 122.280 120.400 0.470 0.000 2.339 147 D HA 0.337 4.977 4.640 0.000 0.000 0.245 147 D C -2.438 173.854 176.300 -0.012 0.000 1.115 147 D CA -0.844 53.303 54.000 0.246 0.000 0.917 147 D CB 1.194 42.075 40.800 0.134 0.000 1.192 147 D HN 0.245 nan 8.370 nan 0.000 0.428 148 P HA 0.189 nan 4.420 nan 0.000 0.274 148 P C -2.281 174.734 177.300 -0.475 0.000 1.246 148 P CA -0.924 61.528 63.100 -1.079 0.000 0.795 148 P CB -0.079 30.981 31.700 -1.067 0.000 1.006 149 P HA 0.186 nan 4.420 nan 0.000 0.272 149 P C -1.087 175.976 177.300 -0.395 0.000 1.223 149 P CA 0.383 63.189 63.100 -0.491 0.000 0.784 149 P CB 0.478 32.016 31.700 -0.271 0.000 0.923 150 F N -0.044 119.802 119.950 -0.174 0.000 2.618 150 F HA 0.549 5.077 4.527 0.001 0.000 0.332 150 F C -0.025 175.633 175.800 -0.237 0.000 1.061 150 F CA -0.998 56.956 58.000 -0.076 0.000 0.974 150 F CB 1.519 40.482 39.000 -0.063 0.000 1.310 150 F HN 0.079 nan 8.300 nan 0.000 0.491 151 F N 1.377 121.416 119.950 0.148 0.000 2.496 151 F HA 0.517 5.044 4.527 -0.000 0.000 0.341 151 F C -0.664 175.140 175.800 0.005 0.000 1.134 151 F CA -0.844 57.143 58.000 -0.022 0.000 0.968 151 F CB 1.645 40.589 39.000 -0.092 0.000 1.205 151 F HN -0.031 nan 8.300 nan 0.000 0.436 152 V N 5.002 124.952 119.914 0.059 0.000 2.407 152 V HA 0.497 4.617 4.120 0.000 0.000 0.278 152 V C -0.418 175.694 176.094 0.030 0.000 1.037 152 V CA -0.768 61.544 62.300 0.020 0.000 0.900 152 V CB 1.507 33.300 31.823 -0.050 0.000 0.983 152 V HN 0.616 nan 8.190 nan 0.000 0.459 153 K N 5.206 125.623 120.400 0.028 0.000 2.469 153 K HA 0.556 4.876 4.320 0.000 0.000 0.254 153 K C -3.055 173.551 176.600 0.009 0.000 0.939 153 K CA -1.994 54.315 56.287 0.036 0.000 0.812 153 K CB 2.440 34.978 32.500 0.065 0.000 1.301 153 K HN 0.273 nan 8.250 nan 0.000 0.433 154 P HA 0.048 nan 4.420 nan 0.000 0.276 154 P C -0.042 177.299 177.300 0.069 0.000 1.230 154 P CA -0.045 63.092 63.100 0.062 0.000 0.776 154 P CB 1.051 32.836 31.700 0.142 0.000 0.888 155 A N 3.752 126.625 122.820 0.089 0.000 2.076 155 A HA -0.188 4.132 4.320 0.000 0.000 0.220 155 A C 1.329 178.952 177.584 0.065 0.000 1.160 155 A CA 1.737 53.823 52.037 0.081 0.000 0.653 155 A CB -1.040 18.024 19.000 0.106 0.000 0.801 155 A HN 0.685 nan 8.150 nan 0.000 0.455 156 N N -1.303 117.444 118.700 0.078 0.000 2.238 156 N HA 0.069 4.809 4.740 0.000 0.000 0.222 156 N C 0.111 175.653 175.510 0.053 0.000 1.133 156 N CA 0.442 53.534 53.050 0.069 0.000 0.854 156 N CB -0.659 37.882 38.487 0.091 0.000 1.041 156 N HN 0.094 nan 8.380 nan 0.000 0.510 157 T N -0.907 113.668 114.554 0.035 0.000 2.816 157 T HA 0.688 5.038 4.350 0.000 0.000 0.282 157 T C 0.053 174.755 174.700 0.003 0.000 0.993 157 T CA -0.055 62.047 62.100 0.003 0.000 0.994 157 T CB 0.693 69.545 68.868 -0.026 0.000 1.025 157 T HN 0.475 nan 8.240 nan 0.000 0.529 158 G N -0.569 108.229 108.800 -0.004 0.000 2.677 158 G HA2 0.472 4.432 3.960 0.000 0.000 0.291 158 G HA3 0.472 4.432 3.960 0.000 0.000 0.291 158 G C -0.149 174.766 174.900 0.026 0.000 1.435 158 G CA -0.063 45.039 45.100 0.004 0.000 0.826 158 G HN 0.943 nan 8.290 nan 0.000 0.491 159 S N -0.716 115.000 115.700 0.028 0.000 3.521 159 S HA -0.249 4.221 4.470 0.000 0.000 0.328 159 S C 1.448 176.134 174.600 0.143 0.000 1.165 159 S CA 1.643 59.910 58.200 0.113 0.000 0.941 159 S CB -1.549 61.833 63.200 0.303 0.000 0.951 159 S HN 2.071 nan 8.310 nan 0.000 0.539 160 S N -2.111 113.626 115.700 0.062 0.000 3.380 160 S HA -0.198 4.272 4.470 0.000 0.000 0.300 160 S C 0.402 175.080 174.600 0.131 0.000 1.255 160 S CA 0.810 59.090 58.200 0.134 0.000 0.963 160 S CB -1.275 62.021 63.200 0.160 0.000 1.106 160 S HN 0.797 nan 8.310 nan 0.000 0.629 161 V N 0.999 120.924 119.914 0.019 0.000 2.529 161 V HA 0.430 4.550 4.120 0.000 0.000 0.292 161 V C 1.666 177.620 176.094 -0.234 0.000 1.028 161 V CA 1.147 63.342 62.300 -0.176 0.000 1.074 161 V CB 0.411 32.010 31.823 -0.373 0.000 0.958 161 V HN 1.103 nan 8.190 nan 0.000 0.481 162 G N 4.729 113.463 108.800 -0.110 0.000 2.148 162 G HA2 -0.239 3.721 3.960 0.000 0.000 0.254 162 G HA3 -0.239 3.721 3.960 0.000 0.000 0.254 162 G C 0.033 174.998 174.900 0.110 0.000 0.981 162 G CA 0.144 45.308 45.100 0.107 0.000 0.670 162 G HN 0.608 nan 8.290 nan 0.000 0.528 163 I N 1.309 121.957 120.570 0.130 0.000 2.353 163 I HA 0.499 4.669 4.170 0.000 0.000 0.293 163 I C 0.229 176.407 176.117 0.100 0.000 0.992 163 I CA -0.321 61.058 61.300 0.131 0.000 1.268 163 I CB 1.700 39.819 38.000 0.199 0.000 1.387 163 I HN 0.082 nan 8.210 nan 0.000 0.478 164 S N 5.499 121.163 115.700 -0.060 0.000 2.536 164 S HA 0.468 4.938 4.470 0.000 0.000 0.287 164 S C -0.504 173.780 174.600 -0.526 0.000 1.101 164 S CA -0.804 57.289 58.200 -0.177 0.000 0.950 164 S CB 2.248 65.397 63.200 -0.084 0.000 1.056 164 S HN 0.548 nan 8.310 nan 0.000 0.481 165 R N 2.279 122.362 120.500 -0.696 0.000 2.198 165 R HA 0.499 4.839 4.340 0.000 0.000 0.339 165 R C -1.407 174.597 176.300 -0.492 0.000 1.020 165 R CA -0.267 55.204 56.100 -1.048 0.000 0.864 165 R CB 0.294 30.039 30.300 -0.924 0.000 1.105 165 R HN 0.465 nan 8.270 nan 0.000 0.463 166 V N 5.548 125.218 119.914 -0.406 0.000 2.370 166 V HA 0.133 4.253 4.120 0.000 0.000 0.279 166 V C 0.693 176.592 176.094 -0.326 0.000 1.029 166 V CA -0.401 61.757 62.300 -0.237 0.000 0.870 166 V CB 1.519 33.309 31.823 -0.056 0.000 0.984 166 V HN 0.851 nan 8.190 nan 0.000 0.451 167 E N 3.706 123.750 120.200 -0.260 0.000 2.099 167 E HA 0.099 4.449 4.350 0.000 0.000 0.191 167 E C 0.489 176.913 176.600 -0.293 0.000 0.962 167 E CA 0.536 56.776 56.400 -0.267 0.000 0.826 167 E CB 0.399 30.001 29.700 -0.163 0.000 0.788 167 E HN 0.578 nan 8.360 nan 0.000 0.461 168 R N -0.629 119.751 120.500 -0.200 0.000 2.828 168 R HA 0.335 4.675 4.340 0.000 0.000 0.264 168 R C 0.637 176.884 176.300 -0.089 0.000 1.022 168 R CA -0.528 55.495 56.100 -0.129 0.000 1.021 168 R CB 0.410 30.695 30.300 -0.024 0.000 1.163 168 R HN -0.099 nan 8.270 nan 0.000 0.494 169 F N 1.054 121.003 