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 1clo_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVQPGGSLRL ScATSGFTFT DYYMNWVRQP PGKALEWLGF DATA SEQUENCE IANGYTTEYS ASVKGRFTIS RDKSQSILYL QLRAEDSATY YcTRDRGLRF DATA SEQUENCE DYWGQGTTLT VSSAKTTPPS VYPLAPGSAA QTNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSPRPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPRD 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.523 176.600 -0.129 0.000 1.382 1 E CA 0.000 56.358 56.400 -0.070 0.000 0.976 1 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 2 V N 3.902 123.626 119.914 -0.318 0.000 2.686 2 V HA 0.384 4.486 4.120 -0.031 0.000 0.295 2 V C 0.243 176.173 176.094 -0.272 0.000 1.055 2 V CA 0.319 62.383 62.300 -0.393 0.000 1.050 2 V CB 1.239 32.369 31.823 -1.154 0.000 0.984 2 V HN 0.644 nan 8.190 nan 0.000 0.482 3 K N 3.870 124.223 120.400 -0.078 0.000 2.543 3 K HA 0.615 4.916 4.320 -0.031 0.000 0.255 3 K C -2.291 174.316 176.600 0.013 0.000 0.934 3 K CA -0.752 55.517 56.287 -0.031 0.000 0.810 3 K CB 1.584 34.065 32.500 -0.032 0.000 1.315 3 K HN 0.396 nan 8.250 nan 0.000 0.433 4 L N 4.022 125.259 121.223 0.024 0.000 2.404 4 L HA 0.459 4.781 4.340 -0.031 0.000 0.272 4 L C -1.170 175.708 176.870 0.013 0.000 0.980 4 L CA -0.766 54.077 54.840 0.005 0.000 0.836 4 L CB 1.659 43.727 42.059 0.016 0.000 1.238 4 L HN 0.401 nan 8.230 nan 0.000 0.408 5 V N 3.349 123.254 119.914 -0.015 0.000 2.378 5 V HA 0.453 4.554 4.120 -0.031 0.000 0.288 5 V C 0.170 176.277 176.094 0.023 0.000 1.016 5 V CA -0.827 61.479 62.300 0.011 0.000 0.840 5 V CB 1.664 33.483 31.823 -0.006 0.000 0.994 5 V HN 0.681 nan 8.190 nan 0.000 0.431 6 E N 2.533 122.772 120.200 0.065 0.000 2.283 6 E HA 0.768 5.100 4.350 -0.031 0.000 0.267 6 E C -0.583 176.067 176.600 0.083 0.000 1.045 6 E CA -0.505 55.962 56.400 0.111 0.000 0.884 6 E CB 1.608 31.417 29.700 0.183 0.000 1.106 6 E HN 0.674 nan 8.360 nan 0.000 0.408 7 S N -0.677 115.079 115.700 0.094 0.000 2.607 7 S HA 0.679 5.131 4.470 -0.031 0.000 0.273 7 S C 0.324 174.945 174.600 0.035 0.000 1.148 7 S CA -0.356 57.872 58.200 0.047 0.000 0.833 7 S CB 1.828 65.050 63.200 0.037 0.000 1.130 7 S HN 0.868 nan 8.310 nan 0.000 0.470 8 G N 0.011 108.804 108.800 -0.011 0.000 2.218 8 G HA2 -0.083 3.858 3.960 -0.031 0.000 0.216 8 G HA3 -0.083 3.858 3.960 -0.031 0.000 0.216 8 G C 0.478 175.320 174.900 -0.097 0.000 0.994 8 G CA -0.082 44.986 45.100 -0.053 0.000 0.637 8 G HN 1.198 nan 8.290 nan 0.000 0.505 9 G N -0.184 108.566 108.800 -0.084 0.000 2.699 9 G HA2 0.709 4.650 3.960 -0.031 0.000 0.246 9 G HA3 0.709 4.650 3.960 -0.031 0.000 0.246 9 G C 0.670 175.509 174.900 -0.102 0.000 1.219 9 G CA 1.138 46.172 45.100 -0.109 0.000 0.866 9 G HN 1.820 nan 8.290 nan 0.000 0.572 10 G N -1.421 107.317 108.800 -0.104 0.000 2.356 10 G HA2 0.457 4.398 3.960 -0.031 0.000 0.288 10 G HA3 0.457 4.398 3.960 -0.031 0.000 0.288 10 G C -1.602 173.251 174.900 -0.079 0.000 1.302 10 G CA -0.362 44.682 45.100 -0.094 0.000 0.887 10 G HN 1.259 nan 8.290 nan 0.000 0.521 11 L N 0.269 121.456 121.223 -0.060 0.000 2.334 11 L HA 0.881 5.202 4.340 -0.031 0.000 0.277 11 L C -0.064 176.803 176.870 -0.006 0.000 1.075 11 L CA -0.679 54.153 54.840 -0.013 0.000 0.804 11 L CB 1.458 43.534 42.059 0.028 0.000 1.174 11 L HN 1.299 nan 8.230 nan 0.000 0.438 12 V N 5.282 125.203 119.914 0.012 0.000 2.969 12 V HA 0.415 4.516 4.120 -0.031 0.000 0.304 12 V C -0.857 175.254 176.094 0.028 0.000 1.192 12 V CA -0.546 61.753 62.300 -0.002 0.000 0.962 12 V CB 2.232 34.026 31.823 -0.047 0.000 1.045 12 V HN 1.020 nan 8.190 nan 0.000 0.428 13 Q N 6.027 125.842 119.800 0.026 0.000 2.417 13 Q HA 0.539 4.861 4.340 -0.031 0.000 0.241 13 Q C -2.531 173.483 176.000 0.023 0.000 1.008 13 Q CA -1.624 54.199 55.803 0.033 0.000 0.901 13 Q CB 0.276 29.029 28.738 0.024 0.000 1.259 13 Q HN 0.506 nan 8.270 nan 0.000 0.489 14 P HA 0.025 nan 4.420 nan 0.000 0.266 14 P C 0.427 177.736 177.300 0.015 0.000 1.195 14 P CA 1.412 64.528 63.100 0.027 0.000 0.768 14 P CB 0.583 32.299 31.700 0.028 0.000 0.838 15 G N 1.472 110.281 108.800 0.014 0.000 2.241 15 G HA2 -0.170 3.772 3.960 -0.031 0.000 0.244 15 G HA3 -0.170 3.772 3.960 -0.031 0.000 0.244 15 G C 0.652 175.549 174.900 -0.005 0.000 0.998 15 G CA -0.116 44.987 45.100 0.006 0.000 0.621 15 G HN 0.889 nan 8.290 nan 0.000 0.519 16 G N -0.185 108.609 108.800 -0.010 0.000 2.599 16 G HA2 0.582 4.524 3.960 -0.031 0.000 0.264 16 G HA3 0.582 4.524 3.960 -0.031 0.000 0.264 16 G C 0.043 174.915 174.900 -0.048 0.000 1.200 16 G CA 0.812 45.895 45.100 -0.028 0.000 0.896 16 G HN 0.863 nan 8.290 nan 0.000 0.536 17 S N -1.231 114.427 115.700 -0.070 0.000 2.607 17 S HA 0.747 5.198 4.470 -0.031 0.000 0.303 17 S C -1.009 173.508 174.600 -0.139 0.000 1.086 17 S CA -0.436 57.701 58.200 -0.105 0.000 0.995 17 S CB 1.756 64.900 63.200 -0.095 0.000 1.084 17 S HN 0.665 nan 8.310 nan 0.000 0.507 18 L N 1.564 122.666 121.223 -0.200 0.000 2.591 18 L HA 0.533 4.854 4.340 -0.031 0.000 0.257 18 L C -1.227 175.469 176.870 -0.290 0.000 0.935 18 L CA -0.298 54.407 54.840 -0.223 0.000 0.873 18 L CB 1.827 43.743 42.059 -0.238 0.000 1.397 18 L HN 0.712 nan 8.230 nan 0.000 0.414 19 R N 4.473 124.821 120.500 -0.254 0.000 2.437 19 R HA 0.763 5.085 4.340 -0.031 0.000 0.310 19 R C -1.625 174.540 176.300 -0.226 0.000 0.955 19 R CA -0.635 55.304 56.100 -0.268 0.000 0.851 19 R CB 1.096 31.249 30.300 -0.245 0.000 1.161 19 R HN 0.767 nan 8.270 nan 0.000 0.446 20 L N 2.091 123.140 121.223 -0.289 0.000 2.375 20 L HA 0.518 4.840 4.340 -0.031 0.000 0.268 20 L C -0.054 176.874 176.870 0.095 0.000 1.058 20 L CA -0.723 54.002 54.840 -0.192 0.000 0.803 20 L CB 2.040 43.826 42.059 -0.454 0.000 1.212 20 L HN 0.654 nan 8.230 nan 0.000 0.451 21 S N -0.286 115.565 115.700 0.251 0.000 2.634 21 S HA 0.575 5.027 4.470 -0.031 0.000 0.296 21 S C -1.319 173.486 174.600 0.342 0.000 1.104 21 S CA -0.599 57.807 58.200 0.343 0.000 0.920 21 S CB 2.173 65.525 63.200 0.253 0.000 1.111 21 S HN 0.698 nan 8.310 nan 0.000 0.493 22 c N 2.421 121.120 118.600 0.164 0.000 2.679 22 c HA 0.752 5.304 4.570 -0.031 0.000 0.354 22 c C -0.146 173.857 174.090 -0.145 0.000 1.067 22 c CA -0.429 55.907 56.329 0.010 0.000 1.317 22 c CB -0.961 41.463 42.510 -0.144 0.000 1.843 22 c HN 1.004 nan 8.230 nan 0.000 0.459 23 A N 4.797 127.536 122.820 -0.135 0.000 2.328 23 A HA 0.751 5.052 4.320 -0.031 0.000 0.284 23 A C 0.484 177.920 177.584 -0.248 0.000 1.160 23 A CA 0.312 52.222 52.037 -0.213 0.000 0.818 23 A CB 0.456 19.375 19.000 -0.134 0.000 1.087 23 A HN 1.364 nan 8.150 nan 0.000 0.504 24 T N -0.238 114.070 114.554 -0.411 0.000 2.912 24 T HA 0.841 5.172 4.350 -0.031 0.000 0.288 24 T C -0.261 174.198 174.700 -0.402 0.000 1.030 24 T CA 0.035 61.900 62.100 -0.390 0.000 1.020 24 T CB 1.460 69.944 68.868 -0.641 0.000 1.056 24 T HN 1.775 nan 8.240 nan 0.000 0.480 25 S N -0.519 115.002 115.700 -0.298 0.000 2.567 25 S HA 0.712 5.163 4.470 -0.031 0.000 0.270 25 S C 0.603 175.115 174.600 -0.148 0.000 1.152 25 S CA -0.207 57.832 58.200 -0.267 0.000 0.835 25 S CB 0.967 64.072 63.200 -0.159 0.000 1.115 25 S HN 2.398 nan 8.310 nan 0.000 0.459 26 G N 0.112 108.839 108.800 -0.121 0.000 2.194 26 G HA2 -0.025 3.916 3.960 -0.031 0.000 0.236 26 G HA3 -0.025 3.916 3.960 -0.031 0.000 0.236 26 G C -0.208 174.775 174.900 0.139 0.000 0.987 26 G CA 0.540 45.647 45.100 0.011 0.000 0.635 26 G