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 1m7v_1_A DATA FIRST_RESID -3 DATA SEQUENCE GSHMEILWNE AKAFIAECYQ ELGKEEEVKD RLDSIKSEID RTGSYVHTKE DATA SEQUENCE ELEHGAKMAW RNSNRCIGRL FWNSLNVIDR RDVRTKEDVR DALFHHIETA DATA SEQUENCE TNNGKIRPSI TIFPPEEKGE KQVEIWNHQL IRYAGYEXXG ERIGDPASRS DATA SEQUENCE LTAACEQLGW RGERTDFDLL PLIFRMRGDE QPVWYELPRS LVIEVPITHP DATA SEQUENCE DIEAFSDLEL KWYGVPIISD MKLEVGGIHY NAAPFNGWYM GTEIGARNLA DATA SEQUENCE DEKRYDKLKK VASVIGISTN YNTDLWKDQA LVELNKAVLY SYKKQGVSIV DATA SEQUENCE DHHTAASQFK RFEEQEEEAG RKLTGDWTWL IPPISPAATH IFHRSYDNSI DATA SEQUENCE VKPNYFYQDK PYE 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 -3 G C 0.000 174.897 174.900 -0.005 0.000 0.946 -3 G CA 0.000 45.101 45.100 0.002 0.000 0.502 -2 S N -0.305 115.356 115.700 -0.064 0.000 2.489 -2 S HA 0.029 4.505 4.470 0.010 0.000 0.228 -2 S C 1.911 176.482 174.600 -0.049 0.000 0.995 -2 S CA 1.333 59.488 58.200 -0.075 0.000 0.934 -2 S CB -0.425 62.694 63.200 -0.134 0.000 0.771 -2 S HN 0.443 nan 8.310 nan 0.000 0.522 -1 H N 0.440 119.516 119.070 0.010 0.000 2.389 -1 H HA 0.007 4.569 4.556 0.010 0.000 0.299 -1 H C 2.459 177.805 175.328 0.030 0.000 1.081 -1 H CA 1.831 57.882 56.048 0.005 0.000 1.345 -1 H CB -0.578 29.172 29.762 -0.021 0.000 1.393 -1 H HN 0.629 nan 8.280 nan 0.000 0.520 0 M N 0.682 120.374 119.600 0.153 0.000 2.419 0 M HA 0.067 4.553 4.480 0.010 0.000 0.264 0 M C 2.275 178.661 176.300 0.143 0.000 1.082 0 M CA 2.043 57.413 55.300 0.117 0.000 1.119 0 M CB -1.452 31.186 32.600 0.064 0.000 1.398 0 M HN 0.567 nan 8.290 nan 0.000 0.453 1 E N 0.318 120.596 120.200 0.130 0.000 2.051 1 E HA 0.045 4.401 4.350 0.010 0.000 0.189 1 E C 1.867 178.569 176.600 0.170 0.000 0.979 1 E CA 1.334 57.826 56.400 0.153 0.000 0.803 1 E CB -0.634 29.121 29.700 0.093 0.000 0.761 1 E HN 0.835 nan 8.360 nan 0.000 0.451 2 I N -0.095 120.555 120.570 0.133 0.000 2.315 2 I HA -0.147 4.029 4.170 0.010 0.000 0.248 2 I C 2.664 178.877 176.117 0.160 0.000 1.117 2 I CA 0.993 62.367 61.300 0.123 0.000 1.404 2 I CB 0.067 38.135 38.000 0.112 0.000 1.071 2 I HN 0.308 nan 8.210 nan 0.000 0.419 3 L N 0.528 121.870 121.223 0.198 0.000 2.046 3 L HA -0.240 4.105 4.340 0.010 0.000 0.208 3 L C 2.230 179.281 176.870 0.302 0.000 1.077 3 L CA 1.861 56.845 54.840 0.239 0.000 0.747 3 L CB -0.724 41.468 42.059 0.221 0.000 0.896 3 L HN 0.403 nan 8.230 nan 0.000 0.432 4 W N -0.118 121.222 121.300 0.066 0.000 2.418 4 W HA -0.181 4.484 4.660 0.009 0.000 0.292 4 W C 1.897 178.433 176.519 0.028 0.000 1.213 4 W CA 0.891 58.249 57.345 0.022 0.000 1.283 4 W CB -0.028 29.433 29.460 0.001 0.000 1.119 4 W HN 0.295 nan 8.180 nan 0.000 0.542 5 N N 0.821 119.506 118.700 -0.025 0.000 2.188 5 N HA -0.166 4.580 4.740 0.010 0.000 0.184 5 N C 1.443 176.893 175.510 -0.099 0.000 1.018 5 N CA 1.540 54.498 53.050 -0.154 0.000 0.858 5 N CB -0.638 37.825 38.487 -0.039 0.000 0.989 5 N HN 0.326 nan 8.380 nan 0.000 0.426 6 E N 0.735 120.948 120.200 0.022 0.000 2.216 6 E HA 0.051 4.406 4.350 0.010 0.000 0.192 6 E C 1.744 178.429 176.600 0.142 0.000 0.988 6 E CA 0.350 56.799 56.400 0.082 0.000 0.834 6 E CB 0.000 29.772 29.700 0.119 0.000 0.772 6 E HN 0.297 nan 8.360 nan 0.000 0.479 7 A N 1.894 124.787 122.820 0.121 0.000 1.897 7 A HA -0.144 4.182 4.320 0.010 0.000 0.215 7 A C 2.084 179.651 177.584 -0.027 0.000 1.181 7 A CA 1.102 53.232 52.037 0.155 0.000 0.620 7 A CB -0.196 18.822 19.000 0.030 0.000 0.821 7 A HN 0.039 nan 8.150 nan 0.000 0.443 8 K N -0.296 119.924 120.400 -0.301 0.000 2.057 8 K HA -0.063 4.263 4.320 0.010 0.000 0.207 8 K C 2.286 178.775 176.600 -0.185 0.000 1.049 8 K CA 1.130 57.177 56.287 -0.400 0.000 0.931 8 K CB -0.277 31.837 32.500 -0.644 0.000 0.714 8 K HN 0.436 nan 8.250 nan 0.000 0.440 9 A N 0.845 123.611 122.820 -0.091 0.000 1.930 9 A HA -0.149 4.177 4.320 0.010 0.000 0.217 9 A C 1.946 179.566 177.584 0.059 0.000 1.175 9 A CA 1.008 53.035 52.037 -0.016 0.000 0.627 9 A CB -0.531 18.477 19.000 0.014 0.000 0.815 9 A HN 0.344 nan 8.150 nan 0.000 0.443 10 F N 0.980 120.941 119.950 0.018 0.000 2.074 10 F HA -0.106 4.426 4.527 0.008 0.000 0.293 10 F C 1.947 177.811 175.800 0.107 0.000 1.116 10 F CA 1.350 59.403 58.000 0.088 0.000 1.212 10 F CB -0.215 38.886 39.000 0.168 0.000 0.998 10 F HN 0.118 nan 8.300 nan 0.000 0.471 11 I N 1.166 121.618 120.570 -0.196 0.000 2.264 11 I HA -0.295 3.881 4.170 0.010 0.000 0.248 11 I C 2.704 178.647 176.117 -0.290 0.000 1.111 11 I CA 1.519 62.623 61.300 -0.327 0.000 1.382 11 I CB -2.247 35.597 38.000 -0.260 0.000 1.060 11 I HN 0.307 nan 8.210 nan 0.000 0.418 12 A N 0.169 122.871 122.820 -0.196 0.000 1.898 12 A HA -0.217 4.108 4.320 0.010 0.000 0.216 12 A C 2.395 179.935 177.584 -0.073 0.000 1.181 12 A CA 1.649 53.611 52.037 -0.125 0.000 0.620 12 A CB -0.589 18.348 19.000 -0.105 0.000 0.819 12 A HN 0.462 nan 8.150 nan 0.000 0.442 13 E N -0.995 119.151 120.200 -0.091 0.000 2.072 13 E HA -0.165 4.191 4.350 0.010 0.000 0.190 13 E C 2.085 178.652 176.600 -0.054 0.000 0.982 13 E CA 1.040 57.408 56.400 -0.054 0.000 0.803 13 E CB -0.211 29.474 29.700 -0.026 0.000 0.755 13 E HN 0.630 nan 8.360 nan 0.000 0.453 14 C N 0.135 119.328 119.300 -0.178 0.000 2.432 14 C HA -0.144 4.322 4.460 0.010 0.000 0.277 14 C C 2.424 177.408 174.990 -0.009 0.000 1.249 14 C CA 0.737 59.672 59.018 -0.139 0.000 1.725 14 C CB -1.107 26.306 27.740 -0.545 0.000 2.028 14 C HN 0.527 nan 8.230 nan 0.000 0.477 15 Y N 1.084 121.269 120.300 -0.192 0.000 2.439 15 Y HA 0.010 4.566 4.550 0.010 0.000 0.292 15 Y C 2.905 178.748 175.900 -0.095 0.000 1.130 15 Y CA 1.579 59.603 58.100 -0.126 0.000 1.254 15 Y CB -1.217 37.185 38.460 -0.097 0.000 1.000 15 Y HN 0.601 nan 8.280 nan 0.000 0.554 16 Q N 0.661 120.496 119.800 0.059 0.000 2.172 16 Q HA -0.151 4.194 4.340 0.010 0.000 0.200 16 Q C 1.884 177.883 176.000 -0.001 0.000 0.964 16 Q CA 1.757 57.572 55.803 0.020 0.000 0.855 16 Q CB -0.668 28.075 28.738 0.008 0.000 0.918 16 Q HN 0.657 nan 8.270 nan 0.000 0.444 17 E N -0.271 119.926 120.200 -0.006 0.000 2.230 17 E HA 0.118 4.474 4.350 0.010 0.000 0.192 17 E C 1.802 178.350 176.600 -0.087 0.000 0.987 17 E CA 0.534 56.938 56.400 0.008 0.000 0.841 17 E CB 0.197 29.974 29.700 0.128 0.000 0.783 17 E HN 0.568 nan 8.360 nan 0.000 0.481 18 L N -0.402 120.709 121.223 -0.187 0.000 2.558 18 L HA 0.173 4.519 4.340 0.010 0.000 0.225 18 L C 1.112 177.887 176.870 -0.158 0.000 1.128 18 L CA 0.249 54.935 54.840 -0.258 0.000 0.868 18 L CB 0.210 42.024 42.059 -0.409 0.000 1.006 18 L HN 0.213 nan 8.230 nan 0.000 0.454 19 G N 1.175 109.920 108.800 -0.091 0.000 2.198 19 G HA2 -0.294 3.672 3.960 0.010 0.000 0.257 19 G HA3 -0.294 3.672 3.960 0.010 0.000 0.257 19 G C 0.323 175.199 174.900 -0.039 0.000 1.042 19 G CA 0.078 45.147 45.100 -0.051 0.000 0.791 19 G HN 0.440 nan 8.290 nan 0.000 0.502 20 K N -0.590 119.795 120.400 -0.025 0.000 3.202 20 K HA 0.506 4.832 4.320 0.010 0.000 0.206 20 K C 1.513 178.205 176.600 0.153 0.000 1.142 20 K CA 0.459 56.770 56.287 0.040 0.000 0.979 20 K CB 0.384 32.860 32.500 -0.039 0.000 0.863 20 K HN 0.397 nan 8.250 nan 0.000 0.479 21 E N 1.383 121.634 120.200 0.084 0.000 2.204 21 E HA -0.206 4.150 4.350 0.010 0.000 0.195 21 E C 1.372 178.003 176.600 0.052 0.000 0.990 21 E CA 1.602 58.043 56.400 0.068 0.000 0.821 21 E CB -0.531 29.187 29.700 0.030 0.000 0.750 21 E HN 0.508 nan 8.360 nan 0.000 0.477 22 E N 0.325 120.557 120.200 0.054 0.000 2.435 22 E HA 0.034 4.390 4.350 0.010 0.000 0.195 22 E C 1.519 178.148 176.600 0.048 0.000 1.029 22 E CA 0.937 57.360 56.400 0.038 0.000 0.865 22 E CB 0.172 29.891 29.700 0.031 0.000 0.833 22 E HN 0.715 nan 8.360 nan 0.000 0.510 23 E N 0.531 120.790 120.200 0.097 0.000 2.489 23 E HA 0.022 4.378 4.350 0.010 0.000 0.193 23 E C 1.330 177.925 176.600 -0.008 0.000 1.057 23 E CA 0.044 56.511 56.400 0.112 0.000 0.866 23 E CB 0.319 30.171 29.700 0.253 0.000 0.916 23 E HN 0.092 nan 8.360 nan 0.000 0.500 24 V N 1.863 121.730 119.914 -0.078 0.000 2.295 24 V HA -0.310 3.816 4.120 0.010 0.000 0.246 24 V C 2.716 178.726 176.094 -0.140 0.000 1.049 24 V CA 2.486 64.651 62.300 -0.225 0.000 1.024 24 V CB -0.863 30.862 31.823 -0.163 0.000 0.648 24 V HN 0.372 nan 8.190 nan 0.000 0.447 25 K N -0.013 120.349 120.400 -0.063 0.000 2.009 25 K HA -0.300 4.025 4.320 0.010 0.000 0.210 25 K C 1.868 178.461 176.600 -0.012 0.000 1.049 25 K CA 2.177 58.448 56.287 -0.027 0.000 0.929 25 K CB -1.095 31.399 32.500 -0.008 0.000 0.714 25 K HN 0.597 nan 8.250 nan 0.000 0.440 26 D N -0.713 119.681 120.400 -0.009 0.000 2.144 26 D HA -0.094 4.551 4.640 0.010 0.000 0.200 26 D C 2.217 178.518 176.300 0.002 0.000 0.978 26 D CA 1.225 55.229 54.000 0.006 0.000 0.833 26 D CB -0.005 40.806 40.800 0.020 0.000 0.961 26 D HN 0.332 nan 8.370 nan 0.000 0.470 27 R N 0.986 121.468 120.500 -0.029 0.000 2.075 27 R HA 0.027 4.373 4.340 0.010 0.000 0.232 27 R C 2.315 178.598 176.300 -0.029 0.000 1.126 27 R CA 0.756 56.832 56.100 -0.040 0.000 0.963 27 R CB -0.779 29.431 30.300 -0.150 0.000 0.858 27 R HN 0.143 nan 8.270 nan 0.000 0.435 28 L N 0.299 121.504 121.223 -0.030 0.000 2.201 28 L HA -0.138 4.208 4.340 0.010 0.000 0.212 28 L C 1.597 178.570 176.870 0.172 0.000 1.105 28 L CA 1.240 56.130 54.840 0.083 0.000 0.775 28 L CB -0.382 41.712 42.059 0.059 0.000 0.913 28 L HN 0.298 nan 8.230 nan 0.000 0.440 29 D N -0.750 119.693 120.400 0.072 0.000 2.162 29 D HA -0.092 4.554 4.640 0.010 0.000 0.203 29 D C 2.251 178.538 176.300 -0.021 0.000 0.967 29 D CA 1.058 55.073 54.000 0.025 0.000 0.840 29 D CB 0.351 41.160 40.800 0.015 0.000 0.972 29 D HN 0.193 nan 8.370 nan 0.000 0.482 30 S N 0.566 116.265 115.700 -0.002 0.000 2.402 30 S HA -0.029 4.446 4.470 0.010 0.000 0.229 30 S C 2.172 176.759 174.600 -0.020 0.000 1.021 30 S CA 0.350 58.548 58.200 -0.004 0.000 0.974 30 S CB 0.104 63.319 63.200 0.026 0.000 0.800 30 S HN 0.262 nan 8.310 nan 0.000 0.484 31 I N 1.171 121.722 120.570 -0.032 0.000 2.353 31 I HA -0.130 4.046 4.170 0.010 0.000 0.248 31 I C 2.453 178.476 176.117 -0.157 0.000 1.119 31 I CA 0.984 62.227 61.300 -0.096 0.000 1.417 31 I CB -0.161 37.717 38.000 -0.205 0.000 1.078 31 I HN 0.154 nan 8.210 nan 0.000 0.421 32 K N 1.198 121.434 120.400 -0.273 0.000 2.057 32 K HA -0.102 4.224 4.320 0.010 0.000 0.207 32 K C 2.096 178.495 176.600 -0.336 0.000 1.049 32 K CA 1.734 57.658 56.287 -0.605 0.000 0.931 32 K CB -0.286 31.735 32.500 -0.799 0.000 0.714 32 K HN 0.081 nan 8.250 nan 0.000 0.440 33 S N 0.412 115.995 115.700 -0.195 0.000 2.402 33 S HA -0.092 4.383 4.470 0.010 0.000 0.229 33 S C 1.763 176.315 174.600 -0.080 0.000 1.021 33 S CA 1.169 59.296 58.200 -0.121 0.000 0.974 33 S CB -0.196 62.959 63.200 -0.074 0.000 0.800 33 S HN 0.425 nan 8.310 nan 0.000 0.484 34 E N 0.606 120.773 120.200 -0.056 0.000 2.112 34 E HA 0.012 4.368 4.350 0.010 0.000 0.190 34 E C 1.798 178.399 176.600 0.001 0.000 0.979 34 E CA 0.598 56.997 56.400 -0.001 0.000 0.814 34 E CB -0.033 29.703 29.700 0.059 0.000 0.762 34 E HN 0.466 nan 8.360 nan 0.000 0.460 35 I N 1.310 121.861 120.570 -0.032 0.000 2.439 35 I HA -0.219 3.957 4.170 0.010 0.000 0.251 35 I C 1.579 177.664 176.117 -0.053 0.000 1.139 35 I CA 0.791 62.080 61.300 -0.019 0.000 1.438 35 I CB -0.072 37.904 38.000 -0.040 0.000 1.085 35 I HN 0.032 nan 8.210 nan 0.000 0.427 36 D N 0.338 120.680 120.400 -0.097 0.000 2.194 36 D HA -0.111 4.535 4.640 0.010 0.000 0.204 36 D C 2.204 178.473 176.300 -0.052 0.000 0.964 36 D CA 0.742 54.690 54.000 -0.087 0.000 0.846 36 D CB -0.142 40.587 40.800 -0.119 0.000 0.962 36 D HN 0.236 nan 8.370 nan 0.000 0.490 37 R N 0.426 120.901 120.500 -0.041 0.000 2.066 37 R HA -0.061 4.284 4.340 0.010 0.000 0.224 37 R C 2.023 178.315 176.300 -0.012 0.000 1.122 37 R CA 1.708 57.794 56.100 -0.024 0.000 0.974 37 R CB -0.004 30.285 30.300 -0.018 0.000 0.871 37 R HN 0.277 nan 8.270 nan 0.000 0.435 38 T N -4.678 109.873 114.554 -0.004 0.000 3.042 38 T HA 0.244 4.600 4.350 0.010 0.000 0.245 38 T C 1.289 175.989 174.700 -0.000 0.000 1.029 38 T CA 0.714 62.815 62.100 0.001 0.000 1.120 38 T CB 0.790 69.664 68.868 0.011 0.000 0.917 38 T HN 0.365 nan 8.240 nan 0.000 0.467 39 G N 0.064 108.868 108.800 0.006 0.000 2.175 39 G HA2 0.021 3.987 3.960 0.010 0.000 0.182 39 G HA3 0.021 3.987 3.960 0.010 0.000 0.182 39 G C 0.058 174.972 174.900 0.023 0.000 1.003 39 G CA 0.253 45.358 45.100 0.008 0.000 0.666 39 G HN 0.990 nan 8.290 nan 0.000 0.506 40 S N -1.438 114.289 115.700 0.045 0.000 2.703 40 S HA 0.796 5.272 4.470 0.010 0.000 0.273 40 S C -1.623 173.069 174.600 0.154 0.000 1.178 40 S CA 0.156 58.398 