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 1yt5_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKIAILYREE REKEGEFLKE KISKEHEVIE FGEANAPGRV TADLIVVVGG DATA SEQUENCE DGTVLKAAKK AADGTPMVGF KAGRLGFLTS YTLDEIDRFL EDLRNWNFRE DATA SEQUENCE ETRWFIQIES ELGNHLALND VTLERDLSGK MVEIEVEVEH HSSMWFFADG DATA SEQUENCE VVISTPTGST AYSLSIGGPI IFPECEVLEI SPIAPQFFLT RSVVIPSNFK DATA SEQUENCE VVVESQRDIN MLVDGVLTGK TKRIEVKKSR RYVRILRPPE YDYVTVIRDK DATA SEQUENCE LGYGRR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.408 176.300 0.179 0.000 1.140 1 M CA 0.000 55.444 55.300 0.239 0.000 0.988 1 M CB 0.000 32.724 32.600 0.206 0.000 1.302 2 K N 2.810 123.280 120.400 0.116 0.000 2.253 2 K HA 0.718 5.038 4.320 0.000 0.000 0.277 2 K C -1.167 175.488 176.600 0.093 0.000 1.053 2 K CA -0.150 56.195 56.287 0.097 0.000 0.892 2 K CB 1.154 33.697 32.500 0.072 0.000 1.102 2 K HN 0.454 nan 8.250 nan 0.000 0.469 3 I N 2.351 122.979 120.570 0.097 0.000 2.465 3 I HA 0.349 4.519 4.170 0.000 0.000 0.291 3 I C -0.461 175.715 176.117 0.099 0.000 1.014 3 I CA -0.757 60.601 61.300 0.096 0.000 1.093 3 I CB 2.023 40.078 38.000 0.093 0.000 1.267 3 I HN 0.584 nan 8.210 nan 0.000 0.431 4 A N 7.643 130.519 122.820 0.093 0.000 2.317 4 A HA 0.822 5.142 4.320 0.000 0.000 0.327 4 A C -0.612 177.035 177.584 0.106 0.000 1.178 4 A CA -0.484 51.611 52.037 0.097 0.000 0.817 4 A CB 0.668 19.707 19.000 0.066 0.000 1.189 4 A HN 0.641 nan 8.150 nan 0.000 0.489 5 I N 2.802 123.466 120.570 0.157 0.000 2.406 5 I HA 0.367 4.537 4.170 0.000 0.000 0.290 5 I C -0.988 175.184 176.117 0.092 0.000 0.999 5 I CA -0.310 61.095 61.300 0.174 0.000 1.124 5 I CB 1.497 39.702 38.000 0.341 0.000 1.289 5 I HN 0.470 nan 8.210 nan 0.000 0.441 6 L N 7.309 128.546 121.223 0.024 0.000 2.356 6 L HA 0.496 4.836 4.340 0.000 0.000 0.277 6 L C -0.990 175.841 176.870 -0.065 0.000 0.996 6 L CA -0.887 53.888 54.840 -0.109 0.000 0.822 6 L CB 1.563 43.549 42.059 -0.123 0.000 1.256 6 L HN 0.493 nan 8.230 nan 0.000 0.413 7 Y N 0.606 120.811 120.300 -0.158 0.000 2.509 7 Y HA 0.696 5.246 4.550 0.000 0.000 0.341 7 Y C -0.017 175.821 175.900 -0.102 0.000 1.038 7 Y CA -1.486 56.539 58.100 -0.124 0.000 1.089 7 Y CB 0.900 39.270 38.460 -0.149 0.000 1.241 7 Y HN 0.552 nan 8.280 nan 0.000 0.468 8 R N 1.732 122.268 120.500 0.060 0.000 2.774 8 R HA 0.027 4.367 4.340 0.000 0.000 0.269 8 R C 0.988 177.337 176.300 0.082 0.000 1.068 8 R CA -0.153 55.955 56.100 0.013 0.000 1.180 8 R CB 0.565 30.884 30.300 0.032 0.000 1.077 8 R HN 1.001 nan 8.270 nan 0.000 0.513 9 E N 1.560 121.772 120.200 0.020 0.000 2.068 9 E HA -0.274 4.077 4.350 0.000 0.000 0.207 9 E C 1.421 178.090 176.600 0.115 0.000 1.032 9 E CA 2.134 58.564 56.400 0.051 0.000 0.839 9 E CB 0.083 29.791 29.700 0.014 0.000 0.758 9 E HN 0.612 nan 8.360 nan 0.000 0.457 10 E N -0.166 120.084 120.200 0.082 0.000 2.158 10 E HA -0.089 4.261 4.350 0.000 0.000 0.191 10 E C 1.860 178.496 176.600 0.059 0.000 0.982 10 E CA 0.253 56.691 56.400 0.062 0.000 0.823 10 E CB -0.192 29.532 29.700 0.040 0.000 0.766 10 E HN 0.017 nan 8.360 nan 0.000 0.468 11 R N 1.599 122.149 120.500 0.083 0.000 2.386 11 R HA -0.011 4.329 4.340 0.000 0.000 0.216 11 R C 1.702 177.957 176.300 -0.075 0.000 1.119 11 R CA 0.041 56.164 56.100 0.038 0.000 1.158 11 R CB -0.253 30.082 30.300 0.059 0.000 1.057 11 R HN 0.232 nan 8.270 nan 0.000 0.489 12 E N 0.824 120.921 120.200 -0.171 0.000 2.187 12 E HA -0.304 4.046 4.350 0.000 0.000 0.199 12 E C 1.066 177.491 176.600 -0.291 0.000 1.004 12 E CA 1.426 57.489 56.400 -0.562 0.000 0.813 12 E CB 0.205 29.703 29.700 -0.337 0.000 0.736 12 E HN 0.295 nan 8.360 nan 0.000 0.468 13 K N -0.140 120.190 120.400 -0.116 0.000 2.057 13 K HA -0.133 4.188 4.320 0.000 0.000 0.206 13 K C 2.040 178.632 176.600 -0.014 0.000 1.050 13 K CA 1.384 57.656 56.287 -0.024 0.000 0.935 13 K CB 0.076 32.594 32.500 0.030 0.000 0.715 13 K HN 0.141 nan 8.250 nan 0.000 0.439 14 E N -0.071 120.078 120.200 -0.084 0.000 2.106 14 E HA -0.114 4.236 4.350 0.000 0.000 0.192 14 E C 2.163 178.530 176.600 -0.387 0.000 0.984 14 E CA 1.195 57.423 56.400 -0.286 0.000 0.806 14 E CB -0.526 29.040 29.700 -0.223 0.000 0.750 14 E HN 0.389 nan 8.360 nan 0.000 0.458 15 G N 1.849 110.531 108.800 -0.197 0.000 2.446 15 G HA2 -0.309 3.651 3.960 0.000 0.000 0.217 15 G HA3 -0.309 3.651 3.960 0.000 0.000 0.217 15 G C 1.520 176.428 174.900 0.014 0.000 1.168 15 G CA 0.852 45.923 45.100 -0.049 0.000 0.771 15 G HN 0.281 nan 8.290 nan 0.000 0.551 16 E N -0.172 120.020 120.200 -0.012 0.000 2.058 16 E HA -0.148 4.202 4.350 0.000 0.000 0.194 16 E C 2.155 178.721 176.600 -0.056 0.000 0.997 16 E CA 1.400 57.754 56.400 -0.077 0.000 0.801 16 E CB -0.281 29.404 29.700 -0.025 0.000 0.746 16 E HN 0.623 nan 8.360 nan 0.000 0.450 17 F N 0.559 120.456 119.950 -0.089 0.000 2.325 17 F HA 0.003 4.530 4.527 0.000 0.000 0.299 17 F C 1.783 177.518 175.800 -0.107 0.000 1.090 17 F CA 0.673 58.620 58.000 -0.088 0.000 1.392 17 F CB -0.467 38.495 39.000 -0.063 0.000 1.053 17 F HN -0.093 nan 8.300 nan 0.000 0.521 18 L N 0.640 121.574 121.223 -0.480 0.000 2.083 18 L HA -0.188 4.152 4.340 0.000 0.000 0.209 18 L C 2.810 179.564 176.870 -0.194 0.000 1.083 18 L CA 1.675 56.269 54.840 -0.411 0.000 0.752 18 L CB -0.536 41.169 42.059 -0.591 0.000 0.899 18 L HN 0.256 nan 8.230 nan 0.000 0.433 19 K N 0.294 120.591 120.400 -0.171 0.000 2.057 19 K HA -0.253 4.067 4.320 0.000 0.000 0.206 19 K C 1.964 178.487 176.600 -0.128 0.000 1.050 19 K CA 1.839 58.015 56.287 -0.184 0.000 0.935 19 K CB 0.075 32.303 32.500 -0.453 0.000 0.715 19 K HN 0.385 nan 8.250 nan 0.000 0.439 20 E N 1.022 121.168 120.200 -0.090 0.000 2.072 20 E HA -0.180 4.170 4.350 0.000 0.000 0.191 20 E C 1.704 178.307 176.600 0.005 0.000 0.985 20 E CA 1.525 57.901 56.400 -0.040 0.000 0.801 20 E CB -0.054 29.637 29.700 -0.015 0.000 0.750 20 E HN 0.187 nan 8.360 nan 0.000 0.452 21 K N 0.211 120.633 120.400 0.038 0.000 2.026 21 K HA -0.050 4.270 4.320 0.000 0.000 0.208 21 K C 2.294 178.939 176.600 0.075 0.000 1.048 21 K CA 1.683 58.009 56.287 0.065 0.000 0.929 21 K CB -0.270 32.291 32.500 0.102 0.000 0.713 21 K HN 0.231 nan 8.250 nan 0.000 0.439 22 I N 1.003 121.616 120.570 0.072 0.000 2.361 22 I HA -0.239 3.931 4.170 0.000 0.000 0.251 22 I C 1.907 178.110 176.117 0.144 0.000 1.133 22 I CA 1.005 62.391 61.300 0.143 0.000 1.413 22 I CB -0.072 37.999 38.000 0.119 0.000 1.073 22 I HN 0.060 nan 8.210 nan 0.000 0.424 23 S N 0.269 116.008 115.700 0.065 0.000 2.481 23 S HA -0.102 4.368 4.470 0.000 0.000 0.231 23 S C 1.833 176.447 174.600 0.024 0.000 0.996 23 S CA 0.759 58.985 58.200 0.043 0.000 0.942 23 S CB -0.111 63.087 63.200 -0.004 0.000 0.768 23 S HN 0.379 nan 8.310 nan 0.000 0.520 24 K N 0.849 121.262 120.400 0.022 0.000 2.147 24 K HA -0.025 4.295 4.320 0.000 0.000 0.205 24 K C 1.934 178.510 176.600 -0.039 0.000 1.049 24 K CA 1.004 57.290 56.287 -0.002 0.000 0.936 24 K CB 0.038 32.542 32.500 0.007 0.000 0.722 24 K HN 0.350 nan 8.250 nan 0.000 0.446 25 E N -1.364 118.797 120.200 -0.065 0.000 2.453 25 E HA 0.056 4.406 4.350 0.000 0.000 0.211 25 E C 0.043 176.368 176.600 -0.459 0.000 0.897 25 E CA 0.039 56.285 56.400 -0.257 0.000 1.063 25 E CB 0.742 30.257 29.700 -0.308 0.000 1.080 25 E HN 0.234 nan 8.360 nan 0.000 0.512 26 H N -0.430 118.661 119.070 0.035 0.000 2.908 26 H HA 0.318 4.874 4.556 0.000 0.000 0.350 26 H C -0.903 174.448 175.328 0.039 0.000 1.217 26 H CA -0.610 55.466 56.048 0.047 0.000 1.168 26 H CB 1.518 31.324 29.762 0.073 0.000 1.891 26 H HN -0.059 nan 8.280 nan 0.000 0.566 27 E N 1.522 121.837 120.200 0.192 0.000 2.092 27 E HA 0.307 4.657 4.350 0.000 0.000 0.271 27 E C -1.012 175.651 176.600 0.105 0.000 0.919 27 E CA -0.632 55.835 56.400 0.111 0.000 0.760 27 E CB 1.010 30.759 29.700 0.082 0.000 1.106 27 E HN 0.206 nan 8.360 nan 0.000 0.408 28 V N 7.605 127.566 119.914 0.078 0.000 2.421 28 V HA 0.016 4.136 4.120 0.000 0.000 0.271 28 V C 1.159 177.297 176.094 0.073 0.000 1.031 28 V CA 0.377 62.721 62.300 0.074 0.000 1.032 28 V CB 0.046 31.890 31.823 0.034 0.000 1.009 28 V HN 0.706 nan 8.190 nan 0.000 0.477 29 I N 1.092 121.713 120.570 0.085 0.000 3.941 29 I HA 0.491 4.661 4.170 0.000 0.000 0.321 29 I C 0.662 176.832 176.117 0.087 0.000 1.284 29 I CA 0.462 61.806 61.300 0.074 0.000 1.226 29 I CB 0.399 38.438 38.000 0.064 0.000 1.045 29 I HN 0.577 nan 8.210 nan 0.000 0.420 30 E N 0.935 121.206 120.200 0.118 0.000 2.321 30 E HA 0.407 4.757 4.350 0.000 0.000 0.281 30 E C -2.095 174.647 176.600 0.237 0.000 0.910 30 E CA -0.701 55.781 56.400 0.136 0.000 0.770 30 E CB 2.564 32.312 29.700 0.081 0.000 1.225 30 E HN 0.126 nan 8.360 nan 0.000 0.417 31 F N 3.386 123.369 119.950 0.054 0.000 2.745 31 F HA 0.702 5.229 4.527 0.000 0.000 0.343 31 F C -0.572 175.314 175.800 0.143 0.000 1.196 31 F CA 0.090 58.150 58.000 0.100 0.000 1.021 31 F CB 1.430 40.484 39.000 0.090 0.000 1.297 31 F HN 0.548 nan 8.300 nan 0.000 0.486 32 G N 3.984 