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 2i6t_1_A DATA FIRST_RESID 182 DATA SEQUENCE VNKITVVGGG ELGIACTLAI SAKGIADRLV LLDLSXXXXX ATMDLEIFNL DATA SEQUENCE PNVEISKDLS ASAHSKVVIF TVNSXXXXQS YLDVVQSNVD MFRALVPALG DATA SEQUENCE HYSQHSVLLV ASQPVEIMTY VTWKLSTFPA NRVIGIGCNL DSQRLQYIIT DATA SEQUENCE NVLKAQTSGK EVWVIGEQGE DKVLTWSGQE EVVSHTSQVQ LSNRAMELLR DATA SEQUENCE VKGQRSWSVG LSVADMVDSI VNNKKKVHSV SALAKGYYDI NSEVFLSLPC DATA SEQUENCE ILGTNGVSEV IKTTLXEDTV TEKLQSSASS IHSLQQQLKL 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 182 V HA 0.000 nan 4.120 nan 0.000 0.244 182 V C 0.000 176.109 176.094 0.025 0.000 1.182 182 V CA 0.000 62.309 62.300 0.015 0.000 1.235 182 V CB 0.000 31.829 31.823 0.010 0.000 1.184 183 N N 3.937 122.651 118.700 0.024 0.000 2.602 183 N HA 0.261 5.001 4.740 -0.000 0.000 0.238 183 N C -0.371 175.155 175.510 0.027 0.000 1.084 183 N CA -0.132 52.935 53.050 0.028 0.000 0.952 183 N CB 1.194 39.697 38.487 0.025 0.000 1.244 183 N HN 0.609 nan 8.380 nan 0.000 0.512 184 K N 2.611 123.032 120.400 0.036 0.000 2.183 184 K HA 0.475 4.795 4.320 -0.000 0.000 0.274 184 K C -0.713 175.903 176.600 0.026 0.000 1.009 184 K CA -0.365 55.941 56.287 0.031 0.000 0.888 184 K CB 0.786 33.313 32.500 0.045 0.000 1.078 184 K HN 0.364 nan 8.250 nan 0.000 0.459 185 I N 2.557 123.133 120.570 0.009 0.000 2.582 185 I HA 0.220 4.390 4.170 -0.000 0.000 0.292 185 I C -0.617 175.483 176.117 -0.029 0.000 1.066 185 I CA -0.742 60.556 61.300 -0.003 0.000 1.053 185 I CB 2.546 40.545 38.000 -0.001 0.000 1.241 185 I HN 0.530 nan 8.210 nan 0.000 0.421 186 T N 4.959 119.480 114.554 -0.056 0.000 2.807 186 T HA 0.492 4.842 4.350 -0.000 0.000 0.279 186 T C -0.455 174.161 174.700 -0.140 0.000 0.993 186 T CA -0.470 61.570 62.100 -0.100 0.000 0.970 186 T CB 1.856 70.647 68.868 -0.129 0.000 0.950 186 T HN 0.155 nan 8.240 nan 0.000 0.441 187 V N 4.013 123.849 119.914 -0.130 0.000 2.370 187 V HA 0.388 4.508 4.120 -0.000 0.000 0.283 187 V C -0.069 175.912 176.094 -0.189 0.000 1.023 187 V CA -0.755 61.459 62.300 -0.143 0.000 0.857 187 V CB 1.603 33.379 31.823 -0.078 0.000 0.985 187 V HN 0.707 nan 8.190 nan 0.000 0.443 188 V N 4.276 124.022 119.914 -0.280 0.000 2.333 188 V HA 0.879 4.999 4.120 -0.000 0.000 0.274 188 V C 0.602 176.594 176.094 -0.169 0.000 1.028 188 V CA 0.279 62.396 62.300 -0.305 0.000 0.851 188 V CB 0.557 32.016 31.823 -0.606 0.000 1.000 188 V HN 1.288 nan 8.190 nan 0.000 0.456 189 G N 3.592 112.327 108.800 -0.109 0.000 3.069 189 G HA2 0.233 4.193 3.960 -0.000 0.000 0.686 189 G HA3 0.233 4.193 3.960 -0.000 0.000 0.686 189 G C 0.166 175.045 174.900 -0.036 0.000 1.161 189 G CA -0.411 44.657 45.100 -0.053 0.000 0.804 189 G HN 1.192 nan 8.290 nan 0.000 0.608 190 G N 0.460 109.247 108.800 -0.021 0.000 3.575 190 G HA2 0.651 4.611 3.960 -0.000 0.000 0.273 190 G HA3 0.651 4.611 3.960 -0.000 0.000 0.273 190 G C 1.035 175.934 174.900 -0.002 0.000 1.053 190 G CA 1.041 46.133 45.100 -0.013 0.000 0.803 190 G HN 1.430 nan 8.290 nan 0.000 0.528 191 G N -0.121 108.682 108.800 0.005 0.000 2.583 191 G HA2 0.176 4.136 3.960 -0.000 0.000 0.275 191 G HA3 0.176 4.136 3.960 -0.000 0.000 0.275 191 G C 0.843 175.753 174.900 0.017 0.000 1.342 191 G CA 0.238 45.346 45.100 0.014 0.000 1.030 191 G HN 0.244 nan 8.290 nan 0.000 0.520 192 E N -1.167 119.047 120.200 0.024 0.000 2.070 192 E HA -0.198 4.152 4.350 -0.000 0.000 0.197 192 E C 2.424 179.048 176.600 0.039 0.000 1.004 192 E CA 1.197 57.618 56.400 0.035 0.000 0.805 192 E CB -0.152 29.575 29.700 0.045 0.000 0.744 192 E HN 0.286 nan 8.360 nan 0.000 0.451 193 L N 0.684 121.926 121.223 0.031 0.000 2.012 193 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 193 L C 2.306 179.190 176.870 0.024 0.000 1.073 193 L CA 2.472 57.328 54.840 0.027 0.000 0.748 193 L CB -1.057 41.017 42.059 0.024 0.000 0.891 193 L HN 0.246 nan 8.230 nan 0.000 0.431 194 G N -0.188 108.621 108.800 0.015 0.000 2.440 194 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 194 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 194 G C 1.524 176.427 174.900 0.006 0.000 1.154 194 G CA 0.980 46.081 45.100 0.001 0.000 0.767 194 G HN 0.370 nan 8.290 nan 0.000 0.552 195 I N 1.958 122.535 120.570 0.012 0.000 2.179 195 I HA -0.145 4.025 4.170 -0.000 0.000 0.242 195 I C 3.307 179.440 176.117 0.027 0.000 1.088 195 I CA 1.234 62.542 61.300 0.013 0.000 1.357 195 I CB -1.488 36.516 38.000 0.006 0.000 1.051 195 I HN 0.265 nan 8.210 nan 0.000 0.409 196 A N 0.498 123.345 122.820 0.045 0.000 1.892 196 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 196 A C 2.628 180.246 177.584 0.058 0.000 1.188 196 A CA 2.242 54.323 52.037 0.073 0.000 0.631 196 A CB -1.275 17.786 19.000 0.102 0.000 0.822 196 A HN 0.530 nan 8.150 nan 0.000 0.447 197 C N -1.246 118.077 119.300 0.038 0.000 2.432 197 C HA -0.082 4.378 4.460 -0.000 0.000 0.277 197 C C 3.052 178.058 174.990 0.025 0.000 1.249 197 C CA 1.516 60.551 59.018 0.028 0.000 1.725 197 C CB -1.602 26.145 27.740 0.012 0.000 2.028 197 C HN 0.664 nan 8.230 nan 0.000 0.477 198 T N 1.598 116.165 114.554 0.021 0.000 2.720 198 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 198 T C 1.704 176.428 174.700 0.040 0.000 1.037 198 T CA 1.319 63.434 62.100 0.024 0.000 1.144 198 T CB -0.303 68.577 68.868 0.021 0.000 0.864 198 T HN 0.471 nan 8.240 nan 0.000 0.444 199 L N 0.554 121.803 121.223 0.044 0.000 2.056 199 L HA -0.013 4.327 4.340 -0.000 0.000 0.207 199 L C 3.071 179.973 176.870 0.053 0.000 1.078 199 L CA 1.081 55.953 54.840 0.053 0.000 0.749 199 L CB -0.681 41.398 42.059 0.034 0.000 0.901 199 L HN 0.239 nan 8.230 nan 0.000 0.433 200 A N 0.469 123.320 122.820 0.051 0.000 1.877 200 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 200 A C 2.210 179.820 177.584 0.044 0.000 1.186 200 A CA 1.512 53.580 52.037 0.052 0.000 0.620 200 A CB -0.647 18.387 19.000 0.058 0.000 0.822 200 A HN 0.326 nan 8.150 nan 0.000 0.443 201 I N -0.035 120.557 120.570 0.038 0.000 2.179 201 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 201 I C 2.715 178.852 176.117 0.034 0.000 1.088 201 I CA 1.575 62.894 61.300 0.032 0.000 1.357 201 I CB -0.334 37.680 38.000 0.023 0.000 1.051 201 I HN 0.250 nan 8.210 nan 0.000 0.409 202 S N 0.919 116.644 115.700 0.040 0.000 2.368 202 S HA -0.193 4.277 4.470 -0.000 0.000 0.225 202 S C 2.286 176.913 174.600 0.045 0.000 1.030 202 S CA 1.311 59.538 58.200 0.044 0.000 0.999 202 S CB -0.507 62.730 63.200 0.062 0.000 0.844 202 S HN 0.551 nan 8.310 nan 0.000 0.459 203 A N 1.800 124.650 122.820 0.050 0.000 1.940 203 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 203 A C 1.962 179.569 177.584 0.037 0.000 1.176 203 A CA 1.356 53.421 52.037 0.046 0.000 0.631 203 A CB -0.271 18.756 19.000 0.046 0.000 0.814 203 A HN 0.300 nan 8.150 nan 0.000 0.446 204 K N -1.569 118.852 120.400 0.036 0.000 2.393 204 K HA 0.153 4.473 4.320 -0.000 0.000 0.193 204 K C 1.099 177.717 176.600 0.030 0.000 1.026 204 K CA 0.717 57.025 56.287 0.034 0.000 1.064 204 K CB -0.094 32.428 32.500 0.037 0.000 0.833 204 K HN 0.780 nan 8.250 nan 0.000 0.521 205 G N 2.225 111.042 108.800 0.028 0.000 2.198 205 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 205 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 205 G C 0.816 175.729 174.900 0.023 0.000 1.025 205 G CA 0.432 45.546 45.100 0.023 0.000 0.769 205 G HN 0.318 nan 8.290 nan 0.000 0.507 206 I N 0.434 121.019 120.570 0.026 0.000 2.286 206 I HA 0.133 4.303 4.170 -0.000 0.000 0.245 206 I C 2.012 178.142 176.117 0.022 0.000 1.104 206 I CA 1.360 62.675 61.300 0.026 0.000 1.397 206 I CB -0.110 37.907 38.000 0.028 0.000 1.072 206 I HN 0.457 nan 8.210 nan 0.000 0.417 207 A N 0.596 123.428 122.820 0.019 0.000 2.290 207 A HA 0.192 4.512 4.320 -0.000 0.000 0.310 207 A C 0.446 178.038 177.584 0.013 0.000 1.202 207 A CA -0.529 51.517 52.037 0.016 0.000 0.837 207 A CB 0.400 19.408 19.000 0.013 0.000 1.139 207 A HN 0.134 nan 8.150 nan 0.000 0.509 208 D N 0.375 120.783 120.400 0.013 0.000 2.149 208 D HA -0.011 4.629 4.640 -0.000 0.000 0.201 208 D C 0.662 176.965 176.300 0.006 0.000 0.972 208 D CA 1.400 55.406 54.000 0.009 0.000 0.835 208 D CB 0.239 41.045 40.800 0.010 0.000 0.966 208 D HN 0.521 nan 8.370 nan 0.000 0.476 209 R N 0.049 120.554 120.500 0.007 0.000 2.548 209 R HA 0.481 4.821 4.340 -0.000 0.000 0.280 209 R C -2.124 174.177 176.300 0.002 0.000 1.061 209 R CA -0.539 55.563 56.100 0.003 0.000 0.915 209 R CB 1.020 31.323 30.300 0.004 0.000 1.210 209 R HN -0.038 nan 8.270 nan 0.000 0.442 210 L N 4.595 125.817 121.223 -0.003 0.000 2.381 210 L HA 0.693 5.033 4.340 -0.000 0.000 0.274 210 L C -1.345 175.514 176.870 -0.018 0.000 0.988 210 L CA -1.008 53.827 54.840 -0.008 0.000 0.824 210 L CB 2.085 44.143 42.059 -0.001 0.000 1.263 210 L HN 0.495 nan 8.230 nan 0.000 0.410 211 V N 5.614 125.508 119.914 -0.033 0.000 2.398 211 V HA 0.368 4.488 4.120 -0.000 0.000 0.286 211 V C -0.310 175.750 176.094 -0.057 0.000 1.026 211 V CA -0.534 61.739 62.300 -0.046 0.000 0.868 211 V CB 1.694 33.480 31.823 -0.062 0.000 0.982 211 V HN 0.573 nan 8.190 nan 0.000 0.443 212 L N 6.964 128.158 121.223 -0.048 0.000 2.287 212 L HA 0.581 4.921 4.340 -0.000 0.000 0.287 212 L C -0.648 176.186 176.870 -0.061 0.000 1.022 212 L CA 0.089 54.897 54.840 -0.053 0.000 0.814 212 L CB 1.141 43.183 42.059 -0.029 0.000 1.217 212 L HN 0.536 nan 8.230 nan 0.000 0.420 213 L N 4.774 125.948 121.223 -0.083 0.000 2.261 213 L HA 0.339 4.679 4.340 -0.000 0.000 0.289 213 L C -0.384 176.448 176.870 -0.063 0.000 1.059 213 L CA -0.457 54.334 54.840 -0.082 0.000 0.816 213 L CB 0.890 42.883 42.059 -0.110 0.000 1.191 213 L HN 0.598 nan 8.230 nan 0.000 0.431 214 D N 4.283 124.656 120.400 -0.046 0.000 2.339 214 D HA 0.191 4.831 4.640 -0.000 0.000 0.241 214 D C 0.483 176.766 176.300 -0.029 0.000 1.183 214 D CA -0.108 53.873 54.000 -0.032 