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 1tib_1_A DATA FIRST_RESID 1 DATA SEQUENCE EVSQDLFNQF NLFAQYSAAA YcGKNNDAPA GTNITcTGNA cPEVEKADAT DATA SEQUENCE FLYSFEDSGV GDVTGFLALD NTNKLIVLSF RGSRSIENWI GNLNFDLKEI DATA SEQUENCE NDICSGCRGH DGFTSSWRSV ADTLRQKVED AVREHPDYRV VFTGHSLGGA DATA SEQUENCE LATVAGADLR GNGYDIDVFS YGAPRVGNRA FAEFLTVQTG GTLYRITHTN DATA SEQUENCE DIVPRLPPRE FGYSHSSPEY WIKSGTLVPV TRNDIVKIEG IDATGGNNQP DATA SEQUENCE NIPDIPAHLW YFGLIGTcL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.694 176.600 0.156 0.000 1.382 1 E CA 0.000 56.472 56.400 0.120 0.000 0.976 1 E CB 0.000 29.744 29.700 0.073 0.000 0.812 2 V N -0.185 119.827 119.914 0.163 0.000 3.113 2 V HA 0.794 4.914 4.120 0.000 0.000 0.316 2 V C 0.459 176.602 176.094 0.081 0.000 1.125 2 V CA -0.387 62.011 62.300 0.163 0.000 1.026 2 V CB 1.535 33.486 31.823 0.213 0.000 1.080 2 V HN 0.730 nan 8.190 nan 0.000 0.444 3 S N 0.393 116.120 115.700 0.046 0.000 2.589 3 S HA 0.137 4.607 4.470 0.000 0.000 0.265 3 S C 0.883 175.492 174.600 0.014 0.000 1.342 3 S CA 0.884 59.092 58.200 0.014 0.000 1.005 3 S CB 1.007 64.206 63.200 -0.001 0.000 0.909 3 S HN 1.026 nan 8.310 nan 0.000 0.555 4 Q N 0.482 120.285 119.800 0.005 0.000 2.123 4 Q HA -0.092 4.249 4.340 0.000 0.000 0.199 4 Q C 1.669 177.696 176.000 0.044 0.000 0.966 4 Q CA 2.073 57.895 55.803 0.031 0.000 0.845 4 Q CB -0.593 28.142 28.738 -0.006 0.000 0.907 4 Q HN 0.898 nan 8.270 nan 0.000 0.439 5 D N -0.424 119.966 120.400 -0.015 0.000 2.104 5 D HA -0.177 4.463 4.640 0.000 0.000 0.194 5 D C 1.799 178.015 176.300 -0.139 0.000 0.994 5 D CA 1.064 55.030 54.000 -0.057 0.000 0.830 5 D CB -0.015 40.760 40.800 -0.042 0.000 0.959 5 D HN 0.361 nan 8.370 nan 0.000 0.452 6 L N -0.180 120.916 121.223 -0.212 0.000 2.109 6 L HA -0.124 4.216 4.340 0.000 0.000 0.207 6 L C 2.531 178.968 176.870 -0.723 0.000 1.086 6 L CA 0.583 55.111 54.840 -0.521 0.000 0.760 6 L CB -0.412 41.261 42.059 -0.643 0.000 0.910 6 L HN 0.057 nan 8.230 nan 0.000 0.437 7 F N 1.331 121.009 119.950 -0.454 0.000 2.095 7 F HA -0.281 4.247 4.527 0.000 0.000 0.298 7 F C 2.272 177.946 175.800 -0.211 0.000 1.104 7 F CA 1.829 59.706 58.000 -0.205 0.000 1.232 7 F CB -0.261 38.730 39.000 -0.016 0.000 0.987 7 F HN 0.142 nan 8.300 nan 0.000 0.475 8 N N 0.479 119.067 118.700 -0.187 0.000 2.120 8 N HA -0.184 4.557 4.740 0.000 0.000 0.188 8 N C 1.852 177.106 175.510 -0.427 0.000 1.024 8 N CA 1.605 54.490 53.050 -0.275 0.000 0.852 8 N CB -0.604 37.812 38.487 -0.118 0.000 1.003 8 N HN 0.528 nan 8.380 nan 0.000 0.424 9 Q N -0.671 118.897 119.800 -0.387 0.000 2.084 9 Q HA -0.061 4.279 4.340 0.000 0.000 0.202 9 Q C 1.578 177.337 176.000 -0.402 0.000 0.978 9 Q CA 0.920 56.482 55.803 -0.401 0.000 0.844 9 Q CB -0.144 28.479 28.738 -0.192 0.000 0.898 9 Q HN 0.292 nan 8.270 nan 0.000 0.426 10 F N 1.083 120.765 119.950 -0.445 0.000 2.134 10 F HA -0.185 4.342 4.527 0.001 0.000 0.299 10 F C 2.141 177.360 175.800 -0.967 0.000 1.097 10 F CA 1.233 58.975 58.000 -0.429 0.000 1.264 10 F CB -1.105 37.721 39.000 -0.289 0.000 1.001 10 F HN 0.168 nan 8.300 nan 0.000 0.479 11 N N 0.521 118.530 118.700 -1.152 0.000 2.106 11 N HA -0.171 4.569 4.740 0.000 0.000 0.188 11 N C 1.832 176.882 175.510 -0.766 0.000 1.029 11 N CA 0.967 53.288 53.050 -1.216 0.000 0.848 11 N CB -0.337 37.530 38.487 -1.033 0.000 1.007 11 N HN 0.164 nan 8.380 nan 0.000 0.423 12 L N -0.488 120.306 121.223 -0.715 0.000 1.994 12 L HA -0.012 4.328 4.340 0.000 0.000 0.208 12 L C 1.590 178.038 176.870 -0.703 0.000 1.071 12 L CA 1.708 56.109 54.840 -0.732 0.000 0.745 12 L CB -0.867 40.702 42.059 -0.816 0.000 0.892 12 L HN 0.125 nan 8.230 nan 0.000 0.431 13 F N 0.021 119.795 119.950 -0.293 0.000 2.293 13 F HA 0.004 4.531 4.527 0.000 0.000 0.300 13 F C 2.500 178.131 175.800 -0.283 0.000 1.086 13 F CA 0.773 58.684 58.000 -0.148 0.000 1.375 13 F CB -1.458 37.368 39.000 -0.289 0.000 1.045 13 F HN 0.206 nan 8.300 nan 0.000 0.516 14 A N -0.235 122.223 122.820 -0.602 0.000 1.902 14 A HA -0.214 4.106 4.320 0.000 0.000 0.217 14 A C 2.178 179.466 177.584 -0.493 0.000 1.181 14 A CA 1.564 53.009 52.037 -0.987 0.000 0.623 14 A CB -0.675 17.829 19.000 -0.827 0.000 0.818 14 A HN 0.435 nan 8.150 nan 0.000 0.443 15 Q N -1.991 117.574 119.800 -0.393 0.000 2.123 15 Q HA -0.132 4.209 4.340 0.000 0.000 0.199 15 Q C 1.894 177.772 176.000 -0.204 0.000 0.966 15 Q CA 1.403 57.019 55.803 -0.313 0.000 0.845 15 Q CB -0.269 28.242 28.738 -0.379 0.000 0.907 15 Q HN 0.795 nan 8.270 nan 0.000 0.439 16 Y N 0.719 120.952 120.300 -0.111 0.000 2.181 16 Y HA -0.211 4.339 4.550 0.000 0.000 0.288 16 Y C 2.664 178.610 175.900 0.076 0.000 1.146 16 Y CA 1.394 59.536 58.100 0.069 0.000 1.164 16 Y CB -0.100 38.453 38.460 0.156 0.000 0.982 16 Y HN 0.024 nan 8.280 nan 0.000 0.515 17 S N -0.471 115.316 115.700 0.145 0.000 2.368 17 S HA -0.201 4.269 4.470 0.000 0.000 0.224 17 S C 2.318 177.004 174.600 0.143 0.000 1.029 17 S CA 0.943 59.208 58.200 0.107 0.000 0.988 17 S CB -0.622 62.621 63.200 0.070 0.000 0.838 17 S HN 0.518 nan 8.310 nan 0.000 0.462 18 A N 1.490 124.341 122.820 0.052 0.000 1.933 18 A HA 0.108 4.428 4.320 0.000 0.000 0.218 18 A C 2.307 179.995 177.584 0.172 0.000 1.175 18 A CA 1.642 53.719 52.037 0.067 0.000 0.628 18 A CB -0.959 17.974 19.000 -0.112 0.000 0.814 18 A HN 0.514 nan 8.150 nan 0.000 0.444 19 A N -0.275 122.635 122.820 0.150 0.000 2.015 19 A HA 0.230 4.550 4.320 0.000 0.000 0.219 19 A C 2.363 180.168 177.584 0.369 0.000 1.163 19 A CA 1.666 53.823 52.037 0.199 0.000 0.646 19 A CB -0.779 18.310 19.000 0.148 0.000 0.806 19 A HN 1.033 nan 8.150 nan 0.000 0.448 20 A N -1.497 121.549 122.820 0.376 0.000 2.019 20 A HA -0.059 4.261 4.320 0.000 0.000 0.219 20 A C 1.907 179.500 177.584 0.015 0.000 1.164 20 A CA 1.338 53.483 52.037 0.180 0.000 0.644 20 A CB -0.691 18.216 19.000 -0.154 0.000 0.805 20 A HN 0.608 nan 8.150 nan 0.000 0.449 21 Y N -0.531 119.825 120.300 0.094 0.000 2.457 21 Y HA -0.010 4.540 4.550 0.000 0.000 0.292 21 Y C 1.246 177.177 175.900 0.052 0.000 1.125 21 Y CA -0.297 57.842 58.100 0.064 0.000 1.254 21 Y CB -0.522 37.964 38.460 0.043 0.000 1.012 21 Y HN 0.232 nan 8.280 nan 0.000 0.555 22 c N 1.271 119.985 118.600 0.189 0.000 2.627 22 c HA 0.229 4.799 4.570 0.000 0.000 0.404 22 c C 2.260 176.394 174.090 0.073 0.000 1.340 22 c CA -0.315 56.079 56.329 0.108 0.000 1.758 22 c CB 0.130 42.683 42.510 0.072 0.000 2.501 22 c HN 0.760 nan 8.230 nan 0.000 0.588 23 G N 2.589 111.421 108.800 0.052 0.000 2.469 23 G HA2 -0.241 3.719 3.960 0.000 0.000 0.219 23 G HA3 -0.241 3.719 3.960 0.000 0.000 0.219 23 G C 1.572 176.460 174.900 -0.020 0.000 1.150 23 G CA 0.614 45.725 45.100 0.019 0.000 0.763 23 G HN 0.817 nan 8.290 nan 0.000 0.561 24 K N 0.114 120.502 120.400 -0.020 0.000 2.442 24 K HA -0.004 4.316 4.320 0.000 0.000 0.198 24 K C 1.775 178.314 176.600 -0.102 0.000 1.044 24 K CA 0.770 57.025 56.287 -0.055 0.000 0.948 24 K CB -0.099 32.384 32.500 -0.028 0.000 0.762 24 K HN 0.405 nan 8.250 nan 0.000 0.472 25 N N -0.280 118.387 118.700 -0.055 0.000 2.336 25 N HA 0.007 4.747 4.740 0.000 0.000 0.189 25 N C 0.294 175.721 175.510 -0.138 0.000 1.113 25 N CA 0.177 53.209 53.050 -0.030 0.000 0.858 25 N CB 0.311 38.875 38.487 0.127 0.000 0.970 25 N HN 0.251 nan 8.380 nan 0.000 0.471 26 N N 0.057 118.660 118.700 -0.162 0.000 2.184 26 N HA -0.011 4.729 4.740 0.000 0.000 0.206 26 N C -0.197 175.167 175.510 -0.244 0.000 1.151 26 N CA 0.186 53.115 53.050 -0.201 0.000 0.878 26 N CB 0.567 38.978 38.487 -0.126 0.000 1.014 26 N HN 0.243 nan 8.380 nan 0.000 0.512 27 D N 0.055 120.297 120.400 -0.264 0.000 2.582 27 D HA 0.117 4.758 4.640 0.000 0.000 0.246 27 D C -0.183 175.947 176.300 -0.285 0.000 1.334 27 D CA -0.334 53.531 54.000 -0.225 0.000 0.805 27 D CB -0.150 40.573 40.800 -0.130 0.000 1.087 27 D HN -0.003 nan 8.370 nan 0.000 0.499 28 A N 1.758 124.289 122.820 -0.483 0.000 2.388 28 A HA 0.563 4.883 4.320 0.000 0.000 0.257 28 A C -2.311 175.026 177.584 -0.410 0.000 1.095 28 A CA -0.938 50.776 52.037 -0.538 0.000 0.791 28 A CB 0.114 18.447 19.000 -1.111 0.000 1.029 28 A HN 0.073 nan 8.150 nan 0.000 0.489 29 P HA 0.344 nan 4.420 nan 0.000 0.272 29 P C -0.070 177.231 177.300 0.001 0.000 1.223 29 P CA -0.063 62.994 63.100 -0.072 0.000 0.784 29 P CB 0.601 32.288 31.700 -0.021 0.000 0.923 30 A N 1.720 124.583 122.820 0.071 0.000 2.520 30 A HA 0.418 4.738 4.320 0.000 0.000 0.235 30 A C 1.527 179.195 177.584 0.141 0.000 1.065 30 A CA 0.768 52.896 52.037 0.151 0.000 0.764 30 A CB -1.371 17.720 19.000 0.152 0.000 1.002 30 A HN 0.911 nan 8.150 nan 0.000 0.502 31 G N 0.743 109.643 108.800 0.166 0.000 2.199 31 G HA2 -0.195 3.765 3.960 0.000 0.000 0.254 31 G HA3 -0.195 3.765 3.960 0.000 0.000 0.254 31 G C 0.602 175.570 174.900 0.113 0.000 0.982 31 G CA 1.281 46.450 45.100 0.117 0.000 0.632 31 G HN 2.130 nan 8.290 nan 0.000 0.529 32 T N -1.132 113.530 114.554 0.180 0.000 2.902 32 T HA 0.570 4.920 4.350 0.000 0.000 0.280 32 T C 0.213 175.007 174.700 0.158 0.000 0.992 32 T CA -0.094 62.101 62.100 0.159 0.000 1.015 32 T CB 1.399 70.353 68.868 0.143 0.000 1.044 32 T HN 0.376 nan 8.240 nan 0.000 0.520 33 N N 0.440 119.172 118.700 0.053 0.000 2.530 33 N HA 0.325 5.065 4.740 0.000 0.000 0.273 33 N C -0.358 175.070 175.510 -0.137 0.000 1.173 33 N CA -0.565 52.440 53.050 -0.075 0.000 0.967 33 N CB 0.555 39.003 38.487 -0.065 0.000 1.109 33 N HN 