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 3g10_1_A DATA FIRST_RESID 20 DATA SEQUENCE SPIRDVWSTN LQQEMNLIMS LIERYPVVSM DTEFPGVVAR PLGVFKSSDD DATA SEQUENCE YHYQTLRANV DSLKIIQIGL ALSDEEGNAP VEACTWQFNF TFNLQDDMYA DATA SEQUENCE PESIELLTKS GIDFKKHQEV GIEPADFAEL LIGSGLVLQE EVTWITFHSG DATA SEQUENCE YDFAYLLKAM TQIPLPAEYE EFYKILCIYF PKNYDIKYIM KSVLNNSKGL DATA SEQUENCE QDIADDLQIH RIGPQHQAGS DALLTARIFF EIRSRYFDGS IDSRMLNQLY DATA SEQUENCE GL 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.509 174.600 -0.152 0.000 1.055 20 S CA 0.000 58.135 58.200 -0.108 0.000 1.107 20 S CB 0.000 63.137 63.200 -0.105 0.000 0.593 21 P HA 0.378 nan 4.420 nan 0.000 0.230 21 P C -0.217 176.939 177.300 -0.239 0.000 1.168 21 P CA 0.449 63.444 63.100 -0.174 0.000 0.793 21 P CB 0.021 31.652 31.700 -0.115 0.000 0.851 22 I N 0.714 121.154 120.570 -0.216 0.000 2.354 22 I HA 0.268 0.532 4.170 -6.509 0.000 0.286 22 I C 0.215 176.160 176.117 -0.287 0.000 1.007 22 I CA -0.795 60.355 61.300 -0.251 0.000 1.167 22 I CB 1.500 39.402 38.000 -0.164 0.000 1.320 22 I HN -0.330 nan 8.210 nan 0.000 0.458 23 R N 4.399 124.631 120.500 -0.447 0.000 2.205 23 R HA 0.285 0.720 4.340 -6.509 0.000 0.342 23 R C -0.953 175.158 176.300 -0.315 0.000 1.058 23 R CA -0.739 55.117 56.100 -0.406 0.000 0.904 23 R CB 0.569 30.498 30.300 -0.618 0.000 1.089 23 R HN 0.471 nan 8.270 nan 0.000 0.471 24 D N 1.817 122.097 120.400 -0.199 0.000 2.350 24 D HA 0.162 0.896 4.640 -6.509 0.000 0.249 24 D C -0.598 175.548 176.300 -0.257 0.000 1.119 24 D CA 0.152 54.017 54.000 -0.226 0.000 0.886 24 D CB 1.313 42.090 40.800 -0.037 0.000 1.195 24 D HN 0.072 nan 8.370 nan 0.000 0.437 25 V N 3.309 122.898 119.914 -0.543 0.000 2.487 25 V HA 0.533 0.748 4.120 -6.509 0.000 0.298 25 V C -0.619 175.082 176.094 -0.655 0.000 1.028 25 V CA -0.832 61.194 62.300 -0.456 0.000 0.860 25 V CB 0.832 32.292 31.823 -0.604 0.000 0.991 25 V HN 0.558 nan 8.190 nan 0.000 0.427 26 W N 1.210 122.420 121.300 -0.149 0.000 2.958 26 W HA 0.487 1.307 4.660 -6.400 0.000 0.339 26 W C 1.719 178.193 176.519 -0.075 0.000 1.174 26 W CA -0.099 57.155 57.345 -0.152 0.000 1.064 26 W CB 1.238 30.614 29.460 -0.139 0.000 1.471 26 W HN 0.553 nan 8.180 nan 0.000 0.599 27 S N -1.191 114.638 115.700 0.215 0.000 2.419 27 S HA -0.242 0.323 4.470 -6.509 0.000 0.235 27 S C 1.480 176.158 174.600 0.129 0.000 1.019 27 S CA 1.970 60.256 58.200 0.143 0.000 0.982 27 S CB -1.336 61.944 63.200 0.133 0.000 0.789 27 S HN 0.610 nan 8.310 nan 0.000 0.490 28 T N 0.398 115.034 114.554 0.137 0.000 2.985 28 T HA 0.010 0.455 4.350 -6.509 0.000 0.266 28 T C 1.253 176.009 174.700 0.093 0.000 1.076 28 T CA 1.012 63.169 62.100 0.094 0.000 1.135 28 T CB -0.516 68.388 68.868 0.060 0.000 0.890 28 T HN 0.688 nan 8.240 nan 0.000 0.480 29 N N 0.284 119.054 118.700 0.116 0.000 2.194 29 N HA 0.147 0.982 4.740 -6.509 0.000 0.231 29 N C 1.213 176.793 175.510 0.117 0.000 1.247 29 N CA -0.275 52.837 53.050 0.103 0.000 0.884 29 N CB -0.074 38.472 38.487 0.098 0.000 1.146 29 N HN 0.289 nan 8.380 nan 0.000 0.516 30 L N 1.224 122.527 121.223 0.133 0.000 1.971 30 L HA -0.177 0.258 4.340 -6.509 0.000 0.215 30 L C 2.427 179.402 176.870 0.175 0.000 1.072 30 L CA 2.193 57.142 54.840 0.182 0.000 0.758 30 L CB -0.972 41.201 42.059 0.190 0.000 0.889 30 L HN 0.215 nan 8.230 nan 0.000 0.433 31 Q N -0.435 119.442 119.800 0.129 0.000 2.030 31 Q HA -0.273 0.162 4.340 -6.509 0.000 0.204 31 Q C 2.234 178.291 176.000 0.096 0.000 0.986 31 Q CA 2.339 58.202 55.803 0.101 0.000 0.843 31 Q CB -0.415 28.370 28.738 0.078 0.000 0.904 31 Q HN 0.687 nan 8.270 nan 0.000 0.420 32 Q N -0.049 119.807 119.800 0.094 0.000 2.061 32 Q HA -0.167 0.267 4.340 -6.509 0.000 0.204 32 Q C 2.065 178.135 176.000 0.116 0.000 0.984 32 Q CA 1.790 57.648 55.803 0.092 0.000 0.846 32 Q CB -0.182 28.606 28.738 0.084 0.000 0.902 32 Q HN 0.372 nan 8.270 nan 0.000 0.421 33 E N -0.378 119.909 120.200 0.145 0.000 2.106 33 E HA -0.106 0.338 4.350 -6.509 0.000 0.192 33 E C 1.889 178.564 176.600 0.125 0.000 0.984 33 E CA 0.877 57.393 56.400 0.194 0.000 0.806 33 E CB -0.138 29.688 29.700 0.210 0.000 0.750 33 E HN 0.381 nan 8.360 nan 0.000 0.458 34 M N 0.606 120.286 119.600 0.133 0.000 2.117 34 M HA -0.125 0.450 4.480 -6.509 0.000 0.262 34 M C 1.781 178.089 176.300 0.014 0.000 1.065 34 M CA 1.161 56.498 55.300 0.063 0.000 1.114 34 M CB -1.314 31.328 32.600 0.070 0.000 1.361 34 M HN 0.144 nan 8.290 nan 0.000 0.408 35 N N 0.418 119.144 118.700 0.044 0.000 2.094 35 N HA -0.209 0.626 4.740 -6.509 0.000 0.191 35 N C 1.643 177.177 175.510 0.040 0.000 1.023 35 N CA 0.983 54.055 53.050 0.037 0.000 0.857 35 N CB -0.183 38.334 38.487 0.050 0.000 1.013 35 N HN 0.122 nan 8.380 nan 0.000 0.426 36 L N 1.320 122.585 121.223 0.070 0.000 2.083 36 L HA -0.042 0.393 4.340 -6.509 0.000 0.209 36 L C 1.725 178.624 176.870 0.048 0.000 1.083 36 L CA 1.397 56.302 54.840 0.108 0.000 0.752 36 L CB -0.372 41.819 42.059 0.219 0.000 0.899 36 L HN 0.209 nan 8.230 nan 0.000 0.433 37 I N -1.125 119.384 120.570 -0.102 0.000 2.315 37 I HA -0.291 -0.026 4.170 -6.509 0.000 0.248 37 I C 2.356 178.409 176.117 -0.108 0.000 1.117 37 I CA 1.386 62.525 61.300 -0.268 0.000 1.404 37 I CB -0.220 37.479 38.000 -0.501 0.000 1.071 37 I HN 0.285 nan 8.210 nan 0.000 0.419 38 M N 0.135 119.702 119.600 -0.055 0.000 2.229 38 M HA -0.148 0.427 4.480 -6.509 0.000 0.264 38 M C 2.457 178.764 176.300 0.012 0.000 1.063 38 M CA 1.767 57.055 55.300 -0.019 0.000 1.114 38 M CB -0.445 32.148 32.600 -0.012 0.000 1.387 38 M HN 0.317 nan 8.290 nan 0.000 0.420 39 S N 0.276 115.994 115.700 0.030 0.000 2.481 39 S HA -0.012 0.553 4.470 -6.509 0.000 0.231 39 S C 1.605 176.258 174.600 0.089 0.000 0.996 39 S CA 0.724 58.958 58.200 0.056 0.000 0.942 39 S CB -0.320 62.920 63.200 0.066 0.000 0.768 39 S HN 0.535 nan 8.310 nan 0.000 0.520 40 L N -0.437 120.847 121.223 0.101 0.000 2.575 40 L HA 0.383 0.817 4.340 -6.509 0.000 0.228 40 L C 2.120 179.118 176.870 0.213 0.000 1.075 40 L CA 0.013 54.977 54.840 0.207 0.000 0.867 40 L CB -0.231 41.950 42.059 0.202 0.000 1.097 40 L HN 0.244 nan 8.230 nan 0.000 0.485 41 I N 0.970 121.596 120.570 0.092 0.000 2.335 41 I HA -0.287 -0.022 4.170 -6.509 0.000 0.251 41 I C 2.296 178.448 176.117 0.058 0.000 1.129 41 I CA 1.663 63.000 61.300 0.062 0.000 1.402 41 I CB -0.092 37.913 38.000 0.007 0.000 1.069 41 I HN 0.265 nan 8.210 nan 0.000 0.424 42 E N -0.148 120.077 120.200 0.042 0.000 2.107 42 E HA -0.177 0.268 4.350 -6.509 0.000 0.191 42 E C 2.338 178.917 176.600 -0.035 0.000 0.982 42 E CA 0.805 57.211 56.400 0.009 0.000 0.809 42 E CB -0.016 29.687 29.700 0.006 0.000 0.756 42 E HN 0.430 nan 8.360 nan 0.000 0.459 43 R N -1.051 119.411 120.500 -0.065 0.000 2.153 43 R HA -0.019 0.416 4.340 -6.509 0.000 0.218 43 R C 0.099 176.079 176.300 -0.534 0.000 1.072 43 R CA 0.672 56.588 56.100 -0.307 0.000 0.990 43 R CB 0.287 30.359 30.300 -0.380 0.000 0.889 43 R HN 0.168 nan 8.270 nan 0.000 0.452 44 Y N -0.194 120.122 120.300 0.027 0.000 2.748 44 Y HA 0.292 0.938 4.550 -6.507 0.000 0.359 44 Y C -2.025 173.883 175.900 0.014 0.000 1.030 44 Y CA -2.391 55.728 58.100 0.032 0.000 1.169 44 Y CB 1.520 40.010 38.460 0.049 0.000 1.127 44 Y HN -0.022 nan 8.280 nan 0.000 0.644 45 P HA 0.063 nan 4.420 nan 0.000 0.262 45 P C -0.176 177.144 177.300 0.033 0.000 1.304 45 P CA 0.327 63.456 63.100 0.048 0.000 0.859 45 P CB 0.552 32.276 31.700 0.040 0.000 1.310 46 V N 1.131 121.095 119.914 0.082 0.000 2.348 46 V HA 0.173 0.387 4.120 -6.509 0.000 0.270 46 V C 0.290 176.363 176.094 -0.035 0.000 1.037 46 V CA -0.634 61.700 62.300 0.057 0.000 0.872 46 V CB 1.640 33.597 31.823 0.222 0.000 1.002 46 V HN -0.214 nan 8.190 nan 0.000 0.464 47 V N 4.583 124.345 119.914 -0.254 0.000 2.333 47 V HA 0.344 0.558 4.120 -6.509 0.000 0.274 47 V C 0.454 176.389 176.094 -0.266 0.000 1.028 47 V CA -0.008 62.046 62.300 -0.411 0.000 0.851 47 V CB 1.569 32.761 31.823 -1.051 0.000 1.000 47 V HN 0.881 nan 8.190 nan 0.000 0.456 48 S N 6.295 121.954 115.700 -0.068 0.000 2.541 48 S HA 0.697 1.262 4.470 -6.509 0.000 0.283 48 S C -0.344 174.309 174.600 0.089 0.000 1.196 48 S CA -0.438 57.784 58.200 0.037 0.000 1.062 48 S CB 1.144 64.401 63.200 0.096 0.000 1.009 48 S HN 0.749 nan 8.310 nan 0.000 0.502 49 M N 2.718 122.403 119.600 0.143 0.000 2.501 49 M HA 0.526 1.101 4.480 -6.509 0.000 0.293 49 M C -2.079 174.302 176.300 0.135 0.000 1.192 49 M CA -0.508 54.902 55.300 0.182 0.000 0.886 49 M CB 2.190 34.969 32.600 0.298 0.000 1.710 49 M HN 0.705 nan 8.290 nan 0.000 0.457 50 D N 0.994 121.474 120.400 0.135 0.000 2.570 50 D HA 0.705 1.440 4.640 -6.509 0.000 0.244 50 D C -1.335 175.031 176.300 0.109 0.000 1.178 50 D CA 0.193 54.258 54.000 0.108 0.000 0.881 50 D CB 2.480 43.326 40.800 0.077 0.000 1.453 50 D HN 0.729 nan 8.370 nan 0.000 0.447 51 T N -0.948 113.669 114.554 