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 3o6g_1_A DATA FIRST_RESID 1 DATA SEQUENCE GANKTVVVTT ILESPYVMMK KNHEMLEGNE RYEGYCVDLA AEIAKHCGFK DATA SEQUENCE YKLTIVGDGK YGARDADTKI WNGMVGELVY GKADIAIAPL TITLVREEVI DATA SEQUENCE DFSKPFMSLG ISIMIKKGTP IESAEDLSKQ TEIAYGTLDS GSTKEFFRRS DATA SEQUENCE KIAVFDKMWT YMRSAEPSVF VRTTAEGVAR VRKSKGKYAY LLESTMNEYI DATA SEQUENCE EQRKPcDTMK VGGNLDSKGY GIATPKGSSL GTPVNLAVLK LSEQGVLDKL DATA SEQUENCE KNKWWYDKGE cGA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.952 3.960 -0.013 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 A N -0.187 122.636 122.820 0.005 0.000 2.425 2 A HA 0.526 4.838 4.320 -0.013 0.000 0.242 2 A C 0.417 178.009 177.584 0.013 0.000 1.077 2 A CA -0.103 51.941 52.037 0.010 0.000 0.781 2 A CB -0.257 18.750 19.000 0.010 0.000 1.020 2 A HN 0.586 nan 8.150 nan 0.000 0.494 3 N N 1.198 119.912 118.700 0.023 0.000 2.357 3 N HA 0.134 4.867 4.740 -0.013 0.000 0.257 3 N C -0.071 175.456 175.510 0.029 0.000 1.250 3 N CA 0.651 53.721 53.050 0.034 0.000 0.862 3 N CB 0.402 38.925 38.487 0.059 0.000 1.066 3 N HN 0.677 nan 8.380 nan 0.000 0.468 4 K N 0.636 121.047 120.400 0.020 0.000 2.328 4 K HA 0.347 4.660 4.320 -0.013 0.000 0.246 4 K C -0.800 175.812 176.600 0.020 0.000 0.955 4 K CA -0.579 55.715 56.287 0.011 0.000 0.817 4 K CB 1.106 33.600 32.500 -0.009 0.000 1.208 4 K HN 0.325 nan 8.250 nan 0.000 0.432 5 T N 2.167 116.737 114.554 0.027 0.000 2.829 5 T HA 0.055 4.398 4.350 -0.013 0.000 0.293 5 T C -0.143 174.565 174.700 0.015 0.000 0.970 5 T CA -0.252 61.876 62.100 0.046 0.000 1.168 5 T CB 0.292 69.180 68.868 0.034 0.000 0.911 5 T HN 0.276 nan 8.240 nan 0.000 0.535 6 V N 5.484 125.409 119.914 0.018 0.000 2.488 6 V HA 0.116 4.228 4.120 -0.013 0.000 0.277 6 V C 0.505 176.597 176.094 -0.004 0.000 1.046 6 V CA -0.515 61.726 62.300 -0.099 0.000 0.986 6 V CB 1.142 32.724 31.823 -0.403 0.000 0.989 6 V HN 0.647 nan 8.190 nan 0.000 0.475 7 V N 6.678 126.568 119.914 -0.039 0.000 2.408 7 V HA 0.213 4.325 4.120 -0.013 0.000 0.267 7 V C 0.144 176.221 176.094 -0.028 0.000 1.047 7 V CA -0.275 62.018 62.300 -0.011 0.000 0.937 7 V CB 1.350 33.159 31.823 -0.023 0.000 0.999 7 V HN 0.607 nan 8.190 nan 0.000 0.472 8 V N 4.497 124.419 119.914 0.014 0.000 2.370 8 V HA 0.308 4.420 4.120 -0.013 0.000 0.279 8 V C 0.514 176.583 176.094 -0.043 0.000 1.029 8 V CA -0.210 62.081 62.300 -0.015 0.000 0.870 8 V CB 1.677 33.522 31.823 0.037 0.000 0.984 8 V HN 0.911 nan 8.190 nan 0.000 0.451 9 T N 4.000 118.513 114.554 -0.069 0.000 2.845 9 T HA 0.563 4.905 4.350 -0.013 0.000 0.288 9 T C -0.138 174.497 174.700 -0.109 0.000 0.980 9 T CA 0.181 62.229 62.100 -0.086 0.000 1.071 9 T CB 1.129 69.950 68.868 -0.079 0.000 0.941 9 T HN 0.934 nan 8.240 nan 0.000 0.487 10 T N 3.470 117.938 114.554 -0.143 0.000 2.671 10 T HA 0.691 5.033 4.350 -0.013 0.000 0.300 10 T C -1.756 172.818 174.700 -0.208 0.000 1.238 10 T CA -0.667 61.332 62.100 -0.170 0.000 1.020 10 T CB 1.122 69.886 68.868 -0.173 0.000 1.503 10 T HN 0.671 nan 8.240 nan 0.000 0.497 11 I N 1.351 121.786 120.570 -0.225 0.000 2.686 11 I HA 0.521 4.683 4.170 -0.013 0.000 0.295 11 I C -1.167 174.850 176.117 -0.168 0.000 1.114 11 I CA -1.203 59.949 61.300 -0.247 0.000 1.038 11 I CB 1.740 39.476 38.000 -0.440 0.000 1.238 11 I HN 0.577 nan 8.210 nan 0.000 0.420 12 L N 6.217 127.366 121.223 -0.123 0.000 2.515 12 L HA 0.278 4.610 4.340 -0.013 0.000 0.281 12 L C -0.614 176.252 176.870 -0.006 0.000 1.131 12 L CA 0.433 55.240 54.840 -0.055 0.000 0.905 12 L CB -0.121 41.920 42.059 -0.030 0.000 1.246 12 L HN 0.484 nan 8.230 nan 0.000 0.463 13 E N 2.160 122.385 120.200 0.041 0.000 2.313 13 E HA 0.265 4.608 4.350 -0.013 0.000 0.280 13 E C -1.148 175.546 176.600 0.157 0.000 0.898 13 E CA -0.336 56.154 56.400 0.150 0.000 0.803 13 E CB 1.454 31.283 29.700 0.214 0.000 1.286 13 E HN 0.354 nan 8.360 nan 0.000 0.401 14 S N 5.562 121.280 115.700 0.030 0.000 2.565 14 S HA 0.281 4.743 4.470 -0.013 0.000 0.276 14 S C -1.903 172.293 174.600 -0.674 0.000 1.326 14 S CA -0.888 57.161 58.200 -0.251 0.000 1.045 14 S CB 0.971 64.111 63.200 -0.100 0.000 0.918 14 S HN 0.500 nan 8.310 nan 0.000 0.505 15 P HA 0.181 nan 4.420 nan 0.000 0.254 15 P C -0.108 176.689 177.300 -0.839 0.000 1.494 15 P CA -0.005 62.403 63.100 -1.154 0.000 0.961 15 P CB -0.103 30.663 31.700 -1.557 0.000 1.493 16 Y N -0.164 119.913 120.300 -0.371 0.000 2.153 16 Y HA 0.033 4.574 4.550 -0.016 0.000 0.289 16 Y C 1.383 177.134 175.900 -0.248 0.000 1.127 16 Y CA 0.863 58.850 58.100 -0.188 0.000 1.131 16 Y CB -0.313 38.117 38.460 -0.050 0.000 0.995 16 Y HN -0.265 nan 8.280 nan 0.000 0.505 17 V N 1.294 121.184 119.914 -0.040 0.000 2.612 17 V HA 0.367 4.479 4.120 -0.013 0.000 0.301 17 V C -0.724 175.333 176.094 -0.062 0.000 1.059 17 V CA -0.952 61.293 62.300 -0.091 0.000 0.886 17 V CB 1.781 33.540 31.823 -0.106 0.000 1.007 17 V HN 0.105 nan 8.190 nan 0.000 0.426 18 M N 4.845 124.425 119.600 -0.033 0.000 2.446 18 M HA 0.608 5.081 4.480 -0.013 0.000 0.294 18 M C -0.870 175.490 176.300 0.099 0.000 1.158 18 M CA -0.747 54.563 55.300 0.018 0.000 0.899 18 M CB 2.444 35.035 32.600 -0.014 0.000 1.687 18 M HN 0.357 nan 8.290 nan 0.000 0.455 19 M N 2.658 122.301 119.600 0.071 0.000 2.227 19 M HA 0.207 4.680 4.480 -0.013 0.000 0.349 19 M C -0.118 176.216 176.300 0.057 0.000 1.443 19 M CA 0.395 55.695 55.300 0.000 0.000 1.110 19 M CB -0.508 31.969 32.600 -0.205 0.000 1.773 19 M HN 0.534 nan 8.290 nan 0.000 0.463 20 K N 2.201 122.644 120.400 0.072 0.000 2.485 20 K HA -0.068 4.244 4.320 -0.013 0.000 0.277 20 K C 1.135 177.828 176.600 0.155 0.000 0.990 20 K CA 0.081 56.431 56.287 0.105 0.000 0.994 20 K CB 0.861 33.408 32.500 0.079 0.000 0.906 20 K HN 0.526 nan 8.250 nan 0.000 0.488 21 K N 2.301 122.773 120.400 0.121 0.000 2.089 21 K HA -0.225 4.087 4.320 -0.013 0.000 0.210 21 K C 0.848 177.487 176.600 0.066 0.000 1.048 21 K CA 2.006 58.358 56.287 0.108 0.000 0.926 21 K CB 0.023 32.563 32.500 0.068 0.000 0.714 21 K HN 0.619 nan 8.250 nan 0.000 0.448 22 N N 0.343 119.060 118.700 0.027 0.000 2.558 22 N HA -0.039 4.693 4.740 -0.013 0.000 0.281 22 N C 0.383 175.842 175.510 -0.085 0.000 1.219 22 N CA -0.070 52.948 53.050 -0.055 0.000 0.942 22 N CB -0.327 38.142 38.487 -0.030 0.000 1.241 22 N HN 0.453 nan 8.380 nan 0.000 0.511 23 H N -0.804 118.238 119.070 -0.047 0.000 2.457 23 H HA 0.125 4.673 4.556 -0.013 0.000 0.294 23 H C 0.845 176.124 175.328 -0.082 0.000 1.064 23 H CA 0.994 56.987 56.048 -0.091 0.000 1.330 23 H CB 0.149 29.838 29.762 -0.121 0.000 1.395 23 H HN 0.110 nan 8.280 nan 0.000 0.541 24 E N 0.609 120.509 120.200 -0.499 0.000 2.427 24 E HA -0.027 4.315 4.350 -0.013 0.000 0.196 24 E C 1.532 178.050 176.600 -0.136 0.000 1.028 24 E CA 0.336 56.580 56.400 -0.261 0.000 0.864 24 E CB 0.044 29.562 29.700 -0.303 0.000 0.813 24 E HN 0.665 nan 8.360 nan 0.000 0.514 25 M N -0.043 119.481 119.600 -0.126 0.000 2.506 25 M HA 0.117 4.589 4.480 -0.013 0.000 0.260 25 M C 0.876 177.146 176.300 -0.051 0.000 1.104 25 M CA 0.545 55.801 55.300 -0.073 0.000 1.112 25 M CB 0.009 32.572 32.600 -0.062 0.000 1.401 25 M HN -0.066 nan 8.290 nan 0.000 0.473 26 L N -0.352 120.839 121.223 -0.052 0.000 2.303 26 L HA 0.455 4.787 4.340 -0.013 0.000 0.266 26 L C -0.188 176.653 176.870 -0.049 0.000 1.011 26 L CA -0.716 54.097 54.840 -0.045 0.000 0.818 26 L CB 1.912 43.943 42.059 -0.048 0.000 1.326 26 L HN -0.007 nan 8.230 nan 0.000 0.435 27 E N -0.391 119.782 120.200 -0.046 0.000 2.343 27 E HA 0.556 4.898 4.350 -0.013 0.000 0.270 27 E C -0.095 176.481 176.600 -0.040 0.000 0.895 27 E CA -0.221 56.155 56.400 -0.039 0.000 0.767 27 E CB 2.253 31.939 29.700 -0.023 0.000 1.248 27 E HN 0.775 nan 8.360 nan 0.000 0.440 28 G N 2.487 111.274 108.800 -0.021 0.000 2.566 28 G HA2 -0.376 3.576 3.960 -0.013 0.000 0.280 28 G HA3 -0.376 3.576 3.960 -0.013 0.000 0.280 28 G C 0.582 175.507 174.900 0.042 0.000 1.225 28 G CA 0.465 45.573 45.100 0.014 0.000 0.966 28 G HN 0.614 nan 8.290 nan 0.000 0.560 29 N N 0.839 119.575 118.700 0.060 0.000 2.443 29 N HA -0.015 4.717 4.740 -0.013 0.000 0.184 29 N C 1.891 177.469 175.510 0.113 0.000 1.037 29 N CA 1.457 54.597 53.050 0.149 0.000 0.896 29 N CB -0.194 38.316 38.487 0.037 0.000 0.959 29 N HN 0.637 nan 8.380 nan 0.000 0.442 30 E N 0.822 121.029 120.200 0.011 0.000 2.418 30 E HA 0.039 4.381 4.350 -0.013 0.000 0.197 30 E C 1.475 178.030 176.600 -0.076 0.000 1.026 30 E CA 0.409 56.806 56.400 -0.006 0.000 0.862 30 E CB 0.119 29.812 29.700 -0.012 0.000 0.799 30 E HN 0.258 nan 8.360 nan 0.000 0.518 31 R N -0.879 119.473 120.500 -0.247 0.000 2.189 31 R HA -0.063 4.269 4.340 -0.013 0.000 0.223 31 R C -0.074 175.948 176.300 -0.464 0.000 1.092 31 R CA 0.718 56.550 56.100 -0.447 0.000 0.989 31 R CB -0.023 29.794 30.300 -0.804 0.000 0.876 31 R HN 0.151 nan 8.270 nan 0.000 0.457 32 Y N 0.336 120.657 120.300 0.035 0.000 2.487 32 Y HA 0.306 4.848 4.550 -0.013 0.000 0.337 32 Y C 0.103 176.016 175.900 0.021 0.000 1.076 32 Y CA -1.471 56.636 58.100 0.011 0.000 1.115 32 Y CB 1.354 39.810 38.460 -0.006 0.000 1.235 32 Y HN -0.005 nan 8.280 nan 0.000 0.468 33 E N 0.193 120.481 120.200 0.147 0.000 2.429 33 E HA 0.853 5.196 4.350 -0.013 0.000 0.276 33 E C -0.614 175.828 176.600 -0.264 