112.556 108.800 -0.379 0.000 2.489 32 G HA2 0.318 4.278 3.960 0.000 0.000 0.305 32 G HA3 0.318 4.278 3.960 0.000 0.000 0.305 32 G C -1.661 172.704 174.900 -0.892 0.000 1.311 32 G CA -0.932 43.895 45.100 -0.456 0.000 0.813 32 G HN 0.446 nan 8.290 nan 0.000 0.480 33 E N -0.255 119.461 120.200 -0.806 0.000 2.373 33 E HA 0.449 4.800 4.350 0.000 0.000 0.267 33 E C 1.193 177.523 176.600 -0.449 0.000 1.032 33 E CA 0.445 56.368 56.400 -0.795 0.000 0.889 33 E CB 1.568 30.989 29.700 -0.466 0.000 0.984 33 E HN 0.630 nan 8.360 nan 0.000 0.425 34 A N 3.789 126.384 122.820 -0.374 0.000 2.119 34 A HA -0.125 4.195 4.320 0.000 0.000 0.216 34 A C 1.249 178.745 177.584 -0.146 0.000 1.152 34 A CA 0.758 52.672 52.037 -0.206 0.000 0.708 34 A CB -0.216 18.692 19.000 -0.153 0.000 0.805 34 A HN 0.655 nan 8.150 nan 0.000 0.460 35 N N 1.065 119.672 118.700 -0.156 0.000 2.415 35 N HA 0.113 4.853 4.740 0.000 0.000 0.176 35 N C 0.908 176.359 175.510 -0.098 0.000 1.042 35 N CA 0.768 53.754 53.050 -0.106 0.000 0.902 35 N CB -0.585 37.846 38.487 -0.093 0.000 0.986 35 N HN 0.346 nan 8.380 nan 0.000 0.447 36 A N 3.116 125.860 122.820 -0.126 0.000 2.520 36 A HA 0.243 4.564 4.320 0.000 0.000 0.235 36 A C -1.955 175.582 177.584 -0.080 0.000 1.065 36 A CA -0.676 51.300 52.037 -0.102 0.000 0.764 36 A CB -0.331 18.594 19.000 -0.125 0.000 1.002 36 A HN 0.146 nan 8.150 nan 0.000 0.502 37 P HA 0.555 nan 4.420 nan 0.000 0.281 37 P C 0.040 177.311 177.300 -0.048 0.000 1.249 37 P CA 0.607 63.676 63.100 -0.051 0.000 0.810 37 P CB 1.284 32.959 31.700 -0.042 0.000 1.008 38 G N 0.628 109.401 108.800 -0.045 0.000 2.627 38 G HA2 -0.041 3.919 3.960 0.000 0.000 0.680 38 G HA3 -0.041 3.919 3.960 0.000 0.000 0.680 38 G C -0.999 173.878 174.900 -0.038 0.000 1.341 38 G CA -1.042 44.035 45.100 -0.038 0.000 0.835 38 G HN 0.552 nan 8.290 nan 0.000 0.643 39 R N -0.541 119.938 120.500 -0.034 0.000 2.590 39 R HA 0.456 4.796 4.340 0.000 0.000 0.274 39 R C 0.096 176.383 176.300 -0.021 0.000 1.061 39 R CA -0.127 55.955 56.100 -0.030 0.000 1.081 39 R CB 1.037 31.319 30.300 -0.030 0.000 0.984 39 R HN 0.382 nan 8.270 nan 0.000 0.448 40 V N 2.716 122.621 119.914 -0.016 0.000 2.407 40 V HA 0.245 4.365 4.120 0.000 0.000 0.291 40 V C -0.288 175.808 176.094 0.003 0.000 1.018 40 V CA -0.561 61.736 62.300 -0.005 0.000 0.842 40 V CB 1.998 33.817 31.823 -0.006 0.000 0.996 40 V HN 0.776 nan 8.190 nan 0.000 0.426 41 T N 4.479 119.039 114.554 0.009 0.000 2.797 41 T HA 0.869 5.219 4.350 0.000 0.000 0.279 41 T C -0.045 174.671 174.700 0.028 0.000 0.991 41 T CA -0.059 62.050 62.100 0.015 0.000 0.979 41 T CB 1.719 70.593 68.868 0.010 0.000 0.943 41 T HN 1.031 nan 8.240 nan 0.000 0.444 42 A N 2.449 125.291 122.820 0.037 0.000 2.515 42 A HA 0.634 4.954 4.320 0.000 0.000 0.299 42 A C 0.047 177.666 177.584 0.059 0.000 1.179 42 A CA -0.629 51.438 52.037 0.050 0.000 0.656 42 A CB 0.550 19.586 19.000 0.060 0.000 1.306 42 A HN 0.647 nan 8.150 nan 0.000 0.459 43 D N -1.282 119.162 120.400 0.072 0.000 2.224 43 D HA 0.269 4.910 4.640 0.000 0.000 0.205 43 D C -0.119 176.269 176.300 0.147 0.000 0.965 43 D CA 1.579 55.632 54.000 0.090 0.000 0.852 43 D CB 0.187 41.039 40.800 0.086 0.000 0.947 43 D HN 0.304 nan 8.370 nan 0.000 0.494 44 L N -0.044 121.257 121.223 0.131 0.000 2.592 44 L HA 0.408 4.748 4.340 0.000 0.000 0.258 44 L C -1.954 174.973 176.870 0.095 0.000 0.926 44 L CA -0.549 54.373 54.840 0.138 0.000 0.885 44 L CB 1.729 43.899 42.059 0.185 0.000 1.380 44 L HN -0.204 nan 8.230 nan 0.000 0.415 45 I N 4.646 125.259 120.570 0.070 0.000 2.378 45 I HA 0.534 4.704 4.170 0.000 0.000 0.291 45 I C -0.655 175.492 176.117 0.049 0.000 0.992 45 I CA -0.898 60.434 61.300 0.053 0.000 1.154 45 I CB 1.850 39.868 38.000 0.031 0.000 1.315 45 I HN 0.243 nan 8.210 nan 0.000 0.448 46 V N 7.354 127.303 119.914 0.059 0.000 2.394 46 V HA 0.390 4.510 4.120 0.000 0.000 0.282 46 V C -0.067 176.056 176.094 0.048 0.000 1.031 46 V CA -0.634 61.697 62.300 0.051 0.000 0.881 46 V CB 1.766 33.599 31.823 0.016 0.000 0.982 46 V HN 0.388 nan 8.190 nan 0.000 0.451 47 V N 5.736 125.690 119.914 0.067 0.000 2.448 47 V HA 0.503 4.623 4.120 0.000 0.000 0.295 47 V C -0.240 175.909 176.094 0.092 0.000 1.025 47 V CA -0.618 61.712 62.300 0.050 0.000 0.859 47 V CB 1.912 33.746 31.823 0.019 0.000 0.988 47 V HN 0.633 nan 8.190 nan 0.000 0.431 48 V N 3.678 123.631 119.914 0.065 0.000 2.435 48 V HA 1.037 5.157 4.120 0.000 0.000 0.290 48 V C 0.750 176.880 176.094 0.061 0.000 1.030 48 V CA 0.627 62.966 62.300 0.065 0.000 0.881 48 V CB 0.569 32.394 31.823 0.003 0.000 0.983 48 V HN 1.198 nan 8.190 nan 0.000 0.445 49 G N 3.095 111.930 108.800 0.058 0.000 2.152 49 G HA2 0.486 4.446 3.960 0.000 0.000 0.058 49 G HA3 0.486 4.446 3.960 0.000 0.000 0.058 49 G C -0.071 174.851 174.900 0.036 0.000 0.966 49 G CA 0.541 45.666 45.100 0.042 0.000 1.149 49 G HN 1.358 nan 8.290 nan 0.000 0.402 50 G N -1.371 107.444 108.800 0.025 0.000 2.815 50 G HA2 0.508 4.468 3.960 0.000 0.000 0.305 50 G HA3 0.508 4.468 3.960 0.000 0.000 0.305 50 G C -0.182 174.729 174.900 0.018 0.000 1.277 50 G CA 0.952 46.065 45.100 0.020 0.000 0.795 50 G HN 0.307 nan 8.290 nan 0.000 0.528 51 D N -0.093 120.323 120.400 0.026 0.000 2.117 51 D HA -0.036 4.604 4.640 0.000 0.000 0.197 51 D C 2.546 178.858 176.300 0.020 0.000 0.987 51 D CA 1.797 55.817 54.000 0.032 0.000 0.829 51 D CB -0.605 40.236 40.800 0.068 0.000 0.961 51 D HN 0.439 nan 8.370 nan 0.000 0.460 52 G N 0.188 108.999 108.800 0.019 0.000 2.513 52 G HA2 -0.323 3.637 3.960 0.000 0.000 0.219 52 G HA3 -0.323 3.637 3.960 0.000 0.000 0.219 52 G C 1.675 176.576 174.900 0.002 0.000 1.160 52 G CA 1.922 47.028 45.100 0.010 0.000 0.767 52 G HN 0.279 nan 8.290 nan 0.000 0.571 53 T N 0.759 115.313 114.554 -0.000 0.000 2.746 53 T HA -0.104 4.246 4.350 0.000 0.000 0.267 53 T C 2.502 177.196 174.700 -0.010 0.000 1.039 53 T CA 1.234 63.327 62.100 -0.012 0.000 1.142 53 T CB -0.368 68.496 68.868 -0.008 0.000 0.866 53 T HN 0.075 nan 8.240 nan 0.000 0.444 54 V N 1.610 121.522 119.914 -0.004 0.000 2.343 54 V HA -0.127 3.993 4.120 0.000 0.000 0.247 54 V C 2.413 178.509 176.094 0.004 0.000 1.051 54 V CA 1.390 63.685 62.300 -0.008 0.000 1.036 54 V CB -0.772 31.040 31.823 -0.020 0.000 0.654 54 V HN 0.363 nan 8.190 nan 0.000 0.451 55 L N 0.113 121.342 121.223 0.010 0.000 2.013 55 L HA -0.263 4.077 4.340 0.000 0.000 0.212 55 L C 2.607 179.510 176.870 0.054 0.000 1.073 55 L CA 2.051 56.910 54.840 0.032 0.000 0.753 55 L CB -0.380 41.695 42.059 0.025 0.000 0.890 55 L HN 0.268 nan 8.230 nan 0.000 0.432 56 K N -0.467 119.946 120.400 0.022 0.000 2.211 56 K HA -0.069 4.251 4.320 0.000 0.000 0.203 56 K C 2.002 178.605 176.600 0.004 0.000 1.050 56 K CA 1.066 57.359 56.287 0.009 0.000 0.945 56 K CB -0.270 32.218 32.500 -0.020 0.000 0.732 56 K HN 0.473 nan 8.250 nan 0.000 0.451 57 A N 1.654 124.475 122.820 0.002 0.000 1.930 57 A HA 0.049 4.369 4.320 0.000 0.000 0.215 57 A C 2.409 180.011 177.584 0.030 0.000 1.176 57 A CA 1.273 53.307 52.037 -0.004 0.000 0.632 57 A CB -0.531 18.460 19.000 -0.015 0.000 0.819 57 A HN 0.275 nan 8.150 nan 0.000 0.445 58 A N 0.080 122.942 122.820 0.070 0.000 1.978 58 A HA -0.201 4.119 4.320 0.000 0.000 0.220 58 A C 2.045 179.770 177.584 0.235 0.000 1.170 58 A CA 2.006 54.137 52.037 0.156 0.000 0.636 58 A CB -0.411 18.691 19.000 0.170 0.000 0.810 58 A HN 0.531 nan 8.150 nan 0.000 0.448 59 K N -0.610 119.873 120.400 0.138 0.000 2.211 59 K HA -0.058 4.262 4.320 0.000 0.000 0.203 59 K C 1.893 178.470 176.600 -0.038 0.000 1.050 59 K CA 1.425 57.711 56.287 -0.003 0.000 0.945 59 K CB -0.039 32.446 32.500 -0.027 0.000 0.732 59 K HN 0.444 nan 8.250 nan 0.000 0.451 60 K N 0.210 120.603 120.400 -0.011 0.000 2.262 60 K HA 0.142 4.462 4.320 0.000 0.000 0.200 60 K C 0.334 176.924 176.600 -0.017 0.000 1.049 60 K CA 0.131 56.402 56.287 -0.026 0.000 0.979 60 K CB 0.409 32.890 32.500 -0.031 0.000 0.773 60 K HN 0.030 nan 8.250 nan 0.000 0.474 61 A N 1.865 124.688 122.820 0.005 0.000 2.545 61 A HA 0.311 4.631 4.320 0.000 0.000 0.253 61 A C 0.124 177.702 177.584 -0.010 0.000 1.074 61 A CA -0.091 51.950 52.037 0.007 0.000 0.760 61 A CB -0.189 18.826 19.000 0.024 0.000 1.005 61 A HN 0.335 nan 8.150 nan 0.000 0.506 62 A N 4.856 127.667 122.820 -0.015 0.000 2.553 62 A HA 0.280 4.600 4.320 0.000 0.000 0.258 62 A C 0.477 178.033 177.584 -0.046 0.000 1.069 62 A CA 0.059 52.079 52.037 -0.028 0.000 0.767 62 A CB -0.331 18.659 19.000 -0.017 0.000 0.997 62 A HN 0.915 nan 8.150 nan 0.000 0.512 63 D N 2.504 122.857 120.400 -0.078 0.000 3.988 63 D HA 0.049 4.689 4.640 0.000 0.000 0.201 63 D C 1.132 177.361 176.300 -0.118 0.000 1.147 63 D CA 1.417 55.326 54.000 -0.151 0.000 0.749 63 D CB -0.185 40.533 40.800 -0.138 0.000 1.190 63 D HN 1.173 nan 8.370 nan 0.000 0.621 64 G N 2.745 111.459 108.800 -0.144 0.000 3.178 64 G HA2 -0.260 3.700 3.960 0.000 0.000 0.200 64 G HA3 -0.260 3.700 3.960 0.000 0.000 0.200 64 G C 0.373 