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 2gju_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVYVAVLANI AGNFPALTAA LEKIEELKEE GYEIEKYYIL GNIVGLFPYP DATA SEQUENCE REVIEAIKNL AKTSNVKVIR GKYDQLIAMS DPHAGDPKYI DKLEIPDHLK DATA SEQUENCE ATLKYTWEKL GHEGREYLRD LPIYLVDKIG KNEIFGVYGS PVNPFDGEIL DATA SEQUENCE PDQPTSYYEA IMRPVKEYEM LLVASPRYPL DAMTMYGRVV CPGSIGFPPA DATA SEQUENCE REHKATFALV DAETLKVKFI EVEYDKKIIE DRIKLEKLPE EVIKILYHGG DATA SEQUENCE KA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.265 55.300 -0.059 0.000 0.988 1 M CB 0.000 32.514 32.600 -0.143 0.000 1.302 2 V N 0.954 120.804 119.914 -0.106 0.000 2.435 2 V HA 0.615 4.736 4.120 0.001 0.000 0.290 2 V C -1.490 174.502 176.094 -0.171 0.000 1.030 2 V CA -0.210 62.060 62.300 -0.051 0.000 0.881 2 V CB 1.598 33.383 31.823 -0.063 0.000 0.983 2 V HN 0.636 nan 8.190 nan 0.000 0.445 3 Y N 2.316 122.601 120.300 -0.025 0.000 2.602 3 Y HA 0.690 5.241 4.550 0.001 0.000 0.342 3 Y C -0.135 175.693 175.900 -0.121 0.000 1.029 3 Y CA -1.021 57.057 58.100 -0.036 0.000 1.080 3 Y CB 2.312 40.803 38.460 0.051 0.000 1.284 3 Y HN 0.301 nan 8.280 nan 0.000 0.485 4 V N 1.988 121.905 119.914 0.005 0.000 2.417 4 V HA 0.685 4.806 4.120 0.001 0.000 0.291 4 V C -0.324 175.660 176.094 -0.184 0.000 1.024 4 V CA -0.956 61.221 62.300 -0.205 0.000 0.861 4 V CB 1.272 32.893 31.823 -0.336 0.000 0.985 4 V HN 0.838 nan 8.190 nan 0.000 0.436 5 A N 4.984 127.617 122.820 -0.310 0.000 2.328 5 A HA 0.737 5.058 4.320 0.001 0.000 0.284 5 A C -0.517 177.036 177.584 -0.052 0.000 1.160 5 A CA -0.324 51.604 52.037 -0.182 0.000 0.818 5 A CB 0.729 19.491 19.000 -0.396 0.000 1.087 5 A HN 0.713 nan 8.150 nan 0.000 0.504 6 V N 4.102 124.084 119.914 0.114 0.000 2.444 6 V HA 0.474 4.594 4.120 0.001 0.000 0.294 6 V C -0.728 175.518 176.094 0.254 0.000 1.022 6 V CA -0.323 62.101 62.300 0.208 0.000 0.850 6 V CB 0.980 32.941 31.823 0.231 0.000 0.992 6 V HN 0.760 nan 8.190 nan 0.000 0.426 7 L N 3.734 125.095 121.223 0.229 0.000 2.323 7 L HA 1.038 5.379 4.340 0.001 0.000 0.265 7 L C 0.080 177.064 176.870 0.191 0.000 1.012 7 L CA -0.354 54.611 54.840 0.209 0.000 0.820 7 L CB 2.079 44.211 42.059 0.123 0.000 1.334 7 L HN 0.832 nan 8.230 nan 0.000 0.427 8 A N 0.720 123.651 122.820 0.185 0.000 2.612 8 A HA 0.644 4.964 4.320 0.001 0.000 0.293 8 A C -0.737 176.955 177.584 0.180 0.000 1.075 8 A CA -0.597 51.544 52.037 0.174 0.000 0.680 8 A CB 1.124 20.218 19.000 0.156 0.000 1.279 8 A HN 0.651 nan 8.150 nan 0.000 0.411 9 N N 0.020 118.844 118.700 0.207 0.000 2.671 9 N HA -0.145 4.595 4.740 0.001 0.000 0.261 9 N C 0.658 176.311 175.510 0.239 0.000 1.053 9 N CA 1.029 54.230 53.050 0.251 0.000 0.732 9 N CB -0.750 37.888 38.487 0.252 0.000 0.887 9 N HN 0.646 nan 8.380 nan 0.000 0.546 10 I N 0.365 121.049 120.570 0.189 0.000 2.353 10 I HA -0.145 4.026 4.170 0.001 0.000 0.248 10 I C 1.628 177.865 176.117 0.199 0.000 1.119 10 I CA 1.147 62.536 61.300 0.148 0.000 1.417 10 I CB -0.173 37.895 38.000 0.114 0.000 1.078 10 I HN 0.480 nan 8.210 nan 0.000 0.421 11 A N 1.060 124.012 122.820 0.220 0.000 2.748 11 A HA -0.190 4.130 4.320 0.001 0.000 0.297 11 A C 1.478 179.218 177.584 0.261 0.000 1.508 11 A CA 0.827 53.002 52.037 0.230 0.000 0.799 11 A CB -2.061 17.045 19.000 0.177 0.000 1.011 11 A HN 1.211 nan 8.150 nan 0.000 0.500 12 G N -1.625 107.321 108.800 0.242 0.000 2.159 12 G HA2 -0.265 3.696 3.960 0.001 0.000 0.256 12 G HA3 -0.265 3.696 3.960 0.001 0.000 0.256 12 G C -0.015 175.124 174.900 0.398 0.000 0.977 12 G CA 0.705 45.979 45.100 0.289 0.000 0.652 12 G HN 1.709 nan 8.290 nan 0.000 0.531 13 N N 0.474 119.339 118.700 0.276 0.000 2.719 13 N HA 0.345 5.085 4.740 0.001 0.000 0.243 13 N C 1.046 176.521 175.510 -0.058 0.000 1.104 13 N CA -0.696 52.396 53.050 0.071 0.000 0.981 13 N CB -0.137 38.207 38.487 -0.239 0.000 1.290 13 N HN 0.133 nan 8.380 nan 0.000 0.513 14 F N 5.853 125.634 119.950 -0.283 0.000 2.102 14 F HA 0.096 4.623 4.527 0.001 0.000 0.298 14 F C -1.009 174.539 175.800 -0.421 0.000 1.105 14 F CA 0.732 58.503 58.000 -0.381 0.000 1.239 14 F CB -0.949 37.755 39.000 -0.493 0.000 0.991 14 F HN 0.384 nan 8.300 nan 0.000 0.474 15 P HA -0.177 nan 4.420 nan 0.000 0.215 15 P C 1.649 178.628 177.300 -0.535 0.000 1.153 15 P CA 2.563 65.293 63.100 -0.616 0.000 0.853 15 P CB -0.334 31.153 31.700 -0.354 0.000 0.788 16 A N -0.728 121.678 122.820 -0.690 0.000 1.902 16 A HA -0.186 4.135 4.320 0.001 0.000 0.217 16 A C 2.143 179.470 177.584 -0.429 0.000 1.181 16 A CA 1.532 53.054 52.037 -0.857 0.000 0.623 16 A CB -1.685 16.644 19.000 -1.119 0.000 0.818 16 A HN 0.157 nan 8.150 nan 0.000 0.443 17 L N -0.183 120.830 121.223 -0.349 0.000 2.017 17 L HA -0.122 4.219 4.340 0.001 0.000 0.208 17 L C 2.437 179.140 176.870 -0.279 0.000 1.073 17 L CA 2.905 57.606 54.840 -0.232 0.000 0.745 17 L CB -1.168 40.820 42.059 -0.118 0.000 0.894 17 L HN 0.362 nan 8.230 nan 0.000 0.432 18 T N 0.078 114.370 114.554 -0.437 0.000 2.720 18 T HA -0.189 4.162 4.350 0.001 0.000 0.268 18 T C 1.911 176.453 174.700 -0.264 0.000 1.037 18 T CA 1.425 63.275 62.100 -0.415 0.000 1.144 18 T CB -0.613 67.850 68.868 -0.676 0.000 0.864 18 T HN 0.554 nan 8.240 nan 0.000 0.444 19 A N 1.419 124.097 122.820 -0.236 0.000 1.902 19 A HA 0.129 4.449 4.320 0.001 0.000 0.217 19 A C 2.651 180.187 177.584 -0.080 0.000 1.181 19 A CA 1.893 53.861 52.037 -0.115 0.000 0.623 19 A CB -1.119 17.860 19.000 -0.035 0.000 0.818 19 A HN 0.517 nan 8.150 nan 0.000 0.443 20 A N -0.218 122.531 122.820 -0.118 0.000 1.877 20 A HA -0.032 4.289 4.320 0.001 0.000 0.216 20 A C 2.163 179.581 177.584 -0.277 0.000 1.186 20 A CA 1.488 53.424 52.037 -0.169 0.000 0.620 20 A CB -0.652 18.187 19.000 -0.268 0.000 0.822 20 A HN 0.469 nan 8.150 nan 0.000 0.443 21 L N -0.701 120.385 121.223 -0.229 0.000 2.083 21 L HA -0.203 4.138 4.340 0.001 0.000 0.209 21 L C 2.548 179.355 176.870 -0.104 0.000 1.083 21 L CA 1.566 56.303 54.840 -0.170 0.000 0.752 21 L CB -0.590 41.378 42.059 -0.151 0.000 0.899 21 L HN 0.488 nan 8.230 nan 0.000 0.433 22 E N -0.002 120.141 120.200 -0.095 0.000 2.107 22 E HA -0.234 4.117 4.350 0.001 0.000 0.191 22 E C 2.041 178.624 176.600 -0.029 0.000 0.982 22 E CA 0.761 57.127 56.400 -0.056 0.000 0.809 22 E CB 0.067 29.730 29.700 -0.062 0.000 0.756 22 E HN 0.181 nan 8.360 nan 0.000 0.459 23 K N 1.558 121.948 120.400 -0.016 0.000 2.097 23 K HA -0.107 4.213 4.320 0.001 0.000 0.206 23 K C 1.739 178.353 176.600 0.023 0.000 1.049 23 K CA 1.089 57.396 56.287 0.032 0.000 0.933 23 K CB -0.258 32.319 32.500 0.129 0.000 0.717 23 K HN 0.074 nan 8.250 nan 0.000 0.442 24 I N 0.810 121.374 120.570 -0.010 0.000 2.286 24 I HA -0.213 3.958 4.170 0.001 0.000 0.248 24 I C 2.013 178.129 176.117 -0.001 0.000 1.115 24 I CA 1.043 62.329 61.300 -0.023 0.000 1.392 24 I CB -0.245 37.715 38.000 -0.068 0.000 1.065 24 I HN 0.207 nan 8.210 nan 0.000 0.418 25 E N 0.674 120.878 120.200 0.007 0.000 2.110 25 E HA -0.230 4.120 4.350 0.001 0.000 0.193 25 E C 2.001 178.613 176.600 0.020 0.000 0.988 25 E CA 1.120 57.532 56.400 0.020 0.000 0.804 25 E CB -0.141 29.564 29.700 0.009 0.000 0.745 25 E HN 0.544 nan 8.360 nan 0.000 0.458 26 E N 0.241 120.447 120.200 0.010 0.000 2.072 26 E HA -0.062 4.289 4.350 0.001 0.000 0.190 26 E C 2.241 178.855 176.600 0.024 0.000 0.982 26 E CA 0.320 56.728 56.400 0.014 0.000 0.803 26 E CB 0.015 29.718 29.700 0.006 0.000 0.755 26 E HN 0.176 nan 8.360 nan 0.000 0.453 27 L N 0.650 121.869 121.223 -0.006 0.000 2.265 27 L HA -0.173 4.168 4.340 0.001 0.000 0.215 27 L C 2.156 179.113 176.870 0.145 0.000 1.117 27 L CA 1.001 55.833 54.840 -0.014 0.000 0.782 27 L CB -0.140 41.726 42.059 -0.321 0.000 0.914 27 L HN -0.004 nan 8.230 nan 0.000 0.441 28 K N -0.104 120.353 120.400 0.095 0.000 2.365 28 K HA -0.122 4.198 4.320 0.001 0.000 0.199 28 K C 1.617 178.277 176.600 0.100 0.000 1.045 28 K CA 0.775 57.133 56.287 0.119 0.000 0.962 28 K CB 0.087 32.634 32.500 0.079 0.000 0.759 28 K HN 0.326 nan 8.250 nan 0.000 0.469 29 E N 0.382 120.632 120.200 0.083 0.000 2.478 29 E HA -0.050 4.301 4.350 0.001 0.000 0.194 29 E C 0.183 176.827 176.600 0.074 0.000 1.045 29 E CA 0.364 56.801 56.400 0.062 0.000 0.868 29 E CB 0.425 30.151 29.700 0.044 0.000 0.885 29 E HN 0.285 nan 8.360 nan 0.000 0.505 30 E N -0.422 119.852 120.200 0.124 0.000 2.585 30 E HA 0.165 4.516 4.350 0.001 0.000 0.206 30 E C 0.561 177.223 176.600 0.102 0.000 1.007 30 E CA 0.060 56.542 56.400 0.136 0.000 1.028 30 E CB 1.097 30.912 29.700 0.191 0.000 1.087 30 E HN 0.298 nan 8.360 nan 0.000 0.455 31 G N 0.789 109.622 108.800 0.055 0.000 2.194 31 G HA2 -0.285 3.676 3.960 0.001 0.000 0.236 31 G HA3 -0.285 3.676 3.960 0.001 0.000 0.236 31 G C -0.240 174.600 174.900 -0.101 0.000 0.987 31 G CA -0.371 44.695 45.100 -0.057 0.000 0.635 31 G HN 0.270 nan 8.290 nan 0.000 0.520 32 Y N 1.189 121.504 120.300 0.025 0.000 2.313 32 Y HA 0.617 5.168 4.550 0.001 0.000 0.332 32 Y C 0.643 176.576 175.900 0.055 0.000 1.071 32 Y CA -0.460 57.667 58.100 0.045 0.000 1.169 32 Y CB 1.257 39.669 38.460 -0.081 0.000 1.192 32 Y HN 0.205 nan 8.280 nan 0.000 0.487 33 E N 3.578 123.911 120.200 0.222 0.000 2.191 33 E HA 0.428 4.779 4.350 0.001 0.000 0.263 33 E C -1.478 175.190 176.600 0.113 0.000 0.881 33 E CA -0.644 55.831 56.400 0.125 0.000 0.757 33 E CB 0.814 30.557 29.700 0.072 0.000 1.147 33 E HN 0.434 nan 8.360 nan 0.000 0.414 34 I N 5.223 125.817 120.570 0.040 0.000 2.371 34 I HA 0.050 4.221 4.170 0.001 0.000 0.282 34 I C 1.170 177.237 176.117 -0.084 0.000 1.031 34 I CA -0.090 61.170 61.300 -0.068 0.000 1.180 34 I CB 0.932 38.818 38.000 -0.189 0.000 1.336 34 I HN 0.753 nan 8.210 nan 0.000 0.467 35 E N 6.643 126.800 120.200 -0.072 0.000 2.216 35 E HA -0.054 4.296 4.350 0.001 0.000 0.192 35 E C 0.050 176.630 176.600 -0.032 0.000 0.988 35 E CA 0.655 57.033 56.400 -0.036 0.000 0.834 35 E CB 0.454 30.137 29.700 -0.029 0.000 0.772 35 E HN 0.673 nan 8.360 nan 0.000 0.479 36 K N -1.321 119.004 120.400 -0.126 0.000 2.615 36 K HA 0.377 4.698 4.320 0.001 0.000 0.291 36 K C -1.786 174.687 176.600 -0.211 0.000 1.017 36 K CA -0.968 55.290 56.287 -0.049 0.000 0.882 36 K CB 0.868 33.344 32.500 -0.040 0.000 1.522 36 K HN -0.089 nan 8.250 nan 0.000 0.412 37 Y N 0.023 120.269 120.300 -0.089 0.000 2.462 37 Y HA 0.467 5.019 4.550 0.002 0.000 0.346 37 Y C -1.196 174.745 175.900 0.069 0.000 0.976 37 Y CA -0.785 57.274 58.100 -0.068 0.000 1.044 37 Y CB 1.755 40.206 38.460 -0.015 0.000 1.230 37 Y HN 0.409 nan 8.280 nan 0.000 0.455 38 Y N 3.364 123.767 120.300 0.172 0.000 2.328 38 Y HA 0.552 5.103 4.550 0.001 0.000 0.336 38 Y C -0.385 175.587 175.900 0.120 0.000 0.960 38 Y CA -1.970 56.197 58.100 0.113 0.000 1.134 38 Y CB 1.235 39.740 38.460 0.075 0.000 1.166 38 Y HN 0.428 nan 8.280 nan 0.000 0.464 39 I N 5.761 126.484 120.570 0.255 0.000 2.420 39 I HA 0.244 4.414 4.170 0.001 0.000 0.282 39 I C -0.920 175.282 176.117 0.140 0.000 1.019 39 I CA -0.679 60.729 61.300 0.179 0.000 1.130 39 I CB 1.037 39.121 38.000 0.140 0.000 1.262 39 I HN 0.302 nan 8.210 nan 0.000 0.454 40 L N 5.020 126.332 121.223 0.149 0.000 2.399 40 L HA 0.567 4.907 4.340 0.001 0.000 0.266 40 L C 1.023 177.999 176.870 0.177 0.000 1.114 40 L CA 0.209 55.134 54.840 0.143 0.000 0.804 40 L CB 1.149 43.292 42.059 0.141 0.000 1.146 40 L HN 0.554 nan 8.230 nan 0.000 0.451 41 G N 0.797 109.718 108.800 0.203 0.000 2.616 41 G HA2 0.158 4.119 3.960 0.001 0.000 0.268 41 G HA3 0.158 4.119 3.960 0.001 0.000 0.268 41 G C -0.230 174.881 174.900 0.352 0.000 1.213 41 G CA -0.707 44.504 45.100 0.185 0.000 0.926 41 G HN 0.630 nan 8.290 nan 0.000 0.523 42 N N 0.017 118.855 118.700 0.230 0.000 2.520 42 N HA 0.063 4.804 4.740 0.001 0.000 0.273 42 N C 1.090 176.676 175.510 0.127 0.000 1.155 42 N CA -0.553 52.521 53.050 0.040 0.000 0.967 42 N CB 1.890 40.341 38.487 -0.060 0.000 1.092 42 N HN 0.142 nan 8.380 nan 0.000 0.457 43 I N 0.649 121.284 120.570 0.108 0.000 2.400 43 I HA -0.055 4.115 4.170 0.001 0.000 0.248 43 I C 1.255 177.457 176.117 0.142 0.000 1.109 43 I CA 1.060 62.438 61.300 0.131 0.000 1.425 43 I CB -0.561 37.521 38.000 0.137 0.000 1.094 43 I HN 0.361 nan 8.210 nan 0.000 0.425 44 V N -2.902 117.098 119.914 0.143 0.000 3.119 44 V HA 0.949 5.069 4.120 0.001 0.000 0.311 44 V C 0.555 176.758 176.094 0.181 0.000 1.259 44 V CA 0.036 62.426 62.300 0.150 0.000 1.067 44 V CB 1.150 33.039 31.823 0.110 0.000 1.123 44 V HN 0.363 nan 8.190 nan 0.000 0.463 45 G N -0.593 108.279 108.800 0.121 0.000 2.391 45 G HA2 -0.150 3.810 3.960 0.001 0.000 0.204 45 G HA3 -0.150 3.810 3.960 0.001 0.000 0.204 45 G C 0.233 175.036 174.900 -0.162 0.000 1.012 45 G CA 0.710 45.823 45.100 0.021 0.000 0.651 45 G HN 1.357 nan 8.290 nan 0.000 0.494 46 L N -0.010 121.121 121.223 -0.153 0.000 2.488 46 L HA 0.730 5.071 4.340 0.001 0.000 0.186 46 L C 0.652 177.227 176.870 -0.492 0.000 1.124 46 L CA 0.360 54.941 54.840 -0.432 0.000 0.838 46 L CB -0.286 41.371 42.059 -0.671 0.000 1.107 46 L HN 0.086 nan 8.230 nan 0.000 0.494 47 F N 1.965 121.887 119.950 -0.046 0.000 2.389 47 F HA 0.356 4.883 4.527 0.001 0.000 0.337 47 F C -1.286 174.521 175.800 0.011 0.000 1.112 47 F CA -1.976 56.020 58.000 -0.007 0.000 1.192 47 F CB -0.130 38.925 39.000 0.091 0.000 1.185 47 F HN 0.093 nan 8.300 nan 0.000 0.552 48 P HA -0.135 nan 4.420 nan 0.000 0.274 48 P C -0.646 176.593 177.300 -0.102 0.000 1.370 48 P CA 1.149 64.189 63.100 -0.100 0.000 0.760 48 P CB -0.582 30.874 31.700 -0.406 0.000 1.308 49 Y N 0.198 120.622 120.300 0.207 0.000 2.617 49 Y HA 0.257 4.807 4.550 -0.000 0.000 0.328 49 Y C -1.022 174.908 175.900 0.051 0.000 0.946 49 Y CA -2.259 55.910 58.100 0.116 0.000 1.241 49 Y CB 0.292 38.843 38.460 0.152 0.000 1.226 49 Y HN 0.066 nan 8.280 nan 0.000 0.582 50 P HA -0.213 nan 4.420 nan 0.000 0.215 50 P C 1.074 178.356 177.300 -0.029 0.000 1.157 50 P CA 1.707 64.848 63.100 0.069 0.000 0.868 50 P CB 0.399 32.121 31.700 0.038 0.000 0.788 51 R N 0.093 120.549 120.500 -0.074 0.000 2.081 51 R HA -0.125 4.215 4.340 0.001 0.000 0.235 51 R C 2.435 178.612 176.300 -0.205 0.000 1.131 51 R CA 1.519 57.533 56.100 -0.144 0.000 0.960 51 R CB -0.652 29.564 30.300 -0.140 0.000 0.856 51 R HN 0.235 nan 8.270 nan 0.000 0.436 52 E N 0.261 120.309 120.200 -0.254 0.000 2.150 52 E HA -0.116 4.235 4.350 0.001 0.000 0.193 52 E C 1.982 178.313 176.600 -0.449 0.000 0.985 52 E CA 0.873 56.929 56.400 -0.573 0.000 0.814 52 E CB -0.082 28.957 29.700 -1.103 0.000 0.752 52 E HN 0.052 nan 8.360 nan 0.000 0.466 53 V N 0.805 120.625 119.914 -0.157 0.000 2.270 53 V HA -0.234 3.887 4.120 0.001 0.000 0.245 53 V C 2.128 178.174 176.094 -0.080 0.000 1.043 53 V CA 1.566 63.870 62.300 0.007 0.000 1.014 53 V CB -0.362 31.511 31.823 0.082 0.000 0.645 53 V HN 0.270 nan 8.190 nan 0.000 0.447 54 I N -0.189 120.278 120.570 -0.171 0.000 2.226 54 I HA -0.229 3.941 4.170 0.001 0.000 0.245 54 I C 2.605 178.526 176.117 -0.328 0.000 1.100 54 I CA 1.514 62.609 61.300 -0.343 0.000 1.374 54 I CB -0.320 37.368 38.000 -0.520 0.000 1.057 54 I HN 0.325 nan 8.210 nan 0.000 0.413 55 E N 1.219 121.262 120.200 -0.260 0.000 2.077 55 E HA -0.188 4.162 4.350 0.001 0.000 0.193 55 E C 2.159 178.674 176.600 -0.141 0.000 0.989 55 E CA 1.607 57.882 56.400 -0.208 0.000 0.800 55 E CB -0.208 29.369 29.700 -0.204 0.000 0.746 55 E HN 0.432 nan 8.360 nan 0.000 0.452 56 A N 0.213 122.973 122.820 -0.101 0.000 1.933 56 A HA -0.135 4.185 4.320 0.001 0.000 0.218 56 A C 2.306 179.856 177.584 -0.056 0.000 1.175 56 A CA 1.389 53.417 52.037 -0.014 0.000 0.628 56 A CB -0.592 18.491 19.000 0.139 0.000 0.814 56 A HN 0.315 nan 8.150 nan 0.000 0.444 57 I N -0.765 119.761 120.570 -0.073 0.000 2.233 57 I HA -0.230 3.941 4.170 0.001 0.000 0.243 57 I C 2.415 178.496 176.117 -0.061 0.000 1.093 57 I CA 1.412 62.674 61.300 -0.064 0.000 1.380 57 I CB -0.300 37.693 38.000 -0.012 0.000 1.067 57 I HN 0.264 nan 8.210 nan 0.000 0.413 58 K N 0.708 121.054 120.400 -0.089 0.000 2.063 58 K HA -0.175 4.146 4.320 0.001 0.000 0.208 58 K C 1.885 178.454 176.600 -0.051 0.000 1.048 58 K CA 1.474 57.727 56.287 -0.057 0.000 0.928 58 K CB -0.223 32.211 32.500 -0.110 0.000 0.713 58 K HN 0.264 nan 8.250 nan 0.000 0.442 59 N N 1.013 119.673 118.700 -0.067 0.000 2.188 59 N HA -0.139 4.602 4.740 0.001 0.000 0.184 59 N C 1.702 177.171 175.510 -0.068 0.000 1.018 59 N CA 0.773 53.789 53.050 -0.057 0.000 0.858 59 N CB -0.238 38.218 38.487 -0.052 0.000 0.989 59 N HN 0.052 nan 8.380 nan 0.000 0.426 60 L N 1.090 122.251 121.223 -0.103 0.000 2.046 60 L HA 0.020 4.360 4.340 0.001 0.000 0.208 60 L C 1.962 178.754 176.870 -0.131 0.000 1.077 60 L CA 1.431 56.171 54.840 -0.167 0.000 0.747 60 L CB -0.811 41.072 42.059 -0.293 0.000 0.896 60 L HN 0.118 nan 8.230 nan 0.000 0.432 61 A N -1.059 121.712 122.820 -0.082 0.000 2.125 61 A HA -0.208 4.113 4.320 0.001 0.000 0.219 61 A C 2.282 179.861 177.584 -0.008 0.000 1.156 61 A CA 1.658 53.678 52.037 -0.028 0.000 0.671 61 A CB -0.513 18.493 19.000 0.011 0.000 0.794 61 A HN 0.515 nan 8.150 nan 0.000 0.459 62 K N -0.856 119.533 120.400 -0.017 0.000 2.228 62 K HA -0.051 4.269 4.320 0.001 0.000 0.202 62 K C 1.437 178.037 176.600 -0.000 0.000 1.051 62 K CA 1.552 57.836 56.287 -0.005 0.000 0.960 62 K CB 0.041 32.534 32.500 -0.011 0.000 0.743 62 K HN 0.676 nan 8.250 nan 0.000 0.458 63 T N -3.215 111.336 114.554 -0.006 0.000 3.040 63 T HA 0.258 4.609 4.350 0.001 0.000 0.266 63 T C 0.361 175.078 174.700 0.028 0.000 1.005 