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 1fg2_1_A DATA FIRST_RESID 2 DATA SEQUENCE PHSMRYFETA VSRPGLEEPR YISVGYVDNK EFVRFDSDAE NPRYEPRAPW DATA SEQUENCE MEQEGPEYWE RETQKAKGQE QWFRVSLRNL LGYYNQSAGG SHTLQQMSGc DATA SEQUENCE DLGSDWRLLR GYLQFAYEGR DYIALNEDLK TWTAADMAAQ ITRRKWEQSG DATA SEQUENCE AAEHYKAYLE GEcVEWLHRY LKNGNATLLR TDSPKAHVTH HPRSKGEVTL DATA SEQUENCE RcWALGFYPA DITLTWQLNG EELTQDMELV ETRPAGDGTF QKWASVVVPL DATA SEQUENCE GKEQNYTcRV YHEGLPEPLT LRW 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 176.824 177.300 -0.793 0.000 1.155 2 P CA 0.000 62.852 63.100 -0.413 0.000 0.800 2 P CB 0.000 31.566 31.700 -0.223 0.000 0.726 3 H N -0.100 118.927 119.070 -0.072 0.000 2.941 3 H HA 0.883 5.475 4.556 0.060 0.000 0.344 3 H C -0.397 174.891 175.328 -0.066 0.000 1.235 3 H CA -0.616 55.367 56.048 -0.108 0.000 1.149 3 H CB 2.417 32.031 29.762 -0.247 0.000 1.885 3 H HN 0.538 nan 8.280 nan 0.000 0.558 4 S N 0.302 116.053 115.700 0.084 0.000 2.636 4 S HA 0.623 5.128 4.470 0.058 0.000 0.268 4 S C -1.012 173.634 174.600 0.077 0.000 1.159 4 S CA -0.965 57.277 58.200 0.069 0.000 0.815 4 S CB 2.769 65.996 63.200 0.045 0.000 1.130 4 S HN 0.636 nan 8.310 nan 0.000 0.471 5 M N 1.014 120.689 119.600 0.125 0.000 2.421 5 M HA 0.671 5.186 4.480 0.058 0.000 0.287 5 M C -2.018 174.441 176.300 0.264 0.000 1.183 5 M CA -0.323 55.085 55.300 0.181 0.000 0.916 5 M CB 1.847 34.597 32.600 0.250 0.000 1.701 5 M HN 0.848 nan 8.290 nan 0.000 0.470 6 R N 2.673 123.344 120.500 0.286 0.000 2.707 6 R HA 0.489 4.864 4.340 0.058 0.000 0.272 6 R C -2.228 174.298 176.300 0.377 0.000 1.011 6 R CA -0.608 55.728 56.100 0.393 0.000 0.893 6 R CB 2.080 32.574 30.300 0.325 0.000 1.233 6 R HN 0.798 nan 8.270 nan 0.000 0.464 7 Y N 1.208 121.828 120.300 0.533 0.000 2.329 7 Y HA 0.423 5.012 4.550 0.065 0.000 0.328 7 Y C -0.590 175.692 175.900 0.638 0.000 0.992 7 Y CA -0.605 57.786 58.100 0.485 0.000 1.151 7 Y CB 1.455 40.111 38.460 0.328 0.000 1.150 7 Y HN 0.324 nan 8.280 nan 0.000 0.450 8 F N 2.859 123.009 119.950 0.332 0.000 2.334 8 F HA 0.389 4.949 4.527 0.056 0.000 0.367 8 F C 0.240 176.145 175.800 0.174 0.000 1.115 8 F CA -1.481 56.666 58.000 0.244 0.000 1.116 8 F CB 0.865 40.026 39.000 0.268 0.000 1.230 8 F HN 0.409 nan 8.300 nan 0.000 0.484 9 E N 1.472 121.849 120.200 0.295 0.000 2.191 9 E HA 0.659 5.044 4.350 0.058 0.000 0.274 9 E C -0.656 175.990 176.600 0.077 0.000 0.948 9 E CA -0.695 55.772 56.400 0.113 0.000 0.802 9 E CB 2.052 31.891 29.700 0.231 0.000 1.137 9 E HN 0.390 nan 8.360 nan 0.000 0.397 10 T N 0.876 115.331 114.554 -0.164 0.000 2.916 10 T HA 0.638 5.023 4.350 0.058 0.000 0.305 10 T C -1.408 173.253 174.700 -0.065 0.000 1.119 10 T CA -0.728 61.367 62.100 -0.008 0.000 1.008 10 T CB 1.626 70.511 68.868 0.028 0.000 1.129 10 T HN 0.485 nan 8.240 nan 0.000 0.480 11 A N 2.137 125.065 122.820 0.179 0.000 2.385 11 A HA 0.765 5.120 4.320 0.058 0.000 0.290 11 A C -0.471 177.252 177.584 0.231 0.000 1.094 11 A CA -0.773 51.409 52.037 0.241 0.000 0.729 11 A CB 0.814 20.090 19.000 0.461 0.000 1.194 11 A HN 1.034 nan 8.150 nan 0.000 0.442 12 V N 1.172 121.180 119.914 0.157 0.000 2.555 12 V HA 0.933 5.088 4.120 0.058 0.000 0.302 12 V C -0.069 176.098 176.094 0.122 0.000 1.038 12 V CA -0.151 62.225 62.300 0.128 0.000 0.887 12 V CB 1.289 33.157 31.823 0.074 0.000 0.991 12 V HN 1.306 nan 8.190 nan 0.000 0.434 13 S N 4.839 120.617 115.700 0.130 0.000 2.503 13 S HA 0.841 5.346 4.470 0.058 0.000 0.301 13 S C -0.527 174.121 174.600 0.081 0.000 1.087 13 S CA -1.003 57.270 58.200 0.121 0.000 1.042 13 S CB 1.847 65.149 63.200 0.170 0.000 1.043 13 S HN 0.948 nan 8.310 nan 0.000 0.489 14 R N 0.976 121.510 120.500 0.057 0.000 2.795 14 R HA 0.538 4.913 4.340 0.058 0.000 0.275 14 R C -3.180 173.138 176.300 0.028 0.000 0.981 14 R CA -2.407 53.707 56.100 0.024 0.000 0.917 14 R CB 1.268 31.574 30.300 0.010 0.000 1.202 14 R HN 0.393 nan 8.270 nan 0.000 0.469 15 P HA -0.030 nan 4.420 nan 0.000 0.261 15 P C 0.574 177.884 177.300 0.016 0.000 1.183 15 P CA 1.270 64.380 63.100 0.017 0.000 0.761 15 P CB 0.606 32.309 31.700 0.003 0.000 0.785 16 G N 3.148 111.960 108.800 0.020 0.000 4.677 16 G HA2 -0.293 3.702 3.960 0.058 0.000 0.215 16 G HA3 -0.293 3.702 3.960 0.058 0.000 0.215 16 G C -0.051 174.860 174.900 0.018 0.000 1.506 16 G CA -0.112 44.997 45.100 0.016 0.000 1.016 16 G HN 0.660 nan 8.290 nan 0.000 0.653 17 L N 2.494 123.729 121.223 0.019 0.000 2.841 17 L HA 0.311 4.686 4.340 0.058 0.000 0.282 17 L C 1.735 178.623 176.870 0.029 0.000 1.130 17 L CA 1.648 56.501 54.840 0.022 0.000 0.996 17 L CB 0.685 42.759 42.059 0.025 0.000 1.364 17 L HN 0.609 nan 8.230 nan 0.000 0.466 18 E N 2.951 123.166 120.200 0.024 0.000 2.097 18 E HA -0.152 4.233 4.350 0.058 0.000 0.196 18 E C 0.061 176.680 176.600 0.031 0.000 1.000 18 E CA 1.641 58.056 56.400 0.024 0.000 0.804 18 E CB 0.221 29.931 29.700 0.018 0.000 0.740 18 E HN 0.684 nan 8.360 nan 0.000 0.454 19 E N 0.400 120.622 120.200 0.037 0.000 2.256 19 E HA 0.328 4.713 4.350 0.058 0.000 0.267 19 E C -2.348 174.291 176.600 0.065 0.000 0.892 19 E CA -2.357 54.072 56.400 0.048 0.000 0.775 19 E CB 1.504 31.231 29.700 0.046 0.000 1.207 19 E HN 0.123 nan 8.360 nan 0.000 0.420 20 P HA 0.180 nan 4.420 nan 0.000 0.274 20 P C -0.377 176.994 177.300 0.118 0.000 1.237 20 P CA -0.375 62.791 63.100 0.109 0.000 0.793 20 P CB 1.178 32.963 31.700 0.142 0.000 0.977 21 R N 1.917 122.485 120.500 0.113 0.000 2.312 21 R HA 0.283 4.658 4.340 0.058 0.000 0.311 21 R C -1.241 175.151 176.300 0.154 0.000 1.004 21 R CA -0.604 55.562 56.100 0.110 0.000 0.902 21 R CB 0.305 30.640 30.300 0.057 0.000 1.073 21 R HN 0.503 nan 8.270 nan 0.000 0.457 22 Y N 5.557 125.880 120.300 0.038 0.000 2.335 22 Y HA 0.459 5.042 4.550 0.055 0.000 0.338 22 Y C -1.384 174.544 175.900 0.048 0.000 0.977 22 Y CA -0.999 57.099 58.100 -0.003 0.000 1.114 22 Y CB 0.872 39.330 38.460 -0.004 0.000 1.182 22 Y HN 0.480 nan 8.280 nan 0.000 0.463 23 I N 4.809 124.977 120.570 -0.669 0.000 2.498 23 I HA 0.439 4.644 4.170 0.058 0.000 0.290 23 I C -0.634 175.097 176.117 -0.642 0.000 1.032 23 I CA -0.458 60.547 61.300 -0.493 0.000 1.073 23 I CB 2.082 39.955 38.000 -0.211 0.000 1.251 23 I HN 0.536 nan 8.210 nan 0.000 0.426 24 S N 5.118 120.563 115.700 -0.425 0.000 2.532 24 S HA 0.877 5.382 4.470 0.058 0.000 0.299 24 S C -1.174 173.429 174.600 0.004 0.000 1.105 24 S CA -0.443 57.640 58.200 -0.195 0.000 1.018 24 S CB 1.141 64.263 63.200 -0.130 0.000 1.021 24 S HN 0.336 nan 8.310 nan 0.000 0.483 25 V N 3.787 123.744 119.914 0.072 0.000 2.531 25 V HA 0.763 4.918 4.120 0.058 0.000 0.301 25 V C 0.732 176.674 176.094 -0.253 0.000 1.034 25 V CA -0.559 61.674 62.300 -0.112 0.000 0.865 25 V CB 1.618 33.333 31.823 -0.180 0.000 0.995 25 V HN 0.984 nan 8.190 nan 0.000 0.424 26 G N 2.873 111.348 108.800 -0.542 0.000 2.400 26 G HA2 0.699 4.694 3.960 0.058 0.000 0.333 26 G HA3 0.699 4.694 3.960 0.058 0.000 0.333 26 G C -1.734 172.906 174.900 -0.432 0.000 1.143 26 G CA -0.346 44.277 45.100 -0.794 0.000 0.914 26 G HN 0.490 nan 8.290 nan 0.000 0.480 27 Y N -0.035 120.268 120.300 0.005 0.000 2.477 27 Y HA 0.526 5.111 4.550 0.059 0.000 0.347 27 Y C -0.242 175.626 175.900 -0.053 0.000 0.981 27 Y CA -0.965 57.173 58.100 0.063 0.000 1.033 27 Y CB 2.760 41.143 38.460 -0.129 0.000 1.245 27 Y HN 0.363 nan 8.280 nan 0.000 0.455 28 V N 2.968 122.887 119.914 0.010 0.000 2.444 28 V HA 0.274 4.429 4.120 0.058 0.000 0.294 28 V C -0.663 175.460 176.094 0.048 0.000 1.022 28 V CA -1.100 61.136 62.300 -0.108 0.000 0.850 28 V CB 1.442 33.073 31.823 -0.320 0.000 0.992 28 V HN 0.929 nan 8.190 nan 0.000 0.426 29 D N 4.345 124.781 120.400 0.059 0.000 2.751 29 D HA -0.195 4.480 4.640 0.058 0.000 0.233 29 D C 0.770 177.137 176.300 0.113 0.000 1.149 29 D CA 1.140 55.193 54.000 0.089 0.000 0.682 29 D CB -0.825 40.051 40.800 0.127 0.000 1.068 29 D HN 0.865 nan 8.370 nan 0.000 0.429 30 N N -1.457 117.296 118.700 0.088 0.000 2.782 30 N HA -0.214 4.561 4.740 0.058 0.000 0.251 30 N C -0.349 175.303 175.510 0.236 0.000 1.101 30 N CA 1.179 54.267 53.050 0.063 0.000 0.764 30 N CB -0.677 37.806 38.487 -0.006 0.000 1.122 30 N HN 0.545 nan 8.380 nan 0.000 0.561 31 K N 1.142 121.733 120.400 0.320 0.000 2.323 31 K HA 0.243 4.598 4.320 0.058 0.000 0.259 31 K C 0.079 176.871 176.600 0.319 0.000 0.947 31 K CA -0.524 55.965 56.287 0.336 0.000 0.819 31 K CB 2.157 34.821 32.500 0.273 0.000 1.109 31 K HN 0.120 nan 8.250 nan 0.000 0.429 32 E N 2.385 122.706 120.200 0.202 0.000 2.529 32 E HA -0.108 4.277 4.350 0.058 0.000 0.259 32 E C -0.172 176.448 176.600 0.034 0.000 0.966 32 E CA 0.350 56.654 56.400 -0.159 0.000 0.937 32 E CB 0.314 29.887 29.700 -0.210 0.000 0.923 32 E HN 0.552 nan 8.360 nan 0.000 0.468 33 F N 3.920 123.700 119.950 -0.283 0.000 2.876 33 F HA 0.260 4.817 4.527 0.051 0.000 0.344 33 F C -0.704 174.942 175.800 -0.257 0.000 1.029 33 F CA 0.008 57.842 58.000 -0.277 0.000 1.154 33 F CB 0.271 39.131 39.000 -0.233 0.000 1.040 33 F HN 0.182 nan 8.300 nan 0.000 0.576 34 V N -0.530 118.973 119.914 -0.684 0.000 3.188 34 V HA 0.766 4.921 4.120 0.058 0.000 0.305 34 V C -1.125 174.878 176.094 -0.153 0.000 1.232 34 V CA -1.124 60.915 62.300 -0.435 0.000 1.043 34 V CB 1.936 33.359 31.823 -0.666 0.000 1.068 34 V HN 0.490 nan 8.190 nan 0.000 0.439 35 R N 1.398 121.985 120.500 0.144 0.000 2.604 35 R HA 0.673 5.048 4.340 0.058 0.000 0.261 35 R C -2.651 173.676 176.300 0.045 0.000 1.080 35 R CA -0.486 55.660 56.100 0.076 0.000 0.917 35 R CB 2.270 