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 3cg7_1_A DATA FIRST_RESID 3 DATA SEQUENCE YQHCPFDTLL ILDFETTSDA ANQDYPCEVI QFAIVAYDVP NDKIREDISF DATA SEQUENCE NKYVKPVLNR TLTKNCVDFT GIPQRSIDTA DTFDVVYEQF QQWLITLGLE DATA SEQUENCE EGKFAFVCDS RQDLWRIAQY QMKLSNIQMP AFFRQYINLY KIFTNEMDRM DATA SEQUENCE GPKELSATTN IGKMNEYYDL PTIGRAHDAM DDCLNIATIL QRMINMGAKV DATA SEQUENCE TVNELLTCCA SWRRQPLVYN KEWRSSFMDA GKIFERVLPL VVTTIRAGDF DATA SEQUENCE RLEMYGVCRY CRKGMDVCGT SHQQTPHDLY KNEEDPIHFA KIAGYY 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.826 175.900 -0.123 0.000 1.272 3 Y CA 0.000 58.038 58.100 -0.103 0.000 1.940 3 Y CB 0.000 38.398 38.460 -0.103 0.000 1.050 4 Q N 1.237 120.914 119.800 -0.205 0.000 2.389 4 Q HA 0.248 4.587 4.340 -0.001 0.000 0.244 4 Q C -0.244 175.518 176.000 -0.396 0.000 1.056 4 Q CA -0.126 55.552 55.803 -0.209 0.000 0.908 4 Q CB 0.245 28.988 28.738 0.008 0.000 1.273 4 Q HN 0.856 nan 8.270 nan 0.000 0.471 5 H N 0.793 119.640 119.070 -0.371 0.000 2.462 5 H HA -0.027 4.529 4.556 -0.001 0.000 0.292 5 H C 0.421 175.712 175.328 -0.063 0.000 1.049 5 H CA 0.202 56.092 56.048 -0.264 0.000 1.334 5 H CB 0.512 30.156 29.762 -0.197 0.000 1.404 5 H HN 0.493 nan 8.280 nan 0.000 0.544 6 C N 3.569 122.936 119.300 0.112 0.000 2.464 6 C HA 0.135 4.594 4.460 -0.001 0.000 0.370 6 C C -1.069 173.980 174.990 0.098 0.000 1.267 6 C CA -1.717 57.391 59.018 0.151 0.000 1.781 6 C CB 0.430 28.293 27.740 0.206 0.000 2.431 6 C HN 0.368 nan 8.230 nan 0.000 0.556 7 P HA 0.100 nan 4.420 nan 0.000 0.249 7 P C -0.143 177.015 177.300 -0.236 0.000 1.229 7 P CA 0.458 63.478 63.100 -0.134 0.000 0.788 7 P CB -0.042 31.530 31.700 -0.213 0.000 1.072 8 F N 0.590 120.617 119.950 0.128 0.000 2.379 8 F HA 0.233 4.760 4.527 -0.001 0.000 0.332 8 F C 1.643 177.496 175.800 0.088 0.000 1.096 8 F CA -0.292 57.776 58.000 0.113 0.000 1.105 8 F CB 0.548 39.619 39.000 0.119 0.000 1.189 8 F HN -0.291 nan 8.300 nan 0.000 0.515 9 D N -0.380 120.177 120.400 0.261 0.000 2.305 9 D HA -0.004 4.636 4.640 -0.001 0.000 0.206 9 D C 0.639 176.998 176.300 0.099 0.000 0.974 9 D CA 0.974 55.054 54.000 0.133 0.000 0.871 9 D CB 0.440 41.288 40.800 0.080 0.000 0.947 9 D HN 0.453 nan 8.370 nan 0.000 0.516 10 T N -0.242 114.408 114.554 0.159 0.000 3.032 10 T HA 0.515 4.864 4.350 -0.001 0.000 0.312 10 T C -1.542 173.237 174.700 0.131 0.000 1.078 10 T CA -0.716 61.438 62.100 0.090 0.000 1.028 10 T CB 0.758 69.624 68.868 -0.004 0.000 1.091 10 T HN -0.165 nan 8.240 nan 0.000 0.457 11 L N 4.709 126.026 121.223 0.157 0.000 2.307 11 L HA 0.608 4.948 4.340 -0.001 0.000 0.284 11 L C -0.452 176.458 176.870 0.066 0.000 1.023 11 L CA -1.042 53.864 54.840 0.110 0.000 0.810 11 L CB 1.708 43.885 42.059 0.197 0.000 1.231 11 L HN 0.515 nan 8.230 nan 0.000 0.423 12 L N 4.756 125.939 121.223 -0.067 0.000 2.276 12 L HA 0.422 4.762 4.340 -0.001 0.000 0.286 12 L C -0.555 176.383 176.870 0.112 0.000 1.024 12 L CA -0.596 54.209 54.840 -0.058 0.000 0.826 12 L CB 1.500 43.297 42.059 -0.436 0.000 1.211 12 L HN 0.455 nan 8.230 nan 0.000 0.422 13 I N 4.716 125.380 120.570 0.158 0.000 2.337 13 I HA 0.257 4.427 4.170 -0.001 0.000 0.291 13 I C -0.120 176.107 176.117 0.184 0.000 1.046 13 I CA 0.270 61.659 61.300 0.150 0.000 1.324 13 I CB 1.174 39.221 38.000 0.079 0.000 1.409 13 I HN 0.435 nan 8.210 nan 0.000 0.494 14 L N 6.614 127.938 121.223 0.169 0.000 2.346 14 L HA 0.671 5.011 4.340 -0.001 0.000 0.276 14 L C -1.340 175.461 176.870 -0.115 0.000 1.006 14 L CA -0.354 54.521 54.840 0.057 0.000 0.817 14 L CB 1.786 43.859 42.059 0.023 0.000 1.272 14 L HN 0.579 nan 8.230 nan 0.000 0.421 15 D N 2.579 122.879 120.400 -0.167 0.000 2.879 15 D HA 0.487 5.126 4.640 -0.001 0.000 0.236 15 D C -1.612 174.543 176.300 -0.241 0.000 1.171 15 D CA -0.198 53.695 54.000 -0.179 0.000 0.868 15 D CB 1.532 42.308 40.800 -0.040 0.000 1.598 15 D HN 0.216 nan 8.370 nan 0.000 0.497 16 F N 1.616 121.550 119.950 -0.026 0.000 2.480 16 F HA 0.472 4.998 4.527 -0.001 0.000 0.329 16 F C 0.412 176.218 175.800 0.011 0.000 1.091 16 F CA -0.694 57.281 58.000 -0.042 0.000 0.972 16 F CB 1.747 40.652 39.000 -0.158 0.000 1.150 16 F HN 0.123 nan 8.300 nan 0.000 0.467 17 E N 0.832 121.194 120.200 0.270 0.000 2.227 17 E HA 0.525 4.874 4.350 -0.001 0.000 0.268 17 E C -0.427 176.261 176.600 0.148 0.000 0.907 17 E CA -0.505 56.010 56.400 0.191 0.000 0.786 17 E CB 2.123 31.933 29.700 0.183 0.000 1.191 17 E HN 0.642 nan 8.360 nan 0.000 0.411 18 T N -2.535 112.079 114.554 0.099 0.000 2.907 18 T HA 0.494 4.843 4.350 -0.001 0.000 0.290 18 T C 0.169 174.908 174.700 0.065 0.000 1.066 18 T CA -0.847 61.286 62.100 0.056 0.000 1.012 18 T CB 1.118 69.982 68.868 -0.006 0.000 1.184 18 T HN 0.389 nan 8.240 nan 0.000 0.522 19 T N 0.290 114.901 114.554 0.095 0.000 2.937 19 T HA 0.495 4.844 4.350 -0.001 0.000 0.316 19 T C 0.348 175.027 174.700 -0.034 0.000 1.079 19 T CA -0.098 62.073 62.100 0.119 0.000 1.131 19 T CB -0.015 69.027 68.868 0.291 0.000 1.000 19 T HN 1.622 nan 8.240 nan 0.000 0.549 20 S N 0.099 115.603 115.700 -0.327 0.000 2.611 20 S HA 0.527 4.997 4.470 -0.001 0.000 0.268 20 S C -2.056 172.051 174.600 -0.823 0.000 1.156 20 S CA -1.048 56.691 58.200 -0.768 0.000 0.817 20 S CB 2.075 65.015 63.200 -0.433 0.000 1.122 20 S HN 0.871 nan 8.310 nan 0.000 0.466 21 D N 0.186 120.094 120.400 -0.820 0.000 2.330 21 D HA 0.654 5.294 4.640 -0.001 0.000 0.249 21 D C 1.073 177.204 176.300 -0.282 0.000 1.306 21 D CA 0.149 53.901 54.000 -0.414 0.000 0.956 21 D CB 1.079 41.728 40.800 -0.251 0.000 1.261 21 D HN 0.823 nan 8.370 nan 0.000 0.544 22 A N 3.272 125.936 122.820 -0.259 0.000 1.942 22 A HA -0.274 4.045 4.320 -0.001 0.000 0.227 22 A C 2.027 179.521 177.584 -0.151 0.000 1.445 22 A CA 2.584 54.482 52.037 -0.232 0.000 0.704 22 A CB -0.841 18.039 19.000 -0.201 0.000 0.841 22 A HN 0.751 nan 8.150 nan 0.000 0.495 23 A N -1.810 120.944 122.820 -0.110 0.000 2.238 23 A HA 0.272 4.592 4.320 -0.001 0.000 0.208 23 A C 0.725 178.275 177.584 -0.057 0.000 1.177 23 A CA 0.829 52.823 52.037 -0.072 0.000 0.804 23 A CB -0.404 18.561 19.000 -0.059 0.000 0.823 23 A HN 0.573 nan 8.150 nan 0.000 0.482 24 N N -0.821 117.848 118.700 -0.052 0.000 2.461 24 N HA 0.375 5.114 4.740 -0.001 0.000 0.284 24 N C -0.141 175.393 175.510 0.041 0.000 1.049 24 N CA -0.324 52.720 53.050 -0.010 0.000 0.889 24 N CB 1.709 40.225 38.487 0.047 0.000 1.365 24 N HN -0.016 nan 8.380 nan 0.000 0.499 25 Q N 1.094 120.927 119.800 0.054 0.000 2.356 25 Q HA 0.194 4.533 4.340 -0.001 0.000 0.205 25 Q C -0.653 175.540 176.000 0.322 0.000 0.901 25 Q CA 0.347 56.256 55.803 0.177 0.000 0.938 25 Q CB 0.253 29.124 28.738 0.221 0.000 1.081 25 Q HN 0.581 nan 8.270 nan 0.000 0.517 26 D N 0.558 121.090 120.400 0.219 0.000 2.631 26 D HA 0.031 4.671 4.640 -0.001 0.000 0.227 26 D C -1.585 175.001 176.300 0.476 0.000 1.146 26 D CA -0.113 54.142 54.000 0.424 0.000 1.009 26 D CB -0.532 40.370 40.800 0.170 0.000 1.057 26 D HN 0.119 nan 8.370 nan 0.000 0.509 27 Y N 2.007 122.467 120.300 0.268 0.000 2.406 27 Y HA 0.396 4.945 4.550 -0.001 0.000 0.340 27 Y C -2.314 173.627 175.900 0.069 0.000 0.975 27 Y CA -2.309 55.898 58.100 0.180 0.000 1.056 27 Y CB 2.365 40.876 38.460 0.085 0.000 1.210 27 Y HN 0.097 nan 8.280 nan 0.000 0.448 28 P HA 0.169 nan 4.420 nan 0.000 0.238 28 P C -0.533 176.815 177.300 0.081 0.000 1.794 28 P CA -0.023 63.063 63.100 -0.024 0.000 1.088 28 P CB -0.527 31.172 31.700 -0.002 0.000 1.923 29 C N 2.579 121.945 119.300 0.110 0.000 2.523 29 C HA 0.029 4.488 4.460 -0.001 0.000 0.406 29 C C 1.121 176.182 174.990 0.118 0.000 1.449 29 C CA 0.312 59.425 59.018 0.159 0.000 1.588 29 C CB -1.301 26.419 27.740 -0.033 0.000 2.514 29 C HN 0.483 nan 8.230 nan 0.000 0.606 30 E N 1.368 121.626 120.200 0.096 0.000 2.212 30 E HA 0.396 4.745 4.350 -0.001 0.000 0.268 30 E C -0.856 175.725 176.600 -0.032 0.000 0.902 30 E CA -0.660 55.742 56.400 0.002 0.000 0.779 30 E CB 1.687 31.409 29.700 0.038 0.000 1.172 30 E HN 0.458 nan 8.360 nan 0.000 0.409 31 V N 4.657 124.484 119.914 -0.145 0.000 2.529 31 V HA -0.023 4.096 4.120 -0.001 0.000 0.292 31 V C 1.104 177.269 176.094 0.118 0.000 1.028 31 V CA 0.789 63.041 62.300 -0.080 0.000 1.074 31 V CB -0.007 31.685 31.823 -0.219 0.000 0.958 31 V HN 0.654 nan 8.190 nan 0.000 0.481 32 I N 1.297 121.969 120.570 0.170 0.000 4.288 32 I HA 0.445 4.614 4.170 -0.001 0.000 0.331 32 I C 0.543 176.850 176.117 0.317 0.000 1.322 32 I CA 0.203 61.640 61.300 0.229 0.000 1.149 32 I CB 0.480 38.591 38.000 0.185 0.000 1.112 32 I HN 0.594 nan 8.210 nan 0.000 0.403 33 Q N 1.537 121.521 119.800 0.306 0.000 2.284 33 Q HA 0.428 4.768 4.340 -0.001 0.000 0.269 33 Q C -2.172 174.074 176.000 0.410 0.000 1.026 33 Q CA -0.617 55.358 55.803 0.288 0.000 0.831 33 Q CB 3.019 31.867 28.738 0.183 0.000 1.322 33 Q HN 0.377 nan 8.270 nan 0.000 0.419 34 F N 2.937 123.015 119.950 0.213 0.000 2.445 34 F HA 0.811 5.338 4.527 -0.001 0.000 0.348 34 F C -1.198 174.674 175.800 0.119 0.000 1.125 34 F CA -0.718 57.457 58.000 0.291 0.000 0.983 34 F CB 1.070 40.360 39.000 0.483 0.000 1.198 34 F HN 0.671 nan 8.300 nan 0.000 0.436 35 A N 7.442 130.488 122.820 0.376 0.000 2.414 35 A HA 0.880 5.199 4.320 -0.001 0.000 0.306 35 A C -1.445 176.211 177.584 0.121 0.000 1.054 35 A CA -0.656 51.452 52.037 0.117 0.000 0.724 35 A CB 1.657 20.666 19.000 0.014 0.000 1.267 35 A HN 0.737 nan 8.150 nan 0.000 0.418 36 I N 1.554 122.166 120.570 0.069 0.000 2.644 36 I HA 0.478 4.647 4.170 -0.001 0.000 0.291 36 I C -1.066 175.120 176.117 0.115 0.000 1.180 36 I CA -0.905 60.474 61.300 0.132 0.000 1.040 36 I CB 2.130 40.256 38.000 0.210 0.000 1.255 36 I HN 0.458 nan 8.210 nan 0.000 0.422 37 V N 5.083 125.087 119.914 0.150 0.000 2.680 37 V HA 0.865 4.984 4.120 -0.001 0.000 0.309 37 V C -0.270 175.939 176.094 0.191 0.000 1.052 37 V CA -0.256 62.137 62.300 0.155 0.000 0.908 37 V CB 1.930 33.811 31.823 0.096 0.000 1.001 37 V HN 0.850 nan 8.190 nan 0.000 0.431 38 A N 5.395 128.335 122.820 0.200 0.000 2.304 38 A HA 0.738 5.058 4.320 -0.001 0.000 0.301 38 A C -1.375 176.319 177.584 0.183 0.000 1.132 38 A CA -0.363 51.772 52.037 0.163 0.000 0.819 38 A CB 0.739 19.802 19.000 0.106 0.000 1.094 38 A HN 1.214 nan 8.150 nan 0.000 0.492 39 Y N 1.430 121.745 120.300 0.024 0.000 2.361 39 Y HA 0.438 4.987 4.550 -0.001 0.000 0.337 39 Y C -0.701 175.208 175.900 0.015 0.000 0.965 39 Y CA -1.169 56.943 58.100 0.020 0.000 1.091 39 Y CB 1.548 40.022 