0.000 0.859 214 D CB 1.086 41.873 40.800 -0.022 0.000 1.067 214 D HN 0.386 nan 8.370 nan 0.000 0.484 215 L N 2.585 123.792 121.223 -0.027 0.000 2.629 215 L HA 0.140 4.480 4.340 -0.000 0.000 0.230 215 L C 1.049 177.913 176.870 -0.009 0.000 1.151 215 L CA -0.279 54.549 54.840 -0.020 0.000 0.924 215 L CB -0.470 41.575 42.059 -0.022 0.000 1.137 215 L HN 0.276 nan 8.230 nan 0.000 0.457 223 T N 0.225 114.779 114.554 -0.001 0.000 2.851 223 T HA -0.066 4.284 4.350 -0.000 0.000 0.262 223 T C 1.959 176.664 174.700 0.009 0.000 1.043 223 T CA 1.571 63.673 62.100 0.002 0.000 1.140 223 T CB -0.336 68.531 68.868 -0.002 0.000 0.872 223 T HN 0.464 nan 8.240 nan 0.000 0.446 224 M N 1.503 121.108 119.600 0.008 0.000 2.149 224 M HA -0.173 4.307 4.480 -0.000 0.000 0.261 224 M C 1.301 177.616 176.300 0.024 0.000 1.064 224 M CA 1.724 57.032 55.300 0.014 0.000 1.102 224 M CB -0.276 32.329 32.600 0.009 0.000 1.369 224 M HN 0.039 nan 8.290 nan 0.000 0.408 225 D N 0.574 120.984 120.400 0.017 0.000 2.144 225 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 225 D C 1.891 178.223 176.300 0.054 0.000 0.984 225 D CA 1.140 55.153 54.000 0.021 0.000 0.834 225 D CB -0.339 40.455 40.800 -0.011 0.000 0.955 225 D HN 0.359 nan 8.370 nan 0.000 0.465 226 L N 0.967 122.219 121.223 0.048 0.000 2.109 226 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 226 L C 2.174 179.120 176.870 0.126 0.000 1.086 226 L CA 1.497 56.395 54.840 0.097 0.000 0.760 226 L CB -0.324 41.770 42.059 0.058 0.000 0.910 226 L HN -0.170 nan 8.230 nan 0.000 0.437 227 E N -0.089 120.155 120.200 0.073 0.000 2.051 227 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 227 E C 2.137 178.777 176.600 0.068 0.000 0.991 227 E CA 1.857 58.291 56.400 0.056 0.000 0.799 227 E CB -0.296 29.422 29.700 0.030 0.000 0.748 227 E HN 0.549 nan 8.360 nan 0.000 0.449 228 I N 0.048 120.664 120.570 0.077 0.000 2.151 228 I HA -0.263 3.907 4.170 -0.000 0.000 0.243 228 I C 2.101 178.300 176.117 0.136 0.000 1.080 228 I CA 1.114 62.465 61.300 0.085 0.000 1.339 228 I CB -0.390 37.657 38.000 0.079 0.000 1.039 228 I HN 0.170 nan 8.210 nan 0.000 0.409 229 F N 2.068 122.014 119.950 -0.006 0.000 2.250 229 F HA -0.216 4.311 4.527 -0.000 0.000 0.301 229 F C 1.254 177.050 175.800 -0.006 0.000 1.077 229 F CA 1.199 59.195 58.000 -0.006 0.000 1.348 229 F CB -0.516 38.480 39.000 -0.006 0.000 1.040 229 F HN 0.220 nan 8.300 nan 0.000 0.509 230 N N 0.695 119.396 118.700 0.000 0.000 2.708 230 N HA -0.232 4.508 4.740 -0.000 0.000 0.255 230 N C -0.917 174.494 175.510 -0.166 0.000 1.046 230 N CA 0.453 53.453 53.050 -0.083 0.000 0.715 230 N CB -1.540 36.895 38.487 -0.088 0.000 0.895 230 N HN 0.337 nan 8.380 nan 0.000 0.545 231 L N 1.110 122.272 121.223 -0.102 0.000 2.455 231 L HA 0.282 4.622 4.340 -0.000 0.000 0.272 231 L C -1.189 175.648 176.870 -0.055 0.000 1.174 231 L CA -1.317 53.471 54.840 -0.088 0.000 0.869 231 L CB 0.196 42.268 42.059 0.023 0.000 1.130 231 L HN 0.230 nan 8.230 nan 0.000 0.474 232 P HA 0.021 nan 4.420 nan 0.000 0.268 232 P C -0.384 176.903 177.300 -0.021 0.000 1.205 232 P CA -0.048 63.028 63.100 -0.041 0.000 0.771 232 P CB 0.509 32.184 31.700 -0.041 0.000 0.858 233 N N -1.386 117.305 118.700 -0.016 0.000 2.800 233 N HA -0.115 4.625 4.740 -0.000 0.000 0.250 233 N C -0.603 174.905 175.510 -0.004 0.000 1.078 233 N CA 0.684 53.729 53.050 -0.009 0.000 0.804 233 N CB -1.849 36.634 38.487 -0.006 0.000 1.135 233 N HN 0.231 nan 8.380 nan 0.000 0.565 234 V N 0.864 120.776 119.914 -0.003 0.000 2.384 234 V HA 0.307 4.427 4.120 -0.000 0.000 0.287 234 V C 0.404 176.497 176.094 -0.002 0.000 1.020 234 V CA -0.624 61.678 62.300 0.003 0.000 0.850 234 V CB 2.323 34.158 31.823 0.020 0.000 0.987 234 V HN 0.101 nan 8.190 nan 0.000 0.436 235 E N 5.210 125.404 120.200 -0.009 0.000 2.158 235 E HA 0.535 4.885 4.350 -0.000 0.000 0.271 235 E C -1.274 175.315 176.600 -0.018 0.000 0.911 235 E CA -0.613 55.778 56.400 -0.015 0.000 0.767 235 E CB 1.462 31.149 29.700 -0.022 0.000 1.120 235 E HN 0.632 nan 8.360 nan 0.000 0.405 236 I N 2.966 123.527 120.570 -0.014 0.000 2.359 236 I HA 0.303 4.473 4.170 -0.000 0.000 0.294 236 I C 0.076 176.178 176.117 -0.025 0.000 0.987 236 I CA -0.445 60.844 61.300 -0.017 0.000 1.225 236 I CB 1.730 39.727 38.000 -0.005 0.000 1.366 236 I HN 0.324 nan 8.210 nan 0.000 0.466 237 S N 4.416 120.094 115.700 -0.036 0.000 2.550 237 S HA 0.407 4.877 4.470 -0.000 0.000 0.270 237 S C -0.043 174.530 174.600 -0.045 0.000 1.145 237 S CA -0.734 57.440 58.200 -0.042 0.000 0.852 237 S CB 1.876 65.041 63.200 -0.058 0.000 1.119 237 S HN 0.675 nan 8.310 nan 0.000 0.465 238 K N 0.814 121.190 120.400 -0.040 0.000 2.358 238 K HA 0.168 4.488 4.320 -0.000 0.000 0.197 238 K C -0.493 176.081 176.600 -0.043 0.000 1.025 238 K CA -0.149 56.116 56.287 -0.036 0.000 1.104 238 K CB 0.243 32.728 32.500 -0.024 0.000 0.855 238 K HN 0.461 nan 8.250 nan 0.000 0.531 239 D N 1.534 121.899 120.400 -0.058 0.000 2.347 239 D HA 0.092 4.732 4.640 -0.000 0.000 0.235 239 D C 1.162 177.391 176.300 -0.119 0.000 1.149 239 D CA -0.134 53.822 54.000 -0.073 0.000 0.850 239 D CB 0.997 41.749 40.800 -0.080 0.000 1.061 239 D HN -0.038 nan 8.370 nan 0.000 0.487 240 L N 2.768 123.935 121.223 -0.093 0.000 2.081 240 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 240 L C 2.333 178.937 176.870 -0.445 0.000 1.080 240 L CA 1.407 56.178 54.840 -0.116 0.000 0.754 240 L CB -0.619 41.497 42.059 0.094 0.000 0.893 240 L HN 0.419 nan 8.230 nan 0.000 0.433 241 S N -0.126 115.198 115.700 -0.628 0.000 2.507 241 S HA -0.047 4.423 4.470 -0.000 0.000 0.235 241 S C 2.051 176.290 174.600 -0.602 0.000 0.988 241 S CA 0.592 58.115 58.200 -1.127 0.000 0.944 241 S CB -0.252 62.575 63.200 -0.621 0.000 0.762 241 S HN 0.353 nan 8.310 nan 0.000 0.526 242 A N 2.119 124.734 122.820 -0.342 0.000 2.125 242 A HA -0.025 4.295 4.320 -0.000 0.000 0.219 242 A C 2.388 179.853 177.584 -0.198 0.000 1.156 242 A CA 1.564 53.477 52.037 -0.207 0.000 0.671 242 A CB -1.023 17.895 19.000 -0.137 0.000 0.794 242 A HN 0.846 nan 8.150 nan 0.000 0.459 243 S N -0.294 115.249 115.700 -0.263 0.000 2.527 243 S HA 0.430 4.900 4.470 -0.000 0.000 0.222 243 S C 1.050 175.564 174.600 -0.143 0.000 0.985 243 S CA 0.345 58.444 58.200 -0.169 0.000 0.921 243 S CB -0.757 62.364 63.200 -0.133 0.000 0.772 243 S HN 1.032 nan 8.310 nan 0.000 0.529 244 A N 2.512 125.186 122.820 -0.244 0.000 2.598 244 A HA 0.156 4.476 4.320 -0.000 0.000 0.239 244 A C 0.684 178.134 177.584 -0.223 0.000 1.032 244 A CA 0.632 52.487 52.037 -0.304 0.000 0.760 244 A CB -0.716 18.035 19.000 -0.415 0.000 0.946 244 A HN 0.745 nan 8.150 nan 0.000 0.512 245 H N 0.080 119.166 119.070 0.028 0.000 2.941 245 H HA -0.124 4.432 4.556 -0.000 0.000 0.279 245 H C 0.192 175.542 175.328 0.037 0.000 1.247 245 H CA 0.648 56.711 56.048 0.025 0.000 1.129 245 H CB -2.184 27.589 29.762 0.019 0.000 1.313 245 H HN 0.607 nan 8.280 nan 0.000 0.384 246 S N 0.106 115.861 115.700 0.092 0.000 2.580 246 S HA 0.161 4.631 4.470 -0.000 0.000 0.274 246 S C 1.574 176.236 174.600 0.103 0.000 1.329 246 S CA -0.644 57.602 58.200 0.077 0.000 1.036 246 S CB 1.875 65.096 63.200 0.036 0.000 0.919 246 S HN 0.321 nan 8.310 nan 0.000 0.515 247 K N 0.573 121.027 120.400 0.089 0.000 2.155 247 K HA 0.084 4.404 4.320 -0.000 0.000 0.203 247 K C -0.182 176.478 176.600 0.099 0.000 1.052 247 K CA 0.836 57.181 56.287 0.096 0.000 0.948 247 K CB 0.170 32.713 32.500 0.072 0.000 0.728 247 K HN 0.337 nan 8.250 nan 0.000 0.448 248 V N 1.020 120.978 119.914 0.074 0.000 2.888 248 V HA 0.250 4.370 4.120 -0.000 0.000 0.309 248 V C -0.945 175.165 176.094 0.027 0.000 1.114 248 V CA -1.012 61.329 62.300 0.068 0.000 0.940 248 V CB 2.300 34.150 31.823 0.045 0.000 1.021 248 V HN -0.282 nan 8.190 nan 0.000 0.426 249 V N 5.262 125.190 119.914 0.023 0.000 2.407 249 V HA 0.545 4.665 4.120 -0.000 0.000 0.291 249 V C -0.520 175.479 176.094 -0.160 0.000 1.018 249 V CA -0.341 61.889 62.300 -0.117 0.000 0.842 249 V CB 1.672 33.408 31.823 -0.145 0.000 0.996 249 V HN 0.719 nan 8.190 nan 0.000 0.426 250 I N 5.232 125.659 120.570 -0.239 0.000 2.330 250 I HA 0.419 4.589 4.170 -0.000 0.000 0.289 250 I C -0.649 175.311 176.117 -0.263 0.000 1.001 250 I CA -0.085 61.141 61.300 -0.123 0.000 1.193 250 I CB 1.025 38.991 38.000 -0.057 0.000 1.345 250 I HN 0.393 nan 8.210 nan 0.000 0.461 251 F N 4.212 124.154 119.950 -0.014 0.000 2.390 251 F HA 0.238 4.765 4.527 -0.000 0.000 0.361 251 F C 1.403 177.226 175.800 0.039 0.000 1.124 251 F CA -0.309 57.670 58.000 -0.035 0.000 1.149 251 F CB 1.150 40.141 39.000 -0.015 0.000 1.160 251 F HN 0.511 nan 8.300 nan 0.000 0.501 252 T N -0.438 114.182 114.554 0.110 0.000 3.084 252 T HA 0.228 4.578 4.350 -0.000 0.000 0.270 252 T C 0.102 174.875 174.700 0.122 0.000 1.008 252 T CA -0.140 62.023 62.100 0.106 0.000 0.900 252 T CB -0.748 68.141 68.868 0.036 0.000 1.084 252 T HN 0.284 nan 8.240 nan 0.000 0.538 253 V N 0.513 120.522 119.914 0.158 0.000 2.686 253 V HA 0.626 4.746 4.120 -0.000 0.000 0.295 253 V C -0.547 175.689 176.094 0.236 0.000 1.055 253 V CA -0.792 61.601 62.300 0.154 0.000 1.050 253 V CB 0.805 32.682 31.823 0.091 0.000 0.984 253 V HN 0.344 nan 8.190 nan 0.000 0.482 254 N N 1.870 120.659 118.700 0.148 0.000 2.242 254 N HA 0.459 5.199 4.740 -0.000 0.000 0.292 254 N C -0.342 175.217 175.510 0.082 0.000 1.125 254 N CA -0.240 52.879 53.050 0.115 0.000 0.783 254 N CB 2.463 40.995 38.487 0.075 0.000 1.558 254 N HN 1.032 nan 8.380 nan 0.000 0.472 261 S N -0.552 115.168 115.700 0.032 0.000 2.589 261 S HA 0.082 4.552 4.470 -0.000 0.000 0.265 261 S C 0.575 175.227 174.600 0.088 0.000 1.342 261 S CA -0.146 58.089 58.200 0.059 0.000 1.005 261 S CB 0.325 63.551 63.200 0.045 0.000 0.909 261 S HN 0.703 nan 8.310 nan 0.000 0.555 262 Y N 1.914 122.204 120.300 -0.016 0.000 2.145 262 Y HA -0.101 4.449 4.550 -0.000 