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 3lsa_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVIKPDMKIK LRMEGAVNGH PFAIEGVGLG KPFEGKQSMD LKVKEGGPLP DATA SEQUENCE FAYDILTMAF XXXNRVFAKY PENIVDYFKQ SFPEGYSWER SMIYEDGGIC DATA SEQUENCE NATNDITLDG DCYICEIRFD GVNFPANGPV MQKRTVKWEL STEKLYVRDG DATA SEQUENCE VLKSDGNYAL SLEGGGHYRC DFKTTYKAKK VVQLPDYHSV DHHIEIISHD DATA SEQUENCE KDYSNVNLHE HAEAHS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.639 174.600 0.064 0.000 1.055 2 S CA 0.000 58.241 58.200 0.069 0.000 1.107 2 S CB 0.000 63.261 63.200 0.103 0.000 0.593 3 V N 0.569 120.522 119.914 0.064 0.000 3.573 3 V HA 0.444 4.564 4.120 -0.000 0.000 0.270 3 V C 0.591 176.685 176.094 0.000 0.000 1.221 3 V CA 0.607 62.926 62.300 0.033 0.000 1.163 3 V CB -0.671 31.181 31.823 0.048 0.000 0.847 3 V HN 0.686 nan 8.190 nan 0.000 0.468 4 I N 1.761 122.365 120.570 0.056 0.000 2.328 4 I HA 0.439 4.609 4.170 -0.000 0.000 0.287 4 I C 0.177 176.395 176.117 0.167 0.000 1.012 4 I CA -0.464 60.870 61.300 0.056 0.000 1.195 4 I CB 0.637 38.675 38.000 0.062 0.000 1.350 4 I HN 0.146 nan 8.210 nan 0.000 0.464 5 K N 7.607 128.071 120.400 0.107 0.000 2.106 5 K HA 0.432 4.752 4.320 -0.000 0.000 0.246 5 K C -1.967 174.778 176.600 0.243 0.000 0.987 5 K CA -1.528 54.851 56.287 0.154 0.000 0.904 5 K CB 0.767 33.311 32.500 0.074 0.000 1.071 5 K HN 0.295 nan 8.250 nan 0.000 0.453 6 P HA -0.107 nan 4.420 nan 0.000 0.220 6 P C -0.732 176.702 177.300 0.224 0.000 1.148 6 P CA 1.310 64.586 63.100 0.293 0.000 0.803 6 P CB 0.318 32.130 31.700 0.187 0.000 0.782 7 D N -0.226 120.274 120.400 0.166 0.000 2.492 7 D HA 0.367 5.007 4.640 -0.000 0.000 0.248 7 D C 0.027 176.410 176.300 0.139 0.000 1.101 7 D CA 0.030 54.122 54.000 0.153 0.000 0.840 7 D CB 1.453 42.317 40.800 0.108 0.000 1.209 7 D HN -0.006 nan 8.370 nan 0.000 0.524 8 M N 1.068 120.789 119.600 0.202 0.000 2.501 8 M HA 0.377 4.857 4.480 -0.000 0.000 0.293 8 M C -0.243 176.191 176.300 0.223 0.000 1.192 8 M CA -0.869 54.534 55.300 0.172 0.000 0.886 8 M CB 3.140 35.844 32.600 0.173 0.000 1.710 8 M HN -0.138 nan 8.290 nan 0.000 0.457 9 K N 1.447 121.924 120.400 0.127 0.000 2.090 9 K HA 0.818 5.138 4.320 -0.000 0.000 0.249 9 K C -1.072 175.649 176.600 0.203 0.000 0.995 9 K CA -0.488 55.874 56.287 0.125 0.000 0.914 9 K CB 1.599 34.134 32.500 0.060 0.000 1.057 9 K HN 0.508 nan 8.250 nan 0.000 0.462 10 I N 1.273 121.943 120.570 0.168 0.000 2.533 10 I HA 0.322 4.492 4.170 -0.000 0.000 0.290 10 I C -0.916 175.280 176.117 0.132 0.000 1.056 10 I CA -0.738 60.686 61.300 0.208 0.000 1.057 10 I CB 2.067 40.175 38.000 0.180 0.000 1.240 10 I HN 0.320 nan 8.210 nan 0.000 0.423 11 K N 6.557 127.041 120.400 0.140 0.000 2.443 11 K HA 0.801 5.121 4.320 -0.000 0.000 0.252 11 K C -1.568 175.106 176.600 0.123 0.000 0.933 11 K CA -0.729 55.621 56.287 0.104 0.000 0.792 11 K CB 2.697 35.245 32.500 0.080 0.000 1.185 11 K HN 0.444 nan 8.250 nan 0.000 0.425 12 L N -0.908 120.384 121.223 0.116 0.000 2.469 12 L HA 0.690 5.030 4.340 -0.000 0.000 0.256 12 L C -1.210 175.741 176.870 0.136 0.000 1.006 12 L CA -0.866 54.059 54.840 0.141 0.000 0.832 12 L CB 2.051 44.233 42.059 0.204 0.000 1.421 12 L HN 0.595 nan 8.230 nan 0.000 0.410 13 R N 2.175 122.758 120.500 0.138 0.000 2.538 13 R HA 0.732 5.072 4.340 -0.000 0.000 0.292 13 R C -1.694 174.695 176.300 0.148 0.000 1.008 13 R CA -0.674 55.507 56.100 0.136 0.000 0.896 13 R CB 1.812 32.160 30.300 0.080 0.000 1.187 13 R HN 1.007 nan 8.270 nan 0.000 0.440 14 M N 3.934 123.660 119.600 0.210 0.000 2.294 14 M HA 0.401 4.881 4.480 -0.000 0.000 0.335 14 M C -1.196 175.116 176.300 0.020 0.000 1.079 14 M CA -0.297 55.090 55.300 0.144 0.000 0.982 14 M CB 1.558 34.309 32.600 0.252 0.000 1.651 14 M HN 0.577 nan 8.290 nan 0.000 0.437 15 E N 3.325 123.476 120.200 -0.083 0.000 2.199 15 E HA 0.756 5.106 4.350 -0.000 0.000 0.269 15 E C -0.533 175.867 176.600 -0.334 0.000 0.899 15 E CA -0.645 55.629 56.400 -0.211 0.000 0.772 15 E CB 2.361 31.985 29.700 -0.126 0.000 1.155 15 E HN 0.960 nan 8.360 nan 0.000 0.408 16 G N 0.364 108.757 108.800 -0.679 0.000 2.619 16 G HA2 0.698 4.658 3.960 -0.000 0.000 0.305 16 G HA3 0.698 4.658 3.960 -0.000 0.000 0.305 16 G C -1.786 172.800 174.900 -0.522 0.000 1.330 16 G CA -0.184 44.551 45.100 -0.608 0.000 0.789 16 G HN 0.577 nan 8.290 nan 0.000 0.487 17 A N -1.283 121.536 122.820 -0.002 0.000 2.574 17 A HA 0.793 5.113 4.320 -0.000 0.000 0.297 17 A C -1.631 176.189 177.584 0.393 0.000 1.062 17 A CA -0.509 51.691 52.037 0.271 0.000 0.686 17 A CB 1.955 21.028 19.000 0.122 0.000 1.285 17 A HN 1.567 nan 8.150 nan 0.000 0.403 18 V N 2.302 122.421 119.914 0.342 0.000 2.531 18 V HA 0.381 4.501 4.120 -0.000 0.000 0.301 18 V C -0.134 176.055 176.094 0.157 0.000 1.034 18 V CA -0.628 61.725 62.300 0.088 0.000 0.865 18 V CB 1.454 32.936 31.823 -0.569 0.000 0.995 18 V HN 0.999 nan 8.190 nan 0.000 0.424 19 N N 3.794 122.593 118.700 0.165 0.000 2.710 19 N HA -0.220 4.520 4.740 -0.000 0.000 0.249 19 N C 1.177 176.776 175.510 0.149 0.000 1.059 19 N CA 1.827 54.967 53.050 0.150 0.000 0.720 19 N CB -1.055 37.521 38.487 0.148 0.000 0.983 19 N HN 1.570 nan 8.380 nan 0.000 0.544 20 G N -1.492 107.396 108.800 0.148 0.000 2.179 20 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.260 20 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.260 20 G C -0.158 174.846 174.900 0.174 0.000 0.977 20 G CA 0.643 45.821 45.100 0.130 0.000 0.641 20 G HN 0.917 nan 8.290 nan 0.000 0.533 21 H N 2.177 121.337 119.070 0.149 0.000 2.705 21 H HA 0.553 5.109 4.556 -0.000 0.000 0.291 21 H C -2.071 173.427 175.328 0.283 0.000 1.085 21 H CA -1.422 54.744 56.048 0.196 0.000 1.357 21 H CB 1.393 31.289 29.762 0.224 0.000 1.419 21 H HN 0.204 nan 8.280 nan 0.000 0.462 22 P HA 0.189 nan 4.420 nan 0.000 0.277 22 P C -1.201 176.139 177.300 0.066 0.000 1.240 22 P CA -0.252 62.839 63.100 -0.015 0.000 0.798 22 P CB 0.960 32.615 31.700 -0.074 0.000 0.979 23 F N -1.431 118.545 119.950 0.043 0.000 2.711 23 F HA 0.856 5.383 4.527 -0.000 0.000 0.313 23 F C -1.947 173.915 175.800 0.103 0.000 1.141 23 F CA -1.484 56.575 58.000 0.098 0.000 0.941 23 F CB 0.924 40.066 39.000 0.236 0.000 1.349 23 F HN 0.486 nan 8.300 nan 0.000 0.464 24 A N 1.790 124.733 122.820 0.206 0.000 2.488 24 A HA 0.850 5.170 4.320 -0.000 0.000 0.298 24 A C -1.721 176.029 177.584 0.276 0.000 1.044 24 A CA -0.687 51.420 52.037 0.118 0.000 0.693 24 A CB 1.375 20.406 19.000 0.052 0.000 1.272 24 A HN 0.820 nan 8.150 nan 0.000 0.402 25 I N 1.116 121.863 120.570 0.295 0.000 2.582 25 I HA 0.417 4.587 4.170 -0.000 0.000 0.292 25 I C -0.357 175.890 176.117 0.216 0.000 1.066 25 I CA -0.286 61.194 61.300 0.300 0.000 1.053 25 I CB 2.488 40.759 38.000 0.453 0.000 1.241 25 I HN 0.737 nan 8.210 nan 0.000 0.421 26 E N 2.842 123.121 120.200 0.131 0.000 2.227 26 E HA 0.722 5.072 4.350 -0.000 0.000 0.268 26 E C -0.548 176.070 176.600 0.030 0.000 0.907 26 E CA -0.778 55.676 56.400 0.091 0.000 0.786 26 E CB 2.628 32.371 29.700 0.072 0.000 1.191 26 E HN 0.761 nan 8.360 nan 0.000 0.411 27 G N 0.349 109.164 108.800 0.026 0.000 2.620 27 G HA2 0.575 4.535 3.960 -0.000 0.000 0.301 27 G HA3 0.575 4.535 3.960 -0.000 0.000 0.301 27 G C -1.047 173.864 174.900 0.018 0.000 1.347 27 G CA -0.639 44.448 45.100 -0.021 0.000 0.971 27 G HN 0.357 nan 8.290 nan 0.000 0.488 28 V N -0.696 119.222 119.914 0.006 0.000 2.789 28 V HA 1.054 5.174 