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 3jqp_1_F DATA FIRST_RESID 6 DATA SEQUENCE FINLYTVKNP LKCKIVDKIN LVRPNSPNEV YHLEINHNGL FKYLEGHTCG DATA SEQUENCE IIPYYNEXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XQRCARLYSI DATA SEQUENCE SSSNNMENLS VAIKIHKYEX XXXXXXXXNY GYCSGFIKNL KINDDIYLTG DATA SEQUENCE AHGYFNLPND AIQKNTNFIF IATGTGISPY ISFLKKLFAY DKNNLYNRNS DATA SEQUENCE XYTGYITIYY GVYNEDSILY LNELEYFQKM YPNNINIHYV FSYKXXXXXT DATA SEQUENCE SFYVQDEIYK RKTEFLNLFN NYKCELYICG LKSIRYKVMD ILKSXXXXXE DATA SEQUENCE KKKKRVHVEV Y 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.688 175.800 -0.187 0.000 0.967 6 F CA 0.000 57.944 58.000 -0.093 0.000 1.383 6 F CB 0.000 38.969 39.000 -0.051 0.000 1.145 7 I N 3.132 123.680 120.570 -0.036 0.000 2.741 7 I HA -0.034 4.135 4.170 -0.001 0.000 0.288 7 I C 0.590 176.592 176.117 -0.193 0.000 1.192 7 I CA 0.607 61.795 61.300 -0.186 0.000 1.426 7 I CB -0.105 37.831 38.000 -0.107 0.000 1.367 7 I HN 0.282 nan 8.210 nan 0.000 0.563 8 N N 4.284 122.808 118.700 -0.292 0.000 2.727 8 N HA -0.211 4.528 4.740 -0.001 0.000 0.251 8 N C 0.438 175.819 175.510 -0.214 0.000 1.040 8 N CA 0.502 53.409 53.050 -0.239 0.000 0.712 8 N CB -0.752 37.660 38.487 -0.125 0.000 0.912 8 N HN 0.596 nan 8.380 nan 0.000 0.545 9 L N -1.025 120.034 121.223 -0.273 0.000 2.341 9 L HA 0.036 4.375 4.340 -0.001 0.000 0.214 9 L C -0.201 176.273 176.870 -0.660 0.000 1.115 9 L CA 0.975 55.565 54.840 -0.416 0.000 0.820 9 L CB 0.139 41.953 42.059 -0.409 0.000 0.944 9 L HN 0.234 nan 8.230 nan 0.000 0.452 10 Y N -1.057 119.143 120.300 -0.166 0.000 2.329 10 Y HA 0.299 4.849 4.550 -0.001 0.000 0.328 10 Y C 0.432 176.313 175.900 -0.032 0.000 0.992 10 Y CA -1.134 56.919 58.100 -0.077 0.000 1.151 10 Y CB 1.231 39.660 38.460 -0.052 0.000 1.150 10 Y HN -0.184 nan 8.280 nan 0.000 0.450 11 T N 0.287 114.907 114.554 0.111 0.000 2.771 11 T HA 0.126 4.476 4.350 -0.001 0.000 0.290 11 T C 1.439 176.226 174.700 0.144 0.000 1.005 11 T CA -0.704 61.464 62.100 0.112 0.000 0.944 11 T CB 1.023 69.932 68.868 0.069 0.000 1.147 11 T HN 0.396 nan 8.240 nan 0.000 0.534 12 V N 0.884 120.874 119.914 0.126 0.000 2.515 12 V HA -0.126 3.993 4.120 -0.001 0.000 0.250 12 V C 2.526 178.694 176.094 0.123 0.000 1.058 12 V CA 1.511 63.884 62.300 0.122 0.000 1.064 12 V CB -0.796 31.087 31.823 0.099 0.000 0.675 12 V HN 0.729 nan 8.190 nan 0.000 0.461 13 K N 1.346 121.806 120.400 0.099 0.000 2.097 13 K HA -0.096 4.224 4.320 -0.001 0.000 0.206 13 K C 0.813 177.477 176.600 0.108 0.000 1.049 13 K CA 1.297 57.637 56.287 0.088 0.000 0.933 13 K CB -0.147 32.388 32.500 0.059 0.000 0.717 13 K HN 0.647 nan 8.250 nan 0.000 0.442 14 N N 0.535 119.308 118.700 0.123 0.000 2.664 14 N HA 0.183 4.923 4.740 -0.001 0.000 0.257 14 N C -3.001 172.646 175.510 0.229 0.000 1.108 14 N CA -1.680 51.466 53.050 0.160 0.000 0.822 14 N CB 1.483 40.055 38.487 0.142 0.000 1.199 14 N HN -0.179 nan 8.380 nan 0.000 0.529 15 P HA 0.233 nan 4.420 nan 0.000 0.293 15 P C -0.661 176.654 177.300 0.025 0.000 1.298 15 P CA -0.636 62.507 63.100 0.072 0.000 0.757 15 P CB 1.147 32.764 31.700 -0.138 0.000 1.262 16 L N -0.544 120.622 121.223 -0.096 0.000 2.406 16 L HA 0.406 4.746 4.340 -0.001 0.000 0.270 16 L C 0.002 176.776 176.870 -0.160 0.000 0.982 16 L CA -0.747 53.960 54.840 -0.222 0.000 0.843 16 L CB 1.004 42.713 42.059 -0.583 0.000 1.225 16 L HN 0.187 nan 8.230 nan 0.000 0.412 17 K N 4.759 125.079 120.400 -0.133 0.000 2.382 17 K HA 0.298 4.618 4.320 -0.001 0.000 0.286 17 K C -0.964 175.445 176.600 -0.318 0.000 1.062 17 K CA -0.065 55.985 56.287 -0.395 0.000 1.000 17 K CB -0.076 32.335 32.500 -0.148 0.000 0.954 17 K HN 0.773 nan 8.250 nan 0.000 0.470 18 C N 3.253 122.312 119.300 -0.401 0.000 2.710 18 C HA 0.590 5.050 4.460 -0.001 0.000 0.367 18 C C -0.733 174.111 174.990 -0.243 0.000 1.315 18 C CA -1.051 57.817 59.018 -0.250 0.000 1.764 18 C CB 1.597 29.203 27.740 -0.222 0.000 2.182 18 C HN 0.660 nan 8.230 nan 0.000 0.491 19 K N 1.422 121.716 120.400 -0.176 0.000 2.378 19 K HA 0.547 4.867 4.320 -0.001 0.000 0.252 19 K C -0.806 175.704 176.600 -0.150 0.000 0.931 19 K CA -0.339 55.855 56.287 -0.156 0.000 0.794 19 K CB 1.513 33.941 32.500 -0.120 0.000 1.181 19 K HN 0.484 nan 8.250 nan 0.000 0.425 20 I N 2.731 123.207 120.570 -0.156 0.000 2.575 20 I HA 0.059 4.228 4.170 -0.001 0.000 0.285 20 I C 1.317 177.363 176.117 -0.119 0.000 1.085 20 I CA 0.001 61.209 61.300 -0.155 0.000 1.403 20 I CB 0.883 38.773 38.000 -0.183 0.000 1.409 20 I HN 0.308 nan 8.210 nan 0.000 0.557 21 V N 2.922 122.774 119.914 -0.103 0.000 3.250 21 V HA 0.214 4.333 4.120 -0.001 0.000 0.240 21 V C -0.048 176.013 176.094 -0.054 0.000 1.275 21 V CA 0.614 62.870 62.300 -0.072 0.000 1.206 21 V CB 0.484 32.273 31.823 -0.057 0.000 0.976 21 V HN 0.731 nan 8.190 nan 0.000 0.467 22 D N -0.426 119.943 120.400 -0.051 0.000 2.753 22 D HA 0.406 5.046 4.640 -0.001 0.000 0.224 22 D C -0.952 175.335 176.300 -0.022 0.000 1.213 22 D CA -0.385 53.604 54.000 -0.018 0.000 0.833 22 D CB 2.462 43.281 40.800 0.031 0.000 1.607 22 D HN 0.018 nan 8.370 nan 0.000 0.463 23 K N 3.094 123.493 120.400 -0.002 0.000 2.624 23 K HA 0.450 4.770 4.320 -0.001 0.000 0.200 23 K C -0.715 175.970 176.600 0.143 0.000 1.036 23 K CA -0.407 55.896 56.287 0.027 0.000 1.029 23 K CB 0.258 32.711 32.500 -0.080 0.000 1.317 23 K HN 0.400 nan 8.250 nan 0.000 0.555 24 I N 2.000 122.669 120.570 0.166 0.000 2.519 24 I HA 0.094 4.264 4.170 -0.001 0.000 0.287 24 I C 0.378 176.528 176.117 0.054 0.000 1.047 24 I CA -0.716 60.651 61.300 0.110 0.000 1.381 24 I CB 0.893 38.934 38.000 0.069 0.000 1.417 24 I HN 0.477 nan 8.210 nan 0.000 0.540 25 N N 5.474 124.138 118.700 -0.060 0.000 2.422 25 N HA 0.211 4.951 4.740 -0.001 0.000 0.264 25 N C 0.077 175.462 175.510 -0.208 0.000 1.063 25 N CA 0.052 52.951 53.050 -0.251 0.000 0.959 25 N CB 1.055 39.422 38.487 -0.201 0.000 1.087 25 N HN 0.543 nan 8.380 nan 0.000 0.483 26 L N 2.622 123.691 121.223 -0.257 0.000 2.607 26 L HA 0.177 4.517 4.340 -0.001 0.000 0.228 26 L C 0.001 176.779 176.870 -0.153 0.000 1.123 26 L CA -0.091 54.617 54.840 -0.220 0.000 0.890 26 L CB 0.253 42.146 42.059 -0.276 0.000 1.103 26 L HN 0.450 nan 8.230 nan 0.000 0.468 27 V N -3.089 116.735 119.914 -0.150 0.000 2.407 27 V HA 0.508 4.628 4.120 -0.001 0.000 0.291 27 V C 0.129 176.182 176.094 -0.069 0.000 1.018 27 V CA -1.085 61.161 62.300 -0.089 0.000 0.842 27 V CB 1.348 33.120 31.823 -0.085 0.000 0.996 27 V HN 0.087 nan 8.190 nan 0.000 0.426 28 R N 4.426 124.903 120.500 -0.038 0.000 2.919 28 R HA 0.333 4.673 4.340 -0.001 0.000 0.284 28 R C -1.538 174.750 176.300 -0.020 0.000 1.104 28 R CA -0.817 55.266 56.100 -0.029 0.000 1.207 28 R CB -0.033 30.256 30.300 -0.019 0.000 1.162 28 R HN 0.451 nan 8.270 nan 0.000 0.561 29 P HA -0.090 nan 4.420 nan 0.000 0.222 29 P C -0.218 177.082 177.300 0.001 0.000 1.147 29 P CA 1.403 64.496 63.100 -0.011 0.000 0.790 29 P CB 0.202 31.895 31.700 -0.012 0.000 0.780 30 N N -1.171 117.534 118.700 0.008 0.000 2.251 30 N HA 0.048 4.787 4.740 -0.001 0.000 0.217 30 N C 0.061 175.615 175.510 0.073 0.000 1.124 30 N CA 0.211 53.278 53.050 0.028 0.000 0.843 30 N CB 0.384 38.877 38.487 0.008 0.000 1.024 30 N HN 0.052 nan 8.380 nan 0.000 0.501 31 S N 1.266 117.001 115.700 0.057 0.000 2.454 31 S HA 0.472 4.942 4.470 -0.001 0.000 0.306 31 S C -2.407 172.212 174.600 0.031 0.000 1.100 31 S CA -1.385 56.866 58.200 0.085 0.000 1.087 31 S CB 2.015 65.251 63.200 0.059 0.000 1.019 31 S HN -0.120 nan 8.310 nan 0.000 0.480 32 P HA 0.338 nan 4.420 nan 0.000 0.256 32 P C -0.945 176.321 177.300 -0.056 0.000 1.384 32 P CA -0.074 62.999 63.100 -0.045 0.000 0.879 32 P CB -0.158 31.466 31.700 -0.126 0.000 1.403 33 N N -0.012 118.665 118.700 -0.039 0.000 2.453 33 N HA 0.341 5.080 4.740 -0.001 0.000 0.290 33 N C -0.677 174.798 175.510 -0.059 0.000 1.250 33 N CA -0.669 52.352 53.050 -0.049 0.000 0.815 33 N CB 1.283 39.742 38.487 -0.046 0.000 1.381 33 N HN -0.166 nan 8.380 nan 0.000 0.510 34 E N 0.998 121.160 120.200 -0.063 0.000 3.132 34 E HA 0.255 4.605 4.350 -0.001 0.000 0.241 34 E C -1.314 175.200 176.600 -0.143 0.000 1.196 34 E CA -0.444 55.892 56.400 -0.107 0.000 0.869 34 E CB 0.614 30.327 29.700 0.020 0.000 1.387 34 E HN 0.469 nan 8.360 nan 0.000 0.393 35 V N 0.898 120.684 119.914 -0.212 0.000 2.617 35 V HA 0.580 4.700 4.120 -0.001 0.000 0.298 35 V C -1.156 174.733 176.094 -0.342 0.000 1.048 35 V CA -0.289 61.925 62.300 -0.142 0.000 0.964 35 V CB 0.818 32.608 31.823 -0.055 0.000 1.004 35 V HN 0.356 nan 8.190 nan 0.000 0.466 36 Y N 2.569 122.846 120.300 -0.038 0.000 2.350 36 Y HA 0.479 5.028 4.550 -0.001 0.000 0.338 36 Y C -0.023 175.851 175.900 -0.043 0.000 0.961 36 Y CA -0.521 57.548 58.100 -0.053 0.000 1.100 36 Y CB 1.585 