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 3g25_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXEKYILSID QGTTSSRAIL FNQKGEIAGV AQREFKQYFP QSGWVEHDAN DATA SEQUENCE EIWTSVLAVX TEVINENDVR ADQIAGIGIT NQRETTVVWD KHTGRPIYHA DATA SEQUENCE IVWQSRQTQS ICSELKQQGY EQTFRDKTGL LLDPYFAGTK VKWILDNVEG DATA SEQUENCE AREKAENGDL LFGTIDTWLV WKLSGKAAHI TDYSNASRTL XFNIHDLEWD DATA SEQUENCE DELLELLTVP KNXLPEVKAS SEVYGKTIDY HFYGQEVPIA GVAGDQQAAL DATA SEQUENCE FGQACFERGD VKNTYGTGGF XLXNTGDKAV KSESGLLTTI AYGIDGKVNY DATA SEQUENCE ALEGSIFVSG SAIQWLRDGL RXINSAPQSE SYATRVDSTE GVYVVPAFVG DATA SEQUENCE LGTPYWDSEA RGAIFGLTRG TEKEHFIRAT LESLCYQTRD VXEAXSKDSG DATA SEQUENCE IDVQSLRVDG GAVKNNFIXQ FQADIVNTSV ERPEIQETTA LGAAFLAGLA DATA SEQUENCE VGFWESKDDI AKNWKLEEKF DPKXDEGERE KLYRGWKKAV EATQVFKTE 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.614 177.584 0.051 0.000 1.274 0 A CA 0.000 52.069 52.037 0.053 0.000 0.836 0 A CB 0.000 19.039 19.000 0.065 0.000 0.831 3 K N 2.379 122.625 120.400 -0.256 0.000 2.123 3 K HA 0.488 4.812 4.320 0.006 0.000 0.259 3 K C -1.300 175.077 176.600 -0.372 0.000 0.960 3 K CA -0.415 55.786 56.287 -0.143 0.000 0.872 3 K CB 1.109 33.670 32.500 0.101 0.000 1.079 3 K HN 0.431 nan 8.250 nan 0.000 0.440 4 Y N 0.388 120.680 120.300 -0.013 0.000 2.581 4 Y HA 0.451 5.005 4.550 0.006 0.000 0.345 4 Y C -0.064 175.548 175.900 -0.479 0.000 1.036 4 Y CA -1.360 56.647 58.100 -0.155 0.000 1.042 4 Y CB 1.757 40.212 38.460 -0.008 0.000 1.289 4 Y HN 0.299 nan 8.280 nan 0.000 0.471 5 I N 3.051 123.408 120.570 -0.355 0.000 2.359 5 I HA 0.306 4.479 4.170 0.006 0.000 0.294 5 I C -0.603 175.561 176.117 0.078 0.000 0.987 5 I CA -0.641 60.488 61.300 -0.284 0.000 1.225 5 I CB 1.498 39.285 38.000 -0.355 0.000 1.366 5 I HN 0.497 nan 8.210 nan 0.000 0.466 6 L N 5.778 127.040 121.223 0.065 0.000 2.282 6 L HA 0.431 4.775 4.340 0.006 0.000 0.288 6 L C -0.107 176.862 176.870 0.164 0.000 1.033 6 L CA 0.009 54.929 54.840 0.133 0.000 0.807 6 L CB 1.424 43.561 42.059 0.129 0.000 1.209 6 L HN 0.602 nan 8.230 nan 0.000 0.423 7 S N 5.721 121.564 115.700 0.238 0.000 2.478 7 S HA 0.607 5.081 4.470 0.006 0.000 0.312 7 S C -0.541 174.176 174.600 0.196 0.000 1.094 7 S CA -0.650 57.701 58.200 0.252 0.000 1.081 7 S CB 0.726 64.177 63.200 0.417 0.000 1.007 7 S HN 0.548 nan 8.310 nan 0.000 0.475 8 I N 3.996 124.662 120.570 0.159 0.000 2.321 8 I HA 0.329 4.502 4.170 0.006 0.000 0.291 8 I C -0.518 175.686 176.117 0.145 0.000 0.998 8 I CA -0.580 60.803 61.300 0.138 0.000 1.227 8 I CB 1.441 39.510 38.000 0.115 0.000 1.368 8 I HN 0.504 nan 8.210 nan 0.000 0.466 9 D N 6.639 127.130 120.400 0.152 0.000 2.460 9 D HA 0.066 4.710 4.640 0.006 0.000 0.232 9 D C -0.449 175.951 176.300 0.167 0.000 1.079 9 D CA -0.389 53.706 54.000 0.159 0.000 0.864 9 D CB 1.020 41.922 40.800 0.171 0.000 1.048 9 D HN 0.267 nan 8.370 nan 0.000 0.523 10 Q N 3.199 123.098 119.800 0.165 0.000 2.490 10 Q HA 0.402 4.745 4.340 0.006 0.000 0.226 10 Q C -0.026 176.125 176.000 0.252 0.000 1.132 10 Q CA -0.500 55.415 55.803 0.188 0.000 0.928 10 Q CB 0.735 29.563 28.738 0.150 0.000 1.299 10 Q HN 0.628 nan 8.270 nan 0.000 0.528 11 G N 1.762 110.746 108.800 0.307 0.000 2.543 11 G HA2 0.211 4.175 3.960 0.006 0.000 0.290 11 G HA3 0.211 4.175 3.960 0.006 0.000 0.290 11 G C 0.688 175.875 174.900 0.478 0.000 1.310 11 G CA -0.149 45.157 45.100 0.343 0.000 1.025 11 G HN 0.552 nan 8.290 nan 0.000 0.502 12 T N -0.530 114.313 114.554 0.481 0.000 2.821 12 T HA -0.092 4.262 4.350 0.006 0.000 0.267 12 T C 2.407 177.229 174.700 0.203 0.000 1.046 12 T CA 2.042 64.483 62.100 0.567 0.000 1.139 12 T CB -0.203 69.063 68.868 0.663 0.000 0.871 12 T HN 0.704 nan 8.240 nan 0.000 0.454 13 T N -1.314 113.236 114.554 -0.007 0.000 2.959 13 T HA 0.345 4.698 4.350 0.006 0.000 0.254 13 T C 0.667 175.027 174.700 -0.567 0.000 1.003 13 T CA 0.158 62.026 62.100 -0.387 0.000 0.950 13 T CB 0.230 69.038 68.868 -0.100 0.000 1.090 13 T HN 0.400 nan 8.240 nan 0.000 0.503 14 S N -0.035 115.597 115.700 -0.113 0.000 2.596 14 S HA 0.712 5.186 4.470 0.006 0.000 0.270 14 S C -1.317 173.502 174.600 0.365 0.000 1.155 14 S CA -0.744 57.528 58.200 0.120 0.000 0.827 14 S CB 1.839 65.079 63.200 0.067 0.000 1.130 14 S HN 0.134 nan 8.310 nan 0.000 0.467 15 S N 0.710 116.608 115.700 0.330 0.000 2.501 15 S HA 0.712 5.185 4.470 0.006 0.000 0.301 15 S C -0.621 174.071 174.600 0.152 0.000 1.096 15 S CA -0.888 57.448 58.200 0.226 0.000 1.063 15 S CB 0.909 64.203 63.200 0.157 0.000 1.042 15 S HN 0.630 nan 8.310 nan 0.000 0.494 16 R N 0.953 121.535 120.500 0.137 0.000 2.686 16 R HA 0.739 5.083 4.340 0.006 0.000 0.283 16 R C -1.262 175.100 176.300 0.104 0.000 0.978 16 R CA -0.766 55.400 56.100 0.109 0.000 0.897 16 R CB 2.096 32.466 30.300 0.117 0.000 1.192 16 R HN 0.653 nan 8.270 nan 0.000 0.457 17 A N 3.310 126.176 122.820 0.077 0.000 2.343 17 A HA 0.684 5.008 4.320 0.006 0.000 0.308 17 A C -0.952 176.658 177.584 0.043 0.000 1.092 17 A CA -0.627 51.457 52.037 0.078 0.000 0.751 17 A CB 0.681 19.721 19.000 0.067 0.000 1.203 17 A HN 0.507 nan 8.150 nan 0.000 0.452 18 I N 2.208 122.811 120.570 0.055 0.000 2.498 18 I HA 0.415 4.588 4.170 0.006 0.000 0.290 18 I C -0.442 175.615 176.117 -0.100 0.000 1.032 18 I CA -0.152 61.106 61.300 -0.070 0.000 1.073 18 I CB 1.819 39.765 38.000 -0.090 0.000 1.251 18 I HN 0.540 nan 8.210 nan 0.000 0.426 19 L N 5.442 126.537 121.223 -0.213 0.000 2.307 19 L HA 0.561 4.904 4.340 0.006 0.000 0.282 19 L C -1.037 175.682 176.870 -0.252 0.000 1.051 19 L CA -0.320 54.447 54.840 -0.121 0.000 0.804 19 L CB 0.824 42.778 42.059 -0.174 0.000 1.197 19 L HN 0.389 nan 8.230 nan 0.000 0.431 20 F N 1.429 121.522 119.950 0.239 0.000 2.520 20 F HA 0.359 4.890 4.527 0.006 0.000 0.322 20 F C 0.347 176.430 175.800 0.472 0.000 1.103 20 F CA -0.916 57.298 58.000 0.357 0.000 0.926 20 F CB 1.639 40.901 39.000 0.437 0.000 1.154 20 F HN 0.524 nan 8.300 nan 0.000 0.453 21 N N 1.189 120.289 118.700 0.668 0.000 2.447 21 N HA 0.109 4.852 4.740 0.006 0.000 0.271 21 N C 0.696 176.568 175.510 0.602 0.000 1.226 21 N CA -0.584 52.785 53.050 0.531 0.000 0.980 21 N CB 0.373 39.072 38.487 0.353 0.000 1.206 21 N HN 0.580 nan 8.380 nan 0.000 0.558 22 Q N 0.083 120.040 119.800 0.261 0.000 2.181 22 Q HA -0.125 4.219 4.340 0.006 0.000 0.205 22 Q C 0.530 176.772 176.000 0.404 0.000 0.980 22 Q CA 1.603 57.404 55.803 -0.004 0.000 0.862 22 Q CB -0.122 28.343 28.738 -0.455 0.000 0.905 22 Q HN 0.674 nan 8.270 nan 0.000 0.429 23 K N -1.000 119.589 120.400 0.316 0.000 2.555 23 K HA 0.012 4.336 4.320 0.006 0.000 0.193 23 K C 0.958 177.767 176.600 0.349 0.000 1.032 23 K CA 0.544 57.003 56.287 0.285 0.000 1.004 23 K CB 0.023 32.640 32.500 0.196 0.000 0.804 23 K HN 0.437 nan 8.250 nan 0.000 0.496 24 G N 1.956 111.062 108.800 0.510 0.000 2.143 24 G HA2 -0.275 3.688 3.960 0.006 0.000 0.249 24 G HA3 -0.275 3.688 3.960 0.006 0.000 0.249 24 G C -0.351 174.858 174.900 0.516 0.000 0.981 24 G CA 0.041 45.440 45.100 0.499 0.000 0.665 24 G HN 0.402 nan 8.290 nan 0.000 0.528 25 E N -0.456 120.004 120.200 0.433 0.000 2.349 25 E HA 0.531 4.885 4.350 0.006 0.000 0.265 25 E C 0.573 177.336 176.600 0.271 0.000 1.064 25 E CA -0.723 55.862 56.400 0.309 0.000 0.886 25 E CB 1.242 31.070 29.700 0.214 0.000 1.036 25 E HN 0.344 nan 8.360 nan 0.000 0.413 26 I N 1.936 122.563 120.570 0.095 0.000 2.471 26 I HA 0.040 4.214 4.170 0.006 0.000 0.286 26 I C 0.726 176.805 176.117 -0.062 0.000 1.079 26 I CA 0.319 61.528 61.300 -0.152 0.000 1.398 26 I CB 0.959 38.862 38.000 -0.160 0.000 1.403 26 I HN 0.635 nan 8.210 nan 0.000 0.530 27 A N 5.156 127.917 122.820 -0.098 0.000 2.390 27 A HA 0.628 4.952 4.320 0.006 0.000 0.232 27 A C 0.704 178.203 177.584 -0.142 0.000 1.233 27 A CA 0.244 52.244 52.037 -0.062 0.000 0.907 27 A CB 0.256 19.243 19.000 -0.021 0.000 0.967 27 A HN 0.844 nan 8.150 nan 0.000 0.512 28 G N -1.286 107.417 108.800 -0.162 0.000 2.429 28 G HA2 0.484 4.448 3.960 0.006 0.000 0.300 28 G HA3 0.484 4.448 3.960 0.006 0.000 0.300 28 G C -1.772 173.049 174.900 -0.131 0.000 1.598 28 G CA -0.232 44.785 45.100 -0.139 0.000 0.863 28 G HN 0.561 nan 8.290 nan 0.000 0.614 29 V N 0.119 119.982 119.914 -0.086 0.000 2.808 29 V HA 0.914 5.037 4.120 0.006 0.000 0.308 29 V C 0.078 176.153 176.094 -0.032 0.000 1.099 29 V CA -0.180 62.087 62.300 -0.055 0.000 0.920 29 V CB 1.655 33.456 31.823 -0.038 0.000 1.014 29 V HN 1.901 nan 8.190 nan 0.000 0.425 30 A N 3.797 126.610 122.820 -0.012 0.000 2.422 30 A HA 0.908 5.232 4.320 0.006 0.000 0.302 30 A C -1.081 176.517 177.584 0.023 0.000 1.041 30 A CA -0.576 51.460 52.037 -0.002 0.000 0.708 30 A CB 2.133 21.126 19.000 -0.013 0.000 1.257 30 A HN 0.820 nan 8.150 nan 0.000 0.414 31 Q N 0.904 120.721 119.800 0.029 0.000 2.315 31 Q HA 0.683 5.027 4.340 0.006 0.000 0.273 31 Q C -1.169 174.860 176.000 0.049 0.000 1.053 31 Q CA -0.622 55.211 55.803 0.051 0.000 0.817 31 Q CB 1.971 30.741 28.738 0.053 0.000 1.326 31 Q HN 0.796 nan 8.270 nan 0.000 0.423 32 R N 2.283 122.827 120.500 0.073 0.000 2.574 32 R HA 0.323 4.667 4.340 0.006 0.000 0.288 32 R C -1.066 175.305 176.300 0.119 0.000 1.004 32 R CA -0.471 55.675 56.100 0.076 0.000 0.895 32 R CB 1.346 31.687 30.300 0.067 0.000 1.191 32 R HN 0.562 nan 8.270 nan 0.000 0.444 33 E N 4.051 124.289 120.200 0.064 0.000 2.349 33 E HA 0.239 4.592 4.350 0.006 0.000 0.265 33 E C -0.545 176.092 176.600 0.062 0.000 1.064 33 E CA -0.169 56.222 56.400 -0.014 0.000 0.886 33 E CB 0.815 30.476 29.700 -0.065 0.000 1.036 33 E HN 0.440 nan 8.360 nan 0.000 0.413 34 F N -1.776 118.143 119.950 -0.052 0.000 2.603 34 F HA 0.528 5.059 4.527 0.007 0.000 0.317 34 F C 0.083 175.814 175.800 -0.116 0.000 1.066 34 F CA -1.622 56.333 58.000 -0.075 0.000 0.941 34 F CB 1.043 39.994 39.000 -0.081 0.000 1.291 34 F HN 0.099 nan 8.300 nan 0.000 0.472 35 K N 1.533 121.955 120.400 0.038 0.000 2.451 35 K HA 0.108 4.432 4.320 0.006 0.000 0.280 35 K C -0.695 175.772 176.600 -0.221 0.000 1.020 35 K CA -0.223 55.947 56.287 -0.195 0.000 1.008 35 K CB 0.473 32.768 32.500 -0.342 0.000 0.917 35 K HN 0.574 nan 8.250 nan 0.000 0.478 36 Q N 3.617 123.186 119.800 -0.386 0.000 2.303 36 Q HA 0.177 4.521 4.340 0.006 0.000 0.257 36 Q C -1.232 174.284 176.000 -0.808 0.000 0.941 36 Q CA -0.262 55.292 55.803 -0.414 0.000 0.931 36 Q CB 1.027 29.519 28.738 -0.410 0.000 1.215 36 Q HN 0.456 nan 8.270 nan 0.000 0.437 37 Y N 1.695 121.655 120.300 -0.568 0.000 2.331 37 Y HA 0.359 4.913 4.550 0.006 0.000 0.338 37 Y C -0.104 175.455 175.900 -0.567 0.000 0.992 37 Y CA -0.682 57.139 58.100 -0.466 0.000 1.121 37 Y CB 0.925 39.257 38.460 -0.213 0.000 1.184 37 Y HN 0.424 nan 8.280 nan 0.000 0.469 38 F N 4.408 124.449 119.950 0.151 0.000 2.449 38 F HA 0.319 4.851 4.527 0.007 0.000 0.329 38 F C -1.635 174.210 175.800 0.076 0.000 1.245 38 F CA -1.746 56.317 58.000 0.105 0.000 1.193 38 F CB 0.689 39.710 39.000 0.034 0.000 1.425 38 F HN 0.438 nan 8.300 nan 0.000 0.544 39 P HA -0.099 nan 4.420 nan 0.000 0.218 39 P C -0.200 177.013 177.300 -0.146 0.000 1.149 39 P CA 1.361 64.498 63.100 0.062 0.000 0.817 39 P CB 0.495 32.250 31.700 0.092 0.000 0.785 40 Q N -1.586 118.036 119.800 -0.296 0.000 2.501 40 Q HA 0.408 4.752 4.340 0.006 0.000 0.288 40 Q C -0.690 175.200 176.000 -0.184 0.000 1.051 40 Q CA -0.794 54.746 55.803 -0.438 0.000 0.788 40 Q CB 1.923 30.029 28.738 -1.053 0.000 1.469 40 Q HN -0.243 nan 8.270 nan 0.000 0.416 41 S N 0.239 115.880 115.700 -0.099 0.000 2.525 41 S HA 0.308 4.782 4.470 0.006 0.000 0.285 41 S C 0.988 175.662 174.600 0.124 0.000 1.283 41 S CA 1.029 59.232 58.200 0.005 0.000 1.072 41 S CB 0.291 63.490 63.200 -0.000 0.000 0.867 41 S HN 0.939 nan 8.310 nan 0.000 0.492 42 G N 2.402 111.282 108.800 0.133 0.000 2.225 42 G HA2 -0.228 3.736 3.960 0.006 0.000 0.254 42 G HA3 -0.228 3.736 3.960 0.006 0.000 0.254 42 G C -0.178 174.895 174.900 0.289 0.000 0.988 42 G CA -0.225 44.985 45.100 0.183 0.000 0.625 42 G HN 0.580 nan 8.290 nan 0.000 0.527 43 W N 0.165 121.482 121.300 0.028 0.000 2.251 43 W HA 0.646 5.310 4.660 0.006 0.000 0.329 43 W C 0.168 176.745 176.519 0.097 0.000 1.234 43 W CA -0.742 56.613 57.345 0.017 0.000 1.228 43 W CB 1.341 30.821 29.460 0.033 0.000 1.135 43 W HN 0.257 nan 8.180 nan 0.000 0.576 44 V N 2.679 122.708 119.914 0.192 0.000 2.655 44 V HA 0.345 4.468 4.120 0.006 0.000 0.301 44 V C -0.519 175.524 176.094 -0.085 0.000 1.082 44 V CA -1.229 61.132 62.300 0.101 0.000 0.899 44 V CB 1.494 33.324 31.823 0.012 0.000 1.014 44 V HN 0.500 nan 8.190 nan 0.000 0.429 45 E N 2.160 122.314 120.200 -0.077 0.000 2.369 45 E HA 0.665 5.019 4.350 0.006 0.000 0.270 45 E C -1.411 175.132 176.600 -0.095 0.000 0.909 45 E CA -0.913 55.410 56.400 -0.128 0.000 0.775 45 E CB 2.913 32.613 29.700 0.001 0.000 1.270 45 E HN 0.810 nan 8.360 nan 0.000 0.445 46 H N -0.296 118.717 119.070 -0.094 0.000 2.797 46 H HA 0.231 4.791 4.556 0.006 0.000 0.372 46 H C -1.088 174.050 175.328 -0.317 0.000 1.168 46 H CA -1.054 54.973 56.048 -0.035 0.000 1.163 46 H CB 1.834 31.672 29.762 0.127 0.000 1.778 46 H HN 0.319 nan 8.280 nan 0.000 0.551 47 D N 1.020 121.381 120.400 -0.065 0.000 2.359 47 D HA 0.152 4.796 4.640 0.006 0.000 0.230 47 D C 0.665 176.971 176.300 0.011 0.000 1.118 47 D CA -0.147 53.801 54.000 -0.086 0.000 0.844 47 D CB 1.476 42.282 40.800 0.010 0.000 1.059 47 D HN 0.702 nan 8.370 nan 0.000 0.493 48 A N 4.832 127.628 122.820 -0.039 0.000 2.019 48 A HA -0.197 4.127 4.320 0.006 0.000 0.219 48 A C 1.846 179.578 177.584 0.247 0.000 1.164 48 A CA 0.920 52.907 52.037 -0.084 0.000 0.644 48 A CB -0.171 18.451 19.000 -0.629 0.000 0.805 48 A HN 0.594 nan 8.150 nan 0.000 0.449 49 N N -0.158 118.685 118.700 0.238 0.000 2.106 49 N HA -0.162 4.582 4.740 0.006 0.000 0.188 49 N C 1.733 177.399 175.510 0.260 0.000 1.029 49 N CA 1.520 54.778 53.050 0.347 0.000 0.848 49 N CB -0.399 38.237 38.487 0.249 0.000 1.007 49 N HN 0.751 nan 8.380 nan 0.000 0.423 50 E N 0.742 121.033 120.200 0.152 0.000 2.153 50 E HA -0.074 4.280 4.350 0.006 0.000 0.194 50 E C 1.984 178.569 176.600 -0.024 0.000 0.988 50 E CA 0.489 56.941 56.400 0.086 0.000 0.811 50 E CB 0.027 29.798 29.700 0.118 0.000 0.746 50 E HN 0.305 nan 8.360 nan 0.000 0.466 51 I N 0.552 121.062 120.570 -0.099 0.000 2.226 51 I HA -0.256 3.918 4.170 0.006 0.000 0.245 51 I C 2.416 178.546 176.117 0.022 0.000 1.100 51 I CA 1.046 62.176 61.300 -0.285 0.000 1.374 51 I CB -0.491 37.355 38.000 -0.257 0.000 1.057 51 I HN 0.433 nan 8.210 nan 0.000 0.413 52 W N 2.245 123.562 121.300 0.027 0.000 2.358 52 W HA -0.281 4.382 4.660 0.006 0.000 0.303 52 W C 2.595 179.065 176.519 -0.082 0.000 1.208 52 W CA 2.024 59.331 57.345 -0.063 0.000 1.274 52 W CB -0.175 29.231 29.460 -0.091 0.000 1.138 52 W HN 0.280 nan 8.180 nan 0.000 0.515 53 T N -1.431 113.001 114.554 -0.203 0.000 2.951 53 T HA -0.199 4.155 4.350 0.006 0.000 0.268 53 T C 2.066 176.627 174.700 -0.232 0.000 1.073 53 T CA 1.777 63.684 62.100 -0.322 0.000 1.134 53 T CB -0.891 67.903 68.868 -0.124 0.000 0.884 53 T HN 0.223 nan 8.240 nan 0.000 0.479 54 S N 1.048 116.670 115.700 -0.131 0.000 2.402 54 S HA -0.043 4.431 4.470 0.006 0.000 0.229 54 S C 2.006 176.552 174.600 -0.091 0.000 1.021 54 S CA 0.853 59.016 58.200 -0.061 0.000 0.974 54 S CB -0.947 62.265 63.200 0.020 0.000 0.800 54 S HN 0.373 nan 8.310 nan 0.000 0.484 55 V N 1.999 121.818 119.914 -0.158 0.000 2.323 55 V HA -0.029 4.094 4.120 0.006 0.000 0.244 55 V C 2.572 178.529 176.094 -0.229 0.000 1.041 55 V CA 1.573 63.788 62.300 -0.141 0.000 1.025 55 V CB -0.791 30.985 31.823 -0.079 0.000 0.656 55 V HN 0.454 nan 8.190 nan 0.000 0.451 56 L N 0.164 121.103 121.223 -0.474 0.000 2.042 56 L HA -0.213 4.131 4.340 0.006 0.000 0.210 56 L C 2.732 179.494 176.870 -0.180 0.000 1.076 56 L CA 1.696 56.281 54.840 -0.425 0.000 0.749 56 L CB -0.812 40.868 42.059 -0.632 0.000 0.893 56 L HN 0.382 nan 8.230 nan 0.000 0.432 57 A N -0.021 122.705 122.820 -0.157 0.000 1.877 57 A HA -0.073 4.250 4.320 0.006 0.000 0.216 57 A C 1.409 178.969 177.584 -0.040 0.000 1.186 57 A CA 1.430 53.421 52.037 -0.076 0.000 0.620 57 A CB -0.983 17.982 19.000 -0.058 0.000 0.822 57 A HN 0.233 nan 8.150 nan 0.000 0.443 61 E N 1.276 121.426 120.200 -0.083 0.000 2.038 61 E HA -0.123 4.231 4.350 0.006 0.000 0.195 61 E C 2.081 178.623 176.600 -0.097 0.000 1.000 61 E CA 1.726 58.077 56.400 -0.082 0.000 0.803 61 E CB -0.117 29.553 29.700 -0.049 0.000 0.750 61 E HN 0.241 nan 8.360 nan 0.000 0.448 62 V N 1.636 121.502 119.914 -0.080 0.000 2.490 62 V HA -0.202 3.921 4.120 0.006 0.000 