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 1o8c_1_A DATA FIRST_RESID 1 DATA SEQUENCE LQALLLEQQD GKTLASVQTL DESRLPEGDV TVDVHWSSLN YKDALAITGK DATA SEQUENCE GKIIRNFPMI PGIDFAGTVR TSEDPRFHAG QEVLLTGWGV GENHWGGLAE DATA SEQUENCE QARVKGDWLV AMPQGLDARK AMIIGTAGFT AMLCVMALED AGVRPQDGEI DATA SEQUENCE VVTGASGGVG STAVALLHKL GYQVVAVSGR ESTHEYLKSL GASRVLPRDE DATA SEQUENCE FAESRPLEKQ VWAGAIDTVG DKVLAKVLAQ MNYGGCVAAC GLAGGFTLPT DATA SEQUENCE TVMPFILRNV RLQGVDSVMT PPERRAQAWQ RLVADLPESF YTQAAKEISL DATA SEQUENCE SEAPNFAEAI INNQIQGRTL VKVN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.858 176.870 -0.021 0.000 1.165 1 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 1 L CB 0.000 42.059 42.059 0.001 0.000 0.961 2 Q N 2.900 122.681 119.800 -0.033 0.000 2.288 2 Q HA 0.741 5.081 4.340 0.000 0.000 0.254 2 Q C -0.300 175.666 176.000 -0.057 0.000 0.932 2 Q CA 0.098 55.876 55.803 -0.042 0.000 0.902 2 Q CB 1.993 30.704 28.738 -0.044 0.000 1.203 2 Q HN 0.643 nan 8.270 nan 0.000 0.415 3 A N 2.640 125.418 122.820 -0.071 0.000 2.488 3 A HA 0.443 4.763 4.320 0.000 0.000 0.298 3 A C -1.366 176.150 177.584 -0.114 0.000 1.044 3 A CA -0.728 51.246 52.037 -0.105 0.000 0.693 3 A CB 1.156 20.067 19.000 -0.148 0.000 1.272 3 A HN 0.562 nan 8.150 nan 0.000 0.402 4 L N 2.950 124.108 121.223 -0.108 0.000 2.410 4 L HA 0.474 4.814 4.340 0.000 0.000 0.273 4 L C -0.717 176.059 176.870 -0.156 0.000 1.144 4 L CA 0.094 54.875 54.840 -0.098 0.000 0.863 4 L CB 0.425 42.447 42.059 -0.062 0.000 1.140 4 L HN 0.641 nan 8.230 nan 0.000 0.463 5 L N 6.941 128.080 121.223 -0.139 0.000 2.381 5 L HA 0.454 4.794 4.340 0.000 0.000 0.274 5 L C -1.053 175.770 176.870 -0.078 0.000 0.988 5 L CA -0.565 54.168 54.840 -0.178 0.000 0.824 5 L CB 1.870 43.822 42.059 -0.179 0.000 1.263 5 L HN 0.604 nan 8.230 nan 0.000 0.410 6 L N 4.516 125.720 121.223 -0.031 0.000 2.275 6 L HA 0.479 4.819 4.340 0.000 0.000 0.288 6 L C 0.059 177.042 176.870 0.189 0.000 1.046 6 L CA -0.423 54.480 54.840 0.105 0.000 0.805 6 L CB 1.436 43.631 42.059 0.227 0.000 1.193 6 L HN 0.547 nan 8.230 nan 0.000 0.426 7 E N 2.784 123.007 120.200 0.038 0.000 2.336 7 E HA 0.431 4.781 4.350 0.000 0.000 0.267 7 E C -1.294 175.093 176.600 -0.354 0.000 0.906 7 E CA -0.849 55.513 56.400 -0.063 0.000 0.781 7 E CB 3.072 32.746 29.700 -0.042 0.000 1.261 7 E HN 0.449 nan 8.360 nan 0.000 0.436 8 Q N 2.062 121.559 119.800 -0.504 0.000 2.321 8 Q HA 0.234 4.574 4.340 0.000 0.000 0.270 8 Q C -1.645 174.178 176.000 -0.296 0.000 1.032 8 Q CA -0.529 54.899 55.803 -0.626 0.000 0.784 8 Q CB 1.325 29.350 28.738 -1.189 0.000 1.264 8 Q HN 0.462 nan 8.270 nan 0.000 0.448 9 Q N 2.692 122.365 119.800 -0.212 0.000 2.340 9 Q HA 0.295 4.635 4.340 0.000 0.000 0.276 9 Q C -1.086 174.855 176.000 -0.098 0.000 1.048 9 Q CA -0.909 54.818 55.803 -0.125 0.000 0.832 9 Q CB 1.478 30.164 28.738 -0.087 0.000 1.373 9 Q HN 0.727 nan 8.270 nan 0.000 0.409 10 D N 0.789 121.147 120.400 -0.070 0.000 2.686 10 D HA -0.213 4.427 4.640 0.000 0.000 0.235 10 D C 1.061 177.328 176.300 -0.054 0.000 1.160 10 D CA 2.430 56.399 54.000 -0.050 0.000 0.645 10 D CB -1.126 39.650 40.800 -0.040 0.000 1.039 10 D HN 1.119 nan 8.370 nan 0.000 0.423 11 G N -1.044 107.717 108.800 -0.066 0.000 2.396 11 G HA2 -0.395 3.565 3.960 0.000 0.000 0.242 11 G HA3 -0.395 3.565 3.960 0.000 0.000 0.242 11 G C 0.516 175.367 174.900 -0.081 0.000 1.069 11 G CA 0.728 45.793 45.100 -0.058 0.000 0.633 11 G HN 0.535 nan 8.290 nan 0.000 0.517 12 K N 1.163 121.508 120.400 -0.092 0.000 2.144 12 K HA 0.530 4.850 4.320 0.000 0.000 0.270 12 K C -0.251 176.259 176.600 -0.149 0.000 1.005 12 K CA -0.076 56.156 56.287 -0.091 0.000 0.932 12 K CB 1.025 33.486 32.500 -0.066 0.000 1.021 12 K HN 0.111 nan 8.250 nan 0.000 0.462 13 T N 2.860 117.344 114.554 -0.117 0.000 2.806 13 T HA 0.343 4.693 4.350 0.000 0.000 0.290 13 T C -0.161 174.490 174.700 -0.083 0.000 0.966 13 T CA -0.555 61.467 62.100 -0.131 0.000 1.060 13 T CB 0.309 69.164 68.868 -0.022 0.000 0.927 13 T HN 0.250 nan 8.240 nan 0.000 0.485 14 L N 2.721 123.889 121.223 -0.091 0.000 2.322 14 L HA 0.745 5.085 4.340 0.000 0.000 0.281 14 L C 0.097 176.949 176.870 -0.031 0.000 1.014 14 L CA -1.033 53.774 54.840 -0.055 0.000 0.815 14 L CB 1.480 43.502 42.059 -0.061 0.000 1.247 14 L HN 0.649 nan 8.230 nan 0.000 0.421 15 A N 2.525 125.333 122.820 -0.020 0.000 2.318 15 A HA 0.849 5.169 4.320 0.000 0.000 0.317 15 A C -0.365 177.207 177.584 -0.019 0.000 1.159 15 A CA -0.400 51.629 52.037 -0.014 0.000 0.799 15 A CB 1.307 20.305 19.000 -0.004 0.000 1.194 15 A HN 0.681 nan 8.150 nan 0.000 0.479 16 S N 0.714 116.397 115.700 -0.027 0.000 2.550 16 S HA 0.658 5.128 4.470 0.000 0.000 0.270 16 S C -1.038 173.539 174.600 -0.039 0.000 1.145 16 S CA -0.693 57.491 58.200 -0.028 0.000 0.852 16 S CB 1.210 64.395 63.200 -0.026 0.000 1.119 16 S HN 0.850 nan 8.310 nan 0.000 0.465 17 V N 2.410 122.304 119.914 -0.034 0.000 2.432 17 V HA 0.452 4.572 4.120 0.000 0.000 0.275 17 V C -0.085 175.985 176.094 -0.040 0.000 1.043 17 V CA -0.119 62.155 62.300 -0.043 0.000 0.925 17 V CB 0.812 32.614 31.823 -0.035 0.000 0.985 17 V HN 0.904 nan 8.190 nan 0.000 0.466 18 Q N 1.943 121.714 119.800 -0.049 0.000 2.399 18 Q HA 0.486 4.826 4.340 0.000 0.000 0.276 18 Q C -0.667 175.313 176.000 -0.033 0.000 1.098 18 Q CA -0.779 55.002 55.803 -0.037 0.000 0.827 18 Q CB 2.303 31.018 28.738 -0.037 0.000 1.386 18 Q HN 0.655 nan 8.270 nan 0.000 0.443 19 T N 2.352 116.894 114.554 -0.019 0.000 2.794 19 T HA 0.346 4.696 4.350 0.000 0.000 0.304 19 T C -0.063 174.638 174.700 0.002 0.000 0.973 19 T CA -0.214 61.879 62.100 -0.012 0.000 0.972 19 T CB -0.286 68.577 68.868 -0.009 0.000 0.952 19 T HN 0.216 nan 8.240 nan 0.000 0.509 20 L N 2.360 123.588 121.223 0.008 0.000 2.416 20 L HA 0.549 4.889 4.340 0.000 0.000 0.262 20 L C 0.515 177.411 176.870 0.043 0.000 1.093 20 L CA -0.985 53.881 54.840 0.043 0.000 0.801 20 L CB 0.864 42.971 42.059 0.080 0.000 1.191 20 L HN 0.471 nan 8.230 nan 0.000 0.459 21 D N -0.870 119.564 120.400 0.056 0.000 2.229 21 D HA 0.094 4.734 4.640 0.000 0.000 0.249 21 D C 0.855 177.184 176.300 0.047 0.000 1.027 21 D CA -0.374 53.649 54.000 0.038 0.000 0.923 21 D CB 1.300 42.117 40.800 0.028 0.000 1.174 21 D HN 0.489 nan 8.370 nan 0.000 0.443 22 E N 0.368 120.584 120.200 0.026 0.000 2.136 22 E HA -0.283 4.067 4.350 0.000 0.000 0.202 22 E C 1.823 178.428 176.600 0.009 0.000 1.019 22 E CA 1.635 58.045 56.400 0.017 0.000 0.819 22 E CB -0.102 29.599 29.700 0.001 0.000 0.739 22 E HN 0.562 nan 8.360 nan 0.000 0.458 23 S N 0.574 116.276 115.700 0.003 0.000 2.419 23 S HA -0.120 4.351 4.470 0.000 0.000 0.233 23 S C 1.803 176.381 174.600 -0.036 0.000 1.016 23 S CA 0.642 58.832 58.200 -0.018 0.000 0.974 23 S CB -0.111 63.081 63.200 -0.013 0.000 0.786 23 S HN 0.153 nan 8.310 nan 0.000 0.492 24 R N 0.600 121.102 120.500 0.004 0.000 2.193 24 R HA 0.277 4.617 4.340 0.000 0.000 0.213 24 R C 0.632 176.808 176.300 -0.207 0.000 1.055 24 R CA 0.061 56.148 56.100 -0.020 0.000 0.995 24 R CB -0.628 29.776 30.300 0.173 0.000 0.893 24 R HN 0.468 nan 8.270 nan 0.000 0.459 25 L N 3.211 124.386 121.223 -0.080 0.000 2.483 25 L HA 0.062 4.402 4.340 0.000 0.000 0.276 25 L C -1.656 175.026 176.870 -0.313 0.000 1.213 25 L CA -1.383 53.371 54.840 -0.143 0.000 0.843 25 L CB -0.106 41.962 42.059 0.014 0.000 1.107 25 L HN -0.058 nan 8.230 nan 0.000 0.487 26 P HA 0.109 nan 4.420 nan 0.000 0.274 26 P C -0.700 176.495 177.300 -0.176 0.000 1.237 26 P CA -0.547 62.324 63.100 -0.382 0.000 0.793 26 P CB 0.594 31.953 31.700 -0.567 0.000 0.977 27 E N -0.229 119.889 120.200 -0.136 0.000 2.436 27 E HA 0.385 4.735 4.350 0.000 0.000 0.262 27 E C 0.397 176.983 176.600 -0.023 0.000 1.063 27 E CA 0.620 56.976 56.400 -0.073 0.000 0.944 27 E CB 0.208 29.867 29.700 -0.069 0.000 0.950 27 E HN 0.728 nan 8.360 nan 0.000 0.444 28 G N 1.880 110.653 108.800 -0.044 0.000 2.219 28 G HA2 0.011 3.971 3.960 0.000 0.000 0.304 28 G HA3 0.011 3.971 3.960 0.000 0.000 0.304 28 G C -0.283 174.563 174.900 -0.091 0.000 1.712 28 G CA -0.605 44.450 45.100 -0.076 0.000 0.905 28 G HN 0.521 nan 8.290 nan 0.000 0.706 29 D N -0.166 120.158 120.400 -0.127 0.000 2.378 29 D HA 0.044 4.684 4.640 0.000 0.000 0.227 29 D C 0.733 176.989 176.300 -0.073 0.000 1.012 29 D CA 0.283 54.229 54.000 -0.090 0.000 0.905 29 D CB 0.447 41.194 40.800 -0.088 0.000 0.895 29 D HN 0.354 nan 8.370 nan 0.000 0.532 30 V N 0.455 120.312 119.914 -0.094 0.000 2.525 30 V HA 0.304 4.424 4.120 0.000 0.000 0.299 30 V C -0.156 175.898 176.094 -0.068 0.000 1.034 30 V CA -0.819 61.429 62.300 -0.087 0.000 0.863 30 V CB 1.878 33.601 31.823 -0.167 0.000 0.999 30 V HN -0.054 nan 8.190 nan 0.000 0.423 31 T N 4.503 119.024 114.554 -0.056 0.000 2.799 31 T HA 0.596 4.946 4.350 0.000 0.000 0.286 31 T C -0.248 174.405 174.700 -0.079 0.000 0.973 31 T CA -0.327 61.737 62.100 -0.060 0.000 1.035 31 T CB 1.508 70.347 68.868 -0.048 0.000 0.932 31 T HN 0.374 nan 8.240 nan 0.000 0.469 32 V N 3.554 123.395 119.914 -0.121 0.000 2.444 32 V HA 0.255 4.375 4.120 0.000 0.000 0.294 32 V C -0.224 175.744 176.094 -0.209 0.000 1.022 32 V CA -1.090 61.122 62.300 -0.146 0.000 0.850 32 V CB 1.785 33.548 31.823 -0.100 0.000 0.992 32 V HN 0.819 nan 8.190 nan 0.000 0.426 33 D N 3.952 124.237 120.400 -0.191 0.000 2.367 33 D HA 0.126 4.766 4.640 0.000 0.000 0.255 33 D C 0.094 176.153 176.300 -0.402 0.000 1.300 33 D CA 0.244 54.108 54.000 -0.227 0.000 0.959 33 D CB 1.415 42.130 40.800 -0.142 0.000 1.064 33 D HN 0.252 nan 8.370 nan 0.000 0.509 34 V N 3.213 122.950 119.914 -0.295 0.000 2.521 34 V HA -0.014 4.106 4.120 0.000 0.000 0.286 34 V C 1.253 177.268 176.094 -0.132 0.000 1.034 34 V CA 0.242 62.406 62.300 -0.227 0.000 1.045 34 V CB 0.566 32.269 31.823 -0.201 0.000 0.974 34 V HN 0.619 nan 8.190 nan 0.000 0.480 35 H N 2.047 121.094 119.070 -0.037 0.000 2.729 35 H HA 0.214 4.770 4.556 0.000 0.000 0.263 35 H C -0.499 174.506 175.328 -0.538 0.000 0.961 35 H CA -0.096 55.795 56.048 -0.261 0.000 1.217 35 H CB 0.646 30.318 29.762 -0.151 0.000 1.447 35 H HN 0.577 nan 8.280 nan 0.000 0.496 36 W N -0.190 121.200 121.300 0.149 0.000 3.167 36 W HA 0.552 5.212 4.660 0.000 0.000 0.324 36 W C -0.437 176.153 176.519 0.118 0.000 1.230 36 W CA -0.577 56.834 57.345 0.109 0.000 1.184 36 W CB 1.853 31.372 29.460 0.098 0.000 1.414 36 W HN -0.232 nan 8.180 nan 0.000 0.551 37 S N 0.593 116.499 115.700 0.343 0.000 2.880 37 S HA 0.861 5.331 4.470 0.000 0.000 0.308 37 S C -0.875 173.853 174.600 0.213 0.000 1.195 37 S CA -0.140 58.211 58.200 0.251 0.000 0.866 37 S CB 1.160 64.472 63.200 0.185 0.000 1.254 37 S HN 0.787 nan 8.310 nan 0.000 0.571 38 S N 0.065 115.859 115.700 0.157 0.000 2.625 38 S HA 0.680 5.150 4.470 0.000 0.000 0.271 38 S C -2.012 172.646 174.600 0.096 0.000 1.161 38 S CA -0.853 57.421 58.200 0.123 0.000 0.820 38 S CB 0.664 63.945 63.200 0.134 0.000 1.137 38 S HN 0.628 nan 8.310 nan 0.000 0.470 39 L N 2.265 123.537 121.223 0.080 0.000 2.305 39 L HA 0.558 4.898 4.340 0.000 0.000 0.284 39 L C -0.172 176.754 176.870 0.093 0.000 1.013 39 L CA -0.733 54.155 54.840 0.079 0.000 0.819 39 L CB 1.338 43.443 42.059 0.076 0.000 1.227 39 L HN 0.674 nan 8.230 nan 0.000 0.417 40 N N 0.906 119.663 118.700 0.094 0.000 2.518 40 N HA 0.134 4.874 4.740 0.000 0.000 0.284 40 N C 0.450 176.040 175.510 0.133 0.000 1.230 