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 3m5w_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXRVLTGLQP SGDLHIGNYF GAIKQXVDAQ EKSQXFXFIA NYHAXTSSQD DATA SEQUENCE GEKLKQNSLK AAAAFLSLGI DPQKSVFWLQ SDVKEVXELY WILSQFTPXG DATA SEQUENCE LLERAHSYKD XXXXXXXASH GLFSYPVLXA ADILLFDTRI VPVGKDQIQH DATA SEQUENCE VEIARDIALK VNNEWGEIFT LPEARVXXXX AVVVGTDGAK XSKSYQNTID DATA SEQUENCE IFSSEKTLKK QISSIVTDST ALEDPKDHEN CNIFKIAKLF LDESGQKELQ DATA SEQUENCE IRYEKGGEGY GHFKIYLNEL VNAYFKEARE KYNELLEKPS HLKEILDFGA DATA SEQUENCE TKARKIAQEK XQKIYEKIGL 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 0.000 177.608 177.584 0.041 0.000 1.274 0 A CA 0.000 52.059 52.037 0.036 0.000 0.836 0 A CB 0.000 19.025 19.000 0.042 0.000 0.831 3 V N 5.762 125.717 119.914 0.069 0.000 2.398 3 V HA 0.544 4.664 4.120 -0.001 0.000 0.286 3 V C -0.454 175.706 176.094 0.110 0.000 1.026 3 V CA -0.717 61.626 62.300 0.072 0.000 0.868 3 V CB 1.488 33.353 31.823 0.071 0.000 0.982 3 V HN 0.623 nan 8.190 nan 0.000 0.443 4 L N 5.127 126.400 121.223 0.083 0.000 2.381 4 L HA 0.818 5.157 4.340 -0.001 0.000 0.274 4 L C -0.272 176.634 176.870 0.059 0.000 0.988 4 L CA 0.371 55.287 54.840 0.127 0.000 0.824 4 L CB 2.357 44.493 42.059 0.129 0.000 1.263 4 L HN 0.682 nan 8.230 nan 0.000 0.410 5 T N 3.581 118.123 114.554 -0.021 0.000 2.812 5 T HA 0.653 5.002 4.350 -0.001 0.000 0.282 5 T C 0.141 174.496 174.700 -0.575 0.000 0.990 5 T CA -0.381 61.600 62.100 -0.199 0.000 0.960 5 T CB 1.498 70.250 68.868 -0.195 0.000 0.948 5 T HN 0.837 nan 8.240 nan 0.000 0.438 6 G N 2.149 110.485 108.800 -0.774 0.000 2.476 6 G HA2 0.567 4.526 3.960 -0.001 0.000 0.269 6 G HA3 0.567 4.526 3.960 -0.001 0.000 0.269 6 G C -1.177 173.208 174.900 -0.857 0.000 1.195 6 G CA -0.412 43.743 45.100 -1.574 0.000 0.843 6 G HN 0.476 nan 8.290 nan 0.000 0.545 7 L N 0.659 121.381 121.223 -0.835 0.000 2.381 7 L HA 0.372 4.712 4.340 -0.001 0.000 0.274 7 L C 0.109 176.808 176.870 -0.286 0.000 0.988 7 L CA -1.046 53.477 54.840 -0.529 0.000 0.824 7 L CB 1.827 43.410 42.059 -0.792 0.000 1.263 7 L HN 0.587 nan 8.230 nan 0.000 0.410 8 Q N 5.185 124.915 119.800 -0.117 0.000 2.281 8 Q HA 0.200 4.539 4.340 -0.001 0.000 0.267 8 Q C -1.283 174.746 176.000 0.048 0.000 1.053 8 Q CA -0.995 54.787 55.803 -0.035 0.000 0.905 8 Q CB 1.063 29.793 28.738 -0.015 0.000 1.195 8 Q HN 0.338 nan 8.270 nan 0.000 0.398 9 P HA -0.082 nan 4.420 nan 0.000 0.225 9 P C 0.109 177.442 177.300 0.055 0.000 1.156 9 P CA 0.432 63.571 63.100 0.065 0.000 0.787 9 P CB 0.404 32.123 31.700 0.030 0.000 0.802 10 S N -0.391 115.330 115.700 0.035 0.000 2.531 10 S HA 0.458 4.927 4.470 -0.001 0.000 0.279 10 S C 0.784 175.402 174.600 0.031 0.000 1.305 10 S CA 0.613 58.829 58.200 0.028 0.000 1.058 10 S CB -0.786 62.424 63.200 0.016 0.000 0.899 10 S HN 0.541 nan 8.310 nan 0.000 0.493 11 G N 4.495 113.314 108.800 0.031 0.000 2.482 11 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.214 11 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.214 11 G C -1.611 173.307 174.900 0.030 0.000 1.271 11 G CA -0.227 44.892 45.100 0.031 0.000 0.944 11 G HN 0.699 nan 8.290 nan 0.000 0.568 12 D N 0.424 120.843 120.400 0.032 0.000 2.629 12 D HA 0.540 5.179 4.640 -0.001 0.000 0.250 12 D C 0.410 176.710 176.300 0.000 0.000 1.126 12 D CA -0.412 53.602 54.000 0.023 0.000 0.852 12 D CB 1.691 42.510 40.800 0.031 0.000 1.335 12 D HN 0.517 nan 8.370 nan 0.000 0.518 13 L N 2.881 124.076 121.223 -0.047 0.000 2.453 13 L HA 0.103 4.442 4.340 -0.001 0.000 0.272 13 L C 0.522 177.301 176.870 -0.150 0.000 1.182 13 L CA 0.197 54.945 54.840 -0.153 0.000 0.858 13 L CB 0.066 42.017 42.059 -0.179 0.000 1.120 13 L HN 0.504 nan 8.230 nan 0.000 0.474 14 H N 0.855 119.861 119.070 -0.107 0.000 2.812 14 H HA 0.371 4.926 4.556 -0.001 0.000 0.355 14 H C 0.697 175.979 175.328 -0.077 0.000 1.207 14 H CA -1.026 54.950 56.048 -0.121 0.000 1.217 14 H CB 0.802 30.532 29.762 -0.054 0.000 1.874 14 H HN 0.493 nan 8.280 nan 0.000 0.581 15 I N -1.869 118.829 120.570 0.213 0.000 2.830 15 I HA 0.154 4.323 4.170 -0.001 0.000 0.263 15 I C 1.737 178.122 176.117 0.446 0.000 1.230 15 I CA 1.140 62.620 61.300 0.300 0.000 1.480 15 I CB -0.525 37.720 38.000 0.409 0.000 1.095 15 I HN 0.690 nan 8.210 nan 0.000 0.455 16 G N 2.113 111.238 108.800 0.542 0.000 2.433 16 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.216 16 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.216 16 G C 1.291 176.311 174.900 0.201 0.000 1.186 16 G CA 1.224 46.579 45.100 0.425 0.000 0.779 16 G HN 0.554 nan 8.290 nan 0.000 0.543 17 N N -0.715 117.917 118.700 -0.113 0.000 2.091 17 N HA -0.240 4.499 4.740 -0.001 0.000 0.193 17 N C 1.947 177.444 175.510 -0.021 0.000 1.021 17 N CA 1.610 54.558 53.050 -0.171 0.000 0.862 17 N CB -0.277 37.981 38.487 -0.381 0.000 1.018 17 N HN 0.456 nan 8.380 nan 0.000 0.429 18 Y N 0.565 120.799 120.300 -0.109 0.000 2.114 18 Y HA -0.095 4.455 4.550 -0.001 0.000 0.284 18 Y C 1.588 177.376 175.900 -0.188 0.000 1.119 18 Y CA 1.439 59.438 58.100 -0.168 0.000 1.108 18 Y CB -0.523 37.808 38.460 -0.215 0.000 0.995 18 Y HN -0.048 nan 8.280 nan 0.000 0.491 19 F N -0.180 119.763 119.950 -0.012 0.000 2.661 19 F HA 0.109 4.635 4.527 -0.001 0.000 0.298 19 F C 2.304 178.036 175.800 -0.114 0.000 1.137 19 F CA 0.979 58.889 58.000 -0.149 0.000 1.454 19 F CB -0.522 38.416 39.000 -0.103 0.000 1.103 19 F HN 0.173 nan 8.300 nan 0.000 0.577 20 G N -0.970 107.879 108.800 0.081 0.000 2.490 20 G HA2 0.222 4.182 3.960 -0.001 0.000 0.211 20 G HA3 0.222 4.182 3.960 -0.001 0.000 0.211 20 G C 1.526 176.425 174.900 -0.002 0.000 1.159 20 G CA 0.815 45.946 45.100 0.051 0.000 0.819 20 G HN 0.360 nan 8.290 nan 0.000 0.539 21 A N -0.146 122.656 122.820 -0.030 0.000 1.971 21 A HA 0.460 4.779 4.320 -0.001 0.000 0.200 21 A C 2.142 179.686 177.584 -0.067 0.000 1.658 21 A CA 0.168 52.184 52.037 -0.035 0.000 0.962 21 A CB -0.109 18.883 19.000 -0.013 0.000 1.053 21 A HN 0.147 nan 8.150 nan 0.000 0.533 22 I N 0.453 120.969 120.570 -0.089 0.000 2.202 22 I HA -0.200 3.969 4.170 -0.001 0.000 0.242 22 I C 2.486 178.498 176.117 -0.175 0.000 1.091 22 I CA 1.827 63.085 61.300 -0.070 0.000 1.368 22 I CB -0.188 37.806 38.000 -0.009 0.000 1.058 22 I HN 0.399 nan 8.210 nan 0.000 0.410 23 K N 1.044 121.212 120.400 -0.386 0.000 2.063 23 K HA -0.199 4.120 4.320 -0.001 0.000 0.208 23 K C 1.042 177.519 176.600 -0.204 0.000 1.048 23 K CA 1.175 57.204 56.287 -0.430 0.000 0.928 23 K CB 0.020 32.109 32.500 -0.685 0.000 0.713 23 K HN 0.209 nan 8.250 nan 0.000 0.442 27 D N 1.421 121.798 120.400 -0.039 0.000 2.355 27 D HA 0.215 4.854 4.640 -0.001 0.000 0.218 27 D C 1.720 178.013 176.300 -0.012 0.000 1.004 27 D CA 1.151 55.136 54.000 -0.026 0.000 0.880 27 D CB 0.484 41.265 40.800 -0.032 0.000 0.911 27 D HN 0.539 nan 8.370 nan 0.000 0.528 28 A N 0.230 123.044 122.820 -0.010 0.000 2.275 28 A HA -0.005 4.314 4.320 -0.001 0.000 0.212 28 A C 1.822 179.415 177.584 0.015 0.000 1.201 28 A CA 0.087 52.126 52.037 0.003 0.000 0.843 28 A CB -0.123 18.880 19.000 0.004 0.000 0.873 28 A HN 0.061 nan 8.150 nan 0.000 0.492 29 Q N -0.211 119.595 119.800 0.009 0.000 2.500 29 Q HA -0.111 4.228 4.340 -0.001 0.000 0.213 29 Q C 1.286 177.300 176.000 0.024 0.000 0.974 29 Q CA 1.073 56.887 55.803 0.018 0.000 0.918 29 Q CB 0.038 28.780 28.738 0.006 0.000 0.980 29 Q HN 0.754 nan 8.270 nan 0.000 0.505 30 E N 0.559 120.771 120.200 0.020 0.000 2.140 30 E HA -0.089 4.260 4.350 -0.001 0.000 0.191 30 E C 1.391 178.007 176.600 0.027 0.000 0.973 30 E CA 0.635 57.048 56.400 0.022 0.000 0.829 30 E CB 0.202 29.911 29.700 0.016 0.000 0.781 30 E HN 0.300 nan 8.360 nan 0.000 0.466 31 K N 0.734 121.150 120.400 0.027 0.000 2.444 31 K HA 0.088 4.408 4.320 -0.001 0.000 0.193 31 K C 0.293 176.918 176.600 0.041 0.000 1.024 31 K CA 0.256 56.561 56.287 0.030 0.000 1.077 31 K CB 0.362 32.877 32.500 0.024 0.000 0.833 31 K HN -0.032 nan 8.250 nan 0.000 0.517 32 S N -0.637 115.094 115.700 0.052 0.000 2.567 32 S HA 0.149 4.618 4.470 -0.001 0.000 0.270 32 S C -1.069 173.587 174.600 0.092 0.000 1.152 32 S CA -1.139 57.105 58.200 0.074 0.000 0.835 32 S CB 1.734 64.981 63.200 0.078 0.000 1.115 32 S HN 0.210 nan 8.310 nan 0.000 0.459 38 I N 3.524 123.827 120.570 -0.445 0.000 2.573 38 I HA 0.348 4.518 4.170 -0.001 0.000 0.295 38 I C 0.995 177.059 176.117 -0.087 0.000 1.141 38 I CA 0.222 61.356 61.300 -0.276 0.000 1.364 38 I CB 0.248 38.143 38.000 -0.177 0.000 1.447 38 I HN 0.788 nan 8.210 nan 0.000 0.571 39 A N 6.538 129.347 122.820 -0.019 0.000 2.897 39 A HA 0.049 4.368 4.320 -0.001 0.000 0.287 39 A C 1.412 179.081 177.584 0.143 0.000 1.748 39 A CA -0.253 51.949 52.037 0.275 0.000 1.397 39 A CB -0.751 18.471 19.000 0.370 0.000 1.049 39 A HN 0.798 nan 8.150 nan 0.000 0.592 40 N N 0.842 119.554 118.700 0.020 0.000 2.463 40 N HA -0.134 4.605 4.740 -0.001 0.000 0.181 40 N C 0.745 176.277 175.510 0.037 0.000 1.078 40 N CA 0.713 53.754 53.050 -0.015 0.000 0.902 40 N CB -0.353 38.078 38.487 -0.093 0.000 0.970 40 N HN 0.553 nan 8.380 nan 0.000 0.451 41 Y N 1.463 121.770 120.300 0.012 0.000 2.200 41 Y HA -0.059 4.490 4.550 -0.001 0.000 0.290 41 Y C 1.916 177.723 175.900 -0.155 0.000 1.137 41 Y CA 0.850 58.891 58.100 -0.098 0.000 1.163 41 Y CB -0.911 37.434 38.460 -0.192 0.000 0.988 41 Y HN 0.249 nan 8.280 nan 0.000 0.518 42 H N -0.826 118.322 119.070 0.130 0.000 2.491 42 H HA 0.184 4.740 4.556 -0.001 0.000 0.290 42 H C 1.462 176.764 175.328 -0.044 0.000 1.050 42 H CA 0.349 56.395 56.048 -0.003 0.000 1.309 42 H CB -0.221 29.518 29.762 -0.040 0.000 1.392 42 H HN 0.221 nan 8.280 nan 0.000 0.554 46 S N 0.886 116.589 115.700 0.006 0.000 2.556 46 S HA 0.621 5.090 4.470 -0.001 0.000 0.216 46 S C 0.502 175.115 174.600 0.022 0.000 0.970 46 S CA 0.346 58.554 58.200 0.014 0.000 0.912 46 S CB 0.365 63.566 63.200 0.001 0.000 0.790 46 S HN 0.858 