0.250 62 V C 2.231 178.245 176.094 -0.134 0.000 1.061 62 V CA 1.805 64.052 62.300 -0.089 0.000 1.064 62 V CB -0.432 31.357 31.823 -0.058 0.000 0.670 62 V HN 0.482 nan 8.190 nan 0.000 0.461 63 I N -1.706 118.763 120.570 -0.169 0.000 2.235 63 I HA -0.046 4.127 4.170 0.006 0.000 0.241 63 I C 2.202 178.183 176.117 -0.227 0.000 1.085 63 I CA 1.706 62.875 61.300 -0.219 0.000 1.378 63 I CB -0.934 36.895 38.000 -0.284 0.000 1.076 63 I HN 0.161 nan 8.210 nan 0.000 0.415 64 N N 1.475 120.024 118.700 -0.252 0.000 2.223 64 N HA -0.168 4.576 4.740 0.006 0.000 0.185 64 N C 1.572 176.997 175.510 -0.142 0.000 1.016 64 N CA 1.571 54.496 53.050 -0.208 0.000 0.863 64 N CB -0.282 38.079 38.487 -0.211 0.000 0.983 64 N HN 0.613 nan 8.380 nan 0.000 0.429 65 E N -0.321 119.804 120.200 -0.125 0.000 2.479 65 E HA 0.152 4.506 4.350 0.006 0.000 0.193 65 E C 0.091 176.636 176.600 -0.093 0.000 1.049 65 E CA 0.038 56.381 56.400 -0.095 0.000 0.870 65 E CB 0.208 29.862 29.700 -0.078 0.000 0.944 65 E HN 0.332 nan 8.360 nan 0.000 0.492 66 N N 1.304 119.934 118.700 -0.116 0.000 2.291 66 N HA -0.026 4.718 4.740 0.006 0.000 0.244 66 N C -0.535 174.903 175.510 -0.120 0.000 1.216 66 N CA 0.069 53.048 53.050 -0.119 0.000 0.879 66 N CB 0.776 39.171 38.487 -0.154 0.000 1.167 66 N HN -0.017 nan 8.380 nan 0.000 0.515 67 D N 1.110 121.447 120.400 -0.105 0.000 2.706 67 D HA -0.167 4.477 4.640 0.006 0.000 0.230 67 D C -0.981 175.268 176.300 -0.086 0.000 1.184 67 D CA 0.557 54.506 54.000 -0.086 0.000 0.628 67 D CB -0.888 39.881 40.800 -0.052 0.000 1.019 67 D HN -0.017 nan 8.370 nan 0.000 0.415 68 V N 1.532 121.365 119.914 -0.135 0.000 2.417 68 V HA 0.411 4.535 4.120 0.006 0.000 0.291 68 V C 0.982 177.021 176.094 -0.092 0.000 1.024 68 V CA -0.729 61.494 62.300 -0.128 0.000 0.861 68 V CB 1.823 33.445 31.823 -0.335 0.000 0.985 68 V HN 0.095 nan 8.190 nan 0.000 0.436 69 R N 2.775 123.265 120.500 -0.016 0.000 2.582 69 R HA 0.447 4.791 4.340 0.006 0.000 0.271 69 R C 1.439 177.754 176.300 0.025 0.000 1.078 69 R CA 0.161 56.250 56.100 -0.019 0.000 1.127 69 R CB 0.719 31.033 30.300 0.025 0.000 1.038 69 R HN 0.842 nan 8.270 nan 0.000 0.500 70 A N 2.058 124.878 122.820 0.000 0.000 1.948 70 A HA -0.234 4.090 4.320 0.006 0.000 0.220 70 A C 1.405 179.154 177.584 0.274 0.000 1.177 70 A CA 2.084 54.213 52.037 0.153 0.000 0.636 70 A CB -0.544 18.545 19.000 0.149 0.000 0.815 70 A HN 0.901 nan 8.150 nan 0.000 0.449 71 D N -0.614 119.886 120.400 0.167 0.000 2.378 71 D HA -0.105 4.539 4.640 0.006 0.000 0.227 71 D C 1.420 177.796 176.300 0.127 0.000 1.012 71 D CA 0.841 54.925 54.000 0.140 0.000 0.905 71 D CB -0.548 40.308 40.800 0.093 0.000 0.895 71 D HN 0.621 nan 8.370 nan 0.000 0.532 72 Q N -0.430 119.463 119.800 0.156 0.000 2.360 72 Q HA 0.138 4.482 4.340 0.006 0.000 0.202 72 Q C -0.043 176.079 176.000 0.204 0.000 0.915 72 Q CA -0.175 55.738 55.803 0.182 0.000 0.943 72 Q CB 0.721 29.620 28.738 0.268 0.000 1.064 72 Q HN 0.280 nan 8.270 nan 0.000 0.511 73 I N 0.933 121.619 120.570 0.192 0.000 2.322 73 I HA 0.086 4.259 4.170 0.006 0.000 0.292 73 I C 1.026 177.139 176.117 -0.007 0.000 1.060 73 I CA -0.140 61.234 61.300 0.124 0.000 1.309 73 I CB 0.559 38.671 38.000 0.186 0.000 1.415 73 I HN 0.030 nan 8.210 nan 0.000 0.492 74 A N 5.094 127.850 122.820 -0.106 0.000 2.067 74 A HA 0.447 4.770 4.320 0.006 0.000 0.217 74 A C 1.077 178.556 177.584 -0.175 0.000 1.156 74 A CA 0.989 52.942 52.037 -0.141 0.000 0.683 74 A CB -0.113 18.779 19.000 -0.181 0.000 0.808 74 A HN 0.865 nan 8.150 nan 0.000 0.455 75 G N -1.744 106.931 108.800 -0.209 0.000 2.387 75 G HA2 0.470 4.434 3.960 0.006 0.000 0.294 75 G HA3 0.470 4.434 3.960 0.006 0.000 0.294 75 G C -1.450 173.357 174.900 -0.155 0.000 1.509 75 G CA -0.717 44.273 45.100 -0.183 0.000 0.806 75 G HN 0.153 nan 8.290 nan 0.000 0.546 76 I N 0.662 121.160 120.570 -0.120 0.000 2.465 76 I HA 0.614 4.788 4.170 0.006 0.000 0.291 76 I C 0.587 176.708 176.117 0.008 0.000 1.014 76 I CA -0.840 60.422 61.300 -0.064 0.000 1.093 76 I CB 2.355 40.284 38.000 -0.119 0.000 1.267 76 I HN 0.677 nan 8.210 nan 0.000 0.431 77 G N 6.787 115.622 108.800 0.058 0.000 2.415 77 G HA2 0.774 4.737 3.960 0.006 0.000 0.327 77 G HA3 0.774 4.737 3.960 0.006 0.000 0.327 77 G C -0.923 174.038 174.900 0.102 0.000 1.182 77 G CA -0.413 44.742 45.100 0.093 0.000 0.924 77 G HN 0.465 nan 8.290 nan 0.000 0.470 78 I N 1.246 121.873 120.570 0.095 0.000 2.436 78 I HA 0.465 4.639 4.170 0.006 0.000 0.289 78 I C -0.028 176.135 176.117 0.078 0.000 1.010 78 I CA -0.518 60.833 61.300 0.084 0.000 1.098 78 I CB 2.560 40.595 38.000 0.058 0.000 1.266 78 I HN 0.456 nan 8.210 nan 0.000 0.434 79 T N 5.716 120.326 114.554 0.093 0.000 2.896 79 T HA 0.609 4.962 4.350 0.006 0.000 0.297 79 T C -1.573 173.187 174.700 0.100 0.000 1.108 79 T CA -0.645 61.507 62.100 0.087 0.000 1.004 79 T CB 1.493 70.420 68.868 0.098 0.000 1.159 79 T HN 0.841 nan 8.240 nan 0.000 0.499 80 N N 1.658 120.411 118.700 0.088 0.000 2.745 80 N HA 0.179 4.922 4.740 0.006 0.000 0.256 80 N C -1.395 174.173 175.510 0.096 0.000 1.268 80 N CA -0.866 52.252 53.050 0.113 0.000 0.887 80 N CB 1.342 39.896 38.487 0.112 0.000 1.575 80 N HN 0.801 nan 8.380 nan 0.000 0.496 81 Q N 0.867 120.766 119.800 0.166 0.000 2.269 81 Q HA 0.168 4.512 4.340 0.006 0.000 0.300 81 Q C -0.375 175.698 176.000 0.121 0.000 1.070 81 Q CA 0.207 56.111 55.803 0.169 0.000 0.957 81 Q CB 0.615 29.623 28.738 0.451 0.000 1.131 81 Q HN 0.386 nan 8.270 nan 0.000 0.377 82 R N 2.034 122.508 120.500 -0.044 0.000 2.541 82 R HA 0.145 4.489 4.340 0.006 0.000 0.263 82 R C 0.112 176.473 176.300 0.100 0.000 1.112 82 R CA -0.351 55.744 56.100 -0.008 0.000 1.170 82 R CB 0.420 30.652 30.300 -0.113 0.000 1.167 82 R HN 0.881 nan 8.270 nan 0.000 0.582 83 E N -1.543 118.735 120.200 0.129 0.000 5.150 83 E HA -0.243 4.110 4.350 0.006 0.000 0.167 83 E C -0.397 176.356 176.600 0.254 0.000 1.196 83 E CA 2.218 58.737 56.400 0.197 0.000 2.189 83 E CB -1.507 28.282 29.700 0.147 0.000 1.820 83 E HN 0.675 nan 8.360 nan 0.000 0.420 84 T N 2.050 116.787 114.554 0.305 0.000 2.849 84 T HA 0.151 4.504 4.350 0.006 0.000 0.289 84 T C 0.064 174.873 174.700 0.182 0.000 1.010 84 T CA 1.139 63.385 62.100 0.244 0.000 1.161 84 T CB 0.363 69.413 68.868 0.303 0.000 0.989 84 T HN 0.132 nan 8.240 nan 0.000 0.523 85 T N 4.029 118.673 114.554 0.149 0.000 2.792 85 T HA 0.525 4.879 4.350 0.006 0.000 0.280 85 T C -0.190 174.564 174.700 0.091 0.000 0.990 85 T CA -0.613 61.593 62.100 0.176 0.000 0.960 85 T CB 1.048 70.066 68.868 0.250 0.000 0.939 85 T HN 0.357 nan 8.240 nan 0.000 0.439 86 V N 3.642 123.579 119.914 0.038 0.000 2.513 86 V HA 0.633 4.757 4.120 0.006 0.000 0.299 86 V C -0.317 175.858 176.094 0.136 0.000 1.035 86 V CA -0.828 61.461 62.300 -0.018 0.000 0.889 86 V CB 1.924 33.549 31.823 -0.330 0.000 0.988 86 V HN 0.651 nan 8.190 nan 0.000 0.440 87 V N 4.432 124.413 119.914 0.112 0.000 2.444 87 V HA 0.624 4.747 4.120 0.006 0.000 0.294 87 V C -0.784 175.370 176.094 0.100 0.000 1.022 87 V CA -0.453 61.878 62.300 0.053 0.000 0.850 87 V CB 1.453 33.300 31.823 0.040 0.000 0.992 87 V HN 1.060 nan 8.190 nan 0.000 0.426 88 W N 3.011 124.195 121.300 -0.193 0.000 3.029 88 W HA 0.675 5.339 4.660 0.006 0.000 0.339 88 W C -0.831 175.595 176.519 -0.156 0.000 1.198 88 W CA -0.942 56.297 57.345 -0.176 0.000 1.148 88 W CB 0.894 30.235 29.460 -0.199 0.000 1.451 88 W HN 0.498 nan 8.180 nan 0.000 0.564 89 D N 2.476 122.977 120.400 0.168 0.000 2.312 89 D HA 0.015 4.659 4.640 0.006 0.000 0.252 89 D C 1.086 177.468 176.300 0.137 0.000 1.150 89 D CA -0.012 54.036 54.000 0.081 0.000 0.870 89 D CB 1.502 42.394 40.800 0.153 0.000 1.153 89 D HN 0.704 nan 8.370 nan 0.000 0.457 90 K N 3.214 123.554 120.400 -0.099 0.000 2.288 90 K HA -0.141 4.182 4.320 0.006 0.000 0.201 90 K C 0.894 177.579 176.600 0.142 0.000 1.048 90 K CA 1.024 57.306 56.287 -0.009 0.000 0.956 90 K CB -0.096 32.263 32.500 -0.236 0.000 0.746 90 K HN 0.482 nan 8.250 nan 0.000 0.461 91 H N 0.788 119.989 119.070 0.217 0.000 2.415 91 H HA -0.006 4.554 4.556 0.006 0.000 0.297 91 H C 2.024 177.475 175.328 0.205 0.000 1.048 91 H CA 1.768 57.927 56.048 0.185 0.000 1.365 91 H CB 0.392 30.222 29.762 0.113 0.000 1.421 91 H HN 0.490 nan 8.280 nan 0.000 0.533 92 T N -3.436 111.318 114.554 0.333 0.000 3.037 92 T HA 0.203 4.556 4.350 0.006 0.000 0.251 92 T C 1.904 176.785 174.700 0.303 0.000 1.079 92 T CA 0.405 62.664 62.100 0.266 0.000 1.067 92 T CB 0.121 69.116 68.868 0.212 0.000 0.948 92 T HN 0.506 nan 8.240 nan 0.000 0.496 93 G N 2.155 111.218 108.800 0.439 0.000 2.166 93 G HA2 -0.250 3.714 3.960 0.006 0.000 0.260 93 G HA3 -0.250 3.714 3.960 0.006 0.000 0.260 93 G C 0.088 175.222 174.900 0.390 0.000 0.986 93 G CA -0.082 45.328 45.100 0.518 0.000 0.683 93 G HN 0.608 nan 8.290 nan 0.000 0.527 94 R N 0.345 121.042 120.500 0.328 0.000 2.294 94 R HA 0.404 4.748 4.340 0.006 0.000 0.319 94 R C -2.593 173.838 176.300 0.218 0.000 0.984 94 R CA -2.072 54.181 56.100 0.254 0.000 0.861 94 R CB 1.107 31.520 30.300 0.189 0.000 1.104 94 R HN 0.083 nan 8.270 nan 0.000 0.451 95 P HA 0.058 nan 4.420 nan 0.000 0.268 95 P C 0.971 178.319 177.300 0.081 0.000 1.205 95 P CA 0.082 63.197 63.100 0.025 0.000 0.771 95 P CB 0.415 32.026 31.700 -0.150 0.000 0.858 96 I N -0.437 120.195 120.570 0.103 0.000 3.578 96 I HA 0.244 4.418 4.170 0.006 0.000 0.295 96 I C 0.001 176.229 176.117 0.184 0.000 1.280 96 I CA 0.636 62.006 61.300 0.116 0.000 1.347 96 I CB -0.144 37.911 38.000 0.093 0.000 1.051 96 I HN 0.155 nan 8.210 nan 0.000 0.460 97 Y N 0.235 120.541 120.300 0.010 0.000 2.689 97 Y HA 0.421 4.975 4.550 0.006 0.000 0.333 97 Y C -0.198 175.709 175.900 0.012 0.000 1.208 97 Y CA -1.360 56.740 58.100 0.000 0.000 1.055 97 Y CB 0.955 39.461 38.460 0.076 0.000 1.304 97 Y HN -0.001 nan 8.280 nan 0.000 0.455 98 H N 1.270 119.984 119.070 -0.593 0.000 2.983 98 H HA 0.373 4.932 4.556 0.006 0.000 0.361 98 H C -0.132 175.153 175.328 -0.072 0.000 1.145 98 H CA 0.243 56.061 56.048 -0.384 0.000 1.404 98 H CB 0.658 30.086 29.762 -0.557 0.000 1.356 98 H HN 0.710 nan 8.280 nan 0.000 0.612 99 A N 2.931 125.778 122.820 0.045 0.000 2.425 99 A HA 0.231 4.555 4.320 0.006 0.000 0.249 99 A C 0.087 177.683 177.584 0.020 0.000 1.084 99 A CA -0.321 51.730 52.037 0.022 0.000 0.781 99 A CB -0.042 18.953 19.000 -0.008 0.000 1.019 99 A HN 0.582 nan 8.150 nan 0.000 0.490 100 I N 3.223 123.799 120.570 0.009 0.000 2.304 100 I HA 0.172 4.345 4.170 0.006 0.000 0.291 100 I C -0.090 175.966 176.117 -0.102 0.000 1.018 100 I CA -0.494 60.749 61.300 -0.096 0.000 1.260 100 I CB 1.214 39.103 38.000 -0.185 0.000 1.390 100 I HN 0.328 nan 8.210 nan 0.000 0.475 101 V N 6.674 126.461 119.914 -0.211 0.000 2.924 101 V HA -0.050 4.073 4.120 0.006 0.000 0.305 101 V C 1.294 177.309 176.094 -0.131 0.000 1.073 101 V CA -0.295 61.860 62.300 -0.243 0.000 1.098 101 V CB 0.846 32.336 31.823 -0.555 0.000 1.000 101 V HN 0.948 nan 8.190 nan 0.000 0.484 102 W N 2.112 123.427 121.300 0.024 0.000 2.308 102 W HA -0.250 4.414 4.660 0.006 0.000 0.301 102 W C 1.384 177.906 176.519 0.005 0.000 1.220 102 W CA 1.513 58.920 57.345 0.104 0.000 1.240 102 W CB -0.787 28.831 29.460 0.264 0.000 1.142 102 W HN 0.656 nan 8.180 nan 0.000 0.521 103 Q N 1.041 120.436 119.800 -0.674 0.000 2.224 103 Q HA -0.076 4.268 4.340 0.006 0.000 0.203 103 Q C 1.403 177.153 176.000 -0.417 0.000 0.970 103 Q CA 0.911 56.272 55.803 -0.737 0.000 0.865 103 Q CB -0.194 27.988 28.738 -0.926 0.000 0.922 103 Q HN 0.088 nan 8.270 nan 0.000 0.445 104 S N 0.393 115.909 115.700 -0.307 0.000 2.552 104 S HA -0.012 4.462 4.470 0.006 0.000 0.289 104 S C 0.800 175.255 174.600 -0.241 0.000 1.304 104 S CA -0.184 57.873 58.200 -0.237 0.000 1.063 104 S CB 0.447 63.472 63.200 -0.291 0.000 0.848 104 S HN 0.181 nan 8.310 nan 0.000 0.499 105 R N 2.734 123.122 120.500 -0.185 0.000 2.359 105 R HA 0.052 4.395 4.340 0.006 0.000 0.231 105 R C 1.926 178.076 176.300 -0.249 0.000 0.913 105 R CA 0.215 56.232 56.100 -0.137 0.000 1.075 105 R CB -0.404 29.894 30.300 -0.003 0.000 1.087 105 R HN 0.887 nan 8.270 nan 0.000 0.515 106 Q N 0.291 119.727 119.800 -0.606 0.000 2.364 106 Q HA -0.080 4.264 4.340 0.006 0.000 0.207 106 Q C 0.692 176.354 176.000 -0.563 0.000 0.970 106 Q CA 1.707 56.877 55.803 -1.054 0.000 0.888 106 Q CB -0.232 27.128 28.738 -2.296 0.000 0.951 106 Q HN 0.103 nan 8.270 nan 0.000 0.469 107 T N -3.141 111.192 114.554 -0.368 0.000 3.235 107 T HA 0.079 4.432 4.350 0.006 0.000 0.251 107 T C 1.348 176.043 174.700 -0.009 0.000 1.060 107 T CA 0.185 62.218 62.100 -0.113 0.000 0.949 107 T CB 0.546 69.355 68.868 -0.097 0.000 1.020 107 T HN 0.159 nan 8.240 nan 0.000 0.564 108 Q N 3.208 123.001 119.800 -0.012 0.000 2.029 108 Q HA -0.205 4.139 4.340 0.006 0.000 0.209 108 Q C 2.420 178.457 176.000 0.062 0.000 0.999 108 Q CA 2.862 58.689 55.803 0.040 0.000 0.857 108 Q CB -0.952 27.822 28.738 0.060 0.000 0.926 108 Q HN 0.730 nan 8.270 nan 0.000 0.415 109 S N -0.765 114.983 115.700 0.080 0.000 2.383 109 S HA -0.158 4.316 4.470 0.006 0.000 0.229 109 S C 2.048 176.685 174.600 0.062 0.000 1.030 109 S CA 1.358 59.604 58.200 0.076 0.000 1.002 109 S CB -0.681 62.571 63.200 0.088 0.000 0.829 109 S HN 0.469 nan 8.310 nan 0.000 0.467 110 I N 1.177 121.786 120.570 0.066 0.000 2.226 110 I HA -0.184 3.990 4.170 0.006 0.000 0.245 110 I C 2.561 178.696 176.117 0.030 0.000 1.100 110 I CA 1.045 62.374 61.300 0.047 0.000 1.374 110 I CB -0.559 37.476 38.000 0.058 0.000 1.057 110 I HN 0.425 nan 8.210 nan 0.000 0.413 111 C N -0.186 119.130 119.300 0.027 0.000 2.446 111 C HA -0.111 4.352 4.460 0.006 0.000 0.277 111 C C 3.153 178.166 174.990 0.038 0.000 1.275 111 C CA 0.993 60.019 59.018 0.013 0.000 1.727 111 C CB -0.916 26.843 27.740 0.032 0.000 2.010 111 C HN 0.469 nan 8.230 nan 0.000 0.486 112 S N 0.657 116.388 115.700 0.053 0.000 2.383 112 S HA -0.159 4.315 4.470 0.006 0.000 0.229 112 S C 1.823 176.459 174.600 0.060 0.000 1.030 112 S CA 1.297 59.532 58.200 0.059 0.000 1.002 112 S CB -0.306 62.929 63.200 0.059 0.000 0.829 112 S HN 0.653 nan 8.310 nan 0.000 0.467 113 E N 1.183 121.418 120.200 0.060 0.000 2.047 113 E HA -0.025 4.329 4.350 0.006 0.000 0.191 113 E C 2.190 178.850 176.600 0.101 0.000 0.987 113 E CA 0.683 57.123 56.400 0.068 0.000 0.799 113 E CB -0.453 29.282 29.700 0.058 0.000 0.752 113 E HN 0.448 nan 8.360 nan 0.000 0.449 114 L N 0.971 122.259 121.223 0.108 0.000 2.083 114 L HA -0.201 4.143 4.340 0.006 0.000 0.209 114 L C 2.480 179.471 176.870 0.202 0.000 1.083 114 L CA 1.302 56.255 54.840 0.188 0.000 0.752 114 L CB -0.294 41.847 42.059 0.138 0.000 0.899 114 L HN 0.053 nan 8.230 nan 0.000 0.433 115 K N -0.363 120.107 120.400 0.118 0.000 2.057 115 K HA -0.203 4.121 4.320 0.006 0.000 0.206 115 K C 2.177 178.821 176.600 0.073 0.000 1.050 115 K CA 1.336 57.681 56.287 0.097 0.000 0.935 115 K CB -0.147 32.397 32.500 0.074 0.000 0.715 115 K HN 0.298 nan 8.250 nan 0.000 0.439 116 Q N 0.769 120.610 119.800 0.068 0.000 2.124 116 Q HA -0.177 4.167 4.340 0.006 0.000 0.202 116 Q C 1.800 177.818 176.000 0.031 0.000 0.977 116 Q CA 1.398 57.228 55.803 0.045 0.000 0.850 116 Q CB 0.074 28.840 28.738 0.046 0.000 0.901 116 Q HN 0.338 nan 8.270 nan 0.000 0.429 117 Q N -1.161 118.679 119.800 0.067 0.000 2.488 117 Q HA 0.025 4.369 4.340 0.006 0.000 0.211 117 Q C 0.648 176.528 176.000 -0.199 0.000 0.967 117 Q CA 0.546 56.372 55.803 0.037 0.000 0.926 117 Q CB 0.488 29.367 28.738 0.236 0.000 0.992 117 Q HN 0.540 nan 8.270 nan 0.000 0.506 118 G N -0.227 108.482 108.800 -0.152 0.000 2.134 118 G HA2 -0.281 3.682 3.960 0.006 0.000 0.209 118 G HA3 -0.281 3.682 3.960 0.006 0.000 0.209 118 G C 0.135 174.857 174.900 -0.296 0.000 0.993 118 G CA -0.181 44.769 45.100 -0.250 0.000 0.669 118 G HN 0.466 nan 8.290 nan 0.000 0.519 119 Y N -0.085 120.280 120.300 0.109 0.000 2.457 119 Y HA 0.320 4.874 4.550 0.006 0.000 0.263 119 Y C 2.203 178.267 175.900 0.275 0.000 1.164 119 Y CA 0.739 58.941 58.100 0.169 0.000 1.274 119 Y CB 0.436 39.038 38.460 0.237 0.000 1.097 119 Y HN 0.472 nan 8.280 nan 0.000 0.523 120 E N 0.963 121.337 120.200 0.290 0.000 2.077 120 E HA -0.249 4.105 4.350 0.006 0.000 0.193 120 E C 2.320 179.048 176.600 0.212 0.000 0.989 120 E CA 1.435 57.986 56.400 0.253 0.000 0.800 120 E CB 0.152 29.927 29.700 0.126 0.000 0.746 120 E HN 0.458 nan 8.360 nan 0.000 0.452 121 Q N 0.370 120.248 119.800 0.130 0.000 2.084 121 Q HA -0.182 4.162 4.340 0.006 0.000 0.202 121 Q C 2.176 178.224 176.000 0.079 0.000 0.978 121 Q CA 2.165 58.014 55.803 