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 3i1s_1_C DATA FIRST_RESID 1 DATA SEQUENCE GQKVHPNGIR LGIVKPWNST WFANTKEFAD NLDSDFKVRQ YLTKELAKAS DATA SEQUENCE VSRIVIERPA KSIRVTIHTA RPGIVIGKKG EDVEKLRKVV ADIAGVPAQI DATA SEQUENCE NIAEVRKPEL DAKLVADSIT SQLERRVMFR RAMKRAVQNA MRLGAKGIKV DATA SEQUENCE EVSGRLGGAE IARTEWYREG RVPLHTLRAD IDYNTSEAHT TYGVIGVKVW DATA SEQUENCE IFKGEI 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.896 174.900 -0.007 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 Q N 0.221 120.015 119.800 -0.009 0.000 2.204 2 Q HA 0.107 4.447 4.340 0.000 0.000 0.198 2 Q C 0.509 176.503 176.000 -0.008 0.000 0.946 2 Q CA 0.764 56.559 55.803 -0.014 0.000 0.859 2 Q CB 0.573 29.294 28.738 -0.029 0.000 0.946 2 Q HN 0.474 nan 8.270 nan 0.000 0.474 3 K N 0.426 120.824 120.400 -0.004 0.000 2.378 3 K HA 0.407 4.727 4.320 0.000 0.000 0.252 3 K C -1.276 175.320 176.600 -0.007 0.000 0.931 3 K CA -0.395 55.888 56.287 -0.007 0.000 0.794 3 K CB 3.234 35.734 32.500 -0.000 0.000 1.181 3 K HN -0.162 nan 8.250 nan 0.000 0.425 4 V N 3.054 122.949 119.914 -0.031 0.000 2.686 4 V HA 0.072 4.192 4.120 0.000 0.000 0.295 4 V C -0.194 175.894 176.094 -0.010 0.000 1.057 4 V CA -0.328 61.958 62.300 -0.023 0.000 1.012 4 V CB 0.989 32.781 31.823 -0.052 0.000 1.006 4 V HN 0.760 nan 8.190 nan 0.000 0.477 5 H N 8.284 127.284 119.070 -0.116 0.000 3.138 5 H HA 0.128 4.684 4.556 0.000 0.000 0.275 5 H C -1.456 173.777 175.328 -0.158 0.000 0.997 5 H CA -1.208 54.739 56.048 -0.168 0.000 1.460 5 H CB 1.325 31.018 29.762 -0.116 0.000 1.524 5 H HN 0.551 nan 8.280 nan 0.000 0.532 6 P HA -0.223 nan 4.420 nan 0.000 0.216 6 P C 1.053 178.136 177.300 -0.361 0.000 1.150 6 P CA 1.385 64.350 63.100 -0.226 0.000 0.843 6 P CB 0.404 32.071 31.700 -0.054 0.000 0.787 7 N N 0.172 118.446 118.700 -0.710 0.000 2.047 7 N HA -0.106 4.634 4.740 0.000 0.000 0.193 7 N C 2.244 177.435 175.510 -0.531 0.000 1.055 7 N CA 2.083 54.778 53.050 -0.591 0.000 0.847 7 N CB -1.290 36.855 38.487 -0.569 0.000 1.038 7 N HN -0.010 nan 8.380 nan 0.000 0.427 8 G N 0.608 109.017 108.800 -0.651 0.000 2.513 8 G HA2 -0.285 3.675 3.960 0.000 0.000 0.219 8 G HA3 -0.285 3.675 3.960 0.000 0.000 0.219 8 G C 1.500 176.251 174.900 -0.249 0.000 1.160 8 G CA 1.196 46.113 45.100 -0.305 0.000 0.767 8 G HN 0.426 nan 8.290 nan 0.000 0.571 9 I N 0.321 120.753 120.570 -0.230 0.000 2.493 9 I HA 0.018 4.188 4.170 0.000 0.000 0.254 9 I C 2.191 178.216 176.117 -0.154 0.000 1.160 9 I CA 0.687 61.893 61.300 -0.157 0.000 1.445 9 I CB -0.051 37.865 38.000 -0.140 0.000 1.086 9 I HN 0.038 nan 8.210 nan 0.000 0.433 10 R N -0.488 119.896 120.500 -0.193 0.000 2.466 10 R HA 0.231 4.571 4.340 0.000 0.000 0.279 10 R C 1.747 177.916 176.300 -0.218 0.000 0.976 10 R CA -0.086 55.920 56.100 -0.156 0.000 1.081 10 R CB 0.081 30.310 30.300 -0.118 0.000 1.215 10 R HN 0.370 nan 8.270 nan 0.000 0.546 11 L N -0.475 120.553 121.223 -0.325 0.000 2.056 11 L HA -0.094 4.246 4.340 0.000 0.000 0.207 11 L C 2.387 178.952 176.870 -0.509 0.000 1.078 11 L CA 1.606 56.081 54.840 -0.608 0.000 0.749 11 L CB -0.615 40.969 42.059 -0.792 0.000 0.901 11 L HN 0.339 nan 8.230 nan 0.000 0.433 12 G N 0.584 109.283 108.800 -0.169 0.000 2.453 12 G HA2 -0.122 3.838 3.960 0.000 0.000 0.215 12 G HA3 -0.122 3.838 3.960 0.000 0.000 0.215 12 G C 0.841 175.802 174.900 0.102 0.000 1.201 12 G CA 0.412 45.564 45.100 0.086 0.000 0.784 12 G HN 0.146 nan 8.290 nan 0.000 0.545 13 I N 0.300 120.884 120.570 0.023 0.000 2.404 13 I HA 0.360 4.530 4.170 0.000 0.000 0.293 13 I C 0.395 176.518 176.117 0.010 0.000 0.992 13 I CA -0.871 60.450 61.300 0.036 0.000 1.149 13 I CB 1.320 39.337 38.000 0.028 0.000 1.315 13 I HN 0.049 nan 8.210 nan 0.000 0.446 14 V N 3.599 123.532 119.914 0.031 0.000 5.925 14 V HA -0.251 3.869 4.120 0.000 0.000 0.321 14 V C -0.042 176.047 176.094 -0.008 0.000 0.499 14 V CA 0.960 63.270 62.300 0.018 0.000 0.667 14 V CB -2.218 29.615 31.823 0.016 0.000 0.336 14 V HN 1.039 nan 8.190 nan 0.000 1.132 15 K N -0.257 120.140 120.400 -0.005 0.000 2.707 15 K HA 0.515 4.835 4.320 0.000 0.000 0.275 15 K C -3.098 173.481 176.600 -0.035 0.000 1.060 15 K CA -0.681 55.577 56.287 -0.048 0.000 0.969 15 K CB 2.112 34.536 32.500 -0.127 0.000 1.379 15 K HN 0.128 nan 8.250 nan 0.000 0.409 16 P HA 0.379 nan 4.420 nan 0.000 0.280 16 P C -0.048 177.361 177.300 0.183 0.000 1.272 16 P CA -0.740 62.517 63.100 0.263 0.000 0.819 16 P CB 0.578 32.404 31.700 0.210 0.000 1.122 17 W N 0.236 121.542 121.300 0.010 0.000 1.779 17 W HA 0.160 4.820 4.660 0.000 0.000 0.531 17 W C 0.982 177.521 176.519 0.033 0.000 2.111 17 W CA -0.009 57.343 57.345 0.011 0.000 2.396 17 W CB 0.014 29.468 29.460 -0.011 0.000 1.997 17 W HN 0.425 nan 8.180 nan 0.000 0.791 18 N N -1.763 117.131 118.700 0.324 0.000 2.066 18 N HA -0.015 4.726 4.740 0.000 0.000 0.232 18 N C -0.563 175.098 175.510 0.252 0.000 1.316 18 N CA -0.001 53.190 53.050 0.235 0.000 0.847 18 N CB 0.682 39.276 38.487 0.179 0.000 1.165 18 N HN -0.085 nan 8.380 nan 0.000 0.471 19 S N 0.485 116.322 115.700 0.227 0.000 2.468 19 S HA 0.101 4.571 4.470 0.000 0.000 0.190 19 S C 0.542 175.018 174.600 -0.206 0.000 1.445 19 S CA -0.262 58.010 58.200 0.121 0.000 1.084 19 S CB 0.848 64.108 63.200 0.100 0.000 1.175 19 S HN 0.148 nan 8.310 nan 0.000 0.484 20 T N 2.736 117.302 114.554 0.020 0.000 3.317 20 T HA 0.069 4.419 4.350 0.000 0.000 0.250 20 T C 0.914 175.590 174.700 -0.040 0.000 1.106 20 T CA -0.297 61.762 62.100 -0.069 0.000 0.986 20 T CB -0.247 68.643 68.868 0.037 0.000 1.010 20 T HN 0.714 nan 8.240 nan 0.000 0.560 21 W N 0.034 121.380 121.300 0.077 0.000 1.779 21 W HA 0.541 5.201 4.660 0.000 0.000 0.531 21 W C -0.281 176.355 176.519 0.195 0.000 2.111 21 W CA -1.173 56.236 57.345 0.108 0.000 2.396 21 W CB -0.535 28.978 29.460 0.088 0.000 1.997 21 W HN 0.122 nan 8.180 nan 0.000 0.791 22 F N 0.160 120.451 119.950 0.567 0.000 2.665 22 F HA 0.636 5.163 4.527 0.000 0.000 0.308 22 F C -1.204 174.925 175.800 0.549 0.000 1.112 22 F CA -0.751 57.473 58.000 0.372 0.000 0.972 22 F CB 1.134 40.214 39.000 0.134 0.000 1.295 22 F HN 0.742 nan 8.300 nan 0.000 0.440 23 A N 4.037 126.420 122.820 -0.728 0.000 2.564 23 A HA 0.563 4.883 4.320 0.000 0.000 0.291 23 A C -1.284 175.875 177.584 -0.708 0.000 1.102 23 A CA -0.958 50.760 52.037 -0.533 0.000 0.660 23 A CB 1.152 20.289 19.000 0.228 0.000 1.283 23 A HN 0.774 nan 8.150 nan 0.000 0.430 24 N N -0.543 117.961 118.700 -0.327 0.000 2.440 24 N HA 0.286 5.026 4.740 0.000 0.000 0.264 24 N C 0.490 175.948 175.510 -0.087 0.000 1.328 24 N CA 1.175 54.107 53.050 -0.197 0.000 0.882 24 N CB -0.019 38.423 38.487 -0.076 0.000 1.122 24 N HN 0.629 nan 8.380 nan 0.000 0.422 25 T N 0.324 114.871 114.554 -0.013 0.000 2.986 25 T HA 0.187 4.537 4.350 0.000 0.000 0.264 25 T C 0.937 175.679 174.700 0.070 0.000 0.964 25 T CA -0.131 61.995 62.100 0.043 0.000 0.895 25 T CB 0.720 69.592 68.868 0.006 0.000 1.163 25 T HN 0.144 nan 8.240 nan 0.000 0.517 26 K N 2.187 122.612 120.400 0.042 0.000 2.505 26 K HA 0.099 4.419 4.320 0.000 0.000 0.192 26 K C 1.165 177.781 176.600 0.028 0.000 1.025 26 K CA 0.621 56.926 56.287 0.030 0.000 1.086 26 K CB 0.275 32.783 32.500 