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 3hfg_1_C DATA FIRST_RESID 24 DATA SEQUENCE NEEFRPEMLQ GKKVIVTGAS KGIGREMAYH LAKMGAHVVV TARSKETLQK DATA SEQUENCE VVSHCLELGA ASAHYIAGTM EDMTFAEQFV AQAGKLMGGL DMLILNHITN DATA SEQUENCE TSLNLFHDDI HHVRKSMEVN FLSYVVLTVA ALPMLKQSNG SIVVVSSLAG DATA SEQUENCE KVAYPMVAAY SASKFALDGF FSSIRKEYSV SRVNVSITLC VLGLIDTETA DATA SEQUENCE MKAVSGIXXX XAAPKEECAL EIIKGGALRQ EEVYYDSSLW TTLLIRNPSR DATA SEQUENCE KILEFLYS 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 24 N HA 0.000 nan 4.740 nan 0.000 0.220 24 N C 0.000 175.520 175.510 0.017 0.000 1.280 24 N CA 0.000 53.058 53.050 0.013 0.000 0.885 24 N CB 0.000 38.494 38.487 0.011 0.000 1.341 25 E N 0.328 120.539 120.200 0.018 0.000 2.508 25 E HA 0.220 4.568 4.350 -0.002 0.000 0.266 25 E C 0.173 176.797 176.600 0.039 0.000 1.010 25 E CA 0.663 57.075 56.400 0.020 0.000 0.955 25 E CB 0.132 29.840 29.700 0.014 0.000 0.946 25 E HN 0.789 nan 8.360 nan 0.000 0.454 26 E N -0.009 120.215 120.200 0.040 0.000 2.622 26 E HA 0.487 4.836 4.350 -0.002 0.000 0.255 26 E C -0.693 175.973 176.600 0.111 0.000 1.313 26 E CA -0.605 55.839 56.400 0.074 0.000 1.011 26 E CB 0.503 30.238 29.700 0.059 0.000 1.173 26 E HN 0.551 nan 8.360 nan 0.000 0.601 27 F N 0.966 120.908 119.950 -0.014 0.000 2.410 27 F HA 0.367 4.893 4.527 -0.002 0.000 0.349 27 F C -0.297 175.494 175.800 -0.015 0.000 1.117 27 F CA -0.407 57.582 58.000 -0.018 0.000 1.104 27 F CB 0.637 39.621 39.000 -0.027 0.000 1.122 27 F HN 0.194 nan 8.300 nan 0.000 0.483 28 R N 7.354 127.358 120.500 -0.827 0.000 2.561 28 R HA 0.270 4.609 4.340 -0.002 0.000 0.297 28 R C -1.951 173.700 176.300 -1.082 0.000 0.969 28 R CA -1.817 53.843 56.100 -0.733 0.000 0.879 28 R CB 1.822 31.922 30.300 -0.333 0.000 1.178 28 R HN 0.401 nan 8.270 nan 0.000 0.445 29 P HA -0.230 nan 4.420 nan 0.000 0.218 29 P C 0.305 177.455 177.300 -0.249 0.000 1.146 29 P CA 1.358 64.211 63.100 -0.412 0.000 0.820 29 P CB 0.356 31.992 31.700 -0.106 0.000 0.778 30 E N -0.302 119.759 120.200 -0.231 0.000 2.396 30 E HA -0.125 4.223 4.350 -0.002 0.000 0.200 30 E C 1.861 178.390 176.600 -0.117 0.000 1.023 30 E CA 0.807 57.125 56.400 -0.136 0.000 0.857 30 E CB -0.991 28.640 29.700 -0.116 0.000 0.775 30 E HN 0.452 nan 8.360 nan 0.000 0.525 31 M N -0.162 119.339 119.600 -0.165 0.000 2.374 31 M HA -0.036 4.442 4.480 -0.002 0.000 0.264 31 M C 1.561 177.852 176.300 -0.016 0.000 1.067 31 M CA 0.978 56.227 55.300 -0.085 0.000 1.103 31 M CB -0.062 32.487 32.600 -0.085 0.000 1.402 31 M HN 0.018 nan 8.290 nan 0.000 0.444 32 L N -0.865 120.355 121.223 -0.006 0.000 2.728 32 L HA 0.177 4.516 4.340 -0.002 0.000 0.238 32 L C 0.689 177.562 176.870 0.004 0.000 1.143 32 L CA -0.097 54.762 54.840 0.032 0.000 0.937 32 L CB 0.161 42.270 42.059 0.084 0.000 1.225 32 L HN 0.170 nan 8.230 nan 0.000 0.507 33 Q N 0.481 120.268 119.800 -0.021 0.000 2.271 33 Q HA 0.238 4.577 4.340 -0.002 0.000 0.273 33 Q C 1.228 177.207 176.000 -0.035 0.000 1.051 33 Q CA 0.879 56.658 55.803 -0.039 0.000 0.901 33 Q CB 0.480 29.193 28.738 -0.043 0.000 1.174 33 Q HN 0.375 nan 8.270 nan 0.000 0.385 34 G N 2.929 111.682 108.800 -0.078 0.000 2.155 34 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.257 34 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.257 34 G C -0.125 174.827 174.900 0.086 0.000 0.983 34 G CA -0.087 44.986 45.100 -0.043 0.000 0.676 34 G HN 0.434 nan 8.290 nan 0.000 0.528 35 K N 0.543 120.976 120.400 0.054 0.000 2.326 35 K HA 0.343 4.661 4.320 -0.002 0.000 0.275 35 K C 0.600 177.284 176.600 0.140 0.000 1.018 35 K CA -0.040 56.297 56.287 0.084 0.000 0.962 35 K CB 0.740 33.274 32.500 0.056 0.000 0.953 35 K HN 0.391 nan 8.250 nan 0.000 0.475 36 K N 1.641 122.112 120.400 0.119 0.000 2.264 36 K HA 0.329 4.648 4.320 -0.002 0.000 0.277 36 K C -0.605 176.037 176.600 0.069 0.000 1.067 36 K CA -0.494 55.858 56.287 0.109 0.000 0.900 36 K CB 0.973 33.497 32.500 0.040 0.000 1.124 36 K HN 0.138 nan 8.250 nan 0.000 0.469 37 V N 4.612 124.577 119.914 0.085 0.000 2.656 37 V HA 0.450 4.568 4.120 -0.002 0.000 0.307 37 V C -0.323 175.817 176.094 0.076 0.000 1.051 37 V CA -0.925 61.416 62.300 0.068 0.000 0.893 37 V CB 1.835 33.702 31.823 0.072 0.000 0.999 37 V HN 0.634 nan 8.190 nan 0.000 0.426 38 I N 3.772 124.384 120.570 0.070 0.000 2.377 38 I HA 0.535 4.703 4.170 -0.002 0.000 0.293 38 I C -0.789 175.391 176.117 0.105 0.000 0.987 38 I CA -0.769 60.601 61.300 0.117 0.000 1.185 38 I CB 2.055 40.139 38.000 0.140 0.000 1.341 38 I HN 0.302 nan 8.210 nan 0.000 0.455 39 V N 4.985 124.974 119.914 0.126 0.000 2.376 39 V HA 0.295 4.413 4.120 -0.002 0.000 0.287 39 V C 0.310 176.450 176.094 0.077 0.000 1.015 39 V CA -0.609 61.737 62.300 0.077 0.000 0.834 39 V CB 1.618 33.475 31.823 0.056 0.000 1.001 39 V HN 0.867 nan 8.190 nan 0.000 0.428 40 T N 0.862 115.448 114.554 0.053 0.000 2.874 40 T HA 0.558 4.906 4.350 -0.002 0.000 0.281 40 T C 1.118 175.863 174.700 0.076 0.000 0.994 40 T CA 0.253 62.378 62.100 0.042 0.000 1.015 40 T CB 1.443 70.390 68.868 0.132 0.000 1.028 40 T HN 1.800 nan 8.240 nan 0.000 0.523 41 G N 0.178 109.022 108.800 0.073 0.000 2.390 41 G HA2 -0.052 3.907 3.960 -0.002 0.000 0.299 41 G HA3 -0.052 3.907 3.960 -0.002 0.000 0.299 41 G C 0.690 175.610 174.900 0.034 0.000 1.002 41 G CA 0.192 45.345 45.100 0.089 0.000 0.979 41 G HN 1.510 nan 8.290 nan 0.000 0.513 42 A N -0.193 122.629 122.820 0.003 0.000 2.308 42 A HA 0.511 4.829 4.320 -0.002 0.000 0.217 42 A C 2.302 179.850 177.584 -0.061 0.000 1.216 42 A CA 1.418 53.438 52.037 -0.027 0.000 0.864 42 A CB -0.183 18.811 19.000 -0.010 0.000 0.902 42 A HN 1.581 nan 8.150 nan 0.000 0.499 43 S N 0.448 116.120 115.700 -0.047 0.000 2.474 43 S HA -0.001 4.468 4.470 -0.002 0.000 0.235 43 S C 0.742 175.302 174.600 -0.066 0.000 0.997 43 S CA 0.836 58.998 58.200 -0.064 0.000 0.949 43 S CB -0.389 62.773 63.200 -0.063 0.000 0.766 43 S HN 0.766 nan 8.310 nan 0.000 0.517 44 K N -2.209 118.157 120.400 -0.057 0.000 2.755 44 K HA 0.533 4.852 4.320 -0.002 0.000 0.294 44 K C 0.579 177.158 176.600 -0.035 0.000 1.060 44 K CA -0.693 55.564 56.287 -0.050 0.000 0.845 44 K CB 0.042 32.527 32.500 -0.024 0.000 1.539 44 K HN 0.473 nan 8.250 nan 0.000 0.379 45 G N 0.948 109.736 108.800 -0.021 0.000 2.583 45 G HA2 -0.341 3.617 3.960 -0.002 0.000 0.292 45 G HA3 -0.341 3.617 3.960 -0.002 0.000 0.292 45 G C 0.815 175.710 174.900 -0.010 0.000 1.203 45 G CA 0.519 45.619 45.100 -0.000 0.000 0.987 45 G HN 0.655 nan 8.290 nan 0.000 0.554 46 I N 1.808 122.384 120.570 0.011 0.000 2.252 46 I HA -0.022 4.146 4.170 -0.002 0.000 0.245 46 I C 3.104 179.215 176.117 -0.012 0.000 1.102 46 I CA 1.732 63.038 61.300 0.010 0.000 1.385 46 I CB -0.807 37.211 38.000 0.029 0.000 1.064 46 I HN 0.630 nan 8.210 nan 0.000 0.414 47 G N 0.888 109.681 108.800 -0.012 0.000 2.418 47 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.217 47 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.217 47 G C 1.792 176.641 174.900 -0.084 0.000 1.158 47 G CA 0.667 45.753 45.100 -0.023 0.000 0.771 47 G HN 0.293 nan 8.290 nan 0.000 0.545 48 R N 0.287 120.701 120.500 -0.144 0.000 2.091 48 R HA -0.088 4.250 4.340 -0.002 0.000 0.238 48 R C 2.215 178.254 176.300 -0.436 0.000 1.136 48 R CA 1.526 57.425 56.100 -0.335 0.000 0.959 48 R CB -0.208 29.888 30.300 -0.340 0.000 0.856 48 R HN 0.199 nan 8.270 nan 0.000 0.437 49 E N 0.408 120.488 120.200 -0.199 0.000 2.204 49 E HA -0.158 4.191 4.350 -0.002 0.000 0.194 49 E C 1.957 178.580 176.600 0.039 0.000 0.989 49 E CA 1.123 57.478 56.400 -0.076 0.000 0.824 49 E CB -0.128 29.584 29.700 0.018 0.000 0.756 49 E HN 0.485 nan 8.360 nan 0.000 0.477 50 M N -0.193 119.424 119.600 0.030 0.000 2.200 50 M HA -0.060 4.418 4.480 -0.002 0.000 0.265 50 M C 2.288 178.637 176.300 0.082 0.000 1.066 50 M CA 1.197 56.548 55.300 0.085 0.000 1.127 50 M CB -0.155 32.464 32.600 0.031 0.000 1.379 50 M HN 0.047 nan 8.290 nan 0.000 0.420 51 A N -0.018 122.798 122.820 -0.006 0.000 1.858 51 A HA -0.179 4.140 4.320 -0.002 0.000 0.216 51 A C 1.809 179.473 177.584 0.132 0.000 1.190 51 A CA 1.439 53.488 52.037 0.021 0.000 0.617 51 A CB -1.075 17.888 19.000 -0.062 0.000 0.827 51 A HN 0.412 nan 8.150 nan 0.000 0.443 52 Y N 0.178 120.504 120.300 0.043 0.000 2.151 52 Y HA -0.235 4.313 4.550 -0.002 0.000 0.284 52 Y C 2.640 178.536 175.900 -0.007 0.000 1.166 52 Y CA 1.178 59.287 58.100 0.014 0.000 1.163 52 Y CB -1.179 37.265 38.460 -0.026 0.000 0.974 52 Y HN 0.464 nan 8.280 nan 0.000 0.511 53 H N -0.510 118.680 119.070 0.200 0.000 2.321 53 H HA -0.097 4.458 4.556 -0.002 0.000 0.300 53 H C 2.426 177.816 175.328 0.102 0.000 1.087 53 H CA 1.564 57.686 56.048 0.123 0.000 1.319 53 H CB -0.525 29.283 29.762 0.076 0.000 1.379 53 H HN 0.303 nan 8.280 nan 0.000 0.501 54 L N 0.068 121.424 121.223 0.222 0.000 2.131 54 L HA -0.134 4.204 4.340 -0.002 0.000 0.210 54 L C 2.852 179.786 176.870 0.107 0.000 1.092 54 L CA 0.899 55.825 54.840 0.143 0.000 0.759 