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 3odr_1_A DATA FIRST_RESID 30 DATA SEQUENCE MTTSERVVDL LNQAALITND SKITVLKQVQ ELIINKDPTL LDNFLDEIIA DATA SEQUENCE FQADKSIEVR KFVIGFIEEA CKRDIELLLK LIANLNMLLR DENVNVVKKA DATA SEQUENCE ILTMTQLYKV ALQWMVKSRV ISELQEACWD MVSAMAGDII LLLDSDNDGI DATA SEQUENCE RTHAIKFVEG LIVTLSPRMA DSEIPRRQEH DISLDRIPRD HPYIQYNVLW DATA SEQUENCE EEGKAALEQL LKFMVHPAIS SINLTTALGS LANIARQRPM FMSEVIQAYE DATA SEQUENCE TLHANLPPTL AKSQVSSVRK NLKLHLLSVL KHPASLEFQA QITTLLVDLG DATA SEQUENCE TPQAEIARNM PSSKDTR 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 30 M HA 0.000 nan 4.480 nan 0.000 0.227 30 M C 0.000 176.307 176.300 0.012 0.000 1.140 30 M CA 0.000 55.306 55.300 0.009 0.000 0.988 30 M CB 0.000 32.604 32.600 0.006 0.000 1.302 31 T N -1.159 113.406 114.554 0.019 0.000 2.816 31 T HA 0.390 4.891 4.350 0.251 0.000 0.282 31 T C 0.778 175.491 174.700 0.023 0.000 0.993 31 T CA 0.355 62.470 62.100 0.025 0.000 0.994 31 T CB 1.005 69.896 68.868 0.037 0.000 1.025 31 T HN 0.719 nan 8.240 nan 0.000 0.529 32 T N 1.392 115.964 114.554 0.029 0.000 2.746 32 T HA -0.132 4.369 4.350 0.251 0.000 0.267 32 T C 2.342 177.055 174.700 0.021 0.000 1.039 32 T CA 1.901 64.014 62.100 0.022 0.000 1.142 32 T CB -0.725 68.164 68.868 0.035 0.000 0.866 32 T HN 0.880 nan 8.240 nan 0.000 0.444 33 S N 1.283 117.033 115.700 0.082 0.000 2.453 33 S HA -0.016 4.605 4.470 0.251 0.000 0.231 33 S C 1.819 176.471 174.600 0.086 0.000 1.005 33 S CA 0.736 59.028 58.200 0.153 0.000 0.949 33 S CB -0.300 63.095 63.200 0.324 0.000 0.774 33 S HN 0.541 nan 8.310 nan 0.000 0.510 34 E N 1.170 121.404 120.200 0.056 0.000 2.072 34 E HA -0.088 4.412 4.350 0.251 0.000 0.191 34 E C 2.253 178.844 176.600 -0.015 0.000 0.985 34 E CA 0.961 57.380 56.400 0.031 0.000 0.801 34 E CB -0.123 29.594 29.700 0.029 0.000 0.750 34 E HN 0.426 nan 8.360 nan 0.000 0.452 35 R N 0.850 121.332 120.500 -0.030 0.000 2.083 35 R HA -0.150 4.341 4.340 0.251 0.000 0.237 35 R C 2.043 178.278 176.300 -0.108 0.000 1.137 35 R CA 1.362 57.429 56.100 -0.054 0.000 0.951 35 R CB -0.818 29.456 30.300 -0.043 0.000 0.851 35 R HN 0.032 nan 8.270 nan 0.000 0.434 36 V N -0.256 119.548 119.914 -0.182 0.000 2.287 36 V HA -0.242 4.029 4.120 0.251 0.000 0.248 36 V C 2.344 178.243 176.094 -0.326 0.000 1.053 36 V CA 1.906 63.999 62.300 -0.345 0.000 1.027 36 V CB -0.430 30.985 31.823 -0.679 0.000 0.646 36 V HN 0.225 nan 8.190 nan 0.000 0.447 37 V N 0.263 120.036 119.914 -0.236 0.000 2.332 37 V HA -0.275 3.995 4.120 0.251 0.000 0.248 37 V C 2.262 178.325 176.094 -0.051 0.000 1.055 37 V CA 2.288 64.539 62.300 -0.083 0.000 1.038 37 V CB -0.756 31.094 31.823 0.045 0.000 0.651 37 V HN 0.561 nan 8.190 nan 0.000 0.450 38 D N 0.094 120.463 120.400 -0.050 0.000 2.117 38 D HA -0.115 4.675 4.640 0.251 0.000 0.197 38 D C 2.139 178.411 176.300 -0.047 0.000 0.987 38 D CA 1.144 55.123 54.000 -0.036 0.000 0.829 38 D CB -0.339 40.445 40.800 -0.028 0.000 0.961 38 D HN 0.337 nan 8.370 nan 0.000 0.460 39 L N 0.167 121.346 121.223 -0.074 0.000 2.042 39 L HA -0.156 4.335 4.340 0.251 0.000 0.210 39 L C 2.518 179.344 176.870 -0.073 0.000 1.076 39 L CA 0.742 55.532 54.840 -0.083 0.000 0.749 39 L CB -0.412 41.582 42.059 -0.108 0.000 0.893 39 L HN 0.052 nan 8.230 nan 0.000 0.432 40 L N -0.436 120.744 121.223 -0.071 0.000 2.046 40 L HA -0.222 4.269 4.340 0.251 0.000 0.208 40 L C 2.153 179.048 176.870 0.042 0.000 1.077 40 L CA 1.640 56.478 54.840 -0.004 0.000 0.747 40 L CB -0.680 41.383 42.059 0.007 0.000 0.896 40 L HN 0.378 nan 8.230 nan 0.000 0.432 41 N N -0.781 117.928 118.700 0.015 0.000 2.188 41 N HA -0.198 4.692 4.740 0.251 0.000 0.184 41 N C 1.842 177.360 175.510 0.013 0.000 1.018 41 N CA 0.837 53.898 53.050 0.020 0.000 0.858 41 N CB -0.034 38.459 38.487 0.010 0.000 0.989 41 N HN 0.447 nan 8.380 nan 0.000 0.426 42 Q N 0.727 120.524 119.800 -0.006 0.000 2.046 42 Q HA -0.044 4.447 4.340 0.251 0.000 0.200 42 Q C 2.282 178.276 176.000 -0.010 0.000 0.975 42 Q CA 1.297 57.091 55.803 -0.014 0.000 0.836 42 Q CB -0.134 28.584 28.738 -0.033 0.000 0.896 42 Q HN 0.393 nan 8.270 nan 0.000 0.428 43 A N 1.192 124.003 122.820 -0.015 0.000 2.024 43 A HA -0.114 4.356 4.320 0.251 0.000 0.220 43 A C 2.247 179.884 177.584 0.088 0.000 1.164 43 A CA 1.538 53.561 52.037 -0.023 0.000 0.643 43 A CB -0.608 18.323 19.000 -0.115 0.000 0.806 43 A HN 0.393 nan 8.150 nan 0.000 0.451 44 A N -0.574 122.321 122.820 0.124 0.000 2.066 44 A HA 0.153 4.623 4.320 0.251 0.000 0.218 44 A C 1.949 179.567 177.584 0.056 0.000 1.157 44 A CA 1.129 53.236 52.037 0.117 0.000 0.670 44 A CB -0.381 18.656 19.000 0.062 0.000 0.804 44 A HN 0.476 nan 8.150 nan 0.000 0.453 45 L N -0.542 120.700 121.223 0.031 0.000 2.446 45 L HA 0.208 4.699 4.340 0.251 0.000 0.219 45 L C 0.225 177.100 176.870 0.008 0.000 1.116 45 L CA -0.071 54.777 54.840 0.014 0.000 0.844 45 L CB -0.260 41.801 42.059 0.004 0.000 0.970 45 L HN 0.229 nan 8.230 nan 0.000 0.457 46 I N 0.752 121.326 120.570 0.006 0.000 2.496 46 I HA -0.025 4.295 4.170 0.251 0.000 0.285 46 I C 0.886 177.003 176.117 0.001 0.000 1.080 46 I CA 0.195 61.490 61.300 -0.008 0.000 1.404 46 I CB 1.242 39.222 38.000 -0.032 0.000 1.403 46 I HN 0.094 nan 8.210 nan 0.000 0.539 47 T N 1.152 115.705 114.554 -0.003 0.000 3.243 47 T HA 0.289 4.790 4.350 0.251 0.000 0.264 47 T C -0.140 174.559 174.700 -0.001 0.000 1.000 47 T CA -0.679 61.423 62.100 0.003 0.000 0.901 47 T CB -0.879 67.990 68.868 0.003 0.000 1.083 47 T HN 0.740 nan 8.240 nan 0.000 0.559 48 N N -1.072 117.622 118.700 -0.011 0.000 3.157 48 N HA 0.367 5.258 4.740 0.251 0.000 0.291 48 N C -0.460 175.033 175.510 -0.029 0.000 1.515 48 N CA -0.910 52.132 53.050 -0.015 0.000 0.807 48 N CB 0.284 38.762 38.487 -0.016 0.000 1.672 48 N HN -0.291 nan 8.380 nan 0.000 0.592 49 D N -0.820 119.562 120.400 -0.030 0.000 2.350 49 D HA -0.094 4.696 4.640 0.251 0.000 0.216 49 D C 1.146 177.400 176.300 -0.076 0.000 0.968 49 D CA 1.075 55.048 54.000 -0.045 0.000 0.894 49 D CB -0.344 40.440 40.800 -0.027 0.000 0.909 49 D HN 0.606 nan 8.370 nan 0.000 0.520 50 S N 0.691 116.350 115.700 -0.068 0.000 2.547 50 S HA -0.150 4.470 4.470 0.251 0.000 0.235 50 S C 1.684 176.210 174.600 -0.123 0.000 0.980 50 S CA 0.401 58.551 58.200 -0.082 0.000 0.941 50 S CB -0.289 62.876 63.200 -0.058 0.000 0.763 50 S HN 0.411 nan 8.310 nan 0.000 0.532 51 K N 1.321 121.638 120.400 -0.137 0.000 2.281 51 K HA -0.044 4.427 4.320 0.251 0.000 0.203 51 K C 1.790 178.187 176.600 -0.339 0.000 1.046 51 K CA 1.473 57.639 56.287 -0.201 0.000 0.938 51 K CB -0.691 31.704 32.500 -0.176 0.000 0.737 51 K HN 0.459 nan 8.250 nan 0.000 0.458 52 I N 2.196 122.558 120.570 -0.347 0.000 2.361 52 I HA -0.219 4.101 4.170 0.251 0.000 0.251 52 I C 1.901 177.780 176.117 -0.397 0.000 1.133 52 I CA 1.332 62.327 61.300 -0.509 0.000 1.413 52 I CB -0.544 37.254 38.000 -0.337 0.000 1.073 52 I HN 0.268 nan 8.210 nan 0.000 0.424 53 T N 0.373 114.784 114.554 -0.238 0.000 2.720 53 T HA -0.136 4.364 4.350 0.251 0.000 0.268 53 T C 1.974 176.562 174.700 -0.187 0.000 1.037 53 T CA 1.400 63.400 62.100 -0.167 0.000 1.144 53 T CB -0.263 68.538 68.868 -0.112 0.000 0.864 53 T HN 0.146 nan 8.240 nan 0.000 0.444 54 V N 1.271 121.052 119.914 -0.221 0.000 2.488 54 V HA -0.015 4.255 4.120 0.251 0.000 0.246 54 V C 2.448 178.383 176.094 -0.265 0.000 1.046 54 V CA 1.152 63.331 62.300 -0.202 0.000 1.053 54 V CB -0.650 31.068 31.823 -0.175 0.000 0.679 54 V HN 0.428 nan 8.190 nan 0.000 0.458 55 L N -0.380 120.578 121.223 -0.440 0.000 2.083 55 L HA -0.182 4.308 4.340 0.251 0.000 0.209 55 L C 2.539 179.228 176.870 -0.303 0.000 1.083 55 L CA 1.639 56.149 54.840 -0.550 0.000 0.752 55 L CB -0.634 40.752 42.059 -1.121 0.000 0.899 55 L HN 0.276 nan 8.230 nan 0.000 0.433 56 K N -0.228 120.007 120.400 -0.275 0.000 2.148 56 K HA -0.179 4.291 4.320 0.251 0.000 0.204 56 K C 2.159 178.769 176.600 0.017 0.000 1.050 56 K CA 1.096 57.398 56.287 0.025 0.000 0.942 56 K CB -0.068 32.448 32.500 0.027 0.000 0.724 56 K HN 0.389 nan 8.250 nan 0.000 0.446 57 Q N 0.257 120.023 119.800 -0.055 0.000 2.084 57 Q HA -0.134 4.357 4.340 0.251 0.000 0.202 57 Q C 2.138 178.122 176.000 -0.027 0.000 0.978 57 Q CA 1.291 57.071 55.803 -0.038 0.000 0.844 57 Q CB -0.028 28.672 28.738 -0.064 0.000 0.898 57 Q HN 0.086 nan 8.270 nan 0.000 0.426 58 V N 1.007 120.887 119.914 -0.055 0.000 2.295 58 V HA -0.320 3.951 4.120 0.251 0.000 0.246 58 V C 2.356 178.478 176.094 0.047 0.000 1.049 58 V CA 2.217 64.482 62.300 -0.058 0.000 1.024 58 V CB -0.678 31.070 31.823 -0.125 0.000 0.648 58 V HN 0.447 nan 8.190 nan 0.000 0.447 59 Q N -0.062 119.827 119.800 0.149 0.000 2.096 59 Q HA -0.307 4.184 4.340 0.251 0.000 0.204 59 Q C 2.198 178.321 176.000 0.204 0.000 0.982 59 Q CA 2.289 58.290 55.803 0.330 0.000 0.850 59 Q CB -0.134 28.900 28.738 0.493 0.000 0.901 59 Q HN 0.658 nan 8.270 nan 0.000 0.422 60 E N 0.329 120.604 120.200 0.125 0.000 2.072 60 E HA -0.136 4.364 4.350 0.251 0.000 0.191 60 E C 1.930 178.565 176.600 0.059 0.000 0.985 60 E CA 1.212 57.659 56.400 0.078 0.000 0.801 60 E CB -0.238 29.492 29.700 0.050 0.000 0.750 60 E HN 0.471 nan 8.360 nan 0.000 0.452 61 L N 0.538 121.788 121.223 0.044 0.000 1.994 61 L HA -0.144 4.346 4.340 0.251 0.000 0.208 61 L C 2.598 179.504 176.870 0.060 0.000 1.071 61 L CA 1.653 56.511 54.840 0.031 0.000 0.745 61 L CB -0.692 41.362 42.059 -0.009 0.000 0.892 61 L HN 0.322 nan 8.230 nan 0.000 0.431 62 I N -3.297 117.329 120.570 0.094 0.000 3.059 62 I HA -0.080 4.240 4.170 0.251 0.000 0.270 62 I C 2.015 178.211 176.117 0.133 0.000 1.238 62 I CA 1.143 62.529 61.300 0.145 0.000 1.478 62 I CB -0.022 38.110 38.000 0.221 0.000 1.097 62 I HN 0.138 nan 8.210 nan 0.000 0.455 63 I N 0.868 121.505 120.570 0.112 0.000 3.526 63 I HA 0.065 4.385 4.170 0.251 0.000 0.294 63 I C 1.573 177.707 176.117 0.029 0.000 1.229 63 I CA 0.368 61.700 61.300 0.052 0.000 1.408 63 I CB -0.059 37.950 38.000 0.016 0.000 1.127 63 I HN 0.252 nan 8.210 nan 0.000 0.439 64 N N 0.331 119.055 118.700 0.039 0.000 2.474 64 N HA 0.001 4.891 4.740 0.251 0.000 0.224 64 N C 1.600 177.125 175.510 0.025 0.000 1.092 64 N CA 0.434 53.498 53.050 0.024 0.000 0.844 64 N CB 0.334 38.835 38.487 0.023 0.000 1.381 64 N HN 0.137 nan 8.380 nan 0.000 0.458 65 K N 0.505 120.923 120.400 0.031 0.000 2.098 65 K HA 0.001 4.471 4.320 0.251 0.000 0.203 65 K C -0.331 176.287 176.600 0.031 0.000 1.051 65 K CA 1.315 57.618 56.287 0.026 0.000 0.957 65 K CB 0.344 32.858 32.500 0.023 0.000 0.738 65 K HN -0.145 nan 8.250 nan 0.000 0.447 66 D N -0.297 120.129 120.400 0.043 0.000 2.429 66 D HA 0.229 5.020 4.640 0.251 0.000 0.255 66 D C -2.333 174.005 176.300 0.064 0.000 1.257 66 D CA -2.185 51.846 54.000 0.050 0.000 0.890 66 D CB 1.595 42.431 40.800 0.060 0.000 1.267 66 D HN -0.083 nan 8.370 nan 0.000 0.521 67 P HA -0.124 nan 4.420 nan 0.000 0.218 67 P C 1.536 178.866 177.300 0.050 0.000 1.149 67 P CA 1.313 64.438 63.100 0.043 0.000 0.817 67 P CB 0.024 31.734 31.700 0.017 0.000 0.785 68 T N -2.406 112.175 114.554 0.045 0.000 2.822 68 T HA -0.178 4.322 4.350 0.251 0.000 0.270 68 T C 1.684 176.424 174.700 0.066 0.000 1.064 68 T CA 