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 1nqi_1_D DATA FIRST_RESID 131 DATA SEQUENCE LTAcPEESPL LVGPMLIEFN IPVDLKLVEQ QNPKVKLGGR YTPMDcISPH DATA SEQUENCE KVAIIIPFRN RQEHLKYWLY YLHPILQRQQ LDYGIYVINQ AGESMFNRAK DATA SEQUENCE LLNVGFKEAL KDYDYNcFVF SDVDLIPMND HNTYRcFSQP RHISVAMDKF DATA SEQUENCE GFSLPYVQYF GGVSALSKQQ FLSINGFPNN YWGWGGEDDD IYNRLAFRGM DATA SEQUENCE SVSRPNAVIG KCRMIRHSRD KKNEPNPQRF DRIAHTKETM LSDGLNSLTY DATA SEQUENCE MVLEVQRYPL YTKITVDIGT PS 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 131 L HA 0.000 nan 4.340 nan 0.000 0.249 131 L C 0.000 176.858 176.870 -0.020 0.000 1.165 131 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 131 L CB 0.000 42.045 42.059 -0.024 0.000 0.961 132 T N -1.655 112.888 114.554 -0.018 0.000 2.923 132 T HA 0.837 5.186 4.350 -0.002 0.000 0.281 132 T C 0.531 175.219 174.700 -0.021 0.000 0.995 132 T CA -0.168 61.921 62.100 -0.017 0.000 0.985 132 T CB 2.438 71.299 68.868 -0.012 0.000 1.114 132 T HN 0.403 nan 8.240 nan 0.000 0.548 133 A N -0.015 122.791 122.820 -0.023 0.000 2.332 133 A HA 0.516 4.835 4.320 -0.002 0.000 0.258 133 A C 0.624 178.193 177.584 -0.025 0.000 1.087 133 A CA -0.760 51.258 52.037 -0.031 0.000 0.802 133 A CB -0.421 18.558 19.000 -0.036 0.000 1.042 133 A HN 1.047 nan 8.150 nan 0.000 0.489 134 c N 2.530 121.110 118.600 -0.033 0.000 2.539 134 c HA 0.478 5.047 4.570 -0.002 0.000 0.392 134 c C -1.475 172.610 174.090 -0.009 0.000 1.269 134 c CA -0.626 55.694 56.329 -0.014 0.000 2.250 134 c CB -0.050 42.455 42.510 -0.008 0.000 2.584 134 c HN 0.780 nan 8.230 nan 0.000 0.589 135 P HA 0.021 nan 4.420 nan 0.000 0.269 135 P C 0.621 177.935 177.300 0.024 0.000 1.211 135 P CA 0.384 63.493 63.100 0.014 0.000 0.781 135 P CB 0.614 32.326 31.700 0.019 0.000 0.877 136 E N 0.239 120.456 120.200 0.027 0.000 2.058 136 E HA -0.170 4.179 4.350 -0.002 0.000 0.194 136 E C 0.764 177.400 176.600 0.060 0.000 0.997 136 E CA 1.342 57.767 56.400 0.043 0.000 0.801 136 E CB 0.291 30.015 29.700 0.040 0.000 0.746 136 E HN 0.598 nan 8.360 nan 0.000 0.450 137 E N 0.503 120.732 120.200 0.049 0.000 2.207 137 E HA 0.208 4.557 4.350 -0.002 0.000 0.270 137 E C -1.200 175.415 176.600 0.025 0.000 0.927 137 E CA -0.336 56.090 56.400 0.042 0.000 0.799 137 E CB 1.796 31.529 29.700 0.053 0.000 1.172 137 E HN -0.126 nan 8.360 nan 0.000 0.404 138 S N 3.189 118.890 115.700 0.001 0.000 2.537 138 S HA 0.289 4.758 4.470 -0.002 0.000 0.275 138 S C -1.599 172.989 174.600 -0.020 0.000 1.272 138 S CA -1.481 56.716 58.200 -0.004 0.000 1.050 138 S CB 1.140 64.334 63.200 -0.010 0.000 0.961 138 S HN 0.498 nan 8.310 nan 0.000 0.496 139 P HA 0.050 nan 4.420 nan 0.000 0.241 139 P C 1.045 178.339 177.300 -0.010 0.000 1.191 139 P CA 0.467 63.568 63.100 0.001 0.000 0.771 139 P CB 0.068 31.774 31.700 0.010 0.000 0.929 140 L N -1.406 119.805 121.223 -0.021 0.000 2.270 140 L HA 0.009 4.348 4.340 -0.002 0.000 0.210 140 L C 0.985 177.825 176.870 -0.050 0.000 1.104 140 L CA -0.100 54.724 54.840 -0.027 0.000 0.804 140 L CB -0.865 41.180 42.059 -0.023 0.000 0.937 140 L HN -0.083 nan 8.230 nan 0.000 0.450 141 L N -0.157 121.011 121.223 -0.091 0.000 2.605 141 L HA -0.142 4.197 4.340 -0.002 0.000 0.296 141 L C 1.081 177.918 176.870 -0.055 0.000 1.255 141 L CA 0.830 55.581 54.840 -0.149 0.000 0.879 141 L CB 0.402 42.225 42.059 -0.393 0.000 1.124 141 L HN -0.172 nan 8.230 nan 0.000 0.507 142 V N 1.630 121.528 119.914 -0.026 0.000 3.645 142 V HA 0.408 4.527 4.120 -0.002 0.000 0.275 142 V C 1.165 177.311 176.094 0.086 0.000 1.356 142 V CA 1.015 63.330 62.300 0.025 0.000 1.051 142 V CB 0.036 31.857 31.823 -0.004 0.000 0.828 142 V HN 1.179 nan 8.190 nan 0.000 0.441 143 G N 1.676 110.577 108.800 0.169 0.000 2.520 143 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.248 143 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.248 143 G C -2.419 172.541 174.900 0.100 0.000 1.161 143 G CA -0.087 45.157 45.100 0.239 0.000 0.946 143 G HN 0.317 nan 8.290 nan 0.000 0.565 144 P HA 0.466 nan 4.420 nan 0.000 0.276 144 P C -0.271 177.019 177.300 -0.016 0.000 1.230 144 P CA 0.410 63.506 63.100 -0.006 0.000 0.776 144 P CB 1.178 32.857 31.700 -0.035 0.000 0.888 145 M N 3.009 122.589 119.600 -0.033 0.000 2.619 145 M HA 0.510 4.989 4.480 -0.002 0.000 0.297 145 M C -1.599 174.663 176.300 -0.063 0.000 1.229 145 M CA -1.357 53.919 55.300 -0.039 0.000 0.860 145 M CB 1.888 34.466 32.600 -0.037 0.000 1.741 145 M HN 0.014 nan 8.290 nan 0.000 0.462 146 L N 3.653 124.848 121.223 -0.048 0.000 2.360 146 L HA 0.524 4.863 4.340 -0.002 0.000 0.276 146 L C -1.336 175.460 176.870 -0.124 0.000 1.121 146 L CA 0.054 54.854 54.840 -0.067 0.000 0.845 146 L CB 0.456 42.500 42.059 -0.025 0.000 1.143 146 L HN 0.604 nan 8.230 nan 0.000 0.452 147 I N 5.187 125.607 120.570 -0.250 0.000 2.410 147 I HA 0.441 4.610 4.170 -0.002 0.000 0.286 147 I C -0.405 175.338 176.117 -0.624 0.000 1.009 147 I CA -0.407 60.559 61.300 -0.557 0.000 1.111 147 I CB 1.410 39.050 38.000 -0.600 0.000 1.262 147 I HN 0.671 nan 8.210 nan 0.000 0.443 148 E N 5.817 125.658 120.200 -0.598 0.000 2.314 148 E HA 0.582 4.931 4.350 -0.002 0.000 0.272 148 E C -1.624 174.658 176.600 -0.531 0.000 0.884 148 E CA -0.482 55.594 56.400 -0.541 0.000 0.753 148 E CB 1.958 31.561 29.700 -0.163 0.000 1.213 148 E HN 0.390 nan 8.360 nan 0.000 0.432 149 F N 3.512 123.420 119.950 -0.069 0.000 2.679 149 F HA 0.373 4.899 4.527 -0.002 0.000 0.354 149 F C 0.403 176.071 175.800 -0.220 0.000 1.423 149 F CA -0.694 57.103 58.000 -0.337 0.000 1.141 149 F CB 0.401 38.943 39.000 -0.763 0.000 1.168 149 F HN 0.374 nan 8.300 nan 0.000 0.530 150 N N 1.030 119.825 118.700 0.159 0.000 2.387 150 N HA 0.242 4.981 4.740 -0.002 0.000 0.259 150 N C -1.174 174.440 175.510 0.174 0.000 1.369 150 N CA 0.131 53.272 53.050 0.151 0.000 0.867 150 N CB 0.532 39.066 38.487 0.078 0.000 1.341 150 N HN 0.054 nan 8.380 nan 0.000 0.495 151 I N 1.773 122.499 120.570 0.259 0.000 2.493 151 I HA 0.420 4.589 4.170 -0.002 0.000 0.279 151 I C -2.134 174.011 176.117 0.046 0.000 1.045 151 I CA -2.225 59.148 61.300 0.122 0.000 1.106 151 I CB 0.785 38.815 38.000 0.050 0.000 1.216 151 I HN 0.015 nan 8.210 nan 0.000 0.459 152 P HA -0.052 nan 4.420 nan 0.000 0.266 152 P C -0.318 176.807 177.300 -0.292 0.000 1.162 152 P CA 0.326 63.352 63.100 -0.123 0.000 0.758 152 P CB 0.646 32.312 31.700 -0.056 0.000 0.774 153 V N 2.524 122.198 119.914 -0.400 0.000 2.732 153 V HA 0.382 4.501 4.120 -0.002 0.000 0.310 153 V C 0.064 176.038 176.094 -0.199 0.000 1.053 153 V CA -0.239 61.820 62.300 -0.402 0.000 0.957 153 V CB 2.038 33.542 31.823 -0.531 0.000 1.018 153 V HN 0.568 nan 8.190 nan 0.000 0.452 154 D N 2.588 122.911 120.400 -0.127 0.000 2.469 154 D HA 0.306 4.945 4.640 -0.002 0.000 0.251 154 D C 0.855 177.143 176.300 -0.020 0.000 1.173 154 D CA -0.390 53.574 54.000 -0.060 0.000 0.882 154 D CB 1.719 42.494 40.800 -0.043 0.000 1.129 154 D HN 0.414 nan 8.370 nan 0.000 0.549 155 L N 2.938 124.154 121.223 -0.011 0.000 2.081 155 L HA -0.245 4.094 4.340 -0.002 0.000 0.212 155 L C 2.329 179.212 176.870 0.023 0.000 1.080 155 L CA 0.997 55.851 54.840 0.022 0.000 0.754 155 L CB -0.321 41.749 42.059 0.017 0.000 0.893 155 L HN 0.316 nan 8.230 nan 0.000 0.433 156 K N 0.011 120.415 120.400 0.007 0.000 1.978 156 K HA -0.158 4.161 4.320 -0.002 0.000 0.214 156 K C 2.082 178.687 176.600 0.008 0.000 1.049 156 K CA 1.150 57.441 56.287 0.006 0.000 0.939 156 K CB -0.876 31.625 32.500 0.000 0.000 0.721 156 K HN 0.162 nan 8.250 nan 0.000 0.441 157 L N 1.254 122.483 121.223 0.010 0.000 2.013 157 L HA -0.173 4.166 4.340 -0.002 0.000 0.212 157 L C 2.639 179.523 176.870 0.024 0.000 1.073 157 L CA 1.386 56.236 54.840 0.016 0.000 0.753 157 L CB -1.453 40.619 42.059 0.022 0.000 0.890 157 L HN -0.068 nan 8.230 nan 0.000 0.432 158 V N -0.244 119.699 119.914 0.050 0.000 2.324 158 V HA -0.287 3.832 4.120 -0.002 0.000 0.250 158 V C 2.400 178.495 176.094 0.003 0.000 1.060 158 V CA 1.579 63.910 62.300 0.051 0.000 1.042 158 V CB -0.635 31.255 31.823 0.112 0.000 0.650 158 V HN 0.469 nan 8.190 nan 0.000 0.450 159 E N 0.088 120.293 120.200 0.008 0.000 2.331 159 E HA -0.231 4.118 4.350 -0.002 0.000 0.199 159 E C 2.184 178.766 176.600 -0.029 0.000 1.008 159 E CA 1.264 57.656 56.400 -0.014 0.000 0.843 159 E CB -0.019 29.683 29.700 0.002 0.000 0.761 159 E HN 0.743 nan 8.360 nan 0.000 0.507 160 Q N -0.435 119.351 119.800 -0.023 0.000 2.280 160 Q HA 0.009 4.348 4.340 -0.002 0.000 0.244 160 Q C 1.292 177.274 176.000 -0.031 0.000 0.847 160 Q CA 0.288 56.076 55.803 -0.025 0.000 0.945 160 Q CB 0.154 28.883 28.738 -0.016 0.000 1.115 160 Q HN 0.260 nan 8.270 nan 0.000 0.513 161 Q N 0.775 120.554 119.800 -0.035 0.000 2.436 161 Q HA 0.102 4.441 4.340 -0.002 0.000 0.209 161 Q C 0.168 176.129 176.000 -0.064 0.000 0.965 161 Q CA 0.697 56.472 55.803 -0.046 0.000 0.910 161 Q CB 0.225 28.932 28.738 -0.052 0.000 0.980 161 Q HN 0.360 nan 8.270 nan 0.000 0.491 162 N N 0.479 119.134 118.700 -0.075 0.000 2.642 162 N HA 0.106 4.845 4.740 -0.002 0.000 0.308 162 N C -2.160 173.307 175.510 -0.072 0.000 1.914 162 N CA -0.751 52.242 53.050 -0.095 0.000 0.893 162 N CB 1.072 39.461 38.487 -0.165 0.000 1.322 162 N HN 0.130 nan 8.380 nan 0.000 0.490 163 P HA -0.149 nan 4.420 nan 0.000 0.220 163 P C 1.081 178.379 177.300 -0.003 0.000 1.144 163 P CA 1.046 64.131 63.100 -0.024 0.000 0.800 163 P CB 0.566 32.256 31.700 -0.017 0.000 0.772 164 K N -0.333 120.087 120.400 0.034 0.000 2.439 164 K HA 0.068 4.387 4.320 -0.002 0.000 0.197 164 K C 0.395 177.086 176.600 0.152 0.000 1.041 164 