54 L CB -0.427 41.699 42.059 0.112 0.000 0.903 54 L HN 0.194 nan 8.230 nan 0.000 0.435 55 A N -0.136 122.755 122.820 0.119 0.000 1.933 55 A HA -0.209 4.109 4.320 -0.002 0.000 0.218 55 A C 2.361 179.968 177.584 0.037 0.000 1.175 55 A CA 1.561 53.641 52.037 0.072 0.000 0.628 55 A CB -0.300 18.759 19.000 0.098 0.000 0.814 55 A HN 0.303 nan 8.150 nan 0.000 0.444 56 K N -0.743 119.697 120.400 0.065 0.000 2.057 56 K HA -0.019 4.300 4.320 -0.002 0.000 0.206 56 K C 1.752 178.376 176.600 0.041 0.000 1.050 56 K CA 1.540 57.855 56.287 0.046 0.000 0.935 56 K CB -0.274 32.277 32.500 0.085 0.000 0.715 56 K HN 0.535 nan 8.250 nan 0.000 0.439 57 M N 0.145 119.785 119.600 0.067 0.000 2.700 57 M HA 0.028 4.507 4.480 -0.002 0.000 0.249 57 M C 0.607 176.907 176.300 -0.000 0.000 1.082 57 M CA 0.789 56.115 55.300 0.042 0.000 1.077 57 M CB -0.079 32.569 32.600 0.081 0.000 1.477 57 M HN 0.338 nan 8.290 nan 0.000 0.529 58 G N 1.649 110.440 108.800 -0.015 0.000 2.298 58 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.287 58 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.287 58 G C -0.074 174.763 174.900 -0.106 0.000 1.075 58 G CA 0.119 45.181 45.100 -0.063 0.000 0.960 58 G HN 0.714 nan 8.290 nan 0.000 0.502 59 A N 0.418 123.194 122.820 -0.074 0.000 2.281 59 A HA 0.798 5.116 4.320 -0.002 0.000 0.329 59 A C 0.298 177.800 177.584 -0.136 0.000 1.122 59 A CA -0.720 51.266 52.037 -0.086 0.000 0.850 59 A CB 0.674 19.683 19.000 0.014 0.000 1.207 59 A HN 0.494 nan 8.150 nan 0.000 0.495 60 H N 0.415 119.506 119.070 0.035 0.000 2.690 60 H HA 0.392 4.947 4.556 -0.002 0.000 0.314 60 H C -0.217 175.143 175.328 0.053 0.000 1.069 60 H CA 0.314 56.388 56.048 0.043 0.000 1.436 60 H CB 0.960 30.745 29.762 0.038 0.000 1.462 60 H HN 0.565 nan 8.280 nan 0.000 0.511 61 V N 1.329 121.348 119.914 0.176 0.000 2.638 61 V HA 0.475 4.593 4.120 -0.002 0.000 0.306 61 V C -0.495 175.696 176.094 0.162 0.000 1.052 61 V CA -0.832 61.553 62.300 0.141 0.000 0.885 61 V CB 1.763 33.654 31.823 0.114 0.000 0.999 61 V HN 0.368 nan 8.190 nan 0.000 0.424 62 V N 6.214 126.224 119.914 0.160 0.000 2.326 62 V HA 0.529 4.648 4.120 -0.002 0.000 0.281 62 V C 0.286 176.548 176.094 0.279 0.000 1.015 62 V CA -0.212 62.210 62.300 0.203 0.000 0.823 62 V CB 1.457 33.341 31.823 0.101 0.000 1.009 62 V HN 1.092 nan 8.190 nan 0.000 0.436 63 V N 2.467 122.549 119.914 0.281 0.000 2.716 63 V HA 0.941 5.060 4.120 -0.002 0.000 0.304 63 V C -0.127 176.136 176.094 0.282 0.000 1.053 63 V CA 0.000 62.442 62.300 0.237 0.000 0.984 63 V CB 1.740 33.656 31.823 0.155 0.000 1.021 63 V HN 0.803 nan 8.190 nan 0.000 0.467 64 T N 1.793 116.417 114.554 0.117 0.000 2.843 64 T HA 0.886 5.235 4.350 -0.002 0.000 0.302 64 T C -0.601 174.049 174.700 -0.084 0.000 1.232 64 T CA 0.398 62.485 62.100 -0.022 0.000 1.009 64 T CB 1.574 70.115 68.868 -0.546 0.000 1.254 64 T HN 2.482 nan 8.240 nan 0.000 0.504 65 A N 1.796 124.561 122.820 -0.092 0.000 2.317 65 A HA 0.477 4.795 4.320 -0.002 0.000 0.291 65 A C 0.146 177.661 177.584 -0.115 0.000 1.003 65 A CA -0.323 51.654 52.037 -0.099 0.000 0.557 65 A CB -0.048 18.914 19.000 -0.064 0.000 1.504 65 A HN 0.775 nan 8.150 nan 0.000 0.616 66 R N 0.255 120.685 120.500 -0.117 0.000 2.140 66 R HA 0.171 4.510 4.340 -0.002 0.000 0.213 66 R C 0.354 176.587 176.300 -0.113 0.000 1.059 66 R CA 1.043 57.062 56.100 -0.136 0.000 1.000 66 R CB -0.033 30.197 30.300 -0.116 0.000 0.910 66 R HN 0.494 nan 8.270 nan 0.000 0.455 67 S N 2.336 117.973 115.700 -0.105 0.000 2.670 67 S HA 0.007 4.475 4.470 -0.002 0.000 0.328 67 S C 0.864 175.351 174.600 -0.188 0.000 1.179 67 S CA 0.043 58.174 58.200 -0.115 0.000 1.194 67 S CB 0.518 63.661 63.200 -0.095 0.000 1.359 67 S HN 0.229 nan 8.310 nan 0.000 0.555 68 K N 3.267 123.566 120.400 -0.168 0.000 1.990 68 K HA -0.232 4.086 4.320 -0.002 0.000 0.225 68 K C 1.956 178.363 176.600 -0.323 0.000 1.053 68 K CA 1.792 57.936 56.287 -0.237 0.000 0.982 68 K CB -0.222 32.243 32.500 -0.059 0.000 0.734 68 K HN 0.599 nan 8.250 nan 0.000 0.448 69 E N -0.705 119.403 120.200 -0.153 0.000 2.209 69 E HA -0.153 4.195 4.350 -0.002 0.000 0.196 69 E C 1.639 178.169 176.600 -0.118 0.000 0.993 69 E CA 1.556 57.894 56.400 -0.104 0.000 0.819 69 E CB 0.098 29.772 29.700 -0.043 0.000 0.745 69 E HN 0.455 nan 8.360 nan 0.000 0.477 70 T N 0.964 115.437 114.554 -0.135 0.000 2.896 70 T HA -0.031 4.318 4.350 -0.002 0.000 0.263 70 T C 1.921 176.543 174.700 -0.131 0.000 1.050 70 T CA 0.404 62.444 62.100 -0.100 0.000 1.140 70 T CB -0.035 68.785 68.868 -0.081 0.000 0.877 70 T HN 0.130 nan 8.240 nan 0.000 0.457 71 L N 0.979 122.043 121.223 -0.266 0.000 2.017 71 L HA -0.167 4.171 4.340 -0.002 0.000 0.208 71 L C 2.894 179.643 176.870 -0.201 0.000 1.073 71 L CA 1.311 55.963 54.840 -0.313 0.000 0.745 71 L CB -0.501 41.182 42.059 -0.627 0.000 0.894 71 L HN 0.224 nan 8.230 nan 0.000 0.432 72 Q N 0.842 120.462 119.800 -0.299 0.000 2.112 72 Q HA -0.275 4.064 4.340 -0.002 0.000 0.206 72 Q C 2.112 178.179 176.000 0.111 0.000 0.987 72 Q CA 1.974 57.840 55.803 0.106 0.000 0.858 72 Q CB -0.234 28.598 28.738 0.157 0.000 0.905 72 Q HN 0.309 nan 8.270 nan 0.000 0.420 73 K N -0.775 119.656 120.400 0.051 0.000 2.057 73 K HA -0.121 4.197 4.320 -0.002 0.000 0.207 73 K C 1.816 178.513 176.600 0.161 0.000 1.049 73 K CA 1.570 57.909 56.287 0.087 0.000 0.931 73 K CB -0.110 32.419 32.500 0.049 0.000 0.714 73 K HN 0.190 nan 8.250 nan 0.000 0.440 74 V N 1.193 121.193 119.914 0.142 0.000 2.295 74 V HA -0.234 3.885 4.120 -0.002 0.000 0.246 74 V C 2.491 178.755 176.094 0.282 0.000 1.049 74 V CA 1.620 64.054 62.300 0.223 0.000 1.024 74 V CB -0.283 31.569 31.823 0.048 0.000 0.648 74 V HN 0.164 nan 8.190 nan 0.000 0.447 75 V N -0.156 119.884 119.914 0.209 0.000 2.287 75 V HA -0.253 3.866 4.120 -0.002 0.000 0.248 75 V C 2.531 178.714 176.094 0.149 0.000 1.053 75 V CA 2.407 64.819 62.300 0.187 0.000 1.027 75 V CB -0.737 31.220 31.823 0.223 0.000 0.646 75 V HN 0.552 nan 8.190 nan 0.000 0.447 76 S N -1.838 113.954 115.700 0.154 0.000 2.447 76 S HA -0.182 4.286 4.470 -0.002 0.000 0.233 76 S C 1.865 176.534 174.600 0.115 0.000 1.006 76 S CA 0.956 59.223 58.200 0.111 0.000 0.957 76 S CB -0.411 62.852 63.200 0.106 0.000 0.773 76 S HN 0.696 nan 8.310 nan 0.000 0.507 77 H N -0.801 118.309 119.070 0.068 0.000 2.547 77 H HA 0.112 4.667 4.556 -0.002 0.000 0.272 77 H C 1.814 177.133 175.328 -0.015 0.000 0.971 77 H CA 0.562 56.595 56.048 -0.024 0.000 1.245 77 H CB 0.100 29.775 29.762 -0.145 0.000 1.440 77 H HN 0.377 nan 8.280 nan 0.000 0.540 78 C N 0.583 119.957 119.300 0.124 0.000 2.453 78 C HA -0.083 4.376 4.460 -0.002 0.000 0.277 78 C C 2.929 177.900 174.990 -0.032 0.000 1.262 78 C CA 0.426 59.495 59.018 0.085 0.000 1.718 78 C CB -0.932 26.897 27.740 0.149 0.000 2.031 78 C HN 0.472 nan 8.230 nan 0.000 0.480 79 L N 0.577 121.781 121.223 -0.032 0.000 2.012 79 L HA -0.196 4.143 4.340 -0.002 0.000 0.210 79 L C 2.670 179.483 176.870 -0.095 0.000 1.073 79 L CA 1.863 56.670 54.840 -0.055 0.000 0.748 79 L CB -0.860 41.175 42.059 -0.041 0.000 0.891 79 L HN 0.447 nan 8.230 nan 0.000 0.431 80 E N 0.401 120.515 120.200 -0.143 0.000 2.265 80 E HA -0.195 4.154 4.350 -0.002 0.000 0.196 80 E C 2.231 178.678 176.600 -0.254 0.000 0.996 80 E CA 0.689 56.973 56.400 -0.194 0.000 0.832 80 E CB 0.090 29.651 29.700 -0.233 0.000 0.756 80 E HN 0.507 nan 8.360 nan 0.000 0.491 81 L N -1.126 119.921 121.223 -0.293 0.000 2.418 81 L HA 0.115 4.454 4.340 -0.002 0.000 0.218 81 L C 1.397 178.196 176.870 -0.118 0.000 1.125 81 L CA 0.741 55.437 54.840 -0.240 0.000 0.835 81 L CB 0.403 42.318 42.059 -0.240 0.000 0.953 81 L HN 0.406 nan 8.230 nan 0.000 0.454 82 G N -0.606 108.137 108.800 -0.094 0.000 2.151 82 G HA2 -0.131 3.827 3.960 -0.002 0.000 0.140 82 G HA3 -0.131 3.827 3.960 -0.002 0.000 0.140 82 G C 0.294 175.160 174.900 -0.057 0.000 1.020 82 G CA -0.245 44.816 45.100 -0.065 0.000 0.688 82 G HN 0.371 nan 8.290 nan 0.000 0.500 83 A N 0.375 123.165 122.820 -0.050 0.000 2.531 83 A HA 0.737 5.055 4.320 -0.002 0.000 0.236 83 A C 1.875 179.406 177.584 -0.089 0.000 1.062 83 A CA 1.103 53.109 52.037 -0.050 0.000 0.760 83 A CB 0.293 19.284 19.000 -0.014 0.000 0.995 83 A HN 1.847 nan 8.150 nan 0.000 0.501 84 A N 2.548 125.259 122.820 -0.180 0.000 1.859 84 A HA 0.118 4.437 4.320 -0.002 0.000 0.218 84 A C 1.535 179.060 177.584 -0.099 0.000 1.209 84 A CA 2.379 54.236 52.037 -0.300 0.000 0.639 84 A CB -0.874 17.570 19.000 -0.926 0.000 0.835 84 A HN 2.125 nan 8.150 nan 0.000 0.450 85 S N -3.529 112.186 115.700 0.026 0.000 2.720 85 S HA 0.785 5.253 4.470 -0.002 0.000 0.287 85 S C -0.732 173.894 174.600 0.043 0.000 1.168 85 S CA -0.049 58.223 58.200 0.121 0.000 0.832 85 S CB 1.502 64.889 63.200 0.312 0.000 1.166 85 S HN 1.920 nan 8.310 nan 0.000 0.493 86 A N 0.723 123.461 122.820 -0.136 0.000 2.532 86 A HA 0.756 5.074 4.320 -0.002 0.000 0.296 86 A C -1.564 175.755 177.584 -0.442 0.000 1.058 86 A CA -0.573 51.386 