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 3aca_1_B DATA FIRST_RESID 14 DATA SEQUENCE KQYIISEELI SEGKWVKLEK TTYMDPTGKT RTWESVKRTT RKEQTADGVA DATA SEQUENCE VIPVLQRTLH YECIVLVKQF RPPMGGYCIE FPAGLIDDGE TPEAAALREL DATA SEQUENCE EEETGYKGDI AECSPAVCMD PGLSNCTIHI VTVTINGDDA ENARPKPKPG DATA SEQUENCE DGEFVEVISL PKNDLLQRLD ALVAEEHLTV DARVYSYALA LKHAN 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 14 K HA 0.000 nan 4.320 nan 0.000 0.191 14 K C 0.000 176.673 176.600 0.122 0.000 0.988 14 K CA 0.000 56.346 56.287 0.098 0.000 0.838 14 K CB 0.000 32.534 32.500 0.057 0.000 1.064 15 Q N 0.621 120.466 119.800 0.075 0.000 2.230 15 Q HA 0.366 4.706 4.340 0.000 0.000 0.248 15 Q C -1.057 175.006 176.000 0.105 0.000 0.915 15 Q CA -0.634 55.177 55.803 0.013 0.000 0.900 15 Q CB 1.176 29.926 28.738 0.020 0.000 1.229 15 Q HN 0.226 nan 8.270 nan 0.000 0.439 16 Y N -1.989 118.356 120.300 0.076 0.000 2.689 16 Y HA 0.497 5.047 4.550 0.000 0.000 0.333 16 Y C -1.298 174.658 175.900 0.093 0.000 1.208 16 Y CA -1.579 56.552 58.100 0.052 0.000 1.055 16 Y CB 0.628 39.108 38.460 0.033 0.000 1.304 16 Y HN 0.335 nan 8.280 nan 0.000 0.455 17 I N 3.065 123.818 120.570 0.305 0.000 2.441 17 I HA 0.185 4.355 4.170 0.000 0.000 0.287 17 I C 0.708 177.015 176.117 0.316 0.000 1.049 17 I CA -0.025 61.413 61.300 0.229 0.000 1.381 17 I CB 0.892 38.971 38.000 0.133 0.000 1.409 17 I HN 0.873 nan 8.210 nan 0.000 0.523 18 I N 3.518 124.224 120.570 0.227 0.000 2.729 18 I HA -0.018 4.152 4.170 0.000 0.000 0.256 18 I C 0.752 176.951 176.117 0.137 0.000 1.115 18 I CA 0.619 62.046 61.300 0.211 0.000 1.446 18 I CB 0.383 38.462 38.000 0.133 0.000 1.176 18 I HN 0.755 nan 8.210 nan 0.000 0.446 19 S N -0.098 115.671 115.700 0.115 0.000 2.611 19 S HA 0.457 4.927 4.470 0.000 0.000 0.268 19 S C -1.327 173.326 174.600 0.089 0.000 1.156 19 S CA -0.923 57.329 58.200 0.087 0.000 0.817 19 S CB 2.247 65.488 63.200 0.069 0.000 1.122 19 S HN 0.126 nan 8.310 nan 0.000 0.466 20 E N 0.507 120.750 120.200 0.072 0.000 2.260 20 E HA 0.331 4.681 4.350 0.000 0.000 0.266 20 E C -1.518 175.116 176.600 0.057 0.000 0.887 20 E CA -0.414 56.029 56.400 0.072 0.000 0.777 20 E CB 2.355 32.095 29.700 0.067 0.000 1.205 20 E HN 0.713 nan 8.360 nan 0.000 0.414 21 E N 3.821 124.056 120.200 0.058 0.000 2.134 21 E HA 0.198 4.548 4.350 0.000 0.000 0.278 21 E C -0.819 175.806 176.600 0.042 0.000 0.959 21 E CA -0.918 55.509 56.400 0.044 0.000 0.783 21 E CB 1.007 30.732 29.700 0.040 0.000 1.095 21 E HN 0.308 nan 8.360 nan 0.000 0.399 22 L N 5.937 127.180 121.223 0.034 0.000 2.513 22 L HA 0.072 4.412 4.340 0.000 0.000 0.272 22 L C 0.234 177.120 176.870 0.027 0.000 1.187 22 L CA 0.846 55.705 54.840 0.030 0.000 0.895 22 L CB 0.380 42.453 42.059 0.023 0.000 1.147 22 L HN 0.786 nan 8.230 nan 0.000 0.483 23 I N 2.072 122.659 120.570 0.028 0.000 3.172 23 I HA 0.145 4.315 4.170 0.000 0.000 0.278 23 I C 0.430 176.559 176.117 0.020 0.000 1.174 23 I CA 0.468 61.782 61.300 0.023 0.000 1.445 23 I CB 0.239 38.253 38.000 0.023 0.000 1.175 23 I HN 0.707 nan 8.210 nan 0.000 0.447 24 S N 0.614 116.328 115.700 0.023 0.000 2.586 24 S HA 0.192 4.662 4.470 0.000 0.000 0.296 24 S C -1.343 173.272 174.600 0.025 0.000 1.120 24 S CA -0.660 57.552 58.200 0.021 0.000 0.927 24 S CB 1.073 64.286 63.200 0.021 0.000 1.114 24 S HN 0.245 nan 8.310 nan 0.000 0.453 25 E N 3.400 123.612 120.200 0.020 0.000 2.165 25 E HA 0.644 4.994 4.350 0.000 0.000 0.266 25 E C 0.359 176.968 176.600 0.016 0.000 0.889 25 E CA -0.648 55.763 56.400 0.018 0.000 0.756 25 E CB 1.340 31.045 29.700 0.008 0.000 1.131 25 E HN 0.722 nan 8.360 nan 0.000 0.411 26 G N 2.556 111.374 108.800 0.029 0.000 2.568 26 G HA2 0.094 4.054 3.960 0.000 0.000 0.293 26 G HA3 0.094 4.054 3.960 0.000 0.000 0.293 26 G C 0.366 175.258 174.900 -0.014 0.000 1.347 26 G CA -0.444 44.676 45.100 0.033 0.000 1.039 26 G HN 0.596 nan 8.290 nan 0.000 0.523 27 K N -1.472 118.896 120.400 -0.053 0.000 2.366 27 K HA 0.040 4.360 4.320 0.000 0.000 0.198 27 K C 1.224 177.535 176.600 -0.480 0.000 1.044 27 K CA 0.789 56.903 56.287 -0.289 0.000 0.973 27 K CB 0.025 32.297 32.500 -0.380 0.000 0.767 27 K HN 0.653 nan 8.250 nan 0.000 0.475 28 W N -0.787 120.520 121.300 0.012 0.000 3.283 28 W HA 0.201 4.861 4.660 0.000 0.000 0.235 28 W C -0.175 176.351 176.519 0.012 0.000 1.123 28 W CA -0.484 56.868 57.345 0.012 0.000 1.534 28 W CB 0.862 30.329 29.460 0.012 0.000 0.839 28 W HN -0.352 nan 8.180 nan 0.000 0.734 29 V N 1.841 121.889 119.914 0.223 0.000 2.876 29 V HA 0.438 4.558 4.120 0.000 0.000 0.312 29 V C -0.350 175.796 176.094 0.086 0.000 1.085 29 V CA -1.268 61.114 62.300 0.138 0.000 0.945 29 V CB 1.913 33.810 31.823 0.124 0.000 1.017 29 V HN -0.038 nan 8.190 nan 0.000 0.428 30 K N 3.032 123.472 120.400 0.066 0.000 2.385 30 K HA 0.883 5.203 4.320 0.000 0.000 0.248 30 K C -1.718 174.912 176.600 0.050 0.000 0.955 30 K CA -0.877 55.440 56.287 0.050 0.000 0.816 30 K CB 2.775 35.298 32.500 0.038 0.000 1.250 30 K HN 0.458 nan 8.250 nan 0.000 0.434 31 L N 1.617 122.866 121.223 0.044 0.000 2.341 31 L HA 0.481 4.821 4.340 0.000 0.000 0.278 31 L C -1.234 175.663 176.870 0.045 0.000 1.005 31 L CA 0.187 55.054 54.840 0.045 0.000 0.818 31 L CB 1.483 43.563 42.059 0.035 0.000 1.259 31 L HN 0.948 nan 8.230 nan 0.000 0.418 32 E N 3.025 123.260 120.200 0.058 0.000 2.390 32 E HA 0.374 4.724 4.350 0.000 0.000 0.277 32 E C -1.694 174.955 176.600 0.081 0.000 0.939 32 E CA -1.112 55.325 56.400 0.061 0.000 0.769 32 E CB 1.771 31.506 29.700 0.059 0.000 1.251 32 E HN 0.496 nan 8.360 nan 0.000 0.450 33 K N 1.422 121.868 120.400 0.077 0.000 2.234 33 K HA 0.272 4.592 4.320 0.000 0.000 0.277 33 K C -1.136 175.541 176.600 0.128 0.000 1.038 33 K CA -0.242 56.104 56.287 0.098 0.000 0.888 33 K CB 1.314 33.855 32.500 0.069 0.000 1.091 33 K HN 0.537 nan 8.250 nan 0.000 0.467 34 T N 3.387 118.057 114.554 0.194 0.000 2.756 34 T HA 0.182 4.532 4.350 0.000 0.000 0.290 34 T C -0.598 174.268 174.700 0.277 0.000 0.985 34 T CA -0.482 61.743 62.100 0.209 0.000 0.955 34 T CB 1.293 70.281 68.868 0.201 0.000 0.930 34 T HN 0.505 nan 8.240 nan 0.000 0.451 35 T N 4.754 119.428 114.554 0.199 0.000 2.806 35 T HA 0.547 4.897 4.350 0.000 0.000 0.290 35 T C -0.613 174.206 174.700 0.199 0.000 0.966 35 T CA -0.442 61.753 62.100 0.158 0.000 1.060 35 T CB 0.044 68.953 68.868 0.068 0.000 0.927 35 T HN 0.632 nan 8.240 nan 0.000 0.485 36 Y N 0.923 121.215 120.300 -0.013 0.000 2.615 36 Y HA 0.811 5.361 4.550 0.000 0.000 0.341 36 Y C -0.814 174.976 175.900 -0.184 0.000 1.089 36 Y CA -1.962 56.080 58.100 -0.095 0.000 1.049 36 Y CB 1.443 39.850 38.460 -0.089 0.000 1.296 36 Y HN 0.437 nan 8.280 nan 0.000 0.470 37 M N 4.087 123.484 119.600 -0.338 0.000 2.113 37 M HA 0.281 4.761 4.480 