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 2p66_1_A DATA FIRST_RESID 7 DATA SEQUENCE PQETLNGGIT DMLTELANFE KNVSQAIHKY NAYRKAASVI AKYPHKIKSG DATA SEQUENCE AEAKKLPGVG TKIAEKIDEF LATGKLRKLE KIRQDDTSSS INFLTRVSGI DATA SEQUENCE GPSAARKFVD EGIKTLEDLR KNEDKLNHHQ RIGLKYFGDF EKRIPREEML DATA SEQUENCE QMQDIVLNEV KKVDSEYIAT VCGSFRRGAE SSGDMDVLLT HPSFTSESXX DATA SEQUENCE XPKLLHQVVE QLQKVHFITD TLSKGETKFM GVCQLPSKND EKEYPHRRID DATA SEQUENCE IRLIPKDQYY CGVLYFTGSD IFNKNMRAHA LEKGFTINEY TIRPLGVTGV DATA SEQUENCE AGEPLPVDSE KDIFDYIQWK YREPKDRSE 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.306 177.300 0.010 0.000 1.155 7 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 7 P CB 0.000 31.694 31.700 -0.010 0.000 0.726 8 Q N -0.560 119.247 119.800 0.012 0.000 2.414 8 Q HA 0.397 4.671 4.340 -0.110 0.000 0.288 8 Q C 1.373 177.389 176.000 0.027 0.000 1.086 8 Q CA 1.758 57.572 55.803 0.019 0.000 0.943 8 Q CB -0.941 27.809 28.738 0.019 0.000 1.282 8 Q HN 0.688 nan 8.270 nan 0.000 0.438 9 E N 0.420 120.637 120.200 0.029 0.000 2.038 9 E HA -0.193 4.091 4.350 -0.110 0.000 0.195 9 E C 2.258 178.885 176.600 0.045 0.000 1.000 9 E CA 2.029 58.450 56.400 0.035 0.000 0.803 9 E CB -1.424 28.296 29.700 0.033 0.000 0.750 9 E HN 0.886 nan 8.360 nan 0.000 0.448 10 T N 0.938 115.519 114.554 0.045 0.000 2.684 10 T HA -0.243 4.041 4.350 -0.110 0.000 0.267 10 T C 1.963 176.703 174.700 0.066 0.000 1.032 10 T CA 1.489 63.621 62.100 0.053 0.000 1.155 10 T CB -0.469 68.425 68.868 0.043 0.000 0.857 10 T HN 0.376 nan 8.240 nan 0.000 0.457 11 L N 0.521 121.782 121.223 0.063 0.000 1.997 11 L HA -0.163 4.111 4.340 -0.110 0.000 0.216 11 L C 1.379 178.311 176.870 0.103 0.000 1.074 11 L CA 1.579 56.466 54.840 0.079 0.000 0.763 11 L CB -0.201 41.901 42.059 0.071 0.000 0.890 11 L HN 0.358 nan 8.230 nan 0.000 0.434 12 N N -1.550 117.207 118.700 0.095 0.000 2.387 12 N HA 0.090 4.764 4.740 -0.110 0.000 0.259 12 N C 1.100 176.647 175.510 0.061 0.000 1.369 12 N CA 0.650 53.758 53.050 0.096 0.000 0.867 12 N CB 0.973 39.521 38.487 0.102 0.000 1.341 12 N HN 0.185 nan 8.380 nan 0.000 0.495 13 G N 0.850 109.689 108.800 0.065 0.000 2.421 13 G HA2 -0.203 3.691 3.960 -0.110 0.000 0.216 13 G HA3 -0.203 3.691 3.960 -0.110 0.000 0.216 13 G C 1.499 176.419 174.900 0.033 0.000 1.171 13 G CA 1.192 46.319 45.100 0.044 0.000 0.775 13 G HN 0.344 nan 8.290 nan 0.000 0.543 14 G N 0.892 109.757 108.800 0.108 0.000 2.469 14 G HA2 -0.207 3.687 3.960 -0.110 0.000 0.219 14 G HA3 -0.207 3.687 3.960 -0.110 0.000 0.219 14 G C 1.766 176.502 174.900 -0.272 0.000 1.150 14 G CA 0.926 46.132 45.100 0.176 0.000 0.763 14 G HN 0.459 nan 8.290 nan 0.000 0.561 15 I N 1.203 121.641 120.570 -0.219 0.000 2.235 15 I HA -0.129 3.975 4.170 -0.110 0.000 0.241 15 I C 3.238 179.199 176.117 -0.260 0.000 1.085 15 I CA 1.684 62.747 61.300 -0.395 0.000 1.378 15 I CB -0.595 37.323 38.000 -0.136 0.000 1.076 15 I HN 0.320 nan 8.210 nan 0.000 0.415 16 T N -2.013 112.468 114.554 -0.121 0.000 2.788 16 T HA -0.177 4.107 4.350 -0.110 0.000 0.268 16 T C 1.547 176.192 174.700 -0.092 0.000 1.044 16 T CA 1.333 63.385 62.100 -0.080 0.000 1.139 16 T CB -0.433 68.418 68.868 -0.029 0.000 0.867 16 T HN 0.186 nan 8.240 nan 0.000 0.454 17 D N 1.138 121.480 120.400 -0.097 0.000 2.084 17 D HA -0.094 4.480 4.640 -0.110 0.000 0.194 17 D C 2.049 178.275 176.300 -0.124 0.000 0.990 17 D CA 1.452 55.406 54.000 -0.076 0.000 0.826 17 D CB -0.491 40.285 40.800 -0.040 0.000 0.971 17 D HN 0.460 nan 8.370 nan 0.000 0.453 18 M N 0.492 119.955 119.600 -0.228 0.000 2.082 18 M HA -0.224 4.191 4.480 -0.110 0.000 0.258 18 M C 2.125 178.282 176.300 -0.238 0.000 1.071 18 M CA 1.553 56.690 55.300 -0.271 0.000 1.103 18 M CB -0.264 32.041 32.600 -0.491 0.000 1.307 18 M HN -0.020 nan 8.290 nan 0.000 0.409 19 L N -0.309 120.783 121.223 -0.218 0.000 2.013 19 L HA -0.249 4.026 4.340 -0.110 0.000 0.212 19 L C 2.454 179.232 176.870 -0.154 0.000 1.073 19 L CA 2.110 56.843 54.840 -0.179 0.000 0.753 19 L CB -1.456 40.574 42.059 -0.048 0.000 0.890 19 L HN 0.437 nan 8.230 nan 0.000 0.432 20 T N -1.125 113.380 114.554 -0.082 0.000 2.746 20 T HA -0.224 4.060 4.350 -0.110 0.000 0.267 20 T C 1.812 176.507 174.700 -0.010 0.000 1.039 20 T CA 1.363 63.449 62.100 -0.022 0.000 1.142 20 T CB -0.158 68.710 68.868 -0.000 0.000 0.866 20 T HN 0.340 nan 8.240 nan 0.000 0.444 21 E N 0.379 120.551 120.200 -0.045 0.000 2.118 21 E HA -0.088 4.196 4.350 -0.110 0.000 0.195 21 E C 2.145 178.725 176.600 -0.033 0.000 0.992 21 E CA 0.788 57.176 56.400 -0.021 0.000 0.804 21 E CB -0.167 29.505 29.700 -0.048 0.000 0.741 21 E HN 0.426 nan 8.360 nan 0.000 0.458 22 L N -0.028 121.083 121.223 -0.187 0.000 2.056 22 L HA -0.156 4.118 4.340 -0.110 0.000 0.207 22 L C 2.557 179.350 176.870 -0.128 0.000 1.078 22 L CA 0.915 55.562 54.840 -0.321 0.000 0.749 22 L CB -0.390 41.123 42.059 -0.911 0.000 0.901 22 L HN 0.171 nan 8.230 nan 0.000 0.433 23 A N 0.343 123.133 122.820 -0.050 0.000 1.877 23 A HA -0.225 4.029 4.320 -0.110 0.000 0.216 23 A C 2.023 179.850 177.584 0.405 0.000 1.186 23 A CA 1.959 54.162 52.037 0.276 0.000 0.620 23 A CB -0.595 18.515 19.000 0.184 0.000 0.822 23 A HN 0.424 nan 8.150 nan 0.000 0.443 24 N N -0.867 118.000 118.700 0.278 0.000 2.104 24 N HA -0.159 4.515 4.740 -0.110 0.000 0.190 24 N C 1.437 177.040 175.510 0.155 0.000 1.024 24 N CA 1.595 54.765 53.050 0.200 0.000 0.853 24 N CB -0.687 37.895 38.487 0.157 0.000 1.008 24 N HN 0.600 nan 8.380 nan 0.000 0.424 25 F N 2.343 122.321 119.950 0.046 0.000 2.075 25 F HA -0.158 4.303 4.527 -0.110 0.000 0.297 25 F C 2.185 178.016 175.800 0.051 0.000 1.113 25 F CA 1.391 59.409 58.000 0.031 0.000 1.218 25 F CB 0.017 39.019 39.000 0.002 0.000 0.984 25 F HN -0.090 nan 8.300 nan 0.000 0.472 26 E N 0.707 120.975 120.200 0.112 0.000 2.118 26 E HA -0.258 4.026 4.350 -0.110 0.000 0.195 26 E C 2.089 178.658 176.600 -0.052 0.000 0.992 26 E CA 1.449 57.870 56.400 0.034 0.000 0.804 26 E CB -0.454 29.421 29.700 0.292 0.000 0.741 26 E HN 0.527 nan 8.360 nan 0.000 0.458 27 K N 0.447 120.834 120.400 -0.022 0.000 2.044 27 K HA -0.060 4.194 4.320 -0.110 0.000 0.204 27 K C 1.693 178.171 176.600 -0.203 0.000 1.049 27 K CA 1.105 57.284 56.287 -0.180 0.000 0.945 27 K CB 0.140 32.338 32.500 -0.503 0.000 0.724 27 K HN -0.045 nan 8.250 nan 0.000 0.440 28 N N 0.205 118.801 118.700 -0.173 0.000 2.290 28 N HA -0.076 4.599 4.740 -0.110 0.000 0.179 28 N C 1.807 177.214 175.510 -0.172 0.000 1.016 28 N CA 1.061 54.023 53.050 -0.146 0.000 0.871 28 N CB 0.073 38.513 38.487 -0.078 0.000 0.987 28 N HN 0.040 nan 8.380 nan 0.000 0.431 29 V N 0.458 120.201 119.914 -0.285 0.000 2.391 29 V HA 0.024 4.078 4.120 -0.110 0.000 0.237 29 V C 1.971 177.843 176.094 -0.369 0.000 1.046 29 V CA 1.149 63.229 62.300 -0.366 0.000 1.053 29 V CB -0.576 30.861 31.823 -0.642 0.000 0.704 29 V HN 0.159 nan 8.190 nan 0.000 0.475 30 S N -0.775 114.628 115.700 -0.494 0.000 2.481 30 S HA -0.099 4.305 4.470 -0.110 0.000 0.231 30 S C 0.839 175.343 174.600 -0.160 0.000 0.996 30 S CA 0.369 58.393 58.200 -0.293 0.000 0.942 30 S CB -0.267 62.776 63.200 -0.262 0.000 0.768 30 S HN 0.683 nan 8.310 nan 0.000 0.520 31 Q N -0.889 118.813 119.800 -0.164 0.000 2.475 31 Q HA -0.214 4.060 4.340 -0.110 0.000 0.280 31 Q C -0.111 175.833 176.000 -0.093 0.000 1.234 31 Q CA 0.534 56.263 55.803 -0.124 0.000 0.873 31 Q CB -2.040 26.635 28.738 -0.105 0.000 1.256 31 Q HN 0.553 nan 8.270 nan 0.000 0.475 32 A N 0.537 123.315 122.820 -0.071 0.000 2.801 32 A HA 0.431 4.685 4.320 -0.110 0.000 0.344 32 A C 0.746 178.313 177.584 -0.027 0.000 1.322 32 A CA -0.387 51.633 52.037 -0.029 0.000 0.913 32 A CB 0.163 19.183 19.000 0.033 0.000 1.140 32 A HN 0.343 nan 8.150 nan 0.000 0.487 33 I N 1.109 121.592 120.570 -0.145 0.000 2.335 33 I HA -0.234 3.870 4.170 -0.110 0.000 0.251 33 I C 1.940 178.014 176.117 -0.071 0.000 1.129 33 I CA 1.853 63.068 61.300 -0.142 0.000 1.402 33 I CB -0.198 37.643 38.000 -0.266 0.000 1.069 33 I HN 0.703 nan 8.210 nan 0.000 0.424 34 H N 0.399 119.532 119.070 0.104 0.000 2.428 34 H HA -0.007 4.483 4.556 -0.111 0.000 0.296 34 H C 2.144 177.505 175.328 0.056 0.000 1.062 34 H CA 1.020 57.111 56.048 0.071 0.000 1.350 34 H CB -0.233 29.549 29.762 0.033 0.000 1.403 34 H HN 0.395 nan 8.280 nan 0.000 0.533 35 K N 0.366 120.860 120.400 0.157 0.000 2.057 35 K HA -0.149 4.105 4.320 -0.110 0.000 0.206 35 K C 2.136 178.852 176.600 0.192 0.000 1.050 35 K CA 0.974 57.325 56.287 0.106 0.000 0.935 35 K CB -0.239 32.355 32.500 0.156 0.000 0.715 35 K HN 0.200 nan 8.250 nan 0.000 0.439 36 Y N 2.817 123.190 120.300 0.121 0.000 2.081 36 Y HA -0.288 4.196 4.550 -0.111 0.000 0.280 36 Y C 1.775 177.751 175.900 0.127 0.000 1.163 36 Y CA 1.662 59.849 58.100 0.145 0.000 1.135 36 Y CB -0.424 38.072 38.460 0.060 0.000 0.970 36 Y HN 0.075 nan 8.280 nan 0.000 0.498 37 N N 0.562 119.223 118.700 -0.064 0.000 2.188 37 N HA -0.149 4.525 4.740 -0.110 0.000 0.184 37 N C 2.001 177.438 175.510 -0.122 0.000 1.018 37 N CA 1.344 54.284 53.050 -0.184 0.000 0.858 37 N CB -0.640 37.858 38.487 0.018 0.000 0.989 37 N HN 0.565 nan 8.380 nan 0.000 0.426 38 A N 0.360 123.135 122.820 -0.075 0.000 1.902 38 A HA -0.150 4.104 4.320 -0.110 0.000 0.217 38 A C 1.863 179.359 177.584 -0.147 0.000 1.181 38 A CA 1.082 53.040 52.037 -0.131 0.000 0.623 38 A CB -0.759 18.121 19.000 -0.200 0.000 0.818 38 A HN 0.241 nan 8.150 nan 0.000 0.443 39 Y N -0.663 119.597 120.300 -0.066 0.000 2.263 39 Y HA -0.050 4.434 4.550 -0.111 0.000 0.292 39 Y C 2.564 178.394 175.900 -0.117 0.000 1.130 39 Y CA 1.404 59.463 58.100 -0.068 0.000 1.179 39 Y CB -0.376 38.067 38.460 -0.028 0.000 0.998 39 Y HN 0.287 nan 8.280 nan 0.000 0.532 40 R N 0.629 121.097 120.500 -0.053 0.000 2.075 40 R HA -0.166 4.108 4.340 -0.110 0.000 0.232 40 R C 2.391 178.641 176.300 -0.083 0.000 1.126 40 R CA 1.615 57.628 56.100 -0.145 0.000 0.963 40 R CB -0.154 29.914 30.300 -0.387 0.000 0.858 40 R HN 0.196 nan 8.270 nan 0.000 0.435 41 K N -0.105 120.246 120.400 -0.082 0.000 2.057 41 K HA -0.131 4.123 4.320 -0.110 0.000 0.207 41 K C 1.844 178.426 176.600 -0.031 0.000 1.049 41 K CA 1.520 57.776 56.287 -0.051 0.000 0.931 41 K CB -0.133 32.338 32.500 -0.049 0.000 0.714 41 K HN 0.239 nan 8.250 nan 0.000 0.440 42 A N 0.957 123.762 122.820 -0.025 0.000 1.930 42 A HA -0.034 4.221 4.320 -0.110 0.000 0.217 42 A C 2.298 179.877 177.584 -0.007 0.000 1.175 42 A CA 1.643 53.671 52.037 -0.015 0.000 0.627 42 A CB -0.640 18.359 19.000 -0.002 0.000 0.815 42 A HN 0.479 nan 8.150 nan 0.000 0.443 43 A N 0.345 123.167 122.820 0.004 0.000 1.933 43 A HA -0.086 4.168 4.320 -0.110 0.000 0.218 43 A C 2.513 180.092 177.584 -0.008 0.000 1.175 43 A CA 2.317 54.350 52.037 -0.006 0.000 0.628 43 A CB -0.843 18.152 19.000 -0.008 0.000 0.814 43 A HN 0.950 nan 8.150 nan 0.000 0.444 44 S N -0.794 114.900 115.700 -0.009 0.000 2.395 44 S HA -0.054 4.351 4.470 -0.110 0.000 0.225 44 S C 1.722 176.327 174.600 0.008 0.000 1.027 44 S CA 1.158 59.358 58.200 -0.001 0.000 0.965 44 S CB -0.670 62.527 63.200 -0.005 0.000 0.812 44 S HN 0.199 nan 8.310 nan 0.000 0.482 45 V N 2.150 122.065 119.914 0.001 0.000 2.427 45 V HA -0.024 4.030 4.120 -0.110 0.000 0.248 45 V C 2.347 178.451 176.094 0.017 0.000 1.051 45 V CA 1.562 63.867 62.300 0.009 0.000 1.048 45 V CB -0.655 31.165 31.823 -0.006 0.000 0.666 45 V HN 0.517 nan 8.190 nan 0.000 0.456 46 I N 0.210 120.776 120.570 -0.005 