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 1vce_1_A DATA FIRST_RESID 2 DATA SEQUENCE VLYFIGLGLY DERDITVKGL EIAKKCDYVF AEFYTSLXAG TTLGRIQKLI DATA SEQUENCE GKEIRVLSRE DVELNFENIV LPLAKENDVA FLTPGDPLVA TTHAELRIRA DATA SEQUENCE KRAGVESYVI HAPSIYSAVG ITGLHIYKFG KSATVAYPEG NWFPTSYYDV DATA SEQUENCE IKENAERGLH TLLFLDIKAE KRXYXTANEA XELLLKVEDX KKGGVFTDDT DATA SEQUENCE LVVVLARAGS LNPTIRAGYV KDLIREDFGD PPHILIVPGK LHIVEAEYLV DATA SEQUENCE EIAGAPREIL RVNV 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.014 176.094 -0.133 0.000 1.182 2 V CA 0.000 62.250 62.300 -0.084 0.000 1.235 2 V CB 0.000 31.721 31.823 -0.169 0.000 1.184 3 L N 6.367 127.492 121.223 -0.164 0.000 2.356 3 L HA 0.786 5.126 4.340 0.000 0.000 0.277 3 L C -1.743 175.020 176.870 -0.178 0.000 0.996 3 L CA -0.080 54.671 54.840 -0.147 0.000 0.822 3 L CB 1.728 43.715 42.059 -0.119 0.000 1.256 3 L HN 0.644 nan 8.230 nan 0.000 0.413 4 Y N 4.735 125.047 120.300 0.020 0.000 2.335 4 Y HA 0.523 5.073 4.550 0.000 0.000 0.338 4 Y C -0.771 175.112 175.900 -0.027 0.000 0.977 4 Y CA -0.288 57.861 58.100 0.082 0.000 1.114 4 Y CB 1.491 39.993 38.460 0.071 0.000 1.182 4 Y HN 0.417 nan 8.280 nan 0.000 0.463 5 F N 4.692 124.812 119.950 0.284 0.000 2.361 5 F HA 0.486 5.013 4.527 0.001 0.000 0.364 5 F C -0.183 175.668 175.800 0.085 0.000 1.120 5 F CA -0.546 57.562 58.000 0.179 0.000 1.102 5 F CB 0.476 39.546 39.000 0.116 0.000 1.183 5 F HN 0.211 nan 8.300 nan 0.000 0.476 6 I N 3.021 123.675 120.570 0.140 0.000 2.389 6 I HA 0.421 4.591 4.170 0.000 0.000 0.288 6 I C 0.560 176.671 176.117 -0.010 0.000 0.999 6 I CA -0.748 60.583 61.300 0.052 0.000 1.129 6 I CB 1.614 39.623 38.000 0.016 0.000 1.288 6 I HN 0.627 nan 8.210 nan 0.000 0.444 7 G N 5.607 114.411 108.800 0.006 0.000 2.415 7 G HA2 0.455 4.415 3.960 0.000 0.000 0.269 7 G HA3 0.455 4.415 3.960 0.000 0.000 0.269 7 G C 0.479 175.379 174.900 -0.000 0.000 1.209 7 G CA -0.432 44.665 45.100 -0.004 0.000 0.835 7 G HN 0.684 nan 8.290 nan 0.000 0.534 8 L N 1.673 122.891 121.223 -0.008 0.000 2.585 8 L HA 0.303 4.643 4.340 0.000 0.000 0.226 8 L C 1.564 178.461 176.870 0.045 0.000 1.113 8 L CA 0.626 55.479 54.840 0.021 0.000 0.876 8 L CB -0.697 41.385 42.059 0.038 0.000 1.072 8 L HN 0.967 nan 8.230 nan 0.000 0.468 9 G N 0.002 108.831 108.800 0.049 0.000 2.660 9 G HA2 -0.245 3.715 3.960 0.000 0.000 0.247 9 G HA3 -0.245 3.715 3.960 0.000 0.000 0.247 9 G C 0.192 175.140 174.900 0.080 0.000 1.328 9 G CA -0.249 44.891 45.100 0.066 0.000 0.884 9 G HN -0.002 nan 8.290 nan 0.000 0.531 10 L N -1.689 119.592 121.223 0.096 0.000 2.049 10 L HA 0.149 4.489 4.340 0.000 0.000 0.203 10 L C 2.397 179.376 176.870 0.180 0.000 1.074 10 L CA 1.955 56.868 54.840 0.122 0.000 0.749 10 L CB -0.299 41.825 42.059 0.109 0.000 0.907 10 L HN 0.597 nan 8.230 nan 0.000 0.439 11 Y N 0.068 120.382 120.300 0.023 0.000 2.569 11 Y HA 0.077 4.627 4.550 0.001 0.000 0.278 11 Y C 0.602 176.510 175.900 0.014 0.000 1.130 11 Y CA -0.159 57.950 58.100 0.015 0.000 1.280 11 Y CB 0.354 38.821 38.460 0.011 0.000 1.379 11 Y HN 0.341 nan 8.280 nan 0.000 0.508 12 D N -1.394 119.017 120.400 0.018 0.000 2.687 12 D HA 0.121 4.761 4.640 0.000 0.000 0.264 12 D C 0.705 177.003 176.300 -0.003 0.000 1.091 12 D CA -0.162 53.788 54.000 -0.083 0.000 1.123 12 D CB 0.027 40.794 40.800 -0.054 0.000 1.407 12 D HN 0.086 nan 8.370 nan 0.000 0.591 13 E N 0.226 120.417 120.200 -0.015 0.000 2.333 13 E HA -0.201 4.150 4.350 0.000 0.000 0.198 13 E C 1.041 177.654 176.600 0.022 0.000 1.007 13 E CA 0.822 57.228 56.400 0.010 0.000 0.845 13 E CB -0.253 29.446 29.700 -0.002 0.000 0.766 13 E HN 0.483 nan 8.360 nan 0.000 0.507 14 R N 0.508 121.025 120.500 0.029 0.000 2.310 14 R HA 0.055 4.395 4.340 0.000 0.000 0.202 14 R C 0.552 176.877 176.300 0.042 0.000 0.933 14 R CA 0.475 56.595 56.100 0.033 0.000 1.054 14 R CB 0.223 30.544 30.300 0.036 0.000 0.985 14 R HN 0.107 nan 8.270 nan 0.000 0.489 15 D N 0.898 121.330 120.400 0.053 0.000 2.349 15 D HA 0.001 4.641 4.640 0.000 0.000 0.224 15 D C 0.713 177.041 176.300 0.047 0.000 1.029 15 D CA 0.295 54.330 54.000 0.058 0.000 0.879 15 D CB 0.259 41.107 40.800 0.079 0.000 0.906 15 D HN 0.247 nan 8.370 nan 0.000 0.528 16 I N 1.627 122.219 120.570 0.037 0.000 2.720 16 I HA -0.005 4.165 4.170 0.000 0.000 0.287 16 I C 0.718 176.849 176.117 0.024 0.000 1.090 16 I CA -0.276 61.041 61.300 0.028 0.000 1.384 16 I CB 0.917 38.927 38.000 0.017 0.000 1.420 16 I HN -0.082 nan 8.210 nan 0.000 0.575 17 T N 3.187 117.756 114.554 0.023 0.000 2.882 17 T HA 0.171 4.521 4.350 0.000 0.000 0.287 17 T C 1.210 175.912 174.700 0.005 0.000 1.014 17 T CA -0.783 61.329 62.100 0.021 0.000 1.049 17 T CB 1.560 70.447 68.868 0.032 0.000 1.001 17 T HN 0.445 nan 8.240 nan 0.000 0.525 18 V N 1.683 121.599 119.914 0.004 0.000 2.332 18 V HA -0.170 3.950 4.120 0.000 0.000 0.248 18 V C 2.860 178.940 176.094 -0.022 0.000 1.055 18 V CA 2.344 64.639 62.300 -0.007 0.000 1.038 18 V CB -0.942 30.879 31.823 -0.004 0.000 0.651 18 V HN 1.050 nan 8.190 nan 0.000 0.450 19 K N 0.194 120.583 120.400 -0.018 0.000 2.020 19 K HA -0.198 4.122 4.320 0.000 0.000 0.212 19 K C 2.164 178.721 176.600 -0.072 0.000 1.050 19 K CA 1.974 58.238 56.287 -0.039 0.000 0.929 19 K CB -0.734 31.756 32.500 -0.016 0.000 0.714 19 K HN 0.484 nan 8.250 nan 0.000 0.443 20 G N 1.458 110.227 108.800 -0.051 0.000 2.418 20 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 20 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 20 G C 1.415 176.269 174.900 -0.077 0.000 1.158 20 G CA 0.885 45.944 45.100 -0.069 0.000 0.771 20 G HN 0.317 nan 8.290 nan 0.000 0.545 21 L N 0.788 121.980 121.223 -0.050 0.000 2.017 21 L HA 0.016 4.356 4.340 0.000 0.000 0.208 21 L C 2.685 179.517 176.870 -0.063 0.000 1.073 21 L CA 2.119 56.932 54.840 -0.045 0.000 0.745 21 L CB -0.719 41.324 42.059 -0.026 0.000 0.894 21 L HN 0.385 nan 8.230 nan 0.000 0.432 22 E N -0.495 119.664 120.200 -0.069 0.000 2.110 22 E HA -0.214 4.136 4.350 0.000 0.000 0.193 22 E C 2.281 178.812 176.600 -0.115 0.000 0.988 22 E CA 1.565 57.919 56.400 -0.076 0.000 0.804 22 E CB -0.193 29.468 29.700 -0.066 0.000 0.745 22 E HN 0.573 nan 8.360 nan 0.000 0.458 23 I N 1.201 121.666 120.570 -0.175 0.000 2.233 23 I HA -0.198 3.972 4.170 0.000 0.000 0.243 23 I C 2.591 178.571 176.117 -0.229 0.000 1.093 23 I CA 0.794 61.917 61.300 -0.295 0.000 1.380 23 I CB -0.321 37.352 38.000 -0.546 0.000 1.067 23 I HN 0.046 nan 8.210 nan 0.000 0.413 24 A N 0.726 123.448 122.820 -0.164 0.000 2.024 24 A HA -0.228 4.092 4.320 0.000 0.000 0.220 24 A C 2.264 179.811 177.584 -0.062 0.000 1.164 24 A CA 1.612 53.596 52.037 -0.087 0.000 0.643 24 A CB -0.458 18.510 19.000 -0.054 0.000 0.806 24 A HN 0.348 nan 8.150 nan 0.000 0.451 25 K N -0.463 119.896 120.400 -0.068 0.000 2.155 25 K HA -0.038 4.282 4.320 0.000 0.000 0.203 25 K C 1.523 178.091 176.600 -0.053 0.000 1.052 25 K CA 1.234 57.489 56.287 -0.054 0.000 0.948 25 K CB -0.057 32.413 32.500 -0.049 0.000 0.728 25 K HN 0.390 nan 8.250 nan 0.000 0.448 26 K N 0.072 120.437 120.400 -0.059 0.000 2.444 26 K HA 0.091 4.412 4.320 0.000 0.000 0.193 26 K C 0.188 176.775 176.600 -0.022 0.000 1.024 26 K CA -0.145 56.116 56.287 -0.043 0.000 1.077 26 K CB 0.274 32.749 32.500 -0.043 0.000 0.833 26 K HN 0.067 nan 8.250 nan 0.000 0.517 27 C N 2.280 121.571 119.300 -0.015 0.000 2.601 27 C HA 0.062 4.522 4.460 0.000 0.000 0.409 27 C C 1.647 176.617 174.990 -0.033 0.000 1.293 27 C CA -0.689 58.346 59.018 0.028 0.000 2.101 27 C CB 0.450 28.235 27.740 0.075 0.000 2.639 27 C HN 0.481 nan 8.230 nan 0.000 0.592 28 D N 0.233 120.610 120.400 -0.038 0.000 2.123 28 D HA -0.013 4.627 4.640 0.000 0.000 0.200 28 D C -0.178 175.830 176.300 -0.486 0.000 0.976 28 D CA 1.720 55.577 54.000 -0.239 0.000 0.831 28 D CB 0.074 40.779 40.800 -0.160 0.000 0.974 28 D HN 0.653 nan 8.370 nan 0.000 0.469 29 Y N -0.705 119.601 120.300 0.011 0.000 2.477 29 Y HA 0.455 5.005 4.550 -0.000 0.000 0.347 29 Y C -0.359 175.517 175.900 -0.039 0.000 0.981 29 Y CA -0.957 57.112 58.100 -0.052 0.000 1.033 29 Y CB 2.448 40.911 38.460 0.004 0.000 1.245 29 Y HN -0.416 nan 8.280 nan 0.000 0.455 30 V N 4.553 124.444 119.914 -0.039 0.000 2.443 30 V HA 0.446 4.566 4.120 0.000 0.000 0.293 30 V C -0.935 175.081 176.094 -0.130 0.000 1.021 30 V CA -0.971 61.330 62.300 0.003 0.000 0.848 30 V CB 0.827 32.651 31.823 0.002 0.000 0.998 30 V HN 0.525 nan 8.190 nan 0.000 0.424 31 F N 2.463 122.507 119.950 0.156 0.000 2.541 31 F HA 0.936 5.464 4.527 0.000 0.000 0.331 31 F C 0.490 176.409 175.800 0.198 0.000 1.057 31 F CA -0.486 57.636 58.000 0.204 0.000 0.975 31 F CB 2.081 41.222 39.000 0.236 0.000 1.246 31 F HN 0.603 nan 8.300 nan 0.000 0.484 32 A N 1.171 124.203 122.820 0.353 0.000 