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 2pxi_1_A DATA FIRST_RESID 10 DATA SEQUENCE TLNGGITDML TELANFEKNV SQAIHKYNAY RKAASVIAKY PHKIKSGAEA DATA SEQUENCE KKLPGVGTKI AEKIDEFLAT GKLRKLEKIR QDDTSSSINF LTRVSGIGPS DATA SEQUENCE AARKFVDEGI KTLEDLRKNE DKLNHHQRIG LKYFGDFEKR IPREEMLQMQ DATA SEQUENCE DIVLNEVKKV DSEYIATVCG SFRRGAESSG DMDVLLTHPS FTSESTKQPK DATA SEQUENCE LLHQVVEQLQ KVHFITDTLS KGETKFMGVC QLPSKNDEKE YPHRRIDIRL DATA SEQUENCE IPKDQYYCGV LYFTGSDIFN KNMRAHALEK GFTINEYTIR PLGVTGVAGE DATA SEQUENCE PLPVDSEKDI FDYIQWKYRE PKDRSE 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.725 174.700 0.042 0.000 1.109 10 T CA 0.000 62.118 62.100 0.031 0.000 1.349 10 T CB 0.000 68.885 68.868 0.028 0.000 0.612 11 L N 1.831 123.078 121.223 0.040 0.000 2.127 11 L HA 0.328 4.349 4.340 -0.531 0.000 0.211 11 L C 0.773 177.691 176.870 0.080 0.000 1.089 11 L CA 1.712 56.582 54.840 0.050 0.000 0.757 11 L CB -0.350 41.732 42.059 0.038 0.000 0.899 11 L HN 0.437 nan 8.230 nan 0.000 0.434 12 N N -1.206 117.545 118.700 0.086 0.000 2.517 12 N HA 0.184 4.605 4.740 -0.531 0.000 0.285 12 N C 1.259 176.817 175.510 0.081 0.000 1.528 12 N CA 0.682 53.795 53.050 0.106 0.000 0.892 12 N CB 0.662 39.222 38.487 0.123 0.000 1.356 12 N HN 0.308 nan 8.380 nan 0.000 0.495 13 G N 0.791 109.634 108.800 0.072 0.000 2.469 13 G HA2 -0.257 3.385 3.960 -0.531 0.000 0.219 13 G HA3 -0.257 3.385 3.960 -0.531 0.000 0.219 13 G C 1.491 176.419 174.900 0.046 0.000 1.150 13 G CA 1.295 46.426 45.100 0.052 0.000 0.763 13 G HN 0.382 nan 8.290 nan 0.000 0.561 14 G N 1.067 109.942 108.800 0.126 0.000 2.476 14 G HA2 -0.226 3.416 3.960 -0.531 0.000 0.218 14 G HA3 -0.226 3.416 3.960 -0.531 0.000 0.218 14 G C 1.786 176.530 174.900 -0.260 0.000 1.164 14 G CA 0.966 46.176 45.100 0.184 0.000 0.768 14 G HN 0.457 nan 8.290 nan 0.000 0.560 15 I N 1.408 121.889 120.570 -0.148 0.000 2.179 15 I HA -0.179 3.673 4.170 -0.531 0.000 0.242 15 I C 3.243 179.236 176.117 -0.207 0.000 1.088 15 I CA 1.795 62.926 61.300 -0.281 0.000 1.357 15 I CB -0.627 37.350 38.000 -0.037 0.000 1.051 15 I HN 0.350 nan 8.210 nan 0.000 0.409 16 T N -2.207 112.292 114.554 -0.091 0.000 2.833 16 T HA -0.162 3.870 4.350 -0.531 0.000 0.269 16 T C 1.526 176.179 174.700 -0.079 0.000 1.054 16 T CA 1.319 63.384 62.100 -0.058 0.000 1.135 16 T CB -0.394 68.467 68.868 -0.012 0.000 0.869 16 T HN 0.204 nan 8.240 nan 0.000 0.466 17 D N 0.995 121.336 120.400 -0.099 0.000 2.097 17 D HA -0.046 4.275 4.640 -0.531 0.000 0.197 17 D C 2.037 178.252 176.300 -0.141 0.000 0.984 17 D CA 1.192 55.141 54.000 -0.086 0.000 0.826 17 D CB -0.474 40.291 40.800 -0.057 0.000 0.973 17 D HN 0.413 nan 8.370 nan 0.000 0.460 18 M N 0.338 119.776 119.600 -0.271 0.000 2.073 18 M HA -0.201 3.961 4.480 -0.531 0.000 0.258 18 M C 2.037 178.197 176.300 -0.235 0.000 1.070 18 M CA 1.460 56.573 55.300 -0.311 0.000 1.103 18 M CB -0.156 32.107 32.600 -0.560 0.000 1.321 18 M HN -0.019 nan 8.290 nan 0.000 0.405 19 L N -0.513 120.595 121.223 -0.191 0.000 2.083 19 L HA -0.203 3.819 4.340 -0.531 0.000 0.209 19 L C 2.377 179.173 176.870 -0.123 0.000 1.083 19 L CA 1.685 56.446 54.840 -0.132 0.000 0.752 19 L CB -1.042 41.019 42.059 0.003 0.000 0.899 19 L HN 0.377 nan 8.230 nan 0.000 0.433 20 T N -1.100 113.413 114.554 -0.068 0.000 2.777 20 T HA -0.221 3.811 4.350 -0.531 0.000 0.266 20 T C 1.799 176.492 174.700 -0.012 0.000 1.040 20 T CA 1.308 63.401 62.100 -0.013 0.000 1.141 20 T CB -0.076 68.795 68.868 0.005 0.000 0.868 20 T HN 0.346 nan 8.240 nan 0.000 0.444 21 E N 0.463 120.630 120.200 -0.054 0.000 2.077 21 E HA -0.086 3.946 4.350 -0.531 0.000 0.193 21 E C 2.138 178.709 176.600 -0.047 0.000 0.989 21 E CA 0.794 57.176 56.400 -0.030 0.000 0.800 21 E CB -0.152 29.515 29.700 -0.054 0.000 0.746 21 E HN 0.422 nan 8.360 nan 0.000 0.452 22 L N 0.177 121.272 121.223 -0.214 0.000 2.046 22 L HA -0.183 3.839 4.340 -0.531 0.000 0.208 22 L C 2.618 179.358 176.870 -0.217 0.000 1.077 22 L CA 1.046 55.650 54.840 -0.395 0.000 0.747 22 L CB -0.450 40.972 42.059 -1.060 0.000 0.896 22 L HN 0.204 nan 8.230 nan 0.000 0.432 23 A N 0.289 123.044 122.820 -0.110 0.000 1.877 23 A HA -0.229 3.773 4.320 -0.531 0.000 0.216 23 A C 2.040 179.835 177.584 0.352 0.000 1.186 23 A CA 1.982 54.172 52.037 0.254 0.000 0.620 23 A CB -0.616 18.514 19.000 0.217 0.000 0.822 23 A HN 0.438 nan 8.150 nan 0.000 0.443 24 N N -0.905 117.931 118.700 0.227 0.000 2.104 24 N HA -0.164 4.258 4.740 -0.531 0.000 0.190 24 N C 1.461 177.046 175.510 0.126 0.000 1.024 24 N CA 1.618 54.767 53.050 0.165 0.000 0.853 24 N CB -0.671 37.892 38.487 0.126 0.000 1.008 24 N HN 0.609 nan 8.380 nan 0.000 0.424 25 F N 2.438 122.401 119.950 0.022 0.000 2.075 25 F HA -0.154 4.054 4.527 -0.531 0.000 0.297 25 F C 2.182 178.007 175.800 0.040 0.000 1.113 25 F CA 1.356 59.365 58.000 0.015 0.000 1.218 25 F CB 0.027 39.019 39.000 -0.014 0.000 0.984 25 F HN -0.101 nan 8.300 nan 0.000 0.472 26 E N 0.746 120.962 120.200 0.026 0.000 2.118 26 E HA -0.257 3.775 4.350 -0.531 0.000 0.195 26 E C 2.099 178.632 176.600 -0.113 0.000 0.992 26 E CA 1.378 57.755 56.400 -0.038 0.000 0.804 26 E CB -0.494 29.364 29.700 0.264 0.000 0.741 26 E HN 0.513 nan 8.360 nan 0.000 0.458 27 K N 0.465 120.820 120.400 -0.074 0.000 2.007 27 K HA -0.077 3.925 4.320 -0.531 0.000 0.206 27 K C 1.755 178.214 176.600 -0.235 0.000 1.047 27 K CA 1.158 57.305 56.287 -0.234 0.000 0.937 27 K CB 0.122 32.287 32.500 -0.558 0.000 0.718 27 K HN -0.018 nan 8.250 nan 0.000 0.438 28 N N 0.144 118.724 118.700 -0.200 0.000 2.207 28 N HA -0.095 4.327 4.740 -0.531 0.000 0.182 28 N C 1.842 177.243 175.510 -0.182 0.000 1.020 28 N CA 1.173 54.127 53.050 -0.160 0.000 0.858 28 N CB -0.004 38.431 38.487 -0.087 0.000 0.991 28 N HN 0.046 nan 8.380 nan 0.000 0.427 29 V N 0.342 120.075 119.914 -0.301 0.000 2.403 29 V HA 0.047 3.849 4.120 -0.531 0.000 0.239 29 V C 2.016 177.895 176.094 -0.358 0.000 1.041 29 V CA 1.078 63.170 62.300 -0.346 0.000 1.051 29 V CB -0.464 31.050 31.823 -0.515 0.000 0.704 29 V HN 0.159 nan 8.190 nan 0.000 0.472 30 S N -0.968 114.425 115.700 -0.511 0.000 2.489 30 S HA -0.067 4.084 4.470 -0.531 0.000 0.228 30 S C 0.778 175.279 174.600 -0.165 0.000 0.995 30 S CA 0.241 58.264 58.200 -0.297 0.000 0.934 30 S CB -0.222 62.814 63.200 -0.274 0.000 0.771 30 S HN 0.676 nan 8.310 nan 0.000 0.522 31 Q N -0.652 119.043 119.800 -0.175 0.000 2.468 31 Q HA -0.211 3.811 4.340 -0.531 0.000 0.289 31 Q C -0.207 175.741 176.000 -0.086 0.000 1.299 31 Q CA 0.480 56.206 55.803 -0.127 0.000 0.838 31 Q CB -1.855 26.820 28.738 -0.105 0.000 1.195 31 Q HN 0.527 nan 8.270 nan 0.000 0.456 32 A N 0.527 123.310 122.820 -0.062 0.000 2.923 32 A HA 0.424 4.425 4.320 -0.531 0.000 0.343 32 A C 0.705 178.301 177.584 0.021 0.000 1.199 32 A CA -0.352 51.683 52.037 -0.002 0.000 0.878 32 A CB 0.173 19.203 19.000 0.049 0.000 1.104 32 A HN 0.397 nan 8.150 nan 0.000 0.483 33 I N 1.072 121.599 120.570 -0.072 0.000 2.248 33 I HA -0.251 3.601 4.170 -0.531 0.000 0.248 33 I C 1.991 178.115 176.117 0.010 0.000 1.107 33 I CA 1.959 63.230 61.300 -0.048 0.000 1.373 33 I CB -0.180 37.707 38.000 -0.189 0.000 1.055 33 I HN 0.705 nan 8.210 nan 0.000 0.418 34 H N 0.759 119.895 119.070 0.111 0.000 2.389 34 H HA -0.053 4.184 4.556 -0.532 0.000 0.299 34 H C 2.171 177.535 175.328 0.060 0.000 1.081 34 H CA 1.320 57.411 56.048 0.072 0.000 1.345 34 H CB -0.282 29.500 29.762 0.034 0.000 1.393 34 H HN 0.413 nan 8.280 nan 0.000 0.520 35 K N 0.313 120.824 120.400 0.184 0.000 2.097 35 K HA -0.161 3.841 4.320 -0.531 0.000 0.205 35 K C 2.160 178.887 176.600 0.212 0.000 1.050 35 K CA 1.039 57.404 56.287 0.129 0.000 0.938 35 K CB -0.239 32.370 32.500 0.182 0.000 0.718 35 K HN 0.229 nan 8.250 nan 0.000 0.442 36 Y N 2.700 123.081 120.300 0.136 0.000 2.097 36 Y HA -0.242 3.991 4.550 -0.529 0.000 0.282 36 Y C 1.773 177.754 175.900 0.135 0.000 1.152 36 Y CA 1.562 59.755 58.100 0.154 0.000 1.136 36 Y CB -0.441 38.057 38.460 0.064 0.000 0.975 36 Y HN 0.050 nan 8.280 nan 0.000 0.498 37 N N 0.668 119.281 118.700 -0.146 0.000 2.244 37 N HA -0.144 4.277 4.740 -0.531 0.000 0.183 37 N C 2.006 177.438 175.510 -0.130 0.000 1.016 37 N CA 1.273 54.174 53.050 -0.249 0.000 0.866 37 N CB -0.597 37.861 38.487 -0.048 0.000 0.980 37 N HN 0.564 nan 8.380 nan 0.000 0.430 38 A N 0.680 123.458 122.820 -0.070 0.000 1.865 38 A HA -0.181 3.820 4.320 -0.531 0.000 0.217 38 A C 1.916 179.417 177.584 -0.139 0.000 1.191 38 A CA 1.227 53.188 52.037 -0.126 0.000 0.623 38 A CB -1.006 17.871 19.000 -0.204 0.000 0.826 38 A HN 0.257 nan 8.150 nan 0.000 0.444 39 Y N 0.082 120.357 120.300 -0.042 0.000 2.224 39 Y HA -0.170 4.060 4.550 -0.532 0.000 0.289 39 Y C 2.656 178.504 175.900 -0.086 0.000 1.146 39 Y CA 1.667 59.742 58.100 -0.041 0.000 1.182 39 Y CB -0.393 38.068 38.460 0.002 0.000 0.983 39 Y HN 0.280 nan 8.280 nan 0.000 0.524 40 R N 0.173 120.660 120.500 -0.021 0.000 2.070 40 R HA -0.190 3.831 4.340 -0.531 0.000 0.233 40 R C 2.287 178.558 176.300 -0.048 0.000 1.137 40 R CA 1.760 57.800 56.100 -0.100 0.000 0.945 40 R CB -0.402 29.724 30.300 -0.291 0.000 0.845 40 R HN 0.248 nan 8.270 nan 0.000 0.430 41 K N 0.989 121.355 120.400 -0.056 0.000 2.032 41 K HA -0.167 3.835 4.320 -0.531 0.000 0.209 41 K C 2.144 178.738 176.600 -0.010 0.000 1.048 41 K CA 1.605 57.876 56.287 -0.027 0.000 0.927 41 K CB -0.166 32.317 32.500 -0.029 0.000 0.712 41 K HN 0.187 nan 8.250 nan 0.000 0.441 42 A N 1.129 123.944 122.820 -0.008 0.000 1.883 42 A HA -0.122 3.880 4.320 -0.531 0.000 0.217 42 A C 2.397 179.988 177.584 0.012 0.000 1.186 42 A CA 2.028 54.066 52.037 0.001 0.000 0.624 42 A CB -0.992 18.019 19.000 0.018 0.000 0.822 42 A HN 0.531 nan 8.150 nan 0.000 0.444 43 A N -0.908 121.928 122.820 0.026 0.000 1.908 43 A HA -0.136 3.865 4.320 -0.531 0.000 0.218 43 A C 2.499 180.092 177.584 0.015 0.000 1.181 43 A CA 2.329 54.376 52.037 0.017 0.000 0.627 43 A CB -0.960 18.050 19.000 0.016 0.000 0.818 43 A HN 0.576 nan 8.150 nan 0.000 0.445 44 S N -1.084 114.623 115.700 0.013 0.000 2.355 44 S HA -0.117 4.035 4.470 -0.531 0.000 0.222 44 S C 1.945 176.561 174.600 0.027 0.000 1.031 44 S CA 1.502 59.714 58.200 0.020 0.000 0.993 44 S CB -0.495 62.718 63.200 0.022 0.000 0.859 44 S HN 0.465 nan 8.310 nan 0.000 0.453 45 V N 1.465 121.391 119.914 0.020 0.000 2.515 45 V HA -0.035 3.767 4.120 -0.531 0.000 0.250 45 V C 1.954 178.069 176.094 0.034 0.000 1.058 45 V CA 1.728 64.042 62.300 0.023 0.000 1.064 45 V CB -0.408 31.418 31.823 0.004 0.000 0.675 45 V HN 0.590 nan 8.190 nan 0.000 0.461 46 I N 0.075 120.658 120.570 0.021 0.000 2.406 46 I HA -0.074 3.777 4.170 -0.531 0.000 0.249 46 I C 2.598 178.770 176.117 0.091 0.000 1.122 46 I CA 1.167 62.489 61.300 0.037 0.000 1.431 46 I CB -0.537 37.466 38.000 0.005 0.000 1.087 46 I HN 0.350 nan 8.210 nan 0.000 0.424 47 A N 0.554 123.409 122.820 0.059 0.000 2.019 47 A HA -0.230 3.772 4.320 -0.531 0.000 0.219 47 A C 2.307 179.925 177.584 0.057 0.000 1.164 47 A CA 1.522 53.591 52.037 0.053 0.000 0.644 47 A CB -0.397 18.621 19.000 0.030 0.000 0.805 47 A HN 0.341 nan 8.150 nan 0.000 0.449 48 K N -1.937 118.503 120.400 0.066 0.000 2.365 48 K HA -0.029 3.973 4.320 -0.531 0.000 0.197 48 K C -0.123 176.527 176.600 0.082 0.000 1.042 48 K CA -0.248 56.069 56.287 0.050 0.000 0.987 48 K CB -0.116 32.408 32.500 0.040 0.000 0.779 48 K HN 0.359 nan 8.250 nan 0.000 0.484 49 Y N 3.269 123.555 120.300 -0.024 0.000 2.677 49 Y HA 0.038 4.268 4.550 -0.534 0.000 0.335 49 Y C -1.913 173.943 