52.037 -0.130 0.000 0.729 86 A CB 0.559 19.532 19.000 -0.045 0.000 1.285 86 A HN 0.976 nan 8.150 nan 0.000 0.396 87 H N -0.241 118.885 119.070 0.093 0.000 3.012 87 H HA 0.637 5.191 4.556 -0.002 0.000 0.367 87 H C -1.184 174.232 175.328 0.147 0.000 1.211 87 H CA -0.416 55.665 56.048 0.054 0.000 1.139 87 H CB 1.766 31.519 29.762 -0.015 0.000 1.838 87 H HN 0.867 nan 8.280 nan 0.000 0.550 88 Y N 0.039 120.483 120.300 0.240 0.000 2.485 88 Y HA 0.776 5.324 4.550 -0.002 0.000 0.345 88 Y C -1.459 174.588 175.900 0.246 0.000 0.998 88 Y CA -1.441 56.791 58.100 0.220 0.000 1.059 88 Y CB 1.054 39.604 38.460 0.150 0.000 1.234 88 Y HN 0.482 nan 8.280 nan 0.000 0.461 89 I N 3.439 124.355 120.570 0.577 0.000 2.466 89 I HA 0.686 4.855 4.170 -0.002 0.000 0.289 89 I C -0.580 175.870 176.117 0.556 0.000 1.026 89 I CA -1.287 60.340 61.300 0.545 0.000 1.078 89 I CB 1.947 40.316 38.000 0.615 0.000 1.249 89 I HN 0.943 nan 8.210 nan 0.000 0.429 90 A N 4.448 127.544 122.820 0.460 0.000 2.306 90 A HA 0.975 5.294 4.320 -0.002 0.000 0.314 90 A C 0.091 177.629 177.584 -0.077 0.000 1.164 90 A CA -0.191 51.957 52.037 0.186 0.000 0.822 90 A CB 1.200 20.267 19.000 0.112 0.000 1.130 90 A HN 0.959 nan 8.150 nan 0.000 0.496 91 G N -0.799 107.729 108.800 -0.453 0.000 2.322 91 G HA2 0.497 4.456 3.960 -0.002 0.000 0.295 91 G HA3 0.497 4.456 3.960 -0.002 0.000 0.295 91 G C -0.902 173.482 174.900 -0.862 0.000 1.369 91 G CA 0.208 44.548 45.100 -1.268 0.000 0.821 91 G HN 1.095 nan 8.290 nan 0.000 0.536 92 T N 0.413 114.502 114.554 -0.775 0.000 2.797 92 T HA 0.465 4.814 4.350 -0.002 0.000 0.279 92 T C 1.283 175.901 174.700 -0.137 0.000 0.991 92 T CA -0.630 61.278 62.100 -0.320 0.000 0.979 92 T CB 0.889 69.646 68.868 -0.185 0.000 0.943 92 T HN 0.343 nan 8.240 nan 0.000 0.444 93 M N 3.159 122.725 119.600 -0.056 0.000 2.659 93 M HA 0.097 4.576 4.480 -0.002 0.000 0.243 93 M C 1.544 177.892 176.300 0.080 0.000 1.111 93 M CA 0.706 56.025 55.300 0.032 0.000 1.070 93 M CB -0.668 31.838 32.600 -0.157 0.000 1.525 93 M HN 0.754 nan 8.290 nan 0.000 0.517 94 E N 0.031 120.258 120.200 0.045 0.000 2.204 94 E HA -0.127 4.221 4.350 -0.002 0.000 0.194 94 E C 0.449 177.080 176.600 0.052 0.000 0.989 94 E CA 0.460 56.885 56.400 0.042 0.000 0.824 94 E CB -0.039 29.674 29.700 0.021 0.000 0.756 94 E HN 0.305 nan 8.360 nan 0.000 0.477 95 D N 0.728 121.170 120.400 0.070 0.000 2.422 95 D HA 0.014 4.652 4.640 -0.002 0.000 0.227 95 D C 0.951 177.336 176.300 0.142 0.000 1.190 95 D CA -0.099 53.961 54.000 0.100 0.000 0.905 95 D CB 0.596 41.461 40.800 0.109 0.000 1.034 95 D HN -0.115 nan 8.370 nan 0.000 0.507 96 M N 1.896 121.549 119.600 0.089 0.000 2.202 96 M HA -0.128 4.351 4.480 -0.002 0.000 0.262 96 M C 1.721 178.064 176.300 0.072 0.000 1.063 96 M CA 1.132 56.474 55.300 0.069 0.000 1.097 96 M CB -1.069 31.552 32.600 0.035 0.000 1.382 96 M HN 0.279 nan 8.290 nan 0.000 0.413 97 T N 0.334 114.940 114.554 0.087 0.000 2.857 97 T HA -0.108 4.241 4.350 -0.002 0.000 0.266 97 T C 1.514 176.278 174.700 0.107 0.000 1.048 97 T CA 0.885 63.032 62.100 0.079 0.000 1.139 97 T CB -0.427 68.485 68.868 0.074 0.000 0.874 97 T HN 0.321 nan 8.240 nan 0.000 0.455 98 F N 2.598 122.566 119.950 0.029 0.000 2.126 98 F HA -0.087 4.439 4.527 -0.002 0.000 0.299 98 F C 2.346 178.189 175.800 0.073 0.000 1.096 98 F CA 0.949 58.974 58.000 0.042 0.000 1.255 98 F CB -0.724 38.283 39.000 0.012 0.000 0.997 98 F HN 0.144 nan 8.300 nan 0.000 0.479 99 A N 0.360 123.149 122.820 -0.051 0.000 1.865 99 A HA -0.227 4.092 4.320 -0.002 0.000 0.217 99 A C 2.106 179.640 177.584 -0.083 0.000 1.191 99 A CA 1.946 53.920 52.037 -0.105 0.000 0.623 99 A CB -1.049 17.967 19.000 0.027 0.000 0.826 99 A HN 0.568 nan 8.150 nan 0.000 0.444 100 E N -0.272 119.904 120.200 -0.040 0.000 2.033 100 E HA -0.287 4.062 4.350 -0.002 0.000 0.199 100 E C 2.299 178.857 176.600 -0.070 0.000 1.011 100 E CA 1.734 58.114 56.400 -0.033 0.000 0.815 100 E CB -0.326 29.366 29.700 -0.014 0.000 0.755 100 E HN 0.756 nan 8.360 nan 0.000 0.451 101 Q N -0.082 119.665 119.800 -0.089 0.000 2.124 101 Q HA -0.180 4.159 4.340 -0.002 0.000 0.202 101 Q C 2.075 177.977 176.000 -0.162 0.000 0.977 101 Q CA 1.316 57.059 55.803 -0.100 0.000 0.850 101 Q CB -0.283 28.424 28.738 -0.051 0.000 0.901 101 Q HN 0.271 nan 8.270 nan 0.000 0.429 102 F N 0.695 120.381 119.950 -0.439 0.000 2.161 102 F HA -0.222 4.304 4.527 -0.002 0.000 0.300 102 F C 1.838 177.497 175.800 -0.235 0.000 1.089 102 F CA 1.100 58.826 58.000 -0.456 0.000 1.282 102 F CB -0.110 38.440 39.000 -0.749 0.000 1.010 102 F HN -0.184 nan 8.300 nan 0.000 0.485 103 V N 0.268 120.003 119.914 -0.298 0.000 2.488 103 V HA -0.176 3.943 4.120 -0.002 0.000 0.246 103 V C 2.690 178.615 176.094 -0.281 0.000 1.046 103 V CA 1.342 63.452 62.300 -0.317 0.000 1.053 103 V CB -1.249 30.514 31.823 -0.100 0.000 0.679 103 V HN 0.491 nan 8.190 nan 0.000 0.458 104 A N -0.187 122.510 122.820 -0.206 0.000 1.841 104 A HA -0.316 4.002 4.320 -0.002 0.000 0.216 104 A C 2.145 179.607 177.584 -0.203 0.000 1.199 104 A CA 2.142 54.081 52.037 -0.163 0.000 0.621 104 A CB -0.642 18.290 19.000 -0.114 0.000 0.835 104 A HN 0.593 nan 8.150 nan 0.000 0.445 105 Q N -0.636 119.026 119.800 -0.230 0.000 2.112 105 Q HA -0.191 4.148 4.340 -0.002 0.000 0.206 105 Q C 2.328 178.149 176.000 -0.298 0.000 0.987 105 Q CA 1.645 57.309 55.803 -0.231 0.000 0.858 105 Q CB -0.460 28.160 28.738 -0.198 0.000 0.905 105 Q HN 0.701 nan 8.270 nan 0.000 0.420 106 A N 0.726 123.278 122.820 -0.447 0.000 1.969 106 A HA -0.045 4.273 4.320 -0.002 0.000 0.218 106 A C 2.267 179.692 177.584 -0.264 0.000 1.169 106 A CA 1.404 53.179 52.037 -0.436 0.000 0.635 106 A CB -0.853 17.726 19.000 -0.702 0.000 0.810 106 A HN 0.475 nan 8.150 nan 0.000 0.445 107 G N -0.351 108.311 108.800 -0.230 0.000 2.421 107 G HA2 -0.134 3.825 3.960 -0.002 0.000 0.217 107 G HA3 -0.134 3.825 3.960 -0.002 0.000 0.217 107 G C 1.644 176.456 174.900 -0.147 0.000 1.143 107 G CA 0.888 45.892 45.100 -0.160 0.000 0.784 107 G HN 0.569 nan 8.290 nan 0.000 0.541 108 K N -0.112 120.193 120.400 -0.159 0.000 2.076 108 K HA 0.181 4.499 4.320 -0.002 0.000 0.204 108 K C 2.280 178.781 176.600 -0.164 0.000 1.051 108 K CA 0.353 56.554 56.287 -0.144 0.000 0.949 108 K CB -0.248 32.171 32.500 -0.135 0.000 0.726 108 K HN 0.207 nan 8.250 nan 0.000 0.443 109 L N 0.390 121.491 121.223 -0.203 0.000 2.450 109 L HA -0.092 4.246 4.340 -0.002 0.000 0.224 109 L C 2.044 178.804 176.870 -0.183 0.000 1.149 109 L CA 1.010 55.699 54.840 -0.252 0.000 0.816 109 L CB -0.063 41.792 42.059 -0.341 0.000 0.932 109 L HN 0.255 nan 8.230 nan 0.000 0.449 110 M N -2.215 117.282 119.600 -0.170 0.000 2.249 110 M HA 0.249 4.727 4.480 -0.002 0.000 0.318 110 M C 1.048 177.217 176.300 -0.219 0.000 0.930 110 M CA 0.353 55.527 55.300 -0.211 0.000 1.080 110 M CB 1.180 33.692 32.600 -0.146 0.000 1.797 110 M HN 0.147 nan 8.290 nan 0.000 0.619 111 G N 2.109 110.815 108.800 -0.157 0.000 2.323 111 G HA2 0.005 3.963 3.960 -0.002 0.000 0.292 111 G HA3 0.005 3.963 3.960 -0.002 0.000 0.292 111 G C 0.272 175.109 174.900 -0.105 0.000 1.040 111 G CA 0.334 45.360 45.100 -0.123 0.000 0.942 111 G HN 0.859 nan 8.290 nan 0.000 0.506 112 G N -1.920 106.820 108.800 -0.100 0.000 2.361 112 G HA2 0.520 4.479 3.960 -0.002 0.000 0.331 112 G HA3 0.520 4.479 3.960 -0.002 0.000 0.331 112 G C -1.467 173.396 174.900 -0.063 0.000 1.324 112 G CA -0.117 44.939 45.100 -0.073 0.000 0.984 112 G HN 1.708 nan 8.290 nan 0.000 0.586 113 L N -0.131 121.067 121.223 -0.042 0.000 2.505 113 L HA 0.763 5.102 4.340 -0.002 0.000 0.266 113 L C -0.371 176.493 176.870 -0.010 0.000 0.954 113 L CA -0.508 54.317 54.840 -0.025 0.000 0.852 113 L CB 2.092 44.129 42.059 -0.036 0.000 1.282 113 L HN 0.582 nan 8.230 nan 0.000 0.403 114 D N 3.719 124.123 120.400 0.007 0.000 2.431 114 D HA 0.218 4.856 4.640 -0.002 0.000 0.227 114 D C -0.020 176.286 176.300 0.010 0.000 1.030 114 D CA 0.702 54.707 54.000 0.009 0.000 0.897 114 D CB 0.755 41.568 40.800 0.022 0.000 1.058 114 D HN 0.415 nan 8.370 nan 0.000 0.500 115 M N 1.281 120.891 119.600 0.016 0.000 2.271 115 M HA 0.314 4.792 4.480 -0.002 0.000 0.285 115 M C -2.065 174.241 176.300 0.011 0.000 1.059 115 M CA -0.846 54.461 55.300 0.012 0.000 0.940 115 M CB 2.603 35.214 32.600 0.020 0.000 1.636 115 M HN -0.174 nan 8.290 nan 0.000 0.460 116 L N 7.109 128.331 121.223 -0.001 0.000 2.295 116 L HA 0.592 4.931 4.340 -0.002 0.000 0.281 116 L C -1.528 175.317 176.870 -0.041 0.000 1.018 116 L CA -0.031 54.806 54.840 -0.005 0.000 0.841 116 L CB 0.898 42.958 42.059 0.000 0.000 1.218 116 L HN 0.656 nan 8.230 nan 0.000 0.424 117 I N 6.678 127.229 120.570 -0.032 0.000 2.307 117 I HA 0.235 4.404 4.170 -0.002 0.000 0.287 117 I C -0.563 175.484 176.117 -0.116 0.000 1.054 117 I CA -0.415 60.845 61.300 -0.067 0.000 1.218 117 I CB 0.742 38.724 38.000 -0.030 0.000 1.398 117 I HN 0.462 nan 8.210 nan 0.000 0.475 118 L N 6.440 127.514 121.223 -0.248 0.000 