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 1ixc_1_A DATA FIRST_RESID 2 DATA SEQUENCE EFRQLKYFIA VAEAGNXAAA AKRLHVSQPP ITRQXQALEA DLGVVLLEXX DATA SEQUENCE XXXIELTAAG HAFLEDARRI LELAGRSGDR SRAAARGDVG ELSVAYFGTP DATA SEQUENCE IYRSLPLLLR AFLTSTPTAT VSLTHXTKDE QVEGLLAGTI HVGFSRFFPR DATA SEQUENCE HPGIEIVNIA QEDLYLAVHR SQSGKFGKTC KLADLRAVEL TLFPRGGRPS DATA SEQUENCE FADEVIGLFK HAGIEPRIAR VVEDATAALA LTXAGAASSI VPASVAAIRW DATA SEQUENCE PDIAFARIVG TRVKVPISCI FRKEKQPPIL ARFVEHVRRS AKD 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.534 176.600 -0.111 0.000 1.382 2 E CA 0.000 56.323 56.400 -0.128 0.000 0.976 2 E CB 0.000 29.668 29.700 -0.053 0.000 0.812 3 F N 0.973 120.929 119.950 0.010 0.000 2.154 3 F HA -0.182 4.349 4.527 0.006 0.000 0.301 3 F C 2.632 178.438 175.800 0.010 0.000 1.087 3 F CA 1.602 59.614 58.000 0.021 0.000 1.274 3 F CB -0.063 38.946 39.000 0.016 0.000 1.009 3 F HN 0.425 nan 8.300 nan 0.000 0.485 4 R N 0.524 121.092 120.500 0.114 0.000 2.081 4 R HA -0.186 4.158 4.340 0.007 0.000 0.235 4 R C 2.138 178.370 176.300 -0.114 0.000 1.131 4 R CA 1.615 57.672 56.100 -0.071 0.000 0.960 4 R CB -0.256 29.907 30.300 -0.227 0.000 0.856 4 R HN 0.354 nan 8.270 nan 0.000 0.436 5 Q N 0.045 119.815 119.800 -0.050 0.000 2.061 5 Q HA -0.203 4.141 4.340 0.007 0.000 0.204 5 Q C 2.111 178.225 176.000 0.189 0.000 0.984 5 Q CA 1.538 57.359 55.803 0.031 0.000 0.846 5 Q CB -0.119 28.622 28.738 0.004 0.000 0.902 5 Q HN 0.225 nan 8.270 nan 0.000 0.421 6 L N 1.012 122.349 121.223 0.190 0.000 2.046 6 L HA -0.197 4.147 4.340 0.007 0.000 0.208 6 L C 2.294 179.337 176.870 0.288 0.000 1.077 6 L CA 1.768 56.765 54.840 0.262 0.000 0.747 6 L CB -0.557 41.605 42.059 0.171 0.000 0.896 6 L HN 0.129 nan 8.230 nan 0.000 0.432 7 K N -1.806 118.757 120.400 0.272 0.000 2.097 7 K HA -0.197 4.127 4.320 0.007 0.000 0.205 7 K C 2.195 179.007 176.600 0.354 0.000 1.050 7 K CA 1.221 57.676 56.287 0.280 0.000 0.938 7 K CB -0.121 32.552 32.500 0.288 0.000 0.718 7 K HN 0.146 nan 8.250 nan 0.000 0.442 8 Y N -0.253 120.127 120.300 0.133 0.000 2.263 8 Y HA -0.126 4.428 4.550 0.007 0.000 0.292 8 Y C 1.981 177.973 175.900 0.153 0.000 1.130 8 Y CA 0.530 58.700 58.100 0.116 0.000 1.179 8 Y CB -0.622 37.904 38.460 0.110 0.000 0.998 8 Y HN 0.102 nan 8.280 nan 0.000 0.532 9 F N 0.253 120.328 119.950 0.208 0.000 2.134 9 F HA -0.184 4.347 4.527 0.007 0.000 0.299 9 F C 2.034 177.887 175.800 0.088 0.000 1.097 9 F CA 1.128 59.211 58.000 0.139 0.000 1.264 9 F CB -0.739 38.367 39.000 0.176 0.000 1.001 9 F HN -0.052 nan 8.300 nan 0.000 0.479 10 I N 0.209 120.759 120.570 -0.032 0.000 2.179 10 I HA -0.315 3.859 4.170 0.007 0.000 0.242 10 I C 2.679 178.709 176.117 -0.146 0.000 1.088 10 I CA 1.321 62.526 61.300 -0.158 0.000 1.357 10 I CB -0.947 37.044 38.000 -0.016 0.000 1.051 10 I HN 0.217 nan 8.210 nan 0.000 0.409 11 A N 0.251 123.028 122.820 -0.070 0.000 1.933 11 A HA -0.131 4.193 4.320 0.007 0.000 0.218 11 A C 2.384 179.901 177.584 -0.112 0.000 1.175 11 A CA 1.608 53.589 52.037 -0.094 0.000 0.628 11 A CB -0.839 18.091 19.000 -0.116 0.000 0.814 11 A HN 0.260 nan 8.150 nan 0.000 0.444 12 V N -0.319 119.535 119.914 -0.100 0.000 2.453 12 V HA -0.174 3.951 4.120 0.007 0.000 0.247 12 V C 2.978 178.982 176.094 -0.150 0.000 1.048 12 V CA 1.686 63.934 62.300 -0.086 0.000 1.049 12 V CB -1.104 30.721 31.823 0.003 0.000 0.672 12 V HN 0.597 nan 8.190 nan 0.000 0.457 13 A N -0.212 122.436 122.820 -0.287 0.000 1.898 13 A HA -0.187 4.137 4.320 0.007 0.000 0.216 13 A C 2.183 179.662 177.584 -0.175 0.000 1.181 13 A CA 1.681 53.530 52.037 -0.314 0.000 0.620 13 A CB -0.310 18.370 19.000 -0.532 0.000 0.819 13 A HN 0.615 nan 8.150 nan 0.000 0.442 14 E N -0.634 119.477 120.200 -0.148 0.000 2.250 14 E HA 0.109 4.463 4.350 0.007 0.000 0.192 14 E C 2.101 178.658 176.600 -0.072 0.000 0.986 14 E CA 0.600 56.943 56.400 -0.094 0.000 0.849 14 E CB -0.101 29.549 29.700 -0.084 0.000 0.797 14 E HN 0.582 nan 8.360 nan 0.000 0.482 15 A N 0.709 123.482 122.820 -0.079 0.000 2.021 15 A HA 0.156 4.480 4.320 0.007 0.000 0.216 15 A C 1.947 179.501 177.584 -0.051 0.000 1.163 15 A CA 0.954 52.953 52.037 -0.063 0.000 0.676 15 A CB -0.500 18.457 19.000 -0.072 0.000 0.818 15 A HN 0.315 nan 8.150 nan 0.000 0.453 16 G N -0.491 108.275 108.800 -0.056 0.000 2.203 16 G HA2 -0.336 3.628 3.960 0.007 0.000 0.263 16 G HA3 -0.336 3.628 3.960 0.007 0.000 0.263 16 G C 0.013 174.895 174.900 -0.029 0.000 1.012 16 G CA 0.894 45.970 45.100 -0.040 0.000 0.749 16 G HN 1.096 nan 8.290 nan 0.000 0.512 20 A N 0.531 123.321 122.820 -0.051 0.000 1.969 20 A HA 0.378 4.702 4.320 0.007 0.000 0.218 20 A C 2.258 179.787 177.584 -0.092 0.000 1.169 20 A CA 2.199 54.198 52.037 -0.064 0.000 0.635 20 A CB -0.733 18.236 19.000 -0.053 0.000 0.810 20 A HN 1.539 nan 8.150 nan 0.000 0.445 21 A N -0.099 122.665 122.820 -0.093 0.000 1.930 21 A HA 0.236 4.560 4.320 0.007 0.000 0.217 21 A C 2.437 179.920 177.584 -0.168 0.000 1.175 21 A CA 1.726 53.687 52.037 -0.126 0.000 0.627 21 A CB -0.837 18.100 19.000 -0.105 0.000 0.815 21 A HN 0.964 nan 8.150 nan 0.000 0.443 22 A N -0.286 122.457 122.820 -0.129 0.000 1.969 22 A HA -0.124 4.200 4.320 0.007 0.000 0.218 22 A C 2.099 179.594 177.584 -0.148 0.000 1.169 22 A CA 1.924 53.885 52.037 -0.127 0.000 0.635 22 A CB -0.355 18.604 19.000 -0.069 0.000 0.810 22 A HN 0.549 nan 8.150 nan 0.000 0.445 23 K N -0.306 120.008 120.400 -0.142 0.000 2.007 23 K HA -0.111 4.213 4.320 0.007 0.000 0.206 23 K C 2.334 178.750 176.600 -0.307 0.000 1.047 23 K CA 1.205 57.396 56.287 -0.161 0.000 0.937 23 K CB -0.228 32.211 32.500 -0.102 0.000 0.718 23 K HN 0.411 nan 8.250 nan 0.000 0.438 24 R N 0.585 120.930 120.500 -0.259 0.000 2.159 24 R HA -0.109 4.235 4.340 0.007 0.000 0.237 24 R C 1.580 177.637 176.300 -0.405 0.000 1.131 24 R CA 1.371 57.296 56.100 -0.292 0.000 0.982 24 R CB -0.078 30.115 30.300 -0.178 0.000 0.868 24 R HN 0.263 nan 8.270 nan 0.000 0.453 25 L N -0.544 120.453 121.223 -0.377 0.000 2.616 25 L HA 0.131 4.475 4.340 0.007 0.000 0.229 25 L C 0.026 176.792 176.870 -0.174 0.000 1.110 25 L CA -0.124 54.534 54.840 -0.303 0.000 0.884 25 L CB 0.083 41.895 42.059 -0.410 0.000 1.115 25 L HN 0.342 nan 8.230 nan 0.000 0.481 26 H N -1.394 117.641 119.070 -0.058 0.000 2.899 26 H HA -0.115 4.446 4.556 0.008 0.000 0.282 26 H C -0.398 174.921 175.328 -0.015 0.000 1.198 26 H CA 0.404 56.436 56.048 -0.026 0.000 1.140 26 H CB -1.958 27.799 29.762 -0.008 0.000 1.317 26 H HN 0.127 nan 8.280 nan 0.000 0.375 27 V N 0.267 120.193 119.914 0.019 0.000 2.925 27 V HA 0.327 4.451 4.120 0.007 0.000 0.311 27 V C 0.621 176.719 176.094 0.005 0.000 1.104 27 V CA -0.667 61.653 62.300 0.032 0.000 0.954 27 V CB 2.492 34.342 31.823 0.046 0.000 1.022 27 V HN 0.288 nan 8.190 nan 0.000 0.427 28 S N 1.730 117.449 115.700 0.032 0.000 2.606 28 S HA 0.120 4.594 4.470 0.007 0.000 0.257 28 S C 1.052 175.666 174.600 0.024 0.000 1.327 28 S CA -0.399 57.815 58.200 0.023 0.000 0.984 28 S CB 0.606 63.825 63.200 0.032 0.000 0.941 28 S HN 0.792 nan 8.310 nan 0.000 0.576 29 Q N 0.608 120.420 119.800 0.019 0.000 2.016 29 Q HA -0.074 4.270 4.340 0.007 0.000 0.200 29 Q C -0.716 175.310 176.000 0.043 0.000 0.978 29 Q CA 1.381 57.197 55.803 0.023 0.000 0.833 29 Q CB -1.344 27.403 28.738 0.015 0.000 0.895 29 Q HN 0.523 nan 8.270 nan 0.000 0.427 30 P HA -0.101 nan 4.420 nan 0.000 0.216 30 P C -1.708 175.631 177.300 0.065 0.000 1.150 30 P CA 1.574 64.701 63.100 0.046 0.000 0.837 30 P CB -0.986 30.735 31.700 0.036 0.000 0.786 31 P HA -0.119 nan 4.420 nan 0.000 0.216 31 P C 1.580 178.992 177.300 0.187 0.000 1.153 31 P CA 1.239 64.412 63.100 0.123 0.000 0.848 31 P CB -0.482 31.309 31.700 0.153 0.000 0.787 32 I N -1.191 119.499 120.570 0.200 0.000 2.226 32 I HA -0.226 3.948 4.170 0.007 0.000 0.245 32 I C 2.167 178.392 176.117 0.181 0.000 1.100 32 I CA 1.647 63.102 61.300 0.258 0.000 1.374 32 I CB -1.211 36.849 38.000 0.100 0.000 1.057 32 I HN -0.021 nan 8.210 nan 0.000 0.413 33 T N 0.736 115.356 114.554 0.109 0.000 2.788 33 T HA -0.186 4.168 4.350 0.007 0.000 0.268 33 T C 1.950 176.689 174.700 0.065 0.000 1.044 33 T CA 1.573 63.719 62.100 0.077 0.000 1.139 33 T CB -0.255 68.643 68.868 0.051 0.000 0.867 33 T HN 0.456 nan 8.240 nan 0.000 0.454 34 R N 0.617 121.155 120.500 0.063 0.000 2.153 34 R HA 0.091 4.435 4.340 0.007 0.000 0.218 34 R C 1.393 177.709 176.300 0.026 0.000 1.072 34 R CA 0.492 56.614 56.100 0.036 0.000 0.990 34 R CB -0.099 30.219 30.300 0.029 0.000 0.889 34 R HN 0.213 nan 8.270 nan 0.000 0.452 38 A N 1.285 124.083 122.820 -0.038 0.000 1.902 38 A HA -0.082 4.242 4.320 0.007 0.000 0.217 38 A C 1.780 179.313 177.584 -0.085 0.000 1.181 38 A CA 1.315 53.320 52.037 -0.054 0.000 0.623 38 A CB -0.685 18.289 19.000 -0.043 0.000 0.818 38 A HN 0.452 nan 8.150 nan 0.000 0.443 39 L N -0.434 120.730 121.223 -0.098 0.000 2.046 39 L HA -0.212 4.132 4.340 0.007 0.000 0.208 39 L C 2.506 179.240 176.870 -0.227 0.000 1.077 39 L CA 2.065 56.806 54.840 -0.165 0.000 0.747 39 L CB -0.450 41.508 42.059 -0.170 0.000 0.896 39 L HN 0.539 nan 8.230 nan 0.000 0.432 40 E N -0.326 119.762 120.200 -0.186 0.000 2.072 40 E HA -0.201 4.153 4.350 0.007 0.000 0.191 40 E C 2.135 178.646 176.600 -0.147 0.000 0.985 40 E CA 1.100 57.389 56.400 -0.184 0.000 0.801 40 E CB -0.101 29.522 29.700 -0.128 0.000 0.750 40 E HN 0.598 nan 8.360 nan 0.000 0.452 41 A N 1.642 124.395 122.820 -0.111 0.000 1.930 41 A HA -0.192 4.132 4.320 0.007 0.000 0.217 41 A C 1.675 179.198 177.584 -0.102 0.000 1.175 41 A CA 1.558 53.541 52.037 -0.090 0.000 0.627 41 A CB -0.253 18.708 19.000 -0.065 0.000 0.815 41 A HN 0.069 nan 8.150 nan 0.000 0.443 42 D N 0.175 120.505 120.400 -0.118 0.000 2.117 42 D HA -0.089 4.555 4.640 0.007 0.000 0.198 42 D C 1.854 178.066 176.300 -0.146 0.000 0.982 42 D CA 1.008 54.938 54.000 -0.118 0.000 0.828 42 D CB -0.304 40.424 40.800 -0.119 0.000 0.967 42 D HN 0.440 nan 8.370 nan 0.000 0.464 43 L N -0.372 120.725 121.223 -0.209 0.000 2.291 43 L HA 0.076 4.420 4.340 0.007 0.000 0.214 43 L C 1.434 178.198 176.870 -0.176 0.000 1.120 43 L CA 0.603 55.294 54.840 -0.248 0.000 0.799 43 L CB -0.418 41.390 42.059 -0.418 0.000 0.925 43 L HN 0.135 nan 8.230 nan 0.000 0.446 44 G N 0.722 109.436 108.800 -0.143 0.000 2.221 44 G HA2 -0.227 3.737 3.960 0.007 0.000 0.265 44 G HA3 -0.227 3.737 3.960 0.007 0.000 0.265 44 G C -0.148 174.687 174.900 -0.108 0.000 1.041 44 G CA 0.319 45.356 45.100 -0.105 0.000 0.807 44 G HN 0.181 nan 8.290 nan 0.000 0.502 45 V N -1.414 118.416 119.914 -0.141 0.000 3.147 45 V HA 0.647 4.771 4.120 0.007 0.000 0.306 45 V C 0.063 176.075 176.094 -0.137 0.000 1.209 45 V CA -1.028 61.194 62.300 -0.130 0.000 1.023 45 V CB 2.305 34.034 31.823 -0.156 0.000 1.059 45 V HN 0.275 nan 8.190 nan 0.000 0.435 46 V N 3.444 123.300 119.914 -0.095 0.000 2.394 46 V HA 0.371 4.495 4.120 0.007 0.000 0.282 46 V C 0.474 176.525 176.094 -0.071 0.000 1.031 46 V CA 0.033 62.286 62.300 -0.078 0.000 0.881 46 V CB 1.381 33.180 31.823 -0.040 0.000 0.982 46 V HN 0.769 nan 8.190 nan 0.000 0.451 47 L N 5.308 126.483 121.223 -0.081 0.000 2.609 47 L HA 0.394 4.738 4.340 0.007 0.000 0.230 47 L C -0.009 176.912 176.870 0.085 0.000 1.087 47 L CA 0.538 55.362 54.840 -0.026 0.000 0.874 47 L CB 0.154 42.099 42.059 -0.191 0.000 1.114 47 L HN 0.396 nan 8.230 nan 0.000 0.488 48 L N -0.672 120.587 121.223 0.060 0.000 2.381 48 L HA 0.500 4.844 4.340 0.007 0.000 0.268 48 L C -0.562 176.329 176.870 0.035 0.000 0.997 48 L CA -0.445 54.438 54.840 0.072 0.000 0.818 48 L CB 2.581 44.699 42.059 0.099 0.000 1.310 48 L HN -0.069 nan 8.230 nan 0.000 0.416 56 E N 6.546 126.749 120.200 0.005 0.000 2.393 56 E HA 0.643 4.997 4.350 0.007 0.000 0.265 56 E C -1.408 175.177 176.600 -0.024 0.000 0.941 56 E CA -1.110 55.289 56.400 -0.002 0.000 0.801 56 E CB 2.534 32.249 29.700 0.026 0.000 1.313 56 E HN 0.426 nan 8.360 nan 0.000 0.435 57 L N 1.227 122.390 121.223 -0.099 0.000 2.322 57 L HA 0.379 4.723 4.340 0.007 0.000 0.279 57 L C 0.685 177.487 176.870 -0.113 0.000 1.036 57 L CA -0.809 53.910 54.840 -0.202 0.000 0.807 57 L CB 1.353 43.030 42.059 -0.636 0.000 1.226 57 L HN 0.697 nan 8.230 nan 0.000 0.433 58 T N -1.145 113.396 114.554 -0.021 0.000 2.754 58 T HA 0.333 4.687 4.350 0.007 0.000 0.286 58 T C 1.279 176.060 174.700 0.135 0.000 0.997 58 T CA -0.040 62.095 62.100 0.059 0.000 0.982 58 T CB 1.350 70.244 68.868 0.043 0.000 1.027 58 T HN 0.644 nan 8.240 nan 0.000 0.529 59 A N 1.049 123.971 122.820 0.169 0.000 1.873 59 A HA 0.035 4.359 4.320 0.007 0.000 0.218 59 A C 2.728 180.410 177.584 0.163 0.000 1.193 59 A CA 2.468 54.620 52.037 0.191 0.000 0.629 59 A CB -1.723 17.345 19.000 0.113 0.000 0.826 59 A HN 1.350 nan 8.150 nan 0.000 0.447 60 A N -0.752 122.127 122.820 0.098 0.000 1.948 60 A HA 0.044 4.368 4.320 0.007 0.000 0.220 60 A C 2.429 180.087 177.584 0.124 0.000 1.177 60 A CA 2.180 54.262 52.037 0.074 0.000 0.636 60 A CB -1.435 17.565 19.000 0.001 0.000 0.815 60 A HN 0.838 nan 8.150 nan 0.000 0.449 61 G N -1.672 107.202 108.800 0.124 0.000 2.402 61 G HA2 -0.227 3.737 3.960 0.007 0.000 0.216 61 G HA3 -0.227 3.737 3.960 0.007 0.000 0.216 61 G C 1.534 176.601 174.900 0.279 0.000 1.162 61 G CA 1.029 46.272 45.100 0.239 0.000 0.777 61 G HN 0.665 nan 8.290 nan 0.000 0.539 62 H N 0.789 119.985 119.070 0.210 0.000 2.357 62 H HA 0.034 4.592 4.556 0.003 0.000 0.301 62 H C 2.980 178.401 175.328 0.155 0.000 1.082 62 H CA 1.219 57.356 56.048 0.150 0.000 1.342 62 H CB -0.414 29.403 29.762 0.091 0.000 1.389 62 H HN 0.372 nan 8.280 nan 0.000 0.511 63 A N 0.972 123.961 122.820 0.283 0.000 1.865 63 A HA -0.210 4.114 4.320 0.007 0.000 0.217 63 A C 2.289 180.017 177.584 0.240 0.000 1.191 63 A CA 1.579 53.743 52.037 0.212 0.000 0.623 63 A CB -1.048 18.058 19.000 0.177 0.000 0.826 63 A HN 0.326 nan 8.150 nan 0.000 0.444 64 F N 0.022 120.052 119.950 0.133 0.000 2.259 64 F HA -0.025 4.505 4.527 0.005 0.000 0.298 64 F C 1.934 177.887 175.800 0.255 0.000 1.088 64 F CA 0.880 58.957 58.000 0.128 0.000 1.358 64 F CB -0.208 38.794 39.000 0.003 0.000 1.040 64 F HN 0.182 nan 8.300 nan 0.000 0.505 65 L N 0.045 121.497 121.223 0.382 0.000 1.990 65 L HA -0.300 4.044 4.340 0.007 0.000 0.213 65 L C 2.299 179.181 176.870 0.019 0.000 1.072 65 L CA 2.137 57.098 54.840 0.202 0.000 0.755 65 L CB -0.507 41.602 42.059 0.083 0.000 0.889 65 L HN 0.195 nan 8.230 nan 0.000 0.432 66 E N -0.382 119.836 120.200 0.030 0.000 2.058 66 E HA -0.257 4.097 4.350 0.007 0.000 0.194 66 E C 1.779 178.343 176.600 -0.060 0.000 0.997 66 E CA 1.658 58.056 56.400 -0.003 0.000 0.801 66 E CB -0.009 29.705 29.700 0.023 0.000 0.746 66 E HN 0.525 nan 8.360 nan 0.000 0.450 67 D N 0.028 120.358 120.400 -0.116 0.000 2.144 67 D HA -0.105 4.539 4.640 0.007 0.000 0.200 67 D C 1.844 177.983 176.300 -0.270 0.000 0.978 67 D CA 1.131 55.021 54.000 -0.183 0.000 0.833 67 D CB -0.255 40.420 40.800 -0.208 0.000 0.961 67 D HN 0.166 nan 8.370 nan 0.000 0.470 68 A N 1.224 123.793 122.820 -0.418 0.000 1.883 68 A HA -0.215 4.109 4.320 0.007 0.000 0.217 68 A C 2.185 179.712 177.584 -0.095 0.000 1.186 68 A CA 1.362 53.209 52.037 -0.318 0.000 0.624 68 A CB -0.487 18.379 19.000 -0.223 0.000 0.822 68 A HN 0.126 nan 8.150 nan 0.000 0.444 69 R N -0.793 119.668 120.500 -0.064 0.000 2.091 69 R HA -0.114 4.230 4.340 0.007 0.000 0.238 69 R C 2.463 178.754 176.300 -0.015 0.000 1.136 69 R CA 1.635 57.722 56.100 -0.022 0.000 0.959 69 R CB -0.292 29.994 30.300 -0.022 0.000 0.856 69 R HN 0.498 nan 8.270 nan 0.000 0.437 70 R N 0.217 120.697 120.500 -0.033 0.000 2.090 70 R HA -0.020 4.324 4.340 0.007 0.000 0.228 70 R C 2.313 178.612 176.300 -0.002 0.000 1.110 70 R CA 1.064 57.150 56.100 -0.023 0.000 0.973 70 R CB -0.255 30.025 30.300 -0.033 0.000 0.869 70 R HN 0.244 nan 8.270 nan 0.000 0.440 71 I N 0.981 121.548 120.570 -0.005 0.000 2.179 71 I HA -0.284 3.890 4.170 0.007 0.000 0.242 71 I C 2.302 178.503 176.117 0.139 0.000 1.088 71 I CA 1.312 62.643 61.300 0.052 0.000 1.357 71 I CB -0.214 37.792 38.000 0.009 0.000 1.051 71 I HN 0.133 nan 8.210 nan 0.000 0.409 72 L N 0.300 121.598 121.223 0.125 0.000 2.093 72 L HA -0.210 4.134 4.340 0.007 0.000 0.208 72 L C 2.600 179.508 176.870 0.063 0.000 1.085 72 L CA 1.377 56.302 54.840 0.142 0.000 0.755 72 L CB -0.565 41.565 42.059 0.120 0.000 0.904 72 L HN 0.288 nan 8.230 nan 0.000 0.435 73 E N 1.019 121.241 120.200 0.037 0.000 2.023 73 E HA -0.267 4.087 4.350 0.007 0.000 0.196 73 E C 2.273 178.876 176.600 0.004 0.000 1.003 73 E CA 1.515 57.922 56.400 0.010 0.000 0.809 73 E CB -0.385 29.314 29.700 -0.003 0.000 0.755 73 E HN 0.332 nan 8.360 nan 0.000 0.449 74 L N -0.103 121.128 121.223 0.014 0.000 2.042 74 L HA -0.206 4.138 4.340 0.007 0.000 0.210 74 L C 2.437 179.319 176.870 0.021 0.000 1.076 74 L CA 1.576 56.423 54.840 0.012 0.000 0.749 74 L CB -0.622 41.453 42.059 0.027 0.000 0.893 74 L HN 0.409 nan 8.230 nan 0.000 0.432 75 A N -0.225 122.621 122.820 0.044 0.000 1.877 75 A HA -0.168 4.156 4.320 0.007 0.000 0.216 75 A C 2.300 179.841 177.584 -0.072 0.000 1.186 75 A CA 1.726 53.753 52.037 -0.017 0.000 0.620 75 A CB -1.311 17.640 19.000 -0.082 0.000 0.822 75 A HN 0.514 nan 8.150 nan 0.000 0.443 76 G N -0.764 108.003 108.800 -0.056 0.000 2.421 76 G HA2 -0.238 3.726 3.960 0.007 0.000 0.216 76 G HA3 -0.238 3.726 3.960 0.007 0.000 0.216 76 G C 1.763 176.645 174.900 -0.029 0.000 1.171 76 G CA 0.942 46.012 45.100 -0.050 0.000 0.775 76 G HN 0.553 nan 8.290 nan 0.000 0.543 77 R N 0.270 120.760 120.500 -0.018 0.000 2.148 77 R HA 0.030 4.374 4.340 0.007 0.000 0.227 77 R C 2.915 179.218 176.300 0.004 0.000 1.103 77 R CA 1.133 57.229 56.100 -0.007 0.000 0.983 77 R CB -0.077 30.212 30.300 -0.018 0.000 0.874 77 R HN 0.319 nan 8.270 nan 0.000 0.451 78 S N -0.372 115.327 115.700 -0.002 0.000 2.371 78 S HA -0.050 4.424 4.470 0.007 0.000 0.224 78 S C 1.979 176.577 174.600 -0.003 0.000 1.029 78 S CA 1.142 59.347 58.200 0.007 0.000 0.978 78 S CB -0.212 62.995 63.200 0.011 0.000 0.833 78 S HN 0.588 nan 8.310 nan 0.000 0.466 79 G N 2.132 110.917 108.800 -0.025 0.000 2.421 79 G HA2 -0.233 3.731 3.960 0.007 0.000 0.216 79 G HA3 -0.233 3.731 3.960 0.007 0.000 0.216 79 G C 1.011 175.903 174.900 -0.013 0.000 1.171 79 G CA 1.077 46.160 45.100 -0.029 0.000 0.775 79 G HN 0.371 nan 8.290 nan 0.000 0.543 80 D N 0.113 120.508 120.400 -0.008 0.000 2.144 80 D HA -0.054 4.590 4.640 0.007 0.000 0.199 80 D C 2.524 178.832 176.300 0.012 0.000 0.984 80 D CA 0.567 54.568 54.000 0.002 0.000 0.834 80 D CB -0.198 40.606 40.800 0.006 0.000 0.955 80 D HN 0.244 nan 8.370 nan 0.000 0.465 81 R N 0.145 120.658 120.500 0.020 0.000 2.092 81 R HA -0.010 4.334 4.340 0.007 0.000 0.231 81 R C 2.380 178.692 176.300 0.020 0.000 1.119 81 R CA 0.785 56.904 56.100 0.031 0.000 0.970 81 R CB -0.100 30.228 30.300 0.047 0.000 0.864 81 R HN -0.020 nan 8.270 nan 0.000 0.440 82 S N 0.005 115.713 115.700 0.013 0.000 2.368 82 S HA -0.092 4.382 4.470 0.007 0.000 0.224 82 S C 1.808 176.411 174.600 0.005 0.000 1.029 82 S CA 1.097 59.303 58.200 0.009 0.000 0.988 82 S CB 0.022 63.224 63.200 0.005 0.000 0.838 82 S HN 0.235 