0.000 0.953 33 E CA -1.217 55.216 56.400 0.055 0.000 0.787 33 E CB 2.706 32.526 29.700 0.200 0.000 1.307 33 E HN 0.902 nan 8.360 nan 0.000 0.458 34 G N 0.039 108.404 108.800 -0.724 0.000 2.359 34 G HA2 -0.159 3.793 3.960 -0.013 0.000 0.303 34 G HA3 -0.159 3.793 3.960 -0.013 0.000 0.303 34 G C -0.552 173.558 174.900 -1.318 0.000 1.293 34 G CA -0.308 43.797 45.100 -1.659 0.000 0.964 34 G HN 0.625 nan 8.290 nan 0.000 0.531 35 Y N -0.078 119.382 120.300 -1.399 0.000 2.128 35 Y HA -0.135 4.409 4.550 -0.010 0.000 0.284 35 Y C 3.004 178.820 175.900 -0.140 0.000 1.154 35 Y CA 3.197 61.001 58.100 -0.493 0.000 1.149 35 Y CB -0.417 38.045 38.460 0.004 0.000 0.976 35 Y HN 0.551 nan 8.280 nan 0.000 0.505 36 C N -1.060 118.305 119.300 0.107 0.000 2.464 36 C HA -0.050 4.403 4.460 -0.013 0.000 0.278 36 C C 2.741 177.677 174.990 -0.089 0.000 1.375 36 C CA 0.715 59.756 59.018 0.038 0.000 1.761 36 C CB -1.099 26.707 27.740 0.110 0.000 1.944 36 C HN 0.506 nan 8.230 nan 0.000 0.509 37 V N 1.336 121.192 119.914 -0.097 0.000 2.295 37 V HA -0.195 3.918 4.120 -0.013 0.000 0.246 37 V C 2.097 178.188 176.094 -0.004 0.000 1.049 37 V CA 2.205 64.491 62.300 -0.024 0.000 1.024 37 V CB -0.639 31.190 31.823 0.009 0.000 0.648 37 V HN 0.448 nan 8.190 nan 0.000 0.447 38 D N -0.113 120.269 120.400 -0.030 0.000 2.117 38 D HA -0.127 4.505 4.640 -0.013 0.000 0.198 38 D C 1.942 178.181 176.300 -0.102 0.000 0.982 38 D CA 0.976 54.980 54.000 0.005 0.000 0.828 38 D CB -0.347 40.520 40.800 0.112 0.000 0.967 38 D HN 0.307 nan 8.370 nan 0.000 0.464 39 L N 0.975 122.057 121.223 -0.234 0.000 2.046 39 L HA -0.064 4.268 4.340 -0.013 0.000 0.208 39 L C 2.095 178.833 176.870 -0.221 0.000 1.077 39 L CA 1.609 56.282 54.840 -0.278 0.000 0.747 39 L CB -0.884 40.930 42.059 -0.409 0.000 0.896 39 L HN -0.021 nan 8.230 nan 0.000 0.432 40 A N -0.561 122.130 122.820 -0.215 0.000 1.902 40 A HA -0.137 4.175 4.320 -0.013 0.000 0.217 40 A C 2.466 179.806 177.584 -0.406 0.000 1.181 40 A CA 1.934 53.781 52.037 -0.317 0.000 0.623 40 A CB -1.178 17.649 19.000 -0.287 0.000 0.818 40 A HN 0.559 nan 8.150 nan 0.000 0.443 41 A N -0.530 122.197 122.820 -0.154 0.000 1.902 41 A HA -0.169 4.143 4.320 -0.013 0.000 0.217 41 A C 1.999 179.537 177.584 -0.077 0.000 1.181 41 A CA 1.722 53.752 52.037 -0.012 0.000 0.623 41 A CB -0.437 18.623 19.000 0.099 0.000 0.818 41 A HN 0.499 nan 8.150 nan 0.000 0.443 42 E N -0.175 119.986 120.200 -0.066 0.000 2.047 42 E HA -0.132 4.210 4.350 -0.013 0.000 0.191 42 E C 2.102 178.714 176.600 0.020 0.000 0.987 42 E CA 0.926 57.335 56.400 0.015 0.000 0.799 42 E CB -0.344 29.367 29.700 0.019 0.000 0.752 42 E HN 0.543 nan 8.360 nan 0.000 0.449 43 I N 1.225 121.728 120.570 -0.112 0.000 2.179 43 I HA -0.232 3.931 4.170 -0.013 0.000 0.242 43 I C 2.489 178.391 176.117 -0.358 0.000 1.088 43 I CA 1.127 62.345 61.300 -0.137 0.000 1.357 43 I CB -1.423 36.513 38.000 -0.107 0.000 1.051 43 I HN -0.045 nan 8.210 nan 0.000 0.409 44 A N 0.679 123.114 122.820 -0.642 0.000 1.908 44 A HA -0.263 4.050 4.320 -0.013 0.000 0.218 44 A C 2.474 179.663 177.584 -0.659 0.000 1.181 44 A CA 2.027 53.330 52.037 -1.223 0.000 0.627 44 A CB -0.595 17.938 19.000 -0.779 0.000 0.818 44 A HN 0.419 nan 8.150 nan 0.000 0.445 45 K N -1.249 118.953 120.400 -0.330 0.000 2.057 45 K HA -0.190 4.122 4.320 -0.013 0.000 0.206 45 K C 1.817 178.246 176.600 -0.285 0.000 1.050 45 K CA 1.484 57.616 56.287 -0.257 0.000 0.935 45 K CB -0.317 32.047 32.500 -0.228 0.000 0.715 45 K HN 0.656 nan 8.250 nan 0.000 0.439 46 H N -1.009 117.955 119.070 -0.177 0.000 2.529 46 H HA -0.003 4.546 4.556 -0.012 0.000 0.277 46 H C 1.516 176.781 175.328 -0.105 0.000 0.999 46 H CA 0.990 56.970 56.048 -0.114 0.000 1.256 46 H CB 0.265 29.976 29.762 -0.085 0.000 1.402 46 H HN 0.312 nan 8.280 nan 0.000 0.566 47 C N -0.531 118.715 119.300 -0.089 0.000 3.070 47 C HA 0.297 4.749 4.460 -0.013 0.000 0.280 47 C C 1.592 176.574 174.990 -0.013 0.000 1.264 47 C CA 0.419 59.427 59.018 -0.017 0.000 1.690 47 C CB -0.154 27.645 27.740 0.099 0.000 2.049 47 C HN 0.746 nan 8.230 nan 0.000 0.636 48 G N 2.090 110.812 108.800 -0.131 0.000 2.272 48 G HA2 -0.231 3.722 3.960 -0.013 0.000 0.280 48 G HA3 -0.231 3.722 3.960 -0.013 0.000 0.280 48 G C -0.335 174.598 174.900 0.055 0.000 1.067 48 G CA 0.607 45.677 45.100 -0.051 0.000 0.902 48 G HN 0.754 nan 8.290 nan 0.000 0.500 49 F N -1.687 118.292 119.950 0.048 0.000 2.593 49 F HA 0.887 5.405 4.527 -0.014 0.000 0.320 49 F C -0.100 175.783 175.800 0.139 0.000 1.060 49 F CA -2.471 55.571 58.000 0.070 0.000 0.940 49 F CB 1.268 40.301 39.000 0.056 0.000 1.268 49 F HN 0.017 nan 8.300 nan 0.000 0.475 50 K N 1.533 122.195 120.400 0.438 0.000 2.098 50 K HA 0.537 4.849 4.320 -0.013 0.000 0.258 50 K C -1.623 175.264 176.600 0.478 0.000 0.973 50 K CA -0.775 55.717 56.287 0.341 0.000 0.898 50 K CB 1.775 34.355 32.500 0.133 0.000 1.057 50 K HN 0.851 nan 8.250 nan 0.000 0.447 51 Y N -1.619 118.801 120.300 0.201 0.000 2.638 51 Y HA 0.492 5.035 4.550 -0.012 0.000 0.335 51 Y C -1.433 174.522 175.900 0.092 0.000 1.155 51 Y CA -1.381 56.817 58.100 0.163 0.000 1.046 51 Y CB 1.379 40.006 38.460 0.278 0.000 1.303 51 Y HN 0.397 nan 8.280 nan 0.000 0.460 52 K N 3.126 123.613 120.400 0.146 0.000 2.502 52 K HA 0.553 4.865 4.320 -0.013 0.000 0.254 52 K C -1.737 174.949 176.600 0.144 0.000 0.947 52 K CA -0.593 55.733 56.287 0.065 0.000 0.834 52 K CB 1.134 33.656 32.500 0.037 0.000 1.112 52 K HN 0.894 nan 8.250 nan 0.000 0.427 53 L N 3.822 125.137 121.223 0.153 0.000 2.367 53 L HA 0.261 4.594 4.340 -0.013 0.000 0.275 53 L C 0.295 177.165 176.870 0.001 0.000 1.129 53 L CA -0.085 54.801 54.840 0.076 0.000 0.839 53 L CB 1.033 43.118 42.059 0.044 0.000 1.133 53 L HN 0.766 nan 8.230 nan 0.000 0.453 54 T N 0.901 115.411 114.554 -0.072 0.000 2.916 54 T HA 0.541 4.883 4.350 -0.013 0.000 0.298 54 T C -0.450 174.164 174.700 -0.143 0.000 1.031 54 T CA -0.866 61.193 62.100 -0.069 0.000 0.993 54 T CB 1.604 70.460 68.868 -0.022 0.000 1.045 54 T HN 0.152 nan 8.240 nan 0.000 0.454 55 I N 3.549 124.037 120.570 -0.137 0.000 2.371 55 I HA 0.204 4.366 4.170 -0.013 0.000 0.290 55 I C 1.161 177.224 176.117 -0.089 0.000 1.028 55 I CA -1.008 60.204 61.300 -0.147 0.000 1.345 55 I CB 1.025 38.958 38.000 -0.113 0.000 1.407 55 I HN 0.696 nan 8.210 nan 0.000 0.501 56 V N 7.871 127.722 119.914 -0.104 0.000 2.625 56 V HA -0.033 4.080 4.120 -0.013 0.000 0.305 56 V C 1.667 177.732 176.094 -0.048 0.000 1.055 56 V CA 1.048 63.303 62.300 -0.075 0.000 1.209 56 V CB 0.895 32.658 31.823 -0.099 0.000 0.877 56 V HN 1.045 nan 8.190 nan 0.000 0.489 57 G N 5.024 113.811 108.800 -0.023 0.000 2.469 57 G HA2 -0.262 3.690 3.960 -0.013 0.000 0.219 57 G HA3 -0.262 3.690 3.960 -0.013 0.000 0.219 57 G C 0.922 175.819 174.900 -0.006 0.000 1.150 57 G CA 0.965 46.059 45.100 -0.009 0.000 0.763 57 G HN 1.030 nan 8.290 nan 0.000 0.561 58 D N -0.699 119.699 120.400 -0.003 0.000 2.339 58 D HA 0.213 4.845 4.640 -0.013 0.000 0.217 58 D C 1.687 177.984 176.300 -0.004 0.000 1.050 58 D CA 0.561 54.564 54.000 0.005 0.000 0.856 58 D CB -0.663 40.150 40.800 0.022 0.000 0.922 58 D HN 0.536 nan 8.370 nan 0.000 0.518 59 G N 0.321 109.102 108.800 -0.032 0.000 2.198 59 G HA2 -0.327 3.625 3.960 -0.013 0.000 0.260 59 G HA3 -0.327 3.625 3.960 -0.013 0.000 0.260 59 G C 0.010 174.868 174.900 -0.070 0.000 1.025 59 G CA 0.516 45.582 45.100 -0.057 0.000 0.769 59 G HN 0.501 nan 8.290 nan 0.000 0.507 60 K N -1.737 118.626 120.400 -0.062 0.000 2.281 60 K HA 0.605 4.917 4.320 -0.013 0.000 0.242 60 K C 0.627 177.177 176.600 -0.082 0.000 0.971 60 K CA -1.093 55.188 56.287 -0.010 0.000 0.834 60 K CB 1.232 33.776 32.500 0.073 0.000 1.181 60 K HN 0.002 nan 8.250 nan 0.000 0.435 61 Y N 0.515 120.851 120.300 0.059 0.000 2.153 61 Y HA 0.068 4.612 4.550 -0.011 0.000 0.289 61 Y C 1.147 177.105 175.900 0.097 0.000 1.119 61 Y CA 1.188 59.321 58.100 0.055 0.000 1.116 61 Y CB 0.488 38.980 38.460 0.053 0.000 1.004 61 Y HN 0.770 nan 8.280 nan 0.000 0.501 62 G N -0.822 108.164 108.800 0.310 0.000 2.026 62 G HA2 0.486 4.438 3.960 -0.013 0.000 0.208 62 G HA3 0.486 4.438 3.960 -0.013 0.000 0.208 62 G C -1.818 173.325 174.900 0.405 0.000 1.640 62 G CA -0.419 44.885 45.100 0.340 0.000 0.946 62 G HN 0.416 nan 8.290 nan 0.000 0.709 63 A N 2.366 125.375 122.820 0.316 0.000 2.539 63 A HA 0.941 5.253 4.320 -0.013 0.000 0.296 63 A C -0.264 177.160 177.584 -0.267 0.000 1.073 63 A CA -0.823 51.257 52.037 0.070 0.000 0.700 63 A CB 1.867 20.880 19.000 0.021 0.000 1.296 63 A HN 1.023 nan 8.150 nan 0.000 0.405 64 R N 1.024 121.050 120.500 -0.790 0.000 2.265 64 R HA 0.351 4.683 4.340 -0.013 0.000 0.319 64 R C -0.993 175.042 176.300 -0.442 0.000 1.006 64 R CA -0.387 55.127 56.100 -0.976 0.000 0.880 64 R CB 0.746 30.113 30.300 -1.556 0.000 1.077 64 R HN 0.849 nan 8.270 nan 0.000 0.454 65 D N 2.907 123.135 120.400 -0.287 0.000 2.425 65 D HA 0.055 4.687 4.640 -0.013 0.000 0.247 65 D C 0.972 177.180 176.300 -0.153 0.000 1.147 65 D CA 0.407 54.310 54.000 -0.162 0.000 0.879 65 D CB 1.350 42.090 40.800 -0.099 0.000 1.179 65 D HN 0.605 nan 8.370 nan 0.000 0.456 66 A N 3.722 126.475 122.820 -0.112 0.000 1.972 66 A HA -0.167 4.145 4.320 -0.013 0.000 0.219 66 A C 1.614 179.159 177.584 -0.064 