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 2vrc_1_A DATA FIRST_RESID 1 DATA SEQUENCE FSIAVTGATG QLGGLVIQHL XAAVPASQII AIVRNVEKAS TLADQGVEVR DATA SEQUENCE HGDYNQPESL QKAFAGVSKL LFISGPHYDN TLLIVQHANV VKAARDAGVK DATA SEQUENCE HIAYTGYAFA EESIIPLAHV HLATEYAIRT TNIPYTFLRN ALYTDFFVNE DATA SEQUENCE GLRASTESGA IVTNAGSGIV NSVTRNELAL AAATVLTEEG HENKTYNLVS DATA SEQUENCE NQPWTFDELA QILSEVSGKK VVHQPVSFEE EKNFXVNAGV PEPFAEITAA DATA SEQUENCE IYDAISKGEA SKTSDDLQKL IGSLTPLKET VKQAL 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.812 175.800 0.021 0.000 0.967 1 F CA 0.000 58.010 58.000 0.016 0.000 1.383 1 F CB 0.000 39.007 39.000 0.011 0.000 1.145 2 S N 3.149 118.124 115.700 -1.208 0.000 2.622 2 S HA 0.750 5.220 4.470 0.001 0.000 0.275 2 S C -1.957 172.160 174.600 -0.806 0.000 1.112 2 S CA -0.934 56.776 58.200 -0.818 0.000 0.837 2 S CB 1.212 64.222 63.200 -0.316 0.000 1.082 2 S HN 0.766 nan 8.310 nan 0.000 0.456 3 I N 1.351 121.652 120.570 -0.448 0.000 2.466 3 I HA 0.746 4.916 4.170 0.001 0.000 0.289 3 I C 0.044 176.096 176.117 -0.108 0.000 1.026 3 I CA -0.670 60.492 61.300 -0.230 0.000 1.078 3 I CB 1.859 39.782 38.000 -0.129 0.000 1.249 3 I HN 1.019 nan 8.210 nan 0.000 0.429 4 A N 6.043 128.823 122.820 -0.066 0.000 2.340 4 A HA 0.906 5.227 4.320 0.001 0.000 0.331 4 A C -0.982 176.619 177.584 0.028 0.000 1.140 4 A CA -0.559 51.474 52.037 -0.008 0.000 0.801 4 A CB 1.556 20.564 19.000 0.012 0.000 1.234 4 A HN 0.421 nan 8.150 nan 0.000 0.469 5 V N 2.111 122.066 119.914 0.068 0.000 2.483 5 V HA 0.501 4.622 4.120 0.001 0.000 0.297 5 V C 0.573 176.754 176.094 0.144 0.000 1.027 5 V CA -0.188 62.171 62.300 0.099 0.000 0.855 5 V CB 1.514 33.384 31.823 0.079 0.000 0.995 5 V HN 1.159 nan 8.190 nan 0.000 0.424 6 T N 0.687 115.366 114.554 0.209 0.000 2.788 6 T HA 0.546 4.896 4.350 0.001 0.000 0.280 6 T C 1.238 176.060 174.700 0.202 0.000 0.984 6 T CA 0.311 62.576 62.100 0.274 0.000 0.972 6 T CB 1.241 70.393 68.868 0.473 0.000 1.039 6 T HN 1.974 nan 8.240 nan 0.000 0.530 7 G N -0.126 108.760 108.800 0.143 0.000 2.296 7 G HA2 -0.155 3.805 3.960 0.001 0.000 0.282 7 G HA3 -0.155 3.805 3.960 0.001 0.000 0.282 7 G C 1.011 175.946 174.900 0.058 0.000 1.014 7 G CA 0.374 45.512 45.100 0.065 0.000 0.812 7 G HN 1.536 nan 8.290 nan 0.000 0.508 8 A N -1.445 121.414 122.820 0.065 0.000 2.186 8 A HA 0.210 4.530 4.320 0.001 0.000 0.219 8 A C 2.240 179.842 177.584 0.030 0.000 1.159 8 A CA 2.482 54.551 52.037 0.053 0.000 0.680 8 A CB -0.199 18.836 19.000 0.059 0.000 0.787 8 A HN 0.642 nan 8.150 nan 0.000 0.467 9 T N -1.188 113.379 114.554 0.021 0.000 2.990 9 T HA 0.305 4.656 4.350 0.001 0.000 0.250 9 T C 1.160 175.862 174.700 0.002 0.000 1.041 9 T CA 0.512 62.618 62.100 0.009 0.000 1.010 9 T CB -0.062 68.811 68.868 0.007 0.000 1.003 9 T HN 0.517 nan 8.240 nan 0.000 0.499 10 G N 0.407 109.211 108.800 0.005 0.000 2.683 10 G HA2 0.157 4.118 3.960 0.001 0.000 0.260 10 G HA3 0.157 4.118 3.960 0.001 0.000 0.260 10 G C 0.589 175.488 174.900 -0.001 0.000 1.238 10 G CA -0.241 44.861 45.100 0.003 0.000 0.934 10 G HN 0.341 nan 8.290 nan 0.000 0.534 11 Q N -1.024 118.770 119.800 -0.010 0.000 2.016 11 Q HA -0.093 4.248 4.340 0.001 0.000 0.200 11 Q C 2.581 178.557 176.000 -0.041 0.000 0.978 11 Q CA 1.058 56.842 55.803 -0.032 0.000 0.833 11 Q CB -0.277 28.432 28.738 -0.048 0.000 0.895 11 Q HN 0.435 nan 8.270 nan 0.000 0.427 12 L N 0.567 121.765 121.223 -0.042 0.000 2.012 12 L HA -0.093 4.247 4.340 0.001 0.000 0.210 12 L C 2.081 178.959 176.870 0.013 0.000 1.073 12 L CA 2.315 57.134 54.840 -0.035 0.000 0.748 12 L CB -0.911 41.145 42.059 -0.006 0.000 0.891 12 L HN 0.214 nan 8.230 nan 0.000 0.431 13 G N -1.377 107.443 108.800 0.032 0.000 2.402 13 G HA2 -0.153 3.808 3.960 0.001 0.000 0.216 13 G HA3 -0.153 3.808 3.960 0.001 0.000 0.216 13 G C 1.521 176.438 174.900 0.029 0.000 1.162 13 G CA 0.492 45.621 45.100 0.047 0.000 0.777 13 G HN 0.598 nan 8.290 nan 0.000 0.539 14 G N 0.986 109.792 108.800 0.010 0.000 2.440 14 G HA2 -0.193 3.768 3.960 0.001 0.000 0.218 14 G HA3 -0.193 3.768 3.960 0.001 0.000 0.218 14 G C 1.803 176.688 174.900 -0.026 0.000 1.154 14 G CA 0.807 45.903 45.100 -0.007 0.000 0.767 14 G HN 0.420 nan 8.290 nan 0.000 0.552 15 L N 0.053 121.259 121.223 -0.027 0.000 2.027 15 L HA -0.084 4.257 4.340 0.001 0.000 0.206 15 L C 3.042 179.911 176.870 -0.003 0.000 1.074 15 L CA 0.501 55.310 54.840 -0.051 0.000 0.745 15 L CB -0.484 41.567 42.059 -0.013 0.000 0.898 15 L HN 0.096 nan 8.230 nan 0.000 0.433 16 V N 0.263 120.218 119.914 0.069 0.000 2.324 16 V HA -0.334 3.786 4.120 0.001 0.000 0.250 16 V C 2.277 178.422 176.094 0.084 0.000 1.060 16 V CA 2.024 64.392 62.300 0.113 0.000 1.042 16 V CB -0.371 31.503 31.823 0.084 0.000 0.650 16 V HN 0.336 nan 8.190 nan 0.000 0.450 17 I N -0.526 120.065 120.570 0.036 0.000 2.252 17 I HA -0.200 3.971 4.170 0.001 0.000 0.245 17 I C 2.676 178.794 176.117 0.001 0.000 1.102 17 I CA 0.999 62.314 61.300 0.024 0.000 1.385 17 I CB -0.381 37.629 38.000 0.017 0.000 1.064 17 I HN 0.315 nan 8.210 nan 0.000 0.414 18 Q N 0.072 119.838 119.800 -0.056 0.000 2.096 18 Q HA -0.218 4.122 4.340 0.001 0.000 0.204 18 Q C 2.198 178.139 176.000 -0.098 0.000 0.982 18 Q CA 1.588 57.324 55.803 -0.111 0.000 0.850 18 Q CB -0.779 27.842 28.738 -0.195 0.000 0.901 18 Q HN 0.598 nan 8.270 nan 0.000 0.422 19 H N -0.069 119.004 119.070 0.005 0.000 2.321 19 H HA -0.041 4.516 4.556 0.001 0.000 0.300 19 H C 1.043 176.379 175.328 0.012 0.000 1.087 19 H CA 0.349 56.400 56.048 0.006 0.000 1.319 19 H CB -0.330 29.433 29.762 0.002 0.000 1.379 19 H HN 0.101 nan 8.280 nan 0.000 0.501 23 A N -0.176 122.679 122.820 0.057 0.000 1.984 23 A HA 0.605 4.926 4.320 0.001 0.000 0.203 23 A C 0.884 178.502 177.584 0.058 0.000 1.292 23 A CA 1.375 53.445 52.037 0.054 0.000 0.782 23 A CB -0.345 18.690 19.000 0.060 0.000 0.924 23 A HN 1.552 nan 8.150 nan 0.000 0.475 24 V N -3.238 116.716 119.914 0.066 0.000 3.046 24 V HA 0.679 4.799 4.120 0.001 0.000 0.316 24 V C -3.184 172.947 176.094 0.061 0.000 1.104 24 V CA -2.757 59.590 62.300 0.078 0.000 1.006 24 V CB 0.795 32.688 31.823 0.117 0.000 1.058 24 V HN 0.101 nan 8.190 nan 0.000 0.440 25 P HA 0.309 nan 4.420 nan 0.000 0.268 25 P C 0.790 178.116 177.300 0.042 0.000 1.205 25 P CA 0.410 63.539 63.100 0.048 0.000 0.771 25 P CB 0.944 32.675 31.700 0.052 0.000 0.858 26 A N 2.670 125.509 122.820 0.031 0.000 1.978 26 A HA -0.201 4.120 4.320 0.001 0.000 0.220 26 A C 2.166 179.762 177.584 0.020 0.000 1.170 26 A CA 2.122 54.172 52.037 0.023 0.000 0.636 26 A CB -1.597 17.414 19.000 0.018 0.000 0.810 26 A HN 0.633 nan 8.150 nan 0.000 0.448 27 S N -0.792 114.922 115.700 0.023 0.000 2.419 27 S HA -0.266 4.204 4.470 0.001 0.000 0.235 27 S C 1.793 176.401 174.600 0.013 0.000 1.019 27 S CA 1.591 59.803 58.200 0.021 0.000 0.982 27 S CB -0.400 62.816 63.200 0.027 0.000 0.789 27 S HN 0.664 nan 8.310 nan 0.000 0.490 28 Q N 0.149 119.961 119.800 0.019 0.000 2.444 28 Q HA 0.366 4.707 4.340 0.001 0.000 0.206 28 Q C -0.466 175.496 176.000 -0.063 0.000 0.948 28 Q CA 0.219 56.017 55.803 -0.007 0.000 0.946 28 Q CB 0.024 28.802 28.738 0.066 0.000 1.027 28 Q HN 0.659 nan 8.270 nan 0.000 0.513 29 I N 0.930 121.484 120.570 -0.026 0.000 2.378 29 I HA 0.310 4.481 4.170 0.001 0.000 0.291 29 I C -0.703 175.405 176.117 -0.014 0.000 0.992 29 I CA -0.588 60.697 61.300 -0.025 0.000 1.154 29 I CB 1.765 39.766 38.000 0.002 0.000 1.315 29 I HN -0.032 nan 8.210 nan 0.000 0.448 30 I N 5.662 126.222 120.570 -0.016 0.000 2.354 30 I HA 0.530 4.700 4.170 0.001 0.000 0.292 30 I C 0.176 176.313 176.117 0.033 0.000 0.989 30 I CA -0.374 60.932 61.300 0.010 0.000 1.188 30 I CB 1.650 39.657 38.000 0.013 0.000 1.342 30 I HN 0.612 nan 8.210 nan 0.000 0.457 31 A N 8.013 130.858 122.820 0.042 0.000 2.260 31 A HA 0.719 5.039 4.320 0.001 0.000 0.314 31 A C -0.500 177.126 177.584 0.070 0.000 1.257 31 A CA -0.404 51.665 52.037 0.053 0.000 0.871 31 A CB 0.227 19.251 19.000 0.040 0.000 1.166 31 A HN 0.676 nan 8.150 nan 0.000 0.522 32 I N 3.792 124.419 120.570 0.096 0.000 2.321 32 I HA 0.464 4.634 4.170 0.001 0.000 0.291 32 I C -0.200 175.967 176.117 0.083 0.000 0.998 32 I CA -0.551 60.812 61.300 0.106 0.000 1.227 32 I CB 1.554 39.664 38.000 0.183 0.000 1.368 32 I HN 0.531 nan 8.210 nan 0.000 0.466 33 V N 2.996 122.945 119.914 0.059 0.000 3.007 33 V HA 0.524 4.645 4.120 0.001 0.000 0.311 33 V C 0.678 176.811 176.094 0.065 0.000 1.120 33 V CA -0.920 61.409 62.300 0.048 0.000 0.980 33 V CB 2.046 33.900 31.823 0.051 0.000 1.033 33 V HN 0.771 nan 8.190 nan 0.000 0.429 34 R N 0.997 121.525 120.500 0.046 0.000 2.092 34 R HA 0.068 4.409 4.340 0.001 0.000 0.231 34 R C 0.565 176.971 176.300 0.176 0.000 1.119 34 R CA 1.293 57.453 56.100 0.100 0.000 0.970 34 R CB 0.148 30.465 30.300 0.027 0.000 0.864 34 R HN 0.878 nan 8.270 nan 0.000 0.440 35 N N -0.070 118.686 118.700 0.095 0.000 2.531 35 N HA 0.031 4.771 4.740 0.001 0.000 0.268 35 N C 0.822 176.357 175.510 0.041 0.000 1.023 35 N CA -0.074 53.007 53.050 0.051 0.000 0.896 35 N CB 2.138 40.636 38.487 0.019 0.000 1.233 35 N HN -0.058 nan 8.380 nan 0.000 0.512 36 V N 1.312 121.246 119.914 0.033 0.000 2.427 36 V HA -0.056 4.064 4.120 0.001 0.000 0.248 36 V C 1.906 178.008 176.094 0.013 0.000 1.051 36 V CA 1.256 63.575 62.300 0.031 0.000 1.048 36 V CB -0.421 31.419 31.823 0.027 0.000 0.666 36 V HN 0.583 nan 8.190 nan 0.000 0.456 37 E N 0.885 121.085 120.200 -0.000 0.000 2.107 37 E HA -0.212 4.138 4.350 0.001 0.000 0.191 37 E C 2.183 178.783 176.600 -0.000 0.000 0.982 37 E CA 1.177 57.576 56.400 -0.003 0.000 0.809 37 E CB -0.094 29.600 29.700 -0.010 0.000 0.756 37 E HN 0.705 nan 8.360 nan 0.000 0.459 38 K N 0.188 120.589 120.400 0.001 0.000 2.585 38 K HA -0.068 4.252 4.320 