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 3p4k_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLAPVGSG AYGSVCAAFD TKTGHRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFGLXX XXXXXXXXXX ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLA QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSFESRDLL IDEWKSLTYD EVISFVPPPL 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.633 176.600 0.056 0.000 1.382 4 E CA 0.000 56.421 56.400 0.035 0.000 0.976 4 E CB 0.000 29.715 29.700 0.024 0.000 0.812 5 R N 2.227 122.776 120.500 0.082 0.000 2.484 5 R HA 0.303 4.646 4.340 0.004 0.000 0.293 5 R C -1.781 174.590 176.300 0.119 0.000 1.023 5 R CA -0.782 55.403 56.100 0.141 0.000 1.037 5 R CB 0.225 30.623 30.300 0.164 0.000 0.951 5 R HN -0.086 nan 8.270 nan 0.000 0.418 6 P HA 0.133 nan 4.420 nan 0.000 0.277 6 P C -0.840 176.477 177.300 0.028 0.000 1.276 6 P CA -0.412 62.658 63.100 -0.051 0.000 0.788 6 P CB 0.589 32.114 31.700 -0.292 0.000 1.114 7 T N 0.908 115.441 114.554 -0.036 0.000 2.832 7 T HA 0.365 4.718 4.350 0.004 0.000 0.296 7 T C -0.179 174.507 174.700 -0.023 0.000 0.968 7 T CA 0.236 62.370 62.100 0.058 0.000 1.107 7 T CB -0.360 68.530 68.868 0.038 0.000 0.916 7 T HN 0.064 nan 8.240 nan 0.000 0.517 8 F N 2.548 122.514 119.950 0.027 0.000 2.440 8 F HA 0.594 5.123 4.527 0.003 0.000 0.328 8 F C -0.018 175.865 175.800 0.138 0.000 1.070 8 F CA -1.058 56.955 58.000 0.021 0.000 1.011 8 F CB 1.135 40.114 39.000 -0.034 0.000 1.226 8 F HN 0.570 nan 8.300 nan 0.000 0.491 9 Y N -0.463 119.931 120.300 0.155 0.000 2.492 9 Y HA 0.771 5.323 4.550 0.003 0.000 0.346 9 Y C -1.264 174.731 175.900 0.157 0.000 0.997 9 Y CA -1.929 56.245 58.100 0.123 0.000 1.025 9 Y CB 1.201 39.700 38.460 0.064 0.000 1.263 9 Y HN 0.619 nan 8.280 nan 0.000 0.454 10 R N 3.075 123.662 120.500 0.145 0.000 2.532 10 R HA 0.662 5.005 4.340 0.004 0.000 0.295 10 R C -1.371 175.013 176.300 0.140 0.000 0.968 10 R CA -0.948 55.204 56.100 0.088 0.000 0.916 10 R CB 1.999 32.365 30.300 0.109 0.000 1.124 10 R HN 0.908 nan 8.270 nan 0.000 0.463 11 Q N 0.987 120.870 119.800 0.138 0.000 2.320 11 Q HA 0.242 4.585 4.340 0.004 0.000 0.272 11 Q C -1.546 174.570 176.000 0.193 0.000 1.023 11 Q CA -0.930 54.974 55.803 0.169 0.000 0.855 11 Q CB 2.314 31.166 28.738 0.190 0.000 1.367 11 Q HN 0.765 nan 8.270 nan 0.000 0.406 12 E N 4.986 125.282 120.200 0.159 0.000 2.167 12 E HA 0.378 4.731 4.350 0.004 0.000 0.284 12 E C -0.820 175.868 176.600 0.146 0.000 1.016 12 E CA -0.700 55.802 56.400 0.170 0.000 0.817 12 E CB 0.792 30.564 29.700 0.120 0.000 1.080 12 E HN 0.571 nan 8.360 nan 0.000 0.397 13 L N 2.308 123.639 121.223 0.180 0.000 2.422 13 L HA 0.488 4.831 4.340 0.004 0.000 0.264 13 L C -0.472 176.470 176.870 0.119 0.000 0.984 13 L CA -0.855 54.039 54.840 0.090 0.000 0.819 13 L CB 1.170 43.224 42.059 -0.008 0.000 1.330 13 L HN 0.825 nan 8.230 nan 0.000 0.410 14 N N 1.666 120.411 118.700 0.075 0.000 2.714 14 N HA -0.234 4.508 4.740 0.004 0.000 0.252 14 N C -0.446 175.120 175.510 0.094 0.000 1.014 14 N CA 0.896 53.992 53.050 0.076 0.000 0.735 14 N CB -0.636 37.894 38.487 0.071 0.000 0.924 14 N HN 0.753 nan 8.380 nan 0.000 0.540 15 K N -2.172 118.280 120.400 0.088 0.000 2.960 15 K HA -0.223 4.099 4.320 0.004 0.000 0.259 15 K C -0.074 176.579 176.600 0.088 0.000 1.025 15 K CA 1.727 58.061 56.287 0.077 0.000 0.756 15 K CB -1.699 30.829 32.500 0.048 0.000 1.221 15 K HN 0.681 nan 8.250 nan 0.000 0.483 16 T N -2.323 112.323 114.554 0.153 0.000 2.824 16 T HA 0.644 4.997 4.350 0.004 0.000 0.282 16 T C 0.119 174.940 174.700 0.202 0.000 0.993 16 T CA -1.189 60.989 62.100 0.130 0.000 0.967 16 T CB 1.314 70.253 68.868 0.118 0.000 0.960 16 T HN 0.031 nan 8.240 nan 0.000 0.441 17 I N 2.974 123.593 120.570 0.083 0.000 2.471 17 I HA 0.224 4.397 4.170 0.004 0.000 0.286 17 I C -0.579 175.597 176.117 0.099 0.000 1.079 17 I CA -0.639 60.741 61.300 0.134 0.000 1.398 17 I CB -0.043 38.002 38.000 0.075 0.000 1.403 17 I HN 0.758 nan 8.210 nan 0.000 0.530 18 W N 5.140 126.504 121.300 0.106 0.000 2.417 18 W HA 0.442 5.103 4.660 0.002 0.000 0.315 18 W C 0.339 176.891 176.519 0.055 0.000 1.045 18 W CA -0.566 56.874 57.345 0.158 0.000 1.221 18 W CB 1.018 30.540 29.460 0.104 0.000 1.309 18 W HN 0.446 nan 8.180 nan 0.000 0.453 19 E N 3.497 123.837 120.200 0.232 0.000 2.207 19 E HA 0.478 4.830 4.350 0.004 0.000 0.250 19 E C -1.275 175.372 176.600 0.078 0.000 0.890 19 E CA -0.559 55.910 56.400 0.115 0.000 0.749 19 E CB 0.969 30.753 29.700 0.140 0.000 1.193 19 E HN 0.344 nan 8.360 nan 0.000 0.423 20 V N 1.481 121.342 119.914 -0.088 0.000 3.001 20 V HA 0.745 4.867 4.120 0.004 0.000 0.314 20 V C -2.796 172.917 176.094 -0.636 0.000 1.099 20 V CA -2.844 59.250 62.300 -0.342 0.000 0.989 20 V CB 1.703 33.422 31.823 -0.174 0.000 1.040 20 V HN 0.492 nan 8.190 nan 0.000 0.434 21 P HA 0.145 nan 4.420 nan 0.000 0.267 21 P C 0.597 177.741 177.300 -0.261 0.000 1.200 21 P CA 0.229 62.747 63.100 -0.971 0.000 0.772 21 P CB 0.360 31.474 31.700 -0.977 0.000 0.855 22 E N 3.931 124.065 120.200 -0.109 0.000 2.338 22 E HA -0.230 4.123 4.350 0.004 0.000 0.197 22 E C 1.481 178.024 176.600 -0.094 0.000 1.007 22 E CA 0.490 56.925 56.400 0.059 0.000 0.849 22 E CB -0.449 29.233 29.700 -0.031 0.000 0.774 22 E HN 0.402 nan 8.360 nan 0.000 0.506 23 R N 0.557 120.883 120.500 -0.290 0.000 2.159 23 R HA -0.149 4.194 4.340 0.004 0.000 0.237 23 R C -0.093 175.935 176.300 -0.454 0.000 1.131 23 R CA 0.884 56.726 56.100 -0.429 0.000 0.982 23 R CB -0.645 29.287 30.300 -0.614 0.000 0.868 23 R HN 0.162 nan 8.270 nan 0.000 0.453 24 Y N 2.043 122.336 120.300 -0.011 0.000 2.383 24 Y HA 0.333 4.885 4.550 0.004 0.000 0.344 24 Y C 0.164 176.167 175.900 0.171 0.000 0.986 24 Y CA -0.707 57.426 58.100 0.055 0.000 1.175 24 Y CB 1.027 39.511 38.460 0.041 0.000 1.152 24 Y HN 0.004 nan 8.280 nan 0.000 0.511 25 Q N 1.984 121.963 119.800 0.298 0.000 2.387 25 Q HA 0.341 4.684 4.340 0.004 0.000 0.273 25 Q C -0.300 175.840 176.000 0.233 0.000 1.089 25 Q CA -0.897 55.057 55.803 0.252 0.000 0.824 25 Q CB 1.926 30.784 28.738 0.200 0.000 1.367 25 Q HN 0.718 nan 8.270 nan 0.000 0.443 26 N N 0.288 119.084 118.700 0.160 0.000 2.756 26 N HA -0.180 4.563 4.740 0.004 0.000 0.248 26 N C -0.930 174.627 175.510 0.077 0.000 1.062 26 N CA 0.348 53.458 53.050 0.101 0.000 0.696 26 N CB -1.507 37.026 38.487 0.077 0.000 0.946 26 N HN 0.406 nan 8.380 nan 0.000 0.548 27 L N 0.445 121.703 121.223 0.058 0.000 2.513 27 L HA 0.336 4.679 4.340 0.004 0.000 0.272 27 L C 0.973 177.771 176.870 -0.120 0.000 1.187 27 L CA 0.698 55.499 54.840 -0.065 0.000 0.895 27 L CB 0.513 42.473 42.059 -0.166 0.000 1.147 27 L HN 0.392 nan 8.230 nan 0.000 0.483 28 A N 5.728 128.465 122.820 -0.138 0.000 2.414 28 A HA 0.734 5.057 4.320 0.004 0.000 0.286 28 A C -2.577 174.918 177.584 -0.148 0.000 1.073 28 A CA -1.537 50.429 52.037 -0.118 0.000 0.727 28 A CB 0.890 19.860 19.000 -0.050 0.000 1.215 28 A HN 0.460 nan 8.150 nan 0.000 0.430 29 P HA 0.051 nan 4.420 nan 0.000 0.266 29 P C 0.349 177.612 177.300 -0.062 0.000 1.186 29 P CA 0.489 63.513 63.100 -0.126 0.000 0.767 29 P CB 0.807 32.459 31.700 -0.080 0.000 0.820 30 V N 1.531 121.424 119.914 -0.036 0.000 3.265 30 V HA 0.574 4.697 4.120 0.004 0.000 0.346 30 V C 0.166 176.261 176.094 0.003 0.000 1.447 30 V CA 0.948 63.242 62.300 -0.010 0.000 1.179 30 V CB -0.150 31.671 31.823 -0.003 0.000 1.103 30 V HN 0.867 nan 8.190 nan 0.000 0.530 31 G N 0.282 109.085 108.800 0.004 0.000 2.260 31 G HA2 0.182 4.145 3.960 0.004 0.000 0.250 31 G HA3 0.182 4.145 3.960 0.004 0.000 0.250 31 G C -0.029 174.864 174.900 -0.011 0.000 1.340 31 G CA 0.474 45.576 45.100 0.002 0.000 1.056 31 G HN 0.504 nan 8.290 nan 0.000 0.471 32 S N -2.519 113.137 115.700 -0.073 0.000 3.792 32 S HA 0.615 5.087 4.470 0.004 0.000 0.229 32 S C 0.870 175.452 174.600 -0.029 0.000 1.118 32 S CA 1.633 59.794 58.200 -0.064 0.000 0.877 32 S CB 0.305 63.428 63.200 -0.129 0.000 1.077 32 S HN 2.180 nan 8.310 nan 0.000 0.546 33 G N 0.377 109.099 108.800 -0.129 0.000 2.795 33 G HA2 0.535 4.498 3.960 0.004 0.000 0.127 33 G HA3 0.535 4.498 3.960 0.004 0.000 0.127 33 G C 0.545 175.468 174.900 0.038 0.000 1.203 33 G CA 0.476 45.612 45.100 0.060 0.000 1.145 33 G HN 0.506 nan 8.290 nan 0.000 0.580 34 A N -0.639 122.354 122.820 0.287 0.000 1.975 34 A HA 0.275 4.597 4.320 0.004 0.000 0.215 34 A C 2.011 179.733 177.584 0.230 0.000 1.170 34 A CA 1.857 54.026 52.037 0.220 0.000 0.656 34 A CB -0.786 18.320 19.000 0.177 0.000 0.821 34 A HN 0.874 nan 8.150 nan 0.000 0.449 35 Y N -2.242 118.031 120.300 -0.045 0.000 2.365 35 Y HA 0.465 5.018 4.550 0.005 0.000 0.293 35 Y C 1.053 176.896 175.900 -0.095 0.000 1.119 35 Y CA -0.191 57.867 58.100 -0.069 0.000 1.203 35 Y CB -0.233 38.186 38.460 -0.068 0.000 1.026 35 Y HN 0.368 nan 8.280 nan 0.000 0.549 36 G N -0.054 108.428 108.800 -0.529 0.000 2.320 36 G HA2 0.302 4.265 3.960 0.004 0.000 0.297 36 G HA3 0.302 4.265 3.960 0.004 0.000 0.297 36 G C -1.627 173.015 174.900 -0.429 0.000 1.344 36 G CA -0.691 44.161 45.100 -0.413 0.000 0.851 36 G HN 0.162 nan 8.290 nan 0.000 0.567 37 S N -1.274 114.297 115.700 -0.215 0.000 2.585 37 S HA 0.724 5.197 4.470 0.004 0.000 0.277 37 S C 0.063 174.754 174.600 0.152 0.000 1.241 37 S CA -0.268 57.928 58.200 -0.007 0.000 1.041 37 S CB 1.827 65.153 63.200 0.209 0.000 0.987 37 S HN 1.884 nan 8.310 nan 0.000 0.512 38 V N 0.828 120.832 119.914 0.151 0.000 2.735 38 V HA 0.703 4.825 4.120 0.004 0.000 0.310 38 V C -0.898 175.224 176.094 0.047 0.000 1.061 38 V CA -0.568 61.837 62.300 0.176 0.000 0.913 38 V CB 0.986 32.846 31.823 0.063 0.000 1.005 38 V HN 1.071 nan 8.190 nan 0.000 0.428 39 C N 5.217 124.474 119.300 -0.072 0.000 2.493 39 C HA 0.903 5.365 4.460 0.004 0.000 0.326 39 C C 0.763 175.700 174.990 -0.088 0.000 1.200 39 C CA -0.280 58.601 59.018 -0.228 0.000 1.739 39 C CB 1.114 28.516 27.740 -0.564 0.000 2.300 39 C HN 1.236 nan 8.230 nan 0.000 0.500 40 A N 1.910 124.696 122.820 -0.057 0.000 2.354 40 A HA 0.813 5.136 4.320 0.004 0.000 0.269 40 A C 0.018 177.613 177.584 0.017 0.000 1.109 40 A CA 0.132 52.173 52.037 0.006 0.000 0.800 40 A CB 0.335 19.349 19.000 0.024 0.000 1.045 40 A HN 1.502 nan 8.150 nan 0.000 0.489 41 A N 0.858 123.729 122.820 0.085 0.000 2.593 41 A HA 0.699 5.022 4.320 0.004 0.000 0.290 41 A C -1.316 176.417 177.584 0.250 0.000 1.126 41 A CA -0.482 51.647 52.037 0.153 0.000 0.695 41 A CB 0.842 19.935 19.000 0.155 0.000 1.290 41 A HN 1.443 nan 8.150 nan 0.000 0.414 42 F N 1.461 121.493 119.950 0.136 0.000 2.388 42 F HA 0.503 5.032 4.527 0.004 0.000 0.358 42 F C -0.223 175.674 175.800 0.162 0.000 1.122 42 F CA -0.740 57.338 58.000 0.130 0.000 1.056 42 F CB 1.134 40.179 39.000 0.074 0.000 1.155 42 F HN 0.528 nan 8.300 nan 0.000 0.461 43 D N 4.285 124.433 120.400 -0.420 0.000 2.393 43 D HA 0.061 4.703 4.640 0.004 0.000 0.232 43 D C 1.300 177.113 176.300 -0.811 0.000 1.192 43 D CA 0.130 53.897 54.000 -0.389 0.000 0.882 43 D CB 1.073 41.818 40.800 -0.092 0.000 1.038 43 D HN 0.692 nan 8.370 nan 0.000 0.499 44 T N 1.027 115.246 114.554 -0.558 0.000 3.007 44 T HA -0.153 4.200 4.350 0.004 0.000 0.270 44 T C 1.572 176.113 174.700 -0.265 0.000 1.107 44 T CA 0.785 62.685 62.100 -0.335 0.000 1.118 44 T CB 0.016 68.846 68.868 -0.063 0.000 0.889 44 T HN 0.373 nan 8.240 nan 0.000 0.506 45 K N 1.282 121.506 120.400 -0.293 0.000 2.116 45 K HA -0.063 4.259 4.320 0.004 0.000 0.203 45 K C 2.275 178.764 176.600 -0.186 0.000 1.052 45 K CA 1.606 57.771 56.287 -0.204 0.000 0.952 45 K CB -0.101 32.285 32.500 -0.191 0.000 0.729 45 K HN 0.585 nan 8.250 nan 0.000 0.446 46 T N -4.655 109.755 114.554 -0.239 0.000 2.990 46 T HA 0.234 4.586 4.350 0.004 0.000 