HN 2.024 nan 8.290 nan 0.000 0.520 27 F N -1.670 118.234 119.950 -0.076 0.000 2.745 27 F HA 0.758 5.267 4.527 -0.030 0.000 0.316 27 F C -0.220 175.633 175.800 0.089 0.000 1.155 27 F CA -0.980 57.012 58.000 -0.013 0.000 0.937 27 F CB 0.539 39.461 39.000 -0.130 0.000 1.361 27 F HN -0.006 nan 8.300 nan 0.000 0.472 28 T N 3.056 117.764 114.554 0.256 0.000 2.738 28 T HA 0.099 4.431 4.350 -0.031 0.000 0.294 28 T C 0.581 175.465 174.700 0.308 0.000 0.914 28 T CA -0.030 62.177 62.100 0.178 0.000 1.052 28 T CB -0.160 68.827 68.868 0.199 0.000 0.897 28 T HN 0.568 nan 8.240 nan 0.000 0.522 29 F N 3.903 123.742 119.950 -0.186 0.000 2.250 29 F HA -0.147 4.361 4.527 -0.030 0.000 0.301 29 F C 2.285 178.182 175.800 0.162 0.000 1.077 29 F CA 1.589 59.527 58.000 -0.103 0.000 1.348 29 F CB -0.634 38.212 39.000 -0.257 0.000 1.040 29 F HN 0.594 nan 8.300 nan 0.000 0.509 30 T N -3.918 110.672 114.554 0.060 0.000 3.081 30 T HA 0.014 4.345 4.350 -0.031 0.000 0.255 30 T C 1.141 175.863 174.700 0.038 0.000 1.113 30 T CA 0.693 62.802 62.100 0.015 0.000 1.082 30 T CB -0.231 68.699 68.868 0.103 0.000 0.939 30 T HN 0.077 nan 8.240 nan 0.000 0.506 31 D N 0.367 120.810 120.400 0.070 0.000 2.328 31 D HA 0.218 4.840 4.640 -0.031 0.000 0.221 31 D C -0.706 175.371 176.300 -0.371 0.000 1.072 31 D CA 0.124 54.046 54.000 -0.130 0.000 0.850 31 D CB 0.035 40.752 40.800 -0.138 0.000 0.922 31 D HN 0.479 nan 8.370 nan 0.000 0.516 32 Y N -0.920 119.417 120.300 0.061 0.000 2.545 32 Y HA 0.337 4.871 4.550 -0.027 0.000 0.348 32 Y C -0.419 175.463 175.900 -0.029 0.000 1.002 32 Y CA -1.262 56.886 58.100 0.082 0.000 1.039 32 Y CB 1.049 39.614 38.460 0.174 0.000 1.271 32 Y HN -0.223 nan 8.280 nan 0.000 0.467 33 Y N 2.812 123.163 120.300 0.086 0.000 2.359 33 Y HA 0.303 4.833 4.550 -0.032 0.000 0.334 33 Y C -0.151 175.796 175.900 0.077 0.000 1.058 33 Y CA -0.162 57.899 58.100 -0.065 0.000 1.244 33 Y CB 0.618 38.906 38.460 -0.287 0.000 1.187 33 Y HN 0.262 nan 8.280 nan 0.000 0.510 34 M N 4.789 124.493 119.600 0.173 0.000 2.167 34 M HA 0.330 4.791 4.480 -0.031 0.000 0.333 34 M C -0.765 175.649 176.300 0.190 0.000 1.030 34 M CA -0.579 54.827 55.300 0.177 0.000 0.963 34 M CB 1.150 33.863 32.600 0.189 0.000 1.589 34 M HN 0.662 nan 8.290 nan 0.000 0.431 35 N N 1.512 120.254 118.700 0.071 0.000 2.457 35 N HA 0.583 5.304 4.740 -0.031 0.000 0.290 35 N C -1.560 173.803 175.510 -0.245 0.000 1.232 35 N CA -0.450 52.634 53.050 0.058 0.000 0.852 35 N CB 2.138 40.744 38.487 0.199 0.000 1.313 35 N HN 0.532 nan 8.380 nan 0.000 0.522 36 W N 0.360 121.604 121.300 -0.093 0.000 2.839 36 W HA 0.540 5.182 4.660 -0.029 0.000 0.334 36 W C -0.926 175.525 176.519 -0.113 0.000 1.064 36 W CA -0.552 56.766 57.345 -0.045 0.000 1.236 36 W CB 1.618 31.113 29.460 0.057 0.000 1.405 36 W HN -0.007 nan 8.180 nan 0.000 0.478 37 V N 4.175 124.210 119.914 0.201 0.000 2.638 37 V HA 0.561 4.662 4.120 -0.031 0.000 0.306 37 V C -0.220 176.015 176.094 0.235 0.000 1.052 37 V CA -1.281 61.122 62.300 0.172 0.000 0.885 37 V CB 1.778 33.644 31.823 0.073 0.000 0.999 37 V HN 0.585 nan 8.190 nan 0.000 0.424 38 R N 3.198 123.730 120.500 0.053 0.000 2.720 38 R HA 0.785 5.106 4.340 -0.031 0.000 0.272 38 R C -0.747 175.564 176.300 0.018 0.000 0.991 38 R CA -0.888 55.086 56.100 -0.210 0.000 1.010 38 R CB 2.017 31.839 30.300 -0.797 0.000 1.141 38 R HN 0.653 nan 8.270 nan 0.000 0.494 39 Q N 2.340 122.143 119.800 0.006 0.000 2.616 39 Q HA 0.350 4.671 4.340 -0.031 0.000 0.250 39 Q C -2.426 173.600 176.000 0.044 0.000 0.991 39 Q CA -2.250 53.616 55.803 0.105 0.000 0.707 39 Q CB 1.971 30.861 28.738 0.253 0.000 1.247 39 Q HN 0.489 nan 8.270 nan 0.000 0.491 40 P HA 0.182 nan 4.420 nan 0.000 0.274 40 P C -2.616 174.723 177.300 0.066 0.000 1.237 40 P CA -1.389 61.740 63.100 0.048 0.000 0.793 40 P CB 0.231 31.963 31.700 0.053 0.000 0.977 41 P HA -0.088 nan 4.420 nan 0.000 0.260 41 P C 0.883 178.223 177.300 0.068 0.000 1.185 41 P CA 1.167 64.311 63.100 0.074 0.000 0.763 41 P CB -0.505 31.246 31.700 0.085 0.000 0.776 42 G N 2.720 111.558 108.800 0.064 0.000 2.258 42 G HA2 -0.273 3.668 3.960 -0.031 0.000 0.274 42 G HA3 -0.273 3.668 3.960 -0.031 0.000 0.274 42 G C -0.067 174.866 174.900 0.055 0.000 1.021 42 G CA 0.361 45.495 45.100 0.056 0.000 0.798 42 G HN 0.620 nan 8.290 nan 0.000 0.507 43 K N -0.682 119.754 120.400 0.060 0.000 2.443 43 K HA 0.785 5.087 4.320 -0.031 0.000 0.251 43 K C 0.493 177.134 176.600 0.068 0.000 0.972 43 K CA -0.467 55.857 56.287 0.061 0.000 0.833 43 K CB 1.881 34.418 32.500 0.062 0.000 1.317 43 K HN 0.476 nan 8.250 nan 0.000 0.441 44 A N 1.463 124.326 122.820 0.070 0.000 2.386 44 A HA 0.246 4.548 4.320 -0.031 0.000 0.246 44 A C -0.032 177.616 177.584 0.107 0.000 1.089 44 A CA -0.317 51.768 52.037 0.081 0.000 0.790 44 A CB -0.104 18.943 19.000 0.079 0.000 1.042 44 A HN 0.642 nan 8.150 nan 0.000 0.497 45 L N 0.618 121.918 121.223 0.129 0.000 2.485 45 L HA 0.162 4.484 4.340 -0.031 0.000 0.275 45 L C 0.789 177.775 176.870 0.193 0.000 1.207 45 L CA 0.553 55.502 54.840 0.182 0.000 0.855 45 L CB 0.294 42.483 42.059 0.216 0.000 1.114 45 L HN 0.852 nan 8.230 nan 0.000 0.485 46 E N 3.440 123.761 120.200 0.201 0.000 2.279 46 E HA 0.106 4.438 4.350 -0.031 0.000 0.252 46 E C -1.237 175.531 176.600 0.280 0.000 0.894 46 E CA -0.768 55.761 56.400 0.216 0.000 0.785 46 E CB 0.824 30.611 29.700 0.145 0.000 1.237 46 E HN 0.483 nan 8.360 nan 0.000 0.418 47 W N 6.115 127.494 121.300 0.130 0.000 2.181 47 W HA 0.142 4.782 4.660 -0.035 0.000 0.335 47 W C -0.404 176.210 176.519 0.158 0.000 1.310 47 W CA 0.091 57.517 57.345 0.135 0.000 1.226 47 W CB 0.626 30.195 29.460 0.182 0.000 1.155 47 W HN 0.670 nan 8.180 nan 0.000 0.565 48 L N 4.839 125.882 121.223 -0.300 0.000 2.577 48 L HA 0.548 4.870 4.340 -0.031 0.000 0.225 48 L C 1.151 177.579 176.870 -0.736 0.000 1.053 48 L CA 0.467 55.141 54.840 -0.276 0.000 0.866 48 L CB -0.271 41.845 42.059 0.095 0.000 1.132 48 L HN 0.696 nan 8.230 nan 0.000 0.486 49 G N -0.126 107.851 108.800 -1.371 0.000 2.315 49 G HA2 0.384 4.326 3.960 -0.031 0.000 0.294 49 G HA3 0.384 4.326 3.960 -0.031 0.000 0.294 49 G C -2.065 172.533 174.900 -0.503 0.000 1.300 49 G CA -0.237 44.157 45.100 -1.176 0.000 0.843 49 G HN -0.084 nan 8.290 nan 0.000 0.527 50 F N -1.411 118.427 119.950 -0.188 0.000 2.745 50 F HA 0.914 5.422 4.527 -0.032 0.000 0.316 50 F C -1.269 174.565 175.800 0.057 0.000 1.155 50 F CA -1.906 56.160 58.000 0.110 0.000 0.937 50 F CB 1.118 40.364 39.000 0.409 0.000 1.361 50 F HN 0.819 nan 8.300 nan 0.000 0.472 51 I N 0.448 121.375 120.570 0.596 0.000 3.174 51 I HA 0.614 4.766 4.170 -0.031 0.000 0.313 51 I C 1.111 177.264 176.117 0.061 0.000 1.155 51 I CA -0.323 61.185 61.300 0.347 0.000 0.977 51 I CB 2.065 40.186 38.000 0.203 0.000 1.248 51 I HN 1.301 nan 8.210 nan 0.000 0.453 52 A N 3.037 125.651 122.820 -0.344 0.000 3.303 52 A HA -0.348 3.953 4.320 -0.031 0.000 0.261 52 A C 1.303 178.769 177.584 -0.196 0.000 2.466 52 A CA 2.740 54.648 52.037 -0.214 0.000 1.082 52 A CB -1.885 17.029 19.000 -0.143 0.000 1.289 52 A HN 0.848 nan 8.150 nan 0.000 0.631 53 N N -0.113 118.451 118.700 -0.228 0.000 2.370 53 N HA 0.284 5.006 4.740 -0.031 0.000 0.198 53 N C 1.166 176.585 175.510 -0.152 0.000 1.156 53 N CA 1.243 54.215 53.050 -0.130 0.000 0.839 53 N CB 0.101 38.576 38.487 -0.020 0.000 0.989 53 N HN 1.436 nan 8.380 nan 0.000 0.468 54 G N 1.159 109.795 108.800 -0.273 0.000 2.160 54 G HA2 -0.343 3.599 3.960 -0.031 0.000 0.251 54 G HA3 -0.343 3.599 3.960 -0.031 0.000 0.251 54 G C -0.163 174.681 174.900 -0.094 0.000 1.008 54 G CA 0.105 45.089 45.100 -0.194 0.000 0.724 54 G HN 0.369 nan 8.290 nan 0.000 0.514 55 Y N -1.157 119.094 120.300 -0.081 0.000 3.305 55 Y HA -0.262 4.269 4.550 -0.031 0.000 0.212 55 Y C 1.642 177.539 175.900 -0.006 0.000 1.248 55 Y CA 1.414 59.462 58.100 -0.086 0.000 1.359 55 Y CB -2.742 35.679 38.460 -0.064 0.000 1.407 55 Y HN 1.112 nan 8.280 nan 0.000 0.572 56 T N -1.953 112.684 114.554 0.137 0.000 2.899 56 T HA 0.607 4.939 4.350 -0.031 0.000 0.295 56 T C 0.599 175.466 174.700 0.278 0.000 1.033 56 T CA -0.110 62.108 62.100 0.197 0.000 1.084 56 T CB 2.207 71.198 68.868 0.206 0.000 0.979 56 T HN 0.475 nan 8.240 nan 0.000 0.532 57 T N -0.665 113.991 114.554 0.169 0.000 2.912 57 T HA 0.676 5.008 4.350 -0.031 0.000 0.288 57 T C -0.862 173.647 174.700 -0.319 0.000 1.030 57 T CA -0.972 61.124 62.100 -0.008 0.000 1.020 57 T CB 1.954 70.793 68.868 -0.048 0.000 1.056 57 T HN 0.905 nan 8.240 nan 0.000 0.480 58 E N 0.925 120.619 120.200 -0.843 0.000 2.304 58 E HA 0.492 4.823 4.350 -0.031 0.000 0.277 58 E C -1.894 174.114 176.600 -0.988 0.000 0.898 58 E CA -0.777 55.132 56.400 -0.817 0.000 0.764 58 E CB 1.526 30.579 29.700 -1.079 0.000 1.216 58 E HN 0.716 nan 8.360 nan 0.000 0.419 59 Y N 0.711 120.928 120.300 -0.138 0.000 2.562 59 Y HA 0.402 4.933 4.550 -0.031 0.000 0.343 59 Y C 0.466 176.358 175.900 -0.013 0.000 1.025 59 Y CA -0.893 57.096 58.100 -0.185 0.000 1.082 59 Y CB 2.009 40.398 38.460 -0.119 0.000 1.264 59 Y HN 0.429 nan 8.280 nan 0.000 0.478 60 S N 0.516 116.293 115.700 0.129 0.000 2.592 60 S HA 0.435 4.886 4.470 -0.031 0.000 0.271 60 S C 1.265 175.937 174.600 0.121 0.000 1.326 60 S CA 0.040 58.395 58.200 0.257 0.000 1.024 60 S CB 0.908 64.266 63.200 0.263 0.000 0.921 60 S HN 0.897 nan 8.310 nan 0.000 0.527 61 A N 3.111 125.996 122.820 0.108 0.000 1.986 61 A HA -0.087 4.214 4.320 -0.031 0.000 0.220 61 A C 2.388 179.965 177.584 -0.012 0.000 1.171 61 A CA 2.345 54.410 52.037 0.047 0.000 0.640 61 A CB -1.407 17.623 19.000 0.050 0.000 0.811 61 A HN 1.195 nan 8.150 nan 0.000 0.451 62 S N -0.140 115.542 115.700 -0.030 0.000 2.357 62 S HA -0.097 4.355 4.470 -0.031 0.000 0.221 62 S C 1.718 176.175 174.600 -0.238 0.000 1.031 62 S CA 1.359 59.502 58.200 -0.095 0.000 0.982 62 S CB -1.124 62.037 63.200 -0.064 0.000 0.853 62 S HN 1.113 nan 8.310 nan 0.000 0.458 63 V N -1.188 118.520 119.914 -0.342 0.000 3.541 63 V HA 0.376 4.478 4.120 -0.031 0.000 0.267 63 V C 0.670 176.486 176.094 -0.463 0.000 1.213 63 V CA 0.043 61.904 62.300 -0.731 0.000 1.149 63 V CB -1.124 30.093 31.823 -1.009 0.000 0.822 63 V HN 0.242 nan 8.190 nan 0.000 0.462 64 K N 1.932 122.206 120.400 -0.210 0.000 2.437 64 K HA 0.386 4.688 4.320 -0.031 0.000 0.277 64 K C 1.219 177.719 176.600 -0.167 0.000 1.073 64 K CA 1.419 57.634 56.287 -0.120 0.000 1.105 64 K CB -0.145 32.356 32.500 0.002 0.000 0.881 64 K HN 0.737 nan 8.250 nan 0.000 0.475 65 G N 4.379 113.049 108.800 -0.217 0.000 2.399 65 G HA2 -0.313 3.629 3.960 -0.031 0.000 0.216 65 G HA3 -0.313 3.629 3.960 -0.031 0.000 0.216 65 G C 1.183 175.997 174.900 -0.143 0.000 1.096 65 G CA 0.276 45.285 45.100 -0.152 0.000 0.650 65 G HN 0.587 nan 8.290 nan 0.000 0.512 66 R N -0.581 119.824 120.500 -0.158 0.000 2.100 66 R HA 0.289 4.610 4.340 -0.031 0.000 0.220 66 R C 0.389 176.829 176.300 0.234 0.000 1.091 66 R CA 0.794 56.888 56.100 -0.009 0.000 0.986 66 R CB 0.007 30.269 30.300 -0.063 0.000 0.888 66 R HN 0.314 nan 8.270 nan 0.000 0.444 67 F N 0.408 120.191 119.950 -0.278 0.000 2.458 67 F HA 0.396 4.904 4.527 -0.032 0.000 0.330 67 F C 0.307 175.803 175.800 -0.507 0.000 1.082 67 F CA -1.198 56.616 58.000 -0.309 0.000 0.995 67 F CB 1.814 40.680 39.000 -0.224 0.000 1.170 67 F HN -0.298 nan 8.300 nan 0.000 0.478 68 T N 3.946 118.429 114.554 -0.118 0.000 2.886 68 T HA 0.675 5.006 4.350 -0.031 0.000 0.292 68 T C -0.462 174.319 174.700 0.135 0.000 1.012 68 T CA -0.461 61.594 62.100 -0.074 0.000 0.982 68 T CB 1.779 70.627 68.868 -0.034 0.000 1.018 68 T HN 0.267 nan 8.240 nan 0.000 0.451 69 I N 2.773 123.566 120.570 0.371 0.000 2.474 69 I HA 0.680 4.832 4.170 -0.031 0.000 0.294 69 I C 0.102 176.404 176.117 0.309 0.000 1.005 69 I CA -0.546 60.976 61.300 0.370 0.000 1.113 69 I CB 1.936 40.217 38.000 0.469 0.000 1.289 69 I HN 0.789 nan 8.210 nan 0.000 0.436 70 S N 5.183 121.065 115.700 0.305 0.000 2.615 70 S HA 0.633 5.084 4.470 -0.031 0.000 0.269 70 S C -1.000 173.739 174.600 0.232 0.000 1.161 70 S CA -1.206 57.133 58.200 0.233 0.000 0.817 70 S CB 2.191 65.525 63.200 0.223 0.000 1.131 70 S HN 0.555 nan 8.310 nan 0.000 0.467 71 R N 0.197 120.763 120.500 0.111 0.000 2.604 71 R HA 0.523 4.845 4.340 -0.031 0.000 0.287 71 R C -1.103 175.272 176.300 0.126 0.000 0.970 71 R CA -0.708 55.438 56.100 0.076 0.000 0.946 71 R CB 1.245 31.456 30.300 -0.147 0.000 1.127 71 R HN 0.789 nan 8.270 nan 0.000 0.473 72 D N 0.774 121.242 120.400 0.113 0.000 2.341 72 D HA 0.007 4.629 4.640 -0.031 0.000 0.245 72 D C 1.039 177.401 176.300 0.103 0.000 1.106 72 D CA -0.213 53.900 54.000 0.188 0.000 0.905 72 D CB 1.169 42.045 40.800 0.127 0.000 1.202 72 D HN 0.448 nan 8.370 nan 0.000 0.426 73 K N 0.527 120.982 120.400 0.091 0.000 2.103 73 K HA -0.166 4.136 4.320 -0.031 0.000 0.207 73 K C 1.162 177.781 176.600 0.033 0.000 1.048 73 K CA 1.931 58.242 56.287 0.041 0.000 0.930 73 K CB -0.094 32.428 32.500 0.037 0.000 0.716 73 K HN 0.312 nan 8.250 nan 0.000 0.444 74 S N -1.498 114.226 115.700 0.041 0.000 2.663 74 S HA 0.144 4.596 4.470 -0.031 0.000 0.247 74 S C 0.473 175.082 174.600 0.015 0.000 1.074 74 S CA -0.747 57.468 58.200 0.025 0.000 0.955 74 S CB 0.153 63.364 63.200 0.018 0.000 0.901 74 S HN 0.085 nan 8.310 nan 0.000 0.505 75 Q N 1.976 121.785 119.800 0.015 0.000 2.227 75 Q HA 0.463 4.785 4.340 -0.031 0.000 0.245 75 Q C -0.421 175.544 176.000 -0.059 0.000 0.926 75 Q CA -0.067 55.719 55.803 -0.030 0.000 0.895 75 Q CB 1.517 30.238 28.738 -0.030 0.000 1.230 75 Q HN 0.350 nan 8.270 nan 0.000 0.450 76 S N 1.551 117.154 115.700 -0.161 0.000 3.305 76 S HA 0.128 4.579 4.470 -0.031 0.000 0.248 76 S C 0.463 174.629 174.600 -0.723 0.000 1.288 76 S CA -0.074 57.901 58.200 -0.376 0.000 1.249 76 S CB -0.482 62.434 63.200 -0.473 0.000 1.116 76 S HN 0.301 nan 8.310 nan 0.000 0.465 77 I N 1.966 122.300 120.570 -0.394 0.000 2.392 77 I HA 0.429 4.580 4.170 -0.031 0.000 0.295 77 I C -0.115 175.767 176.117 -0.392 0.000 0.985 77 I CA -1.268 59.755 61.300 -0.461 0.000 1.221 77 I CB 1.070 38.804 38.000 -0.443 0.000 1.366 77 I HN 0.179 nan 8.210 nan 0.000 0.467 78 L N 7.433 128.492 121.223 -0.274 0.000 2.295 78 L HA 0.537 4.859 4.340 -0.031 0.000 0.285 78 L C -1.283 175.598 176.870 0.017 0.000 1.035 78 L CA -0.038 54.842 54.840 0.067 0.000 0.806 78 L CB 1.022 43.217 42.059 0.227 0.000 1.214 78 L HN 0.279 nan 8.230 nan 0.000 0.426 79 Y N 4.597 125.143 120.300 0.410 0.000 2.549 79 Y HA 0.696 5.228 4.550 -0.030 0.000 0.339 79 Y C -0.713 175.289 175.900 0.170 0.000 1.053 79 Y CA -1.034 57.230 58.100 0.274 0.000 1.105 79 Y CB 1.833 40.353 38.460 0.101 0.000 1.258 79 Y HN 0.514 nan 8.280 nan 0.000 0.478 80 L N 2.626 123.780 121.223 -0.114 0.000 2.471 80 L HA 0.472 4.793 4.340 -0.031 0.000 0.263 80 L C -1.040 175.557 176.870 -0.454 0.000 0.985 80 L CA -0.576 