0.000 0.286 262 Y C 2.067 177.952 175.900 -0.025 0.000 1.145 262 Y CA 2.021 60.108 58.100 -0.021 0.000 1.148 262 Y CB -0.718 37.729 38.460 -0.022 0.000 0.981 262 Y HN 0.687 nan 8.280 nan 0.000 0.507 263 L N 0.609 121.801 121.223 -0.051 0.000 2.043 263 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 263 L C 1.846 178.628 176.870 -0.148 0.000 1.075 263 L CA 2.436 57.192 54.840 -0.141 0.000 0.752 263 L CB -0.917 41.116 42.059 -0.042 0.000 0.891 263 L HN 0.234 nan 8.230 nan 0.000 0.432 264 D N -1.189 119.160 120.400 -0.084 0.000 2.149 264 D HA -0.107 4.533 4.640 -0.000 0.000 0.201 264 D C 2.337 178.586 176.300 -0.086 0.000 0.972 264 D CA 1.395 55.356 54.000 -0.066 0.000 0.835 264 D CB -0.096 40.687 40.800 -0.030 0.000 0.966 264 D HN 0.301 nan 8.370 nan 0.000 0.476 265 V N 0.900 120.751 119.914 -0.104 0.000 2.343 265 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 265 V C 2.657 178.646 176.094 -0.175 0.000 1.051 265 V CA 1.020 63.257 62.300 -0.106 0.000 1.036 265 V CB -0.328 31.454 31.823 -0.068 0.000 0.654 265 V HN 0.040 nan 8.190 nan 0.000 0.451 266 V N -0.382 119.346 119.914 -0.311 0.000 2.270 266 V HA -0.303 3.817 4.120 -0.000 0.000 0.245 266 V C 2.449 178.418 176.094 -0.207 0.000 1.043 266 V CA 2.258 64.360 62.300 -0.330 0.000 1.014 266 V CB -0.742 30.774 31.823 -0.512 0.000 0.645 266 V HN 0.554 nan 8.190 nan 0.000 0.447 267 Q N 0.563 120.264 119.800 -0.165 0.000 2.135 267 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 267 Q C 2.377 178.334 176.000 -0.071 0.000 0.981 267 Q CA 2.257 57.998 55.803 -0.104 0.000 0.856 267 Q CB -0.624 28.066 28.738 -0.079 0.000 0.902 267 Q HN 0.639 nan 8.270 nan 0.000 0.425 268 S N -0.588 115.073 115.700 -0.066 0.000 2.402 268 S HA -0.127 4.343 4.470 -0.000 0.000 0.229 268 S C 1.799 176.394 174.600 -0.008 0.000 1.021 268 S CA 1.291 59.474 58.200 -0.030 0.000 0.974 268 S CB -0.378 62.808 63.200 -0.023 0.000 0.800 268 S HN 0.513 nan 8.310 nan 0.000 0.484 269 N N 1.061 119.736 118.700 -0.042 0.000 2.171 269 N HA -0.012 4.728 4.740 -0.000 0.000 0.184 269 N C 1.665 177.172 175.510 -0.004 0.000 1.021 269 N CA 1.418 54.460 53.050 -0.015 0.000 0.854 269 N CB -0.696 37.725 38.487 -0.111 0.000 0.994 269 N HN 0.297 nan 8.380 nan 0.000 0.426 270 V N 1.431 121.286 119.914 -0.100 0.000 2.332 270 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 270 V C 1.608 177.726 176.094 0.039 0.000 1.055 270 V CA 1.805 64.060 62.300 -0.074 0.000 1.038 270 V CB -0.562 31.201 31.823 -0.100 0.000 0.651 270 V HN 0.280 nan 8.190 nan 0.000 0.450 271 D N -0.490 119.926 120.400 0.027 0.000 2.149 271 D HA -0.189 4.451 4.640 -0.000 0.000 0.198 271 D C 2.156 178.503 176.300 0.078 0.000 0.990 271 D CA 1.439 55.462 54.000 0.038 0.000 0.839 271 D CB -0.250 40.561 40.800 0.018 0.000 0.948 271 D HN 0.371 nan 8.370 nan 0.000 0.460 272 M N -0.675 119.002 119.600 0.128 0.000 2.132 272 M HA -0.126 4.354 4.480 -0.000 0.000 0.263 272 M C 1.879 178.273 176.300 0.157 0.000 1.065 272 M CA 1.028 56.413 55.300 0.141 0.000 1.122 272 M CB -0.151 32.555 32.600 0.177 0.000 1.365 272 M HN -0.058 nan 8.290 nan 0.000 0.411 273 F N 0.322 120.254 119.950 -0.031 0.000 2.171 273 F HA -0.155 4.372 4.527 -0.000 0.000 0.300 273 F C 2.427 178.184 175.800 -0.072 0.000 1.090 273 F CA 1.390 59.349 58.000 -0.069 0.000 1.293 273 F CB -0.606 38.304 39.000 -0.151 0.000 1.013 273 F HN 0.037 nan 8.300 nan 0.000 0.486 274 R N -0.182 120.386 120.500 0.113 0.000 2.105 274 R HA -0.146 4.194 4.340 -0.000 0.000 0.239 274 R C 2.321 178.625 176.300 0.007 0.000 1.135 274 R CA 1.314 57.432 56.100 0.030 0.000 0.967 274 R CB -0.724 29.587 30.300 0.017 0.000 0.861 274 R HN 0.253 nan 8.270 nan 0.000 0.442 275 A N 0.100 122.930 122.820 0.017 0.000 2.119 275 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 275 A C 1.833 179.418 177.584 0.001 0.000 1.153 275 A CA 0.961 53.001 52.037 0.005 0.000 0.692 275 A CB -0.028 18.979 19.000 0.011 0.000 0.799 275 A HN 0.185 nan 8.150 nan 0.000 0.458 276 L N -2.122 119.098 121.223 -0.006 0.000 2.515 276 L HA 0.053 4.393 4.340 -0.000 0.000 0.202 276 L C 2.278 179.171 176.870 0.039 0.000 1.056 276 L CA 0.303 55.147 54.840 0.008 0.000 0.847 276 L CB -0.433 41.611 42.059 -0.026 0.000 1.131 276 L HN 0.119 nan 8.230 nan 0.000 0.484 277 V N 1.017 120.922 119.914 -0.016 0.000 2.261 277 V HA -0.153 3.967 4.120 -0.000 0.000 0.246 277 V C -0.290 175.774 176.094 -0.050 0.000 1.047 277 V CA 2.130 64.400 62.300 -0.050 0.000 1.015 277 V CB -1.656 30.037 31.823 -0.216 0.000 0.642 277 V HN 0.252 nan 8.190 nan 0.000 0.446 278 P HA -0.220 nan 4.420 nan 0.000 0.216 278 P C 1.747 179.007 177.300 -0.068 0.000 1.157 278 P CA 2.337 65.394 63.100 -0.072 0.000 0.880 278 P CB -0.189 31.463 31.700 -0.079 0.000 0.791 279 A N -0.922 121.861 122.820 -0.062 0.000 1.877 279 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 279 A C 2.231 179.755 177.584 -0.100 0.000 1.186 279 A CA 1.580 53.545 52.037 -0.120 0.000 0.620 279 A CB -1.663 17.342 19.000 0.007 0.000 0.822 279 A HN 0.108 nan 8.150 nan 0.000 0.443 280 L N -0.669 120.606 121.223 0.087 0.000 2.093 280 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 280 L C 2.826 179.766 176.870 0.118 0.000 1.085 280 L CA 0.901 55.848 54.840 0.178 0.000 0.755 280 L CB -0.784 41.364 42.059 0.148 0.000 0.904 280 L HN 0.485 nan 8.230 nan 0.000 0.435 281 G N -1.039 107.780 108.800 0.032 0.000 2.446 281 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.217 281 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.217 281 G C 1.385 176.436 174.900 0.251 0.000 1.168 281 G CA 1.053 46.183 45.100 0.050 0.000 0.771 281 G HN 0.377 nan 8.290 nan 0.000 0.551 282 H N -0.653 118.397 119.070 -0.032 0.000 2.387 282 H HA -0.027 4.529 4.556 -0.000 0.000 0.299 282 H C 2.188 177.415 175.328 -0.169 0.000 1.090 282 H CA 1.223 57.191 56.048 -0.133 0.000 1.332 282 H CB -0.136 29.457 29.762 -0.282 0.000 1.386 282 H HN 0.405 nan 8.280 nan 0.000 0.516 283 Y N -0.529 119.755 120.300 -0.027 0.000 2.293 283 Y HA 0.044 4.594 4.550 -0.000 0.000 0.291 283 Y C 1.071 176.843 175.900 -0.214 0.000 1.137 283 Y CA 1.121 59.126 58.100 -0.157 0.000 1.202 283 Y CB 0.207 38.603 38.460 -0.106 0.000 0.990 283 Y HN 0.041 nan 8.280 nan 0.000 0.537 284 S N -0.099 115.642 115.700 0.068 0.000 2.235 284 S HA 0.162 4.632 4.470 -0.000 0.000 0.152 284 S C 0.607 175.284 174.600 0.129 0.000 1.649 284 S CA -0.507 57.725 58.200 0.052 0.000 1.277 284 S CB 0.525 63.789 63.200 0.107 0.000 1.299 284 S HN 0.298 nan 8.310 nan 0.000 0.388 285 Q N 0.480 120.232 119.800 -0.080 0.000 2.364 285 Q HA -0.091 4.249 4.340 -0.000 0.000 0.209 285 Q C 0.514 176.347 176.000 -0.278 0.000 0.977 285 Q CA 1.251 56.945 55.803 -0.181 0.000 0.885 285 Q CB -0.135 28.419 28.738 -0.306 0.000 0.941 285 Q HN 0.754 nan 8.270 nan 0.000 0.464 286 H N -0.824 118.231 119.070 -0.025 0.000 2.549 286 H HA 0.147 4.703 4.556 -0.000 0.000 0.279 286 H C 0.516 175.868 175.328 0.040 0.000 1.018 286 H CA -0.434 55.593 56.048 -0.036 0.000 1.175 286 H CB 0.582 30.348 29.762 0.006 0.000 1.485 286 H HN 0.094 nan 8.280 nan 0.000 0.543 287 S N 0.410 116.249 115.700 0.232 0.000 2.645 287 S HA 0.332 4.802 4.470 -0.000 0.000 0.266 287 S C 0.278 175.073 174.600 0.325 0.000 1.258 287 S CA -0.881 57.481 58.200 0.270 0.000 0.990 287 S CB 1.756 65.123 63.200 0.278 0.000 0.967 287 S HN -0.016 nan 8.310 nan 0.000 0.556 288 V N 1.815 121.878 119.914 0.248 0.000 2.439 288 V HA 0.342 4.462 4.120 -0.000 0.000 0.282 288 V C -0.181 176.058 176.094 0.242 0.000 1.039 288 V CA -0.735 61.714 62.300 0.248 0.000 0.913 288 V CB 0.891 32.808 31.823 0.156 0.000 0.983 288 V HN 0.741 nan 8.190 nan 0.000 0.460 289 L N 5.811 127.189 121.223 0.258 0.000 2.264 289 L HA 0.501 4.841 4.340 -0.000 0.000 0.289 289 L C -0.553 176.441 176.870 0.206 0.000 1.044 289 L CA -0.465 54.517 54.840 0.237 0.000 0.807 289 L CB 1.137 43.296 42.059 0.166 0.000 1.192 289 L HN 0.418 nan 8.230 nan 0.000 0.425 290 L N 5.315 126.667 121.223 0.214 0.000 2.298 290 L HA 0.487 4.827 4.340 -0.000 0.000 0.284 290 L C -0.488 176.517 176.870 0.225 0.000 1.013 290 L CA -0.246 54.689 54.840 0.159 0.000 0.824 290 L CB 1.712 43.826 42.059 0.091 0.000 1.221 290 L HN 0.263 nan 8.230 nan 0.000 0.418 291 V N 6.254 126.271 119.914 0.172 0.000 2.333 291 V HA 0.498 4.618 4.120 -0.000 0.000 0.274 291 V C 1.029 177.207 176.094 0.141 0.000 1.028 291 V CA 0.238 62.660 62.300 0.203 0.000 0.851 291 V CB 0.716 32.595 31.823 0.094 0.000 1.000 291 V HN 0.961 nan 8.190 nan 0.000 0.456 292 A N 3.591 126.510 122.820 0.165 0.000 2.267 292 A HA 0.249 4.569 4.320 -0.000 0.000 0.213 292 A C 1.221 178.867 177.584 0.103 0.000 1.192 292 A CA 0.019 52.118 52.037 0.102 0.000 0.851 292 A CB 0.104 19.149 19.000 0.074 0.000 0.881 292 A HN 0.639 nan 8.150 nan 0.000 0.494 293 S N 1.091 116.891 115.700 0.167 0.000 2.562 293 S HA 0.286 4.756 4.470 -0.000 0.000 0.281 293 S C 0.007 174.629 174.600 0.036 0.000 1.333 293 S CA -0.171 58.116 58.200 0.146 0.000 1.052 293 S CB 0.710 64.095 63.200 0.309 0.000 0.884 293 S HN 0.591 nan 8.310 nan 0.000 0.506 294 Q N 2.398 122.209 119.800 0.019 0.000 2.214 294 Q HA 0.366 4.706 4.340 -0.000 0.000 0.251 294 Q C -2.357 173.618 176.000 -0.042 0.000 0.936 294 Q CA -2.188 53.615 55.803 -0.001 0.000 0.894 294 Q CB 0.789 29.540 28.738 0.022 0.000 1.252 294 Q HN 0.374 nan 8.270 nan 0.000 0.448 295 P HA -0.013 nan 4.420 nan 0.000 0.276 295 P C 0.227 177.510 177.300 -0.029 0.000 1.243 295 P CA 0.055 63.165 63.100 0.017 0.000 0.768 295 P CB 1.034 32.792 31.700 0.097 0.000 0.856 296 V N 3.357 123.267 119.914 -0.007 0.000 2.358 296 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 296 V C 2.209 178.285 176.094 -0.030 0.000 1.047 296 V CA 1.987 64.275 62.300 -0.019 0.000 1.035 296 V CB -1.151 30.677 31.823 0.009 0.000 0.658 296 V HN 0.458 nan 8.190 nan 0.000 0.452 297 E