0.000 0.000 0.352 37 M C -1.034 175.118 176.300 -0.247 0.000 1.170 37 M CA -0.498 54.528 55.300 -0.457 0.000 1.053 37 M CB 0.400 32.481 32.600 -0.863 0.000 1.601 37 M HN 0.823 nan 8.290 nan 0.000 0.459 38 D N 5.450 125.733 120.400 -0.196 0.000 2.411 38 D HA 0.359 4.999 4.640 0.000 0.000 0.251 38 D C -2.225 174.045 176.300 -0.050 0.000 1.201 38 D CA -1.913 52.056 54.000 -0.051 0.000 0.996 38 D CB -0.086 40.687 40.800 -0.044 0.000 1.101 38 D HN 0.352 nan 8.370 nan 0.000 0.504 39 P HA -0.074 nan 4.420 nan 0.000 0.222 39 P C 1.086 178.382 177.300 -0.006 0.000 1.147 39 P CA 1.808 64.907 63.100 -0.001 0.000 0.790 39 P CB -0.133 31.573 31.700 0.011 0.000 0.780 40 T N -5.697 108.848 114.554 -0.016 0.000 3.113 40 T HA 0.280 4.630 4.350 0.000 0.000 0.256 40 T C 1.565 176.253 174.700 -0.021 0.000 1.131 40 T CA 0.598 62.689 62.100 -0.014 0.000 1.074 40 T CB -0.795 68.064 68.868 -0.015 0.000 0.944 40 T HN 0.217 nan 8.240 nan 0.000 0.516 41 G N 0.959 109.736 108.800 -0.038 0.000 2.157 41 G HA2 -0.247 3.713 3.960 0.000 0.000 0.239 41 G HA3 -0.247 3.713 3.960 0.000 0.000 0.239 41 G C -0.020 174.841 174.900 -0.065 0.000 0.982 41 G CA 0.123 45.198 45.100 -0.041 0.000 0.650 41 G HN 0.846 nan 8.290 nan 0.000 0.527 42 K N 1.238 121.590 120.400 -0.081 0.000 2.218 42 K HA 0.619 4.939 4.320 0.000 0.000 0.276 42 K C 0.272 176.773 176.600 -0.164 0.000 1.022 42 K CA 0.094 56.323 56.287 -0.097 0.000 0.946 42 K CB 0.630 33.083 32.500 -0.079 0.000 1.000 42 K HN -0.002 nan 8.250 nan 0.000 0.468 43 T N 4.954 119.415 114.554 -0.155 0.000 2.771 43 T HA 0.438 4.788 4.350 0.000 0.000 0.291 43 T C -0.504 174.043 174.700 -0.254 0.000 0.954 43 T CA -0.462 61.512 62.100 -0.210 0.000 1.045 43 T CB 0.323 69.115 68.868 -0.127 0.000 0.917 43 T HN 0.523 nan 8.240 nan 0.000 0.484 44 R N 1.121 121.346 120.500 -0.460 0.000 2.867 44 R HA 0.723 5.063 4.340 0.000 0.000 0.268 44 R C -0.087 176.015 176.300 -0.330 0.000 1.014 44 R CA -1.007 54.840 56.100 -0.422 0.000 0.946 44 R CB 1.808 31.793 30.300 -0.525 0.000 1.208 44 R HN 0.701 nan 8.270 nan 0.000 0.477 45 T N -2.760 111.803 114.554 0.014 0.000 2.927 45 T HA 0.629 4.979 4.350 0.000 0.000 0.286 45 T C -1.043 173.956 174.700 0.498 0.000 1.040 45 T CA -0.745 61.491 62.100 0.226 0.000 1.010 45 T CB 2.241 71.177 68.868 0.114 0.000 1.177 45 T HN 0.602 nan 8.240 nan 0.000 0.546 46 W N 0.426 121.837 121.300 0.185 0.000 3.818 46 W HA 0.305 4.965 4.660 -0.000 0.000 0.283 46 W C -1.853 174.704 176.519 0.064 0.000 1.265 46 W CA -0.506 56.913 57.345 0.124 0.000 1.226 46 W CB 1.508 31.024 29.460 0.094 0.000 1.281 46 W HN 0.935 nan 8.180 nan 0.000 0.539 47 E N 3.190 123.322 120.200 -0.113 0.000 2.089 47 E HA 0.354 4.704 4.350 0.000 0.000 0.284 47 E C -0.281 176.431 176.600 0.187 0.000 1.023 47 E CA 0.010 56.417 56.400 0.011 0.000 0.819 47 E CB 1.449 31.085 29.700 -0.106 0.000 1.076 47 E HN 0.119 nan 8.360 nan 0.000 0.396 48 S N 1.602 117.449 115.700 0.245 0.000 2.578 48 S HA 0.496 4.966 4.470 0.000 0.000 0.301 48 S C -0.300 174.377 174.600 0.129 0.000 1.091 48 S CA -0.791 57.551 58.200 0.237 0.000 1.032 48 S CB 1.846 65.165 63.200 0.199 0.000 1.064 48 S HN 0.202 nan 8.310 nan 0.000 0.508 49 V N 2.389 122.367 119.914 0.108 0.000 2.555 49 V HA 0.565 4.685 4.120 0.000 0.000 0.302 49 V C -0.359 175.773 176.094 0.062 0.000 1.038 49 V CA -0.610 61.736 62.300 0.075 0.000 0.887 49 V CB 1.666 33.529 31.823 0.067 0.000 0.991 49 V HN 0.768 nan 8.190 nan 0.000 0.434 50 K N 3.192 123.627 120.400 0.057 0.000 2.502 50 K HA 0.590 4.910 4.320 0.000 0.000 0.257 50 K C -0.962 175.674 176.600 0.060 0.000 0.938 50 K CA -0.994 55.323 56.287 0.051 0.000 0.819 50 K CB 2.932 35.458 32.500 0.044 0.000 1.333 50 K HN 0.525 nan 8.250 nan 0.000 0.434 51 R N 0.887 121.425 120.500 0.064 0.000 2.390 51 R HA 0.056 4.396 4.340 0.000 0.000 0.291 51 R C 1.022 177.362 176.300 0.067 0.000 1.070 51 R CA -0.013 56.139 56.100 0.087 0.000 1.014 51 R CB 0.589 30.950 30.300 0.102 0.000 1.007 51 R HN 0.775 nan 8.270 nan 0.000 0.466 52 T N -2.183 112.408 114.554 0.063 0.000 3.139 52 T HA -0.100 4.250 4.350 0.000 0.000 0.267 52 T C 0.828 175.529 174.700 0.001 0.000 1.164 52 T CA 0.620 62.730 62.100 0.016 0.000 1.075 52 T CB -0.430 68.423 68.868 -0.025 0.000 0.904 52 T HN 0.657 nan 8.240 nan 0.000 0.540 53 T N -0.635 113.937 114.554 0.029 0.000 2.912 53 T HA 0.727 5.077 4.350 0.000 0.000 0.326 53 T C -0.737 173.984 174.700 0.035 0.000 1.080 53 T CA -1.046 61.068 62.100 0.023 0.000 1.000 53 T CB 1.777 70.666 68.868 0.036 0.000 1.008 53 T HN 0.247 nan 8.240 nan 0.000 0.473 54 R N 2.102 122.615 120.500 0.023 0.000 2.795 54 R HA 0.805 5.145 4.340 0.000 0.000 0.275 54 R C -0.860 175.450 176.300 0.018 0.000 0.981 54 R CA -0.650 55.464 56.100 0.024 0.000 0.917 54 R CB 1.573 31.887 30.300 0.022 0.000 1.202 54 R HN 0.869 nan 8.270 nan 0.000 0.469 55 K N 0.013 120.424 120.400 0.020 0.000 2.491 55 K HA 0.223 4.543 4.320 0.000 0.000 0.275 55 K C -0.901 175.710 176.600 0.018 0.000 0.982 55 K CA -0.943 55.354 56.287 0.017 0.000 0.794 55 K CB 0.612 33.122 32.500 0.017 0.000 1.488 55 K HN 0.440 nan 8.250 nan 0.000 0.360 56 E N 1.352 121.562 120.200 0.016 0.000 2.422 56 E HA 0.033 4.383 4.350 0.000 0.000 0.267 56 E C -0.605 176.009 176.600 0.023 0.000 1.466 56 E CA -0.052 56.359 56.400 0.017 0.000 1.767 56 E CB 0.127 29.834 29.700 0.013 0.000 1.471 56 E HN 0.283 nan 8.360 nan 0.000 0.446 57 Q N -0.734 119.084 119.800 0.031 0.000 2.171 57 Q HA 0.113 4.453 4.340 0.000 0.000 0.217 57 Q C 0.995 177.032 176.000 0.061 0.000 0.995 57 Q CA -0.108 55.721 55.803 0.044 0.000 0.979 57 Q CB 1.276 30.044 28.738 0.050 0.000 1.152 57 Q HN 0.112 nan 8.270 nan 0.000 0.525 58 T N -1.505 113.109 114.554 0.101 0.000 3.057 58 T HA 0.406 4.756 4.350 0.000 0.000 0.254 58 T C -0.292 174.520 174.700 0.186 0.000 1.094 58 T CA 0.665 62.870 62.100 0.175 0.000 1.088 58 T CB 0.162 69.182 68.868 0.252 0.000 0.934 58 T HN 0.567 nan 8.240 nan 0.000 0.497 59 A N -0.190 122.714 122.820 0.140 0.000 2.544 59 A HA 0.532 4.852 4.320 0.000 0.000 0.291 59 A C -0.247 177.375 177.584 0.062 0.000 1.055 59 A CA -0.286 51.778 52.037 0.044 0.000 0.651 59 A CB -0.011 18.949 19.000 -0.067 0.000 1.296 59 A HN 0.049 nan 8.150 nan 0.000 0.431 60 D N -0.186 120.232 120.400 0.031 0.000 2.097 60 D HA 0.294 4.934 4.640 0.000 0.000 0.197 60 D C 1.108 177.441 176.300 0.055 0.000 0.984 60 D CA 2.516 56.541 54.000 0.042 0.000 0.826 60 D CB 0.105 40.924 40.800 0.031 0.000 0.973 60 D HN 0.962 nan 8.370 nan 0.000 0.460 61 G N -1.231 107.603 108.800 0.057 0.000 2.706 61 G HA2 0.531 4.491 3.960 0.000 0.000 0.307 61 G HA3 0.531 4.491 3.960 0.000 0.000 0.307 61 G C -1.428 173.520 174.900 0.080 0.000 1.307 61 G CA -0.107 45.031 45.100 0.063 0.000 0.790 61 G HN 0.139 nan 8.290 