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 1oqm_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 0.000 176.863 176.870 -0.012 0.000 1.165 131 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 131 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 132 T N 0.552 115.100 114.554 -0.009 0.000 2.880 132 T HA 0.676 5.025 4.350 -0.001 0.000 0.279 132 T C 0.221 174.913 174.700 -0.013 0.000 0.990 132 T CA -0.221 61.873 62.100 -0.010 0.000 0.938 132 T CB 1.559 70.424 68.868 -0.005 0.000 1.206 132 T HN 0.647 nan 8.240 nan 0.000 0.573 133 A N 0.169 122.979 122.820 -0.016 0.000 2.388 133 A HA 0.443 4.763 4.320 -0.001 0.000 0.257 133 A C 0.667 178.242 177.584 -0.015 0.000 1.095 133 A CA -0.653 51.369 52.037 -0.026 0.000 0.791 133 A CB -0.436 18.544 19.000 -0.034 0.000 1.029 133 A HN 0.962 nan 8.150 nan 0.000 0.489 134 c N 3.414 122.005 118.600 -0.015 0.000 2.741 134 c HA 0.297 4.867 4.570 -0.001 0.000 0.403 134 c C -1.253 172.843 174.090 0.010 0.000 1.282 134 c CA -0.397 55.937 56.329 0.008 0.000 2.053 134 c CB -0.685 41.840 42.510 0.024 0.000 2.731 134 c HN 0.773 nan 8.230 nan 0.000 0.680 135 P HA 0.100 nan 4.420 nan 0.000 0.272 135 P C 0.351 177.677 177.300 0.043 0.000 1.230 135 P CA 0.189 63.307 63.100 0.029 0.000 0.788 135 P CB 0.603 32.323 31.700 0.032 0.000 0.949 136 E N 0.940 121.167 120.200 0.046 0.000 2.065 136 E HA -0.212 4.138 4.350 -0.001 0.000 0.201 136 E C 0.591 177.243 176.600 0.086 0.000 1.016 136 E CA 1.563 58.002 56.400 0.065 0.000 0.818 136 E CB -0.029 29.708 29.700 0.062 0.000 0.749 136 E HN 0.601 nan 8.360 nan 0.000 0.453 137 E N -0.322 119.923 120.200 0.075 0.000 2.195 137 E HA 0.269 4.618 4.350 -0.001 0.000 0.271 137 E C -1.212 175.421 176.600 0.055 0.000 0.923 137 E CA -0.497 55.950 56.400 0.078 0.000 0.790 137 E CB 1.503 31.259 29.700 0.094 0.000 1.155 137 E HN 0.089 nan 8.360 nan 0.000 0.402 138 S N 3.549 119.271 115.700 0.036 0.000 2.548 138 S HA 0.217 4.687 4.470 -0.001 0.000 0.277 138 S C -1.532 173.068 174.600 -0.000 0.000 1.315 138 S CA -1.255 56.955 58.200 0.017 0.000 1.050 138 S CB 0.949 64.150 63.200 0.002 0.000 0.918 138 S HN 0.504 nan 8.310 nan 0.000 0.497 139 P HA 0.122 nan 4.420 nan 0.000 0.249 139 P C 0.821 178.117 177.300 -0.007 0.000 1.229 139 P CA 0.326 63.431 63.100 0.009 0.000 0.788 139 P CB 0.100 31.809 31.700 0.016 0.000 1.072 140 L N -1.311 119.900 121.223 -0.021 0.000 2.529 140 L HA 0.096 4.435 4.340 -0.001 0.000 0.223 140 L C 0.725 177.556 176.870 -0.065 0.000 1.113 140 L CA -0.325 54.495 54.840 -0.033 0.000 0.861 140 L CB -0.497 41.545 42.059 -0.027 0.000 1.012 140 L HN -0.090 nan 8.230 nan 0.000 0.461 141 L N 0.867 122.025 121.223 -0.108 0.000 2.578 141 L HA -0.086 4.253 4.340 -0.001 0.000 0.279 141 L C 1.236 178.041 176.870 -0.110 0.000 1.227 141 L CA 0.724 55.448 54.840 -0.193 0.000 0.900 141 L CB 0.729 42.520 42.059 -0.446 0.000 1.144 141 L HN -0.017 nan 8.230 nan 0.000 0.496 142 V N 0.616 120.478 119.914 -0.087 0.000 3.644 142 V HA 0.647 4.766 4.120 -0.001 0.000 0.267 142 V C 1.142 177.254 176.094 0.031 0.000 1.277 142 V CA 0.600 62.887 62.300 -0.021 0.000 1.096 142 V CB -0.333 31.471 31.823 -0.030 0.000 0.828 142 V HN 1.107 nan 8.190 nan 0.000 0.446 143 G N 1.386 110.218 108.800 0.053 0.000 2.496 143 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.243 143 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.243 143 G C -2.579 172.359 174.900 0.063 0.000 1.176 143 G CA -0.167 45.037 45.100 0.174 0.000 0.940 143 G HN 0.625 nan 8.290 nan 0.000 0.573 144 P HA 0.379 nan 4.420 nan 0.000 0.268 144 P C -0.378 176.901 177.300 -0.036 0.000 1.204 144 P CA 0.650 63.737 63.100 -0.022 0.000 0.768 144 P CB 0.516 32.190 31.700 -0.042 0.000 0.842 145 M N 2.412 121.978 119.600 -0.057 0.000 2.591 145 M HA 0.355 4.834 4.480 -0.001 0.000 0.306 145 M C -0.286 175.965 176.300 -0.082 0.000 1.190 145 M CA -1.284 53.981 55.300 -0.058 0.000 0.889 145 M CB 2.108 34.672 32.600 -0.060 0.000 1.728 145 M HN 0.098 nan 8.290 nan 0.000 0.458 146 L N 3.731 124.919 121.223 -0.058 0.000 2.342 146 L HA 0.403 4.742 4.340 -0.001 0.000 0.285 146 L C -1.190 175.600 176.870 -0.133 0.000 1.095 146 L CA 0.077 54.871 54.840 -0.076 0.000 0.843 146 L CB -0.017 42.025 42.059 -0.029 0.000 1.201 146 L HN 0.425 nan 8.230 nan 0.000 0.445 147 I N 5.218 125.616 120.570 -0.287 0.000 2.321 147 I HA 0.424 4.594 4.170 -0.001 0.000 0.291 147 I C 0.085 175.812 176.117 -0.650 0.000 0.998 147 I CA -0.178 60.751 61.300 -0.619 0.000 1.227 147 I CB 0.813 38.396 38.000 -0.696 0.000 1.368 147 I HN 0.657 nan 8.210 nan 0.000 0.466 148 E N 5.331 125.172 120.200 -0.598 0.000 2.340 148 E HA 0.441 4.790 4.350 -0.001 0.000 0.273 148 E C -1.140 175.066 176.600 -0.658 0.000 0.891 148 E CA -0.465 55.591 56.400 -0.574 0.000 0.757 148 E CB 2.430 32.028 29.700 -0.170 0.000 1.231 148 E HN 0.369 nan 8.360 nan 0.000 0.439 149 F N 1.426 121.269 119.950 -0.179 0.000 2.881 149 F HA 0.300 4.826 4.527 -0.001 0.000 0.343 149 F C 0.997 176.671 175.800 -0.210 0.000 1.233 149 F CA -0.375 57.302 58.000 -0.539 0.000 1.262 149 F CB 0.341 38.945 39.000 -0.660 0.000 0.980 149 F HN 0.240 nan 8.300 nan 0.000 0.506 150 N N 1.365 120.101 118.700 0.060 0.000 2.294 150 N HA 0.176 4.916 4.740 -0.001 0.000 0.186 150 N C 0.423 176.019 175.510 0.144 0.000 1.107 150 N CA 0.387 53.497 53.050 0.100 0.000 0.884 150 N CB 1.265 39.779 38.487 0.046 0.000 1.030 150 N HN 0.396 nan 8.380 nan 0.000 0.482 151 I N -0.437 120.245 120.570 0.186 0.000 2.377 151 I HA 0.550 4.719 4.170 -0.001 0.000 0.293 151 I C -2.727 173.453 176.117 0.105 0.000 0.987 151 I CA -2.237 59.132 61.300 0.115 0.000 1.185 151 I CB 1.444 39.463 38.000 0.031 0.000 1.341 151 I HN -0.368 nan 8.210 nan 0.000 0.455 152 P HA 0.031 nan 4.420 nan 0.000 0.265 152 P C -0.477 176.688 177.300 -0.226 0.000 1.187 152 P CA -0.140 62.914 63.100 -0.076 0.000 0.766 152 P CB 0.840 32.514 31.700 -0.043 0.000 0.820 153 V N 1.167 120.861 119.914 -0.367 0.000 2.628 153 V HA 0.578 4.697 4.120 -0.001 0.000 0.306 153 V C -0.912 175.045 176.094 -0.228 0.000 1.045 153 V CA -0.629 61.424 62.300 -0.412 0.000 0.905 153 V CB 2.078 33.527 31.823 -0.623 0.000 0.997 153 V HN 0.407 nan 8.190 nan 0.000 0.436 154 D N 4.272 124.584 120.400 -0.147 0.000 2.425 154 D HA 0.350 4.990 4.640 -0.001 0.000 0.240 154 D C 0.965 177.245 176.300 -0.033 0.000 1.080 154 D CA -0.403 53.553 54.000 -0.074 0.000 0.836 154 D CB 1.989 42.759 40.800 -0.050 0.000 1.125 154 D HN 0.659 nan 8.370 nan 0.000 0.525 155 L N 2.997 124.210 121.223 -0.017 0.000 2.191 155 L HA -0.157 4.183 4.340 -0.001 0.000 0.212 155 L C 2.160 179.043 176.870 0.022 0.000 1.103 155 L CA 0.782 55.635 54.840 0.022 0.000 0.769 155 L CB -0.166 41.912 42.059 0.031 0.000 0.908 155 L HN 0.267 nan 8.230 nan 0.000 0.438 156 K N -0.151 120.254 120.400 0.009 0.000 2.148 156 K HA -0.097 4.222 4.320 -0.001 0.000 0.204 156 K C 2.002 178.606 176.600 0.007 0.000 1.050 156 K CA 0.815 57.108 56.287 0.008 0.000 0.942 156 K CB -0.360 32.142 32.500 0.005 0.000 0.724 156 K HN 0.213 nan 8.250 nan 0.000 0.446 157 L N 1.090 122.318 121.223 0.008 0.000 2.072 157 L HA -0.093 4.246 4.340 -0.001 0.000 0.205 157 L C 2.135 179.023 176.870 0.029 0.000 1.079 157 L CA 1.199 56.048 54.840 0.015 0.000 0.752 157 L CB -0.589 41.477 42.059 0.013 0.000 0.906 157 L HN -0.139 nan 8.230 nan 0.000 0.436 158 V N 0.045 119.987 119.914 0.048 0.000 2.343 158 V HA -0.286 3.833 4.120 -0.001 0.000 0.247 158 V C 2.550 178.642 176.094 -0.004 0.000 1.051 158 V CA 1.848 64.181 62.300 0.055 0.000 1.036 158 V CB -0.549 31.334 31.823 0.101 0.000 0.654 158 V HN 0.495 nan 8.190 nan 0.000 0.451 159 E N -0.515 119.682 120.200 -0.006 0.000 2.153 159 E HA -0.244 4.105 4.350 -0.001 0.000 0.194 159 E C 2.320 178.902 176.600 -0.029 0.000 0.988 159 E CA 1.053 57.435 56.400 -0.030 0.000 0.811 159 E CB 0.051 29.744 29.700 -0.011 0.000 0.746 159 E HN 0.564 nan 8.360 nan 0.000 0.466 160 Q N 0.197 119.989 119.800 -0.014 0.000 2.049 160 Q HA -0.144 4.196 4.340 -0.001 0.000 0.198 160 Q C 2.036 178.025 176.000 -0.018 0.000 0.971 160 Q CA 1.245 57.041 55.803 -0.012 0.000 0.833 160 Q CB -0.189 28.546 28.738 -0.004 0.000 0.896 160 Q HN 0.456 nan 8.270 nan 0.000 0.434 161 Q N 0.323 120.111 119.800 -0.020 0.000 2.437 161 Q HA -0.009 4.330 4.340 -0.001 0.000 0.210 161 Q C 0.168 176.139 176.000 -0.049 0.000 0.972 161 Q CA 0.452 56.236 55.803 -0.032 0.000 0.903 161 Q CB 0.249 28.965 28.738 -0.037 0.000 0.967 161 Q HN 0.253 nan 8.270 nan 0.000 0.486 162 N N 0.452 119.118 118.700 -0.057 0.000 2.679 162 N HA 0.109 4.848 4.740 -0.001 0.000 0.302 162 N C -2.187 173.291 175.510 -0.053 0.000 1.941 162 N CA -0.758 52.249 53.050 -0.071 0.000 0.875 162 N CB 1.141 39.550 38.487 -0.130 0.000 1.278 162 N HN 0.122 nan 8.380 nan 0.000 0.490 163 P HA -0.127 nan 4.420 nan 0.000 0.219 163 P C 0.822 178.127 177.300 0.008 0.000 1.146 163 P CA 1.111 64.204 63.100 -0.012 0.000 0.808 163 P CB 0.538 32.234 31.700 -0.007 0.000 0.779 164 K N -0.408 120.022 120.400 0.050 0.000 2.439 164 K HA 0.064 4.383 4.320 -0.001 0.000 0.197 164 K C 0.715 177.393 176.600 0.131 0.000 1.041 164 K CA 0.167 56.521 56.287 0.111 0.000 0.970 164 K CB -0.673 31.982 32.500 0.258 0.000 0.773 164 K HN 0.054 nan 8.250 nan 0.000 0.479 165 V N 2.471 122.433 119.914 0.081 0.000 2.555 165 V HA 0.034 4.153 4.120 -0.001 0.000 0.286 165 V C 0.423 176.505 176.094 -0.021 0.000 1.044 165 V CA -0.262 62.063 62.300 0.042 0.000 1.026 165 V CB 0.921 32.691 31.823 -0.089 0.000 0.981 165 V HN 0.177 nan 8.190 nan 