63 T CA -0.581 61.523 62.100 0.008 0.000 0.906 63 T CB 0.649 69.518 68.868 0.002 0.000 1.082 63 T HN -0.186 nan 8.240 nan 0.000 0.531 64 S N 1.596 117.311 115.700 0.027 0.000 2.618 64 S HA 0.555 5.026 4.470 0.001 0.000 0.277 64 S C -1.346 173.305 174.600 0.084 0.000 1.138 64 S CA -0.903 57.347 58.200 0.083 0.000 0.844 64 S CB 1.624 64.900 63.200 0.126 0.000 1.127 64 S HN 0.288 nan 8.310 nan 0.000 0.474 65 N N 1.900 120.681 118.700 0.135 0.000 2.415 65 N HA 0.332 5.073 4.740 0.001 0.000 0.246 65 N C -1.402 174.212 175.510 0.173 0.000 1.078 65 N CA -0.068 53.057 53.050 0.124 0.000 0.942 65 N CB 0.198 38.750 38.487 0.109 0.000 1.140 65 N HN 0.325 nan 8.380 nan 0.000 0.501 66 V N 4.415 124.405 119.914 0.127 0.000 2.409 66 V HA 0.369 4.489 4.120 0.001 0.000 0.291 66 V C 0.027 176.206 176.094 0.142 0.000 1.020 66 V CA -0.815 61.570 62.300 0.141 0.000 0.848 66 V CB 1.399 33.243 31.823 0.036 0.000 0.990 66 V HN 0.448 nan 8.190 nan 0.000 0.430 67 K N 3.940 124.463 120.400 0.205 0.000 2.339 67 K HA 0.719 5.040 4.320 0.001 0.000 0.264 67 K C -1.175 175.498 176.600 0.122 0.000 0.986 67 K CA -0.535 55.840 56.287 0.147 0.000 0.866 67 K CB 2.239 34.834 32.500 0.159 0.000 1.103 67 K HN 0.466 nan 8.250 nan 0.000 0.441 68 V N 4.873 124.824 119.914 0.062 0.000 2.581 68 V HA 0.552 4.673 4.120 0.001 0.000 0.303 68 V C -0.088 176.004 176.094 -0.003 0.000 1.041 68 V CA -0.984 61.348 62.300 0.053 0.000 0.907 68 V CB 1.521 33.389 31.823 0.074 0.000 0.994 68 V HN 0.690 nan 8.190 nan 0.000 0.442 69 I N 1.459 122.031 120.570 0.003 0.000 2.608 69 I HA 0.759 4.929 4.170 0.001 0.000 0.295 69 I C 0.006 176.132 176.117 0.015 0.000 1.049 69 I CA -1.099 60.182 61.300 -0.031 0.000 1.063 69 I CB 1.961 39.910 38.000 -0.085 0.000 1.248 69 I HN 0.774 nan 8.210 nan 0.000 0.424 70 R N 3.643 124.153 120.500 0.015 0.000 2.582 70 R HA 0.737 5.077 4.340 0.001 0.000 0.271 70 R C 0.001 176.359 176.300 0.097 0.000 1.078 70 R CA -0.317 55.810 56.100 0.044 0.000 1.127 70 R CB 0.675 30.990 30.300 0.025 0.000 1.038 70 R HN 0.899 nan 8.270 nan 0.000 0.500 71 G N 0.599 109.351 108.800 -0.080 0.000 2.820 71 G HA2 0.185 4.145 3.960 0.001 0.000 0.291 71 G HA3 0.185 4.145 3.960 0.001 0.000 0.291 71 G C -0.062 174.508 174.900 -0.551 0.000 1.323 71 G CA -0.789 43.999 45.100 -0.520 0.000 1.055 71 G HN 0.634 nan 8.290 nan 0.000 0.520 72 K N -1.022 118.817 120.400 -0.935 0.000 2.020 72 K HA -0.155 4.166 4.320 0.001 0.000 0.212 72 K C 2.053 178.544 176.600 -0.182 0.000 1.050 72 K CA 1.949 57.994 56.287 -0.403 0.000 0.929 72 K CB -0.679 31.731 32.500 -0.151 0.000 0.714 72 K HN 0.469 nan 8.250 nan 0.000 0.443 73 Y N 1.826 121.987 120.300 -0.232 0.000 2.181 73 Y HA -0.177 4.373 4.550 0.001 0.000 0.288 73 Y C 1.998 177.817 175.900 -0.135 0.000 1.146 73 Y CA 1.230 59.250 58.100 -0.134 0.000 1.164 73 Y CB -0.904 37.513 38.460 -0.073 0.000 0.982 73 Y HN 0.262 nan 8.280 nan 0.000 0.515 74 D N -0.301 120.097 120.400 -0.003 0.000 2.117 74 D HA -0.185 4.455 4.640 0.001 0.000 0.197 74 D C 2.080 178.310 176.300 -0.117 0.000 0.987 74 D CA 1.436 55.414 54.000 -0.036 0.000 0.829 74 D CB -0.280 40.493 40.800 -0.045 0.000 0.961 74 D HN 0.327 nan 8.370 nan 0.000 0.460 75 Q N 0.843 120.464 119.800 -0.298 0.000 2.119 75 Q HA -0.040 4.301 4.340 0.001 0.000 0.201 75 Q C 2.188 178.061 176.000 -0.212 0.000 0.972 75 Q CA 0.821 56.370 55.803 -0.424 0.000 0.847 75 Q CB -0.415 27.667 28.738 -1.093 0.000 0.903 75 Q HN 0.279 nan 8.270 nan 0.000 0.433 76 L N -0.368 120.782 121.223 -0.122 0.000 2.265 76 L HA -0.122 4.219 4.340 0.001 0.000 0.215 76 L C 2.028 178.992 176.870 0.156 0.000 1.117 76 L CA 0.811 55.660 54.840 0.015 0.000 0.782 76 L CB -0.257 41.809 42.059 0.012 0.000 0.914 76 L HN 0.305 nan 8.230 nan 0.000 0.441 77 I N -0.904 119.742 120.570 0.127 0.000 2.556 77 I HA -0.089 4.082 4.170 0.001 0.000 0.251 77 I C 2.701 178.914 176.117 0.161 0.000 1.105 77 I CA 0.758 62.212 61.300 0.256 0.000 1.436 77 I CB -0.330 37.782 38.000 0.187 0.000 1.139 77 I HN 0.089 nan 8.210 nan 0.000 0.438 78 A N 1.825 124.663 122.820 0.029 0.000 1.978 78 A HA -0.226 4.095 4.320 0.001 0.000 0.220 78 A C 2.373 179.931 177.584 -0.042 0.000 1.170 78 A CA 1.899 53.920 52.037 -0.027 0.000 0.636 78 A CB -0.754 18.203 19.000 -0.072 0.000 0.810 78 A HN 0.593 nan 8.150 nan 0.000 0.448 79 M N 0.141 119.712 119.600 -0.048 0.000 2.476 79 M HA 0.032 4.513 4.480 0.001 0.000 0.262 79 M C 1.011 177.224 176.300 -0.144 0.000 1.079 79 M CA 0.907 56.161 55.300 -0.076 0.000 1.104 79 M CB -0.773 31.791 32.600 -0.061 0.000 1.409 79 M HN 0.339 nan 8.290 nan 0.000 0.467 80 S N 1.243 116.823 115.700 -0.200 0.000 2.572 80 S HA 0.052 4.523 4.470 0.001 0.000 0.279 80 S C 0.063 174.541 174.600 -0.204 0.000 1.341 80 S CA -0.779 57.158 58.200 -0.438 0.000 1.043 80 S CB 0.558 63.424 63.200 -0.556 0.000 0.887 80 S HN 0.441 nan 8.310 nan 0.000 0.516 81 D N 3.024 123.290 120.400 -0.224 0.000 2.531 81 D HA 0.014 4.655 4.640 0.001 0.000 0.239 81 D C -0.748 175.486 176.300 -0.109 0.000 1.144 81 D CA -1.345 52.570 54.000 -0.143 0.000 0.869 81 D CB 0.967 41.704 40.800 -0.105 0.000 1.160 81 D HN 0.386 nan 8.370 nan 0.000 0.484 82 P HA -0.170 nan 4.420 nan 0.000 0.216 82 P C 0.316 177.506 177.300 -0.183 0.000 1.150 82 P CA 1.460 64.428 63.100 -0.219 0.000 0.843 82 P CB -0.028 31.466 31.700 -0.343 0.000 0.787 83 H N -1.266 117.841 119.070 0.062 0.000 2.507 83 H HA 0.615 5.171 4.556 0.001 0.000 0.281 83 H C 0.426 175.813 175.328 0.098 0.000 1.160 83 H CA -0.818 55.259 56.048 0.047 0.000 0.981 83 H CB -0.181 29.574 29.762 -0.011 0.000 1.665 83 H HN 0.056 nan 8.280 nan 0.000 0.554 84 A N 0.851 123.812 122.820 0.235 0.000 2.445 84 A HA 0.386 4.707 4.320 0.001 0.000 0.242 84 A C 1.596 179.357 177.584 0.296 0.000 1.075 84 A CA 0.278 52.436 52.037 0.201 0.000 0.777 84 A CB 0.301 19.384 19.000 0.139 0.000 1.013 84 A HN 0.570 nan 8.150 nan 0.000 0.493 85 G N 0.245 109.139 108.800 0.157 0.000 2.683 85 G HA2 0.340 4.300 3.960 0.001 0.000 0.213 85 G HA3 0.340 4.300 3.960 0.001 0.000 0.213 85 G C 0.041 175.025 174.900 0.141 0.000 1.142 85 G CA 0.940 46.141 45.100 0.168 0.000 0.793 85 G HN 0.967 nan 8.290 nan 0.000 0.534 86 D N -2.534 117.800 120.400 -0.111 0.000 2.665 86 D HA 0.387 5.027 4.640 0.001 0.000 0.287 86 D C -2.880 172.879 176.300 -0.902 0.000 1.266 86 D CA -1.615 52.146 54.000 -0.400 0.000 0.830 86 D CB 1.140 41.834 40.800 -0.177 0.000 1.356 86 D HN -0.156 nan 8.370 nan 0.000 0.437 87 P HA 0.226 nan 4.420 nan 0.000 0.249 87 P C 0.469 177.456 177.300 -0.522 0.000 1.583 87 P CA -0.242 62.318 63.100 -0.900 0.000 0.988 87 P CB 0.339 31.559 31.700 -0.801 0.000 1.530 88 K N 0.074 120.290 120.400 -0.307 0.000 2.152 88 K HA -0.172 4.149 4.320 0.001 0.000 0.206 88 K C 1.844 178.325 176.600 -0.197 0.000 1.048 88 K CA 1.491 57.650 56.287 -0.213 0.000 0.933 88 K CB -0.819 31.606 32.500 -0.124 0.000 0.721 88 K HN 0.403 nan 8.250 nan 0.000 0.447 89 Y N 0.255 120.426 120.300 -0.215 0.000 2.298 89 Y HA -0.162 4.389 4.550 0.001 0.000 0.287 89 Y C 1.802 177.619 175.900 -0.139 0.000 1.164 89 Y CA 0.771 58.779 58.100 -0.154 0.000 1.229 89 Y CB -1.114 37.258 38.460 -0.146 0.000 0.977 89 Y HN -0.086 nan 8.280 nan 0.000 0.538 90 I N 1.001 120.994 120.570 -0.961 0.000 2.454 90 I HA -0.260 3.910 4.170 0.001 0.000 0.254 90 I C 1.568 177.475 176.117 -0.350 0.000 1.156 90 I CA 1.538 62.399 61.300 -0.732 0.000 1.433 90 I CB -0.475 37.066 38.000 -0.765 0.000 1.082 90 I HN 0.255 nan 8.210 nan 0.000 0.432 91 D N 1.075 121.314 120.400 -0.267 0.000 2.350 91 D HA -0.121 4.519 4.640 0.001 0.000 0.216 91 D C 1.879 178.110 176.300 -0.114 0.000 0.968 91 D CA 0.997 54.897 54.000 -0.166 0.000 0.894 91 D CB 0.078 40.798 40.800 -0.133 0.000 0.909 91 D HN 0.408 nan 8.370 nan 0.000 0.520 92 K N -0.356 119.982 120.400 -0.103 0.000 2.334 92 K HA 0.170 4.491 4.320 0.001 0.000 0.195 92 K C 0.847 177.419 176.600 -0.047 0.000 1.045 92 K CA -0.076 56.178 56.287 -0.056 0.000 1.004 92 K CB 0.572 33.056 32.500 -0.026 0.000 0.837 92 K HN 0.012 nan 8.250 nan 0.000 0.510 93 L N 2.476 123.657 121.223 -0.071 0.000 2.483 93 L HA -0.004 4.337 4.340 0.001 0.000 0.276 93 L C 0.494 177.337 176.870 -0.045 0.000 1.213 93 L CA 0.086 54.896 54.840 -0.051 0.000 0.843 93 L CB 0.342 42.354 42.059 -0.079 0.000 1.107 93 L HN 0.156 nan 8.230 nan 0.000 0.487 94 E N 5.171 125.360 120.200 -0.017 0.000 1.972 94 E HA 0.218 4.569 4.350 0.001 0.000 0.292 94 E C -0.378 176.219 176.600 -0.005 0.000 1.193 94 E CA 0.052 56.449 56.400 -0.006 0.000 1.228 94 E CB -0.217 29.491 29.700 0.014 0.000 1.167 94 E HN 0.422 nan 8.360 nan 0.000 0.479 95 I N -2.658 117.892 120.570 -0.033 0.000 2.969 95 I HA 0.580 4.751 4.170 0.001 0.000 0.307 95 I C -2.789 173.293 