40 N CA -0.622 52.499 53.050 0.118 0.000 0.941 40 N CB 1.457 40.010 38.487 0.109 0.000 1.219 40 N HN 0.483 nan 8.380 nan 0.000 0.560 41 Y N 1.113 121.436 120.300 0.038 0.000 2.207 41 Y HA -0.159 4.391 4.550 0.000 0.000 0.287 41 Y C 2.402 178.320 175.900 0.030 0.000 1.156 41 Y CA 1.820 59.940 58.100 0.033 0.000 1.182 41 Y CB 0.171 38.646 38.460 0.024 0.000 0.979 41 Y HN 0.479 nan 8.280 nan 0.000 0.521 42 K N -0.047 120.452 120.400 0.165 0.000 2.097 42 K HA -0.174 4.146 4.320 0.000 0.000 0.205 42 K C 1.554 178.161 176.600 0.011 0.000 1.050 42 K CA 1.600 57.938 56.287 0.084 0.000 0.938 42 K CB -0.181 32.369 32.500 0.082 0.000 0.718 42 K HN 0.414 nan 8.250 nan 0.000 0.442 43 D N 0.376 120.789 120.400 0.022 0.000 2.144 43 D HA -0.151 4.489 4.640 0.000 0.000 0.199 43 D C 1.724 178.011 176.300 -0.021 0.000 0.984 43 D CA 1.173 55.181 54.000 0.012 0.000 0.834 43 D CB -0.044 40.778 40.800 0.037 0.000 0.955 43 D HN 0.231 nan 8.370 nan 0.000 0.465 44 A N 0.890 123.671 122.820 -0.065 0.000 1.930 44 A HA -0.092 4.229 4.320 0.000 0.000 0.217 44 A C 2.421 179.915 177.584 -0.151 0.000 1.175 44 A CA 0.708 52.678 52.037 -0.112 0.000 0.627 44 A CB -0.687 18.209 19.000 -0.173 0.000 0.815 44 A HN 0.168 nan 8.150 nan 0.000 0.443 45 L N -0.836 120.266 121.223 -0.203 0.000 2.046 45 L HA -0.204 4.136 4.340 0.000 0.000 0.208 45 L C 3.126 179.968 176.870 -0.047 0.000 1.077 45 L CA 1.093 55.846 54.840 -0.144 0.000 0.747 45 L CB -0.597 41.394 42.059 -0.113 0.000 0.896 45 L HN 0.452 nan 8.230 nan 0.000 0.432 46 A N 0.410 123.216 122.820 -0.024 0.000 1.877 46 A HA -0.185 4.135 4.320 0.000 0.000 0.216 46 A C 2.177 179.784 177.584 0.038 0.000 1.186 46 A CA 1.616 53.663 52.037 0.017 0.000 0.620 46 A CB -0.675 18.329 19.000 0.008 0.000 0.822 46 A HN 0.349 nan 8.150 nan 0.000 0.443 47 I N 0.246 120.823 120.570 0.013 0.000 2.315 47 I HA -0.187 3.983 4.170 0.000 0.000 0.248 47 I C 2.513 178.636 176.117 0.010 0.000 1.117 47 I CA 1.729 63.039 61.300 0.018 0.000 1.404 47 I CB -0.286 37.719 38.000 0.008 0.000 1.071 47 I HN 0.531 nan 8.210 nan 0.000 0.419 48 T N -2.297 112.251 114.554 -0.009 0.000 3.100 48 T HA 0.227 4.577 4.350 0.000 0.000 0.253 48 T C 1.610 176.308 174.700 -0.004 0.000 1.118 48 T CA 0.427 62.517 62.100 -0.016 0.000 1.058 48 T CB 0.262 69.108 68.868 -0.037 0.000 0.953 48 T HN 0.507 nan 8.240 nan 0.000 0.515 49 G N 1.469 110.281 108.800 0.021 0.000 2.155 49 G HA2 -0.307 3.653 3.960 0.000 0.000 0.257 49 G HA3 -0.307 3.653 3.960 0.000 0.000 0.257 49 G C -0.036 174.880 174.900 0.026 0.000 0.983 49 G CA 0.427 45.552 45.100 0.042 0.000 0.676 49 G HN 0.829 nan 8.290 nan 0.000 0.528 50 K N 0.196 120.598 120.400 0.003 0.000 2.237 50 K HA 0.472 4.792 4.320 0.000 0.000 0.270 50 K C 1.629 178.235 176.600 0.010 0.000 1.015 50 K CA 0.577 56.866 56.287 0.002 0.000 0.949 50 K CB 0.176 32.666 32.500 -0.017 0.000 0.976 50 K HN 1.260 nan 8.250 nan 0.000 0.472 51 G N 2.757 111.568 108.800 0.018 0.000 2.189 51 G HA2 -0.372 3.588 3.960 0.000 0.000 0.267 51 G HA3 -0.372 3.588 3.960 0.000 0.000 0.267 51 G C -0.185 174.714 174.900 -0.001 0.000 0.975 51 G CA 0.712 45.818 45.100 0.010 0.000 0.644 51 G HN 0.836 nan 8.290 nan 0.000 0.537 52 K N -1.263 119.150 120.400 0.022 0.000 3.150 52 K HA -0.188 4.132 4.320 0.000 0.000 0.267 52 K C 1.382 177.987 176.600 0.009 0.000 1.028 52 K CA 0.723 57.028 56.287 0.030 0.000 0.753 52 K CB -1.196 31.311 32.500 0.012 0.000 1.288 52 K HN 0.389 nan 8.250 nan 0.000 0.473 53 I N 0.082 120.659 120.570 0.011 0.000 2.439 53 I HA -0.062 4.108 4.170 0.000 0.000 0.251 53 I C 1.112 177.210 176.117 -0.031 0.000 1.139 53 I CA 1.256 62.552 61.300 -0.007 0.000 1.438 53 I CB -0.226 37.773 38.000 -0.001 0.000 1.085 53 I HN 0.292 nan 8.210 nan 0.000 0.427 54 I N 0.367 120.912 120.570 -0.042 0.000 2.436 54 I HA 0.202 4.372 4.170 0.000 0.000 0.289 54 I C 0.821 176.824 176.117 -0.189 0.000 1.010 54 I CA -0.303 60.893 61.300 -0.173 0.000 1.098 54 I CB 1.852 39.673 38.000 -0.298 0.000 1.266 54 I HN -0.093 nan 8.210 nan 0.000 0.434 55 R N 2.749 123.134 120.500 -0.191 0.000 2.335 55 R HA 0.260 4.600 4.340 0.000 0.000 0.210 55 R C -0.250 175.980 176.300 -0.117 0.000 0.892 55 R CA 0.055 56.108 56.100 -0.078 0.000 1.048 55 R CB 0.097 30.386 30.300 -0.020 0.000 1.067 55 R HN 0.484 nan 8.270 nan 0.000 0.524 56 N N 0.383 118.896 118.700 -0.311 0.000 2.491 56 N HA 0.337 5.077 4.740 0.000 0.000 0.274 56 N C -1.586 173.738 175.510 -0.310 0.000 1.023 56 N CA -0.437 52.506 53.050 -0.178 0.000 0.902 56 N CB 1.220 39.671 38.487 -0.060 0.000 1.267 56 N HN -0.132 nan 8.380 nan 0.000 0.503 57 F N 1.476 121.474 119.950 0.080 0.000 2.523 57 F HA 0.599 5.126 4.527 0.000 0.000 0.329 57 F C -1.448 174.420 175.800 0.114 0.000 1.061 57 F CA -1.760 56.294 58.000 0.089 0.000 0.967 57 F CB 0.534 39.563 39.000 0.048 0.000 1.218 57 F HN 0.270 nan 8.300 nan 0.000 0.480 58 P HA 0.410 nan 4.420 nan 0.000 0.274 58 P C -1.219 176.245 177.300 0.273 0.000 1.237 58 P CA -0.392 62.907 63.100 0.331 0.000 0.793 58 P CB 1.090 32.926 31.700 0.226 0.000 0.977 59 M N 1.363 120.986 119.600 0.037 0.000 2.324 59 M HA 0.394 4.874 4.480 0.000 0.000 0.288 59 M C -1.594 174.436 176.300 -0.450 0.000 1.097 59 M CA -0.571 54.621 55.300 -0.181 0.000 0.928 59 M CB 1.315 33.819 32.600 -0.161 0.000 1.648 59 M HN 0.186 nan 8.290 nan 0.000 0.460 60 I N 8.000 128.064 120.570 -0.844 0.000 2.337 60 I HA 0.341 4.511 4.170 0.000 0.000 0.291 60 I C -1.960 174.041 176.117 -0.193 0.000 1.046 60 I CA -1.491 59.491 61.300 -0.529 0.000 1.324 60 I CB 0.725 38.359 38.000 -0.609 0.000 1.409 60 I HN 0.541 nan 8.210 nan 0.000 0.494 61 P HA 0.309 nan 4.420 nan 0.000 0.289 61 P C -0.204 177.109 177.300 0.022 0.000 1.299 61 P CA -0.193 62.893 63.100 -0.024 0.000 0.766 61 P CB 0.959 32.650 31.700 -0.016 0.000 1.226 62 G N 0.068 108.899 108.800 0.052 0.000 2.992 62 G HA2 -0.083 3.877 3.960 0.000 0.000 0.677 62 G HA3 -0.083 3.877 3.960 0.000 0.000 0.677 62 G C 0.433 175.407 174.900 0.123 0.000 1.191 62 G CA -0.082 45.073 45.100 0.092 0.000 1.178 62 G HN 0.647 nan 8.290 nan 0.000 0.506 63 I N -2.321 118.302 120.570 0.088 0.000 3.291 63 I HA 0.246 4.416 4.170 0.000 0.000 0.279 63 I C -0.369 175.781 176.117 0.055 0.000 1.294 63 I CA 0.426 61.762 61.300 0.061 0.000 1.428 63 I CB 0.021 38.035 38.000 0.024 0.000 1.070 63 I HN 0.139 nan 8.210 nan 0.000 0.478 64 D N 1.687 122.146 120.400 0.099 0.000 2.481 64 D HA 0.606 5.246 4.640 0.000 0.000 0.244 64 D C -0.798 175.622 176.300 0.200 0.000 1.057 64 D CA -0.084 53.961 54.000 0.074 0.000 0.848 64 D CB 2.298 43.159 40.800 0.103 0.000 1.388 64 D HN 0.218 nan 8.370 nan 0.000 0.475 65 F N -0.782 119.208 119.950 0.066 0.000 2.713 65 F HA 0.849 5.376 4.527 0.000 0.000 0.311 65 F C -1.865 173.960 175.800 0.042 0.000 1.141 65 F CA -1.256 56.783 58.000 0.066 0.000 0.939 65 F CB 1.200 40.229 39.000 0.047 0.000 1.325 65 F HN 0.365 nan 8.300 nan 0.000 0.453 66 A N 0.788 123.828 122.820 0.367 0.000 2.488 66 A HA 0.974 5.294 4.320 0.000 0.000 0.298 66 A C -0.549 177.187 177.584 0.254 0.000 1.044 66 A CA -0.127 52.048 52.037 0.229 0.000 0.693 66 A CB 1.267 20.343 19.000 0.125 0.000 1.272 66 A HN 2.211 nan 8.150 nan 0.000 0.402 67 G N -0.382 108.494 108.800 0.127 0.000 2.435 67 G HA2 0.588 4.548 3.960 0.000 0.000 0.296 67 G HA3 0.588 4.548 3.960 0.000 0.000 0.296 67 G C -1.024 173.810 174.900 -0.111 0.000 1.240 67 G CA 0.099 45.136 45.100 -0.105 0.000 0.872 67 G HN 0.960 nan 8.290 nan 0.000 0.480 68 T N 0.584 114.986 114.554 -0.253 0.000 2.823 68 T HA 0.539 4.889 4.350 0.000 0.000 0.279 68 T C 0.031 174.673 174.700 -0.096 0.000 0.998 68 T CA -0.295 61.744 62.100 -0.102 0.000 0.994 68 T CB 1.861 70.721 68.868 -0.013 0.000 0.960 68 T HN 0.494 nan 8.240 nan 0.000 0.448 69 V N 4.332 124.208 119.914 -0.064 0.000 2.485 69 V HA 0.125 4.245 4.120 0.000 0.000 0.287 69 V C 1.653 177.726 176.094 -0.036 0.000 1.022 69 V CA 0.184 62.449 62.300 -0.059 0.000 1.067 69 V CB 0.520 32.310 31.823 -0.055 0.000 0.967 69 V HN 0.792 nan 8.190 nan 0.000 0.479 70 R N 3.128 123.604 120.500 -0.039 0.000 2.052 70 R HA 0.048 4.388 4.340 0.000 0.000 0.224 70 R C 0.623 176.921 176.300 -0.004 0.000 1.149 70 R CA 1.448 57.535 56.100 -0.021 0.000 0.962 70 R CB 0.295 30.576 30.300 -0.032 0.000 0.856 70 R HN 0.874 nan 8.270 nan 0.000 0.433 71 T N -2.923 111.626 114.554 -0.009 0.000 2.841 71 T HA 0.528 4.878 4.350 0.000 0.000 0.296 71 T C -0.946 173.759 174.700 0.008 0.000 1.166 71 T CA -0.844 61.260 62.100 0.006 0.000 1.007 71 T CB 1.914 70.782 68.868 0.000 0.000 1.253 71 T HN 0.016 nan 8.240 nan 0.000 0.511 72 S N -0.568 115.148 115.700 0.027 0.000 2.592 72 S HA 0.333 4.803 4.470 0.000 0.000 0.275 72 S C -0.525 174.097 174.600 0.036 0.000 1.169 72 S CA -0.615 57.611 58.200 0.042 0.000 0.958 72 S CB 1.373 64.636 63.200 0.104 0.000 1.095 72 S HN 0.739 nan 8.310 nan 0.000 0.471 73 E N 1.916 122.126 120.200 0.017 0.000 2.465 73 E HA 0.098 4.448 4.350 0.000 0.000 0.195 73 E C -0.695 175.913 176.600 0.014 0.000 1.028 73 E CA -0.118 56.286 56.400 0.007 0.000 0.899 73 E CB 0.436 30.128 29.700 -0.014 0.000 1.032 73 E HN 0.471 nan 8.360 nan 0.000 0.468 74 D N 1.647 122.077 120.400 0.050 0.000 2.349 74 D HA 0.104 4.744 4.640 0.000 0.000 0.232 74 D C -1.780 174.571 176.300 0.085 0.000 1.071 74 D CA -2.287 51.759 54.000 0.076 0.000 0.832 74 D CB 1.843 42.737 40.800 0.156 0.000 1.086 74 D HN -0.134 nan 8.370 nan 0.000 0.504 75 P HA 0.030 nan 4.420 nan 0.000 0.242 75 P C 0.906 178.179 177.300 -0.045 0.000 1.197 75 P CA 0.251 63.354 63.100 0.005 0.000 0.765 75 P CB 0.438 32.129 31.700 -0.015 0.000 0.936 76 R N -1.327 119.094 120.500 -0.132 0.000 2.236 76 R HA 0.127 4.467 4.340 0.000 0.000 0.208 76 R C 0.264 176.195 176.300 -0.616 0.000 1.036 76 R CA 0.617 56.470 56.100 -0.411 0.000 1.001 76 R CB -0.138 29.780 30.300 -0.635 0.000 0.896 76 R HN 0.220 nan 8.270 nan 0.000 0.464 77 F N -0.394 119.584 119.950 0.046 0.000 2.546 77 F HA 0.325 4.852 4.527 0.000 0.000 0.320 77 F C 0.045 175.878 175.800 0.054 0.000 1.076 77 F CA -1.304 56.697 58.000 0.001 0.000 0.928 77 F CB 1.563 40.528 39.000 -0.059 0.000 1.189 77 F HN 0.009 nan 8.300 nan 0.000 0.465 78 H N -0.442 118.727 119.070 0.166 0.000 2.895 78 H HA 0.809 5.365 4.556 0.000 0.000 0.373 78 H C -0.802 174.573 175.328 0.078 0.000 1.174 78 H CA -1.746 54.354 56.048 0.086 0.000 1.144 78 H CB 1.046 30.834 29.762 0.042 0.000 1.793 78 H HN 0.859 nan 8.280 nan 0.000 0.551 79 A N 1.185 124.080 122.820 0.126 0.000 2.566 79 A HA 0.390 4.710 4.320 0.000 0.000 0.245 79 A C 1.633 179.265 177.584 0.081 0.000 1.056 79 A CA 0.975 53.053 52.037 0.069 0.000 0.757 79 A CB -1.423 17.619 19.000 0.069 0.000 0.979 79 A HN 1.795 nan 8.150 nan 0.000 0.508 80 G N 0.865 109.683 108.800 0.030 0.000 2.232 80 G HA2 -0.226 3.734 3.960 0.000 0.000 0.226 80 G HA3 -0.226 3.734 3.960 0.000 0.000 0.226 80 G C 0.398 175.297 174.900 -0.002 0.000 0.996 80 G CA 0.386 45.513 45.100 0.045 0.000 0.626 80 G HN 1.136 nan 8.290 nan 0.000 0.509 81 Q N 1.144 120.866 119.800 -0.130 0.000 2.304 81 Q HA 0.396 4.736 4.340 0.000 0.000 0.260 81 Q C -0.343 175.616 176.000 -0.070 0.000 0.965 81 Q CA -0.342 55.346 55.803 -0.192 0.000 0.898 81 Q CB 0.419 28.844 28.738 -0.522 0.000 1.196 81 Q HN 0.317 nan 8.270 nan 0.000 0.402 82 E N 2.894 123.080 120.200 -0.023 0.000 2.290 82 E HA 0.178 4.528 4.350 0.000 