K CA 0.165 56.520 56.287 0.114 0.000 0.970 164 K CB -0.352 32.310 32.500 0.269 0.000 0.773 164 K HN -0.003 nan 8.250 nan 0.000 0.479 165 V N 2.751 122.699 119.914 0.056 0.000 2.408 165 V HA 0.105 4.224 4.120 -0.002 0.000 0.267 165 V C 0.057 176.129 176.094 -0.036 0.000 1.047 165 V CA -0.442 61.863 62.300 0.008 0.000 0.937 165 V CB 1.021 32.744 31.823 -0.166 0.000 0.999 165 V HN 0.136 nan 8.190 nan 0.000 0.472 166 K N 4.220 124.595 120.400 -0.041 0.000 2.118 166 K HA 0.420 4.739 4.320 -0.002 0.000 0.264 166 K C -0.105 176.463 176.600 -0.055 0.000 1.000 166 K CA -0.922 55.331 56.287 -0.058 0.000 0.929 166 K CB 1.140 33.591 32.500 -0.082 0.000 1.021 166 K HN 0.433 nan 8.250 nan 0.000 0.463 167 L N 2.079 123.269 121.223 -0.055 0.000 2.837 167 L HA -0.194 4.144 4.340 -0.002 0.000 0.300 167 L C 0.786 177.615 176.870 -0.068 0.000 1.211 167 L CA 2.405 57.211 54.840 -0.057 0.000 0.890 167 L CB -1.092 40.930 42.059 -0.062 0.000 1.200 167 L HN 1.066 nan 8.230 nan 0.000 0.492 168 G N 2.958 111.715 108.800 -0.072 0.000 2.131 168 G HA2 -0.075 3.884 3.960 -0.002 0.000 0.223 168 G HA3 -0.075 3.884 3.960 -0.002 0.000 0.223 168 G C 0.982 175.856 174.900 -0.044 0.000 0.990 168 G CA 0.321 45.362 45.100 -0.098 0.000 0.671 168 G HN 2.163 nan 8.290 nan 0.000 0.521 169 G N -1.006 107.826 108.800 0.053 0.000 2.314 169 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.292 169 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.292 169 G C 0.252 175.245 174.900 0.156 0.000 1.059 169 G CA 0.931 46.157 45.100 0.211 0.000 0.982 169 G HN 0.791 nan 8.290 nan 0.000 0.505 170 R N -1.080 119.429 120.500 0.015 0.000 2.668 170 R HA 0.792 5.131 4.340 -0.002 0.000 0.279 170 R C -0.816 175.405 176.300 -0.132 0.000 0.976 170 R CA -0.847 55.207 56.100 -0.076 0.000 0.978 170 R CB 1.800 32.038 30.300 -0.102 0.000 1.133 170 R HN 0.469 nan 8.270 nan 0.000 0.484 171 Y N -0.900 119.127 120.300 -0.455 0.000 2.558 171 Y HA 0.347 4.896 4.550 -0.002 0.000 0.333 171 Y C -1.505 174.190 175.900 -0.341 0.000 1.125 171 Y CA -0.277 57.559 58.100 -0.439 0.000 1.039 171 Y CB 2.349 40.438 38.460 -0.619 0.000 1.331 171 Y HN 0.531 nan 8.280 nan 0.000 0.456 172 T N 6.522 120.343 114.554 -1.222 0.000 3.395 172 T HA 0.322 4.671 4.350 -0.002 0.000 0.330 172 T C -3.026 171.099 174.700 -0.958 0.000 1.076 172 T CA -1.126 60.508 62.100 -0.775 0.000 1.070 172 T CB 1.852 70.462 68.868 -0.430 0.000 1.119 172 T HN 0.334 nan 8.240 nan 0.000 0.462 173 P HA 0.068 nan 4.420 nan 0.000 0.264 173 P C 0.856 178.045 177.300 -0.184 0.000 1.183 173 P CA -0.198 62.778 63.100 -0.207 0.000 0.763 173 P CB 0.365 32.089 31.700 0.040 0.000 0.807 174 M N 0.114 119.649 119.600 -0.109 0.000 2.419 174 M HA 0.233 4.712 4.480 -0.002 0.000 0.252 174 M C -0.501 175.776 176.300 -0.037 0.000 1.143 174 M CA 0.724 55.974 55.300 -0.083 0.000 0.985 174 M CB -0.463 32.094 32.600 -0.071 0.000 1.489 174 M HN 0.051 nan 8.290 nan 0.000 0.484 175 D N 1.077 121.467 120.400 -0.016 0.000 2.473 175 D HA 0.215 4.854 4.640 -0.002 0.000 0.230 175 D C 0.534 176.829 176.300 -0.007 0.000 1.097 175 D CA 0.503 54.501 54.000 -0.004 0.000 0.861 175 D CB 1.130 41.939 40.800 0.015 0.000 1.114 175 D HN 0.616 nan 8.370 nan 0.000 0.500 176 c N -0.808 117.785 118.600 -0.011 0.000 3.307 176 c HA 0.568 5.137 4.570 -0.002 0.000 0.333 176 c C -0.619 173.456 174.090 -0.024 0.000 1.291 176 c CA -1.427 54.893 56.329 -0.014 0.000 1.273 176 c CB 0.442 42.950 42.510 -0.003 0.000 1.580 176 c HN 0.017 nan 8.230 nan 0.000 0.481 177 I N 3.042 123.594 120.570 -0.030 0.000 2.379 177 I HA 0.299 4.468 4.170 -0.002 0.000 0.290 177 I C 0.793 176.880 176.117 -0.050 0.000 1.063 177 I CA 0.761 62.038 61.300 -0.038 0.000 1.351 177 I CB 1.142 39.119 38.000 -0.038 0.000 1.410 177 I HN 0.812 nan 8.210 nan 0.000 0.505 178 S N 8.609 124.282 115.700 -0.045 0.000 2.525 178 S HA 0.383 4.852 4.470 -0.002 0.000 0.278 178 S C -1.030 173.482 174.600 -0.146 0.000 1.234 178 S CA -1.357 56.792 58.200 -0.084 0.000 1.058 178 S CB 1.119 64.324 63.200 0.009 0.000 0.983 178 S HN 0.500 nan 8.310 nan 0.000 0.495 179 P HA 0.056 nan 4.420 nan 0.000 0.240 179 P C -0.493 176.671 177.300 -0.227 0.000 1.190 179 P CA 0.376 63.299 63.100 -0.294 0.000 0.781 179 P CB -0.052 31.434 31.700 -0.357 0.000 0.931 180 H N 1.464 120.557 119.070 0.038 0.000 2.908 180 H HA 0.292 4.847 4.556 -0.002 0.000 0.269 180 H C 0.190 175.587 175.328 0.117 0.000 1.303 180 H CA -0.293 55.790 56.048 0.059 0.000 1.341 180 H CB 0.073 29.873 29.762 0.064 0.000 1.519 180 H HN 0.111 nan 8.280 nan 0.000 0.505 181 K N 3.025 123.538 120.400 0.188 0.000 2.206 181 K HA 0.298 4.617 4.320 -0.002 0.000 0.268 181 K C -0.490 176.301 176.600 0.318 0.000 1.111 181 K CA -0.353 56.076 56.287 0.237 0.000 0.955 181 K CB 0.816 33.349 32.500 0.055 0.000 1.406 181 K HN 0.184 nan 8.250 nan 0.000 0.427 182 V N 2.056 122.201 119.914 0.386 0.000 2.384 182 V HA 0.413 4.532 4.120 -0.002 0.000 0.287 182 V C 0.038 176.128 176.094 -0.007 0.000 1.020 182 V CA -1.118 61.268 62.300 0.144 0.000 0.850 182 V CB 1.423 33.323 31.823 0.129 0.000 0.987 182 V HN 0.675 nan 8.190 nan 0.000 0.436 183 A N 5.865 128.280 122.820 -0.674 0.000 2.260 183 A HA 0.805 5.124 4.320 -0.002 0.000 0.308 183 A C -0.627 176.797 177.584 -0.267 0.000 1.254 183 A CA -0.334 51.246 52.037 -0.763 0.000 0.874 183 A CB 0.110 18.292 19.000 -1.363 0.000 1.153 183 A HN 0.682 nan 8.150 nan 0.000 0.527 184 I N 3.359 123.945 120.570 0.026 0.000 2.304 184 I HA 0.307 4.476 4.170 -0.002 0.000 0.291 184 I C -0.164 175.981 176.117 0.048 0.000 1.018 184 I CA 0.075 61.411 61.300 0.061 0.000 1.260 184 I CB 0.993 39.129 38.000 0.227 0.000 1.390 184 I HN 0.464 nan 8.210 nan 0.000 0.475 185 I N 7.385 127.922 120.570 -0.055 0.000 2.362 185 I HA 0.433 4.602 4.170 -0.002 0.000 0.289 185 I C -0.438 175.696 176.117 0.029 0.000 0.994 185 I CA -0.375 60.928 61.300 0.006 0.000 1.158 185 I CB 1.054 39.052 38.000 -0.003 0.000 1.315 185 I HN 0.336 nan 8.210 nan 0.000 0.451 186 I N 8.374 128.932 120.570 -0.020 0.000 2.382 186 I HA 0.362 4.531 4.170 -0.002 0.000 0.286 186 I C -2.339 173.837 176.117 0.097 0.000 1.002 186 I CA -2.036 59.234 61.300 -0.050 0.000 1.135 186 I CB 1.682 39.498 38.000 -0.306 0.000 1.288 186 I HN 0.263 nan 8.210 nan 0.000 0.448 187 P HA 0.280 nan 4.420 nan 0.000 0.279 187 P C -1.152 176.446 177.300 0.497 0.000 1.239 187 P CA -0.060 63.216 63.100 0.294 0.000 0.789 187 P CB 1.194 33.042 31.700 0.246 0.000 0.933 188 F N 2.524 122.678 119.950 0.339 0.000 2.654 188 F HA 0.631 5.157 4.527 -0.001 0.000 0.308 188 F C -1.090 174.874 175.800 0.274 0.000 1.108 188 F CA -0.869 57.265 58.000 0.223 0.000 0.957 188 F CB 2.292 41.335 39.000 0.071 0.000 1.309 188 F HN 0.311 nan 8.300 nan 0.000 0.446 189 R N 4.629 124.744 120.500 -0.642 0.000 2.879 189 R HA 0.211 4.550 4.340 -0.002 0.000 0.291 189 R C -0.962 174.888 176.300 -0.750 0.000 1.246 189 R CA -0.300 55.533 56.100 -0.445 0.000 1.083 189 R CB 0.498 30.792 30.300 -0.009 0.000 1.274 189 R HN 0.842 nan 8.270 nan 0.000 0.393 190 N N 2.633 120.919 118.700 -0.690 0.000 2.754 190 N HA -0.150 4.588 4.740 -0.002 0.000 0.248 190 N C -1.095 174.085 175.510 -0.549 0.000 1.093 190 N CA 0.713 53.500 53.050 -0.438 0.000 0.699 190 N CB -0.098 38.235 38.487 -0.257 0.000 1.016 190 N HN 0.679 nan 8.380 nan 0.000 0.552 191 R N 0.548 120.545 120.500 -0.839 0.000 2.795 191 R HA 0.146 4.484 4.340 -0.002 0.000 0.320 191 R C 1.097 177.415 176.300 0.030 0.000 1.223 191 R CA -0.450 55.329 56.100 -0.534 0.000 1.305 191 R CB 0.620 30.500 30.300 -0.702 0.000 1.318 191 R HN 0.249 nan 8.270 nan 0.000 0.636 192 Q N 1.212 121.115 119.800 0.172 0.000 2.061 192 Q HA -0.157 4.182 4.340 -0.002 0.000 0.204 192 Q C 1.332 177.451 176.000 0.198 0.000 0.984 192 Q CA 1.874 57.842 55.803 0.275 0.000 0.846 192 Q CB 0.333 29.183 28.738 0.186 0.000 0.902 192 Q HN 0.204 nan 8.270 nan 0.000 0.421 193 E N -0.434 119.868 120.200 0.171 0.000 2.070 193 E HA -0.219 4.130 4.350 -0.002 0.000 0.197 193 E C 2.034 178.911 176.600 0.461 0.000 1.004 193 E CA 1.562 58.122 56.400 0.267 0.000 0.805 193 E CB -0.540 29.328 29.700 0.280 0.000 0.744 193 E HN 0.551 nan 8.360 nan 0.000 0.451 194 H N 0.766 119.959 119.070 0.204 0.000 2.319 194 H HA -0.055 4.500 4.556 -0.002 0.000 0.299 194 H C 2.193 177.695 175.328 0.290 0.000 1.092 194 H CA 0.902 57.074 56.048 0.206 0.000 1.302 194 H CB -0.681 29.102 29.762 0.036 0.000 1.373 194 H HN 0.075 nan 8.280 nan 0.000 0.497 195 L N 0.599 122.040 121.223 0.363 0.000 2.079 195 L HA -0.249 4.090 4.340 -0.002 0.000 0.210 195 L C 1.911 178.899 176.870 0.198 0.000 1.081 195 L CA 1.613 56.570 54.840 0.195 0.000 0.752 195 L CB -0.197 41.856 42.059 -0.010 0.000 0.896 195 L HN 0.304 nan 8.230 nan 0.000 0.433 196 K N -0.861 119.644 120.400 0.174 0.000 2.002 196 K HA -0.223 4.096 4.320 -0.002 0.000 0.209 196 K C 1.955 178.651 176.600 0.160 0.000 1.048 196 K CA 1.894 58.232 56.287 0.085 0.000 0.930 196 K CB -0.441 32.014 32.500 -0.075 0.000 0.714 196 K HN 0.266 nan 8.250 nan 0.000 0.438 197 Y N -0.662 119.783 120.300 0.242 0.000 2.224 197 Y HA -0.248 4.301 4.550 -0.001 0.000 0.289 197 Y C 2.304 178.481 175.900 0.462 0.000 1.146 197 Y CA 1.182 59.488 58.100 0.342 0.000 1.182 197 Y CB -0.420 38.312 38.460 0.453 0.000 0.983 197 Y HN 0.260 nan 8.280 nan 0.000 0.524 198 W N 0.501 122.028 121.300 0.378 0.000 2.358 198 W HA -0.206 4.453 4.660 -0.002 0.000 0.303 198 W C 1.746 178.359 176.519 0.156 0.000 1.208 198 W CA 1.676 59.178 57.345 0.260 0.000 1.274 198 W CB -0.299 29.247 29.460 0.143 0.000 1.138 198 W HN -0.019 nan 8.180 nan 