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 1aif_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLQESGGG LVQPGGSMKL ScVASGFTFN NYWMSWVRQS PEKGLEWVAE DATA SEQUENCE IRLNSDNFAT HYAESVKGKF IISRDDSKSR LYLQMNSLRA EDTGIYYcVL DATA SEQUENCE RPLFYYAVDY WGQGTSVTVS SAKTTPPSVY PLAPGSAAQT NSMVTLGcLV DATA SEQUENCE KGYFPEPVTV TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT VPSTWRPSET DATA SEQUENCE VTcNVAHPAS STKVDKKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.444 176.600 -0.260 0.000 1.382 1 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 1 E CB 0.000 29.710 29.700 0.016 0.000 0.812 2 V N -1.974 117.795 119.914 -0.242 0.000 3.298 2 V HA 0.764 4.923 4.120 0.065 0.000 0.276 2 V C -1.711 174.278 176.094 -0.175 0.000 1.699 2 V CA -1.334 60.773 62.300 -0.322 0.000 1.039 2 V CB 2.043 33.524 31.823 -0.570 0.000 1.243 2 V HN 0.792 nan 8.190 nan 0.000 0.472 3 K N 1.499 121.796 120.400 -0.172 0.000 2.690 3 K HA 0.585 4.944 4.320 0.065 0.000 0.305 3 K C -2.081 174.435 176.600 -0.141 0.000 1.200 3 K CA -0.421 55.795 56.287 -0.118 0.000 1.071 3 K CB 1.757 34.199 32.500 -0.098 0.000 1.366 3 K HN 0.568 nan 8.250 nan 0.000 0.513 4 L N 2.410 123.561 121.223 -0.121 0.000 2.298 4 L HA 0.380 4.759 4.340 0.065 0.000 0.284 4 L C -0.513 176.301 176.870 -0.094 0.000 1.013 4 L CA -0.148 54.606 54.840 -0.143 0.000 0.824 4 L CB 1.730 43.695 42.059 -0.157 0.000 1.221 4 L HN 0.503 nan 8.230 nan 0.000 0.418 5 Q N 3.842 123.581 119.800 -0.101 0.000 2.327 5 Q HA 0.373 4.752 4.340 0.065 0.000 0.270 5 Q C -1.160 174.803 176.000 -0.061 0.000 1.022 5 Q CA -0.636 55.130 55.803 -0.062 0.000 0.773 5 Q CB 1.526 30.229 28.738 -0.058 0.000 1.251 5 Q HN 0.633 nan 8.270 nan 0.000 0.457 6 E N 2.015 122.204 120.200 -0.019 0.000 2.191 6 E HA 0.502 4.891 4.350 0.065 0.000 0.278 6 E C -1.034 175.576 176.600 0.016 0.000 0.972 6 E CA -0.618 55.794 56.400 0.019 0.000 0.804 6 E CB 2.096 31.859 29.700 0.105 0.000 1.110 6 E HN 0.312 nan 8.360 nan 0.000 0.394 7 S N 0.931 116.628 115.700 -0.005 0.000 2.677 7 S HA 0.702 5.211 4.470 0.065 0.000 0.304 7 S C 0.526 175.100 174.600 -0.042 0.000 1.108 7 S CA 0.307 58.490 58.200 -0.029 0.000 0.944 7 S CB 1.318 64.489 63.200 -0.050 0.000 1.127 7 S HN 0.985 nan 8.310 nan 0.000 0.511 8 G N 0.471 109.237 108.800 -0.057 0.000 2.201 8 G HA2 -0.097 3.903 3.960 0.065 0.000 0.212 8 G HA3 -0.097 3.903 3.960 0.065 0.000 0.212 8 G C 0.626 175.465 174.900 -0.102 0.000 0.994 8 G CA 0.101 45.152 45.100 -0.081 0.000 0.644 8 G HN 1.209 nan 8.290 nan 0.000 0.508 9 G N -0.383 108.365 108.800 -0.087 0.000 2.712 9 G HA2 0.646 4.645 3.960 0.065 0.000 0.258 9 G HA3 0.646 4.645 3.960 0.065 0.000 0.258 9 G C 0.849 175.694 174.900 -0.092 0.000 1.241 9 G CA 1.367 46.408 45.100 -0.097 0.000 0.923 9 G HN 1.760 nan 8.290 nan 0.000 0.548 10 G N -1.531 107.216 108.800 -0.089 0.000 2.564 10 G HA2 0.529 4.528 3.960 0.065 0.000 0.139 10 G HA3 0.529 4.528 3.960 0.065 0.000 0.139 10 G C -1.557 173.303 174.900 -0.066 0.000 1.147 10 G CA 0.138 45.191 45.100 -0.079 0.000 1.031 10 G HN 1.903 nan 8.290 nan 0.000 0.482 11 L N -0.502 120.693 121.223 -0.046 0.000 2.549 11 L HA 0.845 5.224 4.340 0.065 0.000 0.259 11 L C -1.245 175.624 176.870 -0.001 0.000 0.934 11 L CA -0.762 54.072 54.840 -0.011 0.000 0.865 11 L CB 2.133 44.203 42.059 0.018 0.000 1.352 11 L HN 1.189 nan 8.230 nan 0.000 0.410 12 V N 1.472 121.390 119.914 0.006 0.000 2.841 12 V HA 0.555 4.714 4.120 0.065 0.000 0.310 12 V C -0.047 176.058 176.094 0.018 0.000 1.090 12 V CA -0.724 61.573 62.300 -0.004 0.000 0.930 12 V CB 1.421 33.221 31.823 -0.038 0.000 1.014 12 V HN 0.947 nan 8.190 nan 0.000 0.425 13 Q N 2.767 122.576 119.800 0.015 0.000 2.386 13 Q HA 0.221 4.600 4.340 0.065 0.000 0.282 13 Q C -2.340 173.667 176.000 0.011 0.000 1.050 13 Q CA -0.899 54.915 55.803 0.018 0.000 0.918 13 Q CB 0.682 29.425 28.738 0.008 0.000 1.266 13 Q HN 0.538 nan 8.270 nan 0.000 0.423 14 P HA -0.026 nan 4.420 nan 0.000 0.268 14 P C 0.274 177.577 177.300 0.005 0.000 1.208 14 P CA 0.922 64.031 63.100 0.014 0.000 0.777 14 P CB 0.511 32.223 31.700 0.021 0.000 0.875 15 G N 0.370 109.172 108.800 0.003 0.000 2.268 15 G HA2 -0.180 3.820 3.960 0.065 0.000 0.240 15 G HA3 -0.180 3.820 3.960 0.065 0.000 0.240 15 G C 0.679 175.569 174.900 -0.017 0.000 1.010 15 G CA -0.077 45.022 45.100 -0.001 0.000 0.618 15 G HN 0.906 nan 8.290 nan 0.000 0.516 16 G N 0.237 109.022 108.800 -0.025 0.000 2.614 16 G HA2 0.503 4.503 3.960 0.065 0.000 0.239 16 G HA3 0.503 4.503 3.960 0.065 0.000 0.239 16 G C 0.288 175.146 174.900 -0.070 0.000 1.240 16 G CA 1.038 46.113 45.100 -0.042 0.000 0.842 16 G HN 0.952 nan 8.290 nan 0.000 0.584 17 S N 0.014 115.667 115.700 -0.079 0.000 2.681 17 S HA 0.801 5.310 4.470 0.065 0.000 0.299 17 S C 0.141 174.658 174.600 -0.139 0.000 1.113 17 S CA -0.571 57.563 58.200 -0.110 0.000 1.013 17 S CB 1.559 64.711 63.200 -0.081 0.000 1.076 17 S HN 0.574 nan 8.310 nan 0.000 0.534 18 M N 0.953 120.441 119.600 -0.188 0.000 3.213 18 M HA 0.519 5.038 4.480 0.065 0.000 0.278 18 M C -1.489 174.688 176.300 -0.205 0.000 1.332 18 M CA -0.668 54.506 55.300 -0.210 0.000 0.810 18 M CB 2.111 34.529 32.600 -0.304 0.000 1.676 18 M HN 0.545 nan 8.290 nan 0.000 0.463 19 K N 1.885 122.165 120.400 -0.201 0.000 2.865 19 K HA 0.317 4.676 4.320 0.065 0.000 0.259 19 K C -1.513 174.980 176.600 -0.178 0.000 1.236 19 K CA -0.286 55.907 56.287 -0.156 0.000 1.024 19 K CB 0.991 33.481 32.500 -0.015 0.000 1.344 19 K HN 0.509 nan 8.250 nan 0.000 0.558 20 L N 1.457 122.473 121.223 -0.345 0.000 2.483 20 L HA 0.227 4.606 4.340 0.065 0.000 0.277 20 L C 0.470 177.247 176.870 -0.156 0.000 1.248 20 L CA 0.940 55.581 54.840 -0.332 0.000 0.825 20 L CB 1.012 42.635 42.059 -0.727 0.000 1.096 20 L HN 0.640 nan 8.230 nan 0.000 0.512 21 S N -0.816 114.903 115.700 0.032 0.000 2.688 21 S HA 0.755 5.264 4.470 0.065 0.000 0.275 21 S C -1.027 173.661 174.600 0.148 0.000 1.175 21 S CA -0.612 57.587 58.200 -0.001 0.000 0.818 21 S CB 2.301 65.347 63.200 -0.256 0.000 1.157 21 S HN 0.869 nan 8.310 nan 0.000 0.482 22 c N -0.471 118.093 118.600 -0.060 0.000 3.175 22 c HA 0.728 5.337 4.570 0.065 0.000 0.399 22 c C -1.293 172.665 174.090 -0.220 0.000 1.053 22 c CA -0.814 55.432 56.329 -0.139 0.000 1.102 22 c CB 0.023 42.408 42.510 -0.207 0.000 1.488 22 c HN 0.896 nan 8.230 nan 0.000 0.580 23 V N 2.928 122.716 119.914 -0.211 0.000 2.495 23 V HA 0.876 5.035 4.120 0.065 0.000 0.298 23 V C 0.545 176.482 176.094 -0.262 0.000 1.031 23 V CA 0.633 62.798 62.300 -0.225 0.000 0.871 23 V CB 1.614 33.341 31.823 -0.160 0.000 0.988 23 V HN 2.103 nan 8.190 nan 0.000 0.432 24 A N 4.833 127.437 122.820 -0.359 0.000 2.354 24 A HA 0.770 5.130 4.320 0.065 0.000 0.269 24 A C 0.129 177.547 177.584 -0.276 0.000 1.109 24 A CA 0.005 51.776 52.037 -0.442 0.000 0.800 24 A CB 1.048 19.514 19.000 -0.890 0.000 1.045 24 A HN 1.081 nan 8.150 nan 0.000 0.489 25 S N 0.163 115.733 115.700 -0.217 0.000 2.599 25 S HA 0.692 5.201 4.470 0.065 0.000 0.294 25 S C 1.007 175.527 174.600 -0.133 0.000 1.094 25 S CA 0.681 58.802 58.200 -0.131 0.000 0.931 25 S CB 1.321 64.454 63.200 -0.111 0.000 1.093 25 S HN 2.446 nan 8.310 nan 0.000 0.488 26 G N 2.719 111.457 108.800 -0.105 0.000 3.444 26 G HA2 -0.290 3.709 3.960 0.065 0.000 0.222 26 G HA3 -0.290 3.709 3.960 0.065 0.000 0.222 26 G C 0.243 174.989 174.900 -0.257 0.000 1.358 26 G CA 0.478 45.489 45.100 -0.149 0.000 0.880 26 G HN 1.389 nan 8.290 nan 0.000 0.555 27 F N 2.693 