nan 8.310 nan 0.000 0.462 83 R N 0.696 121.198 120.500 0.003 0.000 2.073 83 R HA -0.034 4.310 4.340 0.007 0.000 0.234 83 R C 2.494 178.796 176.300 0.002 0.000 1.134 83 R CA 1.429 57.530 56.100 0.000 0.000 0.952 83 R CB -0.546 29.753 30.300 -0.002 0.000 0.850 83 R HN 0.410 nan 8.270 nan 0.000 0.433 84 A N 0.545 123.368 122.820 0.006 0.000 1.908 84 A HA -0.190 4.134 4.320 0.007 0.000 0.218 84 A C 2.294 179.881 177.584 0.005 0.000 1.181 84 A CA 1.927 53.968 52.037 0.007 0.000 0.627 84 A CB -0.826 18.182 19.000 0.013 0.000 0.818 84 A HN 0.475 nan 8.150 nan 0.000 0.445 85 A N -0.379 122.445 122.820 0.007 0.000 1.930 85 A HA 0.227 4.551 4.320 0.007 0.000 0.217 85 A C 2.477 180.063 177.584 0.003 0.000 1.175 85 A CA 1.847 53.888 52.037 0.006 0.000 0.627 85 A CB -0.921 18.085 19.000 0.009 0.000 0.815 85 A HN 1.061 nan 8.150 nan 0.000 0.443 86 A N 0.150 122.972 122.820 0.003 0.000 1.902 86 A HA -0.167 4.157 4.320 0.007 0.000 0.217 86 A C 2.167 179.750 177.584 -0.001 0.000 1.181 86 A CA 1.513 53.551 52.037 0.001 0.000 0.623 86 A CB -0.403 18.597 19.000 0.000 0.000 0.818 86 A HN 0.556 nan 8.150 nan 0.000 0.443 87 R N -1.482 119.017 120.500 -0.002 0.000 2.299 87 R HA 0.209 4.553 4.340 0.007 0.000 0.197 87 R C 1.250 177.547 176.300 -0.005 0.000 0.971 87 R CA 0.508 56.606 56.100 -0.004 0.000 1.030 87 R CB -0.107 30.190 30.300 -0.005 0.000 0.932 87 R HN 0.697 nan 8.270 nan 0.000 0.477 88 G N 1.591 110.388 108.800 -0.004 0.000 2.143 88 G HA2 -0.226 3.738 3.960 0.007 0.000 0.248 88 G HA3 -0.226 3.738 3.960 0.007 0.000 0.248 88 G C -0.503 174.392 174.900 -0.009 0.000 0.991 88 G CA 0.183 45.279 45.100 -0.006 0.000 0.689 88 G HN 0.275 nan 8.290 nan 0.000 0.522 89 D N -0.872 119.524 120.400 -0.007 0.000 2.294 89 D HA 0.488 5.133 4.640 0.007 0.000 0.250 89 D C 1.594 177.891 176.300 -0.005 0.000 1.058 89 D CA -0.435 53.559 54.000 -0.011 0.000 0.950 89 D CB 1.711 42.505 40.800 -0.010 0.000 1.158 89 D HN -0.064 nan 8.370 nan 0.000 0.453 90 V N 0.700 120.608 119.914 -0.010 0.000 2.548 90 V HA 0.081 4.205 4.120 0.007 0.000 0.249 90 V C 1.397 177.502 176.094 0.018 0.000 1.055 90 V CA 1.791 64.092 62.300 0.002 0.000 1.065 90 V CB -1.049 30.769 31.823 -0.008 0.000 0.681 90 V HN 0.933 nan 8.190 nan 0.000 0.462 91 G N 0.122 108.933 108.800 0.019 0.000 2.568 91 G HA2 -0.254 3.710 3.960 0.007 0.000 0.222 91 G HA3 -0.254 3.710 3.960 0.007 0.000 0.222 91 G C -0.315 174.618 174.900 0.056 0.000 1.321 91 G CA 0.111 45.232 45.100 0.034 0.000 0.893 91 G HN 0.491 nan 8.290 nan 0.000 0.569 92 E N -0.757 119.489 120.200 0.077 0.000 2.151 92 E HA 0.581 4.935 4.350 0.007 0.000 0.275 92 E C -0.431 176.263 176.600 0.157 0.000 0.936 92 E CA -0.879 55.580 56.400 0.097 0.000 0.777 92 E CB 1.245 30.988 29.700 0.073 0.000 1.108 92 E HN 0.710 nan 8.360 nan 0.000 0.401 93 L N 3.927 125.233 121.223 0.139 0.000 2.281 93 L HA 0.315 4.659 4.340 0.007 0.000 0.285 93 L C -0.829 176.126 176.870 0.141 0.000 1.074 93 L CA 0.234 55.170 54.840 0.161 0.000 0.817 93 L CB 1.302 43.325 42.059 -0.060 0.000 1.168 93 L HN 0.398 nan 8.230 nan 0.000 0.434 94 S N 4.321 120.146 115.700 0.209 0.000 2.411 94 S HA 0.492 4.966 4.470 0.007 0.000 0.294 94 S C -0.374 174.221 174.600 -0.009 0.000 1.115 94 S CA -0.553 57.641 58.200 -0.011 0.000 1.071 94 S CB 0.753 63.841 63.200 -0.186 0.000 0.967 94 S HN 0.424 nan 8.310 nan 0.000 0.488 95 V N 3.031 122.956 119.914 0.018 0.000 2.483 95 V HA 0.784 4.908 4.120 0.007 0.000 0.295 95 V C 0.282 176.461 176.094 0.142 0.000 1.035 95 V CA -0.707 61.639 62.300 0.077 0.000 0.896 95 V CB 1.519 33.380 31.823 0.063 0.000 0.986 95 V HN 0.894 nan 8.190 nan 0.000 0.447 96 A N 4.590 127.518 122.820 0.179 0.000 2.337 96 A HA 0.992 5.316 4.320 0.007 0.000 0.331 96 A C -1.157 176.620 177.584 0.322 0.000 1.137 96 A CA -0.532 51.601 52.037 0.160 0.000 0.807 96 A CB 1.417 20.451 19.000 0.056 0.000 1.250 96 A HN 1.211 nan 8.150 nan 0.000 0.468 97 Y N -1.189 119.208 120.300 0.162 0.000 2.571 97 Y HA 0.796 5.350 4.550 0.007 0.000 0.341 97 Y C -1.595 174.397 175.900 0.153 0.000 1.076 97 Y CA -1.920 56.308 58.100 0.214 0.000 1.029 97 Y CB 1.193 39.749 38.460 0.160 0.000 1.308 97 Y HN 0.707 nan 8.280 nan 0.000 0.461 98 F N 2.096 122.139 119.950 0.155 0.000 2.601 98 F HA 0.773 5.303 4.527 0.006 0.000 0.309 98 F C 0.371 176.307 175.800 0.227 0.000 1.089 98 F CA 0.273 58.288 58.000 0.025 0.000 0.940 98 F CB 1.979 40.933 39.000 -0.078 0.000 1.273 98 F HN 1.230 nan 8.300 nan 0.000 0.450 99 G N 2.763 111.276 108.800 -0.479 0.000 2.698 99 G HA2 -0.229 3.735 3.960 0.007 0.000 0.233 99 G HA3 -0.229 3.735 3.960 0.007 0.000 0.233 99 G C 0.529 175.489 174.900 0.100 0.000 1.352 99 G CA 0.046 45.042 45.100 -0.172 0.000 0.879 99 G HN 1.535 nan 8.290 nan 0.000 0.567 100 T N -1.840 112.784 114.554 0.117 0.000 3.100 100 T HA 0.269 4.623 4.350 0.007 0.000 0.253 100 T C -0.108 174.718 174.700 0.209 0.000 1.118 100 T CA 1.252 63.500 62.100 0.246 0.000 1.058 100 T CB -0.221 68.695 68.868 0.078 0.000 0.953 100 T HN 0.400 nan 8.240 nan 0.000 0.515 101 P HA -0.054 nan 4.420 nan 0.000 0.217 101 P C 1.483 178.769 177.300 -0.023 0.000 1.148 101 P CA 0.441 63.585 63.100 0.072 0.000 0.828 101 P CB -0.194 31.579 31.700 0.123 0.000 0.783 102 I N -1.868 118.632 120.570 -0.118 0.000 2.399 102 I HA -0.260 3.914 4.170 0.007 0.000 0.254 102 I C 1.754 177.664 176.117 -0.345 0.000 1.146 102 I CA 1.505 62.564 61.300 -0.402 0.000 1.412 102 I CB -0.738 36.782 38.000 -0.801 0.000 1.076 102 I HN -0.053 nan 8.210 nan 0.000 0.432 103 Y N -0.516 119.719 120.300 -0.107 0.000 2.293 103 Y HA -0.164 4.390 4.550 0.006 0.000 0.291 103 Y C 2.624 178.476 175.900 -0.079 0.000 1.137 103 Y CA 1.470 59.533 58.100 -0.062 0.000 1.202 103 Y CB -0.119 38.344 38.460 0.005 0.000 0.990 103 Y HN 0.169 nan 8.280 nan 0.000 0.537 104 R N -1.557 118.972 120.500 0.049 0.000 4.137 104 R HA 0.016 4.360 4.340 0.007 0.000 0.082 104 R C 1.937 178.223 176.300 -0.022 0.000 0.716 104 R CA 1.101 57.202 56.100 0.001 0.000 1.733 104 R CB -0.729 29.577 30.300 0.010 0.000 1.564 104 R HN 0.039 nan 8.270 nan 0.000 0.427 105 S N 1.390 117.086 115.700 -0.007 0.000 2.399 105 S HA -0.114 4.360 4.470 0.007 0.000 0.231 105 S C 1.782 176.353 174.600 -0.049 0.000 1.022 105 S CA 1.386 59.581 58.200 -0.007 0.000 0.983 105 S CB -0.417 62.797 63.200 0.022 0.000 0.803 105 S HN 0.260 nan 8.310 nan 0.000 0.480 106 L N 3.049 124.204 121.223 -0.114 0.000 2.044 106 L HA 0.212 4.556 4.340 0.007 0.000 0.205 106 L C -1.137 175.623 176.870 -0.185 0.000 1.075 106 L CA 1.375 56.065 54.840 -0.251 0.000 0.747 106 L CB -1.575 40.255 42.059 -0.382 0.000 0.903 106 L HN 0.092 nan 8.230 nan 0.000 0.435 107 P HA -0.201 nan 4.420 nan 0.000 0.216 107 P C 2.223 179.501 177.300 -0.036 0.000 1.153 107 P CA 1.668 64.711 63.100 -0.094 0.000 0.858 107 P CB -0.065 31.577 31.700 -0.096 0.000 0.789 108 L N -1.342 119.867 121.223 -0.024 0.000 2.046 108 L HA -0.168 4.176 4.340 0.007 0.000 0.208 108 L C 2.503 179.409 176.870 0.059 0.000 1.077 108 L CA 1.288 56.136 54.840 0.012 0.000 0.747 108 L CB -0.825 41.239 42.059 0.010 0.000 0.896 108 L HN 0.016 nan 8.230 nan 0.000 0.432 109 L N -0.341 120.922 121.223 0.066 0.000 2.056 109 L HA -0.210 4.134 4.340 0.007 0.000 0.207 109 L C 2.499 179.517 176.870 0.248 0.000 1.078 109 L CA 1.256 56.200 54.840 0.174 0.000 0.749 109 L CB -0.070 42.067 42.059 0.130 0.000 0.901 109 L HN 0.203 nan 8.230 nan 0.000 0.433 110 L N -0.186 121.126 121.223 0.148 0.000 2.079 110 L HA -0.238 4.106 4.340 0.007 0.000 0.210 110 L C 2.880 179.850 176.870 0.167 0.000 1.081 110 L CA 1.329 56.285 54.840 0.192 0.000 0.752 110 L CB -0.636 41.465 42.059 0.070 0.000 0.896 110 L HN 0.345 nan 8.230 nan 0.000 0.433 111 R N 0.401 120.956 120.500 0.090 0.000 2.073 111 R HA -0.181 4.163 4.340 0.007 0.000 0.234 111 R C 2.372 178.700 176.300 0.047 0.000 1.134 111 R CA 1.530 57.660 56.100 0.051 0.000 0.952 111 R CB -0.275 30.041 30.300 0.026 0.000 0.850 111 R HN 0.336 nan 8.270 nan 0.000 0.433 112 A N 0.480 123.353 122.820 0.088 0.000 1.940 112 A HA -0.213 4.111 4.320 0.007 0.000 0.219 112 A C 1.960 179.518 177.584 -0.044 0.000 1.176 112 A CA 1.415 53.509 52.037 0.096 0.000 0.631 112 A CB -0.768 18.386 19.000 0.257 0.000 0.814 112 A HN 0.558 nan 8.150 nan 0.000 0.446 113 F N 0.475 120.211 119.950 -0.357 0.000 2.146 113 F HA -0.062 4.469 4.527 0.007 0.000 0.298 113 F C 1.805 177.486 175.800 -0.198 0.000 1.096 113 F CA 1.556 59.222 58.000 -0.557 0.000 1.275 113 F CB -0.312 38.474 39.000 -0.357 0.000 1.008 113 F HN 0.127 nan 8.300 nan 0.000 0.480 114 L N -0.479 120.622 121.223 -0.203 0.000 2.141 114 L HA -0.176 4.168 4.340 0.007 0.000 0.209 114 L C 2.285 179.018 176.870 -0.229 0.000 1.094 114 L CA 1.512 56.189 54.840 -0.271 0.000 0.763 114 L CB -1.115 40.898 42.059 -0.075 0.000 0.908 114 L HN 0.145 nan 8.230 nan 0.000 0.437 115 T N -0.752 113.713 114.554 -0.149 0.000 2.708 115 T HA -0.162 4.192 4.350 0.007 0.000 0.266 115 T C 2.055 176.676 174.700 -0.131 0.000 1.037 115 T CA 1.743 63.779 62.100 -0.106 0.000 1.146 115 T CB -0.202 68.634 68.868 -0.053 0.000 0.865 115 T HN 0.516 nan 8.240 nan 0.000 0.435 116 S N 0.617 116.220 115.700 -0.163 0.000 2.522 116 S HA 0.002 4.476 4.470 0.007 0.000 0.227 116 S C 0.881 175.349 174.600 -0.220 0.000 0.986 116 S CA 0.274 58.386 58.200 -0.148 0.000 0.929 116 S CB -0.162 62.981 63.200 -0.094 0.000 0.769 116 S HN 0.342 nan 8.310 nan 0.000 0.529 117 T N 3.575 117.912 114.554 -0.362 0.000 3.410 117 T HA 0.358 4.712 4.350 0.007 0.000 0.328 117 T C -2.215 172.301 174.700 -0.307 0.000 1.567 