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 1scu_1_A DATA FIRST_RESID 1 DATA SEQUENCE SILIDKNTKV ICQGFTGSQG TFHSEQAIAY GTKMVGGVTP GKGGTTHLGL DATA SEQUENCE PVFNTVREAV AATGATASVI YVPAPFCKDS ILEAIDAGIK LIITITEGIP DATA SEQUENCE TLDMLTVKVK LDEAGVRMIG PNCPGVITPG ECKIGIQPGH IHKPGKVGIV DATA SEQUENCE SRSGTLTYEA VKQTTDYGFG QSTCVGIGGD PIPGSNFIDI LEMFEKDPQT DATA SEQUENCE EAIVMIGEIG GSAEEEAAAY IKEHVTKPVV GYIAGVTAPK GKRMGXAGAI DATA SEQUENCE IAGGKGTADE KFAALEAAGV KTVRSLADIG EALKTVLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.677 174.600 0.128 0.000 1.055 1 S CA 0.000 58.260 58.200 0.101 0.000 1.107 1 S CB 0.000 63.241 63.200 0.068 0.000 0.593 2 I N 0.071 120.715 120.570 0.124 0.000 3.878 2 I HA 0.356 4.526 4.170 0.000 0.000 0.273 2 I C 0.209 176.337 176.117 0.019 0.000 1.165 2 I CA 0.255 61.610 61.300 0.093 0.000 1.360 2 I CB 0.285 38.356 38.000 0.119 0.000 1.539 2 I HN 0.637 nan 8.210 nan 0.000 0.447 3 L N 0.503 121.731 121.223 0.007 0.000 2.653 3 L HA 0.385 4.725 4.340 0.000 0.000 0.230 3 L C 0.406 177.272 176.870 -0.007 0.000 1.055 3 L CA 0.162 54.990 54.840 -0.019 0.000 0.880 3 L CB 1.539 43.570 42.059 -0.047 0.000 1.195 3 L HN 0.082 nan 8.230 nan 0.000 0.492 4 I N 0.224 120.796 120.570 0.004 0.000 2.740 4 I HA 0.342 4.512 4.170 0.000 0.000 0.303 4 I C -1.610 174.523 176.117 0.026 0.000 1.044 4 I CA -0.444 60.862 61.300 0.009 0.000 1.064 4 I CB 1.908 39.908 38.000 0.001 0.000 1.249 4 I HN 0.111 nan 8.210 nan 0.000 0.433 5 D N 5.638 126.056 120.400 0.029 0.000 2.798 5 D HA 0.267 4.907 4.640 0.000 0.000 0.308 5 D C -0.099 176.226 176.300 0.041 0.000 1.187 5 D CA -0.524 53.498 54.000 0.038 0.000 1.033 5 D CB 0.750 41.569 40.800 0.032 0.000 1.445 5 D HN 0.152 nan 8.370 nan 0.000 0.550 6 K N -0.784 119.641 120.400 0.041 0.000 2.555 6 K HA 0.110 4.430 4.320 0.000 0.000 0.193 6 K C 0.340 176.959 176.600 0.031 0.000 1.032 6 K CA 0.238 56.550 56.287 0.041 0.000 1.004 6 K CB -0.305 32.217 32.500 0.037 0.000 0.804 6 K HN 0.312 nan 8.250 nan 0.000 0.496 7 N N 0.230 118.945 118.700 0.026 0.000 2.280 7 N HA -0.014 4.726 4.740 0.000 0.000 0.192 7 N C -0.432 175.088 175.510 0.017 0.000 1.109 7 N CA 0.218 53.280 53.050 0.019 0.000 0.855 7 N CB 0.475 38.971 38.487 0.015 0.000 0.974 7 N HN -0.033 nan 8.380 nan 0.000 0.482 8 T N 1.771 116.336 114.554 0.019 0.000 2.769 8 T HA 0.127 4.477 4.350 0.000 0.000 0.293 8 T C 0.453 175.161 174.700 0.014 0.000 0.931 8 T CA 0.099 62.206 62.100 0.013 0.000 1.139 8 T CB 0.809 69.685 68.868 0.012 0.000 0.881 8 T HN -0.073 nan 8.240 nan 0.000 0.532 9 K N 2.954 123.357 120.400 0.006 0.000 2.248 9 K HA 0.523 4.843 4.320 0.000 0.000 0.281 9 K C -0.510 176.087 176.600 -0.004 0.000 1.054 9 K CA -0.592 55.698 56.287 0.005 0.000 0.903 9 K CB 1.270 33.771 32.500 0.001 0.000 1.077 9 K HN 0.311 nan 8.250 nan 0.000 0.474 10 V N 4.123 124.036 119.914 -0.003 0.000 2.919 10 V HA 0.545 4.665 4.120 0.000 0.000 0.316 10 V C -0.212 175.858 176.094 -0.039 0.000 1.077 10 V CA -0.967 61.324 62.300 -0.014 0.000 0.977 10 V CB 1.647 33.471 31.823 0.002 0.000 1.039 10 V HN 0.690 nan 8.190 nan 0.000 0.441 11 I N 0.041 120.581 120.570 -0.051 0.000 3.074 11 I HA 0.810 4.980 4.170 0.000 0.000 0.310 11 I C -0.790 175.284 176.117 -0.073 0.000 1.153 11 I CA -0.544 60.699 61.300 -0.096 0.000 0.993 11 I CB 1.933 39.893 38.000 -0.066 0.000 1.237 11 I HN 0.609 nan 8.210 nan 0.000 0.443 12 C N 2.297 121.520 119.300 -0.129 0.000 2.441 12 C HA 0.563 5.023 4.460 0.000 0.000 0.318 12 C C -0.700 174.345 174.990 0.091 0.000 1.222 12 C CA -0.101 58.934 59.018 0.029 0.000 1.474 12 C CB 1.359 29.156 27.740 0.096 0.000 2.125 12 C HN 0.844 nan 8.230 nan 0.000 0.479 13 Q N 2.584 122.463 119.800 0.132 0.000 2.340 13 Q HA 0.473 4.813 4.340 0.000 0.000 0.259 13 Q C 0.718 176.845 176.000 0.212 0.000 0.964 13 Q CA 0.442 56.325 55.803 0.133 0.000 0.900 13 Q CB 1.578 30.355 28.738 0.064 0.000 1.228 13 Q HN 1.239 nan 8.270 nan 0.000 0.449 14 G N 2.397 111.325 108.800 0.214 0.000 2.165 14 G HA2 -0.282 3.678 3.960 0.000 0.000 0.226 14 G HA3 -0.282 3.678 3.960 0.000 0.000 0.226 14 G C 0.134 175.211 174.900 0.296 0.000 1.035 14 G CA -0.043 45.182 45.100 0.209 0.000 0.744 14 G HN 0.676 nan 8.290 nan 0.000 0.501 15 F N 2.180 122.201 119.950 0.120 0.000 2.065 15 F HA -0.126 4.401 4.527 0.000 0.000 0.298 15 F C 2.763 178.577 175.800 0.024 0.000 1.112 15 F CA 2.914 60.994 58.000 0.133 0.000 1.212 15 F CB -0.787 38.296 39.000 0.139 0.000 0.975 15 F HN 0.468 nan 8.300 nan 0.000 0.476 16 T N -1.670 112.760 114.554 -0.206 0.000 3.118 16 T HA 0.223 4.573 4.350 0.000 0.000 0.260 16 T C 1.439 175.964 174.700 -0.292 0.000 1.139 16 T CA 0.346 62.054 62.100 -0.652 0.000 1.085 16 T CB -1.255 67.293 68.868 -0.534 0.000 0.934 16 T HN 0.310 nan 8.240 nan 0.000 0.518 17 G N 0.724 109.468 108.800 -0.094 0.000 2.583 17 G HA2 0.314 4.274 3.960 0.000 0.000 0.275 17 G HA3 0.314 4.274 3.960 0.000 0.000 0.275 17 G C 0.929 175.810 174.900 -0.033 0.000 1.342 17 G CA -0.069 45.010 45.100 -0.036 0.000 1.030 17 G HN 0.281 nan 8.290 nan 0.000 0.520 18 S N -0.802 114.892 115.700 -0.010 0.000 2.371 18 S HA -0.063 4.407 4.470 0.000 0.000 0.221 18 S C 2.442 177.029 174.600 -0.022 0.000 1.036 18 S CA 0.750 58.943 58.200 -0.011 0.000 0.965 18 S CB -0.177 63.016 63.200 -0.011 0.000 0.845 18 S HN 0.476 nan 8.310 nan 0.000 0.475 19 Q N 1.019 120.797 119.800 -0.035 0.000 2.119 19 Q HA 0.039 4.379 4.340 0.000 0.000 0.201 19 Q C 2.334 178.120 176.000 -0.356 0.000 0.972 19 Q CA 1.428 57.186 55.803 -0.076 0.000 0.847 19 Q CB -1.200 27.581 28.738 0.072 0.000 0.903 19 Q HN 0.570 nan 8.270 nan 0.000 0.433 20 G N -0.124 108.442 108.800 -0.390 0.000 2.446 20 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 20 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 20 G C 1.603 176.440 174.900 -0.105 0.000 1.168 20 G CA 1.473 46.324 45.100 -0.415 0.000 0.771 20 G HN 0.352 nan 8.290 nan 0.000 0.551 21 T N 0.045 114.593 114.554 -0.011 0.000 2.612 21 T HA -0.061 4.289 4.350 0.000 0.000 0.259 21 T C 1.835 176.545 174.700 0.016 0.000 1.065 21 T CA 1.184 63.310 62.100 0.042 0.000 1.167 21 T CB -0.384 68.535 68.868 0.084 0.000 0.863 21 T HN 0.174 nan 8.240 nan 0.000 0.407 22 F N 2.077 121.921 119.950 -0.175 0.000 2.052 22 F HA -0.349 4.178 4.527 0.000 0.000 0.297 22 F C 2.561 178.200 175.800 -0.268 0.000 1.166 22 F CA 2.439 60.286 58.000 -0.255 0.000 1.218 22 F CB -0.819 37.952 39.000 -0.383 0.000 0.943 22 F HN 0.363 nan 8.300 nan 0.000 0.521 23 H N -0.056 119.256 119.070 0.403 0.000 2.325 23 H HA -0.176 4.380 4.556 0.000 0.000 0.293 23 H C 2.496 177.872 175.328 0.080 0.000 1.106 23 H CA 1.809 57.990 56.048 0.222 0.000 1.247 23 H CB -1.016 28.786 29.762 0.066 0.000 1.359 23 H HN 0.323 nan 8.280 nan 0.000 0.488 24 S N 0.513 116.328 115.700 0.192 0.000 2.365 24 S HA -0.171 4.299 4.470 0.000 0.000 0.225 24 S C 1.983 176.649 174.600 0.111 0.000 1.039 24 S CA 1.174 59.515 58.200 0.234 0.000 1.033 24 S CB -0.124 63.341 63.200 0.441 0.000 0.887 24 S HN 0.505 nan 8.310 nan 0.000 0.447 25 E N 1.003 121.189 120.200 -0.023 0.000 2.055 25 E HA -0.246 4.104 4.350 0.000 0.000 0.209 25 E C 2.469 179.027 176.600 -0.070 0.000 1.036 25 E CA 1.624 57.958 56.400 -0.109 0.000 0.849 25 E CB -0.292 29.244 29.700 -0.272 0.000 0.767 25 E HN 0.587 nan 8.360 nan 0.000 0.461 26 Q N -0.105 119.629 119.800 -0.110 0.000 2.077 26 Q HA -0.200 4.140 4.340 0.000 0.000 0.206 26 Q C 2.284 178.339 176.000 0.092 0.000 0.989 26 Q CA 1.459 57.254 55.803 -0.013 0.000 0.853 26 Q CB -0.451 28.298 28.738 0.018 0.000 0.907 26 Q HN 0.266 nan 8.270 nan 0.000 0.418 27 A N 1.346 124.236 122.820 0.117 0.000 1.917 27 A HA -0.197 4.123 4.320 0.000 0.000 0.219 27 A C 2.192 179.864 177.584 0.148 0.000 1.182 27 A CA 1.393 53.510 52.037 0.134 0.000 0.633 27 A CB -0.798 18.283 19.000 0.135 0.000 0.819 27 A HN 0.310 nan 8.150 nan 0.000 0.448 28 I N -0.336 120.300 120.570 0.109 0.000 2.127 28 I HA -0.326 3.844 4.170 0.000 0.000 0.241 28 I C 2.948 179.113 176.117 0.080 0.000 1.075 28 I CA 1.285 62.637 61.300 0.087 0.000 1.334 28 I CB -0.277 37.759 38.000 0.060 0.000 1.040 28 I HN 0.364 nan 8.210 nan 0.000 0.405 29 A N -0.614 122.246 122.820 0.068 0.000 2.019 29 A HA -0.276 4.044 4.320 0.000 0.000 0.219 29 A C 2.204 179.852 177.584 0.106 0.000 1.164 29 A CA 1.390 53.463 52.037 0.059 0.000 0.644 29 A CB -0.907 18.117 19.000 0.040 0.000 0.805 29 A HN 0.589 nan 8.150 nan 0.000 0.449 30 Y N -0.439 119.875 120.300 0.022 0.000 2.544 30 Y HA 0.281 4.831 4.550 0.000 0.000 0.286 30 Y C 1.610 177.526 175.900 0.027 0.000 1.141 30 Y CA 0.867 58.987 58.100 0.033 0.000 1.299 30 Y CB 0.135 38.623 38.460 0.047 0.000 1.030 30 Y HN 0.449 nan 8.280 nan 0.000 0.543 31 G N -0.478 108.409 108.800 0.144 0.000 2.184 31 G HA2 -0.255 3.705 3.960 0.000 0.000 0.206 31 G HA3 -0.255 3.705 3.960 0.000 0.000 0.206 31 G C 0.350 175.326 174.900 0.126 0.000 0.995 31 G CA 0.129 45.273 45.100 0.074 0.000 0.651 31 G HN 0.313 nan 8.290 nan 0.000 0.511 32 T N 0.854 115.527 114.554 0.199 0.000 2.946 32 T HA 0.254 4.604 4.350 0.000 0.000 0.311 32 T C 0.888 175.643 174.700 0.092 0.000 1.063 32 T CA 0.625 62.811 62.100 0.144 0.000 1.139 32 T CB 0.974 69.920 68.868 0.131 0.000 0.994 32 T HN 0.276 nan 8.240 nan 0.000 0.547 33 K N 2.496 122.936 120.400 0.067 0.000 3.006 33 K HA 0.204 4.524 4.320 0.000 0.000 0.262 33 K C 0.183 176.804 176.600 0.035 0.000 1.289 33 K CA -0.297 56.017 56.287 0.046 0.000 1.245 33 K CB -0.201 32.321 32.500 0.036 0.000 1.614 33 K HN 0.429 nan 8.250 nan 0.000 0.322 34 M N 1.716 121.341 119.600 0.042 0.000 2.474 34 M HA -0.067 4.413 4.480 0.000 0.000 0.352 34 M C 0.896 177.199 176.300 0.005 0.000 1.690 34 M CA 0.227 55.538 55.300 0.019 0.000 1.112 34 M CB 0.833 33.457 32.600 0.040 0.000 2.062 34 M HN 0.274 nan 8.290 nan 0.000 0.461 35 V N 2.916 122.823 119.914 -0.011 0.000 3.608 35 V HA 0.633 4.753 4.120 0.000 0.000 0.269 35 V C 0.707 176.812 176.094 0.018 0.000 