0.538 nan 8.380 nan 0.000 0.453 34 I N 1.755 122.069 120.570 -0.427 0.000 2.452 34 I HA 0.092 4.262 4.170 0.000 0.000 0.287 34 I C 0.567 176.527 176.117 -0.262 0.000 1.079 34 I CA 0.057 61.023 61.300 -0.556 0.000 1.387 34 I CB 0.071 37.526 38.000 -0.910 0.000 1.404 34 I HN 0.600 nan 8.210 nan 0.000 0.522 35 T N 2.390 116.864 114.554 -0.133 0.000 2.896 35 T HA 0.599 4.949 4.350 0.000 0.000 0.297 35 T C -0.840 173.812 174.700 -0.080 0.000 1.108 35 T CA -0.738 61.297 62.100 -0.108 0.000 1.004 35 T CB 1.688 70.515 68.868 -0.068 0.000 1.159 35 T HN 0.513 nan 8.240 nan 0.000 0.499 36 c N 2.527 121.079 118.600 -0.081 0.000 2.455 36 c HA 0.819 5.389 4.570 0.000 0.000 0.320 36 c C 0.996 175.061 174.090 -0.042 0.000 1.226 36 c CA -0.617 55.679 56.329 -0.056 0.000 1.569 36 c CB 1.135 43.599 42.510 -0.076 0.000 2.200 36 c HN 1.172 nan 8.230 nan 0.000 0.491 37 T N -0.578 113.962 114.554 -0.023 0.000 2.868 37 T HA 0.494 4.844 4.350 0.000 0.000 0.292 37 T C 1.055 175.741 174.700 -0.024 0.000 1.028 37 T CA 0.643 62.731 62.100 -0.020 0.000 1.059 37 T CB 0.880 69.743 68.868 -0.008 0.000 0.991 37 T HN 2.058 nan 8.240 nan 0.000 0.531 38 G N 1.805 110.592 108.800 -0.022 0.000 2.305 38 G HA2 -0.356 3.605 3.960 0.000 0.000 0.287 38 G HA3 -0.356 3.605 3.960 0.000 0.000 0.287 38 G C 0.368 175.249 174.900 -0.031 0.000 1.036 38 G CA 0.452 45.540 45.100 -0.020 0.000 0.887 38 G HN 1.554 nan 8.290 nan 0.000 0.505 39 N N -2.451 116.223 118.700 -0.043 0.000 2.735 39 N HA -0.193 4.547 4.740 0.000 0.000 0.248 39 N C 1.575 177.038 175.510 -0.078 0.000 1.083 39 N CA 1.997 55.011 53.050 -0.059 0.000 0.703 39 N CB -1.080 37.380 38.487 -0.045 0.000 1.005 39 N HN 1.525 nan 8.380 nan 0.000 0.550 40 A N -0.757 122.014 122.820 -0.082 0.000 2.119 40 A HA 0.155 4.475 4.320 0.000 0.000 0.216 40 A C 1.329 178.826 177.584 -0.144 0.000 1.152 40 A CA 1.102 53.077 52.037 -0.104 0.000 0.708 40 A CB -0.159 18.796 19.000 -0.076 0.000 0.805 40 A HN 1.108 nan 8.150 nan 0.000 0.460 41 c N -3.758 114.749 118.600 -0.156 0.000 3.319 41 c HA 0.468 5.038 4.570 0.000 0.000 0.200 41 c C -1.477 172.477 174.090 -0.227 0.000 1.332 41 c CA -1.057 55.141 56.329 -0.219 0.000 1.170 41 c CB 0.384 42.755 42.510 -0.233 0.000 1.855 41 c HN 0.265 nan 8.230 nan 0.000 0.593 42 P HA -0.114 nan 4.420 nan 0.000 0.218 42 P C 1.389 178.570 177.300 -0.199 0.000 1.149 42 P CA 1.828 64.828 63.100 -0.168 0.000 0.817 42 P CB 0.338 31.962 31.700 -0.127 0.000 0.785 43 E N -0.072 119.981 120.200 -0.245 0.000 2.152 43 E HA -0.058 4.293 4.350 0.000 0.000 0.192 43 E C 2.254 178.660 176.600 -0.325 0.000 0.983 43 E CA 0.608 56.847 56.400 -0.269 0.000 0.818 43 E CB -1.069 28.442 29.700 -0.314 0.000 0.758 43 E HN 0.140 nan 8.360 nan 0.000 0.467 44 V N 1.730 121.385 119.914 -0.432 0.000 2.261 44 V HA -0.252 3.869 4.120 0.000 0.000 0.246 44 V C 2.175 178.068 176.094 -0.335 0.000 1.047 44 V CA 1.975 63.943 62.300 -0.553 0.000 1.015 44 V CB -0.496 30.890 31.823 -0.728 0.000 0.642 44 V HN 0.249 nan 8.190 nan 0.000 0.446 45 E N -0.133 119.907 120.200 -0.267 0.000 2.153 45 E HA -0.232 4.118 4.350 0.000 0.000 0.194 45 E C 2.251 178.758 176.600 -0.155 0.000 0.988 45 E CA 1.096 57.380 56.400 -0.192 0.000 0.811 45 E CB -0.141 29.463 29.700 -0.160 0.000 0.746 45 E HN 0.563 nan 8.360 nan 0.000 0.466 46 K N 0.465 120.771 120.400 -0.156 0.000 2.148 46 K HA -0.034 4.286 4.320 0.000 0.000 0.204 46 K C 1.971 178.500 176.600 -0.118 0.000 1.050 46 K CA 0.978 57.190 56.287 -0.126 0.000 0.942 46 K CB 0.035 32.461 32.500 -0.125 0.000 0.724 46 K HN 0.024 nan 8.250 nan 0.000 0.446 47 A N 1.200 123.937 122.820 -0.138 0.000 2.168 47 A HA -0.099 4.222 4.320 0.000 0.000 0.215 47 A C -0.273 177.258 177.584 -0.087 0.000 1.152 47 A CA 0.770 52.742 52.037 -0.110 0.000 0.716 47 A CB -0.179 18.753 19.000 -0.113 0.000 0.794 47 A HN 0.392 nan 8.150 nan 0.000 0.465 48 D N -1.020 119.320 120.400 -0.101 0.000 2.697 48 D HA -0.163 4.477 4.640 0.000 0.000 0.238 48 D C 0.294 176.541 176.300 -0.090 0.000 1.152 48 D CA 0.893 54.838 54.000 -0.092 0.000 0.666 48 D CB -1.701 39.061 40.800 -0.063 0.000 1.037 48 D HN 0.691 nan 8.370 nan 0.000 0.423 49 A N 0.918 123.670 122.820 -0.114 0.000 2.425 49 A HA 0.556 4.876 4.320 0.000 0.000 0.249 49 A C 1.040 178.500 177.584 -0.206 0.000 1.084 49 A CA 0.519 52.498 52.037 -0.097 0.000 0.781 49 A CB 0.754 19.751 19.000 -0.005 0.000 1.019 49 A HN 0.337 nan 8.150 nan 0.000 0.490 50 T N -0.851 113.597 114.554 -0.177 0.000 2.916 50 T HA 0.705 5.056 4.350 0.000 0.000 0.292 50 T C -0.440 174.125 174.700 -0.225 0.000 1.055 50 T CA -0.596 61.383 62.100 -0.202 0.000 1.009 50 T CB 0.751 69.594 68.868 -0.041 0.000 1.118 50 T HN 0.269 nan 8.240 nan 0.000 0.497 51 F N 0.800 120.735 119.950 -0.025 0.000 2.418 51 F HA 0.456 4.983 4.527 0.001 0.000 0.341 51 F C 1.301 177.147 175.800 0.077 0.000 1.120 51 F CA -0.864 57.145 58.000 0.015 0.000 1.232 51 F CB 0.612 39.598 39.000 -0.023 0.000 1.175 51 F HN 0.423 nan 8.300 nan 0.000 0.569 52 L N 1.152 122.574 121.223 0.332 0.000 2.349 52 L HA 0.160 4.501 4.340 0.000 0.000 0.200 52 L C -0.891 176.204 176.870 0.376 0.000 1.064 52 L CA 0.199 55.205 54.840 0.277 0.000 0.821 52 L CB 0.352 42.546 42.059 0.225 0.000 1.027 52 L HN 0.600 nan 8.230 nan 0.000 0.476 53 Y N -0.207 120.260 120.300 0.278 0.000 2.474 53 Y HA 0.405 4.955 4.550 0.000 0.000 0.326 53 Y C -1.065 175.023 175.900 0.313 0.000 1.160 53 Y CA -1.443 56.807 58.100 0.251 0.000 1.056 53 Y CB 1.481 40.078 38.460 0.228 0.000 1.330 53 Y HN -0.031 nan 8.280 nan 0.000 0.447 54 S N 5.152 120.669 115.700 -0.305 0.000 2.526 54 S HA 0.908 5.378 4.470 0.000 0.000 0.293 54 S C -1.432 172.834 174.600 -0.555 0.000 1.092 54 S CA -0.595 57.369 58.200 -0.394 0.000 0.980 54 S CB 1.629 64.522 63.200 -0.513 0.000 1.048 54 S HN 0.807 nan 8.310 nan 0.000 0.483 55 F N -0.525 119.170 119.950 -0.425 0.000 2.578 55 F HA 0.844 5.371 4.527 0.000 0.000 0.311 55 F C -0.665 175.062 175.800 -0.121 0.000 1.094 55 F CA -0.954 56.853 58.000 -0.323 0.000 0.923 55 F CB 1.554 40.397 39.000 -0.262 0.000 1.230 55 F HN 0.804 nan 8.300 nan 0.000 0.450 56 E N 0.926 121.172 120.200 0.077 0.000 2.292 56 E HA 0.328 4.678 4.350 0.000 0.000 0.272 56 E C -1.334 175.334 176.600 0.113 0.000 0.881 56 E CA -0.992 55.438 56.400 0.051 0.000 0.754 56 E CB 1.875 31.571 29.700 -0.006 0.000 1.201 56 E HN 0.739 nan 8.360 nan 0.000 0.425 57 D N 1.491 121.969 120.400 0.129 0.000 2.735 57 D HA -0.160 4.481 4.640 0.000 0.000 0.235 57 D C -1.181 175.198 176.300 0.133 0.000 1.175 57 D CA 1.016 55.092 54.000 0.126 0.000 0.683 57 D CB -0.899 39.954 40.800 0.088 0.000 1.008 57 D HN 0.429 nan 8.370 nan 0.000 0.416 58 S N -0.377 115.429 115.700 0.177 0.000 2.687 58 S HA 0.802 5.272 4.470 0.000 0.000 0.283 58 S C 1.338 176.006 174.600 0.112 0.000 1.170 58 S CA -0.359 57.924 58.200 0.139 0.000 1.008 58 S CB 1.503 64.794 63.200 0.152 0.000 1.026 58 S HN 0.870 nan 8.310 nan 0.000 0.541 59 G N 0.736 109.577 108.800 0.069 0.000 2.627 59 G HA2 -0.252 3.708 3.960 0.000 0.000 0.312 59 G HA3 -0.252 3.708 3.960 0.000 0.000 0.312 59 G C -0.312 174.624 174.900 0.060 0.000 1.299 59 G CA 0.208 45.334 45.100 0.043 0.000 0.989 59 G HN 0.887 nan 8.290 nan 0.000 0.547 60 V N 1.284 121.237 119.914 0.064 0.000 2.427 60 V HA 0.610 4.730 4.120 0.000 0.000 0.286 60 V C 1.350 177.517 176.094 0.121 0.000 1.034 60 V CA 1.240 63.585 62.300 0.075 0.000 0.893 60 V CB 0.594 32.448 31.823 0.050 0.000 0.982 60 V HN 2.679 nan 8.190 nan 0.000 0.452 61 G N 4.020 112.897 108.800 0.128 0.000 2.136 61 G HA2 -0.220 3.740 3.960 0.000 0.000 0.242 61 G HA3 -0.220 3.740 3.960 0.000 0.000 0.242 61 G C 0.208 175.226 174.900 0.197 0.000 0.989 61 G CA 0.491 45.702 45.100 0.186 0.000 0.682 61 G HN 1.267 nan 8.290 nan 0.000 0.522 62 D N -1.795 118.701 120.400 0.160 0.000 2.746 62 D HA -0.153 4.487 4.640 0.000 0.000 0.241 62 D C 0.510 176.925 176.300 0.191 0.000 1.140 62 D CA 0.999 55.096 54.000 0.160 0.000 0.707 62 D CB -1.275 39.615 40.800 0.149 0.000 1.034 62 D HN 1.074 nan 8.370 nan 0.000 0.423 63 V N 1.759 121.806 119.914 0.222 0.000 2.450 63 V HA 0.295 4.415 4.120 0.000 0.000 0.281 63 V C 1.122 177.464 176.094 0.412 0.000 1.019 63 V CA 0.692 63.184 62.300 0.321 0.000 1.062 63 V CB 1.161 33.172 31.823 0.314 0.000 0.979 63 V HN 0.413 nan 8.190 nan 0.000 0.477 64 T N 3.897 118.667 114.554 0.360 0.000 2.893 64 T HA 0.835 5.185 4.350 0.000 0.000 0.293 64 T C 0.339 174.954 174.700 -0.142 0.000 1.027 64 T CA 0.195 62.374 62.100 0.133 0.000 0.988 64 T CB 1.939 70.825 68.868 0.030 0.000 1.043 64 T HN 1.089 nan 8.240 nan 0.000 0.461 65 G N 1.677 109.994 108.800 -0.804 0.000 2.452 65 G HA2 0.527 4.487 3.960 0.000 0.000 0.224 65 G HA3 0.527 4.487 3.960 0.000 0.000 0.224 65 G C -2.177 171.992 174.900 -1.217 0.000 1.208 65 G CA -0.427 44.091 45.100 -0.971 0.000 0.946 65 G HN 0.980 nan 8.290 nan 0.000 0.481 66 F N -1.984 117.461 119.950 -0.842 0.000 2.741 66 F HA 0.838 5.365 4.527 0.000 0.000 0.311 66 F C -1.837 173.978 175.800 0.025 0.000 1.149 66 F CA -1.393 56.416 58.000 -0.318 0.000 0.930 66 F CB 1.608 40.660 39.000 0.086 0.000 1.312 66 F HN 0.713 nan 8.300 nan 0.000 0.450 67 L N 2.422 123.947 121.223 0.504 0.000 2.325 67 L HA 0.943 5.284 4.340 0.000 0.000 0.281 67 L C -0.838 176.278 176.870 0.410 0.000 1.004 67 L CA -0.492 54.565 54.840 0.362 0.000 0.823 67 L CB 1.110 43.375 42.059 0.343 0.000 1.236 67 L HN 1.111 nan 