1.157 63.282 62.100 0.043 0.000 1.131 68 T CB -1.349 67.540 68.868 0.035 0.000 0.858 68 T HN 0.085 nan 8.240 nan 0.000 0.483 69 L N -0.368 120.925 121.223 0.116 0.000 2.395 69 L HA 0.156 4.647 4.340 0.251 0.000 0.218 69 L C 2.498 179.510 176.870 0.237 0.000 1.130 69 L CA 0.144 55.108 54.840 0.206 0.000 0.826 69 L CB -0.594 41.653 42.059 0.314 0.000 0.941 69 L HN 0.247 nan 8.230 nan 0.000 0.451 70 L N 0.503 121.830 121.223 0.172 0.000 2.013 70 L HA -0.281 4.209 4.340 0.251 0.000 0.212 70 L C 2.085 179.048 176.870 0.155 0.000 1.073 70 L CA 1.995 56.946 54.840 0.185 0.000 0.753 70 L CB -0.742 41.377 42.059 0.100 0.000 0.890 70 L HN 0.257 nan 8.230 nan 0.000 0.432 71 D N -0.585 119.859 120.400 0.072 0.000 2.117 71 D HA -0.182 4.609 4.640 0.251 0.000 0.197 71 D C 1.864 178.152 176.300 -0.021 0.000 0.987 71 D CA 1.701 55.717 54.000 0.026 0.000 0.829 71 D CB -0.361 40.437 40.800 -0.002 0.000 0.961 71 D HN 0.510 nan 8.370 nan 0.000 0.460 72 N N -0.613 118.029 118.700 -0.096 0.000 2.309 72 N HA -0.068 4.822 4.740 0.251 0.000 0.182 72 N C 0.760 175.949 175.510 -0.535 0.000 1.018 72 N CA 0.651 53.492 53.050 -0.350 0.000 0.876 72 N CB -0.016 38.159 38.487 -0.520 0.000 0.972 72 N HN 0.124 nan 8.380 nan 0.000 0.434 73 F N -0.310 119.681 119.950 0.069 0.000 2.688 73 F HA 0.369 5.046 4.527 0.249 0.000 0.310 73 F C 1.332 177.185 175.800 0.089 0.000 1.098 73 F CA -0.424 57.618 58.000 0.070 0.000 1.228 73 F CB -0.017 39.024 39.000 0.067 0.000 1.042 73 F HN -0.057 nan 8.300 nan 0.000 0.557 74 L N 0.029 121.391 121.223 0.233 0.000 1.990 74 L HA -0.291 4.200 4.340 0.251 0.000 0.213 74 L C 2.490 179.460 176.870 0.166 0.000 1.072 74 L CA 1.862 56.841 54.840 0.231 0.000 0.755 74 L CB -0.350 41.813 42.059 0.173 0.000 0.889 74 L HN 0.138 nan 8.230 nan 0.000 0.432 75 D N -0.071 120.397 120.400 0.114 0.000 2.133 75 D HA -0.246 4.544 4.640 0.251 0.000 0.192 75 D C 1.979 178.335 176.300 0.093 0.000 1.001 75 D CA 1.585 55.634 54.000 0.082 0.000 0.844 75 D CB 0.131 40.959 40.800 0.047 0.000 0.944 75 D HN 0.247 nan 8.370 nan 0.000 0.447 76 E N -0.295 119.991 120.200 0.143 0.000 2.110 76 E HA -0.079 4.421 4.350 0.251 0.000 0.193 76 E C 2.117 178.827 176.600 0.184 0.000 0.988 76 E CA 0.387 56.883 56.400 0.160 0.000 0.804 76 E CB -0.013 29.843 29.700 0.260 0.000 0.745 76 E HN 0.375 nan 8.360 nan 0.000 0.458 77 I N 0.270 120.912 120.570 0.120 0.000 2.277 77 I HA -0.156 4.164 4.170 0.251 0.000 0.243 77 I C 1.830 178.034 176.117 0.146 0.000 1.094 77 I CA 0.685 62.008 61.300 0.037 0.000 1.393 77 I CB -0.662 37.015 38.000 -0.538 0.000 1.078 77 I HN 0.134 nan 8.210 nan 0.000 0.417 78 I N 1.691 122.321 120.570 0.100 0.000 2.423 78 I HA -0.209 4.112 4.170 0.251 0.000 0.254 78 I C 2.795 178.970 176.117 0.097 0.000 1.151 78 I CA 1.122 62.493 61.300 0.118 0.000 1.421 78 I CB -1.708 36.360 38.000 0.114 0.000 1.079 78 I HN 0.098 nan 8.210 nan 0.000 0.431 79 A N 0.249 123.100 122.820 0.051 0.000 1.986 79 A HA -0.202 4.268 4.320 0.251 0.000 0.220 79 A C 2.002 179.507 177.584 -0.133 0.000 1.171 79 A CA 1.291 53.282 52.037 -0.076 0.000 0.640 79 A CB -1.135 17.757 19.000 -0.180 0.000 0.811 79 A HN 0.369 nan 8.150 nan 0.000 0.451 80 F N 0.614 120.575 119.950 0.017 0.000 2.771 80 F HA -0.073 4.603 4.527 0.250 0.000 0.299 80 F C 2.410 178.236 175.800 0.044 0.000 1.177 80 F CA 1.062 59.079 58.000 0.029 0.000 1.450 80 F CB -0.282 38.742 39.000 0.040 0.000 1.114 80 F HN 0.559 nan 8.300 nan 0.000 0.587 81 Q N 0.148 120.044 119.800 0.159 0.000 2.436 81 Q HA -0.040 4.451 4.340 0.251 0.000 0.209 81 Q C 1.800 177.841 176.000 0.068 0.000 0.965 81 Q CA 1.129 56.998 55.803 0.110 0.000 0.910 81 Q CB -0.287 28.499 28.738 0.080 0.000 0.980 81 Q HN 0.311 nan 8.270 nan 0.000 0.491 82 A N 0.788 123.632 122.820 0.039 0.000 2.251 82 A HA -0.003 4.468 4.320 0.251 0.000 0.209 82 A C 0.536 178.133 177.584 0.023 0.000 1.187 82 A CA -0.018 52.027 52.037 0.012 0.000 0.823 82 A CB -0.043 18.942 19.000 -0.025 0.000 0.846 82 A HN 0.416 nan 8.150 nan 0.000 0.486 83 D N 0.201 120.640 120.400 0.065 0.000 2.443 83 D HA 0.032 4.822 4.640 0.251 0.000 0.239 83 D C 0.451 176.787 176.300 0.060 0.000 1.136 83 D CA 0.068 54.119 54.000 0.084 0.000 0.879 83 D CB 0.775 41.681 40.800 0.177 0.000 1.195 83 D HN -0.055 nan 8.370 nan 0.000 0.443 84 K N 1.049 121.476 120.400 0.044 0.000 2.366 84 K HA -0.042 4.428 4.320 0.251 0.000 0.198 84 K C 0.751 177.371 176.600 0.033 0.000 1.044 84 K CA 0.087 56.392 56.287 0.031 0.000 0.973 84 K CB -0.333 32.179 32.500 0.020 0.000 0.767 84 K HN 0.252 nan 8.250 nan 0.000 0.475 85 S N 0.895 116.621 115.700 0.043 0.000 2.531 85 S HA 0.115 4.735 4.470 0.251 0.000 0.279 85 S C 1.417 176.043 174.600 0.043 0.000 1.305 85 S CA -0.451 57.771 58.200 0.037 0.000 1.058 85 S CB 0.370 63.591 63.200 0.035 0.000 0.899 85 S HN 0.021 nan 8.310 nan 0.000 0.493 86 I N 4.400 124.989 120.570 0.032 0.000 2.226 86 I HA -0.084 4.236 4.170 0.251 0.000 0.245 86 I C 2.379 178.523 176.117 0.045 0.000 1.100 86 I CA 1.292 62.611 61.300 0.032 0.000 1.374 86 I CB -0.224 37.788 38.000 0.019 0.000 1.057 86 I HN 0.655 nan 8.210 nan 0.000 0.413 87 E N 0.078 120.304 120.200 0.044 0.000 2.150 87 E HA -0.118 4.382 4.350 0.251 0.000 0.193 87 E C 2.471 179.128 176.600 0.095 0.000 0.985 87 E CA 1.039 57.474 56.400 0.058 0.000 0.814 87 E CB -0.390 29.332 29.700 0.036 0.000 0.752 87 E HN 0.341 nan 8.360 nan 0.000 0.466 88 V N 1.655 121.619 119.914 0.083 0.000 2.307 88 V HA -0.221 4.049 4.120 0.251 0.000 0.245 88 V C 2.390 178.599 176.094 0.192 0.000 1.045 88 V CA 1.622 63.994 62.300 0.120 0.000 1.024 88 V CB -0.477 31.396 31.823 0.083 0.000 0.651 88 V HN 0.191 nan 8.190 nan 0.000 0.449 89 R N 0.329 120.909 120.500 0.134 0.000 2.105 89 R HA -0.194 4.296 4.340 0.251 0.000 0.239 89 R C 2.381 178.739 176.300 0.097 0.000 1.135 89 R CA 1.500 57.668 56.100 0.114 0.000 0.967 89 R CB -0.423 29.920 30.300 0.072 0.000 0.861 89 R HN 0.500 nan 8.270 nan 0.000 0.442 90 K N 0.113 120.568 120.400 0.091 0.000 2.057 90 K HA -0.161 4.310 4.320 0.251 0.000 0.207 90 K C 1.896 178.547 176.600 0.085 0.000 1.049 90 K CA 1.428 57.757 56.287 0.071 0.000 0.931 90 K CB -0.288 32.250 32.500 0.064 0.000 0.714 90 K HN 0.077 nan 8.250 nan 0.000 0.440 91 F N 1.412 121.378 119.950 0.026 0.000 2.126 91 F HA -0.236 4.446 4.527 0.257 0.000 0.299 91 F C 1.778 177.626 175.800 0.080 0.000 1.096 91 F CA 1.209 59.228 58.000 0.032 0.000 1.255 91 F CB -0.329 38.659 39.000 -0.020 0.000 0.997 91 F HN -0.271 nan 8.300 nan 0.000 0.479 92 V N 0.961 120.831 119.914 -0.073 0.000 2.343 92 V HA -0.303 3.967 4.120 0.251 0.000 0.247 92 V C 2.484 178.545 176.094 -0.055 0.000 1.051 92 V CA 2.103 64.353 62.300 -0.084 0.000 1.036 92 V CB -0.655 31.234 31.823 0.110 0.000 0.654 92 V HN 0.402 nan 8.190 nan 0.000 0.451 93 I N 0.803 121.355 120.570 -0.030 0.000 2.163 93 I HA -0.204 4.116 4.170 0.251 0.000 0.243 93 I C 2.655 178.734 176.117 -0.063 0.000 1.085 93 I CA 1.862 63.148 61.300 -0.024 0.000 1.347 93 I CB -1.027 36.966 38.000 -0.011 0.000 1.044 93 I HN 0.408 nan 8.210 nan 0.000 0.408 94 G N 0.506 109.244 108.800 -0.103 0.000 2.469 94 G HA2 -0.334 3.776 3.960 0.251 0.000 0.219 94 G HA3 -0.334 3.776 3.960 0.251 0.000 0.219 94 G C 1.634 176.428 174.900 -0.177 0.000 1.150 94 G CA 0.780 45.806 45.100 -0.123 0.000 0.763 94 G HN 0.370 nan 8.290 nan 0.000 0.561 95 F N 1.203 120.877 119.950 -0.460 0.000 2.146 95 F HA 0.056 4.734 4.527 0.252 0.000 0.298 95 F C 2.473 178.160 175.800 -0.188 0.000 1.096 95 F CA 1.041 58.800 58.000 -0.401 0.000 1.275 95 F CB -0.110 38.530 39.000 -0.600 0.000 1.008 95 F HN 0.100 nan 8.300 nan 0.000 0.480 96 I N 0.362 120.873 120.570 -0.099 0.000 2.208 96 I HA -0.314 4.007 4.170 0.251 0.000 0.245 96 I C 2.506 178.514 176.117 -0.180 0.000 1.097 96 I CA 1.914 63.144 61.300 -0.116 0.000 1.363 96 I CB -0.625 37.376 38.000 0.002 0.000 1.051 96 I HN 0.273 nan 8.210 nan 0.000 0.413 97 E N 0.868 120.985 120.200 -0.138 0.000 2.058 97 E HA -0.262 4.239 4.350 0.251 0.000 0.194 97 E C 2.073 178.578 176.600 -0.157 0.000 0.997 97 E CA 1.320 57.655 56.400 -0.108 0.000 0.801 97 E CB 0.112 29.773 29.700 -0.065 0.000 0.746 97 E HN 0.341 nan 8.360 nan 0.000 0.450 98 E N -0.008 120.056 120.200 -0.227 0.000 2.106 98 E HA -0.149 4.351 4.350 0.251 0.000 0.192 98 E C 1.850 178.266 176.600 -0.306 0.000 0.984 98 E CA 0.976 57.231 56.400 -0.241 0.000 0.806 98 E CB -0.187 29.368 29.700 -0.241 0.000 0.750 98 E HN 0.376 nan 8.360 nan 0.000 0.458 99 A N 0.537 123.078 122.820 -0.465 0.000 1.872 99 A HA -0.148 4.323 4.320 0.251 0.000 0.214 99 A C 2.606 180.045 177.584 -0.242 0.000 1.187 99 A CA 1.251 53.040 52.037 -0.414 0.000 0.614 99 A CB -0.803 17.865 19.000 -0.553 0.000 0.826 99 A HN 0.342 nan 8.150 nan 0.000 0.442 100 C N -0.388 118.790 119.300 -0.204 0.000 2.425 100 C HA -0.049 4.562 4.460 0.251 0.000 0.277 100 C C 2.606 177.506 174.990 -0.150 0.000 1.280 100 C CA 1.201 60.123 59.018 -0.160 0.000 1.744 100 C CB -1.083 26.591 27.740 -0.110 0.000 1.989 100 C HN 0.587 nan 8.230 nan 0.000 0.491 101 K N 0.661 120.984 120.400 -0.129 0.000 2.283 101 K HA -0.147 4.323 4.320 0.251 0.000 0.202 101 K C 2.192 178.726 176.600 -0.111 0.000 1.048 101 K CA 1.149 57.375 56.287 -0.103 0.000 0.948 101 K CB -0.109 32.344 32.500 -0.078 0.000 0.742 101 K HN 0.415 nan 8.250 nan 0.000 0.458 102 R N 0.875 121.297 120.500 -0.131 0.000 2.112 102 R HA -0.013 4.477 4.340 0.251 0.000 0.216 102 R C -0.350 175.877 176.300 -0.122 0.000 1.080 102 R CA 1.326 57.358 56.100 -0.113 0.000 0.996 102 R CB 0.366 30.599 30.300 -0.112 0.000 0.902 102 R HN -0.101 nan 8.270 nan 0.000 0.449 103 D N -0.519 119.788 120.400 -0.155 0.000 2.365 103 D HA 0.073 4.864 4.640 0.251 0.000 0.235 103 D C -0.132 176.009 176.300 -0.264 0.000 1.368 103 D CA -0.456 53.434 54.000 -0.184 0.000 1.001 103 D CB 0.993 41.708 40.800 -0.141 0.000 1.364 103 D HN 0.052 nan 8.370 nan 0.000 0.577 104 I N 3.316 123.660 120.570 -0.376 0.000 2.567 104 I HA -0.103 4.217 4.170 0.251 0.000 0.257 104 I C 1.501 177.149 176.117 -0.782 0.000 1.184 104 I CA 1.599 62.579 61.300 -0.533 0.000 1.451 104 I CB 0.047 37.681 38.000 -0.610 0.000 1.089 104 I HN 0.422 nan 8.210 nan 0.000 0.441 105 E N -0.084 119.673 120.200 -0.737 0.000 2.274 105 E HA -0.136 4.364 4.350 0.251 0.000 0.194 105 E C 2.141 178.603 176.600 -0.231 0.000 0.996 105 E CA 0.830 56.882 56.400 -0.579 0.000 0.840 105 E CB -0.226 29.307 29.700 -0.279 0.000 0.772 105 E HN 0.495 nan 8.360 nan 0.000 0.491 106 L N 0.529 121.638 121.223 -0.191 0.000 2.261 106 L HA -0.182 4.308 4.340 0.251 0.000 0.216 106 L C 2.278 179.116 176.870 -0.053 0.000 1.114 106 L CA 0.252 55.038 54.840 -0.089 0.000 0.777 106 L CB -0.346 41.662 42.059 -0.084 0.000 0.910 106 L HN 0.196 nan 8.230 nan 0.000 0.440 107 L N -0.009 121.160 121.223 -0.090 0.000 2.129 107 L HA -0.247 4.244 4.340 0.251 0.000 0.212 107 L C 2.373 179.301 176.870 0.097 0.000 1.087 107 L CA 1.651 56.497 54.840 0.011 0.000 0.757 107 L CB -0.340 41.743 42.059 0.040 0.000 0.896 107 L HN 0.165 nan 8.230 nan 0.000 0.434 108 L N -0.817 120.481 121.223 0.125 0.000 2.043 108 L HA -0.290 4.200 4.340 0.251 0.000 0.212 108 L C 