58.200 0.070 0.000 0.838 40 S CB 1.155 64.337 63.200 -0.029 0.000 1.178 40 S HN 1.784 nan 8.310 nan 0.000 0.494 41 Y N -0.699 119.570 120.300 -0.052 0.000 2.571 41 Y HA 0.815 5.370 4.550 0.010 0.000 0.341 41 Y C -1.586 174.258 175.900 -0.095 0.000 1.076 41 Y CA -1.136 56.933 58.100 -0.052 0.000 1.029 41 Y CB 0.689 39.135 38.460 -0.024 0.000 1.308 41 Y HN 0.361 nan 8.280 nan 0.000 0.461 42 V N 4.206 124.113 119.914 -0.012 0.000 2.394 42 V HA 0.289 4.415 4.120 0.010 0.000 0.282 42 V C -0.003 176.123 176.094 0.054 0.000 1.031 42 V CA -0.658 61.612 62.300 -0.050 0.000 0.881 42 V CB 0.603 32.460 31.823 0.056 0.000 0.982 42 V HN 0.818 nan 8.190 nan 0.000 0.451 43 H N 2.414 121.544 119.070 0.101 0.000 2.690 43 H HA 0.269 4.831 4.556 0.009 0.000 0.365 43 H C 0.673 176.129 175.328 0.213 0.000 1.142 43 H CA 0.170 56.353 56.048 0.224 0.000 1.417 43 H CB 1.522 31.412 29.762 0.214 0.000 1.446 43 H HN 0.826 nan 8.280 nan 0.000 0.599 44 T N -0.955 113.836 114.554 0.396 0.000 2.816 44 T HA 0.143 4.499 4.350 0.010 0.000 0.282 44 T C 1.364 176.189 174.700 0.208 0.000 0.993 44 T CA -0.880 61.375 62.100 0.260 0.000 0.994 44 T CB 1.189 70.204 68.868 0.245 0.000 1.025 44 T HN 0.484 nan 8.240 nan 0.000 0.529 45 K N 0.025 120.508 120.400 0.138 0.000 2.152 45 K HA -0.138 4.188 4.320 0.010 0.000 0.206 45 K C 2.239 178.892 176.600 0.088 0.000 1.048 45 K CA 1.566 57.910 56.287 0.095 0.000 0.933 45 K CB -0.071 32.468 32.500 0.064 0.000 0.721 45 K HN 0.797 nan 8.250 nan 0.000 0.447 46 E N 1.038 121.293 120.200 0.092 0.000 2.112 46 E HA -0.156 4.199 4.350 0.010 0.000 0.190 46 E C 1.535 178.210 176.600 0.124 0.000 0.979 46 E CA 0.798 57.237 56.400 0.065 0.000 0.814 46 E CB 0.267 29.962 29.700 -0.008 0.000 0.762 46 E HN 0.278 nan 8.360 nan 0.000 0.460 47 E N 0.759 121.081 120.200 0.202 0.000 2.031 47 E HA -0.186 4.170 4.350 0.010 0.000 0.193 47 E C 2.349 179.089 176.600 0.235 0.000 0.994 47 E CA 1.486 58.087 56.400 0.335 0.000 0.800 47 E CB -0.194 29.825 29.700 0.531 0.000 0.752 47 E HN 0.387 nan 8.360 nan 0.000 0.447 48 L N -0.556 120.699 121.223 0.053 0.000 2.313 48 L HA 0.081 4.426 4.340 0.010 0.000 0.214 48 L C 2.259 179.106 176.870 -0.038 0.000 1.119 48 L CA 1.163 55.929 54.840 -0.124 0.000 0.809 48 L CB -0.201 41.749 42.059 -0.183 0.000 0.933 48 L HN 0.042 nan 8.230 nan 0.000 0.449 49 E N 0.236 120.469 120.200 0.056 0.000 2.047 49 E HA -0.310 4.045 4.350 0.010 0.000 0.191 49 E C 2.027 178.714 176.600 0.144 0.000 0.987 49 E CA 1.432 57.880 56.400 0.080 0.000 0.799 49 E CB -0.164 29.589 29.700 0.088 0.000 0.752 49 E HN 0.659 nan 8.360 nan 0.000 0.449 50 H N -0.801 118.335 119.070 0.110 0.000 2.470 50 H HA 0.097 4.658 4.556 0.009 0.000 0.289 50 H C 1.726 177.189 175.328 0.226 0.000 1.033 50 H CA 1.430 57.580 56.048 0.169 0.000 1.331 50 H CB -0.094 29.750 29.762 0.137 0.000 1.414 50 H HN 0.270 nan 8.280 nan 0.000 0.545 51 G N -0.402 108.533 108.800 0.226 0.000 2.408 51 G HA2 -0.200 3.766 3.960 0.010 0.000 0.217 51 G HA3 -0.200 3.766 3.960 0.010 0.000 0.217 51 G C 1.844 176.722 174.900 -0.036 0.000 1.150 51 G CA 0.617 45.791 45.100 0.125 0.000 0.776 51 G HN 0.509 nan 8.290 nan 0.000 0.542 52 A N 0.627 123.426 122.820 -0.035 0.000 1.968 52 A HA 0.100 4.426 4.320 0.010 0.000 0.217 52 A C 2.280 179.952 177.584 0.146 0.000 1.169 52 A CA 1.734 53.774 52.037 0.005 0.000 0.638 52 A CB -0.235 18.785 19.000 0.033 0.000 0.812 52 A HN 0.361 nan 8.150 nan 0.000 0.446 53 K N -0.889 119.600 120.400 0.148 0.000 2.062 53 K HA 0.021 4.346 4.320 0.010 0.000 0.205 53 K C 2.022 178.769 176.600 0.246 0.000 1.051 53 K CA 1.510 57.961 56.287 0.274 0.000 0.941 53 K CB -0.239 32.373 32.500 0.187 0.000 0.719 53 K HN 0.462 nan 8.250 nan 0.000 0.440 54 M N 0.214 119.827 119.600 0.022 0.000 2.229 54 M HA -0.101 4.385 4.480 0.010 0.000 0.264 54 M C 2.317 178.576 176.300 -0.069 0.000 1.063 54 M CA 1.220 56.462 55.300 -0.097 0.000 1.114 54 M CB -0.188 32.387 32.600 -0.040 0.000 1.387 54 M HN 0.193 nan 8.290 nan 0.000 0.420 55 A N -0.287 122.501 122.820 -0.054 0.000 1.930 55 A HA -0.199 4.127 4.320 0.010 0.000 0.217 55 A C 1.875 179.509 177.584 0.083 0.000 1.175 55 A CA 1.191 53.121 52.037 -0.178 0.000 0.627 55 A CB -0.963 17.685 19.000 -0.587 0.000 0.815 55 A HN 0.746 nan 8.150 nan 0.000 0.443 56 W N 0.928 122.264 121.300 0.060 0.000 2.409 56 W HA -0.058 4.606 4.660 0.008 0.000 0.299 56 W C 2.261 178.740 176.519 -0.067 0.000 1.203 56 W CA 1.310 58.675 57.345 0.033 0.000 1.298 56 W CB -0.637 28.839 29.460 0.026 0.000 1.127 56 W HN 0.357 nan 8.180 nan 0.000 0.528 57 R N 0.401 120.880 120.500 -0.035 0.000 2.127 57 R HA -0.161 4.185 4.340 0.010 0.000 0.238 57 R C 1.322 177.571 176.300 -0.085 0.000 1.134 57 R CA 1.659 57.595 56.100 -0.274 0.000 0.975 57 R CB -0.462 29.423 30.300 -0.693 0.000 0.865 57 R HN 0.080 nan 8.270 nan 0.000 0.447 58 N N -0.031 118.629 118.700 -0.068 0.000 2.336 58 N HA 0.011 4.757 4.740 0.010 0.000 0.189 58 N C -0.518 174.960 175.510 -0.053 0.000 1.113 58 N CA 0.266 53.283 53.050 -0.055 0.000 0.858 58 N CB 0.808 39.240 38.487 -0.092 0.000 0.970 58 N HN -0.039 nan 8.380 nan 0.000 0.471 59 S N 2.043 117.734 115.700 -0.014 0.000 2.700 59 S HA 0.120 4.595 4.470 0.010 0.000 0.321 59 S C 1.097 175.661 174.600 -0.061 0.000 1.161 59 S CA -0.492 57.677 58.200 -0.052 0.000 1.078 59 S CB 0.230 63.433 63.200 0.005 0.000 1.302 59 S HN 0.192 nan 8.310 nan 0.000 0.540 60 N N 3.471 122.112 118.700 -0.097 0.000 2.132 60 N HA -0.158 4.588 4.740 0.010 0.000 0.191 60 N C 1.412 176.848 175.510 -0.123 0.000 1.015 60 N CA 1.347 54.350 53.050 -0.077 0.000 0.864 60 N CB -0.067 38.363 38.487 -0.095 0.000 1.006 60 N HN 0.542 nan 8.380 nan 0.000 0.430 61 R N -1.058 119.327 120.500 -0.192 0.000 2.310 61 R HA 0.172 4.518 4.340 0.010 0.000 0.202 61 R C 0.021 176.279 176.300 -0.069 0.000 0.933 61 R CA -0.069 55.932 56.100 -0.164 0.000 1.054 61 R CB -0.059 29.962 30.300 -0.466 0.000 0.985 61 R HN 0.108 nan 8.270 nan 0.000 0.489 62 C N 0.664 119.901 119.300 -0.106 0.000 2.307 62 C HA 0.316 4.782 4.460 0.010 0.000 0.340 62 C C 1.776 176.623 174.990 -0.240 0.000 1.275 62 C CA -0.840 58.126 59.018 -0.087 0.000 1.811 62 C CB -0.297 27.457 27.740 0.023 0.000 2.372 62 C HN 0.534 nan 8.230 nan 0.000 0.531 63 I N 4.133 124.534 120.570 -0.281 0.000 3.030 63 I HA 0.169 4.345 4.170 0.010 0.000 0.270 63 I C 1.924 177.982 176.117 -0.098 0.000 1.211 63 I CA 1.121 62.133 61.300 -0.479 0.000 1.479 63 I CB 0.073 37.868 38.000 -0.343 0.000 1.105 63 I HN 0.917 nan 8.210 nan 0.000 0.447 64 G N 0.212 109.029 108.800 0.028 0.000 3.262 64 G HA2 -0.004 3.961 3.960 0.010 0.000 0.228 64 G HA3 -0.004 3.961 3.960 0.010 0.000 0.228 64 G C 1.278 176.237 174.900 0.097 0.000 1.197 64 G CA -0.342 44.857 45.100 0.164 0.000 0.819 64 G HN 0.280 nan 8.290 nan 0.000 0.531 65 R N -0.526 119.848 120.500 -0.209 0.000 2.341 65 R HA -0.022 4.323 4.340 0.010 0.000 0.213 65 R C 2.141 177.818 176.300 -1.039 0.000 1.082 65 R CA 0.249 55.828 56.100 -0.869 0.000 1.017 65 R CB -0.166 29.362 30.300 -1.286 0.000 0.860 65 R HN 0.393 nan 8.270 nan 0.000 0.473 66 L N 0.090 120.893 121.223 -0.701 0.000 2.127 66 L HA -0.123 4.223 4.340 0.010 0.000 0.211 66 L C 0.958 177.440 176.870 -0.646 0.000 1.089 66 L CA 1.714 56.228 54.840 -0.544 0.000 0.757 66 L CB -0.113 41.493 42.059 -0.754 0.000 0.899 66 L HN -0.000 nan 8.230 nan 0.000 0.434 67 F N -0.662 119.128 119.950 -0.268 0.000 2.664 67 F HA 0.044 4.578 4.527 0.011 0.000 0.301 67 F C 1.684 177.008 175.800 -0.794 0.000 1.126 67 F CA -0.504 57.298 58.000 -0.329 0.000 1.373 67 F CB -1.197 37.792 39.000 -0.017 0.000 1.042 67 F HN 0.317 nan 8.300 nan 0.000 0.535 68 W N 0.641 121.294 121.300 -1.080 0.000 2.305 68 W HA -0.305 4.362 4.660 0.012 0.000 0.308 68 W C 1.167 177.470 176.519 -0.361 0.000 1.226 68 W CA 1.629 58.277 57.345 -1.163 0.000 1.253 68 W CB -1.163 27.786 29.460 -0.853 0.000 1.146 68 W HN 0.153 nan 8.180 nan 0.000 0.507 69 N N 1.048 119.025 118.700 -1.205 0.000 2.515 69 N HA -0.099 4.646 4.740 0.010 0.000 0.185 69 N C 1.524 176.828 175.510 -0.344 0.000 1.109 69 N CA 1.481 53.959 53.050 -0.955 0.000 0.903 69 N CB -0.292 37.387 38.487 -1.347 0.000 0.969 69 N HN 0.227 nan 8.380 nan 0.000 0.450 70 S N -0.939 114.661 115.700 -0.165 0.000 2.577 70 S HA 0.156 4.632 4.470 0.010 0.000 0.219 70 S C 0.386 175.068 174.600 0.138 0.000 0.962 70 S CA -0.609 57.602 58.200 0.019 0.000 0.921 70 S CB -0.218 63.037 63.200 0.093 0.000 0.789 70 S HN 0.170 nan 8.310 nan 0.000 0.497 71 L N 3.507 124.863 121.223 0.222 0.000 2.513 71 L HA 0.318 4.664 4.340 0.010 0.000 0.272 71 L C -0.007 176.940 176.870 0.129 0.000 1.187 71 L CA 0.220 55.228 54.840 0.280 0.000 0.895 71 L CB 0.005 42.306 42.059 0.403 0.000 1.147 71 L HN 0.233 nan 8.230 nan 0.000 0.483 72 N N 4.203 122.951 118.700 0.079 0.000 2.439 72 N HA 0.220 4.966 4.740 0.010 0.000 0.243 72 N C -1.322 174.194 175.510 0.010 0.000 1.088 72 N CA -0.380 52.686 53.050 0.027 0.000 0.940 72 N CB 0.570 39.053 38.487 -0.008 0.000 1.180 72 N HN 0.381 nan 8.380 nan 0.000 0.505 73 V N 5.431 125.358 119.914 0.021 0.000 2.364 73 V HA 0.335 4.461 4.120 0.010 0.000 0.272 73 V C 0.520 176.606 176.094 -0.013 0.000 1.036 73 V CA -0.603 61.702 62.300 0.008 0.000 0.880 73 V CB 0.364 32.198 31.823 0.019 0.000 0.991 73 V HN 0.517 nan 8.190 nan 0.000 0.460 74 I N 3.992 124.542 120.570 -0.032 0.000 2.312 74 I HA 0.302 4.478 4.170 0.010 0.000 0.290 74 I C -0.078 175.988 176.117 -0.085 0.000 1.008 74 I CA -0.270 61.005 61.300 -0.041 0.000 1.226 74 I CB 1.305 39.291 38.000 -0.023 0.000 1.371 74 I HN 0.491 nan 8.210 nan 0.000 0.468 75 D N 6.935 127.292 120.400 -0.071 0.000 2.411 75 D HA 0.167 4.813 4.640 0.010 0.000 0.225 75 D C 0.217 176.452 176.300 -0.107 0.000 1.156 75 D CA -0.184 53.768 54.000 -0.080 0.000 0.874 75 D CB 0.676 41.458 40.800 -0.030 0.000 1.034 75 D HN 0.272 nan 8.370 nan 0.000 0.502 76 R N 3.624 124.013 120.500 -0.185 0.000 2.767 76 R HA 0.193 4.539 4.340 0.010 0.000 0.377 76 R C 0.888 177.133 176.300 -0.090 0.000 1.151 76 R CA -0.198 55.779 56.100 -0.205 0.000 1.046 76 R CB 0.197 30.233 30.300 -0.442 0.000 1.404 76 R HN 0.391 nan 8.270 nan 0.000 0.580 77 R N 0.810 121.304 120.500 -0.010 0.000 2.339 77 R HA -0.066 4.280 4.340 0.010 0.000 0.199 77 R C 0.636 176.978 176.300 0.069 0.000 1.018 77 R CA 1.035 57.180 56.100 0.075 0.000 1.036 77 R CB 0.192 30.556 30.300 0.106 0.000 0.899 77 R HN 0.231 nan 8.270 nan 0.000 0.473 78 D N -0.052 120.371 120.400 0.039 0.000 2.339 78 D HA -0.060 4.586 4.640 0.010 0.000 0.217 78 D C 0.768 177.095 176.300 0.045 0.000 1.050 78 D CA -0.094 53.928 54.000 0.036 0.000 0.856 78 D CB -0.191 40.618 40.800 0.014 0.000 0.922 78 D HN 0.011 nan 8.370 nan 0.000 0.518 79 V N -1.045 118.913 119.914 0.074 0.000 2.655 79 V HA 0.327 4.453 4.120 0.010 0.000 0.300 79 V C 0.774 176.914 176.094 0.076 0.000 1.044 79 V CA -0.370 61.984 62.300 0.090 0.000 1.095 79 V CB 1.456 33.385 31.823 0.176 0.000 0.952 79 V HN -0.067 nan 8.190 nan 0.000 0.485 80 R N 2.388 122.919 120.500 0.051 0.000 2.470 80 R HA 0.216 4.562 4.340 0.010 0.000 0.210 80 R C 0.949 177.273 176.300 0.040 0.000 0.873 80 R CA 0.921 57.047 56.100 0.043 0.000 1.015 80 R CB 0.058 30.378 30.300 0.032 0.000 1.348 80 R HN 0.919 nan 8.270 nan 0.000 0.650 81 T N -1.051 113.526 114.554 0.037 0.000 2.938 81 T HA 0.298 4.654 4.350 0.010 0.000 0.285 81 T C 1.062 175.804 174.700 0.070 0.000 1.028 81 T CA -0.747 61.381 62.100 0.046 0.000 1.005 81 T CB 2.337 71.225 68.868 0.034 0.000 1.157 81 T HN 0.094 nan 8.240 nan 0.000 0.550 82 K N 0.203 120.681 120.400 0.131 0.000 2.211 82 K HA -0.044 4.282 4.320 0.010 0.000 0.203 82 K C 1.558 178.276 176.600 0.197 0.000 1.050 82 K CA 1.212 57.678 56.287 0.299 0.000 0.945 82 K CB -0.190 32.500 32.500 0.316 0.000 0.732 82 K HN 0.558 nan 8.250 nan 0.000 0.451 83 E N 1.450 121.684 120.200 0.056 0.000 2.107 83 E HA -0.128 4.228 4.350 0.010 0.000 0.191 83 E C 1.555 178.077 176.600 -0.130 0.000 0.982 83 E CA 1.310 57.658 56.400 -0.087 0.000 0.809 83 E CB -0.094 29.576 29.700 -0.050 0.000 0.756 83 E HN 0.321 nan 8.360 nan 0.000 0.459 84 D N -0.314 120.051 120.400 -0.059 0.000 2.144 84 D HA -0.106 4.540 4.640 0.010 0.000 0.199 84 D C 1.900 178.167 176.300 -0.054 0.000 0.984 84 D CA 0.771 54.745 54.000 -0.045 0.000 0.834 84 D CB -0.076 40.725 40.800 0.002 0.000 0.955 84 D HN 0.040 nan 8.370 nan 0.000 0.465 85 V N 0.919 120.756 119.914 -0.127 0.000 2.379 85 V HA -0.166 3.960 4.120 0.010 0.000 0.245 85 V C 2.558 178.399 176.094 -0.421 0.000 1.044 85 V CA 1.324 63.438 62.300 -0.312 