122.328 119.950 -0.525 0.000 2.629 27 F HA 0.523 5.090 4.527 0.067 0.000 0.369 27 F C 0.432 175.931 175.800 -0.502 0.000 1.125 27 F CA 0.879 58.419 58.000 -0.766 0.000 1.330 27 F CB 0.999 39.739 39.000 -0.433 0.000 1.071 27 F HN 0.344 nan 8.300 nan 0.000 0.595 28 T N 7.300 121.245 114.554 -1.016 0.000 3.588 28 T HA 0.266 4.655 4.350 0.065 0.000 0.253 28 T C -1.446 172.843 174.700 -0.686 0.000 0.887 28 T CA -0.298 61.148 62.100 -1.089 0.000 1.582 28 T CB -1.001 67.620 68.868 -0.410 0.000 0.810 28 T HN 0.411 nan 8.240 nan 0.000 0.598 29 F N 4.146 123.623 119.950 -0.789 0.000 2.300 29 F HA 0.452 5.018 4.527 0.064 0.000 0.364 29 F C 1.688 177.414 175.800 -0.123 0.000 1.090 29 F CA -1.759 56.148 58.000 -0.156 0.000 1.200 29 F CB -0.009 39.121 39.000 0.217 0.000 1.493 29 F HN 0.379 nan 8.300 nan 0.000 0.518 30 N N 1.930 120.662 118.700 0.053 0.000 1.766 30 N HA -0.358 4.421 4.740 0.065 0.000 0.130 30 N C 0.059 175.560 175.510 -0.014 0.000 0.518 30 N CA 1.865 54.908 53.050 -0.012 0.000 0.812 30 N CB -0.357 38.111 38.487 -0.030 0.000 0.765 30 N HN 0.478 nan 8.380 nan 0.000 1.327 31 N N 0.367 119.043 118.700 -0.040 0.000 2.491 31 N HA 0.250 5.030 4.740 0.065 0.000 0.274 31 N C -0.887 174.610 175.510 -0.022 0.000 1.023 31 N CA -0.270 52.709 53.050 -0.118 0.000 0.902 31 N CB 1.596 40.007 38.487 -0.126 0.000 1.267 31 N HN 0.275 nan 8.380 nan 0.000 0.503 32 Y N 0.168 120.603 120.300 0.225 0.000 3.159 32 Y HA 0.806 5.395 4.550 0.066 0.000 0.299 32 Y C -1.115 175.012 175.900 0.378 0.000 1.666 32 Y CA -1.133 57.139 58.100 0.286 0.000 1.049 32 Y CB 0.937 39.583 38.460 0.311 0.000 1.413 32 Y HN 0.368 nan 8.280 nan 0.000 0.576 33 W N -0.087 121.536 121.300 0.538 0.000 3.146 33 W HA 0.733 5.431 4.660 0.064 0.000 0.319 33 W C -2.349 174.393 176.519 0.371 0.000 1.258 33 W CA -1.727 55.853 57.345 0.393 0.000 1.189 33 W CB 1.040 30.596 29.460 0.159 0.000 1.412 33 W HN 0.647 nan 8.180 nan 0.000 0.567 34 M N 2.645 122.432 119.600 0.312 0.000 2.569 34 M HA 0.580 5.099 4.480 0.065 0.000 0.279 34 M C -0.549 175.774 176.300 0.038 0.000 1.253 34 M CA -0.676 54.580 55.300 -0.074 0.000 0.867 34 M CB 2.563 35.021 32.600 -0.236 0.000 1.727 34 M HN 0.524 nan 8.290 nan 0.000 0.467 35 S N -0.261 115.337 115.700 -0.170 0.000 2.595 35 S HA 0.722 5.231 4.470 0.065 0.000 0.270 35 S C -2.524 171.878 174.600 -0.330 0.000 1.145 35 S CA -0.957 57.215 58.200 -0.047 0.000 0.825 35 S CB 1.192 64.583 63.200 0.318 0.000 1.107 35 S HN 0.716 nan 8.310 nan 0.000 0.461 36 W N 1.087 122.316 121.300 -0.118 0.000 2.475 36 W HA 0.694 5.390 4.660 0.059 0.000 0.317 36 W C -0.658 175.802 176.519 -0.098 0.000 1.046 36 W CA -0.623 56.683 57.345 -0.066 0.000 1.215 36 W CB 1.747 31.230 29.460 0.037 0.000 1.335 36 W HN 0.612 nan 8.180 nan 0.000 0.471 37 V N 4.247 124.259 119.914 0.163 0.000 2.769 37 V HA 0.704 4.863 4.120 0.065 0.000 0.312 37 V C -0.150 176.041 176.094 0.161 0.000 1.058 37 V CA -1.268 61.142 62.300 0.182 0.000 0.952 37 V CB 1.856 33.820 31.823 0.236 0.000 1.019 37 V HN 0.583 nan 8.190 nan 0.000 0.445 38 R N 2.546 123.065 120.500 0.032 0.000 2.725 38 R HA 0.774 5.153 4.340 0.065 0.000 0.277 38 R C -1.189 175.049 176.300 -0.103 0.000 0.987 38 R CA -0.868 55.053 56.100 -0.299 0.000 0.901 38 R CB 2.032 31.876 30.300 -0.761 0.000 1.207 38 R HN 0.639 nan 8.270 nan 0.000 0.463 39 Q N 2.171 121.866 119.800 -0.174 0.000 2.275 39 Q HA 0.395 4.774 4.340 0.065 0.000 0.266 39 Q C -1.618 174.357 176.000 -0.043 0.000 1.002 39 Q CA -0.524 55.278 55.803 -0.001 0.000 0.761 39 Q CB 2.119 30.975 28.738 0.196 0.000 1.255 39 Q HN 0.908 nan 8.270 nan 0.000 0.446 40 S N 2.714 118.410 115.700 -0.006 0.000 2.599 40 S HA 0.630 5.140 4.470 0.065 0.000 0.294 40 S C -1.994 172.628 174.600 0.037 0.000 1.094 40 S CA -1.193 57.014 58.200 0.012 0.000 0.931 40 S CB 1.777 64.985 63.200 0.014 0.000 1.093 40 S HN 0.595 nan 8.310 nan 0.000 0.488 41 P HA -0.170 nan 4.420 nan 0.000 0.216 41 P C 0.924 178.251 177.300 0.044 0.000 1.150 41 P CA 1.435 64.563 63.100 0.047 0.000 0.837 41 P CB -0.008 31.721 31.700 0.050 0.000 0.786 42 E N 0.814 121.040 120.200 0.043 0.000 2.058 42 E HA -0.198 4.191 4.350 0.065 0.000 0.194 42 E C 2.080 178.706 176.600 0.043 0.000 0.997 42 E CA 1.547 57.972 56.400 0.042 0.000 0.801 42 E CB -0.355 29.371 29.700 0.043 0.000 0.746 42 E HN 0.473 nan 8.360 nan 0.000 0.450 43 K N 0.066 120.493 120.400 0.046 0.000 2.373 43 K HA 0.184 4.544 4.320 0.065 0.000 0.200 43 K C 0.871 177.507 176.600 0.060 0.000 1.054 43 K CA 0.557 56.875 56.287 0.051 0.000 1.065 43 K CB 0.761 33.293 32.500 0.053 0.000 0.886 43 K HN 0.142 nan 8.250 nan 0.000 0.546 44 G N 1.884 110.721 108.800 0.061 0.000 2.601 44 G HA2 -0.288 3.712 3.960 0.065 0.000 0.252 44 G HA3 -0.288 3.712 3.960 0.065 0.000 0.252 44 G C -0.620 174.337 174.900 0.096 0.000 1.294 44 G CA -0.076 45.069 45.100 0.075 0.000 0.912 44 G HN 0.192 nan 8.290 nan 0.000 0.574 45 L N 0.779 122.078 121.223 0.127 0.000 2.397 45 L HA 0.625 5.004 4.340 0.065 0.000 0.271 45 L C 0.601 177.574 176.870 0.172 0.000 1.148 45 L CA 0.176 55.124 54.840 0.181 0.000 0.825 45 L CB 1.386 43.583 42.059 0.229 0.000 1.117 45 L HN 0.787 nan 8.230 nan 0.000 0.456 46 E N 2.048 122.358 120.200 0.184 0.000 2.287 46 E HA 0.112 4.501 4.350 0.065 0.000 0.274 46 E C -1.629 175.119 176.600 0.246 0.000 0.896 46 E CA -0.776 55.742 56.400 0.196 0.000 0.788 46 E CB 0.932 30.714 29.700 0.136 0.000 1.244 46 E HN 0.475 nan 8.360 nan 0.000 0.408 47 W N 6.836 128.210 121.300 0.123 0.000 2.489 47 W HA 0.138 4.836 4.660 0.063 0.000 0.327 47 W C -0.312 176.281 176.519 0.124 0.000 1.436 47 W CA 0.034 57.455 57.345 0.126 0.000 1.315 47 W CB 0.560 30.082 29.460 0.103 0.000 1.373 47 W HN 0.421 nan 8.180 nan 0.000 0.557 48 V N 5.879 125.595 119.914 -0.330 0.000 2.339 48 V HA 0.191 4.351 4.120 0.065 0.000 0.234 48 V C 1.265 176.773 176.094 -0.977 0.000 1.053 48 V CA 1.547 63.617 62.300 -0.384 0.000 1.042 48 V CB -1.223 30.598 31.823 -0.005 0.000 0.678 48 V HN 0.700 nan 8.190 nan 0.000 0.475 49 A N -0.780 121.510 122.820 -0.883 0.000 2.726 49 A HA 0.823 5.182 4.320 0.065 0.000 0.248 49 A C -0.529 176.680 177.584 -0.625 0.000 1.249 49 A CA -0.328 51.183 52.037 -0.876 0.000 0.846 49 A CB 1.830 20.635 19.000 -0.326 0.000 1.391 49 A HN 0.367 nan 8.150 nan 0.000 0.497 50 E N -0.198 119.888 120.200 -0.189 0.000 3.683 50 E HA 0.175 4.564 4.350 0.065 0.000 0.388 50 E C -1.907 174.773 176.600 0.134 0.000 1.016 50 E CA -0.277 56.244 56.400 0.201 0.000 0.784 50 E CB 0.525 30.608 29.700 0.639 0.000 1.309 50 E HN 0.684 nan 8.360 nan 0.000 0.485 51 I N 3.160 123.800 120.570 0.117 0.000 3.244 51 I HA 0.503 4.712 4.170 0.065 0.000 0.314 51 I C -0.296 175.933 176.117 0.186 0.000 1.043 51 I CA -0.570 60.757 61.300 0.044 0.000 1.099 51 I CB 0.866 38.797 38.000 -0.115 0.000 1.449 51 I HN 0.643 nan 8.210 nan 0.000 0.625 52 R N 4.309 124.897 120.500 0.146 0.000 2.508 52 R HA 0.273 4.652 4.340 0.065 0.000 0.283 52 R C -1.712 174.642 176.300 0.089 0.000 1.120 52 R CA -0.607 55.613 56.100 0.200 0.000 0.958 52 R CB 1.144 31.578 30.300 0.224 0.000 1.215 52 R HN 0.605 nan 8.270 nan 0.000 0.427 53 L N 3.972 125.155 121.223 -0.067 0.000 2.910 53 L HA 0.282 4.661 4.340 0.065 0.000 0.252 53 L C 1.046 177.791 176.870 -0.209 0.000 1.195 53 L CA -0.062 54.636 54.840 -0.237 0.000 1.003 53 L CB -0.020 41.688 42.059 -0.586 0.000 1.328 53 L HN 0.795 nan 8.230 nan 0.000 0.540 54 N N -0.008 118.633 118.700 -0.098 0.000 2.341 54 N HA -0.322 