38.460 0.024 0.000 1.182 39 Y HN 0.686 nan 8.280 nan 0.000 0.450 40 D N 5.043 125.152 120.400 -0.485 0.000 2.339 40 D HA 0.169 4.808 4.640 -0.001 0.000 0.241 40 D C 0.552 176.430 176.300 -0.704 0.000 1.183 40 D CA 0.205 53.949 54.000 -0.427 0.000 0.859 40 D CB 1.515 42.153 40.800 -0.270 0.000 1.067 40 D HN 0.481 nan 8.370 nan 0.000 0.484 41 V N 5.959 125.647 119.914 -0.377 0.000 2.283 41 V HA -0.063 4.057 4.120 -0.001 0.000 0.243 41 V C -0.747 175.273 176.094 -0.124 0.000 1.039 41 V CA 1.066 63.240 62.300 -0.210 0.000 1.016 41 V CB -1.319 30.550 31.823 0.077 0.000 0.650 41 V HN 0.542 nan 8.190 nan 0.000 0.449 42 P HA -0.079 nan 4.420 nan 0.000 0.217 42 P C 1.061 178.324 177.300 -0.062 0.000 1.150 42 P CA 1.260 64.335 63.100 -0.043 0.000 0.832 42 P CB -0.096 31.586 31.700 -0.030 0.000 0.787 43 N N -1.051 117.585 118.700 -0.107 0.000 2.336 43 N HA -0.031 4.708 4.740 -0.001 0.000 0.189 43 N C -0.058 175.389 175.510 -0.105 0.000 1.113 43 N CA 0.345 53.340 53.050 -0.092 0.000 0.858 43 N CB -0.587 37.847 38.487 -0.088 0.000 0.970 43 N HN 0.037 nan 8.380 nan 0.000 0.471 44 D N 1.223 121.524 120.400 -0.164 0.000 2.697 44 D HA -0.197 4.443 4.640 -0.001 0.000 0.235 44 D C -0.497 175.752 176.300 -0.084 0.000 1.167 44 D CA 0.959 54.891 54.000 -0.115 0.000 0.656 44 D CB -0.812 40.016 40.800 0.046 0.000 1.025 44 D HN 0.179 nan 8.370 nan 0.000 0.419 45 K N 1.105 121.358 120.400 -0.245 0.000 2.397 45 K HA 0.416 4.735 4.320 -0.001 0.000 0.253 45 K C 0.048 176.641 176.600 -0.013 0.000 0.932 45 K CA -0.938 55.304 56.287 -0.075 0.000 0.795 45 K CB 0.949 33.409 32.500 -0.067 0.000 1.159 45 K HN 0.141 nan 8.250 nan 0.000 0.424 46 I N 4.526 125.194 120.570 0.163 0.000 2.436 46 I HA 0.146 4.315 4.170 -0.001 0.000 0.289 46 I C 0.518 176.692 176.117 0.095 0.000 1.083 46 I CA 0.032 61.454 61.300 0.204 0.000 1.372 46 I CB 0.456 38.557 38.000 0.167 0.000 1.408 46 I HN 0.284 nan 8.210 nan 0.000 0.516 47 R N 6.089 126.640 120.500 0.085 0.000 2.565 47 R HA 0.157 4.497 4.340 -0.001 0.000 0.286 47 R C 0.647 176.992 176.300 0.075 0.000 1.256 47 R CA -0.207 55.927 56.100 0.055 0.000 1.238 47 R CB 0.417 30.733 30.300 0.026 0.000 1.153 47 R HN 0.623 nan 8.270 nan 0.000 0.553 48 E N 1.210 121.447 120.200 0.061 0.000 2.265 48 E HA -0.194 4.156 4.350 -0.001 0.000 0.196 48 E C 0.942 177.575 176.600 0.055 0.000 0.996 48 E CA 1.141 57.573 56.400 0.054 0.000 0.832 48 E CB 0.239 29.960 29.700 0.035 0.000 0.756 48 E HN 0.598 nan 8.360 nan 0.000 0.491 49 D N 0.505 120.938 120.400 0.054 0.000 2.317 49 D HA -0.108 4.531 4.640 -0.001 0.000 0.211 49 D C 0.790 177.151 176.300 0.101 0.000 0.966 49 D CA 0.483 54.517 54.000 0.057 0.000 0.876 49 D CB 0.056 40.879 40.800 0.037 0.000 0.927 49 D HN 0.195 nan 8.370 nan 0.000 0.519 50 I N 1.736 122.383 120.570 0.129 0.000 2.361 50 I HA 0.167 4.337 4.170 -0.001 0.000 0.282 50 I C -0.130 176.208 176.117 0.369 0.000 1.075 50 I CA -0.400 61.036 61.300 0.227 0.000 1.205 50 I CB 0.715 38.785 38.000 0.116 0.000 1.406 50 I HN -0.029 nan 8.210 nan 0.000 0.481 51 S N 5.138 121.074 115.700 0.394 0.000 2.607 51 S HA 0.706 5.175 4.470 -0.001 0.000 0.273 51 S C -1.176 173.292 174.600 -0.219 0.000 1.148 51 S CA -0.751 57.549 58.200 0.167 0.000 0.833 51 S CB 2.659 65.886 63.200 0.044 0.000 1.130 51 S HN 0.311 nan 8.310 nan 0.000 0.470 52 F N 1.816 121.346 119.950 -0.700 0.000 2.547 52 F HA 0.753 5.279 4.527 -0.001 0.000 0.316 52 F C -1.008 174.477 175.800 -0.526 0.000 1.121 52 F CA -0.392 57.031 58.000 -0.962 0.000 0.911 52 F CB 1.950 40.036 39.000 -1.523 0.000 1.179 52 F HN 0.786 nan 8.300 nan 0.000 0.443 53 N N 5.194 123.335 118.700 -0.931 0.000 2.629 53 N HA 0.304 5.043 4.740 -0.001 0.000 0.277 53 N C -2.042 173.052 175.510 -0.692 0.000 1.188 53 N CA -0.469 52.218 53.050 -0.605 0.000 0.835 53 N CB 1.084 39.343 38.487 -0.379 0.000 1.420 53 N HN 0.633 nan 8.380 nan 0.000 0.542 54 K N 2.412 122.468 120.400 -0.574 0.000 2.468 54 K HA 0.325 4.645 4.320 -0.001 0.000 0.252 54 K C -0.990 175.522 176.600 -0.148 0.000 0.932 54 K CA -0.651 55.402 56.287 -0.389 0.000 0.794 54 K CB 1.882 34.149 32.500 -0.388 0.000 1.241 54 K HN 0.256 nan 8.250 nan 0.000 0.428 55 Y N 0.518 120.832 120.300 0.023 0.000 2.326 55 Y HA 0.211 4.761 4.550 -0.001 0.000 0.333 55 Y C 0.519 176.499 175.900 0.134 0.000 1.240 55 Y CA -0.303 57.849 58.100 0.086 0.000 1.365 55 Y CB 0.857 39.348 38.460 0.051 0.000 1.289 55 Y HN 0.122 nan 8.280 nan 0.000 0.548 56 V N 2.937 123.064 119.914 0.354 0.000 2.709 56 V HA 0.303 4.423 4.120 -0.001 0.000 0.308 56 V C -0.470 175.758 176.094 0.224 0.000 1.062 56 V CA -1.726 60.750 62.300 0.294 0.000 0.901 56 V CB 1.907 33.952 31.823 0.369 0.000 1.003 56 V HN 0.570 nan 8.190 nan 0.000 0.425 57 K N 5.896 126.405 120.400 0.182 0.000 2.262 57 K HA 0.418 4.738 4.320 -0.001 0.000 0.282 57 K C -2.463 174.213 176.600 0.127 0.000 1.066 57 K CA -1.642 54.723 56.287 0.130 0.000 0.901 57 K CB 1.548 34.109 32.500 0.102 0.000 1.089 57 K HN 0.407 nan 8.250 nan 0.000 0.476 58 P HA -0.018 nan 4.420 nan 0.000 0.274 58 P C 0.519 177.858 177.300 0.066 0.000 1.237 58 P CA -0.323 62.829 63.100 0.087 0.000 0.793 58 P CB 1.060 32.812 31.700 0.086 0.000 0.977 59 V N -0.679 119.263 119.914 0.047 0.000 3.307 59 V HA 0.064 4.183 4.120 -0.001 0.000 0.244 59 V C 1.934 178.038 176.094 0.018 0.000 1.196 59 V CA 0.521 62.840 62.300 0.032 0.000 1.132 59 V CB -1.054 30.785 31.823 0.026 0.000 0.875 59 V HN 0.264 nan 8.190 nan 0.000 0.468 60 L N 0.901 122.130 121.223 0.010 0.000 2.127 60 L HA 0.260 4.600 4.340 -0.001 0.000 0.203 60 L C 0.459 177.334 176.870 0.008 0.000 1.080 60 L CA 1.248 56.087 54.840 -0.001 0.000 0.768 60 L CB -0.383 41.663 42.059 -0.022 0.000 0.924 60 L HN 0.394 nan 8.230 nan 0.000 0.444 61 N N -0.325 118.391 118.700 0.027 0.000 2.682 61 N HA 0.229 4.968 4.740 -0.001 0.000 0.252 61 N C 0.323 175.876 175.510 0.071 0.000 1.081 61 N CA -0.259 52.824 53.050 0.054 0.000 0.844 61 N CB 1.035 39.572 38.487 0.085 0.000 1.167 61 N HN -0.019 nan 8.380 nan 0.000 0.523 62 R N -0.190 120.342 120.500 0.053 0.000 2.236 62 R HA 0.058 4.398 4.340 -0.001 0.000 0.208 62 R C -0.081 176.248 176.300 0.048 0.000 1.036 62 R CA 0.751 56.880 56.100 0.049 0.000 1.001 62 R CB 0.075 30.396 30.300 0.036 0.000 0.896 62 R HN 0.304 nan 8.270 nan 0.000 0.464 63 T N 2.081 116.666 114.554 0.052 0.000 2.758 63 T HA 0.350 4.700 4.350 -0.001 0.000 0.285 63 T C 0.097 174.833 174.700 0.061 0.000 0.981 63 T CA -0.553 61.575 62.100 0.045 0.000 0.965 63 T CB 1.571 70.461 68.868 0.036 0.000 0.927 63 T HN 0.003 nan 8.240 nan 0.000 0.448 64 L N 3.902 125.156 121.223 0.050 0.000 2.453 64 L HA 0.244 4.583 4.340 -0.001 0.000 0.272 64 L C 1.561 178.455 176.870 0.040 0.000 1.182 64 L CA -0.671 54.201 54.840 0.053 0.000 0.858 64 L CB 0.104 42.187 42.059 0.041 0.000 1.120 64 L HN 0.733 nan 8.230 nan 0.000 0.474 65 T N -0.882 113.693 114.554 0.035 0.000 2.900 65 T HA 0.027 4.376 4.350 -0.001 0.000 0.307 65 T C 1.022 175.724 174.700 0.004 0.000 1.065 65 T CA -0.565 61.544 62.100 0.014 0.000 1.105 65 T CB 1.247 70.108 68.868 -0.011 0.000 0.979 65 T HN 0.692 nan 8.240 nan 0.000 0.544 66 K N 1.617 122.019 120.400 0.002 0.000 2.063 66 K HA -0.225 4.095 4.320 -0.001 0.000 0.208 66 K C 2.175 178.777 176.600 0.003 0.000 1.048 66 K CA 2.016 58.306 56.287 0.004 0.000 0.928 66 K CB -0.383 32.118 32.500 0.002 0.000 0.713 66 K HN 0.874 nan 8.250 nan 0.000 0.442 67 N N 0.395 119.085 118.700 -0.015 0.000 2.309 67 N HA -0.178 4.562 4.740 -0.001 0.000 0.182 67 N C 2.158 177.662 175.510 -0.010 0.000 1.018 67 N CA 1.271 54.307 53.050 -0.023 0.000 0.876 67 N CB -0.714 37.734 38.487 -0.064 0.000 0.972 67 N HN 0.268 nan 8.380 nan 0.000 0.434 68 C N 0.754 120.040 119.300 -0.023 0.000 2.457 68 C HA 0.083 4.542 4.460 -0.001 0.000 0.278 68 C C 2.808 177.842 174.990 0.074 0.000 1.309 68 C CA 0.138 59.162 59.018 0.009 0.000 1.735 68 C CB -1.146 26.581 27.740 -0.020 0.000 1.992 68 C HN 0.316 nan 8.230 nan 0.000 0.493 69 V N 1.327 121.270 119.914 0.048 0.000 2.358 69 V HA -0.143 3.977 4.120 -0.001 0.000 0.246 69 V C 2.318 178.447 176.094 0.058 0.000 1.047 69 V CA 2.480 64.808 62.300 0.047 0.000 1.035 69 V CB -0.691 31.147 31.823 0.026 0.000 0.658 69 V HN 0.505 nan 8.190 nan 0.000 0.452 70 D N -0.673 119.765 120.400 0.062 0.000 2.144 70 D HA -0.145 4.495 4.640 -0.001 0.000 0.200 70 D C 1.863 178.220 176.300 0.095 0.000 0.978 70 D CA 1.165 55.203 54.000 0.065 0.000 0.833 70 D CB -0.214 40.619 40.800 0.055 0.000 0.961 70 D HN 0.445 nan 8.370 nan 0.000 0.470 71 F N 1.434 121.352 119.950 -0.053 0.000 2.098 71 F HA -0.162 4.365 4.527 -0.001 0.000 0.294 71 F C 2.473 178.246 175.800 -0.044 0.000 1.107 71 F CA 2.002 59.941 58.000 -0.102 0.000 1.234 71 F CB -0.436 38.449 39.000 -0.192 0.000 1.002 71 F HN -0.031 nan 8.300 nan 0.000 0.472 72 T N -3.072 111.512 114.554 0.050 0.000 3.057 72 T HA 0.272 4.622 4.350 -0.001 0.000 0.254 72 T C 1.787 176.509 174.700 0.037 0.000 1.094 72 T CA 0.619 62.733 62.100 0.023 0.000 1.088 72 T CB -0.301 68.644 68.868 0.129 0.000 0.934 72 T HN 0.656 nan 8.240 nan 0.000 0.497 73 G N 1.635 110.458 108.800 0.037 0.000 2.168 73 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.263 73 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.263 73 G C 0.075 175.006 174.900 0.053 0.000 0.977 73 G CA 0.259 45.382 45.100 0.037 0.000 0.659 73 G HN 0.683 nan 8.290 nan 0.000 0.533 74 I N 3.263 123.875 120.570 0.070 0.000 2.379 74 I HA 0.248 4.418 4.170 -0.001 0.000 0.290 74 I C -1.313 174.799 176.117 -0.009 0.000 1.063 74 I CA -1.969 59.365 61.300 0.057 0.000 1.351 74 I CB 0.963 39.031 38.000 0.113 0.000 1.410 74 I HN -0.033 nan 8.210 nan 0.000 0.505 75 P HA 0.052 nan 4.420 nan 0.000 0.274 75 P C 0.040 177.286 177.300 -0.089 0.000 1.231 75 P CA -0.357 62.707 63.100 -0.061 0.000 0.790 75 P CB 1.151 32.812 31.700 -0.066 0.000 0.951 76 Q N 2.776 122.545 119.800 -0.053 0.000 2.135 76 Q HA -0.217 4.122 4.340 -0.001 0.000 0.204 76 Q C 2.319 178.278 176.000 -0.068 0.000 0.981 76 Q CA 2.157 57.933 55.803 -0.045 0.000 0.856 76 Q CB -0.590 28.135 28.738 -0.020 0.000 0.902 76 Q HN 0.505 nan 8.270 nan 0.000 0.425 77 R N -0.984 119.470 120.500 -0.076 0.000 2.152 77 R HA -0.042 4.297 4.340 -0.001 0.000 0.232 77 R C 1.852 178.076 176.300 -0.127 0.000 1.117 77 R CA 1.675 57.729 56.100 -0.077 0.000 0.981 77 R CB -0.420 29.844 30.300 -0.060 0.000 0.870 77 R HN 0.100 nan 8.270 nan 0.000 0.451 78 S N 1.206 