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 2vm4_1_A DATA FIRST_RESID 2 DATA SEQUENCE DADKLPHTKV TLVAPPQVHP HEQATKSGPK VVEFTMTIEE KKMVIDDKGT DATA SEQUENCE TLQAMTFNGS MPGPTLVVHE GDYVQLTLVN PATNAMPHNV DFHGATGALG DATA SEQUENCE GAKLTNVNPG EQATLRFKAD RSGTFVYHCA PEGMVPWHVV SGMSGTLMVL DATA SEQUENCE PRDGLKDPQG KPLHYDRAYT IGEFDLYIPK GPDGKYKDYA TLAESYGDTV DATA SEQUENCE QVMRTLTPSH IVFNGKVGAL TGANALTAKV GETVLLIHSQ ANRDTRPHLI DATA SEQUENCE GGHGDWVWET GKFANPPQRD LETWFIRGGS AGAALYTFKQ PGVYAYLNHN DATA SEQUENCE LIEAFELGAA GHIKVEGKWN DDLMKQIKAP APIP 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.205 176.300 -0.158 0.000 2.045 2 D CA 0.000 53.964 54.000 -0.060 0.000 0.868 2 D CB 0.000 40.774 40.800 -0.044 0.000 0.688 3 A N 3.107 125.718 122.820 -0.348 0.000 2.067 3 A HA -0.072 3.109 4.320 -1.898 0.000 0.219 3 A C 1.486 178.867 177.584 -0.338 0.000 1.158 3 A CA 1.159 52.793 52.037 -0.670 0.000 0.661 3 A CB -0.120 18.112 19.000 -1.281 0.000 0.801 3 A HN 0.624 nan 8.150 nan 0.000 0.452 4 D N -0.158 120.127 120.400 -0.190 0.000 2.350 4 D HA -0.064 3.437 4.640 -1.898 0.000 0.216 4 D C 1.486 177.757 176.300 -0.048 0.000 0.968 4 D CA 0.920 54.870 54.000 -0.083 0.000 0.894 4 D CB -0.057 40.705 40.800 -0.064 0.000 0.909 4 D HN 0.496 nan 8.370 nan 0.000 0.520 5 K N -0.184 120.177 120.400 -0.064 0.000 2.379 5 K HA 0.153 3.334 4.320 -1.898 0.000 0.194 5 K C 0.729 177.316 176.600 -0.023 0.000 1.031 5 K CA -0.030 56.235 56.287 -0.037 0.000 1.037 5 K CB 0.662 33.142 32.500 -0.034 0.000 0.824 5 K HN 0.071 nan 8.250 nan 0.000 0.516 6 L N 2.249 123.452 121.223 -0.034 0.000 2.418 6 L HA 0.240 3.441 4.340 -1.898 0.000 0.265 6 L C -2.166 174.737 176.870 0.056 0.000 1.143 6 L CA -2.323 52.508 54.840 -0.015 0.000 0.809 6 L CB 0.106 42.129 42.059 -0.060 0.000 1.124 6 L HN -0.155 nan 8.230 nan 0.000 0.456 7 P HA 0.115 nan 4.420 nan 0.000 0.268 7 P C -1.083 176.290 177.300 0.122 0.000 1.205 7 P CA -0.059 63.089 63.100 0.080 0.000 0.771 7 P CB 0.360 32.075 31.700 0.025 0.000 0.858 8 H N -0.274 118.757 119.070 -0.066 0.000 2.487 8 H HA 0.541 3.959 4.556 -1.898 0.000 0.333 8 H C 0.377 175.656 175.328 -0.083 0.000 1.114 8 H CA 0.082 56.082 56.048 -0.079 0.000 1.310 8 H CB 0.860 30.572 29.762 -0.084 0.000 1.462 8 H HN 0.215 nan 8.280 nan 0.000 0.516 9 T N 1.745 116.283 114.554 -0.025 0.000 2.916 9 T HA 0.499 3.710 4.350 -1.898 0.000 0.292 9 T C -0.949 173.661 174.700 -0.149 0.000 1.055 9 T CA -1.011 61.046 62.100 -0.072 0.000 1.009 9 T CB 0.599 69.419 68.868 -0.080 0.000 1.118 9 T HN 0.498 nan 8.240 nan 0.000 0.497 10 K N 2.591 122.897 120.400 -0.157 0.000 2.358 10 K HA 0.631 3.812 4.320 -1.898 0.000 0.260 10 K C -1.265 175.171 176.600 -0.272 0.000 0.956 10 K CA -0.770 55.386 56.287 -0.218 0.000 0.834 10 K CB 2.145 34.568 32.500 -0.129 0.000 1.102 10 K HN 0.300 nan 8.250 nan 0.000 0.431 11 V N 2.581 122.217 119.914 -0.463 0.000 2.435 11 V HA 0.210 3.191 4.120 -1.898 0.000 0.290 11 V C -0.010 175.904 176.094 -0.301 0.000 1.030 11 V CA -0.624 61.393 62.300 -0.470 0.000 0.881 11 V CB 1.786 33.123 31.823 -0.810 0.000 0.983 11 V HN 0.735 nan 8.190 nan 0.000 0.445 12 T N 6.877 121.326 114.554 -0.174 0.000 2.749 12 T HA 0.497 3.708 4.350 -1.898 0.000 0.295 12 T C 0.045 174.743 174.700 -0.003 0.000 0.936 12 T CA -0.126 61.941 62.100 -0.056 0.000 1.060 12 T CB 0.275 69.133 68.868 -0.017 0.000 0.904 12 T HN 0.323 nan 8.240 nan 0.000 0.500 13 L N 3.618 124.889 121.223 0.079 0.000 2.453 13 L HA 0.603 3.804 4.340 -1.898 0.000 0.261 13 L C 0.468 177.434 176.870 0.160 0.000 1.179 13 L CA -0.630 54.312 54.840 0.170 0.000 0.813 13 L CB 0.664 42.842 42.059 0.198 0.000 1.110 13 L HN 0.426 nan 8.230 nan 0.000 0.466 14 V N -0.657 119.376 119.914 0.197 0.000 3.001 14 V HA 0.855 3.836 4.120 -1.898 0.000 0.314 14 V C -0.062 176.116 176.094 0.140 0.000 1.099 14 V CA -0.983 61.410 62.300 0.154 0.000 0.989 14 V CB 1.637 33.554 31.823 0.156 0.000 1.040 14 V HN 0.822 nan 8.190 nan 0.000 0.434 15 A N 3.668 126.555 122.820 0.113 0.000 2.440 15 A HA 0.731 3.912 4.320 -1.898 0.000 0.251 15 A C -2.239 175.408 177.584 0.104 0.000 1.089 15 A CA -1.260 50.837 52.037 0.100 0.000 0.779 15 A CB -0.559 18.488 19.000 0.078 0.000 1.022 15 A HN 0.848 nan 8.150 nan 0.000 0.492 16 P HA 0.065 nan 4.420 nan 0.000 0.267 16 P C -1.846 175.509 177.300 0.092 0.000 1.201 16 P CA -0.684 62.474 63.100 0.096 0.000 0.775 16 P CB 0.114 31.863 31.700 0.081 0.000 0.854 17 P HA -0.003 nan 4.420 nan 0.000 0.249 17 P C -0.090 177.357 177.300 0.245 0.000 1.229 17 P CA 0.642 63.829 63.100 0.145 0.000 0.788 17 P CB 0.394 32.151 31.700 0.095 0.000 1.072 18 Q N 0.227 120.147 119.800 0.200 0.000 2.382 18 Q HA 0.315 3.516 4.340 -1.898 0.000 0.229 18 Q C 0.021 176.089 176.000 0.113 0.000 1.006 18 Q CA -0.303 55.595 55.803 0.160 0.000 0.916 18 Q CB 0.962 29.782 28.738 0.136 0.000 1.235 18 Q HN -0.078 nan 8.270 nan 0.000 0.512 19 V N 1.310 121.271 119.914 0.077 0.000 2.656 19 V HA 0.172 3.153 4.120 -1.898 0.000 0.307 19 V C 0.126 176.278 176.094 0.098 0.000 1.051 19 V CA -0.994 61.338 62.300 0.053 0.000 0.893 19 V CB 1.562 33.387 31.823 0.003 0.000 0.999 19 V HN 0.877 nan 8.190 nan 0.000 0.426 20 H N 3.163 122.337 119.070 0.173 0.000 2.948 20 H HA 0.150 3.567 4.556 -1.898 0.000 0.351 20 H C -2.596 172.894 175.328 0.270 0.000 1.079 20 H CA -1.533 54.627 56.048 0.186 0.000 1.407 20 H CB 0.236 30.106 29.762 0.180 0.000 1.373 20 H HN 0.323 nan 8.280 nan 0.000 0.605 21 P HA 0.011 nan 4.420 nan 0.000 0.264 21 P C -0.332 177.181 177.300 0.355 0.000 1.183 21 P CA 0.838 64.069 63.100 0.220 0.000 0.763 21 P CB 0.289 32.072 31.700 0.139 0.000 0.807 22 H N -0.172 118.974 119.070 0.127 0.000 3.014 22 H HA 0.423 3.840 4.556 -1.898 0.000 0.337 22 H C -1.134 174.256 175.328 0.103 0.000 1.320 22 H CA -0.928 55.210 56.048 0.149 0.000 1.128 22 H CB 1.005 30.838 29.762 0.118 0.000 1.862 22 H HN 0.312 nan 8.280 nan 0.000 0.536 23 E N 0.869 121.191 120.200 0.203 0.000 2.313 23 E HA 0.138 3.349 4.350 -1.898 0.000 0.272 23 E C 0.220 176.984 176.600 0.274 0.000 1.038 23 E CA -0.414 56.056 56.400 0.118 0.000 0.863 23 E CB 2.340 32.099 29.700 0.099 0.000 1.060 23 E HN 0.518 nan 8.360 nan 0.000 0.402 24 Q N 1.003 120.850 119.800 0.079 0.000 1.596 24 Q HA 0.175 3.376 4.340 -1.898 0.000 0.516 24 Q C 0.203 176.299 176.000 0.159 0.000 0.916 24 Q CA 0.021 55.889 55.803 0.108 0.000 0.888 24 Q CB -0.159 28.490 28.738 -0.148 0.000 1.242 24 Q HN 0.610 nan 8.270 nan 0.000 0.383 25 A N 0.863 123.689 122.820 0.010 0.000 2.511 25 A HA 0.268 3.449 4.320 -1.898 0.000 0.242 25 A C -0.075 177.471 177.584 -0.063 0.000 1.069 25 A CA 0.615 52.640 52.037 -0.020 0.000 0.763 25 A CB 0.200 19.171 19.000 -0.049 0.000 1.001 25 A HN 0.297 nan 8.150 nan 0.000 0.498 26 T N 0.917 115.396 114.554 -0.125 0.000 2.916 26 T HA 0.441 3.652 4.350 -1.898 0.000 0.305 26 T C 0.492 175.109 174.700 -0.137 0.000 1.119 26 T CA -0.668 61.327 62.100 -0.174 0.000 1.008 26 T CB 1.132 69.788 68.868 -0.353 0.000 1.129 26 T HN 0.619 nan 8.240 nan 0.000 0.480 27 K N 1.375 121.712 120.400 -0.105 0.000 2.393 27 K HA 0.159 3.340 4.320 -1.898 0.000 0.193 27 K C 0.835 177.388 176.600 -0.078 0.000 1.026 27 K CA -0.036 56.204 56.287 -0.078 0.000 1.064 27 K CB 0.248 32.713 32.500 -0.059 0.000 0.833 27 K HN 0.675 nan 8.250 nan 0.000 0.521 28 S N 0.541 116.179 115.700 -0.103 0.000 2.562 28 S HA 0.240 3.571 4.470 -1.898 0.000 0.281 28 S C 0.680 175.234 174.600 -0.077 0.000 1.333 28 S CA -0.804 57.345 58.200 -0.086 0.000 1.052 28 S CB 1.265 64.409 63.200 -0.093 0.000 0.884 28 S HN 0.216 nan 8.310 nan 0.000 0.506 29 G N 1.663 110.436 108.800 -0.045 0.000 2.621 29 G HA2 0.526 3.346 3.960 -1.898 0.000 0.271 29 G HA3 0.526 3.346 3.960 -1.898 0.000 0.271 29 G C -2.820 172.072 174.900 -0.014 0.000 1.236 29 G CA -1.827 43.258 45.100 -0.026 0.000 0.958 29 G HN 0.595 nan 8.290 nan 0.000 0.512 30 P HA 0.180 nan 4.420 nan 0.000 0.267 30 P C -0.435 176.888 177.300 0.039 0.000 1.200 30 P CA 0.321 63.445 63.100 0.041 0.000 0.772 30 P CB 0.598 32.348 31.700 0.083 0.000 0.855 31 K N 0.644 121.068 120.400 0.041 0.000 2.444 31 K HA 0.501 3.682 4.320 -1.898 0.000 0.252 31 K C -1.115 175.473 176.600 -0.019 0.000 0.993 31 K CA -1.164 55.121 56.287 -0.004 0.000 0.847 31 K CB 1.845 34.329 32.500 -0.025 0.000 1.340 31 K HN 0.014 nan 8.250 nan 0.000 0.446 32 V N 2.471 122.277 119.914 -0.179 0.000 2.389 32 V HA 0.107 3.088 4.120 -1.898 0.000 0.264 32 V C -0.266 175.652 176.094 -0.295 0.000 1.049 32 V CA -0.598 61.504 62.300 -0.330 0.000 0.932 32 V CB 0.933 32.249 31.823 -0.844 0.000 1.011 32 V HN 0.393 nan 8.190 nan 0.000 0.475 33 V N 5.505 125.299 119.914 -0.200 0.000 2.383 33 V HA 0.332 3.313 4.120 -1.898 0.000 0.275 33 V C 0.257 176.151 176.094 -0.333 0.000 1.036 33 V CA -0.625 61.522 62.300 -0.254 0.000 0.889 33 V CB 1.233 32.954 31.823 -0.171 0.000 0.985 33 V HN 0.860 nan 8.190 nan 0.000 0.459 34 E N 4.254 124.206 120.200 -0.412 0.000 2.197 34 E HA 0.612 3.823 4.350 -1.898 0.000 0.281 34 E C -1.359 174.935 176.600 -0.509 0.000 0.995 34 E CA -0.228 55.995 56.400 -0.295 0.000 0.808 34 E CB 1.520 31.135 29.700 -0.142 0.000 1.093 34 E HN 0.540 nan 8.360 nan 0.000 0.394 35 F N 0.293 120.191 119.950 -0.087 0.000 2.593 35 F HA 0.472 3.862 4.527 -1.896 0.000 0.320 35 F C 0.209 175.988 175.800 -0.036 0.000 1.060 35 F CA -0.746 57.212 58.000 -0.070 0.000 0.940 35 F CB 2.297 41.251 39.000 -0.077 0.000 1.268 35 F HN 0.143 nan 8.300 nan 0.000 0.475 36 T N 2.732 117.397 114.554 0.184 0.000 2.886 36 T HA 0.673 3.884 4.350 -1.898 0.000 0.292 36 T C -0.698 174.075 174.700 0.121 0.000 1.012 36 T CA -0.666 61.507 62.100 0.122 0.000 0.982 36 T CB 1.406 70.321 68.868 0.077 0.000 1.018 36 T HN 0.396 nan 8.240 nan 0.000 0.451 37 M N 1.993 121.660 119.600 0.111 0.000 2.457 37 M HA 0.458 3.799 4.480 -1.898 0.000 0.300 37 M C -0.825 175.556 176.300 0.136 0.000 1.141 37 M CA -0.735 54.641 55.300 0.127 0.000 0.901 37 M CB 2.721 35.397 32.600 0.128 0.000 1.687 37 M HN 0.464 nan 8.290 nan 0.000 0.449 38 T N 3.167 117.793 114.554 0.120 0.000 2.786 38 T HA 0.567 3.778 4.350 -1.898 0.000 0.283 38 T C -0.129 174.599 174.700 0.046 0.000 0.992 38 T CA -0.530 61.617 62.100 0.079 0.000 0.954 38 T CB 0.754 69.654 68.868 0.053 0.000 0.934 38 T HN 0.427 nan 8.240 nan 0.000 0.440 39 I N 2.951 123.511 120.570 -0.017 0.000 2.648 39 I HA 0.187 3.218 4.170 -1.898 0.000 0.284 39 I C 0.807 176.834 176.117 -0.150 0.000 1.153 39 I CA 0.209 61.399 61.300 -0.183 0.000 1.426 39 I CB 0.449 38.215 38.000 -0.390 0.000 1.381 39 I HN 0.571 nan 8.210 nan 0.000 0.571 40 E N 6.442 126.533 120.200 -0.183 0.000 2.244 40 E HA 0.298 3.509 4.350 -1.898 0.000 0.260 40 E C -1.156 175.344 176.600 -0.167 0.000 0.884 40 E CA -0.647 55.676 56.400 -0.129 0.000 0.777 40 E CB 1.098 30.753 29.700 -0.076 0.000 1.197 40 E HN 0.537 nan 8.360 nan 0.000 0.416 41 E N 3.747 123.868 120.200 -0.132 0.000 2.313 41 E HA 0.286 3.497 4.350 -1.898 0.000 0.276 41 E C -0.713 175.835 176.600 -0.086 0.000 1.031 41 E CA -0.145 56.180 56.400 -0.125 0.000 0.857 41 E CB 1.119 30.774 29.700 -0.075 0.000 1.040 41 E HN 0.409 nan 8.360 nan 0.000 0.408 42 K N 1.056 121.402 120.400 -0.090 0.000 2.598 42 K HA 0.325 3.506 4.320 -1.898 0.000 0.271 42 K C -1.375 175.191 176.600 -0.056 0.000 0.947 42 K CA -1.099 55.152 56.287 -0.059 0.000 0.854 42 K CB 1.105 33.570 32.500 -0.058 0.000 1.401 42 K HN 0.169 nan 8.250 nan 0.000 0.415 43 K N 2.601 122.984 120.400 -0.028 0.000 2.339 43 K HA 0.268 3.449 4.320 -1.898 0.000 0.286 43 K C -0.849 175.726 176.600 -0.041 0.000 1.050 43 K CA 0.112 56.388 56.287 -0.019 0.000 0.956 