0.013 0.000 0.840 26 K HN 0.524 nan 8.250 nan 0.000 0.514 27 E N -1.934 118.298 120.200 0.054 0.000 2.321 27 E HA -0.064 4.286 4.350 0.000 0.000 0.158 27 E C 0.913 177.541 176.600 0.047 0.000 0.877 27 E CA -0.263 56.148 56.400 0.017 0.000 1.344 27 E CB -1.327 28.352 29.700 -0.034 0.000 1.630 27 E HN 0.035 nan 8.360 nan 0.000 0.669 28 F N 2.950 122.899 119.950 -0.002 0.000 2.202 28 F HA 0.066 4.593 4.527 0.000 0.000 0.301 28 F C 2.150 178.014 175.800 0.107 0.000 1.082 28 F CA 2.209 60.263 58.000 0.089 0.000 1.313 28 F CB -0.126 38.924 39.000 0.085 0.000 1.024 28 F HN 0.179 nan 8.300 nan 0.000 0.495 29 A N 0.247 123.114 122.820 0.078 0.000 1.877 29 A HA -0.194 4.126 4.320 0.000 0.000 0.216 29 A C 1.825 179.358 177.584 -0.085 0.000 1.186 29 A CA 2.067 54.102 52.037 -0.002 0.000 0.620 29 A CB -1.150 17.890 19.000 0.066 0.000 0.822 29 A HN 0.475 nan 8.150 nan 0.000 0.443 30 D N 0.029 120.380 120.400 -0.081 0.000 2.084 30 D HA -0.147 4.493 4.640 0.000 0.000 0.194 30 D C 1.653 177.821 176.300 -0.221 0.000 0.990 30 D CA 1.511 55.439 54.000 -0.121 0.000 0.826 30 D CB -0.473 40.268 40.800 -0.099 0.000 0.971 30 D HN 0.602 nan 8.370 nan 0.000 0.453 31 N N -0.002 118.526 118.700 -0.286 0.000 2.430 31 N HA -0.100 4.640 4.740 0.000 0.000 0.186 31 N C 1.547 176.774 175.510 -0.471 0.000 1.032 31 N CA 0.201 52.969 53.050 -0.470 0.000 0.893 31 N CB 0.032 38.074 38.487 -0.742 0.000 0.957 31 N HN 0.174 nan 8.380 nan 0.000 0.442 32 L N 0.231 121.216 121.223 -0.398 0.000 2.068 32 L HA -0.118 4.222 4.340 0.000 0.000 0.204 32 L C 2.164 178.453 176.870 -0.968 0.000 1.076 32 L CA 0.807 55.298 54.840 -0.581 0.000 0.753 32 L CB -0.360 41.572 42.059 -0.211 0.000 0.910 32 L HN 0.069 nan 8.230 nan 0.000 0.439 33 D N 0.216 120.386 120.400 -0.383 0.000 2.120 33 D HA -0.234 4.406 4.640 0.000 0.000 0.191 33 D C 2.289 178.420 176.300 -0.282 0.000 0.994 33 D CA 2.119 56.004 54.000 -0.192 0.000 0.838 33 D CB -0.085 40.667 40.800 -0.079 0.000 0.976 33 D HN 0.275 nan 8.370 nan 0.000 0.447 34 S N -0.155 115.383 115.700 -0.270 0.000 2.374 34 S HA -0.253 4.217 4.470 0.000 0.000 0.227 34 S C 1.889 176.328 174.600 -0.267 0.000 1.037 34 S CA 1.628 59.696 58.200 -0.221 0.000 1.024 34 S CB -0.697 62.376 63.200 -0.212 0.000 0.861 34 S HN 0.251 nan 8.310 nan 0.000 0.456 35 D N 0.991 121.110 120.400 -0.469 0.000 2.203 35 D HA -0.118 4.522 4.640 0.000 0.000 0.199 35 D C 1.137 177.282 176.300 -0.259 0.000 0.997 35 D CA 1.282 55.016 54.000 -0.443 0.000 0.863 35 D CB -0.176 40.235 40.800 -0.648 0.000 0.928 35 D HN 0.581 nan 8.370 nan 0.000 0.458 36 F N -0.161 119.813 119.950 0.040 0.000 2.717 36 F HA 0.212 4.739 4.527 0.000 0.000 0.295 36 F C 2.136 177.960 175.800 0.039 0.000 1.117 36 F CA -0.316 57.710 58.000 0.044 0.000 1.361 36 F CB -0.198 38.823 39.000 0.035 0.000 1.112 36 F HN -0.270 nan 8.300 nan 0.000 0.594 37 K N 1.098 121.560 120.400 0.103 0.000 2.057 37 K HA -0.080 4.240 4.320 0.000 0.000 0.207 37 K C 2.357 179.013 176.600 0.094 0.000 1.049 37 K CA 1.726 58.053 56.287 0.068 0.000 0.931 37 K CB -0.769 31.724 32.500 -0.011 0.000 0.714 37 K HN 0.349 nan 8.250 nan 0.000 0.440 38 V N -1.049 118.915 119.914 0.084 0.000 2.379 38 V HA -0.125 3.995 4.120 0.000 0.000 0.245 38 V C 2.198 178.396 176.094 0.174 0.000 1.044 38 V CA 1.140 63.523 62.300 0.140 0.000 1.036 38 V CB -0.595 31.280 31.823 0.085 0.000 0.664 38 V HN 0.116 nan 8.190 nan 0.000 0.453 39 R N -0.019 120.577 120.500 0.160 0.000 2.120 39 R HA -0.143 4.197 4.340 0.000 0.000 0.234 39 R C 2.452 178.839 176.300 0.145 0.000 1.123 39 R CA 1.750 57.944 56.100 0.157 0.000 0.975 39 R CB -0.370 30.051 30.300 0.201 0.000 0.866 39 R HN 0.560 nan 8.270 nan 0.000 0.446 40 Q N -0.480 119.420 119.800 0.166 0.000 2.297 40 Q HA -0.116 4.224 4.340 0.000 0.000 0.204 40 Q C 1.268 177.383 176.000 0.192 0.000 0.962 40 Q CA 1.325 57.217 55.803 0.148 0.000 0.879 40 Q CB 0.016 28.836 28.738 0.137 0.000 0.947 40 Q HN 0.499 nan 8.270 nan 0.000 0.462 41 Y N -1.255 119.069 120.300 0.040 0.000 2.205 41 Y HA -0.088 4.462 4.550 0.000 0.000 0.292 41 Y C 1.597 177.513 175.900 0.026 0.000 1.119 41 Y CA 0.313 58.429 58.100 0.027 0.000 1.117 41 Y CB 0.135 38.606 38.460 0.019 0.000 1.037 41 Y HN 0.018 nan 8.280 nan 0.000 0.510 42 L N 0.501 121.718 121.223 -0.010 0.000 1.997 42 L HA -0.300 4.040 4.340 0.000 0.000 0.216 42 L C 2.613 179.429 176.870 -0.090 0.000 1.074 42 L CA 2.831 57.609 54.840 -0.103 0.000 0.763 42 L CB -1.888 40.172 42.059 0.002 0.000 0.890 42 L HN 0.487 nan 8.230 nan 0.000 0.434 43 T N -3.163 111.381 114.554 -0.017 0.000 2.833 43 T HA -0.201 4.149 4.350 0.000 0.000 0.269 43 T C 1.945 176.629 174.700 -0.026 0.000 1.054 43 T CA 0.924 63.018 62.100 -0.011 0.000 1.135 43 T CB -0.154 68.725 68.868 0.018 0.000 0.869 43 T HN 0.111 nan 8.240 nan 0.000 0.466 44 K N 1.372 121.755 120.400 -0.028 0.000 2.025 44 K HA -0.086 4.234 4.320 0.000 0.000 0.207 44 K C 2.156 178.708 176.600 -0.081 0.000 1.049 44 K CA 1.604 57.879 56.287 -0.020 0.000 0.933 44 K CB -0.192 32.341 32.500 0.055 0.000 0.714 44 K HN 0.610 nan 8.250 nan 0.000 0.438 45 E N 0.196 120.277 120.200 -0.199 0.000 2.030 45 E HA -0.003 4.347 4.350 0.000 0.000 0.189 45 E C 1.577 178.104 176.600 -0.121 0.000 0.974 45 E CA 0.399 56.680 56.400 -0.200 0.000 0.807 45 E CB 0.023 29.507 29.700 -0.359 0.000 0.771 45 E HN 0.157 nan 8.360 nan 0.000 0.451 46 L N 1.588 122.740 121.223 -0.120 0.000 2.798 46 L HA 0.047 4.387 4.340 0.000 0.000 0.254 46 L C 1.730 178.575 176.870 -0.042 0.000 1.176 46 L CA -0.501 54.297 54.840 -0.069 0.000 0.991 46 L CB -0.438 41.587 42.059 -0.058 0.000 1.225 46 L HN 0.172 nan 8.230 nan 0.000 0.420 47 A N 0.651 123.447 122.820 -0.040 0.000 1.835 47 A HA -0.230 4.090 4.320 0.000 0.000 0.215 47 A C 2.364 179.938 177.584 -0.017 0.000 1.199 47 A CA 1.602 53.626 52.037 -0.022 0.000 0.615 47 A CB -0.299 18.692 19.000 -0.015 0.000 0.838 47 A HN 0.394 nan 8.150 nan 0.000 0.444 48 K N -0.266 120.123 120.400 -0.017 0.000 2.211 48 K HA -0.093 4.227 4.320 0.000 0.000 0.204 48 K C 1.859 178.452 176.600 -0.013 0.000 1.047 48 K CA 1.034 57.313 56.287 -0.013 0.000 0.935 48 K CB -0.302 32.191 32.500 -0.013 0.000 0.728 48 K HN 0.408 nan 8.250 nan 0.000 0.452 49 A N 0.524 123.335 122.820 -0.016 0.000 2.178 49 A HA -0.062 4.258 4.320 0.000 0.000 0.218 49 A C 0.450 178.030 177.584 -0.007 0.000 1.157 49 A CA 1.200 53.229 52.037 -0.013 0.000 0.689 49 A CB -0.296 18.694 19.000 -0.016 0.000 0.787 49 A HN 0.321 nan 8.150 nan 0.000 0.465 50 S N -1.607 114.088 115.700 -0.007 0.000 3.727 50 S HA -0.123 4.347 4.470 0.000 0.000 0.444 50 S C -0.209 174.392 174.600 0.002 0.000 0.867 50 S CA 0.497 58.694 58.200 -0.005 0.000 1.324 50 S CB -2.126 61.072 63.200 -0.004 0.000 0.890 50 S HN 1.308 nan 8.310 nan 0.000 0.599 51 V N 1.871 121.787 119.914 0.002 0.000 2.567 51 V HA 0.662 4.782 4.120 0.000 0.000 0.289 51 V C 0.883 176.988 176.094 0.017 0.000 1.049 51 V CA 0.266 62.576 62.300 0.017 0.000 0.969 51 V CB 2.000 33.832 31.823 0.016 0.000 0.995 51 V HN 0.721 nan 8.190 nan 0.000 0.471 52 S N 5.192 120.915 115.700 0.038 0.000 2.666 52 S HA 0.432 4.902 4.470 0.000 0.000 0.230 52 S C 0.126 174.735 174.600 0.015 0.000 1.146 52 S CA -0.341 