2.283 118 L HA 0.281 4.620 4.340 -0.002 0.000 0.287 118 L C 0.656 177.278 176.870 -0.414 0.000 1.073 118 L CA 0.068 54.580 54.840 -0.545 0.000 0.822 118 L CB 0.437 41.876 42.059 -1.033 0.000 1.186 118 L HN 0.611 nan 8.230 nan 0.000 0.436 119 N N 0.815 119.381 118.700 -0.224 0.000 2.272 119 N HA -0.052 4.687 4.740 -0.002 0.000 0.228 119 N C 0.498 176.059 175.510 0.085 0.000 1.206 119 N CA -0.312 52.737 53.050 -0.001 0.000 0.855 119 N CB 0.503 39.002 38.487 0.020 0.000 1.248 119 N HN 0.629 nan 8.380 nan 0.000 0.476 120 H N 1.221 120.362 119.070 0.118 0.000 2.871 120 H HA 0.268 4.823 4.556 -0.002 0.000 0.355 120 H C 0.263 175.734 175.328 0.237 0.000 1.092 120 H CA 0.178 56.314 56.048 0.147 0.000 1.420 120 H CB 0.524 30.341 29.762 0.091 0.000 1.400 120 H HN 0.304 nan 8.280 nan 0.000 0.604 121 I N -0.872 119.826 120.570 0.214 0.000 2.934 121 I HA 0.394 4.562 4.170 -0.002 0.000 0.306 121 I C -0.116 176.111 176.117 0.184 0.000 1.110 121 I CA -1.202 60.193 61.300 0.157 0.000 1.019 121 I CB 2.452 40.551 38.000 0.166 0.000 1.227 121 I HN 0.488 nan 8.210 nan 0.000 0.434 122 T N 2.019 116.660 114.554 0.145 0.000 2.910 122 T HA 0.249 4.598 4.350 -0.002 0.000 0.293 122 T C 0.161 174.954 174.700 0.155 0.000 1.015 122 T CA -0.298 61.877 62.100 0.126 0.000 1.094 122 T CB 0.055 68.964 68.868 0.067 0.000 0.968 122 T HN 0.641 nan 8.240 nan 0.000 0.521 123 N N 3.172 121.962 118.700 0.151 0.000 2.219 123 N HA 0.048 4.786 4.740 -0.002 0.000 0.263 123 N C -0.318 175.346 175.510 0.256 0.000 1.269 123 N CA 0.752 53.903 53.050 0.167 0.000 0.831 123 N CB 0.240 38.809 38.487 0.137 0.000 1.059 123 N HN 0.592 nan 8.380 nan 0.000 0.475 124 T N -0.261 114.422 114.554 0.215 0.000 2.883 124 T HA 0.730 5.079 4.350 -0.002 0.000 0.301 124 T C -0.466 174.282 174.700 0.081 0.000 1.158 124 T CA -0.873 61.371 62.100 0.241 0.000 1.007 124 T CB 1.599 70.639 68.868 0.288 0.000 1.186 124 T HN 0.486 nan 8.240 nan 0.000 0.499 125 S N 0.436 116.149 115.700 0.023 0.000 2.671 125 S HA 0.744 5.213 4.470 -0.002 0.000 0.277 125 S C -1.533 173.042 174.600 -0.041 0.000 1.165 125 S CA -1.007 57.178 58.200 -0.024 0.000 0.822 125 S CB 0.791 63.976 63.200 -0.025 0.000 1.150 125 S HN 0.412 nan 8.310 nan 0.000 0.479 126 L N 2.663 123.860 121.223 -0.043 0.000 2.369 126 L HA 0.581 4.920 4.340 -0.002 0.000 0.279 126 L C -0.415 176.444 176.870 -0.019 0.000 1.108 126 L CA 0.651 55.470 54.840 -0.034 0.000 0.852 126 L CB -0.450 41.584 42.059 -0.041 0.000 1.169 126 L HN 0.663 nan 8.230 nan 0.000 0.452 127 N N 3.068 121.766 118.700 -0.004 0.000 2.516 127 N HA 0.367 5.106 4.740 -0.002 0.000 0.268 127 N C -1.011 174.517 175.510 0.030 0.000 1.096 127 N CA -0.599 52.457 53.050 0.010 0.000 0.954 127 N CB 1.850 40.329 38.487 -0.012 0.000 1.676 127 N HN 0.303 nan 8.380 nan 0.000 0.490 128 L N 1.144 122.376 121.223 0.015 0.000 2.483 128 L HA 0.223 4.561 4.340 -0.002 0.000 0.276 128 L C 0.316 177.154 176.870 -0.055 0.000 1.213 128 L CA -0.113 54.698 54.840 -0.048 0.000 0.843 128 L CB 0.206 42.162 42.059 -0.171 0.000 1.107 128 L HN 0.507 nan 8.230 nan 0.000 0.487 129 F N 2.868 122.724 119.950 -0.157 0.000 2.438 129 F HA 0.165 4.691 4.527 -0.002 0.000 0.360 129 F C 1.161 176.843 175.800 -0.197 0.000 1.118 129 F CA 0.055 57.995 58.000 -0.100 0.000 1.164 129 F CB 0.038 39.016 39.000 -0.036 0.000 1.131 129 F HN 0.428 nan 8.300 nan 0.000 0.527 130 H N 3.802 122.541 119.070 -0.552 0.000 2.300 130 H HA 0.077 4.632 4.556 -0.002 0.000 0.322 130 H C 0.375 175.286 175.328 -0.695 0.000 1.088 130 H CA 1.250 57.040 56.048 -0.430 0.000 1.532 130 H CB 0.432 30.046 29.762 -0.247 0.000 1.488 130 H HN 0.637 nan 8.280 nan 0.000 0.607 131 D N 0.091 120.152 120.400 -0.565 0.000 2.996 131 D HA -0.046 4.593 4.640 -0.002 0.000 0.343 131 D C -0.562 175.561 176.300 -0.295 0.000 1.574 131 D CA -0.094 53.639 54.000 -0.445 0.000 0.773 131 D CB -0.277 40.441 40.800 -0.138 0.000 1.241 131 D HN 0.011 nan 8.370 nan 0.000 0.469 132 D N 1.635 121.786 120.400 -0.414 0.000 2.801 132 D HA 0.060 4.699 4.640 -0.002 0.000 0.232 132 D C 1.422 177.869 176.300 0.245 0.000 1.128 132 D CA -0.415 53.582 54.000 -0.005 0.000 1.003 132 D CB 0.089 40.920 40.800 0.052 0.000 1.110 132 D HN 0.251 nan 8.370 nan 0.000 0.477 133 I N 1.066 121.772 120.570 0.225 0.000 2.657 133 I HA -0.255 3.913 4.170 -0.002 0.000 0.261 133 I C 1.818 178.063 176.117 0.215 0.000 1.212 133 I CA 1.541 62.996 61.300 0.257 0.000 1.453 133 I CB -0.234 37.874 38.000 0.180 0.000 1.092 133 I HN 0.337 nan 8.210 nan 0.000 0.452 134 H N -1.240 117.911 119.070 0.136 0.000 2.333 134 H HA -0.206 4.349 4.556 -0.002 0.000 0.302 134 H C 2.269 177.681 175.328 0.140 0.000 1.075 134 H CA 2.089 58.205 56.048 0.113 0.000 1.348 134 H CB -0.294 29.525 29.762 0.094 0.000 1.393 134 H HN 0.507 nan 8.280 nan 0.000 0.509 135 H N -0.544 118.661 119.070 0.226 0.000 2.491 135 H HA -0.025 4.529 4.556 -0.002 0.000 0.290 135 H C 1.912 177.299 175.328 0.098 0.000 1.050 135 H CA 1.337 57.486 56.048 0.168 0.000 1.309 135 H CB 0.041 29.940 29.762 0.229 0.000 1.392 135 H HN 0.274 nan 8.280 nan 0.000 0.554 136 V N -0.216 119.788 119.914 0.150 0.000 2.535 136 V HA -0.092 4.027 4.120 -0.002 0.000 0.246 136 V C 2.537 178.608 176.094 -0.038 0.000 1.045 136 V CA 1.656 63.993 62.300 0.062 0.000 1.058 136 V CB -0.313 31.582 31.823 0.121 0.000 0.689 136 V HN 0.355 nan 8.190 nan 0.000 0.461 137 R N 0.175 120.642 120.500 -0.055 0.000 2.062 137 R HA -0.143 4.195 4.340 -0.002 0.000 0.229 137 R C 2.423 178.640 176.300 -0.137 0.000 1.128 137 R CA 1.693 57.743 56.100 -0.083 0.000 0.960 137 R CB -0.166 30.090 30.300 -0.074 0.000 0.855 137 R HN 0.394 nan 8.270 nan 0.000 0.432 138 K N -0.092 120.155 120.400 -0.255 0.000 1.991 138 K HA -0.133 4.185 4.320 -0.002 0.000 0.212 138 K C 2.067 178.570 176.600 -0.162 0.000 1.049 138 K CA 2.090 58.235 56.287 -0.237 0.000 0.932 138 K CB -0.132 32.171 32.500 -0.327 0.000 0.717 138 K HN 0.055 nan 8.250 nan 0.000 0.441 139 S N 0.772 116.334 115.700 -0.231 0.000 2.372 139 S HA -0.238 4.231 4.470 -0.002 0.000 0.227 139 S C 1.813 176.359 174.600 -0.091 0.000 1.044 139 S CA 1.935 60.028 58.200 -0.178 0.000 1.050 139 S CB -0.269 62.803 63.200 -0.213 0.000 0.901 139 S HN 0.308 nan 8.310 nan 0.000 0.447 140 M N 1.386 120.946 119.600 -0.067 0.000 2.175 140 M HA -0.064 4.415 4.480 -0.002 0.000 0.264 140 M C 1.880 178.210 176.300 0.050 0.000 1.063 140 M CA 1.348 56.649 55.300 0.002 0.000 1.119 140 M CB -0.260 32.339 32.600 -0.002 0.000 1.377 140 M HN 0.118 nan 8.290 nan 0.000 0.415 141 E N -0.797 119.405 120.200 0.002 0.000 2.017 141 E HA -0.152 4.196 4.350 -0.002 0.000 0.193 141 E C 2.106 178.724 176.600 0.029 0.000 0.997 141 E CA 1.778 58.184 56.400 0.009 0.000 0.804 141 E CB -0.636 29.057 29.700 -0.012 0.000 0.757 141 E HN 0.386 nan 8.360 nan 0.000 0.448 142 V N 2.094 122.031 119.914 0.038 0.000 2.535 142 V HA -0.131 3.987 4.120 -0.002 0.000 0.246 142 V C 1.599 177.754 176.094 0.102 0.000 1.045 142 V CA 1.342 63.715 62.300 0.121 0.000 1.058 142 V CB -0.389 31.506 31.823 0.119 0.000 0.689 142 V HN 0.145 nan 8.190 nan 0.000 0.461 143 N N -0.968 117.700 118.700 -0.052 0.000 2.415 143 N HA 0.025 4.764 4.740 -0.002 0.000 0.176 143 N C 1.249 176.486 175.510 -0.456 0.000 1.042 143 N CA 0.865 53.753 53.050 -0.271 0.000 0.902 143 N CB 0.145 38.497 38.487 -0.225 0.000 0.986 143 N HN 0.568 nan 8.380 nan 0.000 0.447 144 F N -0.351 119.400 119.950 -0.331 0.000 2.531 144 F HA 0.376 4.902 4.527 -0.002 0.000 0.273 144 F C 1.556 177.277 175.800 -0.131 0.000 0.960 144 F CA -0.056 57.771 58.000 -0.288 0.000 1.207 144 F CB -0.261 38.612 39.000 -0.211 0.000 1.012 144 F HN -0.194 nan 8.300 nan 0.000 0.738 145 L N 0.637 121.631 121.223 -0.382 0.000 2.109 145 L HA -0.121 4.218 4.340 -0.002 0.000 0.207 145 L C 2.724 179.468 176.870 -0.210 0.000 1.086 145 L CA 1.555 56.116 54.840 -0.466 0.000 0.760 145 L CB -0.546 41.401 42.059 -0.186 0.000 0.910 145 L HN 0.392 nan 8.230 nan 0.000 0.437 146 S N -1.061 114.656 115.700 0.029 0.000 2.368 146 S HA -0.250 4.219 4.470 -0.002 0.000 0.225 146 S C 1.997 176.764 174.600 0.278 0.000 1.030 146 S CA 1.039 59.356 58.200 0.195 0.000 0.999 146 S CB -0.832 62.593 63.200 0.375 0.000 0.844 146 S HN 0.307 nan 8.310 nan 0.000 0.459 147 Y N 2.178 122.497 120.300 0.031 0.000 2.151 147 Y HA -0.069 4.480 4.550 -0.002 0.000 0.284 147 Y C 2.830 178.822 175.900 0.154 0.000 1.166 147 Y CA 0.267 58.447 58.100 0.132 0.000 1.163 147 Y CB -1.260 37.339 38.460 0.230 0.000 0.974 147 Y HN 0.149 nan 8.280 nan 0.000 0.511 148 V N -1.189 118.731 119.914 0.010 0.000 2.343 148 V HA -0.243 3.876 4.120 -0.002 0.000 0.247 148 V C 2.334 178.422 176.094 -0.010 0.000 1.051 148 V CA 1.556 63.767 62.300 -0.149 0.000 1.036 148 V CB -0.975 30.441 31.823 -0.679 0.000 0.654 148 V HN 0.219 nan 8.190 nan 0.000 0.451 149 V N -0.178 119.718 119.914 -0.031 0.000 2.358 149 V HA -0.228 3.891 4.120 -0.002 0.000 0.246 149 V C 2.306 178.432 176.094 0.054 0.000 