176.117 -0.058 0.000 1.149 95 I CA -3.175 58.100 61.300 -0.041 0.000 1.008 95 I CB 1.841 39.788 38.000 -0.089 0.000 1.232 95 I HN -0.195 nan 8.210 nan 0.000 0.435 96 P HA 0.083 nan 4.420 nan 0.000 0.267 96 P C -0.268 176.982 177.300 -0.083 0.000 1.201 96 P CA 0.116 63.213 63.100 -0.005 0.000 0.775 96 P CB 0.510 32.286 31.700 0.128 0.000 0.854 97 D N 0.203 120.589 120.400 -0.023 0.000 2.149 97 D HA -0.207 4.433 4.640 0.001 0.000 0.198 97 D C 1.710 177.964 176.300 -0.077 0.000 0.990 97 D CA 1.366 55.336 54.000 -0.049 0.000 0.839 97 D CB -0.539 40.255 40.800 -0.011 0.000 0.948 97 D HN 0.622 nan 8.370 nan 0.000 0.460 98 H N 0.174 119.194 119.070 -0.083 0.000 2.389 98 H HA -0.069 4.487 4.556 0.001 0.000 0.299 98 H C 2.145 177.377 175.328 -0.160 0.000 1.081 98 H CA 0.744 56.726 56.048 -0.110 0.000 1.345 98 H CB -0.653 29.051 29.762 -0.096 0.000 1.393 98 H HN 0.150 nan 8.280 nan 0.000 0.520 99 L N 1.359 121.931 121.223 -1.086 0.000 2.109 99 L HA -0.049 4.291 4.340 0.001 0.000 0.207 99 L C 2.513 179.095 176.870 -0.480 0.000 1.086 99 L CA 1.408 55.720 54.840 -0.880 0.000 0.760 99 L CB -0.475 41.122 42.059 -0.770 0.000 0.910 99 L HN 0.081 nan 8.230 nan 0.000 0.437 100 K N -0.658 119.531 120.400 -0.351 0.000 2.063 100 K HA -0.175 4.145 4.320 0.001 0.000 0.208 100 K C 2.065 178.531 176.600 -0.223 0.000 1.048 100 K CA 1.431 57.559 56.287 -0.265 0.000 0.928 100 K CB -0.372 32.006 32.500 -0.204 0.000 0.713 100 K HN 0.470 nan 8.250 nan 0.000 0.442 101 A N 1.247 123.952 122.820 -0.192 0.000 1.858 101 A HA -0.184 4.137 4.320 0.001 0.000 0.216 101 A C 2.353 179.871 177.584 -0.111 0.000 1.190 101 A CA 2.379 54.339 52.037 -0.129 0.000 0.617 101 A CB -1.252 17.686 19.000 -0.104 0.000 0.827 101 A HN 0.505 nan 8.150 nan 0.000 0.443 102 T N -1.451 112.995 114.554 -0.180 0.000 2.788 102 T HA -0.061 4.290 4.350 0.001 0.000 0.268 102 T C 1.838 176.495 174.700 -0.071 0.000 1.044 102 T CA 1.458 63.465 62.100 -0.156 0.000 1.139 102 T CB -0.535 68.170 68.868 -0.272 0.000 0.867 102 T HN 0.273 nan 8.240 nan 0.000 0.454 103 L N 0.094 121.217 121.223 -0.167 0.000 2.056 103 L HA 0.008 4.348 4.340 0.001 0.000 0.207 103 L C 3.018 179.883 176.870 -0.009 0.000 1.078 103 L CA 1.399 56.169 54.840 -0.116 0.000 0.749 103 L CB -0.391 41.538 42.059 -0.218 0.000 0.901 103 L HN 0.221 nan 8.230 nan 0.000 0.433 104 K N -0.580 119.782 120.400 -0.064 0.000 2.009 104 K HA -0.266 4.055 4.320 0.001 0.000 0.210 104 K C 2.067 178.742 176.600 0.124 0.000 1.049 104 K CA 1.988 58.263 56.287 -0.020 0.000 0.929 104 K CB -0.497 31.950 32.500 -0.088 0.000 0.714 104 K HN 0.162 nan 8.250 nan 0.000 0.440 105 Y N 1.700 121.989 120.300 -0.019 0.000 2.151 105 Y HA -0.309 4.241 4.550 0.001 0.000 0.284 105 Y C 2.101 178.024 175.900 0.038 0.000 1.166 105 Y CA 2.149 60.251 58.100 0.004 0.000 1.163 105 Y CB -0.560 37.873 38.460 -0.046 0.000 0.974 105 Y HN 0.024 nan 8.280 nan 0.000 0.511 106 T N -0.020 114.624 114.554 0.150 0.000 2.708 106 T HA -0.285 4.065 4.350 0.001 0.000 0.266 106 T C 1.322 176.040 174.700 0.031 0.000 1.037 106 T CA 1.678 63.808 62.100 0.050 0.000 1.146 106 T CB -0.903 68.029 68.868 0.108 0.000 0.865 106 T HN 0.720 nan 8.240 nan 0.000 0.435 107 W N 2.043 123.306 121.300 -0.062 0.000 2.318 107 W HA -0.170 4.491 4.660 0.001 0.000 0.313 107 W C 2.189 178.671 176.519 -0.062 0.000 1.221 107 W CA 1.525 58.852 57.345 -0.029 0.000 1.266 107 W CB -0.117 29.356 29.460 0.021 0.000 1.150 107 W HN 0.339 nan 8.180 nan 0.000 0.496 108 E N -0.186 120.202 120.200 0.314 0.000 2.028 108 E HA -0.236 4.115 4.350 0.001 0.000 0.191 108 E C 2.166 178.683 176.600 -0.138 0.000 0.988 108 E CA 1.296 57.782 56.400 0.143 0.000 0.799 108 E CB -0.323 29.455 29.700 0.131 0.000 0.755 108 E HN 0.043 nan 8.360 nan 0.000 0.447 109 K N 0.789 121.025 120.400 -0.273 0.000 2.152 109 K HA -0.110 4.210 4.320 0.001 0.000 0.206 109 K C 2.178 178.638 176.600 -0.233 0.000 1.048 109 K CA 0.794 56.891 56.287 -0.317 0.000 0.933 109 K CB -0.368 31.814 32.500 -0.530 0.000 0.721 109 K HN 0.205 nan 8.250 nan 0.000 0.447 110 L N 0.052 121.139 121.223 -0.227 0.000 2.093 110 L HA -0.106 4.235 4.340 0.001 0.000 0.208 110 L C 1.233 177.962 176.870 -0.234 0.000 1.085 110 L CA 0.849 55.562 54.840 -0.212 0.000 0.755 110 L CB -0.775 41.160 42.059 -0.207 0.000 0.904 110 L HN 0.374 nan 8.230 nan 0.000 0.435 111 G N -1.139 107.483 108.800 -0.298 0.000 2.796 111 G HA2 -0.399 3.561 3.960 0.001 0.000 0.226 111 G HA3 -0.399 3.561 3.960 0.001 0.000 0.226 111 G C 0.229 174.964 174.900 -0.275 0.000 1.381 111 G CA 0.468 45.411 45.100 -0.262 0.000 0.867 111 G HN 0.384 nan 8.290 nan 0.000 0.552 112 H N 0.246 119.158 119.070 -0.263 0.000 2.353 112 H HA 0.005 4.562 4.556 0.001 0.000 0.300 112 H C 2.526 177.762 175.328 -0.153 0.000 1.090 112 H CA 2.520 58.439 56.048 -0.215 0.000 1.327 112 H CB 0.138 29.823 29.762 -0.129 0.000 1.383 112 H HN 0.482 nan 8.280 nan 0.000 0.508 113 E N -0.355 119.730 120.200 -0.192 0.000 2.110 113 E HA -0.081 4.270 4.350 0.001 0.000 0.193 113 E C 2.519 179.017 176.600 -0.171 0.000 0.988 113 E CA 0.999 57.278 56.400 -0.202 0.000 0.804 113 E CB -0.823 28.817 29.700 -0.100 0.000 0.745 113 E HN 0.664 nan 8.360 nan 0.000 0.458 114 G N 1.217 109.916 108.800 -0.168 0.000 2.408 114 G HA2 -0.251 3.710 3.960 0.001 0.000 0.217 114 G HA3 -0.251 3.710 3.960 0.001 0.000 0.217 114 G C 1.696 176.534 174.900 -0.104 0.000 1.150 114 G CA 0.355 45.377 45.100 -0.131 0.000 0.776 114 G HN 0.172 nan 8.290 nan 0.000 0.542 115 R N 0.124 120.496 120.500 -0.213 0.000 2.092 115 R HA 0.004 4.344 4.340 0.001 0.000 0.231 115 R C 2.372 178.568 176.300 -0.173 0.000 1.119 115 R CA 0.986 56.959 56.100 -0.211 0.000 0.970 115 R CB -0.137 29.965 30.300 -0.331 0.000 0.864 115 R HN 0.257 nan 8.270 nan 0.000 0.440 116 E N 0.172 120.221 120.200 -0.252 0.000 2.150 116 E HA -0.197 4.153 4.350 0.001 0.000 0.193 116 E C 1.674 178.206 176.600 -0.112 0.000 0.985 116 E CA 0.959 57.221 56.400 -0.229 0.000 0.814 116 E CB -0.234 29.254 29.700 -0.354 0.000 0.752 116 E HN 0.397 nan 8.360 nan 0.000 0.466 117 Y N 1.486 121.687 120.300 -0.165 0.000 2.145 117 Y HA -0.194 4.357 4.550 0.002 0.000 0.286 117 Y C 2.184 178.031 175.900 -0.087 0.000 1.145 117 Y CA 1.460 59.494 58.100 -0.111 0.000 1.148 117 Y CB -0.271 38.128 38.460 -0.102 0.000 0.981 117 Y HN -0.064 nan 8.280 nan 0.000 0.507 118 L N -0.130 121.088 121.223 -0.008 0.000 2.083 118 L HA -0.213 4.128 4.340 0.001 0.000 0.209 118 L C 2.506 179.290 176.870 -0.143 0.000 1.083 118 L CA 1.451 56.247 54.840 -0.073 0.000 0.752 118 L CB -0.536 41.524 42.059 0.002 0.000 0.899 118 L HN 0.169 nan 8.230 nan 0.000 0.433 119 R N -0.164 120.259 120.500 -0.128 0.000 2.193 119 R HA -0.128 4.213 4.340 0.001 0.000 0.229 119 R C 1.380 177.603 176.300 -0.129 0.000 1.110 119 R CA 0.993 57.024 56.100 -0.114 0.000 0.988 119 R CB -0.195 30.045 30.300 -0.101 0.000 0.871 119 R HN 0.365 nan 8.270 nan 0.000 0.458 120 D N 0.341 120.627 120.400 -0.190 0.000 2.348 120 D HA 0.031 4.672 4.640 0.001 0.000 0.211 120 D C 0.342 176.513 176.300 -0.214 0.000 0.998 120 D CA 0.355 54.241 54.000 -0.190 0.000 0.873 120 D CB 0.226 40.898 40.800 -0.214 0.000 0.925 120 D HN 0.126 nan 8.370 nan 0.000 0.524 121 L N 2.168 123.235 121.223 -0.258 0.000 2.455 121 L HA 0.134 4.475 4.340 0.001 0.000 0.272 121 L C -1.961 174.842 176.870 -0.111 0.000 1.174 121 L CA -1.365 53.348 54.840 -0.212 0.000 0.869 121 L CB 0.341 42.282 42.059 -0.197 0.000 1.130 121 L HN -0.264 nan 8.230 nan 0.000 0.474 122 P HA 0.151 nan 4.420 nan 0.000 0.273 122 P C 0.554 177.794 177.300 -0.099 0.000 1.250 122 P CA -0.201 62.859 63.100 -0.067 0.000 0.793 122 P CB 0.943 32.609 31.700 -0.058 0.000 1.011 123 I N -1.239 119.228 120.570 -0.172 0.000 3.081 123 I HA 0.046 4.217 4.170 0.001 0.000 0.274 123 I C 0.118 175.822 176.117 -0.688 0.000 1.178 123 I CA 0.553 61.593 61.300 -0.434 0.000 1.460 123 I CB 0.053 37.650 38.000 -0.672 0.000 1.137 123 I HN 0.266 nan 8.210 nan 0.000 0.443 124 Y N 0.996 121.184 120.300 -0.185 0.000 2.377 124 Y HA 0.527 5.078 4.550 0.001 0.000 0.339 124 Y C -0.412 175.248 175.900 -0.400 0.000 1.011 124 Y CA -1.140 56.743 58.100 -0.363 0.000 1.093 124 Y CB 1.566 39.825 38.460 -0.335 0.000 1.201 124 Y HN -0.150 nan 8.280 nan 0.000 0.455 125 L N 4.201 125.158 121.223 -0.443 0.000 2.280 125 L HA 0.756 5.096 4.340 0.001 0.000 0.287 125 L C -1.365 175.193 176.870 -0.520 0.000 1.023 125 L CA -0.540 54.042 54.840 -0.429 0.000 0.819 125 L CB 0.856 42.630 42.059 -0.476 0.000 1.212 125 L HN 0.446 nan 8.230 nan 0.000 0.420 126 V N 5.253 124.993 119.914 -0.290 0.000 2.447 126 V HA 0.621 4.742 4.120 0.001 0.000 0.292 126 V C -0.725 175.342 176.094 -0.044 0.000 1.021 126 V CA -0.371 61.843 