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 2z4m_1_B DATA FIRST_RESID 8 DATA SEQUENCE MLKAGVHFGH QTRYWNPKMK PFIFGARNKV HIINLEKTVP MFNEALAELN DATA SEQUENCE KIASRKGKIL FVGTKRAASE AVKDAALSCD QFFVNHRWLG GMLTNWKTVR DATA SEQUENCE QSIKRLKDLE TQSQDGTFDK LTKKEALMRT RELEKLENSL GGIKDMGGLP DATA SEQUENCE DALFVIDADH EHIAIKEANN LGIPVFAIVD TNSDPDGVDF VIPGNDDAIR DATA SEQUENCE AVTLYLGAVA ATVREGRS 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 8 M HA 0.000 nan 4.480 nan 0.000 0.227 8 M C 0.000 176.360 176.300 0.099 0.000 1.140 8 M CA 0.000 55.385 55.300 0.142 0.000 0.988 8 M CB 0.000 32.678 32.600 0.130 0.000 1.302 9 L N 0.719 121.986 121.223 0.073 0.000 4.467 9 L HA -0.364 3.976 4.340 0.000 0.000 0.053 9 L C 1.134 178.043 176.870 0.064 0.000 3.826 9 L CA 3.177 58.050 54.840 0.056 0.000 1.082 9 L CB -1.746 40.341 42.059 0.046 0.000 3.280 9 L HN 0.699 nan 8.230 nan 0.000 0.950 10 K N 0.308 120.744 120.400 0.060 0.000 2.520 10 K HA 0.112 4.433 4.320 0.000 0.000 0.197 10 K C 1.682 178.342 176.600 0.099 0.000 1.043 10 K CA 0.883 57.207 56.287 0.062 0.000 0.944 10 K CB -0.374 32.149 32.500 0.039 0.000 0.770 10 K HN 0.595 nan 8.250 nan 0.000 0.480 11 A N 1.255 124.154 122.820 0.130 0.000 2.070 11 A HA -0.076 4.244 4.320 0.000 0.000 0.220 11 A C 2.036 179.756 177.584 0.227 0.000 1.159 11 A CA 1.464 53.638 52.037 0.230 0.000 0.656 11 A CB -0.589 18.566 19.000 0.259 0.000 0.800 11 A HN 0.386 nan 8.150 nan 0.000 0.453 12 G N -0.769 108.106 108.800 0.125 0.000 3.332 12 G HA2 0.338 4.298 3.960 0.000 0.000 0.242 12 G HA3 0.338 4.298 3.960 0.000 0.000 0.242 12 G C 0.196 175.163 174.900 0.112 0.000 1.276 12 G CA 0.561 45.713 45.100 0.087 0.000 0.988 12 G HN 0.346 nan 8.290 nan 0.000 0.517 13 V N 1.195 121.191 119.914 0.137 0.000 2.778 13 V HA 0.279 4.399 4.120 0.000 0.000 0.356 13 V C 0.657 176.798 176.094 0.079 0.000 1.283 13 V CA -0.093 62.272 62.300 0.109 0.000 1.247 13 V CB -0.932 30.941 31.823 0.084 0.000 1.408 13 V HN 0.720 nan 8.190 nan 0.000 0.620 14 H N -0.895 118.081 119.070 -0.157 0.000 2.577 14 H HA -0.011 4.545 4.556 0.000 0.000 0.172 14 H C 0.955 175.834 175.328 -0.747 0.000 0.975 14 H CA 0.519 56.308 56.048 -0.433 0.000 0.772 14 H CB -0.236 29.397 29.762 -0.215 0.000 0.762 14 H HN 0.313 nan 8.280 nan 0.000 0.514 15 F N 2.626 122.159 119.950 -0.695 0.000 1.383 15 F HA -0.237 4.291 4.527 0.000 0.000 0.066 15 F C 1.195 176.859 175.800 -0.228 0.000 0.134 15 F CA 0.900 58.622 58.000 -0.462 0.000 0.284 15 F CB -1.587 37.314 39.000 -0.164 0.000 0.713 15 F HN 0.315 nan 8.300 nan 0.000 0.665 16 G N -1.035 108.095 108.800 0.551 0.000 2.486 16 G HA2 0.420 4.381 3.960 0.000 0.000 0.272 16 G HA3 0.420 4.381 3.960 0.000 0.000 0.272 16 G C -1.267 173.917 174.900 0.474 0.000 1.426 16 G CA 0.485 45.838 45.100 0.423 0.000 1.058 16 G HN 1.242 nan 8.290 nan 0.000 0.531 17 H N -3.696 115.529 119.070 0.257 0.000 2.894 17 H HA 0.388 4.944 4.556 0.000 0.000 0.282 17 H C -1.207 174.222 175.328 0.169 0.000 1.448 17 H CA -0.179 55.986 56.048 0.194 0.000 1.158 17 H CB 0.837 30.673 29.762 0.123 0.000 1.818 17 H HN 0.588 nan 8.280 nan 0.000 0.493 18 Q N 0.022 119.769 119.800 -0.088 0.000 3.135 18 Q HA -0.144 4.196 4.340 0.000 0.000 0.048 18 Q C 0.351 176.285 176.000 -0.109 0.000 1.656 18 Q CA 1.216 57.002 55.803 -0.028 0.000 0.292 18 Q CB -0.925 27.909 28.738 0.160 0.000 0.586 18 Q HN 0.854 nan 8.270 nan 0.000 0.322 19 T N 1.590 115.969 114.554 -0.292 0.000 5.474 19 T HA -0.011 4.339 4.350 0.000 0.000 0.228 19 T C 0.606 175.062 174.700 -0.406 0.000 0.839 19 T CA 1.019 62.898 62.100 -0.368 0.000 1.834 19 T CB 0.232 68.799 68.868 -0.501 0.000 1.181 19 T HN 0.446 nan 8.240 nan 0.000 0.263 20 R N 0.729 120.893 120.500 -0.560 0.000 3.585 20 R HA 0.207 4.547 4.340 0.000 0.000 0.324 20 R C -0.258 176.037 176.300 -0.008 0.000 1.372 20 R CA -0.050 55.854 56.100 -0.326 0.000 1.291 20 R CB -0.277 29.907 30.300 -0.193 0.000 1.470 20 R HN 0.604 nan 8.270 nan 0.000 0.633 21 Y N -0.855 119.524 120.300 0.132 0.000 2.638 21 Y HA -0.003 4.547 4.550 0.000 0.000 0.275 21 Y C 1.502 177.579 175.900 0.295 0.000 1.122 21 Y CA -1.253 56.956 58.100 0.181 0.000 1.266 21 Y CB -0.683 37.831 38.460 0.091 0.000 1.317 21 Y HN 0.251 nan 8.280 nan 0.000 0.501 22 W N 2.580 123.929 121.300 0.083 0.000 1.904 22 W HA -0.374 4.286 4.660 0.000 0.000 0.198 22 W C -0.178 176.409 176.519 0.113 0.000 0.789 22 W CA 0.902 58.304 57.345 0.095 0.000 1.692 22 W CB -1.389 28.108 29.460 0.061 0.000 1.429 22 W HN 0.412 nan 8.180 nan 0.000 0.681 23 N N 0.646 119.086 118.700 -0.433 0.000 2.929 23 N HA 0.149 4.889 4.740 0.000 0.000 0.245 23 N C -2.491 172.474 175.510 -0.910 0.000 1.081 23 N CA -0.560 52.061 53.050 -0.715 0.000 1.048 23 N CB 1.469 39.831 38.487 -0.208 0.000 1.629 23 N HN -0.150 nan 8.380 nan 0.000 0.598 24 P HA -0.146 nan 4.420 nan 0.000 0.221 24 P C 0.442 177.636 177.300 -0.177 0.000 1.141 24 P CA 1.274 63.961 63.100 -0.688 0.000 0.794 24 P CB 0.203 31.650 31.700 -0.422 0.000 0.764 25 K N -1.777 118.537 120.400 -0.144 0.000 2.305 25 K HA 0.106 4.426 4.320 0.000 0.000 0.199 25 K C 1.509 178.166 176.600 0.096 0.000 1.047 25 K CA 0.764 57.043 56.287 -0.013 0.000 0.976 25 K CB -0.096 32.406 32.500 0.003 0.000 0.765 25 K HN 0.122 nan 8.250 nan 0.000 0.474 26 M N 0.773 120.480 119.600 0.178 0.000 2.502 26 M HA 0.018 4.498 4.480 0.000 0.000 0.243 26 M C 1.687 178.139 176.300 0.253 0.000 1.130 26 M CA 0.660 56.182 55.300 0.370 0.000 1.055 26 M CB -0.097 32.758 32.600 0.425 0.000 1.457 26 M HN -0.024 nan 8.290 nan 0.000 0.488 27 K N 1.783 122.333 120.400 0.250 0.000 2.089 27 K HA -0.158 4.163 4.320 0.000 0.000 0.210 27 K C -1.179 175.356 176.600 -0.109 0.000 1.048 27 K CA 1.648 58.057 56.287 0.203 0.000 0.926 27 K CB -1.347 31.329 32.500 0.294 0.000 0.714 27 K HN 0.160 nan 8.250 nan 0.000 0.448 28 P HA -0.065 nan 4.420 nan 0.000 0.236 28 P C -0.103 176.751 177.300 -0.744 0.000 1.172 28 P CA 0.889 63.588 63.100 -0.669 0.000 0.759 28 P CB -0.130 31.015 31.700 -0.925 0.000 0.843 29 F N -2.994 117.006 119.950 0.083 0.000 2.838 29 F HA 0.313 4.840 4.527 0.000 0.000 0.329 29 F C 0.640 176.491 175.800 0.086 0.000 1.116 29 F CA -0.873 57.172 58.000 0.075 0.000 1.155 29 F CB -0.217 38.830 39.000 0.079 0.000 1.106 29 F HN -0.261 nan 8.300 nan 0.000 0.538 30 I N 0.609 121.269 120.570 0.151 0.000 2.331 30 I HA 0.138 4.308 4.170 0.000 0.000 0.292 30 I C 0.812 176.950 176.117 0.035 0.000 0.998 30 I CA -0.626 60.712 61.300 0.062 0.000 1.267 30 I CB 1.290 39.224 38.000 -0.110 0.000 1.386 30 I HN 0.013 nan 8.210 nan 0.000 0.476 31 F N 5.519 125.416 119.950 -0.088 0.000 2.044 31 F HA 0.296 4.823 4.527 0.000 0.000 0.287 31 F C 1.367 177.076 175.800 -0.152 0.000 1.155 31 F CA 1.285 59.231 58.000 -0.090 0.000 1.152 31 F CB -0.338 38.631 39.000 -0.052 0.000 1.013 31 F HN 0.392 nan 8.300 nan 0.000 0.478 32 G N -1.873 106.757 108.800 -0.283 0.000 3.195 32 G HA2 0.541 4.501 3.960 0.000 0.000 0.217 32 G HA3 0.541 4.501 3.960 0.000 0.000 0.217 32 G C -1.473 173.265 174.900 -0.270 0.000 1.166 32 G CA -0.256 44.598 45.100 -0.409 0.000 0.812 32 G HN 0.724 nan 8.290 nan 0.000 0.617 33 A N 0.133 122.859 122.820 -0.156 0.000 3.241 33 A HA 0.465 4.785 4.320 0.000 0.000 0.198 33 A C 0.327 177.887 177.584 -0.039 0.000 1.003 33 A CA -0.236 51.791 52.037 -0.017 0.000 1.134 33 A CB -0.405 18.672 19.000 0.128 0.000 1.289 33 A HN 0.904 nan 8.150 nan 0.000 0.623 34 R N 0.644 121.109 120.500 -0.058 0.000 2.679 34 R HA 0.316 4.656 4.340 0.000 0.000 0.268 34 R C 0.071 176.333 176.300 -0.063 0.000 1.044 34 R CA 0.658 56.719 56.100 -0.066 0.000 1.105 34 R CB -0.171 30.086 30.300 -0.071 0.000 0.989 34 R HN 