8.230 nan 0.000 0.415 68 A N 4.546 127.544 122.820 0.296 0.000 2.384 68 A HA 0.811 5.131 4.320 0.000 0.000 0.312 68 A C -1.703 175.930 177.584 0.080 0.000 1.113 68 A CA -0.611 51.530 52.037 0.172 0.000 0.779 68 A CB 1.510 20.641 19.000 0.218 0.000 1.307 68 A HN 0.692 nan 8.150 nan 0.000 0.436 69 L N 1.283 122.530 121.223 0.040 0.000 2.325 69 L HA 0.619 4.960 4.340 0.000 0.000 0.281 69 L C -1.212 175.674 176.870 0.027 0.000 1.004 69 L CA -0.103 54.752 54.840 0.026 0.000 0.823 69 L CB 1.618 43.667 42.059 -0.016 0.000 1.236 69 L HN 0.665 nan 8.230 nan 0.000 0.415 70 D N 3.007 123.430 120.400 0.038 0.000 2.454 70 D HA 0.265 4.905 4.640 0.000 0.000 0.247 70 D C 0.031 176.298 176.300 -0.055 0.000 1.129 70 D CA -0.184 53.824 54.000 0.013 0.000 0.877 70 D CB 0.773 41.609 40.800 0.060 0.000 1.082 70 D HN 0.674 nan 8.370 nan 0.000 0.537 71 N N 1.347 120.038 118.700 -0.015 0.000 2.461 71 N HA -0.029 4.712 4.740 0.000 0.000 0.188 71 N C 1.031 176.489 175.510 -0.086 0.000 1.134 71 N CA 0.382 53.419 53.050 -0.022 0.000 0.878 71 N CB 0.604 39.134 38.487 0.071 0.000 0.972 71 N HN 0.291 nan 8.380 nan 0.000 0.456 72 T N 0.309 114.809 114.554 -0.090 0.000 2.901 72 T HA 0.024 4.374 4.350 0.000 0.000 0.252 72 T C 1.352 175.979 174.700 -0.122 0.000 1.035 72 T CA 0.904 62.951 62.100 -0.089 0.000 1.142 72 T CB -0.114 68.707 68.868 -0.079 0.000 0.869 72 T HN 0.273 nan 8.240 nan 0.000 0.442 73 N N 0.573 119.192 118.700 -0.135 0.000 2.424 73 N HA 0.064 4.804 4.740 0.000 0.000 0.178 73 N C -0.352 175.016 175.510 -0.237 0.000 1.060 73 N CA 0.092 53.056 53.050 -0.142 0.000 0.901 73 N CB 0.179 38.608 38.487 -0.097 0.000 0.979 73 N HN -0.037 nan 8.380 nan 0.000 0.451 74 K N 0.282 120.427 120.400 -0.426 0.000 3.239 74 K HA -0.125 4.195 4.320 0.000 0.000 0.270 74 K C -1.268 174.912 176.600 -0.700 0.000 1.083 74 K CA 0.602 56.299 56.287 -0.983 0.000 0.782 74 K CB -2.116 29.961 32.500 -0.706 0.000 1.290 74 K HN 0.289 nan 8.250 nan 0.000 0.474 75 L N -0.030 120.977 121.223 -0.360 0.000 2.350 75 L HA 0.616 4.957 4.340 0.000 0.000 0.260 75 L C 0.154 177.072 176.870 0.080 0.000 1.015 75 L CA -1.340 53.469 54.840 -0.051 0.000 0.821 75 L CB 1.757 43.817 42.059 0.001 0.000 1.370 75 L HN -0.102 nan 8.230 nan 0.000 0.416 76 I N 2.746 123.377 120.570 0.102 0.000 2.420 76 I HA 0.360 4.530 4.170 0.000 0.000 0.282 76 I C -0.482 175.666 176.117 0.052 0.000 1.019 76 I CA -0.443 60.916 61.300 0.098 0.000 1.130 76 I CB 1.647 39.717 38.000 0.116 0.000 1.262 76 I HN 0.168 nan 8.210 nan 0.000 0.454 77 V N 7.033 126.937 119.914 -0.017 0.000 2.409 77 V HA 0.411 4.531 4.120 0.000 0.000 0.291 77 V C 0.076 176.126 176.094 -0.073 0.000 1.020 77 V CA -0.630 61.606 62.300 -0.106 0.000 0.848 77 V CB 2.651 34.203 31.823 -0.452 0.000 0.990 77 V HN 0.486 nan 8.190 nan 0.000 0.430 78 L N 4.158 125.345 121.223 -0.061 0.000 2.265 78 L HA 0.580 4.920 4.340 0.000 0.000 0.289 78 L C 0.073 176.685 176.870 -0.430 0.000 1.033 78 L CA 0.177 54.842 54.840 -0.292 0.000 0.814 78 L CB 1.604 43.306 42.059 -0.596 0.000 1.203 78 L HN 0.735 nan 8.230 nan 0.000 0.423 79 S N 4.581 119.873 115.700 -0.680 0.000 2.498 79 S HA 0.602 5.073 4.470 0.000 0.000 0.317 79 S C -0.881 173.331 174.600 -0.646 0.000 1.090 79 S CA -0.460 57.352 58.200 -0.646 0.000 1.089 79 S CB 0.574 63.219 63.200 -0.924 0.000 0.997 79 S HN 0.378 nan 8.310 nan 0.000 0.470 80 F N 3.289 123.115 119.950 -0.206 0.000 2.421 80 F HA 0.527 5.055 4.527 0.000 0.000 0.337 80 F C 0.834 176.506 175.800 -0.214 0.000 1.105 80 F CA -0.849 57.061 58.000 -0.150 0.000 1.049 80 F CB 1.131 40.101 39.000 -0.050 0.000 1.139 80 F HN 0.465 nan 8.300 nan 0.000 0.479 81 R N 1.312 121.756 120.500 -0.093 0.000 2.490 81 R HA 0.491 4.831 4.340 0.000 0.000 0.280 81 R C 0.540 176.682 176.300 -0.264 0.000 1.077 81 R CA -0.126 55.732 56.100 -0.403 0.000 1.065 81 R CB 0.602 30.654 30.300 -0.412 0.000 1.003 81 R HN 0.901 nan 8.270 nan 0.000 0.470 82 G N 0.885 109.473 108.800 -0.352 0.000 2.531 82 G HA2 0.085 4.045 3.960 0.000 0.000 0.253 82 G HA3 0.085 4.045 3.960 0.000 0.000 0.253 82 G C -0.520 174.400 174.900 0.033 0.000 1.439 82 G CA -0.454 44.629 45.100 -0.029 0.000 1.056 82 G HN 0.640 nan 8.290 nan 0.000 0.555 83 S N -1.579 114.194 115.700 0.121 0.000 2.617 83 S HA 0.239 4.709 4.470 0.000 0.000 0.269 83 S C 1.457 176.233 174.600 0.292 0.000 1.292 83 S CA -0.334 57.968 58.200 0.170 0.000 1.010 83 S CB 1.513 64.780 63.200 0.112 0.000 0.944 83 S HN 0.446 nan 8.310 nan 0.000 0.536 84 R N 1.317 121.957 120.500 0.233 0.000 2.235 84 R HA 0.233 4.573 4.340 0.000 0.000 0.213 84 R C -0.029 176.392 176.300 0.201 0.000 1.059 84 R CA 0.629 56.867 56.100 0.231 0.000 0.997 84 R CB -0.816 29.589 30.300 0.175 0.000 0.884 84 R HN 0.558 nan 8.270 nan 0.000 0.462 85 S N 0.333 116.149 115.700 0.194 0.000 2.279 85 S HA 0.177 4.647 4.470 0.000 0.000 0.176 85 S C 0.876 175.583 174.600 0.179 0.000 1.554 85 S CA -0.510 57.791 58.200 0.169 0.000 1.242 85 S CB 0.525 63.813 63.200 0.145 0.000 1.163 85 S HN 0.277 nan 8.310 nan 0.000 0.449 86 I N 0.771 121.451 120.570 0.183 0.000 2.229 86 I HA -0.243 3.927 4.170 0.000 0.000 0.250 86 I C 1.849 178.053 176.117 0.146 0.000 1.096 86 I CA 1.772 63.173 61.300 0.170 0.000 1.358 86 I CB -0.455 37.665 38.000 0.200 0.000 1.047 86 I HN 0.448 nan 8.210 nan 0.000 0.422 87 E N 0.740 121.020 120.200 0.132 0.000 2.268 87 E HA -0.145 4.205 4.350 0.000 0.000 0.195 87 E C 1.900 178.574 176.600 0.123 0.000 0.995 87 E CA 0.843 57.311 56.400 0.114 0.000 0.836 87 E CB -0.320 29.437 29.700 0.095 0.000 0.763 87 E HN 0.611 nan 8.360 nan 0.000 0.491 88 N N -0.706 118.083 118.700 0.147 0.000 2.270 88 N HA -0.118 4.622 4.740 0.000 0.000 0.181 88 N C 0.713 176.353 175.510 0.218 0.000 1.016 88 N CA 0.799 53.942 53.050 0.155 0.000 0.870 88 N CB 0.090 38.674 38.487 0.162 0.000 0.979 88 N HN 0.257 nan 8.380 nan 0.000 0.431 89 W N 0.720 122.047 121.300 0.045 0.000 3.177 89 W HA 0.250 4.910 4.660 0.001 0.000 0.309 89 W C 1.752 178.292 176.519 0.035 0.000 1.224 89 W CA -0.684 56.685 57.345 0.039 0.000 1.718 89 W CB -0.449 29.047 29.460 0.059 0.000 1.078 89 W HN -0.004 nan 8.180 nan 0.000 0.618 90 I N -0.491 120.212 120.570 0.222 0.000 2.614 90 I HA 0.046 4.216 4.170 0.000 0.000 0.258 90 I C 2.123 178.321 176.117 0.135 0.000 1.189 90 I CA 2.239 63.634 61.300 0.158 0.000 1.462 90 I CB -0.801 37.259 38.000 0.100 0.000 1.092 90 I HN -0.057 nan 8.210 nan 0.000 0.442 91 G N 1.604 110.465 108.800 0.102 0.000 2.448 91 G HA2 -0.287 3.673 3.960 0.000 0.000 0.219 91 G HA3 -0.287 3.673 3.960 0.000 0.000 0.219 91 G C 0.579 175.464 174.900 -0.024 0.000 1.127 91 G CA 0.495 45.620 45.100 0.040 0.000 0.766 91 G HN 0.765 nan 8.290 nan 0.000 0.552 92 N N 0.121 118.802 118.700 -0.033 0.000 1.990 92 N HA -0.086 4.655 4.740 0.000 0.000 0.291 92 N C 0.319 175.581 175.510 -0.414 0.000 1.249 92 N CA 0.627 53.543 53.050 -0.224 0.000 0.808 92 N CB 0.322 38.756 38.487 -0.087 0.000 1.040 92 N HN 0.195 nan 8.380 nan 0.000 0.484 93 L N -0.269 120.583 121.223 -0.618 0.000 3.086 93 L HA 0.217 4.557 4.340 0.000 0.000 0.274 93 L C -0.149 176.151 176.870 -0.950 0.000 1.184 93 L CA -0.169 54.142 54.840 -0.881 0.000 1.002 93 L CB 0.036 41.785 42.059 -0.517 0.000 1.383 93 L HN 0.474 nan 8.230 nan 0.000 0.582 94 N N 0.988 119.230 118.700 -0.762 0.000 3.301 94 N HA 0.151 4.891 4.740 0.000 0.000 0.289 94 N C 0.048 175.261 175.510 -0.496 0.000 1.343 94 N CA -0.195 52.509 53.050 -0.577 0.000 1.136 94 N CB 0.156 38.346 38.487 -0.494 0.000 1.402 94 N HN 0.144 nan 8.380 nan 0.000 0.516 95 F N -1.716 118.078 119.950 -0.260 0.000 2.684 95 F HA 0.437 4.965 4.527 0.000 0.000 0.298 95 F C -0.290 175.464 175.800 -0.077 0.000 1.120 95 F CA -1.992 55.907 58.000 -0.170 0.000 1.332 95 F CB -1.033 37.919 39.000 -0.080 0.000 0.986 95 F HN -0.216 nan 8.300 nan 0.000 0.524 96 D N 2.050 122.447 120.400 -0.004 0.000 2.472 96 D HA 0.169 4.810 4.640 0.000 0.000 0.237 96 D C 0.043 176.341 176.300 -0.004 0.000 1.141 96 D CA 0.332 54.341 54.000 0.016 0.000 0.875 96 D CB 1.055 41.815 40.800 -0.067 0.000 1.192 96 D HN 0.248 nan 8.370 nan 0.000 0.450 97 L N 1.960 123.193 121.223 0.017 0.000 2.334 97 L HA 0.356 4.696 4.340 0.000 0.000 0.277 97 L C 0.495 177.333 176.870 -0.053 0.000 1.075 97 L CA -0.604 54.212 54.840 -0.041 0.000 0.804 97 L CB 0.718 42.717 42.059 -0.100 0.000 1.174 97 L HN 0.172 nan 8.230 nan 0.000 0.438 98 K N 2.493 122.856 120.400 -0.060 0.000 2.328 98 K HA 0.392 4.713 4.320 0.000 0.000 0.246 98 K C -0.765 175.791 176.600 -0.072 0.000 0.955 98 K CA -0.804 55.448 56.287 -0.058 0.000 0.817 98 K CB 1.923 34.393 32.500 -0.049 0.000 1.208 98 K HN 0.462 nan 8.250 nan 0.000 0.432 99 E N 2.102 122.262 120.200 -0.067 0.000 2.384 99 E HA 0.092 4.443 4.350 0.000 0.000 0.266 99 E C 0.318 176.860 176.600 -0.097 0.000 1.012 99 E CA 0.140 56.492 56.400 -0.080 0.000 0.901 99 E CB 0.471 30.133 29.700 -0.063 0.000 0.967 99 E HN 0.446 nan 8.360 nan 0.000 0.435 100 I N 0.107 120.593 120.570 -0.140 0.000 2.908 100 I HA 0.237 4.407 4.170 0.000 0.000 0.319 100 I C 0.236 176.246 176.117 -0.177 0.000 1.471 100 I CA -0.579 60.620 61.300 -0.168 0.000 0.809 100 I CB 0.312 38.151 38.000 -0.269 0.000 2.186 100 I HN 0.168 nan 8.210 nan 0.000 0.607 101 N N 2.593 121.221 118.700 -0.121 0.000 2.331 101 N HA -0.161 4.579 4.740 0.000 0.000 0.180 101 N C 1.380 176.828 175.510 -0.103 0.000 1.019 101 N CA 1.719 54.704 53.050 -0.108 