32.522 30.300 -0.081 0.000 1.252 35 R HN 0.981 nan 8.270 nan 0.000 0.456 36 F N 2.942 122.671 119.950 -0.368 0.000 2.578 36 F HA 0.526 5.090 4.527 0.062 0.000 0.311 36 F C -1.590 174.008 175.800 -0.336 0.000 1.094 36 F CA -0.630 57.075 58.000 -0.492 0.000 0.923 36 F CB 2.120 40.502 39.000 -1.031 0.000 1.230 36 F HN 0.448 nan 8.300 nan 0.000 0.450 37 D N 2.786 122.673 120.400 -0.855 0.000 2.602 37 D HA 0.135 4.809 4.640 0.058 0.000 0.245 37 D C 0.472 176.397 176.300 -0.625 0.000 1.325 37 D CA 0.144 53.840 54.000 -0.506 0.000 0.952 37 D CB 2.086 42.700 40.800 -0.311 0.000 1.317 37 D HN 0.610 nan 8.370 nan 0.000 0.577 38 S N 2.454 118.018 115.700 -0.226 0.000 2.465 38 S HA -0.188 4.317 4.470 0.058 0.000 0.241 38 S C 1.107 175.650 174.600 -0.095 0.000 1.000 38 S CA 0.987 59.157 58.200 -0.051 0.000 0.964 38 S CB 0.118 63.457 63.200 0.232 0.000 0.763 38 S HN 0.350 nan 8.310 nan 0.000 0.512 39 D N 1.980 122.311 120.400 -0.116 0.000 2.317 39 D HA 0.374 5.049 4.640 0.058 0.000 0.211 39 D C 1.073 177.303 176.300 -0.117 0.000 0.966 39 D CA 0.707 54.654 54.000 -0.088 0.000 0.876 39 D CB -0.243 40.514 40.800 -0.070 0.000 0.927 39 D HN 0.647 nan 8.370 nan 0.000 0.519 40 A N 0.476 123.185 122.820 -0.185 0.000 2.475 40 A HA -0.023 4.332 4.320 0.058 0.000 0.239 40 A C 1.491 178.999 177.584 -0.128 0.000 1.087 40 A CA 0.059 51.991 52.037 -0.175 0.000 0.779 40 A CB 0.203 19.052 19.000 -0.252 0.000 1.036 40 A HN 0.180 nan 8.150 nan 0.000 0.506 41 E N -0.335 119.803 120.200 -0.103 0.000 2.107 41 E HA -0.135 4.250 4.350 0.058 0.000 0.191 41 E C 0.132 176.691 176.600 -0.069 0.000 0.982 41 E CA 1.098 57.455 56.400 -0.072 0.000 0.809 41 E CB 0.046 29.710 29.700 -0.059 0.000 0.756 41 E HN 0.658 nan 8.360 nan 0.000 0.459 42 N N 0.853 119.501 118.700 -0.087 0.000 2.851 42 N HA 0.220 4.994 4.740 0.058 0.000 0.248 42 N C -2.808 172.635 175.510 -0.111 0.000 1.221 42 N CA -2.016 50.993 53.050 -0.070 0.000 0.847 42 N CB 1.282 39.738 38.487 -0.052 0.000 1.150 42 N HN -0.134 nan 8.380 nan 0.000 0.507 43 P HA -0.017 nan 4.420 nan 0.000 0.255 43 P C -0.789 176.440 177.300 -0.119 0.000 1.173 43 P CA 0.567 63.489 63.100 -0.296 0.000 0.780 43 P CB 0.216 31.829 31.700 -0.145 0.000 0.758 44 R N 3.033 123.400 120.500 -0.222 0.000 2.663 44 R HA 0.333 4.708 4.340 0.058 0.000 0.267 44 R C -1.360 175.055 176.300 0.191 0.000 1.038 44 R CA -0.820 55.356 56.100 0.126 0.000 0.886 44 R CB 0.881 31.226 30.300 0.074 0.000 1.249 44 R HN 0.133 nan 8.270 nan 0.000 0.463 45 Y N 1.891 122.432 120.300 0.401 0.000 2.402 45 Y HA 0.161 4.750 4.550 0.065 0.000 0.333 45 Y C 0.122 176.123 175.900 0.169 0.000 1.076 45 Y CA 0.648 58.964 58.100 0.360 0.000 1.299 45 Y CB 0.916 39.620 38.460 0.407 0.000 1.197 45 Y HN 0.346 nan 8.280 nan 0.000 0.517 46 E N 6.080 126.377 120.200 0.162 0.000 2.207 46 E HA 0.351 4.736 4.350 0.058 0.000 0.270 46 E C -2.654 173.797 176.600 -0.248 0.000 0.927 46 E CA -2.440 53.840 56.400 -0.200 0.000 0.799 46 E CB 1.325 30.910 29.700 -0.191 0.000 1.172 46 E HN 0.335 nan 8.360 nan 0.000 0.404 47 P HA 0.179 nan 4.420 nan 0.000 0.271 47 P C 0.422 177.580 177.300 -0.237 0.000 1.216 47 P CA -0.082 62.825 63.100 -0.321 0.000 0.771 47 P CB 0.777 32.233 31.700 -0.406 0.000 0.864 48 R N 1.340 121.712 120.500 -0.213 0.000 2.476 48 R HA 0.439 4.814 4.340 0.058 0.000 0.276 48 R C 0.100 176.296 176.300 -0.173 0.000 0.941 48 R CA -0.001 55.991 56.100 -0.180 0.000 1.088 48 R CB 0.857 31.056 30.300 -0.168 0.000 1.216 48 R HN 0.489 nan 8.270 nan 0.000 0.533 49 A N 1.237 123.892 122.820 -0.274 0.000 2.454 49 A HA 0.551 4.906 4.320 0.058 0.000 0.302 49 A C -2.046 175.336 177.584 -0.337 0.000 1.079 49 A CA -1.323 50.533 52.037 -0.301 0.000 0.731 49 A CB 1.793 20.493 19.000 -0.499 0.000 1.299 49 A HN -0.176 nan 8.150 nan 0.000 0.413 50 P HA -0.153 nan 4.420 nan 0.000 0.215 50 P C 1.479 178.764 177.300 -0.026 0.000 1.157 50 P CA 1.681 64.747 63.100 -0.058 0.000 0.863 50 P CB -0.277 31.448 31.700 0.042 0.000 0.787 51 W N -0.737 120.602 121.300 0.064 0.000 2.436 51 W HA -0.058 4.633 4.660 0.052 0.000 0.261 51 W C 1.134 177.721 176.519 0.113 0.000 1.222 51 W CA 0.282 57.674 57.345 0.079 0.000 1.191 51 W CB -1.539 27.963 29.460 0.070 0.000 1.132 51 W HN -0.103 nan 8.180 nan 0.000 0.596 52 M N 1.190 120.547 119.600 -0.406 0.000 2.514 52 M HA -0.008 4.507 4.480 0.058 0.000 0.258 52 M C 1.401 177.760 176.300 0.100 0.000 1.119 52 M CA 0.925 56.065 55.300 -0.265 0.000 1.111 52 M CB -0.804 31.515 32.600 -0.469 0.000 1.390 52 M HN 0.081 nan 8.290 nan 0.000 0.475 53 E N 0.018 120.252 120.200 0.058 0.000 2.515 53 E HA -0.163 4.222 4.350 0.058 0.000 0.201 53 E C 1.780 178.484 176.600 0.174 0.000 1.071 53 E CA 0.443 56.908 56.400 0.108 0.000 0.880 53 E CB 0.088 29.795 29.700 0.012 0.000 0.828 53 E HN 0.575 nan 8.360 nan 0.000 0.540 54 Q N 0.630 120.536 119.800 0.177 0.000 2.016 54 Q HA -0.093 4.282 4.340 0.058 0.000 0.200 54 Q C 0.328 176.424 176.000 0.161 0.000 0.978 54 Q CA 0.623 56.525 55.803 0.165 0.000 0.833 54 Q CB -0.036 28.811 28.738 0.182 0.000 0.895 54 Q HN 0.208 nan 8.270 nan 0.000 0.427 55 E N 1.305 121.571 120.200 0.109 0.000 2.708 55 E HA -0.026 4.359 4.350 0.058 0.000 0.260 55 E C 0.195 176.920 176.600 0.208 0.000 0.937 55 E CA 0.538 56.915 56.400 -0.038 0.000 0.953 55 E CB 0.129 29.400 29.700 -0.715 0.000 0.915 55 E HN 0.269 nan 8.360 nan 0.000 0.487 56 G N 3.430 112.335 108.800 0.175 0.000 2.563 56 G HA2 0.215 4.210 3.960 0.058 0.000 0.283 56 G HA3 0.215 4.210 3.960 0.058 0.000 0.283 56 G C -1.526 173.577 174.900 0.339 0.000 1.309 56 G CA -1.018 44.232 45.100 0.249 0.000 1.022 56 G HN 0.272 nan 8.290 nan 0.000 0.501 57 P HA -0.154 nan 4.420 nan 0.000 0.217 57 P C 1.574 179.026 177.300 0.255 0.000 1.162 57 P CA 1.660 64.943 63.100 0.306 0.000 0.901 57 P CB 0.176 31.991 31.700 0.192 0.000 0.793 58 E N -2.205 118.102 120.200 0.178 0.000 2.130 58 E HA -0.252 4.133 4.350 0.058 0.000 0.196 58 E C 1.993 178.644 176.600 0.086 0.000 0.998 58 E CA 0.984 57.459 56.400 0.125 0.000 0.806 58 E CB -0.592 29.173 29.700 0.109 0.000 0.738 58 E HN 0.330 nan 8.360 nan 0.000 0.459 59 Y N -0.373 119.883 120.300 -0.074 0.000 2.114 59 Y HA -0.262 4.325 4.550 0.062 0.000 0.284 59 Y C 1.606 177.289 175.900 -0.362 0.000 1.143 59 Y CA 1.832 59.767 58.100 -0.276 0.000 1.135 59 Y CB -0.489 37.709 38.460 -0.436 0.000 0.980 59 Y HN 0.077 nan 8.280 nan 0.000 0.499 60 W N 0.940 122.370 121.300 0.217 0.000 2.374 60 W HA -0.093 4.624 4.660 0.096 0.000 0.288 60 W C 2.237 178.774 176.519 0.031 0.000 1.218 60 W CA 1.418 58.829 57.345 0.110 0.000 1.245 60 W CB -0.311 29.255 29.460 0.177 0.000 1.126 60 W HN 0.134 nan 8.180 nan 0.000 0.545 61 E N 0.126 120.439 120.200 0.187 0.000 2.106 61 E HA -0.186 4.199 4.350 0.058 0.000 0.192 61 E C 2.312 178.929 176.600 0.029 0.000 0.984 61 E CA 0.806 57.280 56.400 0.123 0.000 0.806 61 E CB -0.297 29.468 29.700 0.108 0.000 0.750 61 E HN 0.078 nan 8.360 nan 0.000 0.458 62 R N 1.344 121.802 120.500 -0.071 0.000 2.066 62 R HA -0.143 4.232 4.340 0.058 0.000 0.232 62 R C 1.764 177.951 176.300 -0.189 0.000 1.131 62 R CA 1.327 57.345 56.100 -0.137 0.000 0.955 62 R CB -0.105 30.081 30.300 -0.191 0.000 0.851 62 R HN 0.107 nan 8.270 nan 0.000 0.432 63 E N 0.137 120.135 120.200 -0.336 0.000 2.118 63 E HA -0.120 4.265 4.350 0.058 0.000 0.195 63 E C 1.943 178.611 176.600 0.113 0.000 0.992 63 E CA 1.703 57.920 56.400 -0.305 0.000 0.804 63 E CB -0.424 28.863 29.700 -0.688 0.000 0.741 63 E HN 0.380 nan 8.360 nan 0.000 0.458 64 T N 1.725 116.399 114.554 0.200 0.000 2.746 64 T HA -0.138 4.247 4.350 0.058 0.000 0.267 64 T C 1.791 176.532 174.700 0.069 0.000 1.039 64 T CA 1.040 63.292 62.100 0.253 0.000 1.142 64 T CB -0.038 69.002 68.868 0.286 0.000 0.866 64 T HN 0.058 nan 8.240 nan 0.000 0.444 65 Q N 0.801 120.618 119.800 0.029 0.000 2.119 65 Q HA -0.005 4.370 4.340 0.058 0.000 0.201 65 Q C 2.425 178.387 176.000 -0.064 0.000 0.972 65 Q CA 1.013 56.808 55.803 -0.012 0.000 0.847 65 Q CB -0.182 28.549 28.738 -0.012 0.000 0.903 65 Q HN 0.401 nan 8.270 nan 0.000 0.433 66 K N 0.357 120.709 120.400 -0.079 0.000 2.057 66 K HA -0.052 4.303 4.320 0.058 0.000 0.207 66 K C 1.975 178.490 176.600 -0.142 0.000 1.049 66 K CA 1.144 57.365 56.287 -0.109 0.000 0.931 66 K CB -0.290 32.127 32.500 -0.138 0.000 0.714 66 K HN 0.153 nan 8.250 nan 0.000 0.440 67 A N 1.844 124.554 122.820 -0.183 0.000 1.873 67 A HA -0.167 4.188 4.320 0.058 0.000 0.215 67 A C 2.083 179.327 177.584 -0.567 0.000 1.186 67 A CA 1.542 53.286 52.037 -0.488 0.000 0.616 67 A CB -0.334 17.964 19.000 -1.170 0.000 0.823 67 A HN 0.248 nan 8.150 nan 0.000 0.442 68 K N -0.718 119.467 120.400 -0.359 0.000 2.147 68 K HA -0.107 4.248 4.320 0.058 0.000 0.205 68 K C 2.029 178.529 176.600 -0.166 0.000 1.049 68 K CA 0.976 57.147 56.287 -0.192 0.000 0.936 68 K CB -0.348 32.128 32.500 -0.041 0.000 0.722 68 K HN 0.496 nan 8.250 nan 0.000 0.446 69 G N 0.922 109.635 108.800 -0.146 0.000 2.394 69 G HA2 -0.230 3.765 3.960 0.058 0.000 0.214 69 G HA3 -0.230 3.765 3.960 0.058 0.000 0.214 69 G C 1.388 176.247 174.900 -0.068 0.000 1.176 69 G CA 0.225 45.277 45.100 -0.080 0.000 0.786 69 G HN 0.147 nan 8.290 nan 0.000 0.533 70 Q N 0.354 120.050 119.800 -0.172 0.000 2.096 70 Q HA -0.129 4.246 4.340 0.058 0.000 0.204 70 Q C 2.327 178.173 176.000 -0.258 0.000 0.982 70 Q CA 1.603 57.332 55.803 -0.123 0.000 0.850 70 Q CB -0.519 28.102 28.738 -0.197 0.000 0.901 70 Q HN 0.781 nan 8.270 nan 0.000 0.422 71 E N 0.342 120.074 120.200 -0.779 0.000 2.049 71 E HA -0.246 4.139 4.350 0.058 0.000 0.198 71 E C 1.947 178.492 176.600 -0.091 0.000 1.007 71 E CA 1.244 57.251 56.400 -0.655 0.000 0.809 71 E CB 0.175 29.628 29.700 -0.412 0.000 0.749 71 E HN 0.200 nan 8.360 nan 0.000 0.450 72 Q N -0.290 119.493 119.800 -0.029 0.000 2.096 72 Q HA -0.198 4.176 4.340 0.058 0.000 0.204 72 Q C 1.738 177.815 176.000 0.128 0.000 0.982 72 Q CA 1.601 57.432 55.803 0.047 0.000 0.850 72 Q CB -0.716 28.040 28.738 0.030 0.000 0.901 72 Q HN 0.526 nan 8.270 nan 0.000 0.422 73 W N 0.389 121.700 121.300 0.018 0.000 2.333 73 W HA -0.236 4.463 4.660 0.065 0.000 0.316 73 W C 1.804 178.373 176.519 0.084 0.000 1.215 73 W CA 1.539 58.911 57.345 0.045 0.000 1.278 73 W CB -0.492 29.009 29.460 0.068 0.000 1.154 73 W HN 0.071 nan 8.180 nan 0.000 0.486 74 F N 0.309 120.443 119.950 0.307 0.000 2.171 74 F HA -0.125 4.435 4.527 0.055 0.000 0.300 74 F C 2.687 178.491 175.800 0.008 0.000 1.090 74 F CA 2.101 60.228 58.000 0.211 0.000 1.293 74 F CB -1.164 38.042 39.000 0.343 0.000 1.013 74 F HN -0.141 nan 8.300 nan 0.000 0.486 75 R N 0.350 120.967 120.500 0.195 0.000 2.083 75 R HA -0.146 4.229 4.340 0.058 0.000 0.237 75 R C 2.016 178.286 176.300 -0.050 0.000 1.137 75 R CA 1.860 58.004 56.100 0.073 0.000 0.951 75 R CB -0.584 29.750 30.300 0.056 0.000 0.851 75 R HN 0.180 nan 8.270 nan 0.000 0.434 76 V N 0.352 120.189 119.914 -0.128 0.000 2.548 76 V HA -0.146 4.009 4.120 0.058 0.000 0.249 76 V C 2.231 178.116 176.094 -0.348 0.000 1.055 76 V CA 1.816 63.981 62.300 -0.224 0.000 1.065 76 V CB 0.006 31.682 31.823 -0.244 0.000 0.681 76 V HN 0.361 nan 8.190 nan 0.000 0.462 77 S N 0.099 115.510 115.700 -0.482 0.000 2.355 77 S HA -0.108 4.397 4.470 0.058 0.000 0.222 77 S C 1.904 176.243 174.600 -0.436 0.000 1.031 77 S CA 1.052 58.896 58.200 -0.594 0.000 0.993 77 S CB -0.335 62.338 63.200 -0.878 0.000 0.859 77 S HN 0.334 nan 8.310 nan 0.000 0.453 78 L N 1.921 122.998 121.223 -0.243 0.000 2.081 78 L HA -0.038 4.337 4.340 0.058 0.000 0.212 78 L C 2.354 179.091 176.870 -0.223 0.000 1.080 78 L CA 1.580 56.335 54.840 -0.141 0.000 0.754 78 L CB -0.870 41.210 42.059 0.034 0.000 0.893 78 L HN 0.236 nan 8.230 nan 0.000 0.433 79 R N -0.789 119.572 120.500 -0.232 0.000 2.075 79 R HA -0.117 4.258 4.340 0.058 0.000 0.232 79 R C 1.960 178.045 176.300 -0.358 0.000 1.126 79 R CA 1.321 57.279 56.100 -0.236 0.000 0.963 79 R CB 0.033 30.221 30.300 -0.187 0.000 0.858 79 R HN 0.439 nan 8.270 nan 0.000 0.435 80 N N 0.695 119.098 118.700 -0.496 0.000 2.216 80 N HA -0.123 4.652 4.740 0.058 0.000 0.183 80 N C 1.904 176.730 175.510 -1.141 0.000 1.017 80 N CA 0.942 53.510 53.050 -0.802 0.000 0.861 80 N CB -0.215 37.757 38.487 -0.859 0.000 0.986 80 N HN 0.221 nan 8.380 nan 0.000 0.428 81 L N 0.437 121.134 121.223 -0.876 0.000 2.079 81 L HA -0.153 4.222 4.340 0.058 0.000 0.210 81 L C 2.190 178.855 176.870 -0.342 0.000 1.081 81 L CA 0.577 54.986 54.840 -0.719 0.000 0.752 81 L CB -0.401 41.015 42.059 -1.072 0.000 0.896 81 L HN 0.101 nan 8.230 nan 0.000 0.433 82 L N 0.100 121.132 121.223 -0.320 0.000 2.043 82 L HA -0.164 4.211 4.340 0.058 0.000 0.212 82 L C 2.346 179.143 176.870 -0.122 0.000 1.075 82 L CA 2.238 56.961 54.840 -0.195 0.000 0.752 82 L CB -1.191 40.734 42.059 -0.223 0.000 0.891 82 L HN 0.206 nan 8.230 nan 0.000 0.432 83 G N -2.516 106.152 108.800 -0.220 0.000 2.396 83 G HA2 -0.246 3.749 3.960 0.058 0.000 0.214 83 G HA3 -0.246 3.749 3.960 0.058 0.000 0.214 83 G C 1.331 176.216 174.900 -0.024 0.000 1.166 83 G CA 0.526 45.547 45.100 -0.132 0.000 0.793 83 G HN 0.361 nan 8.290 nan 0.000 0.533 84 Y N 0.067 120.271 120.300 -0.161 0.000 2.207 84 Y HA -0.068 4.517 4.550 0.057 0.000 0.287 84 Y C 2.146 177.859 175.900 -0.311 0.000 1.156 84 Y CA 0.141 58.076 58.100 -0.274 0.000 1.182 84 Y CB -0.909 37.308 38.460 -0.404 0.000 0.979 84 Y HN 0.300 nan 8.280 nan 0.000 0.521 85 Y N -0.246 120.129 120.300 0.124 0.000 2.466 85 Y HA 0.099 4.683 4.550 0.057 0.000 0.272 85 Y C 1.019 176.964 175.900 0.074 0.000 1.169 85 Y CA -0.021 58.148 58.100 0.116 0.000 1.285 85 Y CB -0.396 38.169 38.460 0.175 0.000 1.078 85 Y HN 0.115 nan 8.280 nan 0.000 0.523 86 N N 1.454 120.238 118.700 0.139 0.000 2.740 86 N HA -0.240 4.535 4.740 0.058 0.000 0.248 86 N C -1.076 174.495 175.510 0.101 0.000 1.062 86 N CA 0.556 53.659 53.050 0.088 0.000 0.704 86 N CB -1.110 37.422 38.487 0.075 0.000 0.968 86 N HN 0.480 nan 8.380 nan 0.000 0.547 87 Q N 0.164 120.027 119.800 0.104 0.000 2.256 87 Q HA 0.443 4.818 4.340 0.058 0.000 0.254 87 Q C 0.207 176.243 176.000 0.060 0.000 0.916 87 Q CA -0.508 55.357 55.803 0.103 0.000 0.932 87 Q CB 1.215 30.023 28.738 0.116 0.000 1.207 87 Q HN 0.271 nan 8.270 nan 0.000 0.426 88 S N 0.882 116.625 115.700 0.071 0.000 2.633 88 S HA 0.449 4.954 4.470 0.058 0.000 0.257 88 S C 0.068 174.710 174.600 0.070 0.000 1.265 88 S CA -0.660 57.571 58.200 0.052 0.000 0.980 88 S CB 0.612 63.840 63.200 0.046 0.000 1.017 88 S HN 0.739 nan 8.310 nan 0.000 0.577 89 A N -0.502 122.350 122.820 0.053 0.000 2.257 89 A HA 0.629 4.984 4.320 0.058 0.000 0.289 89 A C 1.072 178.703 177.584 0.078 0.000 1.095 89 A CA 0.011 52.089 52.037 0.067 0.000 0.836 89 A CB -0.591 18.431 19.000 0.037 0.000 1.111 89 A HN 1.831 nan 8.150 nan 0.000 0.497 90 G N -1.048 107.802 108.800 0.084 0.000 2.164 90 G HA2 0.311 4.306 3.960 0.058 0.000 0.212 90 G HA3 0.311 4.306 3.960 0.058 0.000 0.212 90 G C 0.447 175.373 174.900 0.043 0.000 1.031 90 G CA 0.341 45.474 45.100 0.055 0.000 0.730 90 G HN 1.999 nan 8.290 nan 0.000 0.501 91 G N -1.172 107.667 108.800 0.066 0.000 2.733 91 G HA2 0.759 4.754 3.960 0.058 0.000 0.288 91 G HA3 0.759 4.754 3.960 0.058 0.000 0.288 91 G C -0.477 174.269 174.900 -0.256 0.000 1.373 91 G CA 0.181 45.227 45.100 -0.091 0.000 0.895 91 G HN 0.843 nan 8.290 nan 0.000 0.479 92 S N 0.259 115.690 115.700 -0.448 0.000 2.462 92 S HA 0.643 5.148 4.470 0.058 0.000 0.294 92 S C -0.858 173.313 174.600 -0.715 0.000 1.144 92 S CA -0.573 57.405 58.200 -0.370 0.000 1.088 92 S CB 0.739 63.817 63.200 -0.204 0.000 1.009 92 S HN 0.510 nan 8.310 nan 0.000 0.484 93 H N 0.877 119.932 119.070 -0.023 0.000 2.851 93 H HA 0.526 5.117 4.556 0.058 0.000 0.372 93 H C -0.781 174.542 175.328 -0.008 0.000 1.158 93 H CA -0.562 55.449 56.048 -0.062 0.000 1.159 93 H CB 2.055 31.833 29.762 0.026 0.000 1.757 93 H HN 0.460 nan 8.280 nan 0.000 0.546 94 T N 2.545 117.126 114.554 0.045 0.000 2.886 94 T HA 0.382 4.767 4.350 0.058 0.000 0.292 94 T C -0.796 174.052 174.700 0.246 0.000 1.012 94 T CA -0.677 61.493 62.100 0.118 0.000 0.982 94 T CB 1.768 70.660 68.868 0.041 0.000 1.018 94 T HN 0.248 nan 8.240 nan 0.000 0.451 95 L N 3.001 124.453 121.223 0.381 0.000 2.406 95 L HA 0.599 4.974 4.340 0.058 0.000 0.272 95 L C -1.003 176.211 176.870 0.572 0.000 0.980 95 L CA -0.187 54.955 54.840 0.503 0.000 0.831 95 L CB 1.821 44.189 42.059 0.515 0.000 1.253 95 L HN 0.661 nan 8.230 nan 0.000 0.406 96 Q N 3.116 123.207 119.800 0.485 0.000 2.399 96 Q HA 0.662 5.037 4.340 0.058 0.000 0.276 96 Q C -1.557 174.672 176.000 0.382 0.000 1.098 96 Q CA -0.692 55.359 55.803 0.414 0.000 0.827 96 Q CB 2.820 31.683 28.738 0.209 0.000 1.386 96 Q HN 0.672 nan 8.270 nan 0.000 0.443 97 Q N 1.684 121.642 119.800 0.263 0.000 2.345 97 Q HA 0.604 4.979 4.340 0.058 0.000 0.275 97 Q C -1.816 174.117 176.000 -0.112 0.000 1.063 97 Q CA -0.443 55.334 55.803 -0.043 0.000 0.819 97 Q CB 1.980 30.760 28.738 0.070 0.000 1.356 97 Q HN 0.631 nan 8.270 nan 0.000 0.418 98 M N 2.299 121.748 119.600 -0.252 0.000 2.327 98 M HA 0.525 5.040 4.480 0.058 0.000 0.298 98 M C -1.341 174.936 176.300 -0.037 0.000 1.065 98 M CA -0.557 54.612 55.300 -0.218 0.000 0.916 98 M CB 2.496 34.816 32.600 -0.467 0.000 1.630 98 M HN 0.820 nan 8.290 nan 0.000 0.442 99 S N 1.301 117.107 115.700 0.177 0.000 2.570 99 S HA 1.038 5.542 4.470 0.058 0.000 0.270 99 S C -0.614 174.234 174.600 0.414 0.000 1.149 99 S CA -0.328 58.024 58.200 0.254 0.000 0.837 99 S CB 2.433 65.744 63.200 0.186 0.000 1.124 99 S HN 1.186 nan 8.310 nan 0.000 0.465 100 G N -0.514 108.554 108.800 0.447 0.000 2.352 100 G HA2 0.473 4.468 3.960 0.058 0.000 0.283 100 G HA3 0.473 4.468 3.960 0.058 0.000 0.283 100 G C -1.018 174.112 174.900 0.383 0.000 1.308 100 G CA -0.077 45.291 45.100 0.446 0.000 0.892 100 G HN 2.151 nan 8.290 nan 0.000 0.504 101 c N -0.930 117.845 118.600 0.292 0.000 2.888 101 c HA 0.866 5.471 4.570 0.058 0.000 0.308 101 c C -1.300 172.909 174.090 0.199 0.000 1.213 101 c CA -1.277 55.193 56.329 0.236 0.000 1.461 101 c CB 1.657 44.224 42.510 0.095 0.000 1.934 101 c HN 0.746 nan 8.230 nan 0.000 0.474 102 D N 1.574 122.101 120.400 0.211 0.000 2.185 102 D HA 0.735 5.410 4.640 0.058 0.000 0.247 102 D C -0.572 175.783 176.300 0.092 0.000 1.027 102 D CA -0.044 54.047 54.000 0.152 0.000 0.861 102 D CB 1.817 42.737 40.800 0.200 0.000 1.202 102 D HN 0.625 nan 8.370 nan 0.000 0.453 103 L N 0.945 122.208 121.223 0.066 0.000 2.362 103 L HA 0.584 4.959 4.340 0.058 0.000 0.271 103 L C 1.064 177.970 176.870 0.060 0.000 1.002 103 L CA -1.082 53.800 54.840 0.069 0.000 0.818 103 L CB 2.058 44.154 42.059 0.062 0.000 1.298 103 L HN 0.314 nan 8.230 nan 0.000 0.420 104 G N 0.068 108.919 108.800 0.085 0.000 2.616 104 G HA2 0.200 4.195 3.960 0.058 0.000 0.268 104 G HA3 0.200 4.195 3.960 0.058 0.000 0.268 104 G C 0.949 175.923 174.900 0.123 0.000 1.213 104 G CA 0.117 45.260 45.100 0.072 0.000 0.926 104 G HN 0.763 nan 8.290 nan 0.000 0.523 105 S N -0.693 115.068 115.700 0.101 0.000 2.537 105 S HA -0.131 4.374 4.470 0.058 0.000 