4.120 -0.000 0.000 0.311 28 V C 0.212 176.314 176.094 0.012 0.000 1.073 28 V CA -0.077 62.237 62.300 0.022 0.000 0.921 28 V CB 1.372 33.208 31.823 0.021 0.000 1.009 28 V HN 1.555 nan 8.190 nan 0.000 0.426 29 G N 2.313 111.127 108.800 0.025 0.000 2.663 29 G HA2 0.765 4.725 3.960 -0.000 0.000 0.299 29 G HA3 0.765 4.725 3.960 -0.000 0.000 0.299 29 G C -1.975 172.932 174.900 0.012 0.000 1.372 29 G CA -0.920 44.182 45.100 0.004 0.000 0.781 29 G HN 0.899 nan 8.290 nan 0.000 0.491 30 L N -0.518 120.691 121.223 -0.022 0.000 2.445 30 L HA 0.806 5.146 4.340 -0.000 0.000 0.262 30 L C 0.230 177.051 176.870 -0.083 0.000 0.974 30 L CA -0.633 54.207 54.840 -0.000 0.000 0.822 30 L CB 2.592 44.666 42.059 0.024 0.000 1.339 30 L HN 1.012 nan 8.230 nan 0.000 0.409 31 G N 1.034 109.819 108.800 -0.025 0.000 2.682 31 G HA2 0.608 4.568 3.960 -0.000 0.000 0.290 31 G HA3 0.608 4.568 3.960 -0.000 0.000 0.290 31 G C -1.784 173.289 174.900 0.289 0.000 1.425 31 G CA -0.584 44.463 45.100 -0.089 0.000 0.807 31 G HN 0.394 nan 8.290 nan 0.000 0.482 32 K N 1.540 122.141 120.400 0.336 0.000 2.575 32 K HA 0.292 4.612 4.320 -0.000 0.000 0.236 32 K C -2.026 174.787 176.600 0.354 0.000 0.976 32 K CA -1.650 54.832 56.287 0.324 0.000 0.985 32 K CB 3.011 35.647 32.500 0.228 0.000 1.198 32 K HN 0.092 nan 8.250 nan 0.000 0.464 33 P HA -0.141 nan 4.420 nan 0.000 0.216 33 P C 0.506 177.672 177.300 -0.224 0.000 1.150 33 P CA 1.233 64.221 63.100 -0.188 0.000 0.837 33 P CB 0.133 31.483 31.700 -0.585 0.000 0.786 34 F N -0.485 119.540 119.950 0.125 0.000 2.512 34 F HA 0.000 4.527 4.527 -0.000 0.000 0.296 34 F C 2.119 177.998 175.800 0.131 0.000 1.110 34 F CA 0.676 58.743 58.000 0.112 0.000 1.446 34 F CB -0.473 38.578 39.000 0.086 0.000 1.092 34 F HN -0.118 nan 8.300 nan 0.000 0.554 35 E N -0.021 120.350 120.200 0.285 0.000 2.385 35 E HA 0.101 4.450 4.350 -0.000 0.000 0.194 35 E C 1.786 178.547 176.600 0.268 0.000 1.013 35 E CA 0.818 57.365 56.400 0.244 0.000 0.866 35 E CB -0.285 29.536 29.700 0.202 0.000 0.832 35 E HN 0.312 nan 8.360 nan 0.000 0.500 36 G N 2.063 111.010 108.800 0.245 0.000 2.225 36 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.264 36 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.264 36 G C -0.115 174.968 174.900 0.305 0.000 1.060 36 G CA 0.574 45.813 45.100 0.232 0.000 0.833 36 G HN 0.177 nan 8.290 nan 0.000 0.498 37 K N -0.263 120.297 120.400 0.265 0.000 2.371 37 K HA 0.679 4.999 4.320 -0.000 0.000 0.251 37 K C 0.055 176.650 176.600 -0.008 0.000 0.934 37 K CA -0.774 55.601 56.287 0.148 0.000 0.798 37 K CB 1.846 34.451 32.500 0.175 0.000 1.204 37 K HN 0.563 nan 8.250 nan 0.000 0.427 38 Q N -0.184 119.510 119.800 -0.176 0.000 2.482 38 Q HA 0.624 4.964 4.340 -0.000 0.000 0.286 38 Q C -1.401 174.530 176.000 -0.115 0.000 1.007 38 Q CA -1.035 54.590 55.803 -0.297 0.000 0.801 38 Q CB 2.094 30.407 28.738 -0.709 0.000 1.455 38 Q HN 0.405 nan 8.270 nan 0.000 0.398 39 S N 1.468 117.136 115.700 -0.053 0.000 2.569 39 S HA 0.874 5.344 4.470 -0.000 0.000 0.280 39 S C -0.890 173.700 174.600 -0.017 0.000 1.111 39 S CA -0.889 57.339 58.200 0.046 0.000 0.887 39 S CB 1.565 64.832 63.200 0.112 0.000 1.095 39 S HN 0.716 nan 8.310 nan 0.000 0.476 40 M N 0.177 119.778 119.600 0.000 0.000 2.520 40 M HA 0.658 5.138 4.480 -0.000 0.000 0.280 40 M C -2.292 173.992 176.300 -0.027 0.000 1.232 40 M CA -0.798 54.490 55.300 -0.020 0.000 0.892 40 M CB 1.917 34.499 32.600 -0.031 0.000 1.728 40 M HN 0.228 nan 8.290 nan 0.000 0.475 41 D N 3.090 123.469 120.400 -0.035 0.000 2.233 41 D HA 0.681 5.321 4.640 -0.000 0.000 0.240 41 D C -1.160 175.098 176.300 -0.069 0.000 1.074 41 D CA -0.084 53.889 54.000 -0.046 0.000 0.838 41 D CB 2.305 43.087 40.800 -0.030 0.000 1.124 41 D HN 0.561 nan 8.370 nan 0.000 0.475 42 L N 2.107 123.275 121.223 -0.091 0.000 2.341 42 L HA 0.451 4.791 4.340 -0.000 0.000 0.278 42 L C 0.146 177.000 176.870 -0.028 0.000 1.005 42 L CA -0.676 54.095 54.840 -0.116 0.000 0.818 42 L CB 1.757 43.673 42.059 -0.238 0.000 1.259 42 L HN -0.018 nan 8.230 nan 0.000 0.418 43 K N 2.598 123.006 120.400 0.013 0.000 2.426 43 K HA 0.473 4.793 4.320 -0.000 0.000 0.254 43 K C -1.123 175.542 176.600 0.109 0.000 0.936 43 K CA -0.842 55.476 56.287 0.052 0.000 0.801 43 K CB 2.858 35.378 32.500 0.033 0.000 1.139 43 K HN 0.202 nan 8.250 nan 0.000 0.424 44 V N 4.668 124.666 119.914 0.139 0.000 2.479 44 V HA -0.013 4.107 4.120 -0.000 0.000 0.281 44 V C 0.954 177.130 176.094 0.135 0.000 1.031 44 V CA 0.353 62.759 62.300 0.178 0.000 1.038 44 V CB 0.591 32.518 31.823 0.175 0.000 0.981 44 V HN 0.693 nan 8.190 nan 0.000 0.478 45 K N 3.138 123.625 120.400 0.146 0.000 2.335 45 K HA 0.311 4.631 4.320 -0.000 0.000 0.195 45 K C 0.379 177.040 176.600 0.102 0.000 1.058 45 K CA 0.448 56.798 56.287 0.105 0.000 0.988 45 K CB 0.724 33.278 32.500 0.090 0.000 0.880 45 K HN 0.724 nan 8.250 nan 0.000 0.513 46 E N -1.191 119.090 120.200 0.136 0.000 2.356 46 E HA 0.443 4.793 4.350 -0.000 0.000 0.275 46 E C -0.330 176.379 176.600 0.182 0.000 0.904 46 E CA -0.256 56.216 56.400 0.120 0.000 0.757 46 E CB 2.141 31.890 29.700 0.081 0.000 1.232 46 E HN 0.148 nan 8.360 nan 0.000 0.442 47 G N 1.275 110.162 108.800 0.144 0.000 2.162 47 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 47 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 47 G C 0.453 175.533 174.900 0.300 0.000 0.976 47 G CA -0.085 45.133 45.100 0.197 0.000 0.655 47 G HN 0.731 nan 8.290 nan 0.000 0.533 48 G N 0.272 109.182 108.800 0.183 0.000 2.507 48 G HA2 0.645 4.605 3.960 -0.000 0.000 0.271 48 G HA3 0.645 4.605 3.960 -0.000 0.000 0.271 48 G C -1.193 173.765 174.900 0.097 0.000 1.189 48 G CA -0.340 44.832 45.100 0.120 0.000 0.859 48 G HN 0.337 nan 8.290 nan 0.000 0.542 49 P HA 0.232 nan 4.420 nan 0.000 0.276 49 P C -0.035 177.219 177.300 -0.076 0.000 1.230 49 P CA -0.435 62.665 63.100 0.000 0.000 0.776 49 P CB 1.069 32.763 31.700 -0.010 0.000 0.888 50 L N 5.411 126.525 121.223 -0.182 0.000 2.513 50 L HA 0.057 4.397 4.340 -0.000 0.000 0.272 50 L C -1.111 175.427 176.870 -0.553 0.000 1.187 50 L CA -1.069 53.473 54.840 -0.496 0.000 0.895 50 L CB 0.042 41.574 42.059 -0.878 0.000 1.147 50 L HN 0.320 nan 8.230 nan 0.000 0.483 51 P HA 0.072 nan 4.420 nan 0.000 0.256 51 P C -0.705 176.453 177.300 -0.237 0.000 1.384 51 P CA 0.198 63.103 63.100 -0.324 0.000 0.879 51 P CB -0.179 31.347 31.700 -0.290 0.000 1.403 52 F N -2.458 117.311 119.950 -0.301 0.000 2.643 52 F HA 0.800 5.327 4.527 -0.000 0.000 0.314 52 F C -0.595 174.989 175.800 -0.359 0.000 1.096 52 F CA -2.441 55.358 58.000 -0.335 0.000 0.953 52 F CB 0.426 39.193 39.000 -0.388 0.000 1.345 52 F HN -0.211 nan 8.300 nan 0.000 0.468 53 A N 1.408 124.144 122.820 -0.140 0.000 2.522 53 A HA 0.091 4.411 4.320 -0.000 0.000 0.256 53 A C 0.358 177.855 177.584 -0.146 0.000 1.086 53 A CA -0.090 51.809 52.037 -0.229 0.000 0.763 53 A CB -0.804 18.078 19.000 -0.196 0.000 1.024 53 A HN 0.983 nan 8.150 nan 0.000 0.502 54 Y N 1.744 121.746 120.300 -0.496 0.000 2.333 54 Y HA -0.222 4.328 4.550 -0.000 0.000 0.290 54 Y C 1.637 177.512 175.900 -0.041 0.000 1.144 54 Y CA 2.362 60.266 58.100 -0.325 0.000 1.228 54 Y CB 0.183 38.331 38.460 -0.521 0.000 0.985 54 Y HN 0.797 nan 8.280 nan 0.000 0.542 55 D N 0.428 120.900 120.400 0.120 0.000 2.228 55 D HA -0.224 4.416 4.640 -0.000 0.000 0.203 55 D C 2.077 178.665 176.300 0.481 0.000 0.988 55 D CA 1.777 55.941 