53.921 54.840 -0.572 0.000 0.868 80 L CB 1.113 42.223 42.059 -1.581 0.000 1.203 80 L HN 0.643 nan 8.230 nan 0.000 0.429 81 Q N 3.869 123.505 119.800 -0.274 0.000 2.259 81 Q HA 0.854 5.176 4.340 -0.031 0.000 0.249 81 Q C -1.637 174.151 176.000 -0.353 0.000 0.914 81 Q CA 0.169 55.809 55.803 -0.271 0.000 0.904 81 Q CB 1.207 29.851 28.738 -0.158 0.000 1.213 81 Q HN 0.736 nan 8.270 nan 0.000 0.428 82 L N 2.154 123.409 121.223 0.053 0.000 2.866 82 L HA 0.583 4.905 4.340 -0.031 0.000 0.262 82 L C -1.206 175.705 176.870 0.069 0.000 0.986 82 L CA -0.898 53.989 54.840 0.079 0.000 0.925 82 L CB 1.964 44.036 42.059 0.021 0.000 1.484 82 L HN 0.528 nan 8.230 nan 0.000 0.414 83 R N -0.255 120.299 120.500 0.090 0.000 2.799 83 R HA 0.776 5.097 4.340 -0.031 0.000 0.270 83 R C 0.299 176.651 176.300 0.087 0.000 1.010 83 R CA 0.248 56.392 56.100 0.073 0.000 0.916 83 R CB 1.673 32.012 30.300 0.065 0.000 1.228 83 R HN 0.661 nan 8.270 nan 0.000 0.469 84 A N 1.158 124.024 122.820 0.076 0.000 1.903 84 A HA -0.207 4.095 4.320 -0.031 0.000 0.219 84 A C 1.324 178.967 177.584 0.099 0.000 1.191 84 A CA 2.036 54.125 52.037 0.087 0.000 0.638 84 A CB -0.626 18.418 19.000 0.073 0.000 0.823 84 A HN 0.798 nan 8.150 nan 0.000 0.451 85 E N -0.293 119.961 120.200 0.090 0.000 2.331 85 E HA -0.176 4.156 4.350 -0.031 0.000 0.199 85 E C 0.668 177.344 176.600 0.127 0.000 1.008 85 E CA 0.994 57.450 56.400 0.094 0.000 0.843 85 E CB -0.204 29.539 29.700 0.072 0.000 0.761 85 E HN 0.613 nan 8.360 nan 0.000 0.507 86 D N 0.413 120.911 120.400 0.164 0.000 2.355 86 D HA -0.004 4.618 4.640 -0.031 0.000 0.218 86 D C 0.145 176.611 176.300 0.276 0.000 1.004 86 D CA 0.257 54.411 54.000 0.257 0.000 0.880 86 D CB 0.203 41.190 40.800 0.310 0.000 0.911 86 D HN -0.095 nan 8.370 nan 0.000 0.528 87 S N 0.662 116.478 115.700 0.192 0.000 2.515 87 S HA 0.407 4.859 4.470 -0.031 0.000 0.285 87 S C 0.346 175.056 174.600 0.184 0.000 1.265 87 S CA -0.228 58.082 58.200 0.183 0.000 1.079 87 S CB 1.027 64.313 63.200 0.143 0.000 0.877 87 S HN 0.369 nan 8.310 nan 0.000 0.493 88 A N 3.331 126.289 122.820 0.230 0.000 2.456 88 A HA 0.639 4.941 4.320 -0.031 0.000 0.294 88 A C -0.699 176.973 177.584 0.147 0.000 1.057 88 A CA -0.955 51.154 52.037 0.120 0.000 0.623 88 A CB 0.524 19.487 19.000 -0.062 0.000 1.338 88 A HN 0.504 nan 8.150 nan 0.000 0.464 89 T N 1.190 115.746 114.554 0.002 0.000 2.799 89 T HA 0.596 4.927 4.350 -0.031 0.000 0.286 89 T C -1.329 173.239 174.700 -0.220 0.000 0.973 89 T CA 0.485 62.546 62.100 -0.065 0.000 1.035 89 T CB 0.071 68.861 68.868 -0.131 0.000 0.932 89 T HN 0.336 nan 8.240 nan 0.000 0.469 90 Y N 2.063 122.222 120.300 -0.235 0.000 2.352 90 Y HA 0.518 5.049 4.550 -0.031 0.000 0.339 90 Y C -0.524 175.305 175.900 -0.119 0.000 0.992 90 Y CA -1.039 57.021 58.100 -0.066 0.000 1.100 90 Y CB 1.079 39.559 38.460 0.034 0.000 1.192 90 Y HN 0.564 nan 8.280 nan 0.000 0.458 91 Y N 1.540 122.100 120.300 0.433 0.000 2.446 91 Y HA 0.532 5.066 4.550 -0.026 0.000 0.345 91 Y C -0.046 175.868 175.900 0.023 0.000 0.984 91 Y CA -1.618 56.651 58.100 0.281 0.000 1.058 91 Y CB 1.371 40.034 38.460 0.339 0.000 1.220 91 Y HN 0.696 nan 8.280 nan 0.000 0.455 92 c N 0.378 118.848 118.600 -0.217 0.000 2.358 92 c HA 0.909 5.460 4.570 -0.031 0.000 0.342 92 c C 0.133 173.945 174.090 -0.464 0.000 1.234 92 c CA -0.593 55.206 56.329 -0.883 0.000 1.969 92 c CB 0.714 42.454 42.510 -1.282 0.000 2.346 92 c HN 0.902 nan 8.230 nan 0.000 0.525 93 T N 1.573 115.801 114.554 -0.544 0.000 2.916 93 T HA 0.513 4.845 4.350 -0.031 0.000 0.305 93 T C -1.044 173.483 174.700 -0.289 0.000 1.119 93 T CA -0.459 61.297 62.100 -0.573 0.000 1.008 93 T CB 1.268 69.353 68.868 -1.305 0.000 1.129 93 T HN 0.994 nan 8.240 nan 0.000 0.480 94 R N 2.906 123.302 120.500 -0.174 0.000 2.312 94 R HA 0.359 4.681 4.340 -0.031 0.000 0.311 94 R C -0.746 175.608 176.300 0.090 0.000 1.004 94 R CA -0.576 55.498 56.100 -0.043 0.000 0.902 94 R CB 0.781 30.944 30.300 -0.228 0.000 1.073 94 R HN 0.608 nan 8.270 nan 0.000 0.457 95 D N 2.879 123.403 120.400 0.206 0.000 2.256 95 D HA 0.047 4.668 4.640 -0.031 0.000 0.250 95 D C 0.691 177.070 176.300 0.133 0.000 1.093 95 D CA -0.055 54.038 54.000 0.154 0.000 0.882 95 D CB 1.271 42.143 40.800 0.121 0.000 1.185 95 D HN 0.558 nan 8.370 nan 0.000 0.437 96 R N 2.149 122.675 120.500 0.043 0.000 2.148 96 R HA -0.026 4.296 4.340 -0.031 0.000 0.227 96 R C 0.856 177.237 176.300 0.135 0.000 1.103 96 R CA 1.038 57.202 56.100 0.107 0.000 0.983 96 R CB 0.165 30.477 30.300 0.020 0.000 0.874 96 R HN 0.581 nan 8.270 nan 0.000 0.451 97 G N -0.637 108.172 108.800 0.015 0.000 3.100 97 G HA2 0.259 4.201 3.960 -0.031 0.000 0.174 97 G HA3 0.259 4.201 3.960 -0.031 0.000 0.174 97 G C -1.552 173.239 174.900 -0.181 0.000 1.136 97 G CA -0.633 44.438 45.100 -0.048 0.000 0.881 97 G HN 0.076 nan 8.290 nan 0.000 0.616 98 L N 1.565 122.614 121.223 -0.289 0.000 2.287 98 L HA 0.545 4.866 4.340 -0.031 0.000 0.287 98 L C -0.073 176.549 176.870 -0.413 0.000 1.022 98 L CA -0.493 54.003 54.840 -0.573 0.000 0.814 98 L CB 0.785 42.574 42.059 -0.450 0.000 1.217 98 L HN 0.704 nan 8.230 nan 0.000 0.420 99 R N 4.466 124.696 120.500 -0.450 0.000 2.728 99 R HA -0.211 4.111 4.340 -0.031 0.000 0.283 99 R C -1.708 174.427 176.300 -0.275 0.000 0.956 99 R CA 0.596 56.523 56.100 -0.289 0.000 0.785 99 R CB -1.393 28.784 30.300 -0.205 0.000 2.035 99 R HN 0.361 nan 8.270 nan 0.000 0.510 100 F N 1.403 121.340 119.950 -0.021 0.000 2.810 100 F HA 0.154 4.660 4.527 -0.035 0.000 0.373 100 F C 0.944 176.718 175.800 -0.044 0.000 1.174 100 F CA -1.655 56.274 58.000 -0.117 0.000 1.141 100 F CB 1.039 39.878 39.000 -0.267 0.000 1.420 100 F HN 0.202 nan 8.300 nan 0.000 0.518 101 D N 0.081 120.477 120.400 -0.006 0.000 2.269 101 D HA -0.109 4.513 4.640 -0.031 0.000 0.208 101 D C -0.181 175.818 176.300 -0.501 0.000 0.963 101 D CA 1.225 55.090 54.000 -0.226 0.000 0.864 101 D CB -0.065 40.536 40.800 -0.331 0.000 0.936 101 D HN 0.280 nan 8.370 nan 0.000 0.505 102 Y N -1.550 118.779 120.300 0.049 0.000 2.457 102 Y HA 0.442 4.971 4.550 -0.036 0.000 0.343 102 Y C -0.991 174.925 175.900 0.027 0.000 0.994 102 Y CA -1.295 56.848 58.100 0.073 0.000 1.031 102 Y CB 1.437 39.833 38.460 -0.107 0.000 1.246 102 Y HN -0.225 nan 8.280 nan 0.000 0.449 103 W N 0.861 122.209 121.300 0.080 0.000 2.781 103 W HA 0.731 5.393 4.660 0.004 0.000 0.345 103 W C 0.370 176.926 176.519 0.061 0.000 1.085 103 W CA -1.235 56.119 57.345 0.015 0.000 1.198 103 W CB 1.427 30.830 29.460 -0.096 0.000 1.423 103 W HN 0.700 nan 8.180 nan 0.000 0.532 104 G N 0.917 109.908 108.800 0.318 0.000 2.588 104 G HA2 0.259 4.201 3.960 -0.031 0.000 0.281 104 G HA3 0.259 4.201 3.960 -0.031 0.000 0.281 104 G C 0.591 175.707 174.900 0.360 0.000 1.236 104 G CA -0.344 44.907 45.100 0.251 0.000 0.969 104 G HN 0.489 nan 8.290 nan 0.000 0.504 105 Q N -0.333 119.620 119.800 0.255 0.000 2.435 105 Q HA 0.239 4.561 4.340 -0.031 0.000 0.207 105 Q C 0.827 177.007 176.000 0.300 0.000 0.956 105 Q CA 1.006 56.955 55.803 0.244 0.000 0.917 105 Q CB -0.388 28.432 28.738 0.136 0.000 0.997 105 Q HN 1.862 nan 8.270 nan 0.000 0.497 106 G N 0.021 108.975 108.800 0.256 0.000 2.692 106 G HA2 -0.090 3.852 3.960 -0.031 0.000 0.686 106 G HA3 -0.090 3.852 3.960 -0.031 0.000 0.686 106 G C -1.063 173.829 174.900 -0.013 0.000 1.243 106 G CA -0.162 44.904 45.100 -0.057 0.000 0.782 106 G HN 0.417 nan 8.290 