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_J 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 0.000 176.828 177.300 -0.787 0.000 1.155 2 P CA 0.000 62.856 63.100 -0.407 0.000 0.800 2 P CB 0.000 31.567 31.700 -0.221 0.000 0.726 3 H N -0.144 118.883 119.070 -0.072 0.000 2.960 3 H HA 0.877 5.433 4.556 0.001 0.000 0.338 3 H C -0.451 174.839 175.328 -0.065 0.000 1.261 3 H CA -0.611 55.373 56.048 -0.108 0.000 1.136 3 H CB 2.388 32.001 29.762 -0.248 0.000 1.875 3 H HN 0.543 nan 8.280 nan 0.000 0.550 4 S N 0.313 116.065 115.700 0.087 0.000 2.636 4 S HA 0.627 5.098 4.470 0.001 0.000 0.268 4 S C -1.027 173.621 174.600 0.080 0.000 1.159 4 S CA -0.962 57.282 58.200 0.073 0.000 0.815 4 S CB 2.790 66.021 63.200 0.051 0.000 1.130 4 S HN 0.644 nan 8.310 nan 0.000 0.471 5 M N 0.963 120.641 119.600 0.130 0.000 2.421 5 M HA 0.667 5.147 4.480 0.001 0.000 0.287 5 M C -2.057 174.405 176.300 0.270 0.000 1.183 5 M CA -0.325 55.085 55.300 0.183 0.000 0.916 5 M CB 1.851 34.599 32.600 0.247 0.000 1.701 5 M HN 0.848 nan 8.290 nan 0.000 0.470 6 R N 2.668 123.344 120.500 0.293 0.000 2.707 6 R HA 0.489 4.830 4.340 0.001 0.000 0.272 6 R C -2.231 174.299 176.300 0.383 0.000 1.011 6 R CA -0.600 55.740 56.100 0.399 0.000 0.893 6 R CB 2.090 32.590 30.300 0.334 0.000 1.233 6 R HN 0.803 nan 8.270 nan 0.000 0.464 7 Y N 1.234 121.852 120.300 0.530 0.000 2.327 7 Y HA 0.417 4.968 4.550 0.001 0.000 0.325 7 Y C -0.588 175.689 175.900 0.627 0.000 0.999 7 Y CA -0.598 57.788 58.100 0.476 0.000 1.195 7 Y CB 1.421 40.074 38.460 0.322 0.000 1.132 7 Y HN 0.327 nan 8.280 nan 0.000 0.455 8 F N 2.887 123.032 119.950 0.325 0.000 2.334 8 F HA 0.383 4.910 4.527 0.001 0.000 0.367 8 F C 0.255 176.155 175.800 0.166 0.000 1.115 8 F CA -1.458 56.686 58.000 0.239 0.000 1.116 8 F CB 0.831 39.991 39.000 0.267 0.000 1.230 8 F HN 0.408 nan 8.300 nan 0.000 0.484 9 E N 1.482 121.856 120.200 0.291 0.000 2.202 9 E HA 0.659 5.009 4.350 0.001 0.000 0.272 9 E C -0.637 176.014 176.600 0.085 0.000 0.951 9 E CA -0.696 55.766 56.400 0.104 0.000 0.813 9 E CB 2.036 31.857 29.700 0.202 0.000 1.151 9 E HN 0.390 nan 8.360 nan 0.000 0.398 10 T N 0.833 115.301 114.554 -0.143 0.000 2.916 10 T HA 0.647 4.997 4.350 0.001 0.000 0.305 10 T C -1.423 173.262 174.700 -0.026 0.000 1.119 10 T CA -0.734 61.379 62.100 0.022 0.000 1.008 10 T CB 1.640 70.534 68.868 0.043 0.000 1.129 10 T HN 0.487 nan 8.240 nan 0.000 0.480 11 A N 2.068 125.019 122.820 0.218 0.000 2.385 11 A HA 0.753 5.073 4.320 0.001 0.000 0.290 11 A C -0.498 177.234 177.584 0.247 0.000 1.094 11 A CA -0.769 51.431 52.037 0.271 0.000 0.729 11 A CB 0.816 20.121 19.000 0.508 0.000 1.194 11 A HN 1.037 nan 8.150 nan 0.000 0.442 12 V N 1.186 121.200 119.914 0.166 0.000 2.555 12 V HA 0.935 5.055 4.120 0.001 0.000 0.302 12 V C -0.055 176.114 176.094 0.125 0.000 1.038 12 V CA -0.137 62.243 62.300 0.133 0.000 0.887 12 V CB 1.274 33.144 31.823 0.078 0.000 0.991 12 V HN 1.310 nan 8.190 nan 0.000 0.434 13 S N 4.809 120.588 115.700 0.132 0.000 2.503 13 S HA 0.848 5.318 4.470 0.001 0.000 0.301 13 S C -0.533 174.116 174.600 0.081 0.000 1.087 13 S CA -1.017 57.257 58.200 0.123 0.000 1.042 13 S CB 1.902 65.205 63.200 0.171 0.000 1.043 13 S HN 0.949 nan 8.310 nan 0.000 0.489 14 R N 0.884 121.419 120.500 0.059 0.000 2.771 14 R HA 0.554 4.895 4.340 0.001 0.000 0.274 14 R C -3.188 173.131 176.300 0.030 0.000 0.987 14 R CA -2.388 53.727 56.100 0.025 0.000 0.908 14 R CB 1.336 31.643 30.300 0.011 0.000 1.213 14 R HN 0.389 nan 8.270 nan 0.000 0.468 15 P HA -0.037 nan 4.420 nan 0.000 0.265 15 P C 0.690 178.001 177.300 0.017 0.000 1.193 15 P CA 1.222 64.334 63.100 0.020 0.000 0.765 15 P CB 0.642 32.346 31.700 0.006 0.000 0.823 16 G N 2.675 111.487 108.800 0.020 0.000 3.444 16 G HA2 -0.330 3.630 3.960 0.001 0.000 0.222 16 G HA3 -0.330 3.630 3.960 0.001 0.000 0.222 16 G C 0.117 175.028 174.900 0.018 0.000 1.358 16 G CA 0.069 45.178 45.100 0.016 0.000 0.880 16 G HN 0.627 nan 8.290 nan 0.000 0.555 17 L N 2.753 123.988 121.223 0.020 0.000 2.825 17 L HA 0.267 4.607 4.340 0.001 0.000 0.278 17 L C 1.826 178.714 176.870 0.029 0.000 1.125 17 L CA 1.798 56.652 54.840 0.023 0.000 1.023 17 L CB 0.278 42.353 42.059 0.026 0.000 1.377 17 L HN 0.616 nan 8.230 nan 0.000 0.471 18 E N 2.786 123.001 120.200 0.024 0.000 2.048 18 E HA -0.201 4.149 4.350 0.001 0.000 0.202 18 E C -0.002 176.617 176.600 0.032 0.000 1.021 18 E CA 1.529 57.944 56.400 0.024 0.000 0.825 18 E CB 0.260 29.971 29.700 0.018 0.000 0.756 18 E HN 0.646 nan 8.360 nan 0.000 0.454 19 E N 0.650 120.872 120.200 0.037 0.000 2.244 19 E HA 0.348 4.698 4.350 0.001 0.000 0.266 19 E C -2.294 174.345 176.600 0.065 0.000 0.914 19 E CA -2.287 54.142 56.400 0.048 0.000 0.794 19 E CB 1.654 31.381 29.700 0.045 0.000 1.210 19 E HN 0.242 nan 8.360 nan 0.000 0.414 20 P HA 0.214 nan 4.420 nan 0.000 0.276 20 P C -0.435 176.937 177.300 0.121 0.000 1.244 20 P CA -0.412 62.754 63.100 0.111 0.000 0.801 20 P CB 1.180 32.967 31.700 0.144 0.000 1.006 21 R N 1.838 122.407 120.500 0.117 0.000 2.312 21 R HA 0.291 4.631 4.340 0.001 0.000 0.311 21 R C -1.279 175.116 176.300 0.158 0.000 1.004 21 R CA -0.603 55.564 56.100 0.113 0.000 0.902 21 R CB 0.325 30.660 30.300 0.059 0.000 1.073 21 R HN 0.503 nan 8.270 nan 0.000 0.457 22 Y N 5.559 125.883 120.300 0.039 0.000 2.335 22 Y HA 0.464 5.015 4.550 0.001 0.000 0.338 22 Y C -1.385 174.543 175.900 0.047 0.000 0.977 22 Y CA -1.005 57.095 58.100 -0.001 0.000 1.114 22 Y CB 0.886 39.342 38.460 -0.007 0.000 1.182 22 Y HN 0.486 nan 8.280 nan 0.000 0.463 23 I N 4.814 124.991 120.570 -0.657 0.000 2.466 23 I HA 0.420 4.590 4.170 0.001 0.000 0.289 23 I C -0.651 175.082 176.117 -0.640 0.000 1.026 23 I CA -0.445 60.561 61.300 -0.490 0.000 1.078 23 I CB 2.081 39.955 38.000 -0.210 0.000 1.249 23 I HN 0.534 nan 8.210 nan 0.000 0.429 24 S N 5.195 120.631 115.700 -0.440 0.000 2.532 24 S HA 0.869 5.339 4.470 0.001 0.000 0.299 24 S C -1.121 173.474 174.600 -0.010 0.000 1.105 24 S CA -0.444 57.631 58.200 -0.209 0.000 1.018 24 S CB 1.095 64.205 63.200 -0.151 0.000 1.021 24 S HN 0.333 nan 8.310 nan 0.000 0.483 25 V N 3.875 123.823 119.914 0.057 0.000 2.531 25 V HA 0.768 4.888 4.120 0.001 0.000 0.301 25 V C 0.750 176.680 176.094 -0.274 0.000 1.034 25 V CA -0.569 61.656 62.300 -0.125 0.000 0.865 25 V CB 1.606 33.315 31.823 -0.190 0.000 0.995 25 V HN 0.975 nan 8.190 nan 0.000 0.424 26 G N 2.868 111.331 108.800 -0.561 0.000 2.400 26 G HA2 0.706 4.666 3.960 0.001 0.000 0.333 26 G HA3 0.706 4.666 3.960 0.001 0.000 0.333 26 G C -1.746 172.883 174.900 -0.452 0.000 1.143 26 G CA -0.353 44.269 45.100 -0.796 0.000 0.914 26 G HN 0.487 nan 8.290 nan 0.000 0.480 27 Y N -0.161 120.152 120.300 0.020 0.000 2.492 27 Y HA 0.544 5.094 4.550 0.001 0.000 0.346 27 Y C -0.254 175.624 175.900 -0.036 0.000 0.997 27 Y CA -1.000 57.150 58.100 0.083 0.000 1.025 27 Y CB 2.737 41.127 38.460 -0.116 0.000 1.263 27 Y HN 0.365 nan 8.280 nan 0.000 0.454 28 V N 2.798 122.729 119.914 0.029 0.000 2.444 28 V HA 0.275 4.396 4.120 0.001 0.000 0.294 28 V C -0.724 175.401 176.094 0.052 0.000 1.022 28 V CA -1.130 61.107 62.300 -0.104 0.000 0.850 28 V CB 1.460 33.088 31.823 -0.325 0.000 0.992 28 V HN 0.926 nan 8.190 nan 0.000 0.426 29 D N 4.453 124.891 120.400 0.063 0.000 2.708 29 D HA -0.194 4.446 4.640 0.001 0.000 0.236 29 D C 0.786 177.158 176.300 0.119 0.000 1.146 29 D CA 1.117 55.173 54.000 0.093 0.000 0.662 29 D CB -0.800 40.078 40.800 0.131 0.000 1.059 29 D HN 0.861 nan 8.370 nan 0.000 0.428 30 N N -1.444 117.312 118.700 0.094 0.000 2.741 30 N HA -0.221 4.519 4.740 0.001 0.000 0.251 30 N C -0.313 175.340 175.510 0.239 0.000 1.112 30 N CA 1.207 54.297 53.050 0.067 0.000 0.750 30 N CB -0.643 37.842 38.487 -0.005 0.000 1.119 30 N HN 0.556 nan 8.380 nan 0.000 0.561 31 K N 1.118 121.712 120.400 0.323 0.000 2.292 31 K HA 0.244 4.564 4.320 0.001 0.000 0.257 31 K C 0.099 176.897 176.600 0.331 0.000 0.940 31 K CA -0.526 55.964 56.287 0.339 0.000 0.811 31 K CB 2.139 34.805 32.500 0.275 0.000 1.120 31 K HN 0.119 nan 8.250 nan 0.000 0.428 32 E N 2.395 122.723 120.200 0.214 0.000 2.465 32 E HA -0.097 4.253 4.350 0.001 0.000 0.260 32 E C -0.174 176.447 176.600 0.035 0.000 0.980 32 E CA 0.306 56.615 56.400 -0.151 0.000 0.927 32 E CB 0.321 29.895 29.700 -0.209 0.000 0.934 32 E HN 0.550 nan 8.360 nan 0.000 0.459 33 F N 3.958 123.738 119.950 -0.283 0.000 2.876 33 F HA 0.257 4.784 4.527 0.001 0.000 0.344 33 F C -0.675 174.969 175.800 -0.259 0.000 1.029 33 F CA -0.001 57.835 58.000 -0.274 0.000 1.154 33 F CB 0.236 39.104 39.000 -0.221 0.000 1.040 33 F HN 0.182 nan 8.300 nan 0.000 0.576 34 V N -0.557 118.921 119.914 -0.726 0.000 3.188 34 V HA 0.771 4.891 4.120 0.001 0.000 0.305 34 V C -1.102 174.896 176.094 -0.160 0.000 1.232 34 V CA -1.145 60.886 62.300 -0.449 0.000 1.043 34 V CB 1.920 33.338 31.823 -0.675 0.000 1.068 34 V HN 0.486 nan 8.190 nan 0.000 0.439 35 R N 1.120 121.708 120.500 0.147 0.000 2.644 35 R HA 0.658 4.998 4.340 0.001 0.000 0.257 35 R C -2.673 173.645 176.300 0.031 0.000 1.082 35 R CA -0.477 55.662 56.100 0.065 0.000 0.927 35 R CB 2.229 32.476 30.300 -0.089 0.000 1.258 35 R HN 0.995 nan 8.270 nan 0.000 0.459 36 F N 2.974 122.692 119.950 -0.387 0.000 2.578 36 F HA 0.529 5.056 4.527 0.001 0.000 0.311 36 F C -1.635 173.956 175.800 -0.350 0.000 1.094 36 F CA -0.644 57.050 58.000 -0.509 0.000 0.923 36 F CB 2.144 40.510 39.000 -1.056 0.000 1.230 36 F HN 0.454 nan 8.300 nan 0.000 0.450 37 