1.047 149 V CA 1.816 64.119 62.300 0.004 0.000 1.035 149 V CB -0.531 31.291 31.823 -0.003 0.000 0.658 149 V HN 0.434 nan 8.190 nan 0.000 0.452 150 L N -0.379 120.896 121.223 0.088 0.000 2.012 150 L HA -0.200 4.138 4.340 -0.002 0.000 0.210 150 L C 2.653 179.589 176.870 0.109 0.000 1.073 150 L CA 2.129 57.027 54.840 0.097 0.000 0.748 150 L CB -1.178 40.945 42.059 0.107 0.000 0.891 150 L HN 0.306 nan 8.230 nan 0.000 0.431 151 T N -0.532 114.124 114.554 0.170 0.000 2.684 151 T HA -0.180 4.168 4.350 -0.002 0.000 0.267 151 T C 1.985 176.784 174.700 0.165 0.000 1.036 151 T CA 1.580 63.812 62.100 0.219 0.000 1.148 151 T CB -0.287 68.828 68.868 0.412 0.000 0.863 151 T HN 0.070 nan 8.240 nan 0.000 0.436 152 V N 1.506 121.501 119.914 0.134 0.000 2.469 152 V HA -0.166 3.953 4.120 -0.002 0.000 0.251 152 V C 2.732 178.863 176.094 0.062 0.000 1.064 152 V CA 1.689 64.047 62.300 0.097 0.000 1.066 152 V CB -1.016 30.846 31.823 0.066 0.000 0.667 152 V HN 0.545 nan 8.190 nan 0.000 0.461 153 A N -0.729 122.120 122.820 0.049 0.000 2.072 153 A HA 0.292 4.610 4.320 -0.002 0.000 0.216 153 A C 2.153 179.742 177.584 0.008 0.000 1.156 153 A CA 1.310 53.358 52.037 0.019 0.000 0.701 153 A CB -0.252 18.752 19.000 0.007 0.000 0.816 153 A HN 0.544 nan 8.150 nan 0.000 0.458 154 A N -1.332 121.506 122.820 0.029 0.000 2.252 154 A HA 0.405 4.724 4.320 -0.002 0.000 0.213 154 A C 1.744 179.336 177.584 0.014 0.000 1.188 154 A CA 0.411 52.456 52.037 0.013 0.000 0.863 154 A CB -0.276 18.741 19.000 0.028 0.000 0.893 154 A HN 0.367 nan 8.150 nan 0.000 0.495 155 L N 0.741 121.983 121.223 0.032 0.000 1.994 155 L HA -0.018 4.321 4.340 -0.002 0.000 0.208 155 L C -0.772 176.090 176.870 -0.014 0.000 1.071 155 L CA 2.363 57.215 54.840 0.020 0.000 0.745 155 L CB -0.998 41.091 42.059 0.050 0.000 0.892 155 L HN 0.134 nan 8.230 nan 0.000 0.431 156 P HA -0.246 nan 4.420 nan 0.000 0.217 156 P C 2.030 179.311 177.300 -0.032 0.000 1.162 156 P CA 2.003 65.090 63.100 -0.023 0.000 0.901 156 P CB -0.120 31.569 31.700 -0.019 0.000 0.793 157 M N -1.739 117.842 119.600 -0.032 0.000 2.086 157 M HA -0.148 4.330 4.480 -0.002 0.000 0.261 157 M C 2.143 178.422 176.300 -0.035 0.000 1.067 157 M CA 1.768 57.047 55.300 -0.036 0.000 1.116 157 M CB -0.970 31.605 32.600 -0.041 0.000 1.348 157 M HN -0.086 nan 8.290 nan 0.000 0.407 158 L N -0.373 120.830 121.223 -0.032 0.000 2.362 158 L HA -0.189 4.150 4.340 -0.002 0.000 0.219 158 L C 2.278 179.114 176.870 -0.057 0.000 1.134 158 L CA 0.992 55.811 54.840 -0.036 0.000 0.807 158 L CB -0.463 41.581 42.059 -0.025 0.000 0.927 158 L HN 0.300 nan 8.230 nan 0.000 0.447 159 K N -0.378 119.984 120.400 -0.064 0.000 2.067 159 K HA -0.114 4.205 4.320 -0.002 0.000 0.203 159 K C 2.109 178.677 176.600 -0.054 0.000 1.048 159 K CA 0.795 57.037 56.287 -0.076 0.000 0.954 159 K CB -0.034 32.420 32.500 -0.077 0.000 0.737 159 K HN 0.232 nan 8.250 nan 0.000 0.444 160 Q N 0.407 120.182 119.800 -0.042 0.000 2.133 160 Q HA -0.166 4.173 4.340 -0.002 0.000 0.208 160 Q C 1.663 177.644 176.000 -0.031 0.000 0.991 160 Q CA 2.213 57.996 55.803 -0.034 0.000 0.867 160 Q CB -0.022 28.696 28.738 -0.032 0.000 0.911 160 Q HN 0.287 nan 8.270 nan 0.000 0.417 161 S N -0.764 114.917 115.700 -0.031 0.000 2.572 161 S HA 0.130 4.598 4.470 -0.002 0.000 0.228 161 S C -0.060 174.526 174.600 -0.024 0.000 0.963 161 S CA -0.337 57.850 58.200 -0.023 0.000 0.939 161 S CB 0.247 63.437 63.200 -0.016 0.000 0.804 161 S HN 0.275 nan 8.310 nan 0.000 0.480 162 N N 1.995 120.674 118.700 -0.035 0.000 2.667 162 N HA -0.104 4.635 4.740 -0.002 0.000 0.263 162 N C 0.282 175.773 175.510 -0.031 0.000 1.038 162 N CA 0.988 54.014 53.050 -0.040 0.000 0.749 162 N CB -1.414 37.056 38.487 -0.029 0.000 0.892 162 N HN 0.743 nan 8.380 nan 0.000 0.546 163 G N -1.214 107.565 108.800 -0.035 0.000 2.525 163 G HA2 0.648 4.607 3.960 -0.002 0.000 0.287 163 G HA3 0.648 4.607 3.960 -0.002 0.000 0.287 163 G C -0.269 174.624 174.900 -0.012 0.000 1.350 163 G CA -0.264 44.825 45.100 -0.019 0.000 1.039 163 G HN 0.233 nan 8.290 nan 0.000 0.513 164 S N -1.235 114.464 115.700 -0.002 0.000 2.566 164 S HA 0.640 5.109 4.470 -0.002 0.000 0.298 164 S C -0.703 173.896 174.600 -0.001 0.000 1.083 164 S CA -0.339 57.862 58.200 0.003 0.000 0.978 164 S CB 1.459 64.660 63.200 0.002 0.000 1.073 164 S HN 0.410 nan 8.310 nan 0.000 0.491 165 I N 2.305 122.872 120.570 -0.006 0.000 2.468 165 I HA 0.381 4.550 4.170 -0.002 0.000 0.285 165 I C -1.167 174.893 176.117 -0.096 0.000 1.039 165 I CA -0.769 60.505 61.300 -0.043 0.000 1.074 165 I CB 1.788 39.778 38.000 -0.015 0.000 1.228 165 I HN 0.226 nan 8.210 nan 0.000 0.436 166 V N 6.968 126.814 119.914 -0.114 0.000 2.398 166 V HA 0.390 4.509 4.120 -0.002 0.000 0.286 166 V C -0.009 175.984 176.094 -0.168 0.000 1.026 166 V CA -0.707 61.520 62.300 -0.121 0.000 0.868 166 V CB 1.959 33.733 31.823 -0.082 0.000 0.982 166 V HN 0.401 nan 8.190 nan 0.000 0.443 167 V N 5.625 125.439 119.914 -0.166 0.000 2.334 167 V HA 0.307 4.426 4.120 -0.002 0.000 0.281 167 V C 0.038 176.134 176.094 0.003 0.000 1.016 167 V CA -0.648 61.583 62.300 -0.114 0.000 0.832 167 V CB 1.713 33.407 31.823 -0.215 0.000 0.999 167 V HN 0.639 nan 8.190 nan 0.000 0.439 168 V N 4.682 124.631 119.914 0.058 0.000 2.405 168 V HA 0.300 4.418 4.120 -0.002 0.000 0.264 168 V C 0.668 176.817 176.094 0.090 0.000 1.048 168 V CA 0.608 62.949 62.300 0.068 0.000 0.966 168 V CB 0.803 32.666 31.823 0.067 0.000 1.015 168 V HN 0.934 nan 8.190 nan 0.000 0.477 169 S N 3.876 119.619 115.700 0.071 0.000 2.721 169 S HA 0.855 5.324 4.470 -0.002 0.000 0.296 169 S C -0.027 174.632 174.600 0.098 0.000 1.093 169 S CA -0.280 57.952 58.200 0.053 0.000 0.959 169 S CB 1.825 65.044 63.200 0.032 0.000 1.301 169 S HN 0.777 nan 8.310 nan 0.000 0.550 170 S N -0.408 115.354 115.700 0.104 0.000 2.671 170 S HA 0.456 4.924 4.470 -0.002 0.000 0.277 170 S C 0.729 175.429 174.600 0.166 0.000 1.165 170 S CA -0.789 57.521 58.200 0.185 0.000 0.822 170 S CB 0.738 64.135 63.200 0.329 0.000 1.150 170 S HN 0.578 nan 8.310 nan 0.000 0.479 171 L N 1.017 122.366 121.223 0.210 0.000 2.017 171 L HA -0.104 4.234 4.340 -0.002 0.000 0.208 171 L C 2.553 179.570 176.870 0.244 0.000 1.073 171 L CA 1.757 56.727 54.840 0.216 0.000 0.745 171 L CB -0.556 41.682 42.059 0.299 0.000 0.894 171 L HN 0.951 nan 8.230 nan 0.000 0.432 172 A N -0.392 122.652 122.820 0.372 0.000 2.259 172 A HA -0.056 4.263 4.320 -0.002 0.000 0.212 172 A C 1.986 179.763 177.584 0.321 0.000 1.178 172 A CA 1.280 53.560 52.037 0.405 0.000 0.734 172 A CB -0.820 18.509 19.000 0.549 0.000 0.774 172 A HN 0.485 nan 8.150 nan 0.000 0.481 173 G N -1.864 107.015 108.800 0.132 0.000 3.088 173 G HA2 0.181 4.139 3.960 -0.002 0.000 0.217 173 G HA3 0.181 4.139 3.960 -0.002 0.000 0.217 173 G C 1.297 175.830 174.900 -0.613 0.000 1.159 173 G CA 0.138 45.167 45.100 -0.117 0.000 0.760 173 G HN 0.308 nan 8.290 nan 0.000 0.550 174 K N -0.370 119.835 120.400 -0.325 0.000 2.493 174 K HA 0.227 4.545 4.320 -0.002 0.000 0.201 174 K C 0.624 177.182 176.600 -0.069 0.000 1.355 174 K CA 0.425 56.494 56.287 -0.363 0.000 0.953 174 K CB 1.075 33.471 32.500 -0.173 0.000 1.316 174 K HN 0.288 nan 8.250 nan 0.000 0.522 175 V N -1.686 118.251 119.914 0.038 0.000 3.113 175 V HA 0.843 4.961 4.120 -0.002 0.000 0.316 175 V C -0.767 175.249 176.094 -0.131 0.000 1.125 175 V CA -1.409 60.861 62.300 -0.049 0.000 1.026 175 V CB 1.706 33.370 31.823 -0.264 0.000 1.080 175 V HN 0.038 nan 8.190 nan 0.000 0.444 176 A N 1.782 124.444 122.820 -0.262 0.000 2.252 176 A HA 0.794 5.113 4.320 -0.002 0.000 0.309 176 A C -0.963 176.417 177.584 -0.339 0.000 1.285 176 A CA -0.386 51.509 52.037 -0.237 0.000 0.900 176 A CB -0.254 18.644 19.000 -0.170 0.000 1.157 176 A HN 0.870 nan 8.150 nan 0.000 0.536 177 Y N 2.636 122.967 120.300 0.053 0.000 2.524 177 Y HA 0.580 5.129 4.550 -0.002 0.000 0.344 177 Y C -1.760 174.153 175.900 0.022 0.000 1.012 177 Y CA -2.080 56.043 58.100 0.038 0.000 1.068 177 Y CB 2.095 40.585 38.460 0.050 0.000 1.249 177 Y HN 0.571 nan 8.280 nan 0.000 0.468 178 P HA 0.261 nan 4.420 nan 0.000 0.284 178 P C -0.157 177.195 177.300 0.087 0.000 1.258 178 P CA -0.312 62.851 63.100 0.105 0.000 0.824 178 P CB 1.534 33.278 31.700 0.074 0.000 1.038 179 M N -1.381 118.258 119.600 0.066 0.000 3.023 179 M HA -0.144 4.335 4.480 -0.002 0.000 0.214 179 M C 0.271 176.609 176.300 0.064 0.000 0.575 179 M CA 1.109 56.438 55.300 0.048 0.000 0.820 179 M CB -2.644 29.965 32.600 0.015 0.000 2.925 179 M HN 0.397 nan 8.290 nan 0.000 0.297 180 V N -2.234 117.742 119.914 0.102 0.000 2.719 180 V HA 0.835 4.954 4.120 -0.002 0.000 0.330 180 V C 1.192 177.399 176.094 0.188 0.000 1.224 180 V CA 0.363 62.747 62.300 0.140 0.000 1.314 180 V CB 0.199 32.081 31.823 0.098 0.000 1.416 180 V HN 0.335 nan 8.190 nan 0.000 0.651 181 A N 1.923 124.828 122.820 0.142 0.000 1.841 181 A HA 0.207 4.526 4.320 -0.002 0.000 0.214 181 A C 2.425 180.045 177.584 0.061 0.000 