nan 0.000 0.625 107 T N 0.254 114.788 114.554 -0.033 0.000 2.900 107 T HA 0.801 5.132 4.350 -0.031 0.000 0.303 107 T C 0.071 174.780 174.700 0.015 0.000 1.142 107 T CA 0.498 62.606 62.100 0.015 0.000 1.007 107 T CB 1.729 70.626 68.868 0.049 0.000 1.156 107 T HN 1.124 nan 8.240 nan 0.000 0.490 108 T N 3.521 118.075 114.554 0.001 0.000 2.895 108 T HA 0.720 5.052 4.350 -0.031 0.000 0.283 108 T C -1.081 173.614 174.700 -0.009 0.000 1.014 108 T CA -0.608 61.506 62.100 0.023 0.000 1.037 108 T CB 1.296 70.161 68.868 -0.005 0.000 1.006 108 T HN 0.529 nan 8.240 nan 0.000 0.468 109 L N 2.071 123.314 121.223 0.035 0.000 2.385 109 L HA 0.731 5.052 4.340 -0.031 0.000 0.273 109 L C -0.865 176.024 176.870 0.032 0.000 0.990 109 L CA -0.051 54.765 54.840 -0.040 0.000 0.821 109 L CB 2.133 44.087 42.059 -0.174 0.000 1.279 109 L HN 0.641 nan 8.230 nan 0.000 0.412 110 T N 4.301 118.858 114.554 0.005 0.000 2.841 110 T HA 0.631 4.963 4.350 -0.031 0.000 0.285 110 T C -0.986 173.754 174.700 0.066 0.000 0.991 110 T CA -0.420 61.710 62.100 0.049 0.000 0.966 110 T CB 1.614 70.481 68.868 -0.002 0.000 0.962 110 T HN 0.374 nan 8.240 nan 0.000 0.438 111 V N 3.043 123.018 119.914 0.102 0.000 2.334 111 V HA 0.808 4.909 4.120 -0.031 0.000 0.281 111 V C -0.007 176.166 176.094 0.130 0.000 1.016 111 V CA -0.407 61.949 62.300 0.092 0.000 0.832 111 V CB 1.070 32.941 31.823 0.079 0.000 0.999 111 V HN 0.949 nan 8.190 nan 0.000 0.439 112 S N 2.907 118.695 115.700 0.146 0.000 2.587 112 S HA 0.429 4.881 4.470 -0.031 0.000 0.269 112 S C 0.532 175.200 174.600 0.114 0.000 1.154 112 S CA 0.164 58.459 58.200 0.157 0.000 0.824 112 S CB 2.131 65.519 63.200 0.313 0.000 1.118 112 S HN 0.754 nan 8.310 nan 0.000 0.462 113 S N 1.229 116.959 115.700 0.050 0.000 2.540 113 S HA 0.497 4.948 4.470 -0.031 0.000 0.218 113 S C 0.794 175.379 174.600 -0.024 0.000 0.977 113 S CA 0.178 58.389 58.200 0.019 0.000 0.918 113 S CB -0.015 63.184 63.200 -0.001 0.000 0.806 113 S HN 1.110 nan 8.310 nan 0.000 0.496 114 A N 1.821 124.580 122.820 -0.102 0.000 2.407 114 A HA 0.511 4.812 4.320 -0.031 0.000 0.248 114 A C 0.160 177.675 177.584 -0.115 0.000 1.082 114 A CA -0.285 51.575 52.037 -0.296 0.000 0.785 114 A CB 0.158 18.637 19.000 -0.868 0.000 1.020 114 A HN 0.321 nan 8.150 nan 0.000 0.489 115 K N 0.893 121.242 120.400 -0.085 0.000 2.218 115 K HA 0.369 4.671 4.320 -0.031 0.000 0.276 115 K C 0.037 176.778 176.600 0.235 0.000 1.022 115 K CA 0.114 56.446 56.287 0.076 0.000 0.946 115 K CB 0.824 33.346 32.500 0.035 0.000 1.000 115 K HN 0.681 nan 8.250 nan 0.000 0.468 116 T N 2.552 117.263 114.554 0.263 0.000 2.902 116 T HA 0.117 4.448 4.350 -0.031 0.000 0.301 116 T C -0.321 174.533 174.700 0.256 0.000 1.012 116 T CA 0.148 62.430 62.100 0.303 0.000 1.151 116 T CB 0.186 69.163 68.868 0.181 0.000 0.946 116 T HN 0.474 nan 8.240 nan 0.000 0.542 117 T N 6.171 120.924 114.554 0.332 0.000 2.991 117 T HA 0.442 4.774 4.350 -0.031 0.000 0.303 117 T C -2.699 172.153 174.700 0.254 0.000 1.015 117 T CA -1.176 61.067 62.100 0.239 0.000 1.007 117 T CB 2.144 71.125 68.868 0.189 0.000 1.034 117 T HN 0.318 nan 8.240 nan 0.000 0.446 118 P HA 0.327 nan 4.420 nan 0.000 0.277 118 P C -2.765 174.546 177.300 0.017 0.000 1.240 118 P CA -1.712 61.462 63.100 0.123 0.000 0.798 118 P CB 0.090 31.858 31.700 0.112 0.000 0.979 119 P HA 0.116 nan 4.420 nan 0.000 0.278 119 P C -0.561 176.678 177.300 -0.101 0.000 1.238 119 P CA -0.141 62.930 63.100 -0.048 0.000 0.794 119 P CB 0.566 32.146 31.700 -0.201 0.000 0.955 120 S N 1.097 116.716 115.700 -0.136 0.000 2.422 120 S HA 0.314 4.766 4.470 -0.031 0.000 0.298 120 S C 0.087 174.311 174.600 -0.627 0.000 1.118 120 S CA -0.587 57.402 58.200 -0.351 0.000 1.083 120 S CB 0.372 63.400 63.200 -0.285 0.000 0.971 120 S HN 0.198 nan 8.310 nan 0.000 0.478 121 V N 5.029 124.602 119.914 -0.569 0.000 2.370 121 V HA 0.425 4.527 4.120 -0.031 0.000 0.279 121 V C -1.110 174.709 176.094 -0.458 0.000 1.029 121 V CA -0.664 61.370 62.300 -0.444 0.000 0.870 121 V CB 0.078 31.762 31.823 -0.232 0.000 0.984 121 V HN 0.737 nan 8.190 nan 0.000 0.451 122 Y N 5.398 125.716 120.300 0.030 0.000 2.429 122 Y HA 0.616 5.148 4.550 -0.030 0.000 0.342 122 Y C -2.436 173.497 175.900 0.055 0.000 1.004 122 Y CA -3.356 54.767 58.100 0.038 0.000 1.075 122 Y CB 1.627 40.112 38.460 0.041 0.000 1.214 122 Y HN 0.441 nan 8.280 nan 0.000 0.455 123 P HA 0.260 nan 4.420 nan 0.000 0.282 123 P C -1.199 176.202 177.300 0.169 0.000 1.249 123 P CA -0.338 62.868 63.100 0.177 0.000 0.806 123 P CB 0.926 32.709 31.700 0.138 0.000 0.984 124 L N 2.456 123.784 121.223 0.176 0.000 2.342 124 L HA 0.706 5.028 4.340 -0.031 0.000 0.276 124 L C 0.005 176.939 176.870 0.106 0.000 0.997 124 L CA -0.671 54.248 54.840 0.132 0.000 0.838 124 L CB 0.511 42.654 42.059 0.140 0.000 1.224 124 L HN 0.421 nan 8.230 nan 0.000 0.416 125 A N 5.498 128.363 122.820 0.075 0.000 2.414 125 A HA 0.977 5.278 4.320 -0.031 0.000 0.306 125 A C -2.635 174.971 177.584 0.037 0.000 1.054 125 A CA -1.242 50.828 52.037 0.055 0.000 0.724 125 A CB 1.405 20.438 19.000 0.055 0.000 1.267 125 A HN 0.466 nan 8.150 nan 0.000 0.418 126 P HA 0.145 nan 4.420 nan 0.000 0.269 126 P C 0.728 178.037 177.300 0.016 0.000 1.215 126 P CA 0.294 63.405 63.100 0.018 0.000 0.780 126 P CB 0.717 32.425 31.700 0.013 0.000 0.898 127 G N 0.187 108.994 108.800 0.011 0.000 3.181 127 G HA2 0.197 4.139 3.960 -0.031 0.000 0.219 127 G HA3 0.197 4.139 3.960 -0.031 0.000 0.219 127 G C 0.159 175.063 174.900 0.007 0.000 1.182 127 G CA 0.048 45.153 45.100 0.009 0.000 0.791 127 G HN 0.510 nan 8.290 nan 0.000 0.537 128 S N -1.746 113.958 115.700 0.008 0.000 2.588 128 S HA 0.596 5.048 4.470 -0.031 0.000 0.269 128 S C -0.312 174.292 174.600 0.007 0.000 1.157 128 S CA -0.347 57.857 58.200 0.006 0.000 0.824 128 S CB 1.440 64.643 63.200 0.004 0.000 1.126 128 S HN 0.486 nan 8.310 nan 0.000 0.464 129 A N 1.018 123.841 122.820 0.006 0.000 2.500 129 A HA 0.499 4.801 4.320 -0.031 0.000 0.285 129 A C 0.944 178.531 177.584 0.004 0.000 1.183 129 A CA 0.379 52.419 52.037 0.005 0.000 0.851 129 A CB -0.778 18.224 19.000 0.005 0.000 1.091 129 A HN 1.047 nan 8.150 nan 0.000 0.521 130 A N 2.292 125.115 122.820 0.004 0.000 2.387 130 A HA 0.179 4.480 4.320 -0.031 0.000 0.234 130 A C 1.060 178.645 177.584 0.002 0.000 1.253 130 A CA -0.062 51.977 52.037 0.003 0.000 0.894 130 A CB -0.004 18.998 19.000 0.004 0.000 0.963 130 A HN 0.764 nan 8.150 nan 0.000 0.508 131 Q N 0.042 119.843 119.800 0.002 0.000 2.352 131 Q HA 0.373 4.695 4.340 -0.031 0.000 0.260 131 Q C 0.005 176.006 176.000 0.001 0.000 0.976 131 Q CA 1.135 56.938 55.803 0.001 0.000 0.881 131 Q CB 0.871 29.610 28.738 0.001 0.000 1.235 131 Q HN 0.313 nan 8.270 nan 0.000 0.419 132 T N 1.981 116.536 114.554 0.001 0.000 3.676 132 T HA -0.032 4.300 4.350 -0.031 0.000 0.305 132 T C 0.695 175.395 174.700 0.000 0.000 0.871 132 T CA 0.402 62.503 62.100 0.001 0.000 1.057 132 T CB -0.251 68.618 68.868 0.001 0.000 1.136 132 T HN 0.584 nan 8.240 nan 0.000 0.560 133 N N 2.595 121.295 118.700 0.000 0.000 2.319 133 N HA 0.318 5.040 4.740 -0.031 0.000 0.189 133 N C 1.211 176.720 175.510 -0.001 0.000 1.042 133 N CA 1.308 54.358 53.050 0.000 0.000 0.879 133 N CB 0.021 38.508 38.487 0.001 0.000 1.052 133 N HN 0.551 nan 8.380 nan 0.000 0.446 134 S N -2.088 113.611 115.700 -0.002 0.000 6.581 134 S HA 0.079 4.531 4.470 -0.031 0.000 0.133 134 S C -0.753 