2.182 179.109 176.870 0.095 0.000 1.075 108 L CA 1.867 56.801 54.840 0.156 0.000 0.752 108 L CB -0.639 41.524 42.059 0.172 0.000 0.891 108 L HN 0.317 nan 8.230 nan 0.000 0.432 109 K N -0.673 119.766 120.400 0.065 0.000 2.367 109 K HA 0.153 4.624 4.320 0.251 0.000 0.194 109 K C 1.490 178.123 176.600 0.054 0.000 1.027 109 K CA 0.295 56.614 56.287 0.054 0.000 1.075 109 K CB 0.427 32.955 32.500 0.046 0.000 0.845 109 K HN 0.280 nan 8.250 nan 0.000 0.529 110 L N -0.067 121.187 121.223 0.052 0.000 2.749 110 L HA 0.154 4.645 4.340 0.251 0.000 0.242 110 L C 1.744 178.643 176.870 0.048 0.000 1.103 110 L CA -0.109 54.761 54.840 0.051 0.000 0.906 110 L CB 0.149 42.231 42.059 0.039 0.000 1.228 110 L HN 0.024 nan 8.230 nan 0.000 0.517 111 I N 1.228 121.832 120.570 0.056 0.000 2.286 111 I HA -0.221 4.099 4.170 0.251 0.000 0.248 111 I C 2.519 178.658 176.117 0.036 0.000 1.115 111 I CA 1.694 63.025 61.300 0.053 0.000 1.392 111 I CB -0.131 37.913 38.000 0.075 0.000 1.065 111 I HN 0.164 nan 8.210 nan 0.000 0.418 112 A N 0.328 123.170 122.820 0.037 0.000 1.933 112 A HA -0.206 4.264 4.320 0.251 0.000 0.218 112 A C 2.121 179.719 177.584 0.023 0.000 1.175 112 A CA 1.936 53.989 52.037 0.027 0.000 0.628 112 A CB -0.875 18.142 19.000 0.029 0.000 0.814 112 A HN 0.588 nan 8.150 nan 0.000 0.444 113 N N -0.343 118.376 118.700 0.032 0.000 2.188 113 N HA -0.123 4.767 4.740 0.251 0.000 0.184 113 N C 1.649 177.175 175.510 0.027 0.000 1.018 113 N CA 1.435 54.506 53.050 0.034 0.000 0.858 113 N CB -0.339 38.179 38.487 0.052 0.000 0.989 113 N HN 0.397 nan 8.380 nan 0.000 0.426 114 L N 2.225 123.463 121.223 0.024 0.000 2.046 114 L HA -0.095 4.395 4.340 0.251 0.000 0.208 114 L C 1.915 178.782 176.870 -0.005 0.000 1.077 114 L CA 1.546 56.392 54.840 0.011 0.000 0.747 114 L CB -0.933 41.133 42.059 0.013 0.000 0.896 114 L HN 0.057 nan 8.230 nan 0.000 0.432 115 N N -0.680 118.017 118.700 -0.005 0.000 2.166 115 N HA -0.220 4.670 4.740 0.251 0.000 0.186 115 N C 1.786 177.285 175.510 -0.018 0.000 1.019 115 N CA 1.896 54.935 53.050 -0.019 0.000 0.856 115 N CB -0.156 38.322 38.487 -0.015 0.000 0.993 115 N HN 0.395 nan 8.380 nan 0.000 0.426 116 M N -0.536 119.061 119.600 -0.005 0.000 2.159 116 M HA -0.092 4.539 4.480 0.251 0.000 0.263 116 M C 1.813 178.108 176.300 -0.007 0.000 1.063 116 M CA 1.129 56.426 55.300 -0.004 0.000 1.110 116 M CB -0.175 32.428 32.600 0.006 0.000 1.374 116 M HN 0.133 nan 8.290 nan 0.000 0.411 117 L N -0.575 120.645 121.223 -0.005 0.000 2.156 117 L HA -0.155 4.336 4.340 0.251 0.000 0.208 117 L C 2.319 179.172 176.870 -0.027 0.000 1.095 117 L CA 0.339 55.174 54.840 -0.008 0.000 0.770 117 L CB -0.573 41.488 42.059 0.003 0.000 0.914 117 L HN 0.246 nan 8.230 nan 0.000 0.439 118 L N 0.039 121.238 121.223 -0.040 0.000 2.187 118 L HA -0.167 4.324 4.340 0.251 0.000 0.213 118 L C 2.143 178.978 176.870 -0.059 0.000 1.100 118 L CA 1.755 56.556 54.840 -0.064 0.000 0.765 118 L CB -0.372 41.638 42.059 -0.082 0.000 0.904 118 L HN 0.124 nan 8.230 nan 0.000 0.437 119 R N -0.583 119.891 120.500 -0.043 0.000 2.466 119 R HA 0.108 4.598 4.340 0.251 0.000 0.279 119 R C 0.079 176.363 176.300 -0.027 0.000 0.976 119 R CA -0.226 55.852 56.100 -0.036 0.000 1.081 119 R CB -0.215 30.068 30.300 -0.029 0.000 1.215 119 R HN 0.344 nan 8.270 nan 0.000 0.546 120 D N 1.351 121.735 120.400 -0.026 0.000 2.406 120 D HA -0.126 4.664 4.640 0.251 0.000 0.234 120 D C 1.391 177.680 176.300 -0.019 0.000 1.196 120 D CA 0.378 54.367 54.000 -0.018 0.000 0.881 120 D CB 0.853 41.643 40.800 -0.016 0.000 1.205 120 D HN 0.172 nan 8.370 nan 0.000 0.453 121 E N 2.284 122.476 120.200 -0.012 0.000 2.371 121 E HA -0.173 4.327 4.350 0.251 0.000 0.194 121 E C -0.163 176.429 176.600 -0.013 0.000 1.012 121 E CA 0.275 56.668 56.400 -0.012 0.000 0.860 121 E CB -0.078 29.617 29.700 -0.007 0.000 0.811 121 E HN 0.408 nan 8.360 nan 0.000 0.502 122 N N 1.466 120.158 118.700 -0.013 0.000 2.426 122 N HA 0.039 4.929 4.740 0.251 0.000 0.275 122 N C 1.332 176.826 175.510 -0.028 0.000 1.019 122 N CA 0.230 53.271 53.050 -0.015 0.000 0.941 122 N CB 2.115 40.598 38.487 -0.008 0.000 1.123 122 N HN 0.008 nan 8.380 nan 0.000 0.486 123 V N 1.925 121.821 119.914 -0.031 0.000 2.759 123 V HA -0.089 4.182 4.120 0.251 0.000 0.256 123 V C 1.487 177.536 176.094 -0.075 0.000 1.080 123 V CA 1.188 63.458 62.300 -0.050 0.000 1.101 123 V CB -0.435 31.365 31.823 -0.038 0.000 0.698 123 V HN 0.585 nan 8.190 nan 0.000 0.477 124 N N 0.885 119.552 118.700 -0.056 0.000 2.270 124 N HA -0.022 4.869 4.740 0.251 0.000 0.181 124 N C 1.820 177.290 175.510 -0.067 0.000 1.016 124 N CA 1.592 54.603 53.050 -0.066 0.000 0.870 124 N CB -0.031 38.437 38.487 -0.031 0.000 0.979 124 N HN 0.523 nan 8.380 nan 0.000 0.431 125 V N 1.077 120.964 119.914 -0.044 0.000 2.358 125 V HA -0.138 4.132 4.120 0.251 0.000 0.246 125 V C 2.515 178.573 176.094 -0.060 0.000 1.047 125 V CA 1.005 63.284 62.300 -0.035 0.000 1.035 125 V CB -0.480 31.334 31.823 -0.014 0.000 0.658 125 V HN 0.010 nan 8.190 nan 0.000 0.452 126 V N -0.013 119.856 119.914 -0.075 0.000 2.287 126 V HA -0.331 3.939 4.120 0.251 0.000 0.248 126 V C 2.453 178.463 176.094 -0.140 0.000 1.053 126 V CA 2.256 64.499 62.300 -0.094 0.000 1.027 126 V CB -0.789 30.981 31.823 -0.088 0.000 0.646 126 V HN 0.528 nan 8.190 nan 0.000 0.447 127 K N 0.094 120.366 120.400 -0.213 0.000 2.063 127 K HA -0.265 4.206 4.320 0.251 0.000 0.208 127 K C 2.254 178.708 176.600 -0.243 0.000 1.048 127 K CA 1.830 57.868 56.287 -0.414 0.000 0.928 127 K CB -0.248 31.828 32.500 -0.707 0.000 0.713 127 K HN 0.271 nan 8.250 nan 0.000 0.442 128 K N 1.231 121.549 120.400 -0.137 0.000 2.097 128 K HA -0.074 4.397 4.320 0.251 0.000 0.205 128 K C 1.827 178.409 176.600 -0.029 0.000 1.050 128 K CA 1.498 57.757 56.287 -0.047 0.000 0.938 128 K CB -0.328 32.157 32.500 -0.025 0.000 0.718 128 K HN 0.127 nan 8.250 nan 0.000 0.442 129 A N 0.708 123.498 122.820 -0.050 0.000 1.902 129 A HA -0.083 4.387 4.320 0.251 0.000 0.217 129 A C 2.232 179.780 177.584 -0.061 0.000 1.181 129 A CA 1.677 53.685 52.037 -0.047 0.000 0.623 129 A CB -0.661 18.304 19.000 -0.059 0.000 0.818 129 A HN 0.355 nan 8.150 nan 0.000 0.443 130 I N -0.242 120.279 120.570 -0.082 0.000 2.179 130 I HA -0.282 4.039 4.170 0.251 0.000 0.242 130 I C 2.371 178.511 176.117 0.038 0.000 1.088 130 I CA 1.156 62.404 61.300 -0.087 0.000 1.357 130 I CB -0.410 37.553 38.000 -0.061 0.000 1.051 130 I HN 0.297 nan 8.210 nan 0.000 0.409 131 L N 0.009 121.285 121.223 0.089 0.000 2.043 131 L HA -0.271 4.219 4.340 0.251 0.000 0.212 131 L C 2.625 179.557 176.870 0.103 0.000 1.075 131 L CA 1.783 56.699 54.840 0.126 0.000 0.752 131 L CB -1.025 41.106 42.059 0.120 0.000 0.891 131 L HN 0.292 nan 8.230 nan 0.000 0.432 132 T N -0.924 113.667 114.554 0.062 0.000 2.812 132 T HA -0.124 4.376 4.350 0.251 0.000 0.264 132 T C 1.991 176.745 174.700 0.091 0.000 1.042 132 T CA 0.986 63.120 62.100 0.055 0.000 1.140 132 T CB -0.061 68.819 68.868 0.019 0.000 0.870 132 T HN 0.120 nan 8.240 nan 0.000 0.445 133 M N 1.362 121.010 119.600 0.079 0.000 2.149 133 M HA -0.088 4.542 4.480 0.251 0.000 0.261 133 M C 2.430 178.955 176.300 0.375 0.000 1.064 133 M CA 1.464 56.853 55.300 0.148 0.000 1.102 133 M CB -1.647 30.905 32.600 -0.080 0.000 1.369 133 M HN 0.236 nan 8.290 nan 0.000 0.408 134 T N 0.281 115.069 114.554 0.390 0.000 2.803 134 T HA -0.151 4.349 4.350 0.251 0.000 0.269 134 T C 1.853 176.689 174.700 0.227 0.000 1.052 134 T CA 1.028 63.358 62.100 0.383 0.000 1.136 134 T CB 0.002 69.033 68.868 0.272 0.000 0.864 134 T HN 0.346 nan 8.240 nan 0.000 0.467 135 Q N 0.227 120.138 119.800 0.185 0.000 2.165 135 Q HA 0.262 4.752 4.340 0.251 0.000 0.197 135 Q C 2.408 178.501 176.000 0.154 0.000 0.952 135 Q CA 0.711 56.595 55.803 0.135 0.000 0.848 135 Q CB -0.343 28.447 28.738 0.087 0.000 0.931 135 Q HN 0.450 nan 8.270 nan 0.000 0.470 136 L N -0.502 120.825 121.223 0.174 0.000 2.270 136 L HA -0.070 4.420 4.340 0.251 0.000 0.210 136 L C 2.281 179.290 176.870 0.232 0.000 1.104 136 L CA 0.528 55.465 54.840 0.162 0.000 0.804 136 L CB -0.390 41.743 42.059 0.122 0.000 0.937 136 L HN 0.162 nan 8.230 nan 0.000 0.450 137 Y N 2.154 122.577 120.300 0.206 0.000 2.081 137 Y HA -0.354 4.354 4.550 0.263 0.000 0.280 137 Y C 2.688 178.739 175.900 0.252 0.000 1.163 137 Y CA 2.244 60.496 58.100 0.255 0.000 1.135 137 Y CB -0.064 38.562 38.460 0.278 0.000 0.970 137 Y HN 0.136 nan 8.280 nan 0.000 0.498 138 K N -0.953 119.659 120.400 0.352 0.000 2.211 138 K HA -0.076 4.395 4.320 0.251 0.000 0.203 138 K C 1.664 178.335 176.600 0.119 0.000 1.050 138 K CA 1.672 58.099 56.287 0.234 0.000 0.945 138 K CB -0.701 31.929 32.500 0.217 0.000 0.732 138 K HN 0.319 nan 8.250 nan 0.000 0.451 139 V N 1.812 121.798 119.914 0.120 0.000 2.407 139 V HA -0.112 4.159 4.120 0.251 0.000 0.245 139 V C 2.730 178.906 176.094 0.136 0.000 1.041 139 V CA 1.642 64.000 62.300 0.097 0.000 1.040 139 V CB -0.593 31.268 31.823 0.063 0.000 0.671 139 V HN 0.468 nan 8.190 nan 0.000 0.455 140 A N 0.322 123.247 122.820 0.174 0.000 1.908 140 A HA -0.215 4.255 4.320 0.251 0.000 0.218 140 A C 2.185 179.849 177.584 0.134 0.000 1.181 140 A CA 2.199 54.420 52.037 0.306 0.000 0.627 140 A CB -0.599 18.633 19.000 0.388 0.000 0.818 140 A HN 0.447 nan 8.150 nan 0.000 0.445 141 L N -0.232 120.964 121.223 -0.045 0.000 2.017 141 L HA -0.195 4.296 4.340 0.251 0.000 0.208 141 L C 2.526 179.264 176.870 -0.219 0.000 1.073 141 L CA 2.699 57.324 54.840 -0.357 0.000 0.745 141 L CB -0.840 41.077 42.059 -0.238 0.000 0.894 141 L HN 0.606 nan 8.230 nan 0.000 0.432 142 Q N -1.660 118.116 119.800 -0.041 0.000 2.096 142 Q HA -0.294 4.197 4.340 0.251 0.000 0.204 142 Q C 2.114 178.152 176.000 0.063 0.000 0.982 142 Q CA 2.274 58.081 55.803 0.008 0.000 0.850 142 Q CB -0.556 28.216 28.738 0.058 0.000 0.901 142 Q HN 0.664 nan 8.270 nan 0.000 0.422 143 W N 0.672 121.914 121.300 -0.097 0.000 2.338 143 W HA -0.217 4.589 4.660 0.243 0.000 0.304 143 W C 1.720 178.174 176.519 -0.109 0.000 1.212 143 W CA 1.418 58.717 57.345 -0.076 0.000 1.264 143 W CB -0.328 29.104 29.460 -0.046 0.000 1.142 143 W HN 0.217 nan 8.180 nan 0.000 0.512 144 M N -0.200 119.197 119.600 -0.339 0.000 2.117 144 M HA -0.158 4.472 4.480 0.251 0.000 0.262 144 M C 1.950 178.032 176.300 -0.363 0.000 1.065 144 M CA 1.344 56.321 55.300 -0.538 0.000 1.114 144 M CB -1.832 30.285 32.600 -0.804 0.000 1.361 144 M HN -0.103 nan 8.290 nan 0.000 0.408 145 V N 0.474 120.184 119.914 -0.340 0.000 2.626 145 V HA -0.197 4.074 4.120 0.251 0.000 0.252 145 V C 2.269 178.376 176.094 0.021 0.000 1.067 145 V CA 1.301 63.425 62.300 -0.293 0.000 1.081 145 V CB -0.589 31.102 31.823 -0.221 0.000 0.686 145 V HN 0.396 nan 8.190 nan 0.000 0.468 146 K N -0.020 120.393 120.400 0.021 0.000 2.400 146 K HA 0.170 4.640 4.320 0.251 0.000 0.194 146 K C 0.784 177.417 176.600 0.056 0.000 1.033 146 K CA 0.134 56.463 56.287 0.070 0.000 1.021 146 K CB 0.234 32.791 32.500 0.096 0.000 0.808 146 K HN 0.426 nan 8.250 nan 0.000 0.505 147 S N 1.413 117.114 115.700 0.002 0.000 2.513 147 S HA 0.270 4.891 4.470 0.251 0.000 0.276 147 S C 0.967 175.542 174.600 -0.042 0.000 1.254 