175.283 174.900 0.016 0.000 1.831 64 G CA -0.079 45.005 45.100 -0.028 0.000 1.470 64 G HN 0.629 nan 8.290 nan 0.000 0.591 65 T N 5.811 120.373 114.554 0.014 0.000 2.656 65 T HA 0.394 4.744 4.350 0.000 0.000 0.263 65 T C -1.764 172.967 174.700 0.052 0.000 1.017 65 T CA 0.744 62.869 62.100 0.041 0.000 1.216 65 T CB 0.856 69.742 68.868 0.030 0.000 0.989 65 T HN 0.499 nan 8.240 nan 0.000 0.507 66 P HA 0.303 nan 4.420 nan 0.000 0.272 66 P C -0.507 176.806 177.300 0.023 0.000 1.223 66 P CA -0.443 62.700 63.100 0.070 0.000 0.784 66 P CB 0.783 32.571 31.700 0.147 0.000 0.923 67 M N 1.510 121.090 119.600 -0.032 0.000 2.591 67 M HA 0.522 5.002 4.480 0.000 0.000 0.306 67 M C -1.202 175.031 176.300 -0.113 0.000 1.190 67 M CA -1.003 54.269 55.300 -0.048 0.000 0.889 67 M CB 2.701 35.278 32.600 -0.039 0.000 1.728 67 M HN 0.122 nan 8.290 nan 0.000 0.458 68 V N 2.116 121.976 119.914 -0.090 0.000 2.655 68 V HA 0.811 4.931 4.120 0.000 0.000 0.301 68 V C -0.737 175.302 176.094 -0.092 0.000 1.082 68 V CA -0.219 62.000 62.300 -0.135 0.000 0.899 68 V CB 1.865 33.596 31.823 -0.154 0.000 1.014 68 V HN 0.901 nan 8.190 nan 0.000 0.429 69 G N 5.132 113.854 108.800 -0.130 0.000 2.367 69 G HA2 0.658 4.618 3.960 0.000 0.000 0.314 69 G HA3 0.658 4.618 3.960 0.000 0.000 0.314 69 G C -1.349 173.457 174.900 -0.158 0.000 1.130 69 G CA -0.393 44.668 45.100 -0.066 0.000 0.864 69 G HN 0.544 nan 8.290 nan 0.000 0.486 70 F N 0.234 120.131 119.950 -0.089 0.000 2.482 70 F HA 0.510 5.037 4.527 0.000 0.000 0.331 70 F C 0.422 176.195 175.800 -0.046 0.000 1.115 70 F CA -0.782 57.175 58.000 -0.071 0.000 0.955 70 F CB 2.834 41.750 39.000 -0.141 0.000 1.136 70 F HN 0.387 nan 8.300 nan 0.000 0.452 71 K N 2.260 122.731 120.400 0.119 0.000 2.221 71 K HA 0.799 5.119 4.320 0.000 0.000 0.258 71 K C -0.915 175.736 176.600 0.085 0.000 0.944 71 K CA -0.614 55.716 56.287 0.071 0.000 0.823 71 K CB 1.678 34.191 32.500 0.021 0.000 1.113 71 K HN 0.659 nan 8.250 nan 0.000 0.431 72 A N 3.571 126.429 122.820 0.063 0.000 2.671 72 A HA 0.569 4.889 4.320 0.000 0.000 0.306 72 A C 0.613 178.226 177.584 0.048 0.000 1.473 72 A CA 0.620 52.694 52.037 0.062 0.000 1.155 72 A CB -1.101 17.929 19.000 0.051 0.000 1.123 72 A HN 1.063 nan 8.150 nan 0.000 0.545 73 G N 2.300 111.129 108.800 0.050 0.000 2.113 73 G HA2 0.019 3.979 3.960 0.000 0.000 0.082 73 G HA3 0.019 3.979 3.960 0.000 0.000 0.082 73 G C -0.523 174.386 174.900 0.014 0.000 1.155 73 G CA -0.569 44.549 45.100 0.030 0.000 1.241 73 G HN 0.847 nan 8.290 nan 0.000 0.453 74 R N 0.312 120.807 120.500 -0.008 0.000 2.349 74 R HA 0.697 5.037 4.340 0.000 0.000 0.299 74 R C -0.074 176.190 176.300 -0.061 0.000 1.027 74 R CA -0.690 55.388 56.100 -0.037 0.000 0.958 74 R CB 1.387 31.661 30.300 -0.044 0.000 1.047 74 R HN 0.396 nan 8.270 nan 0.000 0.468 75 L N 1.650 122.818 121.223 -0.090 0.000 2.529 75 L HA 0.163 4.503 4.340 0.000 0.000 0.287 75 L C 0.633 177.398 176.870 -0.176 0.000 1.241 75 L CA 1.365 56.135 54.840 -0.117 0.000 0.857 75 L CB 0.536 42.505 42.059 -0.150 0.000 1.113 75 L HN 0.877 nan 8.230 nan 0.000 0.504 76 G N 2.427 111.140 108.800 -0.146 0.000 2.537 76 G HA2 0.399 4.359 3.960 0.000 0.000 0.308 76 G HA3 0.399 4.359 3.960 0.000 0.000 0.308 76 G C 0.235 175.037 174.900 -0.163 0.000 1.237 76 G CA -0.511 44.481 45.100 -0.180 0.000 0.968 76 G HN 0.557 nan 8.290 nan 0.000 0.481 77 F N -0.449 119.526 119.950 0.043 0.000 2.202 77 F HA -0.004 4.523 4.527 0.000 0.000 0.301 77 F C 2.293 178.115 175.800 0.036 0.000 1.082 77 F CA 1.083 59.144 58.000 0.102 0.000 1.313 77 F CB 0.064 39.114 39.000 0.082 0.000 1.024 77 F HN 0.146 nan 8.300 nan 0.000 0.495 78 L N -0.675 120.621 121.223 0.122 0.000 2.616 78 L HA 0.128 4.468 4.340 0.000 0.000 0.229 78 L C 0.785 177.607 176.870 -0.079 0.000 1.110 78 L CA 0.005 54.844 54.840 -0.002 0.000 0.884 78 L CB -0.428 41.633 42.059 0.003 0.000 1.115 78 L HN 0.061 nan 8.230 nan 0.000 0.481 79 T N -4.355 110.157 114.554 -0.071 0.000 2.927 79 T HA 0.392 4.742 4.350 0.000 0.000 0.281 79 T C 0.747 175.329 174.700 -0.196 0.000 0.998 79 T CA -0.533 61.494 62.100 -0.121 0.000 1.019 79 T CB 2.293 71.118 68.868 -0.071 0.000 1.061 79 T HN -0.105 nan 8.240 nan 0.000 0.518 80 S N -0.575 114.949 115.700 -0.295 0.000 2.619 80 S HA 0.292 4.762 4.470 0.000 0.000 0.238 80 S C -0.788 173.450 174.600 -0.604 0.000 1.068 80 S CA -0.192 57.733 58.200 -0.459 0.000 0.926 80 S CB 0.049 62.929 63.200 -0.533 0.000 0.864 80 S HN 0.739 nan 8.310 nan 0.000 0.493 81 Y N 0.952 120.988 120.300 -0.439 0.000 2.545 81 Y HA 0.550 5.100 4.550 0.000 0.000 0.348 81 Y C 0.324 176.056 175.900 -0.280 0.000 1.002 81 Y CA -0.958 56.890 58.100 -0.419 0.000 1.039 81 Y CB 1.137 39.140 38.460 -0.762 0.000 1.271 81 Y HN -0.208 nan 8.280 nan 0.000 0.467 82 T N 1.878 116.495 114.554 0.106 0.000 2.899 82 T HA 0.199 4.549 4.350 0.000 0.000 0.284 82 T C 1.030 175.914 174.700 0.307 0.000 1.004 82 T CA -0.469 61.724 62.100 0.156 0.000 1.043 82 T CB 0.672 69.606 68.868 0.110 0.000 1.013 82 T HN 0.608 nan 8.240 nan 0.000 0.518 83 L N 1.712 123.100 121.223 0.275 0.000 2.633 83 L HA -0.018 4.322 4.340 0.000 0.000 0.235 83 L C 2.149 179.198 176.870 0.299 0.000 1.163 83 L CA 0.997 55.995 54.840 0.262 0.000 0.859 83 L CB -0.159 41.978 42.059 0.130 0.000 0.973 83 L HN 0.729 nan 8.230 nan 0.000 0.451 84 D N -1.400 119.156 120.400 0.261 0.000 2.354 84 D HA -0.120 4.520 4.640 0.000 0.000 0.209 84 D C 1.005 177.445 176.300 0.232 0.000 1.015 84 D CA 0.287 54.425 54.000 0.230 0.000 0.867 84 D CB 0.061 40.955 40.800 0.157 0.000 0.933 84 D HN 0.417 nan 8.370 nan 0.000 0.520 85 E N 0.992 121.361 120.200 0.283 0.000 2.494 85 E HA 0.070 4.420 4.350 0.000 0.000 0.193 85 E C 2.143 178.939 176.600 0.326 0.000 1.074 85 E CA -0.185 56.395 56.400 0.300 0.000 0.867 85 E CB 0.271 30.189 29.700 0.363 0.000 0.924 85 E HN 0.485 nan 8.360 nan 0.000 0.502 86 I N 2.654 123.426 120.570 0.337 0.000 2.185 86 I HA -0.358 3.812 4.170 0.000 0.000 0.246 86 I C 2.331 178.603 176.117 0.257 0.000 1.088 86 I CA 1.541 63.029 61.300 0.313 0.000 1.347 86 I CB -1.101 37.014 38.000 0.193 0.000 1.041 86 I HN 0.172 nan 8.210 nan 0.000 0.415 87 D N 2.132 122.647 120.400 0.191 0.000 2.205 87 D HA -0.327 4.313 4.640 0.000 0.000 0.190 87 D C 2.141 178.515 176.300 0.124 0.000 1.002 87 D CA 1.952 56.033 54.000 0.136 0.000 0.848 87 D CB -0.788 40.079 40.800 0.111 0.000 0.975 87 D HN 0.362 nan 8.370 nan 0.000 0.449 88 R N -0.620 119.973 120.500 0.156 0.000 2.096 88 R HA -0.098 4.243 4.340 0.000 0.000 0.235 88 R C 2.522 178.890 176.300 0.112 0.000 1.127 88 R CA 1.130 57.322 56.100 0.153 0.000 0.968 88 R CB -0.460 29.979 30.300 0.232 0.000 0.861 88 R HN 0.256 nan 8.270 nan 0.000 0.440 89 F N 1.040 120.908 119.950 -0.136 0.000 2.075 89 F HA -0.165 4.362 4.527 0.000 0.000 0.297 89 F C 1.651 177.391 175.800 -0.100 0.000 1.113 89 F CA 1.513 59.261 58.000 -0.421 0.000 1.218 89 F CB -0.429 38.148 39.000 -0.704 0.000 0.984 89 F HN -0.063 nan 8.300 nan 0.000 0.472 90 L N 0.174 121.264 121.223 -0.223 0.000 2.131 90 L HA -0.201 4.139 4.340 0.000 0.000 0.210 90 L C 2.530 179.290 176.870 -0.183 0.000 1.092 90 L CA 1.610 56.298 54.840 -0.254 0.000 0.759 90 L CB -0.871 41.211 42.059 0.037 0.000 0.903 90 L HN 0.280 nan 8.230 nan 0.000 0.435 91 E N 0.324 120.459 120.200 -0.109 0.000 2.023 91 E HA -0.256 4.094 4.350 0.000 0.000 0.196 91 E C 1.767 178.257 176.600 -0.183 0.000 1.003 91 E CA 1.770 58.114 56.400 -0.092 0.000 0.809 91 E CB 0.043 29.723 29.700 -0.033 0.000 0.755 91 E HN 0.468 nan 8.360 nan 0.000 0.449 92 D N 0.691 120.932 120.400 -0.264 0.000 2.149 92 D HA -0.179 4.461 4.640 0.000 0.000 0.198 92 D C 2.030 177.894 176.300 -0.727 0.000 0.990 92 D CA 0.523 54.212 54.000 -0.518 0.000 0.839 92 D CB -0.327 40.156 40.800 -0.527 0.000 0.948 92 D HN 0.198 nan 8.370 nan 0.000 0.460 93 L N 0.516 121.409 121.223 -0.549 0.000 1.994 93 L HA -0.181 4.159 4.340 0.000 0.000 0.208 93 L C 2.606 179.473 176.870 -0.006 0.000 1.071 93 L CA 1.284 55.947 54.840 -0.295 0.000 0.745 93 L CB -0.158 41.593 42.059 -0.513 0.000 0.892 93 L HN -0.025 nan 8.230 nan 0.000 0.431 94 R N -0.148 120.349 120.500 -0.005 0.000 2.154 94 R HA -0.198 4.142 4.340 0.000 0.000 0.248 94 R C 1.204 177.535 176.300 0.052 0.000 1.155 94 R CA 1.893 58.034 56.100 0.068 0.000 0.979 94 R CB -0.010 30.301 30.300 0.018 0.000 0.869 94 R HN 0.470 nan 8.270 nan 0.000 0.452 95 N N -1.004 117.682 118.700 -0.024 0.000 2.205 95 N HA -0.063 4.677 4.740 0.000 0.000 0.201 95 N C -0.628 174.912 175.510 0.049 0.000 1.128 95 N CA 0.087 53.133 53.050 -0.007 0.000 0.867 95 N CB 0.179 38.630 38.487 -0.060 0.000 0.996 95 N HN 0.275 nan 8.380 nan 0.000 0.503 96 W N 2.063 123.236 121.300 -0.212 0.000 6.719 96 W HA -0.283 4.377 4.660 0.000 0.000 0.406 96 W C -0.352 175.949 176.519 -0.363 0.000 1.551 96 W CA 0.207 57.417 57.345 -0.225 0.000 1.103 96 W CB -1.600 27.875 29.460 0.024 0.000 2.735 96 W HN 0.071 nan 8.180 nan 0.000 1.586 97 N N 