0.001 0.000 0.194 38 K C 0.538 177.141 176.600 0.005 0.000 1.037 38 K CA 0.825 57.113 56.287 0.001 0.000 0.964 38 K CB 0.093 32.593 32.500 0.001 0.000 0.787 38 K HN -0.019 nan 8.250 nan 0.000 0.488 39 A N 0.585 123.410 122.820 0.009 0.000 2.643 39 A HA 0.147 4.467 4.320 0.001 0.000 0.295 39 A C 1.111 178.700 177.584 0.009 0.000 1.065 39 A CA -0.249 51.794 52.037 0.011 0.000 0.986 39 A CB 0.136 19.148 19.000 0.019 0.000 1.212 39 A HN 0.359 nan 8.150 nan 0.000 0.516 40 S N -0.950 114.753 115.700 0.005 0.000 2.402 40 S HA -0.173 4.297 4.470 0.001 0.000 0.229 40 S C 1.893 176.495 174.600 0.003 0.000 1.021 40 S CA 2.008 60.210 58.200 0.004 0.000 0.974 40 S CB -0.778 62.423 63.200 0.001 0.000 0.800 40 S HN 0.550 nan 8.310 nan 0.000 0.484 41 T N 1.926 116.480 114.554 0.001 0.000 2.746 41 T HA 0.027 4.378 4.350 0.001 0.000 0.267 41 T C 1.664 176.364 174.700 0.000 0.000 1.039 41 T CA 1.388 63.487 62.100 -0.001 0.000 1.142 41 T CB -0.638 68.228 68.868 -0.004 0.000 0.866 41 T HN 0.417 nan 8.240 nan 0.000 0.444 42 L N 0.649 121.874 121.223 0.003 0.000 2.017 42 L HA 0.012 4.352 4.340 0.001 0.000 0.208 42 L C 3.152 180.027 176.870 0.007 0.000 1.073 42 L CA 1.310 56.153 54.840 0.005 0.000 0.745 42 L CB -0.727 41.337 42.059 0.009 0.000 0.894 42 L HN 0.316 nan 8.230 nan 0.000 0.432 43 A N 0.039 122.864 122.820 0.009 0.000 1.892 43 A HA -0.292 4.029 4.320 0.001 0.000 0.218 43 A C 1.944 179.532 177.584 0.007 0.000 1.188 43 A CA 2.245 54.288 52.037 0.009 0.000 0.631 43 A CB -0.697 18.308 19.000 0.009 0.000 0.822 43 A HN 0.399 nan 8.150 nan 0.000 0.447 44 D N -0.533 119.870 120.400 0.005 0.000 2.116 44 D HA -0.193 4.447 4.640 0.001 0.000 0.193 44 D C 2.023 178.325 176.300 0.004 0.000 0.998 44 D CA 1.709 55.711 54.000 0.003 0.000 0.836 44 D CB -0.514 40.287 40.800 0.001 0.000 0.951 44 D HN 0.648 nan 8.370 nan 0.000 0.449 45 Q N -0.835 118.967 119.800 0.003 0.000 2.439 45 Q HA 0.042 4.383 4.340 0.001 0.000 0.211 45 Q C 1.147 177.151 176.000 0.007 0.000 0.978 45 Q CA 1.062 56.867 55.803 0.004 0.000 0.897 45 Q CB 0.161 28.901 28.738 0.002 0.000 0.956 45 Q HN 0.427 nan 8.270 nan 0.000 0.483 46 G N -0.667 108.138 108.800 0.008 0.000 2.148 46 G HA2 -0.198 3.762 3.960 0.001 0.000 0.203 46 G HA3 -0.198 3.762 3.960 0.001 0.000 0.203 46 G C -0.154 174.753 174.900 0.012 0.000 0.993 46 G CA -0.164 44.942 45.100 0.011 0.000 0.661 46 G HN 0.164 nan 8.290 nan 0.000 0.518 47 V N 1.322 121.243 119.914 0.012 0.000 2.461 47 V HA 0.426 4.546 4.120 0.001 0.000 0.275 47 V C 0.875 176.978 176.094 0.015 0.000 1.047 47 V CA -0.125 62.182 62.300 0.013 0.000 0.955 47 V CB 1.569 33.400 31.823 0.013 0.000 0.988 47 V HN 0.519 nan 8.190 nan 0.000 0.471 48 E N 4.744 124.952 120.200 0.014 0.000 2.417 48 E HA 0.227 4.578 4.350 0.001 0.000 0.261 48 E C -0.991 175.624 176.600 0.025 0.000 1.000 48 E CA -0.195 56.216 56.400 0.018 0.000 0.919 48 E CB 0.937 30.646 29.700 0.014 0.000 0.955 48 E HN 0.458 nan 8.360 nan 0.000 0.455 49 V N 5.932 125.863 119.914 0.028 0.000 2.459 49 V HA 0.477 4.598 4.120 0.001 0.000 0.295 49 V C 0.051 176.173 176.094 0.047 0.000 1.029 49 V CA -0.624 61.699 62.300 0.037 0.000 0.874 49 V CB 1.545 33.388 31.823 0.034 0.000 0.985 49 V HN 0.721 nan 8.190 nan 0.000 0.438 50 R N 1.794 122.329 120.500 0.058 0.000 2.686 50 R HA 0.418 4.758 4.340 0.001 0.000 0.286 50 R C -0.519 175.834 176.300 0.089 0.000 0.969 50 R CA -0.833 55.307 56.100 0.066 0.000 0.898 50 R CB 1.994 32.325 30.300 0.052 0.000 1.183 50 R HN 0.865 nan 8.270 nan 0.000 0.456 51 H N 1.071 120.141 119.070 -0.000 0.000 2.803 51 H HA 0.264 4.820 4.556 0.001 0.000 0.330 51 H C -0.727 174.590 175.328 -0.019 0.000 1.057 51 H CA 0.221 56.264 56.048 -0.007 0.000 1.458 51 H CB 0.916 30.670 29.762 -0.014 0.000 1.470 51 H HN 0.800 nan 8.280 nan 0.000 0.560 52 G N 4.236 112.768 108.800 -0.447 0.000 2.740 52 G HA2 0.189 4.150 3.960 0.001 0.000 0.296 52 G HA3 0.189 4.150 3.960 0.001 0.000 0.296 52 G C -1.788 172.904 174.900 -0.348 0.000 1.439 52 G CA -0.621 44.218 45.100 -0.434 0.000 1.066 52 G HN 0.661 nan 8.290 nan 0.000 0.527 53 D N 1.486 121.713 120.400 -0.288 0.000 2.686 53 D HA 0.190 4.831 4.640 0.001 0.000 0.249 53 D C 0.200 176.561 176.300 0.102 0.000 1.260 53 D CA -0.598 53.353 54.000 -0.082 0.000 0.910 53 D CB 1.308 42.073 40.800 -0.057 0.000 1.323 53 D HN 0.215 nan 8.370 nan 0.000 0.561 54 Y N 2.123 122.399 120.300 -0.040 0.000 2.365 54 Y HA -0.118 4.433 4.550 0.001 0.000 0.287 54 Y C 1.839 177.728 175.900 -0.019 0.000 1.162 54 Y CA 0.829 58.924 58.100 -0.008 0.000 1.260 54 Y CB -0.365 38.144 38.460 0.082 0.000 0.976 54 Y HN 0.461 nan 8.280 nan 0.000 0.548 55 N N 0.147 118.925 118.700 0.131 0.000 2.412 55 N HA -0.038 4.703 4.740 0.001 0.000 0.184 55 N C -0.145 175.381 175.510 0.026 0.000 1.101 55 N CA 0.429 53.514 53.050 0.059 0.000 0.881 55 N CB 0.114 38.625 38.487 0.041 0.000 0.969 55 N HN 0.467 nan 8.380 nan 0.000 0.459 56 Q N 0.336 120.142 119.800 0.011 0.000 2.607 56 Q HA 0.253 4.593 4.340 0.001 0.000 0.247 56 Q C -1.897 174.066 176.000 -0.061 0.000 1.033 56 Q CA -1.755 54.039 55.803 -0.015 0.000 0.769 56 Q CB 1.909 30.650 28.738 0.004 0.000 1.169 56 Q HN -0.034 nan 8.270 nan 0.000 0.508 57 P HA -0.284 nan 4.420 nan 0.000 0.217 57 P C 0.621 177.854 177.300 -0.112 0.000 1.158 57 P CA 1.557 64.603 63.100 -0.090 0.000 0.887 57 P CB 0.374 32.039 31.700 -0.058 0.000 0.792 58 E N -0.385 119.771 120.200 -0.074 0.000 2.085 58 E HA -0.179 4.172 4.350 0.001 0.000 0.194 58 E C 2.194 178.735 176.600 -0.098 0.000 0.994 58 E CA 1.760 58.120 56.400 -0.068 0.000 0.801 58 E CB -0.522 29.160 29.700 -0.030 0.000 0.743 58 E HN 0.372 nan 8.360 nan 0.000 0.453 59 S N 0.941 116.572 115.700 -0.114 0.000 2.382 59 S HA -0.124 4.346 4.470 0.001 0.000 0.228 59 S C 2.060 176.481 174.600 -0.298 0.000 1.027 59 S CA 0.791 58.887 58.200 -0.173 0.000 0.991 59 S CB -0.415 62.612 63.200 -0.288 0.000 0.823 59 S HN 0.177 nan 8.310 nan 0.000 0.469 60 L N 0.662 121.657 121.223 -0.379 0.000 2.179 60 L HA 0.007 4.347 4.340 0.001 0.000 0.208 60 L C 3.071 179.532 176.870 -0.683 0.000 1.096 60 L CA 1.008 55.416 54.840 -0.721 0.000 0.779 60 L CB -0.682 40.953 42.059 -0.706 0.000 0.922 60 L HN 0.334 nan 8.230 nan 0.000 0.443 61 Q N 0.487 120.091 119.800 -0.327 0.000 2.077 61 Q HA -0.236 4.104 4.340 0.001 0.000 0.206 61 Q C 2.208 178.136 176.000 -0.121 0.000 0.989 61 Q CA 1.748 57.452 55.803 -0.164 0.000 0.853 61 Q CB -0.033 28.650 28.738 -0.092 0.000 0.907 61 Q HN 0.461 nan 8.270 nan 0.000 0.418 62 K N -0.164 120.160 120.400 -0.127 0.000 2.103 62 K HA -0.004 4.317 4.320 0.001 0.000 0.204 62 K C 2.114 178.676 176.600 -0.064 0.000 1.052 62 K CA 0.936 57.183 56.287 -0.066 0.000 0.945 62 K CB -0.094 32.382 32.500 -0.040 0.000 0.722 62 K HN 0.118 nan 8.250 nan 0.000 0.443 63 A N 1.194 123.919 122.820 -0.158 0.000 1.933 63 A HA -0.115 4.206 4.320 0.001 0.000 0.218 63 A C 1.525 179.173 177.584 0.107 0.000 1.175 63 A CA 1.268 53.243 52.037 -0.102 0.000 0.628 63 A CB -0.418 18.429 19.000 -0.254 0.000 0.814 63 A HN 0.178 nan 8.150 nan 0.000 0.444 64 F N -0.143 119.786 119.950 -0.035 0.000 2.765 64 F HA 0.441 4.968 4.527 0.001 0.000 0.302 64 F C 1.434 177.218 175.800 -0.026 0.000 1.111 64 F CA -0.835 57.143 58.000 -0.037 0.000 1.359 64 F CB -1.108 37.859 39.000 -0.054 0.000 1.097 64 F HN 0.160 nan 8.300 nan 0.000 0.577 65 A N 0.327 123.229 122.820 0.137 0.000 2.545 65 A HA 0.397 4.717 4.320 0.001 0.000 0.253 65 A C 1.632 179.255 177.584 0.065 0.000 1.074 65 A CA 0.869 52.953 52.037 0.078 0.000 0.760 65 A CB -0.849 18.175 19.000 0.040 0.000 1.005 65 A HN 0.927 nan 8.150 nan 0.000 0.506 66 G N 0.974 109.806 108.800 0.054 0.000 2.184 66 G HA2 -0.104 3.856 3.960 0.001 0.000 0.264 66 G HA3 -0.104 3.856 3.960 0.001 0.000 0.264 66 G C 0.594 175.505 174.900 0.019 0.000 0.975 66 G CA 0.716 45.837 45.100 0.036 0.000 0.642 66 G HN 2.371 nan 8.290 nan 0.000 0.536 67 V N -0.434 119.491 119.914 0.017 0.000 2.614 67 V HA 0.766 4.887 4.120 0.001 0.000 0.291 67 V C 1.223 177.294 176.094 -0.038 0.000 1.049 67 V CA 1.094 63.372 62.300 -0.036 0.000 1.038 67 V CB 1.438 33.236 31.823 -0.043 0.000 0.980 67 V HN 0.348 nan 8.190 nan 0.000 0.481 68 S N 4.081 119.734 115.700 -0.078 0.000 2.327 68 S HA 0.162 4.633 4.470 0.001 0.000 0.213 68 S C 0.595 175.214 174.600 0.031 0.000 1.032 68 S CA 0.796 59.006 58.200 0.016 0.000 0.960 68 S CB -0.159 63.111 63.200 0.117 0.000 0.900 68 S HN 0.851 nan 8.310 nan 0.000 0.469 69 K N 1.289 121.672 120.400 -0.028 0.000 2.307 69 K HA 0.496 4.816 4.320 0.001 0.000 0.263 69 K C -1.490 175.097 176.600 -0.022 0.000 0.973 69 K CA -0.458 55.856 56.287 0.046 0.000 0.846 69 K CB 1.869 34.423 32.500 0.089 0.000 1.100 69 K HN 0.062 nan 8.250 nan 0.000 0.438 70 L N 4.400 125.609 121.223 -0.023 0.000 2.313 70 L HA 0.378 4.719 4.340 0.001 0.000 0.283 70 L C -1.332 175.556 176.870 0.030 0.000 1.013 70 L CA -0.891 53.896 54.840 -0.089 0.000 0.816 70 L CB 1.135 43.007 42.059 -0.312 0.000 1.236 70 L HN 0.517 nan 8.230 nan 0.000 0.419 71 L N 6.267 127.530 121.223 0.066 0.000 2.257 71 L HA 0.451 4.791 4.340 0.001 0.000 0.290 71 L C -1.242 175.759 176.870 0.218 0.000 1.044 71 L CA -0.001 54.923 54.840 0.140 0.000 0.810 71 L CB 0.714 42.841 42.059 0.114 0.000 1.193 71 L HN 0.585 nan 8.230 nan 0.000 0.425 72 F N 7.293 127.286 119.950 0.072 0.000 2.334 72 F HA 0.505 5.033 4.527 0.001 0.000 0.367 72 F C -0.520 175.370 175.800 0.149 0.000 1.115 72 F CA -1.680 56.390 58.000 0.116 0.000 1.116 72 F CB 0.199 39.268 39.000 0.115 0.000 1.230 72 F HN 0.327 nan 8.300 nan 0.000 0.484 73 I N 5.559 126.404 120.570 0.458 0.000 2.385 73 I HA 0.195 4.365 4.170 0.001 0.000 0.294 73 I C 0.468 176.749 176.117 0.274 0.000 0.988 73 I CA -0.634 60.783 61.300 0.195 0.000 1.265 73 I CB 1.576 