0.000 0.277 82 E C -0.438 176.151 176.600 -0.018 0.000 1.035 82 E CA -0.041 56.358 56.400 -0.003 0.000 0.873 82 E CB 1.061 30.771 29.700 0.016 0.000 1.029 82 E HN 0.471 nan 8.360 nan 0.000 0.419 83 V N 0.253 120.149 119.914 -0.030 0.000 3.102 83 V HA 0.756 4.876 4.120 0.000 0.000 0.312 83 V C -0.567 175.460 176.094 -0.112 0.000 1.135 83 V CA -1.173 61.087 62.300 -0.067 0.000 1.022 83 V CB 1.743 33.502 31.823 -0.106 0.000 1.056 83 V HN 0.495 nan 8.190 nan 0.000 0.436 84 L N 0.884 121.971 121.223 -0.227 0.000 2.303 84 L HA 0.976 5.316 4.340 0.000 0.000 0.256 84 L C -1.027 175.577 176.870 -0.443 0.000 1.034 84 L CA -0.942 53.699 54.840 -0.333 0.000 0.832 84 L CB 2.005 43.790 42.059 -0.457 0.000 1.403 84 L HN 0.908 nan 8.230 nan 0.000 0.419 85 L N 0.701 121.569 121.223 -0.592 0.000 2.482 85 L HA 0.852 5.192 4.340 0.000 0.000 0.263 85 L C -1.204 175.448 176.870 -0.363 0.000 0.957 85 L CA 0.152 54.658 54.840 -0.556 0.000 0.836 85 L CB 2.348 43.777 42.059 -1.050 0.000 1.324 85 L HN 1.071 nan 8.230 nan 0.000 0.406 86 T N 1.146 115.580 114.554 -0.199 0.000 2.916 86 T HA 0.845 5.195 4.350 0.000 0.000 0.298 86 T C 0.221 174.788 174.700 -0.221 0.000 1.031 86 T CA 0.061 62.053 62.100 -0.179 0.000 0.993 86 T CB 1.745 70.498 68.868 -0.192 0.000 1.045 86 T HN 1.558 nan 8.240 nan 0.000 0.454 87 G N 2.144 110.832 108.800 -0.186 0.000 2.512 87 G HA2 -0.184 3.776 3.960 0.000 0.000 0.254 87 G HA3 -0.184 3.776 3.960 0.000 0.000 0.254 87 G C 0.068 174.813 174.900 -0.259 0.000 1.199 87 G CA 0.506 45.443 45.100 -0.270 0.000 0.941 87 G HN 1.738 nan 8.290 nan 0.000 0.569 88 W N -0.907 120.183 121.300 -0.350 0.000 3.160 88 W HA -0.025 4.635 4.660 0.000 0.000 0.299 88 W C 1.993 178.062 176.519 -0.750 0.000 1.141 88 W CA 1.778 58.733 57.345 -0.649 0.000 0.612 88 W CB -1.671 27.114 29.460 -1.125 0.000 2.186 88 W HN 2.714 nan 8.180 nan 0.000 1.364 89 G N -1.982 106.662 108.800 -0.260 0.000 2.199 89 G HA2 -0.269 3.691 3.960 0.000 0.000 0.254 89 G HA3 -0.269 3.691 3.960 0.000 0.000 0.254 89 G C 0.150 174.971 174.900 -0.132 0.000 0.982 89 G CA -0.206 44.782 45.100 -0.187 0.000 0.632 89 G HN 0.569 nan 8.290 nan 0.000 0.529 90 V N 0.886 120.691 119.914 -0.183 0.000 2.655 90 V HA 0.441 4.561 4.120 0.000 0.000 0.300 90 V C 1.972 178.113 176.094 0.078 0.000 1.044 90 V CA 1.585 63.897 62.300 0.021 0.000 1.095 90 V CB 0.828 32.698 31.823 0.077 0.000 0.952 90 V HN 2.007 nan 8.190 nan 0.000 0.485 91 G N 3.294 112.182 108.800 0.148 0.000 2.184 91 G HA2 -0.247 3.713 3.960 0.000 0.000 0.264 91 G HA3 -0.247 3.713 3.960 0.000 0.000 0.264 91 G C 0.450 175.377 174.900 0.045 0.000 0.975 91 G CA 0.739 45.895 45.100 0.094 0.000 0.642 91 G HN 0.749 nan 8.290 nan 0.000 0.536 92 E N -0.752 119.475 120.200 0.043 0.000 3.249 92 E HA 0.090 4.440 4.350 0.000 0.000 0.184 92 E C 1.625 178.228 176.600 0.007 0.000 1.163 92 E CA 0.249 56.651 56.400 0.003 0.000 1.353 92 E CB -0.003 29.689 29.700 -0.013 0.000 1.466 92 E HN 0.511 nan 8.360 nan 0.000 0.502 93 N N 0.302 119.031 118.700 0.049 0.000 2.235 93 N HA 0.043 4.783 4.740 0.000 0.000 0.231 93 N C -0.573 175.044 175.510 0.179 0.000 1.177 93 N CA 0.009 53.101 53.050 0.070 0.000 0.874 93 N CB 0.769 39.285 38.487 0.048 0.000 1.097 93 N HN 0.103 nan 8.380 nan 0.000 0.518 94 H N -0.573 118.566 119.070 0.114 0.000 3.099 94 H HA 0.162 4.719 4.556 0.000 0.000 0.342 94 H C -1.240 174.268 175.328 0.301 0.000 1.054 94 H CA -0.635 55.530 56.048 0.195 0.000 1.328 94 H CB 0.769 30.651 29.762 0.199 0.000 1.876 94 H HN -0.036 nan 8.280 nan 0.000 0.495 95 W N 3.930 125.210 121.300 -0.034 0.000 2.409 95 W HA 0.231 4.891 4.660 0.000 0.000 0.338 95 W C 0.982 177.618 176.519 0.195 0.000 1.273 95 W CA 1.279 58.647 57.345 0.038 0.000 1.299 95 W CB 0.090 29.516 29.460 -0.056 0.000 1.192 95 W HN 0.724 nan 8.180 nan 0.000 0.565 96 G N 1.163 110.126 108.800 0.271 0.000 2.857 96 G HA2 0.500 4.460 3.960 0.000 0.000 0.217 96 G HA3 0.500 4.460 3.960 0.000 0.000 0.217 96 G C 0.697 175.698 174.900 0.169 0.000 1.357 96 G CA -0.253 44.996 45.100 0.249 0.000 1.033 96 G HN 0.608 nan 8.290 nan 0.000 0.571 97 G N -1.074 107.859 108.800 0.222 0.000 3.088 97 G HA2 0.226 4.186 3.960 0.000 0.000 0.217 97 G HA3 0.226 4.186 3.960 0.000 0.000 0.217 97 G C 0.633 175.586 174.900 0.088 0.000 1.159 97 G CA -0.262 44.965 45.100 0.211 0.000 0.760 97 G HN 0.276 nan 8.290 nan 0.000 0.550 98 L N 1.792 123.043 121.223 0.048 0.000 2.480 98 L HA 0.595 4.935 4.340 0.000 0.000 0.243 98 L C 0.379 177.222 176.870 -0.045 0.000 1.315 98 L CA -0.231 54.614 54.840 0.008 0.000 1.231 98 L CB -0.071 41.992 42.059 0.006 0.000 1.444 98 L HN 0.175 nan 8.230 nan 0.000 0.409 99 A N 0.167 122.953 122.820 -0.057 0.000 2.583 99 A HA 0.352 4.672 4.320 0.000 0.000 0.292 99 A C 0.326 177.855 177.584 -0.092 0.000 1.045 99 A CA -0.624 51.365 52.037 -0.080 0.000 0.672 99 A CB 0.899 19.845 19.000 -0.090 0.000 1.283 99 A HN 0.394 nan 8.150 nan 0.000 0.419 100 E N -0.076 120.077 120.200 -0.079 0.000 2.347 100 E HA -0.063 4.287 4.350 0.000 0.000 0.196 100 E C 0.082 176.619 176.600 -0.105 0.000 1.008 100 E CA 0.884 57.238 56.400 -0.076 0.000 0.852 100 E CB 0.218 29.888 29.700 -0.051 0.000 0.783 100 E HN 0.522 nan 8.360 nan 0.000 0.505 101 Q N -0.710 119.021 119.800 -0.116 0.000 2.345 101 Q HA 0.610 4.951 4.340 0.000 0.000 0.275 101 Q C -1.603 174.292 176.000 -0.175 0.000 1.063 101 Q CA -0.596 55.121 55.803 -0.143 0.000 0.819 101 Q CB 2.564 31.259 28.738 -0.073 0.000 1.356 101 Q HN 0.057 nan 8.270 nan 0.000 0.418 102 A N 2.280 124.926 122.820 -0.290 0.000 2.454 102 A HA 0.824 5.144 4.320 0.000 0.000 0.302 102 A C -1.237 176.278 177.584 -0.115 0.000 1.079 102 A CA -0.683 51.206 52.037 -0.245 0.000 0.731 102 A CB 1.578 20.200 19.000 -0.630 0.000 1.299 102 A HN 0.689 nan 8.150 nan 0.000 0.413 103 R N 0.439 120.969 120.500 0.050 0.000 2.476 103 R HA 0.623 4.963 4.340 0.000 0.000 0.305 103 R C -0.967 175.469 176.300 0.227 0.000 0.965 103 R CA -0.543 55.602 56.100 0.075 0.000 0.867 103 R CB 2.019 32.338 30.300 0.032 0.000 1.176 103 R HN 0.838 nan 8.270 nan 0.000 0.447 104 V N -1.330 118.649 119.914 0.109 0.000 3.181 104 V HA 0.540 4.660 4.120 0.000 0.000 0.308 104 V C -0.624 175.281 176.094 -0.315 0.000 1.214 104 V CA -1.406 60.908 62.300 0.024 0.000 1.053 104 V CB 2.189 34.172 31.823 0.267 0.000 1.069 104 V HN 0.558 nan 8.190 nan 0.000 0.441 105 K N 0.961 120.842 120.400 -0.866 0.000 2.270 105 K HA 0.393 4.713 4.320 0.000 0.000 0.276 105 K C 1.365 177.584 176.600 -0.635 0.000 1.023 105 K CA 0.334 56.061 56.287 -0.933 0.000 0.955 105 K CB 1.285 32.809 32.500 -1.627 0.000 0.975 105 K HN 1.028 nan 8.250 nan 0.000 0.471 106 G N 2.509 111.083 108.800 -0.377 0.000 2.450 106 G HA2 -0.248 3.712 3.960 0.000 0.000 0.220 106 G HA3 -0.248 3.712 3.960 0.000 0.000 0.220 106 G C 0.813 175.643 174.900 -0.116 0.000 1.130 106 G CA 0.626 45.612 45.100 -0.189 0.000 0.760 106 G HN 0.628 nan 8.290 nan 0.000 0.557 107 D N -0.148 120.089 120.400 -0.272 0.000 2.263 107 D HA -0.070 4.570 4.640 0.000 0.000 0.208 107 D C 1.757 177.891 176.300 -0.277 0.000 0.971 107 D CA 0.537 54.389 54.000 -0.246 0.000 0.867 107 D CB -0.123 40.468 40.800 -0.347 0.000 0.929 107 D HN 0.502 nan 8.370 nan 0.000 0.492 108 W N 0.788 121.780 121.300 -0.513 0.000 3.003 108 W HA 0.240 4.900 4.660 0.000 0.000 0.257 108 W C 0.750 177.158 176.519 -0.184 0.000 1.308 108 W CA -0.399 56.576 57.345 -0.617 0.000 1.529 108 W CB -0.724 28.491 29.460 -0.409 0.000 1.115 108 W HN -0.090 nan 8.180 nan 0.000 0.659 109 L N 0.220 121.429 121.223 -0.023 0.000 2.399 109 L HA 0.428 4.768 4.340 0.000 0.000 0.265 109 L C -0.022 176.881 176.870 0.055 0.000 1.089 109 L CA -0.732 54.028 54.840 -0.134 0.000 0.802 109 L CB 1.179 42.867 42.059 -0.617 0.000 1.180 109 L HN -0.523 nan 8.230 nan 0.000 0.454 110 V N 1.656 121.564 119.914 -0.011 0.000 2.443 110 V HA 0.430 4.550 4.120 0.000 0.000 0.293 110 V C 0.274 176.385 176.094 0.029 0.000 1.021 110 V CA -0.877 61.444 62.300 0.035 0.000 0.848 110 V CB 1.557 33.303 31.823 -0.129 0.000 0.998 110 V HN 0.875 nan 8.190 nan 0.000 0.424 111 A N 5.239 128.170 122.820 0.185 0.000 2.540 111 A HA 0.396 4.716 4.320 0.000 0.000 0.239 111 A C 0.242 177.815 177.584 -0.018 0.000 1.061 111 A CA -0.117 52.002 52.037 0.136 0.000 0.758 111 A CB -0.113 18.946 19.000 0.098 0.000 0.991 111 A HN 0.946 nan 8.150 nan 0.000 0.502 112 M N 4.162 123.737 119.600 -0.041 0.000 2.390 112 M HA 0.193 4.673 4.480 0.000 0.000 0.353 112 M C -2.039 174.223 176.300 -0.064 0.000 1.623 112 M CA -1.421 53.821 55.300 -0.098 0.000 1.065 112 M CB -0.341 32.222 32.600 -0.061 0.000 2.025 112 M HN 0.385 nan 8.290 nan 0.000 0.461 113 P HA -0.017 nan 4.420 nan 0.000 0.266 113 P C -1.161 176.145 177.300 0.010 0.000 1.195 113 P CA -0.031 63.065 63.100 -0.006 0.000 0.768 113 P CB 0.334 32.059 31.700 0.042 0.000 0.838 114 Q N 1.084 120.902 119.800 0.030 0.000 2.300 114 Q HA 0.299 4.639 4.340 0.000 0.000 0.280 114 Q C 1.193 177.214 176.000 0.035 0.000 1.033 114 Q CA 1.258 57.078 55.803 0.029 0.000 0.903 114 Q CB -0.195 28.563 28.738 0.033 0.000 1.195 114 Q HN 0.829 nan 8.270 nan 0.000 0.386 115 G N 2.295 111.108 108.800 0.022 0.000 2.176 115 G HA2 -0.237 3.723 3.960 0.000 0.000 0.232 115 G HA3 -0.237 3.723 3.960 0.000 0.000 0.232 115 G C -0.726 174.177 174.900 0.004 0.000 0.986 115 G CA 0.019 45.132 45.100 0.021 0.000 0.643 115 G HN 0.482 nan 8.290 nan 0.000 0.522 116 L N 1.084 122.302 121.223 -0.008 0.000 2.333 116 L HA 0.866 5.206 4.340 0.000 0.000 0.263 116 L C -0.392 176.438 176.870 -0.067 0.000 1.014 116 L CA -0.253 54.564 54.840 -0.039 0.000 0.820 116 L CB 2.055 44.111 42.059 -0.004 0.000 1.352 116 L HN 0.408 nan 8.230 nan 0.000 0.421 117 D N 0.657 120.995 120.400 -0.104 0.000 2.614 117 D HA 0.581 5.221 4.640 0.000 0.000 0.264 117 D C 0.324 176.560 176.300 -0.108 0.000 1.092 117 D CA -0.074 53.875 54.000 -0.086 0.000 1.071 117 D CB 1.023 41.775 40.800 -0.080 0.000 1.443 117 D HN 0.540 nan 8.370 nan 0.000 0.528 118 A N -0.352 122.439 122.820 -0.048 0.000 1.933 118 A HA -0.155 4.165 4.320 0.000 0.000 0.218 118 A C 2.111 179.560 177.584 -0.225 0.000 1.175 118 A CA 1.657 53.690 52.037 -0.007 0.000 0.628 118 A CB -0.756 18.392 19.000 0.246 0.000 0.814 118 A HN 0.558 nan 8.150 nan 0.000 0.444 119 R N -0.152 120.002 120.500 -0.577 0.000 2.062 119 R HA -0.120 4.221 4.340 0.000 0.000 0.231 119 R C 2.115 178.123 176.300 -0.487 0.000 1.136 119 R CA 1.842 57.292 56.100 -1.083 0.000 0.948 119 R CB -0.251 29.298 30.300 -1.252 0.000 0.845 119 R HN 0.498 nan 8.270 nan 0.000 0.430 120 K N -0.198 119.998 120.400 -0.339 0.000 2.097 120 K HA -0.071 4.249 4.320 0.000 0.000 0.206 120 K C 2.038 178.698 176.600 0.100 0.000 1.049 120 K CA 1.230 57.397 56.287 -0.201 0.000 0.933 120 K CB -0.106 32.080 32.500 -0.524 0.000 0.717 120 K HN 0.216 nan 8.250 nan 0.000 0.442 121 A N 0.927 123.758 122.820 0.020 0.000 1.978 121 A HA -0.157 4.163 4.320 0.000 0.000 0.220 121 A C 2.001 179.702 177.584 0.195 0.000 1.170 121 A CA 1.428 53.522 52.037 0.095 0.000 0.636 121 A CB -0.241 18.671 19.000 -0.146 0.000 0.810 121 A HN 0.147 nan 8.150 nan 0.000 0.448 122 M N -1.017 118.648 119.600 0.109 0.000 2.501 122 M HA 0.210 4.691 4.480 0.000 0.000 0.261 122 M C 1.937 178.337 176.300 0.168 0.000 1.129 122 M CA 0.556 55.948 55.300 0.153 0.000 1.126 122 M CB -0.831 31.868 32.600 0.166 