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 2poo_1_A DATA FIRST_RESID 29 DATA SEQUENCE KLSDPYHFTV NAAAETEPVD TAGDAADDPA IWLDPKNPQN SKLITTNKKS DATA SEQUENCE GLAVYSLEGK MLHSYHTGKL NNVDIRYDFP LNGKKVDIAA ASNRSEGKNT DATA SEQUENCE IEIYAIDGKN GTLQSITDPN RPIASAIDEV YGFSLYHSQK TGKYYAMVTG DATA SEQUENCE KEGEFEQYEL NADKNGYISG KKVRAFKMNS QTEGMAADDE YGSLYIAEED DATA SEQUENCE EAIWKFSAEP DGGSNGTVID RADGRHLTPD IEGLTIYYAA DGKGYLLASS DATA SEQUENCE QGNSSYAIYE RQGQNKYVAD FQITDGPETD GTSDTDGIDV LGFGLGPEYP DATA SEQUENCE FGLFVAQDGE NIDHGQKANQ NFKMVPWERI ADKIGFHPQV NKQVDPRKMT DATA SEQUENCE DRS 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 29 K HA 0.000 nan 4.320 nan 0.000 0.191 29 K C 0.000 176.522 176.600 -0.130 0.000 0.988 29 K CA 0.000 56.234 56.287 -0.088 0.000 0.838 29 K CB 0.000 32.443 32.500 -0.094 0.000 1.064 30 L N 3.562 124.661 121.223 -0.206 0.000 2.439 30 L HA 0.150 4.390 4.340 -0.166 0.000 0.269 30 L C 0.973 177.748 176.870 -0.158 0.000 1.179 30 L CA 0.476 55.118 54.840 -0.330 0.000 0.828 30 L CB 0.739 42.462 42.059 -0.561 0.000 1.106 30 L HN 0.311 nan 8.230 nan 0.000 0.467 31 S N 0.456 116.107 115.700 -0.081 0.000 2.600 31 S HA 0.309 4.680 4.470 -0.166 0.000 0.265 31 S C -0.356 174.322 174.600 0.130 0.000 1.325 31 S CA -0.762 57.472 58.200 0.056 0.000 1.002 31 S CB 1.053 64.323 63.200 0.118 0.000 0.921 31 S HN 0.577 nan 8.310 nan 0.000 0.554 32 D N 1.578 122.051 120.400 0.122 0.000 2.469 32 D HA 0.493 5.033 4.640 -0.166 0.000 0.251 32 D C -2.077 174.270 176.300 0.078 0.000 1.173 32 D CA -1.451 52.640 54.000 0.152 0.000 0.882 32 D CB 1.127 42.010 40.800 0.139 0.000 1.129 32 D HN 0.507 nan 8.370 nan 0.000 0.549 33 P HA 0.334 nan 4.420 nan 0.000 0.279 33 P C -1.331 175.971 177.300 0.004 0.000 1.276 33 P CA -0.557 62.556 63.100 0.022 0.000 0.801 33 P CB 1.068 32.700 31.700 -0.114 0.000 1.127 34 Y N 0.348 120.555 120.300 -0.154 0.000 2.315 34 Y HA 0.280 4.730 4.550 -0.167 0.000 0.324 34 Y C -0.447 175.353 175.900 -0.168 0.000 1.062 34 Y CA -0.610 57.383 58.100 -0.178 0.000 1.159 34 Y CB 0.869 39.288 38.460 -0.068 0.000 1.145 34 Y HN 0.356 nan 8.280 nan 0.000 0.442 35 H N 6.056 124.966 119.070 -0.266 0.000 2.567 35 H HA 0.653 5.109 4.556 -0.167 0.000 0.345 35 H C -0.878 174.317 175.328 -0.222 0.000 1.169 35 H CA -0.484 55.448 56.048 -0.192 0.000 1.227 35 H CB 2.108 31.797 29.762 -0.121 0.000 1.607 35 H HN 0.628 nan 8.280 nan 0.000 0.534 36 F N -1.438 118.478 119.950 -0.056 0.000 2.817 36 F HA 0.546 4.974 4.527 -0.166 0.000 0.317 36 F C -1.310 174.511 175.800 0.035 0.000 1.168 36 F CA -1.009 56.937 58.000 -0.091 0.000 0.911 36 F CB 1.510 40.413 39.000 -0.163 0.000 1.337 36 F HN 0.583 nan 8.300 nan 0.000 0.464 37 T N -0.050 114.643 114.554 0.232 0.000 2.896 37 T HA 0.817 5.068 4.350 -0.166 0.000 0.297 37 T C -0.988 173.830 174.700 0.196 0.000 1.108 37 T CA -0.278 61.908 62.100 0.144 0.000 1.004 37 T CB 1.386 70.308 68.868 0.089 0.000 1.159 37 T HN 1.885 nan 8.240 nan 0.000 0.499 38 V N -1.091 118.912 119.914 0.149 0.000 3.160 38 V HA 0.832 4.853 4.120 -0.166 0.000 0.310 38 V C -1.521 174.628 176.094 0.091 0.000 1.181 38 V CA -1.210 61.143 62.300 0.087 0.000 1.047 38 V CB 2.164 33.987 31.823 0.002 0.000 1.068 38 V HN 0.935 nan 8.190 nan 0.000 0.441 39 N N 0.896 119.635 118.700 0.066 0.000 2.269 39 N HA 0.800 5.440 4.740 -0.166 0.000 0.304 39 N C -0.234 175.330 175.510 0.090 0.000 1.072 39 N CA 0.050 53.145 53.050 0.075 0.000 0.802 39 N CB 2.025 40.544 38.487 0.054 0.000 1.348 39 N HN 1.251 nan 8.380 nan 0.000 0.484 40 A N 0.553 123.438 122.820 0.108 0.000 2.322 40 A HA 0.629 4.850 4.320 -0.166 0.000 0.269 40 A C 0.909 178.566 177.584 0.121 0.000 1.094 40 A CA 0.077 52.193 52.037 0.131 0.000 0.807 40 A CB 0.343 19.422 19.000 0.131 0.000 1.047 40 A HN 0.732 nan 8.150 nan 0.000 0.487 41 A N 0.721 123.638 122.820 0.161 0.000 1.956 41 A HA 0.595 4.815 4.320 -0.166 0.000 0.212 41 A C 1.130 178.800 177.584 0.143 0.000 1.188 41 A CA 1.491 53.618 52.037 0.149 0.000 0.675 41 A CB -0.300 18.815 19.000 0.192 0.000 0.845 41 A HN 2.050 nan 8.150 nan 0.000 0.455 42 A N -0.500 122.426 122.820 0.176 0.000 2.564 42 A HA 0.679 4.900 4.320 -0.166 0.000 0.288 42 A C -1.036 176.612 177.584 0.107 0.000 1.164 42 A CA -0.134 51.990 52.037 0.145 0.000 0.712 42 A CB 0.917 20.038 19.000 0.201 0.000 1.303 42 A HN 0.486 nan 8.150 nan 0.000 0.418 43 E N -0.289 119.957 120.200 0.076 0.000 2.390 43 E HA 0.584 4.834 4.350 -0.166 0.000 0.277 43 E C -1.094 175.519 176.600 0.021 0.000 0.939 43 E CA -0.688 55.740 56.400 0.046 0.000 0.769 43 E CB 1.592 31.310 29.700 0.030 0.000 1.251 43 E HN 0.353 nan 8.360 nan 0.000 0.450 44 T N 1.410 115.949 114.554 -0.024 0.000 2.913 44 T HA 0.075 4.325 4.350 -0.166 0.000 0.297 44 T C -0.294 174.400 174.700 -0.009 0.000 1.029 44 T CA -0.203 61.819 62.100 -0.130 0.000 1.104 44 T CB 0.537 69.185 68.868 -0.367 0.000 0.964 44 T HN 0.362 nan 8.240 nan 0.000 0.532 45 E N 3.806 124.063 120.200 0.095 0.000 2.414 45 E HA 0.092 4.342 4.350 -0.166 0.000 0.263 45 E C -2.148 174.554 176.600 0.171 0.000 1.000 45 E CA -1.343 55.150 56.400 0.155 0.000 0.914 45 E CB 0.313 30.139 29.700 0.211 0.000 0.948 45 E HN 0.368 nan 8.360 nan 0.000 0.444 46 P HA -0.091 nan 4.420 nan 0.000 0.267 46 P C -0.602 176.786 177.300 0.147 0.000 1.201 46 P CA 0.008 63.168 63.100 0.101 0.000 0.775 46 P CB 0.456 32.194 31.700 0.062 0.000 0.854 47 V N 2.403 122.401 119.914 0.141 0.000 2.811 47 V HA -0.038 3.982 4.120 -0.166 0.000 0.302 47 V C 1.305 177.461 176.094 0.103 0.000 1.063 47 V CA 0.570 62.963 62.300 0.155 0.000 1.088 47 V CB 0.580 32.491 31.823 0.146 0.000 0.982 47 V HN 0.680 nan 8.190 nan 0.000 0.485 48 D N 0.875 121.334 120.400 0.098 0.000 2.348 48 D HA -0.059 4.481 4.640 -0.166 0.000 0.216 48 D C 0.775 177.106 176.300 0.052 0.000 0.970 48 D CA 0.580 54.620 54.000 0.067 0.000 0.889 48 D CB -0.296 40.540 40.800 0.059 0.000 0.912 48 D HN 0.661 nan 8.370 nan 0.000 0.524 49 T N -2.321 112.270 114.554 0.061 0.000 2.824 49 T HA 0.727 4.977 4.350 -0.166 0.000 0.280 49 T C 0.129 174.854 174.700 0.042 0.000 0.995 49 T CA -0.856 61.273 62.100 0.048 0.000 1.009 49 T CB 1.909 70.810 68.868 0.055 0.000 0.955 49 T HN 0.186 nan 8.240 nan 0.000 0.452 50 A N 2.434 125.272 122.820 0.031 0.000 2.246 50 A HA 0.908 5.128 4.320 -0.166 0.000 0.291 50 A C 1.291 178.888 177.584 0.022 0.000 1.103 50 A CA 0.162 52.213 52.037 0.024 0.000 0.844 50 A CB -0.525 18.486 19.000 0.019 0.000 1.136 50 A HN 2.342 nan 8.150 nan 0.000 0.500 51 G N -0.316 108.494 108.800 0.016 0.000 2.528 51 G HA2 -0.210 3.650 3.960 -0.166 0.000 0.262 51 G HA3 -0.210 3.650 3.960 -0.166 0.000 0.262 51 G C -0.158 174.750 174.900 0.014 0.000 1.200 51 G CA 0.266 45.375 45.100 0.014 0.000 0.951 51 G HN 0.874 nan 8.290 nan 0.000 0.566 52 D N 2.298 122.709 120.400 0.019 0.000 2.441 52 D HA 0.484 5.024 4.640 -0.166 0.000 0.243 52 D C 1.073 177.393 176.300 0.033 0.000 1.257 52 D CA 0.955 54.969 54.000 0.023 0.000 1.027 52 D CB 0.425 41.245 40.800 0.033 0.000 1.084 52 D HN 0.756 nan 8.370 nan 0.000 0.514 53 A N 2.375 125.211 122.820 0.027 0.000 2.050 53 A HA 0.447 4.667 4.320 -0.166 0.000 0.214 53 A C 1.102 178.724 177.584 0.062 0.000 1.577 53 A CA 0.361 52.428 52.037 0.049 0.000 0.752 53 A CB -0.356 18.675 19.000 0.053 0.000 1.220 53 A HN 0.476 nan 8.150 nan 0.000 0.543 54 A N -0.036 122.796 122.820 0.021 0.000 2.520 54 A HA 0.388 4.608 4.320 -0.166 0.000 0.235 54 A C 0.318 177.915 177.584 0.022 0.000 1.065 54 A CA 1.108 53.148 52.037 0.005 0.000 0.764 54 A CB 0.149 18.959 19.000 -0.317 0.000 1.002 54 A HN 0.591 nan 8.150 nan 0.000 0.502 55 D N -0.702 119.831 120.400 0.221 0.000 2.797 55 D HA 0.180 4.720 4.640 -0.166 0.000 0.151 55 D C -0.816 175.683 176.300 0.331 0.000 1.472 55 D CA 0.319 54.444 54.000 0.207 0.000 1.553 55 D CB 0.485 41.385 40.800 0.166 0.000 1.590 55 D HN 0.586 nan 8.370 nan 0.000 0.217 56 D N -0.028 120.578 120.400 0.344 0.000 2.646 56 D HA 0.441 4.982 4.640 -0.166 0.000 0.245 56 D C -2.662 173.707 176.300 0.116 0.000 1.099 56 D CA -2.061 52.092 54.000 0.255 0.000 0.849 56 D CB 2.799 43.691 40.800 0.153 0.000 1.448 56 D HN -0.110 nan 8.370 nan 0.000 0.489 57 P HA 0.631 nan 4.420 nan 0.000 0.287 57 P C -1.753 175.526 177.300 -0.035 0.000 1.292 57 P CA -0.719 62.269 63.100 -0.187 0.000 0.879 57 P CB 1.977 33.507 31.700 -0.283 0.000 1.214 58 A N 0.853 123.652 122.820 -0.034 0.000 2.547 58 A HA 0.694 4.914 4.320 -0.166 0.000 0.297 58 A C -1.174 176.447 177.584 0.062 0.000 1.056 58 A CA -0.609 51.456 52.037 0.047 0.000 0.688 58 A CB 0.820 19.859 19.000 0.065 0.000 1.282 58 A HN 0.378 nan 8.150 nan 0.000 0.400 59 I N 1.170 121.806 120.570 0.111 0.000 2.362 59 I HA 0.357 4.427 4.170 -0.166 0.000 0.289 59 I C -0.897 175.360 176.117 0.234 0.000 0.994 59 I CA -0.175 61.211 61.300 0.142 0.000 1.158 59 I CB 1.567 39.633 38.000 0.109 0.000 1.315 59 I HN 0.772 nan 8.210 nan 0.000 0.451 60 W N 8.735 130.087 121.300 0.088 0.000 2.314 60 W HA 0.549 5.108 4.660 -0.168 0.000 0.310 60 W C -1.281 175.353 176.519 0.191 0.000 1.075 60 W CA -1.014 56.410 57.345 0.131 0.000 1.253 60 W CB 1.178 30.671 29.460 0.055 0.000 1.238 60 W HN 0.325 nan 8.180 nan 0.000 0.440 61 L N 7.416 128.395 121.223 -0.405 0.000 2.281 61 L HA 0.277 4.517 4.340 -0.166 0.000 0.285 61 L C 0.081 176.315 176.870 -1.060 0.000 1.074 61 L CA 0.193 54.722 54.840 -0.517 0.000 0.817 61 L CB 0.492 42.359 42.059 -0.319 0.000 1.168 61 L HN 0.392 nan 8.230 nan 0.000 0.434 62 D N 7.208 127.105 120.400 -0.839 0.000 2.348 62 D HA 0.141 4.681 4.640 -0.166 0.000 0.253 62 D C -1.804 174.301 176.300 -0.324 0.000 1.161 62 D CA -1.503 52.073 54.000 -0.707 0.000 0.876 62 D CB 1.807 42.462 40.800 -0.242 0.000 1.160 62 D HN 0.460 nan 8.370 nan 0.000 0.459 63 P HA -0.079 nan 4.420 nan 0.000 0.220 63 P C 1.110 178.389 177.300 -0.036 0.000 1.152 63 P CA 0.783 63.812 63.100 -0.117 0.000 0.812 63 P CB 0.655 32.314 31.700 -0.067 0.000 0.792 64 K N -0.801 119.598 120.400 -0.002 0.000 2.202 64 K HA 0.046 4.266 4.320 -0.166 0.000 0.201 64 K C 0.063 176.678 176.600 0.025 0.000 1.051 64 K CA 0.537 56.838 56.287 0.024 0.000 0.977 64 K CB 0.180 32.710 32.500 0.050 0.000 0.792 64 K HN -0.044 nan 8.250 nan 0.000 0.469 65 N N 0.147 118.861 118.700 0.024 0.000 2.653 65 N HA 0.198 4.838 4.740 -0.166 0.000 0.261 65 N C -2.523 173.001 175.510 0.023 0.000 1.216 65 N CA -1.287 51.782 53.050 0.032 0.000 0.784 65 N CB 1.937 40.457 38.487 0.054 0.000 1.327 65 N HN -0.159 nan 8.380 nan 0.000 0.539 66 P HA -0.227 nan 4.420 nan 0.000 0.218 66 P C 1.166 178.496 177.300 0.050 0.000 1.146 66 P CA 1.195 64.307 63.100 0.020 0.000 0.813 66 P CB 0.277 32.001 31.700 0.040 0.000 0.778 67 Q N -1.602 118.236 119.800 0.064 0.000 2.436 67 Q HA -0.034 4.206 4.340 -0.166 0.000 0.209 67 Q C 0.628 176.695 176.000 0.112 0.000 0.965 67 Q CA 1.129 56.990 55.803 0.097 0.000 0.910 67 Q CB -0.944 27.844 28.738 0.082 0.000 0.980 67 Q HN 0.294 nan 8.270 nan 0.000 0.491 68 N N 1.035 119.798 118.700 0.105 0.000 2.276 68 N HA 0.116 4.757 4.740 -0.166 0.000 0.212 68 N C -0.477 175.156 175.510 0.205 0.000 1.127 68 N CA 0.032 53.172 53.050 0.149 0.000 0.834 68 N CB 0.588 39.167 38.487 0.154 0.000 1.014 68 N HN 0.085 nan 8.380 nan 0.000 0.491 69 S N 0.711 116.495 115.700 0.140 0.000 2.593 69 S HA 0.260 4.630 4.470 -0.166 0.000 0.269 69 S C 0.538 175.308 174.600 0.283 0.000 1.334 69 S CA 0.120 58.410 58.200 0.151 0.000 1.015 69 S CB 1.023 64.243 63.200 0.033 0.000 0.912 69 S HN 0.086 nan 8.310 nan 0.000 0.541 70 K N 0.510 121.163 120.400 0.422 0.000 2.340 70 K HA 0.637 4.857 4.320 -0.166 0.000 0.244 70 K C -1.520 175.228 176.600 0.247 0.000 0.973 70 K CA -0.488 55.999 56.287 0.335 0.000 0.828 70 K CB 1.146 33.856 32.500 0.351 0.000 1.226 70 K HN 0.265 nan 8.250 nan 0.000 0.437 71 L N 2.691 124.023 121.223 0.181 0.000 2.305 71 L HA 0.501 4.741 4.340 -0.166 0.000 0.284 71 L C -1.075 175.867 176.870 0.120 0.000 1.013 71 L CA -0.272 54.632 54.840 0.106 0.000 0.819 71 L CB 1.113 43.189 42.059 0.030 0.000 1.227 71 L HN 0.474 nan 8.230 nan 0.000 0.417 72 I N 2.759 123.362 120.570 0.054 0.000 2.378 72 I HA 0.568 4.638 4.170 -0.166 0.000 0.291 72 I C 0.387 176.480 176.117 -0.039 0.000 0.992 72 I CA 0.025 61.336 61.300 0.018 0.000 1.154 72 I CB 1.908 39.900 38.000 -0.012 0.000 1.315 72 I HN 0.679 nan 8.210 nan 0.000 0.448 73 T N 0.950 115.489 114.554 -0.025 0.000 2.888 73 T HA 0.844 5.094 4.350 -0.166 