43 K CB 0.591 33.096 32.500 0.009 0.000 0.990 43 K HN 0.598 nan 8.250 nan 0.000 0.475 44 M N 3.438 123.003 119.600 -0.059 0.000 2.530 44 M HA 0.293 3.634 4.480 -1.898 0.000 0.307 44 M C -1.024 175.225 176.300 -0.085 0.000 1.161 44 M CA -1.273 53.981 55.300 -0.077 0.000 0.903 44 M CB 2.263 34.798 32.600 -0.108 0.000 1.711 44 M HN 0.174 nan 8.290 nan 0.000 0.451 45 V N 3.723 123.590 119.914 -0.079 0.000 2.432 45 V HA 0.189 3.170 4.120 -1.898 0.000 0.271 45 V C 0.779 176.802 176.094 -0.119 0.000 1.046 45 V CA -0.050 62.197 62.300 -0.088 0.000 0.945 45 V CB 0.737 32.525 31.823 -0.058 0.000 0.992 45 V HN 0.889 nan 8.190 nan 0.000 0.471 46 I N 0.539 121.003 120.570 -0.175 0.000 4.082 46 I HA 0.453 3.484 4.170 -1.898 0.000 0.337 46 I C 0.229 176.221 176.117 -0.208 0.000 1.352 46 I CA -0.110 61.056 61.300 -0.224 0.000 1.097 46 I CB 0.541 38.334 38.000 -0.344 0.000 1.048 46 I HN 0.650 nan 8.210 nan 0.000 0.393 47 D N -1.044 119.265 120.400 -0.153 0.000 2.752 47 D HA 0.182 3.683 4.640 -1.898 0.000 0.313 47 D C -0.094 176.190 176.300 -0.027 0.000 1.225 47 D CA -0.539 53.421 54.000 -0.066 0.000 0.976 47 D CB 0.471 41.273 40.800 0.003 0.000 1.443 47 D HN -0.179 nan 8.370 nan 0.000 0.515 48 D N -0.894 119.509 120.400 0.005 0.000 2.277 48 D HA -0.057 3.444 4.640 -1.898 0.000 0.208 48 D C 1.258 177.569 176.300 0.019 0.000 0.962 48 D CA 0.884 54.890 54.000 0.009 0.000 0.865 48 D CB 0.210 41.020 40.800 0.016 0.000 0.939 48 D HN 0.618 nan 8.370 nan 0.000 0.510 49 K N -0.454 119.967 120.400 0.035 0.000 2.374 49 K HA 0.278 3.459 4.320 -1.898 0.000 0.196 49 K C 1.057 177.679 176.600 0.037 0.000 1.023 49 K CA 0.528 56.843 56.287 0.046 0.000 1.103 49 K CB 0.605 33.151 32.500 0.077 0.000 0.848 49 K HN -0.017 nan 8.250 nan 0.000 0.528 50 G N 1.041 109.849 108.800 0.012 0.000 2.141 50 G HA2 -0.232 2.589 3.960 -1.898 0.000 0.231 50 G HA3 -0.232 2.589 3.960 -1.898 0.000 0.231 50 G C 0.015 174.907 174.900 -0.013 0.000 0.984 50 G CA 0.108 45.206 45.100 -0.003 0.000 0.660 50 G HN 0.355 nan 8.290 nan 0.000 0.525 51 T N 2.065 116.604 114.554 -0.026 0.000 2.934 51 T HA 0.445 3.656 4.350 -1.898 0.000 0.306 51 T C 0.965 175.590 174.700 -0.125 0.000 1.042 51 T CA 1.070 63.124 62.100 -0.077 0.000 1.145 51 T CB 1.066 69.802 68.868 -0.220 0.000 0.982 51 T HN 1.056 nan 8.240 nan 0.000 0.544 52 T N 0.867 115.371 114.554 -0.083 0.000 2.925 52 T HA 0.679 3.890 4.350 -1.898 0.000 0.285 52 T C -0.698 173.965 174.700 -0.062 0.000 1.021 52 T CA -1.115 60.943 62.100 -0.069 0.000 1.042 52 T CB 1.361 70.219 68.868 -0.017 0.000 1.037 52 T HN 0.374 nan 8.240 nan 0.000 0.481 53 L N 1.573 122.759 121.223 -0.062 0.000 2.362 53 L HA 0.453 3.654 4.340 -1.898 0.000 0.275 53 L C -0.312 176.563 176.870 0.008 0.000 0.998 53 L CA -0.500 54.325 54.840 -0.025 0.000 0.820 53 L CB 1.963 43.965 42.059 -0.095 0.000 1.270 53 L HN 0.624 nan 8.230 nan 0.000 0.415 54 Q N 4.391 124.237 119.800 0.077 0.000 2.431 54 Q HA 0.407 3.608 4.340 -1.898 0.000 0.234 54 Q C -0.328 175.652 176.000 -0.033 0.000 1.203 54 Q CA 0.047 55.883 55.803 0.056 0.000 0.902 54 Q CB 0.841 29.658 28.738 0.132 0.000 1.455 54 Q HN 0.759 nan 8.270 nan 0.000 0.515 55 A N 3.658 126.421 122.820 -0.095 0.000 2.282 55 A HA 0.795 3.976 4.320 -1.898 0.000 0.319 55 A C -0.133 177.311 177.584 -0.233 0.000 1.121 55 A CA -0.464 51.469 52.037 -0.173 0.000 0.836 55 A CB 0.855 19.752 19.000 -0.172 0.000 1.146 55 A HN 0.698 nan 8.150 nan 0.000 0.494 56 M N 1.536 120.954 119.600 -0.304 0.000 2.327 56 M HA 0.467 3.808 4.480 -1.898 0.000 0.298 56 M C -0.524 175.568 176.300 -0.347 0.000 1.065 56 M CA -0.360 54.727 55.300 -0.356 0.000 0.916 56 M CB 2.551 34.868 32.600 -0.470 0.000 1.630 56 M HN 0.847 nan 8.290 nan 0.000 0.442 57 T N -0.896 113.443 114.554 -0.357 0.000 2.903 57 T HA 0.714 3.925 4.350 -1.898 0.000 0.299 57 T C -0.946 173.548 174.700 -0.344 0.000 1.093 57 T CA -0.692 61.240 62.100 -0.280 0.000 1.002 57 T CB 1.203 69.977 68.868 -0.157 0.000 1.127 57 T HN 0.304 nan 8.240 nan 0.000 0.488 58 F N 2.300 122.224 119.950 -0.045 0.000 2.420 58 F HA 0.420 3.807 4.527 -1.900 0.000 0.352 58 F C 1.311 177.119 175.800 0.013 0.000 1.108 58 F CA -0.310 57.694 58.000 0.006 0.000 1.162 58 F CB 0.421 39.494 39.000 0.121 0.000 1.118 58 F HN 0.726 nan 8.300 nan 0.000 0.510 59 N N 2.011 120.815 118.700 0.174 0.000 2.713 59 N HA -0.217 3.384 4.740 -1.898 0.000 0.251 59 N C 1.053 176.599 175.510 0.059 0.000 1.117 59 N CA 1.413 54.530 53.050 0.112 0.000 0.770 59 N CB -1.193 37.377 38.487 0.139 0.000 1.137 59 N HN 1.086 nan 8.380 nan 0.000 0.566 60 G N -2.541 106.268 108.800 0.016 0.000 2.176 60 G HA2 -0.267 2.554 3.960 -1.898 0.000 0.253 60 G HA3 -0.267 2.554 3.960 -1.898 0.000 0.253 60 G C 0.007 174.892 174.900 -0.025 0.000 0.979 60 G CA 0.952 46.043 45.100 -0.016 0.000 0.641 60 G HN 1.440 nan 8.290 nan 0.000 0.530 61 S N -0.610 115.088 115.700 -0.003 0.000 2.566 61 S HA 0.846 4.177 4.470 -1.898 0.000 0.298 61 S C -0.399 174.164 174.600 -0.061 0.000 1.083 61 S CA -0.815 57.373 58.200 -0.020 0.000 0.978 61 S CB 2.167 65.384 63.200 0.029 0.000 1.073 61 S HN 0.354 nan 8.310 nan 0.000 0.491 62 M N 3.277 122.786 119.600 -0.152 0.000 2.167 62 M HA 0.435 3.776 4.480 -1.898 0.000 0.333 62 M C -2.405 173.863 176.300 -0.054 0.000 1.030 62 M CA -2.115 52.998 55.300 -0.311 0.000 0.963 62 M CB 2.041 34.164 32.600 -0.796 0.000 1.589 62 M HN 0.548 nan 8.290 nan 0.000 0.431 63 P HA 0.157 nan 4.420 nan 0.000 0.277 63 P C 0.117 177.508 177.300 0.152 0.000 1.276 63 P CA -0.210 63.070 63.100 0.299 0.000 0.788 63 P CB 0.342 32.189 31.700 0.245 0.000 1.114 64 G N 0.178 109.090 108.800 0.188 0.000 2.699 64 G HA2 0.255 3.076 3.960 -1.898 0.000 0.246 64 G HA3 0.255 3.076 3.960 -1.898 0.000 0.246 64 G C -2.223 172.794 174.900 0.195 0.000 1.219 64 G CA -0.836 44.415 45.100 0.253 0.000 0.866 64 G HN 0.431 nan 8.290 nan 0.000 0.572 65 P HA 0.127 nan 4.420 nan 0.000 0.272 65 P C -0.046 177.368 177.300 0.189 0.000 1.223 65 P CA -0.055 63.149 63.100 0.174 0.000 0.784 65 P CB 0.613 32.414 31.700 0.169 0.000 0.923 66 T N 2.822 117.459 114.554 0.137 0.000 2.794 66 T HA 0.270 3.481 4.350 -1.898 0.000 0.296 66 T C 0.234 174.998 174.700 0.107 0.000 0.949 66 T CA 0.046 62.209 62.100 0.105 0.000 1.101 66 T CB -0.200 68.680 68.868 0.021 0.000 0.905 66 T HN 0.137 nan 8.240 nan 0.000 0.516 67 L N 4.514 125.758 121.223 0.035 0.000 2.275 67 L HA 0.471 3.672 4.340 -1.898 0.000 0.288 67 L C -0.187 176.689 176.870 0.010 0.000 1.046 67 L CA -0.232 54.546 54.840 -0.103 0.000 0.805 67 L CB 1.367 43.028 42.059 -0.662 0.000 1.193 67 L HN 0.371 nan 8.230 nan 0.000 0.426 68 V N 4.529 124.595 119.914 0.254 0.000 2.448 68 V HA 0.780 3.761 4.120 -1.898 0.000 0.295 68 V C 0.006 176.212 176.094 0.187 0.000 1.025 68 V CA -0.647 61.649 62.300 -0.007 0.000 0.859 68 V CB 1.773 33.276 31.823 -0.533 0.000 0.988 68 V HN 0.589 nan 8.190 nan 0.000 0.431 69 V N 1.952 121.885 119.914 0.033 0.000 3.119 69 V HA 0.751 3.732 4.120 -1.898 0.000 0.311 69 V C -1.051 174.955 176.094 -0.146 0.000 1.259 69 V CA -0.902 61.432 62.300 0.057 0.000 1.067 69 V CB 2.273 34.145 31.823 0.082 0.000 1.123 69 V HN 0.820 nan 8.190 nan 0.000 0.463 70 H N -0.526 118.573 119.070 0.048 0.000 2.621 70 H HA 0.560 3.977 4.556 -1.897 0.000 0.360 70 H C -0.370 174.961 175.328 0.005 0.000 1.163 70 H CA -0.280 55.791 56.048 0.038 0.000 1.194 70 H CB 1.522 31.303 29.762 0.032 0.000 1.649 70 H HN 0.936 nan 8.280 nan 0.000 0.532 71 E N 0.951 121.226 120.200 0.125 0.000 2.558 71 E HA 0.065 3.276 4.350 -1.898 0.000 0.255 71 E C 0.662 177.272 176.600 0.016 0.000 0.968 71 E CA 1.198 57.631 56.400 0.054 0.000 0.939 71 E CB -0.032 29.712 29.700 0.072 0.000 0.921 71 E HN 0.933 nan 8.360 nan 0.000 0.477 72 G N 4.036 112.795 108.800 -0.068 0.000 2.234 72 G HA2 -0.232 2.589 3.960 -1.898 0.000 0.235 72 G HA3 -0.232 2.589 3.960 -1.898 0.000 0.235 72 G C -0.005 174.793 174.900 -0.169 0.000 0.997 72 G CA 0.132 45.163 45.100 -0.114 0.000 0.623 72 G HN 0.650 nan 8.290 nan 0.000 0.514 73 D N -0.072 120.264 120.400 -0.107 0.000 2.361 73 D HA 0.478 3.979 4.640 -1.898 0.000 0.239 73 D C 0.015 176.134 176.300 -0.302 0.000 1.200 73 D CA 0.433 54.384 54.000 -0.081 0.000 0.915 73 D CB 0.238 41.032 40.800 -0.010 0.000 1.170 73 D HN 0.242 nan 8.370 nan 0.000 0.444 74 Y N -0.492 119.691 120.300 -0.194 0.000 2.352 74 Y HA 0.338 3.750 4.550 -1.897 0.000 0.339 74 Y C 0.197 175.858 175.900 -0.399 0.000 0.992 74 Y CA -0.906 57.012 58.100 -0.304 0.000 1.100 74 Y CB 1.379 39.687 38.460 -0.253 0.000 1.192 74 Y HN -0.065 nan 8.280 nan 0.000 0.458 75 V N 4.070 123.618 119.914 -0.611 0.000 2.432 75 V HA 0.253 3.234 4.120 -1.898 0.000 0.275 75 V C -0.314 175.473 176.094 -0.510 0.000 1.043 75 V CA -0.585 61.330 62.300 -0.642 0.000 0.925 75 V CB 1.297 32.343 31.823 -1.296 0.000 0.985 75 V HN 0.746 nan 8.190 nan 0.000 0.466 76 Q N 4.297 123.977 119.800 -0.200 0.000 2.401 76 Q HA 0.516 3.717 4.340 -1.898 0.000 0.260 76 Q C -1.468 174.535 176.000 0.004 0.000 1.034 76 Q CA -0.664 55.067 55.803 -0.119 0.000 0.737 76 Q CB 1.582 30.252 28.738 -0.113 0.000 1.227 76 Q HN 0.701 nan 8.270 nan 0.000 0.488 77 L N 3.198 124.426 121.223 0.010 0.000 2.282 77 L HA 0.534 3.735 4.340 -1.898 0.000 0.288 77 L C -0.826 176.098 176.870 0.090 0.000 1.033 77 L CA 0.228 55.120 54.840 0.087 0.000 0.807 77 L CB 1.962 44.081 42.059 0.100 0.000 1.209 77 L HN 0.463 nan 8.230 nan 0.000 0.423 78 T N 6.381 120.991 114.554 0.093 0.000 2.733 78 T HA 0.423 3.634 4.350 -1.898 0.000 0.294 78 T C -0.570 174.191 174.700 0.101 0.000 0.956 78 T CA -0.110 62.041 62.100 0.085 0.000 0.987 78 T CB 0.566 69.473 68.868 0.066 0.000 0.920 78 T HN 0.443 nan 8.240 nan 0.000 0.470 79 L N 6.144 127.435 121.223 0.112 0.000 2.272 79 L HA 0.610 3.811 4.340 -1.898 0.000 0.289 79 L C -0.821 176.117 176.870 0.114 0.000 1.032 79 L CA -0.384 54.536 54.840 0.135 0.000 0.810 79 L CB 0.991 43.151 42.059 0.169 0.000 1.205 79 L HN 0.390 nan 8.230 nan 0.000 0.422 80 V N 4.743 124.720 119.914 0.106 0.000 2.459 80 V HA 0.482 3.463 4.120 -1.898 0.000 0.295 80 V C -0.350 175.788 176.094 0.074 0.000 1.029 80 V CA -0.688 61.661 62.300 0.081 0.000 0.874 80 V CB 1.594 33.457 31.823 0.065 0.000 0.985 80 V HN 0.778 nan 8.190 nan 0.000 0.438 81 N N 5.937 124.683 118.700 0.076 0.000 2.776 81 N HA 0.433 4.034 4.740 -1.898 0.000 0.245 81 N C -2.891 172.658 175.510 0.065 0.000 1.121 81 N CA -2.045 51.054 53.050 0.083 0.000 0.852 81 N CB 1.613 40.185 38.487 0.142 0.000 1.142 81 N HN 0.277 nan 8.380 nan 0.000 0.514 82 P HA 0.033 nan 4.420 nan 0.000 0.266 82 P C 0.276 177.599 177.300 0.037 0.000 1.193 82 P CA 0.009 63.130 63.100 0.035 0.000 0.770 82 P CB 0.677 32.391 31.700 0.023 0.000 0.836 83 A N 2.373 125.211 122.820 0.030 0.000 2.125 83 A HA -0.141 3.040 4.320 -1.898 0.000 0.219 83 A C 1.729 179.328 177.584 0.025 0.000 1.156 83 A CA 2.025 54.078 52.037 0.027 0.000 0.671 83 A CB -1.586 17.427 19.000 0.022 0.000 0.794 83 A HN 0.638 nan 8.150 nan 0.000 0.459 84 T N -2.019 112.548 114.554 0.023 0.000 3.072 84 T HA 0.008 3.219 4.350 -1.898 0.000 0.266 84 T C 0.705 175.419 174.700 0.022 0.000 1.127 84 T CA 0.199 62.311 62.100 0.019 0.000 1.107 84 T CB -0.371 68.505 68.868 0.013 0.000 0.910 84 T HN 0.302 nan 8.240 nan 0.000 0.513 85 N N 0.982 119.702 118.700 0.033 0.000 2.483 85 N HA 0.579 4.180 4.740 -1.898 0.000 0.269 85 N C 0.988 176.526 175.510 0.046 0.000 1.209 85 N CA 0.188 53.267 53.050 0.050 0.000 0.969 85 N CB 1.392 39.937 38.487 0.096 0.000 1.173 85 N HN 0.283 nan 8.380 nan 0.000 0.475 86 A N 0.707 123.554 122.820 0.045 0.000 2.085 86 A HA 0.217 3.398 