0.105 0.000 2.887 51 T HA 0.760 1.205 4.350 -6.509 0.000 0.292 51 T C -1.018 173.687 174.700 0.008 0.000 1.087 51 T CA -0.916 61.239 62.100 0.091 0.000 1.009 51 T CB 1.862 70.832 68.868 0.169 0.000 1.203 51 T HN 0.204 nan 8.240 nan 0.000 0.518 52 E N 1.078 121.246 120.200 -0.054 0.000 2.265 52 E HA 0.487 0.932 4.350 -6.509 0.000 0.262 52 E C -1.291 175.189 176.600 -0.201 0.000 0.889 52 E CA -0.474 55.794 56.400 -0.219 0.000 0.789 52 E CB 1.749 31.338 29.700 -0.185 0.000 1.221 52 E HN 0.743 nan 8.360 nan 0.000 0.414 53 F N -0.173 119.657 119.950 -0.200 0.000 2.639 53 F HA 0.715 1.328 4.527 -6.523 0.000 0.339 53 F C -2.047 173.684 175.800 -0.115 0.000 1.071 53 F CA -2.945 54.942 58.000 -0.188 0.000 0.994 53 F CB 0.333 39.267 39.000 -0.110 0.000 1.341 53 F HN -0.007 nan 8.300 nan 0.000 0.498 54 P HA 0.237 nan 4.420 nan 0.000 0.261 54 P C 0.424 177.814 177.300 0.150 0.000 1.650 54 P CA 0.583 63.732 63.100 0.081 0.000 0.846 54 P CB -0.313 31.547 31.700 0.266 0.000 1.758 55 G N -0.870 107.962 108.800 0.053 0.000 2.698 55 G HA2 -0.194 -0.139 3.960 -6.509 0.000 0.233 55 G HA3 -0.194 -0.139 3.960 -6.509 0.000 0.233 55 G C -0.762 174.300 174.900 0.270 0.000 1.352 55 G CA -0.593 44.540 45.100 0.056 0.000 0.879 55 G HN 0.176 nan 8.290 nan 0.000 0.567 56 V N 0.511 120.525 119.914 0.167 0.000 2.427 56 V HA 0.518 0.733 4.120 -6.509 0.000 0.286 56 V C 1.403 177.570 176.094 0.122 0.000 1.034 56 V CA 0.384 62.782 62.300 0.163 0.000 0.893 56 V CB 1.370 33.269 31.823 0.126 0.000 0.982 56 V HN 1.744 nan 8.190 nan 0.000 0.452 57 V N 1.210 121.193 119.914 0.115 0.000 3.432 57 V HA 0.852 1.066 4.120 -6.509 0.000 0.298 57 V C 0.308 176.439 176.094 0.061 0.000 1.464 57 V CA 0.514 62.865 62.300 0.084 0.000 1.046 57 V CB 0.208 32.082 31.823 0.084 0.000 0.887 57 V HN 0.974 nan 8.190 nan 0.000 0.441 58 A N 0.312 123.169 122.820 0.061 0.000 2.605 58 A HA 0.869 1.284 4.320 -6.509 0.000 0.294 58 A C -1.220 176.393 177.584 0.048 0.000 1.062 58 A CA -0.801 51.265 52.037 0.049 0.000 0.682 58 A CB 1.678 20.699 19.000 0.035 0.000 1.278 58 A HN 0.128 nan 8.150 nan 0.000 0.410 59 R N 1.197 121.736 120.500 0.064 0.000 2.589 59 R HA 0.603 1.038 4.340 -6.509 0.000 0.293 59 R C -2.784 173.576 176.300 0.101 0.000 0.963 59 R CA -2.067 54.084 56.100 0.085 0.000 0.905 59 R CB 1.357 31.750 30.300 0.156 0.000 1.144 59 R HN 0.615 nan 8.270 nan 0.000 0.459 60 P HA 0.110 nan 4.420 nan 0.000 0.276 60 P C -0.189 177.368 177.300 0.428 0.000 1.264 60 P CA -0.343 62.882 63.100 0.208 0.000 0.769 60 P CB 0.512 32.266 31.700 0.090 0.000 0.840 61 L N 2.676 124.049 121.223 0.251 0.000 2.453 61 L HA 0.539 0.974 4.340 -6.509 0.000 0.261 61 L C 1.503 178.388 176.870 0.026 0.000 1.179 61 L CA 1.111 56.047 54.840 0.160 0.000 0.813 61 L CB -0.318 41.781 42.059 0.067 0.000 1.110 61 L HN 0.846 nan 8.230 nan 0.000 0.466 62 G N 1.355 110.123 108.800 -0.052 0.000 2.416 62 G HA2 0.043 0.098 3.960 -6.509 0.000 0.203 62 G HA3 0.043 0.098 3.960 -6.509 0.000 0.203 62 G C -0.946 173.772 174.900 -0.302 0.000 1.227 62 G CA -0.302 44.653 45.100 -0.241 0.000 1.041 62 G HN 0.923 nan 8.290 nan 0.000 0.546 63 V N -2.633 116.996 119.914 -0.475 0.000 2.841 63 V HA 0.904 1.119 4.120 -6.509 0.000 0.310 63 V C -0.351 175.458 176.094 -0.475 0.000 1.090 63 V CA -1.179 60.927 62.300 -0.323 0.000 0.930 63 V CB 1.536 33.286 31.823 -0.121 0.000 1.014 63 V HN 1.056 nan 8.190 nan 0.000 0.425 64 F N 0.753 120.719 119.950 0.025 0.000 2.613 64 F HA 0.604 1.226 4.527 -6.508 0.000 0.342 64 F C 1.521 177.329 175.800 0.012 0.000 1.066 64 F CA -1.097 56.926 58.000 0.037 0.000 1.002 64 F CB 1.787 40.838 39.000 0.084 0.000 1.319 64 F HN 0.424 nan 8.300 nan 0.000 0.495 65 K N 0.022 120.554 120.400 0.221 0.000 2.147 65 K HA -0.004 0.411 4.320 -6.509 0.000 0.205 65 K C 0.354 177.000 176.600 0.076 0.000 1.049 65 K CA 1.450 57.803 56.287 0.109 0.000 0.936 65 K CB -0.141 32.415 32.500 0.093 0.000 0.722 65 K HN 0.699 nan 8.250 nan 0.000 0.446 66 S N -1.978 113.775 115.700 0.088 0.000 2.815 66 S HA 0.129 0.694 4.470 -6.509 0.000 0.296 66 S C 0.620 175.209 174.600 -0.019 0.000 1.224 66 S CA -0.503 57.706 58.200 0.016 0.000 0.938 66 S CB 1.152 64.335 63.200 -0.028 0.000 1.285 66 S HN -0.091 nan 8.310 nan 0.000 0.549 67 S N -0.164 115.474 115.700 -0.104 0.000 2.470 67 S HA 0.100 0.665 4.470 -6.509 0.000 0.222 67 S C 0.862 175.240 174.600 -0.371 0.000 1.024 67 S CA 0.977 59.038 58.200 -0.231 0.000 0.931 67 S CB -0.834 62.233 63.200 -0.222 0.000 0.791 67 S HN 0.588 nan 8.310 nan 0.000 0.513 68 D N 1.457 121.719 120.400 -0.230 0.000 2.144 68 D HA -0.054 0.681 4.640 -6.509 0.000 0.200 68 D C 1.475 177.653 176.300 -0.203 0.000 0.978 68 D CA 1.029 54.895 54.000 -0.224 0.000 0.833 68 D CB -0.391 40.248 40.800 -0.270 0.000 0.961 68 D HN 0.417 nan 8.370 nan 0.000 0.470 69 D N -1.089 119.231 120.400 -0.134 0.000 2.194 69 D HA -0.154 0.581 4.640 -6.509 0.000 0.204 69 D C 1.826 177.998 176.300 -0.212 0.000 0.964 69 D CA 0.429 54.402 54.000 -0.045 0.000 0.846 69 D CB -0.035 40.815 40.800 0.084 0.000 0.962 69 D HN 0.161 nan 8.370 nan 0.000 0.490 70 Y N 0.434 120.439 120.300 -0.492 0.000 2.181 70 Y HA -0.176 0.470 4.550 -6.507 0.000 0.288 70 Y C 2.066 177.641 175.900 -0.541 0.000 1.146 70 Y CA 2.073 59.616 58.100 -0.928 0.000 1.164 70 Y CB -0.563 37.486 38.460 -0.686 0.000 0.982 70 Y HN 0.191 nan 8.280 nan 0.000 0.515 71 H N -2.541 116.318 119.070 -0.351 0.000 2.353 71 H HA -0.207 0.445 4.556 -6.508 0.000 0.300 71 H C 1.870 176.995 175.328 -0.338 0.000 1.090 71 H CA 1.306 57.159 56.048 -0.326 0.000 1.327 71 H CB -0.388 29.290 29.762 -0.140 0.000 1.383 71 H HN 0.405 nan 8.280 nan 0.000 0.508 72 Y N 1.988 122.133 120.300 -0.258 0.000 2.181 72 Y HA -0.238 0.406 4.550 -6.511 0.000 0.288 72 Y C 2.156 177.863 175.900 -0.322 0.000 1.146 72 Y CA 1.220 59.158 58.100 -0.270 0.000 1.164 72 Y CB -0.128 38.255 38.460 -0.129 0.000 0.982 72 Y HN 0.180 nan 8.280 nan 0.000 0.515 73 Q N -0.835 118.648 119.800 -0.528 0.000 2.172 73 Q HA -0.080 0.354 4.340 -6.509 0.000 0.200 73 Q C 2.119 177.810 176.000 -0.514 0.000 0.964 73 Q CA 1.697 57.173 55.803 -0.545 0.000 0.855 73 Q CB -0.764 27.788 28.738 -0.310 0.000 0.918 73 Q HN 0.488 nan 8.270 nan 0.000 0.444 74 T N 2.503 116.704 114.554 -0.588 0.000 2.674 74 T HA -0.103 0.342 4.350 -6.509 0.000 0.265 74 T C 1.946 176.430 174.700 -0.360 0.000 1.039 74 T CA 0.937 62.761 62.100 -0.461 0.000 1.150 74 T CB -0.383 68.182 68.868 -0.504 0.000 0.864 74 T HN 0.225 nan 8.240 nan 0.000 0.427 75 L N 1.178 122.108 121.223 -0.488 0.000 1.994 75 L HA -0.161 0.273 4.340 -6.509 0.000 0.208 75 L C 2.813 179.301 176.870 -0.638 0.000 1.071 75 L CA 1.927 56.326 54.840 -0.735 0.000 0.745 75 L CB -0.290 41.265 42.059 -0.840 0.000 0.892 75 L HN 0.169 nan 8.230 nan 0.000 0.431 76 R N 0.409 120.494 120.500 -0.691 0.000 2.091 76 R HA -0.173 0.262 4.340 -6.509 0.000 0.238 76 R C 2.138 178.209 176.300 -0.383 0.000 1.136 76 R CA 1.770 57.502 56.100 -0.612 0.000 0.959 76 R CB -0.691 29.086 30.300 -0.871 0.000 0.856 76 R HN 0.477 nan 8.270 nan 0.000 0.437 77 A N 1.118 123.743 122.820 -0.326 0.000 1.883 77 A HA -0.192 0.222 4.320 -6.509 0.000 0.217 77 A C 1.946 179.442 177.584 -0.146 0.000 1.186 77 A CA 1.764 53.687 52.037 -0.191 0.000 0.624 77 A CB -0.765 18.148 19.000 -0.145 0.000 0.822 77 A HN 0.537 nan 8.150 nan 0.000 0.444 78 N N 0.070 118.682 118.700 -0.147 0.000 2.106 78 N HA -0.118 0.717 4.740 -6.509 0.000 0.188 78 N C 1.875 177.309 175.510 -0.128 0.000 1.029 78 N CA 1.720 54.736 53.050 -0.057 0.000 0.848 78 N CB -0.500 38.033 38.487 0.077 0.000 1.007 78 N HN 0.264 nan 8.380 nan 0.000 0.423 79 V N 2.285 122.003 119.914 -0.327 0.000 2.233 79 V HA -0.247 -0.032 4.120 -6.509 0.000 0.247 79 V C 1.718 177.635 176.094 -0.295 0.000 1.050 79 V CA 1.887 63.835 62.300 -0.587 0.000 1.010 79 V CB -0.738 30.633 31.823 -0.754 0.000 0.637 79 V HN 0.163 nan 8.190 nan 0.000 0.444 80 D N 0.656 120.934 120.400 -0.204 0.000 2.149 80 D HA -0.157 0.578 4.640 -6.509 0.000 0.194 80 D C 2.309 178.594 176.300 -0.026 0.000 1.001 80 D CA 2.041 55.982 54.000 -0.099 0.000 0.849 80 D CB -0.254 40.490 40.800 -0.093 0.000 0.939 80 D HN 0.641 nan 8.370 nan 0.000 0.449 81 S N -1.234 114.462 115.700 -0.008 0.000 2.492 81 S HA 0.157 0.721 4.470 -6.509 0.000 0.218 81 S C 0.814 175.479 174.600 0.109 0.000 1.016 81 S CA -0.263 57.961 58.200 0.040 0.000 0.916 81 S CB 0.363 63.578 63.200 0.025 0.000 0.791 81 S HN 0.058 nan 8.310 nan 0.000 0.513 82 L N 2.199 123.520 121.223 0.164 0.000 2.296 82 L HA 0.461 0.896 4.340 -6.509 0.000 0.286 82 L C -0.194 176.926 176.870 0.416 0.000 1.023 82 L CA -0.701 54.318 54.840 0.299 0.000 0.812 82 L CB 1.581 43.841 42.059 0.335 0.000 1.223 82 L HN -0.035 nan 8.230 nan 0.000 0.421 83 K N 2.467 123.130 120.400 0.438 0.000 2.326 83 K HA 0.243 0.658 4.320 -6.509 0.000 0.275 83 K C -0.279 