119.950 -0.001 0.000 2.502 169 F HA -0.089 4.437 4.527 -0.000 0.000 0.298 169 F C 1.876 177.704 175.800 0.046 0.000 1.111 169 F CA 1.114 59.156 58.000 0.070 0.000 1.445 169 F CB 0.185 39.227 39.000 0.069 0.000 1.081 169 F HN 0.418 nan 8.300 nan 0.000 0.558 170 Q N -0.275 119.641 119.800 0.194 0.000 2.224 170 Q HA -0.151 4.189 4.340 0.000 0.000 0.203 170 Q C 0.899 176.949 176.000 0.083 0.000 0.970 170 Q CA 1.214 57.085 55.803 0.113 0.000 0.865 170 Q CB -0.376 28.403 28.738 0.069 0.000 0.922 170 Q HN 0.422 nan 8.270 nan 0.000 0.445 171 D N 0.196 120.635 120.400 0.066 0.000 2.339 171 D HA 0.062 4.702 4.640 0.000 0.000 0.217 171 D C 1.748 178.078 176.300 0.048 0.000 1.050 171 D CA -0.084 53.938 54.000 0.036 0.000 0.856 171 D CB 0.243 41.040 40.800 -0.006 0.000 0.922 171 D HN 0.127 nan 8.370 nan 0.000 0.518 172 L N 0.754 122.038 121.223 0.100 0.000 2.017 172 L HA -0.179 4.162 4.340 0.000 0.000 0.208 172 L C 2.343 179.254 176.870 0.067 0.000 1.073 172 L CA 1.484 56.388 54.840 0.107 0.000 0.745 172 L CB -0.018 42.164 42.059 0.205 0.000 0.894 172 L HN 0.005 nan 8.230 nan 0.000 0.432 173 E N -0.351 119.897 120.200 0.080 0.000 2.085 173 E HA -0.267 4.083 4.350 0.000 0.000 0.194 173 E C 2.041 178.672 176.600 0.052 0.000 0.994 173 E CA 1.379 57.821 56.400 0.070 0.000 0.801 173 E CB -0.027 29.714 29.700 0.068 0.000 0.743 173 E HN 0.569 nan 8.360 nan 0.000 0.453 174 A N 0.758 123.601 122.820 0.039 0.000 1.969 174 A HA -0.017 4.303 4.320 0.000 0.000 0.218 174 A C 2.302 179.893 177.584 0.012 0.000 1.169 174 A CA 1.520 53.573 52.037 0.028 0.000 0.635 174 A CB -0.523 18.492 19.000 0.024 0.000 0.810 174 A HN 0.396 nan 8.150 nan 0.000 0.445 175 A N -0.437 122.383 122.820 -0.001 0.000 1.929 175 A HA 0.076 4.397 4.320 0.000 0.000 0.216 175 A C 2.102 179.639 177.584 -0.080 0.000 1.176 175 A CA 1.260 53.280 52.037 -0.028 0.000 0.628 175 A CB -0.455 18.525 19.000 -0.034 0.000 0.816 175 A HN 0.448 nan 8.150 nan 0.000 0.444 176 L N -0.955 120.211 121.223 -0.095 0.000 2.156 176 L HA -0.098 4.242 4.340 0.000 0.000 0.208 176 L C 2.998 179.749 176.870 -0.198 0.000 1.095 176 L CA 0.816 55.505 54.840 -0.252 0.000 0.770 176 L CB -0.352 41.645 42.059 -0.104 0.000 0.914 176 L HN 0.427 nan 8.230 nan 0.000 0.439 177 A N -0.124 122.706 122.820 0.017 0.000 1.930 177 A HA -0.190 4.130 4.320 0.000 0.000 0.217 177 A C 2.157 179.760 177.584 0.032 0.000 1.175 177 A CA 1.363 53.459 52.037 0.097 0.000 0.627 177 A CB -0.494 18.551 19.000 0.075 0.000 0.815 177 A HN 0.325 nan 8.150 nan 0.000 0.443 178 L N -0.347 120.874 121.223 -0.004 0.000 2.072 178 L HA 0.055 4.396 4.340 0.000 0.000 0.205 178 L C 2.560 179.452 176.870 0.036 0.000 1.079 178 L CA 2.126 56.977 54.840 0.019 0.000 0.752 178 L CB -0.740 41.353 42.059 0.058 0.000 0.906 178 L HN 0.290 nan 8.230 nan 0.000 0.436 179 A N -0.972 121.822 122.820 -0.044 0.000 1.930 179 A HA -0.150 4.170 4.320 0.000 0.000 0.217 179 A C 1.842 179.394 177.584 -0.053 0.000 1.175 179 A CA 1.452 53.455 52.037 -0.057 0.000 0.627 179 A CB -0.974 17.860 19.000 -0.277 0.000 0.815 179 A HN 0.461 nan 8.150 nan 0.000 0.443 180 F N 0.182 120.148 119.950 0.027 0.000 2.802 180 F HA 0.095 4.623 4.527 0.002 0.000 0.300 180 F C 2.156 177.892 175.800 -0.107 0.000 1.168 180 F CA 0.172 58.162 58.000 -0.017 0.000 1.433 180 F CB -0.331 38.659 39.000 -0.015 0.000 1.115 180 F HN 0.198 nan 8.300 nan 0.000 0.582 181 R N -1.536 118.896 120.500 -0.114 0.000 2.200 181 R HA -0.058 4.282 4.340 0.000 0.000 0.208 181 R C 0.955 176.950 176.300 -0.509 0.000 1.033 181 R CA 1.016 56.870 56.100 -0.410 0.000 1.000 181 R CB -0.168 29.664 30.300 -0.780 0.000 0.906 181 R HN 0.305 nan 8.270 nan 0.000 0.462 182 Y N -0.880 119.456 120.300 0.060 0.000 2.462 182 Y HA 0.275 4.825 4.550 0.000 0.000 0.253 182 Y C 0.327 176.261 175.900 0.057 0.000 1.095 182 Y CA -0.473 57.650 58.100 0.039 0.000 1.283 182 Y CB 0.633 39.109 38.460 0.027 0.000 1.138 182 Y HN -0.122 nan 8.280 nan 0.000 0.522 183 D N -1.261 119.272 120.400 0.223 0.000 2.615 183 D HA 0.184 4.824 4.640 0.000 0.000 0.267 183 D C -0.002 176.459 176.300 0.268 0.000 1.236 183 D CA -0.220 53.903 54.000 0.205 0.000 0.839 183 D CB 1.560 42.483 40.800 0.204 0.000 1.380 183 D HN -0.165 nan 8.370 nan 0.000 0.433 184 E N 0.324 120.637 120.200 0.190 0.000 2.474 184 E HA 0.108 4.458 4.350 0.000 0.000 0.195 184 E C 0.010 176.723 176.600 0.187 0.000 1.039 184 E CA 0.292 56.758 56.400 0.110 0.000 0.881 184 E CB 0.562 30.275 29.700 0.022 0.000 0.970 184 E HN 0.224 nan 8.360 nan 0.000 0.486 185 K N 0.369 120.967 120.400 0.331 0.000 2.468 185 K HA 0.629 4.949 4.320 0.000 0.000 0.252 185 K C -1.561 175.238 176.600 0.332 0.000 0.932 185 K CA -0.582 55.920 56.287 0.359 0.000 0.794 185 K CB 2.069 34.688 32.500 0.198 0.000 1.241 185 K HN -0.042 nan 8.250 nan 0.000 0.428 186 A N 2.146 125.136 122.820 0.284 0.000 2.423 186 A HA 0.738 5.058 4.320 0.000 0.000 0.304 186 A C -1.086 176.549 177.584 0.085 0.000 1.104 186 A CA -0.713 51.343 52.037 0.032 0.000 0.757 186 A CB 1.492 20.269 19.000 -0.372 0.000 1.313 186 A HN 0.552 nan 8.150 nan 0.000 0.423 187 V N -1.080 118.878 119.914 0.073 0.000 2.628 187 V HA 0.853 4.973 4.120 0.000 0.000 0.306 187 V C -0.720 175.440 176.094 0.109 0.000 1.045 187 V CA -0.744 61.647 62.300 0.151 0.000 0.905 187 V CB 1.313 33.263 31.823 0.212 0.000 0.997 187 V HN 0.697 nan 8.190 nan 0.000 0.436 188 V N 3.753 123.746 119.914 0.132 0.000 2.378 188 V HA 0.539 4.659 4.120 0.000 0.000 0.288 188 V C -0.107 176.156 176.094 0.281 0.000 1.016 188 V CA -0.293 62.048 62.300 0.069 0.000 0.840 188 V CB 1.028 32.742 31.823 -0.181 0.000 0.994 188 V HN 1.055 nan 8.190 nan 0.000 0.431 189 E N 2.711 123.095 120.200 0.306 0.000 2.221 189 E HA 0.444 4.794 4.350 0.000 0.000 0.268 189 E C -0.678 176.091 176.600 0.280 0.000 0.933 189 E CA -1.043 55.536 56.400 0.298 0.000 0.809 189 E CB 2.501 32.325 29.700 0.207 0.000 1.190 189 E HN 0.490 nan 8.360 nan 0.000 0.406 190 K N 1.353 121.684 120.400 -0.115 0.000 