0.249 46 T C 1.231 175.669 174.700 -0.436 0.000 1.039 46 T CA 0.575 62.525 62.100 -0.251 0.000 1.036 46 T CB 0.732 69.532 68.868 -0.112 0.000 0.994 46 T HN 0.306 nan 8.240 nan 0.000 0.489 47 G N 0.889 109.421 108.800 -0.446 0.000 2.157 47 G HA2 -0.193 3.769 3.960 0.004 0.000 0.248 47 G HA3 -0.193 3.769 3.960 0.004 0.000 0.248 47 G C -0.112 174.648 174.900 -0.232 0.000 0.979 47 G CA 0.170 45.072 45.100 -0.330 0.000 0.650 47 G HN 0.802 nan 8.290 nan 0.000 0.529 48 H N -0.318 118.655 119.070 -0.162 0.000 2.595 48 H HA 0.666 5.224 4.556 0.004 0.000 0.346 48 H C 0.661 175.990 175.328 0.000 0.000 1.181 48 H CA -1.002 55.054 56.048 0.014 0.000 1.242 48 H CB 0.884 30.723 29.762 0.129 0.000 1.652 48 H HN 0.115 nan 8.280 nan 0.000 0.548 49 R N 1.219 121.900 120.500 0.302 0.000 2.410 49 R HA 0.357 4.700 4.340 0.004 0.000 0.288 49 R C -0.708 175.722 176.300 0.217 0.000 1.051 49 R CA -0.548 55.701 56.100 0.249 0.000 1.021 49 R CB 1.185 31.621 30.300 0.227 0.000 1.032 49 R HN 0.407 nan 8.270 nan 0.000 0.481 50 V N -1.784 118.237 119.914 0.177 0.000 3.130 50 V HA 0.872 4.994 4.120 0.004 0.000 0.310 50 V C -0.858 175.291 176.094 0.092 0.000 1.158 50 V CA -1.228 61.159 62.300 0.146 0.000 1.029 50 V CB 2.022 33.929 31.823 0.140 0.000 1.057 50 V HN 0.829 nan 8.190 nan 0.000 0.436 51 A N 1.515 124.374 122.820 0.065 0.000 2.304 51 A HA 0.857 5.179 4.320 0.004 0.000 0.323 51 A C -0.632 176.965 177.584 0.023 0.000 1.195 51 A CA -0.669 51.395 52.037 0.046 0.000 0.826 51 A CB 1.394 20.426 19.000 0.055 0.000 1.184 51 A HN 1.406 nan 8.150 nan 0.000 0.496 52 V N 3.298 123.238 119.914 0.044 0.000 2.357 52 V HA 0.373 4.495 4.120 0.004 0.000 0.284 52 V C 0.146 176.381 176.094 0.236 0.000 1.018 52 V CA -0.609 61.751 62.300 0.100 0.000 0.841 52 V CB 1.399 33.303 31.823 0.135 0.000 0.991 52 V HN 0.868 nan 8.190 nan 0.000 0.437 53 K N 4.480 124.952 120.400 0.121 0.000 2.265 53 K HA 0.404 4.727 4.320 0.004 0.000 0.267 53 K C -0.447 176.072 176.600 -0.136 0.000 0.994 53 K CA -0.684 55.634 56.287 0.051 0.000 0.860 53 K CB 1.138 33.618 32.500 -0.034 0.000 1.099 53 K HN 0.578 nan 8.250 nan 0.000 0.448 54 K N 5.251 125.450 120.400 -0.335 0.000 2.262 54 K HA 0.151 4.474 4.320 0.004 0.000 0.282 54 K C -0.500 175.745 176.600 -0.592 0.000 1.066 54 K CA -0.752 55.028 56.287 -0.844 0.000 0.901 54 K CB 0.561 32.222 32.500 -1.398 0.000 1.089 54 K HN 0.389 nan 8.250 nan 0.000 0.476 55 L N 3.646 124.540 121.223 -0.548 0.000 2.462 55 L HA 0.012 4.355 4.340 0.004 0.000 0.272 55 L C 0.251 176.886 176.870 -0.391 0.000 1.166 55 L CA 0.604 55.208 54.840 -0.392 0.000 0.880 55 L CB 0.855 42.702 42.059 -0.353 0.000 1.142 55 L HN 0.596 nan 8.230 nan 0.000 0.473 56 S N 4.524 120.049 115.700 -0.291 0.000 2.481 56 S HA 0.374 4.847 4.470 0.004 0.000 0.276 56 S C 0.499 174.966 174.600 -0.222 0.000 1.247 56 S CA -0.790 57.265 58.200 -0.242 0.000 1.053 56 S CB 0.208 63.304 63.200 -0.173 0.000 0.925 56 S HN 0.582 nan 8.310 nan 0.000 0.491 57 R N 0.939 121.291 120.500 -0.246 0.000 3.251 57 R HA -0.106 4.236 4.340 0.004 0.000 0.249 57 R C -1.862 174.262 176.300 -0.292 0.000 0.949 57 R CA 0.591 56.549 56.100 -0.235 0.000 0.645 57 R CB -1.823 28.354 30.300 -0.205 0.000 1.065 57 R HN 0.640 nan 8.270 nan 0.000 0.452 58 P HA -0.158 nan 4.420 nan 0.000 0.221 58 P C 0.292 177.097 177.300 -0.826 0.000 1.145 58 P CA 1.405 64.037 63.100 -0.779 0.000 0.795 58 P CB 0.098 31.008 31.700 -1.318 0.000 0.775 59 F N -0.738 119.157 119.950 -0.093 0.000 2.841 59 F HA 0.348 4.877 4.527 0.004 0.000 0.358 59 F C 2.027 177.781 175.800 -0.077 0.000 1.261 59 F CA -0.799 57.162 58.000 -0.064 0.000 1.233 59 F CB -0.417 38.516 39.000 -0.112 0.000 1.008 59 F HN -0.138 nan 8.300 nan 0.000 0.507 60 Q N 0.928 120.711 119.800 -0.029 0.000 2.096 60 Q HA -0.003 4.339 4.340 0.004 0.000 0.197 60 Q C 0.626 176.580 176.000 -0.077 0.000 0.964 60 Q CA 1.344 57.065 55.803 -0.136 0.000 0.838 60 Q CB 0.442 28.949 28.738 -0.385 0.000 0.906 60 Q HN 0.453 nan 8.270 nan 0.000 0.444 61 S N -2.009 113.677 115.700 -0.023 0.000 2.704 61 S HA 0.352 4.824 4.470 0.004 0.000 0.296 61 S C 0.961 175.641 174.600 0.132 0.000 1.138 61 S CA -0.780 57.458 58.200 0.062 0.000 0.875 61 S CB 0.318 63.570 63.200 0.085 0.000 1.151 61 S HN 0.254 nan 8.310 nan 0.000 0.500 62 I N 0.401 121.047 120.570 0.127 0.000 2.194 62 I HA -0.193 3.979 4.170 0.004 0.000 0.246 62 I C 1.904 178.029 176.117 0.015 0.000 1.093 62 I CA 1.460 62.839 61.300 0.131 0.000 1.355 62 I CB -0.488 37.606 38.000 0.156 0.000 1.046 62 I HN 0.544 nan 8.210 nan 0.000 0.413 63 I N -0.023 120.575 120.570 0.046 0.000 2.226 63 I HA -0.286 3.887 4.170 0.004 0.000 0.245 63 I C 2.429 178.478 176.117 -0.113 0.000 1.100 63 I CA 1.807 63.081 61.300 -0.044 0.000 1.374 63 I CB -0.666 37.322 38.000 -0.019 0.000 1.057 63 I HN 0.171 nan 8.210 nan 0.000 0.413 64 H N -0.198 118.820 119.070 -0.087 0.000 2.363 64 H HA 0.078 4.636 4.556 0.004 0.000 0.301 64 H C 2.235 177.498 175.328 -0.109 0.000 1.074 64 H CA 1.311 57.298 56.048 -0.102 0.000 1.354 64 H CB -0.448 29.257 29.762 -0.095 0.000 1.397 64 H HN 0.296 nan 8.280 nan 0.000 0.516 65 A N 0.876 123.758 122.820 0.103 0.000 1.933 65 A HA -0.202 4.120 4.320 0.004 0.000 0.218 65 A C 2.173 179.755 177.584 -0.003 0.000 1.175 65 A CA 1.798 53.967 52.037 0.220 0.000 0.628 65 A CB -0.403 18.861 19.000 0.440 0.000 0.814 65 A HN 0.386 nan 8.150 nan 0.000 0.444 66 K N -0.384 119.757 120.400 -0.433 0.000 2.097 66 K HA -0.146 4.177 4.320 0.004 0.000 0.205 66 K C 2.281 178.691 176.600 -0.318 0.000 1.050 66 K CA 1.362 57.141 56.287 -0.848 0.000 0.938 66 K CB -0.170 31.601 32.500 -1.214 0.000 0.718 66 K HN 0.425 nan 8.250 nan 0.000 0.442 67 R N 0.061 120.431 120.500 -0.217 0.000 2.081 67 R HA -0.096 4.247 4.340 0.004 0.000 0.235 67 R C 1.851 178.098 176.300 -0.087 0.000 1.131 67 R CA 2.153 58.168 56.100 -0.141 0.000 0.960 67 R CB -0.436 29.744 30.300 -0.199 0.000 0.856 67 R HN 0.139 nan 8.270 nan 0.000 0.436 68 T N 0.029 114.538 114.554 -0.074 0.000 2.708 68 T HA -0.205 4.147 4.350 0.004 0.000 0.266 68 T C 1.330 176.051 174.700 0.035 0.000 1.037 68 T CA 1.611 63.676 62.100 -0.058 0.000 1.146 68 T CB -0.491 68.296 68.868 -0.136 0.000 0.865 68 T HN 0.390 nan 8.240 nan 0.000 0.435 69 Y N 2.159 122.450 120.300 -0.014 0.000 2.181 69 Y HA -0.123 4.430 4.550 0.004 0.000 0.288 69 Y C 2.675 178.474 175.900 -0.169 0.000 1.146 69 Y CA 1.535 59.622 58.100 -0.021 0.000 1.164 69 Y CB -0.258 38.244 38.460 0.069 0.000 0.982 69 Y HN -0.020 nan 8.280 nan 0.000 0.515 70 R N 0.515 120.908 120.500 -0.179 0.000 2.080 70 R HA -0.259 4.084 4.340 0.004 0.000 0.236 70 R C 2.375 178.614 176.300 -0.103 0.000 1.137 70 R CA 2.168 58.199 56.100 -0.114 0.000 0.943 70 R CB -0.520 29.864 30.300 0.140 0.000 0.846 70 R HN 0.581 nan 8.270 nan 0.000 0.431 71 E N 0.025 120.171 120.200 -0.090 0.000 2.077 71 E HA -0.218 4.135 4.350 0.004 0.000 0.193 71 E C 2.013 178.541 176.600 -0.121 0.000 0.989 71 E CA 1.182 57.527 56.400 -0.092 0.000 0.800 71 E CB -0.089 29.568 29.700 -0.072 0.000 0.746 71 E HN 0.279 nan 8.360 nan 0.000 0.452 72 L N 1.265 122.403 121.223 -0.141 0.000 2.046 72 L HA -0.144 4.198 4.340 0.004 0.000 0.208 72 L C 2.290 179.067 176.870 -0.155 0.000 1.077 72 L CA 1.627 56.390 54.840 -0.129 0.000 0.747 72 L CB -0.454 41.557 42.059 -0.079 0.000 0.896 72 L HN 0.045 nan 8.230 nan 0.000 0.432 73 R N -0.552 119.770 120.500 -0.296 0.000 2.083 73 R HA -0.158 4.184 4.340 0.004 0.000 0.237 73 R C 2.213 178.513 176.300 -0.000 0.000 1.137 73 R CA 1.814 57.797 56.100 -0.196 0.000 0.951 73 R CB -1.325 28.717 30.300 -0.430 0.000 0.851 73 R HN 0.408 nan 8.270 nan 0.000 0.434 74 L N 1.082 122.275 121.223 -0.050 0.000 1.994 74 L HA -0.120 4.222 4.340 0.004 0.000 0.208 74 L C 2.237 178.966 176.870 -0.235 0.000 1.071 74 L CA 1.633 56.343 54.840 -0.217 0.000 0.745 74 L CB -0.597 41.318 42.059 -0.240 0.000 0.892 74 L HN 0.081 nan 8.230 nan 0.000 0.431 75 L N -0.541 120.581 121.223 -0.168 0.000 2.079 75 L HA -0.237 4.105 4.340 0.004 0.000 0.210 75 L C 2.653 179.516 176.870 -0.012 0.000 1.081 75 L CA 1.565 56.340 54.840 -0.109 0.000 0.752 75 L CB -0.664 41.346 42.059 -0.082 0.000 0.896 75 L HN 0.309 nan 8.230 nan 0.000 0.433 76 K N -1.200 119.221 120.400 0.035 0.000 2.097 76 K HA -0.206 4.116 4.320 0.004 0.000 0.206 76 K C 2.162 178.832 176.600 0.118 0.000 1.049 76 K CA 1.062 57.431 56.287 0.138 0.000 0.933 76 K CB -0.234 32.365 32.500 0.166 0.000 0.717 76 K HN 0.385 nan 8.250 nan 0.000 0.442 77 H N -0.214 118.833 119.070 -0.038 0.000 2.395 77 H HA 0.032 4.591 4.556 0.004 0.000 0.299 77 H C 0.214 175.538 175.328 -0.007 0.000 1.070 77 H CA 0.570 56.581 56.048 -0.062 0.000 1.356 77 H CB 0.335 29.930 29.762 -0.280 0.000 1.401 77 H HN 0.012 nan 8.280 nan 0.000 0.524 78 M N 2.225 121.838 119.600 0.022 0.000 2.350 78 M HA 0.072 4.555 4.480 0.004 0.000 0.338 78 M C -0.393 175.954 176.300 0.079 0.000 1.559 78 M CA 0.747 56.119 55.300 0.119 0.000 1.217 78 M CB 0.044 32.667 32.600 0.038 0.000 1.808 78 M HN 0.024 nan 8.290 nan 0.000 0.458 79 K N 2.988 123.434 120.400 0.077 0.000 2.646 79 K HA 0.398 4.720 4.320 0.004 0.000 0.210 79 K C -1.151 175.311 176.600 -0.229 0.000 1.020 79 K CA -0.357 55.906 56.287 -0.040 0.000 1.040 79 K CB 1.218 33.710 32.500 -0.014 0.000 1.253 79 K HN 0.614 nan 8.250 nan 0.000 0.532 80 H N -0.281 118.559 119.070 -0.383 0.000 3.085 80 H HA 0.107 4.666 4.556 0.004 0.000 0.356 80 H C 0.232 175.409 175.328 -0.252 0.000 1.178 80 H CA -0.450 55.288 56.048 -0.516 0.000 1.214 80 H CB 1.454 30.594 29.762 -1.036 0.000 1.881 80 H HN 0.384 nan 8.280 nan 0.000 0.538 81 E N 2.054 121.989 120.200 -0.442 0.000 2.171 81 E HA -0.204 4.148 4.350 0.004 0.000 0.197 81 E C 0.210 176.786 176.600 -0.040 0.000 0.997 81 E CA 1.572 57.849 56.400 -0.206 0.000 0.810 81 E CB 0.011 29.565 29.700 -0.244 0.000 0.738 81 E HN 0.561 nan 8.360 nan 0.000 0.467 82 N N -0.227 118.578 118.700 0.176 0.000 2.238 82 N HA 0.103 4.845 4.740 0.004 0.000 0.222 82 N C -1.321 174.225 175.510 0.061 0.000 1.133 82 N CA -0.217 52.890 53.050 0.094 0.000 0.854 82 N CB 1.304 39.820 38.487 0.047 0.000 1.041 82 N HN -0.159 nan 8.380 nan 0.000 0.510 83 V N 1.620 121.591 119.914 0.094 0.000 2.686 83 V HA 0.358 4.480 4.120 0.004 0.000 0.306 83 V C -0.313 175.856 176.094 0.125 0.000 1.065 83 V CA -1.292 61.075 62.300 0.111 0.000 0.894 83 V CB 1.536 33.445 31.823 0.144 0.000 1.004 83 V HN 0.046 nan 8.190 nan 0.000 0.424 84 I N 2.510 123.176 120.570 0.160 0.000 2.710 84 I HA 0.601 4.773 4.170 0.004 0.000 0.286 84 I C 0.896 177.082 176.117 0.115 0.000 1.181 84 I CA 0.711 62.092 61.300 0.135 0.000 1.430 84 I CB -0.338 37.749 38.000 0.146 0.000 1.367 84 I HN 0.648 nan 8.210 nan 0.000 0.577 85 G N 5.128 113.978 108.800 0.084 0.000 2.644 85 G HA2 0.628 4.590 3.960 0.004 0.000 0.307 85 G HA3 0.628 4.590 3.960 0.004 0.000 0.307 85 G C -1.225 173.704 174.900 0.049 0.000 1.250 85 G CA -1.100 44.038 45.100 0.063 0.000 0.996 85 G HN 0.711 nan 8.290 nan 0.000 0.489 86 L N 1.446 122.715 121.223 0.077 0.000 2.260 86 L HA 0.310 4.652 4.340 0.004 0.000 0.289 86 L C 1.001 177.959 176.870 0.147 0.000 1.057 86 L CA -0.551 54.325 54.840 0.060 0.000 0.811 86 L CB 1.164 43.266 42.059 0.073 0.000 1.184 86 L HN 0.511 nan 8.230 nan 0.000 0.429 87 L N 2.780 124.033 121.223 0.049 0.000 2.162 87 L HA 0.118 4.460 4.340 0.004 0.000 0.205 87 L C 0.118 177.141 176.870 0.255 0.000 1.086 87 L CA 0.768 55.676 54.840 0.113 0.000 0.778 87 L CB -0.047 41.996 42.059 -0.026 0.000 0.928 87 L HN 0.623 nan 8.230 nan 0.000 0.446 88 D N -1.866 118.516 120.400 -0.030 0.000 2.663 88 D HA 0.404 5.046 4.640 0.004 0.000 0.233 88 D C -1.617 174.377 176.300 -0.511 0.000 1.240 88 D CA -0.186 53.687 