0.000 0.881 101 N CB 0.051 38.494 38.487 -0.074 0.000 0.972 101 N HN 0.723 nan 8.380 nan 0.000 0.435 102 D N 0.542 120.895 120.400 -0.080 0.000 2.263 102 D HA -0.130 4.510 4.640 0.000 0.000 0.208 102 D C 1.748 178.007 176.300 -0.068 0.000 0.971 102 D CA 0.680 54.648 54.000 -0.052 0.000 0.867 102 D CB -0.123 40.665 40.800 -0.019 0.000 0.929 102 D HN 0.348 nan 8.370 nan 0.000 0.492 103 I N 0.238 120.729 120.570 -0.131 0.000 2.685 103 I HA 0.055 4.226 4.170 0.000 0.000 0.251 103 I C 0.910 176.765 176.117 -0.436 0.000 1.102 103 I CA 0.363 61.546 61.300 -0.196 0.000 1.442 103 I CB 0.327 38.223 38.000 -0.172 0.000 1.194 103 I HN 0.190 nan 8.210 nan 0.000 0.448 104 C N -1.474 117.571 119.300 -0.424 0.000 3.239 104 C HA 0.533 4.993 4.460 0.000 0.000 0.329 104 C C -0.217 174.638 174.990 -0.225 0.000 1.252 104 C CA -1.158 57.581 59.018 -0.466 0.000 1.323 104 C CB 0.912 28.078 27.740 -0.957 0.000 1.663 104 C HN 0.103 nan 8.230 nan 0.000 0.487 105 S N 0.951 116.568 115.700 -0.139 0.000 2.481 105 S HA 0.533 5.003 4.470 0.000 0.000 0.276 105 S C 1.235 175.804 174.600 -0.053 0.000 1.247 105 S CA 1.013 59.167 58.200 -0.076 0.000 1.053 105 S CB 0.495 63.669 63.200 -0.043 0.000 0.925 105 S HN 2.501 nan 8.310 nan 0.000 0.491 106 G N 1.976 110.744 108.800 -0.054 0.000 2.217 106 G HA2 -0.262 3.698 3.960 0.000 0.000 0.246 106 G HA3 -0.262 3.698 3.960 0.000 0.000 0.246 106 G C 0.361 175.235 174.900 -0.043 0.000 0.990 106 G CA -0.188 44.889 45.100 -0.038 0.000 0.627 106 G HN 0.748 nan 8.290 nan 0.000 0.522 107 C N 1.503 120.762 119.300 -0.068 0.000 2.653 107 C HA 0.659 5.119 4.460 0.000 0.000 0.421 107 C C 0.991 175.894 174.990 -0.145 0.000 1.334 107 C CA 0.069 59.036 59.018 -0.085 0.000 1.885 107 C CB -0.136 27.508 27.740 -0.160 0.000 2.645 107 C HN 0.557 nan 8.230 nan 0.000 0.601 108 R N 1.208 121.629 120.500 -0.132 0.000 2.744 108 R HA 0.700 5.041 4.340 0.000 0.000 0.279 108 R C -0.120 176.081 176.300 -0.166 0.000 0.977 108 R CA -0.182 55.830 56.100 -0.147 0.000 0.906 108 R CB 1.954 32.187 30.300 -0.111 0.000 1.197 108 R HN 0.893 nan 8.270 nan 0.000 0.463 109 G N -0.136 108.581 108.800 -0.139 0.000 2.574 109 G HA2 0.194 4.154 3.960 0.000 0.000 0.299 109 G HA3 0.194 4.154 3.960 0.000 0.000 0.299 109 G C -1.408 173.562 174.900 0.117 0.000 1.298 109 G CA -0.459 44.632 45.100 -0.015 0.000 0.952 109 G HN 0.562 nan 8.290 nan 0.000 0.477 110 H N 0.744 119.944 119.070 0.217 0.000 3.001 110 H HA -0.010 4.546 4.556 0.000 0.000 0.334 110 H C 0.870 176.214 175.328 0.026 0.000 1.034 110 H CA 0.623 56.776 56.048 0.175 0.000 1.420 110 H CB 1.416 31.254 29.762 0.126 0.000 1.405 110 H HN 0.588 nan 8.280 nan 0.000 0.593 111 D N 3.404 123.548 120.400 -0.426 0.000 2.104 111 D HA -0.113 4.527 4.640 0.000 0.000 0.194 111 D C 2.153 178.383 176.300 -0.117 0.000 0.994 111 D CA 1.822 55.676 54.000 -0.242 0.000 0.830 111 D CB -0.546 40.093 40.800 -0.270 0.000 0.959 111 D HN 0.829 nan 8.370 nan 0.000 0.452 112 G N -0.513 108.192 108.800 -0.160 0.000 2.480 112 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 112 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 112 G C 1.504 176.620 174.900 0.360 0.000 1.200 112 G CA 1.019 46.251 45.100 0.220 0.000 0.782 112 G HN 0.261 nan 8.290 nan 0.000 0.554 113 F N 1.935 122.245 119.950 0.600 0.000 2.134 113 F HA -0.043 4.485 4.527 0.001 0.000 0.299 113 F C 3.171 179.117 175.800 0.244 0.000 1.097 113 F CA 1.394 59.570 58.000 0.295 0.000 1.264 113 F CB -1.500 37.613 39.000 0.188 0.000 1.001 113 F HN 0.269 nan 8.300 nan 0.000 0.479 114 T N -2.748 112.024 114.554 0.364 0.000 2.821 114 T HA -0.135 4.215 4.350 0.000 0.000 0.267 114 T C 2.111 176.939 174.700 0.213 0.000 1.046 114 T CA 1.512 63.772 62.100 0.265 0.000 1.139 114 T CB -0.894 68.063 68.868 0.148 0.000 0.871 114 T HN 0.167 nan 8.240 nan 0.000 0.454 115 S N 1.721 117.514 115.700 0.154 0.000 2.356 115 S HA -0.088 4.382 4.470 0.000 0.000 0.223 115 S C 2.515 177.183 174.600 0.114 0.000 1.032 115 S CA 1.292 59.549 58.200 0.094 0.000 1.005 115 S CB -0.716 62.518 63.200 0.056 0.000 0.867 115 S HN 0.580 nan 8.310 nan 0.000 0.449 116 S N 0.640 116.451 115.700 0.183 0.000 2.353 116 S HA -0.153 4.317 4.470 0.000 0.000 0.222 116 S C 1.376 176.088 174.600 0.186 0.000 1.035 116 S CA 1.264 59.576 58.200 0.187 0.000 1.025 116 S CB -0.537 62.808 63.200 0.242 0.000 0.902 116 S HN 0.735 nan 8.310 nan 0.000 0.440 117 W N 2.700 124.027 121.300 0.046 0.000 2.315 117 W HA -0.260 4.401 4.660 0.000 0.000 0.323 117 W C 2.196 178.737 176.519 0.036 0.000 1.233 117 W CA 1.549 58.904 57.345 0.016 0.000 1.267 117 W CB -0.386 29.088 29.460 0.024 0.000 1.160 117 W HN 0.256 nan 8.180 nan 0.000 0.474 118 R N 0.479 120.860 120.500 -0.198 0.000 2.113 118 R HA -0.241 4.099 4.340 0.000 0.000 0.244 118 R C 2.515 178.652 176.300 -0.271 0.000 1.142 118 R CA 2.705 58.624 56.100 -0.302 0.000 0.953 118 R CB -1.171 29.071 30.300 -0.096 0.000 0.860 118 R HN 0.313 nan 8.270 nan 0.000 0.438 119 S N 0.465 116.082 115.700 -0.138 0.000 2.400 119 S HA -0.111 4.359 4.470 0.000 0.000 0.232 119 S C 1.995 176.507 174.600 -0.148 0.000 1.025 119 S CA 1.463 59.601 58.200 -0.103 0.000 0.993 119 S CB -0.361 62.825 63.200 -0.023 0.000 0.808 119 S HN 0.331 nan 8.310 nan 0.000 0.478 120 V N -2.359 117.426 119.914 -0.214 0.000 3.578 120 V HA 0.696 4.816 4.120 0.000 0.000 0.290 120 V C 2.241 178.072 176.094 -0.439 0.000 1.376 120 V CA 0.173 62.333 62.300 -0.233 0.000 1.083 120 V CB -0.702 31.062 31.823 -0.099 0.000 0.911 120 V HN 0.446 nan 8.190 nan 0.000 0.433 121 A N 1.308 123.653 122.820 -0.791 0.000 1.908 121 A HA -0.268 4.052 4.320 0.000 0.000 0.218 121 A C 1.836 179.174 177.584 -0.410 0.000 1.181 121 A CA 2.439 53.853 52.037 -1.039 0.000 0.627 121 A CB -0.868 17.373 19.000 -1.264 0.000 0.818 121 A HN 0.637 nan 8.150 nan 0.000 0.445 122 D N -1.027 119.203 120.400 -0.284 0.000 2.103 122 D HA -0.144 4.496 4.640 0.000 0.000 0.190 122 D C 2.064 178.287 176.300 -0.128 0.000 0.997 122 D CA 2.344 56.252 54.000 -0.153 0.000 0.833 122 D CB -0.127 40.598 40.800 -0.125 0.000 0.961 122 D HN 0.396 nan 8.370 nan 0.000 0.447 123 T N 0.199 114.663 114.554 -0.150 0.000 2.652 123 T HA -0.158 4.192 4.350 0.000 0.000 0.267 123 T C 2.097 176.705 174.700 -0.155 0.000 1.039 123 T CA 1.204 63.212 62.100 -0.154 0.000 1.153 123 T CB -0.473 68.301 68.868 -0.157 0.000 0.863 123 T HN 0.145 nan 8.240 nan 0.000 0.428 124 L N 0.364 121.507 121.223 -0.134 0.000 2.056 124 L HA -0.024 4.316 4.340 0.000 0.000 0.207 124 L C 2.929 179.837 176.870 0.063 0.000 1.078 124 L CA 1.224 56.036 54.840 -0.047 0.000 0.749 124 L CB -0.570 41.513 42.059 0.040 0.000 0.901 124 L HN 0.173 nan 8.230 nan 0.000 0.433 125 R N 0.384 120.946 120.500 0.104 0.000 2.094 125 R HA -0.236 4.104 4.340 0.000 0.000 0.239 125 R C 2.306 178.669 176.300 0.104 0.000 1.137 125 R CA 1.935 58.145 56.100 0.182 0.000 0.943 125 R CB -0.237 30.166 30.300 0.171 0.000 0.850 125 R HN 0.414 nan 8.270 nan 0.000 0.433 126 Q N 0.114 119.930 119.800 0.026 0.000 2.062 126 Q HA -0.219 4.121 4.340 0.000 0.000 0.209 126 Q C 2.233 178.225 176.000 -0.014 0.000 0.996 126 Q CA 2.044 57.845 55.803 -0.003 0.000 0.859 126 Q CB -0.080 28.630 28.738 -0.046 0.000 0.920 126 Q HN 0.293 nan 8.270 nan 0.000 0.415 127 K N -0.063 120.308 120.400 -0.049 0.000 2.057 127 K HA -0.130 4.190 4.320 0.000 0.000 0.207 127 K C 2.099 178.703 176.600 0.006 0.000 1.049 127 K CA 1.232 57.481 56.287 -0.063 0.000 0.931 127 K CB -0.179 32.211 32.500 -0.183 0.000 0.714 127 K HN 0.115 nan 8.250 nan 0.000 0.440 128 V N 1.340 121.282 119.914 0.046 0.000 2.379 128 V HA -0.184 3.936 4.120 0.000 0.000 0.245 128 V C 2.059 178.130 176.094 -0.038 0.000 1.044 128 V CA 1.585 63.921 62.300 0.059 0.000 1.036 128 V CB -0.388 31.551 31.823 0.193 0.000 0.664 128 V HN 0.327 nan 8.190 nan 0.000 0.453 129 E N 0.125 120.327 120.200 0.003 0.000 2.077 129 E HA -0.226 4.124 4.350 0.000 0.000 0.193 129 E C 1.976 178.559 176.600 -0.028 0.000 0.989 129 E CA 1.501 57.892 56.400 -0.015 0.000 0.800 129 E CB -0.160 29.586 29.700 0.076 0.000 0.746 129 E HN 0.603 nan 8.360 nan 0.000 0.452 130 D N 0.434 120.825 120.400 -0.015 0.000 2.117 130 D HA -0.152 4.488 4.640 0.000 0.000 0.197 130 D C 1.886 178.176 176.300 -0.017 0.000 0.987 130 D CA 1.312 55.301 54.000 -0.018 0.000 0.829 130 D CB -0.303 40.487 40.800 -0.016 0.000 0.961 130 D HN 0.173 nan 8.370 nan 0.000 0.460 131 A N 0.776 123.599 122.820 0.005 0.000 1.902 131 A HA -0.126 4.194 4.320 0.000 0.000 0.217 131 A C 2.567 180.165 177.584 0.022 0.000 1.181 131 A CA 1.155 53.225 52.037 0.054 0.000 0.623 131 A CB -0.759 18.283 19.000 0.070 0.000 0.818 131 A HN 0.137 nan 8.150 nan 0.000 0.443 132 V N 0.310 120.180 119.914 -0.073 0.000 2.295 132 V HA -0.288 3.832 4.120 0.000 0.000 0.246 132 V C 2.697 178.744 176.094 -0.078 0.000 1.049 132 V CA 2.412 64.638 62.300 -0.123 0.000 1.024 132 V CB -0.817 30.795 31.823 -0.352 0.000 0.648 132 V HN 0.746 nan 8.190 nan 0.000 0.447 133 R N 0.142 120.599 120.500 -0.072 0.000 2.096 133 R HA -0.172 4.169 4.340 0.000 0.000 0.235 133 R C 2.086 178.310 176.300 -0.127 0.000 1.127 133 R CA 1.754 57.814 56.100 -0.067 0.000 0.968 133 R CB -0.152 30.122 30.300 -0.043 0.000 0.861 133 R HN 0.562 nan 8.270 nan 0.000 0.440 134 E N -0.392 119.696 120.200 -0.186 0.000 2.230 134 E HA -0.057 4.293 4.350 0.000 0.000 0.192 134 E C 0.032 176.211 176.600 -0.701 0.000 0.987 