173.843 174.600 -0.006 0.000 1.455 134 S CA -0.710 57.488 58.200 -0.003 0.000 0.984 134 S CB -0.166 63.032 63.200 -0.003 0.000 1.363 134 S HN -0.011 nan 8.310 nan 0.000 0.510 135 M N 2.306 121.902 119.600 -0.008 0.000 2.199 135 M HA 0.255 4.716 4.480 -0.031 0.000 0.346 135 M C 0.051 176.342 176.300 -0.016 0.000 1.120 135 M CA 0.435 55.726 55.300 -0.014 0.000 0.932 135 M CB -0.338 32.252 32.600 -0.015 0.000 1.724 135 M HN 0.655 nan 8.290 nan 0.000 0.465 136 V N 3.893 123.792 119.914 -0.024 0.000 2.495 136 V HA 0.441 4.542 4.120 -0.031 0.000 0.298 136 V C -0.311 175.757 176.094 -0.044 0.000 1.031 136 V CA -0.326 61.958 62.300 -0.025 0.000 0.871 136 V CB 2.232 34.044 31.823 -0.019 0.000 0.988 136 V HN 0.956 nan 8.190 nan 0.000 0.432 137 T N 8.475 123.009 114.554 -0.034 0.000 2.767 137 T HA 0.621 4.952 4.350 -0.031 0.000 0.284 137 T C -0.339 174.335 174.700 -0.043 0.000 0.973 137 T CA -0.110 61.962 62.100 -0.047 0.000 0.996 137 T CB 0.648 69.510 68.868 -0.010 0.000 0.927 137 T HN 0.516 nan 8.240 nan 0.000 0.456 138 L N 1.859 123.025 121.223 -0.096 0.000 2.279 138 L HA 0.970 5.291 4.340 -0.031 0.000 0.262 138 L C 0.654 177.492 176.870 -0.054 0.000 1.019 138 L CA -1.027 53.778 54.840 -0.059 0.000 0.823 138 L CB 2.147 44.158 42.059 -0.079 0.000 1.358 138 L HN 0.792 nan 8.230 nan 0.000 0.432 139 G N -0.864 108.014 108.800 0.130 0.000 2.682 139 G HA2 0.608 4.549 3.960 -0.031 0.000 0.303 139 G HA3 0.608 4.549 3.960 -0.031 0.000 0.303 139 G C -2.186 173.005 174.900 0.485 0.000 1.341 139 G CA -0.332 44.961 45.100 0.321 0.000 0.784 139 G HN 0.601 nan 8.290 nan 0.000 0.497 140 c N -0.280 118.584 118.600 0.439 0.000 2.782 140 c HA 0.676 5.228 4.570 -0.031 0.000 0.328 140 c C -0.538 173.679 174.090 0.211 0.000 1.145 140 c CA -0.588 55.898 56.329 0.262 0.000 1.358 140 c CB 1.022 43.591 42.510 0.098 0.000 1.841 140 c HN 0.717 nan 8.230 nan 0.000 0.477 141 L N 3.565 124.900 121.223 0.186 0.000 2.298 141 L HA 0.648 4.970 4.340 -0.031 0.000 0.284 141 L C -0.913 176.019 176.870 0.103 0.000 1.013 141 L CA -0.254 54.699 54.840 0.187 0.000 0.824 141 L CB 1.324 43.546 42.059 0.272 0.000 1.221 141 L HN 0.516 nan 8.230 nan 0.000 0.418 142 V N 5.753 125.727 119.914 0.099 0.000 2.304 142 V HA 0.332 4.434 4.120 -0.031 0.000 0.269 142 V C 0.033 176.235 176.094 0.180 0.000 1.036 142 V CA -0.493 61.839 62.300 0.052 0.000 0.840 142 V CB 1.222 33.061 31.823 0.026 0.000 1.036 142 V HN 0.653 nan 8.190 nan 0.000 0.466 143 K N 3.311 123.775 120.400 0.108 0.000 2.318 143 K HA 0.669 4.970 4.320 -0.031 0.000 0.249 143 K C 0.704 177.383 176.600 0.132 0.000 0.942 143 K CA 0.103 56.482 56.287 0.153 0.000 0.808 143 K CB 1.828 34.440 32.500 0.186 0.000 1.189 143 K HN 0.804 nan 8.250 nan 0.000 0.428 144 G N 2.644 111.496 108.800 0.086 0.000 2.246 144 G HA2 -0.283 3.659 3.960 -0.031 0.000 0.273 144 G HA3 -0.283 3.659 3.960 -0.031 0.000 0.273 144 G C -0.626 174.331 174.900 0.095 0.000 1.055 144 G CA 1.012 46.144 45.100 0.053 0.000 0.851 144 G HN 0.670 nan 8.290 nan 0.000 0.500 145 Y N -2.140 118.182 120.300 0.036 0.000 2.568 145 Y HA 0.884 5.415 4.550 -0.032 0.000 0.327 145 Y C -0.359 175.689 175.900 0.246 0.000 1.163 145 Y CA -2.990 55.101 58.100 -0.016 0.000 1.219 145 Y CB 1.398 39.655 38.460 -0.339 0.000 1.308 145 Y HN 0.466 nan 8.280 nan 0.000 0.503 146 F N 2.475 122.612 119.950 0.312 0.000 2.660 146 F HA 0.484 4.994 4.527 -0.028 0.000 0.320 146 F C -3.073 172.995 175.800 0.447 0.000 1.099 146 F CA -1.687 56.529 58.000 0.361 0.000 1.061 146 F CB 1.991 41.091 39.000 0.167 0.000 1.300 146 F HN 0.483 nan 8.300 nan 0.000 0.479 147 P HA 0.281 nan 4.420 nan 0.000 0.314 147 P C -0.972 176.342 177.300 0.024 0.000 1.306 147 P CA -0.290 62.459 63.100 -0.586 0.000 0.782 147 P CB 1.303 32.583 31.700 -0.700 0.000 1.337 148 E N 0.289 120.366 120.200 -0.205 0.000 2.390 148 E HA 0.231 4.562 4.350 -0.031 0.000 0.261 148 E C -1.719 174.842 176.600 -0.066 0.000 1.076 148 E CA -0.780 55.542 56.400 -0.129 0.000 0.905 148 E CB -0.096 29.385 29.700 -0.366 0.000 0.984 148 E HN 0.444 nan 8.360 nan 0.000 0.427 149 P HA 0.416 nan 4.420 nan 0.000 0.310 149 P C -1.076 176.195 177.300 -0.050 0.000 1.292 149 P CA -0.588 62.488 63.100 -0.040 0.000 0.861 149 P CB 1.479 33.143 31.700 -0.059 0.000 1.337 150 V N -4.830 114.991 119.914 -0.154 0.000 2.962 150 V HA 0.790 4.891 4.120 -0.031 0.000 0.313 150 V C -0.586 175.424 176.094 -0.140 0.000 1.099 150 V CA -0.591 61.581 62.300 -0.212 0.000 0.971 150 V CB 1.340 32.866 31.823 -0.496 0.000 1.028 150 V HN 0.678 nan 8.190 nan 0.000 0.430 151 T N 1.952 116.433 114.554 -0.122 0.000 2.829 151 T HA 0.742 5.074 4.350 -0.031 0.000 0.280 151 T C -1.088 173.539 174.700 -0.122 0.000 0.999 151 T CA -0.305 61.738 62.100 -0.095 0.000 0.983 151 T CB 1.338 70.162 68.868 -0.073 0.000 0.968 151 T HN 0.915 nan 8.240 nan 0.000 0.446 152 V N 5.304 125.151 119.914 -0.112 0.000 2.531 152 V HA 0.681 4.782 4.120 -0.031 0.000 0.301 152 V C 0.286 176.279 176.094 -0.169 0.000 1.034 152 V CA -0.777 61.414 62.300 -0.181 0.000 0.865 152 V CB 1.833 33.564 31.823 -0.154 0.000 0.995 152 V HN 1.132 nan 8.190 nan 0.000 0.424 153 T N 0.010 114.408 114.554 -0.260 0.000 2.907 153 T HA 0.747 5.078 4.350 -0.031 0.000 0.290 153 T C -1.428 173.077 174.700 -0.325 0.000 1.066 153 T CA -0.766 61.242 62.100 -0.153 0.000 1.012 153 T CB 1.984 70.810 68.868 -0.070 0.000 1.184 153 T HN 0.459 nan 8.240 nan 0.000 0.522 154 W N 0.857 122.148 121.300 -0.014 0.000 2.619 154 W HA 0.540 5.179 4.660 -0.035 0.000 0.327 154 W C -0.164 176.350 176.519 -0.010 0.000 1.027 154 W CA -0.415 56.925 57.345 -0.009 0.000 1.233 154 W CB 0.902 30.357 29.460 -0.009 0.000 1.370 154 W HN 0.803 nan 8.180 nan 0.000 0.453 155 N N 1.970 120.774 118.700 0.173 0.000 2.725 155 N HA -0.236 4.486 4.740 -0.031 0.000 0.251 155 N C 0.159 175.704 175.510 0.058 0.000 1.031 155 N CA 1.626 54.738 53.050 0.103 0.000 0.720 155 N CB -1.625 36.933 38.487 0.120 0.000 0.930 155 N HN 0.482 nan 8.380 nan 0.000 0.543 156 S N -2.454 113.259 115.700 0.021 0.000 3.641 156 S HA -0.133 4.319 4.470 -0.031 0.000 0.346 156 S C 1.373 175.984 174.600 0.018 0.000 1.074 156 S CA 1.701 59.903 58.200 0.002 0.000 1.026 156 S CB -1.546 61.654 63.200 -0.001 0.000 0.908 156 S HN 1.663 nan 8.310 nan 0.000 0.479 157 G N -0.743 108.083 108.800 0.043 0.000 2.179 157 G HA2 -0.368 3.574 3.960 -0.031 0.000 0.260 157 G HA3 -0.368 3.574 3.960 -0.031 0.000 0.260 157 G C 0.921 175.853 174.900 0.054 0.000 0.977 157 G CA 0.866 45.997 45.100 0.052 0.000 0.641 157 G HN 0.887 nan 8.290 nan 0.000 0.533 158 S N -0.597 115.135 115.700 0.055 0.000 2.370 158 S HA 0.061 4.513 4.470 -0.031 0.000 0.226 158 S C 1.083 175.712 174.600 0.048 0.000 1.033 158 S CA 0.743 58.969 58.200 0.043 0.000 1.011 158 S CB -0.004 63.221 63.200 0.041 0.000 0.852 158 S HN 0.365 nan 8.310 nan 0.000 0.457 159 L N 3.183 124.454 121.223 0.081 0.000 2.334 159 L HA 0.242 4.563 4.340 -0.031 0.000 0.286 159 L C 1.046 177.954 176.870 0.062 0.000 1.108 159 L CA 0.174 55.053 54.840 0.066 0.000 0.875 159 L CB 0.167 42.287 42.059 0.101 0.000 1.246 159 L HN 0.277 nan 8.230 nan 0.000 0.439 160 S N 0.936 116.648 115.700 0.019 0.000 2.460 160 S HA 0.096 4.547 4.470 -0.031 0.000 0.226 160 S C 0.974 175.550 174.600 -0.041 0.000 1.057 160 S CA -0.267 57.936 58.200 0.005 0.000 0.948 160 S CB 0.145 63.346 63.200 0.001 0.000 0.822 160 S HN 0.521 nan 8.310 nan 0.000 