117 T CA -1.151 60.707 62.100 -0.403 0.000 1.626 117 T CB 1.526 69.914 68.868 -0.801 0.000 0.939 117 T HN 0.166 nan 8.240 nan 0.000 0.656 118 P HA -0.146 nan 4.420 nan 0.000 0.218 118 P C 1.555 178.791 177.300 -0.106 0.000 1.148 118 P CA 1.313 64.334 63.100 -0.131 0.000 0.822 118 P CB -0.225 31.420 31.700 -0.091 0.000 0.784 119 T N -3.803 110.692 114.554 -0.098 0.000 3.129 119 T HA 0.420 4.774 4.350 0.007 0.000 0.251 119 T C 0.951 175.616 174.700 -0.057 0.000 1.117 119 T CA -0.167 61.894 62.100 -0.064 0.000 1.034 119 T CB -0.427 68.412 68.868 -0.047 0.000 0.968 119 T HN 0.083 nan 8.240 nan 0.000 0.526 120 A N 1.966 124.731 122.820 -0.092 0.000 2.322 120 A HA 0.657 4.981 4.320 0.007 0.000 0.269 120 A C 0.731 178.308 177.584 -0.013 0.000 1.094 120 A CA -0.417 51.591 52.037 -0.047 0.000 0.807 120 A CB 0.513 19.450 19.000 -0.106 0.000 1.047 120 A HN 0.593 nan 8.150 nan 0.000 0.487 121 T N -2.108 112.469 114.554 0.039 0.000 2.858 121 T HA 0.765 5.119 4.350 0.007 0.000 0.285 121 T C -0.649 174.100 174.700 0.083 0.000 1.052 121 T CA -0.697 61.430 62.100 0.044 0.000 1.009 121 T CB 1.231 70.116 68.868 0.027 0.000 1.241 121 T HN 0.900 nan 8.240 nan 0.000 0.542 122 V N 1.245 121.195 119.914 0.060 0.000 2.971 122 V HA 0.766 4.890 4.120 0.007 0.000 0.309 122 V C -0.463 175.650 176.094 0.032 0.000 1.130 122 V CA -0.824 61.506 62.300 0.051 0.000 0.964 122 V CB 2.225 34.075 31.823 0.046 0.000 1.029 122 V HN 1.348 nan 8.190 nan 0.000 0.427 123 S N 4.076 119.794 115.700 0.030 0.000 2.536 123 S HA 0.899 5.373 4.470 0.007 0.000 0.298 123 S C -1.220 173.409 174.600 0.049 0.000 1.083 123 S CA -0.735 57.484 58.200 0.032 0.000 0.995 123 S CB 1.771 64.986 63.200 0.026 0.000 1.058 123 S HN 0.560 nan 8.310 nan 0.000 0.488 124 L N 1.990 123.260 121.223 0.077 0.000 2.362 124 L HA 0.649 4.993 4.340 0.007 0.000 0.275 124 L C -0.698 176.292 176.870 0.200 0.000 0.998 124 L CA -0.423 54.515 54.840 0.163 0.000 0.820 124 L CB 2.526 44.671 42.059 0.143 0.000 1.270 124 L HN 0.833 nan 8.230 nan 0.000 0.415 125 T N -0.097 114.576 114.554 0.199 0.000 2.928 125 T HA 0.309 4.663 4.350 0.007 0.000 0.296 125 T C -0.595 173.990 174.700 -0.193 0.000 1.000 125 T CA -0.664 61.477 62.100 0.068 0.000 0.989 125 T CB 1.380 70.259 68.868 0.019 0.000 1.005 125 T HN 0.531 nan 8.240 nan 0.000 0.442 129 K N 0.220 120.376 120.400 -0.407 0.000 2.063 129 K HA -0.127 4.197 4.320 0.007 0.000 0.208 129 K C 1.328 177.912 176.600 -0.027 0.000 1.048 129 K CA 1.958 58.178 56.287 -0.113 0.000 0.928 129 K CB -0.259 32.146 32.500 -0.157 0.000 0.713 129 K HN 0.535 nan 8.250 nan 0.000 0.442 130 D N 1.006 121.360 120.400 -0.078 0.000 2.097 130 D HA -0.141 4.503 4.640 0.007 0.000 0.195 130 D C 1.766 178.037 176.300 -0.048 0.000 0.989 130 D CA 1.160 55.134 54.000 -0.044 0.000 0.827 130 D CB -0.133 40.644 40.800 -0.039 0.000 0.966 130 D HN 0.278 nan 8.370 nan 0.000 0.456 131 E N 0.457 120.623 120.200 -0.057 0.000 2.118 131 E HA -0.203 4.151 4.350 0.007 0.000 0.195 131 E C 2.183 178.753 176.600 -0.050 0.000 0.992 131 E CA 0.816 57.187 56.400 -0.048 0.000 0.804 131 E CB -0.048 29.624 29.700 -0.047 0.000 0.741 131 E HN 0.412 nan 8.360 nan 0.000 0.458 132 Q N 0.214 119.989 119.800 -0.042 0.000 2.050 132 Q HA -0.147 4.197 4.340 0.007 0.000 0.202 132 Q C 2.442 178.393 176.000 -0.081 0.000 0.980 132 Q CA 1.377 57.160 55.803 -0.033 0.000 0.840 132 Q CB -0.074 28.687 28.738 0.039 0.000 0.898 132 Q HN 0.167 nan 8.270 nan 0.000 0.424 133 V N 1.507 121.359 119.914 -0.104 0.000 2.287 133 V HA -0.282 3.842 4.120 0.007 0.000 0.248 133 V C 1.924 177.904 176.094 -0.191 0.000 1.053 133 V CA 2.064 64.243 62.300 -0.203 0.000 1.027 133 V CB -0.530 31.140 31.823 -0.256 0.000 0.646 133 V HN 0.379 nan 8.190 nan 0.000 0.447 134 E N 0.091 120.216 120.200 -0.124 0.000 2.153 134 E HA -0.136 4.218 4.350 0.007 0.000 0.194 134 E C 2.298 178.855 176.600 -0.071 0.000 0.988 134 E CA 1.114 57.462 56.400 -0.087 0.000 0.811 134 E CB -0.422 29.247 29.700 -0.051 0.000 0.746 134 E HN 0.668 nan 8.360 nan 0.000 0.466 135 G N 1.021 109.779 108.800 -0.070 0.000 2.403 135 G HA2 -0.185 3.779 3.960 0.007 0.000 0.216 135 G HA3 -0.185 3.779 3.960 0.007 0.000 0.216 135 G C 1.562 176.425 174.900 -0.062 0.000 1.154 135 G CA 0.258 45.322 45.100 -0.060 0.000 0.784 135 G HN 0.069 nan 8.290 nan 0.000 0.538 136 L N -0.123 121.055 121.223 -0.075 0.000 2.072 136 L HA 0.082 4.426 4.340 0.007 0.000 0.205 136 L C 2.812 179.655 176.870 -0.046 0.000 1.079 136 L CA 0.486 55.291 54.840 -0.058 0.000 0.752 136 L CB -0.376 41.631 42.059 -0.087 0.000 0.906 136 L HN 0.153 nan 8.230 nan 0.000 0.436 137 L N -0.335 120.845 121.223 -0.072 0.000 2.141 137 L HA -0.110 4.234 4.340 0.007 0.000 0.209 137 L C 2.654 179.513 176.870 -0.018 0.000 1.094 137 L CA 0.958 55.771 54.840 -0.045 0.000 0.763 137 L CB -0.594 41.428 42.059 -0.062 0.000 0.908 137 L HN 0.223 nan 8.230 nan 0.000 0.437 138 A N -0.662 122.143 122.820 -0.025 0.000 2.132 138 A HA 0.284 4.608 4.320 0.007 0.000 0.213 138 A C 1.784 179.362 177.584 -0.009 0.000 1.154 138 A CA 0.824 52.854 52.037 -0.013 0.000 0.753 138 A CB -0.203 18.786 19.000 -0.018 0.000 0.826 138 A HN 0.492 nan 8.150 nan 0.000 0.469 139 G N -1.454 107.337 108.800 -0.015 0.000 2.141 139 G HA2 -0.281 3.683 3.960 0.007 0.000 0.242 139 G HA3 -0.281 3.683 3.960 0.007 0.000 0.242 139 G C 0.975 175.838 174.900 -0.061 0.000 0.982 139 G CA 1.353 46.445 45.100 -0.014 0.000 0.662 139 G HN 1.064 nan 8.290 nan 0.000 0.527 140 T N -0.491 114.020 114.554 -0.072 0.000 3.014 140 T HA 0.462 4.816 4.350 0.007 0.000 0.263 140 T C 1.225 175.830 174.700 -0.158 0.000 1.078 140 T CA 1.530 63.573 62.100 -0.095 0.000 1.135 140 T CB -0.218 68.614 68.868 -0.060 0.000 0.895 140 T HN 1.284 nan 8.240 nan 0.000 0.480 141 I N -2.765 117.712 120.570 -0.156 0.000 3.002 141 I HA 0.552 4.726 4.170 0.007 0.000 0.310 141 I C 0.697 176.705 176.117 -0.181 0.000 1.087 141 I CA -1.200 59.986 61.300 -0.191 0.000 1.017 141 I CB 1.616 39.567 38.000 -0.083 0.000 1.226 141 I HN -0.126 nan 8.210 nan 0.000 0.443 142 H N 1.552 120.602 119.070 -0.034 0.000 2.451 142 H HA 0.475 5.035 4.556 0.007 0.000 0.294 142 H C -0.125 175.184 175.328 -0.032 0.000 1.028 142 H CA 0.602 56.624 56.048 -0.044 0.000 1.349 142 H CB 1.341 31.048 29.762 -0.093 0.000 1.444 142 H HN 0.376 nan 8.280 nan 0.000 0.538 143 V N 0.185 120.144 119.914 0.075 0.000 3.000 143 V HA 0.606 4.730 4.120 0.007 0.000 0.300 143 V C -1.074 175.046 176.094 0.044 0.000 1.251 143 V CA -0.617 61.711 62.300 0.046 0.000 0.972 143 V CB 1.986 33.818 31.823 0.014 0.000 1.065 143 V HN 0.287 nan 8.190 nan 0.000 0.431 144 G N 3.804 112.577 108.800 -0.046 0.000 2.448 144 G HA2 0.770 4.734 3.960 0.007 0.000 0.324 144 G HA3 0.770 4.734 3.960 0.007 0.000 0.324 144 G C -1.753 173.128 174.900 -0.031 0.000 1.203 144 G CA -0.524 44.611 45.100 0.057 0.000 0.954 144 G HN 0.508 nan 8.290 nan 0.000 0.480 145 F N 0.223 120.381 119.950 0.347 0.000 2.532 145 F HA 0.797 5.328 4.527 0.006 0.000 0.321 145 F C 0.609 176.682 175.800 0.456 0.000 1.089 145 F CA -0.376 57.868 58.000 0.408 0.000 0.926 145 F CB 2.799 41.971 39.000 0.287 0.000 1.168 145 F HN 0.625 nan 8.300 nan 0.000 0.459 146 S N 1.056 117.056 115.700 0.500 0.000 3.047 146 S HA 0.504 4.978 4.470 0.007 0.000 0.308 146 S C 0.387 174.993 174.600 0.010 0.000 1.245 146 S CA -0.581 57.706 58.200 0.145 0.000 1.109 146 S CB 1.101 64.138 63.200 -0.272 0.000 1.417 146 S HN 0.646 nan 8.310 nan 0.000 0.555 147 R N -0.906 119.500 120.500 -0.158 0.000 2.098 147 R HA 0.355 4.699 4.340 0.007 0.000 0.203 147 R C -0.499 175.404 176.300 -0.662 0.000 1.166 147 R CA 0.568 56.455 56.100 -0.355 0.000 1.090 147 R CB 0.058 30.172 30.300 -0.311 0.000 0.992 147 R HN 0.419 nan 8.270 nan 0.000 0.477 148 F N 0.393 120.260 119.950 -0.138 0.000 2.458 148 F HA 0.441 4.972 4.527 0.006 0.000 0.336 148 F C -0.532 175.098 175.800 -0.283 0.000 1.114 148 F CA -0.875 57.064 58.000 -0.102 0.000 0.987 148 F CB 1.300 40.285 39.000 -0.024 0.000 1.130 148 F HN -0.206 nan 8.300 nan 0.000 0.458 149 F N 2.743 122.790 119.950 0.162 0.000 2.547 149 F HA 0.530 5.061 4.527 0.007 0.000 0.316 149 F C -2.234 173.606 175.800 0.066 0.000 1.121 149 F CA -2.472 55.574 58.000 0.077 0.000 0.911 149 F CB 1.689 40.697 39.000 0.014 0.000 1.179 149 F HN 0.223 nan 8.300 nan 0.000 0.443 150 P HA 0.318 nan 4.420 nan 0.000 0.276 150 P C -0.512 176.873 177.300 0.142 0.000 1.230 150 P CA -0.497 62.697 63.100 0.158 0.000 0.776 150 P CB 0.742 32.513 31.700 0.118 0.000 0.888 151 R N 1.503 122.059 120.500 0.093 0.000 2.811 151 R HA 0.258 4.602 4.340 0.007 0.000 0.265 151 R C 0.646 177.003 176.300 0.095 0.000 1.026 151 R CA 0.387 56.524 56.100 0.062 0.000 1.142 151 R CB 0.062 30.377 30.300 0.024 0.000 1.027 151 R HN 0.623 nan 8.270 nan 0.000 0.465 152 H N 1.307 120.352 119.070 -0.042 0.000 3.129 152 H HA 0.121 4.681 4.556 0.007 0.000 0.342 152 H C -2.191 173.104 175.328 -0.054 0.000 1.092 152 H CA -1.830 54.192 56.048 -0.042 0.000 1.310 152 H CB 2.140 31.872 29.762 -0.049 0.000 1.932 152 H HN 0.321 nan 8.280 nan 0.000 0.507 153 P HA -0.135 nan 4.420 nan 0.000 0.217 153 P C 1.140 178.468 177.300 0.047 0.000 1.162 153 P CA 2.239 65.320 63.100 -0.033 0.000 0.901 153 P CB -0.060 31.586 31.700 -0.091 0.000 0.793 154 G N -1.824 107.060 108.800 0.139 0.000 3.314 154 G HA2 0.234 4.198 3.960 0.007 0.000 0.238 154 G HA3 0.234 4.198 3.960 0.007 0.000 0.238 154 G C 0.152 175.054 174.900 0.003 0.000 1.184 154 G CA -0.020 45.118 45.100 0.064 0.000 0.806 154 G HN 0.127 nan 8.290 nan 0.000 0.536 