0.077 0.000 0.844 121 Q CB -1.298 27.459 28.738 0.033 0.000 0.898 121 Q HN 0.226 nan 8.270 nan 0.000 0.426 122 T N -0.293 114.317 114.554 0.093 0.000 2.684 122 T HA -0.138 4.215 4.350 0.006 0.000 0.267 122 T C 1.578 176.248 174.700 -0.049 0.000 1.036 122 T CA 1.581 63.684 62.100 0.005 0.000 1.148 122 T CB -0.391 68.475 68.868 -0.003 0.000 0.863 122 T HN 0.311 nan 8.240 nan 0.000 0.436 123 F N 1.197 121.171 119.950 0.039 0.000 2.134 123 F HA 0.070 4.601 4.527 0.007 0.000 0.299 123 F C 2.831 178.612 175.800 -0.032 0.000 1.097 123 F CA 1.414 59.414 58.000 -0.001 0.000 1.264 123 F CB -0.255 38.744 39.000 -0.001 0.000 1.001 123 F HN 0.065 nan 8.300 nan 0.000 0.479 124 R N 0.172 120.764 120.500 0.154 0.000 2.073 124 R HA -0.163 4.181 4.340 0.006 0.000 0.234 124 R C 1.730 178.057 176.300 0.046 0.000 1.134 124 R CA 1.719 57.852 56.100 0.054 0.000 0.952 124 R CB -0.617 29.700 30.300 0.030 0.000 0.850 124 R HN 0.240 nan 8.270 nan 0.000 0.433 125 D N 0.332 120.754 120.400 0.035 0.000 2.178 125 D HA -0.103 4.541 4.640 0.006 0.000 0.202 125 D C 1.549 177.889 176.300 0.067 0.000 0.974 125 D CA 1.253 55.262 54.000 0.015 0.000 0.841 125 D CB 0.050 40.829 40.800 -0.036 0.000 0.953 125 D HN 0.222 nan 8.370 nan 0.000 0.478 126 K N -0.559 119.872 120.400 0.052 0.000 2.211 126 K HA 0.023 4.347 4.320 0.006 0.000 0.201 126 K C 1.866 178.506 176.600 0.066 0.000 1.052 126 K CA 1.137 57.467 56.287 0.072 0.000 0.973 126 K CB 0.418 32.893 32.500 -0.042 0.000 0.766 126 K HN 0.170 nan 8.250 nan 0.000 0.466 127 T N -4.352 110.225 114.554 0.039 0.000 2.959 127 T HA 0.212 4.566 4.350 0.006 0.000 0.254 127 T C 1.395 176.065 174.700 -0.050 0.000 1.003 127 T CA 0.492 62.589 62.100 -0.004 0.000 0.950 127 T CB 0.903 69.776 68.868 0.008 0.000 1.090 127 T HN 0.241 nan 8.240 nan 0.000 0.503 128 G N 1.371 110.154 108.800 -0.028 0.000 2.179 128 G HA2 -0.209 3.754 3.960 0.006 0.000 0.260 128 G HA3 -0.209 3.754 3.960 0.006 0.000 0.260 128 G C 0.092 174.921 174.900 -0.119 0.000 0.977 128 G CA 0.588 45.662 45.100 -0.043 0.000 0.641 128 G HN 0.611 nan 8.290 nan 0.000 0.533 129 L N -0.821 120.270 121.223 -0.219 0.000 2.783 129 L HA 0.947 5.291 4.340 0.006 0.000 0.205 129 L C 0.977 177.671 176.870 -0.294 0.000 1.985 129 L CA -0.666 53.906 54.840 -0.445 0.000 2.546 129 L CB 0.415 41.862 42.059 -1.019 0.000 2.829 129 L HN 0.483 nan 8.230 nan 0.000 0.614 130 L N -2.615 118.431 121.223 -0.294 0.000 2.933 130 L HA 0.414 4.757 4.340 0.006 0.000 0.271 130 L C -1.334 175.533 176.870 -0.004 0.000 1.071 130 L CA -0.885 53.890 54.840 -0.108 0.000 0.938 130 L CB 1.881 43.831 42.059 -0.182 0.000 1.534 130 L HN 0.237 nan 8.230 nan 0.000 0.396 131 L N 1.376 122.596 121.223 -0.006 0.000 2.536 131 L HA 0.384 4.727 4.340 0.006 0.000 0.242 131 L C -0.719 176.212 176.870 0.102 0.000 1.280 131 L CA 0.265 55.086 54.840 -0.032 0.000 1.221 131 L CB -0.317 41.676 42.059 -0.111 0.000 1.449 131 L HN 0.576 nan 8.230 nan 0.000 0.405 132 D N 0.224 120.770 120.400 0.243 0.000 2.228 132 D HA 0.314 4.957 4.640 0.006 0.000 0.247 132 D C -1.718 174.694 176.300 0.186 0.000 0.995 132 D CA -1.858 52.308 54.000 0.276 0.000 0.903 132 D CB 2.226 43.297 40.800 0.452 0.000 1.205 132 D HN -0.059 nan 8.370 nan 0.000 0.459 133 P HA -0.122 nan 4.420 nan 0.000 0.228 133 P C 0.721 178.015 177.300 -0.010 0.000 1.151 133 P CA 0.513 63.625 63.100 0.020 0.000 0.770 133 P CB -0.039 31.642 31.700 -0.032 0.000 0.786 134 Y N 0.549 120.692 120.300 -0.261 0.000 2.151 134 Y HA -0.161 4.393 4.550 0.007 0.000 0.284 134 Y C 0.718 176.386 175.900 -0.386 0.000 1.166 134 Y CA 0.502 58.345 58.100 -0.429 0.000 1.163 134 Y CB -1.189 36.885 38.460 -0.644 0.000 0.974 134 Y HN -0.196 nan 8.280 nan 0.000 0.511 135 F N -1.269 118.762 119.950 0.135 0.000 2.370 135 F HA 0.461 4.992 4.527 0.007 0.000 0.319 135 F C 1.613 177.437 175.800 0.040 0.000 1.129 135 F CA -0.292 57.705 58.000 -0.006 0.000 1.109 135 F CB 0.091 39.066 39.000 -0.041 0.000 1.262 135 F HN -0.091 nan 8.300 nan 0.000 0.534 136 A N 1.496 124.471 122.820 0.259 0.000 1.902 136 A HA -0.031 4.293 4.320 0.006 0.000 0.217 136 A C 2.378 180.016 177.584 0.089 0.000 1.181 136 A CA 1.891 54.050 52.037 0.202 0.000 0.623 136 A CB -1.606 17.587 19.000 0.321 0.000 0.818 136 A HN 0.956 nan 8.150 nan 0.000 0.443 137 G N -0.240 108.593 108.800 0.056 0.000 2.513 137 G HA2 -0.334 3.630 3.960 0.006 0.000 0.219 137 G HA3 -0.334 3.630 3.960 0.006 0.000 0.219 137 G C 1.763 176.648 174.900 -0.025 0.000 1.160 137 G CA 2.324 47.408 45.100 -0.028 0.000 0.767 137 G HN 0.790 nan 8.290 nan 0.000 0.571 138 T N -1.111 113.446 114.554 0.005 0.000 2.995 138 T HA 0.076 4.430 4.350 0.006 0.000 0.269 138 T C 2.130 176.853 174.700 0.040 0.000 1.091 138 T CA 1.429 63.535 62.100 0.009 0.000 1.128 138 T CB -0.126 68.741 68.868 -0.000 0.000 0.891 138 T HN 0.392 nan 8.240 nan 0.000 0.492 139 K N 0.812 121.227 120.400 0.025 0.000 2.103 139 K HA 0.068 4.392 4.320 0.006 0.000 0.204 139 K C 2.339 178.985 176.600 0.076 0.000 1.052 139 K CA 1.031 57.332 56.287 0.022 0.000 0.945 139 K CB -0.392 32.115 32.500 0.011 0.000 0.722 139 K HN 0.206 nan 8.250 nan 0.000 0.443 140 V N 2.070 122.003 119.914 0.030 0.000 2.261 140 V HA -0.281 3.843 4.120 0.006 0.000 0.246 140 V C 2.386 178.478 176.094 -0.003 0.000 1.047 140 V CA 1.812 64.106 62.300 -0.010 0.000 1.015 140 V CB -0.468 31.249 31.823 -0.178 0.000 0.642 140 V HN 0.314 nan 8.190 nan 0.000 0.446 141 K N -1.076 119.318 120.400 -0.009 0.000 2.044 141 K HA -0.291 4.032 4.320 0.006 0.000 0.210 141 K C 2.022 178.634 176.600 0.020 0.000 1.049 141 K CA 2.321 58.602 56.287 -0.011 0.000 0.927 141 K CB -0.384 32.111 32.500 -0.009 0.000 0.713 141 K HN 0.547 nan 8.250 nan 0.000 0.443 142 W N 1.317 122.540 121.300 -0.127 0.000 2.317 142 W HA -0.223 4.440 4.660 0.006 0.000 0.318 142 W C 1.657 178.055 176.519 -0.201 0.000 1.227 142 W CA 1.985 59.231 57.345 -0.165 0.000 1.269 142 W CB -0.209 29.128 29.460 -0.204 0.000 1.155 142 W HN 0.055 nan 8.180 nan 0.000 0.484 143 I N 0.214 120.930 120.570 0.243 0.000 2.163 143 I HA -0.375 3.798 4.170 0.006 0.000 0.243 143 I C 2.390 178.449 176.117 -0.097 0.000 1.085 143 I CA 1.524 62.863 61.300 0.065 0.000 1.347 143 I CB -0.851 37.204 38.000 0.093 0.000 1.044 143 I HN 0.013 nan 8.210 nan 0.000 0.408 144 L N 0.084 121.262 121.223 -0.075 0.000 2.131 144 L HA -0.224 4.119 4.340 0.006 0.000 0.210 144 L C 1.854 178.635 176.870 -0.148 0.000 1.092 144 L CA 1.143 55.922 54.840 -0.101 0.000 0.759 144 L CB -0.614 41.394 42.059 -0.086 0.000 0.903 144 L HN 0.286 nan 8.230 nan 0.000 0.435 145 D N -0.754 119.525 120.400 -0.200 0.000 2.271 145 D HA -0.061 4.583 4.640 0.006 0.000 0.206 145 D C 1.713 177.808 176.300 -0.342 0.000 0.967 145 D CA 0.759 54.614 54.000 -0.241 0.000 0.867 145 D CB 0.030 40.689 40.800 -0.235 0.000 0.960 145 D HN 0.291 nan 8.370 nan 0.000 0.509 146 N N -0.198 118.182 118.700 -0.533 0.000 2.294 146 N HA 0.039 4.782 4.740 0.006 0.000 0.186 146 N C -0.108 175.131 175.510 -0.451 0.000 1.107 146 N CA 0.098 52.751 53.050 -0.662 0.000 0.884 146 N CB 1.859 39.503 38.487 -1.405 0.000 1.030 146 N HN -0.032 nan 8.380 nan 0.000 0.482 147 V N 2.259 121.975 119.914 -0.331 0.000 2.406 147 V HA 0.105 4.229 4.120 0.006 0.000 0.272 147 V C 0.549 176.584 176.094 -0.099 0.000 1.043 147 V CA -0.774 61.429 62.300 -0.161 0.000 0.915 147 V CB 1.377 33.147 31.823 -0.088 0.000 0.988 147 V HN 0.128 nan 8.190 nan 0.000 0.466 148 E N 3.739 123.903 120.200 -0.061 0.000 2.465 148 E HA 0.307 4.661 4.350 0.006 0.000 0.260 148 E C 1.338 177.921 176.600 -0.029 0.000 0.980 148 E CA 1.049 57.421 56.400 -0.046 0.000 0.927 148 E CB 0.337 30.021 29.700 -0.026 0.000 0.934 148 E HN 0.991 nan 8.360 nan 0.000 0.459 149 G N 2.914 111.693 108.800 -0.034 0.000 2.212 149 G HA2 -0.418 3.545 3.960 0.006 0.000 0.266 149 G HA3 -0.418 3.545 3.960 0.006 0.000 0.266 149 G C 1.002 175.885 174.900 -0.028 0.000 0.978 149 G CA 0.684 45.770 45.100 -0.024 0.000 0.632 149 G HN 0.797 nan 8.290 nan 0.000 0.537 150 A N 0.331 123.128 122.820 -0.040 0.000 1.902 150 A HA 0.143 4.467 4.320 0.006 0.000 0.217 150 A C 2.190 179.741 177.584 -0.055 0.000 1.181 150 A CA 2.515 54.526 52.037 -0.043 0.000 0.623 150 A CB -0.443 18.526 19.000 -0.052 0.000 0.818 150 A HN 0.733 nan 8.150 nan 0.000 0.443 151 R N 0.428 120.890 120.500 -0.064 0.000 2.083 151 R HA -0.176 4.168 4.340 0.006 0.000 0.237 151 R C 2.065 178.333 176.300 -0.053 0.000 1.137 151 R CA 2.300 58.361 56.100 -0.065 0.000 0.951 151 R CB -0.740 29.518 30.300 -0.069 0.000 0.851 151 R HN 0.692 nan 8.270 nan 0.000 0.434 152 E N 0.174 120.348 120.200 -0.042 0.000 2.085 152 E HA -0.233 4.121 4.350 0.006 0.000 0.194 152 E C 1.630 178.214 176.600 -0.028 0.000 0.994 152 E CA 1.570 57.951 56.400 -0.032 0.000 0.801 152 E CB 0.021 29.706 29.700 -0.024 0.000 0.743 152 E HN 0.373 nan 8.360 nan 0.000 0.453 153 K N 0.091 120.475 120.400 -0.026 0.000 2.057 153 K HA -0.116 4.208 4.320 0.006 0.000 0.207 153 K C 2.179 178.754 176.600 -0.043 0.000 1.049 153 K CA 1.041 57.315 56.287 -0.021 0.000 0.931 153 K CB -0.148 32.344 32.500 -0.013 0.000 0.714 153 K HN 0.131 nan 8.250 nan 0.000 0.440 154 A N 1.878 124.661 122.820 -0.061 0.000 1.858 154 A HA -0.236 4.088 4.320 0.006 0.000 0.216 154 A C 1.953 179.495 177.584 -0.070 0.000 1.190 154 A CA 1.662 53.650 52.037 -0.083 0.000 0.617 154 A CB -0.538 18.408 19.000 -0.090 0.000 0.827 154 A HN 0.298 nan 8.150 nan 0.000 0.443 155 E N -0.642 119.524 120.200 -0.057 0.000 2.130 155 E HA -0.244 4.110 4.350 0.006 0.000 0.196 155 E C 1.689 178.267 176.600 -0.036 0.000 0.998 155 E CA 1.378 57.750 56.400 -0.047 0.000 0.806 155 E CB -0.232 29.445 29.700 -0.040 0.000 0.738 155 E HN 0.631 nan 8.360 nan 0.000 0.459 156 N N -0.803 117.881 118.700 -0.028 0.000 2.515 156 N HA -0.046 4.697 4.740 0.006 0.000 0.185 156 N C 0.714 176.218 175.510 -0.011 0.000 1.109 156 N CA 0.964 54.007 53.050 -0.012 0.000 0.903 156 N CB 0.496 38.984 38.487 0.003 0.000 0.969 156 N HN 0.244 nan 8.380 nan 0.000 0.450 157 G N -0.306 108.472 108.800 -0.038 0.000 2.141 157 G HA2 -0.231 3.733 3.960 0.006 0.000 0.242 157 G HA3 -0.231 3.733 3.960 0.006 0.000 0.242 157 G C 0.470 175.324 174.900 -0.077 0.000 0.982 157 G CA 0.402 45.468 45.100 -0.057 0.000 0.662 157 G HN 0.396 nan 8.290 nan 0.000 0.527 158 D N -0.059 120.307 120.400 -0.055 0.000 2.347 158 D HA 0.154 4.798 4.640 0.006 0.000 0.213 158 D C 1.478 177.675 176.300 -0.171 0.000 0.985 158 D CA 0.594 54.557 54.000 -0.060 0.000 0.879 158 D CB 0.376 41.206 40.800 0.050 0.000 0.919 158 D HN 0.505 nan 8.370 nan 0.000 0.526 159 L N 0.617 121.713 121.223 -0.212 0.000 2.330 159 L HA 0.492 4.836 4.340 0.006 0.000 0.271 159 L C -0.192 176.379 176.870 -0.498 0.000 1.013 159 L CA -0.765 53.880 54.840 -0.325 0.000 0.816 159 L CB 2.124 44.045 42.059 -0.229 0.000 1.287 159 L HN -0.297 nan 8.230 nan 0.000 0.435 160 L N 1.379 122.088 121.223 -0.857 0.000 2.341 160 L HA 0.542 4.886 4.340 0.006 0.000 0.267 160 L C -0.967 175.276 176.870 -1.045 0.000 1.009 160 L CA -0.589 53.579 54.840 -1.120 0.000 0.819 160 L CB 2.449 43.334 42.059 -1.957 0.000 1.323 160 L HN 0.392 nan 8.230 nan 0.000 0.425 161 F N 0.635 120.163 119.950 -0.704 0.000 2.492 161 F HA 0.873 5.404 4.527 0.006 0.000 0.327 161 F C -0.083 175.616 175.800 -0.169 0.000 1.079 161 F CA -0.509 57.257 58.000 -0.389 0.000 0.967 161 F CB 2.060 40.920 39.000 -0.233 0.000 1.169 161 F HN 0.351 nan 8.300 nan 0.000 0.472 162 G N 2.286 110.485 108.800 -1.002 0.000 2.755 162 G HA2 0.466 4.429 3.960 0.006 0.000 0.297 162 G HA3 0.466 4.429 3.960 0.006 0.000 0.297 162 G C -1.074 173.380 174.900 -0.744 0.000 1.441 162 G CA -0.391 44.199 45.100 -0.850 0.000 0.964 162 G HN 0.900 nan 8.290 nan 0.000 0.540 163 T N 0.111 114.338 114.554 -0.545 0.000 2.698 163 T HA 0.266 4.619 4.350 0.006 0.000 0.295 163 T C 1.675 176.383 174.700 0.012 0.000 1.007 163 T CA -0.608 61.431 62.100 -0.101 0.000 0.980 163 T CB 0.657 69.553 68.868 0.046 0.000 1.036 163 T HN 0.188 nan 8.240 nan 0.000 0.526 164 I N 2.039 122.665 120.570 0.094 0.000 2.226 164 I HA -0.153 4.021 4.170 0.006 0.000 0.245 164 I C 2.530 178.735 176.117 0.147 0.000 1.100 164 I CA 1.588 62.987 61.300 0.165 0.000 1.374 164 I CB -1.528 36.584 38.000 0.186 0.000 1.057 164 I HN 0.831 nan 8.210 nan 0.000 0.413 165 D N 0.528 120.974 120.400 0.078 0.000 2.106 165 D HA -0.230 4.414 4.640 0.006 0.000 0.191 165 D C 1.813 178.123 176.300 0.016 0.000 0.997 165 D CA 2.253 56.270 54.000 0.028 0.000 0.834 165 D CB -1.027 39.759 40.800 -0.023 0.000 0.956 165 D HN 0.228 nan 8.370 nan 0.000 0.448 166 T N 0.067 114.635 114.554 0.023 0.000 2.684 166 T HA -0.183 4.171 4.350 0.006 0.000 0.267 166 T C 1.511 176.335 174.700 0.207 0.000 1.036 166 T CA 1.377 63.523 62.100 0.077 0.000 1.148 166 T CB -0.718 68.166 68.868 0.028 0.000 0.863 166 T HN 0.425 nan 8.240 nan 0.000 0.436 167 W N 1.752 123.002 121.300 -0.083 0.000 2.333 167 W HA -0.133 4.531 4.660 0.007 0.000 0.316 167 W C 1.713 178.058 176.519 -0.290 0.000 1.215 167 W CA 0.879 57.987 57.345 -0.395 0.000 1.278 167 W CB -0.450 28.779 29.460 -0.384 0.000 1.154 167 W HN 0.227 nan 8.180 nan 0.000 0.486 168 L N 0.442 121.545 121.223 -0.201 0.000 2.017 168 L HA -0.262 4.081 4.340 0.006 0.000 0.208 168 L C 2.450 179.172 176.870 -0.246 0.000 1.073 168 L CA 1.295 55.966 54.840 -0.282 0.000 0.745 168 L CB -1.349 40.707 42.059 -0.005 0.000 0.894 168 L HN -0.158 nan 8.230 nan 0.000 0.432 169 V N -1.303 118.551 119.914 -0.099 0.000 2.343 169 V HA -0.296 3.828 4.120 0.006 0.000 0.247 169 V C 2.081 178.143 176.094 -0.054 0.000 1.051 169 V CA 1.877 64.141 62.300 -0.061 0.000 1.036 169 V CB -0.581 31.214 31.823 -0.047 0.000 0.654 169 V HN 0.578 nan 8.190 nan 0.000 0.451 170 W N 1.075 122.245 121.300 -0.216 0.000 2.355 170 W HA -0.149 4.515 4.660 0.006 0.000 0.309 170 W C 2.539 178.799 176.519 -0.432 0.000 1.206 170 W CA 1.707 58.938 57.345 -0.190 0.000 1.284 170 W CB -0.049 29.411 29.460 0.001 0.000 1.145 170 W HN -0.011 nan 8.180 nan 0.000 0.502 171 K N -0.080 119.952 120.400 -0.614 0.000 2.026 171 K HA -0.186 4.138 4.320 0.006 0.000 0.208 171 K C 1.919 178.023 176.600 -0.826 0.000 1.048 171 K CA 1.426 57.020 56.287 -1.155 0.000 0.929 171 K CB -1.444 29.597 32.500 -2.432 0.000 0.713 171 K HN 0.247 nan 8.250 nan 0.000 0.439 172 L N 1.812 122.691 121.223 -0.572 0.000 2.083 172 L HA -0.111 4.233 4.340 0.006 0.000 0.209 172 L C 1.995 178.803 176.870 -0.104 0.000 1.083 172 L CA 1.930 56.700 54.840 -0.116 0.000 0.752 172 L CB -0.731 41.340 42.059 0.019 0.000 0.899 172 L HN 0.212 nan 8.230 nan 0.000 0.433 173 S N -0.946 114.638 115.700 -0.193 0.000 2.603 173 S HA 0.239 4.713 4.470 0.006 0.000 0.220 173 S C 1.342 175.783 174.600 -0.265 0.000 0.967 173 S CA 0.141 58.229 58.200 -0.187 0.000 0.920 173 S CB -0.811 62.302 63.200 -0.144 0.000 0.773 173 S HN 0.775 nan 8.310 nan 0.000 0.529 174 G N 2.440 111.044 108.800 -0.327 0.000 2.314 174 G HA2 -0.301 3.663 3.960 0.006 0.000 0.292 174 G HA3 -0.301 3.663 3.960 0.006 0.000 0.292 174 G C 0.324 174.916 174.900 -0.513 0.000 1.059 174 G CA 0.109 44.994 45.100 -0.359 0.000 0.982 174 G HN 0.588 nan 8.290 nan 0.000 0.505 175 K N -3.183 116.665 120.400 -0.921 0.000 3.407 175 K HA -0.330 3.993 4.320 0.006 0.000 0.312 175 K C 1.945 178.233 176.600 -0.520 0.000 1.302 175 K CA 1.550 57.085 56.287 -1.253 0.000 0.931 175 K CB -1.902 30.021 32.500 -0.961 0.000 1.257 175 K HN 1.475 nan 8.250 nan 0.000 0.454 176 A N 0.632 123.261 122.820 -0.319 0.000 2.014 176 A HA 0.339 4.663 4.320 0.006 0.000 0.218 176 A C 0.922 178.502 177.584 -0.006 0.000 1.163 176 A CA 1.293 53.258 52.037 -0.120 0.000 0.652 176 A CB 0.166 19.105 19.000 -0.101 0.000 0.808 176 A HN 0.519 nan 8.150 nan 0.000 0.449 177 A N -0.955 121.882 122.820 0.029 0.000 2.398 177 A HA 0.585 4.909 4.320 0.006 0.000 0.301 177 A C -0.815 176.988 177.584 0.366 0.000 1.041 177 A CA -0.370 51.761 52.037 0.156 0.000 0.711 177 A CB 0.581 19.641 19.000 0.100 0.000 1.240 177 A HN 0.415 nan 8.150 nan 0.000 0.420 178 H N 3.358 122.592 119.070 0.273 0.000 2.530 178 H HA 0.530 5.090 4.556 0.006 0.000 0.246 178 H C -1.344 174.076 175.328 0.152 0.000 1.346 178 H CA -0.385 55.854 56.048 0.318 0.000 1.424 178 H CB 0.243 30.192 29.762 0.312 0.000 1.445 178 H HN 0.722 nan 8.280 nan 0.000 0.511 179 I N 0.531 121.058 120.570 -0.071 0.000 3.074 179 I HA 0.630 4.803 4.170 0.006 0.000 0.310 179 I C -0.808 175.170 176.117 -0.232 0.000 1.153 179 I CA -0.841 60.359 61.300 -0.167 0.000 0.993 179 I CB 2.305 40.206 38.000 -0.166 