175.900 -0.074 0.000 1.162 49 Y CA -2.435 55.648 58.100 -0.029 0.000 1.483 49 Y CB 0.949 39.422 38.460 0.021 0.000 1.209 49 Y HN 0.102 nan 8.280 nan 0.000 0.528 50 P HA -0.001 nan 4.420 nan 0.000 0.258 50 P C -0.867 175.985 177.300 -0.747 0.000 1.403 50 P CA 0.918 63.692 63.100 -0.543 0.000 0.826 50 P CB 0.092 31.461 31.700 -0.552 0.000 1.414 51 H N -0.557 118.202 119.070 -0.519 0.000 2.895 51 H HA 0.297 4.537 4.556 -0.528 0.000 0.373 51 H C -0.286 175.034 175.328 -0.014 0.000 1.174 51 H CA -0.917 54.934 56.048 -0.328 0.000 1.144 51 H CB 2.111 31.573 29.762 -0.501 0.000 1.793 51 H HN -0.100 nan 8.280 nan 0.000 0.551 52 K N 3.067 123.574 120.400 0.177 0.000 2.262 52 K HA 0.218 4.220 4.320 -0.531 0.000 0.288 52 K C -0.038 176.685 176.600 0.204 0.000 1.090 52 K CA -0.339 56.047 56.287 0.164 0.000 0.918 52 K CB -0.281 32.280 32.500 0.102 0.000 1.139 52 K HN 0.435 nan 8.250 nan 0.000 0.462 53 I N 4.982 125.709 120.570 0.261 0.000 2.906 53 I HA -0.183 3.668 4.170 -0.531 0.000 0.302 53 I C 0.958 177.155 176.117 0.133 0.000 1.220 53 I CA 0.844 62.275 61.300 0.218 0.000 1.441 53 I CB 0.445 38.537 38.000 0.152 0.000 1.336 53 I HN 0.670 nan 8.210 nan 0.000 0.565 54 K N 3.883 124.345 120.400 0.103 0.000 2.355 54 K HA 0.149 4.151 4.320 -0.531 0.000 0.198 54 K C -0.010 176.621 176.600 0.051 0.000 1.039 54 K CA 0.074 56.400 56.287 0.066 0.000 1.075 54 K CB 0.407 32.935 32.500 0.047 0.000 0.870 54 K HN 0.793 nan 8.250 nan 0.000 0.540 55 S N -2.579 113.152 115.700 0.051 0.000 2.611 55 S HA 0.273 4.425 4.470 -0.531 0.000 0.270 55 S C 0.759 175.377 174.600 0.030 0.000 1.131 55 S CA -0.565 57.658 58.200 0.039 0.000 0.826 55 S CB 0.796 64.012 63.200 0.027 0.000 1.095 55 S HN 0.036 nan 8.310 nan 0.000 0.461 56 G N 0.688 109.506 108.800 0.029 0.000 2.422 56 G HA2 0.163 3.805 3.960 -0.531 0.000 0.218 56 G HA3 0.163 3.805 3.960 -0.531 0.000 0.218 56 G C 1.450 176.350 174.900 0.000 0.000 1.140 56 G CA 1.052 46.164 45.100 0.019 0.000 0.775 56 G HN 1.377 nan 8.290 nan 0.000 0.545 57 A N 0.836 123.658 122.820 0.004 0.000 1.877 57 A HA -0.040 3.961 4.320 -0.531 0.000 0.216 57 A C 2.136 179.712 177.584 -0.013 0.000 1.186 57 A CA 1.983 54.018 52.037 -0.002 0.000 0.620 57 A CB -0.500 18.503 19.000 0.004 0.000 0.822 57 A HN 0.468 nan 8.150 nan 0.000 0.443 58 E N -0.066 120.129 120.200 -0.008 0.000 2.085 58 E HA -0.166 3.865 4.350 -0.531 0.000 0.194 58 E C 2.060 178.605 176.600 -0.092 0.000 0.994 58 E CA 1.172 57.562 56.400 -0.016 0.000 0.801 58 E CB -0.260 29.454 29.700 0.024 0.000 0.743 58 E HN 0.532 nan 8.360 nan 0.000 0.453 59 A N 1.118 123.877 122.820 -0.101 0.000 1.969 59 A HA -0.151 3.851 4.320 -0.531 0.000 0.218 59 A C 2.071 179.583 177.584 -0.120 0.000 1.169 59 A CA 1.389 53.330 52.037 -0.160 0.000 0.635 59 A CB -0.375 18.569 19.000 -0.094 0.000 0.810 59 A HN 0.178 nan 8.150 nan 0.000 0.445 60 K N 0.078 120.438 120.400 -0.067 0.000 2.362 60 K HA -0.095 3.906 4.320 -0.531 0.000 0.200 60 K C 1.664 178.236 176.600 -0.047 0.000 1.046 60 K CA 1.174 57.434 56.287 -0.046 0.000 0.952 60 K CB -0.101 32.385 32.500 -0.024 0.000 0.753 60 K HN 0.470 nan 8.250 nan 0.000 0.466 61 K N 0.325 120.692 120.400 -0.055 0.000 2.148 61 K HA -0.035 3.967 4.320 -0.531 0.000 0.204 61 K C 0.391 176.967 176.600 -0.040 0.000 1.050 61 K CA 0.518 56.784 56.287 -0.035 0.000 0.942 61 K CB -0.061 32.428 32.500 -0.019 0.000 0.724 61 K HN 0.137 nan 8.250 nan 0.000 0.446 62 L N 3.484 124.656 121.223 -0.085 0.000 2.416 62 L HA 0.135 4.157 4.340 -0.531 0.000 0.272 62 L C -2.041 174.804 176.870 -0.041 0.000 1.161 62 L CA -2.050 52.746 54.840 -0.072 0.000 0.845 62 L CB 0.011 41.987 42.059 -0.139 0.000 1.119 62 L HN -0.052 nan 8.230 nan 0.000 0.464 63 P HA 0.105 nan 4.420 nan 0.000 0.276 63 P C 0.611 177.902 177.300 -0.015 0.000 1.243 63 P CA 0.409 63.504 63.100 -0.008 0.000 0.768 63 P CB 1.420 33.127 31.700 0.011 0.000 0.856 64 G N 2.090 110.877 108.800 -0.023 0.000 2.253 64 G HA2 -0.167 3.475 3.960 -0.531 0.000 0.209 64 G HA3 -0.167 3.475 3.960 -0.531 0.000 0.209 64 G C -0.274 174.600 174.900 -0.044 0.000 0.997 64 G CA -0.271 44.810 45.100 -0.031 0.000 0.640 64 G HN 0.496 nan 8.290 nan 0.000 0.496 65 V N 2.395 122.284 119.914 -0.042 0.000 2.294 65 V HA 0.697 4.499 4.120 -0.531 0.000 0.272 65 V C 1.156 177.227 176.094 -0.038 0.000 1.027 65 V CA 0.141 62.415 62.300 -0.043 0.000 0.823 65 V CB 0.621 32.413 31.823 -0.052 0.000 1.030 65 V HN 0.649 nan 8.190 nan 0.000 0.457 66 G N 3.148 111.923 108.800 -0.041 0.000 2.543 66 G HA2 0.319 3.961 3.960 -0.531 0.000 0.267 66 G HA3 0.319 3.961 3.960 -0.531 0.000 0.267 66 G C 1.006 175.894 174.900 -0.020 0.000 1.406 66 G CA 0.375 45.455 45.100 -0.033 0.000 1.048 66 G HN 0.492 nan 8.290 nan 0.000 0.548 67 T N 0.455 115.000 114.554 -0.015 0.000 2.777 67 T HA -0.062 3.969 4.350 -0.531 0.000 0.266 67 T C 2.404 177.107 174.700 0.006 0.000 1.040 67 T CA 1.093 63.191 62.100 -0.003 0.000 1.141 67 T CB -0.101 68.767 68.868 -0.001 0.000 0.868 67 T HN 0.224 nan 8.240 nan 0.000 0.444 68 K N 1.076 121.477 120.400 0.002 0.000 2.009 68 K HA 0.035 4.037 4.320 -0.531 0.000 0.210 68 K C 2.273 178.900 176.600 0.045 0.000 1.049 68 K CA 1.187 57.487 56.287 0.021 0.000 0.929 68 K CB -0.697 31.808 32.500 0.008 0.000 0.714 68 K HN 0.382 nan 8.250 nan 0.000 0.440 69 I N 1.027 121.616 120.570 0.032 0.000 2.394 69 I HA -0.240 3.611 4.170 -0.531 0.000 0.251 69 I C 2.462 178.609 176.117 0.049 0.000 1.136 69 I CA 0.858 62.200 61.300 0.069 0.000 1.425 69 I CB -0.377 37.650 38.000 0.045 0.000 1.079 69 I HN 0.075 nan 8.210 nan 0.000 0.425 70 A N 0.618 123.454 122.820 0.025 0.000 1.883 70 A HA -0.258 3.744 4.320 -0.531 0.000 0.217 70 A C 2.236 179.841 177.584 0.036 0.000 1.186 70 A CA 1.858 53.908 52.037 0.021 0.000 0.624 70 A CB -0.607 18.398 19.000 0.008 0.000 0.822 70 A HN 0.424 nan 8.150 nan 0.000 0.444 71 E N -0.420 119.803 120.200 0.039 0.000 2.110 71 E HA -0.182 3.850 4.350 -0.531 0.000 0.193 71 E C 2.084 178.720 176.600 0.060 0.000 0.988 71 E CA 1.319 57.745 56.400 0.044 0.000 0.804 71 E CB -0.107 29.616 29.700 0.039 0.000 0.745 71 E HN 0.589 nan 8.360 nan 0.000 0.458 72 K N 0.318 120.761 120.400 0.071 0.000 2.097 72 K HA -0.095 3.907 4.320 -0.531 0.000 0.205 72 K C 2.086 178.753 176.600 0.112 0.000 1.050 72 K CA 0.869 57.207 56.287 0.085 0.000 0.938 72 K CB -0.035 32.517 32.500 0.086 0.000 0.718 72 K HN 0.154 nan 8.250 nan 0.000 0.442 73 I N 1.355 121.983 120.570 0.098 0.000 2.315 73 I HA -0.258 3.594 4.170 -0.531 0.000 0.248 73 I C 1.663 177.869 176.117 0.148 0.000 1.117 73 I CA 1.062 62.440 61.300 0.130 0.000 1.404 73 I CB -0.222 37.827 38.000 0.081 0.000 1.071 73 I HN 0.149 nan 8.210 nan 0.000 0.419 74 D N 0.619 121.076 120.400 0.095 0.000 2.097 74 D HA -0.219 4.102 4.640 -0.531 0.000 0.197 74 D C 2.000 178.345 176.300 0.075 0.000 0.984 74 D CA 1.185 55.228 54.000 0.072 0.000 0.826 74 D CB -0.201 40.627 40.800 0.047 0.000 0.973 74 D HN 0.379 nan 8.370 nan 0.000 0.460 75 E N -0.511 119.742 120.200 0.088 0.000 2.085 75 E HA -0.194 3.838 4.350 -0.531 0.000 0.194 75 E C 1.992 178.655 176.600 0.106 0.000 0.994 75 E CA 0.612 57.060 56.400 0.081 0.000 0.801 75 E CB -0.116 29.634 29.700 0.083 0.000 0.743 75 E HN 0.150 nan 8.360 nan 0.000 0.453 76 F N 1.021 120.976 119.950 0.008 0.000 2.113 76 F HA -0.106 4.104 4.527 -0.529 0.000 0.297 76 F C 1.951 177.757 175.800 0.010 0.000 1.103 76 F CA 1.190 59.194 58.000 0.008 0.000 1.248 76 F CB -0.243 38.763 39.000 0.010 0.000 0.999 76 F HN -0.014 nan 8.300 nan 0.000 0.475 77 L N -0.327 120.909 121.223 0.022 0.000 2.083 77 L HA -0.211 3.810 4.340 -0.531 0.000 0.209 77 L C 2.694 179.499 176.870 -0.108 0.000 1.083 77 L CA 1.165 55.967 54.840 -0.062 0.000 0.752 77 L CB -1.087 40.996 42.059 0.040 0.000 0.899 77 L HN 0.251 nan 8.230 nan 0.000 0.433 78 A N -0.281 122.501 122.820 -0.064 0.000 1.872 78 A HA -0.157 3.845 4.320 -0.531 0.000 0.214 78 A C 2.229 179.759 177.584 -0.090 0.000 1.187 78 A CA 2.074 54.077 52.037 -0.057 0.000 0.614 78 A CB -0.602 18.386 19.000 -0.021 0.000 0.826 78 A HN 0.471 nan 8.150 nan 0.000 0.442 79 T N -5.636 108.850 114.554 -0.113 0.000 3.044 79 T HA 0.441 4.473 4.350 -0.531 0.000 0.260 79 T C 1.240 175.823 174.700 -0.194 0.000 1.019 79 T CA 1.058 63.089 62.100 -0.115 0.000 0.921 79 T CB 0.382 69.216 68.868 -0.056 0.000 1.053 79 T HN 1.744 nan 8.240 nan 0.000 0.533 80 G N 2.199 110.757 108.800 -0.403 0.000 2.155 80 G HA2 -0.263 3.379 3.960 -0.531 0.000 0.257 80 G HA3 -0.263 3.379 3.960 -0.531 0.000 0.257 80 G C -0.091 174.563 174.900 -0.409 0.000 0.983 80 G CA 0.723 45.453 45.100 -0.616 0.000 0.676 80 G HN 1.034 nan 8.290 nan 0.000 0.528 81 K N -2.258 118.067 120.400 -0.125 0.000 2.614 81 K HA 0.808 4.810 4.320 -0.531 0.000 0.293 81 K C -1.898 174.854 176.600 0.253 0.000 1.045 81 K CA -1.355 55.060 56.287 0.213 0.000 0.880 81 K CB 1.233 33.787 32.500 0.090 0.000 1.552 81 K HN 0.556 nan 8.250 nan 0.000 0.404 82 L N 1.570 122.902 121.223 0.182 0.000 2.406 82 L HA 0.470 4.492 4.340 -0.531 0.000 0.272 82 L C 0.747 177.638 176.870 0.034 0.000 0.980 82 L CA -0.290 54.610 54.840 0.101 0.000 0.831 82 L CB 1.806 43.904 42.059 0.065 0.000 1.253 82 L HN 0.758 nan 8.230 nan 0.000 0.406 83 R N 2.057 122.570 120.500 0.020 0.000 2.105 83 R HA -0.160 3.862 4.340 -0.531 0.000 0.239 83 R C 1.703 177.984 176.300 -0.032 0.000 1.135 83 R CA 1.836 57.934 56.100 -0.003 0.000 0.967 83 R CB -0.069 30.231 30.300 0.001 0.000 0.861 83 R HN 0.609 nan 8.270 nan 0.000 0.442 84 K N 1.061 121.435 120.400 -0.044 0.000 2.074 84 K HA -0.170 3.832 4.320 -0.531 0.000 0.209 84 K C 1.935 178.439 176.600 -0.159 0.000 1.048 84 K CA 1.385 57.614 56.287 -0.097 0.000 0.926 84 K CB -0.064 32.381 32.500 -0.091 0.000 0.713 84 K HN 0.165 nan 8.250 nan 0.000 0.444 85 L N 0.680 121.825 121.223 -0.130 0.000 2.109 85 L HA -0.125 3.897 4.340 -0.531 0.000 0.207 85 L C 2.508 179.323 176.870 -0.092 0.000 1.086 85 L CA 0.769 55.523 54.840 -0.143 0.000 0.760 85 L CB -0.367 41.632 42.059 -0.099 0.000 0.910 85 L HN 0.228 nan 8.230 nan 0.000 0.437 86 E N 0.510 120.680 120.200 -0.050 0.000 2.038 86 E HA -0.299 3.733 4.350 -0.531 0.000 0.195 86 E C 2.036 178.613 176.600 -0.038 0.000 1.000 86 E CA 1.396 57.780 56.400 -0.028 0.000 0.803 86 E CB -0.186 29.507 29.700 -0.011 0.000 0.750 86 E HN 0.390 nan 8.360 nan 0.000 0.448 87 K N 0.761 121.129 120.400 -0.053 0.000 2.057 87 K HA -0.110 3.892 4.320 -0.531 0.000 0.207 87 K C 2.318 178.879 176.600 -0.064 0.000 1.049 87 K CA 0.962 57.219 56.287 -0.050 0.000 0.931 87 K CB -0.174 32.295 32.500 -0.052 0.000 0.714 87 K HN 0.034 nan 8.250 nan 0.000 0.440 88 I N 0.985 121.478 120.570 -0.128 0.000 2.208 88 I HA -0.304 3.548 4.170 -0.531 0.000 0.245 88 I C 2.466 178.560 176.117 -0.038 0.000 1.097 88 I CA 1.340 62.551 61.300 -0.149 0.000 1.363 88 I CB -0.228 37.554 38.000 -0.364 0.000 1.051 88 I HN 0.211 nan 8.210 nan 0.000 0.413 89 R N 0.364 120.844 120.500 -0.034 0.000 2.096 89 R HA -0.183 3.839 4.340 -0.531 0.000 0.235 89 R C 2.214 178.519 176.300 0.009 0.000 1.127 89 R CA 1.221 57.323 56.100 0.002 0.000 0.968 89 R CB -0.327 29.973 30.300 -0.000 0.000 0.861 89 R HN 0.508 nan 8.270 nan 0.000 0.440 90 Q N 0.527 120.326 119.800 -0.001 0.000 2.224 90 Q HA -0.100 3.922 4.340 -0.531 0.000 0.203 90 Q C 0.026 176.034 176.000 0.013 0.000 0.970 90 Q CA 0.602 56.407 55.803 0.003 0.000 0.865 90 Q CB -0.007 28.730 28.738 -0.002 0.000 0.922 90 Q HN 0.189 nan 8.270 nan 0.000 0.445 91 D N 0.753 121.165 120.400 