0.000 1.036 85 V CB -0.412 30.913 31.823 -0.830 0.000 0.664 85 V HN 0.138 nan 8.190 nan 0.000 0.453 86 R N 0.303 120.536 120.500 -0.444 0.000 2.083 86 R HA -0.210 4.136 4.340 0.010 0.000 0.237 86 R C 2.011 177.909 176.300 -0.670 0.000 1.137 86 R CA 2.233 57.958 56.100 -0.624 0.000 0.951 86 R CB -0.456 29.260 30.300 -0.972 0.000 0.851 86 R HN 0.487 nan 8.270 nan 0.000 0.434 87 D N 0.269 120.422 120.400 -0.412 0.000 2.144 87 D HA -0.126 4.520 4.640 0.010 0.000 0.199 87 D C 1.704 178.005 176.300 0.002 0.000 0.984 87 D CA 1.494 55.382 54.000 -0.186 0.000 0.834 87 D CB -0.208 40.529 40.800 -0.106 0.000 0.955 87 D HN 0.413 nan 8.370 nan 0.000 0.465 88 A N 0.452 123.281 122.820 0.015 0.000 1.930 88 A HA -0.058 4.268 4.320 0.010 0.000 0.217 88 A C 2.360 180.079 177.584 0.225 0.000 1.175 88 A CA 0.695 52.808 52.037 0.126 0.000 0.627 88 A CB -0.574 18.516 19.000 0.149 0.000 0.815 88 A HN 0.187 nan 8.150 nan 0.000 0.443 89 L N -1.811 119.515 121.223 0.171 0.000 2.109 89 L HA -0.073 4.273 4.340 0.010 0.000 0.207 89 L C 2.381 179.442 176.870 0.319 0.000 1.086 89 L CA 0.707 55.666 54.840 0.198 0.000 0.760 89 L CB -0.494 41.604 42.059 0.066 0.000 0.910 89 L HN 0.276 nan 8.230 nan 0.000 0.437 90 F N -0.305 119.690 119.950 0.074 0.000 2.146 90 F HA -0.216 4.313 4.527 0.004 0.000 0.298 90 F C 2.727 178.578 175.800 0.086 0.000 1.096 90 F CA 1.318 59.355 58.000 0.061 0.000 1.275 90 F CB -1.151 37.871 39.000 0.038 0.000 1.008 90 F HN 0.224 nan 8.300 nan 0.000 0.480 91 H N -1.089 118.123 119.070 0.236 0.000 2.353 91 H HA -0.193 4.362 4.556 -0.002 0.000 0.300 91 H C 2.453 177.843 175.328 0.103 0.000 1.090 91 H CA 1.861 57.984 56.048 0.123 0.000 1.327 91 H CB -0.374 29.430 29.762 0.069 0.000 1.383 91 H HN 0.192 nan 8.280 nan 0.000 0.508 92 H N 1.154 120.218 119.070 -0.010 0.000 2.319 92 H HA -0.105 4.459 4.556 0.013 0.000 0.299 92 H C 2.531 177.806 175.328 -0.088 0.000 1.092 92 H CA 1.746 57.749 56.048 -0.075 0.000 1.302 92 H CB -0.255 29.513 29.762 0.011 0.000 1.373 92 H HN 0.403 nan 8.280 nan 0.000 0.497 93 I N 0.618 121.308 120.570 0.200 0.000 2.163 93 I HA -0.255 3.921 4.170 0.010 0.000 0.243 93 I C 2.774 178.893 176.117 0.003 0.000 1.085 93 I CA 1.659 63.024 61.300 0.108 0.000 1.347 93 I CB -0.361 37.673 38.000 0.057 0.000 1.044 93 I HN 0.341 nan 8.210 nan 0.000 0.408 94 E N 0.308 120.481 120.200 -0.044 0.000 2.031 94 E HA -0.271 4.084 4.350 0.010 0.000 0.193 94 E C 2.201 178.722 176.600 -0.133 0.000 0.994 94 E CA 1.994 58.346 56.400 -0.080 0.000 0.800 94 E CB -0.058 29.606 29.700 -0.060 0.000 0.752 94 E HN 0.296 nan 8.360 nan 0.000 0.447 95 T N -0.917 113.475 114.554 -0.271 0.000 2.951 95 T HA 0.007 4.363 4.350 0.010 0.000 0.268 95 T C 1.567 176.153 174.700 -0.189 0.000 1.073 95 T CA 1.190 63.128 62.100 -0.270 0.000 1.134 95 T CB -0.171 68.427 68.868 -0.449 0.000 0.884 95 T HN 0.305 nan 8.240 nan 0.000 0.479 96 A N 0.168 122.872 122.820 -0.193 0.000 1.970 96 A HA 0.049 4.375 4.320 0.010 0.000 0.216 96 A C 2.514 180.086 177.584 -0.019 0.000 1.170 96 A CA 1.852 53.820 52.037 -0.115 0.000 0.645 96 A CB -0.919 18.028 19.000 -0.089 0.000 0.816 96 A HN 0.521 nan 8.150 nan 0.000 0.447 97 T N -0.031 114.515 114.554 -0.013 0.000 2.737 97 T HA -0.100 4.256 4.350 0.010 0.000 0.265 97 T C 1.048 175.747 174.700 -0.000 0.000 1.038 97 T CA 1.265 63.374 62.100 0.015 0.000 1.144 97 T CB -0.413 68.460 68.868 0.009 0.000 0.866 97 T HN 0.646 nan 8.240 nan 0.000 0.434 98 N N 1.679 120.363 118.700 -0.027 0.000 2.705 98 N HA -0.249 4.497 4.740 0.010 0.000 0.255 98 N C -0.397 175.099 175.510 -0.023 0.000 1.008 98 N CA 0.902 53.935 53.050 -0.029 0.000 0.742 98 N CB -2.207 36.264 38.487 -0.027 0.000 0.906 98 N HN 0.614 nan 8.380 nan 0.000 0.541 99 N N -1.763 116.923 118.700 -0.022 0.000 2.693 99 N HA -0.238 4.507 4.740 0.010 0.000 0.249 99 N C 1.062 176.557 175.510 -0.025 0.000 1.119 99 N CA 1.494 54.529 53.050 -0.024 0.000 0.717 99 N CB -1.191 37.281 38.487 -0.026 0.000 1.071 99 N HN 0.965 nan 8.380 nan 0.000 0.555 100 G N -0.703 108.089 108.800 -0.014 0.000 2.339 100 G HA2 -0.294 3.672 3.960 0.010 0.000 0.209 100 G HA3 -0.294 3.672 3.960 0.010 0.000 0.209 100 G C -0.021 174.870 174.900 -0.015 0.000 1.015 100 G CA 0.057 45.151 45.100 -0.010 0.000 0.635 100 G HN 0.321 nan 8.290 nan 0.000 0.499 101 K N 1.742 122.122 120.400 -0.033 0.000 2.278 101 K HA 0.427 4.753 4.320 0.010 0.000 0.237 101 K C 0.537 177.123 176.600 -0.024 0.000 1.229 101 K CA -0.332 55.920 56.287 -0.058 0.000 1.155 101 K CB 0.082 32.544 32.500 -0.063 0.000 1.590 101 K HN 0.447 nan 8.250 nan 0.000 0.290 102 I N 2.382 122.961 120.570 0.015 0.000 2.906 102 I HA -0.157 4.019 4.170 0.010 0.000 0.301 102 I C 0.680 176.893 176.117 0.160 0.000 1.221 102 I CA 0.745 62.110 61.300 0.109 0.000 1.435 102 I CB 0.012 38.148 38.000 0.227 0.000 1.345 102 I HN 0.238 nan 8.210 nan 0.000 0.558 103 R N 7.480 128.045 120.500 0.109 0.000 2.295 103 R HA 0.356 4.702 4.340 0.010 0.000 0.324 103 R C -2.453 173.896 176.300 0.082 0.000 0.968 103 R CA -1.800 54.361 56.100 0.102 0.000 0.837 103 R CB 1.159 31.470 30.300 0.019 0.000 1.133 103 R HN 0.256 nan 8.270 nan 0.000 0.450 104 P HA 0.050 nan 4.420 nan 0.000 0.265 104 P C -1.039 176.241 177.300 -0.033 0.000 1.222 104 P CA 0.461 63.546 63.100 -0.024 0.000 0.767 104 P CB 0.968 32.673 31.700 0.009 0.000 0.801 105 S N 2.955 118.611 115.700 -0.074 0.000 2.632 105 S HA 0.735 5.210 4.470 0.010 0.000 0.289 105 S C -0.737 173.897 174.600 0.057 0.000 1.115 105 S CA -0.704 57.445 58.200 -0.085 0.000 0.889 105 S CB 1.592 64.609 63.200 -0.306 0.000 1.116 105 S HN 0.370 nan 8.310 nan 0.000 0.486 106 I N 1.141 121.755 120.570 0.072 0.000 2.656 106 I HA 0.453 4.628 4.170 0.010 0.000 0.292 106 I C -1.402 174.789 176.117 0.123 0.000 1.144 106 I CA -0.092 61.322 61.300 0.191 0.000 1.038 106 I CB 2.082 40.164 38.000 0.136 0.000 1.244 106 I HN 0.560 nan 8.210 nan 0.000 0.420 107 T N 7.755 122.418 114.554 0.181 0.000 2.758 107 T HA 0.513 4.869 4.350 0.010 0.000 0.285 107 T C -0.222 174.376 174.700 -0.170 0.000 0.981 107 T CA -0.356 61.723 62.100 -0.036 0.000 0.965 107 T CB 0.841 69.680 68.868 -0.048 0.000 0.927 107 T HN 0.212 nan 8.240 nan 0.000 0.448 108 I N 4.548 124.973 120.570 -0.240 0.000 2.304 108 I HA 0.380 4.556 4.170 0.010 0.000 0.291 108 I C -0.170 175.805 176.117 -0.237 0.000 1.018 108 I CA -0.596 60.594 61.300 -0.184 0.000 1.260 108 I CB 0.031 37.904 38.000 -0.211 0.000 1.390 108 I HN 0.498 nan 8.210 nan 0.000 0.475 109 F N 6.868 126.883 119.950 0.108 0.000 2.411 109 F HA 0.498 5.032 4.527 0.012 0.000 0.324 109 F C -1.820 174.092 175.800 0.188 0.000 1.086 109 F CA -2.305 55.759 58.000 0.106 0.000 1.028 109 F CB 0.332 39.371 39.000 0.065 0.000 1.284 109 F HN 0.261 nan 8.300 nan 0.000 0.501 110 P HA 0.054 nan 4.420 nan 0.000 0.265 110 P C -2.397 175.015 177.300 0.187 0.000 1.193 110 P CA -0.538 62.699 63.100 0.228 0.000 0.765 110 P CB -0.018 31.772 31.700 0.151 0.000 0.823 111 P HA 0.142 nan 4.420 nan 0.000 0.279 111 P C -0.514 176.736 177.300 -0.082 0.000 1.282 111 P CA -0.296 62.720 63.100 -0.140 0.000 0.788 111 P CB 0.819 32.168 31.700 -0.585 0.000 1.139 112 E N -0.104 120.036 120.200 -0.099 0.000 2.354 112 E HA 0.046 4.401 4.350 0.010 0.000 0.269 112 E C 0.855 177.382 176.600 -0.122 0.000 1.036 112 E CA -0.034 56.316 56.400 -0.084 0.000 0.876 112 E CB 0.749 30.392 29.700 -0.095 0.000 1.009 112 E HN 0.402 nan 8.360 nan 0.000 0.416 113 E N 1.910 122.052 120.200 -0.095 0.000 2.083 113 E HA -0.014 4.342 4.350 0.010 0.000 0.193 113 E C 0.527 177.061 176.600 -0.110 0.000 0.950 113 E CA 0.489 56.833 56.400 -0.093 0.000 0.849 113 E CB 0.247 29.913 29.700 -0.057 0.000 0.827 113 E HN 0.033 nan 8.360 nan 0.000 0.465 114 K N -0.598 119.741 120.400 -0.102 0.000 3.135 114 K HA 0.229 4.555 4.320 0.010 0.000 0.210 114 K C -0.039 176.469 176.600 -0.154 0.000 1.176 114 K CA 0.462 56.677 56.287 -0.120 0.000 1.064 114 K CB 0.827 33.284 32.500 -0.072 0.000 1.009 114 K HN 0.345 nan 8.250 nan 0.000 0.472 115 G N 0.492 109.172 108.800 -0.200 0.000 2.299 115 G HA2 -0.332 3.634 3.960 0.010 0.000 0.237 115 G HA3 -0.332 3.634 3.960 0.010 0.000 0.237 115 G C -0.256 174.577 174.900 -0.113 0.000 1.027 115 G CA 0.369 45.346 45.100 -0.205 0.000 0.619 115 G HN 0.488 nan 8.290 nan 0.000 0.513 116 E N 1.429 121.583 120.200 -0.076 0.000 2.283 116 E HA 0.648 5.004 4.350 0.010 0.000 0.278 116 E C -0.073 176.517 176.600 -0.017 0.000 1.027 116 E CA -0.794 55.587 56.400 -0.032 0.000 0.843 116 E CB 1.199 30.890 29.700 -0.016 0.000 1.062 116 E HN 0.393 nan 8.360 nan 0.000 0.401 117 K N 2.091 122.499 120.400 0.013 0.000 2.237 117 K HA 0.040 4.365 4.320 0.010 0.000 0.270 117 K C 0.758 177.382 176.600 0.041 0.000 1.015 117 K CA -0.463 55.845 56.287 0.035 0.000 0.949 117 K CB 0.762 33.302 32.500 0.066 0.000 0.976 117 K HN 0.517 nan 8.250 nan 0.000 0.472 118 Q N 0.381 120.207 119.800 0.045 0.000 2.226 118 Q HA 0.078 4.423 4.340 0.010 0.000 0.199 118 Q C 0.252 176.280 176.000 0.047 0.000 0.945 118 Q CA 0.770 56.601 55.803 0.046 0.000 0.861 118 Q CB 0.518 29.288 28.738 0.053 0.000 0.953 118 Q HN 0.349 nan 8.270 nan 0.000 0.490 119 V N 1.324 121.260 119.914 0.037 0.000 2.638 119 V HA 0.335 4.460 4.120 0.010 0.000 0.306 119 V C -0.821 175.291 176.094 0.030 0.000 1.052 119 V CA -0.805 61.485 62.300 -0.017 0.000 0.885 119 V CB 2.278 33.976 31.823 -0.210 0.000 0.999 119 V HN 0.119 nan 8.190 nan 0.000 0.424 120 E N 4.547 124.810 120.200 0.105 0.000 2.235 120 E HA 0.513 4.869 4.350 0.010 0.000 0.252 120 E C -1.270 175.513 176.600 0.305 0.000 0.886 120 E CA -0.557 55.968 56.400 0.207 0.000 0.767 120 E CB 1.276 31.149 29.700 0.288 0.000 1.205 120 E HN 0.678 nan 8.360 nan 0.000 0.421 121 I N 4.773 125.482 120.570 0.230 0.000 2.352 121 I HA 0.081 4.257 4.170 0.010 0.000 0.290 121 I C 0.276 176.651 176.117 0.430 0.000 1.036 121 I CA -0.465 60.994 61.300 0.266 0.000 1.336 121 I CB 0.526 38.574 38.000 0.081 0.000 1.407 121 I HN 0.712 nan 8.210 nan 0.000 0.497 122 W N 3.691 125.069 121.300 0.129 0.000 2.640 122 W HA 0.075 4.741 4.660 0.009 0.000 0.268 122 W C 1.037 177.629 176.519 0.122 0.000 1.263 122 W CA -0.299 57.148 57.345 0.169 0.000 1.344 122 W CB -0.511 29.007 29.460 0.096 0.000 1.093 122 W HN 0.378 nan 8.180 nan 0.000 0.603 123 N N 1.075 119.924 118.700 0.248 0.000 2.458 123 N HA -0.111 4.635 4.740 0.010 0.000 0.258 123 N C 0.797 176.384 175.510 0.128 0.000 1.219 123 N CA 0.525 53.637 53.050 0.104 0.000 0.902 123 N CB 0.880 39.381 38.487 0.023 0.000 1.076 123 N HN 0.109 nan 8.380 nan 0.000 0.455 124 H N 1.979 121.076 119.070 0.045 0.000 2.363 124 H HA 0.066 4.628 4.556 0.011 0.000 0.301 124 H C -0.127 175.185 175.328 -0.027 0.000 1.074 124 H CA 1.623 57.702 56.048 0.051 0.000 1.354 124 H CB 0.571 30.381 29.762 0.079 0.000 1.397 124 H HN 0.565 nan 8.280 nan 0.000 0.516 125 Q N -0.421 119.244 119.800 -0.224 0.000 2.372 125 Q HA 0.256 4.601 4.340 0.010 0.000 0.273 125 Q C 0.716 176.581 176.000 -0.224 0.000 1.078 125 Q CA -0.530 55.092 55.803 -0.302 0.000 0.806 125 Q CB 2.600 31.192 28.738 -0.244 0.000 1.332 125 Q HN 0.256 nan 8.270 nan 0.000 0.435 126 L N 1.127 122.208 121.223 -0.236 0.000 2.079 126 L HA -0.051 4.295 4.340 0.010 0.000 0.210 126 L C 0.539 177.273 176.870 -0.226 0.000 1.081 126 L CA 1.376 56.110 54.840 -0.177 0.000 0.752 126 L CB -0.065 41.901 42.059 -0.154 0.000 0.896 126 L HN 0.518 nan 8.230 nan 0.000 0.433 127 I N -0.443 119.898 120.570 -0.382 0.000 2.382 127 I HA 0.398 4.574 4.170 0.010 0.000 0.286 127 I C -0.273 175.255 176.117 -0.983 0.000 1.002 127 I CA -0.479 60.443 61.300 -0.630 0.000 1.135 127 I CB 1.692 39.257 38.000 -0.724 0.000 1.288 127 I HN -0.017 nan 8.210 nan 0.000 0.448 128 R N 4.542 124.588 120.500 -0.756 0.000 2.664 128 R HA 0.492 4.838 4.340 0.010 0.000 0.266 128 R C -1.982 174.103 176.300 -0.358 0.000 1.046 128 R CA -0.811 54.949 56.100 -0.566 0.000 0.885 128 R CB 1.233 31.421 30.300 -0.185 0.000 1.254 128 R HN 0.277 nan 8.270 nan 0.000 0.465 129 Y N 0.992 121.294 120.300 0.004 0.000 2.310 129 Y HA 0.664 5.220 4.550 0.010 0.000 0.326 129 Y C 0.816 176.731 175.900 0.026 0.000 1.151 129 Y CA -0.565 57.573 58.100 0.064 0.000 1.195 129 Y CB 1.465 40.036 38.460 0.184 0.000 1.210 129 Y HN 0.729 nan 8.280 nan 0.000 0.483 130 A N 1.441 124.368 122.820 0.178 0.000 2.366 130 A HA 0.653 4.979 4.320 0.010 0.000 0.249 130 A C 0.482 177.925 177.584 -0.235 0.000 1.084 130 A CA 0.304 52.294 52.037 -0.080 0.000 0.794 130 A CB -0.172 18.821 19.000 -0.012 0.000 1.034 130 A HN 0.925 nan 8.150 nan 0.000 0.491 131 G