0.000 1.237 179 I HN 0.220 nan 8.210 nan 0.000 0.443 180 T N 1.161 115.572 114.554 -0.238 0.000 2.864 180 T HA 0.500 4.854 4.350 0.006 0.000 0.299 180 T C -1.672 172.833 174.700 -0.325 0.000 1.166 180 T CA -0.484 61.472 62.100 -0.239 0.000 1.007 180 T CB 1.223 70.022 68.868 -0.115 0.000 1.219 180 T HN 1.038 nan 8.240 nan 0.000 0.506 181 D N 1.150 121.371 120.400 -0.299 0.000 2.437 181 D HA 0.197 4.841 4.640 0.006 0.000 0.259 181 D C 0.759 176.830 176.300 -0.382 0.000 1.118 181 D CA -0.431 53.376 54.000 -0.322 0.000 1.017 181 D CB 0.515 41.226 40.800 -0.147 0.000 1.120 181 D HN 0.560 nan 8.370 nan 0.000 0.541 182 Y N 0.106 120.247 120.300 -0.265 0.000 2.165 182 Y HA -0.224 4.330 4.550 0.006 0.000 0.286 182 Y C 2.957 178.665 175.900 -0.320 0.000 1.155 182 Y CA 1.812 59.683 58.100 -0.382 0.000 1.164 182 Y CB -0.783 37.541 38.460 -0.227 0.000 0.978 182 Y HN 0.505 nan 8.280 nan 0.000 0.513 183 S N 0.003 115.688 115.700 -0.026 0.000 2.348 183 S HA -0.218 4.256 4.470 0.006 0.000 0.221 183 S C 1.921 176.480 174.600 -0.069 0.000 1.033 183 S CA 1.442 59.618 58.200 -0.039 0.000 1.010 183 S CB -0.721 62.482 63.200 0.006 0.000 0.891 183 S HN 0.447 nan 8.310 nan 0.000 0.442 184 N N 2.501 121.151 118.700 -0.083 0.000 2.120 184 N HA 0.004 4.748 4.740 0.006 0.000 0.188 184 N C 2.058 177.531 175.510 -0.061 0.000 1.024 184 N CA 1.505 54.522 53.050 -0.055 0.000 0.852 184 N CB -0.847 37.614 38.487 -0.044 0.000 1.003 184 N HN 0.634 nan 8.380 nan 0.000 0.424 185 A N 0.970 123.658 122.820 -0.220 0.000 1.978 185 A HA -0.155 4.169 4.320 0.006 0.000 0.220 185 A C 2.354 179.805 177.584 -0.221 0.000 1.170 185 A CA 2.024 53.849 52.037 -0.353 0.000 0.636 185 A CB -0.723 17.581 19.000 -1.161 0.000 0.810 185 A HN 0.483 nan 8.150 nan 0.000 0.448 186 S N -0.623 114.969 115.700 -0.179 0.000 2.469 186 S HA -0.103 4.371 4.470 0.006 0.000 0.238 186 S C 1.528 176.149 174.600 0.034 0.000 0.998 186 S CA 0.891 59.111 58.200 0.033 0.000 0.957 186 S CB -0.257 62.954 63.200 0.019 0.000 0.764 186 S HN 0.512 nan 8.310 nan 0.000 0.514 187 R N 1.531 122.053 120.500 0.036 0.000 2.317 187 R HA 0.169 4.513 4.340 0.006 0.000 0.208 187 R C 1.750 178.140 176.300 0.150 0.000 0.914 187 R CA 0.998 57.137 56.100 0.065 0.000 1.060 187 R CB -1.259 29.080 30.300 0.066 0.000 1.015 187 R HN 0.790 nan 8.270 nan 0.000 0.498 188 T N -2.318 112.348 114.554 0.186 0.000 3.065 188 T HA 0.170 4.524 4.350 0.006 0.000 0.252 188 T C 0.796 175.609 174.700 0.188 0.000 1.099 188 T CA -0.315 61.935 62.100 0.250 0.000 1.063 188 T CB 0.130 69.224 68.868 0.376 0.000 0.948 188 T HN 0.012 nan 8.240 nan 0.000 0.506 192 N N 6.451 124.813 118.700 -0.565 0.000 2.406 192 N HA 0.206 4.950 4.740 0.006 0.000 0.251 192 N C 1.019 176.217 175.510 -0.520 0.000 1.069 192 N CA -0.151 52.673 53.050 -0.376 0.000 0.947 192 N CB 0.892 39.219 38.487 -0.267 0.000 1.111 192 N HN 0.813 nan 8.380 nan 0.000 0.497 193 I N 1.212 121.630 120.570 -0.253 0.000 3.111 193 I HA -0.028 4.145 4.170 0.006 0.000 0.272 193 I C 0.853 176.843 176.117 -0.211 0.000 1.268 193 I CA 0.568 61.777 61.300 -0.152 0.000 1.467 193 I CB -0.142 37.810 38.000 -0.080 0.000 1.087 193 I HN 0.408 nan 8.210 nan 0.000 0.467 194 H N 1.878 120.917 119.070 -0.050 0.000 2.418 194 H HA 0.032 4.592 4.556 0.006 0.000 0.300 194 H C 1.077 176.362 175.328 -0.072 0.000 1.041 194 H CA 1.485 57.500 56.048 -0.055 0.000 1.364 194 H CB 0.034 29.737 29.762 -0.098 0.000 1.439 194 H HN 0.565 nan 8.280 nan 0.000 0.540 195 D N 0.569 120.955 120.400 -0.023 0.000 2.340 195 D HA 0.015 4.658 4.640 0.006 0.000 0.217 195 D C 0.525 176.733 176.300 -0.152 0.000 1.081 195 D CA -0.197 53.760 54.000 -0.071 0.000 0.842 195 D CB -0.425 40.333 40.800 -0.070 0.000 0.934 195 D HN 0.167 nan 8.370 nan 0.000 0.511 196 L N 0.323 121.392 121.223 -0.257 0.000 3.677 196 L HA -0.271 4.073 4.340 0.006 0.000 0.464 196 L C -0.336 176.300 176.870 -0.389 0.000 1.278 196 L CA 0.964 55.641 54.840 -0.273 0.000 0.806 196 L CB -1.885 40.178 42.059 0.005 0.000 1.610 196 L HN 0.536 nan 8.230 nan 0.000 0.867 197 E N -1.603 118.056 120.200 -0.902 0.000 2.423 197 E HA 0.378 4.732 4.350 0.006 0.000 0.280 197 E C -0.908 175.318 176.600 -0.624 0.000 1.030 197 E CA -1.159 54.933 56.400 -0.513 0.000 0.812 197 E CB 0.656 30.257 29.700 -0.166 0.000 1.313 197 E HN 0.147 nan 8.360 nan 0.000 0.456 198 W N 1.578 122.873 121.300 -0.008 0.000 2.257 198 W HA 0.112 4.775 4.660 0.006 0.000 0.337 198 W C 0.503 176.978 176.519 -0.073 0.000 1.321 198 W CA 0.175 57.547 57.345 0.045 0.000 1.267 198 W CB 0.437 29.960 29.460 0.104 0.000 1.187 198 W HN 0.339 nan 8.180 nan 0.000 0.565 199 D N 3.202 123.710 120.400 0.182 0.000 2.373 199 D HA 0.006 4.650 4.640 0.006 0.000 0.227 199 D C 0.521 176.835 176.300 0.022 0.000 1.091 199 D CA -0.190 53.828 54.000 0.030 0.000 0.840 199 D CB 1.043 41.816 40.800 -0.045 0.000 1.060 199 D HN 0.398 nan 8.370 nan 0.000 0.502 200 D N 2.747 123.149 120.400 0.003 0.000 2.123 200 D HA -0.205 4.438 4.640 0.006 0.000 0.196 200 D C 1.436 177.699 176.300 -0.063 0.000 0.992 200 D CA 0.984 54.971 54.000 -0.021 0.000 0.833 200 D CB 0.270 41.059 40.800 -0.018 0.000 0.954 200 D HN 0.666 nan 8.370 nan 0.000 0.455 201 E N 0.463 120.608 120.200 -0.092 0.000 2.051 201 E HA -0.141 4.213 4.350 0.006 0.000 0.192 201 E C 2.395 178.872 176.600 -0.205 0.000 0.991 201 E CA 0.539 56.852 56.400 -0.146 0.000 0.799 201 E CB -0.055 29.548 29.700 -0.161 0.000 0.748 201 E HN 0.238 nan 8.360 nan 0.000 0.449 202 L N 0.613 121.708 121.223 -0.213 0.000 2.131 202 L HA -0.179 4.165 4.340 0.006 0.000 0.210 202 L C 2.580 179.410 176.870 -0.067 0.000 1.092 202 L CA 0.671 55.369 54.840 -0.237 0.000 0.759 202 L CB -0.375 41.577 42.059 -0.179 0.000 0.903 202 L HN 0.239 nan 8.230 nan 0.000 0.435 203 L N -0.366 120.824 121.223 -0.056 0.000 2.093 203 L HA -0.180 4.164 4.340 0.006 0.000 0.208 203 L C 2.614 179.439 176.870 -0.074 0.000 1.085 203 L CA 1.109 55.912 54.840 -0.062 0.000 0.755 203 L CB -0.429 41.584 42.059 -0.077 0.000 0.904 203 L HN 0.318 nan 8.230 nan 0.000 0.435 204 E N 0.853 121.000 120.200 -0.088 0.000 2.047 204 E HA -0.208 4.146 4.350 0.006 0.000 0.191 204 E C 2.366 178.907 176.600 -0.099 0.000 0.987 204 E CA 0.996 57.342 56.400 -0.091 0.000 0.799 204 E CB -0.029 29.612 29.700 -0.097 0.000 0.752 204 E HN 0.429 nan 8.360 nan 0.000 0.449 205 L N 0.535 121.678 121.223 -0.133 0.000 2.079 205 L HA -0.184 4.160 4.340 0.006 0.000 0.210 205 L C 2.362 179.227 176.870 -0.009 0.000 1.081 205 L CA 0.874 55.636 54.840 -0.129 0.000 0.752 205 L CB -0.208 41.726 42.059 -0.209 0.000 0.896 205 L HN 0.262 nan 8.230 nan 0.000 0.433 206 L N -0.591 120.647 121.223 0.026 0.000 2.558 206 L HA 0.013 4.357 4.340 0.006 0.000 0.225 206 L C 1.008 177.857 176.870 -0.036 0.000 1.128 206 L CA 0.530 55.381 54.840 0.019 0.000 0.868 206 L CB -0.508 41.572 42.059 0.034 0.000 1.006 206 L HN 0.489 nan 8.230 nan 0.000 0.454 207 T N -3.137 111.385 114.554 -0.052 0.000 4.039 207 T HA -0.167 4.187 4.350 0.006 0.000 0.352 207 T C -0.140 174.508 174.700 -0.086 0.000 0.756 207 T CA 0.145 62.205 62.100 -0.066 0.000 1.923 207 T CB -2.897 65.936 68.868 -0.058 0.000 1.848 207 T HN 0.000 nan 8.240 nan 0.000 0.835 208 V N 1.860 121.711 119.914 -0.105 0.000 2.347 208 V HA 0.514 4.638 4.120 0.006 0.000 0.280 208 V C -1.765 174.241 176.094 -0.147 0.000 1.021 208 V CA -1.894 60.318 62.300 -0.146 0.000 0.847 208 V CB 1.363 33.062 31.823 -0.208 0.000 0.990 208 V HN 0.308 nan 8.190 nan 0.000 0.444 209 P HA 0.173 nan 4.420 nan 0.000 0.271 209 P C 0.647 177.851 177.300 -0.161 0.000 1.216 209 P CA -0.203 62.821 63.100 -0.126 0.000 0.771 209 P CB 0.762 32.397 31.700 -0.109 0.000 0.864 210 K N 2.347 122.661 120.400 -0.143 0.000 2.280 210 K HA -0.126 4.198 4.320 0.006 0.000 0.202 210 K C 0.896 177.400 176.600 -0.159 0.000 1.047 210 K CA 0.608 56.790 56.287 -0.174 0.000 0.942 210 K CB -0.175 32.261 32.500 -0.107 0.000 0.739 210 K HN 0.597 nan 8.250 nan 0.000 0.457 214 P HA 0.214 nan 4.420 nan 0.000 0.277 214 P C -1.055 176.335 177.300 0.151 0.000 1.271 214 P CA -0.332 62.544 63.100 -0.372 0.000 0.795 214 P CB 0.746 32.034 31.700 -0.686 0.000 1.101 215 E N -0.519 119.735 120.200 0.091 0.000 2.301 215 E HA 0.302 4.656 4.350 0.006 0.000 0.275 215 E C -0.548 176.073 176.600 0.035 0.000 1.030 215 E CA -0.846 55.647 56.400 0.154 0.000 0.852 215 E CB 1.057 30.816 29.700 0.098 0.000 1.060 215 E HN 0.139 nan 8.360 nan 0.000 0.401 216 V N 4.328 124.216 119.914 -0.043 0.000 2.465 216 V HA 0.229 4.353 4.120 0.006 0.000 0.279 216 V C 0.291 176.152 176.094 -0.388 0.000 1.045 216 V CA -0.364 61.740 62.300 -0.326 0.000 0.938 216 V CB 0.854 32.338 31.823 -0.565 0.000 0.986 216 V HN 0.550 nan 8.190 nan 0.000 0.467 217 K N 2.331 122.436 120.400 -0.491 0.000 2.349 217 K HA 0.807 5.131 4.320 0.006 0.000 0.243 217 K C -0.082 176.173 176.600 -0.576 0.000 1.058 217 K CA -0.731 55.336 56.287 -0.367 0.000 0.871 217 K CB 2.038 34.547 32.500 0.015 0.000 1.337 217 K HN 0.657 nan 8.250 nan 0.000 0.469 218 A N 0.372 123.083 122.820 -0.181 0.000 2.386 218 A HA 0.181 4.504 4.320 0.006 0.000 0.246 218 A C 0.851 178.489 177.584 0.090 0.000 1.089 218 A CA 0.069 52.125 52.037 0.032 0.000 0.790 218 A CB 0.007 19.085 19.000 0.131 0.000 1.042 218 A HN 0.611 nan 8.150 nan 0.000 0.497 219 S N -0.283 115.484 115.700 0.110 0.000 2.522 219 S HA 0.082 4.556 4.470 0.006 0.000 0.227 219 S C 0.770 175.407 174.600 0.061 0.000 0.986 219 S CA 1.067 59.322 58.200 0.091 0.000 0.929 219 S CB -0.063 63.154 63.200 0.030 0.000 0.769 219 S HN 0.730 nan 8.310 nan 0.000 0.529 220 S N 1.300 117.001 115.700 0.002 0.000 2.652 220 S HA 0.472 4.946 4.470 0.006 0.000 0.252 220 S C -1.015 173.494 174.600 -0.151 0.000 1.219 220 S CA -0.607 57.549 58.200 -0.074 0.000 1.151 220 S CB 0.433 63.593 63.200 -0.066 0.000 1.080 220 S HN 0.432 nan 8.310 nan 0.000 0.481 221 E N 3.024 122.997 120.200 -0.379 0.000 2.388 221 E HA 0.292 4.646 4.350 0.006 0.000 0.282 221 E C -1.619 174.504 176.600 -0.794 0.000 1.026 221 E CA -0.741 55.370 56.400 -0.482 0.000 0.820 221 E CB 1.311 30.769 29.700 -0.404 0.000 1.226 221 E HN 0.338 nan 8.360 nan 0.000 0.432 222 V N 5.132 124.776 119.914 -0.450 0.000 2.421 222 V HA 0.039 4.163 4.120 0.006 0.000 0.271 222 V C 0.203 176.092 176.094 -0.342 0.000 1.031 222 V CA 0.497 62.583 62.300 -0.356 0.000 1.032 222 V CB -0.256 31.463 31.823 -0.173 0.000 1.009 222 V HN 0.663 nan 8.190 nan 0.000 0.477 223 Y N 3.548 123.826 120.300 -0.037 0.000 2.490 223 Y HA 0.450 5.004 4.550 0.006 0.000 0.285 223 Y C 1.536 177.419 175.900 -0.028 0.000 1.117 223 Y CA 0.660 58.742 58.100 -0.030 0.000 1.262 223 Y CB 0.461 38.904 38.460 -0.029 0.000 1.043 223 Y HN 0.779 nan 8.280 nan 0.000 0.553 224 G N -0.588 108.262 108.800 0.083 0.000 2.336 224 G HA2 0.373 4.336 3.960 0.006 0.000 0.286 224 G HA3 0.373 4.336 3.960 0.006 0.000 0.286 224 G C -1.765 173.125 174.900 -0.017 0.000 1.269 224 G CA -1.111 44.004 45.100 0.025 0.000 0.873 224 G HN -0.098 nan 8.290 nan 0.000 0.494 225 K N -0.130 120.242 120.400 -0.046 0.000 2.482 225 K HA 0.635 4.959 4.320 0.006 0.000 0.257 225 K C -0.148 176.391 176.600 -0.102 0.000 0.969 225 K CA -0.583 55.657 56.287 -0.080 0.000 0.842 225 K CB 2.095 34.548 32.500 -0.077 0.000 1.359 225 K HN 0.859 nan 8.250 nan 0.000 0.441 226 T N -0.596 113.878 114.554 -0.133 0.000 2.946 226 T HA 0.128 4.481 4.350 0.006 0.000 0.311 226 T C 0.447 175.066 174.700 -0.134 0.000 1.063 226 T CA -0.544 61.481 62.100 -0.125 0.000 1.139 226 T CB 0.280 69.055 68.868 -0.154 0.000 0.994 226 T HN 0.413 nan 8.240 nan 0.000 0.547 227 I N 3.226 123.684 120.570 -0.186 0.000 2.588 227 I HA 0.124 4.298 4.170 0.006 0.000 0.283 227 I C 1.498 177.395 176.117 -0.367 0.000 1.119 227 I CA -0.423 60.676 61.300 -0.336 0.000 1.419 227 I CB 0.697 38.369 38.000 -0.546 0.000 1.394 227 I HN 0.891 nan 8.210 nan 0.000 0.562 228 D N 6.164 126.384 120.400 -0.300 0.000 2.133 228 D HA -0.338 4.305 4.640 0.006 0.000 0.195 228 D C 1.532 177.735 176.300 -0.162 0.000 0.997 228 D CA 2.454 56.359 54.000 -0.158 0.000 0.840 228 D CB -0.983 39.780 40.800 -0.062 0.000 0.947 228 D HN 0.759 nan 8.370 nan 0.000 0.452 229 Y N -1.439 118.775 120.300 -0.144 0.000 2.571 229 Y HA 0.125 4.679 4.550 0.006 0.000 0.294 229 Y C 1.533 177.290 175.900 -0.239 0.000 1.141 229 Y CA 0.664 58.645 58.100 -0.199 0.000 1.308 229 Y CB -0.628 37.697 38.460 -0.225 0.000 1.002 229 Y HN 0.038 nan 8.280 nan 0.000 0.551 230 H N -1.007 117.941 119.070 -0.203 0.000 2.551 230 H HA 0.186 4.746 4.556 0.006 0.000 0.271 230 H C -0.599 174.570 175.328 -0.265 0.000 0.984 230 H CA -0.338 55.631 56.048 -0.133 0.000 1.164 230 H CB 0.168 29.930 29.762 0.001 0.000 1.437 230 H HN 0.467 nan 8.280 nan 0.000 0.550 231 F N 0.571 120.263 119.950 -0.430 0.000 2.520 231 F HA 0.135 4.666 4.527 0.006 0.000 0.371 231 F C -0.700 174.796 175.800 -0.506 0.000 1.540 231 F CA -0.771 56.847 58.000 -0.637 0.000 1.091 231 F CB -0.251 38.618 39.000 -0.219 0.000 1.488 231 F HN -0.117 nan 8.300 nan 0.000 0.538 232 Y N -0.517 119.731 120.300 -0.088 0.000 3.305 232 Y HA -0.176 4.378 4.550 0.006 0.000 0.212 232 Y C 1.456 177.352 175.900 -0.008 0.000 1.248 232 Y CA 0.430 58.473 58.100 -0.095 0.000 1.359 232 Y CB -1.854 36.468 38.460 -0.229 0.000 1.407 232 Y HN 0.641 nan 8.280 nan 0.000 0.572 233 G N -1.969 106.859 108.800 0.047 0.000 2.179 233 G HA2 -0.277 3.686 3.960 0.006 0.000 0.260 233 G HA3 -0.277 3.686 3.960 0.006 0.000 0.260 233 G C 0.145 175.090 174.900 0.075 0.000 0.977 233 G CA 0.347 45.483 45.100 0.059 0.000 0.641 233 G HN 0.470 nan 8.290 nan 0.000 0.533 234 Q N 0.136 120.016 119.800 0.134 0.000 2.215 234 Q HA 0.563 4.906 4.340 0.006 0.000 0.256 234 Q C -0.235 175.819 176.000 0.090 0.000 0.972 234 Q CA -0.371 55.522 55.803 0.150 0.000 0.889 234 Q CB 1.281 30.188 28.738 0.282 0.000 1.281 234 Q HN 0.573 nan 8.270 nan 0.000 0.456 235 E N 1.016 121.232 120.200 0.026 0.000 2.376 235 E HA 0.323 4.676 4.350 0.006 0.000 0.236 235 E C -0.914 175.647 176.600 -0.066 0.000 0.962 235 E CA -0.246 56.132 56.400 -0.037 0.000 0.768 235 E CB 1.283 30.959 29.700 -0.039 0.000 1.236 235 E HN 0.152 nan 8.360 nan 0.000 0.431 236 V N 3.766 123.595 119.914 -0.141 0.000 2.509 236 V HA 0.247 4.371 4.120 0.006 0.000 0.284 236 V C -2.110 173.873 176.094 -0.185 0.000 1.047 236 V CA -2.275 59.905 62.300 -0.200 0.000 0.952 236 V CB 1.187 32.761 31.823 -0.415 0.000 0.988 236 V HN 0.445 nan 8.190 nan 0.000 0.469 237 P HA 0.201 nan 4.420 nan 0.000 0.267 237 P C -0.541 176.690 177.300 -0.114 0.000 1.205 237 P CA 0.208 63.239 63.100 -0.113 0.000 0.765 237 P CB 0.280 31.918 31.700 -0.103 0.000 0.828 238 I N 2.671 123.203 120.570 -0.063 0.000 2.297 238 I HA 0.368 4.542 4.170 0.006 0.000 0.291 238 I C 0.982 177.131 176.117 0.054 0.000 1.033 238 I CA 0.063 61.369 61.300 0.009 0.000 1.253 238 I CB 0.899 38.931 38.000 0.053 0.000 1.396 238 I HN 0.357 nan 8.210 nan 0.000 0.476 239 A N 4.928 127.755 122.820 0.010 0.000 2.628 239 A HA 0.627 4.950 4.320 0.006 0.000 0.267 239 A C 0.556 178.095 177.584 -0.075 0.000 1.159 239 A CA -0.093 51.857 52.037 -0.146 0.000 0.972 239 A CB 0.460 19.375 19.000 -0.141 0.000 1.211 239 A HN 0.698 nan 8.150 nan 0.000 0.576 240 G N -0.372 108.522 108.800 0.156 0.000 2.741 240 G HA2 0.541 4.505 3.960 0.006 0.000 0.293 240 G HA3 0.541 4.505 3.960 0.006 0.000 0.293 240 G C -1.664 173.379 174.900 0.239 0.000 1.457 240 G CA -0.343 44.862 45.100 0.175 0.000 1.098 240 G HN 0.425 nan 8.290 nan 0.000 0.536 241 V N 0.831 120.871 119.914 0.211 0.000 2.668 241 V HA 0.881 5.005 4.120 0.006 0.000 0.304 241 V C -0.070 176.033 176.094 0.015 0.000 1.071 241 V CA -0.187 62.146 62.300 0.056 0.000 0.894 241 V CB 1.326 33.072 31.823 -0.128 0.000 1.008 241 V HN 1.491 nan 8.190 nan 0.000 0.425 242 A N 3.173 125.998 122.820 0.008 0.000 2.606 242 A HA 0.904 5.228 4.320 0.006 0.000 0.293 242 A C -0.006 177.586 177.584 0.013 0.000 1.082 242 A CA -0.117 51.923 52.037 0.005 0.000 0.685 242 A CB 1.545 20.548 19.000 0.005 0.000 1.284 242 A HN 1.326 nan 8.150 nan 0.000 0.408 243 G N 0.217 109.021 108.800 0.007 0.000 2.491 243 G HA2 0.351 4.315 3.960 0.006 0.000 0.238 243 G HA3 0.351 4.315 3.960 0.006 0.000 0.238 243 G C 0.511 175.415 174.900 0.007 0.000 1.277 243 G CA 0.588 45.685 45.100 -0.005 0.000 0.851 243 G HN 0.913 nan 8.290 nan 0.000 0.573 244 D N 0.943 121.338 120.400 -0.007 0.000 2.104 244 D HA -0.203 4.441 4.640 0.006 0.000 0.194 244 D C 1.883 178.194 176.300 0.018 0.000 0.994 244 D CA 1.374 55.386 54.000 0.020 0.000 0.830 244 D CB -0.202 40.617 40.800 0.031 0.000 0.959 244 D HN 0.362 nan 8.370 nan 0.000 0.452 245 Q N 0.012 119.777 119.800 -0.059 0.000 2.119 245 Q HA -0.105 4.239 4.340 0.006 0.000 0.201 245 Q C 2.306 178.342 176.000 0.059 0.000 0.972 245 Q CA 1.243 57.033 55.803 -0.021 0.000 0.847 245 Q CB -0.444 28.214 28.738 -0.135 0.000 0.903 245 Q HN 0.470 nan 8.270 nan 0.000 0.433 246 Q N 0.513 120.349 119.800 0.061 0.000 2.079 246 Q HA -0.025 4.318 4.340 0.006 0.000 0.200 246 Q C 2.038 178.148 176.000 0.184 0.000 0.974 246 Q CA 1.660 57.544 55.803 0.133 0.000 0.840 246 Q CB -0.441 28.364 28.738 0.113 0.000 0.898 246 Q HN 0.434 nan 8.270 nan 0.000 0.430 247 A N 0.539 123.437 122.820 0.130 0.000 1.933 247 A HA -0.130 4.194 4.320 0.006 0.000 0.218 247 A C 2.236 179.931 177.584 0.185 0.000 1.175 247 A CA 1.688 53.812 52.037 0.146 0.000 0.628 247 A CB -0.935 18.132 19.000 0.112 0.000 0.814 247 A HN 0.389 nan 8.150 nan 0.000 0.444 248 A N -0.603 122.307 122.820 0.150 0.000 1.930 248 A HA 0.006 4.329 4.320 0.006 0.000 0.217 248 A C 2.114 179.775 177.584 0.129 0.000 1.175 248 A CA 1.612 53.733 52.037 0.140 0.000 0.627 248 A CB -0.565 18.513 19.000 0.130 0.000 0.815 248 A HN 0.644 nan 8.150 nan 0.000 0.443 249 L N -1.708 119.605 121.223 0.151 0.000 2.017 249 L HA -0.103 4.241 4.340 0.006 0.000 0.208 249 L C 2.199 179.133 176.870 0.107 0.000 1.073 249 L CA 2.195 57.115 54.840 0.133 0.000 0.745 249 L CB -0.658 41.521 42.059 0.200 0.000 0.894 249 L HN 0.405 nan 8.230 nan 0.000 0.432 250 F N 0.232 120.210 119.950 0.046 0.000 2.134 250 F HA -0.034 4.497 4.527 0.006 0.000 0.299 250 F C 2.204 177.953 175.800 -0.086 0.000 1.097 250 F CA 1.629 59.630 58.000 0.003 0.000 1.264 250 F CB -0.790 38.184 39.000 -0.044 0.000 1.001 250 F HN 0.140 nan 8.300 nan 0.000 0.479 251 G N -1.046 107.808 108.800 0.089 0.000 2.509 251 G HA2 -0.154 3.810 3.960 0.006 0.000 0.218 251 G HA3 -0.154 3.810 3.960 0.006 0.000 0.218 251 G C 1.326 176.176 174.900 -0.082 0.000 1.124 251 G CA 0.242 45.330 45.100 -0.020 0.000 0.776 251 G HN 0.325 nan 8.290 nan 0.000 0.547 252 Q N -0.514 119.215 119.800 -0.119 0.000 2.280 252 Q HA 0.375 4.719 4.340 0.006 0.000 0.201 252 Q C 1.475 177.195 176.000 -0.467 0.000 0.890 252 Q CA 0.401 56.119 55.803 -0.142 0.000 0.947 252 Q CB 0.469 29.163 28.738 -0.074 0.000 1.081 252 Q HN 0.507 nan 8.270 nan 0.000 0.502 253 A N -0.135 122.248 122.820 -0.728 0.000 2.860 253 A HA -0.203 4.121 4.320 0.006 0.000 0.267 253 A C 0.505 177.281 177.584 -1.348 0.000 1.421 253 A CA 0.654 51.875 52.037 -1.360 0.000 0.831 253 A CB -2.484 16.008 19.000 -0.846 0.000 1.041 253 A HN 0.441 nan 8.150 nan 0.000 0.623 254 C N 0.506 119.292 119.300 -0.856 0.000 2.615 254 C HA 0.463 4.926 4.460 0.006 0.000 0.503 254 C C 1.465 176.322 174.990 -0.221 0.000 1.039 254 C CA 0.378 59.135 59.018 -0.435 0.000 1.226 254 C CB -2.423 25.203 27.740 -0.189 0.000 1.447 254 C HN 0.550 nan 8.230 nan 0.000 0.572 255 F N -0.089 119.841 119.950 -0.033 0.000 2.698 255 F HA 0.117 4.648 4.527 0.006 0.000 0.295 255 F C 1.427 177.278 175.800 0.084 0.000 1.124 255 F CA 0.173 58.216 58.000 0.073 0.000 1.426 255 F CB 0.263 39.245 39.000 -0.031 0.000 1.120 255 F HN 0.334 nan 8.300 nan 0.000 0.583 256 E N 0.814 121.115 120.200 0.169 0.000 2.232 256 E HA 0.244 4.597 4.350 0.006 0.000 0.264 256 E C -0.454 176.180 176.600 0.056 0.000 0.973 256 E CA -1.037 55.426 56.400 0.105 0.000 0.849 256 E CB 1.013 30.752 29.700 0.066 0.000 1.198 256 E HN 0.015 nan 8.360 nan 0.000 0.407 257 R N 0.034 120.561 120.500 0.045 0.000 2.480 257 R HA 0.134 4.477 4.340 0.006 0.000 0.303 257 R C 0.825 177.132 176.300 0.011 0.000 0.985 257 R CA 1.503 57.620 56.100 0.029 0.000 1.051 257 R CB -0.425 29.890 30.300 0.025 0.000 0.935 257 R HN 0.813 nan 8.270 nan 0.000 0.410 258 G N 3.217 112.021 108.800 0.007 0.000 2.234 258 G HA2 -0.224 3.740 3.960 0.006 0.000 0.235 258 G HA3 -0.224 3.740 3.960 0.006 0.000 0.235 258 G C -0.400 174.487 174.900 -0.022 0.000 0.997 258 G CA 0.070 45.166 45.100 -0.007 0.000 0.623 258 G HN 0.661 nan 8.290 nan 0.000 0.514 259 D N 0.728 121.109 120.400 -0.031 0.000 2.424 259 D HA 0.503 5.147 4.640 0.006 0.000 0.244 259 D C 0.426 176.697 176.300 -0.049 0.000 1.134 259 D CA 0.490 54.449 54.000 -0.068 0.000 0.881 259 D CB 1.852 42.589 40.800 -0.105 0.000 1.191 259 D HN 0.329 nan 8.370 nan 0.000 0.445 260 V N 1.887 121.765 119.914 -0.061 0.000 3.049 260 V HA 0.580 4.704 4.120 0.006 0.000 0.309 260 V C -0.363 175.710 176.094 -0.035 0.000 1.148 260 V CA -0.970 61.312 62.300 -0.031 0.000 0.990 260 V CB 2.424 34.235 31.823 -0.019 0.000 1.039 260 V HN 0.621 nan 8.190 nan 0.000 0.430 261 K N 1.348 121.745 120.400 -0.005 0.000 2.509 261 K HA 0.742 5.066 4.320 0.006 0.000 0.266 261 K C -1.196 175.413 176.600 0.015 0.000 0.987 261 K CA -0.759 55.537 56.287 0.014 0.000 0.868 261 K CB 1.719 34.236 32.500 0.030 0.000 1.421 261 K HN 0.494 nan 8.250 nan 0.000 0.444 262 N N -0.638 118.065 118.700 0.006 0.000 2.238 262 N HA 0.537 5.281 4.740 0.006 0.000 0.302 262 N C -1.635 173.838 175.510 -0.062 0.000 1.072 262 N CA -0.424 52.574 53.050 -0.088 0.000 0.792 262 N CB 2.344 40.688 38.487 -0.238 0.000 1.425 262 N HN 0.664 nan 8.380 nan 0.000 0.478 263 T N 2.729 117.240 114.554 -0.071 0.000 2.792 263 T HA 0.330 4.683 4.350 0.006 0.000 0.280 263 T C -1.201 173.475 174.700 -0.040 0.000 0.990 263 T CA -0.153 61.982 62.100 0.059 0.000 0.960 263 T CB 0.188 69.154 68.868 0.164 0.000 0.939 263 T HN 0.295 nan 8.240 nan 0.000 0.439 264 Y N 2.163 122.526 120.300 0.105 0.000 2.593 264 Y HA 0.586 5.140 4.550 0.006 0.000 0.331 264 Y C 0.904 176.883 175.900 0.132 0.000 0.986 264 Y CA -0.517 57.633 58.100 0.083 0.000 1.262 264 Y CB 0.947 39.430 38.460 0.039 0.000 1.098 264 Y HN 0.854 nan 8.280 nan 0.000 0.506 265 G N 0.455 109.427 108.800 0.285 0.000 3.234 265 G HA2 0.135 4.099 3.960 0.006 0.000 0.159 265 G HA3 0.135 4.099 3.960 0.006 0.000 0.159 265 G C 0.816 175.900 174.900 0.307 0.000 1.175 265 G CA -0.294 44.982 45.100 0.293 0.000 0.900 265 G HN 0.324 nan 8.290 nan 0.000 0.621 266 T N 0.317 115.094 114.554 0.372 0.000 2.684 266 T HA 0.080 4.434 4.350 0.006 0.000 0.267 266 T C 1.247 176.212 174.700 0.442 0.000 1.036 266 T CA 1.680 64.029 62.100 0.415 0.000 1.148 266 T CB -0.494 68.690 68.868 0.527 0.000 0.863 266 T HN 0.672 nan 8.240 nan 0.000 0.436 267 G N -0.821 108.304 108.800 0.541 0.000 2.667 267 G HA2 0.589 4.553 3.960 0.006 0.000 0.310 267 G HA3 0.589 4.553 3.960 0.006 0.000 0.310 267 G C -0.623 174.228 174.900 -0.082 0.000 1.259 267 G CA -0.409 44.868 45.100 0.294 0.000 1.019 267 G HN 0.412 nan 8.290 nan 0.000 0.496 268 G N -0.937 107.477 108.800 -0.644 0.000 2.487 268 G HA2 0.633 4.597 3.960 0.006 0.000 0.314 268 G HA3 0.633 4.597 3.960 0.006 0.000 0.314 268 G C -1.266 173.031 174.900 -1.005 0.000 1.267 268 G CA -0.377 44.360 45.100 -0.606 0.000 0.937 268 G HN 0.315 nan 8.290 nan 0.000 0.481 274 T N 0.182 114.762 114.554 0.043 0.000 3.214 274 T HA 0.498 4.852 4.350 0.006 0.000 0.264 274 T C 1.005 175.738 174.700 0.056 0.000 1.012 274 T CA 0.669 62.798 62.100 0.047 0.000 0.901 274 T CB -0.247 68.650 68.868 0.048 0.000 1.070 274 T HN 0.989 nan 8.240 nan 0.000 0.561 275 G N 3.004 111.834 108.800 0.050 0.000 2.552 275 G HA2 -0.321 3.642 3.960 0.006 0.000 0.265 275 G HA3 -0.321 3.642 3.960 0.006 0.000 0.265 275 G C 0.265 175.213 174.900 0.081 0.000 1.234 275 G CA 0.235 45.367 45.100 0.054 0.000 0.944 275 G HN 0.644 nan 8.290 nan 0.000 0.568 276 D N 0.900 121.351 120.400 0.085 0.000 2.336 276 D HA 0.196 4.840 4.640 0.006 0.000 0.229 276 D C 0.739 177.154 176.300 0.193 0.000 1.061 276 D CA 0.772 54.849 54.000 0.128 0.000 0.875 276 D CB 0.056 40.897 40.800 0.069 0.000 0.904 276 D HN 0.644 nan 8.370 nan 0.000 0.525 277 K N -0.074 120.397 120.400 0.118 0.000 2.371 277 K HA 0.686 5.010 4.320 0.006 0.000 0.251 277 K C -0.888 175.544 176.600 -0.279 0.000 0.934 277 K CA -1.001 55.234 56.287 -0.086 0.000 0.798 277 K CB 2.524 34.986 32.500 -0.063 0.000 1.204 277 K HN 0.018 nan 8.250 nan 0.000 0.427 278 A N 2.010 124.413 122.820 -0.695 0.000 2.366 278 A HA 0.416 4.740 4.320 0.006 0.000 0.272 278 A C -0.377 177.083 177.584 -0.207 0.000 1.135 278 A CA -0.440 51.228 52.037 -0.616 0.000 0.804 278 A CB 0.384 18.906 19.000 -0.798 0.000 1.064 278 A HN 0.410 nan 8.150 nan 0.000 0.499 279 V N 3.520 123.374 119.914 -0.100 0.000 2.417 279 V HA 0.292 4.416 4.120 0.006 0.000 0.291 279 V C 0.423 176.508 176.094 -0.016 0.000 1.024 279 V CA -0.709 61.565 62.300 -0.042 0.000 0.861 279 V CB 1.499 33.313 31.823 -0.015 0.000 0.985 279 V HN 0.988 nan 8.190 nan 0.000 0.436 280 K N 2.601 122.993 120.400 -0.012 0.000 2.237 280 K HA 0.442 4.766 4.320 0.006 0.000 0.270 280 K C -0.020 176.586 176.600 0.010 0.000 1.015 280 K CA -0.057 56.231 56.287 0.001 0.000 0.949 280 K CB 1.002 33.496 32.500 -0.010 0.000 0.976 280 K HN 0.721 nan 8.250 nan 0.000 0.472 281 S N 2.119 117.830 115.700 0.019 0.000 2.501 281 S HA 0.227 4.701 4.470 0.006 0.000 0.301 281 S C -0.022 174.595 174.600 0.028 0.000 1.096 281 S CA -0.675 57.544 58.200 0.031 0.000 1.063 281 S CB 1.228 64.461 63.200 0.055 0.000 1.042 281 S HN 0.707 nan 8.310 nan 0.000 0.494 282 E N 2.255 122.473 120.200 0.030 0.000 2.473 282 E HA 0.191 4.545 4.350 0.006 0.000 0.204 282 E C 0.330 176.956 176.600 0.043 0.000 0.994 282 E CA 0.226 56.644 56.400 0.030 0.000 0.945 282 E CB 0.583 30.295 29.700 0.020 0.000 0.990 282 E HN 0.517 nan 8.360 nan 0.000 0.493 283 S N -0.169 115.563 115.700 0.053 0.000 2.588 283 S HA 0.374 4.848 4.470 0.006 0.000 0.245 283 S C 1.038 175.695 174.600 0.095 0.000 1.021 283 S CA 0.209 58.443 58.200 0.058 0.000 1.006 283 S CB 0.946 64.169 63.200 0.038 0.000 0.830 283 S HN 0.336 nan 8.310 nan 0.000 0.468 284 G N 1.545 110.436 108.800 0.151 0.000 2.131 284 G HA2 -0.204 3.760 3.960 0.006 0.000 0.223 284 G HA3 -0.204 3.760 3.960 0.006 0.000 0.223 284 G C -0.132 175.005 174.900 0.395 0.000 0.990 284 G CA -0.375 44.915 45.100 0.316 0.000 0.671 284 G HN 0.463 nan 8.290 nan 0.000 0.521 285 L N 0.143 121.500 121.223 0.224 0.000 2.379 285 L HA 0.688 5.031 4.340 0.006 0.000 0.269 285 L C 1.038 178.020 176.870 0.185 0.000 1.084 285 L CA -1.102 53.873 54.840 0.226 0.000 0.802 285 L CB 1.126 43.271 42.059 0.143 0.000 1.175 285 L HN 0.016 nan 8.230 nan 0.000 0.448 286 L N 0.842 122.200 121.223 0.224 0.000 2.357 286 L HA 0.410 4.754 4.340 0.006 0.000 0.273 286 L C -0.003 176.928 176.870 0.102 0.000 1.080 286 L CA -0.394 54.534 54.840 0.147 0.000 0.803 286 L CB 1.347 43.545 42.059 0.231 0.000 1.174 286 L HN 0.549 nan 8.230 nan 0.000 0.443 287 T N 0.872 115.455 114.554 0.049 0.000 2.749 287 T HA 0.447 4.801 4.350 0.006 0.000 0.287 287 T C -0.070 174.659 174.700 0.048 0.000 0.970 287 T CA -0.244 61.883 62.100 0.046 0.000 0.980 287 T CB 1.412 70.289 68.868 0.015 0.000 0.924 287 T HN 0.660 nan 8.240 nan 0.000 0.456 288 T N 2.322 116.930 114.554 0.089 0.000 2.812 288 T HA 0.637 4.991 4.350 0.006 0.000 0.294 288 T C -1.016 173.733 174.700 0.083 0.000 1.159 288 T CA -0.689 61.456 62.100 0.075 0.000 1.008 288 T CB 0.876 69.781 68.868 0.061 0.000 1.289 288 T HN 0.449 nan 8.240 nan 0.000 0.514 289 I N 2.654 123.216 120.570 -0.012 0.000 2.342 289 I HA 0.395 4.569 4.170 0.006 0.000 0.291 289 I C 1.359 177.387 176.117 -0.147 0.000 1.010 289 I CA -0.539 60.651 61.300 -0.182 0.000 1.308 289 I CB 1.608 39.480 38.000 -0.213 0.000 1.400 289 I HN 0.848 nan 8.210 nan 0.000 0.488 290 A N 7.221 129.886 122.820 -0.259 0.000 1.855 290 A HA 0.068 4.391 4.320 0.006 0.000 0.213 290 A C 0.283 177.810 177.584 -0.095 0.000 1.195 290 A CA 1.363 53.270 52.037 -0.217 0.000 0.610 290 A CB 0.005 18.733 19.000 -0.452 0.000 0.837 290 A HN 0.785 nan 8.150 nan 0.000 0.444 291 Y N -5.147 115.122 120.300 -0.051 0.000 2.810 291 Y HA 0.541 5.095 4.550 0.006 0.000 0.355 291 Y C -0.374 175.500 175.900 -0.044 0.000 1.211 291 Y CA -1.129 56.946 58.100 -0.042 0.000 1.112 291 Y CB 0.329 38.742 38.460 -0.078 0.000 1.383 291 Y HN 0.289 nan 8.280 nan 0.000 0.458 292 G N 1.486 110.453 108.800 0.278 0.000 2.574 292 G HA2 0.678 4.642 3.960 0.006 0.000 0.306 292 G HA3 0.678 4.642 3.960 0.006 0.000 0.306 292 G C -1.897 173.136 174.900 0.220 0.000 1.334 292 G CA -0.840 44.408 45.100 0.247 0.000 0.954 292 G HN 0.973 nan 8.290 nan 0.000 0.500 293 I N 1.185 121.866 120.570 0.185 0.000 2.908 293 I HA 0.326 4.500 4.170 0.006 0.000 0.300 293 I C -0.932 175.242 176.117 0.096 0.000 1.385 293 I CA -0.677 60.689 61.300 0.110 0.000 1.004 293 I CB 2.257 40.286 38.000 0.049 0.000 1.309 293 I HN 0.537 nan 8.210 nan 0.000 0.449 294 D N 5.024 125.461 120.400 0.062 0.000 2.737 294 D HA -0.191 4.453 4.640 0.006 0.000 0.233 294 D C 0.865 177.193 176.300 0.046 0.000 1.155 294 D CA 1.749 55.777 54.000 0.047 0.000 0.667 294 D CB -1.307 39.517 40.800 0.041 0.000 1.060 294 D HN 1.260 nan 8.370 nan 0.000 0.427 295 G N -0.671 108.162 108.800 0.054 0.000 2.153 295 G HA2 -0.363 3.600 3.960 0.006 0.000 0.252 295 G HA3 -0.363 3.600 3.960 0.006 0.000 0.252 295 G C 0.214 175.133 174.900 0.031 0.000 0.994 295 G CA 0.967 46.096 45.100 0.047 0.000 0.698 295 G HN 0.533 nan 8.290 nan 0.000 0.521 296 K N -1.222 119.197 120.400 0.032 0.000 2.443 296 K HA 0.732 5.055 4.320 0.006 0.000 0.251 296 K C -0.761 175.803 176.600 -0.059 0.000 0.972 296 K CA -0.969 55.315 56.287 -0.004 0.000 0.833 296 K CB 3.055 35.571 32.500 0.027 0.000 1.317 296 K HN 0.059 nan 8.250 nan 0.000 0.441 297 V N 2.017 121.834 119.914 -0.163 0.000 2.444 297 V HA 0.290 4.414 4.120 0.006 0.000 0.294 297 V C -0.678 175.185 176.094 -0.385 0.000 1.022 297 V CA -0.938 61.153 62.300 -0.347 0.000 0.850 297 V CB 1.511 32.993 31.823 -0.568 0.000 0.992 297 V HN 0.704 nan 8.190 nan 0.000 0.426 298 N N 3.062 121.471 118.700 -0.485 0.000 2.473 298 N HA 0.532 5.276 4.740 0.006 0.000 0.291 298 N C -1.426 173.721 175.510 -0.606 0.000 1.083 298 N CA -0.377 52.383 53.050 -0.485 0.000 0.951 298 N CB 2.056 40.138 38.487 -0.677 0.000 1.164 298 N HN 0.499 nan 8.380 nan 0.000 0.480 299 Y N 0.431 120.608 120.300 -0.204 0.000 2.568 299 Y HA 0.634 5.187 4.550 0.006 0.000 0.327 299 Y C 0.371 176.205 175.900 -0.109 0.000 1.163 299 Y CA -0.585 57.429 58.100 -0.144 0.000 1.219 299 Y CB 1.564 39.962 38.460 -0.103 0.000 1.308 299 Y HN 0.478 nan 8.280 nan 0.000 0.503 300 A N 1.076 123.964 122.820 0.114 0.000 2.587 300 A HA 0.769 5.092 4.320 0.006 0.000 0.293 300 A C -1.970 175.667 177.584 0.088 0.000 1.087 300 A CA -0.773 51.308 52.037 0.074 0.000 0.692 300 A CB 1.189 20.218 19.000 0.048 0.000 1.291 300 A HN 0.683 nan 8.150 nan 0.000 0.407 301 L N 0.917 122.186 121.223 0.077 0.000 2.309 301 L HA 0.625 4.969 4.340 0.006 0.000 0.282 301 L C 0.115 177.049 176.870 0.106 0.000 1.036 301 L CA -0.225 54.666 54.840 0.085 0.000 0.806 301 L CB 1.716 43.815 42.059 0.067 0.000 1.220 301 L HN 0.876 nan 8.230 nan 0.000 0.429 302 E N 1.516 121.802 120.200 0.144 0.000 2.234 302 E HA 0.534 4.888 4.350 0.006 0.000 0.266 302 E C -0.788 175.949 176.600 0.228 0.000 0.877 302 E CA -0.726 55.788 56.400 0.190 0.000 0.758 302 E CB 2.008 31.854 29.700 0.243 0.000 1.170 302 E HN 0.673 nan 8.360 nan 0.000 0.415 303 G N 2.027 110.938 108.800 0.185 0.000 2.335 303 G HA2 0.393 4.357 3.960 0.006 0.000 0.314 303 G HA3 0.393 4.357 3.960 0.006 0.000 0.314 303 G C -0.801 174.180 174.900 0.134 0.000 1.129 303 G CA -0.433 44.753 45.100 0.143 0.000 0.912 303 G HN 0.348 nan 8.290 nan 0.000 0.443 304 S N 1.684 117.466 115.700 0.137 0.000 2.456 304 S HA 0.486 4.960 4.470 0.006 0.000 0.316 304 S C -0.187 174.142 174.600 -0.452 0.000 1.089 304 S CA -0.337 57.889 58.200 0.043 0.000 1.101 304 S CB 1.089 64.600 63.200 0.517 0.000 0.995 304 S HN 0.495 nan 8.310 nan 0.000 0.468 305 I N 3.604 123.773 120.570 -0.668 0.000 2.362 305 I HA 0.299 4.472 4.170 0.006 0.000 0.289 305 I C 0.067 175.931 176.117 -0.420 0.000 0.994 305 I CA -0.549 60.398 61.300 -0.587 0.000 1.158 305 I CB 1.071 38.822 38.000 -0.414 0.000 1.315 305 I HN 0.556 nan 8.210 nan 0.000 0.451 306 F N 5.097 124.952 119.950 -0.159 0.000 2.259 306 F HA 0.044 4.575 4.527 0.006 0.000 0.298 306 F C 0.996 176.886 175.800 0.150 0.000 1.088 306 F CA 0.371 58.437 58.000 0.110 0.000 1.358 306 F CB -0.266 38.750 39.000 0.026 0.000 1.040 306 F HN 0.076 nan 8.300 nan 0.000 0.505 307 V N -0.293 119.705 119.914 0.140 0.000 2.419 307 V HA 0.378 4.502 4.120 0.006 0.000 0.287 307 V C 0.159 176.262 176.094 0.015 0.000 1.017 307 V CA -0.260 62.080 62.300 0.067 0.000 0.844 307 V CB 1.217 32.958 31.823 -0.136 0.000 1.011 307 V HN 0.138 