0.000 0.515 199 L N -0.970 120.564 121.223 0.519 0.000 2.027 199 L HA -0.245 4.094 4.340 -0.002 0.000 0.206 199 L C 2.413 179.402 176.870 0.198 0.000 1.074 199 L CA 1.663 56.719 54.840 0.360 0.000 0.745 199 L CB -1.489 40.777 42.059 0.345 0.000 0.898 199 L HN 0.051 nan 8.230 nan 0.000 0.433 200 Y N -0.322 119.992 120.300 0.023 0.000 2.193 200 Y HA -0.347 4.202 4.550 -0.002 0.000 0.285 200 Y C 2.179 177.924 175.900 -0.258 0.000 1.166 200 Y CA 1.788 59.792 58.100 -0.159 0.000 1.181 200 Y CB -0.284 37.976 38.460 -0.334 0.000 0.976 200 Y HN 0.089 nan 8.280 nan 0.000 0.520 201 Y N -2.043 118.233 120.300 -0.040 0.000 2.343 201 Y HA -0.063 4.486 4.550 -0.002 0.000 0.294 201 Y C 2.208 177.851 175.900 -0.427 0.000 1.122 201 Y CA 0.102 58.063 58.100 -0.232 0.000 1.173 201 Y CB -0.064 38.355 38.460 -0.069 0.000 1.077 201 Y HN 0.017 nan 8.280 nan 0.000 0.542 202 L N -0.290 120.613 121.223 -0.532 0.000 2.217 202 L HA -0.177 4.162 4.340 -0.002 0.000 0.211 202 L C 2.083 178.623 176.870 -0.550 0.000 1.107 202 L CA 1.596 55.957 54.840 -0.799 0.000 0.783 202 L CB -1.085 39.996 42.059 -1.629 0.000 0.919 202 L HN 0.413 nan 8.230 nan 0.000 0.442 203 H N 0.317 119.221 119.070 -0.277 0.000 2.270 203 H HA -0.089 4.466 4.556 -0.002 0.000 0.299 203 H C -0.300 174.908 175.328 -0.200 0.000 1.077 203 H CA 1.547 57.514 56.048 -0.136 0.000 1.294 203 H CB -1.473 28.269 29.762 -0.033 0.000 1.371 203 H HN 0.202 nan 8.280 nan 0.000 0.491 204 P HA -0.118 nan 4.420 nan 0.000 0.216 204 P C 1.760 178.953 177.300 -0.179 0.000 1.150 204 P CA 1.237 64.245 63.100 -0.154 0.000 0.837 204 P CB -0.135 31.454 31.700 -0.184 0.000 0.786 205 I N -1.543 118.888 120.570 -0.232 0.000 2.202 205 I HA -0.204 3.965 4.170 -0.002 0.000 0.242 205 I C 2.197 178.147 176.117 -0.278 0.000 1.091 205 I CA 1.288 62.431 61.300 -0.261 0.000 1.368 205 I CB -0.732 37.059 38.000 -0.347 0.000 1.058 205 I HN -0.129 nan 8.210 nan 0.000 0.410 206 L N 0.041 121.039 121.223 -0.375 0.000 2.191 206 L HA -0.222 4.117 4.340 -0.002 0.000 0.212 206 L C 2.538 179.353 176.870 -0.092 0.000 1.103 206 L CA 1.243 55.853 54.840 -0.384 0.000 0.769 206 L CB -0.569 40.956 42.059 -0.891 0.000 0.908 206 L HN 0.353 nan 8.230 nan 0.000 0.438 207 Q N -0.238 119.491 119.800 -0.119 0.000 2.096 207 Q HA -0.105 4.234 4.340 -0.002 0.000 0.197 207 Q C 2.310 178.271 176.000 -0.064 0.000 0.964 207 Q CA 0.982 56.661 55.803 -0.207 0.000 0.838 207 Q CB 0.062 28.525 28.738 -0.458 0.000 0.906 207 Q HN 0.424 nan 8.270 nan 0.000 0.444 208 R N 0.457 120.905 120.500 -0.088 0.000 2.193 208 R HA -0.121 4.218 4.340 -0.002 0.000 0.229 208 R C 1.654 177.937 176.300 -0.029 0.000 1.110 208 R CA 0.893 56.960 56.100 -0.056 0.000 0.988 208 R CB -0.004 30.244 30.300 -0.086 0.000 0.871 208 R HN 0.347 nan 8.270 nan 0.000 0.458 209 Q N 0.468 120.255 119.800 -0.022 0.000 2.403 209 Q HA -0.000 4.339 4.340 -0.002 0.000 0.203 209 Q C -0.254 175.814 176.000 0.114 0.000 0.932 209 Q CA -0.003 55.808 55.803 0.014 0.000 0.945 209 Q CB 0.502 29.227 28.738 -0.022 0.000 1.045 209 Q HN 0.276 nan 8.270 nan 0.000 0.511 210 Q N 0.180 120.073 119.800 0.155 0.000 2.453 210 Q HA -0.203 4.136 4.340 -0.002 0.000 0.294 210 Q C -0.826 175.343 176.000 0.283 0.000 1.295 210 Q CA 0.418 56.353 55.803 0.220 0.000 0.853 210 Q CB -2.039 26.785 28.738 0.143 0.000 1.193 210 Q HN 0.417 nan 8.270 nan 0.000 0.461 211 L N 0.196 121.638 121.223 0.365 0.000 2.343 211 L HA 0.390 4.729 4.340 -0.002 0.000 0.275 211 L C 0.538 177.688 176.870 0.466 0.000 1.056 211 L CA -0.753 54.338 54.840 0.418 0.000 0.804 211 L CB 0.809 43.105 42.059 0.396 0.000 1.203 211 L HN -0.041 nan 8.230 nan 0.000 0.440 212 D N 2.071 122.677 120.400 0.344 0.000 2.479 212 D HA 0.231 4.870 4.640 -0.002 0.000 0.218 212 D C -0.997 175.520 176.300 0.361 0.000 1.131 212 D CA -0.090 54.042 54.000 0.221 0.000 0.916 212 D CB 0.077 40.972 40.800 0.158 0.000 1.022 212 D HN 0.299 nan 8.370 nan 0.000 0.515 213 Y N 0.651 121.137 120.300 0.310 0.000 2.633 213 Y HA 0.864 5.414 4.550 -0.002 0.000 0.339 213 Y C -0.275 175.862 175.900 0.396 0.000 1.045 213 Y CA -1.460 56.867 58.100 0.378 0.000 1.098 213 Y CB 1.298 39.934 38.460 0.293 0.000 1.296 213 Y HN 0.175 nan 8.280 nan 0.000 0.494 214 G N 1.675 110.889 108.800 0.690 0.000 2.701 214 G HA2 0.580 4.539 3.960 -0.002 0.000 0.300 214 G HA3 0.580 4.539 3.960 -0.002 0.000 0.300 214 G C -2.016 173.188 174.900 0.506 0.000 1.410 214 G CA -0.884 44.535 45.100 0.532 0.000 1.014 214 G HN 0.509 nan 8.290 nan 0.000 0.509 215 I N 1.841 122.583 120.570 0.287 0.000 2.304 215 I HA 0.343 4.512 4.170 -0.002 0.000 0.291 215 I C -0.965 175.123 176.117 -0.049 0.000 1.018 215 I CA -1.470 59.964 61.300 0.223 0.000 1.260 215 I CB 0.457 38.634 38.000 0.294 0.000 1.390 215 I HN 0.319 nan 8.210 nan 0.000 0.475 216 Y N 5.135 125.464 120.300 0.048 0.000 2.328 216 Y HA 0.465 5.014 4.550 -0.002 0.000 0.336 216 Y C 0.144 176.028 175.900 -0.028 0.000 0.960 216 Y CA -0.987 57.136 58.100 0.039 0.000 1.134 216 Y CB 1.851 40.322 38.460 0.018 0.000 1.166 216 Y HN 0.190 nan 8.280 nan 0.000 0.464 217 V N 5.753 125.729 119.914 0.104 0.000 2.328 217 V HA 0.296 4.415 4.120 -0.002 0.000 0.278 217 V C -0.311 175.831 176.094 0.080 0.000 1.021 217 V CA -0.663 61.625 62.300 -0.019 0.000 0.838 217 V CB 0.741 32.427 31.823 -0.228 0.000 0.999 217 V HN 0.490 nan 8.190 nan 0.000 0.447 218 I N 4.420 125.062 120.570 0.119 0.000 2.287 218 I HA 0.281 4.450 4.170 -0.002 0.000 0.290 218 I C 0.290 176.534 176.117 0.212 0.000 1.069 218 I CA -0.389 60.992 61.300 0.135 0.000 1.237 218 I CB 0.460 38.511 38.000 0.086 0.000 1.418 218 I HN 0.577 nan 8.210 nan 0.000 0.481 219 N N 5.631 124.472 118.700 0.235 0.000 2.414 219 N HA 0.071 4.810 4.740 -0.002 0.000 0.256 219 N C -0.203 175.460 175.510 0.255 0.000 1.029 219 N CA -0.176 53.086 53.050 0.354 0.000 0.948 219 N CB 0.878 39.577 38.487 0.353 0.000 1.102 219 N HN 0.512 nan 8.380 nan 0.000 0.496 220 Q N 2.942 122.904 119.800 0.269 0.000 2.307 220 Q HA 0.417 4.756 4.340 -0.002 0.000 0.259 220 Q C -0.613 175.506 176.000 0.197 0.000 0.998 220 Q CA -0.706 55.213 55.803 0.194 0.000 0.923 220 Q CB 0.537 29.384 28.738 0.182 0.000 1.196 220 Q HN 0.742 nan 8.270 nan 0.000 0.416 221 A N 3.385 126.305 122.820 0.168 0.000 2.304 221 A HA 0.763 5.082 4.320 -0.002 0.000 0.271 221 A C 0.512 178.182 177.584 0.143 0.000 1.091 221 A CA 0.544 52.671 52.037 0.150 0.000 0.812 221 A CB 0.279 19.360 19.000 0.134 0.000 1.056 221 A HN 1.121 nan 8.150 nan 0.000 0.489 222 G N 0.087 108.959 108.800 0.120 0.000 2.685 222 G HA2 -0.020 3.939 3.960 -0.002 0.000 0.387 222 G HA3 -0.020 3.939 3.960 -0.002 0.000 0.387 222 G C -0.298 174.666 174.900 0.107 0.000 1.324 222 G CA 0.056 45.220 45.100 0.107 0.000 0.878 222 G HN 0.822 nan 8.290 nan 0.000 0.527 223 E N -0.087 120.168 120.200 0.091 0.000 2.789 223 E HA 0.326 4.675 4.350 -0.002 0.000 0.208 223 E C 0.638 177.293 176.600 0.092 0.000 0.988 223 E CA 0.095 56.546 56.400 0.084 0.000 1.092 223 E CB 0.792 30.526 29.700 0.055 0.000 1.066 223 E HN 0.395 nan 8.360 nan 0.000 0.465 224 S N 1.118 116.891 115.700 0.122 0.000 2.645 224 S HA 0.327 4.796 4.470 -0.002 0.000 0.266 224 S C 0.669 175.404 174.600 0.226 0.000 1.258 224 S CA -0.554 57.718 58.200 0.120 0.000 0.990 224 S CB 0.699 63.960 63.200 0.102 0.000 0.967 224 S HN 0.150 nan 8.310 nan 0.000 0.556 225 M N 1.791 121.544 119.600 0.256 0.000 2.252 225 M HA 0.169 4.648 4.480 -0.002 0.000 0.333 225 M C -0.085 176.491 176.300 0.460 0.000 1.111 225 M CA -0.122 55.379 55.300 0.336 0.000 1.140 225 M CB -0.591 32.202 32.600 0.322 0.000 1.538 225 M HN 0.570 nan 8.290 nan 0.000 0.448 226 F N 3.468 123.544 119.950 0.210 0.000 2.607 226 F HA -0.016 4.510 4.527 -0.002 0.000 0.374 226 F C 0.814 176.671 175.800 0.096 0.000 1.104 226 F CA 0.497 58.583 58.000 0.144 0.000 1.296 226 F CB 0.131 39.192 39.000 0.102 0.000 1.085 226 F HN 0.496 nan 8.300 nan 0.000 0.584 227 N N 5.835 124.196 118.700 -0.565 0.000 2.851 227 N HA 0.134 4.873 4.740 -0.002 0.000 0.248 227 N C 1.080 176.157 175.510 -0.722 0.000 1.221 227 N CA -0.284 52.397 53.050 -0.614 0.000 0.847 227 N CB 0.203 38.138 38.487 -0.920 0.000 1.150 227 N HN 0.857 nan 8.380 nan 0.000 0.507 228 R N 2.033 122.197 120.500 -0.561 0.000 2.115 228 R HA -0.210 4.129 4.340 -0.002 0.000 0.239 228 R C 1.539 177.688 176.300 -0.253 0.000 1.133 228 R CA 2.369 58.259 56.100 -0.350 0.000 0.935 228 R CB -0.186 30.091 30.300 -0.039 0.000 0.853 228 R HN 0.434 nan 8.270 nan 0.000 0.433 229 A N 0.826 123.498 122.820 -0.247 0.000 1.933 229 A HA -0.205 4.114 4.320 -0.002 0.000 0.218 229 A C 2.140 179.665 177.584 -0.098 0.000 1.175 229 A CA 1.746 53.680 52.037 -0.171 0.000 0.628 229 A CB -0.524 18.338 19.000 -0.231 0.000 0.814 229 A HN 0.475 nan 8.150 nan 0.000 0.444 230 K N -0.338 119.927 120.400 -0.226 0.000 2.097 230 K HA -0.031 4.288 4.320 -0.002 0.000 0.205 230 K C 1.799 178.296 176.600 -0.172 0.000 1.050 230 K CA 1.197 57.360 56.287 -0.207 0.000 0.938 230 K CB -0.285 32.010 32.500 -0.342 0.000 0.718 230 K HN 0.496 nan 8.250 nan 0.000 0.442 231 L N 0.871 121.968 121.223 -0.210 0.000 2.141 231 L HA -0.169 4.170 4.340 -0.002 0.000 0.209 231 L C 2.247 179.104 176.870 -0.022 0.000 1.094 231 L CA 0.813 55.565 54.840 -0.147 0.000 0.763 231 L CB -0.329 41.620 42.059 -0.184 0.000 0.908 231 L HN 0.210 nan 8.230 nan 0.000 0.437 232 L N -0.600 120.660 121.223 0.062 0.000 2.056 232 L HA -0.172 4.167 4.340 -0.002 0.000 0.207 232 L C 2.339 179.349 176.870 0.234 0.000 1.078 232 L CA 0.905 55.904 54.840 0.265 0.000 0.749 232 L CB -0.630 41.647 42.059 0.362 