2.379 190 K HA 0.263 4.583 4.320 0.000 0.000 0.284 190 K C -0.739 175.851 176.600 -0.017 0.000 1.044 190 K CA -0.196 56.015 56.287 -0.126 0.000 0.974 190 K CB 0.565 32.710 32.500 -0.593 0.000 0.962 190 K HN 0.547 nan 8.250 nan 0.000 0.474 191 A N 5.278 128.165 122.820 0.111 0.000 2.409 191 A HA 0.283 4.603 4.320 0.000 0.000 0.262 191 A C -0.393 177.151 177.584 -0.066 0.000 1.113 191 A CA -0.506 51.597 52.037 0.109 0.000 0.790 191 A CB 0.129 19.268 19.000 0.232 0.000 1.046 191 A HN 0.774 nan 8.150 nan 0.000 0.496 192 L N 2.591 123.699 121.223 -0.192 0.000 2.257 192 L HA 0.405 4.745 4.340 0.000 0.000 0.290 192 L C -0.066 176.729 176.870 -0.125 0.000 1.044 192 L CA 0.022 54.739 54.840 -0.206 0.000 0.810 192 L CB 1.314 43.174 42.059 -0.332 0.000 1.193 192 L HN 0.641 nan 8.230 nan 0.000 0.425 193 S N 3.593 119.254 115.700 -0.065 0.000 2.779 193 S HA 0.529 4.999 4.470 0.000 0.000 0.293 193 S C -2.046 172.540 174.600 -0.024 0.000 1.150 193 S CA -0.924 57.257 58.200 -0.032 0.000 1.057 193 S CB 1.516 64.705 63.200 -0.018 0.000 1.021 193 S HN 0.510 nan 8.310 nan 0.000 0.485 194 P HA 0.651 nan 4.420 nan 0.000 0.278 194 P C -1.111 176.170 177.300 -0.033 0.000 1.266 194 P CA -0.575 62.511 63.100 -0.023 0.000 0.807 194 P CB 1.034 32.721 31.700 -0.021 0.000 1.094 195 V N 0.454 120.342 119.914 -0.042 0.000 2.971 195 V HA 0.477 4.597 4.120 0.000 0.000 0.309 195 V C -0.914 175.178 176.094 -0.003 0.000 1.130 195 V CA -0.910 61.365 62.300 -0.041 0.000 0.964 195 V CB 2.503 34.220 31.823 -0.177 0.000 1.029 195 V HN 0.575 nan 8.190 nan 0.000 0.427 196 R N 3.483 124.019 120.500 0.060 0.000 2.562 196 R HA 0.586 4.926 4.340 0.000 0.000 0.298 196 R C -1.061 175.349 176.300 0.184 0.000 0.961 196 R CA -0.620 55.518 56.100 0.064 0.000 0.881 196 R CB 1.975 32.294 30.300 0.032 0.000 1.159 196 R HN 0.686 nan 8.270 nan 0.000 0.450 197 E N 4.090 124.388 120.200 0.163 0.000 2.113 197 E HA 0.265 4.615 4.350 0.000 0.000 0.273 197 E C -0.697 175.967 176.600 0.107 0.000 0.924 197 E CA -0.413 56.122 56.400 0.224 0.000 0.764 197 E CB 1.593 31.440 29.700 0.244 0.000 1.104 197 E HN 0.249 nan 8.360 nan 0.000 0.406 198 L N 2.793 124.090 121.223 0.122 0.000 2.329 198 L HA 0.444 4.784 4.340 0.000 0.000 0.279 198 L C 0.085 177.027 176.870 0.119 0.000 1.014 198 L CA -0.556 54.326 54.840 0.071 0.000 0.814 198 L CB 1.368 43.437 42.059 0.017 0.000 1.257 198 L HN 0.406 nan 8.230 nan 0.000 0.424 199 E N 2.361 122.599 120.200 0.063 0.000 2.248 199 E HA 0.600 4.950 4.350 0.000 0.000 0.267 199 E C -1.494 175.125 176.600 0.032 0.000 0.877 199 E CA -0.636 55.813 56.400 0.082 0.000 0.759 199 E CB 3.582 33.312 29.700 0.050 0.000 1.182 199 E HN 0.243 nan 8.360 nan 0.000 0.418 200 V N 1.772 121.732 119.914 0.076 0.000 2.686 200 V HA 0.694 4.814 4.120 0.000 0.000 0.306 200 V C -0.437 175.671 176.094 0.023 0.000 1.065 200 V CA -0.332 61.960 62.300 -0.012 0.000 0.894 200 V CB 1.841 33.653 31.823 -0.018 0.000 1.004 200 V HN 0.737 nan 8.190 nan 0.000 0.424 201 G N 4.727 113.453 108.800 -0.123 0.000 2.400 201 G HA2 0.602 4.562 3.960 0.000 0.000 0.301 201 G HA3 0.602 4.562 3.960 0.000 0.000 0.301 201 G C -1.059 173.911 174.900 0.117 0.000 1.154 201 G CA -0.410 44.730 45.100 0.065 0.000 0.852 201 G HN 0.935 nan 8.290 nan 0.000 0.511 202 V N 1.891 122.065 119.914 0.434 0.000 2.735 202 V HA 0.620 4.740 4.120 0.000 0.000 0.310 202 V C -0.701 175.603 176.094 0.350 0.000 1.061 202 V CA -0.830 61.587 62.300 0.196 0.000 0.913 202 V CB 1.703 33.317 31.823 -0.349 0.000 1.005 202 V HN 0.677 nan 8.190 nan 0.000 0.428 203 L N 3.069 124.414 121.223 0.202 0.000 2.408 203 L HA 1.047 5.387 4.340 0.000 0.000 0.268 203 L C -0.039 176.853 176.870 0.037 0.000 0.986 203 L CA 0.834 55.716 54.840 0.070 0.000 0.820 203 L CB 1.702 43.607 42.059 -0.256 0.000 1.303 203 L HN 1.118 nan 8.230 nan 0.000 0.411 204 G N 2.698 111.560 108.800 0.103 0.000 2.357 204 G HA2 -0.012 3.948 3.960 0.000 0.000 0.643 204 G HA3 -0.012 3.948 3.960 0.000 0.000 0.643 204 G C -1.748 173.299 174.900 0.246 0.000 1.358 204 G CA -1.024 44.156 45.100 0.134 0.000 0.986 204 G HN 0.625 nan 8.290 nan 0.000 0.620 205 N N 0.720 119.538 118.700 0.197 0.000 2.485 205 N HA 0.518 5.258 4.740 0.000 0.000 0.243 205 N C 1.444 177.070 175.510 0.193 0.000 0.987 205 N CA 0.504 53.652 53.050 0.164 0.000 0.940 205 N CB 1.535 40.071 38.487 0.081 0.000 1.122 205 N HN 1.238 nan 8.380 nan 0.000 0.509 206 V N 1.091 121.090 119.914 0.142 0.000 0.524 206 V HA -0.364 3.756 4.120 0.000 0.000 0.092 206 V C 0.123 176.183 176.094 -0.058 0.000 2.204 206 V CA 1.646 63.906 62.300 -0.066 0.000 3.556 206 V CB -1.273 30.391 31.823 -0.266 0.000 0.846 206 V HN 0.579 nan 8.190 nan 0.000 0.884 207 F N 2.128 122.188 119.950 0.182 0.000 2.309 207 F HA 0.681 5.208 4.527 0.000 0.000 0.366 207 F C 0.950 176.802 175.800 0.087 0.000 1.104 207 F CA 0.396 58.470 58.000 0.123 0.000 1.179 207 F CB 0.795 39.837 39.000 0.070 0.000 1.437 207 F HN 0.252 nan 8.300 nan 0.000 0.528 208 G N 1.880 110.755 108.800 0.126 0.000 2.502 208 G HA2 0.532 4.492 3.960 0.000 0.000 0.305 208 G HA3 0.532 4.492 3.960 0.000 0.000 0.305 208 G C -0.920 173.966 174.900 -0.023 0.000 1.190 208 G CA -0.706 44.358 45.100 -0.060 0.000 0.933 208 G HN 0.572 nan 8.290 nan 0.000 0.503 209 E N -0.543 119.658 120.200 0.001 0.000 2.151 209 E HA 0.616 4.966 4.350 0.000 0.000 0.275 209 E C -0.225 176.425 176.600 0.084 0.000 0.936 209 E CA -0.915 55.517 56.400 0.053 0.000 0.777 209 E CB 1.784 31.537 29.700 0.088 0.000 1.108 209 E HN 0.504 nan 8.360 nan 0.000 0.401 210 A N 2.851 125.680 122.820 0.015 0.000 2.316 210 A HA 0.440 4.760 4.320 0.000 0.000 0.284 210 A C 0.358 177.856 177.584 -0.143 0.000 1.115 210 A CA -0.395 51.610 52.037 -0.052 0.000 0.812 210 A CB 0.784 19.738 19.000 -0.077 0.000 1.064 210 A HN 0.797 nan 8.150 nan 0.000 0.489 211 S N 1.912 117.359 115.700 -0.421 0.000 2.707 211 S HA 0.686 5.156 4.470 0.000 0.000 0.276 211 S C -2.775 171.594 174.600 -0.384 0.000 1.179 211 S CA -1.253 