D N 2.811 122.683 120.400 -0.879 0.000 2.602 37 D HA 0.137 4.777 4.640 0.001 0.000 0.245 37 D C 0.484 176.413 176.300 -0.618 0.000 1.325 37 D CA 0.160 53.852 54.000 -0.514 0.000 0.952 37 D CB 2.066 42.676 40.800 -0.317 0.000 1.317 37 D HN 0.609 nan 8.370 nan 0.000 0.577 38 S N 2.461 118.026 115.700 -0.224 0.000 2.465 38 S HA -0.191 4.279 4.470 0.001 0.000 0.241 38 S C 1.107 175.650 174.600 -0.095 0.000 1.000 38 S CA 0.993 59.164 58.200 -0.050 0.000 0.964 38 S CB 0.111 63.449 63.200 0.230 0.000 0.763 38 S HN 0.350 nan 8.310 nan 0.000 0.512 39 D N 1.959 122.288 120.400 -0.117 0.000 2.317 39 D HA 0.374 5.014 4.640 0.001 0.000 0.211 39 D C 1.058 177.288 176.300 -0.117 0.000 0.966 39 D CA 0.706 54.653 54.000 -0.089 0.000 0.876 39 D CB -0.230 40.527 40.800 -0.071 0.000 0.927 39 D HN 0.649 nan 8.370 nan 0.000 0.519 40 A N 0.471 123.180 122.820 -0.185 0.000 2.475 40 A HA -0.013 4.307 4.320 0.001 0.000 0.239 40 A C 1.491 178.997 177.584 -0.129 0.000 1.087 40 A CA 0.034 51.966 52.037 -0.175 0.000 0.779 40 A CB 0.223 19.072 19.000 -0.252 0.000 1.036 40 A HN 0.176 nan 8.150 nan 0.000 0.506 41 E N -0.248 119.890 120.200 -0.103 0.000 2.107 41 E HA -0.141 4.209 4.350 0.001 0.000 0.191 41 E C 0.145 176.703 176.600 -0.070 0.000 0.982 41 E CA 1.128 57.484 56.400 -0.073 0.000 0.809 41 E CB 0.041 29.705 29.700 -0.060 0.000 0.756 41 E HN 0.661 nan 8.360 nan 0.000 0.459 42 N N 0.861 119.508 118.700 -0.088 0.000 2.851 42 N HA 0.221 4.961 4.740 0.001 0.000 0.248 42 N C -2.812 172.631 175.510 -0.113 0.000 1.221 42 N CA -2.055 50.953 53.050 -0.071 0.000 0.847 42 N CB 1.289 39.744 38.487 -0.054 0.000 1.150 42 N HN -0.132 nan 8.380 nan 0.000 0.507 43 P HA 0.051 nan 4.420 nan 0.000 0.256 43 P C -0.787 176.442 177.300 -0.120 0.000 1.173 43 P CA 0.635 63.562 63.100 -0.289 0.000 0.768 43 P CB 0.334 31.950 31.700 -0.139 0.000 0.758 44 R N 2.081 122.433 120.500 -0.247 0.000 2.687 44 R HA 0.286 4.627 4.340 0.001 0.000 0.265 44 R C -1.169 175.244 176.300 0.188 0.000 1.048 44 R CA -0.860 55.327 56.100 0.145 0.000 0.884 44 R CB 0.883 31.247 30.300 0.105 0.000 1.258 44 R HN 0.246 nan 8.270 nan 0.000 0.469 45 Y N 1.757 122.301 120.300 0.407 0.000 2.442 45 Y HA 0.077 4.628 4.550 0.001 0.000 0.330 45 Y C 0.414 176.414 175.900 0.167 0.000 1.129 45 Y CA 0.731 59.042 58.100 0.351 0.000 1.365 45 Y CB 0.722 39.420 38.460 0.397 0.000 1.233 45 Y HN 0.212 nan 8.280 nan 0.000 0.529 46 E N 5.952 126.250 120.200 0.163 0.000 2.207 46 E HA 0.354 4.704 4.350 0.001 0.000 0.270 46 E C -2.660 173.795 176.600 -0.241 0.000 0.927 46 E CA -2.447 53.837 56.400 -0.194 0.000 0.799 46 E CB 1.366 30.952 29.700 -0.190 0.000 1.172 46 E HN 0.327 nan 8.360 nan 0.000 0.404 47 P HA 0.180 nan 4.420 nan 0.000 0.271 47 P C 0.429 177.586 177.300 -0.237 0.000 1.216 47 P CA -0.086 62.824 63.100 -0.317 0.000 0.771 47 P CB 0.779 32.236 31.700 -0.404 0.000 0.864 48 R N 1.365 121.736 120.500 -0.216 0.000 2.476 48 R HA 0.438 4.778 4.340 0.001 0.000 0.276 48 R C 0.112 176.308 176.300 -0.174 0.000 0.941 48 R CA 0.005 55.995 56.100 -0.183 0.000 1.088 48 R CB 0.840 31.035 30.300 -0.174 0.000 1.216 48 R HN 0.488 nan 8.270 nan 0.000 0.533 49 A N 1.212 123.868 122.820 -0.274 0.000 2.454 49 A HA 0.552 4.873 4.320 0.001 0.000 0.302 49 A C -2.046 175.340 177.584 -0.330 0.000 1.079 49 A CA -1.315 50.544 52.037 -0.295 0.000 0.731 49 A CB 1.786 20.494 19.000 -0.486 0.000 1.299 49 A HN -0.175 nan 8.150 nan 0.000 0.413 50 P HA -0.150 nan 4.420 nan 0.000 0.215 50 P C 1.448 178.735 177.300 -0.022 0.000 1.157 50 P CA 1.649 64.717 63.100 -0.054 0.000 0.863 50 P CB -0.264 31.464 31.700 0.046 0.000 0.787 51 W N -0.836 120.504 121.300 0.066 0.000 2.480 51 W HA -0.037 4.623 4.660 0.001 0.000 0.257 51 W C 1.121 177.709 176.519 0.115 0.000 1.235 51 W CA 0.229 57.622 57.345 0.081 0.000 1.218 51 W CB -1.502 28.002 29.460 0.073 0.000 1.131 51 W HN -0.106 nan 8.180 nan 0.000 0.606 52 M N 1.183 120.539 119.600 -0.407 0.000 2.514 52 M HA -0.002 4.479 4.480 0.001 0.000 0.258 52 M C 1.375 177.732 176.300 0.095 0.000 1.119 52 M CA 0.905 56.041 55.300 -0.275 0.000 1.111 52 M CB -0.760 31.546 32.600 -0.490 0.000 1.390 52 M HN 0.077 nan 8.290 nan 0.000 0.475 53 E N 0.007 120.239 120.200 0.053 0.000 2.515 53 E HA -0.162 4.188 4.350 0.001 0.000 0.201 53 E C 1.775 178.478 176.600 0.171 0.000 1.071 53 E CA 0.444 56.905 56.400 0.102 0.000 0.880 53 E CB 0.090 29.794 29.700 0.007 0.000 0.828 53 E HN 0.570 nan 8.360 nan 0.000 0.540 54 Q N 0.645 120.551 119.800 0.177 0.000 2.016 54 Q HA -0.098 4.242 4.340 0.001 0.000 0.200 54 Q C 0.323 176.422 176.000 0.166 0.000 0.978 54 Q CA 0.649 56.553 55.803 0.167 0.000 0.833 54 Q CB -0.036 28.814 28.738 0.186 0.000 0.895 54 Q HN 0.216 nan 8.270 nan 0.000 0.427 55 E N 1.263 121.537 120.200 0.122 0.000 2.608 55 E HA -0.014 4.336 4.350 0.001 0.000 0.259 55 E C 0.180 176.921 176.600 0.235 0.000 0.951 55 E CA 0.512 56.901 56.400 -0.018 0.000 0.945 55 E CB 0.175 29.455 29.700 -0.699 0.000 0.916 55 E HN 0.264 nan 8.360 nan 0.000 0.477 56 G N 3.362 112.276 108.800 0.190 0.000 2.543 56 G HA2 0.227 4.188 3.960 0.001 0.000 0.290 56 G HA3 0.227 4.188 3.960 0.001 0.000 0.290 56 G C -1.526 173.585 174.900 0.351 0.000 1.310 56 G CA -1.041 44.215 45.100 0.260 0.000 1.025 56 G HN 0.268 nan 8.290 nan 0.000 0.502 57 P HA -0.196 nan 4.420 nan 0.000 0.217 57 P C 1.571 179.025 177.300 0.256 0.000 1.162 57 P CA 1.754 65.036 63.100 0.305 0.000 0.901 57 P CB 0.187 32.001 31.700 0.190 0.000 0.793 58 E N -2.034 118.274 120.200 0.179 0.000 2.160 58 E HA -0.247 4.103 4.350 0.001 0.000 0.195 58 E C 1.979 178.629 176.600 0.083 0.000 0.991 58 E CA 0.761 57.235 56.400 0.124 0.000 0.810 58 E CB -0.465 29.298 29.700 0.105 0.000 0.742 58 E HN 0.244 nan 8.360 nan 0.000 0.466 59 Y N -0.378 119.879 120.300 -0.072 0.000 2.089 59 Y HA -0.249 4.301 4.550 0.001 0.000 0.282 59 Y C 1.612 177.295 175.900 -0.360 0.000 1.139 59 Y CA 2.195 60.127 58.100 -0.279 0.000 1.123 59 Y CB -0.655 37.538 38.460 -0.445 0.000 0.980 59 Y HN 0.099 nan 8.280 nan 0.000 0.493 60 W N 0.586 122.017 121.300 0.219 0.000 2.374 60 W HA -0.125 4.535 4.660 0.001 0.000 0.288 60 W C 2.404 178.938 176.519 0.025 0.000 1.218 60 W CA 1.212 58.619 57.345 0.103 0.000 1.245 60 W CB -0.411 29.151 29.460 0.171 0.000 1.126 60 W HN 0.169 nan 8.180 nan 0.000 0.545 61 E N 0.940 121.248 120.200 0.180 0.000 2.028 61 E HA -0.162 4.188 4.350 0.001 0.000 0.191 61 E C 2.087 178.700 176.600 0.021 0.000 0.988 61 E CA 1.526 57.995 56.400 0.115 0.000 0.799 61 E CB -0.248 29.511 29.700 0.099 0.000 0.755 61 E HN 0.122 nan 8.360 nan 0.000 0.447 62 R N 0.157 120.611 120.500 -0.076 0.000 2.070 62 R HA -0.095 4.245 4.340 0.001 0.000 0.233 62 R C 2.282 178.469 176.300 -0.188 0.000 1.137 62 R CA 1.421 57.439 56.100 -0.137 0.000 0.945 62 R CB -0.309 29.881 30.300 -0.184 0.000 0.845 62 R HN 0.220 nan 8.270 nan 0.000 0.430 63 E N 0.084 120.079 120.200 -0.342 0.000 2.097 63 E HA -0.163 4.188 4.350 0.001 0.000 0.196 63 E C 2.004 178.659 176.600 0.092 0.000 1.000 63 E CA 1.585 57.795 56.400 -0.316 0.000 0.804 63 E CB -0.387 28.896 29.700 -0.695 0.000 0.740 63 E HN 0.306 nan 8.360 nan 0.000 0.454 64 T N 1.688 116.352 114.554 0.183 0.000 2.746 64 T HA -0.139 4.211 4.350 0.001 0.000 0.267 64 T C 1.782 176.519 174.700 0.062 0.000 1.039 64 T CA 1.060 63.307 62.100 0.246 0.000 1.142 64 T CB -0.045 68.990 68.868 0.279 0.000 0.866 64 T HN 0.063 nan 8.240 nan 0.000 0.444 65 Q N 0.854 120.665 119.800 0.019 0.000 2.167 65 Q HA 0.023 4.363 4.340 0.001 0.000 0.202 65 Q C 2.311 178.264 176.000 -0.077 0.000 0.970 65 Q CA 1.159 56.948 55.803 -0.024 0.000 0.855 65 Q CB -0.180 28.545 28.738 -0.022 0.000 0.911 65 Q HN 0.495 nan 8.270 nan 0.000 0.438 66 K N 0.050 120.393 120.400 -0.096 0.000 2.025 66 K HA -0.037 4.283 4.320 0.001 0.000 0.207 66 K C 2.062 178.562 176.600 -0.166 0.000 1.049 66 K CA 0.959 57.169 56.287 -0.128 0.000 0.933 66 K CB -0.080 32.328 32.500 -0.154 0.000 0.714 66 K HN 0.112 nan 8.250 nan 0.000 0.438 67 A N 2.060 124.763 122.820 -0.195 0.000 1.892 67 A HA -0.234 4.086 4.320 0.001 0.000 0.218 67 A C 1.923 179.166 177.584 -0.569 0.000 1.188 67 A CA 1.761 53.502 52.037 -0.493 0.000 0.631 67 A CB -0.412 17.884 19.000 -1.175 0.000 0.822 67 A HN 0.228 nan 8.150 nan 0.000 0.447 68 K N -0.952 119.227 120.400 -0.369 0.000 2.211 68 K HA -0.108 4.212 4.320 0.001 0.000 0.204 68 K C 2.033 178.528 176.600 -0.175 0.000 1.047 68 K CA 0.957 57.123 56.287 -0.202 0.000 0.935 68 K CB -0.353 32.117 32.500 -0.050 0.000 0.728 68 K HN 0.515 nan 8.250 nan 0.000 0.452 69 G N 0.809 109.513 108.800 -0.160 0.000 2.394 69 G HA2 -0.217 3.743 3.960 0.001 0.000 0.214 69 G HA3 -0.217 3.743 3.960 0.001 0.000 0.214 69 G C 1.381 176.231 174.900 -0.085 0.000 1.176 69 G CA 0.155 45.199 45.100 -0.093 0.000 0.786 69 G HN 0.134 nan 8.290 nan 0.000 0.533 70 Q N 0.398 120.083 119.800 -0.192 0.000 2.096 70 Q HA -0.133 4.207 4.340 0.001 0.000 0.204 70 Q C 2.323 178.134 176.000 -0.315 0.000 0.982 70 Q CA 1.632 57.340 55.803 -0.160 0.000 0.850 70 Q CB -0.519 28.078 28.738 -0.236 0.000 0.901 70 Q HN 0.783 nan 8.270 nan 0.000 0.422 71 E N 0.311 120.020 120.200 -0.818 0.000 2.049 71 E HA -0.246 4.104 4.350 0.001 0.000 0.198 71 E C 1.943 178.476 176.600 -0.112 0.000 1.007 71 E CA 1.244 57.232 56.400 -0.686 0.000 0.809 71 E CB 0.167 29.616 29.700 -0.418 0.000 0.749 71 E HN 0.196 nan 8.360 nan 0.000 0.450 72 Q N -0.260 119.513 119.800 -0.045 0.000 2.096 72 Q HA -0.201 4.139 4.340 0.001 