54.000 0.274 0.000 0.864 55 D CB -0.512 40.287 40.800 -0.002 0.000 0.928 55 D HN 0.683 nan 8.370 nan 0.000 0.469 56 I N -2.251 118.487 120.570 0.280 0.000 2.916 56 I HA -0.110 4.060 4.170 -0.000 0.000 0.267 56 I C 1.697 177.953 176.117 0.233 0.000 1.263 56 I CA 0.851 62.394 61.300 0.406 0.000 1.471 56 I CB -0.209 37.890 38.000 0.165 0.000 1.089 56 I HN -0.095 nan 8.210 nan 0.000 0.468 57 L N 1.009 122.210 121.223 -0.038 0.000 2.463 57 L HA 0.047 4.387 4.340 -0.000 0.000 0.219 57 L C 2.716 179.526 176.870 -0.099 0.000 1.088 57 L CA 0.944 55.560 54.840 -0.373 0.000 0.849 57 L CB -0.557 41.148 42.059 -0.592 0.000 1.012 57 L HN 0.372 nan 8.230 nan 0.000 0.468 58 T N -2.451 112.251 114.554 0.246 0.000 2.821 58 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 58 T C 1.712 176.549 174.700 0.228 0.000 1.046 58 T CA 1.077 63.408 62.100 0.385 0.000 1.139 58 T CB -0.246 68.890 68.868 0.447 0.000 0.871 58 T HN 0.191 nan 8.240 nan 0.000 0.454 59 M N 0.831 120.491 119.600 0.100 0.000 2.619 59 M HA 0.326 4.806 4.480 -0.000 0.000 0.251 59 M C 2.611 178.960 176.300 0.082 0.000 1.106 59 M CA 0.711 56.015 55.300 0.005 0.000 1.086 59 M CB -0.200 32.321 32.600 -0.131 0.000 1.465 59 M HN 0.479 nan 8.290 nan 0.000 0.506 60 A N 0.284 123.178 122.820 0.122 0.000 1.970 60 A HA 0.109 4.429 4.320 -0.000 0.000 0.216 60 A C 0.906 178.632 177.584 0.237 0.000 1.170 60 A CA 0.480 52.670 52.037 0.255 0.000 0.645 60 A CB -0.315 18.811 19.000 0.209 0.000 0.816 60 A HN 0.309 nan 8.150 nan 0.000 0.447 66 R N 2.215 122.676 120.500 -0.064 0.000 2.323 66 R HA 0.218 4.558 4.340 -0.000 0.000 0.198 66 R C 1.344 177.375 176.300 -0.448 0.000 0.988 66 R CA 0.453 56.237 56.100 -0.526 0.000 1.041 66 R CB -0.416 28.970 30.300 -1.523 0.000 0.926 66 R HN 0.439 nan 8.270 nan 0.000 0.476 67 V N -0.008 119.747 119.914 -0.263 0.000 2.594 67 V HA -0.102 4.018 4.120 -0.000 0.000 0.253 67 V C 0.080 175.877 176.094 -0.494 0.000 1.069 67 V CA 1.228 63.307 62.300 -0.369 0.000 1.082 67 V CB -0.261 31.200 31.823 -0.603 0.000 0.680 67 V HN 0.166 nan 8.190 nan 0.000 0.469 68 F N 1.384 121.254 119.950 -0.134 0.000 2.626 68 F HA 0.648 5.175 4.527 0.000 0.000 0.353 68 F C 0.345 176.116 175.800 -0.048 0.000 1.230 68 F CA 0.330 58.284 58.000 -0.076 0.000 1.298 68 F CB -0.253 38.720 39.000 -0.045 0.000 1.670 68 F HN 0.118 nan 8.300 nan 0.000 0.633 69 A N 1.702 124.568 122.820 0.076 0.000 2.517 69 A HA 0.535 4.855 4.320 -0.000 0.000 0.297 69 A C -0.871 176.776 177.584 0.105 0.000 1.050 69 A CA -1.089 50.973 52.037 0.041 0.000 0.694 69 A CB 1.177 20.180 19.000 0.005 0.000 1.277 69 A HN 0.322 nan 8.150 nan 0.000 0.400 70 K N 2.168 122.586 120.400 0.031 0.000 2.310 70 K HA 0.423 4.743 4.320 -0.000 0.000 0.290 70 K C -1.612 175.005 176.600 0.030 0.000 1.077 70 K CA 0.123 56.465 56.287 0.091 0.000 0.922 70 K CB 0.061 32.614 32.500 0.088 0.000 1.057 70 K HN 0.611 nan 8.250 nan 0.000 0.479 71 Y N 5.700 126.026 120.300 0.044 0.000 2.328 71 Y HA 0.269 4.819 4.550 -0.000 0.000 0.337 71 Y C -1.555 174.373 175.900 0.048 0.000 1.008 71 Y CA -1.824 56.292 58.100 0.025 0.000 1.129 71 Y CB 1.046 39.514 38.460 0.013 0.000 1.185 71 Y HN 0.652 nan 8.280 nan 0.000 0.476 72 P HA 0.123 nan 4.420 nan 0.000 0.276 72 P C -0.201 177.164 177.300 0.108 0.000 1.261 72 P CA -0.266 62.890 63.100 0.094 0.000 0.800 72 P CB 1.122 32.851 31.700 0.048 0.000 1.066 73 E N 0.280 120.527 120.200 0.078 0.000 2.204 73 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 73 E C 1.180 177.812 176.600 0.053 0.000 0.989 73 E CA 0.932 57.371 56.400 0.065 0.000 0.824 73 E CB -0.216 29.511 29.700 0.046 0.000 0.756 73 E HN 0.497 nan 8.360 nan 0.000 0.477 74 N N 0.876 119.605 118.700 0.049 0.000 2.314 74 N HA 0.000 4.740 4.740 -0.000 0.000 0.200 74 N C -0.035 175.496 175.510 0.035 0.000 1.135 74 N CA 0.212 53.285 53.050 0.038 0.000 0.835 74 N CB 0.200 38.708 38.487 0.036 0.000 0.989 74 N HN 0.087 nan 8.380 nan 0.000 0.478 75 I N 0.842 121.441 120.570 0.048 0.000 2.436 75 I HA 0.241 4.411 4.170 -0.000 0.000 0.289 75 I C -0.242 175.897 176.117 0.037 0.000 1.010 75 I CA -1.293 60.021 61.300 0.022 0.000 1.098 75 I CB 2.494 40.484 38.000 -0.016 0.000 1.266 75 I HN -0.299 nan 8.210 nan 0.000 0.434 76 V N 4.635 124.528 119.914 -0.035 0.000 2.617 76 V HA -0.081 4.039 4.120 -0.000 0.000 0.304 76 V C 0.330 176.293 176.094 -0.218 0.000 1.040 76 V CA 0.521 62.773 62.300 -0.080 0.000 1.149 76 V CB 0.501 32.292 31.823 -0.053 0.000 0.914 76 V HN 0.669 nan 8.190 nan 0.000 0.487 77 D N 3.690 123.900 120.400 -0.316 0.000 2.456 77 D HA 0.104 4.744 4.640 -0.000 0.000 0.219 77 D C 0.511 176.553 176.300 -0.431 0.000 1.126 77 D CA -0.379 53.231 54.000 -0.650 0.000 0.890 77 D CB 0.515 40.989 40.800 -0.542 0.000 1.025 77 D HN 0.568 nan 8.370 nan 0.000 0.511 78 Y N 3.606 123.515 120.300 -0.652 0.000 2.274 78 Y HA -0.200 4.349 4.550 -0.000 0.000 0.290 78 Y C 1.069 176.483 175.900 -0.811 0.000 1.145 78 Y CA 1.706 59.362 58.100 -0.741 0.000 1.203 78 Y CB -0.048 37.807 38.460 -1.008 0.000 0.984 78 Y HN 0.352 nan 8.280 nan 0.000 0.533 79 F N -0.161 119.571 119.950 -0.363 0.000 2.147 79 F HA -0.033 4.494 4.527 0.000 0.000 0.291 79 F C 2.257 177.948 175.800 -0.181 0.000 1.093 79 F CA 1.219 58.958 58.000 -0.435 0.000 1.263 79 F CB -0.524 38.216 39.000 -0.434 0.000 1.036 79 F HN -0.262 nan 8.300 nan 0.000 0.481 80 K N 0.293 120.692 120.400 -0.003 0.000 2.147 80 K HA -0.192 4.128 4.320 -0.000 0.000 0.205 80 K C 1.924 178.563 176.600 0.066 0.000 1.049 80 K CA 1.315 57.637 56.287 0.058 0.000 0.936 80 K CB -0.360 32.108 32.500 -0.052 0.000 0.722 80 K HN 0.406 nan 8.250 nan 0.000 0.446 81 Q N 0.305 120.049 119.800 -0.094 0.000 2.224 81 Q HA -0.109 4.231 4.340 -0.000 0.000 0.203 81 Q C 2.104 178.008 176.000 -0.160 0.000 0.970 81 Q CA 1.566 57.294 55.803 -0.125 0.000 0.865 81 Q CB -0.003 28.606 28.738 -0.215 0.000 0.922 81 Q HN 0.341 nan 8.270 nan 0.000 0.445 82 S N -0.496 115.047 115.700 -0.263 0.000 2.481 82 S HA -0.025 4.445 4.470 -0.000 0.000 0.231 82 S C 0.428 174.800 174.600 -0.381 0.000 0.996 82 S CA -0.040 57.920 58.200 -0.399 0.000 0.942 82 S CB -0.109 62.754 63.200 -0.562 0.000 0.768 82 S HN 0.088 nan 8.310 nan 0.000 0.520 83 F N 2.503 122.460 119.950 0.012 0.000 2.370 83 F HA 0.418 4.945 4.527 -0.000 0.000 0.324 83 F C -1.094 174.718 175.800 0.021 0.000 1.116 83 F CA -2.298 55.737 58.000 0.058 0.000 1.123 83 F CB 0.677 39.748 39.000 0.118 0.000 1.238 83 F HN -0.092 nan 8.300 nan 0.000 0.536 84 P HA -0.059 nan 4.420 nan 0.000 0.229 84 P C 0.629 178.048 177.300 0.197 0.000 1.160 84 P CA 1.048 64.311 63.100 0.271 0.000 0.777 84 P CB 0.244 32.029 31.700 0.142 0.000 0.814 85 E N 0.413 120.632 120.200 0.032 0.000 2.058 85 E HA 0.101 4.451 4.350 -0.000 0.000 0.194 85 E C 1.441 177.968 176.600 -0.121 0.000 0.997 85 E CA 1.564 57.942 56.400 -0.037 0.000 0.801 85 E CB -0.794 28.864 29.700 -0.070 0.000 0.746 85 E HN 0.341 nan 8.360 nan 0.000 0.450 86 G N -0.970 107.577 108.800 -0.421 0.000 2.500 86 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.209 86 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.209 86 G C -1.050 173.677 174.900 -0.288 0.000 1.283 86 G CA -0.469 44.213 45.100 -0.697 0.000 0.960 86 G HN 0.390 nan 8.290 nan 0.000 0.528 87 Y N -1.876 118.257 120.300 -0.278 0.000 2.689 87 Y HA 0.857 5.407 4.550 0.000 0.000 0.333 87 Y C -0.072 175.861 175.900 0.054 0.000 1.208 87 Y CA -0.464 57.593 