0.021 0.000 2.338 91 D HA -0.044 4.277 4.640 -0.531 0.000 0.255 91 D C 0.251 176.581 176.300 0.049 0.000 1.237 91 D CA -0.009 54.014 54.000 0.039 0.000 0.883 91 D CB 0.662 41.497 40.800 0.058 0.000 1.087 91 D HN -0.020 nan 8.370 nan 0.000 0.485 92 D N 2.314 122.737 120.400 0.038 0.000 2.123 92 D HA -0.150 4.172 4.640 -0.531 0.000 0.196 92 D C 1.604 177.936 176.300 0.054 0.000 0.992 92 D CA 1.279 55.301 54.000 0.037 0.000 0.833 92 D CB -0.021 40.793 40.800 0.024 0.000 0.954 92 D HN 0.467 nan 8.370 nan 0.000 0.455 93 T N 0.505 115.094 114.554 0.059 0.000 2.777 93 T HA -0.088 3.944 4.350 -0.531 0.000 0.266 93 T C 2.253 177.005 174.700 0.087 0.000 1.040 93 T CA 1.231 63.370 62.100 0.066 0.000 1.141 93 T CB -0.193 68.709 68.868 0.058 0.000 0.868 93 T HN 0.033 nan 8.240 nan 0.000 0.444 94 S N 1.501 117.269 115.700 0.113 0.000 2.368 94 S HA -0.095 4.056 4.470 -0.531 0.000 0.225 94 S C 2.508 177.197 174.600 0.148 0.000 1.030 94 S CA 1.153 59.450 58.200 0.161 0.000 0.999 94 S CB -0.391 62.966 63.200 0.263 0.000 0.844 94 S HN 0.436 nan 8.310 nan 0.000 0.459 95 S N 1.546 117.319 115.700 0.122 0.000 2.368 95 S HA -0.052 4.100 4.470 -0.531 0.000 0.225 95 S C 2.226 176.912 174.600 0.144 0.000 1.030 95 S CA 1.105 59.376 58.200 0.117 0.000 0.999 95 S CB -0.362 62.882 63.200 0.072 0.000 0.844 95 S HN 0.466 nan 8.310 nan 0.000 0.459 96 S N 1.563 117.337 115.700 0.123 0.000 2.356 96 S HA 0.025 4.176 4.470 -0.531 0.000 0.223 96 S C 1.820 176.526 174.600 0.177 0.000 1.032 96 S CA 0.988 59.281 58.200 0.155 0.000 1.005 96 S CB -0.399 62.864 63.200 0.106 0.000 0.867 96 S HN 0.395 nan 8.310 nan 0.000 0.449 97 I N 2.020 122.663 120.570 0.122 0.000 2.179 97 I HA -0.215 3.637 4.170 -0.531 0.000 0.242 97 I C 2.306 178.473 176.117 0.083 0.000 1.088 97 I CA 0.926 62.278 61.300 0.086 0.000 1.357 97 I CB -0.452 37.575 38.000 0.045 0.000 1.051 97 I HN 0.251 nan 8.210 nan 0.000 0.409 98 N N 0.743 119.511 118.700 0.113 0.000 2.069 98 N HA -0.234 4.187 4.740 -0.531 0.000 0.191 98 N C 1.818 177.411 175.510 0.139 0.000 1.031 98 N CA 1.526 54.645 53.050 0.116 0.000 0.852 98 N CB -0.471 38.107 38.487 0.152 0.000 1.018 98 N HN 0.272 nan 8.380 nan 0.000 0.423 99 F N 1.907 121.891 119.950 0.057 0.000 2.102 99 F HA -0.051 4.158 4.527 -0.530 0.000 0.298 99 F C 2.150 177.979 175.800 0.049 0.000 1.105 99 F CA 1.065 59.099 58.000 0.057 0.000 1.239 99 F CB -0.543 38.469 39.000 0.020 0.000 0.991 99 F HN -0.055 nan 8.300 nan 0.000 0.474 100 L N 0.112 121.202 121.223 -0.222 0.000 2.131 100 L HA -0.210 3.812 4.340 -0.531 0.000 0.210 100 L C 2.447 179.198 176.870 -0.199 0.000 1.092 100 L CA 1.755 56.409 54.840 -0.310 0.000 0.759 100 L CB -1.446 40.595 42.059 -0.031 0.000 0.903 100 L HN 0.344 nan 8.230 nan 0.000 0.435 101 T N -3.029 111.470 114.554 -0.091 0.000 3.077 101 T HA -0.144 3.887 4.350 -0.531 0.000 0.269 101 T C 1.748 176.424 174.700 -0.040 0.000 1.146 101 T CA 0.637 62.707 62.100 -0.051 0.000 1.091 101 T CB -0.292 68.554 68.868 -0.036 0.000 0.892 101 T HN 0.335 nan 8.240 nan 0.000 0.533 102 R N 0.375 120.835 120.500 -0.067 0.000 2.275 102 R HA 0.224 4.246 4.340 -0.531 0.000 0.199 102 R C 0.089 176.470 176.300 0.135 0.000 0.989 102 R CA -0.014 56.112 56.100 0.043 0.000 1.016 102 R CB 0.080 30.448 30.300 0.113 0.000 0.918 102 R HN 0.314 nan 8.270 nan 0.000 0.473 103 V N 1.593 121.540 119.914 0.056 0.000 2.455 103 V HA 0.018 3.820 4.120 -0.531 0.000 0.273 103 V C 0.503 176.660 176.094 0.105 0.000 1.045 103 V CA -0.283 62.095 62.300 0.131 0.000 0.976 103 V CB 1.464 33.273 31.823 -0.023 0.000 0.993 103 V HN 0.129 nan 8.190 nan 0.000 0.475 104 S N 4.202 120.025 115.700 0.205 0.000 2.544 104 S HA 0.384 4.535 4.470 -0.531 0.000 0.290 104 S C 1.288 175.907 174.600 0.032 0.000 1.276 104 S CA 0.861 59.188 58.200 0.212 0.000 1.075 104 S CB -0.078 63.381 63.200 0.432 0.000 0.849 104 S HN 1.639 nan 8.310 nan 0.000 0.494 105 G N 4.065 112.653 108.800 -0.352 0.000 2.238 105 G HA2 -0.184 3.458 3.960 -0.531 0.000 0.217 105 G HA3 -0.184 3.458 3.960 -0.531 0.000 0.217 105 G C 0.083 174.840 174.900 -0.238 0.000 0.996 105 G CA -0.018 44.672 45.100 -0.684 0.000 0.632 105 G HN 0.725 nan 8.290 nan 0.000 0.503 106 I N 2.386 122.898 120.570 -0.097 0.000 2.328 106 I HA 0.571 4.422 4.170 -0.531 0.000 0.287 106 I C 1.097 177.189 176.117 -0.041 0.000 1.012 106 I CA -0.219 61.076 61.300 -0.008 0.000 1.195 106 I CB 1.268 39.308 38.000 0.068 0.000 1.350 106 I HN 0.194 nan 8.210 nan 0.000 0.464 107 G N 6.107 114.870 108.800 -0.060 0.000 2.642 107 G HA2 0.402 4.044 3.960 -0.531 0.000 0.291 107 G HA3 0.402 4.044 3.960 -0.531 0.000 0.291 107 G C -2.101 172.755 174.900 -0.073 0.000 1.345 107 G CA -1.148 43.907 45.100 -0.076 0.000 1.043 107 G HN 0.309 nan 8.290 nan 0.000 0.528 108 P HA -0.152 nan 4.420 nan 0.000 0.215 108 P C 2.243 179.489 177.300 -0.090 0.000 1.157 108 P CA 2.001 65.045 63.100 -0.094 0.000 0.874 108 P CB 0.192 31.820 31.700 -0.120 0.000 0.790 109 S N -1.115 114.525 115.700 -0.101 0.000 2.338 109 S HA -0.153 3.999 4.470 -0.531 0.000 0.218 109 S C 2.018 176.523 174.600 -0.157 0.000 1.032 109 S CA 1.441 59.573 58.200 -0.114 0.000 0.999 109 S CB -1.157 61.977 63.200 -0.109 0.000 0.905 109 S HN 0.065 nan 8.310 nan 0.000 0.439 110 A N 1.413 124.124 122.820 -0.181 0.000 1.940 110 A HA 0.103 4.104 4.320 -0.531 0.000 0.219 110 A C 2.425 179.841 177.584 -0.280 0.000 1.176 110 A CA 2.037 53.876 52.037 -0.331 0.000 0.631 110 A CB -1.361 17.506 19.000 -0.221 0.000 0.814 110 A HN 0.747 nan 8.150 nan 0.000 0.446 111 A N -0.334 122.461 122.820 -0.042 0.000 1.877 111 A HA -0.182 3.820 4.320 -0.531 0.000 0.216 111 A C 2.269 179.880 177.584 0.045 0.000 1.186 111 A CA 1.811 53.899 52.037 0.086 0.000 0.620 111 A CB -0.509 18.516 19.000 0.040 0.000 0.822 111 A HN 0.556 nan 8.150 nan 0.000 0.443 112 R N -0.221 120.261 120.500 -0.029 0.000 2.115 112 R HA -0.134 3.888 4.340 -0.531 0.000 0.230 112 R C 2.228 178.501 176.300 -0.045 0.000 1.111 112 R CA 1.789 57.874 56.100 -0.026 0.000 0.976 112 R CB -0.221 30.051 30.300 -0.048 0.000 0.870 112 R HN 0.569 nan 8.270 nan 0.000 0.445 113 K N -0.373 119.946 120.400 -0.135 0.000 2.025 113 K HA -0.142 3.860 4.320 -0.531 0.000 0.207 113 K C 1.764 178.296 176.600 -0.113 0.000 1.049 113 K CA 1.561 57.738 56.287 -0.183 0.000 0.933 113 K CB -0.167 32.130 32.500 -0.338 0.000 0.714 113 K HN 0.043 nan 8.250 nan 0.000 0.438 114 F N 1.046 120.985 119.950 -0.019 0.000 2.095 114 F HA -0.208 4.001 4.527 -0.531 0.000 0.298 114 F C 2.280 178.076 175.800 -0.006 0.000 1.104 114 F CA 0.960 58.951 58.000 -0.015 0.000 1.232 114 F CB -0.910 38.077 39.000 -0.021 0.000 0.987 114 F HN -0.149 nan 8.300 nan 0.000 0.475 115 V N -0.018 120.009 119.914 0.188 0.000 2.469 115 V HA -0.279 3.523 4.120 -0.531 0.000 0.251 115 V C 1.891 178.028 176.094 0.073 0.000 1.064 115 V CA 2.007 64.374 62.300 0.112 0.000 1.066 115 V CB -0.635 31.238 31.823 0.084 0.000 0.667 115 V HN 0.239 nan 8.190 nan 0.000 0.461 116 D N 0.053 120.483 120.400 0.051 0.000 2.219 116 D HA -0.113 4.208 4.640 -0.531 0.000 0.205 116 D C 1.968 178.291 176.300 0.038 0.000 0.970 116 D CA 0.917 54.934 54.000 0.028 0.000 0.851 116 D CB -0.106 40.695 40.800 0.002 0.000 0.943 116 D HN 0.583 nan 8.370 nan 0.000 0.488 117 E N -0.530 119.709 120.200 0.065 0.000 2.479 117 E HA 0.239 4.271 4.350 -0.531 0.000 0.193 117 E C 1.114 177.753 176.600 0.066 0.000 1.049 117 E CA 0.238 56.680 56.400 0.070 0.000 0.870 117 E CB 0.531 30.297 29.700 0.110 0.000 0.944 117 E HN 0.229 nan 8.360 nan 0.000 0.492 118 G N 1.824 110.660 108.800 0.062 0.000 2.176 118 G HA2 -0.282 3.359 3.960 -0.531 0.000 0.253 118 G HA3 -0.282 3.359 3.960 -0.531 0.000 0.253 118 G C 0.276 175.200 174.900 0.040 0.000 0.979 118 G CA -0.169 44.957 45.100 0.043 0.000 0.641 118 G HN 0.265 nan 8.290 nan 0.000 0.530 119 I N 0.756 121.366 120.570 0.066 0.000 2.281 119 I HA 0.329 4.181 4.170 -0.531 0.000 0.293 119 I C 1.021 177.164 176.117 0.044 0.000 1.085 119 I CA -0.104 61.211 61.300 0.025 0.000 1.257 119 I CB 0.984 38.980 38.000 -0.006 0.000 1.430 119 I HN 0.071 nan 8.210 nan 0.000 0.489 120 K N 2.991 123.409 120.400 0.029 0.000 2.481 120 K HA 0.156 4.158 4.320 -0.531 0.000 0.210 120 K C 0.488 177.137 176.600 0.081 0.000 1.161 120 K CA 0.038 56.363 56.287 0.064 0.000 1.023 120 K CB 1.016 33.546 32.500 0.048 0.000 0.971 120 K HN 0.702 nan 8.250 nan 0.000 0.577 121 T N -2.509 112.064 114.554 0.032 0.000 2.831 121 T HA 0.255 4.286 4.350 -0.531 0.000 0.287 121 T C 0.705 175.438 174.700 0.055 0.000 1.070 121 T CA -0.878 61.230 62.100 0.013 0.000 1.010 121 T CB 1.207 70.017 68.868 -0.096 0.000 1.264 121 T HN -0.101 nan 8.240 nan 0.000 0.532 122 L N 1.500 122.743 121.223 0.033 0.000 2.046 122 L HA 0.117 4.138 4.340 -0.531 0.000 0.208 122 L C 3.054 179.874 176.870 -0.083 0.000 1.077 122 L CA 2.965 57.791 54.840 -0.025 0.000 0.747 122 L CB -1.463 40.550 42.059 -0.077 0.000 0.896 122 L HN 1.038 nan 8.230 nan 0.000 0.432 123 E N -0.799 119.354 120.200 -0.078 0.000 2.110 123 E HA -0.249 3.783 4.350 -0.531 0.000 0.193 123 E C 1.841 178.395 176.600 -0.076 0.000 0.988 123 E CA 1.617 57.973 56.400 -0.074 0.000 0.804 123 E CB -0.956 28.705 29.700 -0.065 0.000 0.745 123 E HN 0.668 nan 8.360 nan 0.000 0.458 124 D N 0.255 120.611 120.400 -0.075 0.000 2.117 124 D HA -0.061 4.261 4.640 -0.531 0.000 0.198 124 D C 2.164 178.388 176.300 -0.126 0.000 0.982 124 D CA 0.931 54.882 54.000 -0.082 0.000 0.828 124 D CB -0.186 40.574 40.800 -0.066 0.000 0.967 124 D HN 0.422 nan 8.370 nan 0.000 0.464 125 L N 0.450 121.575 121.223 -0.163 0.000 2.046 125 L HA -0.119 3.903 4.340 -0.531 0.000 0.208 125 L C 2.647 179.413 176.870 -0.173 0.000 1.077 125 L CA 1.070 55.770 54.840 -0.233 0.000 0.747 125 L CB -0.255 41.645 42.059 -0.264 0.000 0.896 125 L HN -0.074 nan 8.230 nan 0.000 0.432 126 R N 0.728 121.147 120.500 -0.134 0.000 2.120 126 R HA -0.163 3.859 4.340 -0.531 0.000 0.234 126 R C 1.840 178.088 176.300 -0.087 0.000 1.123 126 R CA 1.422 57.457 56.100 -0.108 0.000 0.975 126 R CB -0.171 30.073 30.300 -0.092 0.000 0.866 126 R HN 0.447 nan 8.270 nan 0.000 0.446 127 K N -0.555 119.797 120.400 -0.080 0.000 2.437 127 K HA 0.105 4.107 4.320 -0.531 0.000 0.198 127 K C 0.340 176.905 176.600 -0.058 0.000 1.024 127 K CA 0.322 56.572 56.287 -0.060 0.000 1.148 127 K CB 0.435 32.905 32.500 -0.049 0.000 0.860 127 K HN -0.010 nan 8.250 nan 0.000 0.515 128 N N 1.615 120.268 118.700 -0.079 0.000 2.466 128 N HA 0.052 4.473 4.740 -0.531 0.000 0.272 128 N C -0.164 175.302 175.510 -0.074 0.000 1.455 128 N CA 0.000 53.007 53.050 -0.072 0.000 0.875 128 N CB 0.876 39.307 38.487 -0.093 0.000 1.372 128 N HN 0.285 nan 8.380 nan 0.000 0.492 129 E N 0.956 121.116 120.200 -0.066 0.000 2.171 129 E HA -0.212 3.820 4.350 -0.531 0.000 0.197 129 E C 1.131 177.722 176.600 -0.015 0.000 0.997 129 E CA 1.246 57.614 56.400 -0.053 0.000 0.810 129 E CB 0.066 29.738 29.700 -0.047 0.000 0.738 129 E HN 0.477 nan 8.360 nan 0.000 0.467 130 D N 1.422 121.819 120.400 -0.006 0.000 2.190 130 D HA -0.226 4.096 4.640 -0.531 0.000 0.200 130 D C 1.252 177.576 176.300 0.038 0.000 0.992 130 D CA 1.187 55.197 54.000 0.016 0.000 0.854 130 D CB -0.309 40.498 40.800 0.013 0.000 0.936 130 D HN 0.172 nan 8.370 nan 0.000 0.462 131 K N -0.157 120.272 120.400 0.048 0.000 2.444 131 K HA 0.221 4.223 4.320 -0.531 0.000 0.193 131 K C 0.456 177.159 176.600 0.171 0.000 1.024 131 K CA -0.076 56.281 56.287 0.116 0.000 1.077 131 K CB 0.524 33.126 32.500 0.170 0.000 