4.457 4.740 0.065 0.000 0.204 54 N C 1.214 176.690 175.510 -0.057 0.000 0.955 54 N CA 1.843 54.855 53.050 -0.063 0.000 0.946 54 N CB 0.144 38.618 38.487 -0.022 0.000 1.027 54 N HN 0.561 nan 8.380 nan 0.000 0.533 55 S N -2.509 113.170 115.700 -0.036 0.000 3.498 55 S HA -0.123 4.386 4.470 0.065 0.000 0.092 55 S C -0.794 173.826 174.600 0.032 0.000 0.723 55 S CA 0.176 58.370 58.200 -0.010 0.000 1.369 55 S CB -0.974 62.217 63.200 -0.014 0.000 0.733 55 S HN 0.672 nan 8.310 nan 0.000 0.643 56 D N 2.901 123.328 120.400 0.044 0.000 2.425 56 D HA 0.241 4.920 4.640 0.065 0.000 0.247 56 D C 1.423 177.800 176.300 0.128 0.000 1.147 56 D CA 0.522 54.567 54.000 0.074 0.000 0.879 56 D CB 0.615 41.460 40.800 0.075 0.000 1.179 56 D HN 0.314 nan 8.370 nan 0.000 0.456 57 N N 3.561 122.352 118.700 0.152 0.000 2.053 57 N HA -0.228 4.551 4.740 0.065 0.000 0.200 57 N C -0.256 175.570 175.510 0.528 0.000 1.041 57 N CA 1.551 54.758 53.050 0.262 0.000 0.882 57 N CB -0.610 37.955 38.487 0.131 0.000 1.080 57 N HN 0.383 nan 8.380 nan 0.000 0.481 58 F N 0.092 120.090 119.950 0.080 0.000 2.529 58 F HA 0.751 5.318 4.527 0.067 0.000 0.320 58 F C -0.178 175.666 175.800 0.073 0.000 1.118 58 F CA -1.580 56.477 58.000 0.096 0.000 0.915 58 F CB 2.066 41.122 39.000 0.094 0.000 1.161 58 F HN 0.509 nan 8.300 nan 0.000 0.445 59 A N 1.727 124.658 122.820 0.186 0.000 2.459 59 A HA 0.764 5.123 4.320 0.065 0.000 0.296 59 A C -0.591 176.992 177.584 -0.002 0.000 1.039 59 A CA -0.511 51.572 52.037 0.078 0.000 0.698 59 A CB 1.489 20.543 19.000 0.090 0.000 1.261 59 A HN 0.753 nan 8.150 nan 0.000 0.405 60 T N -0.686 113.792 114.554 -0.127 0.000 2.926 60 T HA 0.882 5.271 4.350 0.065 0.000 0.289 60 T C -0.791 173.665 174.700 -0.406 0.000 1.054 60 T CA -0.623 61.416 62.100 -0.101 0.000 1.015 60 T CB 1.397 70.342 68.868 0.128 0.000 1.167 60 T HN 0.796 nan 8.240 nan 0.000 0.526 61 H N -0.606 118.466 119.070 0.003 0.000 3.087 61 H HA 0.556 5.151 4.556 0.065 0.000 0.348 61 H C -1.454 173.909 175.328 0.058 0.000 1.092 61 H CA -0.570 55.583 56.048 0.175 0.000 1.285 61 H CB 1.023 30.921 29.762 0.227 0.000 1.875 61 H HN 0.643 nan 8.280 nan 0.000 0.512 62 Y N 0.694 121.210 120.300 0.361 0.000 3.072 62 Y HA 0.897 5.485 4.550 0.064 0.000 0.314 62 Y C 0.193 176.276 175.900 0.304 0.000 1.446 62 Y CA -0.718 57.480 58.100 0.162 0.000 1.055 62 Y CB 0.749 39.202 38.460 -0.012 0.000 1.365 62 Y HN 0.711 nan 8.280 nan 0.000 0.657 63 A N -0.617 122.386 122.820 0.306 0.000 2.583 63 A HA 0.453 4.812 4.320 0.065 0.000 0.289 63 A C 0.720 178.383 177.584 0.132 0.000 1.151 63 A CA -0.123 52.081 52.037 0.278 0.000 0.695 63 A CB 0.623 19.852 19.000 0.381 0.000 1.290 63 A HN 0.833 nan 8.150 nan 0.000 0.419 64 E N 0.047 120.318 120.200 0.119 0.000 2.335 64 E HA -0.286 4.103 4.350 0.065 0.000 0.236 64 E C 0.270 176.886 176.600 0.027 0.000 1.103 64 E CA 2.348 58.789 56.400 0.068 0.000 1.010 64 E CB -0.365 29.376 29.700 0.068 0.000 0.859 64 E HN 0.351 nan 8.360 nan 0.000 0.473 65 S N -0.411 115.293 115.700 0.008 0.000 2.235 65 S HA 0.360 4.869 4.470 0.065 0.000 0.152 65 S C -0.046 174.473 174.600 -0.135 0.000 1.649 65 S CA -0.102 58.075 58.200 -0.038 0.000 1.277 65 S CB 1.484 64.682 63.200 -0.003 0.000 1.299 65 S HN 0.417 nan 8.310 nan 0.000 0.388 66 V N -1.261 118.513 119.914 -0.233 0.000 3.062 66 V HA 0.217 4.376 4.120 0.065 0.000 0.231 66 V C 0.407 176.193 176.094 -0.513 0.000 1.632 66 V CA -0.556 61.392 62.300 -0.587 0.000 1.115 66 V CB -0.804 30.665 31.823 -0.589 0.000 1.041 66 V HN 0.490 nan 8.190 nan 0.000 0.443 67 K N 2.140 122.392 120.400 -0.247 0.000 2.344 67 K HA 0.496 4.855 4.320 0.065 0.000 0.260 67 K C 1.330 177.786 176.600 -0.239 0.000 0.988 67 K CA 0.762 56.882 56.287 -0.278 0.000 0.909 67 K CB 0.038 32.464 32.500 -0.124 0.000 0.968 67 K HN 1.110 nan 8.250 nan 0.000 0.505 68 G N 1.142 109.799 108.800 -0.238 0.000 2.550 68 G HA2 -0.376 3.623 3.960 0.065 0.000 0.233 68 G HA3 -0.376 3.623 3.960 0.065 0.000 0.233 68 G C 0.987 175.832 174.900 -0.092 0.000 1.170 68 G CA 0.656 45.676 45.100 -0.133 0.000 0.693 68 G HN 0.661 nan 8.290 nan 0.000 0.512 69 K N -0.560 119.776 120.400 -0.107 0.000 2.168 69 K HA 0.340 4.699 4.320 0.065 0.000 0.201 69 K C 0.504 177.359 176.600 0.424 0.000 1.049 69 K CA 0.973 57.323 56.287 0.105 0.000 0.974 69 K CB 0.262 32.818 32.500 0.094 0.000 0.792 69 K HN 0.413 nan 8.250 nan 0.000 0.463 70 F N 0.813 120.694 119.950 -0.115 0.000 2.611 70 F HA 0.484 5.049 4.527 0.063 0.000 0.324 70 F C -0.339 175.404 175.800 -0.094 0.000 1.061 70 F CA -2.889 55.059 58.000 -0.086 0.000 0.954 70 F CB 0.636 39.605 39.000 -0.052 0.000 1.301 70 F HN -0.142 nan 8.300 nan 0.000 0.482 71 I N 0.647 121.347 120.570 0.216 0.000 2.512 71 I HA 0.632 4.841 4.170 0.065 0.000 0.287 71 I C -1.113 175.181 176.117 0.296 0.000 1.069 71 I CA -0.592 60.854 61.300 0.242 0.000 1.056 71 I CB 1.498 39.564 38.000 0.110 0.000 1.229 71 I HN 0.539 nan 8.210 nan 0.000 0.429 72 I N 6.242 127.054 120.570 0.404 0.000 2.779 72 I HA 0.676 4.885 4.170 0.065 0.000 0.285 72 I C 0.081 176.311 176.117 0.189 0.000 1.134 72 I CA 1.086 62.532 61.300 0.242 0.000 1.398 72 I CB 0.816 38.908 38.000 0.155 0.000 1.404 72 I HN 0.994 nan 8.210 nan 0.000 0.587 73 S N 6.499 122.300 115.700 0.169 0.000 2.552 73 S HA 0.722 5.231 4.470 0.065 0.000 0.272 73 S C -0.817 173.902 174.600 0.200 0.000 1.150 73 S CA -1.078 57.219 58.200 0.161 0.000 0.849 73 S CB 1.594 64.954 63.200 0.266 0.000 1.113 73 S HN 0.967 nan 8.310 nan 0.000 0.458 74 R N 0.865 121.489 120.500 0.207 0.000 2.808 74 R HA 0.497 4.876 4.340 0.065 0.000 0.254 74 R C -2.645 173.857 176.300 0.337 0.000 1.145 74 R CA -0.253 55.999 56.100 0.254 0.000 1.066 74 R CB 1.136 31.491 30.300 0.092 0.000 1.268 74 R HN 0.722 nan 8.270 nan 0.000 0.447 75 D N 2.740 123.331 120.400 0.318 0.000 2.391 75 D HA 0.216 4.895 4.640 0.065 0.000 0.245 75 D C -0.148 176.296 176.300 0.239 0.000 1.069 75 D CA -0.494 53.689 54.000 0.305 0.000 0.831 75 D CB 2.088 43.045 40.800 0.262 0.000 1.204 75 D HN 0.473 nan 8.370 nan 0.000 0.503 76 D N 0.228 120.797 120.400 0.282 0.000 2.133 76 D HA -0.230 4.450 4.640 0.065 0.000 0.195 76 D C 2.063 178.491 176.300 0.214 0.000 0.997 76 D CA 1.391 55.572 54.000 0.301 0.000 0.840 76 D CB -0.286 40.739 40.800 0.375 0.000 0.947 76 D HN 0.389 nan 8.370 nan 0.000 0.452 77 S N 0.455 116.259 115.700 0.174 0.000 2.387 77 S HA -0.258 4.251 4.470 0.065 0.000 0.230 77 S C 1.681 176.350 174.600 0.114 0.000 1.035 77 S CA 1.299 59.574 58.200 0.125 0.000 1.014 77 S CB -0.296 62.965 63.200 0.101 0.000 0.836 77 S HN 0.247 nan 8.310 nan 0.000 0.466 78 K N 0.505 120.985 120.400 0.132 0.000 2.305 78 K HA 0.186 4.545 4.320 0.065 0.000 0.199 78 K C 0.820 177.479 176.600 0.097 0.000 1.047 78 K CA 0.658 57.023 56.287 0.130 0.000 0.976 78 K CB -0.023 32.593 32.500 0.193 0.000 0.765 78 K HN 0.460 nan 8.250 nan 0.000 0.474 79 S N -0.311 115.441 115.700 0.087 0.000 2.857 79 S HA -0.174 4.335 4.470 0.065 0.000 0.268 79 S C 0.177 174.714 174.600 -0.105 0.000 1.297 79 S CA 1.001 59.206 58.200 0.007 0.000 1.280 79 S CB -1.027 62.176 63.200 0.005 0.000 1.562 79 S HN 0.358 nan 8.310 nan 0.000 0.661 80 R N 0.548 121.032 120.500 -0.027 0.000 2.782 80 R HA 0.729 5.108 4.340 0.065 0.000 0.258 80 R C -0.484 175.786 176.300 -0.050 0.000 1.055 80 R CA -0.802 55.233 56.100 -0.109 0.000 1.065 80 R CB 1.010 31.222 30.300 -0.147 0.000 1.172 80 R HN 0.271 nan 8.270 nan 0.000 0.510 81 L N 2.508 123.662 121.223 -0.116 