39.992 38.460 -0.088 0.000 1.179 36 Y HN 0.949 nan 8.280 nan 0.000 0.454 37 H N 4.104 123.178 119.070 0.007 0.000 2.934 37 H HA 0.395 4.950 4.556 -0.001 0.000 0.273 37 H C -1.127 174.206 175.328 0.009 0.000 1.121 37 H CA -0.006 56.035 56.048 -0.011 0.000 1.451 37 H CB 0.108 29.833 29.762 -0.062 0.000 1.469 37 H HN 0.609 nan 8.280 nan 0.000 0.476 38 L N 4.683 125.723 121.223 -0.305 0.000 2.312 38 L HA 0.244 4.584 4.340 -0.001 0.000 0.281 38 L C 0.267 176.876 176.870 -0.436 0.000 1.070 38 L CA -0.433 54.228 54.840 -0.298 0.000 0.805 38 L CB 1.269 43.169 42.059 -0.266 0.000 1.174 38 L HN 0.693 nan 8.230 nan 0.000 0.434 39 E N 3.662 123.700 120.200 -0.270 0.000 2.109 39 E HA 0.382 4.732 4.350 -0.001 0.000 0.278 39 E C -1.215 175.291 176.600 -0.156 0.000 0.954 39 E CA -0.708 55.576 56.400 -0.193 0.000 0.779 39 E CB 1.061 30.730 29.700 -0.051 0.000 1.093 39 E HN 0.348 nan 8.360 nan 0.000 0.401 40 I N 4.645 125.121 120.570 -0.157 0.000 2.339 40 I HA 0.171 4.340 4.170 -0.001 0.000 0.290 40 I C -0.155 175.915 176.117 -0.079 0.000 0.994 40 I CA -0.600 60.612 61.300 -0.147 0.000 1.191 40 I CB 1.224 39.100 38.000 -0.208 0.000 1.343 40 I HN 0.479 nan 8.210 nan 0.000 0.458 41 N N 5.789 124.429 118.700 -0.101 0.000 2.458 41 N HA 0.250 4.989 4.740 -0.001 0.000 0.270 41 N C -0.784 174.675 175.510 -0.084 0.000 1.102 41 N CA -0.119 52.857 53.050 -0.123 0.000 0.967 41 N CB 0.303 38.717 38.487 -0.121 0.000 1.078 41 N HN 0.623 nan 8.380 nan 0.000 0.471 42 H N 0.327 119.355 119.070 -0.069 0.000 2.834 42 H HA 0.537 5.092 4.556 -0.001 0.000 0.369 42 H C -0.128 175.199 175.328 -0.001 0.000 1.174 42 H CA -0.951 55.071 56.048 -0.042 0.000 1.165 42 H CB 0.762 30.522 29.762 -0.003 0.000 1.820 42 H HN 0.298 nan 8.280 nan 0.000 0.558 43 N N 0.486 119.246 118.700 0.101 0.000 2.461 43 N HA 0.131 4.871 4.740 -0.001 0.000 0.188 43 N C 1.115 176.698 175.510 0.123 0.000 1.134 43 N CA 0.897 53.978 53.050 0.051 0.000 0.878 43 N CB 0.487 39.011 38.487 0.061 0.000 0.972 43 N HN 0.997 nan 8.380 nan 0.000 0.456 44 G N -0.293 108.739 108.800 0.386 0.000 2.175 44 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.244 44 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.244 44 G C 0.614 175.689 174.900 0.293 0.000 0.982 44 G CA 0.149 45.488 45.100 0.399 0.000 0.641 44 G HN 0.222 nan 8.290 nan 0.000 0.527 45 L N -0.378 121.019 121.223 0.289 0.000 2.395 45 L HA 0.442 4.782 4.340 -0.001 0.000 0.218 45 L C 1.212 178.233 176.870 0.252 0.000 1.130 45 L CA 0.315 55.295 54.840 0.234 0.000 0.826 45 L CB -0.801 41.378 42.059 0.200 0.000 0.941 45 L HN 0.351 nan 8.230 nan 0.000 0.451 46 F N 2.306 122.283 119.950 0.045 0.000 2.424 46 F HA 0.347 4.874 4.527 -0.001 0.000 0.356 46 F C 0.521 176.294 175.800 -0.043 0.000 1.110 46 F CA -0.582 57.389 58.000 -0.049 0.000 1.161 46 F CB 0.320 39.169 39.000 -0.252 0.000 1.115 46 F HN -0.144 nan 8.300 nan 0.000 0.507 47 K N 7.908 128.200 120.400 -0.180 0.000 2.307 47 K HA 0.311 4.631 4.320 -0.001 0.000 0.263 47 K C -1.570 174.947 176.600 -0.139 0.000 0.973 47 K CA -0.649 55.532 56.287 -0.178 0.000 0.846 47 K CB 1.947 34.394 32.500 -0.090 0.000 1.100 47 K HN 0.736 nan 8.250 nan 0.000 0.438 48 Y N -0.217 119.940 120.300 -0.238 0.000 2.544 48 Y HA 0.539 5.089 4.550 -0.001 0.000 0.342 48 Y C -1.441 174.451 175.900 -0.013 0.000 1.062 48 Y CA -1.290 56.823 58.100 0.021 0.000 1.023 48 Y CB 1.106 39.721 38.460 0.259 0.000 1.308 48 Y HN 0.385 nan 8.280 nan 0.000 0.457 49 L N 3.109 124.535 121.223 0.338 0.000 2.360 49 L HA 0.439 4.779 4.340 -0.001 0.000 0.271 49 L C -0.215 176.780 176.870 0.208 0.000 1.057 49 L CA -0.973 53.919 54.840 0.086 0.000 0.803 49 L CB 1.371 43.461 42.059 0.052 0.000 1.207 49 L HN 0.706 nan 8.230 nan 0.000 0.445 50 E N 0.783 121.080 120.200 0.161 0.000 2.414 50 E HA 0.311 4.660 4.350 -0.001 0.000 0.263 50 E C 0.788 177.585 176.600 0.328 0.000 1.000 50 E CA 1.205 57.767 56.400 0.271 0.000 0.914 50 E CB 0.527 30.391 29.700 0.273 0.000 0.948 50 E HN 0.742 nan 8.360 nan 0.000 0.444 51 G N 2.167 111.095 108.800 0.212 0.000 2.284 51 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.216 51 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.216 51 G C -0.044 174.980 174.900 0.207 0.000 1.009 51 G CA -0.106 45.134 45.100 0.233 0.000 0.625 51 G HN 0.690 nan 8.290 nan 0.000 0.501 52 H N 2.045 121.246 119.070 0.218 0.000 2.771 52 H HA 0.454 5.010 4.556 -0.001 0.000 0.364 52 H C 1.147 176.512 175.328 0.061 0.000 1.133 52 H CA 0.807 56.952 56.048 0.162 0.000 1.423 52 H CB 0.802 30.688 29.762 0.207 0.000 1.425 52 H HN 0.413 nan 8.280 nan 0.000 0.606 53 T N -0.019 114.662 114.554 0.212 0.000 2.943 53 T HA 0.466 4.815 4.350 -0.001 0.000 0.284 53 T C 0.161 174.959 174.700 0.163 0.000 1.015 53 T CA -1.043 61.111 62.100 0.090 0.000 1.042 53 T CB 0.861 69.738 68.868 0.014 0.000 1.055 53 T HN 0.747 nan 8.240 nan 0.000 0.500 54 C N 0.369 119.740 119.300 0.118 0.000 2.667 54 C HA 0.988 5.447 4.460 -0.001 0.000 0.323 54 C C 0.656 175.764 174.990 0.196 0.000 1.214 54 C CA -0.486 58.657 59.018 0.208 0.000 1.721 54 C CB 0.617 28.349 27.740 -0.013 0.000 2.275 54 C HN 1.265 nan 8.230 nan 0.000 0.491 55 G N 1.537 110.499 108.800 0.270 0.000 2.371 55 G HA2 0.714 4.674 3.960 -0.001 0.000 0.326 55 G HA3 0.714 4.674 3.960 -0.001 0.000 0.326 55 G C -1.145 173.842 174.900 0.146 0.000 1.127 55 G CA -0.674 44.524 45.100 0.162 0.000 0.885 55 G HN 0.926 nan 8.290 nan 0.000 0.477 56 I N 1.657 122.314 120.570 0.145 0.000 2.466 56 I HA 0.319 4.489 4.170 -0.001 0.000 0.289 56 I C -0.581 175.569 176.117 0.056 0.000 1.026 56 I CA -0.616 60.741 61.300 0.096 0.000 1.078 56 I CB 2.339 40.392 38.000 0.089 0.000 1.249 56 I HN 0.228 nan 8.210 nan 0.000 0.429 57 I N 7.835 128.411 120.570 0.011 0.000 2.307 57 I HA 0.322 4.492 4.170 -0.001 0.000 0.289 57 I C -2.348 173.594 176.117 -0.292 0.000 1.021 57 I CA -1.868 59.418 61.300 -0.024 0.000 1.224 57 I CB 1.021 39.080 38.000 0.098 0.000 1.376 57 I HN 0.199 nan 8.210 nan 0.000 0.470 58 P HA 0.187 nan 4.420 nan 0.000 0.281 58 P C -1.149 175.559 177.300 -0.987 0.000 1.252 58 P CA -0.112 62.026 63.100 -1.603 0.000 0.778 58 P CB 0.188 31.125 31.700 -1.270 0.000 0.895 59 Y N -0.484 119.246 120.300 -0.950 0.000 3.233 59 Y HA -0.246 4.304 4.550 -0.000 0.000 0.201 59 Y C -0.369 175.496 175.900 -0.059 0.000 1.486 59 Y CA 0.302 58.288 58.100 -0.191 0.000 1.326 59 Y CB -3.099 35.300 38.460 -0.101 0.000 1.460 59 Y HN 0.377 nan 8.280 nan 0.000 0.512 60 Y N 1.907 122.168 120.300 -0.066 0.000 2.323 60 Y HA 0.612 5.161 4.550 -0.000 0.000 0.331 60 Y C 0.269 176.111 175.900 -0.097 0.000 1.092 60 Y CA -0.704 57.296 58.100 -0.167 0.000 1.150 60 Y CB 0.765 38.955 38.460 -0.450 0.000 1.200 60 Y HN 0.252 nan 8.280 nan 0.000 0.472 61 N N 4.289 122.840 118.700 -0.249 0.000 2.262 61 N HA 0.290 5.030 4.740 -0.001 0.000 0.295 61 N C -1.296 174.117 175.510 -0.162 0.000 1.161 61 N CA -0.825 52.185 53.050 -0.066 0.000 0.767 61 N CB 2.152 40.612 38.487 -0.044 0.000 1.499 61 N HN 0.721 nan 8.380 nan 0.000 0.476 98 R N -0.308 120.183 120.500 -0.016 0.000 2.467 98 R HA 0.681 5.020 4.340 -0.001 0.000 0.299 98 R C -1.057 175.277 176.300 0.058 0.000 1.120 98 R CA -0.366 55.753 56.100 0.032 0.000 0.940 98 R CB 1.016 31.322 30.300 0.010 0.000 1.161 98 R HN 0.150 nan 8.270 nan 0.000 0.506 99 C N 1.474 120.810 119.300 0.061 0.000 2.454 99 C HA 0.907 5.367 4.460 -0.001 0.000 0.336 99 C C 0.457 175.503 174.990 0.094 0.000 1.189 99 C CA -0.738 58.310 59.018 0.050 0.000 1.877 99 C CB 1.559 29.297 27.740 -0.005 0.000 2.348 99 C HN 0.849 nan 8.230 nan 0.000 0.508 100 A N 1.830 124.686 122.820 0.060 0.000 2.355 100 A HA 0.896 5.215 4.320 -0.001 0.000 0.324 100 A C -0.582 177.013 177.584 0.019 0.000 1.117 100 A CA -0.541 51.534 52.037 0.064 0.000 0.785 100 A CB 0.819 19.854 19.000 0.058 0.000 1.254 100 A HN 0.870 nan 8.150 nan 0.000 0.453 101 R N 0.055 120.584 120.500 0.047 0.000 2.643 101 R HA 0.678 5.018 4.340 -0.001 0.000 0.272 101 R C -0.878 175.297 176.300 -0.208 0.000 0.995 101 R CA -0.420 55.625 56.100 -0.092 0.000 1.032 101 R CB 1.086 31.343 30.300 -0.072 0.000 1.126 101 R HN 0.661 nan 8.270 nan 0.000 0.505 102 L N 2.405 123.357 121.223 -0.452 0.000 2.312 102 L HA 0.431 4.771 4.340 -0.001 0.000 0.281 102 L C -0.950 175.472 176.870 -0.747 0.000 1.070 102 L CA -0.228 54.354 54.840 -0.430 0.000 0.805 102 L CB 0.582 42.414 42.059 -0.378 0.000 1.174 102 L HN 0.521 nan 8.230 nan 0.000 0.434 103 Y N 0.512 120.728 120.300 -0.141 0.000 2.386 103 Y HA 0.257 4.806 4.550 -0.001 0.000 0.334 103 Y C 0.065 175.877 175.900 -0.146 0.000 1.002 103 Y CA -0.777 57.233 58.100 -0.151 0.000 1.068 103 Y CB 2.113 40.505 38.460 -0.113 0.000 1.203 103 Y HN 0.430 nan 8.280 nan 0.000 0.443 104 S N 4.418 120.092 115.700 -0.042 0.000 2.510 104 S HA 0.363 4.833 4.470 -0.001 0.000 0.279 104 S C 0.046 174.586 174.600 -0.099 0.000 1.284 104 S CA -0.533 57.611 58.200 -0.093 0.000 1.059 104 S CB -0.090 63.015 63.200 -0.159 0.000 0.901 104 S HN 0.413 nan 8.310 nan 0.000 0.491 105 I N 2.904 123.389 120.570 -0.142 0.000 2.471 105 I HA 0.087 4.257 4.170 -0.001 0.000 0.286 105 I C 1.201 177.206 176.117 -0.185 0.000 1.079 105 I CA -0.203 60.965 61.300 -0.220 0.000 1.398 105 I CB 0.783 38.528 38.000 -0.424 0.000 1.403 105 I HN 0.715 nan 8.210 nan 0.000 0.530 106 S N 2.093 117.702 115.700 -0.153 0.000 2.512 106 S HA 0.064 4.533 4.470 -0.001 0.000 0.216 106 S C 0.755 175.278 174.600 -0.128 0.000 1.006 106 S CA -0.345 57.744 58.200 -0.185 0.000 0.915 106 S CB -0.057 63.030 63.200 -0.188 0.000 0.824 106 S HN 0.738 nan 8.310 nan 0.000 0.497 107 S N 1.332 117.011 115.700 -0.036 0.000 2.645 107 S HA 0.611 5.081 4.470 -0.001 0.000 0.266 107 S C 0.054 174.751 174.600 0.162 0.000 1.258 107 S CA -0.525 57.717 58.200 0.070 0.000 0.990 107 S CB 1.239 64.504 63.200 0.110 0.000 0.967 107 S HN 0.204 nan 8.310 nan 0.000 0.556 108 S N 0.009 115.818 115.700 0.182 0.000 2.654 108 S HA 0.304 4.774 4.470 -0.001 0.000 0.283 108 S C 1.289 175.977 174.600 0.146 0.000 1.180 108 S CA -0.828 57.472 58.200 0.167 0.000 1.021 108 S CB 0.717 63.991 63.200 0.124 0.000 1.018 108 S HN 0.771 nan 8.310 nan 0.000 0.532 109 N N 2.787 121.474 118.700 -0.022 0.000 2.018 109 N HA -0.164 4.575 4.740 -0.001 0.000 0.196 109 N C 1.287 176.721 175.510 -0.127 0.000 1.043 109 N CA 2.055 54.943 53.050 -0.270 0.000 0.856 109 N CB -0.737 37.600 38.487 -0.250 0.000 1.042 109 N HN 0.810 nan 8.380 nan 0.000 0.423 110 N N 0.297 118.974 118.700 -0.038 0.000 2.573 110 N HA -0.102 4.637 4.740 -0.001 0.000 0.187 110 N C 0.460 175.993 175.510 0.038 0.000 1.107 110 N CA 0.314 53.362 53.050 -0.003 0.000 0.918 110 N CB -0.500 37.993 38.487 0.011 0.000 0.966 110 N HN 0.359 nan 8.380 nan 0.000 0.448 111 M N 0.042 119.688 119.600 0.077 0.000 2.242 111 M HA 0.232 4.712 4.480 -0.001 0.000 0.344 111 M C 1.832 178.201 176.300 0.114 0.000 1.140 111 M CA 0.236 55.598 55.300 0.104 0.000 1.160 111 M CB 0.910 33.597 32.600 0.146 0.000 1.491 111 M HN 0.279 nan 8.290 nan 0.000 0.459 112 E N 2.669 122.906 120.200 0.063 0.000 2.006 112 E HA -0.086 4.264 4.350 -0.001 0.000 0.192 112 E C 0.480 177.052 176.600 -0.048 0.000 0.993 112 E CA 1.437 57.836 56.400 -0.002 0.000 0.808 112 E CB -0.489 29.186 29.700 -0.041 0.000 0.764 112 E HN 0.757 nan 8.360 nan 0.000 0.449 113 N N -0.284 118.407 118.700 -0.015 0.000 2.483 113 N HA 0.485 5.225 4.740 -0.001 0.000 0.269 113 N C -0.096 175.523 175.510 0.181 0.000 1.209 113 N CA -0.299 52.753 53.050 0.003 0.000 0.969 113 N CB 1.278 39.753 38.487 -0.019 0.000 1.173 113 N HN 0.495 nan 8.380 nan 0.000 0.475 114 L N -1.672 119.669 121.223 0.197 0.000 2.332 114 L HA 0.887 5.226 4.340 -0.001 0.000 0.269 114 L C 0.074 176.895 176.870 -0.081 0.000 1.016 114 L CA -0.783 54.091 54.840 0.055 0.000 0.809 114 L CB 1.532 43.498 42.059 -0.154 0.000 1.280 114 L HN 0.551 nan 8.230 nan 0.000 0.447 115 S N 0.274 115.899 115.700 -0.124 0.000 2.569 115 S HA 0.939 5.409 4.470 -0.001 0.000 0.280 115 S C -1.078 173.401 174.600 -0.200 0.000 1.111 115 S CA -0.645 57.435 58.200 -0.199 0.000 0.887 115 S CB 1.861 65.017 63.200 -0.073 0.000 1.095 115 S HN 0.793 nan 8.310 nan 0.000 0.476 116 V N 0.953 120.712 119.914 -0.257 0.000 2.817 116 V HA 0.765 4.885 4.120 -0.001 0.000 0.303 116 V C -0.502 175.541 176.094 -0.085 0.000 1.151 116 V CA -0.400 61.816 62.300 -0.141 0.000 0.929 116 V CB 1.962 33.677 31.823 -0.180 0.000 1.030 116 V HN 1.374 nan 8.190 nan 0.000 0.427 117 A N 6.389 129.252 122.820 0.071 0.000 2.249 117 A HA 0.868 5.187 4.320 -0.001 0.000 0.314 117 A C -0.710 176.929 177.584 0.092 0.000 1.290 117 A CA -0.248 51.857 52.037 0.113 0.000 0.893 117 A CB 0.147 19.288 19.000 0.234 0.000 1.165 117 A HN 0.732 nan 8.150 nan 0.000 0.530 118 I N 2.846 123.439 120.570 0.040 0.000 2.382 118 I HA 0.257 4.427 4.170 -0.001 0.000 0.285 118 I C 0.320 176.521 176.117 0.140 0.000 1.007 118 I CA -0.450 60.877 61.300 0.045 0.000 1.142 118 I CB 1.701 39.560 38.000 -0.235 0.000 1.289 118 I HN 0.646 nan 8.210 nan 0.000 0.453 119 K N 6.774 127.291 120.400 0.194 0.000 2.368 119 K HA 0.296 4.615 4.320 -0.001 0.000 0.282 119 K C -0.449 176.250 176.600 0.165 0.000 1.035 119 K CA -0.478 55.877 56.287 0.114 0.000 0.973 119 K CB 0.738 33.249 32.500 0.018 0.000 0.957 119 K HN 0.449 nan 8.250 nan 0.000 0.474 120 I N 5.941 126.600 120.570 0.149 0.000 2.352 120 I HA 0.072 4.242 4.170 -0.001 0.000 0.290 120 I C 0.371 176.586 176.117 0.165 0.000 1.036 120 I CA -0.197 61.256 61.300 0.256 0.000 1.336 120 I CB 0.562 38.758 38.000 0.326 0.000 1.407 120 I HN 0.568 nan 8.210 nan 0.000 0.497 121 H N 6.767 125.990 119.070 0.256 0.000 2.594 121 H HA 0.308 4.864 4.556 -0.001 0.000 0.304 121 H C -0.300 175.152 175.328 0.207 0.000 1.068 121 H CA -0.514 55.661 56.048 0.212 0.000 1.308 121 H CB 1.289 31.175 29.762 0.206 0.000 1.409 121 H HN 0.346 nan 8.280 nan 0.000 0.460 122 K N 4.238 124.735 120.400 0.162 0.000 2.389 122 K HA 0.153 4.473 4.320 -0.001 0.000 0.261 122 K C -0.915 175.690 176.600 0.009 0.000 1.014 122 K CA -0.678 55.575 56.287 -0.057 0.000 0.920 122 K CB 1.083 33.492 32.500 -0.152 0.000 1.149 122 K HN 0.507 nan 8.250 nan 0.000 0.444 123 Y N 0.476 120.736 120.300 -0.067 0.000 2.330 123 Y HA 0.520 5.070 4.550 -0.001 0.000 0.336 123 Y C -0.160 175.709 175.900 -0.053 0.000 1.036 123 Y CA -1.057 57.024 58.100 -0.031 0.000 1.125 123 Y CB 1.020 39.485 38.460 0.009 0.000 1.194 123 Y HN 0.362 nan 8.280 nan 0.000 0.469 135 Y N -0.002 120.243 120.300 -0.092 0.000 2.468 135 Y HA 0.687 5.237 4.550 -0.001 0.000 0.342 135 Y C 1.352 177.513 175.900 0.435 0.000 1.021 135 Y CA -0.892 57.320 58.100 0.186 0.000 1.079 135 Y CB 1.685 40.230 38.460 0.142 0.000 1.226 135 Y HN 0.635 nan 8.280 nan 0.000 0.460 136 G N 0.992 110.134 108.800 0.570 0.000 2.484 136 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.235 136 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.235 136 G C 0.391 175.533 174.900 0.404 0.000 1.282 136 G CA -0.021 45.320 45.100 0.402 0.000 0.857 136 G HN 0.847 nan 8.290 nan 0.000 0.571 137 Y N 1.417 121.852 120.300 0.224 0.000 1.977 137 Y HA -0.323 4.227 4.550 -0.001 0.000 0.264 137 Y C 2.810 178.881 175.900 0.284 0.000 1.167 137 Y CA 2.240 60.482 58.100 0.237 0.000 1.102 137 Y CB -0.805 37.750 38.460 0.158 0.000 0.948 137 Y HN 0.487 nan 8.280 nan 0.000 0.489 138 C N -0.256 119.120 119.300 0.127 0.000 2.429 138 C HA -0.131 4.328 4.460 -0.001 0.000 0.277 138 C C 2.947 177.985 174.990 0.081 0.000 1.262 138 C CA 1.658 60.684 59.018 0.015 0.000 1.733 138 C CB -1.592 26.258 27.740 0.183 0.000 2.010 138 C HN 0.763 nan 8.230 nan 0.000 0.483 139 S N 0.591 116.398 115.700 0.179 0.000 2.368 139 S HA -0.153 4.316 4.470 -0.001 0.000 0.226 139 S C 2.010 176.607 174.600 -0.005 0.000 1.044 139 S CA 1.814 60.118 58.200 0.175 0.000 1.062 139 S CB -1.036 62.387 63.200 0.371 0.000 0.931 139 S HN 0.842 nan 8.310 nan 0.000 0.440 140 G N 0.655 109.467 108.800 0.021 0.000 2.442 140 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.219 140 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.219 140 G C 1.219 176.069 174.900 -0.082 0.000 1.141 140 G CA 0.864 45.868 45.100 -0.159 0.000 0.763 140 G HN 0.478 nan 8.290 nan 0.000 0.554 141 F N 1.334 121.150 119.950 -0.223 0.000 2.095 141 F HA -0.040 4.486 4.527 -0.001 0.000 0.298 141 F C 2.312 177.884 175.800 -0.381 0.000 1.104 141 F CA 1.113 58.810 58.000 -0.504 0.000 1.232 141 F CB -0.232 38.215 39.000 -0.923 0.000 0.987 141 F HN 0.091 nan 8.300 nan 0.000 0.475 142 I N 0.261 120.586 120.570 -0.409 0.000 2.439 142 I HA -0.197 3.973 4.170 -0.001 0.000 0.251 142 I C 2.247 178.037 176.117 -0.545 0.000 1.139 142 I CA 0.957 61.950 61.300 -0.512 0.000 1.438 142 I CB -0.709 37.082 38.000 -0.347 0.000 1.085 142 I HN -0.068 nan 8.210 nan 0.000 0.427 143 K N 0.744 120.864 120.400 -0.467 0.000 2.211 143 K HA -0.064 4.255 4.320 -0.001 0.000 0.204 143 K C 1.187 177.526 176.600 -0.434 0.000 1.047 143 K CA 1.120 57.105 56.287 -0.503 0.000 0.935 143 K CB -0.318 31.817 32.500 -0.608 0.000 0.728 143 K HN 0.440 nan 8.250 nan 0.000 0.452 144 N N 0.004 118.471 118.700 -0.389 0.000 2.205 144 N HA 0.042 4.782 4.740 -0.001 0.000 0.201 144 N C 0.324 175.641 175.510 -0.323 0.000 1.128 144 N CA -0.092 52.786 53.050 -0.288 0.000 0.867 144 N CB 0.792 39.174 38.487 -0.176 0.000 0.996 144 N HN 0.079 nan 8.380 nan 0.000 0.503 145 L N 1.923 122.867 121.223 -0.465 0.000 2.540 145 L HA -0.011 4.329 4.340 -0.001 0.000 0.276 145 L C 0.428 177.109 176.870 -0.315 0.000 1.212 145 L CA 0.776 55.339 