4.320 -1.898 0.000 0.208 86 A C 0.474 178.060 177.584 0.003 0.000 1.191 86 A CA 0.649 52.702 52.037 0.027 0.000 0.799 86 A CB 0.200 19.220 19.000 0.033 0.000 0.877 86 A HN 0.479 nan 8.150 nan 0.000 0.473 87 M N 0.392 119.974 119.600 -0.029 0.000 2.644 87 M HA 0.417 3.758 4.480 -1.898 0.000 0.316 87 M C -2.842 173.261 176.300 -0.328 0.000 1.200 87 M CA -2.805 52.403 55.300 -0.153 0.000 0.944 87 M CB 0.992 33.474 32.600 -0.197 0.000 1.691 87 M HN -0.100 nan 8.290 nan 0.000 0.471 88 P HA 0.309 nan 4.420 nan 0.000 0.276 88 P C -1.026 175.943 177.300 -0.552 0.000 1.244 88 P CA 0.185 63.116 63.100 -0.281 0.000 0.801 88 P CB 0.890 32.505 31.700 -0.141 0.000 1.006 89 H N 0.253 119.328 119.070 0.009 0.000 2.966 89 H HA 0.457 3.874 4.556 -1.899 0.000 0.330 89 H C -0.018 175.323 175.328 0.020 0.000 1.292 89 H CA -0.313 55.733 56.048 -0.002 0.000 1.127 89 H CB 2.053 31.811 29.762 -0.006 0.000 1.863 89 H HN 0.561 nan 8.280 nan 0.000 0.543 90 N N -0.935 117.886 118.700 0.201 0.000 3.449 90 N HA 0.414 4.015 4.740 -1.898 0.000 0.312 90 N C -1.858 173.795 175.510 0.238 0.000 1.557 90 N CA -0.684 52.469 53.050 0.172 0.000 0.864 90 N CB 1.808 40.353 38.487 0.097 0.000 1.799 90 N HN 0.377 nan 8.380 nan 0.000 0.554 91 V N -0.385 119.626 119.914 0.161 0.000 2.777 91 V HA 0.527 3.508 4.120 -1.898 0.000 0.306 91 V C -1.924 174.145 176.094 -0.042 0.000 1.112 91 V CA -0.536 61.807 62.300 0.071 0.000 0.917 91 V CB 1.771 33.565 31.823 -0.049 0.000 1.018 91 V HN 0.939 nan 8.190 nan 0.000 0.426 92 D N 5.632 125.909 120.400 -0.205 0.000 2.440 92 D HA 0.369 3.870 4.640 -1.898 0.000 0.239 92 D C -1.163 174.941 176.300 -0.327 0.000 1.084 92 D CA -0.162 53.702 54.000 -0.225 0.000 0.843 92 D CB 0.919 41.524 40.800 -0.324 0.000 1.097 92 D HN 0.277 nan 8.370 nan 0.000 0.531 93 F N 2.927 122.746 119.950 -0.218 0.000 2.404 93 F HA 0.251 3.639 4.527 -1.898 0.000 0.358 93 F C 1.872 177.576 175.800 -0.161 0.000 1.120 93 F CA -0.444 57.409 58.000 -0.246 0.000 1.144 93 F CB 1.084 39.733 39.000 -0.586 0.000 1.133 93 F HN 0.518 nan 8.300 nan 0.000 0.495 94 H N 2.076 121.142 119.070 -0.007 0.000 2.521 94 H HA -0.075 3.339 4.556 -1.903 0.000 0.286 94 H C 2.024 177.327 175.328 -0.043 0.000 1.034 94 H CA 0.483 56.562 56.048 0.051 0.000 1.278 94 H CB 0.367 30.251 29.762 0.203 0.000 1.386 94 H HN 0.900 nan 8.280 nan 0.000 0.567 95 G N 0.198 108.898 108.800 -0.167 0.000 2.744 95 G HA2 0.187 3.008 3.960 -1.898 0.000 0.211 95 G HA3 0.187 3.008 3.960 -1.898 0.000 0.211 95 G C 0.455 174.976 174.900 -0.631 0.000 1.143 95 G CA 0.375 44.917 45.100 -0.930 0.000 0.788 95 G HN 0.326 nan 8.290 nan 0.000 0.534 96 A N -0.484 121.975 122.820 -0.602 0.000 2.311 96 A HA 0.737 3.918 4.320 -1.898 0.000 0.334 96 A C -0.266 177.134 177.584 -0.307 0.000 1.139 96 A CA -0.346 51.277 52.037 -0.690 0.000 0.830 96 A CB 1.183 19.383 19.000 -1.332 0.000 1.234 96 A HN 0.027 nan 8.150 nan 0.000 0.483 97 T N 1.020 115.461 114.554 -0.189 0.000 2.772 97 T HA 0.663 3.874 4.350 -1.898 0.000 0.288 97 T C 0.160 174.824 174.700 -0.060 0.000 0.994 97 T CA 0.648 62.691 62.100 -0.094 0.000 0.951 97 T CB 0.691 69.529 68.868 -0.051 0.000 0.933 97 T HN 2.146 nan 8.240 nan 0.000 0.447 98 G N 2.036 110.805 108.800 -0.052 0.000 2.570 98 G HA2 0.409 3.230 3.960 -1.898 0.000 0.686 98 G HA3 0.409 3.230 3.960 -1.898 0.000 0.686 98 G C 0.169 175.055 174.900 -0.025 0.000 1.257 98 G CA -0.290 44.794 45.100 -0.026 0.000 0.846 98 G HN 1.717 nan 8.290 nan 0.000 0.627 99 A N -0.530 122.286 122.820 -0.007 0.000 2.745 99 A HA 0.095 3.276 4.320 -1.898 0.000 0.296 99 A C 1.396 178.979 177.584 -0.002 0.000 1.500 99 A CA 1.537 53.576 52.037 0.002 0.000 0.766 99 A CB -1.945 17.064 19.000 0.014 0.000 1.030 99 A HN 2.574 nan 8.150 nan 0.000 0.489 100 L N -4.043 117.175 121.223 -0.008 0.000 3.678 100 L HA -0.262 2.939 4.340 -1.898 0.000 0.425 100 L C 1.622 178.479 176.870 -0.020 0.000 1.240 100 L CA 0.823 55.658 54.840 -0.008 0.000 0.876 100 L CB -1.960 40.104 42.059 0.010 0.000 1.766 100 L HN 2.361 nan 8.230 nan 0.000 0.917 101 G N -1.702 107.071 108.800 -0.046 0.000 2.184 101 G HA2 0.000 2.821 3.960 -1.898 0.000 0.264 101 G HA3 0.000 2.821 3.960 -1.898 0.000 0.264 101 G C 1.116 175.983 174.900 -0.054 0.000 0.975 101 G CA 0.640 45.696 45.100 -0.074 0.000 0.642 101 G HN 1.887 nan 8.290 nan 0.000 0.536 102 G N -1.325 107.467 108.800 -0.013 0.000 2.184 102 G HA2 0.178 2.999 3.960 -1.898 0.000 0.206 102 G HA3 0.178 2.999 3.960 -1.898 0.000 0.206 102 G C 1.592 176.529 174.900 0.062 0.000 0.995 102 G CA 1.182 46.308 45.100 0.045 0.000 0.651 102 G HN 1.970 nan 8.290 nan 0.000 0.511 103 A N 0.615 123.456 122.820 0.035 0.000 1.908 103 A HA 0.037 3.218 4.320 -1.898 0.000 0.218 103 A C 2.134 179.743 177.584 0.042 0.000 1.181 103 A CA 2.204 54.264 52.037 0.040 0.000 0.627 103 A CB -0.417 18.598 19.000 0.025 0.000 0.818 103 A HN 0.412 nan 8.150 nan 0.000 0.445 104 K N -0.674 119.745 120.400 0.032 0.000 2.360 104 K HA 0.020 3.201 4.320 -1.898 0.000 0.201 104 K C 1.082 177.704 176.600 0.036 0.000 1.046 104 K CA 0.845 57.149 56.287 0.029 0.000 0.945 104 K CB -0.199 32.314 32.500 0.022 0.000 0.750 104 K HN 0.528 nan 8.250 nan 0.000 0.464 105 L N -0.023 121.228 121.223 0.048 0.000 2.693 105 L HA 0.054 3.255 4.340 -1.898 0.000 0.235 105 L C 1.028 177.938 176.870 0.067 0.000 1.127 105 L CA 0.305 55.178 54.840 0.054 0.000 0.914 105 L CB 0.512 42.606 42.059 0.059 0.000 1.193 105 L HN 0.078 nan 8.230 nan 0.000 0.502 106 T N -5.206 109.393 114.554 0.075 0.000 3.337 106 T HA 0.209 3.420 4.350 -1.898 0.000 0.299 106 T C 0.445 175.197 174.700 0.087 0.000 0.998 106 T CA -0.499 61.657 62.100 0.092 0.000 0.948 106 T CB -0.252 68.692 68.868 0.126 0.000 1.170 106 T HN -0.061 nan 8.240 nan 0.000 0.508 107 N N 3.227 121.964 118.700 0.062 0.000 2.416 107 N HA 0.252 3.853 4.740 -1.898 0.000 0.271 107 N C -0.202 175.337 175.510 0.050 0.000 1.245 107 N CA 0.191 53.269 53.050 0.047 0.000 0.940 107 N CB 1.384 39.886 38.487 0.025 0.000 1.175 107 N HN 0.519 nan 8.380 nan 0.000 0.483 108 V N 0.693 120.646 119.914 0.065 0.000 2.407 108 V HA 0.449 3.430 4.120 -1.898 0.000 0.291 108 V C 0.187 176.314 176.094 0.054 0.000 1.018 108 V CA -1.269 61.072 62.300 0.069 0.000 0.842 108 V CB 1.466 33.347 31.823 0.096 0.000 0.996 108 V HN 0.322 nan 8.190 nan 0.000 0.426 109 N N 4.452 123.171 118.700 0.033 0.000 2.424 109 N HA 0.418 4.019 4.740 -1.898 0.000 0.257 109 N C -2.688 172.846 175.510 0.040 0.000 1.250 109 N CA -1.437 51.624 53.050 0.018 0.000 0.946 109 N CB 0.800 39.291 38.487 0.008 0.000 1.175 109 N HN 0.435 nan 8.380 nan 0.000 0.477 110 P HA 0.042 nan 4.420 nan 0.000 0.264 110 P C 0.744 178.066 177.300 0.036 0.000 1.183 110 P CA 0.761 63.889 63.100 0.047 0.000 0.763 110 P CB 0.253 31.975 31.700 0.036 0.000 0.807 111 G N 1.441 110.265 108.800 0.039 0.000 2.175 111 G HA2 -0.211 2.610 3.960 -1.898 0.000 0.244 111 G HA3 -0.211 2.610 3.960 -1.898 0.000 0.244 111 G C -0.027 174.894 174.900 0.034 0.000 0.982 111 G CA -0.192 44.927 45.100 0.032 0.000 0.641 111 G HN 0.553 nan 8.290 nan 0.000 0.527 112 E N -0.081 120.144 120.200 0.042 0.000 2.281 112 E HA 0.664 3.875 4.350 -1.898 0.000 0.262 112 E C 0.154 176.786 176.600 0.054 0.000 0.933 112 E CA -0.666 55.760 56.400 0.043 0.000 0.809 112 E CB 1.280 31.005 29.700 0.041 0.000 1.242 112 E HN 0.567 nan 8.360 nan 0.000 0.418 113 Q N -0.342 119.489 119.800 0.052 0.000 2.565 113 Q HA 0.836 4.037 4.340 -1.898 0.000 0.294 113 Q C -1.794 174.242 176.000 0.060 0.000 1.005 113 Q CA -1.170 54.670 55.803 0.061 0.000 0.771 113 Q CB 2.146 30.918 28.738 0.056 0.000 1.486 113 Q HN 0.483 nan 8.270 nan 0.000 0.422 114 A N 0.515 123.377 122.820 0.070 0.000 2.606 114 A HA 0.794 3.975 4.320 -1.898 0.000 0.293 114 A C -1.265 176.363 177.584 0.074 0.000 1.082 114 A CA -0.622 51.456 52.037 0.068 0.000 0.685 114 A CB 2.337 21.382 19.000 0.075 0.000 1.284 114 A HN 0.612 nan 8.150 nan 0.000 0.408 115 T N 1.470 116.063 114.554 0.065 0.000 2.840 115 T HA 0.544 3.755 4.350 -1.898 0.000 0.287 115 T C -1.045 173.694 174.700 0.066 0.000 0.991 115 T CA -0.172 61.966 62.100 0.063 0.000 0.964 115 T CB 0.915 69.811 68.868 0.047 0.000 0.954 115 T HN 0.742 nan 8.240 nan 0.000 0.438 116 L N 3.182 124.454 121.223 0.081 0.000 2.329 116 L HA 0.746 3.947 4.340 -1.898 0.000 0.279 116 L C -0.262 176.642 176.870 0.057 0.000 1.014 116 L CA -0.615 54.282 54.840 0.097 0.000 0.814 116 L CB 1.402 43.557 42.059 0.160 0.000 1.257 116 L HN 0.556 nan 8.230 nan 0.000 0.424 117 R N 4.221 124.756 120.500 0.058 0.000 2.599 117 R HA 0.702 3.903 4.340 -1.898 0.000 0.295 117 R C -1.823 174.539 176.300 0.104 0.000 0.963 117 R CA -0.554 55.541 56.100 -0.008 0.000 0.883 117 R CB 1.345 31.633 30.300 -0.020 0.000 1.171 117 R HN 0.672 nan 8.270 nan 0.000 0.450 118 F N 0.253 120.166 119.950 -0.060 0.000 2.645 118 F HA 0.473 3.862 4.527 -1.897 0.000 0.310 118 F C -1.335 174.401 175.800 -0.108 0.000 1.102 118 F CA -1.276 56.681 58.000 -0.071 0.000 0.952 118 F CB 1.261 40.166 39.000 -0.159 0.000 1.326 118 F HN 0.306 nan 8.300 nan 0.000 0.456 119 K N 2.049 122.449 120.400 0.000 0.000 2.312 119 K HA 0.664 3.845 4.320 -1.898 0.000 0.287 119 K C -0.335 176.150 176.600 -0.192 0.000 1.062 119 K CA -0.427 55.598 56.287 -0.436 0.000 0.934 119 K CB 1.100 33.312 32.500 -0.481 0.000 1.027 119 K HN 0.923 nan 8.250 nan 0.000 0.478 120 A N 4.867 127.498 122.820 -0.315 0.000 2.990 120 A HA 0.056 3.237 4.320 -1.898 0.000 0.282 120 A C 0.169 177.657 177.584 -0.161 0.000 1.688 120 A CA -0.426 51.515 52.037 -0.160 0.000 1.391 120 A CB -0.376 18.519 19.000 -0.174 0.000 1.112 120 A HN 0.889 nan 8.150 nan 0.000 0.588 121 D N 0.419 120.736 120.400 -0.139 0.000 2.339 121 D HA 0.023 3.524 4.640 -1.898 0.000 0.217 121 D C 0.380 176.659 176.300 -0.034 0.000 1.050 121 D CA 0.271 54.211 54.000 -0.100 0.000 0.856 121 D CB 0.115 40.858 40.800 -0.095 0.000 0.922 121 D HN 0.488 nan 8.370 nan 0.000 0.518 122 R N 0.221 120.706 120.500 -0.025 0.000 2.575 122 R HA 0.410 3.611 4.340 -1.898 0.000 0.293 122 R C -0.483 175.939 176.300 0.203 0.000 0.983 122 R CA -0.645 55.508 56.100 0.089 0.000 0.887 122 R CB 1.986 32.369 30.300 0.138 0.000 1.184 122 R HN 0.069 nan 8.270 nan 0.000 0.445 123 S N 1.072 116.896 115.700 0.206 0.000 2.580 123 S HA 0.803 4.134 4.470 -1.898 0.000 0.274 123 S C 0.484 175.149 174.600 0.108 0.000 1.329 123 S CA 0.223 58.562 58.200 0.231 0.000 1.036 123 S CB 1.527 64.863 63.200 0.226 0.000 0.919 123 S HN 0.922 nan 8.310 nan 0.000 0.515 124 G N 1.063 109.794 108.800 -0.115 0.000 2.369 124 G HA2 0.346 3.167 3.960 -1.898 0.000 0.307 124 G HA3 0.346 3.167 3.960 -1.898 0.000 0.307 124 G C -0.644 173.860 174.900 -0.660 0.000 1.327 124 G CA -0.422 44.060 45.100 -1.030 0.000 0.963 124 G HN 1.468 nan 8.290 nan 0.000 0.590 125 T N -1.387 112.657 114.554 -0.850 0.000 2.799 125 T HA 0.741 3.952 4.350 -1.898 0.000 0.286 125 T C -0.775 173.653 174.700 -0.453 0.000 0.973 125 T CA -0.409 61.474 62.100 -0.361 0.000 1.035 125 T CB 1.083 69.797 68.868 -0.257 0.000 0.932 125 T HN 0.637 nan 8.240 nan 0.000 0.469 126 F N 1.309 121.216 119.950 -0.071 0.000 2.540 126 F HA 0.518 3.910 4.527 -1.891 0.000 0.317 126 F C 0.060 175.823 175.800 -0.062 0.000 1.104 126 F CA -1.364 56.625 58.000 -0.017 0.000 0.913 126 F CB 1.916 40.952 39.000 0.058 0.000 1.170 126 F HN 0.369 nan 8.300 nan 0.000 0.450 127 V N 3.367 123.274 119.914 -0.011 0.000 2.715 127 V HA 0.061 3.042 4.120 -1.898 0.000 0.299 127 V C -0.640 175.248 176.094 -0.343 0.000 1.054 127 V CA -0.150 61.975 62.300 -0.291 0.000 1.077 127 V CB 0.376 31.939 31.823 -0.435 0.000 0.972 127 