0.000 2.471 81 L HA 0.392 4.771 4.340 0.065 0.000 0.263 81 L C -1.716 175.267 176.870 0.188 0.000 0.985 81 L CA -0.534 54.331 54.840 0.042 0.000 0.868 81 L CB 0.721 42.710 42.059 -0.116 0.000 1.203 81 L HN 0.596 nan 8.230 nan 0.000 0.429 82 Y N 4.362 124.770 120.300 0.179 0.000 2.299 82 Y HA 0.463 5.053 4.550 0.066 0.000 0.326 82 Y C 0.057 176.008 175.900 0.085 0.000 1.164 82 Y CA -0.381 57.800 58.100 0.134 0.000 1.234 82 Y CB 1.691 40.190 38.460 0.065 0.000 1.219 82 Y HN 0.552 nan 8.280 nan 0.000 0.497 83 L N 3.694 124.902 121.223 -0.025 0.000 2.490 83 L HA 0.333 4.712 4.340 0.065 0.000 0.256 83 L C -1.013 175.635 176.870 -0.370 0.000 1.089 83 L CA -0.205 54.429 54.840 -0.344 0.000 0.916 83 L CB 0.677 42.014 42.059 -1.204 0.000 1.188 83 L HN 0.567 nan 8.230 nan 0.000 0.476 84 Q N 5.177 124.878 119.800 -0.166 0.000 2.295 84 Q HA 0.456 4.835 4.340 0.065 0.000 0.259 84 Q C -0.812 175.059 176.000 -0.215 0.000 0.976 84 Q CA -0.023 55.673 55.803 -0.178 0.000 0.923 84 Q CB 1.477 30.172 28.738 -0.073 0.000 1.185 84 Q HN 0.589 nan 8.270 nan 0.000 0.410 85 M N 1.732 121.090 119.600 -0.404 0.000 2.227 85 M HA 0.501 5.020 4.480 0.065 0.000 0.335 85 M C -1.151 174.973 176.300 -0.292 0.000 1.053 85 M CA -0.653 54.286 55.300 -0.602 0.000 0.973 85 M CB 1.076 32.811 32.600 -1.441 0.000 1.623 85 M HN 0.301 nan 8.290 nan 0.000 0.434 86 N N 0.275 118.942 118.700 -0.055 0.000 2.292 86 N HA 0.460 5.239 4.740 0.065 0.000 0.303 86 N C -0.236 175.307 175.510 0.055 0.000 1.140 86 N CA -0.580 52.461 53.050 -0.015 0.000 0.788 86 N CB 1.901 40.391 38.487 0.003 0.000 1.361 86 N HN 0.872 nan 8.380 nan 0.000 0.489 87 S N 0.180 115.892 115.700 0.021 0.000 3.672 87 S HA -0.152 4.358 4.470 0.065 0.000 0.319 87 S C -0.027 174.608 174.600 0.059 0.000 1.151 87 S CA -0.104 58.118 58.200 0.038 0.000 0.911 87 S CB -1.330 61.899 63.200 0.049 0.000 0.939 87 S HN 0.445 nan 8.310 nan 0.000 0.524 88 L N 0.679 121.922 121.223 0.033 0.000 2.516 88 L HA 0.145 4.524 4.340 0.065 0.000 0.288 88 L C 1.178 178.082 176.870 0.056 0.000 1.246 88 L CA 0.853 55.720 54.840 0.044 0.000 0.844 88 L CB 0.268 42.305 42.059 -0.036 0.000 1.106 88 L HN 0.415 nan 8.230 nan 0.000 0.509 89 R N 0.712 121.260 120.500 0.080 0.000 2.885 89 R HA 0.471 4.850 4.340 0.065 0.000 0.260 89 R C 0.632 176.976 176.300 0.073 0.000 1.107 89 R CA -0.282 55.858 56.100 0.068 0.000 0.978 89 R CB 1.117 31.459 30.300 0.070 0.000 1.227 89 R HN 0.670 nan 8.270 nan 0.000 0.473 90 A N 1.026 123.884 122.820 0.064 0.000 1.849 90 A HA -0.265 4.094 4.320 0.065 0.000 0.217 90 A C 1.689 179.319 177.584 0.077 0.000 1.202 90 A CA 2.229 54.307 52.037 0.067 0.000 0.629 90 A CB -0.748 18.285 19.000 0.057 0.000 0.834 90 A HN 0.828 nan 8.150 nan 0.000 0.447 91 E N 0.417 120.662 120.200 0.074 0.000 2.217 91 E HA -0.244 4.145 4.350 0.065 0.000 0.219 91 E C 1.377 178.040 176.600 0.104 0.000 1.070 91 E CA 1.988 58.437 56.400 0.080 0.000 0.889 91 E CB -0.375 29.371 29.700 0.076 0.000 0.768 91 E HN 0.698 nan 8.360 nan 0.000 0.465 92 D N 0.003 120.486 120.400 0.139 0.000 2.378 92 D HA -0.045 4.635 4.640 0.065 0.000 0.227 92 D C -0.056 176.362 176.300 0.197 0.000 1.012 92 D CA 0.513 54.637 54.000 0.207 0.000 0.905 92 D CB -0.175 40.788 40.800 0.272 0.000 0.895 92 D HN 0.168 nan 8.370 nan 0.000 0.532 93 T N 0.913 115.544 114.554 0.128 0.000 2.888 93 T HA 0.439 4.828 4.350 0.065 0.000 0.301 93 T C 0.698 175.448 174.700 0.084 0.000 1.001 93 T CA -0.086 62.081 62.100 0.113 0.000 1.147 93 T CB 1.648 70.565 68.868 0.083 0.000 0.931 93 T HN 0.256 nan 8.240 nan 0.000 0.541 94 G N 1.601 110.457 108.800 0.093 0.000 2.323 94 G HA2 0.399 4.399 3.960 0.065 0.000 0.291 94 G HA3 0.399 4.399 3.960 0.065 0.000 0.291 94 G C -1.779 173.104 174.900 -0.029 0.000 1.278 94 G CA -1.022 44.062 45.100 -0.027 0.000 0.860 94 G HN 0.675 nan 8.290 nan 0.000 0.504 95 I N 0.767 121.219 120.570 -0.196 0.000 2.336 95 I HA 0.353 4.562 4.170 0.065 0.000 0.292 95 I C -0.961 174.873 176.117 -0.472 0.000 0.991 95 I CA -0.593 60.560 61.300 -0.244 0.000 1.227 95 I CB 1.366 39.149 38.000 -0.361 0.000 1.366 95 I HN 0.331 nan 8.210 nan 0.000 0.466 96 Y N 5.747 125.908 120.300 -0.231 0.000 2.367 96 Y HA 0.350 4.941 4.550 0.068 0.000 0.342 96 Y C -0.207 175.705 175.900 0.019 0.000 0.979 96 Y CA -0.432 57.637 58.100 -0.053 0.000 1.161 96 Y CB 0.525 39.050 38.460 0.108 0.000 1.155 96 Y HN 0.319 nan 8.280 nan 0.000 0.503 97 Y N 1.812 122.285 120.300 0.289 0.000 2.310 97 Y HA 0.404 4.983 4.550 0.048 0.000 0.326 97 Y C 0.270 176.131 175.900 -0.066 0.000 1.151 97 Y CA -1.648 56.555 58.100 0.172 0.000 1.195 97 Y CB 1.217 39.848 38.460 0.286 0.000 1.210 97 Y HN 0.637 nan 8.280 nan 0.000 0.483 98 c N 5.144 123.678 118.600 -0.109 0.000 2.321 98 c HA 0.819 5.428 4.570 0.065 0.000 0.323 98 c C -0.937 172.830 174.090 -0.537 0.000 1.191 98 c CA -0.797 55.150 56.329 -0.637 0.000 1.455 98 c CB -0.622 41.407 42.510 -0.801 0.000 2.083 98 c HN 0.747 nan 8.230 nan 0.000 0.442 99 V N 8.391 127.891 119.914 -0.690 0.000 2.487 99 V HA 0.844 5.003 4.120 0.065 0.000 0.298 99 V C -0.836 174.874 176.094 -0.640 0.000 1.028 99 V CA -0.422 61.430 62.300 -0.747 0.000 0.860 99 V CB 1.633 32.640 31.823 -1.360 0.000 0.991 99 V HN 1.105 nan 8.190 nan 0.000 0.427 100 L N 4.335 125.263 121.223 -0.492 0.000 2.362 100 L HA 0.968 5.347 4.340 0.065 0.000 0.275 100 L C -0.677 175.941 176.870 -0.419 0.000 0.998 100 L CA -0.674 53.870 54.840 -0.493 0.000 0.820 100 L CB 1.717 43.547 42.059 -0.382 0.000 1.270 100 L HN 0.830 nan 8.230 nan 0.000 0.415 101 R N 4.202 124.190 120.500 -0.853 0.000 2.686 101 R HA 0.824 5.203 4.340 0.065 0.000 0.286 101 R C -3.007 173.163 176.300 -0.217 0.000 0.969 101 R CA -1.841 53.928 56.100 -0.552 0.000 0.898 101 R CB 2.447 32.345 30.300 -0.671 0.000 1.183 101 R HN 0.634 nan 8.270 nan 0.000 0.456 102 P HA 0.267 nan 4.420 nan 0.000 0.293 102 P C -0.505 177.076 177.300 0.469 0.000 1.291 102 P CA -0.590 62.798 63.100 0.480 0.000 0.867 102 P CB 1.507 33.671 31.700 0.773 0.000 1.074 103 L N 2.184 123.563 121.223 0.259 0.000 2.955 103 L HA 0.226 4.605 4.340 0.065 0.000 0.238 103 L C 0.596 177.449 176.870 -0.028 0.000 1.359 103 L CA -0.391 54.542 54.840 0.155 0.000 1.214 103 L CB -1.260 40.861 42.059 0.103 0.000 1.600 103 L HN 0.221 nan 8.230 nan 0.000 0.442 104 F N -1.339 118.661 119.950 0.083 0.000 2.472 104 F HA -0.065 4.501 4.527 0.065 0.000 0.312 104 F C 1.517 177.372 175.800 0.092 0.000 1.256 104 F CA 0.220 58.258 58.000 0.062 0.000 1.275 104 F CB 0.127 39.151 39.000 0.041 0.000 1.228 104 F HN -0.006 nan 8.300 nan 0.000 0.567 105 Y N 0.228 120.596 120.300 0.113 0.000 2.089 105 Y HA -0.135 4.455 4.550 0.066 0.000 0.282 105 Y C 0.110 175.935 175.900 -0.126 0.000 1.139 105 Y CA 1.488 59.553 58.100 -0.060 0.000 1.123 105 Y CB -0.152 38.269 38.460 -0.065 0.000 0.980 105 Y HN 0.288 nan 8.280 nan 0.000 0.493 106 Y N -1.263 119.174 120.300 0.228 0.000 2.492 106 Y HA 0.626 5.215 4.550 0.066 0.000 0.346 106 Y C 0.084 176.024 175.900 0.067 0.000 0.997 106 Y CA -1.205 56.948 58.100 0.088 0.000 1.025 106 Y CB 1.642 40.123 38.460 0.036 0.000 1.263 106 Y HN 0.140 nan 8.280 nan 0.000 0.454 107 A N 1.364 124.389 122.820 0.340 0.000 3.929 107 A HA 0.674 5.033 4.320 0.065 0.000 0.264 107 A C -2.110 175.478 177.584 0.006 0.000 0.988 107 A CA 0.023 52.087 52.037 0.045 0.000 0.553 107 A CB 0.373 19.317 19.000 -0.095 0.000 1.716 107 A HN 0.892 nan 8.150 nan 0.000 0.835 108 V N 0.807 120.645 119.914 -0.126 0.000 