1.245 35 V CA 0.980 63.288 62.300 0.013 0.000 1.138 35 V CB -1.024 30.812 31.823 0.023 0.000 0.841 35 V HN 0.996 nan 8.190 nan 0.000 0.451 36 G N -1.499 107.249 108.800 -0.086 0.000 2.352 36 G HA2 0.517 4.477 3.960 0.000 0.000 0.283 36 G HA3 0.517 4.477 3.960 0.000 0.000 0.283 36 G C -0.447 174.167 174.900 -0.476 0.000 1.308 36 G CA -0.055 44.952 45.100 -0.155 0.000 0.892 36 G HN 1.282 nan 8.290 nan 0.000 0.504 37 G N -2.049 106.517 108.800 -0.390 0.000 2.684 37 G HA2 0.739 4.699 3.960 0.000 0.000 0.290 37 G HA3 0.739 4.699 3.960 0.000 0.000 0.290 37 G C -1.756 173.220 174.900 0.127 0.000 1.425 37 G CA -0.052 44.818 45.100 -0.385 0.000 0.822 37 G HN 1.440 nan 8.290 nan 0.000 0.482 38 V N 0.261 120.267 119.914 0.154 0.000 2.444 38 V HA 0.745 4.865 4.120 0.000 0.000 0.294 38 V C -0.364 175.826 176.094 0.160 0.000 1.022 38 V CA -0.519 61.889 62.300 0.179 0.000 0.850 38 V CB 1.793 33.690 31.823 0.123 0.000 0.992 38 V HN 0.789 nan 8.190 nan 0.000 0.426 39 T N 6.524 121.156 114.554 0.129 0.000 3.176 39 T HA 0.314 4.664 4.350 0.000 0.000 0.337 39 T C -2.880 171.843 174.700 0.038 0.000 0.957 39 T CA -1.021 61.119 62.100 0.067 0.000 1.092 39 T CB 1.672 70.559 68.868 0.032 0.000 1.018 39 T HN 0.378 nan 8.240 nan 0.000 0.473 40 P HA 0.099 nan 4.420 nan 0.000 0.257 40 P C 1.170 178.472 177.300 0.003 0.000 1.153 40 P CA 1.465 64.575 63.100 0.018 0.000 0.762 40 P CB 0.136 31.834 31.700 -0.003 0.000 0.743 41 G N 3.490 112.298 108.800 0.014 0.000 2.420 41 G HA2 -0.272 3.688 3.960 0.000 0.000 0.221 41 G HA3 -0.272 3.688 3.960 0.000 0.000 0.221 41 G C 0.816 175.716 174.900 0.000 0.000 1.117 41 G CA -0.060 45.042 45.100 0.003 0.000 0.657 41 G HN 0.540 nan 8.290 nan 0.000 0.512 42 K N 2.111 122.509 120.400 -0.002 0.000 2.522 42 K HA 0.314 4.634 4.320 0.000 0.000 0.194 42 K C 1.441 178.040 176.600 -0.002 0.000 1.026 42 K CA 0.341 56.621 56.287 -0.012 0.000 1.119 42 K CB 0.357 32.838 32.500 -0.032 0.000 0.856 42 K HN 0.576 nan 8.250 nan 0.000 0.513 43 G N 0.471 109.283 108.800 0.020 0.000 2.647 43 G HA2 0.219 4.179 3.960 0.000 0.000 0.234 43 G HA3 0.219 4.179 3.960 0.000 0.000 0.234 43 G C 1.001 175.888 174.900 -0.023 0.000 1.252 43 G CA 0.386 45.498 45.100 0.019 0.000 0.846 43 G HN 0.322 nan 8.290 nan 0.000 0.589 44 G N -0.393 108.364 108.800 -0.072 0.000 2.317 44 G HA2 -0.169 3.791 3.960 0.000 0.000 0.227 44 G HA3 -0.169 3.791 3.960 0.000 0.000 0.227 44 G C 0.829 175.682 174.900 -0.077 0.000 1.042 44 G CA 1.118 46.180 45.100 -0.064 0.000 0.623 44 G HN 1.819 nan 8.290 nan 0.000 0.509 45 T N -0.613 113.898 114.554 -0.070 0.000 2.884 45 T HA 0.667 5.017 4.350 0.000 0.000 0.277 45 T C 0.185 174.855 174.700 -0.051 0.000 0.976 45 T CA 0.608 62.679 62.100 -0.049 0.000 0.956 45 T CB 1.713 70.563 68.868 -0.029 0.000 1.113 45 T HN 1.260 nan 8.240 nan 0.000 0.554 46 T N -0.527 114.023 114.554 -0.006 0.000 2.812 46 T HA 0.552 4.902 4.350 0.000 0.000 0.282 46 T C -1.027 173.732 174.700 0.098 0.000 0.990 46 T CA -0.751 61.371 62.100 0.036 0.000 0.960 46 T CB 0.945 69.819 68.868 0.011 0.000 0.948 46 T HN 0.958 nan 8.240 nan 0.000 0.438 47 H N 3.363 122.447 119.070 0.024 0.000 2.622 47 H HA 0.539 5.095 4.556 0.000 0.000 0.363 47 H C 0.828 176.146 175.328 -0.017 0.000 1.151 47 H CA -1.403 54.586 56.048 -0.099 0.000 1.184 47 H CB 0.902 30.459 29.762 -0.342 0.000 1.643 47 H HN 0.786 nan 8.280 nan 0.000 0.531 48 L N 3.463 124.437 121.223 -0.415 0.000 3.970 48 L HA -0.320 4.020 4.340 0.000 0.000 0.425 48 L C 1.166 178.019 176.870 -0.028 0.000 1.162 48 L CA 0.869 55.561 54.840 -0.246 0.000 0.968 48 L CB -2.267 39.633 42.059 -0.266 0.000 1.896 48 L HN 1.087 nan 8.230 nan 0.000 1.006 49 G N -1.182 107.614 108.800 -0.006 0.000 2.205 49 G HA2 -0.299 3.661 3.960 0.000 0.000 0.261 49 G HA3 -0.299 3.661 3.960 0.000 0.000 0.261 49 G C 0.215 175.148 174.900 0.055 0.000 0.980 49 G CA 0.554 45.666 45.100 0.020 0.000 0.632 49 G HN 0.362 nan 8.290 nan 0.000 0.533 50 L N 1.250 122.546 121.223 0.121 0.000 2.334 50 L HA 0.579 4.919 4.340 0.000 0.000 0.270 50 L C -1.985 174.953 176.870 0.114 0.000 1.018 50 L CA -2.567 52.351 54.840 0.131 0.000 0.811 50 L CB 1.698 43.878 42.059 0.202 0.000 1.271 50 L HN -0.114 nan 8.230 nan 0.000 0.443 51 P HA 0.202 nan 4.420 nan 0.000 0.277 51 P C -0.972 176.174 177.300 -0.256 0.000 1.240 51 P CA -0.299 62.673 63.100 -0.213 0.000 0.798 51 P CB 1.429 32.877 31.700 -0.421 0.000 0.979 52 V N 3.098 122.812 119.914 -0.334 0.000 2.604 52 V HA 0.474 4.594 4.120 0.000 0.000 0.305 52 V C -0.412 175.486 176.094 -0.327 0.000 1.043 52 V CA -0.298 61.916 62.300 -0.143 0.000 0.888 52 V CB 0.978 32.834 31.823 0.056 0.000 0.995 52 V HN 0.367 nan 8.190 nan 0.000 0.429 53 F N 2.456 122.445 119.950 0.066 0.000 2.575 53 F HA 0.539 5.066 4.527 0.000 0.000 0.330 53 F C 1.260 177.079 175.800 0.031 0.000 1.056 53 F CA -0.841 57.181 58.000 0.037 0.000 0.964 53 F CB 1.417 40.429 39.000 0.019 0.000 1.258 53 F HN 0.338 nan 8.300 nan 0.000 0.484 54 N N -0.411 118.427 118.700 0.230 0.000 2.415 54 N HA 0.057 4.797 4.740 0.000 0.000 0.176 54 N C -0.223 175.347 175.510 0.100 0.000 1.042 54 N CA 0.700 53.825 53.050 0.125 0.000 0.902 54 N CB 0.260 38.797 38.487 0.083 0.000 0.986 54 N HN 0.522 nan 8.380 nan 0.000 0.447 55 T N -0.822 113.794 114.554 0.102 0.000 2.903 55 T HA 0.293 4.643 4.350 0.000 0.000 0.299 55 T C 1.465 176.163 174.700 -0.003 0.000 1.093 55 T CA -0.662 61.462 62.100 0.040 0.000 1.002 55 T CB 2.829 71.704 68.868 0.011 0.000 1.127 55 T HN -0.356 nan 8.240 nan 0.000 0.488 56 V N 1.867 121.772 119.914 -0.015 0.000 2.261 56 V HA -0.178 3.942 4.120 0.000 0.000 0.246 56 V C 2.783 178.813 176.094 -0.107 0.000 1.047 56 V CA 1.630 63.897 62.300 -0.055 0.000 1.015 56 V CB -0.648 31.154 31.823 -0.035 0.000 0.642 56 V HN 0.770 nan 8.190 nan 0.000 0.446 57 R N -0.393 120.060 120.500 -0.079 0.000 2.134 57 R HA -0.286 4.054 4.340 0.000 0.000 0.248 57 R C 2.358 178.561 176.300 -0.161 0.000 1.143 57 R CA 2.363 58.405 56.100 -0.096 0.000 0.957 57 R CB -0.361 29.903 30.300 -0.060 0.000 0.867 57 R HN 0.647 nan 8.270 nan 0.000 0.441 58 E N -0.378 119.716 120.200 -0.176 0.000 2.007 58 E HA -0.204 4.146 4.350 0.000 0.000 0.194 58 E C 2.028 178.213 176.600 -0.693 0.000 0.999 58 E CA 1.249 57.476 56.400 -0.288 0.000 0.811 58 E CB -0.164 29.447 29.700 -0.148 0.000 0.762 58 E HN 0.385 nan 8.360 nan 0.000 0.450 59 A N 0.654 122.929 122.820 -0.909 0.000 1.896 59 A HA -0.268 4.052 4.320 0.000 0.000 0.220 59 A C 2.480 179.680 177.584 -0.638 0.000 1.206 59 A CA 2.196 53.475 52.037 -1.263 0.000 0.647 59 A CB -1.166 17.563 19.000 -0.453 0.000 0.828 59 A HN 0.202 nan 8.150 nan 0.000 0.455 60 V N -0.239 119.469 119.914 -0.344 0.000 2.252 60 V HA -0.302 3.818 4.120 0.000 0.000 0.249 60 V C 3.067 179.042 176.094 -0.199 0.000 1.056 60 V CA 2.270 64.443 62.300 -0.212 0.000 1.022 60 V CB -1.501 30.242 31.823 -0.133 0.000 0.641 60 V HN 0.688 nan 8.190 nan 0.000 0.445 61 A N -0.042 122.653 122.820 -0.209 0.000 1.917 61 A HA -0.182 4.138 4.320 0.000 0.000 0.219 61 A C 2.395 179.896 177.584 -0.139 0.000 1.182 61 A CA 2.433 54.383 52.037 -0.146 0.000 0.633 61 A CB -0.797 18.129 19.000 -0.123 0.000 0.819 61 A HN 0.628 nan 8.150 nan 0.000 0.448 62 A N -1.086 121.595 122.820 -0.232 0.000 1.929 62 A HA 0.004 4.324 4.320 0.000 0.000 0.216 62 A C 2.313 179.870 177.584 -0.046 0.000 1.176 62 A CA 2.372 54.336 52.037 -0.122 0.000 0.628 62 A CB -0.739 18.161 19.000 -0.167 0.000 0.816 62 A HN 0.860 nan 8.150 nan 0.000 0.444 63 T N -5.978 108.521 114.554 -0.093 0.000 2.985 63 T HA 0.410 4.760 4.350 0.000 0.000 0.254 63 T C 1.375 176.057 174.700 -0.031 0.000 1.021 63 T CA 1.144 63.233 62.100 -0.018 0.000 0.957 63 T CB 0.198 69.070 68.868 0.008 0.000 1.047 63 T HN 1.708 nan 8.240 nan 0.000 0.511 64 G N 1.815 110.580 108.800 -0.058 0.000 2.168 64 G HA2 -0.074 3.886 3.960 0.000 0.000 0.257 64 G HA3 -0.074 3.886 3.960 0.000 0.000 0.257 64 G C 0.413 175.291 174.900 -0.037 0.000 0.997 64 G CA 0.197 45.271 45.100 -0.043 0.000 0.708 64 G HN 1.247 nan 8.290 nan 0.000 0.520 65 A N -0.536 122.257 122.820 -0.045 0.000 2.386 65 A HA 0.723 5.043 4.320 0.000 0.000 0.246 65 A C 1.439 179.000 177.584 -0.038 0.000 1.089 65 A CA 1.424 53.441 52.037 -0.034 0.000 0.790 65 A CB 0.389 19.368 19.000 -0.035 0.000 1.042 65 A HN 1.628 nan 8.150 nan 0.000 0.497 66 T N -2.664 111.872 114.554 -0.030 0.000 3.209 66 T HA 0.595 4.945 4.350 0.000 0.000 0.295 66 T C 0.037 174.718 174.700 -0.032 0.000 0.977 66 T CA 0.517 62.597 62.100 -0.032 0.000 0.922 66 T CB -0.286 68.566 68.868 -0.026 0.000 1.152 66 T HN 1.592 nan 8.240 nan 0.000 0.527 67 A N 0.535 123.337 122.820 -0.030 0.000 2.454 67 A HA 0.905 5.225 4.320 0.000 0.000 0.302 67 A C -0.577 176.988 177.584 -0.031 0.000 1.079 67 A CA -0.826 51.193 52.037 -0.030 0.000 0.731 67 A CB 2.080 21.067 19.000 -0.023 0.000 1.299 67 A HN 0.365 nan 8.150 nan 0.000 0.413 68 S N -0.200 115.479 115.700 -0.035 0.000 2.533 68 S HA 0.623 5.093 4.470 0.000 0.000 0.271 68 S C -1.127 173.446 174.600 -0.045 0.000 1.143 68 S CA -0.235 57.945 58.200 -0.033 0.000 0.891 68 S CB 1.303 64.483 63.200 -0.033 0.000 1.105 68 S HN 1.689 nan 8.310 nan 0.000 0.468 69 V N 2.871 122.763 119.914 -0.036 0.000 2.630 69 V HA 0.731 4.851 4.120 0.000 0.000 0.305 69 V C -0.437 175.594 176.094 -0.105 0.000 1.046 69 V CA -0.735 61.511 62.300 -0.091 0.000 0.934 69 V CB 1.352 33.163 31.823 -0.020 0.000 1.003 69 V HN 0.829 nan 8.190 nan 0.000 0.451 70 I N 3.195 123.617 120.570 -0.246 0.000 2.418 70 I HA 0.395 4.565 4.170 0.000 0.000 0.287 70 I C -1.011 174.854 176.117 -0.421 0.000 1.008 70 I CA -0.310 60.872 61.300 -0.197 0.000 1.104 70 I CB 1.969 39.894 38.000 -0.124 0.000 1.264 70 I HN 0.653 nan 8.210 nan 0.000 0.438 71 Y N 5.713 126.059 120.300 0.076 0.000 2.801 71 Y HA 0.348 4.898 4.550 0.000 0.000 0.318 71 Y C 0.084 176.027 175.900 0.072 0.000 1.073 71 Y CA -0.309 57.841 58.100 0.083 0.000 1.360 71 Y CB 0.575 