2.612 32 A HA 0.754 5.075 4.320 0.000 0.000 0.293 32 A C -1.736 175.811 177.584 -0.061 0.000 1.075 32 A CA -0.824 51.173 52.037 -0.066 0.000 0.680 32 A CB 1.804 20.710 19.000 -0.156 0.000 1.279 32 A HN 0.741 nan 8.150 nan 0.000 0.411 33 E N -0.690 119.210 120.200 -0.500 0.000 2.314 33 E HA 0.739 5.089 4.350 0.000 0.000 0.272 33 E C -1.601 174.583 176.600 -0.692 0.000 0.884 33 E CA -0.514 55.723 56.400 -0.271 0.000 0.753 33 E CB 1.278 30.912 29.700 -0.110 0.000 1.213 33 E HN 0.341 nan 8.360 nan 0.000 0.432 34 F N 2.083 122.046 119.950 0.022 0.000 2.790 34 F HA 0.241 4.768 4.527 0.000 0.000 0.371 34 F C -0.291 175.570 175.800 0.102 0.000 1.293 34 F CA -0.620 57.389 58.000 0.015 0.000 1.205 34 F CB 0.339 39.374 39.000 0.058 0.000 1.047 34 F HN 0.616 nan 8.300 nan 0.000 0.510 35 Y N -2.724 117.702 120.300 0.211 0.000 2.430 35 Y HA 0.199 4.749 4.550 0.000 0.000 0.248 35 Y C 1.857 177.845 175.900 0.148 0.000 1.108 35 Y CA 0.477 58.690 58.100 0.189 0.000 1.264 35 Y CB -1.042 37.515 38.460 0.160 0.000 1.172 35 Y HN 0.044 nan 8.280 nan 0.000 0.520 36 T N -2.686 111.746 114.554 -0.203 0.000 3.043 36 T HA 0.260 4.610 4.350 0.000 0.000 0.263 36 T C 0.725 175.441 174.700 0.026 0.000 1.094 36 T CA 0.668 62.719 62.100 -0.082 0.000 1.127 36 T CB -0.122 68.605 68.868 -0.235 0.000 0.905 36 T HN 0.260 nan 8.240 nan 0.000 0.490 37 S N -0.911 114.826 115.700 0.060 0.000 2.636 37 S HA 0.644 5.114 4.470 0.000 0.000 0.268 37 S C -2.021 172.644 174.600 0.110 0.000 1.159 37 S CA -0.919 57.339 58.200 0.096 0.000 0.815 37 S CB 1.229 64.470 63.200 0.068 0.000 1.130 37 S HN 0.356 nan 8.310 nan 0.000 0.471 41 G N -0.388 107.756 108.800 -1.093 0.000 3.502 41 G HA2 0.467 4.427 3.960 0.000 0.000 0.267 41 G HA3 0.467 4.427 3.960 0.000 0.000 0.267 41 G C 0.160 174.746 174.900 -0.523 0.000 1.090 41 G CA 1.120 45.486 45.100 -1.223 0.000 0.795 41 G HN 0.700 nan 8.290 nan 0.000 0.535 42 T N -0.701 113.642 114.554 -0.353 0.000 2.671 42 T HA 0.657 5.007 4.350 0.000 0.000 0.300 42 T C -0.954 173.629 174.700 -0.194 0.000 1.238 42 T CA 0.367 62.338 62.100 -0.215 0.000 1.020 42 T CB 1.485 70.253 68.868 -0.167 0.000 1.503 42 T HN 0.364 nan 8.240 nan 0.000 0.497 43 T N -0.058 114.396 114.554 -0.167 0.000 2.841 43 T HA 0.527 4.877 4.350 0.000 0.000 0.296 43 T C 0.807 175.389 174.700 -0.196 0.000 1.166 43 T CA -0.545 61.443 62.100 -0.186 0.000 1.007 43 T CB 1.148 69.941 68.868 -0.125 0.000 1.253 43 T HN 0.467 nan 8.240 nan 0.000 0.511 44 L N 1.771 122.854 121.223 -0.233 0.000 2.046 44 L HA 0.210 4.550 4.340 0.000 0.000 0.208 44 L C 2.477 179.301 176.870 -0.077 0.000 1.077 44 L CA 2.765 57.498 54.840 -0.178 0.000 0.747 44 L CB -1.305 40.662 42.059 -0.153 0.000 0.896 44 L HN 0.988 nan 8.230 nan 0.000 0.432 45 G N -0.724 108.033 108.800 -0.071 0.000 2.440 45 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 45 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 45 G C 1.742 176.620 174.900 -0.037 0.000 1.154 45 G CA 0.857 45.931 45.100 -0.043 0.000 0.767 45 G HN 0.433 nan 8.290 nan 0.000 0.552 46 R N -0.185 120.286 120.500 -0.048 0.000 2.092 46 R HA 0.113 4.453 4.340 0.000 0.000 0.231 46 R C 2.559 178.845 176.300 -0.023 0.000 1.119 46 R CA 0.907 56.985 56.100 -0.037 0.000 0.970 46 R CB -0.329 29.942 30.300 -0.048 0.000 0.864 46 R HN 0.391 nan 8.270 nan 0.000 0.440 47 I N 0.908 121.465 120.570 -0.020 0.000 2.202 47 I HA -0.277 3.894 4.170 0.000 0.000 0.242 47 I C 2.402 178.527 176.117 0.013 0.000 1.091 47 I CA 1.390 62.697 61.300 0.012 0.000 1.368 47 I CB -0.344 37.690 38.000 0.057 0.000 1.058 47 I HN 0.208 nan 8.210 nan 0.000 0.410 48 Q N 0.710 120.514 119.800 0.007 0.000 2.096 48 Q HA -0.276 4.064 4.340 0.000 0.000 0.204 48 Q C 2.251 178.245 176.000 -0.008 0.000 0.982 48 Q CA 1.651 57.455 55.803 0.002 0.000 0.850 48 Q CB -0.160 28.577 28.738 -0.003 0.000 0.901 48 Q HN 0.392 nan 8.270 nan 0.000 0.422 49 K N 0.453 120.846 120.400 -0.012 0.000 2.097 49 K HA -0.171 4.150 4.320 0.000 0.000 0.205 49 K C 1.998 178.591 176.600 -0.012 0.000 1.050 49 K CA 0.697 56.976 56.287 -0.014 0.000 0.938 49 K CB -0.043 32.448 32.500 -0.015 0.000 0.718 49 K HN 0.068 nan 8.250 nan 0.000 0.442 50 L N 1.622 122.840 121.223 -0.009 0.000 2.056 50 L HA -0.085 4.255 4.340 0.000 0.000 0.207 50 L C 1.911 178.774 176.870 -0.011 0.000 1.078 50 L CA 1.545 56.380 54.840 -0.008 0.000 0.749 50 L CB -0.264 41.793 42.059 -0.003 0.000 0.901 50 L HN 0.365 nan 8.230 nan 0.000 0.433 51 I N -4.084 116.480 120.570 -0.010 0.000 3.419 51 I HA 0.342 4.512 4.170 0.000 0.000 0.286 51 I C 1.388 177.490 176.117 -0.024 0.000 1.268 51 I CA 0.558 61.847 61.300 -0.017 0.000 1.414 51 I CB -0.789 37.203 38.000 -0.013 0.000 1.074 51 I HN 0.322 nan 8.210 nan 0.000 0.457 52 G N 2.130 110.917 108.800 -0.022 0.000 2.256 52 G HA2 -0.252 3.708 3.960 0.000 0.000 0.272 52 G HA3 -0.252 3.708 3.960 0.000 0.000 0.272 52 G C -0.189 174.690 174.900 -0.035 0.000 1.076 52 G CA 0.260 45.344 45.100 -0.027 0.000 0.882 52 G HN 0.610 nan 8.290 nan 0.000 0.497 53 K N -0.731 119.649 120.400 -0.032 0.000 2.568 53 K HA 0.343 4.663 4.320 0.000 0.000 0.273 53 K C -0.459 176.120 176.600 -0.035 0.000 0.951 53 K CA -0.984 55.277 56.287 -0.044 0.000 0.854 53 K CB 1.855 34.322 32.500 -0.055 0.000 1.424 53 K HN 0.196 nan 8.250 nan 0.000 0.427 54 E N 1.787 121.960 120.200 -0.045 0.000 2.331 54 E HA 0.259 4.609 4.350 0.000 0.000 0.272 54 E C -0.495 176.080 176.600 -0.042 0.000 1.036 54 E CA -0.138 56.241 56.400 -0.034 0.000 0.864 54 E CB 0.989 30.667 29.700 -0.036 0.000 1.035 54 E HN 0.290 nan 8.360 nan 0.000 0.408 55 I N 2.530 123.092 120.570 -0.013 0.000 2.406 55 I HA 0.259 4.429 4.170 0.000 0.000 0.290 55 I C 0.235 176.357 176.117 0.007 0.000 0.999 55 I CA -0.642 60.656 61.300 -0.003 0.000 1.124 55 I CB 1.584 39.632 38.000 0.079 0.000 1.289 55 I HN 0.232 nan 8.210 nan 0.000 0.441 56 R N 6.305 126.762 120.500 -0.071 0.000 2.205 56 R HA 0.424 4.765 4.340 0.000 0.000 0.342 56 R C -1.163 175.244 176.300 0.178 0.000 1.058 56 R CA -0.457 55.643 56.100 -0.001 0.000 0.904 56 R CB 0.731 30.944 30.300 -0.146 0.000 1.089 56 R HN 0.462 nan 8.270 nan 0.000 0.471 57 V N 6.975 127.017 119.914 0.212 0.000 2.508 57 V HA 0.157 4.277 4.120 0.000 0.000 0.281 57 V C 0.485 176.760 176.094 0.302 0.000 1.041 57 V CA -0.148 62.329 62.300 0.296 0.000 1.016 57 V CB 1.004 33.015 31.823 0.313 0.000 0.984 57 V HN 0.652 nan 8.190 nan 0.000 0.478 58 L N 4.621 126.060 121.223 0.360 0.000 2.331 58 L HA 0.574 4.914 4.340 0.000 0.000 0.275 58 L C 0.616 177.704 176.870 0.362 0.000 1.022 58 L CA -0.320 54.726 54.840 0.344 0.000 0.812 58 L CB 2.064 44.355 42.059 0.386 0.000 1.257 58 L HN 0.786 nan 8.230 nan 0.000 0.435 59 S N 1.320 117.166 115.700 0.244 0.000 2.681 59 S HA 0.282 4.752 4.470 0.000 0.000 0.270 59 S C 0.944 175.543 174.600 -0.002 0.000 1.209 59 S CA -0.624 57.665 58.200 0.148 0.000 0.988 59 S CB 1.443 64.680 63.200 0.061 0.000 1.006 59 S HN 0.738 nan 8.310 nan 0.000 0.558 60 R N 0.391 120.606 120.500 -0.475 0.000 2.105 60 R HA -0.151 4.189 4.340 0.000 0.000 0.239 60 R C 2.162 178.324 176.300 -0.230 0.000 1.135 60 R CA 1.883 57.489 56.100 -0.823 0.000 0.967 60 R CB -0.437 29.284 30.300 -0.965 0.000 0.861 60 R HN 0.925 nan 8.270 nan 0.000 0.442 61 E N 0.018 120.139 120.200 -0.132 0.000 2.106 61 E HA -0.176 4.174 4.350 0.000 0.000 0.192 61 E C 1.199 177.803 176.600 0.007 0.000 0.984 61 E CA 1.373 57.744 56.400 -0.049 0.000 0.806 61 E CB 0.071 29.749 29.700 -0.037 0.000 0.750 61 E HN 0.360 nan 8.360 nan 0.000 0.458 62 D N 0.034 120.457 120.400 0.038 0.000 2.123 62 D HA -0.151 4.489 4.640 0.000 0.000 0.196 62 D C 2.018 178.377 176.300 0.099 0.000 0.992 62 D CA 1.105 55.145 54.000 0.067 0.000 0.833 62 D CB -0.058 40.804 40.800 0.104 0.000 0.954 62 D HN 0.131 nan 8.370 nan 0.000 0.455 63 V N 1.414 121.426 119.914 0.164 0.000 2.239 63 V HA -0.174 3.946 4.120 0.000 0.000 0.242 63 V C 2.332 178.511 176.094 0.143 0.000 1.038 63 V CA 1.505 63.940 62.300 0.225 0.000 1.002 63 V CB -0.545 31.495 31.823 0.362 0.000 0.641 63 V HN 0.136 nan 8.190 nan 0.000 0.449 64 E N -0.196 120.064 120.200 0.100 0.000 2.160 64 E HA -0.199 4.151 4.350 0.000 0.000 0.195 64 E C 2.083 178.704 176.600 0.034 0.000 0.991 64 E CA 1.294 57.725 56.400 0.052 0.000 0.810 64 E CB -0.020 29.692 29.700 0.021 0.000 0.742 64 E HN 0.468 nan 8.360 nan 0.000 0.466 65 L N -0.285 120.956 121.223 0.031 0.000 2.425 65 L HA 0.082 4.422 4.340 0.000 0.000 0.215 65 L C 0.419 177.302 176.870 0.022 0.000 1.065 65 L CA 0.594 55.445 54.840 0.017 0.000 0.842 65 L CB 0.465 42.525 42.059 0.002 0.000 1.033 65 L HN -0.023 nan 8.230 nan 0.000 0.474 66 N N -1.924 116.796 118.700 0.033 0.000 2.305 66 N HA 0.046 4.786 4.740 0.000 0.000 0.248 66 N C 0.600 176.100 