0.000 1.359 122 M HN 0.395 nan 8.290 nan 0.000 0.471 123 I N 0.272 120.938 120.570 0.160 0.000 2.226 123 I HA -0.320 3.850 4.170 0.000 0.000 0.245 123 I C 2.216 178.506 176.117 0.288 0.000 1.100 123 I CA 1.313 62.738 61.300 0.209 0.000 1.374 123 I CB -0.252 37.923 38.000 0.291 0.000 1.057 123 I HN 0.179 nan 8.210 nan 0.000 0.413 124 I N 0.100 120.882 120.570 0.352 0.000 2.110 124 I HA -0.100 4.070 4.170 0.000 0.000 0.236 124 I C 1.663 177.933 176.117 0.254 0.000 1.068 124 I CA 1.135 62.621 61.300 0.310 0.000 1.333 124 I CB -1.073 37.156 38.000 0.382 0.000 1.054 124 I HN 0.429 nan 8.210 nan 0.000 0.402 125 G N 0.348 109.340 108.800 0.320 0.000 2.633 125 G HA2 -0.329 3.631 3.960 0.000 0.000 0.263 125 G HA3 -0.329 3.631 3.960 0.000 0.000 0.263 125 G C 0.621 175.644 174.900 0.205 0.000 1.310 125 G CA 0.252 45.505 45.100 0.256 0.000 0.914 125 G HN 0.231 nan 8.290 nan 0.000 0.569 126 T N 1.049 115.692 114.554 0.148 0.000 2.788 126 T HA 0.067 4.417 4.350 0.000 0.000 0.268 126 T C 2.854 177.626 174.700 0.120 0.000 1.044 126 T CA 2.758 64.938 62.100 0.132 0.000 1.139 126 T CB -0.568 68.350 68.868 0.083 0.000 0.867 126 T HN 1.396 nan 8.240 nan 0.000 0.454 127 A N 1.008 123.884 122.820 0.094 0.000 1.898 127 A HA 0.152 4.472 4.320 0.000 0.000 0.216 127 A C 2.566 180.153 177.584 0.006 0.000 1.181 127 A CA 1.792 53.861 52.037 0.053 0.000 0.620 127 A CB -1.143 17.904 19.000 0.078 0.000 0.819 127 A HN 0.513 nan 8.150 nan 0.000 0.442 128 G N -1.557 107.256 108.800 0.023 0.000 2.408 128 G HA2 -0.111 3.849 3.960 0.000 0.000 0.215 128 G HA3 -0.111 3.849 3.960 0.000 0.000 0.215 128 G C 1.415 176.212 174.900 -0.172 0.000 1.156 128 G CA 0.946 46.004 45.100 -0.070 0.000 0.793 128 G HN 0.442 nan 8.290 nan 0.000 0.535 129 F N 2.378 122.114 119.950 -0.356 0.000 2.126 129 F HA -0.117 4.410 4.527 0.000 0.000 0.299 129 F C 2.728 178.318 175.800 -0.351 0.000 1.096 129 F CA 2.131 59.809 58.000 -0.538 0.000 1.255 129 F CB -0.550 38.130 39.000 -0.533 0.000 0.997 129 F HN 0.103 nan 8.300 nan 0.000 0.479 130 T N 0.477 114.874 114.554 -0.261 0.000 2.777 130 T HA -0.082 4.268 4.350 0.000 0.000 0.266 130 T C 2.228 176.749 174.700 -0.297 0.000 1.040 130 T CA 1.226 63.147 62.100 -0.299 0.000 1.141 130 T CB -0.756 68.035 68.868 -0.128 0.000 0.868 130 T HN 0.363 nan 8.240 nan 0.000 0.444 131 A N 1.238 123.914 122.820 -0.241 0.000 1.902 131 A HA -0.101 4.219 4.320 0.000 0.000 0.217 131 A C 2.225 179.642 177.584 -0.277 0.000 1.181 131 A CA 1.807 53.704 52.037 -0.233 0.000 0.623 131 A CB -0.632 18.244 19.000 -0.207 0.000 0.818 131 A HN 0.410 nan 8.150 nan 0.000 0.443 132 M N -0.273 119.126 119.600 -0.336 0.000 2.132 132 M HA 0.014 4.494 4.480 0.000 0.000 0.263 132 M C 1.836 177.928 176.300 -0.347 0.000 1.065 132 M CA 1.449 56.549 55.300 -0.333 0.000 1.122 132 M CB -0.605 31.772 32.600 -0.371 0.000 1.365 132 M HN 0.362 nan 8.290 nan 0.000 0.411 133 L N -1.242 119.704 121.223 -0.462 0.000 2.131 133 L HA -0.284 4.056 4.340 0.000 0.000 0.210 133 L C 2.392 179.097 176.870 -0.275 0.000 1.092 133 L CA 0.964 55.562 54.840 -0.404 0.000 0.759 133 L CB -0.827 40.925 42.059 -0.512 0.000 0.903 133 L HN 0.416 nan 8.230 nan 0.000 0.435 134 C N -1.327 117.817 119.300 -0.260 0.000 2.466 134 C HA -0.091 4.369 4.460 0.000 0.000 0.278 134 C C 2.804 177.673 174.990 -0.201 0.000 1.288 134 C CA 0.254 59.146 59.018 -0.211 0.000 1.722 134 C CB -0.386 27.230 27.740 -0.206 0.000 2.017 134 C HN 0.328 nan 8.230 nan 0.000 0.488 135 V N 0.771 120.557 119.914 -0.214 0.000 2.343 135 V HA -0.291 3.829 4.120 0.000 0.000 0.247 135 V C 2.347 178.350 176.094 -0.152 0.000 1.051 135 V CA 2.108 64.287 62.300 -0.201 0.000 1.036 135 V CB -0.539 31.172 31.823 -0.186 0.000 0.654 135 V HN 0.547 nan 8.190 nan 0.000 0.451 136 M N -0.442 119.068 119.600 -0.150 0.000 2.229 136 M HA -0.108 4.372 4.480 0.000 0.000 0.264 136 M C 2.226 178.467 176.300 -0.098 0.000 1.063 136 M CA 1.829 57.061 55.300 -0.114 0.000 1.114 136 M CB -0.441 32.079 32.600 -0.133 0.000 1.387 136 M HN 0.391 nan 8.290 nan 0.000 0.420 137 A N 0.241 122.990 122.820 -0.118 0.000 1.930 137 A HA -0.090 4.230 4.320 0.000 0.000 0.217 137 A C 2.054 179.591 177.584 -0.079 0.000 1.175 137 A CA 1.197 53.177 52.037 -0.096 0.000 0.627 137 A CB -0.803 18.132 19.000 -0.108 0.000 0.815 137 A HN 0.447 nan 8.150 nan 0.000 0.443 138 L N -0.768 120.395 121.223 -0.100 0.000 2.083 138 L HA -0.201 4.139 4.340 0.000 0.000 0.209 138 L C 2.557 179.405 176.870 -0.037 0.000 1.083 138 L CA 1.629 56.415 54.840 -0.090 0.000 0.752 138 L CB -0.612 41.347 42.059 -0.165 0.000 0.899 138 L HN 0.480 nan 8.230 nan 0.000 0.433 139 E N -0.008 120.177 120.200 -0.026 0.000 2.106 139 E HA -0.205 4.145 4.350 0.000 0.000 0.192 139 E C 1.678 178.279 176.600 0.003 0.000 0.984 139 E CA 1.122 57.531 56.400 0.015 0.000 0.806 139 E CB -0.006 29.703 29.700 0.015 0.000 0.750 139 E HN 0.420 nan 8.360 nan 0.000 0.458 140 D N 0.384 120.774 120.400 -0.017 0.000 2.218 140 D HA -0.113 4.527 4.640 0.000 0.000 0.204 140 D C 1.436 177.731 176.300 -0.008 0.000 0.976 140 D CA 1.029 55.020 54.000 -0.014 0.000 0.853 140 D CB -0.079 40.705 40.800 -0.026 0.000 0.939 140 D HN 0.154 nan 8.370 nan 0.000 0.481 141 A N -0.533 122.281 122.820 -0.010 0.000 2.251 141 A HA 0.445 4.765 4.320 0.000 0.000 0.209 141 A C 1.708 179.298 177.584 0.011 0.000 1.187 141 A CA 0.854 52.889 52.037 -0.004 0.000 0.823 141 A CB -0.208 18.784 19.000 -0.013 0.000 0.846 141 A HN 0.214 nan 8.150 nan 0.000 0.486 142 G N -1.272 107.540 108.800 0.019 0.000 2.143 142 G HA2 -0.202 3.758 3.960 0.000 0.000 0.248 142 G HA3 -0.202 3.758 3.960 0.000 0.000 0.248 142 G C 0.118 175.049 174.900 0.052 0.000 0.991 142 G CA 0.151 45.270 45.100 0.032 0.000 0.689 142 G HN 0.795 nan 8.290 nan 0.000 0.522 143 V N 1.273 121.225 119.914 0.063 0.000 2.405 143 V HA 0.487 4.607 4.120 0.000 0.000 0.264 143 V C 0.952 177.175 176.094 0.215 0.000 1.048 143 V CA 0.033 62.398 62.300 0.108 0.000 0.966 143 V CB 0.559 32.421 31.823 0.066 0.000 1.015 143 V HN 0.463 nan 8.190 nan 0.000 0.477 144 R N 4.908 125.517 120.500 0.182 0.000 2.828 144 R HA 0.436 4.776 4.340 0.000 0.000 0.264 144 R C -1.863 174.453 176.300 0.027 0.000 1.022 144 R CA -1.906 54.249 56.100 0.093 0.000 1.021 144 R CB 0.778 31.076 30.300 -0.005 0.000 1.163 144 R HN 0.246 nan 8.270 nan 0.000 0.494 145 P HA -0.285 nan 4.420 nan 0.000 0.216 145 P C 0.893 178.142 177.300 -0.084 0.000 1.154 145 P CA 1.434 64.300 63.100 -0.390 0.000 0.865 145 P CB 0.151 31.534 31.700 -0.528 0.000 0.789 146 Q N -0.932 118.826 119.800 -0.070 0.000 2.436 146 Q HA -0.131 4.209 4.340 0.000 0.000 0.209 146 Q C 0.780 176.791 176.000 0.017 0.000 0.965 146 Q CA 1.177 56.965 55.803 -0.024 0.000 0.910 146 Q CB -0.698 28.021 28.738 -0.032 0.000 0.980 146 Q HN 0.226 nan 8.270 nan 0.000 0.491 147 D N 1.056 121.483 120.400 0.046 0.000 2.312 147 D HA 0.131 4.771 4.640 0.000 0.000 0.211 147 D C 0.934 177.283 176.300 0.082 0.000 0.964 147 D CA 1.362 55.402 54.000 0.067 0.000 0.877 147 D CB 0.556 41.408 40.800 0.087 0.000 0.924 147 D HN 0.500 nan 8.370 nan 0.000 0.515 148 G N 0.038 108.899 108.800 0.101 0.000 2.315 148 G HA2 -0.096 3.864 3.960 0.000 0.000 0.296 148 G HA3 -0.096 3.864 3.960 0.000 0.000 0.296 148 G C -1.271 173.732 174.900 0.172 0.000 1.289 148 G CA -0.973 44.194 45.100 0.112 0.000 0.996 148 G HN 0.038 nan 8.290 nan 0.000 0.487 149 E N -0.195 120.130 120.200 0.208 0.000 2.354 149 E HA 0.410 4.760 4.350 0.000 0.000 0.269 149 E C -0.094 176.689 176.600 0.304 0.000 1.036 149 E CA -0.339 56.232 56.400 0.284 0.000 0.876 149 E CB 1.063 30.997 29.700 0.390 0.000 1.009 149 E HN 0.305 nan 8.360 nan 0.000 0.416 150 I N 2.744 123.403 120.570 0.148 0.000 2.354 150 I HA 0.198 4.368 4.170 0.000 0.000 0.292 150 I C 0.034 176.009 176.117 -0.238 0.000 0.989 150 I CA -0.640 60.631 61.300 -0.049 0.000 1.188 150 I CB 1.115 39.013 38.000 -0.170 0.000 1.342 150 I HN 0.244 nan 8.210 nan 0.000 0.457 151 V N 7.887 127.460 119.914 -0.567 0.000 2.472 151 V HA 0.545 4.665 4.120 0.000 0.000 0.290 151 V C -0.415 175.344 176.094 -0.559 0.000 1.037 151 V CA -0.339 61.439 62.300 -0.871 0.000 0.908 151 V CB 2.035 32.724 31.823 -1.889 0.000 0.985 151 V HN 0.461 nan 8.190 nan 0.000 0.454 152 V N 6.147 125.796 119.914 -0.441 0.000 2.444 152 V HA 0.497 4.617 4.120 0.000 0.000 0.294 152 V C 0.242 176.137 176.094 -0.332 0.000 1.022 152 V CA -0.279 61.822 62.300 -0.331 0.000 0.850 152 V CB 1.994 33.671 31.823 -0.242 0.000 0.992 152 V HN 1.043 nan 8.190 nan 0.000 0.426 153 T N 0.590 114.953 114.554 -0.318 0.000 2.934 153 T HA 0.607 4.957 4.350 0.000 0.000 0.283 153 T C 0.976 175.548 174.700 -0.213 0.000 1.005 153 T CA 0.150 62.066 62.100 -0.308 0.000 1.041 153 T CB 1.529 70.200 68.868 -0.328 0.000 1.042 153 T HN 1.879 nan 8.240 nan 0.000 0.505 154 G N 0.346 109.035 108.800 -0.184 0.000 2.395 154 G HA2 -0.072 3.888 3.960 0.000 0.000 0.300 154 G HA3 -0.072 3.888 3.960 0.000 0.000 0.300 154 G C 0.947 175.794 174.900 -0.088 0.000 0.998 154 G CA 0.229 45.257 45.100 -0.121 0.000 1.046 154 G HN 1.459 nan 8.290 nan 0.000 0.513 155 A N 0.049 122.810 122.820 -0.098 0.000 2.015 155 A HA 0.191 4.511 4.320 0.000 0.000 0.219 155 A C 2.612 180.204 177.584 0.013 0.000 1.163 155 A CA 2.265 54.257 52.037 -0.076 0.000 0.646 155 A CB -0.426 18.505 19.000 -0.115 0.000 0.806 155 A HN 1.725 nan 8.150 nan 0.000 0.448 156 S N -0.533 115.200 115.700 0.054 0.000 2.522 156 S HA 0.271 4.741 4.470 0.000 0.000 0.227 156 S C 1.248 175.939 174.600 0.151 0.000 0.986 156 S CA 0.400 58.704 58.200 0.172 0.000 0.929 156 S CB -0.645 62.630 63.200 0.125 0.000 0.769 156 S HN 0.645 nan 8.310 nan 0.000 0.529 157 G N 0.648 109.497 108.800 0.082 0.000 2.516 157 G HA2 0.470 4.430 3.960 0.000 0.000 0.276 157 G HA3 0.470 4.430 3.960 0.000 0.000 0.276 157 G C 0.977 175.940 174.900 0.105 0.000 1.390 157 G CA -0.310 44.837 45.100 0.077 0.000 1.050 157 G HN 0.339 nan 8.290 nan 0.000 0.519 158 G N -1.453 107.405 108.800 0.097 0.000 2.424 158 G HA2 -0.089 3.871 3.960 0.000 0.000 0.214 158 G HA3 -0.089 3.871 3.960 0.000 0.000 0.214 158 G C 1.710 176.668 174.900 0.097 0.000 1.202 158 G CA 1.351 46.524 45.100 0.121 0.000 0.793 158 G HN 0.433 nan 8.290 nan 0.000 0.534 159 V N 1.689 121.624 119.914 0.035 0.000 2.295 159 V HA -0.060 4.060 4.120 0.000 0.000 0.246 159 V C 3.165 179.234 176.094 -0.042 0.000 1.049 159 V CA 2.060 64.345 62.300 -0.024 0.000 1.024 159 V CB -1.153 30.633 31.823 -0.062 0.000 0.648 159 V HN 0.437 nan 8.190 nan 0.000 0.447 160 G N -0.561 108.219 108.800 -0.033 0.000 2.446 160 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 160 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 160 G C 1.857 176.746 174.900 -0.020 0.000 1.168 160 G CA 1.245 46.313 45.100 -0.054 0.000 0.771 160 G HN 0.504 nan 8.290 nan 0.000 0.551 161 S N 0.328 116.073 115.700 0.075 0.000 2.356 161 S HA -0.131 4.339 4.470 0.000 0.000 0.223 161 S C 2.587 177.271 174.600 0.141 0.000 1.032 161 S CA 1.825 60.118 58.200 0.155 0.000 1.005 161 S CB -0.543 62.853 63.200 0.327 0.000 0.867 161 S HN 0.484 nan 8.310 nan 0.000 0.449 162 T N 2.382 116.976 114.554 0.066 0.000 2.746 162 T HA -0.045 4.305 4.350 0.000 0.000 0.267 162 T C 2.124 176.663 174.700 -0.267 0.000 1.039 162 T CA 1.222 63.147 62.100 -0.291 0.000 1.142 162 T CB -0.517 68.195 68.868 -0.260 0.000 0.866 162 T HN 0.459 