62.300 -0.142 0.000 0.850 126 V CB 1.199 33.022 31.823 0.000 0.000 1.005 126 V HN 0.877 nan 8.190 nan 0.000 0.426 127 D N 3.295 123.691 120.400 -0.007 0.000 2.946 127 D HA 0.649 5.290 4.640 0.001 0.000 0.337 127 D C -1.395 174.990 176.300 0.141 0.000 1.332 127 D CA -0.528 53.514 54.000 0.071 0.000 0.935 127 D CB 1.785 42.625 40.800 0.067 0.000 1.440 127 D HN 0.536 nan 8.370 nan 0.000 0.540 128 K N 0.390 120.896 120.400 0.177 0.000 2.498 128 K HA 0.638 4.958 4.320 0.001 0.000 0.254 128 K C -1.046 175.664 176.600 0.183 0.000 0.933 128 K CA -0.790 55.599 56.287 0.170 0.000 0.806 128 K CB 2.141 34.715 32.500 0.122 0.000 1.301 128 K HN 0.304 nan 8.250 nan 0.000 0.432 129 I N 2.779 123.444 120.570 0.159 0.000 2.355 129 I HA 0.329 4.499 4.170 0.001 0.000 0.288 129 I C 0.718 176.867 176.117 0.053 0.000 0.999 129 I CA 0.406 61.767 61.300 0.102 0.000 1.163 129 I CB 1.114 39.181 38.000 0.112 0.000 1.316 129 I HN 1.112 nan 8.210 nan 0.000 0.454 130 G N 6.498 115.310 108.800 0.021 0.000 2.531 130 G HA2 -0.366 3.594 3.960 0.001 0.000 0.274 130 G HA3 -0.366 3.594 3.960 0.001 0.000 0.274 130 G C 0.371 175.287 174.900 0.026 0.000 1.159 130 G CA 0.623 45.725 45.100 0.004 0.000 0.969 130 G HN 0.757 nan 8.290 nan 0.000 0.554 131 K N 0.905 121.319 120.400 0.022 0.000 2.372 131 K HA 0.330 4.650 4.320 0.001 0.000 0.200 131 K C 0.458 177.084 176.600 0.044 0.000 1.022 131 K CA 0.280 56.585 56.287 0.029 0.000 1.125 131 K CB 0.128 32.638 32.500 0.016 0.000 0.855 131 K HN 0.374 nan 8.250 nan 0.000 0.524 132 N N 2.582 121.316 118.700 0.057 0.000 2.434 132 N HA 0.066 4.806 4.740 0.001 0.000 0.272 132 N C -0.667 174.916 175.510 0.121 0.000 1.040 132 N CA -0.211 52.886 53.050 0.078 0.000 0.956 132 N CB 0.965 39.497 38.487 0.075 0.000 1.108 132 N HN 0.185 nan 8.380 nan 0.000 0.481 133 E N 1.807 122.090 120.200 0.139 0.000 2.344 133 E HA 0.178 4.529 4.350 0.001 0.000 0.270 133 E C 0.041 176.844 176.600 0.339 0.000 1.021 133 E CA -0.148 56.389 56.400 0.229 0.000 0.887 133 E CB 0.893 30.703 29.700 0.183 0.000 0.997 133 E HN 0.487 nan 8.360 nan 0.000 0.429 134 I N -0.257 120.506 120.570 0.322 0.000 2.934 134 I HA 0.622 4.793 4.170 0.001 0.000 0.306 134 I C -1.063 175.054 176.117 -0.000 0.000 1.110 134 I CA -1.088 60.342 61.300 0.215 0.000 1.019 134 I CB 1.603 39.694 38.000 0.152 0.000 1.227 134 I HN 0.266 nan 8.210 nan 0.000 0.434 135 F N 2.143 121.874 119.950 -0.365 0.000 2.565 135 F HA 0.915 5.442 4.527 0.002 0.000 0.313 135 F C -0.136 175.495 175.800 -0.282 0.000 1.091 135 F CA -0.266 57.390 58.000 -0.573 0.000 0.915 135 F CB 2.248 40.566 39.000 -1.136 0.000 1.208 135 F HN 0.864 nan 8.300 nan 0.000 0.453 136 G N 3.318 111.718 108.800 -0.666 0.000 2.682 136 G HA2 0.629 4.590 3.960 0.001 0.000 0.300 136 G HA3 0.629 4.590 3.960 0.001 0.000 0.300 136 G C -2.460 172.207 174.900 -0.388 0.000 1.391 136 G CA -0.882 44.009 45.100 -0.348 0.000 0.990 136 G HN 0.916 nan 8.290 nan 0.000 0.501 137 V N 2.027 121.862 119.914 -0.131 0.000 3.147 137 V HA 0.427 4.548 4.120 0.001 0.000 0.299 137 V C 0.549 176.631 176.094 -0.020 0.000 1.302 137 V CA -0.750 61.488 62.300 -0.103 0.000 1.015 137 V CB 1.794 33.639 31.823 0.037 0.000 1.086 137 V HN 0.898 nan 8.190 nan 0.000 0.437 138 Y N 4.154 124.373 120.300 -0.136 0.000 2.089 138 Y HA 0.063 4.613 4.550 0.001 0.000 0.282 138 Y C 1.621 177.514 175.900 -0.012 0.000 1.139 138 Y CA 2.812 60.884 58.100 -0.047 0.000 1.123 138 Y CB -0.290 38.174 38.460 0.007 0.000 0.980 138 Y HN 0.729 nan 8.280 nan 0.000 0.493 139 G N -1.022 107.738 108.800 -0.067 0.000 2.655 139 G HA2 0.240 4.201 3.960 0.001 0.000 0.217 139 G HA3 0.240 4.201 3.960 0.001 0.000 0.217 139 G C -0.202 174.662 174.900 -0.061 0.000 1.279 139 G CA 0.529 45.547 45.100 -0.136 0.000 0.870 139 G HN 0.568 nan 8.290 nan 0.000 0.560 140 S N -1.441 114.262 115.700 0.005 0.000 2.588 140 S HA 0.508 4.979 4.470 0.001 0.000 0.269 140 S C -2.686 171.950 174.600 0.060 0.000 1.157 140 S CA -0.797 57.420 58.200 0.029 0.000 0.824 140 S CB 1.785 64.996 63.200 0.019 0.000 1.126 140 S HN -0.053 nan 8.310 nan 0.000 0.464 141 P HA -0.022 nan 4.420 nan 0.000 0.218 141 P C 1.423 178.747 177.300 0.040 0.000 1.148 141 P CA 0.736 63.876 63.100 0.068 0.000 0.822 141 P CB 0.035 31.712 31.700 -0.039 0.000 0.784 142 V N -1.213 118.709 119.914 0.014 0.000 2.548 142 V HA -0.048 4.073 4.120 0.001 0.000 0.249 142 V C 1.045 177.160 176.094 0.035 0.000 1.055 142 V CA 1.264 63.570 62.300 0.011 0.000 1.065 142 V CB -0.623 31.197 31.823 -0.005 0.000 0.681 142 V HN 0.212 nan 8.190 nan 0.000 0.462 143 N N -0.989 117.736 118.700 0.042 0.000 2.621 143 N HA 0.217 4.958 4.740 0.001 0.000 0.271 143 N C -2.386 173.136 175.510 0.020 0.000 1.181 143 N CA -1.173 51.906 53.050 0.049 0.000 0.805 143 N CB 2.194 40.723 38.487 0.069 0.000 1.351 143 N HN -0.073 nan 8.380 nan 0.000 0.539 144 P HA -0.090 nan 4.420 nan 0.000 0.217 144 P C 0.648 177.774 177.300 -0.290 0.000 1.158 144 P CA 1.614 64.526 63.100 -0.313 0.000 0.887 144 P CB 0.153 31.443 31.700 -0.683 0.000 0.792 145 F N -2.086 117.952 119.950 0.146 0.000 2.622 145 F HA 0.114 4.641 4.527 0.001 0.000 0.288 145 F C 1.677 177.609 175.800 0.220 0.000 1.120 145 F CA 0.676 58.786 58.000 0.182 0.000 1.423 145 F CB -0.510 38.523 39.000 0.054 0.000 1.127 145 F HN -0.146 nan 8.300 nan 0.000 0.588 146 D N -0.403 120.180 120.400 0.305 0.000 2.407 146 D HA 0.145 4.786 4.640 0.001 0.000 0.208 146 D C 1.341 177.736 176.300 0.159 0.000 1.083 146 D CA 0.317 54.452 54.000 0.227 0.000 0.844 146 D CB 0.133 41.041 40.800 0.179 0.000 0.967 146 D HN 0.109 nan 8.370 nan 0.000 0.506 147 G N 0.921 109.798 108.800 0.128 0.000 2.483 147 G HA2 0.234 4.194 3.960 0.001 0.000 0.248 147 G HA3 0.234 4.194 3.960 0.001 0.000 0.248 147 G C -0.376 174.557 174.900 0.055 0.000 1.248 147 G CA -0.173 44.974 45.100 0.078 0.000 0.838 147 G HN -0.001 nan 8.290 nan 0.000 0.566 148 E N 1.837 122.070 120.200 0.056 0.000 2.255 148 E HA 0.336 4.686 4.350 0.001 0.000 0.256 148 E C -0.716 175.941 176.600 0.095 0.000 0.887 148 E CA -0.664 55.764 56.400 0.047 0.000 0.782 148 E CB 1.076 30.811 29.700 0.058 0.000 1.214 148 E HN 0.371 nan 8.360 nan 0.000 0.417 149 I N 6.008 126.638 120.570 0.099 0.000 2.301 149 I HA 0.198 4.369 4.170 0.001 0.000 0.292 149 I C 0.072 176.342 176.117 0.255 0.000 1.046 149 I CA -0.532 60.901 61.300 0.222 0.000 1.282 149 I CB 0.677 38.798 38.000 0.201 0.000 1.409 149 I HN 0.455 nan 8.210 nan 0.000 0.484 150 L N 8.840 130.241 121.223 0.297 0.000 2.417 150 L HA 0.359 4.700 4.340 0.001 0.000 0.268 150 L C -1.946 175.034 176.870 0.184 0.000 1.158 150 L CA -1.503 53.412 54.840 0.124 0.000 0.819 150 L CB 0.290 42.296 42.059 -0.088 0.000 1.112 150 L HN 0.366 nan 8.230 nan 0.000 0.458 151 P HA 0.154 nan 4.420 nan 0.000 0.280 151 P C -0.990 176.353 177.300 0.070 0.000 1.272 151 P CA -0.261 62.935 63.100 0.161 0.000 0.819 151 P CB 0.884 32.653 31.700 0.114 0.000 1.122 152 D N -1.853 118.597 120.400 0.084 0.000 2.746 152 D HA -0.108 4.533 4.640 0.001 0.000 0.236 152 D C -0.095 176.192 176.300 -0.022 0.000 1.129 152 D CA 1.088 55.097 54.000 0.014 0.000 0.691 152 D CB -1.061 39.696 40.800 -0.072 0.000 1.077 152 D HN 0.404 nan 8.370 nan 0.000 0.432 153 Q N -0.343 119.481 119.800 0.040 0.000 2.297 153 Q HA 0.566 4.906 4.340 0.001 0.000 0.269 153 Q C -2.009 174.010 176.000 0.032 0.000 1.051 153 Q CA -1.400 54.274 55.803 -0.215 0.000 0.869 153 Q CB 1.288 29.469 28.738 -0.928 0.000 1.346 153 Q HN 0.075 nan 8.270 nan 0.000 0.457 154 P HA 0.097 nan 4.420 nan 0.000 0.272 154 P C 0.272 177.677 177.300 0.176 0.000 1.240 154 P CA -0.059 63.090 63.100 0.082 0.000 0.791 154 P CB 0.610 32.332 31.700 0.037 0.000 0.978 155 T N 0.358 115.033 114.554 0.203 0.000 2.737 155 T HA -0.173 4.178 4.350 0.001 0.000 0.269 155 T C 1.944 176.760 174.700 0.194 0.000 1.040 155 T CA 2.393 64.644 62.100 0.252 0.000 1.142 155 T CB -0.872 68.085 68.868 0.148 0.000 0.861 155 T HN 0.680 nan 8.240 nan 0.000 0.456 156 S N 0.984 116.755 115.700 0.118 0.000 2.387 156 S HA -0.236 4.235 4.470 0.001 0.000 0.230 156 S C 1.858 176.500 174.600 0.071 0.000 1.035 156 S CA 1.342 59.593 58.200 0.086 0.000 1.014 156 S CB -1.008 62.229 63.200 0.062 0.000 0.836 156 S HN 0.632 nan 8.310 nan 0.000 0.466 157 Y N 1.798 122.024 120.300 -0.123 0.000 2.097 157 Y HA -0.177 4.374 4.550 0.001 0.000 0.282 157 Y C 2.105 177.850 175.900 -0.258 0.000 1.152 157 Y CA 1.643 59.587 58.100 -0.261 0.000 1.136 157 Y CB -0.737 37.429 38.460 -0.489 0.000 0.975 157 Y HN 0.239 nan 8.280 nan 0.000 0.498 158 Y N 0.491 120.870 120.300 0.131 0.000 2.293 158 Y HA -0.131 4.420 4.550 0.001 0.000 0.291 158 Y C 2.621 178.539 175.900 0.031 0.000 1.137 158 Y CA 1.448 59.573 58.100 0.041 