39.109 38.460 0.124 0.000 1.220 71 Y HN 0.185 nan 8.280 nan 0.000 0.536 72 V N 2.791 122.769 119.914 0.107 0.000 2.481 72 V HA 0.340 4.460 4.120 0.000 0.000 0.286 72 V C -2.138 174.035 176.094 0.132 0.000 1.042 72 V CA -2.463 59.907 62.300 0.117 0.000 0.928 72 V CB 1.621 33.503 31.823 0.098 0.000 0.986 72 V HN 0.097 nan 8.190 nan 0.000 0.462 73 P HA 0.132 nan 4.420 nan 0.000 0.268 73 P C 0.677 178.098 177.300 0.202 0.000 1.204 73 P CA 0.188 63.411 63.100 0.206 0.000 0.768 73 P CB 0.723 32.577 31.700 0.257 0.000 0.842 74 A N 6.926 129.805 122.820 0.098 0.000 1.883 74 A HA -0.243 4.077 4.320 0.000 0.000 0.232 74 A C -0.376 177.199 177.584 -0.016 0.000 1.671 74 A CA 2.611 54.668 52.037 0.032 0.000 0.748 74 A CB -2.853 16.148 19.000 0.002 0.000 0.850 74 A HN 0.512 nan 8.150 nan 0.000 0.488 75 P HA -0.145 nan 4.420 nan 0.000 0.219 75 P C 0.728 177.741 177.300 -0.478 0.000 1.144 75 P CA 1.452 64.340 63.100 -0.353 0.000 0.806 75 P CB -0.212 31.116 31.700 -0.620 0.000 0.771 76 F N -3.389 116.564 119.950 0.004 0.000 2.728 76 F HA 0.188 4.715 4.527 -0.000 0.000 0.314 76 F C 2.427 178.228 175.800 0.001 0.000 1.094 76 F CA -0.356 57.647 58.000 0.005 0.000 1.217 76 F CB -1.074 37.934 39.000 0.013 0.000 1.056 76 F HN -0.059 nan 8.300 nan 0.000 0.577 77 C N 1.391 120.783 119.300 0.152 0.000 2.359 77 C HA -0.293 4.167 4.460 0.000 0.000 0.279 77 C C 3.043 178.062 174.990 0.048 0.000 1.191 77 C CA 2.239 61.309 59.018 0.086 0.000 1.764 77 C CB -0.870 26.896 27.740 0.043 0.000 2.026 77 C HN 0.601 nan 8.230 nan 0.000 0.442 78 K N 0.232 120.643 120.400 0.019 0.000 2.163 78 K HA -0.295 4.025 4.320 0.000 0.000 0.210 78 K C 1.555 178.166 176.600 0.019 0.000 1.048 78 K CA 2.705 58.995 56.287 0.005 0.000 0.928 78 K CB -0.552 31.941 32.500 -0.011 0.000 0.716 78 K HN 0.629 nan 8.250 nan 0.000 0.459 79 D N -0.101 120.325 120.400 0.044 0.000 2.087 79 D HA -0.146 4.494 4.640 0.000 0.000 0.192 79 D C 1.742 178.069 176.300 0.046 0.000 0.993 79 D CA 2.195 56.227 54.000 0.053 0.000 0.828 79 D CB -0.153 40.704 40.800 0.095 0.000 0.968 79 D HN 0.402 nan 8.370 nan 0.000 0.448 80 S N 0.486 116.222 115.700 0.059 0.000 2.359 80 S HA -0.214 4.256 4.470 0.000 0.000 0.222 80 S C 2.374 176.983 174.600 0.015 0.000 1.038 80 S CA 1.278 59.501 58.200 0.039 0.000 1.051 80 S CB -0.887 62.340 63.200 0.045 0.000 0.944 80 S HN 0.371 nan 8.310 nan 0.000 0.433 81 I N 1.396 121.971 120.570 0.008 0.000 2.143 81 I HA -0.234 3.936 4.170 0.000 0.000 0.245 81 I C 2.358 178.469 176.117 -0.011 0.000 1.068 81 I CA 1.221 62.515 61.300 -0.010 0.000 1.326 81 I CB -0.636 37.354 38.000 -0.017 0.000 1.028 81 I HN 0.228 nan 8.210 nan 0.000 0.412 82 L N 0.583 121.803 121.223 -0.004 0.000 1.989 82 L HA -0.249 4.091 4.340 0.000 0.000 0.211 82 L C 2.547 179.413 176.870 -0.007 0.000 1.071 82 L CA 1.913 56.749 54.840 -0.007 0.000 0.749 82 L CB -1.419 40.638 42.059 -0.003 0.000 0.890 82 L HN 0.335 nan 8.230 nan 0.000 0.431 83 E N -0.600 119.600 120.200 -0.000 0.000 2.108 83 E HA -0.310 4.040 4.350 0.000 0.000 0.203 83 E C 2.129 178.722 176.600 -0.011 0.000 1.022 83 E CA 1.838 58.237 56.400 -0.001 0.000 0.823 83 E CB -0.046 29.659 29.700 0.008 0.000 0.744 83 E HN 0.456 nan 8.360 nan 0.000 0.456 84 A N 0.847 123.658 122.820 -0.013 0.000 1.858 84 A HA -0.173 4.147 4.320 0.000 0.000 0.216 84 A C 2.275 179.843 177.584 -0.027 0.000 1.190 84 A CA 1.620 53.643 52.037 -0.023 0.000 0.617 84 A CB -0.799 18.186 19.000 -0.024 0.000 0.827 84 A HN 0.396 nan 8.150 nan 0.000 0.443 85 I N -0.017 120.537 120.570 -0.025 0.000 2.185 85 I HA -0.308 3.862 4.170 0.000 0.000 0.246 85 I C 2.255 178.357 176.117 -0.025 0.000 1.088 85 I CA 1.925 63.209 61.300 -0.027 0.000 1.347 85 I CB -0.331 37.654 38.000 -0.025 0.000 1.041 85 I HN 0.369 nan 8.210 nan 0.000 0.415 86 D N 0.717 121.104 120.400 -0.022 0.000 2.219 86 D HA -0.095 4.545 4.640 0.000 0.000 0.205 86 D C 1.983 178.268 176.300 -0.025 0.000 0.970 86 D CA 1.295 55.282 54.000 -0.021 0.000 0.851 86 D CB 0.228 41.019 40.800 -0.015 0.000 0.943 86 D HN 0.353 nan 8.370 nan 0.000 0.488 87 A N -0.766 122.036 122.820 -0.030 0.000 2.178 87 A HA 0.436 4.756 4.320 0.000 0.000 0.211 87 A C 1.551 179.109 177.584 -0.042 0.000 1.157 87 A CA 0.990 53.004 52.037 -0.039 0.000 0.780 87 A CB 0.010 18.981 19.000 -0.049 0.000 0.828 87 A HN 0.351 nan 8.150 nan 0.000 0.476 88 G N -0.555 108.223 108.800 -0.037 0.000 2.215 88 G HA2 -0.121 3.840 3.960 0.000 0.000 0.198 88 G HA3 -0.121 3.840 3.960 0.000 0.000 0.198 88 G C -0.177 174.700 174.900 -0.039 0.000 1.047 88 G CA -0.078 45.000 45.100 -0.036 0.000 0.747 88 G HN 0.223 nan 8.290 nan 0.000 0.495 89 I N -0.426 120.121 120.570 -0.039 0.000 2.612 89 I HA 0.369 4.539 4.170 0.000 0.000 0.295 89 I C 1.203 177.298 176.117 -0.036 0.000 1.011 89 I CA -0.049 61.227 61.300 -0.039 0.000 1.326 89 I CB 1.539 39.516 38.000 -0.040 0.000 1.427 89 I HN 0.167 nan 8.210 nan 0.000 0.537 90 K N 2.999 123.378 120.400 -0.036 0.000 2.425 90 K HA 0.252 4.572 4.320 0.000 0.000 0.201 90 K C -0.527 176.049 176.600 -0.039 0.000 1.128 90 K CA 0.005 56.271 56.287 -0.035 0.000 1.000 90 K CB 0.674 33.156 32.500 -0.031 0.000 0.961 90 K HN 0.289 nan 8.250 nan 0.000 0.555 91 L N 1.216 122.415 121.223 -0.040 0.000 2.438 91 L HA 0.527 4.867 4.340 0.000 0.000 0.270 91 L C -1.670 175.171 176.870 -0.048 0.000 0.972 91 L CA -0.810 54.003 54.840 -0.045 0.000 0.831 91 L CB 1.423 43.456 42.059 -0.042 0.000 1.273 91 L HN -0.080 nan 8.230 nan 0.000 0.405 92 I N 5.473 126.010 120.570 -0.055 0.000 2.603 92 I HA 0.530 4.700 4.170 0.000 0.000 0.300 92 I C -0.734 175.339 176.117 -0.074 0.000 1.017 92 I CA -0.166 61.097 61.300 -0.061 0.000 1.098 92 I CB 2.056 40.020 38.000 -0.060 0.000 1.279 92 I HN 0.466 nan 8.210 nan 0.000 0.437 93 I N 4.230 124.748 120.570 -0.085 0.000 2.542 93 I HA 0.193 4.363 4.170 0.000 0.000 0.278 93 I C -0.241 175.794 176.117 -0.137 0.000 1.069 93 I CA -0.319 60.920 61.300 -0.102 0.000 1.100 93 I CB 1.675 39.619 38.000 -0.094 0.000 1.204 93 I HN 0.519 nan 8.210 nan 0.000 0.470 94 T N 3.274 117.751 114.554 -0.128 0.000 2.806 94 T HA 0.501 4.851 4.350 0.000 0.000 0.290 94 T C 0.745 175.344 174.700 -0.168 0.000 0.966 94 T CA -0.183 61.824 62.100 -0.154 0.000 1.060 94 T CB 1.182 69.984 68.868 -0.109 0.000 0.927 94 T HN 0.382 nan 8.240 nan 0.000 0.485 95 I N 2.749 123.170 120.570 -0.247 0.000 2.585 95 I HA 0.063 4.233 4.170 0.000 0.000 0.254 95 I C 1.344 177.396 176.117 -0.109 0.000 1.129 95 I CA 0.311 61.489 61.300 -0.203 0.000 1.455 95 I CB -0.156 37.666 38.000 -0.296 0.000 1.111 95 I HN 0.760 nan 8.210 nan 0.000 0.433 96 T N 2.304 116.803 114.554 -0.092 0.000 2.897 96 T HA -0.060 4.290 4.350 0.000 0.000 0.304 96 T C 0.090 174.777 174.700 -0.021 0.000 1.051 96 T CA 0.247 62.332 62.100 -0.025 0.000 1.132 96 T CB 0.126 68.986 68.868 -0.013 0.000 1.066 96 T HN 0.167 nan 8.240 nan 0.000 0.518 97 E N 0.704 120.903 120.200 -0.001 0.000 2.256 97 E HA 0.557 4.907 4.350 0.000 0.000 0.267 97 E C 0.326 176.927 176.600 0.001 0.000 0.892 97 E CA -0.698 55.698 56.400 -0.007 0.000 0.775 97 E CB 1.183 30.879 29.700 -0.006 0.000 1.207 97 E HN 0.922 nan 8.360 nan 0.000 0.420 98 G N 3.308 112.103 108.800 -0.009 0.000 2.245 98 G HA2 -0.136 3.824 3.960 0.000 0.000 0.130 98 G HA3 -0.136 3.824 3.960 0.000 0.000 0.130 98 G C -0.519 174.371 174.900 -0.017 0.000 1.040 98 G CA -0.148 44.946 45.100 -0.009 0.000 0.713 98 G HN 0.482 nan 8.290 nan 0.000 0.488 99 I N 1.970 122.526 120.570 -0.022 0.000 2.328 99 I HA 0.394 4.564 4.170 0.000 0.000 0.287 99 I C -1.796 174.302 176.117 -0.032 0.000 1.012 99 I CA -2.625 58.659 61.300 -0.028 0.000 1.195 99 I CB 1.449 39.432 38.000 -0.029 0.000 1.350 99 I HN -0.090 nan 8.210 nan 0.000 0.464 100 P HA -0.035 nan 4.420 nan 0.000 0.255 100 P C 0.786 178.066 177.300 -0.034 0.000 1.161 100 P CA 0.337 63.416 63.100 -0.035 0.000 0.768 100 P CB 0.218 31.894 31.700 -0.040 0.000 0.746 101 T N 2.900 117.435 114.554 -0.032 0.000 2.685 101 T HA -0.198 4.152 4.350 0.000 0.000 0.268 101 T C 1.643 176.324 174.700 -0.032 0.000 1.034 101 T CA 1.160 63.240 62.100 -0.032 0.000 1.149 101 T CB -0.386 68.464 68.868 -0.030 0.000 0.860 101 T HN 0.196 nan 8.240 nan 0.000 0.449 102 L N 1.333 122.538 121.223 -0.030 0.000 2.127 102 L HA -0.072 4.268 4.340 0.000 0.000 0.211 102 L C 2.068 178.919 176.870 -0.030 0.000 1.089 102 L CA 1.565 56.388 54.840 -0.029 0.000 0.757 102 L CB -1.231 40.812 42.059 -0.028 0.000 0.899 102 L HN 0.196 nan 8.230 nan 0.000 0.434 103 D N -1.729 118.651 120.400 -0.033 0.000 2.103 103 D HA -0.135 4.505 4.640 0.000 0.000 0.199 103 D C 2.292 178.573 176.300 -0.032 0.000 0.978 103 D CA 0.751 54.731 54.000 -0.033 0.000 0.829 103 D CB -0.021 40.758 40.800 -0.036 0.000 0.981 103 D HN 0.057 nan 8.370 nan 0.000 0.464 104 M N 0.311 119.890 119.600 -0.035 0.000 2.117 104 M HA -0.056 4.424 4.480 0.000 0.000 0.262 104 M C 2.241 178.518 176.300 -0.037 0.000 1.065 104 M CA 0.806 56.083 55.300 -0.038 0.000 1.114 104 M CB -0.808 31.767 32.600 -0.042 0.000 1.361 104 M HN 0.112 nan 8.290 nan 0.000 0.408 105 L N -0.374 120.828 121.223 -0.035 0.000 2.012 105 L HA -0.233 4.107 4.340 0.000 0.000 0.210 105 L C 2.059 178.910 176.870 -0.031 0.000 1.073 105 L CA 1.598 56.418 54.840 -0.033 0.000 0.748 105 L CB -0.534 41.507 42.059 -0.030 0.000 0.891 105 L HN 0.208 nan 8.230 nan 0.000 0.431 106 T N -1.090 113.447 114.554 -0.029 0.000 3.007 106 T HA -0.094 4.256 4.350 0.000 0.000 0.270 106 T C 1.732 176.415 174.700 -0.028 0.000 1.107 106 T CA 1.149 63.233 62.100 -0.026 0.000 1.118 106 T CB 0.036 68.890 68.868 -0.024 0.000 0.889 106 T HN 0.203 nan 8.240 nan 0.000 0.506 107 V N 0.817 120.712 119.914 -0.031 0.000 2.649 107 V HA -0.003 4.117 4.120 0.000 0.000 0.248 107 V C 2.366 178.438 176.094 -0.036 0.000 1.054 107 V CA 1.195 63.476 62.300 -0.032 0.000 1.073 107 V CB -0.226 31.577 31.823 -0.033 0.000 0.699 107 V HN 0.368 nan 8.190 nan 0.000 0.463 108 K N 0.349 120.725 