2.120 120.412 118.700 -0.680 0.000 2.895 97 N HA 0.291 5.031 4.740 0.000 0.000 0.277 97 N C -1.086 174.039 175.510 -0.642 0.000 1.185 97 N CA 0.593 53.355 53.050 -0.479 0.000 1.106 97 N CB -0.660 37.628 38.487 -0.333 0.000 1.422 97 N HN 0.073 nan 8.380 nan 0.000 0.521 98 F N 0.046 119.910 119.950 -0.142 0.000 2.565 98 F HA 0.421 4.948 4.527 0.000 0.000 0.313 98 F C 0.701 176.458 175.800 -0.072 0.000 1.091 98 F CA -1.319 56.574 58.000 -0.179 0.000 0.915 98 F CB 1.743 40.490 39.000 -0.422 0.000 1.208 98 F HN -0.100 nan 8.300 nan 0.000 0.453 99 R N 2.022 122.618 120.500 0.161 0.000 2.234 99 R HA 0.231 4.571 4.340 0.000 0.000 0.324 99 R C -0.754 175.575 176.300 0.049 0.000 1.054 99 R CA -0.294 55.859 56.100 0.088 0.000 0.912 99 R CB 0.792 31.123 30.300 0.052 0.000 1.030 99 R HN 0.692 nan 8.270 nan 0.000 0.455 100 E N 2.311 122.552 120.200 0.068 0.000 2.229 100 E HA 0.074 4.424 4.350 0.000 0.000 0.283 100 E C -0.867 175.736 176.600 0.005 0.000 1.030 100 E CA -0.085 56.343 56.400 0.046 0.000 0.836 100 E CB 1.337 31.106 29.700 0.114 0.000 1.068 100 E HN 0.422 nan 8.360 nan 0.000 0.401 101 E N 2.131 122.310 120.200 -0.034 0.000 2.266 101 E HA 0.361 4.711 4.350 0.000 0.000 0.268 101 E C -1.456 175.118 176.600 -0.044 0.000 0.879 101 E CA -0.627 55.736 56.400 -0.060 0.000 0.762 101 E CB 1.955 31.584 29.700 -0.117 0.000 1.199 101 E HN 0.393 nan 8.360 nan 0.000 0.422 102 T N 2.923 117.444 114.554 -0.055 0.000 2.861 102 T HA 0.540 4.891 4.350 0.000 0.000 0.287 102 T C -1.270 173.367 174.700 -0.106 0.000 1.003 102 T CA -0.783 61.299 62.100 -0.029 0.000 0.977 102 T CB 0.745 69.569 68.868 -0.073 0.000 0.996 102 T HN 0.324 nan 8.240 nan 0.000 0.448 103 R N 4.012 124.433 120.500 -0.131 0.000 2.532 103 R HA 0.365 4.705 4.340 0.000 0.000 0.297 103 R C -0.262 175.868 176.300 -0.284 0.000 0.984 103 R CA -0.694 55.199 56.100 -0.347 0.000 0.884 103 R CB 1.253 31.298 30.300 -0.425 0.000 1.182 103 R HN 0.752 nan 8.270 nan 0.000 0.442 104 W N 2.496 123.730 121.300 -0.110 0.000 2.237 104 W HA 0.429 5.089 4.660 0.000 0.000 0.335 104 W C -0.662 175.765 176.519 -0.153 0.000 1.230 104 W CA -0.810 56.511 57.345 -0.040 0.000 1.253 104 W CB -0.123 29.363 29.460 0.045 0.000 1.129 104 W HN 0.275 nan 8.180 nan 0.000 0.590 105 F N 1.864 122.045 119.950 0.384 0.000 2.362 105 F HA 0.421 4.948 4.527 0.000 0.000 0.311 105 F C 1.104 177.155 175.800 0.418 0.000 1.161 105 F CA -1.017 57.148 58.000 0.275 0.000 1.085 105 F CB 0.499 39.599 39.000 0.167 0.000 1.311 105 F HN 0.182 nan 8.300 nan 0.000 0.524 106 I N -0.763 120.110 120.570 0.504 0.000 2.707 106 I HA 0.583 4.753 4.170 0.000 0.000 0.309 106 I C -1.130 175.131 176.117 0.240 0.000 1.001 106 I CA -0.943 60.567 61.300 0.350 0.000 1.129 106 I CB 1.819 39.989 38.000 0.284 0.000 1.308 106 I HN 0.502 nan 8.210 nan 0.000 0.466 107 Q N 3.481 123.378 119.800 0.162 0.000 2.331 107 Q HA 0.662 5.002 4.340 0.000 0.000 0.267 107 Q C -1.597 174.458 176.000 0.092 0.000 1.006 107 Q CA -0.672 55.194 55.803 0.105 0.000 0.818 107 Q CB 2.196 30.978 28.738 0.074 0.000 1.276 107 Q HN 0.684 nan 8.270 nan 0.000 0.450 108 I N 3.229 123.857 120.570 0.096 0.000 2.418 108 I HA 0.275 4.445 4.170 0.000 0.000 0.287 108 I C -0.517 175.658 176.117 0.097 0.000 1.008 108 I CA -0.584 60.772 61.300 0.093 0.000 1.104 108 I CB 1.826 39.886 38.000 0.099 0.000 1.264 108 I HN 0.553 nan 8.210 nan 0.000 0.438 109 E N 5.761 126.001 120.200 0.065 0.000 2.202 109 E HA 0.855 5.206 4.350 0.000 0.000 0.272 109 E C -0.721 175.913 176.600 0.056 0.000 0.951 109 E CA -0.569 55.864 56.400 0.055 0.000 0.813 109 E CB 2.012 31.728 29.700 0.026 0.000 1.151 109 E HN 0.615 nan 8.360 nan 0.000 0.398 110 S N 1.333 117.070 115.700 0.061 0.000 2.636 110 S HA 0.136 4.606 4.470 0.000 0.000 0.266 110 S C 0.702 175.330 174.600 0.047 0.000 1.147 110 S CA -0.569 57.661 58.200 0.050 0.000 0.815 110 S CB 0.954 64.187 63.200 0.054 0.000 1.119 110 S HN 0.718 nan 8.310 nan 0.000 0.470 111 E N 0.103 120.324 120.200 0.035 0.000 2.217 111 E HA -0.251 4.099 4.350 0.000 0.000 0.219 111 E C 1.422 178.046 176.600 0.039 0.000 1.070 111 E CA 2.429 58.847 56.400 0.030 0.000 0.889 111 E CB -0.632 29.084 29.700 0.026 0.000 0.768 111 E HN 0.606 nan 8.360 nan 0.000 0.465 112 L N -1.037 120.226 121.223 0.067 0.000 2.552 112 L HA 0.110 4.450 4.340 0.000 0.000 0.227 112 L C 1.282 178.209 176.870 0.095 0.000 1.146 112 L CA 0.410 55.308 54.840 0.097 0.000 0.858 112 L CB 0.054 42.199 42.059 0.143 0.000 0.969 112 L HN 0.310 nan 8.230 nan 0.000 0.451 113 G N -0.438 108.398 108.800 0.060 0.000 2.255 113 G HA2 -0.142 3.818 3.960 0.000 0.000 0.216 113 G HA3 -0.142 3.818 3.960 0.000 0.000 0.216 113 G C -1.257 173.619 174.900 -0.039 0.000 1.307 113 G CA -0.789 44.292 45.100 -0.030 0.000 1.162 113 G HN 0.036 nan 8.290 nan 0.000 0.494 114 N N 0.824 119.418 118.700 -0.177 0.000 2.399 114 N HA 0.587 5.327 4.740 0.000 0.000 0.284 114 N C -1.364 173.974 175.510 -0.287 0.000 1.025 114 N CA -0.307 52.666 53.050 -0.128 0.000 0.885 114 N CB 1.532 39.966 38.487 -0.089 0.000 1.339 114 N HN 0.550 nan 8.380 nan 0.000 0.487 115 H N 0.447 119.505 119.070 -0.021 0.000 2.621 115 H HA 0.557 5.114 4.556 0.000 0.000 0.360 115 H C -0.249 175.061 175.328 -0.030 0.000 1.163 115 H CA -0.446 55.586 56.048 -0.027 0.000 1.194 115 H CB 1.991 31.746 29.762 -0.011 0.000 1.649 115 H HN 0.229 nan 8.280 nan 0.000 0.532 116 L N 1.337 122.592 121.223 0.052 0.000 2.334 116 L HA 0.772 5.112 4.340 0.000 0.000 0.276 116 L C -0.468 176.463 176.870 0.102 0.000 1.014 116 L CA -0.890 53.949 54.840 -0.002 0.000 0.815 116 L CB 1.588 43.478 42.059 -0.283 0.000 1.268 116 L HN 0.681 nan 8.230 nan 0.000 0.428 117 A N 2.241 125.193 122.820 0.220 0.000 2.422 117 A HA 0.554 4.874 4.320 0.000 0.000 0.302 117 A C -0.305 177.494 177.584 0.358 0.000 1.041 117 A CA -0.399 51.785 52.037 0.245 0.000 0.708 117 A CB 1.652 20.739 19.000 0.144 0.000 1.257 117 A HN 0.666 nan 8.150 nan 0.000 0.414 118 L N 1.466 122.848 121.223 0.266 0.000 2.416 118 L HA 0.188 4.528 4.340 0.000 0.000 0.216 118 L C 1.377 178.210 176.870 -0.062 0.000 1.098 118 L CA 1.483 56.336 54.840 0.022 0.000 0.840 118 L CB -0.185 41.805 42.059 -0.115 0.000 0.981 118 L HN 0.784 nan 8.230 nan 0.000 0.462 119 N N -0.709 117.990 118.700 -0.002 0.000 2.418 119 N HA 0.113 4.853 4.740 0.000 0.000 0.199 119 N C -0.531 174.979 175.510 -0.001 0.000 1.044 119 N CA 1.091 54.124 53.050 -0.028 0.000 0.943 119 N CB 0.305 38.787 38.487 -0.009 0.000 1.154 119 N HN 0.465 nan 8.380 nan 0.000 0.467 120 D N -2.110 118.307 120.400 0.030 0.000 2.725 120 D HA 0.351 4.991 4.640 0.000 0.000 0.292 120 D C -1.467 174.855 176.300 0.035 0.000 1.288 120 D CA -0.736 53.287 54.000 0.038 0.000 0.784 120 D CB 1.551 42.374 40.800 0.038 0.000 1.308 120 D HN -0.039 nan 8.370 nan 0.000 0.429 121 V N -1.003 118.930 119.914 0.031 0.000 2.808 121 V HA 0.785 4.906 4.120 0.000 0.000 0.308 121 V C -1.502 174.597 176.094 0.009 0.000 1.099 121 V CA 0.001 62.305 62.300 0.007 0.000 0.920 121 V CB 2.055 33.883 31.823 0.008 0.000 1.014 121 V HN 0.838 nan 8.190 nan 0.000 0.425 122 T N 7.656 122.204 114.554 -0.010 0.000 2.841 122 T HA 0.600 4.950 4.350 0.000 0.000 0.285 122 T C -0.764 173.922 174.700 -0.022 0.000 0.991 122 T CA -0.286 61.815 62.100 0.001 0.000 0.966 122 T CB 1.229 70.092 68.868 -0.009 0.000 0.962 122 T HN 0.602 nan 8.240 nan 0.000 0.438 123 L N 3.046 124.261 121.223 -0.013 0.000 2.295 123 L HA 0.721 5.061 4.340 0.000 0.000 0.285 123 L C 0.133 176.993 176.870 -0.016 0.000 1.035 123 L CA -0.531 54.297 54.840 -0.019 0.000 0.806 123 L CB 1.465 43.516 42.059 -0.013 0.000 1.214 123 L HN 0.635 nan 8.230 nan 0.000 0.426 124 E N 2.544 122.729 120.200 -0.025 0.000 2.343 124 E HA 0.276 4.627 4.350 0.000 0.000 0.286 124 E C -1.016 175.564 176.600 -0.033 0.000 0.915 124 E CA -0.900 55.484 56.400 -0.027 0.000 0.784 124 E CB 1.589 31.272 29.700 -0.029 0.000 1.251 124 E HN 0.603 nan 8.360 nan 0.000 0.407 125 R N 2.661 123.139 120.500 -0.037 0.000 2.861 125 R HA 0.167 4.507 4.340 0.000 0.000 0.268 125 R C -0.360 175.919 176.300 -0.034 0.000 1.027 125 R CA -0.274 55.804 56.100 -0.037 0.000 1.163 125 R CB 0.173 30.441 30.300 -0.053 0.000 1.060 125 R HN 0.277 nan 8.270 nan 0.000 0.483 126 D N 1.148 121.531 120.400 -0.028 0.000 2.390 126 D HA -0.050 4.590 4.640 0.000 0.000 0.236 126 D C 1.538 177.822 176.300 -0.027 0.000 1.189 126 D CA -0.044 53.941 54.000 -0.026 0.000 0.887 126 D CB 0.559 41.348 40.800 -0.019 0.000 1.198 126 D HN 0.497 nan 8.370 nan 0.000 0.444 127 L N 0.959 122.167 121.223 -0.025 0.000 2.089 127 L HA -0.259 4.081 4.340 0.000 0.000 0.213 127 L C 2.286 179.145 176.870 -0.018 0.000 1.079 127 L CA 1.634 56.461 54.840 -0.021 0.000 0.758 127 L CB -0.769 41.279 42.059 -0.018 0.000 0.891 127 L HN 0.365 nan 8.230 nan 0.000 0.433 128 S N -0.905 114.786 115.700 -0.016 0.000 2.527 128 S HA 0.075 4.545 4.470 0.000 0.000 0.222 128 S C 1.145 175.738 174.600 -0.012 0.000 0.985 128 