nan 8.310 nan 0.000 0.504 47 S N -0.024 115.691 115.700 0.025 0.000 2.535 47 S HA 0.504 4.973 4.470 -0.001 0.000 0.272 47 S C -1.460 173.158 174.600 0.031 0.000 1.149 47 S CA -0.532 57.685 58.200 0.028 0.000 0.888 47 S CB 1.651 64.866 63.200 0.024 0.000 1.110 47 S HN 0.122 nan 8.310 nan 0.000 0.463 48 Q N 1.445 121.264 119.800 0.031 0.000 2.135 48 Q HA 0.305 4.644 4.340 -0.001 0.000 0.222 48 Q C -0.997 175.019 176.000 0.028 0.000 0.808 48 Q CA -0.257 55.565 55.803 0.032 0.000 1.049 48 Q CB 0.714 29.473 28.738 0.034 0.000 1.168 48 Q HN 0.634 nan 8.270 nan 0.000 0.483 49 D N 0.038 120.453 120.400 0.025 0.000 2.359 49 D HA 0.106 4.745 4.640 -0.001 0.000 0.250 49 D C 1.226 177.539 176.300 0.022 0.000 1.264 49 D CA 0.223 54.237 54.000 0.022 0.000 0.911 49 D CB 0.772 41.585 40.800 0.021 0.000 1.056 49 D HN 0.273 nan 8.370 nan 0.000 0.499 50 G N 3.518 112.331 108.800 0.022 0.000 2.446 50 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.217 50 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.217 50 G C 1.285 176.195 174.900 0.017 0.000 1.168 50 G CA 0.426 45.538 45.100 0.021 0.000 0.771 50 G HN 0.564 nan 8.290 nan 0.000 0.551 51 E N -0.105 120.104 120.200 0.015 0.000 2.153 51 E HA -0.089 4.260 4.350 -0.001 0.000 0.194 51 E C 2.340 178.947 176.600 0.012 0.000 0.988 51 E CA 1.043 57.450 56.400 0.012 0.000 0.811 51 E CB -0.030 29.676 29.700 0.011 0.000 0.746 51 E HN 0.521 nan 8.360 nan 0.000 0.466 52 K N 0.864 121.273 120.400 0.014 0.000 2.103 52 K HA -0.100 4.219 4.320 -0.001 0.000 0.204 52 K C 2.005 178.614 176.600 0.016 0.000 1.052 52 K CA 0.704 57.001 56.287 0.016 0.000 0.945 52 K CB 0.039 32.550 32.500 0.018 0.000 0.722 52 K HN 0.056 nan 8.250 nan 0.000 0.443 53 L N 1.081 122.314 121.223 0.017 0.000 2.083 53 L HA -0.143 4.196 4.340 -0.001 0.000 0.209 53 L C 2.728 179.603 176.870 0.009 0.000 1.083 53 L CA 1.322 56.172 54.840 0.016 0.000 0.752 53 L CB -0.394 41.678 42.059 0.021 0.000 0.899 53 L HN 0.229 nan 8.230 nan 0.000 0.433 54 K N -0.261 120.143 120.400 0.007 0.000 2.002 54 K HA -0.244 4.075 4.320 -0.001 0.000 0.209 54 K C 2.300 178.898 176.600 -0.004 0.000 1.048 54 K CA 1.450 57.736 56.287 -0.001 0.000 0.930 54 K CB 0.019 32.519 32.500 0.000 0.000 0.714 54 K HN 0.052 nan 8.250 nan 0.000 0.438 55 Q N 1.179 120.978 119.800 -0.001 0.000 2.096 55 Q HA -0.126 4.213 4.340 -0.001 0.000 0.204 55 Q C 1.509 177.512 176.000 0.004 0.000 0.982 55 Q CA 1.854 57.655 55.803 -0.003 0.000 0.850 55 Q CB -0.385 28.355 28.738 0.003 0.000 0.901 55 Q HN 0.412 nan 8.270 nan 0.000 0.422 56 N N -1.086 117.622 118.700 0.013 0.000 2.149 56 N HA -0.137 4.603 4.740 -0.001 0.000 0.188 56 N C 1.599 177.125 175.510 0.027 0.000 1.019 56 N CA 1.114 54.178 53.050 0.024 0.000 0.857 56 N CB -0.013 38.489 38.487 0.025 0.000 0.997 56 N HN 0.107 nan 8.380 nan 0.000 0.426 57 S N 0.960 116.667 115.700 0.011 0.000 2.357 57 S HA 0.029 4.499 4.470 -0.001 0.000 0.221 57 S C 1.997 176.600 174.600 0.005 0.000 1.031 57 S CA 0.520 58.722 58.200 0.004 0.000 0.982 57 S CB -0.161 63.025 63.200 -0.024 0.000 0.853 57 S HN 0.241 nan 8.310 nan 0.000 0.458 58 L N 1.168 122.383 121.223 -0.014 0.000 2.042 58 L HA -0.170 4.169 4.340 -0.001 0.000 0.210 58 L C 2.413 179.259 176.870 -0.040 0.000 1.076 58 L CA 1.429 56.250 54.840 -0.033 0.000 0.749 58 L CB -0.458 41.569 42.059 -0.053 0.000 0.893 58 L HN 0.306 nan 8.230 nan 0.000 0.432 59 K N -0.386 120.000 120.400 -0.023 0.000 2.103 59 K HA -0.073 4.246 4.320 -0.001 0.000 0.204 59 K C 2.217 178.851 176.600 0.056 0.000 1.052 59 K CA 1.108 57.389 56.287 -0.010 0.000 0.945 59 K CB -0.141 32.390 32.500 0.052 0.000 0.722 59 K HN 0.250 nan 8.250 nan 0.000 0.443 60 A N 1.661 124.534 122.820 0.088 0.000 1.902 60 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 60 A C 2.371 180.149 177.584 0.325 0.000 1.181 60 A CA 1.892 54.045 52.037 0.193 0.000 0.623 60 A CB -0.756 18.385 19.000 0.234 0.000 0.818 60 A HN 0.326 nan 8.150 nan 0.000 0.443 61 A N -0.000 122.956 122.820 0.228 0.000 1.859 61 A HA 0.058 4.377 4.320 -0.001 0.000 0.217 61 A C 2.558 180.290 177.584 0.248 0.000 1.198 61 A CA 2.617 54.831 52.037 0.294 0.000 0.629 61 A CB -1.225 17.848 19.000 0.122 0.000 0.830 61 A HN 1.165 nan 8.150 nan 0.000 0.446 62 A N -0.502 122.356 122.820 0.063 0.000 1.933 62 A HA 0.189 4.508 4.320 -0.001 0.000 0.218 62 A C 2.506 180.096 177.584 0.010 0.000 1.175 62 A CA 2.112 54.131 52.037 -0.030 0.000 0.628 62 A CB -1.015 17.809 19.000 -0.294 0.000 0.814 62 A HN 1.125 nan 8.150 nan 0.000 0.444 63 A N -1.013 121.776 122.820 -0.050 0.000 1.902 63 A HA -0.021 4.298 4.320 -0.001 0.000 0.217 63 A C 1.940 179.413 177.584 -0.187 0.000 1.181 63 A CA 1.581 53.392 52.037 -0.377 0.000 0.623 63 A CB -0.746 17.917 19.000 -0.562 0.000 0.818 63 A HN 0.467 nan 8.150 nan 0.000 0.443 64 F N -0.173 119.777 119.950 -0.001 0.000 2.206 64 F HA -0.024 4.502 4.527 -0.001 0.000 0.298 64 F C 2.097 177.813 175.800 -0.141 0.000 1.090 64 F CA 1.036 58.994 58.000 -0.070 0.000 1.323 64 F CB -0.424 38.482 39.000 -0.157 0.000 1.028 64 F HN 0.087 nan 8.300 nan 0.000 0.492 65 L N -0.337 120.910 121.223 0.040 0.000 1.994 65 L HA -0.246 4.093 4.340 -0.001 0.000 0.208 65 L C 2.670 179.569 176.870 0.047 0.000 1.071 65 L CA 1.777 56.610 54.840 -0.012 0.000 0.745 65 L CB -0.943 41.139 42.059 0.038 0.000 0.892 65 L HN 0.217 nan 8.230 nan 0.000 0.431 66 S N -0.337 115.420 115.700 0.095 0.000 2.423 66 S HA -0.101 4.368 4.470 -0.001 0.000 0.231 66 S C 1.736 176.453 174.600 0.194 0.000 1.014 66 S CA 0.749 59.044 58.200 0.159 0.000 0.965 66 S CB -0.537 62.807 63.200 0.241 0.000 0.785 66 S HN 0.392 nan 8.310 nan 0.000 0.495 67 L N 1.021 122.364 121.223 0.199 0.000 2.599 67 L HA 0.317 4.656 4.340 -0.001 0.000 0.230 67 L C 1.680 178.648 176.870 0.163 0.000 1.141 67 L CA 0.411 55.392 54.840 0.235 0.000 0.877 67 L CB -0.372 41.840 42.059 0.254 0.000 1.009 67 L HN 0.652 nan 8.230 nan 0.000 0.447 68 G N 0.168 109.021 108.800 0.088 0.000 2.159 68 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.170 68 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.170 68 G C 0.161 175.053 174.900 -0.014 0.000 1.007 68 G CA -0.703 44.420 45.100 0.040 0.000 0.672 68 G HN 0.174 nan 8.290 nan 0.000 0.507 69 I N 1.897 122.428 120.570 -0.064 0.000 2.587 69 I HA 0.204 4.373 4.170 -0.001 0.000 0.284 69 I C 0.093 176.135 176.117 -0.125 0.000 1.134 69 I CA 0.121 61.320 61.300 -0.168 0.000 1.410 69 I CB 0.804 38.544 38.000 -0.433 0.000 1.392 69 I HN 0.191 nan 8.210 nan 0.000 0.545 70 D N 9.877 130.236 120.400 -0.069 0.000 2.427 70 D HA 0.237 4.876 4.640 -0.001 0.000 0.226 70 D C -1.666 174.650 176.300 0.026 0.000 1.076 70 D CA -2.416 51.575 54.000 -0.017 0.000 0.849 70 D CB 1.449 42.248 40.800 -0.000 0.000 1.052 70 D HN 0.174 nan 8.370 nan 0.000 0.515 71 P HA -0.146 nan 4.420 nan 0.000 0.228 71 P C 1.075 178.525 177.300 0.250 0.000 1.151 71 P CA 0.785 64.004 63.100 0.200 0.000 0.770 71 P CB 0.551 32.387 31.700 0.227 0.000 0.786 72 Q N -0.016 119.870 119.800 0.144 0.000 2.062 72 Q HA -0.068 4.272 4.340 -0.001 0.000 0.196 72 Q C 2.252 178.325 176.000 0.121 0.000 0.967 72 Q CA 1.424 57.325 55.803 0.163 0.000 0.832 72 Q CB -0.249 28.536 28.738 0.077 0.000 0.899 72 Q HN -0.052 nan 8.270 nan 0.000 0.442 73 K N 0.293 120.736 120.400 0.073 0.000 2.025 73 K HA 0.018 4.337 4.320 -0.001 0.000 0.207 73 K C 1.182 177.804 176.600 0.036 0.000 1.049 73 K CA 1.008 57.325 56.287 0.049 0.000 0.933 73 K CB -0.351 32.169 32.500 0.033 0.000 0.714 73 K HN 0.329 nan 8.250 nan 0.000 0.438 74 S N -0.645 115.076 115.700 0.036 0.000 2.767 74 S HA 0.477 4.946 4.470 -0.001 0.000 0.300 74 S C -0.049 174.531 174.600 -0.032 0.000 1.123 74 S CA -0.978 57.222 58.200 0.000 0.000 0.992 74 S CB 1.947 65.158 63.200 0.018 0.000 1.138 74 S HN -0.153 nan 8.310 nan 0.000 0.550 75 V N 2.127 121.935 119.914 -0.177 0.000 2.328 75 V HA 0.554 4.673 4.120 -0.001 0.000 0.278 75 V C -1.272 174.966 176.094 0.241 0.000 1.021 75 V CA -0.426 61.753 62.300 -0.202 0.000 0.838 75 V CB 0.259 31.550 31.823 -0.887 0.000 0.999 75 V HN 0.760 nan 8.190 nan 0.000 0.447 76 F N 7.429 127.486 119.950 0.179 0.000 2.507 76 F HA 0.839 5.365 4.527 -0.001 0.000 0.328 76 F C -0.826 175.179 175.800 0.342 0.000 1.136 76 F CA -1.379 56.750 58.000 0.215 0.000 0.930 76 F CB 1.425 40.472 39.000 0.077 0.000 1.166 76 F HN 0.623 nan 8.300 nan 0.000 0.436 77 W N 5.851 126.783 121.300 -0.613 0.000 3.025 77 W HA 0.644 5.304 4.660 -0.001 0.000 0.343 77 W C -2.532 173.721 176.519 -0.443 0.000 1.246 77 W CA -1.502 55.538 57.345 -0.508 0.000 1.178 77 W CB 0.635 29.964 29.460 -0.218 0.000 1.463 77 W HN 0.587 nan 8.180 nan 0.000 0.578 78 L N 3.051 124.124 121.223 -0.249 0.000 2.290 78 L HA 0.239 4.578 4.340 -0.001 0.000 0.284 78 L C 1.687 178.469 176.870 -0.147 0.000 1.078 78 L CA 0.148 54.834 54.840 -0.257 0.000 0.815 78 L CB 1.332 43.298 42.059 -0.155 0.000 1.162 78 L HN 0.876 nan 8.230 nan 0.000 0.435 79 Q N 1.976 121.619 119.800 -0.263 0.000 2.077 79 Q HA -0.208 4.131 4.340 -0.001 0.000 0.206 79 Q C 1.579 177.461 176.000 -0.197 0.000 0.989 79 Q CA 2.326 58.008 55.803 -0.200 0.000 0.853 79 Q CB 0.055 28.689 28.738 -0.173 0.000 0.907 79 Q HN 0.949 nan 8.270 nan 0.000 0.418 80 S N -0.415 114.958 115.700 -0.545 0.000 2.547 80 S HA -0.100 4.369 4.470 -0.001 0.000 0.235 80 S C 0.929 175.458 174.600 -0.118 0.000 0.980 80 S CA 1.045 58.856 58.200 -0.649 0.000 0.941 80 S CB -0.006 62.758 63.200 -0.727 0.000 0.763 80 S HN 0.349 nan 8.310 nan 0.000 0.532 81 D N 1.172 121.568 120.400 -0.007 0.000 2.289 81 D HA 0.098 4.738 4.640 -0.001 0.000 0.207 81 D C 0.076 176.430 176.300 0.090 0.000 0.966 81 D CA 0.466 54.503 54.000 0.062 0.000 0.868 81 D CB 0.203 41.058 40.800 0.092 0.000 0.943 81 D HN 0.315 nan 8.370 nan 0.000 0.514 82 V N 2.077 122.081 119.914 0.150 0.000 2.217 82 V HA 0.132 4.251 4.120 -0.001 0.000 