0.000 1.169 66 A CA 1.381 53.365 52.037 -0.088 0.000 0.635 66 A CB -0.216 18.748 19.000 -0.059 0.000 0.810 66 A HN 0.675 nan 8.150 nan 0.000 0.446 67 D N -0.807 119.561 120.400 -0.053 0.000 2.232 67 D HA -0.063 4.569 4.640 -0.013 0.000 0.220 67 D C 2.347 178.626 176.300 -0.036 0.000 0.982 67 D CA 2.276 56.254 54.000 -0.036 0.000 0.892 67 D CB -0.942 39.842 40.800 -0.027 0.000 1.040 67 D HN 0.540 nan 8.370 nan 0.000 0.463 68 T N -1.227 113.303 114.554 -0.041 0.000 3.023 68 T HA -0.049 4.293 4.350 -0.013 0.000 0.266 68 T C 0.869 175.551 174.700 -0.030 0.000 1.093 68 T CA 0.556 62.637 62.100 -0.032 0.000 1.129 68 T CB 0.043 68.892 68.868 -0.032 0.000 0.899 68 T HN -0.075 nan 8.240 nan 0.000 0.491 69 K N 0.368 120.728 120.400 -0.066 0.000 3.274 69 K HA -0.130 4.183 4.320 -0.013 0.000 0.300 69 K C -0.070 176.491 176.600 -0.064 0.000 1.230 69 K CA 0.483 56.716 56.287 -0.090 0.000 0.884 69 K CB -2.704 29.781 32.500 -0.024 0.000 1.242 69 K HN 0.588 nan 8.250 nan 0.000 0.467 70 I N 0.586 121.135 120.570 -0.035 0.000 2.395 70 I HA 0.121 4.283 4.170 -0.013 0.000 0.289 70 I C 0.686 176.839 176.117 0.060 0.000 1.023 70 I CA -0.545 60.816 61.300 0.102 0.000 1.350 70 I CB 0.381 38.403 38.000 0.037 0.000 1.409 70 I HN -0.032 nan 8.210 nan 0.000 0.507 71 W N 6.332 127.809 121.300 0.295 0.000 2.287 71 W HA 0.185 4.837 4.660 -0.014 0.000 0.313 71 W C 0.488 177.139 176.519 0.221 0.000 1.267 71 W CA -0.170 57.289 57.345 0.191 0.000 1.201 71 W CB 0.556 30.053 29.460 0.062 0.000 1.196 71 W HN 0.517 nan 8.180 nan 0.000 0.536 72 N N 1.765 120.674 118.700 0.349 0.000 2.671 72 N HA 0.784 5.516 4.740 -0.013 0.000 0.303 72 N C 0.554 176.203 175.510 0.232 0.000 1.277 72 N CA 0.103 53.297 53.050 0.240 0.000 0.933 72 N CB 0.192 38.760 38.487 0.134 0.000 1.190 72 N HN 0.703 nan 8.380 nan 0.000 0.600 73 G N -0.801 108.084 108.800 0.142 0.000 2.601 73 G HA2 -0.300 3.652 3.960 -0.013 0.000 0.252 73 G HA3 -0.300 3.652 3.960 -0.013 0.000 0.252 73 G C 0.647 175.582 174.900 0.058 0.000 1.294 73 G CA 0.424 45.576 45.100 0.087 0.000 0.912 73 G HN 0.663 nan 8.290 nan 0.000 0.574 74 M N -0.564 119.040 119.600 0.006 0.000 2.159 74 M HA -0.105 4.367 4.480 -0.013 0.000 0.263 74 M C 2.787 179.061 176.300 -0.042 0.000 1.063 74 M CA 2.075 57.355 55.300 -0.033 0.000 1.110 74 M CB -0.558 32.004 32.600 -0.064 0.000 1.374 74 M HN 0.387 nan 8.290 nan 0.000 0.411 75 V N 0.284 120.188 119.914 -0.017 0.000 2.295 75 V HA -0.207 3.905 4.120 -0.013 0.000 0.246 75 V C 2.606 178.592 176.094 -0.180 0.000 1.049 75 V CA 2.219 64.426 62.300 -0.156 0.000 1.024 75 V CB -1.698 30.013 31.823 -0.187 0.000 0.648 75 V HN 0.629 nan 8.190 nan 0.000 0.447 76 G N -0.519 108.311 108.800 0.049 0.000 2.469 76 G HA2 -0.269 3.684 3.960 -0.013 0.000 0.219 76 G HA3 -0.269 3.684 3.960 -0.013 0.000 0.219 76 G C 1.456 176.406 174.900 0.084 0.000 1.150 76 G CA 0.989 46.179 45.100 0.150 0.000 0.763 76 G HN 0.580 nan 8.290 nan 0.000 0.561 77 E N -0.046 120.184 120.200 0.051 0.000 2.153 77 E HA -0.052 4.290 4.350 -0.013 0.000 0.194 77 E C 2.584 179.154 176.600 -0.051 0.000 0.988 77 E CA 0.504 56.919 56.400 0.026 0.000 0.811 77 E CB -0.147 29.552 29.700 -0.001 0.000 0.746 77 E HN 0.432 nan 8.360 nan 0.000 0.466 78 L N 0.240 121.383 121.223 -0.133 0.000 2.044 78 L HA -0.139 4.194 4.340 -0.013 0.000 0.205 78 L C 2.499 179.222 176.870 -0.245 0.000 1.075 78 L CA 0.635 55.361 54.840 -0.191 0.000 0.747 78 L CB -0.412 41.497 42.059 -0.250 0.000 0.903 78 L HN 0.022 nan 8.230 nan 0.000 0.435 79 V N -0.988 118.694 119.914 -0.386 0.000 2.343 79 V HA -0.290 3.822 4.120 -0.013 0.000 0.247 79 V C 1.805 177.603 176.094 -0.493 0.000 1.051 79 V CA 1.754 63.719 62.300 -0.559 0.000 1.036 79 V CB -0.598 30.702 31.823 -0.872 0.000 0.654 79 V HN 0.369 nan 8.190 nan 0.000 0.451 80 Y N 0.052 120.329 120.300 -0.039 0.000 2.468 80 Y HA 0.476 5.018 4.550 -0.013 0.000 0.268 80 Y C 1.796 177.680 175.900 -0.026 0.000 1.177 80 Y CA 0.033 58.125 58.100 -0.014 0.000 1.265 80 Y CB -0.128 38.339 38.460 0.012 0.000 1.103 80 Y HN 0.295 nan 8.280 nan 0.000 0.522 81 G N 0.055 108.873 108.800 0.030 0.000 2.132 81 G HA2 -0.274 3.678 3.960 -0.013 0.000 0.234 81 G HA3 -0.274 3.678 3.960 -0.013 0.000 0.234 81 G C 1.250 176.155 174.900 0.008 0.000 0.989 81 G CA 0.350 45.451 45.100 0.002 0.000 0.676 81 G HN 0.213 nan 8.290 nan 0.000 0.522 82 K N -0.271 120.141 120.400 0.021 0.000 2.305 82 K HA 0.524 4.836 4.320 -0.013 0.000 0.199 82 K C 1.198 177.789 176.600 -0.015 0.000 1.047 82 K CA 1.277 57.572 56.287 0.014 0.000 0.976 82 K CB 0.278 32.799 32.500 0.034 0.000 0.765 82 K HN 1.200 nan 8.250 nan 0.000 0.474 83 A N 0.624 123.421 122.820 -0.037 0.000 2.556 83 A HA 0.457 4.769 4.320 -0.013 0.000 0.294 83 A C -0.515 177.017 177.584 -0.086 0.000 1.091 83 A CA -0.649 51.353 52.037 -0.058 0.000 0.704 83 A CB 1.223 20.186 19.000 -0.062 0.000 1.300 83 A HN -0.066 nan 8.150 nan 0.000 0.406 84 D N -0.105 120.233 120.400 -0.102 0.000 2.355 84 D HA 0.223 4.855 4.640 -0.013 0.000 0.206 84 D C -0.041 176.163 176.300 -0.159 0.000 1.010 84 D CA 1.096 55.015 54.000 -0.135 0.000 0.875 84 D CB 0.854 41.558 40.800 -0.159 0.000 0.966 84 D HN 0.460 nan 8.370 nan 0.000 0.512 85 I N -0.124 120.359 120.570 -0.146 0.000 2.842 85 I HA 0.410 4.573 4.170 -0.013 0.000 0.297 85 I C -2.011 174.039 176.117 -0.112 0.000 1.380 85 I CA -0.791 60.425 61.300 -0.141 0.000 1.018 85 I CB 2.110 40.013 38.000 -0.161 0.000 1.311 85 I HN -0.205 nan 8.210 nan 0.000 0.439 86 A N 7.986 130.745 122.820 -0.102 0.000 2.287 86 A HA 0.795 5.107 4.320 -0.013 0.000 0.317 86 A C -0.992 176.568 177.584 -0.041 0.000 1.220 86 A CA -0.392 51.599 52.037 -0.075 0.000 0.835 86 A CB 0.545 19.500 19.000 -0.074 0.000 1.180 86 A HN 0.564 nan 8.150 nan 0.000 0.500 87 I N 2.609 123.144 120.570 -0.058 0.000 2.495 87 I HA 0.600 4.762 4.170 -0.013 0.000 0.277 87 I C 0.173 176.253 176.117 -0.061 0.000 1.045 87 I CA 0.076 61.331 61.300 -0.076 0.000 1.135 87 I CB 1.200 39.124 38.000 -0.126 0.000 1.241 87 I HN 0.801 nan 8.210 nan 0.000 0.469 88 A N 7.433 130.257 122.820 0.007 0.000 2.566 88 A HA 0.683 4.995 4.320 -0.013 0.000 0.290 88 A C -2.846 174.720 177.584 -0.029 0.000 1.071 88 A CA -0.930 51.089 52.037 -0.030 0.000 0.658 88 A CB 1.347 20.300 19.000 -0.078 0.000 1.285 88 A HN 0.323 nan 8.150 nan 0.000 0.427 89 P HA 0.284 nan 4.420 nan 0.000 0.235 89 P C -0.819 175.982 177.300 -0.832 0.000 1.765 89 P CA 0.224 62.556 63.100 -1.279 0.000 1.034 89 P CB -0.369 30.171 31.700 -1.933 0.000 1.984 90 L N 2.403 123.491 121.223 -0.225 0.000 2.255 90 L HA 0.336 4.668 4.340 -0.013 0.000 0.289 90 L C 0.073 177.064 176.870 0.202 0.000 1.046 90 L CA 0.049 54.961 54.840 0.119 0.000 0.816 90 L CB 0.845 43.066 42.059 0.269 0.000 1.197 90 L HN -0.031 nan 8.230 nan 0.000 0.427 91 T N 6.263 120.910 114.554 0.154 0.000 2.870 91 T HA 0.326 4.668 4.350 -0.013 0.000 0.300 91 T C 0.560 175.142 174.700 -0.197 0.000 0.989 91 T CA 0.008 62.144 62.100 0.061 0.000 1.139 91 T CB 0.068 68.937 68.868 0.002 0.000 0.920 91 T HN 0.400 nan 8.240 nan 0.000 0.537 92 I N 4.511 124.788 120.570 -0.488 0.000 2.505 92 I HA 0.182 4.344 4.170 -0.013 0.000 0.287 92 I C 1.141 177.014 176.117 -0.407 0.000 1.104 92 I CA 0.028 60.792 61.300 -0.894 0.000 1.387 92 I CB -0.037 37.482 38.000 -0.801 0.000 1.404 92 I HN 0.708 nan 8.210 nan 0.000 0.528 93 T N 2.747 117.153 114.554 -0.247 0.000 2.906 93 T HA 0.332 4.674 4.350 -0.013 0.000 0.295 93 T C 0.487 175.198 174.700 0.018 0.000 1.075 93 T CA -0.907 61.156 62.100 -0.062 0.000 1.005 93 T CB 1.864 70.746 68.868 0.024 0.000 1.136 93 T HN 0.359 nan 8.240 nan 0.000 0.498 94 L N 2.239 123.475 121.223 0.023 0.000 2.012 94 L HA 0.031 4.363 4.340 -0.013 0.000 0.210 94 L C 2.556 179.484 176.870 0.097 0.000 1.073 94 L CA 1.995 56.862 54.840 0.046 0.000 0.748 94 L CB -0.889 41.186 42.059 0.025 0.000 0.891 94 L HN 0.706 nan 8.230 nan 0.000 0.431 95 V N -0.352 119.640 119.914 0.130 0.000 2.407 95 V HA -0.267 3.845 4.120 -0.013 0.000 0.248 95 V C 2.740 178.989 176.094 0.258 0.000 1.055 95 V CA 1.957 64.385 62.300 0.213 0.000 1.049 95 V CB -0.363 31.605 31.823 0.242 0.000 0.662 95 V HN 0.565 nan 8.190 nan 0.000 0.455 96 R N -0.321 120.311 120.500 0.220 0.000 2.075 96 R HA -0.116 4.216 4.340 -0.013 0.000 0.226 96 R C 2.269 178.630 176.300 0.101 0.000 1.114 96 R CA 1.409 57.566 56.100 0.095 0.000 0.972 96 R CB -0.353 30.105 30.300 0.263 0.000 0.869 96 R HN 0.516 nan 8.270 nan 0.000 0.437 97 E N 1.373 121.724 120.200 0.252 0.000 2.209 97 E HA -0.247 4.095 4.350 -0.013 0.000 0.196 97 E C 1.664 178.301 176.600 0.062 0.000 0.993 97 E CA 1.606 58.139 56.400 0.222 0.000 0.819 97 E CB 0.034 29.846 29.700 0.187 0.000 0.745 97 E HN 0.263 nan 8.360 nan 0.000 0.477 98 E N -0.553 119.673 120.200 0.044 0.000 2.274 98 E HA -0.090 4.253 4.350 -0.013 0.000 0.194 98 E C 1.675 178.251 176.600 -0.041 0.000 0.996 98 E CA 1.349 57.760 56.400 0.018 0.000 0.840 98 E CB 0.062 29.796 29.700 0.056 0.000 0.772 98 E HN 0.255 nan 8.360 nan 0.000 0.491 99 V N -1.220 118.618 119.914 -0.127 0.000 3.635 99 V HA 0.354 4.467 4.120 -0.013 0.000 0.266 99 V C 1.010 176.907 176.094 -0.328 0.000 1.316 99 V CA 0.189 62.340 62.300 -0.247 0.000 1.060 99 V CB -0.672 30.902 31.823 -0.416 0.000 0.820 99 