0.416 nan 8.270 nan 0.000 0.447 35 N N 1.718 120.381 118.700 -0.061 0.000 2.671 35 N HA -0.225 4.515 4.740 0.000 0.000 0.261 35 N C -0.863 174.611 175.510 -0.059 0.000 1.053 35 N CA 0.978 53.993 53.050 -0.059 0.000 0.732 35 N CB -0.404 38.044 38.487 -0.064 0.000 0.887 35 N HN 0.835 nan 8.380 nan 0.000 0.546 36 K N -3.300 117.063 120.400 -0.060 0.000 3.086 36 K HA -0.240 4.080 4.320 0.000 0.000 0.288 36 K C -0.364 176.180 176.600 -0.093 0.000 1.127 36 K CA 1.266 57.508 56.287 -0.075 0.000 0.854 36 K CB -1.108 31.349 32.500 -0.072 0.000 1.213 36 K HN 0.285 nan 8.250 nan 0.000 0.456 37 V N 1.177 121.055 119.914 -0.061 0.000 2.577 37 V HA 0.287 4.408 4.120 0.000 0.000 0.303 37 V C -0.480 175.652 176.094 0.063 0.000 1.042 37 V CA -1.021 61.254 62.300 -0.041 0.000 0.872 37 V CB 1.259 33.056 31.823 -0.044 0.000 0.998 37 V HN 0.271 nan 8.190 nan 0.000 0.423 38 H N 6.085 125.113 119.070 -0.070 0.000 2.948 38 H HA 0.387 4.943 4.556 0.000 0.000 0.351 38 H C -0.112 175.252 175.328 0.060 0.000 1.079 38 H CA 0.262 56.288 56.048 -0.037 0.000 1.407 38 H CB 0.551 30.300 29.762 -0.022 0.000 1.373 38 H HN 0.453 nan 8.280 nan 0.000 0.605 39 I N 4.848 125.482 120.570 0.107 0.000 2.447 39 I HA 0.169 4.340 4.170 0.000 0.000 0.287 39 I C 0.489 176.721 176.117 0.192 0.000 1.023 39 I CA -0.665 60.742 61.300 0.180 0.000 1.083 39 I CB 0.935 39.038 38.000 0.173 0.000 1.245 39 I HN 0.449 nan 8.210 nan 0.000 0.434 40 I N 4.610 125.311 120.570 0.218 0.000 2.815 40 I HA -0.117 4.053 4.170 0.000 0.000 0.291 40 I C 1.072 177.287 176.117 0.164 0.000 1.209 40 I CA 0.246 61.665 61.300 0.198 0.000 1.431 40 I CB 0.089 38.206 38.000 0.196 0.000 1.351 40 I HN 0.538 nan 8.210 nan 0.000 0.585 41 N N 6.150 124.958 118.700 0.180 0.000 2.971 41 N HA 0.093 4.833 4.740 0.000 0.000 0.294 41 N C 0.959 176.466 175.510 -0.005 0.000 1.210 41 N CA 0.003 53.131 53.050 0.130 0.000 1.157 41 N CB -0.001 38.601 38.487 0.191 0.000 1.450 41 N HN 0.512 nan 8.380 nan 0.000 0.527 42 L N 0.509 121.674 121.223 -0.096 0.000 2.349 42 L HA -0.153 4.187 4.340 0.000 0.000 0.220 42 L C 1.566 178.357 176.870 -0.132 0.000 1.130 42 L CA 0.819 55.601 54.840 -0.098 0.000 0.791 42 L CB -0.429 41.556 42.059 -0.123 0.000 0.918 42 L HN 0.475 nan 8.230 nan 0.000 0.444 43 E N 0.941 121.037 120.200 -0.173 0.000 2.478 43 E HA -0.178 4.172 4.350 0.000 0.000 0.198 43 E C 1.504 178.062 176.600 -0.070 0.000 1.046 43 E CA 0.756 57.077 56.400 -0.131 0.000 0.870 43 E CB -0.003 29.612 29.700 -0.143 0.000 0.818 43 E HN 0.522 nan 8.360 nan 0.000 0.527 44 K N 0.056 120.421 120.400 -0.059 0.000 2.554 44 K HA 0.140 4.460 4.320 0.000 0.000 0.211 44 K C 1.089 177.621 176.600 -0.114 0.000 1.226 44 K CA 0.123 56.386 56.287 -0.041 0.000 1.025 44 K CB 0.674 33.201 32.500 0.044 0.000 1.021 44 K HN -0.146 nan 8.250 nan 0.000 0.600 45 T N 0.293 114.729 114.554 -0.197 0.000 2.896 45 T HA -0.101 4.249 4.350 0.000 0.000 0.263 45 T C 1.744 175.853 174.700 -0.984 0.000 1.050 45 T CA 1.378 63.239 62.100 -0.399 0.000 1.140 45 T CB 0.073 68.802 68.868 -0.231 0.000 0.877 45 T HN 0.178 nan 8.240 nan 0.000 0.457 46 V N 2.502 121.934 119.914 -0.804 0.000 2.343 46 V HA -0.040 4.080 4.120 0.000 0.000 0.247 46 V C -1.042 174.757 176.094 -0.491 0.000 1.051 46 V CA 1.450 63.238 62.300 -0.854 0.000 1.036 46 V CB -1.416 30.288 31.823 -0.198 0.000 0.654 46 V HN 0.292 nan 8.190 nan 0.000 0.451 47 P HA -0.091 nan 4.420 nan 0.000 0.223 47 P C 1.976 179.231 177.300 -0.075 0.000 1.144 47 P CA 1.540 64.579 63.100 -0.102 0.000 0.783 47 P CB -0.138 31.528 31.700 -0.057 0.000 0.771 48 M N -2.702 116.773 119.600 -0.209 0.000 2.193 48 M HA -0.035 4.445 4.480 0.000 0.000 0.265 48 M C 1.707 178.095 176.300 0.147 0.000 1.071 48 M CA 1.492 56.754 55.300 -0.065 0.000 1.140 48 M CB -1.496 31.002 32.600 -0.169 0.000 1.369 48 M HN -0.055 nan 8.290 nan 0.000 0.423 49 F N 1.864 121.858 119.950 0.073 0.000 2.120 49 F HA -0.205 4.322 4.527 0.000 0.000 0.300 49 F C 2.083 177.994 175.800 0.185 0.000 1.095 49 F CA 0.949 59.047 58.000 0.163 0.000 1.249 49 F CB -2.101 36.940 39.000 0.067 0.000 0.995 49 F HN 0.241 nan 8.300 nan 0.000 0.480 50 N N 0.697 119.575 118.700 0.298 0.000 1.997 50 N HA -0.191 4.549 4.740 0.000 0.000 0.198 50 N C 1.725 177.350 175.510 0.191 0.000 1.063 50 N CA 1.729 54.899 53.050 0.201 0.000 0.860 50 N CB -0.758 37.811 38.487 0.137 0.000 1.063 50 N HN 0.166 nan 8.380 nan 0.000 0.424 51 E N 0.345 120.675 120.200 0.216 0.000 2.187 51 E HA -0.209 4.141 4.350 0.000 0.000 0.199 51 E C 1.817 178.575 176.600 0.263 0.000 1.004 51 E CA 1.189 57.762 56.400 0.288 0.000 0.813 51 E CB -0.346 29.575 29.700 0.368 0.000 0.736 51 E HN 0.449 nan 8.360 nan 0.000 0.468 52 A N 0.792 123.759 122.820 0.246 0.000 1.854 52 A HA -0.110 4.210 4.320 0.000 0.000 0.214 52 A C 2.175 179.736 177.584 -0.039 0.000 1.192 52 A CA 0.852 52.944 52.037 0.092 0.000 0.611 52 A CB -0.430 18.804 19.000 0.391 0.000 0.832 52 A HN 0.136 nan 8.150 nan 0.000 0.442 53 L N -0.246 121.010 121.223 0.054 0.000 2.141 53 L HA -0.031 4.309 4.340 0.000 0.000 0.209 53 L C 2.882 179.703 176.870 -0.083 0.000 1.094 53 L CA 1.538 56.335 54.840 -0.071 0.000 0.763 53 L CB -1.306 40.753 42.059 -0.001 0.000 0.908 53 L HN 0.423 nan 8.230 nan 0.000 0.437 54 A N -0.488 122.328 122.820 -0.006 0.000 1.834 54 A HA -0.178 4.142 4.320 0.000 0.000 0.216 54 A C 2.080 179.648 177.584 -0.025 0.000 1.203 54 A CA 1.524 53.564 52.037 0.005 0.000 0.621 54 A CB -0.566 18.472 19.000 0.064 0.000 0.841 54 A HN 0.376 nan 8.150 nan 0.000 0.446 55 E N -0.443 119.752 120.200 -0.009 0.000 2.333 55 E HA -0.144 4.206 4.350 0.000 0.000 0.198 55 E C 1.798 178.335 176.600 -0.104 0.000 1.007 55 E CA 0.645 57.050 56.400 0.009 0.000 0.845 55 E CB -0.457 29.311 29.700 0.114 0.000 0.766 55 E HN 0.475 nan 8.360 nan 0.000 0.507 56 L N 2.459 123.522 121.223 -0.266 0.000 1.988 56 L HA -0.151 4.189 4.340 0.000 0.000 0.207 56 L C 2.040 178.745 176.870 -0.274 0.000 1.071 56 L CA 1.822 56.383 54.840 -0.466 0.000 0.744 56 L CB -0.734 40.971 42.059 -0.591 0.000 0.893 56 L HN 0.157 nan 8.230 nan 0.000 0.433 57 N N -0.332 118.251 118.700 -0.195 0.000 2.223 57 N HA -0.257 4.484 4.740 0.000 0.000 0.185 57 N C 1.797 177.258 175.510 -0.081 0.000 1.016 57 N CA 1.252 54.224 53.050 -0.130 0.000 0.863 57 N CB -0.361 38.064 38.487 -0.103 0.000 0.983 57 N HN 0.373 nan 8.380 nan 0.000 0.429 58 K N 1.330 121.692 120.400 -0.062 0.000 1.981 58 K HA -0.198 4.122 4.320 0.000 0.000 0.228 58 K C 2.041 178.631 176.600 -0.016 0.000 1.050 58 K CA 2.367 58.641 56.287 -0.022 0.000 1.001 58 K CB -0.457 32.046 32.500 0.006 0.000 0.738 58 K HN 0.337 nan 8.250 nan 0.000 0.447 59 I N -0.067 120.498 120.570 -0.010 0.000 2.916 59 I HA -0.026 4.145 4.170 0.000 0.000 0.267 59 I C 2.133 178.244 176.117 -0.010 0.000 1.263 59 I CA 1.286 62.589 61.300 0.005 0.000 1.471 59 I CB -0.782 37.237 38.000 0.032 0.000 1.089 59 I HN 0.130 nan 8.210 nan 0.000 0.468 60 A N 1.161 123.956 122.820 -0.043 0.000 2.119 60 A HA -0.092 4.228 4.320 0.000 0.000 0.217 60 A C 2.483 180.050 177.584 -0.028 0.000 1.153 60 A CA 1.374 53.385 52.037 -0.044 0.000 0.692 60 A CB -0.891 18.055 19.000 -0.089 0.000 0.799 60 A HN 0.601 nan 8.150 nan 0.000 0.458 61 S N 0.675 116.361 115.700 -0.024 0.000 2.368 61 S HA -0.163 4.308 4.470 0.000 0.000 0.225 61 S C 1.100 175.696 174.600 -0.007 0.000 1.030 61 S CA 1.025 59.215 58.200 -0.018 0.000 0.999 61 S CB -0.395 62.797 63.200 -0.013 0.000 0.844 61 S HN 0.538 nan 8.310 nan 0.000 0.459 62 R N 2.332 122.833 120.500 0.002 0.000 4.138 62 R HA 0.414 4.754 4.340 0.000 0.000 0.206 62 R C -0.102 176.210 176.300 0.021 0.000 1.667 62 R CA -0.172 55.934 56.100 