155 I N 0.435 120.992 120.570 -0.022 0.000 2.509 155 I HA 0.351 4.525 4.170 0.007 0.000 0.293 155 I C -0.572 175.400 176.117 -0.243 0.000 1.020 155 I CA -1.398 59.807 61.300 -0.159 0.000 1.088 155 I CB 1.913 39.806 38.000 -0.177 0.000 1.267 155 I HN 0.118 nan 8.210 nan 0.000 0.430 156 E N 6.044 125.969 120.200 -0.459 0.000 2.197 156 E HA 0.571 4.925 4.350 0.007 0.000 0.281 156 E C -1.322 174.896 176.600 -0.637 0.000 0.995 156 E CA -0.477 55.600 56.400 -0.537 0.000 0.808 156 E CB 1.373 30.658 29.700 -0.691 0.000 1.093 156 E HN 0.469 nan 8.360 nan 0.000 0.394 157 I N 4.659 125.008 120.570 -0.369 0.000 2.339 157 I HA 0.259 4.433 4.170 0.007 0.000 0.290 157 I C -0.964 175.054 176.117 -0.165 0.000 0.994 157 I CA -0.911 60.223 61.300 -0.276 0.000 1.191 157 I CB 1.749 39.678 38.000 -0.117 0.000 1.343 157 I HN 0.340 nan 8.210 nan 0.000 0.458 158 V N 6.048 125.891 119.914 -0.119 0.000 2.409 158 V HA 0.287 4.411 4.120 0.007 0.000 0.291 158 V C 0.059 176.167 176.094 0.023 0.000 1.020 158 V CA -0.794 61.496 62.300 -0.016 0.000 0.848 158 V CB 1.693 33.555 31.823 0.064 0.000 0.990 158 V HN 0.631 nan 8.190 nan 0.000 0.430 159 N N 4.531 123.246 118.700 0.026 0.000 2.402 159 N HA 0.289 5.033 4.740 0.007 0.000 0.252 159 N C 0.737 176.271 175.510 0.039 0.000 1.118 159 N CA 0.146 53.217 53.050 0.034 0.000 0.945 159 N CB 0.992 39.493 38.487 0.022 0.000 1.147 159 N HN 0.641 nan 8.380 nan 0.000 0.495 160 I N 1.661 122.269 120.570 0.064 0.000 2.188 160 I HA 0.007 4.181 4.170 0.007 0.000 0.237 160 I C 1.087 177.228 176.117 0.041 0.000 1.073 160 I CA 0.648 61.984 61.300 0.060 0.000 1.359 160 I CB -0.031 38.038 38.000 0.116 0.000 1.083 160 I HN 0.519 nan 8.210 nan 0.000 0.412 161 A N -0.832 122.018 122.820 0.050 0.000 2.567 161 A HA 0.689 5.013 4.320 0.007 0.000 0.289 161 A C -1.452 176.153 177.584 0.035 0.000 1.177 161 A CA -0.593 51.466 52.037 0.037 0.000 0.694 161 A CB 1.468 20.490 19.000 0.037 0.000 1.292 161 A HN 0.068 nan 8.150 nan 0.000 0.425 162 Q N 0.466 120.286 119.800 0.033 0.000 2.377 162 Q HA 0.545 4.889 4.340 0.007 0.000 0.271 162 Q C -1.331 174.696 176.000 0.045 0.000 1.077 162 Q CA -0.319 55.505 55.803 0.035 0.000 0.820 162 Q CB 2.199 30.957 28.738 0.033 0.000 1.347 162 Q HN 0.755 nan 8.270 nan 0.000 0.444 163 E N 0.950 121.184 120.200 0.058 0.000 2.222 163 E HA 0.297 4.651 4.350 0.007 0.000 0.267 163 E C -1.071 175.584 176.600 0.091 0.000 0.884 163 E CA -0.750 55.695 56.400 0.075 0.000 0.764 163 E CB 1.582 31.327 29.700 0.074 0.000 1.169 163 E HN 0.350 nan 8.360 nan 0.000 0.413 164 D N 1.392 121.850 120.400 0.098 0.000 2.362 164 D HA 0.172 4.816 4.640 0.007 0.000 0.238 164 D C -0.300 176.068 176.300 0.112 0.000 1.212 164 D CA 0.303 54.337 54.000 0.056 0.000 0.902 164 D CB 0.633 41.432 40.800 -0.001 0.000 1.180 164 D HN 0.198 nan 8.370 nan 0.000 0.445 165 L N 0.870 122.093 121.223 0.000 0.000 2.330 165 L HA 0.457 4.801 4.340 0.007 0.000 0.271 165 L C -0.954 175.850 176.870 -0.110 0.000 1.013 165 L CA -0.865 54.029 54.840 0.089 0.000 0.816 165 L CB 0.978 43.091 42.059 0.089 0.000 1.287 165 L HN 0.312 nan 8.230 nan 0.000 0.435 166 Y N 1.240 121.571 120.300 0.052 0.000 2.477 166 Y HA 0.382 4.936 4.550 0.007 0.000 0.347 166 Y C -0.266 175.709 175.900 0.126 0.000 0.981 166 Y CA -0.798 57.340 58.100 0.063 0.000 1.033 166 Y CB 2.119 40.572 38.460 -0.012 0.000 1.245 166 Y HN 0.311 nan 8.280 nan 0.000 0.455 167 L N 3.225 124.581 121.223 0.223 0.000 2.416 167 L HA 0.686 5.030 4.340 0.007 0.000 0.272 167 L C -0.240 176.802 176.870 0.286 0.000 1.161 167 L CA 0.061 54.993 54.840 0.153 0.000 0.845 167 L CB 0.200 42.231 42.059 -0.045 0.000 1.119 167 L HN 0.701 nan 8.230 nan 0.000 0.464 168 A N 5.991 128.947 122.820 0.226 0.000 2.303 168 A HA 0.731 5.055 4.320 0.007 0.000 0.320 168 A C -0.860 176.733 177.584 0.014 0.000 1.192 168 A CA -0.084 52.041 52.037 0.146 0.000 0.821 168 A CB 1.087 20.209 19.000 0.204 0.000 1.188 168 A HN 1.111 nan 8.150 nan 0.000 0.492 169 V N 0.158 120.042 119.914 -0.050 0.000 3.078 169 V HA 0.539 4.663 4.120 0.007 0.000 0.311 169 V C 0.126 176.211 176.094 -0.015 0.000 1.138 169 V CA -0.974 61.336 62.300 0.017 0.000 1.007 169 V CB 1.373 33.263 31.823 0.111 0.000 1.045 169 V HN 0.977 nan 8.190 nan 0.000 0.432 170 H N 2.256 121.309 119.070 -0.030 0.000 2.948 170 H HA 0.117 4.677 4.556 0.007 0.000 0.351 170 H C 1.544 176.860 175.328 -0.020 0.000 1.079 170 H CA 1.193 57.221 56.048 -0.033 0.000 1.407 170 H CB 1.259 31.014 29.762 -0.011 0.000 1.373 170 H HN 0.909 nan 8.280 nan 0.000 0.605 171 R N 1.436 121.592 120.500 -0.573 0.000 2.127 171 R HA -0.158 4.186 4.340 0.007 0.000 0.238 171 R C 2.057 178.331 176.300 -0.044 0.000 1.134 171 R CA 1.720 57.658 56.100 -0.269 0.000 0.975 171 R CB -0.515 29.605 30.300 -0.300 0.000 0.865 171 R HN 0.544 nan 8.270 nan 0.000 0.447 172 S N 0.687 116.477 115.700 0.150 0.000 2.400 172 S HA -0.129 4.345 4.470 0.007 0.000 0.232 172 S C 1.557 176.231 174.600 0.123 0.000 1.025 172 S CA 0.859 59.175 58.200 0.193 0.000 0.993 172 S CB -0.109 63.263 63.200 0.287 0.000 0.808 172 S HN 0.397 nan 8.310 nan 0.000 0.478 173 Q N 1.415 121.301 119.800 0.143 0.000 2.246 173 Q HA 0.228 4.572 4.340 0.007 0.000 0.202 173 Q C 2.035 178.108 176.000 0.121 0.000 0.883 173 Q CA 0.638 56.514 55.803 0.122 0.000 0.952 173 Q CB 0.079 28.928 28.738 0.186 0.000 1.078 173 Q HN 0.833 nan 8.270 nan 0.000 0.493 174 S N 0.049 115.801 115.700 0.087 0.000 2.353 174 S HA -0.159 4.315 4.470 0.007 0.000 0.222 174 S C 2.079 176.730 174.600 0.085 0.000 1.035 174 S CA 1.357 59.614 58.200 0.096 0.000 1.025 174 S CB -0.958 62.271 63.200 0.048 0.000 0.902 174 S HN 0.435 nan 8.310 nan 0.000 0.440 175 G N 1.820 110.639 108.800 0.030 0.000 2.507 175 G HA2 -0.297 3.668 3.960 0.007 0.000 0.221 175 G HA3 -0.297 3.668 3.960 0.007 0.000 0.221 175 G C 1.418 176.280 174.900 -0.063 0.000 1.119 175 G CA 1.183 46.281 45.100 -0.003 0.000 0.751 175 G HN 0.605 nan 8.290 nan 0.000 0.574 176 K N -0.803 119.502 120.400 -0.159 0.000 2.211 176 K HA -0.029 4.295 4.320 0.007 0.000 0.204 176 K C 1.317 177.498 176.600 -0.698 0.000 1.047 176 K CA 1.172 57.163 56.287 -0.493 0.000 0.935 176 K CB -0.129 31.922 32.500 -0.749 0.000 0.728 176 K HN 0.488 nan 8.250 nan 0.000 0.452 177 F N -1.301 118.673 119.950 0.041 0.000 2.767 177 F HA 0.287 4.818 4.527 0.007 0.000 0.323 177 F C 1.056 176.883 175.800 0.044 0.000 1.091 177 F CA 0.004 58.031 58.000 0.044 0.000 1.192 177 F CB 0.928 39.962 39.000 0.057 0.000 1.056 177 F HN 0.121 nan 8.300 nan 0.000 0.571 178 G N 1.232 110.138 108.800 0.176 0.000 2.562 178 G HA2 -0.259 3.705 3.960 0.007 0.000 0.250 178 G HA3 -0.259 3.705 3.960 0.007 0.000 0.250 178 G C 0.700 175.693 174.900 0.155 0.000 1.269 178 G CA 0.006 45.185 45.100 0.130 0.000 0.919 178 G HN 0.064 nan 8.290 nan 0.000 0.574 179 K N 0.741 121.216 120.400 0.124 0.000 2.354 179 K HA 0.251 4.575 4.320 0.007 0.000 0.194 179 K C 1.172 177.840 176.600 0.114 0.000 1.038 179 K CA 1.491 57.859 56.287 0.135 0.000 1.052 179 K CB 0.431 33.002 32.500 0.117 0.000 0.861 179 K HN 1.110 nan 8.250 nan 0.000 0.535 180 T N -1.109 113.498 114.554 0.087 0.000 2.909 180 T HA 0.626 4.980 4.350 0.007 0.000 0.299 180 T C -0.068 174.668 174.700 0.060 0.000 1.073 180 T CA -1.017 61.110 62.100 0.046 0.000 0.999 180 T CB 1.760 70.640 68.868 0.021 0.000 1.098 180 T HN 0.221 nan 8.240 nan 0.000 0.477 181 C N 0.604 119.920 119.300 0.027 0.000 3.285 181 C HA 0.840 5.304 4.460 0.007 0.000 0.325 181 C C -1.099 173.884 174.990 -0.012 0.000 1.304 181 C CA -1.093 57.951 59.018 0.043 0.000 1.319 181 C CB 0.854 28.641 27.740 0.078 0.000 1.640 181 C HN 1.174 nan 8.230 nan 0.000 0.477 182 K N 0.855 121.254 120.400 -0.002 0.000 2.185 182 K HA 0.535 4.859 4.320 0.007 0.000 0.240 182 K C 0.763 177.328 176.600 -0.060 0.000 0.983 182 K CA -0.742 55.519 56.287 -0.043 0.000 0.873 182 K CB 1.587 34.071 32.500 -0.027 0.000 1.118 182 K HN 0.688 nan 8.250 nan 0.000 0.441 183 L N 1.125 122.263 121.223 -0.142 0.000 2.079 183 L HA -0.230 4.114 4.340 0.007 0.000 0.210 183 L C 2.307 179.184 176.870 0.011 0.000 1.081 183 L CA 1.473 56.174 54.840 -0.231 0.000 0.752 183 L CB -0.481 41.272 42.059 -0.510 0.000 0.896 183 L HN 0.827 nan 8.230 nan 0.000 0.433 184 A N -0.220 122.612 122.820 0.020 0.000 1.972 184 A HA -0.206 4.118 4.320 0.007 0.000 0.219 184 A C 1.773 179.421 177.584 0.106 0.000 1.169 184 A CA 1.709 53.792 52.037 0.076 0.000 0.635 184 A CB -0.429 18.595 19.000 0.039 0.000 0.810 184 A HN 0.379 nan 8.150 nan 0.000 0.446 185 D N -0.086 120.376 120.400 0.103 0.000 2.351 185 D HA -0.054 4.590 4.640 0.007 0.000 0.216 185 D C 1.166 177.593 176.300 0.212 0.000 0.968 185 D CA 0.787 54.883 54.000 0.160 0.000 0.899 185 D CB -0.122 40.793 40.800 0.190 0.000 0.907 185 D HN 0.510 nan 8.370 nan 0.000 0.514 186 L N 0.490 121.820 121.223 0.179 0.000 2.769 186 L HA 0.244 4.588 4.340 0.007 0.000 0.240 186 L C 2.076 179.045 176.870 0.165 0.000 1.163 186 L CA -0.229 54.711 54.840 0.166 0.000 0.962 186 L CB 0.116 42.279 42.059 0.174 0.000 1.258 186 L HN -0.072 nan 8.230 nan 0.000 0.513 187 R N 1.058 121.652 120.500 0.157 0.000 2.193 187 R HA -0.043 4.301 4.340 0.007 0.000 0.229 187 R C 1.586 177.904 176.300 0.031 0.000 1.110 187 R CA 1.344 57.495 56.100 0.085 0.000 0.988 187 R CB -0.238 30.114 30.300 0.086 0.000 0.871 187 R HN 0.231 nan 8.270 nan 0.000 0.458 188 A N 1.098 123.957 122.820 0.066 0.000 2.390 188 A HA 0.291 4.615 4.320 0.007 0.000 0.232 188 A C 0.393 178.010 177.584 0.054 0.000 1.233 188 A CA -0.399 51.669 52.037 0.050 0.000 0.907 188 