0.264 82 V C 1.144 177.343 176.094 0.175 0.000 1.107 82 V CA -0.355 62.019 62.300 0.124 0.000 0.913 82 V CB 1.046 32.928 31.823 0.099 0.000 1.153 82 V HN -0.043 nan 8.190 nan 0.000 0.469 83 K N 1.362 121.853 120.400 0.151 0.000 2.439 83 K HA -0.105 4.215 4.320 -0.001 0.000 0.197 83 K C 1.490 178.191 176.600 0.167 0.000 1.041 83 K CA 0.556 56.961 56.287 0.197 0.000 0.970 83 K CB 0.298 32.895 32.500 0.162 0.000 0.773 83 K HN 0.496 nan 8.250 nan 0.000 0.479 84 E N 1.036 121.308 120.200 0.120 0.000 2.187 84 E HA -0.151 4.198 4.350 -0.001 0.000 0.199 84 E C 1.044 177.723 176.600 0.131 0.000 1.004 84 E CA 0.610 57.066 56.400 0.093 0.000 0.813 84 E CB -0.172 29.531 29.700 0.005 0.000 0.736 84 E HN 0.054 nan 8.360 nan 0.000 0.468 88 L N 1.351 122.738 121.223 0.273 0.000 2.109 88 L HA 0.016 4.355 4.340 -0.001 0.000 0.207 88 L C 2.144 179.166 176.870 0.253 0.000 1.086 88 L CA 2.048 57.041 54.840 0.254 0.000 0.760 88 L CB -0.724 41.453 42.059 0.196 0.000 0.910 88 L HN 0.379 nan 8.230 nan 0.000 0.437 89 Y N -0.310 120.067 120.300 0.128 0.000 2.069 89 Y HA -0.361 4.188 4.550 -0.001 0.000 0.278 89 Y C 2.417 178.410 175.900 0.155 0.000 1.175 89 Y CA 2.300 60.462 58.100 0.104 0.000 1.134 89 Y CB -1.192 37.318 38.460 0.084 0.000 0.965 89 Y HN 0.480 nan 8.280 nan 0.000 0.498 90 W N 0.728 121.951 121.300 -0.128 0.000 2.338 90 W HA -0.277 4.382 4.660 -0.001 0.000 0.304 90 W C 1.970 178.455 176.519 -0.057 0.000 1.212 90 W CA 2.193 59.415 57.345 -0.204 0.000 1.264 90 W CB -0.475 28.936 29.460 -0.082 0.000 1.142 90 W HN 0.242 nan 8.180 nan 0.000 0.512 91 I N 0.784 121.343 120.570 -0.019 0.000 2.353 91 I HA -0.321 3.849 4.170 -0.001 0.000 0.248 91 I C 2.531 178.676 176.117 0.046 0.000 1.119 91 I CA 1.089 62.392 61.300 0.005 0.000 1.417 91 I CB -0.715 37.450 38.000 0.274 0.000 1.078 91 I HN -0.110 nan 8.210 nan 0.000 0.421 92 L N -0.446 120.799 121.223 0.037 0.000 2.201 92 L HA -0.155 4.184 4.340 -0.001 0.000 0.212 92 L C 2.559 179.408 176.870 -0.036 0.000 1.105 92 L CA 0.816 55.678 54.840 0.037 0.000 0.775 92 L CB -0.611 41.444 42.059 -0.008 0.000 0.913 92 L HN 0.187 nan 8.230 nan 0.000 0.440 93 S N -0.350 115.219 115.700 -0.219 0.000 2.383 93 S HA -0.183 4.286 4.470 -0.001 0.000 0.229 93 S C 1.902 176.305 174.600 -0.329 0.000 1.030 93 S CA 1.072 59.084 58.200 -0.312 0.000 1.002 93 S CB -0.158 62.739 63.200 -0.505 0.000 0.829 93 S HN 0.464 nan 8.310 nan 0.000 0.467 94 Q N 0.010 119.549 119.800 -0.434 0.000 2.291 94 Q HA 0.058 4.398 4.340 -0.001 0.000 0.205 94 Q C 1.014 176.713 176.000 -0.501 0.000 0.970 94 Q CA 0.963 56.468 55.803 -0.497 0.000 0.876 94 Q CB -0.461 27.923 28.738 -0.590 0.000 0.935 94 Q HN 0.632 nan 8.270 nan 0.000 0.455 95 F N 0.149 119.943 119.950 -0.261 0.000 2.695 95 F HA 0.148 4.674 4.527 -0.001 0.000 0.303 95 F C 0.369 176.063 175.800 -0.177 0.000 1.091 95 F CA 0.027 57.892 58.000 -0.225 0.000 1.300 95 F CB 0.710 39.557 39.000 -0.255 0.000 1.071 95 F HN -0.287 nan 8.300 nan 0.000 0.578 96 T N 2.374 116.906 114.554 -0.037 0.000 2.753 96 T HA 0.341 4.690 4.350 -0.001 0.000 0.297 96 T C -1.952 172.709 174.700 -0.065 0.000 0.981 96 T CA -1.294 60.774 62.100 -0.054 0.000 0.956 96 T CB 1.135 69.955 68.868 -0.080 0.000 0.936 96 T HN -0.193 nan 8.240 nan 0.000 0.463 100 L N 1.448 122.661 121.223 -0.016 0.000 2.043 100 L HA 0.169 4.508 4.340 -0.001 0.000 0.212 100 L C 2.571 179.387 176.870 -0.090 0.000 1.075 100 L CA 1.904 56.711 54.840 -0.054 0.000 0.752 100 L CB -0.508 41.511 42.059 -0.067 0.000 0.891 100 L HN 0.334 nan 8.230 nan 0.000 0.432 101 L N -1.514 119.631 121.223 -0.130 0.000 2.209 101 L HA -0.079 4.260 4.340 -0.001 0.000 0.207 101 L C 2.342 179.154 176.870 -0.098 0.000 1.094 101 L CA 0.552 55.202 54.840 -0.317 0.000 0.790 101 L CB -0.473 41.116 42.059 -0.783 0.000 0.932 101 L HN 0.292 nan 8.230 nan 0.000 0.447 102 E N 0.826 121.120 120.200 0.157 0.000 2.110 102 E HA -0.247 4.103 4.350 -0.001 0.000 0.193 102 E C 2.045 178.803 176.600 0.263 0.000 0.988 102 E CA 1.186 57.806 56.400 0.368 0.000 0.804 102 E CB -0.164 29.700 29.700 0.273 0.000 0.745 102 E HN 0.503 nan 8.360 nan 0.000 0.458 103 R N 1.419 121.976 120.500 0.095 0.000 2.299 103 R HA 0.201 4.540 4.340 -0.001 0.000 0.197 103 R C 0.870 177.094 176.300 -0.127 0.000 0.971 103 R CA 0.378 56.478 56.100 0.001 0.000 1.030 103 R CB 0.045 30.321 30.300 -0.041 0.000 0.932 103 R HN -0.026 nan 8.270 nan 0.000 0.477 104 A N 0.676 123.460 122.820 -0.060 0.000 2.387 104 A HA 0.061 4.380 4.320 -0.001 0.000 0.251 104 A C 0.056 177.691 177.584 0.086 0.000 1.113 104 A CA 0.171 52.161 52.037 -0.079 0.000 0.794 104 A CB 0.170 19.162 19.000 -0.013 0.000 1.069 104 A HN 0.606 nan 8.150 nan 0.000 0.506 105 H N -1.416 117.729 119.070 0.124 0.000 2.735 105 H HA 0.038 4.594 4.556 -0.001 0.000 0.250 105 H C 2.305 177.709 175.328 0.127 0.000 0.948 105 H CA 0.603 56.697 56.048 0.077 0.000 1.137 105 H CB 0.551 30.306 29.762 -0.011 0.000 1.440 105 H HN 0.715 nan 8.280 nan 0.000 0.444 106 S N 0.241 116.155 115.700 0.356 0.000 2.423 106 S HA -0.195 4.274 4.470 -0.001 0.000 0.231 106 S C 1.912 176.725 174.600 0.355 0.000 1.014 106 S CA 1.289 59.702 58.200 0.355 0.000 0.965 106 S CB -0.176 63.346 63.200 0.537 0.000 0.785 106 S HN 0.502 nan 8.310 nan 0.000 0.495 107 Y N 1.402 121.858 120.300 0.261 0.000 2.177 107 Y HA 0.253 4.803 4.550 -0.001 0.000 0.291 107 Y C 2.260 178.281 175.900 0.201 0.000 1.117 107 Y CA 1.635 59.880 58.100 0.241 0.000 1.114 107 Y CB -0.744 37.881 38.460 0.275 0.000 1.017 107 Y HN 0.100 nan 8.280 nan 0.000 0.505 108 K N 0.513 120.903 120.400 -0.017 0.000 2.015 108 K HA -0.212 4.107 4.320 -0.001 0.000 0.216 108 K C 0.232 176.777 176.600 -0.092 0.000 1.052 108 K CA 1.988 58.205 56.287 -0.117 0.000 0.937 108 K CB -0.655 31.927 32.500 0.138 0.000 0.719 108 K HN 0.381 nan 8.250 nan 0.000 0.446 118 S N 1.263 117.077 115.700 0.191 0.000 2.654 118 S HA 0.511 4.980 4.470 -0.001 0.000 0.283 118 S C 0.995 175.728 174.600 0.222 0.000 1.180 118 S CA -0.075 58.230 58.200 0.175 0.000 1.021 118 S CB 0.926 64.217 63.200 0.150 0.000 1.018 118 S HN 0.821 nan 8.310 nan 0.000 0.532 119 H N 1.781 120.925 119.070 0.124 0.000 2.421 119 H HA -0.064 4.491 4.556 -0.001 0.000 0.298 119 H C 1.999 177.453 175.328 0.210 0.000 1.087 119 H CA 1.849 57.995 56.048 0.164 0.000 1.330 119 H CB -0.786 29.052 29.762 0.126 0.000 1.388 119 H HN 0.878 nan 8.280 nan 0.000 0.526 120 G N 1.422 110.340 108.800 0.197 0.000 2.505 120 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.220 120 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.220 120 G C 1.789 176.779 174.900 0.150 0.000 1.145 120 G CA 1.010 46.187 45.100 0.128 0.000 0.761 120 G HN 0.424 nan 8.290 nan 0.000 0.571 121 L N -0.919 120.426 121.223 0.204 0.000 2.095 121 L HA 0.286 4.625 4.340 -0.001 0.000 0.204 121 L C 2.419 179.501 176.870 0.353 0.000 1.080 121 L CA 1.242 56.268 54.840 0.310 0.000 0.759 121 L CB -0.567 41.669 42.059 0.295 0.000 0.914 121 L HN 0.192 nan 8.230 nan 0.000 0.439 122 F N -0.399 119.548 119.950 -0.006 0.000 2.161 122 F HA -0.187 4.339 4.527 -0.001 0.000 0.300 122 F C 2.279 177.934 175.800 -0.243 0.000 1.089 122 F CA 1.837 59.665 58.000 -0.287 0.000 1.282 122 F CB -0.259 38.460 39.000 -0.469 0.000 1.010 122 F HN 0.087 nan 8.300 nan 0.000 0.485 123 S N -1.298 114.271 115.700 -0.220 0.000 2.503 123 S HA -0.056 4.413 4.470 -0.001 0.000 0.217 123 S C 1.583 176.089 174.600 -0.156 0.000 0.999 123 S CA 0.307 58.349 58.200 -0.264 0.000 0.914 123 S CB -0.557 62.528 63.200 -0.192 0.000 0.782 123 S HN 0.685 nan 8.310 nan 0.000 0.520 124 Y N 1.967 122.179 120.300 -0.146 0.000 2.403 124 Y HA 0.074 4.623 4.550 -0.001 0.000 0.291 124 Y C -1.423 174.417 175.900 -0.099 0.000 1.143 124 Y CA 0.614 58.649 58.100 -0.108 0.000 1.257 124 Y CB -2.112 36.358 38.460 0.016 0.000 0.984 124 Y HN 0.192 nan 8.280 nan 0.000 0.550 125 P HA -0.139 nan 4.420 nan 0.000 0.220 125 P C 1.778 178.942 177.300 -0.227 0.000 1.148 125 P CA 1.521 64.241 63.100 -0.632 0.000 0.803 125 P CB 0.038 31.383 31.700 -0.591 0.000 0.782 126 V N -0.801 119.042 119.914 -0.119 0.000 2.453 126 V HA -0.108 4.011 4.120 -0.001 0.000 0.247 126 V C 1.634 177.813 176.094 0.142 0.000 1.048 126 V CA 0.620 62.950 62.300 0.050 0.000 1.049 126 V CB -0.901 31.032 31.823 0.183 0.000 0.672 126 V HN 0.078 nan 8.190 nan 0.000 0.457 130 A N 0.488 123.317 122.820 0.014 0.000 1.902 130 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 130 A C 1.661 179.294 177.584 0.083 0.000 1.181 130 A CA 2.134 54.192 52.037 0.036 0.000 0.623 130 A CB -0.561 18.520 19.000 0.135 0.000 0.818 130 A HN 0.473 nan 8.150 nan 0.000 0.443 131 D N -0.130 120.346 120.400 0.127 0.000 2.117 131 D HA -0.105 4.535 4.640 -0.001 0.000 0.197 131 D C 1.939 178.395 176.300 0.260 0.000 0.987 131 D CA 1.292 55.397 54.000 0.174 0.000 0.829 131 D CB -0.193 40.636 40.800 0.048 0.000 0.961 131 D HN 0.522 nan 8.370 nan 0.000 0.460 132 I N 0.699 121.362 120.570 0.155 0.000 2.202 132 I HA -0.233 3.937 4.170 -0.001 0.000 0.242 132 I C 2.439 178.605 176.117 0.081 0.000 1.091 132 I CA 0.783 62.157 61.300 0.123 0.000 1.368 132 I CB -0.129 37.902 38.000 0.051 0.000 1.058 132 I HN -0.040 nan 8.210 nan 0.000 0.410 133 L N -0.249 120.931 121.223 -0.072 0.000 2.240 133 L HA -0.138 4.201 4.340 -0.001 0.000 0.211 133 L C 2.454 179.297 176.870 -0.047 0.000 1.106 133 L CA 0.378 55.059 54.840 -0.265 0.000 0.793 133 L CB -0.401 41.110 42.059 -0.914 0.000 0.927 133 L HN 0.274 nan 8.230 nan 0.000 0.446 134 L N -0.315 120.905 121.223 -0.006 0.000 2.187 134 L HA -0.148 4.191 4.340 -0.001 0.000 0.213 134 L C 1.333 177.949 176.870 -0.424 0.000 1.100 134 L CA 1.919 56.647 54.840 -0.186 0.000 0.765 134 L CB -0.345 41.533 42.059 -0.301 0.000 0.904 134 L HN 0.088 nan 8.230 nan 0.000 0.437 135 F N -0.602 119.340 119.950 -0.013 0.000 2.708 135 F HA 0.252 4.779 4.527 -0.001 