39.696 38.000 0.200 0.000 1.388 73 I HN 0.586 nan 8.210 nan 0.000 0.480 74 S N 4.057 119.797 115.700 0.067 0.000 2.584 74 S HA 0.277 4.748 4.470 0.001 0.000 0.270 74 S C 0.462 175.349 174.600 0.479 0.000 1.346 74 S CA -0.853 57.523 58.200 0.293 0.000 1.018 74 S CB 0.904 64.313 63.200 0.349 0.000 0.899 74 S HN 0.796 nan 8.310 nan 0.000 0.542 75 G N 1.183 110.442 108.800 0.765 0.000 2.441 75 G HA2 0.393 4.353 3.960 0.001 0.000 0.243 75 G HA3 0.393 4.353 3.960 0.001 0.000 0.243 75 G C -1.206 173.790 174.900 0.160 0.000 1.281 75 G CA -1.244 44.112 45.100 0.428 0.000 0.854 75 G HN 0.636 nan 8.290 nan 0.000 0.560 76 P HA -0.043 nan 4.420 nan 0.000 0.236 76 P C 0.625 177.759 177.300 -0.277 0.000 1.177 76 P CA 0.193 63.224 63.100 -0.115 0.000 0.773 76 P CB 0.152 31.798 31.700 -0.091 0.000 0.878 77 H N -0.294 118.656 119.070 -0.200 0.000 2.983 77 H HA -0.082 4.474 4.556 0.001 0.000 0.361 77 H C 0.145 175.304 175.328 -0.281 0.000 1.145 77 H CA 0.909 56.849 56.048 -0.181 0.000 1.404 77 H CB 0.556 30.284 29.762 -0.057 0.000 1.356 77 H HN 0.016 nan 8.280 nan 0.000 0.612 78 Y N 0.058 120.349 120.300 -0.016 0.000 2.507 78 Y HA 0.020 4.571 4.550 0.001 0.000 0.254 78 Y C 0.549 176.535 175.900 0.144 0.000 1.171 78 Y CA -0.360 57.777 58.100 0.062 0.000 1.238 78 Y CB 0.367 38.844 38.460 0.028 0.000 1.148 78 Y HN 0.476 nan 8.280 nan 0.000 0.525 79 D N 0.348 121.028 120.400 0.466 0.000 2.453 79 D HA 0.038 4.679 4.640 0.001 0.000 0.223 79 D C 0.741 177.108 176.300 0.112 0.000 1.183 79 D CA 0.209 54.372 54.000 0.272 0.000 0.933 79 D CB 0.170 41.117 40.800 0.246 0.000 1.038 79 D HN 0.082 nan 8.370 nan 0.000 0.513 80 N N 1.677 120.425 118.700 0.081 0.000 2.137 80 N HA -0.151 4.589 4.740 0.001 0.000 0.190 80 N C 1.348 176.841 175.510 -0.028 0.000 1.017 80 N CA 1.251 54.306 53.050 0.008 0.000 0.859 80 N CB -0.046 38.454 38.487 0.022 0.000 1.002 80 N HN 0.411 nan 8.380 nan 0.000 0.428 81 T N 1.308 115.858 114.554 -0.007 0.000 2.857 81 T HA -0.026 4.325 4.350 0.001 0.000 0.266 81 T C 1.972 176.643 174.700 -0.048 0.000 1.048 81 T CA 0.275 62.363 62.100 -0.021 0.000 1.139 81 T CB -0.255 68.611 68.868 -0.004 0.000 0.874 81 T HN 0.100 nan 8.240 nan 0.000 0.455 82 L N 1.202 122.386 121.223 -0.065 0.000 2.042 82 L HA -0.020 4.320 4.340 0.001 0.000 0.210 82 L C 2.030 178.828 176.870 -0.119 0.000 1.076 82 L CA 1.469 56.243 54.840 -0.110 0.000 0.749 82 L CB -0.863 41.066 42.059 -0.217 0.000 0.893 82 L HN 0.092 nan 8.230 nan 0.000 0.432 83 L N -0.351 120.785 121.223 -0.146 0.000 2.043 83 L HA -0.249 4.091 4.340 0.001 0.000 0.212 83 L C 2.495 179.173 176.870 -0.321 0.000 1.075 83 L CA 1.877 56.553 54.840 -0.273 0.000 0.752 83 L CB -0.927 40.932 42.059 -0.334 0.000 0.891 83 L HN 0.314 nan 8.230 nan 0.000 0.432 84 I N -1.758 118.707 120.570 -0.176 0.000 2.127 84 I HA -0.326 3.845 4.170 0.001 0.000 0.241 84 I C 2.374 178.484 176.117 -0.012 0.000 1.075 84 I CA 1.025 62.278 61.300 -0.078 0.000 1.334 84 I CB -0.284 37.690 38.000 -0.043 0.000 1.040 84 I HN 0.010 nan 8.210 nan 0.000 0.405 85 V N 0.309 120.211 119.914 -0.021 0.000 2.282 85 V HA -0.359 3.761 4.120 0.001 0.000 0.249 85 V C 2.415 178.527 176.094 0.029 0.000 1.057 85 V CA 2.017 64.317 62.300 -0.001 0.000 1.032 85 V CB -0.804 31.010 31.823 -0.014 0.000 0.645 85 V HN 0.494 nan 8.190 nan 0.000 0.447 86 Q N -1.083 118.746 119.800 0.048 0.000 2.084 86 Q HA -0.215 4.126 4.340 0.001 0.000 0.202 86 Q C 2.209 178.309 176.000 0.165 0.000 0.978 86 Q CA 1.958 57.844 55.803 0.138 0.000 0.844 86 Q CB -0.286 28.608 28.738 0.259 0.000 0.898 86 Q HN 0.765 nan 8.270 nan 0.000 0.426 87 H N -0.303 118.809 119.070 0.070 0.000 2.353 87 H HA -0.070 4.486 4.556 0.001 0.000 0.300 87 H C 2.169 177.503 175.328 0.011 0.000 1.090 87 H CA 0.502 56.630 56.048 0.134 0.000 1.327 87 H CB 0.112 30.001 29.762 0.212 0.000 1.383 87 H HN 0.315 nan 8.280 nan 0.000 0.508 88 A N 1.561 124.456 122.820 0.126 0.000 1.908 88 A HA -0.214 4.106 4.320 0.001 0.000 0.218 88 A C 2.095 179.669 177.584 -0.016 0.000 1.181 88 A CA 1.647 53.708 52.037 0.040 0.000 0.627 88 A CB -0.310 18.706 19.000 0.027 0.000 0.818 88 A HN 0.419 nan 8.150 nan 0.000 0.445 89 N N 0.182 118.863 118.700 -0.032 0.000 2.166 89 N HA -0.120 4.621 4.740 0.001 0.000 0.186 89 N C 1.661 177.088 175.510 -0.138 0.000 1.019 89 N CA 1.577 54.585 53.050 -0.071 0.000 0.856 89 N CB -0.548 37.902 38.487 -0.062 0.000 0.993 89 N HN 0.291 nan 8.380 nan 0.000 0.426 90 V N 0.709 120.467 119.914 -0.261 0.000 2.427 90 V HA -0.124 3.997 4.120 0.001 0.000 0.248 90 V C 2.403 178.341 176.094 -0.260 0.000 1.051 90 V CA 0.966 63.018 62.300 -0.413 0.000 1.048 90 V CB -0.342 30.800 31.823 -1.134 0.000 0.666 90 V HN 0.052 nan 8.190 nan 0.000 0.456 91 V N 0.064 119.851 119.914 -0.211 0.000 2.307 91 V HA -0.261 3.860 4.120 0.001 0.000 0.245 91 V C 2.403 178.472 176.094 -0.042 0.000 1.045 91 V CA 2.360 64.598 62.300 -0.103 0.000 1.024 91 V CB -0.604 31.210 31.823 -0.015 0.000 0.651 91 V HN 0.568 nan 8.190 nan 0.000 0.449 92 K N 0.455 120.836 120.400 -0.031 0.000 2.057 92 K HA -0.150 4.171 4.320 0.001 0.000 0.207 92 K C 2.170 178.776 176.600 0.010 0.000 1.049 92 K CA 1.554 57.835 56.287 -0.010 0.000 0.931 92 K CB -0.352 32.139 32.500 -0.016 0.000 0.714 92 K HN 0.395 nan 8.250 nan 0.000 0.440 93 A N 1.013 123.842 122.820 0.015 0.000 1.933 93 A HA -0.089 4.232 4.320 0.001 0.000 0.218 93 A C 2.311 180.032 177.584 0.227 0.000 1.175 93 A CA 1.794 53.868 52.037 0.061 0.000 0.628 93 A CB -0.763 18.193 19.000 -0.073 0.000 0.814 93 A HN 0.503 nan 8.150 nan 0.000 0.444 94 A N -0.443 122.516 122.820 0.232 0.000 1.902 94 A HA -0.157 4.163 4.320 0.001 0.000 0.217 94 A C 2.285 179.888 177.584 0.032 0.000 1.181 94 A CA 1.668 53.748 52.037 0.071 0.000 0.623 94 A CB -0.485 18.419 19.000 -0.159 0.000 0.818 94 A HN 0.416 nan 8.150 nan 0.000 0.443 95 R N 0.309 120.823 120.500 0.024 0.000 2.062 95 R HA -0.143 4.197 4.340 0.001 0.000 0.231 95 R C 1.392 177.708 176.300 0.027 0.000 1.136 95 R CA 2.088 58.198 56.100 0.017 0.000 0.948 95 R CB -0.908 29.399 30.300 0.013 0.000 0.845 95 R HN 0.460 nan 8.270 nan 0.000 0.430 96 D N 0.448 120.867 120.400 0.033 0.000 2.123 96 D HA -0.143 4.497 4.640 0.001 0.000 0.196 96 D C 1.501 177.826 176.300 0.040 0.000 0.992 96 D CA 1.731 55.749 54.000 0.030 0.000 0.833 96 D CB -0.229 40.583 40.800 0.021 0.000 0.954 96 D HN 0.383 nan 8.370 nan 0.000 0.455 97 A N -0.238 122.622 122.820 0.067 0.000 2.208 97 A HA 0.363 4.683 4.320 0.001 0.000 0.209 97 A C 1.675 179.291 177.584 0.054 0.000 1.161 97 A CA 1.023 53.106 52.037 0.077 0.000 0.782 97 A CB -0.324 18.766 19.000 0.149 0.000 0.816 97 A HN 0.255 nan 8.150 nan 0.000 0.477 98 G N -0.545 108.278 108.800 0.038 0.000 2.246 98 G HA2 -0.182 3.778 3.960 0.001 0.000 0.273 98 G HA3 -0.182 3.778 3.960 0.001 0.000 0.273 98 G C 0.188 175.101 174.900 0.022 0.000 1.055 98 G CA 0.184 45.301 45.100 0.028 0.000 0.851 98 G HN 0.733 nan 8.290 nan 0.000 0.500 99 V N 0.356 120.271 119.914 0.002 0.000 2.694 99 V HA 0.052 4.172 4.120 0.001 0.000 0.306 99 V C 1.696 177.794 176.094 0.007 0.000 1.054 99 V CA 0.893 63.179 62.300 -0.023 0.000 1.161 99 V CB 1.126 32.883 31.823 -0.110 0.000 0.916 99 V HN 0.422 nan 8.190 nan 0.000 0.490 100 K N 2.752 123.178 120.400 0.043 0.000 2.323 100 K HA 0.138 4.458 4.320 0.001 0.000 0.197 100 K C 0.527 177.203 176.600 0.126 0.000 1.043 100 K CA 0.595 56.929 56.287 0.079 0.000 0.997 100 K CB 0.209 32.772 32.500 0.106 0.000 0.807 100 K HN 0.744 nan 8.250 nan 0.000 0.497 101 H N -0.384 118.691 119.070 0.009 0.000 3.099 101 H HA 0.257 4.814 4.556 0.001 0.000 0.342 101 H C -1.705 173.628 175.328 0.009 0.000 1.054 101 H CA -0.486 55.569 56.048 0.012 0.000 1.328 101 H CB 1.460 31.240 29.762 0.030 0.000 1.876 101 H HN -0.105 nan 8.280 nan 0.000 0.495 102 I N 3.985 124.369 120.570 -0.309 0.000 2.410 102 I HA 0.458 4.629 4.170 0.001 0.000 0.286 102 I C -0.810 175.283 176.117 -0.041 0.000 1.009 102 I CA -0.258 60.992 61.300 -0.083 0.000 1.111 102 I CB 0.997 38.977 38.000 -0.033 0.000 1.262 102 I HN 0.669 nan 8.210 nan 0.000 0.443 103 A N 7.522 130.424 122.820 0.137 0.000 2.304 103 A HA 0.556 4.877 4.320 0.001 0.000 0.323 103 A C -1.697 176.045 177.584 0.262 0.000 1.195 103 A CA -0.388 51.765 52.037 0.193 0.000 0.826 103 A CB 0.808 19.928 19.000 0.201 0.000 1.184 103 A HN 0.653 nan 8.150 nan 0.000 0.496 104 Y N 2.013 122.403 120.300 0.149 0.000 2.409 104 Y HA 0.531 5.081 4.550 0.001 0.000 0.343 104 Y C 0.387 176.280 175.900 -0.011 0.000 0.973 104 Y CA -0.570 57.535 58.100 0.008 0.000 1.064 104 Y CB 1.909 40.355 38.460 -0.024 0.000 1.207 104 Y HN 0.679 nan 8.280 nan 0.000 0.452 105 T N 2.932 116.942 114.554 -0.908 0.000 2.794 105 T HA 0.629 4.980 4.350 0.001 0.000 0.304 105 T C 0.534 174.565 174.700 -1.115 0.000 0.973 105 T CA -0.092 61.599 62.100 -0.681 0.000 0.972 105 T CB 0.277 68.927 68.868 -0.363 0.000 0.952 105 T HN 0.862 nan 8.240 nan 0.000 0.509 106 G N 1.691 110.064 108.800 -0.710 0.000 2.882 106 G HA2 0.509 4.470 3.960 0.001 0.000 0.164 106 G HA3 0.509 4.470 3.960 0.001 0.000 0.164 106 G C -1.471 173.059 174.900 -0.616 0.000 1.429 106 G CA -0.890 43.829 45.100 -0.635 0.000 1.059 106 G HN 0.718 nan 8.290 nan 0.000 0.581 107 Y N 0.368 120.331 120.300 -0.562 0.000 2.386 107 Y HA 0.616 5.167 4.550 0.001 0.000 0.334 107 Y C 0.245 176.016 175.900 -0.215 0.000 1.002 107 Y CA -1.263 56.607 58.100 -0.383 0.000 1.068 107 Y CB 1.161 39.433 38.460 -0.313 0.000 1.203 107 Y HN 0.759 nan 8.280 nan 0.000 0.443 108 A N 4.852 127.351 122.820 -0.536 0.000 2.561 108 A HA 0.232 4.552 4.320 0.001 0.000 0.234 108 A C -0.017 177.192 177.584 -0.625 0.000 1.055 108 A CA 0.461 52.125 52.037 -0.622 0.000 0.756 108 A CB -0.820 17.869 19.000 -0.518 0.000 0.986 108 A HN 0.980 nan 8.150 