3.130 108 V HA 0.653 4.812 4.120 0.065 0.000 0.310 108 V C -1.404 174.475 176.094 -0.359 0.000 1.158 108 V CA 0.032 62.234 62.300 -0.164 0.000 1.029 108 V CB 1.936 33.640 31.823 -0.197 0.000 1.057 108 V HN 1.319 nan 8.190 nan 0.000 0.436 109 D N 1.897 122.146 120.400 -0.251 0.000 2.411 109 D HA 0.303 4.982 4.640 0.065 0.000 0.251 109 D C -1.035 174.964 176.300 -0.503 0.000 1.201 109 D CA 0.224 54.030 54.000 -0.324 0.000 0.996 109 D CB 0.874 41.608 40.800 -0.110 0.000 1.101 109 D HN 0.478 nan 8.370 nan 0.000 0.504 110 Y N -2.532 117.770 120.300 0.004 0.000 2.633 110 Y HA 0.577 5.165 4.550 0.064 0.000 0.339 110 Y C -0.540 175.409 175.900 0.081 0.000 1.045 110 Y CA -0.996 57.157 58.100 0.090 0.000 1.098 110 Y CB 1.684 40.148 38.460 0.006 0.000 1.296 110 Y HN 0.353 nan 8.280 nan 0.000 0.494 111 W N -0.962 120.363 121.300 0.041 0.000 3.047 111 W HA 0.677 5.377 4.660 0.066 0.000 0.341 111 W C 0.133 176.630 176.519 -0.037 0.000 1.225 111 W CA -1.000 56.317 57.345 -0.047 0.000 1.150 111 W CB 1.322 30.720 29.460 -0.103 0.000 1.470 111 W HN 0.687 nan 8.180 nan 0.000 0.578 112 G N -0.117 108.805 108.800 0.202 0.000 3.099 112 G HA2 0.402 4.402 3.960 0.065 0.000 0.151 112 G HA3 0.402 4.402 3.960 0.065 0.000 0.151 112 G C -0.345 174.665 174.900 0.183 0.000 1.265 112 G CA -0.061 45.112 45.100 0.122 0.000 0.981 112 G HN 0.373 nan 8.290 nan 0.000 0.601 113 Q N -1.623 118.287 119.800 0.184 0.000 2.245 113 Q HA 0.424 4.804 4.340 0.065 0.000 0.250 113 Q C 0.721 176.923 176.000 0.337 0.000 0.830 113 Q CA 0.857 56.796 55.803 0.227 0.000 0.950 113 Q CB 1.410 30.222 28.738 0.123 0.000 1.124 113 Q HN 1.250 nan 8.270 nan 0.000 0.502 114 G N 0.062 109.033 108.800 0.285 0.000 2.610 114 G HA2 -0.022 3.977 3.960 0.065 0.000 0.304 114 G HA3 -0.022 3.977 3.960 0.065 0.000 0.304 114 G C -0.655 174.309 174.900 0.108 0.000 1.309 114 G CA -0.528 44.691 45.100 0.198 0.000 0.906 114 G HN 0.503 nan 8.290 nan 0.000 0.521 115 T N -3.318 111.276 114.554 0.066 0.000 3.128 115 T HA 0.655 5.045 4.350 0.065 0.000 0.363 115 T C -0.267 174.449 174.700 0.027 0.000 1.610 115 T CA 0.441 62.562 62.100 0.034 0.000 1.126 115 T CB 1.217 70.099 68.868 0.024 0.000 1.416 115 T HN 2.060 nan 8.240 nan 0.000 0.480 116 S N 0.615 116.314 115.700 -0.002 0.000 2.580 116 S HA 0.633 5.142 4.470 0.065 0.000 0.274 116 S C -0.270 174.328 174.600 -0.004 0.000 1.329 116 S CA -0.416 57.784 58.200 -0.001 0.000 1.036 116 S CB 0.226 63.404 63.200 -0.036 0.000 0.919 116 S HN 0.724 nan 8.310 nan 0.000 0.515 117 V N 4.046 123.980 119.914 0.033 0.000 2.588 117 V HA 0.508 4.667 4.120 0.065 0.000 0.304 117 V C -0.484 175.620 176.094 0.017 0.000 1.042 117 V CA -0.632 61.663 62.300 -0.009 0.000 0.877 117 V CB 2.205 33.996 31.823 -0.053 0.000 0.996 117 V HN 0.984 nan 8.190 nan 0.000 0.425 118 T N 3.949 118.499 114.554 -0.006 0.000 2.864 118 T HA 0.425 4.814 4.350 0.065 0.000 0.299 118 T C -0.513 174.215 174.700 0.048 0.000 1.011 118 T CA -0.368 61.745 62.100 0.021 0.000 0.975 118 T CB 1.475 70.332 68.868 -0.019 0.000 0.962 118 T HN 0.294 nan 8.240 nan 0.000 0.448 119 V N 3.446 123.399 119.914 0.065 0.000 2.334 119 V HA 0.654 4.813 4.120 0.065 0.000 0.267 119 V C 0.190 176.345 176.094 0.102 0.000 1.040 119 V CA -0.133 62.206 62.300 0.064 0.000 0.866 119 V CB 0.914 32.768 31.823 0.052 0.000 1.019 119 V HN 0.895 nan 8.190 nan 0.000 0.468 120 S N 2.471 118.244 115.700 0.122 0.000 2.556 120 S HA 0.433 4.942 4.470 0.065 0.000 0.271 120 S C 0.904 175.552 174.600 0.081 0.000 1.135 120 S CA -0.112 58.173 58.200 0.141 0.000 0.858 120 S CB 2.303 65.687 63.200 0.307 0.000 1.114 120 S HN 0.708 nan 8.310 nan 0.000 0.468 121 S N 1.621 117.338 115.700 0.029 0.000 2.470 121 S HA 0.264 4.773 4.470 0.065 0.000 0.225 121 S C 1.229 175.810 174.600 -0.031 0.000 1.006 121 S CA 0.348 58.547 58.200 -0.002 0.000 0.934 121 S CB -0.399 62.791 63.200 -0.016 0.000 0.778 121 S HN 0.895 nan 8.310 nan 0.000 0.517 122 A N 2.074 124.842 122.820 -0.087 0.000 2.227 122 A HA 0.524 4.884 4.320 0.065 0.000 0.279 122 A C 0.394 177.924 177.584 -0.090 0.000 1.367 122 A CA 0.333 52.259 52.037 -0.184 0.000 0.824 122 A CB -0.058 18.634 19.000 -0.512 0.000 1.214 122 A HN 0.253 nan 8.150 nan 0.000 0.514 123 K N -2.318 118.013 120.400 -0.116 0.000 2.508 123 K HA 0.502 4.861 4.320 0.065 0.000 0.260 123 K C -0.480 176.189 176.600 0.114 0.000 0.949 123 K CA -0.240 56.058 56.287 0.018 0.000 0.834 123 K CB 1.312 33.813 32.500 0.001 0.000 1.365 123 K HN 0.641 nan 8.250 nan 0.000 0.437 124 T N 1.670 116.340 114.554 0.194 0.000 2.855 124 T HA 0.278 4.668 4.350 0.065 0.000 0.322 124 T C -0.492 174.334 174.700 0.210 0.000 1.088 124 T CA 0.443 62.701 62.100 0.264 0.000 1.104 124 T CB 0.194 69.177 68.868 0.192 0.000 0.996 124 T HN 0.525 nan 8.240 nan 0.000 0.549 125 T N 4.055 118.769 114.554 0.265 0.000 3.193 125 T HA 0.396 4.786 4.350 0.065 0.000 0.332 125 T C -2.697 172.111 174.700 0.180 0.000 1.208 125 T CA -0.830 61.380 62.100 0.184 0.000 1.080 125 T CB 2.055 71.011 68.868 0.147 0.000 1.180 125 T HN 0.348 nan 8.240 nan 0.000 0.469 126 P HA 0.369 nan 4.420 nan 0.000 0.274 126 P C -2.810 174.424 177.300 -0.109 0.000 1.246 126 P CA -1.576 61.502 63.100 -0.036 0.000 0.795 126 P CB -0.053 31.652 31.700 0.007 0.000 1.006 127 P HA 0.149 nan 4.420 nan 0.000 0.281 127 P C -0.639 176.545 177.300 -0.194 0.000 1.249 127 P CA -0.328 62.633 63.100 -0.232 0.000 0.810 127 P CB 0.608 32.029 31.700 -0.464 0.000 1.008 128 S N 1.227 116.804 115.700 -0.206 0.000 2.475 128 S HA 0.255 4.764 4.470 0.065 0.000 0.249 128 S C 0.528 174.745 174.600 -0.637 0.000 1.298 128 S CA -0.619 57.362 58.200 -0.365 0.000 1.125 128 S CB -0.220 62.795 63.200 -0.309 0.000 1.054 128 S HN 0.189 nan 8.310 nan 0.000 0.484 129 V N 2.838 122.467 119.914 -0.474 0.000 3.432 129 V HA 0.224 4.383 4.120 0.065 0.000 0.304 129 V C -0.502 175.221 176.094 -0.618 0.000 1.107 129 V CA 0.197 62.250 62.300 -0.411 0.000 1.153 129 V CB -0.121 31.548 31.823 -0.257 0.000 1.072 129 V HN 0.681 nan 8.190 nan 0.000 0.485 130 Y N 0.439 120.727 120.300 -0.021 0.000 2.558 130 Y HA 0.487 5.076 4.550 0.065 0.000 0.333 130 Y C -2.556 173.348 175.900 0.007 0.000 1.125 130 Y CA -2.137 55.962 58.100 -0.000 0.000 1.039 130 Y CB 2.078 40.548 38.460 0.016 0.000 1.331 130 Y HN 0.401 nan 8.280 nan 0.000 0.456 131 P HA 0.456 nan 4.420 nan 0.000 0.278 131 P C -0.841 176.544 177.300 0.142 0.000 1.258 131 P CA -0.349 62.832 63.100 0.135 0.000 0.811 131 P CB 1.918 33.683 31.700 0.110 0.000 1.063 132 L N 0.437 121.743 121.223 0.139 0.000 2.551 132 L HA 0.377 4.756 4.340 0.065 0.000 0.248 132 L C 0.787 177.701 176.870 0.074 0.000 1.509 132 L CA -0.651 54.253 54.840 0.106 0.000 0.842 132 L CB 0.736 42.870 42.059 0.125 0.000 1.087 132 L HN 0.396 nan 8.230 nan 0.000 0.512 133 A N 1.299 124.152 122.820 0.056 0.000 2.275 133 A HA 0.366 4.725 4.320 0.065 0.000 0.276 133 A C -1.333 176.235 177.584 -0.027 0.000 1.232 133 A CA -0.301 51.747 52.037 0.018 0.000 0.814 133 A CB -0.298 18.721 19.000 0.031 0.000 1.145 133 A HN 0.402 nan 8.150 nan 0.000 0.508 134 P HA 0.179 nan 4.420 nan 0.000 0.218 134 P C 0.958 178.207 177.300 -0.085 0.000 1.152 134 P CA 1.793 64.815 63.100 -0.131 0.000 0.826 134 P CB 0.135 31.657 31.700 -0.296 0.000 0.790 135 G N -1.132 107.641 108.800 -0.045 0.000 2.222 135 G HA2 -0.172 3.827 3.960 0.065 0.000 0.218 135 G HA3 -0.172 3.827 3.960 0.065 0.000 0.218 135 G C 0.615 175.518 174.900 0.006 0.000 1.450 135 G CA 0.349 45.437 