0.000 0.300 135 F C 0.548 176.269 175.800 -0.133 0.000 1.118 135 F CA -0.750 57.183 58.000 -0.112 0.000 1.307 135 F CB -0.221 38.657 39.000 -0.202 0.000 0.986 135 F HN -0.033 nan 8.300 nan 0.000 0.522 136 D N 1.213 121.663 120.400 0.083 0.000 2.686 136 D HA -0.168 4.471 4.640 -0.001 0.000 0.235 136 D C -0.079 176.238 176.300 0.028 0.000 1.160 136 D CA 0.790 54.831 54.000 0.069 0.000 0.645 136 D CB -1.040 39.783 40.800 0.038 0.000 1.039 136 D HN 0.176 nan 8.370 nan 0.000 0.423 137 T N 0.536 115.113 114.554 0.038 0.000 2.867 137 T HA 0.030 4.379 4.350 -0.001 0.000 0.297 137 T C 1.675 176.386 174.700 0.017 0.000 0.989 137 T CA -0.171 61.937 62.100 0.014 0.000 1.159 137 T CB 1.472 70.366 68.868 0.043 0.000 0.928 137 T HN 0.111 nan 8.240 nan 0.000 0.538 138 R N 2.183 122.690 120.500 0.011 0.000 2.066 138 R HA 0.236 4.576 4.340 -0.001 0.000 0.224 138 R C 0.483 176.794 176.300 0.018 0.000 1.122 138 R CA 0.830 56.940 56.100 0.017 0.000 0.974 138 R CB 0.024 30.335 30.300 0.017 0.000 0.871 138 R HN 0.544 nan 8.270 nan 0.000 0.435 139 I N 1.067 121.649 120.570 0.020 0.000 2.436 139 I HA 0.191 4.360 4.170 -0.001 0.000 0.289 139 I C -0.781 175.351 176.117 0.025 0.000 1.010 139 I CA -0.705 60.608 61.300 0.021 0.000 1.098 139 I CB 2.510 40.523 38.000 0.022 0.000 1.266 139 I HN -0.321 nan 8.210 nan 0.000 0.434 140 V N 7.444 127.371 119.914 0.022 0.000 2.326 140 V HA 0.349 4.468 4.120 -0.001 0.000 0.281 140 V C -2.420 173.680 176.094 0.010 0.000 1.015 140 V CA -1.947 60.367 62.300 0.022 0.000 0.823 140 V CB 0.994 32.835 31.823 0.030 0.000 1.009 140 V HN 0.524 nan 8.190 nan 0.000 0.436 141 P HA 0.297 nan 4.420 nan 0.000 0.271 141 P C -0.364 176.927 177.300 -0.016 0.000 1.233 141 P CA 0.268 63.363 63.100 -0.008 0.000 0.764 141 P CB 0.999 32.690 31.700 -0.016 0.000 0.825 142 V N 1.319 121.229 119.914 -0.007 0.000 3.103 142 V HA 0.960 5.079 4.120 -0.001 0.000 0.311 142 V C 0.044 176.137 176.094 -0.002 0.000 1.322 142 V CA -1.024 61.273 62.300 -0.005 0.000 1.063 142 V CB 1.485 33.314 31.823 0.010 0.000 1.090 142 V HN 0.521 nan 8.190 nan 0.000 0.462 143 G N -0.476 108.326 108.800 0.002 0.000 2.509 143 G HA2 0.476 4.435 3.960 -0.001 0.000 0.328 143 G HA3 0.476 4.435 3.960 -0.001 0.000 0.328 143 G C 0.433 175.335 174.900 0.003 0.000 1.194 143 G CA -0.242 44.860 45.100 0.003 0.000 0.967 143 G HN 1.188 nan 8.290 nan 0.000 0.488 144 K N -0.430 119.970 120.400 0.001 0.000 2.144 144 K HA -0.239 4.080 4.320 -0.001 0.000 0.209 144 K C 1.393 177.986 176.600 -0.012 0.000 1.047 144 K CA 2.220 58.504 56.287 -0.004 0.000 0.927 144 K CB -0.328 32.169 32.500 -0.004 0.000 0.716 144 K HN 0.598 nan 8.250 nan 0.000 0.454 145 D N 0.280 120.675 120.400 -0.007 0.000 2.264 145 D HA -0.183 4.456 4.640 -0.001 0.000 0.208 145 D C 1.256 177.545 176.300 -0.018 0.000 0.966 145 D CA 0.895 54.889 54.000 -0.009 0.000 0.864 145 D CB -0.022 40.782 40.800 0.007 0.000 0.933 145 D HN 0.328 nan 8.370 nan 0.000 0.499 146 Q N -0.259 119.539 119.800 -0.004 0.000 2.171 146 Q HA 0.296 4.635 4.340 -0.001 0.000 0.218 146 Q C 2.157 178.146 176.000 -0.018 0.000 0.822 146 Q CA -0.290 55.527 55.803 0.024 0.000 0.987 146 Q CB 1.033 29.833 28.738 0.103 0.000 1.144 146 Q HN 0.420 nan 8.270 nan 0.000 0.494 147 I N 1.150 121.696 120.570 -0.040 0.000 2.252 147 I HA -0.320 3.849 4.170 -0.001 0.000 0.245 147 I C 2.427 178.518 176.117 -0.045 0.000 1.102 147 I CA 1.608 62.893 61.300 -0.025 0.000 1.385 147 I CB -0.008 37.984 38.000 -0.014 0.000 1.064 147 I HN 0.271 nan 8.210 nan 0.000 0.414 148 Q N -0.116 119.622 119.800 -0.104 0.000 2.436 148 Q HA -0.173 4.166 4.340 -0.001 0.000 0.209 148 Q C 1.766 177.707 176.000 -0.098 0.000 0.965 148 Q CA 1.048 56.784 55.803 -0.111 0.000 0.910 148 Q CB -0.128 28.534 28.738 -0.126 0.000 0.980 148 Q HN 0.513 nan 8.270 nan 0.000 0.491 149 H N 0.455 119.512 119.070 -0.022 0.000 2.307 149 H HA -0.022 4.534 4.556 -0.001 0.000 0.303 149 H C 2.292 177.592 175.328 -0.046 0.000 1.073 149 H CA 1.511 57.528 56.048 -0.052 0.000 1.338 149 H CB -0.300 29.443 29.762 -0.031 0.000 1.389 149 H HN 0.137 nan 8.280 nan 0.000 0.503 150 V N 1.888 121.863 119.914 0.101 0.000 2.317 150 V HA -0.298 3.821 4.120 -0.001 0.000 0.251 150 V C 2.428 178.528 176.094 0.010 0.000 1.065 150 V CA 2.409 64.734 62.300 0.041 0.000 1.049 150 V CB -0.627 31.214 31.823 0.031 0.000 0.651 150 V HN 0.620 nan 8.190 nan 0.000 0.450 151 E N -0.007 120.193 120.200 -0.000 0.000 2.208 151 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 151 E C 2.120 178.705 176.600 -0.026 0.000 0.988 151 E CA 1.298 57.688 56.400 -0.016 0.000 0.828 151 E CB -0.302 29.385 29.700 -0.021 0.000 0.763 151 E HN 0.596 nan 8.360 nan 0.000 0.478 152 I N 1.712 122.268 120.570 -0.022 0.000 2.286 152 I HA -0.184 3.985 4.170 -0.001 0.000 0.245 152 I C 2.681 178.766 176.117 -0.052 0.000 1.104 152 I CA 1.051 62.328 61.300 -0.039 0.000 1.397 152 I CB -0.224 37.756 38.000 -0.032 0.000 1.072 152 I HN 0.223 nan 8.210 nan 0.000 0.417 153 A N 0.680 123.473 122.820 -0.045 0.000 1.902 153 A HA -0.246 4.073 4.320 -0.001 0.000 0.217 153 A C 2.447 179.979 177.584 -0.087 0.000 1.181 153 A CA 1.688 53.678 52.037 -0.078 0.000 0.623 153 A CB -0.632 18.329 19.000 -0.064 0.000 0.818 153 A HN 0.352 nan 8.150 nan 0.000 0.443 154 R N -0.418 120.050 120.500 -0.054 0.000 2.096 154 R HA -0.162 4.177 4.340 -0.001 0.000 0.235 154 R C 1.307 177.579 176.300 -0.047 0.000 1.127 154 R CA 1.777 57.851 56.100 -0.044 0.000 0.968 154 R CB -0.362 29.924 30.300 -0.024 0.000 0.861 154 R HN 0.446 nan 8.270 nan 0.000 0.440 155 D N 0.521 120.893 120.400 -0.047 0.000 2.117 155 D HA -0.143 4.497 4.640 -0.001 0.000 0.197 155 D C 1.962 178.228 176.300 -0.057 0.000 0.987 155 D CA 1.242 55.215 54.000 -0.044 0.000 0.829 155 D CB -0.116 40.659 40.800 -0.042 0.000 0.961 155 D HN 0.315 nan 8.370 nan 0.000 0.460 156 I N 1.406 121.928 120.570 -0.080 0.000 2.142 156 I HA -0.272 3.897 4.170 -0.001 0.000 0.240 156 I C 2.584 178.620 176.117 -0.135 0.000 1.078 156 I CA 1.095 62.334 61.300 -0.102 0.000 1.343 156 I CB -0.300 37.628 38.000 -0.120 0.000 1.046 156 I HN -0.091 nan 8.210 nan 0.000 0.405 157 A N 1.037 123.773 122.820 -0.140 0.000 1.915 157 A HA -0.260 4.059 4.320 -0.001 0.000 0.220 157 A C 2.289 179.862 177.584 -0.019 0.000 1.198 157 A CA 2.027 54.028 52.037 -0.060 0.000 0.647 157 A CB -1.183 17.792 19.000 -0.041 0.000 0.825 157 A HN 0.438 nan 8.150 nan 0.000 0.456 158 L N -1.489 119.715 121.223 -0.033 0.000 2.093 158 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 158 L C 2.603 179.448 176.870 -0.041 0.000 1.085 158 L CA 1.832 56.658 54.840 -0.023 0.000 0.755 158 L CB -0.384 41.665 42.059 -0.017 0.000 0.904 158 L HN 0.333 nan 8.230 nan 0.000 0.435 159 K N -0.351 120.015 120.400 -0.057 0.000 2.026 159 K HA -0.134 4.185 4.320 -0.001 0.000 0.208 159 K C 2.027 178.551 176.600 -0.126 0.000 1.048 159 K CA 1.203 57.467 56.287 -0.039 0.000 0.929 159 K CB -0.121 32.384 32.500 0.009 0.000 0.713 159 K HN 0.027 nan 8.250 nan 0.000 0.439 160 V N 1.887 121.581 119.914 -0.366 0.000 2.358 160 V HA -0.256 3.863 4.120 -0.001 0.000 0.246 160 V C 1.760 177.656 176.094 -0.331 0.000 1.047 160 V CA 1.708 63.545 62.300 -0.771 0.000 1.035 160 V CB -0.536 30.777 31.823 -0.849 0.000 0.658 160 V HN 0.365 nan 8.190 nan 0.000 0.452 161 N N 0.716 119.346 118.700 -0.118 0.000 2.120 161 N HA -0.177 4.562 4.740 -0.001 0.000 0.188 161 N C 1.767 177.277 175.510 0.001 0.000 1.024 161 N CA 1.690 54.727 53.050 -0.022 0.000 0.852 161 N CB -0.747 37.747 38.487 0.011 0.000 1.003 161 N HN 0.500 nan 8.380 nan 0.000 0.424 162 N N 0.884 119.576 118.700 -0.014 0.000 2.137 162 N HA -0.193 4.546 4.740 -0.001 0.000 0.190 162 N C 1.511 177.044 175.510 0.037 0.000 1.017 162 N CA 1.273 54.330 53.050 0.012 0.000 0.859 162 N CB -0.059 38.432 38.487 0.007 0.000 1.002 162 N HN 0.244 nan 8.380 nan 0.000 0.428 163 E N -1.667 118.544 120.200 0.018 0.000 2.170 163 E HA -0.006 4.344 4.350 -0.001 0.000 0.191 163 E C 0.566 177.322 176.600 0.259 0.000 0.981 163 E CA 0.887 57.333 56.400 0.076 0.000 0.830 163 E CB -0.101 29.620 29.700 0.035 0.000 0.775 163 E HN 0.413 nan 8.360 nan 0.000 0.470 164 W N 0.309 121.616 121.300 0.010 0.000 2.870 164 W HA 0.561 5.220 4.660 -0.001 0.000 0.358 164 W C 0.435 176.922 176.519 -0.054 0.000 1.043 164 W CA 0.498 57.829 57.345 -0.023 0.000 1.692 164 W CB 0.171 29.588 29.460 -0.071 0.000 1.100 164 W HN 0.209 nan 8.180 nan 0.000 0.557 165 G N 1.570 110.466 108.800 0.160 0.000 2.746 165 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.685 165 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.685 165 G C -0.324 174.598 174.900 0.038 0.000 1.350 165 G CA -1.028 44.114 45.100 0.070 0.000 0.837 165 G HN -0.095 nan 8.290 nan 0.000 0.564 166 E N -0.028 120.176 120.200 0.006 0.000 1.881 166 E HA 0.199 4.549 4.350 -0.001 0.000 0.264 166 E C 1.119 177.682 176.600 -0.062 0.000 1.243 166 E CA -0.264 56.129 56.400 -0.011 0.000 0.965 166 E CB 0.936 30.634 29.700 -0.003 0.000 1.055 166 E HN 0.535 nan 8.360 nan 0.000 0.412 167 I N 1.963 122.455 120.570 -0.131 0.000 3.462 167 I HA 0.094 4.263 4.170 -0.001 0.000 0.290 167 I C -0.331 175.519 176.117 -0.445 0.000 1.236 167 I CA 0.376 61.481 61.300 -0.325 0.000 1.418 167 I CB 0.391 38.139 38.000 -0.420 0.000 1.102 167 I HN 0.078 nan 8.210 nan 0.000 0.441 168 F N 0.389 120.332 119.950 -0.013 0.000 2.520 168 F HA 0.452 4.979 4.527 -0.001 0.000 0.322 168 F C 0.728 176.513 175.800 -0.025 0.000 1.103 168 F CA -1.068 56.915 58.000 -0.028 0.000 0.926 168 F CB 1.120 40.091 39.000 -0.048 0.000 1.154 168 F HN -0.390 nan 8.300 nan 0.000 0.453 169 T N 4.225 118.906 114.554 0.213 0.000 2.916 169 T HA 0.302 4.652 4.350 -0.001 0.000 0.303 169 T C 0.128 174.880 174.700 0.087 0.000 1.025 169 T CA -0.193 61.972 62.100 0.109 0.000 1.142 169 T CB 0.150 69.065 68.868 0.079 0.000 0.947 169 