0.000 2.756 46 I HA -0.169 3.935 4.170 -0.110 0.000 0.262 46 I C 2.448 178.602 176.117 0.061 0.000 1.225 46 I CA 0.948 62.244 61.300 -0.006 0.000 1.472 46 I CB -0.404 37.572 38.000 -0.041 0.000 1.094 46 I HN 0.298 nan 8.210 nan 0.000 0.454 47 A N 0.805 123.652 122.820 0.046 0.000 1.872 47 A HA -0.135 4.119 4.320 -0.110 0.000 0.214 47 A C 2.298 179.918 177.584 0.061 0.000 1.187 47 A CA 1.085 53.150 52.037 0.048 0.000 0.614 47 A CB -0.227 18.789 19.000 0.027 0.000 0.826 47 A HN 0.143 nan 8.150 nan 0.000 0.442 48 K N -0.943 119.494 120.400 0.061 0.000 2.103 48 K HA -0.126 4.128 4.320 -0.110 0.000 0.207 48 K C 0.221 176.860 176.600 0.065 0.000 1.048 48 K CA 0.327 56.645 56.287 0.051 0.000 0.930 48 K CB -0.707 31.823 32.500 0.049 0.000 0.716 48 K HN 0.506 nan 8.250 nan 0.000 0.444 49 Y N 3.752 124.024 120.300 -0.047 0.000 2.865 49 Y HA -0.083 4.400 4.550 -0.111 0.000 0.338 49 Y C -1.372 174.454 175.900 -0.124 0.000 1.269 49 Y CA -1.419 56.635 58.100 -0.077 0.000 1.585 49 Y CB 0.548 38.991 38.460 -0.029 0.000 1.224 49 Y HN 0.067 nan 8.280 nan 0.000 0.554 50 P HA 0.021 nan 4.420 nan 0.000 0.257 50 P C -0.805 176.138 177.300 -0.594 0.000 1.325 50 P CA 0.742 63.520 63.100 -0.537 0.000 0.850 50 P CB 0.384 31.737 31.700 -0.577 0.000 1.324 51 H N -0.259 118.545 119.070 -0.444 0.000 2.690 51 H HA 0.349 4.840 4.556 -0.108 0.000 0.368 51 H C -0.113 175.266 175.328 0.085 0.000 1.150 51 H CA -1.175 54.743 56.048 -0.216 0.000 1.174 51 H CB 1.684 31.257 29.762 -0.316 0.000 1.684 51 H HN -0.207 nan 8.280 nan 0.000 0.538 52 K N 2.972 123.506 120.400 0.222 0.000 2.294 52 K HA 0.139 4.393 4.320 -0.110 0.000 0.288 52 K C -0.209 176.531 176.600 0.234 0.000 1.072 52 K CA -0.105 56.299 56.287 0.194 0.000 0.960 52 K CB -0.892 31.681 32.500 0.122 0.000 1.043 52 K HN 0.477 nan 8.250 nan 0.000 0.455 53 I N 4.430 125.163 120.570 0.272 0.000 2.742 53 I HA -0.105 3.999 4.170 -0.110 0.000 0.287 53 I C 1.456 177.659 176.117 0.142 0.000 1.186 53 I CA 0.607 62.035 61.300 0.212 0.000 1.417 53 I CB 0.400 38.463 38.000 0.106 0.000 1.377 53 I HN 0.779 nan 8.210 nan 0.000 0.556 54 K N 4.679 125.150 120.400 0.119 0.000 2.358 54 K HA 0.265 4.520 4.320 -0.110 0.000 0.197 54 K C 0.473 177.111 176.600 0.065 0.000 1.025 54 K CA 0.713 57.050 56.287 0.082 0.000 1.104 54 K CB 0.308 32.847 32.500 0.065 0.000 0.855 54 K HN 0.827 nan 8.250 nan 0.000 0.531 55 S N -3.650 112.088 115.700 0.063 0.000 2.611 55 S HA 0.479 4.883 4.470 -0.110 0.000 0.270 55 S C 1.246 175.868 174.600 0.036 0.000 1.131 55 S CA 0.044 58.273 58.200 0.049 0.000 0.826 55 S CB 0.916 64.139 63.200 0.038 0.000 1.095 55 S HN 0.460 nan 8.310 nan 0.000 0.461 56 G N 1.155 109.975 108.800 0.034 0.000 2.421 56 G HA2 0.104 3.998 3.960 -0.110 0.000 0.216 56 G HA3 0.104 3.998 3.960 -0.110 0.000 0.216 56 G C 1.601 176.503 174.900 0.003 0.000 1.171 56 G CA 1.107 46.218 45.100 0.019 0.000 0.775 56 G HN 1.539 nan 8.290 nan 0.000 0.543 57 A N 0.630 123.456 122.820 0.011 0.000 1.986 57 A HA -0.128 4.126 4.320 -0.110 0.000 0.220 57 A C 2.145 179.730 177.584 0.002 0.000 1.171 57 A CA 2.182 54.223 52.037 0.007 0.000 0.640 57 A CB -0.445 18.564 19.000 0.014 0.000 0.811 57 A HN 0.537 nan 8.150 nan 0.000 0.451 58 E N -0.246 119.957 120.200 0.006 0.000 2.028 58 E HA -0.099 4.185 4.350 -0.110 0.000 0.191 58 E C 2.162 178.724 176.600 -0.063 0.000 0.988 58 E CA 0.976 57.381 56.400 0.008 0.000 0.799 58 E CB -0.268 29.459 29.700 0.046 0.000 0.755 58 E HN 0.528 nan 8.360 nan 0.000 0.447 59 A N 1.325 124.082 122.820 -0.105 0.000 2.019 59 A HA -0.189 4.065 4.320 -0.110 0.000 0.219 59 A C 2.064 179.576 177.584 -0.121 0.000 1.164 59 A CA 1.574 53.499 52.037 -0.186 0.000 0.644 59 A CB -0.450 18.465 19.000 -0.142 0.000 0.805 59 A HN 0.210 nan 8.150 nan 0.000 0.449 60 K N 0.264 120.627 120.400 -0.063 0.000 2.209 60 K HA -0.117 4.137 4.320 -0.110 0.000 0.204 60 K C 1.473 178.052 176.600 -0.034 0.000 1.048 60 K CA 1.356 57.619 56.287 -0.040 0.000 0.940 60 K CB -0.136 32.352 32.500 -0.019 0.000 0.729 60 K HN 0.421 nan 8.250 nan 0.000 0.451 61 K N 0.489 120.870 120.400 -0.031 0.000 2.585 61 K HA -0.028 4.227 4.320 -0.110 0.000 0.194 61 K C 0.125 176.719 176.600 -0.011 0.000 1.037 61 K CA 0.362 56.645 56.287 -0.007 0.000 0.964 61 K CB -0.086 32.427 32.500 0.022 0.000 0.787 61 K HN 0.188 nan 8.250 nan 0.000 0.488 62 L N 1.551 122.747 121.223 -0.044 0.000 2.358 62 L HA 0.338 4.612 4.340 -0.110 0.000 0.268 62 L C -2.189 174.665 176.870 -0.027 0.000 1.032 62 L CA -2.423 52.395 54.840 -0.038 0.000 0.805 62 L CB 0.830 42.836 42.059 -0.088 0.000 1.253 62 L HN -0.135 nan 8.230 nan 0.000 0.452 63 P HA 0.210 nan 4.420 nan 0.000 0.287 63 P C 0.385 177.671 177.300 -0.022 0.000 1.307 63 P CA 0.124 63.217 63.100 -0.013 0.000 0.777 63 P CB 1.454 33.154 31.700 -0.000 0.000 0.883 64 G N 2.099 110.881 108.800 -0.030 0.000 2.211 64 G HA2 -0.152 3.742 3.960 -0.110 0.000 0.201 64 G HA3 -0.152 3.742 3.960 -0.110 0.000 0.201 64 G C -0.335 174.534 174.900 -0.051 0.000 0.997 64 G CA -0.303 44.773 45.100 -0.040 0.000 0.652 64 G HN 0.497 nan 8.290 nan 0.000 0.500 65 V N 1.555 121.441 119.914 -0.047 0.000 2.357 65 V HA 0.775 4.829 4.120 -0.110 0.000 0.284 65 V C 0.977 177.045 176.094 -0.043 0.000 1.018 65 V CA 0.237 62.508 62.300 -0.049 0.000 0.841 65 V CB 1.002 32.792 31.823 -0.056 0.000 0.991 65 V HN 0.668 nan 8.190 nan 0.000 0.437 66 G N 2.863 111.636 108.800 -0.044 0.000 3.008 66 G HA2 0.366 4.260 3.960 -0.110 0.000 0.181 66 G HA3 0.366 4.260 3.960 -0.110 0.000 0.181 66 G C 0.888 175.775 174.900 -0.022 0.000 1.309 66 G CA 0.419 45.498 45.100 -0.035 0.000 1.009 66 G HN 0.482 nan 8.290 nan 0.000 0.584 67 T N 0.634 115.178 114.554 -0.016 0.000 2.777 67 T HA -0.038 4.246 4.350 -0.110 0.000 0.266 67 T C 2.410 177.113 174.700 0.006 0.000 1.040 67 T CA 1.040 63.138 62.100 -0.004 0.000 1.141 67 T CB -0.091 68.776 68.868 -0.002 0.000 0.868 67 T HN 0.170 nan 8.240 nan 0.000 0.444 68 K N 1.086 121.488 120.400 0.003 0.000 2.026 68 K HA 0.119 4.373 4.320 -0.110 0.000 0.208 68 K C 2.232 178.862 176.600 0.051 0.000 1.048 68 K CA 0.996 57.298 56.287 0.026 0.000 0.929 68 K CB -0.637 31.875 32.500 0.020 0.000 0.713 68 K HN 0.382 nan 8.250 nan 0.000 0.439 69 I N 0.898 121.491 120.570 0.040 0.000 2.353 69 I HA -0.211 3.893 4.170 -0.110 0.000 0.248 69 I C 2.359 178.501 176.117 0.042 0.000 1.119 69 I CA 0.829 62.173 61.300 0.073 0.000 1.417 69 I CB -0.322 37.714 38.000 0.059 0.000 1.078 69 I HN 0.032 nan 8.210 nan 0.000 0.421 70 A N 0.374 123.206 122.820 0.019 0.000 1.940 70 A HA -0.283 3.971 4.320 -0.110 0.000 0.219 70 A C 2.297 179.899 177.584 0.031 0.000 1.176 70 A CA 2.043 54.089 52.037 0.014 0.000 0.631 70 A CB -0.606 18.396 19.000 0.004 0.000 0.814 70 A HN 0.509 nan 8.150 nan 0.000 0.446 71 E N -0.229 119.992 120.200 0.035 0.000 2.152 71 E HA -0.164 4.120 4.350 -0.110 0.000 0.192 71 E C 1.843 178.477 176.600 0.057 0.000 0.983 71 E CA 1.193 57.618 56.400 0.042 0.000 0.818 71 E CB -0.065 29.658 29.700 0.038 0.000 0.758 71 E HN 0.628 nan 8.360 nan 0.000 0.467 72 K N 0.112 120.551 120.400 0.065 0.000 2.228 72 K HA 0.003 4.257 4.320 -0.110 0.000 0.202 72 K C 2.035 178.696 176.600 0.101 0.000 1.051 72 K CA 0.714 57.046 56.287 0.075 0.000 0.960 72 K CB 0.108 32.646 32.500 0.063 0.000 0.743 72 K HN 0.224 nan 8.250 nan 0.000 0.458 73 I N 1.291 121.910 120.570 0.082 0.000 2.439 73 I HA -0.234 3.870 4.170 -0.110 0.000 0.251 73 I C 1.469 177.674 176.117 0.148 0.000 1.139 73 I CA 1.025 62.393 61.300 0.113 0.000 1.438 73 I CB -0.190 37.845 38.000 0.058 0.000 1.085 73 I HN 0.145 nan 8.210 nan 0.000 0.427 74 D N 0.677 121.135 120.400 0.097 0.000 2.117 74 D HA -0.211 4.363 4.640 -0.110 0.000 0.198 74 D C 2.014 178.362 176.300 0.080 0.000 0.982 74 D CA 1.168 55.214 54.000 0.076 0.000 0.828 74 D CB -0.132 40.698 40.800 0.050 0.000 0.967 74 D HN 0.394 nan 8.370 nan 0.000 0.464 75 E N -0.560 119.695 120.200 0.093 0.000 2.152 75 E HA -0.155 4.130 4.350 -0.110 0.000 0.192 75 E C 1.917 178.584 176.600 0.111 0.000 0.983 75 E CA 0.341 56.791 56.400 0.083 0.000 0.818 75 E CB -0.068 29.679 29.700 0.079 0.000 0.758 75 E HN 0.159 nan 8.360 nan 0.000 0.467 76 F N 1.151 121.102 119.950 0.003 0.000 2.128 76 F HA -0.061 4.401 4.527 -0.109 0.000 0.295 76 F C 1.873 177.676 175.800 0.005 0.000 1.100 76 F CA 1.091 59.092 58.000 0.001 0.000 1.260 76 F CB -0.153 38.848 39.000 0.001 0.000 1.009 76 F HN -0.031 nan 8.300 nan 0.000 0.476 77 L N -0.121 121.123 121.223 0.034 0.000 2.046 77 L HA -0.191 4.083 4.340 -0.110 0.000 0.208 77 L C 2.765 179.565 176.870 -0.116 0.000 1.077 77 L CA 1.223 56.023 54.840 -0.068 0.000 0.747 77 L CB -1.241 40.847 42.059 0.048 0.000 0.896 77 L HN 0.246 nan 8.230 nan 0.000 0.432 78 A N 0.031 122.813 122.820 -0.063 0.000 1.855 78 A HA -0.176 4.079 4.320 -0.110 0.000 0.215 78 A C 2.348 179.879 177.584 -0.087 0.000 1.191 78 A CA 2.181 54.184 52.037 -0.056 0.000 0.613 78 A CB -0.799 18.189 19.000 -0.020 0.000 0.829 78 A HN 0.487 nan 8.150 nan 0.000 0.442 79 T N -5.162 109.330 114.554 -0.102 0.000 3.044 79 T HA 0.413 4.697 4.350 -0.110 0.000 0.250 79 T C 1.486 176.079 174.700 -0.179 0.000 1.081 79 T CA 1.094 63.132 62.100 -0.104 0.000 1.040 79 T CB 0.317 69.154 68.868 -0.052 0.000 0.962 79 T HN 1.715 nan 8.240 nan 0.000 0.506 80 G N 2.172 110.757 108.800 -0.359 0.000 2.212 80 G HA2 -0.318 3.576 3.960 -0.110 0.000 0.266 80 G HA3 -0.318 3.576 3.960 -0.110 0.000 0.266 80 G C 0.055 174.699 174.900 -0.426 0.000 0.978 80 G CA 0.876 45.641 45.100 -0.559 0.000 0.632 80 G HN 0.993 nan 8.290 nan 0.000 0.537 81 K N -1.627 118.686 120.400 -0.146 0.000 2.208 81 K HA 0.929 5.183 4.320 -0.110 0.000 0.241 81 K C -1.261 175.462 176.600 0.206 0.000 1.087 81 K CA -1.348 54.988 56.287 0.082 0.000 0.883 81 K CB 1.642 34.158 32.500 0.026 0.000 1.360 81 K HN 0.485 nan 8.250 nan 0.000 0.496 82 L N 1.377 122.686 121.223 0.143 0.000 2.555 82 L HA 0.380 4.654 4.340 -0.110 0.000 0.264 82 L C 0.968 177.853 176.870 0.026 0.000 0.972 82 L CA -0.308 54.591 54.840 0.098 0.000 0.876 82 L CB 1.670 43.774 42.059 0.075 0.000 1.216 82 L HN 0.843 nan 8.230 nan 0.000 0.415 83 R N 2.435 122.946 120.500 0.017 0.000 2.133 83 R HA -0.255 4.020 4.340 -0.110 0.000 0.245 83 R C 1.790 178.070 176.300 -0.034 0.000 1.137 83 R CA 2.601 58.698 56.100 -0.005 0.000 0.947 83 R CB 0.064 30.365 30.300 0.001 0.000 0.865 83 R HN 0.728 nan 8.270 nan 0.000 0.437 84 K N 0.349 120.719 120.400 -0.050 0.000 2.009 84 K HA -0.163 4.091 4.320 -0.110 0.000 0.210 84 K C 2.178 178.675 176.600 -0.172 0.000 1.049 84 K CA 1.773 57.994 56.287 -0.109 0.000 0.929 84 K CB -0.191 32.242 32.500 -0.113 0.000 0.714 84 K HN 0.253 nan 8.250 nan 0.000 0.440 85 L N 0.910 122.045 121.223 -0.148 0.000 2.191 85 L HA -0.162 4.112 4.340 -0.110 0.000 0.212 85 L C 2.547 179.356 176.870 -0.102 0.000 1.103 85 L CA 0.872 55.618 54.840 -0.158 0.000 0.769 85 L CB -0.352 41.644 42.059 -0.107 0.000 0.908 85 L HN 0.299 nan 8.230 nan 0.000 0.438 86 E N 0.674 120.837 120.200 -0.062 0.000 2.017 86 E HA -0.215 4.069 4.350 -0.110 0.000 0.193 86 E C 2.145 178.719 176.600 -0.044 0.000 0.997 86 E CA 1.298 57.676 56.400 -0.037 0.000 0.804 86 E CB -0.067 29.622 29.700 -0.019 0.000 0.757 86 E HN 0.452 nan 8.360 nan 0.000 0.448 87 K N 0.331 120.697 120.400 -0.056 0.000 2.209 87 K HA -0.048 4.207 4.320 -0.110 0.000 0.204 87 K C 2.235 178.802 176.600 -0.055 0.000 1.048 87 K CA 0.694 56.954 56.287 -0.046 0.000 