A CB 0.686 19.726 19.000 0.067 0.000 0.967 188 A HN 0.083 nan 8.150 nan 0.000 0.512 189 V N 2.524 122.474 119.914 0.060 0.000 2.455 189 V HA 0.093 4.217 4.120 0.007 0.000 0.273 189 V C -0.104 175.984 176.094 -0.010 0.000 1.045 189 V CA -0.517 61.814 62.300 0.053 0.000 0.976 189 V CB 0.799 32.639 31.823 0.028 0.000 0.993 189 V HN 0.378 nan 8.190 nan 0.000 0.475 190 E N 5.611 125.813 120.200 0.002 0.000 2.220 190 E HA 0.241 4.595 4.350 0.007 0.000 0.272 190 E C -0.563 176.026 176.600 -0.019 0.000 1.099 190 E CA 0.081 56.469 56.400 -0.019 0.000 0.907 190 E CB 0.931 30.629 29.700 -0.004 0.000 1.022 190 E HN 0.490 nan 8.360 nan 0.000 0.428 191 L N 2.340 123.536 121.223 -0.046 0.000 2.309 191 L HA 0.310 4.654 4.340 0.007 0.000 0.282 191 L C 0.461 177.330 176.870 -0.002 0.000 1.036 191 L CA -0.488 54.337 54.840 -0.026 0.000 0.806 191 L CB 1.557 43.575 42.059 -0.067 0.000 1.220 191 L HN 0.237 nan 8.230 nan 0.000 0.429 192 T N 4.434 119.015 114.554 0.045 0.000 2.801 192 T HA 0.534 4.888 4.350 0.007 0.000 0.306 192 T C 0.028 174.820 174.700 0.153 0.000 1.020 192 T CA -0.325 61.823 62.100 0.080 0.000 0.948 192 T CB 0.395 69.313 68.868 0.083 0.000 0.962 192 T HN 0.264 nan 8.240 nan 0.000 0.465 193 L N 3.567 124.859 121.223 0.115 0.000 2.347 193 L HA 0.862 5.206 4.340 0.007 0.000 0.268 193 L C -0.529 176.476 176.870 0.225 0.000 1.019 193 L CA -1.246 53.638 54.840 0.072 0.000 0.806 193 L CB 1.376 43.381 42.059 -0.090 0.000 1.339 193 L HN 0.668 nan 8.230 nan 0.000 0.463 194 F N -1.798 118.247 119.950 0.159 0.000 2.770 194 F HA 0.684 5.214 4.527 0.006 0.000 0.313 194 F C -3.076 172.874 175.800 0.249 0.000 1.154 194 F CA -1.762 56.334 58.000 0.160 0.000 0.923 194 F CB 0.446 39.519 39.000 0.122 0.000 1.301 194 F HN 0.124 nan 8.300 nan 0.000 0.449 195 P HA 0.444 nan 4.420 nan 0.000 0.332 195 P C -1.207 176.245 177.300 0.253 0.000 1.298 195 P CA -0.463 62.867 63.100 0.383 0.000 0.755 195 P CB 1.341 33.276 31.700 0.392 0.000 1.465 196 R N -1.756 118.879 120.500 0.226 0.000 2.474 196 R HA 0.495 4.839 4.340 0.007 0.000 0.295 196 R C 0.944 177.342 176.300 0.162 0.000 0.980 196 R CA 0.426 56.620 56.100 0.157 0.000 0.934 196 R CB 0.701 31.073 30.300 0.121 0.000 1.101 196 R HN 0.873 nan 8.270 nan 0.000 0.469 197 G N 1.534 110.396 108.800 0.103 0.000 2.579 197 G HA2 -0.301 3.664 3.960 0.007 0.000 0.222 197 G HA3 -0.301 3.664 3.960 0.007 0.000 0.222 197 G C 0.658 175.578 174.900 0.034 0.000 1.201 197 G CA -0.075 45.066 45.100 0.068 0.000 0.710 197 G HN 0.779 nan 8.290 nan 0.000 0.516 198 G N 1.697 110.518 108.800 0.035 0.000 3.353 198 G HA2 0.452 4.416 3.960 0.007 0.000 0.247 198 G HA3 0.452 4.416 3.960 0.007 0.000 0.247 198 G C 0.556 175.444 174.900 -0.019 0.000 1.025 198 G CA 0.040 45.099 45.100 -0.068 0.000 1.863 198 G HN 0.625 nan 8.290 nan 0.000 0.635 199 R N 1.268 121.764 120.500 -0.006 0.000 2.491 199 R HA 0.248 4.592 4.340 0.007 0.000 0.283 199 R C -1.985 174.298 176.300 -0.029 0.000 1.072 199 R CA -1.026 55.064 56.100 -0.016 0.000 1.048 199 R CB 0.569 30.858 30.300 -0.017 0.000 0.983 199 R HN 0.223 nan 8.270 nan 0.000 0.450 200 P HA 0.088 nan 4.420 nan 0.000 0.286 200 P C -0.772 176.463 177.300 -0.107 0.000 1.269 200 P CA -0.360 62.669 63.100 -0.117 0.000 0.787 200 P CB 1.519 33.101 31.700 -0.198 0.000 0.920 201 S N 1.798 117.457 115.700 -0.068 0.000 2.795 201 S HA 0.363 4.837 4.470 0.007 0.000 0.308 201 S C 0.903 175.545 174.600 0.070 0.000 1.098 201 S CA -0.621 57.643 58.200 0.107 0.000 0.934 201 S CB 0.205 63.522 63.200 0.194 0.000 1.300 201 S HN 0.289 nan 8.310 nan 0.000 0.566 202 F N 1.710 121.725 119.950 0.107 0.000 2.126 202 F HA 0.028 4.559 4.527 0.006 0.000 0.299 202 F C 2.508 178.238 175.800 -0.118 0.000 1.096 202 F CA 1.751 59.779 58.000 0.046 0.000 1.255 202 F CB -1.086 37.914 39.000 0.000 0.000 0.997 202 F HN 0.697 nan 8.300 nan 0.000 0.479 203 A N 0.180 122.857 122.820 -0.238 0.000 1.892 203 A HA -0.247 4.077 4.320 0.007 0.000 0.218 203 A C 2.097 179.513 177.584 -0.280 0.000 1.188 203 A CA 2.151 53.999 52.037 -0.315 0.000 0.631 203 A CB -1.139 17.781 19.000 -0.133 0.000 0.822 203 A HN 0.500 nan 8.150 nan 0.000 0.447 204 D N -0.974 119.295 120.400 -0.218 0.000 2.144 204 D HA -0.142 4.502 4.640 0.007 0.000 0.199 204 D C 1.924 178.067 176.300 -0.262 0.000 0.984 204 D CA 1.669 55.541 54.000 -0.213 0.000 0.834 204 D CB -0.171 40.506 40.800 -0.206 0.000 0.955 204 D HN 0.610 nan 8.370 nan 0.000 0.465 205 E N 0.903 120.889 120.200 -0.356 0.000 2.072 205 E HA -0.105 4.249 4.350 0.007 0.000 0.191 205 E C 2.107 178.562 176.600 -0.241 0.000 0.985 205 E CA 0.559 56.772 56.400 -0.312 0.000 0.801 205 E CB -0.185 29.359 29.700 -0.259 0.000 0.750 205 E HN -0.018 nan 8.360 nan 0.000 0.452 206 V N 0.797 120.484 119.914 -0.378 0.000 2.295 206 V HA -0.264 3.860 4.120 0.007 0.000 0.246 206 V C 2.420 178.517 176.094 0.004 0.000 1.049 206 V CA 1.973 64.113 62.300 -0.266 0.000 1.024 206 V CB -0.479 31.093 31.823 -0.418 0.000 0.648 206 V HN 0.317 nan 8.190 nan 0.000 0.447 207 I N 0.696 121.235 120.570 -0.051 0.000 2.226 207 I HA -0.182 3.992 4.170 0.007 0.000 0.245 207 I C 2.594 178.740 176.117 0.049 0.000 1.100 207 I CA 1.728 63.039 61.300 0.019 0.000 1.374 207 I CB -0.927 37.031 38.000 -0.070 0.000 1.057 207 I HN 0.412 nan 8.210 nan 0.000 0.413 208 G N 0.939 109.722 108.800 -0.029 0.000 2.422 208 G HA2 -0.194 3.770 3.960 0.007 0.000 0.218 208 G HA3 -0.194 3.770 3.960 0.007 0.000 0.218 208 G C 1.711 176.625 174.900 0.023 0.000 1.146 208 G CA 0.532 45.617 45.100 -0.024 0.000 0.769 208 G HN 0.271 nan 8.290 nan 0.000 0.547 209 L N -0.940 120.283 121.223 0.001 0.000 2.056 209 L HA 0.028 4.372 4.340 0.007 0.000 0.207 209 L C 2.680 179.539 176.870 -0.018 0.000 1.078 209 L CA 0.733 55.563 54.840 -0.015 0.000 0.749 209 L CB -0.425 41.571 42.059 -0.105 0.000 0.901 209 L HN 0.141 nan 8.230 nan 0.000 0.433 210 F N 0.564 120.497 119.950 -0.028 0.000 2.095 210 F HA -0.269 4.262 4.527 0.007 0.000 0.298 210 F C 2.582 178.378 175.800 -0.006 0.000 1.104 210 F CA 1.622 59.607 58.000 -0.026 0.000 1.232 210 F CB -0.258 38.715 39.000 -0.046 0.000 0.987 210 F HN -0.084 nan 8.300 nan 0.000 0.475 211 K N -1.114 119.399 120.400 0.188 0.000 2.057 211 K HA -0.256 4.068 4.320 0.007 0.000 0.207 211 K C 1.951 178.622 176.600 0.119 0.000 1.049 211 K CA 1.718 58.075 56.287 0.117 0.000 0.931 211 K CB -0.492 32.052 32.500 0.074 0.000 0.714 211 K HN 0.215 nan 8.250 nan 0.000 0.440 212 H N 0.642 119.715 119.070 0.005 0.000 2.387 212 H HA -0.044 4.516 4.556 0.007 0.000 0.299 212 H C 1.449 176.770 175.328 -0.012 0.000 1.099 212 H CA 1.653 57.695 56.048 -0.010 0.000 1.315 212 H CB -0.108 29.640 29.762 -0.023 0.000 1.380 212 H HN 0.225 nan 8.280 nan 0.000 0.513 213 A N -0.913 121.883 122.820 -0.041 0.000 2.238 213 A HA 0.303 4.627 4.320 0.007 0.000 0.208 213 A C 1.886 179.446 177.584 -0.039 0.000 1.177 213 A CA 0.878 52.857 52.037 -0.098 0.000 0.804 213 A CB -0.751 18.195 19.000 -0.089 0.000 0.823 213 A HN 0.757 nan 8.150 nan 0.000 0.482 214 G N -1.152 107.649 108.800 0.002 0.000 2.137 214 G HA2 -0.207 3.757 3.960 0.007 0.000 0.237 214 G HA3 -0.207 3.757 3.960 0.007 0.000 0.237 214 G C -0.083 174.845 174.900 0.047 0.000 1.002 214 G CA 0.348 45.458 45.100 0.017 0.000 0.702 214 G HN 0.513 nan 8.290 nan 0.000 0.515 215 I N 0.339 120.967 120.570 0.096 0.000 2.509 215 I HA 0.428 4.602 4.170 0.007 0.000 0.293 215 I C -0.434 175.752 176.117 0.115 0.000 1.020 215 I CA -1.067 60.310 61.300 0.129 0.000 1.088 215 I CB 1.814 39.961 38.000 0.245 0.000 1.267 215 I HN -0.138 nan 8.210 nan 0.000 0.430 216 E N 7.007 127.223 120.200 0.026 0.000 2.130 216 E HA 0.303 4.657 4.350 0.007 0.000 0.284 216 E C -2.281 174.221 176.600 -0.164 0.000 1.018 216 E CA -1.828 54.547 56.400 -0.041 0.000 0.817 216 E CB 0.673 30.350 29.700 -0.039 0.000 1.078 216 E HN 0.288 nan 8.360 nan 0.000 0.396 217 P HA 0.141 nan 4.420 nan 0.000 0.271 217 P C -0.312 176.767 177.300 -0.367 0.000 1.218 217 P CA -0.263 62.427 63.100 -0.682 0.000 0.780 217 P CB 0.938 32.054 31.700 -0.972 0.000 0.901 218 R N 2.367 122.674 120.500 -0.321 0.000 2.210 218 R HA 0.343 4.687 4.340 0.007 0.000 0.338 218 R C -0.218 175.979 176.300 -0.172 0.000 1.062 218 R CA -0.565 55.426 56.100 -0.183 0.000 0.902 218 R CB 0.289 30.516 30.300 -0.121 0.000 1.050 218 R HN 0.421 nan 8.270 nan 0.000 0.461 219 I N 3.359 123.849 120.570 -0.132 0.000 2.330 219 I HA 0.151 4.325 4.170 0.007 0.000 0.286 219 I C 1.208 177.291 176.117 -0.058 0.000 1.025 219 I CA -0.223 61.017 61.300 -0.100 0.000 1.197 219 I CB 0.733 38.674 38.000 -0.098 0.000 1.358 219 I HN 0.682 nan 8.210 nan 0.000 0.467 220 A N 7.995 130.791 122.820 -0.040 0.000 1.897 220 A HA 0.018 4.342 4.320 0.007 0.000 0.215 220 A C 0.966 178.544 177.584 -0.010 0.000 1.181 220 A CA 1.083 53.108 52.037 -0.020 0.000 0.620 220 A CB 0.216 19.210 19.000 -0.010 0.000 0.821 220 A HN 0.790 nan 8.150 nan 0.000 0.443 221 R N -3.275 117.224 120.500 -0.002 0.000 2.728 221 R HA 0.571 4.915 4.340 0.007 0.000 0.274 221 R C -2.085 174.232 176.300 0.028 0.000 1.032 221 R CA -0.858 55.249 56.100 0.012 0.000 0.866 221 R CB 1.130 31.442 30.300 0.021 0.000 1.263 221 R HN -0.066 nan 8.270 nan 0.000 0.475 222 V N 1.795 121.732 119.914 0.039 0.000 2.409 222 V HA 0.482 4.606 4.120 0.007 0.000 0.291 222 V C 0.419 176.568 176.094 0.091 0.000 1.020 222 V CA -0.687 61.654 62.300 0.068 0.000 0.848 222 V CB 1.263 33.116 31.823 0.050 0.000 0.990 222 V HN 0.640 nan 8.190 nan 0.000 0.430 223 V N 2.161 122.157 119.914 0.137 0.000 3.211 223 V HA 0.562 4.686 