56.529 58.200 -0.697 0.000 0.992 211 S CB 0.575 62.895 63.200 -1.468 0.000 1.030 211 S HN 0.439 nan 8.310 nan 0.000 0.554 212 P HA 0.260 nan 4.420 nan 0.000 0.274 212 P C -0.949 176.223 177.300 -0.215 0.000 1.237 212 P CA -0.586 62.386 63.100 -0.214 0.000 0.793 212 P CB 0.391 31.988 31.700 -0.171 0.000 0.977 213 V N 1.747 121.559 119.914 -0.170 0.000 2.614 213 V HA 0.468 4.589 4.120 0.000 0.000 0.291 213 V C 1.046 177.064 176.094 -0.126 0.000 1.049 213 V CA 0.252 62.460 62.300 -0.153 0.000 1.038 213 V CB 0.387 32.113 31.823 -0.162 0.000 0.980 213 V HN 0.732 nan 8.190 nan 0.000 0.481 214 G N 3.011 111.748 108.800 -0.105 0.000 2.452 214 G HA2 0.625 4.585 3.960 0.000 0.000 0.324 214 G HA3 0.625 4.585 3.960 0.000 0.000 0.324 214 G C -1.113 173.751 174.900 -0.059 0.000 1.214 214 G CA -0.460 44.590 45.100 -0.084 0.000 0.947 214 G HN 0.717 nan 8.290 nan 0.000 0.478 215 E N 1.001 121.166 120.200 -0.059 0.000 2.183 215 E HA 0.518 4.868 4.350 0.000 0.000 0.271 215 E C -0.903 175.658 176.600 -0.066 0.000 0.919 215 E CA -0.641 55.728 56.400 -0.051 0.000 0.781 215 E CB 2.020 31.688 29.700 -0.053 0.000 1.140 215 E HN 0.208 nan 8.360 nan 0.000 0.402 216 V N 5.210 125.076 119.914 -0.079 0.000 2.394 216 V HA 0.461 4.582 4.120 0.000 0.000 0.282 216 V C 0.002 176.017 176.094 -0.131 0.000 1.031 216 V CA -0.701 61.519 62.300 -0.134 0.000 0.881 216 V CB 1.168 32.800 31.823 -0.318 0.000 0.982 216 V HN 0.614 nan 8.190 nan 0.000 0.451 217 R N 4.130 124.555 120.500 -0.124 0.000 2.637 217 R HA 0.700 5.040 4.340 0.000 0.000 0.291 217 R C -1.244 174.986 176.300 -0.118 0.000 0.963 217 R CA -0.562 55.409 56.100 -0.215 0.000 0.901 217 R CB 2.210 32.418 30.300 -0.154 0.000 1.160 217 R HN 0.836 nan 8.270 nan 0.000 0.457 218 Y N -2.119 118.119 120.300 -0.104 0.000 2.677 218 Y HA 0.385 4.936 4.550 0.000 0.000 0.334 218 Y C -0.956 174.924 175.900 -0.032 0.000 1.196 218 Y CA -1.304 56.755 58.100 -0.069 0.000 1.059 218 Y CB 1.272 39.685 38.460 -0.078 0.000 1.315 218 Y HN 0.494 nan 8.280 nan 0.000 0.455 219 E N 1.596 121.887 120.200 0.151 0.000 2.683 219 E HA 0.773 5.123 4.350 0.000 0.000 0.224 219 E C -1.154 175.542 176.600 0.160 0.000 1.046 219 E CA -0.819 55.639 56.400 0.097 0.000 0.811 219 E CB 1.193 30.914 29.700 0.034 0.000 1.296 219 E HN 0.981 nan 8.360 nan 0.000 0.421 220 A N 2.634 125.614 122.820 0.266 0.000 2.610 220 A HA 0.531 4.851 4.320 0.000 0.000 0.291 220 A C -2.338 175.400 177.584 0.258 0.000 1.086 220 A CA -1.215 50.937 52.037 0.191 0.000 0.677 220 A CB 1.132 20.190 19.000 0.098 0.000 1.278 220 A HN 0.211 nan 8.150 nan 0.000 0.414 221 P HA 0.008 nan 4.420 nan 0.000 0.216 221 P C 0.060 177.684 177.300 0.540 0.000 1.153 221 P CA 2.126 65.411 63.100 0.308 0.000 0.858 221 P CB -0.105 31.778 31.700 0.305 0.000 0.789 222 F N -6.733 113.377 119.950 0.267 0.000 2.789 222 F HA 0.456 4.983 4.527 0.000 0.000 0.319 222 F C -1.027 174.702 175.800 -0.119 0.000 1.168 222 F CA -1.679 56.472 58.000 0.252 0.000 0.934 222 F CB 0.425 39.647 39.000 0.369 0.000 1.375 222 F HN -0.432 nan 8.300 nan 0.000 0.480 223 Y N 3.563 123.612 120.300 -0.419 0.000 2.532 223 Y HA 0.248 4.799 4.550 0.000 0.000 0.337 223 Y C -0.134 175.500 175.900 -0.443 0.000 1.274 223 Y CA -1.538 56.106 58.100 -0.760 0.000 1.817 223 Y CB -1.441 36.700 38.460 -0.532 0.000 1.769 223 Y HN 0.679 nan 8.280 nan 0.000 0.447 224 D N -0.198 119.829 120.400 -0.622 0.000 2.433 224 D HA -0.016 4.624 4.640 0.000 0.000 0.255 224 D C 1.317 177.413 176.300 -0.341 0.000 1.226 224 D CA -0.353 53.292 54.000 -0.591 0.000 1.015 224 D CB 0.238 40.544 40.800 -0.823 0.000 1.091 224 D HN 0.335 nan 8.370 nan 0.000 0.527 225 Y N -0.053 120.092 120.300 -0.258 0.000 2.081 225 Y HA -0.259 4.291 4.550 0.000 0.000 0.280 225 Y C 2.306 178.139 175.900 -0.112 0.000 1.163 225 Y CA 2.681 60.706 58.100 -0.124 0.000 1.135 225 Y CB -0.141 38.319 38.460 0.001 0.000 0.970 225 Y HN 0.694 nan 8.280 nan 0.000 0.498 226 E N -1.848 118.403 120.200 0.085 0.000 2.204 226 E HA -0.136 4.214 4.350 0.000 0.000 0.194 226 E C 1.726 178.273 176.600 -0.087 0.000 0.989 226 E CA 1.652 58.077 56.400 0.040 0.000 0.824 226 E CB -0.472 29.274 29.700 0.077 0.000 0.756 226 E HN 0.348 nan 8.360 nan 0.000 0.477 227 T N 0.592 115.046 114.554 -0.166 0.000 2.942 227 T HA -0.014 4.336 4.350 0.000 0.000 0.265 227 T C 1.560 176.142 174.700 -0.196 0.000 1.062 227 T CA 1.135 63.155 62.100 -0.133 0.000 1.139 227 T CB -0.018 68.769 68.868 -0.136 0.000 0.883 227 T HN 0.177 nan 8.240 nan 0.000 0.468 228 K N 0.206 120.301 120.400 -0.508 0.000 2.062 228 K HA -0.006 4.314 4.320 0.000 0.000 0.205 228 K C 1.306 177.336 176.600 -0.950 0.000 1.051 228 K CA 1.274 57.023 56.287 -0.897 0.000 0.941 228 K CB -0.058 31.527 32.500 -1.524 0.000 0.719 228 K HN 0.470 nan 8.250 nan 0.000 0.440 229 Y N -0.048 120.081 120.300 -0.285 0.000 2.467 229 Y HA 0.152 4.702 4.550 0.000 0.000 0.250 229 Y C 0.248 176.085 175.900 -0.105 0.000 1.155 229 Y CA -0.424 57.540 58.100 -0.227 0.000 1.249 229 Y CB 0.942 39.175 38.460 -0.379 0.000 1.146 229 Y HN -0.216 nan 8.280 nan 0.000 0.524 230 T N 3.323 117.878 114.554 0.001 0.000 2.744 230 T HA 0.254 4.604 4.350 0.000 0.000 0.291 230 T C -2.548 172.165 174.700 0.023 0.000 0.957 230 T CA -1.625 60.494 62.100 0.031 0.000 1.002 230 T CB 1.054 69.939 68.868 0.029 0.000 0.919 230 T HN -0.185 nan 8.240 nan 0.000 0.468 231 P HA 0.175 nan 4.420 nan 0.000 0.261 231 P C 1.076 178.393 177.300 0.029 0.000 1.183 231 P CA 1.001 64.122 63.100 0.036 0.000 0.761 231 P CB 0.235 31.960 31.700 0.041 0.000 0.785 232 G N 3.341 112.158 108.800 0.028 0.000 2.205 232 G HA2 -0.293 3.667 3.960 0.000 0.000 0.261 232 G HA3 -0.293 3.667 3.960 0.000 0.000 0.261 232 G C 1.373 176.290 174.900 0.029 0.000 0.980 232 G CA -0.173 44.942 45.100 0.026 0.000 0.632 232 G HN 0.464 nan 8.290 nan 0.000 0.533 233 R N 0.454 120.973 120.500 0.031 0.000 2.093 233 R HA 0.354 4.694 4.340 0.000 0.000 0.224 233 R C 1.522 177.865 176.300 0.072 0.000 1.101 233 R CA 1.243 