147 S CA -0.545 57.619 58.200 -0.060 0.000 1.053 147 S CB 1.507 64.565 63.200 -0.238 0.000 0.958 147 S HN 0.187 nan 8.310 nan 0.000 0.491 148 R N 1.252 121.695 120.500 -0.094 0.000 2.223 148 R HA 0.191 4.682 4.340 0.251 0.000 0.198 148 R C -0.334 175.867 176.300 -0.165 0.000 0.984 148 R CA 0.339 56.337 56.100 -0.171 0.000 1.018 148 R CB 0.106 30.335 30.300 -0.118 0.000 0.945 148 R HN 0.367 nan 8.270 nan 0.000 0.479 149 V N 2.820 122.656 119.914 -0.131 0.000 2.444 149 V HA 0.305 4.576 4.120 0.251 0.000 0.294 149 V C -0.577 175.412 176.094 -0.174 0.000 1.022 149 V CA -0.712 61.510 62.300 -0.131 0.000 0.850 149 V CB 2.345 34.114 31.823 -0.091 0.000 0.992 149 V HN 0.106 nan 8.190 nan 0.000 0.426 150 I N 4.520 124.951 120.570 -0.232 0.000 2.330 150 I HA 0.300 4.620 4.170 0.251 0.000 0.286 150 I C 0.896 176.854 176.117 -0.265 0.000 1.025 150 I CA 0.052 61.148 61.300 -0.340 0.000 1.197 150 I CB 1.613 39.235 38.000 -0.630 0.000 1.358 150 I HN 0.760 nan 8.210 nan 0.000 0.467 151 S N 4.288 119.871 115.700 -0.196 0.000 2.580 151 S HA 0.057 4.677 4.470 0.251 0.000 0.266 151 S C 1.170 175.700 174.600 -0.117 0.000 1.354 151 S CA -0.137 57.991 58.200 -0.119 0.000 1.008 151 S CB 1.423 64.586 63.200 -0.063 0.000 0.898 151 S HN 0.687 nan 8.310 nan 0.000 0.555 152 E N 0.586 120.746 120.200 -0.065 0.000 2.085 152 E HA -0.156 4.345 4.350 0.251 0.000 0.194 152 E C 1.782 178.372 176.600 -0.017 0.000 0.994 152 E CA 1.430 57.807 56.400 -0.038 0.000 0.801 152 E CB -0.264 29.428 29.700 -0.014 0.000 0.743 152 E HN 0.756 nan 8.360 nan 0.000 0.453 153 L N 0.263 121.485 121.223 -0.001 0.000 2.056 153 L HA -0.195 4.295 4.340 0.251 0.000 0.207 153 L C 2.806 179.701 176.870 0.041 0.000 1.078 153 L CA 1.279 56.140 54.840 0.035 0.000 0.749 153 L CB -0.322 41.773 42.059 0.060 0.000 0.901 153 L HN 0.244 nan 8.230 nan 0.000 0.433 154 Q N -0.027 119.761 119.800 -0.020 0.000 2.119 154 Q HA -0.261 4.230 4.340 0.251 0.000 0.201 154 Q C 2.115 178.068 176.000 -0.078 0.000 0.972 154 Q CA 1.655 57.393 55.803 -0.108 0.000 0.847 154 Q CB 0.095 28.636 28.738 -0.328 0.000 0.903 154 Q HN 0.464 nan 8.270 nan 0.000 0.433 155 E N -0.410 119.731 120.200 -0.099 0.000 2.051 155 E HA -0.204 4.297 4.350 0.251 0.000 0.192 155 E C 1.754 178.426 176.600 0.121 0.000 0.991 155 E CA 1.073 57.464 56.400 -0.015 0.000 0.799 155 E CB -0.159 29.484 29.700 -0.095 0.000 0.748 155 E HN 0.420 nan 8.360 nan 0.000 0.449 156 A N 0.746 123.611 122.820 0.075 0.000 1.969 156 A HA -0.168 4.302 4.320 0.251 0.000 0.218 156 A C 2.491 180.133 177.584 0.097 0.000 1.169 156 A CA 1.227 53.312 52.037 0.080 0.000 0.635 156 A CB -1.149 17.884 19.000 0.055 0.000 0.810 156 A HN 0.595 nan 8.150 nan 0.000 0.445 157 C N -1.142 118.235 119.300 0.128 0.000 2.436 157 C HA -0.145 4.466 4.460 0.251 0.000 0.277 157 C C 2.465 177.576 174.990 0.203 0.000 1.241 157 C CA 1.287 60.405 59.018 0.168 0.000 1.721 157 C CB -1.399 26.483 27.740 0.236 0.000 2.043 157 C HN 0.760 nan 8.230 nan 0.000 0.472 158 W N 1.380 122.711 121.300 0.052 0.000 2.338 158 W HA -0.125 4.680 4.660 0.242 0.000 0.304 158 W C 1.932 178.499 176.519 0.081 0.000 1.212 158 W CA 1.809 59.191 57.345 0.063 0.000 1.264 158 W CB -0.491 29.026 29.460 0.094 0.000 1.142 158 W HN 0.417 nan 8.180 nan 0.000 0.512 159 D N 0.212 120.622 120.400 0.017 0.000 2.123 159 D HA -0.261 4.529 4.640 0.251 0.000 0.196 159 D C 2.088 178.301 176.300 -0.145 0.000 0.992 159 D CA 1.953 55.900 54.000 -0.088 0.000 0.833 159 D CB -0.653 40.164 40.800 0.030 0.000 0.954 159 D HN 0.261 nan 8.370 nan 0.000 0.455 160 M N 0.094 119.648 119.600 -0.076 0.000 2.193 160 M HA -0.121 4.509 4.480 0.251 0.000 0.265 160 M C 2.035 178.270 176.300 -0.107 0.000 1.071 160 M CA 0.817 56.078 55.300 -0.065 0.000 1.140 160 M CB 0.134 32.730 32.600 -0.007 0.000 1.369 160 M HN -0.182 nan 8.290 nan 0.000 0.423 161 V N -0.080 119.753 119.914 -0.134 0.000 2.324 161 V HA -0.302 3.968 4.120 0.251 0.000 0.250 161 V C 2.507 178.455 176.094 -0.243 0.000 1.060 161 V CA 2.271 64.478 62.300 -0.156 0.000 1.042 161 V CB -1.021 30.703 31.823 -0.165 0.000 0.650 161 V HN 0.689 nan 8.190 nan 0.000 0.450 162 S N -0.379 115.013 115.700 -0.513 0.000 2.414 162 S HA -0.027 4.593 4.470 0.251 0.000 0.227 162 S C 2.035 176.526 174.600 -0.181 0.000 1.022 162 S CA 1.229 59.172 58.200 -0.427 0.000 0.958 162 S CB -0.154 62.570 63.200 -0.793 0.000 0.797 162 S HN 0.581 nan 8.310 nan 0.000 0.493 163 A N 1.464 124.190 122.820 -0.157 0.000 1.929 163 A HA 0.142 4.612 4.320 0.251 0.000 0.216 163 A C 2.220 179.754 177.584 -0.082 0.000 1.176 163 A CA 1.289 53.270 52.037 -0.094 0.000 0.628 163 A CB -0.624 18.332 19.000 -0.074 0.000 0.816 163 A HN 0.619 nan 8.150 nan 0.000 0.444 164 M N -0.361 119.188 119.600 -0.086 0.000 2.117 164 M HA -0.146 4.484 4.480 0.251 0.000 0.262 164 M C 2.505 178.724 176.300 -0.135 0.000 1.065 164 M CA 1.455 56.695 55.300 -0.101 0.000 1.114 164 M CB -0.396 32.152 32.600 -0.087 0.000 1.361 164 M HN 0.464 nan 8.290 nan 0.000 0.408 165 A N 0.487 123.282 122.820 -0.041 0.000 1.908 165 A HA -0.083 4.388 4.320 0.251 0.000 0.218 165 A C 2.357 179.952 177.584 0.019 0.000 1.181 165 A CA 1.982 54.053 52.037 0.057 0.000 0.627 165 A CB -1.586 17.539 19.000 0.209 0.000 0.818 165 A HN 0.555 nan 8.150 nan 0.000 0.445 166 G N -0.380 108.407 108.800 -0.022 0.000 2.422 166 G HA2 -0.214 3.896 3.960 0.251 0.000 0.218 166 G HA3 -0.214 3.896 3.960 0.251 0.000 0.218 166 G C 1.118 175.986 174.900 -0.054 0.000 1.146 166 G CA 1.152 46.232 45.100 -0.033 0.000 0.769 166 G HN 0.470 nan 8.290 nan 0.000 0.547 167 D N 0.537 120.889 120.400 -0.080 0.000 2.178 167 D HA -0.040 4.750 4.640 0.251 0.000 0.202 167 D C 2.497 178.725 176.300 -0.120 0.000 0.974 167 D CA 0.412 54.357 54.000 -0.092 0.000 0.841 167 D CB -0.016 40.727 40.800 -0.095 0.000 0.953 167 D HN 0.381 nan 8.370 nan 0.000 0.478 168 I N 0.579 121.036 120.570 -0.188 0.000 2.286 168 I HA -0.175 4.145 4.170 0.251 0.000 0.245 168 I C 2.296 178.353 176.117 -0.101 0.000 1.104 168 I CA 0.496 61.650 61.300 -0.242 0.000 1.397 168 I CB -0.084 37.532 38.000 -0.640 0.000 1.072 168 I HN -0.089 nan 8.210 nan 0.000 0.417 169 I N 0.721 121.277 120.570 -0.024 0.000 2.194 169 I HA -0.325 3.996 4.170 0.251 0.000 0.246 169 I C 2.395 178.480 176.117 -0.053 0.000 1.093 169 I CA 1.536 62.823 61.300 -0.021 0.000 1.355 169 I CB -0.362 37.627 38.000 -0.018 0.000 1.046 169 I HN 0.216 nan 8.210 nan 0.000 0.413 170 L N 0.068 121.259 121.223 -0.053 0.000 2.191 170 L HA -0.185 4.305 4.340 0.251 0.000 0.212 170 L C 2.300 179.142 176.870 -0.046 0.000 1.103 170 L CA 0.983 55.794 54.840 -0.047 0.000 0.769 170 L CB -0.401 41.630 42.059 -0.046 0.000 0.908 170 L HN 0.324 nan 8.230 nan 0.000 0.438 171 L N -0.399 120.788 121.223 -0.061 0.000 2.549 171 L HA -0.162 4.328 4.340 0.251 0.000 0.229 171 L C 2.254 179.096 176.870 -0.047 0.000 1.158 171 L CA 0.356 55.163 54.840 -0.055 0.000 0.842 171 L CB -0.273 41.742 42.059 -0.074 0.000 0.952 171 L HN 0.336 nan 8.230 nan 0.000 0.452 172 L N -0.382 120.797 121.223 -0.072 0.000 2.187 172 L HA -0.213 4.277 4.340 0.251 0.000 0.213 172 L C 0.862 177.789 176.870 0.096 0.000 1.100 172 L CA 1.014 55.800 54.840 -0.091 0.000 0.765 172 L CB -0.312 41.650 42.059 -0.163 0.000 0.904 172 L HN 0.274 nan 8.230 nan 0.000 0.437 173 D N -1.004 119.421 120.400 0.042 0.000 2.427 173 D HA 0.037 4.828 4.640 0.251 0.000 0.224 173 D C 0.688 177.002 176.300 0.023 0.000 1.157 173 D CA 0.077 54.097 54.000 0.033 0.000 0.828 173 D CB 0.234 41.028 40.800 -0.010 0.000 0.974 173 D HN -0.024 nan 8.370 nan 0.000 0.498 174 S N 0.073 115.789 115.700 0.027 0.000 2.579 174 S HA -0.029 4.592 4.470 0.251 0.000 0.275 174 S C 0.906 175.524 174.600 0.031 0.000 1.345 174 S CA -0.321 57.889 58.200 0.016 0.000 1.031 174 S CB 0.890 64.095 63.200 0.008 0.000 0.892 174 S HN -0.057 nan 8.310 nan 0.000 0.529 175 D N 1.515 121.927 120.400 0.020 0.000 2.349 175 D HA 0.076 4.867 4.640 0.251 0.000 0.224 175 D C 0.249 176.565 176.300 0.028 0.000 1.029 175 D CA 0.478 54.493 54.000 0.024 0.000 0.879 175 D CB -0.129 40.680 40.800 0.015 0.000 0.906 175 D HN 0.496 nan 8.370 nan 0.000 0.528 176 N N 0.904 119.620 118.700 0.027 0.000 2.426 176 N HA -0.023 4.868 4.740 0.251 0.000 0.275 176 N C 0.386 175.926 175.510 0.050 0.000 1.019 176 N CA -0.146 52.922 53.050 0.029 0.000 0.941 176 N CB 1.787 40.282 38.487 0.013 0.000 1.123 176 N HN -0.221 nan 8.380 nan 0.000 0.486 177 D N 3.075 123.509 120.400 0.057 0.000 2.097 177 D HA -0.069 4.721 4.640 0.251 0.000 0.195 177 D C 1.769 178.125 176.300 0.093 0.000 0.989 177 D CA 1.788 55.834 54.000 0.077 0.000 0.827 177 D CB -0.144 40.694 40.800 0.063 0.000 0.966 177 D HN 0.787 nan 8.370 nan 0.000 0.456 178 G N 0.008 108.860 108.800 0.087 0.000 2.422 178 G HA2 -0.175 3.935 3.960 0.251 0.000 0.218 178 G HA3 -0.175 3.935 3.960 0.251 0.000 0.218 178 G C 1.784 176.791 174.900 0.178 0.000 1.140 178 G CA 0.487 45.670 45.100 0.140 0.000 0.775 178 G HN 0.339 nan 8.290 nan 0.000 0.545 179 I N 0.111 120.722 120.570 0.069 0.000 2.226 179 I HA -0.149 4.171 4.170 0.251 0.000 0.245 179 I C 3.029 179.187 176.117 0.068 0.000 1.100 179 I CA 0.881 62.201 61.300 0.034 0.000 1.374 179 I CB -0.139 37.852 38.000 -0.015 0.000 1.057 179 I HN 0.080 nan 8.210 nan 0.000 0.413 180 R N -0.100 120.439 120.500 0.066 0.000 2.091 180 R HA -0.146 4.345 4.340 0.251 0.000 0.238 180 R C 2.311 178.608 176.300 -0.006 0.000 1.136 180 R CA 1.936 58.057 56.100 0.034 0.000 0.959 180 R CB -0.707 29.678 30.300 0.142 0.000 0.856 180 R HN 0.334 nan 8.270 nan 0.000 0.437 181 T N -0.105 114.489 114.554 0.066 0.000 2.708 181 T HA -0.148 4.352 4.350 0.251 0.000 0.266 181 T C 1.411 176.088 174.700 -0.037 0.000 1.037 181 T CA 1.626 63.736 62.100 0.015 0.000 1.146 181 T CB -0.260 68.629 68.868 0.034 0.000 0.865 181 T HN 0.388 nan 8.240 nan 0.000 0.435 182 H N 0.803 119.859 119.070 -0.023 0.000 2.389 182 H HA 0.270 4.965 4.556 0.231 0.000 0.299 182 H C 2.370 177.691 175.328 -0.012 0.000 1.081 182 H CA 1.085 57.126 56.048 -0.012 0.000 1.345 182 H CB -0.469 29.287 29.762 -0.011 0.000 1.393 182 H HN 0.370 nan 8.280 nan 0.000 0.520 183 A N 0.728 123.588 122.820 0.066 0.000 1.933 183 A HA -0.148 4.322 4.320 0.251 0.000 0.218 183 A C 2.331 179.891 177.584 -0.040 0.000 1.175 183 A CA 1.497 53.537 52.037 0.005 0.000 0.628 183 A CB -0.770 18.186 19.000 -0.072 0.000 0.814 183 A HN 0.367 nan 8.150 nan 0.000 0.444 184 I N -0.480 119.999 120.570 -0.152 0.000 2.163 184 I HA -0.279 4.041 4.170 0.251 0.000 0.243 184 I C 2.339 178.385 176.117 -0.118 0.000 1.085 184 I CA 1.401 62.572 61.300 -0.214 0.000 1.347 184 I CB -0.224 37.628 38.000 -0.247 0.000 1.044 184 I HN 0.153 nan 8.210 nan 0.000 0.408 185 K N 0.345 120.704 120.400 -0.069 0.000 2.097 185 K HA -0.170 4.300 4.320 0.251 0.000 0.206 185 K C 2.022 178.614 176.600 -0.015 0.000 1.049 185 K CA 1.477 57.735 56.287 -0.048 0.000 0.933 185 K CB -0.812 31.659 32.500 -0.049 0.000 0.717 185 K HN 0.276 nan 8.250 nan 0.000 0.442 186 F N 1.616 121.513 119.950 -0.088 0.000 2.134 186 F HA -0.187 4.336 4.527 -0.007 0.000 0.299 186 F C 1.953 177.673 175.800 -0.135 0.000 1.097 186 F CA 0.981 