4.120 0.007 0.000 0.319 223 V C 1.256 177.438 176.094 0.148 0.000 1.096 223 V CA -0.155 62.215 62.300 0.117 0.000 1.029 223 V CB 1.642 33.518 31.823 0.089 0.000 1.137 223 V HN 0.904 nan 8.190 nan 0.000 0.453 224 E N 0.574 120.833 120.200 0.099 0.000 2.208 224 E HA 0.004 4.358 4.350 0.007 0.000 0.193 224 E C 0.022 176.695 176.600 0.122 0.000 0.988 224 E CA 1.086 57.551 56.400 0.109 0.000 0.828 224 E CB -0.121 29.620 29.700 0.068 0.000 0.763 224 E HN 0.985 nan 8.360 nan 0.000 0.478 225 D N -1.803 118.630 120.400 0.054 0.000 2.713 225 D HA 0.269 4.913 4.640 0.007 0.000 0.306 225 D C 0.363 176.433 176.300 -0.384 0.000 1.299 225 D CA -0.159 53.816 54.000 -0.043 0.000 0.823 225 D CB 0.467 41.219 40.800 -0.078 0.000 1.353 225 D HN -0.062 nan 8.370 nan 0.000 0.447 226 A N -0.295 122.056 122.820 -0.782 0.000 1.972 226 A HA -0.089 4.235 4.320 0.007 0.000 0.219 226 A C 1.884 179.097 177.584 -0.620 0.000 1.169 226 A CA 2.422 53.694 52.037 -1.274 0.000 0.635 226 A CB -1.231 17.177 19.000 -0.985 0.000 0.810 226 A HN 0.612 nan 8.150 nan 0.000 0.446 227 T N 0.300 114.667 114.554 -0.312 0.000 2.684 227 T HA -0.089 4.265 4.350 0.007 0.000 0.267 227 T C 2.255 176.840 174.700 -0.192 0.000 1.036 227 T CA 1.802 63.791 62.100 -0.185 0.000 1.148 227 T CB -0.494 68.334 68.868 -0.067 0.000 0.863 227 T HN 0.628 nan 8.240 nan 0.000 0.436 228 A N 1.422 124.145 122.820 -0.161 0.000 1.883 228 A HA 0.091 4.415 4.320 0.007 0.000 0.217 228 A C 2.648 180.161 177.584 -0.119 0.000 1.186 228 A CA 2.020 53.994 52.037 -0.104 0.000 0.624 228 A CB -1.174 17.794 19.000 -0.053 0.000 0.822 228 A HN 0.521 nan 8.150 nan 0.000 0.444 229 A N -0.426 122.291 122.820 -0.171 0.000 1.902 229 A HA -0.034 4.290 4.320 0.007 0.000 0.217 229 A C 2.197 179.685 177.584 -0.161 0.000 1.181 229 A CA 1.534 53.504 52.037 -0.112 0.000 0.623 229 A CB -0.594 18.370 19.000 -0.060 0.000 0.818 229 A HN 0.473 nan 8.150 nan 0.000 0.443 230 L N -0.851 120.193 121.223 -0.299 0.000 2.027 230 L HA -0.168 4.176 4.340 0.007 0.000 0.206 230 L C 3.121 179.841 176.870 -0.250 0.000 1.074 230 L CA 1.042 55.654 54.840 -0.379 0.000 0.745 230 L CB -0.553 41.087 42.059 -0.698 0.000 0.898 230 L HN 0.427 nan 8.230 nan 0.000 0.433 231 A N 0.140 122.851 122.820 -0.183 0.000 1.908 231 A HA -0.187 4.137 4.320 0.007 0.000 0.218 231 A C 2.253 179.804 177.584 -0.055 0.000 1.181 231 A CA 1.560 53.543 52.037 -0.090 0.000 0.627 231 A CB -0.756 18.207 19.000 -0.061 0.000 0.818 231 A HN 0.360 nan 8.150 nan 0.000 0.445 232 L N -0.493 120.696 121.223 -0.056 0.000 2.046 232 L HA -0.089 4.255 4.340 0.007 0.000 0.208 232 L C 1.583 178.445 176.870 -0.014 0.000 1.077 232 L CA 0.883 55.706 54.840 -0.027 0.000 0.747 232 L CB -0.944 41.104 42.059 -0.018 0.000 0.896 232 L HN 0.273 nan 8.230 nan 0.000 0.432 236 G N -0.927 107.846 108.800 -0.045 0.000 2.141 236 G HA2 0.131 4.095 3.960 0.007 0.000 0.231 236 G HA3 0.131 4.095 3.960 0.007 0.000 0.231 236 G C 0.996 175.812 174.900 -0.140 0.000 0.984 236 G CA 1.123 46.034 45.100 -0.316 0.000 0.660 236 G HN 1.903 nan 8.290 nan 0.000 0.525 237 A N -1.023 121.764 122.820 -0.055 0.000 2.348 237 A HA 0.891 5.215 4.320 0.007 0.000 0.224 237 A C 1.089 178.668 177.584 -0.009 0.000 1.227 237 A CA 1.429 53.446 52.037 -0.033 0.000 0.885 237 A CB 0.142 19.128 19.000 -0.024 0.000 0.933 237 A HN 2.217 nan 8.150 nan 0.000 0.506 238 A N -1.282 121.541 122.820 0.006 0.000 2.610 238 A HA 0.738 5.062 4.320 0.007 0.000 0.291 238 A C -0.593 177.013 177.584 0.037 0.000 1.086 238 A CA -0.296 51.753 52.037 0.021 0.000 0.677 238 A CB 0.727 19.738 19.000 0.019 0.000 1.278 238 A HN 0.302 nan 8.150 nan 0.000 0.414 239 S N -0.345 115.379 115.700 0.041 0.000 2.568 239 S HA 0.913 5.387 4.470 0.007 0.000 0.293 239 S C -0.229 174.409 174.600 0.062 0.000 1.089 239 S CA -0.467 57.760 58.200 0.045 0.000 0.945 239 S CB 1.781 65.002 63.200 0.035 0.000 1.077 239 S HN 1.151 nan 8.310 nan 0.000 0.485 240 S N 0.248 116.002 115.700 0.091 0.000 2.705 240 S HA 0.765 5.239 4.470 0.007 0.000 0.280 240 S C -1.850 172.866 174.600 0.193 0.000 1.174 240 S CA -0.674 57.623 58.200 0.162 0.000 0.823 240 S CB 0.729 64.068 63.200 0.232 0.000 1.162 240 S HN 0.610 nan 8.310 nan 0.000 0.487 241 I N 2.170 122.897 120.570 0.262 0.000 2.533 241 I HA 0.589 4.764 4.170 0.007 0.000 0.290 241 I C -0.908 175.485 176.117 0.460 0.000 1.056 241 I CA -0.838 60.634 61.300 0.288 0.000 1.057 241 I CB 1.898 40.015 38.000 0.196 0.000 1.240 241 I HN 0.515 nan 8.210 nan 0.000 0.423 242 V N 3.745 123.898 119.914 0.400 0.000 3.007 242 V HA 0.716 4.840 4.120 0.007 0.000 0.311 242 V C -2.957 173.253 176.094 0.194 0.000 1.120 242 V CA -2.434 60.041 62.300 0.293 0.000 0.980 242 V CB 1.899 33.805 31.823 0.139 0.000 1.033 242 V HN 0.398 nan 8.190 nan 0.000 0.429 243 P HA 0.402 nan 4.420 nan 0.000 0.274 243 P C 0.796 178.105 177.300 0.015 0.000 1.256 243 P CA 0.342 63.478 63.100 0.061 0.000 0.795 243 P CB 0.903 32.573 31.700 -0.050 0.000 1.038 244 A N 0.678 123.556 122.820 0.096 0.000 1.948 244 A HA -0.200 4.125 4.320 0.007 0.000 0.220 244 A C 2.251 179.738 177.584 -0.160 0.000 1.177 244 A CA 2.239 54.264 52.037 -0.020 0.000 0.636 244 A CB -1.854 17.232 19.000 0.144 0.000 0.815 244 A HN 0.510 nan 8.150 nan 0.000 0.449 245 S N -0.680 114.978 115.700 -0.069 0.000 2.374 245 S HA -0.155 4.319 4.470 0.007 0.000 0.227 245 S C 1.870 176.428 174.600 -0.070 0.000 1.037 245 S CA 1.589 59.769 58.200 -0.034 0.000 1.024 245 S CB -0.414 62.812 63.200 0.044 0.000 0.861 245 S HN 0.397 nan 8.310 nan 0.000 0.456 246 V N 1.378 121.183 119.914 -0.181 0.000 2.453 246 V HA -0.071 4.053 4.120 0.007 0.000 0.247 246 V C 2.431 178.382 176.094 -0.238 0.000 1.048 246 V CA 1.551 63.715 62.300 -0.227 0.000 1.049 246 V CB -0.961 30.642 31.823 -0.367 0.000 0.672 246 V HN 0.529 nan 8.190 nan 0.000 0.457 247 A N -0.180 122.228 122.820 -0.687 0.000 2.167 247 A HA 0.209 4.533 4.320 0.007 0.000 0.214 247 A C 2.216 179.418 177.584 -0.636 0.000 1.151 247 A CA 1.179 52.433 52.037 -1.304 0.000 0.735 247 A CB -0.411 17.396 19.000 -1.989 0.000 0.802 247 A HN 0.521 nan 8.150 nan 0.000 0.467 248 A N -0.507 122.097 122.820 -0.360 0.000 2.168 248 A HA 0.301 4.625 4.320 0.007 0.000 0.215 248 A C 0.784 178.283 177.584 -0.141 0.000 1.152 248 A CA 0.310 52.227 52.037 -0.199 0.000 0.716 248 A CB -0.333 18.588 19.000 -0.131 0.000 0.794 248 A HN 0.450 nan 8.150 nan 0.000 0.465 249 I N -0.430 120.058 120.570 -0.137 0.000 2.392 249 I HA 0.273 4.447 4.170 0.007 0.000 0.295 249 I C 0.546 176.524 176.117 -0.232 0.000 0.985 249 I CA -0.598 60.527 61.300 -0.291 0.000 1.221 249 I CB 1.539 39.211 38.000 -0.546 0.000 1.366 249 I HN 0.093 nan 8.210 nan 0.000 0.467 250 R N 5.962 126.312 120.500 -0.251 0.000 2.205 250 R HA 0.259 4.603 4.340 0.007 0.000 0.342 250 R C -1.729 174.472 176.300 -0.165 0.000 1.058 250 R CA -0.451 55.602 56.100 -0.080 0.000 0.904 250 R CB 0.429 30.701 30.300 -0.048 0.000 1.089 250 R HN 0.459 nan 8.270 nan 0.000 0.471 251 W N 6.417 127.741 121.300 0.040 0.000 2.361 251 W HA 0.360 5.024 4.660 0.007 0.000 0.309 251 W C -1.891 174.589 176.519 -0.065 0.000 1.122 251 W CA -2.660 54.679 57.345 -0.010 0.000 1.208 251 W CB 0.697 30.151 29.460 -0.010 0.000 1.246 251 W HN 0.471 nan 8.180 nan 0.000 0.490 252 P HA -0.048 nan 4.420 nan 0.000 0.264 252 P C 0.109 177.413 177.300 0.006 0.000 1.193 252 P CA 0.764 63.895 63.100 0.052 0.000 0.763 252 P CB 0.568 32.298 31.700 0.050 0.000 0.810 253 D N -0.031 120.317 120.400 -0.087 0.000 3.046 253 D HA -0.171 4.473 4.640 0.007 0.000 0.210 253 D C -0.000 176.108 176.300 -0.320 0.000 1.124 253 D CA 1.110 54.960 54.000 -0.250 0.000 0.986 253 D CB -1.473 39.199 40.800 -0.215 0.000 1.118 253 D HN 0.396 nan 8.370 nan 0.000 0.416 254 I N 0.353 120.793 120.570 -0.218 0.000 2.433 254 I HA 0.597 4.771 4.170 0.007 0.000 0.292 254 I C 0.323 176.179 176.117 -0.436 0.000 1.001 254 I CA -0.831 60.266 61.300 -0.340 0.000 1.119 254 I CB 1.955 39.720 38.000 -0.393 0.000 1.289 254 I HN -0.017 nan 8.210 nan 0.000 0.438 255 A N 6.301 128.861 122.820 -0.433 0.000 2.355 255 A HA 0.867 5.192 4.320 0.007 0.000 0.324 255 A C -1.245 176.117 177.584 -0.370 0.000 1.117 255 A CA -0.378 51.466 52.037 -0.323 0.000 0.785 255 A CB 0.947 19.888 19.000 -0.097 0.000 1.254 255 A HN 0.586 nan 8.150 nan 0.000 0.453 256 F N 0.525 120.538 119.950 0.104 0.000 2.522 256 F HA 0.686 5.217 4.527 0.006 0.000 0.324 256 F C 0.567 176.488 175.800 0.201 0.000 1.077 256 F CA -0.487 57.603 58.000 0.151 0.000 0.944 256 F CB 2.546 41.619 39.000 0.122 0.000 1.175 256 F HN 0.709 nan 8.300 nan 0.000 0.468 257 A N 2.895 125.973 122.820 0.429 0.000 2.359 257 A HA 0.626 4.950 4.320 0.007 0.000 0.303 257 A C -0.766 176.929 177.584 0.185 0.000 1.066 257 A CA -0.819 51.381 52.037 0.272 0.000 0.730 257 A CB 1.235 20.336 19.000 0.170 0.000 1.211 257 A HN 0.867 nan 8.150 nan 0.000 0.439 258 R N 2.457 122.971 120.500 0.023 0.000 2.489 258 R HA 0.371 4.715 4.340 0.007 0.000 0.287 258 R C -0.850 175.281 176.300 -0.282 0.000 1.053 258 R CA -0.023 55.782 56.100 -0.491 0.000 1.036 258 R CB 0.134 30.188 30.300 -0.410 0.000 0.966 258 R HN 0.652 nan 8.270 nan 0.000 0.432 259 I N 6.268 126.638 120.570 -0.334 0.000 2.352 259 I HA 0.103 4.277 4.170 0.007 0.000 0.290 259 I C 0.155 176.169 176.117 -0.172 0.000 1.036 259 I CA -0.636 60.550 61.300 -0.190 0.000 1.336 259 I CB 1.334 39.233 38.000 -0.169 0.000 1.407 259 I HN 0.424 nan 8.210 nan 0.000 0.497 260 V N 3.423 123.267 119.914 -0.116 0.000 2.617 260 V HA 1.036 5.160 4.120 0.007 0.000 0.298 260 V C 0.192 176.237 