57.370 56.100 0.045 0.000 0.979 233 R CB -0.368 29.951 30.300 0.031 0.000 0.877 233 R HN 0.895 nan 8.270 nan 0.000 0.441 234 A N 2.092 124.951 122.820 0.065 0.000 2.280 234 A HA 0.255 4.575 4.320 0.000 0.000 0.320 234 A C -0.548 177.054 177.584 0.029 0.000 1.366 234 A CA -0.438 51.643 52.037 0.073 0.000 0.938 234 A CB 0.414 19.502 19.000 0.146 0.000 1.157 234 A HN 0.123 nan 8.150 nan 0.000 0.536 235 E N 1.905 122.111 120.200 0.010 0.000 2.249 235 E HA 0.454 4.804 4.350 0.000 0.000 0.280 235 E C -1.268 175.312 176.600 -0.033 0.000 1.016 235 E CA -0.515 55.879 56.400 -0.011 0.000 0.830 235 E CB 0.964 30.653 29.700 -0.019 0.000 1.081 235 E HN 0.585 nan 8.360 nan 0.000 0.395 236 L N 5.820 127.026 121.223 -0.029 0.000 2.305 236 L HA 0.357 4.697 4.340 0.000 0.000 0.284 236 L C -1.425 175.419 176.870 -0.044 0.000 1.013 236 L CA -0.332 54.483 54.840 -0.041 0.000 0.819 236 L CB 1.058 43.096 42.059 -0.034 0.000 1.227 236 L HN 0.539 nan 8.230 nan 0.000 0.417 237 L N 6.738 127.930 121.223 -0.053 0.000 2.264 237 L HA 0.458 4.798 4.340 0.000 0.000 0.287 237 L C -0.645 176.190 176.870 -0.060 0.000 1.039 237 L CA -0.272 54.536 54.840 -0.053 0.000 0.829 237 L CB 1.085 43.111 42.059 -0.056 0.000 1.211 237 L HN 0.489 nan 8.230 nan 0.000 0.427 238 I N 5.059 125.593 120.570 -0.059 0.000 2.439 238 I HA 0.439 4.609 4.170 0.000 0.000 0.285 238 I C -2.045 174.034 176.117 -0.064 0.000 1.021 238 I CA -1.864 59.394 61.300 -0.071 0.000 1.091 238 I CB 2.287 40.240 38.000 -0.079 0.000 1.242 238 I HN 0.400 nan 8.210 nan 0.000 0.439 239 P HA 0.380 nan 4.420 nan 0.000 0.279 239 P C -0.469 176.788 177.300 -0.071 0.000 1.239 239 P CA -0.436 62.618 63.100 -0.078 0.000 0.789 239 P CB 0.738 32.394 31.700 -0.074 0.000 0.933 240 A N 4.872 127.644 122.820 -0.079 0.000 2.546 240 A HA 0.200 4.520 4.320 0.000 0.000 0.243 240 A C -1.604 175.941 177.584 -0.066 0.000 1.063 240 A CA -0.807 51.187 52.037 -0.072 0.000 0.757 240 A CB -0.876 18.076 19.000 -0.080 0.000 0.991 240 A HN 0.459 nan 8.150 nan 0.000 0.503 241 P HA 0.193 nan 4.420 nan 0.000 0.244 241 P C -0.946 176.324 177.300 -0.051 0.000 1.723 241 P CA 0.168 63.238 63.100 -0.051 0.000 1.110 241 P CB -0.199 31.474 31.700 -0.046 0.000 1.972 242 L N 1.893 123.082 121.223 -0.057 0.000 2.286 242 L HA 0.466 4.806 4.340 0.000 0.000 0.265 242 L C 0.641 177.478 176.870 -0.054 0.000 1.012 242 L CA -0.732 54.072 54.840 -0.059 0.000 0.818 242 L CB 0.717 42.730 42.059 -0.076 0.000 1.337 242 L HN -0.006 nan 8.230 nan 0.000 0.438 243 D N 1.775 122.144 120.400 -0.052 0.000 2.368 243 D HA 0.157 4.797 4.640 0.000 0.000 0.240 243 D C -1.409 174.860 176.300 -0.052 0.000 1.169 243 D CA -0.943 53.029 54.000 -0.047 0.000 0.906 243 D CB 0.406 41.181 40.800 -0.043 0.000 1.187 243 D HN 0.320 nan 8.370 nan 0.000 0.435 244 P HA -0.154 nan 4.420 nan 0.000 0.215 244 P C 1.196 178.465 177.300 -0.052 0.000 1.157 244 P CA 1.465 64.537 63.100 -0.046 0.000 0.874 244 P CB 0.142 31.819 31.700 -0.037 0.000 0.790 245 G N -1.260 107.510 108.800 -0.050 0.000 2.623 245 G HA2 -0.083 3.877 3.960 0.000 0.000 0.214 245 G HA3 -0.083 3.877 3.960 0.000 0.000 0.214 245 G C 1.350 176.208 174.900 -0.069 0.000 1.138 245 G CA 0.784 45.852 45.100 -0.053 0.000 0.794 245 G HN 0.226 nan 8.290 nan 0.000 0.535 246 T N 0.079 114.587 114.554 -0.077 0.000 2.896 246 T HA -0.042 4.308 4.350 0.000 0.000 0.263 246 T C 2.234 176.855 174.700 -0.132 0.000 1.050 246 T CA 0.749 62.789 62.100 -0.100 0.000 1.140 246 T CB -0.062 68.752 68.868 -0.089 0.000 0.877 246 T HN 0.136 nan 8.240 nan 0.000 0.457 247 Q N 0.622 120.351 119.800 -0.118 0.000 2.170 247 Q HA -0.137 4.203 4.340 0.000 0.000 0.203 247 Q C 2.022 177.938 176.000 -0.140 0.000 0.976 247 Q CA 1.365 57.088 55.803 -0.134 0.000 0.858 247 Q CB -0.024 28.651 28.738 -0.106 0.000 0.907 247 Q HN 0.440 nan 8.270 nan 0.000 0.433 248 E N -0.914 119.219 120.200 -0.111 0.000 2.072 248 E HA -0.067 4.283 4.350 0.000 0.000 0.190 248 E C 1.884 178.421 176.600 -0.106 0.000 0.982 248 E CA 1.474 57.817 56.400 -0.094 0.000 0.803 248 E CB -0.048 29.612 29.700 -0.067 0.000 0.755 248 E HN 0.271 nan 8.360 nan 0.000 0.453 249 T N -0.099 114.384 114.554 -0.119 0.000 2.821 249 T HA -0.100 4.250 4.350 0.000 0.000 0.267 249 T C 1.932 176.515 174.700 -0.195 0.000 1.046 249 T CA 1.086 63.113 62.100 -0.121 0.000 1.139 249 T CB -0.221 68.582 68.868 -0.109 0.000 0.871 249 T HN -0.031 nan 8.240 nan 0.000 0.454 250 V N 1.671 121.393 119.914 -0.320 0.000 2.261 250 V HA -0.229 3.891 4.120 0.000 0.000 0.246 250 V C 2.639 178.484 176.094 -0.414 0.000 1.047 250 V CA 1.694 63.614 62.300 -0.633 0.000 1.015 250 V CB -0.709 30.715 31.823 -0.666 0.000 0.642 250 V HN 0.500 nan 8.190 nan 0.000 0.446 251 Q N -0.370 119.291 119.800 -0.232 0.000 2.084 251 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 251 Q C 2.308 178.280 176.000 -0.047 0.000 0.978 251 Q CA 1.779 57.511 55.803 -0.118 0.000 0.844 251 Q CB -0.195 28.479 28.738 -0.107 0.000 0.898 251 Q HN 0.689 nan 8.270 nan 0.000 0.426 252 E N 0.500 120.671 120.200 -0.048 0.000 2.110 252 E HA -0.149 4.201 4.350 0.000 0.000 0.193 252 E C 2.007 178.632 176.600 0.041 0.000 0.988 252 E CA 0.714 57.113 56.400 -0.002 0.000 0.804 252 E CB 0.006 29.699 29.700 -0.012 0.000 0.745 252 E HN 0.317 nan 8.360 nan 0.000 0.458 253 L N 0.293 121.551 121.223 0.058 0.000 2.109 253 L HA -0.120 4.220 4.340 0.000 0.000 0.207 253 L C 2.514 179.531 176.870 0.246 0.000 1.086 253 L CA 0.748 55.686 54.840 0.163 0.000 0.760 253 L CB -0.330 41.883 42.059 0.257 0.000 0.910 253 L HN 0.146 nan 8.230 nan 0.000 0.437 254 A N 0.141 123.141 122.820 0.300 0.000 1.898 254 A HA -0.142 4.178 4.320 0.000 0.000 0.216 254 A C 2.181 179.857 177.584 0.154 0.000 1.181 254 A CA 1.251 53.455 52.037 0.278 0.000 0.620 254 A CB -0.583 18.579 19.000 0.269 0.000 0.819 254 A HN 0.360 nan 8.150 nan 0.000 0.442 255 L N -0.810 120.468 121.223 0.092 0.000 2.156 255 L HA -0.126 4.214 4.340 0.000 0.000 0.208 255 L C 2.588 179.523 176.870 