57.867 58.200 0.012 0.000 1.162 52 S CB 0.116 63.319 63.200 0.004 0.000 1.085 52 S HN 0.988 nan 8.310 nan 0.000 0.514 53 R N 0.958 121.435 120.500 -0.039 0.000 2.738 53 R HA 0.399 4.739 4.340 0.000 0.000 0.268 53 R C -0.542 175.832 176.300 0.123 0.000 1.062 53 R CA 0.011 56.097 56.100 -0.025 0.000 1.158 53 R CB 0.078 30.292 30.300 -0.144 0.000 1.046 53 R HN 0.603 nan 8.270 nan 0.000 0.493 54 I N 3.577 124.230 120.570 0.138 0.000 2.521 54 I HA 0.224 4.394 4.170 0.000 0.000 0.277 54 I C -0.775 175.457 176.117 0.191 0.000 1.054 54 I CA -1.127 60.281 61.300 0.179 0.000 1.117 54 I CB 1.366 39.443 38.000 0.129 0.000 1.217 54 I HN 0.664 nan 8.210 nan 0.000 0.469 55 V N 5.339 125.393 119.914 0.233 0.000 2.785 55 V HA 0.630 4.750 4.120 0.000 0.000 0.300 55 V C -0.138 176.071 176.094 0.192 0.000 1.062 55 V CA -0.323 62.110 62.300 0.222 0.000 1.029 55 V CB 1.640 33.614 31.823 0.253 0.000 1.024 55 V HN 0.587 nan 8.190 nan 0.000 0.477 56 I N 2.243 122.949 120.570 0.228 0.000 2.656 56 I HA 0.572 4.742 4.170 0.000 0.000 0.292 56 I C -0.778 175.536 176.117 0.328 0.000 1.144 56 I CA -0.429 61.007 61.300 0.226 0.000 1.038 56 I CB 2.490 40.620 38.000 0.217 0.000 1.244 56 I HN 0.814 nan 8.210 nan 0.000 0.420 57 E N 5.469 125.805 120.200 0.227 0.000 2.292 57 E HA 0.493 4.843 4.350 0.000 0.000 0.272 57 E C -1.200 175.454 176.600 0.090 0.000 0.881 57 E CA -0.992 55.562 56.400 0.257 0.000 0.754 57 E CB 2.465 32.277 29.700 0.187 0.000 1.201 57 E HN 0.525 nan 8.360 nan 0.000 0.425 58 R N 1.502 122.020 120.500 0.029 0.000 2.564 58 R HA 0.347 4.687 4.340 0.000 0.000 0.282 58 R C -2.490 173.796 176.300 -0.023 0.000 1.573 58 R CA -1.510 54.524 56.100 -0.111 0.000 1.588 58 R CB 0.131 30.202 30.300 -0.381 0.000 1.154 58 R HN 0.248 nan 8.270 nan 0.000 0.606 59 P HA -0.054 nan 4.420 nan 0.000 0.300 59 P C -0.079 177.234 177.300 0.020 0.000 1.294 59 P CA -0.383 62.748 63.100 0.052 0.000 0.757 59 P CB 0.365 32.091 31.700 0.044 0.000 1.377 60 A N 0.249 123.086 122.820 0.028 0.000 2.524 60 A HA -0.047 4.273 4.320 0.000 0.000 0.271 60 A C 0.832 178.410 177.584 -0.010 0.000 1.097 60 A CA 0.202 52.247 52.037 0.014 0.000 0.791 60 A CB -1.085 17.926 19.000 0.019 0.000 1.028 60 A HN 0.464 nan 8.150 nan 0.000 0.518 61 K N 0.461 120.844 120.400 -0.029 0.000 3.003 61 K HA -0.183 4.137 4.320 0.000 0.000 0.257 61 K C 0.311 176.885 176.600 -0.043 0.000 0.958 61 K CA 1.390 57.651 56.287 -0.044 0.000 0.707 61 K CB -1.829 30.652 32.500 -0.032 0.000 1.279 61 K HN 0.855 nan 8.250 nan 0.000 0.479 62 S N -0.598 115.075 115.700 -0.046 0.000 2.851 62 S HA 0.878 5.348 4.470 0.000 0.000 0.313 62 S C -1.343 173.223 174.600 -0.057 0.000 1.163 62 S CA -0.677 57.500 58.200 -0.039 0.000 0.850 62 S CB 1.894 65.084 63.200 -0.017 0.000 1.245 62 S HN 0.345 nan 8.310 nan 0.000 0.558 63 I N 1.366 121.913 120.570 -0.039 0.000 2.750 63 I HA 0.341 4.511 4.170 0.000 0.000 0.283 63 I C 0.114 176.226 176.117 -0.009 0.000 1.464 63 I CA -0.342 60.934 61.300 -0.041 0.000 1.093 63 I CB 1.105 39.057 38.000 -0.080 0.000 1.417 63 I HN 0.752 nan 8.210 nan 0.000 0.424 64 R N 3.921 124.430 120.500 0.015 0.000 2.064 64 R HA 0.249 4.589 4.340 0.000 0.000 0.221 64 R C 0.062 176.379 176.300 0.029 0.000 1.136 64 R CA 1.039 57.153 56.100 0.024 0.000 0.980 64 R CB 0.138 30.459 30.300 0.035 0.000 0.876 64 R HN 0.547 nan 8.270 nan 0.000 0.437 65 V N 2.516 122.461 119.914 0.052 0.000 4.923 65 V HA -0.193 3.927 4.120 0.000 0.000 0.378 65 V C -0.616 175.503 176.094 0.041 0.000 0.678 65 V CA 0.818 63.155 62.300 0.061 0.000 1.503 65 V CB -1.782 30.069 31.823 0.047 0.000 1.812 65 V HN 0.373 nan 8.190 nan 0.000 0.469 66 T N 6.534 121.113 114.554 0.043 0.000 2.749 66 T HA 0.574 4.924 4.350 0.000 0.000 0.295 66 T C 0.262 174.943 174.700 -0.031 0.000 0.936 66 T CA -0.419 61.664 62.100 -0.029 0.000 1.060 66 T CB 1.106 69.928 68.868 -0.076 0.000 0.904 66 T HN 0.457 nan 8.240 nan 0.000 0.500 67 I N 4.975 125.512 120.570 -0.055 0.000 2.310 67 I HA 0.167 4.337 4.170 0.000 0.000 0.287 67 I C 0.905 177.004 176.117 -0.031 0.000 1.073 67 I CA -0.701 60.602 61.300 0.006 0.000 1.216 67 I CB -0.299 37.708 38.000 0.012 0.000 1.415 67 I HN 0.604 nan 8.210 nan 0.000 0.480 68 H N 3.969 123.053 119.070 0.023 0.000 2.815 68 H HA 0.286 4.842 4.556 0.000 0.000 0.350 68 H C 0.317 175.650 175.328 0.008 0.000 1.080 68 H CA 0.374 56.432 56.048 0.016 0.000 1.433 68 H CB 1.534 31.307 29.762 0.019 0.000 1.432 68 H HN 0.477 nan 8.280 nan 0.000 0.592 69 T N -0.207 114.413 114.554 0.111 0.000 2.886 69 T HA 0.390 4.740 4.350 0.000 0.000 0.330 69 T C 0.568 175.293 174.700 0.041 0.000 1.488 69 T CA 0.071 62.207 62.100 0.060 0.000 1.054 69 T CB 1.224 70.110 68.868 0.030 0.000 1.348 69 T HN 0.630 nan 8.240 nan 0.000 0.489 70 A N 2.855 125.691 122.820 0.027 0.000 1.872 70 A HA 0.229 4.549 4.320 0.000 0.000 0.214 70 A C 1.020 178.611 177.584 0.011 0.000 1.187 70 A CA 0.802 52.849 52.037 0.018 0.000 0.614 70 A CB -0.185 18.821 19.000 0.010 0.000 0.826 70 A HN 0.727 nan 8.150 nan 0.000 0.442 71 R N 0.465 120.969 120.500 0.007 0.000 2.346 71 R HA 0.250 4.590 4.340 0.000 0.000 0.309 71 R C -2.258 174.042 176.300 0.000 0.000 1.119 71 R CA -1.546 54.555 56.100 0.002 0.000 1.112 71 R CB 0.796 31.095 30.300 -0.001 0.000 1.132 71 R HN 0.352 nan 8.270 nan 0.000 0.538 72 P HA -0.038 nan 4.420 nan 0.000 0.241 72 P C 1.006 178.302 177.300 -0.005 0.000 1.191 72 P CA 0.624 63.722 63.100 -0.003 0.000 0.771 72 P CB 0.527 32.225 31.700 -0.003 0.000 0.929 73 G N 1.039 109.836 108.800 -0.004 0.000 2.402 73 G HA2 -0.201 3.759 3.960 0.000 0.000 0.216 73 G HA3 -0.201 3.759 3.960 0.000 0.000 0.216 73 G C 1.427 176.323 174.900 -0.007 0.000 1.162 73 G CA 0.125 45.222 45.100 -0.005 0.000 0.777 73 G HN 0.319 nan 8.290 nan 0.000 0.539 74 I N 0.587 121.152 120.570 -0.008 0.000 3.428 74 I HA 0.062 4.232 4.170 0.000 0.000 0.286 74 I C 1.949 178.057 176.117 -0.014 0.000 1.287 74 I CA 0.162 61.455 61.300 -0.010 0.000 1.396 74 I CB 0.333 38.327 38.000 -0.011 0.000 1.062 74 I HN 0.031 nan 8.210 nan 0.000 0.471 75 V N 0.743 120.648 119.914 -0.014 0.000 2.825 75 V HA -0.014 4.106 4.120 0.000 0.000 0.246 75 V C 1.759 177.845 176.094 -0.014 0.000 1.068 75 V CA 1.216 63.505 62.300 -0.017 0.000 1.088 75 V CB 0.280 32.093 31.823 -0.016 0.000 0.733 75 V HN 0.267 nan 8.190 nan 0.000 0.468 76 I N -1.248 119.316 120.570 -0.011 0.000 4.791 76 I HA 0.491 4.661 4.170 0.000 0.000 0.235 76 I C 2.144 178.257 176.117 -0.007 0.000 1.007 76 I CA 0.898 62.193 61.300 -0.009 0.000 1.764 76 I CB -0.799 37.196 38.000 -0.008 0.000 1.526 76 I HN 0.309 nan 8.210 nan 0.000 0.462 77 G N 1.689 110.485 108.800 -0.006 0.000 4.430 77 G HA2 -0.429 3.531 3.960 0.000 0.000 0.332 77 G HA3 -0.429 3.531 3.960 0.000 0.000 0.332 77 G C 0.925 175.822 174.900 -0.004 0.000 1.338 77 G CA 0.754 45.851 45.100 -0.005 0.000 1.024 77 G HN 0.402 nan 8.290 nan 0.000 0.750 78 K N 1.588 121.986 120.400 -0.004 0.000 3.245 78 K HA 0.220 4.540 4.320 0.000 0.000 0.285 78 K C 0.327 176.925 176.600 -0.003 0.000 1.156 78 K CA 0.635 56.920 56.287 -0.003 0.000 1.162 78 K CB -0.478 32.021 32.500 -0.003 0.000 1.365 78 K HN 0.334 nan 8.250 nan 0.000 0.316 79 K N -0.570 119.828 120.400 -0.003 0.000 3.071 79 K HA -0.221 4.099 4.320 0.000 0.000 0.265 79 K C 0.524 177.122 176.600 -0.003 0.000 1.060 79 K CA 0.977 57.262 56.287 -0.003 0.000 0.767 79 K CB -1.956 30.542 32.500 -0.002 0.000 1.241 79 K HN 0.826 nan 8.250 nan 0.000 0.486 80 G N -0.919 107.878 108.800 -0.004 0.000 2.213 80 G HA2 -0.349 3.611 3.960 0.000 0.000 0.236 80 G HA3 -0.349 3.611 3.960 0.000 0.000 0.236 80 G C 0.715 175.613 174.900 -0.003 0.000 0.991 80 G CA 0.321 45.419 45.100 -0.004 0.000 0.629 80 G HN 0.332 nan 8.290 nan 0.000 0.517 81 E N 0.653 120.851 120.200 -0.003 0.000 2.273 81 E HA -0.147 4.203 4.350 0.000 0.000 0.198 81 E C 1.475 178.073 176.600 -0.002 0.000 1.002 81 E CA 1.699 58.098 56.400 -0.002 0.000 0.828 81 E CB -0.080 29.619 29.700 -0.001 0.000 0.747 81 E HN 0.593 nan 8.360 nan 0.000 0.491 82 D N -1.016 119.381 120.400 -0.005 0.000 2.346 82 D HA -0.077 4.563 4.640 0.000 0.000 0.206 82 D C 1.759 178.052 176.300 -0.011 0.000 1.001 82 D CA 0.557 54.552 54.000 -0.009 0.000 0.871 82 D CB 0.385 41.178 40.800 -0.012 0.000 0.943 82 D HN 0.189 nan 8.370 nan 0.000 0.518 83 V N -0.915 118.994 119.914 -0.008 0.000 3.406 83 V HA 0.057 4.177 4.120 0.000 0.000 0.263 83 V C 1.773 177.866 176.094 -0.001 0.000 1.172 83 V CA 0.856 63.151 62.300 -0.008 0.000 1.140 83 V CB 0.191 32.010 31.823 -0.007 0.000 0.784 83 V HN -0.006 nan 8.190 nan 0.000 0.467 84 E N 1.506 121.707 120.200 0.002 0.000 2.076 84 E HA -0.165 4.185 4.350 0.000 0.000 0.190 84 E C 1.709 178.320 176.600 0.017 0.000 0.979 84 E CA 1.064 57.469 56.400 0.009 0.000 0.807 84 E CB -0.224 29.480 29.700 0.007 0.000 0.761 84 E HN 0.579 nan 8.360 nan 0.000 0.454 85 K N 0.659 121.066 120.400 0.013 0.000 2.585 85 K HA -0.046 4.274 4.320 0.000 0.000 0.194 85 K C 1.660 178.274 176.600 0.023 0.000 1.037 85 K CA 0.521 56.821 56.287 0.022 0.000 0.964 85 K CB 0.013 32.517 32.500 0.007 0.000 0.787 85 K HN 0.332 nan 8.250 nan 0.000 0.488 86 L N -1.448 119.782 121.223 0.013 0.000 2.966 86 L HA 0.223 4.563 4.340 0.000 0.000 0.262 86 L C 1.924 178.813 176.870 0.032 0.000 1.165 86 L CA -0.197 54.648 54.840 0.009 0.000 0.978 86 L CB 0.243 42.289 42.059 -0.022 0.000 1.337 86 L HN -0.037 nan 8.230 nan 0.000 0.563 87 R N 0.461 120.980 120.500 0.030 0.000 1.950 87 R HA 0.094 4.434 4.340 0.000 0.000 0.200 87 R C 2.045 178.364 176.300 0.032 0.000 1.476 87 R CA 0.138 56.253 56.100 0.025 0.000 1.145 87 R CB -0.050 30.258 30.300 0.014 0.000 0.942 87 R HN -0.089 nan 8.270 nan 0.000 0.484 88 K N 1.424 121.841 120.400 0.028 0.000 2.209 88 K HA -0.080 4.240 4.320 0.000 0.000 0.204 88 K C 1.813 178.434 176.600 0.033 0.000 1.048 88 K CA 1.241 57.541 56.287 0.023 0.000 0.940 88 K CB -0.013 32.497 32.500 0.016 0.000 0.729 88 K HN 0.062 nan 8.250 nan 0.000 0.451 89 V N 1.300 121.254 119.914 0.066 0.000 2.358 89 V HA -0.200 3.920 4.120 0.000 0.000 0.246 89 V C 2.463 178.610 176.094 0.089 0.000 1.047 89 V CA 1.796 64.155 62.300 0.098 0.000 1.035 89 V CB -0.587 31.364 31.823 0.214 0.000 0.658 89 V HN 0.319 nan 8.190 nan 0.000 0.452 90 V N -1.650 118.342 119.914 0.131 0.000 3.174 90 V HA 0.313 4.433 4.120 0.000 0.000 0.254 90 V C 2.277 178.391 176.094 0.034 0.000 1.120 90 V CA 1.167 63.533 62.300 0.110 0.000 1.114 90 V CB -0.417 31.506 31.823 0.167 0.000 0.756 90 V HN 0.326 nan 8.190 nan 0.000 0.467 91 A N 0.309 123.144 122.820 0.025 0.000 2.119 91 A HA -0.115 4.205 4.320 0.000 0.000 0.217 91 A C 1.842 179.417 177.584 -0.015 0.000 1.153 91 A CA 1.789 53.826 52.037 0.001 0.000 0.692 91 A CB -0.542 18.459 19.000 0.003 0.000 0.799 91 A HN 0.609 nan 8.150 nan 0.000 0.458 92 D N -0.923 119.468 120.400 -0.015 0.000 2.262 92 D HA -0.024 4.616 4.640 0.000 0.000 0.212 92 D C 1.583 177.853 176.300 -0.050 0.000 0.964 92 D CA 0.531 54.513 54.000 -0.031 0.000 0.875 92 D CB -0.076 40.707 40.800 -0.027 0.000 0.996 92 D HN 0.234 nan 8.370 nan 0.000 0.497 93 I N 0.656 121.189 120.570 -0.062 0.000 2.394 93 I HA 0.012 4.182 4.170 0.000 0.000 0.251 93 I C 1.922 177.993 176.117 -0.078 0.000 1.136 93 I CA 1.078 62.326 61.300 -0.086 0.000 1.425 93 I CB -0.498 37.426 38.000 -0.127 0.000 1.079 93 I HN 0.006 nan 8.210 nan 0.000 0.425 94 A N -0.224 122.556 122.820 -0.066 0.000 2.015 94 A HA 0.211 4.531 4.320 0.000 0.000 0.219 94 A C 2.243 179.776 177.584 -0.085 0.000 1.163 94 A CA 1.462 53.449 52.037 -0.083 0.000 0.646 94 A CB -1.069 17.885 19.000 -0.077 0.000 0.806 94 A HN 0.776 nan 8.150 nan 0.000 0.448 95 G N -1.881 106.879 108.800 -0.067 0.000 2.579 95 G HA2 -0.247 3.713 3.960 0.000 0.000 0.222 95 G HA3 -0.247 3.713 3.960 0.000 0.000 0.222 95 G C 0.698 175.566 174.900 -0.054 0.000 1.201 95 G CA 0.754 45.817 45.100 -0.061 0.000 0.710 95 G HN 1.768 nan 8.290 nan 0.000 0.516 96 V N -0.891 118.986 119.914 -0.062 0.000 3.109 96 V HA 0.821 4.941 4.120 0.000 0.000 0.317 96 V C -1.976 174.092 176.094 -0.044 0.000 1.074 96 V CA -2.171 60.096 62.300 -0.054 0.000 1.033 96 V CB 0.977 32.760 31.823 -0.066 0.000 1.111 96 V HN 0.191 nan 8.190 nan 0.000 0.458 97 P HA 0.291 nan 4.420 nan 0.000 0.264 97 P C -0.679 176.605 177.300 -0.027 0.000 1.179 97 P CA 0.644 63.729 63.100 -0.026 0.000 0.763 97 P CB 0.289 31.977 31.700 -0.021 0.000 0.806 98 A N 3.000 125.809 122.820 -0.019 0.000 2.332 98 A HA 0.324 4.644 4.320 0.000 0.000 0.300 98 A C -0.028 177.552 177.584 -0.007 0.000 1.153 98 A CA -0.428 51.600 52.037 -0.015 0.000 0.764 98 A CB 0.712 19.706 19.000 -0.010 0.000 1.174 98 A HN 0.499 nan 8.150 nan 0.000 0.467 99 Q N 2.520 122.317 119.800 -0.005 0.000 3.122 99 Q HA 0.245 4.585 4.340 0.000 0.000 0.360 99 Q C 0.020 176.021 176.000 0.002 0.000 1.300 99 Q CA -0.522 55.281 55.803 -0.001 0.000 0.982 99 Q CB -0.418 28.320 28.738 0.001 0.000 1.534 99 Q HN 0.798 nan 8.270 nan 0.000 0.474 100 I N 1.534 122.106 120.570 0.002 0.000 3.089 100 I HA -0.212 3.958 4.170 0.000 0.000 0.321 100 I C -0.891 175.225 176.117 -0.003 0.000 1.222 100 I CA 1.163 62.465 61.300 0.002 0.000 1.452 100 I CB 0.112 38.114 38.000 0.003 0.000 1.321 100 I HN 0.436 nan 8.210 nan 0.000 0.539 101 N N 7.138 125.834 118.700 -0.006 0.000 2.525 101 N HA 0.694 5.434 4.740 0.000 0.000 0.270 101 N C -1.086 174.404 175.510 -0.034 0.000 1.321 101 N CA -0.352 52.688 53.050 -0.018 0.000 0.797 101 N CB 2.068 40.546 38.487 -0.016 0.000 1.529 101 N HN 0.664 nan 8.380 nan 0.000 0.491 102 I N -2.723 117.817 120.570 -0.051 0.000 3.006 102 I HA 0.938 5.108 4.170 0.000 0.000 0.306 102 I C -1.432 174.618 176.117 -0.111 0.000 1.250 102 I CA -0.916 60.338 61.300 -0.076 0.000 0.996 102 I CB 2.271 40.243 38.000 -0.047 0.000 1.261 102 I HN 0.499 nan 8.210 nan 0.000 0.442 103 A N 2.908 125.626 122.820 -0.169 0.000 2.498 103 A HA 0.695 5.015 4.320 0.000 0.000 0.298 103 A C -1.212 176.320 177.584 -0.086 0.000 1.075 103 A CA -0.581 51.349 52.037 -0.178 0.000 0.714 103 A CB 1.884 20.654 19.000 -0.384 0.000 1.299 103 A HN 0.882 nan 8.150 nan 0.000 0.407 104 E N 0.446 120.633 120.200 -0.022 0.000 2.248 104 E HA 0.592 4.942 4.350 0.000 0.000 0.272 104 E C -1.441 175.194 176.600 0.058 0.000 1.008 104 E CA -0.501 55.909 56.400 0.016 0.000 0.856 104 E CB 1.518 31.224 29.700 0.009 0.000 1.120 104 E HN 0.362 nan 8.360 nan 0.000 0.397 105 V N 5.864 125.811 