N -0.486 108.016 108.800 -0.497 0.000 2.662 131 G HA2 0.608 4.574 3.960 0.010 0.000 0.302 131 G HA3 0.608 4.574 3.960 0.010 0.000 0.302 131 G C -1.363 173.176 174.900 -0.602 0.000 1.389 131 G CA -0.336 44.512 45.100 -0.420 0.000 0.998 131 G HN 0.571 nan 8.290 nan 0.000 0.502 132 Y N -0.079 120.213 120.300 -0.013 0.000 2.576 132 Y HA 0.770 5.325 4.550 0.009 0.000 0.346 132 Y C 0.297 176.180 175.900 -0.030 0.000 1.018 132 Y CA -0.966 57.127 58.100 -0.012 0.000 1.050 132 Y CB 2.719 41.170 38.460 -0.014 0.000 1.280 132 Y HN 0.621 nan 8.280 nan 0.000 0.474 137 E N -0.949 119.245 120.200 -0.010 0.000 2.446 137 E HA 0.689 5.045 4.350 0.010 0.000 0.267 137 E C -0.298 176.298 176.600 -0.006 0.000 0.955 137 E CA -0.626 55.767 56.400 -0.011 0.000 0.842 137 E CB 1.616 31.306 29.700 -0.016 0.000 1.504 137 E HN 0.677 nan 8.360 nan 0.000 0.438 138 R N 1.054 121.545 120.500 -0.015 0.000 2.265 138 R HA 0.588 4.934 4.340 0.010 0.000 0.319 138 R C -0.568 175.713 176.300 -0.031 0.000 1.006 138 R CA -0.154 55.933 56.100 -0.022 0.000 0.880 138 R CB -0.230 30.043 30.300 -0.046 0.000 1.077 138 R HN 0.400 nan 8.270 nan 0.000 0.454 139 I N 2.439 123.014 120.570 0.009 0.000 2.465 139 I HA 0.697 4.872 4.170 0.010 0.000 0.291 139 I C 1.024 177.163 176.117 0.037 0.000 1.014 139 I CA -0.169 61.148 61.300 0.028 0.000 1.093 139 I CB 2.058 40.109 38.000 0.086 0.000 1.267 139 I HN 1.130 nan 8.210 nan 0.000 0.431 140 G N 5.245 113.979 108.800 -0.110 0.000 2.542 140 G HA2 -0.217 3.749 3.960 0.010 0.000 0.235 140 G HA3 -0.217 3.749 3.960 0.010 0.000 0.235 140 G C -0.739 173.871 174.900 -0.484 0.000 1.286 140 G CA -0.473 44.517 45.100 -0.183 0.000 0.904 140 G HN 0.660 nan 8.290 nan 0.000 0.577 141 D N 1.303 121.560 120.400 -0.238 0.000 2.396 141 D HA 0.542 5.188 4.640 0.010 0.000 0.225 141 D C -0.960 175.274 176.300 -0.110 0.000 1.121 141 D CA -1.965 51.930 54.000 -0.175 0.000 0.853 141 D CB 1.355 42.333 40.800 0.296 0.000 1.043 141 D HN -0.013 nan 8.370 nan 0.000 0.500 142 P HA -0.116 nan 4.420 nan 0.000 0.219 142 P C 0.910 178.194 177.300 -0.028 0.000 1.146 142 P CA 1.043 64.097 63.100 -0.077 0.000 0.808 142 P CB 0.285 31.942 31.700 -0.071 0.000 0.779 143 A N -1.007 121.822 122.820 0.016 0.000 2.067 143 A HA -0.093 4.233 4.320 0.010 0.000 0.219 143 A C 2.017 179.617 177.584 0.027 0.000 1.158 143 A CA 1.614 53.671 52.037 0.034 0.000 0.661 143 A CB -1.042 18.008 19.000 0.082 0.000 0.801 143 A HN 0.137 nan 8.150 nan 0.000 0.452 144 S N -1.095 114.614 115.700 0.016 0.000 2.577 144 S HA 0.119 4.595 4.470 0.010 0.000 0.219 144 S C 1.574 176.125 174.600 -0.082 0.000 0.962 144 S CA -0.276 57.910 58.200 -0.022 0.000 0.921 144 S CB -0.020 63.169 63.200 -0.019 0.000 0.789 144 S HN 0.578 nan 8.310 nan 0.000 0.497 145 R N 2.018 122.478 120.500 -0.067 0.000 2.094 145 R HA -0.144 4.201 4.340 0.010 0.000 0.239 145 R C 2.653 178.931 176.300 -0.037 0.000 1.137 145 R CA 2.021 58.078 56.100 -0.071 0.000 0.943 145 R CB -0.603 29.674 30.300 -0.038 0.000 0.850 145 R HN 0.548 nan 8.270 nan 0.000 0.433 146 S N 0.763 116.474 115.700 0.019 0.000 2.383 146 S HA -0.128 4.348 4.470 0.010 0.000 0.227 146 S C 1.972 176.577 174.600 0.008 0.000 1.026 146 S CA 0.995 59.245 58.200 0.085 0.000 0.981 146 S CB -0.289 63.028 63.200 0.194 0.000 0.818 146 S HN 0.232 nan 8.310 nan 0.000 0.472 147 L N 2.216 123.330 121.223 -0.181 0.000 2.109 147 L HA 0.070 4.416 4.340 0.010 0.000 0.207 147 L C 2.387 179.085 176.870 -0.288 0.000 1.086 147 L CA 2.021 56.545 54.840 -0.527 0.000 0.760 147 L CB -1.416 40.284 42.059 -0.599 0.000 0.910 147 L HN 0.317 nan 8.230 nan 0.000 0.437 148 T N -0.107 114.326 114.554 -0.202 0.000 2.746 148 T HA -0.124 4.232 4.350 0.010 0.000 0.267 148 T C 1.909 176.598 174.700 -0.017 0.000 1.039 148 T CA 1.261 63.271 62.100 -0.149 0.000 1.142 148 T CB -0.487 68.250 68.868 -0.219 0.000 0.866 148 T HN 0.498 nan 8.240 nan 0.000 0.444 149 A N 1.312 124.126 122.820 -0.009 0.000 1.972 149 A HA 0.214 4.539 4.320 0.010 0.000 0.219 149 A C 2.594 180.212 177.584 0.056 0.000 1.169 149 A CA 1.672 53.737 52.037 0.047 0.000 0.635 149 A CB -0.918 18.112 19.000 0.050 0.000 0.810 149 A HN 0.505 nan 8.150 nan 0.000 0.446 150 A N -1.242 121.602 122.820 0.040 0.000 1.929 150 A HA -0.094 4.232 4.320 0.010 0.000 0.216 150 A C 2.237 179.842 177.584 0.035 0.000 1.176 150 A CA 1.512 53.615 52.037 0.110 0.000 0.628 150 A CB -1.068 18.056 19.000 0.206 0.000 0.816 150 A HN 0.575 nan 8.150 nan 0.000 0.444 151 C N -0.478 118.782 119.300 -0.066 0.000 2.457 151 C HA -0.031 4.435 4.460 0.010 0.000 0.278 151 C C 2.548 177.505 174.990 -0.055 0.000 1.309 151 C CA 0.999 59.910 59.018 -0.177 0.000 1.735 151 C CB -1.097 26.400 27.740 -0.405 0.000 1.992 151 C HN 0.646 nan 8.230 nan 0.000 0.493 152 E N 0.163 120.417 120.200 0.089 0.000 2.208 152 E HA -0.213 4.143 4.350 0.010 0.000 0.193 152 E C 1.965 178.585 176.600 0.032 0.000 0.988 152 E CA 0.731 57.185 56.400 0.090 0.000 0.828 152 E CB -0.203 29.574 29.700 0.128 0.000 0.763 152 E HN 0.509 nan 8.360 nan 0.000 0.478 153 Q N 0.264 120.088 119.800 0.040 0.000 2.472 153 Q HA -0.022 4.324 4.340 0.010 0.000 0.208 153 Q C 1.220 177.247 176.000 0.044 0.000 0.958 153 Q CA 0.538 56.369 55.803 0.048 0.000 0.932 153 Q CB 0.278 29.059 28.738 0.071 0.000 1.007 153 Q HN 0.133 nan 8.270 nan 0.000 0.508 154 L N -1.941 119.297 121.223 0.025 0.000 2.640 154 L HA 0.375 4.721 4.340 0.010 0.000 0.230 154 L C 1.145 178.132 176.870 0.195 0.000 1.123 154 L CA 0.887 55.773 54.840 0.077 0.000 0.900 154 L CB 0.881 42.976 42.059 0.060 0.000 1.146 154 L HN 0.284 nan 8.230 nan 0.000 0.484 155 G N -2.117 106.735 108.800 0.087 0.000 2.211 155 G HA2 -0.287 3.679 3.960 0.010 0.000 0.201 155 G HA3 -0.287 3.679 3.960 0.010 0.000 0.201 155 G C -0.048 174.840 174.900 -0.020 0.000 0.997 155 G CA -0.199 44.996 45.100 0.158 0.000 0.652 155 G HN 0.161 nan 8.290 nan 0.000 0.500 156 W N 1.624 122.507 121.300 -0.696 0.000 2.237 156 W HA 0.800 5.466 4.660 0.009 0.000 0.335 156 W C 0.278 176.545 176.519 -0.420 0.000 1.230 156 W CA -0.669 56.072 57.345 -1.005 0.000 1.253 156 W CB 0.855 29.456 29.460 -1.431 0.000 1.129 156 W HN 0.254 nan 8.180 nan 0.000 0.590 157 R N 3.650 123.405 120.500 -1.242 0.000 2.522 157 R HA 0.536 4.882 4.340 0.010 0.000 0.283 157 R C -0.395 175.006 176.300 -1.499 0.000 1.074 157 R CA -0.436 55.038 56.100 -1.044 0.000 0.925 157 R CB 1.110 31.108 30.300 -0.504 0.000 1.205 157 R HN 0.660 nan 8.270 nan 0.000 0.436 158 G N 1.292 109.292 108.800 -1.334 0.000 2.477 158 G HA2 0.216 4.182 3.960 0.010 0.000 0.304 158 G HA3 0.216 4.182 3.960 0.010 0.000 0.304 158 G C -0.240 174.426 174.900 -0.390 0.000 1.175 158 G CA -0.554 44.080 45.100 -0.776 0.000 0.907 158 G HN 0.770 nan 8.290 nan 0.000 0.509 159 E N -0.410 119.672 120.200 -0.197 0.000 2.418 159 E HA -0.014 4.342 4.350 0.010 0.000 0.197 159 E C 0.593 177.075 176.600 -0.196 0.000 1.026 159 E CA 0.056 56.361 56.400 -0.158 0.000 0.862 159 E CB 0.008 29.673 29.700 -0.059 0.000 0.799 159 E HN 0.503 nan 8.360 nan 0.000 0.518 160 R N 0.669 121.006 120.500 -0.272 0.000 3.418 160 R HA -0.131 4.215 4.340 0.010 0.000 0.274 160 R C -0.184 176.027 176.300 -0.149 0.000 1.108 160 R CA 0.747 56.595 56.100 -0.420 0.000 0.741 160 R CB -2.466 27.495 30.300 -0.565 0.000 1.223 160 R HN 0.291 nan 8.270 nan 0.000 0.434 161 T N -4.368 110.179 114.554 -0.011 0.000 2.897 161 T HA 0.275 4.631 4.350 0.010 0.000 0.278 161 T C 0.862 175.555 174.700 -0.012 0.000 0.981 161 T CA -0.839 61.263 62.100 0.004 0.000 0.973 161 T CB 1.357 70.258 68.868 0.054 0.000 1.092 161 T HN -0.033 nan 8.240 nan 0.000 0.543 162 D N -0.473 119.824 120.400 -0.171 0.000 2.348 162 D HA 0.083 4.728 4.640 0.010 0.000 0.216 162 D C -0.161 175.678 176.300 -0.768 0.000 0.970 162 D CA 0.903 54.629 54.000 -0.457 0.000 0.889 162 D CB -0.108 40.287 40.800 -0.675 0.000 0.912 162 D HN 0.558 nan 8.370 nan 0.000 0.524 163 F N 0.810 120.703 119.950 -0.094 0.000 2.623 163 F HA 0.222 4.755 4.527 0.010 0.000 0.361 163 F C -0.162 175.575 175.800 -0.105 0.000 1.469 163 F CA -1.047 56.662 58.000 -0.484 0.000 1.126 163 F CB 0.419 38.966 39.000 -0.756 0.000 1.221 163 F HN -0.409 nan 8.300 nan 0.000 0.536 164 D N 1.982 122.534 120.400 0.252 0.000 2.348 164 D HA 0.232 4.878 4.640 0.010 0.000 0.253 164 D C 0.303 176.869 176.300 0.443 0.000 1.161 164 D CA 0.122 54.340 54.000 0.364 0.000 0.876 164 D CB 1.560 42.636 40.800 0.461 0.000 1.160 164 D HN 0.231 nan 8.370 nan 0.000 0.459 165 L N 2.870 124.324 121.223 0.384 0.000 2.410 165 L HA 0.145 4.490 4.340 0.010 0.000 0.273 165 L C 0.745 177.687 176.870 0.120 0.000 1.144 165 L CA -0.400 54.584 54.840 0.241 0.000 0.863 165 L CB 0.331 42.487 42.059 0.161 0.000 1.140 165 L HN 0.187 nan 8.230 nan 0.000 0.463 166 L N 6.116 127.284 121.223 -0.091 0.000 2.452 166 L HA 0.256 4.601 4.340 0.010 0.000 0.267 166 L C -1.720 174.929 176.870 -0.368 0.000 1.188 166 L CA -1.420 53.173 54.840 -0.411 0.000 0.821 166 L CB 0.633 42.467 42.059 -0.375 0.000 1.102 166 L HN 0.439 nan 8.230 nan 0.000 0.470 167 P HA 0.181 nan 4.420 nan 0.000 0.278 167 P C -1.005 176.239 177.300 -0.093 0.000 1.266 167 P CA -0.617 62.343 63.100 -0.233 0.000 0.807 167 P CB 0.927 32.438 31.700 -0.314 0.000 1.094 168 L N 1.677 122.977 121.223 0.128 0.000 2.360 168 L HA 0.352 4.697 4.340 0.010 0.000 0.276 168 L C 0.806 177.753 176.870 0.128 0.000 1.121 168 L CA -0.141 54.819 54.840 0.201 0.000 0.845 168 L CB 0.058 42.354 42.059 0.396 0.000 1.143 168 L HN 0.349 nan 8.230 nan 0.000 0.452 169 I N 5.284 125.895 120.570 0.069 0.000 2.468 169 I HA 0.467 4.643 4.170 0.010 0.000 0.285 169 I C -1.238 174.840 176.117 -0.064 0.000 1.039 169 I CA -0.455 60.759 61.300 -0.143 0.000 1.074 169 I CB 0.984 38.871 38.000 -0.189 0.000 1.228 169 I HN 0.501 nan 8.210 nan 0.000 0.436 170 F N 5.263 125.088 119.950 -0.209 0.000 2.645 170 F HA 0.661 5.194 4.527 0.011 0.000 0.310 170 F C -1.173 174.473 175.800 -0.258 0.000 1.102 170 F CA -1.043 56.839 58.000 -0.197 0.000 0.952 170 F CB 1.172 40.098 39.000 -0.123 0.000 1.326 170 F HN 0.337 nan 8.300 nan 0.000 0.456 171 R N 2.928 123.451 120.500 0.038 0.000 2.494 171 R HA 0.603 4.949 4.340 0.010 0.000 0.305 171 R C -1.121 175.251 176.300 0.121 0.000 0.959 171 R CA -0.872 55.231 56.100 0.005 0.000 0.864 171 R CB 1.363 31.689 30.300 0.043 0.000 1.159 171 R HN 0.749 nan 8.270 nan 0.000 0.446 172 M N 2.875 122.527 119.600 0.088 0.000 2.342 172 M HA 0.341 4.827 4.480 0.010 0.000 0.332 172 M C 0.312 176.648 176.300 0.059 0.000 1.166 172 M CA -0.589 54.763 55.300 0.087 0.000 1.086 172 M CB 1.046 33.696 32.600 0.083 0.000 1.541 172 M HN 0.502 nan 8.290 nan 0.000 0.462 173 R N 0.296 120.828 120.500 0.053 0.000 2.484 173 R HA 0.302 4.647 4.340 0.010 0.000 0.293 173 R C 0.814 177.134 176.300 0.032 0.000 1.023 173 R CA 1.468 57.593 56.100 0.043 0.000 1.037 173 R CB 0.019 30.340 30.300 0.036 0.000 0.951 173 R HN 0.983 nan 8.270 nan 0.000 0.418 174 G N 3.344 112.161 108.800 0.028 0.000 2.278 174 G HA2 -0.193 3.773 3.960 0.010 0.000 0.210 174 G HA3 -0.193 3.773 3.960 0.010 0.000 0.210 174 G C -0.501 174.408 174.900 0.016 0.000 1.000 174 G CA -0.045 45.067 45.100 0.020 0.000 0.635 174 G HN 0.629 nan 8.290 nan 0.000 0.495 175 D N 0.613 121.023 120.400 0.016 0.000 2.177 175 D HA 0.484 5.130 4.640 0.010 0.000 0.247 175 D C 1.125 177.435 176.300 0.016 0.000 1.063 175 D CA -0.373 53.628 54.000 0.002 0.000 0.867 175 D CB 1.552 42.340 40.800 -0.021 0.000 1.168 175 D HN 0.391 nan 8.370 nan 0.000 0.445 176 E N 0.358 120.566 120.200 0.014 0.000 2.158 176 E HA -0.061 4.295 4.350 0.010 0.000 0.191 176 E C 0.280 176.906 176.600 0.045 0.000 0.982 176 E CA 0.660 57.081 56.400 0.035 0.000 0.823 176 E CB 0.444 30.161 29.700 0.029 0.000 0.766 176 E HN 0.353 nan 8.360 nan 0.000 0.468 177 Q N 0.063 119.860 119.800 -0.005 0.000 2.399 177 Q HA 0.350 4.696 4.340 0.010 0.000 0.276 177 Q C -2.389 173.505 176.000 -0.176 0.000 1.098 177 Q CA -2.015 53.755 55.803 -0.055 0.000 0.827 177 Q CB 2.013 30.720 28.738 -0.051 0.000 1.386 177 Q HN 0.036 nan 8.270 nan 0.000 0.443 178 P HA 0.267 nan 4.420 nan 0.000 0.279 178 P C -0.586 176.444 177.300 -0.451 0.000 1.276 178 P CA -0.391 62.387 63.100 -0.536 0.000 0.801 178 P CB 0.897 31.938 31.700 -1.099 0.000 1.127 179 V N -3.001 116.576 119.914 -0.561 0.000 2.919 179 V HA 0.768 4.894 4.120 0.010 0.000 0.316 179 V C -0.642 175.062 176.094 -0.651 0.000 1.077 179 V CA -0.880 61.061 62.300 -0.598 0.000 0.977 179 V CB 2.123 33.551 31.823 -0.660 0.000 1.039 179 V HN 0.786 nan 8.190 nan 0.000 0.441 180 W N 1.636 