0.000 0.901 232 L HN 0.307 nan 8.230 nan 0.000 0.433 233 N N 0.013 118.791 118.700 0.129 0.000 2.069 233 N HA -0.155 4.584 4.740 -0.002 0.000 0.191 233 N C 1.887 177.416 175.510 0.032 0.000 1.031 233 N CA 1.205 54.314 53.050 0.099 0.000 0.852 233 N CB -0.516 37.989 38.487 0.031 0.000 1.018 233 N HN 0.043 nan 8.380 nan 0.000 0.423 234 V N 0.567 120.398 119.914 -0.139 0.000 2.287 234 V HA -0.196 3.923 4.120 -0.002 0.000 0.248 234 V C 2.362 178.348 176.094 -0.180 0.000 1.053 234 V CA 2.087 64.152 62.300 -0.392 0.000 1.027 234 V CB -1.280 30.214 31.823 -0.549 0.000 0.646 234 V HN 0.391 nan 8.190 nan 0.000 0.447 235 G N -1.106 107.656 108.800 -0.063 0.000 2.432 235 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.219 235 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.219 235 G C 1.520 176.344 174.900 -0.126 0.000 1.135 235 G CA 0.975 46.045 45.100 -0.050 0.000 0.767 235 G HN 0.505 nan 8.290 nan 0.000 0.550 236 F N 1.462 121.245 119.950 -0.277 0.000 2.084 236 F HA 0.064 4.590 4.527 -0.002 0.000 0.296 236 F C 2.660 178.268 175.800 -0.320 0.000 1.111 236 F CA 1.806 59.469 58.000 -0.562 0.000 1.224 236 F CB -0.137 38.339 39.000 -0.873 0.000 0.991 236 F HN 0.019 nan 8.300 nan 0.000 0.471 237 K N -0.120 120.211 120.400 -0.114 0.000 2.057 237 K HA -0.149 4.170 4.320 -0.002 0.000 0.207 237 K C 1.965 178.519 176.600 -0.075 0.000 1.049 237 K CA 1.521 57.752 56.287 -0.092 0.000 0.931 237 K CB -0.229 32.373 32.500 0.170 0.000 0.714 237 K HN 0.299 nan 8.250 nan 0.000 0.440 238 E N 0.464 120.640 120.200 -0.040 0.000 2.107 238 E HA -0.097 4.252 4.350 -0.002 0.000 0.191 238 E C 2.009 178.577 176.600 -0.053 0.000 0.982 238 E CA 0.845 57.255 56.400 0.017 0.000 0.809 238 E CB -0.070 29.676 29.700 0.077 0.000 0.756 238 E HN 0.277 nan 8.360 nan 0.000 0.459 239 A N 1.076 123.708 122.820 -0.314 0.000 1.930 239 A HA -0.118 4.201 4.320 -0.002 0.000 0.217 239 A C 1.949 179.559 177.584 0.044 0.000 1.175 239 A CA 0.763 52.480 52.037 -0.533 0.000 0.627 239 A CB -0.327 18.023 19.000 -1.083 0.000 0.815 239 A HN 0.144 nan 8.150 nan 0.000 0.443 240 L N -0.514 120.689 121.223 -0.034 0.000 2.711 240 L HA 0.080 4.419 4.340 -0.002 0.000 0.242 240 L C 1.634 178.526 176.870 0.036 0.000 1.153 240 L CA 1.236 56.090 54.840 0.023 0.000 0.898 240 L CB -0.600 41.341 42.059 -0.198 0.000 1.044 240 L HN 0.334 nan 8.230 nan 0.000 0.437 241 K N -1.580 118.869 120.400 0.081 0.000 2.370 241 K HA 0.080 4.399 4.320 -0.002 0.000 0.194 241 K C 0.842 177.518 176.600 0.126 0.000 1.070 241 K CA 0.190 56.528 56.287 0.086 0.000 0.998 241 K CB 0.571 33.125 32.500 0.091 0.000 0.911 241 K HN 0.115 nan 8.250 nan 0.000 0.533 242 D N -0.780 119.744 120.400 0.208 0.000 2.327 242 D HA 0.027 4.665 4.640 -0.002 0.000 0.205 242 D C -0.450 175.981 176.300 0.217 0.000 0.989 242 D CA 0.813 54.952 54.000 0.232 0.000 0.873 242 D CB 0.392 41.421 40.800 0.382 0.000 0.955 242 D HN -0.015 nan 8.370 nan 0.000 0.515 243 Y N 0.006 120.277 120.300 -0.050 0.000 2.741 243 Y HA 0.119 4.668 4.550 -0.002 0.000 0.339 243 Y C -1.420 174.322 175.900 -0.262 0.000 1.226 243 Y CA -1.626 56.308 58.100 -0.278 0.000 1.072 243 Y CB 0.970 39.044 38.460 -0.644 0.000 1.331 243 Y HN -0.204 nan 8.280 nan 0.000 0.453 244 D N 1.612 121.497 120.400 -0.857 0.000 3.057 244 D HA 0.104 4.743 4.640 -0.002 0.000 0.246 244 D C -0.653 175.319 176.300 -0.546 0.000 1.238 244 D CA -0.041 53.620 54.000 -0.565 0.000 0.949 244 D CB -1.126 39.390 40.800 -0.473 0.000 1.086 244 D HN 0.332 nan 8.370 nan 0.000 0.487 245 Y N 1.265 121.371 120.300 -0.324 0.000 2.652 245 Y HA -0.017 4.532 4.550 -0.002 0.000 0.344 245 Y C 1.832 177.554 175.900 -0.296 0.000 1.254 245 Y CA 0.172 58.085 58.100 -0.311 0.000 1.480 245 Y CB 0.478 38.664 38.460 -0.457 0.000 1.345 245 Y HN 0.235 nan 8.280 nan 0.000 0.617 246 N N -0.837 117.805 118.700 -0.097 0.000 2.193 246 N HA 0.112 4.851 4.740 -0.002 0.000 0.210 246 N C -0.616 174.875 175.510 -0.032 0.000 1.215 246 N CA -0.100 52.941 53.050 -0.015 0.000 0.901 246 N CB 0.251 38.749 38.487 0.019 0.000 1.060 246 N HN 0.425 nan 8.380 nan 0.000 0.508 247 c N -0.057 118.382 118.600 -0.268 0.000 2.848 247 c HA 0.814 5.383 4.570 -0.002 0.000 0.317 247 c C -1.908 171.734 174.090 -0.746 0.000 1.260 247 c CA -0.753 55.453 56.329 -0.206 0.000 1.656 247 c CB 0.397 42.891 42.510 -0.027 0.000 2.174 247 c HN 0.264 nan 8.230 nan 0.000 0.479 248 F N 2.786 122.697 119.950 -0.064 0.000 2.653 248 F HA 0.427 4.953 4.527 -0.002 0.000 0.327 248 F C -0.202 175.298 175.800 -0.501 0.000 1.195 248 F CA -0.617 57.155 58.000 -0.379 0.000 0.993 248 F CB 1.595 40.278 39.000 -0.528 0.000 1.259 248 F HN 0.290 nan 8.300 nan 0.000 0.478 249 V N 4.344 124.066 119.914 -0.320 0.000 2.383 249 V HA 0.341 4.460 4.120 -0.002 0.000 0.275 249 V C -0.519 175.367 176.094 -0.346 0.000 1.036 249 V CA -0.572 61.594 62.300 -0.224 0.000 0.889 249 V CB 0.749 32.535 31.823 -0.061 0.000 0.985 249 V HN 0.449 nan 8.190 nan 0.000 0.459 250 F N 3.361 123.351 119.950 0.067 0.000 2.404 250 F HA 0.603 5.129 4.527 -0.002 0.000 0.354 250 F C 0.522 176.326 175.800 0.005 0.000 1.122 250 F CA -0.183 57.860 58.000 0.071 0.000 1.080 250 F CB 1.798 40.877 39.000 0.132 0.000 1.131 250 F HN 0.425 nan 8.300 nan 0.000 0.471 251 S N 2.749 118.550 115.700 0.169 0.000 2.614 251 S HA 0.376 4.845 4.470 -0.002 0.000 0.288 251 S C -0.992 173.679 174.600 0.118 0.000 1.137 251 S CA -1.001 57.289 58.200 0.150 0.000 0.992 251 S CB 0.673 64.043 63.200 0.283 0.000 1.026 251 S HN 0.485 nan 8.310 nan 0.000 0.486 252 D N 2.734 123.219 120.400 0.141 0.000 2.400 252 D HA 0.011 4.649 4.640 -0.002 0.000 0.238 252 D C 1.280 177.656 176.300 0.128 0.000 1.157 252 D CA -0.052 54.032 54.000 0.141 0.000 0.889 252 D CB 1.226 42.122 40.800 0.161 0.000 1.199 252 D HN 0.331 nan 8.370 nan 0.000 0.436 253 V N 1.232 121.198 119.914 0.086 0.000 3.380 253 V HA -0.155 3.964 4.120 -0.002 0.000 0.268 253 V C 0.692 176.922 176.094 0.226 0.000 1.168 253 V CA 1.337 63.678 62.300 0.068 0.000 1.156 253 V CB -0.362 31.535 31.823 0.123 0.000 0.785 253 V HN 0.482 nan 8.190 nan 0.000 0.487 254 D N -1.035 119.464 120.400 0.164 0.000 2.395 254 D HA 0.149 4.788 4.640 -0.002 0.000 0.213 254 D C 0.232 176.521 176.300 -0.018 0.000 1.110 254 D CA -0.017 53.986 54.000 0.004 0.000 0.835 254 D CB -0.126 40.666 40.800 -0.014 0.000 0.965 254 D HN 0.404 nan 8.370 nan 0.000 0.505 255 L N 1.109 122.430 121.223 0.164 0.000 2.313 255 L HA 0.447 4.786 4.340 -0.002 0.000 0.283 255 L C -0.703 176.288 176.870 0.202 0.000 1.013 255 L CA -0.960 53.971 54.840 0.153 0.000 0.816 255 L CB 1.918 44.074 42.059 0.163 0.000 1.236 255 L HN -0.081 nan 8.230 nan 0.000 0.419 256 I N 4.815 125.473 120.570 0.147 0.000 2.410 256 I HA 0.362 4.531 4.170 -0.002 0.000 0.286 256 I C -2.158 173.981 176.117 0.036 0.000 1.009 256 I CA -2.470 58.868 61.300 0.064 0.000 1.111 256 I CB 1.524 39.552 38.000 0.048 0.000 1.262 256 I HN 0.282 nan 8.210 nan 0.000 0.443 257 P HA 0.170 nan 4.420 nan 0.000 0.267 257 P C 0.011 177.302 177.300 -0.016 0.000 1.200 257 P CA -0.111 63.025 63.100 0.060 0.000 0.772 257 P CB 1.068 32.837 31.700 0.114 0.000 0.855 258 M N 0.363 119.974 119.600 0.019 0.000 2.333 258 M HA 0.172 4.651 4.480 -0.002 0.000 0.257 258 M C 0.498 176.795 176.300 -0.005 0.000 1.078 258 M CA 0.303 55.594 55.300 -0.014 0.000 1.005 258 M CB 0.145 32.755 32.600 0.016 0.000 1.444 258 M HN 0.291 nan 8.290 nan 0.000 0.496 259 N N 1.147 119.861 118.700 0.023 0.000 2.549 259 N HA 0.048 4.787 4.740 -0.002 0.000 0.290 259 N C -0.943 174.607 175.510 0.068 0.000 1.122 259 N CA -0.045 53.041 53.050 0.060 0.000 0.885 259 N CB 1.306 39.843 38.487 0.085 0.000 1.455 259 N HN 0.094 nan 8.380 nan 0.000 0.521 260 D N 1.467 121.883 120.400 0.026 0.000 2.379 260 D HA -0.077 4.562 4.640 -0.002 0.000 0.243 260 D C 0.590 176.853 176.300 -0.062 0.000 1.088 260 D CA 0.760 54.730 54.000 -0.050 0.000 0.925 260 D CB -0.160 40.576 40.800 -0.107 0.000 0.888 260 D HN 0.544 nan 8.370 nan 0.000 0.529 261 H N -0.662 118.421 119.070 0.022 0.000 2.551 261 H HA 0.150 4.705 4.556 -0.002 0.000 0.266 261 H C 0.350 175.730 175.328 0.087 0.000 0.964 261 H CA 0.140 56.217 56.048 0.049 0.000 1.180 261 H CB 0.091 29.878 29.762 0.041 0.000 1.408 261 H HN -0.020 nan 8.280 nan 0.000 0.563 262 N N 1.593 120.402 118.700 0.181 0.000 2.895 262 N HA -0.031 4.708 4.740 -0.002 0.000 0.277 262 N C -0.822 174.844 175.510 0.260 0.000 1.185 262 N CA 0.023 53.190 53.050 0.194 0.000 1.106 262 N CB -0.295 38.297 38.487 0.174 0.000 1.422 262 N HN 0.088 nan 8.380 nan 0.000 0.521 263 T N 3.106 117.812 114.554 0.254 0.000 2.866 263 T HA -0.100 4.249 4.350 -0.002 0.000 0.293 263 T C 0.364 175.276 174.700 0.354 0.000 1.005 263 T CA 0.421 62.666 62.100 0.241 0.000 1.162 263 T CB 0.055 69.013 68.868 0.150 0.000 0.968 263 T HN 0.212 nan 8.240 nan 0.000 0.530 264 Y N 4.971 125.278 120.300 0.013 0.000 2.851 264 Y HA 0.216 4.765 4.550 -0.002 0.000 0.369 264 Y C 1.279 177.181 175.900 0.002 0.000 1.226 264 Y CA -0.819 57.290 58.100 0.016 0.000 1.949 264 Y CB -0.724 37.712 38.460 -0.041 0.000 2.059 264 Y HN 0.560 nan 8.280 nan 0.000 0.420 265 R N -1.518 119.070 120.500 0.147 0.000 2.947 265 R HA 0.792 5.130 4.340 -0.002 0.000 0.253 265 R C -1.376 175.029 176.300 0.174 0.000 1.208 265 R CA -0.789 55.292 56.100 -0.032 0.000 1.012 265 R CB 0.571 30.536 30.300 -0.560 0.000 1.267 265 R HN 0.140 nan 8.270 nan 0.000 0.473 266 c N 0.826 119.467 118.600 0.069 0.000 2.365 266 c HA 0.703 5.272 4.570 -0.002 0.000 0.351 266 c C -0.724 173.497 174.090 0.218 0.000 1.240 266 c CA -0.292 56.203 