V HN 0.297 nan 8.190 nan 0.000 0.447 100 I N -2.449 117.916 120.570 -0.341 0.000 2.969 100 I HA 0.713 4.875 4.170 -0.013 0.000 0.307 100 I C -1.567 174.340 176.117 -0.350 0.000 1.149 100 I CA -0.809 60.252 61.300 -0.398 0.000 1.008 100 I CB 2.233 39.893 38.000 -0.566 0.000 1.232 100 I HN -0.188 nan 8.210 nan 0.000 0.435 101 D N 3.010 123.221 120.400 -0.315 0.000 2.256 101 D HA 0.491 5.123 4.640 -0.013 0.000 0.250 101 D C -1.170 174.945 176.300 -0.307 0.000 1.093 101 D CA 0.499 54.377 54.000 -0.204 0.000 0.882 101 D CB 1.357 42.085 40.800 -0.119 0.000 1.185 101 D HN 0.286 nan 8.370 nan 0.000 0.437 102 F N 0.584 120.520 119.950 -0.025 0.000 2.495 102 F HA 0.215 4.736 4.527 -0.010 0.000 0.327 102 F C 1.064 176.876 175.800 0.020 0.000 1.103 102 F CA -0.920 57.082 58.000 0.004 0.000 0.949 102 F CB 1.376 40.379 39.000 0.005 0.000 1.142 102 F HN 0.142 nan 8.300 nan 0.000 0.457 103 S N 2.723 118.581 115.700 0.263 0.000 2.580 103 S HA 0.223 4.685 4.470 -0.013 0.000 0.266 103 S C 0.133 174.835 174.600 0.170 0.000 1.354 103 S CA -0.976 57.337 58.200 0.188 0.000 1.008 103 S CB 0.437 63.752 63.200 0.192 0.000 0.898 103 S HN 0.405 nan 8.310 nan 0.000 0.555 104 K N 1.472 121.938 120.400 0.110 0.000 2.397 104 K HA 0.213 4.525 4.320 -0.013 0.000 0.265 104 K C -2.453 174.199 176.600 0.087 0.000 0.982 104 K CA -1.547 54.780 56.287 0.067 0.000 0.931 104 K CB -0.781 31.746 32.500 0.045 0.000 0.943 104 K HN 0.493 nan 8.250 nan 0.000 0.501 105 P HA 0.000 nan 4.420 nan 0.000 0.268 105 P C 0.178 177.501 177.300 0.038 0.000 1.205 105 P CA 0.082 63.146 63.100 -0.060 0.000 0.771 105 P CB 0.100 31.701 31.700 -0.166 0.000 0.858 106 F N 0.661 120.658 119.950 0.078 0.000 2.731 106 F HA 0.527 5.048 4.527 -0.010 0.000 0.298 106 F C 0.392 176.258 175.800 0.111 0.000 1.106 106 F CA -0.209 57.860 58.000 0.114 0.000 1.329 106 F CB 0.258 39.367 39.000 0.182 0.000 1.100 106 F HN 0.109 nan 8.300 nan 0.000 0.592 107 M N 0.566 119.925 119.600 -0.402 0.000 2.414 107 M HA 0.457 4.929 4.480 -0.013 0.000 0.287 107 M C -1.475 174.536 176.300 -0.481 0.000 1.181 107 M CA -0.331 54.770 55.300 -0.331 0.000 0.933 107 M CB 2.126 34.574 32.600 -0.254 0.000 1.732 107 M HN -0.085 nan 8.290 nan 0.000 0.486 108 S N 4.752 120.227 115.700 -0.375 0.000 2.617 108 S HA 0.896 5.358 4.470 -0.013 0.000 0.283 108 S C -1.073 173.261 174.600 -0.444 0.000 1.189 108 S CA -0.797 57.169 58.200 -0.389 0.000 1.036 108 S CB 1.475 64.522 63.200 -0.255 0.000 1.014 108 S HN 0.604 nan 8.310 nan 0.000 0.522 109 L N -0.908 120.046 121.223 -0.448 0.000 2.838 109 L HA 0.979 5.311 4.340 -0.013 0.000 0.266 109 L C -0.656 176.029 176.870 -0.309 0.000 1.040 109 L CA -0.639 53.974 54.840 -0.378 0.000 0.906 109 L CB 1.097 42.858 42.059 -0.498 0.000 1.501 109 L HN 0.784 nan 8.230 nan 0.000 0.407 110 G N 0.527 109.180 108.800 -0.245 0.000 2.660 110 G HA2 0.634 4.587 3.960 -0.013 0.000 0.294 110 G HA3 0.634 4.587 3.960 -0.013 0.000 0.294 110 G C -0.930 173.818 174.900 -0.253 0.000 1.369 110 G CA -0.877 44.068 45.100 -0.259 0.000 0.912 110 G HN 0.688 nan 8.290 nan 0.000 0.479 111 I N 1.416 121.770 120.570 -0.360 0.000 2.752 111 I HA 0.302 4.465 4.170 -0.013 0.000 0.287 111 I C 0.897 176.875 176.117 -0.233 0.000 1.188 111 I CA 0.636 61.728 61.300 -0.346 0.000 1.427 111 I CB 1.034 38.671 38.000 -0.606 0.000 1.365 111 I HN 0.616 nan 8.210 nan 0.000 0.585 112 S N 5.924 121.538 115.700 -0.143 0.000 2.625 112 S HA 0.673 5.136 4.470 -0.013 0.000 0.271 112 S C -0.908 173.661 174.600 -0.053 0.000 1.161 112 S CA -1.003 57.150 58.200 -0.078 0.000 0.820 112 S CB 1.527 64.699 63.200 -0.047 0.000 1.137 112 S HN 0.395 nan 8.310 nan 0.000 0.470 113 I N 1.816 122.370 120.570 -0.027 0.000 2.339 113 I HA 0.405 4.567 4.170 -0.013 0.000 0.290 113 I C -0.182 175.941 176.117 0.010 0.000 0.994 113 I CA -0.496 60.790 61.300 -0.023 0.000 1.191 113 I CB 1.672 39.652 38.000 -0.033 0.000 1.343 113 I HN 0.676 nan 8.210 nan 0.000 0.458 114 M N 8.545 128.169 119.600 0.039 0.000 2.180 114 M HA 0.613 5.086 4.480 -0.013 0.000 0.350 114 M C -0.994 175.352 176.300 0.077 0.000 1.125 114 M CA -0.481 54.873 55.300 0.090 0.000 1.031 114 M CB 1.136 33.844 32.600 0.179 0.000 1.623 114 M HN 0.617 nan 8.290 nan 0.000 0.451 115 I N 0.973 121.580 120.570 0.063 0.000 2.846 115 I HA 0.581 4.743 4.170 -0.013 0.000 0.307 115 I C -0.875 175.281 176.117 0.065 0.000 1.053 115 I CA -1.173 60.160 61.300 0.054 0.000 1.050 115 I CB 1.837 39.853 38.000 0.027 0.000 1.239 115 I HN 0.669 nan 8.210 nan 0.000 0.439 116 K N 3.029 123.470 120.400 0.067 0.000 2.350 116 K HA 0.199 4.511 4.320 -0.013 0.000 0.279 116 K C -0.318 176.307 176.600 0.040 0.000 1.027 116 K CA -0.309 56.012 56.287 0.058 0.000 0.969 116 K CB 0.647 33.184 32.500 0.062 0.000 0.954 116 K HN 0.557 nan 8.250 nan 0.000 0.474 117 K N 1.877 122.297 120.400 0.034 0.000 2.511 117 K HA -0.087 4.225 4.320 -0.013 0.000 0.280 117 K C 0.814 177.427 176.600 0.022 0.000 1.008 117 K CA 1.203 57.505 56.287 0.025 0.000 1.050 117 K CB 0.226 32.739 32.500 0.021 0.000 0.889 117 K HN 0.970 nan 8.250 nan 0.000 0.484 118 G N 2.265 111.076 108.800 0.018 0.000 2.195 118 G HA2 -0.256 3.696 3.960 -0.013 0.000 0.246 118 G HA3 -0.256 3.696 3.960 -0.013 0.000 0.246 118 G C 0.231 175.140 174.900 0.015 0.000 0.984 118 G CA 0.073 45.182 45.100 0.015 0.000 0.633 118 G HN 0.589 nan 8.290 nan 0.000 0.525 119 T N 3.914 118.479 114.554 0.018 0.000 2.867 119 T HA 0.421 4.763 4.350 -0.013 0.000 0.297 119 T C -1.510 173.194 174.700 0.006 0.000 0.989 119 T CA 0.423 62.532 62.100 0.016 0.000 1.159 119 T CB 1.442 70.322 68.868 0.020 0.000 0.928 119 T HN 0.245 nan 8.240 nan 0.000 0.538 120 P HA 0.303 nan 4.420 nan 0.000 0.226 120 P C -0.884 176.408 177.300 -0.013 0.000 1.783 120 P CA -0.082 63.015 63.100 -0.004 0.000 0.980 120 P CB -0.238 31.460 31.700 -0.002 0.000 1.967 121 I N 1.283 121.843 120.570 -0.017 0.000 2.569 121 I HA 0.222 4.384 4.170 -0.013 0.000 0.290 121 I C 0.848 176.950 176.117 -0.024 0.000 1.088 121 I CA -0.555 60.726 61.300 -0.032 0.000 1.047 121 I CB 2.491 40.461 38.000 -0.050 0.000 1.237 121 I HN 0.059 nan 8.210 nan 0.000 0.421 122 E N 2.759 122.944 120.200 -0.025 0.000 2.539 122 E HA 0.143 4.485 4.350 -0.013 0.000 0.215 122 E C -0.089 176.502 176.600 -0.014 0.000 0.965 122 E CA 0.049 56.440 56.400 -0.015 0.000 1.019 122 E CB 1.033 30.727 29.700 -0.010 0.000 1.059 122 E HN 0.705 nan 8.360 nan 0.000 0.496 123 S N -1.625 114.061 115.700 -0.024 0.000 2.615 123 S HA 0.543 5.005 4.470 -0.013 0.000 0.268 123 S C 0.584 175.170 174.600 -0.022 0.000 1.146 123 S CA -0.379 57.816 58.200 -0.009 0.000 0.818 123 S CB 1.063 64.263 63.200 0.001 0.000 1.111 123 S HN -0.041 nan 8.310 nan 0.000 0.465 124 A N 0.852 123.693 122.820 0.035 0.000 1.902 124 A HA -0.054 4.258 4.320 -0.013 0.000 0.217 124 A C 1.982 179.574 177.584 0.013 0.000 1.181 124 A CA 2.271 54.347 52.037 0.065 0.000 0.623 124 A CB -1.418 17.771 19.000 0.315 0.000 0.818 124 A HN 1.088 nan 8.150 nan 0.000 0.443 125 E N 0.530 120.740 120.200 0.016 0.000 2.070 125 E HA -0.259 4.084 4.350 -0.013 0.000 0.197 125 E C 1.374 177.951 176.600 -0.038 0.000 1.004 125 E CA 1.947 58.338 56.400 -0.015 0.000 0.805 125 E CB -0.303 29.386 29.700 -0.019 0.000 0.744 125 E HN 0.533 nan 8.360 nan 0.000 0.451 126 D N 0.240 120.611 120.400 -0.048 0.000 2.092 126 D HA -0.179 4.454 4.640 -0.013 0.000 0.193 126 D C 2.099 178.337 176.300 -0.104 0.000 0.994 126 D CA 1.334 55.297 54.000 -0.062 0.000 0.828 126 D CB -0.395 40.371 40.800 -0.056 0.000 0.963 126 D HN 0.264 nan 8.370 nan 0.000 0.450 127 L N 0.898 122.009 121.223 -0.186 0.000 2.042 127 L HA -0.211 4.121 4.340 -0.013 0.000 0.210 127 L C 2.526 179.242 176.870 -0.257 0.000 1.076 127 L CA 1.600 56.219 54.840 -0.368 0.000 0.749 127 L CB -0.624 40.959 42.059 -0.793 0.000 0.893 127 L HN 0.110 nan 8.230 nan 0.000 0.432 128 S N -0.706 114.906 115.700 -0.147 0.000 2.447 128 S HA -0.159 4.303 4.470 -0.013 0.000 0.233 128 S C 1.664 176.265 174.600 0.003 0.000 1.006 128 S CA 0.799 59.001 58.200 0.004 0.000 0.957 128 S CB -0.211 63.021 63.200 0.052 0.000 0.773 128 S HN 0.406 nan 8.310 nan 0.000 0.507 129 K N 0.839 121.223 120.400 -0.026 0.000 2.410 129 K HA 0.188 4.500 4.320 -0.013 0.000 0.200 129 K C 0.106 176.689 176.600 -0.027 0.000 1.023 129 K CA -0.093 56.182 56.287 -0.020 0.000 1.149 129 K CB 0.342 32.830 32.500 -0.020 0.000 0.859 129 K HN 0.692 nan 8.250 nan 0.000 0.514 130 Q N -1.712 118.065 119.800 -0.039 0.000 2.553 130 Q HA 0.279 4.611 4.340 -0.013 0.000 0.293 130 Q C 0.235 176.191 176.000 -0.074 0.000 1.038 130 Q CA -0.868 54.909 55.803 -0.043 0.000 0.777 130 Q CB 1.195 29.913 28.738 -0.034 0.000 1.487 130 Q HN -0.031 nan 8.270 nan 0.000 0.426 131 T N -4.430 110.082 114.554 -0.069 0.000 3.009 131 T HA 0.197 4.539 4.350 -0.013 0.000 0.267 131 T C 0.965 175.636 174.700 -0.049 0.000 0.942 131 T CA 0.390 62.426 62.100 -0.107 0.000 0.883 131 T CB 0.020 68.845 68.868 -0.071 0.000 1.192 131 T HN 0.636 nan 8.240 nan 0.000 0.524 132 E N 1.118 121.307 120.200 -0.018 0.000 2.106 132 E HA 0.085 4.428 4.350 -0.013 0.000 0.192 132 E C -0.023 176.594 176.600 0.028 0.000 0.984 132 E CA 0.652 57.057 56.400 0.007 0.000 0.806 132 E CB -0.030 29.675 29.700 0.007 0.000 0.750 132 E HN 0.620 