0.512 161 S N 1.040 116.706 115.700 -0.055 0.000 2.592 161 S HA 0.529 4.981 4.470 -0.031 0.000 0.271 161 S C 1.198 175.715 174.600 -0.139 0.000 1.326 161 S CA 0.104 58.251 58.200 -0.087 0.000 1.024 161 S CB 0.601 63.763 63.200 -0.063 0.000 0.921 161 S HN 1.115 nan 8.310 nan 0.000 0.527 162 G N 0.592 109.282 108.800 -0.183 0.000 2.153 162 G HA2 -0.220 3.722 3.960 -0.031 0.000 0.252 162 G HA3 -0.220 3.722 3.960 -0.031 0.000 0.252 162 G C -0.032 174.655 174.900 -0.356 0.000 0.994 162 G CA 0.123 45.080 45.100 -0.238 0.000 0.698 162 G HN 0.660 nan 8.290 nan 0.000 0.521 163 V N -0.040 119.646 119.914 -0.381 0.000 2.532 163 V HA 0.657 4.758 4.120 -0.031 0.000 0.295 163 V C 0.093 175.889 176.094 -0.497 0.000 1.041 163 V CA -0.584 61.510 62.300 -0.343 0.000 0.926 163 V CB 1.670 33.427 31.823 -0.110 0.000 0.992 163 V HN 0.407 nan 8.190 nan 0.000 0.457 164 H N 1.099 120.119 119.070 -0.084 0.000 3.108 164 H HA 0.375 4.911 4.556 -0.034 0.000 0.301 164 H C -0.467 174.702 175.328 -0.264 0.000 1.139 164 H CA -0.356 55.533 56.048 -0.266 0.000 1.552 164 H CB 1.307 30.851 29.762 -0.363 0.000 1.663 164 H HN 0.625 nan 8.280 nan 0.000 0.517 165 T N 3.977 118.473 114.554 -0.096 0.000 2.767 165 T HA 0.255 4.586 4.350 -0.031 0.000 0.288 165 T C -0.188 174.435 174.700 -0.129 0.000 0.963 165 T CA -0.387 61.737 62.100 0.040 0.000 1.019 165 T CB 0.210 69.133 68.868 0.092 0.000 0.923 165 T HN 0.192 nan 8.240 nan 0.000 0.468 166 F N 3.439 123.473 119.950 0.141 0.000 2.397 166 F HA 0.414 4.927 4.527 -0.023 0.000 0.331 166 F C -1.830 174.030 175.800 0.101 0.000 1.090 166 F CA -2.682 55.385 58.000 0.111 0.000 1.065 166 F CB 0.280 39.341 39.000 0.102 0.000 1.184 166 F HN 0.324 nan 8.300 nan 0.000 0.499 167 P HA 0.109 nan 4.420 nan 0.000 0.263 167 P C -0.679 176.736 177.300 0.191 0.000 1.195 167 P CA -0.017 63.183 63.100 0.166 0.000 0.762 167 P CB 0.364 32.148 31.700 0.140 0.000 0.799 168 A N 3.583 126.504 122.820 0.167 0.000 2.536 168 A HA 0.238 4.539 4.320 -0.031 0.000 0.234 168 A C -0.007 177.717 177.584 0.232 0.000 1.076 168 A CA 0.205 52.363 52.037 0.203 0.000 0.769 168 A CB 0.054 19.146 19.000 0.153 0.000 1.020 168 A HN 0.390 nan 8.150 nan 0.000 0.508 169 V N 2.227 122.285 119.914 0.239 0.000 2.540 169 V HA 0.452 4.554 4.120 -0.031 0.000 0.302 169 V C -0.360 175.824 176.094 0.150 0.000 1.035 169 V CA -0.533 61.875 62.300 0.180 0.000 0.873 169 V CB 1.341 33.222 31.823 0.097 0.000 0.992 169 V HN 0.845 nan 8.190 nan 0.000 0.428 170 L N 4.065 125.313 121.223 0.042 0.000 2.309 170 L HA 0.729 5.050 4.340 -0.031 0.000 0.282 170 L C -0.434 176.327 176.870 -0.182 0.000 1.036 170 L CA 0.349 55.005 54.840 -0.307 0.000 0.806 170 L CB 1.522 43.283 42.059 -0.496 0.000 1.220 170 L HN 0.846 nan 8.230 nan 0.000 0.429 171 Q N 2.955 122.626 119.800 -0.215 0.000 2.275 171 Q HA 0.357 4.678 4.340 -0.031 0.000 0.258 171 Q C -0.654 175.253 176.000 -0.155 0.000 0.960 171 Q CA -0.370 55.352 55.803 -0.136 0.000 0.801 171 Q CB 1.638 30.326 28.738 -0.083 0.000 1.302 171 Q HN 0.786 nan 8.270 nan 0.000 0.433 172 S N 4.330 119.947 115.700 -0.138 0.000 3.405 172 S HA -0.175 4.277 4.470 -0.031 0.000 0.373 172 S C -0.444 174.035 174.600 -0.202 0.000 0.939 172 S CA 1.294 59.408 58.200 -0.142 0.000 1.295 172 S CB -1.069 62.070 63.200 -0.102 0.000 0.919 172 S HN 0.991 nan 8.310 nan 0.000 0.535 173 D N -1.626 118.606 120.400 -0.281 0.000 3.079 173 D HA -0.199 4.423 4.640 -0.031 0.000 0.214 173 D C -0.205 175.840 176.300 -0.426 0.000 1.145 173 D CA 1.577 55.303 54.000 -0.457 0.000 0.958 173 D CB -1.142 39.390 40.800 -0.447 0.000 1.117 173 D HN 0.647 nan 8.370 nan 0.000 0.416 174 L N -0.249 120.793 121.223 -0.300 0.000 2.431 174 L HA 0.466 4.788 4.340 -0.031 0.000 0.266 174 L C -0.473 176.198 176.870 -0.330 0.000 0.978 174 L CA -1.021 53.697 54.840 -0.203 0.000 0.822 174 L CB 1.622 43.609 42.059 -0.120 0.000 1.310 174 L HN -0.223 nan 8.230 nan 0.000 0.409 175 Y N 0.490 120.607 120.300 -0.304 0.000 2.419 175 Y HA 0.639 5.172 4.550 -0.028 0.000 0.328 175 Y C 0.237 175.776 175.900 -0.602 0.000 1.162 175 Y CA -0.425 57.333 58.100 -0.570 0.000 1.174 175 Y CB 2.278 40.101 38.460 -1.061 0.000 1.228 175 Y HN 0.371 nan 8.280 nan 0.000 0.473 176 T N 4.299 118.814 114.554 -0.065 0.000 3.032 176 T HA 0.596 4.928 4.350 -0.031 0.000 0.312 176 T C -1.388 173.432 174.700 0.200 0.000 1.078 176 T CA -0.708 61.448 62.100 0.094 0.000 1.028 176 T CB 1.020 69.935 68.868 0.078 0.000 1.091 176 T HN 0.497 nan 8.240 nan 0.000 0.457 177 L N 0.347 121.742 121.223 0.287 0.000 2.301 177 L HA 1.077 5.399 4.340 -0.031 0.000 0.249 177 L C -0.497 176.509 176.870 0.227 0.000 1.069 177 L CA -0.898 54.097 54.840 0.259 0.000 0.865 177 L CB 1.707 43.938 42.059 0.286 0.000 1.467 177 L HN 0.689 nan 8.230 nan 0.000 0.419 178 S N -0.957 114.900 115.700 0.261 0.000 2.579 178 S HA 0.865 5.317 4.470 -0.031 0.000 0.272 178 S C -0.886 173.967 174.600 0.422 0.000 1.141 178 S CA -0.423 57.939 58.200 0.270 0.000 0.843 178 S CB 1.307 64.611 63.200 0.173 0.000 1.122 178 S HN 1.090 nan 8.310 nan 0.000 0.468 179 S N 0.679 116.640 115.700 0.434 0.000 2.541 179 S HA 0.818 5.270 4.470 -0.031 0.000 0.280 179 S C -0.945 173.986 174.600 0.551 0.000 1.112 179 S CA -0.340 58.184 58.200 0.539 0.000 0.925 179 S CB 1.406 64.927 63.200 0.534 0.000 1.067 179 S HN 1.497 nan 8.310 nan 0.000 0.479 180 S N 2.435 118.377 115.700 0.404 0.000 2.536 180 S HA 0.855 5.306 4.470 -0.031 0.000 0.298 180 S C -1.063 173.396 174.600 -0.236 0.000 1.083 180 S CA -0.711 57.568 58.200 0.131 0.000 0.995 180 S CB 1.616 64.966 63.200 0.249 0.000 1.058 180 S HN 0.848 nan 8.310 nan 0.000 0.488 181 V N 1.815 121.376 119.914 -0.587 0.000 2.709 181 V HA 0.697 4.799 4.120 -0.031 0.000 0.308 181 V C -0.992 174.860 176.094 -0.404 0.000 1.062 181 V CA -0.171 61.677 62.300 -0.753 0.000 0.901 181 V CB 2.367 33.282 31.823 -1.515 0.000 1.003 181 V HN 1.121 nan 8.190 nan 0.000 0.425 182 T N 6.198 120.589 114.554 -0.272 0.000 2.842 182 T HA 0.583 4.915 4.350 -0.031 0.000 0.308 182 T C -0.514 174.104 174.700 -0.137 0.000 1.041 182 T CA -0.268 61.740 62.100 -0.153 0.000 0.964 182 T CB 0.976 69.793 68.868 -0.084 0.000 0.972 182 T HN 0.911 nan 8.240 nan 0.000 0.460 183 V N 2.163 122.008 119.914 -0.115 0.000 2.960 183 V HA 0.833 4.935 4.120 -0.031 0.000 0.315 183 V C -2.720 173.344 176.094 -0.050 0.000 1.087 183 V CA -3.209 59.042 62.300 -0.082 0.000 0.982 183 V CB 1.721 33.497 31.823 -0.079 0.000 1.039 183 V HN 0.443 nan 8.190 nan 0.000 0.437 184 P HA 0.193 nan 4.420 nan 0.000 0.269 184 P C 0.668 177.958 177.300 -0.018 0.000 1.209 184 P CA 0.100 63.187 63.100 -0.023 0.000 0.776 184 P CB 1.088 32.777 31.700 -0.018 0.000 0.876 185 S N 1.186 116.879 115.700 -0.012 0.000 2.399 185 S HA -0.160 4.291 4.470 -0.031 0.000 0.231 185 S C 2.056 176.654 174.600 -0.004 0.000 1.022 185 S CA 1.680 59.875 58.200 -0.008 0.000 0.983 185 S CB -0.803 62.394 63.200 -0.005 0.000 0.803 185 S HN 0.696 nan 8.310 nan 0.000 0.480 186 S N 2.037 117.735 115.700 -0.004 0.000 2.383 186 S HA -0.045 4.407 4.470 -0.031 0.000 0.229 186 S C -0.964 173.636 174.600 0.001 0.000 1.030 186 S CA 1.030 59.229 58.200 -0.001 0.000 1.002 186 S CB -1.024 62.175 63.200 -0.001 0.000 0.829 186 S HN 0.340 nan 8.310 nan 0.000 0.467 187 P HA 0.151 nan 4.420 nan 0.000 0.245 187 P C 0.262 177.567 177.300 0.008 0.000 1.206 187 P CA 0.463 63.566 63.100 0.003 0.000 0.781 187 P CB 