54.840 -0.462 0.000 0.893 145 L CB 0.328 42.042 42.059 -0.576 0.000 1.138 145 L HN -0.148 nan 8.230 nan 0.000 0.491 146 K N 3.310 123.568 120.400 -0.237 0.000 2.208 146 K HA 0.412 4.731 4.320 -0.001 0.000 0.247 146 K C -0.568 175.940 176.600 -0.153 0.000 0.953 146 K CA -1.239 54.947 56.287 -0.168 0.000 0.837 146 K CB 1.914 34.341 32.500 -0.122 0.000 1.131 146 K HN 0.217 nan 8.250 nan 0.000 0.431 147 I N 3.205 123.702 120.570 -0.120 0.000 2.906 147 I HA -0.219 3.950 4.170 -0.001 0.000 0.302 147 I C 0.926 176.984 176.117 -0.097 0.000 1.220 147 I CA 0.965 62.203 61.300 -0.103 0.000 1.441 147 I CB -0.648 37.307 38.000 -0.074 0.000 1.336 147 I HN 0.713 nan 8.210 nan 0.000 0.565 148 N N 3.363 122.002 118.700 -0.103 0.000 2.727 148 N HA -0.194 4.546 4.740 -0.001 0.000 0.251 148 N C -0.827 174.625 175.510 -0.097 0.000 1.040 148 N CA 0.237 53.230 53.050 -0.094 0.000 0.712 148 N CB -0.486 37.958 38.487 -0.071 0.000 0.912 148 N HN 0.585 nan 8.380 nan 0.000 0.545 149 D N 0.422 120.747 120.400 -0.126 0.000 2.326 149 D HA 0.327 4.966 4.640 -0.001 0.000 0.251 149 D C -0.296 175.927 176.300 -0.128 0.000 1.023 149 D CA -0.122 53.808 54.000 -0.117 0.000 0.966 149 D CB 0.846 41.549 40.800 -0.161 0.000 1.156 149 D HN 0.085 nan 8.370 nan 0.000 0.494 150 D N 0.736 121.079 120.400 -0.095 0.000 2.350 150 D HA 0.300 4.940 4.640 -0.001 0.000 0.249 150 D C -0.165 176.033 176.300 -0.171 0.000 1.119 150 D CA 0.112 54.000 54.000 -0.186 0.000 0.886 150 D CB 1.111 41.811 40.800 -0.167 0.000 1.195 150 D HN 0.234 nan 8.370 nan 0.000 0.437 151 I N 1.722 122.100 120.570 -0.320 0.000 2.582 151 I HA 0.288 4.458 4.170 -0.001 0.000 0.292 151 I C -1.538 174.337 176.117 -0.403 0.000 1.066 151 I CA -0.857 60.340 61.300 -0.173 0.000 1.053 151 I CB 1.327 39.254 38.000 -0.121 0.000 1.241 151 I HN 0.168 nan 8.210 nan 0.000 0.421 152 Y N 6.811 127.040 120.300 -0.118 0.000 2.352 152 Y HA 0.539 5.089 4.550 -0.000 0.000 0.339 152 Y C -0.468 175.332 175.900 -0.166 0.000 0.992 152 Y CA -0.724 57.234 58.100 -0.236 0.000 1.100 152 Y CB 1.486 39.637 38.460 -0.516 0.000 1.192 152 Y HN 0.217 nan 8.280 nan 0.000 0.458 153 L N 2.664 123.877 121.223 -0.017 0.000 2.330 153 L HA 0.532 4.872 4.340 -0.001 0.000 0.271 153 L C 0.024 176.990 176.870 0.160 0.000 1.013 153 L CA -0.656 54.211 54.840 0.045 0.000 0.816 153 L CB 2.190 44.230 42.059 -0.032 0.000 1.287 153 L HN 0.724 nan 8.230 nan 0.000 0.435 154 T N -1.181 113.540 114.554 0.278 0.000 3.155 154 T HA 0.550 4.900 4.350 -0.001 0.000 0.384 154 T C 0.601 175.448 174.700 0.245 0.000 1.351 154 T CA -0.036 62.244 62.100 0.300 0.000 1.198 154 T CB 0.915 69.977 68.868 0.322 0.000 1.106 154 T HN 0.985 nan 8.240 nan 0.000 0.564 155 G N 2.634 111.517 108.800 0.138 0.000 2.546 155 G HA2 0.128 4.088 3.960 -0.001 0.000 0.346 155 G HA3 0.128 4.088 3.960 -0.001 0.000 0.346 155 G C 0.188 174.847 174.900 -0.403 0.000 1.334 155 G CA -0.216 44.720 45.100 -0.274 0.000 0.925 155 G HN 1.805 nan 8.290 nan 0.000 0.537 156 A N -0.064 122.420 122.820 -0.559 0.000 2.303 156 A HA 0.751 5.071 4.320 -0.001 0.000 0.320 156 A C -0.279 176.875 177.584 -0.717 0.000 1.192 156 A CA -0.398 51.301 52.037 -0.564 0.000 0.821 156 A CB 0.824 19.424 19.000 -0.666 0.000 1.188 156 A HN 0.824 nan 8.150 nan 0.000 0.492 157 H N 0.968 119.881 119.070 -0.261 0.000 2.679 157 H HA 0.650 5.206 4.556 -0.001 0.000 0.360 157 H C 0.666 175.927 175.328 -0.111 0.000 1.105 157 H CA 0.158 56.084 56.048 -0.203 0.000 1.196 157 H CB 2.088 31.795 29.762 -0.090 0.000 1.636 157 H HN 1.050 nan 8.280 nan 0.000 0.531 158 G N 0.920 109.671 108.800 -0.081 0.000 4.399 158 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.158 158 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.158 158 G C -0.588 174.439 174.900 0.212 0.000 1.911 158 G CA -0.058 45.117 45.100 0.124 0.000 0.926 158 G HN 0.674 nan 8.290 nan 0.000 0.292 159 Y N -1.205 119.353 120.300 0.430 0.000 3.929 159 Y HA -0.225 4.325 4.550 -0.001 0.000 0.225 159 Y C 0.895 177.021 175.900 0.376 0.000 1.200 159 Y CA 0.559 58.857 58.100 0.330 0.000 1.791 159 Y CB -1.774 36.839 38.460 0.255 0.000 1.561 159 Y HN 0.417 nan 8.280 nan 0.000 0.657 160 F N 1.160 121.322 119.950 0.352 0.000 2.639 160 F HA 0.331 4.858 4.527 -0.001 0.000 0.300 160 F C 0.737 176.855 175.800 0.531 0.000 1.109 160 F CA -0.814 57.432 58.000 0.409 0.000 1.335 160 F CB -0.111 39.097 39.000 0.347 0.000 1.014 160 F HN -0.047 nan 8.300 nan 0.000 0.537 161 N N 0.978 119.881 118.700 0.339 0.000 2.347 161 N HA 0.207 4.947 4.740 -0.001 0.000 0.253 161 N C -0.461 175.058 175.510 0.014 0.000 1.274 161 N CA -0.231 52.947 53.050 0.212 0.000 0.941 161 N CB 0.555 39.087 38.487 0.076 0.000 1.200 161 N HN 0.102 nan 8.380 nan 0.000 0.514 162 L N 1.560 122.633 121.223 -0.250 0.000 2.397 162 L HA 0.280 4.620 4.340 -0.001 0.000 0.271 162 L C -1.621 175.179 176.870 -0.116 0.000 1.148 162 L CA -1.520 53.111 54.840 -0.348 0.000 0.825 162 L CB 0.109 41.840 42.059 -0.546 0.000 1.117 162 L HN 0.371 nan 8.230 nan 0.000 0.456 163 P HA 0.073 nan 4.420 nan 0.000 0.269 163 P C -0.294 176.993 177.300 -0.022 0.000 1.215 163 P CA -0.320 62.766 63.100 -0.023 0.000 0.780 163 P CB 0.586 32.272 31.700 -0.023 0.000 0.898 164 N N 1.604 120.301 118.700 -0.005 0.000 2.084 164 N HA -0.156 4.584 4.740 -0.001 0.000 0.190 164 N C 1.085 176.590 175.510 -0.008 0.000 1.030 164 N CA 1.616 54.665 53.050 -0.002 0.000 0.849 164 N CB -0.705 37.786 38.487 0.007 0.000 1.012 164 N HN 0.612 nan 8.380 nan 0.000 0.423 165 D N 0.119 120.513 120.400 -0.010 0.000 2.349 165 D HA 0.112 4.752 4.640 -0.001 0.000 0.224 165 D C 1.258 177.555 176.300 -0.006 0.000 1.029 165 D CA 0.139 54.134 54.000 -0.009 0.000 0.879 165 D CB -0.075 40.717 40.800 -0.014 0.000 0.906 165 D HN 0.161 nan 8.370 nan 0.000 0.528 166 A N 1.273 124.090 122.820 -0.004 0.000 1.929 166 A HA 0.058 4.377 4.320 -0.001 0.000 0.216 166 A C 2.800 180.415 177.584 0.051 0.000 1.176 166 A CA 1.936 53.989 52.037 0.026 0.000 0.628 166 A CB -1.036 17.994 19.000 0.049 0.000 0.816 166 A HN 0.342 nan 8.150 nan 0.000 0.444 167 I N -1.263 119.310 120.570 0.005 0.000 2.151 167 I HA -0.047 4.122 4.170 -0.001 0.000 0.243 167 I C 2.543 178.690 176.117 0.050 0.000 1.080 167 I CA 2.920 64.220 61.300 -0.000 0.000 1.339 167 I CB -1.820 36.164 38.000 -0.026 0.000 1.039 167 I HN 0.698 nan 8.210 nan 0.000 0.409 168 Q N -0.447 119.373 119.800 0.033 0.000 2.189 168 Q HA 0.268 4.608 4.340 -0.001 0.000 0.221 168 Q C 1.684 177.695 176.000 0.019 0.000 0.848 168 Q CA 0.122 55.943 55.803 0.029 0.000 1.007 168 Q CB -0.219 28.528 28.738 0.014 0.000 1.116 168 Q HN 0.794 nan 8.270 nan 0.000 0.481 169 K N 0.345 120.763 120.400 0.028 0.000 2.360 169 K HA 0.092 4.411 4.320 -0.001 0.000 0.196 169 K C -0.347 176.250 176.600 -0.005 0.000 1.049 169 K CA 0.002 56.292 56.287 0.004 0.000 1.049 169 K CB 0.720 33.216 32.500 -0.007 0.000 0.881 169 K HN 0.560 nan 8.250 nan 0.000 0.542 170 N N 2.281 120.996 118.700 0.026 0.000 2.696 170 N HA -0.125 4.615 4.740 -0.001 0.000 0.256 170 N C -0.875 174.618 175.510 -0.028 0.000 1.031 170 N CA 1.028 54.026 53.050 -0.085 0.000 0.730 170 N CB -1.673 36.692 38.487 -0.202 0.000 0.894 170 N HN 0.152 nan 8.380 nan 0.000 0.544 171 T N 0.038 114.662 114.554 0.116 0.000 2.904 171 T HA 0.308 4.657 4.350 -0.001 0.000 0.290 171 T C 0.792 175.477 174.700 -0.026 0.000 1.018 171 T CA -0.640 61.442 62.100 -0.030 0.000 1.075 171 T CB 1.216 69.977 68.868 -0.178 0.000 0.986 171 T HN 0.124 nan 8.240 nan 0.000 0.523 172 N N 0.560 119.142 118.700 -0.198 0.000 2.509 172 N HA 0.581 5.320 4.740 -0.001 0.000 0.287 172 N C -1.053 174.167 175.510 -0.484 0.000 1.121 172 N CA -0.345 52.605 53.050 -0.166 0.000 0.977 172 N CB 0.564 39.002 38.487 -0.082 0.000 1.167 172 N HN 0.467 nan 8.380 nan 0.000 0.476 173 F N 0.228 119.983 119.950 -0.326 0.000 2.620 173 F HA 0.619 5.145 4.527 -0.001 0.000 0.320 173 F C -0.288 175.128 175.800 -0.639 0.000 1.069 173 F CA -1.016 56.653 58.000 -0.551 0.000 0.953 173 F CB 1.686 40.199 39.000 -0.812 0.000 1.322 173 F HN 0.195 nan 8.300 nan 0.000 0.479 174 I N 1.893 122.155 120.570 -0.514 0.000 2.611 174 I HA 0.431 4.600 4.170 -0.001 0.000 0.287 174 I C -2.171 173.779 176.117 -0.278 0.000 1.184 174 I CA -0.345 60.736 61.300 -0.364 0.000 1.054 174 I CB 0.868 38.799 38.000 -0.115 0.000 1.257 174 I HN 0.420 nan 8.210 nan 0.000 0.435 175 F N 7.864 127.727 119.950 -0.145 0.000 2.460 175 F HA 0.594 5.121 4.527 -0.001 0.000 0.341 175 F C -0.242 175.489 175.800 -0.115 0.000 1.130 175 F CA -0.872 56.885 58.000 -0.406 0.000 0.962 175 F CB 1.511 39.910 39.000 -1.003 0.000 1.171 175 F HN 0.176 nan 8.300 nan 0.000 0.436 176 I N 3.510 124.279 120.570 0.332 0.000 2.377 176 I HA 0.752 4.921 4.170 -0.001 0.000 0.293 176 I C -0.204 176.193 