54.000 -0.211 0.000 0.774 88 D CB 2.822 43.757 40.800 0.225 0.000 1.443 88 D HN -0.269 nan 8.370 nan 0.000 0.441 89 V N 3.072 122.577 119.914 -0.682 0.000 2.841 89 V HA 0.932 5.054 4.120 0.004 0.000 0.310 89 V C -1.602 174.480 176.094 -0.020 0.000 1.090 89 V CA -0.480 61.591 62.300 -0.382 0.000 0.930 89 V CB 1.391 32.953 31.823 -0.434 0.000 1.014 89 V HN 0.531 nan 8.190 nan 0.000 0.425 90 F N 2.249 122.241 119.950 0.070 0.000 2.668 90 F HA 0.847 5.376 4.527 0.003 0.000 0.309 90 F C -0.786 175.204 175.800 0.316 0.000 1.117 90 F CA -0.639 57.474 58.000 0.188 0.000 0.951 90 F CB 1.650 40.791 39.000 0.235 0.000 1.323 90 F HN 0.548 nan 8.300 nan 0.000 0.451 91 T N 1.306 116.207 114.554 0.579 0.000 2.893 91 T HA 0.548 4.900 4.350 0.004 0.000 0.291 91 T C -2.287 172.603 174.700 0.317 0.000 1.028 91 T CA -2.049 60.373 62.100 0.535 0.000 0.995 91 T CB 1.844 71.030 68.868 0.529 0.000 1.051 91 T HN 0.503 nan 8.240 nan 0.000 0.470 92 P HA 0.177 nan 4.420 nan 0.000 0.223 92 P C 0.236 177.390 177.300 -0.242 0.000 1.151 92 P CA 0.191 62.970 63.100 -0.535 0.000 0.787 92 P CB -0.190 31.334 31.700 -0.293 0.000 0.788 93 A N 0.376 123.227 122.820 0.052 0.000 2.561 93 A HA -0.006 4.317 4.320 0.004 0.000 0.234 93 A C 1.323 178.953 177.584 0.076 0.000 1.055 93 A CA 0.289 52.392 52.037 0.110 0.000 0.756 93 A CB -0.090 19.087 19.000 0.295 0.000 0.986 93 A HN 0.063 nan 8.150 nan 0.000 0.505 94 R N 0.231 120.760 120.500 0.048 0.000 2.265 94 R HA 0.119 4.462 4.340 0.004 0.000 0.194 94 R C 0.263 176.619 176.300 0.092 0.000 0.931 94 R CA 0.950 57.084 56.100 0.056 0.000 1.032 94 R CB 0.195 30.508 30.300 0.022 0.000 0.980 94 R HN 0.889 nan 8.270 nan 0.000 0.497 95 S N -1.611 114.122 115.700 0.056 0.000 2.638 95 S HA 0.161 4.633 4.470 0.004 0.000 0.274 95 S C 0.308 174.738 174.600 -0.283 0.000 1.157 95 S CA -0.912 57.276 58.200 -0.019 0.000 0.826 95 S CB 1.199 64.382 63.200 -0.028 0.000 1.139 95 S HN -0.026 nan 8.310 nan 0.000 0.474 96 L N 0.941 121.825 121.223 -0.566 0.000 2.042 96 L HA 0.159 4.501 4.340 0.004 0.000 0.210 96 L C 0.287 176.973 176.870 -0.308 0.000 1.076 96 L CA 1.989 56.345 54.840 -0.807 0.000 0.749 96 L CB -1.218 40.494 42.059 -0.577 0.000 0.893 96 L HN 0.806 nan 8.230 nan 0.000 0.432 97 E N 0.722 120.810 120.200 -0.187 0.000 2.299 97 E HA 0.247 4.600 4.350 0.004 0.000 0.272 97 E C 0.880 177.443 176.600 -0.062 0.000 1.043 97 E CA 0.837 57.178 56.400 -0.099 0.000 0.895 97 E CB 0.267 29.925 29.700 -0.071 0.000 1.011 97 E HN 0.463 nan 8.360 nan 0.000 0.432 98 E N 1.564 121.747 120.200 -0.030 0.000 4.182 98 E HA -0.235 4.117 4.350 0.004 0.000 0.326 98 E C -0.231 176.417 176.600 0.080 0.000 0.591 98 E CA 0.121 56.528 56.400 0.010 0.000 1.969 98 E CB -1.482 28.223 29.700 0.008 0.000 1.831 98 E HN 0.328 nan 8.360 nan 0.000 0.515 99 F N 2.801 122.670 119.950 -0.135 0.000 2.569 99 F HA 0.254 4.783 4.527 0.004 0.000 0.395 99 F C 0.711 176.497 175.800 -0.023 0.000 1.028 99 F CA 1.010 58.958 58.000 -0.087 0.000 1.158 99 F CB 0.367 39.216 39.000 -0.250 0.000 1.023 99 F HN 0.245 nan 8.300 nan 0.000 0.547 100 N N 2.748 121.377 118.700 -0.118 0.000 2.297 100 N HA 0.018 4.760 4.740 0.004 0.000 0.247 100 N C -0.801 174.608 175.510 -0.168 0.000 1.138 100 N CA 0.060 52.995 53.050 -0.191 0.000 0.813 100 N CB 0.425 38.874 38.487 -0.064 0.000 1.496 100 N HN 0.470 nan 8.380 nan 0.000 0.480 101 D N 0.845 121.223 120.400 -0.036 0.000 2.340 101 D HA 0.459 5.101 4.640 0.004 0.000 0.240 101 D C -0.550 175.800 176.300 0.083 0.000 1.001 101 D CA -0.301 53.649 54.000 -0.083 0.000 0.888 101 D CB 3.331 44.068 40.800 -0.105 0.000 1.310 101 D HN -0.304 nan 8.370 nan 0.000 0.474 102 V N 2.045 121.866 119.914 -0.154 0.000 2.588 102 V HA 0.335 4.458 4.120 0.004 0.000 0.304 102 V C -1.285 174.564 176.094 -0.407 0.000 1.042 102 V CA -0.695 61.569 62.300 -0.061 0.000 0.877 102 V CB 1.400 33.212 31.823 -0.017 0.000 0.996 102 V HN 0.412 nan 8.190 nan 0.000 0.425 103 Y N 4.691 124.731 120.300 -0.433 0.000 2.376 103 Y HA 0.724 5.276 4.550 0.003 0.000 0.340 103 Y C -0.141 175.368 175.900 -0.651 0.000 0.965 103 Y CA -0.740 56.960 58.100 -0.666 0.000 1.078 103 Y CB 1.841 39.527 38.460 -1.290 0.000 1.193 103 Y HN 0.414 nan 8.280 nan 0.000 0.452 104 L N 3.912 124.970 121.223 -0.274 0.000 2.346 104 L HA 0.808 5.150 4.340 0.004 0.000 0.274 104 L C -0.987 175.785 176.870 -0.163 0.000 1.007 104 L CA -1.180 53.525 54.840 -0.224 0.000 0.818 104 L CB 1.778 43.748 42.059 -0.149 0.000 1.284 104 L HN 0.287 nan 8.230 nan 0.000 0.424 105 V N 0.855 120.677 119.914 -0.155 0.000 2.540 105 V HA 0.716 4.838 4.120 0.004 0.000 0.302 105 V C 0.062 176.119 176.094 -0.062 0.000 1.035 105 V CA -0.414 61.828 62.300 -0.097 0.000 0.873 105 V CB 1.815 33.590 31.823 -0.081 0.000 0.992 105 V HN 0.950 nan 8.190 nan 0.000 0.428 106 T N -0.806 113.729 114.554 -0.031 0.000 2.838 106 T HA 0.418 4.770 4.350 0.004 0.000 0.292 106 T C 0.744 175.448 174.700 0.007 0.000 1.113 106 T CA -0.563 61.524 62.100 -0.021 0.000 1.008 106 T CB 1.570 70.453 68.868 0.026 0.000 1.259 106 T HN 0.476 nan 8.240 nan 0.000 0.520 107 H N -0.419 118.680 119.070 0.049 0.000 2.457 107 H HA 0.113 4.671 4.556 0.004 0.000 0.297 107 H C 0.785 176.129 175.328 0.026 0.000 1.092 107 H CA 1.527 57.594 56.048 0.032 0.000 1.309 107 H CB -0.208 29.553 29.762 -0.002 0.000 1.382 107 H HN 0.587 nan 8.280 nan 0.000 0.535 108 L N -0.190 121.124 121.223 0.151 0.000 2.020 108 L HA -0.175 4.168 4.340 0.004 0.000 0.595 108 L C -0.256 176.653 176.870 0.065 0.000 0.999 108 L CA 0.293 55.192 54.840 0.098 0.000 1.275 108 L CB -0.827 41.293 42.059 0.103 0.000 2.034 108 L HN 0.285 nan 8.230 nan 0.000 1.022 109 M N 3.884 123.513 119.600 0.048 0.000 2.120 109 M HA 0.668 5.151 4.480 0.004 0.000 0.354 109 M C 1.254 177.563 176.300 0.016 0.000 1.287 109 M CA 0.653 55.967 55.300 0.023 0.000 1.103 109 M CB 1.204 33.815 32.600 0.018 0.000 1.623 109 M HN 0.543 nan 8.290 nan 0.000 0.471 110 G N 3.509 112.311 108.800 0.003 0.000 2.666 110 G HA2 0.212 4.174 3.960 0.004 0.000 0.215 110 G HA3 0.212 4.174 3.960 0.004 0.000 0.215 110 G C 0.244 175.143 174.900 -0.002 0.000 1.294 110 G CA 0.625 45.726 45.100 0.002 0.000 0.811 110 G HN 1.001 nan 8.290 nan 0.000 0.594 111 A N 0.018 122.831 122.820 -0.011 0.000 2.356 111 A HA 0.639 4.961 4.320 0.004 0.000 0.323 111 A C -0.531 177.038 177.584 -0.024 0.000 1.119 111 A CA -0.106 51.922 52.037 -0.015 0.000 0.790 111 A CB 1.492 20.481 19.000 -0.019 0.000 1.273 111 A HN 0.513 nan 8.150 nan 0.000 0.452 112 D N 0.314 120.698 120.400 -0.027 0.000 2.539 112 D HA 0.302 4.945 4.640 0.004 0.000 0.276 112 D C 0.892 177.163 176.300 -0.048 0.000 1.206 112 D CA -0.642 53.333 54.000 -0.042 0.000 1.081 112 D CB 0.192 40.966 40.800 -0.043 0.000 1.142 112 D HN 0.247 nan 8.370 nan 0.000 0.595 113 L N 0.085 121.270 121.223 -0.064 0.000 2.141 113 L HA -0.062 4.281 4.340 0.004 0.000 0.209 113 L C 1.453 178.299 176.870 -0.040 0.000 1.094 113 L CA 1.627 56.430 54.840 -0.061 0.000 0.763 113 L CB -1.025 40.986 42.059 -0.080 0.000 0.908 113 L HN 0.313 nan 8.230 nan 0.000 0.437 114 N N 0.302 118.981 118.700 -0.034 0.000 2.104 114 N HA -0.196 4.547 4.740 0.004 0.000 0.190 114 N C 1.519 177.024 175.510 -0.009 0.000 1.024 114 N CA 1.565 54.609 53.050 -0.010 0.000 0.853 114 N CB -0.581 37.906 38.487 0.000 0.000 1.008 114 N HN 0.515 nan 8.380 nan 0.000 0.424 115 N N 1.088 119.779 118.700 -0.015 0.000 2.166 115 N HA -0.072 4.670 4.740 0.004 0.000 0.186 115 N C 1.723 177.220 175.510 -0.020 0.000 1.019 115 N CA 0.595 53.638 53.050 -0.013 0.000 0.856 115 N CB -0.088 38.390 38.487 -0.014 0.000 0.993 115 N HN 0.185 nan 8.380 nan 0.000 0.426 116 I N 1.167 121.719 120.570 -0.031 0.000 2.179 116 I HA -0.172 4.000 4.170 0.004 0.000 0.242 116 I C 2.367 178.459 176.117 -0.042 0.000 1.088 116 I CA 0.842 62.116 61.300 -0.044 0.000 1.357 116 I CB -1.247 36.718 38.000 -0.058 0.000 1.051 116 I HN -0.113 nan 8.210 nan 0.000 0.409 117 V N 1.277 121.174 119.914 -0.028 0.000 2.407 117 V HA -0.262 3.860 4.120 0.004 0.000 0.248 117 V C 2.580 178.669 176.094 -0.008 0.000 1.055 117 V CA 1.861 64.152 62.300 -0.016 0.000 1.049 117 V CB -0.827 30.996 31.823 0.001 0.000 0.662 117 V HN 0.462 nan 8.190 nan 0.000 0.455 118 K N -0.261 120.136 120.400 -0.005 0.000 2.147 118 K HA -0.185 4.137 4.320 0.004 0.000 0.205 118 K C 1.745 178.342 176.600 -0.004 0.000 1.049 118 K CA 2.086 58.373 56.287 -0.000 0.000 0.936 118 K CB -0.252 32.250 32.500 0.004 0.000 0.722 118 K HN 0.560 nan 8.250 nan 0.000 0.446 119 C N 1.502 120.795 119.300 -0.012 0.000 2.791 119 C HA 0.217 4.679 4.460 0.004 0.000 0.270 119 C C -0.032 174.948 174.990 -0.016 0.000 1.257 119 C CA -0.682 58.328 59.018 -0.012 0.000 1.699 119 C CB -0.822 26.910 27.740 -0.013 0.000 1.904 119 C HN 0.575 nan 8.230 nan 0.000 0.603 120 Q N -0.150 119.636 119.800 -0.023 0.000 2.702 120 Q HA 0.258 4.601 4.340 0.004 0.000 0.289 120 Q C -1.790 174.199 176.000 -0.020 0.000 0.923 120 Q CA -0.624 55.165 55.803 -0.023 0.000 0.787 120 Q CB 1.243 29.957 28.738 -0.041 0.000 1.476 120 Q HN 0.226 nan 8.270 nan 0.000 0.402 121 K N 1.840 122.241 120.400 0.002 0.000 2.276 121 K HA 0.378 4.700 4.320 0.004 0.000 0.285 121 K C -0.478 176.144 176.600 0.037 0.000 1.062 121 K CA -0.351 55.949 56.287 0.023 0.000 0.918 121 K CB 0.496 33.020 32.500 0.039 0.000 1.055 121 K HN 0.565 nan 8.250 nan 0.000 0.477 122 L N 4.433 125.679 121.223 0.039 0.000 2.416 122 L HA 0.093 4.436 4.340 0.004 0.000 0.272 122 L C 1.080 178.107 176.870 0.262 0.000 1.161 122 L CA -0.329 54.579 54.840 0.113 0.000 0.845 122 L CB 0.878 42.983 42.059 0.077 0.000 1.119 122 L HN 0.818 nan 8.230 nan 0.000 0.464 123 T N -2.152 112.706 114.554 0.507 0.000 2.788 123 T HA 0.031 4.383 4.350 0.004 0.000 0.280 123 T C 0.749 175.551 174.700 0.170 0.000 0.984 123 T CA -0.557 61.671 62.100 0.215 0.000 0.972 123 T CB 1.237 70.138 68.868 0.055 0.000 1.039 123 T HN 0.648 nan 8.240 nan 0.000 0.530 124 D N -0.355 120.112 120.400 0.111 0.000 2.178 124 D HA -0.138 4.505 4.640 0.004 0.000 0.201 124 D C 1.649 178.014 176.300 0.107 0.000 0.980 124 D CA 1.321 55.403 54.000 0.137 0.000 0.842 124 D CB -0.346 40.531 40.800 0.129 0.000 0.948 124 D HN 0.763 nan 8.370 nan 0.000 0.472 125 D N -1.413 119.002 120.400 0.025 0.000 2.144 125 D HA -0.171 4.471 4.640 0.004 0.000 0.199 125 D C 1.674 178.018 176.300 0.073 0.000 0.984 125 D CA 1.305 55.312 54.000 0.012 0.000 0.834 125 D CB -0.142 40.611 40.800 -0.079 0.000 0.955 125 D HN 0.427 nan 8.370 nan 0.000 0.465 126 H N -1.176 117.975 119.070 0.135 0.000 2.352 126 H HA -0.062 4.497 4.556 0.004 0.000 0.299 126 H C 2.177 177.592 175.328 0.146 0.000 1.097 126 H CA 1.322 57.457 56.048 0.145 0.000 1.311 126 H CB 0.130 29.956 29.762 0.107 0.000 1.377 126 H HN 0.052 nan 8.280 nan 0.000 0.504 127 V N 0.664 120.743 119.914 0.275 0.000 2.379 127 V HA -0.237 3.886 4.120 0.004 0.000 0.245 127 V C 2.116 178.379 176.094 0.282 0.000 1.044 127 V CA 1.627 64.077 62.300 0.250 0.000 1.036 127 V CB -0.479 31.495 31.823 0.253 0.000 0.664 127 V HN 0.438 nan 8.190 nan 0.000 0.453 128 Q N -0.823 119.097 119.800 0.201 0.000 2.030 128 Q HA -0.242 4.101 4.340 0.004 0.000 0.204 128 Q C 2.199 178.339 176.000 0.233 0.000 0.986 128 Q CA 2.268 58.145 55.803 0.123 0.000 0.843 128 Q CB -0.335 28.365 28.738 -0.064 0.000 0.904 128 Q HN 0.597 nan 8.270 nan 0.000 0.420 129 F N 0.908 120.738 119.950 -0.201 0.000 2.134 129 F HA -0.141 4.388 4.527 0.004 0.000 0.299 129 F C 1.715 177.429 175.800 -0.145 0.000 1.097 129 F CA 1.133 58.826 58.000 -0.513 0.000 1.264 129 F CB -0.265 38.422 39.000 -0.521 0.000 1.001 129 F HN -0.010 nan 8.300 nan 0.000 0.479 130 L N -0.503 120.696 121.223 -0.041 0.000 2.027 130 L HA -0.248 4.095 