0.833 131 K HN 0.220 nan 8.250 nan 0.000 0.517 132 L N 2.028 123.310 121.223 0.098 0.000 2.331 132 L HA 0.216 4.238 4.340 -0.531 0.000 0.275 132 L C 0.155 177.088 176.870 0.105 0.000 1.022 132 L CA -1.205 53.705 54.840 0.117 0.000 0.812 132 L CB 1.091 43.165 42.059 0.026 0.000 1.257 132 L HN 0.120 nan 8.230 nan 0.000 0.435 133 N N -0.859 117.912 118.700 0.119 0.000 2.379 133 N HA -0.003 4.419 4.740 -0.531 0.000 0.260 133 N C 0.758 176.358 175.510 0.150 0.000 1.254 133 N CA -0.238 52.886 53.050 0.124 0.000 0.958 133 N CB 0.226 38.782 38.487 0.114 0.000 1.208 133 N HN 0.574 nan 8.380 nan 0.000 0.532 134 H N -0.999 118.123 119.070 0.088 0.000 2.289 134 H HA -0.219 4.019 4.556 -0.531 0.000 0.296 134 H C 1.908 177.321 175.328 0.142 0.000 1.091 134 H CA 2.623 58.726 56.048 0.092 0.000 1.274 134 H CB -0.602 29.207 29.762 0.077 0.000 1.364 134 H HN 0.828 nan 8.280 nan 0.000 0.490 135 H N -0.429 118.622 119.070 -0.033 0.000 2.290 135 H HA -0.157 4.080 4.556 -0.531 0.000 0.298 135 H C 2.324 177.624 175.328 -0.048 0.000 1.087 135 H CA 1.645 57.652 56.048 -0.068 0.000 1.291 135 H CB 0.134 29.908 29.762 0.020 0.000 1.369 135 H HN 0.515 nan 8.280 nan 0.000 0.492 136 Q N -0.015 119.879 119.800 0.157 0.000 2.135 136 Q HA -0.204 3.817 4.340 -0.531 0.000 0.204 136 Q C 2.508 178.527 176.000 0.032 0.000 0.981 136 Q CA 1.497 57.346 55.803 0.077 0.000 0.856 136 Q CB -0.097 28.680 28.738 0.064 0.000 0.902 136 Q HN 0.438 nan 8.270 nan 0.000 0.425 137 R N 0.479 120.976 120.500 -0.005 0.000 2.081 137 R HA -0.142 3.880 4.340 -0.531 0.000 0.235 137 R C 1.989 178.222 176.300 -0.112 0.000 1.131 137 R CA 1.238 57.300 56.100 -0.062 0.000 0.960 137 R CB 0.007 30.280 30.300 -0.045 0.000 0.856 137 R HN 0.184 nan 8.270 nan 0.000 0.436 138 I N 0.344 120.835 120.570 -0.132 0.000 2.353 138 I HA -0.064 3.787 4.170 -0.531 0.000 0.248 138 I C 2.402 178.526 176.117 0.011 0.000 1.119 138 I CA 1.404 62.643 61.300 -0.102 0.000 1.417 138 I CB -1.625 36.330 38.000 -0.075 0.000 1.078 138 I HN 0.386 nan 8.210 nan 0.000 0.421 139 G N 1.176 110.057 108.800 0.135 0.000 2.422 139 G HA2 -0.239 3.403 3.960 -0.531 0.000 0.218 139 G HA3 -0.239 3.403 3.960 -0.531 0.000 0.218 139 G C 1.753 176.692 174.900 0.065 0.000 1.146 139 G CA 0.584 45.816 45.100 0.220 0.000 0.769 139 G HN 0.338 nan 8.290 nan 0.000 0.547 140 L N 0.602 121.815 121.223 -0.018 0.000 2.072 140 L HA 0.194 4.216 4.340 -0.531 0.000 0.205 140 L C 2.610 179.399 176.870 -0.135 0.000 1.079 140 L CA 2.271 57.074 54.840 -0.061 0.000 0.752 140 L CB -0.534 41.453 42.059 -0.120 0.000 0.906 140 L HN 0.215 nan 8.230 nan 0.000 0.436 141 K N -0.987 119.245 120.400 -0.280 0.000 2.044 141 K HA -0.239 3.763 4.320 -0.531 0.000 0.210 141 K C 0.844 177.073 176.600 -0.618 0.000 1.049 141 K CA 2.046 58.028 56.287 -0.508 0.000 0.927 141 K CB -0.288 31.751 32.500 -0.767 0.000 0.713 141 K HN 0.422 nan 8.250 nan 0.000 0.443 142 Y N -0.092 119.961 120.300 -0.410 0.000 2.683 142 Y HA 0.104 4.336 4.550 -0.530 0.000 0.297 142 Y C 0.993 176.512 175.900 -0.636 0.000 1.147 142 Y CA -0.863 56.832 58.100 -0.675 0.000 1.274 142 Y CB -0.467 37.206 38.460 -1.312 0.000 1.143 142 Y HN 0.090 nan 8.280 nan 0.000 0.527 143 F N 1.019 120.796 119.950 -0.289 0.000 2.063 143 F HA -0.227 3.982 4.527 -0.529 0.000 0.298 143 F C 2.229 177.998 175.800 -0.050 0.000 1.109 143 F CA 2.228 60.145 58.000 -0.139 0.000 1.212 143 F CB -0.595 38.359 39.000 -0.077 0.000 0.973 143 F HN 0.185 nan 8.300 nan 0.000 0.480 144 G N -0.516 108.240 108.800 -0.073 0.000 2.421 144 G HA2 -0.270 3.371 3.960 -0.531 0.000 0.216 144 G HA3 -0.270 3.371 3.960 -0.531 0.000 0.216 144 G C 1.382 176.220 174.900 -0.102 0.000 1.171 144 G CA 1.008 46.043 45.100 -0.108 0.000 0.775 144 G HN 0.359 nan 8.290 nan 0.000 0.543 145 D N 0.559 120.932 120.400 -0.045 0.000 2.104 145 D HA -0.097 4.225 4.640 -0.531 0.000 0.194 145 D C 2.135 178.531 176.300 0.160 0.000 0.994 145 D CA 0.626 54.657 54.000 0.052 0.000 0.830 145 D CB -0.411 40.444 40.800 0.091 0.000 0.959 145 D HN 0.240 nan 8.370 nan 0.000 0.452 146 F N 1.302 121.225 119.950 -0.046 0.000 2.494 146 F HA -0.046 4.164 4.527 -0.528 0.000 0.298 146 F C 2.202 177.926 175.800 -0.126 0.000 1.106 146 F CA 0.414 58.368 58.000 -0.076 0.000 1.452 146 F CB -0.522 38.444 39.000 -0.056 0.000 1.085 146 F HN 0.011 nan 8.300 nan 0.000 0.569 147 E N 0.443 120.633 120.200 -0.016 0.000 2.230 147 E HA -0.042 3.990 4.350 -0.531 0.000 0.192 147 E C 0.714 177.307 176.600 -0.012 0.000 0.987 147 E CA 0.279 56.630 56.400 -0.083 0.000 0.841 147 E CB 0.076 29.658 29.700 -0.197 0.000 0.783 147 E HN 0.355 nan 8.360 nan 0.000 0.481 148 K N 1.580 121.992 120.400 0.021 0.000 2.295 148 K HA 0.174 4.176 4.320 -0.531 0.000 0.270 148 K C 0.542 177.162 176.600 0.034 0.000 1.011 148 K CA -0.340 55.967 56.287 0.033 0.000 0.953 148 K CB 0.910 33.441 32.500 0.051 0.000 0.956 148 K HN -0.176 nan 8.250 nan 0.000 0.477 149 R N 1.580 122.097 120.500 0.029 0.000 2.543 149 R HA 0.377 4.399 4.340 -0.531 0.000 0.268 149 R C 0.234 176.551 176.300 0.029 0.000 1.067 149 R CA -0.473 55.641 56.100 0.023 0.000 1.142 149 R CB 0.368 30.681 30.300 0.022 0.000 1.110 149 R HN 0.553 nan 8.270 nan 0.000 0.549 150 I N 3.065 123.647 120.570 0.020 0.000 2.355 150 I HA 0.257 4.109 4.170 -0.531 0.000 0.288 150 I C -2.155 173.981 176.117 0.030 0.000 0.999 150 I CA -2.414 58.897 61.300 0.019 0.000 1.163 150 I CB 1.815 39.811 38.000 -0.007 0.000 1.316 150 I HN 0.111 nan 8.210 nan 0.000 0.454 151 P HA 0.113 nan 4.420 nan 0.000 0.268 151 P C 0.595 177.929 177.300 0.056 0.000 1.205 151 P CA -0.340 62.788 63.100 0.046 0.000 0.771 151 P CB 0.736 32.468 31.700 0.052 0.000 0.858 152 R N 2.941 123.488 120.500 0.077 0.000 2.139 152 R HA -0.245 3.777 4.340 -0.531 0.000 0.243 152 R C 1.838 178.208 176.300 0.117 0.000 1.145 152 R CA 1.774 57.956 56.100 0.136 0.000 0.976 152 R CB -0.234 30.136 30.300 0.116 0.000 0.866 152 R HN 0.562 nan 8.270 nan 0.000 0.449 153 E N 0.417 120.659 120.200 0.070 0.000 2.085 153 E HA -0.240 3.791 4.350 -0.531 0.000 0.194 153 E C 1.513 178.123 176.600 0.017 0.000 0.994 153 E CA 1.647 58.078 56.400 0.051 0.000 0.801 153 E CB 0.042 29.770 29.700 0.047 0.000 0.743 153 E HN 0.491 nan 8.360 nan 0.000 0.453 154 E N -0.529 119.668 120.200 -0.005 0.000 2.152 154 E HA -0.141 3.891 4.350 -0.531 0.000 0.192 154 E C 2.114 178.655 176.600 -0.098 0.000 0.983 154 E CA 0.731 57.080 56.400 -0.085 0.000 0.818 154 E CB 0.041 29.677 29.700 -0.107 0.000 0.758 154 E HN 0.317 nan 8.360 nan 0.000 0.467 155 M N 0.286 119.850 119.600 -0.061 0.000 2.159 155 M HA -0.132 4.030 4.480 -0.531 0.000 0.263 155 M C 2.242 178.398 176.300 -0.241 0.000 1.063 155 M CA 1.250 56.453 55.300 -0.162 0.000 1.110 155 M CB -0.641 31.901 32.600 -0.097 0.000 1.374 155 M HN 0.194 nan 8.290 nan 0.000 0.411 156 L N -0.515 120.668 121.223 -0.067 0.000 2.093 156 L HA -0.234 3.787 4.340 -0.531 0.000 0.208 156 L C 2.536 179.351 176.870 -0.090 0.000 1.085 156 L CA 1.178 55.997 54.840 -0.035 0.000 0.755 156 L CB -0.509 41.594 42.059 0.074 0.000 0.904 156 L HN 0.382 nan 8.230 nan 0.000 0.435 157 Q N -0.645 119.099 119.800 -0.093 0.000 2.079 157 Q HA -0.191 3.831 4.340 -0.531 0.000 0.200 157 Q C 2.293 178.199 176.000 -0.156 0.000 0.974 157 Q CA 1.477 57.214 55.803 -0.110 0.000 0.840 157 Q CB -0.112 28.553 28.738 -0.121 0.000 0.898 157 Q HN 0.496 nan 8.270 nan 0.000 0.430 158 M N 0.234 119.740 119.600 -0.158 0.000 2.117 158 M HA -0.233 3.929 4.480 -0.531 0.000 0.262 158 M C 2.355 178.485 176.300 -0.284 0.000 1.065 158 M CA 1.516 56.719 55.300 -0.163 0.000 1.114 158 M CB -0.235 32.355 32.600 -0.018 0.000 1.361 158 M HN 0.211 nan 8.290 nan 0.000 0.408 159 Q N 0.681 120.318 119.800 -0.272 0.000 2.061 159 Q HA -0.277 3.745 4.340 -0.531 0.000 0.204 159 Q C 1.566 177.439 176.000 -0.212 0.000 0.984 159 Q CA 2.321 57.962 55.803 -0.269 0.000 0.846 159 Q CB -0.135 28.422 28.738 -0.301 0.000 0.902 159 Q HN 0.489 nan 8.270 nan 0.000 0.421 160 D N -0.261 120.033 120.400 -0.177 0.000 2.123 160 D HA -0.174 4.148 4.640 -0.531 0.000 0.196 160 D C 1.807 177.993 176.300 -0.190 0.000 0.992 160 D CA 1.613 55.528 54.000 -0.142 0.000 0.833 160 D CB -0.125 40.614 40.800 -0.103 0.000 0.954 160 D HN 0.393 nan 8.370 nan 0.000 0.455 161 I N -0.438 119.963 120.570 -0.282 0.000 2.163 161 I HA -0.229 3.623 4.170 -0.531 0.000 0.240 161 I C 2.403 178.277 176.117 -0.405 0.000 1.081 161 I CA 0.548 61.627 61.300 -0.368 0.000 1.353 161 I CB -0.241 37.407 38.000 -0.586 0.000 1.054 161 I HN 0.015 nan 8.210 nan 0.000 0.407 162 V N 0.812 120.437 119.914 -0.482 0.000 2.255 162 V HA -0.292 3.510 4.120 -0.531 0.000 0.247 162 V C 2.417 178.381 176.094 -0.216 0.000 1.051 162 V CA 1.761 63.843 62.300 -0.364 0.000 1.018 162 V CB -0.503 31.144 31.823 -0.293 0.000 0.641 162 V HN 0.276 nan 8.190 nan 0.000 0.445 163 L N 0.269 121.392 121.223 -0.166 0.000 2.017 163 L HA -0.146 3.876 4.340 -0.531 0.000 0.208 163 L C 2.278 179.094 176.870 -0.090 0.000 1.073 163 L CA 1.833 56.613 54.840 -0.099 0.000 0.745 163 L CB -1.118 40.901 42.059 -0.066 0.000 0.894 163 L HN 0.343 nan 8.230 nan 0.000 0.432 164 N N -0.562 118.075 118.700 -0.105 0.000 2.120 164 N HA -0.166 4.255 4.740 -0.531 0.000 0.188 164 N C 1.726 177.184 175.510 -0.086 0.000 1.024 164 N CA 1.060 54.060 53.050 -0.083 0.000 0.852 164 N CB -0.020 38.416 38.487 -0.085 0.000 1.003 164 N HN 0.358 nan 8.380 nan 0.000 0.424 165 E N 0.847 120.969 120.200 -0.129 0.000 2.110 165 E HA -0.065 3.966 4.350 -0.531 0.000 0.193 165 E C 2.211 178.746 176.600 -0.109 0.000 0.988 165 E CA 0.382 56.709 56.400 -0.123 0.000 0.804 165 E CB -0.384 29.216 29.700 -0.166 0.000 0.745 165 E HN 0.117 nan 8.360 nan 0.000 0.458 166 V N 1.628 121.463 119.914 -0.131 0.000 2.343 166 V HA -0.237 3.565 4.120 -0.531 0.000 0.247 166 V C 2.545 178.636 176.094 -0.005 0.000 1.051 166 V CA 1.807 64.016 62.300 -0.152 0.000 1.036 166 V CB -0.411 31.298 31.823 -0.190 0.000 0.654 166 V HN 0.234 nan 8.190 nan 0.000 0.451 167 K N 0.212 120.618 120.400 0.009 0.000 2.103 167 K HA -0.247 3.755 4.320 -0.531 0.000 0.207 167 K C 2.183 178.817 176.600 0.057 0.000 1.048 167 K CA 1.692 58.010 56.287 0.051 0.000 0.930 167 K CB -0.112 32.396 32.500 0.014 0.000 0.716 167 K HN 0.421 nan 8.250 nan 0.000 0.444 168 K N 0.056 120.468 120.400 0.021 0.000 2.147 168 K HA -0.097 3.904 4.320 -0.531 0.000 0.205 168 K C 1.979 178.607 176.600 0.048 0.000 1.049 168 K CA 1.302 57.600 56.287 0.019 0.000 0.936 168 K CB 0.056 32.550 32.500 -0.010 0.000 0.722 168 K HN -0.001 nan 8.250 nan 0.000 0.446 169 V N 0.731 120.690 119.914 0.074 0.000 2.283 169 V HA -0.122 3.680 4.120 -0.531 0.000 0.243 169 V C 0.690 176.906 176.094 0.204 0.000 1.039 169 V CA 1.211 63.589 62.300 0.129 0.000 1.016 169 V CB -0.155 31.753 31.823 0.142 0.000 0.650 169 V HN 0.350 nan 8.190 nan 0.000 0.449 170 D N -1.581 119.006 120.400 0.311 0.000 2.861 170 D HA 0.132 4.453 4.640 -0.531 0.000 0.216 170 D C 0.886 177.304 176.300 0.198 0.000 1.323 170 D CA 0.577 54.707 54.000 0.216 0.000 0.917 170 D CB 2.024 42.888 40.800 0.106 0.000 1.582 170 D HN 0.133 nan 8.370 nan 0.000 0.576 171 S N 2.638 118.390 115.700 0.086 0.000 2.440 171 S HA -0.167 3.984 4.470 -0.531 0.000 0.238 171 S C 1.061 175.666 174.600 0.008 0.000 1.010 171 S CA 1.028 59.256 58.200 0.048 0.000 0.972 171 S CB -0.089 63.120 63.200 0.015 0.000 0.774 171 S HN 0.579 nan 8.310 nan 0.000 0.501 172 E N -0.384 119.775 120.200 -0.068 0.000 2.481 172 E HA 0.093 4.125 4.350 -0.531 