176.117 0.467 0.000 0.987 176 I CA -0.514 61.031 61.300 0.408 0.000 1.185 176 I CB 1.654 39.883 38.000 0.382 0.000 1.341 176 I HN 0.634 nan 8.210 nan 0.000 0.455 177 A N 3.725 126.793 122.820 0.414 0.000 2.556 177 A HA 0.919 5.239 4.320 -0.001 0.000 0.294 177 A C -0.608 177.208 177.584 0.387 0.000 1.091 177 A CA -0.581 51.690 52.037 0.392 0.000 0.704 177 A CB 1.977 21.171 19.000 0.322 0.000 1.300 177 A HN 0.671 nan 8.150 nan 0.000 0.406 178 T N -1.195 113.526 114.554 0.278 0.000 2.921 178 T HA 0.657 5.007 4.350 -0.001 0.000 0.297 178 T C 0.872 175.729 174.700 0.261 0.000 1.013 178 T CA 0.470 62.705 62.100 0.226 0.000 0.990 178 T CB 1.036 69.928 68.868 0.041 0.000 1.023 178 T HN 2.632 nan 8.240 nan 0.000 0.447 179 G N 3.195 112.175 108.800 0.301 0.000 2.793 179 G HA2 -0.430 3.529 3.960 -0.001 0.000 0.334 179 G HA3 -0.430 3.529 3.960 -0.001 0.000 0.334 179 G C 1.294 176.392 174.900 0.330 0.000 1.186 179 G CA 1.840 47.094 45.100 0.256 0.000 0.960 179 G HN 2.051 nan 8.290 nan 0.000 0.562 180 T N -0.105 114.596 114.554 0.245 0.000 3.148 180 T HA 0.398 4.748 4.350 -0.001 0.000 0.253 180 T C 2.227 177.031 174.700 0.173 0.000 1.134 180 T CA 1.198 63.439 62.100 0.235 0.000 1.051 180 T CB -0.093 68.939 68.868 0.274 0.000 0.959 180 T HN 1.583 nan 8.240 nan 0.000 0.525 181 G N 2.032 110.913 108.800 0.135 0.000 2.535 181 G HA2 0.020 3.980 3.960 -0.001 0.000 0.218 181 G HA3 0.020 3.980 3.960 -0.001 0.000 0.218 181 G C 1.188 175.956 174.900 -0.220 0.000 1.122 181 G CA 0.895 45.984 45.100 -0.018 0.000 0.769 181 G HN 0.698 nan 8.290 nan 0.000 0.549 182 I N -0.624 119.829 120.570 -0.195 0.000 2.876 182 I HA 0.122 4.292 4.170 -0.001 0.000 0.264 182 I C 2.485 178.387 176.117 -0.358 0.000 1.204 182 I CA 0.334 61.454 61.300 -0.300 0.000 1.485 182 I CB -0.807 36.991 38.000 -0.336 0.000 1.103 182 I HN -0.085 nan 8.210 nan 0.000 0.446 183 S N 1.863 117.422 115.700 -0.234 0.000 2.407 183 S HA -0.188 4.281 4.470 -0.001 0.000 0.244 183 S C -0.124 174.207 174.600 -0.449 0.000 1.077 183 S CA 2.722 60.774 58.200 -0.246 0.000 1.159 183 S CB -1.391 61.734 63.200 -0.124 0.000 1.045 183 S HN 0.413 nan 8.310 nan 0.000 0.438 184 P HA -0.037 nan 4.420 nan 0.000 0.215 184 P C 0.890 177.485 177.300 -1.175 0.000 1.157 184 P CA 1.178 63.747 63.100 -0.885 0.000 0.859 184 P CB -0.192 30.955 31.700 -0.922 0.000 0.786 185 Y N -1.150 118.617 120.300 -0.888 0.000 2.421 185 Y HA -0.114 4.435 4.550 -0.000 0.000 0.292 185 Y C 2.273 177.850 175.900 -0.538 0.000 1.136 185 Y CA -0.274 57.286 58.100 -0.900 0.000 1.255 185 Y CB -0.657 37.340 38.460 -0.771 0.000 0.991 185 Y HN -0.097 nan 8.280 nan 0.000 0.552 186 I N 0.011 120.363 120.570 -0.362 0.000 2.193 186 I HA -0.248 3.921 4.170 -0.001 0.000 0.240 186 I C 2.460 178.424 176.117 -0.255 0.000 1.084 186 I CA 1.637 62.749 61.300 -0.313 0.000 1.365 186 I CB -1.299 36.363 38.000 -0.564 0.000 1.064 186 I HN 0.216 nan 8.210 nan 0.000 0.410 187 S N 0.385 115.904 115.700 -0.301 0.000 2.442 187 S HA -0.097 4.373 4.470 -0.001 0.000 0.236 187 S C 2.060 176.651 174.600 -0.014 0.000 1.007 187 S CA 0.891 59.002 58.200 -0.148 0.000 0.965 187 S CB -0.909 62.214 63.200 -0.129 0.000 0.773 187 S HN 0.384 nan 8.310 nan 0.000 0.504 188 F N 1.351 121.150 119.950 -0.251 0.000 2.074 188 F HA 0.101 4.628 4.527 -0.001 0.000 0.293 188 F C 2.334 177.893 175.800 -0.400 0.000 1.116 188 F CA 0.486 58.278 58.000 -0.348 0.000 1.212 188 F CB -0.292 38.427 39.000 -0.469 0.000 0.998 188 F HN 0.150 nan 8.300 nan 0.000 0.471 189 L N 0.281 121.399 121.223 -0.174 0.000 2.127 189 L HA -0.246 4.094 4.340 -0.001 0.000 0.211 189 L C 2.280 178.989 176.870 -0.268 0.000 1.089 189 L CA 1.376 55.984 54.840 -0.387 0.000 0.757 189 L CB -0.550 41.230 42.059 -0.465 0.000 0.899 189 L HN 0.127 nan 8.230 nan 0.000 0.434 190 K N 0.073 120.458 120.400 -0.025 0.000 2.002 190 K HA -0.238 4.081 4.320 -0.001 0.000 0.209 190 K C 2.200 178.874 176.600 0.123 0.000 1.048 190 K CA 1.513 57.913 56.287 0.188 0.000 0.930 190 K CB -0.126 32.444 32.500 0.116 0.000 0.714 190 K HN 0.150 nan 8.250 nan 0.000 0.438 191 K N 1.259 121.652 120.400 -0.012 0.000 2.002 191 K HA -0.147 4.173 4.320 -0.001 0.000 0.209 191 K C 2.147 178.630 176.600 -0.196 0.000 1.048 191 K CA 1.272 57.518 56.287 -0.068 0.000 0.930 191 K CB -0.156 32.288 32.500 -0.092 0.000 0.714 191 K HN 0.034 nan 8.250 nan 0.000 0.438 192 L N -0.183 120.774 121.223 -0.444 0.000 2.013 192 L HA -0.195 4.145 4.340 -0.001 0.000 0.212 192 L C 1.808 178.241 176.870 -0.728 0.000 1.073 192 L CA 1.406 55.745 54.840 -0.835 0.000 0.753 192 L CB -0.346 40.846 42.059 -1.445 0.000 0.890 192 L HN 0.166 nan 8.230 nan 0.000 0.432 193 F N -0.499 119.312 119.950 -0.232 0.000 2.641 193 F HA 0.435 4.962 4.527 -0.001 0.000 0.302 193 F C 1.254 177.134 175.800 0.133 0.000 1.098 193 F CA -0.145 57.805 58.000 -0.082 0.000 1.318 193 F CB -0.541 38.374 39.000 -0.141 0.000 1.035 193 F HN 0.019 nan 8.300 nan 0.000 0.551 194 A N 0.470 123.410 122.820 0.201 0.000 2.251 194 A HA -0.324 3.996 4.320 -0.001 0.000 0.283 194 A C -0.080 177.677 177.584 0.287 0.000 1.415 194 A CA 0.199 52.353 52.037 0.195 0.000 0.742 194 A CB -2.722 16.358 19.000 0.133 0.000 1.151 194 A HN 0.512 nan 8.150 nan 0.000 0.354 195 Y N 0.407 120.843 120.300 0.225 0.000 2.346 195 Y HA 0.492 5.041 4.550 -0.001 0.000 0.330 195 Y C 0.391 176.356 175.900 0.108 0.000 1.178 195 Y CA 0.482 58.725 58.100 0.238 0.000 1.331 195 Y CB 0.921 39.580 38.460 0.331 0.000 1.253 195 Y HN 0.610 nan 8.280 nan 0.000 0.529 196 D N 4.388 124.468 120.400 -0.533 0.000 2.890 196 D HA 0.176 4.816 4.640 -0.001 0.000 0.233 196 D C 0.251 176.119 176.300 -0.720 0.000 1.306 196 D CA -0.585 53.154 54.000 -0.435 0.000 0.929 196 D CB 1.551 42.225 40.800 -0.210 0.000 1.512 196 D HN 0.606 nan 8.370 nan 0.000 0.568 197 K N 2.375 122.472 120.400 -0.505 0.000 2.103 197 K HA -0.140 4.180 4.320 -0.001 0.000 0.207 197 K C 1.094 177.515 176.600 -0.298 0.000 1.048 197 K CA 1.317 57.381 56.287 -0.373 0.000 0.930 197 K CB 0.135 32.590 32.500 -0.075 0.000 0.716 197 K HN 0.446 nan 8.250 nan 0.000 0.444 198 N N 0.679 119.243 118.700 -0.227 0.000 2.135 198 N HA -0.112 4.627 4.740 -0.001 0.000 0.186 198 N C 0.174 175.513 175.510 -0.285 0.000 1.027 198 N CA 0.869 53.811 53.050 -0.179 0.000 0.849 198 N CB -0.260 38.167 38.487 -0.101 0.000 1.002 198 N HN 0.284 nan 8.380 nan 0.000 0.425 199 N N 1.931 120.402 118.700 -0.383 0.000 3.331 199 N HA 0.160 4.900 4.740 -0.001 0.000 0.303 199 N C 0.937 176.035 175.510 -0.687 0.000 1.326 199 N CA -0.161 52.499 53.050 -0.650 0.000 1.207 199 N CB 0.490 38.737 38.487 -0.399 0.000 1.477 199 N HN 0.194 nan 8.380 nan 0.000 0.541 200 L N 0.055 120.886 121.223 -0.653 0.000 2.046 200 L HA -0.210 4.130 4.340 -0.001 0.000 0.208 200 L C 2.034 178.794 176.870 -0.182 0.000 1.077 200 L CA 1.437 56.063 54.840 -0.356 0.000 0.747 200 L CB -0.658 41.264 42.059 -0.228 0.000 0.896 200 L HN 0.484 nan 8.230 nan 0.000 0.432 201 Y N -1.301 119.010 120.300 0.019 0.000 2.181 201 Y HA -0.045 4.505 4.550 -0.001 0.000 0.288 201 Y C 1.535 177.454 175.900 0.030 0.000 1.146 201 Y CA -0.092 58.024 58.100 0.026 0.000 1.164 201 Y CB -1.145 37.320 38.460 0.009 0.000 0.982 201 Y HN 0.090 nan 8.280 nan 0.000 0.515 202 N N 2.020 120.778 118.700 0.097 0.000 2.492 202 N HA -0.043 4.697 4.740 -0.001 0.000 0.260 202 N C 1.258 176.824 175.510 0.094 0.000 1.215 202 N CA 0.065 53.187 53.050 0.120 0.000 0.923 202 N CB 0.680 39.227 38.487 0.100 0.000 1.092 202 N HN 0.336 nan 8.380 nan 0.000 0.448 203 R N 2.420 122.985 120.500 0.108 0.000 2.073 203 R HA -0.169 4.171 4.340 -0.001 0.000 0.234 203 R C -0.195 176.218 176.300 0.189 0.000 1.134 203 R CA 1.175 57.356 56.100 0.135 0.000 0.952 203 R CB -0.161 30.211 30.300 0.120 0.000 0.850 203 R HN 0.654 nan 8.270 nan 0.000 0.433 204 N N -0.305 118.482 118.700 0.145 0.000 2.708 204 N HA -0.191 4.549 4.740 -0.001 0.000 0.251 204 N C -1.213 174.402 175.510 0.175 0.000 1.017 204 N CA 1.281 54.414 53.050 0.139 0.000 0.742 204 N CB -0.758 37.794 38.487 0.109 0.000 0.943 204 N HN 0.304 nan 8.380 nan 0.000 0.539 208 T N 1.272 115.388 114.554 -0.729 0.000 3.399 208 T HA 0.472 4.822 4.350 -0.001 0.000 0.305 208 T C 0.451 174.809 174.700 -0.569 0.000 0.983 208 T CA 0.118 61.937 62.100 -0.468 0.000 0.967 208 T CB -0.159 68.604 68.868 -0.175 0.000 1.186 208 T HN 0.962 nan 8.240 nan 0.000 0.504 209 G N 0.506 108.597 108.800 -1.180 0.000 2.580 209 G HA2 0.490 4.450 3.960 -0.001 0.000 0.278 209 G HA3 0.490 4.450 3.960 -0.001 0.000 0.278 209 G C -1.320 173.561 174.900 -0.032 0.000 1.212 209 G CA -0.632 44.181 45.100 -0.477 0.000 0.939 209 G HN 0.308 nan 8.290 nan 0.000 0.513 210 Y N -0.576 119.693 120.300 -0.050 0.000 2.387 210 Y HA 0.678 5.227 4.550 -0.001 0.000 0.330 210 Y C 