0.000 0.480 166 K N 3.466 123.842 120.400 -0.041 0.000 2.132 166 K HA 0.509 4.828 4.320 -0.001 0.000 0.241 166 K C -0.141 176.427 176.600 -0.054 0.000 1.000 166 K CA -0.919 55.332 56.287 -0.060 0.000 0.911 166 K CB 1.177 33.622 32.500 -0.091 0.000 1.093 166 K HN 0.493 nan 8.250 nan 0.000 0.460 167 L N 1.567 122.756 121.223 -0.057 0.000 2.678 167 L HA -0.169 4.171 4.340 -0.001 0.000 0.285 167 L C 0.845 177.676 176.870 -0.066 0.000 1.233 167 L CA 1.605 56.409 54.840 -0.060 0.000 0.920 167 L CB -0.285 41.734 42.059 -0.066 0.000 1.176 167 L HN 1.083 nan 8.230 nan 0.000 0.495 168 G N 2.548 111.306 108.800 -0.070 0.000 2.175 168 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.244 168 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.244 168 G C 0.809 175.680 174.900 -0.047 0.000 0.982 168 G CA 0.039 45.088 45.100 -0.086 0.000 0.641 168 G HN 1.810 nan 8.290 nan 0.000 0.527 169 G N -0.935 107.884 108.800 0.031 0.000 2.248 169 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.263 169 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.263 169 G C 0.134 175.099 174.900 0.108 0.000 1.082 169 G CA 0.758 45.963 45.100 0.175 0.000 0.863 169 G HN 0.822 nan 8.290 nan 0.000 0.495 170 R N -0.853 119.634 120.500 -0.022 0.000 2.474 170 R HA 0.685 5.024 4.340 -0.001 0.000 0.295 170 R C -0.889 175.295 176.300 -0.194 0.000 0.980 170 R CA -0.785 55.233 56.100 -0.136 0.000 0.934 170 R CB 1.704 31.909 30.300 -0.158 0.000 1.101 170 R HN 0.430 nan 8.270 nan 0.000 0.469 171 Y N -0.101 119.868 120.300 -0.550 0.000 2.470 171 Y HA 0.374 4.924 4.550 -0.001 0.000 0.341 171 Y C -1.310 174.385 175.900 -0.340 0.000 1.021 171 Y CA -0.301 57.515 58.100 -0.473 0.000 1.025 171 Y CB 2.361 40.453 38.460 -0.613 0.000 1.266 171 Y HN 0.489 nan 8.280 nan 0.000 0.448 172 T N 7.677 121.573 114.554 -1.097 0.000 2.991 172 T HA 0.369 4.719 4.350 -0.001 0.000 0.303 172 T C -2.966 171.182 174.700 -0.920 0.000 1.015 172 T CA -1.387 60.283 62.100 -0.716 0.000 1.007 172 T CB 1.798 70.434 68.868 -0.387 0.000 1.034 172 T HN 0.369 nan 8.240 nan 0.000 0.446 173 P HA 0.129 nan 4.420 nan 0.000 0.264 173 P C 0.970 178.176 177.300 -0.155 0.000 1.193 173 P CA -0.157 62.837 63.100 -0.177 0.000 0.763 173 P CB 0.382 32.122 31.700 0.067 0.000 0.810 174 M N 0.454 119.992 119.600 -0.103 0.000 2.510 174 M HA 0.065 4.544 4.480 -0.001 0.000 0.256 174 M C 0.248 176.530 176.300 -0.031 0.000 1.132 174 M CA 1.275 56.530 55.300 -0.075 0.000 1.105 174 M CB -0.141 32.422 32.600 -0.062 0.000 1.375 174 M HN 0.010 nan 8.290 nan 0.000 0.477 175 D N 1.625 122.023 120.400 -0.003 0.000 2.183 175 D HA 0.062 4.701 4.640 -0.001 0.000 0.205 175 D C 0.809 177.112 176.300 0.005 0.000 0.962 175 D CA 1.023 55.028 54.000 0.009 0.000 0.849 175 D CB 0.423 41.240 40.800 0.030 0.000 0.978 175 D HN 0.645 nan 8.370 nan 0.000 0.488 176 c N -1.259 117.345 118.600 0.006 0.000 3.291 176 c HA 0.652 5.221 4.570 -0.001 0.000 0.316 176 c C -0.322 173.765 174.090 -0.006 0.000 1.391 176 c CA -1.477 54.853 56.329 0.002 0.000 1.394 176 c CB 0.712 43.229 42.510 0.012 0.000 1.744 176 c HN 0.005 nan 8.230 nan 0.000 0.461 177 I N 2.727 123.288 120.570 -0.014 0.000 2.312 177 I HA 0.324 4.493 4.170 -0.001 0.000 0.291 177 I C 0.662 176.760 176.117 -0.032 0.000 1.031 177 I CA 0.541 61.827 61.300 -0.023 0.000 1.293 177 I CB 1.252 39.235 38.000 -0.029 0.000 1.403 177 I HN 0.799 nan 8.210 nan 0.000 0.484 178 S N 8.346 124.034 115.700 -0.020 0.000 2.537 178 S HA 0.369 4.839 4.470 -0.001 0.000 0.275 178 S C -1.104 173.427 174.600 -0.116 0.000 1.272 178 S CA -1.278 56.894 58.200 -0.047 0.000 1.050 178 S CB 0.995 64.230 63.200 0.057 0.000 0.961 178 S HN 0.506 nan 8.310 nan 0.000 0.496 179 P HA 0.092 nan 4.420 nan 0.000 0.245 179 P C -0.580 176.564 177.300 -0.261 0.000 1.206 179 P CA 0.303 63.221 63.100 -0.303 0.000 0.781 179 P CB -0.005 31.462 31.700 -0.389 0.000 0.994 180 H N 1.255 120.345 119.070 0.033 0.000 2.685 180 H HA 0.328 4.884 4.556 -0.001 0.000 0.286 180 H C 0.113 175.504 175.328 0.105 0.000 1.102 180 H CA -0.419 55.657 56.048 0.046 0.000 1.254 180 H CB 0.605 30.393 29.762 0.043 0.000 1.397 180 H HN 0.064 nan 8.280 nan 0.000 0.473 181 K N 3.277 123.789 120.400 0.186 0.000 2.257 181 K HA 0.319 4.639 4.320 -0.001 0.000 0.270 181 K C -0.458 176.320 176.600 0.296 0.000 1.098 181 K CA -0.435 55.993 56.287 0.235 0.000 0.943 181 K CB 1.107 33.634 32.500 0.045 0.000 1.316 181 K HN 0.207 nan 8.250 nan 0.000 0.447 182 V N 2.084 122.217 119.914 0.364 0.000 2.398 182 V HA 0.434 4.554 4.120 -0.001 0.000 0.286 182 V C 0.044 176.150 176.094 0.020 0.000 1.026 182 V CA -1.049 61.343 62.300 0.154 0.000 0.868 182 V CB 1.416 33.331 31.823 0.154 0.000 0.982 182 V HN 0.719 nan 8.190 nan 0.000 0.443 183 A N 6.251 128.734 122.820 -0.561 0.000 2.249 183 A HA 0.780 5.100 4.320 -0.001 0.000 0.314 183 A C -0.419 177.020 177.584 -0.241 0.000 1.290 183 A CA -0.433 51.175 52.037 -0.716 0.000 0.893 183 A CB 0.168 18.424 19.000 -1.239 0.000 1.165 183 A HN 0.816 nan 8.150 nan 0.000 0.530 184 I N 4.484 125.072 120.570 0.029 0.000 2.291 184 I HA 0.188 4.358 4.170 -0.001 0.000 0.290 184 I C -0.646 175.504 176.117 0.054 0.000 1.050 184 I CA -0.465 60.870 61.300 0.058 0.000 1.245 184 I CB 0.800 38.927 38.000 0.211 0.000 1.405 184 I HN 0.403 nan 8.210 nan 0.000 0.478 185 I N 7.931 128.481 120.570 -0.033 0.000 2.315 185 I HA 0.355 4.524 4.170 -0.001 0.000 0.291 185 I C 0.145 176.308 176.117 0.077 0.000 1.006 185 I CA -0.631 60.703 61.300 0.058 0.000 1.265 185 I CB 0.796 38.860 38.000 0.106 0.000 1.387 185 I HN 0.396 nan 8.210 nan 0.000 0.475 186 I N 8.545 129.128 120.570 0.021 0.000 2.382 186 I HA 0.284 4.453 4.170 -0.001 0.000 0.285 186 I C -2.227 173.958 176.117 0.113 0.000 1.007 186 I CA -1.860 59.425 61.300 -0.024 0.000 1.142 186 I CB 2.119 39.954 38.000 -0.276 0.000 1.289 186 I HN 0.294 nan 8.210 nan 0.000 0.453 187 P HA 0.180 nan 4.420 nan 0.000 0.271 187 P C -1.113 176.459 177.300 0.454 0.000 1.216 187 P CA 0.169 63.442 63.100 0.288 0.000 0.771 187 P CB 1.016 32.888 31.700 0.286 0.000 0.864 188 F N 2.922 123.060 119.950 0.313 0.000 2.654 188 F HA 0.644 5.171 4.527 -0.001 0.000 0.308 188 F C -1.086 174.922 175.800 0.345 0.000 1.108 188 F CA -0.856 57.298 58.000 0.255 0.000 0.957 188 F CB 2.259 41.314 39.000 0.091 0.000 1.309 188 F HN 0.352 nan 8.300 nan 0.000 0.446 189 R N 4.257 124.454 120.500 -0.505 0.000 3.170 189 R HA 0.223 4.562 4.340 -0.001 0.000 0.257 189 R C -1.164 174.707 176.300 -0.716 0.000 1.139 189 R CA -0.366 55.514 56.100 -0.366 0.000 1.158 189 R CB 0.653 31.047 30.300 0.157 0.000 1.269 189 R HN 0.907 nan 8.270 nan 0.000 0.459 190 N N 1.944 120.261 118.700 -0.638 0.000 2.727 190 N HA -0.178 4.561 4.740 -0.001 0.000 0.249 190 N C -0.690 174.479 175.510 -0.567 0.000 1.048 190 N CA 0.872 53.658 53.050 -0.440 0.000 0.714 190 N CB -0.173 38.160 38.487 -0.257 0.000 0.959 190 N HN 0.521 nan 8.380 nan 0.000 0.544 191 R N 0.127 120.101 120.500 -0.878 0.000 2.776 191 R HA 0.146 4.485 4.340 -0.001 0.000 0.391 191 R C 0.994 177.292 176.300 -0.003 0.000 1.116 191 R CA -0.252 55.546 56.100 -0.503 0.000 1.056 191 R CB 0.688 30.706 30.300 -0.470 0.000 1.369 191 R HN 0.322 nan 8.270 nan 0.000 0.590 192 Q N 1.112 120.967 119.800 0.092 0.000 2.050 192 Q HA -0.133 4.206 4.340 -0.001 0.000 0.202 192 Q C 1.297 177.359 176.000 0.104 0.000 0.980 192 Q CA 1.816 57.739 55.803 0.200 0.000 0.840 192 Q CB 0.317 29.143 28.738 0.146 0.000 0.898 192 Q HN 0.103 nan 8.270 nan 0.000 0.424 193 E N -0.525 119.695 120.200 0.033 0.000 2.085 193 E HA -0.188 4.161 4.350 -0.001 0.000 0.194 193 E C 1.997 178.766 176.600 0.282 0.000 0.994 193 E CA 1.272 57.727 56.400 0.092 0.000 0.801 193 E CB -0.392 29.356 29.700 0.080 0.000 0.743 193 E HN 0.524 nan 8.360 nan 0.000 0.453 194 H N 0.432 119.589 119.070 0.145 0.000 2.321 194 H HA -0.018 4.537 4.556 -0.001 0.000 0.300 194 H C 2.192 177.673 175.328 0.256 0.000 1.087 194 H CA 0.657 56.813 56.048 0.180 0.000 1.319 194 H CB -0.655 29.133 29.762 0.043 0.000 1.379 194 H HN 0.080 nan 8.280 nan 0.000 0.501 195 L N 0.810 122.231 121.223 0.330 0.000 2.079 195 L HA -0.230 4.110 4.340 -0.001 0.000 0.210 195 L C 1.979 178.982 176.870 0.222 0.000 1.081 195 L CA 1.618 56.593 54.840 0.224 0.000 0.752 195 L CB -0.247 41.842 42.059 0.050 0.000 0.896 195 L HN 0.260 nan 8.230 nan 0.000 0.433 196 K N -0.992 119.493 120.400 0.141 0.000 2.063 196 K HA -0.225 4.095 4.320 -0.001 0.000 0.208 196 K C 1.948 178.606 176.600 0.096 0.000 1.048 196 K CA 1.820 58.131 56.287 0.040 0.000 0.928 196 K CB -0.292 32.136 32.500 -0.122 0.000 0.713 196 K HN 0.340 nan 8.250 nan 0.000 0.442 197 Y N -1.212 119.251 120.300 0.272 0.000 2.263 197 Y HA -0.222 4.328 4.550 -0.001 0.000 0.292 197 Y C 2.257 178.436 175.900 0.465 0.000 1.130 197 Y CA 0.767 59.099 58.100 0.386 0.000 1.179 197 Y CB -0.152 38.592 38.460 0.474 0.000 0.998 197 Y HN 0.238 nan 8.280 nan 0.000 0.532 198 W N 0.639 122.161 121.300 0.370 0.000 2.358 198 W HA -0.207 4.453 4.660 -0.001 0.000 0.303 198 W C 1.669 178.289 176.519 0.167 0.000 1.208 198 W CA 1.773 59.267 57.345 0.250 0.000 1.274 198 W CB -0.332 29.208 29.460 0.133 0.000 1.138 198 W HN -0.039 nan 8.180 nan 0.000 0.515 199 L N -0.868 120.627 121.223 0.453 0.000 2.093 199 L HA -0.229 4.111 4.340 -0.001 0.000 0.208 199 L C 2.387 179.372 176.870 0.191 0.000 1.085 199 L CA 1.453 56.498 54.840 0.343 0.000 0.755 199 L CB -1.364 40.932 42.059 0.395 0.000 0.904 199 L HN 0.056 nan 8.230 nan 0.000 0.435 200 Y N -0.097 120.223 120.300 0.032 0.000 2.128 