nan 0.000 0.503 62 V N -3.177 116.776 119.914 0.065 0.000 2.962 62 V HA 0.962 5.082 4.120 0.000 0.000 0.313 62 V C -0.180 175.940 176.094 0.043 0.000 1.099 62 V CA -0.657 61.684 62.300 0.067 0.000 0.971 62 V CB 1.350 33.206 31.823 0.055 0.000 1.028 62 V HN 1.967 nan 8.190 nan 0.000 0.430 63 A N 2.736 125.573 122.820 0.028 0.000 2.343 63 A HA 0.873 5.193 4.320 0.000 0.000 0.316 63 A C -0.764 176.778 177.584 -0.070 0.000 1.104 63 A CA -0.691 51.359 52.037 0.020 0.000 0.768 63 A CB 1.751 20.787 19.000 0.061 0.000 1.213 63 A HN 1.373 nan 8.150 nan 0.000 0.456 64 V N 3.549 123.420 119.914 -0.072 0.000 2.398 64 V HA 0.335 4.455 4.120 0.000 0.000 0.286 64 V C -0.105 175.789 176.094 -0.335 0.000 1.026 64 V CA -0.194 62.013 62.300 -0.154 0.000 0.868 64 V CB 1.343 33.129 31.823 -0.062 0.000 0.982 64 V HN 0.732 nan 8.190 nan 0.000 0.443 65 I N 7.294 127.555 120.570 -0.515 0.000 2.276 65 I HA 0.284 4.454 4.170 0.000 0.000 0.290 65 I C -2.405 173.530 176.117 -0.303 0.000 1.109 65 I CA -1.643 59.248 61.300 -0.680 0.000 1.229 65 I CB 1.231 38.694 38.000 -0.895 0.000 1.452 65 I HN 0.422 nan 8.210 nan 0.000 0.497 66 P HA 0.170 nan 4.420 nan 0.000 0.291 66 P C -0.436 176.797 177.300 -0.111 0.000 1.340 66 P CA -0.254 62.777 63.100 -0.116 0.000 0.799 66 P CB 1.102 32.755 31.700 -0.080 0.000 0.917 67 V N 5.626 125.478 119.914 -0.102 0.000 2.304 67 V HA 0.125 4.245 4.120 0.000 0.000 0.269 67 V C 0.416 176.450 176.094 -0.100 0.000 1.036 67 V CA -0.724 61.534 62.300 -0.069 0.000 0.840 67 V CB 0.816 32.623 31.823 -0.027 0.000 1.036 67 V HN 0.398 nan 8.190 nan 0.000 0.466 68 L N 6.073 127.216 121.223 -0.134 0.000 2.385 68 L HA 0.322 4.663 4.340 0.000 0.000 0.281 68 L C 0.169 176.992 176.870 -0.078 0.000 1.106 68 L CA 0.715 55.450 54.840 -0.175 0.000 0.856 68 L CB 0.425 42.336 42.059 -0.246 0.000 1.186 68 L HN 0.672 nan 8.230 nan 0.000 0.453 69 Q N 5.867 125.630 119.800 -0.062 0.000 2.333 69 Q HA 0.615 4.955 4.340 0.000 0.000 0.265 69 Q C -0.913 175.076 176.000 -0.018 0.000 0.989 69 Q CA -0.506 55.286 55.803 -0.018 0.000 0.842 69 Q CB 1.890 30.623 28.738 -0.008 0.000 1.262 69 Q HN 0.577 nan 8.270 nan 0.000 0.451 70 R N 0.690 121.192 120.500 0.002 0.000 2.686 70 R HA 0.359 4.699 4.340 0.000 0.000 0.283 70 R C -0.631 175.720 176.300 0.085 0.000 0.978 70 R CA -0.727 55.370 56.100 -0.005 0.000 0.897 70 R CB 2.094 32.303 30.300 -0.153 0.000 1.192 70 R HN 0.450 nan 8.270 nan 0.000 0.457 71 T N 2.732 117.337 114.554 0.085 0.000 2.928 71 T HA 0.116 4.466 4.350 0.000 0.000 0.305 71 T C 1.101 175.893 174.700 0.152 0.000 1.035 71 T CA 0.387 62.541 62.100 0.089 0.000 1.145 71 T CB 0.028 68.929 68.868 0.054 0.000 0.963 71 T HN 0.643 nan 8.240 nan 0.000 0.545 72 L N 1.932 123.177 121.223 0.038 0.000 4.696 72 L HA -0.200 4.140 4.340 0.000 0.000 0.425 72 L C -0.247 176.471 176.870 -0.253 0.000 1.115 72 L CA 0.597 55.384 54.840 -0.088 0.000 0.996 72 L CB -2.479 39.519 42.059 -0.102 0.000 2.077 72 L HN 0.777 nan 8.230 nan 0.000 0.792 73 H N -2.447 116.561 119.070 -0.104 0.000 2.731 73 H HA 0.569 5.125 4.556 0.000 0.000 0.368 73 H C -0.297 174.967 175.328 -0.106 0.000 1.168 73 H CA -0.438 55.538 56.048 -0.120 0.000 1.181 73 H CB 0.885 30.629 29.762 -0.031 0.000 1.743 73 H HN -0.036 nan 8.280 nan 0.000 0.547 74 Y N 0.756 121.127 120.300 0.118 0.000 2.480 74 Y HA 0.008 4.558 4.550 -0.000 0.000 0.338 74 Y C 0.945 176.888 175.900 0.071 0.000 1.220 74 Y CA 0.090 58.232 58.100 0.069 0.000 1.430 74 Y CB 0.467 38.956 38.460 0.049 0.000 1.311 74 Y HN 0.477 nan 8.280 nan 0.000 0.575 75 E N 1.276 121.612 120.200 0.226 0.000 2.383 75 E HA 0.171 4.521 4.350 0.000 0.000 0.264 75 E C -1.025 175.638 176.600 0.104 0.000 1.050 75 E CA -0.250 56.224 56.400 0.123 0.000 0.896 75 E CB 0.632 30.386 29.700 0.091 0.000 0.982 75 E HN 0.462 nan 8.360 nan 0.000 0.424 76 C N 2.807 122.138 119.300 0.052 0.000 2.561 76 C HA 0.487 4.948 4.460 0.000 0.000 0.319 76 C C -0.421 174.573 174.990 0.008 0.000 1.198 76 C CA -0.825 58.212 59.018 0.032 0.000 1.665 76 C CB 0.699 28.451 27.740 0.020 0.000 2.258 76 C HN 0.572 nan 8.230 nan 0.000 0.493 77 I N 3.098 123.683 120.570 0.026 0.000 2.321 77 I HA 0.274 4.444 4.170 0.000 0.000 0.291 77 I C -0.075 176.053 176.117 0.019 0.000 0.998 77 I CA -0.179 61.139 61.300 0.031 0.000 1.227 77 I CB 1.205 39.256 38.000 0.086 0.000 1.368 77 I HN 0.322 nan 8.210 nan 0.000 0.466 78 V N 7.891 127.804 119.914 -0.001 0.000 2.408 78 V HA 0.338 4.458 4.120 0.000 0.000 0.267 78 V C 0.438 176.574 176.094 0.071 0.000 1.047 78 V CA -0.270 62.040 62.300 0.017 0.000 0.937 78 V CB 0.904 32.706 31.823 -0.034 0.000 0.999 78 V HN 0.464 nan 8.190 nan 0.000 0.472 79 L N 5.432 126.688 121.223 0.055 0.000 2.303 79 L HA 0.835 5.175 4.340 0.000 0.000 0.266 79 L C -0.365 176.532 176.870 0.046 0.000 1.011 79 L CA -1.105 53.757 54.840 0.036 0.000 0.818 79 L CB 2.254 44.291 42.059 -0.036 0.000 1.326 79 L HN 0.529 nan 8.230 nan 0.000 0.435 80 V N -1.081 118.854 119.914 0.036 0.000 2.680 80 V HA 0.622 4.742 4.120 0.000 0.000 0.309 80 V C -0.805 175.316 176.094 0.045 0.000 1.052 80 V CA -0.821 61.510 62.300 0.051 0.000 0.908 80 V CB 1.687 33.546 31.823 0.061 0.000 1.001 80 V HN 0.767 nan 8.190 nan 0.000 0.431 81 K N 3.639 124.083 120.400 0.074 0.000 2.345 81 K HA 0.729 5.049 4.320 0.000 0.000 0.255 81 K C -0.889 175.824 176.600 0.188 0.000 0.934 81 K CA -0.439 55.914 56.287 0.110 0.000 0.801 81 K CB 1.768 34.325 32.500 0.094 0.000 1.137 81 K HN 1.091 nan 8.250 nan 0.000 0.424 82 Q N 3.085 123.013 119.800 0.214 0.000 2.522 82 Q HA 0.264 4.604 4.340 0.000 0.000 0.285 82 Q C -1.426 174.581 176.000 0.011 0.000 0.982 82 Q CA -0.990 54.940 55.803 0.211 0.000 0.805 82 Q CB 0.887 29.698 28.738 0.121 0.000 1.457 82 Q HN 0.488 nan 8.270 nan 0.000 0.394 83 F N 2.027 121.724 119.950 -0.422 0.000 2.504 83 F HA 0.357 4.884 4.527 0.000 0.000 0.369 83 F C -0.463 175.153 175.800 -0.307 0.000 1.082 83 F CA -0.100 57.459 58.000 -0.735 0.000 1.216 83 F CB 0.676 39.176 39.000 -0.834 0.000 1.108 83 F HN 0.386 nan 8.300 nan 0.000 0.554 84 R N 7.901 127.850 120.500 -0.918 0.000 2.310 84 R HA 0.234 4.574 4.340 0.000 0.000 0.316 84 R C -2.059 173.739 176.300 -0.838 0.000 1.004 84 R CA -2.021 53.703 56.100 -0.627 0.000 0.900 84 R CB 1.002 31.086 30.300 -0.360 0.000 1.152 84 R HN 0.402 nan 8.270 nan 0.000 0.513 85 P HA -0.148 nan 4.420 nan 0.000 0.217 85 P C -1.275 175.879 177.300 -0.243 0.000 1.158 85 P CA 1.469 64.371 63.100 -0.330 0.000 0.887 85 P CB -0.333 31.324 31.700 -0.071 0.000 0.792 86 P HA -0.090 nan 4.420 nan 0.000 0.216 86 P C 1.517 178.733 177.300 -0.140 0.000 1.150 86 P CA 1.464 64.485 63.100 -0.130 0.000 0.837 86 P CB -0.496 31.139 31.700 -0.109 0.000 0.786 87 M N -2.590 116.882 119.600 -0.213 0.000 2.506 87 M HA 