0.940 87 K CB -0.088 32.386 32.500 -0.042 0.000 0.729 87 K HN 0.121 nan 8.250 nan 0.000 0.451 88 I N 0.627 121.128 120.570 -0.115 0.000 2.353 88 I HA -0.230 3.874 4.170 -0.110 0.000 0.248 88 I C 2.103 178.201 176.117 -0.032 0.000 1.119 88 I CA 1.117 62.341 61.300 -0.127 0.000 1.417 88 I CB -0.080 37.703 38.000 -0.362 0.000 1.078 88 I HN 0.106 nan 8.210 nan 0.000 0.421 89 R N 0.164 120.643 120.500 -0.035 0.000 2.148 89 R HA -0.101 4.173 4.340 -0.110 0.000 0.223 89 R C 2.194 178.497 176.300 0.006 0.000 1.088 89 R CA 0.726 56.824 56.100 -0.004 0.000 0.985 89 R CB -0.062 30.233 30.300 -0.008 0.000 0.880 89 R HN 0.366 nan 8.270 nan 0.000 0.451 90 Q N 0.655 120.455 119.800 -0.000 0.000 2.137 90 Q HA -0.037 4.237 4.340 -0.110 0.000 0.198 90 Q C 0.109 176.119 176.000 0.017 0.000 0.960 90 Q CA 0.568 56.374 55.803 0.005 0.000 0.847 90 Q CB -0.329 28.410 28.738 0.001 0.000 0.915 90 Q HN 0.158 nan 8.270 nan 0.000 0.448 91 D N 2.796 123.211 120.400 0.025 0.000 2.662 91 D HA -0.099 4.475 4.640 -0.110 0.000 0.237 91 D C 0.670 176.999 176.300 0.048 0.000 1.154 91 D CA 0.189 54.216 54.000 0.046 0.000 0.861 91 D CB 0.443 41.289 40.800 0.076 0.000 1.146 91 D HN 0.186 nan 8.370 nan 0.000 0.518 92 D N 1.444 121.868 120.400 0.040 0.000 2.310 92 D HA -0.125 4.449 4.640 -0.110 0.000 0.212 92 D C 1.058 177.387 176.300 0.048 0.000 0.965 92 D CA 0.809 54.830 54.000 0.036 0.000 0.879 92 D CB 0.020 40.836 40.800 0.026 0.000 0.921 92 D HN 0.304 nan 8.370 nan 0.000 0.510 93 T N -0.310 114.281 114.554 0.061 0.000 3.045 93 T HA 0.007 4.291 4.350 -0.110 0.000 0.239 93 T C 2.125 176.879 174.700 0.090 0.000 1.008 93 T CA 0.517 62.658 62.100 0.069 0.000 1.143 93 T CB -0.017 68.888 68.868 0.061 0.000 0.894 93 T HN 0.048 nan 8.240 nan 0.000 0.451 94 S N 1.934 117.705 115.700 0.118 0.000 2.383 94 S HA -0.105 4.299 4.470 -0.110 0.000 0.229 94 S C 2.372 177.064 174.600 0.153 0.000 1.030 94 S CA 1.242 59.543 58.200 0.168 0.000 1.002 94 S CB -0.335 63.036 63.200 0.285 0.000 0.829 94 S HN 0.436 nan 8.310 nan 0.000 0.467 95 S N 1.419 117.192 115.700 0.122 0.000 2.371 95 S HA -0.030 4.374 4.470 -0.110 0.000 0.224 95 S C 2.184 176.867 174.600 0.138 0.000 1.029 95 S CA 1.070 59.339 58.200 0.114 0.000 0.978 95 S CB -0.354 62.888 63.200 0.070 0.000 0.833 95 S HN 0.483 nan 8.310 nan 0.000 0.466 96 S N 1.750 117.523 115.700 0.122 0.000 2.368 96 S HA 0.076 4.480 4.470 -0.110 0.000 0.224 96 S C 1.802 176.502 174.600 0.167 0.000 1.029 96 S CA 0.874 59.165 58.200 0.152 0.000 0.988 96 S CB -0.385 62.880 63.200 0.107 0.000 0.838 96 S HN 0.395 nan 8.310 nan 0.000 0.462 97 I N 1.723 122.364 120.570 0.118 0.000 2.315 97 I HA -0.165 3.939 4.170 -0.110 0.000 0.248 97 I C 2.309 178.474 176.117 0.080 0.000 1.117 97 I CA 0.855 62.205 61.300 0.083 0.000 1.404 97 I CB -0.389 37.637 38.000 0.042 0.000 1.071 97 I HN 0.238 nan 8.210 nan 0.000 0.419 98 N N 0.903 119.672 118.700 0.114 0.000 2.084 98 N HA -0.230 4.444 4.740 -0.110 0.000 0.190 98 N C 1.722 177.325 175.510 0.155 0.000 1.030 98 N CA 1.394 54.516 53.050 0.120 0.000 0.849 98 N CB -0.291 38.289 38.487 0.155 0.000 1.012 98 N HN 0.231 nan 8.380 nan 0.000 0.423 99 F N 1.274 121.261 119.950 0.060 0.000 2.075 99 F HA -0.039 4.422 4.527 -0.110 0.000 0.297 99 F C 1.881 177.724 175.800 0.072 0.000 1.113 99 F CA 1.222 59.262 58.000 0.067 0.000 1.218 99 F CB -0.669 38.351 39.000 0.034 0.000 0.984 99 F HN 0.020 nan 8.300 nan 0.000 0.472 100 L N 0.171 121.284 121.223 -0.184 0.000 2.081 100 L HA -0.271 4.003 4.340 -0.110 0.000 0.212 100 L C 2.394 179.157 176.870 -0.180 0.000 1.080 100 L CA 1.975 56.653 54.840 -0.269 0.000 0.754 100 L CB -1.582 40.471 42.059 -0.011 0.000 0.893 100 L HN 0.382 nan 8.230 nan 0.000 0.433 101 T N -3.297 111.206 114.554 -0.085 0.000 3.098 101 T HA -0.148 4.136 4.350 -0.110 0.000 0.266 101 T C 1.758 176.432 174.700 -0.043 0.000 1.145 101 T CA 0.576 62.645 62.100 -0.052 0.000 1.092 101 T CB -0.294 68.546 68.868 -0.046 0.000 0.908 101 T HN 0.320 nan 8.240 nan 0.000 0.526 102 R N 0.406 120.865 120.500 -0.068 0.000 2.276 102 R HA 0.186 4.460 4.340 -0.110 0.000 0.203 102 R C 0.095 176.484 176.300 0.149 0.000 1.017 102 R CA 0.028 56.151 56.100 0.039 0.000 1.010 102 R CB -0.018 30.348 30.300 0.110 0.000 0.900 102 R HN 0.322 nan 8.270 nan 0.000 0.469 103 V N 1.300 121.277 119.914 0.104 0.000 2.488 103 V HA 0.018 4.072 4.120 -0.110 0.000 0.277 103 V C 0.475 176.630 176.094 0.102 0.000 1.046 103 V CA -0.257 62.150 62.300 0.179 0.000 0.986 103 V CB 1.520 33.369 31.823 0.043 0.000 0.989 103 V HN 0.096 nan 8.190 nan 0.000 0.475 104 S N 3.982 119.784 115.700 0.170 0.000 2.525 104 S HA 0.424 4.829 4.470 -0.110 0.000 0.285 104 S C 1.215 175.788 174.600 -0.044 0.000 1.283 104 S CA 0.763 59.043 58.200 0.133 0.000 1.072 104 S CB -0.070 63.325 63.200 0.325 0.000 0.867 104 S HN 1.602 nan 8.310 nan 0.000 0.492 105 G N 4.152 112.747 108.800 -0.342 0.000 2.218 105 G HA2 -0.176 3.718 3.960 -0.110 0.000 0.216 105 G HA3 -0.176 3.718 3.960 -0.110 0.000 0.216 105 G C 0.058 174.819 174.900 -0.232 0.000 0.994 105 G CA -0.090 44.632 45.100 -0.630 0.000 0.637 105 G HN 0.699 nan 8.290 nan 0.000 0.505 106 I N 2.347 122.854 120.570 -0.104 0.000 2.330 106 I HA 0.567 4.671 4.170 -0.110 0.000 0.286 106 I C 1.102 177.181 176.117 -0.063 0.000 1.025 106 I CA -0.163 61.118 61.300 -0.031 0.000 1.197 106 I CB 1.233 39.271 38.000 0.063 0.000 1.358 106 I HN 0.186 nan 8.210 nan 0.000 0.467 107 G N 6.157 114.904 108.800 -0.088 0.000 2.671 107 G HA2 0.396 4.290 3.960 -0.110 0.000 0.275 107 G HA3 0.396 4.290 3.960 -0.110 0.000 0.275 107 G C -2.112 172.732 174.900 -0.093 0.000 1.368 107 G CA -1.025 44.018 45.100 -0.094 0.000 1.044 107 G HN 0.299 nan 8.290 nan 0.000 0.543 108 P HA -0.145 nan 4.420 nan 0.000 0.215 108 P C 2.288 179.526 177.300 -0.103 0.000 1.157 108 P CA 2.048 65.086 63.100 -0.103 0.000 0.874 108 P CB 0.147 31.777 31.700 -0.117 0.000 0.790 109 S N -0.903 114.730 115.700 -0.112 0.000 2.351 109 S HA -0.207 4.197 4.470 -0.110 0.000 0.220 109 S C 2.017 176.511 174.600 -0.177 0.000 1.035 109 S CA 1.706 59.832 58.200 -0.125 0.000 1.031 109 S CB -1.191 61.940 63.200 -0.115 0.000 0.928 109 S HN 0.072 nan 8.310 nan 0.000 0.433 110 A N 1.605 124.294 122.820 -0.218 0.000 1.902 110 A HA 0.158 4.412 4.320 -0.110 0.000 0.217 110 A C 2.513 179.880 177.584 -0.362 0.000 1.181 110 A CA 2.060 53.855 52.037 -0.404 0.000 0.623 110 A CB -1.540 17.233 19.000 -0.378 0.000 0.818 110 A HN 0.845 nan 8.150 nan 0.000 0.443 111 A N -0.197 122.555 122.820 -0.113 0.000 1.892 111 A HA -0.258 3.996 4.320 -0.110 0.000 0.218 111 A C 2.268 179.857 177.584 0.008 0.000 1.188 111 A CA 2.107 54.162 52.037 0.030 0.000 0.631 111 A CB -0.567 18.441 19.000 0.013 0.000 0.822 111 A HN 0.580 nan 8.150 nan 0.000 0.447 112 R N -0.192 120.275 120.500 -0.056 0.000 2.081 112 R HA -0.143 4.131 4.340 -0.110 0.000 0.235 112 R C 2.157 178.426 176.300 -0.052 0.000 1.131 112 R CA 1.828 57.902 56.100 -0.042 0.000 0.960 112 R CB -0.227 30.037 30.300 -0.061 0.000 0.856 112 R HN 0.564 nan 8.270 nan 0.000 0.436 113 K N -0.477 119.837 120.400 -0.143 0.000 2.057 113 K HA -0.140 4.114 4.320 -0.110 0.000 0.207 113 K C 2.011 178.572 176.600 -0.064 0.000 1.049 113 K CA 1.447 57.639 56.287 -0.159 0.000 0.931 113 K CB -0.239 32.087 32.500 -0.291 0.000 0.714 113 K HN 0.096 nan 8.250 nan 0.000 0.440 114 F N 1.213 121.151 119.950 -0.021 0.000 2.069 114 F HA -0.191 4.269 4.527 -0.110 0.000 0.298 114 F C 2.411 178.205 175.800 -0.009 0.000 1.113 114 F CA 0.752 58.742 58.000 -0.018 0.000 1.214 114 F CB -1.125 37.860 39.000 -0.025 0.000 0.978 114 F HN -0.257 nan 8.300 nan 0.000 0.474 115 V N 0.079 120.112 119.914 0.199 0.000 2.568 115 V HA -0.272 3.782 4.120 -0.110 0.000 0.253 115 V C 1.848 177.988 176.094 0.076 0.000 1.072 115 V CA 1.988 64.357 62.300 0.114 0.000 1.084 115 V CB -0.617 31.261 31.823 0.090 0.000 0.676 115 V HN 0.255 nan 8.190 nan 0.000 0.469 116 D N -0.158 120.279 120.400 0.061 0.000 2.194 116 D HA -0.075 4.499 4.640 -0.110 0.000 0.204 116 D C 1.983 178.310 176.300 0.045 0.000 0.964 116 D CA 0.747 54.770 54.000 0.038 0.000 0.846 116 D CB -0.115 40.694 40.800 0.015 0.000 0.962 116 D HN 0.528 nan 8.370 nan 0.000 0.490 117 E N -0.088 120.154 120.200 0.070 0.000 2.463 117 E HA 0.178 4.463 4.350 -0.110 0.000 0.191 117 E C 1.099 177.736 176.600 0.061 0.000 1.083 117 E CA 0.282 56.724 56.400 0.070 0.000 0.872 117 E CB 0.275 30.038 29.700 0.105 0.000 0.966 117 E HN 0.284 nan 8.360 nan 0.000 0.491 118 G N 1.675 110.509 108.800 0.057 0.000 2.225 118 G HA2 -0.304 3.590 3.960 -0.110 0.000 0.254 118 G HA3 -0.304 3.590 3.960 -0.110 0.000 0.254 118 G C 0.365 175.285 174.900 0.034 0.000 0.988 118 G CA -0.075 45.048 45.100 0.038 0.000 0.625 118 G HN 0.279 nan 8.290 nan 0.000 0.527 119 I N 1.466 122.067 120.570 0.051 0.000 2.363 119 I HA 0.342 4.446 4.170 -0.110 0.000 0.292 119 I C 1.158 177.289 176.117 0.023 0.000 1.075 119 I CA 0.635 61.935 61.300 0.002 0.000 1.333 119 I CB 0.832 38.798 38.000 -0.056 0.000 1.415 119 I HN 0.371 nan 8.210 nan 0.000 0.502 120 K N 2.961 123.366 120.400 0.008 0.000 2.603 120 K HA 0.227 4.481 4.320 -0.110 0.000 0.195 120 K C -0.117 176.539 176.600 0.093 0.000 1.213 120 K CA -0.391 55.931 56.287 0.058 0.000 1.084 120 K CB 0.538 33.080 32.500 0.070 0.000 0.981 120 K HN 0.578 nan 8.250 nan 0.000 0.577 121 T N -2.924 111.654 114.554 0.040 0.000 2.865 121 T HA 0.411 4.695 4.350 -0.110 0.000 0.294 121 T C 0.916 175.632 174.700 0.026 0.000 1.119 121 T CA -1.059 61.084 62.100 0.073 0.000 1.007 121 T CB 1.412 70.263 68.868 -0.028 0.000 1.225 121 T HN -0.025 nan 8.240 nan 0.000 0.515 122 L N 0.250 121.505 121.223 0.054 0.000 2.046 122 L HA -0.036 4.239 4.340 -0.110 0.000 0.208 122 L C 2.940 179.738 176.870 -0.121 0.000 1.077 122 L CA 1.721 56.497 54.840 -0.107 0.000 0.747 122 L CB -0.486 41.468 42.059 -0.176 0.000 0.896 122 L HN 0.899 nan 8.230 nan 0.000 0.432 123 E N 0.228 120.374 120.200 -0.090 0.000 2.085 123 E HA -0.261 4.023 4.350 -0.110 0.000 0.194 123 E C 1.662 178.205 176.600 -0.094 0.000 0.994 123 E CA 1.518 57.866 56.400 -0.087 0.000 0.801 123 E CB 0.140 29.798 29.700 -0.070 0.000 0.743 123 E HN 0.437 nan 8.360 nan 0.000 0.453 124 D N 0.403 120.746 120.400 -0.096 0.000 2.117 124 D HA -0.169 4.406 4.640 -0.110 0.000 0.197 124 D C 2.160 178.364 176.300 -0.161 0.000 0.987 124 D CA 0.816 54.750 54.000 -0.109 0.000 0.829 124 D CB -0.243 40.497 40.800 -0.099 0.000 0.961 124 D HN 0.263 nan 8.370 nan 0.000 0.460 125 L N 0.503 121.599 121.223 -0.212 0.000 2.012 125 L HA -0.174 4.100 4.340 -0.110 0.000 0.210 125 L C 2.666 179.419 176.870 -0.195 0.000 1.073 125 L CA 1.226 55.899 54.840 -0.279 0.000 0.748 125 L CB -0.301 41.574 42.059 -0.307 0.000 0.891 125 L HN -0.050 nan 8.230 nan 0.000 0.431 126 R N 0.173 120.581 120.500 -0.153 0.000 2.105 126 R HA -0.188 4.086 4.340 -0.110 0.000 0.239 126 R C 2.275 178.516 176.300 -0.098 0.000 1.135 126 R CA 1.447 57.475 56.100 -0.120 0.000 0.967 126 R CB -0.225 30.012 30.300 -0.104 0.000 0.861 126 R HN 0.358 nan 8.270 nan 0.000 0.442 127 K N -0.067 120.277 120.400 -0.094 0.000 2.217 127 K HA -0.001 4.253 4.320 -0.110 0.000 0.202 127 K C 0.736 177.294 176.600 -0.069 0.000 1.051 127 K CA 0.753 56.997 56.287 -0.071 0.000 0.952 127 K CB 0.180 32.642 32.500 -0.063 0.000 0.736 127 K HN 0.176 nan 8.250 nan 0.000 0.453 128 N N 1.633 120.277 118.700 -0.094 0.000 2.458 128 N HA -0.023 