116.768 115.700 -0.230 0.000 2.406 78 S HA -0.019 4.450 4.470 -0.001 0.000 0.228 78 S C 1.906 176.295 174.600 -0.353 0.000 1.020 78 S CA 1.204 59.141 58.200 -0.439 0.000 0.965 78 S CB -0.148 62.500 63.200 -0.920 0.000 0.798 78 S HN 0.599 nan 8.310 nan 0.000 0.488 79 I N -0.581 119.868 120.570 -0.202 0.000 2.852 79 I HA 0.097 4.266 4.170 -0.001 0.000 0.264 79 I C 1.307 177.418 176.117 -0.010 0.000 1.179 79 I CA 0.961 62.228 61.300 -0.055 0.000 1.480 79 I CB -0.279 37.725 38.000 0.006 0.000 1.111 79 I HN -0.128 nan 8.210 nan 0.000 0.441 80 D N 1.034 121.418 120.400 -0.027 0.000 2.218 80 D HA -0.173 4.467 4.640 -0.001 0.000 0.204 80 D C 2.112 178.414 176.300 0.003 0.000 0.976 80 D CA 1.850 55.847 54.000 -0.005 0.000 0.853 80 D CB -0.099 40.694 40.800 -0.012 0.000 0.939 80 D HN 0.410 nan 8.370 nan 0.000 0.481 81 T N -0.983 113.566 114.554 -0.008 0.000 3.086 81 T HA 0.405 4.754 4.350 -0.001 0.000 0.250 81 T C 0.485 175.207 174.700 0.036 0.000 1.074 81 T CA -0.036 62.069 62.100 0.008 0.000 0.988 81 T CB -0.065 68.801 68.868 -0.005 0.000 0.988 81 T HN 0.062 nan 8.240 nan 0.000 0.530 82 A N 0.716 123.567 122.820 0.053 0.000 2.264 82 A HA 0.571 4.891 4.320 -0.001 0.000 0.304 82 A C -0.047 177.596 177.584 0.098 0.000 1.100 82 A CA -0.728 51.369 52.037 0.100 0.000 0.839 82 A CB 0.447 19.538 19.000 0.153 0.000 1.121 82 A HN 0.471 nan 8.150 nan 0.000 0.496 83 D N 0.481 120.949 120.400 0.113 0.000 2.354 83 D HA 0.370 5.010 4.640 -0.001 0.000 0.247 83 D C 0.588 176.973 176.300 0.143 0.000 1.138 83 D CA 0.487 54.555 54.000 0.112 0.000 0.958 83 D CB 1.067 41.931 40.800 0.106 0.000 1.144 83 D HN 0.687 nan 8.370 nan 0.000 0.458 84 T N -1.666 112.970 114.554 0.137 0.000 2.816 84 T HA 0.078 4.427 4.350 -0.001 0.000 0.282 84 T C 1.254 176.087 174.700 0.222 0.000 0.993 84 T CA -0.677 61.525 62.100 0.171 0.000 0.994 84 T CB 0.557 69.507 68.868 0.138 0.000 1.025 84 T HN 0.289 nan 8.240 nan 0.000 0.529 85 F N 2.016 122.041 119.950 0.125 0.000 2.126 85 F HA -0.166 4.360 4.527 -0.001 0.000 0.299 85 F C 2.301 178.233 175.800 0.221 0.000 1.096 85 F CA 2.464 60.561 58.000 0.163 0.000 1.255 85 F CB -0.433 38.607 39.000 0.067 0.000 0.997 85 F HN 0.816 nan 8.300 nan 0.000 0.479 86 D N -0.171 120.364 120.400 0.225 0.000 2.149 86 D HA -0.178 4.461 4.640 -0.001 0.000 0.198 86 D C 2.125 178.499 176.300 0.123 0.000 0.990 86 D CA 1.798 55.899 54.000 0.168 0.000 0.839 86 D CB -1.147 39.752 40.800 0.166 0.000 0.948 86 D HN 0.322 nan 8.370 nan 0.000 0.460 87 V N 0.763 120.742 119.914 0.109 0.000 2.302 87 V HA -0.170 3.949 4.120 -0.001 0.000 0.243 87 V C 2.977 179.135 176.094 0.107 0.000 1.036 87 V CA 1.110 63.471 62.300 0.102 0.000 1.020 87 V CB -0.351 31.530 31.823 0.098 0.000 0.657 87 V HN 0.093 nan 8.190 nan 0.000 0.453 88 V N -0.624 119.357 119.914 0.112 0.000 2.392 88 V HA -0.303 3.816 4.120 -0.001 0.000 0.249 88 V C 2.258 178.463 176.094 0.186 0.000 1.059 88 V CA 2.438 64.846 62.300 0.180 0.000 1.051 88 V CB -0.837 31.131 31.823 0.242 0.000 0.658 88 V HN 0.671 nan 8.190 nan 0.000 0.455 89 Y N 1.511 121.712 120.300 -0.165 0.000 2.242 89 Y HA -0.189 4.361 4.550 -0.001 0.000 0.291 89 Y C 2.513 178.502 175.900 0.147 0.000 1.137 89 Y CA 1.990 60.038 58.100 -0.088 0.000 1.181 89 Y CB -0.122 38.056 38.460 -0.469 0.000 0.989 89 Y HN 0.388 nan 8.280 nan 0.000 0.527 90 E N 0.342 120.570 120.200 0.047 0.000 2.106 90 E HA -0.221 4.129 4.350 -0.001 0.000 0.192 90 E C 1.980 178.572 176.600 -0.015 0.000 0.984 90 E CA 1.864 58.264 56.400 -0.000 0.000 0.806 90 E CB -0.343 29.402 29.700 0.074 0.000 0.750 90 E HN 0.642 nan 8.360 nan 0.000 0.458 91 Q N -0.936 118.906 119.800 0.070 0.000 2.170 91 Q HA -0.125 4.215 4.340 -0.001 0.000 0.203 91 Q C 1.975 178.027 176.000 0.086 0.000 0.976 91 Q CA 1.441 57.327 55.803 0.138 0.000 0.858 91 Q CB -0.329 28.560 28.738 0.252 0.000 0.907 91 Q HN 0.425 nan 8.270 nan 0.000 0.433 92 F N 1.556 121.323 119.950 -0.305 0.000 2.146 92 F HA -0.184 4.342 4.527 -0.001 0.000 0.298 92 F C 2.047 177.664 175.800 -0.305 0.000 1.096 92 F CA 1.519 59.088 58.000 -0.719 0.000 1.275 92 F CB -0.174 38.299 39.000 -0.880 0.000 1.008 92 F HN -0.025 nan 8.300 nan 0.000 0.480 93 Q N -0.209 119.230 119.800 -0.602 0.000 2.096 93 Q HA -0.283 4.057 4.340 -0.001 0.000 0.204 93 Q C 2.246 178.041 176.000 -0.341 0.000 0.982 93 Q CA 1.974 57.451 55.803 -0.544 0.000 0.850 93 Q CB -0.359 28.194 28.738 -0.309 0.000 0.901 93 Q HN 0.420 nan 8.270 nan 0.000 0.422 94 Q N -0.357 119.333 119.800 -0.182 0.000 2.079 94 Q HA -0.164 4.175 4.340 -0.001 0.000 0.200 94 Q C 1.385 177.346 176.000 -0.066 0.000 0.974 94 Q CA 1.367 57.118 55.803 -0.087 0.000 0.840 94 Q CB -0.370 28.365 28.738 -0.006 0.000 0.898 94 Q HN 0.517 nan 8.270 nan 0.000 0.430 95 W N -0.158 121.001 121.300 -0.235 0.000 2.388 95 W HA -0.111 4.549 4.660 -0.001 0.000 0.294 95 W C 1.404 177.745 176.519 -0.297 0.000 1.212 95 W CA 1.073 58.303 57.345 -0.192 0.000 1.271 95 W CB -0.258 29.147 29.460 -0.091 0.000 1.126 95 W HN 0.147 nan 8.180 nan 0.000 0.535 96 L N 0.872 121.824 121.223 -0.453 0.000 2.042 96 L HA -0.238 4.101 4.340 -0.001 0.000 0.210 96 L C 2.530 179.053 176.870 -0.578 0.000 1.076 96 L CA 2.073 56.502 54.840 -0.686 0.000 0.749 96 L CB -0.975 40.643 42.059 -0.735 0.000 0.893 96 L HN 0.216 nan 8.230 nan 0.000 0.432 97 I N -2.894 117.441 120.570 -0.391 0.000 2.394 97 I HA -0.190 3.980 4.170 -0.001 0.000 0.251 97 I C 2.165 178.108 176.117 -0.291 0.000 1.136 97 I CA 1.661 62.789 61.300 -0.285 0.000 1.425 97 I CB -1.057 36.840 38.000 -0.173 0.000 1.079 97 I HN -0.018 nan 8.210 nan 0.000 0.425 98 T N 1.552 115.914 114.554 -0.320 0.000 2.778 98 T HA -0.094 4.255 4.350 -0.001 0.000 0.269 98 T C 1.703 176.184 174.700 -0.365 0.000 1.050 98 T CA 1.727 63.647 62.100 -0.300 0.000 1.137 98 T CB -0.399 68.294 68.868 -0.292 0.000 0.860 98 T HN 0.241 nan 8.240 nan 0.000 0.468 99 L N 0.462 121.371 121.223 -0.522 0.000 2.217 99 L HA 0.261 4.600 4.340 -0.001 0.000 0.211 99 L C 1.705 178.358 176.870 -0.363 0.000 1.107 99 L CA 0.868 55.401 54.840 -0.511 0.000 0.783 99 L CB -1.253 40.377 42.059 -0.715 0.000 0.919 99 L HN 0.480 nan 8.230 nan 0.000 0.442 100 G N 0.573 109.178 108.800 -0.324 0.000 2.415 100 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.283 100 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.283 100 G C -0.269 174.495 174.900 -0.227 0.000 1.014 100 G CA 0.040 45.002 45.100 -0.229 0.000 1.323 100 G HN 0.205 nan 8.290 nan 0.000 0.502 101 L N -0.140 120.919 121.223 -0.273 0.000 2.346 101 L HA 0.583 4.922 4.340 -0.001 0.000 0.274 101 L C 0.559 177.381 176.870 -0.079 0.000 1.007 101 L CA -1.073 53.620 54.840 -0.246 0.000 0.818 101 L CB 2.073 43.794 42.059 -0.563 0.000 1.284 101 L HN 0.409 nan 8.230 nan 0.000 0.424 102 E N 2.134 122.347 120.200 0.021 0.000 2.290 102 E HA 0.009 4.359 4.350 -0.001 0.000 0.277 102 E C -0.177 176.509 176.600 0.143 0.000 1.035 102 E CA -0.251 56.188 56.400 0.064 0.000 0.873 102 E CB 0.787 30.514 29.700 0.044 0.000 1.029 102 E HN 0.436 nan 8.360 nan 0.000 0.419 103 E N 3.245 123.499 120.200 0.090 0.000 2.694 103 E HA -0.142 4.208 4.350 -0.001 0.000 0.250 103 E C 0.581 177.035 176.600 -0.243 0.000 0.963 103 E CA 1.022 57.418 56.400 -0.006 0.000 0.949 103 E CB -0.067 29.649 29.700 0.026 0.000 0.911 103 E HN 0.873 nan 8.360 nan 0.000 0.500 104 G N 4.625 113.042 108.800 -0.638 0.000 2.184 104 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.264 104 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.264 104 G C 0.623 175.513 174.900 -0.017 0.000 0.975 104 G CA 0.590 45.315 45.100 -0.625 0.000 0.642 104 G HN 0.610 nan 8.290 nan 0.000 0.536 105 K N -0.513 119.953 120.400 0.110 0.000 2.399 105 K HA 0.377 4.697 4.320 -0.001 0.000 0.204 105 K C 0.134 177.031 176.600 0.493 0.000 1.023 105 K CA 0.239 56.698 56.287 0.286 0.000 1.127 105 K CB 0.306 32.900 32.500 0.157 0.000 0.856 105 K HN 0.628 nan 8.250 nan 0.000 0.514 106 F N -0.958 119.128 119.950 0.227 0.000 2.599 106 F HA 0.775 5.302 4.527 -0.001 0.000 0.311 106 F C -1.232 174.409 175.800 -0.265 0.000 1.076 106 F CA -1.566 56.434 58.000 -0.001 0.000 0.937 106 F CB 1.195 40.114 39.000 -0.135 0.000 1.282 106 F HN -0.193 nan 8.300 nan 0.000 0.460 107 A N 2.043 124.508 122.820 -0.593 0.000 2.515 107 A HA 0.801 5.121 4.320 -0.001 0.000 0.296 107 A C -1.927 175.467 177.584 -0.317 0.000 1.094 107 A CA -0.725 50.913 52.037 -0.666 0.000 0.718 107 A CB 0.985 19.173 19.000 -1.353 0.000 1.307 107 A HN 0.690 nan 8.150 nan 0.000 0.408 108 F N 0.408 120.396 119.950 0.064 0.000 2.375 108 F HA 0.548 5.075 4.527 -0.001 0.000 0.333 108 F C 0.304 176.174 175.800 0.117 0.000 1.104 108 F CA -0.060 58.041 58.000 0.169 0.000 1.149 108 F CB 1.892 41.065 39.000 0.289 0.000 1.190 108 F HN 0.245 nan 8.300 nan 0.000 0.533 109 V N 2.380 122.463 119.914 0.282 0.000 2.531 109 V HA 0.474 4.593 4.120 -0.001 0.000 0.301 109 V C -0.659 175.522 176.094 0.145 0.000 1.034 109 V CA -0.777 61.630 62.300 0.179 0.000 0.865 109 V CB 1.391 33.267 31.823 0.088 0.000 0.995 109 V HN 0.896 nan 8.190 nan 0.000 0.424 110 C N 2.490 121.873 119.300 0.139 0.000 2.913 110 C HA 0.494 4.953 4.460 -0.001 0.000 0.322 110 C C 1.029 176.076 174.990 0.096 0.000 1.292 110 C CA -0.546 58.514 59.018 0.069 0.000 1.649 110 C CB 2.150 29.884 27.740 -0.010 0.000 2.139 110 C HN 0.939 nan 8.230 nan 0.000 0.475 111 D N -0.013 120.422 120.400 0.060 0.000 2.339 111 D HA 0.106 4.745 4.640 -0.001 0.000 0.217 111 D C 0.447 176.795 176.300 0.081 0.000 1.050 111 D CA 0.571 54.611 54.000 0.067 0.000 0.856 111 D CB 0.130 40.935 40.800 0.008 0.000 0.922 111 D HN 0.690 nan 8.370 nan 0.000 0.518 112 S N -0.614 115.150 115.700 0.107 0.000 2.671 112 S HA 0.274 4.743 4.470 -0.001 0.000 0.270 112 S C 0.450 175.162 174.600 0.187 0.000 1.166 112 S CA -0.768 57.510 58.200 0.130 0.000 0.868 112 S CB 0.860 64.095 63.200 0.059 0.000 1.190 112 S HN 0.127 nan 8.310 nan 0.000 0.494 113 R N 0.264 120.890 120.500 0.209 0.000 2.299 113 R HA 0.203 4.542 4.340 -0.001 0.000 0.197 113 R C 1.260 177.741 176.300 0.303 0.000 0.971 113 R CA 0.349 56.618 56.100 0.282 0.000 1.030 113 R CB -0.340 30.070 30.300 0.184 0.000 0.932 113 R HN 0.464 nan 8.270 nan 0.000 0.477 114 Q N 1.619 121.556 119.800 0.228 0.000 2.084 114 Q HA -0.137 4.202 4.340 -0.001 0.000 0.202 114 Q C 1.334 177.361 176.000 0.045 0.000 0.978 114 Q CA 1.577 57.495 55.803 0.192 0.000 0.844 114 Q CB -0.266 28.562 28.738 0.150 0.000 