119.914 0.054 0.000 2.326 105 V HA 0.291 4.411 4.120 0.000 0.000 0.281 105 V C 0.018 176.131 176.094 0.033 0.000 1.015 105 V CA -0.826 61.509 62.300 0.058 0.000 0.823 105 V CB 0.822 32.681 31.823 0.061 0.000 1.009 105 V HN 0.635 nan 8.190 nan 0.000 0.436 106 R N 3.849 124.366 120.500 0.029 0.000 2.546 106 R HA 0.378 4.718 4.340 0.000 0.000 0.266 106 R C 0.061 176.369 176.300 0.013 0.000 1.086 106 R CA -0.859 55.252 56.100 0.018 0.000 1.160 106 R CB -0.136 30.174 30.300 0.017 0.000 1.138 106 R HN 0.592 nan 8.270 nan 0.000 0.567 107 K N 0.563 120.969 120.400 0.009 0.000 3.903 107 K HA -0.151 4.169 4.320 0.000 0.000 0.275 107 K C -1.545 175.058 176.600 0.006 0.000 0.825 107 K CA 0.462 56.753 56.287 0.006 0.000 0.684 107 K CB -0.825 31.678 32.500 0.005 0.000 1.707 107 K HN 0.576 nan 8.250 nan 0.000 0.435 108 P HA -0.215 nan 4.420 nan 0.000 0.216 108 P C 0.683 177.983 177.300 -0.000 0.000 1.150 108 P CA 1.327 64.429 63.100 0.003 0.000 0.843 108 P CB 0.236 31.937 31.700 0.002 0.000 0.787 109 E N -0.680 119.521 120.200 0.001 0.000 2.352 109 E HA 0.048 4.398 4.350 0.000 0.000 0.197 109 E C 1.129 177.733 176.600 0.007 0.000 1.224 109 E CA 0.076 56.477 56.400 0.002 0.000 1.118 109 E CB -1.309 28.392 29.700 0.001 0.000 1.198 109 E HN 0.238 nan 8.360 nan 0.000 0.454 110 L N -1.375 119.851 121.223 0.005 0.000 3.699 110 L HA 0.260 4.601 4.340 0.000 0.000 0.344 110 L C -0.302 176.569 176.870 0.003 0.000 1.196 110 L CA -0.136 54.710 54.840 0.009 0.000 1.202 110 L CB 0.625 42.688 42.059 0.007 0.000 1.592 110 L HN -0.068 nan 8.230 nan 0.000 0.631 111 D N 0.777 121.173 120.400 -0.007 0.000 2.249 111 D HA 0.302 4.942 4.640 0.000 0.000 0.246 111 D C 1.056 177.337 176.300 -0.032 0.000 1.114 111 D CA 0.700 54.688 54.000 -0.020 0.000 0.854 111 D CB 2.274 43.059 40.800 -0.024 0.000 1.132 111 D HN 0.282 nan 8.370 nan 0.000 0.461 112 A N 5.561 128.355 122.820 -0.044 0.000 1.842 112 A HA -0.238 4.082 4.320 0.000 0.000 0.217 112 A C 2.008 179.527 177.584 -0.108 0.000 1.206 112 A CA 2.108 54.098 52.037 -0.078 0.000 0.630 112 A CB -0.636 18.301 19.000 -0.106 0.000 0.839 112 A HN 0.761 nan 8.150 nan 0.000 0.447 113 K N -0.629 119.703 120.400 -0.114 0.000 2.144 113 K HA -0.199 4.121 4.320 0.000 0.000 0.209 113 K C 1.907 178.457 176.600 -0.085 0.000 1.047 113 K CA 1.830 58.048 56.287 -0.114 0.000 0.927 113 K CB -0.347 32.099 32.500 -0.089 0.000 0.716 113 K HN 0.519 nan 8.250 nan 0.000 0.454 114 L N -0.400 120.788 121.223 -0.060 0.000 1.993 114 L HA -0.133 4.207 4.340 0.000 0.000 0.206 114 L C 2.358 179.204 176.870 -0.041 0.000 1.074 114 L CA 0.863 55.678 54.840 -0.041 0.000 0.746 114 L CB -0.555 41.489 42.059 -0.025 0.000 0.896 114 L HN 0.079 nan 8.230 nan 0.000 0.435 115 V N 0.164 120.056 119.914 -0.036 0.000 2.546 115 V HA -0.328 3.792 4.120 0.000 0.000 0.254 115 V C 2.515 178.587 176.094 -0.038 0.000 1.076 115 V CA 1.843 64.126 62.300 -0.028 0.000 1.087 115 V CB -0.241 31.573 31.823 -0.014 0.000 0.674 115 V HN 0.471 nan 8.190 nan 0.000 0.470 116 A N -0.266 122.515 122.820 -0.064 0.000 1.832 116 A HA -0.220 4.100 4.320 0.000 0.000 0.214 116 A C 1.917 179.461 177.584 -0.065 0.000 1.200 116 A CA 1.897 53.884 52.037 -0.082 0.000 0.610 116 A CB -0.937 17.976 19.000 -0.144 0.000 0.842 116 A HN 0.562 nan 8.150 nan 0.000 0.444 117 D N -0.397 119.964 120.400 -0.066 0.000 2.311 117 D HA -0.093 4.547 4.640 0.000 0.000 0.212 117 D C 2.048 178.327 176.300 -0.034 0.000 0.972 117 D CA 1.225 55.194 54.000 -0.051 0.000 0.887 117 D CB -0.194 40.578 40.800 -0.045 0.000 0.915 117 D HN 0.424 nan 8.370 nan 0.000 0.497 118 S N -0.421 115.260 115.700 -0.030 0.000 2.345 118 S HA -0.071 4.399 4.470 0.000 0.000 0.219 118 S C 1.973 176.564 174.600 -0.015 0.000 1.031 118 S CA 0.553 58.741 58.200 -0.020 0.000 0.984 118 S CB -0.121 63.068 63.200 -0.018 0.000 0.874 118 S HN 0.189 nan 8.310 nan 0.000 0.451 119 I N 1.255 121.816 120.570 -0.015 0.000 2.163 119 I HA -0.118 4.052 4.170 0.000 0.000 0.240 119 I C 2.277 178.392 176.117 -0.003 0.000 1.081 119 I CA 1.416 62.715 61.300 -0.002 0.000 1.353 119 I CB -1.046 36.958 38.000 0.006 0.000 1.054 119 I HN 0.235 nan 8.210 nan 0.000 0.407 120 T N 0.049 114.590 114.554 -0.022 0.000 3.179 120 T HA -0.087 4.263 4.350 0.000 0.000 0.269 120 T C 1.511 176.197 174.700 -0.023 0.000 1.187 120 T CA 1.059 63.138 62.100 -0.035 0.000 1.054 120 T CB -0.238 68.592 68.868 -0.064 0.000 0.874 120 T HN 0.252 nan 8.240 nan 0.000 0.568 121 S N 0.088 115.782 115.700 -0.011 0.000 2.666 121 S HA 0.075 4.545 4.470 0.000 0.000 0.239 121 S C 1.779 176.382 174.600 0.004 0.000 1.031 121 S CA -0.553 57.645 58.200 -0.003 0.000 1.015 121 S CB 0.441 63.637 63.200 -0.007 0.000 0.981 121 S HN 0.684 nan 8.310 nan 0.000 0.547 122 Q N 0.294 120.098 119.800 0.008 0.000 2.353 122 Q HA 0.345 4.685 4.340 0.000 0.000 0.240 122 Q C 1.456 177.474 176.000 0.029 0.000 0.868 122 Q CA 0.085 55.897 55.803 0.014 0.000 0.944 122 Q CB -0.264 28.478 28.738 0.007 0.000 1.104 122 Q HN 0.335 nan 8.270 nan 0.000 0.531 123 L N 1.155 122.400 121.223 0.037 0.000 2.376 123 L HA -0.054 4.286 4.340 0.000 0.000 0.219 123 L C 0.888 177.788 176.870 0.051 0.000 1.133 123 L CA 0.789 55.665 54.840 0.060 0.000 0.816 123 L CB 0.153 42.253 42.059 0.068 0.000 0.933 123 L HN 0.155 nan 8.230 nan 0.000 0.449 124 E N -0.174 120.046 120.200 0.034 0.000 2.445 124 E HA 0.010 4.360 4.350 0.000 0.000 0.189 124 E C 0.704 177.321 176.600 0.027 0.000 1.069 124 E CA 0.180 56.600 56.400 0.033 0.000 0.871 124 E CB 0.193 29.913 29.700 0.035 0.000 0.991 124 E HN 0.155 nan 8.360 nan 0.000 0.481 125 R N 0.494 121.012 120.500 0.030 0.000 2.629 125 R HA 0.241 4.581 4.340 0.000 0.000 0.408 125 R C -0.295 176.023 176.300 0.030 0.000 1.057 125 R CA -0.399 55.715 56.100 0.023 0.000 1.119 125 R CB 0.237 30.547 30.300 0.016 0.000 1.403 125 R HN -0.033 nan 8.270 nan 0.000 0.576 126 R N 0.621 121.149 120.500 0.046 0.000 3.322 126 R HA -0.097 4.243 4.340 0.000 0.000 0.253 126 R C 0.817 177.147 176.300 0.050 0.000 0.987 126 R CA 1.010 57.146 56.100 0.061 0.000 0.666 126 R CB -2.735 27.597 30.300 0.053 0.000 1.072 126 R HN 0.299 nan 8.270 nan 0.000 0.447 127 V N -3.096 116.846 119.914 0.047 0.000 3.542 127 V HA 0.345 4.465 4.120 0.000 0.000 0.296 127 V C 0.940 177.035 176.094 0.001 0.000 1.364 127 V CA 0.223 62.535 62.300 0.019 0.000 1.118 127 V CB -0.090 31.739 31.823 0.010 0.000 0.972 127 V HN 0.428 nan 8.190 nan 0.000 0.430 128 M N 0.668 120.286 119.600 0.030 0.000 4.044 128 M HA -0.200 4.280 4.480 0.000 0.000 0.157 128 M C 0.571 176.829 176.300 -0.069 0.000 1.532 128 M CA 0.528 55.801 55.300 -0.045 0.000 1.096 128 M CB -0.686 31.825 32.600 -0.148 0.000 1.346 128 M HN 0.666 nan 8.290 nan 0.000 0.194 129 F N 2.647 122.604 119.950 0.011 0.000 2.154 129 F HA -0.177 4.350 4.527 0.000 0.000 0.301 129 F C 1.706 177.492 175.800 -0.024 0.000 1.087 129 F CA 1.667 59.670 58.000 0.004 0.000 1.274 129 F CB -0.651 38.368 39.000 0.032 0.000 1.009 129 F HN 0.599 nan 8.300 nan 0.000 0.485 130 R N 1.191 120.992 120.500 -1.164 0.000 2.235 130 R HA -0.186 4.154 4.340 0.000 0.000 0.222 130 R C 2.240 178.293 176.300 -0.412 0.000 1.095 130 R CA 2.344 57.956 56.100 -0.814 0.000 0.863 130 