175.510 -0.017 0.000 1.290 66 N CA -0.203 52.849 53.050 0.003 0.000 0.873 66 N CB 0.388 38.862 38.487 -0.020 0.000 1.261 66 N HN 0.017 nan 8.380 nan 0.000 0.504 67 F N 2.900 122.769 119.950 -0.134 0.000 2.091 67 F HA -0.237 4.290 4.527 0.001 0.000 0.299 67 F C 2.409 178.071 175.800 -0.230 0.000 1.103 67 F CA 1.724 59.589 58.000 -0.227 0.000 1.228 67 F CB 0.235 39.106 39.000 -0.214 0.000 0.984 67 F HN 0.173 nan 8.300 nan 0.000 0.477 68 E N -0.288 119.886 120.200 -0.043 0.000 2.409 68 E HA -0.194 4.156 4.350 0.000 0.000 0.198 68 E C 1.121 177.617 176.600 -0.173 0.000 1.024 68 E CA 1.532 57.863 56.400 -0.115 0.000 0.861 68 E CB -1.037 28.654 29.700 -0.014 0.000 0.788 68 E HN 0.619 nan 8.360 nan 0.000 0.521 69 N N -0.015 118.584 118.700 -0.168 0.000 2.368 69 N HA 0.219 4.960 4.740 0.000 0.000 0.178 69 N C 1.740 177.131 175.510 -0.198 0.000 1.076 69 N CA 0.127 53.089 53.050 -0.147 0.000 0.889 69 N CB 0.435 38.868 38.487 -0.090 0.000 1.040 69 N HN 0.084 nan 8.380 nan 0.000 0.463 70 I N -0.444 119.952 120.570 -0.290 0.000 2.899 70 I HA 0.002 4.172 4.170 0.000 0.000 0.257 70 I C 1.647 177.408 176.117 -0.592 0.000 1.115 70 I CA 0.500 61.599 61.300 -0.335 0.000 1.451 70 I CB 0.052 37.880 38.000 -0.288 0.000 1.251 70 I HN -0.088 nan 8.210 nan 0.000 0.456 71 V N 1.107 120.435 119.914 -0.976 0.000 2.374 71 V HA -0.088 4.032 4.120 0.000 0.000 0.241 71 V C 2.338 177.952 176.094 -0.801 0.000 1.034 71 V CA 1.065 62.592 62.300 -1.289 0.000 1.037 71 V CB -0.387 30.288 31.823 -1.915 0.000 0.682 71 V HN 0.287 nan 8.190 nan 0.000 0.463 72 L N 0.129 120.913 121.223 -0.731 0.000 2.081 72 L HA -0.156 4.185 4.340 0.000 0.000 0.212 72 L C -0.020 176.694 176.870 -0.260 0.000 1.080 72 L CA 1.812 56.412 54.840 -0.400 0.000 0.754 72 L CB -1.959 39.939 42.059 -0.268 0.000 0.893 72 L HN 0.366 nan 8.230 nan 0.000 0.433 73 P HA -0.188 nan 4.420 nan 0.000 0.215 73 P C 1.937 179.139 177.300 -0.162 0.000 1.153 73 P CA 1.377 64.372 63.100 -0.175 0.000 0.853 73 P CB 0.082 31.682 31.700 -0.167 0.000 0.788 74 L N -1.220 119.875 121.223 -0.213 0.000 2.093 74 L HA -0.102 4.238 4.340 0.000 0.000 0.208 74 L C 2.337 179.154 176.870 -0.090 0.000 1.085 74 L CA 1.259 55.977 54.840 -0.204 0.000 0.755 74 L CB -1.090 40.760 42.059 -0.348 0.000 0.904 74 L HN -0.063 nan 8.230 nan 0.000 0.435 75 A N -0.496 122.261 122.820 -0.105 0.000 2.178 75 A HA -0.141 4.179 4.320 0.000 0.000 0.218 75 A C 2.223 179.786 177.584 -0.034 0.000 1.157 75 A CA 1.072 53.076 52.037 -0.054 0.000 0.689 75 A CB -0.254 18.686 19.000 -0.100 0.000 0.787 75 A HN 0.212 nan 8.150 nan 0.000 0.465 76 K N 0.005 120.377 120.400 -0.047 0.000 2.025 76 K HA -0.061 4.259 4.320 0.000 0.000 0.207 76 K C 0.744 177.342 176.600 -0.004 0.000 1.049 76 K CA 1.223 57.492 56.287 -0.029 0.000 0.933 76 K CB -0.051 32.425 32.500 -0.041 0.000 0.714 76 K HN 0.605 nan 8.250 nan 0.000 0.438 77 E N 0.570 120.776 120.200 0.010 0.000 2.789 77 E HA 0.158 4.509 4.350 0.000 0.000 0.208 77 E C -0.530 176.112 176.600 0.070 0.000 0.988 77 E CA -0.136 56.284 56.400 0.033 0.000 1.092 77 E CB 0.529 30.246 29.700 0.029 0.000 1.066 77 E HN 0.240 nan 8.360 nan 0.000 0.465 78 N N 0.385 119.137 118.700 0.087 0.000 3.020 78 N HA 0.182 4.922 4.740 0.000 0.000 0.248 78 N C -1.560 174.025 175.510 0.126 0.000 1.480 78 N CA -0.673 52.462 53.050 0.142 0.000 0.874 78 N CB 1.466 40.135 38.487 0.303 0.000 1.433 78 N HN -0.120 nan 8.380 nan 0.000 0.530 79 D N 0.786 121.272 120.400 0.143 0.000 2.373 79 D HA 0.432 5.072 4.640 0.000 0.000 0.227 79 D C -0.692 175.733 176.300 0.207 0.000 1.091 79 D CA -0.028 54.061 54.000 0.149 0.000 0.840 79 D CB 1.418 42.313 40.800 0.158 0.000 1.060 79 D HN 0.077 nan 8.370 nan 0.000 0.502 80 V N 1.461 121.493 119.914 0.198 0.000 2.628 80 V HA 0.851 4.971 4.120 0.000 0.000 0.306 80 V C 0.041 176.283 176.094 0.247 0.000 1.045 80 V CA -0.941 61.511 62.300 0.253 0.000 0.905 80 V CB 1.806 33.761 31.823 0.220 0.000 0.997 80 V HN 0.613 nan 8.190 nan 0.000 0.436 81 A N 3.572 126.559 122.820 0.278 0.000 2.365 81 A HA 0.847 5.167 4.320 0.000 0.000 0.318 81 A C -1.261 176.505 177.584 0.302 0.000 1.091 81 A CA -0.467 51.720 52.037 0.250 0.000 0.763 81 A CB 1.185 20.291 19.000 0.176 0.000 1.248 81 A HN 0.859 nan 8.150 nan 0.000 0.442 82 F N 3.600 123.549 119.950 -0.003 0.000 2.434 82 F HA 0.570 5.097 4.527 -0.000 0.000 0.355 82 F C -0.858 174.923 175.800 -0.031 0.000 1.115 82 F CA -0.884 57.103 58.000 -0.021 0.000 1.010 82 F CB 0.705 39.587 39.000 -0.196 0.000 1.234 82 F HN 0.461 nan 8.300 nan 0.000 0.439 83 L N 5.395 126.431 121.223 -0.313 0.000 2.375 83 L HA 0.612 4.952 4.340 0.000 0.000 0.271 83 L C -0.197 176.239 176.870 -0.723 0.000 1.107 83 L CA -0.408 54.200 54.840 -0.387 0.000 0.806 83 L CB 1.601 43.536 42.059 -0.207 0.000 1.146 83 L HN 0.557 nan 8.230 nan 0.000 0.447 84 T N 1.431 115.677 114.554 -0.513 0.000 2.923 84 T HA 0.391 4.741 4.350 0.000 0.000 0.311 84 T C -2.660 171.881 174.700 -0.264 0.000 1.183 84 T CA -1.143 60.657 62.100 -0.500 0.000 1.020 84 T CB 2.538 71.170 68.868 -0.393 0.000 1.165 84 T HN 0.264 nan 8.240 nan 0.000 0.482 85 P HA 0.366 nan 4.420 nan 0.000 0.272 85 P C 0.972 178.264 177.300 -0.012 0.000 1.230 85 P CA 0.814 63.888 63.100 -0.044 0.000 0.788 85 P CB 0.258 31.965 31.700 0.012 0.000 0.949 86 G N 1.881 110.701 108.800 0.034 0.000 2.634 86 G HA2 -0.253 3.707 3.960 0.000 0.000 0.309 86 G HA3 -0.253 3.707 3.960 0.000 0.000 0.309 86 G C -0.451 174.480 174.900 0.052 0.000 1.265 86 G CA 0.238 45.371 45.100 0.055 0.000 0.998 86 G HN 0.684 nan 8.290 nan 0.000 0.551 87 D N 1.939 122.380 120.400 0.069 0.000 2.233 87 D HA 0.375 5.015 4.640 0.000 0.000 0.240 87 D C -0.388 175.952 176.300 0.068 0.000 1.074 87 D CA -1.323 52.732 54.000 0.092 0.000 0.838 87 D CB 1.760 42.637 40.800 0.128 0.000 1.124 87 D HN 0.104 nan 8.370 nan 0.000 0.475 88 P HA -0.153 nan 4.420 nan 0.000 0.217 88 P C 1.221 178.587 177.300 0.110 0.000 1.148 88 P CA 1.036 64.187 63.100 0.085 0.000 0.834 88 P CB 0.401 32.157 31.700 0.094 0.000 0.783 89 L N -1.353 119.897 121.223 0.044 0.000 2.728 89 L HA 0.191 4.531 4.340 0.000 0.000 0.238 89 L C 0.533 177.370 176.870 -0.054 0.000 1.143 89 L CA -0.305 54.527 54.840 -0.014 0.000 0.937 89 L CB 0.530 42.568 42.059 -0.036 0.000 1.225 89 L HN -0.269 nan 8.230 nan 0.000 0.507 90 V N 1.166 121.052 119.914 -0.046 0.000 2.407 90 V HA 0.448 4.568 4.120 0.000 0.000 0.278 90 V C 1.073 177.063 176.094 -0.174 0.000 1.037 90 V CA -0.149 62.087 62.300 -0.106 0.000 0.900 90 V CB 1.112 32.912 31.823 -0.039 0.000 0.983 90 V HN 0.409 nan 8.190 nan 0.000 0.459 91 A N 3.704 126.360 122.820 -0.272 0.000 2.783 91 A HA -0.158 4.163 4.320 0.000 0.000 0.292 91 A C 0.684 178.078 177.584 -0.317 0.000 1.495 91 A CA 1.376 53.172 52.037 -0.401 0.000 0.787 91 A CB -2.044 16.514 19.000 -0.737 0.000 1.017 91 A HN 1.439 nan 8.150 nan 0.000 0.516 92 T N -4.961 109.430 114.554 -0.271 0.000 2.716 92 T HA 0.744 5.094 4.350 0.000 0.000 0.286 92 T C 0.521 175.051 174.700 -0.283 0.000 1.052 92 T CA 0.477 62.370 62.100 -0.344 0.000 1.024 92 T CB 1.558 70.090 68.868 -0.560 0.000 1.349 92 T HN 1.384 nan 8.240 nan 0.000 0.525 93 T N -2.691 111.673 114.554 -0.318 0.000 3.182 93 T HA 0.285 4.636 4.350 0.000 0.000 0.277 93 T C 0.844 175.478 174.700 -0.110 0.000 1.013 93 T CA -0.191 61.808 62.100 -0.169 0.000 0.900 93 T CB -0.911 67.895 68.868 -0.103 0.000 1.098 93 T HN 0.769 nan 8.240 nan 0.000 0.543 94 H N 0.839 119.857 119.070 -0.086 0.000 2.491 94 H HA 0.214 4.770 4.556 0.000 0.000 0.290 94 H C 2.603 177.777 175.328 -0.257 0.000 1.050 94 H CA 0.610 56.583 56.048 -0.125 0.000 1.309 94 H CB 0.075 29.808 29.762 -0.048 0.000 1.392 94 H HN 0.556 nan 8.280 nan 0.000 0.554 95 A N 1.234 123.984 122.820 -0.117 0.000 1.917 95 A HA -0.246 4.074 4.320 0.000 0.000 0.219 95 A C 2.230 179.707 177.584 -0.178 0.000 1.182 95 A CA 1.726 53.649 52.037 -0.191 0.000 0.633 95 A CB -0.310 18.609 19.000 -0.135 0.000 0.819 95 A HN 0.389 nan 8.150 nan 0.000 0.448 96 E N 0.268 120.395 120.200 -0.122 0.000 2.265 96 E HA -0.146 4.204 4.350 0.000 0.000 0.196 96 E C 1.800 178.335 176.600 -0.108 0.000 0.996 96 E CA 0.850 57.193 56.400 -0.096 0.000 0.832 96 E CB -0.262 29.396 29.700 -0.069 0.000 0.756 96 E HN 0.706 nan 8.360 nan 0.000 0.491 97 L N -0.043 121.082 121.223 -0.163 0.000 2.275 97 L HA -0.101 4.239 4.340 0.000 0.000 0.215 97 L C 2.624 179.472 176.870 -0.037 0.000 1.119 97 L CA 0.757 55.477 54.840 -0.200 0.000 0.790 97 L CB -0.284 41.504 42.059 -0.451 0.000 0.919 97 L HN -0.006 nan 8.230 nan 0.000 0.443 98 R N 0.105 120.532 120.500 -0.122 0.000 2.115 98 R HA -0.046 4.294 4.340 0.000 0.000 0.226 98 R C 2.223 178.518 176.300 -0.007 0.000 1.100 98 R CA 1.032 57.106 56.100 -0.043 0.000 0.980 98 