0.023 175.936 175.900 0.021 0.000 1.133 210 Y CA -1.454 56.634 58.100 -0.020 0.000 1.152 210 Y CB 1.161 39.546 38.460 -0.125 0.000 1.215 210 Y HN 0.294 nan 8.280 nan 0.000 0.466 211 I N 3.644 123.873 120.570 -0.568 0.000 2.686 211 I HA 0.422 4.591 4.170 -0.001 0.000 0.295 211 I C -0.958 174.687 176.117 -0.788 0.000 1.114 211 I CA -0.684 60.304 61.300 -0.520 0.000 1.038 211 I CB 2.653 40.487 38.000 -0.277 0.000 1.238 211 I HN 0.485 nan 8.210 nan 0.000 0.420 212 T N 5.813 119.982 114.554 -0.642 0.000 2.886 212 T HA 0.678 5.028 4.350 -0.001 0.000 0.292 212 T C -0.543 173.824 174.700 -0.556 0.000 1.012 212 T CA -0.424 61.300 62.100 -0.627 0.000 0.982 212 T CB 1.791 70.270 68.868 -0.649 0.000 1.018 212 T HN 0.266 nan 8.240 nan 0.000 0.451 213 I N 2.798 123.055 120.570 -0.522 0.000 2.466 213 I HA 0.401 4.571 4.170 -0.001 0.000 0.289 213 I C -1.307 174.553 176.117 -0.429 0.000 1.026 213 I CA -1.015 60.075 61.300 -0.349 0.000 1.078 213 I CB 1.694 39.610 38.000 -0.140 0.000 1.249 213 I HN 0.636 nan 8.210 nan 0.000 0.429 214 Y N 5.874 126.175 120.300 0.001 0.000 2.331 214 Y HA 0.451 5.000 4.550 -0.001 0.000 0.338 214 Y C -0.636 175.344 175.900 0.133 0.000 0.976 214 Y CA -0.713 57.412 58.100 0.041 0.000 1.137 214 Y CB 1.111 39.611 38.460 0.065 0.000 1.172 214 Y HN 0.373 nan 8.280 nan 0.000 0.478 215 Y N 2.318 122.642 120.300 0.039 0.000 2.350 215 Y HA 0.679 5.228 4.550 -0.001 0.000 0.338 215 Y C -0.193 175.699 175.900 -0.013 0.000 0.961 215 Y CA -2.213 55.907 58.100 0.034 0.000 1.100 215 Y CB 1.821 40.287 38.460 0.010 0.000 1.179 215 Y HN 0.707 nan 8.280 nan 0.000 0.454 216 G N 5.555 114.402 108.800 0.079 0.000 2.377 216 G HA2 0.557 4.517 3.960 -0.001 0.000 0.316 216 G HA3 0.557 4.517 3.960 -0.001 0.000 0.316 216 G C -1.326 173.413 174.900 -0.268 0.000 1.115 216 G CA -0.350 44.687 45.100 -0.105 0.000 0.952 216 G HN 0.746 nan 8.290 nan 0.000 0.441 217 V N 0.685 120.405 119.914 -0.324 0.000 3.159 217 V HA 0.478 4.597 4.120 -0.001 0.000 0.308 217 V C 0.731 176.914 176.094 0.148 0.000 1.190 217 V CA -1.113 61.084 62.300 -0.171 0.000 1.037 217 V CB 1.270 32.885 31.823 -0.347 0.000 1.060 217 V HN 0.531 nan 8.190 nan 0.000 0.437 218 Y N 1.510 121.882 120.300 0.121 0.000 2.163 218 Y HA 0.172 4.722 4.550 -0.000 0.000 0.288 218 Y C 1.118 177.229 175.900 0.353 0.000 1.136 218 Y CA 2.107 60.342 58.100 0.224 0.000 1.147 218 Y CB 0.219 38.753 38.460 0.124 0.000 0.987 218 Y HN 0.863 nan 8.280 nan 0.000 0.509 219 N N -0.862 118.015 118.700 0.295 0.000 2.509 219 N HA 0.078 4.817 4.740 -0.001 0.000 0.280 219 N C 0.178 175.808 175.510 0.200 0.000 1.306 219 N CA -0.113 52.993 53.050 0.094 0.000 0.782 219 N CB 1.835 40.366 38.487 0.073 0.000 1.493 219 N HN 0.023 nan 8.380 nan 0.000 0.498 220 E N 0.280 120.375 120.200 -0.176 0.000 2.072 220 E HA -0.117 4.232 4.350 -0.001 0.000 0.191 220 E C 0.463 177.094 176.600 0.052 0.000 0.985 220 E CA 1.395 57.722 56.400 -0.122 0.000 0.801 220 E CB 0.082 29.587 29.700 -0.324 0.000 0.750 220 E HN 0.511 nan 8.360 nan 0.000 0.452 221 D N -0.401 120.003 120.400 0.008 0.000 2.149 221 D HA -0.083 4.557 4.640 -0.001 0.000 0.198 221 D C 1.345 177.681 176.300 0.060 0.000 0.990 221 D CA 1.097 55.110 54.000 0.021 0.000 0.839 221 D CB -0.062 40.742 40.800 0.008 0.000 0.948 221 D HN 0.051 nan 8.370 nan 0.000 0.460 222 S N -0.171 115.593 115.700 0.107 0.000 2.631 222 S HA 0.121 4.591 4.470 -0.001 0.000 0.217 222 S C 1.038 175.709 174.600 0.117 0.000 0.958 222 S CA -0.219 58.048 58.200 0.110 0.000 0.920 222 S CB 0.156 63.447 63.200 0.151 0.000 0.776 222 S HN 0.205 nan 8.310 nan 0.000 0.517 223 I N 2.472 123.133 120.570 0.152 0.000 2.752 223 I HA 0.069 4.238 4.170 -0.001 0.000 0.287 223 I C 0.038 176.309 176.117 0.256 0.000 1.188 223 I CA 0.197 61.631 61.300 0.225 0.000 1.427 223 I CB 0.267 38.430 38.000 0.271 0.000 1.365 223 I HN 0.121 nan 8.210 nan 0.000 0.585 224 L N 6.405 127.881 121.223 0.422 0.000 2.325 224 L HA 0.310 4.650 4.340 -0.001 0.000 0.278 224 L C -0.618 176.409 176.870 0.261 0.000 1.023 224 L CA -0.857 54.109 54.840 0.210 0.000 0.811 224 L CB 0.659 42.839 42.059 0.202 0.000 1.249 224 L HN 0.529 nan 8.230 nan 0.000 0.431 225 Y N 0.805 121.159 120.300 0.090 0.000 3.477 225 Y HA -0.261 4.288 4.550 -0.001 0.000 0.216 225 Y C 1.235 177.189 175.900 0.090 0.000 1.296 225 Y CA 0.200 58.324 58.100 0.041 0.000 1.535 225 Y CB -1.320 37.146 38.460 0.010 0.000 1.482 225 Y HN 0.504 nan 8.280 nan 0.000 0.597 226 L N 0.060 121.385 121.223 0.169 0.000 1.990 226 L HA -0.304 4.035 4.340 -0.001 0.000 0.213 226 L C 1.760 178.710 176.870 0.133 0.000 1.072 226 L CA 2.703 57.638 54.840 0.158 0.000 0.755 226 L CB -0.356 41.753 42.059 0.084 0.000 0.889 226 L HN 0.510 nan 8.230 nan 0.000 0.432 227 N N 0.473 119.221 118.700 0.080 0.000 2.021 227 N HA -0.254 4.486 4.740 -0.001 0.000 0.198 227 N C 1.677 177.224 175.510 0.061 0.000 1.041 227 N CA 1.833 54.913 53.050 0.051 0.000 0.862 227 N CB -0.443 38.046 38.487 0.003 0.000 1.048 227 N HN 0.350 nan 8.380 nan 0.000 0.427 228 E N 0.479 120.705 120.200 0.044 0.000 2.077 228 E HA -0.030 4.320 4.350 -0.001 0.000 0.193 228 E C 2.142 178.791 176.600 0.083 0.000 0.989 228 E CA 0.519 56.877 56.400 -0.070 0.000 0.800 228 E CB -0.261 29.369 29.700 -0.116 0.000 0.746 228 E HN 0.320 nan 8.360 nan 0.000 0.452 229 L N 0.512 121.873 121.223 0.229 0.000 2.027 229 L HA -0.169 4.171 4.340 -0.001 0.000 0.206 229 L C 2.280 179.331 176.870 0.303 0.000 1.074 229 L CA 1.314 56.354 54.840 0.332 0.000 0.745 229 L CB -0.454 41.847 42.059 0.404 0.000 0.898 229 L HN 0.191 nan 8.230 nan 0.000 0.433 230 E N -0.574 119.770 120.200 0.239 0.000 2.058 230 E HA -0.287 4.062 4.350 -0.001 0.000 0.194 230 E C 2.045 178.742 176.600 0.163 0.000 0.997 230 E CA 1.709 58.223 56.400 0.190 0.000 0.801 230 E CB -0.233 29.550 29.700 0.138 0.000 0.746 230 E HN 0.415 nan 8.360 nan 0.000 0.450 231 Y N 0.387 120.689 120.300 0.004 0.000 2.145 231 Y HA -0.229 4.320 4.550 -0.001 0.000 0.286 231 Y C 1.863 177.738 175.900 -0.042 0.000 1.145 231 Y CA 1.585 59.642 58.100 -0.072 0.000 1.148 231 Y CB -0.456 37.896 38.460 -0.180 0.000 0.981 231 Y HN -0.031 nan 8.280 nan 0.000 0.507 232 F N 0.320 120.304 119.950 0.057 0.000 2.102 232 F HA -0.244 4.283 4.527 -0.001 0.000 0.298 232 F C 2.639 178.385 175.800 -0.090 0.000 1.105 232 F CA 1.568 59.535 58.000 -0.055 0.000 1.239 232 F CB -0.432 38.615 39.000 0.079 0.000 0.991 232 F HN 0.108 nan 8.300 nan 0.000 0.474 233 Q N 1.248 121.166 119.800 0.196 0.000 2.482 233 Q HA -0.134 4.205 4.340 -0.001 0.000 0.209 233 Q C 1.646 177.672 176.000 0.043 0.000 0.961 233 Q CA 0.723 56.607 55.803 0.135 0.000 0.945 233 Q CB -0.002 28.844 28.738 0.181 0.000 1.012 233 Q HN 0.452 nan 8.270 nan 0.000 0.515 234 K N -0.613 119.753 120.400 -0.057 0.000 2.214 234 K HA 0.090 4.410 4.320 -0.001 0.000 0.201 234 K C 1.707 178.151 176.600 -0.260 0.000 1.049 234 K CA 0.102 56.318 56.287 -0.118 0.000 0.978 234 K CB 0.323 32.763 32.500 -0.100 0.000 0.842 234 K HN 0.162 nan 8.250 nan 0.000 0.474 235 M N 0.371 119.663 119.600 -0.514 0.000 2.541 235 M HA 0.039 4.519 4.480 -0.001 0.000 0.252 235 M C -0.303 175.390 176.300 -1.011 0.000 1.125 235 M CA 0.843 55.643 55.300 -0.834 0.000 1.091 235 M CB 0.296 32.135 32.600 -1.268 0.000 1.420 235 M HN 0.046 nan 8.290 nan 0.000 0.486 236 Y N -0.675 119.513 120.300 -0.187 0.000 2.569 236 Y HA 0.281 4.830 4.550 -0.001 0.000 0.310 236 Y C -1.817 174.071 175.900 -0.019 0.000 1.021 236 Y CA -1.968 56.057 58.100 -0.124 0.000 1.152 236 Y CB -0.150 38.131 38.460 -0.298 0.000 1.140 236 Y HN 0.018 nan 8.280 nan 0.000 0.621 237 P HA -0.100 nan 4.420 nan 0.000 0.220 237 P C 0.452 177.840 177.300 0.147 0.000 1.148 237 P CA 1.407 64.571 63.100 0.106 0.000 0.803 237 P CB 0.495 32.227 31.700 0.053 0.000 0.782 238 N N -0.812 117.969 118.700 0.134 0.000 2.398 238 N HA 0.024 4.764 4.740 -0.001 0.000 0.188 238 N C 0.961 176.583 175.510 0.186 0.000 1.122 238 N CA 0.229 53.333 53.050 0.091 0.000 0.866 238 N CB -0.227 38.284 38.487 0.040 0.000 0.970 238 N HN 0.176 nan 8.380 nan 0.000 0.462 239 N N -0.409 118.497 118.700 0.343 0.000 2.210 239 N HA 0.297 5.036 4.740 -0.001 0.000 0.203 239 N C -0.819 174.945 175.510 0.424 0.000 1.175 239 N CA 0.044 53.378 53.050 0.474 0.000 0.894 239 N CB 1.829 40.580 38.487 0.439 0.000 1.041 239 N HN 0.050 nan 8.380 nan 0.000 0.506 240 I N 0.075 120.846 120.570 0.336 0.000 2.685 240 I HA 0.313 4.483 4.170 -0.001 0.000 0.289 240 I C -2.069 174.124 176.117 0.128 0.000 1.292 240 I CA -0.646 60.712 61.300 0.095 0.000 1.050 240 I CB 1.614 39.675 38.000 0.100 0.000 1.301 240 I HN -0.135 nan 8.210 nan 0.000 0.425 241 N N 7.371 126.085 118.700 0.023 0.000 2.284 241 N HA 0.645 5.385 4.740 -0.001 0.000 0.300 241 N C -1.708 173.814 175.510 0.021 