0.196 4.676 4.480 0.000 0.000 0.260 87 M C 1.300 177.500 176.300 -0.167 0.000 1.104 87 M CA 1.136 56.332 55.300 -0.173 0.000 1.112 87 M CB -1.365 31.119 32.600 -0.192 0.000 1.401 87 M HN 0.114 nan 8.290 nan 0.000 0.473 88 G N 1.341 109.970 108.800 -0.285 0.000 2.225 88 G HA2 -0.160 3.800 3.960 0.000 0.000 0.267 88 G HA3 -0.160 3.800 3.960 0.000 0.000 0.267 88 G C 0.392 175.271 174.900 -0.036 0.000 1.024 88 G CA 0.381 45.399 45.100 -0.137 0.000 0.784 88 G HN 0.770 nan 8.290 nan 0.000 0.507 89 G N -2.193 106.403 108.800 -0.340 0.000 2.548 89 G HA2 0.590 4.550 3.960 0.000 0.000 0.301 89 G HA3 0.590 4.550 3.960 0.000 0.000 0.301 89 G C -1.100 173.648 174.900 -0.253 0.000 1.349 89 G CA -0.891 44.188 45.100 -0.035 0.000 0.792 89 G HN 0.375 nan 8.290 nan 0.000 0.481 90 Y N -0.719 119.561 120.300 -0.034 0.000 2.299 90 Y HA 0.560 5.110 4.550 0.000 0.000 0.326 90 Y C 0.808 176.636 175.900 -0.119 0.000 1.164 90 Y CA -0.230 57.848 58.100 -0.037 0.000 1.234 90 Y CB 1.443 39.919 38.460 0.026 0.000 1.219 90 Y HN 0.505 nan 8.280 nan 0.000 0.497 91 C N 4.120 123.440 119.300 0.033 0.000 2.707 91 C HA 0.568 5.028 4.460 0.000 0.000 0.313 91 C C -0.640 174.349 174.990 -0.000 0.000 1.209 91 C CA -1.072 57.930 59.018 -0.025 0.000 1.635 91 C CB 1.231 28.926 27.740 -0.075 0.000 2.206 91 C HN 0.514 nan 8.230 nan 0.000 0.485 92 I N 2.908 123.459 120.570 -0.032 0.000 2.330 92 I HA 0.455 4.625 4.170 0.000 0.000 0.289 92 I C 0.086 176.141 176.117 -0.103 0.000 1.001 92 I CA 0.171 61.443 61.300 -0.048 0.000 1.193 92 I CB 0.618 38.586 38.000 -0.052 0.000 1.345 92 I HN 0.810 nan 8.210 nan 0.000 0.461 93 E N 4.744 124.883 120.200 -0.102 0.000 2.416 93 E HA 0.511 4.861 4.350 0.000 0.000 0.273 93 E C -1.136 175.380 176.600 -0.141 0.000 0.935 93 E CA -0.789 55.523 56.400 -0.146 0.000 0.784 93 E CB 1.985 31.657 29.700 -0.048 0.000 1.301 93 E HN 0.191 nan 8.360 nan 0.000 0.454 94 F N 1.406 121.341 119.950 -0.025 0.000 2.506 94 F HA 0.167 4.693 4.527 -0.000 0.000 0.351 94 F C -1.722 174.065 175.800 -0.023 0.000 1.136 94 F CA -1.659 56.314 58.000 -0.044 0.000 1.298 94 F CB 0.212 39.171 39.000 -0.069 0.000 1.145 94 F HN 0.113 nan 8.300 nan 0.000 0.593 95 P HA 0.153 nan 4.420 nan 0.000 0.264 95 P C -1.092 176.263 177.300 0.092 0.000 1.183 95 P CA 0.260 63.424 63.100 0.107 0.000 0.763 95 P CB 0.646 32.398 31.700 0.086 0.000 0.807 96 A N 2.139 124.997 122.820 0.064 0.000 2.612 96 A HA 0.885 5.205 4.320 0.000 0.000 0.293 96 A C -0.590 177.013 177.584 0.032 0.000 1.075 96 A CA -0.053 52.015 52.037 0.051 0.000 0.680 96 A CB 1.779 20.816 19.000 0.061 0.000 1.279 96 A HN 0.667 nan 8.150 nan 0.000 0.411 97 G N -0.640 108.177 108.800 0.030 0.000 2.451 97 G HA2 0.546 4.506 3.960 0.000 0.000 0.292 97 G HA3 0.546 4.506 3.960 0.000 0.000 0.292 97 G C -1.352 173.566 174.900 0.031 0.000 1.427 97 G CA -0.810 44.304 45.100 0.024 0.000 0.792 97 G HN 0.824 nan 8.290 nan 0.000 0.498 98 L N 0.255 121.498 121.223 0.033 0.000 2.436 98 L HA 0.464 4.804 4.340 0.000 0.000 0.265 98 L C 0.321 177.215 176.870 0.041 0.000 1.168 98 L CA -0.558 54.308 54.840 0.044 0.000 0.815 98 L CB 0.952 43.044 42.059 0.055 0.000 1.109 98 L HN 0.318 nan 8.230 nan 0.000 0.462 99 I N 1.197 121.796 120.570 0.047 0.000 2.396 99 I HA 0.130 4.300 4.170 0.000 0.000 0.292 99 I C -0.158 175.979 176.117 0.034 0.000 0.999 99 I CA -0.464 60.859 61.300 0.039 0.000 1.310 99 I CB 1.121 39.151 38.000 0.049 0.000 1.404 99 I HN 0.515 nan 8.210 nan 0.000 0.496 100 D N 4.346 124.761 120.400 0.024 0.000 2.387 100 D HA 0.184 4.825 4.640 0.000 0.000 0.251 100 D C -0.648 175.662 176.300 0.017 0.000 1.141 100 D CA -0.329 53.684 54.000 0.022 0.000 0.987 100 D CB 0.681 41.491 40.800 0.017 0.000 1.116 100 D HN 0.351 nan 8.370 nan 0.000 0.491 101 D N -0.727 119.682 120.400 0.016 0.000 2.458 101 D HA 0.367 5.007 4.640 0.000 0.000 0.243 101 D C 1.416 177.720 176.300 0.007 0.000 1.146 101 D CA 0.867 54.874 54.000 0.012 0.000 0.877 101 D CB 0.459 41.266 40.800 0.011 0.000 1.176 101 D HN 0.562 nan 8.370 nan 0.000 0.461 102 G N 2.008 110.811 108.800 0.005 0.000 2.196 102 G HA2 -0.357 3.603 3.960 0.000 0.000 0.268 102 G HA3 -0.357 3.603 3.960 0.000 0.000 0.268 102 G C 0.370 175.267 174.900 -0.005 0.000 0.975 102 G CA 0.456 45.556 45.100 0.000 0.000 0.648 102 G HN 0.607 nan 8.290 nan 0.000 0.538 103 E N 1.563 121.761 120.200 -0.003 0.000 2.227 103 E HA 0.493 4.843 4.350 0.000 0.000 0.282 103 E C 1.167 177.754 176.600 -0.022 0.000 1.015 103 E CA 0.078 56.472 56.400 -0.010 0.000 0.823 103 E CB 0.530 30.228 29.700 -0.003 0.000 1.081 103 E HN 0.375 nan 8.360 nan 0.000 0.396 104 T N 1.738 116.271 114.554 -0.035 0.000 2.860 104 T HA 0.150 4.500 4.350 0.000 0.000 0.299 104 T C -1.883 172.767 174.700 -0.084 0.000 1.045 104 T CA -1.387 60.674 62.100 -0.065 0.000 1.071 104 T CB 1.028 69.857 68.868 -0.065 0.000 0.985 104 T HN 0.290 nan 8.240 nan 0.000 0.537 105 P HA -0.035 nan 4.420 nan 0.000 0.216 105 P C 1.304 178.541 177.300 -0.106 0.000 1.153 105 P CA 0.968 63.961 63.100 -0.178 0.000 0.848 105 P CB 0.042 31.451 31.700 -0.485 0.000 0.787 106 E N -0.294 119.842 120.200 -0.106 0.000 2.110 106 E HA -0.145 4.205 4.350 0.000 0.000 0.193 106 E C 2.125 178.699 176.600 -0.044 0.000 0.988 106 E CA 1.571 57.931 56.400 -0.067 0.000 0.804 106 E CB -1.023 28.640 29.700 -0.061 0.000 0.745 106 E HN 0.154 nan 8.360 nan 0.000 0.458 107 A N 0.908 123.703 122.820 -0.041 0.000 1.898 107 A HA -0.029 4.291 4.320 0.000 0.000 0.216 107 A C 2.363 179.937 177.584 -0.017 0.000 1.181 107 A CA 1.659 53.681 52.037 -0.025 0.000 0.620 107 A CB -0.806 18.180 19.000 -0.023 0.000 0.819 107 A HN 0.288 nan 8.150 nan 0.000 0.442 108 A N -0.166 122.644 122.820 -0.017 0.000 1.972 108 A HA 0.186 4.506 4.320 0.000 0.000 0.219 108 A C 2.450 180.033 177.584 -0.002 0.000 1.169 108 A CA 1.967 54.002 52.037 -0.004 0.000 0.635 108 A CB -0.881 18.121 19.000 0.003 0.000 0.810 108 A HN 0.964 nan 8.150 nan 0.000 0.446 109 A N 0.023 122.837 122.820 -0.010 0.000 1.858 109 A HA -0.038 4.282 4.320 0.000 0.000 0.216 109 A C 2.154 179.735 177.584 -0.005 0.000 1.190 109 A CA 1.473 53.504 52.037 -0.011 0.000 0.617 109 A CB -0.675 18.310 19.000 -0.026 0.000 0.827 109 A HN 0.461 nan 8.150 nan 0.000 0.443 110 L N -0.959 120.260 121.223 -0.007 0.000 2.046 110 L HA -0.201 4.139 4.340 0.000 0.000 0.208 110 L C 2.835 179.711 176.870 0.010 0.000 1.077 110 L CA 1.889 56.730 54.840 0.002 0.000 0.747 110 L CB -0.549 41.509 42.059 -0.002 0.000 0.896 110 L HN 0.512 nan 8.230 nan 0.000 0.432 111 R N 0.469 120.972 120.500 0.005 0.000 2.066 111 R HA -0.224 4.116 4.340 0.000 0.000 0.232 111 R C 2.254 178.560 176.300 0.011 0.000 1.131 111 R CA 1.764 57.868 56.100 0.007 0.000 0.955 111 R CB -0.095 30.208 30.300 0.004 0.000 0.851 111 R HN 