0.000 0.288 73 T C -0.243 174.483 174.700 0.042 0.000 1.063 73 T CA -0.721 61.331 62.100 -0.080 0.000 1.010 73 T CB 1.823 70.513 68.868 -0.297 0.000 1.214 73 T HN 0.528 nan 8.240 nan 0.000 0.533 74 T N -0.576 114.045 114.554 0.113 0.000 2.912 74 T HA 0.568 4.818 4.350 -0.166 0.000 0.288 74 T C -0.692 174.131 174.700 0.205 0.000 1.030 74 T CA -0.943 61.234 62.100 0.129 0.000 1.020 74 T CB 1.157 70.085 68.868 0.100 0.000 1.056 74 T HN 0.856 nan 8.240 nan 0.000 0.480 75 N N 0.657 119.449 118.700 0.154 0.000 2.399 75 N HA 0.243 4.883 4.740 -0.166 0.000 0.280 75 N C 1.216 176.795 175.510 0.114 0.000 1.008 75 N CA -0.910 52.230 53.050 0.150 0.000 0.894 75 N CB 1.206 39.778 38.487 0.141 0.000 1.273 75 N HN 0.792 nan 8.380 nan 0.000 0.486 76 K N 2.639 123.105 120.400 0.109 0.000 2.442 76 K HA -0.049 4.171 4.320 -0.166 0.000 0.198 76 K C 0.650 177.301 176.600 0.085 0.000 1.042 76 K CA 0.756 57.103 56.287 0.100 0.000 0.958 76 K CB 0.190 32.755 32.500 0.107 0.000 0.766 76 K HN 0.463 nan 8.250 nan 0.000 0.474 77 K N 0.675 121.123 120.400 0.081 0.000 2.141 77 K HA 0.101 4.321 4.320 -0.166 0.000 0.202 77 K C 1.278 177.923 176.600 0.075 0.000 1.045 77 K CA 0.343 56.672 56.287 0.070 0.000 0.971 77 K CB 0.210 32.749 32.500 0.065 0.000 0.795 77 K HN 0.061 nan 8.250 nan 0.000 0.459 78 S N -0.631 115.123 115.700 0.089 0.000 2.713 78 S HA 0.556 4.926 4.470 -0.166 0.000 0.296 78 S C 0.336 174.988 174.600 0.086 0.000 1.114 78 S CA -0.516 57.746 58.200 0.103 0.000 0.997 78 S CB 1.084 64.369 63.200 0.141 0.000 1.249 78 S HN 0.270 nan 8.310 nan 0.000 0.534 79 G N 0.272 109.121 108.800 0.082 0.000 2.531 79 G HA2 0.470 4.330 3.960 -0.166 0.000 0.253 79 G HA3 0.470 4.330 3.960 -0.166 0.000 0.253 79 G C -0.806 174.113 174.900 0.032 0.000 1.439 79 G CA -0.517 44.609 45.100 0.044 0.000 1.056 79 G HN 0.517 nan 8.290 nan 0.000 0.555 80 L N 0.095 121.307 121.223 -0.019 0.000 2.464 80 L HA 0.540 4.780 4.340 -0.166 0.000 0.264 80 L C 0.787 177.689 176.870 0.054 0.000 1.199 80 L CA 0.176 54.999 54.840 -0.028 0.000 0.818 80 L CB 1.053 42.982 42.059 -0.216 0.000 1.102 80 L HN 0.658 nan 8.230 nan 0.000 0.473 81 A N 2.259 125.085 122.820 0.009 0.000 2.449 81 A HA 0.796 5.016 4.320 -0.166 0.000 0.302 81 A C -1.408 176.088 177.584 -0.147 0.000 1.048 81 A CA -0.535 51.440 52.037 -0.104 0.000 0.708 81 A CB 1.630 20.558 19.000 -0.120 0.000 1.274 81 A HN 0.343 nan 8.150 nan 0.000 0.410 82 V N 1.826 121.582 119.914 -0.262 0.000 2.555 82 V HA 0.630 4.650 4.120 -0.166 0.000 0.302 82 V C -1.188 174.710 176.094 -0.327 0.000 1.038 82 V CA -0.364 61.848 62.300 -0.146 0.000 0.887 82 V CB 1.172 32.999 31.823 0.006 0.000 0.991 82 V HN 0.818 nan 8.190 nan 0.000 0.434 83 Y N 0.933 121.244 120.300 0.018 0.000 2.553 83 Y HA 0.590 5.040 4.550 -0.168 0.000 0.347 83 Y C 0.640 176.571 175.900 0.051 0.000 1.019 83 Y CA -0.783 57.331 58.100 0.023 0.000 1.032 83 Y CB 2.229 40.694 38.460 0.009 0.000 1.284 83 Y HN 0.710 nan 8.280 nan 0.000 0.466 84 S N 0.564 116.405 115.700 0.235 0.000 2.661 84 S HA 0.341 4.711 4.470 -0.166 0.000 0.265 84 S C 0.799 175.503 174.600 0.173 0.000 1.225 84 S CA -0.714 57.595 58.200 0.181 0.000 0.986 84 S CB 0.524 63.811 63.200 0.145 0.000 1.008 84 S HN 0.738 nan 8.310 nan 0.000 0.565 85 L N 0.580 121.898 121.223 0.159 0.000 2.201 85 L HA -0.082 4.159 4.340 -0.166 0.000 0.212 85 L C 2.400 179.384 176.870 0.191 0.000 1.105 85 L CA 1.367 56.296 54.840 0.148 0.000 0.775 85 L CB -0.781 41.395 42.059 0.195 0.000 0.913 85 L HN 0.822 nan 8.230 nan 0.000 0.440 86 E N -0.237 120.071 120.200 0.181 0.000 2.482 86 E HA 0.049 4.299 4.350 -0.166 0.000 0.196 86 E C 1.429 178.113 176.600 0.139 0.000 1.047 86 E CA 0.676 57.176 56.400 0.166 0.000 0.869 86 E CB 0.001 29.780 29.700 0.132 0.000 0.836 86 E HN 0.347 nan 8.360 nan 0.000 0.520 87 G N 1.076 109.958 108.800 0.137 0.000 2.176 87 G HA2 -0.320 3.540 3.960 -0.166 0.000 0.232 87 G HA3 -0.320 3.540 3.960 -0.166 0.000 0.232 87 G C 0.186 175.214 174.900 0.215 0.000 0.986 87 G CA 0.003 45.171 45.100 0.114 0.000 0.643 87 G HN 0.241 nan 8.290 nan 0.000 0.522 88 K N 1.217 121.742 120.400 0.208 0.000 2.322 88 K HA 0.563 4.783 4.320 -0.166 0.000 0.283 88 K C 0.937 177.666 176.600 0.215 0.000 1.042 88 K CA -0.503 55.896 56.287 0.186 0.000 0.958 88 K CB 0.374 32.937 32.500 0.105 0.000 0.984 88 K HN 0.159 nan 8.250 nan 0.000 0.473 89 M N 7.302 126.990 119.600 0.146 0.000 2.184 89 M HA 0.056 4.436 4.480 -0.166 0.000 0.351 89 M C -0.343 175.833 176.300 -0.207 0.000 1.395 89 M CA 0.256 55.454 55.300 -0.169 0.000 1.117 89 M CB 0.318 32.782 32.600 -0.226 0.000 1.708 89 M HN 0.808 nan 8.290 nan 0.000 0.468 90 L N 4.093 125.148 121.223 -0.280 0.000 2.269 90 L HA 0.128 4.368 4.340 -0.166 0.000 0.200 90 L C 0.181 176.620 176.870 -0.720 0.000 1.069 90 L CA 0.452 55.063 54.840 -0.381 0.000 0.804 90 L CB -0.127 41.805 42.059 -0.213 0.000 0.987 90 L HN 0.700 nan 8.230 nan 0.000 0.468 91 H N -1.941 116.967 119.070 -0.269 0.000 2.851 91 H HA 0.521 4.977 4.556 -0.167 0.000 0.372 91 H C -1.102 173.948 175.328 -0.463 0.000 1.158 91 H CA -0.363 55.465 56.048 -0.366 0.000 1.159 91 H CB 2.179 31.730 29.762 -0.353 0.000 1.757 91 H HN -0.210 nan 8.280 nan 0.000 0.546 92 S N 1.491 116.902 115.700 -0.481 0.000 2.547 92 S HA 0.497 4.867 4.470 -0.166 0.000 0.281 92 S C -1.808 172.264 174.600 -0.880 0.000 1.118 92 S CA -0.598 57.310 58.200 -0.487 0.000 0.947 92 S CB 0.464 63.509 63.200 -0.258 0.000 1.053 92 S HN 0.452 nan 8.310 nan 0.000 0.482 93 Y N 3.208 123.249 120.300 -0.432 0.000 2.364 93 Y HA 0.433 4.883 4.550 -0.165 0.000 0.340 93 Y C 0.917 176.537 175.900 -0.467 0.000 0.975 93 Y CA -0.749 57.063 58.100 -0.480 0.000 1.089 93 Y CB 1.259 39.541 38.460 -0.296 0.000 1.192 93 Y HN 0.694 nan 8.280 nan 0.000 0.454 94 H N 1.135 120.261 119.070 0.094 0.000 2.507 94 H HA 0.233 4.689 4.556 -0.167 0.000 0.294 94 H C -0.423 174.941 175.328 0.060 0.000 1.064 94 H CA -0.113 55.968 56.048 0.056 0.000 1.138 94 H CB 0.077 29.853 29.762 0.024 0.000 1.515 94 H HN 0.450 nan 8.280 nan 0.000 0.547 95 T N 0.775 115.400 114.554 0.119 0.000 2.779 95 T HA 0.545 4.795 4.350 -0.166 0.000 0.280 95 T C 0.621 175.356 174.700 0.058 0.000 0.987 95 T CA -0.019 62.132 62.100 0.085 0.000 0.966 95 T CB 2.068 70.979 68.868 0.072 0.000 0.933 95 T HN 0.650 nan 8.240 nan 0.000 0.442 96 G N 2.071 110.900 108.800 0.047 0.000 2.663 96 G HA2 -0.011 3.849 3.960 -0.166 0.000 0.686 96 G HA3 -0.011 3.849 3.960 -0.166 0.000 0.686 96 G C -0.864 174.059 174.900 0.038 0.000 1.288 96 G CA -0.997 44.123 45.100 0.033 0.000 0.836 96 G HN 0.654 nan 8.290 nan 0.000 0.584 97 K N 0.637 121.055 120.400 0.030 0.000 2.800 97 K HA 0.477 4.697 4.320 -0.166 0.000 0.185 97 K C 0.386 177.009 176.600 0.038 0.000 1.082 97 K CA -0.601 55.711 56.287 0.041 0.000 0.978 97 K CB 0.184 32.707 32.500 0.038 0.000 1.364 97 K HN 0.391 nan 8.250 nan 0.000 0.592 98 L N 1.644 122.886 121.223 0.032 0.000 2.367 98 L HA 0.201 4.441 4.340 -0.166 0.000 0.275 98 L C 1.224 178.120 176.870 0.043 0.000 1.129 98 L CA 0.250 55.099 54.840 0.015 0.000 0.839 98 L CB 0.694 42.749 42.059 -0.006 0.000 1.133 98 L HN 0.470 nan 8.230 nan 0.000 0.453 99 N N 2.819 121.546 118.700 0.045 0.000 2.335 99 N HA 0.018 4.658 4.740 -0.166 0.000 0.197 99 N C 0.057 175.607 175.510 0.066 0.000 1.045 99 N CA 0.718 53.815 53.050 0.077 0.000 0.928 99 N CB 0.399 38.957 38.487 0.118 0.000 1.118 99 N HN 0.587 nan 8.380 nan 0.000 0.471 100 N N -0.138 118.604 118.700 0.071 0.000 2.362 100 N HA 0.295 4.935 4.740 -0.166 0.000 0.298 100 N C -1.701 173.876 175.510 0.112 0.000 1.048 100 N CA -0.456 52.665 53.050 0.119 0.000 0.858 100 N CB 2.272 40.864 38.487 0.176 0.000 1.218 100 N HN 0.084 nan 8.380 nan 0.000 0.488 101 V N 1.277 121.260 119.914 0.116 0.000 2.628 101 V HA 0.590 4.610 4.120 -0.166 0.000 0.306 101 V C -1.099 175.109 176.094 0.189 0.000 1.045 101 V CA -0.407 61.949 62.300 0.093 0.000 0.905 101 V CB 1.942 33.777 31.823 0.020 0.000 0.997 101 V HN 0.642 nan 8.190 nan 0.000 0.436 102 D N 3.575 124.131 120.400 0.261 0.000 2.581 102 D HA 0.604 5.144 4.640 -0.166 0.000 0.232 102 D C -1.022 175.394 176.300 0.193 0.000 1.143 102 D CA -0.261 53.893 54.000 0.255 0.000 0.881 102 D CB 2.293 43.291 40.800 0.330 0.000 1.500 102 D HN 0.786 nan 8.370 nan 0.000 0.458 103 I N -0.959 119.694 120.570 0.137 0.000 2.934 103 I HA 0.787 4.857 4.170 -0.166 0.000 0.306 103 I C -1.411 174.713 176.117 0.012 0.000 1.110 103 I CA -0.528 60.797 61.300 0.041 0.000 1.019 103 I CB 2.077 40.057 38.000 -0.033 0.000 1.227 103 I HN 0.098 nan 8.210 nan 0.000 0.434 104 R N 3.163 123.617 120.500 -0.077 0.000 2.707 104 R HA 0.495 4.735 4.340 -0.166 0.000 0.272 104 R C -1.880 174.337 176.300 -0.139 0.000 1.011 104 R CA -0.905 55.200 56.100 0.009 0.000 0.893 104 R CB 1.688 32.144 30.300 0.261 0.000 1.233 104 R HN 0.734 nan 8.270 nan 0.000 0.464 105 Y N 0.215 120.613 120.300 0.165 0.000 2.534 105 Y HA 0.222 4.672 4.550 -0.166 0.000 0.329 105 Y C 0.550 176.529 175.900 0.132 0.000 1.154 105 Y CA -0.615 57.569 58.100 0.139 0.000 1.192 105 Y CB 0.897 39.402 38.460 0.074 0.000 1.275 105 Y HN 0.583 nan 8.280 nan 0.000 0.491 106 D N 0.396 120.958 120.400 0.270 0.000 2.701 106 D HA -0.279 4.261 4.640 -0.166 0.000 0.235 106 D C -0.751 175.610 176.300 0.102 0.000 1.155 106 D CA 0.642 54.743 54.000 0.168 0.000 0.649 106 D CB -1.366 39.518 40.800 0.140 0.000 1.050 106 D HN 0.365 nan 8.370 nan 0.000 0.425 107 F N 1.715 121.569 119.950 -0.160 0.000 2.502 107 F HA 0.219 4.645 4.527 -0.168 0.000 0.371 107 F C -1.637 174.041 175.800 -0.204 0.000 1.083 107 F CA -1.904 55.843 58.000 -0.422 0.000 1.174 107 F CB 0.766 39.412 39.000 -0.589 0.000 1.096 107 F HN -0.168 nan 8.300 nan 0.000 0.545 108 P HA 0.020 nan 4.420 nan 0.000 0.273 108 P C -0.788 176.413 177.300 -0.166 0.000 1.319 108 P CA -0.072 62.875 63.100 -0.256 0.000 0.885 108 P CB 0.956 32.496 31.700 -0.266 0.000 1.015 109 L N 5.025 126.279 121.223 0.051 0.000 2.360 109 L HA 0.299 4.539 4.340 -0.166 0.000 0.265 109 L C -0.322 176.558 176.870 0.016 0.000 1.066 109 L CA -0.436 54.471 54.840 0.110 0.000 0.929 109 L CB -1.003 41.137 42.059 0.136 0.000 1.306 109 L HN 0.267 nan 8.230 nan 0.000 0.434 110 N N 4.074 122.769 118.700 -0.009 0.000 2.601 110 N HA -0.153 4.487 4.740 -0.166 0.000 0.298 110 N C 1.101 176.595 175.510 -0.028 0.000 1.227 110 N CA 0.942 53.976 53.050 -0.027 0.000 0.732 110 N CB -0.646 37.820 38.487 -0.034 0.000 0.964 110 N HN 1.033 nan 8.380 nan 0.000 0.549 111 G N 0.225 109.008 108.800 -0.027 0.000 2.358 111 G HA2 -0.340 3.521 3.960 -0.166 0.000 0.224 111 G HA3 -0.340 3.521 3.960 -0.166 0.000 0.224 111 G C 0.049 174.939 174.900 -0.016 0.000 1.073 111 G CA 0.678 45.765 45.100 -0.022 0.000 0.635 111 G HN 0.582 nan 8.290 nan 0.000 0.509 112 K N 0.063 120.456 120.400 -0.012 0.000 2.306 112 K HA 0.702 4.922 4.320 -0.166 0.000 0.236 112 K C -0.630 175.975 176.600 0.008 0.000 1.013 112 K CA -0.852 55.435 56.287 -0.000 0.000 0.857 112 K CB 1.650 34.151 32.500 0.002 0.000 1.214 112 K HN 0.058 nan 8.250 nan 0.000 0.449 113 K N 1.750 122.164 120.400 0.024 0.000 2.394 113 K HA 0.292 4.512 4.320 -0.166 0.000 0.260 113 K C -0.902 175.739 176.600 0.068 0.000 0.967 113 K CA -0.651 55.661 56.287 0.041 0.000 0.855 113 K CB 1.521 34.048 32.500 0.045 0.000 1.101 113 K HN 0.404 nan 8.250 nan 0.000 0.433 114 V N -0.686 119.277 119.914 0.081 0.000 2.581 114 V HA 0.454 4.474 4.120 -0.166 0.000 0.303 114 V C -0.452 175.687 176.094 0.074 0.000 1.041 114 V CA -1.014 61.324 62.300 0.064 0.000 0.907 114 V CB 1.801 33.633 31.823 0.014 0.000 0.994 114 V HN 0.518 nan 8.190 nan 0.000 0.442 115 D N 4.186 124.633 120.400 0.078 0.000 2.264 115 D HA 0.529 5.069 4.640 -0.166 0.000 0.250 115 D C 0.004 176.263 176.300 -0.068 0.000 1.113 115 D CA 0.277 54.315 54.000 0.063 0.000 0.871 115 D CB 1.863 42.819 40.800 0.261 0.000 1.167 115 D HN 0.840 nan 8.370 nan 0.000 0.447 116 I N -1.658 118.849 120.570 -0.105 0.000 2.474 116 I HA 0.740 4.810 4.170 -0.166 0.000 0.294 116 I C -0.638 175.429 176.117 -0.083 0.000 1.005 116 I CA -1.227 59.996 61.300 -0.128 0.000 1.113 116 I CB 2.136 40.015 38.000 -0.203 0.000 1.289 116 I HN 0.186 nan 8.210 nan 0.000 0.436 117 A N 4.717 127.507 122.820 -0.051 0.000 2.287 117 A HA 0.917 5.137 4.320 -0.166 0.000 0.317 117 A C -0.325 177.300 177.584 0.070 0.000 1.220 117 A CA -0.434 51.607 52.037 0.006 0.000 0.835 117 A CB 0.976 19.951 