0.000 1.047 241 N CA -0.479 52.633 53.050 0.103 0.000 0.821 241 N CB 1.896 40.508 38.487 0.209 0.000 1.337 241 N HN 0.516 nan 8.380 nan 0.000 0.482 242 I N 2.821 123.445 120.570 0.089 0.000 2.382 242 I HA 0.222 4.392 4.170 -0.001 0.000 0.286 242 I C -0.326 175.778 176.117 -0.022 0.000 1.002 242 I CA -0.691 60.562 61.300 -0.078 0.000 1.135 242 I CB 1.186 39.069 38.000 -0.195 0.000 1.288 242 I HN 0.445 nan 8.210 nan 0.000 0.448 243 H N 6.401 125.308 119.070 -0.272 0.000 2.652 243 H HA 0.248 4.804 4.556 -0.001 0.000 0.298 243 H C -1.194 174.037 175.328 -0.161 0.000 1.076 243 H CA -0.569 55.436 56.048 -0.072 0.000 1.360 243 H CB 0.769 30.602 29.762 0.118 0.000 1.421 243 H HN 0.461 nan 8.280 nan 0.000 0.464 244 Y N 2.462 122.844 120.300 0.137 0.000 2.594 244 Y HA 0.098 4.647 4.550 -0.001 0.000 0.342 244 Y C 0.233 175.925 175.900 -0.345 0.000 1.010 244 Y CA -0.697 57.295 58.100 -0.181 0.000 1.270 244 Y CB 0.569 38.921 38.460 -0.181 0.000 1.125 244 Y HN 0.399 nan 8.280 nan 0.000 0.513 245 V N 5.388 125.190 119.914 -0.187 0.000 2.341 245 V HA -0.010 4.110 4.120 -0.001 0.000 0.248 245 V C -0.148 175.775 176.094 -0.285 0.000 1.107 245 V CA -0.317 61.866 62.300 -0.194 0.000 1.069 245 V CB -1.276 30.443 31.823 -0.172 0.000 1.177 245 V HN 0.447 nan 8.190 nan 0.000 0.492 246 F N 2.781 122.728 119.950 -0.004 0.000 2.438 246 F HA 0.179 4.706 4.527 -0.001 0.000 0.360 246 F C 1.771 177.590 175.800 0.032 0.000 1.118 246 F CA 0.105 58.113 58.000 0.014 0.000 1.164 246 F CB 0.950 39.949 39.000 -0.002 0.000 1.131 246 F HN 0.448 nan 8.300 nan 0.000 0.527 247 S N 2.221 118.069 115.700 0.246 0.000 2.442 247 S HA -0.236 4.234 4.470 -0.001 0.000 0.236 247 S C 1.852 176.688 174.600 0.394 0.000 1.007 247 S CA 0.624 59.027 58.200 0.338 0.000 0.965 247 S CB -0.479 63.012 63.200 0.486 0.000 0.773 247 S HN 0.747 nan 8.310 nan 0.000 0.504 248 Y N 2.923 123.325 120.300 0.169 0.000 2.181 248 Y HA 0.013 4.563 4.550 -0.001 0.000 0.288 248 Y C 0.896 176.836 175.900 0.066 0.000 1.146 248 Y CA 1.422 59.535 58.100 0.022 0.000 1.164 248 Y CB -0.597 37.506 38.460 -0.594 0.000 0.982 248 Y HN 0.057 nan 8.280 nan 0.000 0.515 256 S N 0.764 116.395 115.700 -0.114 0.000 3.914 256 S HA 0.037 4.507 4.470 -0.001 0.000 0.674 256 S C -1.227 173.297 174.600 -0.126 0.000 1.528 256 S CA -0.120 58.045 58.200 -0.058 0.000 1.636 256 S CB -0.642 62.517 63.200 -0.068 0.000 0.356 256 S HN 1.049 nan 8.310 nan 0.000 1.280 257 F N 2.847 122.455 119.950 -0.571 0.000 3.667 257 F HA 0.512 5.038 4.527 -0.001 0.000 0.396 257 F C -1.810 173.796 175.800 -0.323 0.000 1.173 257 F CA -0.673 57.136 58.000 -0.319 0.000 1.453 257 F CB 0.165 39.069 39.000 -0.161 0.000 2.117 257 F HN 0.643 nan 8.300 nan 0.000 0.789 258 Y N 3.560 123.889 120.300 0.049 0.000 2.425 258 Y HA 0.364 4.913 4.550 -0.001 0.000 0.344 258 Y C 0.854 176.687 175.900 -0.112 0.000 0.969 258 Y CA -1.008 57.059 58.100 -0.055 0.000 1.052 258 Y CB 1.594 40.064 38.460 0.018 0.000 1.215 258 Y HN 0.217 nan 8.280 nan 0.000 0.451 259 V N 2.633 122.567 119.914 0.034 0.000 2.311 259 V HA -0.388 3.731 4.120 -0.001 0.000 0.259 259 V C 2.140 178.199 176.094 -0.058 0.000 1.086 259 V CA 2.983 65.253 62.300 -0.049 0.000 1.078 259 V CB -0.216 31.620 31.823 0.021 0.000 0.668 259 V HN 1.010 nan 8.190 nan 0.000 0.452 260 Q N -0.278 119.533 119.800 0.018 0.000 2.248 260 Q HA -0.287 4.053 4.340 -0.001 0.000 0.208 260 Q C 1.727 177.719 176.000 -0.015 0.000 0.984 260 Q CA 2.453 58.257 55.803 0.001 0.000 0.875 260 Q CB -0.133 28.637 28.738 0.053 0.000 0.910 260 Q HN 1.030 nan 8.270 nan 0.000 0.433 261 D N -1.332 119.090 120.400 0.036 0.000 2.324 261 D HA -0.108 4.531 4.640 -0.001 0.000 0.212 261 D C 1.698 178.058 176.300 0.100 0.000 0.984 261 D CA 0.276 54.311 54.000 0.058 0.000 0.885 261 D CB -0.492 40.367 40.800 0.098 0.000 0.996 261 D HN 0.092 nan 8.370 nan 0.000 0.505 262 E N 0.676 120.902 120.200 0.043 0.000 2.160 262 E HA -0.140 4.210 4.350 -0.001 0.000 0.195 262 E C 2.091 178.657 176.600 -0.056 0.000 0.991 262 E CA 0.640 57.060 56.400 0.033 0.000 0.810 262 E CB -0.131 29.443 29.700 -0.211 0.000 0.742 262 E HN 0.464 nan 8.360 nan 0.000 0.466 263 I N -0.058 120.360 120.570 -0.253 0.000 2.264 263 I HA -0.297 3.873 4.170 -0.001 0.000 0.248 263 I C 2.344 178.312 176.117 -0.248 0.000 1.111 263 I CA 1.143 62.155 61.300 -0.479 0.000 1.382 263 I CB -0.348 37.155 38.000 -0.827 0.000 1.060 263 I HN 0.147 nan 8.210 nan 0.000 0.418 264 Y N 1.537 121.705 120.300 -0.221 0.000 2.421 264 Y HA -0.201 4.348 4.550 -0.001 0.000 0.292 264 Y C 2.494 178.379 175.900 -0.025 0.000 1.136 264 Y CA 1.330 59.363 58.100 -0.112 0.000 1.255 264 Y CB -0.015 38.403 38.460 -0.069 0.000 0.991 264 Y HN -0.019 nan 8.280 nan 0.000 0.552 265 K N 0.900 121.408 120.400 0.181 0.000 2.097 265 K HA -0.119 4.201 4.320 -0.001 0.000 0.206 265 K C 0.064 176.724 176.600 0.099 0.000 1.049 265 K CA 1.243 57.638 56.287 0.180 0.000 0.933 265 K CB 0.022 32.665 32.500 0.239 0.000 0.717 265 K HN 0.323 nan 8.250 nan 0.000 0.442 266 R N 0.991 121.535 120.500 0.073 0.000 2.835 266 R HA 0.116 4.455 4.340 -0.001 0.000 0.290 266 R C 0.716 177.059 176.300 0.072 0.000 1.410 266 R CA -0.186 55.969 56.100 0.092 0.000 1.590 266 R CB 0.760 31.166 30.300 0.176 0.000 1.288 266 R HN 0.158 nan 8.270 nan 0.000 0.637 267 K N -0.482 119.894 120.400 -0.041 0.000 2.057 267 K HA -0.060 4.260 4.320 -0.001 0.000 0.207 267 K C 1.152 177.785 176.600 0.056 0.000 1.049 267 K CA 1.500 57.748 56.287 -0.064 0.000 0.931 267 K CB -0.144 32.159 32.500 -0.329 0.000 0.714 267 K HN -0.082 nan 8.250 nan 0.000 0.440 268 T N 1.139 115.709 114.554 0.026 0.000 2.788 268 T HA -0.153 4.197 4.350 -0.001 0.000 0.268 268 T C 1.734 176.497 174.700 0.105 0.000 1.044 268 T CA 1.904 64.034 62.100 0.050 0.000 1.139 268 T CB -0.186 68.702 68.868 0.033 0.000 0.867 268 T HN 0.429 nan 8.240 nan 0.000 0.454 269 E N 0.597 120.881 120.200 0.140 0.000 2.216 269 E HA 0.023 4.372 4.350 -0.001 0.000 0.192 269 E C 1.580 178.307 176.600 0.212 0.000 0.988 269 E CA 0.552 57.054 56.400 0.169 0.000 0.834 269 E CB -0.573 29.238 29.700 0.185 0.000 0.772 269 E HN 0.482 nan 8.360 nan 0.000 0.479 270 F N 0.388 120.392 119.950 0.090 0.000 2.365 270 F HA 0.025 4.552 4.527 -0.001 0.000 0.300 270 F C 1.625 177.505 175.800 0.133 0.000 1.090 270 F CA 0.928 58.994 58.000 0.111 0.000 1.408 270 F CB 0.138 39.169 39.000 0.052 0.000 1.060 270 F HN 0.068 nan 8.300 nan 0.000 0.534 271 L N -0.562 120.763 121.223 0.170 0.000 2.095 271 L HA -0.181 4.159 4.340 -0.001 0.000 0.204 271 L C 2.025 178.969 176.870 0.122 0.000 1.080 271 L CA 1.274 56.189 54.840 0.126 0.000 0.759 271 L CB -0.832 41.292 42.059 0.108 0.000 0.914 271 L HN 0.147 nan 8.230 nan 0.000 0.439 272 N N 0.314 119.093 118.700 0.130 0.000 2.091 272 N HA -0.242 4.497 4.740 -0.001 0.000 0.193 272 N C 1.884 177.538 175.510 0.241 0.000 1.021 272 N CA 1.130 54.296 53.050 0.193 0.000 0.862 272 N CB -0.196 38.425 38.487 0.223 0.000 1.018 272 N HN 0.256 nan 8.380 nan 0.000 0.429 273 L N -0.635 120.640 121.223 0.088 0.000 2.042 273 L HA -0.173 4.167 4.340 -0.001 0.000 0.210 273 L C 2.026 178.877 176.870 -0.032 0.000 1.076 273 L CA 1.215 56.039 54.840 -0.026 0.000 0.749 273 L CB -0.386 41.548 42.059 -0.209 0.000 0.893 273 L HN 0.162 nan 8.230 nan 0.000 0.432 274 F N 0.220 120.077 119.950 -0.155 0.000 2.164 274 F HA -0.036 4.491 4.527 -0.001 0.000 0.287 274 F C 2.340 178.108 175.800 -0.055 0.000 1.086 274 F CA 1.097 59.019 58.000 -0.129 0.000 1.249 274 F CB -0.002 38.911 39.000 -0.145 0.000 1.059 274 F HN -0.004 nan 8.300 nan 0.000 0.490 275 N N 0.244 119.067 118.700 0.205 0.000 2.148 275 N HA -0.115 4.624 4.740 -0.001 0.000 0.186 275 N C 1.451 176.971 175.510 0.016 0.000 1.031 275 N CA 1.331 54.447 53.050 0.111 0.000 0.848 275 N CB -0.743 37.804 38.487 0.100 0.000 1.005 275 N HN 0.109 nan 8.380 nan 0.000 0.427 276 N N -0.328 118.381 118.700 0.014 0.000 2.039 276 N HA -0.069 4.671 4.740 -0.001 0.000 0.193 276 N C 1.194 176.563 175.510 -0.234 0.000 1.044 276 N CA 1.264 54.241 53.050 -0.122 0.000 0.847 276 N CB -0.247 38.163 38.487 -0.127 0.000 1.030 276 N HN 0.312 nan 8.380 nan 0.000 0.422 277 Y N -0.457 119.804 120.300 -0.064 0.000 2.510 277 Y HA 0.230 4.780 4.550 -0.001 0.000 0.273 277 Y C 1.251 177.060 175.900 -0.152 0.000 1.119 277 Y CA 0.760 58.807 58.100 -0.088 0.000 1.286 277 Y CB -0.007 38.416 38.460 -0.062 0.000 1.061 277 Y HN 0.043 nan 8.280 nan 0.000 0.542 278 K N -0.266 120.088 120.400 -0.078 0.000 3.239 278 K HA -0.181 4.139 4.320 -0.001 0.000 0.270 278 K C -0.101 176.295 176.600 -0.341 0.000 1.083 278 K CA 0.580 56.728 56.287 -0.232 0.000 0.782 278 K CB -3.208 nan 32.500 nan 0.000 1.290 278 K HN 0.407 nan 8.250 nan 0.000 0.474 279 C N 2.222 121.279 119.300 -0.404 0.000 