58.100 -0.071 0.000 1.055 87 Y CB 0.914 39.378 38.460 0.006 0.000 1.304 87 Y HN 1.879 nan 8.280 nan 0.000 0.455 88 S N 0.943 116.694 115.700 0.086 0.000 2.632 88 S HA 0.849 5.319 4.470 -0.000 0.000 0.289 88 S C -1.454 173.302 174.600 0.259 0.000 1.115 88 S CA -0.666 57.497 58.200 -0.061 0.000 0.889 88 S CB 2.120 65.282 63.200 -0.064 0.000 1.116 88 S HN 1.396 nan 8.310 nan 0.000 0.486 89 W N -0.147 121.206 121.300 0.090 0.000 3.031 89 W HA 0.784 5.444 4.660 0.000 0.000 0.337 89 W C -1.549 174.937 176.519 -0.055 0.000 1.187 89 W CA -0.834 56.538 57.345 0.045 0.000 1.166 89 W CB 0.877 30.361 29.460 0.039 0.000 1.437 89 W HN 0.719 nan 8.180 nan 0.000 0.551 90 E N 1.641 122.040 120.200 0.331 0.000 2.266 90 E HA 0.619 4.969 4.350 -0.000 0.000 0.268 90 E C -1.223 175.470 176.600 0.155 0.000 0.879 90 E CA -1.079 55.444 56.400 0.206 0.000 0.762 90 E CB 3.471 33.198 29.700 0.044 0.000 1.199 90 E HN 0.392 nan 8.360 nan 0.000 0.422 91 R N 1.179 121.743 120.500 0.107 0.000 2.566 91 R HA 0.394 4.734 4.340 -0.000 0.000 0.271 91 R C -1.668 174.531 176.300 -0.168 0.000 1.071 91 R CA -0.473 55.575 56.100 -0.087 0.000 0.915 91 R CB 1.604 31.794 30.300 -0.183 0.000 1.228 91 R HN 0.677 nan 8.270 nan 0.000 0.449 92 S N 3.944 119.502 115.700 -0.237 0.000 2.482 92 S HA 0.618 5.088 4.470 -0.000 0.000 0.303 92 S C -0.427 173.939 174.600 -0.389 0.000 1.091 92 S CA -0.903 57.139 58.200 -0.262 0.000 1.057 92 S CB 1.537 64.628 63.200 -0.181 0.000 1.031 92 S HN 0.565 nan 8.310 nan 0.000 0.485 93 M N 3.587 122.938 119.600 -0.415 0.000 2.053 93 M HA 0.465 4.945 4.480 -0.000 0.000 0.297 93 M C -1.251 174.857 176.300 -0.321 0.000 0.921 93 M CA -0.199 54.772 55.300 -0.549 0.000 0.918 93 M CB 1.447 33.626 32.600 -0.702 0.000 1.499 93 M HN 0.593 nan 8.290 nan 0.000 0.422 94 I N 3.584 123.970 120.570 -0.306 0.000 2.328 94 I HA 0.338 4.508 4.170 -0.000 0.000 0.287 94 I C -0.914 175.065 176.117 -0.230 0.000 1.012 94 I CA -0.690 60.499 61.300 -0.185 0.000 1.195 94 I CB 0.597 38.516 38.000 -0.135 0.000 1.350 94 I HN 0.529 nan 8.210 nan 0.000 0.464 95 Y N 3.922 124.180 120.300 -0.070 0.000 2.307 95 Y HA 0.073 4.623 4.550 0.000 0.000 0.324 95 Y C 1.652 177.505 175.900 -0.079 0.000 1.238 95 Y CA -0.516 57.519 58.100 -0.108 0.000 1.280 95 Y CB 0.870 39.314 38.460 -0.026 0.000 1.248 95 Y HN 0.596 nan 8.280 nan 0.000 0.508 96 E N -0.362 119.875 120.200 0.060 0.000 2.338 96 E HA -0.172 4.178 4.350 -0.000 0.000 0.197 96 E C 0.226 176.920 176.600 0.157 0.000 1.007 96 E CA 1.358 57.812 56.400 0.091 0.000 0.849 96 E CB -0.142 29.612 29.700 0.091 0.000 0.774 96 E HN 0.743 nan 8.360 nan 0.000 0.506 97 D N -0.319 120.240 120.400 0.265 0.000 2.342 97 D HA 0.122 4.761 4.640 -0.000 0.000 0.221 97 D C 1.269 177.626 176.300 0.094 0.000 1.101 97 D CA 0.351 54.472 54.000 0.201 0.000 0.837 97 D CB 0.534 41.490 40.800 0.260 0.000 0.938 97 D HN 0.323 nan 8.370 nan 0.000 0.508 98 G N -0.589 108.242 108.800 0.053 0.000 2.194 98 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.236 98 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.236 98 G C 0.707 175.509 174.900 -0.163 0.000 0.987 98 G CA -0.134 44.943 45.100 -0.038 0.000 0.635 98 G HN 0.762 nan 8.290 nan 0.000 0.520 99 G N 0.090 108.715 108.800 -0.291 0.000 2.380 99 G HA2 0.485 4.445 3.960 -0.000 0.000 0.242 99 G HA3 0.485 4.445 3.960 -0.000 0.000 0.242 99 G C -0.119 174.494 174.900 -0.479 0.000 1.298 99 G CA 0.210 44.742 45.100 -0.946 0.000 0.878 99 G HN 0.787 nan 8.290 nan 0.000 0.542 100 I N 1.066 121.364 120.570 -0.454 0.000 2.533 100 I HA 0.254 4.424 4.170 -0.000 0.000 0.290 100 I C -0.485 175.574 176.117 -0.097 0.000 1.056 100 I CA -0.674 60.535 61.300 -0.152 0.000 1.057 100 I CB 2.312 40.226 38.000 -0.143 0.000 1.240 100 I HN 0.340 nan 8.210 nan 0.000 0.423 101 C N 4.364 123.649 119.300 -0.025 0.000 2.456 101 C HA 0.563 5.023 4.460 -0.000 0.000 0.325 101 C C -0.105 174.691 174.990 -0.323 0.000 1.217 101 C CA -0.667 58.235 59.018 -0.194 0.000 1.687 101 C CB 1.135 28.778 27.740 -0.163 0.000 2.270 101 C HN 0.624 nan 8.230 nan 0.000 0.499 102 N N 1.111 119.572 118.700 -0.398 0.000 2.314 102 N HA 0.827 5.567 4.740 -0.000 0.000 0.304 102 N C -0.712 174.580 175.510 -0.363 0.000 1.073 102 N CA -0.060 52.807 53.050 -0.305 0.000 0.822 102 N CB 1.958 40.325 38.487 -0.201 0.000 1.280 102 N HN 0.941 nan 8.380 nan 0.000 0.489 103 A N 0.193 122.916 122.820 -0.163 0.000 2.556 103 A HA 0.832 5.151 4.320 -0.000 0.000 0.294 103 A C -0.658 176.990 177.584 0.106 0.000 1.091 103 A CA -0.610 51.423 52.037 -0.006 0.000 0.704 103 A CB 1.184 20.310 19.000 0.210 0.000 1.300 103 A HN 0.620 nan 8.150 nan 0.000 0.406 104 T N -0.750 113.736 114.554 -0.112 0.000 2.896 104 T HA 0.752 5.102 4.350 -0.000 0.000 0.297 104 T C -1.127 173.078 174.700 -0.825 0.000 1.108 104 T CA -0.814 61.064 62.100 -0.370 0.000 1.004 104 T CB 1.905 70.638 68.868 -0.225 0.000 1.159 104 T HN 0.737 nan 8.240 nan 0.000 0.499 105 N N 0.461 118.424 118.700 -1.228 0.000 2.336 105 N HA 0.440 5.180 4.740 -0.000 0.000 0.290 105 N C -2.349 172.743 175.510 -0.697 0.000 1.058 105 N CA -0.470 51.931 53.050 -1.081 0.000 0.865 105 N CB 2.579 40.066 38.487 -1.666 0.000 1.581 105 N HN 0.913 nan 8.380 nan 0.000 0.480 106 D N 2.567 122.727 120.400 -0.400 0.000 2.381 106 D HA 0.468 5.108 4.640 -0.000 0.000 0.235 106 D C -0.644 175.535 176.300 -0.202 0.000 1.068 106 D CA -0.288 53.550 54.000 -0.271 0.000 0.832 106 D CB 0.707 41.408 40.800 -0.165 0.000 1.101 106 D HN 0.425 nan 8.370 nan 0.000 0.515 107 I N 3.860 124.289 120.570 -0.234 0.000 2.362 107 I HA 0.349 4.519 4.170 -0.000 0.000 0.289 107 I C 0.397 176.575 176.117 0.100 0.000 0.994 107 I CA -0.476 60.780 61.300 -0.073 0.000 1.158 107 I CB 1.633 39.526 38.000 -0.178 0.000 1.315 107 I HN 0.391 nan 8.210 nan 0.000 0.451 108 T N 3.503 118.184 114.554 0.212 0.000 2.888 108 T HA 0.760 5.110 4.350 -0.000 0.000 0.288 108 T C -0.901 174.009 174.700 0.350 0.000 1.063 108 T CA -0.879 61.376 62.100 0.259 0.000 1.010 108 T CB 2.228 71.169 68.868 0.121 0.000 1.214 108 T HN 0.281 nan 8.240 nan 0.000 0.533 109 L N 1.250 122.633 121.223 0.267 0.000 2.381 109 L HA 0.708 5.048 4.340 -0.000 0.000 0.274 109 L C -1.737 175.154 176.870 0.034 0.000 0.988 109 L CA -0.330 54.572 54.840 0.103 0.000 0.824 109 L CB 1.815 43.935 42.059 0.102 0.000 1.263 109 L HN 0.854 nan 8.230 nan 0.000 0.410 110 D N 3.949 124.335 120.400 -0.022 0.000 2.471 110 D HA 0.597 5.237 4.640 -0.000 0.000 0.245 110 D C 0.710 176.979 176.300 -0.051 0.000 1.116 110 D CA 0.904 54.895 54.000 -0.016 0.000 0.853 110 D CB 1.563 42.366 40.800 0.005 0.000 1.123 110 D HN 0.888 nan 8.370 nan 0.000 0.540 111 G N 4.963 113.736 108.800 -0.045 0.000 2.602 111 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.310 111 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.310 111 G C 0.517 175.351 174.900 -0.109 0.000 1.183 111 G CA 0.840 45.907 45.100 -0.055 0.000 0.979 111 G HN 0.652 nan 8.290 nan 0.000 0.545 112 D N -0.140 120.193 120.400 -0.112 0.000 2.463 112 D HA 0.380 5.020 4.640 -0.000 0.000 0.224 112 D C 0.346 176.514 176.300 -0.221 0.000 1.174 112 D CA 0.346 54.247 54.000 -0.164 0.000 0.829 112 D CB -0.224 40.530 40.800 -0.077 0.000 0.993 112 D HN 0.632 nan 8.370 nan 0.000 0.497 113 C N 1.320 120.490 119.300 -0.215 0.000 2.319 113 C HA 0.506 4.966 4.460 -0.000 0.000 0.323 113 C C -0.631 174.239 174.990 -0.200 0.000 1.277 113 C CA -0.789 58.141 59.018 -0.147 0.000 1.517 113 C CB -0.963 26.759 27.740 -0.030 0.000 2.206 113 C HN 0.274 nan 8.230 nan 0.000 0.486 114 Y N 5.980 126.317 120.300 0.061 0.000 2.359 114 Y HA 0.460 5.010 4.550 -0.000 0.000 0.330 114 Y C 0.827 176.788 175.900 0.103 0.000 1.143 114 Y CA -0.296 57.852 58.100 0.079 0.000 1.318 114 Y CB 0.411 38.941 38.460 0.117 0.000 1.234 114 Y HN 0.389 nan 8.280 nan 0.000 0.522 115 I N 3.618 124.336 120.570 0.245 0.000 2.362 115 I HA 0.230 4.400 4.170 -0.000 0.000 0.289 115 I C -0.755 175.449 176.117 0.146 0.000 0.994 115 I CA -0.888 60.507 61.300 0.159 0.000 1.158 115 I CB 0.789 38.850 38.000 0.103 0.000 1.315 115 I HN 0.606 nan 8.210 nan 0.000 0.451 116 C N 4.973 124.348 119.300 0.125 0.000 2.319 116 C HA 0.412 4.872 4.460 -0.000 0.000 0.323 116 C C 0.548 175.561 174.990 0.038 0.000 1.277 116 C CA -0.761 58.302 59.018 0.075 0.000 1.517 116 C CB 1.159 28.975 27.740 0.127 0.000 2.206 116 C HN 0.736 nan 8.230 nan 0.000 0.486 117 E N 3.310 123.491 120.200 -0.032 0.000 2.114 117 E HA 0.603 4.953 4.350 -0.000 0.000 0.266 117 E C -1.157 175.376 176.600 -0.112 0.000 0.896 117 E CA -0.208 56.165 56.400 -0.045 0.000 0.750 117 E CB 0.610 30.278 29.700 -0.053 0.000 1.121 117 E HN 0.656 nan 8.360 nan 0.000 0.413 118 I N 3.584 124.114 120.570 -0.067 0.000 2.441 118 I HA 0.441 4.611 4.170 -0.000 0.000 0.295 118 I C -0.190 175.885 176.117 -0.070 0.000 0.994 118 I CA -0.971 60.264 61.300 -0.109 0.000 1.144 118 I CB 1.758 39.745 38.000 -0.023 0.000 1.314 118 I HN 0.332 nan 8.210 nan 0.000 0.445 119 R N 5.511 125.956 120.500 -0.091 0.000 2.562 119 R HA 0.608 4.948 4.340 -0.000 0.000 0.298 119 R C -2.005 174.312 176.300 0.029 0.000 0.961 119 R CA -0.500 55.569 56.100 -0.052 0.000 0.881 119 R CB 1.198 31.445 30.300 -0.087 0.000 1.159 119 R HN 0.512 nan 8.270 nan 0.000 0.450 120 F N 3.324 123.207 119.950 -0.111 0.000 2.557 120 F HA 0.485 5.012 4.527 -0.000 0.000 0.316 120 F C -1.431 174.348 175.800 -0.035 0.000 1.141 120 F CA -0.526 57.448 58.000 -0.044 0.000 0.922 120 F CB 1.984 40.991 39.000 0.013 0.000 1.194 120 F HN 0.514 nan 8.300 nan 0.000 0.443 121 D N 4.609 124.776 120.400 -0.388 0.000 2.575 121 D HA 0.342 4.982 4.640 -0.000 0.000 0.250 121 D C -0.625 175.532 176.300 -0.238 0.000 1.279 121 D CA -0.355 53.547 54.000 -0.163 0.000 0.925 121 D CB 2.114 42.845 40.800 -0.115 0.000 1.261 121 D HN 0.764 nan 8.370 nan 0.000 0.567 122 G N 0.580 109.387 108.800 0.012 0.000 2.415 122 G HA2 0.617 4.577 3.960 -0.000 0.000 0.327 122 G HA3 0.617 4.577 3.960 -0.000 0.000 0.327 122 G C -0.111 174.887 174.900 0.163 0.000 1.182 122 G CA -0.564 44.634 45.100 0.164 0.000 0.924 122 G HN 0.314 nan 8.290 nan 0.000 0.470 123 V N -0.166 119.773 119.914 0.043 0.000 3.078 123 V HA 0.698 4.818 4.120 -0.000 0.000 0.311 123 V C 0.267 176.256 176.094 -0.175 0.000 1.138 123 V CA -1.189 61.106 62.300 -0.010 0.000 1.007 123 V CB 1.882 33.682 31.823 -0.039 0.000 1.045 123 V HN 0.736 nan 8.190 nan 0.000 0.432 124 N N -0.392 118.259 118.700 -0.082 0.000 2.776 124 N HA -0.180 4.560 4.740 -0.000 0.000 0.250 124 N C -0.684 174.716 175.510 -0.184 0.000 1.112 124 N CA 1.079 54.058 53.050 -0.119 0.000 0.733 124 N CB -1.487 36.913 38.487 -0.145 0.000 1.097 124 N HN 0.766 nan 8.380 nan 0.000 0.558 125 F N 1.496 121.444 119.950 -0.003 0.000 2.472 125 F HA 0.260 4.787 4.527 -0.000 0.000 0.364 125 F C -1.332 174.461 175.800 -0.013 0.000 1.090 125 F CA -1.574 56.417 58.000 -0.015 0.000 1.188 125 F CB 0.304 39.272 39.000 -0.052 0.000 1.105 125 F HN -0.128 nan 8.300 nan 0.000 0.536 126 P HA 0.050 nan 4.420 nan 0.000 0.268 126 P C 0.169 177.508 177.300 0.065 0.000 1.205 126 P CA 0.063 63.209 63.100 0.076 0.000 0.771 126 P CB 0.941 32.673 31.700 0.053 0.000 0.858 127 A N 3.652 126.496 122.820 0.040 0.000 1.978 127 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 127 A C 1.508 179.091 177.584 -0.001 0.000 1.170 127 A CA 1.877 53.927 52.037 0.022 0.000 0.636 127 A CB -1.105 17.905 19.000 0.017 0.000 0.810 127 A HN 0.693 nan 8.150 nan 0.000 0.448 128 N N 0.062 118.760 118.700 -0.004 0.000 2.398 128 N HA 0.164 4.904 4.740 -0.000 0.000 0.188 128 N C 0.803 176.287 175.510 -0.043 0.000 1.122 128 N CA 0.617 53.654 53.050 -0.021 0.000 0.866 128 N CB -0.752 37.727 38.487 -0.014 0.000 0.970 128 N HN 0.295 nan 8.380 nan 0.000 0.462 129 G N 1.040 109.816 108.800 -0.041 0.000 2.599 129 G HA2 0.283 4.243 3.960 -0.000 0.000 0.264 129 G HA3 0.283 4.243 3.960 -0.000 0.000 0.264 129 G C -1.488 173.305 174.900 -0.178 0.000 1.200 129 G CA -1.153 43.892 45.100 -0.092 0.000 0.896 129 G HN -0.011 nan 8.290 nan 0.000 0.536 130 P HA -0.061 nan 4.420 nan 0.000 0.223 130 P C 1.861 178.968 177.300 -0.322 0.000 1.151 130 P CA 0.379 63.256 63.100 -0.371 0.000 0.787 130 P CB 0.177 31.513 31.700 -0.607 0.000 0.788 131 V N -0.037 119.681 119.914 -0.326 0.000 2.283 131 V HA -0.169 3.951 4.120 -0.000 0.000 0.243 131 V C 2.525 178.484 176.094 -0.225 0.000 1.039 131 V CA 1.683 63.792 62.300 -0.318 0.000 1.016 131 V CB -1.061 30.419 31.823 -0.571 0.000 0.650 131 V HN 0.023 nan 8.190 nan 0.000 0.449 132 M N -0.625 118.882 119.600 -0.155 0.000 2.394 132 M HA -0.045 4.435 4.480 -0.000 0.000 0.264 132 M C 1.880 178.124 176.300 -0.094 0.000 1.073 132 M CA 1.252 56.498 55.300 -0.090 0.000 1.111 132 M CB -1.032 31.550 32.600 -0.030 0.000 1.401 132 M HN 0.404 nan 8.290 nan 0.000 0.448 133 Q N 0.224 119.957 119.800 -0.111 0.000 2.319 133 Q HA 0.087 4.427 4.340 -0.000 0.000 0.202 133 Q C -0.283 175.647 176.000 -0.116 0.000 0.896 133 Q CA -0.142 55.602 55.803 -0.100 0.000 0.942 133 Q CB 0.399 29.082 28.738 -0.091 0.000 1.083 133 Q HN 0.356 nan 8.270 nan 0.000 0.510 134 K N 0.507 120.818 120.400 -0.148 0.000 3.257 134 K HA -0.226 4.094 4.320 -0.000 0.000 0.270 134 K C 0.026 176.543 176.600 -0.138 0.000 0.984 134 K CA 0.343 56.532 56.287 -0.163 0.000 0.739 134 K CB -0.762 31.641 32.500 -0.161 0.000 1.351 134 K HN 0.247 nan 8.250 nan 0.000 0.463 135 R N 0.153 120.561 120.500 -0.154 0.000 2.393 135 R HA 0.004 4.344 4.340 -0.000 0.000 0.244 135 R C 0.691 176.906 176.300 -0.142 0.000 0.920 135 R CA 0.553 56.572 56.100 -0.135 0.000 1.076 135 R CB 0.554 30.769 30.300 -0.142 0.000 1.119 135 R HN 0.425 nan 8.270 nan 0.000 0.524 136 T N -2.991 111.469 114.554 -0.158 0.000 2.909 136 T HA 0.292 4.642 4.350 -0.000 0.000 0.289 136 T C 1.105 175.732 174.700 -0.123 0.000 1.005 136 T CA -0.743 61.264 62.100 -0.156 0.000 1.084 136 T CB 2.028 70.784 68.868 -0.186 0.000 0.975 136 T HN -0.218 nan 8.240 nan 0.000 0.509 137 V N 1.878 121.723 119.914 -0.114 0.000 2.854 137 V HA 0.363 4.483 4.120 -0.000 0.000 0.236 137 V C 0.484 176.553 176.094 -0.042 0.000 1.157 137 V CA 0.949 63.213 62.300 -0.060 0.000 1.187 137 V CB -0.409 31.386 31.823 -0.047 0.000 0.949 137 V HN 1.163 nan 8.190 nan 0.000 0.488 138 K N -1.698 118.656 120.400 -0.078 0.000 2.625 138 K HA 0.269 4.589 4.320 -0.000 0.000 0.284 138 K C -2.098 174.458 176.600 -0.073 0.000 0.984 138 K CA -0.823 55.446 56.287 -0.030 0.000 0.865 138 K CB 0.556 33.094 32.500 0.063 0.000 1.468 138 K HN 0.005 nan 8.250 nan 0.000 0.407 139 W N 2.341 123.683 121.300 0.070 0.000 2.238 139 W HA 0.195 4.855 4.660 0.000 0.000 0.321 139 W C 0.489 177.039 176.519 0.052 0.000 1.293 139 W CA -0.063 57.316 57.345 0.056 0.000 1.204 139 W CB 0.669 30.116 29.460 -0.022 0.000 1.167 139 W HN 0.356 nan 8.180 nan 0.000 0.553 140 E N 1.762 