45.100 -0.020 0.000 1.361 135 G HN 0.291 nan 8.290 nan 0.000 0.474 136 S N -0.294 115.412 115.700 0.009 0.000 2.817 136 S HA 0.767 5.277 4.470 0.065 0.000 0.262 136 S C 0.249 174.916 174.600 0.111 0.000 1.051 136 S CA 1.135 59.378 58.200 0.071 0.000 1.185 136 S CB 1.350 64.593 63.200 0.073 0.000 1.152 136 S HN 2.479 nan 8.310 nan 0.000 0.653 137 A N 0.812 123.634 122.820 0.003 0.000 2.401 137 A HA 0.685 5.044 4.320 0.065 0.000 0.313 137 A C -0.680 176.827 177.584 -0.129 0.000 1.013 137 A CA -0.136 51.898 52.037 -0.006 0.000 1.034 137 A CB -0.027 19.052 19.000 0.131 0.000 1.324 137 A HN 1.094 nan 8.150 nan 0.000 0.366 138 A N 2.311 124.944 122.820 -0.312 0.000 2.279 138 A HA 0.597 4.956 4.320 0.065 0.000 0.306 138 A C 0.670 178.168 177.584 -0.143 0.000 1.300 138 A CA -0.302 51.578 52.037 -0.262 0.000 0.925 138 A CB 0.244 18.999 19.000 -0.408 0.000 1.152 138 A HN 0.743 nan 8.150 nan 0.000 0.544 139 Q N 1.215 120.978 119.800 -0.061 0.000 2.462 139 Q HA 0.030 4.409 4.340 0.065 0.000 0.224 139 Q C 0.226 176.223 176.000 -0.005 0.000 0.911 139 Q CA 0.648 56.450 55.803 -0.003 0.000 0.925 139 Q CB -0.797 27.953 28.738 0.020 0.000 1.063 139 Q HN 0.729 nan 8.270 nan 0.000 0.572 140 T N 4.148 118.690 114.554 -0.021 0.000 2.397 140 T HA -0.058 4.331 4.350 0.065 0.000 0.222 140 T C -0.048 174.645 174.700 -0.012 0.000 1.150 140 T CA 0.282 62.372 62.100 -0.017 0.000 2.243 140 T CB -0.885 67.967 68.868 -0.028 0.000 1.078 140 T HN 0.243 nan 8.240 nan 0.000 0.436 141 N N 0.740 119.442 118.700 0.003 0.000 6.746 141 N HA -0.185 4.594 4.740 0.065 0.000 0.415 141 N C 0.098 175.621 175.510 0.021 0.000 0.941 141 N CA 1.021 54.077 53.050 0.011 0.000 1.510 141 N CB -0.837 37.653 38.487 0.004 0.000 0.796 141 N HN 0.794 nan 8.380 nan 0.000 0.371 142 S N -0.016 115.700 115.700 0.027 0.000 2.405 142 S HA 0.611 5.120 4.470 0.065 0.000 0.291 142 S C 0.525 175.141 174.600 0.027 0.000 1.137 142 S CA -0.090 58.136 58.200 0.043 0.000 1.061 142 S CB -0.540 62.688 63.200 0.047 0.000 1.001 142 S HN 0.715 nan 8.310 nan 0.000 0.507 143 M N 0.590 120.203 119.600 0.020 0.000 3.241 143 M HA 0.410 4.929 4.480 0.065 0.000 0.225 143 M C -2.176 174.082 176.300 -0.070 0.000 0.705 143 M CA -1.100 54.191 55.300 -0.015 0.000 0.868 143 M CB 0.732 33.315 32.600 -0.028 0.000 1.443 143 M HN 0.412 nan 8.290 nan 0.000 0.588 144 V N 0.626 120.475 119.914 -0.108 0.000 2.971 144 V HA 0.886 5.045 4.120 0.065 0.000 0.309 144 V C -1.163 174.822 176.094 -0.181 0.000 1.130 144 V CA -0.000 62.187 62.300 -0.188 0.000 0.964 144 V CB 2.743 34.389 31.823 -0.295 0.000 1.029 144 V HN 1.027 nan 8.190 nan 0.000 0.427 145 T N 7.053 121.492 114.554 -0.191 0.000 2.779 145 T HA 0.715 5.104 4.350 0.065 0.000 0.280 145 T C -0.589 174.020 174.700 -0.152 0.000 0.987 145 T CA -0.353 61.647 62.100 -0.168 0.000 0.966 145 T CB 0.969 69.758 68.868 -0.132 0.000 0.933 145 T HN 0.554 nan 8.240 nan 0.000 0.442 146 L N 1.606 122.735 121.223 -0.158 0.000 2.309 146 L HA 0.967 5.346 4.340 0.065 0.000 0.261 146 L C 0.429 177.291 176.870 -0.013 0.000 1.021 146 L CA -1.071 53.722 54.840 -0.079 0.000 0.823 146 L CB 2.373 44.374 42.059 -0.096 0.000 1.366 146 L HN 0.876 nan 8.230 nan 0.000 0.423 147 G N -0.520 108.408 108.800 0.213 0.000 2.606 147 G HA2 0.560 4.559 3.960 0.065 0.000 0.300 147 G HA3 0.560 4.559 3.960 0.065 0.000 0.300 147 G C -2.286 172.861 174.900 0.412 0.000 1.360 147 G CA -0.331 45.013 45.100 0.406 0.000 0.783 147 G HN 0.580 nan 8.290 nan 0.000 0.484 148 c N 0.001 118.780 118.600 0.300 0.000 2.608 148 c HA 0.682 5.292 4.570 0.065 0.000 0.325 148 c C -0.259 173.898 174.090 0.111 0.000 1.147 148 c CA -0.532 55.862 56.329 0.109 0.000 1.359 148 c CB 0.582 43.008 42.510 -0.139 0.000 1.912 148 c HN 0.757 nan 8.230 nan 0.000 0.466 149 L N 4.846 126.145 121.223 0.126 0.000 2.282 149 L HA 0.750 5.129 4.340 0.065 0.000 0.288 149 L C -0.874 176.037 176.870 0.068 0.000 1.033 149 L CA -0.208 54.723 54.840 0.153 0.000 0.807 149 L CB 1.086 43.293 42.059 0.247 0.000 1.209 149 L HN 0.539 nan 8.230 nan 0.000 0.423 150 V N 4.816 124.766 119.914 0.060 0.000 2.284 150 V HA 0.346 4.505 4.120 0.065 0.000 0.274 150 V C -0.027 176.135 176.094 0.113 0.000 1.023 150 V CA -0.762 61.528 62.300 -0.017 0.000 0.808 150 V CB 0.838 32.592 31.823 -0.114 0.000 1.035 150 V HN 0.656 nan 8.190 nan 0.000 0.445 151 K N 3.152 123.597 120.400 0.075 0.000 2.253 151 K HA 0.577 4.936 4.320 0.065 0.000 0.277 151 K C 0.740 177.433 176.600 0.154 0.000 1.053 151 K CA 0.274 56.651 56.287 0.151 0.000 0.892 151 K CB 1.319 33.931 32.500 0.187 0.000 1.102 151 K HN 1.092 nan 8.250 nan 0.000 0.469 152 G N 3.947 112.878 108.800 0.218 0.000 2.734 152 G HA2 -0.233 3.766 3.960 0.065 0.000 0.277 152 G HA3 -0.233 3.766 3.960 0.065 0.000 0.277 152 G C -0.961 174.085 174.900 0.243 0.000 1.099 152 G CA 0.150 45.355 45.100 0.175 0.000 1.218 152 G HN 0.636 nan 8.290 nan 0.000 0.554 153 Y N -1.688 118.661 120.300 0.081 0.000 2.638 153 Y HA 0.850 5.434 4.550 0.056 0.000 0.339 153 Y C 0.336 176.407 175.900 0.285 0.000 1.084 153 Y CA -2.082 56.028 58.100 0.017 0.000 1.068 153 Y CB 0.973 39.248 38.460 -0.307 0.000 1.294 153 Y HN 0.273 nan 8.280 nan 0.000 0.480 154 F N 1.349 121.421 119.950 0.203 0.000 2.463 154 F HA 0.527 5.097 4.527 0.072 0.000 0.271 154 F C -2.207 173.678 175.800 0.141 0.000 0.888 154 F CA -0.629 57.458 58.000 0.146 0.000 1.149 154 F CB -0.159 38.922 39.000 0.135 0.000 1.071 154 F HN 0.369 nan 8.300 nan 0.000 0.802 155 P HA 0.023 nan 4.420 nan 0.000 0.269 155 P C 0.044 177.104 177.300 -0.401 0.000 1.209 155 P CA 0.441 63.243 63.100 -0.495 0.000 0.776 155 P CB 1.198 32.798 31.700 -0.167 0.000 0.876 156 E N 2.934 122.830 120.200 -0.506 0.000 2.150 156 E HA -0.037 4.352 4.350 0.065 0.000 0.193 156 E C -1.339 175.153 176.600 -0.180 0.000 0.985 156 E CA 0.685 56.802 56.400 -0.471 0.000 0.814 156 E CB -2.167 27.283 29.700 -0.416 0.000 0.752 156 E HN 0.427 nan 8.360 nan 0.000 0.466 157 P HA 0.039 nan 4.420 nan 0.000 0.263 157 P C -1.049 176.229 177.300 -0.037 0.000 1.195 157 P CA 0.224 63.274 63.100 -0.083 0.000 0.762 157 P CB 1.309 32.947 31.700 -0.103 0.000 0.799 158 V N 2.593 122.492 119.914 -0.025 0.000 3.178 158 V HA 0.810 4.969 4.120 0.065 0.000 0.302 158 V C -1.252 174.803 176.094 -0.065 0.000 1.262 158 V CA -0.247 62.027 62.300 -0.044 0.000 1.030 158 V CB 2.670 34.438 31.823 -0.092 0.000 1.074 158 V HN 0.730 nan 8.190 nan 0.000 0.438 159 T N 2.338 116.837 114.554 -0.092 0.000 3.032 159 T HA 0.712 5.101 4.350 0.065 0.000 0.312 159 T C -1.787 172.839 174.700 -0.122 0.000 1.078 159 T CA -0.433 61.616 62.100 -0.085 0.000 1.028 159 T CB 1.504 70.332 68.868 -0.066 0.000 1.091 159 T HN 0.920 nan 8.240 nan 0.000 0.457 160 V N 4.850 124.690 119.914 -0.124 0.000 2.380 160 V HA 0.568 4.727 4.120 0.065 0.000 0.286 160 V C 0.623 176.602 176.094 -0.192 0.000 1.015 160 V CA -0.656 61.526 62.300 -0.197 0.000 0.834 160 V CB 1.299 32.996 31.823 -0.209 0.000 1.009 160 V HN 1.190 nan 8.190 nan 0.000 0.428 161 T N 0.170 114.598 114.554 -0.210 0.000 2.927 161 T HA 0.634 5.023 4.350 0.065 0.000 0.281 161 T C -0.897 173.658 174.700 -0.241 0.000 0.998 161 T CA -0.609 61.418 62.100 -0.121 0.000 1.019 161 T CB 1.556 70.387 68.868 -0.062 0.000 1.061 161 T HN 0.469 nan 8.240 nan 0.000 0.518 162 W N 2.029 123.309 121.300 -0.033 0.000 2.296 162 W HA 0.500 5.195 4.660 0.059 0.000 0.316 162 W C 0.493 177.000 176.519 -0.020 0.000 1.022 162 W CA -0.352 56.977 57.345 -0.027 0.000 1.324 