19.000 -0.042 0.000 1.180 117 A HN 1.128 nan 8.150 nan 0.000 0.500 118 A N 1.550 124.407 122.820 0.063 0.000 2.435 118 A HA 0.968 5.188 4.320 -0.166 0.000 0.304 118 A C -0.207 177.155 177.584 -0.369 0.000 1.064 118 A CA 0.042 52.036 52.037 -0.071 0.000 0.727 118 A CB 1.534 20.559 19.000 0.042 0.000 1.284 118 A HN 2.405 nan 8.150 nan 0.000 0.415 119 A N 0.522 122.947 122.820 -0.658 0.000 2.594 119 A HA 0.841 5.061 4.320 -0.166 0.000 0.291 119 A C -0.125 176.953 177.584 -0.843 0.000 1.105 119 A CA 0.041 51.594 52.037 -0.806 0.000 0.694 119 A CB 1.019 19.866 19.000 -0.254 0.000 1.291 119 A HN 1.987 nan 8.150 nan 0.000 0.410 120 S N 1.172 116.534 115.700 -0.564 0.000 2.499 120 S HA 0.554 4.924 4.470 -0.166 0.000 0.279 120 S C -0.358 174.173 174.600 -0.115 0.000 1.219 120 S CA -0.631 57.426 58.200 -0.237 0.000 1.062 120 S CB 0.847 64.058 63.200 0.017 0.000 0.978 120 S HN 0.678 nan 8.310 nan 0.000 0.489 121 N N 0.800 119.443 118.700 -0.094 0.000 2.362 121 N HA 0.384 5.024 4.740 -0.166 0.000 0.298 121 N C 0.156 175.654 175.510 -0.019 0.000 1.048 121 N CA -0.837 52.182 53.050 -0.052 0.000 0.858 121 N CB 1.289 39.730 38.487 -0.076 0.000 1.218 121 N HN 0.581 nan 8.380 nan 0.000 0.488 122 R N 1.014 121.518 120.500 0.006 0.000 2.476 122 R HA 0.169 4.409 4.340 -0.166 0.000 0.276 122 R C -0.111 176.193 176.300 0.006 0.000 0.941 122 R CA -0.081 56.028 56.100 0.014 0.000 1.088 122 R CB -0.024 30.298 30.300 0.038 0.000 1.216 122 R HN 0.550 nan 8.270 nan 0.000 0.533 123 S N 1.202 116.903 115.700 0.002 0.000 2.552 123 S HA -0.042 4.328 4.470 -0.166 0.000 0.289 123 S C 0.078 174.675 174.600 -0.006 0.000 1.304 123 S CA 0.443 58.644 58.200 0.002 0.000 1.063 123 S CB 0.206 63.407 63.200 0.003 0.000 0.848 123 S HN 0.379 nan 8.310 nan 0.000 0.499 124 E N 2.475 122.674 120.200 -0.002 0.000 2.360 124 E HA -0.243 4.007 4.350 -0.166 0.000 0.238 124 E C 0.844 177.439 176.600 -0.009 0.000 1.186 124 E CA 0.652 57.049 56.400 -0.006 0.000 0.719 124 E CB -1.815 27.879 29.700 -0.009 0.000 1.236 124 E HN 1.224 nan 8.360 nan 0.000 0.386 125 G N -0.966 107.830 108.800 -0.007 0.000 2.220 125 G HA2 -0.398 3.462 3.960 -0.166 0.000 0.269 125 G HA3 -0.398 3.462 3.960 -0.166 0.000 0.269 125 G C 0.521 175.414 174.900 -0.013 0.000 0.977 125 G CA 0.793 45.887 45.100 -0.009 0.000 0.634 125 G HN 0.166 nan 8.290 nan 0.000 0.539 126 K N 0.785 121.174 120.400 -0.018 0.000 2.126 126 K HA 0.377 4.597 4.320 -0.166 0.000 0.257 126 K C -0.056 176.529 176.600 -0.025 0.000 1.007 126 K CA -0.431 55.840 56.287 -0.026 0.000 0.928 126 K CB 0.393 32.870 32.500 -0.039 0.000 1.013 126 K HN 0.209 nan 8.250 nan 0.000 0.473 127 N N 1.951 120.633 118.700 -0.031 0.000 2.791 127 N HA 0.106 4.746 4.740 -0.166 0.000 0.265 127 N C -0.842 174.635 175.510 -0.056 0.000 1.580 127 N CA -0.183 52.851 53.050 -0.027 0.000 0.809 127 N CB 1.216 39.700 38.487 -0.006 0.000 1.178 127 N HN 0.548 nan 8.380 nan 0.000 0.499 128 T N -1.700 112.803 114.554 -0.085 0.000 2.937 128 T HA 0.740 4.990 4.350 -0.166 0.000 0.283 128 T C 0.378 174.978 174.700 -0.167 0.000 1.012 128 T CA -0.839 61.177 62.100 -0.140 0.000 0.997 128 T CB 1.669 70.446 68.868 -0.151 0.000 1.136 128 T HN 0.231 nan 8.240 nan 0.000 0.551 129 I N -1.265 119.167 120.570 -0.230 0.000 2.411 129 I HA 0.548 4.618 4.170 -0.166 0.000 0.284 129 I C -0.455 175.475 176.117 -0.313 0.000 1.012 129 I CA -0.791 60.353 61.300 -0.259 0.000 1.119 129 I CB 1.450 39.364 38.000 -0.144 0.000 1.261 129 I HN 0.403 nan 8.210 nan 0.000 0.448 130 E N 6.888 126.872 120.200 -0.359 0.000 2.349 130 E HA 0.532 4.782 4.350 -0.166 0.000 0.265 130 E C -0.600 175.678 176.600 -0.538 0.000 1.064 130 E CA -0.271 55.851 56.400 -0.464 0.000 0.886 130 E CB 2.152 31.581 29.700 -0.452 0.000 1.036 130 E HN 0.668 nan 8.360 nan 0.000 0.413 131 I N 2.101 122.253 120.570 -0.698 0.000 2.569 131 I HA 0.285 4.355 4.170 -0.166 0.000 0.290 131 I C -1.075 174.613 176.117 -0.715 0.000 1.088 131 I CA -0.772 60.201 61.300 -0.545 0.000 1.047 131 I CB 1.158 38.929 38.000 -0.381 0.000 1.237 131 I HN 0.353 nan 8.210 nan 0.000 0.421 132 Y N 3.514 123.674 120.300 -0.234 0.000 2.524 132 Y HA 0.769 5.219 4.550 -0.167 0.000 0.344 132 Y C 0.230 175.991 175.900 -0.231 0.000 1.012 132 Y CA -1.053 56.904 58.100 -0.239 0.000 1.068 132 Y CB 1.916 40.211 38.460 -0.275 0.000 1.249 132 Y HN 0.543 nan 8.280 nan 0.000 0.468 133 A N 2.468 125.256 122.820 -0.054 0.000 2.305 133 A HA 0.707 4.927 4.320 -0.166 0.000 0.322 133 A C -0.793 176.696 177.584 -0.158 0.000 1.187 133 A CA -0.638 51.331 52.037 -0.113 0.000 0.825 133 A CB 0.032 18.969 19.000 -0.104 0.000 1.164 133 A HN 0.729 nan 8.150 nan 0.000 0.498 134 I N 2.327 122.759 120.570 -0.230 0.000 2.312 134 I HA 0.133 4.204 4.170 -0.166 0.000 0.291 134 I C -0.241 175.636 176.117 -0.400 0.000 1.031 134 I CA -0.320 60.742 61.300 -0.396 0.000 1.293 134 I CB 1.081 38.682 38.000 -0.666 0.000 1.403 134 I HN 0.553 nan 8.210 nan 0.000 0.484 135 D N 5.549 125.737 120.400 -0.353 0.000 2.339 135 D HA 0.155 4.696 4.640 -0.166 0.000 0.241 135 D C 1.062 177.144 176.300 -0.364 0.000 1.183 135 D CA -0.030 53.811 54.000 -0.266 0.000 0.859 135 D CB 1.825 42.513 40.800 -0.187 0.000 1.067 135 D HN 0.687 nan 8.370 nan 0.000 0.484 136 G N 4.307 112.921 108.800 -0.309 0.000 2.480 136 G HA2 -0.295 3.565 3.960 -0.166 0.000 0.216 136 G HA3 -0.295 3.565 3.960 -0.166 0.000 0.216 136 G C 1.441 176.334 174.900 -0.012 0.000 1.200 136 G CA 0.835 45.792 45.100 -0.238 0.000 0.782 136 G HN 0.522 nan 8.290 nan 0.000 0.554 137 K N 0.249 120.669 120.400 0.033 0.000 1.991 137 K HA -0.119 4.102 4.320 -0.166 0.000 0.212 137 K C 2.428 179.057 176.600 0.048 0.000 1.049 137 K CA 1.702 58.025 56.287 0.059 0.000 0.932 137 K CB -0.115 32.412 32.500 0.045 0.000 0.717 137 K HN 0.241 nan 8.250 nan 0.000 0.441 138 N N -0.942 117.764 118.700 0.009 0.000 2.250 138 N HA -0.036 4.604 4.740 -0.166 0.000 0.181 138 N C 0.951 176.515 175.510 0.091 0.000 1.017 138 N CA 1.366 54.443 53.050 0.044 0.000 0.866 138 N CB 0.331 38.809 38.487 -0.016 0.000 0.985 138 N HN 0.446 nan 8.380 nan 0.000 0.429 139 G N 1.304 110.077 108.800 -0.044 0.000 2.165 139 G HA2 -0.231 3.629 3.960 -0.166 0.000 0.226 139 G HA3 -0.231 3.629 3.960 -0.166 0.000 0.226 139 G C 0.080 174.883 174.900 -0.162 0.000 1.035 139 G CA 0.515 45.590 45.100 -0.041 0.000 0.744 139 G HN 0.524 nan 8.290 nan 0.000 0.501 140 T N -1.455 112.920 114.554 -0.299 0.000 2.945 140 T HA 0.811 5.061 4.350 -0.166 0.000 0.286 140 T C 0.042 174.596 174.700 -0.243 0.000 1.025 140 T CA -0.925 60.972 62.100 -0.338 0.000 1.039 140 T CB 2.714 71.374 68.868 -0.346 0.000 1.068 140 T HN 0.513 nan 8.240 nan 0.000 0.497 141 L N 1.968 123.048 121.223 -0.239 0.000 2.346 141 L HA 0.539 4.779 4.340 -0.166 0.000 0.274 141 L C -0.340 176.384 176.870 -0.243 0.000 1.007 141 L CA -0.980 53.661 54.840 -0.330 0.000 0.818 141 L CB 1.954 43.638 42.059 -0.625 0.000 1.284 141 L HN 0.712 nan 8.230 nan 0.000 0.424 142 Q N 1.931 121.672 119.800 -0.097 0.000 2.292 142 Q HA 0.316 4.556 4.340 -0.166 0.000 0.270 142 Q C -0.790 175.216 176.000 0.009 0.000 1.024 142 Q CA -0.537 55.242 55.803 -0.039 0.000 0.768 142 Q CB 1.830 30.529 28.738 -0.065 0.000 1.250 142 Q HN 0.485 nan 8.270 nan 0.000 0.447 143 S N 3.192 118.895 115.700 0.004 0.000 2.544 143 S HA 0.136 4.506 4.470 -0.166 0.000 0.290 143 S C 0.973 175.485 174.600 -0.147 0.000 1.276 143 S CA -0.238 57.843 58.200 -0.198 0.000 1.075 143 S CB -0.278 62.804 63.200 -0.198 0.000 0.849 143 S HN 0.645 nan 8.310 nan 0.000 0.494 144 I N 2.354 122.804 120.570 -0.200 0.000 3.936 144 I HA 0.284 4.354 4.170 -0.166 0.000 0.330 144 I C 0.479 176.581 176.117 -0.026 0.000 1.509 144 I CA -0.730 60.526 61.300 -0.073 0.000 1.126 144 I CB -0.216 37.716 38.000 -0.113 0.000 1.115 144 I HN 0.489 nan 8.210 nan 0.000 0.424 145 T N -2.148 112.301 114.554 -0.175 0.000 2.927 145 T HA 0.255 4.506 4.350 -0.166 0.000 0.281 145 T C -0.029 174.393 174.700 -0.464 0.000 0.998 145 T CA -0.536 61.417 62.100 -0.245 0.000 1.019 145 T CB 2.006 70.693 68.868 -0.301 0.000 1.061 145 T HN 0.062 nan 8.240 nan 0.000 0.518 146 D N 2.483 122.492 120.400 -0.651 0.000 2.382 146 D HA 0.127 4.667 4.640 -0.166 0.000 0.259 146 D C -1.019 174.943 176.300 -0.563 0.000 1.224 146 D CA -1.937 51.458 54.000 -1.009 0.000 0.894 146 D CB 1.297 41.726 40.800 -0.618 0.000 1.127 146 D HN 0.292 nan 8.370 nan 0.000 0.487 147 P HA -0.091 nan 4.420 nan 0.000 0.225 147 P C 0.553 177.733 177.300 -0.200 0.000 1.148 147 P CA 0.654 63.595 63.100 -0.265 0.000 0.779 147 P CB 0.632 32.223 31.700 -0.181 0.000 0.780 148 N N -0.248 118.322 118.700 -0.217 0.000 2.387 148 N HA 0.016 4.656 4.740 -0.166 0.000 0.176 148 N C 1.010 176.439 175.510 -0.135 0.000 1.022 148 N CA 0.460 53.426 53.050 -0.141 0.000 0.883 148 N CB 0.218 38.640 38.487 -0.108 0.000 1.019 148 N HN 0.130 nan 8.380 nan 0.000 0.435 149 R N 1.631 122.025 120.500 -0.175 0.000 2.587 149 R HA 0.291 4.531 4.340 -0.166 0.000 0.283 149 R C -2.425 173.773 176.300 -0.169 0.000 1.472 149 R CA -1.290 54.725 56.100 -0.142 0.000 1.578 149 R CB 1.462 31.694 30.300 -0.113 0.000 1.130 149 R HN 0.145 nan 8.270 nan 0.000 0.602 150 P HA 0.096 nan 4.420 nan 0.000 0.273 150 P C 0.011 177.207 177.300 -0.172 0.000 1.250 150 P CA -0.165 62.824 63.100 -0.185 0.000 0.793 150 P CB 1.105 32.704 31.700 -0.169 0.000 1.011 151 I N 0.570 121.010 120.570 -0.216 0.000 2.243 151 I HA 0.226 4.296 4.170 -0.166 0.000 0.297 151 I C 0.919 176.865 176.117 -0.285 0.000 1.161 151 I CA -0.390 60.746 61.300 -0.273 0.000 1.298 151 I CB -0.187 37.592 38.000 -0.367 0.000 1.475 151 I HN 0.284 nan 8.210 nan 0.000 0.561 152 A N 4.407 127.120 122.820 -0.178 0.000 2.316 152 A HA 0.629 4.849 4.320 -0.166 0.000 0.284 152 A C 0.093 177.641 177.584 -0.061 0.000 1.115 152 A CA -0.280 51.687 52.037 -0.116 0.000 0.812 152 A CB 1.174 20.134 19.000 -0.065 0.000 1.064 152 A HN 0.526 nan 8.150 nan 0.000 0.489 153 S N 0.046 115.733 115.700 -0.022 0.000 2.621 153 S HA 0.572 4.942 4.470 -0.166 0.000 0.302 153 S C 0.781 175.411 174.600 0.050 0.000 1.093 153 S CA 0.041 58.284 58.200 0.072 0.000 1.017 153 S CB 1.528 64.766 63.200 0.063 0.000 1.077 153 S HN 1.510 nan 8.310 nan 0.000 0.517 154 A N 3.362 126.217 122.820 0.059 0.000 2.251 154 A HA 0.368 4.588 4.320 -0.166 0.000 0.209 154 A C 0.556 178.150 177.584 0.017 0.000 1.187 154 A CA -0.018 52.035 52.037 0.027 0.000 0.823 154 A CB -0.586 18.424 19.000 0.017 0.000 0.846 154 A HN 0.769 nan 8.150 nan 0.000 0.486 155 I N 0.733 121.316 120.570 0.022 0.000 2.496 155 I HA 0.042 4.112 4.170 -0.166 0.000 0.285 155 I C 0.396 176.521 176.117 0.013 0.000 1.080 155 I CA -0.544 60.767 61.300 0.018 0.000 1.404 155 I CB 0.886 38.902 38.000 0.028 0.000 1.403 155 I HN 0.118 nan 8.210 nan 0.000 0.539 156 D N 3.881 124.285 120.400 0.007 0.000 2.182 156 D HA -0.159 4.382 4.640 -0.166 0.000 0.201 156 D C 0.626 176.924 176.300 -0.003 0.000 0.986 156 D CA 1.530 55.530 54.000 -0.000 0.000 0.847 156 D CB 0.115 40.913 40.800 -0.005 0.000 0.942 156 D HN 0.582 nan 8.370 nan 0.000 0.467 157 E N 0.266 120.466 120.200 -0.001 0.000 2.542 157 E HA 0.239 4.490 4.350 -0.166 0.000 0.298 157 E C -0.916 175.701 176.600 0.029 0.000 0.980 157 E CA -0.459 55.938 56.400 -0.004 0.000 0.792 157 E CB 1.232 30.906 29.700 -0.044 0.000 1.463 157 E HN -0.129 nan 8.360 nan 0.000 0.389 158 V N 2.549 122.498 119.914 0.060 0.000 2.740 158 V HA 0.203 4.223 4.120 -0.166 0.000 0.303 158 V C -0.149 176.074 176.094 0.216 0.000 1.054 158 V CA 0.093 62.463 62.300 0.117 0.000 1.106 158 V CB 0.490 32.368 31.823 0.092 0.000 0.957 158 V HN 0.693 nan 8.190 nan 0.000 0.486 159 Y N 3.430 123.778 120.300 0.081 0.000 2.888 159 Y HA 0.643 5.085 4.550 -0.180 0.000 0.125 159 Y C 1.629 177.614 175.900 0.140 0.000 0.880 159 Y CA 0.063 58.221 58.100 0.096 0.000 1.860 159 Y CB 0.008 38.521 38.460 0.089 0.000 1.224 159 Y HN 0.892 nan 8.280 nan 0.000 0.288 160 G N 0.565 109.459 108.800 0.157 0.000 2.614 160 G HA2 0.293 4.153 3.960 -0.166 0.000 0.239 160 G HA3 0.293 4.153 3.960 -0.166 0.000 0.239 160 G C -1.596 173.442 174.900 0.229 0.000 1.240 160 G CA 0.169 45.314 45.100 0.075 0.000 0.842 160 G HN 0.250 nan 8.290 nan 0.000 0.584 161 F N -0.088 119.894 119.950 0.052 0.000 2.641 161 F HA 0.623 5.052 4.527 -0.163 0.000 0.308 161 F C -0.354 175.509 175.800 0.106 0.000 1.105 161 F CA -0.652 57.393 58.000 0.075 0.000 0.964 161 F CB 2.301 41.335 39.000 