0.000 1.202 158 Y CB -0.802 37.739 38.460 0.136 0.000 0.990 158 Y HN 0.296 nan 8.280 nan 0.000 0.537 159 E N 0.368 120.682 120.200 0.189 0.000 2.077 159 E HA -0.216 4.134 4.350 0.001 0.000 0.193 159 E C 2.312 179.031 176.600 0.198 0.000 0.989 159 E CA 1.090 57.618 56.400 0.214 0.000 0.800 159 E CB -0.155 29.639 29.700 0.157 0.000 0.746 159 E HN 0.404 nan 8.360 nan 0.000 0.452 160 A N 0.745 123.598 122.820 0.054 0.000 1.969 160 A HA -0.097 4.224 4.320 0.001 0.000 0.218 160 A C 2.087 179.622 177.584 -0.082 0.000 1.169 160 A CA 0.945 52.971 52.037 -0.018 0.000 0.635 160 A CB -0.404 18.553 19.000 -0.072 0.000 0.810 160 A HN 0.323 nan 8.150 nan 0.000 0.445 161 I N -1.634 118.866 120.570 -0.117 0.000 2.500 161 I HA -0.157 4.013 4.170 0.001 0.000 0.252 161 I C 2.474 178.567 176.117 -0.039 0.000 1.142 161 I CA 1.300 62.531 61.300 -0.115 0.000 1.451 161 I CB -0.083 37.822 38.000 -0.158 0.000 1.093 161 I HN 0.355 nan 8.210 nan 0.000 0.430 162 M N 0.398 120.018 119.600 0.033 0.000 2.349 162 M HA -0.058 4.422 4.480 0.001 0.000 0.266 162 M C 2.174 178.442 176.300 -0.053 0.000 1.076 162 M CA 1.415 56.752 55.300 0.063 0.000 1.126 162 M CB -0.340 32.372 32.600 0.186 0.000 1.392 162 M HN -0.057 nan 8.290 nan 0.000 0.440 163 R N 0.145 120.530 120.500 -0.192 0.000 2.112 163 R HA -0.164 4.176 4.340 0.001 0.000 0.242 163 R C -1.022 175.050 176.300 -0.381 0.000 1.137 163 R CA 2.164 57.902 56.100 -0.603 0.000 0.944 163 R CB -1.602 28.335 30.300 -0.604 0.000 0.857 163 R HN 0.265 nan 8.270 nan 0.000 0.435 164 P HA -0.082 nan 4.420 nan 0.000 0.228 164 P C 0.081 177.275 177.300 -0.177 0.000 1.151 164 P CA 1.102 64.089 63.100 -0.189 0.000 0.770 164 P CB 0.209 31.817 31.700 -0.153 0.000 0.786 165 V N -4.026 115.800 119.914 -0.146 0.000 2.909 165 V HA 0.221 4.342 4.120 0.001 0.000 0.362 165 V C 1.322 177.444 176.094 0.048 0.000 1.356 165 V CA -0.497 61.769 62.300 -0.057 0.000 1.195 165 V CB -0.458 31.275 31.823 -0.151 0.000 1.256 165 V HN 0.059 nan 8.190 nan 0.000 0.567 166 K N 1.483 121.844 120.400 -0.065 0.000 2.515 166 K HA -0.099 4.222 4.320 0.001 0.000 0.196 166 K C 1.428 178.013 176.600 -0.025 0.000 1.038 166 K CA 1.532 57.815 56.287 -0.007 0.000 0.967 166 K CB -0.035 32.415 32.500 -0.083 0.000 0.780 166 K HN 0.801 nan 8.250 nan 0.000 0.483 167 E N 0.254 120.365 120.200 -0.150 0.000 2.427 167 E HA -0.094 4.257 4.350 0.001 0.000 0.196 167 E C -0.392 175.997 176.600 -0.352 0.000 1.028 167 E CA 0.093 56.323 56.400 -0.283 0.000 0.864 167 E CB -0.241 29.202 29.700 -0.428 0.000 0.813 167 E HN 0.369 nan 8.360 nan 0.000 0.514 168 Y N 1.264 121.570 120.300 0.010 0.000 2.352 168 Y HA 0.170 4.721 4.550 0.001 0.000 0.326 168 Y C 1.424 177.362 175.900 0.063 0.000 1.166 168 Y CA -0.864 57.266 58.100 0.051 0.000 1.182 168 Y CB 1.223 39.733 38.460 0.083 0.000 1.216 168 Y HN -0.163 nan 8.280 nan 0.000 0.474 169 E N 1.583 121.913 120.200 0.217 0.000 2.208 169 E HA -0.077 4.274 4.350 0.001 0.000 0.193 169 E C -0.085 176.609 176.600 0.157 0.000 0.988 169 E CA 0.918 57.408 56.400 0.150 0.000 0.828 169 E CB 0.368 30.137 29.700 0.114 0.000 0.763 169 E HN 0.652 nan 8.360 nan 0.000 0.478 170 M N 0.462 120.177 119.600 0.192 0.000 2.421 170 M HA 0.291 4.771 4.480 0.001 0.000 0.287 170 M C -2.024 174.372 176.300 0.159 0.000 1.183 170 M CA -0.908 54.486 55.300 0.156 0.000 0.916 170 M CB 2.027 34.708 32.600 0.134 0.000 1.701 170 M HN -0.048 nan 8.290 nan 0.000 0.470 171 L N 5.766 127.071 121.223 0.137 0.000 2.305 171 L HA 0.634 4.974 4.340 0.001 0.000 0.284 171 L C -1.995 174.941 176.870 0.110 0.000 1.013 171 L CA -0.228 54.691 54.840 0.132 0.000 0.819 171 L CB 1.406 43.542 42.059 0.128 0.000 1.227 171 L HN 0.729 nan 8.230 nan 0.000 0.417 172 L N 6.665 127.939 121.223 0.085 0.000 2.287 172 L HA 0.750 5.090 4.340 0.001 0.000 0.287 172 L C -0.507 176.393 176.870 0.050 0.000 1.022 172 L CA -0.894 53.989 54.840 0.072 0.000 0.814 172 L CB 1.606 43.700 42.059 0.057 0.000 1.217 172 L HN 0.561 nan 8.230 nan 0.000 0.420 173 V N -0.344 119.602 119.914 0.054 0.000 3.078 173 V HA 0.775 4.896 4.120 0.001 0.000 0.311 173 V C 0.198 176.283 176.094 -0.015 0.000 1.138 173 V CA -0.371 61.934 62.300 0.010 0.000 1.007 173 V CB 1.734 33.565 31.823 0.013 0.000 1.045 173 V HN 0.725 nan 8.190 nan 0.000 0.432 174 A N 1.138 123.889 122.820 -0.115 0.000 2.085 174 A HA 0.161 4.482 4.320 0.001 0.000 0.208 174 A C 2.092 179.530 177.584 -0.243 0.000 1.191 174 A CA 1.122 53.079 52.037 -0.134 0.000 0.799 174 A CB -0.503 18.447 19.000 -0.084 0.000 0.877 174 A HN 1.591 nan 8.150 nan 0.000 0.473 175 S N 0.967 116.444 115.700 -0.373 0.000 2.402 175 S HA -0.110 4.360 4.470 0.001 0.000 0.233 175 S C -0.526 174.002 174.600 -0.120 0.000 1.030 175 S CA 1.681 59.697 58.200 -0.308 0.000 1.003 175 S CB -1.649 61.392 63.200 -0.267 0.000 0.813 175 S HN 0.397 nan 8.310 nan 0.000 0.477 176 P HA 0.035 nan 4.420 nan 0.000 0.222 176 P C 0.797 178.118 177.300 0.035 0.000 1.147 176 P CA 0.944 64.078 63.100 0.057 0.000 0.790 176 P CB -0.043 31.720 31.700 0.104 0.000 0.780 177 R N -5.186 115.267 120.500 -0.078 0.000 3.961 177 R HA -0.205 4.136 4.340 0.001 0.000 0.457 177 R C -0.222 175.896 176.300 -0.303 0.000 0.854 177 R CA 1.519 57.483 56.100 -0.227 0.000 1.601 177 R CB -2.593 27.485 30.300 -0.370 0.000 2.259 177 R HN 0.353 nan 8.270 nan 0.000 0.486 178 Y N 0.252 120.523 120.300 -0.047 0.000 2.562 178 Y HA 0.468 5.019 4.550 0.001 0.000 0.343 178 Y C -1.932 173.875 175.900 -0.156 0.000 1.025 178 Y CA -2.683 55.368 58.100 -0.080 0.000 1.082 178 Y CB 1.188 39.597 38.460 -0.085 0.000 1.264 178 Y HN -0.236 nan 8.280 nan 0.000 0.478 179 P HA 0.071 nan 4.420 nan 0.000 0.264 179 P C -1.277 175.763 177.300 -0.432 0.000 1.193 179 P CA 0.364 63.081 63.100 -0.639 0.000 0.763 179 P CB 0.427 31.255 31.700 -1.454 0.000 0.810 180 L N 3.737 124.859 121.223 -0.169 0.000 2.436 180 L HA 0.648 4.989 4.340 0.001 0.000 0.268 180 L C -1.339 175.611 176.870 0.132 0.000 0.974 180 L CA -0.260 54.551 54.840 -0.049 0.000 0.826 180 L CB 2.384 44.413 42.059 -0.050 0.000 1.291 180 L HN 0.110 nan 8.230 nan 0.000 0.406 181 D N 4.198 124.643 120.400 0.076 0.000 2.472 181 D HA 0.536 5.177 4.640 0.001 0.000 0.248 181 D C -1.306 174.985 176.300 -0.016 0.000 1.271 181 D CA 0.027 54.094 54.000 0.112 0.000 0.888 181 D CB 1.324 42.270 40.800 0.243 0.000 1.337 181 D HN 0.726 nan 8.370 nan 0.000 0.526 182 A N 3.012 125.759 122.820 -0.123 0.000 2.253 182 A HA 0.608 4.928 4.320 0.001 0.000 0.316 182 A C -0.010 177.561 177.584 -0.021 0.000 1.327 182 A CA -0.701 51.248 52.037 -0.148 0.000 0.917 182 A CB 0.487 19.200 19.000 -0.479 0.000 1.162 182 A HN 0.490 nan 8.150 nan 0.000 0.535 183 M N 3.805 123.416 119.600 0.019 0.000 2.211 183 M HA 0.513 4.994 4.480 0.001 0.000 0.356 183 M C 0.396 176.728 176.300 0.054 0.000 1.216 183 M CA 0.356 55.679 55.300 0.038 0.000 1.134 183 M CB 0.571 33.189 32.600 0.030 0.000 1.564 183 M HN 0.825 nan 8.290 nan 0.000 0.463 184 T N 1.636 116.224 114.554 0.056 0.000 2.838 184 T HA 0.468 4.819 4.350 0.001 0.000 0.292 184 T C 0.851 175.528 174.700 -0.038 0.000 1.113 184 T CA -0.474 61.649 62.100 0.039 0.000 1.008 184 T CB 0.877 69.811 68.868 0.111 0.000 1.259 184 T HN 0.858 nan 8.240 nan 0.000 0.520 185 M N -0.311 119.182 119.600 -0.178 0.000 2.460 185 M HA 0.146 4.627 4.480 0.001 0.000 0.263 185 M C 0.485 176.590 176.300 -0.325 0.000 1.071 185 M CA 1.182 56.300 55.300 -0.303 0.000 1.096 185 M CB -0.795 31.518 32.600 -0.477 0.000 1.408 185 M HN 0.668 nan 8.290 nan 0.000 0.463 186 Y N 1.223 121.541 120.300 0.031 0.000 2.485 186 Y HA 0.578 5.129 4.550 0.001 0.000 0.260 186 Y C 1.159 177.083 175.900 0.040 0.000 1.173 186 Y CA -0.090 58.025 58.100 0.026 0.000 1.252 186 Y CB 0.470 38.943 38.460 0.021 0.000 1.123 186 Y HN 0.504 nan 8.280 nan 0.000 0.524 187 G N 0.679 109.567 108.800 0.147 0.000 2.353 187 G HA2 -0.021 3.940 3.960 0.001 0.000 0.615 187 G HA3 -0.021 3.940 3.960 0.001 0.000 0.615 187 G C -1.405 173.563 174.900 0.113 0.000 1.280 187 G CA -1.349 43.827 45.100 0.127 0.000 1.000 187 G HN 0.080 nan 8.290 nan 0.000 0.516 188 R N -0.842 119.719 120.500 0.102 0.000 2.346 188 R HA 0.594 4.935 4.340 0.001 0.000 0.311 188 R C -0.216 176.136 176.300 0.087 0.000 0.983 188 R CA -0.664 55.485 56.100 0.083 0.000 0.880 188 R CB 1.987 32.327 30.300 0.066 0.000 1.100 188 R HN 0.387 nan 8.270 nan 0.000 0.453 189 V N 4.630 124.580 119.914 0.060 0.000 2.383 189 V HA 0.308 4.429 4.120 0.001 0.000 0.275 189 V C -0.182 175.924 176.094 0.021 0.000 1.036 189 V CA -0.472 61.861 62.300 0.055 0.000 0.889 189 V CB 1.486 33.349 31.823 0.067 0.000 0.985 189 V HN 0.447 nan 8.190 nan 0.000 0.459 190 V N 4.313 124.270 119.914 0.072 0.000 2.735 190 V HA 0.512 