120.400 -0.040 0.000 2.009 108 K HA -0.190 4.130 4.320 0.000 0.000 0.210 108 K C 2.034 178.610 176.600 -0.040 0.000 1.049 108 K CA 1.983 58.243 56.287 -0.045 0.000 0.929 108 K CB -0.445 32.026 32.500 -0.049 0.000 0.714 108 K HN 0.225 nan 8.250 nan 0.000 0.440 109 V N 1.508 121.401 119.914 -0.035 0.000 2.233 109 V HA -0.345 3.775 4.120 0.000 0.000 0.252 109 V C 2.410 178.487 176.094 -0.029 0.000 1.063 109 V CA 2.422 64.704 62.300 -0.030 0.000 1.032 109 V CB -0.611 31.197 31.823 -0.026 0.000 0.645 109 V HN 0.431 nan 8.190 nan 0.000 0.446 110 K N -0.132 120.251 120.400 -0.028 0.000 2.152 110 K HA -0.146 4.174 4.320 0.000 0.000 0.206 110 K C 1.858 178.441 176.600 -0.029 0.000 1.048 110 K CA 1.533 57.805 56.287 -0.026 0.000 0.933 110 K CB -0.556 31.929 32.500 -0.025 0.000 0.721 110 K HN 0.462 nan 8.250 nan 0.000 0.447 111 L N 0.302 121.504 121.223 -0.034 0.000 2.046 111 L HA -0.230 4.110 4.340 0.000 0.000 0.208 111 L C 1.736 178.583 176.870 -0.038 0.000 1.077 111 L CA 1.527 56.344 54.840 -0.038 0.000 0.747 111 L CB -0.447 41.585 42.059 -0.046 0.000 0.896 111 L HN 0.236 nan 8.230 nan 0.000 0.432 112 D N -0.290 120.088 120.400 -0.037 0.000 2.085 112 D HA -0.205 4.435 4.640 0.000 0.000 0.199 112 D C 1.975 178.258 176.300 -0.029 0.000 0.981 112 D CA 1.436 55.414 54.000 -0.036 0.000 0.834 112 D CB -0.248 40.530 40.800 -0.037 0.000 0.992 112 D HN 0.440 nan 8.370 nan 0.000 0.457 113 E N 0.807 120.991 120.200 -0.026 0.000 2.171 113 E HA -0.193 4.157 4.350 0.000 0.000 0.197 113 E C 1.566 178.153 176.600 -0.022 0.000 0.997 113 E CA 1.550 57.937 56.400 -0.022 0.000 0.810 113 E CB -0.113 29.576 29.700 -0.020 0.000 0.738 113 E HN 0.182 nan 8.360 nan 0.000 0.467 114 A N 0.310 123.115 122.820 -0.025 0.000 2.238 114 A HA 0.376 4.696 4.320 0.000 0.000 0.210 114 A C 1.841 179.410 177.584 -0.026 0.000 1.179 114 A CA 0.594 52.617 52.037 -0.024 0.000 0.827 114 A CB -0.292 18.693 19.000 -0.025 0.000 0.856 114 A HN 0.619 nan 8.150 nan 0.000 0.488 115 G N -1.010 107.773 108.800 -0.028 0.000 2.160 115 G HA2 -0.175 3.785 3.960 0.000 0.000 0.251 115 G HA3 -0.175 3.785 3.960 0.000 0.000 0.251 115 G C 0.091 174.971 174.900 -0.033 0.000 1.008 115 G CA 0.312 45.395 45.100 -0.029 0.000 0.724 115 G HN 0.770 nan 8.290 nan 0.000 0.514 116 V N -0.444 119.448 119.914 -0.037 0.000 2.713 116 V HA 0.759 4.879 4.120 0.000 0.000 0.307 116 V C 0.637 176.701 176.094 -0.049 0.000 1.052 116 V CA -0.918 61.358 62.300 -0.041 0.000 0.967 116 V CB 1.842 33.641 31.823 -0.039 0.000 1.019 116 V HN 0.421 nan 8.190 nan 0.000 0.459 117 R N 3.095 123.564 120.500 -0.052 0.000 2.338 117 R HA 0.677 5.017 4.340 0.000 0.000 0.317 117 R C -0.843 175.417 176.300 -0.066 0.000 0.968 117 R CA -0.192 55.870 56.100 -0.063 0.000 0.849 117 R CB 1.203 31.465 30.300 -0.063 0.000 1.128 117 R HN 0.783 nan 8.270 nan 0.000 0.448 118 M N 5.136 124.691 119.600 -0.074 0.000 2.464 118 M HA 0.487 4.967 4.480 0.000 0.000 0.308 118 M C -1.434 174.811 176.300 -0.091 0.000 1.127 118 M CA -0.995 54.259 55.300 -0.077 0.000 0.913 118 M CB 1.626 34.182 32.600 -0.073 0.000 1.689 118 M HN 0.469 nan 8.290 nan 0.000 0.445 119 I N 3.572 124.085 120.570 -0.095 0.000 2.355 119 I HA 0.780 4.950 4.170 0.000 0.000 0.288 119 I C 0.475 176.529 176.117 -0.105 0.000 0.999 119 I CA -0.094 61.142 61.300 -0.106 0.000 1.163 119 I CB 0.180 38.120 38.000 -0.100 0.000 1.316 119 I HN 0.918 nan 8.210 nan 0.000 0.454 120 G N 8.619 117.352 108.800 -0.111 0.000 2.315 120 G HA2 0.094 4.054 3.960 0.000 0.000 0.296 120 G HA3 0.094 4.054 3.960 0.000 0.000 0.296 120 G C -3.438 171.406 174.900 -0.094 0.000 1.289 120 G CA -0.659 44.380 45.100 -0.102 0.000 0.996 120 G HN 0.354 nan 8.290 nan 0.000 0.487 121 P HA 0.448 nan 4.420 nan 0.000 0.328 121 P C 0.001 177.258 177.300 -0.072 0.000 1.288 121 P CA 0.042 63.094 63.100 -0.079 0.000 0.786 121 P CB 0.607 32.267 31.700 -0.067 0.000 1.388 122 N N -1.812 116.849 118.700 -0.064 0.000 2.727 122 N HA -0.153 4.587 4.740 0.000 0.000 0.251 122 N C -1.173 174.305 175.510 -0.053 0.000 1.040 122 N CA 0.616 53.637 53.050 -0.050 0.000 0.712 122 N CB -1.920 36.542 38.487 -0.042 0.000 0.912 122 N HN 0.729 nan 8.380 nan 0.000 0.545 123 C N -2.508 116.756 119.300 -0.060 0.000 2.994 123 C HA 0.759 5.219 4.460 0.000 0.000 0.305 123 C C -1.155 173.811 174.990 -0.041 0.000 1.251 123 C CA -1.137 57.851 59.018 -0.051 0.000 1.478 123 C CB 1.587 29.289 27.740 -0.064 0.000 1.922 123 C HN 0.167 nan 8.230 nan 0.000 0.472 124 P HA 0.154 nan 4.420 nan 0.000 0.218 124 P C 1.053 178.357 177.300 0.007 0.000 1.148 124 P CA 2.817 65.940 63.100 0.038 0.000 0.822 124 P CB -0.034 31.745 31.700 0.132 0.000 0.784 125 G N -1.185 107.607 108.800 -0.014 0.000 2.464 125 G HA2 -0.044 3.916 3.960 0.000 0.000 0.216 125 G HA3 -0.044 3.916 3.960 0.000 0.000 0.216 125 G C -0.901 173.984 174.900 -0.024 0.000 1.186 125 G CA -0.190 44.888 45.100 -0.036 0.000 1.010 125 G HN 0.525 nan 8.290 nan 0.000 0.585 126 V N -0.216 119.674 119.914 -0.040 0.000 2.876 126 V HA 0.910 5.030 4.120 0.000 0.000 0.312 126 V C -0.566 175.477 176.094 -0.086 0.000 1.085 126 V CA -0.254 62.018 62.300 -0.048 0.000 0.945 126 V CB 1.721 33.517 31.823 -0.044 0.000 1.017 126 V HN 1.713 nan 8.190 nan 0.000 0.428 127 I N 3.656 124.155 120.570 -0.119 0.000 2.644 127 I HA 0.509 4.679 4.170 0.000 0.000 0.291 127 I C -0.663 175.371 176.117 -0.138 0.000 1.180 127 I CA -0.082 61.102 61.300 -0.193 0.000 1.040 127 I CB 2.384 40.148 38.000 -0.395 0.000 1.255 127 I HN 0.771 nan 8.210 nan 0.000 0.422 128 T N 8.695 123.211 114.554 -0.064 0.000 3.145 128 T HA 0.390 4.741 4.350 0.000 0.000 0.362 128 T C -2.554 172.169 174.700 0.039 0.000 1.340 128 T CA -1.368 60.735 62.100 0.006 0.000 1.069 128 T CB 0.327 69.219 68.868 0.040 0.000 1.129 128 T HN 0.290 nan 8.240 nan 0.000 0.585 129 P HA 0.137 nan 4.420 nan 0.000 0.256 129 P C 0.997 178.394 177.300 0.161 0.000 1.173 129 P CA 1.000 64.157 63.100 0.095 0.000 0.768 129 P CB 0.116 31.866 31.700 0.083 0.000 0.758 130 G N 3.062 112.012 108.800 0.250 0.000 2.278 130 G HA2 -0.208 3.752 3.960 0.000 0.000 0.210 130 G HA3 -0.208 3.752 3.960 0.000 0.000 0.210 130 G C 0.752 175.692 174.900 0.067 0.000 1.000 130 G CA 0.006 45.162 45.100 0.092 0.000 0.635 130 G HN 0.513 nan 8.290 nan 0.000 0.495 131 E N -1.667 118.630 120.200 0.162 0.000 2.475 131 E HA 0.340 4.690 4.350 0.000 0.000 0.205 131 E C -0.061 176.660 176.600 0.201 0.000 0.822 131 E CA 0.595 57.070 56.400 0.124 0.000 1.240 131 E CB 1.426 31.179 29.700 0.087 0.000 1.222 131 E HN 0.303 nan 8.360 nan 0.000 0.581 132 C N 1.398 120.844 119.300 0.243 0.000 2.782 132 C HA 0.455 4.915 4.460 0.000 0.000 0.328 132 C C -1.357 173.642 174.990 0.015 0.000 1.145 132 C CA -0.650 58.468 59.018 0.167 0.000 1.358 132 C CB 1.046 28.835 27.740 0.081 0.000 1.841 132 C HN 0.106 nan 8.230 nan 0.000 0.477 133 K N 4.676 125.053 120.400 -0.039 0.000 2.324 133 K HA 0.833 5.154 4.320 0.000 0.000 0.253 133 K C -1.116 175.442 176.600 -0.069 0.000 0.932 133 K CA -0.482 55.676 56.287 -0.214 0.000 0.799 133 K CB 1.006 33.221 32.500 -0.476 0.000 1.154 133 K HN 0.727 nan 8.250 nan 0.000 0.425 134 I N 1.148 121.676 120.570 -0.070 0.000 2.588 134 I HA 0.563 4.733 4.170 0.000 0.000 0.278 134 I C -0.285 175.825 176.117 -0.012 0.000 1.144 134 I CA -0.778 60.516 61.300 -0.010 0.000 1.074 134 I CB 1.254 39.254 38.000 -0.000 0.000 1.235 134 I HN 0.790 nan 8.210 nan 0.000 0.472 135 G N 5.377 114.193 108.800 0.026 0.000 2.347 135 G HA2 0.040 4.000 3.960 0.000 0.000 0.477 135 G HA3 0.040 4.000 3.960 0.000 0.000 0.477 135 G C 0.028 174.928 174.900 -0.000 0.000 1.349 135 G CA -0.381 44.716 45.100 -0.004 0.000 1.000 135 G HN 0.792 nan 8.290 nan 0.000 0.605 136 I N -1.120 119.427 120.570 -0.038 0.000 3.334 136 I HA 0.122 4.292 4.170 0.000 0.000 0.282 136 I C 0.683 176.935 176.117 0.226 0.000 1.313 136 I CA 0.616 61.976 61.300 0.100 0.000 1.396 136 I CB -1.261 36.782 38.000 0.072 0.000 1.054 136 I HN 0.430 nan 8.210 nan 0.000 0.495 137 Q N 3.239 123.126 119.800 0.144 0.000 2.658 137 Q HA -0.012 4.328 4.340 0.000 0.000 0.367 137 Q C -2.202 173.794 176.000 -0.007 0.000 1.107 137 Q CA -0.109 55.725 55.803 0.052 0.000 1.128 137 Q CB -0.122 28.602 28.738 -0.024 0.000 1.099 137 Q HN 0.346 nan 8.270 nan 0.000 0.418 138 P HA 0.132 nan 4.420 nan 0.000 0.300 138 P C 0.566 177.742 177.300 -0.207 0.000 1.356 138 P CA -0.158 62.870 63.100 -0.120 0.000 0.823 138 P CB 1.231 32.826 31.700 -0.174 0.000 0.934 139 G N 4.224 113.038 108.800 0.023 0.000 2.875 139 G HA2 -0.317 3.643 3.960 0.000 0.000 0.220 139 G HA3 -0.317 3.643 3.960 0.000 0.000 0.220 139 G C 1.197 176.157 174.900 0.100 0.000 1.293 139 G CA 0.984 46.187 45.100 0.171 0.000 0.789 139 G HN 0.730 nan 8.290 nan 0.000 0.677 140 H N 0.921 120.072 119.070 0.134 0.000 2.561 140 H HA 0.036 4.592 4.556 0.000 0.000 0.289 140 H C 2.031 177.354 175.328 -0.009 0.000 1.054 140 H CA 1.123 57.219 56.048 0.080 0.000 1.210 140 H CB -0.529 29.260 29.762 0.044 0.000 1.353 140 H HN 0.485 nan 8.280 nan 0.000 0.601 141 I N 0.629 120.799 120.570 -0.666 0.000 3.603 141 I HA 0.002 4.172 4.170 0.000 0.000 0.297 141 I C 0.687 176.560 176.117 -0.407 0.000 1.269 141 I CA -0.007 60.966 61.300 -0.545 0.000 1.361 141 I CB -0.077 37.467 38.000 -0.760 0.000 1.063 141 I HN 0.162 nan 8.210 nan 0.000 0.448 142 H N 2.028 121.057 119.070 -0.069 0.000 2.483 142 H HA 0.522 5.079 4.556 0.000 0.000 0.338 142 H C -0.438 174.915 175.328 0.042 0.000 1.152 142 H CA -0.669 55.376 56.048 -0.004 0.000 1.264 142 H CB 1.552 31.316 29.762 0.003 0.000 1.510 142 H HN -0.028 nan 8.280 nan 0.000 0.530 143 K N 2.428 122.936 120.400 0.180 0.000 2.463 143 K HA 0.268 4.588 4.320 0.000 0.000 0.255 143 K C -2.763 173.907 176.600 0.117 0.000 0.942 143 K CA -2.106 54.255 56.287 0.123 0.000 0.814 143 K CB 1.998 34.547 32.500 0.082 0.000 1.122 143 K HN 0.301 nan 8.250 nan 0.000 0.425 144 P HA -0.037 nan 4.420 nan 0.000 0.258 144 P C -0.337 