4.340 0.004 0.000 0.206 130 L C 2.442 179.246 176.870 -0.110 0.000 1.074 130 L CA 0.828 55.586 54.840 -0.138 0.000 0.745 130 L CB -0.677 41.367 42.059 -0.025 0.000 0.898 130 L HN 0.055 nan 8.230 nan 0.000 0.433 131 I N -1.076 119.528 120.570 0.056 0.000 2.315 131 I HA -0.294 3.878 4.170 0.004 0.000 0.248 131 I C 2.497 178.530 176.117 -0.141 0.000 1.117 131 I CA 1.439 62.781 61.300 0.070 0.000 1.404 131 I CB -1.157 37.045 38.000 0.336 0.000 1.071 131 I HN 0.279 nan 8.210 nan 0.000 0.419 132 Y N 2.413 122.506 120.300 -0.345 0.000 2.128 132 Y HA -0.291 4.261 4.550 0.004 0.000 0.284 132 Y C 2.687 178.331 175.900 -0.426 0.000 1.154 132 Y CA 1.942 59.615 58.100 -0.711 0.000 1.149 132 Y CB -0.446 37.751 38.460 -0.438 0.000 0.976 132 Y HN 0.231 nan 8.280 nan 0.000 0.505 133 Q N -0.043 119.481 119.800 -0.461 0.000 2.124 133 Q HA -0.148 4.194 4.340 0.004 0.000 0.202 133 Q C 2.325 178.100 176.000 -0.375 0.000 0.977 133 Q CA 2.032 57.553 55.803 -0.470 0.000 0.850 133 Q CB -0.222 28.227 28.738 -0.482 0.000 0.901 133 Q HN 0.575 nan 8.270 nan 0.000 0.429 134 I N 0.617 120.997 120.570 -0.316 0.000 2.163 134 I HA -0.323 3.850 4.170 0.004 0.000 0.243 134 I C 2.134 178.074 176.117 -0.294 0.000 1.085 134 I CA 1.272 62.409 61.300 -0.272 0.000 1.347 134 I CB -0.325 37.547 38.000 -0.213 0.000 1.044 134 I HN 0.192 nan 8.210 nan 0.000 0.408 135 L N 0.027 121.050 121.223 -0.333 0.000 2.093 135 L HA -0.175 4.167 4.340 0.004 0.000 0.208 135 L C 2.773 179.449 176.870 -0.323 0.000 1.085 135 L CA 1.171 55.830 54.840 -0.302 0.000 0.755 135 L CB -0.552 41.321 42.059 -0.309 0.000 0.904 135 L HN 0.197 nan 8.230 nan 0.000 0.435 136 R N 0.320 120.553 120.500 -0.445 0.000 2.073 136 R HA -0.137 4.205 4.340 0.004 0.000 0.234 136 R C 2.300 178.459 176.300 -0.234 0.000 1.134 136 R CA 1.496 57.402 56.100 -0.324 0.000 0.952 136 R CB -0.508 29.530 30.300 -0.437 0.000 0.850 136 R HN 0.374 nan 8.270 nan 0.000 0.433 137 G N 0.909 109.539 108.800 -0.283 0.000 2.440 137 G HA2 -0.237 3.726 3.960 0.004 0.000 0.218 137 G HA3 -0.237 3.726 3.960 0.004 0.000 0.218 137 G C 1.212 175.914 174.900 -0.329 0.000 1.154 137 G CA 0.399 45.250 45.100 -0.416 0.000 0.767 137 G HN 0.196 nan 8.290 nan 0.000 0.552 138 L N 0.714 121.752 121.223 -0.308 0.000 2.109 138 L HA 0.142 4.484 4.340 0.004 0.000 0.207 138 L C 2.644 179.289 176.870 -0.375 0.000 1.086 138 L CA 1.588 56.177 54.840 -0.419 0.000 0.760 138 L CB -0.646 41.145 42.059 -0.447 0.000 0.910 138 L HN 0.272 nan 8.230 nan 0.000 0.437 139 K N -1.448 118.834 120.400 -0.197 0.000 2.063 139 K HA -0.278 4.044 4.320 0.004 0.000 0.208 139 K C 2.329 178.933 176.600 0.006 0.000 1.048 139 K CA 1.811 58.067 56.287 -0.052 0.000 0.928 139 K CB -0.350 32.150 32.500 -0.000 0.000 0.713 139 K HN 0.303 nan 8.250 nan 0.000 0.442 140 Y N 1.308 121.499 120.300 -0.181 0.000 2.133 140 Y HA -0.167 4.385 4.550 0.004 0.000 0.287 140 Y C 1.913 177.787 175.900 -0.043 0.000 1.134 140 Y CA 1.708 59.727 58.100 -0.135 0.000 1.133 140 Y CB -0.199 38.030 38.460 -0.385 0.000 0.987 140 Y HN -0.014 nan 8.280 nan 0.000 0.502 141 I N -0.097 120.486 120.570 0.022 0.000 2.118 141 I HA -0.428 3.744 4.170 0.004 0.000 0.241 141 I C 2.313 178.505 176.117 0.124 0.000 1.070 141 I CA 2.152 63.502 61.300 0.083 0.000 1.327 141 I CB -0.655 37.458 38.000 0.188 0.000 1.034 141 I HN 0.385 nan 8.210 nan 0.000 0.405 142 H N -0.311 118.778 119.070 0.032 0.000 2.423 142 H HA -0.119 4.439 4.556 0.004 0.000 0.297 142 H C 2.464 177.799 175.328 0.011 0.000 1.075 142 H CA 1.166 57.238 56.048 0.039 0.000 1.342 142 H CB 0.046 29.836 29.762 0.047 0.000 1.395 142 H HN 0.402 nan 8.280 nan 0.000 0.530 143 S N 0.542 116.295 115.700 0.090 0.000 2.474 143 S HA -0.003 4.469 4.470 0.004 0.000 0.235 143 S C 1.942 176.543 174.600 0.002 0.000 0.997 143 S CA 0.551 58.769 58.200 0.030 0.000 0.949 143 S CB 0.103 63.301 63.200 -0.003 0.000 0.766 143 S HN 0.397 nan 8.310 nan 0.000 0.517 144 A N 0.995 123.803 122.820 -0.021 0.000 2.307 144 A HA 0.305 4.627 4.320 0.004 0.000 0.218 144 A C 0.376 178.025 177.584 0.109 0.000 1.228 144 A CA 0.164 52.223 52.037 0.037 0.000 0.857 144 A CB -0.334 18.654 19.000 -0.020 0.000 0.897 144 A HN 0.353 nan 8.150 nan 0.000 0.495 145 D N -0.826 119.630 120.400 0.094 0.000 2.772 145 D HA -0.156 4.486 4.640 0.004 0.000 0.233 145 D C -0.305 176.073 176.300 0.130 0.000 1.143 145 D CA 1.081 55.134 54.000 0.090 0.000 0.700 145 D CB -1.497 39.335 40.800 0.054 0.000 1.076 145 D HN 0.568 nan 8.370 nan 0.000 0.430 146 I N 0.561 121.235 120.570 0.174 0.000 2.412 146 I HA 0.369 4.541 4.170 0.004 0.000 0.296 146 I C 0.777 177.067 176.117 0.289 0.000 0.987 146 I CA -0.793 60.638 61.300 0.217 0.000 1.180 146 I CB 1.533 39.649 38.000 0.194 0.000 1.340 146 I HN -0.153 nan 8.210 nan 0.000 0.455 147 I N 5.023 125.748 120.570 0.258 0.000 2.404 147 I HA 0.186 4.358 4.170 0.004 0.000 0.293 147 I C 1.152 177.443 176.117 0.290 0.000 0.992 147 I CA -0.545 60.920 61.300 0.275 0.000 1.149 147 I CB 1.574 39.700 38.000 0.210 0.000 1.315 147 I HN 0.689 nan 8.210 nan 0.000 0.446 148 H N 6.675 125.858 119.070 0.189 0.000 2.299 148 H HA -0.013 4.545 4.556 0.004 0.000 0.302 148 H C 1.260 176.599 175.328 0.018 0.000 1.078 148 H CA 2.051 58.109 56.048 0.017 0.000 1.323 148 H CB 0.427 30.045 29.762 -0.241 0.000 1.381 148 H HN 0.668 nan 8.280 nan 0.000 0.498 149 R N -0.952 119.655 120.500 0.179 0.000 3.746 149 R HA -0.189 4.153 4.340 0.004 0.000 0.465 149 R C -0.306 176.052 176.300 0.098 0.000 0.725 149 R CA 1.464 57.605 56.100 0.069 0.000 1.545 149 R CB -1.344 28.962 30.300 0.010 0.000 2.197 149 R HN 0.383 nan 8.270 nan 0.000 0.438 150 D N 0.234 120.806 120.400 0.287 0.000 2.908 150 D HA 0.249 4.891 4.640 0.004 0.000 0.361 150 D C -0.602 175.781 176.300 0.139 0.000 1.416 150 D CA -0.190 53.911 54.000 0.168 0.000 0.796 150 D CB 0.375 41.208 40.800 0.054 0.000 1.185 150 D HN 0.108 nan 8.370 nan 0.000 0.451 151 L N 1.770 122.978 121.223 -0.026 0.000 2.455 151 L HA 0.228 4.570 4.340 0.004 0.000 0.272 151 L C 0.565 177.306 176.870 -0.215 0.000 1.174 151 L CA 0.632 55.292 54.840 -0.300 0.000 0.869 151 L CB 0.313 42.194 42.059 -0.297 0.000 1.130 151 L HN 0.158 nan 8.230 nan 0.000 0.474 152 K N 1.987 122.182 120.400 -0.341 0.000 2.658 152 K HA 0.366 4.688 4.320 0.004 0.000 0.293 152 K C -2.813 173.500 176.600 -0.478 0.000 1.026 152 K CA -1.454 54.464 56.287 -0.614 0.000 0.871 152 K CB 1.003 33.161 32.500 -0.570 0.000 1.524 152 K HN -0.089 nan 8.250 nan 0.000 0.400 153 P HA -0.208 nan 4.420 nan 0.000 0.216 153 P C 1.145 178.334 177.300 -0.184 0.000 1.150 153 P CA 1.811 64.743 63.100 -0.279 0.000 0.837 153 P CB 0.094 31.676 31.700 -0.196 0.000 0.786 154 S N -2.099 113.499 115.700 -0.171 0.000 2.561 154 S HA 0.003 4.476 4.470 0.004 0.000 0.225 154 S C 1.229 175.774 174.600 -0.092 0.000 0.977 154 S CA 0.483 58.622 58.200 -0.102 0.000 0.926 154 S CB -1.263 61.893 63.200 -0.072 0.000 0.769 154 S HN 0.203 nan 8.310 nan 0.000 0.533 155 N N 0.728 119.351 118.700 -0.129 0.000 2.279 155 N HA 0.353 5.095 4.740 0.004 0.000 0.226 155 N C -1.140 174.289 175.510 -0.135 0.000 1.126 155 N CA -0.094 52.894 53.050 -0.104 0.000 0.846 155 N CB 0.321 38.748 38.487 -0.100 0.000 1.050 155 N HN 0.354 nan 8.380 nan 0.000 0.502 156 L N 1.220 122.363 121.223 -0.134 0.000 2.342 156 L HA 0.573 4.915 4.340 0.004 0.000 0.276 156 L C -0.385 176.430 176.870 -0.093 0.000 0.997 156 L CA -0.792 53.967 54.840 -0.134 0.000 0.838 156 L CB 1.613 43.575 42.059 -0.162 0.000 1.224 156 L HN -0.044 nan 8.230 nan 0.000 0.416 157 A N 3.837 126.613 122.820 -0.072 0.000 2.327 157 A HA 0.794 5.117 4.320 0.004 0.000 0.283 157 A C -0.411 177.133 177.584 -0.067 0.000 1.127 157 A CA -0.347 51.658 52.037 -0.052 0.000 0.810 157 A CB 1.077 20.061 19.000 -0.026 0.000 1.066 157 A HN 0.429 nan 8.150 nan 0.000 0.492 158 V N 3.443 123.322 119.914 -0.058 0.000 2.733 158 V HA 0.330 4.452 4.120 0.004 0.000 0.306 158 V C -0.464 175.605 176.094 -0.042 0.000 1.084 158 V CA -0.874 61.389 62.300 -0.062 0.000 0.905 158 V CB 1.902 33.687 31.823 -0.063 0.000 1.010 158 V HN 1.148 nan 8.190 nan 0.000 0.424 159 N N 2.678 121.357 118.700 -0.035 0.000 2.643 159 N HA 0.329 5.071 4.740 0.004 0.000 0.305 159 N C 0.607 176.117 175.510 0.000 0.000 1.283 159 N CA -0.640 52.396 53.050 -0.022 0.000 0.946 159 N CB 0.667 39.133 38.487 -0.035 0.000 1.149 159 N HN 0.450 nan 8.380 nan 0.000 0.600 160 E N -0.969 119.235 120.200 0.006 0.000 2.204 160 E HA -0.084 4.269 4.350 0.004 0.000 0.195 160 E C 0.065 176.692 176.600 0.046 0.000 0.990 160 E CA 1.150 57.561 56.400 0.019 0.000 0.821 160 E CB -0.157 29.553 29.700 0.017 0.000 0.750 160 E HN 0.520 nan 8.360 nan 0.000 0.477 161 D N -0.901 119.534 120.400 0.058 0.000 2.328 161 D HA -0.003 4.639 4.640 0.004 0.000 0.226 161 D C 0.300 176.711 176.300 0.185 0.000 1.066 161 D CA 0.165 54.228 54.000 0.104 0.000 0.861 161 D CB 0.289 41.145 40.800 0.093 0.000 0.912 161 D HN 0.134 nan 8.370 nan 0.000 0.521 162 C N 1.714 121.099 119.300 0.141 0.000 4.417 162 C HA -0.198 4.264 4.460 0.004 0.000 0.284 162 C C 0.399 175.444 174.990 0.091 0.000 1.379 162 C CA 0.073 59.191 59.018 0.168 0.000 1.918 162 C CB -2.351 25.596 27.740 0.345 0.000 1.280 162 C HN 0.334 nan 8.230 nan 0.000 0.783 163 E N 0.060 120.289 120.200 0.049 0.000 2.301 163 E HA 0.581 4.933 4.350 0.004 0.000 0.275 163 E C -0.077 176.439 176.600 -0.140 0.000 1.030 163 E CA -0.111 56.243 56.400 -0.077 0.000 0.852 163 E CB 1.255 30.956 29.700 0.002 0.000 1.060 163 E HN 0.593 nan 8.360 nan 0.000 0.401 164 L N 2.167 123.261 121.223 -0.216 0.000 2.370 164 L HA 0.523 4.866 4.340 0.004 0.000 0.266 164 L C -1.374 175.413 176.870 -0.138 0.000 1.002 164 L CA -0.591 54.141 54.840 -0.181 0.000 0.818 164 L CB 1.222 43.136 42.059 -0.242 0.000 1.325 164 L HN 0.422 nan 8.230 nan 0.000 0.418 165 K N 5.163 125.503 120.400 -0.100 0.000 2.422 165 K HA 0.509 4.832 4.320 0.004 0.000 0.251 165 K C -1.315 175.238 176.600 -0.077 0.000 0.933 165 K CA -0.702 55.546 56.287 -0.065 0.000 0.798 165 K CB 2.692 35.184 32.500 -0.014 0.000 1.238 165 K HN 0.495 nan 8.250 nan 0.000 0.428 166 I N 3.869 124.389 120.570 -0.083 0.000 2.416 166 I HA 0.103 4.276 4.170 0.004 0.000 0.288 166 I C -0.267 175.833 176.117 -0.029 0.000 1.051 166 I CA -0.520 60.696 61.300 -0.140 0.000 1.375 166 I CB 0.358 38.224 38.000 -0.224 0.000 1.407 166 I HN 0.200 nan 8.210 nan 0.000 0.516 167 L N 4.359 125.564 121.223 -0.030 0.000 2.260 167 L HA 0.438 4.781 4.340 0.004 0.000 0.265 167 L C -0.037 176.916 176.870 0.139 0.000 1.015 167 L CA -0.652 54.240 54.840 0.087 0.000 0.826 167 L CB 0.654 42.745 42.059 0.054 0.000 1.373 167 L HN 0.551 nan 8.230 nan 0.000 0.450 168 D N 0.624 121.133 120.400 0.182 0.000 2.803 168 D HA -0.231 4.411 4.640 0.004 0.000 0.233 168 D C -0.432 175.870 176.300 0.002 0.000 1.182 168 D CA 0.676 54.747 54.000 0.119 0.000 0.726 168 D CB -1.046 39.776 40.800 0.037 0.000 0.987 168 D HN 0.147 nan 8.370 nan 0.000 0.412 169 F N 0.653 120.469 119.950 -0.222 0.000 2.629 169 F HA 0.251 4.780 4.527 0.004 0.000 0.369 169 F C 2.074 177.645 175.800 -0.381 0.000 1.125 169 F CA 0.441 58.095 58.000 -0.576 0.000 1.330 169 F CB 0.415 39.224 39.000 -0.319 0.000 1.071 169 F HN 0.103 nan 8.300 nan 0.000 0.595 170 G N 3.422 112.073 108.800 -0.248 0.000 2.403 170 G HA2 0.484 4.446 3.960 0.004 0.000 0.259 170 G HA3 0.484 4.446 3.960 0.004 0.000 0.259 170 G C -0.813 174.076 174.900 -0.018 0.000 1.244 170 G CA -0.169 44.871 45.100 -0.100 0.000 0.849 170 G HN 0.608 nan 8.290 nan 0.000 0.532 185 T N -0.439 113.949 114.554 -0.277 0.000 0.709 185 T HA -0.145 4.207 4.350 0.004 0.000 0.756 185 T C 0.392 174.971 174.700 -0.201 0.000 0.989 185 T CA 1.222 63.088 62.100 -0.389 