N 0.294 120.499 120.200 0.008 0.000 2.047 297 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 297 E C 2.048 178.659 176.600 0.018 0.000 0.987 297 E CA 1.289 57.717 56.400 0.048 0.000 0.799 297 E CB -0.310 29.440 29.700 0.083 0.000 0.752 297 E HN 0.549 nan 8.360 nan 0.000 0.449 298 I N 0.063 120.627 120.570 -0.011 0.000 2.252 298 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 298 I C 1.869 177.933 176.117 -0.089 0.000 1.102 298 I CA 0.728 62.011 61.300 -0.029 0.000 1.385 298 I CB -0.175 37.788 38.000 -0.062 0.000 1.064 298 I HN 0.162 nan 8.210 nan 0.000 0.414 299 M N 0.020 119.498 119.600 -0.202 0.000 2.296 299 M HA -0.120 4.360 4.480 -0.000 0.000 0.265 299 M C 2.340 178.443 176.300 -0.328 0.000 1.064 299 M CA 1.687 56.750 55.300 -0.394 0.000 1.109 299 M CB -1.697 30.606 32.600 -0.495 0.000 1.396 299 M HN 0.200 nan 8.290 nan 0.000 0.430 300 T N -0.491 113.894 114.554 -0.282 0.000 2.777 300 T HA -0.176 4.174 4.350 -0.000 0.000 0.266 300 T C 1.725 176.031 174.700 -0.657 0.000 1.040 300 T CA 1.326 63.154 62.100 -0.453 0.000 1.141 300 T CB -0.532 68.023 68.868 -0.521 0.000 0.868 300 T HN 0.409 nan 8.240 nan 0.000 0.444 301 Y N 1.975 121.861 120.300 -0.690 0.000 2.145 301 Y HA -0.168 4.382 4.550 -0.000 0.000 0.286 301 Y C 2.269 178.161 175.900 -0.014 0.000 1.145 301 Y CA 0.860 58.807 58.100 -0.255 0.000 1.148 301 Y CB -0.663 37.863 38.460 0.110 0.000 0.981 301 Y HN -0.054 nan 8.280 nan 0.000 0.507 302 V N 0.114 120.002 119.914 -0.043 0.000 2.255 302 V HA -0.383 3.737 4.120 -0.000 0.000 0.247 302 V C 2.306 178.284 176.094 -0.193 0.000 1.051 302 V CA 2.608 64.821 62.300 -0.145 0.000 1.018 302 V CB -1.171 30.548 31.823 -0.174 0.000 0.641 302 V HN 0.554 nan 8.190 nan 0.000 0.445 303 T N -1.360 113.074 114.554 -0.199 0.000 2.720 303 T HA -0.273 4.077 4.350 -0.000 0.000 0.268 303 T C 1.399 176.005 174.700 -0.156 0.000 1.037 303 T CA 1.958 63.925 62.100 -0.220 0.000 1.144 303 T CB -0.414 68.267 68.868 -0.312 0.000 0.864 303 T HN 0.701 nan 8.240 nan 0.000 0.444 304 W N 2.717 123.828 121.300 -0.315 0.000 2.333 304 W HA -0.130 4.530 4.660 -0.000 0.000 0.316 304 W C 1.973 178.387 176.519 -0.174 0.000 1.215 304 W CA 1.065 58.301 57.345 -0.183 0.000 1.278 304 W CB -0.345 29.057 29.460 -0.096 0.000 1.154 304 W HN -0.046 nan 8.180 nan 0.000 0.486 305 K N 0.265 120.422 120.400 -0.405 0.000 2.057 305 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 305 K C 2.152 178.554 176.600 -0.331 0.000 1.049 305 K CA 1.871 57.828 56.287 -0.550 0.000 0.931 305 K CB -1.233 30.938 32.500 -0.549 0.000 0.714 305 K HN 0.354 nan 8.250 nan 0.000 0.440 306 L N 1.254 122.334 121.223 -0.238 0.000 2.156 306 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 306 L C 2.461 179.237 176.870 -0.157 0.000 1.095 306 L CA 1.269 56.007 54.840 -0.170 0.000 0.770 306 L CB -0.440 41.540 42.059 -0.131 0.000 0.914 306 L HN 0.199 nan 8.230 nan 0.000 0.439 307 S N -1.636 113.951 115.700 -0.188 0.000 2.446 307 S HA -0.115 4.355 4.470 -0.000 0.000 0.225 307 S C 1.394 176.020 174.600 0.043 0.000 1.016 307 S CA 0.803 58.889 58.200 -0.190 0.000 0.943 307 S CB -0.306 62.563 63.200 -0.553 0.000 0.786 307 S HN 0.569 nan 8.310 nan 0.000 0.508 308 T N -1.766 112.779 114.554 -0.015 0.000 6.387 308 T HA -0.208 4.142 4.350 -0.000 0.000 0.290 308 T C -0.075 174.781 174.700 0.260 0.000 1.901 308 T CA 0.770 62.886 62.100 0.027 0.000 3.035 308 T CB -3.048 65.829 68.868 0.015 0.000 1.917 308 T HN 0.301 nan 8.240 nan 0.000 1.121 309 F N 2.335 122.322 119.950 0.061 0.000 2.496 309 F HA 0.509 5.036 4.527 -0.000 0.000 0.344 309 F C -1.458 174.510 175.800 0.280 0.000 1.155 309 F CA -2.194 55.904 58.000 0.163 0.000 1.302 309 F CB -0.252 38.865 39.000 0.194 0.000 1.159 309 F HN 0.006 nan 8.300 nan 0.000 0.595 310 P HA 0.069 nan 4.420 nan 0.000 0.266 310 P C -0.010 177.549 177.300 0.432 0.000 1.195 310 P CA 0.231 63.538 63.100 0.346 0.000 0.768 310 P CB 0.539 32.343 31.700 0.173 0.000 0.838 311 A N 3.914 126.975 122.820 0.401 0.000 1.978 311 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 311 A C 1.787 179.419 177.584 0.080 0.000 1.170 311 A CA 1.868 53.938 52.037 0.055 0.000 0.636 311 A CB -1.247 17.571 19.000 -0.304 0.000 0.810 311 A HN 0.727 nan 8.150 nan 0.000 0.448 312 N N -0.335 118.428 118.700 0.105 0.000 2.520 312 N HA -0.139 4.601 4.740 -0.000 0.000 0.185 312 N C 1.070 176.654 175.510 0.123 0.000 1.068 312 N CA 0.907 54.008 53.050 0.084 0.000 0.911 312 N CB -0.373 38.153 38.487 0.066 0.000 0.961 312 N HN 0.556 nan 8.380 nan 0.000 0.446 313 R N 0.077 120.693 120.500 0.193 0.000 2.546 313 R HA 0.299 4.638 4.340 -0.000 0.000 0.320 313 R C -0.693 175.793 176.300 0.310 0.000 1.021 313 R CA -0.103 56.144 56.100 0.244 0.000 1.088 313 R CB 1.048 31.505 30.300 0.263 0.000 1.278 313 R HN 0.018 nan 8.270 nan 0.000 0.557 314 V N 3.067 123.137 119.914 0.260 0.000 2.419 314 V HA 0.428 4.547 4.120 -0.000 0.000 0.287 314 V C -0.236 175.956 176.094 0.163 0.000 1.017 314 V CA -0.873 61.551 62.300 0.207 0.000 0.844 314 V CB 1.512 33.471 31.823 0.226 0.000 1.011 314 V HN 0.159 nan 8.190 nan 0.000 0.429 315 I N 1.454 122.094 120.570 0.117 0.000 2.934 315 I HA 1.061 5.231 4.170 -0.000 0.000 0.306 315 I C 0.266 176.419 176.117 0.061 0.000 1.110 315 I CA -0.772 60.594 61.300 0.110 0.000 1.019 315 I CB 2.506 40.562 38.000 0.094 0.000 1.227 315 I HN 0.560 nan 8.210 nan 0.000 0.434 316 G N 2.031 110.868 108.800 0.061 0.000 2.489 316 G HA2 0.516 4.476 3.960 -0.000 0.000 0.327 316 G HA3 0.516 4.476 3.960 -0.000 0.000 0.327 316 G C 0.562 175.491 174.900 0.048 0.000 1.189 316 G CA -0.933 44.191 45.100 0.040 0.000 0.962 316 G HN 0.967 nan 8.290 nan 0.000 0.486 317 I N -0.902 119.693 120.570 0.042 0.000 2.567 317 I HA 0.139 4.309 4.170 -0.000 0.000 0.257 317 I C 1.655 177.796 176.117 0.040 0.000 1.184 317 I CA 0.737 62.058 61.300 0.035 0.000 1.451 317 I CB -0.811 37.206 38.000 0.028 0.000 1.089 317 I HN 0.872 nan 8.210 nan 0.000 0.441 318 G N 1.176 110.000 108.800 0.041 0.000 2.634 318 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.309 318 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.309 318 G C 0.324 175.247 174.900 0.038 0.000 1.265 318 G CA 0.385 45.511 45.100 0.043 0.000 0.998 318 G HN 0.531 nan 8.290 nan 0.000 0.551 319 C N 0.741 120.071 119.300 0.050 0.000 2.647 319 C HA 0.381 4.841 4.460 -0.000 0.000 0.296 319 C C 1.999 177.038 174.990 0.082 0.000 1.403 319 C CA 0.240 59.289 59.018 0.051 0.000 1.781 319 C CB -1.322 26.446 27.740 0.046 0.000 2.464 319 C HN 0.738 nan 8.230 nan 0.000 0.559 320 N N 1.610 120.369 118.700 0.097 0.000 2.104 320 N HA -0.146 4.594 4.740 -0.000 0.000 0.190 320 N C 1.617 177.190 175.510 0.105 0.000 1.024 320 N CA 1.348 54.485 53.050 0.146 0.000 0.853 320 N CB -0.107 38.469 38.487 0.149 0.000 1.008 320 N HN 0.438 nan 8.380 nan 0.000 0.424 321 L N 0.932 122.188 121.223 0.055 0.000 1.976 321 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 321 L C 1.445 178.321 176.870 0.010 0.000 1.071 321 L CA 1.942 56.795 54.840 0.021 0.000 0.746 321 L CB -1.095 40.954 42.059 -0.017 0.000 0.890 321 L HN 0.170 nan 8.230 nan 0.000 0.432 322 D N -0.623 119.780 120.400 0.005 0.000 2.133 322 D HA -0.178 4.462 4.640 -0.000 0.000 0.195 322 D C 2.181 178.475 176.300 -0.011 0.000 0.997 322 D CA 1.737 55.734 54.000 -0.005 0.000 0.840 322 D CB -0.134 40.663 40.800 -0.005 0.000 0.947 322 D HN 0.408 nan 8.370 nan 0.000 0.452 323 S N 0.655 116.365 115.700 0.017 0.000 2.368 323 S HA -0.143 4.327 4.470 -0.000 0.000 0.225 323 S C 1.924 176.482 174.600 -0.069 0.000 1.030 323 S CA 0.826 59.015 58.200 -0.018 0.000 0.999 323 S CB -0.119 63.164 63.200 0.138 0.000 0.844 323 S HN 0.291 nan 8.310 nan 0.000 0.459 324 Q N 0.926 120.727 119.800 0.002 0.000 2.119 324 Q HA 0.001 4.341 4.340 -0.000 0.000 0.201 324 Q C 2.329 178.339 176.000 0.016 0.000 0.972 324 Q CA 1.020 56.826 55.803 0.005 0.000 0.847 324 Q CB -0.258 28.511 28.738 0.051 0.000 0.903 324 Q HN 0.520 nan 8.270 nan 0.000 0.433 325 R N 0.226 120.729 120.500 0.006 0.000 2.070 325 R HA -0.133 4.207 4.340 -0.000 0.000 0.233 325 R C 2.384 178.709 176.300 0.042 0.000 1.137 325 R CA 1.007 57.121 56.100 0.025 0.000 0.945 325 R CB -0.478 29.822 30.300 0.000 0.000 0.845 325 R HN 0.112 nan 8.270 nan 0.000 0.430 326 L N 1.511 122.716 121.223 -0.029 0.000 1.989 326 L HA -0.237 4.103 4.340 -0.000 0.000 0.211 326 L C 2.113 178.914 176.870 -0.116 0.000 1.071 326 L CA 1.839 56.631 54.840 -0.080 0.000 0.749 326 L CB -0.462 41.513 42.059 -0.140 0.000 0.890 326 L HN 0.192 nan 8.230 nan 0.000 0.431 327 Q N -1.943 117.754 119.800 -0.170 0.000 2.084 327 Q HA -0.270 4.070 4.340 -0.000 0.000 0.202 327 Q C 2.192 178.137 176.000 -0.091 0.000 0.978 327 Q CA 2.066 57.745 55.803 -0.207 0.000 0.844 327 Q CB -0.524 28.035 28.738 -0.299 0.000 0.898 327 Q HN 0.631 nan 8.270 nan 0.000 0.426 328 Y N 1.446 121.680 120.300 -0.111 0.000 2.097 328 Y HA -0.269 4.281 4.550 -0.000 0.000 0.282 328 Y C 1.997 177.866 175.900 -0.052 0.000 1.152 328 Y CA 1.635 59.696 58.100 -0.065 0.000 1.136 328 Y CB -0.257 38.179 38.460 -0.039 0.000 0.975 328 Y HN -0.008 nan 8.280 nan 0.000 0.498 329 I N -0.140 120.480 120.570 0.083 0.000 2.163 329 I HA -0.368 3.802 4.170 -0.000 0.000 0.243 329 I C 2.323 178.381 176.117 -0.097 0.000 1.085 329 I CA 1.838 63.144 61.300 0.010 0.000 1.347 329 I CB -0.452 37.582 38.000 0.057 0.000 1.044 329 I HN 0.268 nan 8.210 nan 0.000 0.408 330 I N 0.376 120.891 120.570 -0.091 0.000 2.202 330 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 330 I C 2.770 178.817 176.117 -0.117 0.000 1.091 330 I CA 2.031 63.281 61.300 -0.084 0.000 1.368 330 I CB -0.659 37.299 38.000 -0.070 0.000 1.058 330 I HN 0.413 nan 8.210 nan 0.000 0.410 331 T N -1.761 112.693 114.554 -0.168 0.000 2.851 331 T HA -0.039 4.311 4.350 -0.000 0.000 0.262 331 T C 1.535 176.104 174.700 -0.218 