1.195 181 A CA 2.320 54.383 52.037 0.044 0.000 0.611 181 A CB -0.797 18.151 19.000 -0.085 0.000 0.835 181 A HN 1.413 nan 8.150 nan 0.000 0.443 182 A N -1.242 121.668 122.820 0.151 0.000 1.849 182 A HA -0.216 4.103 4.320 -0.002 0.000 0.217 182 A C 2.156 179.821 177.584 0.135 0.000 1.202 182 A CA 1.943 54.065 52.037 0.141 0.000 0.629 182 A CB -1.270 17.900 19.000 0.284 0.000 0.834 182 A HN 0.825 nan 8.150 nan 0.000 0.447 183 Y N 0.873 121.231 120.300 0.097 0.000 2.096 183 Y HA -0.309 4.239 4.550 -0.002 0.000 0.278 183 Y C 2.955 178.902 175.900 0.078 0.000 1.192 183 Y CA 2.456 60.605 58.100 0.082 0.000 1.143 183 Y CB -0.416 38.120 38.460 0.127 0.000 0.963 183 Y HN 0.347 nan 8.280 nan 0.000 0.505 184 S N -0.205 115.661 115.700 0.277 0.000 2.368 184 S HA -0.204 4.264 4.470 -0.002 0.000 0.225 184 S C 2.226 176.889 174.600 0.105 0.000 1.030 184 S CA 1.245 59.575 58.200 0.217 0.000 0.999 184 S CB -0.837 62.473 63.200 0.183 0.000 0.844 184 S HN 0.640 nan 8.310 nan 0.000 0.459 185 A N 1.184 124.000 122.820 -0.007 0.000 1.940 185 A HA -0.072 4.246 4.320 -0.002 0.000 0.219 185 A C 2.459 179.995 177.584 -0.080 0.000 1.176 185 A CA 2.293 54.282 52.037 -0.079 0.000 0.631 185 A CB -1.102 17.828 19.000 -0.116 0.000 0.814 185 A HN 0.818 nan 8.150 nan 0.000 0.446 186 S N -0.700 114.941 115.700 -0.098 0.000 2.377 186 S HA -0.063 4.405 4.470 -0.002 0.000 0.223 186 S C 1.854 176.365 174.600 -0.148 0.000 1.030 186 S CA 1.011 59.125 58.200 -0.143 0.000 0.970 186 S CB -0.210 62.903 63.200 -0.145 0.000 0.830 186 S HN 0.395 nan 8.310 nan 0.000 0.473 187 K N 0.947 121.244 120.400 -0.171 0.000 2.097 187 K HA 0.107 4.426 4.320 -0.002 0.000 0.206 187 K C 1.668 178.242 176.600 -0.044 0.000 1.049 187 K CA 0.961 57.162 56.287 -0.144 0.000 0.933 187 K CB -0.817 31.562 32.500 -0.201 0.000 0.717 187 K HN 0.486 nan 8.250 nan 0.000 0.442 188 F N 1.290 121.164 119.950 -0.126 0.000 2.216 188 F HA -0.194 4.331 4.527 -0.003 0.000 0.300 188 F C 2.340 178.051 175.800 -0.148 0.000 1.085 188 F CA 1.070 59.006 58.000 -0.107 0.000 1.326 188 F CB -0.162 38.772 39.000 -0.110 0.000 1.027 188 F HN 0.030 nan 8.300 nan 0.000 0.497 189 A N 0.128 122.894 122.820 -0.090 0.000 1.873 189 A HA -0.129 4.190 4.320 -0.002 0.000 0.215 189 A C 2.188 179.655 177.584 -0.195 0.000 1.186 189 A CA 1.261 53.058 52.037 -0.399 0.000 0.616 189 A CB -1.037 17.386 19.000 -0.962 0.000 0.823 189 A HN 0.350 nan 8.150 nan 0.000 0.442 190 L N -0.263 120.991 121.223 0.052 0.000 1.997 190 L HA -0.295 4.043 4.340 -0.002 0.000 0.216 190 L C 2.549 179.633 176.870 0.357 0.000 1.074 190 L CA 2.007 57.077 54.840 0.384 0.000 0.763 190 L CB -0.664 41.551 42.059 0.260 0.000 0.890 190 L HN 0.460 nan 8.230 nan 0.000 0.434 191 D N -0.101 120.378 120.400 0.131 0.000 2.084 191 D HA -0.150 4.489 4.640 -0.002 0.000 0.194 191 D C 2.069 178.411 176.300 0.070 0.000 0.990 191 D CA 1.631 55.673 54.000 0.069 0.000 0.826 191 D CB -0.324 40.419 40.800 -0.095 0.000 0.971 191 D HN 0.248 nan 8.370 nan 0.000 0.453 192 G N -0.411 108.410 108.800 0.035 0.000 2.491 192 G HA2 -0.306 3.652 3.960 -0.002 0.000 0.218 192 G HA3 -0.306 3.652 3.960 -0.002 0.000 0.218 192 G C 1.734 176.668 174.900 0.057 0.000 1.180 192 G CA 0.912 46.030 45.100 0.030 0.000 0.774 192 G HN 0.406 nan 8.290 nan 0.000 0.562 193 F N 0.142 120.064 119.950 -0.045 0.000 2.128 193 F HA 0.158 4.683 4.527 -0.002 0.000 0.295 193 F C 2.373 178.077 175.800 -0.159 0.000 1.100 193 F CA 1.234 59.178 58.000 -0.095 0.000 1.260 193 F CB -0.015 38.970 39.000 -0.026 0.000 1.009 193 F HN 0.121 nan 8.300 nan 0.000 0.476 194 F N -0.059 119.932 119.950 0.069 0.000 2.206 194 F HA -0.141 4.385 4.527 -0.003 0.000 0.298 194 F C 2.570 178.276 175.800 -0.156 0.000 1.090 194 F CA 1.256 59.210 58.000 -0.077 0.000 1.323 194 F CB -0.723 38.339 39.000 0.104 0.000 1.028 194 F HN -0.153 nan 8.300 nan 0.000 0.492 195 S N -0.869 114.871 115.700 0.065 0.000 2.419 195 S HA -0.196 4.272 4.470 -0.002 0.000 0.233 195 S C 2.184 176.724 174.600 -0.100 0.000 1.016 195 S CA 1.262 59.456 58.200 -0.010 0.000 0.974 195 S CB -0.390 62.813 63.200 0.005 0.000 0.786 195 S HN 0.364 nan 8.310 nan 0.000 0.492 196 S N 1.964 117.561 115.700 -0.171 0.000 2.362 196 S HA -0.004 4.465 4.470 -0.002 0.000 0.221 196 S C 1.922 176.328 174.600 -0.323 0.000 1.032 196 S CA 1.051 59.121 58.200 -0.216 0.000 0.973 196 S CB -0.432 62.638 63.200 -0.216 0.000 0.849 196 S HN 0.647 nan 8.310 nan 0.000 0.465 197 I N -0.555 119.706 120.570 -0.515 0.000 2.546 197 I HA 0.018 4.186 4.170 -0.002 0.000 0.255 197 I C 2.519 178.191 176.117 -0.741 0.000 1.163 197 I CA 1.073 61.967 61.300 -0.676 0.000 1.457 197 I CB -0.527 36.966 38.000 -0.843 0.000 1.092 197 I HN 0.203 nan 8.210 nan 0.000 0.434 198 R N 1.923 122.177 120.500 -0.410 0.000 2.083 198 R HA -0.148 4.191 4.340 -0.002 0.000 0.237 198 R C 2.242 178.456 176.300 -0.144 0.000 1.137 198 R CA 1.566 57.536 56.100 -0.217 0.000 0.951 198 R CB -0.069 30.198 30.300 -0.056 0.000 0.851 198 R HN 0.352 nan 8.270 nan 0.000 0.434 199 K N 0.566 120.883 120.400 -0.138 0.000 2.147 199 K HA -0.155 4.163 4.320 -0.002 0.000 0.205 199 K C 1.901 178.454 176.600 -0.079 0.000 1.049 199 K CA 1.446 57.684 56.287 -0.081 0.000 0.936 199 K CB -0.085 32.370 32.500 -0.075 0.000 0.722 199 K HN 0.457 nan 8.250 nan 0.000 0.446 200 E N -0.176 119.923 120.200 -0.169 0.000 2.106 200 E HA -0.157 4.191 4.350 -0.002 0.000 0.192 200 E C 1.791 178.417 176.600 0.044 0.000 0.984 200 E CA 0.942 57.275 56.400 -0.111 0.000 0.806 200 E CB -0.125 29.454 29.700 -0.202 0.000 0.750 200 E HN 0.302 nan 8.360 nan 0.000 0.458 201 Y N 0.617 120.906 120.300 -0.019 0.000 2.373 201 Y HA -0.001 4.548 4.550 -0.002 0.000 0.293 201 Y C 2.397 178.293 175.900 -0.005 0.000 1.129 201 Y CA 0.229 58.325 58.100 -0.007 0.000 1.226 201 Y CB -0.436 38.024 38.460 -0.000 0.000 1.000 201 Y HN -0.086 nan 8.280 nan 0.000 0.549 202 S N -0.823 114.958 115.700 0.135 0.000 2.547 202 S HA -0.057 4.412 4.470 -0.002 0.000 0.235 202 S C 2.035 176.667 174.600 0.053 0.000 0.980 202 S CA 1.016 59.261 58.200 0.075 0.000 0.941 202 S CB -0.222 63.003 63.200 0.042 0.000 0.763 202 S HN 0.386 nan 8.310 nan 0.000 0.532 203 V N 0.734 120.682 119.914 0.057 0.000 3.137 203 V HA 0.121 4.240 4.120 -0.002 0.000 0.236 203 V C 1.748 177.869 176.094 0.046 0.000 1.260 203 V CA 1.125 63.449 62.300 0.039 0.000 1.244 203 V CB -0.119 31.718 31.823 0.023 0.000 1.016 203 V HN 0.482 nan 8.190 nan 0.000 0.477 204 S N 0.820 116.561 115.700 0.068 0.000 2.603 204 S HA 0.066 4.535 4.470 -0.002 0.000 0.229 204 S C 0.814 175.445 174.600 0.051 0.000 0.972 204 S CA 0.043 58.282 58.200 0.065 0.000 0.935 204 S CB -0.422 62.834 63.200 0.094 0.000 0.769 204 S HN 0.651 nan 8.310 nan 0.000 0.536 205 R N -0.026 120.505 120.500 0.052 0.000 2.992 205 R HA -0.101 4.238 4.340 -0.002 0.000 0.263 205 R C -1.325 174.971 176.300 -0.007 0.000 0.902 205 R CA 0.330 56.445 56.100 0.026 0.000 0.667 205 R CB -2.657 27.650 30.300 0.013 0.000 1.504 205 R HN 0.412 nan 8.270 nan 0.000 0.489 206 V N 2.014 121.909 119.914 -0.032 0.000 2.407 206 V HA 0.193 4.312 4.120 -0.002 0.000 0.291 206 V C 1.343 177.331 176.094 -0.176 0.000 1.018 206 V CA -0.607 61.597 62.300 -0.159 0.000 0.842 206 V CB 1.797 33.409 31.823 -0.351 0.000 0.996 206 V HN 0.470 nan 8.190 nan 0.000 0.426 207 N N 3.572 122.197 118.700 -0.125 0.000 2.542 207 N HA 0.063 4.801 4.740 -0.002 0.000 0.234 207 N C -0.360 175.095 175.510 -0.092 0.000 1.257 207 N CA -0.138 52.866 53.050 -0.077 0.000 0.883 207 N CB 0.297 38.756 38.487 -0.047 0.000 1.197 207 N HN 0.455 nan 8.380 nan 0.000 0.488 208 V N 1.952 121.763 119.914 -0.172 0.000 2.348 208 V HA 0.098 4.216 4.120 -0.002 0.000 0.270 208 V C 0.439 176.547 176.094 0.024 0.000 1.037 208 V CA -0.725 61.500 62.300 -0.124 0.000 0.872 208 V CB 0.891 32.559 31.823 -0.257 0.000 1.002 208 V HN 0.298 nan 8.190 nan 0.000 0.464 209 S N 6.281 122.005 115.700 0.040 0.000 2.580 209 S HA 0.666 5.135 4.470 -0.002 0.000 0.274 209 S C -0.531 174.120 174.600 0.086 0.000 1.329 209 S CA -0.489 57.752 58.200 0.069 0.000 1.036 209 S CB 0.929 64.147 63.200 0.031 0.000 0.919 209 S HN 0.503 nan 8.310 nan 0.000 0.515 210 I N 2.032 122.654 120.570 0.087 0.000 2.447 210 I HA 0.286 4.455 4.170 -0.002 0.000 0.287 210 I C -0.586 175.533 176.117 0.004 0.000 1.023 210 I CA -0.395 60.937 61.300 0.053 0.000 1.083 210 I CB 2.284 40.345 38.000 0.102 0.000 1.245 210 I HN 0.661 nan 8.210 nan 0.000 0.434 211 T N 7.080 121.610 114.554 -0.039 0.000 2.842 211 T HA 0.379 4.728 4.350 -0.002 0.000 0.308 211 T C -0.492 174.171 174.700 -0.062 0.000 1.041 211 T CA -0.348 61.721 62.100 -0.051 0.000 0.964 211 T CB 0.970 69.800 68.868 -0.062 0.000 0.972 211 T HN 0.224 nan 8.240 nan 0.000 0.460 212 L N 4.175 125.378 121.223 -0.033 0.000 2.281 212 L HA 0.500 4.838 4.340 -0.002 0.000 0.285 212 L C -0.562 176.305 176.870 -0.004 0.000 1.074 212 L CA -0.292 54.543 54.840 -0.008 0.000 0.817 212 L CB 0.092 42.171 42.059 