0.000 0.204 72 Q C 1.750 177.823 176.000 0.122 0.000 0.982 72 Q CA 1.639 57.464 55.803 0.038 0.000 0.850 72 Q CB -0.739 28.012 28.738 0.023 0.000 0.901 72 Q HN 0.531 nan 8.270 nan 0.000 0.422 73 W N 0.365 121.672 121.300 0.010 0.000 2.335 73 W HA -0.231 4.430 4.660 0.001 0.000 0.311 73 W C 1.787 178.356 176.519 0.084 0.000 1.213 73 W CA 1.479 58.850 57.345 0.044 0.000 1.274 73 W CB -0.450 29.052 29.460 0.070 0.000 1.148 73 W HN 0.068 nan 8.180 nan 0.000 0.498 74 F N 0.289 120.412 119.950 0.290 0.000 2.186 74 F HA -0.113 4.414 4.527 0.000 0.000 0.299 74 F C 2.688 178.490 175.800 0.003 0.000 1.090 74 F CA 2.076 60.196 58.000 0.200 0.000 1.307 74 F CB -1.208 37.988 39.000 0.326 0.000 1.019 74 F HN -0.147 nan 8.300 nan 0.000 0.489 75 R N 0.345 120.959 120.500 0.191 0.000 2.083 75 R HA -0.142 4.198 4.340 0.001 0.000 0.237 75 R C 2.023 178.291 176.300 -0.054 0.000 1.137 75 R CA 1.824 57.966 56.100 0.070 0.000 0.951 75 R CB -0.583 29.749 30.300 0.053 0.000 0.851 75 R HN 0.178 nan 8.270 nan 0.000 0.434 76 V N 0.378 120.214 119.914 -0.130 0.000 2.548 76 V HA -0.153 3.967 4.120 0.001 0.000 0.249 76 V C 2.236 178.121 176.094 -0.350 0.000 1.055 76 V CA 1.830 63.995 62.300 -0.225 0.000 1.065 76 V CB -0.012 31.665 31.823 -0.243 0.000 0.681 76 V HN 0.363 nan 8.190 nan 0.000 0.462 77 S N 0.092 115.500 115.700 -0.486 0.000 2.355 77 S HA -0.113 4.358 4.470 0.001 0.000 0.222 77 S C 1.897 176.231 174.600 -0.444 0.000 1.031 77 S CA 1.077 58.917 58.200 -0.600 0.000 0.993 77 S CB -0.347 62.322 63.200 -0.885 0.000 0.859 77 S HN 0.338 nan 8.310 nan 0.000 0.453 78 L N 1.885 122.955 121.223 -0.255 0.000 2.129 78 L HA -0.037 4.303 4.340 0.001 0.000 0.212 78 L C 2.338 179.076 176.870 -0.219 0.000 1.087 78 L CA 1.557 56.309 54.840 -0.148 0.000 0.757 78 L CB -0.837 41.241 42.059 0.032 0.000 0.896 78 L HN 0.234 nan 8.230 nan 0.000 0.434 79 R N -0.864 119.495 120.500 -0.235 0.000 2.073 79 R HA -0.102 4.238 4.340 0.001 0.000 0.229 79 R C 1.980 178.065 176.300 -0.357 0.000 1.120 79 R CA 1.214 57.172 56.100 -0.236 0.000 0.967 79 R CB 0.039 30.226 30.300 -0.188 0.000 0.862 79 R HN 0.426 nan 8.270 nan 0.000 0.436 80 N N 0.770 119.171 118.700 -0.498 0.000 2.171 80 N HA -0.128 4.612 4.740 0.001 0.000 0.184 80 N C 1.922 176.766 175.510 -1.111 0.000 1.021 80 N CA 0.984 53.549 53.050 -0.809 0.000 0.854 80 N CB -0.221 37.730 38.487 -0.892 0.000 0.994 80 N HN 0.217 nan 8.380 nan 0.000 0.426 81 L N 0.490 121.199 121.223 -0.855 0.000 2.079 81 L HA -0.163 4.177 4.340 0.001 0.000 0.210 81 L C 2.213 178.897 176.870 -0.309 0.000 1.081 81 L CA 0.590 55.025 54.840 -0.674 0.000 0.752 81 L CB -0.410 41.016 42.059 -1.055 0.000 0.896 81 L HN 0.106 nan 8.230 nan 0.000 0.433 82 L N 0.113 121.155 121.223 -0.302 0.000 2.043 82 L HA -0.160 4.180 4.340 0.001 0.000 0.212 82 L C 2.349 179.153 176.870 -0.109 0.000 1.075 82 L CA 2.236 56.967 54.840 -0.182 0.000 0.752 82 L CB -1.192 40.737 42.059 -0.217 0.000 0.891 82 L HN 0.204 nan 8.230 nan 0.000 0.432 83 G N -2.547 106.131 108.800 -0.203 0.000 2.396 83 G HA2 -0.245 3.716 3.960 0.001 0.000 0.214 83 G HA3 -0.245 3.716 3.960 0.001 0.000 0.214 83 G C 1.319 176.216 174.900 -0.005 0.000 1.166 83 G CA 0.496 45.526 45.100 -0.117 0.000 0.793 83 G HN 0.364 nan 8.290 nan 0.000 0.533 84 Y N -0.038 120.171 120.300 -0.152 0.000 2.207 84 Y HA -0.038 4.512 4.550 0.001 0.000 0.287 84 Y C 2.048 177.762 175.900 -0.311 0.000 1.156 84 Y CA 0.061 58.001 58.100 -0.266 0.000 1.182 84 Y CB -0.794 37.433 38.460 -0.388 0.000 0.979 84 Y HN 0.298 nan 8.280 nan 0.000 0.521 85 Y N -0.298 120.085 120.300 0.138 0.000 2.457 85 Y HA 0.117 4.668 4.550 0.001 0.000 0.263 85 Y C 0.997 176.944 175.900 0.078 0.000 1.164 85 Y CA -0.159 58.014 58.100 0.122 0.000 1.274 85 Y CB -0.360 38.209 38.460 0.181 0.000 1.097 85 Y HN 0.092 nan 8.280 nan 0.000 0.523 86 N N 1.508 120.296 118.700 0.146 0.000 2.740 86 N HA -0.242 4.498 4.740 0.001 0.000 0.248 86 N C -1.040 174.531 175.510 0.102 0.000 1.062 86 N CA 0.573 53.679 53.050 0.092 0.000 0.704 86 N CB -1.075 37.458 38.487 0.078 0.000 0.968 86 N HN 0.482 nan 8.380 nan 0.000 0.547 87 Q N 0.155 120.018 119.800 0.105 0.000 2.256 87 Q HA 0.432 4.772 4.340 0.001 0.000 0.254 87 Q C 0.235 176.268 176.000 0.056 0.000 0.916 87 Q CA -0.477 55.385 55.803 0.099 0.000 0.932 87 Q CB 1.191 29.992 28.738 0.105 0.000 1.207 87 Q HN 0.266 nan 8.270 nan 0.000 0.426 88 S N 0.859 116.600 115.700 0.068 0.000 2.633 88 S HA 0.455 4.926 4.470 0.001 0.000 0.257 88 S C 0.074 174.713 174.600 0.065 0.000 1.265 88 S CA -0.655 57.575 58.200 0.049 0.000 0.980 88 S CB 0.600 63.827 63.200 0.045 0.000 1.017 88 S HN 0.741 nan 8.310 nan 0.000 0.577 89 A N -0.540 122.310 122.820 0.050 0.000 2.257 89 A HA 0.630 4.950 4.320 0.001 0.000 0.289 89 A C 1.069 178.700 177.584 0.078 0.000 1.095 89 A CA 0.008 52.083 52.037 0.064 0.000 0.836 89 A CB -0.610 18.411 19.000 0.035 0.000 1.111 89 A HN 1.831 nan 8.150 nan 0.000 0.497 90 G N -1.174 107.677 108.800 0.085 0.000 2.164 90 G HA2 0.312 4.272 3.960 0.001 0.000 0.212 90 G HA3 0.312 4.272 3.960 0.001 0.000 0.212 90 G C 0.454 175.385 174.900 0.051 0.000 1.031 90 G CA 0.357 45.492 45.100 0.058 0.000 0.730 90 G HN 2.010 nan 8.290 nan 0.000 0.501 91 G N -1.191 107.658 108.800 0.082 0.000 2.733 91 G HA2 0.754 4.715 3.960 0.001 0.000 0.288 91 G HA3 0.754 4.715 3.960 0.001 0.000 0.288 91 G C -0.482 174.274 174.900 -0.239 0.000 1.373 91 G CA 0.187 45.247 45.100 -0.066 0.000 0.895 91 G HN 0.845 nan 8.290 nan 0.000 0.479 92 S N 0.314 115.747 115.700 -0.444 0.000 2.480 92 S HA 0.634 5.104 4.470 0.001 0.000 0.286 92 S C -0.846 173.316 174.600 -0.730 0.000 1.180 92 S CA -0.565 57.408 58.200 -0.378 0.000 1.075 92 S CB 0.702 63.778 63.200 -0.208 0.000 0.996 92 S HN 0.505 nan 8.310 nan 0.000 0.487 93 H N 0.934 119.991 119.070 -0.021 0.000 2.851 93 H HA 0.526 5.082 4.556 0.001 0.000 0.372 93 H C -0.757 174.569 175.328 -0.003 0.000 1.158 93 H CA -0.552 55.462 56.048 -0.057 0.000 1.159 93 H CB 2.059 31.842 29.762 0.035 0.000 1.757 93 H HN 0.458 nan 8.280 nan 0.000 0.546 94 T N 2.612 117.193 114.554 0.045 0.000 2.886 94 T HA 0.377 4.727 4.350 0.001 0.000 0.292 94 T C -0.790 174.061 174.700 0.252 0.000 1.012 94 T CA -0.679 61.494 62.100 0.122 0.000 0.982 94 T CB 1.732 70.626 68.868 0.044 0.000 1.018 94 T HN 0.249 nan 8.240 nan 0.000 0.451 95 L N 3.037 124.490 121.223 0.383 0.000 2.406 95 L HA 0.602 4.943 4.340 0.001 0.000 0.272 95 L C -0.996 176.213 176.870 0.565 0.000 0.980 95 L CA -0.196 54.938 54.840 0.489 0.000 0.831 95 L CB 1.810 44.152 42.059 0.472 0.000 1.253 95 L HN 0.662 nan 8.230 nan 0.000 0.406 96 Q N 3.096 123.183 119.800 0.478 0.000 2.399 96 Q HA 0.662 5.002 4.340 0.001 0.000 0.276 96 Q C -1.551 174.677 176.000 0.380 0.000 1.098 96 Q CA -0.688 55.364 55.803 0.415 0.000 0.827 96 Q CB 2.825 31.691 28.738 0.213 0.000 1.386 96 Q HN 0.681 nan 8.270 nan 0.000 0.443 97 Q N 1.651 121.607 119.800 0.261 0.000 2.345 97 Q HA 0.611 4.952 4.340 0.001 0.000 0.275 97 Q C -1.812 174.119 176.000 -0.115 0.000 1.063 97 Q CA -0.462 55.312 55.803 -0.049 0.000 0.819 97 Q CB 1.999 30.762 28.738 0.043 0.000 1.356 97 Q HN 0.628 nan 8.270 nan 0.000 0.418 98 M N 2.361 121.811 119.600 -0.251 0.000 2.327 98 M HA 0.509 4.989 4.480 0.001 0.000 0.298 98 M C -1.375 174.904 176.300 -0.035 0.000 1.065 98 M CA -0.545 54.628 55.300 -0.212 0.000 0.916 98 M CB 2.476 34.805 32.600 -0.452 0.000 1.630 98 M HN 0.824 nan 8.290 nan 0.000 0.442 99 S N 1.425 117.231 115.700 0.176 0.000 2.570 99 S HA 1.039 5.509 4.470 0.001 0.000 0.270 99 S C -0.615 174.236 174.600 0.419 0.000 1.149 99 S CA -0.288 58.065 58.200 0.255 0.000 0.837 99 S CB 2.462 65.772 63.200 0.182 0.000 1.124 99 S HN 1.180 nan 8.310 nan 0.000 0.465 100 G N -0.490 108.584 108.800 0.456 0.000 2.352 100 G HA2 0.477 4.438 3.960 0.001 0.000 0.283 100 G HA3 0.477 4.438 3.960 0.001 0.000 0.283 100 G C -1.008 174.130 174.900 0.395 0.000 1.308 100 G CA -0.055 45.319 45.100 0.457 0.000 0.892 100 G HN 2.175 nan 8.290 nan 0.000 0.504 101 c N -1.010 117.773 118.600 0.306 0.000 2.985 101 c HA 0.859 5.430 4.570 0.001 0.000 0.314 101 c C -1.392 172.823 174.090 0.208 0.000 1.215 101 c CA -1.273 55.204 56.329 0.248 0.000 1.414 101 c CB 1.650 44.225 42.510 0.109 0.000 1.842 101 c HN 0.752 nan 8.230 nan 0.000 0.477 102 D N 1.552 122.081 120.400 0.215 0.000 2.192 102 D HA 0.732 5.373 4.640 0.001 0.000 0.246 102 D C -0.595 175.762 176.300 0.095 0.000 1.042 102 D CA -0.045 54.048 54.000 0.156 0.000 0.847 102 D CB 1.821 42.743 40.800 0.203 0.000 1.186 102 D HN 0.623 nan 8.370 nan 0.000 0.461 103 L N 1.029 122.294 121.223 0.069 0.000 2.365 103 L HA 0.585 4.925 4.340 0.001 0.000 0.273 103 L C 1.108 178.017 176.870 0.066 0.000 1.000 103 L CA -1.067 53.816 54.840 0.072 0.000 0.819 103 L CB 2.019 44.116 42.059 0.062 0.000 1.284 103 L HN 0.313 nan 8.230 nan 0.000 0.418 104 G N 0.127 108.981 108.800 0.090 0.000 2.653 104 G HA2 0.185 4.145 3.960 0.001 0.000 0.265 104 G HA3 0.185 4.145 3.960 0.001 0.000 0.265 104 G C 0.966 175.943 174.900 0.129 0.000 1.237 104 G CA 0.132 45.278 45.100 0.077 0.000 0.946 104 G HN 0.766 nan 8.290 nan 0.000 0.522 105 S N -0.680 115.085 115.700 0.107 0.000 2.500 105 S HA -0.137 4.333 4.470 0.001 0.000 0.239 105 S C 1.331 176.131 174.600 0.333 0.000 0.989 105 S CA 1.432 59.743 58.200 0.185 0.000 0.951 105 S CB -0.095 63.162 63.200 0.094 0.000 0.759 105 S HN 0.709 nan 8.310 nan 0.000 0.523 106 D N -1.010 119.546 120.400 0.260 0.000 2.325 