nan 8.190 nan 0.000 0.429 308 S N 4.224 119.978 115.700 0.091 0.000 3.248 308 S HA 0.297 4.771 4.470 0.006 0.000 0.173 308 S C 1.891 176.578 174.600 0.145 0.000 0.749 308 S CA 0.895 59.149 58.200 0.089 0.000 0.898 308 S CB 0.214 63.457 63.200 0.071 0.000 1.027 308 S HN 0.799 nan 8.310 nan 0.000 0.781 309 G N 1.522 110.437 108.800 0.190 0.000 2.448 309 G HA2 -0.140 3.823 3.960 0.006 0.000 0.219 309 G HA3 -0.140 3.823 3.960 0.006 0.000 0.219 309 G C 1.588 176.611 174.900 0.205 0.000 1.127 309 G CA 1.447 46.660 45.100 0.188 0.000 0.766 309 G HN 0.786 nan 8.290 nan 0.000 0.552 310 S N 0.807 116.646 115.700 0.233 0.000 2.469 310 S HA 0.200 4.673 4.470 0.006 0.000 0.238 310 S C 2.462 177.265 174.600 0.339 0.000 0.998 310 S CA 1.176 59.538 58.200 0.270 0.000 0.957 310 S CB -0.187 63.183 63.200 0.283 0.000 0.764 310 S HN 0.529 nan 8.310 nan 0.000 0.514 311 A N 2.126 125.117 122.820 0.285 0.000 1.930 311 A HA 0.121 4.445 4.320 0.006 0.000 0.217 311 A C 2.146 179.979 177.584 0.416 0.000 1.175 311 A CA 1.279 53.536 52.037 0.366 0.000 0.627 311 A CB -0.688 18.410 19.000 0.164 0.000 0.815 311 A HN 0.592 nan 8.150 nan 0.000 0.443 312 I N -0.702 120.029 120.570 0.269 0.000 2.286 312 I HA -0.215 3.959 4.170 0.006 0.000 0.245 312 I C 2.479 178.709 176.117 0.188 0.000 1.104 312 I CA 0.912 62.333 61.300 0.202 0.000 1.397 312 I CB -0.399 37.686 38.000 0.142 0.000 1.072 312 I HN 0.281 nan 8.210 nan 0.000 0.417 313 Q N -0.162 119.764 119.800 0.209 0.000 2.170 313 Q HA -0.249 4.094 4.340 0.006 0.000 0.203 313 Q C 1.833 177.955 176.000 0.204 0.000 0.976 313 Q CA 1.509 57.417 55.803 0.176 0.000 0.858 313 Q CB -0.537 28.308 28.738 0.178 0.000 0.907 313 Q HN 0.655 nan 8.270 nan 0.000 0.433 314 W N 1.380 122.744 121.300 0.107 0.000 2.388 314 W HA -0.110 4.553 4.660 0.004 0.000 0.294 314 W C 1.636 178.183 176.519 0.047 0.000 1.212 314 W CA 1.005 58.389 57.345 0.064 0.000 1.271 314 W CB -0.363 29.172 29.460 0.124 0.000 1.126 314 W HN 0.060 nan 8.180 nan 0.000 0.535 315 L N 0.369 121.561 121.223 -0.051 0.000 2.127 315 L HA -0.208 4.136 4.340 0.006 0.000 0.211 315 L C 2.777 179.507 176.870 -0.235 0.000 1.089 315 L CA 1.798 56.493 54.840 -0.242 0.000 0.757 315 L CB -0.904 41.122 42.059 -0.055 0.000 0.899 315 L HN 0.030 nan 8.230 nan 0.000 0.434 316 R N 0.527 120.961 120.500 -0.111 0.000 2.052 316 R HA -0.144 4.200 4.340 0.006 0.000 0.226 316 R C 1.867 178.104 176.300 -0.105 0.000 1.145 316 R CA 1.867 57.914 56.100 -0.087 0.000 0.952 316 R CB -0.058 30.230 30.300 -0.018 0.000 0.847 316 R HN 0.457 nan 8.270 nan 0.000 0.431 317 D N -1.469 118.888 120.400 -0.072 0.000 2.354 317 D HA 0.041 4.685 4.640 0.006 0.000 0.209 317 D C 1.414 177.656 176.300 -0.097 0.000 1.015 317 D CA 0.756 54.723 54.000 -0.055 0.000 0.867 317 D CB 0.121 40.928 40.800 0.011 0.000 0.933 317 D HN 0.339 nan 8.370 nan 0.000 0.520 318 G N 0.788 109.454 108.800 -0.224 0.000 2.688 318 G HA2 0.076 4.040 3.960 0.006 0.000 0.214 318 G HA3 0.076 4.040 3.960 0.006 0.000 0.214 318 G C 1.514 176.166 174.900 -0.413 0.000 1.211 318 G CA -0.050 44.864 45.100 -0.311 0.000 0.853 318 G HN 0.231 nan 8.290 nan 0.000 0.591 319 L N 0.134 120.945 121.223 -0.686 0.000 2.492 319 L HA 0.257 4.601 4.340 0.006 0.000 0.223 319 L C 0.968 177.624 176.870 -0.357 0.000 1.132 319 L CA -0.032 54.489 54.840 -0.533 0.000 0.850 319 L CB -0.296 41.341 42.059 -0.704 0.000 0.966 319 L HN 0.219 nan 8.230 nan 0.000 0.454 323 N N 2.064 120.767 118.700 0.005 0.000 2.416 323 N HA 0.095 4.839 4.740 0.006 0.000 0.177 323 N C 0.162 175.678 175.510 0.010 0.000 1.036 323 N CA 0.946 53.998 53.050 0.004 0.000 0.901 323 N CB 0.153 38.649 38.487 0.015 0.000 0.976 323 N HN 0.918 nan 8.380 nan 0.000 0.444 324 S N -3.347 112.368 115.700 0.025 0.000 2.565 324 S HA 0.720 5.193 4.470 0.006 0.000 0.269 324 S C 0.493 175.119 174.600 0.043 0.000 1.153 324 S CA -0.538 57.680 58.200 0.030 0.000 0.835 324 S CB 1.137 64.356 63.200 0.031 0.000 1.122 324 S HN 0.180 nan 8.310 nan 0.000 0.462 325 A N 1.235 124.084 122.820 0.049 0.000 1.883 325 A HA 0.115 4.439 4.320 0.006 0.000 0.217 325 A C -0.625 176.995 177.584 0.061 0.000 1.186 325 A CA 2.044 54.117 52.037 0.060 0.000 0.624 325 A CB -2.219 16.823 19.000 0.069 0.000 0.822 325 A HN 0.688 nan 8.150 nan 0.000 0.444 326 P HA -0.176 nan 4.420 nan 0.000 0.219 326 P C 1.540 178.875 177.300 0.058 0.000 1.146 326 P CA 1.490 64.620 63.100 0.051 0.000 0.808 326 P CB -0.101 31.624 31.700 0.040 0.000 0.779 327 Q N 0.060 119.902 119.800 0.070 0.000 2.291 327 Q HA -0.127 4.217 4.340 0.006 0.000 0.205 327 Q C 1.980 178.089 176.000 0.182 0.000 0.970 327 Q CA 1.525 57.389 55.803 0.102 0.000 0.876 327 Q CB -0.311 28.504 28.738 0.129 0.000 0.935 327 Q HN 0.275 nan 8.270 nan 0.000 0.455 328 S N -0.136 115.651 115.700 0.144 0.000 2.400 328 S HA -0.252 4.221 4.470 0.006 0.000 0.232 328 S C 1.692 176.360 174.600 0.113 0.000 1.025 328 S CA 1.397 59.685 58.200 0.147 0.000 0.993 328 S CB -0.297 62.950 63.200 0.078 0.000 0.808 328 S HN 0.518 nan 8.310 nan 0.000 0.478 329 E N 1.600 121.839 120.200 0.065 0.000 2.051 329 E HA -0.184 4.169 4.350 0.006 0.000 0.192 329 E C 2.229 178.790 176.600 -0.065 0.000 0.991 329 E CA 1.567 57.970 56.400 0.006 0.000 0.799 329 E CB -0.301 29.425 29.700 0.044 0.000 0.748 329 E HN 0.829 nan 8.360 nan 0.000 0.449 330 S N -0.586 115.078 115.700 -0.059 0.000 2.382 330 S HA -0.202 4.272 4.470 0.006 0.000 0.228 330 S C 1.889 176.363 174.600 -0.210 0.000 1.027 330 S CA 1.126 59.234 58.200 -0.154 0.000 0.991 330 S CB -0.721 62.352 63.200 -0.211 0.000 0.823 330 S HN 0.373 nan 8.310 nan 0.000 0.469 331 Y N 2.145 122.368 120.300 -0.129 0.000 2.200 331 Y HA 0.161 4.715 4.550 0.006 0.000 0.290 331 Y C 3.032 178.800 175.900 -0.220 0.000 1.137 331 Y CA 0.744 58.755 58.100 -0.147 0.000 1.163 331 Y CB -0.813 37.579 38.460 -0.113 0.000 0.988 331 Y HN 0.387 nan 8.280 nan 0.000 0.518 332 A N -0.284 122.466 122.820 -0.117 0.000 1.933 332 A HA -0.186 4.137 4.320 0.006 0.000 0.218 332 A C 2.171 179.435 177.584 -0.532 0.000 1.175 332 A CA 2.137 53.939 52.037 -0.391 0.000 0.628 332 A CB -1.235 17.388 19.000 -0.629 0.000 0.814 332 A HN 0.481 nan 8.150 nan 0.000 0.444 333 T N -3.308 110.988 114.554 -0.430 0.000 3.129 333 T HA 0.095 4.449 4.350 0.006 0.000 0.251 333 T C 1.561 176.156 174.700 -0.175 0.000 1.117 333 T CA 0.702 62.621 62.100 -0.302 0.000 1.034 333 T CB -0.152 68.603 68.868 -0.188 0.000 0.968 333 T HN 0.480 nan 8.240 nan 0.000 0.526 334 R N 1.432 121.828 120.500 -0.174 0.000 2.236 334 R HA 0.145 4.489 4.340 0.006 0.000 0.208 334 R C 0.605 176.834 176.300 -0.118 0.000 1.036 334 R CA 0.489 56.508 56.100 -0.135 0.000 1.001 334 R CB -0.121 30.092 30.300 -0.145 0.000 0.896 334 R HN 0.519 nan 8.270 nan 0.000 0.464 335 V N -1.346 118.480 119.914 -0.145 0.000 3.019 335 V HA 0.337 4.460 4.120 0.006 0.000 0.317 335 V C -0.177 175.888 176.094 -0.047 0.000 1.094 335 V CA -0.782 61.456 62.300 -0.104 0.000 1.000 335 V CB 1.948 33.642 31.823 -0.214 0.000 1.060 335 V HN 0.186 nan 8.190 nan 0.000 0.443 336 D N 0.626 121.040 120.400 0.022 0.000 2.360 336 D HA 0.240 4.884 4.640 0.006 0.000 0.210 336 D C 0.650 177.009 176.300 0.098 0.000 1.047 336 D CA 0.893 54.928 54.000 0.058 0.000 0.854 336 D CB 0.281 41.120 40.800 0.064 0.000 0.936 336 D HN 1.098 nan 8.370 nan 0.000 0.514 337 S N -1.620 114.144 115.700 0.106 0.000 2.636 337 S HA 0.332 4.806 4.470 0.006 0.000 0.266 337 S C 0.534 175.230 174.600 0.161 0.000 1.147 337 S CA -0.110 58.167 58.200 0.129 0.000 0.815 337 S CB 0.784 64.060 63.200 0.127 0.000 1.119 337 S HN 0.047 nan 8.310 nan 0.000 0.470 338 T N -1.266 113.354 114.554 0.111 0.000 3.113 338 T HA 0.238 4.591 4.350 0.006 0.000 0.256 338 T C 0.019 174.750 174.700 0.051 0.000 1.131 338 T CA 0.828 62.996 62.100 0.114 0.000 1.074 338 T CB -0.734 68.117 68.868 -0.028 0.000 0.944 338 T HN 0.843 nan 8.240 nan 0.000 0.516 339 E N 0.675 120.894 120.200 0.032 0.000 2.297 339 E HA -0.226 4.128 4.350 0.006 0.000 0.228 339 E C 1.078 177.652 176.600 -0.043 0.000 1.213 339 E CA 0.857 57.239 56.400 -0.030 0.000 0.712 339 E CB -2.158 27.457 29.700 -0.142 0.000 1.202 339 E HN 1.045 nan 8.360 nan 0.000 0.376 340 G N -1.852 106.922 108.800 -0.044 0.000 2.176 340 G HA2 -0.358 3.606 3.960 0.006 0.000 0.253 340 G HA3 -0.358 3.606 3.960 0.006 0.000 0.253 340 G C 0.421 175.276 174.900 -0.074 0.000 0.979 340 G CA 0.105 45.190 45.100 -0.026 0.000 0.641 340 G HN 0.389 nan 8.290 nan 0.000 0.530 341 V N 0.966 120.798 119.914 -0.136 0.000 2.555 341 V HA 0.549 4.672 4.120 0.006 0.000 0.286 341 V C 0.109 176.035 176.094 -0.280 0.000 1.044 341 V CA -0.077 62.165 62.300 -0.096 0.000 1.026 341 V CB 0.605 32.406 31.823 -0.037 0.000 0.981 341 V HN 0.248 nan 8.190 nan 0.000 0.480 342 Y N 2.590 122.975 120.300 0.142 0.000 2.462 342 Y HA 0.634 5.187 4.550 0.004 0.000 0.346 342 Y C -0.102 175.889 175.900 0.152 0.000 0.976 342 Y CA -0.901 57.324 58.100 0.208 0.000 1.044 342 Y CB 2.272 40.861 38.460 0.216 0.000 1.230 342 Y HN 0.306 nan 8.280 nan 0.000 0.455 343 V N 4.113 124.220 119.914 0.323 0.000 2.376 343 V HA 0.334 4.458 4.120 0.006 0.000 0.287 343 V C -0.835 175.438 176.094 0.299 0.000 1.015 343 V CA -0.858 61.540 62.300 0.163 0.000 0.834 343 V CB 1.384 33.210 31.823 0.005 0.000 1.001 343 V HN 0.541 nan 8.190 nan 0.000 0.428 344 V N 8.231 128.238 119.914 0.155 0.000 2.288 344 V HA 0.301 4.425 4.120 0.006 0.000 0.266 344 V C -1.754 174.280 176.094 -0.099 0.000 1.048 344 V CA -1.353 60.986 62.300 0.066 0.000 0.842 344 V CB 1.516 33.258 31.823 -0.135 0.000 1.064 344 V HN 0.739 nan 8.190 nan 0.000 0.472 345 P HA 0.209 nan 4.420 nan 0.000 0.220 345 P C 0.412 177.253 177.300 -0.765 0.000 1.778 345 P CA -0.119 62.547 63.100 -0.723 0.000 0.912 345 P CB 0.477 31.778 31.700 -0.666 0.000 1.861 346 A N 0.143 122.723 122.820 -0.399 0.000 2.810 346 A HA 0.168 4.492 4.320 0.006 0.000 0.247 346 A C 1.183 178.719 177.584 -0.079 0.000 1.576 346 A CA -0.508 51.414 52.037 -0.193 0.000 1.294 346 A CB -1.771 17.165 19.000 -0.108 0.000 0.976 346 A HN 0.251 nan 8.150 nan 0.000 0.631 347 F N -0.313 119.568 119.950 -0.114 0.000 2.250 347 F HA -0.154 4.376 4.527 0.005 0.000 0.301 347 F C 1.585 177.324 175.800 -0.102 0.000 1.077 347 F CA 1.145 59.039 58.000 -0.176 0.000 1.348 347 F CB 0.171 39.000 39.000 -0.285 0.000 1.040 347 F HN 0.337 nan 8.300 nan 0.000 0.509 348 V N -2.389 117.597 119.914 0.119 0.000 2.838 348 V HA 0.771 4.894 4.120 0.006 0.000 0.363 348 V C 0.311 176.485 176.094 0.134 0.000 1.324 348 V CA -0.207 62.121 62.300 0.048 0.000 1.220 348 V CB -0.304 31.451 31.823 -0.112 0.000 1.328 348 V HN 0.395 nan 8.190 nan 0.000 0.595 349 G N 0.803 109.702 108.800 0.164 0.000 2.660 349 G HA2 -0.089 3.875 3.960 0.006 0.000 0.247 349 G HA3 -0.089 3.875 3.960 0.006 0.000 0.247 349 G C -1.038 173.970 174.900 0.180 0.000 1.328 349 G CA -0.348 44.865 45.100 0.188 0.000 0.884 349 G HN 0.609 nan 8.290 nan 0.000 0.531 350 L N 1.092 122.350 121.223 0.057 0.000 2.341 350 L HA 0.692 5.036 4.340 0.006 0.000 0.278 350 L C 1.403 177.938 176.870 -0.557 0.000 1.005 350 L CA -0.167 54.554 54.840 -0.197 0.000 0.818 350 L CB 1.633 43.623 42.059 -0.114 0.000 1.259 350 L HN 1.075 nan 8.230 nan 0.000 0.418 351 G N 1.166 109.238 108.800 -1.213 0.000 3.137 351 G HA2 0.162 4.126 3.960 0.006 0.000 0.163 351 G HA3 0.162 4.126 3.960 0.006 0.000 0.163 351 G C -0.177 173.731 174.900 -1.653 0.000 1.602 351 G CA -0.245 43.664 45.100 -1.985 0.000 1.067 351 G HN 0.443 nan 8.290 nan 0.000 0.568 352 T N 2.626 116.448 114.554 -1.220 0.000 2.908 352 T HA 0.278 4.632 4.350 0.006 0.000 0.301 352 T C -1.434 172.981 174.700 -0.475 0.000 1.019 352 T CA -0.091 61.681 62.100 -0.547 0.000 1.152 352 T CB 1.564 70.360 68.868 -0.120 0.000 0.966 352 T HN 0.306 nan 8.240 nan 0.000 0.540 353 P HA 0.159 nan 4.420 nan 0.000 0.275 353 P C 0.303 177.436 177.300 -0.278 0.000 1.310 353 P CA 0.111 63.015 63.100 -0.326 0.000 0.904 353 P CB 0.221 31.745 31.700 -0.294 0.000 1.381 354 Y N -1.519 118.689 120.300 -0.154 0.000 2.243 354 Y HA 0.060 4.615 4.550 0.008 0.000 0.293 354 Y C 0.725 176.659 175.900 0.058 0.000 1.124 354 Y CA 0.233 58.296 58.100 -0.061 0.000 1.159 354 Y CB -1.221 37.162 38.460 -0.128 0.000 1.008 354 Y HN -0.149 nan 8.280 nan 0.000 0.527 355 W N 1.579 122.980 121.300 0.168 0.000 6.562 355 W HA -0.232 4.432 4.660 0.007 0.000 0.418 355 W C -0.502 176.118 176.519 0.167 0.000 1.645 355 W CA 0.528 57.971 57.345 0.163 0.000 1.086 355 W CB -1.087 28.469 29.460 0.159 0.000 2.865 355 W HN 0.075 nan 8.180 nan 0.000 1.517 356 D N 0.209 120.749 120.400 0.234 0.000 2.464 356 D HA 0.301 4.945 4.640 0.006 0.000 0.243 356 D C 1.086 177.494 176.300 0.180 0.000 1.104 356 D CA 0.338 54.447 54.000 0.181 0.000 0.883 356 D CB 0.858 41.711 40.800 0.087 0.000 1.050 356 D HN 0.008 nan 8.370 nan 0.000 0.524 357 S N 2.578 118.407 115.700 0.215 0.000 2.527 357 S HA -0.015 4.458 4.470 0.006 0.000 0.222 357 S C 1.027 175.706 174.600 0.132 0.000 0.985 357 S CA 0.207 58.528 58.200 0.202 0.000 0.921 357 S CB 0.154 63.477 63.200 0.204 0.000 0.772 357 S HN 0.400 nan 8.310 nan 0.000 0.529 358 E N 1.503 121.766 120.200 0.106 0.000 2.447 358 E HA 0.347 4.701 4.350 0.006 0.000 0.195 358 E C 0.815 177.458 176.600 0.071 0.000 1.028 358 E CA 0.289 56.735 56.400 0.078 0.000 0.876 358 E CB 0.093 29.825 29.700 0.053 0.000 0.885 358 E HN 0.659 nan 8.360 nan 0.000 0.500 359 A N 2.199 125.059 122.820 0.067 0.000 2.445 359 A HA 0.251 4.575 4.320 0.006 0.000 0.242 359 A C 0.459 178.090 177.584 0.080 0.000 1.075 359 A CA 0.037 52.108 52.037 0.056 0.000 0.777 359 A CB 0.465 19.461 19.000 -0.007 0.000 1.013 359 A HN -0.078 nan 8.150 nan 0.000 0.493 360 R N 0.683 121.249 120.500 0.111 0.000 2.939 360 R HA 0.552 4.895 4.340 0.006 0.000 0.254 360 R C 0.507 176.840 176.300 0.055 0.000 1.123 360 R CA -0.214 55.950 56.100 0.106 0.000 1.020 360 R CB 0.947 31.337 30.300 0.149 0.000 1.206 360 R HN 0.887 nan 8.270 nan 0.000 0.491 361 G N -0.214 108.626 108.800 0.067 0.000 2.491 361 G HA2 0.436 4.399 3.960 0.006 0.000 0.238 361 G HA3 0.436 4.399 3.960 0.006 0.000 0.238 361 G C -0.744 174.120 174.900 -0.059 0.000 1.277 361 G CA 0.194 45.295 45.100 0.002 0.000 0.851 361 G HN 0.593 nan 8.290 nan 0.000 0.573 362 A N 1.049 123.807 122.820 -0.104 0.000 2.606 362 A HA 0.789 5.112 4.320 0.006 0.000 0.293 362 A C -0.943 176.449 177.584 -0.319 0.000 1.082 362 A CA -0.656 51.229 52.037 -0.253 0.000 0.685 362 A CB 1.337 20.201 19.000 -0.227 0.000 1.284 362 A HN 0.721 nan 8.150 nan 0.000 0.408 363 I N 0.397 120.588 120.570 -0.633 0.000 2.619 363 I HA 0.599 4.773 4.170 0.006 0.000 0.292 363 I C -1.429 174.192 176.117 -0.827 0.000 1.100 363 I CA -0.243 60.782 61.300 -0.458 0.000 1.043 363 I CB 2.042 39.900 38.000 -0.237 0.000 1.239 363 I HN 0.601 nan 8.210 nan 0.000 0.420 364 F N 1.349 121.305 119.950 0.011 0.000 2.640 364 F HA 0.663 5.192 4.527 0.003 0.000 0.324 364 F C 1.107 176.944 175.800 0.061 0.000 1.077 364 F CA -0.560 57.457 58.000 0.029 0.000 0.965 364 F CB 1.753 40.764 39.000 0.019 0.000 1.351 364 F HN 0.630 nan 8.300 nan 0.000 0.487 365 G N 0.843 109.793 108.800 0.251 0.000 2.155 365 G HA2 -0.276 3.688 3.960 0.006 0.000 0.257 365 G HA3 -0.276 3.688 3.960 0.006 0.000 0.257 365 G C -0.229 174.716 174.900 0.074 0.000 0.983 365 G CA -0.261 44.933 45.100 0.158 0.000 0.676 365 G HN 0.510 nan 8.290 nan 0.000 0.528 366 L N 1.483 122.740 121.223 0.057 0.000 2.453 366 L HA 0.517 4.861 4.340 0.006 0.000 0.272 366 L C 1.263 178.146 176.870 0.022 0.000 1.182 366 L CA 0.680 55.542 54.840 0.036 0.000 0.858 366 L CB 0.715 42.798 42.059 0.040 0.000 1.120 366 L HN 0.464 nan 8.230 nan 0.000 0.474 367 T N -0.994 113.562 114.554 0.003 0.000 2.864 367 T HA 0.366 4.719 4.350 0.006 0.000 0.289 367 T C 0.623 175.319 174.700 -0.006 0.000 1.082 367 T CA -0.947 61.150 62.100 -0.005 0.000 1.009 367 T CB 1.838 70.694 68.868 -0.020 0.000 1.234 367 T HN 0.400 nan 8.240 nan 0.000 0.526 368 R N 0.484 120.980 120.500 -0.006 0.000 2.152 368 R HA 0.169 4.513 4.340 0.006 0.000 0.232 368 R C 2.193 178.492 176.300 -0.002 0.000 1.117 368 R CA 1.900 57.999 56.100 -0.001 0.000 0.981 368 R CB -1.181 29.119 30.300 -0.001 0.000 0.870 368 R HN 0.864 nan 8.270 nan 0.000 0.451 369 G N -1.065 107.724 108.800 -0.019 0.000 2.920 369 G HA2 -0.049 3.915 3.960 0.006 0.000 0.208 369 G HA3 -0.049 3.915 3.960 0.006 0.000 0.208 369 G C -0.107 174.756 174.900 -0.061 0.000 1.159 369 G CA 0.104 45.188 45.100 -0.027 0.000 0.784 369 G HN 0.251 nan 8.290 nan 0.000 0.535 370 T