122.529 121.300 -0.678 0.000 2.844 180 W HA 0.818 5.483 4.660 0.009 0.000 0.340 180 W C -2.733 173.443 176.519 -0.571 0.000 1.093 180 W CA -1.273 55.751 57.345 -0.535 0.000 1.212 180 W CB 1.318 30.575 29.460 -0.338 0.000 1.422 180 W HN 0.629 nan 8.180 nan 0.000 0.515 181 Y N 1.323 121.698 120.300 0.124 0.000 2.386 181 Y HA 0.206 4.764 4.550 0.014 0.000 0.334 181 Y C 0.045 176.157 175.900 0.355 0.000 1.002 181 Y CA -0.985 57.204 58.100 0.150 0.000 1.068 181 Y CB 2.105 40.619 38.460 0.090 0.000 1.203 181 Y HN 0.486 nan 8.280 nan 0.000 0.443 182 E N 2.774 123.320 120.200 0.577 0.000 2.360 182 E HA 0.260 4.616 4.350 0.010 0.000 0.269 182 E C -1.122 175.703 176.600 0.376 0.000 1.022 182 E CA -0.036 56.654 56.400 0.483 0.000 0.887 182 E CB 0.550 30.548 29.700 0.496 0.000 0.990 182 E HN 0.593 nan 8.360 nan 0.000 0.426 183 L N 6.823 128.193 121.223 0.244 0.000 2.360 183 L HA 0.292 4.638 4.340 0.010 0.000 0.276 183 L C -1.863 175.006 176.870 -0.001 0.000 1.121 183 L CA -1.932 52.960 54.840 0.087 0.000 0.845 183 L CB 0.674 42.754 42.059 0.036 0.000 1.143 183 L HN 0.542 nan 8.230 nan 0.000 0.452 184 P HA 0.155 nan 4.420 nan 0.000 0.276 184 P C 0.156 177.401 177.300 -0.092 0.000 1.243 184 P CA -0.512 62.514 63.100 -0.123 0.000 0.768 184 P CB 0.667 32.219 31.700 -0.246 0.000 0.856 185 R N 1.752 122.237 120.500 -0.026 0.000 2.170 185 R HA -0.118 4.228 4.340 0.010 0.000 0.242 185 R C 1.885 178.166 176.300 -0.030 0.000 1.145 185 R CA 1.882 57.977 56.100 -0.010 0.000 0.984 185 R CB -1.311 28.999 30.300 0.017 0.000 0.869 185 R HN 0.618 nan 8.270 nan 0.000 0.455 186 S N 0.325 115.996 115.700 -0.047 0.000 2.423 186 S HA -0.090 4.386 4.470 0.010 0.000 0.231 186 S C 1.948 176.509 174.600 -0.064 0.000 1.014 186 S CA 0.651 58.822 58.200 -0.048 0.000 0.965 186 S CB -0.215 62.957 63.200 -0.046 0.000 0.785 186 S HN 0.129 nan 8.310 nan 0.000 0.495 187 L N 1.476 122.638 121.223 -0.102 0.000 2.270 187 L HA 0.324 4.670 4.340 0.010 0.000 0.210 187 L C 0.233 177.058 176.870 -0.076 0.000 1.104 187 L CA 0.675 55.446 54.840 -0.116 0.000 0.804 187 L CB -0.052 41.874 42.059 -0.221 0.000 0.937 187 L HN 0.201 nan 8.230 nan 0.000 0.450 188 V N 1.318 121.195 119.914 -0.061 0.000 2.348 188 V HA 0.215 4.341 4.120 0.010 0.000 0.270 188 V C 0.342 176.433 176.094 -0.005 0.000 1.037 188 V CA -0.577 61.704 62.300 -0.032 0.000 0.872 188 V CB 0.953 32.756 31.823 -0.034 0.000 1.002 188 V HN -0.005 nan 8.190 nan 0.000 0.464 189 I N 4.925 125.500 120.570 0.009 0.000 2.371 189 I HA 0.336 4.512 4.170 0.010 0.000 0.290 189 I C 0.413 176.544 176.117 0.024 0.000 1.028 189 I CA 0.051 61.353 61.300 0.003 0.000 1.345 189 I CB 0.939 38.936 38.000 -0.005 0.000 1.407 189 I HN 0.650 nan 8.210 nan 0.000 0.501 190 E N 4.959 125.151 120.200 -0.014 0.000 2.256 190 E HA 0.545 4.901 4.350 0.010 0.000 0.267 190 E C -1.402 175.124 176.600 -0.123 0.000 0.892 190 E CA -0.800 55.586 56.400 -0.022 0.000 0.775 190 E CB 3.045 32.750 29.700 0.008 0.000 1.207 190 E HN 0.225 nan 8.360 nan 0.000 0.420 191 V N 3.782 123.581 119.914 -0.192 0.000 2.407 191 V HA 0.323 4.449 4.120 0.010 0.000 0.291 191 V C -2.245 173.754 176.094 -0.158 0.000 1.018 191 V CA -1.890 60.237 62.300 -0.289 0.000 0.842 191 V CB 1.297 32.676 31.823 -0.741 0.000 0.996 191 V HN 0.561 nan 8.190 nan 0.000 0.426 192 P HA 0.280 nan 4.420 nan 0.000 0.275 192 P C -0.799 176.508 177.300 0.012 0.000 1.227 192 P CA -0.231 62.835 63.100 -0.057 0.000 0.781 192 P CB 1.188 32.863 31.700 -0.042 0.000 0.906 193 I N 3.585 124.204 120.570 0.082 0.000 2.312 193 I HA 0.225 4.401 4.170 0.010 0.000 0.291 193 I C 1.182 177.450 176.117 0.251 0.000 1.031 193 I CA 0.116 61.521 61.300 0.174 0.000 1.293 193 I CB 0.170 38.315 38.000 0.242 0.000 1.403 193 I HN 0.405 nan 8.210 nan 0.000 0.484 194 T N 2.894 117.575 114.554 0.213 0.000 2.916 194 T HA 0.471 4.827 4.350 0.010 0.000 0.292 194 T C -0.530 174.248 174.700 0.130 0.000 1.064 194 T CA -0.734 61.514 62.100 0.246 0.000 1.011 194 T CB 2.695 71.715 68.868 0.253 0.000 1.152 194 T HN 0.549 nan 8.240 nan 0.000 0.510 195 H N 1.283 120.283 119.070 -0.117 0.000 2.529 195 H HA 0.382 4.944 4.556 0.010 0.000 0.348 195 H C -1.826 173.207 175.328 -0.492 0.000 1.152 195 H CA -2.365 53.441 56.048 -0.403 0.000 1.202 195 H CB 2.540 31.992 29.762 -0.517 0.000 1.562 195 H HN 0.425 nan 8.280 nan 0.000 0.515 196 P HA -0.068 nan 4.420 nan 0.000 0.219 196 P C 0.118 177.212 177.300 -0.343 0.000 1.150 196 P CA 1.044 63.495 63.100 -1.083 0.000 0.814 196 P CB 0.870 31.871 31.700 -1.165 0.000 0.787 197 D N -0.512 119.878 120.400 -0.018 0.000 2.463 197 D HA 0.155 4.800 4.640 0.010 0.000 0.237 197 D C 0.889 177.256 176.300 0.111 0.000 1.013 197 D CA 0.266 54.315 54.000 0.082 0.000 0.910 197 D CB 0.135 40.995 40.800 0.100 0.000 1.080 197 D HN 0.212 nan 8.370 nan 0.000 0.498 198 I N 1.908 122.584 120.570 0.176 0.000 2.291 198 I HA 0.096 4.272 4.170 0.010 0.000 0.290 198 I C 1.535 177.719 176.117 0.113 0.000 1.050 198 I CA -0.090 61.221 61.300 0.018 0.000 1.245 198 I CB 1.598 39.478 38.000 -0.200 0.000 1.405 198 I HN -0.135 nan 8.210 nan 0.000 0.478 199 E N 4.974 125.227 120.200 0.087 0.000 2.110 199 E HA -0.209 4.147 4.350 0.010 0.000 0.193 199 E C 2.083 178.752 176.600 0.115 0.000 0.988 199 E CA 1.237 57.695 56.400 0.097 0.000 0.804 199 E CB 0.239 29.976 29.700 0.062 0.000 0.745 199 E HN 0.845 nan 8.360 nan 0.000 0.458 200 A N -0.020 122.856 122.820 0.094 0.000 2.172 200 A HA -0.115 4.211 4.320 0.010 0.000 0.216 200 A C 1.697 179.333 177.584 0.086 0.000 1.154 200 A CA 0.353 52.430 52.037 0.067 0.000 0.701 200 A CB -0.711 18.302 19.000 0.022 0.000 0.789 200 A HN 0.401 nan 8.150 nan 0.000 0.465 201 F N 1.548 121.508 119.950 0.016 0.000 2.269 201 F HA -0.216 4.317 4.527 0.009 0.000 0.301 201 F C 2.692 178.527 175.800 0.058 0.000 1.082 201 F CA 1.805 59.828 58.000 0.039 0.000 1.360 201 F CB 0.039 39.087 39.000 0.081 0.000 1.041 201 F HN 0.374 nan 8.300 nan 0.000 0.512 202 S N -1.143 114.695 115.700 0.230 0.000 2.474 202 S HA -0.163 4.312 4.470 0.010 0.000 0.235 202 S C 1.504 176.148 174.600 0.074 0.000 0.997 202 S CA 1.180 59.472 58.200 0.154 0.000 0.949 202 S CB -0.479 62.798 63.200 0.128 0.000 0.766 202 S HN 0.323 nan 8.310 nan 0.000 0.517 203 D N 1.907 122.327 120.400 0.033 0.000 2.264 203 D HA 0.057 4.703 4.640 0.010 0.000 0.208 203 D C 1.649 177.940 176.300 -0.014 0.000 0.966 203 D CA 0.581 54.583 54.000 0.003 0.000 0.864 203 D CB -0.332 40.458 40.800 -0.017 0.000 0.933 203 D HN 0.416 nan 8.370 nan 0.000 0.499 204 L N 0.254 121.448 121.223 -0.049 0.000 2.376 204 L HA -0.022 4.324 4.340 0.010 0.000 0.219 204 L C 0.325 177.224 176.870 0.048 0.000 1.133 204 L CA 0.407 55.218 54.840 -0.048 0.000 0.816 204 L CB -0.398 41.559 42.059 -0.170 0.000 0.933 204 L HN 0.005 nan 8.230 nan 0.000 0.449 205 E N 0.631 120.870 120.200 0.065 0.000 2.360 205 E HA -0.218 4.137 4.350 0.010 0.000 0.238 205 E C -0.403 176.268 176.600 0.118 0.000 1.186 205 E CA 0.042 56.496 56.400 0.091 0.000 0.719 205 E CB -1.621 28.141 29.700 0.103 0.000 1.236 205 E HN 0.442 nan 8.360 nan 0.000 0.386 206 L N 0.792 122.077 121.223 0.103 0.000 2.375 206 L HA 0.507 4.853 4.340 0.010 0.000 0.271 206 L C 0.599 177.418 176.870 -0.085 0.000 1.107 206 L CA -0.044 54.850 54.840 0.090 0.000 0.806 206 L CB 0.951 43.112 42.059 0.169 0.000 1.146 206 L HN 0.138 nan 8.230 nan 0.000 0.447 207 K N 1.530 121.728 120.400 -0.336 0.000 2.555 207 K HA 0.533 4.858 4.320 0.010 0.000 0.279 207 K C -1.962 174.580 176.600 -0.096 0.000 0.986 207 K CA -1.048 55.058 56.287 -0.301 0.000 0.880 207 K CB 2.446 34.661 32.500 -0.475 0.000 1.474 207 K HN 0.568 nan 8.250 nan 0.000 0.433 208 W N 2.005 123.235 121.300 -0.117 0.000 3.137 208 W HA 0.332 4.998 4.660 0.010 0.000 0.324 208 W C -1.271 175.304 176.519 0.094 0.000 1.253 208 W CA -0.827 56.546 57.345 0.046 0.000 1.183 208 W CB 1.662 31.074 29.460 -0.080 0.000 1.424 208 W HN 0.716 nan 8.180 nan 0.000 0.566 209 Y N 0.464 120.652 120.300 -0.186 0.000 2.300 209 Y HA 0.548 5.103 4.550 0.009 0.000 0.328 209 Y C 1.047 177.143 175.900 0.326 0.000 1.270 209 Y CA 0.240 58.321 58.100 -0.032 0.000 1.352 209 Y CB 0.081 38.386 38.460 -0.258 0.000 1.286 209 Y HN 0.434 nan 8.280 nan 0.000 0.536 210 G N 0.721 109.756 108.800 0.391 0.000 2.408 210 G HA2 0.092 4.057 3.960 0.010 0.000 0.215 210 G HA3 0.092 4.057 3.960 0.010 0.000 0.215 210 G C -0.237 174.993 174.900 0.551 0.000 1.156 210 G CA 0.564 45.938 45.100 0.458 0.000 0.793 210 G HN 0.480 nan 8.290 nan 0.000 0.535 211 V N 2.156 122.337 119.914 0.444 0.000 2.409 211 V HA 0.378 4.504 4.120 0.010 0.000 0.291 211 V C -2.398 173.809 176.094 0.187 0.000 1.020 211 V CA -2.098 60.350 62.300 0.247 0.000 0.848 211 V CB 2.151 34.060 31.823 0.143 0.000 0.990 211 V HN 0.071 nan 8.190 nan 0.000 0.430 212 P HA 0.450 nan 4.420 nan 0.000 0.288 212 P C -0.647 176.531 177.300 -0.203 0.000 1.363 212 P CA -0.059 62.934 63.100 -0.179 0.000 0.837 212 P CB 0.708 31.995 31.700 -0.689 0.000 0.981 213 I N 5.018 125.467 120.570 -0.202 0.000 2.442 213 I HA 0.303 4.478 4.170 0.010 0.000 0.279 213 I C 0.794 176.620 176.117 -0.484 0.000 1.081 213 I CA -0.832 60.274 61.300 -0.323 0.000 1.197 213 I CB 0.605 38.439 38.000 -0.277 0.000 1.394 213 I HN 0.123 nan 8.210 nan 0.000 0.488 214 I N 4.776 124.910 120.570 -0.727 0.000 2.664 214 I HA -0.058 4.117 4.170 0.010 0.000 0.284 214 I C 1.225 176.873 176.117 -0.782 0.000 1.154 214 I CA 0.602 61.378 61.300 -0.872 0.000 1.402 214 I CB 0.585 37.919 38.000 -1.109 0.000 1.395 214 I HN 0.667 nan 8.210 nan 0.000 0.545 215 S N 1.954 117.384 115.700 -0.450 0.000 2.629 215 S HA 0.071 4.547 4.470 0.010 0.000 0.236 215 S C 0.545 175.109 174.600 -0.060 0.000 1.010 215 S CA -0.355 57.705 58.200 -0.233 0.000 0.981 215 S CB -0.040 63.058 63.200 -0.169 0.000 0.919 215 S HN 0.772 nan 8.310 nan 0.000 0.514 216 D N 0.570 120.953 120.400 -0.028 0.000 2.479 216 D HA 0.279 4.925 4.640 0.010 0.000 0.218 216 D C 0.208 176.613 176.300 0.176 0.000 1.177 216 D CA -0.299 53.770 54.000 0.114 0.000 0.830 216 D CB -0.155 40.757 40.800 0.186 0.000 1.014 216 D HN 0.340 nan 8.370 nan 0.000 0.503 217 M N 0.512 120.222 119.600 0.183 0.000 2.409 217 M HA 0.262 4.748 4.480 0.010 0.000 0.329 217 M C 0.080 176.587 176.300 0.345 0.000 1.180 217 M CA -0.730 54.754 55.300 0.306 0.000 1.053 217 M CB 2.447 35.279 32.600 0.387 0.000 1.586 217 M HN -0.242 nan 8.290 nan 0.000 0.461 218 K N 2.641 123.248 120.400 0.346 0.000 2.211 218 K HA 0.398 4.724 4.320 0.010 0.000 0.275 218 K C -1.478 175.318 176.600 0.327 0.000 1.024 218 K CA -0.666 55.813 56.287 0.319 0.000 0.887 218 K CB 0.925 33.581 32.500 0.260 0.000 1.084 218 K HN 0.533 nan 8.250 nan 0.000 0.463 219 L N 3.910 125.304 121.223 0.284 0.000 2.265 219 L HA 0.321 4.667 4.340 0.010 0.000 0.288 219 L C -0.808 176.124 176.870 0.103 0.000 1.058 219 L CA 0.285 55.167 54.840 0.070 0.000 0.809 219 L CB 1.179 43.278 42.059 0.066 0.000 1.179 219 L HN 0.730 nan 8.230 nan 0.000 0.429 220 E N 4.090 124.286 120.200 -0.006 0.000 2.129 220 E HA 0.519 4.875 4.350 0.010 0.000 0.268 220 E C -1.711 174.838 176.600 -0.085 0.000 0.900 220 E CA -0.578 55.783 56.400 -0.065 0.000 0.755 220 E CB 1.380 31.004 29.700 -0.127 0.000 1.117 220 E HN 0.547 nan 8.360 nan 0.000 0.410 221 V N 4.085 123.962 119.914 -0.062 0.000 2.380 221 V HA 0.392 4.518 4.120 0.010 0.000 0.286 221 V C 0.616 176.567 176.094 -0.238 0.000 1.015 221 V CA -0.095 62.031 62.300 -0.290 0.000 0.834 221 V CB 1.348 32.932 31.823 -0.399 0.000 1.009 221 V HN 0.978 nan 8.190 nan 0.000 0.428 222 G N 3.783 112.429 108.800 -0.257 0.000 2.366 222 G HA2 0.063 4.029 3.960 0.010 0.000 0.299 222 G HA3 0.063 4.029 3.960 0.010 0.000 0.299 222 G C 1.224 176.260 174.900 0.225 0.000 1.020 222 G CA 0.898 46.055 45.100 0.094 0.000 1.026 222 G HN 2.237 nan 8.290 nan 0.000 0.512 223 G N -1.612 107.268 108.800 0.133 0.000 2.253 223 G HA2 -0.246 3.720 3.960 0.010 0.000 0.251 223 G HA3 -0.246 3.720 3.960 0.010 0.000 0.251 223 G C 0.412 175.432 174.900 0.201 0.000 0.998 223 G CA 0.398 45.612 45.100 0.191 0.000 0.621 223 G HN 1.198 nan 8.290 nan 0.000 0.524 224 I N 2.202 122.807 120.570 0.057 0.000 2.352 224 I HA 0.338 4.514 4.170 0.010 0.000 0.290 224 I C 0.008 176.078 176.117 -0.079 0.000 1.036 224 I CA -0.848 60.392 61.300 -0.101 0.000 1.336 224 I CB 0.594 38.372 38.000 -0.370 0.000 1.407 224 I HN 0.048 nan 8.210 nan 0.000 0.497 225 H N 6.645 125.550 119.070 -0.276 0.000 2.741 225 H HA 0.267 4.829 4.556 0.009 0.000 0.282 225 H C -0.849 174.362 175.328 -0.196 0.000 1.122 225 H CA -0.338 