56.329 0.278 0.000 2.062 266 c CB -0.121 42.517 42.510 0.214 0.000 2.387 266 c HN 0.536 nan 8.230 nan 0.000 0.537 267 F N 0.421 120.429 119.950 0.097 0.000 2.661 267 F HA 0.388 4.914 4.527 -0.002 0.000 0.347 267 F C 1.612 177.471 175.800 0.099 0.000 1.086 267 F CA -0.890 57.165 58.000 0.091 0.000 1.016 267 F CB 0.431 39.479 39.000 0.081 0.000 1.368 267 F HN 0.553 nan 8.300 nan 0.000 0.505 268 S N -0.971 114.902 115.700 0.289 0.000 2.465 268 S HA -0.059 4.410 4.470 -0.002 0.000 0.241 268 S C 0.275 174.969 174.600 0.156 0.000 1.000 268 S CA 0.903 59.212 58.200 0.181 0.000 0.964 268 S CB -0.363 62.920 63.200 0.138 0.000 0.763 268 S HN 0.536 nan 8.310 nan 0.000 0.512 269 Q N 0.781 120.685 119.800 0.174 0.000 2.389 269 Q HA 0.516 4.855 4.340 -0.002 0.000 0.277 269 Q C -3.143 172.950 176.000 0.154 0.000 1.082 269 Q CA -2.536 53.339 55.803 0.120 0.000 0.810 269 Q CB 1.684 30.460 28.738 0.063 0.000 1.374 269 Q HN 0.027 nan 8.270 nan 0.000 0.422 270 P HA -0.065 nan 4.420 nan 0.000 0.261 270 P C -0.438 177.029 177.300 0.278 0.000 1.165 270 P CA 0.423 63.675 63.100 0.254 0.000 0.759 270 P CB 0.440 32.233 31.700 0.155 0.000 0.772 271 R N 2.919 123.601 120.500 0.304 0.000 2.407 271 R HA 0.309 4.648 4.340 -0.002 0.000 0.303 271 R C -0.563 175.853 176.300 0.193 0.000 0.981 271 R CA -0.389 55.786 56.100 0.125 0.000 0.905 271 R CB 0.404 30.661 30.300 -0.072 0.000 1.099 271 R HN 0.520 nan 8.270 nan 0.000 0.459 272 H N 5.934 125.040 119.070 0.061 0.000 2.581 272 H HA 0.259 4.814 4.556 -0.002 0.000 0.308 272 H C 0.220 175.454 175.328 -0.157 0.000 1.040 272 H CA -0.279 55.699 56.048 -0.117 0.000 1.231 272 H CB 0.976 30.770 29.762 0.054 0.000 1.396 272 H HN 0.710 nan 8.280 nan 0.000 0.467 273 I N 3.035 123.222 120.570 -0.638 0.000 2.731 273 I HA -0.116 4.053 4.170 -0.002 0.000 0.260 273 I C 1.179 177.032 176.117 -0.439 0.000 1.138 273 I CA 0.401 61.423 61.300 -0.464 0.000 1.461 273 I CB 0.215 37.949 38.000 -0.443 0.000 1.128 273 I HN 0.454 nan 8.210 nan 0.000 0.438 274 S N 0.887 116.205 115.700 -0.636 0.000 4.087 274 S HA 0.234 4.703 4.470 -0.002 0.000 0.213 274 S C 1.080 175.610 174.600 -0.117 0.000 1.415 274 S CA -0.542 57.501 58.200 -0.260 0.000 0.893 274 S CB -0.015 63.123 63.200 -0.104 0.000 1.529 274 S HN 0.038 nan 8.310 nan 0.000 0.457 275 V N 1.346 121.239 119.914 -0.035 0.000 2.237 275 V HA 0.025 4.144 4.120 -0.002 0.000 0.245 275 V C 1.593 177.845 176.094 0.263 0.000 1.046 275 V CA 1.789 64.212 62.300 0.205 0.000 1.007 275 V CB -0.838 31.065 31.823 0.133 0.000 0.638 275 V HN 0.924 nan 8.190 nan 0.000 0.445 276 A N 0.303 123.253 122.820 0.217 0.000 2.664 276 A HA 0.697 5.016 4.320 -0.002 0.000 0.338 276 A C -0.338 177.386 177.584 0.232 0.000 1.280 276 A CA -0.419 51.767 52.037 0.249 0.000 0.809 276 A CB 0.114 19.276 19.000 0.270 0.000 1.114 276 A HN 0.375 nan 8.150 nan 0.000 0.479 277 M N 1.552 121.248 119.600 0.160 0.000 2.274 277 M HA 0.187 4.666 4.480 -0.002 0.000 0.344 277 M C 1.151 177.201 176.300 -0.417 0.000 1.161 277 M CA -0.579 54.695 55.300 -0.043 0.000 1.126 277 M CB 0.911 33.492 32.600 -0.031 0.000 1.522 277 M HN 0.750 nan 8.290 nan 0.000 0.461 278 D N 1.738 121.755 120.400 -0.639 0.000 2.149 278 D HA -0.224 4.415 4.640 -0.002 0.000 0.198 278 D C 1.509 177.448 176.300 -0.601 0.000 0.990 278 D CA 1.568 54.961 54.000 -1.012 0.000 0.839 278 D CB -0.450 39.985 40.800 -0.607 0.000 0.948 278 D HN 0.672 nan 8.370 nan 0.000 0.460 279 K N 0.072 120.154 120.400 -0.529 0.000 2.160 279 K HA -0.154 4.165 4.320 -0.002 0.000 0.206 279 K C 0.901 177.221 176.600 -0.467 0.000 1.047 279 K CA 1.047 56.987 56.287 -0.577 0.000 0.930 279 K CB -0.311 31.654 32.500 -0.891 0.000 0.720 279 K HN 0.263 nan 8.250 nan 0.000 0.450 280 F N 0.186 120.021 119.950 -0.192 0.000 2.750 280 F HA 0.271 4.797 4.527 -0.002 0.000 0.297 280 F C 1.009 176.718 175.800 -0.152 0.000 1.138 280 F CA -0.211 57.702 58.000 -0.145 0.000 1.346 280 F CB 0.899 39.827 39.000 -0.121 0.000 0.965 280 F HN 0.177 nan 8.300 nan 0.000 0.514 281 G N 0.239 108.973 108.800 -0.110 0.000 2.249 281 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.273 281 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.273 281 G C 0.313 175.239 174.900 0.043 0.000 1.036 281 G CA 0.248 45.303 45.100 -0.075 0.000 0.824 281 G HN 0.570 nan 8.290 nan 0.000 0.504 282 F N -1.771 118.233 119.950 0.089 0.000 3.043 282 F HA -0.238 4.288 4.527 -0.002 0.000 0.290 282 F C 1.041 176.892 175.800 0.085 0.000 0.844 282 F CA 1.343 59.391 58.000 0.079 0.000 1.184 282 F CB -1.919 37.108 39.000 0.045 0.000 1.246 282 F HN 1.222 nan 8.300 nan 0.000 0.536 283 S N -1.211 114.609 115.700 0.201 0.000 2.596 283 S HA 0.750 5.219 4.470 -0.002 0.000 0.270 283 S C -0.529 174.141 174.600 0.117 0.000 1.155 283 S CA -1.503 56.788 58.200 0.152 0.000 0.827 283 S CB 2.052 65.318 63.200 0.110 0.000 1.130 283 S HN 0.087 nan 8.310 nan 0.000 0.467 284 L N 2.594 123.865 121.223 0.080 0.000 2.543 284 L HA 0.169 4.508 4.340 -0.002 0.000 0.285 284 L C -0.739 176.046 176.870 -0.142 0.000 1.236 284 L CA -0.911 53.931 54.840 0.003 0.000 0.871 284 L CB -0.446 41.598 42.059 -0.025 0.000 1.121 284 L HN 0.685 nan 8.230 nan 0.000 0.501 285 P HA -0.086 nan 4.420 nan 0.000 0.222 285 P C -0.626 176.604 177.300 -0.116 0.000 1.153 285 P CA 1.210 63.996 63.100 -0.522 0.000 0.798 285 P CB 0.253 31.215 31.700 -1.230 0.000 0.796 286 Y N -6.482 113.631 120.300 -0.311 0.000 2.565 286 Y HA 0.368 4.917 4.550 -0.001 0.000 0.330 286 Y C 0.684 176.501 175.900 -0.139 0.000 1.150 286 Y CA -1.199 56.783 58.100 -0.198 0.000 1.055 286 Y CB 0.127 38.460 38.460 -0.212 0.000 1.337 286 Y HN -0.452 nan 8.280 nan 0.000 0.457 287 V N 1.398 121.280 119.914 -0.053 0.000 2.720 287 V HA -0.213 3.906 4.120 -0.002 0.000 0.256 287 V C 0.986 176.921 176.094 -0.264 0.000 1.082 287 V CA 2.092 64.319 62.300 -0.122 0.000 1.101 287 V CB -0.671 31.131 31.823 -0.035 0.000 0.693 287 V HN 0.849 nan 8.190 nan 0.000 0.479 288 Q N -1.381 118.229 119.800 -0.317 0.000 2.247 288 Q HA 0.131 4.470 4.340 -0.002 0.000 0.205 288 Q C 0.074 175.535 176.000 -0.899 0.000 0.896 288 Q CA -0.099 55.206 55.803 -0.830 0.000 0.950 288 Q CB -0.072 28.301 28.738 -0.607 0.000 1.054 288 Q HN 0.681 nan 8.270 nan 0.000 0.482 289 Y N 0.144 119.728 120.300 -1.194 0.000 2.404 289 Y HA 0.237 4.786 4.550 -0.001 0.000 0.344 289 Y C -0.421 174.991 175.900 -0.813 0.000 0.995 289 Y CA -1.436 55.910 58.100 -1.256 0.000 1.201 289 Y CB 0.227 37.746 38.460 -1.568 0.000 1.151 289 Y HN 0.125 nan 8.280 nan 0.000 0.517 290 F N 5.175 124.562 119.950 -0.938 0.000 2.805 290 F HA 0.527 5.053 4.527 -0.002 0.000 0.317 290 F C 0.592 176.058 175.800 -0.558 0.000 1.146 290 F CA -0.684 56.892 58.000 -0.706 0.000 1.265 290 F CB -0.073 38.757 39.000 -0.283 0.000 0.992 290 F HN 0.599 nan 8.300 nan 0.000 0.511 291 G N -0.598 107.532 108.800 -1.116 0.000 2.535 291 G HA2 0.470 4.429 3.960 -0.002 0.000 0.303 291 G HA3 0.470 4.429 3.960 -0.002 0.000 0.303 291 G C 0.753 175.405 174.900 -0.412 0.000 1.237 291 G CA 0.048 44.761 45.100 -0.645 0.000 0.986 291 G HN 0.772 nan 8.290 nan 0.000 0.494 292 G N -1.759 106.994 108.800 -0.078 0.000 5.356 292 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.309 292 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.309 292 G C 0.040 174.907 174.900 -0.056 0.000 1.451 292 G CA 0.752 45.870 45.100 0.030 0.000 0.978 292 G HN 1.722 nan 8.290 nan 0.000 0.771 293 V N 1.674 121.471 119.914 -0.196 0.000 2.623 293 V HA 0.762 4.881 4.120 -0.002 0.000 0.304 293 V C 0.154 175.998 176.094 -0.417 0.000 1.054 293 V CA 0.324 62.485 62.300 -0.231 0.000 0.882 293 V CB 1.614 33.310 31.823 -0.212 0.000 1.002 293 V HN 1.679 nan 8.190 nan 0.000 0.424 294 S N 2.676 118.197 115.700 -0.298 0.000 2.776 294 S HA 1.015 5.484 4.470 -0.002 0.000 0.292 294 S C -0.736 173.862 174.600 -0.004 0.000 1.187 294 S CA -0.395 57.612 58.200 -0.323 0.000 0.834 294 S CB 2.333 65.088 63.200 -0.742 0.000 1.199 294 S HN 1.855 nan 8.310 nan 0.000 0.514 295 A N 0.121 123.031 122.820 0.150 0.000 2.513 295 A HA 0.744 5.063 4.320 -0.002 0.000 0.296 295 A C -1.966 175.890 177.584 0.453 0.000 1.052 295 A CA -0.501 51.717 52.037 0.301 0.000 0.714 295 A CB 0.959 20.065 19.000 0.177 0.000 1.279 295 A HN 0.721 nan 8.150 nan 0.000 0.397 296 L N 1.893 123.463 121.223 0.578 0.000 2.410 296 L HA 0.585 4.924 4.340 -0.002 0.000 0.270 296 L C 0.831 178.012 176.870 0.518 0.000 0.983 296 L CA -0.189 54.987 54.840 0.560 0.000 0.822 296 L CB 2.214 44.682 42.059 0.681 0.000 1.285 296 L HN 0.896 nan 8.230 nan 0.000 0.409 297 S N 1.593 117.533 115.700 0.401 0.000 2.596 297 S HA 0.132 4.601 4.470 -0.002 0.000 0.260 297 S C 1.155 176.033 174.600 0.463 0.000 1.336 297 S CA -0.070 58.348 58.200 0.363 0.000 0.993 297 S CB 0.743 64.099 63.200 0.261 0.000 0.923 297 S HN 0.730 nan 8.310 nan 0.000 0.567 298 K N 0.352 121.043 120.400 0.485 0.000 2.063 298 K HA -0.173 4.146 4.320 -0.002 0.000 0.208 298 K C 2.113 178.931 176.600 0.363 0.000 1.048 298 K CA 1.635 58.253 56.287 0.552 0.000 0.928 298 K CB -0.244 32.556 32.500 0.499 0.000 0.713 298 K HN 0.648 nan 8.250 nan 0.000 0.442 299 Q N 0.636 120.593 119.800 0.260 0.000 2.046 299 Q HA -0.161 4.178 4.340 -0.002 0.000 0.200 299 Q C 2.111 178.204 176.000 0.154 0.000 0.975 299 Q CA 1.498 57.409 55.803 0.180 0.000 0.836 299 Q CB -0.439 28.381 28.738 0.136 0.000 0.896 299 Q HN 0.505 nan 8.270 nan 0.000 0.428 300 Q N -0.159 119.750 119.800 0.182 0.000 2.112 300 Q HA -0.169 4.170 4.340 -0.002 0.000 0.206 300 Q C 1.925 177.994 176.000 0.115 0.000 0.987 300 Q CA 1.444 57.337 55.803 