177.006 177.300 0.072 0.000 1.172 144 P CA 0.362 63.510 63.100 0.080 0.000 0.762 144 P CB 0.726 32.464 31.700 0.063 0.000 0.764 145 G N 2.750 111.592 108.800 0.071 0.000 2.634 145 G HA2 0.393 4.353 3.960 0.000 0.000 0.309 145 G HA3 0.393 4.353 3.960 0.000 0.000 0.309 145 G C -0.531 174.400 174.900 0.052 0.000 1.299 145 G CA -0.813 44.332 45.100 0.076 0.000 0.798 145 G HN 0.373 nan 8.290 nan 0.000 0.490 146 K N -0.371 120.067 120.400 0.062 0.000 2.493 146 K HA 0.446 4.766 4.320 0.000 0.000 0.207 146 K C -0.281 176.288 176.600 -0.051 0.000 1.033 146 K CA -0.133 56.161 56.287 0.011 0.000 1.161 146 K CB 0.775 33.293 32.500 0.029 0.000 0.873 146 K HN 0.145 nan 8.250 nan 0.000 0.491 147 V N 0.985 120.873 119.914 -0.042 0.000 2.483 147 V HA 0.540 4.660 4.120 0.000 0.000 0.295 147 V C 0.401 176.367 176.094 -0.213 0.000 1.035 147 V CA -0.919 61.306 62.300 -0.124 0.000 0.896 147 V CB 1.633 33.406 31.823 -0.083 0.000 0.986 147 V HN 0.372 nan 8.190 nan 0.000 0.447 148 G N 4.135 112.674 108.800 -0.435 0.000 2.416 148 G HA2 0.819 4.779 3.960 0.000 0.000 0.329 148 G HA3 0.819 4.779 3.960 0.000 0.000 0.329 148 G C -1.000 173.709 174.900 -0.317 0.000 1.173 148 G CA -0.546 44.040 45.100 -0.856 0.000 0.929 148 G HN 0.639 nan 8.290 nan 0.000 0.475 149 I N 0.669 121.329 120.570 0.149 0.000 2.752 149 I HA 0.517 4.687 4.170 0.000 0.000 0.295 149 I C -0.551 175.812 176.117 0.409 0.000 1.219 149 I CA -1.324 60.153 61.300 0.294 0.000 1.030 149 I CB 2.064 40.174 38.000 0.183 0.000 1.259 149 I HN 0.417 nan 8.210 nan 0.000 0.423 150 V N 0.902 121.026 119.914 0.349 0.000 2.823 150 V HA 0.888 5.008 4.120 0.000 0.000 0.312 150 V C -0.439 175.840 176.094 0.308 0.000 1.072 150 V CA -0.519 61.952 62.300 0.285 0.000 0.937 150 V CB 1.746 33.798 31.823 0.382 0.000 1.013 150 V HN 0.864 nan 8.190 nan 0.000 0.430 151 S N 1.635 117.458 115.700 0.205 0.000 2.533 151 S HA 0.548 5.018 4.470 0.000 0.000 0.271 151 S C 0.282 174.919 174.600 0.060 0.000 1.143 151 S CA -0.696 57.623 58.200 0.197 0.000 0.891 151 S CB 2.409 65.698 63.200 0.148 0.000 1.105 151 S HN 0.854 nan 8.310 nan 0.000 0.468 152 R N 1.061 121.616 120.500 0.092 0.000 2.127 152 R HA 0.129 4.469 4.340 0.000 0.000 0.217 152 R C 0.658 176.952 176.300 -0.011 0.000 1.074 152 R CA 0.684 56.772 56.100 -0.019 0.000 0.991 152 R CB 0.055 30.367 30.300 0.020 0.000 0.895 152 R HN 0.522 nan 8.270 nan 0.000 0.450 153 S N -0.929 114.784 115.700 0.021 0.000 2.525 153 S HA 0.369 4.839 4.470 0.000 0.000 0.290 153 S C 0.972 175.555 174.600 -0.027 0.000 1.152 153 S CA -0.644 57.551 58.200 -0.008 0.000 1.072 153 S CB 1.852 65.055 63.200 0.005 0.000 1.027 153 S HN 0.257 nan 8.310 nan 0.000 0.500 154 G N 2.604 111.351 108.800 -0.087 0.000 2.616 154 G HA2 -0.119 3.841 3.960 0.000 0.000 0.215 154 G HA3 -0.119 3.841 3.960 0.000 0.000 0.215 154 G C 1.435 176.058 174.900 -0.461 0.000 1.284 154 G CA 1.321 46.314 45.100 -0.179 0.000 0.823 154 G HN 0.929 nan 8.290 nan 0.000 0.569 155 T N 1.181 115.397 114.554 -0.563 0.000 2.564 155 T HA -0.284 4.066 4.350 0.000 0.000 0.264 155 T C 2.357 176.861 174.700 -0.326 0.000 1.100 155 T CA 1.603 63.305 62.100 -0.663 0.000 1.171 155 T CB -0.878 67.801 68.868 -0.316 0.000 0.863 155 T HN 0.111 nan 8.240 nan 0.000 0.430 156 L N 1.175 122.324 121.223 -0.123 0.000 2.077 156 L HA -0.309 4.031 4.340 0.000 0.000 0.231 156 L C 3.058 179.959 176.870 0.052 0.000 1.100 156 L CA 2.479 57.317 54.840 -0.003 0.000 0.819 156 L CB -1.647 40.448 42.059 0.060 0.000 0.913 156 L HN 0.475 nan 8.230 nan 0.000 0.446 157 T N -1.237 113.367 114.554 0.083 0.000 2.594 157 T HA -0.305 4.045 4.350 0.000 0.000 0.266 157 T C 1.613 176.506 174.700 0.321 0.000 1.070 157 T CA 2.164 64.389 62.100 0.209 0.000 1.166 157 T CB -0.706 68.320 68.868 0.263 0.000 0.862 157 T HN 0.221 nan 8.240 nan 0.000 0.436 158 Y N 2.140 122.464 120.300 0.040 0.000 2.173 158 Y HA -0.169 4.381 4.550 0.000 0.000 0.282 158 Y C 2.547 178.439 175.900 -0.014 0.000 1.192 158 Y CA 0.404 58.505 58.100 0.002 0.000 1.176 158 Y CB -1.066 37.395 38.460 0.001 0.000 0.969 158 Y HN 0.317 nan 8.280 nan 0.000 0.519 159 E N -0.046 120.250 120.200 0.160 0.000 2.001 159 E HA -0.225 4.125 4.350 0.000 0.000 0.195 159 E C 2.488 179.111 176.600 0.039 0.000 1.002 159 E CA 1.097 57.535 56.400 0.064 0.000 0.819 159 E CB -0.839 28.864 29.700 0.006 0.000 0.769 159 E HN 0.320 nan 8.360 nan 0.000 0.454 160 A N 1.613 124.453 122.820 0.034 0.000 1.883 160 A HA -0.320 4.000 4.320 0.000 0.000 0.226 160 A C 2.594 180.201 177.584 0.037 0.000 1.512 160 A CA 3.011 55.061 52.037 0.021 0.000 0.738 160 A CB -1.407 17.631 19.000 0.063 0.000 0.848 160 A HN 0.146 nan 8.150 nan 0.000 0.477 161 V N 0.221 120.180 119.914 0.075 0.000 2.232 161 V HA -0.449 3.671 4.120 0.000 0.000 0.254 161 V C 2.513 178.618 176.094 0.019 0.000 1.058 161 V CA 3.078 65.413 62.300 0.059 0.000 1.048 161 V CB -0.927 30.893 31.823 -0.006 0.000 0.668 161 V HN 0.754 nan 8.190 nan 0.000 0.462 162 K N -0.795 119.597 120.400 -0.014 0.000 2.056 162 K HA -0.367 3.953 4.320 0.000 0.000 0.225 162 K C 2.121 178.747 176.600 0.043 0.000 1.053 162 K CA 2.761 59.047 56.287 -0.001 0.000 0.966 162 K CB -0.372 32.136 32.500 0.012 0.000 0.735 162 K HN 0.717 nan 8.250 nan 0.000 0.455 163 Q N -0.538 119.278 119.800 0.026 0.000 1.708 163 Q HA -0.220 4.120 4.340 0.000 0.000 0.378 163 Q C 2.079 178.151 176.000 0.120 0.000 1.010 163 Q CA 2.613 58.423 55.803 0.012 0.000 0.892 163 Q CB -1.154 27.480 28.738 -0.174 0.000 0.954 163 Q HN 0.628 nan 8.270 nan 0.000 0.405 164 T N -1.019 113.615 114.554 0.134 0.000 2.777 164 T HA -0.349 4.001 4.350 0.000 0.000 0.259 164 T C 1.850 176.721 174.700 0.285 0.000 1.034 164 T CA 2.286 64.591 62.100 0.342 0.000 1.161 164 T CB -1.374 67.621 68.868 0.211 0.000 0.843 164 T HN 0.352 nan 8.240 nan 0.000 0.477 165 T N 2.142 116.792 114.554 0.159 0.000 2.612 165 T HA -0.092 4.258 4.350 0.000 0.000 0.259 165 T C 1.763 176.524 174.700 0.102 0.000 1.065 165 T CA 1.522 63.687 62.100 0.108 0.000 1.167 165 T CB -0.699 68.200 68.868 0.052 0.000 0.863 165 T HN 0.598 nan 8.240 nan 0.000 0.407 166 D N 0.483 120.959 120.400 0.126 0.000 2.221 166 D HA -0.116 4.524 4.640 0.000 0.000 0.204 166 D C 1.366 177.772 176.300 0.175 0.000 0.982 166 D CA 1.024 55.105 54.000 0.135 0.000 0.857 166 D CB -0.374 40.519 40.800 0.154 0.000 0.934 166 D HN 0.411 nan 8.370 nan 0.000 0.475 167 Y N 0.456 120.742 120.300 -0.023 0.000 2.553 167 Y HA 0.193 4.743 4.550 0.000 0.000 0.303 167 Y C 2.107 177.591 175.900 -0.693 0.000 1.194 167 Y CA 0.271 58.256 58.100 -0.192 0.000 1.305 167 Y CB -0.041 38.529 38.460 0.184 0.000 1.045 167 Y HN 0.155 nan 8.280 nan 0.000 0.514 168 G N -1.040 107.584 108.800 -0.292 0.000 2.383 168 G HA2 -0.393 3.567 3.960 0.000 0.000 0.229 168 G HA3 -0.393 3.567 3.960 0.000 0.000 0.229 168 G C 1.178 175.907 174.900 -0.285 0.000 1.089 168 G CA 0.393 45.273 45.100 -0.366 0.000 0.640 168 G HN 0.301 nan 8.290 nan 0.000 0.510 169 F N 1.736 121.737 119.950 0.086 0.000 2.045 169 F HA 0.240 4.767 4.527 0.000 0.000 0.297 169 F C 2.303 178.127 175.800 0.041 0.000 1.114 169 F CA 2.496 60.530 58.000 0.058 0.000 1.207 169 F CB -1.227 37.806 39.000 0.056 0.000 0.964 169 F HN 1.645 nan 8.300 nan 0.000 0.486 170 G N -0.414 108.525 108.800 0.231 0.000 2.758 170 G HA2 0.011 3.971 3.960 0.000 0.000 0.686 170 G HA3 0.011 3.971 3.960 0.000 0.000 0.686 170 G C -1.188 173.792 174.900 0.132 0.000 1.389 170 G CA -0.763 44.426 45.100 0.148 0.000 0.845 170 G HN 0.462 nan 8.290 nan 0.000 0.572 171 Q N -0.407 119.456 119.800 0.106 0.000 2.413 171 Q HA 0.727 5.067 4.340 0.000 0.000 0.276 171 Q C 1.117 177.143 176.000 0.043 0.000 1.099 171 Q CA -0.307 55.536 55.803 0.066 0.000 0.814 171 Q CB 2.063 30.857 28.738 0.093 0.000 1.379 171 Q HN 0.796 nan 8.270 nan 0.000 0.436 172 S N -0.133 115.567 115.700 0.001 0.000 2.311 172 S HA 0.113 4.583 4.470 0.000 0.000 0.209 172 S C 0.430 175.068 174.600 0.063 0.000 1.029 172 S CA 0.550 58.761 58.200 0.018 0.000 0.968 172 S CB 0.008 63.189 63.200 -0.032 0.000 0.946 172 S HN 0.591 nan 8.310 nan 0.000 0.450 173 T N 0.351 114.973 114.554 0.114 0.000 2.896 173 T HA 0.582 4.932 4.350 0.000 0.000 0.297 173 T C -1.317 173.503 174.700 0.200 0.000 1.108 173 T CA -0.571 61.626 62.100 0.162 0.000 1.004 173 T CB 1.726 70.728 68.868 0.223 0.000 1.159 173 T HN 0.386 nan 8.240 nan 0.000 0.499 174 C N 2.619 121.983 119.300 0.107 0.000 2.319 174 C HA 0.738 5.198 4.460 0.000 0.000 0.323 174 C C -0.266 174.783 174.990 0.098 0.000 1.277 174 C CA -0.641 58.445 59.018 0.114 0.000 1.517 174 C CB 0.067 27.828 27.740 0.035 0.000 2.206 174 C HN 0.685 nan 8.230 nan 0.000 0.486 175 V N 3.222 123.220 119.914 0.140 0.000 2.407 175 V HA 0.686 4.806 4.120 0.000 0.000 0.291 175 V C 0.557 176.675 176.094 0.040 0.000 1.018 175 V CA -0.172 62.159 62.300 0.052 0.000 0.842 175 V CB 1.595 33.400 31.823 -0.031 0.000 0.996 175 V HN 1.026 nan 8.190 nan 0.000 0.426 176 G N 4.052 112.858 108.800 0.010 0.000 2.547 176 G HA2 0.468 4.428 3.960 0.000 0.000 0.327 176 G HA3 0.468 4.428 3.960 0.000 0.000 0.327 176 G C 0.846 175.705 174.900 -0.069 0.000 1.118 176 G CA -0.456 44.641 45.100 -0.004 0.000 1.022 176 G HN 0.904 nan 8.290 nan 0.000 0.464 177 I N 1.231 121.726 120.570 -0.125 0.000 2.614 177 I HA 0.287 4.457 4.170 0.000 0.000 0.258 177 I C 0.986 177.011 176.117 -0.154 0.000 1.189 177 I CA 0.735 61.922 61.300 -0.188 0.000 1.462 177 I CB -0.429 37.368 38.000 -0.338 0.000 1.092 177 I HN 0.649 nan 8.210 nan 0.000 0.442 178 G N 0.264 108.993 108.800 -0.117 0.000 2.570 178 G HA2 0.008 3.968 3.960 0.000 0.000 0.686 178 G HA3 0.008 3.968 3.960 0.000 0.000 0.686 178 G C 0.115 174.957 174.900 -0.096 0.000 1.257 178 G CA -0.523 44.521 45.100 -0.094 0.000 0.846 178 G HN 0.495 nan 8.290 nan 0.000 0.627 179 G N -0.382 108.376 108.800 -0.071 0.000 3.393 179 G HA2 0.444 4.404 3.960 0.000 0.000 0.255 179 G HA3 0.444 4.404 3.960 0.000 0.000 0.255 179 G C 0.097 