V HN 0.634 nan 8.190 nan 0.000 0.484 128 Y N 3.382 123.456 120.300 -0.377 0.000 2.468 128 Y HA 0.865 4.278 4.550 -1.895 0.000 0.342 128 Y C -0.461 175.205 175.900 -0.391 0.000 1.021 128 Y CA -1.365 56.363 58.100 -0.620 0.000 1.079 128 Y CB 1.356 39.139 38.460 -1.130 0.000 1.226 128 Y HN 0.851 nan 8.280 nan 0.000 0.460 129 H N 0.233 119.214 119.070 -0.148 0.000 3.037 129 H HA 0.504 3.921 4.556 -1.898 0.000 0.355 129 H C -1.418 174.055 175.328 0.243 0.000 1.263 129 H CA -1.563 54.531 56.048 0.076 0.000 1.129 129 H CB 0.776 30.544 29.762 0.009 0.000 1.861 129 H HN 1.115 nan 8.280 nan 0.000 0.546 130 C N 1.813 121.443 119.300 0.550 0.000 2.652 130 C HA 0.739 4.060 4.460 -1.898 0.000 0.412 130 C C 0.753 175.948 174.990 0.341 0.000 1.294 130 C CA 0.682 59.930 59.018 0.383 0.000 2.127 130 C CB -1.107 26.784 27.740 0.252 0.000 2.691 130 C HN 0.961 nan 8.230 nan 0.000 0.615 131 A N 6.713 129.643 122.820 0.183 0.000 3.422 131 A HA 0.511 3.692 4.320 -1.898 0.000 0.271 131 A C -2.904 174.692 177.584 0.019 0.000 1.104 131 A CA -0.683 51.443 52.037 0.148 0.000 0.899 131 A CB 0.201 19.320 19.000 0.199 0.000 1.309 131 A HN 0.723 nan 8.150 nan 0.000 0.580 132 P HA 0.193 nan 4.420 nan 0.000 0.280 132 P C -0.047 177.206 177.300 -0.077 0.000 1.244 132 P CA -0.089 62.922 63.100 -0.150 0.000 0.784 132 P CB 0.652 32.132 31.700 -0.366 0.000 0.913 133 E N 1.903 122.081 120.200 -0.037 0.000 2.529 133 E HA 0.093 3.304 4.350 -1.898 0.000 0.259 133 E C 1.173 177.771 176.600 -0.003 0.000 0.966 133 E CA 1.115 57.511 56.400 -0.006 0.000 0.937 133 E CB -0.410 29.288 29.700 -0.003 0.000 0.923 133 E HN 0.799 nan 8.360 nan 0.000 0.468 134 G N 3.996 112.811 108.800 0.025 0.000 2.267 134 G HA2 -0.304 2.517 3.960 -1.898 0.000 0.257 134 G HA3 -0.304 2.517 3.960 -1.898 0.000 0.257 134 G C 0.598 175.553 174.900 0.090 0.000 0.998 134 G CA 0.728 45.855 45.100 0.044 0.000 0.620 134 G HN 0.622 nan 8.290 nan 0.000 0.529 135 M N -0.433 119.223 119.600 0.094 0.000 2.875 135 M HA 0.603 3.944 4.480 -1.898 0.000 0.403 135 M C 1.197 177.643 176.300 0.243 0.000 1.304 135 M CA -0.439 55.004 55.300 0.239 0.000 0.854 135 M CB 0.639 33.454 32.600 0.359 0.000 1.415 135 M HN -0.080 nan 8.290 nan 0.000 0.505 136 V N 1.639 121.646 119.914 0.155 0.000 2.237 136 V HA -0.099 2.882 4.120 -1.898 0.000 0.245 136 V C -0.346 175.863 176.094 0.192 0.000 1.046 136 V CA 2.130 64.518 62.300 0.146 0.000 1.007 136 V CB -1.707 30.189 31.823 0.122 0.000 0.638 136 V HN 0.364 nan 8.190 nan 0.000 0.445 137 P HA -0.199 nan 4.420 nan 0.000 0.215 137 P C 1.363 178.819 177.300 0.259 0.000 1.153 137 P CA 1.658 64.849 63.100 0.151 0.000 0.853 137 P CB -0.183 31.574 31.700 0.096 0.000 0.788 138 W N 0.451 121.844 121.300 0.154 0.000 2.355 138 W HA -0.168 3.352 4.660 -1.901 0.000 0.309 138 W C 2.392 179.019 176.519 0.179 0.000 1.206 138 W CA 1.619 59.072 57.345 0.179 0.000 1.284 138 W CB -1.345 28.288 29.460 0.289 0.000 1.145 138 W HN 0.122 nan 8.180 nan 0.000 0.502 139 H N -1.209 117.858 119.070 -0.004 0.000 2.389 139 H HA -0.133 3.283 4.556 -1.899 0.000 0.299 139 H C 2.172 177.458 175.328 -0.070 0.000 1.081 139 H CA 1.962 57.901 56.048 -0.182 0.000 1.345 139 H CB -0.375 29.355 29.762 -0.054 0.000 1.393 139 H HN 0.025 nan 8.280 nan 0.000 0.520 140 V N 1.198 121.202 119.914 0.151 0.000 2.270 140 V HA -0.214 2.767 4.120 -1.898 0.000 0.245 140 V C 2.876 179.053 176.094 0.138 0.000 1.043 140 V CA 1.682 64.048 62.300 0.110 0.000 1.014 140 V CB -0.592 31.227 31.823 -0.008 0.000 0.645 140 V HN 0.387 nan 8.190 nan 0.000 0.447 141 V N -2.115 117.894 119.914 0.159 0.000 2.759 141 V HA -0.118 2.864 4.120 -1.898 0.000 0.256 141 V C 2.026 178.228 176.094 0.181 0.000 1.080 141 V CA 2.100 64.544 62.300 0.241 0.000 1.101 141 V CB -0.686 31.349 31.823 0.352 0.000 0.698 141 V HN 0.464 nan 8.190 nan 0.000 0.477 142 S N 0.514 116.227 115.700 0.021 0.000 2.561 142 S HA 0.398 3.729 4.470 -1.898 0.000 0.225 142 S C 1.523 176.021 174.600 -0.170 0.000 0.977 142 S CA 0.975 59.099 58.200 -0.126 0.000 0.926 142 S CB 0.313 63.268 63.200 -0.409 0.000 0.769 142 S HN 1.281 nan 8.310 nan 0.000 0.533 143 G N 0.818 109.571 108.800 -0.077 0.000 2.370 143 G HA2 -0.127 2.694 3.960 -1.898 0.000 0.174 143 G HA3 -0.127 2.694 3.960 -1.898 0.000 0.174 143 G C 0.141 175.041 174.900 0.000 0.000 1.002 143 G CA -0.610 44.377 45.100 -0.188 0.000 0.730 143 G HN 0.386 nan 8.290 nan 0.000 0.497 144 M N 2.883 122.509 119.600 0.044 0.000 3.396 144 M HA 0.438 3.779 4.480 -1.898 0.000 0.255 144 M C 0.430 176.976 176.300 0.411 0.000 1.398 144 M CA 0.368 55.713 55.300 0.075 0.000 1.554 144 M CB 0.108 32.599 32.600 -0.183 0.000 1.070 144 M HN 0.453 nan 8.290 nan 0.000 0.587 145 S N -0.499 115.426 115.700 0.374 0.000 2.596 145 S HA 1.002 4.333 4.470 -1.898 0.000 0.270 145 S C -0.512 173.936 174.600 -0.254 0.000 1.155 145 S CA -0.516 57.713 58.200 0.049 0.000 0.827 145 S CB 2.550 65.739 63.200 -0.018 0.000 1.130 145 S HN 0.584 nan 8.310 nan 0.000 0.467 146 G N -0.046 108.171 108.800 -0.971 0.000 2.561 146 G HA2 0.623 3.444 3.960 -1.898 0.000 0.310 146 G HA3 0.623 3.444 3.960 -1.898 0.000 0.310 146 G C -1.622 172.745 174.900 -0.889 0.000 1.292 146 G CA -0.541 44.035 45.100 -0.874 0.000 0.811 146 G HN 0.892 nan 8.290 nan 0.000 0.482 147 T N 0.460 114.821 114.554 -0.321 0.000 2.841 147 T HA 0.533 3.744 4.350 -1.898 0.000 0.283 147 T C -0.896 173.935 174.700 0.218 0.000 1.000 147 T CA -0.281 61.787 62.100 -0.053 0.000 0.977 147 T CB 1.731 70.571 68.868 -0.048 0.000 0.979 147 T HN 0.609 nan 8.240 nan 0.000 0.446 148 L N 4.026 125.429 121.223 0.300 0.000 2.257 148 L HA 0.646 3.847 4.340 -1.898 0.000 0.290 148 L C -0.350 176.643 176.870 0.206 0.000 1.044 148 L CA -0.441 54.557 54.840 0.264 0.000 0.810 148 L CB 0.778 43.062 42.059 0.375 0.000 1.193 148 L HN 0.728 nan 8.230 nan 0.000 0.425 149 M N 5.914 125.570 119.600 0.093 0.000 2.113 149 M HA 0.473 3.814 4.480 -1.898 0.000 0.352 149 M C -1.407 174.940 176.300 0.077 0.000 1.170 149 M CA -0.530 54.818 55.300 0.080 0.000 1.053 149 M CB 0.973 33.570 32.600 -0.005 0.000 1.601 149 M HN 0.427 nan 8.290 nan 0.000 0.459 150 V N 7.227 127.245 119.914 0.172 0.000 2.311 150 V HA 0.331 3.312 4.120 -1.898 0.000 0.275 150 V C -0.052 176.147 176.094 0.174 0.000 1.022 150 V CA -0.643 61.732 62.300 0.124 0.000 0.830 150 V CB 0.697 32.610 31.823 0.151 0.000 1.012 150 V HN 0.819 nan 8.190 nan 0.000 0.452 151 L N 7.231 128.450 121.223 -0.006 0.000 2.395 151 L HA 0.396 3.597 4.340 -1.898 0.000 0.269 151 L C -2.147 174.774 176.870 0.086 0.000 1.133 151 L CA -1.641 53.194 54.840 -0.008 0.000 0.812 151 L CB 1.083 43.017 42.059 -0.208 0.000 1.125 151 L HN 0.380 nan 8.230 nan 0.000 0.452 152 P HA 0.085 nan 4.420 nan 0.000 0.271 152 P C 0.045 177.440 177.300 0.158 0.000 1.218 152 P CA -0.309 62.850 63.100 0.099 0.000 0.780 152 P CB 0.622 32.346 31.700 0.040 0.000 0.901 153 R N 1.849 122.431 120.500 0.136 0.000 2.127 153 R HA -0.188 3.013 4.340 -1.898 0.000 0.238 153 R C 0.994 177.311 176.300 0.029 0.000 1.134 153 R CA 1.681 57.834 56.100 0.089 0.000 0.975 153 R CB -0.329 29.984 30.300 0.022 0.000 0.865 153 R HN 0.433 nan 8.270 nan 0.000 0.447 154 D N -0.489 119.925 120.400 0.022 0.000 2.358 154 D HA 0.164 3.665 4.640 -1.898 0.000 0.224 154 D C -0.042 176.250 176.300 -0.013 0.000 1.123 154 D CA 0.825 54.821 54.000 -0.006 0.000 0.833 154 D CB 0.344 41.137 40.800 -0.011 0.000 0.946 154 D HN 0.451 nan 8.370 nan 0.000 0.505 155 G N -0.095 108.707 108.800 0.003 0.000 2.828 155 G HA2 -0.235 2.586 3.960 -1.898 0.000 0.463 155 G HA3 -0.235 2.586 3.960 -1.898 0.000 0.463 155 G C -0.357 174.477 174.900 -0.109 0.000 1.394 155 G CA -0.413 44.659 45.100 -0.047 0.000 0.862 155 G HN 0.257 nan 8.290 nan 0.000 0.540 156 L N 0.346 121.464 121.223 -0.174 0.000 2.452 156 L HA 0.528 3.729 4.340 -1.898 0.000 0.267 156 L C 0.522 177.348 176.870 -0.074 0.000 1.188 156 L CA -0.329 54.379 54.840 -0.219 0.000 0.821 156 L CB 0.677 42.567 42.059 -0.281 0.000 1.102 156 L HN 0.448 nan 8.230 nan 0.000 0.470 157 K N 1.288 121.690 120.400 0.005 0.000 2.464 157 K HA 0.316 3.497 4.320 -1.898 0.000 0.253 157 K C -1.036 175.516 176.600 -0.080 0.000 0.933 157 K CA -0.856 55.412 56.287 -0.033 0.000 0.801 157 K CB 2.142 34.637 32.500 -0.009 0.000 1.271 157 K HN 0.599 nan 8.250 nan 0.000 0.430 158 D N 1.152 121.361 120.400 -0.317 0.000 2.414 158 D HA 0.167 3.668 4.640 -1.898 0.000 0.251 158 D C -1.700 174.434 176.300 -0.277 0.000 1.252 158 D CA -1.503 52.142 54.000 -0.591 0.000 0.999 158 D CB 0.209 40.406 40.800 -1.004 0.000 1.093 158 D HN 0.073 nan 8.370 nan 0.000 0.515 159 P HA -0.080 nan 4.420 nan 0.000 0.222 159 P C 0.659 177.939 177.300 -0.034 0.000 1.147 159 P CA 1.306 64.369 63.100 -0.062 0.000 0.790 159 P CB 0.153 31.858 31.700 0.009 0.000 0.780 160 Q N -1.762 118.005 119.800 -0.055 0.000 2.360 160 Q HA 0.336 3.537 4.340 -1.898 0.000 0.202 160 Q C 1.346 177.325 176.000 -0.036 0.000 0.915 160 Q CA 0.660 56.447 55.803 -0.028 0.000 0.943 160 Q CB -0.570 28.159 28.738 -0.015 0.000 1.064 160 Q HN 0.187 nan 8.270 nan 0.000 0.511 161 G N 0.265 109.033 108.800 -0.054 0.000 2.143 161 G HA2 -0.297 2.524 3.960 -1.898 0.000 0.249 161 G HA3 -0.297 2.524 3.960 -1.898 0.000 0.249 161 G C -0.075 174.792 174.900 -0.055 0.000 0.981 161 G CA -0.029 45.047 45.100 -0.041 0.000 0.665 161 G HN 0.240 nan 8.290 nan 0.000 0.528 162 K N 1.360 121.710 120.400 -0.083 0.000 2.185 162 K HA 0.392 3.573 4.320 -1.898 0.000 0.271 162 K C -2.156 174.383 176.600 -0.102 0.000 1.013 162 K CA -1.568 54.672 56.287 -0.079 0.000 0.943 162 K CB 1.075 33.532 32.500 -0.072 0.000 0.998 162 K HN 0.082 nan 8.250 nan 0.000 0.468 163 P HA 0.055 nan 4.420 nan 0.000 0.268 163 P C -0.752 176.510 177.300 -0.062 0.000 1.205 163 P CA 0.355 63.421 63.100 -0.057 0.000 0.771 163 P CB 0.582 32.262 31.700 -0.033 0.000 0.858 164 L N 3.494 124.682 121.223 -0.059 0.000 2.354 164 L HA 0.593 3.794 4.340 -1.898 0.000 0.264 164 L C 0.462 177.360 176.870 0.046 0.000 1.008 164 L CA -0.803 54.012 54.840 -0.042 0.000 0.819 164 L CB 2.050 44.029 42.059 -0.134 0.000 1.339 164 L HN 0.611 nan 8.230 nan 0.000 0.420 165 H N 0.319 119.369 119.070 -0.032 0.000 3.017 165 H HA 0.446 3.864 4.556 -1.897 0.000 0.346 165 H C -2.001 173.337 175.328 0.018 0.000 1.286 165 H CA -0.815 55.172 56.048 -0.101 0.000 1.120 165 H CB 1.681 31.345 29.762 -0.163 0.000 1.860 165 H HN 0.509 nan 8.280 nan 0.000 0.542 166 Y N -0.523 119.743 120.300 -0.057 0.000 2.524 166 Y HA 0.426 3.839 4.550 -1.896 0.000 0.344 166 Y C 0.088 176.030 175.900 0.070 0.000 1.012 166 Y CA -1.136 56.913 58.100 -0.085 0.000 1.068 166 Y CB 1.210 39.644 38.460 -0.043 0.000 1.249 166 Y HN 0.454 nan 8.280 nan 0.000 0.468 167 D N 0.761 121.262 120.400 0.167 0.000 2.346 167 D HA 0.050 3.551 4.640 -1.898 0.000 0.206 167 D C 0.087 176.443 176.300 0.092 0.000 1.001 167 D CA 0.706 54.775 54.000 0.115 0.000 0.871 167 D CB 0.497 41.367 40.800 0.117 0.000 0.943 167 D HN 0.624 nan 8.370 nan 0.000 0.518 168 R N 0.250 120.845 120.500 0.158 0.000 2.561 168 R HA 0.536 3.737 4.340 -1.898 0.000 0.266 168 R C -2.091 174.175 176.300 -0.055 0.000 1.091 168 R CA -0.538 55.561 56.100 -0.000 0.000 0.927 168 R CB 1.430 31.677 30.300 -0.089 0.000 1.240 168 R HN -0.145 nan 8.270 nan 0.000 0.449 169 A N 3.465 126.171 122.820 -0.189 0.000 2.342 169 A HA 0.772 3.953 4.320 -1.898 0.000 0.323 169 A C -1.721 175.628 177.584 -0.392 0.000 1.125 169 A CA -0.509 51.364 52.037 -0.274 0.000 0.785 169 A CB 0.880 19.777 19.000 -0.172 0.000 1.221 169 A HN 0.573 nan 8.150 nan 0.000 0.463 170 Y N -0.313 119.954 120.300 -0.054 0.000 