0.150 0.000 0.858 300 Q CB -0.322 28.538 28.738 0.203 0.000 0.905 300 Q HN 0.263 nan 8.270 nan 0.000 0.420 301 F N 0.830 120.765 119.950 -0.026 0.000 2.075 301 F HA -0.206 4.320 4.527 -0.002 0.000 0.297 301 F C 1.755 177.382 175.800 -0.290 0.000 1.113 301 F CA 1.115 58.965 58.000 -0.250 0.000 1.218 301 F CB -0.070 38.648 39.000 -0.471 0.000 0.984 301 F HN -0.020 nan 8.300 nan 0.000 0.472 302 L N 0.247 121.472 121.223 0.003 0.000 2.201 302 L HA -0.187 4.152 4.340 -0.002 0.000 0.212 302 L C 2.674 179.493 176.870 -0.085 0.000 1.105 302 L CA 1.740 56.550 54.840 -0.050 0.000 0.775 302 L CB -1.214 40.897 42.059 0.086 0.000 0.913 302 L HN 0.275 nan 8.230 nan 0.000 0.440 303 S N 0.051 115.721 115.700 -0.051 0.000 2.399 303 S HA -0.142 4.327 4.470 -0.002 0.000 0.231 303 S C 1.685 176.237 174.600 -0.081 0.000 1.022 303 S CA 1.276 59.450 58.200 -0.043 0.000 0.983 303 S CB -0.798 62.396 63.200 -0.009 0.000 0.803 303 S HN 0.610 nan 8.310 nan 0.000 0.480 304 I N -1.067 119.414 120.570 -0.148 0.000 3.861 304 I HA 0.344 4.513 4.170 -0.002 0.000 0.329 304 I C 0.632 176.630 176.117 -0.199 0.000 1.321 304 I CA 0.005 61.215 61.300 -0.150 0.000 1.126 304 I CB -1.005 36.902 38.000 -0.154 0.000 1.018 304 I HN 0.376 nan 8.210 nan 0.000 0.407 305 N N 1.984 120.548 118.700 -0.227 0.000 2.780 305 N HA -0.171 4.568 4.740 -0.002 0.000 0.248 305 N C 0.794 176.076 175.510 -0.380 0.000 1.102 305 N CA 0.172 53.090 53.050 -0.220 0.000 0.697 305 N CB -1.027 37.384 38.487 -0.126 0.000 1.028 305 N HN 0.907 nan 8.380 nan 0.000 0.554 306 G N -0.578 107.775 108.800 -0.745 0.000 2.601 306 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.261 306 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.261 306 G C -0.268 174.152 174.900 -0.799 0.000 1.289 306 G CA 0.320 44.570 45.100 -1.416 0.000 0.920 306 G HN 0.280 nan 8.290 nan 0.000 0.571 307 F N 2.598 122.163 119.950 -0.641 0.000 2.408 307 F HA 0.597 5.124 4.527 -0.001 0.000 0.325 307 F C -1.106 174.549 175.800 -0.241 0.000 1.082 307 F CA -2.208 55.557 58.000 -0.392 0.000 1.032 307 F CB 0.633 39.419 39.000 -0.356 0.000 1.259 307 F HN 0.344 nan 8.300 nan 0.000 0.503 308 P HA 0.128 nan 4.420 nan 0.000 0.274 308 P C -0.474 176.839 177.300 0.021 0.000 1.231 308 P CA -0.068 63.068 63.100 0.060 0.000 0.790 308 P CB 1.198 33.007 31.700 0.182 0.000 0.951 309 N N 1.120 119.827 118.700 0.011 0.000 2.273 309 N HA 0.041 4.780 4.740 -0.002 0.000 0.192 309 N C 0.676 176.105 175.510 -0.136 0.000 1.132 309 N CA 0.237 53.236 53.050 -0.086 0.000 0.887 309 N CB 0.050 38.525 38.487 -0.019 0.000 1.048 309 N HN 0.489 nan 8.380 nan 0.000 0.490 310 N N 0.008 118.713 118.700 0.008 0.000 2.383 310 N HA 0.024 4.763 4.740 -0.002 0.000 0.192 310 N C -0.757 174.705 175.510 -0.080 0.000 1.141 310 N CA 0.032 53.103 53.050 0.035 0.000 0.851 310 N CB 0.166 38.679 38.487 0.043 0.000 0.976 310 N HN 0.110 nan 8.380 nan 0.000 0.465 311 Y N 0.214 120.384 120.300 -0.217 0.000 2.454 311 Y HA 0.238 4.787 4.550 -0.002 0.000 0.345 311 Y C -0.691 175.037 175.900 -0.286 0.000 0.970 311 Y CA -0.873 57.130 58.100 -0.162 0.000 1.204 311 Y CB 0.080 38.429 38.460 -0.184 0.000 1.122 311 Y HN -0.008 nan 8.280 nan 0.000 0.514 312 W N 2.247 123.575 121.300 0.047 0.000 2.573 312 W HA 0.647 5.306 4.660 -0.002 0.000 0.326 312 W C 0.358 176.929 176.519 0.087 0.000 1.049 312 W CA -0.512 56.866 57.345 0.055 0.000 1.220 312 W CB 1.655 31.134 29.460 0.032 0.000 1.373 312 W HN 0.844 nan 8.180 nan 0.000 0.507 313 G N 1.499 110.501 108.800 0.338 0.000 2.756 313 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.678 313 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.678 313 G C -1.393 173.681 174.900 0.290 0.000 1.349 313 G CA -1.174 44.113 45.100 0.312 0.000 0.847 313 G HN 0.729 nan 8.290 nan 0.000 0.548 314 W N 1.202 122.588 121.300 0.144 0.000 2.190 314 W HA 0.534 5.193 4.660 -0.002 0.000 0.330 314 W C 0.861 177.425 176.519 0.075 0.000 1.299 314 W CA 1.998 59.414 57.345 0.118 0.000 1.215 314 W CB 0.673 30.191 29.460 0.097 0.000 1.147 314 W HN 2.413 nan 8.180 nan 0.000 0.563 315 G N 2.904 110.998 108.800 -1.177 0.000 2.721 315 G HA2 0.381 4.340 3.960 -0.002 0.000 0.686 315 G HA3 0.381 4.340 3.960 -0.002 0.000 0.686 315 G C 0.549 175.114 174.900 -0.558 0.000 1.236 315 G CA 0.088 44.421 45.100 -1.279 0.000 0.786 315 G HN 2.121 nan 8.290 nan 0.000 0.616 316 G N 0.441 108.936 108.800 -0.507 0.000 2.304 316 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.252 316 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.252 316 G C 1.397 176.007 174.900 -0.483 0.000 1.014 316 G CA 1.507 46.424 45.100 -0.305 0.000 0.619 316 G HN 2.212 nan 8.290 nan 0.000 0.525 317 E N 2.120 121.923 120.200 -0.663 0.000 2.110 317 E HA -0.158 4.191 4.350 -0.002 0.000 0.193 317 E C 1.851 178.060 176.600 -0.653 0.000 0.988 317 E CA 2.027 57.811 56.400 -1.026 0.000 0.804 317 E CB -0.730 28.557 29.700 -0.688 0.000 0.745 317 E HN 0.567 nan 8.360 nan 0.000 0.458 318 D N 1.515 121.655 120.400 -0.434 0.000 2.144 318 D HA -0.204 4.435 4.640 -0.002 0.000 0.199 318 D C 1.362 177.567 176.300 -0.159 0.000 0.984 318 D CA 1.211 55.033 54.000 -0.297 0.000 0.834 318 D CB -0.577 40.090 40.800 -0.223 0.000 0.955 318 D HN 0.210 nan 8.370 nan 0.000 0.465 319 D N 0.738 121.055 120.400 -0.139 0.000 2.183 319 D HA -0.147 4.492 4.640 -0.002 0.000 0.203 319 D C 1.705 177.985 176.300 -0.033 0.000 0.969 319 D CA 0.809 54.796 54.000 -0.022 0.000 0.842 319 D CB -0.189 40.611 40.800 0.001 0.000 0.957 319 D HN 0.353 nan 8.370 nan 0.000 0.484 320 D N 1.170 121.456 120.400 -0.189 0.000 2.144 320 D HA -0.118 4.521 4.640 -0.002 0.000 0.199 320 D C 2.209 178.429 176.300 -0.133 0.000 0.984 320 D CA 0.499 54.406 54.000 -0.155 0.000 0.834 320 D CB 0.056 40.632 40.800 -0.373 0.000 0.955 320 D HN 0.202 nan 8.370 nan 0.000 0.465 321 I N 0.139 120.584 120.570 -0.207 0.000 2.614 321 I HA -0.236 3.933 4.170 -0.002 0.000 0.258 321 I C 2.231 178.249 176.117 -0.165 0.000 1.189 321 I CA 0.505 61.693 61.300 -0.186 0.000 1.462 321 I CB -0.305 37.496 38.000 -0.331 0.000 1.092 321 I HN 0.095 nan 8.210 nan 0.000 0.442 322 Y N 2.435 122.577 120.300 -0.263 0.000 2.153 322 Y HA -0.199 4.351 4.550 -0.001 0.000 0.289 322 Y C 2.366 178.080 175.900 -0.309 0.000 1.127 322 Y CA 1.590 59.475 58.100 -0.359 0.000 1.131 322 Y CB -0.333 37.986 38.460 -0.236 0.000 0.995 322 Y HN 0.143 nan 8.280 nan 0.000 0.505 323 N N 0.613 119.208 118.700 -0.176 0.000 2.094 323 N HA -0.192 4.547 4.740 -0.002 0.000 0.191 323 N C 1.893 177.217 175.510 -0.311 0.000 1.023 323 N CA 1.752 54.603 53.050 -0.332 0.000 0.857 323 N CB -0.531 37.904 38.487 -0.086 0.000 1.013 323 N HN 0.397 nan 8.380 nan 0.000 0.426 324 R N 0.676 121.119 120.500 -0.095 0.000 2.080 324 R HA -0.094 4.245 4.340 -0.002 0.000 0.236 324 R C 2.186 178.429 176.300 -0.094 0.000 1.137 324 R CA 0.966 57.069 56.100 0.006 0.000 0.943 324 R CB -0.708 29.576 30.300 -0.025 0.000 0.846 324 R HN 0.233 nan 8.270 nan 0.000 0.431 325 L N 1.140 122.224 121.223 -0.231 0.000 1.951 325 L HA -0.238 4.101 4.340 -0.002 0.000 0.222 325 L C 2.161 178.862 176.870 -0.282 0.000 1.078 325 L CA 2.640 57.315 54.840 -0.276 0.000 0.778 325 L CB -1.507 40.286 42.059 -0.444 0.000 0.893 325 L HN 0.253 nan 8.230 nan 0.000 0.436 326 A N -0.509 122.034 122.820 -0.461 0.000 1.986 326 A HA -0.257 4.062 4.320 -0.002 0.000 0.220 326 A C 2.105 179.524 177.584 -0.275 0.000 1.171 326 A CA 1.957 53.727 52.037 -0.445 0.000 0.640 326 A CB -1.258 17.349 19.000 -0.654 0.000 0.811 326 A HN 0.640 nan 8.150 nan 0.000 0.451 327 F N -1.320 118.537 119.950 -0.154 0.000 2.771 327 F HA 0.005 4.531 4.527 -0.002 0.000 0.299 327 F C 1.817 177.566 175.800 -0.086 0.000 1.177 327 F CA 0.126 58.065 58.000 -0.102 0.000 1.450 327 F CB 0.333 39.283 39.000 -0.084 0.000 1.114 327 F HN 0.039 nan 8.300 nan 0.000 0.587 328 R N -0.114 120.421 120.500 0.058 0.000 2.596 328 R HA 0.255 4.594 4.340 -0.002 0.000 0.369 328 R C 1.196 177.490 176.300 -0.010 0.000 1.042 328 R CA 0.408 56.519 56.100 0.019 0.000 1.120 328 R CB 0.153 30.450 30.300 -0.005 0.000 1.353 328 R HN 0.236 nan 8.270 nan 0.000 0.564 329 G N 1.262 110.046 108.800 -0.026 0.000 2.184 329 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.264 329 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.264 329 G C 0.282 175.148 174.900 -0.057 0.000 0.975 329 G CA 0.633 45.711 45.100 -0.037 0.000 0.642 329 G HN 0.239 nan 8.290 nan 0.000 0.536 330 M N 0.540 120.089 119.600 -0.084 0.000 2.471 330 M HA 0.628 5.107 4.480 -0.002 0.000 0.309 330 M C 0.715 176.927 176.300 -0.145 0.000 1.186 330 M CA -0.122 55.126 55.300 -0.086 0.000 1.008 330 M CB 1.869 34.427 32.600 -0.071 0.000 1.551 330 M HN 0.466 nan 8.290 nan 0.000 0.477 331 S N 0.105 115.736 115.700 -0.116 0.000 2.671 331 S HA 0.698 5.167 4.470 -0.002 0.000 0.299 331 S C -0.948 173.579 174.600 -0.122 0.000 1.116 331 S CA -0.877 57.240 58.200 -0.138 0.000 0.912 331 S CB 1.675 64.829 63.200 -0.076 0.000 1.130 331 S HN 0.453 nan 8.310 nan 0.000 0.501 332 V N 2.582 122.427 119.914 -0.115 0.000 2.406 332 V HA 0.532 4.651 4.120 -0.002 0.000 0.272 332 V C 0.496 176.602 176.094 0.021 0.000 1.043 332 V CA -0.298 61.972 62.300 -0.049 0.000 0.915 332 V CB 1.021 32.840 31.823 -0.007 0.000 0.988 332 V HN 0.946 nan 8.190 nan 0.000 0.466 333 S N 6.626 122.349 115.700 0.038 0.000 2.578 333 S HA 0.771 5.240 4.470 -0.002 0.000 0.283 333 S C -0.385 174.191 174.600 -0.040 0.000 1.195 333 S CA -0.659 57.530 58.200 -0.017 0.000 1.050 333 S CB 0.725 63.886 63.200 -0.065 0.000 1.012 333 S HN 0.764 nan 8.310 nan 