176.500 176.600 0.299 0.000 1.018 83 K CA -0.586 55.951 56.287 0.418 0.000 0.962 83 K CB 1.350 34.121 32.500 0.452 0.000 0.953 83 K HN 0.315 nan 8.250 nan 0.000 0.475 84 I N 3.148 123.720 120.570 0.004 0.000 2.696 84 I HA -0.019 0.246 4.170 -6.509 0.000 0.284 84 I C 0.621 176.715 176.117 -0.039 0.000 1.129 84 I CA 0.462 61.555 61.300 -0.346 0.000 1.410 84 I CB 0.497 38.104 38.000 -0.656 0.000 1.399 84 I HN 0.642 nan 8.210 nan 0.000 0.579 85 I N 4.164 124.698 120.570 -0.062 0.000 3.565 85 I HA 0.194 0.459 4.170 -6.509 0.000 0.287 85 I C 0.322 176.549 176.117 0.183 0.000 1.193 85 I CA 0.041 61.351 61.300 0.016 0.000 1.402 85 I CB -0.001 37.822 38.000 -0.296 0.000 1.284 85 I HN 0.515 nan 8.210 nan 0.000 0.454 86 Q N 1.050 120.909 119.800 0.098 0.000 2.379 86 Q HA 0.625 1.060 4.340 -6.509 0.000 0.278 86 Q C -1.322 174.772 176.000 0.157 0.000 1.068 86 Q CA -0.435 55.459 55.803 0.151 0.000 0.816 86 Q CB 3.732 32.477 28.738 0.011 0.000 1.387 86 Q HN 0.104 nan 8.270 nan 0.000 0.413 87 I N 0.740 121.477 120.570 0.278 0.000 2.498 87 I HA 0.573 0.838 4.170 -6.509 0.000 0.290 87 I C -0.097 176.199 176.117 0.298 0.000 1.032 87 I CA -0.821 60.622 61.300 0.238 0.000 1.073 87 I CB 2.213 40.338 38.000 0.208 0.000 1.251 87 I HN 0.648 nan 8.210 nan 0.000 0.426 88 G N 6.754 115.700 108.800 0.243 0.000 2.416 88 G HA2 0.736 0.791 3.960 -6.509 0.000 0.324 88 G HA3 0.736 0.791 3.960 -6.509 0.000 0.324 88 G C -1.082 174.000 174.900 0.303 0.000 1.194 88 G CA -0.424 44.829 45.100 0.255 0.000 0.922 88 G HN 0.428 nan 8.290 nan 0.000 0.467 89 L N 2.058 123.520 121.223 0.397 0.000 2.343 89 L HA 0.647 1.082 4.340 -6.509 0.000 0.278 89 L C 0.226 177.301 176.870 0.341 0.000 0.996 89 L CA -0.913 54.122 54.840 0.326 0.000 0.831 89 L CB 2.107 44.370 42.059 0.339 0.000 1.232 89 L HN 0.606 nan 8.230 nan 0.000 0.413 90 A N 4.240 127.191 122.820 0.219 0.000 2.271 90 A HA 0.730 1.145 4.320 -6.509 0.000 0.317 90 A C -0.789 176.895 177.584 0.167 0.000 1.245 90 A CA -0.475 51.696 52.037 0.223 0.000 0.857 90 A CB 0.822 19.911 19.000 0.149 0.000 1.175 90 A HN 0.500 nan 8.150 nan 0.000 0.512 91 L N 2.216 123.572 121.223 0.222 0.000 2.326 91 L HA 0.589 1.024 4.340 -6.509 0.000 0.278 91 L C 0.401 177.353 176.870 0.136 0.000 1.092 91 L CA 0.892 55.819 54.840 0.144 0.000 0.810 91 L CB 1.469 43.615 42.059 0.146 0.000 1.153 91 L HN 0.745 nan 8.230 nan 0.000 0.439 92 S N 0.209 116.026 115.700 0.195 0.000 2.588 92 S HA 0.635 1.200 4.470 -6.509 0.000 0.275 92 S C -1.242 173.542 174.600 0.307 0.000 1.130 92 S CA -1.120 57.216 58.200 0.227 0.000 0.855 92 S CB 1.926 65.224 63.200 0.164 0.000 1.116 92 S HN 0.613 nan 8.310 nan 0.000 0.472 93 D N -0.016 120.544 120.400 0.266 0.000 2.451 93 D HA 0.256 0.991 4.640 -6.509 0.000 0.259 93 D C 0.638 177.023 176.300 0.141 0.000 1.201 93 D CA -0.637 53.432 54.000 0.115 0.000 1.028 93 D CB 0.279 41.047 40.800 -0.053 0.000 1.095 93 D HN 0.348 nan 8.370 nan 0.000 0.539 94 E N -0.772 119.509 120.200 0.135 0.000 2.463 94 E HA -0.160 0.285 4.350 -6.509 0.000 0.201 94 E C 0.683 177.460 176.600 0.294 0.000 1.045 94 E CA 0.747 57.288 56.400 0.236 0.000 0.872 94 E CB -0.186 29.608 29.700 0.157 0.000 0.797 94 E HN 0.819 nan 8.360 nan 0.000 0.538 95 E N -1.306 118.963 120.200 0.115 0.000 2.693 95 E HA 0.301 0.746 4.350 -6.509 0.000 0.214 95 E C 0.769 177.158 176.600 -0.353 0.000 0.990 95 E CA 0.358 56.781 56.400 0.038 0.000 1.047 95 E CB 0.486 30.203 29.700 0.029 0.000 1.039 95 E HN 0.034 nan 8.360 nan 0.000 0.475 96 G N 1.484 109.815 108.800 -0.782 0.000 2.144 96 G HA2 -0.212 -0.157 3.960 -6.509 0.000 0.218 96 G HA3 -0.212 -0.157 3.960 -6.509 0.000 0.218 96 G C -0.519 174.075 174.900 -0.510 0.000 0.988 96 G CA -0.262 43.993 45.100 -1.408 0.000 0.659 96 G HN 0.263 nan 8.290 nan 0.000 0.522 97 N N 1.108 119.684 118.700 -0.207 0.000 2.444 97 N HA 0.575 1.410 4.740 -6.509 0.000 0.271 97 N C 0.551 176.096 175.510 0.058 0.000 1.069 97 N CA 0.572 53.600 53.050 -0.037 0.000 0.965 97 N CB 1.665 40.180 38.487 0.047 0.000 1.092 97 N HN 0.631 nan 8.380 nan 0.000 0.476 98 A N 3.438 126.248 122.820 -0.017 0.000 2.332 98 A HA 0.465 0.879 4.320 -6.509 0.000 0.258 98 A C -2.091 175.355 177.584 -0.230 0.000 1.087 98 A CA -1.070 50.912 52.037 -0.091 0.000 0.802 98 A CB -0.230 18.718 19.000 -0.087 0.000 1.042 98 A HN 0.409 nan 8.150 nan 0.000 0.489 99 P HA 0.157 nan 4.420 nan 0.000 0.269 99 P C 0.807 177.956 177.300 -0.251 0.000 1.209 99 P CA -0.283 62.417 63.100 -0.667 0.000 0.776 99 P CB 0.555 31.854 31.700 -0.667 0.000 0.876 100 V N 1.982 121.820 119.914 -0.127 0.000 2.759 100 V HA -0.200 0.015 4.120 -6.509 0.000 0.256 100 V C 1.846 177.874 176.094 -0.109 0.000 1.080 100 V CA 1.814 64.064 62.300 -0.083 0.000 1.101 100 V CB -1.156 30.649 31.823 -0.029 0.000 0.698 100 V HN 0.567 nan 8.190 nan 0.000 0.477 101 E N 0.357 120.488 120.200 -0.116 0.000 2.150 101 E HA 0.193 0.638 4.350 -6.509 0.000 0.193 101 E C 0.707 177.154 176.600 -0.254 0.000 0.985 101 E CA 1.024 57.354 56.400 -0.117 0.000 0.814 101 E CB -0.002 29.685 29.700 -0.022 0.000 0.752 101 E HN 0.623 nan 8.360 nan 0.000 0.466 102 A N -1.217 121.384 122.820 -0.365 0.000 2.532 102 A HA 0.317 0.732 4.320 -6.509 0.000 0.296 102 A C 0.305 177.614 177.584 -0.459 0.000 1.058 102 A CA -0.781 50.885 52.037 -0.620 0.000 0.729 102 A CB 0.551 18.689 19.000 -1.436 0.000 1.285 102 A HN 0.165 nan 8.150 nan 0.000 0.396 103 C N 0.527 119.627 119.300 -0.333 0.000 2.450 103 C HA 0.345 0.899 4.460 -6.509 0.000 0.279 103 C C 1.436 176.338 174.990 -0.147 0.000 1.335 103 C CA 1.758 60.663 59.018 -0.190 0.000 1.749 103 C CB -0.384 27.277 27.740 -0.131 0.000 1.963 103 C HN 1.025 nan 8.230 nan 0.000 0.501 104 T N -1.767 112.629 114.554 -0.263 0.000 2.886 104 T HA 0.365 0.810 4.350 -6.509 0.000 0.330 104 T C -2.096 172.468 174.700 -0.227 0.000 1.488 104 T CA -0.484 61.570 62.100 -0.077 0.000 1.054 104 T CB 0.675 69.536 68.868 -0.010 0.000 1.348 104 T HN 0.410 nan 8.240 nan 0.000 0.489 105 W N 2.404 123.660 121.300 -0.073 0.000 2.627 105 W HA 0.566 1.309 4.660 -6.528 0.000 0.339 105 W C -0.116 176.264 176.519 -0.232 0.000 1.058 105 W CA -0.688 56.528 57.345 -0.215 0.000 1.223 105 W CB 1.998 31.297 29.460 -0.269 0.000 1.389 105 W HN 0.662 nan 8.180 nan 0.000 0.541 106 Q N 2.591 122.260 119.800 -0.219 0.000 2.337 106 Q HA 0.295 0.730 4.340 -6.509 0.000 0.264 106 Q C -1.606 174.113 176.000 -0.468 0.000 1.007 106 Q CA -0.462 55.213 55.803 -0.213 0.000 0.727 106 Q CB 0.897 29.520 28.738 -0.190 0.000 1.256 106 Q HN 0.307 nan 8.270 nan 0.000 0.467 107 F N 2.698 122.484 119.950 -0.272 0.000 2.411 107 F HA 0.361 0.872 4.527 -6.692 0.000 0.355 107 F C 0.531 175.844 175.800 -0.811 0.000 1.117 107 F CA -0.588 57.049 58.000 -0.606 0.000 1.139 107 F CB 0.821 39.395 39.000 -0.710 0.000 1.120 107 F HN 0.343 nan 8.300 nan 0.000 0.493 108 N N 4.899 123.010 118.700 -0.980 0.000 2.469 108 N HA 0.293 1.128 4.740 -6.509 0.000 0.253 108 N C -0.898 174.082 175.510 -0.884 0.000 0.970 108 N CA -0.302 52.129 53.050 -1.032 0.000 0.940 108 N CB 1.232 38.480 38.487 -2.065 0.000 1.128 108 N HN 0.320 nan 8.380 nan 0.000 0.503 109 F N 0.049 119.891 119.950 -0.181 0.000 2.380 109 F HA 0.227 4.530 4.527 -0.373 0.000 0.319 109 F C 1.748 177.667 175.800 0.198 0.000 1.113 109 F CA -0.480 57.523 58.000 0.006 0.000 1.056 109 F CB 0.654 39.671 39.000 0.027 0.000 1.289 109 F HN 0.123 nan 8.300 nan 0.000 0.515 110 T N 1.644 116.447 114.554 0.416 0.000 2.901 110 T HA 0.321 0.766 4.350 -6.509 0.000 0.301 110 T C -1.344 173.651 174.700 0.491 0.000 1.012 110 T CA 0.344 62.671 62.100 0.379 0.000 1.135 110 T CB -0.413 68.615 68.868 0.267 0.000 0.936 110 T HN 0.390 nan 8.240 nan 0.000 0.539 111 F N 4.733 124.864 119.950 0.302 0.000 2.639 111 F HA 0.370 0.982 4.527 -6.525 0.000 0.320 111 F C -0.867 175.086 175.800 0.254 0.000 1.128 111 F CA -1.034 57.134 58.000 0.280 0.000 1.037 111 F CB 1.494 40.682 39.000 0.314 0.000 1.288 111 F HN 0.414 nan 8.300 nan 0.000 0.463 112 N N 6.447 125.055 118.700 -0.153 0.000 2.443 112 N HA 0.336 1.170 4.740 -6.509 0.000 0.269 112 N C 0.603 176.114 175.510 0.002 0.000 0.985 112 N CA -0.263 52.788 53.050 0.001 0.000 0.921 112 N CB 1.740 40.214 38.487 -0.021 0.000 1.195 112 N HN 0.857 nan 8.380 nan 0.000 0.492 113 L N 2.601 123.912 121.223 0.147 0.000 2.083 113 L HA -0.222 0.213 4.340 -6.509 0.000 0.209 113 L C 1.571 178.588 176.870 0.246 0.000 1.083 113 L CA 1.511 56.452 54.840 0.167 0.000 0.752 113 L CB 0.079 42.144 42.059 0.011 0.000 0.899 113 L HN 0.546 nan 8.230 nan 0.000 0.433 114 Q N -0.946 118.927 119.800 0.122 0.000 2.204 114 Q HA -0.089 0.346 4.340 -6.509 0.000 0.198 114 Q C 1.690 177.711 176.000 0.035 0.000 0.946 114 Q CA 0.927 56.779 55.803 0.080 0.000 0.859 114 Q CB -0.171 28.596 28.738 0.048 0.000 0.946 114 Q HN 0.355 nan 8.270 nan 0.000 0.474 115 D N 0.653 121.061 