106 D HA -0.062 4.578 4.640 0.001 0.000 0.225 106 D C -0.167 176.362 176.300 0.382 0.000 1.096 106 D CA -0.354 53.778 54.000 0.219 0.000 0.844 106 D CB -0.769 40.100 40.800 0.116 0.000 0.925 106 D HN 0.439 nan 8.370 nan 0.000 0.513 107 W N -0.022 121.336 121.300 0.097 0.000 3.207 107 W HA -0.235 4.425 4.660 0.001 0.000 0.291 107 W C 0.292 176.952 176.519 0.235 0.000 1.105 107 W CA -0.309 57.132 57.345 0.160 0.000 0.612 107 W CB -2.278 27.157 29.460 -0.041 0.000 2.140 107 W HN 0.050 nan 8.180 nan 0.000 1.420 108 R N 1.173 121.861 120.500 0.313 0.000 2.459 108 R HA 0.545 4.886 4.340 0.001 0.000 0.281 108 R C -0.022 176.359 176.300 0.134 0.000 1.050 108 R CA -0.849 55.371 56.100 0.201 0.000 1.055 108 R CB 0.353 30.735 30.300 0.137 0.000 1.045 108 R HN -0.002 nan 8.270 nan 0.000 0.495 109 L N 4.708 125.981 121.223 0.085 0.000 2.534 109 L HA 0.041 4.381 4.340 0.001 0.000 0.271 109 L C 0.103 176.998 176.870 0.041 0.000 1.178 109 L CA 0.526 55.392 54.840 0.043 0.000 0.907 109 L CB 0.319 42.385 42.059 0.011 0.000 1.164 109 L HN 0.752 nan 8.230 nan 0.000 0.482 110 L N 4.743 125.993 121.223 0.046 0.000 2.269 110 L HA 0.381 4.721 4.340 0.001 0.000 0.200 110 L C 0.795 177.671 176.870 0.010 0.000 1.069 110 L CA 0.909 55.771 54.840 0.037 0.000 0.804 110 L CB -0.284 41.807 42.059 0.054 0.000 0.987 110 L HN 0.803 nan 8.230 nan 0.000 0.468 111 R N -1.577 118.931 120.500 0.013 0.000 2.634 111 R HA 0.482 4.822 4.340 0.001 0.000 0.263 111 R C -1.143 175.105 176.300 -0.087 0.000 1.060 111 R CA -0.058 55.992 56.100 -0.082 0.000 0.898 111 R CB 1.185 31.386 30.300 -0.165 0.000 1.253 111 R HN 0.155 nan 8.270 nan 0.000 0.461 112 G N 1.680 110.367 108.800 -0.189 0.000 2.441 112 G HA2 0.639 4.600 3.960 0.001 0.000 0.334 112 G HA3 0.639 4.600 3.960 0.001 0.000 0.334 112 G C -1.706 173.024 174.900 -0.284 0.000 1.161 112 G CA -0.243 44.812 45.100 -0.075 0.000 0.935 112 G HN 0.349 nan 8.290 nan 0.000 0.488 113 Y N -0.365 119.988 120.300 0.089 0.000 2.512 113 Y HA 0.680 5.230 4.550 0.001 0.000 0.348 113 Y C -0.150 175.791 175.900 0.068 0.000 0.990 113 Y CA -1.116 57.026 58.100 0.069 0.000 1.033 113 Y CB 2.841 41.346 38.460 0.075 0.000 1.259 113 Y HN 0.396 nan 8.280 nan 0.000 0.461 114 L N 4.428 125.754 121.223 0.171 0.000 2.727 114 L HA 0.327 4.668 4.340 0.001 0.000 0.255 114 L C -1.920 174.993 176.870 0.071 0.000 0.983 114 L CA -0.234 54.635 54.840 0.048 0.000 0.945 114 L CB 1.184 43.234 42.059 -0.015 0.000 1.242 114 L HN 0.937 nan 8.230 nan 0.000 0.449 115 Q N 2.938 122.701 119.800 -0.061 0.000 2.359 115 Q HA 0.641 4.981 4.340 0.001 0.000 0.274 115 Q C -1.839 174.055 176.000 -0.176 0.000 1.074 115 Q CA -0.827 54.999 55.803 0.039 0.000 0.810 115 Q CB 2.782 31.581 28.738 0.102 0.000 1.342 115 Q HN 0.345 nan 8.270 nan 0.000 0.427 116 F N 0.534 120.627 119.950 0.239 0.000 2.522 116 F HA 0.837 5.364 4.527 0.000 0.000 0.324 116 F C -0.223 175.736 175.800 0.266 0.000 1.077 116 F CA -0.785 57.375 58.000 0.267 0.000 0.944 116 F CB 2.390 41.598 39.000 0.348 0.000 1.175 116 F HN 0.777 nan 8.300 nan 0.000 0.468 117 A N 1.953 125.028 122.820 0.424 0.000 2.414 117 A HA 0.704 5.025 4.320 0.001 0.000 0.306 117 A C -2.361 175.441 177.584 0.363 0.000 1.054 117 A CA -0.616 51.625 52.037 0.341 0.000 0.724 117 A CB 1.147 20.267 19.000 0.200 0.000 1.267 117 A HN 0.659 nan 8.150 nan 0.000 0.418 118 Y N 1.539 121.924 120.300 0.142 0.000 2.350 118 Y HA 0.448 4.998 4.550 0.001 0.000 0.338 118 Y C 0.358 176.263 175.900 0.007 0.000 0.961 118 Y CA -0.893 57.219 58.100 0.021 0.000 1.100 118 Y CB 1.109 39.486 38.460 -0.139 0.000 1.179 118 Y HN 0.919 nan 8.280 nan 0.000 0.454 119 E N 3.725 123.672 120.200 -0.422 0.000 2.637 119 E HA -0.243 4.108 4.350 0.001 0.000 0.265 119 E C 1.066 177.583 176.600 -0.138 0.000 1.073 119 E CA 1.185 57.358 56.400 -0.379 0.000 0.778 119 E CB -1.697 27.677 29.700 -0.544 0.000 1.362 119 E HN 1.330 nan 8.360 nan 0.000 0.413 120 G N -0.274 108.507 108.800 -0.033 0.000 2.184 120 G HA2 -0.387 3.573 3.960 0.001 0.000 0.264 120 G HA3 -0.387 3.573 3.960 0.001 0.000 0.264 120 G C 0.341 175.263 174.900 0.036 0.000 0.975 120 G CA 0.848 45.956 45.100 0.012 0.000 0.642 120 G HN 0.310 nan 8.290 nan 0.000 0.536 121 R N 0.503 121.036 120.500 0.054 0.000 2.664 121 R HA 0.509 4.850 4.340 0.001 0.000 0.286 121 R C -0.642 175.760 176.300 0.170 0.000 0.967 121 R CA -0.820 55.333 56.100 0.089 0.000 0.933 121 R CB 0.699 31.038 30.300 0.065 0.000 1.146 121 R HN 0.099 nan 8.270 nan 0.000 0.468 122 D N 1.967 122.460 120.400 0.154 0.000 2.487 122 D HA -0.096 4.544 4.640 0.001 0.000 0.243 122 D C -0.071 176.387 176.300 0.263 0.000 1.154 122 D CA 0.717 54.831 54.000 0.190 0.000 0.876 122 D CB 0.447 41.325 40.800 0.130 0.000 1.161 122 D HN 0.467 nan 8.370 nan 0.000 0.478 123 Y N 3.271 123.679 120.300 0.181 0.000 2.447 123 Y HA 0.374 4.924 4.550 0.000 0.000 0.286 123 Y C 0.239 176.195 175.900 0.094 0.000 1.153 123 Y CA 0.113 58.312 58.100 0.164 0.000 1.241 123 Y CB 0.681 39.263 38.460 0.202 0.000 1.284 123 Y HN 0.428 nan 8.280 nan 0.000 0.520 124 I N 0.504 121.173 120.570 0.164 0.000 2.787 124 I HA 0.631 4.801 4.170 0.001 0.000 0.294 124 I C -1.911 174.431 176.117 0.375 0.000 1.365 124 I CA -0.863 60.478 61.300 0.069 0.000 1.029 124 I CB 1.900 39.747 38.000 -0.255 0.000 1.313 124 I HN 0.132 nan 8.210 nan 0.000 0.431 125 A N 5.924 128.971 122.820 0.377 0.000 2.498 125 A HA 0.746 5.066 4.320 0.001 0.000 0.298 125 A C -1.962 175.883 177.584 0.435 0.000 1.075 125 A CA -0.557 51.729 52.037 0.415 0.000 0.714 125 A CB 1.771 20.915 19.000 0.241 0.000 1.299 125 A HN 0.658 nan 8.150 nan 0.000 0.407 126 L N 1.844 123.223 121.223 0.260 0.000 2.290 126 L HA 0.367 4.707 4.340 0.001 0.000 0.284 126 L C -0.008 176.793 176.870 -0.115 0.000 1.078 126 L CA -0.317 54.431 54.840 -0.153 0.000 0.815 126 L CB 0.271 42.130 42.059 -0.334 0.000 1.162 126 L HN 0.696 nan 8.230 nan 0.000 0.435 127 N N 2.866 121.470 118.700 -0.160 0.000 2.371 127 N HA -0.027 4.714 4.740 0.001 0.000 0.243 127 N C 0.761 176.183 175.510 -0.147 0.000 1.287 127 N CA 0.368 53.352 53.050 -0.110 0.000 0.911 127 N CB 0.509 38.941 38.487 -0.091 0.000 1.142 127 N HN 0.770 nan 8.380 nan 0.000 0.451 128 E N -0.059 120.061 120.200 -0.133 0.000 2.409 128 E HA -0.179 4.171 4.350 0.001 0.000 0.198 128 E C 0.198 176.718 176.600 -0.133 0.000 1.024 128 E CA 0.869 57.169 56.400 -0.165 0.000 0.861 128 E CB -0.105 29.493 29.700 -0.171 0.000 0.788 128 E HN 0.530 nan 8.360 nan 0.000 0.521 129 D N 1.886 122.217 120.400 -0.115 0.000 2.378 129 D HA -0.168 4.473 4.640 0.001 0.000 0.227 129 D C 1.123 177.354 176.300 -0.116 0.000 1.012 129 D CA 0.271 54.212 54.000 -0.098 0.000 0.905 129 D CB -0.461 40.290 40.800 -0.082 0.000 0.895 129 D HN 0.421 nan 8.370 nan 0.000 0.532 130 L N -1.380 119.750 121.223 -0.155 0.000 3.970 130 L HA -0.312 4.028 4.340 0.001 0.000 0.425 130 L C 1.071 177.825 176.870 -0.194 0.000 1.162 130 L CA 0.898 55.634 54.840 -0.173 0.000 0.968 130 L CB -1.637 40.362 42.059 -0.101 0.000 1.896 130 L HN 0.209 nan 8.230 nan 0.000 1.006 131 K N -1.234 119.035 120.400 -0.219 0.000 2.550 131 K HA 0.153 4.474 4.320 0.001 0.000 0.205 131 K C 0.855 177.310 176.600 -0.242 0.000 1.429 131 K CA 0.909 57.086 56.287 -0.182 0.000 0.997 131 K CB 0.981 33.425 32.500 -0.094 0.000 1.328 131 K HN 0.453 nan 8.250 nan 0.000 0.546 132 T N -1.358 113.039 114.554 -0.262 0.000 2.918 132 T HA 0.530 4.881 4.350 0.001 0.000 0.286 132 T C -0.812 173.719 174.700 -0.282 0.000 1.026 132 T CA -0.816 61.168 62.100 -0.194 0.000 1.031 132 T CB 1.197 70.037 68.868 -0.045 0.000 1.046 132 T HN 0.061 nan 8.240 nan 0.000 0.479 133 W N 0.252 121.589 121.300 0.062 0.000 2.578 133 W HA 0.612 5.272 4.660 0.001 0.000 0.353 133 W C -0.115 176.413 176.519 0.015 0.000 1.088 133 W CA -0.696 56.685 57.345 0.061 0.000 1.235 133 W CB 1.739 31.246 29.460 0.078 0.000 1.362 133 W HN 0.594 nan 8.180 nan 0.000 0.592 134 T N 2.039 116.757 114.554 0.274 0.000 2.841 134 T HA 0.721 5.072 4.350 0.001 0.000 0.285 134 T C -1.006 173.739 174.700 0.075 0.000 0.991 134 T CA -0.557 61.621 62.100 0.131 0.000 0.966 134 T CB 1.113 70.038 68.868 0.095 0.000 0.962 134 T HN 0.523 nan 8.240 nan 0.000 0.438 135 A N 1.646 124.456 122.820 -0.017 0.000 2.442 135 A HA 0.783 5.104 4.320 0.001 0.000 0.284 135 A C 0.684 178.204 177.584 -0.107 0.000 1.058 135 A CA -0.373 51.585 52.037 -0.132 0.000 0.738 135 A CB 0.904 19.733 19.000 -0.286 0.000 1.242 135 A HN 0.881 nan 8.150 nan 0.000 0.421 136 A N 1.855 124.632 122.820 -0.072 0.000 1.850 136 A HA 0.251 4.571 4.320 0.001 0.000 0.212 136 A C 0.637 178.195 177.584 -0.042 0.000 1.208 136 A CA 1.022 53.038 52.037 -0.035 0.000 0.609 136 A CB -0.541 18.463 19.000 0.006 0.000 0.860 136 A HN 0.713 nan 8.150 nan 0.000 0.448 137 D N 0.260 120.646 120.400 -0.023 0.000 2.506 137 D HA 0.094 4.735 4.640 0.001 0.000 0.234 137 D C 1.299 177.556 176.300 -0.072 0.000 1.143 137 D CA 0.077 54.089 54.000 0.019 0.000 0.871 137 D CB 0.297 41.205 40.800 0.181 0.000 1.190 137 D HN 0.075 nan 8.370 nan 0.000 0.459 138 M N 1.559 121.128 119.600 -0.051 0.000 2.080 138 M HA -0.165 4.315 4.480 0.001 0.000 0.260 138 M C 2.077 178.258 176.300 -0.199 0.000 1.068 138 M CA 1.387 56.622 55.300 -0.107 0.000 1.109 138 M CB -1.434 31.124 32.600 -0.071 0.000 1.342 138 M HN 0.539 nan 8.290 nan 0.000 0.405 139 A N 0.126 122.806 122.820 -0.235 0.000 1.940 139 A HA -0.034 4.287 4.320 0.001 0.000 0.219 139 A C 2.342 179.650 177.584 -0.459 