122.165 120.200 0.337 0.000 2.410 140 E HA 0.040 4.390 4.350 -0.000 0.000 0.255 140 E C -0.348 176.358 176.600 0.177 0.000 1.194 140 E CA -0.811 55.736 56.400 0.244 0.000 0.955 140 E CB 0.557 30.388 29.700 0.220 0.000 0.988 140 E HN 0.322 nan 8.360 nan 0.000 0.461 141 L N 1.463 122.776 121.223 0.151 0.000 2.601 141 L HA -0.096 4.244 4.340 -0.000 0.000 0.277 141 L C -0.312 176.557 176.870 -0.001 0.000 1.219 141 L CA 0.933 55.832 54.840 0.098 0.000 0.915 141 L CB 0.106 42.227 42.059 0.103 0.000 1.160 141 L HN 0.244 nan 8.230 nan 0.000 0.494 142 S N 2.950 118.562 115.700 -0.146 0.000 2.433 142 S HA 0.421 4.891 4.470 -0.000 0.000 0.310 142 S C -0.187 174.327 174.600 -0.145 0.000 1.097 142 S CA -0.616 57.327 58.200 -0.429 0.000 1.103 142 S CB 1.071 63.477 63.200 -1.323 0.000 0.992 142 S HN 0.672 nan 8.310 nan 0.000 0.469 143 T N 3.088 117.689 114.554 0.078 0.000 2.781 143 T HA 0.239 4.589 4.350 -0.000 0.000 0.305 143 T C -0.048 174.789 174.700 0.227 0.000 1.001 143 T CA -0.440 61.750 62.100 0.150 0.000 0.950 143 T CB 0.413 69.369 68.868 0.148 0.000 0.955 143 T HN 0.609 nan 8.240 nan 0.000 0.471 144 E N 3.316 123.627 120.200 0.185 0.000 2.259 144 E HA 0.182 4.532 4.350 -0.000 0.000 0.281 144 E C -0.428 176.157 176.600 -0.025 0.000 1.027 144 E CA -0.776 55.719 56.400 0.157 0.000 0.838 144 E CB 0.469 30.299 29.700 0.217 0.000 1.066 144 E HN 0.246 nan 8.360 nan 0.000 0.401 145 K N 4.598 124.963 120.400 -0.057 0.000 2.235 145 K HA 0.369 4.689 4.320 -0.000 0.000 0.266 145 K C -0.853 175.593 176.600 -0.256 0.000 0.980 145 K CA -0.779 55.379 56.287 -0.216 0.000 0.849 145 K CB 1.181 33.631 32.500 -0.083 0.000 1.098 145 K HN 0.403 nan 8.250 nan 0.000 0.445 146 L N 4.013 124.910 121.223 -0.543 0.000 2.346 146 L HA 0.535 4.875 4.340 -0.000 0.000 0.276 146 L C -0.619 176.021 176.870 -0.384 0.000 1.006 146 L CA -0.917 53.654 54.840 -0.448 0.000 0.817 146 L CB 0.912 42.621 42.059 -0.584 0.000 1.272 146 L HN 0.547 nan 8.230 nan 0.000 0.421 147 Y N 0.335 120.497 120.300 -0.229 0.000 2.581 147 Y HA 0.802 5.352 4.550 0.000 0.000 0.337 147 Y C -1.170 174.709 175.900 -0.035 0.000 1.108 147 Y CA -1.568 56.495 58.100 -0.061 0.000 1.033 147 Y CB 0.931 39.460 38.460 0.115 0.000 1.318 147 Y HN 0.177 nan 8.280 nan 0.000 0.459 148 V N 3.632 123.598 119.914 0.086 0.000 2.546 148 V HA 0.580 4.700 4.120 -0.000 0.000 0.284 148 V C -0.158 175.986 176.094 0.083 0.000 1.050 148 V CA -0.416 61.873 62.300 -0.018 0.000 0.981 148 V CB 1.215 33.047 31.823 0.015 0.000 0.990 148 V HN 0.847 nan 8.190 nan 0.000 0.474 149 R N 2.615 123.105 120.500 -0.017 0.000 2.584 149 R HA 0.351 4.691 4.340 -0.000 0.000 0.276 149 R C -1.050 175.257 176.300 0.011 0.000 1.046 149 R CA -0.515 55.618 56.100 0.055 0.000 0.906 149 R CB 1.338 31.707 30.300 0.115 0.000 1.215 149 R HN 0.758 nan 8.270 nan 0.000 0.449 150 D N 2.941 123.358 120.400 0.028 0.000 2.751 150 D HA -0.178 4.462 4.640 -0.000 0.000 0.233 150 D C 0.698 177.007 176.300 0.014 0.000 1.149 150 D CA 2.048 56.059 54.000 0.019 0.000 0.682 150 D CB -1.124 39.684 40.800 0.014 0.000 1.068 150 D HN 1.059 nan 8.370 nan 0.000 0.429 151 G N -2.142 106.668 108.800 0.016 0.000 2.168 151 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.263 151 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.263 151 G C 0.493 175.411 174.900 0.031 0.000 0.977 151 G CA 1.326 46.441 45.100 0.024 0.000 0.659 151 G HN 1.335 nan 8.290 nan 0.000 0.533 152 V N -3.148 116.760 119.914 -0.010 0.000 3.155 152 V HA 0.925 5.045 4.120 -0.000 0.000 0.313 152 V C -0.038 175.935 176.094 -0.201 0.000 1.162 152 V CA -1.494 60.782 62.300 -0.040 0.000 1.048 152 V CB 2.096 33.926 31.823 0.013 0.000 1.092 152 V HN 0.790 nan 8.190 nan 0.000 0.447 153 L N 2.305 123.320 121.223 -0.347 0.000 2.287 153 L HA 0.663 5.003 4.340 -0.000 0.000 0.287 153 L C -0.170 176.571 176.870 -0.215 0.000 1.022 153 L CA -0.107 54.476 54.840 -0.428 0.000 0.814 153 L CB 0.915 42.447 42.059 -0.878 0.000 1.217 153 L HN 0.753 nan 8.230 nan 0.000 0.420 154 K N 2.992 123.146 120.400 -0.410 0.000 2.166 154 K HA 0.764 5.084 4.320 -0.000 0.000 0.245 154 K C -0.607 175.753 176.600 -0.401 0.000 0.967 154 K CA -0.527 55.471 56.287 -0.481 0.000 0.863 154 K CB 1.888 33.852 32.500 -0.895 0.000 1.107 154 K HN 0.729 nan 8.250 nan 0.000 0.436 155 S N 0.192 115.774 115.700 -0.195 0.000 2.607 155 S HA 0.593 5.063 4.470 -0.000 0.000 0.273 155 S C -1.385 173.211 174.600 -0.008 0.000 1.148 155 S CA -0.888 57.281 58.200 -0.052 0.000 0.833 155 S CB 2.388 65.649 63.200 0.100 0.000 1.130 155 S HN 0.479 nan 8.310 nan 0.000 0.470 156 D N -0.577 119.841 120.400 0.031 0.000 2.581 156 D HA 0.694 5.334 4.640 -0.000 0.000 0.232 156 D C -0.694 175.550 176.300 -0.093 0.000 1.143 156 D CA -0.673 53.317 54.000 -0.016 0.000 0.881 156 D CB 2.163 42.981 40.800 0.030 0.000 1.500 156 D HN 0.946 nan 8.370 nan 0.000 0.458 157 G N 0.340 108.951 108.800 -0.315 0.000 2.742 157 G HA2 0.311 4.271 3.960 -0.000 0.000 0.296 157 G HA3 0.311 4.271 3.960 -0.000 0.000 0.296 157 G C -1.390 172.995 174.900 -0.858 0.000 1.436 157 G CA -0.707 44.006 45.100 -0.646 0.000 0.928 157 G HN 0.323 nan 8.290 nan 0.000 0.520 158 N N 1.228 119.624 118.700 -0.507 0.000 2.609 158 N HA 0.344 5.084 4.740 -0.000 0.000 0.234 158 N C -1.121 174.334 175.510 -0.093 0.000 1.001 158 N CA -0.263 52.611 53.050 -0.293 0.000 0.926 158 N CB 1.336 39.763 38.487 -0.100 0.000 1.130 158 N HN 0.338 nan 8.380 nan 0.000 0.510 159 Y N 0.662 120.941 120.300 -0.036 0.000 2.519 159 Y HA 0.734 5.284 4.550 -0.000 0.000 0.324 159 Y C 0.387 176.415 175.900 0.214 0.000 1.214 159 Y CA -1.956 56.161 58.100 0.028 0.000 1.260 159 Y CB 1.060 39.391 38.460 -0.216 0.000 1.311 159 Y HN 0.412 nan 8.280 nan 0.000 0.505 160 A N 1.230 124.376 122.820 0.544 0.000 2.459 160 A HA 0.682 5.002 4.320 -0.000 0.000 0.296 160 A C -1.764 176.021 177.584 0.335 0.000 1.039 160 A CA -0.674 51.595 52.037 0.387 0.000 0.698 160 A CB 0.853 20.005 19.000 0.254 0.000 1.261 160 A HN 0.692 nan 8.150 nan 0.000 0.405 161 L N 2.066 123.324 121.223 0.057 0.000 2.275 161 L HA 0.388 4.728 4.340 -0.000 0.000 0.288 161 L C 0.509 177.381 176.870 0.002 0.000 1.046 161 L CA -0.390 54.332 54.840 -0.197 0.000 0.805 161 L CB 1.819 43.626 42.059 -0.420 0.000 1.193 161 L HN 0.751 nan 8.230 nan 0.000 0.426 162 S N 4.112 119.775 115.700 -0.062 0.000 2.549 162 S HA 0.424 4.894 4.470 -0.000 0.000 0.283 162 S C -0.069 174.419 174.600 -0.186 0.000 1.320 162 S CA -0.421 57.630 58.200 -0.248 0.000 1.058 162 S CB 0.496 63.605 63.200 -0.152 0.000 0.882 162 S HN 0.314 nan 8.310 nan 0.000 0.498 163 L N 1.570 122.668 121.223 -0.208 0.000 2.313 163 L HA 0.462 4.802 4.340 -0.000 0.000 0.268 163 L C 0.710 177.513 176.870 -0.112 0.000 1.010 163 L CA -0.850 53.908 54.840 -0.137 0.000 0.814 163 L CB 0.855 42.847 42.059 -0.113 0.000 1.304 163 L HN 0.603 nan 8.230 nan 0.000 0.441 164 E N 0.548 120.694 120.200 -0.090 0.000 2.529 164 E HA 0.044 4.394 4.350 -0.000 0.000 0.259 164 E C 0.931 177.496 176.600 -0.058 0.000 0.966 164 E CA 1.058 57.419 56.400 -0.065 0.000 0.937 164 E CB 0.324 29.987 29.700 -0.061 0.000 0.923 164 E HN 0.788 nan 8.360 nan 0.000 0.468 165 G N 2.640 111.413 108.800 -0.044 0.000 2.184 165 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.264 165 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.264 165 G C 0.590 175.469 174.900 -0.035 0.000 0.975 165 G CA 0.204 45.285 