120.400 0.013 0.000 2.162 115 D HA -0.027 0.708 4.640 -6.509 0.000 0.203 115 D C -0.015 176.247 176.300 -0.062 0.000 0.967 115 D CA 0.756 54.740 54.000 -0.026 0.000 0.840 115 D CB 0.013 40.796 40.800 -0.029 0.000 0.972 115 D HN 0.188 nan 8.370 nan 0.000 0.482 116 D N 0.042 120.380 120.400 -0.104 0.000 2.340 116 D HA 0.201 0.935 4.640 -6.509 0.000 0.251 116 D C 0.063 176.353 176.300 -0.015 0.000 1.080 116 D CA -0.354 53.547 54.000 -0.166 0.000 0.971 116 D CB 1.554 41.962 40.800 -0.654 0.000 1.137 116 D HN -0.079 nan 8.370 nan 0.000 0.475 117 M N 1.451 121.072 119.600 0.035 0.000 2.277 117 M HA 0.378 0.953 4.480 -6.509 0.000 0.350 117 M C -1.586 174.869 176.300 0.258 0.000 1.180 117 M CA -0.332 54.978 55.300 0.016 0.000 1.103 117 M CB 0.642 33.264 32.600 0.037 0.000 1.577 117 M HN 0.473 nan 8.290 nan 0.000 0.459 118 Y N 1.413 121.801 120.300 0.147 0.000 2.721 118 Y HA 0.575 1.220 4.550 -6.508 0.000 0.357 118 Y C -1.775 174.170 175.900 0.075 0.000 1.183 118 Y CA -1.665 56.528 58.100 0.155 0.000 1.231 118 Y CB -0.124 38.467 38.460 0.217 0.000 1.390 118 Y HN 0.739 nan 8.280 nan 0.000 0.488 119 A N 3.426 126.434 122.820 0.314 0.000 2.396 119 A HA 0.554 0.969 4.320 -6.509 0.000 0.279 119 A C -1.996 175.750 177.584 0.270 0.000 1.165 119 A CA -1.449 50.708 52.037 0.200 0.000 0.824 119 A CB -0.005 19.064 19.000 0.115 0.000 1.100 119 A HN 0.644 nan 8.150 nan 0.000 0.516 120 P HA -0.207 nan 4.420 nan 0.000 0.217 120 P C 0.894 178.227 177.300 0.056 0.000 1.151 120 P CA 1.595 64.811 63.100 0.193 0.000 0.849 120 P CB 0.308 32.075 31.700 0.111 0.000 0.787 121 E N -0.966 119.253 120.200 0.033 0.000 2.072 121 E HA -0.097 0.348 4.350 -6.509 0.000 0.191 121 E C 2.179 178.744 176.600 -0.058 0.000 0.985 121 E CA 1.326 57.716 56.400 -0.017 0.000 0.801 121 E CB -0.924 28.767 29.700 -0.015 0.000 0.750 121 E HN 0.147 nan 8.360 nan 0.000 0.452 122 S N 0.490 116.158 115.700 -0.053 0.000 2.370 122 S HA -0.136 0.429 4.470 -6.509 0.000 0.226 122 S C 1.827 176.347 174.600 -0.133 0.000 1.033 122 S CA 0.798 58.932 58.200 -0.110 0.000 1.011 122 S CB -0.175 62.974 63.200 -0.085 0.000 0.852 122 S HN 0.158 nan 8.310 nan 0.000 0.457 123 I N 1.586 122.057 120.570 -0.165 0.000 2.179 123 I HA -0.130 0.135 4.170 -6.509 0.000 0.242 123 I C 2.621 178.648 176.117 -0.149 0.000 1.088 123 I CA 1.442 62.564 61.300 -0.296 0.000 1.357 123 I CB -1.381 36.249 38.000 -0.618 0.000 1.051 123 I HN 0.284 nan 8.210 nan 0.000 0.409 124 E N 1.161 121.292 120.200 -0.115 0.000 2.077 124 E HA -0.236 0.209 4.350 -6.509 0.000 0.193 124 E C 2.108 178.671 176.600 -0.062 0.000 0.989 124 E CA 1.093 57.452 56.400 -0.069 0.000 0.800 124 E CB -0.393 29.276 29.700 -0.053 0.000 0.746 124 E HN 0.257 nan 8.360 nan 0.000 0.452 125 L N 0.191 121.353 121.223 -0.102 0.000 2.042 125 L HA -0.124 0.311 4.340 -6.509 0.000 0.210 125 L C 2.115 178.903 176.870 -0.138 0.000 1.076 125 L CA 1.676 56.421 54.840 -0.159 0.000 0.749 125 L CB -0.509 41.390 42.059 -0.268 0.000 0.893 125 L HN 0.284 nan 8.230 nan 0.000 0.432 126 L N -1.574 119.594 121.223 -0.091 0.000 2.056 126 L HA -0.189 0.246 4.340 -6.509 0.000 0.207 126 L C 2.306 179.174 176.870 -0.004 0.000 1.078 126 L CA 1.623 56.429 54.840 -0.057 0.000 0.749 126 L CB -0.889 41.169 42.059 -0.001 0.000 0.901 126 L HN 0.281 nan 8.230 nan 0.000 0.433 127 T N -0.503 114.110 114.554 0.099 0.000 2.674 127 T HA -0.183 0.261 4.350 -6.509 0.000 0.265 127 T C 1.875 176.589 174.700 0.024 0.000 1.039 127 T CA 1.113 63.275 62.100 0.103 0.000 1.150 127 T CB -0.106 68.836 68.868 0.122 0.000 0.864 127 T HN 0.239 nan 8.240 nan 0.000 0.427 128 K N 1.162 121.563 120.400 0.002 0.000 2.211 128 K HA -0.017 0.398 4.320 -6.509 0.000 0.204 128 K C 2.452 179.047 176.600 -0.008 0.000 1.047 128 K CA 1.052 57.334 56.287 -0.007 0.000 0.935 128 K CB -0.187 32.302 32.500 -0.018 0.000 0.728 128 K HN 0.154 nan 8.250 nan 0.000 0.452 129 S N -0.723 114.967 115.700 -0.018 0.000 2.555 129 S HA 0.012 0.577 4.470 -6.509 0.000 0.230 129 S C 1.184 175.772 174.600 -0.021 0.000 0.978 129 S CA 0.885 59.081 58.200 -0.008 0.000 0.934 129 S CB 0.351 63.549 63.200 -0.003 0.000 0.766 129 S HN 0.645 nan 8.310 nan 0.000 0.533 130 G N 0.575 109.359 108.800 -0.027 0.000 2.192 130 G HA2 -0.158 -0.103 3.960 -6.509 0.000 0.193 130 G HA3 -0.158 -0.103 3.960 -6.509 0.000 0.193 130 G C 0.078 174.951 174.900 -0.046 0.000 0.999 130 G CA -0.514 44.570 45.100 -0.026 0.000 0.659 130 G HN 0.339 nan 8.290 nan 0.000 0.503 131 I N 1.322 121.826 120.570 -0.110 0.000 2.938 131 I HA 0.343 0.608 4.170 -6.509 0.000 0.285 131 I C 0.077 176.084 176.117 -0.182 0.000 1.182 131 I CA 0.119 61.271 61.300 -0.246 0.000 1.388 131 I CB 1.028 38.667 38.000 -0.601 0.000 1.390 131 I HN 0.151 nan 8.210 nan 0.000 0.600 132 D N 3.703 124.010 120.400 -0.156 0.000 2.404 132 D HA 0.252 0.987 4.640 -6.509 0.000 0.267 132 D C 0.447 176.770 176.300 0.039 0.000 1.194 132 D CA -0.422 53.580 54.000 0.003 0.000 0.910 132 D CB 0.222 41.069 40.800 0.078 0.000 1.090 132 D HN 0.212 nan 8.370 nan 0.000 0.511 133 F N 1.586 121.571 119.950 0.058 0.000 2.546 133 F HA 0.060 0.687 4.527 -6.501 0.000 0.298 133 F C 2.353 178.246 175.800 0.154 0.000 1.120 133 F CA 0.638 58.681 58.000 0.071 0.000 1.456 133 F CB 0.131 39.129 39.000 -0.004 0.000 1.088 133 F HN 0.290 nan 8.300 nan 0.000 0.572 134 K N 0.794 121.342 120.400 0.247 0.000 2.007 134 K HA -0.193 0.222 4.320 -6.509 0.000 0.206 134 K C 2.235 178.910 176.600 0.125 0.000 1.047 134 K CA 1.268 57.650 56.287 0.158 0.000 0.937 134 K CB -0.094 32.456 32.500 0.084 0.000 0.718 134 K HN 0.080 nan 8.250 nan 0.000 0.438 135 K N -0.279 120.162 120.400 0.069 0.000 2.211 135 K HA -0.145 0.270 4.320 -6.509 0.000 0.203 135 K C 1.895 178.555 176.600 0.099 0.000 1.050 135 K CA 1.238 57.459 56.287 -0.109 0.000 0.945 135 K CB -0.001 32.235 32.500 -0.440 0.000 0.732 135 K HN 0.346 nan 8.250 nan 0.000 0.451 136 H N -0.290 118.942 119.070 0.270 0.000 2.389 136 H HA -0.105 0.549 4.556 -6.502 0.000 0.299 136 H C 2.053 177.565 175.328 0.306 0.000 1.081 136 H CA 1.341 57.629 56.048 0.399 0.000 1.345 136 H CB 0.348 30.294 29.762 0.307 0.000 1.393 136 H HN 0.399 nan 8.280 nan 0.000 0.520 137 Q N 0.418 120.437 119.800 0.365 0.000 2.079 137 Q HA -0.125 0.310 4.340 -6.509 0.000 0.200 137 Q C 1.662 177.762 176.000 0.166 0.000 0.974 137 Q CA 0.994 56.948 55.803 0.252 0.000 0.840 137 Q CB 0.440 29.303 28.738 0.208 0.000 0.898 137 Q HN 0.389 nan 8.270 nan 0.000 0.430 138 E N -0.150 120.122 120.200 0.120 0.000 2.004 138 E HA -0.113 0.331 4.350 -6.509 0.000 0.194 138 E C 1.786 178.427 176.600 0.068 0.000 0.981 138 E CA 1.523 57.958 56.400 0.058 0.000 0.842 138 E CB -0.464 29.229 29.700 -0.012 0.000 0.796 138 E HN 0.314 nan 8.360 nan 0.000 0.477 139 V N -0.721 119.211 119.914 0.029 0.000 3.415 139 V HA 0.418 0.633 4.120 -6.509 0.000 0.325 139 V C 0.847 177.102 176.094 0.268 0.000 1.313 139 V CA 0.073 62.419 62.300 0.077 0.000 1.228 139 V CB -0.484 31.303 31.823 -0.060 0.000 1.131 139 V HN 0.120 nan 8.190 nan 0.000 0.433 140 G N 0.712 109.675 108.800 0.272 0.000 2.559 140 G HA2 0.428 0.483 3.960 -6.509 0.000 0.235 140 G HA3 0.428 0.483 3.960 -6.509 0.000 0.235 140 G C -0.154 174.839 174.900 0.156 0.000 1.266 140 G CA -0.471 44.773 45.100 0.238 0.000 0.847 140 G HN 0.471 nan 8.290 nan 0.000 0.583 141 I N 0.877 121.458 120.570 0.018 0.000 2.519 141 I HA 0.104 0.368 4.170 -6.509 0.000 0.287 141 I C 0.394 176.665 176.117 0.258 0.000 1.047 141 I CA -0.507 60.817 61.300 0.040 0.000 1.381 141 I CB 1.210 39.052 38.000 -0.264 0.000 1.417 141 I HN 0.288 nan 8.210 nan 0.000 0.540 142 E N 7.445 127.800 120.200 0.260 0.000 2.257 142 E HA 0.106 0.550 4.350 -6.509 0.000 0.278 142 E C -1.677 175.156 176.600 0.388 0.000 1.049 142 E CA -1.677 54.896 56.400 0.288 0.000 0.876 142 E CB 1.068 30.887 29.700 0.199 0.000 1.035 142 E HN 0.318 nan 8.360 nan 0.000 0.419 143 P HA -0.183 nan 4.420 nan 0.000 0.216 143 P C 1.028 178.489 177.300 0.268 0.000 1.150 143 P CA 1.648 64.913 63.100 0.276 0.000 0.837 143 P CB 0.270 31.993 31.700 0.038 0.000 0.786 144 A N 0.232 123.165 122.820 0.187 0.000 1.892 144 A HA -0.256 0.159 4.320 -6.509 0.000 0.218 144 A C 1.949 179.618 177.584 0.141 0.000 1.188 144 A CA 2.336 54.453 52.037 0.134 0.000 0.631 144 A CB -1.396 17.665 19.000 0.102 0.000 0.822 144 A HN 0.141 nan 8.150 nan 0.000 0.447 145 D N -1.169 119.341 120.400 0.182 0.000 2.103 145 D HA -0.103 0.632 4.640 -6.509 0.000 0.199 145 D C 1.685 178.092 176.300 0.178 0.000 0.978 145 D CA 1.335 55.430 54.000 0.159 0.000 0.829 145 D CB -0.642 40.259 40.800 0.168 0.000 0.981 145 D HN 0.508 nan 8.370 nan 0.000 0.464 146 F N 2.137 122.169 119.950 0.137 0.000 2.095 146 F HA -0.152 0.770 4.527 -6.008 0.000 0.298 146 F C 2.227 178.064 175.800 0.062 0.000 1.104 146 F CA 1.727 59.800 58.000 0.122 0.000 1.232 146 F CB -0.293 38.880 