0.898 114 Q HN 0.498 nan 8.270 nan 0.000 0.426 115 D N 0.132 120.534 120.400 0.003 0.000 2.117 115 D HA -0.092 4.547 4.640 -0.001 0.000 0.197 115 D C 2.062 178.305 176.300 -0.095 0.000 0.987 115 D CA 0.998 54.996 54.000 -0.002 0.000 0.829 115 D CB 0.205 40.955 40.800 -0.083 0.000 0.961 115 D HN 0.222 nan 8.370 nan 0.000 0.460 116 L N -1.294 119.767 121.223 -0.270 0.000 2.362 116 L HA 0.070 4.410 4.340 -0.001 0.000 0.204 116 L C 2.318 179.110 176.870 -0.130 0.000 1.060 116 L CA -0.108 54.510 54.840 -0.370 0.000 0.827 116 L CB -0.208 41.419 42.059 -0.720 0.000 1.027 116 L HN 0.105 nan 8.230 nan 0.000 0.474 117 W N 1.764 122.975 121.300 -0.148 0.000 2.378 117 W HA -0.161 4.498 4.660 -0.001 0.000 0.313 117 W C 2.718 179.215 176.519 -0.038 0.000 1.197 117 W CA 1.669 59.007 57.345 -0.011 0.000 1.304 117 W CB -0.072 29.431 29.460 0.071 0.000 1.148 117 W HN -0.100 nan 8.180 nan 0.000 0.494 118 R N -0.152 119.986 120.500 -0.604 0.000 2.041 118 R HA 0.038 4.378 4.340 -0.001 0.000 0.221 118 R C 2.423 178.421 176.300 -0.504 0.000 1.196 118 R CA 1.677 57.205 56.100 -0.953 0.000 0.969 118 R CB -0.807 28.861 30.300 -1.054 0.000 0.858 118 R HN 0.220 nan 8.270 nan 0.000 0.444 119 I N 1.209 121.552 120.570 -0.377 0.000 2.142 119 I HA -0.254 3.916 4.170 -0.001 0.000 0.240 119 I C 2.602 178.452 176.117 -0.446 0.000 1.078 119 I CA 1.575 62.657 61.300 -0.363 0.000 1.343 119 I CB -0.364 37.452 38.000 -0.307 0.000 1.046 119 I HN 0.374 nan 8.210 nan 0.000 0.405 120 A N -0.201 122.356 122.820 -0.439 0.000 1.873 120 A HA -0.271 4.049 4.320 -0.001 0.000 0.215 120 A C 2.303 179.716 177.584 -0.285 0.000 1.186 120 A CA 1.742 53.508 52.037 -0.452 0.000 0.616 120 A CB -0.768 18.042 19.000 -0.318 0.000 0.823 120 A HN 0.491 nan 8.150 nan 0.000 0.442 121 Q N -1.919 117.765 119.800 -0.193 0.000 2.061 121 Q HA -0.255 4.085 4.340 -0.001 0.000 0.204 121 Q C 1.973 177.924 176.000 -0.081 0.000 0.984 121 Q CA 2.253 57.991 55.803 -0.108 0.000 0.846 121 Q CB -0.343 28.330 28.738 -0.108 0.000 0.902 121 Q HN 0.762 nan 8.270 nan 0.000 0.421 122 Y N 0.744 120.920 120.300 -0.207 0.000 2.163 122 Y HA -0.281 4.269 4.550 -0.001 0.000 0.288 122 Y C 2.425 178.198 175.900 -0.211 0.000 1.136 122 Y CA 2.119 60.151 58.100 -0.115 0.000 1.147 122 Y CB -0.294 38.109 38.460 -0.096 0.000 0.987 122 Y HN 0.216 nan 8.280 nan 0.000 0.509 123 Q N 0.281 119.892 119.800 -0.315 0.000 2.135 123 Q HA -0.229 4.110 4.340 -0.001 0.000 0.204 123 Q C 2.040 177.703 176.000 -0.562 0.000 0.981 123 Q CA 2.335 57.800 55.803 -0.564 0.000 0.856 123 Q CB -0.415 27.759 28.738 -0.939 0.000 0.902 123 Q HN 0.622 nan 8.270 nan 0.000 0.425 124 M N -0.627 118.714 119.600 -0.433 0.000 2.419 124 M HA -0.062 4.418 4.480 -0.001 0.000 0.264 124 M C 1.919 178.084 176.300 -0.225 0.000 1.082 124 M CA 0.831 55.963 55.300 -0.280 0.000 1.119 124 M CB 0.037 32.525 32.600 -0.186 0.000 1.398 124 M HN 0.014 nan 8.290 nan 0.000 0.453 125 K N 1.112 121.347 120.400 -0.275 0.000 2.062 125 K HA -0.043 4.276 4.320 -0.001 0.000 0.205 125 K C 1.701 178.088 176.600 -0.355 0.000 1.051 125 K CA 1.226 57.330 56.287 -0.305 0.000 0.941 125 K CB -0.329 31.948 32.500 -0.373 0.000 0.719 125 K HN 0.363 nan 8.250 nan 0.000 0.440 126 L N 0.472 121.437 121.223 -0.431 0.000 2.046 126 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 126 L C 2.096 178.846 176.870 -0.200 0.000 1.077 126 L CA 1.268 55.902 54.840 -0.343 0.000 0.747 126 L CB -0.320 41.524 42.059 -0.358 0.000 0.896 126 L HN 0.012 nan 8.230 nan 0.000 0.432 127 S N -0.803 114.799 115.700 -0.164 0.000 2.593 127 S HA -0.025 4.445 4.470 -0.001 0.000 0.217 127 S C 0.791 175.376 174.600 -0.025 0.000 0.966 127 S CA -0.066 58.115 58.200 -0.033 0.000 0.914 127 S CB -0.364 62.900 63.200 0.106 0.000 0.776 127 S HN 0.480 nan 8.310 nan 0.000 0.523 128 N N 0.935 119.585 118.700 -0.082 0.000 2.725 128 N HA -0.195 4.545 4.740 -0.001 0.000 0.251 128 N C -0.990 174.507 175.510 -0.022 0.000 1.031 128 N CA 0.312 53.325 53.050 -0.062 0.000 0.720 128 N CB -1.021 37.436 38.487 -0.049 0.000 0.930 128 N HN 0.384 nan 8.380 nan 0.000 0.543 129 I N 1.108 121.658 120.570 -0.032 0.000 2.441 129 I HA 0.168 4.338 4.170 -0.001 0.000 0.295 129 I C 0.765 176.864 176.117 -0.031 0.000 0.994 129 I CA -0.588 60.704 61.300 -0.013 0.000 1.144 129 I CB 1.788 39.759 38.000 -0.049 0.000 1.314 129 I HN 0.155 nan 8.210 nan 0.000 0.445 130 Q N 5.128 124.928 119.800 -0.001 0.000 2.304 130 Q HA 0.238 4.578 4.340 -0.001 0.000 0.260 130 Q C -0.334 175.656 176.000 -0.018 0.000 0.965 130 Q CA -0.681 55.118 55.803 -0.006 0.000 0.898 130 Q CB 1.117 29.859 28.738 0.006 0.000 1.196 130 Q HN 0.532 nan 8.270 nan 0.000 0.402 131 M N 7.702 127.293 119.600 -0.015 0.000 2.307 131 M HA 0.161 4.640 4.480 -0.001 0.000 0.346 131 M C -2.124 174.139 176.300 -0.062 0.000 1.552 131 M CA -1.002 54.299 55.300 0.002 0.000 1.116 131 M CB 0.648 33.273 32.600 0.042 0.000 1.889 131 M HN 0.364 nan 8.290 nan 0.000 0.460 132 P HA 0.137 nan 4.420 nan 0.000 0.272 132 P C -0.361 176.693 177.300 -0.410 0.000 1.240 132 P CA -0.095 62.738 63.100 -0.446 0.000 0.791 132 P CB 0.545 31.624 31.700 -1.036 0.000 0.978 133 A N 1.599 124.153 122.820 -0.443 0.000 1.933 133 A HA -0.171 4.149 4.320 -0.001 0.000 0.218 133 A C 1.830 179.313 177.584 -0.168 0.000 1.175 133 A CA 1.539 53.340 52.037 -0.394 0.000 0.628 133 A CB -1.700 16.852 19.000 -0.746 0.000 0.814 133 A HN 0.673 nan 8.150 nan 0.000 0.444 134 F N -4.232 115.825 119.950 0.179 0.000 2.802 134 F HA 0.248 4.774 4.527 -0.001 0.000 0.300 134 F C 1.198 177.337 175.800 0.565 0.000 1.168 134 F CA -0.141 58.102 58.000 0.405 0.000 1.433 134 F CB -0.207 39.078 39.000 0.475 0.000 1.115 134 F HN 0.065 nan 8.300 nan 0.000 0.582 135 F N 1.179 121.280 119.950 0.251 0.000 2.721 135 F HA 0.312 4.838 4.527 -0.001 0.000 0.301 135 F C 1.758 177.693 175.800 0.224 0.000 1.096 135 F CA -0.350 57.769 58.000 0.199 0.000 1.308 135 F CB -0.486 38.557 39.000 0.071 0.000 1.086 135 F HN -0.001 nan 8.300 nan 0.000 0.587 136 R N 0.538 121.254 120.500 0.360 0.000 2.317 136 R HA 0.107 4.446 4.340 -0.001 0.000 0.208 136 R C -0.044 176.437 176.300 0.301 0.000 0.914 136 R CA 0.149 56.421 56.100 0.286 0.000 1.060 136 R CB 0.151 30.535 30.300 0.141 0.000 1.015 136 R HN 0.358 nan 8.270 nan 0.000 0.498 137 Q N 0.035 120.061 119.800 0.377 0.000 2.284 137 Q HA 0.408 4.748 4.340 -0.001 0.000 0.269 137 Q C -1.396 174.825 176.000 0.368 0.000 1.026 137 Q CA -1.149 54.819 55.803 0.276 0.000 0.831 137 Q CB 1.609 30.514 28.738 0.279 0.000 1.322 137 Q HN 0.094 nan 8.270 nan 0.000 0.419 138 Y N -0.658 119.708 120.300 0.110 0.000 2.750 138 Y HA 0.659 5.208 4.550 -0.001 0.000 0.335 138 Y C -1.757 174.157 175.900 0.023 0.000 1.252 138 Y CA -1.566 56.592 58.100 0.097 0.000 1.064 138 Y CB 1.131 39.696 38.460 0.175 0.000 1.321 138 Y HN 0.592 nan 8.280 nan 0.000 0.451 139 I N 2.932 123.625 120.570 0.205 0.000 2.328 139 I HA 0.230 4.399 4.170 -0.001 0.000 0.287 139 I C -0.491 175.769 176.117 0.238 0.000 1.012 139 I CA -0.631 60.727 61.300 0.096 0.000 1.195 139 I CB 1.147 39.182 38.000 0.059 0.000 1.350 139 I HN 0.556 nan 8.210 nan 0.000 0.464 140 N N 6.546 125.342 118.700 0.160 0.000 2.439 140 N HA 0.062 4.801 4.740 -0.001 0.000 0.243 140 N C 0.517 176.128 175.510 0.169 0.000 1.088 140 N CA -0.188 52.999 53.050 0.228 0.000 0.940 140 N CB 1.100 39.706 38.487 0.198 0.000 1.180 140 N HN 0.566 nan 8.380 nan 0.000 0.505 141 L N 5.277 126.604 121.223 0.173 0.000 2.141 141 L HA -0.051 4.288 4.340 -0.001 0.000 0.209 141 L C 1.590 178.585 176.870 0.208 0.000 1.094 141 L CA 1.487 56.415 54.840 0.146 0.000 0.763 141 L CB -0.810 41.309 42.059 0.100 0.000 0.908 141 L HN 0.629 nan 8.230 nan 0.000 0.437 142 Y N 0.062 120.434 120.300 0.121 0.000 2.293 142 Y HA -0.232 4.318 4.550 -0.001 0.000 0.291 142 Y C 2.597 178.626 175.900 0.214 0.000 1.137 142 Y CA 1.902 60.113 58.100 0.185 0.000 1.202 142 Y CB -0.057 38.479 38.460 0.126 0.000 0.990 142 Y HN 0.157 nan 8.280 nan 0.000 0.537 143 K N 0.362 120.858 120.400 0.160 0.000 2.026 143 K HA -0.174 4.146 4.320 -0.001 0.000 0.208 143 K C 2.020 178.605 176.600 -0.026 0.000 1.048 143 K CA 1.880 58.187 56.287 0.033 0.000 0.929 143 K CB -0.410 32.120 32.500 0.051 0.000 0.713 143 K HN 0.404 nan 8.250 nan 0.000 0.439 144 I N 0.759 121.347 120.570 0.029 0.000 2.208 144 I HA -0.288 3.881 4.170 -0.001 0.000 0.245 144 I C 2.312 178.441 176.117 0.021 0.000 1.097 144 I CA 1.161 62.474 61.300 0.022 0.000 1.363 144 I CB -0.324 37.709 38.000 0.054 0.000 1.051 144 I HN 0.178 nan 8.210 nan 0.000 0.413 145 F N 1.297 121.182 119.950 -0.107 0.000 2.134 145 F HA -0.256 4.270 4.527 -0.001 0.000 0.299 145 F C 2.546 178.161 175.800 -0.308 0.000 1.097 145 F CA 2.025 59.936 58.000 -0.149 0.000 1.264 145 F CB -0.756 38.152 39.000 -0.155 0.000 1.001 145 F HN -0.106 nan 8.300 nan 0.000 0.479 146 T N 0.798 115.017 114.554 -0.559 0.000 2.746 146 T HA -0.178 4.171 4.350 -0.001 0.000 0.267 146 T C 1.738 176.168 174.700 -0.450 0.000 1.039 146 T CA 1.757 63.479 62.100 -0.631 0.000 1.142 146 T CB -0.302 68.318 68.868 -0.415 0.000 0.866 146 T HN 0.292 nan 8.240 nan 0.000 0.444 147 N N 1.158 119.690 118.700 -0.281 0.000 2.120 147 N HA -0.063 4.676 4.740 -0.001 0.000 0.188 147 N C 1.875 177.260 175.510 -0.208 0.000 1.024 147 N CA 0.871 53.804 53.050 -0.196 0.000 0.852 147 N CB -0.379 38.038 38.487 -0.117 0.000 1.003 147 N HN 0.377 nan 8.380 nan 0.000 0.424 148 E N 0.606 120.678 120.200 -0.214 0.000 2.209 148 E HA -0.091 4.258 4.350 -0.001 0.000 0.196 148 E C 1.857 178.300 176.600 -0.262 0.000 0.993 148 E CA 0.529 56.838 56.400 -0.151 0.000 0.819 148 E CB -0.185 29.516 29.700 0.002 0.000 0.745 148 E HN 0.460 nan 8.360 nan 0.000 0.477 149 M N 0.438 119.715 119.600 -0.540 0.000 2.319 149 M HA -0.134 4.345 4.480 -0.001 0.000 0.265 149 M C 1.292 177.414 176.300 -0.296 0.000 1.068 149 M CA 0.974 55.910 55.300 -0.606 0.000 1.118 149 M CB 0.094 32.131 32.600 -0.938 0.000 1.395 149 M HN -0.103 nan 8.290 nan 0.000 0.435 150 D N -0.127 120.127 120.400 -0.244 0.000 2.117 150 D HA -0.104 4.536 4.640 -0.001 0.000 0.198 150 D C 2.037 178.283 176.300 -0.091 0.000 0.982 150 D CA 1.015 54.927 54.000 -0.146 0.000 0.828 150 D CB -0.254 40.467 40.800 -0.131 0.000 0.967 150 D HN 0.293 nan 8.370 nan 0.000 0.464 151 R N -0.072 120.379 120.500 -0.081 0.000 2.070 151 R HA 0.024 4.364 4.340 -0.001 0.000 0.232 151 R C 2.217 178.510 176.300 -0.011 0.000 1.138 151 