R CB -0.228 29.972 30.300 -0.167 0.000 0.875 98 R HN 0.363 nan 8.270 nan 0.000 0.445 99 I N 0.618 121.167 120.570 -0.034 0.000 2.252 99 I HA -0.246 3.924 4.170 0.000 0.000 0.245 99 I C 2.363 178.485 176.117 0.007 0.000 1.102 99 I CA 1.309 62.596 61.300 -0.020 0.000 1.385 99 I CB -0.242 37.740 38.000 -0.031 0.000 1.064 99 I HN 0.118 nan 8.210 nan 0.000 0.414 100 R N 0.941 121.456 120.500 0.024 0.000 2.081 100 R HA -0.118 4.223 4.340 0.000 0.000 0.235 100 R C 2.478 178.824 176.300 0.077 0.000 1.131 100 R CA 1.445 57.578 56.100 0.055 0.000 0.960 100 R CB -0.523 29.835 30.300 0.097 0.000 0.856 100 R HN 0.354 nan 8.270 nan 0.000 0.436 101 A N 1.838 124.728 122.820 0.117 0.000 1.877 101 A HA -0.230 4.090 4.320 0.000 0.000 0.216 101 A C 2.126 179.737 177.584 0.044 0.000 1.186 101 A CA 1.596 53.699 52.037 0.111 0.000 0.620 101 A CB -0.429 18.680 19.000 0.182 0.000 0.822 101 A HN 0.249 nan 8.150 nan 0.000 0.443 102 K N -0.356 120.061 120.400 0.028 0.000 2.009 102 K HA -0.179 4.141 4.320 0.000 0.000 0.210 102 K C 2.186 178.785 176.600 -0.001 0.000 1.049 102 K CA 1.644 57.932 56.287 0.002 0.000 0.929 102 K CB -0.239 32.254 32.500 -0.011 0.000 0.714 102 K HN 0.421 nan 8.250 nan 0.000 0.440 103 R N -0.311 120.190 120.500 0.002 0.000 2.249 103 R HA -0.093 4.247 4.340 0.000 0.000 0.230 103 R C 1.823 178.120 176.300 -0.005 0.000 1.121 103 R CA 0.967 57.065 56.100 -0.003 0.000 0.997 103 R CB -0.127 30.172 30.300 -0.002 0.000 0.867 103 R HN 0.240 nan 8.270 nan 0.000 0.465 104 A N -0.040 122.778 122.820 -0.003 0.000 2.275 104 A HA 0.282 4.602 4.320 0.000 0.000 0.212 104 A C 1.309 178.883 177.584 -0.017 0.000 1.201 104 A CA 0.503 52.532 52.037 -0.014 0.000 0.843 104 A CB 0.145 19.133 19.000 -0.021 0.000 0.873 104 A HN 0.373 nan 8.150 nan 0.000 0.492 105 G N -1.172 107.622 108.800 -0.011 0.000 2.147 105 G HA2 -0.180 3.780 3.960 0.000 0.000 0.244 105 G HA3 -0.180 3.780 3.960 0.000 0.000 0.244 105 G C 0.026 174.919 174.900 -0.012 0.000 1.005 105 G CA 0.254 45.347 45.100 -0.012 0.000 0.713 105 G HN 0.828 nan 8.290 nan 0.000 0.515 106 V N 0.994 120.903 119.914 -0.010 0.000 2.370 106 V HA 0.395 4.515 4.120 0.000 0.000 0.283 106 V C 0.561 176.651 176.094 -0.006 0.000 1.023 106 V CA -1.012 61.283 62.300 -0.010 0.000 0.857 106 V CB 1.764 33.577 31.823 -0.017 0.000 0.985 106 V HN 0.333 nan 8.190 nan 0.000 0.443 107 E N 2.801 122.996 120.200 -0.010 0.000 2.338 107 E HA 0.356 4.706 4.350 0.000 0.000 0.272 107 E C -0.056 176.522 176.600 -0.036 0.000 1.029 107 E CA 0.041 56.419 56.400 -0.037 0.000 0.872 107 E CB 1.619 31.324 29.700 0.009 0.000 1.015 107 E HN 0.816 nan 8.360 nan 0.000 0.417 108 S N 2.645 118.278 115.700 -0.111 0.000 2.542 108 S HA 0.643 5.113 4.470 0.000 0.000 0.293 108 S C -1.148 173.349 174.600 -0.171 0.000 1.089 108 S CA -0.765 57.441 58.200 0.010 0.000 0.961 108 S CB 0.914 64.267 63.200 0.255 0.000 1.062 108 S HN 0.370 nan 8.310 nan 0.000 0.483 109 Y N 0.031 120.385 120.300 0.091 0.000 2.512 109 Y HA 0.634 5.184 4.550 0.000 0.000 0.348 109 Y C -0.545 175.517 175.900 0.270 0.000 0.990 109 Y CA -1.069 57.122 58.100 0.153 0.000 1.033 109 Y CB 2.250 40.818 38.460 0.180 0.000 1.259 109 Y HN 0.618 nan 8.280 nan 0.000 0.461 110 V N 4.764 124.846 119.914 0.280 0.000 2.384 110 V HA 0.395 4.515 4.120 0.000 0.000 0.287 110 V C -0.643 175.416 176.094 -0.058 0.000 1.020 110 V CA -0.714 61.647 62.300 0.103 0.000 0.850 110 V CB 1.374 33.130 31.823 -0.112 0.000 0.987 110 V HN 0.467 nan 8.190 nan 0.000 0.436 111 I N 4.922 125.477 120.570 -0.026 0.000 2.330 111 I HA 0.397 4.567 4.170 0.000 0.000 0.286 111 I C 0.519 176.565 176.117 -0.117 0.000 1.025 111 I CA -0.463 60.801 61.300 -0.061 0.000 1.197 111 I CB 0.594 38.600 38.000 0.009 0.000 1.358 111 I HN 0.587 nan 8.210 nan 0.000 0.467 112 H N 4.463 123.580 119.070 0.078 0.000 2.660 112 H HA 0.660 5.216 4.556 0.000 0.000 0.374 112 H C 0.121 175.476 175.328 0.045 0.000 1.291 112 H CA -0.222 55.860 56.048 0.057 0.000 1.437 112 H CB 1.457 31.249 29.762 0.050 0.000 1.509 112 H HN 0.724 nan 8.280 nan 0.000 0.614 113 A N 1.284 124.213 122.820 0.181 0.000 2.588 113 A HA 0.478 4.799 4.320 0.000 0.000 0.290 113 A C -2.736 174.906 177.584 0.098 0.000 1.136 113 A CA -1.609 50.493 52.037 0.108 0.000 0.681 113 A CB 0.724 19.768 19.000 0.073 0.000 1.282 113 A HN 0.390 nan 8.150 nan 0.000 0.421 114 P HA 0.268 nan 4.420 nan 0.000 0.266 114 P C -0.396 176.950 177.300 0.076 0.000 1.195 114 P CA 0.445 63.584 63.100 0.065 0.000 0.768 114 P CB 0.865 32.599 31.700 0.055 0.000 0.838 115 S N 2.165 117.912 115.700 0.079 0.000 2.536 115 S HA 0.340 4.811 4.470 0.000 0.000 0.298 115 S C 0.872 175.531 174.600 0.098 0.000 1.083 115 S CA -0.680 57.584 58.200 0.107 0.000 0.995 115 S CB 0.589 63.870 63.200 0.136 0.000 1.058 115 S HN 0.308 nan 8.310 nan 0.000 0.488 116 I N 4.125 124.769 120.570 0.123 0.000 2.454 116 I HA -0.009 4.161 4.170 0.000 0.000 0.254 116 I C 1.630 177.759 176.117 0.020 0.000 1.156 116 I CA 1.571 62.910 61.300 0.065 0.000 1.433 116 I CB -0.615 37.442 38.000 0.094 0.000 1.082 116 I HN 0.898 nan 8.210 nan 0.000 0.432 117 Y N 0.929 121.230 120.300 0.002 0.000 2.207 117 Y HA -0.305 4.245 4.550 0.000 0.000 0.287 117 Y C 2.732 178.537 175.900 -0.158 0.000 1.156 117 Y CA 2.069 60.135 58.100 -0.056 0.000 1.182 117 Y CB -0.402 38.092 38.460 0.057 0.000 0.979 117 Y HN 0.430 nan 8.280 nan 0.000 0.521 118 S N -1.194 114.468 115.700 -0.064 0.000 2.492 118 S HA 0.185 4.655 4.470 0.000 0.000 0.218 118 S C 2.066 176.573 174.600 -0.154 0.000 1.016 118 S CA 0.186 58.298 58.200 -0.147 0.000 0.916 118 S CB -0.472 62.712 63.200 -0.027 0.000 0.791 118 S HN 0.361 nan 8.310 nan 0.000 0.513 119 A N 2.316 125.074 122.820 -0.104 0.000 2.125 119 A HA 0.057 4.377 4.320 0.000 0.000 0.219 119 A C 2.296 179.794 177.584 -0.145 0.000 1.156 119 A CA 1.422 53.404 52.037 -0.092 0.000 0.671 119 A CB -1.217 17.754 19.000 -0.048 0.000 0.794 119 A HN 1.087 nan 8.150 nan 0.000 0.459 120 V N -2.000 117.769 119.914 -0.242 0.000 2.828 120 V HA -0.102 4.018 4.120 0.000 0.000 0.260 120 V C 2.143 178.108 176.094 -0.215 0.000 1.101 120 V CA 1.633 63.767 62.300 -0.276 0.000 1.123 120 V CB -1.853 29.658 31.823 -0.521 0.000 0.704 120 V HN 0.395 nan 8.190 nan 0.000 0.493 121 G N 0.353 109.032 108.800 -0.202 0.000 2.462 121 G HA2 -0.250 3.710 3.960 0.000 0.000 0.220 121 G HA3 -0.250 3.710 3.960 0.000 0.000 0.220 121 G C 1.485 176.287 174.900 -0.164 0.000 1.121 121 G CA 0.970 45.977 45.100 -0.155 0.000 0.758 121 G HN 0.601 nan 8.290 nan 0.000 0.559 122 I N 1.842 122.343 120.570 -0.115 0.000 2.916 122 I HA -0.102 4.068 4.170 0.000 0.000 0.267 122 I C 2.714 178.815 176.117 -0.027 0.000 1.263 122 I CA 1.549 62.817 61.300 -0.053 0.000 1.471 122 I CB 0.045 38.041 38.000 -0.007 0.000 1.089 122 I HN 0.296 nan 8.210 nan 0.000 0.468 123 T N -2.845 111.647 114.554 -0.103 0.000 3.113 123 T HA 0.176 4.527 4.350 0.000 0.000 0.256 123 T C 1.568 176.118 174.700 -0.249 0.000 1.131 123 T CA 0.547 62.618 62.100 -0.048 0.000 1.074 123 T CB 0.183 69.009 68.868 -0.069 0.000 0.944 123 T HN 0.520 nan 8.240 nan 0.000 0.516 124 G N 1.135 109.513 108.800 -0.704 0.000 2.199 124 G HA2 -0.212 3.748 3.960 0.000 0.000 0.254 124 G HA3 -0.212 3.748 3.960 0.000 0.000 0.254 124 G C -0.042 174.568 174.900 -0.483 0.000 0.982 124 G CA 0.120 44.568 45.100 -1.087 0.000 0.632 124 G HN 0.631 nan 8.290 nan 0.000 0.529 125 L N 2.173 123.210 121.223 -0.311 0.000 2.331 125 L HA 0.391 4.731 4.340 0.000 0.000 0.278 125 L C 0.652 177.501 176.870 -0.036 0.000 1.106 125 L CA -1.264 53.408 54.840 -0.280 0.000 0.824 125 L CB 0.536 42.361 42.059 -0.390 0.000 1.142 125 L HN 0.108 nan 8.230 nan 0.000 0.443 126 H N 4.047 123.113 119.070 -0.006 0.000 3.107 126 H HA -0.055 4.501 4.556 0.000 0.000 0.301 126 H C 0.955 176.316 175.328 0.055 0.000 0.981 126 H CA 0.271 56.289 56.048 -0.050 0.000 1.443 126 H CB 0.854 30.447 29.762 -0.282 0.000 1.479 126 H HN 0.627 nan 8.280 nan 0.000 0.564 127 I N 4.200 124.901 120.570 0.218 0.000 2.454 127 I HA -0.301 3.869 4.170 0.000 0.000 0.254 127 I C 1.836 178.076 176.117 0.205 0.000 1.156 127 I CA 0.976 62.379 61.300 0.171 0.000 1.433 127 I CB -0.049 37.923 38.000 -0.046 0.000 1.082 127 I HN 0.622 nan 8.210 nan 0.000 0.432 128 Y N 0.264 120.654 120.300 0.150 0.000 2.509 128 Y HA 0.018 4.568 4.550 0.000 0.000 0.293 128 Y C 1.862 177.833 175.900 0.119 0.000 1.133 128 Y CA 0.659 58.819 58.100 0.101 0.000 1.283 128 Y CB -0.897 37.582 38.460 0.031 0.000 1.001 128 Y HN -0.025 nan 8.280 nan 0.000 0.555 129 K N 0.124 120.207 120.400 -0.528 0.000 2.487 129 K HA 0.090 4.410 4.320 0.000 0.000 0.192 129 K C -0.748 175.670 176.600 -0.303 0.000 1.027 129 K CA -0.175 55.804 56.287 -0.514 0.000 1.054 129 K CB -0.122 