39.000 0.288 0.000 0.987 146 F HN -0.055 nan 8.300 nan 0.000 0.475 147 A N 0.091 122.918 122.820 0.012 0.000 1.902 147 A HA -0.249 0.166 4.320 -6.509 0.000 0.217 147 A C 2.278 179.760 177.584 -0.171 0.000 1.181 147 A CA 1.790 53.740 52.037 -0.146 0.000 0.623 147 A CB -1.131 17.883 19.000 0.023 0.000 0.818 147 A HN 0.635 nan 8.150 nan 0.000 0.443 148 E N -0.073 120.081 120.200 -0.076 0.000 2.085 148 E HA -0.187 0.258 4.350 -6.509 0.000 0.194 148 E C 1.927 178.471 176.600 -0.093 0.000 0.994 148 E CA 1.248 57.613 56.400 -0.058 0.000 0.801 148 E CB -0.232 29.463 29.700 -0.009 0.000 0.743 148 E HN 0.632 nan 8.360 nan 0.000 0.453 149 L N 0.439 121.587 121.223 -0.124 0.000 2.083 149 L HA -0.179 0.255 4.340 -6.509 0.000 0.209 149 L C 2.672 179.419 176.870 -0.205 0.000 1.083 149 L CA 0.413 55.172 54.840 -0.134 0.000 0.752 149 L CB -0.358 41.638 42.059 -0.105 0.000 0.899 149 L HN 0.274 nan 8.230 nan 0.000 0.433 150 L N 0.255 121.256 121.223 -0.371 0.000 2.017 150 L HA -0.207 0.228 4.340 -6.509 0.000 0.208 150 L C 2.342 179.122 176.870 -0.149 0.000 1.073 150 L CA 1.755 56.393 54.840 -0.338 0.000 0.745 150 L CB -0.365 41.378 42.059 -0.525 0.000 0.894 150 L HN 0.092 nan 8.230 nan 0.000 0.432 151 I N -0.623 119.870 120.570 -0.128 0.000 2.264 151 I HA -0.242 0.023 4.170 -6.509 0.000 0.248 151 I C 2.130 178.216 176.117 -0.052 0.000 1.111 151 I CA 1.433 62.698 61.300 -0.059 0.000 1.382 151 I CB -0.931 37.050 38.000 -0.031 0.000 1.060 151 I HN 0.448 nan 8.210 nan 0.000 0.418 152 G N -0.228 108.537 108.800 -0.060 0.000 2.985 152 G HA2 -0.077 -0.022 3.960 -6.509 0.000 0.209 152 G HA3 -0.077 -0.022 3.960 -6.509 0.000 0.209 152 G C 1.630 176.506 174.900 -0.039 0.000 1.165 152 G CA 0.601 45.675 45.100 -0.045 0.000 0.776 152 G HN 0.485 nan 8.290 nan 0.000 0.541 153 S N -0.553 115.120 115.700 -0.044 0.000 2.406 153 S HA 0.285 0.850 4.470 -6.509 0.000 0.228 153 S C 2.023 176.615 174.600 -0.013 0.000 1.020 153 S CA 1.262 59.441 58.200 -0.034 0.000 0.965 153 S CB -0.169 63.002 63.200 -0.048 0.000 0.798 153 S HN 1.384 nan 8.310 nan 0.000 0.488 154 G N 0.336 109.135 108.800 -0.002 0.000 2.176 154 G HA2 -0.197 -0.142 3.960 -6.509 0.000 0.232 154 G HA3 -0.197 -0.142 3.960 -6.509 0.000 0.232 154 G C 0.472 175.404 174.900 0.054 0.000 0.986 154 G CA 0.326 45.433 45.100 0.011 0.000 0.643 154 G HN 0.444 nan 8.290 nan 0.000 0.522 155 L N 0.587 121.867 121.223 0.096 0.000 2.131 155 L HA 0.340 0.775 4.340 -6.509 0.000 0.206 155 L C 1.990 179.112 176.870 0.420 0.000 1.087 155 L CA 1.918 56.898 54.840 0.232 0.000 0.767 155 L CB -0.237 41.990 42.059 0.279 0.000 0.917 155 L HN 0.668 nan 8.230 nan 0.000 0.441 156 V N -3.421 116.624 119.914 0.217 0.000 2.966 156 V HA 0.422 0.637 4.120 -6.509 0.000 0.317 156 V C 0.922 176.957 176.094 -0.099 0.000 1.070 156 V CA -1.070 61.231 62.300 0.003 0.000 1.008 156 V CB 1.563 33.264 31.823 -0.202 0.000 1.070 156 V HN 0.259 nan 8.190 nan 0.000 0.457 157 L N -0.782 120.297 121.223 -0.239 0.000 4.291 157 L HA -0.141 0.294 4.340 -6.509 0.000 0.413 157 L C -0.251 176.530 176.870 -0.147 0.000 1.162 157 L CA 0.750 55.429 54.840 -0.268 0.000 0.961 157 L CB -1.367 40.511 42.059 -0.302 0.000 2.095 157 L HN 0.925 nan 8.230 nan 0.000 0.838 158 Q N -0.077 119.682 119.800 -0.068 0.000 2.274 158 Q HA 0.252 0.687 4.340 -6.509 0.000 0.268 158 Q C 0.671 176.679 176.000 0.013 0.000 1.015 158 Q CA -0.051 55.738 55.803 -0.023 0.000 0.775 158 Q CB 1.675 30.419 28.738 0.010 0.000 1.256 158 Q HN 0.452 nan 8.270 nan 0.000 0.442 159 E N 0.504 120.699 120.200 -0.008 0.000 2.481 159 E HA -0.094 0.350 4.350 -6.509 0.000 0.195 159 E C -0.022 176.597 176.600 0.031 0.000 1.047 159 E CA 0.720 57.124 56.400 0.007 0.000 0.867 159 E CB 0.312 30.000 29.700 -0.019 0.000 0.858 159 E HN 0.411 nan 8.360 nan 0.000 0.513 160 E N 0.976 121.194 120.200 0.030 0.000 2.106 160 E HA -0.048 0.397 4.350 -6.509 0.000 0.192 160 E C 0.331 176.965 176.600 0.057 0.000 0.984 160 E CA 0.727 57.149 56.400 0.036 0.000 0.806 160 E CB 0.035 29.749 29.700 0.024 0.000 0.750 160 E HN 0.072 nan 8.360 nan 0.000 0.458 161 V N 2.094 122.055 119.914 0.078 0.000 2.432 161 V HA 0.142 0.357 4.120 -6.509 0.000 0.271 161 V C 0.111 176.294 176.094 0.148 0.000 1.046 161 V CA -0.308 62.046 62.300 0.090 0.000 0.945 161 V CB 1.305 33.198 31.823 0.116 0.000 0.992 161 V HN 0.078 nan 8.190 nan 0.000 0.471 162 T N 4.867 119.478 114.554 0.095 0.000 2.799 162 T HA 0.374 0.819 4.350 -6.509 0.000 0.286 162 T C -0.609 174.153 174.700 0.104 0.000 0.973 162 T CA -0.148 62.035 62.100 0.138 0.000 1.035 162 T CB 0.547 69.490 68.868 0.125 0.000 0.932 162 T HN 0.578 nan 8.240 nan 0.000 0.469 163 W N 3.029 124.390 121.300 0.103 0.000 2.496 163 W HA 0.621 1.363 4.660 -6.530 0.000 0.327 163 W C -0.437 176.139 176.519 0.095 0.000 1.086 163 W CA -0.913 56.526 57.345 0.157 0.000 1.222 163 W CB 0.838 30.486 29.460 0.313 0.000 1.304 163 W HN 0.301 nan 8.180 nan 0.000 0.547 164 I N 3.606 124.305 120.570 0.216 0.000 2.466 164 I HA 0.473 0.738 4.170 -6.509 0.000 0.289 164 I C 0.020 176.210 176.117 0.123 0.000 1.026 164 I CA -0.717 60.620 61.300 0.061 0.000 1.078 164 I CB 1.190 39.064 38.000 -0.210 0.000 1.249 164 I HN 0.470 nan 8.210 nan 0.000 0.429 165 T N 1.945 116.577 114.554 0.130 0.000 2.821 165 T HA 0.619 1.063 4.350 -6.509 0.000 0.306 165 T C -1.289 173.527 174.700 0.194 0.000 1.313 165 T CA -0.682 61.490 62.100 0.119 0.000 1.012 165 T CB 2.285 71.116 68.868 -0.063 0.000 1.298 165 T HN 0.215 nan 8.240 nan 0.000 0.502 166 F N 1.698 121.707 119.950 0.098 0.000 2.426 166 F HA 0.546 1.166 4.527 -6.512 0.000 0.348 166 F C 0.456 176.388 175.800 0.220 0.000 1.124 166 F CA -0.175 57.906 58.000 0.136 0.000 1.008 166 F CB 0.636 39.704 39.000 0.114 0.000 1.139 166 F HN 1.102 nan 8.300 nan 0.000 0.452 167 H N 2.847 121.928 119.070 0.019 0.000 2.862 167 H HA -0.184 0.467 4.556 -6.509 0.000 0.299 167 H C 0.134 175.596 175.328 0.223 0.000 0.877 167 H CA 0.632 56.792 56.048 0.186 0.000 0.955 167 H CB -0.042 29.907 29.762 0.312 0.000 1.579 167 H HN 0.631 nan 8.280 nan 0.000 0.321 168 S N 1.031 116.925 115.700 0.325 0.000 2.730 168 S HA 0.209 0.773 4.470 -6.509 0.000 0.244 168 S C 1.972 176.729 174.600 0.261 0.000 1.022 168 S CA 0.008 58.305 58.200 0.162 0.000 1.014 168 S CB 1.113 64.323 63.200 0.017 0.000 0.963 168 S HN 0.667 nan 8.310 nan 0.000 0.540 169 G N 1.322 110.318 108.800 0.327 0.000 2.421 169 G HA2 -0.124 -0.069 3.960 -6.509 0.000 0.216 169 G HA3 -0.124 -0.069 3.960 -6.509 0.000 0.216 169 G C 1.061 176.046 174.900 0.142 0.000 1.171 169 G CA 0.780 46.033 45.100 0.255 0.000 0.775 169 G HN 0.538 nan 8.290 nan 0.000 0.543 170 Y N 1.374 121.747 120.300 0.121 0.000 2.114 170 Y HA -0.104 0.537 4.550 -6.514 0.000 0.284 170 Y C 2.868 178.853 175.900 0.141 0.000 1.143 170 Y CA 1.433 59.560 58.100 0.046 0.000 1.135 170 Y CB -0.042 38.472 38.460 0.090 0.000 0.980 170 Y HN 0.140 nan 8.280 nan 0.000 0.499 171 D N -0.306 120.253 120.400 0.266 0.000 2.106 171 D HA -0.197 0.538 4.640 -6.509 0.000 0.191 171 D C 1.888 178.186 176.300 -0.003 0.000 0.997 171 D CA 1.606 55.651 54.000 0.076 0.000 0.834 171 D CB -0.708 39.977 40.800 -0.191 0.000 0.956 171 D HN 0.223 nan 8.370 nan 0.000 0.448 172 F N 0.971 120.938 119.950 0.028 0.000 2.325 172 F HA 0.112 0.733 4.527 -6.510 0.000 0.299 172 F C 2.389 178.199 175.800 0.016 0.000 1.090 172 F CA 0.287 58.188 58.000 -0.166 0.000 1.392 172 F CB -0.846 37.952 39.000 -0.335 0.000 1.053 172 F HN -0.086 nan 8.300 nan 0.000 0.521 173 A N -0.885 122.140 122.820 0.342 0.000 1.873 173 A HA -0.213 0.202 4.320 -6.509 0.000 0.215 173 A C 2.038 179.659 177.584 0.061 0.000 1.186 173 A CA 1.307 53.506 52.037 0.269 0.000 0.616 173 A CB -1.404 17.607 19.000 0.017 0.000 0.823 173 A HN 0.409 nan 8.150 nan 0.000 0.442 174 Y N -0.866 119.479 120.300 0.074 0.000 2.274 174 Y HA -0.189 0.469 4.550 -6.487 0.000 0.290 174 Y C 2.205 178.118 175.900 0.022 0.000 1.145 174 Y CA 0.880 58.992 58.100 0.019 0.000 1.203 174 Y CB -0.064 38.396 38.460 0.001 0.000 0.984 174 Y HN 0.233 nan 8.280 nan 0.000 0.533 175 L N -1.174 120.177 121.223 0.212 0.000 2.007 175 L HA -0.203 0.232 4.340 -6.509 0.000 0.205 175 L C 2.152 179.054 176.870 0.053 0.000 1.073 175 L CA 1.292 56.235 54.840 0.171 0.000 0.744 175 L CB -1.353 40.857 42.059 0.251 0.000 0.898 175 L HN 0.159 nan 8.230 nan 0.000 0.435 176 L N 0.097 121.330 121.223 0.016 0.000 2.021 176 L HA -0.288 0.147 4.340 -6.509 0.000 0.215 176 L C 2.565 179.373 176.870 -0.103 0.000 1.074 176 L CA 1.707 56.457 54.840 -0.151 0.000 0.760 176 L CB -1.283 40.683 42.059 -0.154 0.000 0.889 176 L HN 0.404 nan 8.230 nan 0.000 0.433 177 K N -0.652 119.739 120.400 -0.016 0.000 2.034 177 K HA -0.251 0.164 4.320 -6.509 0.000 0.214 177 K C 1.928 178.526 176.600 -0.003 0.000 1.051 177 K CA 2.062 58.346 56.287 -0.005 0.000 0.931 177 K CB -0.105 32.402 