0.000 0.195 172 E C -0.515 175.958 176.600 -0.212 0.000 1.047 172 E CA -0.142 56.131 56.400 -0.212 0.000 0.867 172 E CB -0.001 29.457 29.700 -0.404 0.000 0.858 172 E HN 0.613 nan 8.360 nan 0.000 0.513 173 Y N 0.662 120.935 120.300 -0.046 0.000 2.457 173 Y HA 0.098 4.329 4.550 -0.532 0.000 0.341 173 Y C 0.616 176.511 175.900 -0.008 0.000 1.240 173 Y CA 0.380 58.501 58.100 0.035 0.000 1.437 173 Y CB 0.505 39.028 38.460 0.106 0.000 1.328 173 Y HN -0.123 nan 8.280 nan 0.000 0.588 174 I N 2.632 123.327 120.570 0.209 0.000 2.468 174 I HA 0.470 4.321 4.170 -0.531 0.000 0.285 174 I C -0.827 175.362 176.117 0.120 0.000 1.039 174 I CA -0.827 60.529 61.300 0.095 0.000 1.074 174 I CB 1.432 39.431 38.000 -0.002 0.000 1.228 174 I HN 0.604 nan 8.210 nan 0.000 0.436 175 A N 4.404 127.275 122.820 0.085 0.000 2.303 175 A HA 0.818 4.820 4.320 -0.531 0.000 0.320 175 A C -0.356 177.288 177.584 0.101 0.000 1.192 175 A CA -0.386 51.701 52.037 0.084 0.000 0.821 175 A CB 0.912 19.921 19.000 0.016 0.000 1.188 175 A HN 0.598 nan 8.150 nan 0.000 0.492 176 T N 2.196 116.847 114.554 0.163 0.000 2.809 176 T HA 0.433 4.465 4.350 -0.531 0.000 0.284 176 T C -0.289 174.518 174.700 0.178 0.000 0.992 176 T CA -0.352 61.862 62.100 0.190 0.000 0.957 176 T CB 1.256 70.300 68.868 0.293 0.000 0.942 176 T HN 0.411 nan 8.240 nan 0.000 0.439 177 V N 3.564 123.556 119.914 0.129 0.000 2.455 177 V HA 0.207 4.009 4.120 -0.531 0.000 0.273 177 V C 0.586 176.782 176.094 0.169 0.000 1.045 177 V CA -0.289 62.053 62.300 0.071 0.000 0.976 177 V CB -0.102 31.640 31.823 -0.135 0.000 0.993 177 V HN 1.086 nan 8.190 nan 0.000 0.475 178 C N 3.209 122.544 119.300 0.058 0.000 2.920 178 C HA 0.925 5.067 4.460 -0.531 0.000 0.114 178 C C 1.541 176.485 174.990 -0.076 0.000 2.675 178 C CA 0.401 59.429 59.018 0.017 0.000 1.955 178 C CB -0.019 27.725 27.740 0.008 0.000 3.024 178 C HN 1.233 nan 8.230 nan 0.000 0.366 179 G N 1.012 109.677 108.800 -0.225 0.000 2.578 179 G HA2 -0.301 3.341 3.960 -0.531 0.000 0.275 179 G HA3 -0.301 3.341 3.960 -0.531 0.000 0.275 179 G C 0.992 175.846 174.900 -0.078 0.000 1.271 179 G CA 1.215 46.192 45.100 -0.205 0.000 0.941 179 G HN 1.559 nan 8.290 nan 0.000 0.564 180 S N -0.903 114.764 115.700 -0.054 0.000 2.419 180 S HA -0.044 4.107 4.470 -0.531 0.000 0.233 180 S C 2.116 176.717 174.600 0.002 0.000 1.016 180 S CA 2.075 60.256 58.200 -0.031 0.000 0.974 180 S CB -0.283 62.904 63.200 -0.022 0.000 0.786 180 S HN 1.296 nan 8.310 nan 0.000 0.492 181 F N 2.956 122.854 119.950 -0.087 0.000 2.102 181 F HA 0.028 4.239 4.527 -0.526 0.000 0.298 181 F C 2.628 178.396 175.800 -0.053 0.000 1.105 181 F CA 1.668 59.630 58.000 -0.064 0.000 1.239 181 F CB -0.399 38.563 39.000 -0.062 0.000 0.991 181 F HN 0.136 nan 8.300 nan 0.000 0.474 182 R N 0.361 120.869 120.500 0.013 0.000 2.189 182 R HA -0.045 3.976 4.340 -0.531 0.000 0.223 182 R C 1.879 178.094 176.300 -0.143 0.000 1.092 182 R CA 0.969 57.028 56.100 -0.068 0.000 0.989 182 R CB -0.166 30.166 30.300 0.052 0.000 0.876 182 R HN 0.257 nan 8.270 nan 0.000 0.457 183 R N -0.792 119.626 120.500 -0.138 0.000 2.310 183 R HA 0.106 4.128 4.340 -0.531 0.000 0.202 183 R C 0.722 176.921 176.300 -0.169 0.000 0.933 183 R CA 0.613 56.625 56.100 -0.146 0.000 1.054 183 R CB 0.569 30.793 30.300 -0.128 0.000 0.985 183 R HN 0.467 nan 8.270 nan 0.000 0.489 184 G N 0.770 109.428 108.800 -0.237 0.000 2.159 184 G HA2 -0.328 3.314 3.960 -0.531 0.000 0.256 184 G HA3 -0.328 3.314 3.960 -0.531 0.000 0.256 184 G C 0.309 175.106 174.900 -0.171 0.000 0.977 184 G CA 0.078 45.036 45.100 -0.236 0.000 0.652 184 G HN 0.523 nan 8.290 nan 0.000 0.531 185 A N -0.029 122.712 122.820 -0.132 0.000 2.531 185 A HA 0.530 4.531 4.320 -0.531 0.000 0.236 185 A C 1.293 178.850 177.584 -0.045 0.000 1.062 185 A CA 0.816 52.812 52.037 -0.069 0.000 0.760 185 A CB 0.313 19.292 19.000 -0.035 0.000 0.995 185 A HN 0.262 nan 8.150 nan 0.000 0.501 186 E N 0.221 120.406 120.200 -0.025 0.000 2.502 186 E HA 0.036 4.068 4.350 -0.531 0.000 0.194 186 E C 0.231 176.844 176.600 0.023 0.000 1.062 186 E CA 1.052 57.450 56.400 -0.004 0.000 0.867 186 E CB -0.118 29.577 29.700 -0.008 0.000 0.888 186 E HN 0.747 nan 8.360 nan 0.000 0.510 187 S N -1.369 114.346 115.700 0.025 0.000 2.543 187 S HA 0.579 4.731 4.470 -0.531 0.000 0.274 187 S C -0.609 174.010 174.600 0.032 0.000 1.149 187 S CA -0.840 57.381 58.200 0.035 0.000 0.866 187 S CB 2.033 65.247 63.200 0.024 0.000 1.111 187 S HN -0.139 nan 8.310 nan 0.000 0.457 188 S N 0.530 116.250 115.700 0.033 0.000 2.568 188 S HA 0.723 4.874 4.470 -0.531 0.000 0.293 188 S C 1.097 175.693 174.600 -0.008 0.000 1.089 188 S CA -0.435 57.775 58.200 0.016 0.000 0.945 188 S CB 1.619 64.838 63.200 0.032 0.000 1.077 188 S HN 1.150 nan 8.310 nan 0.000 0.485 189 G N 0.518 109.303 108.800 -0.026 0.000 2.511 189 G HA2 0.230 3.872 3.960 -0.531 0.000 0.217 189 G HA3 0.230 3.872 3.960 -0.531 0.000 0.217 189 G C 0.018 174.875 174.900 -0.072 0.000 1.133 189 G CA 0.729 45.806 45.100 -0.038 0.000 0.792 189 G HN 0.789 nan 8.290 nan 0.000 0.539 190 D N -2.271 118.078 120.400 -0.085 0.000 2.865 190 D HA 0.318 4.639 4.640 -0.531 0.000 0.343 190 D C -0.743 175.492 176.300 -0.108 0.000 1.372 190 D CA -0.839 53.090 54.000 -0.119 0.000 0.862 190 D CB 0.445 41.146 40.800 -0.164 0.000 1.425 190 D HN -0.017 nan 8.370 nan 0.000 0.501 191 M N 0.208 119.740 119.600 -0.113 0.000 2.311 191 M HA 0.465 4.626 4.480 -0.531 0.000 0.325 191 M C -1.875 174.353 176.300 -0.118 0.000 1.061 191 M CA -0.463 54.771 55.300 -0.110 0.000 0.957 191 M CB 1.636 34.195 32.600 -0.068 0.000 1.646 191 M HN 0.266 nan 8.290 nan 0.000 0.434 192 D N 4.811 125.097 120.400 -0.190 0.000 2.492 192 D HA 0.434 4.755 4.640 -0.531 0.000 0.248 192 D C -1.155 175.083 176.300 -0.104 0.000 1.101 192 D CA -0.181 53.629 54.000 -0.316 0.000 0.840 192 D CB 2.422 42.687 40.800 -0.891 0.000 1.209 192 D HN 0.376 nan 8.370 nan 0.000 0.524 193 V N 2.776 122.819 119.914 0.214 0.000 2.409 193 V HA 0.288 4.090 4.120 -0.531 0.000 0.291 193 V C -0.105 176.280 176.094 0.485 0.000 1.020 193 V CA -0.904 61.564 62.300 0.281 0.000 0.848 193 V CB 1.799 33.722 31.823 0.167 0.000 0.990 193 V HN 0.354 nan 8.190 nan 0.000 0.430 194 L N 5.848 127.327 121.223 0.428 0.000 2.289 194 L HA 0.727 4.749 4.340 -0.531 0.000 0.285 194 L C -0.787 176.235 176.870 0.253 0.000 1.049 194 L CA -0.021 55.028 54.840 0.348 0.000 0.804 194 L CB 1.336 43.616 42.059 0.369 0.000 1.195 194 L HN 0.644 nan 8.230 nan 0.000 0.428 195 L N 4.514 125.868 121.223 0.219 0.000 2.381 195 L HA 0.856 4.878 4.340 -0.531 0.000 0.268 195 L C -0.519 176.518 176.870 0.278 0.000 0.997 195 L CA 0.205 55.176 54.840 0.218 0.000 0.818 195 L CB 2.236 44.392 42.059 0.162 0.000 1.310 195 L HN 0.864 nan 8.230 nan 0.000 0.416 196 T N 0.097 114.830 114.554 0.298 0.000 2.896 196 T HA 0.588 4.619 4.350 -0.531 0.000 0.297 196 T C -1.270 173.633 174.700 0.337 0.000 1.108 196 T CA -0.650 61.627 62.100 0.296 0.000 1.004 196 T CB 1.539 70.509 68.868 0.171 0.000 1.159 196 T HN 0.758 nan 8.240 nan 0.000 0.499 197 H N 1.700 120.882 119.070 0.187 0.000 3.029 197 H HA 0.345 4.582 4.556 -0.531 0.000 0.358 197 H C -2.381 172.967 175.328 0.034 0.000 1.129 197 H CA -1.838 54.235 56.048 0.041 0.000 1.230 197 H CB 2.834 32.544 29.762 -0.087 0.000 1.827 197 H HN 0.445 nan 8.280 nan 0.000 0.530 198 P HA -0.192 nan 4.420 nan 0.000 0.217 198 P C 1.121 178.494 177.300 0.121 0.000 1.148 198 P CA 1.690 64.754 63.100 -0.060 0.000 0.828 198 P CB 0.148 31.745 31.700 -0.171 0.000 0.783 199 S N -2.033 113.883 115.700 0.361 0.000 2.555 199 S HA -0.045 4.107 4.470 -0.531 0.000 0.230 199 S C 0.485 175.244 174.600 0.266 0.000 0.978 199 S CA -0.198 58.155 58.200 0.255 0.000 0.934 199 S CB -0.964 62.347 63.200 0.186 0.000 0.766 199 S HN 0.066 nan 8.310 nan 0.000 0.533 200 F N 3.256 123.268 119.950 0.104 0.000 2.430 200 F HA 0.596 4.805 4.527 -0.530 0.000 0.362 200 F C -0.167 175.667 175.800 0.056 0.000 1.103 200 F CA -0.863 57.175 58.000 0.063 0.000 1.045 200 F CB 1.189 40.234 39.000 0.074 0.000 1.276 200 F HN 0.186 nan 8.300 nan 0.000 0.444 201 T N 0.325 114.731 114.554 -0.248 0.000 2.864 201 T HA 0.343 4.375 4.350 -0.531 0.000 0.289 201 T C 0.903 175.391 174.700 -0.354 0.000 1.082 201 T CA -0.045 61.856 62.100 -0.331 0.000 1.009 201 T CB 1.212 70.007 68.868 -0.122 0.000 1.234 201 T HN 0.438 nan 8.240 nan 0.000 0.526 202 S N -0.704 114.838 115.700 -0.264 0.000 2.469 202 S HA -0.103 4.049 4.470 -0.531 0.000 0.238 202 S C 1.580 176.113 174.600 -0.111 0.000 0.998 202 S CA 1.228 59.309 58.200 -0.199 0.000 0.957 202 S CB -0.583 62.534 63.200 -0.138 0.000 0.764 202 S HN 0.773 nan 8.310 nan 0.000 0.514 203 E N 2.261 122.412 120.200 -0.082 0.000 2.122 203 E HA 0.106 4.137 4.350 -0.531 0.000 0.190 203 E C 0.616 177.210 176.600 -0.010 0.000 0.977 203 E CA 0.835 57.213 56.400 -0.037 0.000 0.820 203 E CB 0.327 30.012 29.700 -0.025 0.000 0.770 203 E HN 0.713 nan 8.360 nan 0.000 0.462 204 S N -2.622 113.083 115.700 0.008 0.000 2.611 204 S HA 0.418 4.570 4.470 -0.531 0.000 0.270 204 S C -0.962 173.722 174.600 0.139 0.000 1.131 204 S CA -0.879 57.354 58.200 0.056 0.000 0.826 204 S CB 1.361 64.585 63.200 0.040 0.000 1.095 204 S HN -0.126 nan 8.310 nan 0.000 0.461 205 T N 1.857 116.503 114.554 0.154 0.000 2.963 205 T HA 0.414 4.445 4.350 -0.531 0.000 0.343 205 T C 0.533 175.285 174.700 0.087 0.000 1.146 205 T CA -0.740 61.477 62.100 0.197 0.000 1.016 205 T CB 0.926 69.881 68.868 0.146 0.000 1.046 205 T HN 0.629 nan 8.240 nan 0.000 0.496 206 K N 1.582 122.031 120.400 0.083 0.000 2.418 206 K HA 0.109 4.111 4.320 -0.531 0.000 0.195 206 K C 0.573 177.176 176.600 0.005 0.000 1.035 206 K CA 0.638 56.949 56.287 0.040 0.000 1.003 206 K CB 0.438 32.966 32.500 0.047 0.000 0.793 206 K HN 0.532 nan 8.250 nan 0.000 0.494 207 Q N 0.934 120.724 119.800 -0.017 0.000 2.285 207 Q HA 0.286 4.308 4.340 -0.531 0.000 0.269 207 Q C -2.610 173.336 176.000 -0.090 0.000 1.030 207 Q CA -1.991 53.770 55.803 -0.069 0.000 0.788 207 Q CB 2.500 31.155 28.738 -0.138 0.000 1.266 207 Q HN -0.029 nan 8.270 nan 0.000 0.438 208 P HA 0.138 nan 4.420 nan 0.000 0.279 208 P C -0.646 176.608 177.300 -0.077 0.000 1.276 208 P CA -0.238 62.812 63.100 -0.084 0.000 0.801 208 P CB 0.815 32.476 31.700 -0.066 0.000 1.127 209 K N -0.952 119.407 120.400 -0.069 0.000 3.048 209 K HA -0.187 3.814 4.320 -0.531 0.000 0.274 209 K C 1.383 178.004 176.600 0.035 0.000 1.098 209 K CA 0.163 56.445 56.287 -0.008 0.000 0.807 209 K CB -1.793 30.706 32.500 -0.001 0.000 1.217 209 K HN 0.359 nan 8.250 nan 0.000 0.477 210 L N -0.163 121.043 121.223 -0.027 0.000 2.012 210 L HA -0.232 3.790 4.340 -0.531 0.000 0.210 210 L C 2.311 179.257 176.870 0.127 0.000 1.073 210 L CA 1.747 56.608 54.840 0.035 0.000 0.748 210 L CB -0.300 41.727 42.059 -0.053 0.000 0.891 210 L HN 0.343 nan 8.230 nan 0.000 0.431 211 L N -1.013 120.241 121.223 0.050 0.000 2.109 211 L HA -0.201 3.821 4.340 -0.531 0.000 0.207 211 L C 2.462 179.337 176.870 0.010 0.000 1.086 211 L CA 1.715 56.575 54.840 0.033 0.000 0.760 211 L CB -0.657 41.428 42.059 0.044 0.000 0.910 211 L HN 0.211 nan 8.230 nan 0.000 0.437 212 H N -0.550 118.497 119.070 -0.039 0.000 2.319 212 H HA -0.190 4.048 4.556 -0.531 0.000 0.299 212 H C 2.256 177.545 175.328 -0.065 0.000 1.092 212 H CA 2.391 58.409 56.048 -0.050 0.000 1.302 212 H CB 0.039 29.782 29.762 -0.031 0.000 1.373 212 H HN 0.470 nan 8.280 nan 0.000 0.497 213 Q N -0.532 119.287 119.800 0.031 0.000 