45.100 -0.033 0.000 0.642 165 G HN 1.475 nan 8.290 nan 0.000 0.536 166 G N -1.772 106.991 108.800 -0.060 0.000 2.712 166 G HA2 0.539 4.499 3.960 -0.000 0.000 0.683 166 G HA3 0.539 4.499 3.960 -0.000 0.000 0.683 166 G C 1.032 175.876 174.900 -0.094 0.000 1.320 166 G CA 0.945 46.000 45.100 -0.076 0.000 0.847 166 G HN 2.691 nan 8.290 nan 0.000 0.553 167 G N -1.199 107.538 108.800 -0.105 0.000 2.746 167 G HA2 0.421 4.381 3.960 -0.000 0.000 0.685 167 G HA3 0.421 4.381 3.960 -0.000 0.000 0.685 167 G C -0.633 174.117 174.900 -0.250 0.000 1.350 167 G CA 0.648 45.723 45.100 -0.042 0.000 0.837 167 G HN 2.061 nan 8.290 nan 0.000 0.564 168 H N -1.377 117.743 119.070 0.083 0.000 2.821 168 H HA 0.661 5.217 4.556 0.000 0.000 0.373 168 H C -1.049 174.396 175.328 0.195 0.000 1.165 168 H CA -0.474 55.644 56.048 0.116 0.000 1.154 168 H CB 1.943 31.768 29.762 0.104 0.000 1.765 168 H HN 0.755 nan 8.280 nan 0.000 0.549 169 Y N 1.995 122.391 120.300 0.161 0.000 2.326 169 Y HA 0.415 4.965 4.550 0.000 0.000 0.331 169 Y C -0.921 175.113 175.900 0.223 0.000 0.962 169 Y CA -0.992 57.200 58.100 0.154 0.000 1.167 169 Y CB 0.655 39.170 38.460 0.092 0.000 1.148 169 Y HN 0.486 nan 8.280 nan 0.000 0.463 170 R N 4.265 124.771 120.500 0.010 0.000 2.404 170 R HA 0.525 4.865 4.340 -0.000 0.000 0.291 170 R C -1.161 175.049 176.300 -0.151 0.000 1.025 170 R CA -0.354 55.742 56.100 -0.007 0.000 0.991 170 R CB 1.297 31.617 30.300 0.034 0.000 1.053 170 R HN 0.786 nan 8.270 nan 0.000 0.479 171 C N 2.543 121.810 119.300 -0.056 0.000 2.608 171 C HA 0.361 4.821 4.460 -0.000 0.000 0.325 171 C C -1.315 173.617 174.990 -0.098 0.000 1.147 171 C CA -0.706 58.181 59.018 -0.220 0.000 1.359 171 C CB 1.246 28.826 27.740 -0.267 0.000 1.912 171 C HN 0.686 nan 8.230 nan 0.000 0.466 172 D N 3.922 124.228 120.400 -0.156 0.000 2.233 172 D HA 0.417 5.057 4.640 -0.000 0.000 0.240 172 D C -0.612 175.638 176.300 -0.084 0.000 1.074 172 D CA 0.317 54.230 54.000 -0.145 0.000 0.838 172 D CB 0.908 41.626 40.800 -0.137 0.000 1.124 172 D HN 0.477 nan 8.370 nan 0.000 0.475 173 F N 1.533 121.207 119.950 -0.460 0.000 2.422 173 F HA 0.380 4.907 4.527 -0.000 0.000 0.333 173 F C 0.929 176.558 175.800 -0.285 0.000 1.095 173 F CA -0.629 57.150 58.000 -0.369 0.000 1.038 173 F CB 1.480 40.235 39.000 -0.409 0.000 1.156 173 F HN -0.174 nan 8.300 nan 0.000 0.483 174 K N 2.424 122.751 120.400 -0.121 0.000 2.541 174 K HA 0.438 4.758 4.320 -0.000 0.000 0.250 174 K C -1.310 175.190 176.600 -0.167 0.000 0.950 174 K CA -0.720 55.499 56.287 -0.113 0.000 0.805 174 K CB 2.360 34.798 32.500 -0.103 0.000 1.166 174 K HN 0.496 nan 8.250 nan 0.000 0.430 175 T N 1.189 115.625 114.554 -0.196 0.000 2.863 175 T HA 0.405 4.755 4.350 -0.000 0.000 0.285 175 T C -0.540 173.951 174.700 -0.350 0.000 1.009 175 T CA -0.574 61.320 62.100 -0.343 0.000 0.989 175 T CB 1.785 70.303 68.868 -0.583 0.000 1.004 175 T HN 0.337 nan 8.240 nan 0.000 0.455 176 T N 2.837 117.206 114.554 -0.309 0.000 2.792 176 T HA 0.526 4.876 4.350 -0.000 0.000 0.280 176 T C -1.176 173.419 174.700 -0.176 0.000 0.990 176 T CA -0.480 61.495 62.100 -0.209 0.000 0.960 176 T CB 0.327 69.145 68.868 -0.083 0.000 0.939 176 T HN 0.393 nan 8.240 nan 0.000 0.439 177 Y N 1.887 122.265 120.300 0.131 0.000 2.360 177 Y HA 0.540 5.090 4.550 -0.000 0.000 0.337 177 Y C 0.643 176.698 175.900 0.257 0.000 1.039 177 Y CA -0.983 57.305 58.100 0.314 0.000 1.109 177 Y CB 1.388 40.046 38.460 0.329 0.000 1.201 177 Y HN 0.364 nan 8.280 nan 0.000 0.458 178 K N 2.393 123.106 120.400 0.522 0.000 2.604 178 K HA 0.662 4.982 4.320 -0.000 0.000 0.247 178 K C -0.792 176.000 176.600 0.319 0.000 0.956 178 K CA -0.658 55.841 56.287 0.353 0.000 0.896 178 K CB 1.677 34.294 32.500 0.195 0.000 1.131 178 K HN 0.760 nan 8.250 nan 0.000 0.440 179 A N 2.421 125.365 122.820 0.205 0.000 2.445 179 A HA 0.092 4.412 4.320 -0.000 0.000 0.242 179 A C 0.359 177.917 177.584 -0.044 0.000 1.075 179 A CA 0.024 52.006 52.037 -0.092 0.000 0.777 179 A CB 0.238 18.922 19.000 -0.527 0.000 1.013 179 A HN 0.781 nan 8.150 nan 0.000 0.493 180 K N 0.403 120.756 120.400 -0.077 0.000 2.476 180 K HA 0.074 4.394 4.320 -0.000 0.000 0.196 180 K C 0.064 176.619 176.600 -0.075 0.000 1.025 180 K CA 0.548 56.798 56.287 -0.060 0.000 1.138 180 K CB -0.167 32.297 32.500 -0.061 0.000 0.860 180 K HN 0.766 nan 8.250 nan 0.000 0.515 181 K N -2.415 117.921 120.400 -0.106 0.000 2.571 181 K HA 0.294 4.614 4.320 -0.000 0.000 0.289 181 K C -0.909 175.625 176.600 -0.111 0.000 1.028 181 K CA -1.009 55.222 56.287 -0.092 0.000 0.895 181 K CB 1.167 33.612 32.500 -0.091 0.000 1.534 181 K HN -0.294 nan 8.250 nan 0.000 0.421 182 V N 2.026 121.892 119.914 -0.081 0.000 2.521 182 V HA 0.248 4.368 4.120 -0.000 0.000 0.286 182 V C 0.135 176.162 176.094 -0.111 0.000 1.034 182 V CA -0.156 62.099 62.300 -0.075 0.000 1.045 182 V CB 0.500 32.298 31.823 -0.042 0.000 0.974 182 V HN 0.574 nan 8.190 nan 0.000 0.480 183 V N 2.559 122.389 119.914 -0.140 0.000 3.102 183 V HA 0.592 4.712 4.120 -0.000 0.000 0.312 183 V C -0.349 175.691 176.094 -0.089 0.000 1.135 183 V CA -1.136 61.059 62.300 -0.175 0.000 1.022 183 V CB 1.782 33.377 31.823 -0.379 0.000 1.056 183 V HN 0.780 nan 8.190 nan 0.000 0.436 184 Q N 1.125 120.880 119.800 -0.075 0.000 2.337 184 Q HA 0.436 4.776 4.340 -0.000 0.000 0.270 184 Q C -1.060 174.952 176.000 0.019 0.000 1.002 184 Q CA -0.198 55.590 55.803 -0.026 0.000 0.888 184 Q CB 0.805 29.524 28.738 -0.031 0.000 1.222 184 Q HN 0.746 nan 8.270 nan 0.000 0.400 185 L N 6.925 128.176 121.223 0.047 0.000 2.312 185 L HA 0.515 4.855 4.340 -0.000 0.000 0.281 185 L C -1.933 174.962 176.870 0.041 0.000 1.070 185 L CA -2.137 52.747 54.840 0.074 0.000 0.805 185 L CB 0.999 43.091 42.059 0.054 0.000 1.174 185 L HN 0.644 nan 8.230 nan 0.000 0.434 186 P HA 0.233 nan 4.420 nan 0.000 0.278 186 P C -1.147 176.217 177.300 0.107 0.000 1.258 186 P CA -0.612 62.517 63.100 0.049 0.000 0.811 186 P CB 1.051 32.785 31.700 0.057 0.000 1.063 187 D N -0.551 119.926 120.400 0.127 0.000 2.398 187 D HA 0.094 4.734 4.640 -0.000 0.000 0.247 187 D C -0.200 176.281 176.300 0.302 0.000 1.227 187 D CA 0.034 54.143 54.000 0.182 0.000 0.980 187 D CB -0.178 40.709 40.800 0.146 0.000 1.106 187 D HN 0.302 nan 8.370 nan 0.000 0.493 188 Y N 1.917 122.313 120.300 0.160 0.000 2.717 188 Y HA 0.083 4.633 4.550 0.001 0.000 0.330 188 Y C 0.582 176.593 175.900 0.185 0.000 1.217 188 Y CA 0.818 59.006 58.100 0.146 0.000 1.506 188 Y CB -0.042 38.466 38.460 0.080 0.000 1.268 188 Y HN 0.358 nan 8.280 nan 0.000 0.561 189 H N 1.137 120.024 119.070 -0.305 0.000 2.948 189 H HA 0.577 5.133 4.556 -0.000 0.000 0.315 189 H C -1.624 173.473 175.328 -0.384 0.000 1.360 189 H CA -1.107 54.810 56.048 -0.218 0.000 1.125 189 H CB 0.803 30.500 29.762 -0.108 0.000 1.844 189 H HN 0.494 nan 8.280 nan 0.000 0.529 190 S N -0.025 115.440 115.700 -0.393 0.000 2.600 190 S HA 0.624 5.094 4.470 -0.000 0.000 0.300 190 S C -0.655 173.643 174.600 -0.503 0.000 1.087 190 S CA -0.717 57.156 58.200 -0.545 0.000 0.965 190 S CB 2.092 64.863 63.200 -0.715 0.000 1.089 190 S HN 0.453 nan 8.310 nan 0.000 0.496 191 V N 2.159 121.871 119.914 -0.337 0.000 2.525 191 V HA 0.360 4.480 4.120 -0.000 0.000 0.299 191 V C -1.173 174.759 176.094 -0.269 0.000 1.034 191 V CA -0.896 61.203 62.300 -0.335 0.000 0.863 191 V CB 1.949 33.559 31.823 -0.356 0.000 0.999 191 V HN 0.765 nan 8.190 nan 0.000 0.423 192 