S CA 0.092 58.285 58.200 -0.012 0.000 0.921 128 S CB -0.405 62.790 63.200 -0.008 0.000 0.772 128 S HN 0.326 nan 8.310 nan 0.000 0.529 129 G N 1.426 110.216 108.800 -0.017 0.000 2.507 129 G HA2 0.404 4.364 3.960 0.000 0.000 0.271 129 G HA3 0.404 4.364 3.960 0.000 0.000 0.271 129 G C -0.231 174.652 174.900 -0.028 0.000 1.189 129 G CA -0.756 44.334 45.100 -0.018 0.000 0.859 129 G HN 0.185 nan 8.290 nan 0.000 0.542 130 K N 0.234 120.623 120.400 -0.018 0.000 2.132 130 K HA 0.149 4.469 4.320 0.000 0.000 0.240 130 K C 0.863 177.397 176.600 -0.110 0.000 1.036 130 K CA -0.213 56.057 56.287 -0.029 0.000 0.888 130 K CB 0.633 33.152 32.500 0.032 0.000 1.071 130 K HN 0.408 nan 8.250 nan 0.000 0.502 131 M N 0.996 120.457 119.600 -0.233 0.000 2.219 131 M HA 0.002 4.482 4.480 0.000 0.000 0.307 131 M C -0.060 175.900 176.300 -0.567 0.000 1.116 131 M CA 0.013 54.983 55.300 -0.550 0.000 1.181 131 M CB 0.571 32.572 32.600 -0.998 0.000 1.410 131 M HN 0.290 nan 8.290 nan 0.000 0.454 132 V N -0.731 118.870 119.914 -0.522 0.000 2.735 132 V HA 0.445 4.565 4.120 0.000 0.000 0.310 132 V C -0.500 175.659 176.094 0.110 0.000 1.061 132 V CA -1.158 61.081 62.300 -0.102 0.000 0.913 132 V CB 1.623 33.448 31.823 0.002 0.000 1.005 132 V HN 0.829 nan 8.190 nan 0.000 0.428 133 E N 2.774 123.254 120.200 0.467 0.000 2.417 133 E HA 0.317 4.667 4.350 0.000 0.000 0.261 133 E C -1.003 175.809 176.600 0.353 0.000 1.000 133 E CA 0.025 56.729 56.400 0.508 0.000 0.919 133 E CB 0.478 30.447 29.700 0.448 0.000 0.955 133 E HN 0.648 nan 8.360 nan 0.000 0.455 134 I N 3.964 124.756 120.570 0.369 0.000 2.466 134 I HA 0.258 4.428 4.170 0.000 0.000 0.289 134 I C -0.191 175.987 176.117 0.101 0.000 1.026 134 I CA -0.662 60.775 61.300 0.228 0.000 1.078 134 I CB 1.840 39.966 38.000 0.210 0.000 1.249 134 I HN 0.505 nan 8.210 nan 0.000 0.429 135 E N 5.587 125.662 120.200 -0.207 0.000 2.133 135 E HA 0.498 4.848 4.350 0.000 0.000 0.274 135 E C -1.499 174.900 176.600 -0.335 0.000 0.930 135 E CA -0.597 55.372 56.400 -0.718 0.000 0.770 135 E CB 2.087 31.117 29.700 -1.116 0.000 1.104 135 E HN 0.369 nan 8.360 nan 0.000 0.403 136 V N 4.704 124.460 119.914 -0.263 0.000 2.384 136 V HA 0.269 4.390 4.120 0.000 0.000 0.287 136 V C -0.161 175.860 176.094 -0.122 0.000 1.020 136 V CA -0.618 61.633 62.300 -0.082 0.000 0.850 136 V CB 1.390 33.283 31.823 0.116 0.000 0.987 136 V HN 0.684 nan 8.190 nan 0.000 0.436 137 E N 4.601 124.751 120.200 -0.084 0.000 2.207 137 E HA 0.446 4.796 4.350 0.000 0.000 0.250 137 E C -1.174 175.425 176.600 -0.000 0.000 0.890 137 E CA -0.478 55.892 56.400 -0.050 0.000 0.749 137 E CB 1.793 31.454 29.700 -0.066 0.000 1.193 137 E HN 0.505 nan 8.360 nan 0.000 0.423 138 V N 4.333 124.273 119.914 0.043 0.000 2.715 138 V HA -0.050 4.070 4.120 0.000 0.000 0.299 138 V C 1.565 177.687 176.094 0.046 0.000 1.054 138 V CA 0.228 62.576 62.300 0.080 0.000 1.077 138 V CB 1.019 32.918 31.823 0.127 0.000 0.972 138 V HN 0.968 nan 8.190 nan 0.000 0.484 139 E N 3.282 123.435 120.200 -0.079 0.000 3.022 139 E HA -0.342 4.008 4.350 0.000 0.000 0.210 139 E C 1.472 177.836 176.600 -0.392 0.000 0.881 139 E CA 3.012 59.188 56.400 -0.372 0.000 1.524 139 E CB -0.607 28.578 29.700 -0.858 0.000 1.544 139 E HN 0.906 nan 8.360 nan 0.000 0.432 140 H N -1.454 117.491 119.070 -0.209 0.000 2.648 140 H HA 0.166 4.722 4.556 0.000 0.000 0.265 140 H C 0.829 176.005 175.328 -0.253 0.000 0.961 140 H CA 0.455 56.338 56.048 -0.274 0.000 1.185 140 H CB -0.026 29.462 29.762 -0.457 0.000 1.449 140 H HN 0.309 nan 8.280 nan 0.000 0.523 141 H N 1.515 120.610 119.070 0.041 0.000 2.309 141 H HA 0.134 4.690 4.556 0.000 0.000 0.341 141 H C 0.939 176.282 175.328 0.026 0.000 1.677 141 H CA 0.318 56.393 56.048 0.045 0.000 1.440 141 H CB 0.841 30.639 29.762 0.061 0.000 1.693 141 H HN 0.197 nan 8.280 nan 0.000 0.608 142 S N -0.326 115.473 115.700 0.165 0.000 2.707 142 S HA 0.303 4.773 4.470 0.000 0.000 0.276 142 S C 0.034 174.684 174.600 0.084 0.000 1.179 142 S CA -0.959 57.305 58.200 0.107 0.000 0.992 142 S CB 1.206 64.470 63.200 0.106 0.000 1.030 142 S HN 0.485 nan 8.310 nan 0.000 0.554 143 S N 0.562 116.294 115.700 0.053 0.000 2.585 143 S HA 0.464 4.934 4.470 0.000 0.000 0.277 143 S C -0.239 174.304 174.600 -0.095 0.000 1.241 143 S CA -0.607 57.540 58.200 -0.088 0.000 1.041 143 S CB 0.419 63.445 63.200 -0.290 0.000 0.987 143 S HN 0.650 nan 8.310 nan 0.000 0.512 144 M N 2.007 121.488 119.600 -0.197 0.000 2.300 144 M HA 0.401 4.881 4.480 0.000 0.000 0.348 144 M C -1.479 174.507 176.300 -0.523 0.000 1.151 144 M CA -0.131 55.025 55.300 -0.240 0.000 1.046 144 M CB 1.081 33.612 32.600 -0.114 0.000 1.647 144 M HN 0.624 nan 8.290 nan 0.000 0.451 145 W N 2.944 123.935 121.300 -0.515 0.000 2.702 145 W HA 0.643 5.303 4.660 0.000 0.000 0.331 145 W C -1.417 174.658 176.519 -0.740 0.000 1.049 145 W CA -0.187 56.913 57.345 -0.408 0.000 1.230 145 W CB 1.239 30.598 29.460 -0.168 0.000 1.408 145 W HN 0.362 nan 8.180 nan 0.000 0.492 146 F N 2.314 122.474 119.950 0.349 0.000 2.588 146 F HA 0.472 4.999 4.527 0.000 0.000 0.310 146 F C -0.981 175.025 175.800 0.343 0.000 1.082 146 F CA -1.213 56.956 58.000 0.282 0.000 0.929 146 F CB 1.344 40.437 39.000 0.155 0.000 1.254 146 F HN 0.010 nan 8.300 nan 0.000 0.455 147 F N 2.473 122.601 119.950 0.296 0.000 2.388 147 F HA 0.826 5.353 4.527 0.000 0.000 0.358 147 F C -0.239 175.622 175.800 0.101 0.000 1.122 147 F CA -0.739 57.357 58.000 0.159 0.000 1.056 147 F CB 0.499 39.542 39.000 0.072 0.000 1.155 147 F HN 0.653 nan 8.300 nan 0.000 0.461 148 A N 4.387 127.051 122.820 -0.261 0.000 2.536 148 A HA 0.424 4.744 4.320 0.000 0.000 0.293 148 A C -0.120 177.320 177.584 -0.239 0.000 1.119 148 A CA -0.620 51.310 52.037 -0.179 0.000 0.654 148 A CB 0.640 19.613 19.000 -0.046 0.000 1.291 148 A HN 0.445 nan 8.150 nan 0.000 0.439 149 D N -0.343 119.966 120.400 -0.153 0.000 2.224 149 D HA 0.381 5.021 4.640 0.000 0.000 0.205 149 D C 0.994 177.250 176.300 -0.073 0.000 0.965 149 D CA 2.316 56.249 54.000 -0.111 0.000 0.852 149 D CB 0.381 41.142 40.800 -0.064 0.000 0.947 149 D HN 1.171 nan 8.370 nan 0.000 0.494 150 G N -1.805 106.956 108.800 -0.066 0.000 2.351 150 G HA2 0.345 4.305 3.960 0.000 0.000 0.279 150 G HA3 0.345 4.305 3.960 0.000 0.000 0.279 150 G C -1.847 173.012 174.900 -0.068 0.000 1.297 150 G CA -0.466 44.608 45.100 -0.043 0.000 0.886 150 G HN -0.019 nan 8.290 nan 0.000 0.493 151 V N -0.753 119.130 119.914 -0.051 0.000 2.971 151 V HA 0.720 4.840 4.120 0.000 0.000 0.309 151 V C -0.519 175.559 176.094 -0.027 0.000 1.130 151 V CA -0.743 61.507 62.300 -0.084 0.000 0.964 151 V CB 1.929 33.695 31.823 -0.095 0.000 1.029 151 V HN 0.899 nan 8.190 nan 0.000 0.427 152 V N 4.492 124.386 119.914 -0.032 0.000 2.495 152 V HA 0.550 4.670 4.120 0.000 0.000 0.298 152 V C -0.423 175.668 176.094 -0.005 0.000 1.031 152 V CA -0.426 61.883 62.300 0.015 0.000 0.871 152 V CB 1.861 33.715 31.823 0.052 0.000 0.988 152 V HN 0.656 nan 8.190 nan 0.000 0.432 153 I N 3.783 124.362 120.570 0.015 0.000 2.362 153 I HA 0.511 4.681 4.170 0.000 0.000 0.289 153 I C 0.033 176.173 176.117 0.039 0.000 0.994 153 I CA 0.030 61.344 61.300 0.024 0.000 1.158 153 I CB 1.765 39.785 38.000 0.034 0.000 1.315 153 I HN 0.649 nan 8.210 nan 0.000 0.451 154 S N 4.337 120.058 115.700 0.034 0.000 2.568 154 S HA 0.660 5.130 4.470 0.000 0.000 0.293 154 S C -0.111 174.514 174.600 0.040 0.000 1.089 154 S CA -0.480 57.735 58.200 0.025 0.000 0.945 154 S CB 1.807 65.003 63.200 -0.006 0.000 1.077 154 S HN 0.712 nan 8.310 nan 0.000 0.485 155 T N 1.569 116.123 114.554 -0.000 0.000 2.824 155 T HA 0.479 4.829 4.350 0.000 0.000 0.277 155 T C -2.034 172.583 174.700 -0.139 0.000 0.975 155 T CA -1.482 60.573 62.100 -0.075 0.000 0.966 155 T CB 0.297 68.986 68.868 -0.297 0.000 1.054 155 T HN 0.367 nan 8.240 nan 0.000 0.533 156 P HA -0.090 nan 4.420 nan 0.000 0.216 156 P C 1.641 178.806 177.300 -0.225 0.000 1.153 156 P CA 1.277 64.268 63.100 -0.182 0.000 0.858 156 P CB -0.307 31.271 31.700 -0.203 0.000 0.789 157 T N -0.991 113.384 114.554 -0.298 0.000 2.674 157 T HA -0.112 4.238 4.350 0.000 0.000 0.265 157 T C 1.974 176.551 174.700 -0.206 0.000 1.039 157 T CA 1.896 63.840 62.100 -0.261 0.000 1.150 157 T CB -1.334 67.361 68.868 -0.289 0.000 0.864 157 T HN 0.205 nan 8.240 nan 0.000 0.427 158 G N 1.084 109.787 108.800 -0.162 0.000 2.679 158 G HA2 -0.116 3.844 3.960 0.000 0.000 0.212 158 G HA3 -0.116 3.844 3.960 0.000 0.000 0.212 158 G C 1.741 176.581 174.900 -0.100 0.000 1.137 158 G CA 1.041 46.080 45.100 -0.101 0.000 0.787 158 G HN 0.611 nan 8.290 nan 0.000 0.534 159 S N 0.795 116.419 115.700 -0.127 0.000 2.465 159 S HA -0.146 4.324 4.470 0.000 0.000 0.241 159 S C 2.101 176.614 174.600 -0.145 0.000 1.000 159 S CA 1.937 60.068 58.200 -0.116 0.000 0.964 159 S CB -0.586 62.552 63.200 -0.103 0.000 0.763 159 S HN 0.420 nan 8.310 nan 0.000 0.512 160 T N -2.130 112.300 114.554 -0.206 0.000 3.086 160 T HA 0.707 5.057 