0.000 3.990 185 T CB -0.483 68.185 68.868 -0.333 0.000 2.255 185 T HN 0.752 nan 8.240 nan 0.000 0.391 186 R N 1.329 121.659 120.500 -0.284 0.000 2.365 186 R HA 0.137 4.479 4.340 0.004 0.000 0.223 186 R C 1.414 177.770 176.300 0.092 0.000 0.899 186 R CA -0.175 55.857 56.100 -0.114 0.000 1.059 186 R CB 0.145 30.319 30.300 -0.210 0.000 1.086 186 R HN 0.678 nan 8.270 nan 0.000 0.522 187 W N -0.132 121.149 121.300 -0.032 0.000 2.465 187 W HA -0.080 4.583 4.660 0.004 0.000 0.268 187 W C 0.530 176.882 176.519 -0.279 0.000 1.242 187 W CA 0.616 57.844 57.345 -0.195 0.000 1.248 187 W CB -0.455 28.782 29.460 -0.371 0.000 1.118 187 W HN 0.155 nan 8.180 nan 0.000 0.587 188 Y N -0.611 119.886 120.300 0.327 0.000 2.485 188 Y HA 0.231 4.784 4.550 0.004 0.000 0.260 188 Y C 1.220 177.313 175.900 0.322 0.000 1.173 188 Y CA -0.374 57.901 58.100 0.292 0.000 1.252 188 Y CB -0.323 38.236 38.460 0.165 0.000 1.123 188 Y HN -0.330 nan 8.280 nan 0.000 0.524 189 R N 1.551 122.234 120.500 0.306 0.000 2.297 189 R HA 0.615 4.957 4.340 0.004 0.000 0.308 189 R C 0.071 176.317 176.300 -0.090 0.000 1.029 189 R CA -0.381 55.780 56.100 0.102 0.000 0.929 189 R CB 0.548 30.829 30.300 -0.031 0.000 1.046 189 R HN 0.188 nan 8.270 nan 0.000 0.461 190 A N 6.141 128.785 122.820 -0.294 0.000 2.483 190 A HA 0.175 4.497 4.320 0.004 0.000 0.238 190 A C -1.609 175.497 177.584 -0.797 0.000 1.070 190 A CA -1.144 50.349 52.037 -0.908 0.000 0.770 190 A CB 0.085 18.759 19.000 -0.543 0.000 1.008 190 A HN 0.768 nan 8.150 nan 0.000 0.497 191 P HA -0.190 nan 4.420 nan 0.000 0.218 191 P C 1.083 177.760 177.300 -1.038 0.000 1.149 191 P CA 1.453 64.008 63.100 -0.908 0.000 0.817 191 P CB 0.016 31.168 31.700 -0.913 0.000 0.785 192 E N 1.345 121.103 120.200 -0.737 0.000 2.267 192 E HA -0.173 4.180 4.350 0.004 0.000 0.197 192 E C 1.986 178.389 176.600 -0.330 0.000 0.998 192 E CA 1.303 57.450 56.400 -0.422 0.000 0.830 192 E CB -1.134 28.585 29.700 0.033 0.000 0.751 192 E HN 0.440 nan 8.360 nan 0.000 0.491 193 I N -3.105 117.243 120.570 -0.370 0.000 3.339 193 I HA 0.152 4.324 4.170 0.004 0.000 0.285 193 I C 2.731 178.705 176.117 -0.238 0.000 1.201 193 I CA 0.135 61.277 61.300 -0.263 0.000 1.434 193 I CB -0.328 37.384 38.000 -0.479 0.000 1.152 193 I HN -0.093 nan 8.210 nan 0.000 0.443 194 M N 1.089 120.497 119.600 -0.319 0.000 2.202 194 M HA -0.117 4.366 4.480 0.004 0.000 0.262 194 M C 1.027 177.250 176.300 -0.129 0.000 1.063 194 M CA 1.843 57.016 55.300 -0.211 0.000 1.097 194 M CB 0.217 32.651 32.600 -0.278 0.000 1.382 194 M HN 0.297 nan 8.290 nan 0.000 0.413 195 L N -0.053 120.960 121.223 -0.350 0.000 2.959 195 L HA 0.232 4.574 4.340 0.004 0.000 0.259 195 L C 0.437 177.210 176.870 -0.161 0.000 1.185 195 L CA 0.431 55.108 54.840 -0.272 0.000 0.998 195 L CB -1.192 40.615 42.059 -0.421 0.000 1.337 195 L HN 0.503 nan 8.230 nan 0.000 0.555 196 N N -0.309 118.306 118.700 -0.142 0.000 2.725 196 N HA -0.249 4.493 4.740 0.004 0.000 0.251 196 N C 0.580 176.184 175.510 0.158 0.000 1.031 196 N CA 0.086 53.145 53.050 0.016 0.000 0.720 196 N CB -0.284 38.221 38.487 0.030 0.000 0.930 196 N HN 0.279 nan 8.380 nan 0.000 0.543 197 W N 0.190 121.503 121.300 0.021 0.000 2.425 197 W HA 0.105 4.768 4.660 0.004 0.000 0.277 197 W C 1.402 177.929 176.519 0.013 0.000 1.231 197 W CA 1.092 58.446 57.345 0.015 0.000 1.248 197 W CB -0.386 29.084 29.460 0.016 0.000 1.117 197 W HN 0.437 nan 8.180 nan 0.000 0.568 198 M N -1.732 118.020 119.600 0.254 0.000 2.755 198 M HA 0.187 4.669 4.480 0.004 0.000 0.276 198 M C -1.229 175.165 176.300 0.157 0.000 1.129 198 M CA -1.004 54.402 55.300 0.175 0.000 0.832 198 M CB 0.845 33.695 32.600 0.417 0.000 1.700 198 M HN -0.079 nan 8.290 nan 0.000 0.518 199 H N 1.546 120.626 119.070 0.016 0.000 3.243 199 H HA 0.222 4.780 4.556 0.004 0.000 0.267 199 H C -1.186 174.128 175.328 -0.023 0.000 0.875 199 H CA 0.453 56.448 56.048 -0.089 0.000 1.413 199 H CB -1.620 28.099 29.762 -0.072 0.000 1.459 199 H HN 0.586 nan 8.280 nan 0.000 0.536 200 Y N 1.407 121.783 120.300 0.127 0.000 2.453 200 Y HA 0.442 4.995 4.550 0.004 0.000 0.326 200 Y C 0.235 176.154 175.900 0.032 0.000 1.186 200 Y CA -1.692 56.449 58.100 0.070 0.000 1.200 200 Y CB 1.012 39.492 38.460 0.033 0.000 1.247 200 Y HN 0.735 nan 8.280 nan 0.000 0.482 201 N N 0.880 119.749 118.700 0.281 0.000 2.813 201 N HA 0.174 4.917 4.740 0.004 0.000 0.320 201 N C -0.019 175.547 175.510 0.093 0.000 1.315 201 N CA -0.768 52.364 53.050 0.138 0.000 0.871 201 N CB 1.098 39.617 38.487 0.054 0.000 1.241 201 N HN 0.857 nan 8.380 nan 0.000 0.602 202 Q N -0.455 119.309 119.800 -0.061 0.000 2.226 202 Q HA -0.087 4.255 4.340 0.004 0.000 0.204 202 Q C 1.481 177.382 176.000 -0.164 0.000 0.975 202 Q CA 1.969 57.588 55.803 -0.306 0.000 0.866 202 Q CB -0.393 27.914 28.738 -0.718 0.000 0.915 202 Q HN 0.823 nan 8.270 nan 0.000 0.440 203 T N -1.622 112.927 114.554 -0.009 0.000 3.160 203 T HA 0.006 4.358 4.350 0.004 0.000 0.257 203 T C 1.873 176.663 174.700 0.150 0.000 1.147 203 T CA 0.642 62.804 62.100 0.103 0.000 1.064 203 T CB -0.453 68.488 68.868 0.121 0.000 0.949 203 T HN 0.252 nan 8.240 nan 0.000 0.526 204 V N 0.033 120.004 119.914 0.094 0.000 2.407 204 V HA -0.162 3.961 4.120 0.004 0.000 0.248 204 V C 2.122 178.317 176.094 0.169 0.000 1.055 204 V CA 1.853 64.197 62.300 0.073 0.000 1.049 204 V CB -0.806 30.947 31.823 -0.117 0.000 0.662 204 V HN 0.244 nan 8.190 nan 0.000 0.455 205 D N 0.822 121.331 120.400 0.182 0.000 2.144 205 D HA -0.105 4.538 4.640 0.004 0.000 0.199 205 D C 2.202 178.618 176.300 0.193 0.000 0.984 205 D CA 1.605 55.727 54.000 0.203 0.000 0.834 205 D CB -0.195 40.791 40.800 0.310 0.000 0.955 205 D HN 0.426 nan 8.370 nan 0.000 0.465 206 I N 0.369 121.076 120.570 0.228 0.000 2.286 206 I HA -0.217 3.955 4.170 0.004 0.000 0.248 206 I C 2.348 178.577 176.117 0.187 0.000 1.115 206 I CA 0.656 62.063 61.300 0.179 0.000 1.392 206 I CB -1.083 37.027 38.000 0.183 0.000 1.065 206 I HN 0.290 nan 8.210 nan 0.000 0.418 207 W N 2.093 123.446 121.300 0.088 0.000 2.358 207 W HA -0.206 4.456 4.660 0.004 0.000 0.303 207 W C 2.468 179.062 176.519 0.125 0.000 1.208 207 W CA 1.714 59.122 57.345 0.105 0.000 1.274 207 W CB -0.271 29.238 29.460 0.083 0.000 1.138 207 W HN 0.097 nan 8.180 nan 0.000 0.515 208 S N 0.785 116.682 115.700 0.327 0.000 2.368 208 S HA -0.179 4.293 4.470 0.004 0.000 0.225 208 S C 1.865 176.533 174.600 0.113 0.000 1.030 208 S CA 1.687 60.040 58.200 0.254 0.000 0.999 208 S CB -0.697 62.619 63.200 0.193 0.000 0.844 208 S HN 0.122 nan 8.310 nan 0.000 0.459 209 V N 1.816 121.758 119.914 0.048 0.000 2.343 209 V HA -0.145 3.977 4.120 0.004 0.000 0.247 209 V C 2.659 178.736 176.094 -0.030 0.000 1.051 209 V CA 1.892 64.191 62.300 -0.002 0.000 1.036 209 V CB -1.622 30.196 31.823 -0.007 0.000 0.654 209 V HN 0.576 nan 8.190 nan 0.000 0.451 210 G N -0.928 107.821 108.800 -0.084 0.000 2.440 210 G HA2 -0.282 3.681 3.960 0.004 0.000 0.218 210 G HA3 -0.282 3.681 3.960 0.004 0.000 0.218 210 G C 1.727 176.515 174.900 -0.187 0.000 1.154 210 G CA 1.413 46.407 45.100 -0.178 0.000 0.767 210 G HN 0.542 nan 8.290 nan 0.000 0.552 211 C N 0.240 119.448 119.300 -0.153 0.000 2.429 211 C HA 0.058 4.520 4.460 0.004 0.000 0.277 211 C C 2.843 177.882 174.990 0.080 0.000 1.262 211 C CA 0.472 59.446 59.018 -0.072 0.000 1.733 211 C CB -0.987 26.794 27.740 0.069 0.000 2.010 211 C HN 0.473 nan 8.230 nan 0.000 0.483 212 I N 0.452 121.115 120.570 0.156 0.000 2.202 212 I HA -0.265 3.907 4.170 0.004 0.000 0.242 212 I C 2.661 178.801 176.117 0.039 0.000 1.091 212 I CA 1.706 63.083 61.300 0.128 0.000 1.368 212 I CB -0.437 37.575 38.000 0.019 0.000 1.058 212 I HN 0.373 nan 8.210 nan 0.000 0.410 213 M N 0.731 120.323 119.600 -0.012 0.000 2.132 213 M HA -0.186 4.296 4.480 0.004 0.000 0.263 213 M C 2.434 178.684 176.300 -0.082 0.000 1.065 213 M CA 2.087 57.366 55.300 -0.035 0.000 1.122 213 M CB -0.129 32.436 32.600 -0.058 0.000 1.365 213 M HN 0.238 nan 8.290 nan 0.000 0.411 214 A N 0.271 123.006 122.820 -0.141 0.000 1.908 214 A HA -0.271 4.051 4.320 0.004 0.000 0.218 214 A C 1.997 179.583 177.584 0.004 0.000 1.181 214 A CA 2.215 54.172 52.037 -0.133 0.000 0.627 214 A CB -1.021 17.900 19.000 -0.131 0.000 0.818 214 A HN 0.756 nan 8.150 nan 0.000 0.445 215 E N -0.233 119.965 120.200 -0.002 0.000 2.152 215 E HA -0.104 4.249 4.350 0.004 0.000 0.192 215 E C 1.895 178.517 176.600 0.036 0.000 0.983 215 E CA 0.723 57.136 56.400 0.022 0.000 0.818 215 E CB -0.184 29.556 29.700 0.066 0.000 0.758 215 E HN 0.646 nan 8.360 nan 0.000 0.467 216 L N 0.570 121.815 121.223 0.037 0.000 2.083 216 L HA -0.176 4.166 4.340 0.004 0.000 0.209 216 L C 2.491 179.391 176.870 0.050 0.000 1.083 216 L CA 0.771 55.638 54.840 0.044 0.000 0.752 216 L CB -0.307 41.783 42.059 0.052 0.000 0.899 216 L HN 0.268 nan 8.230 nan 0.000 0.433 217 L N -0.669 120.579 121.223 0.041 0.000 2.072 217 L HA -0.124 4.219 4.340 0.004 0.000 0.205 217 L C 2.616 179.526 176.870 0.067 0.000 1.079 217 L CA 1.810 56.682 54.840 0.054 0.000 0.752 217 L CB -0.585 41.486 42.059 0.020 0.000 0.906 217 L HN 0.408 nan 8.230 nan 0.000 0.436 218 T N -4.624 109.971 114.554 0.069 0.000 3.022 218 T HA 0.216 4.568 4.350 0.004 0.000 0.250 218 T C 1.526 176.230 174.700 0.008 0.000 1.060 218 T CA 0.514 62.638 62.100 0.041 0.000 1.013 218 T CB 0.706 69.588 68.868 0.023 0.000 0.982 218 T HN 0.425 nan 8.240 nan 0.000 0.508 219 G N 1.827 110.635 108.800 0.013 0.000 2.189 219 G HA2 -0.288 3.674 3.960 0.004 0.000 0.267 219 G HA3 -0.288 3.674 3.960 0.004 0.000 0.267 219 G C 0.113 175.003 174.900 -0.017 0.000 0.975 219 G CA 0.226 45.328 45.100 0.004 0.000 0.644 219 G HN 0.721 nan 8.290 nan 0.000 0.537 220 R N 0.546 121.020 120.500 -0.043 0.000 2.445 220 R HA 0.548 4.890 4.340 0.004 0.000 0.308 220 R C 0.072 176.303 176.300 -0.116 0.000 0.961 220 R CA -0.399 55.648 56.100 -0.088 0.000 0.862 220 R CB 1.149 31.372 30.300 -0.128 0.000 1.144 220 R HN 0.113 nan 8.270 nan 0.000 0.447 221 T N 3.493 117.962 114.554 -0.142 0.000 2.905 221 T HA -0.068 4.285 4.350 0.004 0.000 0.299 221 T C 1.248 175.739 174.700 -0.349 0.000 1.024 221 T CA 0.005 61.967 62.100 -0.230 0.000 1.151 221 T CB 0.401 69.069 68.868 -0.332 0.000 0.987 221 T HN 0.356 nan 8.240 nan 0.000 0.535 222 L N 2.977 123.946 121.223 -0.423 0.000 2.044 222 L HA 0.243 4.586 4.340 0.004 0.000 0.205 222 L C 0.475 176.911 176.870 -0.725 0.000 1.075 222 L CA 1.738 56.188 54.840 -0.651 0.000 0.747 222 L CB -0.131 41.407 42.059 -0.869 0.000 0.903 222 L HN 0.633 nan 8.230 nan 0.000 0.435 223 F N 1.061 120.833 119.950 -0.297 0.000 2.542 223 F HA 0.406 4.936 4.527 0.004 0.000 0.323 223 F C -2.077 173.398 175.800 -0.541 0.000 1.411 223 F CA -2.672 55.163 58.000 -0.274 0.000 1.124 223 F CB -0.004 38.946 39.000 -0.084 0.000 1.331 223 F HN 0.047 nan 8.300 nan 0.000 0.560 224 P HA 0.159 nan 4.420 nan 0.000 0.225 224 P C 0.618 177.506 177.300 -0.687 0.000 1.813 224 P CA 0.236 62.415 63.100 -1.535 0.000 1.013 224 P CB 0.356 31.202 31.700 -1.424 0.000 1.961 225 G N 1.127 109.783 108.800 -0.241 0.000 2.483 225 G HA2 0.222 4.184 3.960 0.004 0.000 0.248 225 G HA3 0.222 4.184 3.960 0.004 0.000 0.248 225 G C 1.191 176.235 174.900 0.240 0.000 1.248 225 G CA -0.152 44.973 45.100 0.041 0.000 0.838 225 G HN 0.310 nan 8.290 nan 0.000 0.566 226 T N -1.440 113.209 114.554 0.158 0.000 2.985 226 T HA 0.088 4.440 4.350 0.004 0.000 0.266 226 T C 0.564 175.352 174.700 0.146 0.000 1.076 226 T CA 1.169 63.377 62.100 0.179 0.000 1.135 226 T CB -0.190 68.746 68.868 0.113 0.000 0.890 226 T HN 0.692 nan 8.240 nan 0.000 0.480 227 D N -1.542 118.932 120.400 0.123 0.000 2.744 227 D HA 0.247 4.890 4.640 0.004 0.000 0.304 227 D C 0.708 177.075 176.300 