R CA 1.045 57.123 56.100 -0.036 0.000 0.936 151 R CB -0.200 30.088 30.300 -0.020 0.000 0.839 151 R HN 0.225 nan 8.270 nan 0.000 0.429 152 M N -0.671 118.932 119.600 0.006 0.000 2.502 152 M HA 0.151 4.630 4.480 -0.001 0.000 0.243 152 M C 0.235 176.563 176.300 0.048 0.000 1.130 152 M CA 0.321 55.649 55.300 0.047 0.000 1.055 152 M CB 1.057 33.721 32.600 0.107 0.000 1.457 152 M HN 0.324 nan 8.290 nan 0.000 0.488 153 G N 2.018 110.831 108.800 0.021 0.000 3.055 153 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.686 153 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.686 153 G C -3.211 171.726 174.900 0.061 0.000 1.087 153 G CA -1.376 43.734 45.100 0.017 0.000 0.779 153 G HN 0.055 nan 8.290 nan 0.000 0.599 154 P HA 0.413 nan 4.420 nan 0.000 0.275 154 P C 0.064 177.417 177.300 0.088 0.000 1.228 154 P CA -0.095 63.011 63.100 0.010 0.000 0.786 154 P CB 0.867 32.533 31.700 -0.057 0.000 0.927 155 K N 0.706 121.201 120.400 0.158 0.000 2.280 155 K HA 0.338 4.658 4.320 -0.001 0.000 0.234 155 K C -0.080 176.571 176.600 0.085 0.000 1.028 155 K CA -0.804 55.555 56.287 0.120 0.000 0.882 155 K CB 1.293 33.884 32.500 0.152 0.000 1.194 155 K HN 0.397 nan 8.250 nan 0.000 0.458 156 E N 2.497 122.735 120.200 0.063 0.000 1.993 156 E HA 0.154 4.503 4.350 -0.001 0.000 0.271 156 E C -0.981 175.659 176.600 0.067 0.000 1.008 156 E CA -0.291 56.140 56.400 0.053 0.000 0.814 156 E CB 0.270 29.990 29.700 0.033 0.000 1.098 156 E HN 0.341 nan 8.360 nan 0.000 0.407 157 L N 2.707 123.982 121.223 0.088 0.000 2.305 157 L HA 0.157 4.496 4.340 -0.001 0.000 0.281 157 L C 1.528 178.443 176.870 0.076 0.000 1.085 157 L CA -0.213 54.689 54.840 0.103 0.000 0.813 157 L CB 1.279 43.430 42.059 0.153 0.000 1.157 157 L HN 0.449 nan 8.230 nan 0.000 0.436 158 S N 0.925 116.662 115.700 0.063 0.000 2.497 158 S HA 0.221 4.690 4.470 -0.001 0.000 0.218 158 S C 0.897 175.523 174.600 0.044 0.000 1.023 158 S CA 0.029 58.257 58.200 0.046 0.000 0.913 158 S CB 0.294 63.514 63.200 0.034 0.000 0.800 158 S HN 0.649 nan 8.310 nan 0.000 0.505 159 A N 1.208 124.058 122.820 0.050 0.000 2.492 159 A HA 0.483 4.803 4.320 -0.001 0.000 0.236 159 A C 1.166 178.775 177.584 0.041 0.000 1.078 159 A CA 0.569 52.629 52.037 0.039 0.000 0.773 159 A CB 0.024 19.047 19.000 0.038 0.000 1.023 159 A HN 0.309 nan 8.150 nan 0.000 0.504 160 T N -0.865 113.705 114.554 0.026 0.000 2.987 160 T HA 0.148 4.498 4.350 -0.001 0.000 0.248 160 T C 0.916 175.618 174.700 0.004 0.000 0.997 160 T CA 1.073 63.186 62.100 0.022 0.000 1.013 160 T CB -0.426 68.455 68.868 0.023 0.000 1.077 160 T HN 1.058 nan 8.240 nan 0.000 0.483 161 T N -0.149 114.403 114.554 -0.004 0.000 2.899 161 T HA 0.370 4.720 4.350 -0.001 0.000 0.284 161 T C 1.068 175.726 174.700 -0.071 0.000 1.004 161 T CA -0.559 61.522 62.100 -0.032 0.000 1.043 161 T CB 0.872 69.728 68.868 -0.019 0.000 1.013 161 T HN 0.202 nan 8.240 nan 0.000 0.518 162 N N 0.372 118.980 118.700 -0.155 0.000 2.061 162 N HA -0.131 4.609 4.740 -0.001 0.000 0.193 162 N C 1.818 177.265 175.510 -0.106 0.000 1.030 162 N CA 1.349 54.256 53.050 -0.238 0.000 0.856 162 N CB -0.336 37.908 38.487 -0.404 0.000 1.023 162 N HN 0.582 nan 8.380 nan 0.000 0.424 163 I N 0.812 121.321 120.570 -0.102 0.000 2.179 163 I HA -0.179 3.991 4.170 -0.001 0.000 0.242 163 I C 2.618 178.685 176.117 -0.084 0.000 1.088 163 I CA 1.084 62.325 61.300 -0.098 0.000 1.357 163 I CB -0.665 37.274 38.000 -0.103 0.000 1.051 163 I HN 0.215 nan 8.210 nan 0.000 0.409 164 G N 0.765 109.524 108.800 -0.068 0.000 2.491 164 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.218 164 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.218 164 G C 1.670 176.570 174.900 0.000 0.000 1.180 164 G CA 0.979 46.058 45.100 -0.035 0.000 0.774 164 G HN 0.221 nan 8.290 nan 0.000 0.562 165 K N -0.150 120.259 120.400 0.015 0.000 2.020 165 K HA -0.006 4.313 4.320 -0.001 0.000 0.212 165 K C 2.690 179.295 176.600 0.009 0.000 1.050 165 K CA 1.593 57.929 56.287 0.081 0.000 0.929 165 K CB -0.320 32.295 32.500 0.191 0.000 0.714 165 K HN 0.315 nan 8.250 nan 0.000 0.443 166 M N 0.394 119.842 119.600 -0.253 0.000 2.117 166 M HA -0.171 4.308 4.480 -0.001 0.000 0.262 166 M C 1.587 177.936 176.300 0.080 0.000 1.065 166 M CA 1.308 56.383 55.300 -0.375 0.000 1.114 166 M CB -0.355 31.954 32.600 -0.485 0.000 1.361 166 M HN 0.137 nan 8.290 nan 0.000 0.408 167 N N 0.261 118.984 118.700 0.038 0.000 2.188 167 N HA -0.154 4.585 4.740 -0.001 0.000 0.184 167 N C 1.540 177.115 175.510 0.109 0.000 1.018 167 N CA 1.140 54.236 53.050 0.078 0.000 0.858 167 N CB -0.274 38.224 38.487 0.018 0.000 0.989 167 N HN 0.449 nan 8.380 nan 0.000 0.426 168 E N -0.486 119.775 120.200 0.103 0.000 2.047 168 E HA -0.198 4.152 4.350 -0.001 0.000 0.191 168 E C 1.749 178.427 176.600 0.130 0.000 0.987 168 E CA 0.759 57.221 56.400 0.103 0.000 0.799 168 E CB -0.109 29.653 29.700 0.103 0.000 0.752 168 E HN 0.382 nan 8.360 nan 0.000 0.449 169 Y N -0.427 119.918 120.300 0.075 0.000 2.200 169 Y HA -0.227 4.322 4.550 -0.001 0.000 0.290 169 Y C 1.367 177.211 175.900 -0.093 0.000 1.137 169 Y CA 1.640 59.746 58.100 0.010 0.000 1.163 169 Y CB -0.119 38.406 38.460 0.107 0.000 0.988 169 Y HN 0.110 nan 8.280 nan 0.000 0.518 170 Y N 0.635 121.016 120.300 0.135 0.000 2.490 170 Y HA 0.099 4.649 4.550 -0.001 0.000 0.281 170 Y C 0.708 176.594 175.900 -0.023 0.000 1.174 170 Y CA 0.702 58.818 58.100 0.027 0.000 1.295 170 Y CB -0.384 38.147 38.460 0.118 0.000 1.062 170 Y HN 0.170 nan 8.280 nan 0.000 0.522 171 D N 0.292 120.745 120.400 0.087 0.000 2.699 171 D HA -0.194 4.446 4.640 -0.001 0.000 0.239 171 D C -1.136 175.198 176.300 0.058 0.000 1.136 171 D CA 0.372 54.398 54.000 0.043 0.000 0.668 171 D CB -1.143 39.657 40.800 -0.001 0.000 1.060 171 D HN 0.235 nan 8.370 nan 0.000 0.429 172 L N 0.442 121.709 121.223 0.074 0.000 2.322 172 L HA 0.634 4.974 4.340 -0.001 0.000 0.279 172 L C -1.544 175.340 176.870 0.023 0.000 1.036 172 L CA -1.917 52.950 54.840 0.045 0.000 0.807 172 L CB 1.231 43.316 42.059 0.043 0.000 1.226 172 L HN -0.018 nan 8.230 nan 0.000 0.433 173 P HA 0.070 nan 4.420 nan 0.000 0.271 173 P C -0.503 176.791 177.300 -0.010 0.000 1.216 173 P CA -0.333 62.767 63.100 0.000 0.000 0.776 173 P CB 0.557 32.256 31.700 -0.002 0.000 0.881 174 T N 3.873 118.417 114.554 -0.017 0.000 2.867 174 T HA 0.150 4.499 4.350 -0.001 0.000 0.297 174 T C 0.783 175.462 174.700 -0.034 0.000 0.989 174 T CA 0.292 62.372 62.100 -0.033 0.000 1.159 174 T CB -0.330 68.513 68.868 -0.042 0.000 0.928 174 T HN 0.225 nan 8.240 nan 0.000 0.538 175 I N 3.444 123.990 120.570 -0.041 0.000 2.395 175 I HA 0.405 4.575 4.170 -0.001 0.000 0.289 175 I C 1.475 177.563 176.117 -0.048 0.000 1.023 175 I CA 0.037 61.315 61.300 -0.037 0.000 1.350 175 I CB 0.561 38.541 38.000 -0.033 0.000 1.409 175 I HN 0.908 nan 8.210 nan 0.000 0.507 176 G N 6.346 115.122 108.800 -0.040 0.000 2.634 176 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.309 176 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.309 176 G C 0.095 174.960 174.900 -0.058 0.000 1.265 176 G CA 0.087 45.162 45.100 -0.043 0.000 0.998 176 G HN 0.743 nan 8.290 nan 0.000 0.551 177 R N 0.253 120.712 120.500 -0.069 0.000 2.562 177 R HA 0.636 4.975 4.340 -0.001 0.000 0.298 177 R C 0.461 176.670 176.300 -0.151 0.000 0.961 177 R CA -0.132 55.914 56.100 -0.090 0.000 0.881 177 R CB 1.237 31.500 30.300 -0.061 0.000 1.159 177 R HN 1.323 nan 8.270 nan 0.000 0.450 178 A N 2.824 125.504 122.820 -0.234 0.000 2.498 178 A HA 0.174 4.494 4.320 -0.001 0.000 0.239 178 A C -0.024 177.257 177.584 -0.507 0.000 1.068 178 A CA 0.369 52.117 52.037 -0.481 0.000 0.766 178 A CB -0.065 18.534 19.000 -0.668 0.000 1.003 178 A HN 1.135 nan 8.150 nan 0.000 0.497 179 H N -0.830 118.108 119.070 -0.219 0.000 3.641 179 H HA -0.177 4.379 4.556 -0.001 0.000 0.193 179 H C -0.028 175.220 175.328 -0.133 0.000 1.013 179 H CA 1.205 57.100 56.048 -0.255 0.000 1.212 179 H CB -1.680 27.723 29.762 -0.599 0.000 1.089 179 H HN 0.935 nan 8.280 nan 0.000 0.339 180 D N 0.435 120.813 120.400 -0.037 0.000 2.312 180 D HA 0.502 5.141 4.640 -0.001 0.000 0.252 180 D C 1.347 177.639 176.300 -0.013 0.000 1.150 180 D CA 0.577 54.573 54.000 -0.005 0.000 0.870 180 D CB 0.964 41.753 40.800 -0.019 0.000 1.153 180 D HN 0.274 nan 8.370 nan 0.000 0.457 181 A N 4.091 126.917 122.820 0.011 0.000 1.940 181 A HA -0.213 4.107 4.320 -0.001 0.000 0.219 181 A C 1.910 179.484 177.584 -0.016 0.000 1.176 181 A CA 1.455 53.500 52.037 0.012 0.000 0.631 181 A CB -0.572 18.453 19.000 0.042 0.000 0.814 181 A HN 0.722 nan 8.150 nan 0.000 0.446 182 M N -0.075 119.502 119.600 -0.039 0.000 2.156 182 M HA -0.046 4.433 4.480 -0.001 0.000 0.264 182 M C 1.046 177.324 176.300 -0.037 0.000 1.067 182 M CA 1.820 57.094 55.300 -0.044 0.000 1.131 182 M CB -0.524 32.035 32.600 -0.069 0.000 1.368 182 M HN 0.328 nan 8.290 nan 0.000 0.416 183 D N 0.347 120.720 120.400 -0.044 0.000 2.144 183 D HA -0.148 4.492 4.640 -0.001 0.000 0.199 183 D C 1.517 177.782 176.300 -0.059 0.000 0.984 183 D CA 1.304 55.274 54.000 -0.051 0.000 0.834 183 D CB -0.397 40.366 40.800 -0.062 0.000 0.955 183 D HN 0.387 nan 8.370 nan 0.000 0.465 184 D N -0.202 120.161 120.400 -0.063 0.000 2.117 184 D HA -0.103 4.537 4.640 -0.001 0.000 0.197 184 D C 2.166 178.443 176.300 -0.040 0.000 0.987 184 D CA 0.585 54.547 54.000 -0.064 0.000 0.829 184 D CB -0.503 40.265 40.800 -0.054 0.000 0.961 184 D HN 0.188 nan 8.370 nan 0.000 0.460 185 C N 0.229 119.516 119.300 -0.023 0.000 2.413 185 C HA -0.070 4.389 4.460 -0.001 0.000 0.276 185 C C 2.829 177.815 174.990 -0.006 0.000 1.248 185 C CA 0.293 59.309 59.018 -0.004 0.000 1.742 185 C CB -1.029 26.720 27.740 0.014 0.000 2.017 185 C HN 0.361 nan 8.230 nan 0.000 0.481 186 L N 0.661 121.875 121.223 -0.014 0.000 2.056 186 L HA -0.122 4.217 4.340 -0.001 0.000 0.207 186 L C 2.496 179.350 176.870 -0.027 0.000 1.078 186 L CA 1.302 56.134 54.840 -0.013 0.000 0.749 186 L CB -0.816 41.235 42.059 -0.014 0.000 0.901 186 L HN 0.445 nan 8.230 nan 0.000 0.433 187 N N 0.544 119.220 118.700 -0.040 0.000 2.069 187 N HA -0.178 4.562 4.740 -0.001 0.000 0.191 187 N C 1.936 177.412 175.510 -0.057 0.000 1.031 187 N CA 1.581 54.600 53.050 -0.051 0.000 0.852 187 N CB -0.179 38.270 38.487 -0.064 0.000 1.018 187 N HN 0.321 nan 8.380 nan 0.000 0.423 188 I N 1.335 121.873 120.570 -0.052 0.000 2.226 188 I HA -0.231 3.939 4.170 -0.001 0.000 0.245 188 I C 2.436 