4.633 4.120 0.001 0.000 0.310 190 V C -0.484 175.687 176.094 0.129 0.000 1.061 190 V CA -0.579 61.787 62.300 0.110 0.000 0.913 190 V CB 2.103 34.005 31.823 0.131 0.000 1.005 190 V HN 0.957 nan 8.190 nan 0.000 0.428 191 C N 6.948 126.349 119.300 0.168 0.000 2.431 191 C HA 0.612 5.073 4.460 0.001 0.000 0.321 191 C C -1.493 173.659 174.990 0.269 0.000 1.202 191 C CA -1.540 57.570 59.018 0.154 0.000 1.398 191 C CB 2.077 29.870 27.740 0.089 0.000 2.047 191 C HN 0.801 nan 8.230 nan 0.000 0.465 192 P HA 0.219 nan 4.420 nan 0.000 0.241 192 P C 0.700 178.174 177.300 0.290 0.000 1.191 192 P CA 1.739 65.058 63.100 0.365 0.000 0.771 192 P CB 0.160 32.031 31.700 0.285 0.000 0.929 193 G N -0.295 108.599 108.800 0.157 0.000 2.500 193 G HA2 -0.079 3.881 3.960 0.001 0.000 0.209 193 G HA3 -0.079 3.881 3.960 0.001 0.000 0.209 193 G C -1.180 173.780 174.900 0.101 0.000 1.283 193 G CA -0.211 44.937 45.100 0.081 0.000 0.960 193 G HN 0.329 nan 8.290 nan 0.000 0.528 194 S N -0.553 115.220 115.700 0.122 0.000 2.519 194 S HA 0.636 5.107 4.470 0.001 0.000 0.309 194 S C 1.472 176.260 174.600 0.314 0.000 1.100 194 S CA -0.513 57.788 58.200 0.168 0.000 1.059 194 S CB 0.902 64.127 63.200 0.042 0.000 1.008 194 S HN 0.685 nan 8.310 nan 0.000 0.478 195 I N 4.181 124.896 120.570 0.242 0.000 2.141 195 I HA 0.080 4.250 4.170 0.001 0.000 0.236 195 I C 2.027 178.260 176.117 0.194 0.000 1.071 195 I CA 1.729 63.148 61.300 0.199 0.000 1.345 195 I CB -1.087 36.979 38.000 0.110 0.000 1.066 195 I HN 0.831 nan 8.210 nan 0.000 0.406 196 G N -1.504 107.374 108.800 0.132 0.000 3.528 196 G HA2 0.109 4.069 3.960 0.001 0.000 0.266 196 G HA3 0.109 4.069 3.960 0.001 0.000 0.266 196 G C 0.179 175.139 174.900 0.100 0.000 1.004 196 G CA -0.125 44.974 45.100 -0.001 0.000 0.853 196 G HN 0.218 nan 8.290 nan 0.000 0.501 197 F N 2.418 122.342 119.950 -0.044 0.000 2.307 197 F HA 0.414 4.942 4.527 0.002 0.000 0.369 197 F C -2.404 173.215 175.800 -0.302 0.000 1.076 197 F CA -2.933 55.087 58.000 0.033 0.000 1.149 197 F CB 2.110 41.169 39.000 0.098 0.000 1.410 197 F HN -0.105 nan 8.300 nan 0.000 0.481 198 P HA 0.002 nan 4.420 nan 0.000 0.263 198 P C -2.149 175.085 177.300 -0.109 0.000 1.195 198 P CA -0.801 62.095 63.100 -0.339 0.000 0.762 198 P CB 0.546 32.236 31.700 -0.017 0.000 0.799 199 P HA 0.103 nan 4.420 nan 0.000 0.234 199 P C 0.039 177.349 177.300 0.018 0.000 1.175 199 P CA 0.886 63.848 63.100 -0.230 0.000 0.801 199 P CB 0.698 31.995 31.700 -0.670 0.000 0.891 200 A N -0.163 122.715 122.820 0.097 0.000 2.791 200 A HA 0.586 4.907 4.320 0.001 0.000 0.309 200 A C -0.717 176.965 177.584 0.163 0.000 1.200 200 A CA -0.794 51.344 52.037 0.169 0.000 0.635 200 A CB 0.358 19.494 19.000 0.227 0.000 1.393 200 A HN 0.033 nan 8.150 nan 0.000 0.557 201 R N 0.420 121.013 120.500 0.154 0.000 2.649 201 R HA 0.488 4.829 4.340 0.001 0.000 0.270 201 R C -0.702 175.661 176.300 0.105 0.000 1.105 201 R CA 0.393 56.557 56.100 0.107 0.000 1.193 201 R CB 0.020 30.379 30.300 0.099 0.000 1.120 201 R HN 0.689 nan 8.270 nan 0.000 0.561 202 E N -0.279 119.961 120.200 0.068 0.000 2.269 202 E HA -0.301 4.050 4.350 0.001 0.000 0.223 202 E C -0.526 176.107 176.600 0.055 0.000 1.244 202 E CA 0.907 57.330 56.400 0.038 0.000 0.713 202 E CB -1.753 27.961 29.700 0.023 0.000 1.178 202 E HN 0.756 nan 8.360 nan 0.000 0.370 203 H N 1.212 120.281 119.070 -0.002 0.000 2.732 203 H HA 0.266 4.823 4.556 0.001 0.000 0.351 203 H C 0.000 175.344 175.328 0.026 0.000 1.090 203 H CA 0.393 56.466 56.048 0.041 0.000 1.431 203 H CB 0.675 30.496 29.762 0.098 0.000 1.447 203 H HN 0.083 nan 8.280 nan 0.000 0.582 204 K N 2.845 122.874 120.400 -0.618 0.000 2.324 204 K HA 0.437 4.758 4.320 0.001 0.000 0.253 204 K C -0.743 175.565 176.600 -0.485 0.000 0.932 204 K CA -0.974 55.097 56.287 -0.359 0.000 0.799 204 K CB 2.175 34.572 32.500 -0.172 0.000 1.154 204 K HN 0.669 nan 8.250 nan 0.000 0.425 205 A N 2.198 125.016 122.820 -0.004 0.000 2.545 205 A HA 0.140 4.461 4.320 0.001 0.000 0.253 205 A C -0.270 177.372 177.584 0.096 0.000 1.074 205 A CA 0.524 52.592 52.037 0.051 0.000 0.760 205 A CB -0.312 18.723 19.000 0.059 0.000 1.005 205 A HN 0.582 nan 8.150 nan 0.000 0.506 206 T N 3.083 117.724 114.554 0.145 0.000 2.841 206 T HA 0.714 5.064 4.350 0.001 0.000 0.283 206 T C -0.534 174.347 174.700 0.301 0.000 1.000 206 T CA -0.084 62.100 62.100 0.139 0.000 0.977 206 T CB 0.822 69.728 68.868 0.063 0.000 0.979 206 T HN 0.816 nan 8.240 nan 0.000 0.446 207 F N -0.213 119.803 119.950 0.111 0.000 2.789 207 F HA 0.934 5.462 4.527 0.002 0.000 0.319 207 F C -1.267 174.620 175.800 0.145 0.000 1.168 207 F CA -1.822 56.252 58.000 0.124 0.000 0.934 207 F CB 0.728 39.769 39.000 0.069 0.000 1.375 207 F HN 0.696 nan 8.300 nan 0.000 0.480 208 A N 1.092 124.057 122.820 0.241 0.000 2.413 208 A HA 0.865 5.186 4.320 0.001 0.000 0.307 208 A C -1.837 175.766 177.584 0.031 0.000 1.087 208 A CA -0.913 51.107 52.037 -0.027 0.000 0.750 208 A CB 1.624 20.570 19.000 -0.090 0.000 1.296 208 A HN 0.830 nan 8.150 nan 0.000 0.423 209 L N 2.082 123.236 121.223 -0.116 0.000 2.343 209 L HA 0.589 4.929 4.340 0.001 0.000 0.278 209 L C -0.522 176.406 176.870 0.096 0.000 0.996 209 L CA -0.923 53.904 54.840 -0.021 0.000 0.831 209 L CB 1.665 43.596 42.059 -0.214 0.000 1.232 209 L HN 0.583 nan 8.230 nan 0.000 0.413 210 V N 2.052 122.061 119.914 0.158 0.000 2.459 210 V HA 0.358 4.479 4.120 0.001 0.000 0.295 210 V C -0.198 175.967 176.094 0.117 0.000 1.029 210 V CA -0.495 61.883 62.300 0.131 0.000 0.874 210 V CB 1.826 33.671 31.823 0.037 0.000 0.985 210 V HN 0.720 nan 8.190 nan 0.000 0.438 211 D N 4.972 125.354 120.400 -0.030 0.000 2.412 211 D HA 0.184 4.824 4.640 0.001 0.000 0.257 211 D C 1.139 177.295 176.300 -0.239 0.000 1.217 211 D CA 0.748 54.485 54.000 -0.438 0.000 0.897 211 D CB 1.893 42.468 40.800 -0.375 0.000 1.132 211 D HN 0.875 nan 8.370 nan 0.000 0.493 212 A N 4.559 127.229 122.820 -0.250 0.000 2.070 212 A HA -0.164 4.157 4.320 0.001 0.000 0.220 212 A C 1.888 179.409 177.584 -0.106 0.000 1.159 212 A CA 0.991 52.949 52.037 -0.131 0.000 0.656 212 A CB -0.011 18.920 19.000 -0.115 0.000 0.800 212 A HN 0.585 nan 8.150 nan 0.000 0.453 213 E N -0.824 119.289 120.200 -0.145 0.000 2.099 213 E HA -0.063 4.288 4.350 0.001 0.000 0.191 213 E C 2.109 178.662 176.600 -0.078 0.000 0.962 213 E CA 1.706 58.045 56.400 -0.102 0.000 0.826 213 E CB -0.063 29.566 29.700 -0.118 0.000 0.788 213 E HN 0.665 nan 8.360 nan 0.000 0.461 214 T N -1.944 112.552 114.554 -0.097 0.000 3.040 214 T HA 0.194 4.545 4.350 0.001 0.000 0.250 214 T C 1.387 176.062 174.700 -0.041 0.000 1.058 214 T CA 0.035 62.098 62.100 -0.062 0.000 0.988 214 T CB 0.248 69.077 68.868 -0.065 0.000 0.993 214 T HN 0.217 nan 8.240 nan 0.000 0.519 215 L N -0.157 121.037 121.223 -0.049 0.000 4.813 215 L HA -0.228 4.113 4.340 0.001 0.000 0.434 215 L C 0.547 177.412 176.870 -0.009 0.000 1.106 215 L CA 1.094 55.925 54.840 -0.016 0.000 0.991 215 L CB -1.601 40.464 42.059 0.011 0.000 2.005 215 L HN 0.600 nan 8.230 nan 0.000 0.817 216 K N 0.461 120.851 120.400 -0.016 0.000 2.295 216 K HA 0.479 4.800 4.320 0.001 0.000 0.270 216 K C -0.226 176.370 176.600 -0.006 0.000 1.011 216 K CA -0.436 55.850 56.287 -0.002 0.000 0.953 216 K CB 1.334 33.840 32.500 0.010 0.000 0.956 216 K HN -0.003 nan 8.250 nan 0.000 0.477 217 V N 3.062 122.933 119.914 -0.071 0.000 2.435 217 V HA 0.316 4.437 4.120 0.001 0.000 0.290 217 V C -0.300 175.583 176.094 -0.351 0.000 1.030 217 V CA -0.703 61.459 62.300 -0.230 0.000 0.881 217 V CB 1.158 32.756 31.823 -0.375 0.000 0.983 217 V HN 0.857 nan 8.190 nan 0.000 0.445 218 K N 3.904 124.083 120.400 -0.368 0.000 2.292 218 K HA 0.643 4.964 4.320 0.001 0.000 0.257 218 K C -1.542 174.734 176.600 -0.540 0.000 0.940 218 K CA -0.484 55.604 56.287 -0.331 0.000 0.811 218 K CB 1.222 33.627 32.500 -0.158 0.000 1.120 218 K HN 0.459 nan 8.250 nan 0.000 0.428 219 F N 4.465 124.337 119.950 -0.131 0.000 2.443 219 F HA 0.459 4.986 4.527 0.001 0.000 0.335 219 F C 0.106 175.711 175.800 -0.325 0.000 1.104 219 F CA -1.024 56.852 58.000 -0.208 0.000 1.013 219 F CB 1.152 40.081 39.000 -0.120 0.000 1.136 219 F HN 0.161 nan 8.300 nan 0.000 0.470 220 I N 2.326 122.651 120.570 -0.408 0.000 2.474 220 I HA 0.363 4.534 4.170 0.001 0.000 0.294 220 I C -0.558 175.297 176.117 -0.435 0.000 1.005 220 I CA -0.892 60.059 61.300 -0.581 0.000 1.113 220 I CB 1.790 39.094 38.000 -1.159 0.000 1.289 220 I HN 0.650 nan 8.210 nan 0.000 0.436 221 E N 3.926 123.999 120.200 -0.212 0.000 2.234 221 E HA 0.591 4.942 4.350 0.001 0.000 0.266 221 E C -1.387 175.190 176.600 -0.038 0.000 0.877 221 E CA -0.615 55.726 56.400 -0.098 0.000 0.758 221 E CB 3.451 33.106 29.700 -0.075 0.000 