2.536 170 Y HA 0.696 4.106 4.550 -1.900 0.000 0.347 170 Y C 0.512 176.367 175.900 -0.075 0.000 1.000 170 Y CA -0.581 57.491 58.100 -0.046 0.000 1.051 170 Y CB 2.631 41.058 38.460 -0.054 0.000 1.259 170 Y HN 0.590 nan 8.280 nan 0.000 0.468 171 T N 3.573 118.204 114.554 0.129 0.000 2.812 171 T HA 0.726 3.937 4.350 -1.898 0.000 0.282 171 T C -1.375 173.301 174.700 -0.039 0.000 0.990 171 T CA -0.386 61.725 62.100 0.018 0.000 0.960 171 T CB 0.023 68.898 68.868 0.012 0.000 0.948 171 T HN 0.387 nan 8.240 nan 0.000 0.438 172 I N 4.231 124.707 120.570 -0.156 0.000 2.418 172 I HA 0.565 3.596 4.170 -1.898 0.000 0.287 172 I C 0.657 176.514 176.117 -0.433 0.000 1.008 172 I CA -0.366 60.734 61.300 -0.334 0.000 1.104 172 I CB 2.036 39.704 38.000 -0.554 0.000 1.264 172 I HN 0.722 nan 8.210 nan 0.000 0.438 173 G N 4.203 112.860 108.800 -0.238 0.000 2.372 173 G HA2 0.575 3.396 3.960 -1.898 0.000 0.323 173 G HA3 0.575 3.396 3.960 -1.898 0.000 0.323 173 G C -1.032 173.721 174.900 -0.245 0.000 1.152 173 G CA -0.390 44.556 45.100 -0.256 0.000 0.906 173 G HN 0.586 nan 8.290 nan 0.000 0.460 174 E N 1.796 121.722 120.200 -0.458 0.000 2.158 174 E HA 0.537 3.748 4.350 -1.898 0.000 0.271 174 E C -1.362 174.976 176.600 -0.437 0.000 0.911 174 E CA -0.715 55.616 56.400 -0.114 0.000 0.767 174 E CB 1.059 30.852 29.700 0.155 0.000 1.120 174 E HN 0.261 nan 8.360 nan 0.000 0.405 175 F N 3.905 123.890 119.950 0.058 0.000 2.445 175 F HA 0.182 3.576 4.527 -1.889 0.000 0.348 175 F C -0.309 175.482 175.800 -0.014 0.000 1.125 175 F CA -1.106 56.903 58.000 0.015 0.000 0.983 175 F CB 1.246 40.243 39.000 -0.006 0.000 1.198 175 F HN 0.345 nan 8.300 nan 0.000 0.436 176 D N 5.030 125.477 120.400 0.078 0.000 2.325 176 D HA 0.261 3.762 4.640 -1.898 0.000 0.251 176 D C -0.396 175.800 176.300 -0.174 0.000 1.196 176 D CA 0.003 53.966 54.000 -0.063 0.000 0.866 176 D CB 1.249 42.036 40.800 -0.021 0.000 1.101 176 D HN 0.381 nan 8.370 nan 0.000 0.476 177 L N 1.708 122.752 121.223 -0.299 0.000 2.334 177 L HA 0.357 3.558 4.340 -1.898 0.000 0.272 177 L C -0.624 175.940 176.870 -0.509 0.000 1.020 177 L CA -1.166 53.543 54.840 -0.219 0.000 0.812 177 L CB 1.101 43.120 42.059 -0.066 0.000 1.264 177 L HN 0.350 nan 8.230 nan 0.000 0.439 178 Y N 2.375 122.747 120.300 0.121 0.000 2.658 178 Y HA 0.361 3.768 4.550 -1.904 0.000 0.362 178 Y C -0.239 175.748 175.900 0.144 0.000 1.017 178 Y CA -0.723 57.451 58.100 0.125 0.000 1.134 178 Y CB 0.479 39.001 38.460 0.103 0.000 1.144 178 Y HN 0.247 nan 8.280 nan 0.000 0.655 179 I N 3.787 124.489 120.570 0.221 0.000 2.352 179 I HA 0.262 3.293 4.170 -1.898 0.000 0.290 179 I C -2.346 173.998 176.117 0.379 0.000 1.036 179 I CA -2.811 58.627 61.300 0.231 0.000 1.336 179 I CB 0.541 38.542 38.000 0.001 0.000 1.407 179 I HN 0.184 nan 8.210 nan 0.000 0.497 180 P HA 0.278 nan 4.420 nan 0.000 0.272 180 P C -0.646 176.831 177.300 0.295 0.000 1.230 180 P CA -0.371 62.910 63.100 0.303 0.000 0.788 180 P CB 0.861 32.743 31.700 0.304 0.000 0.949 181 K N 0.481 120.966 120.400 0.142 0.000 2.267 181 K HA 0.686 3.867 4.320 -1.898 0.000 0.246 181 K C 0.385 176.988 176.600 0.006 0.000 0.954 181 K CA -0.870 55.422 56.287 0.009 0.000 0.824 181 K CB 1.874 34.302 32.500 -0.119 0.000 1.167 181 K HN 0.529 nan 8.250 nan 0.000 0.431 182 G N 0.602 109.384 108.800 -0.029 0.000 2.557 182 G HA2 0.249 3.070 3.960 -1.898 0.000 0.302 182 G HA3 0.249 3.070 3.960 -1.898 0.000 0.302 182 G C -1.870 173.010 174.900 -0.033 0.000 1.311 182 G CA -1.275 43.811 45.100 -0.022 0.000 1.030 182 G HN 0.304 nan 8.290 nan 0.000 0.509 183 P HA -0.065 nan 4.420 nan 0.000 0.219 183 P C 1.048 178.327 177.300 -0.035 0.000 1.146 183 P CA 1.472 64.557 63.100 -0.025 0.000 0.808 183 P CB 0.124 31.813 31.700 -0.018 0.000 0.779 184 D N -1.833 118.542 120.400 -0.041 0.000 2.349 184 D HA 0.056 3.557 4.640 -1.898 0.000 0.224 184 D C 1.452 177.712 176.300 -0.067 0.000 1.029 184 D CA 0.737 54.709 54.000 -0.046 0.000 0.879 184 D CB -1.049 39.727 40.800 -0.041 0.000 0.906 184 D HN 0.226 nan 8.370 nan 0.000 0.528 185 G N -0.007 108.741 108.800 -0.086 0.000 2.179 185 G HA2 -0.319 2.502 3.960 -1.898 0.000 0.260 185 G HA3 -0.319 2.502 3.960 -1.898 0.000 0.260 185 G C 0.172 174.948 174.900 -0.207 0.000 0.977 185 G CA 0.311 45.331 45.100 -0.132 0.000 0.641 185 G HN 0.484 nan 8.290 nan 0.000 0.533 186 K N -0.349 119.956 120.400 -0.159 0.000 2.118 186 K HA 0.501 3.682 4.320 -1.898 0.000 0.264 186 K C -0.066 176.431 176.600 -0.172 0.000 1.000 186 K CA -0.813 55.375 56.287 -0.166 0.000 0.929 186 K CB 0.765 33.225 32.500 -0.066 0.000 1.021 186 K HN 0.129 nan 8.250 nan 0.000 0.463 187 Y N 1.786 122.091 120.300 0.008 0.000 2.497 187 Y HA -0.016 3.394 4.550 -1.899 0.000 0.334 187 Y C 0.904 176.777 175.900 -0.045 0.000 1.199 187 Y CA 0.325 58.435 58.100 0.016 0.000 1.425 187 Y CB 0.350 38.844 38.460 0.058 0.000 1.291 187 Y HN 0.196 nan 8.280 nan 0.000 0.562 188 K N 2.374 122.826 120.400 0.087 0.000 2.270 188 K HA 0.082 3.263 4.320 -1.898 0.000 0.276 188 K C -0.772 175.650 176.600 -0.297 0.000 1.023 188 K CA -0.469 55.700 56.287 -0.197 0.000 0.955 188 K CB 0.634 32.905 32.500 -0.381 0.000 0.975 188 K HN 0.583 nan 8.250 nan 0.000 0.471 189 D N 2.347 122.524 120.400 -0.372 0.000 2.408 189 D HA 0.188 3.689 4.640 -1.898 0.000 0.243 189 D C -1.364 174.718 176.300 -0.363 0.000 1.075 189 D CA -0.469 53.387 54.000 -0.239 0.000 0.832 189 D CB 0.535 41.275 40.800 -0.100 0.000 1.162 189 D HN 0.242 nan 8.370 nan 0.000 0.515 190 Y N 1.459 121.788 120.300 0.048 0.000 2.360 190 Y HA 0.464 3.874 4.550 -1.899 0.000 0.337 190 Y C 1.354 177.280 175.900 0.043 0.000 1.039 190 Y CA -0.850 57.281 58.100 0.051 0.000 1.109 190 Y CB 2.092 40.595 38.460 0.070 0.000 1.201 190 Y HN 0.489 nan 8.280 nan 0.000 0.458 191 A N 1.783 124.714 122.820 0.185 0.000 1.930 191 A HA -0.007 3.174 4.320 -1.898 0.000 0.217 191 A C 1.035 178.689 177.584 0.117 0.000 1.175 191 A CA 1.830 53.936 52.037 0.115 0.000 0.627 191 A CB -0.581 18.471 19.000 0.087 0.000 0.815 191 A HN 0.724 nan 8.150 nan 0.000 0.443 192 T N -5.170 109.472 114.554 0.147 0.000 2.901 192 T HA 0.490 3.701 4.350 -1.898 0.000 0.293 192 T C 0.621 175.399 174.700 0.130 0.000 1.084 192 T CA -0.143 62.025 62.100 0.114 0.000 1.008 192 T CB 1.076 69.996 68.868 0.087 0.000 1.170 192 T HN 0.179 nan 8.240 nan 0.000 0.509 193 L N 1.864 123.157 121.223 0.117 0.000 2.017 193 L HA 0.163 3.364 4.340 -1.898 0.000 0.208 193 L C 2.800 179.818 176.870 0.245 0.000 1.073 193 L CA 2.629 57.569 54.840 0.167 0.000 0.745 193 L CB -1.398 40.723 42.059 0.103 0.000 0.894 193 L HN 0.952 nan 8.230 nan 0.000 0.432 194 A N -0.742 122.183 122.820 0.176 0.000 1.948 194 A HA -0.265 2.916 4.320 -1.898 0.000 0.220 194 A C 2.150 179.746 177.584 0.019 0.000 1.177 194 A CA 2.025 54.129 52.037 0.111 0.000 0.636 194 A CB -0.709 18.326 19.000 0.058 0.000 0.815 194 A HN 0.659 nan 8.150 nan 0.000 0.449 195 E N 0.114 120.324 120.200 0.016 0.000 2.274 195 E HA -0.105 3.106 4.350 -1.898 0.000 0.194 195 E C 2.116 178.505 176.600 -0.352 0.000 0.996 195 E CA 1.008 57.390 56.400 -0.030 0.000 0.840 195 E CB -0.122 29.654 29.700 0.127 0.000 0.772 195 E HN 0.820 nan 8.360 nan 0.000 0.491 196 S N -0.143 115.226 115.700 -0.551 0.000 2.489 196 S HA -0.149 3.182 4.470 -1.898 0.000 0.228 196 S C 1.817 176.093 174.600 -0.540 0.000 0.995 196 S CA 0.155 57.713 58.200 -1.069 0.000 0.934 196 S CB -0.280 62.596 63.200 -0.539 0.000 0.771 196 S HN 0.374 nan 8.310 nan 0.000 0.522 197 Y N 2.973 122.938 120.300 -0.558 0.000 2.070 197 Y HA 0.058 3.468 4.550 -1.899 0.000 0.279 197 Y C 2.536 178.095 175.900 -0.568 0.000 1.134 197 Y CA 1.541 59.129 58.100 -0.852 0.000 1.113 197 Y CB -1.182 36.665 38.460 -1.022 0.000 0.981 197 Y HN 0.240 nan 8.280 nan 0.000 0.487 198 G N -0.194 108.283 108.800 -0.539 0.000 2.440 198 G HA2 -0.289 2.532 3.960 -1.898 0.000 0.218 198 G HA3 -0.289 2.532 3.960 -1.898 0.000 0.218 198 G C 1.335 176.018 174.900 -0.363 0.000 1.154 198 G CA 1.243 46.047 45.100 -0.494 0.000 0.767 198 G HN 0.446 nan 8.290 nan 0.000 0.552 199 D N 0.065 120.323 120.400 -0.236 0.000 2.144 199 D HA -0.059 3.442 4.640 -1.898 0.000 0.199 199 D C 2.740 178.976 176.300 -0.107 0.000 0.984 199 D CA 1.388 55.330 54.000 -0.096 0.000 0.834 199 D CB -0.500 40.337 40.800 0.063 0.000 0.955 199 D HN 0.233 nan 8.370 nan 0.000 0.465 200 T N 0.359 114.796 114.554 -0.195 0.000 2.777 200 T HA -0.074 3.137 4.350 -1.898 0.000 0.266 200 T C 2.257 176.853 174.700 -0.172 0.000 1.040 200 T CA 0.611 62.648 62.100 -0.104 0.000 1.141 200 T CB -0.262 68.570 68.868 -0.060 0.000 0.868 200 T HN -0.033 nan 8.240 nan 0.000 0.444 201 V N 1.829 121.510 119.914 -0.388 0.000 2.332 201 V HA -0.201 2.780 4.120 -1.898 0.000 0.248 201 V C 2.801 178.765 176.094 -0.218 0.000 1.055 201 V CA 1.516 63.600 62.300 -0.360 0.000 1.038 201 V CB -0.624 30.861 31.823 -0.563 0.000 0.651 201 V HN 0.408 nan 8.190 nan 0.000 0.450 202 Q N -0.248 119.444 119.800 -0.181 0.000 2.061 202 Q HA -0.158 3.043 4.340 -1.898 0.000 0.204 202 Q C 2.387 178.359 176.000 -0.046 0.000 0.984 202 Q CA 1.809 57.553 55.803 -0.098 0.000 0.846 202 Q CB -0.844 27.850 28.738 -0.072 0.000 0.902 202 Q HN 0.592 nan 8.270 nan 0.000 0.421 203 V N 0.993 120.905 119.914 -0.003 0.000 2.295 203 V HA -0.281 2.700 4.120 -1.898 0.000 0.246 203 V C 2.435 178.551 176.094 0.037 0.000 1.049 203 V CA 1.820 64.172 62.300 0.086 0.000 1.024 203 V CB -0.675 31.270 31.823 0.203 0.000 0.648 203 V HN 0.305 nan 8.190 nan 0.000 0.447 204 M N -0.357 119.160 119.600 -0.138 0.000 2.089 204 M HA -0.261 3.080 4.480 -1.898 0.000 0.257 204 M C 2.390 178.515 176.300 -0.291 0.000 1.071 204 M CA 2.043 57.041 55.300 -0.504 0.000 1.096 204 M CB -0.569 31.753 32.600 -0.463 0.000 1.330 204 M HN 0.205 nan 8.290 nan 0.000 0.403 205 R N -0.282 120.122 120.500 -0.159 0.000 2.241 205 R HA -0.102 3.099 4.340 -1.898 0.000 0.224 205 R C 2.192 178.463 176.300 -0.047 0.000 1.101 205 R CA 1.707 57.749 56.100 -0.096 0.000 0.995 205 R CB -0.782 29.472 30.300 -0.078 0.000 0.870 205 R HN 0.574 nan 8.270 nan 0.000 0.463 206 T N -1.482 113.061 114.554 -0.018 0.000 3.035 206 T HA 0.022 3.233 4.350 -1.898 0.000 0.268 206 T C 1.226 175.957 174.700 0.052 0.000 1.109 206 T CA 0.581 62.697 62.100 0.027 0.000 1.119 206 T CB -0.169 68.734 68.868 0.059 0.000 0.900 206 T HN 0.327 nan 8.240 nan 0.000 0.503 207 L N -0.198 121.056 121.223 0.052 0.000 4.625 207 L HA -0.146 3.055 4.340 -1.898 0.000 0.428 207 L C -0.315 176.695 176.870 0.234 0.000 1.129 207 L CA 0.714 55.624 54.840 0.116 0.000 0.978 207 L CB -2.916 39.182 42.059 0.065 0.000 2.043 207 L HN 0.354 nan 8.230 nan 0.000 0.847 208 T N 0.745 115.454 114.554 0.259 0.000 2.770 208 T HA 0.507 3.718 4.350 -1.898 0.000 0.297 208 T C -2.210 172.611 174.700 0.201 0.000 0.997 208 T CA -1.153 61.061 62.100 0.191 0.000 0.949 208 T CB 1.635 70.569 68.868 0.109 0.000 0.941 208 T HN -0.109 nan 8.240 nan 0.000 0.457 209 P HA 0.172 nan 4.420 nan 0.000 0.275 209 P C 0.810 178.011 177.300 -0.164 0.000 1.228 209 P CA -0.406 62.465 63.100 -0.383 0.000 0.786 209 P CB 0.691 32.143 31.700 -0.414 0.000 0.927 210 S N 0.788 116.401 115.700 -0.144 0.000 2.414 210 S HA -0.012 3.319 4.470 -1.898 0.000 0.227 210 S C 0.508 174.870 174.600 -0.397 0.000 1.022 210 S CA 0.736 58.875 58.200 -0.101 0.000 0.958 210 S CB -0.552 62.710 63.200 0.103 0.000 0.797 210 S HN 0.511 nan 8.310 nan 0.000 0.493 211 H N -0.465 118.503 119.070 -0.170 0.000 2.996 211 H HA 0.562 3.978 4.556 -1.899 0.000 0.368 211 H C -1.442 173.790 175.328 -0.161 0.000 1.185 211 H CA -0.861 55.094 56.048 -0.155 0.000 1.160 211 