31.900 32.500 -0.797 0.000 0.824 129 K HN 0.126 nan 8.250 nan 0.000 0.510 130 F N 0.667 120.538 119.950 -0.132 0.000 2.412 130 F HA 0.197 4.724 4.527 0.000 0.000 0.348 130 F C 1.451 177.246 175.800 -0.008 0.000 1.102 130 F CA -0.309 57.665 58.000 -0.044 0.000 1.196 130 F CB 0.923 39.886 39.000 -0.062 0.000 1.144 130 F HN -0.036 nan 8.300 nan 0.000 0.541 131 G N 2.208 111.089 108.800 0.134 0.000 2.773 131 G HA2 0.219 4.179 3.960 0.000 0.000 0.186 131 G HA3 0.219 4.179 3.960 0.000 0.000 0.186 131 G C -0.710 174.299 174.900 0.182 0.000 1.411 131 G CA -0.799 44.371 45.100 0.117 0.000 1.054 131 G HN 0.549 nan 8.290 nan 0.000 0.579 132 K N -0.142 120.343 120.400 0.141 0.000 2.485 132 K HA 0.234 4.554 4.320 0.000 0.000 0.277 132 K C -0.139 176.583 176.600 0.204 0.000 0.990 132 K CA 0.044 56.427 56.287 0.160 0.000 0.994 132 K CB 0.177 32.746 32.500 0.115 0.000 0.906 132 K HN 0.313 nan 8.250 nan 0.000 0.488 133 S N 0.926 116.778 115.700 0.254 0.000 2.722 133 S HA 0.800 5.270 4.470 0.000 0.000 0.292 133 S C -0.918 173.849 174.600 0.279 0.000 1.135 133 S CA -0.730 57.659 58.200 0.315 0.000 1.003 133 S CB 1.794 65.297 63.200 0.505 0.000 1.067 133 S HN 0.792 nan 8.310 nan 0.000 0.546 134 A N 0.580 123.587 122.820 0.312 0.000 2.602 134 A HA 0.795 5.115 4.320 0.000 0.000 0.290 134 A C -1.072 176.686 177.584 0.290 0.000 1.114 134 A CA -0.752 51.445 52.037 0.268 0.000 0.683 134 A CB 1.248 20.396 19.000 0.247 0.000 1.281 134 A HN 0.582 nan 8.150 nan 0.000 0.416 135 T N 0.892 115.560 114.554 0.191 0.000 2.824 135 T HA 0.517 4.867 4.350 0.000 0.000 0.282 135 T C -0.730 173.915 174.700 -0.092 0.000 0.993 135 T CA -0.319 61.843 62.100 0.104 0.000 0.967 135 T CB 1.326 70.240 68.868 0.077 0.000 0.960 135 T HN 0.610 nan 8.240 nan 0.000 0.441 136 V N 3.254 122.983 119.914 -0.309 0.000 2.372 136 V HA 0.559 4.679 4.120 0.000 0.000 0.261 136 V C 0.588 176.429 176.094 -0.422 0.000 1.055 136 V CA -0.675 61.172 62.300 -0.756 0.000 0.930 136 V CB 0.221 31.591 31.823 -0.755 0.000 1.031 136 V HN 1.064 nan 8.190 nan 0.000 0.479 137 A N 4.915 127.581 122.820 -0.257 0.000 2.306 137 A HA 0.654 4.974 4.320 0.000 0.000 0.314 137 A C -0.549 176.974 177.584 -0.102 0.000 1.164 137 A CA -0.528 51.449 52.037 -0.100 0.000 0.822 137 A CB 0.269 19.310 19.000 0.068 0.000 1.130 137 A HN 0.735 nan 8.150 nan 0.000 0.496 138 Y N 2.256 122.516 120.300 -0.067 0.000 2.632 138 Y HA 0.152 4.702 4.550 0.000 0.000 0.329 138 Y C -1.660 174.160 175.900 -0.134 0.000 1.174 138 Y CA -0.706 57.333 58.100 -0.102 0.000 1.469 138 Y CB 0.218 38.643 38.460 -0.059 0.000 1.242 138 Y HN 0.511 nan 8.280 nan 0.000 0.540 139 P HA 0.045 nan 4.420 nan 0.000 0.269 139 P C -1.017 176.272 177.300 -0.019 0.000 1.215 139 P CA 0.016 62.968 63.100 -0.247 0.000 0.780 139 P CB 0.708 31.999 31.700 -0.681 0.000 0.898 140 E N 0.822 121.071 120.200 0.082 0.000 2.241 140 E HA 0.520 4.870 4.350 0.000 0.000 0.263 140 E C 0.574 177.256 176.600 0.137 0.000 0.882 140 E CA 0.204 56.664 56.400 0.102 0.000 0.769 140 E CB 1.063 30.836 29.700 0.122 0.000 1.185 140 E HN 0.591 nan 8.360 nan 0.000 0.415 141 G N 4.477 113.330 108.800 0.088 0.000 2.596 141 G HA2 -0.389 3.571 3.960 0.000 0.000 0.304 141 G HA3 -0.389 3.571 3.960 0.000 0.000 0.304 141 G C 0.669 175.649 174.900 0.134 0.000 1.189 141 G CA 0.434 45.592 45.100 0.098 0.000 0.986 141 G HN 0.583 nan 8.290 nan 0.000 0.548 142 N N 0.271 119.073 118.700 0.169 0.000 2.280 142 N HA 0.049 4.789 4.740 0.000 0.000 0.192 142 N C 0.335 176.004 175.510 0.265 0.000 1.109 142 N CA 0.268 53.429 53.050 0.185 0.000 0.855 142 N CB 0.304 38.884 38.487 0.155 0.000 0.974 142 N HN 0.557 nan 8.380 nan 0.000 0.482 143 W N 1.164 122.512 121.300 0.081 0.000 2.358 143 W HA 0.233 4.893 4.660 0.000 0.000 0.307 143 W C -1.297 175.300 176.519 0.129 0.000 1.203 143 W CA -0.458 56.944 57.345 0.095 0.000 1.279 143 W CB 0.149 29.644 29.460 0.058 0.000 1.264 143 W HN -0.171 nan 8.180 nan 0.000 0.474 144 F N 9.100 128.783 119.950 -0.446 0.000 2.359 144 F HA 0.381 4.908 4.527 0.001 0.000 0.369 144 F C -1.952 173.554 175.800 -0.490 0.000 1.084 144 F CA -2.954 54.852 58.000 -0.322 0.000 1.096 144 F CB 0.541 39.425 39.000 -0.195 0.000 1.335 144 F HN 0.137 nan 8.300 nan 0.000 0.457 145 P HA 0.172 nan 4.420 nan 0.000 0.265 145 P C 0.215 177.570 177.300 0.092 0.000 1.193 145 P CA 0.350 63.422 63.100 -0.046 0.000 0.765 145 P CB 0.762 32.557 31.700 0.158 0.000 0.823 146 T N -3.453 111.017 114.554 -0.140 0.000 3.186 146 T HA 0.016 4.366 4.350 0.000 0.000 0.292 146 T C 1.455 175.886 174.700 -0.448 0.000 0.915 146 T CA 0.386 62.225 62.100 -0.435 0.000 0.902 146 T CB -0.715 67.961 68.868 -0.319 0.000 1.192 146 T HN 0.285 nan 8.240 nan 0.000 0.563 147 S N 2.258 117.854 115.700 -0.174 0.000 2.387 147 S HA -0.255 4.215 4.470 0.000 0.000 0.230 147 S C 1.957 176.558 174.600 0.003 0.000 1.035 147 S CA 1.419 59.600 58.200 -0.032 0.000 1.014 147 S CB -1.335 61.912 63.200 0.077 0.000 0.836 147 S HN 0.824 nan 8.310 nan 0.000 0.466 148 Y N -0.018 120.346 120.300 0.106 0.000 2.384 148 Y HA -0.023 4.528 4.550 0.000 0.000 0.289 148 Y C 2.285 178.246 175.900 0.101 0.000 1.152 148 Y CA 0.485 58.641 58.100 0.093 0.000 1.258 148 Y CB -1.178 37.325 38.460 0.072 0.000 0.979 148 Y HN 0.312 nan 8.280 nan 0.000 0.549 149 Y N 1.946 122.044 120.300 -0.336 0.000 2.200 149 Y HA -0.164 4.386 4.550 0.000 0.000 0.290 149 Y C 1.779 177.645 175.900 -0.057 0.000 1.137 149 Y CA 1.890 59.883 58.100 -0.178 0.000 1.163 149 Y CB -0.356 37.924 38.460 -0.301 0.000 0.988 149 Y HN 0.115 nan 8.280 nan 0.000 0.518 150 D N -0.574 119.874 120.400 0.080 0.000 2.219 150 D HA -0.145 4.496 4.640 0.000 0.000 0.205 150 D C 2.342 178.642 176.300 0.001 0.000 0.970 150 D CA 1.218 55.240 54.000 0.038 0.000 0.851 150 D CB -0.167 40.674 40.800 0.068 0.000 0.943 150 D HN 0.331 nan 8.370 nan 0.000 0.488 151 V N 1.380 121.315 119.914 0.035 0.000 2.307 151 V HA -0.201 3.919 4.120 0.000 0.000 0.245 151 V C 2.563 178.669 176.094 0.020 0.000 1.045 151 V CA 1.025 63.358 62.300 0.054 0.000 1.024 151 V CB -0.318 31.573 31.823 0.112 0.000 0.651 151 V HN 0.152 nan 8.190 nan 0.000 0.449 152 I N -0.009 120.560 120.570 -0.003 0.000 2.208 152 I HA -0.315 3.855 4.170 0.000 0.000 0.245 152 I C 2.586 178.655 176.117 -0.081 0.000 1.097 152 I CA 2.033 63.314 61.300 -0.031 0.000 1.363 152 I CB -0.469 37.504 38.000 -0.045 0.000 1.051 152 I HN 0.297 nan 8.210 nan 0.000 0.413 153 K N 1.171 121.478 120.400 -0.156 0.000 2.026 153 K HA -0.276 4.044 4.320 0.000 0.000 0.208 153 K C 2.156 178.719 176.600 -0.062 0.000 1.048 153 K CA 1.976 58.179 56.287 -0.140 0.000 0.929 153 K CB -0.161 32.237 32.500 -0.170 0.000 0.713 153 K HN 0.304 nan 8.250 nan 0.000 0.439 154 E N 0.160 120.339 120.200 -0.035 0.000 2.058 154 E HA -0.232 4.118 4.350 0.000 0.000 0.194 154 E C 1.683 178.275 176.600 -0.013 0.000 0.997 154 E CA 1.414 57.807 56.400 -0.011 0.000 0.801 154 E CB 0.018 29.723 29.700 0.008 0.000 0.746 154 E HN 0.339 nan 8.360 nan 0.000 0.450 155 N N 0.599 119.292 118.700 -0.012 0.000 2.080 155 N HA -0.135 4.606 4.740 0.000 0.000 0.189 155 N C 1.793 177.277 175.510 -0.043 0.000 1.036 155 N CA 1.446 54.484 53.050 -0.021 0.000 0.846 155 N CB -0.670 37.810 38.487 -0.012 0.000 1.015 155 N HN 0.259 nan 8.380 nan 0.000 0.423 156 A N 1.237 124.031 122.820 -0.043 0.000 1.948 156 A HA -0.223 4.097 4.320 0.000 0.000 0.220 156 A C 2.110 179.668 177.584 -0.044 0.000 1.177 156 A CA 1.871 53.880 52.037 -0.046 0.000 0.636 156 A CB -0.704 18.271 19.000 -0.041 0.000 0.815 156 A HN 0.512 nan 8.150 nan 0.000 0.449 157 E N -0.337 119.841 120.200 -0.037 0.000 2.204 157 E HA -0.180 4.170 4.350 0.000 0.000 0.195 157 E C 1.803 178.386 176.600 -0.028 0.000 0.990 157 E CA 1.053 57.436 56.400 -0.029 0.000 0.821 157 E CB -0.045 29.642 29.700 -0.021 0.000 0.750 157 E HN 0.641 nan 8.360 nan 0.000 0.477 158 R N -1.184 119.296 120.500 -0.033 0.000 2.334 158 R HA 0.161 4.501 4.340 0.000 0.000 0.216 158 R C 1.070 177.337 176.300 -0.055 0.000 0.905 158 R CA 0.466 56.546 56.100 -0.033 0.000 1.064 158 R CB 0.742 31.028 30.300 -0.024 0.000 1.046 158 R HN 0.261 nan 8.270 nan 0.000 0.508 159 G N 1.400 110.158 108.800 -0.071 0.000 2.143 159 G HA2 -0.272 3.689 3.960 0.000 0.000 0.248 159 G HA3 -0.272 3.689 3.960 0.000 0.000 0.248 159 G C 0.013 174.799 174.900 -0.190 0.000 0.991 159 G CA -0.063 44.975 45.100 -0.103 0.000 0.689 159 G HN 0.155 nan 8.290 nan 0.000 0.522 160 L N 0.985 122.097 121.223 -0.185 0.000 2.343 160 L HA 0.550 4.890 4.340 0.000 0.000 0.275 160 L C 0.841 177.532 176.870 -0.298 0.000 1.056 160 L CA -1.480 53.183 54.840 -0.295 0.000 0.804 160 L CB 0.793 42.758 42.059 -0.158 0.000 1.203 160 L HN 0.095 nan 8.230 nan 0.000 0.440 161 H N 0.611 119.444 119.070 -0.394 0.000 2.690 161 H HA 0.241 4.798 4.556 0.000 0.000 0.365 161 H C -0.492 174.592 175.328 -0.406 0.000 1.142 161 H CA -0.182 55.508 56.048 -0.596 0.000 1.417 161 H CB 0.858 29.811 29.762 -1.348 0.000 1.446 161 H HN 0.439 nan 8.280 nan 0.000 0.599 162 T N 3.384 117.875 114.554 -0.104 0.000 2.809 162 T HA 0.236 4.586 4.350 0.000 0.000 0.284 162 T C -0.044 174.739 174.700 0.139 0.000 0.992 162 T CA -0.685 61.449 62.100 0.058 0.000 0.957 162 T CB 1.097 69.999 68.868 0.057 0.000 0.942 162 T HN 0.205 nan 8.240 nan 0.000 0.439 163 L N 5.019 126.394 121.223 0.255 0.000 2.276 163 L HA 0.572 4.913 4.340 0.000 0.000 0.286 163 L C -1.148 175.716 176.870 -0.009 0.000 1.061 163 L CA -0.331 54.577 54.840 0.113 0.000 0.807 163 L CB 0.304 42.352 42.059 -0.018 0.000 1.177 163 L HN 0.598 nan 8.230 nan 0.000 0.429 164 L N 6.447 127.616 121.223 -0.090 0.000 2.324 164 L HA 0.413 4.753 4.340 0.000 0.000 0.274 164 L C -0.668 176.134 176.870 -0.114 0.000 1.012 164 L CA -0.428 54.384 54.840 -0.048 0.000 0.859 164 L CB 0.621 42.657 42.059 -0.039 0.000 1.224 164 L HN 0.446 nan 8.230 nan 0.000 0.429 165 F N 3.221 123.175 119.950 0.006 0.000 2.459 165 F HA 0.292 4.819 4.527 0.000 0.000 0.346 165 F C 0.518 176.284 175.800 -0.056 0.000 1.128 165 F CA -0.057 57.942 58.000 -0.003 0.000 1.268 165 F CB 0.529 39.538 39.000 0.015 0.000 1.161 165 F HN 0.207 nan 8.300 nan 0.000 0.583 166 L N 1.779 123.074 121.223 0.120 0.000 2.331 166 L HA 0.343 4.683 4.340 0.000 0.000 0.275 166 L C -0.065 176.803 176.870 -0.003 0.000 1.022 166 L CA -1.155 53.679 54.840 -0.010 0.000 0.812 166 L CB 1.250 43.295 42.059 -0.023 0.000 1.257 166 L HN 0.492 nan 8.230 nan 0.000 0.435 167 D N 1.968 122.288 120.400 -0.132 0.000 2.362 167 D HA 0.341 4.981 4.640 0.000 0.000 0.238 167 D C -0.705 175.626 176.300 0.051 0.000 1.212 167 D CA 0.402 54.352 54.000 -0.082 0.000 0.902 167 D CB 1.085 41.741 40.800 -0.240 0.000 1.180 167 D HN 0.438 nan 8.370 nan 0.000 0.445 168 I N 0.496 121.155 120.570 0.148 0.000 2.710 168 I HA 0.218 4.388 4.170 0.000 0.000 0.290 168 I C -1.536 174.681 176.117 0.168 0.000 1.318 168 I CA -0.725 60.703 61.300 0.213 0.000 1.045 168 I CB 1.426 39.604 38.000 0.297 0.000 1.307 168 I HN 0.069 nan 8.210 nan 0.000 0.424 169 K N 6.746 127.195 120.400 0.081 0.000 2.499 169 K HA 0.421 4.741 4.320 0.000 0.000 0.215 169 K C 0.654 177.239 176.600 -0.026 0.000 1.041 169 K CA -0.083 56.221 56.287 0.029 0.000 1.031 169 K CB 1.509 33.994 32.500 -0.026 0.000 1.479 169 K HN 0.774 nan 8.250 nan 0.000 0.518 170 A N 2.320 125.194 122.820 0.090 0.000 1.903 170 A HA -0.250 4.070 4.320 0.000 0.000 0.219 170 A C 1.792 179.423 177.584 0.078 0.000 1.191 170 A CA 1.742 53.868 52.037 0.149 0.000 0.638 170 A CB -0.203 18.970 19.000 0.289 0.000 0.823 170 A HN 0.680 nan 8.150 nan 0.000 0.451 171 E N -0.504 119.730 120.200 0.056 0.000 2.204 171 E HA -0.150 4.200 4.350 0.000 0.000 0.195 171 E C 1.518 178.112 176.600 -0.010 0.000 0.990 171 E CA 1.168 57.588 56.400 0.033 0.000 0.821 171 E CB -0.135 29.578 29.700 0.021 0.000 0.750 171 E HN 0.618 nan 8.360 nan 0.000 0.477 172 K N 0.481 120.850 120.400 -0.052 0.000 2.404 172 K HA 0.109 4.429 4.320 0.000 0.000 0.194 172 K C -0.001 176.511 176.600 -0.146 0.000 1.023 172 K CA -0.135 56.100 56.287 -0.088 0.000 1.094 172 K CB 0.329 32.766 32.500 -0.106 0.000 0.841 172 K HN 0.009 nan 8.250 nan 0.000 0.523 178 A N 0.848 123.933 122.820 0.443 0.000 1.969 178 A HA 0.019 4.339 4.320 0.000 0.000 0.218 178 A C 1.849 179.574 177.584 0.234 0.000 1.169 178 A CA 1.986 54.154 52.037 0.218 0.000 0.635 178 A CB -1.343 17.665 19.000 0.013 0.000 0.810 178 A HN 0.847 nan 8.150 nan 0.000 0.445 179 N N 0.330 119.233 118.700 0.339 0.000 2.084 179 N HA -0.156 4.584 4.740 0.000 0.000 0.190 179 N C 1.614 177.237 175.510 0.188 0.000 1.030 179 N CA 1.753 54.971 53.050 0.280 0.000 0.849 179 N CB -0.309 38.330 38.487 0.254 0.000 1.012 179 N HN 0.652 nan 8.380 nan 0.000 0.423 180 E N 0.549 120.841 120.200 0.154 0.000 2.110 180 E HA -0.030 4.320 4.350 0.000 0.000 0.193 180 E C 0.835 177.465 176.600 0.049 0.000 0.988 180 E CA 0.651 57.117 56.400 0.110 0.000 0.804 180 E CB -0.067 29.700 29.700 0.111 0.000 0.745 180 E HN 0.400 nan 8.360 nan 0.000 0.458 184 L N 1.612 122.923 121.223 0.146 0.000 2.042 184 L HA -0.089 4.251 4.340 0.000 0.000 0.210 184 L C 2.673 179.684 176.870 0.235 0.000 1.076 184 L CA 1.366 56.339 54.840 0.222 0.000 0.749 184 L CB -0.411 41.737 42.059 0.150 0.000 0.893 184 L HN 0.059 nan 8.230 nan 0.000 0.432 185 L N -0.717 120.558 121.223 0.088 0.000 2.046 185 L HA -0.236 4.104 4.340 0.000 0.000 0.208 185 L C 2.485 179.440 176.870 0.142 0.000 1.077 185 L CA 1.148 55.971 54.840 -0.029 0.000 0.747 185 L CB -0.339 41.212 42.059 -0.848 0.000 0.896 185 L HN 0.257 nan 8.230 nan 0.000 0.432 186 L N -0.574 120.800 121.223 0.253 0.000 2.131 186 L HA -0.231 4.109 4.340 0.000 0.000 0.210 186 L C 2.569 179.530 176.870 0.151 0.000 1.092 186 L CA 1.305 56.324 54.840 0.299 0.000 0.759 186 L CB -0.425 41.799 42.059 0.275 0.000 0.903 186 L HN 0.229 nan 8.230 nan 0.000 0.435 187 K N -0.486 119.986 120.400 0.120 0.000 2.097 187 K HA -0.101 4.219 4.320 0.000 0.000 0.205 187 K C 2.004 178.535 176.600 -0.115 0.000 1.050 187 K CA 1.024 57.330 56.287 0.031 0.000 0.938 187 K CB -0.083 32.484 32.500 0.112 0.000 0.718 187 K HN 0.121 nan 8.250 nan 0.000 0.442 188 V N 1.338 121.186 119.914 -0.109 0.000 2.548 188 V HA -0.188 3.932 4.120 0.000 0.000 0.249 188 V C 2.232 178.059 176.094 -0.444 0.000 1.055 188 V CA 1.732 63.823 62.300 -0.348 0.000 1.065 188 V CB -0.344 31.270 31.823 -0.347 0.000 0.681 188 V HN 0.315 nan 8.190 nan 0.000 0.462 189 E N 0.713 120.822 120.200 -0.152 0.000 2.077 189 E HA -0.138 4.213 4.350 0.000 0.000 0.193 189 E C 0.962 177.524 176.600 -0.065 0.000 0.989 189 E CA 0.967 57.364 56.400 -0.006 0.000 0.800 189 E CB -0.287 29.566 29.700 0.255 0.000 0.746 189 E HN 0.600 nan 8.360 nan 0.000 0.452 193 K N 0.586 120.955 120.400 -0.052 0.000 3.077 193 K HA -0.196 4.124 4.320 0.000 0.000 0.264 193 K C 0.550 177.198 176.600 0.080 0.000 1.008 193 K CA 0.491 56.793 56.287 0.025 0.000 0.740 193 K CB -1.574 30.924 32.500 -0.003 0.000 1.273 193 K HN 0.554 nan 8.250 nan 0.000 0.477 194 G N -0.020 108.890 108.800 0.183 0.000 2.985 194 G HA2 0.290 4.250 3.960 0.000 0.000 0.209 194 G HA3 0.290 4.250 3.960 0.000 0.000 0.209 194 G C 1.028 176.009 174.900 0.136 0.000 1.165 194 G CA 0.367 45.575 45.100 0.180 0.000 0.776 194 G HN 0.727 nan 8.290 nan 0.000 0.541 195 G N -0.525 108.361 108.800 0.144 0.000 2.249 195 G HA2 -0.284 3.677 3.960 0.000 0.000 0.273 195 G HA3 -0.284 3.677 3.960 0.000 0.000 0.273 195 G C 0.921 175.864 174.900 0.071 0.000 1.036 195 G CA 0.489 45.643 45.100 0.090 0.000 0.824 195 G HN 0.456 nan 8.290 nan 0.000 0.504 196 V N -1.577 118.398 119.914 0.101 0.000 2.685 196 V HA 0.417 4.537 4.120 0.000 0.000 0.244 196 V C 0.789 176.948 176.094 0.108 0.000 1.054 196 V CA 1.651 63.935 62.300 -0.028 0.000 1.076 196 V CB 0.117 31.673 31.823 -0.445 0.000 0.725 196 V HN 0.459 nan 8.190 nan 0.000 0.467 197 F N 1.257 121.244 119.950 0.062 0.000 2.659 197 F HA 0.564 5.091 4.527 0.000 0.000 0.342 197 F C 0.032 175.900 175.800 0.115 0.000 1.168 197 F CA -0.360 57.698 58.000 0.095 0.000 1.003 197 F CB 1.378 40.471 39.000 0.154 0.000 1.267 197 F HN 0.083 nan 8.300 nan 0.000 0.463 198 T N -0.032 114.430 114.554 -0.153 0.000 2.742 198 T HA 0.331 4.681 4.350 0.000 0.000 0.282 198 T C 0.410 174.998 174.700 -0.185 0.000 1.025 198 T CA -0.521 61.536 62.100 -0.072 0.000 1.020 198 T CB 1.436 70.285 68.868 -0.032 0.000 1.317 198 T HN 0.296 nan 8.240 nan 0.000 0.538 199 D N 0.226 120.580 120.400 -0.077 0.000 2.263 199 D HA -0.005 4.635 4.640 0.000 0.000 0.208 199 D C 0.927 177.174 176.300 -0.089 0.000 0.971 199 D CA 0.939 54.901 54.000 -0.063 0.000 0.867 199 D CB 0.013 40.799 40.800 -0.022 0.000 0.929 199 D HN 0.524 nan 8.370 nan 0.000 0.492 200 D N -0.213 120.111 120.400 -0.127 0.000 2.340 200 D HA 0.022 4.662 4.640 0.000 0.000 0.217 200 D C 0.013 176.272 176.300 -0.069 0.000 1.081 200 D CA 0.288 54.181 54.000 -0.179 0.000 0.842 200 D CB 0.286 40.954 40.800 -0.221 0.000 0.934 200 D HN 0.072 nan 8.370 nan 0.000 0.511 201 T N 1.669 116.151 114.554 -0.120 0.000 2.884 201 T HA 0.182 4.532 4.350 0.000 0.000 0.298 201 T C 0.209 174.906 174.700 -0.005 0.000 0.998 201 T CA -0.502 61.521 62.100 -0.130 0.000 1.124 201 T CB 1.395 70.010 68.868 -0.422 0.000 0.931 201 T HN -0.031 nan 8.240 nan 0.000 0.531 202 L N 6.151 127.399 121.223 0.042 0.000 2.331 202 L HA 0.613 4.954 4.340 0.000 0.000 0.278 202 L C -0.312 176.511 176.870 -0.079 0.000 1.106 202 L CA -0.097 54.716 54.840 -0.045 0.000 0.824 202 L CB 0.361 42.371 42.059 -0.081 0.000 