4.350 0.000 0.000 0.250 160 T C 0.959 175.591 174.700 -0.113 0.000 1.074 160 T CA 0.127 62.083 62.100 -0.239 0.000 0.988 160 T CB 0.210 68.745 68.868 -0.555 0.000 0.988 160 T HN 0.545 nan 8.240 nan 0.000 0.530 161 A N 0.900 123.682 122.820 -0.064 0.000 3.699 161 A HA 0.551 4.871 4.320 0.000 0.000 0.167 161 A C 1.357 178.979 177.584 0.062 0.000 1.780 161 A CA -0.326 51.723 52.037 0.019 0.000 1.483 161 A CB -1.095 17.924 19.000 0.031 0.000 1.720 161 A HN 0.168 nan 8.150 nan 0.000 0.671 162 Y N 1.290 121.566 120.300 -0.039 0.000 2.193 162 Y HA -0.212 4.338 4.550 0.000 0.000 0.285 162 Y C 2.759 178.633 175.900 -0.043 0.000 1.166 162 Y CA 1.948 60.027 58.100 -0.036 0.000 1.181 162 Y CB -0.496 37.944 38.460 -0.035 0.000 0.976 162 Y HN 0.359 nan 8.280 nan 0.000 0.520 163 S N -0.189 115.449 115.700 -0.103 0.000 2.382 163 S HA -0.189 4.281 4.470 0.000 0.000 0.228 163 S C 1.944 176.430 174.600 -0.189 0.000 1.027 163 S CA 1.349 59.442 58.200 -0.179 0.000 0.991 163 S CB -0.605 62.536 63.200 -0.098 0.000 0.823 163 S HN 0.476 nan 8.310 nan 0.000 0.469 164 L N 1.332 122.471 121.223 -0.140 0.000 2.109 164 L HA 0.075 4.415 4.340 0.000 0.000 0.207 164 L C 2.158 178.958 176.870 -0.117 0.000 1.086 164 L CA 1.273 56.043 54.840 -0.117 0.000 0.760 164 L CB -0.631 41.369 42.059 -0.097 0.000 0.910 164 L HN 0.099 nan 8.230 nan 0.000 0.437 165 S N -0.081 115.537 115.700 -0.136 0.000 2.420 165 S HA -0.124 4.346 4.470 0.000 0.000 0.237 165 S C 1.566 176.049 174.600 -0.194 0.000 1.023 165 S CA 1.730 59.850 58.200 -0.134 0.000 0.991 165 S CB -0.531 62.598 63.200 -0.118 0.000 0.792 165 S HN 0.677 nan 8.310 nan 0.000 0.488 166 I N -3.823 116.576 120.570 -0.285 0.000 4.009 166 I HA 0.576 4.746 4.170 0.000 0.000 0.331 166 I C 0.998 177.020 176.117 -0.158 0.000 1.462 166 I CA 0.195 61.340 61.300 -0.257 0.000 1.117 166 I CB 0.414 38.165 38.000 -0.416 0.000 1.091 166 I HN 0.205 nan 8.210 nan 0.000 0.410 167 G N 0.736 109.464 108.800 -0.119 0.000 2.229 167 G HA2 -0.156 3.804 3.960 0.000 0.000 0.189 167 G HA3 -0.156 3.804 3.960 0.000 0.000 0.189 167 G C 0.635 175.494 174.900 -0.068 0.000 1.000 167 G CA -0.420 44.637 45.100 -0.072 0.000 0.663 167 G HN 0.774 nan 8.290 nan 0.000 0.493 168 G N 0.879 109.622 108.800 -0.095 0.000 2.636 168 G HA2 0.547 4.507 3.960 0.000 0.000 0.246 168 G HA3 0.547 4.507 3.960 0.000 0.000 0.246 168 G C -1.438 173.416 174.900 -0.076 0.000 1.216 168 G CA -0.099 44.951 45.100 -0.084 0.000 0.854 168 G HN 0.304 nan 8.290 nan 0.000 0.572 169 P HA 0.242 nan 4.420 nan 0.000 0.276 169 P C -0.151 177.089 177.300 -0.099 0.000 1.244 169 P CA -0.403 62.652 63.100 -0.075 0.000 0.801 169 P CB 1.224 32.895 31.700 -0.049 0.000 1.006 170 I N 2.277 122.764 120.570 -0.138 0.000 2.421 170 I HA 0.128 4.298 4.170 0.000 0.000 0.291 170 I C 0.555 176.689 176.117 0.029 0.000 1.089 170 I CA 0.016 61.251 61.300 -0.109 0.000 1.354 170 I CB -0.257 37.615 38.000 -0.212 0.000 1.413 170 I HN 0.103 nan 8.210 nan 0.000 0.513 171 I N 6.824 127.416 120.570 0.036 0.000 2.354 171 I HA 0.259 4.429 4.170 0.000 0.000 0.292 171 I C -0.065 176.161 176.117 0.182 0.000 0.989 171 I CA -0.611 60.742 61.300 0.087 0.000 1.188 171 I CB 0.918 38.923 38.000 0.008 0.000 1.342 171 I HN 0.259 nan 8.210 nan 0.000 0.457 172 F N 8.185 128.099 119.950 -0.059 0.000 2.518 172 F HA 0.161 4.688 4.527 0.000 0.000 0.359 172 F C -1.024 174.613 175.800 -0.271 0.000 1.118 172 F CA -1.829 56.071 58.000 -0.167 0.000 1.287 172 F CB 0.132 39.064 39.000 -0.113 0.000 1.132 172 F HN 0.396 nan 8.300 nan 0.000 0.587 173 P HA -0.136 nan 4.420 nan 0.000 0.226 173 P C 0.391 177.567 177.300 -0.207 0.000 1.153 173 P CA 1.228 64.132 63.100 -0.327 0.000 0.777 173 P CB 0.200 31.633 31.700 -0.446 0.000 0.794 174 E N -1.030 119.103 120.200 -0.112 0.000 2.478 174 E HA 0.020 4.370 4.350 0.000 0.000 0.194 174 E C 0.579 177.199 176.600 0.034 0.000 1.045 174 E CA -0.014 56.366 56.400 -0.033 0.000 0.868 174 E CB -0.675 29.020 29.700 -0.008 0.000 0.885 174 E HN 0.235 nan 8.360 nan 0.000 0.505 175 C N 2.425 121.749 119.300 0.040 0.000 2.644 175 C HA 0.127 4.587 4.460 0.000 0.000 0.417 175 C C 0.847 175.923 174.990 0.143 0.000 1.304 175 C CA -0.617 58.439 59.018 0.064 0.000 2.035 175 C CB 0.146 27.911 27.740 0.043 0.000 2.673 175 C HN 0.261 nan 8.230 nan 0.000 0.602 176 E N 2.055 122.327 120.200 0.119 0.000 2.201 176 E HA 0.317 4.667 4.350 0.000 0.000 0.272 176 E C -0.092 176.558 176.600 0.082 0.000 1.228 176 E CA 0.124 56.611 56.400 0.146 0.000 1.305 176 E CB 0.318 30.044 29.700 0.044 0.000 1.381 176 E HN 0.642 nan 8.360 nan 0.000 0.475 177 V N -1.737 118.282 119.914 0.174 0.000 3.159 177 V HA 0.632 4.752 4.120 0.000 0.000 0.308 177 V C -0.512 175.695 176.094 0.189 0.000 1.190 177 V CA -1.108 61.245 62.300 0.090 0.000 1.037 177 V CB 2.296 34.136 31.823 0.029 0.000 1.060 177 V HN 0.146 nan 8.190 nan 0.000 0.437 178 L N 1.522 122.806 121.223 0.101 0.000 2.319 178 L HA 0.747 5.087 4.340 0.000 0.000 0.267 178 L C -0.304 176.599 176.870 0.054 0.000 1.011 178 L CA -0.429 54.483 54.840 0.121 0.000 0.818 178 L CB 2.066 44.194 42.059 0.114 0.000 1.316 178 L HN 0.950 nan 8.230 nan 0.000 0.432 179 E N 1.942 122.169 120.200 0.045 0.000 2.238 179 E HA 0.584 4.934 4.350 0.000 0.000 0.267 179 E C -1.647 174.955 176.600 0.004 0.000 0.887 179 E CA -0.627 55.780 56.400 0.011 0.000 0.769 179 E CB 2.161 31.857 29.700 -0.007 0.000 1.187 179 E HN 0.471 nan 8.360 nan 0.000 0.416 180 I N 2.806 123.369 120.570 -0.011 0.000 2.418 180 I HA 0.276 4.446 4.170 0.000 0.000 0.287 180 I C -0.878 175.192 176.117 -0.078 0.000 1.008 180 I CA -0.593 60.689 61.300 -0.030 0.000 1.104 180 I CB 2.049 40.047 38.000 -0.005 0.000 1.264 180 I HN 0.323 nan 8.210 nan 0.000 0.438 181 S N 7.442 123.075 115.700 -0.112 0.000 2.605 181 S HA 0.483 4.953 4.470 0.000 0.000 0.308 181 S C -2.611 171.852 174.600 -0.227 0.000 1.113 181 S CA -1.273 56.830 58.200 -0.162 0.000 1.049 181 S CB 1.785 64.902 63.200 -0.139 0.000 1.001 181 S HN 0.353 nan 8.310 nan 0.000 0.480 182 P HA 0.320 nan 4.420 nan 0.000 0.275 182 P C -0.885 176.280 177.300 -0.225 0.000 1.227 182 P CA -0.385 62.475 63.100 -0.400 0.000 0.781 182 P CB 0.483 31.758 31.700 -0.709 0.000 0.906 183 I N 1.856 122.331 120.570 -0.158 0.000 2.304 183 I HA 0.319 4.489 4.170 0.000 0.000 0.291 183 I C 0.778 176.841 176.117 -0.090 0.000 1.018 183 I CA -0.612 60.627 61.300 -0.102 0.000 1.260 183 I CB 0.418 38.404 38.000 -0.022 0.000 1.390 183 I HN 0.493 nan 8.210 nan 0.000 0.475 184 A N 6.305 129.077 122.820 -0.081 0.000 2.560 184 A HA -0.131 4.189 4.320 0.000 0.000 0.299 184 A C -2.244 175.297 177.584 -0.071 0.000 1.484 184 A CA -0.321 51.678 52.037 -0.063 0.000 0.749 184 A CB -1.894 17.072 19.000 -0.056 0.000 1.072 184 A HN 0.525 nan 8.150 nan 0.000 0.426 185 P HA 0.248 nan 4.420 nan 0.000 0.274 185 P C 0.277 177.544 177.300 -0.056 0.000 1.246 185 P CA -0.045 63.053 63.100 -0.004 0.000 0.795 185 P CB 0.556 32.319 31.700 0.105 0.000 1.006 186 Q N -0.480 119.267 119.800 -0.088 0.000 2.316 186 Q HA 0.314 4.654 4.340 0.000 0.000 0.215 186 Q C -0.002 175.790 176.000 -0.348 0.000 1.020 186 Q CA -0.548 55.043 55.803 -0.353 0.000 0.970 186 Q CB 0.035 28.487 28.738 -0.476 0.000 1.187 186 Q HN 0.355 nan 8.270 nan 0.000 0.546 187 F N -0.623 119.067 119.950 -0.433 0.000 3.105 187 F HA -0.299 4.228 4.527 0.000 0.000 0.280 187 F C -0.177 175.509 175.800 -0.190 0.000 0.894 187 F CA 0.281 58.024 58.000 -0.429 0.000 0.992 187 F CB -2.082 36.886 39.000 -0.053 0.000 1.047 187 F HN 0.608 nan 8.300 nan 0.000 0.607 188 F N -3.026 117.037 119.950 0.188 0.000 3.018 188 F HA -0.297 4.230 4.527 0.000 0.000 0.287 188 F C 0.804 176.690 175.800 0.143 0.000 0.813 188 F CA 0.348 58.430 58.000 0.136 0.000 1.209 188 F CB -2.118 36.957 39.000 0.125 0.000 1.321 188 F HN 0.125 nan 8.300 nan 0.000 0.477 189 L N 0.992 122.373 121.223 0.264 0.000 2.922 189 L HA 0.096 4.436 4.340 0.000 0.000 0.244 189 L C 1.155 178.121 176.870 0.160 0.000 1.324 189 L CA 0.612 55.611 54.840 0.264 0.000 1.172 189 L CB -0.856 41.444 42.059 0.400 0.000 1.545 189 L HN 0.309 nan 8.230 nan 0.000 0.438 190 T N -1.949 112.683 114.554 0.129 0.000 4.098 190 T HA 0.322 4.672 4.350 0.000 0.000 0.291 190 T C 0.338 175.064 174.700 0.042 0.000 1.440 190 T CA -0.608 61.524 62.100 0.055 0.000 1.164 190 T CB -0.152 68.750 68.868 0.056 0.000 1.313 190 T HN 0.177 nan 8.240 nan 0.000 0.951 191 R N 0.834 121.357 120.500 0.037 0.000 2.651 191 R HA 0.549 4.889 4.340 0.000 0.000 0.278 191 R C -0.672 175.629 176.300 0.001 0.000 1.010 191 R CA -0.653 55.464 56.100 0.029 0.000 0.896 191 R CB 2.086 32.424 30.300 0.064 0.000 1.211 191 R HN 0.366 nan 8.270 nan 0.000 0.456 192 S N 0.410 116.100 115.700 -0.016 0.000 2.652 192 S HA 0.500 4.970 4.470 0.000 0.000 0.270 192 S C -0.002 174.601 174.600 0.004 0.000 1.243 192 S CA -0.683 57.500 58.200 -0.030 0.000 0.999 192 S CB 1.497 64.670 63.200 -0.044 0.000 0.973 192 S HN 0.263 nan 8.310 nan 0.000 