55.614 56.048 -0.159 0.000 1.293 225 H CB -0.100 29.602 29.762 -0.100 0.000 1.415 225 H HN 0.276 nan 8.280 nan 0.000 0.472 226 Y N 3.306 123.673 120.300 0.110 0.000 2.714 226 Y HA 0.028 4.584 4.550 0.011 0.000 0.333 226 Y C 1.665 177.661 175.900 0.159 0.000 1.220 226 Y CA -0.668 57.508 58.100 0.126 0.000 1.513 226 Y CB 0.012 38.536 38.460 0.108 0.000 1.435 226 Y HN 0.681 nan 8.280 nan 0.000 0.489 227 N N 1.299 120.149 118.700 0.250 0.000 2.289 227 N HA -0.103 4.643 4.740 0.010 0.000 0.184 227 N C 0.321 175.969 175.510 0.230 0.000 1.016 227 N CA 0.781 53.962 53.050 0.219 0.000 0.872 227 N CB 0.309 38.891 38.487 0.158 0.000 0.973 227 N HN 0.407 nan 8.380 nan 0.000 0.433 228 A N 0.116 123.093 122.820 0.261 0.000 2.328 228 A HA 0.729 5.055 4.320 0.010 0.000 0.318 228 A C -0.393 177.444 177.584 0.422 0.000 1.347 228 A CA -0.435 51.754 52.037 0.255 0.000 0.842 228 A CB 0.814 19.875 19.000 0.103 0.000 1.148 228 A HN 0.410 nan 8.150 nan 0.000 0.499 229 A N 4.008 127.046 122.820 0.363 0.000 3.277 229 A HA 0.633 4.958 4.320 0.010 0.000 0.281 229 A C -3.159 174.592 177.584 0.279 0.000 1.179 229 A CA -0.957 51.283 52.037 0.339 0.000 0.879 229 A CB 0.241 19.426 19.000 0.307 0.000 1.374 229 A HN 0.465 nan 8.150 nan 0.000 0.590 230 P HA 0.396 nan 4.420 nan 0.000 0.265 230 P C -0.528 176.747 177.300 -0.041 0.000 1.193 230 P CA 0.489 63.533 63.100 -0.094 0.000 0.765 230 P CB 0.031 31.601 31.700 -0.216 0.000 0.823 231 F N 0.607 120.435 119.950 -0.203 0.000 2.620 231 F HA 0.756 5.288 4.527 0.008 0.000 0.320 231 F C -0.650 175.006 175.800 -0.240 0.000 1.069 231 F CA -1.087 56.792 58.000 -0.202 0.000 0.953 231 F CB 1.809 40.572 39.000 -0.395 0.000 1.322 231 F HN 0.298 nan 8.300 nan 0.000 0.479 232 N N -0.026 118.709 118.700 0.059 0.000 2.484 232 N HA 0.657 5.403 4.740 0.010 0.000 0.269 232 N C -1.406 173.984 175.510 -0.200 0.000 1.237 232 N CA -0.428 52.576 53.050 -0.076 0.000 0.838 232 N CB 1.856 40.349 38.487 0.010 0.000 1.593 232 N HN 1.115 nan 8.380 nan 0.000 0.485 233 G N -0.639 108.003 108.800 -0.263 0.000 3.247 233 G HA2 0.699 4.664 3.960 0.010 0.000 0.226 233 G HA3 0.699 4.664 3.960 0.010 0.000 0.226 233 G C -1.604 173.190 174.900 -0.177 0.000 1.220 233 G CA -0.875 43.986 45.100 -0.398 0.000 0.875 233 G HN 0.683 nan 8.290 nan 0.000 0.606 234 W N -1.654 119.612 121.300 -0.058 0.000 2.671 234 W HA 0.798 5.462 4.660 0.006 0.000 0.360 234 W C -1.013 175.484 176.519 -0.037 0.000 1.128 234 W CA -2.030 55.295 57.345 -0.034 0.000 1.184 234 W CB 0.402 29.870 29.460 0.014 0.000 1.415 234 W HN 0.444 nan 8.180 nan 0.000 0.604 235 Y N 1.960 122.423 120.300 0.271 0.000 2.336 235 Y HA 0.219 4.774 4.550 0.010 0.000 0.331 235 Y C 0.797 176.769 175.900 0.121 0.000 1.211 235 Y CA -0.688 57.468 58.100 0.092 0.000 1.346 235 Y CB 1.189 39.606 38.460 -0.072 0.000 1.271 235 Y HN 0.330 nan 8.280 nan 0.000 0.538 236 M N 2.623 122.388 119.600 0.275 0.000 2.180 236 M HA 0.312 4.797 4.480 0.010 0.000 0.350 236 M C 1.103 177.421 176.300 0.030 0.000 1.125 236 M CA -0.055 55.342 55.300 0.160 0.000 1.031 236 M CB 1.199 33.866 32.600 0.112 0.000 1.623 236 M HN 0.897 nan 8.290 nan 0.000 0.451 237 G N 1.802 110.582 108.800 -0.034 0.000 2.597 237 G HA2 -0.342 3.624 3.960 0.010 0.000 0.222 237 G HA3 -0.342 3.624 3.960 0.010 0.000 0.222 237 G C 1.168 175.944 174.900 -0.206 0.000 1.135 237 G CA 1.888 46.892 45.100 -0.160 0.000 0.759 237 G HN 0.887 nan 8.290 nan 0.000 0.595 238 T N -0.864 113.596 114.554 -0.156 0.000 2.881 238 T HA -0.061 4.294 4.350 0.010 0.000 0.270 238 T C 1.948 176.507 174.700 -0.236 0.000 1.068 238 T CA 1.664 63.628 62.100 -0.226 0.000 1.131 238 T CB -0.326 68.366 68.868 -0.294 0.000 0.871 238 T HN 0.547 nan 8.240 nan 0.000 0.479 239 E N 0.775 120.856 120.200 -0.198 0.000 2.153 239 E HA -0.033 4.322 4.350 0.010 0.000 0.194 239 E C 1.972 178.336 176.600 -0.393 0.000 0.988 239 E CA 1.263 57.552 56.400 -0.184 0.000 0.811 239 E CB -0.286 29.438 29.700 0.040 0.000 0.746 239 E HN 0.624 nan 8.360 nan 0.000 0.466 240 I N -0.244 119.974 120.570 -0.586 0.000 2.499 240 I HA -0.007 4.169 4.170 0.010 0.000 0.243 240 I C 2.489 178.296 176.117 -0.518 0.000 1.085 240 I CA 0.818 61.619 61.300 -0.832 0.000 1.422 240 I CB -0.278 37.121 38.000 -1.001 0.000 1.165 240 I HN 0.058 nan 8.210 nan 0.000 0.440 241 G N 0.170 108.761 108.800 -0.348 0.000 2.511 241 G HA2 0.010 3.976 3.960 0.010 0.000 0.217 241 G HA3 0.010 3.976 3.960 0.010 0.000 0.217 241 G C 1.473 176.280 174.900 -0.155 0.000 1.133 241 G CA 0.806 45.789 45.100 -0.196 0.000 0.792 241 G HN 0.458 nan 8.290 nan 0.000 0.539 242 A N -0.965 121.738 122.820 -0.195 0.000 2.382 242 A HA 0.464 4.790 4.320 0.010 0.000 0.228 242 A C 2.208 179.693 177.584 -0.164 0.000 1.217 242 A CA 0.175 52.110 52.037 -0.170 0.000 0.923 242 A CB 0.327 19.204 19.000 -0.205 0.000 0.979 242 A HN 0.136 nan 8.150 nan 0.000 0.515 243 R N -0.520 119.866 120.500 -0.190 0.000 3.007 243 R HA 0.158 4.504 4.340 0.010 0.000 0.162 243 R C 1.102 177.318 176.300 -0.139 0.000 1.083 243 R CA 0.649 56.654 56.100 -0.159 0.000 1.093 243 R CB -1.003 29.197 30.300 -0.166 0.000 1.305 243 R HN 0.333 nan 8.270 nan 0.000 0.511 244 N N 1.666 120.216 118.700 -0.249 0.000 2.094 244 N HA -0.098 4.648 4.740 0.010 0.000 0.191 244 N C 1.792 177.228 175.510 -0.123 0.000 1.023 244 N CA 1.289 54.172 53.050 -0.277 0.000 0.857 244 N CB -0.104 37.830 38.487 -0.922 0.000 1.013 244 N HN 0.173 nan 8.380 nan 0.000 0.426 245 L N -0.880 120.218 121.223 -0.208 0.000 2.554 245 L HA 0.286 4.631 4.340 0.010 0.000 0.225 245 L C 1.818 178.718 176.870 0.049 0.000 1.104 245 L CA 0.133 54.955 54.840 -0.030 0.000 0.866 245 L CB 0.084 42.091 42.059 -0.086 0.000 1.047 245 L HN 0.083 nan 8.230 nan 0.000 0.468 246 A N -1.389 121.427 122.820 -0.008 0.000 1.993 246 A HA 0.070 4.396 4.320 0.010 0.000 0.207 246 A C 0.504 178.091 177.584 0.005 0.000 1.224 246 A CA -0.040 51.998 52.037 0.001 0.000 0.749 246 A CB 0.062 19.037 19.000 -0.042 0.000 0.884 246 A HN 0.153 nan 8.150 nan 0.000 0.467 247 D N 0.988 121.384 120.400 -0.006 0.000 2.472 247 D HA 0.095 4.741 4.640 0.010 0.000 0.237 247 D C 0.844 177.153 176.300 0.016 0.000 1.141 247 D CA 0.266 54.261 54.000 -0.009 0.000 0.875 247 D CB 0.540 41.331 40.800 -0.015 0.000 1.192 247 D HN 0.417 nan 8.370 nan 0.000 0.450 248 E N 1.081 121.283 120.200 0.004 0.000 2.153 248 E HA -0.174 4.182 4.350 0.010 0.000 0.194 248 E C 0.949 177.552 176.600 0.006 0.000 0.988 248 E CA 0.879 57.286 56.400 0.011 0.000 0.811 248 E CB 0.152 29.855 29.700 0.005 0.000 0.746 248 E HN 0.317 nan 8.360 nan 0.000 0.466 249 K N 0.018 120.418 120.400 0.000 0.000 2.417 249 K HA 0.082 4.408 4.320 0.010 0.000 0.196 249 K C 0.904 177.503 176.600 -0.002 0.000 1.023 249 K CA -0.067 56.216 56.287 -0.006 0.000 1.122 249 K CB 0.458 32.953 32.500 -0.009 0.000 0.850 249 K HN -0.082 nan 8.250 nan 0.000 0.521 250 R N -0.898 119.614 120.500 0.021 0.000 2.618 250 R HA 0.175 4.521 4.340 0.010 0.000 0.108 250 R C 1.316 177.628 176.300 0.020 0.000 1.220 250 R CA -0.155 55.981 56.100 0.060 0.000 1.020 250 R CB -0.983 29.409 30.300 0.153 0.000 0.950 250 R HN -0.024 nan 8.270 nan 0.000 0.397 251 Y N 1.489 121.838 120.300 0.081 0.000 2.509 251 Y HA -0.059 4.497 4.550 0.010 0.000 0.293 251 Y C 0.224 176.157 175.900 0.054 0.000 1.133 251 Y CA 1.026 59.177 58.100 0.084 0.000 1.283 251 Y CB -0.147 38.402 38.460 0.149 0.000 1.001 251 Y HN 0.482 nan 8.280 nan 0.000 0.555 252 D N 0.459 120.954 120.400 0.158 0.000 2.697 252 D HA -0.193 4.453 4.640 0.010 0.000 0.235 252 D C 0.436 176.804 176.300 0.114 0.000 1.167 252 D CA 0.411 54.472 54.000 0.101 0.000 0.656 252 D CB -0.548 40.289 40.800 0.061 0.000 1.025 252 D HN 0.158 nan 8.370 nan 0.000 0.419 253 K N 0.154 120.631 120.400 0.128 0.000 2.404 253 K HA 0.150 4.475 4.320 0.010 0.000 0.194 253 K C 2.027 178.688 176.600 0.103 0.000 1.023 253 K CA -0.188 56.166 56.287 0.111 0.000 1.094 253 K CB 0.110 32.680 32.500 0.117 0.000 0.841 253 K HN 0.445 nan 8.250 nan 0.000 0.523 254 L N 0.700 121.999 121.223 0.127 0.000 2.079 254 L HA -0.179 4.167 4.340 0.010 0.000 0.210 254 L C 2.573 179.628 176.870 0.308 0.000 1.081 254 L CA 1.422 56.374 54.840 0.186 0.000 0.752 254 L CB -0.428 41.713 42.059 0.137 0.000 0.896 254 L HN 0.192 nan 8.230 nan 0.000 0.433 255 K N 0.647 121.217 120.400 0.284 0.000 2.097 255 K HA -0.163 4.162 4.320 0.010 0.000 0.205 255 K C 2.127 178.734 176.600 0.011 0.000 1.050 255 K CA 1.194 57.570 56.287 0.148 0.000 0.938 255 K CB 0.138 32.677 32.500 0.066 0.000 0.718 255 K HN 0.208 nan 8.250 nan 0.000 0.442 256 K N 0.137 120.547 120.400 0.017 0.000 2.097 256 K HA -0.063 4.262 4.320 0.010 0.000 0.205 256 K C 1.951 178.499 176.600 -0.085 0.000 1.050 256 K CA 0.993 57.256 56.287 -0.040 0.000 0.938 256 K CB 0.118 32.602 32.500 -0.028 0.000 0.718 256 K HN -0.024 nan 8.250 nan 0.000 0.442 257 V N 1.288 121.171 119.914 -0.050 0.000 2.358 257 V HA -0.223 3.902 4.120 0.010 0.000 0.246 257 V C 2.299 178.383 176.094 -0.016 0.000 1.047 257 V CA 1.984 64.225 62.300 -0.097 0.000 1.035 257 V CB -0.548 31.299 31.823 0.040 0.000 0.658 257 V HN 0.333 nan 8.190 nan 0.000 0.452 258 A N -0.820 122.038 122.820 0.064 0.000 1.933 258 A HA -0.234 4.092 4.320 0.010 0.000 0.218 258 A C 2.545 180.106 177.584 -0.038 0.000 1.175 258 A CA 2.216 54.294 52.037 0.068 0.000 0.628 258 A CB -0.674 18.399 19.000 0.122 0.000 0.814 258 A HN 0.476 nan 8.150 nan 0.000 0.444 259 S N -0.444 115.206 115.700 -0.083 0.000 2.368 259 S HA -0.125 4.351 4.470 0.010 0.000 0.224 259 S C 1.989 176.538 174.600 -0.085 0.000 1.029 259 S CA 1.796 59.936 58.200 -0.101 0.000 0.988 259 S CB -0.637 62.498 63.200 -0.109 0.000 0.838 259 S HN 0.919 nan 8.310 nan 0.000 0.462 260 V N 1.436 121.286 119.914 -0.107 0.000 2.809 260 V HA 0.100 4.225 4.120 0.010 0.000 0.256 260 V C 1.950 178.010 176.094 -0.056 0.000 1.080 260 V CA 1.454 63.690 62.300 -0.107 0.000 1.102 260 V CB -1.158 30.544 31.823 -0.202 0.000 0.705 260 V HN 0.721 nan 8.190 nan 0.000 0.475 261 I N -1.404 119.149 120.570 -0.030 0.000 3.684 261 I HA 0.572 4.748 4.170 0.010 0.000 0.304 261 I C 1.481 177.594 176.117 -0.007 0.000 1.278 261 I CA 0.658 61.959 61.300 0.001 0.000 1.272 261 I CB -0.441 37.586 38.000 0.045 0.000 1.029 261 I HN 0.408 nan 8.210 nan 0.000 0.458 262 G N 2.913 111.701 108.800 -0.020 0.000 2.137 262 G HA2 -0.256 3.710 3.960 0.010 0.000 0.237 262 G HA3 -0.256 3.710 3.960 0.010 0.000 0.237 262 G C 0.094 174.983 174.900 -0.018 0.000 1.002 262 G CA 0.436 45.523 45.100 -0.022 0.000 0.702 262 G HN 0.767 nan 8.290 nan 0.000 0.515 263 I N -2.220 118.341 120.570 -0.016 0.000 2.648 263 I HA 0.854 5.030 4.170 0.010 0.000 0.304 263 I C 0.418 176.486 176.117 -0.081 0.000 1.009 263 I CA -0.997 60.298 61.300 -0.008 0.000 1.114 263 I CB 2.048 40.082 38.000 0.057 0.000 1.293 263 I HN 0.079 nan 8.210 nan 0.000 0.449 264 S N 1.523 117.165 115.700 -0.097 0.000 2.580 264 S HA 0.253 4.729 4.470 0.010 0.000 0.274 264 S C 0.925 175.259 174.600 -0.444 0.000 1.329 264 S CA 0.106 58.174 58.200 -0.220 0.000 1.036 264 S CB 0.592 63.697 63.200 -0.160 0.000 0.919 264 S HN 0.874 nan 8.310 nan 0.000 0.515 265 T N 1.593 115.722 114.554 -0.709 0.000 3.176 265 T HA 0.247 4.603 4.350 0.010 0.000 0.263 265 T C 0.957 175.132 174.700 -0.875 0.000 1.021 265 T CA -0.384 60.864 62.100 -1.421 0.000 0.905 265 T CB -0.255 67.717 68.868 -1.494 0.000 1.057 265 T HN 0.483 nan 8.240 nan 0.000 0.558 266 N N 1.349 119.677 118.700 -0.620 0.000 2.106 266 N HA 0.033 4.778 4.740 0.010 0.000 0.188 266 N C -0.566 174.547 175.510 -0.663 0.000 1.029 266 N CA 1.126 53.744 53.050 -0.719 0.000 0.848 266 N CB -0.191 37.641 38.487 -1.091 0.000 1.007 266 N HN 0.536 nan 8.380 nan 0.000 0.423 267 Y N 0.261 120.625 120.300 0.106 0.000 2.393 267 Y HA 0.404 4.960 4.550 0.010 0.000 0.341 267 Y C 1.039 177.129 175.900 0.317 0.000 0.988 267 Y CA -1.221 56.989 58.100 0.183 0.000 1.078 267 Y CB 0.968 39.495 38.460 0.111 0.000 1.203 267 Y HN -0.173 nan 8.280 nan 0.000 0.453 268 N N 0.440 119.368 118.700 0.380 0.000 2.166 268 N HA -0.146 4.600 4.740 0.010 0.000 0.186 268 N C 1.727 177.331 175.510 0.157 0.000 1.019 268 N CA 1.972 55.149 53.050 0.212 0.000 0.856 268 N CB -0.348 38.214 38.487 0.126 0.000 0.993 268 N HN 0.857 nan 8.380 nan 0.000 0.426 269 T N -1.557 113.108 114.554 0.185 0.000 2.977 269 T HA -0.055 4.300 4.350 0.010 0.000 0.271 269 T C 1.098 175.879 174.700 0.135 0.000 1.105 269 T CA 0.927 63.099 62.100 0.121 0.000 1.116 269 T CB -0.044 68.870 68.868 0.076 0.000 0.878 269 T HN -0.023 nan 8.240 nan 0.000 0.509 