H CB 1.741 31.399 29.762 -0.173 0.000 1.820 211 H HN 0.148 nan 8.280 nan 0.000 0.547 212 I N 2.798 123.359 120.570 -0.015 0.000 2.497 212 I HA 0.239 3.270 4.170 -1.898 0.000 0.284 212 I C -0.263 175.829 176.117 -0.041 0.000 1.060 212 I CA -0.968 60.312 61.300 -0.032 0.000 1.071 212 I CB 1.935 39.896 38.000 -0.065 0.000 1.216 212 I HN 0.219 nan 8.210 nan 0.000 0.442 213 V N 2.000 121.942 119.914 0.046 0.000 2.769 213 V HA 0.609 3.590 4.120 -1.898 0.000 0.312 213 V C -0.737 175.511 176.094 0.256 0.000 1.061 213 V CA -0.717 61.606 62.300 0.038 0.000 0.931 213 V CB 2.150 33.990 31.823 0.027 0.000 1.010 213 V HN 0.335 nan 8.190 nan 0.000 0.433 214 F N 3.105 123.071 119.950 0.026 0.000 2.427 214 F HA 0.509 3.893 4.527 -1.906 0.000 0.352 214 F C 1.149 176.989 175.800 0.065 0.000 1.100 214 F CA -0.541 57.482 58.000 0.038 0.000 1.191 214 F CB 0.100 39.093 39.000 -0.012 0.000 1.128 214 F HN 0.852 nan 8.300 nan 0.000 0.533 215 N N 1.693 120.589 118.700 0.326 0.000 2.735 215 N HA -0.185 3.416 4.740 -1.898 0.000 0.248 215 N C 0.966 176.493 175.510 0.029 0.000 1.083 215 N CA 1.314 54.462 53.050 0.164 0.000 0.703 215 N CB -1.273 37.278 38.487 0.108 0.000 1.005 215 N HN 1.067 nan 8.380 nan 0.000 0.550 216 G N -1.727 107.054 108.800 -0.032 0.000 2.194 216 G HA2 -0.323 2.498 3.960 -1.898 0.000 0.236 216 G HA3 -0.323 2.498 3.960 -1.898 0.000 0.236 216 G C 0.003 174.835 174.900 -0.113 0.000 0.987 216 G CA 0.608 45.604 45.100 -0.174 0.000 0.635 216 G HN 0.717 nan 8.290 nan 0.000 0.520 217 K N -0.228 120.141 120.400 -0.050 0.000 2.572 217 K HA 0.498 3.679 4.320 -1.898 0.000 0.263 217 K C -0.026 176.542 176.600 -0.053 0.000 0.932 217 K CA -0.706 55.539 56.287 -0.069 0.000 0.838 217 K CB 1.836 34.296 32.500 -0.066 0.000 1.366 217 K HN 0.242 nan 8.250 nan 0.000 0.425 218 V N 2.926 122.800 119.914 -0.066 0.000 2.584 218 V HA 0.108 3.089 4.120 -1.898 0.000 0.303 218 V C 1.442 177.492 176.094 -0.073 0.000 1.035 218 V CA 1.952 64.209 62.300 -0.073 0.000 1.172 218 V CB 0.453 32.252 31.823 -0.039 0.000 0.896 218 V HN 1.096 nan 8.190 nan 0.000 0.486 219 G N 3.927 112.662 108.800 -0.108 0.000 2.168 219 G HA2 -0.258 2.563 3.960 -1.898 0.000 0.263 219 G HA3 -0.258 2.563 3.960 -1.898 0.000 0.263 219 G C 1.046 175.911 174.900 -0.059 0.000 0.977 219 G CA 0.612 45.652 45.100 -0.100 0.000 0.659 219 G HN 1.460 nan 8.290 nan 0.000 0.533 220 A N -0.388 122.414 122.820 -0.030 0.000 1.927 220 A HA 0.095 3.276 4.320 -1.898 0.000 0.220 220 A C 1.866 179.456 177.584 0.011 0.000 1.185 220 A CA 1.793 53.832 52.037 0.003 0.000 0.639 220 A CB -0.218 18.803 19.000 0.036 0.000 0.820 220 A HN 1.053 nan 8.150 nan 0.000 0.451 221 L N 0.723 121.955 121.223 0.015 0.000 3.073 221 L HA 0.232 3.433 4.340 -1.898 0.000 0.242 221 L C 0.321 177.174 176.870 -0.028 0.000 1.317 221 L CA -0.029 54.820 54.840 0.015 0.000 1.081 221 L CB -0.254 41.849 42.059 0.074 0.000 1.456 221 L HN 0.492 nan 8.230 nan 0.000 0.525 222 T N -4.503 110.028 114.554 -0.037 0.000 2.864 222 T HA 0.782 3.993 4.350 -1.898 0.000 0.289 222 T C 0.726 175.476 174.700 0.083 0.000 1.082 222 T CA 0.029 62.129 62.100 0.001 0.000 1.009 222 T CB 2.403 71.183 68.868 -0.147 0.000 1.234 222 T HN 0.298 nan 8.240 nan 0.000 0.526 223 G N 1.263 110.156 108.800 0.156 0.000 2.651 223 G HA2 -0.140 2.681 3.960 -1.898 0.000 0.315 223 G HA3 -0.140 2.681 3.960 -1.898 0.000 0.315 223 G C 1.358 176.301 174.900 0.071 0.000 1.258 223 G CA 1.374 46.534 45.100 0.099 0.000 1.002 223 G HN 1.914 nan 8.290 nan 0.000 0.551 224 A N -0.487 122.363 122.820 0.050 0.000 2.076 224 A HA -0.016 3.165 4.320 -1.898 0.000 0.220 224 A C 1.930 179.538 177.584 0.040 0.000 1.160 224 A CA 2.308 54.370 52.037 0.041 0.000 0.653 224 A CB -0.322 18.698 19.000 0.033 0.000 0.801 224 A HN 0.617 nan 8.150 nan 0.000 0.455 225 N N -0.120 118.603 118.700 0.038 0.000 2.230 225 N HA 0.262 3.863 4.740 -1.898 0.000 0.202 225 N C 0.415 175.936 175.510 0.019 0.000 1.119 225 N CA 0.636 53.703 53.050 0.028 0.000 0.851 225 N CB 0.040 38.539 38.487 0.021 0.000 0.990 225 N HN 0.446 nan 8.380 nan 0.000 0.497 226 A N 1.011 123.856 122.820 0.042 0.000 2.555 226 A HA 0.161 3.342 4.320 -1.898 0.000 0.233 226 A C 0.721 178.285 177.584 -0.034 0.000 1.060 226 A CA -0.030 52.035 52.037 0.046 0.000 0.759 226 A CB 0.128 19.193 19.000 0.109 0.000 0.995 226 A HN 0.260 nan 8.150 nan 0.000 0.506 227 L N 1.202 122.348 121.223 -0.128 0.000 2.464 227 L HA 0.419 3.620 4.340 -1.898 0.000 0.264 227 L C 0.993 177.784 176.870 -0.132 0.000 1.199 227 L CA 0.026 54.652 54.840 -0.357 0.000 0.818 227 L CB 0.428 42.054 42.059 -0.722 0.000 1.102 227 L HN 0.917 nan 8.230 nan 0.000 0.473 228 T N -1.181 113.369 114.554 -0.007 0.000 2.906 228 T HA 0.881 4.092 4.350 -1.898 0.000 0.295 228 T C -0.643 174.138 174.700 0.135 0.000 1.061 228 T CA -0.591 61.551 62.100 0.070 0.000 1.000 228 T CB 2.369 71.291 68.868 0.091 0.000 1.103 228 T HN 0.909 nan 8.240 nan 0.000 0.486 229 A N 1.443 124.253 122.820 -0.016 0.000 2.511 229 A HA 0.801 3.982 4.320 -1.898 0.000 0.293 229 A C -1.719 175.817 177.584 -0.079 0.000 1.098 229 A CA -1.192 50.831 52.037 -0.024 0.000 0.643 229 A CB 1.253 20.220 19.000 -0.054 0.000 1.302 229 A HN 0.864 nan 8.150 nan 0.000 0.446 230 K N 0.359 120.755 120.400 -0.006 0.000 2.385 230 K HA 0.596 3.777 4.320 -1.898 0.000 0.248 230 K C -0.751 175.892 176.600 0.073 0.000 0.955 230 K CA -0.911 55.387 56.287 0.018 0.000 0.816 230 K CB 2.273 34.801 32.500 0.046 0.000 1.250 230 K HN 0.455 nan 8.250 nan 0.000 0.434 231 V N 1.693 121.660 119.914 0.088 0.000 2.726 231 V HA -0.087 2.894 4.120 -1.898 0.000 0.304 231 V C 1.489 177.642 176.094 0.099 0.000 1.115 231 V CA 2.137 64.514 62.300 0.129 0.000 1.264 231 V CB -0.135 31.749 31.823 0.102 0.000 0.867 231 V HN 1.184 nan 8.190 nan 0.000 0.498 232 G N 3.225 112.078 108.800 0.088 0.000 2.199 232 G HA2 -0.252 2.569 3.960 -1.898 0.000 0.254 232 G HA3 -0.252 2.569 3.960 -1.898 0.000 0.254 232 G C 0.172 175.110 174.900 0.063 0.000 0.982 232 G CA 0.357 45.488 45.100 0.052 0.000 0.632 232 G HN 0.790 nan 8.290 nan 0.000 0.529 233 E N 0.901 121.165 120.200 0.106 0.000 2.266 233 E HA 0.553 3.764 4.350 -1.898 0.000 0.277 233 E C -0.351 176.307 176.600 0.097 0.000 1.018 233 E CA -0.221 56.248 56.400 0.116 0.000 0.840 233 E CB 0.657 30.443 29.700 0.143 0.000 1.082 233 E HN 0.107 nan 8.360 nan 0.000 0.395 234 T N 3.276 117.857 114.554 0.044 0.000 2.749 234 T HA 0.323 3.534 4.350 -1.898 0.000 0.287 234 T C -0.434 174.312 174.700 0.076 0.000 0.970 234 T CA -0.724 61.362 62.100 -0.023 0.000 0.980 234 T CB 0.793 69.558 68.868 -0.172 0.000 0.924 234 T HN 0.354 nan 8.240 nan 0.000 0.456 235 V N 2.510 122.479 119.914 0.091 0.000 2.547 235 V HA 0.765 3.746 4.120 -1.898 0.000 0.299 235 V C -0.399 175.732 176.094 0.061 0.000 1.040 235 V CA -1.245 61.132 62.300 0.129 0.000 0.913 235 V CB 1.363 33.350 31.823 0.272 0.000 0.992 235 V HN 0.708 nan 8.190 nan 0.000 0.449 236 L N 5.498 126.689 121.223 -0.053 0.000 2.272 236 L HA 0.609 3.810 4.340 -1.898 0.000 0.289 236 L C -0.638 176.182 176.870 -0.084 0.000 1.032 236 L CA -0.118 54.616 54.840 -0.176 0.000 0.810 236 L CB 0.933 42.572 42.059 -0.699 0.000 1.205 236 L HN 0.735 nan 8.230 nan 0.000 0.422 237 L N 7.082 128.302 121.223 -0.005 0.000 2.277 237 L HA 0.468 3.669 4.340 -1.898 0.000 0.284 237 L C -0.437 176.483 176.870 0.084 0.000 1.028 237 L CA -0.357 54.491 54.840 0.013 0.000 0.835 237 L CB 1.032 43.042 42.059 -0.081 0.000 1.215 237 L HN 0.568 nan 8.230 nan 0.000 0.425 238 I N 2.545 123.139 120.570 0.041 0.000 2.342 238 I HA 0.203 3.234 4.170 -1.898 0.000 0.291 238 I C -0.256 175.906 176.117 0.076 0.000 1.010 238 I CA -0.193 61.140 61.300 0.055 0.000 1.308 238 I CB 0.827 38.820 38.000 -0.013 0.000 1.400 238 I HN 0.551 nan 8.210 nan 0.000 0.488 239 H N 4.644 123.741 119.070 0.045 0.000 2.727 239 H HA 0.441 3.865 4.556 -1.887 0.000 0.330 239 H C -0.696 174.592 175.328 -0.067 0.000 0.986 239 H CA -0.467 55.584 56.048 0.006 0.000 1.251 239 H CB 1.179 31.009 29.762 0.114 0.000 1.493 239 H HN 0.641 nan 8.280 nan 0.000 0.515 240 S N 4.572 120.209 115.700 -0.105 0.000 2.501 240 S HA 0.447 3.778 4.470 -1.898 0.000 0.301 240 S C -0.750 173.743 174.600 -0.178 0.000 1.096 240 S CA -0.974 57.149 58.200 -0.129 0.000 1.063 240 S CB 2.265 65.340 63.200 -0.208 0.000 1.042 240 S HN 0.622 nan 8.310 nan 0.000 0.494 241 Q N 1.004 120.707 119.800 -0.162 0.000 2.374 241 Q HA 0.493 3.694 4.340 -1.898 0.000 0.250 241 Q C -0.034 175.851 176.000 -0.192 0.000 0.918 241 Q CA -0.410 55.267 55.803 -0.211 0.000 0.778 241 Q CB 1.597 30.263 28.738 -0.119 0.000 1.328 241 Q HN 0.960 nan 8.270 nan 0.000 0.445 242 A N 3.195 125.869 122.820 -0.243 0.000 2.208 242 A HA -0.000 3.181 4.320 -1.898 0.000 0.209 242 A C 1.152 178.651 177.584 -0.142 0.000 1.161 242 A CA 1.368 53.292 52.037 -0.189 0.000 0.782 242 A CB 0.153 19.026 19.000 -0.211 0.000 0.816 242 A HN 0.631 nan 8.150 nan 0.000 0.477 243 N N -1.775 116.865 118.700 -0.101 0.000 2.149 243 N HA 0.140 3.741 4.740 -1.898 0.000 0.229 243 N C 0.144 175.650 175.510 -0.006 0.000 1.284 243 N CA 0.005 53.032 53.050 -0.039 0.000 0.864 243 N CB 0.568 39.067 38.487 0.020 0.000 1.169 243 N HN 0.307 nan 8.380 nan 0.000 0.478 244 R N 0.264 120.748 120.500 -0.026 0.000 2.698 244 R HA 0.263 3.464 4.340 -1.898 0.000 0.275 244 R C -1.488 174.770 176.300 -0.070 0.000 1.001 244 R CA -0.634 55.462 56.100 -0.007 0.000 0.896 244 R CB 0.982 31.309 30.300 0.044 0.000 1.218 244 R HN 0.043 nan 8.270 nan 0.000 0.462 245 D N 1.276 121.633 120.400 -0.072 0.000 2.423 245 D HA 0.109 3.610 4.640 -1.898 0.000 0.238 245 D C -0.106 176.093 176.300 -0.167 0.000 1.142 245 D CA 0.777 54.649 54.000 -0.213 0.000 0.884 245 D CB 1.523 42.281 40.800 -0.071 0.000 1.199 245 D HN 0.422 nan 8.370 nan 0.000 0.438 246 T N -0.320 114.049 114.554 -0.307 0.000 2.816 246 T HA 0.562 3.773 4.350 -1.898 0.000 0.299 246 T C -1.466 173.106 174.700 -0.212 0.000 1.230 246 T CA -1.008 60.985 62.100 -0.179 0.000 1.007 246 T CB 1.139 69.927 68.868 -0.133 0.000 1.289 246 T HN 0.513 nan 8.240 nan 0.000 0.508 247 R N 1.860 122.270 120.500 -0.150 0.000 2.629 247 R HA 0.414 3.615 4.340 -1.898 0.000 0.275 247 R C -3.190 172.889 176.300 -0.367 0.000 1.719 247 R CA -1.820 54.209 56.100 -0.119 0.000 1.472 247 R CB 0.761 31.107 30.300 0.076 0.000 1.237 247 R HN 0.312 nan 8.270 nan 0.000 0.589 248 P HA 0.048 nan 4.420 nan 0.000 0.268 248 P C -1.043 175.565 177.300 -1.154 0.000 1.205 248 P CA 0.124 62.604 63.100 -1.033 0.000 0.771 248 P CB 0.494 31.472 31.700 -1.203 0.000 0.858 249 H N 1.599 120.169 119.070 -0.833 0.000 2.954 249 H HA 0.588 4.003 4.556 -1.901 0.000 0.361 249 H C -1.948 173.307 175.328 -0.123 0.000 1.122 249 H CA -0.885 54.883 56.048 -0.467 0.000 1.217 249 H CB 0.872 30.568 29.762 -0.111 0.000 1.776 249 H HN 0.184 nan 8.280 nan 0.000 0.533 250 L N 6.275 127.192 121.223 -0.509 0.000 2.294 250 L HA 0.454 3.655 4.340 -1.898 0.000 0.283 250 L C -1.069 175.543 176.870 -0.431 0.000 1.015 250 L CA -0.363 54.373 54.840 -0.175 0.000 0.831 250 L CB 0.464 42.504 42.059 -0.031 0.000 1.217 250 L HN 0.655 nan 8.230 nan 0.000 0.420 251 I N 6.184 126.713 120.570 -0.069 0.000 2.517 251 I HA 0.268 3.299 4.170 -1.898 0.000 0.285 251 I C 1.404 177.595 176.117 0.124 0.000 1.106 251 I CA 0.641 61.998 61.300 0.096 0.000 1.402 251 I CB 0.439 38.587 38.000 0.248 0.000 1.399 251 I HN 0.926 nan 8.210 nan 0.000 0.535 252 G N 4.229 113.066 108.800 0.061 0.000 2.179 252 G HA2 -0.173 2.648 3.960 -1.898 0.000 0.260 252 G HA3 -0.173 2.648 3.960 -1.898 0.000 0.260 252 G C 0.299 175.298 174.900 0.166 