nan 8.360 nan 0.000 0.458 133 I N 1.655 122.243 120.570 0.031 0.000 2.297 133 I HA 0.236 4.398 4.170 -0.013 0.000 0.291 133 I C 0.103 176.288 176.117 0.113 0.000 1.033 133 I CA -0.778 60.564 61.300 0.070 0.000 1.253 133 I CB 1.423 39.454 38.000 0.051 0.000 1.396 133 I HN 0.045 nan 8.210 nan 0.000 0.476 134 A N 7.103 130.008 122.820 0.143 0.000 2.366 134 A HA 0.636 4.948 4.320 -0.013 0.000 0.249 134 A C -0.818 176.841 177.584 0.126 0.000 1.084 134 A CA 0.116 52.254 52.037 0.167 0.000 0.794 134 A CB 0.333 19.497 19.000 0.272 0.000 1.034 134 A HN 0.733 nan 8.150 nan 0.000 0.491 135 Y N -2.437 117.877 120.300 0.023 0.000 2.558 135 Y HA 0.704 5.249 4.550 -0.009 0.000 0.333 135 Y C -0.070 175.755 175.900 -0.126 0.000 1.125 135 Y CA -0.465 57.465 58.100 -0.283 0.000 1.039 135 Y CB 0.632 38.963 38.460 -0.215 0.000 1.331 135 Y HN 1.170 nan 8.280 nan 0.000 0.456 136 G N 0.177 108.959 108.800 -0.031 0.000 2.706 136 G HA2 0.653 4.606 3.960 -0.013 0.000 0.307 136 G HA3 0.653 4.606 3.960 -0.013 0.000 0.307 136 G C -1.311 173.725 174.900 0.227 0.000 1.307 136 G CA -0.403 44.707 45.100 0.016 0.000 0.790 136 G HN 1.251 nan 8.290 nan 0.000 0.503 137 T N -2.522 112.265 114.554 0.388 0.000 2.838 137 T HA 0.656 4.998 4.350 -0.013 0.000 0.292 137 T C -0.733 174.350 174.700 0.638 0.000 1.113 137 T CA -0.620 61.737 62.100 0.428 0.000 1.008 137 T CB 1.638 70.767 68.868 0.434 0.000 1.259 137 T HN 0.984 nan 8.240 nan 0.000 0.520 138 L N 1.639 123.153 121.223 0.485 0.000 2.461 138 L HA 0.397 4.729 4.340 -0.013 0.000 0.272 138 L C -0.172 176.894 176.870 0.328 0.000 1.197 138 L CA 0.292 55.390 54.840 0.430 0.000 0.836 138 L CB -0.015 42.245 42.059 0.336 0.000 1.105 138 L HN 0.652 nan 8.230 nan 0.000 0.477 139 D N 2.090 122.646 120.400 0.261 0.000 2.313 139 D HA 0.227 4.859 4.640 -0.013 0.000 0.247 139 D C 0.432 176.814 176.300 0.137 0.000 1.094 139 D CA 0.492 54.572 54.000 0.134 0.000 0.925 139 D CB 1.228 42.090 40.800 0.105 0.000 1.188 139 D HN 0.679 nan 8.370 nan 0.000 0.430 140 S N -0.736 115.017 115.700 0.088 0.000 3.672 140 S HA -0.082 4.380 4.470 -0.013 0.000 0.319 140 S C 0.378 175.075 174.600 0.162 0.000 1.151 140 S CA 0.706 58.973 58.200 0.112 0.000 0.911 140 S CB -1.356 61.920 63.200 0.128 0.000 0.939 140 S HN 0.786 nan 8.310 nan 0.000 0.524 141 G N 0.519 109.392 108.800 0.121 0.000 2.798 141 G HA2 0.647 4.599 3.960 -0.013 0.000 0.286 141 G HA3 0.647 4.599 3.960 -0.013 0.000 0.286 141 G C 0.567 175.496 174.900 0.047 0.000 1.389 141 G CA 0.113 45.263 45.100 0.082 0.000 0.894 141 G HN 0.667 nan 8.290 nan 0.000 0.488 142 S N -1.280 114.420 115.700 -0.000 0.000 2.428 142 S HA -0.080 4.382 4.470 -0.013 0.000 0.230 142 S C 1.983 176.588 174.600 0.008 0.000 1.014 142 S CA 2.023 60.224 58.200 0.002 0.000 0.957 142 S CB -0.373 62.809 63.200 -0.030 0.000 0.784 142 S HN 0.451 nan 8.310 nan 0.000 0.499 143 T N 2.253 116.812 114.554 0.008 0.000 2.737 143 T HA -0.007 4.335 4.350 -0.013 0.000 0.265 143 T C 1.746 176.593 174.700 0.246 0.000 1.038 143 T CA 1.512 63.649 62.100 0.061 0.000 1.144 143 T CB -0.288 68.611 68.868 0.052 0.000 0.866 143 T HN 0.529 nan 8.240 nan 0.000 0.434 144 K N 0.850 121.382 120.400 0.220 0.000 2.032 144 K HA -0.150 4.163 4.320 -0.013 0.000 0.209 144 K C 2.375 178.979 176.600 0.007 0.000 1.048 144 K CA 1.250 57.674 56.287 0.228 0.000 0.927 144 K CB -0.006 32.571 32.500 0.128 0.000 0.712 144 K HN 0.132 nan 8.250 nan 0.000 0.441 145 E N 0.064 120.245 120.200 -0.033 0.000 2.118 145 E HA -0.208 4.135 4.350 -0.013 0.000 0.195 145 E C 1.777 178.280 176.600 -0.161 0.000 0.992 145 E CA 1.041 57.365 56.400 -0.128 0.000 0.804 145 E CB -0.255 29.413 29.700 -0.054 0.000 0.741 145 E HN 0.348 nan 8.360 nan 0.000 0.458 146 F N 0.551 120.360 119.950 -0.234 0.000 2.069 146 F HA -0.266 4.257 4.527 -0.007 0.000 0.298 146 F C 2.054 177.600 175.800 -0.423 0.000 1.113 146 F CA 1.554 59.342 58.000 -0.354 0.000 1.214 146 F CB -0.448 38.262 39.000 -0.484 0.000 0.978 146 F HN -0.078 nan 8.300 nan 0.000 0.474 147 F N 0.549 120.447 119.950 -0.087 0.000 2.146 147 F HA -0.081 4.437 4.527 -0.015 0.000 0.298 147 F C 2.722 178.123 175.800 -0.664 0.000 1.096 147 F CA 1.759 59.666 58.000 -0.155 0.000 1.275 147 F CB -0.939 38.222 39.000 0.268 0.000 1.008 147 F HN -0.103 nan 8.300 nan 0.000 0.480 148 R N 0.362 120.232 120.500 -1.050 0.000 2.081 148 R HA -0.135 4.197 4.340 -0.013 0.000 0.235 148 R C 1.919 177.789 176.300 -0.717 0.000 1.131 148 R CA 1.316 56.443 56.100 -1.622 0.000 0.960 148 R CB 0.028 29.622 30.300 -1.177 0.000 0.856 148 R HN 0.054 nan 8.270 nan 0.000 0.436 149 R N 0.071 120.285 120.500 -0.477 0.000 2.280 149 R HA 0.129 4.461 4.340 -0.013 0.000 0.195 149 R C 0.729 176.864 176.300 -0.275 0.000 0.935 149 R CA 0.105 56.025 56.100 -0.301 0.000 1.033 149 R CB -0.302 29.854 30.300 -0.241 0.000 0.964 149 R HN 0.018 nan 8.270 nan 0.000 0.489 150 S N 2.104 117.587 115.700 -0.361 0.000 2.537 150 S HA -0.000 4.462 4.470 -0.013 0.000 0.286 150 S C 1.026 175.565 174.600 -0.103 0.000 1.299 150 S CA -0.152 57.865 58.200 -0.305 0.000 1.067 150 S CB 0.541 63.514 63.200 -0.379 0.000 0.864 150 S HN 0.373 nan 8.310 nan 0.000 0.494 151 K N 4.519 124.871 120.400 -0.080 0.000 2.358 151 K HA 0.302 4.614 4.320 -0.013 0.000 0.197 151 K C 0.090 176.680 176.600 -0.015 0.000 1.025 151 K CA -0.120 56.151 56.287 -0.027 0.000 1.104 151 K CB -0.010 32.471 32.500 -0.032 0.000 0.855 151 K HN 0.504 nan 8.250 nan 0.000 0.531 152 I N 2.165 122.726 120.570 -0.015 0.000 2.496 152 I HA 0.016 4.178 4.170 -0.013 0.000 0.285 152 I C 1.545 177.616 176.117 -0.077 0.000 1.080 152 I CA -0.409 60.854 61.300 -0.061 0.000 1.404 152 I CB 1.316 39.261 38.000 -0.091 0.000 1.403 152 I HN 0.220 nan 8.210 nan 0.000 0.539 153 A N 6.418 129.181 122.820 -0.096 0.000 1.869 153 A HA -0.197 4.116 4.320 -0.013 0.000 0.218 153 A C 2.260 179.821 177.584 -0.038 0.000 1.203 153 A CA 2.314 54.322 52.037 -0.049 0.000 0.638 153 A CB -0.829 18.137 19.000 -0.056 0.000 0.831 153 A HN 0.671 nan 8.150 nan 0.000 0.450 154 V N -1.030 118.785 119.914 -0.165 0.000 2.332 154 V HA -0.216 3.896 4.120 -0.013 0.000 0.248 154 V C 2.278 178.450 176.094 0.129 0.000 1.055 154 V CA 2.563 64.797 62.300 -0.111 0.000 1.038 154 V CB -0.739 30.919 31.823 -0.276 0.000 0.651 154 V HN 0.506 nan 8.190 nan 0.000 0.450 155 F N 0.515 120.601 119.950 0.225 0.000 2.206 155 F HA 0.024 4.540 4.527 -0.018 0.000 0.298 155 F C 2.322 178.366 175.800 0.406 0.000 1.090 155 F CA 1.254 59.486 58.000 0.386 0.000 1.323 155 F CB -1.277 37.844 39.000 0.201 0.000 1.028 155 F HN 0.278 nan 8.300 nan 0.000 0.492 156 D N 0.842 121.477 120.400 0.392 0.000 2.123 156 D HA -0.211 4.421 4.640 -0.013 0.000 0.196 156 D C 2.201 178.709 176.300 0.347 0.000 0.992 156 D CA 1.317 55.521 54.000 0.339 0.000 0.833 156 D CB -0.121 40.794 40.800 0.191 0.000 0.954 156 D HN 0.244 nan 8.370 nan 0.000 0.455 157 K N -0.498 120.063 120.400 0.268 0.000 2.032 157 K HA -0.132 4.180 4.320 -0.013 0.000 0.209 157 K C 2.444 179.231 176.600 0.312 0.000 1.048 157 K CA 1.228 57.654 56.287 0.231 0.000 0.927 157 K CB -0.092 32.504 32.500 0.159 0.000 0.712 157 K HN 0.138 nan 8.250 nan 0.000 0.441 158 M N -0.391 119.456 119.600 0.412 0.000 2.080 158 M HA -0.222 4.250 4.480 -0.013 0.000 0.260 158 M C 2.124 178.691 176.300 0.446 0.000 1.068 158 M CA 1.754 57.357 55.300 0.505 0.000 1.109 158 M CB -0.511 32.400 32.600 0.518 0.000 1.342 158 M HN 0.439 nan 8.290 nan 0.000 0.405 159 W N 1.136 122.617 121.300 0.301 0.000 2.358 159 W HA -0.188 4.464 4.660 -0.014 0.000 0.303 159 W C 1.752 178.366 176.519 0.159 0.000 1.208 159 W CA 1.817 59.304 57.345 0.236 0.000 1.274 159 W CB -0.371 29.267 29.460 0.296 0.000 1.138 159 W HN 0.182 nan 8.180 nan 0.000 0.515 160 T N 0.506 115.114 114.554 0.091 0.000 2.720 160 T HA -0.333 4.010 4.350 -0.013 0.000 0.268 160 T C 1.329 175.956 174.700 -0.123 0.000 1.037 160 T CA 2.153 64.222 62.100 -0.052 0.000 1.144 160 T CB -0.962 67.961 68.868 0.092 0.000 0.864 160 T HN 0.407 nan 8.240 nan 0.000 0.444 161 Y N 1.472 121.699 120.300 -0.121 0.000 2.133 161 Y HA -0.037 4.505 4.550 -0.013 0.000 0.287 161 Y C 2.322 178.032 175.900 -0.317 0.000 1.134 161 Y CA 1.202 59.192 58.100 -0.184 0.000 1.133 161 Y CB -0.505 37.866 38.460 -0.149 0.000 0.987 161 Y HN 0.083 nan 8.280 nan 0.000 0.502 162 M N 0.902 120.048 119.600 -0.757 0.000 2.108 162 M HA -0.216 4.256 4.480 -0.013 0.000 0.261 162 M C 2.362 178.225 176.300 -0.728 0.000 1.066 162 M CA 2.310 57.054 55.300 -0.927 0.000 1.107 162 M CB -0.445 31.881 32.600 -0.458 0.000 1.356 162 M HN 0.392 nan 8.290 nan 0.000 0.406 163 R N -0.737 119.306 120.500 -0.761 0.000 2.152 163 R HA -0.034 4.298 4.340 -0.013 0.000 0.232 163 R C 1.253 177.353 176.300 -0.333 0.000 1.117 163 R CA 1.684 57.418 56.100 -0.611 0.000 0.981 163 R CB -0.455 29.249 30.300 -0.994 0.000 0.870 163 R HN 0.152 nan 8.270 nan 0.000 0.451 164 S N 0.025 115.497 115.700 -0.379 0.000 2.559 164 S HA 0.343 4.805 4.470 -0.013 0.000 0.226 164 S C 0.370 174.803 174.600 -0.277 0.000 1.000 164 S CA -0.119 57.928 58.200 -0.255 0.000 0.948 164 S CB 1.002 64.086 63.200 -0.193 0.000 0.870 164 S HN 0.518 nan 8.310 nan 0.000 0.497 165 A N 2.184 124.729 122.820 -0.458 0.000 2.462 165 A HA 0.412 4.724 4.320 -0.013 