0.010 0.000 1.481 62 R CB -0.998 29.310 30.300 0.013 0.000 1.388 62 R HN 0.330 nan 8.270 nan 0.000 0.776 63 K N 0.206 120.616 120.400 0.017 0.000 3.003 63 K HA -0.191 4.129 4.320 0.000 0.000 0.257 63 K C 0.318 176.959 176.600 0.069 0.000 0.958 63 K CA 0.885 57.193 56.287 0.034 0.000 0.707 63 K CB -1.570 30.958 32.500 0.048 0.000 1.279 63 K HN 0.861 nan 8.250 nan 0.000 0.479 64 G N 1.997 110.825 108.800 0.046 0.000 2.148 64 G HA2 -0.168 3.792 3.960 0.000 0.000 0.275 64 G HA3 -0.168 3.792 3.960 0.000 0.000 0.275 64 G C 0.089 175.077 174.900 0.146 0.000 0.979 64 G CA -0.055 45.083 45.100 0.064 0.000 1.154 64 G HN 0.245 nan 8.290 nan 0.000 0.377 65 K N 3.023 123.553 120.400 0.216 0.000 2.079 65 K HA 0.042 4.363 4.320 0.000 0.000 0.255 65 K C 0.345 177.156 176.600 0.351 0.000 1.114 65 K CA -0.043 56.505 56.287 0.435 0.000 1.056 65 K CB 0.284 32.888 32.500 0.172 0.000 1.176 65 K HN 0.324 nan 8.250 nan 0.000 0.353 66 I N 3.761 124.570 120.570 0.399 0.000 2.342 66 I HA 0.163 4.334 4.170 0.000 0.000 0.291 66 I C 0.274 176.705 176.117 0.522 0.000 1.010 66 I CA -0.551 60.935 61.300 0.311 0.000 1.308 66 I CB 0.645 38.760 38.000 0.193 0.000 1.400 66 I HN 0.407 nan 8.210 nan 0.000 0.488 67 L N 6.838 128.298 121.223 0.395 0.000 2.272 67 L HA 0.377 4.717 4.340 0.000 0.000 0.284 67 L C -0.606 176.548 176.870 0.474 0.000 1.045 67 L CA -0.586 54.535 54.840 0.468 0.000 0.842 67 L CB 0.529 42.784 42.059 0.326 0.000 1.224 67 L HN 0.304 nan 8.230 nan 0.000 0.430 68 F N 3.362 123.512 119.950 0.333 0.000 2.429 68 F HA 0.269 4.796 4.527 0.000 0.000 0.348 68 F C 0.432 176.445 175.800 0.355 0.000 1.109 68 F CA -0.317 57.893 58.000 0.350 0.000 1.232 68 F CB 1.080 40.269 39.000 0.316 0.000 1.157 68 F HN -0.005 nan 8.300 nan 0.000 0.564 69 V N 1.533 121.707 119.914 0.434 0.000 2.483 69 V HA 0.738 4.858 4.120 0.000 0.000 0.297 69 V C 0.141 176.407 176.094 0.285 0.000 1.027 69 V CA -0.767 61.749 62.300 0.361 0.000 0.855 69 V CB 1.514 33.476 31.823 0.232 0.000 0.995 69 V HN 0.911 nan 8.190 nan 0.000 0.424 70 G N 1.602 110.580 108.800 0.297 0.000 4.677 70 G HA2 0.194 4.155 3.960 0.000 0.000 0.225 70 G HA3 0.194 4.155 3.960 0.000 0.000 0.225 70 G C 0.500 175.524 174.900 0.207 0.000 0.876 70 G CA 0.243 45.477 45.100 0.224 0.000 0.652 70 G HN 0.572 nan 8.290 nan 0.000 0.481 71 T N 0.841 115.539 114.554 0.240 0.000 2.778 71 T HA -0.112 4.238 4.350 0.000 0.000 0.269 71 T C 1.595 176.409 174.700 0.191 0.000 1.050 71 T CA 1.336 63.562 62.100 0.210 0.000 1.137 71 T CB -0.177 68.819 68.868 0.214 0.000 0.860 71 T HN 0.741 nan 8.240 nan 0.000 0.468 72 K N 1.615 122.162 120.400 0.245 0.000 2.440 72 K HA 0.158 4.478 4.320 0.000 0.000 0.270 72 K C 1.266 177.884 176.600 0.030 0.000 0.980 72 K CA -0.412 55.933 56.287 0.097 0.000 0.953 72 K CB 0.707 33.190 32.500 -0.029 0.000 0.925 72 K HN -0.130 nan 8.250 nan 0.000 0.497 73 R N 2.672 123.170 120.500 -0.003 0.000 2.082 73 R HA -0.189 4.151 4.340 0.000 0.000 0.234 73 R C 2.133 178.428 176.300 -0.008 0.000 1.136 73 R CA 2.393 58.487 56.100 -0.010 0.000 0.935 73 R CB -1.284 29.013 30.300 -0.005 0.000 0.842 73 R HN 0.884 nan 8.270 nan 0.000 0.430 74 A N 0.313 123.128 122.820 -0.009 0.000 1.881 74 A HA -0.208 4.112 4.320 0.000 0.000 0.219 74 A C 2.424 180.007 177.584 -0.001 0.000 1.215 74 A CA 2.727 54.761 52.037 -0.005 0.000 0.648 74 A CB -1.408 17.586 19.000 -0.009 0.000 0.832 74 A HN 0.589 nan 8.150 nan 0.000 0.455 75 A N -1.887 120.939 122.820 0.010 0.000 2.072 75 A HA 0.167 4.487 4.320 0.000 0.000 0.216 75 A C 2.233 179.828 177.584 0.017 0.000 1.156 75 A CA 1.504 53.555 52.037 0.023 0.000 0.701 75 A CB -0.759 18.275 19.000 0.058 0.000 0.816 75 A HN 0.512 nan 8.150 nan 0.000 0.458 76 S N -0.049 115.659 115.700 0.013 0.000 2.414 76 S HA -0.315 4.155 4.470 0.000 0.000 0.238 76 S C 1.934 176.523 174.600 -0.019 0.000 1.055 76 S CA 2.163 60.361 58.200 -0.003 0.000 1.174 76 S CB -0.384 62.783 63.200 -0.055 0.000 1.087 76 S HN 0.726 nan 8.310 nan 0.000 0.428 77 E N -0.262 119.924 120.200 -0.023 0.000 2.401 77 E HA -0.085 4.265 4.350 0.000 0.000 0.199 77 E C 1.712 178.260 176.600 -0.086 0.000 1.023 77 E CA 0.812 57.189 56.400 -0.038 0.000 0.859 77 E CB -0.176 29.512 29.700 -0.020 0.000 0.780 77 E HN 0.557 nan 8.360 nan 0.000 0.523 78 A N -0.324 122.449 122.820 -0.080 0.000 1.920 78 A HA 0.018 4.338 4.320 0.000 0.000 0.209 78 A C 2.232 179.722 177.584 -0.158 0.000 1.229 78 A CA 0.360 52.337 52.037 -0.100 0.000 0.671 78 A CB -0.274 18.696 19.000 -0.050 0.000 0.886 78 A HN 0.157 nan 8.150 nan 0.000 0.461 79 V N 2.201 122.049 119.914 -0.110 0.000 2.317 79 V HA -0.407 3.714 4.120 0.000 0.000 0.251 79 V C 2.600 178.395 176.094 -0.498 0.000 1.065 79 V CA 2.684 64.919 62.300 -0.108 0.000 1.049 79 V CB -1.095 30.780 31.823 0.086 0.000 0.651 79 V HN 0.842 nan 8.190 nan 0.000 0.450 80 K N 0.326 120.223 120.400 -0.838 0.000 2.009 80 K HA -0.237 4.083 4.320 0.000 0.000 0.210 80 K C 1.735 177.756 176.600 -0.966 0.000 1.049 80 K CA 2.104 57.317 56.287 -1.790 0.000 0.929 80 K CB -0.706 31.108 32.500 -1.144 0.000 0.714 80 K HN 0.409 nan 8.250 nan 0.000 0.440 81 D N 1.671 121.758 120.400 -0.521 0.000 2.092 81 D HA -0.192 4.448 4.640 0.000 0.000 0.193 81 D C 2.160 178.249 176.300 -0.351 0.000 0.994 81 D CA 1.764 55.563 54.000 -0.335 0.000 0.828 81 D CB -0.498 40.167 40.800 -0.224 0.000 0.963 81 D HN 0.411 nan 8.370 nan 0.000 0.450 82 A N 1.753 124.342 122.820 -0.385 0.000 1.848 82 A HA -0.182 4.138 4.320 0.000 0.000 0.217 82 A C 2.441 179.621 177.584 -0.674 0.000 1.220 82 A CA 3.148 54.921 52.037 -0.439 0.000 0.645 82 A CB -1.230 17.550 19.000 -0.367 0.000 0.842 82 A HN 0.271 nan 8.150 nan 0.000 0.451 83 A N -1.144 120.999 122.820 -1.128 0.000 1.986 83 A HA -0.080 4.240 4.320 0.000 0.000 0.220 83 A C 2.014 179.356 177.584 -0.403 0.000 1.171 83 A CA 1.689 53.085 52.037 -1.070 0.000 0.640 83 A CB -0.583 17.954 19.000 -0.772 0.000 0.811 83 A HN 0.753 nan 8.150 nan 0.000 0.451 84 L N -0.211 120.854 121.223 -0.262 0.000 2.660 84 L HA 0.129 4.469 4.340 0.000 0.000 0.238 84 L C 0.839 177.604 176.870 -0.174 0.000 1.161 84 L CA 0.390 55.152 54.840 -0.129 0.000 0.937 84 L CB 0.034 42.068 42.059 -0.042 0.000 1.122 84 L HN 0.184 nan 8.230 nan 0.000 0.435 85 S N -1.127 114.437 115.700 -0.226 0.000 2.574 85 S HA 0.233 4.703 4.470 0.000 0.000 0.242 85 S C -0.134 174.369 174.600 -0.162 0.000 0.982 85 S CA -0.103 57.989 58.200 -0.180 0.000 0.977 85 S CB -0.104 62.984 63.200 -0.187 0.000 0.814 85 S HN 0.593 nan 8.310 nan 0.000 0.464 86 C N -0.452 118.740 119.300 -0.180 0.000 3.179 86 C HA 0.122 4.582 4.460 0.000 0.000 0.301 86 C C -0.857 173.997 174.990 -0.227 0.000 1.351 86 C CA -0.604 58.316 59.018 -0.163 0.000 1.143 86 C CB -0.103 27.557 27.740 -0.133 0.000 1.493 86 C HN 0.323 nan 8.230 nan 0.000 0.406 87 D N 1.138 121.416 120.400 -0.203 0.000 2.826 87 D HA 0.267 4.908 4.640 0.000 0.000 0.247 87 D C 0.076 176.107 176.300 -0.449 0.000 1.238 87 D CA 0.717 54.546 54.000 -0.286 0.000 0.894 87 D CB -0.082 40.651 40.800 -0.113 0.000 1.100 87 D HN 0.407 nan 8.370 nan 0.000 0.453 88 Q N -0.416 119.093 119.800 -0.485 0.000 2.241 88 Q HA 0.632 4.972 4.340 0.000 0.000 0.262 88 Q C -0.839 174.766 176.000 -0.658 0.000 1.014 88 Q CA -0.635 54.968 55.803 -0.333 0.000 0.885 88 Q CB 1.568 30.260 28.738 -0.077 0.000 1.311 88 Q HN 0.082 nan 8.270 nan 0.000 0.461 89 F N 0.660 120.717 119.950 0.178 0.000 2.576 89 F HA 0.653 5.180 4.527 0.000 0.000 0.313 89 F C -0.675 175.287 175.800 0.269 0.000 1.078 89 F CA -1.105 56.963 58.000 0.114 0.000 0.921 89 F CB 1.207 40.237 39.000 0.050 0.000 1.232 89 F HN 0.512 nan 8.300 nan 0.000 0.459 90 F N -0.737 119.373 