D N 3.341 123.630 120.400 -0.184 0.000 2.264 192 D HA 0.394 5.034 4.640 -0.000 0.000 0.250 192 D C -0.257 175.826 176.300 -0.362 0.000 1.113 192 D CA 0.068 53.988 54.000 -0.134 0.000 0.871 192 D CB 0.634 41.414 40.800 -0.033 0.000 1.167 192 D HN 0.517 nan 8.370 nan 0.000 0.447 193 H N 1.319 120.306 119.070 -0.137 0.000 2.529 193 H HA 0.232 4.788 4.556 -0.000 0.000 0.348 193 H C -0.743 174.547 175.328 -0.063 0.000 1.079 193 H CA -0.546 55.412 56.048 -0.151 0.000 1.198 193 H CB 1.647 31.249 29.762 -0.268 0.000 1.521 193 H HN 0.424 nan 8.280 nan 0.000 0.514 194 H N 3.102 122.188 119.070 0.027 0.000 2.587 194 H HA 0.425 4.981 4.556 -0.000 0.000 0.325 194 H C -1.201 174.172 175.328 0.075 0.000 1.012 194 H CA -0.528 55.561 56.048 0.068 0.000 1.213 194 H CB 0.558 30.395 29.762 0.124 0.000 1.431 194 H HN 0.548 nan 8.280 nan 0.000 0.492 195 I N 4.459 124.851 120.570 -0.296 0.000 2.498 195 I HA 0.366 4.536 4.170 -0.000 0.000 0.290 195 I C -1.297 174.724 176.117 -0.159 0.000 1.032 195 I CA -0.514 60.685 61.300 -0.168 0.000 1.073 195 I CB 1.225 39.174 38.000 -0.085 0.000 1.251 195 I HN 0.750 nan 8.210 nan 0.000 0.426 196 E N 7.717 127.891 120.200 -0.043 0.000 2.278 196 E HA 0.391 4.741 4.350 -0.000 0.000 0.272 196 E C -1.438 175.241 176.600 0.132 0.000 0.890 196 E CA -0.703 55.718 56.400 0.035 0.000 0.770 196 E CB 1.834 31.552 29.700 0.030 0.000 1.212 196 E HN 0.582 nan 8.360 nan 0.000 0.415 197 I N 6.588 127.248 120.570 0.151 0.000 2.421 197 I HA 0.014 4.184 4.170 -0.000 0.000 0.291 197 I C 1.178 177.370 176.117 0.126 0.000 1.089 197 I CA -0.326 61.065 61.300 0.151 0.000 1.354 197 I CB 0.438 38.545 38.000 0.179 0.000 1.413 197 I HN 0.685 nan 8.210 nan 0.000 0.513 198 I N 3.916 124.542 120.570 0.093 0.000 2.333 198 I HA -0.069 4.101 4.170 -0.000 0.000 0.246 198 I C 1.159 177.281 176.117 0.009 0.000 1.106 198 I CA 1.201 62.532 61.300 0.051 0.000 1.411 198 I CB -0.758 37.259 38.000 0.028 0.000 1.082 198 I HN 0.650 nan 8.210 nan 0.000 0.420 199 S N 0.300 115.994 115.700 -0.010 0.000 2.570 199 S HA 0.667 5.137 4.470 -0.000 0.000 0.270 199 S C -0.863 173.672 174.600 -0.109 0.000 1.149 199 S CA -0.711 57.426 58.200 -0.105 0.000 0.837 199 S CB 2.335 65.464 63.200 -0.120 0.000 1.124 199 S HN 0.489 nan 8.310 nan 0.000 0.465 200 H N -1.532 117.385 119.070 -0.255 0.000 3.068 200 H HA 0.670 5.226 4.556 -0.000 0.000 0.342 200 H C -1.468 173.628 175.328 -0.386 0.000 1.284 200 H CA -0.834 54.972 56.048 -0.403 0.000 1.181 200 H CB 0.285 29.602 29.762 -0.742 0.000 1.898 200 H HN 0.628 nan 8.280 nan 0.000 0.540 201 D N 0.751 120.990 120.400 -0.268 0.000 2.398 201 D HA 0.072 4.712 4.640 -0.000 0.000 0.247 201 D C 1.214 177.408 176.300 -0.177 0.000 1.227 201 D CA -0.803 53.063 54.000 -0.223 0.000 0.980 201 D CB 1.075 41.794 40.800 -0.135 0.000 1.106 201 D HN 0.730 nan 8.370 nan 0.000 0.493 202 K N -0.535 119.793 120.400 -0.119 0.000 2.074 202 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 202 K C 0.644 177.246 176.600 0.004 0.000 1.048 202 K CA 1.899 58.154 56.287 -0.054 0.000 0.926 202 K CB -0.156 32.322 32.500 -0.037 0.000 0.713 202 K HN 0.609 nan 8.250 nan 0.000 0.444 203 D N -1.860 118.548 120.400 0.013 0.000 2.368 203 D HA -0.072 4.568 4.640 -0.000 0.000 0.218 203 D C -0.456 175.959 176.300 0.193 0.000 1.112 203 D CA -0.342 53.718 54.000 0.099 0.000 0.834 203 D CB -0.297 40.526 40.800 0.039 0.000 0.953 203 D HN 0.309 nan 8.370 nan 0.000 0.505 204 Y N -0.352 119.905 120.300 -0.072 0.000 4.409 204 Y HA -0.313 4.237 4.550 -0.000 0.000 0.228 204 Y C 1.807 177.640 175.900 -0.111 0.000 1.108 204 Y CA 0.520 58.513 58.100 -0.179 0.000 1.955 204 Y CB -2.693 35.580 38.460 -0.312 0.000 1.615 204 Y HN 0.021 nan 8.280 nan 0.000 0.665 205 S N -0.375 115.353 115.700 0.047 0.000 2.400 205 S HA -0.103 4.367 4.470 -0.000 0.000 0.232 205 S C 0.774 175.386 174.600 0.019 0.000 1.025 205 S CA 1.276 59.506 58.200 0.050 0.000 0.993 205 S CB -0.065 63.152 63.200 0.028 0.000 0.808 205 S HN 0.482 nan 8.310 nan 0.000 0.478 206 N N 0.685 119.360 118.700 -0.042 0.000 2.346 206 N HA 0.495 5.235 4.740 -0.000 0.000 0.289 206 N C -1.504 173.929 175.510 -0.128 0.000 1.027 206 N CA -0.151 52.860 53.050 -0.066 0.000 0.864 206 N CB 2.453 40.903 38.487 -0.062 0.000 1.370 206 N HN -0.096 nan 8.380 nan 0.000 0.481 207 V N 1.911 121.743 119.914 -0.137 0.000 2.760 207 V HA 0.370 4.490 4.120 -0.000 0.000 0.309 207 V C -0.256 175.783 176.094 -0.091 0.000 1.077 207 V CA -0.977 61.221 62.300 -0.169 0.000 0.910 207 V CB 2.532 34.129 31.823 -0.378 0.000 1.008 207 V HN 0.642 nan 8.190 nan 0.000 0.424 208 N N 3.500 122.167 118.700 -0.054 0.000 2.444 208 N HA 0.528 5.268 4.740 -0.000 0.000 0.262 208 N C -1.686 173.842 175.510 0.031 0.000 0.974 208 N CA -0.453 52.586 53.050 -0.018 0.000 0.933 208 N CB 1.775 40.249 38.487 -0.021 0.000 1.137 208 N HN 0.535 nan 8.380 nan 0.000 0.498 209 L N 3.695 124.949 121.223 0.053 0.000 2.341 209 L HA 0.447 4.787 4.340 -0.000 0.000 0.278 209 L C -1.052 175.902 176.870 0.139 0.000 1.005 209 L CA -0.527 54.378 54.840 0.109 0.000 0.818 209 L CB 1.326 43.459 42.059 0.124 0.000 1.259 209 L HN 0.663 nan 8.230 nan 0.000 0.418 210 H N 3.036 122.137 119.070 0.052 0.000 2.572 210 H HA 0.657 5.213 4.556 -0.000 0.000 0.359 210 H C -1.484 173.885 175.328 0.068 0.000 1.134 210 H CA -0.447 55.630 56.048 0.049 0.000 1.187 210 H CB 1.528 31.326 29.762 0.061 0.000 1.597 210 H HN 0.718 nan 8.280 nan 0.000 0.524 211 E N 3.136 123.003 120.200 -0.556 0.000 2.340 211 E HA 0.201 4.551 4.350 -0.000 0.000 0.273 211 E C -1.638 174.733 176.600 -0.382 0.000 0.891 211 E CA -0.819 55.381 56.400 -0.334 0.000 0.757 211 E CB 1.703 31.341 29.700 -0.103 0.000 1.231 211 E HN 0.792 nan 8.360 nan 0.000 0.439 212 H N 1.503 120.476 119.070 -0.161 0.000 2.600 212 H HA 0.738 5.294 4.556 0.000 0.000 0.357 212 H C -1.803 173.520 175.328 -0.007 0.000 1.106 212 H CA -0.608 55.420 56.048 -0.034 0.000 1.193 212 H CB 1.797 31.614 29.762 0.092 0.000 1.594 212 H HN 0.543 nan 8.280 nan 0.000 0.526 213 A N 4.398 127.034 122.820 -0.306 0.000 2.486 213 A HA 0.461 4.781 4.320 -0.000 0.000 0.300 213 A C -1.336 175.976 177.584 -0.454 0.000 1.048 213 A CA -0.750 51.026 52.037 -0.435 0.000 0.696 213 A CB 1.935 20.720 19.000 -0.358 0.000 1.278 213 A HN 0.811 nan 8.150 nan 0.000 0.405 214 E N 0.859 120.797 120.200 -0.437 0.000 2.275 214 E HA 0.560 4.910 4.350 -0.000 0.000 0.270 214 E C -0.520 175.921 176.600 -0.265 0.000 0.882 214 E CA -0.828 55.395 56.400 -0.295 0.000 0.758 214 E CB 2.327 31.892 29.700 -0.224 0.000 1.195 214 E HN 0.897 nan 8.360 nan 0.000 0.419 215 A N 3.514 126.105 122.820 -0.380 0.000 2.340 215 A HA 0.502 4.822 4.320 -0.000 0.000 0.268 215 A C -0.465 177.014 177.584 -0.175 0.000 1.100 215 A CA -0.325 51.435 52.037 -0.462 0.000 0.803 215 A CB 0.317 18.640 19.000 -1.130 0.000 1.043 215 A HN 0.746 nan 8.150 nan 0.000 0.488 216 H N -0.517 118.467 119.070 -0.143 0.000 3.016 216 H HA 0.789 5.344 4.556 -0.000 0.000 0.362 216 H C -0.878 174.459 175.328 0.015 0.000 1.233 216 H CA -0.173 55.838 56.048 -0.062 0.000 1.124 216 H CB 1.289 31.019 29.762 -0.053 0.000 1.850 216 H HN 0.881 nan 8.280 nan 0.000 0.549 217 S N 0.000 115.776 115.700 0.127 0.000 2.498 217 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 217 S CA 0.000 58.273 58.200 0.122 0.000 1.107 217 S CB 0.000 63.264 63.200 0.107 0.000 0.593 217 S HN 0.000 nan 8.310 nan 0.000 0.517