N 2.001 116.519 114.554 -0.059 0.000 2.817 370 T HA 0.249 4.603 4.350 0.006 0.000 0.295 370 T C 0.115 174.910 174.700 0.158 0.000 0.958 370 T CA 0.472 62.557 62.100 -0.025 0.000 1.157 370 T CB 0.965 69.859 68.868 0.045 0.000 0.898 370 T HN 0.400 nan 8.240 nan 0.000 0.536 371 E N 1.901 122.369 120.200 0.446 0.000 2.281 371 E HA 0.311 4.665 4.350 0.006 0.000 0.257 371 E C 1.156 177.871 176.600 0.192 0.000 0.971 371 E CA -1.028 55.533 56.400 0.268 0.000 0.839 371 E CB 1.319 31.152 29.700 0.222 0.000 1.238 371 E HN 0.451 nan 8.360 nan 0.000 0.412 372 K N 0.789 121.217 120.400 0.047 0.000 2.089 372 K HA -0.281 4.043 4.320 0.006 0.000 0.210 372 K C 1.466 178.067 176.600 0.001 0.000 1.048 372 K CA 1.957 58.219 56.287 -0.042 0.000 0.926 372 K CB 0.065 32.504 32.500 -0.101 0.000 0.714 372 K HN 0.339 nan 8.250 nan 0.000 0.448 373 E N -0.375 119.816 120.200 -0.015 0.000 2.085 373 E HA -0.178 4.176 4.350 0.006 0.000 0.194 373 E C 1.799 178.309 176.600 -0.150 0.000 0.994 373 E CA 1.850 58.200 56.400 -0.083 0.000 0.801 373 E CB -0.241 29.336 29.700 -0.206 0.000 0.743 373 E HN 0.552 nan 8.360 nan 0.000 0.453 374 H N -1.338 117.771 119.070 0.064 0.000 2.357 374 H HA -0.034 4.527 4.556 0.008 0.000 0.301 374 H C 1.696 177.070 175.328 0.076 0.000 1.082 374 H CA 1.360 57.437 56.048 0.049 0.000 1.342 374 H CB -0.246 29.546 29.762 0.051 0.000 1.389 374 H HN 0.144 nan 8.280 nan 0.000 0.511 375 F N 0.810 120.806 119.950 0.077 0.000 2.102 375 F HA -0.162 4.367 4.527 0.004 0.000 0.298 375 F C 2.049 177.858 175.800 0.015 0.000 1.105 375 F CA 1.304 59.330 58.000 0.043 0.000 1.239 375 F CB -0.168 38.837 39.000 0.007 0.000 0.991 375 F HN 0.025 nan 8.300 nan 0.000 0.474 376 I N -0.060 120.660 120.570 0.251 0.000 2.202 376 I HA -0.281 3.893 4.170 0.006 0.000 0.242 376 I C 2.630 178.768 176.117 0.035 0.000 1.091 376 I CA 1.352 62.720 61.300 0.113 0.000 1.368 376 I CB -0.562 37.427 38.000 -0.019 0.000 1.058 376 I HN 0.073 nan 8.210 nan 0.000 0.410 377 R N 1.269 121.759 120.500 -0.018 0.000 2.083 377 R HA -0.216 4.128 4.340 0.006 0.000 0.237 377 R C 2.362 178.647 176.300 -0.025 0.000 1.137 377 R CA 1.823 57.881 56.100 -0.070 0.000 0.951 377 R CB -0.294 29.927 30.300 -0.132 0.000 0.851 377 R HN 0.370 nan 8.270 nan 0.000 0.434 378 A N -0.080 122.723 122.820 -0.029 0.000 1.933 378 A HA -0.130 4.194 4.320 0.006 0.000 0.218 378 A C 2.168 179.755 177.584 0.005 0.000 1.175 378 A CA 1.994 54.012 52.037 -0.031 0.000 0.628 378 A CB -0.843 18.121 19.000 -0.061 0.000 0.814 378 A HN 0.476 nan 8.150 nan 0.000 0.444 379 T N 0.742 115.292 114.554 -0.006 0.000 2.684 379 T HA -0.120 4.233 4.350 0.006 0.000 0.267 379 T C 1.795 176.529 174.700 0.058 0.000 1.036 379 T CA 1.515 63.650 62.100 0.057 0.000 1.148 379 T CB -0.404 68.539 68.868 0.125 0.000 0.863 379 T HN 0.385 nan 8.240 nan 0.000 0.436 380 L N 0.699 121.951 121.223 0.047 0.000 2.046 380 L HA -0.096 4.248 4.340 0.006 0.000 0.208 380 L C 2.665 179.481 176.870 -0.089 0.000 1.077 380 L CA 1.519 56.383 54.840 0.041 0.000 0.747 380 L CB -0.716 41.440 42.059 0.162 0.000 0.896 380 L HN 0.383 nan 8.230 nan 0.000 0.432 381 E N 0.210 120.290 120.200 -0.200 0.000 2.153 381 E HA -0.184 4.170 4.350 0.006 0.000 0.194 381 E C 2.266 178.656 176.600 -0.351 0.000 0.988 381 E CA 1.378 57.459 56.400 -0.533 0.000 0.811 381 E CB -0.089 29.107 29.700 -0.841 0.000 0.746 381 E HN 0.533 nan 8.360 nan 0.000 0.466 382 S N 1.007 116.661 115.700 -0.077 0.000 2.402 382 S HA -0.191 4.283 4.470 0.006 0.000 0.233 382 S C 1.936 176.457 174.600 -0.133 0.000 1.030 382 S CA 0.900 59.078 58.200 -0.037 0.000 1.003 382 S CB -0.282 63.004 63.200 0.144 0.000 0.813 382 S HN 0.079 nan 8.310 nan 0.000 0.477 383 L N 1.061 122.236 121.223 -0.080 0.000 2.141 383 L HA 0.027 4.371 4.340 0.006 0.000 0.209 383 L C 2.803 179.662 176.870 -0.018 0.000 1.094 383 L CA 1.128 55.966 54.840 -0.003 0.000 0.763 383 L CB -0.976 41.120 42.059 0.062 0.000 0.908 383 L HN 0.475 nan 8.230 nan 0.000 0.437 384 C N -2.420 116.798 119.300 -0.135 0.000 2.492 384 C HA -0.063 4.401 4.460 0.006 0.000 0.279 384 C C 2.590 177.448 174.990 -0.220 0.000 1.335 384 C CA -0.300 58.637 59.018 -0.134 0.000 1.734 384 C CB -0.798 26.898 27.740 -0.073 0.000 2.027 384 C HN 0.423 nan 8.230 nan 0.000 0.496 385 Y N 1.683 121.793 120.300 -0.318 0.000 2.200 385 Y HA -0.162 4.392 4.550 0.007 0.000 0.290 385 Y C 2.664 178.236 175.900 -0.546 0.000 1.137 385 Y CA 1.292 58.995 58.100 -0.661 0.000 1.163 385 Y CB -1.051 36.385 38.460 -1.708 0.000 0.988 385 Y HN 0.434 nan 8.280 nan 0.000 0.518 386 Q N -0.894 118.732 119.800 -0.289 0.000 2.124 386 Q HA -0.149 4.194 4.340 0.006 0.000 0.202 386 Q C 2.088 178.060 176.000 -0.046 0.000 0.977 386 Q CA 1.962 57.742 55.803 -0.038 0.000 0.850 386 Q CB -0.353 28.376 28.738 -0.015 0.000 0.901 386 Q HN 0.425 nan 8.270 nan 0.000 0.429 387 T N 0.597 115.103 114.554 -0.081 0.000 2.737 387 T HA -0.165 4.189 4.350 0.006 0.000 0.265 387 T C 1.695 176.355 174.700 -0.068 0.000 1.038 387 T CA 1.257 63.304 62.100 -0.090 0.000 1.144 387 T CB -0.182 68.648 68.868 -0.063 0.000 0.866 387 T HN 0.265 nan 8.240 nan 0.000 0.434 388 R N 1.024 121.480 120.500 -0.074 0.000 2.096 388 R HA -0.163 4.180 4.340 0.006 0.000 0.240 388 R C 1.927 178.230 176.300 0.004 0.000 1.139 388 R CA 1.966 58.002 56.100 -0.106 0.000 0.952 388 R CB -0.321 29.817 30.300 -0.271 0.000 0.854 388 R HN 0.257 nan 8.270 nan 0.000 0.436 389 D N 0.107 120.590 120.400 0.138 0.000 2.123 389 D HA -0.103 4.541 4.640 0.006 0.000 0.196 389 D C 0.898 177.216 176.300 0.031 0.000 0.992 389 D CA 0.905 55.014 54.000 0.182 0.000 0.833 389 D CB -0.254 40.678 40.800 0.221 0.000 0.954 389 D HN 0.032 nan 8.370 nan 0.000 0.455 396 K N 1.842 122.248 120.400 0.010 0.000 2.031 396 K HA 0.078 4.402 4.320 0.006 0.000 0.205 396 K C 1.078 177.686 176.600 0.013 0.000 1.049 396 K CA 1.510 57.805 56.287 0.012 0.000 0.939 396 K CB -0.063 32.447 32.500 0.016 0.000 0.717 396 K HN 0.211 nan 8.250 nan 0.000 0.438 397 D N 0.841 121.252 120.400 0.017 0.000 2.183 397 D HA -0.071 4.573 4.640 0.006 0.000 0.203 397 D C 1.232 177.539 176.300 0.013 0.000 0.969 397 D CA 0.815 54.825 54.000 0.018 0.000 0.842 397 D CB 0.082 40.898 40.800 0.027 0.000 0.957 397 D HN 0.202 nan 8.370 nan 0.000 0.484 398 S N -1.152 114.555 115.700 0.012 0.000 2.666 398 S HA 0.486 4.960 4.470 0.006 0.000 0.279 398 S C 1.286 175.888 174.600 0.004 0.000 1.149 398 S CA -0.111 58.094 58.200 0.008 0.000 1.020 398 S CB 1.594 64.798 63.200 0.008 0.000 1.127 398 S HN 0.058 nan 8.310 nan 0.000 0.537 399 G N -0.369 108.432 108.800 0.001 0.000 2.556 399 G HA2 0.241 4.205 3.960 0.006 0.000 0.209 399 G HA3 0.241 4.205 3.960 0.006 0.000 0.209 399 G C 0.513 175.411 174.900 -0.003 0.000 1.159 399 G CA -0.419 44.680 45.100 -0.001 0.000 0.828 399 G HN 0.696 nan 8.290 nan 0.000 0.553 400 I N 2.567 123.134 120.570 -0.005 0.000 2.919 400 I HA -0.006 4.168 4.170 0.006 0.000 0.303 400 I C -0.720 175.391 176.117 -0.009 0.000 1.221 400 I CA 0.240 61.535 61.300 -0.008 0.000 1.444 400 I CB 0.441 38.435 38.000 -0.010 0.000 1.331 400 I HN 0.118 nan 8.210 nan 0.000 0.572 401 D N 6.423 126.815 120.400 -0.012 0.000 2.256 401 D HA 0.298 4.941 4.640 0.006 0.000 0.240 401 D C -0.192 176.097 176.300 -0.019 0.000 1.062 401 D CA -0.449 53.542 54.000 -0.015 0.000 0.832 401 D CB 1.680 42.471 40.800 -0.015 0.000 1.135 401 D HN 0.063 nan 8.370 nan 0.000 0.484 402 V N 2.750 122.651 119.914 -0.022 0.000 2.788 402 V HA -0.088 4.036 4.120 0.006 0.000 0.307 402 V C 1.638 177.718 176.094 -0.023 0.000 1.069 402 V CA 0.590 62.876 62.300 -0.023 0.000 1.173 402 V CB 0.486 32.294 31.823 -0.024 0.000 0.925 402 V HN 0.569 nan 8.190 nan 0.000 0.492 403 Q N 2.802 122.588 119.800 -0.022 0.000 2.402 403 Q HA 0.245 4.589 4.340 0.006 0.000 0.231 403 Q C 0.369 176.362 176.000 -0.012 0.000 0.888 403 Q CA 0.523 56.315 55.803 -0.019 0.000 0.938 403 Q CB 0.913 29.639 28.738 -0.020 0.000 1.086 403 Q HN 0.776 nan 8.270 nan 0.000 0.543 404 S N 0.167 115.860 115.700 -0.011 0.000 2.556 404 S HA 0.507 4.981 4.470 0.006 0.000 0.280 404 S C -1.676 172.926 174.600 0.005 0.000 1.141 404 S CA -1.047 57.157 58.200 0.006 0.000 0.883 404 S CB 1.739 64.948 63.200 0.015 0.000 1.103 404 S HN 0.191 nan 8.310 nan 0.000 0.453 405 L N 2.415 123.655 121.223 0.029 0.000 2.298 405 L HA 0.610 4.954 4.340 0.006 0.000 0.284 405 L C -0.019 176.899 176.870 0.080 0.000 1.013 405 L CA -0.430 54.431 54.840 0.034 0.000 0.824 405 L CB 1.167 43.245 42.059 0.031 0.000 1.221 405 L HN 0.832 nan 8.230 nan 0.000 0.418 406 R N 3.839 124.378 120.500 0.065 0.000 2.389 406 R HA 0.573 4.917 4.340 0.006 0.000 0.295 406 R C -0.729 175.667 176.300 0.160 0.000 1.075 406 R CA -0.229 55.956 56.100 0.141 0.000 1.005 406 R CB 1.002 31.342 30.300 0.067 0.000 0.987 406 R HN 0.621 nan 8.270 nan 0.000 0.452 407 V N -0.627 119.419 119.914 0.221 0.000 2.914 407 V HA 0.725 4.849 4.120 0.006 0.000 0.314 407 V C -0.881 175.352 176.094 0.232 0.000 1.084 407 V CA -0.956 61.485 62.300 0.234 0.000 0.963 407 V CB 2.230 34.228 31.823 0.292 0.000 1.025 407 V HN 0.944 nan 8.190 nan 0.000 0.432 408 D N 0.085 120.632 120.400 0.245 0.000 2.677 408 D HA 0.839 5.483 4.640 0.006 0.000 0.298 408 D C -0.011 176.438 176.300 0.249 0.000 1.250 408 D CA 0.036 54.163 54.000 0.211 0.000 0.888 408 D CB 1.243 42.154 40.800 0.185 0.000 1.397 408 D HN 1.988 nan 8.370 nan 0.000 0.461 409 G N -2.097 106.826 108.800 0.205 0.000 2.603 409 G HA2 0.363 4.327 3.960 0.006 0.000 0.686 409 G HA3 0.363 4.327 3.960 0.006 0.000 0.686 409 G C 0.736 175.738 174.900 0.171 0.000 1.286 409 G CA 0.114 45.341 45.100 0.211 0.000 0.871 409 G HN 1.235 nan 8.290 nan 0.000 0.568 410 G N -0.106 108.791 108.800 0.161 0.000 2.440 410 G HA2 0.219 4.182 3.960 0.006 0.000 0.218 410 G HA3 0.219 4.182 3.960 0.006 0.000 0.218 410 G C 2.100 177.048 174.900 0.079 0.000 1.154 410 G CA 2.743 47.914 45.100 0.118 0.000 0.767 410 G HN 2.069 nan 8.290 nan 0.000 0.552 411 A N 0.493 123.357 122.820 0.074 0.000 2.172 411 A HA 0.151 4.475 4.320 0.006 0.000 0.216 411 A C 2.557 180.060 177.584 -0.135 0.000 1.154 411 A CA 1.756 53.777 52.037 -0.027 0.000 0.701 411 A CB -0.515 18.450 19.000 -0.060 0.000 0.789 411 A HN 0.932 nan 8.150 nan 0.000 0.465 412 V N -2.233 117.622 119.914 -0.098 0.000 2.913 412 V HA -0.175 3.949 4.120 0.006 0.000 0.260 412 V C 1.764 177.812 176.094 -0.076 0.000 1.098 412 V CA 2.067 64.282 62.300 -0.142 0.000 1.121 412 V CB -0.824 30.986 31.823 -0.021 0.000 0.714 412 V HN 0.518 nan 8.190 nan 0.000 0.487 413 K N 1.110 121.500 120.400 -0.018 0.000 2.209 413 K HA -0.054 4.270 4.320 0.006 0.000 0.204 413 K C 1.080 177.689 176.600 0.015 0.000 1.048 413 K CA 0.829 57.127 56.287 0.019 0.000 0.940 413 K CB -0.324 32.196 32.500 0.033 0.000 0.729 413 K HN 0.503 nan 8.250 nan 0.000 0.451 414 N N 2.064 120.748 118.700 -0.026 0.000 2.402 414 N HA -0.010 4.733 4.740 0.006 0.000 0.259 414 N C 0.073 175.557 175.510 -0.043 0.000 1.167 414 N CA 0.100 53.147 53.050 -0.005 0.000 0.949 414 N CB 0.477 38.961 38.487 -0.004 0.000 1.212 414 N HN 0.060 nan 8.380 nan 0.000 0.493 415 N N 2.658 121.391 118.700 0.055 0.000 2.149 415 N HA -0.193 4.550 4.740 0.006 0.000 0.188 415 N C 1.295 176.833 175.510 0.046 0.000 1.019 415 N CA 0.775 53.890 53.050 0.108 0.000 0.857 415 N CB -0.425 38.227 38.487 0.276 0.000 0.997 415 N HN 0.589 nan 8.380 nan 0.000 0.426 416 F N 1.760 121.695 119.950 -0.025 0.000 2.126 416 F HA -0.010 4.521 4.527 0.006 0.000 0.299 416 F C 1.077 176.835 175.800 -0.070 0.000 1.096 416 F CA 0.646 58.633 58.000 -0.023 0.000 1.255 416 F CB -0.252 38.732 39.000 -0.026 0.000 0.997 416 F HN -0.148 nan 8.300 nan 0.000 0.479 420 F N 1.934 121.591 119.950 -0.489 0.000 2.216 420 F HA -0.039 4.492 4.527 0.006 0.000 0.300 420 F C 2.091 177.666 175.800 -0.376 0.000 1.085 420 F CA 2.200 59.910 58.000 -0.484 0.000 1.326 420 F CB 0.203 38.728 39.000 -0.791 0.000 1.027 420 F HN 0.304 nan 8.300 nan 0.000 0.497 421 Q N 0.762 120.398 119.800 -0.272 0.000 2.050 421 Q HA -0.143 4.200 4.340 0.006 0.000 0.202 421 Q C 2.226 178.077 176.000 -0.249 0.000 0.980 421 Q CA 2.205 57.864 55.803 -0.239 0.000 0.840 421 Q CB -0.677 27.953 28.738 -0.181 0.000 0.898 421 Q HN 0.412 nan 8.270 nan 0.000 0.424 422 A N 0.391 123.087 122.820 -0.207 0.000 1.902 422 A HA -0.195 4.129 4.320 0.006 0.000 0.217 422 A C 1.843 179.316 177.584 -0.186 0.000 1.181 422 A CA 1.767 53.725 52.037 -0.132 0.000 0.623 422 A CB -0.811 18.173 19.000 -0.026 0.000 0.818 422 A HN 0.483 nan 8.150 nan 0.000 0.443 423 D N -0.364 119.877 120.400 -0.267 0.000 2.084 423 D HA -0.132 4.512 4.640 0.006 0.000 0.194 423 D C 1.690 177.760 176.300 -0.383 0.000 0.990 423 D CA 1.266 55.082 54.000 -0.306 0.000 0.826 423 D CB -0.410 40.162 40.800 -0.379 0.000 0.971 423 D HN 0.362 nan 8.370 nan 0.000 0.453 424 I N 0.577 120.795 120.570 -0.587 0.000 2.614 424 I HA -0.171 4.003 4.170 0.006 0.000 0.258 424 I C 1.953 177.882 176.117 -0.313 0.000 1.189 424 I CA 0.692 61.702 61.300 -0.483 0.000 1.462 424 I CB 0.146 37.782 38.000 -0.607 0.000 1.092 424 I HN -0.051 nan 8.210 nan 0.000 0.442 425 V N -2.468 117.287 119.914 -0.266 0.000 3.660 425 V HA 0.309 4.433 4.120 0.006 0.000 0.276 425 V C 1.077 177.084 176.094 -0.145 0.000 1.317 425 V CA 0.390 62.568 62.300 -0.204 0.000 1.097 425 V CB -0.888 30.836 31.823 -0.165 0.000 0.863 425 V HN 0.506 nan 8.190 nan 0.000 0.438 426 N N 0.853 119.472 118.700 -0.135 0.000 2.740 426 N HA -0.163 4.580 4.740 0.006 0.000 0.248 426 N C -0.305 175.166 175.510 -0.066 0.000 1.062 426 N CA 1.368 54.364 53.050 -0.091 0.000 0.704 426 N CB -1.450 36.991 38.487 -0.077 0.000 0.968 426 N HN 0.815 nan 8.380 nan 0.000 0.547 427 T N -0.084 114.432 114.554 -0.063 0.000 2.956 427 T HA 0.383 4.737 4.350 0.006 0.000 0.312 427 T C -0.397 174.293 174.700 -0.016 0.000 1.151 427 T CA -0.424 61.654 62.100 -0.038 0.000 1.024 427 T CB 1.466 70.308 68.868 -0.044 0.000 1.140 427 T HN 0.057 nan 8.240 nan 0.000 0.473 428 S N 1.452 117.157 115.700 0.008 0.000 2.576 428 S HA 0.468 4.942 4.470 0.006 0.000 0.276 428 S C -0.021 174.620 174.600 0.067 0.000 1.339 428 S CA -0.615 57.612 58.200 0.044 0.000 1.039 428 S CB 0.527 63.755 63.200 0.045 0.000 0.902 428 S HN 0.482 nan 8.310 nan 0.000 0.516 429 V N 3.214 123.202 119.914 0.124 0.000 2.495 429 V HA 0.383 4.507 4.120 0.006 0.000 0.298 429 V C -0.234 176.008 176.094 0.246 0.000 1.031 429 V CA -0.635 61.753 62.300 0.147 0.000 0.871 429 V CB 1.696 33.564 31.823 0.075 0.000 0.988 429 V HN 0.835 nan 8.190 nan 0.000 0.432 430 E N 3.820 124.159 120.200 0.231 0.000 2.155 430 E HA 0.422 4.776 4.350 0.006 0.000 0.264 430 E C -0.588 176.186 176.600 0.290 0.000 0.886 430 E CA -0.685 55.884 56.400 0.281 0.000 0.752 430 E CB 2.360 32.264 29.700 0.339 0.000 1.133 430 E HN 0.504 nan 8.360 nan 0.000 0.414 431 R N 4.621 125.266 120.500 0.242 0.000 2.229 431 R HA 0.278 4.622 4.340 0.006 0.000 0.328 431 R C -2.339 173.953 176.300 -0.013 0.000 1.009 431 R CA -1.749 54.447 56.100 0.160 0.000 0.864 431 R CB 0.695 31.124 30.300 0.214 0.000 1.085 431 R HN 0.245 nan 8.270 nan 0.000 0.453 432 P HA 0.069 nan 4.420 nan 0.000 0.276 432 P C -0.392 176.718 177.300 -0.317 0.000 1.252 432 P CA -0.147 62.650 63.100 -0.506 0.000 0.802 432 P CB 0.890 32.249 31.700 -0.569 0.000 1.035 433 E N 0.019 119.990 120.200 -0.382 0.000 2.106 433 E HA -0.042 4.312 4.350 0.006 0.000 0.192 433 E C 0.390 176.926 176.600 -0.107 0.000 0.984 433 E CA 0.991 57.275 56.400 -0.194 0.000 0.806 433 E CB -0.067 29.530 29.700 -0.172 0.000 0.750 433 E HN 0.435 nan 8.360 nan 0.000 0.458 434 I N 1.597 122.099 120.570 -0.113 0.000 2.330 434 I HA 0.064 4.237 4.170 0.006 0.000 0.286 434 I C 0.643 176.774 176.117 0.024 0.000 1.025 434 I CA -0.061 61.240 61.300 0.001 0.000 1.197 434 I CB 1.348 39.389 38.000 0.068 0.000 1.358 434 I HN -0.052 nan 8.210 nan 0.000 0.467 435 Q N 2.978 122.811 119.800 0.055 0.000 2.425 435 Q HA -0.021 4.322 4.340 0.006 0.000 0.204 435 Q C 0.021 176.100 176.000 0.132 0.000 0.933 435 Q CA 0.579 56.435 55.803 0.087 0.000 0.939 435 Q CB 0.224 29.009 28.738 0.079 0.000 1.044 435 Q HN 0.540 nan 8.270 nan 0.000 0.513 436 E N 0.536 120.830 120.200 0.157 0.000 2.515 436 E HA -0.031 4.323 4.350 0.006 0.000 0.315 436 E C 0.860 177.596 176.600 0.227 0.000 1.523 436 E CA 0.161 56.682 56.400 0.201 0.000 1.704 436 E CB -0.076 29.762 29.700 0.230 0.000 1.395 436 E HN 0.277 nan 8.360 nan 0.000 0.490 437 T N -3.689 110.974 114.554 0.182 0.000 2.915 437 T HA -0.161 4.193 4.350 0.006 0.000 0.269 437 T C 1.845 