nan 0.000 0.505 109 F N -0.360 119.441 119.950 -0.248 0.000 3.048 109 F HA -0.323 4.205 4.527 0.001 0.000 0.269 109 F C 1.691 177.389 175.800 -0.171 0.000 0.960 109 F CA 0.646 58.538 58.000 -0.180 0.000 0.909 109 F CB -2.003 36.899 39.000 -0.164 0.000 0.837 109 F HN 0.786 nan 8.300 nan 0.000 0.768 110 A N -0.461 122.334 122.820 -0.041 0.000 1.908 110 A HA -0.221 4.100 4.320 0.001 0.000 0.218 110 A C 2.053 179.721 177.584 0.140 0.000 1.181 110 A CA 2.027 54.113 52.037 0.082 0.000 0.627 110 A CB -0.346 18.729 19.000 0.125 0.000 0.818 110 A HN 0.504 nan 8.150 nan 0.000 0.445 111 E N -0.081 120.190 120.200 0.118 0.000 2.265 111 E HA -0.121 4.230 4.350 0.001 0.000 0.196 111 E C 1.585 178.257 176.600 0.120 0.000 0.996 111 E CA 1.361 57.838 56.400 0.127 0.000 0.832 111 E CB -0.150 29.614 29.700 0.107 0.000 0.756 111 E HN 0.720 nan 8.360 nan 0.000 0.491 112 E N -0.224 120.043 120.200 0.113 0.000 2.452 112 E HA 0.120 4.470 4.350 0.001 0.000 0.197 112 E C 0.276 176.926 176.600 0.084 0.000 1.022 112 E CA 0.016 56.463 56.400 0.078 0.000 0.890 112 E CB 0.439 30.162 29.700 0.037 0.000 0.918 112 E HN -0.023 nan 8.360 nan 0.000 0.496 113 S N 0.312 116.085 115.700 0.121 0.000 2.572 113 S HA 0.091 4.561 4.470 0.001 0.000 0.279 113 S C 1.007 175.665 174.600 0.096 0.000 1.341 113 S CA -0.279 58.012 58.200 0.151 0.000 1.043 113 S CB 0.322 63.705 63.200 0.306 0.000 0.887 113 S HN 0.355 nan 8.310 nan 0.000 0.516 114 I N 3.048 123.660 120.570 0.070 0.000 4.082 114 I HA 0.421 4.591 4.170 0.001 0.000 0.337 114 I C 0.409 176.513 176.117 -0.022 0.000 1.352 114 I CA -0.506 60.809 61.300 0.026 0.000 1.097 114 I CB 0.011 38.032 38.000 0.035 0.000 1.048 114 I HN 0.550 nan 8.210 nan 0.000 0.393 115 I N -0.985 119.573 120.570 -0.020 0.000 2.499 115 I HA 0.450 4.620 4.170 0.001 0.000 0.296 115 I C -1.793 174.215 176.117 -0.183 0.000 0.992 115 I CA -1.982 59.273 61.300 -0.076 0.000 1.297 115 I CB 1.021 38.978 38.000 -0.071 0.000 1.410 115 I HN -0.237 nan 8.210 nan 0.000 0.507 116 P HA -0.180 nan 4.420 nan 0.000 0.216 116 P C 1.680 178.868 177.300 -0.187 0.000 1.153 116 P CA 0.971 63.956 63.100 -0.192 0.000 0.858 116 P CB 0.077 31.735 31.700 -0.070 0.000 0.789 117 L N -0.496 120.633 121.223 -0.156 0.000 2.187 117 L HA -0.145 4.195 4.340 0.001 0.000 0.213 117 L C 2.229 179.048 176.870 -0.086 0.000 1.100 117 L CA 1.671 56.427 54.840 -0.140 0.000 0.765 117 L CB -1.613 40.346 42.059 -0.166 0.000 0.904 117 L HN -0.099 nan 8.230 nan 0.000 0.437 118 A N -1.605 121.172 122.820 -0.072 0.000 1.972 118 A HA -0.255 4.065 4.320 0.001 0.000 0.219 118 A C 2.096 179.792 177.584 0.187 0.000 1.169 118 A CA 1.816 53.945 52.037 0.154 0.000 0.635 118 A CB -0.923 18.189 19.000 0.185 0.000 0.810 118 A HN 0.678 nan 8.150 nan 0.000 0.446 119 H N -1.411 117.701 119.070 0.071 0.000 2.423 119 H HA -0.050 4.506 4.556 0.001 0.000 0.297 119 H C 2.067 177.404 175.328 0.016 0.000 1.075 119 H CA 0.800 56.877 56.048 0.049 0.000 1.342 119 H CB 0.074 29.852 29.762 0.027 0.000 1.395 119 H HN 0.319 nan 8.280 nan 0.000 0.530 120 V N 0.918 120.866 119.914 0.056 0.000 2.261 120 V HA -0.284 3.837 4.120 0.001 0.000 0.246 120 V C 2.230 178.308 176.094 -0.028 0.000 1.047 120 V CA 1.858 64.114 62.300 -0.073 0.000 1.015 120 V CB -0.472 31.193 31.823 -0.263 0.000 0.642 120 V HN 0.592 nan 8.190 nan 0.000 0.446 121 H N -0.826 118.331 119.070 0.145 0.000 2.353 121 H HA -0.093 4.463 4.556 0.001 0.000 0.300 121 H C 2.278 177.623 175.328 0.027 0.000 1.090 121 H CA 1.470 57.621 56.048 0.173 0.000 1.327 121 H CB -0.346 29.527 29.762 0.186 0.000 1.383 121 H HN 0.210 nan 8.280 nan 0.000 0.508 122 L N 0.887 122.210 121.223 0.167 0.000 2.013 122 L HA -0.159 4.181 4.340 0.001 0.000 0.212 122 L C 2.727 179.649 176.870 0.087 0.000 1.073 122 L CA 1.787 56.677 54.840 0.084 0.000 0.753 122 L CB -1.410 40.762 42.059 0.188 0.000 0.890 122 L HN 0.220 nan 8.230 nan 0.000 0.432 123 A N -1.841 121.041 122.820 0.102 0.000 1.898 123 A HA -0.180 4.141 4.320 0.001 0.000 0.216 123 A C 2.327 179.927 177.584 0.027 0.000 1.181 123 A CA 2.117 54.212 52.037 0.097 0.000 0.620 123 A CB -0.852 18.180 19.000 0.053 0.000 0.819 123 A HN 0.446 nan 8.150 nan 0.000 0.442 124 T N 0.029 114.542 114.554 -0.069 0.000 2.708 124 T HA -0.138 4.212 4.350 0.001 0.000 0.266 124 T C 1.755 176.210 174.700 -0.409 0.000 1.037 124 T CA 1.574 63.521 62.100 -0.255 0.000 1.146 124 T CB -0.309 68.228 68.868 -0.553 0.000 0.865 124 T HN 0.634 nan 8.240 nan 0.000 0.435 125 E N 0.106 119.975 120.200 -0.553 0.000 2.086 125 E HA -0.193 4.158 4.350 0.001 0.000 0.200 125 E C 2.036 178.369 176.600 -0.444 0.000 1.012 125 E CA 1.499 57.396 56.400 -0.837 0.000 0.812 125 E CB -0.309 28.654 29.700 -1.228 0.000 0.743 125 E HN 0.560 nan 8.360 nan 0.000 0.453 126 Y N 0.366 120.543 120.300 -0.205 0.000 2.181 126 Y HA -0.192 4.358 4.550 0.001 0.000 0.288 126 Y C 2.392 178.250 175.900 -0.069 0.000 1.146 126 Y CA 1.046 59.084 58.100 -0.105 0.000 1.164 126 Y CB -0.636 37.778 38.460 -0.077 0.000 0.982 126 Y HN 0.053 nan 8.280 nan 0.000 0.515 127 A N 0.242 123.104 122.820 0.070 0.000 1.883 127 A HA -0.213 4.107 4.320 0.001 0.000 0.217 127 A C 2.272 179.873 177.584 0.029 0.000 1.186 127 A CA 2.062 54.123 52.037 0.039 0.000 0.624 127 A CB -1.138 17.875 19.000 0.022 0.000 0.822 127 A HN 0.471 nan 8.150 nan 0.000 0.444 128 I N -0.871 119.703 120.570 0.008 0.000 2.226 128 I HA -0.283 3.888 4.170 0.001 0.000 0.245 128 I C 2.698 178.840 176.117 0.041 0.000 1.100 128 I CA 1.387 62.716 61.300 0.049 0.000 1.374 128 I CB -0.340 37.737 38.000 0.130 0.000 1.057 128 I HN 0.295 nan 8.210 nan 0.000 0.413 129 R N 0.256 120.767 120.500 0.019 0.000 2.133 129 R HA -0.223 4.118 4.340 0.001 0.000 0.247 129 R C 2.300 178.633 176.300 0.056 0.000 1.151 129 R CA 2.119 58.227 56.100 0.014 0.000 0.971 129 R CB -0.944 29.361 30.300 0.009 0.000 0.866 129 R HN 0.550 nan 8.270 nan 0.000 0.447 130 T N -1.984 112.605 114.554 0.059 0.000 3.035 130 T HA -0.083 4.268 4.350 0.001 0.000 0.268 130 T C 1.902 176.625 174.700 0.040 0.000 1.109 130 T CA 1.412 63.543 62.100 0.051 0.000 1.119 130 T CB -0.252 68.643 68.868 0.044 0.000 0.900 130 T HN 0.392 nan 8.240 nan 0.000 0.503 131 T N -0.723 113.853 114.554 0.038 0.000 3.067 131 T HA 0.083 4.433 4.350 0.001 0.000 0.261 131 T C 1.228 175.947 174.700 0.032 0.000 1.110 131 T CA 0.521 62.639 62.100 0.029 0.000 1.113 131 T CB -0.480 68.402 68.868 0.023 0.000 0.917 131 T HN 0.418 nan 8.240 nan 0.000 0.499 132 N N 0.581 119.308 118.700 0.046 0.000 2.815 132 N HA -0.133 4.607 4.740 0.001 0.000 0.247 132 N C -0.397 175.136 175.510 0.038 0.000 1.030 132 N CA 0.884 53.963 53.050 0.049 0.000 0.881 132 N CB -1.828 36.681 38.487 0.036 0.000 1.134 132 N HN 0.578 nan 8.380 nan 0.000 0.582 133 I N 2.247 122.835 120.570 0.029 0.000 2.556 133 I HA 0.079 4.249 4.170 0.001 0.000 0.284 133 I C -1.717 174.387 176.117 -0.023 0.000 1.114 133 I CA -1.251 60.050 61.300 0.001 0.000 1.418 133 I CB 0.212 38.202 38.000 -0.017 0.000 1.394 133 I HN -0.226 nan 8.210 nan 0.000 0.552 134 P HA -0.070 nan 4.420 nan 0.000 0.261 134 P C -1.262 175.756 177.300 -0.470 0.000 1.173 134 P CA 0.587 63.574 63.100 -0.189 0.000 0.760 134 P CB 0.058 31.756 31.700 -0.002 0.000 0.783 135 Y N -0.175 119.835 120.300 -0.484 0.000 2.602 135 Y HA 0.834 5.384 4.550 0.001 0.000 0.342 135 Y C -0.612 174.971 175.900 -0.528 0.000 1.029 135 Y CA -1.217 56.501 58.100 -0.637 0.000 1.080 135 Y CB 0.970 39.010 38.460 -0.699 0.000 1.284 135 Y HN 0.117 nan 8.280 nan 0.000 0.485 136 T N 3.119 117.563 114.554 -0.182 0.000 2.881 136 T HA 0.418 4.769 4.350 0.001 0.000 0.291 136 T C -1.286 173.452 174.700 0.063 0.000 0.990 136 T CA -0.471 61.604 62.100 -0.042 0.000 0.976 136 T CB 0.073 69.044 68.868 0.171 0.000 0.970 136 T HN 0.556 nan 8.240 nan 0.000 0.438 137 F N 3.351 123.409 119.950 0.179 0.000 2.368 137 F HA 0.340 4.867 4.527 0.001 0.000 0.362 137 F C 0.544 176.363 175.800 0.030 0.000 1.137 137 F CA -1.028 57.023 58.000 0.085 0.000 1.161 137 F CB 0.295 39.310 39.000 0.025 0.000 1.265 137 F HN 0.271 nan 8.300 nan 0.000 0.530 138 L N 5.607 126.952 121.223 0.203 0.000 2.375 138 L HA 0.280 4.621 4.340 0.001 0.000 0.276 138 L C 0.314 177.178 176.870 -0.011 0.000 1.162 138 L CA -0.142 54.759 54.840 0.101 0.000 0.991 138 L CB -0.262 41.831 42.059 0.058 0.000 1.315 138 L HN 0.470 nan 8.230 nan 0.000 0.431 139 R N 2.191 122.679 120.500 -0.021 0.000 2.325 139 R HA 0.166 4.506 4.340 0.001 0.000 0.323 139 R C -0.366 175.849 176.300 -0.142 0.000 1.177 139 R CA -0.538 55.483 56.100 -0.132 0.000 1.018 139 R CB 0.064 30.254 30.300 -0.184 0.000 1.070 139 R HN 0.451 nan 8.270 nan 0.000 0.495 140 N N 1.580 120.209 118.700 -0.117 0.000 2.530 140 N HA 0.114 4.854 4.740 0.001 0.000 0.273 140 N C 0.113 175.611 175.510 -0.019 0.000 1.173 140 N CA -0.057 52.972 53.050 -0.036 0.000 0.967 140 N CB 1.104 39.611 38.487 0.033 0.000 1.109 140 N HN 0.533 nan 8.380 nan 0.000 0.453 141 A N 1.939 124.773 122.820 0.023 0.000 2.429 141 A HA 0.176 4.496 4.320 0.001 0.000 0.242 141 A C 0.585 178.254 177.584 0.142 0.000 1.088 141 A CA -0.364 51.719 52.037 0.076 0.000 0.784 141 A CB -0.110 18.959 19.000 0.114 0.000 1.038 141 A HN 0.689 nan 8.150 nan 0.000 0.501 142 L N 0.618 121.963 121.223 0.203 0.000 2.554 142 L HA -0.075 4.266 4.340 0.001 0.000 0.293 142 L C -0.383 176.658 176.870 0.285 0.000 1.252 142 L CA 0.126 55.049 54.840 0.139 0.000 0.862 142 L CB -0.113 42.108 42.059 0.270 0.000 1.113 142 L HN 0.576 nan 8.230 nan 0.000 0.510 143 Y N 1.386 121.804 120.300 0.197 0.000 2.359 143 Y HA 0.024 4.575 4.550 0.001 0.000 0.330 143 Y C 1.680 177.805 175.900 0.376 0.000 1.143 143 Y CA -0.752 57.486 58.100 0.229 0.000 1.318 143 Y CB 0.595 39.161 38.460 0.176 0.000 1.234 143 Y HN 0.585 nan 