4.651 4.740 -0.110 0.000 0.274 128 N C 0.395 175.859 175.510 -0.077 0.000 1.242 128 N CA 0.142 53.145 53.050 -0.078 0.000 0.904 128 N CB 0.857 39.289 38.487 -0.091 0.000 1.206 128 N HN 0.360 nan 8.380 nan 0.000 0.510 129 E N 0.621 120.777 120.200 -0.073 0.000 2.284 129 E HA -0.216 4.068 4.350 -0.110 0.000 0.200 129 E C 0.465 177.056 176.600 -0.016 0.000 1.008 129 E CA 1.371 57.737 56.400 -0.058 0.000 0.829 129 E CB -0.006 29.661 29.700 -0.056 0.000 0.744 129 E HN 0.198 nan 8.360 nan 0.000 0.491 130 D N 1.013 121.411 120.400 -0.005 0.000 2.264 130 D HA -0.090 4.484 4.640 -0.110 0.000 0.208 130 D C 1.102 177.430 176.300 0.047 0.000 0.966 130 D CA 0.950 54.961 54.000 0.019 0.000 0.864 130 D CB 0.032 40.839 40.800 0.013 0.000 0.933 130 D HN 0.342 nan 8.370 nan 0.000 0.499 131 K N 0.146 120.587 120.400 0.068 0.000 2.437 131 K HA 0.143 4.397 4.320 -0.110 0.000 0.198 131 K C -0.329 176.406 176.600 0.225 0.000 1.024 131 K CA -0.073 56.303 56.287 0.147 0.000 1.148 131 K CB 0.492 33.121 32.500 0.216 0.000 0.860 131 K HN -0.042 nan 8.250 nan 0.000 0.515 132 L N 1.362 122.671 121.223 0.143 0.000 2.362 132 L HA 0.240 4.515 4.340 -0.110 0.000 0.271 132 L C 0.039 176.975 176.870 0.110 0.000 1.002 132 L CA -1.069 53.869 54.840 0.163 0.000 0.818 132 L CB 1.269 43.380 42.059 0.088 0.000 1.298 132 L HN 0.084 nan 8.230 nan 0.000 0.420 133 N N -0.501 118.266 118.700 0.113 0.000 2.322 133 N HA 0.011 4.685 4.740 -0.110 0.000 0.270 133 N C 0.951 176.546 175.510 0.143 0.000 1.286 133 N CA -0.057 53.063 53.050 0.116 0.000 0.948 133 N CB 0.077 38.628 38.487 0.106 0.000 1.164 133 N HN 0.682 nan 8.380 nan 0.000 0.551 134 H N -1.739 117.376 119.070 0.075 0.000 2.353 134 H HA -0.147 4.343 4.556 -0.110 0.000 0.300 134 H C 1.940 177.343 175.328 0.124 0.000 1.090 134 H CA 2.286 58.379 56.048 0.074 0.000 1.327 134 H CB -0.387 29.408 29.762 0.053 0.000 1.383 134 H HN 0.798 nan 8.280 nan 0.000 0.508 135 H N -0.389 118.689 119.070 0.013 0.000 2.321 135 H HA -0.138 4.352 4.556 -0.110 0.000 0.300 135 H C 2.200 177.509 175.328 -0.032 0.000 1.087 135 H CA 1.551 57.581 56.048 -0.030 0.000 1.319 135 H CB 0.207 29.986 29.762 0.029 0.000 1.379 135 H HN 0.485 nan 8.280 nan 0.000 0.501 136 Q N -0.038 119.858 119.800 0.160 0.000 2.170 136 Q HA -0.129 4.145 4.340 -0.110 0.000 0.203 136 Q C 2.400 178.421 176.000 0.034 0.000 0.976 136 Q CA 1.245 57.100 55.803 0.086 0.000 0.858 136 Q CB 0.091 28.878 28.738 0.083 0.000 0.907 136 Q HN 0.498 nan 8.270 nan 0.000 0.433 137 R N 0.081 120.571 120.500 -0.017 0.000 2.092 137 R HA -0.058 4.216 4.340 -0.110 0.000 0.231 137 R C 2.149 178.361 176.300 -0.146 0.000 1.119 137 R CA 1.084 57.131 56.100 -0.088 0.000 0.970 137 R CB -0.219 30.023 30.300 -0.096 0.000 0.864 137 R HN 0.276 nan 8.270 nan 0.000 0.440 138 I N 0.091 120.575 120.570 -0.143 0.000 2.252 138 I HA -0.135 3.969 4.170 -0.110 0.000 0.245 138 I C 2.514 178.617 176.117 -0.023 0.000 1.102 138 I CA 1.352 62.575 61.300 -0.129 0.000 1.385 138 I CB -0.551 37.415 38.000 -0.056 0.000 1.064 138 I HN 0.284 nan 8.210 nan 0.000 0.414 139 G N 0.961 109.855 108.800 0.156 0.000 2.448 139 G HA2 -0.236 3.659 3.960 -0.110 0.000 0.219 139 G HA3 -0.236 3.659 3.960 -0.110 0.000 0.219 139 G C 1.629 176.574 174.900 0.074 0.000 1.127 139 G CA 0.545 45.790 45.100 0.242 0.000 0.766 139 G HN 0.264 nan 8.290 nan 0.000 0.552 140 L N 0.445 121.655 121.223 -0.022 0.000 2.068 140 L HA 0.255 4.529 4.340 -0.110 0.000 0.204 140 L C 2.550 179.326 176.870 -0.156 0.000 1.076 140 L CA 2.148 56.949 54.840 -0.066 0.000 0.753 140 L CB -0.611 41.375 42.059 -0.122 0.000 0.910 140 L HN 0.171 nan 8.230 nan 0.000 0.439 141 K N -1.043 119.165 120.400 -0.321 0.000 2.044 141 K HA -0.219 4.036 4.320 -0.110 0.000 0.210 141 K C 0.723 176.939 176.600 -0.639 0.000 1.049 141 K CA 1.946 57.904 56.287 -0.548 0.000 0.927 141 K CB -0.230 31.772 32.500 -0.829 0.000 0.713 141 K HN 0.415 nan 8.250 nan 0.000 0.443 142 Y N -0.210 119.815 120.300 -0.458 0.000 2.746 142 Y HA 0.109 4.594 4.550 -0.108 0.000 0.312 142 Y C 0.916 176.421 175.900 -0.659 0.000 1.117 142 Y CA -0.969 56.689 58.100 -0.736 0.000 1.324 142 Y CB -0.554 37.027 38.460 -1.465 0.000 1.173 142 Y HN 0.070 nan 8.280 nan 0.000 0.529 143 F N 1.132 120.908 119.950 -0.290 0.000 2.027 143 F HA -0.230 4.232 4.527 -0.108 0.000 0.297 143 F C 2.275 178.056 175.800 -0.032 0.000 1.129 143 F CA 2.340 60.266 58.000 -0.123 0.000 1.195 143 F CB -0.593 38.362 39.000 -0.075 0.000 0.960 143 F HN 0.211 nan 8.300 nan 0.000 0.485 144 G N -0.612 108.203 108.800 0.025 0.000 2.421 144 G HA2 -0.270 3.625 3.960 -0.110 0.000 0.216 144 G HA3 -0.270 3.625 3.960 -0.110 0.000 0.216 144 G C 1.348 176.227 174.900 -0.036 0.000 1.171 144 G CA 1.015 46.104 45.100 -0.018 0.000 0.775 144 G HN 0.372 nan 8.290 nan 0.000 0.543 145 D N 0.393 120.789 120.400 -0.007 0.000 2.149 145 D HA -0.087 4.487 4.640 -0.110 0.000 0.198 145 D C 2.072 178.481 176.300 0.183 0.000 0.990 145 D CA 0.571 54.610 54.000 0.066 0.000 0.839 145 D CB -0.311 40.529 40.800 0.066 0.000 0.948 145 D HN 0.258 nan 8.370 nan 0.000 0.460 146 F N 1.112 121.044 119.950 -0.030 0.000 2.451 146 F HA 0.026 4.488 4.527 -0.107 0.000 0.299 146 F C 2.056 177.787 175.800 -0.115 0.000 1.101 146 F CA 0.426 58.386 58.000 -0.067 0.000 1.436 146 F CB -0.508 38.459 39.000 -0.055 0.000 1.074 146 F HN 0.072 nan 8.300 nan 0.000 0.553 147 E N -0.224 119.979 120.200 0.005 0.000 2.474 147 E HA -0.006 4.278 4.350 -0.110 0.000 0.194 147 E C 0.480 177.082 176.600 0.004 0.000 1.041 147 E CA 0.057 56.427 56.400 -0.051 0.000 0.874 147 E CB 0.271 29.872 29.700 -0.165 0.000 0.914 147 E HN 0.266 nan 8.360 nan 0.000 0.498 148 K N 1.470 121.892 120.400 0.036 0.000 2.185 148 K HA 0.219 4.473 4.320 -0.110 0.000 0.271 148 K C 0.170 176.798 176.600 0.046 0.000 1.013 148 K CA -0.525 55.790 56.287 0.046 0.000 0.943 148 K CB 0.944 33.482 32.500 0.062 0.000 0.998 148 K HN -0.184 nan 8.250 nan 0.000 0.468 149 R N 1.974 122.499 120.500 0.042 0.000 2.490 149 R HA 0.289 4.563 4.340 -0.110 0.000 0.278 149 R C 0.182 176.507 176.300 0.042 0.000 1.069 149 R CA -0.297 55.825 56.100 0.038 0.000 1.080 149 R CB 0.299 30.621 30.300 0.037 0.000 1.030 149 R HN 0.557 nan 8.270 nan 0.000 0.491 150 I N 4.001 124.593 120.570 0.036 0.000 2.321 150 I HA 0.228 4.333 4.170 -0.110 0.000 0.291 150 I C -2.031 174.112 176.117 0.043 0.000 0.998 150 I CA -2.354 58.965 61.300 0.032 0.000 1.227 150 I CB 1.496 39.505 38.000 0.015 0.000 1.368 150 I HN 0.111 nan 8.210 nan 0.000 0.466 151 P HA 0.090 nan 4.420 nan 0.000 0.267 151 P C 0.624 177.958 177.300 0.056 0.000 1.205 151 P CA -0.241 62.887 63.100 0.047 0.000 0.765 151 P CB 0.659 32.388 31.700 0.049 0.000 0.828 152 R N 3.590 124.133 120.500 0.071 0.000 2.119 152 R HA -0.267 4.007 4.340 -0.110 0.000 0.246 152 R C 1.784 178.148 176.300 0.107 0.000 1.146 152 R CA 1.590 57.758 56.100 0.112 0.000 0.962 152 R CB -0.301 30.032 30.300 0.055 0.000 0.863 152 R HN 0.462 nan 8.270 nan 0.000 0.442 153 E N 0.685 120.921 120.200 0.059 0.000 2.118 153 E HA -0.219 4.065 4.350 -0.110 0.000 0.195 153 E C 1.634 178.245 176.600 0.019 0.000 0.992 153 E CA 1.601 58.027 56.400 0.043 0.000 0.804 153 E CB 0.024 29.745 29.700 0.036 0.000 0.741 153 E HN 0.530 nan 8.360 nan 0.000 0.458 154 E N -0.432 119.762 120.200 -0.010 0.000 2.107 154 E HA -0.141 4.143 4.350 -0.110 0.000 0.191 154 E C 2.187 178.755 176.600 -0.054 0.000 0.982 154 E CA 0.645 56.987 56.400 -0.096 0.000 0.809 154 E CB -0.093 29.523 29.700 -0.140 0.000 0.756 154 E HN 0.249 nan 8.360 nan 0.000 0.459 155 M N 0.470 120.083 119.600 0.021 0.000 2.065 155 M HA -0.158 4.256 4.480 -0.110 0.000 0.259 155 M C 2.414 178.710 176.300 -0.007 0.000 1.069 155 M CA 1.213 56.517 55.300 0.007 0.000 1.110 155 M CB -0.988 31.712 32.600 0.167 0.000 1.328 155 M HN 0.115 nan 8.290 nan 0.000 0.405 156 L N 0.244 121.556 121.223 0.149 0.000 2.013 156 L HA -0.231 4.043 4.340 -0.110 0.000 0.212 156 L C 2.619 179.493 176.870 0.007 0.000 1.073 156 L CA 1.880 56.800 54.840 0.134 0.000 0.753 156 L CB -1.300 40.840 42.059 0.136 0.000 0.890 156 L HN 0.422 nan 8.230 nan 0.000 0.432 157 Q N -1.160 118.628 119.800 -0.021 0.000 2.135 157 Q HA -0.243 4.031 4.340 -0.110 0.000 0.204 157 Q C 2.245 178.183 176.000 -0.104 0.000 0.981 157 Q CA 1.823 57.589 55.803 -0.061 0.000 0.856 157 Q CB -0.057 28.632 28.738 -0.081 0.000 0.902 157 Q HN 0.471 nan 8.270 nan 0.000 0.425 158 M N -0.415 119.130 119.600 -0.091 0.000 2.200 158 M HA -0.180 4.234 4.480 -0.110 0.000 0.265 158 M C 2.276 178.438 176.300 -0.229 0.000 1.066 158 M CA 1.390 56.631 55.300 -0.098 0.000 1.127 158 M CB -0.196 32.462 32.600 0.097 0.000 1.379 158 M HN 0.249 nan 8.290 nan 0.000 0.420 159 Q N 0.984 120.671 119.800 -0.189 0.000 2.002 159 Q HA -0.244 4.030 4.340 -0.110 0.000 0.204 159 Q C 1.334 177.232 176.000 -0.170 0.000 0.988 159 Q CA 2.032 57.718 55.803 -0.195 0.000 0.843 159 Q CB -0.058 28.585 28.738 -0.157 0.000 0.908 159 Q HN 0.412 nan 8.270 nan 0.000 0.420 160 D N 0.400 120.721 120.400 -0.131 0.000 2.190 160 D HA -0.181 4.394 4.640 -0.110 0.000 0.200 160 D C 1.906 178.095 176.300 -0.186 0.000 0.992 160 D CA 1.239 55.168 54.000 -0.119 0.000 0.854 160 D CB -0.217 40.534 40.800 -0.082 0.000 0.936 160 D HN 0.418 nan 8.370 nan 0.000 0.462 161 I N 0.242 120.635 120.570 -0.295 0.000 2.163 161 I HA -0.207 3.897 4.170 -0.110 0.000 0.240 161 I C 2.421 178.283 176.117 -0.425 0.000 1.081 161 I CA 0.575 61.620 61.300 -0.427 0.000 1.353 161 I CB -0.326 37.219 38.000 -0.759 0.000 1.054 161 I HN -0.097 nan 8.210 nan 0.000 0.407 162 V N 1.513 121.164 119.914 -0.438 0.000 2.237 162 V HA -0.289 3.766 4.120 -0.110 0.000 0.245 162 V C 2.487 178.457 176.094 -0.207 0.000 1.046 162 V CA 1.819 63.936 62.300 -0.305 0.000 1.007 162 V CB -0.697 30.997 31.823 -0.214 0.000 0.638 162 V HN 0.337 nan 8.190 nan 0.000 0.445 163 L N 0.346 121.474 121.223 -0.157 0.000 1.997 163 L HA -0.291 3.983 4.340 -0.110 0.000 0.216 163 L C 2.506 179.319 176.870 -0.096 0.000 1.074 163 L CA 2.515 57.296 54.840 -0.097 0.000 0.763 163 L CB -1.047 40.976 42.059 -0.059 0.000 0.890 163 L HN 0.496 nan 8.230 nan 0.000 0.434 164 N N -0.089 118.545 118.700 -0.111 0.000 2.036 164 N HA -0.237 4.437 4.740 -0.110 0.000 0.195 164 N C 1.786 177.233 175.510 -0.104 0.000 1.037 164 N CA 1.722 54.715 53.050 -0.096 0.000 0.855 164 N CB 0.009 38.431 38.487 -0.108 0.000 1.033 164 N HN 0.227 nan 8.380 nan 0.000 0.423 165 E N -0.068 120.043 120.200 -0.148 0.000 2.110 165 E HA -0.095 4.189 4.350 -0.110 0.000 0.193 165 E C 2.227 178.735 176.600 -0.153 0.000 0.988 165 E CA 0.693 57.003 56.400 -0.150 0.000 0.804 165 E CB -0.578 29.009 29.700 -0.188 0.000 0.745 165 E HN 0.292 nan 8.360 nan 0.000 0.458 166 V N 1.954 121.762 119.914 -0.177 0.000 2.287 166 V HA -0.262 3.792 4.120 -0.110 0.000 0.248 166 V C 2.574 178.605 176.094 -0.106 0.000 1.053 166 V CA 2.034 64.194 62.300 -0.234 0.000 1.027 166 V CB -0.485 31.207 31.823 -0.219 0.000 0.646 166 V HN 0.247 nan 8.190 nan 0.000 0.447 167 K N 0.356 120.735 120.400 -0.034 0.000 2.097 167 K HA -0.210 4.044 4.320 -0.110 0.000 0.206 167 K C 2.142 178.757 176.600 0.026 0.000 1.049 167 K CA 1.524 57.829 56.287 0.030 0.000 0.933 167 K CB -0.148 32.359 32.500 0.012 0.000 0.717 167 K HN 0.403 nan 8.250 nan 0.000 0.442 168 K N 0.236 120.625 120.400 -0.018 0.000 2.360 168 K HA -0.099 4.155 4.320 -0.110 0.000 0.201 168 K C 1.756 178.357 176.600 0.001 