0.240 105 S C 1.309 176.100 174.600 0.317 0.000 0.981 105 S CA 1.385 59.691 58.200 0.177 0.000 0.948 105 S CB -0.077 63.175 63.200 0.087 0.000 0.759 105 S HN 0.710 nan 8.310 nan 0.000 0.531 106 D N -0.994 119.557 120.400 0.250 0.000 2.325 106 D HA -0.059 4.616 4.640 0.058 0.000 0.225 106 D C -0.182 176.340 176.300 0.371 0.000 1.096 106 D CA -0.378 53.748 54.000 0.210 0.000 0.844 106 D CB -0.751 40.115 40.800 0.111 0.000 0.925 106 D HN 0.427 nan 8.370 nan 0.000 0.513 107 W N 0.019 121.370 121.300 0.085 0.000 3.207 107 W HA -0.234 4.460 4.660 0.057 0.000 0.291 107 W C 0.288 176.939 176.519 0.219 0.000 1.105 107 W CA -0.320 57.109 57.345 0.140 0.000 0.612 107 W CB -2.297 27.121 29.460 -0.070 0.000 2.140 107 W HN 0.054 nan 8.180 nan 0.000 1.420 108 R N 1.145 121.827 120.500 0.303 0.000 2.459 108 R HA 0.551 4.926 4.340 0.058 0.000 0.281 108 R C -0.020 176.358 176.300 0.130 0.000 1.050 108 R CA -0.850 55.367 56.100 0.195 0.000 1.055 108 R CB 0.362 30.741 30.300 0.132 0.000 1.045 108 R HN -0.005 nan 8.270 nan 0.000 0.495 109 L N 4.662 125.933 121.223 0.080 0.000 2.534 109 L HA 0.041 4.416 4.340 0.058 0.000 0.271 109 L C 0.079 176.971 176.870 0.037 0.000 1.178 109 L CA 0.528 55.391 54.840 0.039 0.000 0.907 109 L CB 0.328 42.389 42.059 0.003 0.000 1.164 109 L HN 0.751 nan 8.230 nan 0.000 0.482 110 L N 4.731 125.980 121.223 0.043 0.000 2.269 110 L HA 0.386 4.761 4.340 0.058 0.000 0.200 110 L C 0.796 177.671 176.870 0.008 0.000 1.069 110 L CA 0.914 55.775 54.840 0.034 0.000 0.804 110 L CB -0.280 41.810 42.059 0.052 0.000 0.987 110 L HN 0.799 nan 8.230 nan 0.000 0.468 111 R N -1.550 118.957 120.500 0.013 0.000 2.634 111 R HA 0.492 4.867 4.340 0.058 0.000 0.263 111 R C -1.150 175.099 176.300 -0.084 0.000 1.060 111 R CA -0.100 55.950 56.100 -0.083 0.000 0.898 111 R CB 1.300 31.500 30.300 -0.166 0.000 1.253 111 R HN 0.162 nan 8.270 nan 0.000 0.461 112 G N 1.724 110.405 108.800 -0.199 0.000 2.417 112 G HA2 0.634 4.629 3.960 0.058 0.000 0.334 112 G HA3 0.634 4.629 3.960 0.058 0.000 0.334 112 G C -1.714 173.010 174.900 -0.294 0.000 1.150 112 G CA -0.233 44.815 45.100 -0.087 0.000 0.923 112 G HN 0.351 nan 8.290 nan 0.000 0.485 113 Y N -0.216 120.130 120.300 0.077 0.000 2.512 113 Y HA 0.682 5.266 4.550 0.056 0.000 0.348 113 Y C -0.146 175.789 175.900 0.060 0.000 0.990 113 Y CA -1.118 57.018 58.100 0.061 0.000 1.033 113 Y CB 2.863 41.364 38.460 0.069 0.000 1.259 113 Y HN 0.403 nan 8.280 nan 0.000 0.461 114 L N 4.421 125.744 121.223 0.167 0.000 2.727 114 L HA 0.319 4.694 4.340 0.058 0.000 0.255 114 L C -1.912 174.997 176.870 0.065 0.000 0.983 114 L CA -0.235 54.631 54.840 0.043 0.000 0.945 114 L CB 1.180 43.227 42.059 -0.020 0.000 1.242 114 L HN 0.928 nan 8.230 nan 0.000 0.449 115 Q N 2.892 122.650 119.800 -0.070 0.000 2.359 115 Q HA 0.644 5.019 4.340 0.058 0.000 0.274 115 Q C -1.835 174.036 176.000 -0.214 0.000 1.074 115 Q CA -0.831 54.985 55.803 0.021 0.000 0.810 115 Q CB 2.819 31.612 28.738 0.093 0.000 1.342 115 Q HN 0.343 nan 8.270 nan 0.000 0.427 116 F N 0.503 120.599 119.950 0.243 0.000 2.522 116 F HA 0.829 5.389 4.527 0.056 0.000 0.324 116 F C -0.253 175.710 175.800 0.273 0.000 1.077 116 F CA -0.780 57.385 58.000 0.274 0.000 0.944 116 F CB 2.412 41.627 39.000 0.358 0.000 1.175 116 F HN 0.777 nan 8.300 nan 0.000 0.468 117 A N 2.041 125.116 122.820 0.425 0.000 2.393 117 A HA 0.701 5.056 4.320 0.058 0.000 0.306 117 A C -2.360 175.445 177.584 0.368 0.000 1.050 117 A CA -0.614 51.629 52.037 0.342 0.000 0.724 117 A CB 1.116 20.236 19.000 0.200 0.000 1.248 117 A HN 0.657 nan 8.150 nan 0.000 0.424 118 Y N 1.620 122.009 120.300 0.148 0.000 2.350 118 Y HA 0.446 5.031 4.550 0.058 0.000 0.338 118 Y C 0.360 176.266 175.900 0.010 0.000 0.961 118 Y CA -0.894 57.222 58.100 0.027 0.000 1.100 118 Y CB 1.089 39.470 38.460 -0.132 0.000 1.179 118 Y HN 0.919 nan 8.280 nan 0.000 0.454 119 E N 3.709 123.651 120.200 -0.430 0.000 2.637 119 E HA -0.244 4.141 4.350 0.058 0.000 0.265 119 E C 1.080 177.599 176.600 -0.136 0.000 1.073 119 E CA 1.183 57.359 56.400 -0.375 0.000 0.778 119 E CB -1.709 27.674 29.700 -0.529 0.000 1.362 119 E HN 1.333 nan 8.360 nan 0.000 0.413 120 G N -0.294 108.487 108.800 -0.032 0.000 2.184 120 G HA2 -0.388 3.607 3.960 0.058 0.000 0.264 120 G HA3 -0.388 3.607 3.960 0.058 0.000 0.264 120 G C 0.356 175.278 174.900 0.037 0.000 0.975 120 G CA 0.841 45.949 45.100 0.013 0.000 0.642 120 G HN 0.314 nan 8.290 nan 0.000 0.536 121 R N 0.537 121.070 120.500 0.054 0.000 2.604 121 R HA 0.514 4.889 4.340 0.058 0.000 0.287 121 R C -0.626 175.776 176.300 0.169 0.000 0.970 121 R CA -0.806 55.347 56.100 0.089 0.000 0.946 121 R CB 0.676 31.016 30.300 0.066 0.000 1.127 121 R HN 0.097 nan 8.270 nan 0.000 0.473 122 D N 1.896 122.388 120.400 0.154 0.000 2.487 122 D HA -0.087 4.587 4.640 0.058 0.000 0.243 122 D C -0.070 176.387 176.300 0.261 0.000 1.154 122 D CA 0.686 54.799 54.000 0.189 0.000 0.876 122 D CB 0.470 41.348 40.800 0.130 0.000 1.161 122 D HN 0.465 nan 8.370 nan 0.000 0.478 123 Y N 3.308 123.719 120.300 0.185 0.000 2.447 123 Y HA 0.374 4.958 4.550 0.057 0.000 0.286 123 Y C 0.253 176.217 175.900 0.106 0.000 1.153 123 Y CA 0.136 58.339 58.100 0.172 0.000 1.241 123 Y CB 0.677 39.264 38.460 0.212 0.000 1.284 123 Y HN 0.429 nan 8.280 nan 0.000 0.520 124 I N 0.392 121.064 120.570 0.169 0.000 2.842 124 I HA 0.628 4.833 4.170 0.058 0.000 0.297 124 I C -1.907 174.438 176.117 0.380 0.000 1.380 124 I CA -0.867 60.481 61.300 0.079 0.000 1.018 124 I CB 1.926 39.787 38.000 -0.232 0.000 1.311 124 I HN 0.121 nan 8.210 nan 0.000 0.439 125 A N 5.696 128.748 122.820 0.387 0.000 2.539 125 A HA 0.739 5.094 4.320 0.058 0.000 0.296 125 A C -2.019 175.829 177.584 0.440 0.000 1.073 125 A CA -0.554 51.737 52.037 0.422 0.000 0.700 125 A CB 1.752 20.896 19.000 0.241 0.000 1.296 125 A HN 0.643 nan 8.150 nan 0.000 0.405 126 L N 1.809 123.182 121.223 0.250 0.000 2.290 126 L HA 0.359 4.734 4.340 0.058 0.000 0.284 126 L C 0.004 176.798 176.870 -0.126 0.000 1.078 126 L CA -0.312 54.425 54.840 -0.170 0.000 0.815 126 L CB 0.208 42.062 42.059 -0.342 0.000 1.162 126 L HN 0.693 nan 8.230 nan 0.000 0.435 127 N N 2.882 121.482 118.700 -0.166 0.000 2.371 127 N HA -0.024 4.751 4.740 0.058 0.000 0.243 127 N C 0.774 176.192 175.510 -0.152 0.000 1.287 127 N CA 0.332 53.315 53.050 -0.113 0.000 0.911 127 N CB 0.520 38.953 38.487 -0.090 0.000 1.142 127 N HN 0.759 nan 8.380 nan 0.000 0.451 128 E N -0.057 120.059 120.200 -0.139 0.000 2.409 128 E HA -0.178 4.207 4.350 0.058 0.000 0.198 128 E C 0.202 176.721 176.600 -0.136 0.000 1.024 128 E CA 0.867 57.164 56.400 -0.172 0.000 0.861 128 E CB -0.099 29.494 29.700 -0.178 0.000 0.788 128 E HN 0.529 nan 8.360 nan 0.000 0.521 129 D N 1.851 122.182 120.400 -0.115 0.000 2.371 129 D HA -0.170 4.505 4.640 0.058 0.000 0.221 129 D C 1.162 177.395 176.300 -0.111 0.000 0.986 129 D CA 0.305 54.248 54.000 -0.094 0.000 0.899 129 D CB -0.437 40.318 40.800 -0.076 0.000 0.902 129 D HN 0.424 nan 8.370 nan 0.000 0.530 130 L N -1.462 119.669 121.223 -0.152 0.000 3.976 130 L HA -0.315 4.060 4.340 0.058 0.000 0.418 130 L C 1.099 177.861 176.870 -0.180 0.000 1.177 130 L CA 0.951 55.690 54.840 -0.168 0.000 0.968 130 L CB -1.620 40.380 42.059 -0.099 0.000 1.933 130 L HN 0.208 nan 8.230 nan 0.000 0.976 131 K N -1.172 119.107 120.400 -0.203 0.000 2.504 131 K HA 0.156 4.511 4.320 0.058 0.000 0.203 131 K C 0.867 177.332 176.600 -0.224 0.000 1.350 131 K CA 0.932 57.124 56.287 -0.159 0.000 0.953 131 K CB 0.955 33.412 32.500 -0.071 0.000 1.243 131 K HN 0.452 nan 8.250 nan 0.000 0.534 132 T N -1.354 113.051 114.554 -0.249 0.000 2.940 132 T HA 0.528 4.913 4.350 0.058 0.000 0.288 132 T C -0.819 173.715 174.700 -0.275 0.000 1.033 132 T CA -0.823 61.170 62.100 -0.178 0.000 1.033 132 T CB 1.196 70.044 68.868 -0.034 0.000 1.079 132 T HN 0.060 nan 8.240 nan 0.000 0.496 133 W N 0.160 121.503 121.300 0.072 0.000 2.578 133 W HA 0.614 5.306 4.660 0.055 0.000 0.353 133 W C -0.157 176.375 176.519 0.022 0.000 1.088 133 W CA -0.699 56.688 57.345 0.070 0.000 1.235 133 W CB 1.781 31.295 29.460 0.089 0.000 1.362 133 W HN 0.593 nan 8.180 nan 0.000 0.592 134 T N 2.069 116.791 114.554 0.280 0.000 2.841 134 T HA 0.725 5.110 4.350 0.058 0.000 0.285 134 T C -1.006 173.743 174.700 0.083 0.000 0.991 134 T CA -0.549 61.632 62.100 0.136 0.000 0.966 134 T CB 1.096 70.023 68.868 0.098 0.000 0.962 134 T HN 0.526 nan 8.240 nan 0.000 0.438 135 A N 1.632 124.447 122.820 -0.009 0.000 2.429 135 A HA 0.791 5.146 4.320 0.058 0.000 0.289 135 A C 0.642 178.166 177.584 -0.100 0.000 1.043 135 A CA -0.380 51.583 52.037 -0.124 0.000 0.722 135 A CB 0.970 19.804 19.000 -0.276 0.000 1.243 135 A HN 0.878 nan 8.150 nan 0.000 0.415 136 A N 1.803 124.581 122.820 -0.069 0.000 1.850 136 A HA 0.286 4.641 4.320 0.058 0.000 0.212 136 A C 0.600 178.162 177.584 -0.038 0.000 1.208 136 A CA 0.914 52.932 52.037 -0.032 0.000 0.609 136 A CB -0.501 18.505 19.000 0.010 0.000 0.860 136 A HN 0.711 nan 8.150 nan 0.000 0.448 137 D N 0.356 120.745 120.400 -0.017 0.000 2.506 137 D HA 0.099 4.774 4.640 0.058 0.000 0.234 137 D C 1.304 177.568 176.300 -0.061 0.000 1.143 137 D CA 0.072 54.090 54.000 0.030 0.000 0.871 137 D CB 0.320 41.237 40.800 0.194 0.000 1.190 137 D HN 0.069 nan 8.370 nan 0.000 0.459 138 M N 1.640 121.215 119.600 -0.042 0.000 2.080 138 M HA -0.177 4.338 4.480 0.058 0.000 0.260 138 M C 2.084 178.270 176.300 -0.189 0.000 1.068 138 M CA 1.440 56.680 55.300 -0.099 0.000 1.109 138 M CB -1.462 31.099 32.600 -0.065 