8.280 nan 0.000 0.522 144 T N 1.176 116.043 114.554 0.522 0.000 2.788 144 T HA -0.166 4.184 4.350 0.001 0.000 0.268 144 T C 1.245 176.230 174.700 0.476 0.000 1.044 144 T CA 1.794 64.216 62.100 0.536 0.000 1.139 144 T CB -0.162 68.900 68.868 0.322 0.000 0.867 144 T HN 0.735 nan 8.240 nan 0.000 0.454 145 D N 0.233 120.829 120.400 0.327 0.000 2.371 145 D HA -0.078 4.563 4.640 0.001 0.000 0.221 145 D C 1.778 178.218 176.300 0.233 0.000 0.986 145 D CA 0.292 54.427 54.000 0.226 0.000 0.899 145 D CB -0.404 40.469 40.800 0.122 0.000 0.902 145 D HN 0.401 nan 8.370 nan 0.000 0.530 146 F N 0.837 120.838 119.950 0.085 0.000 2.293 146 F HA -0.076 4.451 4.527 0.001 0.000 0.300 146 F C 1.252 176.880 175.800 -0.287 0.000 1.086 146 F CA 1.170 59.068 58.000 -0.170 0.000 1.375 146 F CB 0.007 38.754 39.000 -0.422 0.000 1.045 146 F HN -0.186 nan 8.300 nan 0.000 0.516 147 F N -1.472 118.713 119.950 0.391 0.000 2.602 147 F HA 0.252 4.779 4.527 0.001 0.000 0.284 147 F C 0.477 176.402 175.800 0.209 0.000 1.111 147 F CA -0.044 58.178 58.000 0.371 0.000 1.405 147 F CB -0.288 39.092 39.000 0.634 0.000 1.121 147 F HN -0.456 nan 8.300 nan 0.000 0.603 148 V N 3.037 123.140 119.914 0.315 0.000 2.257 148 V HA 0.370 4.491 4.120 0.001 0.000 0.269 148 V C -0.964 175.186 176.094 0.092 0.000 1.040 148 V CA -0.490 61.889 62.300 0.132 0.000 0.813 148 V CB -0.184 31.651 31.823 0.020 0.000 1.065 148 V HN 0.428 nan 8.190 nan 0.000 0.457 149 N N 1.616 120.361 118.700 0.074 0.000 3.243 149 N HA 0.295 5.035 4.740 0.001 0.000 0.280 149 N C 0.466 175.999 175.510 0.037 0.000 1.545 149 N CA -0.928 52.151 53.050 0.048 0.000 0.854 149 N CB 1.005 39.517 38.487 0.042 0.000 1.612 149 N HN 0.070 nan 8.380 nan 0.000 0.577 150 E N -0.815 119.400 120.200 0.026 0.000 2.160 150 E HA -0.091 4.260 4.350 0.001 0.000 0.195 150 E C 1.529 178.146 176.600 0.029 0.000 0.991 150 E CA 1.464 57.877 56.400 0.021 0.000 0.810 150 E CB -0.574 29.134 29.700 0.013 0.000 0.742 150 E HN 0.705 nan 8.360 nan 0.000 0.466 151 G N 0.463 109.284 108.800 0.035 0.000 2.535 151 G HA2 -0.204 3.757 3.960 0.001 0.000 0.218 151 G HA3 -0.204 3.757 3.960 0.001 0.000 0.218 151 G C 1.295 176.235 174.900 0.067 0.000 1.122 151 G CA 0.098 45.226 45.100 0.046 0.000 0.769 151 G HN 0.113 nan 8.290 nan 0.000 0.549 152 L N 0.169 121.433 121.223 0.067 0.000 2.376 152 L HA 0.171 4.511 4.340 0.001 0.000 0.219 152 L C 2.710 179.617 176.870 0.061 0.000 1.133 152 L CA 0.784 55.669 54.840 0.077 0.000 0.816 152 L CB -0.439 41.660 42.059 0.066 0.000 0.933 152 L HN 0.180 nan 8.230 nan 0.000 0.449 153 R N -1.098 119.431 120.500 0.047 0.000 2.127 153 R HA -0.163 4.177 4.340 0.001 0.000 0.238 153 R C 2.241 178.570 176.300 0.048 0.000 1.134 153 R CA 1.174 57.298 56.100 0.039 0.000 0.975 153 R CB -0.377 29.940 30.300 0.028 0.000 0.865 153 R HN 0.414 nan 8.270 nan 0.000 0.447 154 A N 0.501 123.357 122.820 0.060 0.000 1.892 154 A HA -0.203 4.117 4.320 0.001 0.000 0.218 154 A C 2.208 179.847 177.584 0.091 0.000 1.188 154 A CA 2.026 54.108 52.037 0.075 0.000 0.631 154 A CB -0.555 18.502 19.000 0.094 0.000 0.822 154 A HN 0.255 nan 8.150 nan 0.000 0.447 155 S N -0.752 115.006 115.700 0.098 0.000 2.402 155 S HA -0.106 4.365 4.470 0.001 0.000 0.229 155 S C 2.023 176.662 174.600 0.065 0.000 1.021 155 S CA 1.613 59.867 58.200 0.090 0.000 0.974 155 S CB -0.467 62.791 63.200 0.097 0.000 0.800 155 S HN 0.721 nan 8.310 nan 0.000 0.484 156 T N 2.307 116.893 114.554 0.054 0.000 2.674 156 T HA -0.094 4.257 4.350 0.001 0.000 0.265 156 T C 1.728 176.450 174.700 0.038 0.000 1.039 156 T CA 1.203 63.327 62.100 0.040 0.000 1.150 156 T CB -0.324 68.563 68.868 0.031 0.000 0.864 156 T HN 0.488 nan 8.240 nan 0.000 0.427 157 E N 1.108 121.332 120.200 0.040 0.000 2.070 157 E HA -0.155 4.195 4.350 0.001 0.000 0.197 157 E C 2.551 179.176 176.600 0.042 0.000 1.004 157 E CA 1.646 58.068 56.400 0.037 0.000 0.805 157 E CB -0.181 29.541 29.700 0.036 0.000 0.744 157 E HN 0.553 nan 8.360 nan 0.000 0.451 158 S N -1.096 114.639 115.700 0.057 0.000 2.436 158 S HA 0.049 4.519 4.470 0.001 0.000 0.228 158 S C 1.698 176.326 174.600 0.048 0.000 1.014 158 S CA 1.027 59.266 58.200 0.064 0.000 0.950 158 S CB 0.467 63.729 63.200 0.104 0.000 0.784 158 S HN 0.433 nan 8.310 nan 0.000 0.504 159 G N 0.229 109.054 108.800 0.042 0.000 2.176 159 G HA2 0.087 4.047 3.960 0.001 0.000 0.232 159 G HA3 0.087 4.047 3.960 0.001 0.000 0.232 159 G C 0.101 175.018 174.900 0.029 0.000 0.986 159 G CA -0.183 44.936 45.100 0.031 0.000 0.643 159 G HN 1.580 nan 8.290 nan 0.000 0.522 160 A N -0.362 122.477 122.820 0.032 0.000 2.488 160 A HA 0.781 5.102 4.320 0.001 0.000 0.298 160 A C -0.509 177.086 177.584 0.019 0.000 1.044 160 A CA -0.580 51.464 52.037 0.012 0.000 0.693 160 A CB 1.159 20.137 19.000 -0.037 0.000 1.272 160 A HN 0.716 nan 8.150 nan 0.000 0.402 161 I N 2.475 123.072 120.570 0.045 0.000 2.312 161 I HA 0.285 4.456 4.170 0.001 0.000 0.291 161 I C -0.520 175.570 176.117 -0.045 0.000 1.031 161 I CA -0.531 60.798 61.300 0.048 0.000 1.293 161 I CB 1.420 39.505 38.000 0.142 0.000 1.403 161 I HN 0.306 nan 8.210 nan 0.000 0.484 162 V N 5.932 125.693 119.914 -0.255 0.000 2.350 162 V HA 0.418 4.539 4.120 0.001 0.000 0.276 162 V C 0.440 176.249 176.094 -0.475 0.000 1.028 162 V CA -0.277 61.737 62.300 -0.477 0.000 0.860 162 V CB 1.082 32.275 31.823 -1.049 0.000 0.990 162 V HN 0.888 nan 8.190 nan 0.000 0.453 163 T N 0.883 115.145 114.554 -0.488 0.000 2.864 163 T HA 0.425 4.776 4.350 0.001 0.000 0.289 163 T C 0.066 174.446 174.700 -0.534 0.000 1.082 163 T CA -0.819 60.770 62.100 -0.852 0.000 1.009 163 T CB 2.048 69.998 68.868 -1.530 0.000 1.234 163 T HN 0.554 nan 8.240 nan 0.000 0.526 164 N N -0.069 118.338 118.700 -0.488 0.000 2.458 164 N HA 0.274 5.014 4.740 0.001 0.000 0.274 164 N C 0.794 176.247 175.510 -0.094 0.000 1.242 164 N CA -0.297 52.643 53.050 -0.184 0.000 0.904 164 N CB 0.454 38.914 38.487 -0.044 0.000 1.206 164 N HN 0.719 nan 8.380 nan 0.000 0.510 165 A N -0.071 122.609 122.820 -0.233 0.000 2.251 165 A HA 0.482 4.803 4.320 0.001 0.000 0.209 165 A C 1.533 179.145 177.584 0.048 0.000 1.187 165 A CA 0.330 52.333 52.037 -0.056 0.000 0.823 165 A CB -0.717 18.175 19.000 -0.180 0.000 0.846 165 A HN 0.513 nan 8.150 nan 0.000 0.486 166 G N 0.082 108.903 108.800 0.035 0.000 2.684 166 G HA2 -0.365 3.595 3.960 0.001 0.000 0.332 166 G HA3 -0.365 3.595 3.960 0.001 0.000 0.332 166 G C 0.997 175.996 174.900 0.165 0.000 1.306 166 G CA 0.812 45.950 45.100 0.063 0.000 1.002 166 G HN 0.776 nan 8.290 nan 0.000 0.545 167 S N 1.798 117.558 115.700 0.100 0.000 2.597 167 S HA 0.442 4.913 4.470 0.001 0.000 0.224 167 S C 1.240 175.875 174.600 0.058 0.000 0.955 167 S CA 0.638 58.895 58.200 0.096 0.000 0.933 167 S CB 0.098 63.330 63.200 0.054 0.000 0.788 167 S HN 1.231 nan 8.310 nan 0.000 0.488 168 G N 1.664 110.502 108.800 0.062 0.000 2.321 168 G HA2 0.242 4.202 3.960 0.001 0.000 0.237 168 G HA3 0.242 4.202 3.960 0.001 0.000 0.237 168 G C -0.148 174.706 174.900 -0.076 0.000 1.282 168 G CA -0.143 44.963 45.100 0.010 0.000 0.886 168 G HN 0.418 nan 8.290 nan 0.000 0.528 169 I N 1.079 121.570 120.570 -0.132 0.000 2.472 169 I HA 0.174 4.344 4.170 0.001 0.000 0.290 169 I C 0.019 175.900 176.117 -0.393 0.000 1.016 169 I CA -0.452 60.700 61.300 -0.245 0.000 1.348 169 I CB 1.663 39.565 38.000 -0.164 0.000 1.417 169 I HN 0.048 nan 8.210 nan 0.000 0.521 170 V N 5.316 124.790 119.914 -0.732 0.000 2.378 170 V HA 0.177 4.298 4.120 0.001 0.000 0.288 170 V C 0.270 175.952 176.094 -0.687 0.000 1.016 170 V CA -0.722 61.008 62.300 -0.951 0.000 0.840 170 V CB 1.324 31.991 31.823 -1.926 0.000 0.994 170 V HN 0.855 nan 8.190 nan 0.000 0.431 171 N N 2.389 120.915 118.700 -0.290 0.000 2.327 171 N HA 0.011 4.751 4.740 0.001 0.000 0.231 171 N C 0.579 176.126 175.510 0.063 0.000 1.130 171 N CA -0.017 52.987 53.050 -0.078 0.000 0.845 171 N CB 0.180 38.661 38.487 -0.010 0.000 1.073 171 N HN 0.648 nan 8.380 nan 0.000 0.496 172 S N -0.662 115.112 115.700 0.124 0.000 2.596 172 S HA 0.456 4.926 4.470 0.001 0.000 0.260 172 S C 0.157 174.945 174.600 0.313 0.000 1.336 172 S CA -0.484 57.897 58.200 0.301 0.000 0.993 172 S CB 0.888 64.393 63.200 0.508 0.000 0.923 172 S HN 0.022 nan 8.310 nan 0.000 0.567 173 V N 0.925 121.020 119.914 0.302 0.000 2.971 173 V HA 0.511 4.632 4.120 0.001 0.000 0.309 173 V C 0.389 176.620 176.094 0.229 0.000 1.130 173 V CA -0.660 61.775 62.300 0.224 0.000 0.964 173 V CB 1.919 33.840 31.823 0.163 0.000 1.029 173 V HN 1.210 nan 8.190 nan 0.000 0.427 174 T N 0.407 115.047 114.554 0.144 0.000 2.860 174 T HA 0.280 4.630 4.350 0.001 0.000 0.299 174 T C 1.069 175.785 174.700 0.026 0.000 1.045 174 T CA -0.163 61.992 62.100 0.091 0.000 1.071 174 T CB 0.884 69.783 68.868 0.052 0.000 0.985 174 T HN 0.607 nan 8.240 nan 0.000 0.537 175 R N 0.787 121.221 120.500 -0.109 0.000 2.081 175 R HA -0.099 4.241 4.340 0.001 0.000 0.235 175 R C 2.674 178.930 176.300 -0.074 0.000 1.131 175 R CA 1.639 57.592 56.100 -0.244 0.000 0.960 175 R CB -0.473 29.573 30.300 -0.424 0.000 0.856 175 R HN 0.807 nan 8.270 nan 0.000 0.436 176 N N 0.718 119.410 118.700 -0.013 0.000 2.094 176 N HA -0.233 4.507 4.740 0.001 0.000 0.191 176 N C 1.296 176.862 175.510 0.093 0.000 1.023 176 N CA 1.478 54.578 53.050 0.082 0.000 0.857 176 N CB 0.111 38.653 38.487 0.092 0.000 1.013 176 N HN 0.359 nan 8.380 nan 0.000 0.426 177 E N 0.427 120.649 120.200 0.036 0.000 2.072 177 E HA -0.102 4.249 4.350 0.001 0.000 0.190 177 E C 2.180 178.768 176.600 -0.020 0.000 0.982 177 E CA 0.619 57.016 56.400 -0.004 0.000 0.803 177 E CB -0.008 29.699 29.700 0.011 0.000 0.755 177 E HN 0.395 nan 8.360 nan 0.000 0.453 178 L N 0.676 121.908 121.223 0.016 0.000 2.131 178 L HA -0.170 4.171 4.340 0.001 0.000 0.210 