134 E CA 0.697 56.868 56.400 -0.382 0.000 0.841 134 E CB 0.309 29.730 29.700 -0.465 0.000 0.783 134 E HN 0.565 nan 8.360 nan 0.000 0.481 135 H N 0.421 119.364 119.070 -0.211 0.000 2.429 135 H HA 0.156 4.712 4.556 0.000 0.000 0.231 135 H C -1.836 173.370 175.328 -0.203 0.000 1.416 135 H CA -1.364 54.455 56.048 -0.382 0.000 1.443 135 H CB 1.199 30.464 29.762 -0.828 0.000 1.591 135 H HN 0.016 nan 8.280 nan 0.000 0.507 136 P HA -0.121 nan 4.420 nan 0.000 0.223 136 P C 0.879 178.237 177.300 0.097 0.000 1.151 136 P CA 1.013 64.128 63.100 0.024 0.000 0.787 136 P CB 0.470 32.173 31.700 0.004 0.000 0.788 137 D N -2.124 118.366 120.400 0.150 0.000 2.333 137 D HA -0.100 4.540 4.640 0.000 0.000 0.208 137 D C 0.431 176.926 176.300 0.325 0.000 0.984 137 D CA 0.121 54.249 54.000 0.214 0.000 0.873 137 D CB -0.961 39.966 40.800 0.210 0.000 0.935 137 D HN 0.102 nan 8.370 nan 0.000 0.521 138 Y N 1.886 122.231 120.300 0.075 0.000 2.359 138 Y HA 0.194 4.745 4.550 0.000 0.000 0.330 138 Y C 1.279 177.209 175.900 0.050 0.000 1.143 138 Y CA -1.366 56.769 58.100 0.058 0.000 1.318 138 Y CB 0.460 38.954 38.460 0.056 0.000 1.234 138 Y HN -0.140 nan 8.280 nan 0.000 0.522 139 R N 2.885 123.471 120.500 0.143 0.000 2.438 139 R HA 0.476 4.816 4.340 0.000 0.000 0.287 139 R C -1.042 175.315 176.300 0.096 0.000 1.077 139 R CA -0.506 55.657 56.100 0.106 0.000 1.034 139 R CB 0.688 31.036 30.300 0.081 0.000 0.993 139 R HN 0.573 nan 8.270 nan 0.000 0.459 140 V N 4.216 124.178 119.914 0.080 0.000 2.427 140 V HA 0.589 4.709 4.120 0.000 0.000 0.286 140 V C -0.994 175.093 176.094 -0.010 0.000 1.034 140 V CA -0.414 61.922 62.300 0.059 0.000 0.893 140 V CB 1.695 33.557 31.823 0.065 0.000 0.982 140 V HN 0.553 nan 8.190 nan 0.000 0.452 141 V N 7.029 126.947 119.914 0.007 0.000 2.588 141 V HA 0.589 4.709 4.120 0.000 0.000 0.304 141 V C -0.892 175.300 176.094 0.163 0.000 1.042 141 V CA -0.425 61.832 62.300 -0.072 0.000 0.877 141 V CB 1.703 33.297 31.823 -0.382 0.000 0.996 141 V HN 0.804 nan 8.190 nan 0.000 0.425 142 F N 2.325 122.235 119.950 -0.066 0.000 2.458 142 F HA 0.815 5.342 4.527 0.000 0.000 0.336 142 F C 0.458 176.272 175.800 0.022 0.000 1.114 142 F CA -0.889 57.102 58.000 -0.014 0.000 0.987 142 F CB 1.885 40.916 39.000 0.052 0.000 1.130 142 F HN 0.494 nan 8.300 nan 0.000 0.458 143 T N 0.750 115.438 114.554 0.223 0.000 2.816 143 T HA 0.871 5.221 4.350 0.000 0.000 0.299 143 T C -0.751 174.090 174.700 0.235 0.000 1.230 143 T CA -0.353 61.895 62.100 0.247 0.000 1.007 143 T CB 2.035 71.067 68.868 0.273 0.000 1.289 143 T HN 1.028 nan 8.240 nan 0.000 0.508 144 G N 1.058 110.031 108.800 0.288 0.000 2.355 144 G HA2 0.408 4.368 3.960 0.000 0.000 0.296 144 G HA3 0.408 4.368 3.960 0.000 0.000 0.296 144 G C -1.997 173.087 174.900 0.306 0.000 1.507 144 G CA -0.689 44.555 45.100 0.241 0.000 0.823 144 G HN 0.962 nan 8.290 nan 0.000 0.569 145 H N 0.459 119.616 119.070 0.145 0.000 2.529 145 H HA 0.704 5.260 4.556 0.000 0.000 0.348 145 H C 0.901 176.277 175.328 0.079 0.000 1.152 145 H CA 0.647 56.758 56.048 0.106 0.000 1.202 145 H CB 1.948 31.778 29.762 0.113 0.000 1.562 145 H HN 1.213 nan 8.280 nan 0.000 0.515 146 S N 1.738 117.169 115.700 -0.448 0.000 4.114 146 S HA -0.312 4.158 4.470 0.000 0.000 0.618 146 S C 1.342 175.782 174.600 -0.266 0.000 1.937 146 S CA 1.240 59.251 58.200 -0.314 0.000 4.228 146 S CB -1.093 61.878 63.200 -0.383 0.000 0.216 146 S HN 0.557 nan 8.310 nan 0.000 0.528 147 L N 2.792 123.840 121.223 -0.292 0.000 2.275 147 L HA 0.176 4.517 4.340 0.000 0.000 0.215 147 L C 2.591 179.238 176.870 -0.373 0.000 1.119 147 L CA 2.372 56.928 54.840 -0.472 0.000 0.790 147 L CB -1.713 40.055 42.059 -0.486 0.000 0.919 147 L HN 0.719 nan 8.230 nan 0.000 0.443 148 G N -1.064 107.628 108.800 -0.180 0.000 2.422 148 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 148 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 148 G C 1.630 176.480 174.900 -0.082 0.000 1.146 148 G CA 0.654 45.712 45.100 -0.070 0.000 0.769 148 G HN 0.494 nan 8.290 nan 0.000 0.547 149 G N 0.969 109.712 108.800 -0.095 0.000 2.408 149 G HA2 0.086 4.046 3.960 0.000 0.000 0.217 149 G HA3 0.086 4.046 3.960 0.000 0.000 0.217 149 G C 1.999 176.789 174.900 -0.183 0.000 1.150 149 G CA 1.444 46.498 45.100 -0.077 0.000 0.776 149 G HN 0.607 nan 8.290 nan 0.000 0.542 150 A N 0.595 123.190 122.820 -0.375 0.000 1.873 150 A HA 0.134 4.454 4.320 0.000 0.000 0.215 150 A C 2.408 179.724 177.584 -0.448 0.000 1.186 150 A CA 1.149 52.853 52.037 -0.555 0.000 0.616 150 A CB -0.454 17.764 19.000 -1.305 0.000 0.823 150 A HN 0.331 nan 8.150 nan 0.000 0.442 151 L N -0.737 120.186 121.223 -0.501 0.000 2.083 151 L HA -0.199 4.141 4.340 0.000 0.000 0.209 151 L C 3.048 179.588 176.870 -0.550 0.000 1.083 151 L CA 1.012 55.519 54.840 -0.555 0.000 0.752 151 L CB -0.381 41.120 42.059 -0.930 0.000 0.899 151 L HN 0.456 nan 8.230 nan 0.000 0.433 152 A N -0.752 121.910 122.820 -0.263 0.000 1.930 152 A HA -0.169 4.151 4.320 0.000 0.000 0.217 152 A C 2.328 179.944 177.584 0.054 0.000 1.175 152 A CA 2.111 54.208 52.037 0.101 0.000 0.627 152 A CB -0.772 18.395 19.000 0.279 0.000 0.815 152 A HN 0.384 nan 8.150 nan 0.000 0.443 153 T N -0.366 114.166 114.554 -0.037 0.000 2.777 153 T HA -0.121 4.229 4.350 0.000 0.000 0.266 153 T C 1.977 176.693 174.700 0.026 0.000 1.040 153 T CA 1.796 63.886 62.100 -0.017 0.000 1.141 153 T CB -0.607 68.241 68.868 -0.034 0.000 0.868 153 T HN 0.593 nan 8.240 nan 0.000 0.444 154 V N 1.001 120.902 119.914 -0.022 0.000 2.488 154 V HA 0.168 4.288 4.120 0.000 0.000 0.246 154 V C 2.570 178.430 176.094 -0.388 0.000 1.046 154 V CA 1.426 63.723 62.300 -0.005 0.000 1.053 154 V CB -1.182 30.685 31.823 0.074 0.000 0.679 154 V HN 0.412 nan 8.190 nan 0.000 0.458 155 A N 1.091 123.470 122.820 -0.735 0.000 1.902 155 A HA 0.019 4.339 4.320 0.000 0.000 0.217 155 A C 2.404 179.880 177.584 -0.181 0.000 1.181 155 A CA 2.067 53.401 52.037 -1.171 0.000 0.623 155 A CB -1.593 16.786 19.000 -1.036 0.000 0.818 155 A HN 0.760 nan 8.150 nan 0.000 0.443 156 G N -0.632 108.227 108.800 0.098 0.000 2.418 156 G HA2 0.023 3.983 3.960 0.000 0.000 0.217 156 G HA3 0.023 3.983 3.960 0.000 0.000 0.217 156 G C 1.762 176.666 174.900 0.007 0.000 1.158 156 G CA 1.479 46.585 45.100 0.010 0.000 0.771 156 G HN 0.792 nan 8.290 nan 0.000 0.545 157 A N 0.928 123.796 122.820 0.079 0.000 1.877 157 A HA -0.085 4.235 4.320 0.000 0.000 0.216 157 A C 2.094 179.800 177.584 0.204 0.000 1.186 157 A CA 2.263 54.437 52.037 0.228 0.000 0.620 157 A CB -0.654 18.627 19.000 0.469 0.000 0.822 157 A HN 0.353 nan 8.150 nan 0.000 0.443 158 D N -0.208 120.279 120.400 0.145 0.000 2.097 158 D HA -0.097 4.543 4.640 0.000 0.000 0.195 158 D C 1.663 178.097 176.300 0.223 0.000 0.989 158 D CA 1.217 55.344 54.000 0.212 0.000 0.827 158 D CB -0.163 40.857 40.800 0.366 0.000 0.966 158 D HN 0.399 nan 8.370 nan 0.000 0.456 159 L N -0.391 120.965 121.223 0.222 0.000 2.558 159 L HA 0.181 4.521 4.340 0.000 0.000 0.225 159 L C 1.132 178.008 176.870 0.010 0.000 1.128 159 L CA -0.132 54.830 54.840 0.204 0.000 0.868 159 L CB -0.027 42.276 42.059 0.407 0.000 1.006 159 L HN -0.100 nan 8.230 nan 0.000 0.454 160 R N 0.057 120.539 120.500 -0.029 0.000 2.738 160 R HA 0.232 4.572 4.340 0.000 0.000 0.268 160 R C 1.139 177.372 176.300 -0.112 0.000 1.062 160 R CA 0.859 56.879 56.100 -0.134 0.000 1.158 160 R CB 0.181 30.431 30.300 -0.084 0.000 1.046 160 R HN 0.221 nan 8.270 nan 0.000 0.493 161 G N 1.111 109.809 108.800 -0.169 0.000 2.136 161 G HA2 -0.298 3.663 3.960 0.000 0.000 0.242 161 G HA3 -0.298 3.663 3.960 0.000 0.000 0.242 161 G C 0.034 174.855 174.900 -0.131 0.000 0.989 161 G CA 0.401 45.435 45.100 -0.111 0.000 0.682 161 G HN 0.723 nan 8.290 nan 0.000 0.522 162 N N -0.091 118.453 118.700 -0.261 0.000 2.275 162 N HA 0.465 5.205 4.740 0.000 0.000 0.236 162 N C 1.591 176.985 175.510 -0.194 0.000 1.154 162 N CA 1.134 54.064 53.050 -0.200 0.000 0.866 162 N CB 0.507 38.904 38.487 -0.149 0.000 1.093 162 N HN 1.169 nan 8.380 nan 0.000 0.515 163 G N 0.045 108.729 108.800 -0.192 0.000 2.238 163 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 163 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 163 G C -0.384 174.541 174.900 0.042 0.000 0.996 163 G CA 0.193 45.277 45.100 -0.027 0.000 0.632 163 G HN 0.407 nan 8.290 nan 0.000 0.503 164 Y N 0.535 120.846 120.300 0.019 0.000 2.492 164 Y HA 0.768 5.318 4.550 0.000 0.000 0.346 164 Y C -0.589 175.299 175.900 -0.019 0.000 0.997 164 Y CA -2.167 55.940 58.100 0.012 0.000 1.025 164 Y CB 0.953 39.431 38.460 0.029 0.000 1.263 164 Y HN -0.040 nan 8.280 nan 0.000 0.454 165 D N 3.148 123.590 120.400 0.070 0.000 2.399 165 D HA 0.337 4.977 4.640 0.000 0.000 0.241 165 D C -0.454 175.851 176.300 0.009 0.000 1.133 165 D CA 0.492 54.483 54.000 -0.014 0.000 0.890 165 D CB 1.469 42.269 40.800 -0.001 0.000 1.201 165 D HN 0.631 nan 8.370 nan 0.000 0.432 166 I N 1.785 122.282 120.570 -0.122 0.000 2.439 166 I HA 0.118 4.288 4.170 0.000 0.000 0.285 166 I C -0.390 175.583 176.117 -0.240 0.000 1.021 166 I CA -0.822 60.328 61.300 -0.250 0.000 1.091 166 I CB 1.700 39.383 38.000 -0.529 0.000 1.242 166 I HN -0.037 nan 8.210 nan 0.000 0.439 167 D N 5.612 125.909 120.400 -0.171 0.000 2.210 167 D HA 0.467 5.108 4.640 0.000 0.000 0.249 167 D C -0.497 175.720 176.300 -0.137 0.000 1.062 167 D CA -0.117 53.808 54.000 -0.124 0.000 0.891 167 D CB 2.665 