0.000 1.046 168 K CA 1.170 57.446 56.287 -0.018 0.000 0.940 168 K CB 0.158 32.630 32.500 -0.047 0.000 0.748 168 K HN 0.066 nan 8.250 nan 0.000 0.465 169 V N -0.219 119.702 119.914 0.012 0.000 2.795 169 V HA 0.020 4.074 4.120 -0.110 0.000 0.243 169 V C 0.364 176.554 176.094 0.160 0.000 1.069 169 V CA 0.486 62.818 62.300 0.053 0.000 1.089 169 V CB 0.106 31.924 31.823 -0.008 0.000 0.756 169 V HN 0.241 nan 8.190 nan 0.000 0.471 170 D N -1.296 119.255 120.400 0.253 0.000 2.614 170 D HA 0.150 4.724 4.640 -0.110 0.000 0.203 170 D C 0.420 176.878 176.300 0.264 0.000 1.312 170 D CA 0.035 54.205 54.000 0.283 0.000 0.889 170 D CB 1.949 42.964 40.800 0.358 0.000 1.615 170 D HN -0.042 nan 8.370 nan 0.000 0.567 171 S N 2.072 117.853 115.700 0.135 0.000 2.469 171 S HA -0.114 4.290 4.470 -0.110 0.000 0.238 171 S C 1.335 175.969 174.600 0.057 0.000 0.998 171 S CA 0.804 59.056 58.200 0.086 0.000 0.957 171 S CB 0.155 63.383 63.200 0.047 0.000 0.764 171 S HN 0.534 nan 8.310 nan 0.000 0.514 172 E N -0.295 119.912 120.200 0.011 0.000 2.481 172 E HA 0.039 4.323 4.350 -0.110 0.000 0.195 172 E C -0.635 175.825 176.600 -0.233 0.000 1.047 172 E CA -0.068 56.231 56.400 -0.168 0.000 0.867 172 E CB 0.075 29.562 29.700 -0.355 0.000 0.858 172 E HN 0.494 nan 8.360 nan 0.000 0.513 173 Y N 1.087 121.366 120.300 -0.034 0.000 2.569 173 Y HA 0.047 4.530 4.550 -0.112 0.000 0.332 173 Y C 0.523 176.401 175.900 -0.036 0.000 1.120 173 Y CA 0.243 58.356 58.100 0.022 0.000 1.416 173 Y CB 0.247 38.755 38.460 0.079 0.000 1.210 173 Y HN -0.093 nan 8.280 nan 0.000 0.528 174 I N 4.043 124.669 120.570 0.094 0.000 2.359 174 I HA 0.563 4.667 4.170 -0.110 0.000 0.294 174 I C -0.214 175.950 176.117 0.078 0.000 0.987 174 I CA -0.658 60.679 61.300 0.062 0.000 1.225 174 I CB 1.113 39.119 38.000 0.010 0.000 1.366 174 I HN 0.610 nan 8.210 nan 0.000 0.466 175 A N 4.515 127.413 122.820 0.130 0.000 2.381 175 A HA 0.799 5.053 4.320 -0.110 0.000 0.299 175 A C -0.582 177.095 177.584 0.155 0.000 1.049 175 A CA -0.435 51.675 52.037 0.122 0.000 0.715 175 A CB 1.434 20.451 19.000 0.029 0.000 1.222 175 A HN 0.625 nan 8.150 nan 0.000 0.428 176 T N 1.279 115.949 114.554 0.194 0.000 2.876 176 T HA 0.558 4.842 4.350 -0.110 0.000 0.289 176 T C -0.650 174.099 174.700 0.082 0.000 1.014 176 T CA -0.484 61.701 62.100 0.142 0.000 0.986 176 T CB 1.675 70.620 68.868 0.128 0.000 1.021 176 T HN 0.481 nan 8.240 nan 0.000 0.458 177 V N 2.351 122.300 119.914 0.058 0.000 2.394 177 V HA 0.414 4.468 4.120 -0.110 0.000 0.282 177 V C 0.180 176.346 176.094 0.119 0.000 1.031 177 V CA -0.440 61.848 62.300 -0.020 0.000 0.881 177 V CB 0.689 32.337 31.823 -0.291 0.000 0.982 177 V HN 1.123 nan 8.190 nan 0.000 0.451 178 C N 2.865 122.225 119.300 0.101 0.000 3.156 178 C HA 1.021 5.415 4.460 -0.110 0.000 0.376 178 C C 1.094 176.189 174.990 0.175 0.000 2.688 178 C CA 0.109 59.226 59.018 0.165 0.000 1.735 178 C CB 0.619 28.452 27.740 0.156 0.000 2.823 178 C HN 1.322 nan 8.230 nan 0.000 0.483 179 G N 0.772 109.661 108.800 0.149 0.000 2.632 179 G HA2 -0.184 3.710 3.960 -0.110 0.000 0.224 179 G HA3 -0.184 3.710 3.960 -0.110 0.000 0.224 179 G C 0.760 175.727 174.900 0.112 0.000 1.341 179 G CA 0.697 45.870 45.100 0.121 0.000 0.880 179 G HN 1.697 nan 8.290 nan 0.000 0.566 180 S N -0.769 114.986 115.700 0.092 0.000 2.469 180 S HA -0.028 4.376 4.470 -0.110 0.000 0.238 180 S C 2.041 176.688 174.600 0.078 0.000 0.998 180 S CA 2.093 60.328 58.200 0.060 0.000 0.957 180 S CB -0.274 62.955 63.200 0.049 0.000 0.764 180 S HN 1.554 nan 8.310 nan 0.000 0.514 181 F N 2.749 122.697 119.950 -0.003 0.000 2.074 181 F HA 0.145 4.606 4.527 -0.110 0.000 0.293 181 F C 2.570 178.367 175.800 -0.004 0.000 1.116 181 F CA 1.348 59.346 58.000 -0.003 0.000 1.212 181 F CB -0.427 38.574 39.000 0.001 0.000 0.998 181 F HN 0.089 nan 8.300 nan 0.000 0.471 182 R N 0.488 121.106 120.500 0.196 0.000 2.293 182 R HA -0.050 4.225 4.340 -0.110 0.000 0.219 182 R C 1.655 177.903 176.300 -0.087 0.000 1.091 182 R CA 0.846 56.975 56.100 0.047 0.000 1.004 182 R CB -0.160 30.256 30.300 0.193 0.000 0.865 182 R HN 0.319 nan 8.270 nan 0.000 0.469 183 R N -1.080 119.370 120.500 -0.083 0.000 2.334 183 R HA 0.115 4.389 4.340 -0.110 0.000 0.220 183 R C 0.963 177.180 176.300 -0.140 0.000 0.917 183 R CA 0.576 56.612 56.100 -0.106 0.000 1.073 183 R CB 0.775 31.025 30.300 -0.083 0.000 1.056 183 R HN 0.453 nan 8.270 nan 0.000 0.506 184 G N 1.071 109.740 108.800 -0.218 0.000 2.284 184 G HA2 -0.378 3.516 3.960 -0.110 0.000 0.247 184 G HA3 -0.378 3.516 3.960 -0.110 0.000 0.247 184 G C 0.499 175.299 174.900 -0.166 0.000 1.012 184 G CA 0.026 44.990 45.100 -0.227 0.000 0.618 184 G HN 0.576 nan 8.290 nan 0.000 0.521 185 A N 0.474 123.232 122.820 -0.104 0.000 2.642 185 A HA 0.321 4.575 4.320 -0.110 0.000 0.228 185 A C 1.497 179.060 177.584 -0.035 0.000 1.045 185 A CA 1.610 53.616 52.037 -0.051 0.000 0.760 185 A CB 0.233 19.223 19.000 -0.016 0.000 0.958 185 A HN 0.426 nan 8.150 nan 0.000 0.505 186 E N 0.391 120.582 120.200 -0.016 0.000 2.106 186 E HA -0.063 4.222 4.350 -0.110 0.000 0.192 186 E C 0.917 177.532 176.600 0.025 0.000 0.984 186 E CA 1.494 57.894 56.400 -0.000 0.000 0.806 186 E CB -0.231 29.470 29.700 0.002 0.000 0.750 186 E HN 0.809 nan 8.360 nan 0.000 0.458 187 S N -0.908 114.810 115.700 0.031 0.000 2.568 187 S HA 0.687 5.091 4.470 -0.110 0.000 0.293 187 S C -0.309 174.325 174.600 0.057 0.000 1.089 187 S CA -0.849 57.378 58.200 0.046 0.000 0.945 187 S CB 2.643 65.865 63.200 0.036 0.000 1.077 187 S HN -0.122 nan 8.310 nan 0.000 0.485 188 S N 0.024 115.762 115.700 0.064 0.000 2.540 188 S HA 0.649 5.053 4.470 -0.110 0.000 0.275 188 S C 1.043 175.665 174.600 0.037 0.000 1.123 188 S CA -0.520 57.720 58.200 0.066 0.000 0.907 188 S CB 1.614 64.879 63.200 0.108 0.000 1.081 188 S HN 1.013 nan 8.310 nan 0.000 0.476 189 G N 1.399 110.214 108.800 0.026 0.000 2.394 189 G HA2 0.064 3.959 3.960 -0.110 0.000 0.215 189 G HA3 0.064 3.959 3.960 -0.110 0.000 0.215 189 G C 0.203 175.088 174.900 -0.024 0.000 1.165 189 G CA 0.911 46.014 45.100 0.004 0.000 0.784 189 G HN 0.814 nan 8.290 nan 0.000 0.535 190 D N -2.181 118.202 120.400 -0.028 0.000 2.759 190 D HA 0.346 4.921 4.640 -0.110 0.000 0.321 190 D C -0.956 175.313 176.300 -0.051 0.000 1.267 190 D CA -0.884 53.078 54.000 -0.065 0.000 0.933 190 D CB 1.082 41.823 40.800 -0.098 0.000 1.431 190 D HN 0.069 nan 8.370 nan 0.000 0.504 191 M N 1.197 120.753 119.600 -0.074 0.000 2.125 191 M HA 0.280 4.694 4.480 -0.110 0.000 0.321 191 M C -1.766 174.491 176.300 -0.071 0.000 0.983 191 M CA -0.515 54.734 55.300 -0.086 0.000 0.934 191 M CB 1.449 33.990 32.600 -0.097 0.000 1.542 191 M HN 0.278 nan 8.290 nan 0.000 0.424 192 D N 4.395 124.755 120.400 -0.066 0.000 2.303 192 D HA 0.466 5.040 4.640 -0.110 0.000 0.236 192 D C -1.566 174.695 176.300 -0.065 0.000 1.068 192 D CA -0.155 53.804 54.000 -0.068 0.000 0.830 192 D CB 1.800 42.566 40.800 -0.056 0.000 1.109 192 D HN 0.435 nan 8.370 nan 0.000 0.496 193 V N 4.719 124.599 119.914 -0.057 0.000 2.444 193 V HA 0.337 4.391 4.120 -0.110 0.000 0.294 193 V C -0.161 175.933 176.094 -0.001 0.000 1.022 193 V CA -0.811 61.472 62.300 -0.028 0.000 0.850 193 V CB 1.571 33.374 31.823 -0.033 0.000 0.992 193 V HN 0.421 nan 8.190 nan 0.000 0.426 194 L N 5.746 127.011 121.223 0.071 0.000 2.265 194 L HA 0.525 4.800 4.340 -0.110 0.000 0.288 194 L C -0.400 176.613 176.870 0.239 0.000 1.058 194 L CA 0.134 55.087 54.840 0.188 0.000 0.809 194 L CB 1.291 43.531 42.059 0.302 0.000 1.179 194 L HN 0.537 nan 8.230 nan 0.000 0.429 195 L N 3.512 124.810 121.223 0.124 0.000 2.329 195 L HA 0.834 5.108 4.340 -0.110 0.000 0.279 195 L C -0.305 176.517 176.870 -0.079 0.000 1.014 195 L CA 0.415 55.272 54.840 0.027 0.000 0.814 195 L CB 1.997 44.066 42.059 0.016 0.000 1.257 195 L HN 0.639 nan 8.230 nan 0.000 0.424 196 T N 3.030 117.469 114.554 -0.192 0.000 2.843 196 T HA 0.503 4.787 4.350 -0.110 0.000 0.302 196 T C -1.806 172.885 174.700 -0.014 0.000 1.232 196 T CA -0.558 61.406 62.100 -0.227 0.000 1.009 196 T CB 1.402 69.765 68.868 -0.842 0.000 1.254 196 T HN 0.634 nan 8.240 nan 0.000 0.504 197 H N 0.485 119.500 119.070 -0.091 0.000 3.038 197 H HA 0.273 4.764 4.556 -0.109 0.000 0.362 197 H C -2.605 172.677 175.328 -0.075 0.000 1.167 197 H CA -1.630 54.309 56.048 -0.182 0.000 1.197 197 H CB 2.633 32.144 29.762 -0.418 0.000 1.840 197 H HN 0.231 nan 8.280 nan 0.000 0.540 198 P HA -0.163 nan 4.420 nan 0.000 0.218 198 P C 1.015 178.368 177.300 0.088 0.000 1.146 198 P CA 1.838 64.874 63.100 -0.108 0.000 0.820 198 P CB 0.189 31.757 31.700 -0.219 0.000 0.778 199 S N -2.530 113.364 115.700 0.323 0.000 2.754 199 S HA 0.106 4.511 4.470 -0.110 0.000 0.223 199 S C 0.065 174.807 174.600 0.237 0.000 0.951 199 S CA -0.357 57.976 58.200 0.222 0.000 0.954 199 S CB -1.012 62.275 63.200 0.145 0.000 0.780 199 S HN 0.009 nan 8.310 nan 0.000 0.509 200 F N 2.549 122.525 119.950 0.043 0.000 2.612 200 F HA 0.570 5.030 4.527 -0.112 0.000 0.332 200 F C -0.343 175.469 175.800 0.019 0.000 1.167 200 F CA -0.471 57.540 58.000 0.018 0.000 0.970 200 F CB 1.418 40.425 39.000 0.012 0.000 1.234 200 F HN 0.204 nan 8.300 nan 0.000 0.453 201 T N 0.146 114.453 114.554 -0.411 0.000 2.804 201 T HA 0.346 4.630 4.350 -0.110 0.000 0.290 201 T C 0.679 175.084 174.700 -0.491 0.000 1.099 201 T CA -0.094 61.762 62.100 -0.407 0.000 1.011 201 T CB 1.204 69.982 68.868 -0.151 0.000 1.291 201 T HN 0.493 nan 8.240 nan 0.000 0.523 202 S N -1.420 114.096 115.700 -0.306 0.000 2.595 202 S HA 0.130 4.534 4.470 -0.110 0.000 0.235 202 S C 1.569 176.091 174.600 -0.131 0.000 0.974 202 S CA 0.974 59.043 58.200 -0.218 0.000 0.942 202 S CB -0.969 62.156 63.200 -0.125 0.000 0.766 202 S HN 1.021 nan 8.310 nan 0.000 0.536 203 E N 2.001 122.134 120.200 -0.112 0.000 2.152 203 E HA 0.223 4.507 4.350 -0.110 0.000 0.195 203 E C 1.324 177.906 176.600 -0.030 0.000 0.934 203 E CA 0.595 56.963 56.400 -0.054 0.000 0.869 203 E CB -0.993 28.685 29.700 -0.036 0.000 0.842 203 E HN 0.749 nan 8.360 nan 0.000 0.472 209 K N 0.675 121.036 120.400 -0.064 0.000 2.551 209 K HA 0.269 4.523 4.320 -0.110 0.000 0.192 209 K C 1.683 178.281 176.600 -0.003 0.000 1.027 209 K CA 1.097 57.353 56.287 -0.050 0.000 1.059 209 K CB -0.473 31.975 32.500 -0.085 0.000 0.831 209 K HN 0.136 nan 8.250 nan 0.000 0.508 210 L N -0.581 120.622 121.223 -0.034 0.000 2.084 210 L HA 0.176 4.451 4.340 -0.110 0.000 0.202 210 L C 2.230 179.128 176.870 0.046 0.000 1.074 210 L CA 1.159 55.992 54.840 -0.010 0.000 0.757 210 L CB -0.117 41.856 42.059 -0.143 0.000 0.918 210 L HN 0.395 nan 8.230 nan 0.000 0.444 211 L N -1.490 119.719 121.223 -0.023 0.000 2.095 211 L HA -0.128 4.146 4.340 -0.110 0.000 0.204 211 L C 2.595 179.430 176.870 -0.058 0.000 1.080 211 L CA 1.635 56.444 54.840 -0.052 0.000 0.759 211 L CB -1.049 40.979 42.059 -0.051 0.000 0.914 211 L HN 0.424 nan 8.230 nan 0.000 0.439 212 H N -0.416 118.601 119.070 -0.087 0.000 2.289 212 H HA -0.188 4.303 4.556 -0.110 0.000 0.296 212 H C 1.834 177.101 175.328 -0.102 0.000 1.091 212 H CA 1.980 57.978 56.048 -0.083 0.000 1.274 212 H CB 0.061 29.792 29.762 -0.051 0.000 1.364 212 H HN 0.364 nan 8.280 nan 0.000 0.490 213 Q N 0.602 120.502 119.800 0.166 0.000 2.439 213 Q HA -0.046 4.228 4.340 -0.110 0.000 0.211 213 Q C 2.415 178.355 176.000 -0.099 0.000 0.978 213 Q CA 0.517 56.366 55.803 0.077 0.000 0.897 213 Q CB -0.009 28.774 28.738 