0.204 31.904 31.700 -0.001 0.000 0.994 188 R N 0.325 120.829 120.500 0.005 0.000 2.584 188 R HA 0.227 4.549 4.340 -0.031 0.000 0.276 188 R C -2.381 173.925 176.300 0.010 0.000 1.046 188 R CA -1.818 54.289 56.100 0.011 0.000 0.906 188 R CB 1.157 31.463 30.300 0.010 0.000 1.215 188 R HN -0.158 nan 8.270 nan 0.000 0.449 189 P HA 0.043 nan 4.420 nan 0.000 0.242 189 P C 0.577 177.889 177.300 0.021 0.000 1.197 189 P CA 0.302 63.415 63.100 0.022 0.000 0.765 189 P CB 0.495 32.209 31.700 0.023 0.000 0.936 190 S N 1.009 116.718 115.700 0.016 0.000 2.392 190 S HA -0.170 4.281 4.470 -0.031 0.000 0.232 190 S C 1.247 175.857 174.600 0.017 0.000 1.041 190 S CA 1.441 59.650 58.200 0.014 0.000 1.026 190 S CB -0.407 62.800 63.200 0.011 0.000 0.845 190 S HN 0.485 nan 8.310 nan 0.000 0.465 191 E N 0.343 120.555 120.200 0.020 0.000 2.789 191 E HA 0.204 4.536 4.350 -0.031 0.000 0.208 191 E C -0.969 175.651 176.600 0.032 0.000 0.988 191 E CA -0.225 56.189 56.400 0.023 0.000 1.092 191 E CB 0.708 30.420 29.700 0.019 0.000 1.066 191 E HN 0.192 nan 8.360 nan 0.000 0.465 192 T N 0.172 114.749 114.554 0.038 0.000 0.587 192 T HA -0.153 4.179 4.350 -0.031 0.000 0.768 192 T C -0.463 174.281 174.700 0.073 0.000 0.992 192 T CA 0.133 62.263 62.100 0.051 0.000 4.050 192 T CB -0.338 68.555 68.868 0.043 0.000 2.287 192 T HN 0.042 nan 8.240 nan 0.000 0.395 193 V N 5.116 125.090 119.914 0.101 0.000 2.443 193 V HA 0.679 4.781 4.120 -0.031 0.000 0.293 193 V C 0.277 176.501 176.094 0.216 0.000 1.021 193 V CA -0.485 61.914 62.300 0.165 0.000 0.848 193 V CB 2.470 34.377 31.823 0.142 0.000 0.998 193 V HN 1.090 nan 8.190 nan 0.000 0.424 194 T N 2.997 117.687 114.554 0.225 0.000 2.876 194 T HA 0.416 4.748 4.350 -0.031 0.000 0.289 194 T C -0.373 174.314 174.700 -0.022 0.000 1.014 194 T CA -0.548 61.619 62.100 0.112 0.000 0.986 194 T CB 1.463 70.350 68.868 0.033 0.000 1.021 194 T HN 0.883 nan 8.240 nan 0.000 0.458 195 c N 2.329 120.732 118.600 -0.327 0.000 2.281 195 c HA 0.659 5.211 4.570 -0.031 0.000 0.325 195 c C -0.026 173.782 174.090 -0.469 0.000 1.282 195 c CA -1.284 54.528 56.329 -0.863 0.000 1.640 195 c CB -1.380 40.257 42.510 -1.455 0.000 2.288 195 c HN 0.894 nan 8.230 nan 0.000 0.507 196 N N 2.246 120.704 118.700 -0.403 0.000 2.422 196 N HA 0.536 5.258 4.740 -0.031 0.000 0.264 196 N C -0.869 174.483 175.510 -0.263 0.000 1.063 196 N CA -0.453 52.447 53.050 -0.249 0.000 0.959 196 N CB 1.442 39.824 38.487 -0.175 0.000 1.087 196 N HN 0.639 nan 8.380 nan 0.000 0.483 197 V N 1.331 121.118 119.914 -0.211 0.000 2.444 197 V HA 0.726 4.828 4.120 -0.031 0.000 0.294 197 V C -0.290 175.718 176.094 -0.143 0.000 1.022 197 V CA -0.814 61.370 62.300 -0.195 0.000 0.850 197 V CB 1.176 32.877 31.823 -0.204 0.000 0.992 197 V HN 0.786 nan 8.190 nan 0.000 0.426 198 A N 3.139 125.882 122.820 -0.129 0.000 2.343 198 A HA 0.698 5.000 4.320 -0.031 0.000 0.316 198 A C -0.592 176.956 177.584 -0.060 0.000 1.104 198 A CA -0.487 51.498 52.037 -0.087 0.000 0.768 198 A CB 0.801 19.753 19.000 -0.080 0.000 1.213 198 A HN 0.992 nan 8.150 nan 0.000 0.456 199 H N 4.523 123.495 119.070 -0.165 0.000 2.541 199 H HA 0.266 4.803 4.556 -0.032 0.000 0.246 199 H C -2.218 173.045 175.328 -0.108 0.000 1.341 199 H CA -1.931 54.011 56.048 -0.177 0.000 1.469 199 H CB 1.211 30.856 29.762 -0.195 0.000 1.472 199 H HN 0.397 nan 8.280 nan 0.000 0.503 200 P HA -0.279 nan 4.420 nan 0.000 0.219 200 P C 1.534 178.659 177.300 -0.291 0.000 1.161 200 P CA 2.493 65.466 63.100 -0.211 0.000 0.909 200 P CB 0.140 31.741 31.700 -0.166 0.000 0.793 201 A N -1.275 121.254 122.820 -0.485 0.000 2.009 201 A HA -0.226 4.075 4.320 -0.031 0.000 0.222 201 A C 2.085 179.503 177.584 -0.278 0.000 1.175 201 A CA 2.503 54.295 52.037 -0.408 0.000 0.651 201 A CB -1.283 17.415 19.000 -0.503 0.000 0.815 201 A HN 0.252 nan 8.150 nan 0.000 0.459 202 S N -2.075 113.444 115.700 -0.302 0.000 2.578 202 S HA 0.317 4.769 4.470 -0.031 0.000 0.231 202 S C 0.871 175.449 174.600 -0.036 0.000 0.994 202 S CA 0.684 58.851 58.200 -0.055 0.000 0.956 202 S CB 0.414 63.697 63.200 0.139 0.000 0.870 202 S HN 0.757 nan 8.310 nan 0.000 0.494 203 S N 1.132 116.783 115.700 -0.081 0.000 3.011 203 S HA -0.189 4.263 4.470 -0.031 0.000 0.278 203 S C 0.420 175.001 174.600 -0.032 0.000 1.300 203 S CA 1.330 59.496 58.200 -0.056 0.000 1.248 203 S CB -1.889 61.287 63.200 -0.040 0.000 1.517 203 S HN 0.657 nan 8.310 nan 0.000 0.685 204 T N 1.995 116.546 114.554 -0.004 0.000 2.946 204 T HA 0.289 4.621 4.350 -0.031 0.000 0.312 204 T C 0.007 174.693 174.700 -0.023 0.000 1.066 204 T CA 0.644 62.746 62.100 0.003 0.000 1.138 204 T CB 0.737 69.629 68.868 0.041 0.000 1.014 204 T HN 0.471 nan 8.240 nan 0.000 0.544 205 K N 2.086 122.463 120.400 -0.038 0.000 2.690 205 K HA 0.475 4.777 4.320 -0.031 0.000 0.264 205 K C -1.243 175.320 176.600 -0.061 0.000 1.040 205 K CA -0.616 55.638 56.287 -0.055 0.000 0.946 205 K CB 0.920 33.391 32.500 -0.049 0.000 1.268 205 K HN 0.509 nan 8.250 nan 0.000 0.473 206 V N -0.444 119.421 119.914 -0.082 0.000 2.823 206 V HA 0.710 4.811 4.120 -0.031 0.000 0.312 206 V C -1.287 174.745 176.094 -0.103 0.000 1.072 206 V CA -0.648 61.602 62.300 -0.083 0.000 0.937 206 V CB 2.101 33.871 31.823 -0.088 0.000 1.013 206 V HN 0.586 nan 8.190 nan 0.000 0.430 207 D N 2.449 122.799 120.400 -0.084 0.000 2.462 207 D HA 0.493 5.115 4.640 -0.031 0.000 0.245 207 D C -0.724 175.535 176.300 -0.068 0.000 1.122 207 D CA -0.246 53.699 54.000 -0.092 0.000 0.864 207 D CB 1.817 42.577 40.800 -0.067 0.000 1.098 207 D HN 0.548 nan 8.370 nan 0.000 0.541 208 K N 1.446 121.796 120.400 -0.083 0.000 2.253 208 K HA 0.211 4.513 4.320 -0.031 0.000 0.277 208 K C 0.019 176.621 176.600 0.004 0.000 1.053 208 K CA -0.518 55.751 56.287 -0.031 0.000 0.892 208 K CB 1.016 33.503 32.500 -0.022 0.000 1.102 208 K HN 0.111 nan 8.250 nan 0.000 0.469 209 K N 3.793 124.211 120.400 0.031 0.000 2.276 209 K HA 0.193 4.495 4.320 -0.031 0.000 0.283 209 K C -0.569 176.084 176.600 0.088 0.000 1.044 209 K CA -0.559 55.765 56.287 0.061 0.000 0.944 209 K CB 0.453 32.981 32.500 0.047 0.000 1.012 209 K HN 0.382 nan 8.250 nan 0.000 0.472 210 I N 4.916 125.564 120.570 0.129 0.000 2.379 210 I HA 0.041 4.192 4.170 -0.031 0.000 0.290 210 I C -0.467 175.703 176.117 0.088 0.000 1.063 210 I CA -0.093 61.285 61.300 0.131 0.000 1.351 210 I CB 1.161 39.266 38.000 0.175 0.000 1.410 210 I HN 0.235 nan 8.210 nan 0.000 0.505 211 V N 9.089 129.046 119.914 0.073 0.000 2.398 211 V HA 0.411 4.513 4.120 -0.031 0.000 0.286 211 V C -1.779 174.342 176.094 0.046 0.000 1.026 211 V CA -1.556 60.776 62.300 0.053 0.000 0.868 211 V CB 1.337 33.188 31.823 0.047 0.000 0.982 211 V HN 0.632 nan 8.190 nan 0.000 0.443 212 P HA 0.285 nan 4.420 nan 0.000 0.269 212 P C -0.724 176.593 177.300 0.027 0.000 1.209 212 P CA -0.206 62.912 63.100 0.031 0.000 0.776 212 P CB 0.791 32.506 31.700 0.024 0.000 0.876 213 R N 0.677 121.191 120.500 0.024 0.000 2.885 213 R HA 0.781 5.103 4.340 -0.031 0.000 0.260 213 R C -1.032 175.277 176.300 0.015 0.000 1.107 213 R CA -0.870 55.242 56.100 0.019 0.000 0.978 213 R CB 1.416 31.729 30.300 0.021 0.000 1.227 213 R HN 0.474 nan 8.270 nan 0.000 0.473 214 D N 0.000 120.407 120.400 0.011 0.000 6.856 214 D HA 0.000 4.622 4.640 -0.031 0.000 0.175 214 D CA 0.000 54.005 54.000 0.008 0.000 0.868 214 D CB 0.000 40.805 40.800 0.008 0.000 0.688 214 D HN 0.000 nan 8.370 nan 0.000 0.683