0.000 1.176 139 A CA 2.110 53.880 52.037 -0.446 0.000 0.631 139 A CB -0.898 17.545 19.000 -0.928 0.000 0.814 139 A HN 0.517 nan 8.150 nan 0.000 0.446 140 A N -1.259 121.322 122.820 -0.399 0.000 2.168 140 A HA -0.062 4.258 4.320 0.001 0.000 0.215 140 A C 1.921 179.151 177.584 -0.591 0.000 1.152 140 A CA 1.233 52.849 52.037 -0.702 0.000 0.716 140 A CB -0.313 18.057 19.000 -1.051 0.000 0.794 140 A HN 0.498 nan 8.150 nan 0.000 0.465 141 Q N 0.052 119.596 119.800 -0.426 0.000 2.170 141 Q HA -0.115 4.225 4.340 0.001 0.000 0.203 141 Q C 1.936 177.702 176.000 -0.390 0.000 0.976 141 Q CA 1.261 56.855 55.803 -0.349 0.000 0.858 141 Q CB -0.539 28.052 28.738 -0.245 0.000 0.907 141 Q HN 0.816 nan 8.270 nan 0.000 0.433 142 I N 0.349 120.626 120.570 -0.487 0.000 2.208 142 I HA -0.269 3.901 4.170 0.001 0.000 0.245 142 I C 2.087 177.909 176.117 -0.491 0.000 1.097 142 I CA 1.411 62.401 61.300 -0.516 0.000 1.363 142 I CB -0.515 36.980 38.000 -0.841 0.000 1.051 142 I HN 0.126 nan 8.210 nan 0.000 0.413 143 T N 0.293 114.488 114.554 -0.599 0.000 2.777 143 T HA -0.169 4.182 4.350 0.001 0.000 0.266 143 T C 2.012 176.214 174.700 -0.831 0.000 1.040 143 T CA 1.171 62.836 62.100 -0.724 0.000 1.141 143 T CB -0.269 68.117 68.868 -0.804 0.000 0.868 143 T HN 0.313 nan 8.240 nan 0.000 0.444 144 R N 1.137 121.236 120.500 -0.667 0.000 2.094 144 R HA -0.135 4.205 4.340 0.001 0.000 0.239 144 R C 2.483 178.603 176.300 -0.299 0.000 1.137 144 R CA 1.583 57.381 56.100 -0.503 0.000 0.943 144 R CB -0.119 29.998 30.300 -0.305 0.000 0.850 144 R HN 0.340 nan 8.270 nan 0.000 0.433 145 R N 0.370 120.733 120.500 -0.228 0.000 2.070 145 R HA -0.101 4.239 4.340 0.001 0.000 0.233 145 R C 2.523 178.791 176.300 -0.054 0.000 1.137 145 R CA 1.811 57.845 56.100 -0.111 0.000 0.945 145 R CB -0.285 29.949 30.300 -0.111 0.000 0.845 145 R HN 0.217 nan 8.270 nan 0.000 0.430 146 K N -0.233 120.121 120.400 -0.076 0.000 2.059 146 K HA -0.205 4.115 4.320 0.001 0.000 0.212 146 K C 1.869 178.603 176.600 0.224 0.000 1.050 146 K CA 1.791 58.117 56.287 0.065 0.000 0.927 146 K CB -0.139 32.416 32.500 0.091 0.000 0.714 146 K HN 0.207 nan 8.250 nan 0.000 0.447 147 W N 1.327 122.511 121.300 -0.193 0.000 2.388 147 W HA -0.056 4.604 4.660 0.001 0.000 0.294 147 W C 1.833 178.329 176.519 -0.038 0.000 1.212 147 W CA 0.596 57.818 57.345 -0.205 0.000 1.271 147 W CB -0.649 28.431 29.460 -0.633 0.000 1.126 147 W HN 0.225 nan 8.180 nan 0.000 0.535 148 E N -0.043 120.266 120.200 0.182 0.000 2.028 148 E HA -0.217 4.133 4.350 0.001 0.000 0.191 148 E C 1.872 178.582 176.600 0.184 0.000 0.988 148 E CA 1.261 57.813 56.400 0.253 0.000 0.799 148 E CB -0.477 29.336 29.700 0.188 0.000 0.755 148 E HN 0.313 nan 8.360 nan 0.000 0.447 149 Q N 0.158 120.031 119.800 0.121 0.000 2.500 149 Q HA -0.062 4.278 4.340 0.001 0.000 0.213 149 Q C 1.581 177.639 176.000 0.097 0.000 0.974 149 Q CA 1.188 57.045 55.803 0.091 0.000 0.918 149 Q CB 0.215 28.987 28.738 0.057 0.000 0.980 149 Q HN 0.160 nan 8.270 nan 0.000 0.505 150 S N -2.578 113.199 115.700 0.127 0.000 2.603 150 S HA 0.312 4.782 4.470 0.001 0.000 0.232 150 S C 1.155 175.839 174.600 0.140 0.000 1.016 150 S CA 0.055 58.325 58.200 0.115 0.000 0.976 150 S CB 0.928 64.189 63.200 0.103 0.000 0.921 150 S HN 0.358 nan 8.310 nan 0.000 0.516 151 G N 1.230 110.129 108.800 0.166 0.000 2.198 151 G HA2 -0.187 3.773 3.960 0.001 0.000 0.257 151 G HA3 -0.187 3.773 3.960 0.001 0.000 0.257 151 G C 0.946 175.955 174.900 0.181 0.000 1.042 151 G CA 0.157 45.345 45.100 0.146 0.000 0.791 151 G HN 1.111 nan 8.290 nan 0.000 0.502 152 A N 0.084 123.077 122.820 0.288 0.000 1.883 152 A HA 0.264 4.585 4.320 0.001 0.000 0.217 152 A C 2.907 180.788 177.584 0.494 0.000 1.186 152 A CA 2.786 55.014 52.037 0.319 0.000 0.624 152 A CB -0.951 18.189 19.000 0.233 0.000 0.822 152 A HN 1.951 nan 8.150 nan 0.000 0.444 153 A N -0.365 122.875 122.820 0.700 0.000 1.948 153 A HA -0.224 4.096 4.320 0.001 0.000 0.220 153 A C 1.855 179.506 177.584 0.111 0.000 1.177 153 A CA 2.252 54.493 52.037 0.339 0.000 0.636 153 A CB -0.541 18.460 19.000 0.001 0.000 0.815 153 A HN 0.521 nan 8.150 nan 0.000 0.449 154 E N -0.403 119.788 120.200 -0.015 0.000 2.051 154 E HA -0.150 4.201 4.350 0.001 0.000 0.192 154 E C 1.961 178.428 176.600 -0.222 0.000 0.991 154 E CA 1.496 57.793 56.400 -0.172 0.000 0.799 154 E CB -0.441 29.079 29.700 -0.300 0.000 0.748 154 E HN 0.757 nan 8.360 nan 0.000 0.449 155 H N -1.177 117.882 119.070 -0.019 0.000 2.389 155 H HA -0.072 4.484 4.556 0.001 0.000 0.299 155 H C 1.709 176.971 175.328 -0.111 0.000 1.081 155 H CA 1.182 57.161 56.048 -0.114 0.000 1.345 155 H CB -0.333 29.284 29.762 -0.241 0.000 1.393 155 H HN 0.285 nan 8.280 nan 0.000 0.520 156 Y N 1.261 121.657 120.300 0.161 0.000 2.314 156 Y HA -0.107 4.443 4.550 0.001 0.000 0.293 156 Y C 2.681 178.667 175.900 0.144 0.000 1.129 156 Y CA 0.844 59.041 58.100 0.161 0.000 1.201 156 Y CB -0.070 38.486 38.460 0.159 0.000 0.999 156 Y HN 0.051 nan 8.280 nan 0.000 0.541 157 K N 0.406 120.919 120.400 0.190 0.000 2.032 157 K HA -0.214 4.106 4.320 0.001 0.000 0.209 157 K C 2.314 178.965 176.600 0.084 0.000 1.048 157 K CA 1.273 57.613 56.287 0.089 0.000 0.927 157 K CB -0.314 32.192 32.500 0.011 0.000 0.712 157 K HN 0.256 nan 8.250 nan 0.000 0.441 158 A N 0.627 123.496 122.820 0.082 0.000 1.883 158 A HA -0.231 4.089 4.320 0.001 0.000 0.217 158 A C 2.103 179.748 177.584 0.102 0.000 1.186 158 A CA 1.739 53.822 52.037 0.076 0.000 0.624 158 A CB -1.056 17.996 19.000 0.087 0.000 0.822 158 A HN 0.619 nan 8.150 nan 0.000 0.444 159 Y N 0.595 120.930 120.300 0.057 0.000 2.097 159 Y HA -0.201 4.349 4.550 0.001 0.000 0.282 159 Y C 1.969 177.921 175.900 0.086 0.000 1.152 159 Y CA 2.049 60.189 58.100 0.068 0.000 1.136 159 Y CB -0.491 38.012 38.460 0.072 0.000 0.975 159 Y HN 0.204 nan 8.280 nan 0.000 0.498 160 L N 0.165 121.413 121.223 0.041 0.000 2.079 160 L HA -0.233 4.107 4.340 0.001 0.000 0.210 160 L C 2.280 179.088 176.870 -0.102 0.000 1.081 160 L CA 1.972 56.787 54.840 -0.042 0.000 0.752 160 L CB -0.507 41.626 42.059 0.125 0.000 0.896 160 L HN 0.336 nan 8.230 nan 0.000 0.433 161 E N -0.792 119.372 120.200 -0.060 0.000 2.250 161 E HA -0.009 4.342 4.350 0.001 0.000 0.192 161 E C 1.831 178.383 176.600 -0.080 0.000 0.986 161 E CA 0.577 56.944 56.400 -0.056 0.000 0.849 161 E CB 0.134 29.819 29.700 -0.025 0.000 0.797 161 E HN 0.537 nan 8.360 nan 0.000 0.482 162 G N 0.934 109.679 108.800 -0.092 0.000 2.543 162 G HA2 -0.078 3.882 3.960 0.001 0.000 0.221 162 G HA3 -0.078 3.882 3.960 0.001 0.000 0.221 162 G C 1.072 175.907 174.900 -0.109 0.000 1.902 162 G CA -0.113 44.941 45.100 -0.076 0.000 0.838 162 G HN 0.003 nan 8.290 nan 0.000 0.650 163 E N -0.486 119.669 120.200 -0.074 0.000 2.095 163 E HA -0.300 4.051 4.350 0.001 0.000 0.212 163 E C 2.477 179.041 176.600 -0.060 0.000 1.044 163 E CA 1.641 58.063 56.400 0.036 0.000 0.857 163 E CB -0.442 29.309 29.700 0.084 0.000 0.764 163 E HN 0.334 nan 8.360 nan 0.000 0.462 164 c N 0.297 118.587 118.600 -0.516 0.000 2.376 164 c HA -0.185 4.386 4.570 0.001 0.000 0.275 164 c C 2.778 176.795 174.090 -0.123 0.000 1.200 164 c CA 1.262 57.394 56.329 -0.328 0.000 1.756 164 c CB -0.909 41.340 42.510 -0.435 0.000 2.050 164 c HN 0.267 nan 8.230 nan 0.000 0.460 165 V N 1.025 120.819 119.914 -0.200 0.000 2.270 165 V HA -0.144 3.977 4.120 0.001 0.000 0.245 165 V C 2.634 178.465 176.094 -0.438 0.000 1.043 165 V CA 2.216 64.332 62.300 -0.307 0.000 1.014 165 V CB -0.795 30.855 31.823 -0.288 0.000 0.645 165 V HN 0.508 nan 8.190 nan 0.000 0.447 166 E N -0.625 119.406 120.200 -0.281 0.000 2.049 166 E HA -0.271 4.079 4.350 0.001 0.000 0.198 166 E C 1.945 178.343 176.600 -0.336 0.000 1.007 166 E CA 1.988 58.218 56.400 -0.284 0.000 0.809 166 E CB -0.485 29.084 29.700 -0.219 0.000 0.749 166 E HN 0.792 nan 8.360 nan 0.000 0.450 167 W N 0.597 121.746 121.300 -0.252 0.000 2.436 167 W HA -0.054 4.607 4.660 0.001 0.000 0.284 167 W C 2.225 178.426 176.519 -0.529 0.000 1.225 167 W CA 0.281 57.373 57.345 -0.421 0.000 1.271 167 W CB -0.529 28.728 29.460 -0.339 0.000 1.114 167 W HN 0.110 nan 8.180 nan 0.000 0.559 168 L N -0.328 120.857 121.223 -0.063 0.000 2.131 168 L HA -0.170 4.170 4.340 0.001 0.000 0.210 168 L C 2.133 178.922 176.870 -0.134 0.000 1.092 168 L CA 2.096 56.919 54.840 -0.027 0.000 0.759 168 L CB -1.105 40.925 42.059 -0.048 0.000 0.903 168 L HN 0.146 nan 8.230 nan 0.000 0.435 169 H N -1.010 117.917 119.070 -0.238 0.000 2.321 169 H HA -0.155 4.401 4.556 0.001 0.000 0.300 169 H C 2.328 177.568 175.328 -0.147 0.000 1.087 169 H CA 1.181 57.101 56.048 -0.213 0.000 1.319 169 H CB 0.121 29.880 29.762 -0.006 0.000 1.379 169 H HN 0.301 nan 8.280 nan 0.000 0.501 170 R N 0.500 120.938 120.500 -0.103 0.000 2.083 170 R HA -0.191 4.149 4.340 0.001 0.000 0.237 170 R C 1.756 178.040 176.300 -0.027 0.000 1.137 170 R CA 1.699 57.706 56.100 -0.155 0.000 0.951 170 R CB -0.234 29.823 30.300 -0.406 0.000 0.851 170 R HN 0.298 nan 8.270 nan 0.000 0.434 171 Y N 0.887 121.225 120.300 0.065 0.000 2.181 171 Y HA -0.141 4.409 4.550 0.001 0.000 0.288 171 Y C 2.206 177.897 175.900 -0.348 0.000 1.146 171 Y CA 0.780 58.880 58.100 -0.000 0.000 1.164 171 Y CB -0.658 37.843 38.460 0.068 0.000 0.982 171 Y HN 0.058 nan 8.280 nan 0.000 0.515 172 L N -0.155 120.953 121.223 -0.191 0.000 2.127 172 L HA -0.262 4.078 4.340 0.001 0.000 0.211 172 L C 2.278 179.037 176.870 -0.185 0.000 1.089 172 L CA 1.528 56.153 54.840 -0.357 0.000 0.757 172 L CB -0.392 41.257 42.059 -0.684 0.000 0.899 172 L HN 0.244 nan 8.230 nan 0.000 0.434 173 K N -0.224 120.154 120.400 -0.037 0.000 2.007 173 K HA -0.087 4.233 4.320 0.001 0.000 0.206 173 K C 1.629 178.201 176.600 -0.046 0.000 1.047 173 K CA 1.198 57.498 56.287 0.022 0.000 0.937 173 K CB -0.263 32.270 32.500 0.054 0.000 0.718 173 K HN 0.260 nan 8.250 nan 0.000 0.438 174 N N 0.421 119.101 118.700 -0.033 0.000 2.635 174 N HA -0.075 4.665 4.740 0.001 0.000 0.191 174 N C 0.933 176.355 175.510 -0.146 0.000 1.155 174 N CA 0.901 53.963 53.050 0.021 0.000 0.927 174 N CB 0.102 38.729 38.487 0.232 0.000 0.976 174 N HN 0.331 nan 8.380 nan 0.000 0.448 175 G N -0.781 107.756 108.800 -0.440 0.000 4.552 175 G HA2 0.045 4.005 3.960 0.001 0.000 0.281 175 G HA3 0.045 4.005 3.960 0.001 0.000 0.281 175 G C 0.786 175.458 174.900 -0.380 0.000 1.037 175 G CA -0.388 44.297 45.100 -0.690 0.000 0.806 175 G HN 0.065 nan 8.290 nan 0.000 0.495 176 N N 1.133 119.723 118.700 -0.184 0.000 2.309 176 N HA -0.084 4.656 4.740 0.001 0.000 0.182 176 N C 2.377 177.859 175.510 -0.047 0.000 1.018 176 N CA 1.071 54.072 53.050 -0.082 0.000 0.876 176 N CB 0.281 38.755 38.487 -0.022 0.000 0.972 176 N HN 0.409 nan 8.380 nan 0.000 0.434 177 A N 0.221 123.014 122.820 -0.046 0.000 1.872 177 A HA -0.045 4.275 4.320 0.001 0.000 0.214 177 A C 2.381 179.966 177.584 0.003 0.000 1.187 177 A CA 1.542 53.577 52.037 -0.003 0.000 0.614 177 A CB -0.777 18.235 19.000 0.020 0.000 0.826 177 A HN 0.213 nan 8.150 nan 0.000 0.442 178 T N 0.002 114.544 114.554 -0.020 0.000 2.770 178 T HA 0.147 4.497 4.350 0.001 0.000 0.258 178 T C 0.617 175.320 174.700 0.005 0.000 1.039 178 T CA 0.683 62.799 62.100 0.026 0.000 1.143 178 T CB -0.264 68.687 68.868 0.139 0.000 0.866 178 T HN 0.214 nan 8.240 nan 0.000 0.428 179 L N 2.193 123.368 121.223 -0.080 0.000 2.264 179 L HA 0.512 4.852 4.340 0.001 0.000 0.287 179 L C -0.045 176.841 176.870 0.026 0.000 1.039 179 L CA -0.157 54.675 54.840 -0.013 0.000 0.829 179 L CB 1.494 43.506 42.059 -0.078 0.000 1.211 179 L HN 0.145 nan 8.230 nan 0.000 0.427 180 L N 3.004 124.284 121.223 0.095 0.000 5.779 180 L HA 0.063 4.404 4.340 0.001 0.000 0.585 180 L C 0.206 177.154 176.870 0.129 0.000 0.604 180 L CA 0.195 55.105 54.840 0.116 0.000 2.463 180 L CB -0.136 41.971 42.059 0.081 0.000 1.850 180 L HN 0.623 nan 8.230 nan 0.000 0.564 181 R N 0.284 120.874 120.500 0.150 0.000 2.528 181 R HA 0.785 5.125 4.340 0.001 0.000 0.271 181 R C -0.696 175.767 176.300 0.272 0.000 1.056 181 R CA 0.372 56.575 56.100 0.172 0.000 1.117 181 R CB 1.004 31.384 30.300 0.134 0.000 1.085 181 R HN 0.231 nan 8.270 nan 0.000 0.530 182 T N -1.046 113.661 114.554 0.255 0.000 3.422 182 T HA 0.164 4.514 4.350 0.001 0.000 0.327 182 T C -1.492 173.361 174.700 0.256 0.000 0.840 182 T CA -1.027 61.256 62.100 0.305 0.000 1.126 182 T CB 0.542 69.540 68.868 0.215 0.000 1.008 182 T HN 0.622 nan 8.240 nan 0.000 0.485 183 D N 2.617 123.200 120.400 0.304 0.000 2.358 183 D HA 0.388 5.029 4.640 0.001 0.000 0.258 183 D C 0.341 176.709 176.300 0.114 0.000 1.223 183 D CA 0.274 54.391 54.000 0.195 0.000 0.886 183 D CB 0.801 41.721 40.800 0.199 0.000 1.120 183 D HN 0.478 nan 8.370 nan 0.000 0.482 184 S N 3.739 119.461 115.700 0.037 0.000 2.579 184 S HA 0.189 4.659 4.470 0.001 0.000 0.275 184 S C -2.057 172.508 174.600 -0.059 0.000 1.345 184 S CA -1.051 57.095 58.200 -0.090 0.000 1.031 184 S CB 0.463 63.650 63.200 -0.022 0.000 0.892 184 S HN 0.417 nan 8.310 nan 0.000 0.529 185 P HA 0.231 nan 4.420 nan 0.000 0.280 185 P C -1.199 176.144 177.300 0.070 0.000 1.244 185 P CA -0.421 62.715 63.100 0.060 0.000 0.784 185 P CB 0.515 32.158 31.700 -0.095 0.000 0.913 186 K N 2.114 122.598 120.400 0.140 0.000 2.263 186 K HA 0.625 4.946 4.320 0.001 0.000 0.272 186 K C -0.217 176.486 176.600 0.172 0.000 1.033 186 K CA -0.576 55.781 56.287 0.116 0.000 0.884 186 K CB 1.611 34.174 32.500 0.105 0.000 1.107 186 K HN 0.489 nan 8.250 nan 0.000 0.460 187 A N 3.531 126.427 122.820 0.127 0.000 2.355 187 A HA 0.601 4.921 4.320 0.001 0.000 0.324 187 A C -0.876 176.806 177.584 0.164 0.000 1.117 187 A CA -0.672 51.447 52.037 0.136 0.000 0.785 187 A CB 0.780 19.800 19.000 0.034 0.000 1.254 187 A HN 0.914 nan 8.150 nan 0.000 0.453 188 H N -1.054 118.073 119.070 0.095 0.000 2.966 188 H HA 0.794 5.350 4.556 0.001 0.000 0.330 188 H C -1.933 173.464 175.328 0.116 0.000 1.292 188 H CA -1.047 55.027 56.048 0.044 0.000 1.127 188 H CB 0.994 30.747 29.762 -0.016 0.000 1.863 188 H HN 0.474 nan 8.280 nan 0.000 0.543 189 V N 1.193 121.173 119.914 0.111 0.000 2.823 189 V HA 0.461 4.581 4.120 0.001 0.000 0.312 189 V C 0.073 176.231 176.094 0.108 0.000 1.072 189 V CA -0.491 61.881 62.300 0.121 0.000 0.937 189 V CB 1.789 33.712 31.823 0.167 0.000 1.013 189 V HN 1.067 nan 8.190 nan 0.000 0.430 190 T N -0.444 114.174 114.554 0.106 0.000 2.863 190 T HA 0.567 4.917 4.350 0.001 0.000 0.285 190 T C -0.801 173.849 174.700 -0.082 0.000 1.009 190 T CA -0.581 61.525 62.100 0.009 0.000 0.989 190 T CB 1.347 70.211 68.868 -0.006 0.000 1.004 190 T HN 0.790 nan 8.240 nan 0.000 0.455 191 H N 1.182 120.237 119.070 -0.025 0.000 2.541 191 H HA 0.357 4.913 4.556 0.001 0.000 0.316 191 H C -0.627 174.779 175.328 0.130 0.000 1.043 191 H CA -0.797 55.296 56.048 0.074 0.000 1.232 191 H CB 0.491 30.454 29.762 0.335 0.000 1.406 191 H HN 0.765 nan 8.280 nan 0.000 0.469 192 H N 6.445 125.703 119.070 0.315 0.000 2.718 192 H HA 0.190 4.746 4.556 0.001 0.000 0.295 192 H C -2.274 173.114 175.328 0.100 0.000 1.051 192 H CA -2.418 53.707 56.048 0.127 0.000 1.260 192 H CB 1.085 30.885 29.762 0.063 0.000 1.403 192 H HN 0.619 nan 8.280 nan 0.000 0.488 193 P HA -0.206 nan 4.420 nan 0.000 0.272 193 P C -0.281 177.048 177.300 0.048 0.000 1.194 193 P CA 0.393 63.503 63.100 0.017 0.000 0.777 193 P CB 0.726 32.407 31.700 -0.032 0.000 0.814 194 R N 0.619 121.135 120.500 0.026 0.000 2.707 194 R HA 0.353 4.693 4.340 0.001 0.000 0.270 194 R C 0.507 176.813 176.300 0.009 0.000 1.083 194 R CA -0.268 55.844 56.100 0.020 0.000 1.182 194 R CB -0.927 29.381 30.300 0.013 0.000 1.084 194 R HN 0.368 nan 8.270 nan 0.000 0.528 195 S N -0.403 115.301 115.700 0.006 0.000 2.577 195 S HA 0.285 4.756 4.470 0.001 0.000 0.239 195 S C -0.842 173.759 174.600 0.001 0.000 1.236 195 S CA -0.954 57.248 58.200 0.004 0.000 1.233 195 S CB -0.715 62.488 63.200 0.004 0.000 0.908 195 S HN 0.562 nan 8.310 nan 0.000 0.493 196 K N 0.322 120.722 120.400 -0.000 0.000 4.290 196 K HA -0.066 4.255 4.320 0.001 0.000 0.551 196 K C 0.734 177.333 176.600 -0.001 0.000 1.169 196 K CA 0.082 56.368 56.287 -0.002 0.000 1.215 196 K CB -1.669 30.830 32.500 -0.001 0.000 1.818 196 K HN 0.927 nan 8.250 nan 0.000 0.392 197 G N 1.213 110.013 108.800 -0.000 0.000 3.349 197 G HA2 -0.275 3.685 3.960 0.001 0.000 0.202 197 G HA3 -0.275 3.685 3.960 0.001 0.000 0.202 197 G C -0.355 174.546 174.900 0.002 0.000 1.588 197 G CA -0.023 45.077 45.100 0.000 0.000 1.198 197 G HN 0.388 nan 8.290 nan 0.000 0.588 198 E N 1.941 122.139 120.200 -0.004 0.000 2.220 198 E HA 0.422 4.772 4.350 0.001 0.000 0.272 198 E C 0.763 177.361 176.600 -0.004 0.000 1.099 198 E CA 0.184 56.573 56.400 -0.017 0.000 0.907 198 E CB 1.597 31.281 29.700 -0.027 0.000 1.022 198 E HN 0.810 nan 8.360 nan 0.000 0.428 199 V N 1.006 120.924 119.914 0.006 0.000 3.134 199 V HA 0.504 4.624 4.120 0.001 0.000 0.313 199 V C 0.212 176.286 176.094 -0.033 0.000 1.069 199 V CA -0.656 61.685 62.300 0.068 0.000 1.048 199 V CB 1.839 33.847 31.823 0.308 0.000 1.119 199 V HN 0.435 nan 8.190 nan 0.000 0.461 200 T N 3.418 117.983 114.554 0.018 0.000 2.779 200 T HA 0.637 4.987 4.350 0.001 0.000 0.280 200 T C -0.438 174.159 174.700 -0.171 0.000 0.987 200 T CA -0.221 61.825 62.100 -0.091 0.000 0.966 200 T CB 0.922 69.789 68.868 -0.003 0.000 0.933 200 T HN 0.614 nan 8.240 nan 0.000 0.442 201 L N 3.450 124.464 121.223 -0.349 0.000 2.287 201 L HA 0.607 4.947 4.340 0.001 0.000 0.287 201 L C 0.226 176.972 176.870 -0.207 0.000 1.022 201 L CA -0.833 53.799 54.840 -0.347 0.000 0.814 201 L CB 1.272 42.954 42.059 -0.629 0.000 1.217 201 L HN 0.381 nan 8.230 nan 0.000 0.420 202 R N 2.713 123.172 120.500 -0.068 0.000 2.310 202 R HA 0.370 4.710 4.340 0.001 0.000 0.324 202 R C -1.086 175.357 176.300 0.239 0.000 0.955 202 R CA -0.253 55.845 56.100 -0.004 0.000 0.830 202 R CB 1.248 31.391 30.300 -0.261 0.000 1.154 202 R HN 0.669 nan 8.270 nan 0.000 0.458 203 c N 7.047 125.863 118.600 0.360 0.000 2.265 203 c HA 0.533 5.103 4.570 0.001 0.000 0.332 203 c C -0.959 173.167 174.090 0.060 0.000 1.248 203 c CA -0.654 55.782 56.329 0.178 0.000 1.727 203 c CB -0.890 41.563 42.510 -0.094 0.000 2.348 203 c HN 0.867 nan 8.230 nan 0.000 0.519 204 W N 4.353 125.566 121.300 -0.146 0.000 2.469 204 W HA 0.603 5.264 4.660 0.000 0.000 0.320 204 W C 0.045 176.548 176.519 -0.025 0.000 1.086 204 W CA -0.409 56.879 57.345 -0.094 0.000 1.211 204 W CB 1.264 30.478 29.460 -0.409 0.000 1.298 204 W HN 0.879 nan 8.180 nan 0.000 0.525 205 A N 4.583 127.626 122.820 0.372 0.000 2.319 205 A HA 0.880 5.200 4.320 0.001 0.000 0.310 205 A C -1.306 176.614 177.584 0.560 0.000 1.152 205 A CA -0.554 51.712 52.037 0.381 0.000 0.783 205 A CB 0.504 19.667 19.000 0.271 0.000 1.184 205 A HN 0.692 nan 8.150 nan 0.000 0.474 206 L N 1.123 122.620 121.223 0.458 0.000 2.309 206 L HA 0.735 5.075 4.340 0.001 0.000 0.261 206 L C 1.270 178.268 176.870 0.214 0.000 1.021 206 L CA -0.376 54.657 54.840 