nan 8.240 nan 0.000 0.444 163 A N 1.063 123.779 122.820 -0.173 0.000 1.902 163 A HA -0.037 4.283 4.320 0.000 0.000 0.217 163 A C 2.607 180.097 177.584 -0.157 0.000 1.181 163 A CA 1.329 53.257 52.037 -0.181 0.000 0.623 163 A CB -1.050 17.845 19.000 -0.175 0.000 0.818 163 A HN 0.346 nan 8.150 nan 0.000 0.443 164 V N -0.122 119.716 119.914 -0.126 0.000 2.295 164 V HA -0.265 3.855 4.120 0.000 0.000 0.246 164 V C 3.056 179.110 176.094 -0.067 0.000 1.049 164 V CA 2.055 64.294 62.300 -0.100 0.000 1.024 164 V CB -1.236 30.521 31.823 -0.111 0.000 0.648 164 V HN 0.621 nan 8.190 nan 0.000 0.447 165 A N -0.481 122.282 122.820 -0.095 0.000 1.898 165 A HA -0.119 4.201 4.320 0.000 0.000 0.216 165 A C 2.220 179.760 177.584 -0.073 0.000 1.181 165 A CA 1.649 53.639 52.037 -0.078 0.000 0.620 165 A CB -0.492 18.428 19.000 -0.132 0.000 0.819 165 A HN 0.489 nan 8.150 nan 0.000 0.442 166 L N -0.711 120.420 121.223 -0.153 0.000 2.017 166 L HA -0.186 4.154 4.340 0.000 0.000 0.208 166 L C 2.606 179.462 176.870 -0.023 0.000 1.073 166 L CA 1.235 56.002 54.840 -0.121 0.000 0.745 166 L CB -0.541 41.411 42.059 -0.177 0.000 0.894 166 L HN 0.368 nan 8.230 nan 0.000 0.432 167 L N -1.141 120.068 121.223 -0.024 0.000 2.046 167 L HA -0.264 4.077 4.340 0.000 0.000 0.208 167 L C 2.671 179.653 176.870 0.187 0.000 1.077 167 L CA 1.368 56.249 54.840 0.067 0.000 0.747 167 L CB -0.689 41.321 42.059 -0.082 0.000 0.896 167 L HN 0.335 nan 8.230 nan 0.000 0.432 168 H N 0.228 119.315 119.070 0.030 0.000 2.321 168 H HA -0.190 4.366 4.556 0.000 0.000 0.300 168 H C 2.345 177.685 175.328 0.019 0.000 1.087 168 H CA 1.683 57.746 56.048 0.026 0.000 1.319 168 H CB 0.106 29.863 29.762 -0.010 0.000 1.379 168 H HN -0.014 nan 8.280 nan 0.000 0.501 169 K N 0.667 121.086 120.400 0.031 0.000 2.063 169 K HA -0.128 4.192 4.320 0.000 0.000 0.208 169 K C 1.879 178.439 176.600 -0.066 0.000 1.048 169 K CA 1.599 57.865 56.287 -0.035 0.000 0.928 169 K CB -0.338 32.167 32.500 0.008 0.000 0.713 169 K HN 0.438 nan 8.250 nan 0.000 0.442 170 L N -0.515 120.708 121.223 0.000 0.000 2.599 170 L HA 0.048 4.388 4.340 0.000 0.000 0.230 170 L C 1.238 178.020 176.870 -0.148 0.000 1.141 170 L CA 0.588 55.425 54.840 -0.005 0.000 0.877 170 L CB 0.132 42.280 42.059 0.149 0.000 1.009 170 L HN 0.530 nan 8.230 nan 0.000 0.447 171 G N -1.867 106.837 108.800 -0.161 0.000 2.179 171 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 171 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 171 G C 0.019 174.783 174.900 -0.227 0.000 0.990 171 G CA -0.595 44.362 45.100 -0.237 0.000 0.646 171 G HN 0.200 nan 8.290 nan 0.000 0.517 172 Y N 1.103 121.364 120.300 -0.065 0.000 2.336 172 Y HA 0.467 5.017 4.550 0.000 0.000 0.331 172 Y C 1.191 177.088 175.900 -0.004 0.000 1.211 172 Y CA 0.020 58.103 58.100 -0.028 0.000 1.346 172 Y CB 0.640 39.086 38.460 -0.025 0.000 1.271 172 Y HN 0.139 nan 8.280 nan 0.000 0.538 173 Q N 2.311 122.219 119.800 0.179 0.000 2.307 173 Q HA 0.316 4.656 4.340 0.000 0.000 0.259 173 Q C -1.227 174.861 176.000 0.145 0.000 0.998 173 Q CA -0.358 55.531 55.803 0.143 0.000 0.923 173 Q CB 0.683 29.491 28.738 0.117 0.000 1.196 173 Q HN 0.473 nan 8.270 nan 0.000 0.416 174 V N 4.022 124.004 119.914 0.112 0.000 2.483 174 V HA 0.393 4.513 4.120 0.000 0.000 0.295 174 V C -0.117 175.989 176.094 0.021 0.000 1.035 174 V CA -0.717 61.607 62.300 0.039 0.000 0.896 174 V CB 1.785 33.613 31.823 0.009 0.000 0.986 174 V HN 0.439 nan 8.190 nan 0.000 0.447 175 V N 3.741 123.638 119.914 -0.028 0.000 2.409 175 V HA 0.751 4.871 4.120 0.000 0.000 0.291 175 V C 0.362 176.363 176.094 -0.156 0.000 1.020 175 V CA -0.511 61.773 62.300 -0.026 0.000 0.848 175 V CB 1.633 33.526 31.823 0.117 0.000 0.990 175 V HN 1.019 nan 8.190 nan 0.000 0.430 176 A N 4.862 127.605 122.820 -0.128 0.000 2.306 176 A HA 0.825 5.145 4.320 0.000 0.000 0.314 176 A C -0.568 176.905 177.584 -0.186 0.000 1.164 176 A CA -0.480 51.452 52.037 -0.176 0.000 0.822 176 A CB 1.228 20.138 19.000 -0.150 0.000 1.130 176 A HN 0.674 nan 8.150 nan 0.000 0.496 177 V N 1.920 121.681 119.914 -0.255 0.000 2.384 177 V HA 0.652 4.772 4.120 0.000 0.000 0.287 177 V C 0.276 176.249 176.094 -0.201 0.000 1.020 177 V CA -0.233 61.901 62.300 -0.277 0.000 0.850 177 V CB 1.239 32.715 31.823 -0.579 0.000 0.987 177 V HN 0.922 nan 8.190 nan 0.000 0.436 178 S N 2.813 118.437 115.700 -0.127 0.000 2.541 178 S HA 0.654 5.124 4.470 0.000 0.000 0.280 178 S C 0.777 175.377 174.600 -0.000 0.000 1.112 178 S CA 0.135 58.295 58.200 -0.067 0.000 0.925 178 S CB 1.928 65.093 63.200 -0.059 0.000 1.067 178 S HN 0.955 nan 8.310 nan 0.000 0.479 179 G N 2.598 111.408 108.800 0.016 0.000 3.141 179 G HA2 0.262 4.222 3.960 0.000 0.000 0.218 179 G HA3 0.262 4.222 3.960 0.000 0.000 0.218 179 G C 0.148 175.089 174.900 0.069 0.000 1.170 179 G CA -0.200 44.928 45.100 0.047 0.000 0.769 179 G HN 0.579 nan 8.290 nan 0.000 0.546 180 R N -0.059 120.495 120.500 0.090 0.000 2.575 180 R HA 0.284 4.624 4.340 0.000 0.000 0.293 180 R C 0.192 176.607 176.300 0.192 0.000 0.983 180 R CA -0.738 55.425 56.100 0.103 0.000 0.887 180 R CB 1.679 32.022 30.300 0.071 0.000 1.184 180 R HN -0.051 nan 8.270 nan 0.000 0.445 181 E N 0.841 121.120 120.200 0.131 0.000 2.153 181 E HA -0.143 4.207 4.350 0.000 0.000 0.194 181 E C 1.464 178.099 176.600 0.059 0.000 0.988 181 E CA 1.779 58.190 56.400 0.018 0.000 0.811 181 E CB 0.131 29.767 29.700 -0.106 0.000 0.746 181 E HN 0.630 nan 8.360 nan 0.000 0.466 182 S N 0.479 116.225 115.700 0.076 0.000 2.507 182 S HA -0.092 4.378 4.470 0.000 0.000 0.235 182 S C 1.985 176.656 174.600 0.119 0.000 0.988 182 S CA 1.415 59.653 58.200 0.064 0.000 0.944 182 S CB -0.564 62.654 63.200 0.030 0.000 0.762 182 S HN 0.296 nan 8.310 nan 0.000 0.526 183 T N -1.646 113.024 114.554 0.193 0.000 3.081 183 T HA 0.150 4.500 4.350 0.000 0.000 0.255 183 T C 1.463 176.318 174.700 0.258 0.000 1.113 183 T CA 0.277 62.501 62.100 0.207 0.000 1.082 183 T CB -0.715 68.251 68.868 0.163 0.000 0.939 183 T HN 0.587 nan 8.240 nan 0.000 0.506 184 H N 1.406 120.524 119.070 0.080 0.000 2.290 184 H HA -0.039 4.517 4.556 0.000 0.000 0.298 184 H C 2.306 177.667 175.328 0.055 0.000 1.087 184 H CA 1.559 57.642 56.048 0.058 0.000 1.291 184 H CB 0.141 29.928 29.762 0.042 0.000 1.369 184 H HN 0.353 nan 8.280 nan 0.000 0.492 185 E N 0.680 121.004 120.200 0.205 0.000 2.106 185 E HA -0.167 4.184 4.350 0.000 0.000 0.192 185 E C 2.080 178.750 176.600 0.117 0.000 0.984 185 E CA 0.649 57.124 56.400 0.126 0.000 0.806 185 E CB -0.554 29.206 29.700 0.101 0.000 0.750 185 E HN 0.554 nan 8.360 nan 0.000 0.458 186 Y N 1.373 121.689 120.300 0.027 0.000 2.181 186 Y HA -0.171 4.379 4.550 0.000 0.000 0.288 186 Y C 2.134 178.028 175.900 -0.011 0.000 1.146 186 Y CA 1.397 59.499 58.100 0.003 0.000 1.164 186 Y CB -0.391 38.071 38.460 0.004 0.000 0.982 186 Y HN -0.068 nan 8.280 nan 0.000 0.515 187 L N 0.116 121.268 121.223 -0.117 0.000 2.056 187 L HA -0.195 4.145 4.340 0.000 0.000 0.207 187 L C 2.477 179.226 176.870 -0.203 0.000 1.078 187 L CA 1.568 56.268 54.840 -0.234 0.000 0.749 187 L CB -0.510 41.484 42.059 -0.109 0.000 0.901 187 L HN 0.105 nan 8.230 nan 0.000 0.433 188 K N -0.093 120.240 120.400 -0.112 0.000 2.103 188 K HA -0.171 4.149 4.320 0.000 0.000 0.207 188 K C 2.302 178.818 176.600 -0.140 0.000 1.048 188 K CA 1.728 57.957 56.287 -0.097 0.000 0.930 188 K CB -0.197 32.285 32.500 -0.029 0.000 0.716 188 K HN 0.374 nan 8.250 nan 0.000 0.444 189 S N 0.717 116.330 115.700 -0.144 0.000 2.453 189 S HA -0.024 4.446 4.470 0.000 0.000 0.231 189 S C 1.840 176.312 174.600 -0.213 0.000 1.005 189 S CA 0.555 58.669 58.200 -0.143 0.000 0.949 189 S CB -0.226 62.926 63.200 -0.080 0.000 0.774 189 S HN 0.202 nan 8.310 nan 0.000 0.510 190 L N 0.552 121.596 121.223 -0.297 0.000 2.418 190 L HA 0.296 4.636 4.340 0.000 0.000 0.218 190 L C 1.928 178.609 176.870 -0.315 0.000 1.125 190 L CA 0.690 55.366 54.840 -0.273 0.000 0.835 190 L CB -0.279 41.588 42.059 -0.321 0.000 0.953 190 L HN 0.658 nan 8.230 nan 0.000 0.454 191 G N -0.814 107.750 108.800 -0.394 0.000 2.234 191 G HA2 -0.103 3.857 3.960 0.000 0.000 0.153 191 G HA3 -0.103 3.857 3.960 0.000 0.000 0.153 191 G C 0.216 174.974 174.900 -0.237 0.000 1.013 191 G CA -0.251 44.464 45.100 -0.642 0.000 0.712 191 G HN 0.330 nan 8.290 nan 0.000 0.491 192 A N 0.634 123.358 122.820 -0.158 0.000 2.409 192 A HA 0.740 5.060 4.320 0.000 0.000 0.262 192 A C 1.490 179.054 177.584 -0.034 0.000 1.113 192 A CA 1.063 53.054 52.037 -0.077 0.000 0.790 192 A CB 0.633 19.573 19.000 -0.100 0.000 1.046 192 A HN 0.747 nan 8.150 nan 0.000 0.496 193 S N 1.189 116.899 115.700 0.017 0.000 2.387 193 S HA -0.004 4.466 4.470 0.000 0.000 0.226 193 S C 1.006 175.627 174.600 0.034 0.000 1.026 193 S CA 1.521 59.745 58.200 0.040 0.000 0.972 193 S CB -0.183 63.059 63.200 0.071 0.000 0.814 193 S HN 0.917 nan 8.310 nan 0.000 0.477 194 R N -0.960 119.558 120.500 0.029 0.000 2.733 194 R HA 0.622 4.962 4.340 0.000 0.000 0.272 194 R C -2.256 174.035 176.300 -0.015 0.000 1.029 194 R CA -0.880 55.235 56.100 0.026 0.000 0.888 194 R CB 1.140 31.478 30.300 0.063 0.000 1.251 194 R HN -0.079 nan 8.270 nan 0.000 0.464 195 V N 2.341 122.225 119.914 -0.050 0.000 2.443 195 V HA 0.404 4.524 4.120 0.000 0.000 0.293 195 V C -0.251 175.800 176.094 -0.073 0.000 1.021 195 V CA -0.742 61.458 62.300 -0.167 0.000 0.848 195 V CB 1.354 32.873 31.823 -0.505 0.000 0.998 195 V HN 0.512 nan 8.190 nan 0.000 0.424 196 L N 7.218 128.449 121.223 0.013 0.000 2.325 196 L HA 0.559 4.899 4.340 0.000 0.000 0.279 196 L C -2.134 174.821 176.870 0.141 0.000 1.054 196 L CA -1.787 53.142 54.840 0.150 0.000 0.804 196 L CB 2.229 44.485 42.059 0.330 0.000 1.200 196 L HN 0.387 nan 8.230 nan 0.000 0.436 197 P HA 0.107 nan 4.420 nan 0.000 0.278 197 P C -0.161 177.288 177.300 0.248 0.000 1.238 197 P CA -0.523 62.685 63.100 0.180 0.000 0.794 197 P CB 1.151 32.951 31.700 0.166 0.000 0.955 198 R N 2.101 122.694 120.500 0.155 0.000 2.148 198 R HA -0.117 4.223 4.340 0.000 0.000 0.223 198 R C 1.035 177.475 176.300 0.233 0.000 1.088 198 R CA 1.637 57.832 56.100 0.158 0.000 0.985 198 R CB -0.411 29.918 30.300 0.047 0.000 0.880 198 R HN 0.487 nan 8.270 nan 0.000 0.451 199 D N -0.163 120.337 120.400 0.167 0.000 2.378 199 D HA -0.145 4.495 4.640 0.000 0.000 0.222 199 D C 0.614 176.979 176.300 0.109 0.000 0.980 199 D CA 0.775 54.848 54.000 0.121 0.000 0.907 199 D CB -0.205 40.643 40.800 0.079 0.000 0.899 199 D HN 0.373 nan 8.370 nan 0.000 0.527 200 E N -1.190 119.099 120.200 0.149 0.000 2.476 200 E HA 0.092 4.442 4.350 0.000 0.000 0.191 200 E C -0.225 176.216 176.600 -0.265 0.000 1.064 200 E CA -0.103 56.275 56.400 -0.036 0.000 0.866 200 E CB 0.021 29.674 29.700 -0.078 0.000 0.952 200 E HN 0.279 nan 8.360 nan 0.000 0.492 201 F N -0.888 119.082 119.950 0.033 0.000 2.818 201 F HA 0.373 4.900 4.527 0.000 0.000 0.369 201 F C 0.986 176.795 175.800 0.016 0.000 1.327 201 F CA -0.369 57.650 58.000 0.031 0.000 1.211 201 F CB 0.694 39.711 39.000 0.029 0.000 1.036 201 F HN -0.020 nan 8.300 nan 0.000 0.510 202 A N -0.304 122.581 122.820 0.109 0.000 1.973 202 A HA 0.237 4.557 4.320 0.000 0.000 0.210 202 A C 0.736 178.343 177.584 0.039 0.000 1.200 202 A CA 0.403 52.482 52.037 0.070 0.000 0.707 202 A CB 0.117 19.147 19.000 0.050 0.000 0.862 202 A HN 0.404 nan 8.150 nan 0.000 0.461 203 E N -0.553 119.656 120.200 0.016 0.000 2.393 203 E HA 0.639 4.989 4.350 0.000 0.000 0.273 203 E C -1.103 175.490 176.600 -0.011 0.000 0.918 203 E CA -0.653 55.749 56.400 0.004 0.000 0.773 203 E CB 1.832 31.530 29.700 -0.003 0.000 1.275 203 E HN 0.219 nan 8.360 nan 0.000 0.451 204 S N 0.785 116.481 115.700 -0.005 0.000 2.537 204 S HA 0.514 4.984 4.470 0.000 0.000 0.271 204 S C -0.567 174.028 174.600 -0.008 0.000 1.148 204 S CA -1.175 57.018 58.200 -0.012 0.000 0.868 204 S CB 1.481 64.684 63.200 0.005 0.000 1.115 204 S HN 0.556 nan 8.310 nan 0.000 0.461 205 R N 0.939 121.430 120.500 -0.016 0.000 2.707 205 R HA 0.349 4.689 4.340 0.000 0.000 0.270 205 R C -1.613 174.684 176.300 -0.005 0.000 1.083 205 R CA -1.782 54.311 56.100 -0.011 0.000 1.182 205 R CB -0.080 30.209 30.300 -0.018 0.000 1.084 205 R HN 0.441 nan 8.270 nan 0.000 0.528 206 P HA -0.120 nan 4.420 nan 0.000 0.216 206 P C -0.317 176.978 177.300 -0.008 0.000 1.150 206 P CA 1.421 64.524 63.100 0.005 0.000 0.837 206 P CB 0.271 31.978 31.700 0.011 0.000 0.786 207 L N -0.546 120.669 121.223 -0.014 0.000 2.372 207 L HA 0.311 4.651 4.340 0.000 0.000 0.273 207 L C 0.373 177.225 176.870 -0.030 0.000 0.989 207 L CA -0.772 54.054 54.840 -0.023 0.000 0.841 207 L CB 2.031 44.079 42.059 -0.018 0.000 1.225 207 L HN -0.145 nan 8.230 nan 0.000 0.414 208 E N 2.308 122.485 120.200 -0.038 0.000 2.267 208 E HA 0.279 4.629 4.350 0.000 0.000 0.258 208 E C -0.459 176.099 176.600 -0.069 0.000 1.074 208 E CA -0.841 55.526 56.400 -0.055 0.000 0.915 208 E CB 1.552 31.214 29.700 -0.063 0.000 1.186 208 E HN 0.314 nan 8.360 nan 0.000 0.439 209 K N 1.309 121.655 120.400 -0.089 0.000 2.489 209 K HA -0.065 4.255 4.320 0.000 0.000 0.278 209 K C -0.260 176.259 176.600 -0.136 0.000 1.000 209 K CA 0.314 56.540 56.287 -0.103 0.000 1.012 209 K CB 0.353 32.784 32.500 -0.116 0.000 0.903 209 K HN 0.312 nan 8.250 nan 0.000 0.485 210 Q N 2.424 122.157 119.800 -0.113 0.000 2.262 210 Q HA 0.035 4.375 4.340 0.000 0.000 0.272 210 Q C 0.753 176.627 176.000 -0.210 0.000 1.076 210 Q CA -0.271 55.458 55.803 -0.124 0.000 0.905 210 Q CB 0.765 29.470 28.738 -0.054 0.000 1.182 210 Q HN 0.571 nan 8.270 nan 0.000 0.390 211 V N -1.518 118.179 119.914 -0.361 0.000 3.408 211 V HA 0.251 4.371 4.120 0.000 0.000 0.263 211 V C -0.272 175.523 176.094 -0.498 0.000 1.503 211 V CA -0.567 61.397 62.300 -0.561 0.000 1.046 211 V CB -0.032 31.223 31.823 -0.946 0.000 0.851 211 V HN 0.580 nan 8.190 nan 0.000 0.435 212 W N 0.640 121.945 121.300 0.009 0.000 2.376 212 W HA 0.820 5.480 4.660 0.000 0.000 0.312 212 W C 1.227 177.745 176.519 -0.002 0.000 1.060 212 W CA -0.266 57.082 57.345 0.005 0.000 1.221 212 W CB 1.972 31.430 29.460 -0.002 0.000 1.281 212 W HN 0.053 nan 8.180 nan 0.000 0.456 213 A N 3.055 126.023 122.820 0.247 0.000 1.969 213 A HA 0.347 4.667 4.320 0.000 0.000 0.218 213 A C 1.034 178.686 177.584 0.113 0.000 1.169 213 A CA 1.529 53.656 52.037 0.150 0.000 0.635 213 A CB -0.472 18.613 19.000 0.142 0.000 0.810 213 A HN 0.728 nan 8.150 nan 0.000 0.445 214 G N -3.397 105.468 108.800 0.108 0.000 2.649 214 G HA2 0.683 4.643 3.960 0.000 0.000 0.290 214 G HA3 0.683 4.643 3.960 0.000 0.000 0.290 214 G C -1.303 173.544 174.900 -0.087 0.000 1.426 214 G CA 0.062 45.160 45.100 -0.004 0.000 0.794 214 G HN 1.205 nan 8.290 nan 0.000 0.483 215 A N -0.449 122.275 122.820 -0.160 0.000 2.589 215 A HA 0.753 5.073 4.320 0.000 0.000 0.296 215 A C -1.458 175.989 177.584 -0.230 0.000 1.062 215 A CA -0.495 51.387 52.037 -0.258 0.000 0.686 215 A CB 1.188 20.023 19.000 -0.275 0.000 1.282 215 A HN 0.797 nan 8.150 nan 0.000 0.404 216 I N 1.784 122.197 120.570 -0.261 0.000 2.410 216 I HA 0.338 4.508 4.170 0.000 0.000 0.286 216 I C -1.049 174.935 176.117 -0.221 0.000 1.009 216 I CA -0.267 60.900 61.300 -0.222 0.000 1.111 216 I CB 1.874 39.739 38.000 -0.223 0.000 1.262 216 I HN 0.767 nan 8.210 nan 0.000 0.443 217 D N 3.514 123.803 120.400 -0.184 0.000 2.308 217 D HA 0.344 4.984 4.640 0.000 0.000 0.242 217 D C 0.622 176.831 176.300 -0.153 0.000 1.059 217 D CA -0.391 53.504 54.000 -0.175 0.000 0.830 217 D CB 1.514 42.227 40.800 -0.145 0.000 1.161 217 D HN 0.589 nan 8.370 nan 0.000 0.494 218 T N 0.109 114.565 114.554 -0.162 0.000 3.040 218 T HA 0.097 4.447 4.350 0.000 0.000 0.266 218 T C 1.150 175.746 174.700 -0.173 0.000 1.005 218 T CA 0.380 62.385 62.100 -0.159 0.000 0.906 218 T CB 0.178 68.953 68.868 -0.155 0.000 1.082 218 T HN 0.258 nan 8.240 nan 0.000 0.531 219 V N -0.079 119.744 119.914 -0.152 0.000 3.455 219 V HA 0.623 4.743 4.120 0.000 0.000 0.250 219 V C 1.348 177.384 176.094 -0.096 0.000 1.230 219 V CA 1.175 63.392 62.300 -0.139 0.000 1.105 219 V CB -0.268 31.478 31.823 -0.129 0.000 0.850 219 V HN 0.830 nan 8.190 nan 0.000 0.461 220 G N 0.829 109.582 108.800 -0.079 0.000 2.569 220 G HA2 -0.309 3.651 3.960 0.000 0.000 0.259 220 G HA3 -0.309 3.651 3.960 0.000 0.000 0.259 220 G C 0.122 174.997 174.900 -0.041 0.000 1.263 220 G CA 1.107 46.177 45.100 -0.049 0.000 0.928 220 G HN 1.473 nan 8.290 nan 0.000 0.572 221 D N -1.849 118.524 120.400 -0.045 0.000 3.321 221 D HA -0.202 4.439 4.640 0.000 0.000 0.178 221 D C 1.724 178.013 176.300 -0.019 0.000 1.208 221 D CA 2.446 56.416 54.000 -0.049 0.000 1.074 221 D CB -0.846 39.927 40.800 -0.046 0.000 0.560 221 D HN 0.787 nan 8.370 nan 0.000 0.618 222 K N -0.660 119.739 120.400 -0.003 0.000 2.296 222 K HA 0.072 4.392 4.320 0.000 0.000 0.200 222 K C 2.015 178.655 176.600 0.066 0.000 1.048 222 K CA 0.958 57.261 56.287 0.027 0.000 0.966 222 K CB 0.061 32.579 32.500 0.030 0.000 0.754 222 K HN 0.177 nan 8.250 nan 0.000 0.466 223 V N 1.659 121.606 119.914 0.054 0.000 2.295 223 V HA -0.233 3.887 4.120 0.000 0.000 0.246 223 V C 2.123 178.251 176.094 0.058 0.000 1.049 223 V CA 1.454 63.798 62.300 0.073 0.000 1.024 223 V CB -0.360 31.439 31.823 -0.040 0.000 0.648 223 V HN 0.254 nan 8.190 nan 0.000 0.447 224 L N 0.959 122.186 121.223 0.007 0.000 2.083 224 L HA -0.059 4.281 4.340 0.000 0.000 0.209 224 L C 2.408 179.305 176.870 0.045 0.000 1.083 224 L CA 2.305 57.148 54.840 0.004 0.000 0.752 224 L CB -1.010 41.042 42.059 -0.012 0.000 0.899 224 L HN 0.220 nan 8.230 nan 0.000 0.433 225 A N -0.469 122.382 122.820 0.052 0.000 1.902 225 A HA -0.265 4.055 4.320 0.000 0.000 0.217 225 A C 2.409 180.037 177.584 0.073 0.000 1.181 225 A CA 1.977 54.049 52.037 0.059 0.000 0.623 225 A CB -0.565 18.462 19.000 0.045 0.000 0.818 225 A HN 0.495 nan 8.150 nan 0.000 0.443 226 K N -0.459 120.008 120.400 0.112 0.000 2.062 226 K HA -0.019 4.301 4.320 0.000 0.000 0.205 226 K C 1.681 178.403 176.600 0.203 0.000 1.051 226 K CA 1.424 57.797 56.287 0.143 0.000 0.941 226 K CB -0.382 32.232 32.500 0.190 0.000 0.719 226 K HN 0.128 nan 8.250 nan 0.000 0.440 227 V N 1.440 121.501 119.914 0.246 0.000 2.332 227 V HA -0.264 3.856 4.120 0.000 0.000 0.248 227 V C 2.267 178.463 176.094 0.170 0.000 1.055 227 V CA 1.809 64.262 62.300 0.255 0.000 1.038 227 V CB -0.395 31.468 31.823 0.068 0.000 0.651 227 V HN 0.333 nan 8.190 nan 0.000 0.450 228 L N -0.057 121.204 121.223 0.064 0.000 2.046 228 L HA -0.169 4.171 4.340 0.000 0.000 0.208 228 L C 2.610 179.445 176.870 -0.059 0.000 1.077 228 L CA 1.636 56.452 54.840 -0.041 0.000 0.747 228 L CB -0.679 41.337 42.059 -0.073 0.000 0.896 228 L HN 0.368 nan 8.230 nan 0.000 0.432 229 A N -1.027 121.791 122.820 -0.004 0.000 2.121 229 A HA -0.182 4.138 4.320 0.000 0.000 0.218 229 A C 2.060 179.641 177.584 -0.005 0.000 1.154 229 A CA 1.171 53.198 52.037 -0.017 0.000 0.679 229 A CB -0.256 18.744 19.000 0.000 0.000 0.795 229 A HN 0.523 nan 8.150 nan 0.000 0.458 230 Q N -0.933 118.904 119.800 0.061 0.000 2.319 230 Q HA 0.191 4.531 4.340 0.000 0.000 0.202 230 Q C -0.271 175.745 176.000 0.027 0.000 0.896 230 Q CA -0.346 55.473 55.803 0.026 0.000 0.942 230 Q CB 0.168 28.974 28.738 0.113 0.000 1.083 230 Q HN 0.461 nan 8.270 nan 0.000 0.510 231 M N 1.701 121.349 119.600 0.080 0.000 2.238 231 M HA 0.070 4.550 4.480 0.000 0.000 0.350 231 M C 0.035 176.341 176.300 0.010 0.000 1.321 231 M CA -0.088 55.258 55.300 0.077 0.000 1.097 231 M CB -0.098 32.504 32.600 0.004 0.000 1.713 231 M HN 0.013 nan 8.290 nan 0.000 0.455 232 N N 1.582 120.303 118.700 0.035 0.000 2.344 232 N HA -0.070 4.670 4.740 0.000 0.000 0.236 232 N C -0.645 174.896 175.510 0.051 0.000 1.279 232 N CA 0.053 53.129 53.050 0.044 0.000 0.882 232 N CB 0.043 38.569 38.487 0.065 0.000 1.110 232 N HN 0.458 nan 8.380 nan 0.000 0.436 233 Y N 0.575 120.862 120.300 -0.021 0.000 2.805 233 Y HA 0.109 4.659 4.550 0.000 0.000 0.331 233 Y C 1.629 177.526 175.900 -0.007 0.000 1.241 233 Y CA 1.568 59.657 58.100 -0.018 0.000 1.546 233 Y CB -0.187 38.264 38.460 -0.016 0.000 1.248 233 Y HN 0.788 nan 8.280 nan 0.000 0.559 234 G N 3.255 111.839 108.800 -0.360 0.000 2.184 234 G HA2 -0.261 3.699 3.960 0.000 0.000 0.264 234 G HA3 -0.261 3.699 3.960 0.000 0.000 0.264 234 G C 0.559 175.418 174.900 -0.068 0.000 0.975 234 G CA 0.132 45.128 45.100 -0.174 0.000 0.642 234 G HN 1.236 nan 8.290 nan 0.000 0.536 235 G N -1.326 107.439 108.800 -0.057 0.000 2.634 235 G HA2 0.467 4.427 3.960 0.000 0.000 0.255 235 G HA3 0.467 4.427 3.960 0.000 0.000 0.255 235 G C 0.228 175.106 174.900 -0.037 0.000 1.205 235 G CA 0.503 45.595 45.100 -0.015 0.000 0.884 235 G HN 1.334 nan 8.290 nan 0.000 0.549 236 C N 0.301 119.587 119.300 -0.022 0.000 2.547 236 C HA 0.678 5.138 4.460 0.000 0.000 0.313 236 C C -0.489 174.473 174.990 -0.046 0.000 1.191 236 C CA -0.543 58.455 59.018 -0.033 0.000 1.474 236 C CB 0.730 28.450 27.740 -0.033 0.000 2.081 236 C HN 0.540 nan 8.230 nan 0.000 0.476 237 V N 5.522 125.410 119.914 -0.043 0.000 2.357 237 V HA 0.649 4.769 4.120 0.000 0.000 0.284 237 V C 0.601 176.658 176.094 -0.062 0.000 1.018 237 V CA -0.251 62.013 62.300 -0.061 0.000 0.841 237 V CB 1.252 33.050 31.823 -0.043 0.000 0.991 237 V HN 1.110 nan 8.190 nan 0.000 0.437 238 A N 4.416 127.177 122.820 -0.098 0.000 2.279 238 A HA 0.797 5.117 4.320 0.000 0.000 0.306 238 A C 0.378 177.898 177.584 -0.107 0.000 1.300 238 A CA -0.131 51.843 52.037 -0.104 0.000 0.925 238 A CB 0.323 19.242 19.000 -0.135 0.000 1.152 238 A HN 1.225 nan 8.150 nan 0.000 0.544 239 A N 1.913 124.683 122.820 -0.082 0.000 2.271 239 A HA 0.527 4.847 4.320 0.000 0.000 0.317 239 A C 0.657 178.192 177.584 -0.082 0.000 1.245 239 A CA 0.010 52.001 52.037 -0.078 0.000 0.857 239 A CB 0.181 19.154 19.000 -0.044 0.000 1.175 239 A HN 1.851 nan 8.150 nan 0.000 0.512 240 C N 0.502 119.745 119.300 -0.095 0.000 3.642 240 C HA 0.658 5.118 4.460 0.000 0.000 0.305 240 C C 0.857 175.796 174.990 -0.085 0.000 1.492 240 C CA 0.239 59.201 59.018 -0.093 0.000 1.809 240 C CB -0.488 27.183 27.740 -0.115 0.000 2.639 240 C HN 1.071 nan 8.230 nan 0.000 0.672 241 G N 1.014 109.758 108.800 -0.093 0.000 2.818 241 G HA2 0.662 4.622 3.960 0.000 0.000 0.286 241 G HA3 0.662 4.622 3.960 0.000 0.000 0.286 241 G C -0.802 174.042 174.900 -0.094 0.000 1.364 241 G CA -0.230 44.802 45.100 -0.114 0.000 0.938 241 G HN 0.791 nan 8.290 nan 0.000 0.490 242 L N -3.053 118.091 121.223 -0.132 0.000 3.524 242 L HA 0.575 4.915 4.340 0.000 0.000 0.337 242 L C 1.596 178.380 176.870 -0.143 0.000 1.330 242 L CA 0.134 54.934 54.840 -0.067 0.000 0.966 242 L CB 0.064 42.156 42.059 0.054 0.000 1.395 242 L HN 0.564 nan 8.230 nan 0.000 0.616 243 A N 0.815 123.452 122.820 -0.305 0.000 