0.111 0.000 1.179 227 D CA -0.976 53.103 54.000 0.132 0.000 1.024 227 D CB 0.192 41.076 40.800 0.140 0.000 1.453 227 D HN 0.019 nan 8.370 nan 0.000 0.529 228 H N -0.679 118.400 119.070 0.016 0.000 2.387 228 H HA -0.076 4.483 4.556 0.004 0.000 0.299 228 H C 1.348 176.677 175.328 0.001 0.000 1.099 228 H CA 1.038 57.081 56.048 -0.009 0.000 1.315 228 H CB 0.173 29.907 29.762 -0.046 0.000 1.380 228 H HN 0.275 nan 8.280 nan 0.000 0.513 229 I N 0.905 121.561 120.570 0.144 0.000 2.235 229 I HA -0.179 3.994 4.170 0.004 0.000 0.241 229 I C 2.367 178.549 176.117 0.108 0.000 1.085 229 I CA 1.050 62.419 61.300 0.116 0.000 1.378 229 I CB -1.036 37.006 38.000 0.071 0.000 1.076 229 I HN 0.174 nan 8.210 nan 0.000 0.415 230 D N 0.736 121.188 120.400 0.087 0.000 2.116 230 D HA -0.300 4.342 4.640 0.004 0.000 0.193 230 D C 2.246 178.576 176.300 0.051 0.000 0.998 230 D CA 1.864 55.905 54.000 0.068 0.000 0.836 230 D CB -0.062 40.777 40.800 0.064 0.000 0.951 230 D HN 0.347 nan 8.370 nan 0.000 0.449 231 Q N -0.817 119.011 119.800 0.046 0.000 2.084 231 Q HA -0.168 4.174 4.340 0.004 0.000 0.202 231 Q C 2.277 178.253 176.000 -0.040 0.000 0.978 231 Q CA 1.235 57.047 55.803 0.015 0.000 0.844 231 Q CB -0.308 28.443 28.738 0.022 0.000 0.898 231 Q HN 0.400 nan 8.270 nan 0.000 0.426 232 L N 1.075 122.291 121.223 -0.012 0.000 2.079 232 L HA -0.204 4.138 4.340 0.004 0.000 0.210 232 L C 1.922 178.806 176.870 0.024 0.000 1.081 232 L CA 1.907 56.745 54.840 -0.004 0.000 0.752 232 L CB -0.250 41.871 42.059 0.103 0.000 0.896 232 L HN 0.100 nan 8.230 nan 0.000 0.433 233 K N -0.859 119.574 120.400 0.055 0.000 2.097 233 K HA -0.105 4.217 4.320 0.004 0.000 0.205 233 K C 2.056 178.678 176.600 0.038 0.000 1.050 233 K CA 1.500 57.820 56.287 0.055 0.000 0.938 233 K CB -0.251 32.289 32.500 0.066 0.000 0.718 233 K HN 0.357 nan 8.250 nan 0.000 0.442 234 L N 0.706 121.948 121.223 0.033 0.000 2.046 234 L HA -0.183 4.159 4.340 0.004 0.000 0.208 234 L C 2.332 179.252 176.870 0.082 0.000 1.077 234 L CA 1.128 56.021 54.840 0.087 0.000 0.747 234 L CB -0.394 41.750 42.059 0.142 0.000 0.896 234 L HN 0.175 nan 8.230 nan 0.000 0.432 235 I N -0.314 120.146 120.570 -0.183 0.000 2.163 235 I HA -0.296 3.877 4.170 0.004 0.000 0.240 235 I C 2.401 178.506 176.117 -0.019 0.000 1.081 235 I CA 1.311 62.353 61.300 -0.431 0.000 1.353 235 I CB -0.166 37.523 38.000 -0.517 0.000 1.054 235 I HN 0.198 nan 8.210 nan 0.000 0.407 236 L N 0.182 121.417 121.223 0.020 0.000 2.141 236 L HA -0.192 4.151 4.340 0.004 0.000 0.209 236 L C 2.699 179.621 176.870 0.088 0.000 1.094 236 L CA 1.045 55.932 54.840 0.078 0.000 0.763 236 L CB -0.622 41.477 42.059 0.067 0.000 0.908 236 L HN 0.260 nan 8.230 nan 0.000 0.437 237 R N 0.427 120.974 120.500 0.077 0.000 2.105 237 R HA -0.218 4.124 4.340 0.004 0.000 0.239 237 R C 2.265 178.623 176.300 0.096 0.000 1.135 237 R CA 1.524 57.667 56.100 0.072 0.000 0.967 237 R CB -0.131 30.204 30.300 0.058 0.000 0.861 237 R HN 0.214 nan 8.270 nan 0.000 0.442 238 L N 0.021 121.331 121.223 0.145 0.000 2.127 238 L HA -0.027 4.316 4.340 0.004 0.000 0.203 238 L C 1.849 178.866 176.870 0.245 0.000 1.080 238 L CA 1.319 56.245 54.840 0.144 0.000 0.768 238 L CB 0.264 42.431 42.059 0.181 0.000 0.924 238 L HN 0.171 nan 8.230 nan 0.000 0.444 239 V N -2.828 117.252 119.914 0.278 0.000 3.621 239 V HA 0.629 4.751 4.120 0.004 0.000 0.285 239 V C 0.855 177.083 176.094 0.225 0.000 1.346 239 V CA 0.070 62.570 62.300 0.334 0.000 1.104 239 V CB -1.017 31.045 31.823 0.398 0.000 0.913 239 V HN 0.558 nan 8.190 nan 0.000 0.432 240 G N 1.205 110.103 108.800 0.164 0.000 2.692 240 G HA2 -0.022 3.941 3.960 0.004 0.000 0.686 240 G HA3 -0.022 3.941 3.960 0.004 0.000 0.686 240 G C -0.258 174.696 174.900 0.090 0.000 1.243 240 G CA -0.334 44.833 45.100 0.111 0.000 0.782 240 G HN 1.245 nan 8.290 nan 0.000 0.625 241 T N 0.569 115.154 114.554 0.052 0.000 2.900 241 T HA 0.557 4.910 4.350 0.004 0.000 0.307 241 T C -1.962 172.748 174.700 0.016 0.000 1.065 241 T CA -0.610 61.505 62.100 0.024 0.000 1.105 241 T CB 1.025 69.885 68.868 -0.014 0.000 0.979 241 T HN 0.553 nan 8.240 nan 0.000 0.544 242 P HA 0.298 nan 4.420 nan 0.000 0.265 242 P C 0.582 177.858 177.300 -0.040 0.000 1.193 242 P CA -0.077 63.002 63.100 -0.035 0.000 0.765 242 P CB 0.142 31.768 31.700 -0.123 0.000 0.823 243 G N 1.186 109.973 108.800 -0.021 0.000 2.543 243 G HA2 0.379 4.342 3.960 0.004 0.000 0.290 243 G HA3 0.379 4.342 3.960 0.004 0.000 0.290 243 G C 1.106 175.983 174.900 -0.039 0.000 1.310 243 G CA -0.074 45.012 45.100 -0.023 0.000 1.025 243 G HN 0.456 nan 8.290 nan 0.000 0.502 244 A N -0.925 121.875 122.820 -0.033 0.000 1.940 244 A HA -0.112 4.211 4.320 0.004 0.000 0.219 244 A C 2.076 179.640 177.584 -0.034 0.000 1.176 244 A CA 2.248 54.262 52.037 -0.038 0.000 0.631 244 A CB -0.644 18.339 19.000 -0.028 0.000 0.814 244 A HN 0.812 nan 8.150 nan 0.000 0.446 245 E N -0.638 119.550 120.200 -0.021 0.000 2.058 245 E HA -0.225 4.127 4.350 0.004 0.000 0.194 245 E C 1.893 178.482 176.600 -0.017 0.000 0.997 245 E CA 1.552 57.944 56.400 -0.014 0.000 0.801 245 E CB -0.235 29.464 29.700 -0.002 0.000 0.746 245 E HN 0.445 nan 8.360 nan 0.000 0.450 246 L N 0.870 122.080 121.223 -0.022 0.000 2.056 246 L HA -0.071 4.272 4.340 0.004 0.000 0.207 246 L C 2.194 179.014 176.870 -0.084 0.000 1.078 246 L CA 1.373 56.194 54.840 -0.032 0.000 0.749 246 L CB -0.463 41.584 42.059 -0.019 0.000 0.901 246 L HN 0.249 nan 8.230 nan 0.000 0.433 247 L N -0.418 120.742 121.223 -0.106 0.000 2.079 247 L HA -0.273 4.070 4.340 0.004 0.000 0.210 247 L C 2.576 179.384 176.870 -0.104 0.000 1.081 247 L CA 1.518 56.272 54.840 -0.144 0.000 0.752 247 L CB -0.510 41.472 42.059 -0.127 0.000 0.896 247 L HN 0.283 nan 8.230 nan 0.000 0.433 248 K N -0.008 120.355 120.400 -0.062 0.000 2.280 248 K HA -0.162 4.160 4.320 0.004 0.000 0.202 248 K C 1.735 178.322 176.600 -0.021 0.000 1.047 248 K CA 1.079 57.343 56.287 -0.038 0.000 0.942 248 K CB 0.158 32.644 32.500 -0.024 0.000 0.739 248 K HN 0.293 nan 8.250 nan 0.000 0.457 249 K N -0.059 120.329 120.400 -0.020 0.000 2.361 249 K HA 0.151 4.473 4.320 0.004 0.000 0.194 249 K C 0.181 176.815 176.600 0.057 0.000 1.032 249 K CA -0.033 56.269 56.287 0.025 0.000 1.048 249 K CB 0.477 32.996 32.500 0.032 0.000 0.842 249 K HN 0.057 nan 8.250 nan 0.000 0.526 250 I N 2.044 122.596 120.570 -0.030 0.000 2.517 250 I HA -0.086 4.086 4.170 0.004 0.000 0.285 250 I C 1.053 177.164 176.117 -0.010 0.000 1.106 250 I CA -0.024 61.244 61.300 -0.053 0.000 1.402 250 I CB 1.404 39.218 38.000 -0.310 0.000 1.399 250 I HN 0.105 nan 8.210 nan 0.000 0.535 251 S N 3.188 118.911 115.700 0.038 0.000 2.357 251 S HA -0.074 4.399 4.470 0.004 0.000 0.221 251 S C 0.810 175.406 174.600 -0.008 0.000 1.031 251 S CA 0.363 58.570 58.200 0.013 0.000 0.982 251 S CB -0.145 63.013 63.200 -0.069 0.000 0.853 251 S HN 0.769 nan 8.310 nan 0.000 0.458 252 S N 2.212 117.913 115.700 0.001 0.000 2.510 252 S HA 0.180 4.653 4.470 0.004 0.000 0.279 252 S C 0.741 175.337 174.600 -0.008 0.000 1.284 252 S CA -0.513 57.691 58.200 0.007 0.000 1.059 252 S CB 1.250 64.477 63.200 0.045 0.000 0.901 252 S HN 0.511 nan 8.310 nan 0.000 0.491 253 E N 2.725 122.921 120.200 -0.006 0.000 2.150 253 E HA -0.145 4.207 4.350 0.004 0.000 0.193 253 E C 1.906 178.506 176.600 -0.000 0.000 0.985 253 E CA 1.051 57.444 56.400 -0.012 0.000 0.814 253 E CB -0.113 29.582 29.700 -0.007 0.000 0.752 253 E HN 0.667 nan 8.360 nan 0.000 0.466 254 S N -0.315 115.396 115.700 0.018 0.000 2.355 254 S HA -0.110 4.363 4.470 0.004 0.000 0.222 254 S C 2.018 176.664 174.600 0.076 0.000 1.031 254 S CA 1.141 59.366 58.200 0.041 0.000 0.993 254 S CB -0.315 62.906 63.200 0.035 0.000 0.859 254 S HN 0.455 nan 8.310 nan 0.000 0.453 255 A N 2.100 124.965 122.820 0.075 0.000 1.873 255 A HA -0.155 4.167 4.320 0.004 0.000 0.218 255 A C 2.233 179.793 177.584 -0.041 0.000 1.193 255 A CA 1.656 53.751 52.037 0.097 0.000 0.629 255 A CB -0.743 18.328 19.000 0.117 0.000 0.826 255 A HN 0.600 nan 8.150 nan 0.000 0.447 256 R N -0.731 119.702 120.500 -0.112 0.000 2.083 256 R HA -0.181 4.162 4.340 0.004 0.000 0.237 256 R C 2.112 178.361 176.300 -0.087 0.000 1.137 256 R CA 1.834 57.844 56.100 -0.150 0.000 0.951 256 R CB -0.566 29.663 30.300 -0.118 0.000 0.851 256 R HN 0.674 nan 8.270 nan 0.000 0.434 257 N N -0.347 118.339 118.700 -0.023 0.000 2.104 257 N HA -0.219 4.524 4.740 0.004 0.000 0.190 257 N C 1.598 177.127 175.510 0.032 0.000 1.024 257 N CA 1.248 54.300 53.050 0.003 0.000 0.853 257 N CB -0.184 38.320 38.487 0.029 0.000 1.008 257 N HN 0.223 nan 8.380 nan 0.000 0.424 258 Y N 1.105 121.389 120.300 -0.025 0.000 2.200 258 Y HA -0.014 4.539 4.550 0.004 0.000 0.290 258 Y C 1.803 177.697 175.900 -0.010 0.000 1.137 258 Y CA 1.117 59.217 58.100 -0.001 0.000 1.163 258 Y CB -0.393 38.086 38.460 0.033 0.000 0.988 258 Y HN 0.027 nan 8.280 nan 0.000 0.518 259 I N 0.489 120.913 120.570 -0.242 0.000 2.208 259 I HA -0.372 3.800 4.170 0.004 0.000 0.245 259 I C 2.232 178.185 176.117 -0.273 0.000 1.097 259 I CA 1.863 62.969 61.300 -0.323 0.000 1.363 259 I CB -0.427 37.402 38.000 -0.284 0.000 1.051 259 I HN 0.301 nan 8.210 nan 0.000 0.413 260 Q N -0.148 119.538 119.800 -0.189 0.000 2.437 260 Q HA -0.127 4.215 4.340 0.004 0.000 0.210 260 Q C 2.130 178.053 176.000 -0.129 0.000 0.972 260 Q CA 1.405 57.126 55.803 -0.136 0.000 0.903 260 Q CB -0.137 28.544 28.738 -0.095 0.000 0.967 260 Q HN 0.589 nan 8.270 nan 0.000 0.486 261 S N -0.501 115.098 115.700 -0.169 0.000 2.527 261 S HA 0.025 4.497 4.470 0.004 0.000 0.222 261 S C 0.676 175.184 174.600 -0.153 0.000 0.985 261 S CA -0.203 57.920 58.200 -0.129 0.000 0.921 261 S CB 0.132 63.283 63.200 -0.081 0.000 0.772 261 S HN 0.061 nan 8.310 nan 0.000 0.529 262 L N 2.661 123.749 121.223 -0.225 0.000 2.397 262 L HA 0.551 4.893 4.340 0.004 0.000 0.271 262 L C 0.828 177.641 176.870 -0.096 0.000 1.148 262 L CA -0.657 54.079 54.840 -0.174 0.000 0.825 262 L CB 0.021 41.955 42.059 -0.208 0.000 1.117 262 L HN 0.320 nan 8.230 nan 0.000 0.456 263 A N 3.917 126.702 122.820 -0.059 0.000 2.520 263 A HA 0.093 4.415 4.320 0.004 0.000 0.245 263 A C 0.564 178.128 177.584 -0.034 0.000 1.072 263 A CA -0.236 51.779 52.037 -0.037 0.000 0.761 263 A CB -0.159 18.830 19.000 -0.020 0.000 1.004 263 A HN 0.712 nan 8.150 nan 0.000 0.499 264 Q N 0.752 120.535 119.800 -0.028 0.000 2.386 264 Q HA 0.248 4.590 4.340 0.004 0.000 0.282 264 Q C -0.540 175.457 176.000 -0.005 0.000 1.050 264 Q CA 0.968 56.759 55.803 -0.020 0.000 0.918 264 Q CB 0.570 29.299 28.738 -0.016 0.000 1.266 264 Q HN 0.744 nan 8.270 nan 0.000 0.423 265 M N 3.855 123.459 119.600 0.006 0.000 2.322 265 M HA 0.361 4.844 4.480 0.004 0.000 0.286 265 M C -2.424 173.897 176.300 0.035 0.000 1.111 265 M CA -1.775 53.538 55.300 0.021 0.000 0.941 265 M CB 2.735 35.350 32.600 0.026 0.000 1.671 265 M HN 0.339 nan 8.290 nan 0.000 0.470 266 P HA 0.257 nan 4.420 nan 0.000 0.282 266 P C -1.336 176.011 177.300 0.079 0.000 1.259 266 P CA -0.601 62.530 63.100 0.052 0.000 0.826 266 P CB 0.944 32.670 31.700 0.043 0.000 1.064 267 K N 2.005 122.464 120.400 0.098 0.000 2.451 267 K HA 0.108 4.431 4.320 0.004 0.000 0.280 267 K C 0.363 177.057 176.600 0.156 0.000 1.020 267 K CA 0.040 56.418 56.287 0.151 0.000 1.008 267 K CB -0.055 32.532 32.500 0.145 0.000 0.917 267 K HN 0.406 nan 8.250 nan 0.000 0.478 268 M N 2.939 122.658 119.600 0.198 0.000 2.226 268 M HA 0.002 4.484 4.480 0.004 0.000 0.324 268 M C 0.567 177.025 176.300 0.264 0.000 1.112 268 M CA -0.288 55.113 55.300 0.168 0.000 1.176 268 M CB 0.434 33.087 32.600 0.087 0.000 1.430 268 M HN 0.574 nan 8.290 nan 0.000 0.462 269 N N 1.315 120.125 118.700 0.184 0.000 2.399 269 N HA 0.032 