0.159 nan 8.270 nan 0.000 0.432 112 E N 0.708 120.915 120.200 0.013 0.000 2.077 112 E HA -0.194 4.156 4.350 0.000 0.000 0.193 112 E C 1.852 178.468 176.600 0.026 0.000 0.989 112 E CA 1.164 57.575 56.400 0.017 0.000 0.800 112 E CB -0.337 29.374 29.700 0.018 0.000 0.746 112 E HN 0.317 nan 8.360 nan 0.000 0.452 113 L N 1.109 122.351 121.223 0.031 0.000 2.017 113 L HA -0.142 4.198 4.340 0.000 0.000 0.208 113 L C 2.265 179.175 176.870 0.067 0.000 1.073 113 L CA 2.449 57.321 54.840 0.054 0.000 0.745 113 L CB -0.741 41.347 42.059 0.049 0.000 0.894 113 L HN 0.296 nan 8.230 nan 0.000 0.432 114 E N -0.685 119.544 120.200 0.048 0.000 2.077 114 E HA -0.244 4.106 4.350 0.000 0.000 0.193 114 E C 1.975 178.583 176.600 0.013 0.000 0.989 114 E CA 1.438 57.859 56.400 0.034 0.000 0.800 114 E CB -0.114 29.598 29.700 0.021 0.000 0.746 114 E HN 0.662 nan 8.360 nan 0.000 0.452 115 E N 0.181 120.387 120.200 0.010 0.000 2.077 115 E HA -0.191 4.159 4.350 0.000 0.000 0.193 115 E C 2.062 178.661 176.600 -0.002 0.000 0.989 115 E CA 1.327 57.726 56.400 -0.002 0.000 0.800 115 E CB 0.011 29.709 29.700 -0.003 0.000 0.746 115 E HN 0.385 nan 8.360 nan 0.000 0.452 116 E N -0.537 119.673 120.200 0.016 0.000 2.190 116 E HA -0.066 4.284 4.350 0.000 0.000 0.191 116 E C 1.965 178.586 176.600 0.035 0.000 0.978 116 E CA 1.479 57.893 56.400 0.024 0.000 0.839 116 E CB 0.298 30.021 29.700 0.038 0.000 0.787 116 E HN 0.277 nan 8.360 nan 0.000 0.473 117 T N -4.275 110.310 114.554 0.052 0.000 2.955 117 T HA 0.305 4.655 4.350 0.000 0.000 0.251 117 T C 1.574 176.226 174.700 -0.080 0.000 1.002 117 T CA 0.557 62.697 62.100 0.065 0.000 0.970 117 T CB 1.008 70.034 68.868 0.263 0.000 1.091 117 T HN 0.226 nan 8.240 nan 0.000 0.495 118 G N 0.645 109.409 108.800 -0.059 0.000 2.199 118 G HA2 -0.247 3.713 3.960 0.000 0.000 0.254 118 G HA3 -0.247 3.713 3.960 0.000 0.000 0.254 118 G C -0.154 174.660 174.900 -0.143 0.000 0.982 118 G CA 0.092 45.116 45.100 -0.127 0.000 0.632 118 G HN 0.607 nan 8.290 nan 0.000 0.529 119 Y N 1.110 121.408 120.300 -0.003 0.000 2.359 119 Y HA 0.505 5.056 4.550 0.000 0.000 0.330 119 Y C 1.106 177.002 175.900 -0.007 0.000 1.143 119 Y CA 0.075 58.172 58.100 -0.005 0.000 1.318 119 Y CB 0.862 39.320 38.460 -0.003 0.000 1.234 119 Y HN 0.018 nan 8.280 nan 0.000 0.522 120 K N 2.784 123.288 120.400 0.173 0.000 2.389 120 K HA 0.502 4.822 4.320 0.000 0.000 0.261 120 K C 0.155 176.801 176.600 0.076 0.000 1.014 120 K CA -0.407 55.934 56.287 0.090 0.000 0.920 120 K CB 1.082 33.613 32.500 0.052 0.000 1.149 120 K HN 0.866 nan 8.250 nan 0.000 0.444 121 G N 1.629 110.458 108.800 0.049 0.000 2.820 121 G HA2 0.369 4.329 3.960 0.000 0.000 0.291 121 G HA3 0.369 4.329 3.960 0.000 0.000 0.291 121 G C -1.000 173.902 174.900 0.003 0.000 1.323 121 G CA -0.496 44.614 45.100 0.017 0.000 1.055 121 G HN 0.441 nan 8.290 nan 0.000 0.520 122 D N 0.057 120.452 120.400 -0.009 0.000 2.481 122 D HA 0.266 4.906 4.640 0.000 0.000 0.244 122 D C 0.048 176.336 176.300 -0.020 0.000 1.057 122 D CA -0.366 53.627 54.000 -0.011 0.000 0.848 122 D CB 2.409 43.203 40.800 -0.009 0.000 1.388 122 D HN 0.016 nan 8.370 nan 0.000 0.475 123 I N 1.745 122.303 120.570 -0.021 0.000 2.668 123 I HA -0.015 4.155 4.170 0.000 0.000 0.285 123 I C 1.274 177.377 176.117 -0.024 0.000 1.168 123 I CA 0.365 61.649 61.300 -0.027 0.000 1.424 123 I CB 0.604 38.587 38.000 -0.028 0.000 1.377 123 I HN 0.514 nan 8.210 nan 0.000 0.560 124 A N 6.701 129.504 122.820 -0.028 0.000 1.944 124 A HA 0.170 4.490 4.320 0.000 0.000 0.207 124 A C 0.518 178.091 177.584 -0.019 0.000 1.265 124 A CA 0.434 52.459 52.037 -0.021 0.000 0.712 124 A CB 0.329 19.316 19.000 -0.022 0.000 0.915 124 A HN 0.812 nan 8.150 nan 0.000 0.470 125 E N -2.713 117.473 120.200 -0.024 0.000 2.429 125 E HA 0.504 4.854 4.350 0.000 0.000 0.280 125 E C -1.626 174.960 176.600 -0.023 0.000 1.068 125 E CA -0.922 55.467 56.400 -0.018 0.000 0.837 125 E CB 0.973 30.668 29.700 -0.008 0.000 1.357 125 E HN 0.284 nan 8.360 nan 0.000 0.455 126 C N 1.672 120.965 119.300 -0.012 0.000 2.608 126 C HA 0.691 5.151 4.460 0.000 0.000 0.325 126 C C -0.236 174.778 174.990 0.040 0.000 1.147 126 C CA 0.167 59.184 59.018 -0.001 0.000 1.359 126 C CB 1.046 28.765 27.740 -0.035 0.000 1.912 126 C HN 0.802 nan 8.230 nan 0.000 0.466 127 S N 6.535 122.283 115.700 0.079 0.000 2.632 127 S HA 0.721 5.191 4.470 0.000 0.000 0.267 127 S C -2.396 172.327 174.600 0.205 0.000 1.276 127 S CA -0.631 57.627 58.200 0.095 0.000 0.998 127 S CB 0.978 64.211 63.200 0.054 0.000 0.953 127 S HN 0.782 nan 8.310 nan 0.000 0.547 128 P HA 0.229 nan 4.420 nan 0.000 0.274 128 P C -0.549 176.682 177.300 -0.115 0.000 1.260 128 P CA -0.412 62.753 63.100 0.108 0.000 0.793 128 P CB 0.092 31.816 31.700 0.040 0.000 1.048 129 A N 0.538 123.172 122.820 -0.311 0.000 2.522 129 A HA 0.383 4.703 4.320 0.000 0.000 0.256 129 A C 0.486 177.941 177.584 -0.215 0.000 1.086 129 A CA -0.119 51.625 52.037 -0.488 0.000 0.763 129 A CB -0.884 17.905 19.000 -0.351 0.000 1.024 129 A HN 0.390 nan 8.150 nan 0.000 0.502 130 V N 0.906 120.711 119.914 -0.183 0.000 2.715 130 V HA 0.662 4.782 4.120 0.000 0.000 0.310 130 V C 0.278 176.331 176.094 -0.069 0.000 1.054 130 V CA -1.063 61.184 62.300 -0.089 0.000 0.928 130 V CB 0.587 32.380 31.823 -0.050 0.000 1.007 130 V HN 1.281 nan 8.190 nan 0.000 0.437 131 C N 4.564 123.837 119.300 -0.046 0.000 2.527 131 C HA 0.535 4.995 4.460 0.000 0.000 0.396 131 C C 1.518 176.499 174.990 -0.015 0.000 1.289 131 C CA -0.698 58.299 59.018 -0.034 0.000 2.047 131 C CB 0.385 28.102 27.740 -0.038 0.000 2.568 131 C HN 0.942 nan 8.230 nan 0.000 0.573 132 M N 1.319 120.914 119.600 -0.008 0.000 2.287 132 M HA 0.104 4.584 4.480 0.000 0.000 0.266 132 M C 0.474 176.781 176.300 0.012 0.000 1.079 132 M CA 1.495 56.799 55.300 0.007 0.000 1.146 132 M CB -0.749 31.857 32.600 0.009 0.000 1.374 132 M HN 0.941 nan 8.290 nan 0.000 0.435 133 D N -0.547 119.858 120.400 0.009 0.000 3.117 133 D HA 0.156 4.796 4.640 0.000 0.000 0.241 133 D C -2.142 174.167 176.300 0.014 0.000 1.385 133 D CA -0.911 53.100 54.000 0.017 0.000 0.855 133 D CB 0.851 41.667 40.800 0.027 0.000 1.498 133 D HN -0.034 nan 8.370 nan 0.000 0.584 134 P HA -0.052 nan 4.420 nan 0.000 0.219 134 P C 1.310 178.574 177.300 -0.060 0.000 1.146 134 P CA 0.801 63.871 63.100 -0.049 0.000 0.808 134 P CB 0.290 31.949 31.700 -0.069 0.000 0.779 135 G N -1.152 107.656 108.800 0.014 0.000 2.813 135 G HA2 0.004 3.964 3.960 0.000 0.000 0.209 135 G HA3 0.004 3.964 3.960 0.000 0.000 0.209 135 G C 1.234 176.311 174.900 0.295 0.000 1.150 135 G CA 0.172 45.346 45.100 0.123 0.000 0.785 135 G HN 0.269 nan 8.290 nan 0.000 0.535 136 L N -0.144 121.183 121.223 0.172 0.000 2.638 136 L HA 0.435 4.775 4.340 0.000 0.000 0.195 136 