32.500 0.011 0.000 0.715 177 K HN 0.302 nan 8.250 nan 0.000 0.446 178 A N 0.549 123.380 122.820 0.019 0.000 1.968 178 A HA -0.051 0.363 4.320 -6.509 0.000 0.217 178 A C 2.088 179.661 177.584 -0.019 0.000 1.169 178 A CA 1.284 53.339 52.037 0.030 0.000 0.638 178 A CB -0.297 18.751 19.000 0.080 0.000 0.812 178 A HN 0.375 nan 8.150 nan 0.000 0.446 179 M N -0.290 119.252 119.600 -0.096 0.000 2.236 179 M HA -0.091 0.484 4.480 -6.509 0.000 0.266 179 M C 2.330 178.539 176.300 -0.150 0.000 1.070 179 M CA 1.850 57.047 55.300 -0.171 0.000 1.137 179 M CB -0.247 32.128 32.600 -0.375 0.000 1.378 179 M HN 0.654 nan 8.290 nan 0.000 0.426 180 T N -3.529 110.930 114.554 -0.160 0.000 3.035 180 T HA -0.005 0.439 4.350 -6.509 0.000 0.259 180 T C 1.026 175.701 174.700 -0.041 0.000 1.078 180 T CA 0.285 62.327 62.100 -0.096 0.000 1.132 180 T CB 0.130 68.936 68.868 -0.104 0.000 0.900 180 T HN 0.323 nan 8.240 nan 0.000 0.480 181 Q N 0.567 120.348 119.800 -0.030 0.000 2.489 181 Q HA -0.144 0.291 4.340 -6.509 0.000 0.259 181 Q C 0.020 176.020 176.000 -0.001 0.000 0.934 181 Q CA 1.175 56.975 55.803 -0.005 0.000 1.131 181 Q CB -2.453 26.286 28.738 0.002 0.000 1.472 181 Q HN 0.944 nan 8.270 nan 0.000 0.560 182 I N -4.471 116.095 120.570 -0.007 0.000 3.174 182 I HA 0.776 1.041 4.170 -6.509 0.000 0.313 182 I C -2.358 173.759 176.117 -0.000 0.000 1.155 182 I CA -2.903 58.396 61.300 -0.001 0.000 0.977 182 I CB 1.823 39.823 38.000 -0.001 0.000 1.248 182 I HN -0.320 nan 8.210 nan 0.000 0.453 183 P HA 0.338 nan 4.420 nan 0.000 0.272 183 P C -0.772 176.539 177.300 0.018 0.000 1.230 183 P CA -0.321 62.779 63.100 0.000 0.000 0.788 183 P CB 0.507 32.206 31.700 -0.002 0.000 0.949 184 L N 2.860 124.096 121.223 0.022 0.000 2.439 184 L HA 0.222 0.657 4.340 -6.509 0.000 0.269 184 L C -1.790 175.157 176.870 0.128 0.000 1.179 184 L CA -1.858 53.041 54.840 0.098 0.000 0.828 184 L CB -0.517 41.608 42.059 0.109 0.000 1.106 184 L HN 0.259 nan 8.230 nan 0.000 0.467 185 P HA -0.131 nan 4.420 nan 0.000 0.266 185 P C -0.038 177.414 177.300 0.254 0.000 1.180 185 P CA 0.355 63.581 63.100 0.210 0.000 0.765 185 P CB 0.631 32.478 31.700 0.245 0.000 0.806 186 A N 2.682 125.611 122.820 0.181 0.000 1.874 186 A HA -0.044 0.371 4.320 -6.509 0.000 0.214 186 A C 0.883 178.646 177.584 0.300 0.000 1.189 186 A CA 1.244 53.386 52.037 0.175 0.000 0.615 186 A CB -0.368 18.694 19.000 0.103 0.000 0.830 186 A HN 0.484 nan 8.150 nan 0.000 0.443 187 E N -1.376 118.962 120.200 0.230 0.000 2.231 187 E HA 0.281 0.726 4.350 -6.509 0.000 0.277 187 E C 0.218 176.848 176.600 0.050 0.000 0.999 187 E CA -0.606 55.914 56.400 0.200 0.000 0.827 187 E CB 1.001 30.767 29.700 0.110 0.000 1.101 187 E HN 0.412 nan 8.360 nan 0.000 0.393 188 Y N 3.212 123.349 120.300 -0.271 0.000 2.207 188 Y HA -0.243 0.402 4.550 -6.510 0.000 0.287 188 Y C 1.317 177.056 175.900 -0.268 0.000 1.156 188 Y CA 2.188 59.828 58.100 -0.767 0.000 1.182 188 Y CB 0.352 38.453 38.460 -0.598 0.000 0.979 188 Y HN 0.512 nan 8.280 nan 0.000 0.521 189 E N 0.373 120.486 120.200 -0.145 0.000 2.265 189 E HA -0.190 0.255 4.350 -6.509 0.000 0.196 189 E C 1.988 178.505 176.600 -0.137 0.000 0.996 189 E CA 1.285 57.603 56.400 -0.137 0.000 0.832 189 E CB -0.241 29.458 29.700 -0.002 0.000 0.756 189 E HN 0.737 nan 8.360 nan 0.000 0.491 190 E N -0.045 120.087 120.200 -0.114 0.000 2.051 190 E HA -0.147 0.298 4.350 -6.509 0.000 0.189 190 E C 1.693 178.227 176.600 -0.110 0.000 0.979 190 E CA 0.392 56.749 56.400 -0.071 0.000 0.803 190 E CB -0.181 29.514 29.700 -0.008 0.000 0.761 190 E HN 0.313 nan 8.360 nan 0.000 0.451 191 F N 0.562 120.322 119.950 -0.317 0.000 2.192 191 F HA -0.279 0.340 4.527 -6.513 0.000 0.301 191 F C 2.021 177.616 175.800 -0.342 0.000 1.079 191 F CA 1.853 59.660 58.000 -0.322 0.000 1.303 191 F CB -0.269 38.443 39.000 -0.479 0.000 1.024 191 F HN 0.173 nan 8.300 nan 0.000 0.494 192 Y N 0.600 120.598 120.300 -0.503 0.000 2.365 192 Y HA -0.040 0.606 4.550 -6.507 0.000 0.293 192 Y C 2.495 178.203 175.900 -0.320 0.000 1.119 192 Y CA 1.539 59.367 58.100 -0.454 0.000 1.203 192 Y CB -0.406 37.749 38.460 -0.508 0.000 1.026 192 Y HN -0.006 nan 8.280 nan 0.000 0.549 193 K N 0.461 120.768 120.400 -0.155 0.000 2.026 193 K HA -0.165 0.250 4.320 -6.509 0.000 0.208 193 K C 1.860 178.317 176.600 -0.239 0.000 1.048 193 K CA 2.007 58.203 56.287 -0.153 0.000 0.929 193 K CB -0.314 32.136 32.500 -0.084 0.000 0.713 193 K HN 0.403 nan 8.250 nan 0.000 0.439 194 I N 1.048 121.470 120.570 -0.246 0.000 2.202 194 I HA -0.280 -0.015 4.170 -6.509 0.000 0.242 194 I C 2.438 178.410 176.117 -0.242 0.000 1.091 194 I CA 0.582 61.763 61.300 -0.199 0.000 1.368 194 I CB -0.279 37.607 38.000 -0.190 0.000 1.058 194 I HN 0.171 nan 8.210 nan 0.000 0.410 195 L N 0.624 121.574 121.223 -0.456 0.000 2.010 195 L HA -0.327 0.108 4.340 -6.509 0.000 0.219 195 L C 2.536 179.182 176.870 -0.373 0.000 1.077 195 L CA 2.065 56.626 54.840 -0.465 0.000 0.773 195 L CB -0.471 41.157 42.059 -0.720 0.000 0.892 195 L HN 0.342 nan 8.230 nan 0.000 0.436 196 C N -0.742 118.257 119.300 -0.503 0.000 2.437 196 C HA -0.048 0.507 4.460 -6.509 0.000 0.283 196 C C 2.549 177.342 174.990 -0.328 0.000 1.424 196 C CA 0.399 59.156 59.018 -0.434 0.000 1.782 196 C CB -1.131 26.323 27.740 -0.477 0.000 1.833 196 C HN 0.565 nan 8.230 nan 0.000 0.532 197 I N -0.624 119.753 120.570 -0.322 0.000 2.133 197 I HA -0.201 0.064 4.170 -6.509 0.000 0.238 197 I C 2.066 177.860 176.117 -0.538 0.000 1.074 197 I CA 1.914 62.976 61.300 -0.396 0.000 1.342 197 I CB -0.484 37.261 38.000 -0.425 0.000 1.053 197 I HN 0.273 nan 8.210 nan 0.000 0.404 198 Y N -0.520 119.412 120.300 -0.613 0.000 2.457 198 Y HA 0.015 0.663 4.550 -6.503 0.000 0.292 198 Y C 0.460 175.603 175.900 -1.262 0.000 1.125 198 Y CA 0.523 58.037 58.100 -0.977 0.000 1.254 198 Y CB 0.125 37.786 38.460 -1.331 0.000 1.012 198 Y HN 0.008 nan 8.280 nan 0.000 0.555 199 F N 0.090 119.813 119.950 -0.379 0.000 2.584 199 F HA 0.362 0.978 4.527 -6.519 0.000 0.328 199 F C -2.047 173.537 175.800 -0.360 0.000 1.407 199 F CA -2.599 55.115 58.000 -0.476 0.000 1.145 199 F CB 0.660 39.122 39.000 -0.897 0.000 1.440 199 F HN -0.179 nan 8.300 nan 0.000 0.580 200 P HA -0.161 nan 4.420 nan 0.000 0.225 200 P C 0.100 177.337 177.300 -0.104 0.000 1.148 200 P CA 1.037 64.049 63.100 -0.147 0.000 0.779 200 P CB 0.547 32.169 31.700 -0.130 0.000 0.780 201 K N 0.939 121.317 120.400 -0.037 0.000 2.690 201 K HA 0.275 0.690 4.320 -6.509 0.000 0.243 201 K C -1.156 175.439 176.600 -0.008 0.000 0.982 201 K CA -0.578 55.679 56.287 -0.050 0.000 0.955 201 K CB 0.630 33.130 32.500 -0.001 0.000 1.185 201 K HN -0.018 nan 8.250 nan 0.000 0.467 202 N N 1.195 119.806 118.700 -0.148 0.000 2.331 202 N HA 0.319 1.153 4.740 -6.509 0.000 0.280 202 N C -1.875 173.494 175.510 -0.235 0.000 1.155 202 N CA -0.686 52.335 53.050 -0.048 0.000 0.822 202 N CB 0.900 39.447 38.487 0.100 0.000 1.619 202 N HN 0.099 nan 8.380 nan 0.000 0.476 203 Y N -0.287 120.058 120.300 0.076 0.000 2.328 203 Y HA 0.327 0.971 4.550 -6.511 0.000 0.336 203 Y C -0.651 175.307 175.900 0.096 0.000 0.960 203 Y CA -0.784 57.353 58.100 0.061 0.000 1.134 203 Y CB 1.631 40.093 38.460 0.003 0.000 1.166 203 Y HN 0.604 nan 8.280 nan 0.000 0.464 204 D N 3.747 124.303 120.400 0.259 0.000 2.347 204 D HA 0.218 0.953 4.640 -6.509 0.000 0.235 204 D C 0.875 177.267 176.300 0.154 0.000 1.149 204 D CA 0.137 54.252 54.000 0.191 0.000 0.850 204 D CB 0.815 41.723 40.800 0.180 0.000 1.061 204 D HN 0.598 nan 8.370 nan 0.000 0.487 205 I N 3.161 123.762 120.570 0.051 0.000 2.315 205 I HA -0.216 0.049 4.170 -6.509 0.000 0.248 205 I C 2.183 178.106 176.117 -0.323 0.000 1.117 205 I CA 0.596 61.893 61.300 -0.005 0.000 1.404 205 I CB -0.165 37.924 38.000 0.150 0.000 1.071 205 I HN 0.336 nan 8.210 nan 0.000 0.419 206 K N 1.367 121.281 120.400 -0.810 0.000 2.044 206 K HA -0.289 0.126 4.320 -6.509 0.000 0.210 206 K C 2.263 178.511 176.600 -0.587 0.000 1.049 206 K CA 1.906 57.598 56.287 -0.992 0.000 0.927 206 K CB -0.789 31.052 32.500 -1.098 0.000 0.713 206 K HN 0.334 nan 8.250 nan 0.000 0.443 207 Y N 0.429 120.525 120.300 -0.340 0.000 2.224 207 Y HA -0.132 0.512 4.550 -6.509 0.000 0.289 207 Y C 1.638 177.519 175.900 -0.032 0.000 1.146 207 Y CA 1.858 59.916 58.100 -0.070 0.000 1.182 207 Y CB -0.009 38.515 38.460 0.107 0.000 0.983 207 Y HN 0.076 nan 8.280 nan 0.000 0.524 208 I N -0.866 119.733 120.570 0.049 0.000 2.193 208 I HA -0.290 -0.026 4.170 -6.509 0.000 0.240 208 I C 2.208 178.303 176.117 -0.036 0.000 1.084 208 I CA 0.950 62.278 61.300 0.046 0.000 1.365 208 I CB -0.365 37.733 38.000 0.164 0.000 1.064 208 I HN 0.242 nan 8.210 nan 0.000 0.410 209 M N 0.430 119.993 119.600 -0.060 0.000 2.117 209 M HA -0.194 0.381 4.480 -6.509 0.000 0.262 209 M C 2.211 178.432 176.300 -0.131 0.000 1.065 209 M CA 1.814 57.082 55.300 -0.053 