119.950 0.266 0.000 2.640 90 F HA 0.969 5.496 4.527 0.000 0.000 0.324 90 F C -1.529 174.419 175.800 0.247 0.000 1.077 90 F CA -1.707 56.454 58.000 0.269 0.000 0.965 90 F CB 1.672 40.733 39.000 0.102 0.000 1.351 90 F HN 0.181 nan 8.300 nan 0.000 0.487 91 V N 2.455 122.660 119.914 0.485 0.000 2.610 91 V HA 0.241 4.361 4.120 0.000 0.000 0.288 91 V C -1.004 175.360 176.094 0.450 0.000 1.055 91 V CA -0.750 61.754 62.300 0.340 0.000 0.902 91 V CB 1.341 33.309 31.823 0.242 0.000 1.030 91 V HN 0.924 nan 8.190 nan 0.000 0.448 92 N N 1.422 120.406 118.700 0.475 0.000 2.194 92 N HA 0.153 4.893 4.740 0.000 0.000 0.231 92 N C -0.210 175.382 175.510 0.137 0.000 1.247 92 N CA -0.311 52.930 53.050 0.319 0.000 0.884 92 N CB 0.342 38.989 38.487 0.265 0.000 1.146 92 N HN 0.685 nan 8.380 nan 0.000 0.516 93 H N 2.284 121.462 119.070 0.179 0.000 2.792 93 H HA 0.339 4.895 4.556 0.000 0.000 0.298 93 H C -0.179 175.208 175.328 0.099 0.000 1.042 93 H CA -0.682 55.441 56.048 0.125 0.000 1.300 93 H CB 1.049 30.867 29.762 0.092 0.000 1.431 93 H HN 0.065 nan 8.280 nan 0.000 0.496 94 R N 1.652 122.256 120.500 0.172 0.000 2.345 94 R HA -0.240 4.100 4.340 0.000 0.000 0.283 94 R C -1.062 175.331 176.300 0.155 0.000 1.032 94 R CA 0.136 56.323 56.100 0.144 0.000 0.946 94 R CB -1.625 28.741 30.300 0.109 0.000 2.534 94 R HN 0.734 nan 8.270 nan 0.000 0.523 95 W N 5.029 126.338 121.300 0.016 0.000 2.812 95 W HA 0.047 4.707 4.660 0.000 0.000 0.366 95 W C 0.751 177.267 176.519 -0.005 0.000 1.373 95 W CA 0.091 57.441 57.345 0.008 0.000 1.374 95 W CB 0.241 29.684 29.460 -0.028 0.000 1.500 95 W HN 0.469 nan 8.180 nan 0.000 0.568 96 L N 4.419 125.551 121.223 -0.152 0.000 2.517 96 L HA -0.023 4.317 4.340 0.000 0.000 0.294 96 L C 1.314 178.198 176.870 0.022 0.000 1.264 96 L CA 0.869 55.648 54.840 -0.101 0.000 0.839 96 L CB -0.518 41.417 42.059 -0.207 0.000 1.098 96 L HN 0.593 nan 8.230 nan 0.000 0.525 97 G N 0.444 109.278 108.800 0.057 0.000 2.639 97 G HA2 0.439 4.399 3.960 0.000 0.000 0.312 97 G HA3 0.439 4.399 3.960 0.000 0.000 0.312 97 G C 0.762 175.718 174.900 0.094 0.000 0.911 97 G CA 0.386 45.560 45.100 0.123 0.000 1.410 97 G HN 1.132 nan 8.290 nan 0.000 0.469 98 G N 2.740 111.639 108.800 0.165 0.000 2.168 98 G HA2 -0.268 3.692 3.960 0.000 0.000 0.197 98 G HA3 -0.268 3.692 3.960 0.000 0.000 0.197 98 G C 1.310 176.241 174.900 0.053 0.000 0.997 98 G CA 0.453 45.630 45.100 0.129 0.000 0.658 98 G HN 1.021 nan 8.290 nan 0.000 0.513 99 M N -1.292 118.233 119.600 -0.124 0.000 2.435 99 M HA 0.299 4.779 4.480 0.000 0.000 0.262 99 M C 2.052 178.375 176.300 0.038 0.000 1.065 99 M CA 1.690 56.883 55.300 -0.179 0.000 1.076 99 M CB -0.280 32.028 32.600 -0.488 0.000 1.403 99 M HN 0.179 nan 8.290 nan 0.000 0.454 100 L N -0.312 120.988 121.223 0.129 0.000 2.347 100 L HA 0.107 4.447 4.340 0.000 0.000 0.196 100 L C 2.748 179.750 176.870 0.219 0.000 1.072 100 L CA 1.609 56.596 54.840 0.245 0.000 0.817 100 L CB -0.482 41.852 42.059 0.458 0.000 1.029 100 L HN 0.422 nan 8.230 nan 0.000 0.478 101 T N -1.203 113.480 114.554 0.215 0.000 2.770 101 T HA -0.125 4.225 4.350 0.000 0.000 0.258 101 T C 1.358 176.151 174.700 0.156 0.000 1.039 101 T CA 1.099 63.293 62.100 0.158 0.000 1.143 101 T CB -0.204 68.743 68.868 0.132 0.000 0.866 101 T HN 0.166 nan 8.240 nan 0.000 0.428 102 N N 0.274 119.055 118.700 0.136 0.000 2.484 102 N HA 0.064 4.804 4.740 0.000 0.000 0.245 102 N C 0.652 176.220 175.510 0.097 0.000 1.184 102 N CA -0.230 52.876 53.050 0.094 0.000 0.884 102 N CB -0.868 37.648 38.487 0.048 0.000 1.182 102 N HN 0.597 nan 8.380 nan 0.000 0.493 103 W N 1.695 122.980 121.300 -0.025 0.000 2.321 103 W HA -0.255 4.405 4.660 0.000 0.000 0.306 103 W C 1.919 178.412 176.519 -0.045 0.000 1.217 103 W CA 2.247 59.563 57.345 -0.048 0.000 1.257 103 W CB -0.009 29.424 29.460 -0.045 0.000 1.145 103 W HN 0.283 nan 8.180 nan 0.000 0.509 104 K N -1.641 118.830 120.400 0.118 0.000 2.228 104 K HA -0.192 4.128 4.320 0.000 0.000 0.205 104 K C 1.532 178.022 176.600 -0.184 0.000 1.045 104 K CA 2.097 58.361 56.287 -0.038 0.000 0.931 104 K CB -0.869 31.673 32.500 0.071 0.000 0.727 104 K HN 0.132 nan 8.250 nan 0.000 0.458 105 T N 0.327 114.789 114.554 -0.154 0.000 3.056 105 T HA 0.076 4.426 4.350 0.000 0.000 0.241 105 T C 1.935 176.509 174.700 -0.209 0.000 1.006 105 T CA 0.382 62.391 62.100 -0.152 0.000 1.115 105 T CB 0.132 68.952 68.868 -0.080 0.000 0.939 105 T HN 0.001 nan 8.240 nan 0.000 0.462 106 V N 3.576 123.355 119.914 -0.224 0.000 2.469 106 V HA -0.228 3.892 4.120 0.000 0.000 0.251 106 V C 2.669 178.555 176.094 -0.346 0.000 1.064 106 V CA 1.944 64.101 62.300 -0.239 0.000 1.066 106 V CB -0.819 30.886 31.823 -0.196 0.000 0.667 106 V HN 0.537 nan 8.190 nan 0.000 0.461 107 R N 0.296 120.441 120.500 -0.592 0.000 2.120 107 R HA -0.195 4.145 4.340 0.000 0.000 0.234 107 R C 2.043 178.104 176.300 -0.399 0.000 1.123 107 R CA 1.331 57.026 56.100 -0.674 0.000 0.975 107 R CB -0.602 28.929 30.300 -1.280 0.000 0.866 107 R HN 0.379 nan 8.270 nan 0.000 0.446 108 Q N 1.269 120.875 119.800 -0.324 0.000 2.152 108 Q HA -0.104 4.236 4.340 0.000 0.000 0.206 108 Q C 2.176 178.079 176.000 -0.163 0.000 0.985 108 Q CA 2.063 57.740 55.803 -0.210 0.000 0.863 108 Q CB -0.343 28.297 28.738 -0.163 0.000 0.904 108 Q HN 0.433 nan 8.270 nan 0.000 0.422 109 S N 0.593 116.194 115.700 -0.164 0.000 2.387 109 S HA -0.007 4.463 4.470 0.000 0.000 0.226 109 S C 2.064 176.590 174.600 -0.123 0.000 1.026 109 S CA 0.557 58.683 58.200 -0.125 0.000 0.972 109 S CB -0.165 62.964 63.200 -0.118 0.000 0.814 109 S HN 0.310 nan 8.310 nan 0.000 0.477 110 I N 1.821 122.298 120.570 -0.156 0.000 2.208 110 I HA -0.239 3.931 4.170 0.000 0.000 0.245 110 I C 2.708 178.762 176.117 -0.106 0.000 1.097 110 I CA 1.192 62.413 61.300 -0.133 0.000 1.363 110 I CB -0.350 37.557 38.000 -0.155 0.000 1.051 110 I HN 0.222 nan 8.210 nan 0.000 0.413 111 K N 1.596 121.926 120.400 -0.117 0.000 2.032 111 K HA -0.259 4.061 4.320 0.000 0.000 0.209 111 K C 2.278 178.836 176.600 -0.070 0.000 1.048 111 K CA 1.818 58.052 56.287 -0.089 0.000 0.927 111 K CB -0.274 32.168 32.500 -0.096 0.000 0.712 111 K HN 0.070 nan 8.250 nan 0.000 0.441 112 R N 1.568 122.025 120.500 -0.072 0.000 2.117 112 R HA -0.119 4.221 4.340 0.000 0.000 0.243 112 R C 2.462 178.732 176.300 -0.050 0.000 1.143 112 R CA 1.633 57.701 56.100 -0.054 0.000 0.968 112 R CB -0.870 29.399 30.300 -0.052 0.000 0.863 112 R HN 0.404 nan 8.270 nan 0.000 0.444 113 L N -0.009 121.178 121.223 -0.061 0.000 2.017 113 L HA -0.173 4.167 4.340 0.000 0.000 0.208 113 L C 1.851 178.685 176.870 -0.060 0.000 1.073 113 L CA 1.650 56.454 54.840 -0.060 0.000 0.745 113 L CB -0.360 41.658 42.059 -0.069 0.000 0.894 113 L HN 0.075 nan 8.230 nan 0.000 0.432 114 K N 0.815 121.180 120.400 -0.058 0.000 1.978 114 K HA -0.237 4.083 4.320 0.000 0.000 0.214 114 K C 1.816 178.384 176.600 -0.054 0.000 1.049 114 K CA 2.132 58.388 56.287 -0.052 0.000 0.939 114 K CB -1.032 31.441 32.500 -0.044 0.000 0.721 114 K HN 0.697 nan 8.250 nan 0.000 0.441 115 D N 0.430 120.802 120.400 -0.047 0.000 2.315 115 D HA -0.170 4.470 4.640 0.000 0.000 0.211 115 D C 1.836 178.108 176.300 -0.048 0.000 0.977 115 D CA 0.947 54.923 54.000 -0.041 0.000 0.894 115 D CB -0.310 40.472 40.800 -0.031 0.000 0.910 115 D HN 0.171 nan 8.370 nan 0.000 0.490 116 L N -0.323 120.866 121.223 -0.056 0.000 2.209 116 L HA 0.048 4.388 4.340 0.000 0.000 0.207 116 L C 2.353 179.134 176.870 -0.148 0.000 1.094 116 L CA 0.739 55.537 54.840 -0.071 0.000 0.790 116 L CB -0.226 41.806 42.059 -0.044 0.000 0.932 116 L HN 0.042 nan 8.230 nan 0.000 0.447 117 E N -0.374 119.750 120.200 -0.126 