58.927 58.000 -0.090 0.000 1.264 186 F CB -0.240 38.712 39.000 -0.081 0.000 1.001 186 F HN -0.268 nan 8.300 nan 0.000 0.479 187 V N 0.889 120.714 119.914 -0.148 0.000 2.343 187 V HA -0.299 3.972 4.120 0.251 0.000 0.247 187 V C 2.423 178.343 176.094 -0.289 0.000 1.051 187 V CA 2.179 64.327 62.300 -0.254 0.000 1.036 187 V CB -0.844 30.891 31.823 -0.147 0.000 0.654 187 V HN 0.486 nan 8.190 nan 0.000 0.451 188 E N 0.619 120.692 120.200 -0.212 0.000 2.048 188 E HA -0.261 4.239 4.350 0.251 0.000 0.202 188 E C 2.274 178.755 176.600 -0.198 0.000 1.021 188 E CA 1.905 58.201 56.400 -0.174 0.000 0.825 188 E CB -0.599 29.031 29.700 -0.118 0.000 0.756 188 E HN 0.552 nan 8.360 nan 0.000 0.454 189 G N 1.169 109.825 108.800 -0.240 0.000 2.442 189 G HA2 -0.274 3.837 3.960 0.251 0.000 0.219 189 G HA3 -0.274 3.837 3.960 0.251 0.000 0.219 189 G C 1.530 176.244 174.900 -0.309 0.000 1.141 189 G CA 0.909 45.868 45.100 -0.236 0.000 0.763 189 G HN 0.305 nan 8.290 nan 0.000 0.554 190 L N 0.611 121.511 121.223 -0.537 0.000 2.017 190 L HA 0.044 4.534 4.340 0.251 0.000 0.208 190 L C 2.726 179.439 176.870 -0.262 0.000 1.073 190 L CA 1.399 55.920 54.840 -0.531 0.000 0.745 190 L CB -0.384 41.230 42.059 -0.741 0.000 0.894 190 L HN 0.263 nan 8.230 nan 0.000 0.432 191 I N -1.788 118.645 120.570 -0.229 0.000 2.226 191 I HA -0.285 4.035 4.170 0.251 0.000 0.245 191 I C 2.255 178.367 176.117 -0.008 0.000 1.100 191 I CA 1.072 62.286 61.300 -0.143 0.000 1.374 191 I CB -0.294 37.581 38.000 -0.208 0.000 1.057 191 I HN 0.063 nan 8.210 nan 0.000 0.413 192 V N 0.135 120.035 119.914 -0.023 0.000 2.453 192 V HA -0.239 4.031 4.120 0.251 0.000 0.247 192 V C 2.444 178.569 176.094 0.051 0.000 1.048 192 V CA 2.268 64.592 62.300 0.041 0.000 1.049 192 V CB -0.830 31.001 31.823 0.012 0.000 0.672 192 V HN 0.458 nan 8.190 nan 0.000 0.457 193 T N 0.646 115.212 114.554 0.020 0.000 2.746 193 T HA -0.057 4.444 4.350 0.251 0.000 0.267 193 T C 1.413 176.166 174.700 0.088 0.000 1.039 193 T CA 1.240 63.380 62.100 0.067 0.000 1.142 193 T CB -0.234 68.697 68.868 0.104 0.000 0.866 193 T HN 0.319 nan 8.240 nan 0.000 0.444 194 L N 2.107 123.379 121.223 0.082 0.000 2.737 194 L HA 0.292 4.783 4.340 0.251 0.000 0.236 194 L C 0.400 177.395 176.870 0.209 0.000 1.219 194 L CA -0.386 54.519 54.840 0.108 0.000 1.021 194 L CB -0.559 41.545 42.059 0.076 0.000 1.291 194 L HN 0.205 nan 8.230 nan 0.000 0.470 195 S N -1.086 114.747 115.700 0.221 0.000 2.595 195 S HA 0.699 5.319 4.470 0.251 0.000 0.281 195 S C -2.988 171.685 174.600 0.122 0.000 1.117 195 S CA -1.568 56.832 58.200 0.334 0.000 0.873 195 S CB 2.443 65.953 63.200 0.516 0.000 1.108 195 S HN -0.171 nan 8.310 nan 0.000 0.477 196 P HA 0.360 nan 4.420 nan 0.000 0.284 196 P C -0.785 176.511 177.300 -0.007 0.000 1.253 196 P CA -0.562 62.530 63.100 -0.014 0.000 0.800 196 P CB 0.589 32.250 31.700 -0.065 0.000 0.961 197 R N 2.275 122.780 120.500 0.009 0.000 2.623 197 R HA 0.303 4.793 4.340 0.251 0.000 0.271 197 R C 0.641 176.937 176.300 -0.006 0.000 1.043 197 R CA 0.369 56.473 56.100 0.008 0.000 1.083 197 R CB 0.097 30.406 30.300 0.015 0.000 0.974 197 R HN 0.533 nan 8.270 nan 0.000 0.436 198 M N 0.557 120.156 119.600 -0.003 0.000 2.821 198 M HA 0.315 4.945 4.480 0.251 0.000 0.304 198 M C 1.019 177.326 176.300 0.012 0.000 1.233 198 M CA -0.612 54.685 55.300 -0.004 0.000 0.851 198 M CB 1.754 34.346 32.600 -0.013 0.000 1.723 198 M HN 0.706 nan 8.290 nan 0.000 0.493 199 A N 0.353 123.178 122.820 0.009 0.000 1.978 199 A HA -0.150 4.320 4.320 0.251 0.000 0.220 199 A C 1.219 178.818 177.584 0.024 0.000 1.170 199 A CA 2.101 54.145 52.037 0.011 0.000 0.636 199 A CB -0.703 18.299 19.000 0.003 0.000 0.810 199 A HN 0.905 nan 8.150 nan 0.000 0.448 200 D N -0.608 119.821 120.400 0.049 0.000 2.358 200 D HA 0.118 4.909 4.640 0.251 0.000 0.224 200 D C -0.152 176.252 176.300 0.174 0.000 1.123 200 D CA -0.005 54.043 54.000 0.080 0.000 0.833 200 D CB -0.456 40.407 40.800 0.106 0.000 0.946 200 D HN 0.096 nan 8.370 nan 0.000 0.505 201 S N 0.863 116.635 115.700 0.119 0.000 2.516 201 S HA 0.029 4.650 4.470 0.251 0.000 0.282 201 S C 0.150 174.831 174.600 0.134 0.000 1.286 201 S CA -0.336 57.940 58.200 0.126 0.000 1.066 201 S CB 0.988 64.222 63.200 0.057 0.000 0.884 201 S HN 0.330 nan 8.310 nan 0.000 0.491 202 E N 3.059 123.373 120.200 0.191 0.000 2.316 202 E HA 0.210 4.711 4.350 0.251 0.000 0.275 202 E C -0.806 175.835 176.600 0.069 0.000 1.029 202 E CA -0.245 56.231 56.400 0.125 0.000 0.871 202 E CB 0.354 30.155 29.700 0.169 0.000 1.022 202 E HN 0.345 nan 8.360 nan 0.000 0.418 203 I N 6.543 127.137 120.570 0.040 0.000 2.439 203 I HA 0.270 4.591 4.170 0.251 0.000 0.283 203 I C -2.241 173.883 176.117 0.011 0.000 1.023 203 I CA -2.582 58.730 61.300 0.019 0.000 1.100 203 I CB 0.791 38.790 38.000 -0.002 0.000 1.238 203 I HN 0.464 nan 8.210 nan 0.000 0.445 204 P HA 0.234 nan 4.420 nan 0.000 0.265 204 P C 1.001 178.301 177.300 -0.000 0.000 1.193 204 P CA -0.216 62.892 63.100 0.013 0.000 0.765 204 P CB 1.021 32.733 31.700 0.018 0.000 0.823 205 R N 2.808 123.307 120.500 -0.002 0.000 2.105 205 R HA -0.178 4.313 4.340 0.251 0.000 0.239 205 R C 2.246 178.542 176.300 -0.008 0.000 1.135 205 R CA 1.461 57.552 56.100 -0.014 0.000 0.967 205 R CB -0.095 30.203 30.300 -0.005 0.000 0.861 205 R HN 0.544 nan 8.270 nan 0.000 0.442 206 R N 0.154 120.661 120.500 0.011 0.000 2.159 206 R HA -0.170 4.320 4.340 0.251 0.000 0.237 206 R C 0.979 177.297 176.300 0.029 0.000 1.131 206 R CA 1.566 57.682 56.100 0.027 0.000 0.982 206 R CB -0.223 30.094 30.300 0.029 0.000 0.868 206 R HN 0.297 nan 8.270 nan 0.000 0.453 207 Q N 0.289 120.096 119.800 0.012 0.000 2.220 207 Q HA 0.047 4.537 4.340 0.251 0.000 0.205 207 Q C 0.910 176.900 176.000 -0.017 0.000 0.865 207 Q CA -0.047 55.765 55.803 0.015 0.000 0.960 207 Q CB 0.868 29.617 28.738 0.018 0.000 1.097 207 Q HN 0.386 nan 8.270 nan 0.000 0.493 208 E N 0.541 120.693 120.200 -0.081 0.000 2.097 208 E HA -0.228 4.272 4.350 0.251 0.000 0.196 208 E C 0.631 177.062 176.600 -0.282 0.000 1.000 208 E CA 1.480 57.746 56.400 -0.224 0.000 0.804 208 E CB 0.137 29.603 29.700 -0.390 0.000 0.740 208 E HN 0.533 nan 8.360 nan 0.000 0.454 209 H N -0.484 118.601 119.070 0.025 0.000 2.549 209 H HA 0.172 4.877 4.556 0.248 0.000 0.279 209 H C -0.499 174.847 175.328 0.030 0.000 1.018 209 H CA -0.205 55.858 56.048 0.025 0.000 1.175 209 H CB 0.318 30.093 29.762 0.021 0.000 1.485 209 H HN 0.036 nan 8.280 nan 0.000 0.543 210 D N 1.107 121.569 120.400 0.103 0.000 2.443 210 D HA -0.006 4.785 4.640 0.251 0.000 0.239 210 D C 0.600 176.946 176.300 0.078 0.000 1.136 210 D CA -0.006 54.046 54.000 0.087 0.000 0.879 210 D CB 0.936 41.777 40.800 0.068 0.000 1.195 210 D HN 0.273 nan 8.370 nan 0.000 0.443 211 I N 1.342 121.959 120.570 0.079 0.000 2.813 211 I HA -0.024 4.296 4.170 0.251 0.000 0.287 211 I C 0.451 176.606 176.117 0.064 0.000 1.196 211 I CA 0.649 61.989 61.300 0.066 0.000 1.421 211 I CB 0.243 38.276 38.000 0.055 0.000 1.365 211 I HN 0.436 nan 8.210 nan 0.000 0.591 212 S N 5.694 121.425 115.700 0.052 0.000 2.685 212 S HA 0.320 4.940 4.470 0.251 0.000 0.282 212 S C 0.270 174.890 174.600 0.032 0.000 1.159 212 S CA -0.915 57.314 58.200 0.048 0.000 0.833 212 S CB 1.413 64.640 63.200 0.045 0.000 1.151 212 S HN 0.636 nan 8.310 nan 0.000 0.485 213 L N 1.779 123.007 121.223 0.008 0.000 2.042 213 L HA -0.098 4.392 4.340 0.251 0.000 0.210 213 L C 2.260 179.153 176.870 0.039 0.000 1.076 213 L CA 2.636 57.429 54.840 -0.079 0.000 0.749 213 L CB -0.968 40.976 42.059 -0.192 0.000 0.893 213 L HN 0.945 nan 8.230 nan 0.000 0.432 214 D N -0.969 119.477 120.400 0.075 0.000 2.265 214 D HA -0.269 4.522 4.640 0.251 0.000 0.208 214 D C 1.579 177.944 176.300 0.109 0.000 0.977 214 D CA 1.089 55.163 54.000 0.123 0.000 0.871 214 D CB -0.405 40.429 40.800 0.057 0.000 0.925 214 D HN 0.431 nan 8.370 nan 0.000 0.485 215 R N 0.045 120.594 120.500 0.082 0.000 2.356 215 R HA 0.313 4.804 4.340 0.251 0.000 0.234 215 R C 0.229 176.573 176.300 0.072 0.000 0.929 215 R CA -0.121 56.020 56.100 0.067 0.000 1.084 215 R CB 0.561 30.893 30.300 0.053 0.000 1.105 215 R HN 0.248 nan 8.270 nan 0.000 0.515 216 I N 2.788 123.428 120.570 0.116 0.000 2.330 216 I HA 0.269 4.589 4.170 0.251 0.000 0.289 216 I C -2.217 174.008 176.117 0.179 0.000 1.001 216 I CA -2.476 58.897 61.300 0.121 0.000 1.193 216 I CB 1.548 39.607 38.000 0.097 0.000 1.345 216 I HN -0.289 nan 8.210 nan 0.000 0.461 217 P HA 0.147 nan 4.420 nan 0.000 0.266 217 P C 0.251 177.604 177.300 0.089 0.000 1.195 217 P CA -0.149 63.001 63.100 0.084 0.000 0.768 217 P CB 0.629 32.386 31.700 0.094 0.000 0.838 218 R N 1.425 121.909 120.500 -0.027 0.000 2.299 218 R HA -0.019 4.472 4.340 0.251 0.000 0.197 218 R C 0.176 176.472 176.300 -0.007 0.000 0.971 218 R CA 0.958 57.001 56.100 -0.095 0.000 1.030 218 R CB -0.116 29.999 30.300 -0.307 0.000 0.932 218 R HN 0.598 nan 8.270 nan 0.000 0.477 219 D N -2.306 118.105 120.400 0.020 0.000 2.538 219 D HA -0.032 4.758 4.640 0.251 0.000 0.231 219 D C -0.255 176.073 176.300 0.046 0.000 1.229 219 D CA -0.530 53.484 54.000 0.024 0.000 0.828 219 D CB -0.486 40.309 40.800 -0.009 0.000 1.035 219 D HN 0.076 nan 8.370 nan 0.000 0.495 220 H N 2.029 121.102 119.070 0.006 0.000 3.125 220 H HA 0.035 4.744 4.556 0.255 0.000 0.310 220 H C -0.970 174.370 175.328 0.020 0.000 0.980 220 H CA -0.605 55.448 56.048 0.008 0.000 1.422 220 H CB 1.151 30.915 29.762 0.004 0.000 1.432 220 H HN -0.054 nan 8.280 nan 0.000 0.577 221 P HA -0.139 nan 4.420 nan 0.000 0.229 221 P C 0.422 177.825 177.300 0.172 0.000 1.160 221 P CA 1.149 64.251 63.100 0.004 0.000 0.777 221 P CB 0.263 31.921 31.700 -0.070 0.000 0.814 222 Y N 0.022 120.447 120.300 0.209 0.000 2.576 222 Y HA 0.277 4.977 4.550 0.249 0.000 0.282 222 Y C 0.952 176.931 175.900 0.132 0.000 1.139 222 Y CA -0.193 58.008 58.100 0.169 0.000 1.265 222 Y CB 0.227 38.750 38.460 0.106 0.000 1.376 222 Y HN -0.370 nan 8.280 nan 0.000 0.511 223 I N 3.892 124.476 120.570 0.023 0.000 2.322 223 I HA 0.151 4.472 4.170 0.251 0.000 0.292 223 I C -0.695 175.363 176.117 -0.098 0.000 1.060 223 I CA -0.058 61.056 61.300 -0.310 0.000 1.309 223 I CB 0.526 38.164 38.000 -0.602 0.000 1.415 223 I HN 0.348 nan 8.210 nan 0.000 0.492 224 Q N 5.404 125.168 119.800 -0.059 0.000 2.349 224 Q HA 0.103 4.594 4.340 0.251 0.000 0.254 224 Q C 0.681 176.743 176.000 0.104 0.000 0.980 224 Q CA -0.343 55.489 55.803 0.049 0.000 0.924 224 Q CB 1.197 29.959 28.738 0.040 0.000 1.209 224 Q HN 0.544 nan 8.270 nan 0.000 0.445 225 Y N 4.355 124.667 120.300 0.019 0.000 2.062 225 Y HA -0.455 4.249 4.550 0.257 0.000 0.276 225 Y C 1.445 177.409 175.900 0.105 0.000 1.189 225 Y CA 2.341 60.466 58.100 0.042 0.000 1.130 225 Y CB 0.195 38.662 38.460 0.012 0.000 0.959 225 Y HN 0.678 nan 8.280 nan 0.000 0.499 226 N N -0.352 118.561 118.700 0.355 0.000 2.166 226 N HA -0.172 4.719 4.740 0.251 0.000 0.186 226 N C 1.847 177.498 175.510 0.235 0.000 1.019 226 N CA 1.671 54.909 53.050 0.314 0.000 0.856 226 N CB -0.664 37.966 38.487 0.238 0.000 0.993 226 N HN 0.324 nan 8.380 nan 0.000 0.426 227 V N 1.226 121.231 119.914 0.152 0.000 2.453 