1.972 243 A HA 0.195 4.515 4.320 0.000 0.000 0.219 243 A C 1.986 179.508 177.584 -0.103 0.000 1.169 243 A CA 1.752 53.559 52.037 -0.383 0.000 0.635 243 A CB -0.740 18.011 19.000 -0.415 0.000 0.810 243 A HN 0.600 nan 8.150 nan 0.000 0.446 244 G N -1.848 106.909 108.800 -0.072 0.000 3.088 244 G HA2 0.473 4.433 3.960 0.000 0.000 0.217 244 G HA3 0.473 4.433 3.960 0.000 0.000 0.217 244 G C 0.560 175.460 174.900 -0.000 0.000 1.159 244 G CA 0.644 45.731 45.100 -0.021 0.000 0.760 244 G HN 1.537 nan 8.290 nan 0.000 0.550 245 G N -0.809 108.000 108.800 0.015 0.000 2.326 245 G HA2 0.224 4.184 3.960 0.000 0.000 0.478 245 G HA3 0.224 4.184 3.960 0.000 0.000 0.478 245 G C 0.081 174.999 174.900 0.030 0.000 1.551 245 G CA -0.186 44.932 45.100 0.029 0.000 0.946 245 G HN 0.611 nan 8.290 nan 0.000 0.671 246 F N 0.529 120.482 119.950 0.006 0.000 2.664 246 F HA 0.318 4.845 4.527 0.000 0.000 0.296 246 F C 1.541 177.341 175.800 0.000 0.000 1.125 246 F CA 0.696 58.697 58.000 0.001 0.000 1.444 246 F CB -0.435 38.572 39.000 0.012 0.000 1.114 246 F HN 0.664 nan 8.300 nan 0.000 0.576 247 T N 0.534 114.644 114.554 -0.739 0.000 2.813 247 T HA 0.380 4.730 4.350 0.000 0.000 0.297 247 T C -0.579 174.002 174.700 -0.198 0.000 1.036 247 T CA -0.596 61.196 62.100 -0.514 0.000 1.044 247 T CB 1.802 70.355 68.868 -0.525 0.000 0.993 247 T HN 0.287 nan 8.240 nan 0.000 0.535 248 L N 2.579 123.729 121.223 -0.120 0.000 2.514 248 L HA 0.441 4.781 4.340 0.000 0.000 0.257 248 L C -2.606 174.245 176.870 -0.031 0.000 1.101 248 L CA -2.037 52.773 54.840 -0.048 0.000 0.911 248 L CB 1.161 43.214 42.059 -0.010 0.000 1.162 248 L HN 0.560 nan 8.230 nan 0.000 0.477 249 P HA 0.308 nan 4.420 nan 0.000 0.241 249 P C -0.317 176.991 177.300 0.014 0.000 1.780 249 P CA 0.106 63.197 63.100 -0.016 0.000 1.111 249 P CB 0.804 32.487 31.700 -0.029 0.000 1.852 250 T N 0.814 115.389 114.554 0.036 0.000 2.718 250 T HA 0.736 5.086 4.350 0.000 0.000 0.267 250 T C -0.341 174.406 174.700 0.080 0.000 0.957 250 T CA -0.158 61.985 62.100 0.072 0.000 1.025 250 T CB 1.349 70.293 68.868 0.127 0.000 1.355 250 T HN 0.393 nan 8.240 nan 0.000 0.572 251 T N -1.608 113.020 114.554 0.122 0.000 2.838 251 T HA 0.473 4.823 4.350 0.000 0.000 0.292 251 T C 1.127 175.962 174.700 0.225 0.000 1.113 251 T CA 0.012 62.184 62.100 0.119 0.000 1.008 251 T CB 0.900 69.814 68.868 0.077 0.000 1.259 251 T HN 0.785 nan 8.240 nan 0.000 0.520 252 V N -0.783 119.239 119.914 0.180 0.000 3.461 252 V HA 0.123 4.243 4.120 0.000 0.000 0.267 252 V C 2.001 178.250 176.094 0.258 0.000 1.186 252 V CA 0.426 62.884 62.300 0.263 0.000 1.154 252 V CB -1.242 30.650 31.823 0.115 0.000 0.802 252 V HN 0.688 nan 8.190 nan 0.000 0.474 253 M N 1.184 120.866 119.600 0.137 0.000 2.086 253 M HA 0.059 4.539 4.480 0.000 0.000 0.261 253 M C 0.143 176.441 176.300 -0.003 0.000 1.067 253 M CA 1.303 56.638 55.300 0.059 0.000 1.116 253 M CB -2.615 30.003 32.600 0.029 0.000 1.348 253 M HN 0.335 nan 8.290 nan 0.000 0.407 254 P HA -0.102 nan 4.420 nan 0.000 0.217 254 P C 1.486 178.584 177.300 -0.337 0.000 1.150 254 P CA 1.258 64.189 63.100 -0.282 0.000 0.832 254 P CB -0.238 31.174 31.700 -0.479 0.000 0.787 255 F N -0.255 119.674 119.950 -0.035 0.000 2.084 255 F HA -0.056 4.471 4.527 0.000 0.000 0.296 255 F C 2.239 178.008 175.800 -0.052 0.000 1.111 255 F CA 1.143 59.114 58.000 -0.049 0.000 1.224 255 F CB -1.330 37.650 39.000 -0.033 0.000 0.991 255 F HN -0.144 nan 8.300 nan 0.000 0.471 256 I N -2.471 118.186 120.570 0.145 0.000 3.226 256 I HA 0.042 4.212 4.170 0.000 0.000 0.277 256 I C 1.415 177.566 176.117 0.055 0.000 1.243 256 I CA 1.192 62.544 61.300 0.086 0.000 1.459 256 I CB -0.146 37.904 38.000 0.083 0.000 1.093 256 I HN 0.092 nan 8.210 nan 0.000 0.453 257 L N 0.187 121.433 121.223 0.039 0.000 2.609 257 L HA 0.317 4.657 4.340 0.000 0.000 0.230 257 L C 1.755 178.673 176.870 0.079 0.000 1.087 257 L CA 0.220 55.097 54.840 0.062 0.000 0.874 257 L CB 0.147 42.237 42.059 0.052 0.000 1.114 257 L HN 0.149 nan 8.230 nan 0.000 0.488 258 R N -0.415 120.050 120.500 -0.059 0.000 2.572 258 R HA 0.141 4.481 4.340 0.000 0.000 0.370 258 R C 0.009 175.937 176.300 -0.619 0.000 1.005 258 R CA -0.150 55.814 56.100 -0.226 0.000 1.146 258 R CB 0.365 30.594 30.300 -0.120 0.000 1.390 258 R HN 0.074 nan 8.270 nan 0.000 0.553 259 N N 0.428 118.878 118.700 -0.417 0.000 2.727 259 N HA -0.166 4.574 4.740 0.000 0.000 0.249 259 N C -0.972 174.369 175.510 -0.282 0.000 1.048 259 N CA 0.307 53.139 53.050 -0.362 0.000 0.714 259 N CB -0.426 37.727 38.487 -0.557 0.000 0.959 259 N HN -0.052 nan 8.380 nan 0.000 0.544 260 V N 0.730 120.510 119.914 -0.223 0.000 2.583 260 V HA 0.180 4.300 4.120 0.000 0.000 0.287 260 V C 1.020 177.104 176.094 -0.016 0.000 1.051 260 V CA -0.191 61.988 62.300 -0.201 0.000 1.010 260 V CB 1.432 33.017 31.823 -0.397 0.000 0.988 260 V HN 0.258 nan 8.190 nan 0.000 0.478 261 R N 4.212 124.712 120.500 0.000 0.000 2.229 261 R HA 0.486 4.826 4.340 0.000 0.000 0.328 261 R C -0.998 175.364 176.300 0.104 0.000 1.009 261 R CA -0.730 55.416 56.100 0.076 0.000 0.864 261 R CB 0.903 31.215 30.300 0.021 0.000 1.085 261 R HN 0.568 nan 8.270 nan 0.000 0.453 262 L N 4.653 126.005 121.223 0.215 0.000 2.314 262 L HA 0.290 4.630 4.340 0.000 0.000 0.275 262 L C -0.874 176.032 176.870 0.060 0.000 1.068 262 L CA -0.305 54.633 54.840 0.163 0.000 0.894 262 L CB 1.115 43.357 42.059 0.306 0.000 1.275 262 L HN 0.594 nan 8.230 nan 0.000 0.432 263 Q N 3.216 123.023 119.800 0.013 0.000 2.323 263 Q HA 0.511 4.851 4.340 0.000 0.000 0.257 263 Q C 0.231 176.209 176.000 -0.037 0.000 1.022 263 Q CA 0.073 55.864 55.803 -0.020 0.000 0.919 263 Q CB 1.101 29.815 28.738 -0.040 0.000 1.220 263 Q HN 0.770 nan 8.270 nan 0.000 0.427 264 G N 2.353 111.132 108.800 -0.036 0.000 2.442 264 G HA2 0.441 4.401 3.960 0.000 0.000 0.249 264 G HA3 0.441 4.401 3.960 0.000 0.000 0.249 264 G C -0.974 173.885 174.900 -0.068 0.000 1.263 264 G CA -0.392 44.679 45.100 -0.047 0.000 0.846 264 G HN 0.520 nan 8.290 nan 0.000 0.555 265 V N 2.844 122.707 119.914 -0.085 0.000 2.443 265 V HA 0.292 4.412 4.120 0.000 0.000 0.293 265 V C -0.633 175.395 176.094 -0.109 0.000 1.021 265 V CA -0.736 61.496 62.300 -0.114 0.000 0.848 265 V CB 1.562 33.297 31.823 -0.147 0.000 0.998 265 V HN 0.919 nan 8.190 nan 0.000 0.424 266 D N 2.777 123.112 120.400 -0.109 0.000 2.252 266 D HA 0.528 5.168 4.640 0.000 0.000 0.245 266 D C 0.888 177.118 176.300 -0.118 0.000 1.009 266 D CA 0.024 53.963 54.000 -0.101 0.000 0.870 266 D CB 2.413 43.160 40.800 -0.089 0.000 1.251 266 D HN 0.465 nan 8.370 nan 0.000 0.460 267 S N 1.201 116.849 115.700 -0.086 0.000 2.526 267 S HA 0.046 4.516 4.470 0.000 0.000 0.220 267 S C 1.540 176.076 174.600 -0.107 0.000 1.017 267 S CA 0.017 58.223 58.200 0.010 0.000 0.930 267 S CB 0.035 63.306 63.200 0.117 0.000 0.856 267 S HN 0.319 nan 8.310 nan 0.000 0.497 268 V N 2.292 122.080 119.914 -0.210 0.000 2.307 268 V HA 0.070 4.190 4.120 0.000 0.000 0.245 268 V C 2.019 177.690 176.094 -0.706 0.000 1.045 268 V CA 1.834 63.919 62.300 -0.359 0.000 1.024 268 V CB -0.652 31.036 31.823 -0.224 0.000 0.651 268 V HN 0.562 nan 8.190 nan 0.000 0.449 269 M N -0.846 118.429 119.600 -0.541 0.000 2.589 269 M HA 0.190 4.670 4.480 0.000 0.000 0.344 269 M C 0.204 176.236 176.300 -0.446 0.000 1.168 269 M CA -0.094 54.814 55.300 -0.654 0.000 0.956 269 M CB 0.390 32.882 32.600 -0.181 0.000 1.370 269 M HN 0.134 nan 8.290 nan 0.000 0.518 270 T N 3.602 117.933 114.554 -0.371 0.000 2.822 270 T HA 0.071 4.422 4.350 0.000 0.000 0.288 270 T C -2.292 172.435 174.700 0.046 0.000 0.991 270 T CA -0.405 61.639 62.100 -0.094 0.000 1.176 270 T CB -0.311 68.594 68.868 0.062 0.000 0.951 270 T HN 0.114 nan 8.240 nan 0.000 0.526 271 P HA 0.096 nan 4.420 nan 0.000 0.268 271 P C -1.698 175.778 177.300 0.292 0.000 1.208 271 P CA -1.412 61.847 63.100 0.266 0.000 0.777 271 P CB 0.041 31.843 31.700 0.170 0.000 0.875 272 P HA -0.258 nan 4.420 nan 0.000 0.217 272 P C 1.423 178.855 177.300 0.220 0.000 1.158 272 P CA 1.646 64.916 63.100 0.284 0.000 0.887 272 P CB -0.023 31.802 31.700 0.208 0.000 0.792 273 E N -0.734 119.565 120.200 0.165 0.000 2.047 273 E HA -0.224 4.126 4.350 0.000 0.000 0.191 273 E C 2.292 178.970 176.600 0.130 0.000 0.987 273 E CA 0.878 57.356 56.400 0.129 0.000 0.799 273 E CB -0.180 29.576 29.700 0.094 0.000 0.752 273 E HN -0.041 nan 8.360 nan 0.000 0.449 274 R N 0.446 121.018 120.500 0.119 0.000 2.115 274 R HA -0.070 4.270 4.340 0.000 0.000 0.226 274 R C 2.502 178.883 176.300 0.134 0.000 1.100 274 R CA 1.160 57.311 56.100 0.085 0.000 0.980 274 R CB -0.078 30.247 30.300 0.041 0.000 0.875 274 R HN 0.033 nan 8.270 nan 0.000 0.445 275 R N -0.066 120.581 120.500 0.245 0.000 2.082 275 R HA -0.133 4.207 4.340 0.000 0.000 0.234 275 R C 2.103 178.677 176.300 0.457 0.000 1.136 275 R CA 1.791 58.150 56.100 0.432 0.000 0.935 275 R CB -0.449 30.116 30.300 0.441 0.000 0.842 275 R HN 0.302 nan 8.270 nan 0.000 0.430 276 A N 0.658 123.694 122.820 0.360 0.000 1.917 276 A HA -0.283 4.037 4.320 0.000 0.000 0.219 276 A C 2.119 179.862 177.584 0.264 0.000 1.182 276 A CA 1.791 54.022 52.037 0.323 0.000 0.633 276 A CB -0.746 18.381 19.000 0.212 0.000 0.819 276 A HN 0.606 nan 8.150 nan 0.000 0.448 277 Q N -0.787 119.119 119.800 0.177 0.000 2.084 277 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 277 Q C 2.266 178.317 176.000 0.085 0.000 0.978 277 Q CA 1.583 57.452 55.803 0.110 0.000 0.844 277 Q CB -0.336 28.439 28.738 0.061 0.000 0.898 277 Q HN 0.640 nan 8.270 nan 0.000 0.426 278 A N -0.175 122.675 122.820 0.050 0.000 1.902 278 A HA -0.195 4.125 4.320 0.000 0.000 0.217 278 A C 1.632 179.195 177.584 -0.035 0.000 1.181 278 A CA 1.325 53.305 52.037 -0.096 0.000 0.623 278 A CB -1.140 17.666 19.000 -0.324 0.000 0.818 278 A HN 0.642 nan 8.150 nan 0.000 0.443 279 W N -0.384 121.025 121.300 0.182 0.000 2.381 279 W HA -0.131 4.529 4.660 0.000 0.000 0.301 279 W C 2.649 179.224 176.519 0.093 0.000 1.205 279 W CA 1.250 58.686 57.345 0.152 0.000 1.285 279 W CB -0.126 29.416 29.460 0.137 0.000 1.133 279 W HN 0.442 nan 8.180 nan 0.000 0.521 280 Q N 0.507 120.487 119.800 0.301 0.000 2.124 280 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 280 Q C 2.208 178.285 176.000 0.128 0.000 0.977 280 Q CA 1.202 57.117 55.803 0.187 0.000 0.850 280 Q CB -0.092 28.730 28.738 0.140 0.000 0.901 280 Q HN 0.150 nan 8.270 nan 0.000 0.429 281 R N 0.109 120.661 120.500 0.087 0.000 2.115 281 R HA -0.020 4.320 4.340 0.000 0.000 0.226 281 R C 2.326 178.642 176.300 0.026 0.000 1.100 281 R CA 0.569 56.688 56.100 0.032 0.000 0.980 281 R CB -0.494 29.796 30.300 -0.017 0.000 0.875 281 R HN 0.339 nan 8.270 nan 0.000 0.445 282 L N 0.081 121.331 121.223 0.046 0.000 2.056 282 L HA -0.125 4.215 4.340 0.000 0.000 0.207 282 L C 2.398 179.341 176.870 0.121 0.000 1.078 282 L CA 0.789 55.654 54.840 0.042 0.000 0.749 282 L CB -0.393 41.700 42.059 0.057 0.000 0.901 282 L HN -0.102 nan 8.230 nan 0.000 0.433 283 V N -0.062 119.959 119.914 0.179 0.000 2.332 283 V HA -0.320 3.800 4.120 0.000 0.000 0.248 283 V C 2.608 178.775 176.094 0.121 0.000 1.055 283 V CA 1.960 64.364 62.300 0.173 0.000 1.038 283 V CB -0.846 31.070 31.823 0.155 0.000 0.651 283 V HN 0.507 nan 8.190 nan 0.000 0.450 284 A N -0.887 121.984 122.820 0.086 0.000 1.935 284 A HA -0.105 4.215 4.320 0.000 0.000 