L C 0.989 177.941 176.870 0.137 0.000 1.065 136 L CA 1.230 56.179 54.840 0.182 0.000 0.859 136 L CB 0.494 42.616 42.059 0.106 0.000 1.269 136 L HN 0.156 nan 8.230 nan 0.000 0.484 137 S N -1.096 114.647 115.700 0.072 0.000 2.740 137 S HA 0.373 4.843 4.470 0.000 0.000 0.300 137 S C 0.009 174.617 174.600 0.012 0.000 1.147 137 S CA -0.086 58.143 58.200 0.048 0.000 0.871 137 S CB 0.982 64.207 63.200 0.043 0.000 1.173 137 S HN 0.341 nan 8.310 nan 0.000 0.510 138 N N -0.672 118.034 118.700 0.010 0.000 2.230 138 N HA 0.120 4.860 4.740 0.000 0.000 0.202 138 N C -0.217 175.289 175.510 -0.005 0.000 1.119 138 N CA -0.247 52.798 53.050 -0.008 0.000 0.851 138 N CB -1.010 37.474 38.487 -0.004 0.000 0.990 138 N HN 0.497 nan 8.380 nan 0.000 0.497 139 C N 1.953 121.256 119.300 0.004 0.000 2.634 139 C HA 0.410 4.870 4.460 0.000 0.000 0.418 139 C C 1.085 176.068 174.990 -0.012 0.000 1.373 139 C CA -0.269 58.751 59.018 0.005 0.000 1.756 139 C CB -0.990 26.759 27.740 0.014 0.000 2.589 139 C HN 0.575 nan 8.230 nan 0.000 0.602 140 T N 1.991 116.533 114.554 -0.021 0.000 2.906 140 T HA 0.844 5.194 4.350 0.000 0.000 0.295 140 T C -0.706 173.960 174.700 -0.057 0.000 1.075 140 T CA -0.674 61.395 62.100 -0.052 0.000 1.005 140 T CB 1.538 70.358 68.868 -0.080 0.000 1.136 140 T HN 0.829 nan 8.240 nan 0.000 0.498 141 I N -1.971 118.542 120.570 -0.095 0.000 3.191 141 I HA 0.595 4.765 4.170 0.000 0.000 0.313 141 I C -1.328 174.679 176.117 -0.183 0.000 1.193 141 I CA -1.363 59.892 61.300 -0.075 0.000 0.968 141 I CB 2.393 40.390 38.000 -0.006 0.000 1.262 141 I HN 0.637 nan 8.210 nan 0.000 0.456 142 H N 3.556 122.623 119.070 -0.005 0.000 2.504 142 H HA 0.531 5.087 4.556 0.000 0.000 0.322 142 H C -0.722 174.587 175.328 -0.031 0.000 1.055 142 H CA -0.395 55.645 56.048 -0.015 0.000 1.231 142 H CB 2.251 32.003 29.762 -0.016 0.000 1.417 142 H HN 0.442 nan 8.280 nan 0.000 0.472 143 I N 4.417 125.020 120.570 0.055 0.000 2.322 143 I HA 0.052 4.222 4.170 0.000 0.000 0.292 143 I C 0.038 176.132 176.117 -0.038 0.000 1.060 143 I CA -0.445 60.839 61.300 -0.027 0.000 1.309 143 I CB 0.678 38.644 38.000 -0.057 0.000 1.415 143 I HN 0.112 nan 8.210 nan 0.000 0.492 144 V N 5.418 125.287 119.914 -0.075 0.000 2.347 144 V HA 0.222 4.342 4.120 0.000 0.000 0.280 144 V C 0.374 176.389 176.094 -0.131 0.000 1.021 144 V CA -0.554 61.701 62.300 -0.075 0.000 0.847 144 V CB 1.410 33.201 31.823 -0.052 0.000 0.990 144 V HN 0.673 nan 8.190 nan 0.000 0.444 145 T N 5.104 119.591 114.554 -0.110 0.000 2.761 145 T HA 0.468 4.818 4.350 0.000 0.000 0.296 145 T C -0.141 174.506 174.700 -0.088 0.000 0.934 145 T CA -0.101 61.925 62.100 -0.123 0.000 1.091 145 T CB 0.949 69.771 68.868 -0.076 0.000 0.896 145 T HN 0.392 nan 8.240 nan 0.000 0.515 146 V N 4.401 124.256 119.914 -0.099 0.000 2.531 146 V HA 0.465 4.585 4.120 0.000 0.000 0.301 146 V C 0.496 176.550 176.094 -0.068 0.000 1.034 146 V CA -1.099 61.159 62.300 -0.069 0.000 0.865 146 V CB 2.002 33.788 31.823 -0.062 0.000 0.995 146 V HN 1.049 nan 8.190 nan 0.000 0.424 147 T N 3.226 117.751 114.554 -0.049 0.000 2.845 147 T HA 0.770 5.120 4.350 0.000 0.000 0.288 147 T C -0.481 174.188 174.700 -0.051 0.000 0.980 147 T CA -0.410 61.661 62.100 -0.048 0.000 1.071 147 T CB 1.039 69.890 68.868 -0.028 0.000 0.941 147 T HN 0.387 nan 8.240 nan 0.000 0.487 148 I N 3.284 123.807 120.570 -0.078 0.000 2.382 148 I HA 0.266 4.436 4.170 0.000 0.000 0.286 148 I C 0.190 176.273 176.117 -0.056 0.000 1.002 148 I CA -0.986 60.266 61.300 -0.080 0.000 1.135 148 I CB 1.417 39.296 38.000 -0.202 0.000 1.288 148 I HN 0.618 nan 8.210 nan 0.000 0.448 149 N N 5.203 123.894 118.700 -0.015 0.000 2.434 149 N HA 0.074 4.814 4.740 0.000 0.000 0.273 149 N C 1.099 176.616 175.510 0.011 0.000 1.210 149 N CA 0.043 53.091 53.050 -0.003 0.000 0.992 149 N CB 1.130 39.621 38.487 0.007 0.000 1.355 149 N HN 0.814 nan 8.380 nan 0.000 0.495 150 G N 1.911 110.706 108.800 -0.008 0.000 2.679 150 G HA2 -0.146 3.814 3.960 0.000 0.000 0.212 150 G HA3 -0.146 3.814 3.960 0.000 0.000 0.212 150 G C 0.764 175.668 174.900 0.007 0.000 1.137 150 G CA 0.135 45.242 45.100 0.012 0.000 0.787 150 G HN 0.518 nan 8.290 nan 0.000 0.534 151 D N -0.065 120.336 120.400 0.001 0.000 2.366 151 D HA 0.022 4.663 4.640 0.000 0.000 0.205 151 D C 0.458 176.765 176.300 0.011 0.000 1.022 151 D CA -0.047 53.954 54.000 0.001 0.000 0.868 151 D CB 0.299 41.101 40.800 0.003 0.000 0.953 151 D HN 0.195 nan 8.370 nan 0.000 0.514 152 D N 0.511 120.922 120.400 0.018 0.000 2.414 152 D HA 0.104 4.744 4.640 0.000 0.000 0.242 152 D C 1.215 177.527 176.300 0.021 0.000 1.129 152 D CA -0.088 53.924 54.000 0.019 0.000 0.885 152 D CB 1.700 42.513 40.800 0.022 0.000 1.198 152 D HN -0.042 nan 8.370 nan 0.000 0.437 153 A N 4.516 127.344 122.820 0.014 0.000 1.948 153 A HA -0.241 4.079 4.320 0.000 0.000 0.220 153 A C 1.879 179.469 177.584 0.010 0.000 1.177 153 A CA 1.723 53.765 52.037 0.009 0.000 0.636 153 A CB -0.491 18.513 19.000 0.005 0.000 0.815 153 A HN 0.814 nan 8.150 nan 0.000 0.449 154 E N -0.124 120.085 120.200 0.014 0.000 2.097 154 E HA -0.189 4.161 4.350 0.000 0.000 0.196 154 E C 0.674 177.284 176.600 0.017 0.000 1.000 154 E CA 1.260 57.668 56.400 0.014 0.000 0.804 154 E CB -0.195 29.518 29.700 0.022 0.000 0.740 154 E HN 0.560 nan 8.360 nan 0.000 0.454 155 N N -0.410 118.318 118.700 0.047 0.000 2.251 155 N HA 0.145 4.885 4.740 0.000 0.000 0.217 155 N C 0.747 176.293 175.510 0.060 0.000 1.124 155 N CA 0.317 53.420 53.050 0.089 0.000 0.843 155 N CB 0.845 39.462 38.487 0.217 0.000 1.024 155 N HN 0.088 nan 8.380 nan 0.000 0.501 156 A N 0.918 123.749 122.820 0.017 0.000 1.872 156 A HA 0.029 4.349 4.320 0.000 0.000 0.214 156 A C 1.134 178.704 177.584 -0.022 0.000 1.187 156 A CA 1.052 53.093 52.037 0.006 0.000 0.614 156 A CB 0.122 19.121 19.000 -0.000 0.000 0.826 156 A HN 0.143 nan 8.150 nan 0.000 0.442 157 R N 0.115 120.584 120.500 -0.050 0.000 2.585 157 R HA 0.318 4.658 4.340 0.000 0.000 0.278 157 R C -2.951 173.271 176.300 -0.131 0.000 1.663 157 R CA -1.605 54.448 56.100 -0.078 0.000 1.592 157 R CB 0.782 31.052 30.300 -0.050 0.000 1.200 157 R HN 0.201 nan 8.270 nan 0.000 0.611 158 P HA -0.025 nan 4.420 nan 0.000 0.264 158 P C -0.797 176.367 177.300 -0.226 0.000 1.193 158 P CA 0.007 62.895 63.100 -0.353 0.000 0.763 158 P CB 0.653 31.852 31.700 -0.835 0.000 0.810 159 K N 4.622 124.927 120.400 -0.158 0.000 2.464 159 K HA 0.360 4.680 4.320 0.000 0.000 0.252 159 K C -2.570 173.980 176.600 -0.083 0.000 1.000 159 K CA -2.138 54.088 56.287 -0.100 0.000 0.951 159 K CB 0.785 33.244 32.500 -0.068 0.000 1.183 159 K HN 0.255 nan 8.250 nan 0.000 0.445 160 P HA -0.013 nan 4.420 nan 0.000 0.267 160 P C -1.260 176.016 177.300 -0.039 0.000 1.205 160 P CA -0.081 62.988 63.100 -0.050 0.000 0.765 160 P CB 0.429 32.107 31.700 -0.037 0.000 0.828 161 K N 3.126 123.506 120.400 -0.034 0.000 2.499 161 K HA 0.430 4.750 4.320 0.000 0.000 0.215 161 K C -2.843 173.732 176.600 -0.040 0.000 1.041 161 K CA -1.894 54.373 56.287 -0.034 0.000 1.031 161 K CB 0.337 32.821 32.500 -0.028 0.000 1.479 161 K HN 0.180 nan 8.250 nan 0.000 0.518 162 P HA 0.118 nan 4.420 nan 0.000 0.275 162 P C 0.259 177.501 177.300 -0.097 0.000 1.228 162 P CA -0.097 62.953 63.100 -0.083 0.000 0.786 162 P CB 1.087 32.718 31.700 -0.116 0.000 0.927 163 G N 0.814 109.553 108.800 -0.101 0.000 2.580 163 G HA2 0.228 4.188 3.960 0.000 0.000 0.278 163 G HA3 0.228 4.188 3.960 0.000 0.000 0.278 163 G C -0.639 174.171 174.900 -0.149 0.000 1.212 163 G CA -0.354 44.689 45.100 -0.094 0.000 0.939 163 G HN 0.488 nan 8.290 nan 0.000 0.513 164 D N -1.283 119.051 120.400 -0.111 0.000 2.455 164 D HA 0.362 5.002 4.640 0.000 0.000 0.241 164 D C 1.484 177.685 176.300 -0.165 0.000 1.138 164 D CA 1.616 55.541 54.000 -0.125 0.000 0.877 164 D CB 0.386 41.157 40.800 -0.049 0.000 1.187 164 D HN 0.997 nan 8.370 nan 0.000 0.451 165 G N 2.962 111.610 108.800 -0.254 0.000 2.155 165 G HA2 -0.299 3.661 3.960 0.000 0.000 0.257 165 G HA3 -0.299 3.661 3.960 0.000 0.000 0.257 165 G C 0.033 174.745 174.900 -0.314 0.000 0.983 165 G CA 0.349 45.346 45.100 -0.171 0.000 0.676 165 G HN 0.593 nan 8.290 nan 0.000 0.528 166 E N -0.282 119.594 120.200 -0.541 0.000 2.073 166 E HA 0.517 4.868 4.350 0.000 0.000 0.269 166 E C -0.864 175.413 176.600 -0.540 0.000 0.917 166 E CA -0.600 55.585 56.400 -0.357 0.000 0.757 166 E CB 0.461 30.044 29.700 -0.195 0.000 1.111 166 E HN 0.247 nan 8.360 nan 0.000 0.410 167 F N 2.494 122.463 119.950 0.030 0.000 2.359 167 F HA 0.298 4.825 4.527 0.000 0.000 0.369 167 F C -0.298 175.543 175.800 0.070 0.000 1.084 167 F CA -0.883 57.146 58.000 0.049 0.000 1.096 167 F CB 0.924 39.959 39.000 0.058 0.000 1.335 167 F HN 0.088 nan 8.300 nan 0.000 0.457 168 V N 2.340 122.349 119.914 0.159 0.000 2.487 168 V HA 0.332 4.452 4.120 0.000 0.000 0.298 168 V C -0.275 175.887 176.094 0.113 0.000 1.028 168 V CA -0.950 61.426 62.300 0.126 0.000 0.860 168 V CB 1.874 33.738 31.823 0.069 0.000 0.991 168 V HN 0.663 nan 8.190 nan 0.000 0.427 169 E N 3.670 123.942 120.200 0.120 0.000 2.216 169 E HA 0.568 4.918 4.350 0.000 0.000 0.279 169 E C -1.329 175.314 176.600 0.073 0.000 0.997 169 E CA -0.513 55.940 56.400 0.088 0.000 0.817 169 E CB 1.939 31.688 29.700 0.081 0.000 1.096 169 E HN 0.484 nan 8.360 nan 0.000 0.393 170 V N 6.158 126.110 119.914 0.064 0.000 2.439 170 V HA 0.383 4.503 4.120 0.000 0.000 0.282 170 V C 0.127 176.262 176.094 0.067 0.000 1.039 170 V CA -0.403 61.941 62.300 0.074 0.000 0.913 170 V CB 1.022 32.898 31.823 0.087 0.000 0.983 170 V HN 0.600 nan 8.190 nan 0.000 0.460 171 I N 3.195 123.804 120.570 0.065 0.000 2.499 171 I HA 0.407 4.577 4.170 0.000 0.000 0.288 171 I C -0.323 175.825 176.117 0.052 0.000 1.048 171 I CA -0.212 61.118 61.300 0.049 0.000 1.062 171 I CB 2.252 40.268 38.000 0.027 0.000 1.238 171 I HN 0.481 nan 8.210 nan 0.000 0.426 172 S N 7.031 122.762 115.700 0.053 0.000 2.474 172 S HA 0.656 5.126 4.470 0.000 0.000 0.321 172 S C -0.438 174.181 174.600 0.031 0.000 1.080 172 S CA -0.564 57.661 58.200 0.042 0.000 1.106 172 S CB 0.953 64.184 63.200 0.052 0.000 0.984 172 S HN 0.335 nan 8.310 nan 0.000 0.464 173 L N 3.983 125.219 121.223 0.022 0.000 2.346 173 L HA 0.505 4.845 4.340 0.000 0.000 0.274 173 L C -2.539 174.340 176.870 0.016 0.000 1.007 173 L CA -2.823 52.026 54.840 0.014 0.000 0.818 173 L CB 1.601 43.661 42.059 0.001 0.000 1.284 173 L HN 0.294 nan 8.230 nan 0.000 0.424 174 P HA -0.039 nan 4.420 nan 0.000 0.261 174 P C 0.152 177.436 177.300 -0.027 0.000 1.183 174 P CA 0.139 63.230 63.100 -0.014 0.000 0.761 174 P CB 0.574 32.219 31.700 -0.091 0.000 0.785 175 K N 4.999 125.404 120.400 0.010 0.000 2.148 175 K HA -0.174 4.146 4.320 0.000 0.000 0.204 175 K C 1.348 177.931 176.600 -0.028 0.000 1.050 175 K CA 1.395 57.701 56.287 0.032 0.000 0.942 175 K CB -0.183 32.363 32.500 0.077 0.000 0.724 175 K HN 0.416 nan 8.250 nan 0.000 0.446 176 N N 0.152 118.796 118.700 -0.093 0.000 2.453 176 N HA -0.176 4.564 4.740 0.000 0.000 0.183 176 N C 0.211 175.622 175.510 -0.166 0.000 1.041 176 N CA 1.246 54.205 53.050 -0.152 0.000 0.900 176 N CB 0.009 38.321 38.487 -0.293 0.000 0.961 176 N HN 0.198 nan 8.380 nan 0.000 0.443 177 D N -0.927 119.380 120.400 -0.155 0.000 2.760 177 D HA 0.124 4.764 4.640 0.000 0.000 0.314 177 D C 1.079 177.322 176.300 -0.096 0.000 1.464 177 D CA -0.440 53.481 54.000 -0.132 0.000 0.797 177 D CB 0.032 40.741 40.800 -0.153 0.000 1.149 177 D HN -0.048 nan 8.370 nan 0.000 0.455 178 L N 0.486 121.661 121.223 -0.079 0.000 1.990 178 L HA -0.077 4.263 4.340 0.000 0.000 0.213 178 L C 1.854 178.669 176.870 -0.091 0.000 1.072 178 L CA 1.700 56.506 54.840 -0.057 0.000 0.755 178 L CB -0.765 41.288 42.059 -0.009 0.000 0.889 178 L HN 0.319 nan 8.230 nan 0.000 0.432 179 L N -0.695 120.444 121.223 -0.140 0.000 2.012 179 L HA -0.264 4.076 4.340 0.000 0.000 0.210 179 L C 2.493 179.297 176.870 -0.109 0.000 1.073 179 L CA 1.860 56.584 54.840 -0.194 0.000 0.748 179 L CB -0.768 41.140 42.059 -0.253 0.000 0.891 179 L HN 0.378 nan 8.230 nan 0.000 0.431 180 Q N -0.791 118.959 119.800 -0.082 0.000 2.124 180 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 180 Q C 2.273 178.252 176.000 -0.034 0.000 0.977 180 Q CA 1.323 57.097 55.803 -0.048 0.000 0.850 180 Q CB -0.272 28.437 28.738 -0.048 0.000 0.901 180 Q HN 0.312 nan 8.270 nan 0.000 0.429 181 R N -0.006 120.468 120.500 -0.042 0.000 2.115 181 R HA 0.006 4.346 4.340 0.000 0.000 0.230 181 R C 2.167 178.456 176.300 -0.019 0.000 1.111 181 R CA 0.787 56.870 56.100 -0.029 0.000 0.976 181 R CB -0.613 29.668 30.300 -0.032 0.000 0.870 181 R HN 0.338 nan 8.270 nan 0.000 0.445 182 L N 0.665 121.873 121.223 -0.025 0.000 2.056 182 L HA -0.176 4.165 4.340 0.000 0.000 0.207 182 L C 1.745 178.628 176.870 0.023 0.000 1.078 182 L CA 1.228 56.065 54.840 -0.006 0.000 0.749 182 L CB -0.409 41.642 42.059 -0.013 0.000 0.901 182 L HN 0.058 nan 8.230 nan 0.000 0.433 183 D N 0.249 120.665 120.400 0.027 0.000 2.117 183 D HA -0.143 4.497 4.640 0.000 0.000 0.198 183 D C 2.237 178.551 176.300 0.023 0.000 0.982 183 D CA 1.442 55.467 54.000 0.042 0.000 0.828 183 D CB -0.033 40.792 40.800 0.041 0.000 0.967 183 D HN 0.288 nan 8.370 nan 0.000 0.464 184 A N 0.756 123.582 122.820 0.010 0.000 1.940 184 A HA -0.135 4.185 4.320 0.000 0.000 0.219 184 A C 2.384 179.971 177.584 0.005 0.000 1.176 184 A CA 0.912 52.953 52.037 0.006 0.000 0.631 184 A CB -0.707 18.292 19.000 -0.001 0.000 0.814 184 A HN 0.204 nan 8.150 nan 0.000 0.446 185 L N -0.718 120.507 121.223 