0.034 0.000 1.168 212 L HN 0.701 nan 8.230 nan 0.000 0.434 213 C N 4.952 124.258 119.300 0.010 0.000 2.273 213 C HA 0.512 4.971 4.460 -0.002 0.000 0.328 213 C C 0.087 175.137 174.990 0.101 0.000 1.275 213 C CA -1.064 57.973 59.018 0.032 0.000 1.704 213 C CB 0.560 28.308 27.740 0.013 0.000 2.326 213 C HN 0.555 nan 8.230 nan 0.000 0.517 214 V N 6.056 126.083 119.914 0.189 0.000 2.304 214 V HA 0.308 4.427 4.120 -0.002 0.000 0.269 214 V C 0.092 176.318 176.094 0.220 0.000 1.036 214 V CA -0.028 62.398 62.300 0.210 0.000 0.840 214 V CB 0.201 32.179 31.823 0.258 0.000 1.036 214 V HN 0.693 nan 8.190 nan 0.000 0.466 215 L N 3.902 125.236 121.223 0.185 0.000 2.325 215 L HA 0.734 5.073 4.340 -0.002 0.000 0.279 215 L C 1.093 178.067 176.870 0.173 0.000 1.054 215 L CA -0.189 54.772 54.840 0.201 0.000 0.804 215 L CB 1.456 43.630 42.059 0.192 0.000 1.200 215 L HN 0.679 nan 8.230 nan 0.000 0.436 216 G N 1.304 110.193 108.800 0.149 0.000 2.531 216 G HA2 0.389 4.348 3.960 -0.002 0.000 0.281 216 G HA3 0.389 4.348 3.960 -0.002 0.000 0.281 216 G C -0.693 174.260 174.900 0.089 0.000 1.382 216 G CA -0.786 44.372 45.100 0.098 0.000 1.045 216 G HN 0.397 nan 8.290 nan 0.000 0.533 217 L N 0.332 121.579 121.223 0.041 0.000 2.601 217 L HA 0.189 4.528 4.340 -0.002 0.000 0.277 217 L C -0.338 176.570 176.870 0.064 0.000 1.219 217 L CA 0.232 55.090 54.840 0.031 0.000 0.915 217 L CB -0.056 41.998 42.059 -0.009 0.000 1.160 217 L HN 0.131 nan 8.230 nan 0.000 0.494 218 I N 4.384 125.002 120.570 0.080 0.000 2.509 218 I HA 0.216 4.384 4.170 -0.002 0.000 0.293 218 I C 0.077 176.237 176.117 0.072 0.000 1.020 218 I CA -0.744 60.622 61.300 0.109 0.000 1.088 218 I CB 1.532 39.614 38.000 0.137 0.000 1.267 218 I HN 0.618 nan 8.210 nan 0.000 0.430 219 D N 2.754 123.198 120.400 0.072 0.000 2.841 219 D HA -0.041 4.598 4.640 -0.002 0.000 0.244 219 D C 0.518 176.842 176.300 0.041 0.000 1.228 219 D CA -0.253 53.776 54.000 0.047 0.000 0.872 219 D CB -0.612 40.214 40.800 0.044 0.000 1.082 219 D HN 0.566 nan 8.370 nan 0.000 0.457 220 T N -3.318 111.261 114.554 0.042 0.000 2.918 220 T HA 0.110 4.459 4.350 -0.002 0.000 0.302 220 T C 1.136 175.850 174.700 0.024 0.000 1.045 220 T CA -0.616 61.504 62.100 0.034 0.000 1.114 220 T CB 1.540 70.431 68.868 0.039 0.000 0.965 220 T HN 0.139 nan 8.240 nan 0.000 0.540 221 E N 1.353 121.564 120.200 0.019 0.000 2.130 221 E HA -0.160 4.189 4.350 -0.002 0.000 0.196 221 E C 2.090 178.698 176.600 0.012 0.000 0.998 221 E CA 1.724 58.132 56.400 0.013 0.000 0.806 221 E CB -0.395 29.311 29.700 0.010 0.000 0.738 221 E HN 0.789 nan 8.360 nan 0.000 0.459 222 T N 0.602 115.167 114.554 0.018 0.000 2.777 222 T HA -0.095 4.254 4.350 -0.002 0.000 0.266 222 T C 1.949 176.655 174.700 0.010 0.000 1.040 222 T CA 1.235 63.347 62.100 0.020 0.000 1.141 222 T CB -0.076 68.812 68.868 0.034 0.000 0.868 222 T HN 0.253 nan 8.240 nan 0.000 0.444 223 A N 0.749 123.575 122.820 0.010 0.000 2.081 223 A HA 0.213 4.532 4.320 -0.002 0.000 0.214 223 A C 1.998 179.575 177.584 -0.011 0.000 1.158 223 A CA 0.603 52.636 52.037 -0.006 0.000 0.724 223 A CB -0.273 18.728 19.000 0.003 0.000 0.826 223 A HN 0.258 nan 8.150 nan 0.000 0.463 224 M N -0.793 118.806 119.600 -0.002 0.000 2.556 224 M HA 0.161 4.640 4.480 -0.002 0.000 0.245 224 M C 1.547 177.842 176.300 -0.008 0.000 1.128 224 M CA 0.983 56.280 55.300 -0.005 0.000 1.069 224 M CB -0.603 31.999 32.600 0.003 0.000 1.469 224 M HN 0.486 nan 8.290 nan 0.000 0.494 225 K N -0.736 119.659 120.400 -0.007 0.000 2.373 225 K HA 0.310 4.628 4.320 -0.002 0.000 0.200 225 K C 1.420 178.012 176.600 -0.013 0.000 1.054 225 K CA 0.388 56.670 56.287 -0.008 0.000 1.065 225 K CB 0.567 33.065 32.500 -0.004 0.000 0.886 225 K HN 0.101 nan 8.250 nan 0.000 0.546 226 A N 0.190 122.999 122.820 -0.018 0.000 2.063 226 A HA 0.242 4.561 4.320 -0.002 0.000 0.211 226 A C 1.534 179.096 177.584 -0.036 0.000 1.177 226 A CA 0.820 52.841 52.037 -0.026 0.000 0.759 226 A CB 0.202 19.184 19.000 -0.031 0.000 0.857 226 A HN 0.150 nan 8.150 nan 0.000 0.468 227 V N 0.640 120.531 119.914 -0.038 0.000 3.043 227 V HA 0.286 4.405 4.120 -0.002 0.000 0.357 227 V C 1.470 177.543 176.094 -0.036 0.000 1.372 227 V CA 0.965 63.238 62.300 -0.045 0.000 1.214 227 V CB -0.820 30.969 31.823 -0.057 0.000 1.224 227 V HN 0.480 nan 8.190 nan 0.000 0.507 228 S N -1.113 114.570 115.700 -0.028 0.000 2.603 228 S HA 0.280 4.749 4.470 -0.002 0.000 0.220 228 S C 1.320 175.906 174.600 -0.023 0.000 0.967 228 S CA 0.791 58.978 58.200 -0.023 0.000 0.920 228 S CB 0.192 63.382 63.200 -0.017 0.000 0.773 228 S HN 1.047 nan 8.310 nan 0.000 0.529 229 G N 0.423 109.208 108.800 -0.026 0.000 3.695 229 G HA2 0.426 4.385 3.960 -0.002 0.000 0.277 229 G HA3 0.426 4.385 3.960 -0.002 0.000 0.277 229 G C -0.052 174.832 174.900 -0.027 0.000 1.001 229 G CA -0.179 44.907 45.100 -0.023 0.000 0.837 229 G HN 0.451 nan 8.290 nan 0.000 0.492 236 A N 1.335 124.177 122.820 0.037 0.000 2.306 236 A HA 0.842 5.161 4.320 -0.002 0.000 0.314 236 A C -2.727 174.970 177.584 0.187 0.000 1.164 236 A CA -1.801 50.282 52.037 0.077 0.000 0.822 236 A CB 0.007 19.000 19.000 -0.012 0.000 1.130 236 A HN 0.469 nan 8.150 nan 0.000 0.496 237 P HA 0.032 nan 4.420 nan 0.000 0.263 237 P C 0.373 177.780 177.300 0.178 0.000 1.195 237 P CA 0.081 63.285 63.100 0.173 0.000 0.762 237 P CB 0.573 32.372 31.700 0.164 0.000 0.799 238 K N 3.651 124.118 120.400 0.112 0.000 2.097 238 K HA -0.213 4.106 4.320 -0.002 0.000 0.205 238 K C 1.728 178.359 176.600 0.052 0.000 1.050 238 K CA 1.370 57.702 56.287 0.074 0.000 0.938 238 K CB -0.348 32.188 32.500 0.059 0.000 0.718 238 K HN 0.374 nan 8.250 nan 0.000 0.442 239 E N 1.703 121.954 120.200 0.086 0.000 2.017 239 E HA -0.255 4.093 4.350 -0.002 0.000 0.193 239 E C 2.232 178.935 176.600 0.171 0.000 0.997 239 E CA 1.313 57.807 56.400 0.157 0.000 0.804 239 E CB -0.072 29.712 29.700 0.140 0.000 0.757 239 E HN 0.427 nan 8.360 nan 0.000 0.448 240 E N 0.004 120.243 120.200 0.066 0.000 2.160 240 E HA -0.219 4.129 4.350 -0.002 0.000 0.195 240 E C 2.122 178.484 176.600 -0.396 0.000 0.991 240 E CA 1.111 57.472 56.400 -0.066 0.000 0.810 240 E CB -0.189 29.548 29.700 0.063 0.000 0.742 240 E HN 0.432 nan 8.360 nan 0.000 0.466 241 C N 0.079 119.078 119.300 -0.503 0.000 2.453 241 C HA 0.012 4.470 4.460 -0.002 0.000 0.277 241 C C 2.891 177.650 174.990 -0.384 0.000 1.262 241 C CA 1.259 59.799 59.018 -0.797 0.000 1.718 241 C CB -1.043 26.466 27.740 -0.385 0.000 2.031 241 C HN 0.551 nan 8.230 nan 0.000 0.480 242 A N 0.287 123.012 122.820 -0.157 0.000 1.908 242 A HA -0.127 4.191 4.320 -0.002 0.000 0.218 242 A C 2.090 179.574 177.584 -0.166 0.000 1.181 242 A CA 1.964 53.968 52.037 -0.056 0.000 0.627 242 A CB -0.895 18.185 19.000 0.132 0.000 0.818 242 A HN 0.651 nan 8.150 nan 0.000 0.445 243 L N -0.237 120.790 121.223 -0.328 0.000 2.017 243 L HA -0.123 4.216 4.340 -0.002 0.000 0.208 243 L C 2.139 178.743 176.870 -0.444 0.000 1.073 243 L CA 2.740 57.230 54.840 -0.584 0.000 0.745 243 L CB -0.817 40.801 42.059 -0.736 0.000 0.894 243 L HN 0.409 nan 8.230 nan 0.000 0.432 244 E N -0.361 119.599 120.200 -0.400 0.000 2.204 244 E HA -0.178 4.171 4.350 -0.002 0.000 0.195 244 E C 2.096 178.523 176.600 -0.289 0.000 0.990 244 E CA 1.477 57.671 56.400 -0.344 0.000 0.821 244 E CB -0.263 29.226 29.700 -0.351 0.000 0.750 244 E HN 0.648 nan 8.360 nan 0.000 0.477 245 I N -0.354 120.061 120.570 -0.258 0.000 2.233 245 I HA -0.203 3.966 4.170 -0.002 0.000 0.243 245 I C 2.026 178.035 176.117 -0.180 0.000 1.093 245 I CA 0.703 61.896 61.300 -0.179 0.000 1.380 245 I CB -0.199 37.727 38.000 -0.124 0.000 1.067 245 I HN 0.099 nan 8.210 nan 0.000 0.413 246 I N 0.730 121.179 120.570 -0.202 0.000 2.208 246 I HA -0.324 3.845 4.170 -0.002 0.000 0.245 246 I C 2.580 178.532 176.117 -0.275 0.000 1.097 246 I CA 1.476 62.668 61.300 -0.180 0.000 1.363 246 I CB -0.434 37.479 38.000 -0.145 0.000 1.051 246 I HN 0.162 nan 8.210 nan 0.000 0.413 247 K N 0.731 120.825 120.400 -0.509 0.000 2.009 247 K HA -0.183 4.136 4.320 -0.002 0.000 0.210 247 K C 2.196 178.619 176.600 -0.294 0.000 1.049 247 K CA 1.772 57.645 56.287 -0.690 0.000 0.929 247 K CB -0.616 31.443 32.500 -0.735 0.000 0.714 247 K HN 0.478 nan 8.250 nan 0.000 0.440 248 G N 0.311 108.978 108.800 -0.222 0.000 2.446 248 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.217 248 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.217 248 G C 1.547 176.392 174.900 -0.092 0.000 1.168 248 G CA 1.129 46.144 45.100 -0.142 0.000 0.771 248 G HN 0.458 nan 8.290 nan 0.000 0.551 249 G N 0.953 109.701 108.800 -0.088 0.000 2.408 249 G HA2 0.087 4.045 3.960 -0.002 0.000 0.217 249 G HA3 0.087 4.045 3.960 -0.002 0.000 0.217 249 G C 2.042 176.936 174.900 -0.010 0.000 1.150 249 G CA 1.487 46.559 45.100 -0.047 0.000 0.776 249 G HN 0.641 nan 8.290 nan 0.000 0.542 250 A N 0.778 123.604 122.820 0.011 0.000 1.877 250 A HA 0.080 4.399 4.320 -0.002 0.000 0.216 250 A C 2.394 