0.322 0.000 0.823 206 L CB 1.942 44.172 42.059 0.284 0.000 1.366 206 L HN 1.169 nan 8.230 nan 0.000 0.423 207 G N 1.145 109.965 108.800 0.033 0.000 2.258 207 G HA2 -0.313 3.648 3.960 0.001 0.000 0.274 207 G HA3 -0.313 3.648 3.960 0.001 0.000 0.274 207 G C -0.190 174.754 174.900 0.073 0.000 1.021 207 G CA 0.884 45.988 45.100 0.006 0.000 0.798 207 G HN 0.514 nan 8.290 nan 0.000 0.507 208 F N -1.662 118.376 119.950 0.145 0.000 2.408 208 F HA 0.868 5.395 4.527 0.000 0.000 0.325 208 F C -0.178 175.855 175.800 0.387 0.000 1.082 208 F CA -2.822 55.247 58.000 0.115 0.000 1.032 208 F CB 1.057 40.001 39.000 -0.093 0.000 1.259 208 F HN 0.211 nan 8.300 nan 0.000 0.503 209 Y N 1.126 121.741 120.300 0.525 0.000 2.474 209 Y HA 0.462 5.012 4.550 0.001 0.000 0.326 209 Y C -3.080 173.111 175.900 0.485 0.000 1.160 209 Y CA -2.461 55.951 58.100 0.520 0.000 1.056 209 Y CB 1.924 40.584 38.460 0.333 0.000 1.330 209 Y HN 0.444 nan 8.280 nan 0.000 0.447 210 P HA 0.224 nan 4.420 nan 0.000 0.274 210 P C -0.121 177.092 177.300 -0.144 0.000 1.264 210 P CA 0.904 63.484 63.100 -0.867 0.000 0.795 210 P CB 0.709 31.994 31.700 -0.692 0.000 1.064 211 A N -0.574 121.956 122.820 -0.484 0.000 2.015 211 A HA -0.091 4.230 4.320 0.001 0.000 0.219 211 A C 0.611 178.126 177.584 -0.115 0.000 1.163 211 A CA 1.133 52.847 52.037 -0.538 0.000 0.646 211 A CB -1.161 17.024 19.000 -1.358 0.000 0.806 211 A HN 0.492 nan 8.150 nan 0.000 0.448 212 D N -0.470 119.787 120.400 -0.238 0.000 2.488 212 D HA 0.365 5.005 4.640 0.001 0.000 0.238 212 D C -0.340 175.783 176.300 -0.295 0.000 1.138 212 D CA 0.980 54.834 54.000 -0.244 0.000 0.873 212 D CB 1.055 41.688 40.800 -0.278 0.000 1.183 212 D HN 0.388 nan 8.370 nan 0.000 0.458 213 I N -0.045 120.387 120.570 -0.229 0.000 2.768 213 I HA 0.079 4.249 4.170 0.001 0.000 0.298 213 I C -1.586 174.449 176.117 -0.136 0.000 1.672 213 I CA -0.256 60.901 61.300 -0.240 0.000 0.962 213 I CB 2.261 39.986 38.000 -0.459 0.000 1.409 213 I HN 0.227 nan 8.210 nan 0.000 0.549 214 T N 5.765 120.280 114.554 -0.065 0.000 2.952 214 T HA 0.682 5.032 4.350 0.001 0.000 0.305 214 T C -1.327 173.418 174.700 0.075 0.000 1.064 214 T CA -0.453 61.643 62.100 -0.006 0.000 1.008 214 T CB 1.767 70.613 68.868 -0.036 0.000 1.078 214 T HN 0.246 nan 8.240 nan 0.000 0.459 215 L N 3.028 124.270 121.223 0.032 0.000 2.365 215 L HA 0.841 5.182 4.340 0.001 0.000 0.273 215 L C 0.351 177.242 176.870 0.035 0.000 1.000 215 L CA -0.387 54.458 54.840 0.008 0.000 0.819 215 L CB 2.173 44.211 42.059 -0.035 0.000 1.284 215 L HN 0.925 nan 8.230 nan 0.000 0.418 216 T N -2.289 112.264 114.554 -0.003 0.000 2.900 216 T HA 0.633 4.983 4.350 0.001 0.000 0.303 216 T C -1.563 173.110 174.700 -0.044 0.000 1.142 216 T CA -0.682 61.454 62.100 0.060 0.000 1.007 216 T CB 1.032 69.987 68.868 0.145 0.000 1.156 216 T HN 0.355 nan 8.240 nan 0.000 0.490 217 W N 1.434 122.793 121.300 0.098 0.000 2.471 217 W HA 0.551 5.212 4.660 0.001 0.000 0.318 217 W C -0.061 176.530 176.519 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 31.509 29.460 0.129 0.000 1.335 217 W HN 0.679 nan 8.180 nan 0.000 0.452 218 Q N 2.811 122.822 119.800 0.352 0.000 2.274 218 Q HA 0.492 4.832 4.340 0.001 0.000 0.260 218 Q C -1.058 175.038 176.000 0.160 0.000 0.974 218 Q CA -1.323 54.605 55.803 0.209 0.000 0.876 218 Q CB 2.429 31.235 28.738 0.114 0.000 1.297 218 Q HN 0.290 nan 8.270 nan 0.000 0.446 219 L N 4.241 125.480 121.223 0.026 0.000 2.287 219 L HA 0.227 4.568 4.340 0.001 0.000 0.280 219 L C -0.568 176.208 176.870 -0.156 0.000 1.055 219 L CA -0.181 54.527 54.840 -0.219 0.000 0.863 219 L CB -0.343 41.586 42.059 -0.218 0.000 1.245 219 L HN 0.771 nan 8.230 nan 0.000 0.432 220 N N 2.761 121.374 118.700 -0.145 0.000 2.693 220 N HA -0.151 4.589 4.740 0.001 0.000 0.250 220 N C 0.372 175.858 175.510 -0.040 0.000 1.033 220 N CA 1.366 54.367 53.050 -0.080 0.000 0.747 220 N CB -1.330 37.098 38.487 -0.099 0.000 0.964 220 N HN 0.981 nan 8.380 nan 0.000 0.540 221 G N -1.077 107.713 108.800 -0.017 0.000 2.070 221 G HA2 0.055 4.015 3.960 0.001 0.000 0.076 221 G HA3 0.055 4.015 3.960 0.001 0.000 0.076 221 G C -1.144 173.767 174.900 0.018 0.000 0.735 221 G CA -0.059 45.041 45.100 -0.001 0.000 1.158 221 G HN 0.667 nan 8.290 nan 0.000 0.393 222 E N 2.479 122.690 120.200 0.018 0.000 2.374 222 E HA 0.375 4.725 4.350 0.001 0.000 0.260 222 E C 0.071 176.704 176.600 0.056 0.000 1.101 222 E CA -0.190 56.229 56.400 0.032 0.000 0.907 222 E CB 0.751 30.466 29.700 0.024 0.000 1.014 222 E HN 0.642 nan 8.360 nan 0.000 0.427 223 E N -0.199 120.041 120.200 0.068 0.000 2.563 223 E HA 0.155 4.505 4.350 0.001 0.000 0.260 223 E C -0.378 176.288 176.600 0.111 0.000 1.391 223 E CA -0.327 56.133 56.400 0.100 0.000 1.079 223 E CB 0.262 30.013 29.700 0.085 0.000 0.984 223 E HN 0.233 nan 8.360 nan 0.000 0.563 224 L N 0.737 122.049 121.223 0.149 0.000 2.534 224 L HA 0.158 4.499 4.340 0.001 0.000 0.259 224 L C -0.153 176.798 176.870 0.135 0.000 1.108 224 L CA 0.141 55.070 54.840 0.148 0.000 0.905 224 L CB 1.207 43.392 42.059 0.210 0.000 1.138 224 L HN 0.370 nan 8.230 nan 0.000 0.475 225 T N 1.012 115.621 114.554 0.091 0.000 3.317 225 T HA 0.029 4.380 4.350 0.001 0.000 0.250 225 T C 0.769 175.507 174.700 0.064 0.000 1.106 225 T CA 0.175 62.320 62.100 0.074 0.000 0.986 225 T CB -0.394 68.503 68.868 0.048 0.000 1.010 225 T HN 0.435 nan 8.240 nan 0.000 0.560 226 Q N 2.552 122.395 119.800 0.072 0.000 2.465 226 Q HA -0.041 4.299 4.340 0.001 0.000 0.237 226 Q C -0.137 175.889 176.000 0.043 0.000 1.288 226 Q CA 0.360 56.196 55.803 0.054 0.000 0.888 226 Q CB -0.877 27.899 28.738 0.063 0.000 1.570 226 Q HN 0.409 nan 8.270 nan 0.000 0.532 227 D N 2.434 122.856 120.400 0.037 0.000 2.755 227 D HA -0.248 4.392 4.640 0.001 0.000 0.228 227 D C 0.044 176.367 176.300 0.038 0.000 1.172 227 D CA 0.658 54.677 54.000 0.032 0.000 0.630 227 D CB -0.485 40.328 40.800 0.022 0.000 1.040 227 D HN 0.625 nan 8.370 nan 0.000 0.418 228 M N 0.790 120.425 119.600 0.058 0.000 2.246 228 M HA 0.027 4.507 4.480 0.001 0.000 0.350 228 M C 0.198 176.555 176.300 0.095 0.000 1.406 228 M CA 0.363 55.714 55.300 0.084 0.000 1.089 228 M CB 0.599 33.289 32.600 0.150 0.000 1.782 228 M HN 0.135 nan 8.290 nan 0.000 0.457 229 E N 4.802 125.077 120.200 0.125 0.000 2.266 229 E HA 0.543 4.893 4.350 0.001 0.000 0.277 229 E C -1.387 175.317 176.600 0.174 0.000 1.018 229 E CA -0.745 55.745 56.400 0.150 0.000 0.840 229 E CB 0.954 30.783 29.700 0.216 0.000 1.082 229 E HN 0.619 nan 8.360 nan 0.000 0.395 230 L N 1.278 122.462 121.223 -0.066 0.000 2.656 230 L HA 0.702 5.042 4.340 0.001 0.000 0.252 230 L C -1.020 175.436 176.870 -0.690 0.000 1.129 230 L CA -1.098 53.502 54.840 -0.400 0.000 0.962 230 L CB 0.478 42.425 42.059 -0.187 0.000 1.565 230 L HN 0.268 nan 8.230 nan 0.000 0.389 231 V N -3.449 115.981 119.914 -0.807 0.000 3.007 231 V HA 0.640 4.760 4.120 0.001 0.000 0.311 231 V C -0.326 175.561 176.094 -0.345 0.000 1.120 231 V CA -0.574 61.358 62.300 -0.614 0.000 0.980 231 V CB 1.686 32.995 31.823 -0.856 0.000 1.033 231 V HN 1.061 nan 8.190 nan 0.000 0.429 232 E N 1.412 121.492 120.200 -0.201 0.000 2.415 232 E HA 0.144 4.494 4.350 0.001 0.000 0.262 232 E C -0.174 176.387 176.600 -0.066 0.000 1.038 232 E CA -0.081 56.256 56.400 -0.104 0.000 0.921 232 E CB 0.777 30.445 29.700 -0.055 0.000 0.950 232 E HN 0.886 nan 8.360 nan 0.000 0.438 233 T N 4.432 118.987 114.554 0.001 0.000 2.902 233 T HA 0.111 4.462 4.350 0.001 0.000 0.301 233 T C -0.255 174.540 174.700 0.158 0.000 1.012 233 T CA 0.115 62.283 62.100 0.113 0.000 1.151 233 T CB 0.165 69.123 68.868 0.149 0.000 0.946 233 T HN 0.368 nan 8.240 nan 0.000 0.542 234 R N 3.606 124.231 120.500 0.208 0.000 2.807 234 R HA 0.627 4.968 4.340 0.001 0.000 0.276 234 R C -3.029 173.407 176.300 0.225 0.000 0.979 234 R CA -2.417 53.808 56.100 0.208 0.000 0.928 234 R CB 0.544 30.910 30.300 0.111 0.000 1.191 234 R HN 0.275 nan 8.270 nan 0.000 0.471 235 P HA 0.092 nan 4.420 nan 0.000 0.286 235 P C -0.334 176.854 177.300 -0.187 0.000 1.269 235 P CA -0.338 62.600 63.100 -0.269 0.000 0.787 235 P CB 1.730 33.301 31.700 -0.215 0.000 0.920 236 A N 3.188 125.852 122.820 -0.262 0.000 2.119 236 A HA 0.268 4.588 4.320 0.001 0.000 0.216 236 A C 1.672 179.184 177.584 -0.119 0.000 1.152 236 A CA 1.317 53.276 52.037 -0.131 0.000 0.708 236 A CB -1.254 17.670 19.000 -0.126 0.000 0.805 236 A HN 0.703 nan 8.150 nan 0.000 0.460 237 G N -0.024 108.671 108.800 -0.175 0.000 2.194 237 G HA2 -0.264 3.696 3.960 0.001 0.000 0.236 237 G HA3 -0.264 3.696 3.960 0.001 0.000 0.236 237 G C 0.328 175.153 174.900 -0.125 0.000 0.987 237 G CA 0.790 45.816 45.100 -0.124 0.000 0.635 237 G HN 0.854 nan 8.290 nan 0.000 0.520 238 D N -0.330 119.979 120.400 -0.152 0.000 2.424 238 D HA 0.451 5.092 4.640 0.001 0.000 0.220 238 D C 1.674 177.877 176.300 -0.162 0.000 1.150 238 D CA 0.590 54.514 54.000 -0.127 0.000 0.831 238 D CB -0.251 40.490 40.800 -0.098 0.000 0.981 238 D HN 1.542 nan 8.370 nan 0.000 0.500 239 G N -0.003 108.658 108.800 -0.232 0.000 2.234 239 G HA2 -0.252 3.708 3.960 0.001 0.000 0.235 239 G HA3 -0.252 3.708 3.960 0.001 0.000 0.235 239 G C 0.523 175.226 174.900 -0.329 0.000 0.997 239 G CA 0.370 45.312 45.100 -0.263 0.000 0.623 239 G HN 0.843 nan 8.290 nan 0.000 0.514 240 T N -1.287 113.063 114.554 -0.340 0.000 2.923 240 T HA 0.802 5.153 4.350 0.001 0.000 0.281 240 T C -0.232 174.060 174.700 -0.681 0.000 0.995 240 T CA -0.745 61.180 62.100 -0.292 0.000 0.985 240 T CB 2.118 70.898 68.868 -0.147 0.000 1.114 240 T HN 0.428 nan 8.240 nan 0.000 0.548 241 F N -0.053 119.617 119.950 -0.467 0.000 2.579 241 F HA 0.604 5.132 4.527 0.000 0.000 0.324 241 F C 0.472 175.728 175.800 -0.905 0.000 1.058 241 F CA -0.925 56.720 58.000 -0.592 0.000 0.944 241 F CB 2.290 41.003 39.000 -0.479 0.000 1.245 241 F HN 0.620 nan 8.300 nan 0.000 0.477 242 Q N 0.914 120.625 119.800 -0.149 0.000 2.458 242 Q HA 0.750 5.090 4.340 0.001 0.000 0.282 242 Q C -1.404 174.785 176.000 0.314 0.000 1.106 242 Q CA -1.388 54.490 55.803 0.124 0.000 0.814 242 Q CB 3.636 32.514 28.738 0.233 0.000 1.425 242 Q HN 0.566 nan 8.270 nan 0.000 0.437 243 K N 0.815 121.435 120.400 0.366 0.000 2.675 243 K HA 0.366 4.686 4.320 0.001 0.000 0.280 243 K C -2.184 174.477 176.600 0.103 0.000 0.993 243 K CA -0.580 55.796 56.287 0.150 0.000 0.863 243 K CB 1.631 34.264 32.500 0.223 0.000 1.438 243 K HN 0.816 nan 8.250 nan 0.000 0.389 244 W N 1.132 122.326 121.300 -0.177 0.000 3.213 244 W HA 0.808 5.468 4.660 0.000 0.000 0.318 244 W C -2.018 174.387 176.519 -0.191 0.000 1.248 244 W CA -0.969 56.171 57.345 -0.341 0.000 1.187 244 W CB 1.291 30.159 29.460 -0.986 0.000 1.403 244 W HN 0.718 nan 8.180 nan 0.000 0.556 245 A N 2.099 125.175 122.820 0.427 0.000 2.414 245 A HA 0.823 5.143 4.320 0.001 0.000 0.306 245 A C -0.725 177.260 177.584 0.668 0.000 1.054 245 A CA -0.401 51.921 52.037 0.476 0.000 0.724 245 A CB 1.787 20.966 19.000 0.297 0.000 1.267 245 A HN 1.035 nan 8.150 nan 0.000 0.418 246 S N -0.112 115.900 115.700 0.519 0.000 2.627 246 S HA 0.896 5.366 4.470 0.001 0.000 0.283 246 S C -0.625 173.903 174.600 -0.120 0.000 1.127 246 S CA -0.126 58.180 58.200 0.176 0.000 0.863 246 S CB 1.332 64.554 63.200 0.037 0.000 1.121 246 S HN 2.126 nan 8.310 nan 0.000 0.479 247 V N -1.388 118.239 119.914 -0.477 0.000 3.087 247 V HA 0.830 4.951 4.120 0.001 0.000 0.306 247 V C -0.245 175.588 176.094 -0.436 0.000 1.187 247 V CA -0.961 61.060 62.300 -0.465 0.000 0.999 247 V CB 1.119 32.535 31.823 -0.678 0.000 1.049 247 V HN 1.400 nan 8.190 nan 0.000 0.431 248 V N 0.671 120.410 119.914 -0.291 0.000 2.455 248 V HA 0.798 4.918 4.120 0.001 0.000 0.273 248 V C -0.081 175.810 176.094 -0.339 0.000 1.045 248 V CA -0.214 61.942 62.300 -0.239 0.000 0.976 248 V CB 0.621 32.370 31.823 -0.123 0.000 0.993 248 V HN 0.798 nan 8.190 nan 0.000 0.475 249 V N 6.957 126.645 119.914 -0.377 0.000 2.588 249 V HA 0.485 4.605 4.120 0.001 0.000 0.304 249 V C -2.309 173.660 176.094 -0.208 0.000 1.042 249 V CA -1.779 60.248 62.300 -0.455 0.000 0.877 249 V CB 2.632 33.974 31.823 -0.801 0.000 0.996 249 V HN 0.826 nan 8.190 nan 0.000 0.425 250 P HA 0.087 nan 4.420 nan 0.000 0.265 250 P C 0.104 177.391 177.300 -0.022 0.000 1.222 250 P CA 0.017 63.099 63.100 -0.030 0.000 0.767 250 P CB 0.744 32.452 31.700 0.014 0.000 0.801 251 L N 3.570 124.789 121.223 -0.006 0.000 2.667 251 L HA -0.114 4.226 4.340 0.001 0.000 0.296 251 L C 1.627 178.499 176.870 0.002 0.000 1.252 251 L CA 1.860 56.712 54.840 0.021 0.000 0.891 251 L CB -0.468 41.612 42.059 0.034 0.000 1.141 251 L HN 0.837 nan 8.230 nan 0.000 0.501 252 G N 2.901 111.694 108.800 -0.011 0.000 2.550 252 G HA2 -0.314 3.646 3.960 0.001 0.000 0.233 252 G HA3 -0.314 3.646 3.960 0.001 0.000 0.233 252 G C 0.744 175.637 174.900 -0.013 0.000 1.170 252 G CA 0.279 45.361 45.100 -0.030 0.000 0.693 252 G HN 0.583 nan 8.290 nan 0.000 0.512 253 K N 2.943 123.355 120.400 0.020 0.000 2.968 253 K HA 0.179 4.499 4.320 0.001 0.000 0.249 253 K C 1.426 178.124 176.600 0.163 0.000 1.062 253 K CA 0.851 57.183 56.287 0.075 0.000 1.215 253 K CB -0.269 32.288 32.500 0.095 0.000 1.097 253 K HN 0.890 nan 8.250 nan 0.000 0.462 254 E N -0.366 119.886 120.200 0.086 0.000 4.111 254 E HA 0.072 4.422 4.350 0.001 0.000 0.312 254 E C 0.196 176.911 176.600 0.192 0.000 1.208 254 E CA -0.563 55.923 56.400 0.142 0.000 1.785 254 E CB 0.196 29.859 29.700 -0.061 0.000 1.660 254 E HN -0.149 nan 8.360 nan 0.000 0.734 255 Q N -0.166 119.752 119.800 0.197 0.000 2.306 255 Q HA -0.267 4.073 4.340 0.001 0.000 0.179 255 Q C 1.098 177.200 176.000 0.170 0.000 2.892 255 Q CA 2.374 58.285 55.803 0.180 0.000 0.250 255 Q CB -2.176 26.621 28.738 0.099 0.000 0.245 255 Q HN 0.907 nan 8.270 nan 0.000 0.415 256 N N 0.096 118.868 118.700 0.121 0.000 2.485 256 N HA -0.046 4.694 4.740 0.001 0.000 0.199 256 N C -0.445 175.024 175.510 -0.068 0.000 1.236 256 N CA 0.339 53.392 53.050 0.005 0.000 0.852 256 N CB -0.102 38.338 38.487 -0.078 0.000 1.018 256 N HN 0.347 nan 8.380 nan 0.000 0.457 257 Y N 1.153 121.538 120.300 0.141 0.000 2.345 257 Y HA 0.269 4.819 4.550 0.001 0.000 0.331 257 Y C 0.519 176.657 175.900 0.396 0.000 0.959 257 Y CA -0.786 57.461 58.100 0.245 0.000 1.204 257 Y CB 1.516 40.066 38.460 0.149 0.000 1.135 257 Y HN -0.020 nan 8.280 nan 0.000 0.477 258 T N -0.313 114.503 114.554 0.437 0.000 2.912 258 T HA 0.530 4.880 4.350 0.001 0.000 0.288 258 T C -0.670 173.993 174.700 -0.062 0.000 1.030 258 T CA -0.824 61.396 62.100 0.200 0.000 1.020 258 T CB 1.480 70.391 68.868 0.072 0.000 1.056 258 T HN 0.667 nan 8.240 nan 0.000 0.480 259 c N 3.021 121.349 118.600 -0.453 0.000 2.376 259 c HA 0.797 5.368 4.570 0.001 0.000 0.335 259 c C -0.382 173.451 174.090 -0.430 0.000 1.229 259 c CA -0.658 55.184 56.329 -0.813 0.000 1.867 259 c CB 0.207 42.006 42.510 -1.185 0.000 2.319 259 c HN 0.931 nan 8.230 nan 0.000 0.515 260 R N 4.156 124.431 120.500 -0.376 0.000 2.494 260 R HA 0.651 4.992 4.340 0.001 0.000 0.305 260 R C -1.508 174.558 176.300 -0.389 0.000 0.959 260 R CA -0.514 55.359 56.100 -0.379 0.000 0.864 260 R CB 1.806 31.930 30.300 -0.294 0.000 1.159 260 R HN 0.602 nan 8.270 nan 0.000 0.446 261 V N 4.804 124.436 119.914 -0.471 0.000 2.380 261 V HA 0.341 4.461 4.120 0.001 0.000 0.286 261 V C -1.119 174.771 176.094 -0.339 0.000 1.015 261 V CA -0.890 61.232 62.300 -0.297 0.000 0.834 261 V CB 0.819 32.526 31.823 -0.193 0.000 1.009 261 V HN 0.547 nan 8.190 nan 0.000 0.428 262 Y N 3.624 123.875 120.300 -0.083 0.000 2.342 262 Y HA 0.565 5.116 4.550 0.000 0.000 0.334 262 Y C 0.919 176.794 175.900 -0.042 0.000 1.067 262 Y CA -0.480 57.584 58.100 -0.059 0.000 1.128 262 Y CB 1.296 39.712 38.460 -0.073 0.000 1.200 262 Y HN 0.688 nan 8.280 nan 0.000 0.464 263 H N 1.133 120.199 119.070 -0.005 0.000 1.775 263 H HA 0.262 4.818 4.556 0.001 0.000 0.164 263 H C -0.531 174.763 175.328 -0.058 0.000 0.968 263 H CA 1.074 57.072 56.048 -0.082 0.000 1.007 263 H CB 1.253 30.926 29.762 -0.148 0.000 0.967 263 H HN 0.802 nan 8.280 nan 0.000 0.327 264 E N -1.456 118.814 120.200 0.118 0.000 5.682 264 E HA 0.052 4.403 4.350 0.001 0.000 0.534 264 E C -0.042 176.694 176.600 0.226 0.000 1.268 264 E CA 0.607 57.039 56.400 0.052 0.000 2.865 264 E CB -0.901 28.703 29.700 -0.159 0.000 0.833 264 E HN 0.605 nan 8.360 nan 0.000 0.281 265 G N 0.926 109.803 108.800 0.127 0.000 2.320 265 G HA2 -0.251 3.709 3.960 0.001 0.000 0.291 265 G HA3 -0.251 3.709 3.960 0.001 0.000 0.291 265 G C -0.158 174.806 174.900 0.107 0.000 0.994 265 G CA 1.041 46.216 45.100 0.124 0.000 0.760 265 G HN 0.490 nan 8.290 nan 0.000 0.514 266 L N -0.046 121.240 121.223 0.104 0.000 2.316 266 L HA 0.609 4.949 4.340 0.001 0.000 0.280 266 L C -0.469 176.424 176.870 0.038 0.000 1.006 266 L CA -2.097 52.779 54.840 0.060 0.000 0.836 266 L CB 1.489 43.587 42.059 0.066 0.000 1.221 266 L HN -0.118 nan 8.230 nan 0.000 0.418 267 P HA -0.204 nan 4.420 nan 0.000 0.221 267 P C -0.824 176.483 177.300 0.011 0.000 1.160 267 P CA 1.649 64.758 63.100 0.016 0.000 0.933 267 P CB 0.269 31.974 31.700 0.008 0.000 0.793 268 E N -3.073 117.125 120.200 -0.003 0.000 2.429 268 E HA 0.443 4.794 4.350 0.001 0.000 0.276 268 E C -2.822 173.746 176.600 -0.053 0.000 0.953 268 E CA -2.522 53.870 56.400 -0.013 0.000 0.787 268 E CB 0.569 30.258 29.700 -0.020 0.000 1.307 268 E HN -0.151 nan 8.360 nan 0.000 0.458 269 P HA 0.008 nan 4.420 nan 0.000 0.267 269 P C -0.810 176.341 177.300 -0.248 0.000 1.200 269 P CA 0.196 63.131 63.100 -0.274 0.000 0.772 269 P CB 0.422 31.814 31.700 -0.512 0.000 0.855 270 L N 2.017 123.078 121.223 -0.270 0.000 2.375 270 L HA 0.406 4.746 4.340 0.001 0.000 0.271 270 L C 0.480 177.214 176.870 -0.227 0.000 1.107 270 L CA 0.057 54.782 54.840 -0.192 0.000 0.806 270 L CB 0.741 42.710 42.059 -0.149 0.000 1.146 270 L HN 0.323 nan 8.230 nan 0.000 0.447 271 T N 3.535 117.996 114.554 -0.154 0.000 2.848 271 T HA 0.698 5.048 4.350 0.001 0.000 0.285 271 T C -0.455 174.184 174.700 -0.101 0.000 0.995 271 T CA -0.498 61.517 62.100 -0.142 0.000 0.970 271 T CB 1.547 70.357 68.868 -0.098 0.000 0.976 271 T HN 0.281 nan 8.240 nan 0.000 0.441 272 L N 2.789 123.940 121.223 -0.119 0.000 2.359 272 L HA 0.807 5.147 4.340 0.001 0.000 0.256 272 L C -0.258 176.609 176.870 -0.005 0.000 1.026 272 L CA -1.278 53.522 54.840 -0.067 0.000 0.828 272 L CB 2.144 44.149 42.059 -0.090 0.000 1.406 272 L HN 0.567 nan 8.230 nan 0.000 0.413 273 R N -0.260 120.288 120.500 0.080 0.000 3.176 273 R HA 0.370 4.711 4.340 0.001 0.000 0.247 273 R C -1.152 175.294 176.300 0.243 0.000 1.382 273 R CA -0.799 55.423 56.100 0.203 0.000 1.040 273 R CB 0.081 30.500 30.300 0.197 0.000 1.426 273 R HN 0.604 nan 8.270 nan 0.000 0.485 274 W N 0.000 121.371 121.300 0.119 0.000 2.388 274 W HA 0.000 4.660 4.660 0.001 0.000 0.303 274 W CA 0.000 57.401 57.345 0.094 0.000 1.226 274 W CB 0.000 29.492 29.460 0.054 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535