0.544 193 V N 2.083 122.001 119.914 0.006 0.000 2.459 193 V HA 0.444 4.564 4.120 0.000 0.000 0.295 193 V C -0.519 175.577 176.094 0.003 0.000 1.029 193 V CA -0.602 61.712 62.300 0.023 0.000 0.874 193 V CB 1.682 33.538 31.823 0.056 0.000 0.985 193 V HN 0.637 nan 8.190 nan 0.000 0.438 194 V N 6.554 126.464 119.914 -0.007 0.000 2.417 194 V HA 0.590 4.710 4.120 0.000 0.000 0.291 194 V C -0.149 175.917 176.094 -0.046 0.000 1.024 194 V CA -0.404 61.884 62.300 -0.020 0.000 0.861 194 V CB 1.545 33.353 31.823 -0.024 0.000 0.985 194 V HN 0.809 nan 8.190 nan 0.000 0.436 195 I N 3.140 123.674 120.570 -0.060 0.000 2.892 195 I HA 0.776 4.946 4.170 0.000 0.000 0.306 195 I C -2.841 173.140 176.117 -0.226 0.000 1.078 195 I CA -2.991 58.222 61.300 -0.145 0.000 1.032 195 I CB 2.672 40.640 38.000 -0.052 0.000 1.229 195 I HN 0.339 nan 8.210 nan 0.000 0.435 196 P HA 0.092 nan 4.420 nan 0.000 0.269 196 P C 0.508 177.651 177.300 -0.261 0.000 1.215 196 P CA -0.200 62.653 63.100 -0.411 0.000 0.780 196 P CB 0.776 32.077 31.700 -0.664 0.000 0.898 197 S N 0.828 116.424 115.700 -0.173 0.000 2.515 197 S HA -0.130 4.341 4.470 0.000 0.000 0.231 197 S C 1.163 175.637 174.600 -0.209 0.000 0.987 197 S CA 0.729 58.801 58.200 -0.212 0.000 0.936 197 S CB -1.003 61.977 63.200 -0.366 0.000 0.766 197 S HN 0.563 nan 8.310 nan 0.000 0.528 198 N N 0.424 119.063 118.700 -0.102 0.000 2.336 198 N HA 0.084 4.824 4.740 0.000 0.000 0.189 198 N C -0.747 174.923 175.510 0.267 0.000 1.113 198 N CA -0.253 52.814 53.050 0.028 0.000 0.858 198 N CB -0.526 37.990 38.487 0.049 0.000 0.970 198 N HN 0.276 nan 8.380 nan 0.000 0.471 199 F N 2.247 122.159 119.950 -0.063 0.000 2.408 199 F HA 0.348 4.875 4.527 0.000 0.000 0.344 199 F C 0.976 176.739 175.800 -0.062 0.000 1.112 199 F CA -2.027 55.939 58.000 -0.057 0.000 1.096 199 F CB 1.183 40.172 39.000 -0.017 0.000 1.129 199 F HN -0.011 nan 8.300 nan 0.000 0.486 200 K N 1.649 122.086 120.400 0.061 0.000 2.168 200 K HA 0.684 5.004 4.320 0.000 0.000 0.258 200 K C -1.421 175.197 176.600 0.031 0.000 1.010 200 K CA -0.556 55.743 56.287 0.020 0.000 0.929 200 K CB 1.188 33.668 32.500 -0.034 0.000 0.998 200 K HN 0.344 nan 8.250 nan 0.000 0.479 201 V N 2.363 122.296 119.914 0.032 0.000 2.638 201 V HA 0.271 4.391 4.120 0.000 0.000 0.306 201 V C -0.793 175.306 176.094 0.008 0.000 1.052 201 V CA -1.050 61.266 62.300 0.027 0.000 0.885 201 V CB 1.808 33.660 31.823 0.047 0.000 0.999 201 V HN 0.657 nan 8.190 nan 0.000 0.424 202 V N 5.140 125.049 119.914 -0.009 0.000 2.427 202 V HA 0.566 4.686 4.120 0.000 0.000 0.286 202 V C -0.227 175.851 176.094 -0.027 0.000 1.034 202 V CA -0.550 61.739 62.300 -0.018 0.000 0.893 202 V CB 1.849 33.655 31.823 -0.028 0.000 0.982 202 V HN 0.609 nan 8.190 nan 0.000 0.452 203 V N 4.459 124.361 119.914 -0.020 0.000 2.487 203 V HA 0.504 4.624 4.120 0.000 0.000 0.298 203 V C -0.297 175.781 176.094 -0.026 0.000 1.028 203 V CA -0.574 61.711 62.300 -0.026 0.000 0.860 203 V CB 1.825 33.644 31.823 -0.007 0.000 0.991 203 V HN 0.939 nan 8.190 nan 0.000 0.427 204 E N 2.281 122.454 120.200 -0.045 0.000 2.222 204 E HA 0.649 4.999 4.350 0.000 0.000 0.267 204 E C -0.863 175.744 176.600 0.012 0.000 0.884 204 E CA -0.422 55.966 56.400 -0.019 0.000 0.764 204 E CB 2.312 31.993 29.700 -0.032 0.000 1.169 204 E HN 0.800 nan 8.360 nan 0.000 0.413 205 S N 1.562 117.289 115.700 0.045 0.000 2.532 205 S HA 0.123 4.593 4.470 0.000 0.000 0.301 205 S C 0.702 175.364 174.600 0.104 0.000 1.083 205 S CA -0.816 57.432 58.200 0.080 0.000 1.025 205 S CB 2.083 65.317 63.200 0.057 0.000 1.056 205 S HN 0.527 nan 8.310 nan 0.000 0.494 206 Q N 1.422 121.310 119.800 0.147 0.000 2.181 206 Q HA -0.124 4.216 4.340 0.000 0.000 0.205 206 Q C 0.474 176.533 176.000 0.097 0.000 0.980 206 Q CA 1.619 57.508 55.803 0.144 0.000 0.862 206 Q CB -0.100 28.746 28.738 0.180 0.000 0.905 206 Q HN 0.830 nan 8.270 nan 0.000 0.429 207 R N -1.029 119.519 120.500 0.079 0.000 2.799 207 R HA 0.483 4.823 4.340 0.000 0.000 0.270 207 R C -1.120 175.203 176.300 0.039 0.000 1.010 207 R CA -0.855 55.278 56.100 0.054 0.000 0.916 207 R CB 0.398 30.727 30.300 0.050 0.000 1.228 207 R HN -0.190 nan 8.270 nan 0.000 0.469 208 D N 1.863 122.280 120.400 0.028 0.000 2.493 208 D HA 0.148 4.789 4.640 0.000 0.000 0.240 208 D C 0.316 176.622 176.300 0.011 0.000 1.142 208 D CA 0.648 54.658 54.000 0.018 0.000 0.872 208 D CB 0.540 41.348 40.800 0.013 0.000 1.173 208 D HN 0.472 nan 8.370 nan 0.000 0.467 209 I N -1.537 119.035 120.570 0.004 0.000 3.145 209 I HA 0.406 4.576 4.170 0.000 0.000 0.313 209 I C -0.137 175.970 176.117 -0.017 0.000 1.122 209 I CA -1.257 60.039 61.300 -0.007 0.000 0.987 209 I CB 1.792 39.788 38.000 -0.007 0.000 1.236 209 I HN -0.025 nan 8.210 nan 0.000 0.453 210 N N 2.757 121.441 118.700 -0.026 0.000 2.479 210 N HA 0.231 4.971 4.740 0.000 0.000 0.257 210 N C -0.964 174.518 175.510 -0.046 0.000 1.232 210 N CA 0.097 53.125 53.050 -0.038 0.000 0.920 210 N CB 1.323 39.783 38.487 -0.045 0.000 1.105 210 N HN 0.629 nan 8.380 nan 0.000 0.444 211 M N 2.576 122.139 119.600 -0.061 0.000 2.181 211 M HA 0.342 4.822 4.480 0.000 0.000 0.323 211 M C -1.756 174.481 176.300 -0.105 0.000 1.004 211 M CA -0.734 54.517 55.300 -0.082 0.000 0.941 211 M CB 0.844 33.384 32.600 -0.099 0.000 1.579 211 M HN 0.311 nan 8.290 nan 0.000 0.427 212 L N 5.380 126.544 121.223 -0.099 0.000 2.322 212 L HA 0.616 4.956 4.340 0.000 0.000 0.281 212 L C -0.925 175.884 176.870 -0.102 0.000 1.014 212 L CA -0.556 54.220 54.840 -0.106 0.000 0.815 212 L CB 2.057 44.050 42.059 -0.109 0.000 1.247 212 L HN 0.405 nan 8.230 nan 0.000 0.421 213 V N 2.374 122.223 119.914 -0.108 0.000 2.384 213 V HA 0.276 4.396 4.120 0.000 0.000 0.287 213 V C -0.277 175.800 176.094 -0.027 0.000 1.020 213 V CA -0.560 61.696 62.300 -0.074 0.000 0.850 213 V CB 1.334 33.087 31.823 -0.116 0.000 0.987 213 V HN 0.795 nan 8.190 nan 0.000 0.436 214 D N 4.523 124.922 120.400 -0.001 0.000 2.733 214 D HA -0.211 4.430 4.640 0.000 0.000 0.232 214 D C 1.391 177.682 176.300 -0.016 0.000 1.161 214 D CA 1.898 55.902 54.000 0.008 0.000 0.653 214 D CB -0.995 39.826 40.800 0.035 0.000 1.052 214 D HN 1.350 nan 8.370 nan 0.000 0.424 215 G N -2.482 106.292 108.800 -0.044 0.000 2.179 215 G HA2 -0.327 3.633 3.960 0.000 0.000 0.260 215 G HA3 -0.327 3.633 3.960 0.000 0.000 0.260 215 G C 0.409 175.268 174.900 -0.068 0.000 0.977 215 G CA 0.281 45.338 45.100 -0.071 0.000 0.641 215 G HN 0.657 nan 8.290 nan 0.000 0.533 216 V N 1.838 121.721 119.914 -0.052 0.000 2.432 216 V HA 0.617 4.737 4.120 0.000 0.000 0.275 216 V C 0.828 176.883 176.094 -0.066 0.000 1.043 216 V CA -0.617 61.654 62.300 -0.048 0.000 0.925 216 V CB 1.516 33.322 31.823 -0.027 0.000 0.985 216 V HN 0.509 nan 8.190 nan 0.000 0.466 217 L N 5.210 126.394 121.223 -0.065 0.000 2.456 217 L HA 0.312 4.652 4.340 0.000 0.000 0.272 217 L C 1.153 177.983 176.870 -0.067 0.000 1.189 217 L CA 1.266 56.063 54.840 -0.071 0.000 0.846 217 L CB 1.359 43.382 42.059 -0.060 0.000 1.111 217 L HN 0.882 nan 8.230 nan 0.000 0.475 218 T N 0.614 115.113 114.554 -0.092 0.000 3.016 218 T HA 0.667 5.017 4.350 0.000 0.000 0.271 218 T C 0.551 175.220 174.700 -0.052 0.000 0.968 218 T CA 0.006 62.052 62.100 -0.089 0.000 0.891 218 T CB 0.074 68.789 68.868 -0.256 0.000 1.149 218 T HN 1.186 nan 8.240 nan 0.000 0.524 219 G N 1.284 110.054 108.800 -0.050 0.000 2.316 219 G HA2 0.168 4.128 3.960 0.000 0.000 0.349 219 G HA3 0.168 4.128 3.960 0.000 0.000 0.349 219 G C -1.987 172.895 174.900 -0.031 0.000 1.274 219 G CA -1.137 43.946 45.100 -0.028 0.000 1.018 219 G HN 0.239 nan 8.290 nan 0.000 0.486 220 K N 0.304 120.695 120.400 -0.015 0.000 2.206 220 K HA 0.723 5.043 4.320 0.000 0.000 0.264 220 K C -0.629 175.969 176.600 -0.004 0.000 0.967 220 K CA -0.360 55.920 56.287 -0.012 0.000 0.844 220 K CB 1.782 34.280 32.500 -0.005 0.000 1.099 220 K HN 0.745 nan 8.250 nan 0.000 0.441 221 T N 0.659 115.210 114.554 -0.006 0.000 2.883 221 T HA 0.283 4.633 4.350 0.000 0.000 0.301 221 T C -0.024 174.681 174.700 0.008 0.000 1.158 221 T CA -0.532 61.570 62.100 0.003 0.000 1.007 221 T CB 1.610 70.479 68.868 0.002 0.000 1.186 221 T HN 0.639 nan 8.240 nan 0.000 0.499 222 K N 0.826 121.235 120.400 0.015 0.000 2.402 222 K HA 0.333 4.653 4.320 0.000 0.000 0.203 222 K C 0.366 176.978 176.600 0.020 0.000 1.077 222 K CA -0.192 56.108 56.287 0.022 0.000 1.051 222 K CB 0.469 32.986 32.500 0.028 0.000 0.907 222 K HN 0.436 nan 8.250 nan 0.000 0.554 223 R N 1.348 121.856 120.500 0.014 0.000 2.522 223 R HA 0.295 4.635 4.340 0.000 0.000 0.273 223 R C -1.655 174.651 176.300 0.011 0.000 1.133 223 R CA -0.465 55.642 56.100 0.011 0.000 0.969 223 R CB 1.267 31.575 30.300 0.013 0.000 1.235 223 R HN 0.200 nan 8.270 nan 0.000 0.433 224 I N -0.493 120.082 120.570 0.008 0.000 2.828 224 I HA 0.573 4.743 4.170 0.000 0.000 0.302 224 I C -1.103 175.021 176.117 0.011 0.000 1.101 224 I CA -0.764 60.544 61.300 0.013 0.000 1.031 224 I CB 