2.077 213 Q HA -0.170 3.852 4.340 -0.531 0.000 0.206 213 Q C 2.518 178.441 176.000 -0.129 0.000 0.989 213 Q CA 1.946 57.739 55.803 -0.016 0.000 0.853 213 Q CB -0.129 28.665 28.738 0.094 0.000 0.907 213 Q HN 0.358 nan 8.270 nan 0.000 0.418 214 V N 0.034 119.841 119.914 -0.177 0.000 2.261 214 V HA -0.251 3.550 4.120 -0.531 0.000 0.246 214 V C 2.295 178.213 176.094 -0.293 0.000 1.047 214 V CA 1.586 63.715 62.300 -0.284 0.000 1.015 214 V CB -0.585 31.009 31.823 -0.382 0.000 0.642 214 V HN 0.195 nan 8.190 nan 0.000 0.446 215 V N -0.181 119.518 119.914 -0.359 0.000 2.282 215 V HA -0.370 3.432 4.120 -0.531 0.000 0.249 215 V C 2.436 178.294 176.094 -0.394 0.000 1.057 215 V CA 2.545 64.543 62.300 -0.502 0.000 1.032 215 V CB -0.659 30.781 31.823 -0.638 0.000 0.645 215 V HN 0.655 nan 8.190 nan 0.000 0.447 216 E N -0.337 119.619 120.200 -0.408 0.000 2.033 216 E HA -0.367 3.664 4.350 -0.531 0.000 0.199 216 E C 2.282 178.761 176.600 -0.202 0.000 1.011 216 E CA 2.055 58.265 56.400 -0.316 0.000 0.815 216 E CB -0.186 29.323 29.700 -0.319 0.000 0.755 216 E HN 0.583 nan 8.360 nan 0.000 0.451 217 Q N 0.566 120.260 119.800 -0.177 0.000 2.112 217 Q HA -0.160 3.861 4.340 -0.531 0.000 0.206 217 Q C 2.089 178.012 176.000 -0.127 0.000 0.987 217 Q CA 1.672 57.395 55.803 -0.133 0.000 0.858 217 Q CB -0.329 28.336 28.738 -0.121 0.000 0.905 217 Q HN 0.414 nan 8.270 nan 0.000 0.420 218 L N -0.253 120.887 121.223 -0.137 0.000 2.201 218 L HA -0.175 3.847 4.340 -0.531 0.000 0.212 218 L C 2.458 179.311 176.870 -0.029 0.000 1.105 218 L CA 1.229 56.035 54.840 -0.057 0.000 0.775 218 L CB -0.337 41.702 42.059 -0.032 0.000 0.913 218 L HN 0.355 nan 8.230 nan 0.000 0.440 219 Q N -0.193 119.546 119.800 -0.101 0.000 2.137 219 Q HA -0.191 3.830 4.340 -0.531 0.000 0.198 219 Q C 2.163 178.064 176.000 -0.165 0.000 0.960 219 Q CA 0.955 56.707 55.803 -0.084 0.000 0.847 219 Q CB -0.007 28.678 28.738 -0.088 0.000 0.915 219 Q HN 0.333 nan 8.270 nan 0.000 0.448 220 K N 1.031 121.323 120.400 -0.181 0.000 2.063 220 K HA -0.145 3.857 4.320 -0.531 0.000 0.208 220 K C 1.683 178.062 176.600 -0.368 0.000 1.048 220 K CA 1.651 57.792 56.287 -0.242 0.000 0.928 220 K CB 0.024 32.436 32.500 -0.148 0.000 0.713 220 K HN 0.243 nan 8.250 nan 0.000 0.442 221 V N -2.229 117.556 119.914 -0.215 0.000 3.620 221 V HA 0.080 3.882 4.120 -0.531 0.000 0.286 221 V C -0.198 175.890 176.094 -0.010 0.000 1.288 221 V CA 0.157 62.384 62.300 -0.122 0.000 1.178 221 V CB -0.918 30.887 31.823 -0.029 0.000 0.986 221 V HN 0.411 nan 8.190 nan 0.000 0.431 222 H N -2.283 116.825 119.070 0.064 0.000 2.958 222 H HA -0.249 3.989 4.556 -0.531 0.000 0.274 222 H C 0.812 176.195 175.328 0.091 0.000 1.184 222 H CA 1.413 57.501 56.048 0.067 0.000 1.143 222 H CB -1.979 27.817 29.762 0.056 0.000 1.297 222 H HN 0.667 nan 8.280 nan 0.000 0.356 223 F N 0.737 120.703 119.950 0.026 0.000 2.147 223 F HA 0.218 4.426 4.527 -0.532 0.000 0.291 223 F C 1.394 177.196 175.800 0.003 0.000 1.093 223 F CA 0.490 58.486 58.000 -0.008 0.000 1.263 223 F CB 0.327 39.296 39.000 -0.052 0.000 1.036 223 F HN 0.057 nan 8.300 nan 0.000 0.481 224 I N 1.574 122.146 120.570 0.004 0.000 2.416 224 I HA 0.064 3.916 4.170 -0.531 0.000 0.288 224 I C 1.161 177.296 176.117 0.031 0.000 1.051 224 I CA 0.417 61.689 61.300 -0.047 0.000 1.375 224 I CB 1.313 39.309 38.000 -0.007 0.000 1.407 224 I HN 0.262 nan 8.210 nan 0.000 0.516 225 T N 0.243 114.829 114.554 0.054 0.000 3.000 225 T HA 0.259 4.291 4.350 -0.531 0.000 0.248 225 T C 0.129 174.944 174.700 0.192 0.000 1.034 225 T CA -0.037 62.151 62.100 0.146 0.000 1.060 225 T CB 0.194 69.188 68.868 0.209 0.000 0.983 225 T HN 0.521 nan 8.240 nan 0.000 0.482 226 D N -0.097 120.424 120.400 0.202 0.000 2.583 226 D HA 0.583 4.904 4.640 -0.531 0.000 0.248 226 D C -1.426 175.029 176.300 0.258 0.000 1.209 226 D CA -0.512 53.632 54.000 0.241 0.000 0.848 226 D CB 2.013 42.982 40.800 0.281 0.000 1.431 226 D HN -0.047 nan 8.370 nan 0.000 0.436 227 T N 0.894 115.607 114.554 0.265 0.000 2.841 227 T HA 0.327 4.359 4.350 -0.531 0.000 0.285 227 T C 0.785 175.551 174.700 0.109 0.000 0.991 227 T CA -0.519 61.694 62.100 0.189 0.000 0.966 227 T CB 1.008 70.061 68.868 0.309 0.000 0.962 227 T HN 0.242 nan 8.240 nan 0.000 0.438 228 L N 1.776 122.898 121.223 -0.169 0.000 2.221 228 L HA 0.264 4.285 4.340 -0.531 0.000 0.202 228 L C 1.049 177.853 176.870 -0.111 0.000 1.074 228 L CA 0.201 54.879 54.840 -0.270 0.000 0.795 228 L CB 0.009 41.675 42.059 -0.655 0.000 0.960 228 L HN 0.701 nan 8.230 nan 0.000 0.458 229 S N -0.744 114.844 115.700 -0.187 0.000 2.543 229 S HA 0.539 4.690 4.470 -0.531 0.000 0.274 229 S C -0.958 173.574 174.600 -0.114 0.000 1.149 229 S CA -0.899 57.259 58.200 -0.071 0.000 0.866 229 S CB 2.780 65.967 63.200 -0.022 0.000 1.111 229 S HN 0.145 nan 8.310 nan 0.000 0.457 230 K N 0.841 121.259 120.400 0.030 0.000 2.565 230 K HA 0.629 4.630 4.320 -0.531 0.000 0.251 230 K C -0.322 176.352 176.600 0.123 0.000 0.956 230 K CA -0.384 55.984 56.287 0.135 0.000 0.809 230 K CB 1.414 34.094 32.500 0.299 0.000 1.267 230 K HN 1.050 nan 8.250 nan 0.000 0.438 231 G N 1.372 110.246 108.800 0.122 0.000 3.222 231 G HA2 0.207 3.848 3.960 -0.531 0.000 0.263 231 G HA3 0.207 3.848 3.960 -0.531 0.000 0.263 231 G C -0.093 174.852 174.900 0.075 0.000 1.312 231 G CA -0.453 44.696 45.100 0.082 0.000 0.934 231 G HN 0.589 nan 8.290 nan 0.000 0.577 232 E N -0.501 119.716 120.200 0.029 0.000 2.204 232 E HA -0.090 3.941 4.350 -0.531 0.000 0.194 232 E C 2.021 178.599 176.600 -0.036 0.000 0.989 232 E CA 1.860 58.247 56.400 -0.022 0.000 0.824 232 E CB 0.094 29.754 29.700 -0.066 0.000 0.756 232 E HN 0.556 nan 8.360 nan 0.000 0.477 233 T N -2.743 111.825 114.554 0.023 0.000 3.087 233 T HA 0.234 4.266 4.350 -0.531 0.000 0.283 233 T C 0.394 175.154 174.700 0.101 0.000 0.956 233 T CA -0.444 61.691 62.100 0.057 0.000 0.894 233 T CB 0.543 69.476 68.868 0.109 0.000 1.160 233 T HN -0.140 nan 8.240 nan 0.000 0.532 234 K N 0.569 121.034 120.400 0.109 0.000 2.541 234 K HA 0.583 4.584 4.320 -0.531 0.000 0.250 234 K C -2.110 174.589 176.600 0.164 0.000 0.950 234 K CA -1.013 55.349 56.287 0.124 0.000 0.805 234 K CB 1.593 34.143 32.500 0.084 0.000 1.166 234 K HN 0.142 nan 8.250 nan 0.000 0.430 235 F N 5.133 125.122 119.950 0.065 0.000 2.458 235 F HA 0.516 4.724 4.527 -0.532 0.000 0.336 235 F C -1.050 174.786 175.800 0.059 0.000 1.114 235 F CA -0.767 57.267 58.000 0.056 0.000 0.987 235 F CB 1.456 40.483 39.000 0.045 0.000 1.130 235 F HN 0.513 nan 8.300 nan 0.000 0.458 236 M N 6.797 125.847 119.600 -0.917 0.000 2.067 236 M HA 0.635 4.797 4.480 -0.531 0.000 0.286 236 M C -0.903 174.846 176.300 -0.918 0.000 0.922 236 M CA -0.044 54.872 55.300 -0.641 0.000 0.937 236 M CB 0.977 33.392 32.600 -0.308 0.000 1.550 236 M HN 0.829 nan 8.290 nan 0.000 0.433 237 G N 2.590 110.987 108.800 -0.671 0.000 2.772 237 G HA2 0.687 4.329 3.960 -0.531 0.000 0.284 237 G HA3 0.687 4.329 3.960 -0.531 0.000 0.284 237 G C -1.914 172.930 174.900 -0.094 0.000 1.217 237 G CA -0.492 44.406 45.100 -0.338 0.000 0.831 237 G HN 0.497 nan 8.290 nan 0.000 0.523 238 V N -0.044 119.895 119.914 0.042 0.000 2.680 238 V HA 0.660 4.462 4.120 -0.531 0.000 0.309 238 V C 0.136 176.183 176.094 -0.078 0.000 1.052 238 V CA -0.555 61.737 62.300 -0.013 0.000 0.908 238 V CB 0.834 32.674 31.823 0.028 0.000 1.001 238 V HN 1.373 nan 8.190 nan 0.000 0.431 239 C N 2.603 121.755 119.300 -0.248 0.000 3.236 239 C HA 0.951 5.092 4.460 -0.531 0.000 0.312 239 C C -0.933 173.700 174.990 -0.595 0.000 1.374 239 C CA -0.646 58.015 59.018 -0.594 0.000 1.455 239 C CB 1.613 28.680 27.740 -1.121 0.000 1.834 239 C HN 1.041 nan 8.230 nan 0.000 0.460 240 Q N 0.948 120.302 119.800 -0.743 0.000 2.327 240 Q HA 0.549 4.570 4.340 -0.531 0.000 0.265 240 Q C -1.797 174.052 176.000 -0.251 0.000 0.993 240 Q CA -0.526 54.989 55.803 -0.479 0.000 0.885 240 Q CB 1.673 30.063 28.738 -0.580 0.000 1.379 240 Q HN 0.899 nan 8.270 nan 0.000 0.408 241 L N 4.862 126.002 121.223 -0.138 0.000 2.461 241 L HA 0.388 4.410 4.340 -0.531 0.000 0.272 241 L C -1.854 175.073 176.870 0.095 0.000 1.197 241 L CA -1.508 53.307 54.840 -0.041 0.000 0.836 241 L CB 0.379 42.149 42.059 -0.482 0.000 1.105 241 L HN 0.545 nan 8.230 nan 0.000 0.477 242 P HA 0.129 nan 4.420 nan 0.000 0.279 242 P C -1.073 176.371 177.300 0.240 0.000 1.239 242 P CA -0.467 62.727 63.100 0.156 0.000 0.789 242 P CB 1.448 33.220 31.700 0.119 0.000 0.933 243 S N 2.198 118.004 115.700 0.177 0.000 2.651 243 S HA 0.477 4.629 4.470 -0.531 0.000 0.291 243 S C 0.122 174.758 174.600 0.060 0.000 1.141 243 S CA -0.800 57.471 58.200 0.117 0.000 1.027 243 S CB 1.480 64.674 63.200 -0.011 0.000 1.043 243 S HN 0.271 nan 8.310 nan 0.000 0.530 244 K N 0.746 121.165 120.400 0.032 0.000 2.117 244 K HA 0.276 4.278 4.320 -0.531 0.000 0.240 244 K C -0.029 176.572 176.600 0.002 0.000 1.031 244 K CA -0.782 55.518 56.287 0.021 0.000 0.909 244 K CB 0.172 32.683 32.500 0.018 0.000 1.097 244 K HN 0.538 nan 8.250 nan 0.000 0.492 245 N N 2.132 120.834 118.700 0.004 0.000 2.458 245 N HA -0.068 4.354 4.740 -0.531 0.000 0.258 245 N C -0.319 175.186 175.510 -0.010 0.000 1.219 245 N CA 0.835 53.884 53.050 -0.001 0.000 0.902 245 N CB 0.439 38.928 38.487 0.002 0.000 1.076 245 N HN 0.535 nan 8.380 nan 0.000 0.455 246 D N -1.280 119.112 120.400 -0.012 0.000 2.880 246 D HA -0.210 4.112 4.640 -0.531 0.000 0.198 246 D C 0.083 176.366 176.300 -0.029 0.000 1.059 246 D CA 1.438 55.428 54.000 -0.017 0.000 1.019 246 D CB -0.864 39.928 40.800 -0.013 0.000 1.112 246 D HN 0.869 nan 8.370 nan 0.000 0.424 247 E N -0.197 119.979 120.200 -0.040 0.000 2.277 247 E HA 0.565 4.596 4.350 -0.531 0.000 0.274 247 E C 0.301 176.849 176.600 -0.088 0.000 1.022 247 E CA -0.533 55.826 56.400 -0.068 0.000 0.853 247 E CB 0.989 30.636 29.700 -0.087 0.000 1.086 247 E HN 0.166 nan 8.360 nan 0.000 0.397 248 K N 3.088 123.426 120.400 -0.103 0.000 2.485 248 K HA 0.023 4.024 4.320 -0.531 0.000 0.277 248 K C 0.236 176.738 176.600 -0.164 0.000 0.990 248 K CA 0.472 56.698 56.287 -0.102 0.000 0.994 248 K CB -0.325 32.120 32.500 -0.092 0.000 0.906 248 K HN 0.721 nan 8.250 nan 0.000 0.488 249 E N 0.882 121.022 120.200 -0.101 0.000 2.373 249 E HA 0.266 4.298 4.350 -0.531 0.000 0.263 249 E C -0.766 175.769 176.600 -0.109 0.000 1.073 249 E CA -0.717 55.623 56.400 -0.101 0.000 0.894 249 E CB 0.319 30.014 29.700 -0.009 0.000 1.008 249 E HN 0.522 nan 8.360 nan 0.000 0.420 250 Y N 1.217 121.495 120.300 -0.037 0.000 2.459 250 Y HA 0.072 4.304 4.550 -0.529 0.000 0.349 250 Y C -1.725 174.141 175.900 -0.057 0.000 1.266 250 Y CA -1.411 56.664 58.100 -0.042 0.000 1.483 250 Y CB -0.200 38.226 38.460 -0.056 0.000 1.362 250 Y HN 0.480 nan 8.280 nan 0.000 0.628 251 P HA 0.107 nan 4.420 nan 0.000 0.274 251 P C -1.160 176.165 177.300 0.041 0.000 1.237 251 P CA -0.185 62.987 63.100 0.120 0.000 0.793 251 P CB 0.483 32.255 31.700 0.121 0.000 0.977 252 H N 1.003 120.062 119.070 -0.018 0.000 2.615 252 H HA 0.375 4.613 4.556 -0.531 0.000 0.363 252 H C 0.528 175.857 175.328 0.002 0.000 1.148 252 H CA 0.515 56.476 56.048 -0.146 0.000 1.401 252 H CB 0.502 29.925 29.762 -0.566 0.000 1.461 252 H HN 0.149 nan 8.280 nan 0.000 0.588 253 R N 1.944 122.453 120.500 0.014 0.000 2.807 253 R HA 0.424 4.446 4.340 -0.531 0.000 0.276 253 R C -0.267 175.916 176.300 -0.195 0.000 0.979 253 R CA -1.085 54.993 56.100 -0.037 0.000 0.928 253 R CB 1.623 31.858 30.300 -0.108 0.000 1.191 253 R HN 0.540 nan 8.270 