0.074 0.000 0.956 213 Q HN 0.398 nan 8.270 nan 0.000 0.483 214 V N -1.210 118.590 119.914 -0.191 0.000 2.341 214 V HA -0.137 3.918 4.120 -0.110 0.000 0.240 214 V C 2.313 178.225 176.094 -0.303 0.000 1.035 214 V CA 0.973 63.098 62.300 -0.293 0.000 1.033 214 V CB -0.670 30.932 31.823 -0.369 0.000 0.678 214 V HN 0.021 nan 8.190 nan 0.000 0.464 215 V N 0.501 120.182 119.914 -0.388 0.000 2.324 215 V HA -0.317 3.737 4.120 -0.110 0.000 0.250 215 V C 2.596 178.471 176.094 -0.365 0.000 1.060 215 V CA 2.491 64.483 62.300 -0.513 0.000 1.042 215 V CB -0.663 30.754 31.823 -0.677 0.000 0.650 215 V HN 0.649 nan 8.190 nan 0.000 0.450 216 E N 0.409 120.395 120.200 -0.356 0.000 2.038 216 E HA -0.293 3.991 4.350 -0.110 0.000 0.195 216 E C 2.181 178.695 176.600 -0.144 0.000 1.000 216 E CA 2.053 58.306 56.400 -0.244 0.000 0.803 216 E CB -0.394 29.205 29.700 -0.167 0.000 0.750 216 E HN 0.607 nan 8.360 nan 0.000 0.448 217 Q N 0.124 119.839 119.800 -0.141 0.000 2.079 217 Q HA -0.034 4.240 4.340 -0.110 0.000 0.200 217 Q C 2.094 178.021 176.000 -0.120 0.000 0.974 217 Q CA 1.639 57.370 55.803 -0.119 0.000 0.840 217 Q CB -0.371 28.292 28.738 -0.125 0.000 0.898 217 Q HN 0.472 nan 8.270 nan 0.000 0.430 218 L N 0.121 121.265 121.223 -0.132 0.000 2.362 218 L HA -0.136 4.138 4.340 -0.110 0.000 0.219 218 L C 2.321 179.184 176.870 -0.012 0.000 1.134 218 L CA 0.942 55.743 54.840 -0.066 0.000 0.807 218 L CB -0.239 41.786 42.059 -0.056 0.000 0.927 218 L HN 0.347 nan 8.230 nan 0.000 0.447 219 Q N -0.441 119.324 119.800 -0.058 0.000 2.212 219 Q HA -0.155 4.119 4.340 -0.110 0.000 0.199 219 Q C 2.103 178.091 176.000 -0.020 0.000 0.950 219 Q CA 0.742 56.539 55.803 -0.009 0.000 0.863 219 Q CB 0.144 28.865 28.738 -0.028 0.000 0.944 219 Q HN 0.346 nan 8.270 nan 0.000 0.465 220 K N 0.869 121.211 120.400 -0.096 0.000 2.103 220 K HA -0.083 4.171 4.320 -0.110 0.000 0.204 220 K C 1.640 177.992 176.600 -0.413 0.000 1.052 220 K CA 1.219 57.395 56.287 -0.185 0.000 0.945 220 K CB 0.265 32.690 32.500 -0.125 0.000 0.722 220 K HN 0.175 nan 8.250 nan 0.000 0.443 221 V N -2.068 117.682 119.914 -0.273 0.000 3.620 221 V HA 0.084 4.138 4.120 -0.110 0.000 0.286 221 V C -0.391 175.606 176.094 -0.161 0.000 1.288 221 V CA 0.366 62.507 62.300 -0.265 0.000 1.178 221 V CB -1.464 30.281 31.823 -0.131 0.000 0.986 221 V HN 0.451 nan 8.190 nan 0.000 0.431 222 H N -3.059 116.049 119.070 0.062 0.000 2.899 222 H HA -0.248 4.242 4.556 -0.110 0.000 0.282 222 H C 0.789 176.184 175.328 0.111 0.000 1.198 222 H CA 0.857 56.948 56.048 0.071 0.000 1.140 222 H CB -1.989 27.806 29.762 0.054 0.000 1.317 222 H HN 0.587 nan 8.280 nan 0.000 0.375 223 F N 0.783 120.746 119.950 0.022 0.000 2.092 223 F HA 0.225 4.685 4.527 -0.112 0.000 0.286 223 F C 1.292 177.084 175.800 -0.014 0.000 1.116 223 F CA 0.600 58.588 58.000 -0.021 0.000 1.185 223 F CB 0.198 39.159 39.000 -0.065 0.000 1.034 223 F HN 0.070 nan 8.300 nan 0.000 0.479 224 I N 1.641 122.210 120.570 -0.002 0.000 2.517 224 I HA 0.005 4.109 4.170 -0.110 0.000 0.285 224 I C 1.113 177.241 176.117 0.018 0.000 1.106 224 I CA 0.616 61.874 61.300 -0.070 0.000 1.402 224 I CB 1.010 39.004 38.000 -0.009 0.000 1.399 224 I HN 0.360 nan 8.210 nan 0.000 0.535 225 T N 0.519 115.088 114.554 0.025 0.000 2.990 225 T HA 0.239 4.523 4.350 -0.110 0.000 0.249 225 T C 0.325 175.129 174.700 0.173 0.000 1.039 225 T CA -0.116 62.053 62.100 0.115 0.000 1.036 225 T CB 0.387 69.350 68.868 0.159 0.000 0.994 225 T HN 0.476 nan 8.240 nan 0.000 0.489 226 D N 0.584 121.093 120.400 0.180 0.000 2.661 226 D HA 0.371 4.945 4.640 -0.110 0.000 0.228 226 D C -1.359 175.055 176.300 0.191 0.000 1.210 226 D CA -0.408 53.717 54.000 0.207 0.000 0.826 226 D CB 2.429 43.381 40.800 0.253 0.000 1.542 226 D HN -0.027 nan 8.370 nan 0.000 0.447 227 T N 1.303 115.971 114.554 0.190 0.000 2.786 227 T HA 0.310 4.594 4.350 -0.110 0.000 0.283 227 T C 1.430 176.139 174.700 0.016 0.000 0.992 227 T CA -0.438 61.709 62.100 0.078 0.000 0.954 227 T CB 1.355 70.330 68.868 0.179 0.000 0.934 227 T HN 0.192 nan 8.240 nan 0.000 0.440 228 L N 1.974 123.052 121.223 -0.243 0.000 2.168 228 L HA 0.237 4.511 4.340 -0.110 0.000 0.203 228 L C 1.042 177.801 176.870 -0.185 0.000 1.078 228 L CA 0.249 54.908 54.840 -0.303 0.000 0.780 228 L CB 0.092 41.761 42.059 -0.650 0.000 0.939 228 L HN 0.694 nan 8.230 nan 0.000 0.451 229 S N -0.776 114.753 115.700 -0.284 0.000 2.535 229 S HA 0.516 4.920 4.470 -0.110 0.000 0.272 229 S C -0.962 173.509 174.600 -0.215 0.000 1.149 229 S CA -0.899 57.202 58.200 -0.166 0.000 0.888 229 S CB 2.668 65.809 63.200 -0.099 0.000 1.110 229 S HN 0.138 nan 8.310 nan 0.000 0.463 230 K N 1.174 121.551 120.400 -0.038 0.000 2.525 230 K HA 0.707 4.962 4.320 -0.110 0.000 0.254 230 K C -0.375 176.277 176.600 0.086 0.000 0.934 230 K CA -0.412 55.931 56.287 0.092 0.000 0.802 230 K CB 1.625 34.272 32.500 0.245 0.000 1.295 230 K HN 1.076 nan 8.250 nan 0.000 0.433 231 G N 1.588 110.447 108.800 0.098 0.000 2.870 231 G HA2 0.187 4.082 3.960 -0.110 0.000 0.299 231 G HA3 0.187 4.082 3.960 -0.110 0.000 0.299 231 G C -0.511 174.427 174.900 0.064 0.000 1.324 231 G CA -0.513 44.629 45.100 0.069 0.000 0.808 231 G HN 0.642 nan 8.290 nan 0.000 0.535 232 E N -1.030 119.192 120.200 0.036 0.000 2.358 232 E HA 0.001 4.285 4.350 -0.110 0.000 0.195 232 E C 2.209 178.790 176.600 -0.033 0.000 1.010 232 E CA 1.528 57.928 56.400 -0.000 0.000 0.856 232 E CB 0.269 29.960 29.700 -0.015 0.000 0.795 232 E HN 0.506 nan 8.360 nan 0.000 0.504 233 T N -2.438 112.122 114.554 0.010 0.000 2.987 233 T HA 0.147 4.431 4.350 -0.110 0.000 0.248 233 T C 0.608 175.339 174.700 0.052 0.000 0.997 233 T CA -0.299 61.812 62.100 0.020 0.000 1.013 233 T CB 0.445 69.357 68.868 0.074 0.000 1.077 233 T HN -0.153 nan 8.240 nan 0.000 0.483 234 K N -0.055 120.386 120.400 0.068 0.000 2.422 234 K HA 0.605 4.859 4.320 -0.110 0.000 0.251 234 K C -2.210 174.461 176.600 0.118 0.000 0.933 234 K CA -1.176 55.158 56.287 0.080 0.000 0.798 234 K CB 2.099 34.633 32.500 0.058 0.000 1.238 234 K HN 0.185 nan 8.250 nan 0.000 0.428 235 F N 4.716 124.644 119.950 -0.037 0.000 2.556 235 F HA 0.553 5.013 4.527 -0.112 0.000 0.314 235 F C -1.534 174.231 175.800 -0.058 0.000 1.106 235 F CA -0.672 57.301 58.000 -0.045 0.000 0.911 235 F CB 1.644 40.610 39.000 -0.057 0.000 1.190 235 F HN 0.381 nan 8.300 nan 0.000 0.448 236 M N 6.202 125.209 119.600 -0.989 0.000 2.213 236 M HA 0.666 5.080 4.480 -0.110 0.000 0.286 236 M C -0.462 175.215 176.300 -1.039 0.000 1.008 236 M CA -0.545 54.336 55.300 -0.699 0.000 0.937 236 M CB 1.654 34.024 32.600 -0.383 0.000 1.600 236 M HN 0.811 nan 8.290 nan 0.000 0.450 237 G N 1.718 110.130 108.800 -0.647 0.000 2.871 237 G HA2 0.777 4.671 3.960 -0.110 0.000 0.282 237 G HA3 0.777 4.671 3.960 -0.110 0.000 0.282 237 G C -1.823 173.022 174.900 -0.093 0.000 1.212 237 G CA -0.503 44.397 45.100 -0.333 0.000 0.812 237 G HN 0.473 nan 8.290 nan 0.000 0.547 238 V N 0.116 120.047 119.914 0.028 0.000 2.638 238 V HA 0.575 4.629 4.120 -0.110 0.000 0.306 238 V C 0.119 176.149 176.094 -0.107 0.000 1.052 238 V CA -0.680 61.608 62.300 -0.021 0.000 0.885 238 V CB 0.860 32.724 31.823 0.069 0.000 0.999 238 V HN 1.301 nan 8.190 nan 0.000 0.424 239 C N 2.908 122.035 119.300 -0.289 0.000 2.822 239 C HA 0.986 5.380 4.460 -0.110 0.000 0.341 239 C C -0.712 173.892 174.990 -0.643 0.000 1.301 239 C CA -0.594 58.038 59.018 -0.643 0.000 1.706 239 C CB 1.737 28.777 27.740 -1.167 0.000 2.178 239 C HN 1.032 nan 8.230 nan 0.000 0.481 240 Q N 0.501 119.833 119.800 -0.780 0.000 2.403 240 Q HA 0.510 4.784 4.340 -0.110 0.000 0.267 240 Q C -1.923 173.962 176.000 -0.191 0.000 0.991 240 Q CA -0.521 54.995 55.803 -0.478 0.000 0.906 240 Q CB 1.690 30.053 28.738 -0.626 0.000 1.422 240 Q HN 0.900 nan 8.270 nan 0.000 0.400 241 L N 4.460 125.666 121.223 -0.029 0.000 2.436 241 L HA 0.436 4.710 4.340 -0.110 0.000 0.265 241 L C -1.803 175.177 176.870 0.183 0.000 1.168 241 L CA -1.587 53.323 54.840 0.117 0.000 0.815 241 L CB 0.427 42.413 42.059 -0.121 0.000 1.109 241 L HN 0.558 nan 8.230 nan 0.000 0.462 242 P HA 0.024 nan 4.420 nan 0.000 0.269 242 P C -0.863 176.555 177.300 0.197 0.000 1.215 242 P CA -0.310 62.888 63.100 0.164 0.000 0.780 242 P CB 0.663 32.441 31.700 0.130 0.000 0.898 243 S N 0.477 116.245 115.700 0.113 0.000 2.528 243 S HA 0.368 4.772 4.470 -0.110 0.000 0.277 243 S C 0.704 175.326 174.600 0.036 0.000 1.297 243 S CA -0.415 57.815 58.200 0.049 0.000 1.052 243 S CB -0.064 63.144 63.200 0.014 0.000 0.917 243 S HN 0.634 nan 8.310 nan 0.000 0.492 244 K N 2.926 123.320 120.400 -0.010 0.000 2.285 244 K HA 0.282 4.536 4.320 -0.110 0.000 0.286 244 K C -0.035 176.552 176.600 -0.021 0.000 1.072 244 K CA -0.724 55.563 56.287 -0.000 0.000 0.913 244 K CB -0.352 32.138 32.500 -0.017 0.000 1.067 244 K HN 0.678 nan 8.250 nan 0.000 0.479 245 N N 2.244 120.942 118.700 -0.002 0.000 2.052 245 N HA 0.103 4.777 4.740 -0.110 0.000 0.283 245 N C 1.129 176.630 175.510 -0.016 0.000 1.272 245 N CA 2.076 55.123 53.050 -0.006 0.000 0.810 245 N CB -0.019 38.470 38.487 0.003 0.000 1.042 245 N HN 0.992 nan 8.380 nan 0.000 0.483 246 D N -0.946 119.444 120.400 -0.017 0.000 2.978 246 D HA -0.245 4.329 4.640 -0.110 0.000 0.205 246 D C -0.043 176.237 176.300 -0.033 0.000 1.093 246 D CA 1.887 55.875 54.000 -0.020 0.000 1.006 246 D CB -1.962 38.830 40.800 -0.014 0.000 1.116 246 D HN 0.718 nan 8.370 nan 0.000 0.419 247 E N -0.004 120.165 120.200 -0.051 0.000 2.222 247 E HA 0.480 4.764 4.350 -0.110 0.000 0.267 247 E C 0.605 177.142 176.600 -0.105 0.000 0.963 247 E CA -0.772 55.579 56.400 -0.082 0.000 0.837 247 E CB 1.199 30.833 29.700 -0.110 0.000 1.183 247 E HN 0.484 nan 8.360 nan 0.000 0.403 248 K N 2.032 122.362 120.400 -0.117 0.000 2.530 248 K HA -0.101 4.153 4.320 -0.110 0.000 0.280 248 K C -0.369 176.132 176.600 -0.165 0.000 1.004 248 K CA 0.386 56.607 56.287 -0.111 0.000 1.071 248 K CB -0.008 32.433 32.500 -0.098 0.000 0.876 248 K HN 0.579 nan 8.250 nan 0.000 0.487 249 E N 2.919 123.072 120.200 -0.080 0.000 2.384 249 E HA 0.005 4.290 4.350 -0.110 0.000 0.266 249 E C -0.820 175.754 176.600 -0.043 0.000 1.012 249 E CA -0.509 55.860 56.400 -0.052 0.000 0.901 249 E CB 0.046 29.762 29.700 0.026 0.000 0.967 249 E HN 0.418 nan 8.360 nan 0.000 0.435 250 Y N 3.201 123.497 120.300 -0.008 0.000 2.597 250 Y HA 0.039 4.525 4.550 -0.107 0.000 0.336 250 Y C -1.567 174.315 175.900 -0.030 0.000 1.216 250 Y CA -1.756 56.335 58.100 -0.015 0.000 1.463 250 Y CB 0.107 38.552 38.460 -0.025 0.000 1.303 250 Y HN 0.534 nan 8.280 nan 0.000 0.576 251 P HA -0.030 nan 4.420 nan 0.000 0.269 251 P C -0.875 176.454 177.300 0.049 0.000 1.215 251 P CA 0.136 63.322 63.100 0.144 0.000 0.780 251 P CB 0.623 32.405 31.700 0.137 0.000 0.898 252 H N 1.420 120.444 119.070 -0.077 0.000 2.707 252 H HA 0.315 4.805 4.556 -0.110 0.000 0.359 252 H C 0.843 176.132 175.328 -0.064 0.000 1.113 252 H CA 0.568 56.477 56.048 -0.232 0.000 1.422 252 H CB 0.443 29.750 29.762 -0.758 0.000 1.443 252 H HN 0.196 nan 8.280 nan 0.000 0.591 253 R N 1.923 122.412 120.500 -0.019 0.000 2.854 253 R HA 0.443 4.717 4.340 -0.110 0.000 0.271 253 R C -0.348 175.870 176.300 -0.138 0.000 0.994 253 R CA -1.135 54.950 56.100 -0.024 0.000 0.945 253 R CB 1.482 31.721 30.300 -0.101 0.000 1.194 253 R HN 0.523 nan 8.270 nan 0.000 0.476 254 R N 1.390 121.730 120.500 -0.267 0.000 2.265 254 R HA 0.413 4.687 4.340 -0.110 0.000 0.314 