1.170 221 E HN 0.313 nan 8.360 nan 0.000 0.415 222 V N 3.137 123.069 119.914 0.030 0.000 2.686 222 V HA 0.241 4.361 4.120 0.001 0.000 0.306 222 V C -0.746 175.392 176.094 0.074 0.000 1.065 222 V CA -0.554 61.782 62.300 0.059 0.000 0.894 222 V CB 1.846 33.742 31.823 0.123 0.000 1.004 222 V HN 0.641 nan 8.190 nan 0.000 0.424 223 E N 4.911 125.126 120.200 0.026 0.000 2.392 223 E HA 0.395 4.745 4.350 0.001 0.000 0.259 223 E C -1.480 175.166 176.600 0.076 0.000 1.108 223 E CA 0.028 56.417 56.400 -0.018 0.000 0.916 223 E CB 1.255 30.916 29.700 -0.065 0.000 0.989 223 E HN 0.729 nan 8.360 nan 0.000 0.432 224 Y N -1.942 118.317 120.300 -0.070 0.000 2.609 224 Y HA 0.325 4.875 4.550 0.001 0.000 0.336 224 Y C -1.177 174.681 175.900 -0.070 0.000 1.129 224 Y CA -1.650 56.398 58.100 -0.086 0.000 1.040 224 Y CB 0.885 39.277 38.460 -0.115 0.000 1.310 224 Y HN 0.286 nan 8.280 nan 0.000 0.460 225 D N 1.670 122.104 120.400 0.056 0.000 2.336 225 D HA 0.237 4.878 4.640 0.001 0.000 0.249 225 D C 0.198 176.515 176.300 0.027 0.000 1.213 225 D CA -0.111 53.886 54.000 -0.005 0.000 0.870 225 D CB 1.197 42.008 40.800 0.019 0.000 1.076 225 D HN 0.652 nan 8.370 nan 0.000 0.483 226 K N 2.863 123.225 120.400 -0.063 0.000 2.305 226 K HA -0.063 4.257 4.320 0.001 0.000 0.199 226 K C 1.499 178.126 176.600 0.045 0.000 1.047 226 K CA 0.271 56.522 56.287 -0.060 0.000 0.976 226 K CB 0.249 32.636 32.500 -0.189 0.000 0.765 226 K HN 0.141 nan 8.250 nan 0.000 0.474 227 K N 2.080 122.544 120.400 0.106 0.000 2.057 227 K HA -0.135 4.186 4.320 0.001 0.000 0.207 227 K C 1.834 178.505 176.600 0.118 0.000 1.049 227 K CA 1.183 57.554 56.287 0.139 0.000 0.931 227 K CB -0.303 32.261 32.500 0.106 0.000 0.714 227 K HN 0.170 nan 8.250 nan 0.000 0.440 228 I N -1.620 119.014 120.570 0.107 0.000 2.493 228 I HA -0.089 4.081 4.170 0.001 0.000 0.254 228 I C 1.837 178.069 176.117 0.191 0.000 1.160 228 I CA 1.383 62.763 61.300 0.133 0.000 1.445 228 I CB -0.407 37.667 38.000 0.123 0.000 1.086 228 I HN 0.009 nan 8.210 nan 0.000 0.433 229 I N 0.847 121.527 120.570 0.182 0.000 2.286 229 I HA -0.172 3.998 4.170 0.001 0.000 0.245 229 I C 2.687 178.896 176.117 0.153 0.000 1.104 229 I CA 1.411 62.851 61.300 0.233 0.000 1.397 229 I CB -0.490 37.587 38.000 0.128 0.000 1.072 229 I HN 0.375 nan 8.210 nan 0.000 0.417 230 E N 1.316 121.585 120.200 0.116 0.000 2.051 230 E HA -0.271 4.080 4.350 0.001 0.000 0.192 230 E C 1.606 178.269 176.600 0.104 0.000 0.991 230 E CA 1.706 58.182 56.400 0.126 0.000 0.799 230 E CB 0.080 29.899 29.700 0.199 0.000 0.748 230 E HN 0.393 nan 8.360 nan 0.000 0.449 231 D N -0.020 120.442 120.400 0.103 0.000 2.117 231 D HA -0.176 4.464 4.640 0.001 0.000 0.197 231 D C 2.085 178.416 176.300 0.052 0.000 0.987 231 D CA 0.941 54.988 54.000 0.077 0.000 0.829 231 D CB -0.282 40.567 40.800 0.082 0.000 0.961 231 D HN 0.040 nan 8.370 nan 0.000 0.460 232 R N 0.936 121.469 120.500 0.055 0.000 2.075 232 R HA 0.002 4.343 4.340 0.001 0.000 0.232 232 R C 2.255 178.512 176.300 -0.072 0.000 1.126 232 R CA 0.818 56.906 56.100 -0.020 0.000 0.963 232 R CB -0.785 29.461 30.300 -0.090 0.000 0.858 232 R HN 0.199 nan 8.270 nan 0.000 0.435 233 I N 0.360 120.906 120.570 -0.041 0.000 2.163 233 I HA -0.312 3.859 4.170 0.001 0.000 0.243 233 I C 2.200 178.279 176.117 -0.063 0.000 1.085 233 I CA 1.604 62.859 61.300 -0.076 0.000 1.347 233 I CB -0.280 37.718 38.000 -0.003 0.000 1.044 233 I HN 0.185 nan 8.210 nan 0.000 0.408 234 K N 0.448 120.841 120.400 -0.012 0.000 2.002 234 K HA -0.206 4.114 4.320 0.001 0.000 0.209 234 K C 2.096 178.690 176.600 -0.011 0.000 1.048 234 K CA 1.402 57.688 56.287 -0.003 0.000 0.930 234 K CB -0.337 32.177 32.500 0.023 0.000 0.714 234 K HN 0.122 nan 8.250 nan 0.000 0.438 235 L N 1.630 122.849 121.223 -0.007 0.000 2.079 235 L HA -0.158 4.183 4.340 0.001 0.000 0.210 235 L C 1.509 178.373 176.870 -0.009 0.000 1.081 235 L CA 1.873 56.713 54.840 -0.001 0.000 0.752 235 L CB -0.150 41.913 42.059 0.008 0.000 0.896 235 L HN 0.114 nan 8.230 nan 0.000 0.433 236 E N -0.114 120.061 120.200 -0.042 0.000 2.502 236 E HA -0.103 4.248 4.350 0.001 0.000 0.194 236 E C 0.666 177.232 176.600 -0.056 0.000 1.062 236 E CA 0.194 56.569 56.400 -0.042 0.000 0.867 236 E CB 0.170 29.782 29.700 -0.146 0.000 0.888 236 E HN 0.350 nan 8.360 nan 0.000 0.510 237 K N -0.350 120.017 120.400 -0.055 0.000 3.339 237 K HA -0.148 4.173 4.320 0.001 0.000 0.299 237 K C -0.291 176.264 176.600 -0.075 0.000 1.270 237 K CA 0.203 56.464 56.287 -0.044 0.000 0.875 237 K CB -1.818 30.674 32.500 -0.014 0.000 1.298 237 K HN 0.108 nan 8.250 nan 0.000 0.485 238 L N 0.805 121.948 121.223 -0.133 0.000 2.453 238 L HA 0.305 4.646 4.340 0.001 0.000 0.261 238 L C -1.490 175.327 176.870 -0.089 0.000 1.179 238 L CA -2.010 52.735 54.840 -0.158 0.000 0.813 238 L CB 0.123 42.017 42.059 -0.275 0.000 1.110 238 L HN -0.086 nan 8.230 nan 0.000 0.466 239 P HA -0.071 nan 4.420 nan 0.000 0.265 239 P C 0.186 177.471 177.300 -0.026 0.000 1.187 239 P CA 0.087 63.167 63.100 -0.033 0.000 0.766 239 P CB 0.558 32.255 31.700 -0.005 0.000 0.820 240 E N 2.405 122.600 120.200 -0.008 0.000 2.209 240 E HA -0.260 4.091 4.350 0.001 0.000 0.196 240 E C 1.587 178.191 176.600 0.008 0.000 0.993 240 E CA 1.373 57.780 56.400 0.013 0.000 0.819 240 E CB -0.328 29.383 29.700 0.019 0.000 0.745 240 E HN 0.396 nan 8.360 nan 0.000 0.477 241 E N -0.448 119.734 120.200 -0.030 0.000 2.160 241 E HA -0.133 4.218 4.350 0.001 0.000 0.195 241 E C 1.789 178.314 176.600 -0.125 0.000 0.991 241 E CA 1.249 57.592 56.400 -0.094 0.000 0.810 241 E CB -0.204 29.391 29.700 -0.174 0.000 0.742 241 E HN 0.230 nan 8.360 nan 0.000 0.466 242 V N 0.547 120.402 119.914 -0.098 0.000 2.515 242 V HA -0.209 3.911 4.120 0.001 0.000 0.250 242 V C 2.272 178.374 176.094 0.012 0.000 1.058 242 V CA 1.616 63.842 62.300 -0.124 0.000 1.064 242 V CB -0.414 31.310 31.823 -0.165 0.000 0.675 242 V HN 0.318 nan 8.190 nan 0.000 0.461 243 I N 0.024 120.633 120.570 0.066 0.000 2.353 243 I HA -0.194 3.977 4.170 0.001 0.000 0.248 243 I C 2.543 178.789 176.117 0.214 0.000 1.119 243 I CA 1.494 62.882 61.300 0.146 0.000 1.417 243 I CB -0.405 37.702 38.000 0.178 0.000 1.078 243 I HN 0.276 nan 8.210 nan 0.000 0.421 244 K N 1.892 122.406 120.400 0.191 0.000 2.097 244 K HA -0.168 4.153 4.320 0.001 0.000 0.206 244 K C 2.103 178.863 176.600 0.267 0.000 1.049 244 K CA 1.497 57.952 56.287 0.279 0.000 0.933 244 K CB -0.070 32.515 32.500 0.142 0.000 0.717 244 K HN 0.260 nan 8.250 nan 0.000 0.442 245 I N 1.181 121.836 120.570 0.142 0.000 2.252 245 I HA -0.261 3.909 4.170 0.001 0.000 0.245 245 I C 2.358 178.609 176.117 0.223 0.000 1.102 245 I CA 0.471 61.871 61.300 0.166 0.000 1.385 245 I CB -0.257 37.792 38.000 0.081 0.000 1.064 245 I HN 0.225 nan 8.210 nan 0.000 0.414 246 L N 0.413 121.757 121.223 0.203 0.000 2.013 246 L HA -0.264 4.076 4.340 0.001 0.000 0.212 246 L C 2.121 178.885 176.870 -0.177 0.000 1.073 246 L CA 2.228 57.090 54.840 0.036 0.000 0.753 246 L CB -0.716 41.235 42.059 -0.179 0.000 0.890 246 L HN 0.189 nan 8.230 nan 0.000 0.432 247 Y N -2.262 118.046 120.300 0.014 0.000 2.509 247 Y HA 0.116 4.666 4.550 0.001 0.000 0.270 247 Y C 1.984 177.599 175.900 -0.475 0.000 1.103 247 Y CA 0.638 58.589 58.100 -0.249 0.000 1.278 247 Y CB 0.018 38.248 38.460 -0.383 0.000 1.087 247 Y HN 0.306 nan 8.280 nan 0.000 0.542 248 H N -1.471 117.731 119.070 0.220 0.000 3.058 248 H HA 0.432 4.989 4.556 0.001 0.000 0.266 248 H C 1.109 176.517 175.328 0.134 0.000 1.135 248 H CA 0.619 56.762 56.048 0.158 0.000 1.174 248 H CB 0.910 30.748 29.762 0.128 0.000 1.581 248 H HN 0.249 nan 8.280 nan 0.000 0.553 249 G N 0.162 109.092 108.800 0.218 0.000 2.746 249 G HA2 0.122 4.082 3.960 0.001 0.000 0.685 249 G HA3 0.122 4.082 3.960 0.001 0.000 0.685 249 G C -0.128 174.884 174.900 0.186 0.000 1.350 249 G CA -0.367 44.840 45.100 0.179 0.000 0.837 249 G HN 0.684 nan 8.290 nan 0.000 0.564 250 G N -0.316 108.591 108.800 0.179 0.000 2.523 250 G HA2 0.810 4.771 3.960 0.001 0.000 0.291 250 G HA3 0.810 4.771 3.960 0.001 0.000 0.291 250 G C -0.776 174.193 174.900 0.114 0.000 1.450 250 G CA 0.036 45.249 45.100 0.188 0.000 0.790 250 G HN 1.074 nan 8.290 nan 0.000 0.496 251 K N -0.058 120.422 120.400 0.134 0.000 2.123 251 K HA 0.811 5.131 4.320 0.001 0.000 0.248 251 K C 0.315 177.061 176.600 0.244 0.000 0.969 251 K CA -0.413 55.903 56.287 0.048 0.000 0.882 251 K CB 2.232 34.770 32.500 0.062 0.000 1.080 251 K HN 0.748 nan 8.250 nan 0.000 0.441 252 A N 0.000 122.903 122.820 0.139 0.000 2.254 252 A HA 0.000 4.321 4.320 0.001 0.000 0.244 252 A CA 0.000 52.279 52.037 0.403 0.000 0.836 252 A CB 0.000 19.115 19.000 0.192 0.000 0.831 252 A HN 0.000 nan 8.150 nan 0.000 0.486