0.109 0.000 1.095 255 L CA 1.606 56.486 54.840 0.068 0.000 0.770 255 L CB -0.406 41.675 42.059 0.038 0.000 0.914 255 L HN 0.461 nan 8.230 nan 0.000 0.439 256 K N 0.700 121.158 120.400 0.096 0.000 2.031 256 K HA -0.132 4.188 4.320 0.000 0.000 0.205 256 K C 2.205 178.847 176.600 0.069 0.000 1.049 256 K CA 1.205 57.537 56.287 0.075 0.000 0.939 256 K CB -0.021 32.519 32.500 0.067 0.000 0.717 256 K HN 0.220 nan 8.250 nan 0.000 0.438 257 A N 0.389 123.261 122.820 0.086 0.000 1.902 257 A HA -0.205 4.115 4.320 0.000 0.000 0.217 257 A C 2.065 179.691 177.584 0.070 0.000 1.181 257 A CA 1.394 53.464 52.037 0.055 0.000 0.623 257 A CB -0.944 18.078 19.000 0.036 0.000 0.818 257 A HN 0.550 nan 8.150 nan 0.000 0.443 258 Y N 0.343 120.627 120.300 -0.027 0.000 2.181 258 Y HA -0.203 4.347 4.550 0.001 0.000 0.288 258 Y C 2.475 178.322 175.900 -0.087 0.000 1.146 258 Y CA 2.352 60.429 58.100 -0.039 0.000 1.164 258 Y CB -0.055 38.403 38.460 -0.004 0.000 0.982 258 Y HN 0.288 nan 8.280 nan 0.000 0.515 259 K N -0.563 119.886 120.400 0.081 0.000 2.057 259 K HA -0.125 4.195 4.320 0.000 0.000 0.206 259 K C 1.911 178.433 176.600 -0.130 0.000 1.050 259 K CA 1.478 57.699 56.287 -0.110 0.000 0.935 259 K CB -0.317 32.100 32.500 -0.138 0.000 0.715 259 K HN 0.240 nan 8.250 nan 0.000 0.439 260 V N 1.977 121.852 119.914 -0.065 0.000 2.255 260 V HA -0.259 3.861 4.120 0.000 0.000 0.247 260 V C 2.300 178.346 176.094 -0.080 0.000 1.051 260 V CA 1.664 63.929 62.300 -0.057 0.000 1.018 260 V CB -0.356 31.452 31.823 -0.026 0.000 0.641 260 V HN 0.320 nan 8.190 nan 0.000 0.445 261 L N 0.443 121.609 121.223 -0.095 0.000 2.465 261 L HA 0.137 4.477 4.340 0.000 0.000 0.224 261 L C 1.677 178.452 176.870 -0.158 0.000 1.145 261 L CA 0.890 55.660 54.840 -0.116 0.000 0.834 261 L CB -0.879 41.107 42.059 -0.122 0.000 0.944 261 L HN 0.617 nan 8.230 nan 0.000 0.451 262 G N 0.569 109.252 108.800 -0.196 0.000 2.246 262 G HA2 -0.246 3.714 3.960 0.000 0.000 0.273 262 G HA3 -0.246 3.714 3.960 0.000 0.000 0.273 262 G C 0.178 174.902 174.900 -0.293 0.000 1.055 262 G CA 0.142 45.111 45.100 -0.219 0.000 0.851 262 G HN 0.121 nan 8.290 nan 0.000 0.500 263 V N -0.057 119.555 119.914 -0.503 0.000 2.655 263 V HA 0.373 4.493 4.120 0.000 0.000 0.300 263 V C 1.151 176.895 176.094 -0.585 0.000 1.044 263 V CA 0.237 62.142 62.300 -0.659 0.000 1.095 263 V CB 0.935 32.116 31.823 -1.071 0.000 0.952 263 V HN 0.506 nan 8.190 nan 0.000 0.485 264 R N 2.024 122.351 120.500 -0.289 0.000 2.778 264 R HA 0.653 4.993 4.340 0.000 0.000 0.277 264 R C 1.170 177.457 176.300 -0.022 0.000 0.977 264 R CA 0.130 56.162 56.100 -0.114 0.000 0.950 264 R CB 1.698 31.926 30.300 -0.120 0.000 1.165 264 R HN 0.960 nan 8.270 nan 0.000 0.474 265 G N 1.744 110.576 108.800 0.052 0.000 5.452 265 G HA2 -0.369 3.591 3.960 0.000 0.000 0.310 265 G HA3 -0.369 3.591 3.960 0.000 0.000 0.310 265 G C 0.010 175.012 174.900 0.170 0.000 1.392 265 G CA 0.913 46.045 45.100 0.053 0.000 0.942 265 G HN 0.622 nan 8.290 nan 0.000 0.776 266 M N -1.727 117.989 119.600 0.194 0.000 2.813 266 M HA 0.833 5.313 4.480 0.000 0.000 0.270 266 M C -0.853 175.604 176.300 0.263 0.000 1.267 266 M CA -0.362 55.092 55.300 0.257 0.000 0.822 266 M CB 2.045 34.705 32.600 0.101 0.000 1.671 266 M HN 2.304 nan 8.290 nan 0.000 0.468 267 A N 1.028 123.992 122.820 0.239 0.000 2.585 267 A HA 0.669 4.990 4.320 0.000 0.000 0.299 267 A C -1.939 175.748 177.584 0.172 0.000 1.047 267 A CA -0.746 51.394 52.037 0.173 0.000 0.723 267 A CB 1.635 20.843 19.000 0.346 0.000 1.275 267 A HN 0.927 nan 8.150 nan 0.000 0.408 268 R N 1.741 122.280 120.500 0.066 0.000 2.343 268 R HA 0.623 4.964 4.340 0.000 0.000 0.320 268 R C -1.431 174.915 176.300 0.078 0.000 0.956 268 R CA -0.361 55.833 56.100 0.156 0.000 0.836 268 R CB 1.277 31.654 30.300 0.127 0.000 1.151 268 R HN 0.571 nan 8.270 nan 0.000 0.450 269 V N 4.624 124.597 119.914 0.099 0.000 2.350 269 V HA 0.222 4.342 4.120 0.000 0.000 0.276 269 V C -0.413 175.674 176.094 -0.013 0.000 1.028 269 V CA -0.759 61.543 62.300 0.004 0.000 0.860 269 V CB 1.390 33.257 31.823 0.073 0.000 0.990 269 V HN 0.719 nan 8.190 nan 0.000 0.453 270 D N 4.049 124.327 120.400 -0.202 0.000 2.175 270 D HA 0.661 5.301 4.640 0.000 0.000 0.248 270 D C -0.543 175.469 176.300 -0.479 0.000 1.047 270 D CA 0.085 53.967 54.000 -0.197 0.000 0.883 270 D CB 1.728 42.398 40.800 -0.216 0.000 1.180 270 D HN 0.282 nan 8.370 nan 0.000 0.438 271 F N 0.441 120.224 119.950 -0.278 0.000 2.631 271 F HA 0.573 5.100 4.527 0.001 0.000 0.328 271 F C -0.484 175.137 175.800 -0.299 0.000 1.067 271 F CA -0.932 56.904 58.000 -0.272 0.000 0.969 271 F CB 1.281 40.223 39.000 -0.097 0.000 1.332 271 F HN 0.082 nan 8.300 nan 0.000 0.490 272 F N 1.574 121.706 119.950 0.304 0.000 2.565 272 F HA 0.633 5.160 4.527 -0.000 0.000 0.313 272 F C -1.024 174.932 175.800 0.260 0.000 1.091 272 F CA -1.199 56.934 58.000 0.221 0.000 0.915 272 F CB 1.896 41.002 39.000 0.176 0.000 1.208 272 F HN 0.103 nan 8.300 nan 0.000 0.453 273 L N 3.174 124.631 121.223 0.389 0.000 2.372 273 L HA 0.883 5.223 4.340 0.000 0.000 0.273 273 L C -1.181 175.807 176.870 0.196 0.000 0.989 273 L CA -0.361 54.617 54.840 0.230 0.000 0.841 273 L CB 1.123 43.250 42.059 0.113 0.000 1.225 273 L HN 0.646 nan 8.230 nan 0.000 0.414 274 A N 3.683 126.644 122.820 0.234 0.000 2.385 274 A HA 0.649 4.969 4.320 0.000 0.000 0.290 274 A C -0.007 177.667 177.584 0.151 0.000 1.094 274 A CA -0.274 51.868 52.037 0.175 0.000 0.729 274 A CB 0.493 19.599 19.000 0.177 0.000 1.194 274 A HN 0.833 nan 8.150 nan 0.000 0.442 275 E N 1.394 121.642 120.200 0.079 0.000 2.389 275 E HA -0.243 4.107 4.350 0.000 0.000 0.243 275 E C 1.070 177.691 176.600 0.036 0.000 1.154 275 E CA 1.435 57.867 56.400 0.053 0.000 0.723 275 E CB -1.512 28.224 29.700 0.060 0.000 1.261 275 E HN 2.380 nan 8.360 nan 0.000 0.390 276 G N -0.727 108.086 108.800 0.022 0.000 2.184 276 G HA2 -0.338 3.622 3.960 0.000 0.000 0.264 276 G HA3 -0.338 3.622 3.960 0.000 0.000 0.264 