0.000 1.043 331 T CA 1.524 63.524 62.100 -0.166 0.000 1.140 331 T CB -0.412 68.360 68.868 -0.159 0.000 0.872 331 T HN 0.239 nan 8.240 nan 0.000 0.446 332 N N 0.420 118.890 118.700 -0.384 0.000 2.432 332 N HA 0.218 4.958 4.740 -0.000 0.000 0.174 332 N C 1.752 177.086 175.510 -0.293 0.000 1.037 332 N CA 0.437 53.226 53.050 -0.435 0.000 0.892 332 N CB 0.176 38.117 38.487 -0.910 0.000 1.049 332 N HN 0.224 nan 8.380 nan 0.000 0.442 333 V N 0.544 120.304 119.914 -0.257 0.000 2.492 333 V HA 0.075 4.195 4.120 -0.000 0.000 0.241 333 V C 1.690 177.739 176.094 -0.076 0.000 1.041 333 V CA 0.998 63.230 62.300 -0.113 0.000 1.057 333 V CB -0.325 31.470 31.823 -0.045 0.000 0.711 333 V HN 0.212 nan 8.190 nan 0.000 0.468 334 L N -0.214 120.964 121.223 -0.076 0.000 2.558 334 L HA 0.156 4.496 4.340 -0.000 0.000 0.225 334 L C 0.848 177.688 176.870 -0.050 0.000 1.128 334 L CA 0.171 54.983 54.840 -0.047 0.000 0.868 334 L CB -0.257 41.784 42.059 -0.031 0.000 1.006 334 L HN 0.283 nan 8.230 nan 0.000 0.454 335 K N -0.585 119.771 120.400 -0.073 0.000 3.129 335 K HA -0.181 4.139 4.320 -0.000 0.000 0.273 335 K C 0.321 176.894 176.600 -0.045 0.000 1.123 335 K CA 0.930 57.180 56.287 -0.063 0.000 0.800 335 K CB -2.214 30.258 32.500 -0.046 0.000 1.238 335 K HN 0.358 nan 8.250 nan 0.000 0.492 336 A N 1.313 124.108 122.820 -0.043 0.000 3.016 336 A HA 0.236 4.555 4.320 -0.000 0.000 0.303 336 A C 1.472 179.038 177.584 -0.029 0.000 1.507 336 A CA -0.425 51.599 52.037 -0.021 0.000 1.196 336 A CB 0.070 19.072 19.000 0.004 0.000 1.169 336 A HN 0.314 nan 8.150 nan 0.000 0.544 337 Q N 0.048 119.828 119.800 -0.034 0.000 2.291 337 Q HA -0.121 4.219 4.340 -0.000 0.000 0.206 337 Q C 1.274 177.259 176.000 -0.024 0.000 0.976 337 Q CA 1.987 57.766 55.803 -0.040 0.000 0.875 337 Q CB 0.012 28.729 28.738 -0.036 0.000 0.927 337 Q HN 0.750 nan 8.270 nan 0.000 0.450 338 T N -0.561 113.991 114.554 -0.004 0.000 3.004 338 T HA 0.012 4.362 4.350 -0.000 0.000 0.243 338 T C 2.093 176.815 174.700 0.037 0.000 1.020 338 T CA 0.599 62.707 62.100 0.014 0.000 1.145 338 T CB -0.011 68.871 68.868 0.023 0.000 0.876 338 T HN 0.096 nan 8.240 nan 0.000 0.449 339 S N 1.547 117.286 115.700 0.064 0.000 2.374 339 S HA -0.091 4.379 4.470 -0.000 0.000 0.227 339 S C 2.396 177.081 174.600 0.143 0.000 1.037 339 S CA 1.322 59.619 58.200 0.162 0.000 1.024 339 S CB -0.916 62.384 63.200 0.166 0.000 0.861 339 S HN 0.637 nan 8.310 nan 0.000 0.456 340 G N 1.263 110.072 108.800 0.015 0.000 2.501 340 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.220 340 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.220 340 G C 1.245 175.999 174.900 -0.244 0.000 1.114 340 G CA 0.502 45.531 45.100 -0.119 0.000 0.757 340 G HN 0.469 nan 8.290 nan 0.000 0.559 341 K N 0.051 120.350 120.400 -0.168 0.000 2.459 341 K HA 0.083 4.402 4.320 -0.000 0.000 0.193 341 K C 1.341 177.764 176.600 -0.294 0.000 1.030 341 K CA 0.436 56.591 56.287 -0.220 0.000 1.026 341 K CB 0.275 32.734 32.500 -0.069 0.000 0.809 341 K HN 0.347 nan 8.250 nan 0.000 0.504 342 E N 0.659 120.717 120.200 -0.236 0.000 2.548 342 E HA 0.059 4.409 4.350 -0.000 0.000 0.206 342 E C -0.762 175.552 176.600 -0.476 0.000 1.005 342 E CA -0.114 56.233 56.400 -0.088 0.000 0.951 342 E CB 1.270 31.120 29.700 0.251 0.000 1.035 342 E HN -0.093 nan 8.360 nan 0.000 0.470 343 V N 0.609 119.852 119.914 -1.118 0.000 2.555 343 V HA 0.473 4.593 4.120 -0.000 0.000 0.302 343 V C -1.797 173.550 176.094 -1.245 0.000 1.038 343 V CA -0.568 60.877 62.300 -1.424 0.000 0.887 343 V CB 1.012 31.730 31.823 -1.841 0.000 0.991 343 V HN 0.144 nan 8.190 nan 0.000 0.434 344 W N 3.655 124.709 121.300 -0.409 0.000 3.022 344 W HA 0.683 5.343 4.660 -0.000 0.000 0.335 344 W C -0.760 175.655 176.519 -0.174 0.000 1.133 344 W CA -0.878 56.337 57.345 -0.217 0.000 1.219 344 W CB 2.088 31.468 29.460 -0.134 0.000 1.409 344 W HN 0.397 nan 8.180 nan 0.000 0.507 345 V N 5.108 125.083 119.914 0.102 0.000 2.432 345 V HA 0.519 4.639 4.120 -0.000 0.000 0.275 345 V C 0.256 176.401 176.094 0.085 0.000 1.043 345 V CA -0.669 61.663 62.300 0.054 0.000 0.925 345 V CB 0.230 32.065 31.823 0.020 0.000 0.985 345 V HN 0.495 nan 8.190 nan 0.000 0.466 346 I N 1.503 122.095 120.570 0.038 0.000 3.239 346 I HA 1.070 5.240 4.170 -0.000 0.000 0.314 346 I C 0.527 176.621 176.117 -0.037 0.000 1.126 346 I CA -0.321 60.981 61.300 0.004 0.000 0.973 346 I CB 2.122 40.113 38.000 -0.014 0.000 1.252 346 I HN 0.907 nan 8.210 nan 0.000 0.463 347 G N 2.104 110.868 108.800 -0.060 0.000 2.481 347 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.230 347 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.230 347 G C -0.560 174.325 174.900 -0.024 0.000 1.210 347 G CA 0.321 45.380 45.100 -0.069 0.000 0.936 347 G HN 1.145 nan 8.290 nan 0.000 0.583 348 E N 0.639 120.825 120.200 -0.022 0.000 2.200 348 E HA 0.421 4.771 4.350 -0.000 0.000 0.283 348 E C 0.345 176.943 176.600 -0.004 0.000 1.015 348 E CA -0.496 55.901 56.400 -0.004 0.000 0.819 348 E CB 0.619 30.314 29.700 -0.008 0.000 1.081 348 E HN 0.457 nan 8.360 nan 0.000 0.397 349 Q N 2.460 122.262 119.800 0.004 0.000 2.337 349 Q HA 0.335 4.675 4.340 -0.000 0.000 0.270 349 Q C -0.414 175.580 176.000 -0.009 0.000 1.002 349 Q CA 0.650 56.453 55.803 -0.000 0.000 0.888 349 Q CB 1.209 29.950 28.738 0.004 0.000 1.222 349 Q HN 0.812 nan 8.270 nan 0.000 0.400 350 G N 2.720 111.511 108.800 -0.015 0.000 2.320 350 G HA2 0.034 3.994 3.960 -0.000 0.000 0.296 350 G HA3 0.034 3.994 3.960 -0.000 0.000 0.296 350 G C -0.270 174.617 174.900 -0.021 0.000 1.306 350 G CA -0.477 44.611 45.100 -0.022 0.000 0.836 350 G HN 0.565 nan 8.290 nan 0.000 0.517 351 E N -0.670 119.516 120.200 -0.023 0.000 2.204 351 E HA -0.063 4.287 4.350 -0.000 0.000 0.194 351 E C 0.144 176.735 176.600 -0.015 0.000 0.989 351 E CA 0.717 57.105 56.400 -0.020 0.000 0.824 351 E CB 0.157 29.845 29.700 -0.020 0.000 0.756 351 E HN 0.350 nan 8.360 nan 0.000 0.477 352 D N 1.638 122.029 120.400 -0.016 0.000 2.358 352 D HA -0.007 4.633 4.640 -0.000 0.000 0.258 352 D C -0.705 175.589 176.300 -0.011 0.000 1.223 352 D CA 0.003 53.996 54.000 -0.012 0.000 0.886 352 D CB 0.472 41.264 40.800 -0.013 0.000 1.120 352 D HN -0.285 nan 8.370 nan 0.000 0.482 353 K N 3.634 124.030 120.400 -0.007 0.000 2.267 353 K HA 0.249 4.569 4.320 -0.000 0.000 0.282 353 K C -0.658 175.941 176.600 -0.001 0.000 1.078 353 K CA -0.764 55.519 56.287 -0.007 0.000 0.903 353 K CB 1.245 33.739 32.500 -0.009 0.000 1.111 353 K HN 0.188 nan 8.250 nan 0.000 0.475 354 V N 5.490 125.400 119.914 -0.006 0.000 2.408 354 V HA 0.232 4.352 4.120 -0.000 0.000 0.267 354 V C 0.500 176.600 176.094 0.010 0.000 1.047 354 V CA -0.575 61.724 62.300 -0.002 0.000 0.937 354 V CB 0.353 32.159 31.823 -0.029 0.000 0.999 354 V HN 0.499 nan 8.190 nan 0.000 0.472 355 L N 4.451 125.693 121.223 0.032 0.000 2.334 355 L HA 0.768 5.108 4.340 -0.000 0.000 0.275 355 L C 0.144 177.070 176.870 0.092 0.000 1.036 355 L CA -0.117 54.738 54.840 0.025 0.000 0.807 355 L CB 1.961 44.031 42.059 0.017 0.000 1.231 355 L HN 0.653 nan 8.230 nan 0.000 0.438 356 T N 0.206 114.803 114.554 0.071 0.000 2.868 356 T HA 0.568 4.918 4.350 -0.000 0.000 0.306 356 T C -2.186 172.611 174.700 0.163 0.000 1.224 356 T CA -0.378 61.849 62.100 0.212 0.000 1.012 356 T CB 1.132 70.139 68.868 0.232 0.000 1.221 356 T HN 0.408 nan 8.240 nan 0.000 0.499 357 W N 2.657 124.076 121.300 0.198 0.000 2.600 357 W HA 0.602 5.262 4.660 -0.000 0.000 0.325 357 W C 0.581 177.239 176.519 0.232 0.000 1.034 357 W CA -0.553 56.912 57.345 0.200 0.000 1.226 357 W CB 1.646 31.171 29.460 0.109 0.000 1.379 357 W HN 0.792 nan 8.180 nan 0.000 0.466 358 S N 1.239 117.241 115.700 0.502 0.000 2.681 358 S HA 0.826 5.296 4.470 -0.000 0.000 0.270 358 S C 0.350 175.137 174.600 0.311 0.000 1.209 358 S CA -0.221 58.199 58.200 0.367 0.000 0.988 358 S CB 1.533 64.981 63.200 0.414 0.000 1.006 358 S HN 0.815 nan 8.310 nan 0.000 0.558 359 G N 0.251 109.177 108.800 0.210 0.000 4.988 359 G HA2 0.235 4.195 3.960 -0.000 0.000 0.227 359 G HA3 0.235 4.195 3.960 -0.000 0.000 0.227 359 G C 0.579 175.551 174.900 0.121 0.000 0.955 359 G CA -0.260 44.936 45.100 0.160 0.000 0.784 359 G HN 0.659 nan 8.290 nan 0.000 0.537 360 Q N -0.451 119.430 119.800 0.135 0.000 2.389 360 Q HA 0.131 4.471 4.340 -0.000 0.000 0.204 360 Q C 0.791 176.840 176.000 0.083 0.000 0.944 360 Q CA 1.089 56.952 55.803 0.099 0.000 0.908 360 Q CB 0.464 29.266 28.738 0.107 0.000 1.002 360 Q HN 0.556 nan 8.270 nan 0.000 0.493 361 E N -0.471 119.782 120.200 0.089 0.000 2.505 361 E HA 0.224 4.574 4.350 -0.000 0.000 0.212 361 E C -0.571 176.065 176.600 0.059 0.000 0.825 361 E CA -0.020 56.420 56.400 0.068 0.000 1.333 361 E CB 1.194 30.934 29.700 0.067 0.000 1.319 361 E HN 0.248 nan 8.360 nan 0.000 0.658 362 E N 0.368 120.611 120.200 0.072 0.000 2.378 362 E HA 0.227 4.577 4.350 -0.000 0.000 0.283 362 E C -1.505 175.131 176.600 0.060 0.000 0.979 362 E CA -0.429 56.005 56.400 0.057 0.000 0.795 362 E CB 2.467 32.201 29.700 0.057 0.000 1.221 362 E HN -0.174 nan 8.360 nan 0.000 0.428 363 V N 2.955 122.889 119.914 0.033 0.000 2.555 363 V HA 0.218 4.338 4.120 -0.000 0.000 0.286 363 V C -0.229 175.858 176.094 -0.012 0.000 1.044 363 V CA -0.189 62.120 62.300 0.014 0.000 1.026 363 V CB 1.223 33.048 31.823 0.002 0.000 0.981 363 V HN 0.389 nan 8.190 nan 0.000 0.480 364 V N 4.406 124.286 119.914 -0.056 0.000 2.407 364 V HA 0.328 4.448 4.120 -0.000 0.000 0.291 364 V C 0.281 176.255 176.094 -0.200 0.000 1.018 364 V CA -0.501 61.712 62.300 -0.144 0.000 0.842 364 V CB 1.774 33.441 31.823 -0.260 0.000 0.996 364 V HN 0.908 nan 8.190 nan 0.000 0.426 365 S N 1.933 117.544 115.700 -0.149 0.000 2.573 365 S HA 0.032 4.502 4.470 -0.000 0.000 0.277 365 S C 1.270 175.768 174.600 -0.169 0.000 1.346 365 S CA 0.055 58.185 58.200 -0.117 0.000 1.034 365 S CB 0.411 63.568 