0.000 2.150 117 E HA -0.190 4.160 4.350 0.000 0.000 0.193 117 E C 2.057 178.559 176.600 -0.163 0.000 0.985 117 E CA 1.706 58.016 56.400 -0.150 0.000 0.814 117 E CB -0.031 29.610 29.700 -0.100 0.000 0.752 117 E HN 0.548 nan 8.360 nan 0.000 0.466 118 T N -0.658 113.823 114.554 -0.122 0.000 2.915 118 T HA -0.151 4.199 4.350 0.000 0.000 0.269 118 T C 1.733 176.356 174.700 -0.128 0.000 1.071 118 T CA 0.525 62.566 62.100 -0.099 0.000 1.132 118 T CB 0.037 68.869 68.868 -0.060 0.000 0.878 118 T HN -0.053 nan 8.240 nan 0.000 0.479 119 Q N 2.274 121.967 119.800 -0.178 0.000 1.715 119 Q HA -0.125 4.215 4.340 0.000 0.000 0.372 119 Q C 2.922 178.694 176.000 -0.380 0.000 0.998 119 Q CA 2.144 57.820 55.803 -0.212 0.000 0.894 119 Q CB -1.372 27.209 28.738 -0.262 0.000 0.947 119 Q HN 0.760 nan 8.270 nan 0.000 0.407 120 S N 1.284 116.379 115.700 -1.008 0.000 2.409 120 S HA -0.311 4.159 4.470 0.000 0.000 0.237 120 S C 1.866 176.306 174.600 -0.268 0.000 1.060 120 S CA 1.855 59.563 58.200 -0.820 0.000 1.052 120 S CB -0.531 62.157 63.200 -0.854 0.000 0.871 120 S HN 0.382 nan 8.310 nan 0.000 0.465 121 Q N 2.874 122.534 119.800 -0.233 0.000 1.998 121 Q HA -0.222 4.119 4.340 0.000 0.000 0.209 121 Q C 0.624 176.585 176.000 -0.065 0.000 1.002 121 Q CA 2.363 58.094 55.803 -0.120 0.000 0.858 121 Q CB -0.698 27.977 28.738 -0.106 0.000 0.932 121 Q HN 0.869 nan 8.270 nan 0.000 0.416 122 D N -2.387 117.983 120.400 -0.050 0.000 2.564 122 D HA 0.254 4.894 4.640 0.000 0.000 0.273 122 D C 0.600 176.913 176.300 0.022 0.000 1.192 122 D CA 0.005 53.998 54.000 -0.012 0.000 1.080 122 D CB -0.383 40.411 40.800 -0.009 0.000 1.160 122 D HN 0.171 nan 8.370 nan 0.000 0.607 123 G N -1.573 107.246 108.800 0.031 0.000 3.375 123 G HA2 0.118 4.078 3.960 0.000 0.000 0.247 123 G HA3 0.118 4.078 3.960 0.000 0.000 0.247 123 G C 0.459 175.400 174.900 0.069 0.000 1.343 123 G CA 0.055 45.186 45.100 0.052 0.000 1.368 123 G HN 0.464 nan 8.290 nan 0.000 0.549 124 T N -0.949 113.659 114.554 0.090 0.000 3.269 124 T HA 0.334 4.684 4.350 0.000 0.000 0.269 124 T C 0.432 175.265 174.700 0.221 0.000 0.993 124 T CA -0.430 61.734 62.100 0.106 0.000 0.909 124 T CB -0.213 68.696 68.868 0.068 0.000 1.115 124 T HN 0.193 nan 8.240 nan 0.000 0.543 125 F N 1.236 121.182 119.950 -0.008 0.000 2.640 125 F HA 0.226 4.753 4.527 0.000 0.000 0.285 125 F C 1.604 177.400 175.800 -0.007 0.000 1.031 125 F CA 0.167 58.162 58.000 -0.008 0.000 1.240 125 F CB 0.275 39.271 39.000 -0.008 0.000 1.011 125 F HN 0.316 nan 8.300 nan 0.000 0.656 126 D N 0.916 121.369 120.400 0.089 0.000 2.311 126 D HA -0.194 4.446 4.640 0.000 0.000 0.212 126 D C 0.393 176.666 176.300 -0.046 0.000 0.972 126 D CA 0.526 54.522 54.000 -0.007 0.000 0.887 126 D CB -0.965 39.849 40.800 0.025 0.000 0.915 126 D HN 0.179 nan 8.370 nan 0.000 0.497 127 K N 1.782 122.167 120.400 -0.025 0.000 2.511 127 K HA 0.105 4.425 4.320 0.000 0.000 0.277 127 K C 0.676 177.237 176.600 -0.066 0.000 1.025 127 K CA -0.338 55.930 56.287 -0.031 0.000 1.112 127 K CB 0.140 32.635 32.500 -0.008 0.000 0.859 127 K HN 0.219 nan 8.250 nan 0.000 0.485 128 L N 0.797 121.991 121.223 -0.049 0.000 0.588 128 L HA -0.209 4.131 4.340 0.000 0.000 0.356 128 L C 0.094 176.922 176.870 -0.070 0.000 0.998 128 L CA 1.557 56.364 54.840 -0.054 0.000 1.223 128 L CB -1.385 40.641 42.059 -0.055 0.000 0.010 128 L HN 1.304 nan 8.230 nan 0.000 0.092 129 T N 2.094 116.614 114.554 -0.058 0.000 2.709 129 T HA 0.024 4.374 4.350 0.000 0.000 0.345 129 T C 1.514 176.163 174.700 -0.085 0.000 1.086 129 T CA 0.616 62.680 62.100 -0.060 0.000 1.084 129 T CB 0.212 69.053 68.868 -0.044 0.000 1.000 129 T HN 0.680 nan 8.240 nan 0.000 0.549 130 K N 0.541 120.893 120.400 -0.079 0.000 2.589 130 K HA -0.142 4.178 4.320 0.000 0.000 0.195 130 K C 1.769 178.313 176.600 -0.093 0.000 1.042 130 K CA 1.022 57.251 56.287 -0.096 0.000 0.940 130 K CB -0.399 32.062 32.500 -0.065 0.000 0.776 130 K HN 0.637 nan 8.250 nan 0.000 0.487 131 K N 2.138 122.492 120.400 -0.077 0.000 1.965 131 K HA -0.149 4.171 4.320 0.000 0.000 0.218 131 K C 1.914 178.466 176.600 -0.079 0.000 1.048 131 K CA 1.591 57.840 56.287 -0.064 0.000 0.960 131 K CB -0.075 32.395 32.500 -0.050 0.000 0.732 131 K HN -0.051 nan 8.250 nan 0.000 0.444 132 E N -0.062 120.083 120.200 -0.091 0.000 2.158 132 E HA 0.001 4.351 4.350 0.000 0.000 0.191 132 E C 1.904 178.400 176.600 -0.173 0.000 0.982 132 E CA 0.916 57.257 56.400 -0.099 0.000 0.823 132 E CB -0.230 29.422 29.700 -0.080 0.000 0.766 132 E HN 0.415 nan 8.360 nan 0.000 0.468 133 A N 1.640 124.310 122.820 -0.250 0.000 1.849 133 A HA -0.220 4.100 4.320 0.000 0.000 0.217 133 A C 2.273 179.590 177.584 -0.444 0.000 1.202 133 A CA 1.798 53.540 52.037 -0.491 0.000 0.629 133 A CB -0.902 17.843 19.000 -0.424 0.000 0.834 133 A HN 0.290 nan 8.150 nan 0.000 0.447 134 L N -0.896 120.188 121.223 -0.231 0.000 2.042 134 L HA -0.178 4.162 4.340 0.000 0.000 0.210 134 L C 2.418 179.250 176.870 -0.063 0.000 1.076 134 L CA 2.175 56.946 54.840 -0.115 0.000 0.749 134 L CB -0.509 41.510 42.059 -0.067 0.000 0.893 134 L HN 0.389 nan 8.230 nan 0.000 0.432 135 M N -0.579 118.980 119.600 -0.069 0.000 2.089 135 M HA -0.285 4.195 4.480 0.000 0.000 0.257 135 M C 2.559 178.860 176.300 0.002 0.000 1.071 135 M CA 2.091 57.373 55.300 -0.030 0.000 1.096 135 M CB -0.898 31.680 32.600 -0.037 0.000 1.330 135 M HN 0.391 nan 8.290 nan 0.000 0.403 136 R N -0.670 119.828 120.500 -0.002 0.000 2.115 136 R HA -0.093 4.247 4.340 0.000 0.000 0.226 136 R C 1.939 178.377 176.300 0.231 0.000 1.100 136 R CA 1.682 57.849 56.100 0.111 0.000 0.980 136 R CB -0.033 30.373 30.300 0.176 0.000 0.875 136 R HN 0.331 nan 8.270 nan 0.000 0.445 137 T N 0.648 115.347 114.554 0.242 0.000 2.614 137 T HA -0.183 4.167 4.350 0.000 0.000 0.263 137 T C 1.665 176.453 174.700 0.147 0.000 1.055 137 T CA 1.595 63.891 62.100 0.327 0.000 1.162 137 T CB -0.376 68.633 68.868 0.235 0.000 0.863 137 T HN 0.218 nan 8.240 nan 0.000 0.414 138 R N 1.416 121.966 120.500 0.083 0.000 2.134 138 R HA -0.207 4.133 4.340 0.000 0.000 0.248 138 R C 2.238 178.563 176.300 0.041 0.000 1.143 138 R CA 2.365 58.494 56.100 0.049 0.000 0.957 138 R CB -0.704 29.614 30.300 0.030 0.000 0.867 138 R HN 0.626 nan 8.270 nan 0.000 0.441 139 E N -0.533 119.694 120.200 0.045 0.000 2.065 139 E HA -0.240 4.110 4.350 0.000 0.000 0.201 139 E C 1.830 178.438 176.600 0.013 0.000 1.016 139 E CA 1.919 58.335 56.400 0.026 0.000 0.818 139 E CB -0.236 29.483 29.700 0.032 0.000 0.749 139 E HN 0.356 nan 8.360 nan 0.000 0.453 140 L N 1.261 122.498 121.223 0.024 0.000 2.079 140 L HA -0.209 4.131 4.340 0.000 0.000 0.210 140 L C 2.219 179.079 176.870 -0.018 0.000 1.081 140 L CA 1.774 56.609 54.840 -0.009 0.000 0.752 140 L CB -0.495 41.551 42.059 -0.022 0.000 0.896 140 L HN 0.204 nan 8.230 nan 0.000 0.433 141 E N -0.467 119.734 120.200 0.001 0.000 2.012 141 E HA -0.290 4.060 4.350 0.000 0.000 0.211 141 E C 2.141 178.723 176.600 -0.029 0.000 1.029 141 E CA 1.319 57.715 56.400 -0.006 0.000 0.867 141 E CB -0.320 29.388 29.700 0.014 0.000 0.790 141 E HN 0.169 nan 8.360 nan 0.000 0.482 142 K N 1.163 121.553 120.400 -0.016 0.000 2.020 142 K HA -0.146 4.174 4.320 0.000 0.000 0.212 142 K C 2.270 178.838 176.600 -0.055 0.000 1.050 142 K CA 1.199 57.471 56.287 -0.024 0.000 0.929 142 K CB -0.784 31.715 32.500 -0.002 0.000 0.714 142 K HN 0.177 nan 8.250 nan 0.000 0.443 143 L N 0.598 121.792 121.223 -0.048 0.000 2.129 143 L HA -0.223 4.117 4.340 0.000 0.000 0.212 143 L C 2.198 179.016 176.870 -0.088 0.000 1.087 143 L CA 1.393 56.194 54.840 -0.064 0.000 0.757 143 L CB -0.307 41.719 42.059 -0.054 0.000 0.896 143 L HN 0.171 nan 