270 D N 1.265 121.799 120.400 0.223 0.000 2.347 270 D HA 0.149 4.794 4.640 0.010 0.000 0.213 270 D C 1.092 177.497 176.300 0.176 0.000 0.985 270 D CA 0.074 54.204 54.000 0.217 0.000 0.879 270 D CB -0.244 40.734 40.800 0.298 0.000 0.919 270 D HN 0.442 nan 8.370 nan 0.000 0.526 271 L N 0.841 122.137 121.223 0.121 0.000 3.660 271 L HA -0.199 4.147 4.340 0.010 0.000 0.440 271 L C 1.583 178.466 176.870 0.021 0.000 1.262 271 L CA -0.203 54.638 54.840 0.002 0.000 0.837 271 L CB -1.767 40.295 42.059 0.005 0.000 1.689 271 L HN 0.405 nan 8.230 nan 0.000 0.890 272 W N -0.140 121.178 121.300 0.030 0.000 2.374 272 W HA -0.132 4.534 4.660 0.009 0.000 0.288 272 W C 1.680 178.210 176.519 0.017 0.000 1.218 272 W CA 1.216 58.573 57.345 0.021 0.000 1.245 272 W CB -0.618 28.848 29.460 0.009 0.000 1.126 272 W HN 0.305 nan 8.180 nan 0.000 0.545 273 K N 1.028 121.035 120.400 -0.655 0.000 2.097 273 K HA -0.152 4.174 4.320 0.010 0.000 0.205 273 K C 1.504 177.979 176.600 -0.209 0.000 1.050 273 K CA 2.281 58.221 56.287 -0.578 0.000 0.938 273 K CB -0.285 31.736 32.500 -0.798 0.000 0.718 273 K HN 0.058 nan 8.250 nan 0.000 0.442 274 D N 0.397 120.698 120.400 -0.165 0.000 2.117 274 D HA -0.167 4.479 4.640 0.010 0.000 0.198 274 D C 1.946 178.245 176.300 -0.003 0.000 0.982 274 D CA 0.962 54.918 54.000 -0.073 0.000 0.828 274 D CB 0.050 40.815 40.800 -0.058 0.000 0.967 274 D HN 0.169 nan 8.370 nan 0.000 0.464 275 Q N 0.008 119.831 119.800 0.039 0.000 2.123 275 Q HA -0.064 4.281 4.340 0.010 0.000 0.199 275 Q C 2.048 178.112 176.000 0.107 0.000 0.966 275 Q CA 1.176 57.028 55.803 0.082 0.000 0.845 275 Q CB -0.038 28.765 28.738 0.109 0.000 0.907 275 Q HN 0.284 nan 8.270 nan 0.000 0.439 276 A N 0.507 123.405 122.820 0.129 0.000 1.898 276 A HA -0.149 4.176 4.320 0.010 0.000 0.216 276 A C 1.989 179.649 177.584 0.127 0.000 1.181 276 A CA 0.987 53.121 52.037 0.161 0.000 0.620 276 A CB -0.654 18.471 19.000 0.208 0.000 0.819 276 A HN 0.427 nan 8.150 nan 0.000 0.442 277 L N -0.538 120.720 121.223 0.059 0.000 2.046 277 L HA -0.174 4.171 4.340 0.010 0.000 0.208 277 L C 2.550 179.444 176.870 0.041 0.000 1.077 277 L CA 1.113 55.967 54.840 0.024 0.000 0.747 277 L CB -0.449 41.589 42.059 -0.035 0.000 0.896 277 L HN 0.260 nan 8.230 nan 0.000 0.432 278 V N -0.551 119.396 119.914 0.056 0.000 2.295 278 V HA -0.234 3.892 4.120 0.010 0.000 0.246 278 V C 2.496 178.645 176.094 0.091 0.000 1.049 278 V CA 1.635 63.977 62.300 0.070 0.000 1.024 278 V CB -0.467 31.399 31.823 0.072 0.000 0.648 278 V HN 0.433 nan 8.190 nan 0.000 0.447 279 E N -0.127 120.152 120.200 0.131 0.000 2.106 279 E HA -0.171 4.185 4.350 0.010 0.000 0.192 279 E C 2.091 178.772 176.600 0.136 0.000 0.984 279 E CA 0.927 57.435 56.400 0.181 0.000 0.806 279 E CB -0.429 29.391 29.700 0.200 0.000 0.750 279 E HN 0.463 nan 8.360 nan 0.000 0.458 280 L N 1.843 123.187 121.223 0.203 0.000 2.093 280 L HA -0.065 4.280 4.340 0.010 0.000 0.208 280 L C 1.607 178.511 176.870 0.057 0.000 1.085 280 L CA 1.578 56.557 54.840 0.232 0.000 0.755 280 L CB -0.470 41.746 42.059 0.262 0.000 0.904 280 L HN -0.002 nan 8.230 nan 0.000 0.435 281 N N -0.386 118.330 118.700 0.027 0.000 2.270 281 N HA -0.148 4.598 4.740 0.010 0.000 0.181 281 N C 1.714 177.215 175.510 -0.014 0.000 1.016 281 N CA 1.020 54.063 53.050 -0.013 0.000 0.870 281 N CB 0.032 38.513 38.487 -0.011 0.000 0.979 281 N HN 0.444 nan 8.380 nan 0.000 0.431 282 K N 0.978 121.364 120.400 -0.023 0.000 2.097 282 K HA 0.027 4.353 4.320 0.010 0.000 0.205 282 K C 2.102 178.614 176.600 -0.147 0.000 1.050 282 K CA 0.993 57.232 56.287 -0.080 0.000 0.938 282 K CB -0.015 32.412 32.500 -0.121 0.000 0.718 282 K HN 0.076 nan 8.250 nan 0.000 0.442 283 A N 0.829 123.526 122.820 -0.204 0.000 1.898 283 A HA -0.112 4.214 4.320 0.010 0.000 0.216 283 A C 2.313 179.890 177.584 -0.011 0.000 1.181 283 A CA 1.302 53.199 52.037 -0.234 0.000 0.620 283 A CB -0.572 18.100 19.000 -0.548 0.000 0.819 283 A HN 0.064 nan 8.150 nan 0.000 0.442 284 V N 0.037 119.950 119.914 -0.002 0.000 2.358 284 V HA -0.240 3.885 4.120 0.010 0.000 0.246 284 V C 2.564 178.696 176.094 0.062 0.000 1.047 284 V CA 1.931 64.255 62.300 0.040 0.000 1.035 284 V CB -0.727 31.039 31.823 -0.095 0.000 0.658 284 V HN 0.563 nan 8.190 nan 0.000 0.452 285 L N -1.306 119.925 121.223 0.013 0.000 2.046 285 L HA -0.205 4.141 4.340 0.010 0.000 0.208 285 L C 2.482 179.406 176.870 0.090 0.000 1.077 285 L CA 1.993 56.851 54.840 0.029 0.000 0.747 285 L CB -0.711 41.361 42.059 0.022 0.000 0.896 285 L HN 0.429 nan 8.230 nan 0.000 0.432 286 Y N 0.569 120.843 120.300 -0.045 0.000 2.114 286 Y HA -0.268 4.289 4.550 0.011 0.000 0.284 286 Y C 2.760 178.655 175.900 -0.007 0.000 1.143 286 Y CA 1.782 59.847 58.100 -0.058 0.000 1.135 286 Y CB -0.348 38.024 38.460 -0.147 0.000 0.980 286 Y HN 0.059 nan 8.280 nan 0.000 0.499 287 S N -0.346 115.327 115.700 -0.045 0.000 2.370 287 S HA -0.219 4.257 4.470 0.010 0.000 0.226 287 S C 1.751 176.292 174.600 -0.098 0.000 1.033 287 S CA 1.640 59.769 58.200 -0.118 0.000 1.011 287 S CB -0.785 62.449 63.200 0.055 0.000 0.852 287 S HN 0.554 nan 8.310 nan 0.000 0.457 288 Y N 1.769 122.004 120.300 -0.109 0.000 2.200 288 Y HA -0.081 4.475 4.550 0.009 0.000 0.290 288 Y C 2.459 178.294 175.900 -0.108 0.000 1.137 288 Y CA 1.344 59.400 58.100 -0.074 0.000 1.163 288 Y CB -0.414 38.031 38.460 -0.026 0.000 0.988 288 Y HN 0.103 nan 8.280 nan 0.000 0.518 289 K N 1.055 121.468 120.400 0.021 0.000 2.057 289 K HA -0.189 4.137 4.320 0.010 0.000 0.207 289 K C 2.094 178.608 176.600 -0.143 0.000 1.049 289 K CA 1.664 57.916 56.287 -0.060 0.000 0.931 289 K CB -0.256 32.212 32.500 -0.054 0.000 0.714 289 K HN 0.105 nan 8.250 nan 0.000 0.440 290 K N 0.267 120.506 120.400 -0.267 0.000 2.097 290 K HA -0.178 4.148 4.320 0.010 0.000 0.206 290 K C 2.014 178.499 176.600 -0.192 0.000 1.049 290 K CA 1.659 57.766 56.287 -0.300 0.000 0.933 290 K CB -0.014 32.178 32.500 -0.514 0.000 0.717 290 K HN 0.337 nan 8.250 nan 0.000 0.442 291 Q N -0.686 119.006 119.800 -0.180 0.000 2.444 291 Q HA 0.012 4.358 4.340 0.010 0.000 0.206 291 Q C 0.309 176.243 176.000 -0.111 0.000 0.948 291 Q CA 0.609 56.324 55.803 -0.148 0.000 0.946 291 Q CB 0.288 28.914 28.738 -0.186 0.000 1.027 291 Q HN 0.589 nan 8.270 nan 0.000 0.513 292 G N 0.269 109.012 108.800 -0.095 0.000 2.147 292 G HA2 -0.221 3.745 3.960 0.010 0.000 0.244 292 G HA3 -0.221 3.745 3.960 0.010 0.000 0.244 292 G C -0.237 174.631 174.900 -0.052 0.000 1.005 292 G CA 0.297 45.354 45.100 -0.072 0.000 0.713 292 G HN 0.224 nan 8.290 nan 0.000 0.515 293 V N 1.227 121.124 119.914 -0.029 0.000 2.370 293 V HA 0.527 4.653 4.120 0.010 0.000 0.279 293 V C 1.024 177.181 176.094 0.105 0.000 1.029 293 V CA -0.261 62.063 62.300 0.040 0.000 0.870 293 V CB 1.588 33.423 31.823 0.021 0.000 0.984 293 V HN 0.420 nan 8.190 nan 0.000 0.451 294 S N 5.665 121.383 115.700 0.029 0.000 2.546 294 S HA 0.438 4.914 4.470 0.010 0.000 0.290 294 S C -0.216 174.394 174.600 0.018 0.000 1.290 294 S CA 0.286 58.418 58.200 -0.113 0.000 1.069 294 S CB 0.089 63.107 63.200 -0.305 0.000 0.846 294 S HN 0.650 nan 8.310 nan 0.000 0.495 295 I N 2.385 122.900 120.570 -0.092 0.000 2.984 295 I HA 0.599 4.775 4.170 0.010 0.000 0.303 295 I C -1.565 174.548 176.117 -0.007 0.000 1.381 295 I CA -0.700 60.616 61.300 0.027 0.000 0.988 295 I CB 1.834 39.815 38.000 -0.032 0.000 1.307 295 I HN 0.463 nan 8.210 nan 0.000 0.460 296 V N 5.621 125.624 119.914 0.148 0.000 2.841 296 V HA 0.484 4.610 4.120 0.010 0.000 0.310 296 V C -1.185 174.992 176.094 0.137 0.000 1.090 296 V CA -0.433 61.967 62.300 0.166 0.000 0.930 296 V CB 2.123 34.164 31.823 0.363 0.000 1.014 296 V HN 0.829 nan 8.190 nan 0.000 0.425 297 D N 4.947 125.410 120.400 0.104 0.000 2.354 297 D HA 0.128 4.773 4.640 0.010 0.000 0.247 297 D C 0.876 177.221 176.300 0.074 0.000 1.138 297 D CA -0.135 53.916 54.000 0.085 0.000 0.958 297 D CB 0.807 41.630 40.800 0.038 0.000 1.144 297 D HN 0.817 nan 8.370 nan 0.000 0.458 298 H N 0.398 119.415 119.070 -0.088 0.000 2.457 298 H HA -0.100 4.461 4.556 0.009 0.000 0.294 298 H C 1.049 176.292 175.328 -0.142 0.000 1.064 298 H CA 1.279 57.236 56.048 -0.153 0.000 1.330 298 H CB -0.818 28.791 29.762 -0.255 0.000 1.395 298 H HN 0.582 nan 8.280 nan 0.000 0.541 299 H N 0.652 119.578 119.070 -0.241 0.000 2.363 299 H HA -0.008 4.553 4.556 0.009 0.000 0.301 299 H C 2.062 177.411 175.328 0.035 0.000 1.074 299 H CA 1.929 57.917 56.048 -0.100 0.000 1.354 299 H CB 0.178 29.838 29.762 -0.171 0.000 1.397 299 H HN 0.294 nan 8.280 nan 0.000 0.516 300 T N 0.333 114.977 114.554 0.151 0.000 2.821 300 T HA -0.100 4.256 4.350 0.010 0.000 0.267 300 T C 2.335 177.165 174.700 0.216 0.000 1.046 300 T CA 0.976 63.177 62.100 0.167 0.000 1.139 300 T CB -0.367 68.588 68.868 0.146 0.000 0.871 300 T HN 0.468 nan 8.240 nan 0.000 0.454 301 A N 1.419 124.369 122.820 0.216 0.000 1.933 301 A HA 0.201 4.526 4.320 0.010 0.000 0.218 301 A C 2.598 180.346 177.584 0.273 0.000 1.175 301 A CA 1.696 53.888 52.037 0.258 0.000 0.628 301 A CB -0.955 18.172 19.000 0.210 0.000 0.814 301 A HN 0.500 nan 8.150 nan 0.000 0.444 302 A N -1.106 121.867 122.820 0.255 0.000 1.929 302 A HA -0.020 4.306 4.320 0.010 0.000 0.216 302 A C 2.430 180.274 177.584 0.434 0.000 1.176 302 A CA 1.893 54.154 52.037 0.372 0.000 0.628 302 A CB -0.771 18.418 19.000 0.316 0.000 0.816 302 A HN 0.509 nan 8.150 nan 0.000 0.444 303 S N -0.756 115.113 115.700 0.282 0.000 2.383 303 S HA -0.193 4.282 4.470 0.010 0.000 0.227 303 S C 2.124 176.819 174.600 0.158 0.000 1.026 303 S CA 1.624 59.931 58.200 0.178 0.000 0.981 303 S CB -0.303 62.984 63.200 0.145 0.000 0.818 303 S HN 0.679 nan 8.310 nan 0.000 0.472 304 Q N -0.817 119.110 119.800 0.213 0.000 2.119 304 Q HA -0.033 4.312 4.340 0.010 0.000 0.201 304 Q C 1.756 177.860 176.000 0.173 0.000 0.972 304 Q CA 1.459 57.362 55.803 0.167 0.000 0.847 304 Q CB -0.251 28.627 28.738 0.232 0.000 0.903 304 Q HN 0.648 nan 8.270 nan 0.000 0.433 305 F N 1.592 121.624 119.950 0.136 0.000 2.234 305 F HA -0.109 4.423 4.527 0.009 0.000 0.299 305 F C 2.057 178.021 175.800 0.273 0.000 1.087 305 F CA 1.173 59.296 58.000 0.205 0.000 1.340 305 F CB 0.081 39.215 39.000 0.224 0.000 1.031 305 F HN -0.153 nan 8.300 nan 0.000 0.500 306 K N 0.251 120.708 120.400 0.094 0.000 2.097 306 K HA -0.201 4.125 4.320 0.010 0.000 0.205 306 K C 2.366 178.880 176.600 -0.143 0.000 1.050 306 K CA 1.133 57.300 56.287 -0.199 0.000 0.938 306 K CB -0.182 32.015 32.500 -0.505 0.000 0.718 306 K HN 0.204 nan 8.250 nan 0.000 0.442 307 R N -0.387 120.076 120.500 -0.062 0.000 2.148 307 R HA -0.110 4.235 4.340 0.010 0.000 0.227 307 R C 2.070 178.344 176.300 -0.044 0.000 1.103 307 R CA 0.939 57.010 56.100 -0.048 0.000 0.983 307 R CB -0.236 30.055 30.300 -0.014 0.000 0.874 307 R HN 0.164 nan 8.270 nan 0.000 0.451 308 F N 1.468 121.291 119.950 -0.212 0.000 2.163 308 F HA -0.041 4.491 4.527 0.010 0.000 0.297 308 F C 1.561 177.205 175.800 -0.259 0.000 1.094 308 F CA 1.529 59.389 58.000 -0.234 0.000 1.290 308 F CB -0.076 38.756 39.000 -0.280 0.000 1.017 308 F HN 0.026 nan 8.300 nan 0.000 0.483 309 E N 0.132 120.070 120.200 -0.437 0.000 2.085 309 E HA -0.235 4.121 4.350 0.010 0.000 0.194 309 E C 2.032 178.447 176.600 -0.308 0.000 0.994 309 E CA 1.725 57.876 56.400 -0.416 0.000 0.801 309 E CB -0.290 29.274 29.700 -0.225 0.000 0.743 309 E HN 0.597 nan 8.360 nan 0.000 0.453 310 E N 0.824 120.891 120.200 -0.221 0.000 2.072 310 E HA -0.188 4.168 4.350 0.010 0.000 0.191 310 E C 2.148 178.651 176.600 -0.161 0.000 0.985 310 E CA 0.818 57.125 56.400 -0.155 0.000 0.801 310 E CB -0.015 29.620 29.700 -0.108 0.000 0.750 310 E HN 0.247 nan 8.360 nan 0.000 0.452 311 Q N 0.239 119.931 119.800 -0.180 0.000 2.224 311 Q HA -0.138 4.208 4.340 0.010 0.000 0.203 311 Q C 1.894 177.776 176.000 -0.197 0.000 0.970 311 Q CA 0.768 56.487 55.803 -0.139 0.000 0.865 311 Q CB 0.232 28.933 28.738 -0.061 0.000 0.922 311 Q HN 0.157 nan 8.270 nan 0.000 0.445 312 E N 0.431 120.409 120.200 -0.370 0.000 2.107 312 E HA -0.172 4.184 4.350 0.010 0.000 0.191 312 E C 1.698 178.155 176.600 -0.239 0.000 0.982 312 E CA 0.860 57.026 56.400 -0.390 0.000 0.809 312 E CB 0.108 29.426 29.700 -0.636 0.000 0.756 312 E HN 0.269 nan 8.360 nan 0.000 0.459 313 E N 1.385 121.461 120.200 -0.206 0.000 2.152 313 E HA -0.140 4.216 4.350 0.010 0.000 0.192 313 E C 1.839 178.378 176.600 -0.101 0.000 0.983 313 E CA 0.994 57.312 56.400 -0.137 0.000 0.818 313 E CB 0.014 29.642 29.700 -0.121 0.000 0.758 313 E HN 0.230 nan 8.360 nan 0.000 0.467 314 E N -1.034 119.107 