0.057 0.000 1.294 161 F HN 0.734 nan 8.300 nan 0.000 0.442 162 S N 4.173 119.401 115.700 -0.787 0.000 2.552 162 S HA 0.728 5.099 4.470 -0.166 0.000 0.272 162 S C -2.379 171.875 174.600 -0.576 0.000 1.150 162 S CA -0.522 57.453 58.200 -0.375 0.000 0.849 162 S CB 1.253 64.417 63.200 -0.060 0.000 1.113 162 S HN 0.693 nan 8.310 nan 0.000 0.458 163 L N 2.951 124.112 121.223 -0.104 0.000 2.335 163 L HA 0.844 5.084 4.340 -0.166 0.000 0.268 163 L C -1.044 176.004 176.870 0.296 0.000 1.016 163 L CA -0.380 54.519 54.840 0.098 0.000 0.805 163 L CB 1.520 43.717 42.059 0.231 0.000 1.311 163 L HN 0.806 nan 8.230 nan 0.000 0.456 164 Y N 0.654 121.096 120.300 0.237 0.000 2.521 164 Y HA 0.330 4.785 4.550 -0.159 0.000 0.328 164 Y C -1.487 174.626 175.900 0.356 0.000 1.151 164 Y CA -1.091 57.170 58.100 0.268 0.000 1.054 164 Y CB 0.947 39.540 38.460 0.223 0.000 1.338 164 Y HN 0.690 nan 8.280 nan 0.000 0.453 165 H N 4.606 123.385 119.070 -0.485 0.000 2.953 165 H HA 0.362 4.817 4.556 -0.168 0.000 0.290 165 H C -1.013 173.821 175.328 -0.824 0.000 1.113 165 H CA -0.306 55.350 56.048 -0.655 0.000 1.454 165 H CB 1.184 30.631 29.762 -0.526 0.000 1.525 165 H HN 0.695 nan 8.280 nan 0.000 0.505 166 S N 3.422 118.481 115.700 -1.068 0.000 2.555 166 S HA -0.051 4.320 4.470 -0.166 0.000 0.293 166 S C 1.229 175.460 174.600 -0.614 0.000 1.248 166 S CA -0.204 57.585 58.200 -0.686 0.000 1.096 166 S CB 0.687 63.773 63.200 -0.189 0.000 0.881 166 S HN 0.739 nan 8.310 nan 0.000 0.498 167 Q N 3.554 123.099 119.800 -0.424 0.000 2.482 167 Q HA 0.017 4.257 4.340 -0.166 0.000 0.209 167 Q C 1.691 177.568 176.000 -0.205 0.000 0.961 167 Q CA 0.550 56.142 55.803 -0.352 0.000 0.945 167 Q CB 0.083 28.684 28.738 -0.229 0.000 1.012 167 Q HN 0.712 nan 8.270 nan 0.000 0.515 168 K N 0.264 120.579 120.400 -0.142 0.000 2.056 168 K HA -0.057 4.163 4.320 -0.166 0.000 0.205 168 K C 1.925 178.488 176.600 -0.062 0.000 1.035 168 K CA 1.710 57.956 56.287 -0.069 0.000 0.955 168 K CB 0.126 32.618 32.500 -0.012 0.000 0.769 168 K HN 0.209 nan 8.250 nan 0.000 0.447 169 T N -3.173 111.353 114.554 -0.047 0.000 3.054 169 T HA 0.155 4.405 4.350 -0.166 0.000 0.259 169 T C 1.377 176.046 174.700 -0.051 0.000 1.092 169 T CA 0.991 63.080 62.100 -0.017 0.000 1.121 169 T CB 0.240 69.139 68.868 0.053 0.000 0.912 169 T HN 0.476 nan 8.240 nan 0.000 0.489 170 G N 1.480 110.194 108.800 -0.143 0.000 2.176 170 G HA2 -0.228 3.632 3.960 -0.166 0.000 0.253 170 G HA3 -0.228 3.632 3.960 -0.166 0.000 0.253 170 G C 0.036 174.896 174.900 -0.066 0.000 0.979 170 G CA 0.123 45.139 45.100 -0.141 0.000 0.641 170 G HN 0.667 nan 8.290 nan 0.000 0.530 171 K N -0.315 120.050 120.400 -0.058 0.000 2.154 171 K HA 0.556 4.777 4.320 -0.166 0.000 0.264 171 K C -0.540 176.025 176.600 -0.058 0.000 1.008 171 K CA -0.298 55.975 56.287 -0.023 0.000 0.937 171 K CB 0.733 33.175 32.500 -0.097 0.000 1.002 171 K HN 0.188 nan 8.250 nan 0.000 0.469 172 Y N 0.473 120.698 120.300 -0.124 0.000 2.446 172 Y HA 0.355 4.803 4.550 -0.170 0.000 0.338 172 Y C -0.508 175.240 175.900 -0.253 0.000 1.055 172 Y CA -0.567 57.539 58.100 0.010 0.000 1.101 172 Y CB 1.119 39.703 38.460 0.208 0.000 1.221 172 Y HN 0.399 nan 8.280 nan 0.000 0.460 173 Y N -0.028 120.483 120.300 0.350 0.000 2.609 173 Y HA 0.788 5.240 4.550 -0.164 0.000 0.342 173 Y C -0.568 175.467 175.900 0.225 0.000 1.058 173 Y CA -1.594 56.681 58.100 0.291 0.000 1.055 173 Y CB 1.985 40.643 38.460 0.331 0.000 1.292 173 Y HN 0.602 nan 8.280 nan 0.000 0.476 174 A N 3.217 126.230 122.820 0.321 0.000 2.356 174 A HA 0.865 5.085 4.320 -0.166 0.000 0.310 174 A C -1.198 176.394 177.584 0.013 0.000 1.075 174 A CA -0.861 51.239 52.037 0.105 0.000 0.746 174 A CB 0.819 19.965 19.000 0.244 0.000 1.221 174 A HN 0.586 nan 8.150 nan 0.000 0.443 175 M N 3.122 122.554 119.600 -0.281 0.000 2.311 175 M HA 0.624 5.004 4.480 -0.166 0.000 0.325 175 M C -0.637 175.514 176.300 -0.248 0.000 1.061 175 M CA -0.739 54.414 55.300 -0.244 0.000 0.957 175 M CB 0.625 33.186 32.600 -0.065 0.000 1.646 175 M HN 0.405 nan 8.290 nan 0.000 0.434 176 V N -0.026 119.787 119.914 -0.168 0.000 3.046 176 V HA 0.952 4.972 4.120 -0.166 0.000 0.316 176 V C -0.129 175.944 176.094 -0.035 0.000 1.104 176 V CA -0.587 61.730 62.300 0.028 0.000 1.006 176 V CB 1.871 33.770 31.823 0.128 0.000 1.058 176 V HN 0.979 nan 8.190 nan 0.000 0.440 177 T N -0.319 114.297 114.554 0.104 0.000 2.787 177 T HA 0.816 5.066 4.350 -0.166 0.000 0.297 177 T C -0.241 174.563 174.700 0.173 0.000 1.221 177 T CA 0.226 62.410 62.100 0.140 0.000 1.006 177 T CB 1.926 70.919 68.868 0.210 0.000 1.328 177 T HN 1.380 nan 8.240 nan 0.000 0.509 178 G N 0.450 109.349 108.800 0.164 0.000 3.015 178 G HA2 0.515 4.375 3.960 -0.166 0.000 0.281 178 G HA3 0.515 4.375 3.960 -0.166 0.000 0.281 178 G C -0.025 174.944 174.900 0.115 0.000 1.386 178 G CA -0.582 44.598 45.100 0.133 0.000 0.959 178 G HN 0.564 nan 8.290 nan 0.000 0.522 179 K N -0.250 120.140 120.400 -0.016 0.000 2.525 179 K HA 0.056 4.276 4.320 -0.166 0.000 0.192 179 K C 0.737 177.333 176.600 -0.006 0.000 1.029 179 K CA 0.640 56.873 56.287 -0.090 0.000 1.029 179 K CB 0.614 32.995 32.500 -0.198 0.000 0.814 179 K HN 0.622 nan 8.250 nan 0.000 0.503 180 E N -0.573 119.644 120.200 0.028 0.000 2.714 180 E HA 0.141 4.391 4.350 -0.166 0.000 0.219 180 E C 0.269 176.902 176.600 0.057 0.000 0.979 180 E CA 0.051 56.473 56.400 0.036 0.000 1.092 180 E CB 0.973 30.686 29.700 0.021 0.000 1.049 180 E HN 0.343 nan 8.360 nan 0.000 0.487 181 G N 1.833 110.683 108.800 0.082 0.000 2.159 181 G HA2 -0.246 3.614 3.960 -0.166 0.000 0.227 181 G HA3 -0.246 3.614 3.960 -0.166 0.000 0.227 181 G C -0.079 174.880 174.900 0.099 0.000 0.986 181 G CA -0.262 44.892 45.100 0.090 0.000 0.651 181 G HN 0.229 nan 8.290 nan 0.000 0.523 182 E N -0.562 119.690 120.200 0.086 0.000 2.398 182 E HA 0.603 4.853 4.350 -0.166 0.000 0.263 182 E C -0.352 176.296 176.600 0.080 0.000 1.046 182 E CA -0.094 56.348 56.400 0.070 0.000 0.908 182 E CB 0.767 30.489 29.700 0.038 0.000 0.963 182 E HN 0.408 nan 8.360 nan 0.000 0.431 183 F N 0.881 120.707 119.950 -0.206 0.000 2.578 183 F HA 0.432 4.490 4.527 -0.781 0.000 0.311 183 F C -1.038 174.531 175.800 -0.384 0.000 1.094 183 F CA -0.519 57.247 58.000 -0.390 0.000 0.923 183 F CB 1.701 40.180 39.000 -0.868 0.000 1.230 183 F HN 0.370 nan 8.300 nan 0.000 0.450 184 E N 3.631 123.094 120.200 -1.229 0.000 2.331 184 E HA 0.255 4.505 4.350 -0.166 0.000 0.275 184 E C -1.878 174.096 176.600 -1.044 0.000 0.895 184 E CA -0.952 54.903 56.400 -0.907 0.000 0.753 184 E CB 2.565 32.050 29.700 -0.358 0.000 1.216 184 E HN 0.656 nan 8.360 nan 0.000 0.434 185 Q N 2.763 122.101 119.800 -0.769 0.000 2.321 185 Q HA 0.371 4.611 4.340 -0.166 0.000 0.270 185 Q C -1.840 173.977 176.000 -0.305 0.000 1.032 185 Q CA -0.613 54.945 55.803 -0.408 0.000 0.784 185 Q CB 1.129 29.723 28.738 -0.239 0.000 1.264 185 Q HN 0.487 nan 8.270 nan 0.000 0.448 186 Y N 1.151 121.466 120.300 0.024 0.000 2.409 186 Y HA 0.294 4.747 4.550 -0.162 0.000 0.339 186 Y C -0.179 175.830 175.900 0.180 0.000 1.033 186 Y CA -0.787 57.361 58.100 0.080 0.000 1.094 186 Y CB 1.861 40.342 38.460 0.035 0.000 1.210 186 Y HN 0.579 nan 8.280 nan 0.000 0.456 187 E N 3.862 124.213 120.200 0.252 0.000 2.146 187 E HA 0.390 4.640 4.350 -0.166 0.000 0.282 187 E C -1.471 175.168 176.600 0.066 0.000 0.989 187 E CA -0.462 55.973 56.400 0.059 0.000 0.799 187 E CB 0.609 30.327 29.700 0.030 0.000 1.088 187 E HN 0.608 nan 8.360 nan 0.000 0.397 188 L N 5.481 126.728 121.223 0.040 0.000 2.276 188 L HA 0.411 4.651 4.340 -0.166 0.000 0.286 188 L C -0.010 176.978 176.870 0.198 0.000 1.061 188 L CA -0.596 54.306 54.840 0.103 0.000 0.807 188 L CB 0.575 42.677 42.059 0.072 0.000 1.177 188 L HN 0.488 nan 8.230 nan 0.000 0.429 189 N N 2.338 121.151 118.700 0.189 0.000 2.284 189 N HA 0.576 5.216 4.740 -0.166 0.000 0.289 189 N C -1.063 174.591 175.510 0.240 0.000 1.179 189 N CA -0.770 52.405 53.050 0.207 0.000 0.774 189 N CB 2.418 40.957 38.487 0.086 0.000 1.548 189 N HN 0.534 nan 8.380 nan 0.000 0.473 190 A N 0.996 123.961 122.820 0.242 0.000 2.347 190 A HA 0.273 4.493 4.320 -0.166 0.000 0.287 190 A C 0.131 177.771 177.584 0.094 0.000 1.199 190 A CA -0.439 51.718 52.037 0.199 0.000 0.851 190 A CB -0.289 18.822 19.000 0.185 0.000 1.118 190 A HN 0.760 nan 8.150 nan 0.000 0.525 191 D N 2.014 122.466 120.400 0.087 0.000 2.414 191 D HA 0.139 4.679 4.640 -0.166 0.000 0.259 191 D C 0.490 176.813 176.300 0.039 0.000 1.269 191 D CA -0.297 53.741 54.000 0.064 0.000 1.028 191 D CB 0.436 41.283 40.800 0.078 0.000 1.093 191 D HN 0.376 nan 8.370 nan 0.000 0.545 192 K N -1.016 119.403 120.400 0.032 0.000 2.525 192 K HA 0.087 4.307 4.320 -0.166 0.000 0.192 192 K C 0.570 177.172 176.600 0.003 0.000 1.029 192 K CA 0.268 56.563 56.287 0.012 0.000 1.029 192 K CB -0.066 32.441 32.500 0.012 0.000 0.814 192 K HN 0.280 nan 8.250 nan 0.000 0.503 193 N N -0.150 118.563 118.700 0.022 0.000 2.205 193 N HA 0.045 4.685 4.740 -0.166 0.000 0.201 193 N C 0.587 175.987 175.510 -0.184 0.000 1.128 193 N CA 0.716 53.765 53.050 -0.002 0.000 0.867 193 N CB 1.533 40.108 38.487 0.145 0.000 0.996 193 N HN 0.284 nan 8.380 nan 0.000 0.503 194 G N 0.417 109.113 108.800 -0.173 0.000 2.130 194 G HA2 -0.247 3.613 3.960 -0.166 0.000 0.216 194 G HA3 -0.247 3.613 3.960 -0.166 0.000 0.216 194 G C -0.585 174.073 174.900 -0.404 0.000 0.999 194 G CA -0.068 44.853 45.100 -0.299 0.000 0.686 194 G HN 0.288 nan 8.290 nan 0.000 0.515 195 Y N -1.115 119.163 120.300 -0.037 0.000 2.662 195 Y HA 0.768 5.218 4.550 -0.166 0.000 0.335 195 Y C 0.715 176.577 175.900 -0.063 0.000 1.066 195 Y CA -1.467 56.592 58.100 -0.068 0.000 1.116 195 Y CB 1.223 39.636 38.460 -0.078 0.000 1.308 195 Y HN 0.076 nan 8.280 nan 0.000 0.502 196 I N 1.709 122.324 120.570 0.075 0.000 2.377 196 I HA 0.437 4.508 4.170 -0.166 0.000 0.293 196 I C -0.539 175.547 176.117 -0.051 0.000 0.987 196 I CA -0.402 60.868 61.300 -0.048 0.000 1.185 196 I CB 1.348 39.173 38.000 -0.291 0.000 1.341 196 I HN 0.644 nan 8.210 nan 0.000 0.455 197 S N 3.999 119.692 115.700 -0.011 0.000 2.600 197 S HA 0.887 5.257 4.470 -0.166 0.000 0.300 197 S C -0.421 174.183 174.600 0.007 0.000 1.087 197 S CA -0.780 57.408 58.200 -0.021 0.000 0.965 197 S CB 2.174 65.379 63.200 0.009 0.000 1.089 197 S HN 0.742 nan 8.310 nan 0.000 0.496 198 G N 0.545 109.355 108.800 0.016 0.000 2.482 198 G HA2 0.681 4.541 3.960 -0.166 0.000 0.317 198 G HA3 0.681 4.541 3.960 -0.166 0.000 0.317 198 G C -1.471 173.570 174.900 0.235 0.000 1.241 198 G CA -1.147 44.026 45.100 0.122 0.000 0.967 198 G HN 0.852 nan 8.290 nan 0.000 0.482 199 K N 1.553 122.110 120.400 0.262 0.000 2.545 199 K HA 0.393 4.613 4.320 -0.166 0.000 0.252 199 K C -0.512 176.109 176.600 0.035 0.000 0.948 199 K CA -1.006 55.382 56.287 0.167 0.000 0.827 199 K CB 2.612 35.166 32.500 0.089 0.000 1.128 199 K HN 0.301 nan 8.250 nan 0.000 0.429 200 K N 3.442 123.739 120.400 -0.172 0.000 2.160 200 K HA -0.026 4.194 4.320 -0.166 0.000 0.263 200 K C 0.931 177.386 176.600 -0.241 0.000 1.120 200 K CA 0.148 56.121 56.287 -0.523 0.000 1.115 200 K CB 0.251 32.431 32.500 -0.534 0.000 0.971 200 K HN 0.665 nan 8.250 nan 0.000 0.400 201 V N 1.044 120.859 119.914 -0.165 0.000 3.354 201 V HA 0.219 4.239 4.120 -0.166 0.000 0.258 201 V C 0.815 176.877 176.094 -0.054 0.000 1.159 201 V CA 0.211 62.487 62.300 -0.039 0.000 1.125 201 V CB -0.252 31.628 31.823 0.095 0.000 0.774 201 V HN 0.567 nan 8.190 nan 0.000 0.464 202 R N 0.050 120.470 120.500 -0.133 0.000 2.680 202 R HA 0.768 5.008 4.340 -0.166 0.000 0.269 202 R C -1.864 174.326 176.300 -0.182 0.000 1.026 202 R CA 0.177 56.228 56.100 -0.081 0.000 0.889 202 R CB 2.392 32.702 30.300 0.016 0.000 1.241 202 R HN 0.461 nan 8.270 nan 0.000 0.463 203 A N 2.628 125.407 122.820 -0.068 0.000 2.565 203 A HA 0.656 4.876 4.320 -0.166 0.000 0.298 203 A C -1.755 175.883 177.584 0.090 0.000 1.062 203 A CA -0.652 51.313 52.037 -0.119 0.000 0.723 203 A CB 0.990 19.906 19.000 -0.139 0.000 1.282 203 A HN 0.609 nan 8.150 nan 0.000 0.400 204 F N -0.272 119.743 119.950 0.107 0.000 2.773 204 F HA 0.892 5.691 4.527 0.454 0.000 0.314 204 F C -1.064 174.747 175.800 0.018 0.000 1.160 204 F CA -1.196 56.819 58.000 0.025 0.000 0.920 204 F CB 1.148 40.116 39.000 -0.053 0.000 1.323 204 F HN 0.572 nan 8.300 nan 0.000 0.457 205 K N 1.376 121.972 120.400 0.326 0.000 2.207 205 K HA 0.779 