0.000 0.511 334 R N 2.124 122.587 120.500 -0.062 0.000 2.739 334 R HA 0.535 4.874 4.340 -0.002 0.000 0.271 334 R C -2.667 173.591 176.300 -0.072 0.000 1.010 334 R CA -1.672 54.398 56.100 -0.051 0.000 0.897 334 R CB 1.791 32.127 30.300 0.059 0.000 1.236 334 R HN 0.526 nan 8.270 nan 0.000 0.466 335 P HA 0.095 nan 4.420 nan 0.000 0.279 335 P C -0.993 176.318 177.300 0.019 0.000 1.276 335 P CA -0.583 62.508 63.100 -0.015 0.000 0.801 335 P CB 0.600 32.304 31.700 0.006 0.000 1.127 336 N N -0.902 117.815 118.700 0.029 0.000 2.294 336 N HA 0.068 4.807 4.740 -0.002 0.000 0.248 336 N C 0.928 176.465 175.510 0.044 0.000 1.300 336 N CA -0.504 52.566 53.050 0.033 0.000 0.925 336 N CB 0.332 38.834 38.487 0.024 0.000 1.188 336 N HN 0.356 nan 8.380 nan 0.000 0.512 337 A N 0.015 122.865 122.820 0.050 0.000 2.209 337 A HA 0.040 4.359 4.320 -0.002 0.000 0.212 337 A C 1.817 179.437 177.584 0.061 0.000 1.158 337 A CA 0.472 52.552 52.037 0.071 0.000 0.742 337 A CB -0.371 18.674 19.000 0.074 0.000 0.790 337 A HN 0.492 nan 8.150 nan 0.000 0.472 338 V N -0.211 119.720 119.914 0.028 0.000 2.521 338 V HA -0.059 4.060 4.120 -0.002 0.000 0.239 338 V C 2.243 178.340 176.094 0.006 0.000 1.053 338 V CA 1.312 63.611 62.300 -0.002 0.000 1.073 338 V CB -0.259 31.547 31.823 -0.028 0.000 0.746 338 V HN 0.739 nan 8.190 nan 0.000 0.476 339 I N 0.067 120.647 120.570 0.017 0.000 2.928 339 I HA 0.114 4.283 4.170 -0.002 0.000 0.266 339 I C 1.688 177.845 176.117 0.067 0.000 1.234 339 I CA 1.452 62.776 61.300 0.040 0.000 1.483 339 I CB -0.352 37.682 38.000 0.057 0.000 1.097 339 I HN 0.257 nan 8.210 nan 0.000 0.455 340 G N 1.769 110.607 108.800 0.064 0.000 3.383 340 G HA2 0.137 4.096 3.960 -0.002 0.000 0.251 340 G HA3 0.137 4.096 3.960 -0.002 0.000 0.251 340 G C 0.254 175.216 174.900 0.103 0.000 1.203 340 G CA -0.448 44.694 45.100 0.069 0.000 0.852 340 G HN 0.287 nan 8.290 nan 0.000 0.531 341 K N 0.070 120.540 120.400 0.117 0.000 2.270 341 K HA 0.484 4.803 4.320 -0.002 0.000 0.276 341 K C -0.478 176.227 176.600 0.175 0.000 1.023 341 K CA -0.256 56.148 56.287 0.194 0.000 0.955 341 K CB 1.103 33.695 32.500 0.154 0.000 0.975 341 K HN 0.180 nan 8.250 nan 0.000 0.471 342 C N 1.335 120.761 119.300 0.210 0.000 3.241 342 C HA 0.515 4.974 4.460 -0.002 0.000 0.312 342 C C -0.553 174.522 174.990 0.141 0.000 1.350 342 C CA -1.199 57.907 59.018 0.147 0.000 1.415 342 C CB 1.814 29.623 27.740 0.115 0.000 1.770 342 C HN 0.812 nan 8.230 nan 0.000 0.466 343 R N 0.888 121.462 120.500 0.124 0.000 2.711 343 R HA 0.719 5.058 4.340 -0.002 0.000 0.284 343 R C -0.950 175.414 176.300 0.107 0.000 0.968 343 R CA -0.545 55.632 56.100 0.128 0.000 0.924 343 R CB 1.895 32.319 30.300 0.207 0.000 1.162 343 R HN 0.772 nan 8.270 nan 0.000 0.465 344 M N 3.831 123.426 119.600 -0.008 0.000 2.311 344 M HA 0.423 4.902 4.480 -0.002 0.000 0.325 344 M C -0.998 175.141 176.300 -0.269 0.000 1.061 344 M CA -0.644 54.579 55.300 -0.127 0.000 0.957 344 M CB 1.216 33.720 32.600 -0.159 0.000 1.646 344 M HN 0.545 nan 8.290 nan 0.000 0.434 345 I N 5.563 125.795 120.570 -0.563 0.000 2.452 345 I HA 0.184 4.353 4.170 -0.002 0.000 0.287 345 I C 0.159 176.081 176.117 -0.326 0.000 1.079 345 I CA -0.559 60.288 61.300 -0.755 0.000 1.387 345 I CB -0.001 37.297 38.000 -1.171 0.000 1.404 345 I HN 0.573 nan 8.210 nan 0.000 0.522 346 R N 5.469 125.810 120.500 -0.266 0.000 2.357 346 R HA 0.459 4.798 4.340 -0.002 0.000 0.296 346 R C -0.571 175.615 176.300 -0.190 0.000 1.052 346 R CA -0.621 55.295 56.100 -0.306 0.000 0.988 346 R CB 0.737 30.890 30.300 -0.245 0.000 1.025 346 R HN 0.728 nan 8.270 nan 0.000 0.469 347 H N -3.060 115.984 119.070 -0.043 0.000 3.012 347 H HA 0.404 4.959 4.556 -0.002 0.000 0.367 347 H C -0.705 174.590 175.328 -0.054 0.000 1.211 347 H CA -1.037 55.011 56.048 0.000 0.000 1.139 347 H CB 0.584 30.414 29.762 0.114 0.000 1.838 347 H HN 0.516 nan 8.280 nan 0.000 0.550 348 S N 0.994 116.702 115.700 0.013 0.000 2.579 348 S HA 0.126 4.595 4.470 -0.002 0.000 0.275 348 S C 0.501 175.102 174.600 0.002 0.000 1.345 348 S CA -0.997 57.181 58.200 -0.037 0.000 1.031 348 S CB 0.913 64.096 63.200 -0.029 0.000 0.892 348 S HN 0.867 nan 8.310 nan 0.000 0.529 349 R N 0.921 121.384 120.500 -0.061 0.000 2.585 349 R HA -0.022 4.317 4.340 -0.002 0.000 0.275 349 R C -0.420 175.854 176.300 -0.043 0.000 1.018 349 R CA 0.047 56.107 56.100 -0.067 0.000 1.072 349 R CB 0.145 30.373 30.300 -0.120 0.000 0.953 349 R HN 0.739 nan 8.270 nan 0.000 0.419 350 D N 3.124 123.495 120.400 -0.048 0.000 2.312 350 D HA 0.041 4.680 4.640 -0.002 0.000 0.252 350 D C 0.126 176.412 176.300 -0.023 0.000 1.150 350 D CA -0.070 53.895 54.000 -0.060 0.000 0.870 350 D CB 1.304 42.035 40.800 -0.115 0.000 1.153 350 D HN 0.486 nan 8.370 nan 0.000 0.457 351 K N 2.114 122.505 120.400 -0.016 0.000 2.280 351 K HA -0.078 4.241 4.320 -0.002 0.000 0.202 351 K C 1.106 177.727 176.600 0.034 0.000 1.047 351 K CA 0.858 57.150 56.287 0.007 0.000 0.942 351 K CB 0.267 32.769 32.500 0.004 0.000 0.739 351 K HN 0.136 nan 8.250 nan 0.000 0.457 352 K N 0.653 121.074 120.400 0.035 0.000 2.469 352 K HA 0.094 4.413 4.320 -0.002 0.000 0.201 352 K C -0.110 176.575 176.600 0.141 0.000 1.028 352 K CA 0.200 56.537 56.287 0.083 0.000 1.170 352 K CB 0.138 32.684 32.500 0.077 0.000 0.874 352 K HN 0.008 nan 8.250 nan 0.000 0.507 353 N N 1.294 120.068 118.700 0.124 0.000 2.639 353 N HA 0.012 4.751 4.740 -0.002 0.000 0.265 353 N C -1.088 174.544 175.510 0.204 0.000 1.689 353 N CA 0.009 53.184 53.050 0.208 0.000 0.813 353 N CB 0.446 39.041 38.487 0.180 0.000 1.353 353 N HN -0.127 nan 8.380 nan 0.000 0.510 354 E N 0.556 120.859 120.200 0.172 0.000 2.366 354 E HA 0.266 4.615 4.350 -0.002 0.000 0.266 354 E C -2.262 174.483 176.600 0.242 0.000 1.051 354 E CA -1.622 54.867 56.400 0.148 0.000 0.884 354 E CB 0.269 30.032 29.700 0.105 0.000 1.006 354 E HN 0.282 nan 8.360 nan 0.000 0.417 355 P HA -0.108 nan 4.420 nan 0.000 0.261 355 P C -0.119 177.321 177.300 0.234 0.000 1.173 355 P CA 0.299 63.624 63.100 0.375 0.000 0.760 355 P CB 0.287 32.177 31.700 0.317 0.000 0.783 356 N N 5.344 124.161 118.700 0.194 0.000 2.405 356 N HA 0.067 4.806 4.740 -0.002 0.000 0.260 356 N C -1.610 173.933 175.510 0.055 0.000 1.152 356 N CA -2.040 51.077 53.050 0.112 0.000 0.948 356 N CB 0.125 38.663 38.487 0.084 0.000 1.111 356 N HN 0.175 nan 8.380 nan 0.000 0.485 357 P HA -0.137 nan 4.420 nan 0.000 0.218 357 P C 0.362 177.699 177.300 0.061 0.000 1.148 357 P CA 1.453 64.600 63.100 0.079 0.000 0.822 357 P CB 0.237 31.982 31.700 0.074 0.000 0.784 358 Q N -0.648 119.167 119.800 0.025 0.000 2.403 358 Q HA 0.014 4.353 4.340 -0.002 0.000 0.203 358 Q C 2.149 178.124 176.000 -0.043 0.000 0.932 358 Q CA 0.047 55.853 55.803 0.006 0.000 0.945 358 Q CB -0.375 28.350 28.738 -0.021 0.000 1.045 358 Q HN 0.398 nan 8.270 nan 0.000 0.511 359 R N 0.522 120.953 120.500 -0.115 0.000 2.103 359 R HA -0.171 4.168 4.340 -0.002 0.000 0.242 359 R C 1.373 177.568 176.300 -0.175 0.000 1.142 359 R CA 1.686 57.676 56.100 -0.183 0.000 0.960 359 R CB -0.741 29.371 30.300 -0.312 0.000 0.858 359 R HN 0.204 nan 8.270 nan 0.000 0.439 360 F N 1.744 121.722 119.950 0.047 0.000 2.234 360 F HA -0.091 4.435 4.527 -0.002 0.000 0.299 360 F C 2.126 177.929 175.800 0.004 0.000 1.087 360 F CA 1.023 59.036 58.000 0.022 0.000 1.340 360 F CB -0.122 38.885 39.000 0.011 0.000 1.031 360 F HN 0.033 nan 8.300 nan 0.000 0.500 361 D N 0.114 120.615 120.400 0.169 0.000 2.103 361 D HA -0.089 4.550 4.640 -0.002 0.000 0.199 361 D C 2.307 178.649 176.300 0.069 0.000 0.978 361 D CA 0.986 55.051 54.000 0.109 0.000 0.829 361 D CB -0.338 40.543 40.800 0.136 0.000 0.981 361 D HN 0.178 nan 8.370 nan 0.000 0.464 362 R N 0.721 121.254 120.500 0.055 0.000 2.091 362 R HA -0.088 4.251 4.340 -0.002 0.000 0.238 362 R C 2.484 178.870 176.300 0.142 0.000 1.136 362 R CA 1.091 57.216 56.100 0.041 0.000 0.959 362 R CB -0.502 29.642 30.300 -0.259 0.000 0.856 362 R HN 0.364 nan 8.270 nan 0.000 0.437 363 I N -2.382 118.287 120.570 0.164 0.000 3.083 363 I HA 0.026 4.195 4.170 -0.002 0.000 0.273 363 I C 1.681 177.842 176.117 0.074 0.000 1.297 363 I CA 1.151 62.547 61.300 0.159 0.000 1.452 363 I CB -0.217 37.857 38.000 0.123 0.000 1.078 363 I HN -0.036 nan 8.210 nan 0.000 0.484 364 A N 0.355 123.141 122.820 -0.057 0.000 2.238 364 A HA 0.108 4.427 4.320 -0.002 0.000 0.210 364 A C 1.143 178.558 177.584 -0.281 0.000 1.179 364 A CA 0.228 52.148 52.037 -0.194 0.000 0.827 364 A CB -0.757 18.037 19.000 -0.343 0.000 0.856 364 A HN 0.670 nan 8.150 nan 0.000 0.488 365 H N -1.528 117.607 119.070 0.108 0.000 2.512 365 H HA 0.158 4.713 4.556 -0.002 0.000 0.276 365 H C 1.411 176.778 175.328 0.065 0.000 1.126 365 H CA 0.336 56.424 56.048 0.066 0.000 1.060 365 H CB 0.480 30.261 29.762 0.031 0.000 1.646 365 H HN 0.278 nan 8.280 nan 0.000 0.571 366 T N 0.763 115.444 114.554 0.211 0.000 2.635 366 T HA -0.266 4.083 4.350 -0.002 0.000 0.267 366 T C 2.095 176.831 174.700 0.061 0.000 1.040 366 T CA 1.870 64.096 62.100 0.210 0.000 1.156 366 T CB -0.026 69.036 68.868 0.324 0.000 0.863 366 T HN 0.293 nan 8.240 nan 0.000 0.430 367 K N 1.745 122.045 120.400 -0.166 0.000 2.071 367 K HA -0.251 4.068 4.320 -0.002 0.000 0.217 367 K C 2.269 178.650 176.600 -0.365 0.000 1.054 367 K CA 2.313 58.093 56.287 -0.845 0.000 0.937 367 K CB -0.324 31.448 32.500 -1.212 0.000 0.719 367 K HN 0.648 nan 8.250 nan 0.000 0.454 368 E N -0.776 119.316 120.200 -0.179 0.000 2.076 368 E HA -0.116 4.233 4.350 -0.002 0.000 0.190 368 E C 1.854 178.422 176.600 -0.054 0.000 0.979 368 E CA 1.686 58.023 