276 G C -0.001 174.878 174.900 -0.037 0.000 0.975 276 G CA 0.616 45.712 45.100 -0.007 0.000 0.642 276 G HN 0.271 nan 8.290 nan 0.000 0.536 277 E N -0.038 120.136 120.200 -0.044 0.000 2.191 277 E HA 0.631 4.981 4.350 0.000 0.000 0.278 277 E C 0.241 176.670 176.600 -0.285 0.000 0.972 277 E CA -0.594 55.688 56.400 -0.197 0.000 0.804 277 E CB 1.782 31.322 29.700 -0.268 0.000 1.110 277 E HN 0.334 nan 8.360 nan 0.000 0.394 278 L N 2.883 123.899 121.223 -0.345 0.000 2.322 278 L HA 0.415 4.755 4.340 0.000 0.000 0.279 278 L C -0.867 175.803 176.870 -0.333 0.000 1.036 278 L CA -0.692 54.038 54.840 -0.182 0.000 0.807 278 L CB 0.588 42.603 42.059 -0.074 0.000 1.226 278 L HN 0.457 nan 8.230 nan 0.000 0.433 279 Y N 2.565 123.011 120.300 0.244 0.000 2.457 279 Y HA 0.393 4.943 4.550 0.000 0.000 0.343 279 Y C -0.405 175.544 175.900 0.080 0.000 0.994 279 Y CA -0.625 57.581 58.100 0.176 0.000 1.031 279 Y CB 2.001 40.580 38.460 0.199 0.000 1.246 279 Y HN 0.355 nan 8.280 nan 0.000 0.449 280 L N 3.100 124.335 121.223 0.021 0.000 2.281 280 L HA 0.292 4.632 4.340 0.000 0.000 0.285 280 L C 0.675 177.304 176.870 -0.401 0.000 1.074 280 L CA -0.000 54.547 54.840 -0.489 0.000 0.817 280 L CB 0.669 42.435 42.059 -0.488 0.000 1.168 280 L HN 0.821 nan 8.230 nan 0.000 0.434 281 N N 3.108 121.441 118.700 -0.612 0.000 2.176 281 N HA -0.031 4.709 4.740 0.000 0.000 0.187 281 N C -0.507 174.767 175.510 -0.394 0.000 1.043 281 N CA 1.407 54.115 53.050 -0.569 0.000 0.851 281 N CB 0.376 38.275 38.487 -0.981 0.000 1.018 281 N HN 0.790 nan 8.380 nan 0.000 0.436 282 E N -1.711 118.251 120.200 -0.397 0.000 2.422 282 E HA 0.413 4.763 4.350 0.000 0.000 0.280 282 E C -1.744 174.714 176.600 -0.237 0.000 1.091 282 E CA -0.810 55.426 56.400 -0.273 0.000 0.849 282 E CB 0.731 30.315 29.700 -0.194 0.000 1.353 282 E HN -0.026 nan 8.360 nan 0.000 0.449 283 L N 1.104 122.234 121.223 -0.156 0.000 2.329 283 L HA 0.494 4.834 4.340 0.000 0.000 0.279 283 L C -0.828 176.006 176.870 -0.060 0.000 1.014 283 L CA -0.358 54.429 54.840 -0.088 0.000 0.814 283 L CB 1.703 43.730 42.059 -0.055 0.000 1.257 283 L HN 0.536 nan 8.230 nan 0.000 0.424 284 N N -0.365 118.315 118.700 -0.034 0.000 2.479 284 N HA 0.287 5.027 4.740 0.000 0.000 0.261 284 N C 0.613 176.117 175.510 -0.009 0.000 0.979 284 N CA -0.189 52.847 53.050 -0.023 0.000 0.930 284 N CB 1.618 40.082 38.487 -0.037 0.000 1.172 284 N HN 0.777 nan 8.380 nan 0.000 0.499 285 T N -0.500 114.060 114.554 0.010 0.000 2.985 285 T HA 0.077 4.427 4.350 0.000 0.000 0.266 285 T C 0.720 175.453 174.700 0.055 0.000 1.076 285 T CA 0.838 62.950 62.100 0.020 0.000 1.135 285 T CB -0.069 68.806 68.868 0.012 0.000 0.890 285 T HN 0.363 nan 8.240 nan 0.000 0.480 286 I N 3.563 124.200 120.570 0.112 0.000 2.750 286 I HA 0.341 4.511 4.170 0.000 0.000 0.279 286 I C -2.539 173.746 176.117 0.279 0.000 1.206 286 I CA -2.609 58.830 61.300 0.231 0.000 1.101 286 I CB 1.497 39.652 38.000 0.257 0.000 1.431 286 I HN 0.061 nan 8.210 nan 0.000 0.551 287 P HA 0.115 nan 4.420 nan 0.000 0.273 287 P C 0.367 177.688 177.300 0.035 0.000 1.250 287 P CA 0.031 63.096 63.100 -0.058 0.000 0.793 287 P CB 0.850 32.385 31.700 -0.275 0.000 1.011 288 G N -0.306 108.423 108.800 -0.118 0.000 2.544 288 G HA2 0.291 4.251 3.960 0.000 0.000 0.242 288 G HA3 0.291 4.251 3.960 0.000 0.000 0.242 288 G C -0.728 174.151 174.900 -0.033 0.000 1.247 288 G CA -0.353 44.747 45.100 0.001 0.000 0.840 288 G HN 0.379 nan 8.290 nan 0.000 0.578 289 F N 0.388 120.471 119.950 0.221 0.000 2.810 289 F HA 0.222 4.749 4.527 -0.000 0.000 0.353 289 F C 1.434 177.382 175.800 0.247 0.000 1.227 289 F CA -0.504 57.651 58.000 0.258 0.000 1.210 289 F CB 0.518 39.692 39.000 0.289 0.000 1.039 289 F HN 0.558 nan 8.300 nan 0.000 0.509 290 T N -3.255 111.475 114.554 0.294 0.000 2.816 290 T HA 0.242 4.592 4.350 0.000 0.000 0.282 290 T C -1.642 173.189 174.700 0.218 0.000 0.993 290 T CA -1.660 60.575 62.100 0.226 0.000 0.994 290 T CB 1.376 70.361 68.868 0.195 0.000 1.025 290 T HN -0.140 nan 8.240 nan 0.000 0.529 291 P HA 0.025 nan 4.420 nan 0.000 0.228 291 P C 1.055 178.434 177.300 0.131 0.000 1.151 291 P CA 0.872 64.069 63.100 0.161 0.000 0.770 291 P CB -0.075 31.698 31.700 0.122 0.000 0.786 292 T N -6.697 107.931 114.554 0.123 0.000 3.084 292 T HA 0.252 4.602 4.350 0.000 0.000 0.270 292 T C 0.667 175.394 174.700 0.046 0.000 1.008 292 T CA -0.294 61.849 62.100 0.072 0.000 0.900 292 T CB -0.322 68.568 68.868 0.037 0.000 1.084 292 T HN -0.198 nan 8.240 nan 0.000 0.538 293 S N 2.229 117.973 115.700 0.073 0.000 2.580 293 S HA 0.358 4.828 4.470 0.000 0.000 0.274 293 S C 1.091 175.691 174.600 -0.000 0.000 1.329 293 S CA -0.663 57.554 58.200 0.028 0.000 1.036 293 S CB 0.804 64.019 63.200 0.026 0.000 0.919 293 S HN 0.196 nan 8.310 nan 0.000 0.515 294 M N 1.333 120.929 119.600 -0.007 0.000 2.435 294 M HA 0.047 4.527 4.480 0.000 0.000 0.265 294 M C 1.585 177.856 176.300 -0.047 0.000 1.104 294 M CA 0.930 56.221 55.300 -0.014 0.000 1.140 294 M CB -1.328 31.284 32.600 0.020 0.000 1.372 294 M HN 0.828 nan 8.290 nan 0.000 0.456 295 Y N 2.414 122.602 120.300 -0.187 0.000 2.128 295 Y HA -0.158 4.392 4.550 0.001 0.000 0.284 295 Y C -0.720 175.073 175.900 -0.179 0.000 1.154 295 Y CA 2.226 60.207 58.100 -0.200 0.000 1.149 295 Y CB -1.545 36.733 38.460 -0.303 0.000 0.976 295 Y HN 0.163 nan 8.280 nan 0.000 0.505 296 P HA -0.068 nan 4.420 nan 0.000 0.221 296 P C 1.079 178.203 177.300 -0.294 0.000 1.150 296 P CA 1.798 64.622 63.100 -0.459 0.000 0.800 296 P CB 0.012 31.212 31.700 -0.833 0.000 0.787 297 R N -1.183 119.197 120.500 -0.200 0.000 2.148 297 R HA 0.019 4.359 4.340 0.000 0.000 0.223 297 R C 1.713 177.921 176.300 -0.154 0.000 1.088 297 R CA 0.643 56.669 56.100 -0.123 0.000 0.985 297 R CB -0.786 29.471 30.300 -0.070 0.000 0.880 297 R HN 0.150 nan 8.270 nan 0.000 0.451 298 L N -0.732 120.354 121.223 -0.228 0.000 2.109 298 L HA -0.057 4.283 4.340 0.000 0.000 0.207 298 L C 1.693 178.300 176.870 -0.438 0.000 1.086 