174.964 174.900 -0.056 0.000 1.097 179 G CA 0.595 45.659 45.100 -0.060 0.000 0.780 179 G HN 0.671 nan 8.290 nan 0.000 0.540 180 D N 0.927 121.290 120.400 -0.062 0.000 2.357 180 D HA 0.210 4.850 4.640 0.000 0.000 0.242 180 D C -0.998 175.267 176.300 -0.058 0.000 1.153 180 D CA -1.838 52.129 54.000 -0.055 0.000 0.918 180 D CB 1.788 42.555 40.800 -0.055 0.000 1.181 180 D HN -0.046 nan 8.370 nan 0.000 0.435 181 P HA -0.011 nan 4.420 nan 0.000 0.220 181 P C 0.117 177.385 177.300 -0.053 0.000 1.148 181 P CA 1.057 64.130 63.100 -0.045 0.000 0.803 181 P CB 0.530 32.208 31.700 -0.036 0.000 0.782 182 I N 0.053 120.589 120.570 -0.057 0.000 2.493 182 I HA 0.313 4.483 4.170 0.000 0.000 0.279 182 I C -2.779 173.294 176.117 -0.073 0.000 1.045 182 I CA -2.132 59.131 61.300 -0.062 0.000 1.106 182 I CB 2.372 40.342 38.000 -0.051 0.000 1.216 182 I HN -0.246 nan 8.210 nan 0.000 0.459 183 P HA 0.336 nan 4.420 nan 0.000 0.283 183 P C 0.874 178.112 177.300 -0.103 0.000 1.271 183 P CA -0.266 62.770 63.100 -0.108 0.000 0.841 183 P CB 1.486 33.098 31.700 -0.147 0.000 1.122 184 G N -0.407 108.329 108.800 -0.106 0.000 2.430 184 G HA2 0.017 3.977 3.960 0.000 0.000 0.216 184 G HA3 0.017 3.977 3.960 0.000 0.000 0.216 184 G C 0.159 174.992 174.900 -0.112 0.000 1.146 184 G CA 0.506 45.547 45.100 -0.098 0.000 0.793 184 G HN 0.477 nan 8.290 nan 0.000 0.537 185 S N -0.809 114.807 115.700 -0.140 0.000 2.541 185 S HA 0.514 4.985 4.470 0.000 0.000 0.280 185 S C -0.594 173.876 174.600 -0.216 0.000 1.112 185 S CA -0.841 57.261 58.200 -0.163 0.000 0.925 185 S CB 2.073 65.175 63.200 -0.163 0.000 1.067 185 S HN 0.671 nan 8.310 nan 0.000 0.479 186 N N -0.101 118.465 118.700 -0.224 0.000 2.890 186 N HA 0.585 5.325 4.740 0.000 0.000 0.317 186 N C 0.310 175.641 175.510 -0.298 0.000 1.355 186 N CA -0.864 52.005 53.050 -0.301 0.000 0.803 186 N CB 0.006 38.381 38.487 -0.187 0.000 1.465 186 N HN 0.268 nan 8.380 nan 0.000 0.591 187 F N 0.244 120.124 119.950 -0.116 0.000 2.041 187 F HA -0.226 4.301 4.527 0.000 0.000 0.296 187 F C 2.135 177.825 175.800 -0.183 0.000 1.147 187 F CA 1.626 59.555 58.000 -0.118 0.000 1.214 187 F CB -0.987 37.963 39.000 -0.083 0.000 0.947 187 F HN 0.424 nan 8.300 nan 0.000 0.511 188 I N -0.026 120.521 120.570 -0.037 0.000 2.109 188 I HA -0.458 3.712 4.170 0.000 0.000 0.233 188 I C 2.234 178.157 176.117 -0.323 0.000 1.005 188 I CA 1.978 63.076 61.300 -0.336 0.000 1.294 188 I CB -0.725 37.012 38.000 -0.438 0.000 1.005 188 I HN 0.185 nan 8.210 nan 0.000 0.392 189 D N 0.263 120.513 120.400 -0.251 0.000 2.565 189 D HA -0.249 4.391 4.640 0.000 0.000 0.189 189 D C 1.883 178.060 176.300 -0.205 0.000 1.052 189 D CA 1.865 55.741 54.000 -0.206 0.000 0.889 189 D CB -0.236 40.455 40.800 -0.180 0.000 0.911 189 D HN 0.304 nan 8.370 nan 0.000 0.464 190 I N -0.208 120.228 120.570 -0.223 0.000 2.368 190 I HA -0.074 4.096 4.170 0.000 0.000 0.238 190 I C 2.738 178.685 176.117 -0.283 0.000 1.076 190 I CA 0.351 61.468 61.300 -0.305 0.000 1.397 190 I CB -1.309 36.495 38.000 -0.327 0.000 1.141 190 I HN 0.039 nan 8.210 nan 0.000 0.430 191 L N 0.934 122.076 121.223 -0.136 0.000 2.040 191 L HA -0.344 3.996 4.340 0.000 0.000 0.228 191 L C 2.604 179.520 176.870 0.077 0.000 1.092 191 L CA 2.307 57.172 54.840 0.042 0.000 0.805 191 L CB -0.822 41.283 42.059 0.078 0.000 0.905 191 L HN 0.361 nan 8.230 nan 0.000 0.443 192 E N -0.094 120.098 120.200 -0.014 0.000 2.164 192 E HA -0.312 4.038 4.350 0.000 0.000 0.206 192 E C 2.189 178.836 176.600 0.078 0.000 1.032 192 E CA 2.381 58.830 56.400 0.082 0.000 0.832 192 E CB -0.079 29.608 29.700 -0.021 0.000 0.742 192 E HN 0.507 nan 8.360 nan 0.000 0.460 193 M N -0.692 118.894 119.600 -0.023 0.000 2.077 193 M HA -0.091 4.389 4.480 0.000 0.000 0.261 193 M C 2.111 178.500 176.300 0.148 0.000 1.070 193 M CA 1.193 56.489 55.300 -0.006 0.000 1.125 193 M CB -0.878 31.647 32.600 -0.125 0.000 1.339 193 M HN 0.015 nan 8.290 nan 0.000 0.409 194 F N 1.751 121.729 119.950 0.046 0.000 2.045 194 F HA -0.268 4.259 4.527 0.000 0.000 0.297 194 F C 2.663 178.499 175.800 0.059 0.000 1.114 194 F CA 2.272 60.302 58.000 0.050 0.000 1.207 194 F CB -1.515 37.519 39.000 0.055 0.000 0.964 194 F HN 0.255 nan 8.300 nan 0.000 0.486 195 E N 0.701 121.085 120.200 0.307 0.000 2.136 195 E HA -0.264 4.086 4.350 0.000 0.000 0.202 195 E C 1.456 178.147 176.600 0.153 0.000 1.019 195 E CA 2.075 58.596 56.400 0.202 0.000 0.819 195 E CB -0.337 29.489 29.700 0.210 0.000 0.739 195 E HN 0.462 nan 8.360 nan 0.000 0.458 196 K N 0.063 120.554 120.400 0.152 0.000 2.410 196 K HA 0.110 4.430 4.320 0.000 0.000 0.200 196 K C -0.274 176.390 176.600 0.107 0.000 1.023 196 K CA 0.312 56.666 56.287 0.111 0.000 1.149 196 K CB 0.244 32.798 32.500 0.091 0.000 0.859 196 K HN 0.019 nan 8.250 nan 0.000 0.514 197 D N 1.748 122.232 120.400 0.139 0.000 2.373 197 D HA 0.116 4.756 4.640 0.000 0.000 0.227 197 D C -1.590 174.758 176.300 0.080 0.000 1.091 197 D CA -2.726 51.347 54.000 0.123 0.000 0.840 197 D CB 1.465 42.374 40.800 0.182 0.000 1.060 197 D HN -0.182 nan 8.370 nan 0.000 0.502 198 P HA -0.258 nan 4.420 nan 0.000 0.218 198 P C 1.077 178.398 177.300 0.035 0.000 1.152 198 P CA 1.346 64.472 63.100 0.043 0.000 0.857 198 P CB 0.185 31.908 31.700 0.040 0.000 0.787 199 Q N -0.519 119.304 119.800 0.038 0.000 2.389 199 Q HA -0.005 4.335 4.340 0.000 0.000 0.204 199 Q C -0.097 175.901 176.000 -0.003 0.000 0.944 199 Q CA 0.655 56.473 55.803 0.025 0.000 0.908 199 Q CB -0.276 28.483 28.738 0.034 0.000 1.002 199 Q HN 0.063 nan 8.270 nan 0.000 0.493 200 T N 1.249 115.791 114.554 -0.020 0.000 2.739 200 T HA 0.104 4.454 4.350 0.000 0.000 0.298 200 T C -0.035 174.617 174.700 -0.080 0.000 0.929 200 T CA -0.272 61.761 62.100 -0.111 0.000 1.014 200 T CB 1.354 70.074 68.868 -0.246 0.000 0.914 200 T HN 0.282 nan 8.240 nan 0.000 0.509 201 E N 1.891 122.045 120.200 -0.077 0.000 2.318 201 E HA 0.357 4.707 4.350 0.000 0.000 0.193 201 E C 0.613 177.173 176.600 -0.066 0.000 0.998 201 E CA 0.039 56.411 56.400 -0.046 0.000 0.859 201 E CB 0.368 30.059 29.700 -0.014 0.000 0.812 201 E HN 0.803 nan 8.360 nan 0.000 0.492 202 A N -0.303 122.447 122.820 -0.116 0.000 2.586 202 A HA 0.597 4.917 4.320 0.000 0.000 0.291 202 A C -1.669 175.806 177.584 -0.181 0.000 1.062 202 A CA -0.769 51.195 52.037 -0.122 0.000 0.666 202 A CB 0.856 19.784 19.000 -0.120 0.000 1.281 202 A HN 0.075 nan 8.150 nan 0.000 0.421 203 I N -0.215 120.278 120.570 -0.128 0.000 2.828 203 I HA 0.582 4.752 4.170 0.000 0.000 0.302 203 I C -0.743 175.344 176.117 -0.050 0.000 1.101 203 I CA -0.979 60.248 61.300 -0.122 0.000 1.031 203 I CB 2.318 40.305 38.000 -0.022 0.000 1.231 203 I HN 0.336 nan 8.210 nan 0.000 0.427 204 V N 5.296 125.199 119.914 -0.018 0.000 2.384 204 V HA 0.438 4.558 4.120 0.000 0.000 0.287 204 V C -0.203 175.946 176.094 0.091 0.000 1.020 204 V CA -0.461 61.853 62.300 0.024 0.000 0.850 204 V CB 1.508 33.343 31.823 0.021 0.000 0.987 204 V HN 0.649 nan 8.190 nan 0.000 0.436 205 M N 6.674 126.309 119.600 0.058 0.000 2.205 205 M HA 0.619 5.099 4.480 0.000 0.000 0.344 205 M C -1.358 174.956 176.300 0.022 0.000 1.085 205 M CA -0.303 55.016 55.300 0.033 0.000 1.001 205 M CB 0.996 33.524 32.600 -0.121 0.000 1.626 205 M HN 0.505 nan 8.290 nan 0.000 0.442 206 I N 3.685 124.324 120.570 0.116 0.000 2.545 206 I HA 0.802 4.972 4.170 0.000 0.000 0.292 206 I C 0.074 176.303 176.117 0.186 0.000 1.040 206 I CA -0.723 60.656 61.300 0.131 0.000 1.068 206 I CB 2.208 40.323 38.000 0.192 0.000 1.251 206 I HN 0.823 nan 8.210 nan 0.000 0.424 207 G N 4.362 113.180 108.800 0.031 0.000 2.608 207 G HA2 0.658 4.618 3.960 0.000 0.000 0.291 207 G HA3 0.658 4.618 3.960 0.000 0.000 0.291 207 G C -1.692 173.145 174.900 -0.106 0.000 1.425 207 G CA -0.439 44.699 45.100 0.062 0.000 0.787 207 G HN 0.658 nan 8.290 nan 0.000 0.484 208 E N -1.395 118.766 120.200 -0.066 0.000 2.415 208 E HA 0.562 4.912 4.350 0.000 0.000 0.255 208 E C 0.046 176.592 176.600 -0.090 0.000 0.936 208 E CA -1.015 55.319 56.400 -0.111 0.000 0.876 208 E CB 1.304 30.973 29.700 -0.052 0.000 1.696 208 E HN 0.864 nan 8.360 nan 0.000 0.435 209 I N -1.667 118.858 120.570 -0.075 0.000 2.948 209 I HA 0.448 4.618 4.170 0.000 0.000 0.290 209 I C 0.638 176.735 176.117 -0.033 0.000 1.226 209 I CA 0.855 62.123 61.300 -0.054 0.000 1.413 209 I CB 0.356 38.333 38.000 -0.038 0.000 1.352 209 I HN 0.864 nan 8.210 nan 0.000 0.597 210 G N 3.025 111.809 108.800 -0.026 0.000 2.191 210 G HA2 0.267 4.227 3.960 0.000 0.000 0.090 210 G HA3 0.267 4.227 3.960 0.000 0.000 0.090 210 G C 0.111 175.004 174.900 -0.012 0.000 1.980 210 G CA 0.082 45.172 45.100 -0.017 0.000 1.116 210 G HN 1.070 nan 8.290 nan 0.000 0.313 211 G N -0.494 108.305 108.800 -0.003 0.000 3.267 211 G HA2 0.556 4.516 3.960 0.000 0.000 0.200 211 G HA3 0.556 4.516 3.960 0.000 0.000 0.200 211 G C 1.255 176.155 174.900 0.000 0.000 1.603 211 G CA 1.656 46.755 45.100 -0.001 0.000 0.753 211 G HN 1.542 nan 8.290 nan 0.000 0.755 212 S N -0.823 114.884 115.700 0.012 0.000 2.930 212 S HA 0.445 4.915 4.470 0.000 0.000 0.253 212 S C 2.292 176.910 174.600 0.030 0.000 1.083 212 S CA 1.468 59.673 58.200 0.010 0.000 0.836 212 S CB -0.129 63.077 63.200 0.009 0.000 0.814 212 S HN 1.470 nan 8.310 nan 0.000 0.467 213 A N 2.641 125.500 122.820 0.065 0.000 1.779 213 A HA -0.470 3.850 4.320 0.000 0.000 0.327 213 A C 1.783 179.462 177.584 0.158 0.000 4.078 213 A CA 2.916 55.050 52.037 0.161 0.000 1.006 213 A CB -1.892 17.234 19.000 0.210 0.000 0.657 213 A HN 0.607 nan 8.150 nan 0.000 0.491 214 E N -0.783 119.456 120.200 0.064 0.000 2.037 214 E HA -0.182 4.168 4.350 0.000 0.000 0.214 214 E C 1.786 178.333 176.600 -0.089 0.000 1.041 214 E CA 1.875 58.176 56.400 -0.165 0.000 0.872 214 E CB -0.427 29.150 29.700 -0.205 0.000 0.785 214 E HN 0.774 nan 8.360 nan 0.000 0.476 215 E N 0.606 120.775 120.200 -0.053 0.000 2.110 215 E HA -0.322 4.028 4.350 0.000 0.000 0.225 215 E C 2.096 