0.000 0.977 252 G CA -0.036 45.104 45.100 0.067 0.000 0.641 252 G HN 1.023 nan 8.290 nan 0.000 0.533 253 G N -1.653 107.110 108.800 -0.062 0.000 3.166 253 G HA2 0.785 3.606 3.960 -1.898 0.000 0.267 253 G HA3 0.785 3.606 3.960 -1.898 0.000 0.267 253 G C -1.002 173.431 174.900 -0.777 0.000 1.256 253 G CA -0.242 44.639 45.100 -0.365 0.000 0.859 253 G HN 0.613 nan 8.290 nan 0.000 0.590 254 H N -2.510 116.157 119.070 -0.672 0.000 2.960 254 H HA 0.544 3.960 4.556 -1.900 0.000 0.323 254 H C 0.019 175.231 175.328 -0.193 0.000 1.326 254 H CA -0.107 55.821 56.048 -0.200 0.000 1.124 254 H CB 1.812 31.563 29.762 -0.019 0.000 1.853 254 H HN 0.792 nan 8.280 nan 0.000 0.536 255 G N 0.350 109.186 108.800 0.061 0.000 2.457 255 G HA2 0.112 2.933 3.960 -1.898 0.000 0.316 255 G HA3 0.112 2.933 3.960 -1.898 0.000 0.316 255 G C -0.145 174.622 174.900 -0.221 0.000 1.030 255 G CA -0.330 44.554 45.100 -0.359 0.000 1.073 255 G HN 0.584 nan 8.290 nan 0.000 0.430 256 D N 2.024 122.352 120.400 -0.121 0.000 2.117 256 D HA -0.050 3.451 4.640 -1.898 0.000 0.197 256 D C -0.031 175.802 176.300 -0.778 0.000 0.987 256 D CA 1.227 55.008 54.000 -0.365 0.000 0.829 256 D CB 0.221 40.863 40.800 -0.263 0.000 0.961 256 D HN 0.584 nan 8.370 nan 0.000 0.460 257 W N -0.303 120.858 121.300 -0.232 0.000 2.830 257 W HA 0.478 3.997 4.660 -1.902 0.000 0.335 257 W C -1.255 174.974 176.519 -0.483 0.000 1.043 257 W CA -0.730 56.384 57.345 -0.385 0.000 1.239 257 W CB 1.625 30.861 29.460 -0.373 0.000 1.378 257 W HN -0.466 nan 8.180 nan 0.000 0.456 258 V N 2.922 122.622 119.914 -0.357 0.000 2.531 258 V HA 0.397 3.378 4.120 -1.898 0.000 0.301 258 V C -0.806 175.105 176.094 -0.304 0.000 1.034 258 V CA -0.886 61.191 62.300 -0.371 0.000 0.865 258 V CB 1.825 33.309 31.823 -0.566 0.000 0.995 258 V HN 0.541 nan 8.190 nan 0.000 0.424 259 W N 4.294 125.585 121.300 -0.015 0.000 2.296 259 W HA 0.301 3.818 4.660 -1.905 0.000 0.333 259 W C 1.218 177.729 176.519 -0.013 0.000 0.931 259 W CA -0.374 56.984 57.345 0.022 0.000 1.538 259 W CB 1.031 30.534 29.460 0.073 0.000 1.417 259 W HN 0.962 nan 8.180 nan 0.000 0.380 260 E N -0.214 120.084 120.200 0.163 0.000 2.152 260 E HA -0.172 3.039 4.350 -1.898 0.000 0.192 260 E C 1.619 178.303 176.600 0.140 0.000 0.983 260 E CA 1.791 58.307 56.400 0.194 0.000 0.818 260 E CB -0.169 29.689 29.700 0.263 0.000 0.758 260 E HN 0.180 nan 8.360 nan 0.000 0.467 261 T N -3.043 111.577 114.554 0.110 0.000 3.113 261 T HA 0.270 3.481 4.350 -1.898 0.000 0.256 261 T C 1.564 176.224 174.700 -0.066 0.000 1.131 261 T CA 0.276 62.397 62.100 0.035 0.000 1.074 261 T CB 0.202 69.097 68.868 0.044 0.000 0.944 261 T HN 0.467 nan 8.240 nan 0.000 0.516 262 G N 1.620 110.392 108.800 -0.047 0.000 2.147 262 G HA2 -0.200 2.621 3.960 -1.898 0.000 0.244 262 G HA3 -0.200 2.621 3.960 -1.898 0.000 0.244 262 G C -0.193 174.324 174.900 -0.638 0.000 1.005 262 G CA -0.137 44.795 45.100 -0.280 0.000 0.713 262 G HN 0.557 nan 8.290 nan 0.000 0.515 263 K N 0.105 120.261 120.400 -0.407 0.000 2.507 263 K HA 0.511 3.692 4.320 -1.898 0.000 0.253 263 K C 0.457 176.907 176.600 -0.250 0.000 0.969 263 K CA -1.192 54.823 56.287 -0.454 0.000 0.908 263 K CB 0.739 33.101 32.500 -0.230 0.000 1.127 263 K HN -0.017 nan 8.250 nan 0.000 0.437 264 F N 0.917 120.688 119.950 -0.298 0.000 2.451 264 F HA -0.079 3.311 4.527 -1.895 0.000 0.299 264 F C 1.966 177.742 175.800 -0.040 0.000 1.101 264 F CA 0.526 58.271 58.000 -0.424 0.000 1.436 264 F CB -0.670 38.031 39.000 -0.498 0.000 1.074 264 F HN 0.612 nan 8.300 nan 0.000 0.553 265 A N -0.732 122.191 122.820 0.171 0.000 2.206 265 A HA -0.023 3.158 4.320 -1.898 0.000 0.211 265 A C 1.019 178.715 177.584 0.187 0.000 1.158 265 A CA 0.249 52.383 52.037 0.162 0.000 0.761 265 A CB -0.650 18.417 19.000 0.111 0.000 0.801 265 A HN 0.175 nan 8.150 nan 0.000 0.473 266 N N 1.166 120.018 118.700 0.253 0.000 2.487 266 N HA 0.331 3.932 4.740 -1.898 0.000 0.292 266 N C -3.016 172.686 175.510 0.320 0.000 1.108 266 N CA -1.424 51.772 53.050 0.243 0.000 0.956 266 N CB 0.791 39.406 38.487 0.212 0.000 1.176 266 N HN 0.078 nan 8.380 nan 0.000 0.484 267 P HA 0.161 nan 4.420 nan 0.000 0.268 267 P C -2.482 174.757 177.300 -0.101 0.000 1.205 267 P CA -0.798 62.342 63.100 0.066 0.000 0.771 267 P CB -0.127 31.591 31.700 0.029 0.000 0.858 268 P HA 0.192 nan 4.420 nan 0.000 0.276 268 P C -0.370 176.801 177.300 -0.217 0.000 1.244 268 P CA -0.200 62.450 63.100 -0.750 0.000 0.801 268 P CB 0.940 31.762 31.700 -1.465 0.000 1.006 269 Q N 0.594 120.277 119.800 -0.194 0.000 2.227 269 Q HA 0.347 3.548 4.340 -1.898 0.000 0.245 269 Q C 0.379 176.281 176.000 -0.163 0.000 0.926 269 Q CA -0.582 55.162 55.803 -0.099 0.000 0.895 269 Q CB 1.477 30.166 28.738 -0.081 0.000 1.230 269 Q HN 0.469 nan 8.270 nan 0.000 0.450 270 R N 0.336 120.692 120.500 -0.241 0.000 2.787 270 R HA 0.399 3.600 4.340 -1.898 0.000 0.271 270 R C -0.758 175.336 176.300 -0.343 0.000 0.993 270 R CA -0.622 55.166 56.100 -0.519 0.000 0.993 270 R CB 1.073 30.832 30.300 -0.903 0.000 1.155 270 R HN 0.534 nan 8.270 nan 0.000 0.486 271 D N 0.172 120.349 120.400 -0.372 0.000 3.076 271 D HA -0.143 3.358 4.640 -1.898 0.000 0.218 271 D C -0.260 176.016 176.300 -0.041 0.000 1.156 271 D CA 0.893 54.750 54.000 -0.238 0.000 0.921 271 D CB -1.049 39.604 40.800 -0.246 0.000 1.113 271 D HN 0.481 nan 8.370 nan 0.000 0.418 272 L N 1.197 122.418 121.223 -0.004 0.000 2.490 272 L HA 0.013 3.214 4.340 -1.898 0.000 0.274 272 L C 2.254 179.331 176.870 0.346 0.000 1.201 272 L CA 0.416 55.352 54.840 0.161 0.000 0.869 272 L CB 0.401 42.570 42.059 0.184 0.000 1.123 272 L HN 0.142 nan 8.230 nan 0.000 0.484 273 E N 1.008 121.401 120.200 0.322 0.000 2.060 273 E HA -0.006 3.205 4.350 -1.898 0.000 0.189 273 E C -0.158 176.686 176.600 0.407 0.000 0.974 273 E CA 0.599 57.192 56.400 0.322 0.000 0.808 273 E CB 0.234 30.055 29.700 0.201 0.000 0.768 273 E HN 0.615 nan 8.360 nan 0.000 0.453 274 T N 0.760 115.499 114.554 0.309 0.000 2.952 274 T HA 0.423 3.634 4.350 -1.898 0.000 0.305 274 T C -1.425 173.454 174.700 0.298 0.000 1.064 274 T CA -0.879 61.303 62.100 0.136 0.000 1.008 274 T CB 1.038 69.870 68.868 -0.061 0.000 1.078 274 T HN 0.388 nan 8.240 nan 0.000 0.459 275 W N 1.591 122.947 121.300 0.093 0.000 3.075 275 W HA 0.883 4.396 4.660 -1.912 0.000 0.334 275 W C -1.404 175.220 176.519 0.176 0.000 1.288 275 W CA -1.413 55.996 57.345 0.108 0.000 1.095 275 W CB 0.650 30.163 29.460 0.089 0.000 1.564 275 W HN 0.474 nan 8.180 nan 0.000 0.629 276 F N 2.533 122.607 119.950 0.206 0.000 2.539 276 F HA 0.486 5.019 4.527 0.010 0.000 0.328 276 F C -1.054 174.795 175.800 0.082 0.000 1.148 276 F CA -1.872 56.166 58.000 0.064 0.000 0.940 276 F CB 0.824 39.855 39.000 0.052 0.000 1.194 276 F HN 0.101 nan 8.300 nan 0.000 0.438 277 I N 6.218 126.530 120.570 -0.430 0.000 2.307 277 I HA 0.338 3.369 4.170 -1.898 0.000 0.289 277 I C 0.213 175.925 176.117 -0.674 0.000 1.021 277 I CA -0.601 60.479 61.300 -0.366 0.000 1.224 277 I CB 1.049 38.914 38.000 -0.225 0.000 1.376 277 I HN 0.517 nan 8.210 nan 0.000 0.470 278 R N 3.423 123.633 120.500 -0.483 0.000 2.537 278 R HA 0.324 3.525 4.340 -1.898 0.000 0.280 278 R C 0.842 177.015 176.300 -0.213 0.000 1.058 278 R CA -0.174 55.703 56.100 -0.371 0.000 1.057 278 R CB 0.379 30.620 30.300 -0.098 0.000 0.973 278 R HN 0.815 nan 8.270 nan 0.000 0.438 279 G N 0.717 109.418 108.800 -0.164 0.000 2.265 279 G HA2 0.303 3.124 3.960 -1.898 0.000 0.240 279 G HA3 0.303 3.124 3.960 -1.898 0.000 0.240 279 G C 0.816 175.697 174.900 -0.032 0.000 1.270 279 G CA 0.243 45.291 45.100 -0.088 0.000 0.901 279 G HN 0.825 nan 8.290 nan 0.000 0.507 280 G N 0.294 109.083 108.800 -0.019 0.000 2.142 280 G HA2 0.125 2.946 3.960 -1.898 0.000 0.225 280 G HA3 0.125 2.946 3.960 -1.898 0.000 0.225 280 G C 0.337 175.322 174.900 0.142 0.000 1.015 280 G CA 0.742 45.899 45.100 0.096 0.000 0.716 280 G HN 2.182 nan 8.290 nan 0.000 0.508 281 S N -1.687 114.021 115.700 0.012 0.000 2.625 281 S HA 0.962 4.293 4.470 -1.898 0.000 0.271 281 S C -0.422 174.138 174.600 -0.067 0.000 1.161 281 S CA 0.190 58.389 58.200 -0.002 0.000 0.820 281 S CB 2.126 65.314 63.200 -0.021 0.000 1.137 281 S HN 1.992 nan 8.310 nan 0.000 0.470 282 A N 0.209 122.976 122.820 -0.088 0.000 2.355 282 A HA 0.950 4.131 4.320 -1.898 0.000 0.317 282 A C 0.210 177.746 177.584 -0.080 0.000 1.094 282 A CA -0.372 51.617 52.037 -0.079 0.000 0.764 282 A CB 1.141 20.080 19.000 -0.102 0.000 1.230 282 A HN 1.603 nan 8.150 nan 0.000 0.448 283 G N -0.501 108.312 108.800 0.022 0.000 2.685 283 G HA2 0.845 3.666 3.960 -1.898 0.000 0.298 283 G HA3 0.845 3.666 3.960 -1.898 0.000 0.298 283 G C -0.707 174.277 174.900 0.140 0.000 1.277 283 G CA -0.189 44.956 45.100 0.075 0.000 0.986 283 G HN 1.819 nan 8.290 nan 0.000 0.487 284 A N -1.171 121.767 122.820 0.197 0.000 2.459 284 A HA 0.887 4.068 4.320 -1.898 0.000 0.296 284 A C -0.509 177.220 177.584 0.240 0.000 1.039 284 A CA 0.033 52.212 52.037 0.236 0.000 0.698 284 A CB 1.514 20.681 19.000 0.279 0.000 1.261 284 A HN 2.111 nan 8.150 nan 0.000 0.405 285 A N 2.062 124.952 122.820 0.116 0.000 2.393 285 A HA 0.773 3.954 4.320 -1.898 0.000 0.306 285 A C -0.985 176.623 177.584 0.040 0.000 1.050 285 A CA -0.427 51.560 52.037 -0.083 0.000 0.724 285 A CB 0.900 19.584 19.000 -0.527 0.000 1.248 285 A HN 0.862 nan 8.150 nan 0.000 0.424 286 L N 1.920 123.194 121.223 0.085 0.000 2.307 286 L HA 0.566 3.767 4.340 -1.898 0.000 0.282 286 L C -0.889 176.025 176.870 0.074 0.000 1.051 286 L CA -0.591 54.318 54.840 0.114 0.000 0.804 286 L CB 1.344 43.541 42.059 0.230 0.000 1.197 286 L HN 0.772 nan 8.230 nan 0.000 0.431 287 Y N 1.155 121.370 120.300 -0.142 0.000 2.470 287 Y HA 0.400 3.812 4.550 -1.896 0.000 0.341 287 Y C -0.643 175.066 175.900 -0.317 0.000 1.021 287 Y CA -0.824 57.112 58.100 -0.273 0.000 1.025 287 Y CB 2.175 40.385 38.460 -0.417 0.000 1.266 287 Y HN 0.451 nan 8.280 nan 0.000 0.448 288 T N 7.192 121.187 114.554 -0.932 0.000 2.756 288 T HA 0.385 3.596 4.350 -1.898 0.000 0.290 288 T C -0.675 173.435 174.700 -0.983 0.000 0.985 288 T CA -0.259 61.440 62.100 -0.668 0.000 0.955 288 T CB -0.262 68.390 68.868 -0.361 0.000 0.930 288 T HN 0.341 nan 8.240 nan 0.000 0.451 289 F N 2.603 122.298 119.950 -0.425 0.000 2.518 289 F HA 0.246 3.634 4.527 -1.897 0.000 0.359 289 F C 1.763 177.480 175.800 -0.138 0.000 1.118 289 F CA 0.092 57.948 58.000 -0.240 0.000 1.287 289 F CB 0.832 39.800 39.000 -0.052 0.000 1.132 289 F HN 0.465 nan 8.300 nan 0.000 0.587 290 K N 0.864 121.360 120.400 0.161 0.000 2.464 290 K HA 0.160 3.341 4.320 -1.898 0.000 0.206 290 K C -0.155 176.496 176.600 0.085 0.000 1.186 290 K CA 0.087 56.418 56.287 0.074 0.000 0.990 290 K CB 0.865 33.368 32.500 0.005 0.000 1.003 290 K HN 0.514 nan 8.250 nan 0.000 0.562 291 Q N 1.190 121.133 119.800 0.239 0.000 2.375 291 Q HA 0.385 3.586 4.340 -1.898 0.000 0.271 291 Q C -2.685 173.536 176.000 0.369 0.000 1.074 291 Q CA -2.038 53.858 55.803 0.154 0.000 0.808 291 Q CB 2.547 31.293 28.738 0.013 0.000 1.327 291 Q HN -0.021 nan 8.270 nan 0.000 0.441 292 P HA 0.577 nan 4.420 nan 0.000 0.278 292 P C -0.097 177.398 177.300 0.325 0.000 1.266 292 P CA 0.166 63.448 63.100 0.304 0.000 0.807 292 P CB 1.209 33.058 31.700 0.248 0.000 1.094 293 G N -1.392 107.543 108.800 0.225 0.000 2.343 293 G HA2 0.070 2.891 3.960 -1.898 0.000 0.465 293 G HA3 0.070 2.891 3.960 -1.898 0.000 0.465 293 G C -1.684 173.293 174.900 0.128 0.000 1.282 293 G CA -0.686 44.487 45.100 0.122 0.000 0.996 293 G HN 0.403 nan 8.290 nan 0.000 0.521 294 V N 1.286 121.219 119.914 0.032 0.000 2.364 294 V HA 0.559 3.540 