120.200 -0.099 0.000 2.285 314 E HA -0.033 4.322 4.350 0.010 0.000 0.194 314 E C 1.391 177.959 176.600 -0.053 0.000 0.997 314 E CA 0.711 57.072 56.400 -0.066 0.000 0.845 314 E CB -0.013 29.653 29.700 -0.057 0.000 0.782 314 E HN 0.325 nan 8.360 nan 0.000 0.491 315 A N -0.325 122.455 122.820 -0.066 0.000 2.195 315 A HA 0.268 4.594 4.320 0.010 0.000 0.210 315 A C 1.657 179.210 177.584 -0.053 0.000 1.165 315 A CA 0.876 52.886 52.037 -0.044 0.000 0.806 315 A CB 0.034 19.012 19.000 -0.037 0.000 0.847 315 A HN 0.378 nan 8.150 nan 0.000 0.482 316 G N -0.819 107.939 108.800 -0.070 0.000 2.157 316 G HA2 -0.229 3.736 3.960 0.010 0.000 0.239 316 G HA3 -0.229 3.736 3.960 0.010 0.000 0.239 316 G C 0.248 175.103 174.900 -0.075 0.000 0.982 316 G CA 0.191 45.253 45.100 -0.063 0.000 0.650 316 G HN 0.595 nan 8.290 nan 0.000 0.527 317 R N 0.003 120.440 120.500 -0.106 0.000 2.457 317 R HA 0.551 4.897 4.340 0.010 0.000 0.284 317 R C -0.041 176.184 176.300 -0.124 0.000 1.024 317 R CA -0.726 55.303 56.100 -0.119 0.000 1.025 317 R CB 0.738 30.941 30.300 -0.161 0.000 1.063 317 R HN 0.039 nan 8.270 nan 0.000 0.493 318 K N 1.544 121.888 120.400 -0.094 0.000 2.270 318 K HA 0.143 4.468 4.320 0.010 0.000 0.276 318 K C -0.530 176.022 176.600 -0.080 0.000 1.023 318 K CA -0.346 55.898 56.287 -0.073 0.000 0.955 318 K CB 0.444 32.919 32.500 -0.041 0.000 0.975 318 K HN 0.245 nan 8.250 nan 0.000 0.471 319 L N 2.566 123.754 121.223 -0.058 0.000 2.292 319 L HA 0.424 4.770 4.340 0.010 0.000 0.284 319 L C -0.530 176.392 176.870 0.086 0.000 1.065 319 L CA 0.280 55.109 54.840 -0.017 0.000 0.806 319 L CB 1.052 43.101 42.059 -0.017 0.000 1.175 319 L HN 0.812 nan 8.230 nan 0.000 0.431 320 T N 1.600 116.226 114.554 0.120 0.000 2.863 320 T HA 0.953 5.309 4.350 0.010 0.000 0.285 320 T C -0.198 174.620 174.700 0.196 0.000 1.009 320 T CA -0.341 61.843 62.100 0.139 0.000 0.989 320 T CB 1.685 70.592 68.868 0.065 0.000 1.004 320 T HN 0.969 nan 8.240 nan 0.000 0.455 321 G N 0.585 109.506 108.800 0.201 0.000 2.673 321 G HA2 0.498 4.464 3.960 0.010 0.000 0.292 321 G HA3 0.498 4.464 3.960 0.010 0.000 0.292 321 G C -2.107 172.852 174.900 0.099 0.000 1.450 321 G CA -0.741 44.421 45.100 0.103 0.000 0.837 321 G HN 0.711 nan 8.290 nan 0.000 0.505 322 D N 0.278 120.683 120.400 0.008 0.000 2.464 322 D HA 0.159 4.804 4.640 0.010 0.000 0.243 322 D C 0.739 177.130 176.300 0.152 0.000 1.104 322 D CA -0.902 53.157 54.000 0.098 0.000 0.883 322 D CB 0.838 41.645 40.800 0.012 0.000 1.050 322 D HN 0.406 nan 8.370 nan 0.000 0.524 323 W N 3.148 124.480 121.300 0.055 0.000 2.305 323 W HA -0.305 4.361 4.660 0.010 0.000 0.308 323 W C 2.173 178.733 176.519 0.069 0.000 1.226 323 W CA 2.694 60.085 57.345 0.077 0.000 1.253 323 W CB -0.116 29.448 29.460 0.172 0.000 1.146 323 W HN 0.478 nan 8.180 nan 0.000 0.507 324 T N -3.457 111.387 114.554 0.484 0.000 2.849 324 T HA -0.270 4.086 4.350 0.010 0.000 0.270 324 T C 1.306 176.095 174.700 0.148 0.000 1.066 324 T CA 1.553 63.865 62.100 0.354 0.000 1.130 324 T CB -0.773 68.336 68.868 0.401 0.000 0.864 324 T HN 0.335 nan 8.240 nan 0.000 0.481 325 W N 0.170 121.433 121.300 -0.061 0.000 2.842 325 W HA 0.543 5.208 4.660 0.009 0.000 0.267 325 W C 1.974 178.363 176.519 -0.218 0.000 1.219 325 W CA -0.685 56.595 57.345 -0.109 0.000 1.458 325 W CB 0.014 29.435 29.460 -0.065 0.000 1.006 325 W HN 0.155 nan 8.180 nan 0.000 0.603 326 L N 0.742 121.905 121.223 -0.101 0.000 2.156 326 L HA 0.009 4.354 4.340 0.010 0.000 0.208 326 L C 1.120 177.769 176.870 -0.368 0.000 1.095 326 L CA 0.419 55.054 54.840 -0.342 0.000 0.770 326 L CB -0.795 40.928 42.059 -0.559 0.000 0.914 326 L HN -0.132 nan 8.230 nan 0.000 0.439 327 I N -0.850 119.456 120.570 -0.440 0.000 2.556 327 I HA 0.203 4.379 4.170 0.010 0.000 0.284 327 I C -2.093 173.849 176.117 -0.292 0.000 1.114 327 I CA -1.851 59.185 61.300 -0.439 0.000 1.418 327 I CB -0.129 37.449 38.000 -0.704 0.000 1.394 327 I HN -0.173 nan 8.210 nan 0.000 0.552 328 P HA 0.178 nan 4.420 nan 0.000 0.275 328 P C -2.119 175.029 177.300 -0.253 0.000 1.228 328 P CA -1.490 61.472 63.100 -0.230 0.000 0.786 328 P CB 0.247 31.824 31.700 -0.204 0.000 0.927 329 P HA -0.005 nan 4.420 nan 0.000 0.230 329 P C 0.412 177.575 177.300 -0.228 0.000 1.158 329 P CA 1.068 64.028 63.100 -0.235 0.000 0.769 329 P CB 0.047 31.609 31.700 -0.230 0.000 0.807 330 I N -6.107 114.279 120.570 -0.307 0.000 2.582 330 I HA 0.452 4.628 4.170 0.010 0.000 0.292 330 I C -0.157 175.843 176.117 -0.195 0.000 1.066 330 I CA -1.152 59.998 61.300 -0.250 0.000 1.053 330 I CB 2.082 39.929 38.000 -0.255 0.000 1.241 330 I HN -0.386 nan 8.210 nan 0.000 0.421 331 S N 3.764 119.420 115.700 -0.073 0.000 3.614 331 S HA -0.098 4.378 4.470 0.010 0.000 0.360 331 S C -1.045 173.531 174.600 -0.041 0.000 1.023 331 S CA 0.788 58.989 58.200 0.002 0.000 1.114 331 S CB -1.460 61.852 63.200 0.188 0.000 0.907 331 S HN 0.876 nan 8.310 nan 0.000 0.470 332 P HA -0.102 nan 4.420 nan 0.000 0.218 332 P C 1.305 178.442 177.300 -0.270 0.000 1.148 332 P CA 1.556 64.567 63.100 -0.150 0.000 0.822 332 P CB -0.073 31.566 31.700 -0.102 0.000 0.784 333 A N 0.040 122.491 122.820 -0.614 0.000 2.216 333 A HA 0.166 4.492 4.320 0.010 0.000 0.214 333 A C 2.215 179.769 177.584 -0.050 0.000 1.160 333 A CA 1.236 52.823 52.037 -0.750 0.000 0.725 333 A CB -1.068 17.383 19.000 -0.915 0.000 0.784 333 A HN 0.255 nan 8.150 nan 0.000 0.472 334 A N -0.335 122.503 122.820 0.029 0.000 2.251 334 A HA 0.335 4.661 4.320 0.010 0.000 0.209 334 A C 1.286 179.011 177.584 0.236 0.000 1.187 334 A CA 1.011 53.141 52.037 0.154 0.000 0.823 334 A CB -0.534 18.584 19.000 0.197 0.000 0.846 334 A HN 0.576 nan 8.150 nan 0.000 0.486 335 T N -3.608 111.084 114.554 0.229 0.000 2.940 335 T HA 0.387 4.743 4.350 0.010 0.000 0.288 335 T C 1.065 175.979 174.700 0.357 0.000 1.033 335 T CA 0.089 62.356 62.100 0.279 0.000 1.033 335 T CB 0.828 69.806 68.868 0.183 0.000 1.079 335 T HN 0.445 nan 8.240 nan 0.000 0.496 336 H N 1.829 121.091 119.070 0.319 0.000 2.457 336 H HA -0.004 4.558 4.556 0.009 0.000 0.294 336 H C 1.708 177.289 175.328 0.422 0.000 1.064 336 H CA 1.263 57.528 56.048 0.362 0.000 1.330 336 H CB -0.563 29.357 29.762 0.263 0.000 1.395 336 H HN 0.685 nan 8.280 nan 0.000 0.541 337 I N 0.364 120.691 120.570 -0.406 0.000 2.151 337 I HA -0.302 3.874 4.170 0.010 0.000 0.243 337 I C 2.590 178.828 176.117 0.202 0.000 1.080 337 I CA 1.932 63.179 61.300 -0.089 0.000 1.339 337 I CB -0.646 37.268 38.000 -0.143 0.000 1.039 337 I HN 0.104 nan 8.210 nan 0.000 0.409 338 F N 1.397 121.324 119.950 -0.039 0.000 2.161 338 F HA -0.249 4.284 4.527 0.009 0.000 0.300 338 F C 2.195 178.137 175.800 0.236 0.000 1.089 338 F CA 1.862 59.887 58.000 0.041 0.000 1.282 338 F CB -0.368 38.500 39.000 -0.220 0.000 1.010 338 F HN 0.141 nan 8.300 nan 0.000 0.485 339 H N -0.438 118.931 119.070 0.499 0.000 2.536 339 H HA 0.188 4.749 4.556 0.009 0.000 0.276 339 H C 0.197 175.637 175.328 0.187 0.000 1.019 339 H CA 0.035 56.282 56.048 0.331 0.000 1.159 339 H CB -0.058 29.891 29.762 0.313 0.000 1.373 339 H HN 0.277 nan 8.280 nan 0.000 0.584 340 R N -0.913 119.741 120.500 0.256 0.000 2.869 340 R HA 0.620 4.966 4.340 0.010 0.000 0.263 340 R C -0.955 175.320 176.300 -0.041 0.000 1.066 340 R CA -0.962 55.169 56.100 0.051 0.000 0.960 340 R CB 1.192 31.472 30.300 -0.033 0.000 1.221 340 R HN 0.047 nan 8.270 nan 0.000 0.474 341 S N -0.404 115.168 115.700 -0.214 0.000 2.621 341 S HA 0.651 5.126 4.470 0.010 0.000 0.302 341 S C -1.090 173.293 174.600 -0.362 0.000 1.093 341 S CA -0.730 57.355 58.200 -0.192 0.000 1.017 341 S CB 0.878 63.992 63.200 -0.142 0.000 1.077 341 S HN 0.515 nan 8.310 nan 0.000 0.517 342 Y N -0.392 119.986 120.300 0.130 0.000 2.492 342 Y HA 0.442 4.997 4.550 0.010 0.000 0.346 342 Y C -0.562 175.392 175.900 0.091 0.000 0.997 342 Y CA -1.023 57.163 58.100 0.143 0.000 1.025 342 Y CB 1.521 40.118 38.460 0.228 0.000 1.263 342 Y HN 0.762 nan 8.280 nan 0.000 0.454 343 D N 1.372 121.904 120.400 0.220 0.000 2.325 343 D HA 0.043 4.689 4.640 0.010 0.000 0.251 343 D C -0.039 176.341 176.300 0.134 0.000 1.196 343 D CA 0.094 54.171 54.000 0.129 0.000 0.866 343 D CB 0.615 41.464 40.800 0.081 0.000 1.101 343 D HN 0.480 nan 8.370 nan 0.000 0.476 344 N N 2.412 121.175 118.700 0.105 0.000 2.623 344 N HA 0.056 4.801 4.740 0.010 0.000 0.263 344 N C -1.040 174.497 175.510 0.045 0.000 1.218 344 N CA -0.191 52.905 53.050 0.078 0.000 0.949 344 N CB -0.046 38.488 38.487 0.079 0.000 1.270 344 N HN 0.119 nan 8.380 nan 0.000 0.507 345 S N 0.480 116.206 115.700 0.043 0.000 2.537 345 S HA 0.338 4.814 4.470 0.010 0.000 0.275 345 S C 0.164 174.774 174.600 0.018 0.000 1.272 345 S CA -0.607 57.612 58.200 0.031 0.000 1.050 345 S CB 0.870 64.088 63.200 0.029 0.000 0.961 345 S HN 0.154 nan 8.310 nan 0.000 0.496 346 I N 3.787 124.371 120.570 0.024 0.000 2.337 346 I HA 0.256 4.432 4.170 0.010 0.000 0.291 346 I C -0.179 175.960 176.117 0.036 0.000 1.046 346 I CA -0.245 61.066 61.300 0.020 0.000 1.324 346 I CB 0.224 38.274 38.000 0.083 0.000 1.409 346 I HN 0.230 nan 8.210 nan 0.000 0.494 347 V N 7.561 127.477 119.914 0.004 0.000 2.459 347 V HA 0.355 4.480 4.120 0.010 0.000 0.295 347 V C 0.358 176.460 176.094 0.013 0.000 1.029 347 V CA -0.986 61.322 62.300 0.013 0.000 0.874 347 V CB 1.993 33.810 31.823 -0.009 0.000 0.985 347 V HN 0.611 nan 8.190 nan 0.000 0.438 348 K N 5.530 125.966 120.400 0.060 0.000 2.143 348 K HA 0.471 4.797 4.320 0.010 0.000 0.272 348 K C -2.406 174.234 176.600 0.067 0.000 1.001 348 K CA -1.540 54.793 56.287 0.076 0.000 0.915 348 K CB 1.251 33.820 32.500 0.116 0.000 1.047 348 K HN 0.451 nan 8.250 nan 0.000 0.458 349 P HA 0.067 nan 4.420 nan 0.000 0.271 349 P C -0.866 176.340 177.300 -0.157 0.000 1.218 349 P CA -0.097 62.972 63.100 -0.051 0.000 0.780 349 P CB 0.689 32.335 31.700 -0.090 0.000 0.901 350 N N 0.483 119.029 118.700 -0.257 0.000 3.020 350 N HA 0.283 5.028 4.740 0.010 0.000 0.248 350 N C -1.640 173.432 175.510 -0.731 0.000 1.480 350 N CA -0.424 52.315 53.050 -0.519 0.000 0.874 350 N CB 1.003 39.112 38.487 -0.629 0.000 1.433 350 N HN 0.188 nan 8.380 nan 0.000 0.530 351 Y N 0.524 120.510 120.300 -0.522 0.000 2.341 351 Y HA 0.559 5.115 4.550 0.009 0.000 0.337 351 Y C -0.269 175.258 175.900 -0.621 0.000 1.014 351 Y CA -0.328 57.560 58.100 -0.354 0.000 1.111 351 Y CB 0.908 39.200 38.460 -0.280 0.000 1.194 351 Y HN 0.265 nan 8.280 nan 0.000 0.462 352 F N 0.878 120.845 119.950 0.029 0.000 2.593 352 F HA 0.493 5.026 4.527 0.009 0.000 0.320 352 F C -0.791 175.033 175.800 0.039 0.000 1.060 352 F CA -1.452 56.511 58.000 -0.062 0.000 0.940 352 F CB 1.025 40.006 39.000 -0.031 0.000 1.268 352 F HN 0.264 nan 8.300 nan 0.000 0.475 353 Y N 1.236 121.693 120.300 0.261 0.000 2.301 353 Y HA 0.395 4.950 4.550 0.009 0.000 0.328 353 Y C 0.133 176.124 175.900 0.152 0.000 1.242 353 Y CA -1.016 57.185 58.100 0.167 0.000 1.323 353 Y CB 0.645 39.169 38.460 0.108 0.000 1.266 353 Y HN 0.441 nan 8.280 nan 0.000 0.527 354 Q N 0.260 120.230 119.800 0.283 0.000 2.456 354 Q HA 0.433 4.779 4.340 0.010 0.000 0.283 354 Q C -1.595 174.435 176.000 0.051 0.000 1.084 354 Q CA -1.250 54.644 55.803 0.152 0.000 0.801 354 Q CB 2.027 30.849 28.738 0.141 0.000 1.434 354 Q HN 0.425 nan 8.270 nan 0.000 0.419 355 D N 1.863 122.260 120.400 -0.006 0.000 2.455 355 D HA 0.070 4.716 4.640 0.010 0.000 0.241 355 D C -0.575 175.610 176.300 -0.191 0.000 1.138 355 D CA 0.388 54.331 54.000 -0.095 0.000 0.877 355 D CB 0.717 41.465 40.800 -0.087 0.000 1.187 355 D HN 0.275 nan 8.370 nan 0.000 0.451 356 K N 3.354 123.557 120.400 -0.328 0.000 2.349 356 K HA 0.135 4.460 4.320 0.010 0.000 0.288 356 K C -1.598 174.592 176.600 -0.683 0.000 1.058 356 K CA -1.269 54.644 56.287 -0.623 0.000 0.953 356 K CB 0.857 32.796 32.500 -0.934 0.000 0.997 356 K HN 0.142 nan 8.250 nan 0.000 0.477 357 P HA -0.090 nan 4.420 nan 0.000 0.237 357 P C -0.097 176.722 177.300 -0.802 0.000 1.178 357 P CA 0.792 63.453 63.100 -0.731 0.000 0.766 357 P CB 0.052 31.213 31.700 -0.900 0.000 0.876 358 Y N -2.691 117.163 120.300 -0.742 0.000 2.467 358 Y HA 0.478 5.034 4.550 0.009 0.000 0.250 358 Y C 0.503 176.279 175.900 -0.206 0.000 1.155 358 Y CA -0.732 57.096 58.100 -0.455 0.000 1.249 358 Y CB -0.203 38.055 38.460 -0.337 0.000 1.146 358 Y HN -0.136 nan 8.280 nan 0.000 0.524 359 E N 0.000 119.968 120.200 -0.386 0.000 2.725 359 E HA 0.000 4.356 4.350 0.010 0.000 0.291 359 E CA 0.000 56.264 56.400 -0.226 0.000 0.976 359 E CB 0.000 29.530 29.700 -0.284 0.000 0.812 359 E HN 0.000 nan 8.360 nan 0.000 0.440