0.214 284 A C 1.856 179.464 177.584 0.040 0.000 1.178 284 A CA 1.551 53.623 52.037 0.059 0.000 0.640 284 A CB -0.231 18.796 19.000 0.045 0.000 0.825 284 A HN 0.523 nan 8.150 nan 0.000 0.447 285 D N -1.554 118.858 120.400 0.020 0.000 2.417 285 D HA 0.179 4.819 4.640 0.000 0.000 0.207 285 D C -0.290 175.983 176.300 -0.045 0.000 1.075 285 D CA -0.017 53.975 54.000 -0.012 0.000 0.851 285 D CB 0.305 41.087 40.800 -0.029 0.000 0.976 285 D HN 0.255 nan 8.370 nan 0.000 0.505 286 L N 3.403 124.593 121.223 -0.057 0.000 2.260 286 L HA 0.325 4.665 4.340 0.000 0.000 0.289 286 L C -2.275 174.579 176.870 -0.026 0.000 1.057 286 L CA -1.760 52.990 54.840 -0.149 0.000 0.811 286 L CB 0.676 42.574 42.059 -0.269 0.000 1.184 286 L HN -0.214 nan 8.230 nan 0.000 0.429 287 P HA 0.088 nan 4.420 nan 0.000 0.275 287 P C 0.120 177.516 177.300 0.160 0.000 1.228 287 P CA -0.351 62.799 63.100 0.082 0.000 0.786 287 P CB 0.559 32.306 31.700 0.077 0.000 0.927 288 E N 1.063 121.400 120.200 0.228 0.000 2.209 288 E HA -0.205 4.145 4.350 0.000 0.000 0.196 288 E C 1.429 178.207 176.600 0.296 0.000 0.993 288 E CA 1.624 58.239 56.400 0.358 0.000 0.819 288 E CB -0.576 29.261 29.700 0.228 0.000 0.745 288 E HN 0.411 nan 8.360 nan 0.000 0.477 289 S N 0.276 116.082 115.700 0.175 0.000 2.419 289 S HA -0.222 4.248 4.470 0.000 0.000 0.235 289 S C 1.794 176.458 174.600 0.108 0.000 1.019 289 S CA 0.864 59.138 58.200 0.123 0.000 0.982 289 S CB -0.760 62.490 63.200 0.084 0.000 0.789 289 S HN 0.460 nan 8.310 nan 0.000 0.490 290 F N 2.086 121.996 119.950 -0.066 0.000 2.134 290 F HA -0.052 4.475 4.527 0.000 0.000 0.299 290 F C 1.905 177.620 175.800 -0.142 0.000 1.097 290 F CA 1.187 59.087 58.000 -0.166 0.000 1.264 290 F CB -0.616 38.183 39.000 -0.335 0.000 1.001 290 F HN 0.150 nan 8.300 nan 0.000 0.479 291 Y N -0.392 119.968 120.300 0.100 0.000 2.403 291 Y HA -0.182 4.368 4.550 0.000 0.000 0.291 291 Y C 2.756 178.598 175.900 -0.097 0.000 1.143 291 Y CA 1.536 59.630 58.100 -0.010 0.000 1.257 291 Y CB -1.165 37.326 38.460 0.052 0.000 0.984 291 Y HN 0.233 nan 8.280 nan 0.000 0.550 292 T N -2.808 111.778 114.554 0.053 0.000 3.014 292 T HA 0.006 4.356 4.350 0.000 0.000 0.250 292 T C 1.500 176.177 174.700 -0.039 0.000 1.060 292 T CA 0.326 62.430 62.100 0.007 0.000 1.040 292 T CB 0.074 68.965 68.868 0.037 0.000 0.971 292 T HN 0.336 nan 8.240 nan 0.000 0.497 293 Q N 0.160 119.911 119.800 -0.083 0.000 2.212 293 Q HA 0.334 4.674 4.340 0.000 0.000 0.199 293 Q C 2.171 178.155 176.000 -0.028 0.000 0.950 293 Q CA 1.108 56.888 55.803 -0.038 0.000 0.863 293 Q CB 0.067 28.784 28.738 -0.035 0.000 0.944 293 Q HN 0.668 nan 8.270 nan 0.000 0.465 294 A N -0.110 122.532 122.820 -0.297 0.000 2.343 294 A HA 0.500 4.820 4.320 0.000 0.000 0.223 294 A C 0.596 178.031 177.584 -0.249 0.000 1.214 294 A CA 0.087 51.931 52.037 -0.322 0.000 0.900 294 A CB 0.518 18.913 19.000 -1.007 0.000 0.942 294 A HN 0.206 nan 8.150 nan 0.000 0.507 295 A N 0.065 122.765 122.820 -0.200 0.000 2.325 295 A HA 0.697 5.017 4.320 0.000 0.000 0.333 295 A C -0.220 177.325 177.584 -0.065 0.000 1.155 295 A CA -0.520 51.451 52.037 -0.111 0.000 0.814 295 A CB 0.702 19.658 19.000 -0.073 0.000 1.206 295 A HN 0.192 nan 8.150 nan 0.000 0.482 296 K N 1.532 121.899 120.400 -0.055 0.000 2.545 296 K HA 0.281 4.601 4.320 0.000 0.000 0.252 296 K C -0.892 175.661 176.600 -0.078 0.000 0.948 296 K CA -0.240 56.014 56.287 -0.056 0.000 0.827 296 K CB 1.389 33.858 32.500 -0.051 0.000 1.128 296 K HN 0.858 nan 8.250 nan 0.000 0.429 297 E N 5.225 125.403 120.200 -0.036 0.000 2.289 297 E HA 0.265 4.615 4.350 0.000 0.000 0.278 297 E C -0.519 176.031 176.600 -0.084 0.000 1.032 297 E CA -0.480 55.921 56.400 0.002 0.000 0.854 297 E CB 0.647 30.407 29.700 0.099 0.000 1.046 297 E HN 0.552 nan 8.360 nan 0.000 0.409 298 I N 0.251 120.745 120.570 -0.128 0.000 3.145 298 I HA 0.538 4.709 4.170 0.000 0.000 0.313 298 I C -0.226 175.840 176.117 -0.084 0.000 1.122 298 I CA -1.019 60.170 61.300 -0.184 0.000 0.987 298 I CB 2.022 39.733 38.000 -0.481 0.000 1.236 298 I HN 0.432 nan 8.210 nan 0.000 0.453 299 S N 2.395 118.057 115.700 -0.063 0.000 2.669 299 S HA 0.313 4.783 4.470 0.000 0.000 0.270 299 S C 0.811 175.387 174.600 -0.040 0.000 1.225 299 S CA -0.669 57.502 58.200 -0.048 0.000 0.991 299 S CB 1.632 64.812 63.200 -0.034 0.000 0.987 299 S HN 0.822 nan 8.310 nan 0.000 0.552 300 L N 1.793 122.991 121.223 -0.042 0.000 1.990 300 L HA -0.108 4.232 4.340 0.000 0.000 0.213 300 L C 2.548 179.411 176.870 -0.012 0.000 1.072 300 L CA 2.766 57.587 54.840 -0.030 0.000 0.755 300 L CB -1.424 40.609 42.059 -0.043 0.000 0.889 300 L HN 0.990 nan 8.230 nan 0.000 0.432 301 S N -1.041 114.654 115.700 -0.008 0.000 2.522 301 S HA -0.095 4.375 4.470 0.000 0.000 0.227 301 S C 1.383 176.002 174.600 0.032 0.000 0.986 301 S CA 0.514 58.716 58.200 0.004 0.000 0.929 301 S CB -0.704 62.494 63.200 -0.003 0.000 0.769 301 S HN 0.781 nan 8.310 nan 0.000 0.529 302 E N 0.825 121.057 120.200 0.052 0.000 2.463 302 E HA 0.439 4.789 4.350 0.000 0.000 0.193 302 E C 1.638 178.354 176.600 0.192 0.000 1.041 302 E CA 0.310 56.785 56.400 0.124 0.000 0.879 302 E CB -0.081 29.717 29.700 0.162 0.000 0.997 302 E HN 0.513 nan 8.360 nan 0.000 0.478 303 A N 2.679 125.562 122.820 0.106 0.000 1.908 303 A HA -0.093 4.227 4.320 0.000 0.000 0.218 303 A C -0.118 177.556 177.584 0.150 0.000 1.181 303 A CA 1.120 53.226 52.037 0.114 0.000 0.627 303 A CB -1.267 17.763 19.000 0.049 0.000 0.818 303 A HN 0.273 nan 8.150 nan 0.000 0.445 304 P HA -0.113 nan 4.420 nan 0.000 0.218 304 P C 0.877 178.213 177.300 0.060 0.000 1.149 304 P CA 1.160 64.297 63.100 0.062 0.000 0.817 304 P CB -0.146 31.572 31.700 0.030 0.000 0.785 305 N N -0.897 117.854 118.700 0.085 0.000 2.069 305 N HA -0.140 4.600 4.740 0.000 0.000 0.191 305 N C 1.375 176.819 175.510 -0.110 0.000 1.031 305 N CA 1.334 54.370 53.050 -0.023 0.000 0.852 305 N CB -1.001 37.460 38.487 -0.044 0.000 1.018 305 N HN 0.207 nan 8.380 nan 0.000 0.423 306 F N 0.759 120.705 119.950 -0.007 0.000 2.512 306 F HA 0.211 4.738 4.527 0.000 0.000 0.296 306 F C 2.224 178.017 175.800 -0.011 0.000 1.110 306 F CA 0.312 58.309 58.000 -0.005 0.000 1.446 306 F CB -0.436 38.567 39.000 0.005 0.000 1.092 306 F HN -0.010 nan 8.300 nan 0.000 0.554 307 A N -0.176 122.723 122.820 0.132 0.000 1.898 307 A HA -0.183 4.137 4.320 0.000 0.000 0.216 307 A C 2.206 179.783 177.584 -0.012 0.000 1.181 307 A CA 1.605 53.667 52.037 0.042 0.000 0.620 307 A CB -0.689 18.325 19.000 0.022 0.000 0.819 307 A HN 0.351 nan 8.150 nan 0.000 0.442 308 E N -0.377 119.810 120.200 -0.022 0.000 2.077 308 E HA -0.158 4.192 4.350 0.000 0.000 0.193 308 E C 2.272 178.841 176.600 -0.052 0.000 0.989 308 E CA 0.934 57.307 56.400 -0.045 0.000 0.800 308 E CB -0.204 29.464 29.700 -0.053 0.000 0.746 308 E HN 0.587 nan 8.360 nan 0.000 0.452 309 A N 0.872 123.649 122.820 -0.071 0.000 1.902 309 A HA -0.175 4.145 4.320 0.000 0.000 0.217 309 A C 2.097 179.675 177.584 -0.011 0.000 1.181 309 A CA 1.064 53.057 52.037 -0.074 0.000 0.623 309 A CB -0.514 18.394 19.000 -0.154 0.000 0.818 309 A HN 0.198 nan 8.150 nan 0.000 0.443 310 I N -0.052 120.528 120.570 0.017 0.000 2.179 310 I HA -0.233 3.937 4.170 0.000 0.000 0.242 310 I C 2.096 178.237 176.117 0.039 0.000 1.088 310 I CA 0.918 62.248 61.300 0.050 0.000 1.357 310 I CB -0.206 37.818 38.000 0.040 0.000 1.051 310 I HN 0.234 nan 8.210 nan 0.000 0.409 311 I N 0.647 121.191 120.570 -0.044 0.000 2.286 311 I HA -0.242 3.928 4.170 0.000 0.000 0.248 311 I C 1.615 177.748 176.117 0.027 0.000 1.115 311 I CA 1.543 62.815 61.300 -0.048 0.000 1.392 311 I CB -1.303 36.644 38.000 -0.089 0.000 1.065 311 I HN 0.324 nan 8.210 nan 0.000 0.418 312 N N 1.024 119.730 118.700 0.011 0.000 2.322 312 N HA -0.042 4.698 4.740 0.000 0.000 0.194 312 N C 0.232 175.756 175.510 0.024 0.000 1.126 312 N CA 0.092 53.149 53.050 0.012 0.000 0.845 312 N CB -0.502 37.976 38.487 -0.014 0.000 0.976 312 N HN 0.407 nan 8.380 nan 0.000 0.475 313 N N 0.844 119.572 118.700 0.047 0.000 2.756 313 N HA -0.218 4.522 4.740 0.000 0.000 0.248 313 N C -0.610 174.913 175.510 0.022 0.000 1.062 313 N CA 0.216 53.296 53.050 0.050 0.000 0.696 313 N CB -0.627 37.889 38.487 0.049 0.000 0.946 313 N HN 0.357 nan 8.380 nan 0.000 0.548 314 Q N 0.253 120.059 119.800 0.009 0.000 2.110 314 Q HA 0.375 4.715 4.340 0.000 0.000 0.232 314 Q C -0.439 175.550 176.000 -0.018 0.000 0.810 314 Q CA -0.153 55.640 55.803 -0.017 0.000 1.083 314 Q CB 1.014 29.725 28.738 -0.044 0.000 1.193 314 Q HN 0.357 nan 8.270 nan 0.000 0.471 315 I N 0.914 121.491 120.570 0.011 0.000 2.693 315 I HA 0.393 4.563 4.170 0.000 0.000 0.303 315 I C -1.008 175.108 176.117 -0.001 0.000 1.025 315 I CA -0.491 60.826 61.300 0.029 0.000 1.086 315 I CB 2.301 40.350 38.000 0.081 0.000 1.268 315 I HN 0.083 nan 8.210 nan 0.000 0.440 316 Q N 3.381 123.155 119.800 -0.044 0.000 2.263 316 Q HA 0.523 4.863 4.340 0.000 0.000 0.266 316 Q C -0.221 175.685 176.000 -0.156 0.000 1.002 316 Q CA -0.005 55.705 55.803 -0.154 0.000 0.790 316 Q CB 2.037 30.573 28.738 -0.337 0.000 1.272 316 Q HN 0.984 nan 8.270 nan 0.000 0.435 317 G N 2.843 111.617 108.800 -0.043 0.000 2.488 317 G HA2 -0.194 3.766 3.960 0.000 0.000 0.237 317 G HA3 -0.194 3.766 3.960 0.000 0.000 0.237 317 G C -1.106 173.824 174.900 0.050 0.000 1.209 317 G CA -0.662 44.461 45.100 0.038 0.000 0.929 317 G HN 0.519 nan 8.290 nan 0.000 0.578 318 R N 0.435 120.944 120.500 0.015 0.000 2.494 318 R HA 0.612 4.952 4.340 0.000 0.000 0.305 318 R C -0.754 175.556 176.300 0.016 0.000 0.959 318 R CA -0.431 55.697 56.100 0.046 0.000 0.864 318 R CB 1.442 31.783 30.300 0.069 0.000 1.159 318 R HN 0.556 nan 8.270 nan 0.000 0.446 319 T N 3.926 118.498 114.554 0.030 0.000 2.762 319 T HA 0.236 4.586 4.350 0.000 0.000 0.303 319 T C -0.023 174.676 174.700 -0.002 0.000 0.977 319 T CA -0.473 61.611 62.100 -0.027 0.000 0.961 319 T CB 0.394 69.245 68.868 -0.028 0.000 0.944 319 T HN 0.222 nan 8.240 nan 0.000 0.481 320 L N 5.633 126.855 121.223 -0.002 0.000 2.312 320 L HA 0.612 4.952 4.340 0.000 0.000 0.281 320 L C -0.725 176.206 176.870 0.101 0.000 1.070 320 L CA -0.258 54.631 54.840 0.081 0.000 0.805 320 L CB 0.960 43.066 42.059 0.079 0.000 1.174 320 L HN 0.362 nan 8.230 nan 0.000 0.434 321 V N 5.526 125.547 119.914 0.179 0.000 2.334 321 V HA 0.337 4.457 4.120 0.000 0.000 0.281 321 V C 0.098 176.308 176.094 0.193 0.000 1.016 321 V CA -0.818 61.558 62.300 0.127 0.000 0.832 321 V CB 1.037 32.904 31.823 0.073 0.000 0.999 321 V HN 0.736 nan 8.190 nan 0.000 0.439 322 K N 3.493 123.934 120.400 0.068 0.000 2.349 322 K HA 0.320 4.640 4.320 0.000 0.000 0.289 322 K C 0.519 176.973 176.600 -0.242 0.000 1.064 322 K CA -0.236 55.871 56.287 -0.301 0.000 0.947 322 K CB 1.380 33.656 32.500 -0.373 0.000 1.007 322 K HN 0.510 nan 8.250 nan 0.000 0.478 323 V N 3.495 123.237 119.914 -0.287 0.000 2.725 323 V HA -0.101 4.019 4.120 0.000 0.000 0.247 323 V C 0.531 176.529 176.094 -0.160 0.000 1.058 323 V CA 0.869 63.074 62.300 -0.160 0.000 1.080 323 V CB -0.364 31.397 31.823 -0.103 0.000 0.713 323 V HN 0.753 nan 8.190 nan 0.000 0.465 324 N N 0.000 118.567 118.700 -0.222 0.000 1.763 324 N HA 0.000 4.740 4.740 0.000 0.000 0.220 324 N CA 0.000 52.948 53.050 -0.169 0.000 0.885 324 N CB 0.000 38.374 38.487 -0.188 0.000 1.341 324 N HN 0.000 nan 8.380 nan 0.000 0.667