178.503 176.117 -0.083 0.000 1.100 188 I CA 0.898 62.164 61.300 -0.056 0.000 1.374 188 I CB -0.271 37.710 38.000 -0.031 0.000 1.057 188 I HN 0.066 nan 8.210 nan 0.000 0.413 189 A N 0.369 123.147 122.820 -0.070 0.000 1.902 189 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 189 A C 2.392 179.892 177.584 -0.140 0.000 1.181 189 A CA 2.405 54.378 52.037 -0.107 0.000 0.623 189 A CB -1.047 17.940 19.000 -0.021 0.000 0.818 189 A HN 0.388 nan 8.150 nan 0.000 0.443 190 T N 0.388 114.891 114.554 -0.085 0.000 2.737 190 T HA -0.073 4.277 4.350 -0.001 0.000 0.265 190 T C 1.814 176.438 174.700 -0.126 0.000 1.038 190 T CA 1.478 63.531 62.100 -0.078 0.000 1.144 190 T CB -0.427 68.413 68.868 -0.046 0.000 0.866 190 T HN 0.420 nan 8.240 nan 0.000 0.434 191 I N 0.906 121.396 120.570 -0.133 0.000 2.127 191 I HA -0.173 3.997 4.170 -0.001 0.000 0.241 191 I C 2.382 178.349 176.117 -0.249 0.000 1.075 191 I CA 0.934 62.123 61.300 -0.186 0.000 1.334 191 I CB -0.502 37.421 38.000 -0.129 0.000 1.040 191 I HN 0.153 nan 8.210 nan 0.000 0.405 192 L N 0.779 121.871 121.223 -0.218 0.000 1.997 192 L HA -0.313 4.026 4.340 -0.001 0.000 0.216 192 L C 2.563 179.257 176.870 -0.293 0.000 1.074 192 L CA 2.066 56.752 54.840 -0.256 0.000 0.763 192 L CB -0.872 40.992 42.059 -0.325 0.000 0.890 192 L HN 0.296 nan 8.230 nan 0.000 0.434 193 Q N -0.639 118.973 119.800 -0.314 0.000 2.061 193 Q HA -0.312 4.028 4.340 -0.001 0.000 0.204 193 Q C 2.473 178.404 176.000 -0.115 0.000 0.984 193 Q CA 2.234 57.929 55.803 -0.181 0.000 0.846 193 Q CB -0.233 28.466 28.738 -0.065 0.000 0.902 193 Q HN 0.579 nan 8.270 nan 0.000 0.421 194 R N -0.164 120.234 120.500 -0.169 0.000 2.083 194 R HA -0.165 4.175 4.340 -0.001 0.000 0.237 194 R C 2.259 178.416 176.300 -0.238 0.000 1.137 194 R CA 2.058 58.040 56.100 -0.197 0.000 0.951 194 R CB -0.240 29.895 30.300 -0.275 0.000 0.851 194 R HN 0.324 nan 8.270 nan 0.000 0.434 195 M N 0.040 119.434 119.600 -0.343 0.000 2.082 195 M HA -0.207 4.273 4.480 -0.001 0.000 0.258 195 M C 2.313 178.589 176.300 -0.039 0.000 1.069 195 M CA 1.876 57.054 55.300 -0.203 0.000 1.102 195 M CB -0.360 32.156 32.600 -0.140 0.000 1.336 195 M HN 0.230 nan 8.290 nan 0.000 0.404 196 I N 0.321 120.868 120.570 -0.037 0.000 2.226 196 I HA -0.307 3.862 4.170 -0.001 0.000 0.245 196 I C 1.941 178.083 176.117 0.042 0.000 1.100 196 I CA 1.065 62.381 61.300 0.026 0.000 1.374 196 I CB -0.610 37.425 38.000 0.058 0.000 1.057 196 I HN 0.355 nan 8.210 nan 0.000 0.413 197 N N 0.403 119.120 118.700 0.028 0.000 2.453 197 N HA -0.057 4.682 4.740 -0.001 0.000 0.183 197 N C 1.388 176.928 175.510 0.049 0.000 1.041 197 N CA 1.041 54.115 53.050 0.039 0.000 0.900 197 N CB 0.024 38.530 38.487 0.032 0.000 0.961 197 N HN 0.376 nan 8.380 nan 0.000 0.443 198 M N -1.127 118.508 119.600 0.058 0.000 2.419 198 M HA 0.236 4.715 4.480 -0.001 0.000 0.252 198 M C 0.806 177.170 176.300 0.107 0.000 1.143 198 M CA 0.047 55.407 55.300 0.101 0.000 0.985 198 M CB 0.770 33.475 32.600 0.175 0.000 1.489 198 M HN 0.187 nan 8.290 nan 0.000 0.484 199 G N 0.616 109.467 108.800 0.085 0.000 2.255 199 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.196 199 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.196 199 G C 0.320 175.258 174.900 0.064 0.000 0.998 199 G CA -0.121 45.027 45.100 0.080 0.000 0.656 199 G HN 0.647 nan 8.290 nan 0.000 0.490 200 A N 0.338 123.198 122.820 0.066 0.000 2.531 200 A HA 0.555 4.874 4.320 -0.001 0.000 0.236 200 A C 0.451 178.041 177.584 0.010 0.000 1.062 200 A CA 0.816 52.878 52.037 0.041 0.000 0.760 200 A CB 0.172 19.208 19.000 0.061 0.000 0.995 200 A HN 0.397 nan 8.150 nan 0.000 0.501 201 K N 1.792 122.164 120.400 -0.045 0.000 2.266 201 K HA 0.411 4.730 4.320 -0.001 0.000 0.274 201 K C -1.107 175.488 176.600 -0.009 0.000 1.090 201 K CA -0.115 56.118 56.287 -0.089 0.000 0.925 201 K CB 1.244 33.600 32.500 -0.240 0.000 1.225 201 K HN 0.371 nan 8.250 nan 0.000 0.458 202 V N 4.007 123.947 119.914 0.044 0.000 2.334 202 V HA 0.301 4.420 4.120 -0.001 0.000 0.267 202 V C -0.182 175.985 176.094 0.121 0.000 1.040 202 V CA -0.225 62.117 62.300 0.071 0.000 0.866 202 V CB 0.729 32.597 31.823 0.075 0.000 1.019 202 V HN 0.837 nan 8.190 nan 0.000 0.468 203 T N 1.929 116.539 114.554 0.093 0.000 2.787 203 T HA 0.434 4.784 4.350 -0.001 0.000 0.297 203 T C -0.404 174.286 174.700 -0.017 0.000 1.221 203 T CA -0.815 61.357 62.100 0.120 0.000 1.006 203 T CB 1.543 70.459 68.868 0.079 0.000 1.328 203 T HN 0.101 nan 8.240 nan 0.000 0.509 204 V N 3.332 123.136 119.914 -0.184 0.000 2.539 204 V HA 0.057 4.176 4.120 -0.001 0.000 0.300 204 V C 0.989 176.900 176.094 -0.305 0.000 1.019 204 V CA 0.554 62.614 62.300 -0.400 0.000 1.160 204 V CB -0.367 30.926 31.823 -0.884 0.000 0.901 204 V HN 1.024 nan 8.190 nan 0.000 0.481 205 N N 3.148 121.719 118.700 -0.215 0.000 2.210 205 N HA 0.104 4.843 4.740 -0.001 0.000 0.203 205 N C 0.130 175.531 175.510 -0.181 0.000 1.175 205 N CA -0.119 52.845 53.050 -0.142 0.000 0.894 205 N CB 0.723 39.161 38.487 -0.081 0.000 1.041 205 N HN 0.717 nan 8.380 nan 0.000 0.506 206 E N 0.369 120.360 120.200 -0.348 0.000 2.256 206 E HA 0.537 4.887 4.350 -0.001 0.000 0.268 206 E C -1.274 175.104 176.600 -0.371 0.000 0.877 206 E CA -0.644 55.508 56.400 -0.412 0.000 0.757 206 E CB 2.355 31.695 29.700 -0.600 0.000 1.183 206 E HN 0.050 nan 8.360 nan 0.000 0.418 207 L N 2.992 124.146 121.223 -0.115 0.000 2.381 207 L HA 0.497 4.837 4.340 -0.001 0.000 0.268 207 L C -0.864 176.069 176.870 0.105 0.000 0.997 207 L CA -0.742 54.117 54.840 0.031 0.000 0.818 207 L CB 1.494 43.606 42.059 0.089 0.000 1.310 207 L HN 0.334 nan 8.230 nan 0.000 0.416 208 L N 1.936 123.264 121.223 0.174 0.000 2.264 208 L HA 0.565 4.904 4.340 -0.001 0.000 0.289 208 L C 0.082 177.032 176.870 0.134 0.000 1.044 208 L CA -0.023 54.933 54.840 0.194 0.000 0.807 208 L CB 1.553 43.766 42.059 0.257 0.000 1.192 208 L HN 0.583 nan 8.230 nan 0.000 0.425 209 T N 0.962 115.578 114.554 0.104 0.000 2.924 209 T HA 0.227 4.576 4.350 -0.001 0.000 0.291 209 T C 0.867 175.569 174.700 0.003 0.000 1.045 209 T CA -0.702 61.438 62.100 0.068 0.000 1.015 209 T CB 1.229 70.142 68.868 0.076 0.000 1.103 209 T HN 0.788 nan 8.240 nan 0.000 0.496 210 C N 0.942 120.234 119.300 -0.013 0.000 2.539 210 C HA 0.559 5.019 4.460 -0.001 0.000 0.268 210 C C 1.015 175.885 174.990 -0.200 0.000 1.395 210 C CA -0.921 58.050 59.018 -0.078 0.000 1.757 210 C CB -1.892 25.841 27.740 -0.012 0.000 1.851 210 C HN 0.696 nan 8.230 nan 0.000 0.545 211 C N 1.173 120.281 119.300 -0.320 0.000 2.880 211 C HA 0.793 5.252 4.460 -0.001 0.000 0.320 211 C C -0.587 174.067 174.990 -0.560 0.000 1.176 211 C CA 0.566 59.249 59.018 -0.559 0.000 1.390 211 C CB 0.916 28.028 27.740 -1.046 0.000 1.846 211 C HN 0.884 nan 8.230 nan 0.000 0.478 212 A N 2.930 125.409 122.820 -0.567 0.000 2.520 212 A HA 0.636 4.956 4.320 -0.001 0.000 0.298 212 A C 0.571 177.839 177.584 -0.525 0.000 1.051 212 A CA 0.361 52.054 52.037 -0.573 0.000 0.690 212 A CB 1.262 19.704 19.000 -0.929 0.000 1.281 212 A HN 1.760 nan 8.150 nan 0.000 0.402 213 S N 1.312 116.853 115.700 -0.265 0.000 2.399 213 S HA -0.149 4.321 4.470 -0.001 0.000 0.231 213 S C 1.465 176.021 174.600 -0.074 0.000 1.022 213 S CA 1.584 59.715 58.200 -0.115 0.000 0.983 213 S CB -0.586 62.627 63.200 0.021 0.000 0.803 213 S HN 1.190 nan 8.310 nan 0.000 0.480 214 W N 1.664 122.936 121.300 -0.047 0.000 2.825 214 W HA 0.240 4.900 4.660 -0.001 0.000 0.243 214 W C 1.153 177.642 176.519 -0.051 0.000 1.293 214 W CA -0.110 57.209 57.345 -0.044 0.000 1.403 214 W CB -0.701 28.733 29.460 -0.043 0.000 1.134 214 W HN 0.302 nan 8.180 nan 0.000 0.666 215 R N 0.651 120.913 120.500 -0.397 0.000 2.317 215 R HA 0.143 4.482 4.340 -0.001 0.000 0.208 215 R C 2.109 178.298 176.300 -0.185 0.000 0.914 215 R CA -0.211 55.699 56.100 -0.317 0.000 1.060 215 R CB -0.057 29.943 30.300 -0.500 0.000 1.015 215 R HN 0.143 nan 8.270 nan 0.000 0.498 216 R N 0.864 121.285 120.500 -0.132 0.000 2.090 216 R HA -0.028 4.312 4.340 -0.001 0.000 0.228 216 R C 0.843 177.109 176.300 -0.057 0.000 1.110 216 R CA 0.833 56.881 56.100 -0.087 0.000 0.973 216 R CB 0.218 30.483 30.300 -0.059 0.000 0.869 216 R HN 0.125 nan 8.270 nan 0.000 0.440 217 Q N 1.749 121.534 119.800 -0.024 0.000 2.322 217 Q HA 0.214 4.554 4.340 -0.001 0.000 0.256 217 Q C -2.344 173.644 176.000 -0.021 0.000 0.960 217 Q CA -2.194 53.602 55.803 -0.011 0.000 0.934 217 Q CB 1.347 30.097 28.738 0.020 0.000 1.200 217 Q HN -0.066 nan 8.270 nan 0.000 0.435 218 P HA -0.120 nan 4.420 nan 0.000 0.264 218 P C -0.690 176.587 177.300 -0.038 0.000 1.179 218 P CA -0.094 62.962 63.100 -0.072 0.000 0.763 218 P CB 0.314 31.965 31.700 -0.081 0.000 0.806 219 L N 4.621 125.814 121.223 -0.050 0.000 2.453 219 L HA 0.057 4.396 4.340 -0.001 0.000 0.272 219 L C -0.312 176.574 176.870 0.027 0.000 1.182 219 L CA 0.022 54.860 54.840 -0.004 0.000 0.858 219 L CB 0.521 42.568 42.059 -0.020 0.000 1.120 219 L HN 0.088 nan 8.230 nan 0.000 0.474 220 V N 6.751 126.692 119.914 0.045 0.000 2.377 220 V HA -0.072 4.048 4.120 -0.001 0.000 0.254 220 V C -0.150 176.014 176.094 0.117 0.000 1.060 220 V CA -0.180 62.160 62.300 0.067 0.000 1.068 220 V CB -1.169 30.679 31.823 0.043 0.000 1.113 220 V HN 0.583 nan 8.190 nan 0.000 0.484 221 Y N 5.429 125.718 120.300 -0.018 0.000 2.650 221 Y HA 0.119 4.669 4.550 -0.001 0.000 0.331 221 Y C 0.670 176.599 175.900 0.050 0.000 1.165 221 Y CA -0.306 57.791 58.100 -0.006 0.000 1.473 221 Y CB 0.214 38.674 38.460 -0.001 0.000 1.224 221 Y HN 0.684 nan 8.280 nan 0.000 0.533 222 N N 4.753 123.334 118.700 -0.198 0.000 2.437 222 N HA 0.139 4.878 4.740 -0.001 0.000 0.259 222 N C 0.345 175.650 175.510 -0.342 0.000 0.983 222 N CA -0.328 52.618 53.050 -0.172 0.000 0.937 222 N CB 1.231 39.712 38.487 -0.010 0.000 1.122 222 N HN 0.473 nan 8.380 nan 0.000 0.499 223 K N 1.310 121.536 120.400 -0.289 0.000 2.211 223 K HA 0.012 4.332 4.320 -0.001 0.000 0.203 223 K C 0.327 176.844 176.600 -0.139 0.000 1.050 223 K CA 1.125 57.262 56.287 -0.249 0.000 0.945 223 K CB 0.279 32.717 32.500 -0.103 0.000 0.732 223 K HN 0.555 nan 8.250 nan 0.000 0.451 224 E N 0.076 120.225 120.200 -0.085 0.000 2.370 224 E HA -0.018 4.332 4.350 -0.001 0.000 0.194 224 E C 0.796 177.364 176.600 -0.053 0.000 1.057 224 E CA -0.112 56.234 56.400 -0.089 0.000 1.011 224 E CB -0.412 29.259 29.700 -0.048 0.000 1.132 224 E HN 0.491 nan 8.360 nan 0.000 0.450 225 W N 