0.000 0.243 165 A C 0.177 177.613 177.584 -0.248 0.000 1.076 165 A CA 0.239 52.004 52.037 -0.453 0.000 0.773 165 A CB 0.277 18.775 19.000 -0.837 0.000 1.010 165 A HN 0.189 nan 8.150 nan 0.000 0.493 166 E N 2.170 122.281 120.200 -0.148 0.000 2.224 166 E HA 0.441 4.784 4.350 -0.013 0.000 0.265 166 E C -2.171 174.394 176.600 -0.059 0.000 0.878 166 E CA -1.307 55.039 56.400 -0.089 0.000 0.759 166 E CB 1.428 31.091 29.700 -0.061 0.000 1.164 166 E HN 0.727 nan 8.360 nan 0.000 0.414 167 P HA 0.103 nan 4.420 nan 0.000 0.275 167 P C 0.086 177.330 177.300 -0.094 0.000 1.266 167 P CA -0.496 62.566 63.100 -0.062 0.000 0.793 167 P CB 0.560 32.229 31.700 -0.052 0.000 1.074 168 S N -0.683 114.972 115.700 -0.074 0.000 2.558 168 S HA 0.023 4.485 4.470 -0.013 0.000 0.293 168 S C 1.162 175.671 174.600 -0.151 0.000 1.292 168 S CA -0.256 57.895 58.200 -0.082 0.000 1.063 168 S CB -0.185 63.035 63.200 0.035 0.000 0.831 168 S HN 0.344 nan 8.310 nan 0.000 0.499 169 V N 3.276 122.986 119.914 -0.340 0.000 3.649 169 V HA 0.414 4.527 4.120 -0.013 0.000 0.275 169 V C 0.136 176.081 176.094 -0.249 0.000 1.281 169 V CA -0.080 62.051 62.300 -0.282 0.000 1.143 169 V CB -1.147 30.428 31.823 -0.412 0.000 0.892 169 V HN 0.610 nan 8.190 nan 0.000 0.441 170 F N 1.651 121.662 119.950 0.102 0.000 2.377 170 F HA 0.716 5.235 4.527 -0.014 0.000 0.328 170 F C 0.273 176.142 175.800 0.116 0.000 1.094 170 F CA -0.760 57.332 58.000 0.153 0.000 1.093 170 F CB 1.560 40.635 39.000 0.125 0.000 1.214 170 F HN 0.038 nan 8.300 nan 0.000 0.518 171 V N 0.395 120.523 119.914 0.357 0.000 3.040 171 V HA 0.587 4.700 4.120 -0.013 0.000 0.312 171 V C 0.500 176.717 176.094 0.206 0.000 1.115 171 V CA -1.055 61.362 62.300 0.196 0.000 0.998 171 V CB 2.260 34.134 31.823 0.086 0.000 1.042 171 V HN 0.796 nan 8.190 nan 0.000 0.433 172 R N 0.743 121.323 120.500 0.133 0.000 2.127 172 R HA 0.165 4.498 4.340 -0.013 0.000 0.217 172 R C 0.730 177.115 176.300 0.142 0.000 1.074 172 R CA 1.423 57.599 56.100 0.126 0.000 0.991 172 R CB 0.224 30.572 30.300 0.081 0.000 0.895 172 R HN 0.988 nan 8.270 nan 0.000 0.450 173 T N -4.185 110.447 114.554 0.129 0.000 2.896 173 T HA 0.220 4.562 4.350 -0.013 0.000 0.297 173 T C 0.845 175.637 174.700 0.152 0.000 1.108 173 T CA -0.755 61.431 62.100 0.144 0.000 1.004 173 T CB 2.164 71.088 68.868 0.093 0.000 1.159 173 T HN -0.154 nan 8.240 nan 0.000 0.499 174 T N 1.450 116.133 114.554 0.215 0.000 2.720 174 T HA -0.060 4.283 4.350 -0.013 0.000 0.268 174 T C 2.392 177.150 174.700 0.097 0.000 1.037 174 T CA 1.671 63.917 62.100 0.244 0.000 1.144 174 T CB -0.805 68.249 68.868 0.309 0.000 0.864 174 T HN 0.877 nan 8.240 nan 0.000 0.444 175 A N 1.216 124.087 122.820 0.086 0.000 1.978 175 A HA -0.158 4.155 4.320 -0.013 0.000 0.220 175 A C 2.205 179.777 177.584 -0.019 0.000 1.170 175 A CA 1.891 53.954 52.037 0.045 0.000 0.636 175 A CB -0.592 18.440 19.000 0.053 0.000 0.810 175 A HN 0.569 nan 8.150 nan 0.000 0.448 176 E N -0.792 119.386 120.200 -0.038 0.000 2.051 176 E HA -0.083 4.259 4.350 -0.013 0.000 0.192 176 E C 2.149 178.625 176.600 -0.205 0.000 0.991 176 E CA 0.969 57.317 56.400 -0.087 0.000 0.799 176 E CB -0.396 29.275 29.700 -0.049 0.000 0.748 176 E HN 0.551 nan 8.360 nan 0.000 0.449 177 G N 0.172 108.743 108.800 -0.383 0.000 2.446 177 G HA2 -0.264 3.688 3.960 -0.013 0.000 0.217 177 G HA3 -0.264 3.688 3.960 -0.013 0.000 0.217 177 G C 1.653 176.283 174.900 -0.450 0.000 1.168 177 G CA 1.085 45.666 45.100 -0.866 0.000 0.771 177 G HN 0.205 nan 8.290 nan 0.000 0.551 178 V N 1.594 121.368 119.914 -0.233 0.000 2.295 178 V HA -0.122 3.990 4.120 -0.013 0.000 0.246 178 V C 3.343 179.429 176.094 -0.013 0.000 1.049 178 V CA 1.979 64.266 62.300 -0.020 0.000 1.024 178 V CB -0.969 30.884 31.823 0.050 0.000 0.648 178 V HN 0.486 nan 8.190 nan 0.000 0.447 179 A N -0.012 122.780 122.820 -0.046 0.000 1.908 179 A HA -0.300 4.013 4.320 -0.013 0.000 0.218 179 A C 2.408 179.961 177.584 -0.052 0.000 1.181 179 A CA 2.344 54.357 52.037 -0.039 0.000 0.627 179 A CB -0.579 18.392 19.000 -0.048 0.000 0.818 179 A HN 0.497 nan 8.150 nan 0.000 0.445 180 R N -0.658 119.776 120.500 -0.111 0.000 2.075 180 R HA -0.057 4.275 4.340 -0.013 0.000 0.232 180 R C 1.991 178.300 176.300 0.015 0.000 1.126 180 R CA 1.482 57.482 56.100 -0.166 0.000 0.963 180 R CB -0.387 29.620 30.300 -0.488 0.000 0.858 180 R HN 0.304 nan 8.270 nan 0.000 0.435 181 V N 1.069 121.086 119.914 0.171 0.000 2.287 181 V HA -0.294 3.818 4.120 -0.013 0.000 0.248 181 V C 2.368 178.533 176.094 0.119 0.000 1.053 181 V CA 2.125 64.567 62.300 0.236 0.000 1.027 181 V CB -0.496 31.460 31.823 0.220 0.000 0.646 181 V HN 0.389 nan 8.190 nan 0.000 0.447 182 R N -0.191 120.351 120.500 0.070 0.000 2.092 182 R HA -0.100 4.232 4.340 -0.013 0.000 0.231 182 R C 2.163 178.482 176.300 0.032 0.000 1.119 182 R CA 1.227 57.354 56.100 0.045 0.000 0.970 182 R CB -0.183 30.134 30.300 0.029 0.000 0.864 182 R HN 0.472 nan 8.270 nan 0.000 0.440 183 K N -0.573 119.838 120.400 0.019 0.000 2.367 183 K HA 0.144 4.456 4.320 -0.013 0.000 0.194 183 K C 1.013 177.619 176.600 0.011 0.000 1.027 183 K CA 0.200 56.490 56.287 0.006 0.000 1.075 183 K CB 0.822 33.313 32.500 -0.015 0.000 0.845 183 K HN -0.065 nan 8.250 nan 0.000 0.529 184 S N 0.969 116.689 115.700 0.033 0.000 2.577 184 S HA 0.098 4.560 4.470 -0.013 0.000 0.219 184 S C -0.186 174.449 174.600 0.059 0.000 0.962 184 S CA -0.078 58.151 58.200 0.047 0.000 0.921 184 S CB 0.039 63.290 63.200 0.085 0.000 0.789 184 S HN 0.220 nan 8.310 nan 0.000 0.497 185 K N 0.350 120.780 120.400 0.050 0.000 3.129 185 K HA -0.211 4.102 4.320 -0.013 0.000 0.273 185 K C 0.796 177.426 176.600 0.050 0.000 1.123 185 K CA 0.299 56.611 56.287 0.042 0.000 0.800 185 K CB -2.205 30.313 32.500 0.031 0.000 1.238 185 K HN 0.618 nan 8.250 nan 0.000 0.492 186 G N -0.077 108.764 108.800 0.067 0.000 2.176 186 G HA2 -0.299 3.654 3.960 -0.013 0.000 0.253 186 G HA3 -0.299 3.654 3.960 -0.013 0.000 0.253 186 G C 0.541 175.488 174.900 0.078 0.000 0.979 186 G CA 0.459 45.598 45.100 0.066 0.000 0.641 186 G HN 0.194 nan 8.290 nan 0.000 0.530 187 K N -0.704 119.756 120.400 0.101 0.000 2.374 187 K HA 0.304 4.616 4.320 -0.013 0.000 0.196 187 K C -0.139 176.581 176.600 0.200 0.000 1.023 187 K CA -0.159 56.197 56.287 0.115 0.000 1.103 187 K CB 0.366 32.920 32.500 0.090 0.000 0.848 187 K HN 0.570 nan 8.250 nan 0.000 0.528 188 Y N 0.252 120.589 120.300 0.062 0.000 2.421 188 Y HA 0.493 5.036 4.550 -0.011 0.000 0.339 188 Y C -1.389 174.582 175.900 0.118 0.000 0.996 188 Y CA -1.274 56.880 58.100 0.090 0.000 1.046 188 Y CB 1.577 40.075 38.460 0.062 0.000 1.226 188 Y HN -0.021 nan 8.280 nan 0.000 0.445 189 A N 5.028 127.634 122.820 -0.356 0.000 2.337 189 A HA 0.634 4.947 4.320 -0.013 0.000 0.329 189 A C -2.378 174.957 177.584 -0.415 0.000 1.146 189 A CA -0.553 51.347 52.037 -0.229 0.000 0.800 189 A CB 0.796 19.728 19.000 -0.114 0.000 1.220 189 A HN 0.698 nan 8.150 nan 0.000 0.472 190 Y N 1.760 121.921 120.300 -0.231 0.000 2.364 190 Y HA 0.603 5.146 4.550 -0.012 0.000 0.340 190 Y C -1.004 174.901 175.900 0.008 0.000 0.975 190 Y CA -1.220 56.828 58.100 -0.088 0.000 1.089 190 Y CB 1.416 39.961 38.460 0.142 0.000 1.192 190 Y HN 0.552 nan 8.280 nan 0.000 0.454 191 L N 8.214 129.212 121.223 -0.375 0.000 2.255 191 L HA 0.551 4.884 4.340 -0.013 0.000 0.289 191 L C -0.645 175.918 176.870 -0.512 0.000 1.046 191 L CA -0.371 54.302 54.840 -0.279 0.000 0.816 191 L CB 0.462 42.500 42.059 -0.035 0.000 1.197 191 L HN 0.673 nan 8.230 nan 0.000 0.427 192 L N 0.012 121.031 121.223 -0.341 0.000 2.600 192 L HA 0.632 4.965 4.340 -0.013 0.000 0.257 192 L C -0.912 175.903 176.870 -0.091 0.000 1.048 192 L CA -1.075 53.612 54.840 -0.254 0.000 0.869 192 L CB 1.929 43.855 42.059 -0.222 0.000 1.482 192 L HN 0.315 nan 8.230 nan 0.000 0.408 193 E N 0.614 120.801 120.200 -0.022 0.000 2.373 193 E HA 0.102 4.444 4.350 -0.013 0.000 0.267 193 E C 0.883 177.520 176.600 0.062 0.000 1.032 193 E CA 0.428 56.826 56.400 -0.004 0.000 0.889 193 E CB 1.413 31.145 29.700 0.053 0.000 0.984 193 E HN 0.758 nan 8.360 nan 0.000 0.425 194 S N 1.770 117.472 115.700 0.005 0.000 2.387 194 S HA -0.277 4.186 4.470 -0.013 0.000 0.230 194 S C 1.986 176.670 174.600 0.140 0.000 1.035 194 S CA 1.915 60.138 58.200 0.037 0.000 1.014 194 S CB -0.917 62.262 63.200 -0.035 0.000 0.836 194 S HN 0.741 nan 8.310 nan 0.000 0.466 195 T N 0.679 115.338 114.554 0.175 0.000 2.635 195 T HA -0.135 4.207 4.350 -0.013 0.000 0.267 195 T C 1.766 176.831 174.700 0.608 0.000 1.040 195 T CA 1.745 64.069 62.100 0.373 0.000 1.156 195 T CB -0.670 68.462 68.868 0.440 0.000 0.863 195 T HN 0.302 nan 8.240 nan 0.000 0.430 196 M N 1.947 121.837 119.600 0.482 0.000 2.117 196 M HA 0.061 4.533 4.480 -0.013 0.000 0.262 196 M C 2.372 178.883 176.300 0.352 0.000 1.065 196 M CA 1.197 56.750 55.300 0.422 0.000 1.114 196 M CB -0.960 31.861 32.600 0.368 0.000 1.361 196 M HN 0.223 nan 8.290 nan 0.000 0.408 197 N N 0.497 119.363 118.700 0.277 0.000 2.043 197 N HA -0.180 4.552 4.740 -0.013 0.000 0.193 197 N C 1.528 177.168 175.510 0.217 0.000 1.037 197 N CA 1.677 54.854 53.050 0.212 0.000 0.851 197 N CB -0.093 38.480 38.487 0.143 0.000 1.027 197 N HN 0.472 nan 8.380 nan 0.000 0.422 198 E N -1.386 118.979 