4.120 -1.898 0.000 0.272 294 V C -0.421 175.700 176.094 0.045 0.000 1.036 294 V CA -0.467 61.866 62.300 0.056 0.000 0.880 294 V CB 0.449 32.239 31.823 -0.055 0.000 0.991 294 V HN 0.564 nan 8.190 nan 0.000 0.460 295 Y N 2.481 122.828 120.300 0.079 0.000 2.403 295 Y HA 0.713 4.123 4.550 -1.900 0.000 0.323 295 Y C 0.569 176.581 175.900 0.187 0.000 1.226 295 Y CA -0.695 57.496 58.100 0.152 0.000 1.235 295 Y CB 1.459 40.064 38.460 0.241 0.000 1.248 295 Y HN 0.655 nan 8.280 nan 0.000 0.489 296 A N 1.938 124.980 122.820 0.369 0.000 2.317 296 A HA 0.551 3.732 4.320 -1.898 0.000 0.327 296 A C -2.012 175.792 177.584 0.367 0.000 1.178 296 A CA -0.546 51.718 52.037 0.377 0.000 0.817 296 A CB 0.262 19.435 19.000 0.288 0.000 1.189 296 A HN 0.666 nan 8.150 nan 0.000 0.489 297 Y N 3.822 124.253 120.300 0.218 0.000 2.328 297 Y HA 0.592 4.005 4.550 -1.896 0.000 0.333 297 Y C -1.065 174.998 175.900 0.273 0.000 0.958 297 Y CA -1.359 56.857 58.100 0.194 0.000 1.167 297 Y CB 1.164 39.739 38.460 0.192 0.000 1.151 297 Y HN 0.765 nan 8.280 nan 0.000 0.470 298 L N 3.056 124.140 121.223 -0.231 0.000 2.479 298 L HA 0.565 3.766 4.340 -1.898 0.000 0.255 298 L C -1.144 175.594 176.870 -0.221 0.000 1.026 298 L CA -1.350 53.378 54.840 -0.187 0.000 0.842 298 L CB 1.132 43.018 42.059 -0.289 0.000 1.444 298 L HN 0.567 nan 8.230 nan 0.000 0.409 299 N N 0.496 119.104 118.700 -0.153 0.000 2.452 299 N HA 0.032 3.633 4.740 -1.898 0.000 0.266 299 N C 0.180 175.604 175.510 -0.144 0.000 1.175 299 N CA 0.289 53.254 53.050 -0.142 0.000 0.945 299 N CB 0.222 38.656 38.487 -0.088 0.000 1.063 299 N HN 0.799 nan 8.380 nan 0.000 0.472 300 H N 3.036 122.010 119.070 -0.160 0.000 2.555 300 H HA 0.058 3.473 4.556 -1.901 0.000 0.283 300 H C -0.301 174.976 175.328 -0.085 0.000 1.037 300 H CA -0.001 55.965 56.048 -0.136 0.000 1.169 300 H CB -0.047 29.590 29.762 -0.208 0.000 1.375 300 H HN 0.524 nan 8.280 nan 0.000 0.582 301 N N 1.530 120.242 118.700 0.020 0.000 2.415 301 N HA -0.021 3.580 4.740 -1.898 0.000 0.250 301 N C 1.097 176.582 175.510 -0.042 0.000 1.127 301 N CA -0.124 52.932 53.050 0.011 0.000 0.945 301 N CB 0.400 38.893 38.487 0.010 0.000 1.196 301 N HN 0.356 nan 8.380 nan 0.000 0.499 302 L N 3.761 124.966 121.223 -0.029 0.000 2.275 302 L HA -0.076 3.125 4.340 -1.898 0.000 0.215 302 L C 1.886 178.822 176.870 0.111 0.000 1.119 302 L CA 0.693 55.551 54.840 0.030 0.000 0.790 302 L CB -0.078 42.009 42.059 0.046 0.000 0.919 302 L HN 0.577 nan 8.230 nan 0.000 0.443 303 I N -0.350 120.243 120.570 0.037 0.000 2.233 303 I HA -0.226 2.805 4.170 -1.898 0.000 0.243 303 I C 2.368 178.477 176.117 -0.014 0.000 1.093 303 I CA 1.211 62.526 61.300 0.025 0.000 1.380 303 I CB -0.288 37.715 38.000 0.004 0.000 1.067 303 I HN 0.225 nan 8.210 nan 0.000 0.413 304 E N 1.127 121.301 120.200 -0.044 0.000 2.118 304 E HA -0.217 2.994 4.350 -1.898 0.000 0.195 304 E C 2.286 178.790 176.600 -0.160 0.000 0.992 304 E CA 1.309 57.659 56.400 -0.085 0.000 0.804 304 E CB -0.145 29.514 29.700 -0.068 0.000 0.741 304 E HN 0.538 nan 8.360 nan 0.000 0.458 305 A N 0.740 123.436 122.820 -0.206 0.000 1.832 305 A HA -0.106 3.075 4.320 -1.898 0.000 0.214 305 A C 1.834 179.169 177.584 -0.415 0.000 1.204 305 A CA 1.074 52.862 52.037 -0.416 0.000 0.606 305 A CB -0.694 17.958 19.000 -0.581 0.000 0.849 305 A HN 0.155 nan 8.150 nan 0.000 0.445 306 F N -0.188 119.675 119.950 -0.145 0.000 2.335 306 F HA 0.044 3.432 4.527 -1.899 0.000 0.296 306 F C 2.541 178.285 175.800 -0.093 0.000 1.091 306 F CA 1.155 59.089 58.000 -0.111 0.000 1.399 306 F CB 0.060 39.006 39.000 -0.091 0.000 1.067 306 F HN 0.159 nan 8.300 nan 0.000 0.520 307 E N 0.036 120.283 120.200 0.078 0.000 2.102 307 E HA 0.071 3.282 4.350 -1.898 0.000 0.190 307 E C 2.226 178.801 176.600 -0.041 0.000 0.971 307 E CA 0.851 57.261 56.400 0.017 0.000 0.821 307 E CB -0.179 29.523 29.700 0.005 0.000 0.777 307 E HN 0.363 nan 8.360 nan 0.000 0.460 308 L N -1.126 120.050 121.223 -0.077 0.000 2.513 308 L HA 0.270 3.471 4.340 -1.898 0.000 0.222 308 L C 1.343 178.150 176.870 -0.104 0.000 1.096 308 L CA 0.607 55.383 54.840 -0.107 0.000 0.857 308 L CB 0.348 42.341 42.059 -0.111 0.000 1.026 308 L HN 0.249 nan 8.230 nan 0.000 0.469 309 G N 0.074 108.775 108.800 -0.164 0.000 2.205 309 G HA2 -0.172 2.649 3.960 -1.898 0.000 0.180 309 G HA3 -0.172 2.649 3.960 -1.898 0.000 0.180 309 G C 0.418 175.065 174.900 -0.423 0.000 1.004 309 G CA -0.158 44.810 45.100 -0.220 0.000 0.670 309 G HN 0.304 nan 8.290 nan 0.000 0.496 310 A N 0.192 122.702 122.820 -0.516 0.000 3.063 310 A HA 0.862 4.043 4.320 -1.898 0.000 0.263 310 A C 0.724 177.521 177.584 -1.312 0.000 1.736 310 A CA 1.238 52.716 52.037 -0.931 0.000 1.408 310 A CB -0.741 17.978 19.000 -0.468 0.000 1.108 310 A HN 2.116 nan 8.150 nan 0.000 0.621 311 A N 0.106 122.119 122.820 -1.345 0.000 2.540 311 A HA 0.786 3.967 4.320 -1.898 0.000 0.297 311 A C -0.081 177.237 177.584 -0.443 0.000 1.056 311 A CA 0.101 51.662 52.037 -0.793 0.000 0.700 311 A CB 0.869 19.466 19.000 -0.671 0.000 1.280 311 A HN 1.482 nan 8.150 nan 0.000 0.398 312 G N -0.125 108.663 108.800 -0.020 0.000 2.949 312 G HA2 0.711 3.532 3.960 -1.898 0.000 0.285 312 G HA3 0.711 3.532 3.960 -1.898 0.000 0.285 312 G C -1.234 173.701 174.900 0.058 0.000 1.395 312 G CA -0.565 44.546 45.100 0.018 0.000 0.901 312 G HN 0.855 nan 8.290 nan 0.000 0.519 313 H N -1.401 117.752 119.070 0.139 0.000 2.679 313 H HA 0.595 4.012 4.556 -1.899 0.000 0.367 313 H C -0.718 174.667 175.328 0.094 0.000 1.162 313 H CA -0.750 55.374 56.048 0.127 0.000 1.181 313 H CB 2.734 32.549 29.762 0.087 0.000 1.693 313 H HN 0.210 nan 8.280 nan 0.000 0.538 314 I N 2.161 122.888 120.570 0.262 0.000 2.439 314 I HA 0.213 3.244 4.170 -1.898 0.000 0.285 314 I C -0.607 175.571 176.117 0.102 0.000 1.021 314 I CA -0.649 60.717 61.300 0.110 0.000 1.091 314 I CB 1.861 39.908 38.000 0.080 0.000 1.242 314 I HN 0.327 nan 8.210 nan 0.000 0.439 315 K N 6.119 126.541 120.400 0.036 0.000 2.253 315 K HA 0.584 3.765 4.320 -1.898 0.000 0.277 315 K C -1.266 175.310 176.600 -0.041 0.000 1.053 315 K CA -0.401 55.906 56.287 0.033 0.000 0.892 315 K CB 1.341 33.863 32.500 0.036 0.000 1.102 315 K HN 0.421 nan 8.250 nan 0.000 0.469 316 V N 4.908 124.805 119.914 -0.028 0.000 2.409 316 V HA 0.229 3.210 4.120 -1.898 0.000 0.291 316 V C -0.313 175.784 176.094 0.005 0.000 1.020 316 V CA -0.938 61.282 62.300 -0.133 0.000 0.848 316 V CB 1.493 33.111 31.823 -0.342 0.000 0.990 316 V HN 0.756 nan 8.190 nan 0.000 0.430 317 E N 2.701 122.901 120.200 -0.001 0.000 2.319 317 E HA 0.794 4.005 4.350 -1.898 0.000 0.268 317 E C 0.501 177.140 176.600 0.064 0.000 1.050 317 E CA 0.257 56.682 56.400 0.042 0.000 0.878 317 E CB 1.957 31.678 29.700 0.036 0.000 1.066 317 E HN 1.017 nan 8.360 nan 0.000 0.406 318 G N 0.973 109.823 108.800 0.083 0.000 2.346 318 G HA2 -0.035 2.786 3.960 -1.898 0.000 0.294 318 G HA3 -0.035 2.786 3.960 -1.898 0.000 0.294 318 G C -1.266 173.706 174.900 0.121 0.000 1.294 318 G CA -0.877 44.278 45.100 0.092 0.000 0.962 318 G HN 0.382 nan 8.290 nan 0.000 0.508 319 K N 0.328 120.797 120.400 0.115 0.000 2.185 319 K HA 0.334 3.515 4.320 -1.898 0.000 0.269 319 K C 0.044 176.747 176.600 0.172 0.000 0.987 319 K CA -0.823 55.548 56.287 0.141 0.000 0.865 319 K CB 0.939 33.499 32.500 0.100 0.000 1.090 319 K HN 0.607 nan 8.250 nan 0.000 0.450 320 W N 4.809 126.141 121.300 0.053 0.000 2.231 320 W HA -0.029 3.491 4.660 -1.899 0.000 0.341 320 W C -0.452 176.100 176.519 0.054 0.000 1.298 320 W CA 0.386 57.765 57.345 0.057 0.000 1.266 320 W CB 0.578 30.063 29.460 0.042 0.000 1.172 320 W HN 0.590 nan 8.180 nan 0.000 0.568 321 N N 4.380 122.622 118.700 -0.763 0.000 2.564 321 N HA 0.036 3.637 4.740 -1.898 0.000 0.248 321 N C 0.247 175.465 175.510 -0.487 0.000 0.986 321 N CA -0.193 52.583 53.050 -0.457 0.000 0.921 321 N CB 0.641 38.926 38.487 -0.337 0.000 1.136 321 N HN 0.309 nan 8.380 nan 0.000 0.509 322 D N 1.658 122.016 120.400 -0.070 0.000 2.264 322 D HA -0.142 3.359 4.640 -1.898 0.000 0.208 322 D C 0.964 177.293 176.300 0.047 0.000 0.966 322 D CA 0.872 54.948 54.000 0.127 0.000 0.864 322 D CB 0.306 41.221 40.800 0.192 0.000 0.933 322 D HN 0.678 nan 8.370 nan 0.000 0.499 323 D N -0.244 120.147 120.400 -0.015 0.000 2.117 323 D HA -0.074 3.427 4.640 -1.898 0.000 0.198 323 D C 2.156 178.439 176.300 -0.028 0.000 0.982 323 D CA 0.675 54.668 54.000 -0.012 0.000 0.828 323 D CB -0.004 40.783 40.800 -0.020 0.000 0.967 323 D HN 0.125 nan 8.370 nan 0.000 0.464 324 L N -0.995 120.175 121.223 -0.090 0.000 2.072 324 L HA 0.082 3.283 4.340 -1.898 0.000 0.205 324 L C 1.126 177.974 176.870 -0.037 0.000 1.079 324 L CA 0.538 55.327 54.840 -0.085 0.000 0.752 324 L CB -0.075 41.895 42.059 -0.149 0.000 0.906 324 L HN 0.185 nan 8.230 nan 0.000 0.436 325 M N -0.625 118.955 119.600 -0.032 0.000 2.325 325 M HA 0.319 3.660 4.480 -1.898 0.000 0.285 325 M C -1.734 174.779 176.300 0.355 0.000 1.119 325 M CA -0.529 54.864 55.300 0.155 0.000 0.959 325 M CB 2.075 34.811 32.600 0.227 0.000 1.737 325 M HN -0.222 nan 8.290 nan 0.000 0.486 326 K N 3.079 123.642 120.400 0.271 0.000 2.513 326 K HA 0.310 3.491 4.320 -1.898 0.000 0.251 326 K C -1.454 175.237 176.600 0.152 0.000 0.939 326 K CA -0.509 55.929 56.287 0.253 0.000 0.793 326 K CB 2.412 35.020 32.500 0.180 0.000 1.241 326 K HN 0.825 nan 8.250 nan 0.000 0.431 327 Q N 5.795 125.656 119.800 0.102 0.000 2.324 327 Q HA 0.077 3.278 4.340 -1.898 0.000 0.257 327 Q C 0.643 176.665 176.000 0.037 0.000 1.080 327 Q CA -0.261 55.568 55.803 0.042 0.000 0.907 327 Q CB 0.544 29.274 28.738 -0.013 0.000 1.274 327 Q HN 0.630 nan 8.270 nan 0.000 0.434 328 I N 2.803 123.396 120.570 0.039 0.000 2.277 328 I HA -0.069 2.962 4.170 -1.898 0.000 0.243 328 I C 0.320 176.448 176.117 0.019 0.000 1.094 328 I CA 1.454 62.773 61.300 0.033 0.000 1.393 328 I CB -0.295 37.725 38.000 0.034 0.000 1.078 328 I HN 0.540 nan 8.210 nan 0.000 0.417 329 K N 0.765 121.173 120.400 0.013 0.000 2.578 329 K HA 0.566 3.747 4.320 -1.898 0.000 0.250 329 K C -0.544 176.056 176.600 -0.001 0.000 0.955 329 K CA -0.408 55.882 56.287 0.005 0.000 0.825 329 K CB 2.661 35.165 32.500 0.006 0.000 1.151 329 K HN 0.020 nan 8.250 nan 0.000 0.432 330 A N 3.693 126.507 122.820 -0.009 0.000 2.429 330 A HA 0.264 3.445 4.320 -1.898 0.000 0.242 330 A C -2.066 175.510 177.584 -0.013 0.000 1.088 330 A CA -0.750 51.277 52.037 -0.017 0.000 0.784 330 A CB -0.654 18.331 19.000 -0.025 0.000 1.038 330 A HN 0.429 nan 8.150 nan 0.000 0.501 331 P HA 0.359 nan 4.420 nan 0.000 0.262 331 P C -0.434 176.858 177.300 -0.013 0.000 1.182 331 P CA 1.044 64.135 63.100 -0.013 0.000 0.761 331 P CB 0.524 32.214 31.700 -0.017 0.000 0.795 332 A N 3.966 126.780 122.820 -0.010 0.000 2.608 332 A HA 0.626 3.807 4.320 -1.898 0.000 0.292 332 A C -2.768 174.812 177.584 -0.007 0.000 1.066 332 A CA -1.205 50.827 52.037 -0.008 0.000 0.676 332 A CB -0.329 18.667 19.000 -0.007 0.000 1.277 332 A HN 0.350 nan 8.150 nan 0.000 0.413 333 P HA 0.255 nan 4.420 nan 0.000 0.264 333 P C -0.498 176.799 177.300 -0.005 0.000 1.179 333 P CA 0.241 63.337 63.100 -0.006 0.000 0.763 333 P CB 0.077 31.774 31.700 -0.006 0.000 0.806 334 I N 4.254 124.821 120.570 -0.004 0.000 2.587 334 I HA 0.025 3.056 4.170 -1.898 0.000 0.284 334 I C -1.006 175.109 176.117 -0.003 0.000 1.134 334 I CA -1.341 59.957 61.300 -0.003 0.000 1.410 334 I CB -0.522 37.476 38.000 -0.003 0.000 1.392 334 I HN 0.404 nan 8.210 nan 0.000 0.545 335 P HA 0.000 nan 4.420 nan 0.000 0.216 335 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 335 P CB 0.000 31.700 31.700 -0.000 0.000 0.726