4.999 4.320 -0.166 0.000 0.255 205 K C -1.553 175.129 176.600 0.137 0.000 0.941 205 K CA -0.436 55.962 56.287 0.184 0.000 0.825 205 K CB 1.813 34.367 32.500 0.090 0.000 1.119 205 K HN 0.862 nan 8.250 nan 0.000 0.430 206 M N 2.661 122.312 119.600 0.084 0.000 2.664 206 M HA 0.309 4.689 4.480 -0.166 0.000 0.314 206 M C 1.141 177.435 176.300 -0.009 0.000 1.200 206 M CA -0.701 54.586 55.300 -0.022 0.000 0.916 206 M CB 1.738 34.305 32.600 -0.054 0.000 1.717 206 M HN 0.781 nan 8.290 nan 0.000 0.470 207 N N 0.209 118.889 118.700 -0.033 0.000 2.091 207 N HA -0.137 4.503 4.740 -0.166 0.000 0.193 207 N C -0.200 175.335 175.510 0.042 0.000 1.021 207 N CA 1.572 54.630 53.050 0.014 0.000 0.862 207 N CB 0.363 38.870 38.487 0.034 0.000 1.018 207 N HN 0.701 nan 8.380 nan 0.000 0.429 208 S N -1.478 114.258 115.700 0.060 0.000 2.705 208 S HA 0.171 4.541 4.470 -0.166 0.000 0.280 208 S C -0.813 173.845 174.600 0.098 0.000 1.174 208 S CA -0.896 57.349 58.200 0.076 0.000 0.823 208 S CB 1.876 65.128 63.200 0.086 0.000 1.162 208 S HN 0.217 nan 8.310 nan 0.000 0.487 209 Q N 1.276 121.138 119.800 0.103 0.000 2.320 209 Q HA 0.250 4.490 4.340 -0.166 0.000 0.311 209 Q C -0.183 175.930 176.000 0.190 0.000 1.083 209 Q CA 0.581 56.468 55.803 0.139 0.000 1.001 209 Q CB -0.054 28.760 28.738 0.126 0.000 1.074 209 Q HN 0.774 nan 8.270 nan 0.000 0.379 210 T N 0.297 114.984 114.554 0.223 0.000 2.924 210 T HA 0.490 4.740 4.350 -0.166 0.000 0.291 210 T C 0.088 174.940 174.700 0.253 0.000 1.045 210 T CA -0.661 61.573 62.100 0.222 0.000 1.015 210 T CB 2.098 71.079 68.868 0.188 0.000 1.103 210 T HN 0.783 nan 8.240 nan 0.000 0.496 211 E N 0.529 120.821 120.200 0.153 0.000 3.091 211 E HA 0.204 4.454 4.350 -0.166 0.000 0.264 211 E C 1.024 177.641 176.600 0.029 0.000 1.170 211 E CA -0.025 56.375 56.400 -0.000 0.000 1.898 211 E CB -0.047 29.475 29.700 -0.296 0.000 2.460 211 E HN 0.917 nan 8.360 nan 0.000 1.009 212 G N 2.485 111.325 108.800 0.067 0.000 2.305 212 G HA2 0.328 4.188 3.960 -0.166 0.000 0.243 212 G HA3 0.328 4.188 3.960 -0.166 0.000 0.243 212 G C -0.307 174.680 174.900 0.144 0.000 1.288 212 G CA 0.433 45.595 45.100 0.104 0.000 0.901 212 G HN 0.192 nan 8.290 nan 0.000 0.516 213 M N 2.209 121.898 119.600 0.149 0.000 2.365 213 M HA 0.601 4.981 4.480 -0.166 0.000 0.288 213 M C -1.036 175.370 176.300 0.177 0.000 1.152 213 M CA -0.401 55.001 55.300 0.169 0.000 0.948 213 M CB 2.064 34.748 32.600 0.141 0.000 1.729 213 M HN 0.868 nan 8.290 nan 0.000 0.487 214 A N 2.900 125.852 122.820 0.220 0.000 2.515 214 A HA 1.006 5.226 4.320 -0.166 0.000 0.298 214 A C -1.766 175.985 177.584 0.278 0.000 1.059 214 A CA -0.351 51.829 52.037 0.239 0.000 0.698 214 A CB 1.790 20.926 19.000 0.227 0.000 1.289 214 A HN 1.175 nan 8.150 nan 0.000 0.404 215 A N 1.104 124.089 122.820 0.275 0.000 2.356 215 A HA 0.656 4.876 4.320 -0.166 0.000 0.310 215 A C -1.141 176.674 177.584 0.385 0.000 1.075 215 A CA -0.431 51.758 52.037 0.253 0.000 0.746 215 A CB 1.025 20.121 19.000 0.160 0.000 1.221 215 A HN 0.732 nan 8.150 nan 0.000 0.443 216 D N 1.922 122.542 120.400 0.367 0.000 2.336 216 D HA 0.146 4.686 4.640 -0.166 0.000 0.249 216 D C -0.102 176.517 176.300 0.532 0.000 1.213 216 D CA 0.033 54.315 54.000 0.470 0.000 0.870 216 D CB 0.976 42.027 40.800 0.419 0.000 1.076 216 D HN 0.441 nan 8.370 nan 0.000 0.483 217 D N 2.766 123.484 120.400 0.531 0.000 2.269 217 D HA -0.096 4.444 4.640 -0.166 0.000 0.208 217 D C 1.383 177.792 176.300 0.182 0.000 0.963 217 D CA 0.876 55.069 54.000 0.322 0.000 0.864 217 D CB 0.428 41.287 40.800 0.100 0.000 0.936 217 D HN 0.614 nan 8.370 nan 0.000 0.505 218 E N -0.850 119.489 120.200 0.232 0.000 2.102 218 E HA -0.050 4.200 4.350 -0.166 0.000 0.190 218 E C 1.373 177.970 176.600 -0.005 0.000 0.971 218 E CA 0.428 56.860 56.400 0.055 0.000 0.821 218 E CB 0.022 29.730 29.700 0.012 0.000 0.777 218 E HN 0.349 nan 8.360 nan 0.000 0.460 219 Y N -0.125 120.267 120.300 0.154 0.000 2.510 219 Y HA 0.168 4.617 4.550 -0.168 0.000 0.273 219 Y C 1.432 177.387 175.900 0.092 0.000 1.119 219 Y CA 0.657 58.820 58.100 0.105 0.000 1.286 219 Y CB 0.980 39.499 38.460 0.099 0.000 1.061 219 Y HN 0.124 nan 8.280 nan 0.000 0.542 220 G N 0.540 109.510 108.800 0.283 0.000 2.171 220 G HA2 -0.234 3.626 3.960 -0.166 0.000 0.238 220 G HA3 -0.234 3.626 3.960 -0.166 0.000 0.238 220 G C -0.212 174.697 174.900 0.015 0.000 1.039 220 G CA 0.248 45.465 45.100 0.194 0.000 0.759 220 G HN 0.210 nan 8.290 nan 0.000 0.501 221 S N -0.996 114.708 115.700 0.007 0.000 2.578 221 S HA 0.831 5.201 4.470 -0.166 0.000 0.301 221 S C -0.398 174.043 174.600 -0.265 0.000 1.091 221 S CA -0.639 57.451 58.200 -0.183 0.000 1.032 221 S CB 2.258 65.301 63.200 -0.262 0.000 1.064 221 S HN 1.097 nan 8.310 nan 0.000 0.508 222 L N 2.413 123.418 121.223 -0.363 0.000 2.386 222 L HA 0.644 4.884 4.340 -0.166 0.000 0.271 222 L C -2.147 174.564 176.870 -0.265 0.000 0.993 222 L CA -0.402 54.312 54.840 -0.210 0.000 0.819 222 L CB 1.060 43.038 42.059 -0.136 0.000 1.294 222 L HN 0.652 nan 8.230 nan 0.000 0.414 223 Y N 5.435 125.800 120.300 0.108 0.000 2.350 223 Y HA 0.656 5.108 4.550 -0.164 0.000 0.338 223 Y C -0.294 175.709 175.900 0.172 0.000 0.961 223 Y CA -0.590 57.589 58.100 0.132 0.000 1.100 223 Y CB 1.683 40.186 38.460 0.071 0.000 1.179 223 Y HN 0.397 nan 8.280 nan 0.000 0.454 224 I N 2.893 123.693 120.570 0.384 0.000 2.433 224 I HA 0.625 4.696 4.170 -0.166 0.000 0.292 224 I C -0.422 175.911 176.117 0.361 0.000 1.001 224 I CA -1.125 60.373 61.300 0.330 0.000 1.119 224 I CB 1.922 40.102 38.000 0.300 0.000 1.289 224 I HN 0.703 nan 8.210 nan 0.000 0.438 225 A N 5.291 128.274 122.820 0.273 0.000 2.294 225 A HA 0.310 4.530 4.320 -0.166 0.000 0.316 225 A C -0.057 177.683 177.584 0.260 0.000 1.359 225 A CA -0.367 51.820 52.037 0.250 0.000 0.956 225 A CB 0.137 19.243 19.000 0.178 0.000 1.155 225 A HN 0.774 nan 8.150 nan 0.000 0.544 226 E N 2.963 123.363 120.200 0.333 0.000 1.936 226 E HA 0.110 4.360 4.350 -0.166 0.000 0.267 226 E C 0.468 177.197 176.600 0.216 0.000 1.076 226 E CA -0.169 56.409 56.400 0.295 0.000 0.870 226 E CB 0.214 30.174 29.700 0.432 0.000 1.093 226 E HN 0.803 nan 8.360 nan 0.000 0.411 227 E N 2.647 122.953 120.200 0.177 0.000 2.181 227 E HA -0.297 3.953 4.350 -0.166 0.000 0.225 227 E C 0.589 177.255 176.600 0.109 0.000 1.073 227 E CA 1.846 58.329 56.400 0.137 0.000 0.916 227 E CB 0.033 29.817 29.700 0.141 0.000 0.793 227 E HN 0.558 nan 8.360 nan 0.000 0.472 228 D N -0.929 119.535 120.400 0.107 0.000 2.339 228 D HA 0.031 4.572 4.640 -0.166 0.000 0.217 228 D C 1.365 177.714 176.300 0.081 0.000 1.050 228 D CA 0.331 54.380 54.000 0.080 0.000 0.856 228 D CB 0.330 41.172 40.800 0.070 0.000 0.922 228 D HN 0.202 nan 8.370 nan 0.000 0.518 229 E N 0.195 120.464 120.200 0.115 0.000 2.357 229 E HA 0.443 4.693 4.350 -0.166 0.000 0.190 229 E C 0.570 177.206 176.600 0.060 0.000 1.022 229 E CA 0.206 56.676 56.400 0.116 0.000 1.068 229 E CB 0.654 30.483 29.700 0.216 0.000 1.465 229 E HN 0.042 nan 8.360 nan 0.000 0.503 230 A N 0.352 123.222 122.820 0.084 0.000 2.493 230 A HA 0.630 4.850 4.320 -0.166 0.000 0.300 230 A C -1.500 176.050 177.584 -0.057 0.000 1.152 230 A CA -0.655 51.323 52.037 -0.098 0.000 0.643 230 A CB 0.551 19.318 19.000 -0.389 0.000 1.316 230 A HN 0.124 nan 8.150 nan 0.000 0.469 231 I N 0.456 120.907 120.570 -0.198 0.000 2.354 231 I HA 0.403 4.473 4.170 -0.166 0.000 0.292 231 I C -0.992 174.982 176.117 -0.238 0.000 0.989 231 I CA -0.148 61.110 61.300 -0.070 0.000 1.188 231 I CB 1.270 39.202 38.000 -0.113 0.000 1.342 231 I HN 0.685 nan 8.210 nan 0.000 0.457 232 W N 5.278 126.582 121.300 0.008 0.000 2.578 232 W HA 0.570 5.163 4.660 -0.112 0.000 0.364 232 W C -0.104 176.324 176.519 -0.151 0.000 1.144 232 W CA -0.650 56.619 57.345 -0.127 0.000 1.242 232 W CB 0.962 30.331 29.460 -0.152 0.000 1.382 232 W HN 0.197 nan 8.180 nan 0.000 0.625 233 K N 1.877 122.184 120.400 -0.154 0.000 2.578 233 K HA 0.474 4.694 4.320 -0.166 0.000 0.250 233 K C -1.730 174.588 176.600 -0.470 0.000 0.955 233 K CA -0.397 55.715 56.287 -0.292 0.000 0.825 233 K CB 0.713 33.059 32.500 -0.256 0.000 1.151 233 K HN 0.357 nan 8.250 nan 0.000 0.432 234 F N 0.199 120.028 119.950 -0.201 0.000 2.613 234 F HA 0.427 4.920 4.527 -0.055 0.000 0.342 234 F C 0.742 176.407 175.800 -0.225 0.000 1.066 234 F CA -0.826 57.065 58.000 -0.183 0.000 1.002 234 F CB 1.853 40.749 39.000 -0.173 0.000 1.319 234 F HN 0.287 nan 8.300 nan 0.000 0.495 235 S N -0.194 115.541 115.700 0.059 0.000 2.586 235 S HA 0.566 4.936 4.470 -0.166 0.000 0.274 235 S C 0.637 175.169 174.600 -0.113 0.000 1.281 235 S CA -0.071 58.100 58.200 -0.049 0.000 1.035 235 S CB 1.235 64.422 63.200 -0.021 0.000 0.962 235 S HN 0.719 nan 8.310 nan 0.000 0.512 236 A N 3.331 125.996 122.820 -0.259 0.000 2.132 236 A HA 0.227 4.447 4.320 -0.166 0.000 0.213 236 A C 0.745 178.055 177.584 -0.457 0.000 1.154 236 A CA 0.243 51.959 52.037 -0.536 0.000 0.753 236 A CB -0.158 18.123 19.000 -1.199 0.000 0.826 236 A HN 0.759 nan 8.150 nan 0.000 0.469 237 E N 0.652 120.725 120.200 -0.210 0.000 2.373 237 E HA 0.086 4.336 4.350 -0.166 0.000 0.267 237 E C -1.534 174.984 176.600 -0.137 0.000 1.032 237 E CA -1.878 54.447 56.400 -0.124 0.000 0.889 237 E CB 0.505 30.200 29.700 -0.009 0.000 0.984 237 E HN 0.203 nan 8.360 nan 0.000 0.425 238 P HA -0.172 nan 4.420 nan 0.000 0.218 238 P C 0.129 177.433 177.300 0.007 0.000 1.148 238 P CA 1.262 64.323 63.100 -0.064 0.000 0.822 238 P CB 0.183 31.888 31.700 0.007 0.000 0.784 239 D N -1.049 119.360 120.400 0.015 0.000 2.370 239 D HA 0.133 4.674 4.640 -0.166 0.000 0.230 239 D C 1.783 178.098 176.300 0.024 0.000 1.143 239 D CA -0.076 53.940 54.000 0.028 0.000 0.834 239 D CB -1.033 39.786 40.800 0.033 0.000 0.944 239 D HN 0.103 nan 8.370 nan 0.000 0.504 240 G N -0.336 108.476 108.800 0.021 0.000 2.539 240 G HA2 0.397 4.257 3.960 -0.166 0.000 0.215 240 G HA3 0.397 4.257 3.960 -0.166 0.000 0.215 240 G C 0.962 175.883 174.900 0.035 0.000 1.141 240 G CA 0.011 45.124 45.100 0.023 0.000 0.806 240 G HN 0.729 nan 8.290 nan 0.000 0.533 241 G N -0.573 108.259 108.800 0.054 0.000 2.757 241 G HA2 0.041 3.901 3.960 -0.166 0.000 0.638 241 G HA3 0.041 3.901 3.960 -0.166 0.000 0.638 241 G C 0.698 175.591 174.900 -0.011 0.000 1.344 241 G CA 0.395 45.516 45.100 0.036 0.000 0.855 241 G HN 1.189 nan 8.290 nan 0.000 0.537 242 S N -0.522 115.088 115.700 -0.150 0.000 2.660 242 S HA 0.183 4.553 4.470 -0.166 0.000 0.227 242 S C 0.650 175.108 174.600 -0.237 0.000 0.948 242 S CA 0.548 58.425 58.200 -0.539 0.000 0.948 242 S CB -0.310 62.522 63.200 -0.613 0.000 0.779 242 S HN 1.423 nan 8.310 nan 0.000 0.487 243 N N 1.965 120.621 118.700 -0.073 0.000 2.401 243 N HA 0.500 5.140 4.740 -0.166 0.000 0.255 243 N C -0.165 175.257 175.510 -0.147 0.000 1.110 243 N CA -0.312 52.691 53.050 -0.077 0.000 0.949 243 N CB 0.817 39.269 38.487 -0.057 0.000 1.110 243 N HN 0.284 nan 8.380 nan 0.000 0.490 244 G N 0.194 108.795 108.800 -0.332 0.000 2.617 244 G HA2 0.558 4.418 3.960 -0.166 0.000 0.306 244 G HA3 0.558 4.418 3.960 -0.166 0.000 0.306 244 G C -0.654 174.142 174.900 -0.172 0.000 1.360 244 G CA -0.806 43.871 45.100 -0.704 0.000 0.983 244 G HN 0.687 nan 8.290 nan 0.000 0.496 245 T N -1.191 113.239 114.554 -0.207 0.000 2.902 245 T HA 0.608 4.858 4.350 -0.166 0.000 0.283 245 T C -0.023 174.498 174.700 -0.298 0.000 1.009 245 T CA -0.626 61.377 62.100 -0.163 0.000 1.051 245 T CB 1.649 70.424 68.868 -0.155 0.000 0.999 245 T HN 0.381 nan 8.240 nan 0.000 0.474 246 V N 4.561 124.195 119.914 -0.467 0.000 2.530 246 V HA 0.156 4.176 4.120 -0.166 0.000 0.282 246 V C 1.039 176.909 176.094 -0.373 0.000 1.048 246 V CA -0.579 61.319 62.300 -0.669 0.000 0.997 246 V CB 0.670 32.032 31.823 -0.768 0.000 0.987 246 V HN 0.839 nan 8.190 nan 0.000 0.477 247 I N 1.840 122.205 120.570 -0.342 0.000 2.628 247 I HA 0.221 4.291 4.170 -0.166 0.000 0.255 247 I C 0.728 176.716 176.117 -0.214 0.000 1.119 247 I CA 1.221 62.379 61.300 -0.238 0.000 1.448 247 I CB -0.137 37.713 38.000 -0.249 0.000 1.133 247 I HN 0.681 nan 8.210 nan 0.000 0.438 248 D N 0.095 120.349 120.400 -0.243 0.000 2.745 248 D HA 0.229 4.769 4.640 -0.166 0.000 0.221 248 D C -0.787 175.422 176.300 -0.150 0.000 1.237 248 D CA -0.447 53.483 54.000 -0.117 0.000 0.781 248 D CB 2.181 43.017 40.800 0.060 0.000 1.575 248 D HN -0.065 nan 8.370 nan 0.000 0.482 249 R N 0.497 120.922 120.500 -0.125 0.000 2.596 249 R HA 0.729 4.969 4.340 -0.166 0.000 0.267 249 R C -0.002 176.259 176.300 -0.065 0.000 1.026 249 R CA -0.894 55.135 56.100 -0.118 0.000 1.087 249 R CB 1.056 31.283 30.300 -0.122 0.000 1.132 249 R HN 0.308 nan 8.270 nan 0.000 0.531 250 A N 1.991 124.787 122.820 -0.040 0.000 3.118 250 A HA 0.055 4.275 4.320 -0.166 0.000 0.256 250 A C 0.051 177.616 177.584 -0.031 0.000 1.667 250 A CA -0.466 51.562 52.037 -0.015 0.000 1.338 250 A CB -0.699 18.309 19.000 0.012 0.000 1.127 250 A HN 0.735 nan 8.150 nan 0.000 0.634 251 D N -0.674 119.690 120.400 -0.061 0.000 2.340 251 D HA 0.224 4.764 4.640 -0.166 0.000 0.220 251 D C 1.191 177.451 176.300 -0.067 0.000 1.039 251 D CA 0.650 54.608 54.000 -0.070 0.000 0.866 251 D CB -0.170 40.568 40.800 -0.104 0.000 0.913 251 D HN 0.749 nan 8.370 nan 0.000 0.523 252 G N 0.473 109.240 108.800 -0.054 0.000 2.199 252 G HA2 -0.386 3.474 3.960 -0.166 0.000 0.254 252 G HA3 -0.386 3.474 3.960 -0.166 0.000 0.254 252 G C 1.293 176.162 174.900 -0.052 0.000 0.982 252 G CA 0.310 45.384 45.100 -0.043 0.000 0.632 252 G HN 0.392 nan 8.290 nan 0.000 0.529 253 R N -0.836 119.599 120.500 -0.109 0.000 2.052 253 R HA 0.140 4.380 4.340 -0.166 0.000 0.224 253 R C 2.062 178.332 176.300 -0.050 0.000 1.165 253 R CA 1.636 57.641 56.100 -0.158 0.000 0.939 253 R CB -0.284 29.783 30.300 -0.388 0.000 0.834 253 R HN 0.679 nan 8.270 nan 0.000 0.435 254 H N -1.333 117.671 119.070 -0.110 0.000 2.615 254 H HA 0.281 4.736 4.556 -0.167 0.000 0.275 254 H C 0.073 175.404 175.328 0.005 0.000 0.981 254 H CA -0.247 55.739 56.048 -0.103 0.000 1.252 254 H CB 0.809 30.462 29.762 -0.182 0.000 1.447 254 H HN -0.062 nan 8.280 nan 0.000 0.498 255 L N 1.198 122.489 121.223 0.113 0.000 2.386 255 L HA 0.420 4.660 4.340 -0.166 0.000 0.271 255 L C -0.743 176.138 176.870 0.020 0.000 0.993 255 L CA -0.617 54.270 54.840 0.077 0.000 0.819 255 L CB 2.510 44.631 42.059 0.104 0.000 1.294 255 L HN -0.056 nan 8.230 nan 0.000 0.414 256 T N 2.427 116.983 114.554 0.005 0.000 2.840 256 T HA 0.379 4.629 4.350 -0.166 0.000 0.287 256 T C -2.620 172.078 174.700 -0.003 0.000 0.991 256 T CA -1.408 60.687 62.100 -0.008 0.000 0.964 256 T CB 1.893 70.746 68.868 -0.024 0.000 0.954 256 T HN 0.218 nan 8.240 nan 0.000 0.438 257 P HA 0.059 nan 4.420 nan 0.000 0.264 257 P C -0.467 176.842 177.300 0.015 0.000 1.179 257 P CA -0.026 63.087 63.100 0.022 0.000 0.763 257 P CB 0.447 32.162 31.700 0.026 0.000 0.806 258 D N 2.299 122.714 120.400 0.025 0.000 2.283 258 D HA 0.241 4.781 4.640 -0.166 0.000 0.248 258 D C 0.485 176.812 176.300 0.044 0.000 1.072 258 D CA -0.063 53.966 54.000 0.048 0.000 0.929 258 D CB 0.840 41.680 40.800 0.066 0.000 1.182 258 D HN 0.230 nan 8.370 nan 0.000 0.433 259 I N 2.384 122.994 120.570 0.066 0.000 2.312 259 I HA 0.047 4.117 4.170 -0.166 0.000 0.291 259 I C 1.189 177.356 176.117 0.084 0.000 1.031 259 I CA -0.351 60.993 61.300 0.072 0.000 1.293 259 I CB 0.722 38.777 38.000 0.092 0.000 1.403 259 I HN 0.124 nan 8.210 nan 0.000 0.484 260 E N 4.343 124.586 120.200 0.073 0.000 3.432 260 E HA 0.317 4.567 4.350 -0.166 0.000 0.385 260 E C 0.716 177.375 176.600 0.098 0.000 0.439 260 E CA -0.387 56.058 56.400 0.075 0.000 2.317 260 E CB -0.425 29.310 29.700 0.058 0.000 2.175 260 E HN 0.596 nan 8.360 nan 0.000 0.450 261 G N 0.824 109.688 108.800 0.107 0.000 2.583 261 G HA2 0.213 4.073 3.960 -0.166 0.000 0.230 261 G HA3 0.213 4.073 3.960 -0.166 0.000 0.230 261 G C -0.629 174.373 174.900 0.171 0.000 1.249 261 G CA 0.126 45.309 45.100 0.138 0.000 0.857 261 G HN 0.004 nan 8.290 nan 0.000 0.569 262 L N 0.141 121.468 121.223 0.174 0.000 2.409 262 L HA 0.811 5.051 4.340 -0.166 0.000 0.262 262 L C 0.202 177.185 176.870 0.190 0.000 0.992 262 L CA -0.456 54.492 54.840 0.180 0.000 0.817 262 L CB 2.536 44.692 42.059 0.162 0.000 1.350 262 L HN 0.793 nan 8.230 nan 0.000 0.411 263 T N 2.668 117.338 114.554 0.194 0.000 2.885 263 T HA 0.706 4.956 4.350 -0.166 0.000 0.322 263 T C -1.640 173.149 174.700 0.149 0.000 1.387 263 T CA -0.323 61.896 62.100 0.199 0.000 1.041 263 T CB 0.914 69.931 68.868 0.248 0.000 1.287 263 T HN 0.349 nan 8.240 nan 0.000 0.491 264 I N 3.547 124.180 120.570 0.105 0.000 2.433 264 I HA 0.426 4.496 4.170 -0.166 0.000 0.292 264 I C -1.143 174.927 176.117 -0.078 0.000 1.001 264 I CA -1.024 60.240 61.300 -0.060 0.000 1.119 264 I CB 1.699 39.542 38.000 -0.262 0.000 1.289 264 I HN 0.651 nan 8.210 nan 0.000 0.438 265 Y N 6.999 127.194 120.300 -0.176 0.000 2.328 265 Y HA 0.414 4.864 4.550 -0.167 0.000 0.337 265 Y C -1.276 174.499 175.900 -0.207 0.000 1.008 265 Y CA -0.564 57.445 58.100 -0.152 0.000 1.129 265 Y CB 0.649 38.991 38.460 -0.197 0.000 1.185 265 Y HN 0.351 nan 8.280 nan 0.000 0.476 266 Y N 5.664 125.640 120.300 -0.541 0.000 2.454 266 Y HA 0.617 5.066 4.550 -0.168 0.000 0.345 266 Y C 0.475 176.108 175.900 -0.444 0.000 0.970 266 Y CA -0.415 57.485 58.100 -0.333 0.000 1.204 266 Y CB 0.580 38.933 38.460 -0.178 0.000 1.122 266 Y HN 0.794 nan 8.280 nan 0.000 0.514 267 A N 2.326 125.125 122.820 -0.035 0.000 2.247 267 A HA 0.869 5.089 4.320 -0.166 0.000 0.313 267 A C -0.022 177.656 177.584 0.157 0.000 1.109 267 A CA -0.462 51.672 52.037 0.163 0.000 0.890 267 A CB 0.190 19.390 19.000 0.334 0.000 1.239 267 A HN 0.775 nan 8.150 nan 0.000 0.506 268 A N -0.222 122.717 122.820 0.199 0.000 2.386 268 A HA 0.472 4.693 4.320 -0.166 0.000 0.248 268 A C -0.049 177.609 177.584 0.124 0.000 1.082 268 A CA 0.374 52.498 52.037 0.145 0.000 0.789 268 A CB -0.263 18.825 19.000 0.147 0.000 1.025 268 A HN 1.051 nan 8.150 nan 0.000 0.490 269 D N 0.308 120.762 120.400 0.090 0.000 2.699 269 D HA -0.188 4.352 4.640 -0.166 0.000 0.239 269 D C 0.966 177.323 176.300 0.095 0.000 1.136 269 D CA 2.211 56.256 54.000 0.075 0.000 0.668 269 D CB -1.608 39.237 40.800 0.075 0.000 1.060 269 D HN 1.963 nan 8.370 nan 0.000 0.429 270 G N -1.138 107.731 108.800 0.116 0.000 2.184 270 G HA2 -0.364 3.496 3.960 -0.166 0.000 0.264 270 G HA3 -0.364 3.496 3.960 -0.166 0.000 0.264 270 G C 0.507 175.552 174.900 0.242 0.000 0.975 270 G CA 0.873 46.108 45.100 0.225 0.000 0.642 270 G HN 0.432 nan 8.290 nan 0.000 0.536 271 K N 0.333 120.803 120.400 0.116 0.000 2.148 271 K HA 0.766 4.986 4.320 -0.166 0.000 0.239 271 K C 0.732 177.288 176.600 -0.074 0.000 1.018 271 K CA 0.327 56.609 56.287 -0.009 0.000 0.923 271 K CB 1.398 33.882 32.500 -0.028 0.000 1.117 271 K HN 1.236 nan 8.250 nan 0.000 0.477 272 G N -0.423 108.186 108.800 -0.319 0.000 2.352 272 G HA2 0.227 4.087 3.960 -0.166 0.000 0.283 272 G HA3 0.227 4.087 3.960 -0.166 0.000 0.283 272 G C -2.116 172.383 174.900 -0.668 0.000 1.308 272 G CA -0.850 44.054 45.100 -0.326 0.000 0.892 272 G HN 0.342 nan 8.290 nan 0.000 0.504 273 Y N -1.420 118.926 120.300 0.076 0.000 2.581 273 Y HA 0.734 5.184 4.550 -0.168 0.000 0.345 273 Y C -0.296 175.602 175.900 -0.004 0.000 1.036 273 Y CA -0.922 57.192 58.100 0.024 0.000 1.042 273 Y CB 2.317 40.812 38.460 0.058 0.000 1.289 273 Y HN 0.623 nan 8.280 nan 0.000 0.471 274 L N 3.337 124.659 121.223 0.164 0.000 2.294 274 L HA 0.538 4.778 4.340 -0.166 0.000 0.283 274 L C -1.745 175.252 176.870 0.212 0.000 1.015 274 L CA -0.397 54.459 54.840 0.027 0.000 0.831 274 L CB 0.343 42.265 42.059 -0.228 0.000 1.217 274 L HN 0.461 nan 8.230 nan 0.000 0.420 275 L N 4.781 126.144 121.223 0.234 0.000 2.312 275 L HA 0.782 5.022 4.340 -0.166 0.000 0.281 275 L C 0.125 177.177 176.870 0.302 0.000 1.070 275 L CA -0.345 54.684 54.840 0.314 0.000 0.805 275 L CB 1.254 43.562 42.059 0.415 0.000 1.174 275 L HN 0.830 nan 8.230 nan 0.000 0.434 276 A N 2.145 125.155 122.820 0.317 0.000 2.393 276 A HA 0.496 4.717 4.320 -0.166 0.000 0.306 276 A C -0.349 177.372 177.584 0.230 0.000 1.050 276 A CA -0.456 51.739 52.037 0.264 0.000 0.724 276 A CB 1.657 20.813 19.000 0.259 0.000 1.248 276 A HN 0.593 nan 8.150 nan 0.000 0.424 277 S N 1.549 117.363 115.700 0.190 0.000 2.400 277 S HA 0.318 4.689 4.470 -0.166 0.000 0.295 277 S C 0.342 174.916 174.600 -0.042 0.000 1.113 277 S CA -0.023 58.213 58.200 0.060 0.000 1.064 277 S CB 0.043 63.316 63.200 0.121 0.000 0.990 277 S HN 1.010 nan 8.310 nan 0.000 0.502 278 S N 4.638 120.244 115.700 -0.157 0.000 3.483 278 S HA 0.154 4.524 4.470 -0.166 0.000 0.274 278 S C 1.230 175.732 174.600 -0.162 0.000 1.289 278 S CA -0.478 57.655 58.200 -0.110 0.000 0.938 278 S CB 0.030 63.170 63.200 -0.101 0.000 1.453 278 S HN 0.916 nan 8.310 nan 0.000 0.494 279 Q N 3.081 122.819 119.800 -0.102 0.000 2.234 279 Q HA -0.104 4.136 4.340 -0.166 0.000 0.206 279 Q C 1.894 177.848 176.000 -0.075 0.000 0.980 279 Q CA 1.591 57.338 55.803 -0.093 0.000 0.869 279 Q CB -0.458 28.259 28.738 -0.034 0.000 0.912 279 Q HN 0.877 nan 8.270 nan 0.000 0.436 280 G N 1.121 109.888 108.800 -0.055 0.000 2.448 280 G HA2 -0.240 3.620 3.960 -0.166 0.000 0.219 280 G HA3 -0.240 3.620 3.960 -0.166 0.000 0.219 280 G C 0.903 175.768 174.900 -0.058 0.000 1.127 280 G CA 1.030 46.104 45.100 -0.042 0.000 0.766 280 G HN 0.563 nan 8.290 nan 0.000 0.552 281 N N -1.600 117.049 118.700 -0.085 0.000 2.377 281 N HA 0.077 4.717 4.740 -0.166 0.000 0.259 281 N C 0.333 175.763 175.510 -0.134 0.000 1.332 281 N CA 0.220 53.214 53.050 -0.093 0.000 0.877 281 N CB 0.089 38.526 38.487 -0.082 0.000 1.299 281 N HN -0.067 nan 8.380 nan 0.000 0.501 282 S N -0.871 114.732 115.700 -0.162 0.000 3.549 282 S HA -0.198 4.172 4.470 -0.166 0.000 0.366 282 S C -0.036 174.356 174.600 -0.346 0.000 1.012 282 S CA 1.089 59.158 58.200 -0.219 0.000 1.141 282 S CB -1.781 61.348 63.200 -0.119 0.000 0.910 282 S HN 0.748 nan 8.310 nan 0.000 0.471 283 S N -0.592 114.838 115.700 -0.449 0.000 2.726 283 S HA 0.860 5.230 4.470 -0.166 0.000 0.308 283 S C -1.294 172.756 174.600 -0.918 0.000 1.115 283 S CA -0.623 57.257 58.200 -0.533 0.000 0.965 283 S CB 0.887 63.927 63.200 -0.267 0.000 1.145 283 S HN 0.300 nan 8.310 nan 0.000 0.532 284 Y N 0.504 120.511 120.300 -0.488 0.000 2.346 284 Y HA 0.635 5.084 4.550 -0.168 0.000 0.332 284 Y C 0.242 175.929 175.900 -0.354 0.000 0.985 284 Y CA -0.828 56.968 58.100 -0.506 0.000 1.112 284 Y CB 1.550 39.389 38.460 -1.036 0.000 1.170 284 Y HN 0.765 nan 8.280 nan 0.000 0.447 285 A N 4.552 127.379 122.820 0.012 0.000 2.310 285 A HA 0.815 5.035 4.320 -0.166 0.000 0.299 285 A C -0.602 176.997 177.584 0.025 0.000 1.147 285 A CA -0.537 51.520 52.037 0.032 0.000 0.818 285 A CB 0.300 19.399 19.000 0.165 0.000 1.096 285 A HN 0.759 nan 8.150 nan 0.000 0.495 286 I N 1.745 122.198 120.570 -0.195 0.000 2.433 286 I HA 0.478 4.548 4.170 -0.166 0.000 0.292 286 I C -1.107 174.770 176.117 -0.400 0.000 1.001 286 I CA -0.372 60.839 61.300 -0.148 0.000 1.119 286 I CB 1.421 39.321 38.000 -0.166 0.000 1.289 286 I HN 0.672 nan 8.210 nan 0.000 0.438 287 Y N 2.827 123.162 120.300 0.059 0.000 2.634 287 Y HA 0.408 4.861 4.550 -0.161 0.000 0.340 287 Y C 0.108 176.062 175.900 0.090 0.000 1.058 287 Y CA -0.997 57.131 58.100 0.048 0.000 1.081 287 Y CB 1.261 39.739 38.460 0.029 0.000 1.295 287 Y HN 0.454 nan 8.280 nan 0.000 0.487 288 E N 0.691 121.002 120.200 0.185 0.000 2.349 288 E HA 0.225 4.475 4.350 -0.166 0.000 0.262 288 E C 0.582 177.159 176.600 -0.038 0.000 1.088 288 E CA -0.590 55.829 56.400 0.032 0.000 0.899 288 E CB 1.231 30.917 29.700 -0.023 0.000 1.044 288 E HN 0.495 nan 8.360 nan 0.000 0.420 289 R N 0.779 121.190 120.500 -0.149 0.000 2.057 289 R HA -0.063 4.177 4.340 -0.166 0.000 0.224 289 R C 0.266 176.438 176.300 -0.212 0.000 1.136 289 R CA 1.029 57.027 56.100 -0.169 0.000 0.968 289 R CB 0.118 30.310 30.300 -0.181 0.000 0.863 289 R HN 0.536 nan 8.270 nan 0.000 0.433 290 Q N -0.775 118.898 119.800 -0.211 0.000 2.443 290 Q HA 0.380 4.620 4.340 -0.166 0.000 0.232 290 Q C 0.899 176.811 176.000 -0.147 0.000 1.026 290 Q CA 0.424 56.083 55.803 -0.239 0.000 0.924 290 Q CB 0.059 28.735 28.738 -0.103 0.000 1.256 290 Q HN 0.417 nan 8.270 nan 0.000 0.519 291 G N 0.709 109.429 108.800 -0.132 0.000 2.611 291 G HA2 -0.334 3.526 3.960 -0.166 0.000 0.301 291 G HA3 -0.334 3.526 3.960 -0.166 0.000 0.301 291 G C 0.202 175.073 174.900 -0.048 0.000 1.233 291 G CA 0.309 45.370 45.100 -0.066 0.000 0.993 291 G HN 0.564 nan 8.290 nan 0.000 0.553 292 Q N 1.980 121.769 119.800 -0.019 0.000 2.322 292 Q HA 0.117 4.357 4.340 -0.166 0.000 0.203 292 Q C 0.896 176.909 176.000 0.022 0.000 0.923 292 Q CA 0.514 56.314 55.803 -0.004 0.000 0.949 292 Q CB -0.457 28.282 28.738 0.002 0.000 1.039 292 