nan 0.000 0.471 254 R N 1.414 121.660 120.500 -0.423 0.000 2.438 254 R HA 0.411 4.433 4.340 -0.531 0.000 0.287 254 R C -0.015 176.137 176.300 -0.246 0.000 1.077 254 R CA -0.285 55.508 56.100 -0.512 0.000 1.034 254 R CB 0.681 30.566 30.300 -0.691 0.000 0.993 254 R HN 0.628 nan 8.270 nan 0.000 0.459 255 I N 2.022 122.500 120.570 -0.153 0.000 2.619 255 I HA 0.274 4.125 4.170 -0.531 0.000 0.292 255 I C -1.338 174.804 176.117 0.041 0.000 1.100 255 I CA -0.623 60.665 61.300 -0.020 0.000 1.043 255 I CB 2.319 40.363 38.000 0.072 0.000 1.239 255 I HN 0.424 nan 8.210 nan 0.000 0.420 256 D N 8.381 128.838 120.400 0.095 0.000 2.498 256 D HA 0.549 4.871 4.640 -0.531 0.000 0.247 256 D C -0.773 175.728 176.300 0.335 0.000 1.070 256 D CA -0.007 54.108 54.000 0.190 0.000 0.842 256 D CB 2.806 43.736 40.800 0.216 0.000 1.361 256 D HN 0.362 nan 8.370 nan 0.000 0.484 257 I N 1.583 122.375 120.570 0.371 0.000 2.447 257 I HA 0.319 4.170 4.170 -0.531 0.000 0.287 257 I C -0.301 175.968 176.117 0.252 0.000 1.023 257 I CA -0.807 60.694 61.300 0.335 0.000 1.083 257 I CB 2.003 40.172 38.000 0.281 0.000 1.245 257 I HN -0.067 nan 8.210 nan 0.000 0.434 258 R N 5.625 126.222 120.500 0.162 0.000 2.360 258 R HA 0.528 4.549 4.340 -0.531 0.000 0.318 258 R C -1.617 174.728 176.300 0.074 0.000 0.950 258 R CA -0.636 55.463 56.100 -0.003 0.000 0.837 258 R CB 1.222 31.268 30.300 -0.422 0.000 1.165 258 R HN 0.553 nan 8.270 nan 0.000 0.458 259 L N 6.327 127.633 121.223 0.138 0.000 2.260 259 L HA 0.550 4.572 4.340 -0.531 0.000 0.289 259 L C -1.095 175.992 176.870 0.361 0.000 1.057 259 L CA 0.096 55.076 54.840 0.234 0.000 0.811 259 L CB 0.424 42.589 42.059 0.178 0.000 1.184 259 L HN 0.684 nan 8.230 nan 0.000 0.429 260 I N 6.369 127.155 120.570 0.359 0.000 2.646 260 I HA 0.436 4.287 4.170 -0.531 0.000 0.299 260 I C -2.145 174.060 176.117 0.147 0.000 1.036 260 I CA -2.321 59.166 61.300 0.312 0.000 1.074 260 I CB 2.159 40.267 38.000 0.180 0.000 1.258 260 I HN 0.469 nan 8.210 nan 0.000 0.430 261 P HA -0.038 nan 4.420 nan 0.000 0.262 261 P C 0.247 177.449 177.300 -0.163 0.000 1.182 261 P CA 0.103 62.853 63.100 -0.582 0.000 0.761 261 P CB 0.594 31.950 31.700 -0.574 0.000 0.795 262 K N 4.615 124.945 120.400 -0.116 0.000 2.089 262 K HA -0.225 3.777 4.320 -0.531 0.000 0.210 262 K C 1.216 177.808 176.600 -0.014 0.000 1.048 262 K CA 2.173 58.447 56.287 -0.020 0.000 0.926 262 K CB -0.487 31.998 32.500 -0.026 0.000 0.714 262 K HN 0.499 nan 8.250 nan 0.000 0.448 263 D N -0.546 119.832 120.400 -0.038 0.000 2.363 263 D HA -0.133 4.189 4.640 -0.531 0.000 0.226 263 D C 0.446 176.778 176.300 0.052 0.000 1.020 263 D CA 0.632 54.636 54.000 0.007 0.000 0.892 263 D CB 0.058 40.853 40.800 -0.008 0.000 0.900 263 D HN 0.438 nan 8.370 nan 0.000 0.531 264 Q N -0.678 119.150 119.800 0.047 0.000 2.165 264 Q HA 0.065 4.086 4.340 -0.531 0.000 0.245 264 Q C 0.454 176.515 176.000 0.101 0.000 0.841 264 Q CA -0.538 55.322 55.803 0.095 0.000 1.078 264 Q CB 0.299 29.098 28.738 0.101 0.000 1.169 264 Q HN 0.218 nan 8.270 nan 0.000 0.475 265 Y N 0.372 120.626 120.300 -0.076 0.000 2.053 265 Y HA -0.375 3.861 4.550 -0.522 0.000 0.277 265 Y C 1.291 177.136 175.900 -0.092 0.000 1.159 265 Y CA 2.000 60.013 58.100 -0.144 0.000 1.125 265 Y CB -0.182 38.076 38.460 -0.337 0.000 0.969 265 Y HN 0.157 nan 8.280 nan 0.000 0.492 266 Y N -0.820 119.486 120.300 0.009 0.000 2.114 266 Y HA -0.316 3.912 4.550 -0.537 0.000 0.282 266 Y C 2.970 178.852 175.900 -0.030 0.000 1.165 266 Y CA 1.596 59.663 58.100 -0.055 0.000 1.148 266 Y CB -1.421 37.116 38.460 0.128 0.000 0.972 266 Y HN 0.244 nan 8.280 nan 0.000 0.504 267 C N -0.506 118.891 119.300 0.162 0.000 2.440 267 C HA -0.075 4.067 4.460 -0.531 0.000 0.278 267 C C 3.016 178.046 174.990 0.067 0.000 1.295 267 C CA 1.125 60.212 59.018 0.115 0.000 1.738 267 C CB -1.542 26.252 27.740 0.091 0.000 1.987 267 C HN 0.763 nan 8.230 nan 0.000 0.492 268 G N -0.467 108.333 108.800 -0.000 0.000 2.402 268 G HA2 -0.158 3.484 3.960 -0.531 0.000 0.216 268 G HA3 -0.158 3.484 3.960 -0.531 0.000 0.216 268 G C 1.767 176.699 174.900 0.053 0.000 1.162 268 G CA 1.064 46.170 45.100 0.009 0.000 0.777 268 G HN 0.400 nan 8.290 nan 0.000 0.539 269 V N 0.410 120.226 119.914 -0.164 0.000 2.667 269 V HA 0.002 3.804 4.120 -0.531 0.000 0.252 269 V C 2.606 178.748 176.094 0.080 0.000 1.065 269 V CA 1.618 63.852 62.300 -0.110 0.000 1.083 269 V CB 0.019 31.565 31.823 -0.462 0.000 0.692 269 V HN 0.323 nan 8.190 nan 0.000 0.468 270 L N -0.064 121.238 121.223 0.131 0.000 2.027 270 L HA -0.130 3.892 4.340 -0.531 0.000 0.206 270 L C 2.273 179.286 176.870 0.239 0.000 1.074 270 L CA 2.817 57.796 54.840 0.231 0.000 0.745 270 L CB -1.180 41.034 42.059 0.259 0.000 0.898 270 L HN 0.572 nan 8.230 nan 0.000 0.433 271 Y N -0.893 119.479 120.300 0.120 0.000 2.114 271 Y HA -0.271 3.962 4.550 -0.530 0.000 0.284 271 Y C 2.212 178.258 175.900 0.243 0.000 1.143 271 Y CA 1.900 60.075 58.100 0.124 0.000 1.135 271 Y CB -0.834 37.631 38.460 0.009 0.000 0.980 271 Y HN 0.189 nan 8.280 nan 0.000 0.499 272 F N 0.901 120.620 119.950 -0.385 0.000 2.502 272 F HA -0.066 4.139 4.527 -0.538 0.000 0.298 272 F C 2.242 177.914 175.800 -0.213 0.000 1.111 272 F CA 1.504 59.238 58.000 -0.443 0.000 1.445 272 F CB -0.845 38.092 39.000 -0.105 0.000 1.081 272 F HN 0.111 nan 8.300 nan 0.000 0.558 273 T N -0.607 113.963 114.554 0.026 0.000 2.942 273 T HA 0.227 4.259 4.350 -0.531 0.000 0.265 273 T C 1.410 176.080 174.700 -0.049 0.000 1.062 273 T CA 0.806 62.896 62.100 -0.017 0.000 1.139 273 T CB -0.771 68.113 68.868 0.028 0.000 0.883 273 T HN 0.474 nan 8.240 nan 0.000 0.468 274 G N 1.704 110.510 108.800 0.009 0.000 2.564 274 G HA2 -0.288 3.354 3.960 -0.531 0.000 0.273 274 G HA3 -0.288 3.354 3.960 -0.531 0.000 0.273 274 G C 0.432 175.374 174.900 0.070 0.000 1.242 274 G CA 0.051 45.200 45.100 0.081 0.000 0.951 274 G HN 0.997 nan 8.290 nan 0.000 0.564 275 S N 0.456 116.211 115.700 0.092 0.000 2.617 275 S HA 0.337 4.488 4.470 -0.531 0.000 0.255 275 S C 1.601 176.296 174.600 0.160 0.000 1.318 275 S CA 1.038 59.298 58.200 0.100 0.000 0.978 275 S CB 0.789 64.038 63.200 0.083 0.000 0.961 275 S HN 1.317 nan 8.310 nan 0.000 0.582 276 D N 0.641 121.099 120.400 0.097 0.000 2.117 276 D HA -0.149 4.172 4.640 -0.531 0.000 0.198 276 D C 1.879 178.246 176.300 0.112 0.000 0.982 276 D CA 1.251 55.311 54.000 0.100 0.000 0.828 276 D CB -0.648 40.202 40.800 0.085 0.000 0.967 276 D HN 0.582 nan 8.370 nan 0.000 0.464 277 I N -0.272 120.363 120.570 0.108 0.000 2.315 277 I HA -0.178 3.674 4.170 -0.531 0.000 0.248 277 I C 2.418 178.609 176.117 0.124 0.000 1.117 277 I CA 0.811 62.164 61.300 0.090 0.000 1.404 277 I CB -0.326 37.716 38.000 0.070 0.000 1.071 277 I HN -0.113 nan 8.210 nan 0.000 0.419 278 F N 2.424 122.408 119.950 0.057 0.000 2.126 278 F HA -0.277 4.018 4.527 -0.387 0.000 0.299 278 F C 2.261 178.129 175.800 0.112 0.000 1.096 278 F CA 1.814 59.870 58.000 0.094 0.000 1.255 278 F CB -0.355 38.693 39.000 0.081 0.000 0.997 278 F HN 0.071 nan 8.300 nan 0.000 0.479 279 N N 0.985 119.729 118.700 0.072 0.000 2.069 279 N HA -0.182 4.240 4.740 -0.531 0.000 0.191 279 N C 1.710 177.162 175.510 -0.096 0.000 1.031 279 N CA 1.728 54.760 53.050 -0.030 0.000 0.852 279 N CB -0.433 38.129 38.487 0.124 0.000 1.018 279 N HN 0.390 nan 8.380 nan 0.000 0.423 280 K N 0.527 120.912 120.400 -0.025 0.000 2.032 280 K HA -0.027 3.975 4.320 -0.531 0.000 0.209 280 K C 1.582 178.145 176.600 -0.062 0.000 1.048 280 K CA 1.048 57.322 56.287 -0.021 0.000 0.927 280 K CB -0.088 32.422 32.500 0.017 0.000 0.712 280 K HN 0.213 nan 8.250 nan 0.000 0.441 281 N N 0.969 119.630 118.700 -0.066 0.000 2.084 281 N HA -0.185 4.237 4.740 -0.531 0.000 0.190 281 N C 1.790 177.220 175.510 -0.133 0.000 1.030 281 N CA 1.290 54.325 53.050 -0.026 0.000 0.849 281 N CB -0.197 38.331 38.487 0.069 0.000 1.012 281 N HN 0.201 nan 8.380 nan 0.000 0.423 282 M N 0.950 120.339 119.600 -0.352 0.000 2.117 282 M HA -0.095 4.066 4.480 -0.531 0.000 0.262 282 M C 1.981 177.999 176.300 -0.470 0.000 1.065 282 M CA 1.414 56.303 55.300 -0.685 0.000 1.114 282 M CB 0.081 32.195 32.600 -0.809 0.000 1.361 282 M HN 0.029 nan 8.290 nan 0.000 0.408 283 R N -0.267 120.064 120.500 -0.281 0.000 2.092 283 R HA -0.063 3.959 4.340 -0.531 0.000 0.231 283 R C 2.226 178.438 176.300 -0.147 0.000 1.119 283 R CA 1.310 57.301 56.100 -0.182 0.000 0.970 283 R CB -0.469 29.771 30.300 -0.100 0.000 0.864 283 R HN 0.456 nan 8.270 nan 0.000 0.440 284 A N 0.349 123.098 122.820 -0.118 0.000 1.898 284 A HA -0.215 3.787 4.320 -0.531 0.000 0.216 284 A C 1.903 179.435 177.584 -0.088 0.000 1.181 284 A CA 1.658 53.653 52.037 -0.071 0.000 0.620 284 A CB -0.614 18.370 19.000 -0.026 0.000 0.819 284 A HN 0.383 nan 8.150 nan 0.000 0.442 285 H N 0.012 118.929 119.070 -0.256 0.000 2.389 285 H HA 0.088 4.330 4.556 -0.523 0.000 0.299 285 H C 2.144 177.293 175.328 -0.298 0.000 1.081 285 H CA 1.674 57.534 56.048 -0.312 0.000 1.345 285 H CB -0.257 29.125 29.762 -0.634 0.000 1.393 285 H HN 0.378 nan 8.280 nan 0.000 0.520 286 A N 0.876 123.484 122.820 -0.354 0.000 1.873 286 A HA -0.167 3.835 4.320 -0.531 0.000 0.218 286 A C 2.553 180.073 177.584 -0.106 0.000 1.193 286 A CA 1.781 53.662 52.037 -0.260 0.000 0.629 286 A CB -1.070 17.812 19.000 -0.198 0.000 0.826 286 A HN 0.484 nan 8.150 nan 0.000 0.447 287 L N -0.834 120.325 121.223 -0.107 0.000 1.989 287 L HA -0.263 3.759 4.340 -0.531 0.000 0.211 287 L C 2.641 179.457 176.870 -0.089 0.000 1.071 287 L CA 2.008 56.806 54.840 -0.071 0.000 0.749 287 L CB -0.763 41.257 42.059 -0.065 0.000 0.890 287 L HN 0.484 nan 8.230 nan 0.000 0.431 288 E N -0.183 119.937 120.200 -0.132 0.000 2.160 288 E HA -0.208 3.824 4.350 -0.531 0.000 0.195 288 E C 1.843 178.362 176.600 -0.135 0.000 0.991 288 E CA 0.876 57.199 56.400 -0.128 0.000 0.810 288 E CB 0.048 29.667 29.700 -0.135 0.000 0.742 288 E HN 0.248 nan 8.360 nan 0.000 0.466 289 K N -0.593 119.700 120.400 -0.177 0.000 2.487 289 K HA 0.046 4.048 4.320 -0.531 0.000 0.192 289 K C 0.912 177.581 176.600 0.115 0.000 1.027 289 K CA 0.730 57.001 56.287 -0.028 0.000 1.054 289 K CB 0.843 33.297 32.500 -0.077 0.000 0.824 289 K HN 0.283 nan 8.250 nan 0.000 0.510 290 G N 1.143 109.936 108.800 -0.011 0.000 2.140 290 G HA2 -0.222 3.419 3.960 -0.531 0.000 0.211 290 G HA3 -0.222 3.419 3.960 -0.531 0.000 0.211 290 G C -0.271 174.364 174.900 -0.442 0.000 1.013 290 G CA -0.321 44.645 45.100 -0.223 0.000 0.705 290 G HN 0.166 nan 8.290 nan 0.000 0.508 291 F N -0.954 118.914 119.950 -0.137 0.000 2.629 291 F HA 0.850 5.067 4.527 -0.516 0.000 0.316 291 F C 0.289 176.008 175.800 -0.135 0.000 1.081 291 F CA -0.596 57.320 58.000 -0.139 0.000 0.954 291 F CB 2.158 41.062 39.000 -0.161 0.000 1.337 291 F HN 0.084 nan 8.300 nan 0.000 0.474 292 T N 2.196 116.799 114.554 0.082 0.000 2.881 292 T HA 0.765 4.796 4.350 -0.531 0.000 0.290 292 T C -1.257 173.442 174.700 -0.002 0.000 1.000 292 T CA -0.368 61.737 62.100 0.009 0.000 0.978 292 T CB 0.538 69.398 68.868 -0.013 0.000 0.997 292 T HN 0.465 nan 8.240 nan 0.000 0.443 293 I N 5.537 126.087 120.570 -0.034 0.000 2.436 293 I HA 0.467 4.319 4.170 -0.531 0.000 0.289 293 I C -0.281 175.809 176.117 -0.046 0.000 1.010 293 I CA -0.979 60.294 61.300 -0.044 0.000 1.098 293 I CB 1.870 39.821 38.000 -0.081 0.000 1.266 293 I HN 0.722 nan 8.210 nan 0.000 0.434 294 N N 4.518 123.187 118.700 -0.051 0.000 2.966 294 N HA 0.224 4.645 4.740 -0.531 0.000 0.314 294 N C 0.384 175.772 