8.230 nan 0.000 0.434 144 E N -0.016 120.130 120.200 -0.089 0.000 2.358 144 E HA -0.097 4.253 4.350 0.000 0.000 0.195 144 E C 1.676 178.179 176.600 -0.161 0.000 1.010 144 E CA 0.733 57.072 56.400 -0.102 0.000 0.856 144 E CB 0.000 29.655 29.700 -0.075 0.000 0.795 144 E HN 0.554 nan 8.360 nan 0.000 0.504 145 N N -1.143 117.422 118.700 -0.226 0.000 2.220 145 N HA -0.077 4.663 4.740 0.000 0.000 0.182 145 N C 1.579 176.893 175.510 -0.327 0.000 1.023 145 N CA 1.168 53.908 53.050 -0.516 0.000 0.856 145 N CB 0.081 38.272 38.487 -0.493 0.000 0.997 145 N HN 0.077 nan 8.380 nan 0.000 0.429 146 S N 0.432 116.052 115.700 -0.133 0.000 2.456 146 S HA 0.172 4.642 4.470 0.000 0.000 0.224 146 S C 1.546 176.077 174.600 -0.115 0.000 1.035 146 S CA 0.266 58.431 58.200 -0.059 0.000 0.940 146 S CB -0.017 63.161 63.200 -0.037 0.000 0.799 146 S HN 0.160 nan 8.310 nan 0.000 0.508 147 L N 0.994 122.142 121.223 -0.125 0.000 2.858 147 L HA 0.424 4.764 4.340 0.000 0.000 0.251 147 L C 2.200 178.990 176.870 -0.133 0.000 1.149 147 L CA 0.182 54.941 54.840 -0.134 0.000 0.955 147 L CB -0.134 41.853 42.059 -0.120 0.000 1.289 147 L HN 0.418 nan 8.230 nan 0.000 0.542 148 G N 0.725 109.440 108.800 -0.142 0.000 2.556 148 G HA2 -0.181 3.779 3.960 0.000 0.000 0.215 148 G HA3 -0.181 3.779 3.960 0.000 0.000 0.215 148 G C 1.448 176.231 174.900 -0.196 0.000 1.258 148 G CA 0.708 45.729 45.100 -0.132 0.000 0.811 148 G HN 0.385 nan 8.290 nan 0.000 0.557 149 G N -0.144 108.428 108.800 -0.380 0.000 2.687 149 G HA2 0.045 4.005 3.960 0.000 0.000 0.209 149 G HA3 0.045 4.005 3.960 0.000 0.000 0.209 149 G C 1.208 175.797 174.900 -0.517 0.000 1.146 149 G CA 0.736 45.316 45.100 -0.867 0.000 0.787 149 G HN 0.499 nan 8.290 nan 0.000 0.532 150 I N -1.113 119.308 120.570 -0.248 0.000 4.655 150 I HA 0.157 4.327 4.170 0.000 0.000 0.333 150 I C 2.394 178.481 176.117 -0.050 0.000 1.312 150 I CA 0.207 61.443 61.300 -0.108 0.000 1.270 150 I CB 0.085 38.005 38.000 -0.134 0.000 1.318 150 I HN 0.189 nan 8.210 nan 0.000 0.456 151 K N 0.158 120.518 120.400 -0.066 0.000 2.144 151 K HA -0.189 4.131 4.320 0.000 0.000 0.209 151 K C -0.144 176.461 176.600 0.008 0.000 1.047 151 K CA 1.525 57.786 56.287 -0.042 0.000 0.927 151 K CB -0.442 32.027 32.500 -0.051 0.000 0.716 151 K HN 0.235 nan 8.250 nan 0.000 0.454 152 D N 1.191 121.622 120.400 0.051 0.000 2.485 152 D HA 0.198 4.838 4.640 0.000 0.000 0.221 152 D C -0.669 175.712 176.300 0.135 0.000 1.112 152 D CA 0.136 54.197 54.000 0.103 0.000 0.911 152 D CB 0.977 41.850 40.800 0.122 0.000 1.019 152 D HN 0.259 nan 8.370 nan 0.000 0.516 153 M N 1.739 121.359 119.600 0.033 0.000 2.883 153 M HA 0.148 4.628 4.480 0.000 0.000 0.230 153 M C -0.881 175.404 176.300 -0.025 0.000 1.124 153 M CA -0.360 54.836 55.300 -0.174 0.000 0.766 153 M CB 0.676 32.943 32.600 -0.555 0.000 3.145 153 M HN 0.278 nan 8.290 nan 0.000 0.372 154 G N 2.227 111.051 108.800 0.040 0.000 2.661 154 G HA2 0.493 4.453 3.960 0.000 0.000 0.292 154 G HA3 0.493 4.453 3.960 0.000 0.000 0.292 154 G C 0.424 175.217 174.900 -0.178 0.000 0.781 154 G CA 0.851 46.027 45.100 0.126 0.000 1.860 154 G HN 1.126 nan 8.290 nan 0.000 0.512 155 G N 0.590 108.986 108.800 -0.673 0.000 2.406 155 G HA2 0.167 4.127 3.960 0.000 0.000 0.680 155 G HA3 0.167 4.127 3.960 0.000 0.000 0.680 155 G C -0.588 173.779 174.900 -0.889 0.000 1.338 155 G CA -1.204 43.318 45.100 -0.963 0.000 0.941 155 G HN 0.635 nan 8.290 nan 0.000 0.633 156 L N 2.256 123.043 121.223 -0.726 0.000 2.461 156 L HA 0.405 4.745 4.340 0.000 0.000 0.272 156 L C -0.962 175.729 176.870 -0.297 0.000 1.197 156 L CA -0.817 53.743 54.840 -0.465 0.000 0.836 156 L CB 0.014 41.898 42.059 -0.293 0.000 1.105 156 L HN 0.531 nan 8.230 nan 0.000 0.477 157 P HA 0.080 nan 4.420 nan 0.000 0.272 157 P C -0.513 176.774 177.300 -0.022 0.000 1.230 157 P CA -0.379 62.654 63.100 -0.112 0.000 0.788 157 P CB 0.861 32.542 31.700 -0.032 0.000 0.949 158 D N 0.028 120.444 120.400 0.028 0.000 2.219 158 D HA 0.113 4.753 4.640 0.000 0.000 0.205 158 D C 0.963 177.322 176.300 0.098 0.000 0.970 158 D CA 1.380 55.410 54.000 0.051 0.000 0.851 158 D CB 0.023 40.858 40.800 0.058 0.000 0.943 158 D HN 0.561 nan 8.370 nan 0.000 0.488 159 A N -0.760 122.136 122.820 0.126 0.000 2.573 159 A HA 0.696 5.016 4.320 0.000 0.000 0.310 159 A C -1.899 175.806 177.584 0.202 0.000 1.142 159 A CA -0.797 51.366 52.037 0.211 0.000 0.620 159 A CB 0.659 19.815 19.000 0.261 0.000 1.382 159 A HN 0.186 nan 8.150 nan 0.000 0.545 160 L N -2.910 118.477 121.223 0.275 0.000 2.591 160 L HA 0.859 5.199 4.340 0.000 0.000 0.257 160 L C -1.807 175.211 176.870 0.247 0.000 0.935 160 L CA -0.518 54.456 54.840 0.222 0.000 0.873 160 L CB 1.884 44.064 42.059 0.203 0.000 1.397 160 L HN 0.961 nan 8.230 nan 0.000 0.414 161 F N 4.315 124.196 119.950 -0.114 0.000 2.430 161 F HA 0.665 5.192 4.527 0.000 0.000 0.362 161 F C -0.803 174.928 175.800 -0.116 0.000 1.103 161 F CA -0.657 57.219 58.000 -0.206 0.000 1.045 161 F CB 1.596 40.197 39.000 -0.666 0.000 1.276 161 F HN 0.510 nan 8.300 nan 0.000 0.444 162 V N 7.905 127.649 119.914 -0.282 0.000 2.539 162 V HA 0.316 4.436 4.120 0.000 0.000 0.292 162 V C 0.781 176.715 176.094 -0.267 0.000 1.045 162 V CA -0.298 61.916 62.300 -0.143 0.000 0.945 162 V CB 1.429 33.191 31.823 -0.101 0.000 0.993 162 V HN 0.879 nan 8.190 nan 0.000 0.464 163 I N 4.052 124.599 120.570 -0.038 0.000 2.055 163 I HA 0.038 4.208 4.170 0.000 0.000 0.228 163 I C 0.812 176.903 176.117 -0.043 0.000 1.050 163 I CA 1.581 62.879 61.300 -0.003 0.000 1.326 163 I CB -0.083 37.972 38.000 0.091 0.000 1.077 163 I HN 0.903 nan 8.210 nan 0.000 0.392 164 D N -0.724 119.683 120.400 0.011 0.000 2.256 164 D HA 0.524 5.164 4.640 0.000 0.000 0.240 164 D C 0.570 176.883 176.300 0.023 0.000 1.062 164 D CA 0.273 54.286 54.000 0.022 0.000 0.832 164 D CB 1.711 42.548 40.800 0.061 0.000 1.135 164 D HN 0.401 nan 8.370 nan 0.000 0.484 165 A N 3.458 126.278 122.820 0.001 0.000 2.168 165 A HA -0.099 4.221 4.320 0.000 0.000 0.215 165 A C 1.650 179.262 177.584 0.045 0.000 1.152 165 A CA 0.800 52.833 52.037 -0.007 0.000 0.716 165 A CB -0.091 18.895 19.000 -0.024 0.000 0.794 165 A HN 0.664 nan 8.150 nan 0.000 0.465 166 D N -1.428 119.024 120.400 0.086 0.000 2.146 166 D HA -0.110 4.530 4.640 0.000 0.000 0.209 166 D C 1.571 178.000 176.300 0.215 0.000 0.973 166 D CA 1.021 55.093 54.000 0.120 0.000 0.860 166 D CB -0.039 40.829 40.800 0.113 0.000 1.015 166 D HN 0.538 nan 8.370 nan 0.000 0.465 167 H N 0.669 119.801 119.070 0.104 0.000 2.491 167 H HA -0.012 4.545 4.556 0.000 0.000 0.290 167 H C 0.413 175.807 175.328 0.110 0.000 1.050 167 H CA 1.081 57.208 56.048 0.132 0.000 1.309 167 H CB 0.352 30.167 29.762 0.088 0.000 1.392 167 H HN -0.008 nan 8.280 nan 0.000 0.554 168 E N -0.431 119.800 120.200 0.053 0.000 2.499 168 E HA 0.018 4.368 4.350 0.000 0.000 0.207 168 E C 1.065 177.521 176.600 -0.239 0.000 1.034 168 E CA 0.019 56.325 56.400 -0.155 0.000 1.098 168 E CB -0.552 29.069 29.700 -0.132 0.000 1.148 168 E HN 0.829 nan 8.360 nan 0.000 0.447 169 H N -0.845 118.138 119.070 -0.144 0.000 2.422 169 H HA -0.082 4.474 4.556 0.000 0.000 0.298 169 H C 1.640 176.854 175.328 -0.189 0.000 1.098 169 H CA 1.031 56.997 56.048 -0.136 0.000 1.315 169 H CB 0.042 29.755 29.762 -0.082 0.000 1.382 169 H HN 0.046 nan 8.280 nan 0.000 0.523 170 I N 1.500 121.586 120.570 -0.806 0.000 2.179 170 I HA -0.210 3.960 4.170 0.000 0.000 0.242 170 I C 2.784 178.528 176.117 -0.623 0.000 1.088 170 I CA 1.268 62.231 61.300 -0.561 0.000 1.357 170 I CB -1.545 36.175 38.000 -0.467 0.000 1.051 170 I HN 0.560 nan 8.210 nan 0.000 0.409 171 A N 1.547 123.740 122.820 -1.046 