43.491 40.800 0.044 0.000 1.186 167 D HN 0.039 nan 8.370 nan 0.000 0.432 168 V N 2.591 122.397 119.914 -0.179 0.000 2.540 168 V HA 0.394 4.514 4.120 0.000 0.000 0.302 168 V C -0.731 175.288 176.094 -0.125 0.000 1.035 168 V CA -0.766 61.491 62.300 -0.073 0.000 0.873 168 V CB 1.246 33.025 31.823 -0.074 0.000 0.992 168 V HN 0.330 nan 8.190 nan 0.000 0.428 169 F N 3.112 123.048 119.950 -0.024 0.000 2.403 169 F HA 0.585 5.112 4.527 0.000 0.000 0.355 169 F C 0.535 176.234 175.800 -0.168 0.000 1.119 169 F CA -0.374 57.595 58.000 -0.051 0.000 1.007 169 F CB 2.010 41.043 39.000 0.056 0.000 1.194 169 F HN 0.490 nan 8.300 nan 0.000 0.443 170 S N 2.608 118.182 115.700 -0.210 0.000 2.503 170 S HA 0.708 5.178 4.470 0.000 0.000 0.301 170 S C -1.437 172.845 174.600 -0.531 0.000 1.087 170 S CA -0.650 57.423 58.200 -0.211 0.000 1.042 170 S CB 1.077 64.211 63.200 -0.109 0.000 1.043 170 S HN 0.391 nan 8.310 nan 0.000 0.489 171 Y N 0.967 121.225 120.300 -0.069 0.000 2.345 171 Y HA 0.583 5.133 4.550 0.000 0.000 0.331 171 Y C 1.189 176.802 175.900 -0.478 0.000 0.959 171 Y CA -0.192 57.716 58.100 -0.320 0.000 1.204 171 Y CB 1.439 39.701 38.460 -0.330 0.000 1.135 171 Y HN 1.225 nan 8.280 nan 0.000 0.477 172 G N 2.013 110.638 108.800 -0.292 0.000 2.273 172 G HA2 -0.136 3.825 3.960 0.000 0.000 0.280 172 G HA3 -0.136 3.825 3.960 0.000 0.000 0.280 172 G C 0.155 175.101 174.900 0.078 0.000 1.047 172 G CA 0.139 45.291 45.100 0.086 0.000 0.869 172 G HN 0.961 nan 8.290 nan 0.000 0.502 173 A N 0.554 123.376 122.820 0.002 0.000 2.354 173 A HA 0.798 5.118 4.320 0.000 0.000 0.269 173 A C -1.048 176.578 177.584 0.070 0.000 1.109 173 A CA -1.074 50.939 52.037 -0.039 0.000 0.800 173 A CB 0.887 19.839 19.000 -0.080 0.000 1.045 173 A HN 0.279 nan 8.150 nan 0.000 0.489 174 P HA 0.175 nan 4.420 nan 0.000 0.274 174 P C -0.600 176.735 177.300 0.058 0.000 1.237 174 P CA -0.347 62.766 63.100 0.022 0.000 0.793 174 P CB 0.498 32.180 31.700 -0.031 0.000 0.977 175 R N 0.535 120.967 120.500 -0.114 0.000 2.640 175 R HA 0.114 4.455 4.340 0.000 0.000 0.270 175 R C 0.928 177.366 176.300 0.230 0.000 1.024 175 R CA -0.296 55.687 56.100 -0.196 0.000 1.085 175 R CB -0.048 30.101 30.300 -0.252 0.000 0.963 175 R HN 0.286 nan 8.270 nan 0.000 0.426 176 V N 1.137 121.270 119.914 0.365 0.000 3.523 176 V HA 0.209 4.329 4.120 0.000 0.000 0.255 176 V C 0.901 177.413 176.094 0.696 0.000 1.226 176 V CA 1.278 63.930 62.300 0.586 0.000 1.092 176 V CB 0.704 32.782 31.823 0.425 0.000 0.817 176 V HN 1.029 nan 8.190 nan 0.000 0.458 177 G N 0.287 109.423 108.800 0.559 0.000 2.561 177 G HA2 0.299 4.259 3.960 0.000 0.000 0.310 177 G HA3 0.299 4.259 3.960 0.000 0.000 0.310 177 G C -1.085 173.838 174.900 0.039 0.000 1.292 177 G CA -0.239 45.032 45.100 0.285 0.000 0.811 177 G HN 0.220 nan 8.290 nan 0.000 0.482 178 N N -0.447 118.242 118.700 -0.019 0.000 2.285 178 N HA 0.101 4.841 4.740 0.000 0.000 0.262 178 N C 1.266 176.818 175.510 0.069 0.000 1.299 178 N CA -0.214 52.810 53.050 -0.044 0.000 0.930 178 N CB 0.654 39.100 38.487 -0.067 0.000 1.157 178 N HN 0.669 nan 8.380 nan 0.000 0.532 179 R N -1.021 119.502 120.500 0.039 0.000 2.096 179 R HA -0.046 4.294 4.340 0.000 0.000 0.235 179 R C 1.858 178.206 176.300 0.080 0.000 1.127 179 R CA 1.409 57.540 56.100 0.052 0.000 0.968 179 R CB -0.626 29.691 30.300 0.028 0.000 0.861 179 R HN 0.717 nan 8.270 nan 0.000 0.440 180 A N 0.333 123.206 122.820 0.089 0.000 1.902 180 A HA -0.182 4.138 4.320 0.000 0.000 0.217 180 A C 1.910 179.626 177.584 0.221 0.000 1.181 180 A CA 1.098 53.205 52.037 0.116 0.000 0.623 180 A CB -0.695 18.349 19.000 0.074 0.000 0.818 180 A HN 0.472 nan 8.150 nan 0.000 0.443 181 F N 0.984 120.964 119.950 0.050 0.000 2.146 181 F HA 0.004 4.532 4.527 0.000 0.000 0.298 181 F C 2.545 178.434 175.800 0.148 0.000 1.096 181 F CA 0.658 58.718 58.000 0.100 0.000 1.275 181 F CB -0.749 38.290 39.000 0.065 0.000 1.008 181 F HN 0.250 nan 8.300 nan 0.000 0.480 182 A N 0.090 122.951 122.820 0.069 0.000 1.908 182 A HA -0.219 4.101 4.320 0.000 0.000 0.218 182 A C 2.163 179.731 177.584 -0.027 0.000 1.181 182 A CA 1.924 53.938 52.037 -0.038 0.000 0.627 182 A CB -0.886 18.130 19.000 0.028 0.000 0.818 182 A HN 0.534 nan 8.150 nan 0.000 0.445 183 E N -1.505 118.721 120.200 0.043 0.000 2.077 183 E HA -0.169 4.181 4.350 0.000 0.000 0.193 183 E C 1.775 178.404 176.600 0.049 0.000 0.989 183 E CA 1.262 57.685 56.400 0.039 0.000 0.800 183 E CB -0.280 29.460 29.700 0.067 0.000 0.746 183 E HN 0.704 nan 8.360 nan 0.000 0.452 184 F N 1.500 121.435 119.950 -0.024 0.000 2.075 184 F HA -0.217 4.310 4.527 0.001 0.000 0.297 184 F C 1.919 177.664 175.800 -0.092 0.000 1.113 184 F CA 1.069 59.063 58.000 -0.011 0.000 1.218 184 F CB -0.170 38.888 39.000 0.097 0.000 0.984 184 F HN -0.047 nan 8.300 nan 0.000 0.472 185 L N 0.441 121.560 121.223 -0.173 0.000 2.187 185 L HA -0.206 4.134 4.340 0.000 0.000 0.213 185 L C 2.397 179.091 176.870 -0.293 0.000 1.100 185 L CA 2.004 56.644 54.840 -0.334 0.000 0.765 185 L CB -2.055 39.766 42.059 -0.398 0.000 0.904 185 L HN 0.232 nan 8.230 nan 0.000 0.437 186 T N -0.717 113.710 114.554 -0.212 0.000 2.951 186 T HA -0.074 4.276 4.350 0.000 0.000 0.268 186 T C 1.958 176.544 174.700 -0.190 0.000 1.073 186 T CA 1.237 63.233 62.100 -0.174 0.000 1.134 186 T CB -0.153 68.648 68.868 -0.112 0.000 0.884 186 T HN 0.328 nan 8.240 nan 0.000 0.479 187 V N -0.519 119.255 119.914 -0.232 0.000 2.515 187 V HA -0.037 4.083 4.120 0.000 0.000 0.250 187 V C 0.774 176.717 176.094 -0.253 0.000 1.058 187 V CA 0.518 62.684 62.300 -0.222 0.000 1.064 187 V CB -0.832 30.871 31.823 -0.200 0.000 0.675 187 V HN 0.452 nan 8.190 nan 0.000 0.461 188 Q N 0.061 119.665 119.800 -0.326 0.000 2.470 188 Q HA -0.173 4.167 4.340 0.000 0.000 0.290 188 Q C 0.338 176.189 176.000 -0.248 0.000 1.353 188 Q CA 1.323 56.955 55.803 -0.285 0.000 0.787 188 Q CB -2.464 26.131 28.738 -0.237 0.000 1.158 188 Q HN 0.757 nan 8.270 nan 0.000 0.426 189 T N -1.351 113.027 114.554 -0.294 0.000 2.806 189 T HA 0.507 4.857 4.350 0.000 0.000 0.290 189 T C 1.123 175.718 174.700 -0.173 0.000 0.966 189 T CA 1.262 63.238 62.100 -0.207 0.000 1.060 189 T CB 0.964 69.718 68.868 -0.190 0.000 0.927 189 T HN 0.845 nan 8.240 nan 0.000 0.485 190 G N 2.576 111.297 108.800 -0.131 0.000 2.137 190 G HA2 0.205 4.165 3.960 0.000 0.000 0.237 190 G HA3 0.205 4.165 3.960 0.000 0.000 0.237 190 G C 0.604 175.423 174.900 -0.136 0.000 1.002 190 G CA -0.028 44.999 45.100 -0.121 0.000 0.702 190 G HN 1.685 nan 8.290 nan 0.000 0.515 191 G N -2.721 105.993 108.800 -0.144 0.000 2.361 191 G HA2 0.580 4.541 3.960 0.000 0.000 0.305 191 G HA3 0.580 4.541 3.960 0.000 0.000 0.305 191 G C -0.760 174.016 174.900 -0.207 0.000 1.367 191 G CA 0.320 45.328 45.100 -0.153 0.000 0.951 191 G HN 1.160 nan 8.290 nan 0.000 0.615 192 T N 0.868 115.268 114.554 -0.256 0.000 2.841 192 T HA 0.622 4.973 4.350 0.000 0.000 0.283 192 T C -0.210 174.155 174.700 -0.558 0.000 1.000 192 T CA -0.502 61.341 62.100 -0.429 0.000 0.977 192 T CB 1.644 70.182 68.868 -0.549 0.000 0.979 192 T HN 0.645 nan 8.240 nan 0.000 0.446 193 L N 4.282 125.177 121.223 -0.547 0.000 2.264 193 L HA 0.474 4.814 4.340 0.000 0.000 0.289 193 L C -1.356 175.176 176.870 -0.562 0.000 1.044 193 L CA -0.801 53.767 54.840 -0.454 0.000 0.807 193 L CB 0.312 42.193 42.059 -0.297 0.000 1.192 193 L HN 0.723 nan 8.230 nan 0.000 0.425 194 Y N 4.792 124.872 120.300 -0.366 0.000 2.504 194 Y HA 0.346 4.896 4.550 0.000 0.000 0.339 194 Y C 0.333 176.098 175.900 -0.225 0.000 0.974 194 Y CA -0.496 57.448 58.100 -0.260 0.000 1.232 194 Y CB 0.719 38.849 38.460 -0.551 0.000 1.108 194 Y HN 0.497 nan 8.280 nan 0.000 0.509 195 R N 4.628 125.167 120.500 0.064 0.000 2.287 195 R HA 0.484 4.824 4.340 0.000 0.000 0.327 195 R C -1.183 175.124 176.300 0.010 0.000 1.109 195 R CA -0.331 55.743 56.100 -0.044 0.000 1.013 195 R CB -0.048 30.202 30.300 -0.084 0.000 1.126 195 R HN 0.675 nan 8.270 nan 0.000 0.503 196 I N 3.441 123.937 120.570 -0.123 0.000 2.396 196 I HA 0.261 4.432 4.170 0.000 0.000 0.292 196 I C 0.473 176.750 176.117 0.266 0.000 0.999 196 I CA -0.146 61.159 61.300 0.009 0.000 1.310 196 I CB 1.911 39.783 38.000 -0.213 0.000 1.404 196 I HN 0.601 nan 8.210 nan 0.000 0.496 197 T N 1.375 116.190 114.554 0.434 0.000 2.896 197 T HA 0.427 4.777 4.350 0.000 0.000 0.297 197 T C -1.032 173.981 174.700 0.522 0.000 1.108 197 T CA -0.777 61.675 62.100 0.588 0.000 1.004 197 T CB 1.784 70.904 68.868 0.421 0.000 1.159 197 T HN 0.654 nan 8.240 nan 0.000 0.499 198 H N 1.591 120.816 119.070 0.259 0.000 2.529 198 H HA 0.355 4.911 4.556 0.000 0.000 0.348 198 H C 1.294 176.691 175.328 0.115 0.000 1.079 198 H CA 0.033 55.999 56.048 -0.136 0.000 1.198 198 H CB 1.769 31.064 29.762 -0.778 0.000 1.521 198 H HN 1.205 nan 8.280 nan 0.000 0.514 199 T N 2.811 117.122 114.554 -0.405 0.000 1.646 199 T HA -0.419 3.931 4.350 0.000 0.000 0.088 199 T C 0.992 175.865 174.700 0.287 0.000 1.829 199 T CA 2.048 64.103 62.100 -0.075 0.000 0.750 199 T CB -1.180 67.439 68.868 -0.415 0.000 0.768 199 T HN 0.805 nan 8.240 nan 0.000 0.392 200 N N 1.975 120.712 118.700 0.062 0.000 2.458 200 N HA 0.252 4.992 4.740 0.000 0.000 0.274 200 N C -0.687 174.884 175.510 0.101 0.000 1.242 200 N CA -0.062 53.052 53.050 0.106 0.000 0.904 200 N CB -0.037 38.495 38.487 0.075 0.000 1.206 200 N HN 0.735 nan 8.380 nan 0.000 0.510 201 D N 0.961 121.446 