0.000 1.114 209 M CB -1.025 31.574 32.600 -0.002 0.000 1.361 209 M HN 0.106 nan 8.290 nan 0.000 0.408 210 K N 0.064 120.321 120.400 -0.239 0.000 2.102 210 K HA 0.146 0.561 4.320 -6.509 0.000 0.208 210 K C 1.938 178.423 176.600 -0.191 0.000 1.027 210 K CA 1.462 57.608 56.287 -0.237 0.000 0.958 210 K CB -0.650 31.593 32.500 -0.430 0.000 0.819 210 K HN 0.050 nan 8.250 nan 0.000 0.453 211 S N -0.116 115.422 115.700 -0.270 0.000 2.465 211 S HA -0.061 0.504 4.470 -6.509 0.000 0.241 211 S C 1.603 176.035 174.600 -0.280 0.000 1.000 211 S CA 1.232 59.261 58.200 -0.286 0.000 0.964 211 S CB -0.081 62.756 63.200 -0.604 0.000 0.763 211 S HN 0.167 nan 8.310 nan 0.000 0.512 212 V N 0.094 119.856 119.914 -0.253 0.000 2.950 212 V HA 0.223 0.438 4.120 -6.509 0.000 0.231 212 V C 1.373 177.410 176.094 -0.095 0.000 1.205 212 V CA 0.485 62.706 62.300 -0.132 0.000 1.239 212 V CB -0.252 31.546 31.823 -0.041 0.000 1.050 212 V HN 0.322 nan 8.190 nan 0.000 0.498 213 L N 0.637 121.797 121.223 -0.105 0.000 2.611 213 L HA 0.302 0.737 4.340 -6.509 0.000 0.229 213 L C 0.930 177.715 176.870 -0.142 0.000 1.137 213 L CA 0.370 55.116 54.840 -0.156 0.000 0.901 213 L CB -0.850 41.078 42.059 -0.218 0.000 1.098 213 L HN 0.554 nan 8.230 nan 0.000 0.456 214 N N 1.931 120.565 118.700 -0.110 0.000 2.725 214 N HA -0.226 0.608 4.740 -6.509 0.000 0.251 214 N C -0.186 175.281 175.510 -0.072 0.000 1.031 214 N CA 0.007 53.008 53.050 -0.081 0.000 0.720 214 N CB -0.520 37.929 38.487 -0.064 0.000 0.930 214 N HN 0.374 nan 8.380 nan 0.000 0.543 215 N N 0.093 118.746 118.700 -0.079 0.000 2.446 215 N HA 0.231 1.066 4.740 -6.509 0.000 0.265 215 N C 0.224 175.715 175.510 -0.031 0.000 0.975 215 N CA -0.321 52.699 53.050 -0.049 0.000 0.928 215 N CB 1.508 39.966 38.487 -0.048 0.000 1.160 215 N HN 0.084 nan 8.380 nan 0.000 0.495 216 S N 2.072 117.771 115.700 -0.002 0.000 2.458 216 S HA 0.072 0.637 4.470 -6.509 0.000 0.223 216 S C 0.495 175.131 174.600 0.059 0.000 1.019 216 S CA 0.229 58.442 58.200 0.021 0.000 0.937 216 S CB 0.190 63.412 63.200 0.038 0.000 0.788 216 S HN 0.533 nan 8.310 nan 0.000 0.511 217 K N 1.683 122.119 120.400 0.061 0.000 2.559 217 K HA 0.140 0.555 4.320 -6.509 0.000 0.279 217 K C 0.752 177.429 176.600 0.128 0.000 0.967 217 K CA 0.182 56.513 56.287 0.074 0.000 1.000 217 K CB 0.088 32.620 32.500 0.053 0.000 0.890 217 K HN 0.287 nan 8.250 nan 0.000 0.501 218 G N 1.185 110.031 108.800 0.077 0.000 2.547 218 G HA2 0.152 0.206 3.960 -6.509 0.000 0.291 218 G HA3 0.152 0.206 3.960 -6.509 0.000 0.291 218 G C 0.820 175.609 174.900 -0.186 0.000 1.211 218 G CA -0.694 44.420 45.100 0.023 0.000 0.950 218 G HN 0.535 nan 8.290 nan 0.000 0.504 219 L N -0.116 120.745 121.223 -0.602 0.000 1.987 219 L HA -0.263 0.172 4.340 -6.509 0.000 0.230 219 L C 2.946 179.638 176.870 -0.297 0.000 1.089 219 L CA 2.901 57.314 54.840 -0.711 0.000 0.802 219 L CB -0.692 40.892 42.059 -0.792 0.000 0.905 219 L HN 0.691 nan 8.230 nan 0.000 0.441 220 Q N -0.922 118.736 119.800 -0.237 0.000 2.124 220 Q HA -0.206 0.229 4.340 -6.509 0.000 0.202 220 Q C 1.785 177.730 176.000 -0.092 0.000 0.977 220 Q CA 2.024 57.735 55.803 -0.154 0.000 0.850 220 Q CB -0.274 28.366 28.738 -0.163 0.000 0.901 220 Q HN 0.646 nan 8.270 nan 0.000 0.429 221 D N -0.066 120.290 120.400 -0.074 0.000 2.104 221 D HA -0.172 0.563 4.640 -6.509 0.000 0.194 221 D C 1.834 178.130 176.300 -0.006 0.000 0.994 221 D CA 1.402 55.384 54.000 -0.029 0.000 0.830 221 D CB -0.250 40.544 40.800 -0.011 0.000 0.959 221 D HN 0.384 nan 8.370 nan 0.000 0.452 222 I N 1.271 121.840 120.570 -0.002 0.000 2.226 222 I HA -0.262 0.003 4.170 -6.509 0.000 0.245 222 I C 2.524 178.661 176.117 0.034 0.000 1.100 222 I CA 1.019 62.344 61.300 0.043 0.000 1.374 222 I CB -0.294 37.760 38.000 0.090 0.000 1.057 222 I HN -0.073 nan 8.210 nan 0.000 0.413 223 A N 0.534 123.351 122.820 -0.006 0.000 1.917 223 A HA -0.272 0.143 4.320 -6.509 0.000 0.219 223 A C 1.951 179.538 177.584 0.005 0.000 1.182 223 A CA 2.324 54.358 52.037 -0.004 0.000 0.633 223 A CB -0.575 18.398 19.000 -0.046 0.000 0.819 223 A HN 0.373 nan 8.150 nan 0.000 0.448 224 D N -0.162 120.236 120.400 -0.003 0.000 2.120 224 D HA -0.075 0.660 4.640 -6.509 0.000 0.202 224 D C 1.289 177.601 176.300 0.019 0.000 0.972 224 D CA 1.182 55.185 54.000 0.004 0.000 0.837 224 D CB -0.506 40.290 40.800 -0.007 0.000 0.989 224 D HN 0.334 nan 8.370 nan 0.000 0.469 225 D N 0.208 120.625 120.400 0.027 0.000 2.265 225 D HA -0.098 0.637 4.640 -6.509 0.000 0.208 225 D C 1.835 178.164 176.300 0.048 0.000 0.977 225 D CA 0.474 54.498 54.000 0.039 0.000 0.871 225 D CB -0.046 40.784 40.800 0.050 0.000 0.925 225 D HN 0.273 nan 8.370 nan 0.000 0.485 226 L N -0.437 120.815 121.223 0.049 0.000 2.585 226 L HA 0.119 0.554 4.340 -6.509 0.000 0.226 226 L C 0.156 177.046 176.870 0.033 0.000 1.113 226 L CA 0.020 54.888 54.840 0.046 0.000 0.876 226 L CB -0.042 42.050 42.059 0.055 0.000 1.072 226 L HN -0.104 nan 8.230 nan 0.000 0.468 227 Q N 0.865 120.683 119.800 0.031 0.000 2.460 227 Q HA -0.181 0.254 4.340 -6.509 0.000 0.311 227 Q C -0.397 175.630 176.000 0.044 0.000 1.396 227 Q CA 0.485 56.308 55.803 0.033 0.000 0.838 227 Q CB -1.571 27.184 28.738 0.027 0.000 1.140 227 Q HN 0.472 nan 8.270 nan 0.000 0.415 228 I N 1.027 121.623 120.570 0.042 0.000 2.304 228 I HA 0.125 0.390 4.170 -6.509 0.000 0.291 228 I C 0.583 176.735 176.117 0.058 0.000 1.018 228 I CA -0.728 60.604 61.300 0.053 0.000 1.260 228 I CB 0.595 38.620 38.000 0.041 0.000 1.390 228 I HN 0.191 nan 8.210 nan 0.000 0.475 229 H N 7.222 126.288 119.070 -0.006 0.000 3.026 229 H HA 0.104 0.756 4.556 -6.508 0.000 0.289 229 H C 0.198 175.516 175.328 -0.018 0.000 1.022 229 H CA -0.074 55.966 56.048 -0.014 0.000 1.477 229 H CB 0.404 30.157 29.762 -0.015 0.000 1.510 229 H HN 0.438 nan 8.280 nan 0.000 0.535 230 R N 5.922 126.138 120.500 -0.473 0.000 2.316 230 R HA 0.146 0.581 4.340 -6.509 0.000 0.314 230 R C -0.615 175.391 176.300 -0.491 0.000 1.069 230 R CA -0.329 55.546 56.100 -0.375 0.000 0.959 230 R CB 0.111 30.256 30.300 -0.258 0.000 0.987 230 R HN 0.712 nan 8.270 nan 0.000 0.446 231 I N 5.690 126.113 120.570 -0.245 0.000 2.281 231 I HA 0.289 0.553 4.170 -6.509 0.000 0.293 231 I C 0.667 176.714 176.117 -0.116 0.000 1.085 231 I CA 0.463 61.678 61.300 -0.143 0.000 1.257 231 I CB 1.000 38.969 38.000 -0.053 0.000 1.430 231 I HN 1.010 nan 8.210 nan 0.000 0.489 232 G N 7.456 116.190 108.800 -0.111 0.000 2.525 232 G HA2 -0.082 -0.028 3.960 -6.509 0.000 0.685 232 G HA3 -0.082 -0.028 3.960 -6.509 0.000 0.685 232 G C -3.243 171.602 174.900 -0.092 0.000 1.290 232 G CA -1.191 43.856 45.100 -0.088 0.000 0.915 232 G HN 0.367 nan 8.290 nan 0.000 0.548 233 P HA 0.459 nan 4.420 nan 0.000 0.282 233 P C -0.063 177.186 177.300 -0.084 0.000 1.249 233 P CA -0.432 62.629 63.100 -0.066 0.000 0.806 233 P CB 1.063 32.738 31.700 -0.042 0.000 0.984 234 Q N 1.368 121.107 119.800 -0.101 0.000 2.479 234 Q HA -0.062 0.373 4.340 -6.509 0.000 0.267 234 Q C 0.239 176.174 176.000 -0.108 0.000 1.071 234 Q CA 0.380 56.075 55.803 -0.180 0.000 0.935 234 Q CB 0.000 28.602 28.738 -0.227 0.000 1.295 234 Q HN 0.520 nan 8.270 nan 0.000 0.476 235 H N 0.038 119.049 119.070 -0.099 0.000 3.047 235 H HA -0.180 0.469 4.556 -6.512 0.000 0.263 235 H C -0.966 174.291 175.328 -0.118 0.000 1.168 235 H CA 1.274 57.253 56.048 -0.115 0.000 1.152 235 H CB -1.086 28.607 29.762 -0.115 0.000 1.278 235 H HN 0.629 nan 8.280 nan 0.000 0.339 236 Q N -0.937 118.845 119.800 -0.030 0.000 2.333 236 Q HA 0.627 1.062 4.340 -6.509 0.000 0.267 236 Q C 1.060 177.032 176.000 -0.046 0.000 1.012 236 Q CA 0.257 56.031 55.803 -0.048 0.000 0.824 236 Q CB 2.021 30.726 28.738 -0.054 0.000 1.290 236 Q HN 0.234 nan 8.270 nan 0.000 0.449 237 A N 2.791 125.590 122.820 -0.036 0.000 1.908 237 A HA -0.172 0.243 4.320 -6.509 0.000 0.218 237 A C 1.767 179.363 177.584 0.020 0.000 1.181 237 A CA 2.219 54.258 52.037 0.002 0.000 0.627 237 A CB -0.935 18.084 19.000 0.031 0.000 0.818 237 A HN 0.940 nan 8.150 nan 0.000 0.445 238 G N -0.902 107.897 108.800 -0.003 0.000 2.453 238 G HA2 -0.228 -0.173 3.960 -6.509 0.000 0.215 238 G HA3 -0.228 -0.173 3.960 -6.509 0.000 0.215 238 G C 1.979 176.872 174.900 -0.012 0.000 1.201 238 G CA 1.591 46.691 45.100 -0.000 0.000 0.784 238 G HN 0.627 nan 8.290 nan 0.000 0.545 239 S N 0.369 116.044 115.700 -0.042 0.000 2.382 239 S HA -0.137 0.428 4.470 -6.509 0.000 0.228 239 S C 2.016 176.587 174.600 -0.047 0.000 1.027 239 S CA 1.964 60.131 58.200 -0.055 0.000 0.991 239 S CB -0.419 62.734 63.200 -0.078 0.000 0.823 239 S HN 0.332 nan 8.310 nan 0.000 0.469 240 D N 1.162 121.536 120.400 -0.044 0.000 2.149 240 D HA 0.089 0.824 4.640 -6.509 0.000 0.201 240 D C 2.216 178.520 176.300 0.008 0.000 0.972 240 D CA 1.184 55.157 54.000 -0.045 0.000 0.835 240 D CB -0.572 40.194 40.800 -0.057 0.000 0.966 