178 L C 2.532 179.407 176.870 0.008 0.000 1.092 178 L CA 0.884 55.739 54.840 0.024 0.000 0.759 178 L CB -0.430 41.681 42.059 0.087 0.000 0.903 178 L HN 0.155 nan 8.230 nan 0.000 0.435 179 A N -0.125 122.710 122.820 0.024 0.000 1.930 179 A HA -0.183 4.138 4.320 0.001 0.000 0.217 179 A C 2.186 179.774 177.584 0.006 0.000 1.175 179 A CA 1.328 53.407 52.037 0.071 0.000 0.627 179 A CB -0.521 18.582 19.000 0.172 0.000 0.815 179 A HN 0.303 nan 8.150 nan 0.000 0.443 180 L N -0.166 120.946 121.223 -0.185 0.000 2.056 180 L HA -0.009 4.332 4.340 0.001 0.000 0.207 180 L C 2.671 179.409 176.870 -0.220 0.000 1.078 180 L CA 2.031 56.591 54.840 -0.466 0.000 0.749 180 L CB -0.933 40.756 42.059 -0.617 0.000 0.901 180 L HN 0.345 nan 8.230 nan 0.000 0.433 181 A N -0.274 122.457 122.820 -0.148 0.000 1.892 181 A HA -0.218 4.102 4.320 0.001 0.000 0.218 181 A C 2.477 179.999 177.584 -0.103 0.000 1.188 181 A CA 2.351 54.309 52.037 -0.130 0.000 0.631 181 A CB -1.331 17.605 19.000 -0.108 0.000 0.822 181 A HN 0.589 nan 8.150 nan 0.000 0.447 182 A N -0.232 122.558 122.820 -0.050 0.000 1.865 182 A HA 0.097 4.418 4.320 0.001 0.000 0.217 182 A C 2.580 180.159 177.584 -0.008 0.000 1.191 182 A CA 2.584 54.614 52.037 -0.011 0.000 0.623 182 A CB -1.277 17.738 19.000 0.025 0.000 0.826 182 A HN 1.246 nan 8.150 nan 0.000 0.444 183 A N -0.880 121.938 122.820 -0.003 0.000 1.892 183 A HA -0.163 4.158 4.320 0.001 0.000 0.218 183 A C 2.328 179.908 177.584 -0.005 0.000 1.188 183 A CA 2.628 54.676 52.037 0.018 0.000 0.631 183 A CB -1.500 17.528 19.000 0.046 0.000 0.822 183 A HN 0.496 nan 8.150 nan 0.000 0.447 184 T N -0.385 114.136 114.554 -0.055 0.000 2.652 184 T HA -0.145 4.205 4.350 0.001 0.000 0.267 184 T C 1.845 176.515 174.700 -0.051 0.000 1.039 184 T CA 1.615 63.682 62.100 -0.055 0.000 1.153 184 T CB -0.672 68.138 68.868 -0.097 0.000 0.863 184 T HN 0.143 nan 8.240 nan 0.000 0.428 185 V N 1.550 121.375 119.914 -0.147 0.000 2.392 185 V HA -0.124 3.996 4.120 0.001 0.000 0.249 185 V C 2.365 178.470 176.094 0.018 0.000 1.059 185 V CA 1.506 63.673 62.300 -0.221 0.000 1.051 185 V CB -0.674 31.009 31.823 -0.234 0.000 0.658 185 V HN 0.455 nan 8.190 nan 0.000 0.455 186 L N 0.256 121.496 121.223 0.030 0.000 2.478 186 L HA -0.013 4.328 4.340 0.001 0.000 0.223 186 L C 1.838 178.758 176.870 0.083 0.000 1.140 186 L CA 1.430 56.306 54.840 0.061 0.000 0.842 186 L CB -0.503 41.600 42.059 0.073 0.000 0.953 186 L HN 0.529 nan 8.230 nan 0.000 0.452 187 T N -3.549 111.050 114.554 0.075 0.000 3.228 187 T HA 0.253 4.604 4.350 0.001 0.000 0.278 187 T C 0.095 174.828 174.700 0.055 0.000 1.014 187 T CA -0.539 61.608 62.100 0.078 0.000 0.904 187 T CB -0.096 68.814 68.868 0.071 0.000 1.110 187 T HN 0.433 nan 8.240 nan 0.000 0.541 188 E N -0.353 119.889 120.200 0.071 0.000 2.412 188 E HA 0.477 4.828 4.350 0.001 0.000 0.279 188 E C -1.446 175.163 176.600 0.016 0.000 0.984 188 E CA -0.972 55.456 56.400 0.048 0.000 0.788 188 E CB 1.171 30.916 29.700 0.075 0.000 1.277 188 E HN -0.107 nan 8.360 nan 0.000 0.455 189 E N 0.067 120.222 120.200 -0.074 0.000 2.342 189 E HA 0.380 4.730 4.350 0.001 0.000 0.257 189 E C 0.755 177.188 176.600 -0.279 0.000 1.150 189 E CA 0.564 56.881 56.400 -0.137 0.000 0.926 189 E CB 1.056 30.688 29.700 -0.113 0.000 1.074 189 E HN 0.935 nan 8.360 nan 0.000 0.449 190 G N 0.957 109.599 108.800 -0.264 0.000 2.157 190 G HA2 -0.228 3.732 3.960 0.001 0.000 0.248 190 G HA3 -0.228 3.732 3.960 0.001 0.000 0.248 190 G C 0.349 175.012 174.900 -0.396 0.000 0.979 190 G CA 0.222 45.127 45.100 -0.325 0.000 0.650 190 G HN 0.521 nan 8.290 nan 0.000 0.529 191 H N 0.751 119.819 119.070 -0.004 0.000 2.487 191 H HA 0.225 4.782 4.556 0.001 0.000 0.290 191 H C 0.513 175.833 175.328 -0.013 0.000 1.081 191 H CA -0.003 56.074 56.048 0.047 0.000 1.116 191 H CB 0.470 30.316 29.762 0.140 0.000 1.560 191 H HN 0.579 nan 8.280 nan 0.000 0.548 192 E N 1.990 122.197 120.200 0.011 0.000 2.289 192 E HA 0.042 4.392 4.350 0.001 0.000 0.278 192 E C 0.168 176.597 176.600 -0.285 0.000 1.032 192 E CA -0.386 56.005 56.400 -0.016 0.000 0.854 192 E CB 0.730 30.421 29.700 -0.016 0.000 1.046 192 E HN 0.235 nan 8.360 nan 0.000 0.409 193 N N 2.074 120.358 118.700 -0.693 0.000 2.754 193 N HA -0.140 4.600 4.740 0.001 0.000 0.248 193 N C -0.949 174.119 175.510 -0.737 0.000 1.093 193 N CA 1.051 53.336 53.050 -1.275 0.000 0.699 193 N CB -0.626 37.433 38.487 -0.713 0.000 1.016 193 N HN 0.387 nan 8.380 nan 0.000 0.552 194 K N 0.536 120.601 120.400 -0.559 0.000 2.156 194 K HA 0.525 4.845 4.320 0.001 0.000 0.254 194 K C 0.286 176.670 176.600 -0.360 0.000 0.950 194 K CA -0.260 55.767 56.287 -0.434 0.000 0.849 194 K CB 1.467 33.607 32.500 -0.601 0.000 1.100 194 K HN -0.074 nan 8.250 nan 0.000 0.434 195 T N 2.707 117.083 114.554 -0.297 0.000 2.791 195 T HA 0.430 4.781 4.350 0.001 0.000 0.288 195 T C -0.992 173.552 174.700 -0.261 0.000 0.999 195 T CA -0.484 61.551 62.100 -0.109 0.000 0.952 195 T CB 0.102 69.028 68.868 0.097 0.000 0.938 195 T HN 0.169 nan 8.240 nan 0.000 0.444 196 Y N 2.316 122.643 120.300 0.045 0.000 2.352 196 Y HA 0.408 4.959 4.550 0.001 0.000 0.339 196 Y C 0.680 176.510 175.900 -0.118 0.000 0.992 196 Y CA -1.578 56.504 58.100 -0.029 0.000 1.100 196 Y CB 0.977 39.419 38.460 -0.030 0.000 1.192 196 Y HN 0.448 nan 8.280 nan 0.000 0.458 197 N N 4.571 123.240 118.700 -0.051 0.000 2.462 197 N HA 0.278 5.019 4.740 0.001 0.000 0.242 197 N C -1.078 174.318 175.510 -0.190 0.000 1.010 197 N CA -0.210 52.637 53.050 -0.338 0.000 0.939 197 N CB 1.031 39.008 38.487 -0.851 0.000 1.127 197 N HN 0.605 nan 8.380 nan 0.000 0.509 198 L N 3.313 124.457 121.223 -0.132 0.000 2.353 198 L HA 0.326 4.666 4.340 0.001 0.000 0.269 198 L C 0.381 177.232 176.870 -0.032 0.000 1.085 198 L CA -0.670 54.136 54.840 -0.056 0.000 0.938 198 L CB 0.247 42.289 42.059 -0.027 0.000 1.312 198 L HN 0.195 nan 8.230 nan 0.000 0.429 199 V N -0.899 119.012 119.914 -0.004 0.000 3.164 199 V HA 0.598 4.718 4.120 0.001 0.000 0.313 199 V C 0.041 176.175 176.094 0.067 0.000 1.188 199 V CA -0.810 61.520 62.300 0.051 0.000 1.058 199 V CB 1.981 33.860 31.823 0.094 0.000 1.110 199 V HN 0.377 nan 8.190 nan 0.000 0.453 200 S N 0.804 116.556 115.700 0.087 0.000 2.565 200 S HA 0.305 4.776 4.470 0.001 0.000 0.274 200 S C 0.800 175.441 174.600 0.069 0.000 1.309 200 S CA 0.009 58.260 58.200 0.085 0.000 1.043 200 S CB -0.062 63.212 63.200 0.123 0.000 0.939 200 S HN 1.049 nan 8.310 nan 0.000 0.504 201 N N 3.085 121.819 118.700 0.057 0.000 2.279 201 N HA 0.105 4.845 4.740 0.001 0.000 0.226 201 N C -0.661 174.876 175.510 0.044 0.000 1.126 201 N CA -0.371 52.706 53.050 0.045 0.000 0.846 201 N CB 0.183 38.692 38.487 0.036 0.000 1.050 201 N HN 0.554 nan 8.380 nan 0.000 0.502 202 Q N 1.244 121.082 119.800 0.063 0.000 3.394 202 Q HA 0.297 4.637 4.340 0.001 0.000 0.285 202 Q C -2.684 173.388 176.000 0.119 0.000 0.866 202 Q CA -1.427 54.421 55.803 0.074 0.000 0.844 202 Q CB 1.507 30.288 28.738 0.071 0.000 1.472 202 Q HN 0.303 nan 8.270 nan 0.000 0.401 203 P HA 0.238 nan 4.420 nan 0.000 0.275 203 P C -0.380 176.977 177.300 0.096 0.000 1.266 203 P CA -0.138 62.977 63.100 0.024 0.000 0.793 203 P CB 0.800 32.444 31.700 -0.093 0.000 1.074 204 W N -1.591 119.642 121.300 -0.112 0.000 3.018 204 W HA 0.551 5.212 4.660 0.001 0.000 0.352 204 W C -1.428 174.968 176.519 -0.205 0.000 1.230 204 W CA -0.829 56.427 57.345 -0.147 0.000 1.162 204 W CB 0.487 29.844 29.460 -0.171 0.000 1.483 204 W HN 0.489 nan 8.180 nan 0.000 0.584 205 T N -2.621 111.979 114.554 0.077 0.000 2.926 205 T HA 0.473 4.824 4.350 0.001 0.000 0.289 205 T C 0.176 174.881 174.700 0.008 0.000 1.054 205 T CA -0.526 61.521 62.100 -0.089 0.000 1.015 205 T CB 1.959 70.836 68.868 0.015 0.000 1.167 205 T HN 0.246 nan 8.240 nan 0.000 0.526 206 F N 0.627 120.534 119.950 -0.071 0.000 2.234 206 F HA 0.024 4.552 4.527 0.001 0.000 0.299 206 F C 2.101 177.831 175.800 -0.117 0.000 1.087 206 F CA 1.047 58.920 58.000 -0.211 0.000 1.340 206 F CB -0.454 37.991 39.000 -0.925 0.000 1.031 206 F HN 0.544 nan 8.300 nan 0.000 0.500 207 D N 0.101 120.595 120.400 0.157 0.000 2.123 207 D HA -0.213 4.427 4.640 0.001 0.000 0.196 207 D C 2.131 178.499 176.300 0.114 0.000 0.992 207 D CA 1.366 55.478 54.000 0.187 0.000 0.833 207 D CB -0.373 40.531 40.800 0.173 0.000 0.954 207 D HN 0.384 nan 8.370 nan 0.000 0.455 208 E N -0.204 120.054 120.200 0.096 0.000 2.047 208 E HA -0.162 4.189 4.350 0.001 0.000 0.191 208 E C 2.078 178.686 176.600 0.014 0.000 0.987 208 E CA 0.394 56.831 56.400 0.062 0.000 0.799 208 E CB -0.108 29.642 29.700 0.083 0.000 0.752 208 E HN 0.090 nan 8.360 nan 0.000 0.449 209 L N 1.178 122.398 121.223 -0.005 0.000 2.013 209 L HA -0.192 4.149 4.340 0.001 0.000 0.212 209 L C 2.299 179.159 176.870 -0.016 0.000 1.073 209 L CA 2.417 57.193 54.840 -0.106 0.000 0.753 209 L CB -0.929 41.033 42.059 -0.163 0.000 0.890 209 L HN 0.204 nan 8.230 nan 0.000 0.432 210 A N -0.533 122.321 122.820 0.056 0.000 1.883 210 A HA -0.301 4.020 4.320 0.001 0.000 0.217 210 A C 2.217 179.826 177.584 0.042 0.000 1.186 210 A CA 1.997 54.078 52.037 0.073 0.000 0.624 210 A CB -0.837 18.237 19.000 0.124 0.000 0.822 210 A HN 0.781 nan 8.150 nan 0.000 0.444 211 Q N -0.663 119.159 119.800 0.036 0.000 2.230 211 Q HA -0.038 4.302 4.340 0.001 0.000 0.202 211 Q C 1.879 177.881 176.000 0.002 0.000 0.963 211 Q CA 1.541 57.358 55.803 0.023 0.000 0.866 211 Q CB -0.381 28.374 28.738 0.027 0.000 0.931 211 Q HN 0.638 nan 8.270 nan 0.000 0.452 212 I N 0.326 120.886 120.570 -0.017 0.000 2.406 212 I HA -0.197 3.973 4.170 0.001 0.000 0.249 212 I C 2.085 178.185 176.117 -0.029 0.000 1.122 212 I CA 0.313 61.592 61.300 -0.036 0.000 1.431 212 I CB -0.068 37.885 38.000 -0.078 0.000 1.087 212 I HN 0.210 nan 8.210 