T HN 0.285 nan 8.240 nan 0.000 0.544 170 L N 6.554 127.809 121.223 0.052 0.000 2.278 170 L HA 0.324 4.663 4.340 -0.001 0.000 0.287 170 L C -1.715 175.165 176.870 0.016 0.000 1.072 170 L CA -2.018 52.838 54.840 0.027 0.000 0.819 170 L CB 0.446 42.517 42.059 0.020 0.000 1.176 170 L HN 0.400 nan 8.230 nan 0.000 0.435 171 P HA 0.196 nan 4.420 nan 0.000 0.277 171 P C -1.049 176.256 177.300 0.007 0.000 1.240 171 P CA -0.438 62.666 63.100 0.007 0.000 0.798 171 P CB 1.163 32.864 31.700 0.002 0.000 0.979 172 E N 0.306 120.512 120.200 0.011 0.000 2.246 172 E HA 0.495 4.844 4.350 -0.001 0.000 0.266 172 E C -0.620 175.986 176.600 0.011 0.000 0.880 172 E CA -1.052 55.353 56.400 0.009 0.000 0.762 172 E CB 2.443 32.149 29.700 0.010 0.000 1.180 172 E HN 0.472 nan 8.360 nan 0.000 0.416 173 A N 3.367 126.193 122.820 0.009 0.000 2.477 173 A HA 0.272 4.591 4.320 -0.001 0.000 0.246 173 A C 0.299 177.888 177.584 0.008 0.000 1.078 173 A CA 0.029 52.072 52.037 0.010 0.000 0.770 173 A CB 0.174 19.179 19.000 0.008 0.000 1.011 173 A HN 0.671 nan 8.150 nan 0.000 0.494 174 R N 2.233 122.737 120.500 0.007 0.000 2.494 174 R HA 0.681 5.021 4.340 -0.001 0.000 0.305 174 R C -1.487 174.815 176.300 0.003 0.000 0.959 174 R CA -0.406 55.697 56.100 0.006 0.000 0.864 174 R CB 1.503 31.807 30.300 0.006 0.000 1.159 174 R HN 0.453 nan 8.270 nan 0.000 0.446 181 V N 3.626 123.547 119.914 0.011 0.000 2.584 181 V HA 0.216 4.335 4.120 -0.001 0.000 0.303 181 V C 0.468 176.570 176.094 0.013 0.000 1.035 181 V CA 0.622 62.936 62.300 0.022 0.000 1.172 181 V CB 0.764 32.602 31.823 0.026 0.000 0.896 181 V HN 0.830 nan 8.190 nan 0.000 0.486 182 V N 8.264 128.198 119.914 0.033 0.000 2.455 182 V HA 0.179 4.298 4.120 -0.001 0.000 0.273 182 V C 0.326 176.439 176.094 0.032 0.000 1.045 182 V CA 0.012 62.328 62.300 0.025 0.000 0.976 182 V CB 1.220 33.091 31.823 0.081 0.000 0.993 182 V HN 0.858 nan 8.190 nan 0.000 0.475 183 V N 3.570 123.491 119.914 0.012 0.000 2.686 183 V HA 0.772 4.891 4.120 -0.001 0.000 0.295 183 V C 0.856 176.957 176.094 0.012 0.000 1.055 183 V CA 0.124 62.433 62.300 0.015 0.000 1.050 183 V CB 0.619 32.447 31.823 0.008 0.000 0.984 183 V HN 0.817 nan 8.190 nan 0.000 0.482 184 G N 2.193 110.998 108.800 0.009 0.000 2.510 184 G HA2 0.344 4.303 3.960 -0.001 0.000 0.280 184 G HA3 0.344 4.303 3.960 -0.001 0.000 0.280 184 G C 0.685 175.580 174.900 -0.008 0.000 1.386 184 G CA 0.206 45.300 45.100 -0.010 0.000 1.047 184 G HN 0.829 nan 8.290 nan 0.000 0.527 185 T N 0.099 114.644 114.554 -0.015 0.000 2.881 185 T HA -0.090 4.260 4.350 -0.001 0.000 0.270 185 T C 1.478 176.167 174.700 -0.018 0.000 1.068 185 T CA 1.893 63.986 62.100 -0.012 0.000 1.131 185 T CB -0.191 68.668 68.868 -0.015 0.000 0.871 185 T HN 0.644 nan 8.240 nan 0.000 0.479 186 D N -1.259 119.125 120.400 -0.026 0.000 2.431 186 D HA 0.304 4.943 4.640 -0.001 0.000 0.213 186 D C 1.366 177.637 176.300 -0.047 0.000 1.130 186 D CA 0.663 54.638 54.000 -0.042 0.000 0.834 186 D CB -0.199 40.566 40.800 -0.058 0.000 0.985 186 D HN 0.385 nan 8.370 nan 0.000 0.504 187 G N 0.076 108.857 108.800 -0.032 0.000 2.284 187 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.230 187 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.230 187 G C 0.651 175.532 174.900 -0.031 0.000 1.021 187 G CA 0.141 45.223 45.100 -0.029 0.000 0.619 187 G HN 0.811 nan 8.290 nan 0.000 0.510 188 A N 0.605 123.394 122.820 -0.051 0.000 2.280 188 A HA 0.667 4.986 4.320 -0.001 0.000 0.268 188 A C 0.964 178.570 177.584 0.037 0.000 1.111 188 A CA 0.970 52.977 52.037 -0.050 0.000 0.814 188 A CB 0.292 19.177 19.000 -0.191 0.000 1.093 188 A HN 0.828 nan 8.150 nan 0.000 0.498 192 K N 1.607 121.993 120.400 -0.022 0.000 2.074 192 K HA -0.133 4.186 4.320 -0.001 0.000 0.209 192 K C 2.396 178.970 176.600 -0.043 0.000 1.048 192 K CA 2.122 58.408 56.287 -0.001 0.000 0.926 192 K CB -0.388 32.141 32.500 0.049 0.000 0.713 192 K HN 0.802 nan 8.250 nan 0.000 0.444 193 S N 0.033 115.658 115.700 -0.125 0.000 2.402 193 S HA -0.149 4.321 4.470 -0.001 0.000 0.229 193 S C 1.632 176.225 174.600 -0.012 0.000 1.021 193 S CA 0.803 58.931 58.200 -0.119 0.000 0.974 193 S CB -0.370 62.705 63.200 -0.208 0.000 0.800 193 S HN 0.236 nan 8.310 nan 0.000 0.484 194 Y N 1.904 122.197 120.300 -0.013 0.000 2.529 194 Y HA 0.317 4.866 4.550 -0.001 0.000 0.290 194 Y C 0.960 176.843 175.900 -0.029 0.000 1.177 194 Y CA -0.605 57.481 58.100 -0.022 0.000 1.305 194 Y CB -1.468 36.973 38.460 -0.032 0.000 1.047 194 Y HN 0.383 nan 8.280 nan 0.000 0.522 195 Q N 1.425 121.288 119.800 0.104 0.000 2.388 195 Q HA -0.261 4.078 4.340 -0.001 0.000 0.346 195 Q C -0.268 175.749 176.000 0.028 0.000 1.319 195 Q CA 0.748 56.578 55.803 0.044 0.000 1.023 195 Q CB -1.616 27.145 28.738 0.038 0.000 1.247 195 Q HN 0.605 nan 8.270 nan 0.000 0.411 196 N N -1.552 117.158 118.700 0.017 0.000 2.497 196 N HA 0.065 4.804 4.740 -0.001 0.000 0.284 196 N C -0.567 174.904 175.510 -0.065 0.000 1.459 196 N CA 0.225 53.272 53.050 -0.006 0.000 0.899 196 N CB 0.589 39.092 38.487 0.026 0.000 1.316 196 N HN 0.245 nan 8.380 nan 0.000 0.500 197 T N -1.751 112.744 114.554 -0.098 0.000 2.943 197 T HA 0.694 5.044 4.350 -0.001 0.000 0.284 197 T C 0.032 174.688 174.700 -0.073 0.000 1.015 197 T CA -0.784 61.211 62.100 -0.174 0.000 1.042 197 T CB 1.444 70.172 68.868 -0.232 0.000 1.055 197 T HN 0.108 nan 8.240 nan 0.000 0.500 198 I N 2.402 122.945 120.570 -0.045 0.000 2.354 198 I HA 0.282 4.452 4.170 -0.001 0.000 0.286 198 I C -0.452 175.655 176.117 -0.016 0.000 1.007 198 I CA -0.930 60.360 61.300 -0.017 0.000 1.167 198 I CB 1.181 39.187 38.000 0.010 0.000 1.320 198 I HN 0.604 nan 8.210 nan 0.000 0.458 199 D N 5.797 126.167 120.400 -0.051 0.000 2.372 199 D HA 0.208 4.848 4.640 -0.001 0.000 0.243 199 D C 1.108 177.235 176.300 -0.288 0.000 1.121 199 D CA 0.044 53.978 54.000 -0.109 0.000 0.898 199 D CB 1.965 42.723 40.800 -0.070 0.000 1.202 199 D HN 0.388 nan 8.370 nan 0.000 0.428 200 I N -0.010 120.253 120.570 -0.511 0.000 2.494 200 I HA -0.103 4.066 4.170 -0.001 0.000 0.250 200 I C 1.064 176.599 176.117 -0.971 0.000 1.112 200 I CA 0.596 61.289 61.300 -1.013 0.000 1.438 200 I CB 0.102 37.176 38.000 -1.545 0.000 1.111 200 I HN 0.200 nan 8.210 nan 0.000 0.431 201 F N 1.368 121.065 119.950 -0.422 0.000 2.916 201 F HA 0.205 4.732 4.527 -0.001 0.000 0.294 201 F C 1.131 176.776 175.800 -0.258 0.000 1.189 201 F CA -0.615 57.110 58.000 -0.458 0.000 1.369 201 F CB -0.419 38.040 39.000 -0.901 0.000 0.961 201 F HN -0.081 nan 8.300 nan 0.000 0.508 202 S N -1.033 114.610 115.700 -0.095 0.000 2.687 202 S HA 0.559 5.028 4.470 -0.001 0.000 0.283 202 S C 0.366 174.956 174.600 -0.017 0.000 1.170 202 S CA -0.725 57.455 58.200 -0.033 0.000 1.008 202 S CB 1.326 64.496 63.200 -0.049 0.000 1.026 202 S HN 0.237 nan 8.310 nan 0.000 0.541 203 S N 0.210 115.915 115.700 0.007 0.000 2.573 203 S HA 0.128 4.597 4.470 -0.001 0.000 0.277 203 S C 0.863 175.461 174.600 -0.004 0.000 1.346 203 S CA -0.337 57.870 58.200 0.012 0.000 1.034 203 S CB -0.038 63.174 63.200 0.019 0.000 0.879 203 S HN 0.807 nan 8.310 nan 0.000 0.528 204 E N 1.287 121.487 120.200 0.000 0.000 2.147 204 E HA -0.257 4.093 4.350 -0.001 0.000 0.199 204 E C 1.898 178.495 176.600 -0.005 0.000 1.005 204 E CA 1.636 58.033 56.400 -0.005 0.000 0.810 204 E CB -0.152 29.549 29.700 0.002 0.000 0.736 204 E HN 0.805 nan 8.360 nan 0.000 0.460 205 K N 0.194 120.594 120.400 0.000 0.000 2.057 205 K HA -0.107 4.213 4.320 -0.001 0.000 0.206 205 K C 2.142 178.740 176.600 -0.003 0.000 1.050 205 K CA 1.588 57.875 56.287 0.000 0.000 0.935 205 K CB 0.040 32.542 32.500 0.004 0.000 0.715 205 K HN -0.035 nan 8.250 nan 0.000 0.439 206 T N 1.656 116.208 114.554 -0.004 0.000 2.821 206 T HA -0.113 4.236 4.350 -0.001 0.000 0.267 206 T C 1.585 176.275 174.700 -0.016 0.000 1.046 206 T CA 1.099 63.194 62.100 -0.007 0.000 1.139 206 T CB -0.146 68.719 68.868 -0.005 0.000 0.871 206 T HN 0.171 nan 8.240 nan 0.000 0.454 207 L N 1.676 122.884 121.223 -0.024 0.000 2.083 207 L HA 0.040 4.380 4.340 -0.001 0.000 0.209 207 L C 2.238 179.094 176.870 -0.023 0.000 1.083 207 L CA 1.893 56.713 54.840 -0.034 0.000 0.752 207 L CB -0.578 41.454 42.059 -0.045 0.000 0.899 207 L HN 0.086 nan 8.230 nan 0.000 0.433 208 K N -0.408 119.983 120.400 -0.016 0.000 2.057 208 K HA -0.195 4.124 4.320 -0.001 0.000 0.207 208 K C 2.090 178.686 176.600 -0.007 0.000 1.049 208 K CA 1.524 57.805 56.287 -0.010 0.000 0.931 208 K CB -0.056 32.441 32.500 -0.005 0.000 0.714 208 K HN 0.350 nan 8.250 nan 0.000 0.440 209 K N 0.450 120.846 120.400 -0.007 0.000 2.032 209 K HA -0.196 4.123 4.320 -0.001 0.000 0.209 209 K C 2.351 178.948 176.600 -0.006 0.000 1.048 209 K CA 1.993 58.276 56.287 -0.005 0.000 0.927 209 K CB -0.124 32.374 32.500 -0.004 0.000 0.712 209 K HN 0.306 nan 8.250 nan 0.000 0.441 210 Q N 0.543 120.337 119.800 -0.010 0.000 2.061 210 Q HA -0.138 4.201 4.340 -0.001 0.000 0.204 210 Q C 2.206 178.203 176.000 -0.006 0.000 0.984 210 Q CA 1.395 57.192 55.803 -0.011 0.000 0.846 210 Q CB -0.206 28.521 28.738 -0.018 0.000 0.902 210 Q HN 0.362 nan 8.270 nan 0.000 0.421 211 I N 0.227 120.794 120.570 -0.005 0.000 2.394 211 I HA -0.216 3.953 4.170 -0.001 0.000 0.251 211 I C 2.558 178.684 176.117 0.016 0.000 1.136 211 I CA 0.582 61.885 61.300 0.005 0.000 1.425 211 I CB -0.227 37.773 38.000 -0.001 0.000 1.079 211 I HN 0.144 nan 8.210 nan 0.000 0.425 212 S N 0.807 116.513 115.700 0.009 0.000 2.382 212 S HA -0.177 4.293 4.470 -0.001 0.000 0.228 212 S C 2.148 176.751 174.600 0.005 0.000 1.027 212 S CA 1.859 60.064 58.200 0.009 0.000 0.991 212 S CB -0.276 62.925 63.200 0.001 0.000 0.823 212 S HN 0.594 nan 8.310 nan 0.000 0.469 213 S N 0.643 116.343 115.700 -0.000 0.000 2.595 213 S HA 0.162 4.631 4.470 -0.001 0.000 0.235 213 S C 0.649 175.244 174.600 -0.008 0.000 0.974 213 S CA -0.073 58.123 