Q HN 0.673 nan 8.270 nan 0.000 0.496 293 N N 1.554 120.269 118.700 0.026 0.000 2.714 293 N HA -0.146 4.494 4.740 -0.166 0.000 0.253 293 N C -0.644 174.972 175.510 0.176 0.000 1.024 293 N CA 0.709 53.799 53.050 0.068 0.000 0.726 293 N CB -0.425 38.082 38.487 0.034 0.000 0.908 293 N HN 0.188 nan 8.380 nan 0.000 0.542 294 K N 0.684 121.175 120.400 0.151 0.000 2.355 294 K HA 0.032 4.253 4.320 -0.166 0.000 0.270 294 K C 0.508 177.256 176.600 0.247 0.000 1.003 294 K CA -0.254 56.152 56.287 0.198 0.000 0.957 294 K CB 0.428 32.992 32.500 0.107 0.000 0.939 294 K HN 0.242 nan 8.250 nan 0.000 0.482 295 Y N 1.770 122.125 120.300 0.091 0.000 2.610 295 Y HA -0.061 4.388 4.550 -0.168 0.000 0.332 295 Y C 0.810 176.586 175.900 -0.206 0.000 1.201 295 Y CA 0.334 58.293 58.100 -0.234 0.000 1.465 295 Y CB 0.451 38.696 38.460 -0.359 0.000 1.283 295 Y HN 0.293 nan 8.280 nan 0.000 0.563 296 V N 4.703 124.081 119.914 -0.893 0.000 2.735 296 V HA 0.508 4.528 4.120 -0.166 0.000 0.234 296 V C 0.567 176.068 176.094 -0.988 0.000 1.121 296 V CA 0.714 62.607 62.300 -0.678 0.000 1.160 296 V CB -0.329 31.295 31.823 -0.332 0.000 0.908 296 V HN 0.937 nan 8.190 nan 0.000 0.495 297 A N 0.447 122.635 122.820 -1.053 0.000 2.536 297 A HA 0.676 4.896 4.320 -0.166 0.000 0.293 297 A C -2.212 175.196 177.584 -0.293 0.000 1.119 297 A CA 0.049 51.764 52.037 -0.536 0.000 0.654 297 A CB 1.366 20.464 19.000 0.163 0.000 1.291 297 A HN 0.534 nan 8.150 nan 0.000 0.439 298 D N -1.611 118.780 120.400 -0.015 0.000 2.645 298 D HA 0.772 5.312 4.640 -0.166 0.000 0.228 298 D C -0.687 175.492 176.300 -0.202 0.000 1.148 298 D CA -0.390 53.596 54.000 -0.023 0.000 0.860 298 D CB 1.484 42.350 40.800 0.109 0.000 1.548 298 D HN 1.288 nan 8.370 nan 0.000 0.460 299 F N -1.959 117.734 119.950 -0.427 0.000 2.711 299 F HA 0.635 5.063 4.527 -0.166 0.000 0.313 299 F C -1.655 174.060 175.800 -0.142 0.000 1.141 299 F CA -0.900 56.745 58.000 -0.590 0.000 0.941 299 F CB 1.475 39.648 39.000 -1.378 0.000 1.349 299 F HN 0.366 nan 8.300 nan 0.000 0.464 300 Q N 1.333 121.157 119.800 0.041 0.000 2.433 300 Q HA 0.638 4.878 4.340 -0.166 0.000 0.279 300 Q C -1.450 174.708 176.000 0.263 0.000 1.105 300 Q CA -1.087 54.783 55.803 0.112 0.000 0.815 300 Q CB 3.425 32.175 28.738 0.019 0.000 1.403 300 Q HN 0.703 nan 8.270 nan 0.000 0.435 301 I N 2.190 122.931 120.570 0.285 0.000 2.306 301 I HA 0.216 4.286 4.170 -0.166 0.000 0.288 301 I C 0.328 176.534 176.117 0.149 0.000 1.036 301 I CA -0.294 61.149 61.300 0.238 0.000 1.221 301 I CB 1.025 39.178 38.000 0.254 0.000 1.385 301 I HN 0.627 nan 8.210 nan 0.000 0.472 302 T N 0.837 115.458 114.554 0.111 0.000 2.923 302 T HA 0.320 4.570 4.350 -0.166 0.000 0.281 302 T C -0.033 174.703 174.700 0.060 0.000 0.995 302 T CA -1.018 61.125 62.100 0.071 0.000 0.985 302 T CB 1.288 70.187 68.868 0.052 0.000 1.114 302 T HN 0.284 nan 8.240 nan 0.000 0.548 303 D N 0.744 121.169 120.400 0.042 0.000 2.493 303 D HA 0.413 4.953 4.640 -0.166 0.000 0.240 303 D C 0.531 176.852 176.300 0.035 0.000 1.142 303 D CA 0.584 54.604 54.000 0.034 0.000 0.872 303 D CB 0.870 41.685 40.800 0.024 0.000 1.173 303 D HN 0.822 nan 8.370 nan 0.000 0.467 304 G N 1.572 110.393 108.800 0.035 0.000 3.086 304 G HA2 0.421 4.281 3.960 -0.166 0.000 0.282 304 G HA3 0.421 4.281 3.960 -0.166 0.000 0.282 304 G C -1.880 173.037 174.900 0.030 0.000 1.343 304 G CA -0.671 44.449 45.100 0.034 0.000 0.895 304 G HN 0.201 nan 8.290 nan 0.000 0.557 305 P HA 0.019 nan 4.420 nan 0.000 0.224 305 P C 0.954 178.273 177.300 0.031 0.000 1.157 305 P CA 1.102 64.219 63.100 0.028 0.000 0.799 305 P CB 0.411 32.126 31.700 0.025 0.000 0.809 306 E N -0.866 119.354 120.200 0.034 0.000 2.431 306 E HA 0.127 4.377 4.350 -0.166 0.000 0.200 306 E C -0.019 176.601 176.600 0.033 0.000 0.995 306 E CA 0.462 56.884 56.400 0.037 0.000 0.915 306 E CB 0.176 29.902 29.700 0.044 0.000 0.930 306 E HN 0.007 nan 8.360 nan 0.000 0.496 307 T N 1.728 116.301 114.554 0.032 0.000 2.840 307 T HA 0.137 4.387 4.350 -0.166 0.000 0.317 307 T C -1.635 173.079 174.700 0.024 0.000 1.401 307 T CA -0.864 61.251 62.100 0.025 0.000 1.028 307 T CB 2.069 70.964 68.868 0.046 0.000 1.317 307 T HN 0.210 nan 8.240 nan 0.000 0.495 308 D N 0.611 121.018 120.400 0.012 0.000 2.354 308 D HA 0.436 4.976 4.640 -0.166 0.000 0.247 308 D C 0.877 177.198 176.300 0.036 0.000 1.138 308 D CA -0.369 53.641 54.000 0.016 0.000 0.958 308 D CB 0.636 41.436 40.800 0.000 0.000 1.144 308 D HN 0.617 nan 8.370 nan 0.000 0.458 309 G N -0.787 108.037 108.800 0.041 0.000 2.570 309 G HA2 0.464 4.324 3.960 -0.166 0.000 0.276 309 G HA3 0.464 4.324 3.960 -0.166 0.000 0.276 309 G C -0.179 174.760 174.900 0.064 0.000 1.346 309 G CA -0.087 45.051 45.100 0.064 0.000 1.034 309 G HN 0.778 nan 8.290 nan 0.000 0.512 310 T N -2.860 111.751 114.554 0.095 0.000 2.908 310 T HA 0.717 4.967 4.350 -0.166 0.000 0.290 310 T C -0.302 174.436 174.700 0.063 0.000 1.034 310 T CA -0.238 61.918 62.100 0.094 0.000 1.010 310 T CB 1.763 70.739 68.868 0.181 0.000 1.068 310 T HN 1.216 nan 8.240 nan 0.000 0.481 311 S N 0.138 115.854 115.700 0.027 0.000 2.541 311 S HA 0.552 4.922 4.470 -0.166 0.000 0.271 311 S C -1.092 173.495 174.600 -0.022 0.000 1.133 311 S CA -0.957 57.237 58.200 -0.009 0.000 0.876 311 S CB 1.258 64.450 63.200 -0.014 0.000 1.105 311 S HN 0.803 nan 8.310 nan 0.000 0.470 312 D N 0.562 120.936 120.400 -0.044 0.000 2.701 312 D HA -0.122 4.418 4.640 -0.166 0.000 0.235 312 D C -0.412 175.872 176.300 -0.027 0.000 1.155 312 D CA 1.385 55.362 54.000 -0.039 0.000 0.649 312 D CB -1.811 38.974 40.800 -0.024 0.000 1.050 312 D HN 0.692 nan 8.370 nan 0.000 0.425 313 T N 0.561 115.100 114.554 -0.025 0.000 2.888 313 T HA 0.026 4.276 4.350 -0.166 0.000 0.301 313 T C 1.217 175.937 174.700 0.033 0.000 1.001 313 T CA -0.142 61.975 62.100 0.028 0.000 1.147 313 T CB 1.363 70.323 68.868 0.152 0.000 0.931 313 T HN 0.044 nan 8.240 nan 0.000 0.541 314 D N 2.283 122.708 120.400 0.042 0.000 2.648 314 D HA 0.150 4.690 4.640 -0.166 0.000 0.261 314 D C 1.224 177.581 176.300 0.095 0.000 1.261 314 D CA 0.458 54.492 54.000 0.055 0.000 1.011 314 D CB -0.030 40.797 40.800 0.045 0.000 1.092 314 D HN 0.627 nan 8.370 nan 0.000 0.417 315 G N 0.676 109.549 108.800 0.122 0.000 2.367 315 G HA2 0.572 4.432 3.960 -0.166 0.000 0.314 315 G HA3 0.572 4.432 3.960 -0.166 0.000 0.314 315 G C -0.147 174.849 174.900 0.160 0.000 1.130 315 G CA -0.337 44.858 45.100 0.159 0.000 0.864 315 G HN 0.299 nan 8.290 nan 0.000 0.486 316 I N -1.329 119.315 120.570 0.123 0.000 2.969 316 I HA 0.859 4.929 4.170 -0.166 0.000 0.307 316 I C -1.782 174.346 176.117 0.018 0.000 1.149 316 I CA -1.170 60.129 61.300 -0.002 0.000 1.008 316 I CB 3.022 41.061 38.000 0.066 0.000 1.232 316 I HN 0.359 nan 8.210 nan 0.000 0.435 317 D N 2.118 122.461 120.400 -0.095 0.000 2.654 317 D HA 0.735 5.275 4.640 -0.166 0.000 0.231 317 D C -1.528 174.822 176.300 0.082 0.000 1.239 317 D CA -0.122 53.908 54.000 0.050 0.000 0.790 317 D CB 2.858 43.691 40.800 0.055 0.000 1.480 317 D HN 0.567 nan 8.370 nan 0.000 0.442 318 V N 0.914 120.956 119.914 0.215 0.000 3.040 318 V HA 0.788 4.808 4.120 -0.166 0.000 0.312 318 V C -1.147 175.067 176.094 0.200 0.000 1.115 318 V CA -0.942 61.524 62.300 0.277 0.000 0.998 318 V CB 2.073 34.106 31.823 0.349 0.000 1.042 318 V HN 0.513 nan 8.190 nan 0.000 0.433 319 L N 1.995 123.326 121.223 0.181 0.000 2.596 319 L HA 0.763 5.003 4.340 -0.166 0.000 0.265 319 L C 0.257 177.210 176.870 0.139 0.000 0.962 319 L CA 0.146 55.070 54.840 0.139 0.000 0.891 319 L CB 1.590 43.730 42.059 0.135 0.000 1.248 319 L HN 0.828 nan 8.230 nan 0.000 0.410 320 G N 3.675 112.486 108.800 0.019 0.000 3.636 320 G HA2 0.410 4.270 3.960 -0.166 0.000 0.260 320 G HA3 0.410 4.270 3.960 -0.166 0.000 0.260 320 G C -0.980 174.041 174.900 0.200 0.000 1.014 320 G CA 0.036 45.161 45.100 0.042 0.000 1.797 320 G HN 0.370 nan 8.290 nan 0.000 0.637 321 F N 0.404 120.379 119.950 0.042 0.000 2.619 321 F HA 0.599 5.026 4.527 -0.166 0.000 0.308 321 F C 0.415 176.234 175.800 0.032 0.000 1.097 321 F CA -1.129 56.876 58.000 0.007 0.000 0.953 321 F CB 1.812 40.778 39.000 -0.057 0.000 1.287 321 F HN 0.236 nan 8.300 nan 0.000 0.446 322 G N 4.646 113.124 108.800 -0.536 0.000 2.298 322 G HA2 0.338 4.198 3.960 -0.166 0.000 0.263 322 G HA3 0.338 4.198 3.960 -0.166 0.000 0.263 322 G C -0.324 174.517 174.900 -0.097 0.000 1.229 322 G CA -0.288 44.628 45.100 -0.306 0.000 0.976 322 G HN 0.448 nan 8.290 nan 0.000 0.459 323 L N 2.834 124.097 121.223 0.067 0.000 2.978 323 L HA 0.369 4.609 4.340 -0.166 0.000 0.239 323 L C 1.305 178.263 176.870 0.148 0.000 1.293 323 L CA 0.815 55.730 54.840 0.125 0.000 1.085 323 L CB -1.288 40.861 42.059 0.151 0.000 1.432 323 L HN 0.982 nan 8.230 nan 0.000 0.512 324 G N 0.882 109.717 108.800 0.058 0.000 2.498 324 G HA2 -0.128 3.732 3.960 -0.166 0.000 0.651 324 G HA3 -0.128 3.732 3.960 -0.166 0.000 0.651 324 G C -2.174 172.729 174.900 0.005 0.000 1.284 324 G CA -0.249 44.876 45.100 0.042 0.000 0.950 324 G HN 0.044 nan 8.290 nan 0.000 0.511 325 P HA -0.020 nan 4.420 nan 0.000 0.221 325 P C 1.168 178.415 177.300 -0.087 0.000 1.150 325 P CA 1.931 65.001 63.100 -0.050 0.000 0.800 325 P CB 0.017 31.693 31.700 -0.039 0.000 0.787 326 E N -0.528 119.589 120.200 -0.137 0.000 2.112 326 E HA -0.105 4.145 4.350 -0.166 0.000 0.190 326 E C 0.190 176.464 176.600 -0.542 0.000 0.979 326 E CA 1.065 57.238 56.400 -0.379 0.000 0.814 326 E CB -0.892 28.491 29.700 -0.528 0.000 0.762 326 E HN 0.392 nan 8.360 nan 0.000 0.460 327 Y N 0.879 121.212 120.300 0.056 0.000 2.658 327 Y HA 0.289 4.740 4.550 -0.165 0.000 0.362 327 Y C -1.834 174.084 175.900 0.029 0.000 1.017 327 Y CA -2.585 55.569 58.100 0.090 0.000 1.134 327 Y CB 1.153 39.682 38.460 0.115 0.000 1.144 327 Y HN 0.013 nan 8.280 nan 0.000 0.655 328 P HA -0.131 nan 4.420 nan 0.000 0.222 328 P C 0.432 177.478 177.300 -0.422 0.000 1.147 328 P CA 1.462 64.424 63.100 -0.231 0.000 0.790 328 P CB 0.183 31.690 31.700 -0.321 0.000 0.780 329 F N -0.456 119.592 119.950 0.165 0.000 2.698 329 F HA 0.474 4.900 4.527 -0.167 0.000 0.304 329 F C 1.581 177.574 175.800 0.323 0.000 1.108 329 F CA 0.395 58.534 58.000 0.231 0.000 1.263 329 F CB 0.242 39.416 39.000 0.291 0.000 1.013 329 F HN 0.041 nan 8.300 nan 0.000 0.532 330 G N 1.462 110.486 108.800 0.375 0.000 2.660 330 G HA2 -0.082 3.779 3.960 -0.166 0.000 0.215 330 G HA3 -0.082 3.779 3.960 -0.166 0.000 0.215 330 G C -1.237 173.890 174.900 0.378 0.000 1.345 330 G CA -0.472 44.828 45.100 0.333 0.000 0.877 330 G HN 0.582 nan 8.290 nan 0.000 0.549 331 L N -3.324 118.070 121.223 0.285 0.000 2.540 331 L HA 0.915 5.155 4.340 -0.166 0.000 0.256 331 L C -1.294 175.792 176.870 0.360 0.000 1.001 331 L CA -1.262 53.745 54.840 0.277 0.000 0.843 331 L CB 2.223 44.241 42.059 -0.069 0.000 1.436 331 L HN 1.173 nan 8.230 nan 0.000 0.410 332 F N 2.336 122.438 119.950 0.253 0.000 2.444 332 F HA 0.768 5.195 4.527 -0.168 0.000 0.342 332 F C -1.023 174.867 175.800 0.149 0.000 1.121 332 F CA -0.525 57.623 58.000 0.248 0.000 0.997 332 F CB 1.790 40.996 39.000 0.343 0.000 1.130 332 F HN 0.300 nan 8.300 nan 0.000 0.454 333 V N 5.145 124.814 119.914 -0.408 0.000 2.581 333 V HA 0.911 4.931 4.120 -0.166 0.000 0.303 333 V C -0.426 175.378 176.094 -0.482 0.000 1.041 333 V CA -0.642 61.482 62.300 -0.293 0.000 0.907 333 V CB 1.220 32.960 31.823 -0.139 0.000 0.994 333 V HN 1.030 nan 8.190 nan 0.000 0.442 334 A N 2.935 125.645 122.820 -0.185 0.000 2.455 334 A HA 0.646 4.866 4.320 -0.166 0.000 0.300 334 A C -0.712 176.924 177.584 0.087 0.000 1.040 334 A CA -0.581 51.408 52.037 -0.081 0.000 0.697 334 A CB 1.854 20.785 19.000 -0.114 0.000 1.265 334 A HN 0.697 nan 8.150 nan 0.000 0.407 335 Q N 0.888 120.726 119.800 0.064 0.000 2.394 335 Q HA 0.206 4.446 4.340 -0.166 0.000 0.248 335 Q C -1.335 174.570 176.000 -0.158 0.000 0.992 335 Q CA 0.302 55.940 55.803 -0.275 0.000 0.888 335 Q CB 1.002 29.594 28.738 -0.243 0.000 1.257 335 Q HN 0.697 nan 8.270 nan 0.000 0.462 336 D N 1.257 121.506 120.400 -0.251 0.000 2.593 336 D HA 0.360 4.900 4.640 -0.166 0.000 0.251 336 D C 0.487 176.714 176.300 -0.121 0.000 1.140 336 D CA -0.249 53.682 54.000 -0.116 0.000 0.855 336 D CB 1.343 42.092 40.800 -0.085 0.000 1.267 336 D HN 0.656 nan 8.370 nan 0.000 0.532 337 G N 2.921 111.680 108.800 -0.068 0.000 2.421 337 G HA2 -0.098 3.762 3.960 -0.166 0.000 0.217 337 G HA3 -0.098 3.762 