298 L CA 1.611 56.258 54.840 -0.321 0.000 0.760 298 L CB -0.463 41.369 42.059 -0.379 0.000 0.910 298 L HN 0.037 nan 8.230 nan 0.000 0.437 299 F N 0.147 119.907 119.950 -0.317 0.000 2.416 299 F HA -0.077 4.450 4.527 -0.000 0.000 0.296 299 F C 2.395 178.094 175.800 -0.168 0.000 1.099 299 F CA 0.896 58.736 58.000 -0.267 0.000 1.427 299 F CB -0.239 38.548 39.000 -0.355 0.000 1.079 299 F HN 0.311 nan 8.300 nan 0.000 0.536 300 E N -0.015 120.185 120.200 0.001 0.000 2.418 300 E HA -0.070 4.280 4.350 0.000 0.000 0.197 300 E C 1.849 178.442 176.600 -0.012 0.000 1.026 300 E CA 0.964 57.368 56.400 0.007 0.000 0.862 300 E CB -0.230 29.470 29.700 -0.000 0.000 0.799 300 E HN 0.238 nan 8.360 nan 0.000 0.518 301 A N 1.047 123.834 122.820 -0.055 0.000 2.132 301 A HA 0.218 4.538 4.320 0.000 0.000 0.213 301 A C 2.106 179.653 177.584 -0.062 0.000 1.154 301 A CA 0.587 52.585 52.037 -0.065 0.000 0.753 301 A CB -0.122 18.818 19.000 -0.100 0.000 0.826 301 A HN 0.355 nan 8.150 nan 0.000 0.469 302 G N -1.805 106.964 108.800 -0.053 0.000 3.434 302 G HA2 0.407 4.367 3.960 0.000 0.000 0.258 302 G HA3 0.407 4.367 3.960 0.000 0.000 0.258 302 G C 1.003 175.930 174.900 0.045 0.000 1.128 302 G CA 0.360 45.447 45.100 -0.022 0.000 0.792 302 G HN 1.429 nan 8.290 nan 0.000 0.539 303 G N -0.893 107.930 108.800 0.038 0.000 2.159 303 G HA2 -0.247 3.713 3.960 0.000 0.000 0.256 303 G HA3 -0.247 3.713 3.960 0.000 0.000 0.256 303 G C 0.156 175.091 174.900 0.059 0.000 0.977 303 G CA 0.273 45.398 45.100 0.042 0.000 0.652 303 G HN 0.848 nan 8.290 nan 0.000 0.531 304 V N 1.365 121.335 119.914 0.094 0.000 2.275 304 V HA 0.733 4.853 4.120 0.000 0.000 0.272 304 V C 0.907 177.038 176.094 0.060 0.000 1.028 304 V CA -0.462 61.881 62.300 0.072 0.000 0.810 304 V CB 0.702 32.564 31.823 0.065 0.000 1.043 304 V HN 0.973 nan 8.190 nan 0.000 0.453 305 A N 3.348 126.200 122.820 0.054 0.000 2.386 305 A HA 0.340 4.660 4.320 0.000 0.000 0.246 305 A C 0.955 178.603 177.584 0.106 0.000 1.089 305 A CA 0.051 52.131 52.037 0.072 0.000 0.790 305 A CB 0.083 19.126 19.000 0.071 0.000 1.042 305 A HN 0.832 nan 8.150 nan 0.000 0.497 306 Y N 1.000 121.279 120.300 -0.034 0.000 2.114 306 Y HA -0.199 4.351 4.550 -0.000 0.000 0.282 306 Y C -0.540 175.371 175.900 0.019 0.000 1.165 306 Y CA 2.669 60.731 58.100 -0.064 0.000 1.148 306 Y CB -0.652 37.589 38.460 -0.366 0.000 0.972 306 Y HN 0.512 nan 8.280 nan 0.000 0.504 307 P HA -0.152 nan 4.420 nan 0.000 0.219 307 P C 1.084 178.446 177.300 0.104 0.000 1.150 307 P CA 1.796 64.987 63.100 0.152 0.000 0.814 307 P CB 0.039 31.785 31.700 0.075 0.000 0.787 308 E N -0.245 120.005 120.200 0.084 0.000 2.150 308 E HA -0.154 4.196 4.350 0.000 0.000 0.193 308 E C 1.748 178.380 176.600 0.054 0.000 0.985 308 E CA 0.743 57.173 56.400 0.051 0.000 0.814 308 E CB -1.167 28.551 29.700 0.031 0.000 0.752 308 E HN 0.004 nan 8.360 nan 0.000 0.466 309 L N 0.057 121.320 121.223 0.067 0.000 2.046 309 L HA -0.060 4.280 4.340 0.000 0.000 0.208 309 L C 2.046 179.005 176.870 0.149 0.000 1.077 309 L CA 1.665 56.523 54.840 0.031 0.000 0.747 309 L CB -0.408 41.666 42.059 0.025 0.000 0.896 309 L HN 0.258 nan 8.230 nan 0.000 0.432 310 L N -0.937 120.436 121.223 0.250 0.000 2.217 310 L HA -0.113 4.227 4.340 0.000 0.000 0.211 310 L C 2.741 179.806 176.870 0.324 0.000 1.107 310 L CA 0.953 55.989 54.840 0.327 0.000 0.783 310 L CB -0.590 41.687 42.059 0.364 0.000 0.919 310 L HN 0.296 nan 8.230 nan 0.000 0.442 311 R N 0.196 120.846 120.500 0.250 0.000 2.075 311 R HA -0.102 4.238 4.340 0.000 0.000 0.232 311 R C 2.510 178.954 176.300 0.241 0.000 1.126 311 R CA 0.979 57.268 56.100 0.315 0.000 0.963 311 R CB 0.035 30.409 30.300 0.122 0.000 0.858 311 R HN 0.212 nan 8.270 nan 0.000 0.435 312 R N 0.629 121.204 120.500 0.124 0.000 2.081 312 R HA -0.104 4.236 4.340 0.000 0.000 0.235 312 R C 2.363 178.685 176.300 0.037 0.000 1.131 312 R CA 1.051 57.184 56.100 0.055 0.000 0.960 312 R CB -0.686 29.604 30.300 -0.016 0.000 0.856 312 R HN 0.319 nan 8.270 nan 0.000 0.436 313 L N 0.181 121.432 121.223 0.047 0.000 2.046 313 L HA -0.160 4.180 4.340 0.000 0.000 0.208 313 L C 2.493 179.298 176.870 -0.108 0.000 1.077 313 L CA 1.024 55.839 54.840 -0.041 0.000 0.747 313 L CB -0.475 41.545 42.059 -0.066 0.000 0.896 313 L HN -0.051 nan 8.230 nan 0.000 0.432 314 V N -0.200 119.701 119.914 -0.022 0.000 2.427 314 V HA -0.277 3.843 4.120 0.000 0.000 0.248 314 V C 2.449 178.488 176.094 -0.091 0.000 1.051 314 V CA 1.948 64.201 62.300 -0.080 0.000 1.048 314 V CB -0.408 31.370 31.823 -0.075 0.000 0.666 314 V HN 0.517 nan 8.190 nan 0.000 0.456 315 E N 0.145 120.335 120.200 -0.016 0.000 2.072 315 E HA -0.189 4.161 4.350 0.000 0.000 0.191 315 E C 2.203 178.782 176.600 -0.034 0.000 0.985 315 E CA 1.126 57.520 56.400 -0.010 0.000 0.801 315 E CB -0.132 29.598 29.700 0.050 0.000 0.750 315 E HN 0.560 nan 8.360 nan 0.000 0.452 316 L N 0.512 121.713 121.223 -0.037 0.000 2.265 316 L HA -0.124 4.216 4.340 0.000 0.000 0.215 316 L C 2.536 179.352 176.870 -0.091 0.000 1.117 316 L CA 0.813 55.626 54.840 -0.046 0.000 0.782 316 L CB -0.317 41.724 42.059 -0.030 0.000 0.914 316 L HN 0.235 nan 8.230 nan 0.000 0.441 317 A N -0.209 122.534 122.820 -0.128 0.000 2.015 317 A HA -0.085 4.235 4.320 0.000 0.000 0.219 317 A C 2.046 179.539 177.584 -0.152 0.000 1.163 317 A CA 1.185 53.113 52.037 -0.183 0.000 0.646 317 A CB -0.390 18.498 19.000 -0.186 0.000 0.806 317 A HN 0.425 nan 8.150 nan 0.000 0.448 318 L N -0.361 120.801 121.223 -0.103 0.000 2.607 318 L HA 0.102 4.442 4.340 0.000 0.000 0.228 318 L C 0.482 177.317 176.870 -0.058 0.000 1.123 318 L CA -0.111 54.683 54.840 -0.077 0.000 0.890 318 L CB -0.014 42.008 42.059 -0.062 0.000 1.103 318 L HN 0.176 nan 8.230 nan 0.000 0.468 319 T N 0.000 114.520 114.554 -0.056 0.000 3.816 319 T HA 0.000 4.350 4.350 0.000 0.000 0.228 319 T CA 0.000 62.080 62.100 -0.033 0.000 1.349 319 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 319 T HN 0.000 nan 8.240 nan 0.000 0.658