0.553 121.800 121.300 -0.089 0.000 2.465 225 W HA -0.055 4.605 4.660 -0.000 0.000 0.268 225 W C 0.949 177.489 176.519 0.035 0.000 1.242 225 W CA 0.076 57.404 57.345 -0.028 0.000 1.248 225 W CB -0.602 28.840 29.460 -0.029 0.000 1.118 225 W HN 0.021 nan 8.180 nan 0.000 0.587 226 R N 1.325 121.472 120.500 -0.589 0.000 2.285 226 R HA -0.075 4.264 4.340 -0.001 0.000 0.213 226 R C 1.917 178.111 176.300 -0.176 0.000 1.068 226 R CA 1.536 57.286 56.100 -0.583 0.000 1.004 226 R CB -0.271 29.579 30.300 -0.750 0.000 0.873 226 R HN 0.190 nan 8.270 nan 0.000 0.467 227 S N -1.299 114.345 115.700 -0.092 0.000 2.575 227 S HA 0.153 4.623 4.470 -0.001 0.000 0.237 227 S C 0.204 174.828 174.600 0.040 0.000 0.975 227 S CA -0.657 57.527 58.200 -0.027 0.000 0.960 227 S CB 0.879 64.053 63.200 -0.044 0.000 0.822 227 S HN 0.007 nan 8.310 nan 0.000 0.472 228 S N 0.318 116.078 115.700 0.100 0.000 2.647 228 S HA 0.539 5.009 4.470 -0.001 0.000 0.300 228 S C 0.045 174.772 174.600 0.212 0.000 1.129 228 S CA -0.807 57.480 58.200 0.145 0.000 1.029 228 S CB 0.715 63.991 63.200 0.128 0.000 1.007 228 S HN 0.323 nan 8.310 nan 0.000 0.484 229 F N 5.500 125.489 119.950 0.066 0.000 2.134 229 F HA -0.091 4.435 4.527 -0.001 0.000 0.299 229 F C 1.941 177.800 175.800 0.099 0.000 1.097 229 F CA 1.615 59.654 58.000 0.065 0.000 1.264 229 F CB -0.014 38.990 39.000 0.008 0.000 1.001 229 F HN 0.584 nan 8.300 nan 0.000 0.479 230 M N 0.174 119.827 119.600 0.088 0.000 2.067 230 M HA -0.219 4.261 4.480 -0.001 0.000 0.260 230 M C 1.830 178.127 176.300 -0.005 0.000 1.069 230 M CA 1.629 56.928 55.300 -0.002 0.000 1.117 230 M CB -1.348 31.292 32.600 0.068 0.000 1.334 230 M HN 0.154 nan 8.290 nan 0.000 0.407 231 D N 0.487 120.934 120.400 0.078 0.000 2.144 231 D HA -0.036 4.604 4.640 -0.001 0.000 0.200 231 D C 1.989 178.386 176.300 0.163 0.000 0.978 231 D CA 1.446 55.517 54.000 0.118 0.000 0.833 231 D CB -0.125 40.779 40.800 0.174 0.000 0.961 231 D HN 0.330 nan 8.370 nan 0.000 0.470 232 A N 1.069 124.051 122.820 0.270 0.000 1.930 232 A HA -0.008 4.312 4.320 -0.001 0.000 0.217 232 A C 2.393 180.144 177.584 0.280 0.000 1.175 232 A CA 1.885 54.162 52.037 0.400 0.000 0.627 232 A CB -1.018 18.315 19.000 0.556 0.000 0.815 232 A HN 0.289 nan 8.150 nan 0.000 0.443 233 G N 0.143 108.978 108.800 0.060 0.000 2.440 233 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.218 233 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.218 233 G C 1.595 176.624 174.900 0.215 0.000 1.154 233 G CA 1.149 46.308 45.100 0.098 0.000 0.767 233 G HN 0.418 nan 8.290 nan 0.000 0.552 234 K N 0.535 120.990 120.400 0.092 0.000 2.063 234 K HA -0.104 4.216 4.320 -0.001 0.000 0.208 234 K C 2.497 179.145 176.600 0.081 0.000 1.048 234 K CA 1.411 57.745 56.287 0.078 0.000 0.928 234 K CB -0.575 31.938 32.500 0.022 0.000 0.713 234 K HN 0.647 nan 8.250 nan 0.000 0.442 235 I N -2.180 118.376 120.570 -0.024 0.000 2.500 235 I HA -0.092 4.078 4.170 -0.001 0.000 0.252 235 I C 2.024 178.149 176.117 0.013 0.000 1.142 235 I CA 0.970 62.174 61.300 -0.159 0.000 1.451 235 I CB -0.274 37.359 38.000 -0.611 0.000 1.093 235 I HN -0.192 nan 8.210 nan 0.000 0.430 236 F N 2.044 122.062 119.950 0.113 0.000 2.126 236 F HA -0.151 4.376 4.527 -0.001 0.000 0.299 236 F C 2.495 178.439 175.800 0.240 0.000 1.096 236 F CA 2.100 60.178 58.000 0.129 0.000 1.255 236 F CB -0.489 38.447 39.000 -0.107 0.000 0.997 236 F HN 0.130 nan 8.300 nan 0.000 0.479 237 E N -0.472 120.089 120.200 0.603 0.000 2.171 237 E HA -0.223 4.127 4.350 -0.001 0.000 0.197 237 E C 2.206 178.979 176.600 0.288 0.000 0.997 237 E CA 0.976 57.722 56.400 0.576 0.000 0.810 237 E CB 0.008 30.018 29.700 0.516 0.000 0.738 237 E HN 0.234 nan 8.360 nan 0.000 0.467 238 R N -0.070 120.518 120.500 0.146 0.000 2.112 238 R HA 0.028 4.367 4.340 -0.001 0.000 0.216 238 R C 2.382 178.668 176.300 -0.022 0.000 1.080 238 R CA 0.495 56.591 56.100 -0.008 0.000 0.996 238 R CB -0.852 29.374 30.300 -0.124 0.000 0.902 238 R HN 0.101 nan 8.270 nan 0.000 0.449 239 V N 1.974 121.861 119.914 -0.046 0.000 2.307 239 V HA -0.101 4.018 4.120 -0.001 0.000 0.245 239 V C 1.436 177.425 176.094 -0.175 0.000 1.045 239 V CA 0.985 63.202 62.300 -0.139 0.000 1.024 239 V CB -0.384 31.341 31.823 -0.163 0.000 0.651 239 V HN 0.102 nan 8.190 nan 0.000 0.449 240 L N 1.986 123.168 121.223 -0.069 0.000 2.410 240 L HA 0.128 4.468 4.340 -0.001 0.000 0.273 240 L C -0.841 175.872 176.870 -0.263 0.000 1.144 240 L CA -1.243 53.513 54.840 -0.140 0.000 0.863 240 L CB 0.445 42.476 42.059 -0.046 0.000 1.140 240 L HN 0.117 nan 8.230 nan 0.000 0.463 241 P HA -0.165 nan 4.420 nan 0.000 0.215 241 P C 0.273 177.316 177.300 -0.428 0.000 1.157 241 P CA 1.344 63.911 63.100 -0.888 0.000 0.874 241 P CB 0.173 31.655 31.700 -0.363 0.000 0.790 242 L N -0.544 120.597 121.223 -0.137 0.000 2.334 242 L HA 0.392 4.731 4.340 -0.001 0.000 0.277 242 L C 0.392 177.364 176.870 0.170 0.000 1.075 242 L CA -0.664 54.183 54.840 0.011 0.000 0.804 242 L CB 1.673 43.779 42.059 0.079 0.000 1.174 242 L HN -0.233 nan 8.230 nan 0.000 0.438 243 V N 3.238 123.234 119.914 0.136 0.000 2.769 243 V HA 0.391 4.510 4.120 -0.001 0.000 0.312 243 V C -0.144 176.041 176.094 0.152 0.000 1.061 243 V CA -0.653 61.754 62.300 0.177 0.000 0.931 243 V CB 2.839 34.660 31.823 -0.002 0.000 1.010 243 V HN 0.404 nan 8.190 nan 0.000 0.433 244 V N 4.255 124.203 119.914 0.056 0.000 2.508 244 V HA 0.327 4.446 4.120 -0.001 0.000 0.281 244 V C 0.419 176.548 176.094 0.057 0.000 1.041 244 V CA 0.317 62.627 62.300 0.017 0.000 1.016 244 V CB 1.232 32.955 31.823 -0.166 0.000 0.984 244 V HN 0.948 nan 8.190 nan 0.000 0.478 245 T N 3.916 118.504 114.554 0.056 0.000 2.848 245 T HA 0.389 4.739 4.350 -0.001 0.000 0.285 245 T C -0.123 174.588 174.700 0.018 0.000 0.995 245 T CA -0.282 61.855 62.100 0.061 0.000 0.970 245 T CB 1.097 70.021 68.868 0.094 0.000 0.976 245 T HN 0.756 nan 8.240 nan 0.000 0.441 246 T N 4.880 119.439 114.554 0.009 0.000 2.910 246 T HA 0.578 4.927 4.350 -0.001 0.000 0.293 246 T C -0.293 174.418 174.700 0.018 0.000 1.015 246 T CA -0.298 61.796 62.100 -0.011 0.000 1.094 246 T CB 0.458 69.313 68.868 -0.021 0.000 0.968 246 T HN 0.576 nan 8.240 nan 0.000 0.521 247 I N 1.771 122.350 120.570 0.015 0.000 2.582 247 I HA 0.429 4.598 4.170 -0.001 0.000 0.292 247 I C -0.021 176.123 176.117 0.044 0.000 1.066 247 I CA -1.031 60.301 61.300 0.054 0.000 1.053 247 I CB 1.557 39.625 38.000 0.113 0.000 1.241 247 I HN 0.469 nan 8.210 nan 0.000 0.421 248 R N 4.208 124.738 120.500 0.050 0.000 2.679 248 R HA 0.231 4.570 4.340 -0.001 0.000 0.268 248 R C 1.203 177.543 176.300 0.066 0.000 1.044 248 R CA 0.653 56.777 56.100 0.040 0.000 1.105 248 R CB 0.928 31.249 30.300 0.034 0.000 0.989 248 R HN 0.865 nan 8.270 nan 0.000 0.447 249 A N 2.808 125.653 122.820 0.043 0.000 1.892 249 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 249 A C 1.988 179.632 177.584 0.100 0.000 1.188 249 A CA 2.085 54.156 52.037 0.058 0.000 0.631 249 A CB -0.977 18.024 19.000 0.001 0.000 0.822 249 A HN 0.899 nan 8.150 nan 0.000 0.447 250 G N -1.591 107.252 108.800 0.072 0.000 2.776 250 G HA2 0.028 3.988 3.960 -0.001 0.000 0.209 250 G HA3 0.028 3.988 3.960 -0.001 0.000 0.209 250 G C 0.748 175.700 174.900 0.085 0.000 1.145 250 G CA 0.961 46.109 45.100 0.079 0.000 0.791 250 G HN 0.461 nan 8.290 nan 0.000 0.530 251 D N -0.744 119.719 120.400 0.104 0.000 2.366 251 D HA 0.093 4.732 4.640 -0.001 0.000 0.205 251 D C 0.415 176.794 176.300 0.132 0.000 1.022 251 D CA -0.539 53.519 54.000 0.097 0.000 0.868 251 D CB 0.175 41.027 40.800 0.087 0.000 0.953 251 D HN 0.234 nan 8.370 nan 0.000 0.514 252 F N 2.669 122.643 119.950 0.040 0.000 2.529 252 F HA 0.235 4.761 4.527 -0.001 0.000 0.365 252 F C 0.310 176.134 175.800 0.039 0.000 1.102 252 F CA -0.105 57.926 58.000 0.052 0.000 1.271 252 F CB 0.456 39.499 39.000 0.072 0.000 1.120 252 F HN -0.369 nan 8.300 nan 0.000 0.579 253 R N 6.448 126.385 120.500 -0.939 0.000 2.628 253 R HA 0.242 4.581 4.340 -0.001 0.000 0.288 253 R C 0.439 176.069 176.300 -1.118 0.000 0.980 253 R CA -0.876 54.762 56.100 -0.770 0.000 0.891 253 R CB 1.511 31.608 30.300 -0.337 0.000 1.188 253 R HN 0.673 nan 8.270 nan 0.000 0.450 254 L N 2.584 123.400 121.223 -0.679 0.000 2.089 254 L HA -0.229 4.111 4.340 -0.001 0.000 0.213 254 L C 2.139 178.929 176.870 -0.133 0.000 1.079 254 L CA 1.948 56.593 54.840 -0.324 0.000 0.758 254 L CB -0.481 41.475 42.059 -0.171 0.000 0.891 254 L HN 0.709 nan 8.230 nan 0.000 0.433 255 E N -1.686 118.430 120.200 -0.141 0.000 2.516 255 E HA -0.206 4.144 4.350 -0.001 0.000 0.199 255 E C 1.871 178.480 176.600 0.015 0.000 1.069 255 E CA 0.589 56.972 56.400 -0.028 0.000 0.876 255 E CB -0.391 29.286 29.700 -0.039 0.000 0.843 255 E HN 0.528 nan 8.360 nan 0.000 0.530 256 M N 0.189 119.767 119.600 -0.037 0.000 2.476 256 M HA -0.021 4.458 4.480 -0.001 0.000 0.262 256 M C 0.457 176.872 176.300 0.191 0.000 1.079 256 M CA 0.555 55.890 55.300 0.058 0.000 1.104 256 M CB -0.134 32.489 32.600 0.040 0.000 1.409 256 M HN 0.105 nan 8.290 nan 0.000 0.467 257 Y N 0.540 120.916 120.300 0.128 0.000 2.442 257 Y HA 0.296 4.845 4.550 -0.001 0.000 0.330 257 Y C 0.623 176.585 175.900 0.103 0.000 1.129 257 Y CA -0.344 57.850 58.100 0.157 0.000 1.365 257 Y CB 0.754 39.328 38.460 0.190 0.000 1.233 257 Y HN -0.009 nan 8.280 nan 0.000 0.529 258 G N 6.427 115.244 108.800 0.027 0.000 4.106 258 G HA2 0.454 4.414 3.960 -0.001 0.000 0.344 258 G HA3 0.454 4.414 3.960 -0.001 0.000 0.344 258 G C -1.555 173.298 174.900 -0.079 0.000 1.477 258 G CA -0.258 44.669 45.100 -0.288 0.000 1.068 258 G HN 0.759 nan 8.290 nan 0.000 0.488 259 V N -0.378 119.538 119.914 0.002 0.000 2.680 259 V HA 0.697 4.816 4.120 -0.001 0.000 0.309 259 V C 0.239 176.360 176.094 0.044 0.000 1.052 259 V CA -1.494 60.821 62.300 0.024 0.000 0.908 259 V CB 0.993 32.837 31.823 0.036 0.000 1.001 259 V HN 0.460 nan 8.190 nan 0.000 0.431 260 C N 6.508 125.837 119.300 0.048 0.000 2.632 260 C HA 0.393 4.853 4.460 -0.001 0.000 0.415 260 C C 2.130 177.173 174.990 0.089 0.000 1.332 260 C CA -0.337 58.726 59.018 0.076 0.000 1.874 260 C CB 0.149 27.940 27.740 0.085 0.000 2.596 260 C HN 1.049 nan 8.230 nan 0.000 0.590 261 R N 2.882 123.450 120.500 0.113 0.000 2.152 261 R HA -0.121 4.219 4.340 -0.001 0.000 0.232 261 R C 1.406 177.783 176.300 0.127 0.000 1.117 261 R CA 1.735 57.903 56.100 0.114 0.000 0.981 261 R CB -0.564 29.813 30.300 0.128 0.000 