4.775 4.740 0.004 0.000 0.259 269 N C 0.020 175.710 175.510 0.300 0.000 1.160 269 N CA 0.203 53.378 53.050 0.208 0.000 0.946 269 N CB 0.226 38.781 38.487 0.112 0.000 1.156 269 N HN 0.438 nan 8.380 nan 0.000 0.489 270 F N 2.496 122.497 119.950 0.085 0.000 2.269 270 F HA -0.059 4.471 4.527 0.004 0.000 0.301 270 F C 2.247 178.151 175.800 0.173 0.000 1.082 270 F CA 0.888 58.991 58.000 0.172 0.000 1.360 270 F CB -0.802 38.310 39.000 0.187 0.000 1.041 270 F HN 0.676 nan 8.300 nan 0.000 0.512 271 A N 0.073 123.062 122.820 0.281 0.000 1.972 271 A HA -0.226 4.096 4.320 0.004 0.000 0.219 271 A C 2.018 179.662 177.584 0.100 0.000 1.169 271 A CA 1.978 54.118 52.037 0.171 0.000 0.635 271 A CB -1.010 18.053 19.000 0.106 0.000 0.810 271 A HN 0.498 nan 8.150 nan 0.000 0.446 272 N N -0.554 118.185 118.700 0.065 0.000 2.331 272 N HA -0.038 4.704 4.740 0.004 0.000 0.180 272 N C 1.360 176.813 175.510 -0.095 0.000 1.019 272 N CA 0.963 54.010 53.050 -0.006 0.000 0.881 272 N CB -0.006 38.476 38.487 -0.008 0.000 0.972 272 N HN 0.279 nan 8.380 nan 0.000 0.435 273 V N 0.004 119.823 119.914 -0.158 0.000 2.488 273 V HA -0.073 4.049 4.120 0.004 0.000 0.246 273 V C 0.241 175.927 176.094 -0.680 0.000 1.046 273 V CA 1.271 63.276 62.300 -0.491 0.000 1.053 273 V CB -0.258 31.117 31.823 -0.747 0.000 0.679 273 V HN 0.212 nan 8.190 nan 0.000 0.458 274 F N 0.053 119.951 119.950 -0.086 0.000 2.942 274 F HA 0.456 4.985 4.527 0.004 0.000 0.324 274 F C 0.531 176.306 175.800 -0.042 0.000 1.265 274 F CA -0.620 57.335 58.000 -0.075 0.000 1.255 274 F CB -0.210 38.746 39.000 -0.073 0.000 1.048 274 F HN -0.069 nan 8.300 nan 0.000 0.512 275 I N 1.199 121.783 120.570 0.023 0.000 2.775 275 I HA 0.062 4.234 4.170 0.004 0.000 0.290 275 I C 1.458 177.598 176.117 0.038 0.000 1.203 275 I CA 1.179 62.494 61.300 0.026 0.000 1.433 275 I CB 0.057 38.051 38.000 -0.010 0.000 1.354 275 I HN 0.698 nan 8.210 nan 0.000 0.579 276 G N 4.258 113.084 108.800 0.042 0.000 2.241 276 G HA2 -0.227 3.735 3.960 0.004 0.000 0.244 276 G HA3 -0.227 3.735 3.960 0.004 0.000 0.244 276 G C 0.423 175.353 174.900 0.050 0.000 0.998 276 G CA 0.051 45.175 45.100 0.039 0.000 0.621 276 G HN 0.994 nan 8.290 nan 0.000 0.519 277 A N 0.158 123.018 122.820 0.067 0.000 2.351 277 A HA 0.580 4.903 4.320 0.004 0.000 0.257 277 A C 0.730 178.335 177.584 0.035 0.000 1.087 277 A CA 0.399 52.469 52.037 0.054 0.000 0.798 277 A CB 0.243 19.278 19.000 0.058 0.000 1.033 277 A HN 0.878 nan 8.150 nan 0.000 0.488 278 N N 2.174 120.896 118.700 0.038 0.000 2.236 278 N HA -0.047 4.695 4.740 0.004 0.000 0.274 278 N C -1.341 174.164 175.510 -0.008 0.000 1.339 278 N CA -1.019 52.059 53.050 0.047 0.000 0.845 278 N CB 0.705 39.275 38.487 0.139 0.000 1.091 278 N HN 0.317 nan 8.380 nan 0.000 0.489 279 P HA -0.163 nan 4.420 nan 0.000 0.219 279 P C 1.475 178.765 177.300 -0.017 0.000 1.146 279 P CA 0.627 63.729 63.100 0.003 0.000 0.808 279 P CB 0.396 32.109 31.700 0.021 0.000 0.779 280 L N -0.079 121.150 121.223 0.011 0.000 2.109 280 L HA -0.019 4.324 4.340 0.004 0.000 0.207 280 L C 2.767 179.499 176.870 -0.229 0.000 1.086 280 L CA 1.547 56.424 54.840 0.061 0.000 0.760 280 L CB -2.029 40.158 42.059 0.214 0.000 0.910 280 L HN -0.058 nan 8.230 nan 0.000 0.437 281 A N -0.746 121.760 122.820 -0.523 0.000 1.865 281 A HA -0.173 4.150 4.320 0.004 0.000 0.217 281 A C 2.379 179.622 177.584 -0.569 0.000 1.191 281 A CA 2.098 53.539 52.037 -0.992 0.000 0.623 281 A CB -0.949 17.539 19.000 -0.852 0.000 0.826 281 A HN 0.207 nan 8.150 nan 0.000 0.444 282 V N 0.456 120.175 119.914 -0.325 0.000 2.343 282 V HA -0.281 3.841 4.120 0.004 0.000 0.247 282 V C 2.284 178.277 176.094 -0.169 0.000 1.051 282 V CA 2.508 64.683 62.300 -0.210 0.000 1.036 282 V CB -0.975 30.836 31.823 -0.020 0.000 0.654 282 V HN 0.763 nan 8.190 nan 0.000 0.451 283 D N -0.186 120.134 120.400 -0.134 0.000 2.104 283 D HA -0.213 4.429 4.640 0.004 0.000 0.194 283 D C 1.994 178.220 176.300 -0.124 0.000 0.994 283 D CA 1.327 55.284 54.000 -0.071 0.000 0.830 283 D CB -0.102 40.737 40.800 0.064 0.000 0.959 283 D HN 0.283 nan 8.370 nan 0.000 0.452 284 L N 0.287 121.320 121.223 -0.316 0.000 2.046 284 L HA -0.062 4.280 4.340 0.004 0.000 0.208 284 L C 2.063 178.755 176.870 -0.297 0.000 1.077 284 L CA 1.451 56.000 54.840 -0.485 0.000 0.747 284 L CB -0.601 40.923 42.059 -0.892 0.000 0.896 284 L HN 0.231 nan 8.230 nan 0.000 0.432 285 L N -0.549 120.488 121.223 -0.311 0.000 2.043 285 L HA -0.266 4.076 4.340 0.004 0.000 0.212 285 L C 2.489 179.284 176.870 -0.125 0.000 1.075 285 L CA 1.759 56.473 54.840 -0.211 0.000 0.752 285 L CB -0.656 41.231 42.059 -0.286 0.000 0.891 285 L HN 0.388 nan 8.230 nan 0.000 0.432 286 E N -0.098 119.925 120.200 -0.294 0.000 2.265 286 E HA -0.224 4.129 4.350 0.004 0.000 0.196 286 E C 2.026 178.471 176.600 -0.258 0.000 0.996 286 E CA 0.891 56.945 56.400 -0.577 0.000 0.832 286 E CB 0.015 29.318 29.700 -0.662 0.000 0.756 286 E HN 0.457 nan 8.360 nan 0.000 0.491 287 K N -0.129 120.185 120.400 -0.145 0.000 2.243 287 K HA 0.064 4.387 4.320 0.004 0.000 0.201 287 K C 1.919 178.517 176.600 -0.003 0.000 1.051 287 K CA 0.720 56.978 56.287 -0.048 0.000 0.970 287 K CB 0.205 32.705 32.500 -0.001 0.000 0.755 287 K HN 0.087 nan 8.250 nan 0.000 0.465 288 M N -0.037 119.546 119.600 -0.028 0.000 2.447 288 M HA 0.049 4.531 4.480 0.004 0.000 0.266 288 M C 0.592 176.903 176.300 0.018 0.000 1.120 288 M CA 0.830 56.134 55.300 0.006 0.000 1.166 288 M CB 0.330 32.901 32.600 -0.048 0.000 1.349 288 M HN -0.027 nan 8.290 nan 0.000 0.463 289 L N 1.840 123.039 121.223 -0.039 0.000 2.796 289 L HA 0.220 4.563 4.340 0.004 0.000 0.235 289 L C -0.826 176.187 176.870 0.239 0.000 1.344 289 L CA -0.594 54.186 54.840 -0.101 0.000 1.245 289 L CB -0.317 41.715 42.059 -0.045 0.000 1.556 289 L HN -0.053 nan 8.230 nan 0.000 0.423 290 V N 0.890 121.006 119.914 0.336 0.000 2.435 290 V HA 0.097 4.219 4.120 0.004 0.000 0.290 290 V C 0.959 177.321 176.094 0.447 0.000 1.030 290 V CA -0.518 61.974 62.300 0.319 0.000 0.881 290 V CB 2.367 34.298 31.823 0.180 0.000 0.983 290 V HN 0.373 nan 8.190 nan 0.000 0.445 291 L N 2.731 124.171 121.223 0.362 0.000 2.046 291 L HA 0.027 4.370 4.340 0.004 0.000 0.208 291 L C 1.235 178.214 176.870 0.181 0.000 1.077 291 L CA 1.684 56.681 54.840 0.261 0.000 0.747 291 L CB -0.174 42.014 42.059 0.216 0.000 0.896 291 L HN 0.771 nan 8.230 nan 0.000 0.432 292 D N -1.229 119.268 120.400 0.161 0.000 2.338 292 D HA 0.003 4.645 4.640 0.004 0.000 0.255 292 D C 1.360 177.740 176.300 0.133 0.000 1.237 292 D CA 0.698 54.774 54.000 0.126 0.000 0.883 292 D CB 1.335 42.190 40.800 0.091 0.000 1.087 292 D HN 0.332 nan 8.370 nan 0.000 0.485 293 S N 2.760 118.536 115.700 0.125 0.000 2.442 293 S HA -0.166 4.306 4.470 0.004 0.000 0.236 293 S C 1.046 175.707 174.600 0.102 0.000 1.007 293 S CA 0.648 58.922 58.200 0.124 0.000 0.965 293 S CB 0.083 63.349 63.200 0.110 0.000 0.773 293 S HN 0.444 nan 8.310 nan 0.000 0.504 294 D N 1.439 121.888 120.400 0.082 0.000 2.348 294 D HA 0.040 4.683 4.640 0.004 0.000 0.216 294 D C 1.432 177.771 176.300 0.065 0.000 0.970 294 D CA 0.721 54.759 54.000 0.062 0.000 0.889 294 D CB 0.021 40.847 40.800 0.044 0.000 0.912 294 D HN 0.446 nan 8.370 nan 0.000 0.524 295 K N 0.281 120.729 120.400 0.079 0.000 2.358 295 K HA 0.150 4.473 4.320 0.004 0.000 0.200 295 K C 0.724 177.377 176.600 0.087 0.000 1.030 295 K CA -0.222 56.109 56.287 0.073 0.000 1.097 295 K CB 1.184 33.725 32.500 0.069 0.000 0.862 295 K HN 0.047 nan 8.250 nan 0.000 0.534 296 R N 1.195 121.762 120.500 0.112 0.000 2.543 296 R HA 0.193 4.536 4.340 0.004 0.000 0.277 296 R C 0.442 176.805 176.300 0.106 0.000 1.074 296 R CA -0.221 55.956 56.100 0.129 0.000 1.076 296 R CB 0.583 30.987 30.300 0.174 0.000 0.993 296 R HN 0.076 nan 8.270 nan 0.000 0.459 297 I N 2.022 122.650 120.570 0.097 0.000 2.813 297 I HA -0.063 4.110 4.170 0.004 0.000 0.287 297 I C 0.714 176.898 176.117 0.111 0.000 1.196 297 I CA 0.421 61.779 61.300 0.096 0.000 1.421 297 I CB 0.842 38.898 38.000 0.093 0.000 1.365 297 I HN 0.717 nan 8.210 nan 0.000 0.591 298 T N 3.761 118.382 114.554 0.111 0.000 2.874 298 T HA 0.451 4.804 4.350 0.004 0.000 0.281 298 T C 1.084 175.861 174.700 0.129 0.000 0.994 298 T CA -0.187 61.990 62.100 0.129 0.000 1.015 298 T CB 1.621 70.559 68.868 0.117 0.000 1.028 298 T HN 0.728 nan 8.240 nan 0.000 0.523 299 A N 1.602 124.511 122.820 0.148 0.000 1.873 299 A HA 0.069 4.392 4.320 0.004 0.000 0.218 299 A C 2.701 180.323 177.584 0.063 0.000 1.193 299 A CA 2.347 54.428 52.037 0.073 0.000 0.629 299 A CB -1.687 17.311 19.000 -0.003 0.000 0.826 299 A HN 1.356 nan 8.150 nan 0.000 0.447 300 A N -0.861 122.011 122.820 0.087 0.000 1.892 300 A HA -0.291 4.032 4.320 0.004 0.000 0.218 300 A C 2.137 179.782 177.584 0.101 0.000 1.188 300 A CA 1.993 54.087 52.037 0.095 0.000 0.631 300 A CB -0.746 18.316 19.000 0.104 0.000 0.822 300 A HN 0.689 nan 8.150 nan 0.000 0.447 301 Q N -0.829 119.033 119.800 0.103 0.000 2.084 301 Q HA -0.099 4.244 4.340 0.004 0.000 0.202 301 Q C 2.409 178.489 176.000 0.134 0.000 0.978 301 Q CA 1.429 57.295 55.803 0.106 0.000 0.844 301 Q CB -0.420 28.379 28.738 0.102 0.000 0.898 301 Q HN 0.701 nan 8.270 nan 0.000 0.426 302 A N 0.782 123.692 122.820 0.150 0.000 1.972 302 A HA -0.153 4.169 4.320 0.004 0.000 0.219 302 A C 2.019 179.793 177.584 0.316 0.000 1.169 302 A CA 1.071 53.246 52.037 0.230 0.000 0.635 302 A CB -0.600 18.508 19.000 0.181 0.000 0.810 302 A HN 0.304 nan 8.150 nan 0.000 0.446 303 L N -1.091 120.216 121.223 0.141 0.000 2.201 303 L HA -0.121 4.221 4.340 0.004 0.000 0.212 303 L C 2.659 179.435 176.870 -0.156 0.000 1.105 303 L CA 0.843 55.733 54.840 0.083 0.000 0.775 303 L CB -0.267 41.845 42.059 0.088 0.000 0.913 303 L HN 0.419 nan 8.230 nan 0.000 0.440 304 A N -2.204 120.508 122.820 -0.180 0.000 2.251 304 A HA -0.051 4.272 4.320 0.004 0.000 0.209 304 A C 0.873 178.454 177.584 -0.005 0.000 1.187 304 A CA -0.102 51.742 52.037 -0.322 0.000 0.823 304 A CB -0.616 18.347 19.000 -0.062 0.000 0.846 304 A HN 0.299 nan 8.150 nan 0.000 0.486 305 H N 0.172 119.296 119.070 0.090 0.000 2.764 305 H HA 0.346 4.904 4.556 0.004 0.000 0.341 305 H C 1.404 176.764 175.328 0.053 0.000 1.072 305 H CA 0.400 56.499 56.048 0.085 0.000 1.444 305 H CB 1.266 31.091 29.762 0.106 0.000 1.458 305 H HN 0.152 nan 8.280 nan 0.000 0.572 306 A N 5.212 127.933 122.820 -0.165 0.000 2.032 306 A HA -0.279 4.044 4.320 0.004 0.000 0.221 306 A C 1.957 179.623 177.584 0.136 0.000 1.165 306 A CA 1.474 53.500 52.037 -0.019 0.000 0.645 306 A CB -1.012 17.916 19.000 -0.119 0.000 0.807 306 A HN 0.865 nan 8.150 nan 0.000 0.453 307 Y N -0.532 119.882 120.300 0.191 0.000 2.241 307 Y HA -0.216 4.336 4.550 0.004 0.000 0.286 307 Y C 0.945 176.662 175.900 -0.304 0.000 1.166 307 Y CA 1.626 59.594 58.100 -0.221 0.000 1.203 307 Y CB -0.311 37.800 38.460 -0.581 0.000 0.977 307 Y HN 0.324 nan 8.280 nan 0.000 0.529 308 F N -1.199 118.845 119.950 0.158 0.000 2.647 308 F HA 0.406 4.935 4.527 0.004 0.000 0.300 308 F C 1.888 177.715 175.800 0.046 0.000 1.106 308 F CA 0.048 58.100 58.000 0.088 0.000 1.313 308 F CB -0.885 38.255 39.000 0.233 0.000 1.007 308 F HN 0.043 nan 8.300 nan 0.000 0.536 309 A N 0.662 123.552 122.820 0.115 0.000 1.986 309 A HA -0.251 4.071 4.320 0.004 0.000 0.220 309 A C 2.348 179.908 177.584 -0.039 0.000 1.171 309 A CA 1.976 54.053 52.037 0.066 0.000 0.640 309 A CB -0.627 18.383 19.000 0.017 0.000 0.811 309 A HN 0.555 nan 8.150 nan 0.000 0.451 310 Q N -2.484 117.212 119.800 -0.174 0.000 2.436 310 Q HA -0.110 4.232 4.340 0.004 0.000 0.209 310 Q C 0.930 176.563 176.000 -0.613 0.000 0.965 310 Q CA 1.427 56.974 55.803 -0.427 0.000 0.910 310 Q CB -0.233 28.166 