58.200 -0.006 0.000 0.942 213 S CB -0.858 62.337 63.200 -0.007 0.000 0.766 213 S HN 0.534 nan 8.310 nan 0.000 0.536 214 I N 2.651 123.221 120.570 -0.000 0.000 2.683 214 I HA 0.027 4.196 4.170 -0.001 0.000 0.286 214 I C 0.075 176.176 176.117 -0.027 0.000 1.175 214 I CA -0.277 61.021 61.300 -0.003 0.000 1.429 214 I CB 0.551 38.564 38.000 0.022 0.000 1.371 214 I HN 0.016 nan 8.210 nan 0.000 0.569 215 V N 6.186 126.076 119.914 -0.041 0.000 2.555 215 V HA 0.210 4.329 4.120 -0.001 0.000 0.286 215 V C 0.649 176.670 176.094 -0.120 0.000 1.044 215 V CA -0.104 62.156 62.300 -0.068 0.000 1.026 215 V CB 1.004 32.794 31.823 -0.056 0.000 0.981 215 V HN 0.944 nan 8.190 nan 0.000 0.480 216 T N 0.736 115.175 114.554 -0.191 0.000 2.858 216 T HA 0.454 4.803 4.350 -0.001 0.000 0.285 216 T C -0.446 174.073 174.700 -0.302 0.000 1.052 216 T CA -0.987 60.876 62.100 -0.394 0.000 1.009 216 T CB 1.709 70.071 68.868 -0.844 0.000 1.241 216 T HN 0.477 nan 8.240 nan 0.000 0.542 217 D N 1.027 121.210 120.400 -0.361 0.000 2.361 217 D HA 0.158 4.797 4.640 -0.001 0.000 0.239 217 D C 1.357 177.665 176.300 0.013 0.000 1.200 217 D CA 0.233 54.188 54.000 -0.075 0.000 0.915 217 D CB 1.154 42.024 40.800 0.116 0.000 1.170 217 D HN 0.733 nan 8.370 nan 0.000 0.444 218 S N -0.924 114.818 115.700 0.069 0.000 2.607 218 S HA -0.045 4.424 4.470 -0.001 0.000 0.224 218 S C 0.794 175.488 174.600 0.158 0.000 0.969 218 S CA -0.178 58.077 58.200 0.093 0.000 0.927 218 S CB -0.312 62.919 63.200 0.051 0.000 0.772 218 S HN 0.379 nan 8.310 nan 0.000 0.533 219 T N 3.555 118.253 114.554 0.239 0.000 2.923 219 T HA 0.360 4.709 4.350 -0.001 0.000 0.304 219 T C 0.576 175.346 174.700 0.117 0.000 1.044 219 T CA 0.474 62.684 62.100 0.183 0.000 1.141 219 T CB 0.285 69.280 68.868 0.212 0.000 1.023 219 T HN 0.587 nan 8.240 nan 0.000 0.533 220 A N 2.870 125.717 122.820 0.044 0.000 2.386 220 A HA 0.372 4.691 4.320 -0.001 0.000 0.248 220 A C 1.602 179.158 177.584 -0.046 0.000 1.082 220 A CA -0.620 51.422 52.037 0.008 0.000 0.789 220 A CB -0.009 18.994 19.000 0.004 0.000 1.025 220 A HN 1.046 nan 8.150 nan 0.000 0.490 221 L N 0.397 121.586 121.223 -0.056 0.000 2.127 221 L HA -0.172 4.167 4.340 -0.001 0.000 0.211 221 L C 2.238 179.053 176.870 -0.092 0.000 1.089 221 L CA 2.076 56.858 54.840 -0.096 0.000 0.757 221 L CB -0.226 41.797 42.059 -0.061 0.000 0.899 221 L HN 0.883 nan 8.230 nan 0.000 0.434 222 E N -0.463 119.702 120.200 -0.058 0.000 2.158 222 E HA -0.028 4.322 4.350 -0.001 0.000 0.191 222 E C 0.066 176.640 176.600 -0.043 0.000 0.982 222 E CA 0.291 56.663 56.400 -0.047 0.000 0.823 222 E CB -0.375 29.307 29.700 -0.030 0.000 0.766 222 E HN 0.558 nan 8.360 nan 0.000 0.468 223 D N 2.242 122.619 120.400 -0.039 0.000 2.340 223 D HA 0.264 4.903 4.640 -0.001 0.000 0.251 223 D C -2.393 173.893 176.300 -0.023 0.000 1.080 223 D CA -2.204 51.783 54.000 -0.022 0.000 0.971 223 D CB 0.471 41.267 40.800 -0.006 0.000 1.137 223 D HN -0.171 nan 8.370 nan 0.000 0.475 224 P HA -0.001 nan 4.420 nan 0.000 0.262 224 P C -0.455 176.875 177.300 0.050 0.000 1.182 224 P CA 0.462 63.583 63.100 0.035 0.000 0.761 224 P CB 0.402 32.126 31.700 0.040 0.000 0.795 225 K N 1.791 122.245 120.400 0.091 0.000 2.203 225 K HA 0.315 4.635 4.320 -0.001 0.000 0.251 225 K C -0.455 176.311 176.600 0.276 0.000 0.944 225 K CA -0.797 55.584 56.287 0.157 0.000 0.829 225 K CB 1.138 33.642 32.500 0.007 0.000 1.125 225 K HN 0.290 nan 8.250 nan 0.000 0.430 226 D N 2.282 122.813 120.400 0.218 0.000 2.352 226 D HA -0.006 4.633 4.640 -0.001 0.000 0.245 226 D C 1.116 177.425 176.300 0.016 0.000 1.224 226 D CA -0.084 53.939 54.000 0.038 0.000 0.879 226 D CB 0.502 41.285 40.800 -0.027 0.000 1.057 226 D HN 0.625 nan 8.370 nan 0.000 0.491 227 H N 2.570 121.486 119.070 -0.257 0.000 2.436 227 H HA 0.047 4.602 4.556 -0.001 0.000 0.294 227 H C 0.872 175.808 175.328 -0.653 0.000 1.048 227 H CA 0.544 56.046 56.048 -0.910 0.000 1.353 227 H CB 0.095 28.695 29.762 -1.937 0.000 1.414 227 H HN 0.495 nan 8.280 nan 0.000 0.536 228 E N 0.961 120.665 120.200 -0.828 0.000 2.160 228 E HA -0.147 4.202 4.350 -0.001 0.000 0.195 228 E C 0.947 177.447 176.600 -0.166 0.000 0.991 228 E CA 1.245 57.406 56.400 -0.398 0.000 0.810 228 E CB -0.034 29.433 29.700 -0.389 0.000 0.742 228 E HN 0.614 nan 8.360 nan 0.000 0.466 229 N N -0.932 117.686 118.700 -0.137 0.000 2.187 229 N HA 0.077 4.816 4.740 -0.001 0.000 0.212 229 N C -0.854 174.662 175.510 0.009 0.000 1.152 229 N CA -0.408 52.614 53.050 -0.046 0.000 0.872 229 N CB 0.850 39.311 38.487 -0.042 0.000 1.025 229 N HN 0.003 nan 8.380 nan 0.000 0.514 230 C N 1.249 120.578 119.300 0.048 0.000 2.394 230 C HA 0.252 4.711 4.460 -0.001 0.000 0.362 230 C C 1.545 176.621 174.990 0.144 0.000 1.268 230 C CA -0.657 58.449 59.018 0.145 0.000 1.828 230 C CB -0.563 27.410 27.740 0.388 0.000 2.442 230 C HN 0.431 nan 8.230 nan 0.000 0.549 231 N N 3.805 122.556 118.700 0.086 0.000 2.205 231 N HA -0.113 4.627 4.740 -0.001 0.000 0.186 231 N C 1.483 177.061 175.510 0.113 0.000 1.015 231 N CA 1.522 54.615 53.050 0.072 0.000 0.862 231 N CB -0.137 38.366 38.487 0.026 0.000 0.986 231 N HN 0.778 nan 8.380 nan 0.000 0.429 232 I N -0.261 120.418 120.570 0.181 0.000 2.202 232 I HA -0.237 3.932 4.170 -0.001 0.000 0.242 232 I C 2.040 178.284 176.117 0.212 0.000 1.091 232 I CA 0.862 62.294 61.300 0.220 0.000 1.368 232 I CB -0.307 37.906 38.000 0.355 0.000 1.058 232 I HN -0.043 nan 8.210 nan 0.000 0.410 233 F N 2.083 122.080 119.950 0.077 0.000 2.171 233 F HA -0.214 4.312 4.527 -0.001 0.000 0.300 233 F C 2.436 178.198 175.800 -0.065 0.000 1.090 233 F CA 1.689 59.637 58.000 -0.087 0.000 1.293 233 F CB -0.163 38.630 39.000 -0.345 0.000 1.013 233 F HN -0.130 nan 8.300 nan 0.000 0.486 234 K N -0.024 120.446 120.400 0.117 0.000 2.057 234 K HA -0.146 4.173 4.320 -0.001 0.000 0.206 234 K C 1.963 178.515 176.600 -0.080 0.000 1.050 234 K CA 1.817 58.112 56.287 0.015 0.000 0.935 234 K CB -0.369 32.161 32.500 0.050 0.000 0.715 234 K HN 0.282 nan 8.250 nan 0.000 0.439 235 I N 1.243 121.796 120.570 -0.028 0.000 2.286 235 I HA -0.245 3.924 4.170 -0.001 0.000 0.248 235 I C 2.375 178.487 176.117 -0.009 0.000 1.115 235 I CA 1.133 62.425 61.300 -0.014 0.000 1.392 235 I CB -0.283 37.756 38.000 0.065 0.000 1.065 235 I HN 0.111 nan 8.210 nan 0.000 0.418 236 A N 0.004 122.779 122.820 -0.074 0.000 1.969 236 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 236 A C 2.283 179.741 177.584 -0.211 0.000 1.169 236 A CA 1.250 53.232 52.037 -0.092 0.000 0.635 236 A CB -0.451 18.419 19.000 -0.215 0.000 0.810 236 A HN 0.293 nan 8.150 nan 0.000 0.445 237 K N -0.331 119.838 120.400 -0.384 0.000 2.218 237 K HA -0.131 4.188 4.320 -0.001 0.000 0.205 237 K C 1.537 177.908 176.600 -0.381 0.000 1.046 237 K CA 1.365 57.411 56.287 -0.402 0.000 0.933 237 K CB -0.407 31.890 32.500 -0.338 0.000 0.728 237 K HN 0.536 nan 8.250 nan 0.000 0.454 238 L N -0.741 120.165 121.223 -0.529 0.000 2.376 238 L HA -0.081 4.258 4.340 -0.001 0.000 0.219 238 L C 1.315 177.528 176.870 -1.096 0.000 1.133 238 L CA 0.765 54.988 54.840 -1.028 0.000 0.816 238 L CB -0.094 40.928 42.059 -1.728 0.000 0.933 238 L HN 0.074 nan 8.230 nan 0.000 0.449 239 F N -0.571 119.127 119.950 -0.420 0.000 2.678 239 F HA 0.310 4.836 4.527 -0.001 0.000 0.305 239 F C 0.430 176.146 175.800 -0.140 0.000 1.090 239 F CA -0.089 57.748 58.000 -0.272 0.000 1.272 239 F CB 0.330 39.173 39.000 -0.262 0.000 1.060 239 F HN -0.170 nan 8.300 nan 0.000 0.576 240 L N -0.113 121.081 121.223 -0.049 0.000 2.388 240 L HA 0.405 4.744 4.340 -0.001 0.000 0.264 240 L C -0.674 176.168 176.870 -0.048 0.000 0.998 240 L CA -1.359 53.465 54.840 -0.026 0.000 0.817 240 L CB 1.704 43.733 42.059 -0.051 0.000 1.338 240 L HN -0.101 nan 8.230 nan 0.000 0.414 241 D N -0.323 120.071 120.400 -0.009 0.000 2.414 241 D HA -0.025 4.614 4.640 -0.001 0.000 0.251 241 D C 0.915 177.206 176.300 -0.016 0.000 1.252 241 D CA -0.427 53.566 54.000 -0.012 0.000 0.999 241 D CB 0.562 41.367 40.800 0.008 0.000 1.093 241 D HN 0.729 nan 8.370 nan 0.000 0.515 242 E N -0.423 119.771 120.200 -0.009 0.000 2.130 242 E HA -0.258 4.092 4.350 -0.001 0.000 0.196 242 E C 1.497 178.102 176.600 0.008 0.000 0.998 242 E CA 1.551 57.950 56.400 -0.002 0.000 0.806 242 E CB -0.077 29.625 29.700 0.003 0.000 0.738 242 E HN 0.405 nan 8.360 nan 0.000 0.459 243 S N -0.285 115.423 115.700 0.012 0.000 2.371 243 S HA -0.030 4.439 4.470 -0.001 0.000 0.224 243 S C 1.869 176.487 174.600 0.029 0.000 1.029 243 S CA 0.821 59.033 58.200 0.019 0.000 0.978 243 S CB -0.162 63.050 63.200 0.020 0.000 0.833 243 S HN 0.538 nan 8.310 nan 0.000 0.466 244 G N 0.732 109.552 108.800 0.034 0.000 2.448 244 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.218 244 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.218 244 G C 1.303 176.232 174.900 0.047 0.000 1.135 244 G CA 0.285 45.422 45.100 0.061 0.000 0.784 244 G HN 0.443 nan 8.290 nan 0.000 0.543 245 Q N -0.524 119.276 119.800 -0.001 0.000 2.172 245 Q HA 0.014 4.353 4.340 -0.001 0.000 0.200 245 Q C 2.437 178.478 176.000 0.067 0.000 0.964 245 Q CA 1.126 56.912 55.803 -0.028 0.000 0.855 245 Q CB 0.009 28.712 28.738 -0.058 0.000 0.918 245 Q HN 0.338 nan 8.270 nan 0.000 0.444 246 K N 1.154 121.578 120.400 0.040 0.000 2.057 246 K HA -0.159 4.160 4.320 -0.001 0.000 0.206 246 K C 1.593 178.205 176.600 0.021 0.000 1.050 246 K CA 1.361 57.661 56.287 0.021 0.000 0.935 246 K CB 0.089 32.597 32.500 0.014 0.000 0.715 246 K HN 0.043 nan 8.250 nan 0.000 0.439 247 E N -0.445 119.778 120.200 0.038 0.000 2.153 247 E HA -0.143 4.207 4.350 -0.001 0.000 0.194 247 E C 1.619 178.256 176.600 0.062 0.000 0.988 247 E CA 0.978 57.401 56.400 0.038 0.000 0.811 247 E CB -0.035 29.686 29.700 0.036 0.000 0.746 247 E HN 0.204 nan 8.360 nan 0.000 0.466 248 L N 0.569 121.861 121.223 0.114 0.000 2.209 248 L HA -0.077 4.262 