0.870 261 R HN 0.955 nan 8.270 nan 0.000 0.451 262 Y N 0.606 120.922 120.300 0.027 0.000 2.190 262 Y HA -0.149 4.400 4.550 -0.001 0.000 0.290 262 Y C 2.530 178.438 175.900 0.013 0.000 1.115 262 Y CA 1.421 59.531 58.100 0.017 0.000 1.107 262 Y CB -0.386 38.078 38.460 0.006 0.000 1.033 262 Y HN 0.147 nan 8.280 nan 0.000 0.502 263 C N 0.640 119.986 119.300 0.076 0.000 2.618 263 C HA 0.353 4.812 4.460 -0.001 0.000 0.264 263 C C 1.202 176.169 174.990 -0.038 0.000 1.334 263 C CA 0.040 59.042 59.018 -0.027 0.000 1.731 263 C CB -0.728 27.085 27.740 0.121 0.000 1.852 263 C HN 0.637 nan 8.230 nan 0.000 0.566 264 R N 0.287 120.781 120.500 -0.011 0.000 3.953 264 R HA -0.156 4.183 4.340 -0.001 0.000 0.340 264 R C -0.422 175.881 176.300 0.005 0.000 1.195 264 R CA 1.145 57.240 56.100 -0.007 0.000 0.929 264 R CB -2.243 28.036 30.300 -0.035 0.000 1.402 264 R HN 0.725 nan 8.270 nan 0.000 0.540 265 K N 0.247 120.657 120.400 0.017 0.000 2.123 265 K HA 0.480 4.800 4.320 -0.001 0.000 0.248 265 K C 0.885 177.498 176.600 0.020 0.000 0.969 265 K CA 0.041 56.340 56.287 0.019 0.000 0.882 265 K CB 1.023 33.537 32.500 0.023 0.000 1.080 265 K HN 0.135 nan 8.250 nan 0.000 0.441 266 G N 0.908 109.719 108.800 0.018 0.000 2.562 266 G HA2 -0.071 3.888 3.960 -0.001 0.000 0.233 266 G HA3 -0.071 3.888 3.960 -0.001 0.000 0.233 266 G C 0.416 175.318 174.900 0.003 0.000 1.266 266 G CA -0.246 44.861 45.100 0.011 0.000 0.852 266 G HN 0.620 nan 8.290 nan 0.000 0.581 267 M N 0.873 120.461 119.600 -0.020 0.000 2.618 267 M HA 0.037 4.517 4.480 -0.001 0.000 0.240 267 M C 1.681 177.969 176.300 -0.020 0.000 1.123 267 M CA 0.447 55.730 55.300 -0.027 0.000 1.060 267 M CB 0.159 32.717 32.600 -0.069 0.000 1.535 267 M HN 0.761 nan 8.290 nan 0.000 0.507 268 D N -0.401 119.994 120.400 -0.007 0.000 2.289 268 D HA -0.056 4.583 4.640 -0.001 0.000 0.207 268 D C 1.545 177.852 176.300 0.011 0.000 0.966 268 D CA 0.974 54.977 54.000 0.004 0.000 0.868 268 D CB -0.001 40.807 40.800 0.013 0.000 0.943 268 D HN 0.260 nan 8.370 nan 0.000 0.514 269 V N 0.611 120.534 119.914 0.014 0.000 2.788 269 V HA 0.046 4.165 4.120 -0.001 0.000 0.241 269 V C 1.549 177.657 176.094 0.023 0.000 1.083 269 V CA 0.065 62.377 62.300 0.020 0.000 1.103 269 V CB 0.353 32.189 31.823 0.021 0.000 0.800 269 V HN 0.378 nan 8.190 nan 0.000 0.476 270 C N 1.963 121.277 119.300 0.024 0.000 2.593 270 C HA 0.565 5.024 4.460 -0.001 0.000 0.409 270 C C 1.659 176.663 174.990 0.023 0.000 1.304 270 C CA 0.571 59.607 59.018 0.031 0.000 2.007 270 C CB -0.514 27.251 27.740 0.041 0.000 2.614 270 C HN 1.026 nan 8.230 nan 0.000 0.585 271 G N 4.257 113.070 108.800 0.022 0.000 2.179 271 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.220 271 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.220 271 G C 0.588 175.500 174.900 0.020 0.000 0.990 271 G CA 0.509 45.617 45.100 0.014 0.000 0.646 271 G HN 0.888 nan 8.290 nan 0.000 0.517 272 T N -0.710 113.859 114.554 0.025 0.000 3.023 272 T HA 0.404 4.754 4.350 -0.001 0.000 0.266 272 T C 0.969 175.696 174.700 0.044 0.000 1.093 272 T CA 1.429 63.547 62.100 0.028 0.000 1.129 272 T CB 0.339 69.223 68.868 0.026 0.000 0.899 272 T HN 0.810 nan 8.240 nan 0.000 0.491 273 S N 0.041 115.774 115.700 0.055 0.000 2.668 273 S HA 0.318 4.787 4.470 -0.001 0.000 0.277 273 S C -1.104 173.562 174.600 0.109 0.000 1.170 273 S CA -0.798 57.453 58.200 0.085 0.000 0.994 273 S CB 0.673 63.916 63.200 0.072 0.000 1.051 273 S HN 0.526 nan 8.310 nan 0.000 0.484 274 H N 3.019 122.119 119.070 0.049 0.000 3.094 274 H HA 0.064 4.619 4.556 -0.001 0.000 0.320 274 H C 1.079 176.397 175.328 -0.016 0.000 1.000 274 H CA 0.391 56.446 56.048 0.012 0.000 1.413 274 H CB 0.699 30.466 29.762 0.009 0.000 1.405 274 H HN 0.493 nan 8.280 nan 0.000 0.586 275 Q N 3.244 123.177 119.800 0.222 0.000 2.319 275 Q HA 0.018 4.357 4.340 -0.001 0.000 0.209 275 Q C 0.006 176.050 176.000 0.074 0.000 0.884 275 Q CA 0.661 56.526 55.803 0.104 0.000 0.938 275 Q CB 0.928 29.680 28.738 0.023 0.000 1.098 275 Q HN 0.771 nan 8.270 nan 0.000 0.517 276 Q N 0.451 120.363 119.800 0.188 0.000 2.563 276 Q HA 0.194 4.533 4.340 -0.001 0.000 0.367 276 Q C -0.873 174.888 176.000 -0.397 0.000 0.845 276 Q CA -0.144 55.621 55.803 -0.063 0.000 1.077 276 Q CB 1.110 29.797 28.738 -0.085 0.000 1.409 276 Q HN -0.019 nan 8.270 nan 0.000 0.396 277 T N 3.990 118.183 114.554 -0.601 0.000 2.822 277 T HA 0.041 4.390 4.350 -0.001 0.000 0.288 277 T C -2.088 172.090 174.700 -0.871 0.000 0.991 277 T CA -0.346 61.193 62.100 -0.935 0.000 1.176 277 T CB 0.169 68.591 68.868 -0.743 0.000 0.951 277 T HN 0.181 nan 8.240 nan 0.000 0.526 278 P HA 0.250 nan 4.420 nan 0.000 0.225 278 P C 0.169 176.898 177.300 -0.952 0.000 1.830 278 P CA -0.359 62.269 63.100 -0.787 0.000 1.051 278 P CB -0.104 31.161 31.700 -0.725 0.000 1.929 279 H N 1.185 119.940 119.070 -0.525 0.000 2.422 279 H HA -0.177 4.379 4.556 -0.001 0.000 0.298 279 H C 1.876 176.987 175.328 -0.362 0.000 1.098 279 H CA 1.948 57.766 56.048 -0.383 0.000 1.315 279 H CB -0.060 29.587 29.762 -0.193 0.000 1.382 279 H HN 0.411 nan 8.280 nan 0.000 0.523 280 D N 0.951 121.212 120.400 -0.233 0.000 2.228 280 D HA -0.195 4.445 4.640 -0.001 0.000 0.203 280 D C 1.658 177.765 176.300 -0.322 0.000 0.988 280 D CA 1.017 54.881 54.000 -0.227 0.000 0.864 280 D CB -0.273 40.404 40.800 -0.205 0.000 0.928 280 D HN 0.443 nan 8.370 nan 0.000 0.469 281 L N -1.016 119.902 121.223 -0.508 0.000 2.529 281 L HA 0.004 4.344 4.340 -0.001 0.000 0.223 281 L C 1.024 177.671 176.870 -0.372 0.000 1.113 281 L CA 0.172 54.681 54.840 -0.552 0.000 0.861 281 L CB 0.047 41.692 42.059 -0.690 0.000 1.012 281 L HN -0.048 nan 8.230 nan 0.000 0.461 282 Y N 0.018 120.054 120.300 -0.439 0.000 2.571 282 Y HA 0.075 4.624 4.550 -0.001 0.000 0.275 282 Y C 1.886 177.672 175.900 -0.189 0.000 1.179 282 Y CA -0.747 57.028 58.100 -0.542 0.000 1.242 282 Y CB -0.580 37.392 38.460 -0.813 0.000 1.126 282 Y HN 0.231 nan 8.280 nan 0.000 0.524 283 K N -0.798 119.593 120.400 -0.015 0.000 2.137 283 K HA -0.023 4.296 4.320 -0.001 0.000 0.202 283 K C 0.538 177.158 176.600 0.033 0.000 1.052 283 K CA 0.755 57.047 56.287 0.008 0.000 0.961 283 K CB 0.120 32.598 32.500 -0.037 0.000 0.741 283 K HN -0.089 nan 8.250 nan 0.000 0.452 284 N N 2.665 121.380 118.700 0.026 0.000 2.645 284 N HA -0.027 4.712 4.740 -0.001 0.000 0.233 284 N C 0.175 175.736 175.510 0.085 0.000 1.058 284 N CA -0.350 52.728 53.050 0.047 0.000 0.942 284 N CB 0.852 39.360 38.487 0.035 0.000 1.210 284 N HN 0.302 nan 8.380 nan 0.000 0.512 285 E N 1.334 121.581 120.200 0.079 0.000 2.516 285 E HA -0.130 4.220 4.350 -0.001 0.000 0.199 285 E C -0.063 176.575 176.600 0.063 0.000 1.069 285 E CA 0.751 57.197 56.400 0.077 0.000 0.876 285 E CB 0.238 29.971 29.700 0.054 0.000 0.843 285 E HN 0.425 nan 8.360 nan 0.000 0.530 286 E N 0.653 120.892 120.200 0.066 0.000 2.474 286 E HA 0.029 4.379 4.350 -0.001 0.000 0.194 286 E C -0.341 176.311 176.600 0.086 0.000 1.041 286 E CA 0.362 56.799 56.400 0.062 0.000 0.874 286 E CB 0.394 30.126 29.700 0.054 0.000 0.914 286 E HN 0.095 nan 8.360 nan 0.000 0.498 287 D N -0.040 120.430 120.400 0.118 0.000 3.220 287 D HA 0.146 4.786 4.640 -0.001 0.000 0.309 287 D C -2.713 173.715 176.300 0.213 0.000 1.276 287 D CA -1.641 52.462 54.000 0.171 0.000 0.736 287 D CB 0.380 41.320 40.800 0.233 0.000 1.304 287 D HN -0.099 nan 8.370 nan 0.000 0.582 288 P HA 0.304 nan 4.420 nan 0.000 0.274 288 P C -0.107 177.357 177.300 0.274 0.000 1.237 288 P CA -0.626 62.615 63.100 0.235 0.000 0.793 288 P CB 0.858 32.661 31.700 0.172 0.000 0.977 289 I N 2.396 123.142 120.570 0.293 0.000 2.308 289 I HA 0.049 4.218 4.170 -0.001 0.000 0.293 289 I C 1.745 177.917 176.117 0.093 0.000 1.078 289 I CA -0.034 61.390 61.300 0.207 0.000 1.292 289 I CB -0.397 37.576 38.000 -0.045 0.000 1.423 289 I HN 0.582 nan 8.210 nan 0.000 0.493 290 H N 8.080 127.196 119.070 0.077 0.000 2.319 290 H HA -0.264 4.292 4.556 -0.001 0.000 0.299 290 H C 1.818 177.171 175.328 0.042 0.000 1.092 290 H CA 2.565 58.637 56.048 0.040 0.000 1.302 290 H CB -0.188 29.617 29.762 0.070 0.000 1.373 290 H HN 0.587 nan 8.280 nan 0.000 0.497 291 F N -0.275 119.604 119.950 -0.119 0.000 2.216 291 F HA 0.060 4.586 4.527 -0.001 0.000 0.300 291 F C 2.453 178.297 175.800 0.074 0.000 1.085 291 F CA 1.011 58.922 58.000 -0.148 0.000 1.326 291 F CB -0.973 37.931 39.000 -0.161 0.000 1.027 291 F HN 0.231 nan 8.300 nan 0.000 0.497 292 A N 0.661 123.159 122.820 -0.536 0.000 1.930 292 A HA -0.102 4.218 4.320 -0.001 0.000 0.217 292 A C 2.347 179.907 177.584 -0.040 0.000 1.175 292 A CA 1.526 53.503 52.037 -0.101 0.000 0.627 292 A CB -0.720 18.172 19.000 -0.179 0.000 0.815 292 A HN 0.485 nan 8.150 nan 0.000 0.443 293 K N -0.347 119.919 120.400 -0.224 0.000 2.007 293 K HA -0.112 4.208 4.320 -0.001 0.000 0.206 293 K C 1.752 178.194 176.600 -0.264 0.000 1.047 293 K CA 1.639 57.684 56.287 -0.404 0.000 0.937 293 K CB -0.366 31.862 32.500 -0.452 0.000 0.718 293 K HN 0.554 nan 8.250 nan 0.000 0.438 294 I N -0.135 120.302 120.570 -0.220 0.000 2.454 294 I HA -0.135 4.034 4.170 -0.001 0.000 0.254 294 I C 2.123 178.135 176.117 -0.176 0.000 1.156 294 I CA 1.371 62.565 61.300 -0.177 0.000 1.433 294 I CB -0.644 37.251 38.000 -0.175 0.000 1.082 294 I HN -0.034 nan 8.210 nan 0.000 0.432 295 A N 0.882 123.609 122.820 -0.156 0.000 2.066 295 A HA 0.369 4.688 4.320 -0.001 0.000 0.218 295 A C 2.071 179.408 177.584 -0.412 0.000 1.157 295 A CA 0.914 52.767 52.037 -0.307 0.000 0.670 295 A CB -1.097 17.730 19.000 -0.288 0.000 0.804 295 A HN 0.898 nan 8.150 nan 0.000 0.453 296 G N -2.624 105.991 108.800 -0.309 0.000 2.165 296 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.226 296 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.226 296 G C 0.355 175.103 174.900 -0.253 0.000 1.035 296 G CA 0.397 45.330 45.100 -0.279 0.000 0.744 296 G HN 0.510 nan 8.290 nan 0.000 0.501 297 Y N -0.989 119.272 120.300 -0.064 0.000 2.457 297 Y HA 0.324 4.873 4.550 -0.001 0.000 0.292 297 Y C 1.432 177.345 175.900 0.022 0.000 1.125 297 Y CA 1.337 59.446 58.100 0.016 0.000 1.254 297 Y CB 0.166 38.674 38.460 0.080 0.000 1.012 297 Y HN 0.739 nan 8.280 nan 0.000 0.555 298 Y N 0.000 120.159 120.300 -0.235 0.000 2.660 298 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 298 Y CA 0.000 57.926 58.100 -0.290 0.000 1.940 298 Y CB 0.000 38.090 38.460 -0.616 0.000 1.050 298 Y HN 0.000 nan 8.280 nan 0.000 0.758