254 R C -0.123 176.057 176.300 -0.200 0.000 1.053 254 R CA -0.336 55.544 56.100 -0.366 0.000 0.931 254 R CB 0.460 30.466 30.300 -0.490 0.000 1.024 254 R HN 0.611 nan 8.270 nan 0.000 0.457 255 I N 2.491 122.975 120.570 -0.143 0.000 2.498 255 I HA 0.278 4.383 4.170 -0.110 0.000 0.290 255 I C -1.195 174.927 176.117 0.010 0.000 1.032 255 I CA -0.650 60.623 61.300 -0.046 0.000 1.073 255 I CB 2.050 40.055 38.000 0.008 0.000 1.251 255 I HN 0.375 nan 8.210 nan 0.000 0.426 256 D N 8.062 128.464 120.400 0.003 0.000 2.362 256 D HA 0.579 5.153 4.640 -0.110 0.000 0.247 256 D C -0.743 175.595 176.300 0.063 0.000 1.050 256 D CA 0.085 54.098 54.000 0.022 0.000 0.839 256 D CB 2.722 43.485 40.800 -0.063 0.000 1.283 256 D HN 0.371 nan 8.370 nan 0.000 0.477 257 I N 2.123 122.781 120.570 0.146 0.000 2.503 257 I HA 0.262 4.366 4.170 -0.110 0.000 0.282 257 I C -0.100 176.052 176.117 0.059 0.000 1.059 257 I CA -0.579 60.764 61.300 0.073 0.000 1.081 257 I CB 1.329 39.348 38.000 0.032 0.000 1.210 257 I HN -0.045 nan 8.210 nan 0.000 0.450 258 R N 4.677 125.179 120.500 0.004 0.000 2.368 258 R HA 0.528 4.802 4.340 -0.110 0.000 0.302 258 R C -0.867 175.466 176.300 0.056 0.000 1.002 258 R CA -0.993 55.120 56.100 0.021 0.000 0.929 258 R CB 2.141 32.423 30.300 -0.029 0.000 1.073 258 R HN 0.335 nan 8.270 nan 0.000 0.464 259 L N 5.454 126.712 121.223 0.057 0.000 2.272 259 L HA 0.395 4.669 4.340 -0.110 0.000 0.284 259 L C -0.816 176.173 176.870 0.199 0.000 1.045 259 L CA 0.058 54.922 54.840 0.041 0.000 0.842 259 L CB 0.392 42.380 42.059 -0.120 0.000 1.224 259 L HN 0.519 nan 8.230 nan 0.000 0.430 260 I N 6.329 127.072 120.570 0.288 0.000 2.498 260 I HA 0.423 4.527 4.170 -0.110 0.000 0.301 260 I C -2.044 174.344 176.117 0.452 0.000 0.984 260 I CA -2.199 59.346 61.300 0.408 0.000 1.204 260 I CB 1.590 39.826 38.000 0.394 0.000 1.362 260 I HN 0.440 nan 8.210 nan 0.000 0.471 261 P HA 0.026 nan 4.420 nan 0.000 0.271 261 P C 0.322 177.611 177.300 -0.018 0.000 1.216 261 P CA -0.338 62.601 63.100 -0.269 0.000 0.776 261 P CB 0.630 32.039 31.700 -0.485 0.000 0.881 262 K N 2.842 123.219 120.400 -0.038 0.000 2.211 262 K HA -0.189 4.066 4.320 -0.110 0.000 0.204 262 K C 0.784 177.457 176.600 0.122 0.000 1.047 262 K CA 2.122 58.432 56.287 0.039 0.000 0.935 262 K CB -0.644 31.870 32.500 0.023 0.000 0.728 262 K HN 0.582 nan 8.250 nan 0.000 0.452 263 D N -0.935 119.497 120.400 0.053 0.000 2.355 263 D HA -0.115 4.459 4.640 -0.110 0.000 0.218 263 D C 1.023 177.396 176.300 0.122 0.000 1.004 263 D CA 0.466 54.517 54.000 0.086 0.000 0.880 263 D CB 0.021 40.836 40.800 0.026 0.000 0.911 263 D HN 0.391 nan 8.370 nan 0.000 0.528 264 Q N -1.832 118.052 119.800 0.140 0.000 2.064 264 Q HA 0.093 4.367 4.340 -0.110 0.000 0.213 264 Q C 0.559 176.685 176.000 0.211 0.000 0.779 264 Q CA -0.635 55.268 55.803 0.167 0.000 1.032 264 Q CB -0.529 28.308 28.738 0.166 0.000 1.203 264 Q HN 0.157 nan 8.270 nan 0.000 0.457 265 Y N 1.059 121.376 120.300 0.029 0.000 2.181 265 Y HA -0.192 4.307 4.550 -0.085 0.000 0.288 265 Y C 1.032 176.809 175.900 -0.206 0.000 1.146 265 Y CA 1.364 59.399 58.100 -0.109 0.000 1.164 265 Y CB -0.141 38.152 38.460 -0.277 0.000 0.982 265 Y HN 0.152 nan 8.280 nan 0.000 0.515 266 Y N -1.924 118.382 120.300 0.010 0.000 2.314 266 Y HA -0.153 4.318 4.550 -0.132 0.000 0.293 266 Y C 2.849 178.716 175.900 -0.054 0.000 1.129 266 Y CA 1.266 59.306 58.100 -0.100 0.000 1.201 266 Y CB -1.018 37.419 38.460 -0.038 0.000 0.999 266 Y HN 0.131 nan 8.280 nan 0.000 0.541 267 C N -0.232 119.120 119.300 0.088 0.000 2.440 267 C HA -0.097 4.297 4.460 -0.110 0.000 0.278 267 C C 2.994 177.994 174.990 0.016 0.000 1.295 267 C CA 1.232 60.261 59.018 0.018 0.000 1.738 267 C CB -1.474 26.264 27.740 -0.004 0.000 1.987 267 C HN 0.768 nan 8.230 nan 0.000 0.492 268 G N 0.522 109.361 108.800 0.065 0.000 2.484 268 G HA2 -0.180 3.714 3.960 -0.110 0.000 0.215 268 G HA3 -0.180 3.714 3.960 -0.110 0.000 0.215 268 G C 1.690 176.722 174.900 0.220 0.000 1.219 268 G CA 1.320 46.540 45.100 0.199 0.000 0.791 268 G HN 0.344 nan 8.290 nan 0.000 0.550 269 V N 0.920 120.830 119.914 -0.007 0.000 2.317 269 V HA -0.219 3.835 4.120 -0.110 0.000 0.251 269 V C 2.741 178.880 176.094 0.075 0.000 1.065 269 V CA 1.952 64.228 62.300 -0.038 0.000 1.049 269 V CB -0.580 31.076 31.823 -0.279 0.000 0.651 269 V HN 0.361 nan 8.190 nan 0.000 0.450 270 L N -0.718 120.547 121.223 0.069 0.000 2.005 270 L HA -0.162 4.112 4.340 -0.110 0.000 0.207 270 L C 2.318 179.232 176.870 0.074 0.000 1.072 270 L CA 2.121 57.008 54.840 0.077 0.000 0.744 270 L CB -0.878 41.199 42.059 0.030 0.000 0.895 270 L HN 0.424 nan 8.230 nan 0.000 0.433 271 Y N -0.498 119.726 120.300 -0.127 0.000 2.165 271 Y HA -0.273 4.211 4.550 -0.110 0.000 0.286 271 Y C 1.822 177.523 175.900 -0.332 0.000 1.155 271 Y CA 1.896 59.818 58.100 -0.297 0.000 1.164 271 Y CB -0.381 37.753 38.460 -0.544 0.000 0.978 271 Y HN 0.228 nan 8.280 nan 0.000 0.513 272 F N -0.881 119.108 119.950 0.065 0.000 2.811 272 F HA 0.038 4.493 4.527 -0.120 0.000 0.301 272 F C 1.974 177.759 175.800 -0.024 0.000 1.151 272 F CA 0.933 58.927 58.000 -0.011 0.000 1.412 272 F CB -0.352 38.701 39.000 0.088 0.000 1.113 272 F HN -0.058 nan 8.300 nan 0.000 0.579 273 T N -1.341 113.269 114.554 0.094 0.000 3.037 273 T HA 0.278 4.562 4.350 -0.110 0.000 0.252 273 T C 1.639 176.341 174.700 0.004 0.000 1.073 273 T CA 0.619 62.756 62.100 0.061 0.000 1.091 273 T CB -0.388 68.511 68.868 0.052 0.000 0.935 273 T HN 0.407 nan 8.240 nan 0.000 0.488 274 G N 2.257 111.052 108.800 -0.007 0.000 2.578 274 G HA2 -0.310 3.584 3.960 -0.110 0.000 0.313 274 G HA3 -0.310 3.584 3.960 -0.110 0.000 0.313 274 G C 0.447 175.367 174.900 0.033 0.000 1.324 274 G CA 0.277 45.399 45.100 0.037 0.000 0.955 274 G HN 0.971 nan 8.290 nan 0.000 0.541 275 S N 0.548 116.284 115.700 0.060 0.000 2.596 275 S HA 0.292 4.696 4.470 -0.110 0.000 0.260 275 S C 1.580 176.244 174.600 0.107 0.000 1.336 275 S CA 0.839 59.082 58.200 0.071 0.000 0.993 275 S CB 1.039 64.277 63.200 0.062 0.000 0.923 275 S HN 1.007 nan 8.310 nan 0.000 0.567 276 D N 0.956 121.362 120.400 0.011 0.000 2.182 276 D HA -0.178 4.397 4.640 -0.110 0.000 0.201 276 D C 1.871 178.182 176.300 0.018 0.000 0.986 276 D CA 1.167 55.149 54.000 -0.031 0.000 0.847 276 D CB -0.390 40.378 40.800 -0.053 0.000 0.942 276 D HN 0.634 nan 8.370 nan 0.000 0.467 277 I N 0.168 120.772 120.570 0.056 0.000 2.315 277 I HA -0.185 3.919 4.170 -0.110 0.000 0.248 277 I C 2.520 178.692 176.117 0.092 0.000 1.117 277 I CA 0.799 62.135 61.300 0.061 0.000 1.404 277 I CB -0.390 37.649 38.000 0.065 0.000 1.071 277 I HN -0.091 nan 8.210 nan 0.000 0.419 278 F N 2.354 122.319 119.950 0.024 0.000 2.102 278 F HA -0.224 4.301 4.527 -0.003 0.000 0.298 278 F C 2.359 178.214 175.800 0.092 0.000 1.105 278 F CA 1.684 59.723 58.000 0.065 0.000 1.239 278 F CB -0.435 38.593 39.000 0.048 0.000 0.991 278 F HN 0.035 nan 8.300 nan 0.000 0.474 279 N N 1.074 119.678 118.700 -0.160 0.000 2.104 279 N HA -0.239 4.435 4.740 -0.110 0.000 0.190 279 N C 2.101 177.470 175.510 -0.235 0.000 1.024 279 N CA 2.356 55.245 53.050 -0.268 0.000 0.853 279 N CB -0.661 37.779 38.487 -0.078 0.000 1.008 279 N HN 0.514 nan 8.380 nan 0.000 0.424 280 K N 1.697 122.023 120.400 -0.122 0.000 2.063 280 K HA -0.063 4.191 4.320 -0.110 0.000 0.208 280 K C 1.689 178.236 176.600 -0.088 0.000 1.048 280 K CA 1.388 57.627 56.287 -0.080 0.000 0.928 280 K CB -0.831 31.651 32.500 -0.030 0.000 0.713 280 K HN 0.250 nan 8.250 nan 0.000 0.442 281 N N -0.697 117.957 118.700 -0.077 0.000 2.512 281 N HA 0.003 4.677 4.740 -0.110 0.000 0.183 281 N C 1.612 177.102 175.510 -0.034 0.000 1.073 281 N CA 1.232 54.295 53.050 0.021 0.000 0.911 281 N CB 0.215 38.776 38.487 0.125 0.000 0.964 281 N HN 0.624 nan 8.380 nan 0.000 0.447 282 M N -0.421 119.014 119.600 -0.276 0.000 2.691 282 M HA 0.065 4.480 4.480 -0.110 0.000 0.261 282 M C 2.125 178.195 176.300 -0.383 0.000 1.227 282 M CA 0.373 55.365 55.300 -0.514 0.000 1.197 282 M CB 0.350 32.633 32.600 -0.527 0.000 1.294 282 M HN -0.145 nan 8.290 nan 0.000 0.508 283 R N 0.386 120.735 120.500 -0.252 0.000 2.073 283 R HA -0.099 4.175 4.340 -0.110 0.000 0.234 283 R C 1.864 178.073 176.300 -0.151 0.000 1.134 283 R CA 1.809 57.805 56.100 -0.172 0.000 0.952 283 R CB -0.300 29.933 30.300 -0.112 0.000 0.850 283 R HN 0.464 nan 8.270 nan 0.000 0.433 284 A N -0.524 122.221 122.820 -0.125 0.000 2.067 284 A HA -0.179 4.075 4.320 -0.110 0.000 0.219 284 A C 1.797 179.317 177.584 -0.107 0.000 1.158 284 A CA 1.597 53.581 52.037 -0.088 0.000 0.661 284 A CB -0.560 18.415 19.000 -0.043 0.000 0.801 284 A HN 0.594 nan 8.150 nan 0.000 0.452 285 H N -0.522 118.376 119.070 -0.287 0.000 2.415 285 H HA 0.293 4.784 4.556 -0.109 0.000 0.297 285 H C 2.032 177.163 175.328 -0.329 0.000 1.048 285 H CA 1.345 57.169 56.048 -0.373 0.000 1.365 285 H CB -0.189 29.077 29.762 -0.827 0.000 1.421 285 H HN 0.314 nan 8.280 nan 0.000 0.533 286 A N 0.764 123.335 122.820 -0.416 0.000 2.019 286 A HA -0.057 4.197 4.320 -0.110 0.000 0.219 286 A C 2.343 179.829 177.584 -0.163 0.000 1.164 286 A CA 1.294 53.171 52.037 -0.267 0.000 0.644 286 A CB -0.793 18.115 19.000 -0.153 0.000 0.805 286 A HN 0.489 nan 8.150 nan 0.000 0.449 287 L N -0.223 120.897 121.223 -0.172 0.000 2.093 287 L HA -0.163 4.111 4.340 -0.110 0.000 0.208 287 L C 2.349 179.132 176.870 -0.146 0.000 1.085 287 L CA 1.635 56.397 54.840 -0.129 0.000 0.755 287 L CB -0.464 41.534 42.059 -0.101 0.000 0.904 287 L HN 0.686 nan 8.230 nan 0.000 0.435 288 E N -0.178 119.915 120.200 -0.178 0.000 2.465 288 E HA 0.016 4.300 4.350 -0.110 0.000 0.191 288 E C 1.389 177.885 176.600 -0.175 0.000 1.053 288 E CA 0.511 56.822 56.400 -0.149 0.000 0.869 288 E CB 0.105 29.744 29.700 -0.101 0.000 0.977 288 E HN 0.342 nan 8.360 nan 0.000 0.483 289 K N 1.004 121.274 120.400 -0.217 0.000 2.402 289 K HA 0.348 4.602 4.320 -0.110 0.000 0.204 289 K C 1.077 177.588 176.600 -0.149 0.000 1.056 289 K CA 0.236 56.438 56.287 -0.143 0.000 1.069 289 K CB 0.367 32.754 32.500 -0.189 0.000 0.888 289 K HN 0.358 nan 8.250 nan 0.000 0.546 290 G N 0.292 108.926 108.800 -0.276 0.000 2.164 290 G HA2 -0.063 3.831 3.960 -0.110 0.000 0.212 290 G HA3 -0.063 3.831 3.960 -0.110 0.000 0.212 290 G C -0.268 174.022 174.900 -1.016 0.000 1.031 290 G CA -0.021 44.741 45.100 -0.563 0.000 0.730 290 G HN 0.461 nan 8.290 nan 0.000 0.501 291 F N -1.013 118.875 119.950 -0.104 0.000 2.631 291 F HA 0.757 5.222 4.527 -0.102 0.000 0.308 291 F C 0.125 175.870 175.800 -0.092 0.000 1.097 291 F CA -0.547 57.407 58.000 -0.076 0.000 0.952 291 F CB 2.320 41.286 39.000 -0.057 0.000 1.307 291 F HN 0.090 nan 8.300 nan 0.000 0.450 292 T N 3.364 117.994 114.554 0.127 0.000 2.812 292 T HA 0.765 5.049 4.350 -0.110 0.000 0.282 292 T C -1.087 173.625 174.700 0.020 0.000 0.990 292 T CA -0.349 61.771 62.100 0.032 0.000 0.960 292 T CB 0.409 69.280 68.868 0.005 0.000 0.948 292 T HN 0.464 nan 8.240 nan 0.000 0.438 293 I N 5.762 126.311 120.570 -0.035 0.000 2.389 293 I HA 0.398 4.502 4.170 -0.110 0.000 0.288 293 I C 0.159 176.216 176.117 -0.099 0.000 0.999 293 I CA -0.889 60.368 61.300 -0.072 0.000 1.129 293 I CB 1.695 39.627 38.000 -0.114 0.000 1.288 293 I HN 0.755 nan 8.210 nan 0.000 0.444 294 N N 4.186 122.801 118.700 -0.141 0.000 3.223 294 N HA 0.241 4.916 4.740 -0.110 0.000 0.350 294 N C 0.579 175.795 175.510 -0.489 0.000 1.425 294 N CA -0.747 52.146 