2.652 279 C HA 0.381 4.841 4.460 -0.001 0.000 0.412 279 C C 0.888 175.545 174.990 -0.555 0.000 1.294 279 C CA -0.787 57.955 59.018 -0.461 0.000 2.127 279 C CB 0.687 28.202 27.740 -0.375 0.000 2.691 279 C HN 0.679 nan 8.230 nan 0.000 0.615 280 E N 2.033 121.906 120.200 -0.545 0.000 2.129 280 E HA 0.173 4.523 4.350 -0.001 0.000 0.283 280 E C -0.433 176.167 176.600 0.001 0.000 1.080 280 E CA -0.159 56.061 56.400 -0.300 0.000 0.867 280 E CB 0.974 30.494 29.700 -0.300 0.000 1.056 280 E HN 0.491 nan 8.360 nan 0.000 0.404 281 L N 5.294 126.559 121.223 0.070 0.000 2.281 281 L HA 0.192 4.532 4.340 -0.001 0.000 0.285 281 L C -1.366 175.716 176.870 0.353 0.000 1.074 281 L CA -0.210 54.800 54.840 0.284 0.000 0.817 281 L CB 0.056 42.377 42.059 0.436 0.000 1.168 281 L HN 0.258 nan 8.230 nan 0.000 0.434 282 Y N 5.735 126.311 120.300 0.461 0.000 2.350 282 Y HA 0.585 5.134 4.550 -0.001 0.000 0.338 282 Y C -0.254 176.067 175.900 0.703 0.000 0.961 282 Y CA -0.603 57.869 58.100 0.620 0.000 1.100 282 Y CB 1.587 40.531 38.460 0.805 0.000 1.179 282 Y HN 0.422 nan 8.280 nan 0.000 0.454 283 I N 3.760 124.802 120.570 0.787 0.000 2.410 283 I HA 0.417 4.586 4.170 -0.001 0.000 0.286 283 I C -1.091 175.335 176.117 0.515 0.000 1.009 283 I CA -0.578 61.080 61.300 0.597 0.000 1.111 283 I CB 1.388 39.616 38.000 0.379 0.000 1.262 283 I HN 0.585 nan 8.210 nan 0.000 0.443 284 C N 5.648 125.184 119.300 0.393 0.000 2.516 284 C HA 0.930 5.389 4.460 -0.001 0.000 0.338 284 C C 0.376 175.328 174.990 -0.064 0.000 1.132 284 C CA 0.482 59.526 59.018 0.043 0.000 1.310 284 C CB 0.090 27.686 27.740 -0.240 0.000 1.898 284 C HN 1.088 nan 8.230 nan 0.000 0.452 285 G N 4.803 113.425 108.800 -0.297 0.000 2.520 285 G HA2 0.210 4.170 3.960 -0.001 0.000 0.067 285 G HA3 0.210 4.170 3.960 -0.001 0.000 0.067 285 G C -1.342 173.239 174.900 -0.532 0.000 0.977 285 G CA -0.292 44.557 45.100 -0.417 0.000 1.152 285 G HN 0.788 nan 8.290 nan 0.000 0.479 286 L N 1.634 122.705 121.223 -0.253 0.000 2.416 286 L HA 0.441 4.780 4.340 -0.001 0.000 0.262 286 L C 2.124 178.947 176.870 -0.080 0.000 1.093 286 L CA -0.164 54.570 54.840 -0.176 0.000 0.801 286 L CB 1.552 43.532 42.059 -0.131 0.000 1.191 286 L HN 0.885 nan 8.230 nan 0.000 0.459 287 K N -0.144 120.239 120.400 -0.027 0.000 2.097 287 K HA -0.129 4.191 4.320 -0.001 0.000 0.206 287 K C 1.522 178.191 176.600 0.115 0.000 1.049 287 K CA 1.993 58.312 56.287 0.053 0.000 0.933 287 K CB -0.170 32.371 32.500 0.069 0.000 0.717 287 K HN 0.573 nan 8.250 nan 0.000 0.442 288 S N 1.318 117.053 115.700 0.058 0.000 2.442 288 S HA -0.051 4.418 4.470 -0.001 0.000 0.236 288 S C 1.859 176.546 174.600 0.145 0.000 1.007 288 S CA 1.168 59.412 58.200 0.073 0.000 0.965 288 S CB -0.378 62.819 63.200 -0.006 0.000 0.773 288 S HN 0.290 nan 8.310 nan 0.000 0.504 289 I N 1.650 122.282 120.570 0.103 0.000 2.286 289 I HA -0.215 3.954 4.170 -0.001 0.000 0.248 289 I C 2.619 178.816 176.117 0.135 0.000 1.115 289 I CA 1.180 62.541 61.300 0.103 0.000 1.392 289 I CB -0.365 37.684 38.000 0.081 0.000 1.065 289 I HN 0.259 nan 8.210 nan 0.000 0.418 290 R N -0.065 120.521 120.500 0.143 0.000 2.105 290 R HA -0.209 4.131 4.340 -0.001 0.000 0.239 290 R C 2.247 178.539 176.300 -0.013 0.000 1.135 290 R CA 1.646 57.769 56.100 0.038 0.000 0.967 290 R CB -0.451 29.809 30.300 -0.067 0.000 0.861 290 R HN 0.364 nan 8.270 nan 0.000 0.442 291 Y N 0.865 121.177 120.300 0.019 0.000 2.206 291 Y HA 0.007 4.557 4.550 -0.001 0.000 0.292 291 Y C 1.243 177.142 175.900 -0.002 0.000 1.123 291 Y CA 0.622 58.727 58.100 0.009 0.000 1.142 291 Y CB -0.176 38.287 38.460 0.005 0.000 1.006 291 Y HN -0.231 nan 8.280 nan 0.000 0.518 292 K N 0.541 121.036 120.400 0.158 0.000 2.380 292 K HA 0.087 4.406 4.320 -0.001 0.000 0.267 292 K C 0.853 177.478 176.600 0.041 0.000 0.990 292 K CA 0.892 57.217 56.287 0.064 0.000 0.946 292 K CB 0.925 33.436 32.500 0.020 0.000 0.937 292 K HN 0.154 nan 8.250 nan 0.000 0.491 293 V N -0.888 119.043 119.914 0.027 0.000 2.664 293 V HA -0.374 3.746 4.120 -0.001 0.000 0.157 293 V C 1.563 177.659 176.094 0.004 0.000 1.135 293 V CA 1.731 64.032 62.300 0.001 0.000 1.675 293 V CB -2.699 29.114 31.823 -0.018 0.000 1.387 293 V HN 0.968 nan 8.190 nan 0.000 1.090 294 M N -0.153 119.460 119.600 0.022 0.000 2.086 294 M HA -0.135 4.344 4.480 -0.001 0.000 0.261 294 M C 1.431 177.730 176.300 -0.001 0.000 1.067 294 M CA 2.764 58.065 55.300 0.001 0.000 1.116 294 M CB -0.416 32.203 32.600 0.032 0.000 1.348 294 M HN 0.280 nan 8.290 nan 0.000 0.407 295 D N 0.858 121.270 120.400 0.021 0.000 2.348 295 D HA 0.148 4.787 4.640 -0.001 0.000 0.211 295 D C 0.273 176.574 176.300 0.002 0.000 0.998 295 D CA 0.415 54.425 54.000 0.018 0.000 0.873 295 D CB -0.079 40.746 40.800 0.042 0.000 0.925 295 D HN 0.345 nan 8.370 nan 0.000 0.524 296 I N 1.578 122.143 120.570 -0.008 0.000 2.734 296 I HA -0.040 4.130 4.170 -0.001 0.000 0.301 296 I C 0.882 176.943 176.117 -0.093 0.000 1.127 296 I CA 0.467 61.749 61.300 -0.029 0.000 2.292 296 I CB -0.181 37.811 38.000 -0.014 0.000 1.590 296 I HN -0.093 nan 8.210 nan 0.000 1.053 297 L N 2.047 123.233 121.223 -0.062 0.000 3.689 297 L HA 0.250 4.590 4.340 -0.001 0.000 0.344 297 L C 1.614 178.471 176.870 -0.022 0.000 1.221 297 L CA 0.547 55.347 54.840 -0.066 0.000 1.171 297 L CB -0.114 41.904 42.059 -0.068 0.000 1.540 297 L HN 0.117 nan 8.230 nan 0.000 0.631 298 K N -0.004 120.390 120.400 -0.011 0.000 2.147 298 K HA 0.144 4.464 4.320 -0.001 0.000 0.205 298 K C 0.998 177.600 176.600 0.004 0.000 1.049 298 K CA 0.869 57.157 56.287 0.001 0.000 0.936 298 K CB -0.097 32.408 32.500 0.008 0.000 0.722 298 K HN 0.339 nan 8.250 nan 0.000 0.446 306 K N 1.234 121.639 120.400 0.007 0.000 2.362 306 K HA -0.019 4.301 4.320 -0.001 0.000 0.200 306 K C -0.146 176.455 176.600 0.002 0.000 1.046 306 K CA 0.766 57.053 56.287 0.002 0.000 0.952 306 K CB 0.192 32.691 32.500 -0.002 0.000 0.753 306 K HN -0.247 nan 8.250 nan 0.000 0.466 307 K N 1.167 121.574 120.400 0.011 0.000 2.231 307 K HA 0.096 4.416 4.320 -0.001 0.000 0.275 307 K C -0.616 176.005 176.600 0.034 0.000 1.105 307 K CA 0.111 56.405 56.287 0.011 0.000 0.931 307 K CB 1.196 33.702 32.500 0.010 0.000 1.296 307 K HN -0.071 nan 8.250 nan 0.000 0.446 308 K N 2.175 122.584 120.400 0.014 0.000 2.814 308 K HA 0.103 4.423 4.320 -0.001 0.000 0.213 308 K C 0.297 176.886 176.600 -0.018 0.000 1.113 308 K CA -0.079 56.225 56.287 0.027 0.000 1.145 308 K CB 0.380 32.881 32.500 0.001 0.000 0.948 308 K HN 0.291 nan 8.250 nan 0.000 0.464 309 K N 0.409 120.792 120.400 -0.029 0.000 2.148 309 K HA -0.067 4.253 4.320 -0.001 0.000 0.204 309 K C 1.281 177.795 176.600 -0.144 0.000 1.050 309 K CA 1.024 57.257 56.287 -0.091 0.000 0.942 309 K CB 0.100 32.566 32.500 -0.058 0.000 0.724 309 K HN 0.082 nan 8.250 nan 0.000 0.446 310 R N 0.797 121.260 120.500 -0.062 0.000 2.335 310 R HA 0.100 4.440 4.340 -0.001 0.000 0.223 310 R C -0.517 175.801 176.300 0.029 0.000 0.940 310 R CA -0.050 56.013 56.100 -0.061 0.000 1.086 310 R CB 0.382 30.514 30.300 -0.280 0.000 1.073 310 R HN -0.091 nan 8.270 nan 0.000 0.504 311 V N 2.342 122.206 119.914 -0.083 0.000 2.333 311 V HA 0.123 4.243 4.120 -0.001 0.000 0.274 311 V C -0.171 175.716 176.094 -0.345 0.000 1.028 311 V CA -0.435 61.826 62.300 -0.065 0.000 0.851 311 V CB 0.885 32.708 31.823 -0.001 0.000 1.000 311 V HN 0.308 nan 8.190 nan 0.000 0.456 312 H N 3.985 122.939 119.070 -0.194 0.000 2.791 312 H HA 0.432 4.987 4.556 -0.001 0.000 0.272 312 H C -0.745 174.624 175.328 0.068 0.000 1.188 312 H CA -0.198 55.656 56.048 -0.323 0.000 1.436 312 H CB 2.030 31.091 29.762 -1.170 0.000 1.467 312 H HN 0.441 nan 8.280 nan 0.000 0.500 313 V N 3.032 123.139 119.914 0.322 0.000 2.555 313 V HA 0.352 4.472 4.120 -0.001 0.000 0.302 313 V C -0.563 175.789 176.094 0.430 0.000 1.038 313 V CA -0.443 62.118 62.300 0.435 0.000 0.887 313 V CB 2.303 34.267 31.823 0.235 0.000 0.991 313 V HN 0.817 nan 8.190 nan 0.000 0.434 314 E N 5.240 125.648 120.200 0.347 0.000 2.528 314 E HA 0.459 4.808 4.350 -0.001 0.000 0.277 314 E C -1.439 175.202 176.600 0.068 0.000 0.980 314 E CA -0.409 56.088 56.400 0.161 0.000 0.796 314 E CB 1.808 31.522 29.700 0.024 0.000 1.427 314 E HN 0.746 nan 8.360 nan 0.000 0.394 315 V N 1.180 121.144 119.914 0.083 0.000 2.881 315 V HA 0.816 4.936 4.120 -0.001 0.000 0.316 315 V C -0.764 175.372 176.094 0.070 0.000 1.070 315 V CA -0.475 61.807 62.300 -0.031 0.000 0.976 315 V CB 0.880 32.686 31.823 -0.027 0.000 1.038 315 V HN 0.548 nan 8.190 nan 0.000 0.446 316 Y N 0.000 120.297 120.300 -0.005 0.000 2.660 316 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 316 Y CA 0.000 58.091 58.100 -0.015 0.000 1.940 316 Y CB 0.000 38.430 38.460 -0.050 0.000 1.050 316 Y HN 0.000 nan 8.280 nan 0.000 0.758