0.003 0.000 2.027 185 L HA -0.137 4.203 4.340 0.000 0.000 0.206 185 L C 2.504 179.375 176.870 0.001 0.000 1.074 185 L CA 1.056 55.894 54.840 -0.002 0.000 0.745 185 L CB -0.567 41.488 42.059 -0.006 0.000 0.898 185 L HN 0.243 nan 8.230 nan 0.000 0.433 186 V N 0.183 120.103 119.914 0.010 0.000 2.490 186 V HA -0.268 3.852 4.120 0.000 0.000 0.250 186 V C 2.663 178.771 176.094 0.024 0.000 1.061 186 V CA 1.717 64.027 62.300 0.016 0.000 1.064 186 V CB -0.791 31.049 31.823 0.028 0.000 0.670 186 V HN 0.478 nan 8.190 nan 0.000 0.461 187 A N -0.529 122.304 122.820 0.021 0.000 2.014 187 A HA -0.192 4.128 4.320 0.000 0.000 0.218 187 A C 2.282 179.877 177.584 0.018 0.000 1.163 187 A CA 1.534 53.584 52.037 0.021 0.000 0.652 187 A CB -0.349 18.661 19.000 0.018 0.000 0.808 187 A HN 0.624 nan 8.150 nan 0.000 0.449 188 E N 0.118 120.325 120.200 0.011 0.000 2.152 188 E HA -0.096 4.254 4.350 0.000 0.000 0.192 188 E C 0.322 176.928 176.600 0.010 0.000 0.983 188 E CA 1.100 57.504 56.400 0.006 0.000 0.818 188 E CB 0.056 29.754 29.700 -0.003 0.000 0.758 188 E HN 0.846 nan 8.360 nan 0.000 0.467 189 E N -1.452 118.759 120.200 0.018 0.000 2.422 189 E HA 0.097 4.447 4.350 0.000 0.000 0.280 189 E C -1.183 175.459 176.600 0.070 0.000 1.091 189 E CA -0.905 55.517 56.400 0.036 0.000 0.849 189 E CB 0.116 29.818 29.700 0.003 0.000 1.353 189 E HN 0.077 nan 8.360 nan 0.000 0.449 190 H N 1.232 120.312 119.070 0.015 0.000 3.017 190 H HA 0.450 5.006 4.556 0.000 0.000 0.276 190 H C -0.890 174.470 175.328 0.055 0.000 1.062 190 H CA 0.203 56.270 56.048 0.033 0.000 1.486 190 H CB 0.002 29.790 29.762 0.043 0.000 1.507 190 H HN 0.523 nan 8.280 nan 0.000 0.508 191 L N 2.189 123.194 121.223 -0.363 0.000 2.622 191 L HA 0.588 4.928 4.340 0.000 0.000 0.258 191 L C -1.039 175.693 176.870 -0.231 0.000 0.996 191 L CA -0.845 53.797 54.840 -0.329 0.000 0.858 191 L CB 1.561 43.555 42.059 -0.109 0.000 1.449 191 L HN 0.417 nan 8.230 nan 0.000 0.411 192 T N 0.762 115.214 114.554 -0.171 0.000 2.779 192 T HA 0.702 5.052 4.350 0.000 0.000 0.280 192 T C -0.275 174.385 174.700 -0.066 0.000 0.987 192 T CA -0.536 61.503 62.100 -0.102 0.000 0.966 192 T CB 1.718 70.529 68.868 -0.094 0.000 0.933 192 T HN 0.541 nan 8.240 nan 0.000 0.442 193 V N 3.107 122.995 119.914 -0.043 0.000 2.583 193 V HA 0.174 4.294 4.120 0.000 0.000 0.287 193 V C 0.610 176.682 176.094 -0.036 0.000 1.051 193 V CA -0.622 61.664 62.300 -0.024 0.000 1.010 193 V CB 1.214 33.069 31.823 0.053 0.000 0.988 193 V HN 0.887 nan 8.190 nan 0.000 0.478 194 D N 3.162 123.526 120.400 -0.061 0.000 2.414 194 D HA 0.319 4.959 4.640 0.000 0.000 0.242 194 D C 1.053 177.347 176.300 -0.010 0.000 1.129 194 D CA 0.519 54.485 54.000 -0.056 0.000 0.885 194 D CB 1.553 42.296 40.800 -0.095 0.000 1.198 194 D HN 0.627 nan 8.370 nan 0.000 0.437 195 A N 3.965 126.791 122.820 0.010 0.000 1.972 195 A HA -0.184 4.136 4.320 0.000 0.000 0.219 195 A C 2.070 179.721 177.584 0.110 0.000 1.169 195 A CA 1.264 53.333 52.037 0.053 0.000 0.635 195 A CB -0.284 18.734 19.000 0.029 0.000 0.810 195 A HN 0.708 nan 8.150 nan 0.000 0.446 196 R N -0.860 119.699 120.500 0.099 0.000 2.075 196 R HA -0.044 4.296 4.340 0.000 0.000 0.232 196 R C 2.014 178.440 176.300 0.210 0.000 1.126 196 R CA 1.357 57.571 56.100 0.190 0.000 0.963 196 R CB -0.500 29.951 30.300 0.251 0.000 0.858 196 R HN 0.365 nan 8.270 nan 0.000 0.435 197 V N -0.008 119.844 119.914 -0.105 0.000 2.343 197 V HA -0.277 3.843 4.120 0.000 0.000 0.247 197 V C 1.856 177.948 176.094 -0.004 0.000 1.051 197 V CA 1.712 63.785 62.300 -0.379 0.000 1.036 197 V CB -0.521 30.931 31.823 -0.618 0.000 0.654 197 V HN 0.312 nan 8.190 nan 0.000 0.451 198 Y N 0.808 121.080 120.300 -0.048 0.000 2.242 198 Y HA -0.198 4.352 4.550 0.000 0.000 0.291 198 Y C 2.777 178.697 175.900 0.033 0.000 1.137 198 Y CA 1.745 59.839 58.100 -0.010 0.000 1.181 198 Y CB -0.050 38.398 38.460 -0.021 0.000 0.989 198 Y HN 0.196 nan 8.280 nan 0.000 0.527 199 S N -0.555 115.296 115.700 0.251 0.000 2.370 199 S HA -0.261 4.209 4.470 0.000 0.000 0.226 199 S C 1.683 176.353 174.600 0.117 0.000 1.033 199 S CA 1.572 59.883 58.200 0.185 0.000 1.011 199 S CB -0.782 62.531 63.200 0.188 0.000 0.852 199 S HN 0.656 nan 8.310 nan 0.000 0.457 200 Y N 2.180 122.521 120.300 0.069 0.000 2.145 200 Y HA -0.167 4.383 4.550 0.000 0.000 0.286 200 Y C 2.465 178.339 175.900 -0.042 0.000 1.145 200 Y CA 1.182 59.324 58.100 0.071 0.000 1.148 200 Y CB -0.730 37.882 38.460 0.252 0.000 0.981 200 Y HN 0.225 nan 8.280 nan 0.000 0.507 201 A N 0.100 122.929 122.820 0.015 0.000 1.902 201 A HA -0.171 4.149 4.320 0.000 0.000 0.217 201 A C 2.333 179.711 177.584 -0.343 0.000 1.181 201 A CA 1.738 53.669 52.037 -0.176 0.000 0.623 201 A CB -1.135 17.707 19.000 -0.264 0.000 0.818 201 A HN 0.569 nan 8.150 nan 0.000 0.443 202 L N -0.851 120.127 121.223 -0.409 0.000 1.989 202 L HA -0.238 4.102 4.340 0.000 0.000 0.211 202 L C 3.125 179.629 176.870 -0.609 0.000 1.071 202 L CA 1.287 55.815 54.840 -0.520 0.000 0.749 202 L CB -0.505 41.368 42.059 -0.310 0.000 0.890 202 L HN 0.460 nan 8.230 nan 0.000 0.431 203 A N -0.279 122.336 122.820 -0.342 0.000 1.972 203 A HA -0.173 4.148 4.320 0.000 0.000 0.219 203 A C 2.204 179.638 177.584 -0.249 0.000 1.169 203 A CA 1.248 53.148 52.037 -0.229 0.000 0.635 203 A CB -0.655 18.249 19.000 -0.161 0.000 0.810 203 A HN 0.395 nan 8.150 nan 0.000 0.446 204 L N -0.774 120.255 121.223 -0.323 0.000 2.079 204 L HA -0.227 4.113 4.340 0.000 0.000 0.210 204 L C 2.651 179.412 176.870 -0.180 0.000 1.081 204 L CA 2.072 56.758 54.840 -0.257 0.000 0.752 204 L CB -0.386 41.523 42.059 -0.251 0.000 0.896 204 L HN 0.501 nan 8.230 nan 0.000 0.433 205 K N -0.534 119.728 120.400 -0.229 0.000 2.116 205 K HA -0.124 4.196 4.320 0.000 0.000 0.203 205 K C 1.953 178.532 176.600 -0.036 0.000 1.052 205 K CA 1.012 57.205 56.287 -0.156 0.000 0.952 205 K CB -0.025 32.353 32.500 -0.203 0.000 0.729 205 K HN 0.441 nan 8.250 nan 0.000 0.446 206 H N 0.027 119.058 119.070 -0.066 0.000 2.462 206 H HA 0.123 4.679 4.556 0.000 0.000 0.292 206 H C 0.464 175.765 175.328 -0.045 0.000 1.049 206 H CA -0.225 55.795 56.048 -0.047 0.000 1.334 206 H CB 0.120 29.859 29.762 -0.039 0.000 1.404 206 H HN 0.226 nan 8.280 nan 0.000 0.544 207 A N 2.738 125.586 122.820 0.047 0.000 2.584 207 A HA -0.080 4.240 4.320 0.000 0.000 0.239 207 A C 0.453 178.043 177.584 0.011 0.000 1.043 207 A CA 0.163 52.205 52.037 0.007 0.000 0.756 207 A CB -0.694 18.285 19.000 -0.036 0.000 0.963 207 A HN 0.840 nan 8.150 nan 0.000 0.511 208 N N 0.000 118.705 118.700 0.008 0.000 1.763 208 N HA 0.000 4.740 4.740 0.000 0.000 0.220 208 N CA 0.000 53.053 53.050 0.005 0.000 0.885 208 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 208 N HN 0.000 nan 8.380 nan 0.000 0.667