0.000 1.342 138 M HN 0.540 nan 8.290 nan 0.000 0.405 139 A N 0.112 122.798 122.820 -0.223 0.000 1.948 139 A HA -0.043 4.312 4.320 0.058 0.000 0.220 139 A C 2.361 179.684 177.584 -0.435 0.000 1.177 139 A CA 2.165 53.942 52.037 -0.434 0.000 0.636 139 A CB -0.918 17.522 19.000 -0.933 0.000 0.815 139 A HN 0.523 nan 8.150 nan 0.000 0.449 140 A N -1.238 121.359 122.820 -0.372 0.000 2.121 140 A HA -0.084 4.271 4.320 0.058 0.000 0.218 140 A C 1.940 179.180 177.584 -0.574 0.000 1.154 140 A CA 1.307 52.943 52.037 -0.668 0.000 0.679 140 A CB -0.331 18.062 19.000 -1.013 0.000 0.795 140 A HN 0.503 nan 8.150 nan 0.000 0.458 141 Q N 0.069 119.621 119.800 -0.413 0.000 2.170 141 Q HA -0.134 4.241 4.340 0.058 0.000 0.203 141 Q C 1.952 177.721 176.000 -0.386 0.000 0.976 141 Q CA 1.312 56.910 55.803 -0.341 0.000 0.858 141 Q CB -0.566 28.028 28.738 -0.240 0.000 0.907 141 Q HN 0.814 nan 8.270 nan 0.000 0.433 142 I N 0.373 120.653 120.570 -0.483 0.000 2.208 142 I HA -0.275 3.930 4.170 0.058 0.000 0.245 142 I C 2.109 177.920 176.117 -0.509 0.000 1.097 142 I CA 1.440 62.425 61.300 -0.524 0.000 1.363 142 I CB -0.534 36.953 38.000 -0.855 0.000 1.051 142 I HN 0.135 nan 8.210 nan 0.000 0.413 143 T N 0.313 114.501 114.554 -0.610 0.000 2.737 143 T HA -0.182 4.203 4.350 0.058 0.000 0.265 143 T C 2.009 176.218 174.700 -0.819 0.000 1.038 143 T CA 1.244 62.904 62.100 -0.732 0.000 1.144 143 T CB -0.292 68.097 68.868 -0.800 0.000 0.866 143 T HN 0.313 nan 8.240 nan 0.000 0.434 144 R N 1.128 121.231 120.500 -0.662 0.000 2.094 144 R HA -0.155 4.220 4.340 0.058 0.000 0.239 144 R C 2.485 178.605 176.300 -0.299 0.000 1.137 144 R CA 1.617 57.419 56.100 -0.496 0.000 0.943 144 R CB -0.127 29.993 30.300 -0.299 0.000 0.850 144 R HN 0.352 nan 8.270 nan 0.000 0.433 145 R N 0.436 120.798 120.500 -0.230 0.000 2.070 145 R HA -0.143 4.232 4.340 0.058 0.000 0.232 145 R C 2.532 178.793 176.300 -0.065 0.000 1.138 145 R CA 1.815 57.845 56.100 -0.116 0.000 0.936 145 R CB -0.481 29.748 30.300 -0.117 0.000 0.839 145 R HN 0.242 nan 8.270 nan 0.000 0.429 146 K N 0.186 120.531 120.400 -0.092 0.000 2.077 146 K HA -0.227 4.128 4.320 0.058 0.000 0.213 146 K C 1.781 178.492 176.600 0.185 0.000 1.051 146 K CA 1.937 58.240 56.287 0.028 0.000 0.929 146 K CB -0.140 32.374 32.500 0.024 0.000 0.715 146 K HN 0.185 nan 8.250 nan 0.000 0.451 147 W N 1.370 122.546 121.300 -0.207 0.000 2.418 147 W HA -0.021 4.679 4.660 0.065 0.000 0.292 147 W C 2.006 178.488 176.519 -0.062 0.000 1.213 147 W CA 0.766 57.977 57.345 -0.224 0.000 1.283 147 W CB -0.620 28.460 29.460 -0.633 0.000 1.119 147 W HN 0.273 nan 8.180 nan 0.000 0.542 148 E N -0.090 120.211 120.200 0.168 0.000 2.047 148 E HA -0.225 4.160 4.350 0.058 0.000 0.191 148 E C 1.860 178.566 176.600 0.176 0.000 0.987 148 E CA 1.287 57.834 56.400 0.245 0.000 0.799 148 E CB -0.452 29.361 29.700 0.188 0.000 0.752 148 E HN 0.333 nan 8.360 nan 0.000 0.449 149 Q N 0.105 119.971 119.800 0.110 0.000 2.500 149 Q HA -0.054 4.321 4.340 0.058 0.000 0.213 149 Q C 1.592 177.638 176.000 0.076 0.000 0.974 149 Q CA 1.149 56.999 55.803 0.078 0.000 0.918 149 Q CB 0.252 29.016 28.738 0.044 0.000 0.980 149 Q HN 0.164 nan 8.270 nan 0.000 0.505 150 S N -2.523 113.236 115.700 0.097 0.000 2.559 150 S HA 0.304 4.809 4.470 0.058 0.000 0.226 150 S C 1.161 175.805 174.600 0.073 0.000 1.000 150 S CA 0.054 58.293 58.200 0.065 0.000 0.948 150 S CB 0.910 64.136 63.200 0.042 0.000 0.870 150 S HN 0.351 nan 8.310 nan 0.000 0.497 151 G N 1.275 110.157 108.800 0.136 0.000 2.225 151 G HA2 -0.170 3.825 3.960 0.058 0.000 0.264 151 G HA3 -0.170 3.825 3.960 0.058 0.000 0.264 151 G C 0.915 175.926 174.900 0.185 0.000 1.060 151 G CA 0.163 45.358 45.100 0.159 0.000 0.833 151 G HN 1.082 nan 8.290 nan 0.000 0.498 152 A N 0.077 123.048 122.820 0.252 0.000 1.877 152 A HA 0.292 4.647 4.320 0.058 0.000 0.216 152 A C 2.904 180.820 177.584 0.554 0.000 1.186 152 A CA 2.704 54.903 52.037 0.270 0.000 0.620 152 A CB -0.933 18.164 19.000 0.162 0.000 0.822 152 A HN 1.955 nan 8.150 nan 0.000 0.443 153 A N -0.317 122.969 122.820 0.776 0.000 1.958 153 A HA -0.229 4.126 4.320 0.058 0.000 0.221 153 A C 1.851 179.573 177.584 0.230 0.000 1.178 153 A CA 2.261 54.554 52.037 0.426 0.000 0.642 153 A CB -0.539 18.496 19.000 0.059 0.000 0.816 153 A HN 0.520 nan 8.150 nan 0.000 0.453 154 E N -1.136 119.181 120.200 0.194 0.000 2.077 154 E HA -0.140 4.245 4.350 0.058 0.000 0.193 154 E C 1.803 178.467 176.600 0.107 0.000 0.989 154 E CA 1.443 57.912 56.400 0.115 0.000 0.800 154 E CB -0.538 29.220 29.700 0.096 0.000 0.746 154 E HN 0.873 nan 8.360 nan 0.000 0.452 155 H N -0.443 118.620 119.070 -0.013 0.000 2.251 155 H HA -0.210 4.379 4.556 0.054 0.000 0.294 155 H C 1.592 176.852 175.328 -0.114 0.000 1.078 155 H CA 2.100 58.062 56.048 -0.142 0.000 1.246 155 H CB -0.585 28.972 29.762 -0.343 0.000 1.358 155 H HN 0.208 nan 8.280 nan 0.000 0.488 156 Y N 0.861 121.166 120.300 0.010 0.000 2.207 156 Y HA -0.198 4.388 4.550 0.061 0.000 0.287 156 Y C 2.849 178.763 175.900 0.024 0.000 1.156 156 Y CA 1.687 59.778 58.100 -0.015 0.000 1.182 156 Y CB -0.433 38.095 38.460 0.114 0.000 0.979 156 Y HN 0.273 nan 8.280 nan 0.000 0.521 157 K N 0.343 120.828 120.400 0.141 0.000 2.032 157 K HA -0.226 4.129 4.320 0.058 0.000 0.209 157 K C 2.343 178.963 176.600 0.032 0.000 1.048 157 K CA 1.286 57.611 56.287 0.063 0.000 0.927 157 K CB -0.349 32.168 32.500 0.029 0.000 0.712 157 K HN 0.271 nan 8.250 nan 0.000 0.441 158 A N 0.616 123.442 122.820 0.011 0.000 1.883 158 A HA -0.230 4.125 4.320 0.058 0.000 0.217 158 A C 2.102 179.680 177.584 -0.010 0.000 1.186 158 A CA 1.734 53.766 52.037 -0.009 0.000 0.624 158 A CB -1.049 17.940 19.000 -0.018 0.000 0.822 158 A HN 0.622 nan 8.150 nan 0.000 0.444 159 Y N 0.589 120.818 120.300 -0.120 0.000 2.097 159 Y HA -0.197 4.379 4.550 0.043 0.000 0.282 159 Y C 1.961 177.856 175.900 -0.008 0.000 1.152 159 Y CA 2.025 60.074 58.100 -0.086 0.000 1.136 159 Y CB -0.483 37.891 38.460 -0.142 0.000 0.975 159 Y HN 0.204 nan 8.280 nan 0.000 0.498 160 L N 0.144 121.334 121.223 -0.056 0.000 2.079 160 L HA -0.227 4.148 4.340 0.058 0.000 0.210 160 L C 2.246 179.029 176.870 -0.146 0.000 1.081 160 L CA 1.953 56.730 54.840 -0.104 0.000 0.752 160 L CB -0.491 41.615 42.059 0.077 0.000 0.896 160 L HN 0.335 nan 8.230 nan 0.000 0.433 161 E N -0.839 119.299 120.200 -0.103 0.000 2.318 161 E HA 0.002 4.387 4.350 0.058 0.000 0.193 161 E C 1.778 178.312 176.600 -0.109 0.000 0.998 161 E CA 0.538 56.886 56.400 -0.086 0.000 0.859 161 E CB 0.182 29.853 29.700 -0.047 0.000 0.812 161 E HN 0.532 nan 8.360 nan 0.000 0.492 162 G N 0.964 109.685 108.800 -0.132 0.000 2.529 162 G HA2 -0.072 3.923 3.960 0.058 0.000 0.220 162 G HA3 -0.072 3.923 3.960 0.058 0.000 0.220 162 G C 1.049 175.863 174.900 -0.143 0.000 1.976 162 G CA -0.129 44.905 45.100 -0.111 0.000 0.789 162 G HN -0.002 nan 8.290 nan 0.000 0.695 163 E N -0.495 119.637 120.200 -0.113 0.000 2.095 163 E HA -0.302 4.083 4.350 0.058 0.000 0.212 163 E C 2.472 179.020 176.600 -0.087 0.000 1.044 163 E CA 1.645 58.047 56.400 0.004 0.000 0.857 163 E CB -0.429 29.301 29.700 0.050 0.000 0.764 163 E HN 0.333 nan 8.360 nan 0.000 0.462 164 c N 0.282 118.554 118.600 -0.547 0.000 2.393 164 c HA -0.179 4.426 4.570 0.058 0.000 0.276 164 c C 2.776 176.785 174.090 -0.136 0.000 1.215 164 c CA 1.232 57.350 56.329 -0.352 0.000 1.743 164 c CB -0.900 41.328 42.510 -0.471 0.000 2.044 164 c HN 0.264 nan 8.230 nan 0.000 0.464 165 V N 1.054 120.839 119.914 -0.216 0.000 2.270 165 V HA -0.144 4.011 4.120 0.058 0.000 0.245 165 V C 2.638 178.457 176.094 -0.457 0.000 1.043 165 V CA 2.217 64.326 62.300 -0.318 0.000 1.014 165 V CB -0.800 30.842 31.823 -0.301 0.000 0.645 165 V HN 0.506 nan 8.190 nan 0.000 0.447 166 E N -0.634 119.380 120.200 -0.310 0.000 2.065 166 E HA -0.273 4.112 4.350 0.058 0.000 0.201 166 E C 1.940 178.323 176.600 -0.361 0.000 1.016 166 E CA 1.994 58.205 56.400 -0.315 0.000 0.818 166 E CB -0.476 29.081 29.700 -0.238 0.000 0.749 166 E HN 0.794 nan 8.360 nan 0.000 0.453 167 W N 0.547 121.686 121.300 -0.267 0.000 2.436 167 W HA -0.041 4.611 4.660 -0.014 0.000 0.284 167 W C 2.216 178.416 176.519 -0.533 0.000 1.225 167 W CA 0.248 57.335 57.345 -0.430 0.000 1.271 167 W CB -0.524 28.730 29.460 -0.344 0.000 1.114 167 W HN 0.107 nan 8.180 nan 0.000 0.559 168 L N -0.330 120.857 121.223 -0.059 0.000 2.131 168 L HA -0.168 4.207 4.340 0.058 0.000 0.210 168 L C 2.142 178.934 176.870 -0.129 0.000 1.092 168 L CA 2.098 56.930 54.840 -0.015 0.000 0.759 168 L CB -1.107 40.933 42.059 -0.031 0.000 0.903 168 L HN 0.146 nan 8.230 nan 0.000 0.435 169 H N -0.971 117.948 119.070 -0.252 0.000 2.321 169 H HA -0.158 4.433 4.556 0.059 0.000 0.300 169 H C 2.321 177.548 175.328 -0.168 0.000 1.087 169 H CA 1.189 57.094 56.048 -0.238 0.000 1.319 169 H CB 0.118 29.862 29.762 -0.030 0.000 1.379 169 H HN 0.301 nan 8.280 nan 0.000 0.501 170 R N 0.497 120.926 120.500 -0.119 0.000 2.091 170 R HA -0.189 4.185 4.340 0.058 0.000 0.238 170 R C 1.737 178.014 176.300 -0.039 0.000 1.136 170 R CA 1.662 57.660 56.100 -0.170 0.000 0.959 170 R CB -0.211 29.832 30.300 -0.428 0.000 0.856 170 R HN 0.299 nan 8.270 nan 0.000 0.437 171 Y N 0.866 121.198 120.300 0.055 0.000 2.200 171 Y HA -0.130 4.451 4.550 0.052 0.000 0.290 171 Y C 2.211 177.898 175.900 -0.354 0.000 1.137 171 Y CA 0.760 58.857 58.100 -0.005 0.000 1.163 171 Y CB -0.674 37.828 38.460 0.069 0.000 0.988 171 Y HN 0.042 nan 8.280 nan 0.000 0.518 172 L N -0.113 120.991 121.223 -0.199 0.000 