2.446 40.454 38.000 0.013 0.000 1.231 224 I HN 0.607 nan 8.210 nan 0.000 0.427 225 E N 4.904 125.115 120.200 0.018 0.000 2.165 225 E HA 0.583 4.933 4.350 0.000 0.000 0.266 225 E C -1.906 174.711 176.600 0.028 0.000 0.889 225 E CA -0.686 55.723 56.400 0.015 0.000 0.756 225 E CB 2.262 31.967 29.700 0.008 0.000 1.131 225 E HN 0.628 nan 8.360 nan 0.000 0.411 226 V N 5.239 125.172 119.914 0.031 0.000 2.513 226 V HA 0.494 4.614 4.120 0.000 0.000 0.299 226 V C -0.274 175.848 176.094 0.046 0.000 1.035 226 V CA -0.529 61.801 62.300 0.050 0.000 0.889 226 V CB 1.566 33.425 31.823 0.059 0.000 0.988 226 V HN 0.759 nan 8.190 nan 0.000 0.440 227 K N 2.805 123.237 120.400 0.053 0.000 2.522 227 K HA 0.582 4.902 4.320 0.000 0.000 0.275 227 K C -1.062 175.565 176.600 0.045 0.000 1.006 227 K CA -1.155 55.152 56.287 0.035 0.000 0.890 227 K CB 2.312 34.817 32.500 0.009 0.000 1.475 227 K HN 0.399 nan 8.250 nan 0.000 0.441 228 K N 1.481 121.861 120.400 -0.034 0.000 2.379 228 K HA 0.073 4.393 4.320 0.000 0.000 0.284 228 K C -0.320 176.277 176.600 -0.006 0.000 1.044 228 K CA -0.156 56.072 56.287 -0.098 0.000 0.974 228 K CB 1.098 33.306 32.500 -0.485 0.000 0.962 228 K HN 0.633 nan 8.250 nan 0.000 0.474 229 S N 3.184 118.968 115.700 0.139 0.000 2.632 229 S HA 0.177 4.647 4.470 0.000 0.000 0.267 229 S C 0.969 175.666 174.600 0.162 0.000 1.276 229 S CA -0.504 57.790 58.200 0.158 0.000 0.998 229 S CB 0.884 64.226 63.200 0.238 0.000 0.953 229 S HN 0.772 nan 8.310 nan 0.000 0.547 230 R N 0.864 121.452 120.500 0.147 0.000 2.236 230 R HA 0.116 4.456 4.340 0.000 0.000 0.208 230 R C 0.487 176.986 176.300 0.330 0.000 1.036 230 R CA 0.382 56.590 56.100 0.180 0.000 1.001 230 R CB -0.054 30.318 30.300 0.121 0.000 0.896 230 R HN 0.512 nan 8.270 nan 0.000 0.464 231 R N 1.020 121.713 120.500 0.322 0.000 2.594 231 R HA 0.118 4.458 4.340 0.000 0.000 0.272 231 R C -0.692 175.994 176.300 0.643 0.000 1.074 231 R CA 0.231 56.548 56.100 0.363 0.000 1.105 231 R CB 0.468 30.897 30.300 0.214 0.000 1.008 231 R HN 0.028 nan 8.270 nan 0.000 0.472 232 Y N -2.594 117.944 120.300 0.397 0.000 2.638 232 Y HA 0.584 5.134 4.550 0.000 0.000 0.335 232 Y C -1.389 174.598 175.900 0.144 0.000 1.155 232 Y CA -1.361 56.850 58.100 0.185 0.000 1.046 232 Y CB 0.959 39.495 38.460 0.125 0.000 1.303 232 Y HN 0.288 nan 8.280 nan 0.000 0.460 233 V N 2.673 122.597 119.914 0.016 0.000 2.769 233 V HA 0.646 4.766 4.120 0.000 0.000 0.312 233 V C -0.760 175.394 176.094 0.099 0.000 1.058 233 V CA -0.899 61.405 62.300 0.006 0.000 0.952 233 V CB 1.797 33.575 31.823 -0.075 0.000 1.019 233 V HN 0.896 nan 8.190 nan 0.000 0.445 234 R N 4.642 125.192 120.500 0.083 0.000 2.514 234 R HA 0.645 4.985 4.340 0.000 0.000 0.301 234 R C -1.395 174.897 176.300 -0.012 0.000 0.962 234 R CA -0.585 55.563 56.100 0.081 0.000 0.882 234 R CB 1.734 32.122 30.300 0.146 0.000 1.143 234 R HN 0.670 nan 8.270 nan 0.000 0.452 235 I N 4.502 125.033 120.570 -0.066 0.000 2.498 235 I HA 0.325 4.495 4.170 0.000 0.000 0.290 235 I C -0.239 175.762 176.117 -0.193 0.000 1.032 235 I CA -0.706 60.509 61.300 -0.141 0.000 1.073 235 I CB 2.052 39.947 38.000 -0.174 0.000 1.251 235 I HN 0.307 nan 8.210 nan 0.000 0.426 236 L N 6.357 127.408 121.223 -0.287 0.000 2.292 236 L HA 0.551 4.891 4.340 0.000 0.000 0.284 236 L C -0.116 176.544 176.870 -0.351 0.000 1.065 236 L CA -0.661 53.917 54.840 -0.436 0.000 0.806 236 L CB 0.545 42.017 42.059 -0.979 0.000 1.175 236 L HN 0.502 nan 8.230 nan 0.000 0.431 237 R N 3.422 123.797 120.500 -0.208 0.000 2.750 237 R HA 0.516 4.856 4.340 0.000 0.000 0.281 237 R C -2.659 173.679 176.300 0.064 0.000 0.972 237 R CA -2.098 53.879 56.100 -0.205 0.000 0.912 237 R CB 2.036 32.151 30.300 -0.308 0.000 1.187 237 R HN 0.295 nan 8.270 nan 0.000 0.464 238 P HA 0.181 nan 4.420 nan 0.000 0.275 238 P C -2.137 175.204 177.300 0.068 0.000 1.228 238 P CA -1.455 61.698 63.100 0.088 0.000 0.786 238 P CB 0.573 32.235 31.700 -0.063 0.000 0.927 239 P HA -0.145 nan 4.420 nan 0.000 0.219 239 P C 0.831 178.164 177.300 0.056 0.000 1.146 239 P CA 1.580 64.712 63.100 0.053 0.000 0.808 239 P CB -0.018 31.701 31.700 0.031 0.000 0.779 240 E N -2.582 117.644 120.200 0.045 0.000 2.481 240 E HA -0.056 4.294 4.350 0.000 0.000 0.195 240 E C 0.302 176.912 176.600 0.017 0.000 1.047 240 E CA -0.140 56.274 56.400 0.023 0.000 0.867 240 E CB -0.773 28.932 29.700 0.008 0.000 0.858 240 E HN 0.344 nan 8.360 nan 0.000 0.513 241 Y N 1.999 122.249 120.300 -0.082 0.000 2.721 241 Y HA 0.033 4.583 4.550 0.000 0.000 0.329 241 Y C -0.314 175.554 175.900 -0.053 0.000 1.211 241 Y CA 0.094 58.132 58.100 -0.102 0.000 1.512 241 Y CB 0.383 38.760 38.460 -0.139 0.000 1.249 241 Y HN -0.169 nan 8.280 nan 0.000 0.549 242 D N 5.202 125.286 120.400 -0.526 0.000 2.620 242 D HA 0.018 4.658 4.640 0.000 0.000 0.252 242 D C 0.010 176.003 176.300 -0.512 0.000 1.207 242 D CA -0.579 53.233 54.000 -0.314 0.000 0.884 242 D CB 0.547 41.245 40.800 -0.170 0.000 1.262 242 D HN 0.622 nan 8.370 nan 0.000 0.552 243 Y N 3.877 123.962 120.300 -0.358 0.000 2.274 243 Y HA -0.149 4.401 4.550 0.000 0.000 0.290 243 Y C 1.284 177.059 175.900 -0.208 0.000 1.145 243 Y CA 1.643 59.608 58.100 -0.225 0.000 1.203 243 Y CB 0.126 38.538 38.460 -0.081 0.000 0.984 243 Y HN 0.304 nan 8.280 nan 0.000 0.533 244 V N -0.657 119.117 119.914 -0.233 0.000 2.488 244 V HA -0.241 3.879 4.120 0.000 0.000 0.246 244 V C 2.235 178.206 176.094 -0.205 0.000 1.046 244 V CA 2.138 64.309 62.300 -0.215 0.000 1.053 244 V CB -1.064 30.766 31.823 0.013 0.000 0.679 244 V HN 0.433 nan 8.190 nan 0.000 0.458 245 T N 0.812 115.236 114.554 -0.215 0.000 2.721 245 T HA -0.209 4.141 4.350 0.000 0.000 0.268 245 T C 1.903 176.432 174.700 -0.284 0.000 1.038 245 T CA 1.922 63.889 62.100 -0.221 0.000 1.145 245 T CB -0.305 68.416 68.868 -0.245 0.000 0.858 245 T HN 0.363 nan 8.240 nan 0.000 0.459 246 V N 0.896 120.555 119.914 -0.425 0.000 2.379 246 V HA -0.066 4.054 4.120 0.000 0.000 0.245 246 V C 2.351 178.195 176.094 -0.417 0.000 1.044 246 V CA 1.172 63.142 62.300 -0.549 0.000 1.036 246 V CB -0.669 30.607 31.823 -0.912 0.000 0.664 246 V HN 0.468 nan 8.190 nan 0.000 0.453 247 I N -0.371 120.019 120.570 -0.300 0.000 2.208 247 I HA -0.245 3.925 4.170 0.000 0.000 0.245 247 I C 2.884 179.000 176.117 -0.002 0.000 1.097 247 I CA 1.660 62.923 61.300 -0.061 0.000 1.363 247 I CB -0.329 37.600 38.000 -0.119 0.000 1.051 247 I HN 0.209 nan 8.210 nan 0.000 0.413 248 R N 0.409 120.880 120.500 -0.047 0.000 2.062 248 R HA -0.152 4.188 4.340 0.000 0.000 0.231 248 R C 1.978 178.248 176.300 -0.049 0.000 1.136 248 R CA 1.782 57.869 56.100 -0.022 0.000 0.948 248 R CB -0.298 29.976 30.300 -0.044 0.000 0.845 248 R HN 0.301 nan 8.270 nan 0.000 0.430 249 D N -0.041 120.296 120.400 -0.106 0.000 2.097 249 D HA -0.137 4.503 4.640 0.000 0.000 0.197 249 D C 1.749 177.993 176.300 -0.093 0.000 0.984 249 D CA 1.304 55.240 54.000 -0.106 0.000 0.826 249 D CB 0.036 40.749 40.800 -0.145 0.000 0.973 249 D HN 0.140 nan 8.370 nan 0.000 0.460 250 K N 0.012 120.335 120.400 -0.127 0.000 2.141 250 K HA 0.095 4.415 4.320 0.000 0.000 0.202 250 K C 2.093 178.696 176.600 0.006 0.000 1.045 250 K CA 0.244 56.479 56.287 -0.087 0.000 0.971 250 K CB 0.087 32.478 32.500 -0.181 0.000 0.795 250 K HN 0.029 nan 8.250 nan 0.000 0.459 251 L N -0.385 120.869 121.223 0.052 0.000 2.131 251 L HA 0.104 4.445 4.340 0.000 0.000 0.206 251 L C 1.415 178.339 176.870 0.089 0.000 1.087 251 L CA 1.083 55.984 54.840 0.101 0.000 0.767 251 L CB -0.225 41.917 42.059 0.140 0.000 0.917 251 L HN 0.683 nan 8.230 nan 0.000 0.441 252 G N -1.131 107.713 108.800 0.074 0.000 2.159 252 G HA2 -0.335 3.625 3.960 0.000 0.000 0.227 252 G HA3 -0.335 3.625 3.960 0.000 0.000 0.227 252 G C -0.033 174.920 174.900 0.089 0.000 0.986 252 G CA -0.243 44.891 45.100 0.057 0.000 0.651 252 G HN 0.298 nan 8.290 nan 0.000 0.523 253 Y N 0.977 121.272 120.300 -0.007 0.000 2.350 253 Y HA 0.432 4.982 4.550 0.000 0.000 0.340 253 Y C 1.165 177.063 175.900 -0.004 0.000 1.006 253 Y CA 0.493 58.593 58.100 0.000 0.000 1.166 253 Y CB 1.175 39.642 38.460 0.012 0.000 1.168 253 Y HN 1.270 nan 8.280 nan 0.000 0.502 254 G N 4.816 113.419 108.800 -0.329 0.000 2.171 254 G HA2 -0.243 3.717 3.960 0.000 0.000 0.238 254 G HA3 -0.243 3.717 3.960 0.000 0.000 0.238 254 G C -0.153 174.691 174.900 -0.093 0.000 1.039 254 G CA -0.299 44.667 45.100 -0.224 0.000 0.759 254 G HN 0.672 nan 8.290 nan 0.000 0.501 255 R N -0.436 120.014 120.500 -0.083 0.000 2.490 255 R HA 0.537 4.877 4.340 0.000 0.000 0.278 255 R C 1.063 177.329 176.300 -0.057 0.000 1.069 255 R CA -0.601 55.466 56.100 -0.055 0.000 1.080 255 R CB 1.038 31.311 30.300 -0.045 0.000 1.030 255 R HN 0.409 nan 8.270 nan 0.000 0.491 256 R N 0.000 120.474 120.500 -0.043 0.000 2.786 256 R HA 0.000 4.340 4.340 0.000 0.000 0.208 256 R CA 0.000 56.077 56.100 -0.038 0.000 0.921 256 R CB 0.000 30.283 30.300 -0.029 0.000 0.687 256 R HN 0.000 nan 8.270 nan 0.000 0.535