200 Y HA -0.331 4.219 4.550 -0.001 0.000 0.284 200 Y C 2.270 178.018 175.900 -0.253 0.000 1.154 200 Y CA 1.703 59.720 58.100 -0.138 0.000 1.149 200 Y CB -0.401 37.909 38.460 -0.250 0.000 0.976 200 Y HN 0.060 nan 8.280 nan 0.000 0.505 201 Y N -1.718 118.513 120.300 -0.115 0.000 2.301 201 Y HA -0.103 4.446 4.550 -0.001 0.000 0.295 201 Y C 2.280 177.917 175.900 -0.439 0.000 1.119 201 Y CA 0.345 58.264 58.100 -0.302 0.000 1.162 201 Y CB -0.137 38.239 38.460 -0.139 0.000 1.046 201 Y HN 0.061 nan 8.280 nan 0.000 0.538 202 L N -0.551 120.371 121.223 -0.502 0.000 2.109 202 L HA -0.202 4.137 4.340 -0.001 0.000 0.207 202 L C 2.264 178.786 176.870 -0.579 0.000 1.086 202 L CA 1.756 56.122 54.840 -0.789 0.000 0.760 202 L CB -1.359 39.742 42.059 -1.596 0.000 0.910 202 L HN 0.386 nan 8.230 nan 0.000 0.437 203 H N 0.076 118.937 119.070 -0.349 0.000 2.289 203 H HA -0.122 4.433 4.556 -0.001 0.000 0.296 203 H C -0.277 174.916 175.328 -0.226 0.000 1.091 203 H CA 1.931 57.870 56.048 -0.183 0.000 1.274 203 H CB -1.410 28.322 29.762 -0.050 0.000 1.364 203 H HN 0.245 nan 8.280 nan 0.000 0.490 204 P HA -0.110 nan 4.420 nan 0.000 0.215 204 P C 1.855 179.031 177.300 -0.206 0.000 1.153 204 P CA 1.128 64.127 63.100 -0.169 0.000 0.853 204 P CB -0.108 31.469 31.700 -0.204 0.000 0.788 205 I N -1.295 119.119 120.570 -0.260 0.000 2.142 205 I HA -0.245 3.924 4.170 -0.001 0.000 0.240 205 I C 2.232 178.165 176.117 -0.308 0.000 1.078 205 I CA 1.464 62.593 61.300 -0.286 0.000 1.343 205 I CB -0.748 37.036 38.000 -0.360 0.000 1.046 205 I HN -0.131 nan 8.210 nan 0.000 0.405 206 L N -0.141 120.832 121.223 -0.416 0.000 2.131 206 L HA -0.251 4.088 4.340 -0.001 0.000 0.210 206 L C 2.566 179.308 176.870 -0.213 0.000 1.092 206 L CA 1.369 55.938 54.840 -0.451 0.000 0.759 206 L CB -0.624 40.856 42.059 -0.965 0.000 0.903 206 L HN 0.336 nan 8.230 nan 0.000 0.435 207 Q N -0.427 119.237 119.800 -0.228 0.000 2.083 207 Q HA -0.136 4.203 4.340 -0.001 0.000 0.198 207 Q C 2.372 178.279 176.000 -0.155 0.000 0.969 207 Q CA 1.070 56.661 55.803 -0.355 0.000 0.838 207 Q CB -0.036 28.369 28.738 -0.554 0.000 0.900 207 Q HN 0.391 nan 8.270 nan 0.000 0.436 208 R N 0.553 120.968 120.500 -0.141 0.000 2.152 208 R HA -0.136 4.204 4.340 -0.001 0.000 0.232 208 R C 1.833 178.099 176.300 -0.056 0.000 1.117 208 R CA 1.070 57.116 56.100 -0.091 0.000 0.981 208 R CB -0.003 30.228 30.300 -0.115 0.000 0.870 208 R HN 0.346 nan 8.270 nan 0.000 0.451 209 Q N 0.386 120.148 119.800 -0.062 0.000 2.482 209 Q HA -0.055 4.284 4.340 -0.001 0.000 0.209 209 Q C -0.285 175.762 176.000 0.079 0.000 0.961 209 Q CA 0.177 55.971 55.803 -0.014 0.000 0.945 209 Q CB 0.331 29.043 28.738 -0.044 0.000 1.012 209 Q HN 0.259 nan 8.270 nan 0.000 0.515 210 Q N 0.138 120.009 119.800 0.118 0.000 2.451 210 Q HA -0.205 4.134 4.340 -0.001 0.000 0.305 210 Q C -0.967 175.198 176.000 0.273 0.000 1.345 210 Q CA 0.317 56.244 55.803 0.206 0.000 0.854 210 Q CB -1.851 26.973 28.738 0.142 0.000 1.162 210 Q HN 0.404 nan 8.270 nan 0.000 0.440 211 L N -0.314 121.119 121.223 0.349 0.000 2.352 211 L HA 0.472 4.811 4.340 -0.001 0.000 0.269 211 L C 0.478 177.652 176.870 0.507 0.000 1.034 211 L CA -0.877 54.208 54.840 0.408 0.000 0.806 211 L CB 0.839 43.117 42.059 0.364 0.000 1.244 211 L HN -0.049 nan 8.230 nan 0.000 0.447 212 D N 1.415 122.045 120.400 0.383 0.000 2.485 212 D HA 0.259 4.899 4.640 -0.001 0.000 0.221 212 D C -1.121 175.405 176.300 0.377 0.000 1.112 212 D CA -0.133 54.026 54.000 0.265 0.000 0.911 212 D CB 0.115 41.035 40.800 0.200 0.000 1.019 212 D HN 0.324 nan 8.370 nan 0.000 0.516 213 Y N 0.459 120.936 120.300 0.295 0.000 2.633 213 Y HA 0.863 5.412 4.550 -0.001 0.000 0.339 213 Y C -0.264 175.829 175.900 0.322 0.000 1.045 213 Y CA -1.441 56.854 58.100 0.325 0.000 1.098 213 Y CB 1.367 39.978 38.460 0.252 0.000 1.296 213 Y HN 0.162 nan 8.280 nan 0.000 0.494 214 G N 1.964 111.089 108.800 0.542 0.000 2.638 214 G HA2 0.602 4.562 3.960 -0.001 0.000 0.302 214 G HA3 0.602 4.562 3.960 -0.001 0.000 0.302 214 G C -1.896 173.173 174.900 0.282 0.000 1.365 214 G CA -0.950 44.359 45.100 0.349 0.000 0.987 214 G HN 0.548 nan 8.290 nan 0.000 0.495 215 I N 1.612 122.241 120.570 0.097 0.000 2.321 215 I HA 0.333 4.503 4.170 -0.001 0.000 0.291 215 I C -1.051 174.921 176.117 -0.241 0.000 0.998 215 I CA -1.245 60.102 61.300 0.078 0.000 1.227 215 I CB 0.746 38.887 38.000 0.235 0.000 1.368 215 I HN 0.353 nan 8.210 nan 0.000 0.466 216 Y N 4.990 125.320 120.300 0.050 0.000 2.328 216 Y HA 0.422 4.971 4.550 -0.001 0.000 0.333 216 Y C 0.158 176.047 175.900 -0.018 0.000 0.958 216 Y CA -0.892 57.234 58.100 0.043 0.000 1.167 216 Y CB 1.896 40.368 38.460 0.019 0.000 1.151 216 Y HN 0.200 nan 8.280 nan 0.000 0.470 217 V N 5.851 125.819 119.914 0.090 0.000 2.318 217 V HA 0.251 4.371 4.120 -0.001 0.000 0.271 217 V C -0.200 175.921 176.094 0.046 0.000 1.030 217 V CA -0.628 61.641 62.300 -0.052 0.000 0.844 217 V CB 0.448 32.105 31.823 -0.277 0.000 1.015 217 V HN 0.506 nan 8.190 nan 0.000 0.460 218 I N 4.326 124.960 120.570 0.105 0.000 2.269 218 I HA 0.249 4.418 4.170 -0.001 0.000 0.293 218 I C 0.389 176.631 176.117 0.208 0.000 1.106 218 I CA -0.211 61.167 61.300 0.129 0.000 1.248 218 I CB 0.151 38.206 38.000 0.091 0.000 1.444 218 I HN 0.532 nan 8.210 nan 0.000 0.497 219 N N 5.560 124.395 118.700 0.225 0.000 2.408 219 N HA 0.061 4.800 4.740 -0.001 0.000 0.257 219 N C -0.143 175.516 175.510 0.247 0.000 1.064 219 N CA -0.145 53.124 53.050 0.366 0.000 0.952 219 N CB 0.812 39.502 38.487 0.339 0.000 1.093 219 N HN 0.521 nan 8.380 nan 0.000 0.490 220 Q N 2.881 122.827 119.800 0.242 0.000 2.293 220 Q HA 0.421 4.760 4.340 -0.001 0.000 0.263 220 Q C -0.607 175.497 176.000 0.172 0.000 1.002 220 Q CA -0.741 55.148 55.803 0.144 0.000 0.910 220 Q CB 0.612 29.385 28.738 0.059 0.000 1.185 220 Q HN 0.725 nan 8.270 nan 0.000 0.401 221 A N 3.421 126.329 122.820 0.146 0.000 2.351 221 A HA 0.712 5.031 4.320 -0.001 0.000 0.257 221 A C 0.554 178.214 177.584 0.127 0.000 1.087 221 A CA 0.545 52.664 52.037 0.137 0.000 0.798 221 A CB 0.142 19.217 19.000 0.124 0.000 1.033 221 A HN 1.182 nan 8.150 nan 0.000 0.488 222 G N 0.271 109.138 108.800 0.111 0.000 2.698 222 G HA2 -0.062 3.898 3.960 -0.001 0.000 0.225 222 G HA3 -0.062 3.898 3.960 -0.001 0.000 0.225 222 G C -0.250 174.711 174.900 0.102 0.000 1.345 222 G CA 0.106 45.265 45.100 0.097 0.000 0.871 222 G HN 0.893 nan 8.290 nan 0.000 0.540 223 E N -0.132 120.121 120.200 0.088 0.000 2.968 223 E HA 0.294 4.644 4.350 -0.001 0.000 0.202 223 E C 0.421 177.074 176.600 0.089 0.000 0.979 223 E CA 0.236 56.687 56.400 0.086 0.000 1.192 223 E CB 0.800 30.535 29.700 0.059 0.000 1.059 223 E HN 0.456 nan 8.360 nan 0.000 0.470 224 S N 0.873 116.635 115.700 0.102 0.000 2.694 224 S HA 0.359 4.829 4.470 -0.001 0.000 0.278 224 S C 0.693 175.394 174.600 0.168 0.000 1.152 224 S CA -0.732 57.522 58.200 0.090 0.000 1.010 224 S CB 0.694 63.919 63.200 0.042 0.000 1.104 224 S HN 0.152 nan 8.310 nan 0.000 0.547 225 M N 1.862 121.565 119.600 0.172 0.000 2.255 225 M HA 0.067 4.546 4.480 -0.001 0.000 0.356 225 M C -0.253 176.315 176.300 0.447 0.000 1.338 225 M CA 0.255 55.735 55.300 0.300 0.000 0.962 225 M CB -0.961 31.825 32.600 0.309 0.000 1.877 225 M HN 0.597 nan 8.290 nan 0.000 0.463 226 F N 4.259 124.352 119.950 0.239 0.000 2.496 226 F HA 0.095 4.621 4.527 -0.001 0.000 0.344 226 F C 0.804 176.705 175.800 0.167 0.000 1.155 226 F CA 0.409 58.519 58.000 0.183 0.000 1.302 226 F CB 0.403 39.474 39.000 0.118 0.000 1.159 226 F HN 0.553 nan 8.300 nan 0.000 0.595 227 N N 4.872 123.240 118.700 -0.554 0.000 2.727 227 N HA 0.129 4.868 4.740 -0.001 0.000 0.252 227 N C 0.770 175.938 175.510 -0.570 0.000 1.283 227 N CA -0.331 52.415 53.050 -0.506 0.000 0.782 227 N CB 0.425 38.411 38.487 -0.836 0.000 1.199 227 N HN 0.873 nan 8.380 nan 0.000 0.520 228 R N 2.113 122.462 120.500 -0.252 0.000 2.115 228 R HA -0.171 4.168 4.340 -0.001 0.000 0.239 228 R C 1.522 177.750 176.300 -0.120 0.000 1.133 228 R CA 2.379 58.445 56.100 -0.057 0.000 0.935 228 R CB -0.153 30.235 30.300 0.148 0.000 0.853 228 R HN 0.430 nan 8.270 nan 0.000 0.433 229 A N 0.805 123.528 122.820 -0.161 0.000 1.972 229 A HA -0.191 4.128 4.320 -0.001 0.000 0.219 229 A C 2.107 179.651 177.584 -0.067 0.000 1.169 229 A CA 1.698 53.665 52.037 -0.116 0.000 0.635 229 A CB -0.469 18.413 19.000 -0.197 0.000 0.810 229 A HN 0.484 nan 8.150 nan 0.000 0.446 230 K N -0.202 120.078 120.400 -0.199 0.000 2.057 230 K HA -0.023 4.296 4.320 -0.001 0.000 0.206 230 K C 1.745 178.251 176.600 -0.157 0.000 1.050 230 K CA 1.259 57.427 56.287 -0.199 0.000 0.935 230 K CB -0.310 31.981 32.500 -0.349 0.000 0.715 230 K HN 0.465 nan 8.250 nan 0.000 0.439 231 L N 0.884 121.997 121.223 -0.183 0.000 2.141 231 L HA -0.147 4.193 4.340 -0.001 0.000 0.209 231 L C 2.245 179.108 176.870 -0.011 0.000 1.094 231 L CA 0.759 55.522 54.840 -0.129 0.000 0.763 231 L CB -0.339 41.633 42.059 -0.145 0.000 0.908 231 L HN 0.213 nan 8.230 nan 0.000 0.437 232 L N -0.437 120.827 121.223 0.068 0.000 2.093 232 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 232 L C 2.303 179.271 176.870 0.163 0.000 1.085 232 L CA 0.892 55.864 54.840 0.220 0.000 0.755 232 L CB -0.599 41.638 42.059 0.298 0.000 0.904 232 L HN 0.341 nan 8.230 nan 0.000 0.435 233 N N -0.137 118.605 118.700 0.071 0.000 2.142 233 N HA -0.135 4.604 4.740 -0.001 0.000 0.186 233 N C 1.893 177.424 175.510 0.035 0.000 1.023 233 N CA 1.043 54.132 53.050 0.065 0.000 0.852 233 N CB -0.413 38.085 38.487 0.018 0.000 0.998 