2.127 172 L HA -0.276 4.099 4.340 0.058 0.000 0.211 172 L C 2.272 179.022 176.870 -0.201 0.000 1.089 172 L CA 1.568 56.188 54.840 -0.367 0.000 0.757 172 L CB -0.402 41.248 42.059 -0.683 0.000 0.899 172 L HN 0.256 nan 8.230 nan 0.000 0.434 173 K N -0.259 120.109 120.400 -0.054 0.000 2.007 173 K HA -0.084 4.271 4.320 0.058 0.000 0.206 173 K C 1.630 178.197 176.600 -0.054 0.000 1.047 173 K CA 1.180 57.473 56.287 0.010 0.000 0.937 173 K CB -0.253 32.275 32.500 0.046 0.000 0.718 173 K HN 0.264 nan 8.250 nan 0.000 0.438 174 N N 0.424 119.101 118.700 -0.039 0.000 2.635 174 N HA -0.074 4.701 4.740 0.058 0.000 0.191 174 N C 0.962 176.385 175.510 -0.144 0.000 1.155 174 N CA 0.885 53.946 53.050 0.019 0.000 0.927 174 N CB 0.105 38.729 38.487 0.230 0.000 0.976 174 N HN 0.326 nan 8.380 nan 0.000 0.448 175 G N -0.787 107.746 108.800 -0.444 0.000 4.238 175 G HA2 0.042 4.037 3.960 0.058 0.000 0.292 175 G HA3 0.042 4.037 3.960 0.058 0.000 0.292 175 G C 0.825 175.490 174.900 -0.391 0.000 1.036 175 G CA -0.384 44.293 45.100 -0.706 0.000 0.812 175 G HN 0.070 nan 8.290 nan 0.000 0.489 176 N N 1.188 119.772 118.700 -0.193 0.000 2.289 176 N HA -0.092 4.683 4.740 0.058 0.000 0.184 176 N C 2.382 177.860 175.510 -0.053 0.000 1.016 176 N CA 1.091 54.087 53.050 -0.090 0.000 0.872 176 N CB 0.257 38.726 38.487 -0.029 0.000 0.973 176 N HN 0.405 nan 8.380 nan 0.000 0.433 177 A N 0.238 123.027 122.820 -0.050 0.000 1.872 177 A HA -0.048 4.307 4.320 0.058 0.000 0.214 177 A C 2.388 179.972 177.584 -0.000 0.000 1.187 177 A CA 1.564 53.597 52.037 -0.007 0.000 0.614 177 A CB -0.800 18.210 19.000 0.018 0.000 0.826 177 A HN 0.216 nan 8.150 nan 0.000 0.442 178 T N 0.010 114.550 114.554 -0.022 0.000 2.732 178 T HA 0.142 4.527 4.350 0.058 0.000 0.261 178 T C 0.618 175.319 174.700 0.001 0.000 1.040 178 T CA 0.700 62.815 62.100 0.025 0.000 1.145 178 T CB -0.267 68.687 68.868 0.142 0.000 0.866 178 T HN 0.215 nan 8.240 nan 0.000 0.427 179 L N 2.161 123.333 121.223 -0.086 0.000 2.264 179 L HA 0.515 4.890 4.340 0.058 0.000 0.287 179 L C -0.044 176.837 176.870 0.019 0.000 1.039 179 L CA -0.166 54.662 54.840 -0.020 0.000 0.829 179 L CB 1.532 43.539 42.059 -0.086 0.000 1.211 179 L HN 0.144 nan 8.230 nan 0.000 0.427 180 L N 3.005 124.283 121.223 0.091 0.000 5.773 180 L HA 0.060 4.435 4.340 0.058 0.000 0.594 180 L C 0.204 177.151 176.870 0.127 0.000 0.567 180 L CA 0.204 55.111 54.840 0.112 0.000 2.513 180 L CB -0.138 41.966 42.059 0.075 0.000 1.856 180 L HN 0.628 nan 8.230 nan 0.000 0.551 181 R N 0.314 120.902 120.500 0.148 0.000 2.528 181 R HA 0.779 5.154 4.340 0.058 0.000 0.271 181 R C -0.690 175.774 176.300 0.273 0.000 1.056 181 R CA 0.381 56.584 56.100 0.171 0.000 1.117 181 R CB 0.991 31.370 30.300 0.132 0.000 1.085 181 R HN 0.236 nan 8.270 nan 0.000 0.530 182 T N -1.036 113.673 114.554 0.258 0.000 3.422 182 T HA 0.162 4.546 4.350 0.058 0.000 0.327 182 T C -1.482 173.376 174.700 0.263 0.000 0.840 182 T CA -1.025 61.261 62.100 0.310 0.000 1.126 182 T CB 0.515 69.514 68.868 0.218 0.000 1.008 182 T HN 0.624 nan 8.240 nan 0.000 0.485 183 D N 2.600 123.185 120.400 0.308 0.000 2.358 183 D HA 0.383 5.058 4.640 0.058 0.000 0.258 183 D C 0.343 176.716 176.300 0.120 0.000 1.223 183 D CA 0.309 54.428 54.000 0.199 0.000 0.886 183 D CB 0.795 41.716 40.800 0.202 0.000 1.120 183 D HN 0.474 nan 8.370 nan 0.000 0.482 184 S N 3.718 119.443 115.700 0.041 0.000 2.579 184 S HA 0.193 4.698 4.470 0.058 0.000 0.275 184 S C -2.063 172.498 174.600 -0.064 0.000 1.345 184 S CA -1.060 57.087 58.200 -0.088 0.000 1.031 184 S CB 0.481 63.668 63.200 -0.021 0.000 0.892 184 S HN 0.416 nan 8.310 nan 0.000 0.529 185 P HA 0.225 nan 4.420 nan 0.000 0.280 185 P C -1.200 176.140 177.300 0.068 0.000 1.244 185 P CA -0.413 62.717 63.100 0.050 0.000 0.784 185 P CB 0.499 32.135 31.700 -0.107 0.000 0.913 186 K N 2.173 122.656 120.400 0.138 0.000 2.263 186 K HA 0.618 4.973 4.320 0.058 0.000 0.272 186 K C -0.179 176.525 176.600 0.172 0.000 1.033 186 K CA -0.558 55.798 56.287 0.116 0.000 0.884 186 K CB 1.548 34.111 32.500 0.106 0.000 1.107 186 K HN 0.488 nan 8.250 nan 0.000 0.460 187 A N 3.535 126.431 122.820 0.127 0.000 2.355 187 A HA 0.602 4.957 4.320 0.058 0.000 0.324 187 A C -0.862 176.821 177.584 0.165 0.000 1.117 187 A CA -0.672 51.447 52.037 0.136 0.000 0.785 187 A CB 0.782 19.803 19.000 0.035 0.000 1.254 187 A HN 0.912 nan 8.150 nan 0.000 0.453 188 H N -1.094 118.033 119.070 0.096 0.000 2.966 188 H HA 0.784 5.375 4.556 0.058 0.000 0.330 188 H C -1.956 173.441 175.328 0.115 0.000 1.292 188 H CA -1.029 55.046 56.048 0.044 0.000 1.127 188 H CB 0.981 30.733 29.762 -0.016 0.000 1.863 188 H HN 0.469 nan 8.280 nan 0.000 0.543 189 V N 1.265 121.247 119.914 0.114 0.000 2.680 189 V HA 0.457 4.612 4.120 0.058 0.000 0.309 189 V C 0.101 176.258 176.094 0.105 0.000 1.052 189 V CA -0.480 61.893 62.300 0.122 0.000 0.908 189 V CB 1.775 33.697 31.823 0.165 0.000 1.001 189 V HN 1.061 nan 8.190 nan 0.000 0.431 190 T N -0.321 114.295 114.554 0.103 0.000 2.863 190 T HA 0.568 4.953 4.350 0.058 0.000 0.285 190 T C -0.797 173.849 174.700 -0.089 0.000 1.009 190 T CA -0.588 61.515 62.100 0.004 0.000 0.989 190 T CB 1.356 70.215 68.868 -0.015 0.000 1.004 190 T HN 0.784 nan 8.240 nan 0.000 0.455 191 H N 1.165 120.214 119.070 -0.034 0.000 2.504 191 H HA 0.379 4.970 4.556 0.058 0.000 0.322 191 H C -0.667 174.736 175.328 0.125 0.000 1.055 191 H CA -0.798 55.289 56.048 0.066 0.000 1.231 191 H CB 0.528 30.489 29.762 0.331 0.000 1.417 191 H HN 0.760 nan 8.280 nan 0.000 0.472 192 H N 6.369 125.629 119.070 0.316 0.000 2.708 192 H HA 0.205 4.796 4.556 0.058 0.000 0.320 192 H C -2.444 172.942 175.328 0.096 0.000 0.991 192 H CA -2.406 53.717 56.048 0.125 0.000 1.243 192 H CB 1.525 31.324 29.762 0.061 0.000 1.446 192 H HN 0.564 nan 8.280 nan 0.000 0.502 193 P HA 0.077 nan 4.420 nan 0.000 0.276 193 P C -0.468 176.857 177.300 0.042 0.000 1.230 193 P CA -0.154 62.971 63.100 0.042 0.000 0.776 193 P CB 2.031 33.709 31.700 -0.038 0.000 0.888 194 R N 0.908 121.429 120.500 0.033 0.000 2.956 194 R HA 0.396 4.771 4.340 0.058 0.000 0.106 194 R C 0.357 176.662 176.300 0.008 0.000 0.710 194 R CA -0.660 55.451 56.100 0.019 0.000 0.468 194 R CB -0.789 29.524 30.300 0.021 0.000 0.593 194 R HN 0.218 nan 8.270 nan 0.000 0.339 195 S N 1.618 117.320 115.700 0.005 0.000 3.007 195 S HA 0.014 4.519 4.470 0.058 0.000 0.312 195 S C -0.487 174.113 174.600 -0.000 0.000 1.068 195 S CA -0.000 58.201 58.200 0.001 0.000 1.597 195 S CB -1.151 62.049 63.200 -0.001 0.000 1.495 195 S HN 0.361 nan 8.310 nan 0.000 0.612 196 K N 2.870 123.270 120.400 -0.000 0.000 2.382 196 K HA -0.117 4.238 4.320 0.058 0.000 0.244 196 K C 1.308 177.907 176.600 -0.001 0.000 1.068 196 K CA 1.231 57.517 56.287 -0.002 0.000 1.150 196 K CB -0.752 31.746 32.500 -0.003 0.000 0.726 196 K HN 0.949 nan 8.250 nan 0.000 0.486 197 G N 1.991 110.791 108.800 0.000 0.000 2.159 197 G HA2 -0.246 3.749 3.960 0.058 0.000 0.227 197 G HA3 -0.246 3.749 3.960 0.058 0.000 0.227 197 G C -0.416 174.483 174.900 -0.002 0.000 0.986 197 G CA 0.007 45.107 45.100 -0.000 0.000 0.651 197 G HN 0.567 nan 8.290 nan 0.000 0.523 198 E N -0.351 119.849 120.200 -0.001 0.000 2.287 198 E HA 0.488 4.873 4.350 0.058 0.000 0.274 198 E C -0.189 176.413 176.600 0.003 0.000 0.896 198 E CA -0.394 55.998 56.400 -0.013 0.000 0.788 198 E CB 2.825 32.513 29.700 -0.021 0.000 1.244 198 E HN 0.768 nan 8.360 nan 0.000 0.408 199 V N -0.456 119.460 119.914 0.003 0.000 3.103 199 V HA 0.742 4.897 4.120 0.058 0.000 0.318 199 V C -0.160 175.912 176.094 -0.037 0.000 1.114 199 V CA -0.553 61.787 62.300 0.067 0.000 1.020 199 V CB 2.019 34.028 31.823 0.310 0.000 1.085 199 V HN 0.530 nan 8.190 nan 0.000 0.446 200 T N 2.935 117.498 114.554 0.014 0.000 2.792 200 T HA 0.667 5.052 4.350 0.058 0.000 0.280 200 T C -0.510 174.084 174.700 -0.177 0.000 0.990 200 T CA -0.207 61.835 62.100 -0.098 0.000 0.960 200 T CB 0.975 69.837 68.868 -0.010 0.000 0.939 200 T HN 0.625 nan 8.240 nan 0.000 0.439 201 L N 3.417 124.426 121.223 -0.356 0.000 2.287 201 L HA 0.607 4.982 4.340 0.058 0.000 0.287 201 L C 0.207 176.949 176.870 -0.214 0.000 1.022 201 L CA -0.836 53.790 54.840 -0.356 0.000 0.814 201 L CB 1.295 42.971 42.059 -0.639 0.000 1.217 201 L HN 0.380 nan 8.230 nan 0.000 0.420 202 R N 2.705 123.161 120.500 -0.072 0.000 2.310 202 R HA 0.369 4.744 4.340 0.058 0.000 0.324 202 R C -1.081 175.362 176.300 0.238 0.000 0.955 202 R CA -0.246 55.849 56.100 -0.009 0.000 0.830 202 R CB 1.234 31.376 30.300 -0.264 0.000 1.154 202 R HN 0.667 nan 8.270 nan 0.000 0.458 203 c N 7.052 125.867 118.600 0.359 0.000 2.265 203 c HA 0.531 5.135 4.570 0.058 0.000 0.332 203 c C -0.946 173.180 174.090 0.060 0.000 1.248 203 c CA -0.652 55.783 56.329 0.177 0.000 1.727 203 c CB -0.893 41.555 42.510 -0.103 0.000 2.348 203 c HN 0.866 nan 8.230 nan 0.000 0.519 204 W N 4.280 125.494 121.300 -0.144 0.000 2.496 204 W HA 0.607 5.302 4.660 0.058 0.000 0.327 204 W C 0.038 176.540 176.519 -0.029 0.000 1.086 204 W CA -0.407 56.881 57.345 -0.094 0.000 1.222 204 W CB 1.267 30.483 29.460 -0.405 0.000 1.304 204 W HN 0.873 nan 8.180 nan 0.000 0.547 205 A N 4.436 127.479 122.820 0.372 0.000 2.319 205 A HA 0.881 5.236 4.320 0.058 0.000 0.310 205 A C -1.347 176.569 177.584 0.554 0.000 1.152 205 A CA -0.562 51.703 52.037 0.380 0.000 0.783 205 A CB 0.533 19.701 19.000 0.280 0.000 1.184 205 A HN 0.687 nan 8.150 nan 0.000 0.474 206 L N 1.114 122.610 121.223 0.454 0.000 2.327 206 L HA 0.731 5.106 4.340 0.058 0.000 