162 W CB 0.349 29.793 29.460 -0.027 0.000 1.227 162 W HN 1.026 nan 8.180 nan 0.000 0.409 163 N N 3.640 122.446 118.700 0.177 0.000 2.522 163 N HA -0.245 4.534 4.740 0.065 0.000 0.281 163 N C 0.037 175.587 175.510 0.066 0.000 1.267 163 N CA 0.887 54.005 53.050 0.114 0.000 0.675 163 N CB -0.288 38.286 38.487 0.144 0.000 0.890 163 N HN 0.603 nan 8.380 nan 0.000 0.542 164 S N 1.004 116.719 115.700 0.025 0.000 3.367 164 S HA -0.188 4.321 4.470 0.065 0.000 0.375 164 S C 1.555 176.168 174.600 0.022 0.000 0.962 164 S CA 1.814 60.020 58.200 0.010 0.000 1.229 164 S CB -1.900 61.305 63.200 0.009 0.000 0.905 164 S HN 1.638 nan 8.310 nan 0.000 0.482 165 G N 0.084 108.906 108.800 0.036 0.000 2.200 165 G HA2 -0.411 3.588 3.960 0.065 0.000 0.267 165 G HA3 -0.411 3.588 3.960 0.065 0.000 0.267 165 G C 1.022 175.950 174.900 0.046 0.000 0.993 165 G CA 1.217 46.343 45.100 0.045 0.000 0.701 165 G HN 1.567 nan 8.290 nan 0.000 0.524 166 S N -1.405 114.326 115.700 0.051 0.000 2.414 166 S HA 0.320 4.829 4.470 0.065 0.000 0.227 166 S C 0.937 175.560 174.600 0.037 0.000 1.022 166 S CA 0.498 58.720 58.200 0.038 0.000 0.958 166 S CB 0.294 63.516 63.200 0.035 0.000 0.797 166 S HN 0.332 nan 8.310 nan 0.000 0.493 167 L N 3.074 124.331 121.223 0.057 0.000 2.295 167 L HA 0.431 4.810 4.340 0.065 0.000 0.281 167 L C 0.979 177.868 176.870 0.032 0.000 1.018 167 L CA 0.064 54.924 54.840 0.034 0.000 0.841 167 L CB 1.226 43.297 42.059 0.020 0.000 1.218 167 L HN 0.475 nan 8.230 nan 0.000 0.424 168 S N 0.422 116.125 115.700 0.005 0.000 2.460 168 S HA 0.001 4.510 4.470 0.065 0.000 0.226 168 S C 0.938 175.508 174.600 -0.050 0.000 1.057 168 S CA -0.113 58.081 58.200 -0.010 0.000 0.948 168 S CB 0.025 63.218 63.200 -0.012 0.000 0.822 168 S HN 0.506 nan 8.310 nan 0.000 0.512 169 S N 2.362 118.034 115.700 -0.047 0.000 2.986 169 S HA 0.392 4.901 4.470 0.065 0.000 0.334 169 S C 1.093 175.651 174.600 -0.070 0.000 0.946 169 S CA 0.593 58.762 58.200 -0.053 0.000 1.968 169 S CB -1.123 62.054 63.200 -0.039 0.000 1.320 169 S HN 1.267 nan 8.310 nan 0.000 0.662 170 G N 1.111 109.867 108.800 -0.074 0.000 2.135 170 G HA2 -0.201 3.798 3.960 0.065 0.000 0.183 170 G HA3 -0.201 3.798 3.960 0.065 0.000 0.183 170 G C 0.007 174.891 174.900 -0.026 0.000 1.004 170 G CA -0.173 44.910 45.100 -0.028 0.000 0.677 170 G HN 0.776 nan 8.290 nan 0.000 0.512 171 V N 1.281 121.124 119.914 -0.119 0.000 2.732 171 V HA 0.655 4.814 4.120 0.065 0.000 0.297 171 V C 0.109 176.120 176.094 -0.139 0.000 1.060 171 V CA -0.412 61.822 62.300 -0.110 0.000 1.038 171 V CB 0.944 32.758 31.823 -0.015 0.000 1.003 171 V HN 0.373 nan 8.190 nan 0.000 0.481 172 H N 4.037 123.008 119.070 -0.165 0.000 3.108 172 H HA 0.273 4.867 4.556 0.063 0.000 0.301 172 H C -0.366 174.709 175.328 -0.422 0.000 1.139 172 H CA -0.590 55.296 56.048 -0.270 0.000 1.552 172 H CB 1.482 31.022 29.762 -0.371 0.000 1.663 172 H HN 0.660 nan 8.280 nan 0.000 0.517 173 T N 2.706 117.171 114.554 -0.148 0.000 2.882 173 T HA 0.319 4.708 4.350 0.065 0.000 0.287 173 T C -0.121 174.488 174.700 -0.152 0.000 1.014 173 T CA -0.063 61.959 62.100 -0.130 0.000 1.049 173 T CB 0.532 69.398 68.868 -0.003 0.000 1.001 173 T HN 0.153 nan 8.240 nan 0.000 0.525 174 F N 1.187 121.210 119.950 0.122 0.000 2.546 174 F HA 0.460 5.015 4.527 0.045 0.000 0.320 174 F C -2.103 173.754 175.800 0.094 0.000 1.076 174 F CA -2.860 55.205 58.000 0.107 0.000 0.928 174 F CB 0.623 39.688 39.000 0.108 0.000 1.189 174 F HN 0.279 nan 8.300 nan 0.000 0.465 175 P HA 0.238 nan 4.420 nan 0.000 0.266 175 P C -0.578 176.838 177.300 0.194 0.000 1.215 175 P CA -0.030 63.187 63.100 0.196 0.000 0.763 175 P CB 0.396 32.186 31.700 0.150 0.000 0.806 176 A N 3.441 126.378 122.820 0.196 0.000 2.475 176 A HA 0.372 4.732 4.320 0.065 0.000 0.239 176 A C 0.376 178.096 177.584 0.226 0.000 1.087 176 A CA 0.049 52.228 52.037 0.237 0.000 0.779 176 A CB -0.026 19.134 19.000 0.267 0.000 1.036 176 A HN 0.402 nan 8.150 nan 0.000 0.506 177 V N -0.994 119.055 119.914 0.225 0.000 3.145 177 V HA 0.802 4.961 4.120 0.065 0.000 0.311 177 V C -0.247 175.856 176.094 0.014 0.000 1.238 177 V CA -0.864 61.505 62.300 0.116 0.000 1.066 177 V CB 1.579 33.436 31.823 0.056 0.000 1.144 177 V HN 0.937 nan 8.190 nan 0.000 0.465 178 L N 1.760 122.906 121.223 -0.128 0.000 2.562 178 L HA 0.536 4.915 4.340 0.065 0.000 0.266 178 L C -1.449 175.308 176.870 -0.188 0.000 0.949 178 L CA -0.136 54.493 54.840 -0.351 0.000 0.879 178 L CB 1.710 43.467 42.059 -0.504 0.000 1.278 178 L HN 0.991 nan 8.230 nan 0.000 0.404 179 Q N 4.342 124.045 119.800 -0.162 0.000 2.444 179 Q HA 0.312 4.691 4.340 0.065 0.000 0.251 179 Q C -0.875 175.066 176.000 -0.098 0.000 0.939 179 Q CA 0.102 55.845 55.803 -0.100 0.000 0.740 179 Q CB 1.667 30.371 28.738 -0.057 0.000 1.308 179 Q HN 0.735 nan 8.270 nan 0.000 0.461 180 S N 4.127 119.764 115.700 -0.106 0.000 4.221 180 S HA -0.075 4.434 4.470 0.065 0.000 0.464 180 S C -0.680 173.837 174.600 -0.139 0.000 0.832 180 S CA 0.515 58.655 58.200 -0.101 0.000 1.171 180 S CB -1.425 61.731 63.200 -0.072 0.000 0.743 180 S HN 0.916 nan 8.310 nan 0.000 0.608 181 D N -0.061 120.237 120.400 -0.171 0.000 2.781 181 D HA -0.154 4.526 4.640 0.065 0.000 0.221 181 D C -0.272 175.908 176.300 -0.201 0.000 1.224 181 D CA 1.821 55.669 54.000 -0.253 0.000 0.625 181 D CB -1.017 39.547 40.800 -0.394 0.000 0.987 181 D HN 0.827 nan 8.370 nan 0.000 0.402 182 L N 0.005 121.146 121.223 -0.137 0.000 2.591 182 L HA 0.411 4.790 4.340 0.065 0.000 0.257 182 L C -1.551 175.202 176.870 -0.196 0.000 0.935 182 L CA -0.830 53.994 54.840 -0.027 0.000 0.873 182 L CB 1.560 43.606 42.059 -0.020 0.000 1.397 182 L HN -0.056 nan 8.230 nan 0.000 0.414 183 Y N 1.198 121.363 120.300 -0.225 0.000 2.528 183 Y HA 0.821 5.404 4.550 0.056 0.000 0.335 183 Y C 0.268 176.112 175.900 -0.093 0.000 1.093 183 Y CA -0.673 57.261 58.100 -0.276 0.000 1.134 183 Y CB 2.315 40.399 38.460 -0.625 0.000 1.253 183 Y HN 0.544 nan 8.280 nan 0.000 0.478 184 T N 3.614 118.309 114.554 0.235 0.000 3.032 184 T HA 0.673 5.062 4.350 0.065 0.000 0.312 184 T C -1.893 172.964 174.700 0.263 0.000 1.078 184 T CA -0.597 61.655 62.100 0.253 0.000 1.028 184 T CB 0.533 69.495 68.868 0.158 0.000 1.091 184 T HN 0.798 nan 8.240 nan 0.000 0.457 185 L N 3.259 124.648 121.223 0.276 0.000 2.518 185 L HA 0.934 5.313 4.340 0.065 0.000 0.257 185 L C -1.518 175.485 176.870 0.221 0.000 0.980 185 L CA -0.502 54.494 54.840 0.259 0.000 0.837 185 L CB 2.087 44.314 42.059 0.280 0.000 1.410 185 L HN 0.883 nan 8.230 nan 0.000 0.410 186 S N 1.461 117.329 115.700 0.281 0.000 2.550 186 S HA 0.728 5.237 4.470 0.065 0.000 0.270 186 S C -0.990 173.748 174.600 0.230 0.000 1.145 186 S CA -0.484 57.861 58.200 0.243 0.000 0.852 186 S CB 1.681 65.040 63.200 0.265 0.000 1.119 186 S HN 0.873 nan 8.310 nan 0.000 0.465 187 S N 0.289 116.079 115.700 0.150 0.000 2.801 187 S HA 0.936 5.445 4.470 0.065 0.000 0.312 187 S C -0.931 173.789 174.600 0.199 0.000 1.112 187 S CA 0.034 58.287 58.200 0.087 0.000 0.943 187 S CB 1.404 64.740 63.200 0.227 0.000 1.269 187 S HN 1.881 nan 8.310 nan 0.000 0.558 188 S N 0.223 116.027 115.700 0.174 0.000 2.560 188 S HA 0.501 5.010 4.470 0.065 0.000 0.283 188 S C -1.872 172.543 174.600 -0.308 0.000 1.141 188 S CA -0.518 57.674 58.200 -0.013 0.000 0.902 188 S CB 1.001 64.155 63.200 -0.076 0.000 1.104 188 S HN 0.939 nan 8.310 nan 0.000 0.454 189 V N 4.131 123.641 119.914 -0.673 0.000 2.487 189 V HA 0.822 4.981 4.120 0.065 