180.025 177.584 0.078 0.000 1.186 250 A CA 1.265 53.355 52.037 0.088 0.000 0.620 250 A CB -0.450 18.697 19.000 0.244 0.000 0.822 250 A HN 0.341 nan 8.150 nan 0.000 0.443 251 L N -2.136 119.123 121.223 0.060 0.000 2.201 251 L HA -0.076 4.263 4.340 -0.002 0.000 0.212 251 L C 0.759 177.640 176.870 0.018 0.000 1.105 251 L CA 1.051 55.919 54.840 0.047 0.000 0.775 251 L CB -0.337 41.739 42.059 0.029 0.000 0.913 251 L HN 0.495 nan 8.230 nan 0.000 0.440 252 R N -0.625 119.876 120.500 0.003 0.000 3.644 252 R HA -0.132 4.207 4.340 -0.002 0.000 0.308 252 R C -0.320 175.973 176.300 -0.011 0.000 1.161 252 R CA 0.134 56.233 56.100 -0.001 0.000 0.819 252 R CB -2.265 28.041 30.300 0.010 0.000 1.363 252 R HN 0.487 nan 8.270 nan 0.000 0.479 253 Q N 0.919 120.699 119.800 -0.032 0.000 2.373 253 Q HA 0.071 4.410 4.340 -0.002 0.000 0.255 253 Q C 0.853 176.822 176.000 -0.052 0.000 0.980 253 Q CA -0.010 55.764 55.803 -0.049 0.000 0.882 253 Q CB 0.721 29.409 28.738 -0.084 0.000 1.249 253 Q HN 0.272 nan 8.270 nan 0.000 0.438 254 E N 1.109 121.283 120.200 -0.044 0.000 2.107 254 E HA -0.086 4.263 4.350 -0.002 0.000 0.191 254 E C -0.136 176.433 176.600 -0.051 0.000 0.982 254 E CA 0.924 57.308 56.400 -0.028 0.000 0.809 254 E CB 0.372 30.068 29.700 -0.006 0.000 0.756 254 E HN 0.510 nan 8.360 nan 0.000 0.459 255 E N 0.169 120.302 120.200 -0.111 0.000 2.343 255 E HA 0.473 4.822 4.350 -0.002 0.000 0.270 255 E C -1.357 174.975 176.600 -0.447 0.000 0.895 255 E CA -0.564 55.721 56.400 -0.193 0.000 0.767 255 E CB 3.164 32.822 29.700 -0.072 0.000 1.248 255 E HN -0.185 nan 8.360 nan 0.000 0.440 256 V N 2.227 121.851 119.914 -0.483 0.000 2.760 256 V HA 0.422 4.540 4.120 -0.002 0.000 0.309 256 V C -1.544 174.314 176.094 -0.393 0.000 1.077 256 V CA -0.810 61.187 62.300 -0.505 0.000 0.910 256 V CB 1.456 33.150 31.823 -0.215 0.000 1.008 256 V HN 0.576 nan 8.190 nan 0.000 0.424 257 Y N 3.487 123.825 120.300 0.063 0.000 2.409 257 Y HA 0.731 5.280 4.550 -0.002 0.000 0.343 257 Y C -0.897 175.100 175.900 0.161 0.000 0.973 257 Y CA -0.964 57.190 58.100 0.089 0.000 1.064 257 Y CB 2.117 40.611 38.460 0.057 0.000 1.207 257 Y HN 0.656 nan 8.280 nan 0.000 0.452 258 Y N 2.558 122.956 120.300 0.164 0.000 2.330 258 Y HA 0.482 5.031 4.550 -0.002 0.000 0.324 258 Y C -1.836 174.118 175.900 0.090 0.000 1.093 258 Y CA -0.777 57.381 58.100 0.096 0.000 1.103 258 Y CB 1.486 39.975 38.460 0.050 0.000 1.183 258 Y HN 0.797 nan 8.280 nan 0.000 0.433 259 D N 1.665 121.822 120.400 -0.405 0.000 2.623 259 D HA 0.300 4.939 4.640 -0.002 0.000 0.241 259 D C 0.008 176.090 176.300 -0.364 0.000 1.241 259 D CA -0.291 53.523 54.000 -0.310 0.000 0.788 259 D CB 2.219 42.973 40.800 -0.076 0.000 1.413 259 D HN 0.350 nan 8.370 nan 0.000 0.429 260 S N -0.127 115.428 115.700 -0.243 0.000 2.420 260 S HA -0.056 4.413 4.470 -0.002 0.000 0.237 260 S C 0.936 175.462 174.600 -0.124 0.000 1.023 260 S CA 0.909 59.004 58.200 -0.175 0.000 0.991 260 S CB -0.180 62.958 63.200 -0.104 0.000 0.792 260 S HN 0.398 nan 8.310 nan 0.000 0.488 261 S N -0.480 115.166 115.700 -0.090 0.000 2.525 261 S HA 0.610 5.078 4.470 -0.002 0.000 0.290 261 S C 0.773 175.392 174.600 0.031 0.000 1.152 261 S CA -0.311 57.865 58.200 -0.040 0.000 1.072 261 S CB 1.378 64.559 63.200 -0.032 0.000 1.027 261 S HN 0.286 nan 8.310 nan 0.000 0.500 262 L N 3.895 125.188 121.223 0.116 0.000 2.446 262 L HA 0.310 4.649 4.340 -0.002 0.000 0.219 262 L C 1.856 178.894 176.870 0.280 0.000 1.116 262 L CA 0.614 55.559 54.840 0.176 0.000 0.844 262 L CB -1.641 40.529 42.059 0.185 0.000 0.970 262 L HN 0.928 nan 8.230 nan 0.000 0.457 263 W N 0.455 121.744 121.300 -0.018 0.000 2.381 263 W HA -0.034 4.626 4.660 -0.001 0.000 0.301 263 W C 2.585 179.092 176.519 -0.020 0.000 1.205 263 W CA 1.754 59.090 57.345 -0.015 0.000 1.285 263 W CB -1.252 28.201 29.460 -0.012 0.000 1.133 263 W HN 0.235 nan 8.180 nan 0.000 0.521 264 T N -0.164 114.518 114.554 0.213 0.000 2.652 264 T HA -0.242 4.107 4.350 -0.002 0.000 0.267 264 T C 1.901 176.626 174.700 0.042 0.000 1.039 264 T CA 2.863 65.025 62.100 0.103 0.000 1.153 264 T CB -0.938 67.970 68.868 0.067 0.000 0.863 264 T HN 0.303 nan 8.240 nan 0.000 0.428 265 T N 1.599 116.182 114.554 0.048 0.000 2.803 265 T HA -0.044 4.305 4.350 -0.002 0.000 0.269 265 T C 2.006 176.684 174.700 -0.037 0.000 1.052 265 T CA 0.998 63.111 62.100 0.021 0.000 1.136 265 T CB -0.805 68.121 68.868 0.096 0.000 0.864 265 T HN 0.345 nan 8.240 nan 0.000 0.467 266 L N 0.087 121.305 121.223 -0.008 0.000 2.093 266 L HA 0.137 4.476 4.340 -0.002 0.000 0.208 266 L C 2.481 179.301 176.870 -0.084 0.000 1.085 266 L CA 1.018 55.836 54.840 -0.037 0.000 0.755 266 L CB -0.582 41.450 42.059 -0.046 0.000 0.904 266 L HN 0.262 nan 8.230 nan 0.000 0.435 267 L N -0.547 120.631 121.223 -0.076 0.000 2.627 267 L HA -0.006 4.332 4.340 -0.002 0.000 0.233 267 L C 1.993 178.783 176.870 -0.134 0.000 1.144 267 L CA 0.260 55.053 54.840 -0.078 0.000 0.892 267 L CB -0.107 41.934 42.059 -0.029 0.000 1.039 267 L HN 0.257 nan 8.230 nan 0.000 0.442 268 I N -0.809 119.611 120.570 -0.251 0.000 2.494 268 I HA -0.044 4.124 4.170 -0.002 0.000 0.250 268 I C 1.128 176.997 176.117 -0.413 0.000 1.112 268 I CA 0.118 61.179 61.300 -0.398 0.000 1.438 268 I CB 0.109 37.684 38.000 -0.709 0.000 1.111 268 I HN 0.186 nan 8.210 nan 0.000 0.431 269 R N 2.429 122.690 120.500 -0.397 0.000 2.640 269 R HA 0.011 4.350 4.340 -0.002 0.000 0.270 269 R C -0.023 176.225 176.300 -0.086 0.000 1.024 269 R CA 0.142 56.145 56.100 -0.162 0.000 1.085 269 R CB -0.055 30.232 30.300 -0.021 0.000 0.963 269 R HN 0.075 nan 8.270 nan 0.000 0.426 270 N N 3.003 121.682 118.700 -0.036 0.000 2.696 270 N HA 0.207 4.946 4.740 -0.002 0.000 0.246 270 N C -2.204 173.302 175.510 -0.006 0.000 1.057 270 N CA -2.321 50.713 53.050 -0.027 0.000 0.867 270 N CB 1.552 40.021 38.487 -0.030 0.000 1.141 270 N HN 0.258 nan 8.380 nan 0.000 0.517 271 P HA 0.072 nan 4.420 nan 0.000 0.222 271 P C 0.932 178.231 177.300 -0.002 0.000 1.153 271 P CA 0.683 63.783 63.100 0.000 0.000 0.798 271 P CB 0.529 32.227 31.700 -0.002 0.000 0.796 272 S N -0.358 115.338 115.700 -0.007 0.000 2.428 272 S HA -0.102 4.366 4.470 -0.002 0.000 0.230 272 S C 1.994 176.592 174.600 -0.004 0.000 1.014 272 S CA 0.713 58.909 58.200 -0.006 0.000 0.957 272 S CB -0.513 62.682 63.200 -0.008 0.000 0.784 272 S HN 0.162 nan 8.310 nan 0.000 0.499 273 R N 1.655 122.153 120.500 -0.004 0.000 2.092 273 R HA -0.031 4.308 4.340 -0.002 0.000 0.231 273 R C 1.927 178.226 176.300 -0.000 0.000 1.119 273 R CA 1.211 57.309 56.100 -0.003 0.000 0.970 273 R CB -0.074 30.223 30.300 -0.005 0.000 0.864 273 R HN 0.289 nan 8.270 nan 0.000 0.440 274 K N 0.395 120.797 120.400 0.003 0.000 2.009 274 K HA -0.145 4.174 4.320 -0.002 0.000 0.210 274 K C 2.117 178.718 176.600 0.002 0.000 1.049 274 K CA 1.933 58.223 56.287 0.005 0.000 0.929 274 K CB -0.275 32.230 32.500 0.009 0.000 0.714 274 K HN 0.206 nan 8.250 nan 0.000 0.440 275 I N 1.342 121.913 120.570 0.001 0.000 2.151 275 I HA -0.326 3.842 4.170 -0.002 0.000 0.243 275 I C 2.316 178.432 176.117 -0.002 0.000 1.080 275 I CA 1.405 62.705 61.300 -0.001 0.000 1.339 275 I CB -0.419 37.580 38.000 -0.002 0.000 1.039 275 I HN 0.137 nan 8.210 nan 0.000 0.409 276 L N 0.250 121.471 121.223 -0.002 0.000 2.017 276 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 276 L C 2.543 179.410 176.870 -0.004 0.000 1.073 276 L CA 1.503 56.341 54.840 -0.003 0.000 0.745 276 L CB -0.705 41.352 42.059 -0.003 0.000 0.894 276 L HN 0.221 nan 8.230 nan 0.000 0.432 277 E N -0.303 119.895 120.200 -0.004 0.000 2.070 277 E HA -0.311 4.037 4.350 -0.002 0.000 0.197 277 E C 2.377 178.974 176.600 -0.005 0.000 1.004 277 E CA 2.082 58.478 56.400 -0.006 0.000 0.805 277 E CB -0.480 29.216 29.700 -0.006 0.000 0.744 277 E HN 0.574 nan 8.360 nan 0.000 0.451 278 F N 1.248 121.197 119.950 -0.003 0.000 2.216 278 F HA 0.082 4.607 4.527 -0.002 0.000 0.300 278 F C 2.465 178.263 175.800 -0.002 0.000 1.085 278 F CA 1.403 59.402 58.000 -0.001 0.000 1.326 278 F CB -1.416 37.584 39.000 0.000 0.000 1.027 278 F HN 0.174 nan 8.300 nan 0.000 0.497 279 L N -0.670 120.552 121.223 -0.003 0.000 2.713 279 L HA 0.365 4.704 4.340 -0.002 0.000 0.245 279 L C 1.966 178.834 176.870 -0.004 0.000 1.169 279 L CA 1.218 56.057 54.840 -0.003 0.000 0.962 279 L CB -3.212 38.845 42.059 -0.003 0.000 1.161 279 L HN 0.932 nan 8.230 nan 0.000 0.427 280 Y N -2.017 118.280 120.300 -0.004 0.000 2.301 280 Y HA 0.431 4.980 4.550 -0.002 0.000 0.295 280 Y C 2.118 178.015 175.900 -0.004 0.000 1.126 280 Y CA 0.849 58.946 58.100 -0.006 0.000 1.154 280 Y CB -0.964 37.491 38.460 -0.009 0.000 1.075 280 Y HN 1.071 nan 8.280 nan 0.000 0.534 281 S N 0.000 115.698 115.700 -0.003 0.000 2.498 281 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 281 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 281 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 281 S HN 0.000 nan 8.310 nan 0.000 0.517