120.200 0.275 0.000 2.150 198 E HA -0.193 4.149 4.350 -0.013 0.000 0.193 198 E C 1.577 178.388 176.600 0.352 0.000 0.985 198 E CA 0.662 57.240 56.400 0.298 0.000 0.814 198 E CB -0.183 29.704 29.700 0.313 0.000 0.752 198 E HN 0.457 nan 8.360 nan 0.000 0.466 199 Y N 1.217 121.663 120.300 0.244 0.000 2.133 199 Y HA -0.187 4.352 4.550 -0.017 0.000 0.287 199 Y C 1.909 177.792 175.900 -0.029 0.000 1.134 199 Y CA 1.441 59.489 58.100 -0.087 0.000 1.133 199 Y CB -0.235 37.965 38.460 -0.433 0.000 0.987 199 Y HN -0.081 nan 8.280 nan 0.000 0.502 200 I N 0.469 121.019 120.570 -0.033 0.000 2.264 200 I HA -0.294 3.868 4.170 -0.013 0.000 0.248 200 I C 2.464 178.523 176.117 -0.097 0.000 1.111 200 I CA 1.862 63.106 61.300 -0.093 0.000 1.382 200 I CB -0.484 37.569 38.000 0.088 0.000 1.060 200 I HN 0.334 nan 8.210 nan 0.000 0.418 201 E N 0.652 120.842 120.200 -0.018 0.000 2.209 201 E HA -0.229 4.113 4.350 -0.013 0.000 0.196 201 E C 1.294 177.863 176.600 -0.052 0.000 0.993 201 E CA 0.906 57.304 56.400 -0.004 0.000 0.819 201 E CB 0.228 29.956 29.700 0.047 0.000 0.745 201 E HN 0.425 nan 8.360 nan 0.000 0.477 202 Q N 0.487 120.217 119.800 -0.118 0.000 2.201 202 Q HA 0.146 4.478 4.340 -0.013 0.000 0.217 202 Q C -0.471 175.391 176.000 -0.230 0.000 0.860 202 Q CA 0.113 55.830 55.803 -0.143 0.000 0.984 202 Q CB 0.686 29.365 28.738 -0.098 0.000 1.095 202 Q HN 0.022 nan 8.270 nan 0.000 0.477 203 R N 0.624 120.975 120.500 -0.248 0.000 2.637 203 R HA 0.402 4.735 4.340 -0.013 0.000 0.291 203 R C 0.067 176.297 176.300 -0.116 0.000 0.963 203 R CA -0.691 55.273 56.100 -0.227 0.000 0.901 203 R CB 1.449 31.565 30.300 -0.307 0.000 1.160 203 R HN -0.012 nan 8.270 nan 0.000 0.457 204 K N 2.717 123.067 120.400 -0.082 0.000 2.469 204 K HA 0.019 4.332 4.320 -0.013 0.000 0.274 204 K C -1.409 175.171 176.600 -0.033 0.000 0.983 204 K CA -0.752 55.507 56.287 -0.046 0.000 0.974 204 K CB 0.397 32.877 32.500 -0.033 0.000 0.913 204 K HN 0.306 nan 8.250 nan 0.000 0.493 205 P HA 0.128 nan 4.420 nan 0.000 0.249 205 P C -0.764 176.528 177.300 -0.014 0.000 1.544 205 P CA -0.132 62.960 63.100 -0.014 0.000 0.932 205 P CB -0.392 31.305 31.700 -0.005 0.000 1.524 206 c N 0.892 119.478 118.600 -0.024 0.000 4.350 206 c HA -0.117 4.445 4.570 -0.013 0.000 0.302 206 c C 1.100 175.188 174.090 -0.004 0.000 1.390 206 c CA 1.096 57.413 56.329 -0.020 0.000 2.016 206 c CB -3.002 39.495 42.510 -0.023 0.000 1.271 206 c HN 0.538 nan 8.230 nan 0.000 0.760 207 D N -0.549 119.853 120.400 0.003 0.000 2.469 207 D HA 0.171 4.803 4.640 -0.013 0.000 0.215 207 D C 0.494 176.810 176.300 0.026 0.000 1.154 207 D CA 0.773 54.781 54.000 0.014 0.000 0.832 207 D CB 0.060 40.870 40.800 0.016 0.000 1.008 207 D HN 0.685 nan 8.370 nan 0.000 0.506 208 T N -2.568 112.003 114.554 0.028 0.000 2.930 208 T HA 0.721 5.063 4.350 -0.013 0.000 0.290 208 T C -0.493 174.232 174.700 0.041 0.000 1.052 208 T CA -0.931 61.196 62.100 0.045 0.000 1.017 208 T CB 2.454 71.360 68.868 0.064 0.000 1.137 208 T HN 0.021 nan 8.240 nan 0.000 0.511 209 M N 1.427 121.057 119.600 0.050 0.000 2.371 209 M HA 0.478 4.950 4.480 -0.013 0.000 0.287 209 M C -1.224 175.105 176.300 0.050 0.000 1.149 209 M CA -0.673 54.654 55.300 0.044 0.000 0.929 209 M CB 2.270 34.889 32.600 0.033 0.000 1.683 209 M HN 0.859 nan 8.290 nan 0.000 0.470 210 K N 3.779 124.210 120.400 0.051 0.000 2.297 210 K HA 0.654 4.966 4.320 -0.013 0.000 0.286 210 K C -1.265 175.352 176.600 0.027 0.000 1.053 210 K CA -0.524 55.790 56.287 0.044 0.000 0.940 210 K CB 0.527 33.058 32.500 0.052 0.000 1.019 210 K HN 0.668 nan 8.250 nan 0.000 0.475 211 V N 0.865 120.790 119.914 0.017 0.000 2.823 211 V HA 0.887 4.999 4.120 -0.013 0.000 0.312 211 V C 0.155 176.250 176.094 0.002 0.000 1.072 211 V CA 0.046 62.350 62.300 0.008 0.000 0.937 211 V CB 0.783 32.608 31.823 0.003 0.000 1.013 211 V HN 1.099 nan 8.190 nan 0.000 0.430 212 G N 2.015 110.817 108.800 0.002 0.000 2.828 212 G HA2 0.330 4.282 3.960 -0.013 0.000 0.463 212 G HA3 0.330 4.282 3.960 -0.013 0.000 0.463 212 G C 0.223 175.124 174.900 0.001 0.000 1.394 212 G CA -0.070 45.031 45.100 0.003 0.000 0.862 212 G HN 2.123 nan 8.290 nan 0.000 0.540 213 G N -0.395 108.407 108.800 0.003 0.000 2.562 213 G HA2 0.507 4.460 3.960 -0.013 0.000 0.275 213 G HA3 0.507 4.460 3.960 -0.013 0.000 0.275 213 G C 0.189 175.079 174.900 -0.016 0.000 1.196 213 G CA -0.095 45.001 45.100 -0.006 0.000 0.908 213 G HN 0.849 nan 8.290 nan 0.000 0.524 214 N N -0.734 117.941 118.700 -0.041 0.000 2.508 214 N HA 0.104 4.836 4.740 -0.013 0.000 0.264 214 N C 1.120 176.582 175.510 -0.080 0.000 1.216 214 N CA -0.569 52.431 53.050 -0.083 0.000 0.943 214 N CB 1.521 39.938 38.487 -0.116 0.000 1.113 214 N HN 0.160 nan 8.380 nan 0.000 0.447 215 L N 0.355 121.478 121.223 -0.166 0.000 2.341 215 L HA 0.047 4.379 4.340 -0.013 0.000 0.214 215 L C 0.677 177.406 176.870 -0.235 0.000 1.115 215 L CA 1.157 55.886 54.840 -0.185 0.000 0.820 215 L CB -0.560 41.187 42.059 -0.521 0.000 0.944 215 L HN 0.676 nan 8.230 nan 0.000 0.452 216 D N -3.714 116.489 120.400 -0.328 0.000 2.759 216 D HA 0.410 5.042 4.640 -0.013 0.000 0.321 216 D C -0.845 175.328 176.300 -0.211 0.000 1.267 216 D CA -0.733 53.117 54.000 -0.250 0.000 0.933 216 D CB 1.457 42.032 40.800 -0.375 0.000 1.431 216 D HN -0.268 nan 8.370 nan 0.000 0.504 217 S N -1.014 114.584 115.700 -0.170 0.000 2.677 217 S HA 0.647 5.109 4.470 -0.013 0.000 0.283 217 S C -1.005 173.487 174.600 -0.181 0.000 1.159 217 S CA -0.653 57.445 58.200 -0.170 0.000 1.001 217 S CB 0.283 63.409 63.200 -0.124 0.000 1.032 217 S HN 0.732 nan 8.310 nan 0.000 0.487 218 K N 2.504 122.764 120.400 -0.234 0.000 2.210 218 K HA 0.826 5.138 4.320 -0.013 0.000 0.256 218 K C -0.353 176.045 176.600 -0.337 0.000 0.854 218 K CA -1.064 55.071 56.287 -0.254 0.000 0.706 218 K CB 0.579 32.932 32.500 -0.245 0.000 1.474 218 K HN 0.725 nan 8.250 nan 0.000 0.371 219 G N -0.413 108.154 108.800 -0.388 0.000 2.623 219 G HA2 0.530 4.482 3.960 -0.013 0.000 0.290 219 G HA3 0.530 4.482 3.960 -0.013 0.000 0.290 219 G C -2.074 172.527 174.900 -0.499 0.000 1.437 219 G CA -0.704 44.090 45.100 -0.509 0.000 0.798 219 G HN 0.283 nan 8.290 nan 0.000 0.488 220 Y N -0.225 119.777 120.300 -0.498 0.000 2.310 220 Y HA 0.678 5.223 4.550 -0.007 0.000 0.326 220 Y C 0.965 176.559 175.900 -0.510 0.000 1.151 220 Y CA -0.709 57.067 58.100 -0.540 0.000 1.195 220 Y CB 1.912 39.908 38.460 -0.772 0.000 1.210 220 Y HN 0.708 nan 8.280 nan 0.000 0.483 221 G N 2.027 110.892 108.800 0.107 0.000 2.533 221 G HA2 0.635 4.587 3.960 -0.013 0.000 0.304 221 G HA3 0.635 4.587 3.960 -0.013 0.000 0.304 221 G C -1.196 174.107 174.900 0.672 0.000 1.263 221 G CA -0.996 44.345 45.100 0.402 0.000 0.964 221 G HN 0.574 nan 8.290 nan 0.000 0.479 222 I N 1.219 122.116 120.570 0.544 0.000 2.496 222 I HA 0.412 4.574 4.170 -0.013 0.000 0.285 222 I C 0.740 176.960 176.117 0.171 0.000 1.080 222 I CA -0.179 61.294 61.300 0.288 0.000 1.404 222 I CB 1.418 39.497 38.000 0.133 0.000 1.403 222 I HN 0.488 nan 8.210 nan 0.000 0.539 223 A N 4.990 127.812 122.820 0.004 0.000 2.337 223 A HA 0.840 5.152 4.320 -0.013 0.000 0.329 223 A C -0.159 177.292 177.584 -0.222 0.000 1.146 223 A CA -0.430 51.446 52.037 -0.268 0.000 0.800 223 A CB 1.259 19.956 19.000 -0.505 0.000 1.220 223 A HN 0.728 nan 8.150 nan 0.000 0.472 224 T N -0.235 114.165 114.554 -0.256 0.000 2.906 224 T HA 0.762 5.104 4.350 -0.013 0.000 0.295 224 T C -3.195 171.365 174.700 -0.233 0.000 1.075 224 T CA -2.167 59.811 62.100 -0.203 0.000 1.005 224 T CB 1.513 70.294 68.868 -0.144 0.000 1.136 224 T HN 0.307 nan 8.240 nan 0.000 0.498 225 P HA 0.199 nan 4.420 nan 0.000 0.269 225 P C -0.389 176.809 177.300 -0.170 0.000 1.209 225 P CA -0.470 62.511 63.100 -0.199 0.000 0.776 225 P CB 0.358 31.962 31.700 -0.159 0.000 0.876 226 K N 2.041 122.337 120.400 -0.174 0.000 2.453 226 K HA 0.196 4.509 4.320 -0.013 0.000 0.280 226 K C 1.206 177.748 176.600 -0.096 0.000 1.045 226 K CA 1.176 57.382 56.287 -0.134 0.000 1.059 226 K CB -0.847 31.576 32.500 -0.128 0.000 0.901 226 K HN 0.786 nan 8.250 nan 0.000 0.475 227 G N 2.144 110.898 108.800 -0.077 0.000 2.176 227 G HA2 -0.303 3.650 3.960 -0.013 0.000 0.253 227 G HA3 -0.303 3.650 3.960 -0.013 0.000 0.253 227 G C 0.124 174.990 174.900 -0.056 0.000 0.979 227 G CA 0.374 45.440 45.100 -0.057 0.000 0.641 227 G HN 0.710 nan 8.290 nan 0.000 0.530 228 S N 0.467 116.124 115.700 -0.073 0.000 2.560 228 S HA 0.433 4.895 4.470 -0.013 0.000 0.284 228 S C 2.010 176.578 174.600 -0.055 0.000 1.327 228 S CA 0.971 59.128 58.200 -0.072 0.000 1.055 228 S CB 0.852 63.995 63.200 -0.096 0.000 0.868 228 S HN 1.555 nan 8.310 nan 0.000 0.506 229 S N 4.844 120.516 115.700 -0.047 0.000 2.474 229 S HA -0.037 4.425 4.470 -0.013 0.000 0.235 229 S C 1.710 176.296 174.600 -0.024 0.000 0.997 229 S CA 0.639 58.821 58.200 -0.029 0.000 0.949 229 S CB -0.534 62.653 63.200 -0.022 0.000 0.766 229 S HN 0.739 nan 8.310 nan 0.000 0.517 230 L N 1.241 122.435 121.223 -0.049 0.000 2.275 230 L HA 0.056 4.388 4.340 -0.013 0.000 0.215 230 L C 2.824 179.687 176.870 -0.011 0.000 1.119 230 L CA 0.795 55.610 54.840 -0.042 0.000 0.790 230 L CB -1.024 40.961 42.059 -0.124 0.000 0.919 230 L HN 0.532 nan 8.230 nan 0.000 0.443 231 G N -0.489 