227 V HA -0.077 4.194 4.120 0.251 0.000 0.247 227 V C 2.304 178.457 176.094 0.099 0.000 1.048 227 V CA 0.932 63.296 62.300 0.106 0.000 1.049 227 V CB -0.376 31.489 31.823 0.071 0.000 0.672 227 V HN 0.244 nan 8.190 nan 0.000 0.457 228 L N -0.964 120.317 121.223 0.095 0.000 2.093 228 L HA -0.182 4.308 4.340 0.251 0.000 0.208 228 L C 2.392 179.329 176.870 0.111 0.000 1.085 228 L CA 1.859 56.753 54.840 0.090 0.000 0.755 228 L CB -0.510 41.578 42.059 0.047 0.000 0.904 228 L HN 0.581 nan 8.230 nan 0.000 0.435 229 W N 1.707 122.946 121.300 -0.102 0.000 2.333 229 W HA -0.304 4.505 4.660 0.248 0.000 0.316 229 W C 2.235 178.758 176.519 0.008 0.000 1.215 229 W CA 1.906 59.213 57.345 -0.064 0.000 1.278 229 W CB 0.017 29.437 29.460 -0.067 0.000 1.154 229 W HN 0.181 nan 8.180 nan 0.000 0.486 230 E N 0.783 120.951 120.200 -0.053 0.000 2.085 230 E HA -0.291 4.209 4.350 0.251 0.000 0.194 230 E C 1.882 178.376 176.600 -0.176 0.000 0.994 230 E CA 2.141 58.434 56.400 -0.180 0.000 0.801 230 E CB -0.398 29.285 29.700 -0.028 0.000 0.743 230 E HN 0.200 nan 8.360 nan 0.000 0.453 231 E N -0.948 119.202 120.200 -0.083 0.000 2.072 231 E HA -0.047 4.454 4.350 0.251 0.000 0.191 231 E C 1.931 178.458 176.600 -0.122 0.000 0.985 231 E CA 1.369 57.727 56.400 -0.070 0.000 0.801 231 E CB -0.740 28.964 29.700 0.006 0.000 0.750 231 E HN 0.331 nan 8.360 nan 0.000 0.452 232 G N 0.733 109.461 108.800 -0.120 0.000 2.446 232 G HA2 -0.309 3.802 3.960 0.251 0.000 0.217 232 G HA3 -0.309 3.802 3.960 0.251 0.000 0.217 232 G C 1.478 176.203 174.900 -0.292 0.000 1.168 232 G CA 1.010 46.018 45.100 -0.154 0.000 0.771 232 G HN 0.219 nan 8.290 nan 0.000 0.551 233 K N 0.513 120.661 120.400 -0.420 0.000 2.103 233 K HA -0.003 4.467 4.320 0.251 0.000 0.207 233 K C 2.939 179.345 176.600 -0.324 0.000 1.048 233 K CA 1.017 57.025 56.287 -0.465 0.000 0.930 233 K CB -0.209 31.953 32.500 -0.564 0.000 0.716 233 K HN 0.289 nan 8.250 nan 0.000 0.444 234 A N 1.465 124.139 122.820 -0.244 0.000 1.898 234 A HA -0.082 4.389 4.320 0.251 0.000 0.216 234 A C 2.375 179.858 177.584 -0.169 0.000 1.181 234 A CA 1.689 53.623 52.037 -0.172 0.000 0.620 234 A CB -0.635 18.290 19.000 -0.126 0.000 0.819 234 A HN 0.323 nan 8.150 nan 0.000 0.442 235 A N -0.317 122.392 122.820 -0.184 0.000 1.883 235 A HA -0.113 4.357 4.320 0.251 0.000 0.217 235 A C 2.144 179.598 177.584 -0.217 0.000 1.186 235 A CA 1.876 53.803 52.037 -0.183 0.000 0.624 235 A CB -0.697 18.182 19.000 -0.201 0.000 0.822 235 A HN 0.716 nan 8.150 nan 0.000 0.444 236 L N 0.242 121.285 121.223 -0.299 0.000 2.046 236 L HA -0.168 4.323 4.340 0.251 0.000 0.208 236 L C 2.204 178.925 176.870 -0.248 0.000 1.077 236 L CA 2.478 57.107 54.840 -0.351 0.000 0.747 236 L CB -0.742 40.947 42.059 -0.616 0.000 0.896 236 L HN 0.552 nan 8.230 nan 0.000 0.432 237 E N -1.082 118.989 120.200 -0.215 0.000 2.118 237 E HA -0.256 4.244 4.350 0.251 0.000 0.195 237 E C 2.125 178.672 176.600 -0.088 0.000 0.992 237 E CA 1.157 57.475 56.400 -0.137 0.000 0.804 237 E CB -0.175 29.454 29.700 -0.119 0.000 0.741 237 E HN 0.540 nan 8.360 nan 0.000 0.458 238 Q N 0.434 120.179 119.800 -0.092 0.000 2.084 238 Q HA -0.151 4.340 4.340 0.251 0.000 0.202 238 Q C 2.337 178.325 176.000 -0.021 0.000 0.978 238 Q CA 0.904 56.675 55.803 -0.053 0.000 0.844 238 Q CB -0.386 28.312 28.738 -0.067 0.000 0.898 238 Q HN 0.247 nan 8.270 nan 0.000 0.426 239 L N 0.310 121.491 121.223 -0.070 0.000 2.093 239 L HA -0.098 4.392 4.340 0.251 0.000 0.208 239 L C 2.093 178.988 176.870 0.042 0.000 1.085 239 L CA 1.307 56.120 54.840 -0.044 0.000 0.755 239 L CB -0.546 41.440 42.059 -0.122 0.000 0.904 239 L HN 0.130 nan 8.230 nan 0.000 0.435 240 L N -0.744 120.472 121.223 -0.013 0.000 2.046 240 L HA -0.214 4.276 4.340 0.251 0.000 0.208 240 L C 2.606 179.506 176.870 0.051 0.000 1.077 240 L CA 1.376 56.223 54.840 0.011 0.000 0.747 240 L CB -0.763 41.274 42.059 -0.037 0.000 0.896 240 L HN 0.202 nan 8.230 nan 0.000 0.432 241 K N -0.336 120.092 120.400 0.046 0.000 2.026 241 K HA -0.204 4.266 4.320 0.251 0.000 0.208 241 K C 2.152 178.810 176.600 0.097 0.000 1.048 241 K CA 1.627 57.947 56.287 0.055 0.000 0.929 241 K CB -0.446 32.074 32.500 0.033 0.000 0.713 241 K HN 0.112 nan 8.250 nan 0.000 0.439 242 F N 2.085 122.018 119.950 -0.029 0.000 2.065 242 F HA -0.288 4.404 4.527 0.274 0.000 0.298 242 F C 2.417 178.233 175.800 0.027 0.000 1.112 242 F CA 1.575 59.562 58.000 -0.020 0.000 1.212 242 F CB -0.186 38.787 39.000 -0.045 0.000 0.975 242 F HN -0.049 nan 8.300 nan 0.000 0.476 243 M N -0.320 119.397 119.600 0.197 0.000 2.144 243 M HA -0.227 4.404 4.480 0.251 0.000 0.260 243 M C 2.085 178.367 176.300 -0.029 0.000 1.067 243 M CA 1.511 56.861 55.300 0.084 0.000 1.095 243 M CB -0.666 32.005 32.600 0.118 0.000 1.365 243 M HN 0.158 nan 8.290 nan 0.000 0.406 244 V N -1.191 118.720 119.914 -0.006 0.000 2.951 244 V HA -0.138 4.133 4.120 0.251 0.000 0.255 244 V C 0.730 176.800 176.094 -0.041 0.000 1.088 244 V CA 0.457 62.747 62.300 -0.016 0.000 1.109 244 V CB -0.926 30.903 31.823 0.010 0.000 0.724 244 V HN 0.413 nan 8.190 nan 0.000 0.471 245 H N 2.821 121.789 119.070 -0.170 0.000 3.125 245 H HA 0.016 4.723 4.556 0.252 0.000 0.310 245 H C -1.250 173.974 175.328 -0.173 0.000 0.980 245 H CA -1.250 54.687 56.048 -0.184 0.000 1.422 245 H CB 0.998 30.599 29.762 -0.269 0.000 1.432 245 H HN 0.102 nan 8.280 nan 0.000 0.577 246 P HA -0.075 nan 4.420 nan 0.000 0.228 246 P C 0.259 177.320 177.300 -0.399 0.000 1.151 246 P CA 1.344 64.204 63.100 -0.401 0.000 0.770 246 P CB 0.323 31.828 31.700 -0.325 0.000 0.786 247 A N -0.228 122.238 122.820 -0.590 0.000 2.431 247 A HA 0.290 4.760 4.320 0.251 0.000 0.239 247 A C 1.091 178.632 177.584 -0.072 0.000 1.230 247 A CA -0.458 51.432 52.037 -0.244 0.000 0.928 247 A CB -0.733 18.185 19.000 -0.136 0.000 1.006 247 A HN 0.283 nan 8.150 nan 0.000 0.520 248 I N -1.098 119.407 120.570 -0.108 0.000 2.823 248 I HA 0.534 4.855 4.170 0.251 0.000 0.290 248 I C 0.514 176.583 176.117 -0.080 0.000 1.091 248 I CA -0.341 60.879 61.300 -0.134 0.000 1.365 248 I CB 1.127 38.878 38.000 -0.414 0.000 1.427 248 I HN 0.142 nan 8.210 nan 0.000 0.583 249 S N 3.014 118.697 115.700 -0.027 0.000 2.681 249 S HA 0.317 4.938 4.470 0.251 0.000 0.270 249 S C 0.889 175.492 174.600 0.005 0.000 1.209 249 S CA -0.181 58.018 58.200 -0.001 0.000 0.988 249 S CB 1.404 64.622 63.200 0.029 0.000 1.006 249 S HN 0.758 nan 8.310 nan 0.000 0.558 250 S N 0.306 116.011 115.700 0.009 0.000 2.368 250 S HA -0.075 4.545 4.470 0.251 0.000 0.224 250 S C 1.726 176.341 174.600 0.026 0.000 1.029 250 S CA 1.131 59.337 58.200 0.011 0.000 0.988 250 S CB -0.756 62.450 63.200 0.010 0.000 0.838 250 S HN 0.703 nan 8.310 nan 0.000 0.462 251 I N 2.414 123.006 120.570 0.037 0.000 2.315 251 I HA -0.137 4.183 4.170 0.251 0.000 0.248 251 I C 1.595 177.750 176.117 0.063 0.000 1.117 251 I CA 1.482 62.809 61.300 0.044 0.000 1.404 251 I CB -0.438 37.588 38.000 0.044 0.000 1.071 251 I HN 0.226 nan 8.210 nan 0.000 0.419 252 N N 0.113 118.873 118.700 0.101 0.000 2.084 252 N HA -0.199 4.692 4.740 0.251 0.000 0.190 252 N C 1.843 177.465 175.510 0.187 0.000 1.030 252 N CA 1.388 54.554 53.050 0.193 0.000 0.849 252 N CB -0.276 38.400 38.487 0.316 0.000 1.012 252 N HN 0.319 nan 8.380 nan 0.000 0.423 253 L N 1.391 122.670 121.223 0.094 0.000 2.017 253 L HA -0.144 4.347 4.340 0.251 0.000 0.208 253 L C 2.409 179.278 176.870 -0.002 0.000 1.073 253 L CA 1.873 56.735 54.840 0.037 0.000 0.745 253 L CB -1.200 40.847 42.059 -0.020 0.000 0.894 253 L HN 0.256 nan 8.230 nan 0.000 0.432 254 T N -5.349 109.206 114.554 0.002 0.000 2.951 254 T HA -0.104 4.397 4.350 0.251 0.000 0.268 254 T C 1.745 176.414 174.700 -0.052 0.000 1.073 254 T CA 1.430 63.520 62.100 -0.016 0.000 1.134 254 T CB -0.961 67.937 68.868 0.050 0.000 0.884 254 T HN 0.345 nan 8.240 nan 0.000 0.479 255 T N 2.050 116.598 114.554 -0.011 0.000 2.777 255 T HA 0.167 4.668 4.350 0.251 0.000 0.266 255 T C 2.493 177.158 174.700 -0.059 0.000 1.040 255 T CA 1.140 63.222 62.100 -0.029 0.000 1.141 255 T CB -0.727 68.131 68.868 -0.017 0.000 0.868 255 T HN 0.575 nan 8.240 nan 0.000 0.444 256 A N 1.341 124.154 122.820 -0.011 0.000 1.902 256 A HA 0.016 4.486 4.320 0.251 0.000 0.217 256 A C 2.307 179.858 177.584 -0.054 0.000 1.181 256 A CA 1.148 53.189 52.037 0.006 0.000 0.623 256 A CB -0.889 18.215 19.000 0.174 0.000 0.818 256 A HN 0.455 nan 8.150 nan 0.000 0.443 257 L N -0.719 120.412 121.223 -0.154 0.000 2.012 257 L HA -0.192 4.298 4.340 0.251 0.000 0.210 257 L C 2.869 179.481 176.870 -0.430 0.000 1.073 257 L CA 1.380 56.036 54.840 -0.306 0.000 0.748 257 L CB -1.007 40.743 42.059 -0.514 0.000 0.891 257 L HN 0.512 nan 8.230 nan 0.000 0.431 258 G N -1.126 107.309 108.800 -0.608 0.000 2.418 258 G HA2 -0.241 3.869 3.960 0.251 0.000 0.217 258 G HA3 -0.241 3.869 3.960 0.251 0.000 0.217 258 G C 1.745 176.606 174.900 -0.064 0.000 1.158 258 G CA 0.938 45.867 45.100 -0.285 0.000 0.771 258 G HN 0.333 nan 8.290 nan 0.000 0.545 259 S N 0.433 116.089 115.700 -0.073 0.000 2.348 259 S HA -0.039 4.582 4.470 0.251 0.000 0.221 259 S C 2.331 176.912 174.600 -0.032 0.000 1.033 259 S CA 0.990 59.160 58.200 -0.049 0.000 1.010 259 S CB -0.334 62.823 63.200 -0.072 0.000 0.891 259 S HN 0.316 nan 8.310 nan 0.000 0.442 260 L N 1.053 122.268 121.223 -0.014 0.000 2.079 260 L HA -0.190 4.301 4.340 0.251 0.000 0.210 260 L C 2.759 179.624 176.870 -0.008 0.000 1.081 260 L CA 1.270 56.112 54.840 0.003 0.000 0.752 260 L CB -0.745 41.373 42.059 0.099 0.000 0.896 260 L HN 0.335 nan 8.230 nan 0.000 0.433 261 A N 0.169 123.019 122.820 0.051 0.000 1.898 261 A HA -0.194 4.276 4.320 0.251 0.000 0.216 261 A C 2.051 179.654 177.584 0.033 0.000 1.181 261 A CA 1.761 53.834 52.037 0.061 0.000 0.620 261 A CB -0.507 18.616 19.000 0.206 0.000 0.819 261 A HN 0.415 nan 8.150 nan 0.000 0.442 262 N N 0.243 118.965 118.700 0.037 0.000 2.120 262 N HA -0.114 4.776 4.740 0.251 0.000 0.188 262 N C 1.617 177.133 175.510 0.009 0.000 1.024 262 N CA 1.585 54.652 53.050 0.027 0.000 0.852 262 N CB -0.500 37.999 38.487 0.020 0.000 1.003 262 N HN 0.562 nan 8.380 nan 0.000 0.424 263 I N 1.103 121.672 120.570 -0.001 0.000 2.179 263 I HA -0.253 4.068 4.170 0.251 0.000 0.242 263 I C 2.254 178.391 176.117 0.034 0.000 1.088 263 I CA 1.168 62.480 61.300 0.021 0.000 1.357 263 I CB -0.287 37.707 38.000 -0.010 0.000 1.051 263 I HN 0.071 nan 8.210 nan 0.000 0.409 264 A N 0.553 123.359 122.820 -0.024 0.000 1.972 264 A HA -0.194 4.277 4.320 0.251 0.000 0.219 264 A C 2.375 179.844 177.584 -0.192 0.000 1.169 264 A CA 1.552 53.538 52.037 -0.085 0.000 0.635 264 A CB -0.498 18.413 19.000 -0.148 0.000 0.810 264 A HN 0.358 nan 8.150 nan 0.000 0.446 265 R N -1.173 119.230 120.500 -0.162 0.000 2.127 265 R HA 0.017 4.507 4.340 0.251 0.000 0.217 265 R C 2.230 178.461 176.300 -0.115 0.000 1.074 265 R CA 1.123 57.067 56.100 -0.260 0.000 0.991 265 R CB -0.147 30.155 30.300 0.004 0.000 0.895 265 R HN 0.642 nan 8.270 nan 0.000 0.450 266 Q N -0.179 119.607 119.800 -0.024 0.000 2.269 266 Q HA 0.066 4.556 4.340 0.251 0.000 0.201 266 Q C 0.171 176.182 176.000 0.018 0.000 0.946 266 Q CA 0.762 