4.340 -0.001 0.000 0.207 248 L C 2.240 179.212 176.870 0.170 0.000 1.094 248 L CA 1.514 56.468 54.840 0.189 0.000 0.790 248 L CB -0.322 41.903 42.059 0.276 0.000 0.932 248 L HN 0.101 nan 8.230 nan 0.000 0.447 249 Q N -0.157 119.669 119.800 0.043 0.000 2.050 249 Q HA -0.226 4.114 4.340 -0.001 0.000 0.202 249 Q C 2.205 178.109 176.000 -0.160 0.000 0.980 249 Q CA 2.374 57.954 55.803 -0.373 0.000 0.840 249 Q CB -0.333 28.060 28.738 -0.576 0.000 0.898 249 Q HN 0.619 nan 8.270 nan 0.000 0.424 250 I N 0.446 120.984 120.570 -0.053 0.000 2.315 250 I HA -0.309 3.860 4.170 -0.001 0.000 0.251 250 I C 2.495 178.645 176.117 0.056 0.000 1.125 250 I CA 1.363 62.663 61.300 0.000 0.000 1.392 250 I CB -0.194 37.809 38.000 0.004 0.000 1.065 250 I HN 0.234 nan 8.210 nan 0.000 0.424 251 R N -0.561 120.004 120.500 0.108 0.000 2.090 251 R HA -0.119 4.220 4.340 -0.001 0.000 0.228 251 R C 2.292 178.737 176.300 0.241 0.000 1.110 251 R CA 1.257 57.463 56.100 0.176 0.000 0.973 251 R CB -0.437 30.018 30.300 0.259 0.000 0.869 251 R HN 0.306 nan 8.270 nan 0.000 0.440 252 Y N 1.226 121.531 120.300 0.007 0.000 2.097 252 Y HA -0.279 4.271 4.550 -0.001 0.000 0.282 252 Y C 2.308 178.234 175.900 0.044 0.000 1.152 252 Y CA 1.649 59.756 58.100 0.012 0.000 1.136 252 Y CB 0.040 38.431 38.460 -0.115 0.000 0.975 252 Y HN 0.153 nan 8.280 nan 0.000 0.498 253 E N 0.043 120.346 120.200 0.171 0.000 2.028 253 E HA -0.221 4.128 4.350 -0.001 0.000 0.191 253 E C 2.109 178.746 176.600 0.063 0.000 0.988 253 E CA 1.022 57.486 56.400 0.107 0.000 0.799 253 E CB -0.199 29.547 29.700 0.078 0.000 0.755 253 E HN 0.269 nan 8.360 nan 0.000 0.447 254 K N 0.794 121.225 120.400 0.051 0.000 2.189 254 K HA -0.182 4.137 4.320 -0.001 0.000 0.207 254 K C 0.744 177.349 176.600 0.009 0.000 1.046 254 K CA 1.165 57.467 56.287 0.024 0.000 0.928 254 K CB -0.332 32.179 32.500 0.018 0.000 0.720 254 K HN 0.241 nan 8.250 nan 0.000 0.458 255 G N -2.164 106.642 108.800 0.011 0.000 2.828 255 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.463 255 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.463 255 G C 0.504 175.370 174.900 -0.056 0.000 1.394 255 G CA -0.159 44.926 45.100 -0.026 0.000 0.862 255 G HN 0.893 nan 8.290 nan 0.000 0.540 256 G N -1.219 107.531 108.800 -0.084 0.000 2.179 256 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.260 256 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.260 256 G C 0.159 174.951 174.900 -0.180 0.000 0.977 256 G CA 1.599 46.635 45.100 -0.107 0.000 0.641 256 G HN 1.297 nan 8.290 nan 0.000 0.533 257 E N -0.314 119.750 120.200 -0.226 0.000 2.272 257 E HA 0.549 4.898 4.350 -0.001 0.000 0.269 257 E C 0.548 176.922 176.600 -0.376 0.000 0.877 257 E CA -0.324 55.852 56.400 -0.374 0.000 0.755 257 E CB 1.698 31.081 29.700 -0.527 0.000 1.192 257 E HN 0.359 nan 8.360 nan 0.000 0.422 258 G N 0.642 109.379 108.800 -0.105 0.000 2.547 258 G HA2 0.095 4.055 3.960 -0.001 0.000 0.291 258 G HA3 0.095 4.055 3.960 -0.001 0.000 0.291 258 G C 0.047 174.616 174.900 -0.552 0.000 1.211 258 G CA -0.142 44.768 45.100 -0.317 0.000 0.950 258 G HN 0.634 nan 8.290 nan 0.000 0.504 259 Y N 0.243 120.442 120.300 -0.169 0.000 2.274 259 Y HA -0.102 4.447 4.550 -0.001 0.000 0.290 259 Y C 2.863 178.734 175.900 -0.047 0.000 1.145 259 Y CA 0.993 59.107 58.100 0.024 0.000 1.203 259 Y CB 0.124 38.637 38.460 0.087 0.000 0.984 259 Y HN 0.573 nan 8.280 nan 0.000 0.533 260 G N -0.995 107.780 108.800 -0.041 0.000 2.432 260 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.219 260 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.219 260 G C 0.977 175.759 174.900 -0.196 0.000 1.135 260 G CA 1.116 46.138 45.100 -0.130 0.000 0.767 260 G HN 0.472 nan 8.290 nan 0.000 0.550 261 H N -0.673 118.254 119.070 -0.239 0.000 2.389 261 H HA 0.042 4.597 4.556 -0.001 0.000 0.299 261 H C 2.243 177.530 175.328 -0.068 0.000 1.081 261 H CA 1.297 57.197 56.048 -0.247 0.000 1.345 261 H CB -0.098 29.388 29.762 -0.461 0.000 1.393 261 H HN 0.346 nan 8.280 nan 0.000 0.520 262 F N 1.161 121.235 119.950 0.207 0.000 2.186 262 F HA -0.075 4.451 4.527 -0.001 0.000 0.299 262 F C 2.141 178.086 175.800 0.241 0.000 1.090 262 F CA 0.973 59.132 58.000 0.266 0.000 1.307 262 F CB -0.508 38.653 39.000 0.267 0.000 1.019 262 F HN 0.008 nan 8.300 nan 0.000 0.489 263 K N 0.349 120.948 120.400 0.330 0.000 2.057 263 K HA -0.144 4.175 4.320 -0.001 0.000 0.207 263 K C 2.100 178.786 176.600 0.145 0.000 1.049 263 K CA 1.416 57.818 56.287 0.191 0.000 0.931 263 K CB -0.373 32.198 32.500 0.117 0.000 0.714 263 K HN 0.233 nan 8.250 nan 0.000 0.440 264 I N -0.103 120.556 120.570 0.148 0.000 2.226 264 I HA -0.296 3.873 4.170 -0.001 0.000 0.245 264 I C 2.287 178.517 176.117 0.188 0.000 1.100 264 I CA 1.068 62.443 61.300 0.125 0.000 1.374 264 I CB -0.268 37.795 38.000 0.106 0.000 1.057 264 I HN 0.169 nan 8.210 nan 0.000 0.413 265 Y N 1.371 121.735 120.300 0.106 0.000 2.181 265 Y HA -0.258 4.291 4.550 -0.001 0.000 0.288 265 Y C 2.277 178.200 175.900 0.039 0.000 1.146 265 Y CA 1.368 59.527 58.100 0.099 0.000 1.164 265 Y CB -0.461 38.111 38.460 0.187 0.000 0.982 265 Y HN 0.061 nan 8.280 nan 0.000 0.515 266 L N 0.878 122.079 121.223 -0.036 0.000 2.027 266 L HA -0.201 4.139 4.340 -0.001 0.000 0.206 266 L C 2.149 178.883 176.870 -0.227 0.000 1.074 266 L CA 1.762 56.478 54.840 -0.206 0.000 0.745 266 L CB -1.324 40.695 42.059 -0.065 0.000 0.898 266 L HN 0.228 nan 8.230 nan 0.000 0.433 267 N N 0.195 118.838 118.700 -0.095 0.000 2.036 267 N HA -0.271 4.468 4.740 -0.001 0.000 0.199 267 N C 1.607 177.054 175.510 -0.105 0.000 1.036 267 N CA 2.254 55.255 53.050 -0.082 0.000 0.870 267 N CB -0.143 38.334 38.487 -0.017 0.000 1.055 267 N HN 0.657 nan 8.380 nan 0.000 0.436 268 E N 0.808 120.968 120.200 -0.067 0.000 2.150 268 E HA -0.120 4.230 4.350 -0.001 0.000 0.193 268 E C 2.306 178.825 176.600 -0.136 0.000 0.985 268 E CA 0.574 56.942 56.400 -0.054 0.000 0.814 268 E CB -0.543 29.177 29.700 0.034 0.000 0.752 268 E HN 0.383 nan 8.360 nan 0.000 0.466 269 L N 1.137 122.189 121.223 -0.284 0.000 2.083 269 L HA -0.160 4.179 4.340 -0.001 0.000 0.209 269 L C 2.560 179.133 176.870 -0.495 0.000 1.083 269 L CA 0.877 55.480 54.840 -0.394 0.000 0.752 269 L CB -0.276 41.416 42.059 -0.610 0.000 0.899 269 L HN 0.045 nan 8.230 nan 0.000 0.433 270 V N -0.583 118.988 119.914 -0.571 0.000 2.488 270 V HA -0.213 3.907 4.120 -0.001 0.000 0.246 270 V C 2.223 178.287 176.094 -0.049 0.000 1.046 270 V CA 1.480 63.491 62.300 -0.481 0.000 1.053 270 V CB -0.594 31.009 31.823 -0.367 0.000 0.679 270 V HN 0.494 nan 8.190 nan 0.000 0.458 271 N N 0.472 119.131 118.700 -0.069 0.000 2.084 271 N HA -0.181 4.559 4.740 -0.001 0.000 0.190 271 N C 1.912 177.430 175.510 0.013 0.000 1.030 271 N CA 1.699 54.746 53.050 -0.005 0.000 0.849 271 N CB 0.009 38.483 38.487 -0.022 0.000 1.012 271 N HN 0.463 nan 8.380 nan 0.000 0.423 272 A N 0.048 122.858 122.820 -0.017 0.000 1.898 272 A HA -0.181 4.138 4.320 -0.001 0.000 0.216 272 A C 2.060 179.621 177.584 -0.037 0.000 1.181 272 A CA 0.982 53.009 52.037 -0.017 0.000 0.620 272 A CB -1.001 17.991 19.000 -0.014 0.000 0.819 272 A HN 0.548 nan 8.150 nan 0.000 0.442 273 Y N -1.195 119.016 120.300 -0.148 0.000 2.181 273 Y HA -0.136 4.413 4.550 -0.001 0.000 0.288 273 Y C 1.131 176.749 175.900 -0.470 0.000 1.146 273 Y CA 1.793 59.730 58.100 -0.272 0.000 1.164 273 Y CB -0.057 38.280 38.460 -0.205 0.000 0.982 273 Y HN 0.265 nan 8.280 nan 0.000 0.515 274 F N -0.145 119.834 119.950 0.048 0.000 2.647 274 F HA 0.251 4.777 4.527 -0.001 0.000 0.300 274 F C 1.801 177.530 175.800 -0.117 0.000 1.106 274 F CA -0.289 57.645 58.000 -0.110 0.000 1.313 274 F CB -0.184 38.684 39.000 -0.219 0.000 1.007 274 F HN -0.122 nan 8.300 nan 0.000 0.536 275 K N 0.813 121.231 120.400 0.029 0.000 2.057 275 K HA -0.186 4.134 4.320 -0.001 0.000 0.207 275 K C 1.930 178.555 176.600 0.041 0.000 1.049 275 K CA 1.618 57.923 56.287 0.029 0.000 0.931 275 K CB 0.068 32.569 32.500 0.002 0.000 0.714 275 K HN 0.310 nan 8.250 nan 0.000 0.440 276 E N -0.337 119.871 120.200 0.013 0.000 2.028 276 E HA -0.146 4.203 4.350 -0.001 0.000 0.190 276 E C 1.943 178.599 176.600 0.094 0.000 0.984 276 E CA 0.861 57.280 56.400 0.032 0.000 0.800 276 E CB -0.080 29.612 29.700 -0.012 0.000 0.758 276 E HN 0.417 nan 8.360 nan 0.000 0.448 277 A N 1.396 124.286 122.820 0.117 0.000 1.917 277 A HA -0.237 4.082 4.320 -0.001 0.000 0.219 277 A C 2.089 179.897 177.584 0.372 0.000 1.182 277 A CA 1.522 53.698 52.037 0.232 0.000 0.633 277 A CB -0.520 18.615 19.000 0.225 0.000 0.819 277 A HN 0.114 nan 8.150 nan 0.000 0.448 278 R N -0.598 120.054 120.500 0.253 0.000 2.091 278 R HA -0.156 4.183 4.340 -0.001 0.000 0.238 278 R C 2.169 178.645 176.300 0.293 0.000 1.136 278 R CA 1.792 58.072 56.100 0.300 0.000 0.959 278 R CB -0.234 30.142 30.300 0.126 0.000 0.856 278 R HN 0.731 nan 8.270 nan 0.000 0.437 279 E N -0.151 120.162 120.200 0.189 0.000 2.072 279 E HA -0.192 4.157 4.350 -0.001 0.000 0.190 279 E C 1.881 178.565 176.600 0.141 0.000 0.982 279 E CA 0.858 57.342 56.400 0.140 0.000 0.803 279 E CB 0.044 29.796 29.700 0.088 0.000 0.755 279 E HN -0.005 nan 8.360 nan 0.000 0.453 280 K N 0.842 121.333 120.400 0.152 0.000 2.032 280 K HA -0.225 4.094 4.320 -0.001 0.000 0.209 280 K C 1.913 178.596 176.600 0.140 0.000 1.048 280 K CA 1.347 57.714 56.287 0.133 0.000 0.927 280 K CB -0.750 31.830 32.500 0.133 0.000 0.712 280 K HN 0.131 nan 8.250 nan 0.000 0.441 281 Y N 1.617 121.943 120.300 0.042 0.000 2.040 281 Y HA -0.332 4.218 4.550 -0.001 0.000 0.275 281 Y C 1.750 177.625 175.900 -0.042 0.000 1.171 281 Y CA 2.508 60.563 58.100 -0.074 0.000 1.123 281 Y CB -0.547 37.836 38.460 -0.128 0.000 0.963 281 Y HN 0.255 nan 8.280 nan 0.000 0.493 282 N N 0.386 119.173 118.700 0.144 0.000 2.223 282 N HA -0.153 4.586 4.740 -0.001 0.000 0.185 282 N C 1.734 177.225 