108.297 108.800 -0.024 0.000 2.446 231 G HA2 -0.269 3.683 3.960 -0.013 0.000 0.217 231 G HA3 -0.269 3.683 3.960 -0.013 0.000 0.217 231 G C 1.538 176.447 174.900 0.015 0.000 1.168 231 G CA 1.363 46.456 45.100 -0.011 0.000 0.771 231 G HN 0.260 nan 8.290 nan 0.000 0.551 232 T N 2.179 116.742 114.554 0.015 0.000 2.643 232 T HA -0.076 4.266 4.350 -0.013 0.000 0.264 232 T C 0.282 175.003 174.700 0.036 0.000 1.045 232 T CA 1.739 63.853 62.100 0.023 0.000 1.155 232 T CB -0.964 67.915 68.868 0.018 0.000 0.863 232 T HN 0.296 nan 8.240 nan 0.000 0.420 233 P HA 0.017 nan 4.420 nan 0.000 0.218 233 P C 1.628 178.972 177.300 0.073 0.000 1.149 233 P CA 0.726 63.865 63.100 0.064 0.000 0.817 233 P CB -0.265 31.488 31.700 0.089 0.000 0.785 234 V N 0.761 120.725 119.914 0.082 0.000 2.358 234 V HA -0.189 3.923 4.120 -0.013 0.000 0.246 234 V C 2.609 178.738 176.094 0.058 0.000 1.047 234 V CA 1.980 64.331 62.300 0.084 0.000 1.035 234 V CB -1.383 30.490 31.823 0.083 0.000 0.658 234 V HN 0.153 nan 8.190 nan 0.000 0.452 235 N N 0.322 119.054 118.700 0.054 0.000 2.120 235 N HA -0.098 4.634 4.740 -0.013 0.000 0.188 235 N C 1.759 177.291 175.510 0.036 0.000 1.024 235 N CA 1.511 54.593 53.050 0.054 0.000 0.852 235 N CB -0.264 38.253 38.487 0.051 0.000 1.003 235 N HN 0.424 nan 8.380 nan 0.000 0.424 236 L N 0.372 121.611 121.223 0.028 0.000 2.046 236 L HA -0.126 4.207 4.340 -0.013 0.000 0.208 236 L C 2.490 179.352 176.870 -0.013 0.000 1.077 236 L CA 1.254 56.102 54.840 0.012 0.000 0.747 236 L CB -0.587 41.483 42.059 0.018 0.000 0.896 236 L HN 0.112 nan 8.230 nan 0.000 0.432 237 A N -0.104 122.707 122.820 -0.015 0.000 1.877 237 A HA -0.155 4.157 4.320 -0.013 0.000 0.216 237 A C 2.371 179.895 177.584 -0.100 0.000 1.186 237 A CA 1.864 53.852 52.037 -0.081 0.000 0.620 237 A CB -0.872 18.108 19.000 -0.034 0.000 0.822 237 A HN 0.181 nan 8.150 nan 0.000 0.443 238 V N 0.257 120.158 119.914 -0.022 0.000 2.287 238 V HA -0.282 3.830 4.120 -0.013 0.000 0.248 238 V C 2.590 178.691 176.094 0.012 0.000 1.053 238 V CA 2.063 64.376 62.300 0.020 0.000 1.027 238 V CB -0.786 31.096 31.823 0.099 0.000 0.646 238 V HN 0.576 nan 8.190 nan 0.000 0.447 239 L N -0.346 120.881 121.223 0.006 0.000 2.046 239 L HA -0.218 4.114 4.340 -0.013 0.000 0.208 239 L C 2.594 179.447 176.870 -0.028 0.000 1.077 239 L CA 1.988 56.828 54.840 -0.001 0.000 0.747 239 L CB -0.671 41.390 42.059 0.003 0.000 0.896 239 L HN 0.323 nan 8.230 nan 0.000 0.432 240 K N 0.720 121.081 120.400 -0.064 0.000 2.026 240 K HA -0.172 4.140 4.320 -0.013 0.000 0.208 240 K C 2.185 178.712 176.600 -0.122 0.000 1.048 240 K CA 1.261 57.490 56.287 -0.098 0.000 0.929 240 K CB -0.070 32.340 32.500 -0.149 0.000 0.713 240 K HN 0.200 nan 8.250 nan 0.000 0.439 241 L N 0.504 121.628 121.223 -0.164 0.000 2.046 241 L HA -0.191 4.141 4.340 -0.013 0.000 0.208 241 L C 2.703 179.554 176.870 -0.033 0.000 1.077 241 L CA 1.335 56.100 54.840 -0.125 0.000 0.747 241 L CB -0.546 41.435 42.059 -0.129 0.000 0.896 241 L HN 0.303 nan 8.230 nan 0.000 0.432 242 S N 0.001 115.698 115.700 -0.005 0.000 2.353 242 S HA -0.241 4.221 4.470 -0.013 0.000 0.222 242 S C 1.856 176.460 174.600 0.006 0.000 1.035 242 S CA 1.751 59.964 58.200 0.022 0.000 1.025 242 S CB -0.157 63.060 63.200 0.029 0.000 0.902 242 S HN 0.458 nan 8.310 nan 0.000 0.440 243 E N 0.258 120.455 120.200 -0.007 0.000 2.150 243 E HA -0.114 4.228 4.350 -0.013 0.000 0.193 243 E C 2.274 178.871 176.600 -0.005 0.000 0.985 243 E CA 0.938 57.334 56.400 -0.006 0.000 0.814 243 E CB -0.133 29.561 29.700 -0.009 0.000 0.752 243 E HN 0.665 nan 8.360 nan 0.000 0.466 244 Q N -0.669 119.125 119.800 -0.010 0.000 2.472 244 Q HA -0.007 4.326 4.340 -0.013 0.000 0.208 244 Q C 1.126 177.131 176.000 0.009 0.000 0.958 244 Q CA 0.546 56.349 55.803 -0.001 0.000 0.932 244 Q CB 0.476 29.211 28.738 -0.004 0.000 1.007 244 Q HN 0.430 nan 8.270 nan 0.000 0.508 245 G N -0.165 108.642 108.800 0.011 0.000 2.179 245 G HA2 -0.292 3.660 3.960 -0.013 0.000 0.260 245 G HA3 -0.292 3.660 3.960 -0.013 0.000 0.260 245 G C 0.829 175.749 174.900 0.034 0.000 0.977 245 G CA 0.378 45.490 45.100 0.020 0.000 0.641 245 G HN 0.277 nan 8.290 nan 0.000 0.533 246 V N 0.911 120.843 119.914 0.029 0.000 2.358 246 V HA -0.117 3.995 4.120 -0.013 0.000 0.246 246 V C 2.920 179.051 176.094 0.062 0.000 1.047 246 V CA 2.263 64.585 62.300 0.036 0.000 1.035 246 V CB -0.478 31.355 31.823 0.016 0.000 0.658 246 V HN 0.505 nan 8.190 nan 0.000 0.452 247 L N -0.280 120.991 121.223 0.080 0.000 2.046 247 L HA -0.180 4.153 4.340 -0.013 0.000 0.208 247 L C 2.402 179.392 176.870 0.200 0.000 1.077 247 L CA 1.573 56.514 54.840 0.167 0.000 0.747 247 L CB -0.830 41.348 42.059 0.198 0.000 0.896 247 L HN 0.339 nan 8.230 nan 0.000 0.432 248 D N 0.209 120.680 120.400 0.117 0.000 2.117 248 D HA -0.200 4.432 4.640 -0.013 0.000 0.197 248 D C 2.104 178.470 176.300 0.110 0.000 0.987 248 D CA 1.185 55.237 54.000 0.088 0.000 0.829 248 D CB -0.033 40.790 40.800 0.038 0.000 0.961 248 D HN 0.243 nan 8.370 nan 0.000 0.460 249 K N 0.574 121.034 120.400 0.100 0.000 2.032 249 K HA -0.096 4.216 4.320 -0.013 0.000 0.209 249 K C 2.308 179.004 176.600 0.160 0.000 1.048 249 K CA 0.750 57.096 56.287 0.098 0.000 0.927 249 K CB -0.138 32.403 32.500 0.068 0.000 0.712 249 K HN 0.079 nan 8.250 nan 0.000 0.441 250 L N 0.651 121.999 121.223 0.210 0.000 2.083 250 L HA -0.178 4.154 4.340 -0.013 0.000 0.209 250 L C 2.542 179.807 176.870 0.658 0.000 1.083 250 L CA 1.140 56.190 54.840 0.350 0.000 0.752 250 L CB -0.365 41.763 42.059 0.116 0.000 0.899 250 L HN 0.176 nan 8.230 nan 0.000 0.433 251 K N 0.877 121.613 120.400 0.560 0.000 2.026 251 K HA -0.235 4.077 4.320 -0.013 0.000 0.208 251 K C 1.861 178.723 176.600 0.437 0.000 1.048 251 K CA 1.866 58.389 56.287 0.394 0.000 0.929 251 K CB -0.246 32.258 32.500 0.008 0.000 0.713 251 K HN 0.098 nan 8.250 nan 0.000 0.439 252 N N 0.595 119.464 118.700 0.282 0.000 2.069 252 N HA -0.219 4.514 4.740 -0.013 0.000 0.191 252 N C 1.564 177.246 175.510 0.285 0.000 1.031 252 N CA 1.804 55.010 53.050 0.259 0.000 0.852 252 N CB -0.120 38.444 38.487 0.128 0.000 1.018 252 N HN 0.286 nan 8.380 nan 0.000 0.423 253 K N -1.049 119.464 120.400 0.189 0.000 2.044 253 K HA -0.166 4.146 4.320 -0.013 0.000 0.210 253 K C 1.277 177.793 176.600 -0.140 0.000 1.049 253 K CA 1.766 58.012 56.287 -0.068 0.000 0.927 253 K CB -0.268 32.086 32.500 -0.242 0.000 0.713 253 K HN 0.356 nan 8.250 nan 0.000 0.443 254 W N -1.458 120.080 121.300 0.395 0.000 3.114 254 W HA 0.131 4.781 4.660 -0.017 0.000 0.279 254 W C 1.733 178.388 176.519 0.226 0.000 1.277 254 W CA -0.808 56.700 57.345 0.271 0.000 1.630 254 W CB 0.228 29.824 29.460 0.227 0.000 1.087 254 W HN 0.181 nan 8.180 nan 0.000 0.637 255 W N -2.080 119.441 121.300 0.369 0.000 3.103 255 W HA 0.009 4.666 4.660 -0.006 0.000 0.258 255 W C 2.037 178.712 176.519 0.261 0.000 1.001 255 W CA 0.517 58.080 57.345 0.364 0.000 1.940 255 W CB -1.059 28.571 29.460 0.283 0.000 1.116 255 W HN -0.222 nan 8.180 nan 0.000 0.600 256 Y N 1.849 122.371 120.300 0.369 0.000 2.301 256 Y HA -0.083 4.458 4.550 -0.016 0.000 0.295 256 Y C 1.968 177.937 175.900 0.116 0.000 1.119 256 Y CA 1.782 60.002 58.100 0.200 0.000 1.162 256 Y CB -0.544 38.009 38.460 0.155 0.000 1.046 256 Y HN -0.242 nan 8.280 nan 0.000 0.538 257 D N 0.400 120.950 120.400 0.250 0.000 2.178 257 D HA -0.133 4.499 4.640 -0.013 0.000 0.201 257 D C 1.456 177.733 176.300 -0.038 0.000 0.980 257 D CA 1.161 55.206 54.000 0.074 0.000 0.842 257 D CB -0.114 40.727 40.800 0.069 0.000 0.948 257 D HN 0.318 nan 8.370 nan 0.000 0.472 258 K N 0.780 121.191 120.400 0.017 0.000 2.487 258 K HA 0.100 4.412 4.320 -0.013 0.000 0.192 258 K C 0.907 177.473 176.600 -0.057 0.000 1.027 258 K CA -0.089 56.206 56.287 0.013 0.000 1.054 258 K CB 0.175 32.767 32.500 0.154 0.000 0.824 258 K HN 0.002 nan 8.250 nan 0.000 0.510 259 G N 1.504 110.226 108.800 -0.130 0.000 2.334 259 G HA2 -0.030 3.922 3.960 -0.013 0.000 0.261 259 G HA3 -0.030 3.922 3.960 -0.013 0.000 0.261 259 G C 0.162 174.973 174.900 -0.149 0.000 1.257 259 G CA -0.230 44.767 45.100 -0.171 0.000 0.935 259 G HN 0.225 nan 8.290 nan 0.000 0.480 260 E N 1.154 121.279 120.200 -0.126 0.000 2.498 260 E HA 0.055 4.398 4.350 -0.013 0.000 0.203 260 E C 0.583 177.136 176.600 -0.078 0.000 1.013 260 E CA -0.099 56.245 56.400 -0.093 0.000 0.927 260 E CB 0.625 30.274 29.700 -0.085 0.000 1.012 260 E HN 0.473 nan 8.360 nan 0.000 0.482 261 c N 1.016 119.567 118.600 -0.082 0.000 2.647 261 c HA 0.500 5.062 4.570 -0.013 0.000 0.296 261 c C 1.161 175.223 174.090 -0.048 0.000 1.403 261 c CA -0.108 56.187 56.329 -0.057 0.000 1.781 261 c CB -0.900 41.579 42.510 -0.050 0.000 2.464 261 c HN 0.629 nan 8.230 nan 0.000 0.559 262 G N 1.437 110.201 108.800 -0.061 0.000 2.527 262 G HA2 0.219 4.171 3.960 -0.013 0.000 0.227 262 G HA3 0.219 4.171 3.960 -0.013 0.000 0.227 262 G C -0.010 174.857 174.900 -0.056 0.000 1.291 262 G CA -0.073 44.998 45.100 -0.048 0.000 0.904 262 G HN 0.910 nan 8.290 nan 0.000 0.577 263 A N 0.000 122.810 122.820 -0.017 0.000 2.254 263 A HA 0.000 4.312 4.320 -0.013 0.000 0.244 263 A CA 0.000 52.047 52.037 0.017 0.000 0.836 263 A CB 0.000 19.024 19.000 0.040 0.000 0.831 263 A HN 0.000 nan 8.150 nan 0.000 0.486