120.400 0.141 0.000 2.493 201 D HA -0.073 4.567 4.640 0.000 0.000 0.240 201 D C 1.075 177.475 176.300 0.166 0.000 1.142 201 D CA -0.084 54.049 54.000 0.222 0.000 0.872 201 D CB 0.850 41.891 40.800 0.401 0.000 1.173 201 D HN 0.328 nan 8.370 nan 0.000 0.467 202 I N 3.739 124.378 120.570 0.116 0.000 2.500 202 I HA -0.198 3.972 4.170 0.000 0.000 0.252 202 I C 1.703 177.838 176.117 0.031 0.000 1.142 202 I CA 0.413 61.752 61.300 0.064 0.000 1.451 202 I CB 0.302 38.330 38.000 0.046 0.000 1.093 202 I HN 0.320 nan 8.210 nan 0.000 0.430 203 V N 2.471 122.358 119.914 -0.045 0.000 2.287 203 V HA -0.164 3.956 4.120 0.000 0.000 0.248 203 V C -0.441 175.673 176.094 0.034 0.000 1.053 203 V CA 2.008 64.244 62.300 -0.107 0.000 1.027 203 V CB -2.443 29.141 31.823 -0.400 0.000 0.646 203 V HN 0.395 nan 8.190 nan 0.000 0.447 204 P HA -0.090 nan 4.420 nan 0.000 0.228 204 P C 1.211 178.665 177.300 0.258 0.000 1.151 204 P CA 1.090 64.345 63.100 0.258 0.000 0.770 204 P CB -0.168 31.670 31.700 0.230 0.000 0.786 205 R N -1.240 119.339 120.500 0.132 0.000 2.317 205 R HA 0.250 4.590 4.340 0.000 0.000 0.208 205 R C 0.501 176.818 176.300 0.029 0.000 0.914 205 R CA 0.065 56.215 56.100 0.082 0.000 1.060 205 R CB -0.067 30.271 30.300 0.063 0.000 1.015 205 R HN 0.251 nan 8.270 nan 0.000 0.498 206 L N 0.649 121.876 121.223 0.006 0.000 2.319 206 L HA 0.528 4.868 4.340 0.000 0.000 0.267 206 L C -2.429 174.360 176.870 -0.136 0.000 1.011 206 L CA -2.814 51.999 54.840 -0.044 0.000 0.818 206 L CB 1.640 43.710 42.059 0.018 0.000 1.316 206 L HN -0.265 nan 8.230 nan 0.000 0.432 207 P HA 0.189 nan 4.420 nan 0.000 0.273 207 P C -2.622 174.505 177.300 -0.289 0.000 1.250 207 P CA -1.334 61.532 63.100 -0.390 0.000 0.793 207 P CB -0.389 30.860 31.700 -0.753 0.000 1.011 208 P HA 0.124 nan 4.420 nan 0.000 0.268 208 P C 0.700 178.043 177.300 0.072 0.000 1.205 208 P CA 0.201 63.287 63.100 -0.022 0.000 0.771 208 P CB 0.466 32.206 31.700 0.066 0.000 0.858 209 R N 1.769 122.303 120.500 0.055 0.000 2.120 209 R HA -0.169 4.171 4.340 0.000 0.000 0.234 209 R C 1.446 177.762 176.300 0.026 0.000 1.123 209 R CA 1.505 57.646 56.100 0.068 0.000 0.975 209 R CB -0.371 29.945 30.300 0.027 0.000 0.866 209 R HN 0.514 nan 8.270 nan 0.000 0.446 210 E N 0.096 120.259 120.200 -0.062 0.000 2.265 210 E HA -0.131 4.219 4.350 0.000 0.000 0.196 210 E C 0.975 177.364 176.600 -0.352 0.000 0.996 210 E CA 0.942 57.210 56.400 -0.220 0.000 0.832 210 E CB -0.156 29.352 29.700 -0.320 0.000 0.756 210 E HN 0.281 nan 8.360 nan 0.000 0.491 211 F N -0.476 119.462 119.950 -0.020 0.000 2.804 211 F HA 0.266 4.793 4.527 0.000 0.000 0.303 211 F C 1.518 177.350 175.800 0.053 0.000 1.154 211 F CA 0.562 58.571 58.000 0.015 0.000 1.401 211 F CB 0.308 39.249 39.000 -0.098 0.000 1.106 211 F HN 0.103 nan 8.300 nan 0.000 0.568 212 G N -1.061 107.796 108.800 0.095 0.000 2.144 212 G HA2 -0.285 3.676 3.960 0.000 0.000 0.218 212 G HA3 -0.285 3.676 3.960 0.000 0.000 0.218 212 G C -0.168 174.650 174.900 -0.136 0.000 0.988 212 G CA -0.666 44.410 45.100 -0.040 0.000 0.659 212 G HN 0.286 nan 8.290 nan 0.000 0.522 213 Y N 0.776 121.099 120.300 0.038 0.000 2.320 213 Y HA 0.697 5.248 4.550 0.000 0.000 0.324 213 Y C 0.738 176.633 175.900 -0.008 0.000 1.190 213 Y CA 0.214 58.332 58.100 0.030 0.000 1.215 213 Y CB 2.083 40.551 38.460 0.014 0.000 1.221 213 Y HN 0.305 nan 8.280 nan 0.000 0.486 214 S N 1.441 117.215 115.700 0.123 0.000 2.570 214 S HA 0.461 4.931 4.470 0.000 0.000 0.270 214 S C -1.924 172.709 174.600 0.055 0.000 1.149 214 S CA -0.801 57.438 58.200 0.065 0.000 0.837 214 S CB 0.857 64.090 63.200 0.056 0.000 1.124 214 S HN 0.660 nan 8.310 nan 0.000 0.465 215 H N 1.578 120.680 119.070 0.054 0.000 2.472 215 H HA 0.537 5.093 4.556 0.000 0.000 0.338 215 H C 0.374 175.687 175.328 -0.025 0.000 1.133 215 H CA -0.137 55.922 56.048 0.018 0.000 1.216 215 H CB 1.785 31.553 29.762 0.009 0.000 1.497 215 H HN 0.795 nan 8.280 nan 0.000 0.500 216 S N 1.565 117.324 115.700 0.098 0.000 2.614 216 S HA 0.298 4.769 4.470 0.000 0.000 0.265 216 S C 0.512 175.081 174.600 -0.053 0.000 1.303 216 S CA -0.743 57.441 58.200 -0.026 0.000 1.000 216 S CB 1.501 64.638 63.200 -0.105 0.000 0.935 216 S HN 0.504 nan 8.310 nan 0.000 0.551 217 S N 1.374 117.023 115.700 -0.085 0.000 2.568 217 S HA 0.748 5.218 4.470 0.000 0.000 0.302 217 S C -2.664 171.856 174.600 -0.135 0.000 1.082 217 S CA -1.754 56.381 58.200 -0.107 0.000 1.009 217 S CB 1.063 64.210 63.200 -0.087 0.000 1.069 217 S HN 0.742 nan 8.310 nan 0.000 0.500 218 P HA 0.380 nan 4.420 nan 0.000 0.297 218 P C -1.269 175.884 177.300 -0.244 0.000 1.307 218 P CA -0.475 62.493 63.100 -0.221 0.000 0.773 218 P CB 0.566 32.084 31.700 -0.303 0.000 1.265 219 E N -0.600 119.432 120.200 -0.280 0.000 2.222 219 E HA 0.320 4.670 4.350 0.000 0.000 0.267 219 E C -1.474 175.001 176.600 -0.209 0.000 0.884 219 E CA -0.689 55.605 56.400 -0.178 0.000 0.764 219 E CB 1.003 30.632 29.700 -0.119 0.000 1.169 219 E HN 0.296 nan 8.360 nan 0.000 0.413 220 Y N 3.262 123.629 120.300 0.112 0.000 2.491 220 Y HA 0.250 4.801 4.550 0.000 0.000 0.334 220 Y C -0.701 175.359 175.900 0.267 0.000 0.969 220 Y CA -0.736 57.482 58.100 0.197 0.000 1.241 220 Y CB 0.595 39.147 38.460 0.154 0.000 1.105 220 Y HN 0.485 nan 8.280 nan 0.000 0.503 221 W N 6.311 127.718 121.300 0.178 0.000 2.331 221 W HA 0.562 5.222 4.660 0.000 0.000 0.306 221 W C -0.957 175.661 176.519 0.165 0.000 1.162 221 W CA -1.702 55.728 57.345 0.142 0.000 1.232 221 W CB 0.493 30.000 29.460 0.077 0.000 1.235 221 W HN 0.374 nan 8.180 nan 0.000 0.479 222 I N 8.061 128.547 120.570 -0.139 0.000 2.379 222 I HA 0.060 4.230 4.170 0.000 0.000 0.290 222 I C 1.129 176.814 176.117 -0.721 0.000 1.063 222 I CA 0.029 61.166 61.300 -0.272 0.000 1.351 222 I CB 0.915 38.816 38.000 -0.165 0.000 1.410 222 I HN 0.458 nan 8.210 nan 0.000 0.505 223 K N 3.461 123.444 120.400 -0.694 0.000 2.352 223 K HA 0.082 4.402 4.320 0.000 0.000 0.194 223 K C 0.774 177.157 176.600 -0.361 0.000 1.038 223 K CA 0.095 55.890 56.287 -0.820 0.000 1.023 223 K CB 0.207 32.337 32.500 -0.617 0.000 0.840 223 K HN 0.724 nan 8.250 nan 0.000 0.519 224 S N 0.867 116.456 115.700 -0.184 0.000 2.579 224 S HA 0.271 4.741 4.470 0.000 0.000 0.275 224 S C 0.789 175.417 174.600 0.047 0.000 1.345 224 S CA -0.736 57.425 58.200 -0.065 0.000 1.031 224 S CB 1.146 64.324 63.200 -0.036 0.000 0.892 224 S HN 0.228 nan 8.310 nan 0.000 0.529 225 G N 0.934 109.738 108.800 0.008 0.000 2.683 225 G HA2 0.406 4.366 3.960 0.000 0.000 0.260 225 G HA3 0.406 4.366 3.960 0.000 0.000 0.260 225 G C -0.230 174.656 174.900 -0.023 0.000 1.238 225 G CA -0.679 44.422 45.100 0.001 0.000 0.934 225 G HN 0.802 nan 8.290 nan 0.000 0.534 226 T N 0.892 115.389 114.554 -0.096 0.000 2.851 226 T HA 0.300 4.650 4.350 0.000 0.000 0.298 226 T C 1.120 175.336 174.700 -0.806 0.000 0.977 226 T CA 0.146 62.057 62.100 -0.314 0.000 1.126 226 T CB 0.402 69.234 68.868 -0.060 0.000 0.916 226 T HN 0.640 nan 8.240 nan 0.000 0.529 227 L N 0.505 120.594 121.223 -1.890 0.000 4.560 227 L HA -0.144 4.196 4.340 0.000 0.000 0.415 227 L C 0.368 176.524 176.870 -1.190 0.000 1.123 227 L CA 0.120 53.768 54.840 -1.987 0.000 0.991 227 L CB -2.070 39.470 42.059 -0.864 0.000 2.127 227 L HN 0.587 nan 8.230 nan 0.000 0.765 228 V N -1.961 117.498 119.914 -0.759 0.000 2.513 228 V HA 0.777 4.897 4.120 0.000 0.000 0.299 228 V C -2.120 174.088 176.094 0.189 0.000 1.035 228 V CA -1.855 60.337 62.300 -0.181 0.000 0.889 228 V CB 1.886 33.632 31.823 -0.129 0.000 0.988 228 V HN -0.075 nan 8.190 nan 0.000 0.440 229 P HA 0.229 nan 4.420 nan 0.000 0.268 229 P C -0.530 176.870 177.300 0.167 0.000 1.205 229 P CA 0.071 63.327 63.100 0.260 0.000 0.771 229 P CB 0.716 32.517 31.700 0.168 0.000 0.858 230 V N 2.605 122.608 119.914 0.148 0.000 2.567 230 V HA 0.471 4.591 4.120 0.000 0.000 0.289 230 V C 0.869 177.096 176.094 0.220 0.000 1.049 230 V CA -0.191 62.167 62.300 0.097 0.000 0.969 230 V CB 1.165 32.875 31.823 -0.188 0.000 0.995 230 V HN 0.733 nan 8.190 nan 0.000 0.471 231 T N 0.947 115.535 114.554 0.056 0.000 2.942 231 T HA 0.430 4.781 4.350 0.000 0.000 0.289 231 T C 0.885 175.424 174.700 -0.268 0.000 1.044 231 T CA -0.757 61.222 62.100 -0.202 0.000 1.023 231 T CB 1.592 70.366 68.868 -0.156 0.000 1.123 231 T HN 0.736 nan 8.240 nan 0.000 0.512 232 R N 0.978 121.126 120.500 -0.585 0.000 2.280 232 R HA -0.002 4.339 4.340 0.000 0.000 0.207 232 R C 0.873 177.154 176.300 -0.031 0.000 1.043 232 R CA 1.331 57.285 56.100 -0.244 0.000 1.006 232 R CB -0.790 29.326 30.300 -0.307 0.000 0.885 232 R HN 0.667 nan 8.270 nan 0.000 0.467 233 N N 1.034 119.700 118.700 -0.056 0.000 2.300 233 N HA -0.079 4.661 4.740 0.000 0.000 0.179 233 N C 0.472 175.992 175.510 0.016 0.000 1.016 233 N CA 1.090 54.134 53.050 -0.011 0.000 0.876 233 N CB 0.085 38.551 38.487 -0.035 0.000 0.979 233 N HN 0.245 nan 8.380 nan 0.000 0.432 234 D N 0.246 120.652 120.400 0.010 0.000 2.363 234 D HA 0.053 4.693 4.640 0.000 0.000 0.226 234 D C -0.122 176.194 176.300 0.027 0.000 1.020 234 D CA 0.526 54.521 54.000 -0.007 0.000 0.892 234 D CB 0.261 41.039 40.800 -0.037 0.000 0.900 234 D HN 0.313 nan 8.370 nan 0.000 0.531 235 I N 0.572 121.224 120.570 0.138 0.000 2.404 235 I HA 0.176 4.346 4.170 0.000 0.000 0.293 235 I C -0.375 175.901 176.117 0.264 0.000 0.992 235 I CA -0.829 60.613 61.300 0.237 0.000 1.149 235 I CB 2.660 40.919 38.000 0.432 