233 N HN 0.050 nan 8.380 nan 0.000 0.424 234 V N 0.647 120.487 119.914 -0.123 0.000 2.392 234 V HA -0.172 3.947 4.120 -0.001 0.000 0.249 234 V C 2.320 178.320 176.094 -0.157 0.000 1.059 234 V CA 2.030 64.123 62.300 -0.346 0.000 1.051 234 V CB -1.158 30.315 31.823 -0.583 0.000 0.658 234 V HN 0.369 nan 8.190 nan 0.000 0.455 235 G N -1.005 107.770 108.800 -0.041 0.000 2.418 235 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.217 235 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.217 235 G C 1.514 176.358 174.900 -0.093 0.000 1.158 235 G CA 0.936 46.021 45.100 -0.025 0.000 0.771 235 G HN 0.489 nan 8.290 nan 0.000 0.545 236 F N 1.608 121.424 119.950 -0.223 0.000 2.046 236 F HA -0.035 4.491 4.527 -0.001 0.000 0.297 236 F C 2.685 178.322 175.800 -0.272 0.000 1.123 236 F CA 2.092 59.807 58.000 -0.474 0.000 1.199 236 F CB -0.236 38.332 39.000 -0.720 0.000 0.972 236 F HN 0.016 nan 8.300 nan 0.000 0.474 237 K N -0.147 120.175 120.400 -0.131 0.000 2.032 237 K HA -0.183 4.136 4.320 -0.001 0.000 0.209 237 K C 2.004 178.541 176.600 -0.105 0.000 1.048 237 K CA 1.703 57.918 56.287 -0.120 0.000 0.927 237 K CB -0.287 32.295 32.500 0.136 0.000 0.712 237 K HN 0.305 nan 8.250 nan 0.000 0.441 238 E N 0.305 120.467 120.200 -0.063 0.000 2.106 238 E HA -0.125 4.224 4.350 -0.001 0.000 0.192 238 E C 1.949 178.477 176.600 -0.120 0.000 0.984 238 E CA 0.966 57.352 56.400 -0.023 0.000 0.806 238 E CB -0.131 29.588 29.700 0.031 0.000 0.750 238 E HN 0.297 nan 8.360 nan 0.000 0.458 239 A N 0.996 123.601 122.820 -0.359 0.000 2.015 239 A HA -0.114 4.205 4.320 -0.001 0.000 0.219 239 A C 2.106 179.691 177.584 0.002 0.000 1.163 239 A CA 0.702 52.396 52.037 -0.572 0.000 0.646 239 A CB -0.338 18.026 19.000 -1.060 0.000 0.806 239 A HN 0.138 nan 8.150 nan 0.000 0.448 240 L N -0.098 121.085 121.223 -0.066 0.000 2.265 240 L HA -0.089 4.250 4.340 -0.001 0.000 0.215 240 L C 2.021 178.909 176.870 0.031 0.000 1.117 240 L CA 1.697 56.532 54.840 -0.009 0.000 0.782 240 L CB -0.595 41.328 42.059 -0.226 0.000 0.914 240 L HN 0.383 nan 8.230 nan 0.000 0.441 241 K N -1.073 119.350 120.400 0.038 0.000 2.366 241 K HA -0.066 4.254 4.320 -0.001 0.000 0.198 241 K C 1.148 177.810 176.600 0.103 0.000 1.044 241 K CA 0.762 57.085 56.287 0.061 0.000 0.973 241 K CB 0.120 32.658 32.500 0.065 0.000 0.767 241 K HN 0.233 nan 8.250 nan 0.000 0.475 242 D N -1.068 119.438 120.400 0.176 0.000 2.277 242 D HA 0.025 4.664 4.640 -0.001 0.000 0.209 242 D C -0.374 176.046 176.300 0.200 0.000 0.970 242 D CA 0.848 54.980 54.000 0.220 0.000 0.874 242 D CB 0.359 41.397 40.800 0.395 0.000 0.982 242 D HN -0.004 nan 8.370 nan 0.000 0.504 243 Y N 0.154 120.396 120.300 -0.097 0.000 2.702 243 Y HA 0.130 4.680 4.550 -0.001 0.000 0.336 243 Y C -1.514 174.180 175.900 -0.343 0.000 1.203 243 Y CA -1.560 56.345 58.100 -0.325 0.000 1.072 243 Y CB 1.062 39.135 38.460 -0.644 0.000 1.327 243 Y HN -0.204 nan 8.280 nan 0.000 0.456 244 D N 2.232 122.177 120.400 -0.757 0.000 2.741 244 D HA 0.097 4.736 4.640 -0.001 0.000 0.233 244 D C -0.731 175.284 176.300 -0.474 0.000 1.160 244 D CA -0.011 53.701 54.000 -0.479 0.000 1.003 244 D CB -1.033 39.549 40.800 -0.365 0.000 1.064 244 D HN 0.353 nan 8.370 nan 0.000 0.503 245 Y N 1.442 121.602 120.300 -0.235 0.000 2.597 245 Y HA -0.014 4.536 4.550 -0.001 0.000 0.336 245 Y C 1.788 177.549 175.900 -0.231 0.000 1.216 245 Y CA -0.064 57.879 58.100 -0.262 0.000 1.463 245 Y CB 0.542 38.736 38.460 -0.444 0.000 1.303 245 Y HN 0.291 nan 8.280 nan 0.000 0.576 246 N N 0.197 118.871 118.700 -0.045 0.000 2.170 246 N HA 0.129 4.868 4.740 -0.001 0.000 0.222 246 N C -1.045 174.481 175.510 0.027 0.000 1.218 246 N CA -0.209 52.864 53.050 0.039 0.000 0.889 246 N CB 0.447 38.958 38.487 0.040 0.000 1.083 246 N HN 0.400 nan 8.380 nan 0.000 0.520 247 c N 0.406 118.868 118.600 -0.229 0.000 2.782 247 c HA 0.736 5.305 4.570 -0.001 0.000 0.328 247 c C -2.030 171.690 174.090 -0.616 0.000 1.145 247 c CA -0.984 55.238 56.329 -0.178 0.000 1.358 247 c CB -0.323 42.172 42.510 -0.025 0.000 1.841 247 c HN 0.232 nan 8.230 nan 0.000 0.477 248 F N 4.691 124.585 119.950 -0.094 0.000 2.493 248 F HA 0.617 5.143 4.527 -0.001 0.000 0.329 248 F C 0.113 175.611 175.800 -0.504 0.000 1.126 248 F CA -0.741 57.017 58.000 -0.403 0.000 0.937 248 F CB 1.948 40.569 39.000 -0.632 0.000 1.146 248 F HN 0.330 nan 8.300 nan 0.000 0.442 249 V N 4.297 123.996 119.914 -0.358 0.000 2.398 249 V HA 0.388 4.507 4.120 -0.001 0.000 0.286 249 V C -0.708 175.185 176.094 -0.334 0.000 1.026 249 V CA -0.817 61.346 62.300 -0.228 0.000 0.868 249 V CB 1.291 33.070 31.823 -0.072 0.000 0.982 249 V HN 0.479 nan 8.190 nan 0.000 0.443 250 F N 3.324 123.347 119.950 0.123 0.000 2.388 250 F HA 0.623 5.149 4.527 -0.001 0.000 0.358 250 F C 0.480 176.320 175.800 0.066 0.000 1.122 250 F CA -0.190 57.889 58.000 0.130 0.000 1.056 250 F CB 1.886 41.025 39.000 0.232 0.000 1.155 250 F HN 0.422 nan 8.300 nan 0.000 0.461 251 S N 2.472 118.292 115.700 0.200 0.000 2.538 251 S HA 0.399 4.868 4.470 -0.001 0.000 0.288 251 S C -0.960 173.703 174.600 0.104 0.000 1.108 251 S CA -0.978 57.321 58.200 0.165 0.000 0.971 251 S CB 0.833 64.202 63.200 0.281 0.000 1.041 251 S HN 0.487 nan 8.310 nan 0.000 0.483 252 D N 2.465 122.939 120.400 0.124 0.000 2.419 252 D HA 0.005 4.645 4.640 -0.001 0.000 0.236 252 D C 1.293 177.624 176.300 0.052 0.000 1.165 252 D CA 0.005 54.063 54.000 0.097 0.000 0.882 252 D CB 1.170 42.039 40.800 0.115 0.000 1.201 252 D HN 0.317 nan 8.370 nan 0.000 0.443 253 V N 1.354 121.275 119.914 0.012 0.000 3.141 253 V HA -0.162 3.957 4.120 -0.001 0.000 0.265 253 V C 0.726 176.909 176.094 0.149 0.000 1.126 253 V CA 1.564 63.843 62.300 -0.034 0.000 1.141 253 V CB -0.314 31.562 31.823 0.089 0.000 0.743 253 V HN 0.520 nan 8.190 nan 0.000 0.492 254 D N -1.109 119.351 120.400 0.101 0.000 2.462 254 D HA 0.154 4.794 4.640 -0.001 0.000 0.221 254 D C 0.149 176.461 176.300 0.020 0.000 1.173 254 D CA -0.116 53.858 54.000 -0.043 0.000 0.831 254 D CB -0.275 40.347 40.800 -0.296 0.000 1.001 254 D HN 0.408 nan 8.370 nan 0.000 0.499 255 L N 1.064 122.415 121.223 0.213 0.000 2.296 255 L HA 0.441 4.781 4.340 -0.001 0.000 0.286 255 L C -0.638 176.387 176.870 0.259 0.000 1.023 255 L CA -0.858 54.104 54.840 0.203 0.000 0.812 255 L CB 1.759 43.942 42.059 0.205 0.000 1.223 255 L HN -0.066 nan 8.230 nan 0.000 0.421 256 I N 5.091 125.757 120.570 0.160 0.000 2.436 256 I HA 0.387 4.556 4.170 -0.001 0.000 0.289 256 I C -2.246 173.879 176.117 0.014 0.000 1.010 256 I CA -2.438 58.888 61.300 0.043 0.000 1.098 256 I CB 1.793 39.794 38.000 0.002 0.000 1.266 256 I HN 0.289 nan 8.210 nan 0.000 0.434 257 P HA 0.288 nan 4.420 nan 0.000 0.275 257 P C 0.068 177.331 177.300 -0.061 0.000 1.227 257 P CA -0.354 62.756 63.100 0.016 0.000 0.781 257 P CB 1.259 32.986 31.700 0.045 0.000 0.906 258 M N 0.828 120.412 119.600 -0.027 0.000 2.428 258 M HA 0.112 4.591 4.480 -0.001 0.000 0.239 258 M C 0.672 176.939 176.300 -0.054 0.000 1.121 258 M CA 0.496 55.757 55.300 -0.065 0.000 1.019 258 M CB 0.038 32.610 32.600 -0.046 0.000 1.485 258 M HN 0.327 nan 8.290 nan 0.000 0.484 259 N N 0.792 119.480 118.700 -0.021 0.000 2.500 259 N HA 0.045 4.784 4.740 -0.001 0.000 0.291 259 N C -0.821 174.699 175.510 0.017 0.000 1.092 259 N CA -0.054 53.004 53.050 0.013 0.000 0.890 259 N CB 1.342 39.855 38.487 0.043 0.000 1.466 259 N HN 0.071 nan 8.380 nan 0.000 0.507 260 D N 1.734 122.116 120.400 -0.030 0.000 2.392 260 D HA -0.108 4.531 4.640 -0.001 0.000 0.228 260 D C 0.693 176.929 176.300 -0.107 0.000 1.003 260 D CA 0.944 54.886 54.000 -0.097 0.000 0.917 260 D CB -0.188 40.521 40.800 -0.152 0.000 0.890 260 D HN 0.577 nan 8.370 nan 0.000 0.532 261 H N -0.568 118.503 119.070 0.003 0.000 2.535 261 H HA 0.104 4.659 4.556 -0.001 0.000 0.273 261 H C 0.408 175.773 175.328 0.063 0.000 0.983 261 H CA 0.422 56.488 56.048 0.030 0.000 1.238 261 H CB -0.029 29.746 29.762 0.021 0.000 1.412 261 H HN -0.013 nan 8.280 nan 0.000 0.562 262 N N 1.695 120.489 118.700 0.157 0.000 2.671 262 N HA -0.042 4.698 4.740 -0.001 0.000 0.274 262 N C -0.859 174.794 175.510 0.237 0.000 1.188 262 N CA 0.042 53.190 53.050 0.163 0.000 1.065 262 N CB -0.208 38.367 38.487 0.146 0.000 1.415 262 N HN 0.100 nan 8.380 nan 0.000 0.511 263 T N 3.354 118.050 114.554 0.236 0.000 2.867 263 T HA -0.044 4.305 4.350 -0.001 0.000 0.297 263 T C 0.311 175.202 174.700 0.317 0.000 0.989 263 T CA 0.301 62.549 62.100 0.247 0.000 1.159 263 T CB 0.119 69.105 68.868 0.196 0.000 0.928 263 T HN 0.221 nan 8.240 nan 0.000 0.538 264 Y N 4.778 125.077 120.300 -0.001 0.000 2.735 264 Y HA 0.277 4.827 4.550 -0.001 0.000 0.354 264 Y C 1.164 177.046 175.900 -0.030 0.000 1.288 264 Y CA -0.912 57.186 58.100 -0.004 0.000 1.836 264 Y CB -0.671 37.755 38.460 -0.057 0.000 1.920 264 Y HN 0.599 nan 8.280 nan 0.000 0.438 265 R N -1.607 118.916 120.500 0.040 0.000 2.870 265 R HA 0.804 5.143 4.340 -0.001 0.000 0.262 265 R C -1.424 174.847 176.300 -0.048 0.000 1.112 265 R CA -0.794 55.225 56.100 -0.135 0.000 0.976 265 R CB 0.453 30.405 30.300 -0.581 0.000 1.261 265 R HN 0.132 nan 8.270 nan 0.000 0.453 266 c N 0.404 118.927 118.600 -0.127 0.000 2.398 266 c HA 0.705 5.275 4.570 -0.001 0.000 0.364 266 c C -0.662 173.339 174.090 -0.149 0.000 1.219 266 c CA -0.232 56.126 56.329 0.049 0.000 2.312 266 c CB -0.088 42.486 42.510 0.106 0.000 2.428 266 c HN 0.536 nan 8.230 nan 0.000 0.564 267 F N -0.003 119.995 119.950 0.081 0.000 2.654 267 F HA 0.368 4.895 4.527 -0.001 0.000 0.334 267 F C 1.608 177.465 