0.258 206 L C 1.256 178.253 176.870 0.212 0.000 1.024 206 L CA -0.383 54.648 54.840 0.318 0.000 0.825 206 L CB 1.981 44.209 42.059 0.282 0.000 1.386 206 L HN 1.186 nan 8.230 nan 0.000 0.417 207 G N 1.203 110.024 108.800 0.035 0.000 2.296 207 G HA2 -0.313 3.682 3.960 0.058 0.000 0.282 207 G HA3 -0.313 3.682 3.960 0.058 0.000 0.282 207 G C -0.194 174.751 174.900 0.076 0.000 1.014 207 G CA 0.877 45.982 45.100 0.008 0.000 0.812 207 G HN 0.515 nan 8.290 nan 0.000 0.508 208 F N -1.642 118.398 119.950 0.151 0.000 2.408 208 F HA 0.865 5.427 4.527 0.058 0.000 0.325 208 F C -0.178 175.857 175.800 0.392 0.000 1.082 208 F CA -2.852 55.219 58.000 0.118 0.000 1.032 208 F CB 1.049 39.992 39.000 -0.096 0.000 1.259 208 F HN 0.198 nan 8.300 nan 0.000 0.503 209 Y N 1.238 121.854 120.300 0.527 0.000 2.474 209 Y HA 0.473 5.058 4.550 0.057 0.000 0.326 209 Y C -3.076 173.114 175.900 0.484 0.000 1.160 209 Y CA -2.498 55.913 58.100 0.519 0.000 1.056 209 Y CB 2.010 40.672 38.460 0.336 0.000 1.330 209 Y HN 0.443 nan 8.280 nan 0.000 0.447 210 P HA 0.225 nan 4.420 nan 0.000 0.275 210 P C -0.133 177.068 177.300 -0.164 0.000 1.270 210 P CA 0.858 63.440 63.100 -0.864 0.000 0.791 210 P CB 0.722 32.005 31.700 -0.695 0.000 1.089 211 A N -0.503 122.009 122.820 -0.514 0.000 2.067 211 A HA -0.096 4.259 4.320 0.058 0.000 0.219 211 A C 0.611 178.110 177.584 -0.141 0.000 1.158 211 A CA 1.152 52.839 52.037 -0.584 0.000 0.661 211 A CB -1.163 16.974 19.000 -1.439 0.000 0.801 211 A HN 0.491 nan 8.150 nan 0.000 0.452 212 D N -0.478 119.773 120.400 -0.249 0.000 2.488 212 D HA 0.377 5.052 4.640 0.058 0.000 0.238 212 D C -0.339 175.784 176.300 -0.294 0.000 1.138 212 D CA 0.946 54.797 54.000 -0.248 0.000 0.873 212 D CB 1.082 41.715 40.800 -0.279 0.000 1.183 212 D HN 0.387 nan 8.370 nan 0.000 0.458 213 I N -0.043 120.390 120.570 -0.229 0.000 2.768 213 I HA 0.079 4.284 4.170 0.058 0.000 0.298 213 I C -1.586 174.449 176.117 -0.138 0.000 1.672 213 I CA -0.258 60.900 61.300 -0.238 0.000 0.962 213 I CB 2.267 39.995 38.000 -0.453 0.000 1.409 213 I HN 0.226 nan 8.210 nan 0.000 0.549 214 T N 5.771 120.285 114.554 -0.067 0.000 2.952 214 T HA 0.693 5.078 4.350 0.058 0.000 0.305 214 T C -1.335 173.409 174.700 0.073 0.000 1.064 214 T CA -0.456 61.638 62.100 -0.009 0.000 1.008 214 T CB 1.782 70.624 68.868 -0.043 0.000 1.078 214 T HN 0.248 nan 8.240 nan 0.000 0.459 215 L N 3.014 124.256 121.223 0.032 0.000 2.386 215 L HA 0.831 5.206 4.340 0.058 0.000 0.271 215 L C 0.314 177.203 176.870 0.032 0.000 0.993 215 L CA -0.396 54.449 54.840 0.007 0.000 0.819 215 L CB 2.207 44.244 42.059 -0.036 0.000 1.294 215 L HN 0.926 nan 8.230 nan 0.000 0.414 216 T N -2.292 112.259 114.554 -0.005 0.000 2.900 216 T HA 0.640 5.025 4.350 0.058 0.000 0.303 216 T C -1.536 173.133 174.700 -0.052 0.000 1.142 216 T CA -0.681 61.452 62.100 0.055 0.000 1.007 216 T CB 1.065 70.017 68.868 0.140 0.000 1.156 216 T HN 0.353 nan 8.240 nan 0.000 0.490 217 W N 1.398 122.757 121.300 0.099 0.000 2.471 217 W HA 0.552 5.247 4.660 0.058 0.000 0.318 217 W C -0.060 176.531 176.519 0.120 0.000 1.034 217 W CA -0.565 56.850 57.345 0.116 0.000 1.224 217 W CB 1.971 31.508 29.460 0.128 0.000 1.335 217 W HN 0.674 nan 8.180 nan 0.000 0.452 218 Q N 2.817 122.828 119.800 0.352 0.000 2.274 218 Q HA 0.486 4.861 4.340 0.058 0.000 0.260 218 Q C -1.066 175.032 176.000 0.163 0.000 0.974 218 Q CA -1.325 54.603 55.803 0.209 0.000 0.876 218 Q CB 2.441 31.248 28.738 0.114 0.000 1.297 218 Q HN 0.289 nan 8.270 nan 0.000 0.446 219 L N 4.276 125.517 121.223 0.030 0.000 2.287 219 L HA 0.226 4.601 4.340 0.058 0.000 0.280 219 L C -0.543 176.235 176.870 -0.154 0.000 1.055 219 L CA -0.167 54.546 54.840 -0.212 0.000 0.863 219 L CB -0.350 41.584 42.059 -0.209 0.000 1.245 219 L HN 0.771 nan 8.230 nan 0.000 0.432 220 N N 2.766 121.380 118.700 -0.144 0.000 2.693 220 N HA -0.154 4.621 4.740 0.058 0.000 0.250 220 N C 0.375 175.861 175.510 -0.040 0.000 1.033 220 N CA 1.369 54.370 53.050 -0.080 0.000 0.747 220 N CB -1.323 37.104 38.487 -0.100 0.000 0.964 220 N HN 0.980 nan 8.380 nan 0.000 0.540 221 G N -1.072 107.718 108.800 -0.017 0.000 2.070 221 G HA2 0.053 4.048 3.960 0.058 0.000 0.076 221 G HA3 0.053 4.048 3.960 0.058 0.000 0.076 221 G C -1.152 173.759 174.900 0.018 0.000 0.735 221 G CA -0.062 45.038 45.100 -0.000 0.000 1.158 221 G HN 0.666 nan 8.290 nan 0.000 0.393 222 E N 2.487 122.698 120.200 0.018 0.000 2.374 222 E HA 0.367 4.752 4.350 0.058 0.000 0.260 222 E C 0.075 176.708 176.600 0.056 0.000 1.101 222 E CA -0.175 56.244 56.400 0.033 0.000 0.907 222 E CB 0.752 30.467 29.700 0.025 0.000 1.014 222 E HN 0.644 nan 8.360 nan 0.000 0.427 223 E N -0.174 120.066 120.200 0.067 0.000 2.563 223 E HA 0.154 4.539 4.350 0.058 0.000 0.260 223 E C -0.374 176.293 176.600 0.111 0.000 1.391 223 E CA -0.330 56.130 56.400 0.100 0.000 1.079 223 E CB 0.260 30.011 29.700 0.085 0.000 0.984 223 E HN 0.235 nan 8.360 nan 0.000 0.563 224 L N 0.728 122.041 121.223 0.150 0.000 2.534 224 L HA 0.159 4.534 4.340 0.058 0.000 0.259 224 L C -0.156 176.796 176.870 0.136 0.000 1.108 224 L CA 0.139 55.068 54.840 0.149 0.000 0.905 224 L CB 1.215 43.401 42.059 0.211 0.000 1.138 224 L HN 0.371 nan 8.230 nan 0.000 0.475 225 T N 1.057 115.667 114.554 0.092 0.000 3.317 225 T HA 0.029 4.414 4.350 0.058 0.000 0.250 225 T C 0.764 175.503 174.700 0.064 0.000 1.106 225 T CA 0.182 62.327 62.100 0.075 0.000 0.986 225 T CB -0.401 68.496 68.868 0.049 0.000 1.010 225 T HN 0.436 nan 8.240 nan 0.000 0.560 226 Q N 2.545 122.388 119.800 0.072 0.000 2.465 226 Q HA -0.037 4.338 4.340 0.058 0.000 0.237 226 Q C -0.142 175.884 176.000 0.043 0.000 1.288 226 Q CA 0.350 56.186 55.803 0.055 0.000 0.888 226 Q CB -0.863 27.913 28.738 0.064 0.000 1.570 226 Q HN 0.404 nan 8.270 nan 0.000 0.532 227 D N 2.451 122.873 120.400 0.037 0.000 2.755 227 D HA -0.248 4.427 4.640 0.058 0.000 0.228 227 D C 0.031 176.355 176.300 0.039 0.000 1.172 227 D CA 0.656 54.675 54.000 0.033 0.000 0.630 227 D CB -0.488 40.325 40.800 0.022 0.000 1.040 227 D HN 0.624 nan 8.370 nan 0.000 0.418 228 M N 0.811 120.447 119.600 0.060 0.000 2.246 228 M HA 0.027 4.542 4.480 0.058 0.000 0.350 228 M C 0.202 176.561 176.300 0.099 0.000 1.406 228 M CA 0.349 55.702 55.300 0.087 0.000 1.089 228 M CB 0.583 33.275 32.600 0.152 0.000 1.782 228 M HN 0.132 nan 8.290 nan 0.000 0.457 229 E N 4.816 125.094 120.200 0.129 0.000 2.266 229 E HA 0.534 4.919 4.350 0.058 0.000 0.277 229 E C -1.365 175.353 176.600 0.195 0.000 1.018 229 E CA -0.728 55.768 56.400 0.160 0.000 0.840 229 E CB 0.930 30.764 29.700 0.224 0.000 1.082 229 E HN 0.621 nan 8.360 nan 0.000 0.395 230 L N 1.275 122.472 121.223 -0.044 0.000 2.656 230 L HA 0.702 5.077 4.340 0.058 0.000 0.252 230 L C -1.015 175.449 176.870 -0.677 0.000 1.129 230 L CA -1.090 53.526 54.840 -0.373 0.000 0.962 230 L CB 0.468 42.424 42.059 -0.172 0.000 1.565 230 L HN 0.270 nan 8.230 nan 0.000 0.389 231 V N -3.518 115.922 119.914 -0.789 0.000 3.049 231 V HA 0.642 4.797 4.120 0.058 0.000 0.309 231 V C -0.361 175.525 176.094 -0.347 0.000 1.148 231 V CA -0.582 61.348 62.300 -0.617 0.000 0.990 231 V CB 1.688 32.984 31.823 -0.879 0.000 1.039 231 V HN 1.062 nan 8.190 nan 0.000 0.430 232 E N 1.353 121.430 120.200 -0.204 0.000 2.415 232 E HA 0.159 4.543 4.350 0.058 0.000 0.262 232 E C -0.183 176.374 176.600 -0.070 0.000 1.038 232 E CA -0.116 56.221 56.400 -0.107 0.000 0.921 232 E CB 0.803 30.469 29.700 -0.057 0.000 0.950 232 E HN 0.885 nan 8.360 nan 0.000 0.438 233 T N 4.508 119.060 114.554 -0.003 0.000 2.902 233 T HA 0.105 4.490 4.350 0.058 0.000 0.301 233 T C -0.255 174.538 174.700 0.153 0.000 1.012 233 T CA 0.122 62.286 62.100 0.108 0.000 1.151 233 T CB 0.152 69.107 68.868 0.144 0.000 0.946 233 T HN 0.369 nan 8.240 nan 0.000 0.542 234 R N 3.557 124.179 120.500 0.204 0.000 2.807 234 R HA 0.622 4.997 4.340 0.058 0.000 0.276 234 R C -3.027 173.410 176.300 0.229 0.000 0.979 234 R CA -2.419 53.805 56.100 0.207 0.000 0.928 234 R CB 0.541 30.905 30.300 0.107 0.000 1.191 234 R HN 0.277 nan 8.270 nan 0.000 0.471 235 P HA 0.082 nan 4.420 nan 0.000 0.280 235 P C -0.333 176.854 177.300 -0.189 0.000 1.244 235 P CA -0.328 62.600 63.100 -0.285 0.000 0.784 235 P CB 1.713 33.262 31.700 -0.252 0.000 0.913 236 A N 3.067 125.729 122.820 -0.263 0.000 2.119 236 A HA 0.273 4.628 4.320 0.058 0.000 0.216 236 A C 1.673 179.185 177.584 -0.121 0.000 1.152 236 A CA 1.280 53.238 52.037 -0.131 0.000 0.708 236 A CB -1.269 17.655 19.000 -0.126 0.000 0.805 236 A HN 0.709 nan 8.150 nan 0.000 0.460 237 G N 0.021 108.713 108.800 -0.180 0.000 2.176 237 G HA2 -0.272 3.723 3.960 0.058 0.000 0.232 237 G HA3 -0.272 3.723 3.960 0.058 0.000 0.232 237 G C 0.335 175.157 174.900 -0.129 0.000 0.986 237 G CA 0.812 45.835 45.100 -0.129 0.000 0.643 237 G HN 0.849 nan 8.290 nan 0.000 0.522 238 D N -0.378 119.929 120.400 -0.155 0.000 2.402 238 D HA 0.446 5.121 4.640 0.058 0.000 0.216 238 D C 1.683 177.886 176.300 -0.162 0.000 1.128 238 D CA 0.608 54.532 54.000 -0.128 0.000 0.833 238 D CB -0.256 40.485 40.800 -0.098 0.000 0.971 238 D HN 1.544 nan 8.370 nan 0.000 0.503 239 G N 0.000 108.658 108.800 -0.236 0.000 2.232 239 G HA2 -0.245 3.750 3.960 0.058 0.000 0.226 239 G HA3 -0.245 3.750 3.960 0.058 0.000 0.226 239 G C 0.509 175.212 174.900 -0.329 0.000 0.996 239 G CA 0.351 45.290 45.100 -0.267 0.000 0.626 239 G HN 0.835 nan 8.290 nan 0.000 0.509 240 T N -1.280 113.071 114.554 -0.338 0.000 2.937 240 T HA 0.806 5.191 4.350 0.058 0.000 0.283 240 T C -0.231 174.084 174.700 -0.642 0.000 1.012 240 T CA -0.764 61.173 62.100 -0.271 0.000 0.997 240 T CB 2.132 70.920 68.868 -0.134 0.000 1.136 240 T HN 0.423 nan 8.240 nan 0.000 0.551 241 F N -0.044 119.627 119.950 -0.465 0.000 2.598 241 F HA 0.612 5.173 4.527 0.057 0.000 0.327 241 F C 0.483 175.740 175.800 -0.905 0.000 1.057 241 F CA -0.928 56.716 58.000 -0.592 0.000 0.957 241 F CB 2.256 40.975 39.000 -0.468 0.000 1.278 241 F HN 0.621 nan 8.300 nan 0.000 0.484 242 Q N 0.870 120.586 119.800 -0.141 0.000 2.458 242 Q HA 0.746 5.120 4.340 0.058 0.000 0.282 242 Q C -1.409 174.774 176.000 0.306 0.000 1.106 242 Q CA -1.389 54.483 55.803 0.116 0.000 0.814 242 Q CB 3.649 32.525 28.738 0.231 0.000 1.425 242 Q HN 0.565 nan 8.270 nan 0.000 0.437 243 K N 0.813 121.429 120.400 0.359 0.000 2.675 243 K HA 0.372 4.727 4.320 0.058 0.000 0.280 243 K C -2.175 174.481 176.600 0.093 0.000 0.993 243 K CA -0.579 55.792 56.287 0.141 0.000 0.863 243 K CB 1.668 34.300 32.500 0.220 0.000 1.438 243 K HN 0.817 nan 8.250 nan 0.000 0.389 244 W N 1.125 122.316 121.300 -0.183 0.000 3.213 244 W HA 0.808 5.503 4.660 0.059 0.000 0.318 244 W C -2.006 174.397 176.519 -0.194 0.000 1.248 244 W CA -0.987 56.150 57.345 -0.348 0.000 1.187 244 W CB 1.315 30.175 29.460 -1.000 0.000 1.403 244 W HN 0.714 nan 8.180 nan 0.000 0.556 245 A N 2.110 125.190 122.820 0.432 0.000 2.414 245 A HA 0.820 5.175 4.320 0.058 0.000 0.306 245 A C -0.721 177.263 177.584 0.666 0.000 1.054 245 A CA -0.405 51.922 52.037 0.483 0.000 0.724 245 A CB 1.791 20.971 19.000 0.300 0.000 1.267 245 A HN 1.024 nan 8.150 nan 0.000 0.418 246 S N -0.102 115.907 115.700 0.514 0.000 2.627 246 S HA 0.897 5.402 4.470 0.058 0.000 0.283 246 S C -0.632 173.888 174.600 -0.133 0.000 1.127 246 S CA -0.126 58.173 58.200 0.166 0.000 0.863 246 S CB 1.343 64.551 63.200 0.014 0.000 1.121 246 S HN 2.121 nan 8.310 nan 0.000 0.479 247 V N -1.368 118.250 119.914 -0.494 0.000 3.087 247 V HA 0.823 4.978 4.120 0.058 0.000 0.306 247 V C -0.244 175.583 176.094 -0.445 0.000 1.187 247 V CA -0.963 61.052 62.300 -0.475 0.000 0.999 247 V CB 1.103 32.513 31.823 -0.687 0.000 1.049 247 V HN 1.395 nan 8.190 nan 0.000 0.431 248 V N 0.698 120.434 119.914 -0.296 0.000 2.455 248 V HA 0.800 4.955 4.120 0.058 0.000 0.273 248 V C -0.072 175.816 176.094 -0.344 0.000 1.045 248 V CA -0.210 61.944 62.300 -0.244 0.000 0.976 248 V CB 0.626 32.374 31.823 -0.126 0.000 0.993 248 V HN 0.798 nan 8.190 nan 0.000 0.475 249 V N 6.862 126.547 119.914 -0.381 0.000 2.709 249 V HA 0.492 4.647 4.120 0.058 0.000 0.308 249 V C -2.332 173.637 176.094 -0.208 0.000 1.062 249 V CA -1.784 60.241 62.300 -0.458 0.000 0.901 249 V CB 2.674 34.014 31.823 -0.806 0.000 1.003 249 V HN 0.824 nan 8.190 nan 0.000 0.425 250 P HA 0.100 nan 4.420 nan 0.000 0.270 250 P C 0.079 177.367 177.300 -0.020 0.000 1.242 250 P CA -0.000 63.082 63.100 -0.029 0.000 0.768 250 P CB 0.762 32.471 31.700 0.014 0.000 0.820 251 L N 3.579 124.800 121.223 -0.005 0.000 2.667 251 L HA -0.105 4.270 4.340 0.058 0.000 0.296 251 L C 1.625 178.497 176.870 0.004 0.000 1.252 251 L CA 1.864 56.717 54.840 0.022 0.000 0.891 251 L CB -0.470 41.609 42.059 0.034 0.000 1.141 251 L HN 0.836 nan 8.230 nan 0.000 0.501 252 G N 2.906 111.700 108.800 -0.009 0.000 2.550 252 G HA2 -0.314 3.681 3.960 0.058 0.000 0.233 252 G HA3 -0.314 3.681 3.960 0.058 0.000 0.233 252 G C 0.743 175.636 174.900 -0.011 0.000 1.170 252 G CA 0.273 45.356 45.100 -0.028 0.000 0.693 252 G HN 0.582 nan 8.290 nan 0.000 0.512 253 K N 2.958 123.370 120.400 0.021 0.000 3.025 253 K HA 0.178 4.533 4.320 0.058 0.000 0.260 253 K C 1.426 178.126 176.600 0.167 0.000 1.023 253 K CA 0.854 57.187 56.287 0.077 0.000 1.194 253 K CB -0.278 32.280 32.500 0.096 0.000 1.094 253 K HN 0.889 nan 8.250 nan 0.000 0.460 254 E N -0.356 119.899 120.200 0.091 0.000 4.111 254 E HA 0.071 4.456 4.350 0.058 0.000 0.312 254 E C 0.204 176.920 176.600 0.193 0.000 1.208 254 E CA -0.565 55.923 56.400 0.148 0.000 1.785 254 E CB 0.192 29.859 29.700 -0.055 0.000 1.660 254 E HN -0.148 nan 8.360 nan 0.000 0.734 255 Q N -0.154 119.764 119.800 0.198 0.000 2.306 255 Q HA -0.269 4.106 4.340 0.058 0.000 0.179 255 Q C 1.096 177.198 176.000 0.169 0.000 2.892 255 Q CA 2.377 58.288 55.803 0.179 0.000 0.250 255 Q CB -2.175 26.622 28.738 0.099 0.000 0.245 255 Q HN 0.907 nan 8.270 nan 0.000 0.415 256 N N 0.093 118.864 118.700 0.118 0.000 2.485 256 N HA -0.046 4.729 4.740 0.058 0.000 0.199 256 N C -0.452 175.013 175.510 -0.075 0.000 1.236 256 N CA 0.337 53.387 53.050 0.001 0.000 0.852 256 N CB -0.103 38.335 38.487 -0.083 0.000 1.018 256 N HN 0.350 nan 8.380 nan 0.000 0.457 257 Y N 1.145 121.529 120.300 0.141 0.000 2.345 257 Y HA 0.264 4.849 4.550 0.058 0.000 0.331 257 Y C 0.514 176.651 175.900 0.395 0.000 0.959 257 Y CA -0.796 57.450 58.100 0.244 0.000 1.204 257 Y CB 1.512 40.060 38.460 0.147 0.000 1.135 257 Y HN -0.019 nan 8.280 nan 0.000 0.477 258 T N -0.299 114.516 114.554 0.436 0.000 2.912 258 T HA 0.526 4.911 4.350 0.058 0.000 0.288 258 T C -0.662 174.001 174.700 -0.061 0.000 1.030 258 T CA -0.821 61.399 62.100 0.200 0.000 1.020 258 T CB 1.476 70.387 68.868 0.072 0.000 1.056 258 T HN 0.666 nan 8.240 nan 0.000 0.480 259 c N 3.087 121.419 118.600 -0.445 0.000 2.376 259 c HA 0.794 5.399 4.570 0.058 0.000 0.335 259 c C -0.374 173.461 174.090 -0.425 0.000 1.229 259 c CA -0.662 55.186 56.329 -0.803 0.000 1.867 259 c CB 0.181 41.994 42.510 -1.161 0.000 2.319 259 c HN 0.930 nan 8.230 nan 0.000 0.515 260 R N 4.220 124.498 120.500 -0.371 0.000 2.494 260 R HA 0.637 5.012 4.340 0.058 0.000 0.305 260 R C -1.489 174.586 176.300 -0.375 0.000 0.959 260 R CA -0.507 55.371 56.100 -0.370 0.000 0.864 260 R CB 1.789 31.924 30.300 -0.275 0.000 1.159 260 R HN 0.605 nan 8.270 nan 0.000 0.446 261 V N 4.886 124.525 119.914 -0.459 0.000 2.349 261 V HA 0.334 4.489 4.120 0.058 0.000 0.284 261 V C -1.082 174.815 176.094 -0.327 0.000 1.014 261 V CA -0.898 61.229 62.300 -0.289 0.000 0.826 261 V CB 0.730 32.437 31.823 -0.192 0.000 1.009 261 V HN 0.541 nan 8.190 nan 0.000 0.431 262 Y N 3.585 123.835 120.300 -0.083 0.000 2.330 262 Y HA 0.552 5.137 4.550 0.058 0.000 0.336 262 Y C 0.943 176.817 175.900 -0.044 0.000 1.036 262 Y CA -0.465 57.599 58.100 -0.060 0.000 1.125 262 Y CB 1.225 39.641 38.460 -0.074 0.000 1.194 262 Y HN 0.680 nan 8.280 nan 0.000 0.469 263 H N 1.174 120.239 119.070 -0.007 0.000 1.775 263 H HA 0.266 4.857 4.556 0.058 0.000 0.164 263 H C -0.508 174.784 175.328 -0.061 0.000 0.968 263 H CA 1.061 57.058 56.048 -0.085 0.000 1.007 263 H CB 1.261 30.934 29.762 -0.148 0.000 0.967 263 H HN 0.801 nan 8.280 nan 0.000 0.327 264 E N -1.478 118.778 120.200 0.093 0.000 5.682 264 E HA 0.049 4.434 4.350 0.058 0.000 0.534 264 E C -0.054 176.675 176.600 0.216 0.000 1.268 264 E CA 0.602 57.020 56.400 0.031 0.000 2.865 264 E CB -0.900 28.685 29.700 -0.191 0.000 0.833 264 E HN 0.604 nan 8.360 nan 0.000 0.281 265 G N 0.893 109.767 108.800 0.123 0.000 2.320 265 G HA2 -0.249 3.745 3.960 0.058 0.000 0.291 265 G HA3 -0.249 3.745 3.960 0.058 0.000 0.291 265 G C -0.152 174.814 174.900 0.111 0.000 0.994 265 G CA 1.057 46.231 45.100 0.125 0.000 0.760 265 G HN 0.501 nan 8.290 nan 0.000 0.514 266 L N -0.101 121.186 121.223 0.107 0.000 2.318 266 L HA 0.610 4.985 4.340 0.058 0.000 0.277 266 L C -0.476 176.416 176.870 0.038 0.000 1.008 266 L CA -2.087 52.790 54.840 0.062 0.000 0.846 266 L CB 1.496 43.596 42.059 0.069 0.000 1.220 266 L HN -0.117 nan 8.230 nan 0.000 0.423 267 P HA -0.208 nan 4.420 nan 0.000 0.221 267 P C -0.830 176.476 177.300 0.010 0.000 1.160 267 P CA 1.668 64.777 63.100 0.015 0.000 0.933 267 P CB 0.263 31.968 31.700 0.007 0.000 0.793 268 E N -3.112 117.085 120.200 -0.005 0.000 2.429 268 E HA 0.442 4.827 4.350 0.058 0.000 0.276 268 E C -2.826 173.741 176.600 -0.056 0.000 0.953 268 E CA -2.529 53.862 56.400 -0.015 0.000 0.787 268 E CB 0.570 30.257 29.700 -0.022 0.000 1.307 268 E HN -0.152 nan 8.360 nan 0.000 0.458 269 P HA 0.002 nan 4.420 nan 0.000 0.267 269 P C -0.806 176.342 177.300 -0.253 0.000 1.200 269 P CA 0.213 63.143 63.100 -0.284 0.000 0.772 269 P CB 0.416 31.792 31.700 -0.539 0.000 0.855 270 L N 2.053 123.113 121.223 -0.272 0.000 2.375 270 L HA 0.398 4.773 4.340 0.058 0.000 0.271 270 L C 0.495 177.229 176.870 -0.228 0.000 1.107 270 L CA 0.068 54.792 54.840 -0.193 0.000 0.806 270 L CB 0.707 42.676 42.059 -0.150 0.000 1.146 270 L HN 0.322 nan 8.230 nan 0.000 0.447 271 T N 3.611 118.072 114.554 -0.155 0.000 2.841 271 T HA 0.702 5.087 4.350 0.058 0.000 0.285 271 T C -0.451 174.189 174.700 -0.100 0.000 0.991 271 T CA -0.497 61.519 62.100 -0.141 0.000 0.966 271 T CB 1.527 70.336 68.868 -0.098 0.000 0.962 271 T HN 0.283 nan 8.240 nan 0.000 0.438 272 L N 2.830 123.983 121.223 -0.117 0.000 2.376 272 L HA 0.804 5.179 4.340 0.058 0.000 0.258 272 L C -0.282 176.585 176.870 -0.005 0.000 1.013 272 L CA -1.277 53.523 54.840 -0.065 0.000 0.822 272 L CB 2.167 44.172 42.059 -0.090 0.000 1.388 272 L HN 0.565 nan 8.230 nan 0.000 0.413 273 R N -0.223 120.325 120.500 0.080 0.000 3.176 273 R HA 0.375 4.750 4.340 0.058 0.000 0.247 273 R C -1.159 175.287 176.300 0.243 0.000 1.382 273 R CA -0.801 55.422 56.100 0.205 0.000 1.040 273 R CB 0.104 30.523 30.300 0.199 0.000 1.426 273 R HN 0.607 nan 8.270 nan 0.000 0.485 274 W N 0.000 121.372 121.300 0.119 0.000 2.388 274 W HA 0.000 4.695 4.660 0.059 0.000 0.303 274 W CA 0.000 57.402 57.345 0.094 0.000 1.226 274 W CB 0.000 29.493 29.460 0.055 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535