176.641 174.700 0.161 0.000 1.071 437 T CA 1.242 63.437 62.100 0.159 0.000 1.132 437 T CB -0.147 68.811 68.868 0.149 0.000 0.878 437 T HN 0.148 nan 8.240 nan 0.000 0.479 438 T N 2.129 116.787 114.554 0.173 0.000 2.708 438 T HA 0.082 4.436 4.350 0.006 0.000 0.266 438 T C 2.467 177.279 174.700 0.187 0.000 1.037 438 T CA 1.356 63.557 62.100 0.167 0.000 1.146 438 T CB -0.788 68.176 68.868 0.160 0.000 0.865 438 T HN 0.606 nan 8.240 nan 0.000 0.435 439 A N 1.041 124.003 122.820 0.237 0.000 1.898 439 A HA 0.060 4.384 4.320 0.006 0.000 0.216 439 A C 2.291 180.027 177.584 0.253 0.000 1.181 439 A CA 1.182 53.410 52.037 0.318 0.000 0.620 439 A CB -0.859 18.403 19.000 0.437 0.000 0.819 439 A HN 0.498 nan 8.150 nan 0.000 0.442 440 L N -0.447 120.856 121.223 0.133 0.000 2.017 440 L HA -0.101 4.243 4.340 0.006 0.000 0.208 440 L C 2.490 179.364 176.870 0.007 0.000 1.073 440 L CA 1.714 56.411 54.840 -0.238 0.000 0.745 440 L CB -0.679 41.318 42.059 -0.103 0.000 0.894 440 L HN 0.402 nan 8.230 nan 0.000 0.432 441 G N -0.727 108.151 108.800 0.130 0.000 2.459 441 G HA2 -0.349 3.615 3.960 0.006 0.000 0.217 441 G HA3 -0.349 3.615 3.960 0.006 0.000 0.217 441 G C 1.611 176.657 174.900 0.244 0.000 1.183 441 G CA 0.850 46.120 45.100 0.282 0.000 0.776 441 G HN 0.592 nan 8.290 nan 0.000 0.552 442 A N 1.000 123.918 122.820 0.163 0.000 1.933 442 A HA 0.281 4.604 4.320 0.006 0.000 0.218 442 A C 2.809 180.486 177.584 0.156 0.000 1.175 442 A CA 2.235 54.352 52.037 0.133 0.000 0.628 442 A CB -0.724 18.357 19.000 0.135 0.000 0.814 442 A HN 0.840 nan 8.150 nan 0.000 0.444 443 A N -1.218 121.697 122.820 0.158 0.000 1.902 443 A HA -0.020 4.304 4.320 0.006 0.000 0.217 443 A C 1.959 179.708 177.584 0.276 0.000 1.181 443 A CA 1.526 53.668 52.037 0.174 0.000 0.623 443 A CB -0.705 18.288 19.000 -0.011 0.000 0.818 443 A HN 0.458 nan 8.150 nan 0.000 0.443 444 F N -0.048 119.975 119.950 0.122 0.000 2.186 444 F HA -0.060 4.471 4.527 0.006 0.000 0.299 444 F C 2.104 178.061 175.800 0.261 0.000 1.090 444 F CA 1.274 59.403 58.000 0.214 0.000 1.307 444 F CB -0.341 38.697 39.000 0.063 0.000 1.019 444 F HN 0.089 nan 8.300 nan 0.000 0.489 445 L N -0.744 120.637 121.223 0.263 0.000 2.042 445 L HA -0.267 4.077 4.340 0.006 0.000 0.210 445 L C 2.658 179.574 176.870 0.076 0.000 1.076 445 L CA 1.282 56.146 54.840 0.041 0.000 0.749 445 L CB -1.033 40.957 42.059 -0.115 0.000 0.893 445 L HN 0.147 nan 8.230 nan 0.000 0.432 446 A N 0.143 123.022 122.820 0.098 0.000 1.854 446 A HA -0.068 4.256 4.320 0.006 0.000 0.214 446 A C 2.427 180.031 177.584 0.034 0.000 1.192 446 A CA 1.515 53.576 52.037 0.040 0.000 0.611 446 A CB -1.351 17.664 19.000 0.026 0.000 0.832 446 A HN 0.408 nan 8.150 nan 0.000 0.442 447 G N -0.148 108.714 108.800 0.103 0.000 2.442 447 G HA2 -0.186 3.778 3.960 0.006 0.000 0.219 447 G HA3 -0.186 3.778 3.960 0.006 0.000 0.219 447 G C 1.566 176.572 174.900 0.177 0.000 1.141 447 G CA 1.096 46.231 45.100 0.059 0.000 0.763 447 G HN 0.413 nan 8.290 nan 0.000 0.554 448 L N 0.595 121.980 121.223 0.270 0.000 2.017 448 L HA -0.083 4.261 4.340 0.006 0.000 0.208 448 L C 3.381 180.310 176.870 0.099 0.000 1.073 448 L CA 1.140 56.114 54.840 0.223 0.000 0.745 448 L CB -0.358 41.850 42.059 0.248 0.000 0.894 448 L HN 0.307 nan 8.230 nan 0.000 0.432 449 A N -0.368 122.479 122.820 0.045 0.000 2.015 449 A HA -0.098 4.226 4.320 0.006 0.000 0.219 449 A C 1.925 179.489 177.584 -0.033 0.000 1.163 449 A CA 1.613 53.636 52.037 -0.022 0.000 0.646 449 A CB -0.544 18.405 19.000 -0.086 0.000 0.806 449 A HN 0.367 nan 8.150 nan 0.000 0.448 450 V N -4.558 115.342 119.914 -0.023 0.000 3.376 450 V HA 0.572 4.695 4.120 0.006 0.000 0.313 450 V C 1.174 177.263 176.094 -0.008 0.000 1.393 450 V CA 0.574 62.854 62.300 -0.033 0.000 1.125 450 V CB -0.726 31.061 31.823 -0.061 0.000 1.037 450 V HN 1.372 nan 8.190 nan 0.000 0.440 451 G N 0.219 109.027 108.800 0.013 0.000 2.162 451 G HA2 -0.396 3.567 3.960 0.006 0.000 0.260 451 G HA3 -0.396 3.567 3.960 0.006 0.000 0.260 451 G C 0.412 175.295 174.900 -0.028 0.000 0.976 451 G CA 0.671 45.775 45.100 0.006 0.000 0.655 451 G HN 0.634 nan 8.290 nan 0.000 0.533 452 F N 0.229 120.029 119.950 -0.251 0.000 2.134 452 F HA 0.254 4.785 4.527 0.006 0.000 0.299 452 F C 1.243 176.683 175.800 -0.600 0.000 1.097 452 F CA 1.473 59.165 58.000 -0.513 0.000 1.264 452 F CB 0.116 38.652 39.000 -0.773 0.000 1.001 452 F HN 0.254 nan 8.300 nan 0.000 0.479 453 W N 1.115 122.412 121.300 -0.005 0.000 2.689 453 W HA 0.257 4.921 4.660 0.006 0.000 0.340 453 W C 0.996 177.524 176.519 0.015 0.000 1.060 453 W CA -0.516 56.800 57.345 -0.049 0.000 1.218 453 W CB 0.960 30.382 29.460 -0.062 0.000 1.410 453 W HN 0.087 nan 8.180 nan 0.000 0.528 454 E N 0.193 120.534 120.200 0.235 0.000 2.415 454 E HA 0.106 4.459 4.350 0.006 0.000 0.197 454 E C 0.337 177.026 176.600 0.148 0.000 1.007 454 E CA 0.268 56.754 56.400 0.143 0.000 0.890 454 E CB 1.055 30.802 29.700 0.078 0.000 0.891 454 E HN 0.073 nan 8.360 nan 0.000 0.496 455 S N 0.218 116.038 115.700 0.200 0.000 2.536 455 S HA 0.190 4.663 4.470 0.006 0.000 0.271 455 S C 0.164 174.838 174.600 0.122 0.000 1.134 455 S CA -0.843 57.429 58.200 0.120 0.000 0.897 455 S CB 1.592 64.829 63.200 0.061 0.000 1.094 455 S HN 0.259 nan 8.310 nan 0.000 0.473 456 K N 2.036 122.415 120.400 -0.035 0.000 2.362 456 K HA -0.019 4.305 4.320 0.006 0.000 0.200 456 K C 0.308 176.740 176.600 -0.280 0.000 1.046 456 K CA 1.176 57.315 56.287 -0.247 0.000 0.952 456 K CB -0.226 31.864 32.500 -0.683 0.000 0.753 456 K HN 0.436 nan 8.250 nan 0.000 0.466 457 D N 2.402 122.713 120.400 -0.149 0.000 2.221 457 D HA -0.162 4.482 4.640 0.006 0.000 0.204 457 D C 1.109 177.374 176.300 -0.059 0.000 0.982 457 D CA 1.102 55.071 54.000 -0.052 0.000 0.857 457 D CB -0.238 40.547 40.800 -0.025 0.000 0.934 457 D HN 0.313 nan 8.370 nan 0.000 0.475 458 D N 0.309 120.667 120.400 -0.069 0.000 2.221 458 D HA -0.119 4.525 4.640 0.006 0.000 0.204 458 D C 2.196 178.354 176.300 -0.236 0.000 0.982 458 D CA 0.348 54.304 54.000 -0.074 0.000 0.857 458 D CB -0.180 40.649 40.800 0.050 0.000 0.934 458 D HN 0.347 nan 8.370 nan 0.000 0.475 459 I N 0.931 121.207 120.570 -0.490 0.000 2.202 459 I HA -0.228 3.946 4.170 0.006 0.000 0.242 459 I C 2.496 178.482 176.117 -0.217 0.000 1.091 459 I CA 0.943 61.917 61.300 -0.544 0.000 1.368 459 I CB -0.259 37.314 38.000 -0.712 0.000 1.058 459 I HN -0.059 nan 8.210 nan 0.000 0.410 460 A N 1.107 123.831 122.820 -0.160 0.000 1.883 460 A HA -0.231 4.093 4.320 0.006 0.000 0.217 460 A C 2.321 179.897 177.584 -0.013 0.000 1.186 460 A CA 1.748 53.714 52.037 -0.118 0.000 0.624 460 A CB -0.478 18.471 19.000 -0.085 0.000 0.822 460 A HN 0.330 nan 8.150 nan 0.000 0.444 461 K N -0.428 119.967 120.400 -0.008 0.000 2.097 461 K HA -0.106 4.218 4.320 0.006 0.000 0.205 461 K C 1.756 178.393 176.600 0.062 0.000 1.050 461 K CA 1.592 57.897 56.287 0.030 0.000 0.938 461 K CB -0.291 32.223 32.500 0.024 0.000 0.718 461 K HN 0.611 nan 8.250 nan 0.000 0.442 462 N N -0.217 118.510 118.700 0.046 0.000 2.270 462 N HA -0.114 4.630 4.740 0.006 0.000 0.181 462 N C 0.179 175.749 175.510 0.101 0.000 1.016 462 N CA -0.115 52.973 53.050 0.064 0.000 0.870 462 N CB -0.005 38.507 38.487 0.042 0.000 0.979 462 N HN 0.165 nan 8.380 nan 0.000 0.431 463 W N 3.037 124.291 121.300 -0.075 0.000 2.409 463 W HA -0.055 4.608 4.660 0.006 0.000 0.338 463 W C 0.171 176.670 176.519 -0.033 0.000 1.273 463 W CA 0.665 57.971 57.345 -0.063 0.000 1.299 463 W CB 0.340 29.739 29.460 -0.101 0.000 1.192 463 W HN -0.186 nan 8.180 nan 0.000 0.565 464 K N 5.544 125.682 120.400 -0.437 0.000 2.482 464 K HA 0.388 4.712 4.320 0.006 0.000 0.251 464 K C -1.495 174.631 176.600 -0.790 0.000 0.936 464 K CA -1.084 54.981 56.287 -0.370 0.000 0.791 464 K CB 1.117 33.498 32.500 -0.198 0.000 1.213 464 K HN 0.421 nan 8.250 nan 0.000 0.428 465 L N 3.769 124.699 121.223 -0.488 0.000 2.361 465 L HA 0.200 4.544 4.340 0.006 0.000 0.278 465 L C 0.948 177.665 176.870 -0.256 0.000 1.113 465 L CA 0.756 55.341 54.840 -0.425 0.000 0.849 465 L CB 0.956 42.997 42.059 -0.029 0.000 1.155 465 L HN 0.919 nan 8.230 nan 0.000 0.452 466 E N 3.055 123.111 120.200 -0.241 0.000 2.099 466 E HA 0.008 4.362 4.350 0.006 0.000 0.191 466 E C -0.291 176.249 176.600 -0.100 0.000 0.962 466 E CA 0.396 56.713 56.400 -0.139 0.000 0.826 466 E CB 0.444 30.079 29.700 -0.109 0.000 0.788 466 E HN 0.738 nan 8.360 nan 0.000 0.461 467 E N 0.066 120.219 120.200 -0.078 0.000 2.347 467 E HA 0.200 4.553 4.350 0.006 0.000 0.285 467 E C -1.712 174.824 176.600 -0.106 0.000 0.925 467 E CA -0.688 55.616 56.400 -0.160 0.000 0.779 467 E CB 1.446 30.987 29.700 -0.266 0.000 1.233 467 E HN -0.027 nan 8.360 nan 0.000 0.414 468 K N 4.738 125.042 120.400 -0.160 0.000 2.293 468 K HA 0.374 4.698 4.320 0.006 0.000 0.267 468 K C -1.327 175.172 176.600 -0.168 0.000 1.010 468 K CA -0.595 55.671 56.287 -0.035 0.000 0.875 468 K CB 0.460 32.963 32.500 0.005 0.000 1.106 468 K HN 0.363 nan 8.250 nan 0.000 0.450 469 F N 2.889 122.837 119.950 -0.002 0.000 2.411 469 F HA 0.241 4.772 4.527 0.007 0.000 0.350 469 F C 0.379 176.164 175.800 -0.026 0.000 1.114 469 F CA -0.325 57.663 58.000 -0.020 0.000 1.135 469 F CB 1.066 40.045 39.000 -0.035 0.000 1.120 469 F HN 0.399 nan 8.300 nan 0.000 0.495 470 D N 4.820 125.277 120.400 0.095 0.000 2.256 470 D HA 0.271 4.915 4.640 0.006 0.000 0.246 470 D C -2.528 173.789 176.300 0.028 0.000 1.042 470 D CA -1.566 52.459 54.000 0.042 0.000 0.841 470 D CB 1.819 42.623 40.800 0.007 0.000 1.223 470 D HN 0.138 nan 8.370 nan 0.000 0.470 471 P HA 0.097 nan 4.420 nan 0.000 0.271 471 P C -0.451 176.833 177.300 -0.026 0.000 1.220 471 P CA -0.071 63.008 63.100 -0.034 0.000 0.768 471 P CB 0.874 32.541 31.700 -0.056 0.000 0.848 475 E N 2.180 122.385 120.200 0.008 0.000 2.077 475 E HA -0.027 4.327 4.350 0.006 0.000 0.193 475 E C 1.949 178.567 176.600 0.030 0.000 0.989 475 E CA 2.340 58.747 56.400 0.011 0.000 0.800 475 E CB -0.543 29.163 29.700 0.009 0.000 0.746 475 E HN 0.564 nan 8.360 nan 0.000 0.452 476 G N 0.554 109.375 108.800 0.034 0.000 2.469 476 G HA2 -0.383 3.581 3.960 0.006 0.000 0.219 476 G HA3 -0.383 3.581 3.960 0.006 0.000 0.219 476 G C 1.568 176.507 174.900 0.064 0.000 1.150 476 G CA 0.981 46.109 45.100 0.047 0.000 0.763 476 G HN 0.476 nan 8.290 nan 0.000 0.561 477 E N 0.170 120.408 120.200 0.063 0.000 2.051 477 E HA -0.173 4.180 4.350 0.006 0.000 0.192 477 E C 2.480 179.146 176.600 0.111 0.000 0.991 477 E CA 1.016 57.469 56.400 0.088 0.000 0.799 477 E CB -0.171 29.576 29.700 0.078 0.000 0.748 477 E HN 0.445 nan 8.360 nan 0.000 0.449 478 R N 0.317 120.861 120.500 0.073 0.000 2.083 478 R HA -0.177 4.167 4.340 0.006 0.000 0.237 478 R C 2.120 178.508 176.300 0.148 0.000 1.137 478 R CA 1.852 57.995 56.100 0.072 0.000 0.951 478 R CB -0.038 30.257 30.300 -0.010 0.000 0.851 478 R HN 0.127 nan 8.270 nan 0.000 0.434 479 E N 0.650 120.924 120.200 0.124 0.000 2.106 479 E HA -0.190 4.163 4.350 0.006 0.000 0.192 479 E C 1.746 178.447 176.600 0.169 0.000 0.984 479 E CA 1.038 57.531 56.400 0.154 0.000 0.806 479 E CB -0.154 29.608 29.700 0.104 0.000 0.750 479 E HN 0.400 nan 8.360 nan 0.000 0.458 480 K N 0.829 121.318 120.400 0.148 0.000 2.002 480 K HA -0.082 4.242 4.320 0.006 0.000 0.209 480 K C 2.341 179.067 176.600 0.211 0.000 1.048 480 K CA 0.808 57.183 56.287 0.147 0.000 0.930 480 K CB -0.140 32.439 32.500 0.132 0.000 0.714 480 K HN 0.036 nan 8.250 nan 0.000 0.438 481 L N -0.021 121.373 121.223 0.286 0.000 2.012 481 L HA -0.229 4.115 4.340 0.006 0.000 0.210 481 L C 2.561 179.687 176.870 0.427 0.000 1.073 481 L CA 1.434 56.537 54.840 0.439 0.000 0.748 481 L CB -0.540 41.831 42.059 0.520 0.000 0.891 481 L HN 0.303 nan 8.230 nan 0.000 0.431 482 Y N 0.420 120.852 120.300 0.220 0.000 2.373 482 Y HA -0.161 4.393 4.550 0.007 0.000 0.293 482 Y C 2.751 178.676 175.900 0.042 0.000 1.129 482 Y CA 1.122 59.305 58.100 0.138 0.000 1.226 482 Y CB -0.251 38.307 38.460 0.164 0.000 1.000 482 Y HN 0.002 nan 8.280 nan 0.000 0.549 483 R N -0.450 120.065 120.500 0.026 0.000 2.081 483 R HA -0.113 4.231 4.340 0.006 0.000 0.235 483 R C 2.413 178.566 176.300 -0.244 0.000 1.131 483 R CA 1.403 57.432 56.100 -0.119 0.000 0.960 483 R CB -0.759 29.526 30.300 -0.025 0.000 0.856 483 R HN 0.471 nan 8.270 nan 0.000 0.436 484 G N 0.432 109.111 108.800 -0.202 0.000 2.408 484 G HA2 -0.285 3.679 3.960 0.006 0.000 0.217 484 G HA3 -0.285 3.679 3.960 0.006 0.000 0.217 484 G C 1.260 175.489 174.900 -1.119 0.000 1.150 484 G CA 0.431 45.245 45.100 -0.476 0.000 0.776 484 G HN 0.538 nan 8.290 nan 0.000 0.542 485 W N 1.744 122.291 121.300 -1.255 0.000 2.335 485 W HA -0.099 4.565 4.660 0.008 0.000 0.311 485 W C 1.951 178.008 176.519 -0.770 0.000 1.213 485 W CA 1.540 58.182 57.345 -1.171 0.000 1.274 485 W CB -0.046 28.757 29.460 -1.095 0.000 1.148 485 W HN 0.066 nan 8.180 nan 0.000 0.498 486 K N 0.851 120.809 120.400 -0.737 0.000 2.063 486 K HA -0.216 4.107 4.320 0.006 0.000 0.208 486 K C 1.748 177.970 176.600 -0.630 0.000 1.048 486 K CA 1.785 57.676 56.287 -0.660 0.000 0.928 486 K CB -0.790 31.429 32.500 -0.468 0.000 0.713 486 K HN 0.064 nan 8.250 nan 0.000 0.442 487 K N 1.313 121.365 120.400 -0.581 0.000 2.097 487 K HA -0.036 4.288 4.320 0.006 0.000 0.206 487 K C 1.909 178.066 176.600 -0.737 0.000 1.049 487 K CA 1.390 57.355 56.287 -0.537 0.000 0.933 487 K CB -0.425 31.826 32.500 -0.415 0.000 0.717 487 K HN 0.098 nan 8.250 nan 0.000 0.442 488 A N 0.035 122.296 122.820 -0.932 0.000 1.883 488 A HA -0.135 4.188 4.320 0.006 0.000 0.217 488 A C 2.322 179.292 177.584 -1.023 0.000 1.186 488 A CA 2.005 53.359 52.037 -1.138 0.000 0.624 488 A CB -0.861 17.625 19.000 -0.857 0.000 0.822 488 A HN 0.124 nan 8.150 nan 0.000 0.444 489 V N 0.069 119.364 119.914 -1.032 0.000 2.358 489 V HA -0.267 3.857 4.120 0.006 0.000 0.246 489 V C 2.537 178.243 176.094 -0.646 0.000 1.047 489 V CA 2.265 64.025 62.300 -0.899 0.000 1.035 489 V CB -0.749 30.417 31.823 -1.094 0.000 0.658 489 V HN 0.795 nan 8.190 nan 0.000 0.452 490 E N 0.523 120.386 120.200 -0.562 0.000 2.070 490 E HA -0.285 4.069 4.350 0.006 0.000 0.197 490 E C 2.189 178.588 176.600 -0.335 0.000 1.004 490 E CA 1.747 57.919 56.400 -0.379 0.000 0.805 490 E CB -0.240 29.269 29.700 -0.318 0.000 0.744 490 E HN 0.559 nan 8.360 nan 0.000 0.451 491 A N 0.173 122.720 122.820 -0.455 0.000 1.930 491 A HA -0.130 4.194 4.320 0.006 0.000 0.217 491 A C 2.358 179.872 177.584 -0.117 0.000 1.175 491 A CA 1.827 53.664 52.037 -0.333 0.000 0.627 491 A CB -0.810 17.866 19.000 -0.539 0.000 0.815 491 A HN 0.357 nan 8.150 nan 0.000 0.443 492 T N 0.346 114.803 114.554 -0.161 0.000 2.720 492 T HA -0.198 4.156 4.350 0.006 0.000 0.268 492 T C 1.949 176.647 174.700 -0.003 0.000 1.037 492 T CA 1.756 63.876 62.100 0.033 0.000 1.144 492 T CB -0.305 68.515 68.868 -0.079 0.000 0.864 492 T HN 0.626 nan 8.240 nan 0.000 0.444 493 Q N 0.276 120.004 119.800 -0.121 0.000 2.291 493 Q HA -0.035 4.308 4.340 0.006 0.000 0.206 493 Q C 2.386 178.371 176.000 -0.025 0.000 0.976 493 Q CA 0.781 56.533 55.803 -0.086 0.000 0.875 493 Q CB -0.245 28.408 28.738 -0.141 0.000 0.927 493 Q HN 0.387 nan 8.270 nan 0.000 0.450 494 V N 0.156 120.068 119.914 -0.004 0.000 2.667 494 V HA -0.132 3.991 4.120 0.006 0.000 0.252 494 V C 0.835 176.970 176.094 0.069 0.000 1.065 494 V CA 0.704 63.018 62.300 0.022 0.000 1.083 494 V CB -0.340 31.495 31.823 0.020 0.000 0.692 494 V HN 0.238 nan 8.190 nan 0.000 0.468 495 F N 3.300 123.248 119.950 -0.003 0.000 2.439 495 F HA 0.373 4.902 4.527 0.004 0.000 0.356 495 F C 0.310 176.113 175.800 0.005 0.000 1.161 495 F CA -0.242 57.763 58.000 0.008 0.000 1.151 495 F CB -0.289 38.723 39.000 0.020 0.000 1.222 495 F HN -0.105 nan 8.300 nan 0.000 0.558 496 K N 4.346 124.451 120.400 -0.492 0.000 2.507 496 K HA 0.360 4.684 4.320 0.006 0.000 0.251 496 K C -0.496 175.841 176.600 -0.438 0.000 0.943 496 K CA -0.588 55.481 56.287 -0.363 0.000 0.794 496 K CB 1.880 34.288 32.500 -0.153 0.000 1.188 496 K HN 0.600 nan 8.250 nan 0.000 0.428 497 T N -1.047 113.284 114.554 -0.372 0.000 2.930 497 T HA 0.592 4.945 4.350 0.006 0.000 0.290 497 T C 0.002 174.628 174.700 -0.124 0.000 1.052 497 T CA -0.833 61.106 62.100 -0.270 0.000 1.017 497 T CB 1.948 70.653 68.868 -0.272 0.000 1.137 497 T HN 0.507 nan 8.240 nan 0.000 0.511 498 E N 0.000 120.152 120.200 -0.081 0.000 2.725 498 E HA 0.000 4.354 4.350 0.006 0.000 0.291 498 E CA 0.000 56.378 56.400 -0.037 0.000 0.976 498 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440