175.800 0.096 0.000 1.078 267 F CA -0.526 57.524 58.000 0.083 0.000 0.986 267 F CB 0.855 39.899 39.000 0.074 0.000 1.362 267 F HN 0.615 nan 8.300 nan 0.000 0.498 268 S N -0.793 115.080 115.700 0.287 0.000 2.402 268 S HA -0.119 4.350 4.470 -0.001 0.000 0.233 268 S C 0.408 175.109 174.600 0.168 0.000 1.030 268 S CA 1.055 59.365 58.200 0.184 0.000 1.003 268 S CB -0.319 62.972 63.200 0.151 0.000 0.813 268 S HN 0.554 nan 8.310 nan 0.000 0.477 269 Q N 0.878 120.794 119.800 0.193 0.000 2.433 269 Q HA 0.557 4.896 4.340 -0.001 0.000 0.279 269 Q C -3.077 173.039 176.000 0.193 0.000 1.105 269 Q CA -2.664 53.226 55.803 0.146 0.000 0.815 269 Q CB 1.114 29.909 28.738 0.095 0.000 1.403 269 Q HN 0.051 nan 8.270 nan 0.000 0.435 270 P HA -0.024 nan 4.420 nan 0.000 0.261 270 P C -0.499 176.994 177.300 0.322 0.000 1.173 270 P CA 0.316 63.579 63.100 0.272 0.000 0.760 270 P CB 0.445 32.240 31.700 0.159 0.000 0.783 271 R N 2.805 123.521 120.500 0.359 0.000 2.294 271 R HA 0.269 4.608 4.340 -0.001 0.000 0.319 271 R C -0.674 175.738 176.300 0.188 0.000 0.984 271 R CA -0.339 55.887 56.100 0.210 0.000 0.861 271 R CB 0.102 30.508 30.300 0.175 0.000 1.104 271 R HN 0.524 nan 8.270 nan 0.000 0.451 272 H N 5.980 125.059 119.070 0.015 0.000 2.597 272 H HA 0.245 4.801 4.556 -0.001 0.000 0.303 272 H C 0.413 175.661 175.328 -0.133 0.000 1.057 272 H CA -0.334 55.625 56.048 -0.150 0.000 1.261 272 H CB 0.927 30.672 29.762 -0.030 0.000 1.397 272 H HN 0.685 nan 8.280 nan 0.000 0.461 273 I N 2.976 123.303 120.570 -0.406 0.000 2.585 273 I HA -0.133 4.036 4.170 -0.001 0.000 0.254 273 I C 1.198 177.101 176.117 -0.356 0.000 1.129 273 I CA 0.473 61.562 61.300 -0.352 0.000 1.455 273 I CB 0.111 37.883 38.000 -0.380 0.000 1.111 273 I HN 0.459 nan 8.210 nan 0.000 0.433 274 S N 0.903 116.320 115.700 -0.472 0.000 3.940 274 S HA 0.251 4.721 4.470 -0.001 0.000 0.210 274 S C 1.010 175.442 174.600 -0.280 0.000 1.419 274 S CA -0.567 57.490 58.200 -0.237 0.000 0.912 274 S CB 0.070 63.235 63.200 -0.059 0.000 1.489 274 S HN 0.044 nan 8.310 nan 0.000 0.469 275 V N 1.248 121.025 119.914 -0.229 0.000 2.270 275 V HA 0.068 4.187 4.120 -0.001 0.000 0.245 275 V C 1.615 177.752 176.094 0.072 0.000 1.043 275 V CA 1.659 63.919 62.300 -0.066 0.000 1.014 275 V CB -0.842 30.959 31.823 -0.036 0.000 0.645 275 V HN 0.902 nan 8.190 nan 0.000 0.447 276 A N 0.662 123.542 122.820 0.100 0.000 2.511 276 A HA 0.657 4.976 4.320 -0.001 0.000 0.340 276 A C -0.218 177.508 177.584 0.236 0.000 1.396 276 A CA -0.336 51.816 52.037 0.191 0.000 0.887 276 A CB -0.075 19.062 19.000 0.228 0.000 1.145 276 A HN 0.389 nan 8.150 nan 0.000 0.497 277 M N 1.933 121.612 119.600 0.130 0.000 2.216 277 M HA 0.153 4.633 4.480 -0.001 0.000 0.356 277 M C 0.977 177.043 176.300 -0.390 0.000 1.205 277 M CA -0.611 54.670 55.300 -0.032 0.000 1.122 277 M CB 1.192 33.782 32.600 -0.016 0.000 1.571 277 M HN 0.810 nan 8.290 nan 0.000 0.464 278 D N 2.351 122.353 120.400 -0.663 0.000 2.158 278 D HA -0.237 4.402 4.640 -0.001 0.000 0.197 278 D C 1.442 177.341 176.300 -0.669 0.000 0.995 278 D CA 1.620 54.903 54.000 -1.195 0.000 0.846 278 D CB -0.341 40.016 40.800 -0.739 0.000 0.941 278 D HN 0.633 nan 8.370 nan 0.000 0.456 279 K N -0.402 119.683 120.400 -0.525 0.000 2.280 279 K HA -0.080 4.239 4.320 -0.001 0.000 0.202 279 K C 0.664 176.943 176.600 -0.536 0.000 1.047 279 K CA 0.624 56.575 56.287 -0.559 0.000 0.942 279 K CB -0.200 31.858 32.500 -0.737 0.000 0.739 279 K HN 0.226 nan 8.250 nan 0.000 0.457 280 F N 0.000 119.823 119.950 -0.211 0.000 2.850 280 F HA 0.251 4.778 4.527 -0.001 0.000 0.306 280 F C 0.958 176.668 175.800 -0.150 0.000 1.162 280 F CA -0.188 57.717 58.000 -0.158 0.000 1.327 280 F CB 1.258 40.165 39.000 -0.155 0.000 0.953 280 F HN 0.164 nan 8.300 nan 0.000 0.507 281 G N -0.005 108.747 108.800 -0.081 0.000 2.179 281 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.257 281 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.257 281 G C 0.394 175.328 174.900 0.056 0.000 1.010 281 G CA 0.125 45.195 45.100 -0.050 0.000 0.736 281 G HN 0.541 nan 8.290 nan 0.000 0.513 282 F N -1.370 118.612 119.950 0.053 0.000 3.080 282 F HA -0.189 4.338 4.527 -0.001 0.000 0.292 282 F C 0.853 176.675 175.800 0.037 0.000 0.891 282 F CA 1.124 59.145 58.000 0.035 0.000 1.086 282 F CB -1.663 37.343 39.000 0.011 0.000 1.095 282 F HN 0.720 nan 8.300 nan 0.000 0.633 283 S N 0.249 116.051 115.700 0.169 0.000 2.540 283 S HA 0.639 5.109 4.470 -0.001 0.000 0.275 283 S C -0.748 173.881 174.600 0.049 0.000 1.123 283 S CA -0.911 57.350 58.200 0.102 0.000 0.907 283 S CB 1.342 64.585 63.200 0.070 0.000 1.081 283 S HN 0.268 nan 8.310 nan 0.000 0.476 284 L N 6.754 127.990 121.223 0.021 0.000 2.584 284 L HA 0.323 4.662 4.340 -0.001 0.000 0.272 284 L C -1.254 175.508 176.870 -0.181 0.000 1.195 284 L CA -0.860 53.954 54.840 -0.043 0.000 0.920 284 L CB 0.249 42.313 42.059 0.009 0.000 1.173 284 L HN 0.556 nan 8.230 nan 0.000 0.489 285 P HA -0.158 nan 4.420 nan 0.000 0.214 285 P C -0.902 176.314 177.300 -0.139 0.000 1.163 285 P CA 1.627 64.417 63.100 -0.515 0.000 0.889 285 P CB -0.129 30.893 31.700 -1.130 0.000 0.790 286 Y N -7.027 113.141 120.300 -0.219 0.000 2.656 286 Y HA 0.468 5.018 4.550 -0.001 0.000 0.334 286 Y C 0.948 176.816 175.900 -0.053 0.000 1.179 286 Y CA -1.126 56.904 58.100 -0.118 0.000 1.050 286 Y CB 0.162 38.546 38.460 -0.127 0.000 1.308 286 Y HN -0.419 nan 8.280 nan 0.000 0.456 287 V N 0.824 120.785 119.914 0.078 0.000 2.594 287 V HA -0.213 3.906 4.120 -0.001 0.000 0.253 287 V C 1.019 177.070 176.094 -0.072 0.000 1.069 287 V CA 2.270 64.579 62.300 0.015 0.000 1.082 287 V CB -0.539 31.309 31.823 0.043 0.000 0.680 287 V HN 0.876 nan 8.190 nan 0.000 0.469 288 Q N -1.588 118.144 119.800 -0.113 0.000 2.247 288 Q HA 0.120 4.459 4.340 -0.001 0.000 0.205 288 Q C -0.022 175.605 176.000 -0.622 0.000 0.896 288 Q CA -0.067 55.310 55.803 -0.709 0.000 0.950 288 Q CB -0.212 28.013 28.738 -0.855 0.000 1.054 288 Q HN 0.665 nan 8.270 nan 0.000 0.482 289 Y N 0.183 119.999 120.300 -0.806 0.000 2.393 289 Y HA 0.181 4.730 4.550 -0.001 0.000 0.338 289 Y C -0.201 175.330 175.900 -0.615 0.000 1.029 289 Y CA -0.883 56.670 58.100 -0.913 0.000 1.239 289 Y CB 0.237 38.001 38.460 -1.161 0.000 1.170 289 Y HN 0.135 nan 8.280 nan 0.000 0.515 290 F N 4.422 123.680 119.950 -1.153 0.000 2.814 290 F HA 0.476 5.002 4.527 -0.001 0.000 0.326 290 F C 0.669 176.000 175.800 -0.783 0.000 1.159 290 F CA -0.580 56.849 58.000 -0.953 0.000 1.234 290 F CB -0.014 38.723 39.000 -0.438 0.000 1.016 290 F HN 0.567 nan 8.300 nan 0.000 0.510 291 G N -0.459 107.663 108.800 -1.130 0.000 2.502 291 G HA2 0.480 4.439 3.960 -0.001 0.000 0.305 291 G HA3 0.480 4.439 3.960 -0.001 0.000 0.305 291 G C 0.617 175.493 174.900 -0.041 0.000 1.190 291 G CA 0.193 44.957 45.100 -0.561 0.000 0.933 291 G HN 0.783 nan 8.290 nan 0.000 0.503 292 G N -1.430 107.380 108.800 0.017 0.000 3.692 292 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.265 292 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.265 292 G C -0.226 174.701 174.900 0.045 0.000 1.733 292 G CA 0.335 45.495 45.100 0.100 0.000 1.144 292 G HN 1.639 nan 8.290 nan 0.000 0.602 293 V N 2.044 121.953 119.914 -0.009 0.000 2.483 293 V HA 0.743 4.863 4.120 -0.001 0.000 0.297 293 V C 0.193 176.188 176.094 -0.165 0.000 1.027 293 V CA 0.296 62.562 62.300 -0.056 0.000 0.855 293 V CB 1.358 33.135 31.823 -0.076 0.000 0.995 293 V HN 1.648 nan 8.190 nan 0.000 0.424 294 S N 3.310 118.939 115.700 -0.118 0.000 2.627 294 S HA 0.991 5.460 4.470 -0.001 0.000 0.283 294 S C -0.704 173.954 174.600 0.097 0.000 1.127 294 S CA -0.427 57.670 58.200 -0.171 0.000 0.863 294 S CB 2.456 65.290 63.200 -0.610 0.000 1.121 294 S HN 1.500 nan 8.310 nan 0.000 0.479 295 A N 0.699 123.630 122.820 0.185 0.000 2.422 295 A HA 0.838 5.158 4.320 -0.001 0.000 0.302 295 A C -1.652 176.187 177.584 0.424 0.000 1.041 295 A CA -0.604 51.592 52.037 0.266 0.000 0.708 295 A CB 1.073 20.163 19.000 0.149 0.000 1.257 295 A HN 0.751 nan 8.150 nan 0.000 0.414 296 L N 1.311 122.822 121.223 0.480 0.000 2.422 296 L HA 0.588 4.927 4.340 -0.001 0.000 0.264 296 L C 0.749 177.874 176.870 0.424 0.000 0.984 296 L CA -0.116 55.016 54.840 0.488 0.000 0.819 296 L CB 2.353 44.793 42.059 0.634 0.000 1.330 296 L HN 0.883 nan 8.230 nan 0.000 0.410 297 S N 0.963 116.874 115.700 0.351 0.000 2.624 297 S HA 0.247 4.717 4.470 -0.001 0.000 0.263 297 S C 1.072 175.935 174.600 0.437 0.000 1.287 297 S CA -0.292 58.105 58.200 0.329 0.000 0.990 297 S CB 0.878 64.220 63.200 0.235 0.000 0.950 297 S HN 0.699 nan 8.310 nan 0.000 0.561 298 K N 0.014 120.706 120.400 0.487 0.000 2.044 298 K HA -0.221 4.098 4.320 -0.001 0.000 0.210 298 K C 2.249 179.069 176.600 0.366 0.000 1.049 298 K CA 1.725 58.354 56.287 0.570 0.000 0.927 298 K CB -0.354 32.458 32.500 0.520 0.000 0.713 298 K HN 0.587 nan 8.250 nan 0.000 0.443 299 Q N 0.976 120.935 119.800 0.265 0.000 2.030 299 Q HA -0.181 4.158 4.340 -0.001 0.000 0.204 299 Q C 2.020 178.113 176.000 0.155 0.000 0.986 299 Q CA 1.881 57.792 55.803 0.181 0.000 0.843 299 Q CB -0.205 28.617 28.738 0.140 0.000 0.904 299 Q HN 0.382 nan 8.270 nan 0.000 0.420 300 Q N -1.179 118.729 119.800 0.181 0.000 2.045 300 Q HA -0.192 4.147 4.340 -0.001 0.000 0.206 300 Q C 1.891 177.967 176.000 0.126 0.000 0.991 300 Q CA 1.749 57.642 55.803 0.151 0.000 0.851 300 Q CB -0.375 28.483 28.738 0.201 0.000 0.911 300 Q HN 0.373 nan 8.270 nan 0.000 0.418 301 F N 0.508 120.454 119.950 -0.007 0.000 2.126 301 F HA -0.243 4.283 4.527 -0.001 0.000 0.299 301 F C 1.759 177.387 175.800 -0.286 0.000 1.096 301 F CA 0.978 58.852 58.000 -0.210 0.000 1.255 301 F CB -0.067 38.694 39.000 -0.397 0.000 0.997 301 F HN 0.058 nan 8.300 nan 0.000 0.479 302 L N 0.258 121.467 121.223 -0.023 0.000 2.083 302 L HA -0.176 4.164 4.340 -0.001 0.000 0.209 302 L C 2.807 179.612 176.870 -0.108 0.000 1.083 302 L CA 2.039 56.836 54.840 -0.072 0.000 0.752 302 L CB -1.560 40.550 42.059 0.085 0.000 0.899 302 L HN 0.361 nan 8.230 nan 0.000 0.433 303 S N -0.579 115.086 115.700 -0.060 0.000 2.474 303 S HA -0.108 4.361 4.470 -0.001 0.000 0.235 303 S C 1.563 176.103 174.600 -0.101 0.000 0.997 303 S CA 1.031 59.198 58.200 -0.055 0.000 0.949 303 S CB -0.698 62.493 63.200 -0.015 0.000 0.766 303 S HN 0.595 nan 8.310 nan 0.000 0.517 304 I N -1.904 118.558 120.570 -0.181 0.000 3.976 304 I HA 0.386 4.555 4.170 -0.001 0.000 0.337 304 I C 0.555 176.516 176.117 -0.260 0.000 1.359 304 I CA -0.253 60.932 61.300 -0.192 0.000 1.098 304 I CB -0.726 37.160 38.000 -0.189 0.000 1.027 304 I HN 0.323 nan 8.210 nan 0.000 0.394 305 N N 2.178 120.698 118.700 -0.300 0.000 2.754 305 N HA -0.179 4.561 4.740 -0.001 0.000 0.248 305 N C 0.825 176.045 175.510 -0.485 0.000 1.093 305 N CA 0.316 53.188 53.050 -0.297 0.000 0.699 305 N CB -1.019 37.364 38.487 -0.173 0.000 1.016 305 N HN 0.934 nan 8.380 nan 0.000 0.552 306 G N -0.459 107.779 108.800 -0.938 0.000 2.598 306 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.269 306 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.269 306 G C -0.265 174.178 174.900 -0.762 0.000 1.289 306 G CA 0.374 44.485 45.100 -1.648 0.000 0.926 306 G HN 0.297 nan 8.290 nan 0.000 0.567 307 F N 2.658 122.238 119.950 -0.616 0.000 2.403 307 F HA 0.571 5.098 4.527 -0.001 0.000 0.326 307 F C -1.043 174.611 175.800 -0.244 0.000 1.081 307 F CA -2.386 55.394 58.000 -0.368 0.000 1.041 307 F CB 0.622 39.433 39.000 -0.314 0.000 1.234 307 F HN 0.340 nan 8.300 nan 0.000 0.503 308 P HA 0.077 nan 4.420 nan 0.000 0.272 308 P C -0.371 176.933 177.300 0.006 0.000 1.223 308 P CA -0.030 63.095 63.100 0.041 0.000 0.784 308 P CB 1.137 32.938 31.700 0.168 0.000 0.923 309 N N 1.266 119.958 118.700 -0.013 0.000 2.250 309 N HA 0.033 4.772 4.740 -0.001 0.000 0.190 309 N C 0.679 176.074 175.510 -0.193 0.000 1.116 309 N CA 0.287 53.270 53.050 -0.111 0.000 0.881 309 N CB -0.034 38.423 38.487 -0.050 0.000 1.006 309 N HN 0.497 nan 8.380 nan 0.000 0.491 310 N N -0.098 118.575 118.700 -0.046 0.000 2.383 310 N HA 0.019 4.758 4.740 -0.001 0.000 0.192 310 N C -0.728 174.701 175.510 -0.134 0.000 1.141 310 N CA 0.035 53.062 53.050 -0.039 0.000 0.851 310 N CB 0.150 38.635 38.487 -0.005 0.000 0.976 310 N HN 0.118 nan 8.380 nan 0.000 0.465 311 Y N 0.269 120.407 120.300 -0.269 0.000 2.518 311 Y HA 0.233 4.782 4.550 -0.001 0.000 0.344 311 Y C -0.614 175.114 175.900 -0.286 0.000 0.982 311 Y CA -0.975 57.015 58.100 -0.183 0.000 1.234 311 Y CB -0.042 38.316 38.460 -0.170 0.000 1.114 311 Y HN 0.000 nan 8.280 nan 0.000 0.515 312 W N 2.332 123.682 121.300 0.083 0.000 2.496 312 W HA 0.610 5.269 4.660 -0.001 0.000 0.327 312 W C 0.552 177.144 176.519 0.122 0.000 1.086 312 W CA -0.072 57.324 57.345 0.084 0.000 1.222 312 W CB 1.394 30.881 29.460 0.046 0.000 1.304 312 W HN 0.846 nan 8.180 nan 0.000 0.547 313 G N 1.500 110.527 108.800 0.378 0.000 2.796 313 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.571 313 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.571 313 G C -1.312 173.791 174.900 0.338 0.000 1.370 313 G CA -0.976 44.333 45.100 0.347 0.000 0.856 313 G HN 0.770 nan 8.290 nan 0.000 0.538 314 W N 1.209 122.596 121.300 0.145 0.000 2.190 314 W HA 0.522 5.181 4.660 -0.001 0.000 0.330 314 W C 0.877 177.443 176.519 0.078 0.000 1.299 314 W CA 1.899 59.311 57.345 0.111 0.000 1.215 314 W CB 0.620 30.134 29.460 0.090 0.000 1.147 314 W HN 2.395 nan 8.180 nan 0.000 0.563 315 G N 2.782 111.153 108.800 -0.715 0.000 2.712 315 G HA2 0.346 4.305 3.960 -0.001 0.000 0.686 315 G HA3 0.346 4.305 3.960 -0.001 0.000 0.686 315 G C 0.580 175.256 174.900 -0.374 0.000 1.321 315 G CA 0.075 44.657 45.100 -0.863 0.000 0.813 315 G HN 2.119 nan 8.290 nan 0.000 0.599 316 G N 0.039 108.608 108.800 -0.385 0.000 2.435 316 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.245 316 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.245 316 G C 1.489 176.099 174.900 -0.483 0.000 1.073 316 G CA 1.616 46.570 45.100 -0.243 0.000 0.638 316 G HN 2.274 nan 8.290 nan 0.000 0.521 317 E N 2.118 121.921 120.200 -0.662 0.000 2.118 317 E HA -0.191 4.159 4.350 -0.001 0.000 0.195 317 E C 1.869 178.083 176.600 -0.644 0.000 0.992 317 E CA 2.177 58.009 56.400 -0.947 0.000 0.804 317 E CB -0.717 28.591 29.700 -0.653 0.000 0.741 317 E HN 0.605 nan 8.360 nan 0.000 0.458 318 D N 1.268 121.383 120.400 -0.476 0.000 2.144 318 D HA -0.195 4.444 4.640 -0.001 0.000 0.200 318 D C 1.364 177.511 176.300 -0.254 0.000 0.978 318 D CA 1.149 54.924 54.000 -0.375 0.000 0.833 318 D CB -0.551 40.001 40.800 -0.414 0.000 0.961 318 D HN 0.197 nan 8.370 nan 0.000 0.470 319 D N 0.759 121.032 120.400 -0.211 0.000 2.149 319 D HA -0.147 4.492 4.640 -0.001 0.000 0.201 319 D C 1.707 177.983 176.300 -0.041 0.000 0.972 319 D CA 0.836 54.799 54.000 -0.062 0.000 0.835 319 D CB -0.191 40.616 40.800 0.010 0.000 0.966 319 D HN 0.329 nan 8.370 nan 0.000 0.476 320 D N 1.066 121.360 120.400 -0.176 0.000 2.117 320 D HA -0.110 4.529 4.640 -0.001 0.000 0.197 320 D C 2.313 178.530 176.300 -0.140 0.000 0.987 320 D CA 0.482 54.405 54.000 -0.127 0.000 0.829 320 D CB 0.067 40.674 40.800 -0.322 0.000 0.961 320 D HN 0.193 nan 8.370 nan 0.000 0.460 321 I N 0.117 120.533 120.570 -0.256 0.000 2.226 321 I HA -0.274 3.896 4.170 -0.001 0.000 0.245 321 I C 2.469 178.410 176.117 -0.293 0.000 1.100 321 I CA 0.850 61.984 61.300 -0.277 0.000 1.374 321 I CB -0.465 37.280 38.000 -0.425 0.000 1.057 321 I HN 0.093 nan 8.210 nan 0.000 0.413 322 Y N 2.399 122.475 120.300 -0.374 0.000 2.181 322 Y HA -0.294 4.255 4.550 -0.001 0.000 0.288 322 Y C 2.388 178.107 175.900 -0.300 0.000 1.146 322 Y CA 1.793 59.638 58.100 -0.426 0.000 1.164 322 Y CB -0.323 37.962 38.460 -0.291 0.000 0.982 322 Y HN 0.175 nan 8.280 nan 0.000 0.515 323 N N 0.564 119.206 118.700 -0.098 0.000 2.104 323 N HA -0.174 4.565 4.740 -0.001 0.000 0.190 323 N C 1.879 177.287 175.510 -0.169 0.000 1.024 323 N CA 1.764 54.718 53.050 -0.160 0.000 0.853 323 N CB -0.447 38.112 38.487 0.119 0.000 1.008 323 N HN 0.439 nan 8.380 nan 0.000 0.424 324 R N 0.648 121.117 120.500 -0.052 0.000 2.096 324 R HA -0.059 4.280 4.340 -0.001 0.000 0.240 324 R C 2.326 178.554 176.300 -0.122 0.000 1.139 324 R CA 0.963 57.063 56.100 0.000 0.000 0.952 324 R CB -0.607 29.657 30.300 -0.059 0.000 0.854 324 R HN 0.241 nan 8.270 nan 0.000 0.436 325 L N 0.190 121.235 121.223 -0.298 0.000 1.990 325 L HA -0.230 4.110 4.340 -0.001 0.000 0.213 325 L C 2.765 179.430 176.870 -0.341 0.000 1.072 325 L CA 1.570 56.207 54.840 -0.338 0.000 0.755 325 L CB -0.787 40.961 42.059 -0.518 0.000 0.889 325 L HN 0.287 nan 8.230 nan 0.000 0.432 326 A N -0.271 122.231 122.820 -0.530 0.000 1.902 326 A HA -0.197 4.123 4.320 -0.001 0.000 0.217 326 A C 2.063 179.436 177.584 -0.351 0.000 1.181 326 A CA 1.419 53.153 52.037 -0.505 0.000 0.623 326 A CB -0.923 17.658 19.000 -0.698 0.000 0.818 326 A HN 0.367 nan 8.150 nan 0.000 0.443 327 F N -0.717 119.131 119.950 -0.171 0.000 2.546 327 F HA -0.041 4.485 4.527 -0.001 0.000 0.298 327 F C 1.670 177.412 175.800 -0.097 0.000 1.120 327 F CA 0.497 58.431 58.000 -0.111 0.000 1.456 327 F CB 0.278 39.222 39.000 -0.094 0.000 1.088 327 F HN 0.019 nan 8.300 nan 0.000 0.572 328 R N 0.196 120.716 120.500 0.032 0.000 2.767 328 R HA 0.245 4.585 4.340 -0.001 0.000 0.377 328 R C 1.027 177.311 176.300 -0.028 0.000 1.151 328 R CA 0.350 56.452 56.100 0.003 0.000 1.046 328 R CB 0.039 30.329 30.300 -0.018 0.000 1.404 328 R HN 0.249 nan 8.270 nan 0.000 0.580 329 G N 1.195 109.972 108.800 -0.039 0.000 2.166 329 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.260 329 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.260 329 G C 0.227 175.093 174.900 -0.057 0.000 0.986 329 G CA 0.674 45.748 45.100 -0.043 0.000 0.683 329 G HN 0.297 nan 8.290 nan 0.000 0.527 330 M N 0.508 120.052 119.600 -0.094 0.000 2.598 330 M HA 0.605 5.085 4.480 -0.001 0.000 0.317 330 M C 0.705 176.917 176.300 -0.147 0.000 1.201 330 M CA -0.255 54.989 55.300 -0.094 0.000 0.971 330 M CB 2.116 34.665 32.600 -0.084 0.000 1.657 330 M HN 0.390 nan 8.290 nan 0.000 0.470 331 S N 0.392 116.035 115.700 -0.095 0.000 2.823 331 S HA 0.820 5.289 4.470 -0.001 0.000 0.316 331 S C -0.748 173.822 174.600 -0.051 0.000 1.116 331 S CA -0.913 57.233 58.200 -0.091 0.000 0.911 331 S CB 1.443 64.624 63.200 -0.032 0.000 1.276 331 S HN 0.453 nan 8.310 nan 0.000 0.565 332 V N 1.641 121.563 119.914 0.012 0.000 2.417 332 V HA 0.639 4.759 4.120 -0.001 0.000 0.291 332 V C 0.153 176.305 176.094 0.096 0.000 1.024 332 V CA -0.570 61.787 62.300 0.094 0.000 0.861 332 V CB 1.236 33.166 31.823 0.178 0.000 0.985 332 V HN 0.951 nan 8.190 nan 0.000 0.436 333 S N 5.962 121.715 115.700 0.089 0.000 2.585 333 S HA 0.761 5.231 4.470 -0.001 0.000 0.277 333 S C -0.378 174.194 174.600 -0.046 0.000 1.241 333 S CA -0.596 57.599 58.200 -0.010 0.000 1.041 333 S CB 0.663 63.818 63.200 -0.076 0.000 0.987 333 S HN 0.757 nan 8.310 nan 0.000 0.512 334 R N 2.343 122.784 120.500 -0.097 0.000 2.707 334 R HA 0.485 4.825 4.340 -0.001 0.000 0.272 334 R C -2.734 173.484 176.300 -0.137 