56.579 55.803 0.023 0.000 0.877 266 Q CB 0.616 29.375 28.738 0.035 0.000 0.963 266 Q HN -0.051 nan 8.270 nan 0.000 0.472 267 R N 0.017 120.522 120.500 0.008 0.000 2.644 267 R HA 0.206 4.697 4.340 0.251 0.000 0.271 267 R C -2.418 173.843 176.300 -0.064 0.000 1.687 267 R CA -1.583 54.519 56.100 0.003 0.000 1.655 267 R CB 0.830 31.214 30.300 0.140 0.000 1.285 267 R HN 0.034 nan 8.270 nan 0.000 0.643 268 P HA -0.132 nan 4.420 nan 0.000 0.225 268 P C 1.667 178.931 177.300 -0.060 0.000 1.148 268 P CA 0.807 63.846 63.100 -0.101 0.000 0.779 268 P CB 0.106 31.766 31.700 -0.067 0.000 0.780 269 M N -3.404 116.104 119.600 -0.153 0.000 2.358 269 M HA -0.076 4.555 4.480 0.251 0.000 0.264 269 M C 0.654 176.837 176.300 -0.195 0.000 1.064 269 M CA 1.999 57.182 55.300 -0.195 0.000 1.093 269 M CB -1.477 30.935 32.600 -0.314 0.000 1.401 269 M HN -0.128 nan 8.290 nan 0.000 0.440 270 F N 0.290 120.243 119.950 0.005 0.000 2.765 270 F HA 0.294 4.971 4.527 0.250 0.000 0.302 270 F C 2.268 177.973 175.800 -0.157 0.000 1.111 270 F CA 0.015 57.981 58.000 -0.057 0.000 1.359 270 F CB -0.808 38.156 39.000 -0.060 0.000 1.097 270 F HN 0.157 nan 8.300 nan 0.000 0.577 271 M N -0.493 119.076 119.600 -0.052 0.000 2.082 271 M HA -0.282 4.349 4.480 0.251 0.000 0.258 271 M C 2.668 178.652 176.300 -0.526 0.000 1.069 271 M CA 1.958 57.100 55.300 -0.263 0.000 1.102 271 M CB -0.223 32.233 32.600 -0.240 0.000 1.336 271 M HN 0.182 nan 8.290 nan 0.000 0.404 272 S N 0.079 115.379 115.700 -0.666 0.000 2.359 272 S HA -0.244 4.376 4.470 0.251 0.000 0.223 272 S C 1.489 175.896 174.600 -0.321 0.000 1.039 272 S CA 2.241 60.021 58.200 -0.700 0.000 1.042 272 S CB -0.344 62.699 63.200 -0.261 0.000 0.915 272 S HN 0.635 nan 8.310 nan 0.000 0.439 273 E N 0.331 120.442 120.200 -0.149 0.000 2.153 273 E HA -0.039 4.462 4.350 0.251 0.000 0.194 273 E C 2.121 178.643 176.600 -0.130 0.000 0.988 273 E CA 1.129 57.477 56.400 -0.087 0.000 0.811 273 E CB -0.344 29.342 29.700 -0.023 0.000 0.746 273 E HN 0.404 nan 8.360 nan 0.000 0.466 274 V N 0.970 120.771 119.914 -0.189 0.000 2.358 274 V HA -0.213 4.058 4.120 0.251 0.000 0.246 274 V C 2.022 177.883 176.094 -0.387 0.000 1.047 274 V CA 1.123 63.267 62.300 -0.261 0.000 1.035 274 V CB -0.352 31.290 31.823 -0.301 0.000 0.658 274 V HN 0.267 nan 8.190 nan 0.000 0.452 275 I N 0.079 120.413 120.570 -0.395 0.000 2.163 275 I HA -0.252 4.069 4.170 0.251 0.000 0.243 275 I C 2.559 178.602 176.117 -0.124 0.000 1.085 275 I CA 1.727 62.835 61.300 -0.321 0.000 1.347 275 I CB -1.403 36.419 38.000 -0.298 0.000 1.044 275 I HN 0.371 nan 8.210 nan 0.000 0.408 276 Q N 1.237 120.972 119.800 -0.109 0.000 2.096 276 Q HA -0.130 4.360 4.340 0.251 0.000 0.204 276 Q C 2.242 178.260 176.000 0.031 0.000 0.982 276 Q CA 2.355 58.143 55.803 -0.024 0.000 0.850 276 Q CB -0.439 28.280 28.738 -0.030 0.000 0.901 276 Q HN 0.488 nan 8.270 nan 0.000 0.422 277 A N -0.873 121.969 122.820 0.036 0.000 1.902 277 A HA -0.168 4.303 4.320 0.251 0.000 0.217 277 A C 1.816 179.538 177.584 0.229 0.000 1.181 277 A CA 1.447 53.549 52.037 0.108 0.000 0.623 277 A CB -0.891 18.173 19.000 0.107 0.000 0.818 277 A HN 0.476 nan 8.150 nan 0.000 0.443 278 Y N 0.364 120.658 120.300 -0.010 0.000 2.181 278 Y HA -0.149 4.550 4.550 0.247 0.000 0.288 278 Y C 2.457 178.380 175.900 0.039 0.000 1.146 278 Y CA 0.947 59.053 58.100 0.010 0.000 1.164 278 Y CB -0.866 37.594 38.460 -0.001 0.000 0.982 278 Y HN 0.444 nan 8.280 nan 0.000 0.515 279 E N -0.680 119.639 120.200 0.198 0.000 2.070 279 E HA -0.210 4.290 4.350 0.251 0.000 0.197 279 E C 2.027 178.704 176.600 0.129 0.000 1.004 279 E CA 2.152 58.638 56.400 0.143 0.000 0.805 279 E CB -0.263 29.492 29.700 0.093 0.000 0.744 279 E HN 0.417 nan 8.360 nan 0.000 0.451 280 T N 1.531 116.143 114.554 0.097 0.000 2.821 280 T HA -0.123 4.378 4.350 0.251 0.000 0.267 280 T C 1.863 176.589 174.700 0.044 0.000 1.046 280 T CA 0.766 62.901 62.100 0.058 0.000 1.139 280 T CB -0.170 68.724 68.868 0.043 0.000 0.871 280 T HN 0.059 nan 8.240 nan 0.000 0.454 281 L N 0.696 121.954 121.223 0.059 0.000 2.056 281 L HA -0.045 4.445 4.340 0.251 0.000 0.207 281 L C 2.308 179.199 176.870 0.035 0.000 1.078 281 L CA 1.855 56.709 54.840 0.022 0.000 0.749 281 L CB -0.751 41.304 42.059 -0.006 0.000 0.901 281 L HN 0.354 nan 8.230 nan 0.000 0.433 282 H N -0.552 118.510 119.070 -0.013 0.000 2.389 282 H HA -0.074 4.632 4.556 0.250 0.000 0.299 282 H C 1.927 177.251 175.328 -0.007 0.000 1.081 282 H CA 1.222 57.264 56.048 -0.011 0.000 1.345 282 H CB 0.353 30.118 29.762 0.006 0.000 1.393 282 H HN 0.517 nan 8.280 nan 0.000 0.520 283 A N 0.577 123.367 122.820 -0.050 0.000 1.969 283 A HA -0.094 4.376 4.320 0.251 0.000 0.218 283 A C 0.879 178.400 177.584 -0.105 0.000 1.169 283 A CA 1.023 53.009 52.037 -0.085 0.000 0.635 283 A CB 0.038 19.033 19.000 -0.007 0.000 0.810 283 A HN 0.449 nan 8.150 nan 0.000 0.445 284 N N 0.734 119.385 118.700 -0.083 0.000 2.790 284 N HA 0.283 5.173 4.740 0.251 0.000 0.256 284 N C -1.505 173.954 175.510 -0.085 0.000 1.409 284 N CA -0.445 52.559 53.050 -0.077 0.000 0.799 284 N CB 1.145 39.599 38.487 -0.054 0.000 1.170 284 N HN 0.066 nan 8.380 nan 0.000 0.507 285 L N 2.330 123.490 121.223 -0.105 0.000 2.453 285 L HA 0.243 4.733 4.340 0.251 0.000 0.272 285 L C -1.800 175.017 176.870 -0.087 0.000 1.182 285 L CA -1.617 53.168 54.840 -0.092 0.000 0.858 285 L CB -0.359 41.641 42.059 -0.098 0.000 1.120 285 L HN 0.204 nan 8.230 nan 0.000 0.474 286 P HA 0.092 nan 4.420 nan 0.000 0.264 286 P C -2.001 175.246 177.300 -0.088 0.000 1.229 286 P CA -1.036 62.001 63.100 -0.105 0.000 0.780 286 P CB 0.084 31.717 31.700 -0.111 0.000 0.808 287 P HA -0.288 nan 4.420 nan 0.000 0.220 287 P C 1.553 178.818 177.300 -0.058 0.000 1.155 287 P CA 2.168 65.226 63.100 -0.070 0.000 0.880 287 P CB -0.583 31.074 31.700 -0.071 0.000 0.790 288 T N -3.548 110.969 114.554 -0.061 0.000 2.929 288 T HA -0.099 4.402 4.350 0.251 0.000 0.271 288 T C 1.394 176.070 174.700 -0.039 0.000 1.085 288 T CA 1.036 63.108 62.100 -0.047 0.000 1.125 288 T CB -0.988 67.852 68.868 -0.046 0.000 0.874 288 T HN 0.106 nan 8.240 nan 0.000 0.494 289 L N -0.064 121.132 121.223 -0.044 0.000 2.769 289 L HA 0.543 5.033 4.340 0.251 0.000 0.240 289 L C 2.270 179.120 176.870 -0.033 0.000 1.163 289 L CA 0.043 54.862 54.840 -0.035 0.000 0.962 289 L CB 0.042 42.079 42.059 -0.037 0.000 1.258 289 L HN 0.287 nan 8.230 nan 0.000 0.513 290 A N -0.775 122.022 122.820 -0.038 0.000 2.308 290 A HA 0.159 4.630 4.320 0.251 0.000 0.217 290 A C 1.723 179.289 177.584 -0.030 0.000 1.216 290 A CA 0.299 52.312 52.037 -0.039 0.000 0.864 290 A CB 0.123 19.091 19.000 -0.052 0.000 0.902 290 A HN 0.079 nan 8.150 nan 0.000 0.499 291 K N -0.799 119.587 120.400 -0.023 0.000 3.334 291 K HA 0.095 4.565 4.320 0.251 0.000 0.249 291 K C 2.177 178.770 176.600 -0.011 0.000 1.231 291 K CA 1.058 57.335 56.287 -0.017 0.000 1.266 291 K CB -0.980 31.510 32.500 -0.017 0.000 2.012 291 K HN 0.341 nan 8.250 nan 0.000 0.440 292 S N 1.661 117.355 115.700 -0.011 0.000 2.399 292 S HA -0.138 4.482 4.470 0.251 0.000 0.231 292 S C 1.550 176.146 174.600 -0.005 0.000 1.022 292 S CA 1.185 59.381 58.200 -0.007 0.000 0.983 292 S CB -0.081 63.115 63.200 -0.007 0.000 0.803 292 S HN 0.196 nan 8.310 nan 0.000 0.480 293 Q N 0.569 120.365 119.800 -0.007 0.000 2.403 293 Q HA 0.290 4.781 4.340 0.251 0.000 0.203 293 Q C 2.104 178.102 176.000 -0.003 0.000 0.932 293 Q CA 0.386 56.185 55.803 -0.006 0.000 0.945 293 Q CB -0.584 28.149 28.738 -0.009 0.000 1.045 293 Q HN 0.528 nan 8.270 nan 0.000 0.511 294 V N 0.158 120.071 119.914 -0.003 0.000 2.343 294 V HA -0.251 4.019 4.120 0.251 0.000 0.247 294 V C 1.933 178.036 176.094 0.016 0.000 1.051 294 V CA 2.040 64.342 62.300 0.004 0.000 1.036 294 V CB -0.199 31.624 31.823 0.000 0.000 0.654 294 V HN 0.281 nan 8.190 nan 0.000 0.451 295 S N 0.114 115.821 115.700 0.012 0.000 2.359 295 S HA -0.231 4.389 4.470 0.251 0.000 0.223 295 S C 2.133 176.740 174.600 0.011 0.000 1.039 295 S CA 2.031 60.239 58.200 0.013 0.000 1.042 295 S CB -0.469 62.736 63.200 0.009 0.000 0.915 295 S HN 0.722 nan 8.310 nan 0.000 0.439 296 S N 0.912 116.616 115.700 0.008 0.000 2.353 296 S HA -0.108 4.513 4.470 0.251 0.000 0.222 296 S C 2.049 176.654 174.600 0.010 0.000 1.035 296 S CA 1.420 59.624 58.200 0.008 0.000 1.025 296 S CB -0.525 62.678 63.200 0.006 0.000 0.902 296 S HN 0.352 nan 8.310 nan 0.000 0.440 297 V N 1.859 121.778 119.914 0.009 0.000 2.332 297 V HA -0.199 4.071 4.120 0.251 0.000 0.248 297 V C 2.450 178.552 176.094 0.014 0.000 1.055 297 V CA 1.717 64.022 62.300 0.008 0.000 1.038 297 V CB -0.666 31.159 31.823 0.003 0.000 0.651 297 V HN 0.368 nan 8.190 nan 0.000 0.450 298 R N -0.067 120.450 120.500 0.029 0.000 2.075 298 R HA -0.143 4.347 4.340 0.251 0.000 0.232 298 R C 2.511 178.811 176.300 -0.001 0.000 1.126 298 R CA 1.435 57.550 56.100 0.025 0.000 0.963 298 R CB -0.372 29.956 30.300 0.046 0.000 0.858 298 R HN 0.436 nan 8.270 nan 0.000 0.435 299 K N 0.906 121.307 120.400 0.002 0.000 2.063 299 K HA -0.191 4.280 4.320 0.251 0.000 0.208 299 K C 1.800 178.396 176.600 -0.007 0.000 1.048 299 K CA 1.440 57.724 56.287 -0.005 0.000 0.928 299 K CB -0.180 32.318 32.500 -0.004 0.000 0.713 299 K HN 0.191 nan 8.250 nan 0.000 0.442 300 N N 0.609 119.315 118.700 0.010 0.000 2.142 300 N HA -0.161 4.729 4.740 0.251 0.000 0.186 300 N C 1.913 177.475 175.510 0.088 0.000 1.023 300 N CA 0.744 53.824 53.050 0.049 0.000 0.852 300 N CB 0.004 38.539 38.487 0.081 0.000 0.998 300 N HN 0.087 nan 8.380 nan 0.000 0.424 301 L N 2.445 123.671 121.223 0.005 0.000 2.046 301 L HA -0.135 4.356 4.340 0.251 0.000 0.208 301 L C 2.400 179.276 176.870 0.009 0.000 1.077 301 L CA 1.666 56.465 54.840 -0.068 0.000 0.747 301 L CB -0.884 41.105 42.059 -0.117 0.000 0.896 301 L HN 0.129 nan 8.230 nan 0.000 0.432 302 K N -0.869 119.531 120.400 -0.001 0.000 2.057 302 K HA -0.151 4.320 4.320 0.251 0.000 0.206 302 K C 2.119 178.729 176.600 0.017 0.000 1.050 302 K CA 1.382 57.674 56.287 0.008 0.000 0.935 302 K CB -0.167 32.325 32.500 -0.014 0.000 0.715 302 K HN 0.346 nan 8.250 nan 0.000 0.439 303 L N 0.386 121.589 121.223 -0.033 0.000 2.046 303 L HA -0.196 4.295 4.340 0.251 0.000 0.208 303 L C 2.640 179.440 176.870 -0.116 0.000 1.077 303 L CA 1.131 55.906 54.840 -0.109 0.000 0.747 303 L CB -0.686 41.249 42.059 -0.206 0.000 0.896 303 L HN 0.378 nan 8.230 nan 0.000 0.432 304 H N -0.490 118.621 119.070 0.069 0.000 2.395 304 H HA -0.107 4.601 4.556 0.252 0.000 0.299 304 H C 2.374 177.834 175.328 0.221 0.000 1.070 304 H CA 1.149 57.283 56.048 0.143 0.000 1.356 304 H CB 0.018 29.875 29.762 0.159 0.000 1.401 304 H HN 0.295 nan 8.280 nan 0.000 0.524 305 L N 0.733 122.173 121.223 0.361 0.000 2.083 305 L HA -0.169 4.321 4.340 0.251 0.000 0.209 305 L C 2.335 179.284 176.870 0.131 0.000 1.083 305 L CA 0.840 55.845 54.840 0.276 0.000 0.752 305 L CB -0.258 41.949 42.059 0.247 0.000 0.899 305 L HN 0.201 nan 8.230 nan 0.000 0.433 306 L N -0.652 120.627 121.223 0.095 0.000 2.131 306 L HA -0.204 4.286 4.340 0.251 0.000 0.210 306 L C 2.784 179.691 176.870 0.062 0.000 1.092 306 L CA 1.419 56.294 54.840 0.058 0.000 