nan 0.000 0.424 213 L N 0.338 121.548 121.223 -0.022 0.000 2.131 213 L HA -0.185 4.155 4.340 0.001 0.000 0.210 213 L C 2.548 179.420 176.870 0.004 0.000 1.092 213 L CA 1.789 56.625 54.840 -0.007 0.000 0.759 213 L CB -0.610 41.455 42.059 0.010 0.000 0.903 213 L HN 0.117 nan 8.230 nan 0.000 0.435 214 S N -0.803 114.902 115.700 0.008 0.000 2.371 214 S HA -0.153 4.317 4.470 0.001 0.000 0.224 214 S C 1.744 176.347 174.600 0.004 0.000 1.029 214 S CA 1.181 59.387 58.200 0.010 0.000 0.978 214 S CB -0.208 63.001 63.200 0.015 0.000 0.833 214 S HN 0.513 nan 8.310 nan 0.000 0.466 215 E N 0.732 120.931 120.200 -0.001 0.000 2.058 215 E HA -0.120 4.230 4.350 0.001 0.000 0.194 215 E C 2.080 178.677 176.600 -0.006 0.000 0.997 215 E CA 1.364 57.761 56.400 -0.004 0.000 0.801 215 E CB -0.221 29.474 29.700 -0.009 0.000 0.746 215 E HN 0.238 nan 8.360 nan 0.000 0.450 216 V N 0.887 120.795 119.914 -0.009 0.000 2.453 216 V HA -0.202 3.918 4.120 0.001 0.000 0.247 216 V C 2.385 178.477 176.094 -0.004 0.000 1.048 216 V CA 1.853 64.147 62.300 -0.009 0.000 1.049 216 V CB -0.289 31.525 31.823 -0.016 0.000 0.672 216 V HN 0.360 nan 8.190 nan 0.000 0.457 217 S N -0.198 115.502 115.700 0.000 0.000 2.478 217 S HA 0.192 4.663 4.470 0.001 0.000 0.222 217 S C 1.781 176.384 174.600 0.005 0.000 1.008 217 S CA 1.029 59.231 58.200 0.005 0.000 0.928 217 S CB 0.496 63.702 63.200 0.010 0.000 0.781 217 S HN 1.163 nan 8.310 nan 0.000 0.518 218 G N 0.948 109.751 108.800 0.005 0.000 2.179 218 G HA2 -0.281 3.679 3.960 0.001 0.000 0.260 218 G HA3 -0.281 3.679 3.960 0.001 0.000 0.260 218 G C -0.097 174.807 174.900 0.008 0.000 0.977 218 G CA 0.553 45.656 45.100 0.005 0.000 0.641 218 G HN 0.789 nan 8.290 nan 0.000 0.533 219 K N 0.364 120.770 120.400 0.010 0.000 2.316 219 K HA 0.520 4.841 4.320 0.001 0.000 0.251 219 K C 0.157 176.766 176.600 0.015 0.000 0.934 219 K CA -0.954 55.341 56.287 0.013 0.000 0.802 219 K CB 1.039 33.548 32.500 0.015 0.000 1.171 219 K HN 0.076 nan 8.250 nan 0.000 0.426 220 K N 3.072 123.481 120.400 0.015 0.000 2.412 220 K HA 0.118 4.439 4.320 0.001 0.000 0.284 220 K C -1.188 175.426 176.600 0.023 0.000 1.046 220 K CA -0.144 56.154 56.287 0.017 0.000 0.999 220 K CB 0.509 33.018 32.500 0.015 0.000 0.941 220 K HN 0.276 nan 8.250 nan 0.000 0.474 221 V N 5.500 125.431 119.914 0.028 0.000 2.638 221 V HA 0.344 4.465 4.120 0.001 0.000 0.306 221 V C -0.494 175.628 176.094 0.047 0.000 1.052 221 V CA -0.961 61.361 62.300 0.037 0.000 0.885 221 V CB 1.699 33.547 31.823 0.043 0.000 0.999 221 V HN 0.642 nan 8.190 nan 0.000 0.424 222 V N 0.537 120.481 119.914 0.049 0.000 2.815 222 V HA 0.587 4.707 4.120 0.001 0.000 0.314 222 V C -0.085 176.073 176.094 0.106 0.000 1.064 222 V CA -0.782 61.555 62.300 0.063 0.000 0.952 222 V CB 1.720 33.559 31.823 0.026 0.000 1.020 222 V HN 0.981 nan 8.190 nan 0.000 0.439 223 H N 2.819 121.900 119.070 0.018 0.000 2.722 223 H HA 0.322 4.878 4.556 0.001 0.000 0.328 223 H C -0.522 174.774 175.328 -0.054 0.000 1.067 223 H CA -0.197 55.852 56.048 0.003 0.000 1.447 223 H CB 1.115 30.916 29.762 0.065 0.000 1.469 223 H HN 0.852 nan 8.280 nan 0.000 0.544 224 Q N 7.667 127.320 119.800 -0.245 0.000 2.508 224 Q HA 0.283 4.624 4.340 0.001 0.000 0.247 224 Q C -2.706 172.975 176.000 -0.532 0.000 1.047 224 Q CA -2.201 53.380 55.803 -0.369 0.000 0.783 224 Q CB 1.476 30.076 28.738 -0.230 0.000 1.172 224 Q HN 0.550 nan 8.270 nan 0.000 0.515 225 P HA 0.096 nan 4.420 nan 0.000 0.280 225 P C -0.572 176.554 177.300 -0.290 0.000 1.244 225 P CA -0.058 62.725 63.100 -0.529 0.000 0.784 225 P CB 1.392 32.804 31.700 -0.479 0.000 0.913 226 V N 0.186 119.963 119.914 -0.228 0.000 3.119 226 V HA 0.765 4.885 4.120 0.001 0.000 0.311 226 V C 0.214 176.257 176.094 -0.085 0.000 1.259 226 V CA -1.072 61.138 62.300 -0.149 0.000 1.067 226 V CB 1.055 32.783 31.823 -0.158 0.000 1.123 226 V HN 0.639 nan 8.190 nan 0.000 0.463 227 S N -0.601 115.079 115.700 -0.032 0.000 2.632 227 S HA 0.399 4.870 4.470 0.001 0.000 0.267 227 S C 0.734 175.380 174.600 0.077 0.000 1.276 227 S CA 0.261 58.484 58.200 0.037 0.000 0.998 227 S CB 0.637 63.869 63.200 0.052 0.000 0.953 227 S HN 1.027 nan 8.310 nan 0.000 0.547 228 F N 1.382 121.332 119.950 0.001 0.000 2.063 228 F HA -0.152 4.376 4.527 0.001 0.000 0.298 228 F C 2.480 178.295 175.800 0.025 0.000 1.109 228 F CA 2.466 60.479 58.000 0.021 0.000 1.212 228 F CB -0.328 38.684 39.000 0.021 0.000 0.973 228 F HN 0.763 nan 8.300 nan 0.000 0.480 229 E N 0.459 120.847 120.200 0.314 0.000 2.150 229 E HA -0.176 4.174 4.350 0.001 0.000 0.193 229 E C 1.970 178.618 176.600 0.080 0.000 0.985 229 E CA 1.556 58.084 56.400 0.213 0.000 0.814 229 E CB -0.220 29.589 29.700 0.182 0.000 0.752 229 E HN 0.592 nan 8.360 nan 0.000 0.466 230 E N -0.407 119.824 120.200 0.052 0.000 2.152 230 E HA -0.153 4.197 4.350 0.001 0.000 0.192 230 E C 1.776 178.394 176.600 0.030 0.000 0.983 230 E CA 0.946 57.366 56.400 0.033 0.000 0.818 230 E CB 0.015 29.720 29.700 0.007 0.000 0.758 230 E HN 0.146 nan 8.360 nan 0.000 0.467 231 E N 1.593 121.773 120.200 -0.034 0.000 2.047 231 E HA -0.155 4.195 4.350 0.001 0.000 0.191 231 E C 1.652 178.256 176.600 0.006 0.000 0.987 231 E CA 1.311 57.692 56.400 -0.031 0.000 0.799 231 E CB 0.107 29.737 29.700 -0.117 0.000 0.752 231 E HN 0.016 nan 8.360 nan 0.000 0.449 232 K N 0.181 120.514 120.400 -0.113 0.000 2.044 232 K HA -0.153 4.168 4.320 0.001 0.000 0.210 232 K C 2.080 178.680 176.600 -0.001 0.000 1.049 232 K CA 1.473 57.707 56.287 -0.089 0.000 0.927 232 K CB -0.272 32.171 32.500 -0.094 0.000 0.713 232 K HN 0.224 nan 8.250 nan 0.000 0.443 233 N N 0.330 119.049 118.700 0.033 0.000 2.120 233 N HA -0.131 4.610 4.740 0.001 0.000 0.188 233 N C 1.073 176.621 175.510 0.063 0.000 1.024 233 N CA 0.517 53.593 53.050 0.044 0.000 0.852 233 N CB -0.220 38.299 38.487 0.053 0.000 1.003 233 N HN 0.013 nan 8.380 nan 0.000 0.424 237 N N 1.506 120.124 118.700 -0.136 0.000 2.309 237 N HA 0.023 4.764 4.740 0.001 0.000 0.182 237 N C 1.548 176.927 175.510 -0.218 0.000 1.018 237 N CA 1.488 54.445 53.050 -0.156 0.000 0.876 237 N CB -0.020 38.375 38.487 -0.154 0.000 0.972 237 N HN 0.627 nan 8.380 nan 0.000 0.434 238 A N -0.343 122.284 122.820 -0.322 0.000 2.208 238 A HA 0.373 4.694 4.320 0.001 0.000 0.209 238 A C 1.479 178.978 177.584 -0.143 0.000 1.161 238 A CA 0.958 52.824 52.037 -0.286 0.000 0.782 238 A CB -0.212 18.544 19.000 -0.407 0.000 0.816 238 A HN 0.314 nan 8.150 nan 0.000 0.477 239 G N -1.924 106.812 108.800 -0.105 0.000 2.163 239 G HA2 -0.169 3.792 3.960 0.001 0.000 0.213 239 G HA3 -0.169 3.792 3.960 0.001 0.000 0.213 239 G C 0.103 174.990 174.900 -0.022 0.000 0.991 239 G CA -0.031 45.036 45.100 -0.054 0.000 0.653 239 G HN 0.701 nan 8.290 nan 0.000 0.518 240 V N 3.282 123.189 119.914 -0.012 0.000 2.508 240 V HA 0.387 4.508 4.120 0.001 0.000 0.281 240 V C -1.071 175.055 176.094 0.052 0.000 1.041 240 V CA -1.133 61.199 62.300 0.054 0.000 1.016 240 V CB 1.068 32.941 31.823 0.084 0.000 0.984 240 V HN 0.251 nan 8.190 nan 0.000 0.478 241 P HA 0.047 nan 4.420 nan 0.000 0.266 241 P C 0.598 177.937 177.300 0.065 0.000 1.195 241 P CA -0.068 63.064 63.100 0.054 0.000 0.768 241 P CB 0.756 32.486 31.700 0.049 0.000 0.838 242 E N 5.067 125.290 120.200 0.038 0.000 2.130 242 E HA -0.186 4.165 4.350 0.001 0.000 0.196 242 E C -1.135 175.487 176.600 0.036 0.000 0.998 242 E CA 2.102 58.520 56.400 0.029 0.000 0.806 242 E CB -2.241 27.474 29.700 0.025 0.000 0.738 242 E HN 0.322 nan 8.360 nan 0.000 0.459 243 P HA -0.120 nan 4.420 nan 0.000 0.216 243 P C 1.145 178.477 177.300 0.054 0.000 1.150 243 P CA 1.275 64.407 63.100 0.052 0.000 0.843 243 P CB -0.211 31.527 31.700 0.064 0.000 0.787 244 F N 0.180 120.073 119.950 -0.094 0.000 2.367 244 F HA 0.145 4.673 4.527 0.001 0.000 0.298 244 F C 2.143 177.874 175.800 -0.116 0.000 1.094 244 F CA 0.667 58.578 58.000 -0.148 0.000 1.409 244 F CB -0.862 38.069 39.000 -0.115 0.000 1.064 244 F HN -0.161 nan 8.300 nan 0.000 0.528 245 A N 0.259 123.016 122.820 -0.105 0.000 1.883 245 A HA -0.200 4.120 4.320 0.001 0.000 0.217 245 A C 2.260 179.716 177.584 -0.214 0.000 1.186 245 A CA 1.862 53.791 52.037 -0.181 0.000 0.624 245 A CB -0.835 18.118 19.000 -0.078 0.000 0.822 245 A HN 0.376 nan 8.150 nan 0.000 0.444 246 E N -0.263 119.868 120.200 -0.115 0.000 2.070 246 E HA -0.202 4.148 4.350 0.001 0.000 0.197 246 E C 2.013 178.542 176.600 -0.119 0.000 1.004 246 E CA 1.403 57.769 56.400 -0.056 0.000 0.805 246 E CB -0.386 29.337 29.700 0.039 0.000 0.744 246 E HN 0.711 nan 8.360 nan 0.000 0.451 247 I N 0.792 121.239 120.570 -0.205 0.000 2.127 247 I HA -0.298 3.872 4.170 0.001 0.000 0.241 247 I C 2.463 178.399 176.117 -0.302 0.000 1.075 247 I CA 1.509 62.653 61.300 -0.261 0.000 1.334 247 I CB -0.392 37.378 38.000 -0.382 0.000 1.040 247 I HN 0.101 nan 8.210 nan 0.000 0.405 248 T N 0.697 114.971 114.554 -0.467 0.000 2.684 248 T HA -0.231 4.120 4.350 0.001 0.000 0.267 248 T C 2.004 176.494 174.700 -0.349 0.000 1.036 248 T CA 1.579 63.417 62.100 -0.437 0.000 1.148 248 T CB -0.473 68.038 68.868 -0.594 0.000 0.863 248 T HN 0.500 nan 8.240 nan 0.000 0.436 249 A N 1.244 123.888 122.820 -0.293 0.000 1.978 249 A HA 0.119 4.440 4.320 0.001 0.000 0.220 249 A C 2.570 180.105 177.584 -0.082 0.000 1.170 249 A CA 1.894 53.730 52.037 -0.334 0.000 0.636 249 A CB -0.930 17.474 19.000 -0.994 0.000 0.810 249 A HN 0.536 nan 8.150 nan 0.000 0.448 250 A N -0.429 122.418 122.820 0.046 0.000 1.930 250 A HA 0.108 4.429 4.320 0.001 0.000 0.215 250 A C 2.077 179.720 177.584 0.098 0.000 1.176 250 A CA 1.053 53.225 52.037 0.226 0.000 0.632 250 A CB -0.446 18.651 19.000 0.163 0.000 0.819 250 A HN 0.459 nan 8.150 nan 0.000 0.445 251 I N -1.411 119.143 120.570 -0.027 0.000 2.127 251 I HA -0.301 3.869 