0.000 1.011 334 R CA -1.679 54.363 56.100 -0.097 0.000 0.893 334 R CB 1.774 32.082 30.300 0.014 0.000 1.233 334 R HN 0.534 nan 8.270 nan 0.000 0.464 335 P HA 0.044 nan 4.420 nan 0.000 0.276 335 P C -1.004 176.270 177.300 -0.044 0.000 1.252 335 P CA -0.533 62.514 63.100 -0.090 0.000 0.802 335 P CB 0.543 32.206 31.700 -0.061 0.000 1.035 336 N N -0.143 118.541 118.700 -0.027 0.000 2.482 336 N HA 0.017 4.756 4.740 -0.001 0.000 0.260 336 N C 1.079 176.582 175.510 -0.012 0.000 1.236 336 N CA -0.182 52.858 53.050 -0.017 0.000 0.938 336 N CB 0.874 39.350 38.487 -0.018 0.000 1.128 336 N HN 0.398 nan 8.380 nan 0.000 0.448 337 A N 2.279 125.098 122.820 -0.002 0.000 2.042 337 A HA -0.152 4.168 4.320 -0.001 0.000 0.222 337 A C 2.128 179.709 177.584 -0.005 0.000 1.167 337 A CA 1.640 53.683 52.037 0.010 0.000 0.649 337 A CB -0.730 18.284 19.000 0.023 0.000 0.809 337 A HN 0.572 nan 8.150 nan 0.000 0.457 338 V N 0.756 120.654 119.914 -0.027 0.000 2.229 338 V HA -0.270 3.849 4.120 -0.001 0.000 0.243 338 V C 2.451 178.516 176.094 -0.048 0.000 1.042 338 V CA 2.035 64.302 62.300 -0.053 0.000 1.000 338 V CB -0.901 30.885 31.823 -0.062 0.000 0.637 338 V HN 0.792 nan 8.190 nan 0.000 0.446 339 I N -0.318 120.233 120.570 -0.032 0.000 3.001 339 I HA 0.088 4.257 4.170 -0.001 0.000 0.268 339 I C 1.842 177.970 176.117 0.018 0.000 1.267 339 I CA 1.447 62.745 61.300 -0.003 0.000 1.472 339 I CB -0.739 37.273 38.000 0.020 0.000 1.089 339 I HN 0.235 nan 8.210 nan 0.000 0.468 340 G N 1.312 110.117 108.800 0.008 0.000 3.233 340 G HA2 0.131 4.091 3.960 -0.001 0.000 0.227 340 G HA3 0.131 4.091 3.960 -0.001 0.000 0.227 340 G C 0.422 175.349 174.900 0.046 0.000 1.175 340 G CA -0.474 44.635 45.100 0.014 0.000 0.781 340 G HN 0.305 nan 8.290 nan 0.000 0.542 341 K N 0.183 120.611 120.400 0.047 0.000 2.448 341 K HA 0.368 4.687 4.320 -0.001 0.000 0.278 341 K C -0.474 176.212 176.600 0.144 0.000 1.009 341 K CA -0.047 56.314 56.287 0.122 0.000 0.995 341 K CB 0.776 33.247 32.500 -0.048 0.000 0.917 341 K HN 0.109 nan 8.250 nan 0.000 0.481 342 C N 1.770 121.207 119.300 0.227 0.000 3.090 342 C HA 0.486 4.946 4.460 -0.001 0.000 0.305 342 C C -0.503 174.579 174.990 0.153 0.000 1.292 342 C CA -1.060 58.048 59.018 0.151 0.000 1.482 342 C CB 1.875 29.680 27.740 0.108 0.000 1.897 342 C HN 0.801 nan 8.230 nan 0.000 0.469 343 R N 1.395 121.964 120.500 0.115 0.000 2.637 343 R HA 0.663 5.002 4.340 -0.001 0.000 0.291 343 R C -0.938 175.430 176.300 0.112 0.000 0.963 343 R CA -0.505 55.669 56.100 0.122 0.000 0.901 343 R CB 1.900 32.304 30.300 0.175 0.000 1.160 343 R HN 0.721 nan 8.270 nan 0.000 0.457 344 M N 4.281 123.886 119.600 0.008 0.000 2.227 344 M HA 0.387 4.866 4.480 -0.001 0.000 0.335 344 M C -0.686 175.483 176.300 -0.218 0.000 1.053 344 M CA -0.717 54.529 55.300 -0.091 0.000 0.973 344 M CB 1.151 33.682 32.600 -0.115 0.000 1.623 344 M HN 0.566 nan 8.290 nan 0.000 0.434 345 I N 5.201 125.433 120.570 -0.562 0.000 2.752 345 I HA -0.022 4.148 4.170 -0.001 0.000 0.289 345 I C 0.515 176.434 176.117 -0.331 0.000 1.197 345 I CA -0.045 60.750 61.300 -0.841 0.000 1.432 345 I CB 0.003 37.272 38.000 -1.218 0.000 1.359 345 I HN 0.563 nan 8.210 nan 0.000 0.571 346 R N 5.474 125.853 120.500 -0.201 0.000 2.401 346 R HA 0.266 4.605 4.340 -0.001 0.000 0.299 346 R C -0.494 175.783 176.300 -0.038 0.000 1.064 346 R CA -0.210 55.802 56.100 -0.146 0.000 1.000 346 R CB 0.009 30.251 30.300 -0.096 0.000 0.973 346 R HN 0.747 nan 8.270 nan 0.000 0.438 347 H N -2.522 116.510 119.070 -0.063 0.000 3.037 347 H HA 0.473 5.029 4.556 -0.001 0.000 0.355 347 H C -0.801 174.508 175.328 -0.033 0.000 1.263 347 H CA -0.969 55.078 56.048 -0.002 0.000 1.129 347 H CB 0.667 30.493 29.762 0.107 0.000 1.861 347 H HN 0.486 nan 8.280 nan 0.000 0.546 348 S N 0.665 116.433 115.700 0.114 0.000 2.669 348 S HA 0.433 4.902 4.470 -0.001 0.000 0.270 348 S C 0.332 175.012 174.600 0.132 0.000 1.225 348 S CA -1.084 57.133 58.200 0.029 0.000 0.991 348 S CB 1.372 64.574 63.200 0.003 0.000 0.987 348 S HN 0.815 nan 8.310 nan 0.000 0.552 349 R N 1.180 121.685 120.500 0.008 0.000 2.537 349 R HA 0.171 4.510 4.340 -0.001 0.000 0.280 349 R C -0.633 175.657 176.300 -0.016 0.000 1.058 349 R CA 0.238 56.329 56.100 -0.015 0.000 1.057 349 R CB -0.370 29.849 30.300 -0.134 0.000 0.973 349 R HN 0.683 nan 8.270 nan 0.000 0.438 350 D N 3.179 123.559 120.400 -0.034 0.000 2.341 350 D HA 0.057 4.697 4.640 -0.001 0.000 0.245 350 D C -0.203 176.074 176.300 -0.038 0.000 1.106 350 D CA 0.053 54.010 54.000 -0.072 0.000 0.905 350 D CB 0.945 41.650 40.800 -0.159 0.000 1.202 350 D HN 0.332 nan 8.370 nan 0.000 0.426 351 K N 0.992 121.374 120.400 -0.029 0.000 2.237 351 K HA 0.005 4.324 4.320 -0.001 0.000 0.270 351 K C 0.285 176.902 176.600 0.028 0.000 1.015 351 K CA -0.235 56.052 56.287 -0.000 0.000 0.949 351 K CB 0.472 32.971 32.500 -0.002 0.000 0.976 351 K HN 0.182 nan 8.250 nan 0.000 0.472 352 K N 0.751 121.188 120.400 0.062 0.000 3.467 352 K HA -0.201 4.119 4.320 -0.001 0.000 0.309 352 K C -0.622 176.084 176.600 0.178 0.000 1.350 352 K CA 1.034 57.390 56.287 0.115 0.000 0.934 352 K CB -1.872 30.701 32.500 0.122 0.000 1.312 352 K HN 0.728 nan 8.250 nan 0.000 0.461 353 N N 1.019 119.804 118.700 0.141 0.000 2.547 353 N HA 0.087 4.827 4.740 -0.001 0.000 0.285 353 N C -1.027 174.597 175.510 0.189 0.000 1.600 353 N CA -0.154 53.022 53.050 0.209 0.000 0.872 353 N CB 0.646 39.216 38.487 0.138 0.000 1.412 353 N HN 0.096 nan 8.380 nan 0.000 0.489 354 E N 0.454 120.738 120.200 0.140 0.000 2.390 354 E HA 0.267 4.616 4.350 -0.001 0.000 0.261 354 E C -2.257 174.453 176.600 0.183 0.000 1.076 354 E CA -1.508 54.944 56.400 0.087 0.000 0.905 354 E CB 0.083 29.817 29.700 0.056 0.000 0.984 354 E HN 0.228 nan 8.360 nan 0.000 0.427 355 P HA -0.114 nan 4.420 nan 0.000 0.264 355 P C -0.606 176.843 177.300 0.249 0.000 1.179 355 P CA 0.187 63.483 63.100 0.326 0.000 0.763 355 P CB 0.349 32.160 31.700 0.186 0.000 0.806 356 N N 4.379 123.233 118.700 0.257 0.000 2.402 356 N HA 0.116 4.856 4.740 -0.001 0.000 0.252 356 N C -1.701 173.854 175.510 0.075 0.000 1.118 356 N CA -2.239 50.901 53.050 0.150 0.000 0.945 356 N CB 0.139 38.709 38.487 0.139 0.000 1.147 356 N HN 0.157 nan 8.380 nan 0.000 0.495 357 P HA -0.122 nan 4.420 nan 0.000 0.219 357 P C 0.194 177.526 177.300 0.052 0.000 1.146 357 P CA 1.426 64.570 63.100 0.072 0.000 0.808 357 P CB 0.281 32.022 31.700 0.068 0.000 0.779 358 Q N -1.001 118.810 119.800 0.019 0.000 2.319 358 Q HA 0.095 4.434 4.340 -0.001 0.000 0.202 358 Q C 2.021 177.995 176.000 -0.043 0.000 0.896 358 Q CA -0.190 55.614 55.803 0.000 0.000 0.942 358 Q CB -0.226 28.495 28.738 -0.029 0.000 1.083 358 Q HN 0.368 nan 8.270 nan 0.000 0.510 359 R N 0.565 120.999 120.500 -0.109 0.000 2.103 359 R HA -0.169 4.171 4.340 -0.001 0.000 0.242 359 R C 1.284 177.495 176.300 -0.149 0.000 1.142 359 R CA 1.731 57.736 56.100 -0.159 0.000 0.960 359 R CB -0.757 29.376 30.300 -0.278 0.000 0.858 359 R HN 0.200 nan 8.270 nan 0.000 0.439 360 F N 1.711 121.732 119.950 0.118 0.000 2.325 360 F HA -0.072 4.454 4.527 -0.001 0.000 0.299 360 F C 2.134 177.999 175.800 0.108 0.000 1.090 360 F CA 0.760 58.821 58.000 0.102 0.000 1.392 360 F CB -0.104 38.942 39.000 0.076 0.000 1.053 360 F HN 0.023 nan 8.300 nan 0.000 0.521 361 D N 0.496 121.034 120.400 0.230 0.000 2.077 361 D HA -0.119 4.520 4.640 -0.001 0.000 0.196 361 D C 2.269 178.714 176.300 0.241 0.000 0.986 361 D CA 1.167 55.289 54.000 0.204 0.000 0.829 361 D CB -0.364 40.498 40.800 0.102 0.000 0.983 361 D HN 0.266 nan 8.370 nan 0.000 0.453 362 R N 0.468 121.028 120.500 0.101 0.000 2.105 362 R HA -0.039 4.300 4.340 -0.001 0.000 0.239 362 R C 2.576 179.028 176.300 0.253 0.000 1.135 362 R CA 0.644 56.782 56.100 0.063 0.000 0.967 362 R CB -0.371 29.743 30.300 -0.310 0.000 0.861 362 R HN 0.253 nan 8.270 nan 0.000 0.442 363 I N 1.065 121.806 120.570 0.286 0.000 2.454 363 I HA -0.218 3.951 4.170 -0.001 0.000 0.254 363 I C 2.298 178.549 176.117 0.224 0.000 1.156 363 I CA 1.042 62.510 61.300 0.280 0.000 1.433 363 I CB -0.248 37.899 38.000 0.245 0.000 1.082 363 I HN 0.200 nan 8.210 nan 0.000 0.432 364 A N -0.646 122.293 122.820 0.198 0.000 2.206 364 A HA -0.111 4.208 4.320 -0.001 0.000 0.211 364 A C 1.368 178.859 177.584 -0.154 0.000 1.158 364 A CA 1.010 53.062 52.037 0.025 0.000 0.761 364 A CB -0.756 18.206 19.000 -0.063 0.000 0.801 364 A HN 0.497 nan 8.150 nan 0.000 0.473 365 H N -2.209 116.915 119.070 0.090 0.000 2.784 365 H HA 0.139 4.694 4.556 -0.001 0.000 0.273 365 H C 1.695 177.029 175.328 0.011 0.000 1.112 365 H CA 0.631 56.701 56.048 0.036 0.000 1.162 365 H CB 0.114 29.882 29.762 0.011 0.000 1.586 365 H HN 0.300 nan 8.280 nan 0.000 0.548 366 T N 0.569 115.226 114.554 0.171 0.000 2.680 366 T HA -0.310 4.039 4.350 -0.001 0.000 0.268 366 T C 1.968 176.609 174.700 -0.098 0.000 1.033 366 T CA 1.968 64.144 62.100 0.127 0.000 1.152 366 T CB 0.039 69.062 68.868 0.258 0.000 0.859 366 T HN 0.407 nan 8.240 nan 0.000 0.452 367 K N 0.982 121.125 120.400 -0.429 0.000 2.044 367 K HA -0.221 4.099 4.320 -0.001 0.000 0.210 367 K C 2.316 178.672 176.600 -0.407 0.000 1.049 367 K CA 1.945 57.665 56.287 -0.946 0.000 0.927 367 K CB -0.036 31.686 32.500 -1.296 0.000 0.713 367 K HN 0.635 nan 8.250 nan 0.000 0.443 368 E N -0.586 119.485 120.200 -0.216 0.000 2.033 368 E HA -0.115 4.234 4.350 -0.001 0.000 0.189 368 E C 1.937 178.495 176.600 -0.069 0.000 0.979 368 E CA 1.514 57.847 56.400 -0.112 0.000 0.802 368 E CB -0.483 29.193 29.700 -0.040 0.000 0.763 368 E