0.000 1.841 171 A HA -0.214 4.106 4.320 0.000 0.000 0.216 171 A C 2.351 179.496 177.584 -0.731 0.000 1.199 171 A CA 1.889 52.944 52.037 -1.636 0.000 0.621 171 A CB -1.045 16.852 19.000 -1.837 0.000 0.835 171 A HN 0.387 nan 8.150 nan 0.000 0.445 172 I N -0.233 120.062 120.570 -0.458 0.000 2.145 172 I HA -0.361 3.809 4.170 0.000 0.000 0.244 172 I C 2.576 178.586 176.117 -0.178 0.000 1.075 172 I CA 2.013 63.168 61.300 -0.241 0.000 1.332 172 I CB -0.462 37.439 38.000 -0.165 0.000 1.033 172 I HN 0.323 nan 8.210 nan 0.000 0.410 173 K N 1.381 121.675 120.400 -0.177 0.000 2.074 173 K HA -0.242 4.078 4.320 0.000 0.000 0.209 173 K C 1.864 178.419 176.600 -0.075 0.000 1.048 173 K CA 1.984 58.211 56.287 -0.101 0.000 0.926 173 K CB -0.127 32.326 32.500 -0.078 0.000 0.713 173 K HN 0.478 nan 8.250 nan 0.000 0.444 174 E N -0.407 119.734 120.200 -0.099 0.000 2.112 174 E HA -0.070 4.280 4.350 0.000 0.000 0.190 174 E C 1.991 178.594 176.600 0.005 0.000 0.979 174 E CA 0.727 57.123 56.400 -0.007 0.000 0.814 174 E CB -0.078 29.674 29.700 0.087 0.000 0.762 174 E HN 0.377 nan 8.360 nan 0.000 0.460 175 A N 2.515 125.314 122.820 -0.035 0.000 1.851 175 A HA -0.282 4.038 4.320 0.000 0.000 0.216 175 A C 1.852 179.431 177.584 -0.008 0.000 1.195 175 A CA 2.246 54.280 52.037 -0.004 0.000 0.622 175 A CB -0.980 18.004 19.000 -0.027 0.000 0.831 175 A HN 0.376 nan 8.150 nan 0.000 0.444 176 N N 0.321 119.002 118.700 -0.032 0.000 2.520 176 N HA -0.138 4.603 4.740 0.000 0.000 0.185 176 N C 1.242 176.742 175.510 -0.017 0.000 1.068 176 N CA 1.201 54.233 53.050 -0.030 0.000 0.911 176 N CB -0.559 37.900 38.487 -0.046 0.000 0.961 176 N HN 0.648 nan 8.380 nan 0.000 0.446 177 N N 0.862 119.556 118.700 -0.009 0.000 2.376 177 N HA 0.011 4.751 4.740 0.000 0.000 0.177 177 N C 0.918 176.434 175.510 0.010 0.000 1.024 177 N CA 0.460 53.511 53.050 0.001 0.000 0.893 177 N CB 0.105 38.597 38.487 0.009 0.000 0.980 177 N HN 0.307 nan 8.380 nan 0.000 0.439 178 L N -0.265 120.967 121.223 0.015 0.000 2.607 178 L HA 0.280 4.620 4.340 0.000 0.000 0.228 178 L C 0.989 177.865 176.870 0.008 0.000 1.123 178 L CA 0.369 55.218 54.840 0.016 0.000 0.890 178 L CB 0.129 42.203 42.059 0.024 0.000 1.103 178 L HN 0.228 nan 8.230 nan 0.000 0.468 179 G N 0.995 109.799 108.800 0.006 0.000 2.182 179 G HA2 -0.218 3.742 3.960 0.000 0.000 0.248 179 G HA3 -0.218 3.742 3.960 0.000 0.000 0.248 179 G C -0.000 174.910 174.900 0.017 0.000 1.042 179 G CA -0.439 44.665 45.100 0.006 0.000 0.775 179 G HN 0.121 nan 8.290 nan 0.000 0.501 180 I N 0.884 121.466 120.570 0.021 0.000 2.297 180 I HA 0.269 4.439 4.170 0.000 0.000 0.291 180 I C -1.924 174.223 176.117 0.051 0.000 1.033 180 I CA -3.075 58.253 61.300 0.047 0.000 1.253 180 I CB 0.875 38.908 38.000 0.054 0.000 1.396 180 I HN -0.143 nan 8.210 nan 0.000 0.476 181 P HA -0.009 nan 4.420 nan 0.000 0.258 181 P C -0.485 176.807 177.300 -0.013 0.000 1.172 181 P CA 0.252 63.373 63.100 0.035 0.000 0.762 181 P CB 0.384 32.203 31.700 0.199 0.000 0.764 182 V N 5.522 125.321 119.914 -0.192 0.000 2.398 182 V HA 0.412 4.532 4.120 0.000 0.000 0.286 182 V C -0.186 175.717 176.094 -0.318 0.000 1.026 182 V CA -0.259 61.960 62.300 -0.134 0.000 0.868 182 V CB 0.484 32.246 31.823 -0.101 0.000 0.982 182 V HN 0.296 nan 8.190 nan 0.000 0.443 183 F N 3.147 123.081 119.950 -0.025 0.000 2.460 183 F HA 0.856 5.383 4.527 0.000 0.000 0.341 183 F C 0.323 175.836 175.800 -0.479 0.000 1.130 183 F CA -0.471 57.475 58.000 -0.089 0.000 0.962 183 F CB 1.872 40.893 39.000 0.034 0.000 1.171 183 F HN 0.641 nan 8.300 nan 0.000 0.436 184 A N 3.015 125.683 122.820 -0.253 0.000 2.587 184 A HA 0.842 5.162 4.320 0.000 0.000 0.293 184 A C -1.255 176.207 177.584 -0.205 0.000 1.087 184 A CA -0.739 51.054 52.037 -0.406 0.000 0.692 184 A CB 1.270 20.127 19.000 -0.238 0.000 1.291 184 A HN 0.651 nan 8.150 nan 0.000 0.407 185 I N 2.318 122.786 120.570 -0.170 0.000 2.282 185 I HA 0.369 4.539 4.170 0.000 0.000 0.290 185 I C 0.266 176.371 176.117 -0.020 0.000 1.090 185 I CA -0.655 60.630 61.300 -0.026 0.000 1.231 185 I CB 0.734 38.755 38.000 0.035 0.000 1.434 185 I HN 0.518 nan 8.210 nan 0.000 0.487 186 V N 2.923 122.823 119.914 -0.023 0.000 3.134 186 V HA 0.763 4.883 4.120 0.000 0.000 0.313 186 V C -0.571 175.557 176.094 0.057 0.000 1.069 186 V CA -0.371 61.934 62.300 0.008 0.000 1.048 186 V CB 1.849 33.664 31.823 -0.013 0.000 1.119 186 V HN 0.816 nan 8.190 nan 0.000 0.461 187 D N -0.251 120.220 120.400 0.118 0.000 2.746 187 D HA 0.218 4.859 4.640 0.000 0.000 0.211 187 D C 0.272 176.717 176.300 0.243 0.000 1.242 187 D CA 0.343 54.458 54.000 0.191 0.000 0.790 187 D CB 0.954 41.868 40.800 0.190 0.000 1.744 187 D HN 1.309 nan 8.370 nan 0.000 0.520 188 T N 2.111 116.855 114.554 0.317 0.000 12.844 188 T HA -0.472 3.878 4.350 0.000 0.000 0.417 188 T C 1.480 176.349 174.700 0.282 0.000 1.443 188 T CA 2.391 64.721 62.100 0.385 0.000 2.363 188 T CB -2.113 66.999 68.868 0.408 0.000 2.817 188 T HN 0.745 nan 8.240 nan 0.000 0.709 189 N N 3.534 122.382 118.700 0.245 0.000 2.289 189 N HA -0.032 4.708 4.740 0.000 0.000 0.184 189 N C 0.695 176.275 175.510 0.116 0.000 1.016 189 N CA 1.381 54.538 53.050 0.177 0.000 0.872 189 N CB -0.732 37.875 38.487 0.200 0.000 0.973 189 N HN 0.751 nan 8.380 nan 0.000 0.433 190 S N 0.515 116.290 115.700 0.126 0.000 2.589 190 S HA 0.023 4.493 4.470 0.000 0.000 0.265 190 S C -0.151 174.490 174.600 0.068 0.000 1.342 190 S CA -0.477 57.775 58.200 0.087 0.000 1.005 190 S CB 0.956 64.205 63.200 0.082 0.000 0.909 190 S HN 0.344 nan 8.310 nan 0.000 0.555 191 D N 1.535 121.959 120.400 0.040 0.000 2.441 191 D HA 0.215 4.855 4.640 0.000 0.000 0.231 191 D C -1.762 174.554 176.300 0.026 0.000 1.073 191 D CA -1.947 52.070 54.000 0.027 0.000 0.850 191 D CB 1.437 42.237 40.800 0.000 0.000 1.062 191 D HN 0.187 nan 8.370 nan 0.000 0.524 192 P HA -0.012 nan 4.420 nan 0.000 0.233 192 P C 0.470 177.781 177.300 0.019 0.000 1.167 192 P CA 0.289 63.412 63.100 0.038 0.000 0.770 192 P CB 0.659 32.433 31.700 0.123 0.000 0.837 193 D N 0.448 120.859 120.400 0.019 0.000 2.182 193 D HA -0.111 4.529 4.640 0.000 0.000 0.201 193 D C 2.235 178.519 176.300 -0.027 0.000 0.986 193 D CA 1.702 55.701 54.000 -0.002 0.000 0.847 193 D CB -0.761 40.034 40.800 -0.007 0.000 0.942 193 D HN 0.218 nan 8.370 nan 0.000 0.467 194 G N 0.151 108.932 108.800 -0.032 0.000 2.499 194 G HA2 -0.074 3.886 3.960 0.000 0.000 0.213 194 G HA3 -0.074 3.886 3.960 0.000 0.000 0.213 194 G C 0.447 175.305 174.900 -0.069 0.000 1.230 194 G CA -0.037 45.034 45.100 -0.048 0.000 0.813 194 G HN 0.165 nan 8.290 nan 0.000 0.542 195 V N 2.835 122.705 119.914 -0.074 0.000 2.509 195 V HA 0.034 4.154 4.120 0.000 0.000 0.297 195 V C 1.018 177.041 176.094 -0.119 0.000 1.014 195 V CA 0.849 63.091 62.300 -0.097 0.000 1.127 195 V CB 0.921 32.692 31.823 -0.087 0.000 0.925 195 V HN 0.657 nan 8.190 nan 0.000 0.480 196 D N 2.986 123.283 120.400 -0.171 0.000 2.277 196 D HA -0.055 4.586 4.640 0.000 0.000 0.208 196 D C 0.170 176.226 176.300 -0.405 0.000 0.962 196 D CA 0.672 54.510 54.000 -0.269 0.000 0.865 196 D CB -0.054 40.561 40.800 -0.309 0.000 0.939 196 D HN 0.436 nan 8.370 nan 0.000 0.510 197 F N 1.328 121.132 119.950 -0.243 0.000 2.311 197 F HA 0.300 4.827 4.527 0.000 0.000 0.371 197 F C -0.205 175.533 175.800 -0.103 0.000 1.083 197 F CA -1.265 56.635 58.000 -0.166 0.000 1.113 197 F CB 1.247 40.104 39.000 -0.239 0.000 1.349 197 F HN -0.284 nan 8.300 nan 0.000 0.470 198 V N 5.618 125.534 119.914 0.003 0.000 2.521 198 V HA 0.110 4.230 4.120 0.000 0.000 0.286 198 V C 0.485 176.538 176.094 -0.069 0.000 1.034 198 V CA 0.040 62.263 62.300 -0.129 0.000 