R CB -0.892 28.960 30.300 -0.746 0.000 0.824 130 R HN 0.293 nan 8.270 nan 0.000 0.432 131 R N 0.534 120.847 120.500 -0.313 0.000 2.341 131 R HA -0.030 4.310 4.340 0.000 0.000 0.213 131 R C 2.126 178.320 176.300 -0.177 0.000 1.082 131 R CA 0.736 56.705 56.100 -0.218 0.000 1.017 131 R CB -0.233 29.975 30.300 -0.153 0.000 0.860 131 R HN 0.355 nan 8.270 nan 0.000 0.473 132 A N 2.031 124.757 122.820 -0.157 0.000 1.854 132 A HA -0.135 4.185 4.320 0.000 0.000 0.214 132 A C 2.236 179.763 177.584 -0.094 0.000 1.192 132 A CA 1.223 53.209 52.037 -0.086 0.000 0.611 132 A CB -0.357 18.631 19.000 -0.021 0.000 0.832 132 A HN 0.342 nan 8.150 nan 0.000 0.442 133 M N -0.865 118.663 119.600 -0.119 0.000 2.236 133 M HA -0.027 4.453 4.480 0.000 0.000 0.266 133 M C 2.009 178.149 176.300 -0.266 0.000 1.070 133 M CA 2.237 57.457 55.300 -0.132 0.000 1.137 133 M CB -0.582 31.975 32.600 -0.071 0.000 1.378 133 M HN 0.279 nan 8.290 nan 0.000 0.426 134 K N 1.637 121.768 120.400 -0.449 0.000 2.059 134 K HA -0.253 4.067 4.320 0.000 0.000 0.212 134 K C 2.084 178.555 176.600 -0.214 0.000 1.050 134 K CA 2.313 58.331 56.287 -0.449 0.000 0.927 134 K CB -0.577 31.680 32.500 -0.404 0.000 0.714 134 K HN 0.519 nan 8.250 nan 0.000 0.447 135 R N 0.191 120.596 120.500 -0.159 0.000 2.088 135 R HA -0.139 4.201 4.340 0.000 0.000 0.232 135 R C 2.418 178.679 176.300 -0.065 0.000 1.136 135 R CA 1.957 58.001 56.100 -0.093 0.000 0.926 135 R CB -0.662 29.593 30.300 -0.075 0.000 0.837 135 R HN 0.366 nan 8.270 nan 0.000 0.429 136 A N 0.062 122.848 122.820 -0.058 0.000 2.093 136 A HA -0.166 4.154 4.320 0.000 0.000 0.222 136 A C 2.217 179.795 177.584 -0.009 0.000 1.162 136 A CA 1.862 53.884 52.037 -0.025 0.000 0.655 136 A CB -0.541 18.451 19.000 -0.014 0.000 0.805 136 A HN 0.289 nan 8.150 nan 0.000 0.461 137 V N -0.921 118.978 119.914 -0.025 0.000 2.255 137 V HA -0.262 3.858 4.120 0.000 0.000 0.243 137 V C 2.645 178.745 176.094 0.010 0.000 1.038 137 V CA 2.245 64.549 62.300 0.005 0.000 1.008 137 V CB -0.854 30.966 31.823 -0.004 0.000 0.645 137 V HN 0.585 nan 8.190 nan 0.000 0.449 138 Q N 1.430 121.225 119.800 -0.009 0.000 2.002 138 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 138 Q C 1.349 177.351 176.000 0.004 0.000 0.988 138 Q CA 1.666 57.468 55.803 -0.002 0.000 0.843 138 Q CB -0.621 28.109 28.738 -0.014 0.000 0.908 138 Q HN 0.878 nan 8.270 nan 0.000 0.420 139 N N -0.206 118.492 118.700 -0.003 0.000 3.059 139 N HA 0.168 4.908 4.740 0.000 0.000 0.321 139 N C -0.035 175.481 175.510 0.010 0.000 1.224 139 N CA 0.409 53.460 53.050 0.001 0.000 1.197 139 N CB 0.438 38.922 38.487 -0.005 0.000 1.453 139 N HN 0.217 nan 8.380 nan 0.000 0.544 140 A N 0.515 123.347 122.820 0.020 0.000 2.018 140 A HA 0.053 4.373 4.320 0.000 0.000 0.165 140 A C 1.649 179.258 177.584 0.042 0.000 1.969 140 A CA -0.187 51.870 52.037 0.033 0.000 1.528 140 A CB 0.122 19.149 19.000 0.045 0.000 1.630 140 A HN 0.218 nan 8.150 nan 0.000 0.325 141 M N 0.220 119.845 119.600 0.040 0.000 2.506 141 M HA 0.189 4.669 4.480 0.000 0.000 0.260 141 M C 1.841 178.159 176.300 0.031 0.000 1.104 141 M CA 1.039 56.366 55.300 0.044 0.000 1.112 141 M CB -0.899 31.726 32.600 0.043 0.000 1.401 141 M HN 0.583 nan 8.290 nan 0.000 0.473 142 R N 0.734 121.247 120.500 0.022 0.000 2.051 142 R HA -0.004 4.336 4.340 0.000 0.000 0.225 142 R C 0.699 177.008 176.300 0.015 0.000 1.155 142 R CA 0.834 56.943 56.100 0.016 0.000 0.945 142 R CB -0.073 30.233 30.300 0.010 0.000 0.840 142 R HN 0.134 nan 8.270 nan 0.000 0.432 143 L N 1.873 123.105 121.223 0.014 0.000 2.974 143 L HA 0.202 4.542 4.340 0.000 0.000 0.250 143 L C 0.784 177.662 176.870 0.013 0.000 1.376 143 L CA 1.220 56.067 54.840 0.011 0.000 1.170 143 L CB -0.130 41.934 42.059 0.009 0.000 1.577 143 L HN 0.666 nan 8.230 nan 0.000 0.429 144 G N -0.540 108.269 108.800 0.015 0.000 2.488 144 G HA2 0.225 4.185 3.960 0.000 0.000 0.237 144 G HA3 0.225 4.185 3.960 0.000 0.000 0.237 144 G C 0.120 175.035 174.900 0.024 0.000 1.209 144 G CA -0.523 44.585 45.100 0.014 0.000 0.929 144 G HN 1.333 nan 8.290 nan 0.000 0.578 145 A N -1.703 121.124 122.820 0.012 0.000 2.592 145 A HA 0.183 4.503 4.320 0.000 0.000 0.681 145 A C 0.566 178.198 177.584 0.081 0.000 0.230 145 A CA 2.102 54.157 52.037 0.029 0.000 0.108 145 A CB -0.951 18.085 19.000 0.061 0.000 3.942 145 A HN 1.807 nan 8.150 nan 0.000 0.546 146 K N 0.072 120.571 120.400 0.166 0.000 2.533 146 K HA 0.415 4.736 4.320 0.000 0.000 0.202 146 K C 0.348 177.219 176.600 0.450 0.000 1.096 146 K CA 0.650 57.116 56.287 0.298 0.000 1.056 146 K CB 1.354 34.056 32.500 0.338 0.000 0.890 146 K HN 1.791 nan 8.250 nan 0.000 0.552 147 G N 1.650 110.702 108.800 0.421 0.000 2.455 147 G HA2 0.420 4.380 3.960 0.000 0.000 0.298 147 G HA3 0.420 4.380 3.960 0.000 0.000 0.298 147 G C -2.071 172.987 174.900 0.264 0.000 1.349 147 G CA -0.496 44.778 45.100 0.290 0.000 1.220 147 G HN 0.047 nan 8.290 nan 0.000 0.598 148 I N 1.245 121.931 120.570 0.193 0.000 2.582 148 I HA 0.898 5.068 4.170 0.000 0.000 0.292 148 I C -1.117 175.126 176.117 0.211 0.000 1.066 148 I CA -1.226 60.196 61.300 0.204 0.000 1.053 148 I CB 2.038 40.129 38.000 0.152 0.000 1.241 148 I HN 0.393 nan 8.210 nan 0.000 0.421 149 K N 7.540 128.119 120.400 0.300 0.000 2.587 149 K HA 0.545 4.865 4.320 0.000 0.000 0.256 149 K C -2.083 174.835 176.600 0.530 0.000 0.974 149 K CA -0.444 56.042 56.287 0.333 0.000 0.855 149 K CB 1.704 34.333 32.500 0.216 0.000 1.292 149 K HN 0.596 nan 8.250 nan 0.000 0.444 150 V N -0.249 119.930 119.914 0.442 0.000 3.113 150 V HA 0.732 4.852 4.120 0.000 0.000 0.316 150 V C -0.720 175.678 176.094 0.507 0.000 1.125 150 V CA -0.701 61.872 62.300 0.454 0.000 1.026 150 V CB 1.907 33.882 31.823 0.252 0.000 1.080 150 V HN 0.868 nan 8.190 nan 0.000 0.444 151 E N 1.456 121.932 120.200 0.459 0.000 2.542 151 E HA 0.448 4.798 4.350 0.000 0.000 0.298 151 E C -0.949 175.816 176.600 0.276 0.000 0.980 151 E CA -0.644 56.017 56.400 0.436 0.000 0.792 151 E CB 1.977 31.995 29.700 0.531 0.000 1.463 151 E HN 1.092 nan 8.360 nan 0.000 0.389 152 V N 1.843 121.900 119.914 0.237 0.000 2.811 152 V HA 0.664 4.784 4.120 0.000 0.000 0.302 152 V C -0.068 176.072 176.094 0.075 0.000 1.063 152 V CA 0.098 62.475 62.300 0.129 0.000 1.088 152 V CB 1.118 33.013 31.823 0.120 0.000 0.982 152 V HN 0.616 nan 8.190 nan 0.000 0.485 153 S N 1.961 117.670 115.700 0.015 0.000 2.603 153 S HA 0.922 5.392 4.470 0.000 0.000 0.274 153 S C -0.197 174.381 174.600 -0.037 0.000 1.168 153 S CA 0.109 58.307 58.200 -0.004 0.000 0.963 153 S CB 1.192 64.415 63.200 0.038 0.000 1.078 153 S HN 2.571 nan 8.310 nan 0.000 0.477 154 G N 2.290 111.054 108.800 -0.060 0.000 2.291 154 G HA2 0.138 4.098 3.960 0.000 0.000 0.249 154 G HA3 0.138 4.098 3.960 0.000 0.000 0.249 154 G C -1.515 173.339 174.900 -0.077 0.000 1.340 154 G CA -1.149 43.921 45.100 -0.050 0.000 1.017 154 G HN 0.660 nan 8.290 nan 0.000 0.470 155 R N 1.497 121.971 120.500 -0.043 0.000 3.206 155 R HA 0.199 4.539 4.340 0.000 0.000 0.209 155 R C 0.557 176.805 176.300 -0.087 0.000 1.632 155 R CA -0.099 55.974 56.100 -0.046 0.000 1.234 155 R CB -1.256 29.062 30.300 0.030 0.000 1.270 155 R HN 0.410 nan 8.270 nan 0.000 