0.000 1.315 235 I HN -0.330 nan 8.210 nan 0.000 0.446 236 V N 6.904 126.994 119.914 0.293 0.000 2.604 236 V HA 0.453 4.573 4.120 0.000 0.000 0.305 236 V C -0.536 175.727 176.094 0.282 0.000 1.043 236 V CA -0.666 61.802 62.300 0.281 0.000 0.888 236 V CB 1.903 33.886 31.823 0.268 0.000 0.995 236 V HN 0.677 nan 8.190 nan 0.000 0.429 237 K N 5.487 125.999 120.400 0.188 0.000 2.276 237 K HA 0.514 4.834 4.320 0.000 0.000 0.285 237 K C -1.143 175.439 176.600 -0.030 0.000 1.062 237 K CA -0.333 55.945 56.287 -0.015 0.000 0.918 237 K CB 0.810 33.292 32.500 -0.030 0.000 1.055 237 K HN 0.659 nan 8.250 nan 0.000 0.477 238 I N 3.888 124.400 120.570 -0.096 0.000 2.406 238 I HA 0.155 4.326 4.170 0.000 0.000 0.290 238 I C -0.046 175.999 176.117 -0.121 0.000 0.999 238 I CA -0.512 60.741 61.300 -0.078 0.000 1.124 238 I CB 1.711 39.666 38.000 -0.076 0.000 1.289 238 I HN 0.394 nan 8.210 nan 0.000 0.441 239 E N 4.255 124.403 120.200 -0.087 0.000 2.204 239 E HA 0.767 5.118 4.350 0.000 0.000 0.276 239 E C -0.120 176.440 176.600 -0.067 0.000 0.974 239 E CA -0.384 55.966 56.400 -0.083 0.000 0.815 239 E CB 2.037 31.701 29.700 -0.059 0.000 1.119 239 E HN 0.813 nan 8.360 nan 0.000 0.393 240 G N 2.203 110.964 108.800 -0.064 0.000 2.841 240 G HA2 -0.124 3.837 3.960 0.000 0.000 0.684 240 G HA3 -0.124 3.837 3.960 0.000 0.000 0.684 240 G C -0.409 174.467 174.900 -0.040 0.000 1.273 240 G CA -1.007 44.065 45.100 -0.047 0.000 0.811 240 G HN 0.403 nan 8.290 nan 0.000 0.631 241 I N 2.083 122.638 120.570 -0.025 0.000 2.683 241 I HA 0.036 4.206 4.170 0.000 0.000 0.286 241 I C 0.617 176.738 176.117 0.008 0.000 1.175 241 I CA 0.553 61.850 61.300 -0.005 0.000 1.429 241 I CB 0.358 38.358 38.000 0.000 0.000 1.371 241 I HN 0.691 nan 8.210 nan 0.000 0.569 242 D N 3.794 124.216 120.400 0.036 0.000 2.708 242 D HA -0.174 4.467 4.640 0.000 0.000 0.236 242 D C 0.296 176.596 176.300 -0.001 0.000 1.146 242 D CA 0.885 54.909 54.000 0.040 0.000 0.662 242 D CB -0.785 40.036 40.800 0.036 0.000 1.059 242 D HN 0.684 nan 8.370 nan 0.000 0.428 243 A N 0.392 123.196 122.820 -0.027 0.000 2.407 243 A HA 0.518 4.839 4.320 0.000 0.000 0.248 243 A C 1.158 178.695 177.584 -0.078 0.000 1.082 243 A CA 0.493 52.497 52.037 -0.056 0.000 0.785 243 A CB 0.607 19.565 19.000 -0.070 0.000 1.020 243 A HN 0.290 nan 8.150 nan 0.000 0.489 244 T N -1.644 112.858 114.554 -0.087 0.000 2.948 244 T HA 0.673 5.024 4.350 0.000 0.000 0.285 244 T C 0.934 175.533 174.700 -0.169 0.000 1.019 244 T CA 0.235 62.266 62.100 -0.115 0.000 1.013 244 T CB 1.509 70.329 68.868 -0.079 0.000 1.117 244 T HN 2.370 nan 8.240 nan 0.000 0.533 245 G N -0.645 108.012 108.800 -0.239 0.000 2.238 245 G HA2 0.008 3.969 3.960 0.000 0.000 0.217 245 G HA3 0.008 3.969 3.960 0.000 0.000 0.217 245 G C 0.501 175.066 174.900 -0.560 0.000 0.996 245 G CA 0.194 45.122 45.100 -0.285 0.000 0.632 245 G HN 1.284 nan 8.290 nan 0.000 0.503 246 G N 0.286 108.652 108.800 -0.723 0.000 3.414 246 G HA2 0.409 4.369 3.960 0.000 0.000 0.196 246 G HA3 0.409 4.369 3.960 0.000 0.000 0.196 246 G C 0.845 174.780 174.900 -1.609 0.000 1.486 246 G CA 0.959 45.211 45.100 -1.413 0.000 0.811 246 G HN 0.541 nan 8.290 nan 0.000 0.704 247 N N 0.101 118.207 118.700 -0.989 0.000 2.331 247 N HA -0.087 4.653 4.740 0.000 0.000 0.180 247 N C 0.951 176.339 175.510 -0.203 0.000 1.019 247 N CA 0.627 53.468 53.050 -0.349 0.000 0.881 247 N CB -0.119 38.389 38.487 0.034 0.000 0.972 247 N HN 0.362 nan 8.380 nan 0.000 0.435 248 N N 0.793 119.372 118.700 -0.203 0.000 2.895 248 N HA 0.010 4.750 4.740 0.000 0.000 0.277 248 N C -1.176 174.261 175.510 -0.122 0.000 1.185 248 N CA 0.049 53.040 53.050 -0.099 0.000 1.106 248 N CB 0.096 38.557 38.487 -0.044 0.000 1.422 248 N HN 0.382 nan 8.380 nan 0.000 0.521 249 Q N 1.196 120.933 119.800 -0.106 0.000 2.451 249 Q HA 0.368 4.709 4.340 0.000 0.000 0.281 249 Q C -2.283 173.695 176.000 -0.037 0.000 1.099 249 Q CA -1.738 54.013 55.803 -0.086 0.000 0.806 249 Q CB 2.505 31.175 28.738 -0.113 0.000 1.419 249 Q HN 0.382 nan 8.270 nan 0.000 0.427 250 P HA 0.030 nan 4.420 nan 0.000 0.228 250 P C -1.290 176.011 177.300 0.003 0.000 1.764 250 P CA 0.158 63.254 63.100 -0.007 0.000 0.929 250 P CB -0.332 31.363 31.700 -0.008 0.000 1.675 251 N N -0.397 118.308 118.700 0.008 0.000 2.530 251 N HA 0.396 5.136 4.740 0.000 0.000 0.283 251 N C -0.188 175.337 175.510 0.025 0.000 1.238 251 N CA -1.152 51.909 53.050 0.018 0.000 0.971 251 N CB 1.104 39.605 38.487 0.025 0.000 1.195 251 N HN -0.172 nan 8.380 nan 0.000 0.583 252 I N 1.055 121.642 120.570 0.029 0.000 2.556 252 I HA 0.148 4.319 4.170 0.000 0.000 0.284 252 I C -1.704 174.437 176.117 0.040 0.000 1.114 252 I CA -1.516 59.803 61.300 0.032 0.000 1.418 252 I CB 0.468 38.486 38.000 0.029 0.000 1.394 252 I HN 0.470 nan 8.210 nan 0.000 0.552 253 P HA 0.328 nan 4.420 nan 0.000 0.279 253 P C -1.360 175.975 177.300 0.058 0.000 1.276 253 P CA -0.313 62.820 63.100 0.055 0.000 0.801 253 P CB 1.426 33.160 31.700 0.056 0.000 1.127 254 D N -1.350 119.093 120.400 0.072 0.000 2.859 254 D HA 0.346 4.986 4.640 0.000 0.000 0.223 254 D C 0.625 176.995 176.300 0.117 0.000 1.218 254 D CA -0.528 53.521 54.000 0.081 0.000 0.850 254 D CB 1.481 42.322 40.800 0.067 0.000 1.656 254 D HN 0.072 nan 8.370 nan 0.000 0.484 255 I N 3.015 123.658 120.570 0.121 0.000 2.429 255 I HA 0.108 4.279 4.170 0.000 0.000 0.247 255 I C -1.092 175.154 176.117 0.214 0.000 1.099 255 I CA 0.005 61.401 61.300 0.160 0.000 1.422 255 I CB -0.404 37.670 38.000 0.122 0.000 1.112 255 I HN 0.437 nan 8.210 nan 0.000 0.430 256 P HA -0.165 nan 4.420 nan 0.000 0.219 256 P C 1.368 178.813 177.300 0.242 0.000 1.146 256 P CA 1.474 64.679 63.100 0.175 0.000 0.808 256 P CB -0.031 31.732 31.700 0.105 0.000 0.779 257 A N -0.839 122.129 122.820 0.247 0.000 1.972 257 A HA -0.244 4.076 4.320 0.000 0.000 0.219 257 A C 2.192 180.073 177.584 0.495 0.000 1.169 257 A CA 1.750 53.970 52.037 0.306 0.000 0.635 257 A CB -1.677 17.368 19.000 0.076 0.000 0.810 257 A HN 0.206 nan 8.150 nan 0.000 0.446 258 H N -0.111 119.187 119.070 0.381 0.000 2.457 258 H HA 0.087 4.644 4.556 0.000 0.000 0.294 258 H C 1.163 176.862 175.328 0.618 0.000 1.064 258 H CA 1.435 57.798 56.048 0.526 0.000 1.330 258 H CB -0.155 29.814 29.762 0.345 0.000 1.395 258 H HN 0.383 nan 8.280 nan 0.000 0.541 259 L N -0.583 120.852 121.223 0.352 0.000 2.685 259 L HA 0.097 4.437 4.340 0.000 0.000 0.233 259 L C -0.020 176.955 176.870 0.174 0.000 1.173 259 L CA -0.232 54.699 54.840 0.152 0.000 0.961 259 L CB 0.116 42.252 42.059 0.129 0.000 1.217 259 L HN 0.359 nan 8.230 nan 0.000 0.478 260 W N 0.447 121.747 121.300 -0.001 0.000 2.492 260 W HA 0.293 4.954 4.660 0.000 0.000 0.287 260 W C -1.942 174.307 176.519 -0.451 0.000 1.008 260 W CA -0.511 56.715 57.345 -0.198 0.000 1.557 260 W CB 1.064 30.404 29.460 -0.200 0.000 1.419 260 W HN -0.065 nan 8.180 nan 0.000 0.408 261 Y N 6.650 126.577 120.300 -0.621 0.000 2.805 261 Y HA 0.218 4.768 4.550 0.000 0.000 0.339 261 Y C 0.280 175.891 175.900 -0.482 0.000 1.012 261 Y CA -0.320 57.520 58.100 -0.435 0.000 1.262 261 Y CB -0.025 38.389 38.460 -0.077 0.000 1.100 261 Y HN 0.397 nan 8.280 nan 0.000 0.559 262 F N -0.606 118.917 119.950 -0.713 0.000 2.511 262 F HA -0.289 4.238 4.527 0.000 0.000 0.625 262 F C 1.067 176.341 175.800 -0.876 0.000 0.499 262 F CA 1.311 58.959 58.000 -0.586 0.000 1.029 262 F CB -1.364 37.401 39.000 -0.392 0.000 1.823 262 F HN 0.575 nan 8.300 nan 0.000 0.261 263 G N -0.967 107.132 108.800 -1.167 0.000 2.430 263 G HA2 0.512 4.472 3.960 0.000 0.000 0.300 263 G HA3 0.512 4.472 3.960 0.000 0.000 0.300 263 G C -1.823 172.498 174.900 -0.964 0.000 1.330 263 G CA -0.827 43.506 45.100 -1.280 0.000 0.813 263 G HN 0.135 nan 8.290 nan 0.000 0.487 264 L N 0.590 121.541 121.223 -0.454 0.000 2.559 264 L HA 0.534 4.875 4.340 0.000 0.000 0.274 264 L C 0.209 176.924 176.870 -0.259 0.000 1.205 264 L CA 0.165 54.920 54.840 -0.142 0.000 0.907 264 L CB 0.413 42.488 42.059 0.027 0.000 1.153 264 L HN 0.482 nan 8.230 nan 0.000 0.490 265 I N 2.712 123.100 120.570 -0.302 0.000 2.619 265 I HA 0.582 4.753 4.170 0.000 0.000 0.292 265 I C 0.774 176.476 176.117 -0.691 0.000 1.100 265 I CA 0.322 61.318 61.300 -0.507 0.000 1.043 265 I CB 1.769 39.392 38.000 -0.628 0.000 1.239 265 I HN 0.650 nan 8.210 nan 0.000 0.420 266 G N 3.359 111.552 108.800 -1.012 0.000 2.176 266 G HA2 -0.318 3.642 3.960 0.000 0.000 0.253 266 G HA3 -0.318 3.642 3.960 0.000 0.000 0.253 266 G C 0.630 175.085 174.900 -0.742 0.000 0.979 266 G CA 0.666 44.857 45.100 -1.515 0.000 0.641 266 G HN 0.910 nan 8.290 nan 0.000 0.530 267 T N -3.037 111.280 114.554 -0.395 0.000 3.054 267 T HA 0.410 4.760 4.350 0.000 0.000 0.255 267 T C 1.337 175.994 174.700 -0.071 0.000 1.035 267 T CA 0.698 62.707 62.100 -0.152 0.000 0.941 267 T CB 0.125 68.939 68.868 -0.089 0.000 1.026 267 T HN 0.999 nan 8.240 nan 0.000 0.533 268 c N 2.523 121.083 118.600 -0.068 0.000 2.653 268 c HA 0.602 5.173 4.570 0.000 0.000 0.421 268 c C 0.502 174.639 174.090 0.079 0.000 1.334 268 c CA -0.815 55.529 56.329 0.026 0.000 1.885 268 c CB -1.352 41.191 42.510 0.055 0.000 2.645 268 c HN 0.598 nan 8.230 nan 0.000 0.601 269 L N 0.000 121.259 121.223 0.060 0.000 2.949 269 L HA 0.000 4.340 4.340 0.000 0.000 0.249 269 L CA 0.000 54.881 54.840 0.068 0.000 0.813 269 L CB 0.000 42.087 42.059 0.047 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502