240 D HN 0.511 nan 8.370 nan 0.000 0.476 241 A N 0.819 123.664 122.820 0.042 0.000 1.898 241 A HA -0.121 0.294 4.320 -6.509 0.000 0.216 241 A C 2.088 179.724 177.584 0.087 0.000 1.181 241 A CA 0.778 52.866 52.037 0.085 0.000 0.620 241 A CB -0.621 18.449 19.000 0.117 0.000 0.819 241 A HN 0.210 nan 8.150 nan 0.000 0.442 242 L N -0.660 120.600 121.223 0.061 0.000 2.012 242 L HA -0.139 0.296 4.340 -6.509 0.000 0.210 242 L C 2.239 179.149 176.870 0.066 0.000 1.073 242 L CA 2.000 56.875 54.840 0.057 0.000 0.748 242 L CB -0.905 41.162 42.059 0.014 0.000 0.891 242 L HN 0.326 nan 8.230 nan 0.000 0.431 243 L N -0.841 120.400 121.223 0.030 0.000 2.079 243 L HA -0.204 0.231 4.340 -6.509 0.000 0.210 243 L C 2.390 179.307 176.870 0.078 0.000 1.081 243 L CA 2.334 57.189 54.840 0.025 0.000 0.752 243 L CB -1.061 40.976 42.059 -0.036 0.000 0.896 243 L HN 0.358 nan 8.230 nan 0.000 0.433 244 T N -0.409 114.201 114.554 0.094 0.000 2.652 244 T HA -0.214 0.231 4.350 -6.509 0.000 0.267 244 T C 1.915 176.746 174.700 0.218 0.000 1.039 244 T CA 1.473 63.670 62.100 0.162 0.000 1.153 244 T CB -0.606 68.359 68.868 0.163 0.000 0.863 244 T HN 0.517 nan 8.240 nan 0.000 0.428 245 A N 2.082 125.030 122.820 0.213 0.000 1.859 245 A HA -0.224 0.191 4.320 -6.509 0.000 0.217 245 A C 2.388 180.245 177.584 0.454 0.000 1.198 245 A CA 1.926 54.158 52.037 0.325 0.000 0.629 245 A CB -0.649 18.520 19.000 0.282 0.000 0.830 245 A HN 0.457 nan 8.150 nan 0.000 0.446 246 R N -0.790 119.891 120.500 0.300 0.000 2.081 246 R HA -0.064 0.370 4.340 -6.509 0.000 0.235 246 R C 2.126 178.577 176.300 0.252 0.000 1.131 246 R CA 1.523 57.783 56.100 0.268 0.000 0.960 246 R CB -0.586 29.801 30.300 0.146 0.000 0.856 246 R HN 0.589 nan 8.270 nan 0.000 0.436 247 I N 0.355 121.050 120.570 0.208 0.000 2.118 247 I HA -0.353 -0.089 4.170 -6.509 0.000 0.241 247 I C 2.318 178.553 176.117 0.196 0.000 1.070 247 I CA 1.578 62.989 61.300 0.186 0.000 1.327 247 I CB -0.343 37.772 38.000 0.191 0.000 1.034 247 I HN 0.095 nan 8.210 nan 0.000 0.405 248 F N 1.386 121.377 119.950 0.068 0.000 2.065 248 F HA -0.319 0.305 4.527 -6.505 0.000 0.298 248 F C 2.090 177.788 175.800 -0.169 0.000 1.112 248 F CA 1.853 59.795 58.000 -0.096 0.000 1.212 248 F CB -0.548 38.307 39.000 -0.243 0.000 0.975 248 F HN -0.089 nan 8.300 nan 0.000 0.476 249 F N 0.495 120.452 119.950 0.010 0.000 2.206 249 F HA -0.073 0.547 4.527 -6.512 0.000 0.298 249 F C 2.457 178.173 175.800 -0.140 0.000 1.090 249 F CA 1.442 59.370 58.000 -0.120 0.000 1.323 249 F CB -0.938 38.100 39.000 0.064 0.000 1.028 249 F HN 0.007 nan 8.300 nan 0.000 0.492 250 E N 0.954 121.213 120.200 0.097 0.000 2.038 250 E HA -0.217 0.228 4.350 -6.509 0.000 0.195 250 E C 2.053 178.588 176.600 -0.110 0.000 1.000 250 E CA 1.482 57.881 56.400 -0.002 0.000 0.803 250 E CB -0.569 29.143 29.700 0.021 0.000 0.750 250 E HN 0.267 nan 8.360 nan 0.000 0.448 251 I N 0.719 121.240 120.570 -0.081 0.000 2.208 251 I HA -0.237 0.028 4.170 -6.509 0.000 0.245 251 I C 2.593 178.697 176.117 -0.023 0.000 1.097 251 I CA 1.380 62.668 61.300 -0.020 0.000 1.363 251 I CB -0.384 37.689 38.000 0.121 0.000 1.051 251 I HN 0.106 nan 8.210 nan 0.000 0.413 252 R N -0.115 120.224 120.500 -0.268 0.000 2.120 252 R HA -0.163 0.272 4.340 -6.509 0.000 0.234 252 R C 2.445 178.716 176.300 -0.049 0.000 1.123 252 R CA 1.736 57.670 56.100 -0.277 0.000 0.975 252 R CB -0.106 29.787 30.300 -0.679 0.000 0.866 252 R HN 0.559 nan 8.270 nan 0.000 0.446 253 S N -0.437 115.216 115.700 -0.078 0.000 2.387 253 S HA -0.004 0.561 4.470 -6.509 0.000 0.221 253 S C 1.988 176.521 174.600 -0.112 0.000 1.041 253 S CA 0.052 58.221 58.200 -0.053 0.000 0.959 253 S CB -0.192 62.986 63.200 -0.036 0.000 0.843 253 S HN 0.287 nan 8.310 nan 0.000 0.488 254 R N -0.274 120.067 120.500 -0.264 0.000 2.091 254 R HA -0.034 0.401 4.340 -6.509 0.000 0.238 254 R C 1.365 177.403 176.300 -0.437 0.000 1.136 254 R CA 1.856 57.662 56.100 -0.490 0.000 0.959 254 R CB -0.274 29.434 30.300 -0.986 0.000 0.856 254 R HN 0.588 nan 8.270 nan 0.000 0.437 255 Y N -3.350 116.912 120.300 -0.063 0.000 2.430 255 Y HA 0.190 0.834 4.550 -6.510 0.000 0.254 255 Y C 0.868 176.503 175.900 -0.443 0.000 1.088 255 Y CA -0.319 57.628 58.100 -0.255 0.000 1.267 255 Y CB 0.392 38.643 38.460 -0.349 0.000 1.204 255 Y HN -0.095 nan 8.280 nan 0.000 0.515 256 F N 0.078 120.051 119.950 0.038 0.000 2.706 256 F HA 0.241 0.864 4.527 -6.508 0.000 0.313 256 F C -0.082 175.710 175.800 -0.014 0.000 1.096 256 F CA -0.692 57.312 58.000 0.006 0.000 1.219 256 F CB 0.322 39.297 39.000 -0.041 0.000 1.051 256 F HN -0.148 nan 8.300 nan 0.000 0.568 257 D N 1.401 121.857 120.400 0.093 0.000 2.890 257 D HA -0.208 0.527 4.640 -6.509 0.000 0.226 257 D C 1.524 177.865 176.300 0.068 0.000 1.207 257 D CA 1.170 55.202 54.000 0.054 0.000 0.764 257 D CB -0.922 39.903 40.800 0.041 0.000 0.948 257 D HN 0.687 nan 8.370 nan 0.000 0.404 258 G N -0.082 108.750 108.800 0.053 0.000 2.302 258 G HA2 -0.347 -0.292 3.960 -6.509 0.000 0.263 258 G HA3 -0.347 -0.292 3.960 -6.509 0.000 0.263 258 G C 0.387 175.306 174.900 0.033 0.000 0.995 258 G CA 0.724 45.848 45.100 0.039 0.000 0.622 258 G HN 0.814 nan 8.290 nan 0.000 0.538 259 S N 0.532 116.264 115.700 0.053 0.000 2.707 259 S HA 0.634 1.199 4.470 -6.509 0.000 0.312 259 S C 0.150 174.741 174.600 -0.015 0.000 1.116 259 S CA -0.772 57.449 58.200 0.035 0.000 1.078 259 S CB 0.356 63.599 63.200 0.072 0.000 0.997 259 S HN 0.329 nan 8.310 nan 0.000 0.477 260 I N 4.325 124.785 120.570 -0.182 0.000 2.505 260 I HA 0.061 0.326 4.170 -6.509 0.000 0.287 260 I C 0.883 176.927 176.117 -0.122 0.000 1.104 260 I CA -0.002 61.040 61.300 -0.431 0.000 1.387 260 I CB 0.232 37.831 38.000 -0.669 0.000 1.404 260 I HN 0.705 nan 8.210 nan 0.000 0.528 261 D N 5.253 125.609 120.400 -0.073 0.000 2.570 261 D HA -0.113 0.622 4.640 -6.509 0.000 0.243 261 D C 1.165 177.561 176.300 0.160 0.000 1.171 261 D CA 0.328 54.403 54.000 0.125 0.000 0.879 261 D CB 0.869 41.819 40.800 0.250 0.000 1.143 261 D HN 0.611 nan 8.370 nan 0.000 0.511 262 S N 3.806 119.607 115.700 0.168 0.000 2.603 262 S HA -0.059 0.506 4.470 -6.509 0.000 0.220 262 S C 1.623 176.304 174.600 0.134 0.000 0.967 262 S CA -0.247 58.062 58.200 0.182 0.000 0.920 262 S CB 0.087 63.370 63.200 0.138 0.000 0.773 262 S HN 0.566 nan 8.310 nan 0.000 0.529 263 R N 0.759 121.346 120.500 0.145 0.000 2.285 263 R HA 0.151 0.586 4.340 -6.509 0.000 0.213 263 R C 1.168 177.564 176.300 0.160 0.000 1.068 263 R CA 0.965 57.145 56.100 0.134 0.000 1.004 263 R CB -0.251 30.136 30.300 0.144 0.000 0.873 263 R HN 0.524 nan 8.270 nan 0.000 0.467 264 M N 0.350 120.078 119.600 0.214 0.000 2.428 264 M HA 0.097 0.672 4.480 -6.509 0.000 0.239 264 M C -0.115 176.254 176.300 0.116 0.000 1.121 264 M CA -0.396 55.066 55.300 0.270 0.000 1.019 264 M CB 0.454 33.301 32.600 0.412 0.000 1.485 264 M HN -0.068 nan 8.290 nan 0.000 0.484 265 L N 2.446 123.665 121.223 -0.007 0.000 2.499 265 L HA 0.066 0.501 4.340 -6.509 0.000 0.273 265 L C 0.392 177.155 176.870 -0.178 0.000 1.195 265 L CA 0.931 55.594 54.840 -0.295 0.000 0.882 265 L CB -0.173 41.727 42.059 -0.265 0.000 1.133 265 L HN 0.407 nan 8.230 nan 0.000 0.483 266 N N 0.924 119.501 118.700 -0.206 0.000 2.828 266 N HA -0.185 0.650 4.740 -6.509 0.000 0.248 266 N C -0.621 174.881 175.510 -0.013 0.000 1.044 266 N CA 0.892 53.884 53.050 -0.096 0.000 0.851 266 N CB -0.943 37.506 38.487 -0.064 0.000 1.136 266 N HN 0.581 nan 8.380 nan 0.000 0.572 267 Q N 0.609 120.301 119.800 -0.179 0.000 2.295 267 Q HA 0.352 0.787 4.340 -6.509 0.000 0.259 267 Q C 0.399 176.197 176.000 -0.337 0.000 0.976 267 Q CA 0.158 55.690 55.803 -0.452 0.000 0.923 267 Q CB 0.889 28.883 28.738 -1.241 0.000 1.185 267 Q HN 0.373 nan 8.270 nan 0.000 0.410 268 L N 3.408 124.583 121.223 -0.081 0.000 2.272 268 L HA 0.263 0.698 4.340 -6.509 0.000 0.289 268 L C -0.333 176.631 176.870 0.157 0.000 1.032 268 L CA -1.067 53.848 54.840 0.125 0.000 0.810 268 L CB 0.655 42.893 42.059 0.297 0.000 1.205 268 L HN 0.575 nan 8.230 nan 0.000 0.422 269 Y N 3.210 123.568 120.300 0.096 0.000 2.650 269 Y HA 0.294 0.938 4.550 -6.510 0.000 0.342 269 Y C 1.059 176.974 175.900 0.025 0.000 1.110 269 Y CA 0.684 58.832 58.100 0.081 0.000 1.438 269 Y CB 0.333 38.730 38.460 -0.106 0.000 1.181 269 Y HN 0.798 nan 8.280 nan 0.000 0.526 270 G N 5.110 113.632 108.800 -0.463 0.000 2.140 270 G HA2 -0.187 -0.132 3.960 -6.509 0.000 0.211 270 G HA3 -0.187 -0.132 3.960 -6.509 0.000 0.211 270 G C -0.674 174.162 174.900 -0.108 0.000 1.013 270 G CA 0.068 44.951 45.100 -0.361 0.000 0.705 270 G HN 0.690 nan 8.290 nan 0.000 0.508 271 L N 0.000 121.120 121.223 -0.171 0.000 2.949 271 L HA 0.000 0.435 4.340 -6.509 0.000 0.249 271 L CA 0.000 54.594 54.840 -0.410 0.000 0.813 271 L CB 0.000 41.893 42.059 -0.277 0.000 0.961 271 L HN 0.000 nan 8.230 nan 0.000 0.502