63.200 -0.071 0.000 0.879 365 S HN 0.966 nan 8.310 nan 0.000 0.528 366 H N 2.578 121.533 119.070 -0.191 0.000 2.352 366 H HA -0.147 4.409 4.556 -0.000 0.000 0.299 366 H C 2.186 177.412 175.328 -0.170 0.000 1.097 366 H CA 2.631 58.558 56.048 -0.201 0.000 1.311 366 H CB -0.548 29.140 29.762 -0.125 0.000 1.377 366 H HN 0.749 nan 8.280 nan 0.000 0.504 367 T N -2.567 111.917 114.554 -0.117 0.000 2.720 367 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 367 T C 2.305 176.897 174.700 -0.180 0.000 1.037 367 T CA 1.626 63.643 62.100 -0.139 0.000 1.144 367 T CB -0.730 68.107 68.868 -0.051 0.000 0.864 367 T HN 0.281 nan 8.240 nan 0.000 0.444 368 S N 1.572 117.166 115.700 -0.177 0.000 2.368 368 S HA -0.091 4.379 4.470 -0.000 0.000 0.224 368 S C 2.319 176.786 174.600 -0.221 0.000 1.029 368 S CA 1.016 59.118 58.200 -0.162 0.000 0.988 368 S CB -0.417 62.700 63.200 -0.139 0.000 0.838 368 S HN 0.609 nan 8.310 nan 0.000 0.462 369 Q N 0.513 120.053 119.800 -0.433 0.000 2.030 369 Q HA -0.121 4.219 4.340 -0.000 0.000 0.204 369 Q C 2.320 178.211 176.000 -0.182 0.000 0.986 369 Q CA 1.608 57.044 55.803 -0.612 0.000 0.843 369 Q CB -0.493 27.609 28.738 -1.060 0.000 0.904 369 Q HN 0.364 nan 8.270 nan 0.000 0.420 370 V N 1.451 121.182 119.914 -0.305 0.000 2.295 370 V HA -0.326 3.794 4.120 -0.000 0.000 0.246 370 V C 2.393 178.445 176.094 -0.070 0.000 1.049 370 V CA 2.309 64.493 62.300 -0.193 0.000 1.024 370 V CB -0.787 30.848 31.823 -0.313 0.000 0.648 370 V HN 0.509 nan 8.190 nan 0.000 0.447 371 Q N 0.295 120.050 119.800 -0.075 0.000 2.083 371 Q HA -0.107 4.233 4.340 -0.000 0.000 0.198 371 Q C 1.963 177.966 176.000 0.006 0.000 0.969 371 Q CA 1.907 57.692 55.803 -0.031 0.000 0.838 371 Q CB -0.727 27.989 28.738 -0.037 0.000 0.900 371 Q HN 0.514 nan 8.270 nan 0.000 0.436 372 L N 1.211 122.452 121.223 0.030 0.000 2.093 372 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 372 L C 2.658 179.584 176.870 0.093 0.000 1.085 372 L CA 1.446 56.330 54.840 0.072 0.000 0.755 372 L CB -0.579 41.560 42.059 0.134 0.000 0.904 372 L HN 0.507 nan 8.230 nan 0.000 0.435 373 S N -0.864 114.922 115.700 0.144 0.000 2.395 373 S HA -0.084 4.386 4.470 -0.000 0.000 0.225 373 S C 1.757 176.392 174.600 0.057 0.000 1.027 373 S CA 0.728 59.000 58.200 0.119 0.000 0.965 373 S CB -0.380 62.944 63.200 0.208 0.000 0.812 373 S HN 0.347 nan 8.310 nan 0.000 0.482 374 N N 2.282 121.009 118.700 0.044 0.000 2.084 374 N HA -0.004 4.736 4.740 -0.000 0.000 0.190 374 N C 1.906 177.427 175.510 0.018 0.000 1.030 374 N CA 1.455 54.519 53.050 0.024 0.000 0.849 374 N CB -0.488 38.007 38.487 0.013 0.000 1.012 374 N HN 0.510 nan 8.380 nan 0.000 0.423 375 R N 0.599 121.109 120.500 0.016 0.000 2.091 375 R HA -0.005 4.335 4.340 -0.000 0.000 0.238 375 R C 2.188 178.496 176.300 0.012 0.000 1.136 375 R CA 1.460 57.567 56.100 0.011 0.000 0.959 375 R CB -0.345 29.960 30.300 0.008 0.000 0.856 375 R HN 0.213 nan 8.270 nan 0.000 0.437 376 A N 0.778 123.606 122.820 0.013 0.000 1.897 376 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 376 A C 2.097 179.686 177.584 0.008 0.000 1.181 376 A CA 1.064 53.106 52.037 0.008 0.000 0.620 376 A CB -0.252 18.746 19.000 -0.004 0.000 0.821 376 A HN 0.095 nan 8.150 nan 0.000 0.443 377 M N -0.086 119.519 119.600 0.008 0.000 2.149 377 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 377 M C 1.770 178.076 176.300 0.010 0.000 1.064 377 M CA 1.393 56.698 55.300 0.007 0.000 1.102 377 M CB -1.511 31.096 32.600 0.010 0.000 1.369 377 M HN 0.531 nan 8.290 nan 0.000 0.408 378 E N 0.022 120.229 120.200 0.012 0.000 2.209 378 E HA -0.155 4.195 4.350 -0.000 0.000 0.196 378 E C 1.766 178.375 176.600 0.015 0.000 0.993 378 E CA 0.866 57.273 56.400 0.012 0.000 0.819 378 E CB -0.093 29.614 29.700 0.012 0.000 0.745 378 E HN 0.486 nan 8.360 nan 0.000 0.477 379 L N 0.160 121.394 121.223 0.018 0.000 2.640 379 L HA 0.175 4.515 4.340 -0.000 0.000 0.230 379 L C 0.924 177.810 176.870 0.026 0.000 1.123 379 L CA -0.077 54.777 54.840 0.024 0.000 0.900 379 L CB 0.621 42.699 42.059 0.031 0.000 1.146 379 L HN 0.065 nan 8.230 nan 0.000 0.484 380 L N 0.150 121.384 121.223 0.017 0.000 2.825 380 L HA 0.284 4.624 4.340 -0.000 0.000 0.236 380 L C 0.956 177.831 176.870 0.007 0.000 1.301 380 L CA -0.056 54.791 54.840 0.012 0.000 0.977 380 L CB 0.242 42.303 42.059 0.005 0.000 1.300 380 L HN 0.151 nan 8.230 nan 0.000 0.486 381 R N -0.344 120.162 120.500 0.010 0.000 2.005 381 R HA 0.039 4.379 4.340 -0.000 0.000 0.213 381 R C 1.814 178.116 176.300 0.004 0.000 1.308 381 R CA 1.352 57.456 56.100 0.007 0.000 1.022 381 R CB -0.037 30.269 30.300 0.010 0.000 0.883 381 R HN 0.510 nan 8.270 nan 0.000 0.470 382 V N -0.214 119.705 119.914 0.008 0.000 3.306 382 V HA 0.140 4.260 4.120 -0.000 0.000 0.264 382 V C 0.330 176.425 176.094 0.002 0.000 1.149 382 V CA 0.323 62.626 62.300 0.006 0.000 1.143 382 V CB -0.666 31.165 31.823 0.013 0.000 0.767 382 V HN 0.125 nan 8.190 nan 0.000 0.476 383 K N 1.920 122.322 120.400 0.003 0.000 2.511 383 K HA 0.201 4.521 4.320 -0.000 0.000 0.277 383 K C 0.746 177.325 176.600 -0.036 0.000 1.025 383 K CA 0.796 57.079 56.287 -0.007 0.000 1.112 383 K CB 0.265 32.762 32.500 -0.004 0.000 0.859 383 K HN 0.642 nan 8.250 nan 0.000 0.485 384 G N 1.581 110.341 108.800 -0.067 0.000 3.008 384 G HA2 0.159 4.119 3.960 -0.000 0.000 0.181 384 G HA3 0.159 4.119 3.960 -0.000 0.000 0.181 384 G C -0.484 174.327 174.900 -0.149 0.000 1.309 384 G CA -0.297 44.747 45.100 -0.092 0.000 1.009 384 G HN 0.499 nan 8.290 nan 0.000 0.584 385 Q N 0.672 120.376 119.800 -0.161 0.000 2.233 385 Q HA 0.218 4.558 4.340 -0.000 0.000 0.340 385 Q C 0.034 175.880 176.000 -0.257 0.000 0.899 385 Q CA -0.393 55.299 55.803 -0.185 0.000 1.139 385 Q CB 0.903 29.576 28.738 -0.108 0.000 1.273 385 Q HN 0.338 nan 8.270 nan 0.000 0.431 386 R N 0.191 120.435 120.500 -0.426 0.000 2.734 386 R HA 0.106 4.446 4.340 -0.000 0.000 0.266 386 R C 1.226 177.157 176.300 -0.616 0.000 1.044 386 R CA 0.058 55.815 56.100 -0.571 0.000 1.128 386 R CB 0.478 30.202 30.300 -0.960 0.000 1.010 386 R HN 0.139 nan 8.270 nan 0.000 0.461 387 S N 2.054 117.524 115.700 -0.382 0.000 2.372 387 S HA -0.166 4.304 4.470 -0.000 0.000 0.227 387 S C 1.793 176.304 174.600 -0.148 0.000 1.044 387 S CA 1.833 59.929 58.200 -0.173 0.000 1.050 387 S CB -0.150 63.053 63.200 0.005 0.000 0.901 387 S HN 0.766 nan 8.310 nan 0.000 0.447 388 W N 1.109 122.405 121.300 -0.005 0.000 2.402 388 W HA 0.102 4.762 4.660 0.000 0.000 0.286 388 W C 1.974 178.488 176.519 -0.008 0.000 1.221 388 W CA 0.762 58.101 57.345 -0.009 0.000 1.257 388 W CB -1.516 27.934 29.460 -0.015 0.000 1.120 388 W HN 0.189 nan 8.180 nan 0.000 0.551 389 S N 1.735 117.172 115.700 -0.438 0.000 2.355 389 S HA -0.143 4.327 4.470 -0.000 0.000 0.222 389 S C 2.134 176.647 174.600 -0.145 0.000 1.031 389 S CA 1.853 59.876 58.200 -0.295 0.000 0.993 389 S CB -0.742 62.120 63.200 -0.563 0.000 0.859 389 S HN 0.103 nan 8.310 nan 0.000 0.453 390 V N 1.893 121.702 119.914 -0.176 0.000 2.343 390 V HA -0.131 3.989 4.120 -0.000 0.000 0.247 390 V C 2.663 178.743 176.094 -0.023 0.000 1.051 390 V CA 1.841 64.092 62.300 -0.082 0.000 1.036 390 V CB -1.624 30.152 31.823 -0.078 0.000 0.654 390 V HN 0.583 nan 8.190 nan 0.000 0.451 391 G N 0.126 108.925 108.800 -0.002 0.000 2.476 391 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 391 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 391 G C 1.585 176.512 174.900 0.044 0.000 1.164 391 G CA 1.258 46.380 45.100 0.037 0.000 0.768 391 G HN 0.485 nan 8.290 nan 0.000 0.560 392 L N 0.388 121.647 121.223 0.059 0.000 2.093 392 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 392 L C 3.093 179.987 176.870 0.041 0.000 1.085 392 L CA 1.154 56.029 54.840 0.059 0.000 0.755 392 L CB -0.431 41.676 42.059 0.081 0.000 0.904 392 L HN 0.333 nan 8.230 nan 0.000 0.435 393 S N -0.284 115.432 115.700 0.027 0.000 2.359 393 S HA -0.169 4.301 4.470 -0.000 0.000 0.224 393 S C 2.035 176.646 174.600 0.018 0.000 1.035 393 S CA 1.443 59.661 58.200 0.030 0.000 1.018 393 S CB -0.175 63.034 63.200 0.016 0.000 0.876 393 S HN 0.167 nan 8.310 nan 0.000 0.448 394 V N 2.255 122.175 119.914 0.011 0.000 2.255 394 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 394 V C 2.868 178.962 176.094 -0.001 0.000 1.051 394 V CA 1.968 64.269 62.300 0.002 0.000 1.018 394 V CB -1.429 30.401 31.823 0.011 0.000 0.641 394 V HN 0.633 nan 8.190 nan 0.000 0.445 395 A N 0.078 122.908 122.820 0.016 0.000 1.917 395 A HA -0.347 3.973 4.320 -0.000 0.000 0.219 395 A C 2.032 179.629 177.584 0.022 0.000 1.182 395 A CA 2.469 54.520 52.037 0.022 0.000 0.633 395 A CB -0.778 18.243 19.000 0.035 0.000 0.819 395 A HN 0.680 nan 8.150 nan 0.000 0.448 396 D N -0.825 119.594 120.400 0.032 0.000 2.084 396 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 396 D C 1.994 178.293 176.300 -0.002 0.000 0.990 396 D CA 1.921 55.961 54.000 0.067 0.000 0.826 396 D CB -0.250 40.621 40.800 0.118 0.000 0.971 396 D HN 0.460 nan 8.370 nan 0.000 0.453 397 M N -0.387 119.125 119.600 -0.146 0.000 2.086 397 M HA -0.138 4.342 4.480 -0.000 0.000 0.261 397 M C 2.352 178.560 176.300 -0.153 0.000 1.067 397 M CA 0.902 55.988 55.300 -0.358 0.000 1.116 397 M CB -0.196 32.221 32.600 -0.305 0.000 1.348 397 M HN -0.008 nan 8.290 nan 0.000 0.407 398 V N 0.710 120.585 119.914 -0.064 0.000 2.324 398 V HA -0.319 3.801 4.120 -0.000 0.000 0.250 398 V C 2.056 178.151 176.094 0.003 0.000 1.060 398 V CA 2.253 64.542 62.300 -0.017 0.000 1.042 398 V CB -0.754 31.068 31.823 -0.001 0.000 0.650 398 V HN 0.489 nan 8.190 nan 0.000 0.450 399 D N -0.124 120.285 120.400 0.014 0.000 2.117 399 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 399 D C 2.332 178.665 176.300 0.054 0.000 0.987 399 D CA 1.770 55.794 54.000 0.040 0.000 0.829 399 D CB -0.068 40.766 40.800 0.056 0.000 0.961 399 D HN 0.430 