178.699 176.600 0.005 0.000 1.063 215 E CA 1.985 58.371 56.400 -0.022 0.000 0.906 215 E CB -0.329 29.364 29.700 -0.011 0.000 0.795 215 E HN 0.240 nan 8.360 nan 0.000 0.479 216 E N -0.280 119.931 120.200 0.019 0.000 2.164 216 E HA -0.336 4.014 4.350 0.000 0.000 0.206 216 E C 1.854 178.489 176.600 0.059 0.000 1.032 216 E CA 1.810 58.232 56.400 0.037 0.000 0.832 216 E CB -0.286 29.437 29.700 0.038 0.000 0.742 216 E HN 0.362 nan 8.360 nan 0.000 0.460 217 A N 0.593 123.441 122.820 0.046 0.000 1.841 217 A HA -0.073 4.247 4.320 0.000 0.000 0.214 217 A C 2.389 180.037 177.584 0.107 0.000 1.195 217 A CA 2.038 54.116 52.037 0.069 0.000 0.611 217 A CB -1.278 17.726 19.000 0.006 0.000 0.835 217 A HN 0.386 nan 8.150 nan 0.000 0.443 218 A N 0.022 122.860 122.820 0.031 0.000 1.883 218 A HA -0.161 4.159 4.320 0.000 0.000 0.226 218 A C 2.555 180.192 177.584 0.088 0.000 1.512 218 A CA 3.802 55.862 52.037 0.040 0.000 0.738 218 A CB -1.667 17.338 19.000 0.009 0.000 0.848 218 A HN 1.687 nan 8.150 nan 0.000 0.477 219 A N -1.438 121.430 122.820 0.079 0.000 2.127 219 A HA -0.310 4.010 4.320 0.000 0.000 0.225 219 A C 1.903 179.579 177.584 0.152 0.000 1.543 219 A CA 2.884 54.979 52.037 0.096 0.000 0.873 219 A CB -1.710 17.350 19.000 0.100 0.000 0.808 219 A HN 1.395 nan 8.150 nan 0.000 0.510 220 Y N 0.058 120.374 120.300 0.027 0.000 1.875 220 Y HA -0.362 4.188 4.550 0.000 0.000 0.228 220 Y C 2.168 178.155 175.900 0.146 0.000 1.151 220 Y CA 2.312 60.423 58.100 0.018 0.000 1.033 220 Y CB -1.027 37.417 38.460 -0.026 0.000 0.862 220 Y HN 0.440 nan 8.280 nan 0.000 0.518 221 I N 0.283 121.074 120.570 0.369 0.000 2.805 221 I HA -0.595 3.575 4.170 0.000 0.000 0.209 221 I C 2.738 178.883 176.117 0.047 0.000 0.894 221 I CA 2.633 64.061 61.300 0.213 0.000 1.196 221 I CB -0.623 37.475 38.000 0.163 0.000 0.913 221 I HN 0.480 nan 8.210 nan 0.000 0.358 222 K N 0.174 120.603 120.400 0.049 0.000 2.071 222 K HA -0.296 4.024 4.320 0.000 0.000 0.217 222 K C 1.595 178.169 176.600 -0.043 0.000 1.054 222 K CA 2.356 58.648 56.287 0.009 0.000 0.937 222 K CB -0.242 32.269 32.500 0.019 0.000 0.719 222 K HN 0.436 nan 8.250 nan 0.000 0.454 223 E N -1.041 119.140 120.200 -0.031 0.000 2.423 223 E HA -0.000 4.350 4.350 0.000 0.000 0.198 223 E C -0.200 176.053 176.600 -0.579 0.000 1.038 223 E CA -0.066 56.240 56.400 -0.157 0.000 1.011 223 E CB 0.326 30.006 29.700 -0.033 0.000 1.118 223 E HN 0.427 nan 8.360 nan 0.000 0.451 224 H N -1.924 116.933 119.070 -0.356 0.000 3.780 224 H HA 0.087 4.643 4.556 0.000 0.000 0.266 224 H C -0.420 174.738 175.328 -0.283 0.000 1.144 224 H CA 0.111 55.859 56.048 -0.500 0.000 1.176 224 H CB 1.350 30.311 29.762 -1.335 0.000 1.690 224 H HN 0.036 nan 8.280 nan 0.000 0.835 225 V N 1.680 121.559 119.914 -0.059 0.000 2.638 225 V HA 0.361 4.481 4.120 0.000 0.000 0.306 225 V C 1.034 177.139 176.094 0.018 0.000 1.052 225 V CA 0.370 62.700 62.300 0.049 0.000 0.885 225 V CB 2.230 34.156 31.823 0.171 0.000 0.999 225 V HN 0.318 nan 8.190 nan 0.000 0.424 226 T N 4.180 118.747 114.554 0.023 0.000 2.925 226 T HA 0.200 4.550 4.350 0.000 0.000 0.245 226 T C 0.859 175.570 174.700 0.019 0.000 1.025 226 T CA 0.617 62.722 62.100 0.009 0.000 1.149 226 T CB -0.204 68.666 68.868 0.003 0.000 0.866 226 T HN 0.793 nan 8.240 nan 0.000 0.437 227 K N 2.698 123.117 120.400 0.033 0.000 2.457 227 K HA 0.156 4.476 4.320 0.000 0.000 0.269 227 K C -2.518 174.091 176.600 0.015 0.000 0.969 227 K CA -0.982 55.318 56.287 0.021 0.000 0.921 227 K CB -0.547 31.964 32.500 0.020 0.000 0.940 227 K HN 0.313 nan 8.250 nan 0.000 0.517 228 P HA 0.149 nan 4.420 nan 0.000 0.288 228 P C -1.037 176.253 177.300 -0.017 0.000 1.267 228 P CA -0.497 62.596 63.100 -0.011 0.000 0.815 228 P CB 1.335 33.018 31.700 -0.028 0.000 0.989 229 V N 4.130 124.041 119.914 -0.005 0.000 2.577 229 V HA 0.373 4.493 4.120 0.000 0.000 0.303 229 V C -1.028 175.062 176.094 -0.007 0.000 1.042 229 V CA -0.890 61.407 62.300 -0.005 0.000 0.872 229 V CB 2.178 34.013 31.823 0.019 0.000 0.998 229 V HN 0.198 nan 8.190 nan 0.000 0.423 230 V N 6.696 126.599 119.914 -0.019 0.000 2.439 230 V HA 0.841 4.961 4.120 0.000 0.000 0.282 230 V C 0.850 176.956 176.094 0.020 0.000 1.039 230 V CA 0.627 62.925 62.300 -0.003 0.000 0.913 230 V CB 1.398 33.202 31.823 -0.032 0.000 0.983 230 V HN 1.135 nan 8.190 nan 0.000 0.460 231 G N 3.803 112.633 108.800 0.050 0.000 2.524 231 G HA2 0.634 4.594 3.960 0.000 0.000 0.310 231 G HA3 0.634 4.594 3.960 0.000 0.000 0.310 231 G C -2.030 172.960 174.900 0.151 0.000 1.279 231 G CA -0.483 44.643 45.100 0.043 0.000 0.974 231 G HN 0.609 nan 8.290 nan 0.000 0.484 232 Y N 1.320 121.589 120.300 -0.051 0.000 2.504 232 Y HA 0.693 5.243 4.550 0.000 0.000 0.344 232 Y C -1.186 174.599 175.900 -0.191 0.000 1.023 232 Y CA -1.398 56.686 58.100 -0.028 0.000 1.020 232 Y CB 1.791 40.280 38.460 0.048 0.000 1.282 232 Y HN 0.443 nan 8.280 nan 0.000 0.454 233 I N 5.514 125.242 120.570 -1.403 0.000 2.447 233 I HA 0.587 4.757 4.170 0.000 0.000 0.287 233 I C -0.476 174.989 176.117 -1.087 0.000 1.023 233 I CA -1.002 59.606 61.300 -1.153 0.000 1.083 233 I CB 1.588 38.915 38.000 -1.123 0.000 1.245 233 I HN 0.842 nan 8.210 nan 0.000 0.434 234 A N 3.943 126.413 122.820 -0.583 0.000 2.331 234 A HA 0.721 5.041 4.320 0.000 0.000 0.283 234 A C 0.818 178.331 177.584 -0.118 0.000 1.142 234 A CA 0.361 52.280 52.037 -0.196 0.000 0.812 234 A CB 0.709 19.721 19.000 0.019 0.000 1.074 234 A HN 1.218 nan 8.150 nan 0.000 0.497 235 G N 0.883 109.664 108.800 -0.031 0.000 2.148 235 G HA2 -0.088 3.872 3.960 0.000 0.000 0.120 235 G HA3 -0.088 3.872 3.960 0.000 0.000 0.120 235 G C 0.478 175.383 174.900 0.009 0.000 1.034 235 G CA 0.144 45.235 45.100 -0.015 0.000 0.710 235 G HN 1.074 nan 8.290 nan 0.000 0.495 236 V N 1.130 121.067 119.914 0.040 0.000 2.358 236 V HA -0.089 4.031 4.120 0.000 0.000 0.246 236 V C 2.853 178.972 176.094 0.042 0.000 1.047 236 V CA 2.827 65.163 62.300 0.059 0.000 1.035 236 V CB -0.822 31.061 31.823 0.100 0.000 0.658 236 V HN 0.865 nan 8.190 nan 0.000 0.452 237 T N -1.449 113.129 114.554 0.040 0.000 3.169 237 T HA 0.412 4.762 4.350 0.000 0.000 0.250 237 T C 0.697 175.410 174.700 0.021 0.000 1.111 237 T CA 0.459 62.577 62.100 0.030 0.000 1.010 237 T CB -0.354 68.534 68.868 0.033 0.000 0.984 237 T HN 0.472 nan 8.240 nan 0.000 0.537 238 A N 2.880 125.710 122.820 0.017 0.000 2.445 238 A HA 0.568 4.888 4.320 0.000 0.000 0.242 238 A C -1.889 175.700 177.584 0.008 0.000 1.075 238 A CA -1.259 50.784 52.037 0.010 0.000 0.777 238 A CB -0.157 18.845 19.000 0.003 0.000 1.013 238 A HN 0.348 nan 8.150 nan 0.000 0.493 239 P HA 0.236 nan 4.420 nan 0.000 0.276 239 P C -0.556 176.745 177.300 0.001 0.000 1.252 239 P CA -0.403 62.699 63.100 0.004 0.000 0.802 239 P CB 0.498 32.200 31.700 0.003 0.000 1.035 240 K N 0.481 120.882 120.400 0.001 0.000 2.270 240 K HA 0.271 4.591 4.320 0.000 0.000 0.276 240 K C 0.792 177.390 176.600 -0.002 0.000 1.023 240 K CA 0.083 56.369 56.287 -0.001 0.000 0.955 240 K CB 0.166 32.666 32.500 -0.000 0.000 0.975 240 K HN 0.835 nan 8.250 nan 0.000 0.471 241 G N 2.706 111.503 108.800 -0.004 0.000 2.369 241 G HA2 -0.281 3.679 3.960 0.000 0.000 0.286 241 G HA3 -0.281 3.679 3.960 0.000 0.000 0.286 241 G C -0.280 174.617 174.900 -0.005 0.000 0.938 241 G CA 0.556 45.653 45.100 -0.005 0.000 1.271 241 G HN 0.395 nan 8.290 nan 0.000 0.488 242 K N -0.479 119.918 120.400 -0.005 0.000 2.565 242 K HA 0.456 4.776 4.320 0.000 0.000 0.249 242 K C 0.184 176.781 176.600 -0.006 0.000 0.958 242 K CA -0.987 55.297 56.287 -0.005 0.000 0.806 242 K CB 1.021 33.520 32.500 -0.003 0.000 1.194 242 K HN 0.442 nan 8.250 nan 0.000 0.434 243 R N 4.904 125.400 120.500 -0.007 0.000 2.351 243 R HA 0.164 4.504 4.340 0.000 0.000 0.318 243 R C -0.426 175.870 176.300 -0.007 0.000 1.055 243 R CA 0.009 56.104 56.100 -0.009 0.000 0.968 243 R CB 0.360 30.654 30.300 -0.010 0.000 0.974 243 R HN 0.474 nan 8.270 nan 0.000 0.439 244 M N 5.219 124.814 119.600 -0.008 0.000 2.974 244 M HA 0.184 4.664 4.480 0.000 0.000 0.301 244 M C 0.655 176.951 176.300 -0.007 0.000 1.409 244 M CA 0.356 55.653 55.300 -0.006 0.000 1.515 244 M CB -0.100 32.497 32.600 -0.005 0.000 1.163 244 M HN 1.021 nan 8.290 nan 0.000 0.520 248 G N 0.455 109.239 108.800 -0.027 0.000 3.026 248 G HA2 0.430 4.390 3.960 0.000 0.000 0.208 248 G HA3 0.430 4.390 3.960 0.000 0.000 0.208 248 G C 0.561 175.447 174.900 -0.023 0.000 1.169 248 G CA 1.107 46.190 45.100 -0.028 0.000 0.788 248 G HN 1.341 nan 8.290 nan 0.000 0.533 249 A N 0.797 123.605 122.820 -0.020 0.000 2.880 249 A HA 0.694 5.014 4.320 0.000 0.000 0.328 249 A C -0.495 177.080 177.584 -0.016 0.000 1.440 249 A CA -0.532 51.495 52.037 -0.018 0.000 1.068 249 A CB -0.239 18.752 19.000 -0.016 0.000 1.163 249 A HN 0.567 nan 8.150 nan 0.000 0.510 250 I N 0.835 121.396 120.570 -0.016 0.000 2.775 250 I HA 0.443 4.613 4.170 0.000 0.000 0.295 250 I C -1.459 174.650 176.117 -0.013 0.000 1.287 250 I CA -1.146 60.147 61.300 -0.013 0.000 1.029 250 I CB 1.630 39.622 38.000 -0.012 0.000 1.282 250 I HN 0.321 nan 8.210 nan 0.000 0.426 251 I N 7.398 127.962 120.570 -0.011 0.000 2.389 251 I HA 0.208 4.378 4.170 0.000 0.000 0.295 251 I C 1.238 177.350 176.117 -0.009 0.000 1.117 251 I CA 0.298 61.592 61.300 -0.010 0.000 1.317 251 I CB 0.794 38.789 38.000 -0.007 0.000 1.431 251 I HN 0.785 nan 8.210 nan 0.000 0.521 252 A N 5.524 128.338 122.820 -0.009 0.000 2.802 252 A HA 0.197 4.517 4.320 0.000 0.000 0.204 252 A C 1.345 178.925 177.584 -0.007 0.000 1.677 252 A CA 0.444 52.476 52.037 -0.009 0.000 1.023 252 A CB -0.859 18.135 19.000 -0.009 0.000 1.619 252 A HN 0.697 nan 8.150 nan 0.000 0.751 253 G N -1.235 107.561 108.800 -0.006 0.000 2.494 253 G HA2 0.464 4.424 3.960 0.000 0.000 0.297 253 G HA3 0.464 4.424 3.960 0.000 0.000 0.297 253 G C 1.113 176.011 174.900 -0.004 0.000 0.971 253 G CA 0.597 45.694 45.100 -0.005 0.000 1.378 253 G HN 2.007 nan 8.290 nan 0.000 