0.665 156 L N 0.731 121.834 121.223 -0.200 0.000 2.455 156 L HA 0.062 4.402 4.340 0.000 0.000 0.272 156 L C 1.472 178.300 176.870 -0.069 0.000 1.174 156 L CA 0.288 54.903 54.840 -0.375 0.000 0.869 156 L CB 0.256 41.860 42.059 -0.758 0.000 1.130 156 L HN 0.703 nan 8.230 nan 0.000 0.474 157 G N 2.678 111.563 108.800 0.141 0.000 2.402 157 G HA2 -0.241 3.719 3.960 0.000 0.000 0.300 157 G HA3 -0.241 3.719 3.960 0.000 0.000 0.300 157 G C 0.933 175.868 174.900 0.057 0.000 0.987 157 G CA 0.653 45.878 45.100 0.209 0.000 0.881 157 G HN 1.445 nan 8.290 nan 0.000 0.512 158 G N -1.483 107.311 108.800 -0.011 0.000 2.386 158 G HA2 0.202 4.162 3.960 0.000 0.000 0.295 158 G HA3 0.202 4.162 3.960 0.000 0.000 0.295 158 G C 0.483 175.201 174.900 -0.303 0.000 0.979 158 G CA 0.956 45.876 45.100 -0.301 0.000 1.193 158 G HN 2.212 nan 8.290 nan 0.000 0.508 159 A N -0.027 122.694 122.820 -0.165 0.000 2.276 159 A HA 0.726 5.046 4.320 0.000 0.000 0.300 159 A C 1.147 178.655 177.584 -0.127 0.000 1.235 159 A CA 0.631 52.596 52.037 -0.118 0.000 0.867 159 A CB 0.600 19.567 19.000 -0.055 0.000 1.137 159 A HN 0.573 nan 8.150 nan 0.000 0.527 160 E N 1.654 121.781 120.200 -0.122 0.000 2.233 160 E HA -0.183 4.167 4.350 0.000 0.000 0.199 160 E C 0.755 177.319 176.600 -0.059 0.000 1.004 160 E CA 1.459 57.802 56.400 -0.095 0.000 0.819 160 E CB -0.173 29.486 29.700 -0.067 0.000 0.738 160 E HN 0.679 nan 8.360 nan 0.000 0.478 161 I N -1.780 118.760 120.570 -0.050 0.000 2.355 161 I HA 0.586 4.756 4.170 0.000 0.000 0.288 161 I C 0.158 176.255 176.117 -0.034 0.000 0.999 161 I CA -1.148 60.133 61.300 -0.032 0.000 1.163 161 I CB 0.382 38.370 38.000 -0.021 0.000 1.316 161 I HN -0.097 nan 8.210 nan 0.000 0.454 162 A N 7.549 130.351 122.820 -0.030 0.000 2.433 162 A HA 0.612 4.932 4.320 0.000 0.000 0.250 162 A C 0.626 178.193 177.584 -0.028 0.000 1.113 162 A CA 0.370 52.387 52.037 -0.034 0.000 0.794 162 A CB 0.434 19.420 19.000 -0.024 0.000 1.067 162 A HN 1.065 nan 8.150 nan 0.000 0.510 163 R N -1.941 118.539 120.500 -0.035 0.000 3.519 163 R HA 0.698 5.039 4.340 0.000 0.000 0.259 163 R C -1.159 175.133 176.300 -0.013 0.000 0.988 163 R CA -0.065 56.026 56.100 -0.015 0.000 0.836 163 R CB 0.716 31.017 30.300 0.002 0.000 1.632 163 R HN 1.204 nan 8.270 nan 0.000 0.406 164 T N -0.234 114.336 114.554 0.025 0.000 4.054 164 T HA 0.297 4.647 4.350 0.000 0.000 0.353 164 T C -1.716 173.090 174.700 0.176 0.000 0.979 164 T CA -0.649 61.488 62.100 0.063 0.000 1.047 164 T CB 1.220 70.120 68.868 0.053 0.000 1.121 164 T HN 0.587 nan 8.240 nan 0.000 0.469 165 E N 3.058 123.409 120.200 0.250 0.000 2.221 165 E HA 0.587 4.937 4.350 0.000 0.000 0.268 165 E C 0.066 177.004 176.600 0.564 0.000 0.933 165 E CA -0.952 55.721 56.400 0.455 0.000 0.809 165 E CB 1.657 31.584 29.700 0.378 0.000 1.190 165 E HN 0.826 nan 8.360 nan 0.000 0.406 166 W N 1.134 122.520 121.300 0.142 0.000 3.942 166 W HA 0.395 5.055 4.660 0.000 0.000 0.234 166 W C -0.730 175.995 176.519 0.343 0.000 2.184 166 W CA -0.336 57.126 57.345 0.194 0.000 2.184 166 W CB 0.306 29.822 29.460 0.094 0.000 1.620 166 W HN 0.493 nan 8.180 nan 0.000 0.510 167 Y N 1.605 121.460 120.300 -0.743 0.000 2.807 167 Y HA -0.072 4.478 4.550 0.000 0.000 0.023 167 Y C -0.315 175.486 175.900 -0.166 0.000 2.159 167 Y CA -0.335 57.483 58.100 -0.471 0.000 1.222 167 Y CB -0.823 37.528 38.460 -0.183 0.000 1.912 167 Y HN 0.507 nan 8.280 nan 0.000 0.278 168 R N 2.731 123.196 120.500 -0.058 0.000 2.574 168 R HA 0.741 5.081 4.340 0.000 0.000 0.288 168 R C -1.423 174.909 176.300 0.052 0.000 1.004 168 R CA -0.805 55.342 56.100 0.080 0.000 0.895 168 R CB 1.990 32.370 30.300 0.134 0.000 1.191 168 R HN 0.445 nan 8.270 nan 0.000 0.444 169 E N 2.848 123.094 120.200 0.078 0.000 2.288 169 E HA 0.602 4.952 4.350 0.000 0.000 0.268 169 E C -0.153 176.483 176.600 0.060 0.000 0.885 169 E CA 0.401 56.837 56.400 0.060 0.000 0.767 169 E CB 1.824 31.565 29.700 0.069 0.000 1.220 169 E HN 0.864 nan 8.360 nan 0.000 0.427 170 G N 3.016 111.841 108.800 0.041 0.000 2.641 170 G HA2 -0.280 3.680 3.960 0.000 0.000 0.254 170 G HA3 -0.280 3.680 3.960 0.000 0.000 0.254 170 G C -0.769 174.128 174.900 -0.006 0.000 1.315 170 G CA 0.191 45.312 45.100 0.035 0.000 0.907 170 G HN 0.828 nan 8.290 nan 0.000 0.572 171 R N -1.391 119.078 120.500 -0.052 0.000 2.312 171 R HA 0.650 4.990 4.340 0.000 0.000 0.311 171 R C -0.736 175.365 176.300 -0.332 0.000 1.004 171 R CA -0.772 55.216 56.100 -0.186 0.000 0.902 171 R CB 1.751 31.904 30.300 -0.245 0.000 1.073 171 R HN 0.720 nan 8.270 nan 0.000 0.457 172 V N 3.210 122.960 119.914 -0.274 0.000 2.462 172 V HA 0.228 4.348 4.120 0.000 0.000 0.257 172 V C -2.169 173.799 176.094 -0.209 0.000 0.944 172 V CA -1.402 60.759 62.300 -0.232 0.000 0.903 172 V CB 0.986 32.786 31.823 -0.037 0.000 1.128 172 V HN 0.870 nan 8.190 nan 0.000 0.486 173 P HA 0.144 nan 4.420 nan 0.000 0.268 173 P C 0.987 178.264 177.300 -0.038 0.000 1.282 173 P CA -0.090 62.925 63.100 -0.141 0.000 0.880 173 P CB 1.481 33.084 31.700 -0.160 0.000 0.971 174 L N 2.778 123.985 121.223 -0.027 0.000 2.083 174 L HA -0.166 4.174 4.340 0.000 0.000 0.209 174 L C 1.724 178.558 176.870 -0.061 0.000 1.083 174 L CA 2.101 56.922 54.840 -0.032 0.000 0.752 174 L CB -1.184 40.831 42.059 -0.073 0.000 0.899 174 L HN 0.485 nan 8.230 nan 0.000 0.433 175 H N -1.714 117.331 119.070 -0.042 0.000 2.562 175 H HA 0.062 4.618 4.556 0.000 0.000 0.267 175 H C 0.419 175.737 175.328 -0.017 0.000 0.959 175 H CA 0.103 56.133 56.048 -0.032 0.000 1.204 175 H CB 0.266 30.003 29.762 -0.041 0.000 1.430 175 H HN 0.066 nan 8.280 nan 0.000 0.545 176 T N 2.345 116.951 114.554 0.086 0.000 2.848 176 T HA 0.086 4.436 4.350 0.000 0.000 0.283 176 T C 0.566 175.299 174.700 0.054 0.000 0.919 176 T CA -0.173 61.965 62.100 0.063 0.000 1.071 176 T CB -0.244 68.655 68.868 0.052 0.000 0.912 176 T HN 0.285 nan 8.240 nan 0.000 0.570 177 L N 5.470 126.715 121.223 0.037 0.000 2.752 177 L HA 0.055 4.395 4.340 0.000 0.000 0.251 177 L C 0.960 177.851 176.870 0.035 0.000 1.436 177 L CA 0.415 55.267 54.840 0.020 0.000 1.181 177 L CB -0.641 41.423 42.059 0.009 0.000 1.414 177 L HN 0.752 nan 8.230 nan 0.000 0.448 178 R N -0.833 119.701 120.500 0.057 0.000 2.625 178 R HA 0.052 4.392 4.340 0.000 0.000 0.040 178 R C 0.022 176.390 176.300 0.113 0.000 0.501 178 R CA 0.472 56.611 56.100 0.065 0.000 0.750 178 R CB -1.553 28.781 30.300 0.057 0.000 0.811 178 R HN 0.073 nan 8.270 nan 0.000 0.604 179 A N 1.502 124.420 122.820 0.163 0.000 2.307 179 A HA 0.217 4.537 4.320 0.000 0.000 0.218 179 A C 0.203 177.912 177.584 0.208 0.000 1.228 179 A CA 0.376 52.616 52.037 0.338 0.000 0.857 179 A CB -0.576 18.683 19.000 0.432 0.000 0.897 179 A HN 0.627 nan 8.150 nan 0.000 0.495 180 D N -0.813 119.636 120.400 0.081 0.000 2.810 180 D HA -0.203 4.437 4.640 0.000 0.000 0.224 180 D C -0.436 175.886 176.300 0.036 0.000 1.222 180 D CA 0.906 54.914 54.000 0.014 0.000 0.698 180 D CB -2.160 38.609 40.800 -0.052 0.000 0.961 180 D HN 0.510 nan 8.370 nan 0.000 0.403 181 I N -0.053 120.590 120.570 0.121 0.000 2.388 181 I HA 0.204 4.374 4.170 0.000 0.000 0.281 181 I C 0.509 176.707 176.117 0.135 0.000 1.046 181 I CA -1.005 