1.142 202 L HN 0.518 nan 8.230 nan 0.000 0.443 203 V N 2.997 122.857 119.914 -0.090 0.000 3.130 203 V HA 0.829 4.949 4.120 0.000 0.000 0.310 203 V C -0.921 175.115 176.094 -0.097 0.000 1.158 203 V CA -0.799 61.470 62.300 -0.052 0.000 1.029 203 V CB 1.925 33.768 31.823 0.033 0.000 1.057 203 V HN 0.526 nan 8.190 nan 0.000 0.436 204 V N 1.445 121.296 119.914 -0.106 0.000 2.656 204 V HA 0.690 4.811 4.120 0.000 0.000 0.307 204 V C -0.504 175.474 176.094 -0.193 0.000 1.051 204 V CA -0.508 61.706 62.300 -0.144 0.000 0.893 204 V CB 1.856 33.597 31.823 -0.135 0.000 0.999 204 V HN 0.831 nan 8.190 nan 0.000 0.426 205 V N 5.341 125.079 119.914 -0.294 0.000 2.495 205 V HA 0.582 4.702 4.120 0.000 0.000 0.298 205 V C -0.791 175.094 176.094 -0.348 0.000 1.031 205 V CA -0.622 61.408 62.300 -0.449 0.000 0.871 205 V CB 1.816 33.026 31.823 -1.020 0.000 0.988 205 V HN 0.648 nan 8.190 nan 0.000 0.432 206 L N 4.771 125.828 121.223 -0.278 0.000 2.376 206 L HA 0.933 5.273 4.340 0.000 0.000 0.275 206 L C -0.175 176.591 176.870 -0.172 0.000 0.987 206 L CA -0.383 54.344 54.840 -0.188 0.000 0.828 206 L CB 1.332 43.312 42.059 -0.132 0.000 1.249 206 L HN 0.767 nan 8.230 nan 0.000 0.409 207 A N 4.414 127.143 122.820 -0.152 0.000 2.355 207 A HA 0.782 5.102 4.320 0.000 0.000 0.317 207 A C 0.076 177.658 177.584 -0.002 0.000 1.094 207 A CA -0.606 51.395 52.037 -0.061 0.000 0.764 207 A CB 0.743 19.643 19.000 -0.166 0.000 1.230 207 A HN 0.795 nan 8.150 nan 0.000 0.448 208 R N -0.372 120.168 120.500 0.067 0.000 3.336 208 R HA -0.190 4.150 4.340 0.000 0.000 0.260 208 R C 0.499 176.748 176.300 -0.084 0.000 1.032 208 R CA 0.520 56.640 56.100 0.033 0.000 0.693 208 R CB -2.231 28.066 30.300 -0.005 0.000 1.134 208 R HN 1.398 nan 8.270 nan 0.000 0.433 209 A N 0.097 122.899 122.820 -0.030 0.000 2.483 209 A HA 0.454 4.774 4.320 0.000 0.000 0.238 209 A C 1.694 179.259 177.584 -0.032 0.000 1.070 209 A CA 0.991 52.999 52.037 -0.049 0.000 0.770 209 A CB 0.276 19.260 19.000 -0.027 0.000 1.008 209 A HN 1.017 nan 8.150 nan 0.000 0.497 210 G N 0.488 109.254 108.800 -0.057 0.000 2.284 210 G HA2 -0.165 3.795 3.960 0.000 0.000 0.216 210 G HA3 -0.165 3.795 3.960 0.000 0.000 0.216 210 G C 0.749 175.585 174.900 -0.107 0.000 1.009 210 G CA 0.768 45.869 45.100 0.002 0.000 0.625 210 G HN 2.111 nan 8.290 nan 0.000 0.501 211 S N 0.895 116.313 115.700 -0.469 0.000 2.645 211 S HA 0.686 5.156 4.470 0.000 0.000 0.266 211 S C 1.415 175.843 174.600 -0.286 0.000 1.258 211 S CA -0.286 57.478 58.200 -0.727 0.000 0.990 211 S CB 1.211 63.617 63.200 -1.324 0.000 0.967 211 S HN 0.263 nan 8.310 nan 0.000 0.556 212 L N 0.526 121.638 121.223 -0.184 0.000 2.313 212 L HA 0.139 4.480 4.340 0.000 0.000 0.214 212 L C 0.180 176.993 176.870 -0.096 0.000 1.119 212 L CA 1.159 55.943 54.840 -0.094 0.000 0.809 212 L CB -1.706 40.327 42.059 -0.044 0.000 0.933 212 L HN 0.692 nan 8.230 nan 0.000 0.449 213 N N 0.143 118.763 118.700 -0.133 0.000 2.813 213 N HA 0.187 4.927 4.740 0.000 0.000 0.282 213 N C -2.370 173.070 175.510 -0.117 0.000 1.748 213 N CA -0.815 52.176 53.050 -0.098 0.000 0.860 213 N CB 0.995 39.443 38.487 -0.065 0.000 1.204 213 N HN 0.122 nan 8.380 nan 0.000 0.490 214 P HA 0.138 nan 4.420 nan 0.000 0.274 214 P C -0.516 176.745 177.300 -0.064 0.000 1.246 214 P CA -0.158 62.876 63.100 -0.111 0.000 0.795 214 P CB 0.944 32.581 31.700 -0.105 0.000 1.006 215 T N 2.284 116.807 114.554 -0.051 0.000 2.733 215 T HA 0.476 4.826 4.350 0.000 0.000 0.294 215 T C 0.262 174.928 174.700 -0.057 0.000 0.956 215 T CA -0.159 61.925 62.100 -0.025 0.000 0.987 215 T CB -0.235 68.645 68.868 0.021 0.000 0.920 215 T HN 0.216 nan 8.240 nan 0.000 0.470 216 I N 4.398 124.943 120.570 -0.041 0.000 2.411 216 I HA 0.480 4.650 4.170 0.000 0.000 0.284 216 I C 0.033 176.125 176.117 -0.042 0.000 1.012 216 I CA -0.838 60.429 61.300 -0.056 0.000 1.119 216 I CB 0.974 38.961 38.000 -0.022 0.000 1.261 216 I HN 0.228 nan 8.210 nan 0.000 0.448 217 R N 4.530 124.986 120.500 -0.073 0.000 2.686 217 R HA 0.863 5.203 4.340 0.000 0.000 0.283 217 R C -1.190 175.064 176.300 -0.076 0.000 0.978 217 R CA -0.929 55.155 56.100 -0.027 0.000 0.897 217 R CB 2.632 33.006 30.300 0.123 0.000 1.192 217 R HN 0.693 nan 8.270 nan 0.000 0.457 218 A N 0.670 123.452 122.820 -0.064 0.000 2.414 218 A HA 0.925 5.245 4.320 0.000 0.000 0.306 218 A C -0.463 177.042 177.584 -0.131 0.000 1.054 218 A CA -0.232 51.741 52.037 -0.106 0.000 0.724 218 A CB 2.218 21.150 19.000 -0.114 0.000 1.267 218 A HN 0.810 nan 8.150 nan 0.000 0.418 219 G N -0.359 108.329 108.800 -0.187 0.000 2.315 219 G HA2 0.468 4.429 3.960 0.000 0.000 0.294 219 G HA3 0.468 4.429 3.960 0.000 0.000 0.294 219 G C -1.721 173.012 174.900 -0.279 0.000 1.300 219 G CA -0.772 44.152 45.100 -0.293 0.000 0.843 219 G HN 0.636 nan 8.290 nan 0.000 0.527 220 Y N -0.078 120.209 120.300 -0.022 0.000 2.336 220 Y HA 0.346 4.897 4.550 0.000 0.000 0.331 220 Y C 2.061 177.941 175.900 -0.034 0.000 1.211 220 Y CA -0.121 57.949 58.100 -0.050 0.000 1.346 220 Y CB 1.111 39.542 38.460 -0.048 0.000 1.271 220 Y HN 0.228 nan 8.280 nan 0.000 0.538 221 V N 2.657 122.619 119.914 0.080 0.000 2.282 221 V HA -0.380 3.740 4.120 0.000 0.000 0.249 221 V C 2.201 178.349 176.094 0.091 0.000 1.057 221 V CA 2.529 64.854 62.300 0.043 0.000 1.032 221 V CB -0.627 31.129 31.823 -0.112 0.000 0.645 221 V HN 0.920 nan 8.190 nan 0.000 0.447 222 K N 0.286 120.730 120.400 0.074 0.000 2.286 222 K HA -0.265 4.055 4.320 0.000 0.000 0.203 222 K C 1.208 177.857 176.600 0.081 0.000 1.045 222 K CA 2.479 58.806 56.287 0.066 0.000 0.935 222 K CB -0.441 32.079 32.500 0.034 0.000 0.737 222 K HN 0.530 nan 8.250 nan 0.000 0.460 223 D N 0.387 120.852 120.400 0.109 0.000 2.380 223 D HA 0.109 4.749 4.640 0.000 0.000 0.212 223 D C 1.638 177.993 176.300 0.092 0.000 1.021 223 D CA 0.349 54.405 54.000 0.093 0.000 0.884 223 D CB 0.318 41.182 40.800 0.107 0.000 1.001 223 D HN 0.114 nan 8.370 nan 0.000 0.506 224 L N 0.343 121.648 121.223 0.138 0.000 2.463 224 L HA 0.256 4.597 4.340 0.000 0.000 0.219 224 L C 2.044 179.055 176.870 0.234 0.000 1.088 224 L CA 0.072 55.046 54.840 0.224 0.000 0.849 224 L CB 0.029 42.298 42.059 0.350 0.000 1.012 224 L HN 0.040 nan 8.230 nan 0.000 0.468 225 I N 0.545 121.228 120.570 0.188 0.000 2.399 225 I HA -0.293 3.877 4.170 0.000 0.000 0.254 225 I C 2.071 178.264 176.117 0.127 0.000 1.146 225 I CA 1.581 62.994 61.300 0.189 0.000 1.412 225 I CB 0.091 38.190 38.000 0.165 0.000 1.076 225 I HN 0.253 nan 8.210 nan 0.000 0.432 226 R N -0.057 120.476 120.500 0.056 0.000 2.509 226 R HA 0.183 4.523 4.340 0.000 0.000 0.300 226 R C 0.226 176.467 176.300 -0.097 0.000 0.985 226 R CA -0.198 55.904 56.100 0.003 0.000 1.092 226 R CB 0.325 30.632 30.300 0.012 0.000 1.237 226 R HN 0.335 nan 8.270 nan 0.000 0.546 227 E N 1.477 121.549 120.200 -0.213 0.000 2.343 227 E HA -0.016 4.334 4.350 0.000 0.000 0.269 227 E C -0.983 175.178 176.600 -0.732 0.000 1.047 227 E CA -0.330 55.792 56.400 -0.462 0.000 0.874 227 E CB 0.892 30.248 29.700 -0.573 0.000 1.033 227 E HN -0.112 nan 8.360 nan 0.000 0.409 228 D N 2.873 122.956 120.400 -0.529 0.000 2.313 228 D HA 0.098 4.738 4.640 0.000 0.000 0.239 228 D C -0.612 175.421 176.300 -0.445 0.000 1.142 228 D CA -0.206 53.573 54.000 -0.368 0.000 0.847 228 D CB 0.310 41.024 40.800 -0.144 0.000 1.082 228 D HN 0.317 nan 8.370 nan 0.000 0.480 229 F N 2.524 122.494 119.950 0.034 0.000 2.664 229 F HA 0.407 4.934 4.527 0.000 0.000 0.303 229 F C 1.583 177.379 175.800 -0.005 0.000 1.092 229 F CA 0.335 58.292 58.000 -0.072 0.000 1.305 229 F CB 0.044 38.859 39.000 -0.309 0.000 1.054 229 F HN 0.607 nan 8.300 nan 0.000 0.565 230 G N 0.218 109.143 108.800 0.207 0.000 2.698 230 G HA2 -0.196 3.764 3.960 0.000 0.000 0.225 230 G HA3 -0.196 3.764 3.960 0.000 0.000 0.225 230 G C -0.824 174.275 174.900 0.332 0.000 1.345 230 G CA -1.030 44.196 45.100 0.209 0.000 0.871 230 G HN 0.034 nan 8.290 nan 0.000 0.540 231 D N 1.475 122.013 120.400 0.230 0.000 2.362 231 D HA 0.439 5.080 4.640 0.000 0.000 0.238 231 D C -1.680 174.740 176.300 0.201 0.000 1.212 231 D CA -0.151 53.958 54.000 0.182 0.000 0.902 231 D CB 0.174 41.049 40.800 0.125 0.000 1.180 231 D HN 0.250 nan 8.370 nan 0.000 0.445 232 P HA 0.191 nan 4.420 nan 0.000 0.273 232 P C -2.425 174.881 177.300 0.009 0.000 1.250 232 P CA -0.864 62.185 63.100 -0.085 0.000 0.793 232 P CB -0.026 31.597 31.700 -0.129 0.000 1.011 233 P HA 0.254 nan 4.420 nan 0.000 0.282 233 P C -0.966 176.478 177.300 0.240 0.000 1.259 233 P CA -0.043 63.081 63.100 0.039 0.000 0.826 233 P CB 1.106 32.818 31.700 0.021 0.000 1.064 234 H N 0.012 119.101 119.070 0.033 0.000 2.731 234 H HA 0.653 5.209 4.556 0.000 0.000 0.368 234 H C -0.726 174.580 175.328 -0.036 0.000 1.168 