175.510 -0.032 0.000 1.016 282 N CA 1.602 54.663 53.050 0.019 0.000 0.863 282 N CB -0.359 38.197 38.487 0.114 0.000 0.983 282 N HN 0.593 nan 8.380 nan 0.000 0.429 283 E N 0.596 120.801 120.200 0.009 0.000 2.077 283 E HA -0.054 4.296 4.350 -0.001 0.000 0.193 283 E C 1.989 178.580 176.600 -0.014 0.000 0.989 283 E CA 0.552 56.957 56.400 0.007 0.000 0.800 283 E CB -0.054 29.666 29.700 0.034 0.000 0.746 283 E HN 0.277 nan 8.360 nan 0.000 0.452 284 L N 0.480 121.677 121.223 -0.043 0.000 2.083 284 L HA -0.180 4.159 4.340 -0.001 0.000 0.209 284 L C 2.239 179.036 176.870 -0.121 0.000 1.083 284 L CA 0.845 55.648 54.840 -0.061 0.000 0.752 284 L CB -0.193 41.812 42.059 -0.091 0.000 0.899 284 L HN 0.187 nan 8.230 nan 0.000 0.433 285 L N -0.552 120.543 121.223 -0.213 0.000 2.375 285 L HA -0.080 4.260 4.340 -0.001 0.000 0.215 285 L C 2.563 179.368 176.870 -0.109 0.000 1.108 285 L CA 0.541 55.256 54.840 -0.209 0.000 0.830 285 L CB -0.331 41.522 42.059 -0.343 0.000 0.959 285 L HN 0.382 nan 8.230 nan 0.000 0.457 286 E N 1.131 121.286 120.200 -0.075 0.000 2.158 286 E HA -0.131 4.218 4.350 -0.001 0.000 0.191 286 E C 0.604 177.191 176.600 -0.022 0.000 0.982 286 E CA 0.707 57.085 56.400 -0.038 0.000 0.823 286 E CB 0.103 29.790 29.700 -0.023 0.000 0.766 286 E HN 0.285 nan 8.360 nan 0.000 0.468 287 K N 1.941 122.334 120.400 -0.012 0.000 2.459 287 K HA 0.211 4.531 4.320 -0.001 0.000 0.218 287 K C -2.094 174.523 176.600 0.029 0.000 1.067 287 K CA -1.703 54.590 56.287 0.009 0.000 1.045 287 K CB 1.698 34.205 32.500 0.013 0.000 1.623 287 K HN 0.101 nan 8.250 nan 0.000 0.509 288 P HA -0.123 nan 4.420 nan 0.000 0.237 288 P C 1.004 178.315 177.300 0.018 0.000 1.178 288 P CA 0.823 63.921 63.100 -0.004 0.000 0.766 288 P CB 0.360 32.048 31.700 -0.020 0.000 0.876 289 S N -1.209 114.515 115.700 0.039 0.000 2.414 289 S HA -0.168 4.301 4.470 -0.001 0.000 0.227 289 S C 2.081 176.737 174.600 0.094 0.000 1.022 289 S CA 0.744 58.973 58.200 0.049 0.000 0.958 289 S CB -1.347 61.878 63.200 0.042 0.000 0.797 289 S HN 0.124 nan 8.310 nan 0.000 0.493 290 H N 1.431 120.494 119.070 -0.012 0.000 2.389 290 H HA 0.242 4.798 4.556 -0.001 0.000 0.299 290 H C 1.880 177.207 175.328 -0.002 0.000 1.081 290 H CA 1.510 57.552 56.048 -0.011 0.000 1.345 290 H CB -0.526 29.225 29.762 -0.018 0.000 1.393 290 H HN 0.339 nan 8.280 nan 0.000 0.520 291 L N -0.056 121.132 121.223 -0.059 0.000 1.994 291 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 291 L C 2.472 179.304 176.870 -0.063 0.000 1.071 291 L CA 1.858 56.639 54.840 -0.097 0.000 0.745 291 L CB -0.340 41.687 42.059 -0.053 0.000 0.892 291 L HN 0.234 nan 8.230 nan 0.000 0.431 292 K N 0.757 121.142 120.400 -0.025 0.000 2.001 292 K HA -0.305 4.014 4.320 -0.001 0.000 0.214 292 K C 1.920 178.523 176.600 0.005 0.000 1.050 292 K CA 2.323 58.606 56.287 -0.007 0.000 0.934 292 K CB -0.497 32.007 32.500 0.007 0.000 0.718 292 K HN 0.391 nan 8.250 nan 0.000 0.443 293 E N 0.045 120.252 120.200 0.012 0.000 2.097 293 E HA -0.230 4.119 4.350 -0.001 0.000 0.196 293 E C 2.005 178.618 176.600 0.021 0.000 1.000 293 E CA 1.950 58.370 56.400 0.033 0.000 0.804 293 E CB -0.251 29.488 29.700 0.065 0.000 0.740 293 E HN 0.487 nan 8.360 nan 0.000 0.454 294 I N 0.739 121.260 120.570 -0.082 0.000 2.226 294 I HA -0.279 3.891 4.170 -0.001 0.000 0.245 294 I C 2.539 178.719 176.117 0.106 0.000 1.100 294 I CA 0.887 62.163 61.300 -0.039 0.000 1.374 294 I CB -0.269 37.658 38.000 -0.122 0.000 1.057 294 I HN 0.228 nan 8.210 nan 0.000 0.413 295 L N 0.296 121.544 121.223 0.040 0.000 2.093 295 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 295 L C 2.038 178.943 176.870 0.058 0.000 1.085 295 L CA 1.126 55.971 54.840 0.009 0.000 0.755 295 L CB -0.599 41.428 42.059 -0.053 0.000 0.904 295 L HN 0.243 nan 8.230 nan 0.000 0.435 296 D N -0.426 120.018 120.400 0.075 0.000 2.218 296 D HA -0.209 4.431 4.640 -0.001 0.000 0.204 296 D C 1.815 178.181 176.300 0.111 0.000 0.976 296 D CA 1.117 55.164 54.000 0.078 0.000 0.853 296 D CB -0.064 40.779 40.800 0.072 0.000 0.939 296 D HN 0.265 nan 8.370 nan 0.000 0.481 297 F N 0.872 120.821 119.950 -0.002 0.000 2.234 297 F HA 0.114 4.641 4.527 -0.001 0.000 0.296 297 F C 2.203 178.002 175.800 -0.002 0.000 1.089 297 F CA 1.394 59.395 58.000 0.001 0.000 1.343 297 F CB -0.158 38.849 39.000 0.012 0.000 1.040 297 F HN -0.061 nan 8.300 nan 0.000 0.498 298 G N -0.057 108.852 108.800 0.181 0.000 2.408 298 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.217 298 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.217 298 G C 1.782 176.644 174.900 -0.062 0.000 1.150 298 G CA 0.622 45.767 45.100 0.074 0.000 0.776 298 G HN 0.547 nan 8.290 nan 0.000 0.542 299 A N 0.341 123.147 122.820 -0.022 0.000 1.969 299 A HA 0.023 4.342 4.320 -0.001 0.000 0.218 299 A C 2.502 179.965 177.584 -0.201 0.000 1.169 299 A CA 2.306 54.276 52.037 -0.112 0.000 0.635 299 A CB -0.815 18.181 19.000 -0.005 0.000 0.810 299 A HN 0.278 nan 8.150 nan 0.000 0.445 300 T N 0.266 114.714 114.554 -0.178 0.000 2.684 300 T HA -0.157 4.193 4.350 -0.001 0.000 0.267 300 T C 1.920 176.476 174.700 -0.240 0.000 1.036 300 T CA 1.787 63.770 62.100 -0.196 0.000 1.148 300 T CB -0.217 68.530 68.868 -0.203 0.000 0.863 300 T HN 0.563 nan 8.240 nan 0.000 0.436 301 K N 1.111 121.322 120.400 -0.315 0.000 2.057 301 K HA 0.010 4.330 4.320 -0.001 0.000 0.207 301 K C 2.668 179.130 176.600 -0.230 0.000 1.049 301 K CA 1.259 57.380 56.287 -0.277 0.000 0.931 301 K CB -0.284 32.023 32.500 -0.321 0.000 0.714 301 K HN 0.292 nan 8.250 nan 0.000 0.440 302 A N 1.562 124.164 122.820 -0.362 0.000 1.898 302 A HA -0.149 4.170 4.320 -0.001 0.000 0.216 302 A C 2.125 179.585 177.584 -0.208 0.000 1.181 302 A CA 1.223 53.015 52.037 -0.409 0.000 0.620 302 A CB -0.422 17.757 19.000 -1.369 0.000 0.819 302 A HN 0.198 nan 8.150 nan 0.000 0.442 303 R N 0.011 120.364 120.500 -0.245 0.000 2.127 303 R HA -0.178 4.162 4.340 -0.001 0.000 0.238 303 R C 2.253 178.475 176.300 -0.130 0.000 1.134 303 R CA 1.894 57.899 56.100 -0.158 0.000 0.975 303 R CB -0.209 30.015 30.300 -0.127 0.000 0.865 303 R HN 0.611 nan 8.270 nan 0.000 0.447 304 K N 0.186 120.514 120.400 -0.120 0.000 2.025 304 K HA -0.145 4.174 4.320 -0.001 0.000 0.207 304 K C 1.836 178.383 176.600 -0.087 0.000 1.049 304 K CA 1.508 57.738 56.287 -0.096 0.000 0.933 304 K CB -0.093 32.356 32.500 -0.086 0.000 0.714 304 K HN 0.064 nan 8.250 nan 0.000 0.438 305 I N 1.666 122.206 120.570 -0.050 0.000 2.286 305 I HA -0.215 3.954 4.170 -0.001 0.000 0.248 305 I C 2.402 178.386 176.117 -0.223 0.000 1.115 305 I CA 1.473 62.740 61.300 -0.054 0.000 1.392 305 I CB -0.413 37.665 38.000 0.130 0.000 1.065 305 I HN 0.294 nan 8.210 nan 0.000 0.418 306 A N -0.646 121.994 122.820 -0.300 0.000 1.872 306 A HA -0.233 4.087 4.320 -0.001 0.000 0.214 306 A C 2.278 179.700 177.584 -0.271 0.000 1.187 306 A CA 1.388 53.169 52.037 -0.426 0.000 0.614 306 A CB -0.670 18.117 19.000 -0.354 0.000 0.826 306 A HN 0.412 nan 8.150 nan 0.000 0.442 307 Q N -0.450 119.231 119.800 -0.198 0.000 2.181 307 Q HA -0.224 4.115 4.340 -0.001 0.000 0.205 307 Q C 2.069 177.946 176.000 -0.205 0.000 0.980 307 Q CA 1.874 57.566 55.803 -0.186 0.000 0.862 307 Q CB -0.122 28.536 28.738 -0.133 0.000 0.905 307 Q HN 0.914 nan 8.270 nan 0.000 0.429 308 E N 0.217 120.312 120.200 -0.176 0.000 2.158 308 E HA -0.105 4.244 4.350 -0.001 0.000 0.191 308 E C 0.713 177.210 176.600 -0.172 0.000 0.982 308 E CA 0.347 56.655 56.400 -0.155 0.000 0.823 308 E CB 0.137 29.770 29.700 -0.110 0.000 0.766 308 E HN -0.082 nan 8.360 nan 0.000 0.468 312 K N 1.355 121.652 120.400 -0.171 0.000 2.057 312 K HA 0.073 4.393 4.320 -0.001 0.000 0.206 312 K C 2.053 178.547 176.600 -0.176 0.000 1.050 312 K CA 0.871 57.061 56.287 -0.161 0.000 0.935 312 K CB 0.056 32.453 32.500 -0.172 0.000 0.715 312 K HN 0.186 nan 8.250 nan 0.000 0.439 313 I N 0.649 121.136 120.570 -0.138 0.000 2.163 313 I HA -0.288 3.881 4.170 -0.001 0.000 0.243 313 I C 2.371 178.503 176.117 0.024 0.000 1.085 313 I CA 1.456 62.725 61.300 -0.051 0.000 1.347 313 I CB -1.254 36.817 38.000 0.118 0.000 1.044 313 I HN 0.051 nan 8.210 nan 0.000 0.408 314 Y N 1.597 121.839 120.300 -0.096 0.000 2.207 314 Y HA -0.215 4.335 4.550 -0.001 0.000 0.287 314 Y C 2.677 178.491 175.900 -0.144 0.000 1.156 314 Y CA 0.921 58.972 58.100 -0.080 0.000 1.182 314 Y CB -1.000 37.430 38.460 -0.050 0.000 0.979 314 Y HN 0.367 nan 8.280 nan 0.000 0.521 315 E N -0.366 119.822 120.200 -0.020 0.000 2.085 315 E HA -0.193 4.157 4.350 -0.001 0.000 0.194 315 E C 2.147 178.589 176.600 -0.263 0.000 0.994 315 E CA 1.101 57.426 56.400 -0.124 0.000 0.801 315 E CB 0.037 29.652 29.700 -0.142 0.000 0.743 315 E HN 0.232 nan 8.360 nan 0.000 0.453 316 K N 0.279 120.393 120.400 -0.478 0.000 2.103 316 K HA -0.073 4.246 4.320 -0.001 0.000 0.204 316 K C 1.927 178.117 176.600 -0.682 0.000 1.052 316 K CA 0.622 56.343 56.287 -0.945 0.000 0.945 316 K CB -0.041 31.265 32.500 -1.991 0.000 0.722 316 K HN 0.131 nan 8.250 nan 0.000 0.443 317 I N -0.257 120.106 120.570 -0.345 0.000 3.941 317 I HA 0.140 4.309 4.170 -0.001 0.000 0.321 317 I C 0.436 176.545 176.117 -0.012 0.000 1.284 317 I CA 0.546 61.843 61.300 -0.005 0.000 1.226 317 I CB 0.307 38.433 38.000 0.210 0.000 1.045 317 I HN 0.367 nan 8.210 nan 0.000 0.420 318 G N 1.083 109.840 108.800 -0.072 0.000 2.203 318 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.231 318 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.231 318 G C 0.166 175.005 174.900 -0.101 0.000 1.058 318 G CA 0.275 45.335 45.100 -0.068 0.000 0.781 318 G HN 0.315 nan 8.290 nan 0.000 0.496 319 L N 0.000 121.118 121.223 -0.175 0.000 2.949 319 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 319 L CA 0.000 54.623 54.840 -0.361 0.000 0.813 319 L CB 0.000 41.501 42.059 -0.930 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502