56.400 -0.104 0.000 0.807 368 E CB -0.757 28.904 29.700 -0.065 0.000 0.761 368 E HN 0.534 nan 8.360 nan 0.000 0.454 369 T N 0.389 114.940 114.554 -0.006 0.000 2.995 369 T HA -0.068 4.281 4.350 -0.002 0.000 0.269 369 T C 2.104 176.812 174.700 0.014 0.000 1.091 369 T CA 1.149 63.258 62.100 0.015 0.000 1.128 369 T CB -0.566 68.335 68.868 0.055 0.000 0.891 369 T HN 0.343 nan 8.240 nan 0.000 0.492 370 M N 0.139 119.744 119.600 0.007 0.000 2.722 370 M HA 0.280 4.759 4.480 -0.002 0.000 0.238 370 M C 1.153 177.434 176.300 -0.031 0.000 1.098 370 M CA 0.963 56.263 55.300 -0.000 0.000 1.062 370 M CB -0.607 32.002 32.600 0.015 0.000 1.573 370 M HN 0.204 nan 8.290 nan 0.000 0.531 371 L N 0.064 121.265 121.223 -0.036 0.000 2.408 371 L HA 0.114 4.453 4.340 -0.002 0.000 0.215 371 L C 1.832 178.685 176.870 -0.027 0.000 1.081 371 L CA 0.580 55.396 54.840 -0.041 0.000 0.840 371 L CB 0.101 42.130 42.059 -0.050 0.000 1.002 371 L HN 0.507 nan 8.230 nan 0.000 0.468 372 S N -2.960 112.729 115.700 -0.018 0.000 2.650 372 S HA 0.173 4.641 4.470 -0.002 0.000 0.240 372 S C -0.163 174.440 174.600 0.005 0.000 1.007 372 S CA -0.485 57.710 58.200 -0.007 0.000 0.984 372 S CB 0.235 63.431 63.200 -0.007 0.000 0.910 372 S HN 0.199 nan 8.310 nan 0.000 0.509 373 D N -0.117 120.286 120.400 0.004 0.000 2.602 373 D HA 0.632 5.271 4.640 -0.002 0.000 0.245 373 D C 0.084 176.382 176.300 -0.004 0.000 1.325 373 D CA 0.355 54.365 54.000 0.017 0.000 0.952 373 D CB 1.066 41.890 40.800 0.040 0.000 1.317 373 D HN 0.322 nan 8.370 nan 0.000 0.577 374 G N 2.146 110.936 108.800 -0.017 0.000 2.455 374 G HA2 -0.029 3.930 3.960 -0.002 0.000 0.223 374 G HA3 -0.029 3.930 3.960 -0.002 0.000 0.223 374 G C 0.538 175.405 174.900 -0.055 0.000 1.226 374 G CA -0.306 44.754 45.100 -0.067 0.000 0.948 374 G HN 0.390 nan 8.290 nan 0.000 0.478 375 L N 1.051 122.211 121.223 -0.105 0.000 1.990 375 L HA -0.137 4.202 4.340 -0.002 0.000 0.213 375 L C 2.697 179.580 176.870 0.021 0.000 1.072 375 L CA 2.386 57.213 54.840 -0.022 0.000 0.755 375 L CB -0.625 41.413 42.059 -0.034 0.000 0.889 375 L HN 0.751 nan 8.230 nan 0.000 0.432 376 N N -0.604 118.094 118.700 -0.003 0.000 2.666 376 N HA -0.147 4.592 4.740 -0.002 0.000 0.194 376 N C 1.006 176.530 175.510 0.022 0.000 1.220 376 N CA 1.152 54.210 53.050 0.013 0.000 0.928 376 N CB -0.255 38.232 38.487 -0.001 0.000 0.997 376 N HN 0.400 nan 8.380 nan 0.000 0.447 377 S N -2.184 113.534 115.700 0.030 0.000 2.817 377 S HA 0.193 4.662 4.470 -0.002 0.000 0.262 377 S C 0.046 174.688 174.600 0.070 0.000 1.051 377 S CA -0.788 57.438 58.200 0.042 0.000 1.185 377 S CB -0.420 62.800 63.200 0.034 0.000 1.152 377 S HN 0.161 nan 8.310 nan 0.000 0.653 378 L N 4.320 125.596 121.223 0.088 0.000 2.462 378 L HA 0.573 4.912 4.340 -0.002 0.000 0.272 378 L C -0.229 176.753 176.870 0.187 0.000 1.166 378 L CA 1.253 56.181 54.840 0.146 0.000 0.880 378 L CB 0.502 42.669 42.059 0.180 0.000 1.142 378 L HN 0.463 nan 8.230 nan 0.000 0.473 379 T N 2.912 117.595 114.554 0.217 0.000 2.971 379 T HA 0.720 5.069 4.350 -0.002 0.000 0.304 379 T C -0.834 174.028 174.700 0.271 0.000 1.038 379 T CA -0.472 61.725 62.100 0.161 0.000 1.007 379 T CB 1.188 70.108 68.868 0.087 0.000 1.055 379 T HN 0.757 nan 8.240 nan 0.000 0.451 380 Y N 0.093 120.431 120.300 0.064 0.000 2.713 380 Y HA 0.775 5.324 4.550 -0.002 0.000 0.335 380 Y C -1.818 174.120 175.900 0.063 0.000 1.222 380 Y CA -1.774 56.368 58.100 0.070 0.000 1.061 380 Y CB 1.536 40.037 38.460 0.068 0.000 1.314 380 Y HN 0.687 nan 8.280 nan 0.000 0.453 381 M N 2.603 122.324 119.600 0.202 0.000 2.197 381 M HA 0.491 4.970 4.480 -0.002 0.000 0.301 381 M C -1.504 174.921 176.300 0.209 0.000 0.987 381 M CA -1.007 54.354 55.300 0.100 0.000 0.921 381 M CB 2.341 34.983 32.600 0.070 0.000 1.569 381 M HN 0.522 nan 8.290 nan 0.000 0.431 382 V N 5.035 125.060 119.914 0.185 0.000 2.470 382 V HA 0.084 4.203 4.120 -0.002 0.000 0.276 382 V C 0.991 177.158 176.094 0.122 0.000 1.040 382 V CA 0.234 62.651 62.300 0.194 0.000 1.008 382 V CB 0.610 32.540 31.823 0.179 0.000 0.990 382 V HN 0.862 nan 8.190 nan 0.000 0.477 383 L N 3.271 124.566 121.223 0.119 0.000 2.354 383 L HA 0.404 4.743 4.340 -0.002 0.000 0.212 383 L C 0.891 177.806 176.870 0.075 0.000 1.091 383 L CA 0.610 55.504 54.840 0.090 0.000 0.828 383 L CB 0.213 42.328 42.059 0.094 0.000 0.973 383 L HN 0.707 nan 8.230 nan 0.000 0.461 384 E N -0.371 119.877 120.200 0.081 0.000 2.380 384 E HA 0.389 4.738 4.350 -0.002 0.000 0.281 384 E C -1.861 174.772 176.600 0.055 0.000 0.999 384 E CA -0.405 56.029 56.400 0.057 0.000 0.800 384 E CB 2.800 32.532 29.700 0.053 0.000 1.228 384 E HN -0.259 nan 8.360 nan 0.000 0.436 385 V N 3.470 123.397 119.914 0.022 0.000 2.483 385 V HA 0.362 4.481 4.120 -0.002 0.000 0.297 385 V C -0.840 175.211 176.094 -0.073 0.000 1.027 385 V CA -0.610 61.694 62.300 0.006 0.000 0.855 385 V CB 1.659 33.496 31.823 0.024 0.000 0.995 385 V HN 0.614 nan 8.190 nan 0.000 0.424 386 Q N 4.592 124.312 119.800 -0.133 0.000 2.333 386 Q HA 0.607 4.946 4.340 -0.002 0.000 0.267 386 Q C -0.864 174.892 176.000 -0.407 0.000 1.012 386 Q CA -0.891 54.711 55.803 -0.335 0.000 0.824 386 Q CB 2.571 31.004 28.738 -0.509 0.000 1.290 386 Q HN 0.480 nan 8.270 nan 0.000 0.449 387 R N 2.713 122.958 120.500 -0.426 0.000 2.239 387 R HA 0.361 4.700 4.340 -0.002 0.000 0.332 387 R C -1.088 174.955 176.300 -0.427 0.000 0.988 387 R CA -0.277 55.620 56.100 -0.338 0.000 0.859 387 R CB 0.431 30.612 30.300 -0.197 0.000 1.148 387 R HN 0.630 nan 8.270 nan 0.000 0.482 388 Y N 2.288 122.377 120.300 -0.351 0.000 2.519 388 Y HA 0.251 4.800 4.550 -0.002 0.000 0.324 388 Y C -1.139 174.611 175.900 -0.249 0.000 1.214 388 Y CA -2.351 55.527 58.100 -0.369 0.000 1.260 388 Y CB 1.247 39.271 38.460 -0.728 0.000 1.311 388 Y HN 0.320 nan 8.280 nan 0.000 0.505 389 P HA -0.152 nan 4.420 nan 0.000 0.215 389 P C 0.872 178.187 177.300 0.025 0.000 1.153 389 P CA 1.720 64.823 63.100 0.006 0.000 0.853 389 P CB 0.263 31.971 31.700 0.013 0.000 0.788 390 L N -3.391 117.895 121.223 0.106 0.000 2.592 390 L HA 0.173 4.512 4.340 -0.002 0.000 0.227 390 L C 0.221 177.410 176.870 0.530 0.000 1.127 390 L CA -0.228 54.790 54.840 0.297 0.000 0.884 390 L CB -0.311 41.997 42.059 0.415 0.000 1.065 390 L HN 0.112 nan 8.230 nan 0.000 0.457 391 Y N -4.701 115.700 120.300 0.169 0.000 2.765 391 Y HA 0.374 4.923 4.550 -0.002 0.000 0.350 391 Y C -0.992 174.932 175.900 0.040 0.000 1.196 391 Y CA -1.361 56.797 58.100 0.096 0.000 1.119 391 Y CB 0.492 39.001 38.460 0.081 0.000 1.368 391 Y HN -0.345 nan 8.280 nan 0.000 0.463 392 T N 3.038 117.590 114.554 -0.002 0.000 2.767 392 T HA 0.378 4.727 4.350 -0.002 0.000 0.284 392 T C -1.013 173.749 174.700 0.104 0.000 0.973 392 T CA -0.768 61.267 62.100 -0.107 0.000 0.996 392 T CB 0.819 69.509 68.868 -0.297 0.000 0.927 392 T HN 0.598 nan 8.240 nan 0.000 0.456 393 K N 4.618 125.074 120.400 0.093 0.000 2.339 393 K HA 0.481 4.800 4.320 -0.002 0.000 0.264 393 K C -0.947 175.716 176.600 0.105 0.000 0.986 393 K CA -0.584 55.808 56.287 0.176 0.000 0.866 393 K CB 0.604 33.282 32.500 0.296 0.000 1.103 393 K HN 0.573 nan 8.250 nan 0.000 0.441 394 I N 4.026 124.674 120.570 0.130 0.000 2.328 394 I HA 0.134 4.303 4.170 -0.002 0.000 0.287 394 I C -0.160 176.036 176.117 0.132 0.000 1.012 394 I CA -0.622 60.754 61.300 0.126 0.000 1.195 394 I CB 1.794 39.883 38.000 0.149 0.000 1.350 394 I HN 0.488 nan 8.210 nan 0.000 0.464 395 T N 6.629 121.260 114.554 0.128 0.000 2.743 395 T HA 0.425 4.774 4.350 -0.002 0.000 0.293 395 T C 0.009 174.794 174.700 0.142 0.000 0.945 395 T CA -0.437 61.749 62.100 0.143 0.000 1.030 395 T CB 1.014 69.964 68.868 0.138 0.000 0.912 395 T HN 0.434 nan 8.240 nan 0.000 0.483 396 V N 0.660 120.660 119.914 0.144 0.000 2.914 396 V HA 0.694 4.813 4.120 -0.002 0.000 0.314 396 V C -0.738 175.452 176.094 0.160 0.000 1.084 396 V CA -1.181 61.216 62.300 0.161 0.000 0.963 396 V CB 2.304 34.210 31.823 0.137 0.000 1.025 396 V HN 0.652 nan 8.190 nan 0.000 0.432 397 D N 2.904 123.412 120.400 0.181 0.000 2.412 397 D HA 0.378 5.017 4.640 -0.002 0.000 0.224 397 D C 0.573 176.998 176.300 0.208 0.000 1.093 397 D CA -0.487 53.615 54.000 0.170 0.000 0.850 397 D CB 1.444 42.328 40.800 0.140 0.000 1.046 397 D HN 0.789 nan 8.370 nan 0.000 0.507 398 I N 1.165 121.863 120.570 0.214 0.000 3.884 398 I HA 0.474 4.643 4.170 -0.002 0.000 0.330 398 I C 0.922 177.247 176.117 0.346 0.000 1.451 398 I CA -0.427 61.022 61.300 0.247 0.000 1.165 398 I CB -0.070 38.014 38.000 0.139 0.000 1.097 398 I HN 0.431 nan 8.210 nan 0.000 0.404 399 G N 2.059 111.020 108.800 0.269 0.000 2.693 399 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.226 399 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.226 399 G C -0.158 174.830 174.900 0.148 0.000 1.354 399 G CA -0.121 45.105 45.100 0.209 0.000 0.873 399 G HN 0.758 nan 8.290 nan 0.000 0.562 400 T N -1.644 112.846 114.554 -0.106 0.000 2.916 400 T HA 0.749 5.098 4.350 -0.002 0.000 0.292 400 T C -2.961 171.192 174.700 -0.911 0.000 1.064 400 T CA -1.266 60.518 62.100 -0.527 0.000 1.011 400 T CB 2.183 70.871 68.868 -0.300 0.000 1.152 400 T HN 0.577 nan 8.240 nan 0.000 0.510 401 P HA 0.228 nan 4.420 nan 0.000 0.262 401 P C -0.396 176.604 177.300 -0.501 0.000 1.182 401 P CA 0.057 62.350 63.100 -1.344 0.000 0.761 401 P CB 0.350 31.416 31.700 -1.056 0.000 0.795 402 S N 0.000 115.553 115.700 -0.246 0.000 2.498 402 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 402 S CA 0.000 58.145 58.200 -0.092 0.000 1.107 402 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517