28.738 -0.565 0.000 0.980 310 Q HN 0.733 nan 8.270 nan 0.000 0.491 311 Y N -0.906 119.283 120.300 -0.185 0.000 2.452 311 Y HA 0.202 4.754 4.550 0.004 0.000 0.262 311 Y C 0.390 176.017 175.900 -0.456 0.000 1.089 311 Y CA -0.659 57.187 58.100 -0.422 0.000 1.262 311 Y CB 0.142 38.168 38.460 -0.723 0.000 1.236 311 Y HN 0.233 nan 8.280 nan 0.000 0.512 312 H N 1.792 120.768 119.070 -0.157 0.000 2.886 312 H HA 0.283 4.842 4.556 0.004 0.000 0.329 312 H C -0.952 174.427 175.328 0.085 0.000 1.044 312 H CA 0.175 56.260 56.048 0.062 0.000 1.456 312 H CB 0.421 30.294 29.762 0.186 0.000 1.464 312 H HN 0.064 nan 8.280 nan 0.000 0.573 313 D N 6.393 126.657 120.400 -0.227 0.000 2.365 313 D HA 0.149 4.791 4.640 0.004 0.000 0.235 313 D C -2.316 173.842 176.300 -0.236 0.000 1.368 313 D CA -1.868 51.986 54.000 -0.245 0.000 1.001 313 D CB 1.607 42.381 40.800 -0.043 0.000 1.364 313 D HN 0.346 nan 8.370 nan 0.000 0.577 314 P HA 0.023 nan 4.420 nan 0.000 0.229 314 P C 0.370 177.666 177.300 -0.007 0.000 1.160 314 P CA 0.503 63.531 63.100 -0.120 0.000 0.777 314 P CB 0.572 32.236 31.700 -0.060 0.000 0.814 315 D N -0.478 119.909 120.400 -0.021 0.000 2.349 315 D HA -0.043 4.600 4.640 0.004 0.000 0.224 315 D C 0.473 176.790 176.300 0.028 0.000 1.029 315 D CA 0.885 54.892 54.000 0.012 0.000 0.879 315 D CB -0.140 40.662 40.800 0.003 0.000 0.906 315 D HN 0.180 nan 8.370 nan 0.000 0.528 316 D N 0.384 120.807 120.400 0.039 0.000 2.819 316 D HA 0.059 4.702 4.640 0.004 0.000 0.326 316 D C -0.653 175.700 176.300 0.089 0.000 1.408 316 D CA -0.149 53.884 54.000 0.054 0.000 0.811 316 D CB 0.044 40.876 40.800 0.053 0.000 1.148 316 D HN -0.091 nan 8.370 nan 0.000 0.457 317 E N 1.550 121.812 120.200 0.104 0.000 3.568 317 E HA 0.233 4.585 4.350 0.004 0.000 0.213 317 E C -2.343 174.355 176.600 0.163 0.000 1.197 317 E CA -1.597 54.887 56.400 0.140 0.000 1.126 317 E CB 1.318 31.117 29.700 0.166 0.000 1.285 317 E HN 0.251 nan 8.360 nan 0.000 0.418 318 P HA 0.013 nan 4.420 nan 0.000 0.272 318 P C 0.137 177.631 177.300 0.323 0.000 1.230 318 P CA -0.283 62.947 63.100 0.216 0.000 0.788 318 P CB 0.992 32.800 31.700 0.181 0.000 0.949 319 V N -1.784 118.282 119.914 0.252 0.000 3.211 319 V HA 0.859 4.981 4.120 0.004 0.000 0.319 319 V C 0.042 176.237 176.094 0.169 0.000 1.096 319 V CA -1.227 61.187 62.300 0.190 0.000 1.029 319 V CB 0.653 32.531 31.823 0.093 0.000 1.137 319 V HN 0.716 nan 8.190 nan 0.000 0.453 320 A N 0.466 123.184 122.820 -0.170 0.000 2.303 320 A HA 0.574 4.897 4.320 0.004 0.000 0.317 320 A C -0.111 177.468 177.584 -0.009 0.000 1.149 320 A CA -0.588 51.265 52.037 -0.307 0.000 0.822 320 A CB 0.059 18.580 19.000 -0.799 0.000 1.131 320 A HN 0.953 nan 8.150 nan 0.000 0.493 321 D N 1.692 122.125 120.400 0.054 0.000 2.443 321 D HA 0.193 4.835 4.640 0.004 0.000 0.234 321 D C -2.211 174.243 176.300 0.257 0.000 1.172 321 D CA -0.143 53.936 54.000 0.133 0.000 0.878 321 D CB -0.068 40.801 40.800 0.115 0.000 1.204 321 D HN 0.227 nan 8.370 nan 0.000 0.453 322 P HA -0.034 nan 4.420 nan 0.000 0.264 322 P C -0.744 176.678 177.300 0.204 0.000 1.183 322 P CA 0.247 63.446 63.100 0.165 0.000 0.763 322 P CB 0.094 31.859 31.700 0.108 0.000 0.807 323 Y N 2.774 123.017 120.300 -0.094 0.000 2.338 323 Y HA 0.290 4.842 4.550 0.004 0.000 0.328 323 Y C -0.554 175.260 175.900 -0.145 0.000 0.965 323 Y CA -1.444 56.448 58.100 -0.347 0.000 1.208 323 Y CB 0.819 38.945 38.460 -0.556 0.000 1.132 323 Y HN 0.273 nan 8.280 nan 0.000 0.469 324 D N 5.205 125.362 120.400 -0.405 0.000 2.336 324 D HA 0.118 4.760 4.640 0.004 0.000 0.249 324 D C -0.287 175.764 176.300 -0.414 0.000 1.213 324 D CA 0.266 54.093 54.000 -0.288 0.000 0.870 324 D CB 1.043 41.791 40.800 -0.086 0.000 1.076 324 D HN 0.841 nan 8.370 nan 0.000 0.483 325 Q N 1.603 121.161 119.800 -0.402 0.000 2.172 325 Q HA 0.026 4.369 4.340 0.004 0.000 0.217 325 Q C 1.604 177.303 176.000 -0.502 0.000 0.832 325 Q CA -0.179 55.295 55.803 -0.549 0.000 1.010 325 Q CB 0.605 29.037 28.738 -0.510 0.000 1.133 325 Q HN 0.502 nan 8.270 nan 0.000 0.489 326 S N 0.382 115.952 115.700 -0.217 0.000 2.465 326 S HA -0.190 4.283 4.470 0.004 0.000 0.241 326 S C 1.704 176.279 174.600 -0.040 0.000 1.000 326 S CA 0.779 58.912 58.200 -0.113 0.000 0.964 326 S CB -0.723 62.461 63.200 -0.028 0.000 0.763 326 S HN 0.589 nan 8.310 nan 0.000 0.512 327 F N 1.859 121.859 119.950 0.084 0.000 2.333 327 F HA 0.154 4.683 4.527 0.004 0.000 0.300 327 F C 2.051 178.004 175.800 0.255 0.000 1.083 327 F CA 0.863 58.993 58.000 0.217 0.000 1.395 327 F CB -0.631 38.614 39.000 0.407 0.000 1.056 327 F HN 0.067 nan 8.300 nan 0.000 0.529 328 E N 0.835 120.705 120.200 -0.551 0.000 2.209 328 E HA -0.138 4.214 4.350 0.004 0.000 0.196 328 E C 2.089 178.685 176.600 -0.007 0.000 0.993 328 E CA 1.222 57.444 56.400 -0.297 0.000 0.819 328 E CB -0.395 29.048 29.700 -0.429 0.000 0.745 328 E HN 0.478 nan 8.360 nan 0.000 0.477 329 S N 0.218 115.918 115.700 0.001 0.000 2.593 329 S HA 0.064 4.537 4.470 0.004 0.000 0.217 329 S C 0.673 175.335 174.600 0.104 0.000 0.966 329 S CA -0.014 58.210 58.200 0.040 0.000 0.914 329 S CB 0.222 63.423 63.200 0.002 0.000 0.776 329 S HN 0.137 nan 8.310 nan 0.000 0.523 330 R N 1.728 122.346 120.500 0.197 0.000 2.490 330 R HA 0.306 4.648 4.340 0.004 0.000 0.278 330 R C -0.823 175.608 176.300 0.218 0.000 1.069 330 R CA -0.235 55.955 56.100 0.149 0.000 1.080 330 R CB 0.423 30.760 30.300 0.062 0.000 1.030 330 R HN 0.014 nan 8.270 nan 0.000 0.491 331 D N 3.115 123.574 120.400 0.098 0.000 2.460 331 D HA 0.303 4.945 4.640 0.004 0.000 0.232 331 D C -1.014 175.298 176.300 0.019 0.000 1.079 331 D CA -0.257 53.814 54.000 0.119 0.000 0.864 331 D CB 0.485 41.328 40.800 0.071 0.000 1.048 331 D HN 0.250 nan 8.370 nan 0.000 0.523 332 L N 2.534 123.779 121.223 0.036 0.000 2.333 332 L HA 0.526 4.868 4.340 0.004 0.000 0.263 332 L C -0.131 176.704 176.870 -0.058 0.000 1.014 332 L CA -1.314 53.376 54.840 -0.250 0.000 0.820 332 L CB 1.724 43.188 42.059 -0.991 0.000 1.352 332 L HN 0.191 nan 8.230 nan 0.000 0.421 333 L N 1.431 122.587 121.223 -0.112 0.000 2.436 333 L HA 0.234 4.576 4.340 0.004 0.000 0.265 333 L C 1.460 178.376 176.870 0.077 0.000 1.168 333 L CA -0.268 54.575 54.840 0.004 0.000 0.815 333 L CB 1.003 43.036 42.059 -0.042 0.000 1.109 333 L HN 0.606 nan 8.230 nan 0.000 0.462 334 I N 0.825 121.494 120.570 0.164 0.000 2.143 334 I HA -0.376 3.796 4.170 0.004 0.000 0.245 334 I C 1.750 177.931 176.117 0.106 0.000 1.068 334 I CA 1.564 62.990 61.300 0.210 0.000 1.326 334 I CB -0.185 37.894 38.000 0.132 0.000 1.028 334 I HN 0.772 nan 8.210 nan 0.000 0.412 335 D N 0.297 120.697 120.400 0.001 0.000 2.219 335 D HA -0.148 4.494 4.640 0.004 0.000 0.205 335 D C 2.077 178.322 176.300 -0.092 0.000 0.970 335 D CA 1.042 55.001 54.000 -0.067 0.000 0.851 335 D CB -0.095 40.661 40.800 -0.073 0.000 0.943 335 D HN 0.494 nan 8.370 nan 0.000 0.488 336 E N -0.305 119.814 120.200 -0.134 0.000 2.047 336 E HA -0.143 4.210 4.350 0.004 0.000 0.191 336 E C 2.079 178.514 176.600 -0.276 0.000 0.987 336 E CA 0.665 56.915 56.400 -0.251 0.000 0.799 336 E CB -0.148 29.328 29.700 -0.373 0.000 0.752 336 E HN 0.392 nan 8.360 nan 0.000 0.449 337 W N 1.675 122.931 121.300 -0.074 0.000 2.363 337 W HA -0.157 4.505 4.660 0.004 0.000 0.296 337 W C 2.464 178.984 176.519 0.002 0.000 1.212 337 W CA 0.858 58.161 57.345 -0.070 0.000 1.260 337 W CB 0.046 29.529 29.460 0.038 0.000 1.131 337 W HN 0.015 nan 8.180 nan 0.000 0.530 338 K N 0.083 120.559 120.400 0.126 0.000 2.116 338 K HA -0.151 4.172 4.320 0.004 0.000 0.203 338 K C 2.275 178.903 176.600 0.047 0.000 1.052 338 K CA 1.608 57.783 56.287 -0.185 0.000 0.952 338 K CB -0.434 31.631 32.500 -0.726 0.000 0.729 338 K HN -0.003 nan 8.250 nan 0.000 0.446 339 S N 0.340 116.048 115.700 0.013 0.000 2.406 339 S HA -0.054 4.418 4.470 0.004 0.000 0.228 339 S C 1.881 176.553 174.600 0.120 0.000 1.020 339 S CA 0.455 58.691 58.200 0.060 0.000 0.965 339 S CB -0.135 63.050 63.200 -0.026 0.000 0.798 339 S HN 0.278 nan 8.310 nan 0.000 0.488 340 L N 1.804 123.060 121.223 0.055 0.000 2.093 340 L HA 0.020 4.362 4.340 0.004 0.000 0.208 340 L C 2.630 179.684 176.870 0.306 0.000 1.085 340 L CA 1.860 56.734 54.840 0.057 0.000 0.755 340 L CB -1.898 39.999 42.059 -0.271 0.000 0.904 340 L HN 0.337 nan 8.230 nan 0.000 0.435 341 T N -1.649 113.166 114.554 0.434 0.000 2.708 341 T HA -0.261 4.091 4.350 0.004 0.000 0.266 341 T C 1.763 176.695 174.700 0.386 0.000 1.037 341 T CA 1.557 63.995 62.100 0.564 0.000 1.146 341 T CB -0.440 68.880 68.868 0.754 0.000 0.865 341 T HN 0.268 nan 8.240 nan 0.000 0.435 342 Y N 2.339 122.725 120.300 0.143 0.000 2.128 342 Y HA -0.211 4.341 4.550 0.004 0.000 0.284 342 Y C 2.080 177.914 175.900 -0.110 0.000 1.154 342 Y CA 1.538 59.479 58.100 -0.265 0.000 1.149 342 Y CB -0.500 37.695 38.460 -0.442 0.000 0.976 342 Y HN 0.149 nan 8.280 nan 0.000 0.505 343 D N 0.020 120.441 120.400 0.034 0.000 2.116 343 D HA -0.189 4.454 4.640 0.004 0.000 0.193 343 D C 2.047 178.341 176.300 -0.010 0.000 0.998 343 D CA 1.695 55.690 54.000 -0.010 0.000 0.836 343 D CB -0.211 40.636 40.800 0.078 0.000 0.951 343 D HN 0.441 nan 8.370 nan 0.000 0.449 344 E N 0.269 120.515 120.200 0.077 0.000 2.106 344 E HA -0.080 4.272 4.350 0.004 0.000 0.192 344 E C 2.482 179.115 176.600 0.055 0.000 0.984 344 E CA 0.246 56.699 56.400 0.089 0.000 0.806 344 E CB -0.288 29.484 29.700 0.120 0.000 0.750 344 E HN 0.185 nan 8.360 nan 0.000 0.458 345 V N 1.717 121.625 119.914 -0.010 0.000 2.287 345 V HA -0.251 3.872 4.120 0.004 0.000 0.248 345 V C 2.337 178.392 176.094 -0.065 0.000 1.053 345 V CA 1.302 63.573 62.300 -0.049 0.000 1.027 345 V CB -0.438 31.312 31.823 -0.122 0.000 0.646 345 V HN 0.172 nan 8.190 nan 0.000 0.447 346 I N 1.361 121.799 120.570 -0.221 0.000 2.286 346 I HA -0.143 4.029 4.170 0.004 0.000 0.248 346 I C 2.405 178.501 176.117 -0.035 0.000 1.115 346 I CA 2.054 63.242 61.300 -0.187 0.000 1.392 346 I CB -1.312 36.514 38.000 -0.289 0.000 1.065 346 I HN 0.527 nan 8.210 nan 0.000 0.418 347 S N -0.294 115.409 115.700 0.004 0.000 2.631 347 S HA 0.025 4.498 4.470 0.004 0.000 0.217 347 S C 0.668 175.322 174.600 0.090 0.000 0.958 347 S CA -0.500 57.724 58.200 0.039 0.000 0.920 347 S CB -1.082 62.139 63.200 0.036 0.000 0.776 347 S HN 0.207 nan 8.310 nan 0.000 0.517 348 F N 3.103 123.048 119.950 -0.007 0.000 2.578 348 F HA 0.394 4.924 4.527 0.004 0.000 0.381 348 F C -0.345 175.465 175.800 0.017 0.000 1.069 348 F CA -0.593 57.414 58.000 0.013 0.000 1.231 348 F CB 0.558 39.574 39.000 0.026 0.000 1.086 348 F HN -0.055 nan 8.300 nan 0.000 0.564 349 V N 8.700 128.149 119.914 -0.775 0.000 2.370 349 V HA 0.340 4.462 4.120 0.004 0.000 0.283 349 V C -1.927 173.467 176.094 -1.167 0.000 1.023 349 V CA -1.803 60.080 62.300 -0.695 0.000 0.857 349 V CB 1.053 32.675 31.823 -0.335 0.000 0.985 349 V HN 0.672 nan 8.190 nan 0.000 0.443 350 P HA 0.256 nan 4.420 nan 0.000 0.269 350 P C -2.620 174.543 177.300 -0.228 0.000 1.215 350 P CA -1.347 61.498 63.100 -0.424 0.000 0.780 350 P CB -0.364 31.335 31.700 -0.001 0.000 0.898 351 P HA 0.120 nan 4.420 nan 0.000 0.266 351 P C -2.144 175.141 177.300 -0.024 0.000 1.186 351 P CA -0.395 62.683 63.100 -0.036 0.000 0.767 351 P CB -1.309 30.404 31.700 0.022 0.000 0.820 352 P HA -0.052 nan 4.420 nan 0.000 0.269 352 P C -0.705 176.596 177.300 0.002 0.000 1.211 352 P CA -0.036 63.055 63.100 -0.015 0.000 0.781 352 P CB 0.123 31.816 31.700 -0.012 0.000 0.877 353 L N 0.000 121.220 121.223 -0.004 0.000 2.949 353 L HA 0.000 4.342 4.340 0.004 0.000 0.249 353 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 353 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 353 L HN 0.000 nan 8.230 nan 0.000 0.502