3.960 -0.166 0.000 0.217 337 G C 0.252 175.126 174.900 -0.043 0.000 1.143 337 G CA 0.408 45.475 45.100 -0.055 0.000 0.784 337 G HN 0.472 nan 8.290 nan 0.000 0.541 338 E N 0.273 120.452 120.200 -0.034 0.000 2.346 338 E HA 0.258 4.508 4.350 -0.166 0.000 0.239 338 E C -1.036 175.549 176.600 -0.025 0.000 0.943 338 E CA -0.530 55.855 56.400 -0.024 0.000 0.751 338 E CB 0.977 30.669 29.700 -0.014 0.000 1.241 338 E HN 0.205 nan 8.360 nan 0.000 0.423 339 N N 2.638 121.318 118.700 -0.032 0.000 2.422 339 N HA 0.274 4.914 4.740 -0.166 0.000 0.264 339 N C -1.212 174.285 175.510 -0.022 0.000 1.063 339 N CA -0.294 52.737 53.050 -0.031 0.000 0.959 339 N CB 0.464 38.927 38.487 -0.040 0.000 1.087 339 N HN 0.253 nan 8.380 nan 0.000 0.483 340 I N 2.851 123.407 120.570 -0.023 0.000 2.354 340 I HA 0.257 4.327 4.170 -0.166 0.000 0.286 340 I C -0.642 175.446 176.117 -0.048 0.000 1.007 340 I CA -0.469 60.819 61.300 -0.020 0.000 1.167 340 I CB 1.341 39.335 38.000 -0.010 0.000 1.320 340 I HN 0.423 nan 8.210 nan 0.000 0.458 341 D N 5.870 126.238 120.400 -0.053 0.000 2.344 341 D HA 0.315 4.855 4.640 -0.166 0.000 0.239 341 D C 0.027 176.283 176.300 -0.074 0.000 1.064 341 D CA -0.071 53.840 54.000 -0.149 0.000 0.829 341 D CB 0.762 41.488 40.800 -0.123 0.000 1.129 341 D HN 0.450 nan 8.370 nan 0.000 0.506 342 H N 1.781 120.863 119.070 0.021 0.000 2.713 342 H HA -0.196 4.260 4.556 -0.166 0.000 0.311 342 H C 1.275 176.613 175.328 0.016 0.000 1.175 342 H CA 0.994 57.053 56.048 0.019 0.000 1.143 342 H CB -1.348 28.425 29.762 0.018 0.000 1.434 342 H HN 0.879 nan 8.280 nan 0.000 0.418 343 G N -0.569 108.278 108.800 0.079 0.000 2.184 343 G HA2 -0.310 3.550 3.960 -0.166 0.000 0.264 343 G HA3 -0.310 3.550 3.960 -0.166 0.000 0.264 343 G C 0.204 175.132 174.900 0.047 0.000 0.975 343 G CA 0.777 45.910 45.100 0.055 0.000 0.642 343 G HN 0.553 nan 8.290 nan 0.000 0.536 344 Q N -0.488 119.345 119.800 0.054 0.000 2.297 344 Q HA 0.612 4.852 4.340 -0.166 0.000 0.268 344 Q C -0.144 175.872 176.000 0.026 0.000 1.045 344 Q CA -0.952 54.877 55.803 0.043 0.000 0.861 344 Q CB 1.675 30.449 28.738 0.060 0.000 1.344 344 Q HN 0.200 nan 8.270 nan 0.000 0.452 345 K N 0.499 120.912 120.400 0.021 0.000 2.326 345 K HA 0.477 4.697 4.320 -0.166 0.000 0.275 345 K C -0.899 175.711 176.600 0.016 0.000 1.018 345 K CA 0.186 56.481 56.287 0.013 0.000 0.962 345 K CB 0.666 33.173 32.500 0.012 0.000 0.953 345 K HN 0.693 nan 8.250 nan 0.000 0.475 346 A N 3.072 125.897 122.820 0.008 0.000 2.569 346 A HA 0.515 4.735 4.320 -0.166 0.000 0.290 346 A C -1.071 176.517 177.584 0.006 0.000 1.136 346 A CA -1.001 51.043 52.037 0.012 0.000 0.710 346 A CB 0.844 19.850 19.000 0.009 0.000 1.303 346 A HN 0.706 nan 8.150 nan 0.000 0.413 347 N N 0.957 119.665 118.700 0.014 0.000 2.371 347 N HA 0.173 4.813 4.740 -0.166 0.000 0.243 347 N C -0.042 175.463 175.510 -0.007 0.000 1.287 347 N CA 0.088 53.145 53.050 0.011 0.000 0.911 347 N CB 0.181 38.686 38.487 0.030 0.000 1.142 347 N HN 0.668 nan 8.380 nan 0.000 0.451 348 Q N 0.437 120.222 119.800 -0.025 0.000 2.432 348 Q HA 0.089 4.329 4.340 -0.166 0.000 0.264 348 Q C 0.166 176.105 176.000 -0.102 0.000 1.035 348 Q CA 0.480 56.234 55.803 -0.082 0.000 0.908 348 Q CB 0.451 29.123 28.738 -0.111 0.000 1.280 348 Q HN 0.796 nan 8.270 nan 0.000 0.455 349 N N -1.065 117.508 118.700 -0.212 0.000 3.449 349 N HA 0.519 5.159 4.740 -0.166 0.000 0.312 349 N C -1.515 173.715 175.510 -0.467 0.000 1.582 349 N CA -0.814 52.114 53.050 -0.205 0.000 0.850 349 N CB 0.899 39.365 38.487 -0.036 0.000 1.822 349 N HN 0.252 nan 8.380 nan 0.000 0.577 350 F N -0.325 119.558 119.950 -0.112 0.000 2.563 350 F HA 0.559 4.985 4.527 -0.168 0.000 0.316 350 F C -0.364 175.387 175.800 -0.082 0.000 1.076 350 F CA -0.695 57.244 58.000 -0.103 0.000 0.921 350 F CB 2.108 41.015 39.000 -0.154 0.000 1.209 350 F HN 0.292 nan 8.300 nan 0.000 0.462 351 K N 1.994 122.465 120.400 0.118 0.000 2.182 351 K HA 0.654 4.874 4.320 -0.166 0.000 0.262 351 K C -1.102 175.550 176.600 0.086 0.000 0.957 351 K CA -0.493 55.848 56.287 0.089 0.000 0.842 351 K CB 1.418 33.971 32.500 0.089 0.000 1.099 351 K HN 0.443 nan 8.250 nan 0.000 0.438 352 M N 2.378 122.036 119.600 0.097 0.000 2.129 352 M HA 0.364 4.744 4.480 -0.166 0.000 0.348 352 M C -1.058 175.357 176.300 0.192 0.000 1.116 352 M CA -0.554 54.803 55.300 0.095 0.000 1.022 352 M CB 1.672 34.297 32.600 0.041 0.000 1.599 352 M HN 0.126 nan 8.290 nan 0.000 0.449 353 V N 5.589 125.647 119.914 0.241 0.000 2.409 353 V HA 0.480 4.500 4.120 -0.166 0.000 0.291 353 V C -2.342 173.952 176.094 0.334 0.000 1.020 353 V CA -1.907 60.562 62.300 0.282 0.000 0.848 353 V CB 1.713 33.721 31.823 0.307 0.000 0.990 353 V HN 0.614 nan 8.190 nan 0.000 0.430 354 P HA -0.019 nan 4.420 nan 0.000 0.267 354 P C 0.683 178.167 177.300 0.307 0.000 1.209 354 P CA 0.026 63.373 63.100 0.411 0.000 0.763 354 P CB 0.512 32.408 31.700 0.327 0.000 0.816 355 W N 5.803 127.235 121.300 0.219 0.000 2.305 355 W HA -0.257 4.303 4.660 -0.166 0.000 0.308 355 W C 1.524 178.037 176.519 -0.009 0.000 1.226 355 W CA 1.966 59.386 57.345 0.126 0.000 1.253 355 W CB -0.052 29.552 29.460 0.240 0.000 1.146 355 W HN 0.476 nan 8.180 nan 0.000 0.507 356 E N 0.923 121.097 120.200 -0.043 0.000 2.273 356 E HA -0.264 3.986 4.350 -0.166 0.000 0.198 356 E C 1.822 178.201 176.600 -0.368 0.000 1.002 356 E CA 1.424 57.630 56.400 -0.323 0.000 0.828 356 E CB -0.913 28.621 29.700 -0.275 0.000 0.747 356 E HN 0.343 nan 8.360 nan 0.000 0.491 357 R N 0.102 120.441 120.500 -0.270 0.000 2.115 357 R HA 0.107 4.347 4.340 -0.166 0.000 0.226 357 R C 2.369 178.402 176.300 -0.445 0.000 1.100 357 R CA 1.271 57.212 56.100 -0.265 0.000 0.980 357 R CB -0.107 30.120 30.300 -0.121 0.000 0.875 357 R HN 0.258 nan 8.270 nan 0.000 0.445 358 I N -0.767 119.380 120.570 -0.704 0.000 2.867 358 I HA 0.002 4.072 4.170 -0.166 0.000 0.265 358 I C 2.213 177.687 176.117 -1.072 0.000 1.162 358 I CA 0.550 61.280 61.300 -0.949 0.000 1.471 358 I CB -0.068 37.139 38.000 -1.323 0.000 1.123 358 I HN 0.104 nan 8.210 nan 0.000 0.440 359 A N 0.569 122.683 122.820 -1.175 0.000 1.898 359 A HA -0.268 3.953 4.320 -0.166 0.000 0.216 359 A C 1.984 179.201 177.584 -0.612 0.000 1.181 359 A CA 2.200 53.758 52.037 -0.798 0.000 0.620 359 A CB -0.708 17.916 19.000 -0.626 0.000 0.819 359 A HN 0.407 nan 8.150 nan 0.000 0.442 360 D N -0.430 119.631 120.400 -0.565 0.000 2.182 360 D HA -0.143 4.397 4.640 -0.166 0.000 0.201 360 D C 1.716 177.751 176.300 -0.442 0.000 0.986 360 D CA 1.229 54.977 54.000 -0.420 0.000 0.847 360 D CB 0.075 40.704 40.800 -0.285 0.000 0.942 360 D HN 0.219 nan 8.370 nan 0.000 0.467 361 K N 0.029 120.049 120.400 -0.633 0.000 2.366 361 K HA 0.044 4.264 4.320 -0.166 0.000 0.198 361 K C 1.778 177.954 176.600 -0.707 0.000 1.044 361 K CA 0.450 56.274 56.287 -0.772 0.000 0.973 361 K CB 0.044 31.718 32.500 -1.377 0.000 0.767 361 K HN 0.541 nan 8.250 nan 0.000 0.475 362 I N -3.937 116.248 120.570 -0.642 0.000 4.018 362 I HA 0.340 4.410 4.170 -0.166 0.000 0.337 362 I C 0.786 176.703 176.117 -0.333 0.000 1.327 362 I CA 0.185 61.210 61.300 -0.458 0.000 1.100 362 I CB 0.248 37.985 38.000 -0.437 0.000 1.025 362 I HN 0.069 nan 8.210 nan 0.000 0.396 363 G N 1.958 110.542 108.800 -0.359 0.000 2.143 363 G HA2 -0.319 3.541 3.960 -0.166 0.000 0.249 363 G HA3 -0.319 3.541 3.960 -0.166 0.000 0.249 363 G C -0.121 174.525 174.900 -0.422 0.000 0.981 363 G CA 0.022 44.928 45.100 -0.323 0.000 0.665 363 G HN 0.432 nan 8.290 nan 0.000 0.528 364 F N 3.427 123.012 119.950 -0.608 0.000 2.411 364 F HA 0.645 5.073 4.527 -0.165 0.000 0.355 364 F C 0.138 175.565 175.800 -0.621 0.000 1.117 364 F CA -1.606 56.141 58.000 -0.422 0.000 1.139 364 F CB 0.606 39.523 39.000 -0.137 0.000 1.120 364 F HN 0.186 nan 8.300 nan 0.000 0.493 365 H N 6.366 125.130 119.070 -0.510 0.000 2.786 365 H HA 0.297 4.754 4.556 -0.166 0.000 0.284 365 H C -2.335 172.635 175.328 -0.597 0.000 1.104 365 H CA -1.818 53.915 56.048 -0.525 0.000 1.339 365 H CB 0.609 30.210 29.762 -0.268 0.000 1.427 365 H HN 0.435 nan 8.280 nan 0.000 0.497 366 P HA 0.059 nan 4.420 nan 0.000 0.271 366 P C 0.114 177.466 177.300 0.088 0.000 1.216 366 P CA -0.296 62.648 63.100 -0.259 0.000 0.776 366 P CB 1.184 32.887 31.700 0.006 0.000 0.881 367 Q N 2.120 121.995 119.800 0.124 0.000 2.307 367 Q HA 0.079 4.319 4.340 -0.166 0.000 0.259 367 Q C 1.038 177.144 176.000 0.177 0.000 0.998 367 Q CA -0.206 55.683 55.803 0.142 0.000 0.923 367 Q CB 0.814 29.610 28.738 0.096 0.000 1.196 367 Q HN 0.278 nan 8.270 nan 0.000 0.416 368 V N 4.713 124.743 119.914 0.194 0.000 2.527 368 V HA -0.276 3.744 4.120 -0.166 0.000 0.255 368 V C 1.409 177.457 176.094 -0.078 0.000 1.081 368 V CA 2.539 64.833 62.300 -0.010 0.000 1.092 368 V CB -0.303 31.412 31.823 -0.180 0.000 0.673 368 V HN 0.917 nan 8.190 nan 0.000 0.470 369 N N -0.818 117.872 118.700 -0.017 0.000 2.230 369 N HA 0.004 4.644 4.740 -0.166 0.000 0.202 369 N C 1.062 176.588 175.510 0.027 0.000 1.119 369 N CA 0.004 53.041 53.050 -0.022 0.000 0.851 369 N CB 0.289 38.767 38.487 -0.015 0.000 0.990 369 N HN 0.425 nan 8.380 nan 0.000 0.497 370 K N 0.743 121.180 120.400 0.061 0.000 2.758 370 K HA 0.202 4.422 4.320 -0.166 0.000 0.208 370 K C -0.407 176.272 176.600 0.132 0.000 1.091 370 K CA -0.195 56.147 56.287 0.091 0.000 1.059 370 K CB 0.490 33.045 32.500 0.092 0.000 0.801 370 K HN 0.147 nan 8.250 nan 0.000 0.470 371 Q N 0.456 120.341 119.800 0.141 0.000 2.259 371 Q HA 0.246 4.486 4.340 -0.166 0.000 0.246 371 Q C -0.493 175.667 176.000 0.268 0.000 0.920 371 Q CA -0.684 55.243 55.803 0.206 0.000 0.895 371 Q CB 2.271 31.112 28.738 0.171 0.000 1.220 371 Q HN -0.020 nan 8.270 nan 0.000 0.439 372 V N 2.570 122.595 119.914 0.185 0.000 2.439 372 V HA -0.010 4.011 4.120 -0.166 0.000 0.271 372 V C 0.027 176.049 176.094 -0.119 0.000 1.040 372 V CA -0.182 62.144 62.300 0.042 0.000 1.002 372 V CB 0.772 32.581 31.823 -0.022 0.000 1.000 372 V HN 0.667 nan 8.190 nan 0.000 0.477 373 D N 7.110 127.320 120.400 -0.317 0.000 2.312 373 D HA 0.222 4.762 4.640 -0.166 0.000 0.252 373 D C -1.492 174.462 176.300 -0.576 0.000 1.150 373 D CA -2.043 51.480 54.000 -0.795 0.000 0.870 373 D CB 2.122 42.551 40.800 -0.619 0.000 1.153 373 D HN 0.195 nan 8.370 nan 0.000 0.457 374 P HA -0.157 nan 4.420 nan 0.000 0.216 374 P C 0.768 177.802 177.300 -0.443 0.000 1.154 374 P CA 1.348 64.126 63.100 -0.537 0.000 0.865 374 P CB 0.113 31.380 31.700 -0.722 0.000 0.789 375 R N -0.718 119.475 120.500 -0.511 0.000 2.480 375 R HA 0.206 4.446 4.340 -0.166 0.000 0.277 375 R C 0.279 176.463 176.300 -0.194 0.000 1.008 375 R CA 0.318 56.248 56.100 -0.284 0.000 1.090 375 R CB -0.335 29.806 30.300 -0.264 0.000 1.234 375 R HN 0.149 nan 8.270 nan 0.000 0.549 376 K N 1.102 121.368 120.400 -0.223 0.000 3.320 376 K HA 0.340 4.561 4.320 -0.166 0.000 0.194 376 K C -0.454 176.057 176.600 -0.149 0.000 1.085 376 K CA -0.124 56.067 56.287 -0.160 0.000 0.901 376 K CB 0.875 33.279 32.500 -0.160 0.000 0.765 376 K HN 0.064 nan 8.250 nan 0.000 0.480 377 M N 0.187 119.696 119.600 -0.151 0.000 2.369 377 M HA 0.366 4.746 4.480 -0.166 0.000 0.291 377 M C 0.372 176.602 176.300 -0.117 0.000 1.178 377 M CA -0.096 55.113 55.300 -0.152 0.000 0.996 377 M CB 1.391 33.868 32.600 -0.204 0.000 1.472 377 M HN 0.019 nan 8.290 nan 0.000 0.496 378 T N -1.694 112.792 114.554 -0.114 0.000 2.888 378 T HA 0.365 4.615 4.350 -0.166 0.000 0.288 378 T C -1.317 173.309 174.700 -0.123 0.000 1.063 378 T CA -0.893 61.143 62.100 -0.106 0.000 1.010 378 T CB 1.615 70.430 68.868 -0.088 0.000 1.214 378 T HN 0.557 nan 8.240 nan 0.000 0.533 379 D N -0.684 119.646 120.400 -0.117 0.000 2.210 379 D HA 0.440 4.981 4.640 -0.166 0.000 0.249 379 D C 0.163 176.371 176.300 -0.154 0.000 1.062 379 D CA -0.528 53.400 54.000 -0.120 0.000 0.891 379 D CB 0.765 41.511 40.800 -0.091 0.000 1.186 379 D HN 0.446 nan 8.370 nan 0.000 0.432 380 R N 1.565 121.946 120.500 -0.198 0.000 2.563 380 R HA 0.224 4.464 4.340 -0.166 0.000 0.443 380 R C -0.075 176.136 176.300 -0.148 0.000 0.956 380 R CA -0.354 55.568 56.100 -0.298 0.000 1.141 380 R CB 0.606 30.433 30.300 -0.788 0.000 1.553 380 R HN 0.286 nan 8.270 nan 0.000 0.577 381 S N 0.000 115.670 115.700 -0.050 0.000 2.498 381 S HA 0.000 4.370 4.470 -0.166 0.000 0.327 381 S CA 0.000 58.215 58.200 0.025 0.000 1.107 381 S CB 0.000 63.216 63.200 0.027 0.000 0.593 381 S HN 0.000 nan 8.310 nan 0.000 0.517