176.094 -0.081 0.000 1.048 260 V CA -0.334 61.912 62.300 -0.089 0.000 0.964 260 V CB 1.155 32.943 31.823 -0.057 0.000 1.004 260 V HN 0.988 nan 8.190 nan 0.000 0.466 261 G N 2.169 110.930 108.800 -0.065 0.000 2.158 261 G HA2 0.323 4.287 3.960 0.007 0.000 0.238 261 G HA3 0.323 4.287 3.960 0.007 0.000 0.238 261 G C 0.050 174.928 174.900 -0.036 0.000 1.723 261 G CA 0.103 45.170 45.100 -0.054 0.000 0.911 261 G HN 1.577 nan 8.290 nan 0.000 0.741 262 T N -0.858 113.684 114.554 -0.020 0.000 2.962 262 T HA -0.097 4.257 4.350 0.007 0.000 0.270 262 T C 1.834 176.538 174.700 0.007 0.000 1.088 262 T CA 1.514 63.610 62.100 -0.006 0.000 1.127 262 T CB -0.097 68.772 68.868 0.000 0.000 0.883 262 T HN 0.687 nan 8.240 nan 0.000 0.493 263 R N 0.919 121.429 120.500 0.017 0.000 2.362 263 R HA 0.311 4.655 4.340 0.007 0.000 0.227 263 R C -0.005 176.309 176.300 0.023 0.000 0.905 263 R CA -0.119 56.003 56.100 0.036 0.000 1.067 263 R CB -0.227 30.124 30.300 0.085 0.000 1.078 263 R HN 0.300 nan 8.270 nan 0.000 0.516 264 V N 2.966 122.876 119.914 -0.006 0.000 2.276 264 V HA 0.214 4.338 4.120 0.007 0.000 0.249 264 V C -0.084 176.009 176.094 -0.001 0.000 1.160 264 V CA 0.318 62.603 62.300 -0.025 0.000 1.042 264 V CB -0.367 31.409 31.823 -0.079 0.000 1.224 264 V HN 0.233 nan 8.190 nan 0.000 0.496 265 K N 2.598 123.021 120.400 0.038 0.000 2.575 265 K HA 0.764 5.088 4.320 0.007 0.000 0.279 265 K C -1.398 175.269 176.600 0.111 0.000 0.969 265 K CA -0.829 55.497 56.287 0.064 0.000 0.868 265 K CB 3.024 35.552 32.500 0.046 0.000 1.457 265 K HN 0.306 nan 8.250 nan 0.000 0.426 266 V N -1.680 118.311 119.914 0.128 0.000 2.876 266 V HA 0.669 4.793 4.120 0.007 0.000 0.312 266 V C -2.840 173.272 176.094 0.030 0.000 1.085 266 V CA -2.533 59.851 62.300 0.140 0.000 0.945 266 V CB 1.784 33.778 31.823 0.285 0.000 1.017 266 V HN 0.577 nan 8.190 nan 0.000 0.428 267 P HA 0.418 nan 4.420 nan 0.000 0.277 267 P C -0.534 176.714 177.300 -0.088 0.000 1.240 267 P CA -0.215 62.824 63.100 -0.101 0.000 0.798 267 P CB 1.484 33.078 31.700 -0.177 0.000 0.979 268 I N 0.990 121.565 120.570 0.009 0.000 2.336 268 I HA 0.324 4.498 4.170 0.007 0.000 0.292 268 I C -0.769 175.423 176.117 0.126 0.000 0.991 268 I CA -0.164 61.189 61.300 0.088 0.000 1.227 268 I CB 0.824 38.910 38.000 0.144 0.000 1.366 268 I HN 0.212 nan 8.210 nan 0.000 0.466 269 S N 6.569 122.374 115.700 0.175 0.000 2.568 269 S HA 0.629 5.103 4.470 0.007 0.000 0.293 269 S C -0.876 173.847 174.600 0.206 0.000 1.089 269 S CA -0.670 57.644 58.200 0.191 0.000 0.945 269 S CB 1.643 64.968 63.200 0.208 0.000 1.077 269 S HN 0.864 nan 8.310 nan 0.000 0.485 270 C N 1.839 121.116 119.300 -0.039 0.000 2.707 270 C HA 0.939 5.403 4.460 0.007 0.000 0.313 270 C C -0.744 174.031 174.990 -0.358 0.000 1.209 270 C CA -1.060 57.704 59.018 -0.423 0.000 1.635 270 C CB -0.397 26.732 27.740 -1.018 0.000 2.206 270 C HN 0.971 nan 8.230 nan 0.000 0.485 271 I N 0.682 120.949 120.570 -0.505 0.000 2.730 271 I HA 1.015 5.189 4.170 0.007 0.000 0.298 271 I C -0.915 175.063 176.117 -0.233 0.000 1.089 271 I CA -0.776 60.180 61.300 -0.573 0.000 1.041 271 I CB 2.046 39.469 38.000 -0.962 0.000 1.235 271 I HN 0.880 nan 8.210 nan 0.000 0.423 272 F N 0.972 120.781 119.950 -0.234 0.000 2.693 272 F HA 0.571 5.102 4.527 0.007 0.000 0.309 272 F C -0.609 175.129 175.800 -0.104 0.000 1.129 272 F CA -1.229 56.688 58.000 -0.139 0.000 0.948 272 F CB 1.181 40.137 39.000 -0.073 0.000 1.315 272 F HN 0.655 nan 8.300 nan 0.000 0.447 273 R N 2.588 123.159 120.500 0.119 0.000 2.458 273 R HA 0.125 4.469 4.340 0.007 0.000 0.303 273 R C 1.111 177.500 176.300 0.148 0.000 1.013 273 R CA 0.207 56.345 56.100 0.063 0.000 1.026 273 R CB 0.852 31.193 30.300 0.068 0.000 0.948 273 R HN 1.004 nan 8.270 nan 0.000 0.417 274 K N 2.516 122.951 120.400 0.059 0.000 2.288 274 K HA -0.065 4.259 4.320 0.007 0.000 0.201 274 K C 0.356 177.014 176.600 0.096 0.000 1.048 274 K CA 0.935 57.284 56.287 0.104 0.000 0.956 274 K CB 0.247 32.762 32.500 0.026 0.000 0.746 274 K HN 0.515 nan 8.250 nan 0.000 0.461 275 E N 1.400 121.640 120.200 0.068 0.000 2.202 275 E HA 0.144 4.498 4.350 0.007 0.000 0.272 275 E C -1.023 175.610 176.600 0.055 0.000 0.951 275 E CA -0.603 55.829 56.400 0.054 0.000 0.813 275 E CB 0.955 30.678 29.700 0.038 0.000 1.151 275 E HN 0.118 nan 8.360 nan 0.000 0.398 276 K N 1.927 122.354 120.400 0.046 0.000 3.150 276 K HA -0.224 4.100 4.320 0.007 0.000 0.267 276 K C -0.680 175.950 176.600 0.050 0.000 1.028 276 K CA 0.438 56.750 56.287 0.043 0.000 0.753 276 K CB -1.099 31.425 32.500 0.039 0.000 1.288 276 K HN 0.581 nan 8.250 nan 0.000 0.473 277 Q N 1.213 121.043 119.800 0.049 0.000 2.286 277 Q HA 0.134 4.478 4.340 0.007 0.000 0.267 277 Q C -1.724 174.287 176.000 0.018 0.000 1.028 277 Q CA -1.477 54.350 55.803 0.040 0.000 0.901 277 Q CB 0.472 29.227 28.738 0.029 0.000 1.183 277 Q HN 0.157 nan 8.270 nan 0.000 0.392 278 P HA 0.085 nan 4.420 nan 0.000 0.274 278 P C -2.226 175.047 177.300 -0.045 0.000 1.246 278 P CA -1.402 61.694 63.100 -0.006 0.000 0.795 278 P CB 0.277 31.983 31.700 0.010 0.000 1.006 279 P HA -0.160 nan 4.420 nan 0.000 0.216 279 P C 1.741 179.020 177.300 -0.036 0.000 1.154 279 P CA 1.247 64.333 63.100 -0.023 0.000 0.865 279 P CB -0.128 31.567 31.700 -0.008 0.000 0.789 280 I N -1.477 119.042 120.570 -0.086 0.000 2.315 280 I HA -0.190 3.984 4.170 0.007 0.000 0.248 280 I C 2.038 178.083 176.117 -0.121 0.000 1.117 280 I CA 0.960 62.214 61.300 -0.077 0.000 1.404 280 I CB -0.219 37.694 38.000 -0.145 0.000 1.071 280 I HN -0.152 nan 8.210 nan 0.000 0.419 281 L N 1.222 122.298 121.223 -0.245 0.000 2.056 281 L HA -0.038 4.306 4.340 0.007 0.000 0.207 281 L C 2.516 179.316 176.870 -0.117 0.000 1.078 281 L CA 2.110 56.832 54.840 -0.197 0.000 0.749 281 L CB -0.970 40.982 42.059 -0.178 0.000 0.901 281 L HN 0.214 nan 8.230 nan 0.000 0.433 282 A N -0.240 122.531 122.820 -0.081 0.000 1.908 282 A HA -0.246 4.079 4.320 0.007 0.000 0.218 282 A C 2.453 180.026 177.584 -0.018 0.000 1.181 282 A CA 1.954 53.957 52.037 -0.056 0.000 0.627 282 A CB -0.574 18.412 19.000 -0.024 0.000 0.818 282 A HN 0.513 nan 8.150 nan 0.000 0.445 283 R N -2.256 118.273 120.500 0.047 0.000 2.081 283 R HA -0.089 4.255 4.340 0.007 0.000 0.235 283 R C 1.991 178.413 176.300 0.204 0.000 1.131 283 R CA 1.573 57.763 56.100 0.150 0.000 0.960 283 R CB -0.427 30.028 30.300 0.258 0.000 0.856 283 R HN 0.584 nan 8.270 nan 0.000 0.436 284 F N 0.783 120.682 119.950 -0.084 0.000 2.146 284 F HA -0.166 4.365 4.527 0.007 0.000 0.298 284 F C 2.032 177.718 175.800 -0.191 0.000 1.096 284 F CA 1.090 58.892 58.000 -0.330 0.000 1.275 284 F CB -0.213 38.420 39.000 -0.611 0.000 1.008 284 F HN -0.272 nan 8.300 nan 0.000 0.480 285 V N 0.312 120.086 119.914 -0.235 0.000 2.287 285 V HA -0.322 3.802 4.120 0.007 0.000 0.248 285 V C 2.359 178.324 176.094 -0.215 0.000 1.053 285 V CA 2.257 64.327 62.300 -0.385 0.000 1.027 285 V CB -0.723 30.784 31.823 -0.527 0.000 0.646 285 V HN 0.330 nan 8.190 nan 0.000 0.447 286 E N 0.037 120.174 120.200 -0.104 0.000 2.118 286 E HA -0.289 4.065 4.350 0.007 0.000 0.195 286 E C 2.062 178.637 176.600 -0.042 0.000 0.992 286 E CA 2.033 58.406 56.400 -0.044 0.000 0.804 286 E CB -0.410 29.294 29.700 0.006 0.000 0.741 286 E HN 0.818 nan 8.360 nan 0.000 0.458 287 H N -0.851 118.136 119.070 -0.139 0.000 2.357 287 H HA -0.021 4.539 4.556 0.007 0.000 0.301 287 H C 1.875 177.056 175.328 -0.245 0.000 1.082 287 H CA 1.938 57.894 56.048 -0.153 0.000 1.342 287 H CB -0.224 29.478 29.762 -0.099 0.000 1.389 287 H HN 0.096 nan 8.280 nan 0.000 0.511 288 V N 0.509 120.142 119.914 -0.468 0.000 2.407 288 V HA -0.213 3.911 4.120 0.007 0.000 0.248 288 V C 2.613 178.567 176.094 -0.233 0.000 1.055 288 V CA 2.022 64.078 62.300 -0.407 0.000 1.049 288 V CB -0.508 31.128 31.823 -0.312 0.000 0.662 288 V HN 0.307 nan 8.190 nan 0.000 0.455 289 R N 0.674 121.075 120.500 -0.165 0.000 2.096 289 R HA -0.190 4.154 4.340 0.007 0.000 0.240 289 R C 2.439 178.684 176.300 -0.093 0.000 1.139 289 R CA 2.034 58.084 56.100 -0.084 0.000 0.952 289 R CB -0.377 29.891 30.300 -0.054 0.000 0.854 289 R HN 0.669 nan 8.270 nan 0.000 0.436 290 R N -0.952 119.470 120.500 -0.130 0.000 2.276 290 R HA 0.116 4.460 4.340 0.007 0.000 0.196 290 R C 1.846 178.058 176.300 -0.147 0.000 0.961 290 R CA 1.209 57.244 56.100 -0.108 0.000 1.024 290 R CB -0.072 30.184 30.300 -0.075 0.000 0.940 290 R HN 0.106 nan 8.270 nan 0.000 0.480 291 S N 0.740 116.293 115.700 -0.245 0.000 2.414 291 S HA 0.034 4.508 4.470 0.007 0.000 0.227 291 S C 1.993 176.528 174.600 -0.107 0.000 1.022 291 S CA 0.717 58.785 58.200 -0.221 0.000 0.958 291 S CB 0.068 63.060 63.200 -0.348 0.000 0.797 291 S HN 0.522 nan 8.310 nan 0.000 0.493 292 A N 0.972 123.740 122.820 -0.088 0.000 2.021 292 A HA 0.263 4.587 4.320 0.007 0.000 0.216 292 A C 1.146 178.714 177.584 -0.027 0.000 1.163 292 A CA 0.192 52.207 52.037 -0.037 0.000 0.676 292 A CB -0.343 18.645 19.000 -0.020 0.000 0.818 292 A HN 0.495 nan 8.150 nan 0.000 0.453 293 K N 1.690 122.068 120.400 -0.036 0.000 2.437 293 K HA 0.176 4.500 4.320 0.007 0.000 0.277 293 K C -1.055 175.535 176.600 -0.017 0.000 1.073 293 K CA 0.701 56.974 56.287 -0.024 0.000 1.105 293 K CB -0.027 32.457 32.500 -0.027 0.000 0.881 293 K HN 0.434 nan 8.250 nan 0.000 0.475 294 D N 0.000 120.395 120.400 -0.008 0.000 6.856 294 D HA 0.000 4.644 4.640 0.007 0.000 0.175 294 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 294 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 294 D HN 0.000 nan 8.370 nan 0.000 0.683