234 H CA -0.939 55.105 56.048 -0.006 0.000 1.181 234 H CB 2.226 31.991 29.762 0.004 0.000 1.743 234 H HN 0.263 nan 8.280 nan 0.000 0.547 235 I N 1.942 122.529 120.570 0.030 0.000 2.686 235 I HA 0.231 4.401 4.170 0.000 0.000 0.295 235 I C -1.778 174.273 176.117 -0.109 0.000 1.114 235 I CA -0.646 60.615 61.300 -0.064 0.000 1.038 235 I CB 2.008 39.929 38.000 -0.130 0.000 1.238 235 I HN 0.367 nan 8.210 nan 0.000 0.420 236 L N 7.925 129.086 121.223 -0.104 0.000 2.346 236 L HA 0.736 5.076 4.340 0.000 0.000 0.276 236 L C -1.457 175.375 176.870 -0.063 0.000 1.006 236 L CA -0.135 54.651 54.840 -0.090 0.000 0.817 236 L CB 1.456 43.485 42.059 -0.051 0.000 1.272 236 L HN 0.478 nan 8.230 nan 0.000 0.421 237 I N 4.865 125.407 120.570 -0.047 0.000 2.498 237 I HA 0.428 4.599 4.170 0.000 0.000 0.290 237 I C -1.026 175.084 176.117 -0.013 0.000 1.032 237 I CA -0.918 60.373 61.300 -0.015 0.000 1.073 237 I CB 2.222 40.214 38.000 -0.013 0.000 1.251 237 I HN 0.197 nan 8.210 nan 0.000 0.426 238 V N 7.628 127.548 119.914 0.009 0.000 2.293 238 V HA 0.312 4.432 4.120 0.000 0.000 0.275 238 V C -2.028 174.037 176.094 -0.048 0.000 1.021 238 V CA -1.568 60.750 62.300 0.030 0.000 0.815 238 V CB 1.045 32.943 31.823 0.126 0.000 1.025 238 V HN 0.547 nan 8.190 nan 0.000 0.448 239 P HA 0.255 nan 4.420 nan 0.000 0.274 239 P C 0.319 177.655 177.300 0.060 0.000 1.237 239 P CA 0.260 63.301 63.100 -0.097 0.000 0.793 239 P CB 1.656 33.183 31.700 -0.288 0.000 0.977 240 G N 1.264 110.193 108.800 0.214 0.000 2.882 240 G HA2 0.205 4.165 3.960 0.000 0.000 0.164 240 G HA3 0.205 4.165 3.960 0.000 0.000 0.164 240 G C -0.440 174.464 174.900 0.007 0.000 1.429 240 G CA -0.489 44.615 45.100 0.006 0.000 1.059 240 G HN 0.556 nan 8.290 nan 0.000 0.581 241 K N 0.368 120.735 120.400 -0.055 0.000 2.412 241 K HA 0.216 4.536 4.320 0.000 0.000 0.284 241 K C -0.171 176.421 176.600 -0.012 0.000 1.046 241 K CA -0.079 56.180 56.287 -0.047 0.000 0.999 241 K CB -0.058 32.395 32.500 -0.078 0.000 0.941 241 K HN 0.190 nan 8.250 nan 0.000 0.474 242 L N 4.047 125.274 121.223 0.006 0.000 2.375 242 L HA 0.229 4.569 4.340 0.000 0.000 0.271 242 L C 0.268 177.139 176.870 0.002 0.000 1.107 242 L CA -0.760 54.102 54.840 0.038 0.000 0.806 242 L CB 0.764 42.824 42.059 0.002 0.000 1.146 242 L HN 0.685 nan 8.230 nan 0.000 0.447 243 H N 0.962 120.018 119.070 -0.023 0.000 2.505 243 H HA 0.201 4.757 4.556 0.000 0.000 0.355 243 H C 1.022 176.354 175.328 0.006 0.000 1.179 243 H CA -0.423 55.638 56.048 0.022 0.000 1.343 243 H CB 1.199 31.019 29.762 0.098 0.000 1.501 243 H HN 0.401 nan 8.280 nan 0.000 0.569 244 I N 1.552 122.201 120.570 0.132 0.000 2.151 244 I HA -0.259 3.911 4.170 0.000 0.000 0.243 244 I C 2.471 178.641 176.117 0.088 0.000 1.080 244 I CA 1.314 62.663 61.300 0.083 0.000 1.339 244 I CB -0.886 37.160 38.000 0.076 0.000 1.039 244 I HN 0.449 nan 8.210 nan 0.000 0.409 245 V N 0.854 120.845 119.914 0.128 0.000 2.515 245 V HA -0.236 3.885 4.120 0.000 0.000 0.250 245 V C 2.395 178.522 176.094 0.056 0.000 1.058 245 V CA 1.722 64.087 62.300 0.108 0.000 1.064 245 V CB -0.275 31.639 31.823 0.151 0.000 0.675 245 V HN 0.431 nan 8.190 nan 0.000 0.461 246 E N 0.230 120.413 120.200 -0.028 0.000 2.047 246 E HA -0.155 4.195 4.350 0.000 0.000 0.191 246 E C 2.337 178.925 176.600 -0.020 0.000 0.987 246 E CA 1.301 57.626 56.400 -0.125 0.000 0.799 246 E CB -0.402 29.161 29.700 -0.229 0.000 0.752 246 E HN 0.681 nan 8.360 nan 0.000 0.449 247 A N 1.550 124.367 122.820 -0.005 0.000 1.908 247 A HA -0.274 4.046 4.320 0.000 0.000 0.218 247 A C 1.962 179.557 177.584 0.018 0.000 1.181 247 A CA 1.653 53.688 52.037 -0.004 0.000 0.627 247 A CB -0.517 18.481 19.000 -0.003 0.000 0.818 247 A HN 0.182 nan 8.150 nan 0.000 0.445 248 E N -1.835 118.390 120.200 0.042 0.000 2.085 248 E HA -0.239 4.111 4.350 0.000 0.000 0.194 248 E C 1.876 178.510 176.600 0.057 0.000 0.994 248 E CA 1.620 58.045 56.400 0.043 0.000 0.801 248 E CB -0.296 29.438 29.700 0.057 0.000 0.743 248 E HN 0.813 nan 8.360 nan 0.000 0.453 249 Y N 1.139 121.415 120.300 -0.039 0.000 2.200 249 Y HA -0.171 4.379 4.550 0.000 0.000 0.290 249 Y C 2.018 177.881 175.900 -0.061 0.000 1.137 249 Y CA 1.230 59.303 58.100 -0.045 0.000 1.163 249 Y CB -0.020 38.410 38.460 -0.049 0.000 0.988 249 Y HN -0.045 nan 8.280 nan 0.000 0.518 250 L N -1.139 120.172 121.223 0.146 0.000 2.079 250 L HA -0.239 4.101 4.340 0.000 0.000 0.210 250 L C 2.212 179.050 176.870 -0.054 0.000 1.081 250 L CA 1.097 55.959 54.840 0.036 0.000 0.752 250 L CB -0.702 41.346 42.059 -0.019 0.000 0.896 250 L HN 0.168 nan 8.230 nan 0.000 0.433 251 V N -0.808 119.074 119.914 -0.054 0.000 2.346 251 V HA -0.155 3.965 4.120 0.000 0.000 0.244 251 V C 2.430 178.468 176.094 -0.092 0.000 1.037 251 V CA 1.404 63.664 62.300 -0.068 0.000 1.029 251 V CB -0.313 31.483 31.823 -0.046 0.000 0.663 251 V HN 0.375 nan 8.190 nan 0.000 0.454 252 E N -0.287 119.842 120.200 -0.119 0.000 2.158 252 E HA -0.034 4.316 4.350 0.000 0.000 0.191 252 E C 1.982 178.448 176.600 -0.224 0.000 0.982 252 E CA 1.012 57.321 56.400 -0.151 0.000 0.823 252 E CB 0.130 29.743 29.700 -0.145 0.000 0.766 252 E HN 0.453 nan 8.360 nan 0.000 0.468 253 I N -0.715 119.646 120.570 -0.348 0.000 3.718 253 I HA 0.114 4.284 4.170 0.000 0.000 0.297 253 I C 1.733 177.714 176.117 -0.227 0.000 1.220 253 I CA 0.418 61.479 61.300 -0.398 0.000 1.381 253 I CB -0.624 36.846 38.000 -0.884 0.000 1.238 253 I HN -0.152 nan 8.210 nan 0.000 0.448 254 A N 0.451 123.171 122.820 -0.166 0.000 2.345 254 A HA 0.475 4.796 4.320 0.000 0.000 0.225 254 A C 1.650 179.193 177.584 -0.068 0.000 1.243 254 A CA 0.515 52.503 52.037 -0.081 0.000 0.875 254 A CB -0.647 18.329 19.000 -0.039 0.000 0.929 254 A HN 0.511 nan 8.150 nan 0.000 0.502 255 G N -0.755 107.997 108.800 -0.080 0.000 2.283 255 G HA2 0.027 3.988 3.960 0.000 0.000 0.280 255 G HA3 0.027 3.988 3.960 0.000 0.000 0.280 255 G C 0.502 175.365 174.900 -0.062 0.000 1.029 255 G CA 0.589 45.653 45.100 -0.061 0.000 0.840 255 G HN 1.534 nan 8.290 nan 0.000 0.505 256 A N -0.141 122.631 122.820 -0.081 0.000 2.346 256 A HA 0.716 5.037 4.320 0.000 0.000 0.252 256 A C -1.395 176.131 177.584 -0.097 0.000 1.089 256 A CA -0.937 51.033 52.037 -0.111 0.000 0.797 256 A CB 0.349 19.268 19.000 -0.135 0.000 1.047 256 A HN 0.221 nan 8.150 nan 0.000 0.494 257 P HA 0.130 nan 4.420 nan 0.000 0.267 257 P C 0.425 177.701 177.300 -0.039 0.000 1.205 257 P CA -0.080 62.985 63.100 -0.059 0.000 0.765 257 P CB 0.421 32.097 31.700 -0.039 0.000 0.828 258 R N 2.808 123.300 120.500 -0.014 0.000 2.303 258 R HA -0.176 4.164 4.340 0.000 0.000 0.225 258 R C 1.638 177.941 176.300 0.006 0.000 1.114 258 R CA 1.246 57.341 56.100 -0.009 0.000 1.007 258 R CB -0.179 30.118 30.300 -0.004 0.000 0.861 258 R HN 0.679 nan 8.270 nan 0.000 0.471 259 E N 1.197 121.414 120.200 0.028 0.000 2.274 259 E HA -0.157 4.193 4.350 0.000 0.000 0.194 259 E C 1.887 178.517 176.600 0.050 0.000 0.996 259 E CA 0.961 57.392 56.400 0.052 0.000 0.840 259 E CB -0.450 29.310 29.700 0.099 0.000 0.772 259 E HN 0.560 nan 8.360 nan 0.000 0.491 260 I N -1.344 119.238 120.570 0.021 0.000 3.111 260 I HA -0.043 4.127 4.170 0.000 0.000 0.272 260 I C 1.969 178.085 176.117 -0.002 0.000 1.268 260 I CA 0.386 61.689 61.300 0.005 0.000 1.467 260 I CB -0.181 37.782 38.000 -0.063 0.000 1.087 260 I HN -0.019 nan 8.210 nan 0.000 0.467 261 L N 1.857 123.079 121.223 -0.001 0.000 2.265 261 L HA -0.078 4.262 4.340 0.000 0.000 0.215 261 L C 1.683 178.557 176.870 0.007 0.000 1.117 261 L CA 0.854 55.695 54.840 0.002 0.000 0.782 261 L CB -0.461 41.600 42.059 0.002 0.000 0.914 261 L HN 0.456 nan 8.230 nan 0.000 0.441 262 R N 0.850 121.356 120.500 0.010 0.000 3.171 262 R HA 0.320 4.660 4.340 0.000 0.000 0.241 262 R C -0.099 176.205 176.300 0.007 0.000 1.421 262 R CA -0.532 55.573 56.100 0.009 0.000 1.444 262 R CB -0.266 30.041 30.300 0.011 0.000 1.247 262 R HN -0.009 nan 8.270 nan 0.000 0.636 263 V N 0.143 120.057 119.914 0.000 0.000 3.367 263 V HA -0.037 4.083 4.120 0.000 0.000 0.304 263 V C 0.262 176.350 176.094 -0.009 0.000 1.131 263 V CA -0.068 62.227 62.300 -0.007 0.000 1.233 263 V CB 0.340 32.151 31.823 -0.020 0.000 1.021 263 V HN 0.660 nan 8.190 nan 0.000 0.497 264 N N 0.681 119.373 118.700 -0.014 0.000 2.380 264 N HA 0.575 5.315 4.740 0.000 0.000 0.255 264 N C -0.452 175.045 175.510 -0.022 0.000 1.158 264 N CA 0.622 53.664 53.050 -0.014 0.000 0.878 264 N CB 0.861 39.341 38.487 -0.011 0.000 1.138 264 N HN 0.849 nan 8.380 nan 0.000 0.509 265 V N 0.000 119.897 119.914 -0.029 0.000 2.409 265 V HA 0.000 4.120 4.120 0.000 0.000 0.244 265 V CA 0.000 62.279 62.300 -0.035 0.000 1.235 265 V CB 0.000 31.801 31.823 -0.036 0.000 1.184 265 V HN 0.000 nan 8.190 nan 0.000 0.556