4.170 0.001 0.000 0.241 251 I C 2.385 178.570 176.117 0.112 0.000 1.075 251 I CA 1.586 62.868 61.300 -0.031 0.000 1.334 251 I CB -0.464 37.425 38.000 -0.186 0.000 1.040 251 I HN 0.376 nan 8.210 nan 0.000 0.405 252 Y N 0.681 121.065 120.300 0.140 0.000 2.181 252 Y HA -0.314 4.236 4.550 0.001 0.000 0.288 252 Y C 2.325 178.278 175.900 0.088 0.000 1.146 252 Y CA 1.696 59.859 58.100 0.106 0.000 1.164 252 Y CB -1.058 37.402 38.460 -0.000 0.000 0.982 252 Y HN 0.311 nan 8.280 nan 0.000 0.515 253 D N -0.442 120.132 120.400 0.291 0.000 2.116 253 D HA -0.231 4.409 4.640 0.001 0.000 0.193 253 D C 2.243 178.644 176.300 0.167 0.000 0.998 253 D CA 1.636 55.785 54.000 0.247 0.000 0.836 253 D CB -0.224 40.788 40.800 0.353 0.000 0.951 253 D HN 0.240 nan 8.370 nan 0.000 0.449 254 A N 0.177 123.089 122.820 0.152 0.000 1.865 254 A HA -0.157 4.163 4.320 0.001 0.000 0.217 254 A C 2.430 180.077 177.584 0.105 0.000 1.191 254 A CA 1.567 53.671 52.037 0.112 0.000 0.623 254 A CB -1.001 18.062 19.000 0.105 0.000 0.826 254 A HN 0.419 nan 8.150 nan 0.000 0.444 255 I N 0.780 121.431 120.570 0.136 0.000 2.145 255 I HA -0.322 3.848 4.170 0.001 0.000 0.244 255 I C 2.825 178.988 176.117 0.077 0.000 1.075 255 I CA 1.885 63.249 61.300 0.107 0.000 1.332 255 I CB -0.283 37.819 38.000 0.170 0.000 1.033 255 I HN 0.532 nan 8.210 nan 0.000 0.410 256 S N 0.294 116.054 115.700 0.101 0.000 2.507 256 S HA -0.143 4.327 4.470 0.001 0.000 0.235 256 S C 1.651 176.279 174.600 0.047 0.000 0.988 256 S CA 0.850 59.093 58.200 0.071 0.000 0.944 256 S CB -0.323 62.922 63.200 0.075 0.000 0.762 256 S HN 0.433 nan 8.310 nan 0.000 0.526 257 K N 0.370 120.799 120.400 0.048 0.000 2.387 257 K HA 0.358 4.678 4.320 0.001 0.000 0.198 257 K C 1.073 177.678 176.600 0.008 0.000 1.022 257 K CA 0.351 56.654 56.287 0.028 0.000 1.128 257 K CB 0.258 32.778 32.500 0.032 0.000 0.853 257 K HN 0.492 nan 8.250 nan 0.000 0.523 258 G N 1.673 110.473 108.800 0.000 0.000 2.159 258 G HA2 -0.317 3.644 3.960 0.001 0.000 0.227 258 G HA3 -0.317 3.644 3.960 0.001 0.000 0.227 258 G C 0.681 175.559 174.900 -0.038 0.000 0.986 258 G CA 0.424 45.506 45.100 -0.029 0.000 0.651 258 G HN 0.434 nan 8.290 nan 0.000 0.523 259 E N 0.418 120.617 120.200 -0.002 0.000 2.160 259 E HA 0.181 4.531 4.350 0.001 0.000 0.195 259 E C 2.196 178.794 176.600 -0.003 0.000 0.991 259 E CA 2.023 58.431 56.400 0.014 0.000 0.810 259 E CB -0.253 29.491 29.700 0.074 0.000 0.742 259 E HN 1.034 nan 8.360 nan 0.000 0.466 260 A N 0.066 122.873 122.820 -0.021 0.000 2.545 260 A HA 0.197 4.517 4.320 0.001 0.000 0.277 260 A C 1.425 178.950 177.584 -0.099 0.000 1.301 260 A CA 0.282 52.293 52.037 -0.043 0.000 0.935 260 A CB -0.014 18.946 19.000 -0.066 0.000 1.093 260 A HN 0.266 nan 8.150 nan 0.000 0.519 261 S N -1.203 114.433 115.700 -0.107 0.000 2.556 261 S HA 0.217 4.688 4.470 0.001 0.000 0.216 261 S C 0.688 175.204 174.600 -0.138 0.000 0.970 261 S CA -0.139 57.988 58.200 -0.121 0.000 0.912 261 S CB 0.171 63.308 63.200 -0.105 0.000 0.790 261 S HN 0.265 nan 8.310 nan 0.000 0.504 262 K N 2.703 122.981 120.400 -0.202 0.000 2.110 262 K HA 0.420 4.741 4.320 0.001 0.000 0.263 262 K C -0.055 176.471 176.600 -0.124 0.000 0.975 262 K CA 0.102 56.214 56.287 -0.292 0.000 0.895 262 K CB 1.712 33.796 32.500 -0.695 0.000 1.060 262 K HN 0.480 nan 8.250 nan 0.000 0.448 263 T N -1.888 112.644 114.554 -0.037 0.000 2.910 263 T HA 0.598 4.949 4.350 0.001 0.000 0.287 263 T C -0.471 174.348 174.700 0.198 0.000 1.050 263 T CA -0.725 61.442 62.100 0.111 0.000 1.011 263 T CB 1.731 70.632 68.868 0.055 0.000 1.195 263 T HN 0.384 nan 8.240 nan 0.000 0.540 264 S N -1.004 114.815 115.700 0.197 0.000 2.550 264 S HA 0.442 4.912 4.470 0.001 0.000 0.270 264 S C -0.878 173.775 174.600 0.089 0.000 1.145 264 S CA -0.651 57.654 58.200 0.174 0.000 0.852 264 S CB 1.737 65.064 63.200 0.213 0.000 1.119 264 S HN 0.699 nan 8.310 nan 0.000 0.465 265 D N 1.619 122.059 120.400 0.066 0.000 2.339 265 D HA 0.111 4.752 4.640 0.001 0.000 0.217 265 D C 0.765 177.068 176.300 0.005 0.000 1.050 265 D CA 0.205 54.225 54.000 0.033 0.000 0.856 265 D CB 0.084 40.901 40.800 0.030 0.000 0.922 265 D HN 0.529 nan 8.370 nan 0.000 0.518 266 D N 0.653 121.059 120.400 0.010 0.000 2.133 266 D HA -0.183 4.457 4.640 0.001 0.000 0.192 266 D C 2.040 178.259 176.300 -0.134 0.000 1.001 266 D CA 0.666 54.634 54.000 -0.053 0.000 0.844 266 D CB -0.053 40.752 40.800 0.010 0.000 0.944 266 D HN 0.213 nan 8.370 nan 0.000 0.447 267 L N 0.649 121.823 121.223 -0.082 0.000 2.044 267 L HA -0.095 4.246 4.340 0.001 0.000 0.205 267 L C 2.149 178.971 176.870 -0.080 0.000 1.075 267 L CA 1.618 56.403 54.840 -0.092 0.000 0.747 267 L CB -0.703 41.331 42.059 -0.042 0.000 0.903 267 L HN -0.075 nan 8.230 nan 0.000 0.435 268 Q N 0.000 119.773 119.800 -0.046 0.000 2.096 268 Q HA -0.249 4.091 4.340 0.001 0.000 0.204 268 Q C 2.191 178.163 176.000 -0.047 0.000 0.982 268 Q CA 1.824 57.607 55.803 -0.034 0.000 0.850 268 Q CB -0.033 28.698 28.738 -0.012 0.000 0.901 268 Q HN 0.561 nan 8.270 nan 0.000 0.422 269 K N -0.125 120.242 120.400 -0.056 0.000 2.211 269 K HA -0.133 4.187 4.320 0.001 0.000 0.203 269 K C 1.989 178.537 176.600 -0.086 0.000 1.050 269 K CA 0.510 56.762 56.287 -0.058 0.000 0.945 269 K CB 0.044 32.514 32.500 -0.050 0.000 0.732 269 K HN 0.078 nan 8.250 nan 0.000 0.451 270 L N 0.550 121.692 121.223 -0.136 0.000 2.162 270 L HA 0.027 4.367 4.340 0.001 0.000 0.205 270 L C 1.744 178.546 176.870 -0.114 0.000 1.086 270 L CA 1.429 56.170 54.840 -0.164 0.000 0.778 270 L CB 0.166 42.056 42.059 -0.281 0.000 0.928 270 L HN 0.179 nan 8.230 nan 0.000 0.446 271 I N -5.235 115.278 120.570 -0.096 0.000 4.439 271 I HA 0.648 4.819 4.170 0.001 0.000 0.331 271 I C 0.814 176.897 176.117 -0.057 0.000 1.345 271 I CA 0.184 61.434 61.300 -0.083 0.000 1.193 271 I CB 0.381 38.322 38.000 -0.099 0.000 1.221 271 I HN 0.121 nan 8.210 nan 0.000 0.429 272 G N 2.017 110.790 108.800 -0.044 0.000 2.526 272 G HA2 -0.132 3.828 3.960 0.001 0.000 0.250 272 G HA3 -0.132 3.828 3.960 0.001 0.000 0.250 272 G C -0.288 174.600 174.900 -0.020 0.000 1.289 272 G CA -0.320 44.763 45.100 -0.028 0.000 0.947 272 G HN 0.746 nan 8.290 nan 0.000 0.517 273 S N -0.499 115.194 115.700 -0.012 0.000 2.579 273 S HA 0.622 5.092 4.470 0.001 0.000 0.275 273 S C 0.731 175.331 174.600 -0.001 0.000 1.345 273 S CA -0.251 57.947 58.200 -0.003 0.000 1.031 273 S CB 0.964 64.163 63.200 -0.001 0.000 0.892 273 S HN 0.884 nan 8.310 nan 0.000 0.529 274 L N 1.129 122.357 121.223 0.008 0.000 2.416 274 L HA 0.355 4.696 4.340 0.001 0.000 0.262 274 L C 0.551 177.429 176.870 0.013 0.000 1.093 274 L CA -0.949 53.900 54.840 0.015 0.000 0.801 274 L CB 0.613 42.691 42.059 0.032 0.000 1.191 274 L HN 0.675 nan 8.230 nan 0.000 0.459 275 T N 1.566 116.129 114.554 0.015 0.000 2.817 275 T HA 0.171 4.521 4.350 0.001 0.000 0.295 275 T C -2.237 172.462 174.700 -0.002 0.000 0.958 275 T CA -0.819 61.284 62.100 0.006 0.000 1.157 275 T CB 0.207 69.080 68.868 0.008 0.000 0.898 275 T HN 0.308 nan 8.240 nan 0.000 0.536 276 P HA 0.082 nan 4.420 nan 0.000 0.268 276 P C 0.997 178.260 177.300 -0.062 0.000 1.205 276 P CA -0.571 62.513 63.100 -0.026 0.000 0.771 276 P CB 0.459 32.145 31.700 -0.024 0.000 0.858 277 L N 4.355 125.515 121.223 -0.105 0.000 2.051 277 L HA -0.234 4.107 4.340 0.001 0.000 0.214 277 L C 2.136 178.900 176.870 -0.176 0.000 1.076 277 L CA 2.022 56.733 54.840 -0.215 0.000 0.758 277 L CB -0.896 40.940 42.059 -0.372 0.000 0.890 277 L HN 0.351 nan 8.230 nan 0.000 0.433 278 K N -0.556 119.771 120.400 -0.122 0.000 2.044 278 K HA -0.261 4.059 4.320 0.001 0.000 0.210 278 K C 2.076 178.635 176.600 -0.068 0.000 1.049 278 K CA 2.105 58.339 56.287 -0.089 0.000 0.927 278 K CB -0.195 32.270 32.500 -0.059 0.000 0.713 278 K HN 0.508 nan 8.250 nan 0.000 0.443 279 E N -0.661 119.507 120.200 -0.053 0.000 2.085 279 E HA -0.163 4.188 4.350 0.001 0.000 0.194 279 E C 1.853 178.430 176.600 -0.040 0.000 0.994 279 E CA 1.865 58.242 56.400 -0.037 0.000 0.801 279 E CB 0.032 29.718 29.700 -0.025 0.000 0.743 279 E HN 0.380 nan 8.360 nan 0.000 0.453 280 T N 0.336 114.857 114.554 -0.054 0.000 2.746 280 T HA -0.121 4.229 4.350 0.001 0.000 0.267 280 T C 2.023 176.691 174.700 -0.054 0.000 1.039 280 T CA 1.004 63.074 62.100 -0.049 0.000 1.142 280 T CB -0.166 68.666 68.868 -0.060 0.000 0.866 280 T HN -0.015 nan 8.240 nan 0.000 0.444 281 V N 1.501 121.366 119.914 -0.081 0.000 2.295 281 V HA -0.203 3.917 4.120 0.001 0.000 0.246 281 V C 2.463 178.533 176.094 -0.039 0.000 1.049 281 V CA 1.652 63.910 62.300 -0.070 0.000 1.024 281 V CB -0.502 31.265 31.823 -0.093 0.000 0.648 281 V HN 0.459 nan 8.190 nan 0.000 0.447 282 K N -0.361 120.017 120.400 -0.036 0.000 2.032 282 K HA -0.254 4.066 4.320 0.001 0.000 0.209 282 K C 2.320 178.910 176.600 -0.016 0.000 1.048 282 K CA 1.831 58.105 56.287 -0.023 0.000 0.927 282 K CB -0.258 32.229 32.500 -0.021 0.000 0.712 282 K HN 0.469 nan 8.250 nan 0.000 0.441 283 Q N -0.073 119.717 119.800 -0.017 0.000 2.124 283 Q HA -0.131 4.210 4.340 0.001 0.000 0.202 283 Q C 2.096 178.091 176.000 -0.007 0.000 0.977 283 Q CA 1.493 57.289 55.803 -0.011 0.000 0.850 283 Q CB -0.094 28.637 28.738 -0.011 0.000 0.901 283 Q HN 0.379 nan 8.270 nan 0.000 0.429 284 A N 0.342 123.158 122.820 -0.007 0.000 1.898 284 A HA -0.053 4.268 4.320 0.001 0.000 0.216 284 A C 1.100 178.685 177.584 0.003 0.000 1.181 284 A CA 0.781 52.819 52.037 0.001 0.000 0.620 284 A CB -0.422 18.581 19.000 0.006 0.000 0.819 284 A HN 0.228 nan 8.150 nan 0.000 0.442 285 L N 0.000 121.223 121.223 -0.000 0.000 2.949 285 L HA 0.000 4.341 4.340 0.001 0.000 0.249 285 L CA 0.000 54.841 54.840 0.002 0.000 0.813 285 L CB 0.000 42.060 42.059 0.002 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502