0.456 254 G N 1.414 110.212 108.800 -0.003 0.000 2.360 254 G HA2 -0.330 3.630 3.960 0.000 0.000 0.302 254 G HA3 -0.330 3.630 3.960 0.000 0.000 0.302 254 G C 0.682 175.581 174.900 -0.003 0.000 0.985 254 G CA 1.072 46.170 45.100 -0.002 0.000 0.767 254 G HN 0.687 nan 8.290 nan 0.000 0.513 255 K N -0.440 119.957 120.400 -0.005 0.000 2.203 255 K HA 0.548 4.868 4.320 0.000 0.000 0.251 255 K C 0.798 177.393 176.600 -0.009 0.000 0.944 255 K CA 0.034 56.317 56.287 -0.006 0.000 0.829 255 K CB 1.329 33.825 32.500 -0.006 0.000 1.125 255 K HN 0.985 nan 8.250 nan 0.000 0.430 256 G N 1.664 110.457 108.800 -0.012 0.000 2.141 256 G HA2 -0.232 3.728 3.960 0.000 0.000 0.195 256 G HA3 -0.232 3.728 3.960 0.000 0.000 0.195 256 G C 0.073 174.958 174.900 -0.025 0.000 1.012 256 G CA 0.265 45.354 45.100 -0.019 0.000 0.696 256 G HN 0.718 nan 8.290 nan 0.000 0.508 257 T N -2.204 112.339 114.554 -0.019 0.000 2.899 257 T HA 0.724 5.074 4.350 0.000 0.000 0.295 257 T C 1.841 176.523 174.700 -0.029 0.000 1.033 257 T CA 0.568 62.658 62.100 -0.015 0.000 1.084 257 T CB 1.741 70.611 68.868 0.004 0.000 0.979 257 T HN 1.567 nan 8.240 nan 0.000 0.532 258 A N 2.900 125.705 122.820 -0.025 0.000 1.852 258 A HA -0.198 4.122 4.320 0.000 0.000 0.217 258 A C 2.091 179.695 177.584 0.034 0.000 1.215 258 A CA 2.160 54.170 52.037 -0.044 0.000 0.641 258 A CB -1.317 17.696 19.000 0.022 0.000 0.838 258 A HN 1.007 nan 8.150 nan 0.000 0.450 259 D N -0.476 120.007 120.400 0.137 0.000 2.160 259 D HA -0.236 4.404 4.640 0.000 0.000 0.189 259 D C 1.804 178.182 176.300 0.129 0.000 1.003 259 D CA 1.852 55.967 54.000 0.190 0.000 0.846 259 D CB -0.651 40.212 40.800 0.104 0.000 0.949 259 D HN 0.689 nan 8.370 nan 0.000 0.446 260 E N 0.899 121.130 120.200 0.052 0.000 2.068 260 E HA -0.256 4.094 4.350 0.000 0.000 0.207 260 E C 2.159 178.767 176.600 0.013 0.000 1.032 260 E CA 1.488 57.903 56.400 0.026 0.000 0.839 260 E CB -0.107 29.593 29.700 0.000 0.000 0.758 260 E HN 0.281 nan 8.360 nan 0.000 0.457 261 K N -0.093 120.282 120.400 -0.043 0.000 2.034 261 K HA -0.203 4.117 4.320 0.000 0.000 0.214 261 K C 2.008 178.528 176.600 -0.133 0.000 1.051 261 K CA 1.722 57.928 56.287 -0.134 0.000 0.931 261 K CB -0.361 31.996 32.500 -0.238 0.000 0.715 261 K HN 0.013 nan 8.250 nan 0.000 0.446 262 F N 0.927 120.831 119.950 -0.075 0.000 2.011 262 F HA -0.299 4.229 4.527 0.000 0.000 0.296 262 F C 2.541 178.314 175.800 -0.045 0.000 1.144 262 F CA 1.475 59.435 58.000 -0.066 0.000 1.185 262 F CB -1.202 37.764 39.000 -0.057 0.000 0.961 262 F HN 0.102 nan 8.300 nan 0.000 0.485 263 A N 0.301 123.261 122.820 0.234 0.000 1.893 263 A HA -0.368 3.952 4.320 0.000 0.000 0.222 263 A C 2.400 180.028 177.584 0.073 0.000 1.309 263 A CA 3.256 55.360 52.037 0.111 0.000 0.681 263 A CB -1.734 17.308 19.000 0.071 0.000 0.842 263 A HN 0.530 nan 8.150 nan 0.000 0.468 264 A N -1.195 121.653 122.820 0.046 0.000 2.009 264 A HA -0.143 4.177 4.320 0.000 0.000 0.222 264 A C 2.167 179.759 177.584 0.012 0.000 1.175 264 A CA 2.067 54.114 52.037 0.017 0.000 0.651 264 A CB -0.647 18.348 19.000 -0.008 0.000 0.815 264 A HN 0.582 nan 8.150 nan 0.000 0.459 265 L N -1.045 120.190 121.223 0.020 0.000 2.102 265 L HA -0.090 4.250 4.340 0.000 0.000 0.202 265 L C 2.503 179.394 176.870 0.034 0.000 1.076 265 L CA 1.181 56.027 54.840 0.010 0.000 0.761 265 L CB -0.757 41.302 42.059 0.001 0.000 0.921 265 L HN 0.449 nan 8.230 nan 0.000 0.444 266 E N 1.184 121.422 120.200 0.064 0.000 2.136 266 E HA -0.332 4.018 4.350 0.000 0.000 0.202 266 E C 2.228 178.847 176.600 0.031 0.000 1.019 266 E CA 1.489 57.921 56.400 0.053 0.000 0.819 266 E CB -0.514 29.222 29.700 0.060 0.000 0.739 266 E HN 0.535 nan 8.360 nan 0.000 0.458 267 A N 1.844 124.681 122.820 0.029 0.000 1.908 267 A HA -0.061 4.259 4.320 0.000 0.000 0.218 267 A C 2.416 180.010 177.584 0.017 0.000 1.181 267 A CA 1.695 53.744 52.037 0.020 0.000 0.627 267 A CB -0.645 18.366 19.000 0.019 0.000 0.818 267 A HN 0.323 nan 8.150 nan 0.000 0.445 268 A N -1.143 121.688 122.820 0.019 0.000 2.255 268 A HA 0.403 4.723 4.320 0.000 0.000 0.206 268 A C 1.488 179.082 177.584 0.016 0.000 1.193 268 A CA 1.050 53.098 52.037 0.018 0.000 0.794 268 A CB -1.417 17.597 19.000 0.023 0.000 0.794 268 A HN 2.064 nan 8.150 nan 0.000 0.481 269 G N -0.840 107.969 108.800 0.015 0.000 2.473 269 G HA2 -0.050 3.910 3.960 0.000 0.000 0.289 269 G HA3 -0.050 3.910 3.960 0.000 0.000 0.289 269 G C -0.349 174.561 174.900 0.017 0.000 1.084 269 G CA 0.083 45.191 45.100 0.013 0.000 1.215 269 G HN 0.982 nan 8.290 nan 0.000 0.527 270 V N 0.546 120.474 119.914 0.024 0.000 2.604 270 V HA 0.601 4.721 4.120 0.000 0.000 0.305 270 V C 0.459 176.576 176.094 0.037 0.000 1.043 270 V CA -1.372 60.944 62.300 0.026 0.000 0.888 270 V CB 2.032 33.868 31.823 0.021 0.000 0.995 270 V HN 0.531 nan 8.190 nan 0.000 0.429 271 K N 2.586 123.004 120.400 0.030 0.000 2.278 271 K HA 0.239 4.559 4.320 0.000 0.000 0.289 271 K C 0.027 176.669 176.600 0.071 0.000 1.080 271 K CA 0.421 56.729 56.287 0.035 0.000 0.934 271 K CB -0.004 32.505 32.500 0.014 0.000 1.093 271 K HN 0.784 nan 8.250 nan 0.000 0.459 272 T N 3.982 118.595 114.554 0.098 0.000 2.780 272 T HA 0.261 4.611 4.350 0.000 0.000 0.294 272 T C -0.834 173.965 174.700 0.165 0.000 0.949 272 T CA -0.489 61.727 62.100 0.193 0.000 1.074 272 T CB 0.639 69.626 68.868 0.199 0.000 0.910 272 T HN 0.260 nan 8.240 nan 0.000 0.501 273 V N 6.511 126.602 119.914 0.294 0.000 2.313 273 V HA 0.267 4.387 4.120 0.000 0.000 0.278 273 V C 1.138 177.407 176.094 0.292 0.000 1.017 273 V CA -0.701 61.729 62.300 0.216 0.000 0.823 273 V CB 1.287 33.201 31.823 0.151 0.000 1.010 273 V HN 0.677 nan 8.190 nan 0.000 0.443 274 R N 2.119 122.640 120.500 0.035 0.000 2.091 274 R HA -0.061 4.279 4.340 0.000 0.000 0.238 274 R C 1.307 177.729 176.300 0.203 0.000 1.136 274 R CA 1.239 57.339 56.100 0.001 0.000 0.959 274 R CB -0.172 30.039 30.300 -0.149 0.000 0.856 274 R HN 0.674 nan 8.270 nan 0.000 0.437 275 S N -0.314 115.442 115.700 0.092 0.000 2.451 275 S HA 0.196 4.666 4.470 0.000 0.000 0.301 275 S C 1.054 175.560 174.600 -0.157 0.000 1.116 275 S CA -0.813 57.394 58.200 0.011 0.000 1.093 275 S CB 1.002 64.198 63.200 -0.008 0.000 1.017 275 S HN 0.156 nan 8.310 nan 0.000 0.482 276 L N 6.014 127.024 121.223 -0.356 0.000 1.997 276 L HA -0.027 4.313 4.340 0.000 0.000 0.216 276 L C 2.462 179.151 176.870 -0.301 0.000 1.074 276 L CA 2.839 57.321 54.840 -0.598 0.000 0.763 276 L CB -1.259 40.532 42.059 -0.445 0.000 0.890 276 L HN 0.906 nan 8.230 nan 0.000 0.434 277 A N -1.306 121.412 122.820 -0.170 0.000 2.186 277 A HA -0.186 4.134 4.320 0.000 0.000 0.219 277 A C 1.559 179.077 177.584 -0.111 0.000 1.159 277 A CA 1.734 53.707 52.037 -0.107 0.000 0.680 277 A CB -0.803 18.166 19.000 -0.052 0.000 0.787 277 A HN 0.637 nan 8.150 nan 0.000 0.467 278 D N -0.674 119.655 120.400 -0.119 0.000 2.339 278 D HA 0.126 4.766 4.640 0.000 0.000 0.217 278 D C 1.567 177.789 176.300 -0.131 0.000 1.050 278 D CA 0.010 53.954 54.000 -0.095 0.000 0.856 278 D CB -0.159 40.615 40.800 -0.044 0.000 0.922 278 D HN 0.525 nan 8.370 nan 0.000 0.518 279 I N 1.068 121.541 120.570 -0.162 0.000 2.118 279 I HA -0.245 3.925 4.170 0.000 0.000 0.241 279 I C 2.557 178.524 176.117 -0.249 0.000 1.070 279 I CA 1.598 62.800 61.300 -0.162 0.000 1.327 279 I CB -0.808 37.106 38.000 -0.145 0.000 1.034 279 I HN 0.070 nan 8.210 nan 0.000 0.405 280 G N 0.652 109.201 108.800 -0.418 0.000 2.586 280 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 280 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 280 G C 1.428 176.024 174.900 -0.507 0.000 1.216 280 G CA 0.874 45.482 45.100 -0.819 0.000 0.786 280 G HN 0.321 nan 8.290 nan 0.000 0.583 281 E N 0.692 120.692 120.200 -0.333 0.000 2.020 281 E HA -0.314 4.036 4.350 0.000 0.000 0.229 281 E C 2.972 179.597 176.600 0.042 0.000 1.022 281 E CA 1.349 57.794 56.400 0.074 0.000 0.903 281 E CB -1.214 28.521 29.700 0.058 0.000 0.812 281 E HN 0.306 nan 8.360 nan 0.000 0.529 282 A N 1.305 124.116 122.820 -0.016 0.000 1.957 282 A HA -0.287 4.033 4.320 0.000 0.000 0.224 282 A C 2.248 179.803 177.584 -0.049 0.000 1.287 282 A CA 2.373 54.397 52.037 -0.022 0.000 0.682 282 A CB -0.928 18.050 19.000 -0.037 0.000 0.833 282 A HN 0.267 nan 8.150 nan 0.000 0.482 283 L N -0.631 120.520 121.223 -0.120 0.000 1.970 283 L HA -0.203 4.137 4.340 0.000 0.000 0.212 283 L C 2.293 179.068 176.870 -0.158 0.000 1.071 283 L CA 2.597 57.296 54.840 -0.235 0.000 0.751 283 L CB -1.192 40.572 42.059 -0.492 0.000 0.889 283 L HN 0.571 nan 8.230 nan 0.000 0.432 284 K N -1.441 118.968 120.400 0.015 0.000 2.081 284 K HA -0.309 4.011 4.320 0.000 0.000 0.222 284 K C 1.756 178.426 176.600 0.117 0.000 1.055 284 K CA 2.797 59.232 56.287 0.246 0.000 0.954 284 K CB -0.395 32.299 32.500 0.322 0.000 0.732 284 K HN 0.480 nan 8.250 nan 0.000 0.458 285 T N 0.219 114.815 114.554 0.070 0.000 2.453 285 T HA -0.186 4.164 4.350 0.000 0.000 0.243 285 T C 1.693 176.402 174.700 0.015 0.000 1.254 285 T CA 1.512 63.637 62.100 0.043 0.000 1.327 285 T CB -0.733 68.152 68.868 0.028 0.000 0.885 285 T HN 0.096 nan 8.240 nan 0.000 0.391 286 V N 1.288 121.195 119.914 -0.012 0.000 2.592 286 V HA -0.172 3.948 4.120 0.000 0.000 0.262 286 V C 2.238 178.311 176.094 -0.034 0.000 1.108 286 V CA 1.468 63.753 62.300 -0.026 0.000 1.121 286 V CB -0.572 31.226 31.823 -0.043 0.000 0.689 286 V HN 0.402 nan 8.190 nan 0.000 0.479 287 L N -0.454 120.742 121.223 -0.045 0.000 2.249 287 L HA 0.034 4.374 4.340 0.000 0.000 0.207 287 L C 1.770 178.673 176.870 0.054 0.000 1.090 287 L CA 0.574 55.396 54.840 -0.031 0.000 0.802 287 L CB -0.305 41.658 42.059 -0.159 0.000 0.947 287 L HN 0.500 nan 8.230 nan 0.000 0.453 288 K N 0.000 120.443 120.400 0.072 0.000 2.780 288 K HA 0.000 4.320 4.320 0.000 0.000 0.191 288 K CA 0.000 56.332 56.287 0.076 0.000 0.838 288 K CB 0.000 32.540 32.500 0.067 0.000 1.064 288 K HN 0.000 nan 8.250 nan 0.000 0.543