60.407 61.300 0.187 0.000 1.187 181 I CB 0.777 38.976 38.000 0.332 0.000 1.351 181 I HN 0.092 nan 8.210 nan 0.000 0.472 182 D N 5.112 125.558 120.400 0.078 0.000 2.424 182 D HA 0.054 4.694 4.640 0.000 0.000 0.244 182 D C -1.127 175.215 176.300 0.070 0.000 1.134 182 D CA 0.606 54.632 54.000 0.043 0.000 0.881 182 D CB 0.780 41.576 40.800 -0.007 0.000 1.191 182 D HN 0.363 nan 8.370 nan 0.000 0.445 183 Y N 2.789 123.027 120.300 -0.102 0.000 2.512 183 Y HA 0.520 5.070 4.550 0.000 0.000 0.348 183 Y C -1.235 174.575 175.900 -0.150 0.000 0.990 183 Y CA -0.918 57.056 58.100 -0.210 0.000 1.033 183 Y CB 1.677 39.976 38.460 -0.268 0.000 1.259 183 Y HN 0.392 nan 8.280 nan 0.000 0.461 184 N N 1.357 119.405 118.700 -1.087 0.000 2.555 184 N HA 0.389 5.129 4.740 0.000 0.000 0.265 184 N C -1.581 173.442 175.510 -0.812 0.000 1.135 184 N CA -0.430 52.191 53.050 -0.716 0.000 0.925 184 N CB 2.127 40.409 38.487 -0.341 0.000 1.662 184 N HN 0.671 nan 8.380 nan 0.000 0.489 185 T N 0.328 114.579 114.554 -0.504 0.000 2.824 185 T HA 0.680 5.030 4.350 0.000 0.000 0.277 185 T C -0.541 174.017 174.700 -0.236 0.000 0.975 185 T CA -0.401 61.495 62.100 -0.340 0.000 0.966 185 T CB 0.885 69.629 68.868 -0.207 0.000 1.054 185 T HN 0.360 nan 8.240 nan 0.000 0.533 186 S N 0.167 115.762 115.700 -0.175 0.000 2.365 186 S HA 0.136 4.606 4.470 0.000 0.000 0.319 186 S C -0.347 174.178 174.600 -0.126 0.000 0.851 186 S CA -0.653 57.463 58.200 -0.140 0.000 0.875 186 S CB 0.253 63.373 63.200 -0.133 0.000 1.190 186 S HN 0.704 nan 8.310 nan 0.000 0.448 187 E N 2.208 122.322 120.200 -0.143 0.000 4.556 187 E HA 0.581 4.931 4.350 0.000 0.000 0.530 187 E C 0.445 176.937 176.600 -0.179 0.000 1.427 187 E CA 0.051 56.354 56.400 -0.162 0.000 3.438 187 E CB 0.251 29.825 29.700 -0.209 0.000 1.625 187 E HN 0.866 nan 8.360 nan 0.000 0.559 188 A N 0.849 123.521 122.820 -0.246 0.000 2.188 188 A HA 0.095 4.415 4.320 0.000 0.000 0.243 188 A C -1.182 176.325 177.584 -0.128 0.000 1.509 188 A CA -0.700 51.230 52.037 -0.179 0.000 1.574 188 A CB -0.725 18.235 19.000 -0.068 0.000 1.049 188 A HN 0.507 nan 8.150 nan 0.000 0.850 189 H N 0.890 119.957 119.070 -0.004 0.000 3.221 189 H HA 0.030 4.586 4.556 0.000 0.000 0.272 189 H C 0.481 175.803 175.328 -0.010 0.000 0.865 189 H CA 1.782 57.825 56.048 -0.008 0.000 1.419 189 H CB 0.136 29.890 29.762 -0.013 0.000 1.377 189 H HN 0.452 nan 8.280 nan 0.000 0.535 190 T N 1.941 116.551 114.554 0.095 0.000 2.901 190 T HA 0.135 4.485 4.350 0.000 0.000 0.293 190 T C 1.444 176.116 174.700 -0.046 0.000 1.084 190 T CA -0.441 61.681 62.100 0.037 0.000 1.008 190 T CB 1.588 70.499 68.868 0.071 0.000 1.170 190 T HN 0.580 nan 8.240 nan 0.000 0.509 191 T N 1.090 115.530 114.554 -0.189 0.000 2.714 191 T HA -0.182 4.168 4.350 0.000 0.000 0.268 191 T C 0.928 175.326 174.700 -0.504 0.000 1.036 191 T CA 1.902 63.719 62.100 -0.472 0.000 1.148 191 T CB -0.395 67.926 68.868 -0.912 0.000 0.856 191 T HN 0.682 nan 8.240 nan 0.000 0.462 192 Y N 0.951 121.266 120.300 0.025 0.000 2.584 192 Y HA 0.525 5.075 4.550 0.000 0.000 0.254 192 Y C 1.329 177.240 175.900 0.018 0.000 1.177 192 Y CA -0.315 57.796 58.100 0.018 0.000 1.216 192 Y CB 0.596 39.064 38.460 0.014 0.000 1.172 192 Y HN 0.430 nan 8.280 nan 0.000 0.529 193 G N 0.085 108.953 108.800 0.114 0.000 2.355 193 G HA2 0.092 4.052 3.960 0.000 0.000 0.619 193 G HA3 0.092 4.052 3.960 0.000 0.000 0.619 193 G C -1.044 173.903 174.900 0.078 0.000 1.337 193 G CA -0.874 44.281 45.100 0.090 0.000 0.993 193 G HN 0.377 nan 8.290 nan 0.000 0.599 194 V N -1.292 118.660 119.914 0.064 0.000 2.572 194 V HA 0.654 4.774 4.120 0.000 0.000 0.291 194 V C 0.783 176.877 176.094 -0.001 0.000 1.039 194 V CA -0.337 61.977 62.300 0.024 0.000 1.055 194 V CB 0.993 32.824 31.823 0.013 0.000 0.969 194 V HN 0.741 nan 8.190 nan 0.000 0.482 195 I N 5.088 125.643 120.570 -0.025 0.000 2.428 195 I HA 0.454 4.624 4.170 0.000 0.000 0.279 195 I C 1.090 177.183 176.117 -0.039 0.000 1.040 195 I CA -0.251 61.032 61.300 -0.027 0.000 1.171 195 I CB 1.056 39.042 38.000 -0.023 0.000 1.312 195 I HN 0.917 nan 8.210 nan 0.000 0.470 196 G N 5.306 114.087 108.800 -0.032 0.000 2.441 196 G HA2 0.432 4.392 3.960 0.000 0.000 0.243 196 G HA3 0.432 4.392 3.960 0.000 0.000 0.243 196 G C -0.416 174.475 174.900 -0.014 0.000 1.281 196 G CA -0.025 45.054 45.100 -0.035 0.000 0.854 196 G HN 0.331 nan 8.290 nan 0.000 0.560 197 V N 1.993 121.886 119.914 -0.035 0.000 2.789 197 V HA 0.541 4.661 4.120 0.000 0.000 0.311 197 V C -0.383 175.663 176.094 -0.080 0.000 1.073 197 V CA -0.969 61.323 62.300 -0.013 0.000 0.921 197 V CB 2.225 34.041 31.823 -0.011 0.000 1.009 197 V HN 0.812 nan 8.190 nan 0.000 0.426 198 K N 3.015 123.396 120.400 -0.033 0.000 2.507 198 K HA 0.740 5.060 4.320 0.000 0.000 0.252 198 K C -1.148 175.328 176.600 -0.206 0.000 0.943 198 K CA -0.709 55.434 56.287 -0.240 0.000 0.808 198 K CB 2.503 34.985 32.500 -0.030 0.000 1.142 198 K HN 0.607 nan 8.250 nan 0.000 0.426 199 V N -0.852 118.779 119.914 -0.472 0.000 2.487 199 V HA 0.600 4.720 4.120 0.000 0.000 0.298 199 V C -1.013 175.002 176.094 -0.132 0.000 1.028 199 V CA -0.724 61.506 62.300 -0.116 0.000 0.860 199 V CB 1.007 32.779 31.823 -0.086 0.000 0.991 199 V HN 0.728 nan 8.190 nan 0.000 0.427 200 W N 4.892 126.311 121.300 0.199 0.000 2.475 200 W HA 0.717 5.377 4.660 0.000 0.000 0.317 200 W C -0.846 175.777 176.519 0.172 0.000 1.046 200 W CA -0.800 56.689 57.345 0.240 0.000 1.215 200 W CB 2.241 31.847 29.460 0.244 0.000 1.335 200 W HN 0.569 nan 8.180 nan 0.000 0.471 201 I N 4.602 125.374 120.570 0.336 0.000 2.448 201 I HA 0.172 4.342 4.170 0.000 0.000 0.281 201 I C -0.848 175.425 176.117 0.260 0.000 1.027 201 I CA -0.792 60.656 61.300 0.246 0.000 1.111 201 I CB 1.251 39.328 38.000 0.129 0.000 1.236 201 I HN 0.152 nan 8.210 nan 0.000 0.452 202 F N 7.895 127.925 119.950 0.133 0.000 2.391 202 F HA 0.451 4.978 4.527 0.000 0.000 0.359 202 F C 0.496 176.338 175.800 0.069 0.000 1.122 202 F CA -0.014 58.046 58.000 0.100 0.000 1.120 202 F CB 0.761 39.819 39.000 0.096 0.000 1.142 202 F HN 0.378 nan 8.300 nan 0.000 0.483 203 K N 3.793 123.832 120.400 -0.601 0.000 2.878 203 K HA 0.385 4.705 4.320 0.000 0.000 0.204 203 K C 0.873 176.967 176.600 -0.843 0.000 1.093 203 K CA -0.014 55.961 56.287 -0.520 0.000 1.250 203 K CB -0.536 31.812 32.500 -0.254 0.000 1.692 203 K HN 0.712 nan 8.250 nan 0.000 0.470 204 G N 0.538 108.993 108.800 -0.576 0.000 2.580 204 G HA2 -0.001 3.959 3.960 0.000 0.000 0.278 204 G HA3 -0.001 3.959 3.960 0.000 0.000 0.278 204 G C 0.239 174.896 174.900 -0.405 0.000 1.212 204 G CA -0.190 44.672 45.100 -0.396 0.000 0.939 204 G HN 0.268 nan 8.290 nan 0.000 0.513 205 E N -0.657 119.514 120.200 -0.048 0.000 2.075 205 E HA 0.079 4.429 4.350 0.000 0.000 0.190 205 E C 1.051 177.726 176.600 0.125 0.000 0.969 205 E CA -0.039 56.476 56.400 0.193 0.000 0.815 205 E CB 0.184 30.009 29.700 0.209 0.000 0.776 205 E HN 0.400 nan 8.360 nan 0.000 0.457 206 I N 0.000 120.603 120.570 0.055 0.000 2.984 206 I HA 0.000 4.170 4.170 0.000 0.000 0.288 206 I CA 0.000 61.327 61.300 0.045 0.000 1.566 206 I CB 0.000 38.020 38.000 0.034 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494