0.759 306 L CB -0.465 41.611 42.059 0.029 0.000 0.903 306 L HN 0.399 nan 8.230 nan 0.000 0.435 307 S N -1.192 114.553 115.700 0.075 0.000 2.428 307 S HA -0.085 4.535 4.470 0.251 0.000 0.230 307 S C 1.838 176.496 174.600 0.096 0.000 1.014 307 S CA 0.826 59.073 58.200 0.078 0.000 0.957 307 S CB -0.461 62.788 63.200 0.082 0.000 0.784 307 S HN 0.168 nan 8.310 nan 0.000 0.499 308 V N 1.696 121.663 119.914 0.089 0.000 2.379 308 V HA -0.022 4.249 4.120 0.251 0.000 0.245 308 V C 2.448 178.597 176.094 0.091 0.000 1.044 308 V CA 1.453 63.788 62.300 0.059 0.000 1.036 308 V CB -0.870 30.934 31.823 -0.032 0.000 0.664 308 V HN 0.490 nan 8.190 nan 0.000 0.453 309 L N 0.950 122.221 121.223 0.080 0.000 2.079 309 L HA -0.172 4.319 4.340 0.251 0.000 0.210 309 L C 2.347 179.272 176.870 0.090 0.000 1.081 309 L CA 2.244 57.134 54.840 0.084 0.000 0.752 309 L CB -0.718 41.380 42.059 0.064 0.000 0.896 309 L HN 0.286 nan 8.230 nan 0.000 0.433 310 K N -0.872 119.578 120.400 0.084 0.000 2.283 310 K HA -0.178 4.293 4.320 0.251 0.000 0.202 310 K C 0.904 177.550 176.600 0.077 0.000 1.048 310 K CA 0.582 56.908 56.287 0.064 0.000 0.948 310 K CB -0.378 32.153 32.500 0.053 0.000 0.742 310 K HN 0.482 nan 8.250 nan 0.000 0.458 311 H N 1.069 120.158 119.070 0.033 0.000 2.722 311 H HA 0.047 4.753 4.556 0.251 0.000 0.328 311 H C -1.876 173.476 175.328 0.039 0.000 1.067 311 H CA -1.757 54.312 56.048 0.034 0.000 1.447 311 H CB 1.470 31.254 29.762 0.037 0.000 1.469 311 H HN 0.017 nan 8.280 nan 0.000 0.544 312 P HA -0.141 nan 4.420 nan 0.000 0.218 312 P C 1.057 178.438 177.300 0.135 0.000 1.148 312 P CA 1.489 64.582 63.100 -0.012 0.000 0.822 312 P CB 0.000 31.634 31.700 -0.111 0.000 0.784 313 A N 0.780 123.804 122.820 0.341 0.000 2.178 313 A HA -0.141 4.329 4.320 0.251 0.000 0.218 313 A C 2.388 180.128 177.584 0.260 0.000 1.157 313 A CA 1.781 53.982 52.037 0.274 0.000 0.689 313 A CB -1.469 17.705 19.000 0.290 0.000 0.787 313 A HN 0.396 nan 8.150 nan 0.000 0.465 314 S N -0.013 115.845 115.700 0.263 0.000 2.442 314 S HA -0.096 4.525 4.470 0.251 0.000 0.236 314 S C 1.731 176.438 174.600 0.179 0.000 1.007 314 S CA 1.243 59.596 58.200 0.255 0.000 0.965 314 S CB -0.705 62.602 63.200 0.178 0.000 0.773 314 S HN 0.510 nan 8.310 nan 0.000 0.504 315 L N 1.058 122.333 121.223 0.086 0.000 2.191 315 L HA -0.039 4.451 4.340 0.251 0.000 0.212 315 L C 2.939 179.768 176.870 -0.069 0.000 1.103 315 L CA 1.618 56.467 54.840 0.015 0.000 0.769 315 L CB -0.537 41.523 42.059 0.001 0.000 0.908 315 L HN 0.466 nan 8.230 nan 0.000 0.438 316 E N 0.131 120.226 120.200 -0.176 0.000 2.268 316 E HA -0.149 4.351 4.350 0.251 0.000 0.195 316 E C 0.840 177.041 176.600 -0.666 0.000 0.995 316 E CA 0.799 56.914 56.400 -0.474 0.000 0.836 316 E CB 0.210 29.487 29.700 -0.705 0.000 0.763 316 E HN 0.494 nan 8.360 nan 0.000 0.491 317 F N 0.043 120.000 119.950 0.012 0.000 2.708 317 F HA 0.210 4.889 4.527 0.253 0.000 0.300 317 F C 1.798 177.604 175.800 0.010 0.000 1.118 317 F CA -0.400 57.605 58.000 0.009 0.000 1.307 317 F CB 0.202 39.203 39.000 0.001 0.000 0.986 317 F HN -0.058 nan 8.300 nan 0.000 0.522 318 Q N 1.386 121.239 119.800 0.088 0.000 2.112 318 Q HA -0.248 4.243 4.340 0.251 0.000 0.206 318 Q C 2.336 178.376 176.000 0.068 0.000 0.987 318 Q CA 2.107 57.952 55.803 0.071 0.000 0.858 318 Q CB 0.012 28.768 28.738 0.031 0.000 0.905 318 Q HN 0.510 nan 8.270 nan 0.000 0.420 319 A N 0.500 123.355 122.820 0.058 0.000 1.873 319 A HA -0.233 4.238 4.320 0.251 0.000 0.215 319 A C 1.988 179.612 177.584 0.066 0.000 1.186 319 A CA 1.538 53.606 52.037 0.051 0.000 0.616 319 A CB -0.697 18.326 19.000 0.039 0.000 0.823 319 A HN 0.565 nan 8.150 nan 0.000 0.442 320 Q N -0.317 119.540 119.800 0.094 0.000 2.030 320 Q HA -0.170 4.321 4.340 0.251 0.000 0.204 320 Q C 2.045 178.092 176.000 0.079 0.000 0.986 320 Q CA 1.898 57.759 55.803 0.096 0.000 0.843 320 Q CB -0.270 28.550 28.738 0.137 0.000 0.904 320 Q HN 0.730 nan 8.270 nan 0.000 0.420 321 I N -0.043 120.582 120.570 0.092 0.000 2.127 321 I HA -0.305 4.016 4.170 0.251 0.000 0.241 321 I C 2.368 178.516 176.117 0.052 0.000 1.075 321 I CA 1.516 62.856 61.300 0.068 0.000 1.334 321 I CB -0.610 37.438 38.000 0.079 0.000 1.040 321 I HN 0.258 nan 8.210 nan 0.000 0.405 322 T N 0.173 114.757 114.554 0.051 0.000 2.684 322 T HA -0.181 4.320 4.350 0.251 0.000 0.267 322 T C 1.921 176.639 174.700 0.029 0.000 1.036 322 T CA 2.170 64.291 62.100 0.037 0.000 1.148 322 T CB -0.351 68.538 68.868 0.034 0.000 0.863 322 T HN 0.382 nan 8.240 nan 0.000 0.436 323 T N 2.376 116.951 114.554 0.035 0.000 2.684 323 T HA -0.017 4.483 4.350 0.251 0.000 0.267 323 T C 1.899 176.613 174.700 0.024 0.000 1.036 323 T CA 0.852 62.971 62.100 0.032 0.000 1.148 323 T CB -0.473 68.420 68.868 0.040 0.000 0.863 323 T HN 0.199 nan 8.240 nan 0.000 0.436 324 L N 0.385 121.623 121.223 0.025 0.000 2.046 324 L HA -0.058 4.432 4.340 0.251 0.000 0.208 324 L C 2.375 179.218 176.870 -0.045 0.000 1.077 324 L CA 1.381 56.220 54.840 -0.002 0.000 0.747 324 L CB -0.346 41.729 42.059 0.027 0.000 0.896 324 L HN 0.318 nan 8.230 nan 0.000 0.432 325 L N -1.272 119.945 121.223 -0.011 0.000 2.042 325 L HA -0.247 4.244 4.340 0.251 0.000 0.210 325 L C 2.485 179.339 176.870 -0.025 0.000 1.076 325 L CA 1.010 55.840 54.840 -0.017 0.000 0.749 325 L CB -0.580 41.485 42.059 0.009 0.000 0.893 325 L HN 0.093 nan 8.230 nan 0.000 0.432 326 V N -0.242 119.667 119.914 -0.009 0.000 2.287 326 V HA -0.317 3.953 4.120 0.251 0.000 0.248 326 V C 2.057 178.147 176.094 -0.006 0.000 1.053 326 V CA 2.038 64.337 62.300 -0.002 0.000 1.027 326 V CB -0.542 31.287 31.823 0.010 0.000 0.646 326 V HN 0.425 nan 8.190 nan 0.000 0.447 327 D N -0.056 120.337 120.400 -0.011 0.000 2.221 327 D HA -0.116 4.675 4.640 0.251 0.000 0.204 327 D C 1.859 178.133 176.300 -0.042 0.000 0.982 327 D CA 1.082 55.088 54.000 0.010 0.000 0.857 327 D CB -0.203 40.618 40.800 0.035 0.000 0.934 327 D HN 0.367 nan 8.370 nan 0.000 0.475 328 L N -0.948 120.175 121.223 -0.167 0.000 2.554 328 L HA 0.155 4.645 4.340 0.251 0.000 0.226 328 L C 1.382 178.224 176.870 -0.047 0.000 1.137 328 L CA 0.389 55.120 54.840 -0.182 0.000 0.863 328 L CB -0.076 41.854 42.059 -0.215 0.000 0.985 328 L HN 0.124 nan 8.230 nan 0.000 0.451 329 G N 0.236 109.023 108.800 -0.021 0.000 2.149 329 G HA2 -0.250 3.861 3.960 0.251 0.000 0.235 329 G HA3 -0.250 3.861 3.960 0.251 0.000 0.235 329 G C 0.244 175.141 174.900 -0.005 0.000 1.018 329 G CA 0.199 45.298 45.100 -0.002 0.000 0.728 329 G HN 0.256 nan 8.290 nan 0.000 0.508 330 T N 2.379 116.926 114.554 -0.012 0.000 2.853 330 T HA 0.423 4.923 4.350 0.251 0.000 0.298 330 T C -1.692 173.008 174.700 0.000 0.000 0.978 330 T CA -0.268 61.829 62.100 -0.006 0.000 1.152 330 T CB 1.258 70.123 68.868 -0.005 0.000 0.914 330 T HN 0.191 nan 8.240 nan 0.000 0.539 331 P HA 0.065 nan 4.420 nan 0.000 0.266 331 P C 0.999 178.302 177.300 0.005 0.000 1.195 331 P CA -0.274 62.828 63.100 0.003 0.000 0.768 331 P CB 0.537 32.238 31.700 0.003 0.000 0.838 332 Q N 2.990 122.794 119.800 0.006 0.000 2.118 332 Q HA -0.320 4.170 4.340 0.251 0.000 0.211 332 Q C 1.784 177.788 176.000 0.007 0.000 0.998 332 Q CA 2.509 58.316 55.803 0.007 0.000 0.872 332 Q CB -0.587 28.155 28.738 0.007 0.000 0.925 332 Q HN 0.554 nan 8.270 nan 0.000 0.414 333 A N 0.524 123.348 122.820 0.005 0.000 1.948 333 A HA -0.275 4.196 4.320 0.251 0.000 0.220 333 A C 1.857 179.444 177.584 0.005 0.000 1.177 333 A CA 1.892 53.932 52.037 0.005 0.000 0.636 333 A CB -0.700 18.302 19.000 0.004 0.000 0.815 333 A HN 0.658 nan 8.150 nan 0.000 0.449 334 E N -0.338 119.865 120.200 0.005 0.000 2.107 334 E HA -0.102 4.398 4.350 0.251 0.000 0.191 334 E C 1.843 178.448 176.600 0.009 0.000 0.982 334 E CA 0.943 57.346 56.400 0.005 0.000 0.809 334 E CB -0.197 29.504 29.700 0.003 0.000 0.756 334 E HN 0.694 nan 8.360 nan 0.000 0.459 335 I N 0.888 121.464 120.570 0.010 0.000 2.142 335 I HA -0.272 4.048 4.170 0.251 0.000 0.240 335 I C 2.599 178.725 176.117 0.015 0.000 1.078 335 I CA 1.092 62.401 61.300 0.015 0.000 1.343 335 I CB -0.491 37.518 38.000 0.015 0.000 1.046 335 I HN 0.169 nan 8.210 nan 0.000 0.405 336 A N 0.752 123.579 122.820 0.011 0.000 1.908 336 A HA -0.264 4.206 4.320 0.251 0.000 0.218 336 A C 2.465 180.054 177.584 0.009 0.000 1.181 336 A CA 1.887 53.930 52.037 0.010 0.000 0.627 336 A CB -0.736 18.269 19.000 0.008 0.000 0.818 336 A HN 0.364 nan 8.150 nan 0.000 0.445 337 R N -0.430 120.074 120.500 0.008 0.000 2.148 337 R HA -0.064 4.427 4.340 0.251 0.000 0.227 337 R C 1.090 177.395 176.300 0.009 0.000 1.103 337 R CA 1.466 57.570 56.100 0.007 0.000 0.983 337 R CB -0.172 30.131 30.300 0.005 0.000 0.874 337 R HN 0.585 nan 8.270 nan 0.000 0.451 338 N N -0.566 118.142 118.700 0.013 0.000 2.254 338 N HA 0.029 4.919 4.740 0.251 0.000 0.190 338 N C -0.130 175.393 175.510 0.022 0.000 1.107 338 N CA -0.011 53.049 53.050 0.018 0.000 0.869 338 N CB 0.404 38.904 38.487 0.021 0.000 0.983 338 N HN 0.126 nan 8.380 nan 0.000 0.487 339 M N 2.827 122.439 119.600 0.020 0.000 2.303 339 M HA 0.136 4.767 4.480 0.251 0.000 0.350 339 M C -2.124 174.185 176.300 0.015 0.000 1.518 339 M CA -0.879 54.434 55.300 0.022 0.000 1.070 339 M CB 0.147 32.758 32.600 0.018 0.000 1.910 339 M HN -0.110 nan 8.290 nan 0.000 0.458 340 P HA 0.135 nan 4.420 nan 0.000 0.274 340 P C -0.419 176.881 177.300 -0.000 0.000 1.231 340 P CA -0.410 62.692 63.100 0.004 0.000 0.790 340 P CB 0.647 32.348 31.700 0.002 0.000 0.951 341 S N 0.520 116.216 115.700 -0.007 0.000 2.580 341 S HA 0.119 4.739 4.470 0.251 0.000 0.274 341 S C 1.538 176.131 174.600 -0.011 0.000 1.329 341 S CA 0.077 58.273 58.200 -0.008 0.000 1.036 341 S CB -0.004 63.190 63.200 -0.010 0.000 0.919 341 S HN 0.497 nan 8.310 nan 0.000 0.515 342 S N 3.932 119.626 115.700 -0.010 0.000 2.474 342 S HA -0.124 4.496 4.470 0.251 0.000 0.235 342 S C 1.699 176.290 174.600 -0.015 0.000 0.997 342 S CA 1.101 59.293 58.200 -0.013 0.000 0.949 342 S CB -0.469 62.724 63.200 -0.013 0.000 0.766 342 S HN 0.859 nan 8.310 nan 0.000 0.517 343 K N 1.666 122.057 120.400 -0.015 0.000 2.160 343 K HA -0.189 4.281 4.320 0.251 0.000 0.206 343 K C 0.859 177.446 176.600 -0.022 0.000 1.047 343 K CA 1.928 58.205 56.287 -0.016 0.000 0.930 343 K CB -0.348 32.143 32.500 -0.014 0.000 0.720 343 K HN 0.329 nan 8.250 nan 0.000 0.450 344 D N -0.277 120.107 120.400 -0.027 0.000 2.363 344 D HA -0.057 4.734 4.640 0.251 0.000 0.226 344 D C 1.040 177.314 176.300 -0.044 0.000 1.020 344 D CA 0.679 54.655 54.000 -0.040 0.000 0.892 344 D CB 0.380 41.150 40.800 -0.050 0.000 0.900 344 D HN 0.223 nan 8.370 nan 0.000 0.531 345 T N 0.143 114.679 114.554 -0.030 0.000 3.067 345 T HA 0.038 4.539 4.350 0.251 0.000 0.257 345 T C 1.071 175.759 174.700 -0.019 0.000 1.105 345 T CA -0.119 61.967 62.100 -0.023 0.000 1.104 345 T CB 0.516 69.374 68.868 -0.016 0.000 0.925 345 T HN 0.092 nan 8.240 nan 0.000 0.498 346 R N 0.000 120.488 120.500 -0.020 0.000 2.786 346 R HA 0.000 4.490 4.340 0.251 0.000 0.208 346 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 346 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 346 R HN 0.000 nan 8.270 nan 0.000 0.535