nan 8.370 nan 0.000 0.460 400 S N -0.415 115.324 115.700 0.066 0.000 2.368 400 S HA -0.075 4.395 4.470 -0.000 0.000 0.224 400 S C 2.183 176.821 174.600 0.064 0.000 1.029 400 S CA 0.650 58.913 58.200 0.106 0.000 0.988 400 S CB -0.114 63.223 63.200 0.227 0.000 0.838 400 S HN 0.334 nan 8.310 nan 0.000 0.462 401 I N 1.671 122.259 120.570 0.029 0.000 2.133 401 I HA -0.152 4.018 4.170 -0.000 0.000 0.238 401 I C 2.457 178.599 176.117 0.041 0.000 1.074 401 I CA 1.245 62.566 61.300 0.035 0.000 1.342 401 I CB -0.652 37.365 38.000 0.028 0.000 1.053 401 I HN 0.249 nan 8.210 nan 0.000 0.404 402 V N -1.412 118.525 119.914 0.038 0.000 2.809 402 V HA -0.047 4.073 4.120 -0.000 0.000 0.256 402 V C 1.383 177.500 176.094 0.037 0.000 1.080 402 V CA 1.631 63.954 62.300 0.039 0.000 1.102 402 V CB -0.762 31.082 31.823 0.035 0.000 0.705 402 V HN 0.414 nan 8.190 nan 0.000 0.475 403 N N 0.874 119.598 118.700 0.040 0.000 2.203 403 N HA 0.109 4.848 4.740 -0.000 0.000 0.207 403 N C 0.476 176.011 175.510 0.041 0.000 1.130 403 N CA 0.510 53.583 53.050 0.039 0.000 0.861 403 N CB -0.194 38.318 38.487 0.041 0.000 1.005 403 N HN 0.633 nan 8.380 nan 0.000 0.507 404 N N 1.283 120.009 118.700 0.044 0.000 2.725 404 N HA -0.182 4.558 4.740 -0.000 0.000 0.251 404 N C 0.505 176.044 175.510 0.049 0.000 1.031 404 N CA 0.422 53.498 53.050 0.043 0.000 0.720 404 N CB -0.766 37.741 38.487 0.033 0.000 0.930 404 N HN 0.294 nan 8.380 nan 0.000 0.543 405 K N 0.662 121.100 120.400 0.063 0.000 2.288 405 K HA -0.028 4.292 4.320 -0.000 0.000 0.201 405 K C 0.236 176.875 176.600 0.066 0.000 1.048 405 K CA 0.545 56.873 56.287 0.069 0.000 0.956 405 K CB 0.061 32.617 32.500 0.092 0.000 0.746 405 K HN 0.259 nan 8.250 nan 0.000 0.461 406 K N 1.282 121.723 120.400 0.068 0.000 3.148 406 K HA -0.198 4.122 4.320 -0.000 0.000 0.267 406 K C -0.431 176.206 176.600 0.062 0.000 0.996 406 K CA 0.768 57.089 56.287 0.058 0.000 0.737 406 K CB -1.481 31.042 32.500 0.039 0.000 1.308 406 K HN 0.317 nan 8.250 nan 0.000 0.470 407 K N 0.440 120.897 120.400 0.094 0.000 2.138 407 K HA 0.363 4.683 4.320 -0.000 0.000 0.263 407 K C -0.094 176.532 176.600 0.043 0.000 0.965 407 K CA -0.697 55.627 56.287 0.062 0.000 0.868 407 K CB 1.308 33.856 32.500 0.080 0.000 1.083 407 K HN -0.037 nan 8.250 nan 0.000 0.443 408 V N 5.234 125.125 119.914 -0.038 0.000 2.488 408 V HA 0.167 4.287 4.120 -0.000 0.000 0.277 408 V C -0.133 175.857 176.094 -0.173 0.000 1.046 408 V CA -0.122 62.118 62.300 -0.099 0.000 0.986 408 V CB 0.517 32.249 31.823 -0.150 0.000 0.989 408 V HN 0.738 nan 8.190 nan 0.000 0.475 409 H N 2.239 121.284 119.070 -0.041 0.000 2.717 409 H HA 0.313 4.869 4.556 -0.000 0.000 0.366 409 H C -0.395 174.888 175.328 -0.075 0.000 1.132 409 H CA -0.584 55.500 56.048 0.059 0.000 1.180 409 H CB 2.196 32.001 29.762 0.070 0.000 1.678 409 H HN 0.538 nan 8.280 nan 0.000 0.537 410 S N 2.487 118.281 115.700 0.156 0.000 2.405 410 S HA 0.299 4.769 4.470 -0.000 0.000 0.291 410 S C 0.013 174.663 174.600 0.085 0.000 1.137 410 S CA -0.695 57.541 58.200 0.059 0.000 1.061 410 S CB -0.990 62.318 63.200 0.179 0.000 1.001 410 S HN 0.437 nan 8.310 nan 0.000 0.507 411 V N 2.789 122.722 119.914 0.033 0.000 3.001 411 V HA 0.699 4.819 4.120 -0.000 0.000 0.314 411 V C 0.005 176.124 176.094 0.041 0.000 1.099 411 V CA -1.059 61.267 62.300 0.045 0.000 0.989 411 V CB 1.641 33.488 31.823 0.040 0.000 1.040 411 V HN 0.620 nan 8.190 nan 0.000 0.434 412 S N 2.252 117.995 115.700 0.072 0.000 2.481 412 S HA 0.650 5.120 4.470 -0.000 0.000 0.282 412 S C 0.208 174.930 174.600 0.204 0.000 1.243 412 S CA 0.319 58.594 58.200 0.125 0.000 1.078 412 S CB 0.121 63.402 63.200 0.136 0.000 0.916 412 S HN 1.557 nan 8.310 nan 0.000 0.495 413 A N 2.968 125.868 122.820 0.134 0.000 2.454 413 A HA 0.690 5.010 4.320 -0.000 0.000 0.302 413 A C -0.573 176.819 177.584 -0.321 0.000 1.079 413 A CA -0.931 51.130 52.037 0.039 0.000 0.731 413 A CB 0.737 19.693 19.000 -0.074 0.000 1.299 413 A HN 0.670 nan 8.150 nan 0.000 0.413 414 L N 1.830 122.537 121.223 -0.860 0.000 2.660 414 L HA 0.329 4.669 4.340 -0.000 0.000 0.272 414 L C 1.124 177.740 176.870 -0.423 0.000 1.194 414 L CA 1.350 55.444 54.840 -1.244 0.000 0.945 414 L CB 0.497 41.796 42.059 -1.266 0.000 1.212 414 L HN 0.868 nan 8.230 nan 0.000 0.490 415 A N 4.810 127.464 122.820 -0.277 0.000 2.308 415 A HA 0.079 4.399 4.320 -0.000 0.000 0.217 415 A C 1.095 178.751 177.584 0.119 0.000 1.216 415 A CA -0.208 51.862 52.037 0.055 0.000 0.864 415 A CB -0.338 18.682 19.000 0.034 0.000 0.902 415 A HN 0.739 nan 8.150 nan 0.000 0.499 416 K N 0.321 120.688 120.400 -0.055 0.000 2.491 416 K HA 0.222 4.542 4.320 -0.000 0.000 0.279 416 K C 1.169 177.630 176.600 -0.231 0.000 1.026 416 K CA 1.111 57.338 56.287 -0.099 0.000 1.070 416 K CB -0.236 32.204 32.500 -0.100 0.000 0.887 416 K HN 0.769 nan 8.250 nan 0.000 0.481 417 G N 2.938 111.584 108.800 -0.257 0.000 2.176 417 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.253 417 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.253 417 G C -0.831 173.689 174.900 -0.633 0.000 0.979 417 G CA 0.272 45.105 45.100 -0.445 0.000 0.641 417 G HN 0.567 nan 8.290 nan 0.000 0.530 418 Y N -1.075 119.197 120.300 -0.046 0.000 2.393 418 Y HA 0.561 5.111 4.550 -0.000 0.000 0.341 418 Y C 0.881 176.820 175.900 0.065 0.000 0.988 418 Y CA -1.317 56.748 58.100 -0.057 0.000 1.078 418 Y CB 1.107 39.568 38.460 0.001 0.000 1.203 418 Y HN 0.267 nan 8.280 nan 0.000 0.453 419 Y N 1.008 121.367 120.300 0.099 0.000 3.589 419 Y HA -0.315 4.235 4.550 -0.000 0.000 0.218 419 Y C 0.360 176.269 175.900 0.014 0.000 1.234 419 Y CA 0.895 59.025 58.100 0.049 0.000 1.576 419 Y CB -2.217 36.274 38.460 0.052 0.000 1.487 419 Y HN 0.797 nan 8.280 nan 0.000 0.616 420 D N -1.508 118.929 120.400 0.063 0.000 2.882 420 D HA -0.235 4.405 4.640 -0.000 0.000 0.229 420 D C -0.030 176.286 176.300 0.026 0.000 1.167 420 D CA 1.428 55.442 54.000 0.023 0.000 0.759 420 D CB -0.910 39.906 40.800 0.026 0.000 1.088 420 D HN 0.588 nan 8.370 nan 0.000 0.425 421 I N 0.135 120.733 120.570 0.046 0.000 2.441 421 I HA 0.145 4.315 4.170 -0.000 0.000 0.287 421 I C 1.226 177.324 176.117 -0.031 0.000 1.049 421 I CA 0.178 61.488 61.300 0.017 0.000 1.381 421 I CB 0.880 38.910 38.000 0.049 0.000 1.409 421 I HN -0.010 nan 8.210 nan 0.000 0.523 422 N N 2.410 121.079 118.700 -0.052 0.000 2.159 422 N HA 0.042 4.782 4.740 -0.000 0.000 0.217 422 N C -0.374 175.088 175.510 -0.079 0.000 1.223 422 N CA -0.241 52.771 53.050 -0.064 0.000 0.896 422 N CB 0.591 39.042 38.487 -0.059 0.000 1.064 422 N HN 0.630 nan 8.380 nan 0.000 0.518 423 S N 0.200 115.835 115.700 -0.109 0.000 2.646 423 S HA 0.290 4.760 4.470 -0.000 0.000 0.276 423 S C -0.045 174.543 174.600 -0.021 0.000 1.222 423 S CA -0.814 57.295 58.200 -0.152 0.000 1.014 423 S CB 1.324 64.299 63.200 -0.375 0.000 0.991 423 S HN 0.041 nan 8.310 nan 0.000 0.533 424 E N 1.243 121.503 120.200 0.100 0.000 1.814 424 E HA 0.358 4.708 4.350 -0.000 0.000 0.264 424 E C -0.289 176.449 176.600 0.230 0.000 1.179 424 E CA -0.484 56.053 56.400 0.228 0.000 0.972 424 E CB 0.153 30.182 29.700 0.549 0.000 1.077 424 E HN 0.547 nan 8.360 nan 0.000 0.417 425 V N -0.588 119.364 119.914 0.065 0.000 3.007 425 V HA 0.587 4.707 4.120 -0.000 0.000 0.311 425 V C -0.879 175.203 176.094 -0.021 0.000 1.120 425 V CA -1.157 61.213 62.300 0.116 0.000 0.980 425 V CB 1.322 33.186 31.823 0.068 0.000 1.033 425 V HN 0.258 nan 8.190 nan 0.000 0.429 426 F N 3.276 123.242 119.950 0.026 0.000 2.415 426 F HA 0.803 5.330 4.527 -0.000 0.000 0.348 426 F C 0.047 175.845 175.800 -0.003 0.000 1.119 426 F CA -0.496 57.504 58.000 -0.001 0.000 1.069 426 F CB 1.668 40.672 39.000 0.006 0.000 1.124 426 F HN 0.341 nan 8.300 nan 0.000 0.472 427 L N 1.739 123.015 121.223 0.088 0.000 2.393 427 L HA 0.391 4.731 4.340 -0.000 0.000 0.260 427 L C -0.229 176.654 176.870 0.022 0.000 1.002 427 L CA -1.015 53.851 54.840 0.043 0.000 0.818 427 L CB 2.362 44.421 42.059 -0.000 0.000 1.369 427 L HN 0.432 nan 8.230 nan 0.000 0.412 428 S N 2.089 117.796 115.700 0.012 0.000 2.510 428 S HA 0.614 5.084 4.470 -0.000 0.000 0.279 428 S C -0.626 173.953 174.600 -0.035 0.000 1.284 428 S CA -0.160 58.042 58.200 0.004 0.000 1.059 428 S CB -0.220 62.993 63.200 0.022 0.000 0.901 428 S HN 0.347 nan 8.310 nan 0.000 0.491 429 L N 6.138 127.317 121.223 -0.074 0.000 2.434 429 L HA 0.513 4.853 4.340 -0.000 0.000 0.260 429 L C -2.497 174.233 176.870 -0.233 0.000 0.983 429 L CA -2.519 52.232 54.840 -0.148 0.000 0.820 429 L CB 2.593 44.518 42.059 -0.224 0.000 1.361 429 L HN 0.420 nan 8.230 nan 0.000 0.410 430 P HA 0.163 nan 4.420 nan 0.000 0.275 430 P C -1.076 175.948 177.300 -0.459 0.000 1.276 430 P CA -0.279 62.419 63.100 -0.671 0.000 0.782 430 P CB 0.436 31.332 31.700 -1.340 0.000 0.851 431 C N 5.144 124.266 119.300 -0.297 0.000 2.455 431 C HA 0.461 4.921 4.460 -0.000 0.000 0.320 431 C C 0.843 175.771 174.990 -0.103 0.000 1.226 431 C CA -0.791 58.120 59.018 -0.180 0.000 1.569 431 C CB 0.792 28.467 27.740 -0.108 0.000 2.200 431 C HN 0.493 nan 8.230 nan 0.000 0.491 432 I N 3.853 124.377 120.570 -0.076 0.000 2.505 432 I HA 0.138 4.308 4.170 -0.000 0.000 0.287 432 I C -0.138 175.998 176.117 0.031 0.000 1.104 432 I CA 0.651 61.945 61.300 -0.010 0.000 1.387 432 I CB 0.126 38.118 38.000 -0.012 0.000 1.404 432 I HN 0.395 nan 8.210 nan 0.000 0.528 433 L N 6.593 127.869 121.223 0.089 0.000 2.317 433 L HA 0.738 5.078 4.340 -0.000 0.000 0.281 433 L C 0.534 177.450 176.870 0.076 0.000 1.024 433 L CA -0.270 54.621 54.840 0.085 0.000 0.810 433 L CB 1.613 43.736 42.059 0.107 0.000 1.240 433 L HN 0.747 nan 8.230 nan 0.000 0.427 434 G N 0.531 109.364 108.800 0.056 0.000 2.782 434 G HA2 0.271 4.231 3.960 -0.000 0.000 0.304 434 G HA3 0.271 4.231 3.960 -0.000 0.000 0.304 434 G C 0.344 175.272 174.900 0.048 0.000 1.315 434 G CA -0.049 45.082 45.100 0.051 0.000 0.791 434 G HN 0.431 nan 8.290 nan 0.000 0.519 435 T N 0.240 114.820 114.554 0.042 0.000 2.737 435 T HA -0.135 4.215 4.350 -0.000 0.000 0.269 435 T C 1.585 176.315 174.700 0.050 0.000 1.040 435 T CA 1.902 64.028 62.100 0.044 0.000 1.142 435 T CB -0.264 68.624 68.868 0.033 0.000 0.861 435 T HN 0.439 nan 8.240 nan 0.000 0.456 436 N N 0.423 119.148 118.700 0.041 0.000 2.279 436 N HA 0.425 5.165 4.740 -0.000 0.000 0.226 436 N C 0.781 176.325 175.510 0.057 0.000 1.126 436 N CA -0.008 53.068 53.050 0.042 0.000 0.846 436 N CB 0.723 39.223 38.487 0.021 0.000 1.050 436 N HN 0.453 nan 8.380 nan 0.000 0.502 437 G N -0.088 108.751 108.800 0.064 0.000 2.481 437 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.230 437 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.230 437 G C -0.532 174.399 174.900 0.051 0.000 1.210 437 G CA -0.664 44.478 45.100 0.071 0.000 0.936 437 G HN 0.027 nan 8.290 nan 0.000 0.583 438 V N 2.022 121.964 119.914 0.046 0.000 2.446 438 V HA 0.405 4.525 4.120 -0.000 0.000 0.276 438 V C 1.645 177.751 176.094 0.019 0.000 1.030 438 V CA 1.260 63.573 62.300 0.021 0.000 1.033 438 V CB 0.971 32.796 31.823 0.004 0.000 0.993 438 V HN 1.506 nan 8.190 nan 0.000 0.477 439 S N 2.700 118.408 115.700 0.012 0.000 2.502 439 S HA 0.256 4.726 4.470 -0.000 0.000 0.215 439 S C 0.363 174.964 174.600 0.003 0.000 1.009 439 S CA -0.139 58.068 58.200 0.012 0.000 0.908 439 S CB 0.379 63.588 63.200 0.015 0.000 0.801 439 S HN 0.719 nan 8.310 nan 0.000 0.505 440 E N 0.420 120.611 120.200 -0.016 0.000 2.347 440 E HA 0.482 4.832 4.350 -0.000 0.000 0.285 440 E C -1.845 174.706 176.600 -0.082 0.000 0.925 440 E CA -0.487 55.895 56.400 -0.030 0.000 0.779 440 E CB 2.048 31.732 29.700 -0.027 0.000 1.233 440 E HN 0.049 nan 8.360 nan 0.000 0.414 441 V N 5.176 125.029 119.914 -0.102 0.000 2.406 441 V HA 0.320 4.440 4.120 -0.000 0.000 0.272 441 V C 0.357 176.342 176.094 -0.183 0.000 1.043 441 V CA -0.745 61.422 62.300 -0.222 0.000 0.915 441 V CB 0.792 32.350 31.823 -0.442 0.000 0.988 441 V HN 0.651 nan 8.190 nan 0.000 0.466 442 I N 4.807 125.238 120.570 -0.231 0.000 2.588 442 I HA 0.201 4.371 4.170 -0.000 0.000 0.283 442 I C 0.707 176.731 176.117 -0.156 0.000 1.119 442 I CA -0.037 61.148 61.300 -0.191 0.000 1.419 442 I CB 0.573 38.400 38.000 -0.287 0.000 1.394 442 I HN 0.620 nan 8.210 nan 0.000 0.562 443 K N 4.377 124.732 120.400 -0.075 0.000 2.218 443 K HA 0.384 4.704 4.320 -0.000 0.000 0.276 443 K C 0.274 176.877 176.600 0.005 0.000 1.022 443 K CA -0.306 55.958 56.287 -0.039 0.000 0.946 443 K CB 1.004 33.496 32.500 -0.012 0.000 1.000 443 K HN 0.783 nan 8.250 nan 0.000 0.468 444 T N -1.712 112.862 114.554 0.032 0.000 2.864 444 T HA 0.393 4.743 4.350 -0.000 0.000 0.289 444 T C -0.210 174.564 174.700 0.123 0.000 1.082 444 T CA -0.890 61.283 62.100 0.122 0.000 1.009 444 T CB 1.660 70.632 68.868 0.174 0.000 1.234 444 T HN 0.301 nan 8.240 nan 0.000 0.526 445 T N 1.869 116.529 114.554 0.176 0.000 2.867 445 T HA 0.531 4.881 4.350 -0.000 0.000 0.282 445 T C 0.719 175.516 174.700 0.161 0.000 1.000 445 T CA -0.698 61.485 62.100 0.138 0.000 1.042 445 T CB 0.731 69.671 68.868 0.121 0.000 0.973 445 T HN 0.548 nan 8.240 nan 0.000 0.465 449 D N 1.563 121.998 120.400 0.059 0.000 2.454 449 D HA 0.052 4.692 4.640 -0.000 0.000 0.214 449 D C 0.843 177.170 176.300 0.045 0.000 1.088 449 D CA 0.162 54.194 54.000 0.054 0.000 0.855 449 D CB 0.458 41.281 40.800 0.039 0.000 1.025 449 D HN 0.351 nan 8.370 nan 0.000 0.502 450 T N 0.935 115.514 114.554 0.042 0.000 2.857 450 T HA -0.024 4.326 4.350 -0.000 0.000 0.266 450 T C 2.192 176.906 174.700 0.023 0.000 1.048 450 T CA 0.545 62.663 62.100 0.031 0.000 1.139 450 T CB 0.077 68.964 68.868 0.032 0.000 0.874 450 T HN -0.033 nan 8.240 nan 0.000 0.455 451 V N 1.682 121.617 119.914 0.035 0.000 2.261 451 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 451 V C 2.754 178.829 176.094 -0.032 0.000 1.047 451 V CA 2.206 64.510 62.300 0.007 0.000 1.015 451 V CB -1.005 30.843 31.823 0.042 0.000 0.642 451 V HN 0.526 nan 8.190 nan 0.000 0.446 452 T N 0.089 114.659 114.554 0.028 0.000 2.857 452 T HA -0.176 4.174 4.350 -0.000 0.000 0.266 452 T C 1.741 176.450 174.700 0.014 0.000 1.048 452 T CA 1.495 63.622 62.100 0.045 0.000 1.139 452 T CB -0.268 68.703 68.868 0.172 0.000 0.874 452 T HN 0.842 nan 8.240 nan 0.000 0.455 453 E N 2.256 122.466 120.200 0.017 0.000 2.033 453 E HA -0.285 4.065 4.350 -0.000 0.000 0.199 453 E C 2.001 178.594 176.600 -0.012 0.000 1.011 453 E CA 1.435 57.839 56.400 0.007 0.000 0.815 453 E CB -0.316 29.390 29.700 0.010 0.000 0.755 453 E HN 0.348 nan 8.360 nan 0.000 0.451 454 K N 0.440 120.827 120.400 -0.022 0.000 2.034 454 K HA -0.169 4.151 4.320 -0.000 0.000 0.214 454 K C 2.377 178.944 176.600 -0.055 0.000 1.051 454 K CA 2.165 58.431 56.287 -0.035 0.000 0.931 454 K CB -0.313 32.164 32.500 -0.038 0.000 0.715 454 K HN 0.223 nan 8.250 nan 0.000 0.446 455 L N 0.711 121.876 121.223 -0.098 0.000 2.046 455 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 455 L C 2.577 179.411 176.870 -0.060 0.000 1.077 455 L CA 1.376 56.136 54.840 -0.133 0.000 0.747 455 L CB -0.421 41.452 42.059 -0.309 0.000 0.896 455 L HN 0.283 nan 8.230 nan 0.000 0.432 456 Q N -0.318 119.465 119.800 -0.029 0.000 2.079 456 Q HA -0.169 4.171 4.340 -0.000 0.000 0.200 456 Q C 2.507 178.506 176.000 -0.003 0.000 0.974 456 Q CA 1.871 57.673 55.803 -0.002 0.000 0.840 456 Q CB -0.079 28.668 28.738 0.014 0.000 0.898 456 Q HN 0.630 nan 8.270 nan 0.000 0.430 457 S N -0.055 115.641 115.700 -0.007 0.000 2.356 457 S HA -0.144 4.326 4.470 -0.000 0.000 0.223 457 S C 2.137 176.736 174.600 -0.002 0.000 1.032 457 S CA 1.386 59.584 58.200 -0.003 0.000 1.005 457 S CB -0.439 62.757 63.200 -0.007 0.000 0.867 457 S HN 0.139 nan 8.310 nan 0.000 0.449 458 S N 2.522 118.215 115.700 -0.011 0.000 2.359 458 S HA -0.010 4.460 4.470 -0.000 0.000 0.224 458 S C 2.377 176.983 174.600 0.009 0.000 1.035 458 S CA 1.209 59.405 58.200 -0.006 0.000 1.018 458 S CB -1.002 62.186 63.200 -0.019 0.000 0.876 458 S HN 0.801 nan 8.310 nan 0.000 0.448 459 A N 1.288 124.112 122.820 0.008 0.000 1.883 459 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 459 A C 2.361 179.973 177.584 0.046 0.000 1.186 459 A CA 2.062 54.112 52.037 0.022 0.000 0.624 459 A CB -1.064 17.940 19.000 0.007 0.000 0.822 459 A HN 0.452 nan 8.150 nan 0.000 0.444 460 S N 0.081 115.803 115.700 0.037 0.000 2.359 460 S HA -0.148 4.322 4.470 -0.000 0.000 0.224 460 S C 2.325 176.970 174.600 0.074 0.000 1.035 460 S CA 1.648 59.886 58.200 0.064 0.000 1.018 460 S CB -0.360 62.864 63.200 0.039 0.000 0.876 460 S HN 0.659 nan 8.310 nan 0.000 0.448 461 S N 1.271 116.996 115.700 0.041 0.000 2.368 461 S HA 0.040 4.510 4.470 -0.000 0.000 0.224 461 S C 1.818 176.437 174.600 0.031 0.000 1.029 461 S CA 0.939 59.157 58.200 0.030 0.000 0.988 461 S CB -0.356 62.852 63.200 0.014 0.000 0.838 461 S HN 0.383 nan 8.310 nan 0.000 0.462 462 I N 0.731 121.322 120.570 0.035 0.000 2.202 462 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 462 I C 2.474 178.580 176.117 -0.018 0.000 1.091 462 I CA 1.597 62.907 61.300 0.018 0.000 1.368 462 I CB -0.371 37.647 38.000 0.030 0.000 1.058 462 I HN 0.327 nan 8.210 nan 0.000 0.410 463 H N 0.569 119.596 119.070 -0.073 0.000 2.353 463 H HA -0.141 4.415 4.556 -0.000 0.000 0.300 463 H C 2.351 177.634 175.328 -0.075 0.000 1.090 463 H CA 2.130 58.120 56.048 -0.098 0.000 1.327 463 H CB -0.041 29.690 29.762 -0.052 0.000 1.383 463 H HN 0.124 nan 8.280 nan 0.000 0.508 464 S N 0.016 115.651 115.700 -0.108 0.000 2.359 464 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 464 S C 2.102 176.616 174.600 -0.143 0.000 1.035 464 S CA 1.186 59.303 58.200 -0.139 0.000 1.018 464 S CB -0.493 62.695 63.200 -0.019 0.000 0.876 464 S HN 0.345 nan 8.310 nan 0.000 0.448 465 L N 1.948 123.120 121.223 -0.085 0.000 2.046 465 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 465 L C 2.287 179.087 176.870 -0.118 0.000 1.077 465 L CA 1.750 56.551 54.840 -0.064 0.000 0.747 465 L CB -0.863 41.198 42.059 0.004 0.000 0.896 465 L HN 0.303 nan 8.230 nan 0.000 0.432 466 Q N -1.198 118.492 119.800 -0.184 0.000 2.197 466 Q HA -0.252 4.088 4.340 -0.000 0.000 0.207 466 Q C 2.010 177.909 176.000 -0.167 0.000 0.984 466 Q CA 1.557 57.225 55.803 -0.225 0.000 0.869 466 Q CB -0.162 28.288 28.738 -0.479 0.000 0.906 466 Q HN 0.568 nan 8.270 nan 0.000 0.426 467 Q N 0.132 119.796 119.800 -0.227 0.000 2.364 467 Q HA -0.123 4.217 4.340 -0.000 0.000 0.207 467 Q C 1.419 177.368 176.000 -0.086 0.000 0.970 467 Q CA 1.077 56.782 55.803 -0.162 0.000 0.888 467 Q CB 0.103 28.710 28.738 -0.218 0.000 0.951 467 Q HN 0.556 nan 8.270 nan 0.000 0.469 468 Q N -0.291 119.460 119.800 -0.081 0.000 2.424 468 Q HA 0.158 4.498 4.340 -0.000 0.000 0.204 468 Q C 0.188 176.160 176.000 -0.047 0.000 0.933 468 Q CA -0.068 55.703 55.803 -0.054 0.000 0.929 468 Q CB 0.460 29.168 28.738 -0.049 0.000 1.037 468 Q HN 0.291 nan 8.270 nan 0.000 0.511 469 L N 1.646 122.841 121.223 -0.047 0.000 2.397 469 L HA 0.174 4.513 4.340 -0.000 0.000 0.271 469 L C -0.112 176.747 176.870 -0.019 0.000 1.148 469 L CA -0.098 54.720 54.840 -0.037 0.000 0.825 469 L CB 0.598 42.639 42.059 -0.030 0.000 1.117 469 L HN -0.137 nan 8.230 nan 0.000 0.456 470 K N 3.546 123.932 120.400 -0.023 0.000 2.264 470 K HA 0.476 4.795 4.320 -0.000 0.000 0.277 470 K C -0.846 175.744 176.600 -0.017 0.000 1.067 470 K CA -0.551 55.725 56.287 -0.018 0.000 0.900 470 K CB 1.185 33.673 32.500 -0.020 0.000 1.124 470 K HN 0.223 nan 8.250 nan 0.000 0.469 471 L N 0.000 121.214 121.223 -0.014 0.000 2.949 471 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 471 L CA 0.000 54.825 54.840 -0.024 0.000 0.813 471 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 471 L HN 0.000 nan 8.230 nan 0.000 0.502