175.510 -0.202 0.000 1.397 294 N CA -0.884 52.093 53.050 -0.122 0.000 0.776 294 N CB 0.365 38.791 38.487 -0.102 0.000 1.576 294 N HN 0.517 nan 8.380 nan 0.000 0.592 295 E N -0.953 118.952 120.200 -0.492 0.000 2.515 295 E HA -0.142 3.889 4.350 -0.531 0.000 0.201 295 E C 0.007 176.327 176.600 -0.467 0.000 1.071 295 E CA 1.109 57.165 56.400 -0.573 0.000 0.880 295 E CB -0.434 28.609 29.700 -1.096 0.000 0.828 295 E HN 0.684 nan 8.360 nan 0.000 0.540 296 Y N 1.337 121.593 120.300 -0.073 0.000 2.559 296 Y HA 0.168 4.403 4.550 -0.526 0.000 0.279 296 Y C 1.443 177.335 175.900 -0.013 0.000 1.117 296 Y CA 0.671 58.743 58.100 -0.046 0.000 1.263 296 Y CB 0.418 38.844 38.460 -0.056 0.000 1.230 296 Y HN 0.124 nan 8.280 nan 0.000 0.528 297 T N -2.215 112.417 114.554 0.130 0.000 2.711 297 T HA 0.517 4.548 4.350 -0.531 0.000 0.302 297 T C -1.439 173.279 174.700 0.031 0.000 1.373 297 T CA -0.761 61.387 62.100 0.080 0.000 1.000 297 T CB 1.600 70.510 68.868 0.070 0.000 1.483 297 T HN 0.044 nan 8.240 nan 0.000 0.499 298 I N 0.322 120.891 120.570 -0.001 0.000 2.466 298 I HA 0.705 4.557 4.170 -0.531 0.000 0.289 298 I C -1.062 175.028 176.117 -0.045 0.000 1.026 298 I CA -0.944 60.332 61.300 -0.041 0.000 1.078 298 I CB 1.270 39.200 38.000 -0.116 0.000 1.249 298 I HN 0.666 nan 8.210 nan 0.000 0.429 299 R N 7.822 128.323 120.500 0.003 0.000 2.750 299 R HA 0.572 4.593 4.340 -0.531 0.000 0.281 299 R C -2.731 173.558 176.300 -0.018 0.000 0.972 299 R CA -1.757 54.334 56.100 -0.015 0.000 0.912 299 R CB 2.008 32.294 30.300 -0.025 0.000 1.187 299 R HN 0.388 nan 8.270 nan 0.000 0.464 300 P HA 0.152 nan 4.420 nan 0.000 0.277 300 P C -0.756 176.394 177.300 -0.252 0.000 1.240 300 P CA -0.281 62.598 63.100 -0.368 0.000 0.798 300 P CB 1.033 32.500 31.700 -0.388 0.000 0.979 301 L N 1.812 122.859 121.223 -0.295 0.000 2.275 301 L HA 0.439 4.461 4.340 -0.531 0.000 0.288 301 L C 1.437 178.203 176.870 -0.172 0.000 1.046 301 L CA -0.467 54.263 54.840 -0.182 0.000 0.805 301 L CB 1.156 43.123 42.059 -0.154 0.000 1.193 301 L HN 0.491 nan 8.230 nan 0.000 0.426 302 G N 1.590 110.318 108.800 -0.121 0.000 2.588 302 G HA2 0.353 3.994 3.960 -0.531 0.000 0.278 302 G HA3 0.353 3.994 3.960 -0.531 0.000 0.278 302 G C 1.172 176.020 174.900 -0.087 0.000 1.307 302 G CA 0.086 45.125 45.100 -0.101 0.000 1.016 302 G HN 0.594 nan 8.290 nan 0.000 0.503 303 V N -0.977 118.895 119.914 -0.070 0.000 2.392 303 V HA -0.124 3.678 4.120 -0.531 0.000 0.249 303 V C 2.724 178.788 176.094 -0.051 0.000 1.059 303 V CA 3.328 65.594 62.300 -0.058 0.000 1.051 303 V CB -0.892 30.903 31.823 -0.046 0.000 0.658 303 V HN 0.760 nan 8.190 nan 0.000 0.455 304 T N -0.589 113.936 114.554 -0.048 0.000 3.072 304 T HA 0.284 4.315 4.350 -0.531 0.000 0.266 304 T C 1.396 176.070 174.700 -0.043 0.000 1.127 304 T CA 1.604 63.679 62.100 -0.040 0.000 1.107 304 T CB -0.610 68.237 68.868 -0.035 0.000 0.910 304 T HN 2.105 nan 8.240 nan 0.000 0.513 305 G N 0.378 109.145 108.800 -0.055 0.000 2.149 305 G HA2 -0.172 3.469 3.960 -0.531 0.000 0.235 305 G HA3 -0.172 3.469 3.960 -0.531 0.000 0.235 305 G C -0.054 174.814 174.900 -0.053 0.000 1.018 305 G CA 0.063 45.129 45.100 -0.057 0.000 0.728 305 G HN 0.649 nan 8.290 nan 0.000 0.508 306 V N 0.542 120.423 119.914 -0.055 0.000 2.513 306 V HA 0.802 4.603 4.120 -0.531 0.000 0.299 306 V C 0.992 177.053 176.094 -0.056 0.000 1.035 306 V CA -0.476 61.796 62.300 -0.047 0.000 0.889 306 V CB 1.706 33.505 31.823 -0.039 0.000 0.988 306 V HN 1.279 nan 8.190 nan 0.000 0.440 307 A N 3.616 126.408 122.820 -0.047 0.000 2.546 307 A HA 0.533 4.535 4.320 -0.531 0.000 0.243 307 A C 0.904 178.458 177.584 -0.050 0.000 1.063 307 A CA 0.753 52.760 52.037 -0.049 0.000 0.757 307 A CB -0.151 18.830 19.000 -0.031 0.000 0.991 307 A HN 1.138 nan 8.150 nan 0.000 0.503 308 G N 1.112 109.875 108.800 -0.063 0.000 2.574 308 G HA2 0.485 4.126 3.960 -0.531 0.000 0.248 308 G HA3 0.485 4.126 3.960 -0.531 0.000 0.248 308 G C -0.158 174.718 174.900 -0.041 0.000 1.422 308 G CA -0.558 44.508 45.100 -0.056 0.000 1.051 308 G HN 0.726 nan 8.290 nan 0.000 0.560 309 E N 0.516 120.694 120.200 -0.036 0.000 2.373 309 E HA 0.204 4.236 4.350 -0.531 0.000 0.263 309 E C -2.180 174.405 176.600 -0.024 0.000 1.073 309 E CA -1.397 54.989 56.400 -0.024 0.000 0.894 309 E CB 0.799 30.489 29.700 -0.017 0.000 1.008 309 E HN 0.044 nan 8.360 nan 0.000 0.420 310 P HA 0.017 nan 4.420 nan 0.000 0.265 310 P C -0.402 176.891 177.300 -0.012 0.000 1.193 310 P CA 0.409 63.503 63.100 -0.009 0.000 0.765 310 P CB 0.408 32.113 31.700 0.009 0.000 0.823 311 L N 5.454 126.649 121.223 -0.047 0.000 2.379 311 L HA 0.406 4.428 4.340 -0.531 0.000 0.269 311 L C -1.652 175.253 176.870 0.059 0.000 1.084 311 L CA -2.177 52.632 54.840 -0.051 0.000 0.802 311 L CB 0.452 42.311 42.059 -0.333 0.000 1.175 311 L HN 0.258 nan 8.230 nan 0.000 0.448 312 P HA 0.101 nan 4.420 nan 0.000 0.267 312 P C -0.979 176.468 177.300 0.245 0.000 1.209 312 P CA -0.012 63.191 63.100 0.172 0.000 0.763 312 P CB 1.216 33.006 31.700 0.150 0.000 0.816 313 V N 3.698 123.734 119.914 0.203 0.000 2.638 313 V HA 0.205 4.006 4.120 -0.531 0.000 0.306 313 V C 0.060 176.252 176.094 0.163 0.000 1.052 313 V CA -0.064 62.359 62.300 0.205 0.000 0.885 313 V CB 1.998 33.966 31.823 0.242 0.000 0.999 313 V HN 0.453 nan 8.190 nan 0.000 0.424 314 D N 1.865 122.252 120.400 -0.021 0.000 2.556 314 D HA 0.321 4.642 4.640 -0.531 0.000 0.237 314 D C 0.029 175.856 176.300 -0.788 0.000 1.296 314 D CA 0.397 54.318 54.000 -0.132 0.000 0.807 314 D CB 0.951 41.737 40.800 -0.023 0.000 1.084 314 D HN 0.678 nan 8.370 nan 0.000 0.510 315 S N -1.722 113.328 115.700 -1.083 0.000 2.633 315 S HA 0.178 4.330 4.470 -0.531 0.000 0.271 315 S C 0.260 174.567 174.600 -0.487 0.000 1.112 315 S CA -0.852 56.648 58.200 -1.166 0.000 0.828 315 S CB 1.200 64.091 63.200 -0.515 0.000 1.086 315 S HN -0.110 nan 8.310 nan 0.000 0.461 316 E N 0.793 120.918 120.200 -0.126 0.000 2.110 316 E HA -0.135 3.897 4.350 -0.531 0.000 0.193 316 E C 1.696 178.495 176.600 0.332 0.000 0.988 316 E CA 1.111 57.668 56.400 0.261 0.000 0.804 316 E CB -0.152 29.823 29.700 0.458 0.000 0.745 316 E HN 0.636 nan 8.360 nan 0.000 0.458 317 K N 0.995 121.379 120.400 -0.026 0.000 2.063 317 K HA -0.214 3.787 4.320 -0.531 0.000 0.208 317 K C 1.513 178.175 176.600 0.104 0.000 1.048 317 K CA 1.714 57.972 56.287 -0.048 0.000 0.928 317 K CB 0.076 32.324 32.500 -0.421 0.000 0.713 317 K HN 0.000 nan 8.250 nan 0.000 0.442 318 D N 0.770 121.162 120.400 -0.013 0.000 2.149 318 D HA -0.183 4.138 4.640 -0.531 0.000 0.198 318 D C 1.864 178.208 176.300 0.073 0.000 0.990 318 D CA 1.265 55.227 54.000 -0.064 0.000 0.839 318 D CB -0.147 40.613 40.800 -0.067 0.000 0.948 318 D HN 0.358 nan 8.370 nan 0.000 0.460 319 I N -0.138 120.575 120.570 0.238 0.000 2.179 319 I HA -0.250 3.601 4.170 -0.531 0.000 0.242 319 I C 2.168 178.387 176.117 0.170 0.000 1.088 319 I CA 0.787 62.236 61.300 0.248 0.000 1.357 319 I CB -0.373 37.731 38.000 0.174 0.000 1.051 319 I HN -0.122 nan 8.210 nan 0.000 0.409 320 F N 1.462 121.516 119.950 0.172 0.000 2.126 320 F HA -0.243 3.943 4.527 -0.569 0.000 0.299 320 F C 2.352 178.229 175.800 0.129 0.000 1.096 320 F CA 1.612 59.748 58.000 0.227 0.000 1.255 320 F CB -0.582 38.638 39.000 0.368 0.000 0.997 320 F HN 0.115 nan 8.300 nan 0.000 0.479 321 D N -0.957 119.569 120.400 0.210 0.000 2.117 321 D HA -0.217 4.105 4.640 -0.531 0.000 0.197 321 D C 2.237 178.505 176.300 -0.053 0.000 0.987 321 D CA 1.433 55.456 54.000 0.038 0.000 0.829 321 D CB -0.748 39.986 40.800 -0.110 0.000 0.961 321 D HN 0.325 nan 8.370 nan 0.000 0.460 322 Y N 1.168 121.393 120.300 -0.125 0.000 2.151 322 Y HA -0.172 4.056 4.550 -0.537 0.000 0.284 322 Y C 2.301 177.841 175.900 -0.600 0.000 1.166 322 Y CA 0.817 58.683 58.100 -0.390 0.000 1.163 322 Y CB -0.244 37.868 38.460 -0.581 0.000 0.974 322 Y HN 0.053 nan 8.280 nan 0.000 0.511 323 I N -1.488 118.900 120.570 -0.304 0.000 3.806 323 I HA 0.137 3.989 4.170 -0.531 0.000 0.321 323 I C -0.073 176.067 176.117 0.039 0.000 1.315 323 I CA 0.092 61.219 61.300 -0.289 0.000 1.148 323 I CB -0.455 37.318 38.000 -0.379 0.000 1.028 323 I HN 0.192 nan 8.210 nan 0.000 0.415 324 Q N 0.195 120.066 119.800 0.117 0.000 2.468 324 Q HA -0.183 3.839 4.340 -0.531 0.000 0.289 324 Q C -1.162 175.093 176.000 0.425 0.000 1.299 324 Q CA 0.675 56.621 55.803 0.237 0.000 0.838 324 Q CB -1.321 27.546 28.738 0.215 0.000 1.195 324 Q HN 0.709 nan 8.270 nan 0.000 0.456 325 W N 1.214 122.621 121.300 0.179 0.000 2.573 325 W HA 0.417 4.737 4.660 -0.567 0.000 0.326 325 W C 0.326 176.994 176.519 0.250 0.000 1.049 325 W CA -1.194 56.261 57.345 0.183 0.000 1.220 325 W CB 0.981 30.562 29.460 0.201 0.000 1.373 325 W HN -0.073 nan 8.180 nan 0.000 0.507 326 K N 2.544 123.106 120.400 0.270 0.000 2.355 326 K HA -0.024 3.978 4.320 -0.531 0.000 0.270 326 K C -0.324 176.358 176.600 0.137 0.000 1.003 326 K CA -0.405 55.975 56.287 0.155 0.000 0.957 326 K CB 0.512 33.029 32.500 0.028 0.000 0.939 326 K HN 0.330 nan 8.250 nan 0.000 0.482 327 Y N 2.272 122.488 120.300 -0.140 0.000 2.610 327 Y HA -0.055 4.442 4.550 -0.088 0.000 0.332 327 Y C -0.192 175.402 175.900 -0.509 0.000 1.201 327 Y CA 0.450 58.221 58.100 -0.547 0.000 1.465 327 Y CB 0.500 38.709 38.460 -0.418 0.000 1.283 327 Y HN 0.395 nan 8.280 nan 0.000 0.563 328 R N 4.838 124.400 120.500 -1.563 0.000 2.439 328 R HA 0.225 4.246 4.340 -0.531 0.000 0.310 328 R C -0.522 175.048 176.300 -1.216 0.000 0.955 328 R CA -0.997 54.534 56.100 -0.948 0.000 0.853 328 R CB 1.314 31.391 30.300 -0.372 0.000 1.171 328 R HN 0.636 nan 8.270 nan 0.000 0.449 329 E N 2.981 122.716 120.200 -0.775 0.000 2.422 329 E HA -0.010 4.022 4.350 -0.531 0.000 0.260 329 E C -1.606 174.770 176.600 -0.374 0.000 1.108 329 E CA -1.702 54.409 56.400 -0.481 0.000 0.943 329 E CB 0.500 30.070 29.700 -0.218 0.000 0.961 329 E HN 0.305 nan 8.360 nan 0.000 0.443 330 P HA -0.236 nan 4.420 nan 0.000 0.216 330 P C 1.149 178.314 177.300 -0.226 0.000 1.154 330 P CA 2.224 65.198 63.100 -0.209 0.000 0.865 330 P CB 0.082 31.717 31.700 -0.109 0.000 0.789 331 K N -1.002 119.285 120.400 -0.187 0.000 2.360 331 K HA -0.125 3.877 4.320 -0.531 0.000 0.201 331 K C 0.642 177.135 176.600 -0.178 0.000 1.046 331 K CA 1.543 57.730 56.287 -0.167 0.000 0.945 331 K CB -0.548 31.869 32.500 -0.138 0.000 0.750 331 K HN 0.121 nan 8.250 nan 0.000 0.464 332 D N 1.011 121.276 120.400 -0.225 0.000 2.368 332 D HA 0.070 4.392 4.640 -0.531 0.000 0.218 332 D C 0.492 176.634 176.300 -0.263 0.000 1.112 332 D CA 0.091 53.963 54.000 -0.214 0.000 0.834 332 D CB 0.484 41.155 40.800 -0.215 0.000 0.953 332 D HN 0.292 nan 8.370 nan 0.000 0.505 333 R N -0.026 120.254 120.500 -0.367 0.000 2.507 333 R HA 0.200 4.221 4.340 -0.531 0.000 0.298 333 R C 0.336 176.479 176.300 -0.261 0.000 0.999 333 R CA -0.089 55.658 56.100 -0.588 0.000 1.082 333 R CB 0.546 30.145 30.300 -1.168 0.000 1.246 333 R HN -0.187 nan 8.270 nan 0.000 0.553 334 S N 2.046 117.661 115.700 -0.142 0.000 3.869 334 S HA 0.107 4.258 4.470 -0.531 0.000 0.241 334 S C -0.075 174.525 174.600 -0.001 0.000 1.363 334 S CA -0.023 58.141 58.200 -0.060 0.000 0.894 334 S CB -0.013 63.147 63.200 -0.067 0.000 1.519 334 S HN 0.228 nan 8.310 nan 0.000 0.470 335 E N 0.000 120.238 120.200 0.063 0.000 2.725 335 E HA 0.000 4.032 4.350 -0.531 0.000 0.291 335 E CA 0.000 56.448 56.400 0.080 0.000 0.976 335 E CB 0.000 29.787 29.700 0.146 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440