HN 0.417 nan 8.360 nan 0.000 0.449 369 T N 0.502 115.039 114.554 -0.028 0.000 3.007 369 T HA -0.112 4.238 4.350 -0.001 0.000 0.270 369 T C 2.073 176.762 174.700 -0.018 0.000 1.107 369 T CA 1.157 63.249 62.100 -0.013 0.000 1.118 369 T CB -0.491 68.386 68.868 0.014 0.000 0.889 369 T HN 0.343 nan 8.240 nan 0.000 0.506 370 M N 0.052 119.629 119.600 -0.037 0.000 2.557 370 M HA 0.256 4.736 4.480 -0.001 0.000 0.259 370 M C 1.707 177.969 176.300 -0.063 0.000 1.086 370 M CA 1.189 56.463 55.300 -0.043 0.000 1.096 370 M CB -0.744 31.826 32.600 -0.050 0.000 1.424 370 M HN 0.157 nan 8.290 nan 0.000 0.488 371 L N 0.676 121.860 121.223 -0.065 0.000 2.240 371 L HA 0.010 4.349 4.340 -0.001 0.000 0.211 371 L C 2.093 178.936 176.870 -0.045 0.000 1.106 371 L CA 1.043 55.847 54.840 -0.061 0.000 0.793 371 L CB -0.293 41.728 42.059 -0.063 0.000 0.927 371 L HN 0.561 nan 8.230 nan 0.000 0.446 372 S N -3.492 112.187 115.700 -0.035 0.000 2.603 372 S HA 0.137 4.607 4.470 -0.001 0.000 0.232 372 S C -0.013 174.578 174.600 -0.015 0.000 1.016 372 S CA -0.519 57.667 58.200 -0.023 0.000 0.976 372 S CB 0.266 63.454 63.200 -0.020 0.000 0.921 372 S HN 0.217 nan 8.310 nan 0.000 0.516 373 D N 0.077 120.467 120.400 -0.018 0.000 2.542 373 D HA 0.662 5.301 4.640 -0.001 0.000 0.252 373 D C 0.121 176.404 176.300 -0.028 0.000 1.222 373 D CA 0.305 54.301 54.000 -0.007 0.000 0.895 373 D CB 1.103 41.910 40.800 0.013 0.000 1.207 373 D HN 0.335 nan 8.370 nan 0.000 0.558 374 G N 2.119 110.896 108.800 -0.038 0.000 2.452 374 G HA2 -0.031 3.928 3.960 -0.001 0.000 0.224 374 G HA3 -0.031 3.928 3.960 -0.001 0.000 0.224 374 G C 0.499 175.358 174.900 -0.069 0.000 1.208 374 G CA -0.382 44.666 45.100 -0.087 0.000 0.946 374 G HN 0.402 nan 8.290 nan 0.000 0.481 375 L N 1.101 122.257 121.223 -0.113 0.000 2.043 375 L HA -0.123 4.216 4.340 -0.001 0.000 0.212 375 L C 2.732 179.608 176.870 0.010 0.000 1.075 375 L CA 2.271 57.092 54.840 -0.032 0.000 0.752 375 L CB -0.478 41.555 42.059 -0.045 0.000 0.891 375 L HN 0.718 nan 8.230 nan 0.000 0.432 376 N N -0.985 117.706 118.700 -0.015 0.000 2.609 376 N HA -0.140 4.599 4.740 -0.001 0.000 0.190 376 N C 1.081 176.598 175.510 0.012 0.000 1.157 376 N CA 1.162 54.213 53.050 0.001 0.000 0.918 376 N CB -0.288 38.191 38.487 -0.014 0.000 0.978 376 N HN 0.376 nan 8.380 nan 0.000 0.448 377 S N -2.018 113.692 115.700 0.017 0.000 2.847 377 S HA 0.232 4.702 4.470 -0.001 0.000 0.254 377 S C 0.022 174.655 174.600 0.055 0.000 1.039 377 S CA -0.835 57.382 58.200 0.030 0.000 1.113 377 S CB -0.392 62.820 63.200 0.020 0.000 1.092 377 S HN 0.170 nan 8.310 nan 0.000 0.620 378 L N 4.071 125.337 121.223 0.072 0.000 2.410 378 L HA 0.636 4.976 4.340 -0.001 0.000 0.273 378 L C -0.237 176.731 176.870 0.164 0.000 1.152 378 L CA 1.056 55.971 54.840 0.125 0.000 0.855 378 L CB 0.844 42.993 42.059 0.150 0.000 1.129 378 L HN 0.450 nan 8.230 nan 0.000 0.463 379 T N 2.413 117.087 114.554 0.199 0.000 2.933 379 T HA 0.752 5.101 4.350 -0.001 0.000 0.305 379 T C -0.924 173.933 174.700 0.262 0.000 1.092 379 T CA -0.494 61.693 62.100 0.145 0.000 1.008 379 T CB 1.419 70.333 68.868 0.077 0.000 1.102 379 T HN 0.824 nan 8.240 nan 0.000 0.469 380 Y N -0.460 119.872 120.300 0.054 0.000 2.687 380 Y HA 0.673 5.222 4.550 -0.001 0.000 0.338 380 Y C -2.053 173.879 175.900 0.053 0.000 1.189 380 Y CA -1.654 56.481 58.100 0.059 0.000 1.097 380 Y CB 1.190 39.685 38.460 0.057 0.000 1.342 380 Y HN 0.750 nan 8.280 nan 0.000 0.461 381 M N 3.092 122.772 119.600 0.133 0.000 2.243 381 M HA 0.553 5.033 4.480 -0.001 0.000 0.324 381 M C -1.281 175.133 176.300 0.191 0.000 1.031 381 M CA -1.178 54.156 55.300 0.057 0.000 0.949 381 M CB 2.204 34.834 32.600 0.050 0.000 1.615 381 M HN 0.528 nan 8.290 nan 0.000 0.430 382 V N 5.000 125.011 119.914 0.162 0.000 2.455 382 V HA 0.109 4.229 4.120 -0.001 0.000 0.273 382 V C 0.984 177.149 176.094 0.119 0.000 1.045 382 V CA 0.116 62.531 62.300 0.192 0.000 0.976 382 V CB 0.765 32.697 31.823 0.182 0.000 0.993 382 V HN 0.861 nan 8.190 nan 0.000 0.475 383 L N 3.355 124.649 121.223 0.118 0.000 2.463 383 L HA 0.410 4.749 4.340 -0.001 0.000 0.219 383 L C 0.835 177.751 176.870 0.076 0.000 1.088 383 L CA 0.537 55.431 54.840 0.089 0.000 0.849 383 L CB 0.237 42.352 42.059 0.093 0.000 1.012 383 L HN 0.764 nan 8.230 nan 0.000 0.468 384 E N -0.107 120.144 120.200 0.085 0.000 2.478 384 E HA 0.297 4.647 4.350 -0.001 0.000 0.293 384 E C -1.897 174.743 176.600 0.067 0.000 1.011 384 E CA -0.381 56.058 56.400 0.065 0.000 0.834 384 E CB 2.262 31.998 29.700 0.060 0.000 1.226 384 E HN -0.233 nan 8.360 nan 0.000 0.419 385 V N 3.783 123.721 119.914 0.041 0.000 2.448 385 V HA 0.407 4.527 4.120 -0.001 0.000 0.295 385 V C -0.579 175.496 176.094 -0.032 0.000 1.025 385 V CA -0.551 61.769 62.300 0.034 0.000 0.859 385 V CB 1.632 33.483 31.823 0.047 0.000 0.988 385 V HN 0.616 nan 8.190 nan 0.000 0.431 386 Q N 4.537 124.299 119.800 -0.063 0.000 2.330 386 Q HA 0.555 4.894 4.340 -0.001 0.000 0.269 386 Q C -0.919 174.914 176.000 -0.278 0.000 1.022 386 Q CA -0.882 54.784 55.803 -0.229 0.000 0.796 386 Q CB 2.600 31.160 28.738 -0.297 0.000 1.271 386 Q HN 0.486 nan 8.270 nan 0.000 0.450 387 R N 2.846 123.145 120.500 -0.335 0.000 2.278 387 R HA 0.313 4.652 4.340 -0.001 0.000 0.322 387 R C -0.964 175.108 176.300 -0.381 0.000 1.058 387 R CA -0.262 55.676 56.100 -0.270 0.000 0.991 387 R CB 0.097 30.298 30.300 -0.165 0.000 1.140 387 R HN 0.590 nan 8.270 nan 0.000 0.518 388 Y N 2.756 122.848 120.300 -0.348 0.000 2.392 388 Y HA 0.205 4.754 4.550 -0.001 0.000 0.323 388 Y C -0.872 174.874 175.900 -0.258 0.000 1.291 388 Y CA -1.956 55.916 58.100 -0.381 0.000 1.345 388 Y CB 0.799 38.801 38.460 -0.763 0.000 1.320 388 Y HN 0.310 nan 8.280 nan 0.000 0.518 389 P HA -0.110 nan 4.420 nan 0.000 0.218 389 P C 0.727 178.038 177.300 0.019 0.000 1.149 389 P CA 1.645 64.746 63.100 0.001 0.000 0.817 389 P CB 0.385 32.090 31.700 0.008 0.000 0.785 390 L N -2.410 118.867 121.223 0.090 0.000 2.640 390 L HA 0.209 4.548 4.340 -0.001 0.000 0.230 390 L C 0.383 177.575 176.870 0.537 0.000 1.123 390 L CA -0.266 54.733 54.840 0.264 0.000 0.900 390 L CB -0.274 41.992 42.059 0.345 0.000 1.146 390 L HN 0.064 nan 8.230 nan 0.000 0.484 391 Y N -4.695 115.703 120.300 0.163 0.000 2.765 391 Y HA 0.361 4.911 4.550 -0.001 0.000 0.350 391 Y C -1.012 174.917 175.900 0.048 0.000 1.196 391 Y CA -1.340 56.811 58.100 0.085 0.000 1.119 391 Y CB 0.447 38.949 38.460 0.069 0.000 1.368 391 Y HN -0.331 nan 8.280 nan 0.000 0.463 392 T N 2.935 117.503 114.554 0.022 0.000 2.767 392 T HA 0.377 4.726 4.350 -0.001 0.000 0.284 392 T C -0.975 173.819 174.700 0.157 0.000 0.973 392 T CA -0.755 61.321 62.100 -0.039 0.000 0.996 392 T CB 0.799 69.562 68.868 -0.175 0.000 0.927 392 T HN 0.613 nan 8.240 nan 0.000 0.456 393 K N 4.592 125.088 120.400 0.159 0.000 2.339 393 K HA 0.506 4.825 4.320 -0.001 0.000 0.264 393 K C -1.013 175.668 176.600 0.136 0.000 0.986 393 K CA -0.596 55.813 56.287 0.203 0.000 0.866 393 K CB 0.521 33.206 32.500 0.308 0.000 1.103 393 K HN 0.555 nan 8.250 nan 0.000 0.441 394 I N 3.920 124.576 120.570 0.143 0.000 2.328 394 I HA 0.146 4.315 4.170 -0.001 0.000 0.287 394 I C -0.232 175.965 176.117 0.133 0.000 1.012 394 I CA -0.629 60.754 61.300 0.137 0.000 1.195 394 I CB 1.934 40.026 38.000 0.154 0.000 1.350 394 I HN 0.510 nan 8.210 nan 0.000 0.464 395 T N 6.602 121.236 114.554 0.133 0.000 2.743 395 T HA 0.466 4.815 4.350 -0.001 0.000 0.293 395 T C -0.024 174.761 174.700 0.142 0.000 0.945 395 T CA -0.458 61.727 62.100 0.143 0.000 1.030 395 T CB 0.940 69.892 68.868 0.140 0.000 0.912 395 T HN 0.413 nan 8.240 nan 0.000 0.483 396 V N 0.528 120.526 119.914 0.141 0.000 2.914 396 V HA 0.700 4.819 4.120 -0.001 0.000 0.314 396 V C -0.817 175.367 176.094 0.151 0.000 1.084 396 V CA -1.191 61.206 62.300 0.162 0.000 0.963 396 V CB 2.348 34.255 31.823 0.140 0.000 1.025 396 V HN 0.656 nan 8.190 nan 0.000 0.432 397 D N 2.587 123.092 120.400 0.174 0.000 2.392 397 D HA 0.401 5.040 4.640 -0.001 0.000 0.228 397 D C 0.532 176.946 176.300 0.191 0.000 1.074 397 D CA -0.498 53.596 54.000 0.155 0.000 0.838 397 D CB 1.523 42.401 40.800 0.129 0.000 1.067 397 D HN 0.782 nan 8.370 nan 0.000 0.511 398 I N 1.157 121.838 120.570 0.187 0.000 3.891 398 I HA 0.474 4.644 4.170 -0.001 0.000 0.331 398 I C 0.941 177.249 176.117 0.318 0.000 1.406 398 I CA -0.421 61.011 61.300 0.220 0.000 1.139 398 I CB -0.051 38.018 38.000 0.115 0.000 1.056 398 I HN 0.433 nan 8.210 nan 0.000 0.399 399 G N 2.030 110.976 108.800 0.243 0.000 2.693 399 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.226 399 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.226 399 G C -0.147 174.826 174.900 0.120 0.000 1.354 399 G CA -0.093 45.123 45.100 0.193 0.000 0.873 399 G HN 0.766 nan 8.290 nan 0.000 0.562 400 T N -1.985 112.475 114.554 -0.157 0.000 2.907 400 T HA 0.757 5.106 4.350 -0.001 0.000 0.290 400 T C -3.078 170.939 174.700 -1.137 0.000 1.066 400 T CA -1.306 60.431 62.100 -0.605 0.000 1.012 400 T CB 2.204 70.874 68.868 -0.330 0.000 1.184 400 T HN 0.553 nan 8.240 nan 0.000 0.522 401 P HA 0.242 nan 4.420 nan 0.000 0.263 401 P C -0.462 176.493 177.300 -0.574 0.000 1.195 401 P CA 0.138 62.397 63.100 -1.401 0.000 0.762 401 P CB 0.324 31.505 31.700 -0.865 0.000 0.799 402 S N 0.000 115.506 115.700 -0.324 0.000 2.498 402 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 402 S CA 0.000 58.127 58.200 -0.121 0.000 1.107 402 S CB 0.000 63.175 63.200 -0.041 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517