1.045 198 V CB 0.683 32.286 31.823 -0.367 0.000 0.974 198 V HN 0.490 nan 8.190 nan 0.000 0.480 199 I N 6.684 127.219 120.570 -0.058 0.000 2.925 199 I HA 0.248 4.418 4.170 0.000 0.000 0.296 199 I C -2.216 173.889 176.117 -0.021 0.000 1.413 199 I CA -1.503 59.830 61.300 0.055 0.000 0.932 199 I CB 1.583 39.719 38.000 0.228 0.000 1.873 199 I HN 0.454 nan 8.210 nan 0.000 0.619 200 P HA 0.031 nan 4.420 nan 0.000 0.257 200 P C 0.177 177.527 177.300 0.085 0.000 1.359 200 P CA 0.764 63.815 63.100 -0.082 0.000 1.239 200 P CB 0.231 31.836 31.700 -0.159 0.000 1.549 201 G N 2.363 111.232 108.800 0.114 0.000 2.694 201 G HA2 0.224 4.184 3.960 0.000 0.000 0.290 201 G HA3 0.224 4.184 3.960 0.000 0.000 0.290 201 G C -1.009 173.978 174.900 0.145 0.000 1.386 201 G CA -1.049 44.163 45.100 0.186 0.000 0.872 201 G HN 0.416 nan 8.290 nan 0.000 0.475 202 N N 0.343 119.190 118.700 0.244 0.000 2.301 202 N HA -0.074 4.666 4.740 0.000 0.000 0.267 202 N C 1.067 176.504 175.510 -0.122 0.000 1.304 202 N CA 0.321 53.388 53.050 0.028 0.000 0.851 202 N CB 0.595 39.063 38.487 -0.032 0.000 1.070 202 N HN 0.601 nan 8.380 nan 0.000 0.483 203 D N 2.141 122.448 120.400 -0.156 0.000 2.363 203 D HA -0.079 4.561 4.640 0.000 0.000 0.226 203 D C -0.070 176.128 176.300 -0.171 0.000 1.020 203 D CA 0.615 54.556 54.000 -0.098 0.000 0.892 203 D CB 0.288 41.094 40.800 0.010 0.000 0.900 203 D HN 0.587 nan 8.370 nan 0.000 0.531 204 D N -0.543 119.623 120.400 -0.392 0.000 3.224 204 D HA 0.541 5.181 4.640 0.000 0.000 0.268 204 D C -1.325 174.829 176.300 -0.243 0.000 1.310 204 D CA 0.949 54.783 54.000 -0.276 0.000 1.035 204 D CB 0.911 41.594 40.800 -0.195 0.000 1.293 204 D HN 0.150 nan 8.370 nan 0.000 0.630 205 A N -0.098 122.643 122.820 -0.133 0.000 2.416 205 A HA -0.131 4.190 4.320 0.000 0.000 0.679 205 A C 1.057 178.611 177.584 -0.050 0.000 0.152 205 A CA 0.375 52.370 52.037 -0.069 0.000 0.074 205 A CB -1.310 17.617 19.000 -0.120 0.000 3.935 205 A HN 0.477 nan 8.150 nan 0.000 0.542 206 I N 1.979 122.538 120.570 -0.019 0.000 2.264 206 I HA -0.211 3.959 4.170 0.000 0.000 0.248 206 I C 2.382 178.488 176.117 -0.018 0.000 1.111 206 I CA 2.478 63.770 61.300 -0.014 0.000 1.382 206 I CB -1.007 36.992 38.000 -0.003 0.000 1.060 206 I HN 0.880 nan 8.210 nan 0.000 0.418 207 R N 1.116 121.605 120.500 -0.018 0.000 2.062 207 R HA 0.023 4.364 4.340 0.000 0.000 0.226 207 R C 2.451 178.734 176.300 -0.029 0.000 1.125 207 R CA 1.511 57.601 56.100 -0.015 0.000 0.966 207 R CB -0.445 29.854 30.300 -0.002 0.000 0.861 207 R HN 0.282 nan 8.270 nan 0.000 0.433 208 A N 0.383 123.175 122.820 -0.047 0.000 1.883 208 A HA -0.176 4.144 4.320 0.000 0.000 0.217 208 A C 2.245 179.778 177.584 -0.085 0.000 1.186 208 A CA 2.091 54.077 52.037 -0.086 0.000 0.624 208 A CB -1.120 17.820 19.000 -0.100 0.000 0.822 208 A HN 0.300 nan 8.150 nan 0.000 0.444 209 V N -1.241 118.642 119.914 -0.052 0.000 2.255 209 V HA -0.246 3.874 4.120 0.000 0.000 0.247 209 V C 2.569 178.670 176.094 0.012 0.000 1.051 209 V CA 2.790 65.086 62.300 -0.007 0.000 1.018 209 V CB -2.336 29.486 31.823 -0.001 0.000 0.641 209 V HN 0.686 nan 8.190 nan 0.000 0.445 210 T N -1.638 112.910 114.554 -0.009 0.000 2.821 210 T HA -0.123 4.227 4.350 0.000 0.000 0.267 210 T C 2.063 176.747 174.700 -0.026 0.000 1.046 210 T CA 1.436 63.525 62.100 -0.019 0.000 1.139 210 T CB -0.560 68.291 68.868 -0.028 0.000 0.871 210 T HN 0.271 nan 8.240 nan 0.000 0.454 211 L N -0.050 121.157 121.223 -0.027 0.000 1.991 211 L HA -0.154 4.186 4.340 0.000 0.000 0.221 211 L C 2.303 179.169 176.870 -0.006 0.000 1.079 211 L CA 2.204 57.025 54.840 -0.031 0.000 0.778 211 L CB -1.173 40.852 42.059 -0.058 0.000 0.893 211 L HN 0.368 nan 8.230 nan 0.000 0.437 212 Y N -0.937 119.242 120.300 -0.202 0.000 2.466 212 Y HA 0.051 4.601 4.550 0.000 0.000 0.272 212 Y C 2.250 178.036 175.900 -0.189 0.000 1.169 212 Y CA 0.098 58.046 58.100 -0.252 0.000 1.285 212 Y CB 0.104 38.385 38.460 -0.298 0.000 1.078 212 Y HN 0.096 nan 8.280 nan 0.000 0.523 213 L N -1.353 119.834 121.223 -0.060 0.000 2.023 213 L HA -0.093 4.247 4.340 0.000 0.000 0.205 213 L C 2.373 179.160 176.870 -0.139 0.000 1.073 213 L CA 1.664 56.469 54.840 -0.058 0.000 0.745 213 L CB -0.705 41.367 42.059 0.022 0.000 0.900 213 L HN 0.306 nan 8.230 nan 0.000 0.435 214 G N -1.588 107.130 108.800 -0.135 0.000 2.464 214 G HA2 -0.111 3.849 3.960 0.000 0.000 0.217 214 G HA3 -0.111 3.849 3.960 0.000 0.000 0.217 214 G C 1.644 176.422 174.900 -0.202 0.000 1.138 214 G CA 0.574 45.585 45.100 -0.149 0.000 0.793 214 G HN 0.479 nan 8.290 nan 0.000 0.539 215 A N 0.795 123.468 122.820 -0.245 0.000 1.933 215 A HA 0.031 4.351 4.320 0.000 0.000 0.218 215 A C 2.641 179.950 177.584 -0.458 0.000 1.175 215 A CA 2.376 54.242 52.037 -0.285 0.000 0.628 215 A CB -0.652 18.224 19.000 -0.206 0.000 0.814 215 A HN 0.835 nan 8.150 nan 0.000 0.444 216 V N -3.008 116.479 119.914 -0.711 0.000 2.649 216 V HA 0.156 4.276 4.120 0.000 0.000 0.248 216 V C 2.463 178.275 176.094 -0.470 0.000 1.054 216 V CA 1.416 63.221 62.300 -0.825 0.000 1.073 216 V CB -1.171 29.777 31.823 -1.459 0.000 0.699 216 V HN 0.452 nan 8.190 nan 0.000 0.463 217 A N 0.841 123.498 122.820 -0.272 0.000 1.930 217 A HA 0.173 4.493 4.320 0.000 0.000 0.217 217 A C 2.445 179.944 177.584 -0.141 0.000 1.175 217 A CA 2.043 54.026 52.037 -0.090 0.000 0.627 217 A CB -0.939 18.004 19.000 -0.096 0.000 0.815 217 A HN 0.866 nan 8.150 nan 0.000 0.443 218 A N 0.217 122.937 122.820 -0.168 0.000 1.829 218 A HA -0.159 4.161 4.320 0.000 0.000 0.216 218 A C 2.481 179.986 177.584 -0.131 0.000 1.207 218 A CA 3.099 55.055 52.037 -0.136 0.000 0.622 218 A CB -1.780 17.143 19.000 -0.127 0.000 0.846 218 A HN 0.893 nan 8.150 nan 0.000 0.447 219 T N -2.012 112.451 114.554 -0.152 0.000 2.751 219 T HA -0.190 4.160 4.350 0.000 0.000 0.268 219 T C 1.615 176.234 174.700 -0.134 0.000 1.045 219 T CA 1.866 63.885 62.100 -0.135 0.000 1.142 219 T CB -0.940 67.835 68.868 -0.155 0.000 0.851 219 T HN 0.099 nan 8.240 nan 0.000 0.474 220 V N 2.864 122.685 119.914 -0.156 0.000 2.379 220 V HA -0.112 4.008 4.120 0.000 0.000 0.245 220 V C 2.958 178.996 176.094 -0.093 0.000 1.044 220 V CA 1.997 64.219 62.300 -0.131 0.000 1.036 220 V CB -0.636 31.114 31.823 -0.122 0.000 0.664 220 V HN 0.670 nan 8.190 nan 0.000 0.453 221 R N 0.502 120.946 120.500 -0.093 0.000 2.115 221 R HA -0.038 4.302 4.340 0.000 0.000 0.226 221 R C 1.762 178.019 176.300 -0.071 0.000 1.100 221 R CA 1.299 57.349 56.100 -0.083 0.000 0.980 221 R CB -0.423 29.822 30.300 -0.092 0.000 0.875 221 R HN 0.427 nan 8.270 nan 0.000 0.445 222 E N 0.964 121.120 120.200 -0.073 0.000 2.299 222 E HA -0.019 4.331 4.350 0.000 0.000 0.193 222 E C 1.994 178.563 176.600 -0.052 0.000 0.998 222 E CA 1.057 57.421 56.400 -0.060 0.000 0.851 222 E CB 0.068 29.732 29.700 -0.060 0.000 0.795 222 E HN 0.642 nan 8.360 nan 0.000 0.492 223 G N 1.653 110.417 108.800 -0.060 0.000 2.534 223 G HA2 -0.196 3.765 3.960 0.000 0.000 0.217 223 G HA3 -0.196 3.765 3.960 0.000 0.000 0.217 223 G C 1.309 176.186 174.900 -0.040 0.000 1.128 223 G CA -0.190 44.879 45.100 -0.051 0.000 0.784 223 G HN 0.084 nan 8.290 nan 0.000 0.542 224 R N 1.112 121.588 120.500 -0.041 0.000 3.385 224 R HA 0.304 4.644 4.340 0.000 0.000 0.236 224 R C 0.414 176.697 176.300 -0.027 0.000 1.663 224 R CA 0.180 56.260 56.100 -0.032 0.000 1.444 224 R CB -0.616 29.662 30.300 -0.036 0.000 1.218 224 R HN 0.203 nan 8.270 nan 0.000 0.575 225 S N 0.000 115.685 115.700 -0.025 0.000 2.498 225 S HA 0.000 4.470 4.470 0.000 0.000 0.327 225 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 225 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517