53.050 -0.261 0.000 0.668 294 N CB 0.366 38.732 38.487 -0.202 0.000 1.435 294 N HN 0.535 nan 8.380 nan 0.000 0.569 295 E N -1.879 117.755 120.200 -0.943 0.000 2.340 295 E HA 0.029 4.313 4.350 -0.110 0.000 0.194 295 E C 0.432 176.502 176.600 -0.883 0.000 0.996 295 E CA 0.397 56.035 56.400 -1.270 0.000 0.869 295 E CB 0.079 28.681 29.700 -1.831 0.000 0.835 295 E HN 0.628 nan 8.360 nan 0.000 0.493 296 Y N 0.140 120.365 120.300 -0.125 0.000 2.464 296 Y HA 0.203 4.691 4.550 -0.104 0.000 0.288 296 Y C 1.119 177.010 175.900 -0.015 0.000 1.133 296 Y CA 0.520 58.598 58.100 -0.036 0.000 1.223 296 Y CB 0.212 38.656 38.460 -0.026 0.000 1.187 296 Y HN -0.063 nan 8.280 nan 0.000 0.539 297 T N -1.737 112.860 114.554 0.072 0.000 2.864 297 T HA 0.563 4.847 4.350 -0.110 0.000 0.299 297 T C -1.178 173.531 174.700 0.016 0.000 1.166 297 T CA -0.749 61.385 62.100 0.057 0.000 1.007 297 T CB 2.031 70.954 68.868 0.092 0.000 1.219 297 T HN 0.119 nan 8.240 nan 0.000 0.506 298 I N 0.894 121.481 120.570 0.028 0.000 2.378 298 I HA 0.662 4.766 4.170 -0.110 0.000 0.291 298 I C -0.637 175.560 176.117 0.133 0.000 0.992 298 I CA -0.951 60.375 61.300 0.043 0.000 1.154 298 I CB 0.980 38.969 38.000 -0.019 0.000 1.315 298 I HN 0.669 nan 8.210 nan 0.000 0.448 299 R N 7.595 128.188 120.500 0.155 0.000 2.807 299 R HA 0.582 4.856 4.340 -0.110 0.000 0.276 299 R C -2.729 173.689 176.300 0.197 0.000 0.979 299 R CA -1.742 54.456 56.100 0.164 0.000 0.928 299 R CB 2.063 32.414 30.300 0.085 0.000 1.191 299 R HN 0.401 nan 8.270 nan 0.000 0.471 300 P HA 0.223 nan 4.420 nan 0.000 0.290 300 P C -0.805 176.430 177.300 -0.108 0.000 1.276 300 P CA -0.277 62.795 63.100 -0.046 0.000 0.808 300 P CB 1.119 32.811 31.700 -0.014 0.000 0.966 301 L N 2.017 123.114 121.223 -0.210 0.000 2.375 301 L HA 0.616 4.891 4.340 -0.110 0.000 0.268 301 L C 1.394 178.177 176.870 -0.145 0.000 1.058 301 L CA -0.521 54.229 54.840 -0.149 0.000 0.803 301 L CB 1.248 43.215 42.059 -0.154 0.000 1.212 301 L HN 0.457 nan 8.230 nan 0.000 0.451 302 G N -0.206 108.535 108.800 -0.099 0.000 2.557 302 G HA2 0.345 4.239 3.960 -0.110 0.000 0.302 302 G HA3 0.345 4.239 3.960 -0.110 0.000 0.302 302 G C 0.685 175.534 174.900 -0.084 0.000 1.311 302 G CA -0.352 44.697 45.100 -0.085 0.000 1.030 302 G HN 0.437 nan 8.290 nan 0.000 0.509 303 V N -0.085 119.787 119.914 -0.069 0.000 2.343 303 V HA -0.098 3.956 4.120 -0.110 0.000 0.247 303 V C 2.514 178.575 176.094 -0.055 0.000 1.051 303 V CA 2.735 64.997 62.300 -0.063 0.000 1.036 303 V CB -0.671 31.122 31.823 -0.050 0.000 0.654 303 V HN 0.846 nan 8.190 nan 0.000 0.451 304 T N -1.898 112.628 114.554 -0.047 0.000 3.406 304 T HA 0.380 4.664 4.350 -0.110 0.000 0.244 304 T C 1.332 176.007 174.700 -0.042 0.000 0.949 304 T CA 0.416 62.492 62.100 -0.040 0.000 0.926 304 T CB -0.494 68.355 68.868 -0.032 0.000 1.089 304 T HN 1.307 nan 8.240 nan 0.000 0.604 305 G N 0.646 109.415 108.800 -0.052 0.000 2.200 305 G HA2 -0.270 3.625 3.960 -0.110 0.000 0.267 305 G HA3 -0.270 3.625 3.960 -0.110 0.000 0.267 305 G C 0.173 175.045 174.900 -0.046 0.000 0.993 305 G CA 0.190 45.258 45.100 -0.053 0.000 0.701 305 G HN 0.703 nan 8.290 nan 0.000 0.524 306 V N 0.823 120.711 119.914 -0.044 0.000 2.614 306 V HA 0.579 4.633 4.120 -0.110 0.000 0.291 306 V C 1.167 177.238 176.094 -0.038 0.000 1.049 306 V CA 0.008 62.286 62.300 -0.035 0.000 1.038 306 V CB 1.057 32.862 31.823 -0.031 0.000 0.980 306 V HN 0.862 nan 8.190 nan 0.000 0.481 307 A N 4.038 126.843 122.820 -0.026 0.000 2.267 307 A HA 0.850 5.104 4.320 -0.110 0.000 0.271 307 A C 0.519 178.095 177.584 -0.013 0.000 1.131 307 A CA 0.308 52.334 52.037 -0.019 0.000 0.818 307 A CB 0.454 19.452 19.000 -0.004 0.000 1.118 307 A HN 1.197 nan 8.150 nan 0.000 0.501 308 G N -1.257 107.544 108.800 0.001 0.000 2.695 308 G HA2 0.533 4.427 3.960 -0.110 0.000 0.290 308 G HA3 0.533 4.427 3.960 -0.110 0.000 0.290 308 G C -1.125 173.790 174.900 0.026 0.000 1.410 308 G CA -0.670 44.434 45.100 0.007 0.000 0.844 308 G HN 0.587 nan 8.290 nan 0.000 0.478 309 E N 0.284 120.500 120.200 0.026 0.000 2.537 309 E HA 0.060 4.344 4.350 -0.110 0.000 0.269 309 E C -2.037 174.597 176.600 0.058 0.000 1.038 309 E CA -0.672 55.749 56.400 0.035 0.000 0.977 309 E CB 0.050 29.767 29.700 0.029 0.000 0.973 309 E HN 0.102 nan 8.360 nan 0.000 0.456 310 P HA 0.049 nan 4.420 nan 0.000 0.269 310 P C -0.436 176.928 177.300 0.106 0.000 1.209 310 P CA 0.256 63.405 63.100 0.083 0.000 0.776 310 P CB 0.453 32.194 31.700 0.068 0.000 0.876 311 L N 4.839 126.153 121.223 0.152 0.000 2.309 311 L HA 0.400 4.674 4.340 -0.110 0.000 0.282 311 L C -2.045 174.941 176.870 0.194 0.000 1.036 311 L CA -2.388 52.584 54.840 0.219 0.000 0.806 311 L CB 1.093 43.394 42.059 0.403 0.000 1.220 311 L HN 0.176 nan 8.230 nan 0.000 0.429 312 P HA 0.004 nan 4.420 nan 0.000 0.258 312 P C -1.011 176.342 177.300 0.088 0.000 1.187 312 P CA 0.180 63.356 63.100 0.126 0.000 0.767 312 P CB 0.396 32.169 31.700 0.121 0.000 0.770 313 V N 4.310 124.243 119.914 0.032 0.000 2.443 313 V HA 0.196 4.250 4.120 -0.110 0.000 0.293 313 V C 0.476 176.576 176.094 0.010 0.000 1.021 313 V CA -0.100 62.172 62.300 -0.046 0.000 0.848 313 V CB 1.843 33.633 31.823 -0.053 0.000 0.998 313 V HN 0.526 nan 8.190 nan 0.000 0.424 314 D N 2.392 122.729 120.400 -0.105 0.000 2.441 314 D HA 0.148 4.722 4.640 -0.110 0.000 0.210 314 D C 0.548 176.417 176.300 -0.719 0.000 1.102 314 D CA 0.550 54.430 54.000 -0.200 0.000 0.840 314 D CB 1.377 42.114 40.800 -0.105 0.000 0.990 314 D HN 0.662 nan 8.370 nan 0.000 0.505 315 S N -0.795 114.517 115.700 -0.647 0.000 2.552 315 S HA 0.130 4.535 4.470 -0.110 0.000 0.272 315 S C 0.379 174.840 174.600 -0.231 0.000 1.150 315 S CA -0.795 56.958 58.200 -0.744 0.000 0.849 315 S CB 2.550 65.525 63.200 -0.374 0.000 1.113 315 S HN -0.077 nan 8.310 nan 0.000 0.458 316 E N 0.868 121.078 120.200 0.016 0.000 2.333 316 E HA -0.197 4.087 4.350 -0.110 0.000 0.200 316 E C 2.040 178.824 176.600 0.307 0.000 1.010 316 E CA 1.634 58.160 56.400 0.211 0.000 0.841 316 E CB -0.366 29.535 29.700 0.335 0.000 0.757 316 E HN 0.766 nan 8.360 nan 0.000 0.508 317 K N 0.829 121.404 120.400 0.292 0.000 2.062 317 K HA -0.131 4.123 4.320 -0.110 0.000 0.205 317 K C 1.608 178.336 176.600 0.212 0.000 1.051 317 K CA 1.477 58.008 56.287 0.406 0.000 0.941 317 K CB -0.673 31.917 32.500 0.150 0.000 0.719 317 K HN 0.148 nan 8.250 nan 0.000 0.440 318 D N 0.806 121.199 120.400 -0.012 0.000 2.158 318 D HA -0.137 4.437 4.640 -0.110 0.000 0.197 318 D C 1.830 177.870 176.300 -0.433 0.000 0.995 318 D CA 1.501 55.378 54.000 -0.205 0.000 0.846 318 D CB -0.216 40.383 40.800 -0.335 0.000 0.941 318 D HN 0.564 nan 8.370 nan 0.000 0.456 319 I N -0.090 120.274 120.570 -0.343 0.000 2.286 319 I HA -0.257 3.847 4.170 -0.110 0.000 0.248 319 I C 2.104 178.043 176.117 -0.296 0.000 1.115 319 I CA 0.851 61.897 61.300 -0.423 0.000 1.392 319 I CB -0.298 37.457 38.000 -0.409 0.000 1.065 319 I HN -0.125 nan 8.210 nan 0.000 0.418 320 F N 1.123 121.081 119.950 0.014 0.000 2.163 320 F HA -0.158 4.255 4.527 -0.190 0.000 0.297 320 F C 2.317 178.197 175.800 0.134 0.000 1.094 320 F CA 1.239 59.318 58.000 0.132 0.000 1.290 320 F CB -0.593 38.533 39.000 0.210 0.000 1.017 320 F HN 0.075 nan 8.300 nan 0.000 0.483 321 D N -0.726 119.852 120.400 0.297 0.000 2.117 321 D HA -0.228 4.346 4.640 -0.110 0.000 0.197 321 D C 2.298 178.732 176.300 0.223 0.000 0.987 321 D CA 1.537 55.690 54.000 0.254 0.000 0.829 321 D CB -0.800 40.147 40.800 0.244 0.000 0.961 321 D HN 0.359 nan 8.370 nan 0.000 0.460 322 Y N 1.058 121.260 120.300 -0.163 0.000 2.128 322 Y HA -0.135 4.355 4.550 -0.099 0.000 0.284 322 Y C 2.390 177.892 175.900 -0.664 0.000 1.154 322 Y CA 0.440 58.246 58.100 -0.490 0.000 1.149 322 Y CB -0.177 37.868 38.460 -0.692 0.000 0.976 322 Y HN -0.000 nan 8.280 nan 0.000 0.505 323 I N -1.370 119.055 120.570 -0.242 0.000 3.810 323 I HA 0.285 4.389 4.170 -0.110 0.000 0.322 323 I C 0.698 176.914 176.117 0.164 0.000 1.288 323 I CA 0.425 61.662 61.300 -0.105 0.000 1.143 323 I CB -1.069 36.850 38.000 -0.134 0.000 1.012 323 I HN 0.203 nan 8.210 nan 0.000 0.423 324 Q N 0.335 120.265 119.800 0.217 0.000 2.420 324 Q HA -0.205 4.069 4.340 -0.110 0.000 0.367 324 Q C -1.184 175.137 176.000 0.535 0.000 1.369 324 Q CA 1.680 57.672 55.803 0.316 0.000 1.080 324 Q CB -2.742 26.150 28.738 0.256 0.000 1.223 324 Q HN 0.750 nan 8.270 nan 0.000 0.315 325 W N -0.254 121.186 121.300 0.234 0.000 3.216 325 W HA 0.576 5.160 4.660 -0.128 0.000 0.335 325 W C 0.270 176.853 176.519 0.107 0.000 1.077 325 W CA -0.743 56.708 57.345 0.177 0.000 1.252 325 W CB 0.698 30.328 29.460 0.283 0.000 1.312 325 W HN 1.187 nan 8.180 nan 0.000 0.446 326 K N 3.567 123.993 120.400 0.044 0.000 2.441 326 K HA -0.115 4.139 4.320 -0.110 0.000 0.273 326 K C -0.336 176.089 176.600 -0.292 0.000 1.090 326 K CA 0.186 56.428 56.287 -0.075 0.000 1.158 326 K CB -0.854 31.567 32.500 -0.131 0.000 0.847 326 K HN 0.538 nan 8.250 nan 0.000 0.483 327 Y N 2.789 122.841 120.300 -0.413 0.000 2.839 327 Y HA 0.024 4.561 4.550 -0.022 0.000 0.381 327 Y C 0.796 176.252 175.900 -0.740 0.000 1.362 327 Y CA 0.337 57.952 58.100 -0.809 0.000 1.750 327 Y CB -0.045 38.230 38.460 -0.308 0.000 1.227 327 Y HN 0.770 nan 8.280 nan 0.000 0.504 328 R N 4.357 124.039 120.500 -1.363 0.000 2.594 328 R HA 0.125 4.399 4.340 -0.110 0.000 0.272 328 R C -0.447 175.438 176.300 -0.692 0.000 1.074 328 R CA -0.107 55.560 56.100 -0.721 0.000 1.105 328 R CB 0.374 30.410 30.300 -0.441 0.000 1.008 328 R HN 0.624 nan 8.270 nan 0.000 0.472 329 E N 4.561 124.568 120.200 -0.322 0.000 2.283 329 E HA 0.140 4.424 4.350 -0.110 0.000 0.278 329 E C -1.821 174.651 176.600 -0.213 0.000 1.027 329 E CA -2.048 54.260 56.400 -0.153 0.000 0.843 329 E CB 1.425 31.095 29.700 -0.049 0.000 1.062 329 E HN 0.506 nan 8.360 nan 0.000 0.401 330 P HA -0.186 nan 4.420 nan 0.000 0.218 330 P C 1.149 178.359 177.300 -0.149 0.000 1.148 330 P CA 2.214 65.226 63.100 -0.146 0.000 0.822 330 P CB 0.311 31.982 31.700 -0.049 0.000 0.784 331 K N -0.232 120.099 120.400 -0.116 0.000 2.148 331 K HA -0.128 4.126 4.320 -0.110 0.000 0.204 331 K C 1.142 177.669 176.600 -0.122 0.000 1.050 331 K CA 1.862 58.083 56.287 -0.110 0.000 0.942 331 K CB -1.160 31.290 32.500 -0.084 0.000 0.724 331 K HN 0.174 nan 8.250 nan 0.000 0.446 332 D N -0.881 119.431 120.400 -0.147 0.000 2.513 332 D HA 0.235 4.809 4.640 -0.110 0.000 0.295 332 D C -0.260 175.907 176.300 -0.221 0.000 1.202 332 D CA -0.486 53.425 54.000 -0.149 0.000 0.849 332 D CB 0.209 40.937 40.800 -0.121 0.000 1.116 332 D HN 0.274 nan 8.370 nan 0.000 0.502 333 R N 1.408 121.740 120.500 -0.280 0.000 2.615 333 R HA 0.129 4.403 4.340 -0.110 0.000 0.448 333 R C 0.948 177.036 176.300 -0.353 0.000 1.009 333 R CA -0.014 55.775 56.100 -0.519 0.000 1.111 333 R CB 0.345 30.185 30.300 -0.766 0.000 1.461 333 R HN 0.149 nan 8.270 nan 0.000 0.587 334 S N 0.278 115.893 115.700 -0.142 0.000 2.399 334 S HA -0.037 4.367 4.470 -0.110 0.000 0.231 334 S C 0.514 175.156 174.600 0.070 0.000 1.022 334 S CA 1.929 60.107 58.200 -0.037 0.000 0.983 334 S CB 0.165 63.349 63.200 -0.028 0.000 0.803 334 S HN 0.633 nan 8.310 nan 0.000 0.480 335 E N 0.000 120.271 120.200 0.118 0.000 2.725 335 E HA 0.000 4.284 4.350 -0.110 0.000 0.291 335 E CA 0.000 56.535 56.400 0.224 0.000 0.976 335 E CB 0.000 29.773 29.700 0.121 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440