0.000 0.298 189 V C -0.454 175.392 176.094 -0.415 0.000 1.028 189 V CA -0.049 61.821 62.300 -0.717 0.000 0.860 189 V CB 1.866 32.873 31.823 -1.360 0.000 0.991 189 V HN 1.138 nan 8.190 nan 0.000 0.427 190 T N 5.353 119.755 114.554 -0.253 0.000 2.853 190 T HA 0.544 4.933 4.350 0.065 0.000 0.317 190 T C 0.116 174.728 174.700 -0.147 0.000 1.059 190 T CA -0.184 61.807 62.100 -0.181 0.000 0.954 190 T CB 0.787 69.580 68.868 -0.125 0.000 0.994 190 T HN 0.993 nan 8.240 nan 0.000 0.479 191 V N 0.936 120.761 119.914 -0.148 0.000 3.781 191 V HA 0.686 4.845 4.120 0.065 0.000 0.271 191 V C -2.306 173.757 176.094 -0.053 0.000 0.951 191 V CA -1.957 60.284 62.300 -0.099 0.000 0.896 191 V CB -0.377 31.390 31.823 -0.092 0.000 1.224 191 V HN 0.638 nan 8.190 nan 0.000 0.403 192 P HA 0.303 nan 4.420 nan 0.000 0.286 192 P C 0.720 178.039 177.300 0.032 0.000 1.261 192 P CA 0.176 63.277 63.100 0.001 0.000 0.821 192 P CB 1.612 33.316 31.700 0.007 0.000 1.013 193 S N 0.749 116.471 115.700 0.037 0.000 2.574 193 S HA -0.265 4.244 4.470 0.065 0.000 0.307 193 S C 1.244 175.931 174.600 0.146 0.000 1.244 193 S CA 2.314 60.557 58.200 0.072 0.000 1.144 193 S CB -2.115 61.117 63.200 0.054 0.000 1.130 193 S HN 0.862 nan 8.310 nan 0.000 0.444 194 T N 1.812 116.441 114.554 0.124 0.000 2.738 194 T HA 0.222 4.611 4.350 0.065 0.000 0.293 194 T C -0.254 174.595 174.700 0.247 0.000 0.913 194 T CA -0.814 61.377 62.100 0.152 0.000 1.103 194 T CB -0.382 68.528 68.868 0.069 0.000 0.880 194 T HN 0.323 nan 8.240 nan 0.000 0.526 195 W N 4.688 125.982 121.300 -0.010 0.000 2.534 195 W HA 0.204 4.905 4.660 0.068 0.000 0.340 195 W C 1.092 177.608 176.519 -0.005 0.000 1.352 195 W CA -0.882 56.458 57.345 -0.008 0.000 1.305 195 W CB -0.870 28.588 29.460 -0.004 0.000 1.299 195 W HN 0.644 nan 8.180 nan 0.000 0.572 196 R N 4.070 124.688 120.500 0.197 0.000 2.527 196 R HA 0.350 4.729 4.340 0.065 0.000 0.243 196 R C -1.708 174.653 176.300 0.103 0.000 1.206 196 R CA -1.810 54.358 56.100 0.113 0.000 1.134 196 R CB -0.042 30.302 30.300 0.074 0.000 1.347 196 R HN 0.073 nan 8.270 nan 0.000 0.580 197 P HA 0.068 nan 4.420 nan 0.000 0.252 197 P C -0.208 177.132 177.300 0.066 0.000 1.727 197 P CA 0.316 63.451 63.100 0.058 0.000 1.134 197 P CB 0.634 32.357 31.700 0.038 0.000 1.876 198 S N 2.436 118.188 115.700 0.087 0.000 2.448 198 S HA -0.235 4.275 4.470 0.065 0.000 0.247 198 S C 1.574 176.217 174.600 0.072 0.000 1.033 198 S CA 1.420 59.670 58.200 0.084 0.000 1.003 198 S CB -0.435 62.824 63.200 0.097 0.000 0.786 198 S HN 0.523 nan 8.310 nan 0.000 0.495 199 E N 0.020 120.258 120.200 0.063 0.000 2.277 199 E HA -0.266 4.123 4.350 0.065 0.000 0.216 199 E C 1.928 178.558 176.600 0.051 0.000 1.068 199 E CA 1.916 58.347 56.400 0.052 0.000 0.866 199 E CB -0.798 28.927 29.700 0.041 0.000 0.749 199 E HN 0.637 nan 8.360 nan 0.000 0.465 200 T N 0.917 115.503 114.554 0.052 0.000 2.809 200 T HA -0.004 4.385 4.350 0.065 0.000 0.260 200 T C 1.129 175.871 174.700 0.070 0.000 1.039 200 T CA 0.368 62.499 62.100 0.052 0.000 1.141 200 T CB -0.230 68.665 68.868 0.044 0.000 0.869 200 T HN -0.058 nan 8.240 nan 0.000 0.437 201 V N 4.138 124.103 119.914 0.085 0.000 2.539 201 V HA 0.080 4.239 4.120 0.065 0.000 0.294 201 V C 0.398 176.586 176.094 0.157 0.000 0.994 201 V CA 0.345 62.724 62.300 0.132 0.000 1.169 201 V CB -1.197 30.703 31.823 0.128 0.000 0.898 201 V HN 0.581 nan 8.190 nan 0.000 0.471 202 T N 2.444 117.095 114.554 0.162 0.000 2.809 202 T HA 0.321 4.711 4.350 0.065 0.000 0.284 202 T C -0.212 174.517 174.700 0.047 0.000 0.992 202 T CA -0.621 61.536 62.100 0.095 0.000 0.957 202 T CB 1.179 70.072 68.868 0.041 0.000 0.942 202 T HN 0.822 nan 8.240 nan 0.000 0.439 203 c N 5.883 124.418 118.600 -0.107 0.000 2.158 203 c HA 0.359 4.968 4.570 0.065 0.000 0.350 203 c C 0.396 174.255 174.090 -0.385 0.000 1.064 203 c CA -1.129 54.895 56.329 -0.507 0.000 1.507 203 c CB -1.974 39.962 42.510 -0.956 0.000 1.934 203 c HN 0.830 nan 8.230 nan 0.000 0.479 204 N N 3.319 121.846 118.700 -0.289 0.000 2.518 204 N HA 0.421 5.200 4.740 0.065 0.000 0.266 204 N C -0.769 174.597 175.510 -0.240 0.000 1.196 204 N CA -0.326 52.602 53.050 -0.203 0.000 0.947 204 N CB 1.581 39.992 38.487 -0.127 0.000 1.098 204 N HN 0.504 nan 8.380 nan 0.000 0.450 205 V N 0.367 120.166 119.914 -0.191 0.000 2.789 205 V HA 0.641 4.800 4.120 0.065 0.000 0.311 205 V C -0.742 175.270 176.094 -0.135 0.000 1.073 205 V CA -0.779 61.407 62.300 -0.190 0.000 0.921 205 V CB 1.875 33.564 31.823 -0.224 0.000 1.009 205 V HN 0.884 nan 8.190 nan 0.000 0.426 206 A N 3.058 125.806 122.820 -0.121 0.000 2.343 206 A HA 0.806 5.165 4.320 0.065 0.000 0.316 206 A C -0.889 176.677 177.584 -0.031 0.000 1.104 206 A CA -0.392 51.600 52.037 -0.074 0.000 0.768 206 A CB 0.886 19.843 19.000 -0.073 0.000 1.213 206 A HN 0.979 nan 8.150 nan 0.000 0.456 207 H N 5.489 124.478 119.070 -0.136 0.000 3.239 207 H HA 0.216 4.809 4.556 0.061 0.000 0.320 207 H C -2.206 173.075 175.328 -0.079 0.000 1.074 207 H CA -1.322 54.646 56.048 -0.133 0.000 1.553 207 H CB 2.260 31.919 29.762 -0.172 0.000 1.752 207 H HN 0.516 nan 8.280 nan 0.000 0.513 208 P HA -0.212 nan 4.420 nan 0.000 0.219 208 P C 0.626 177.774 177.300 -0.253 0.000 1.153 208 P CA 1.283 64.225 63.100 -0.263 0.000 0.865 208 P CB 0.089 31.637 31.700 -0.254 0.000 0.788 209 A N -0.206 122.361 122.820 -0.422 0.000 3.077 209 A HA 0.430 4.789 4.320 0.065 0.000 0.255 209 A C 1.082 178.673 177.584 0.012 0.000 1.728 209 A CA 0.524 52.465 52.037 -0.160 0.000 1.383 209 A CB -1.169 17.777 19.000 -0.091 0.000 1.097 209 A HN 0.337 nan 8.150 nan 0.000 0.634 210 S N -2.024 113.670 115.700 -0.009 0.000 2.765 210 S HA -0.167 4.342 4.470 0.065 0.000 0.266 210 S C 0.368 174.991 174.600 0.038 0.000 1.302 210 S CA 0.892 59.105 58.200 0.023 0.000 1.274 210 S CB -2.556 60.665 63.200 0.034 0.000 1.559 210 S HN 1.552 nan 8.310 nan 0.000 0.658 211 S N -0.045 115.697 115.700 0.070 0.000 2.726 211 S HA 0.864 5.373 4.470 0.065 0.000 0.308 211 S C -0.771 173.830 174.600 0.002 0.000 1.115 211 S CA 0.387 58.611 58.200 0.041 0.000 0.965 211 S CB 2.093 65.324 63.200 0.052 0.000 1.145 211 S HN 0.879 nan 8.310 nan 0.000 0.532 212 T N 2.039 116.575 114.554 -0.029 0.000 4.307 212 T HA 0.193 4.582 4.350 0.065 0.000 0.313 212 T C -0.723 173.938 174.700 -0.065 0.000 0.710 212 T CA -0.642 61.427 62.100 -0.052 0.000 0.920 212 T CB 0.995 69.836 68.868 -0.045 0.000 1.155 212 T HN 0.504 nan 8.240 nan 0.000 0.468 213 K N 1.386 121.730 120.400 -0.093 0.000 2.918 213 K HA 0.883 5.242 4.320 0.065 0.000 0.318 213 K C -0.172 176.369 176.600 -0.097 0.000 0.995 213 K CA -0.554 55.675 56.287 -0.096 0.000 1.187 213 K CB 0.529 32.953 32.500 -0.128 0.000 1.413 213 K HN 0.323 nan 8.250 nan 0.000 0.556 214 V N -1.121 118.732 119.914 -0.101 0.000 3.249 214 V HA 0.257 4.416 4.120 0.065 0.000 0.268 214 V C -1.861 174.182 176.094 -0.084 0.000 1.840 214 V CA -0.738 61.505 62.300 -0.095 0.000 1.002 214 V CB 2.257 34.043 31.823 -0.062 0.000 1.310 214 V HN 0.912 nan 8.190 nan 0.000 0.473 215 D N -0.186 120.173 120.400 -0.068 0.000 2.779 215 D HA 0.697 5.376 4.640 0.065 0.000 0.331 215 D C -1.736 174.571 176.300 0.012 0.000 1.331 215 D CA -0.268 53.713 54.000 -0.031 0.000 0.866 215 D CB 1.923 42.697 40.800 -0.044 0.000 1.409 215 D HN 0.771 nan 8.370 nan 0.000 0.486 216 K N -0.422 120.002 120.400 0.040 0.000 2.536 216 K HA 0.746 5.105 4.320 0.065 0.000 0.269 216 K C -1.092 175.557 176.600 0.083 0.000 0.965 216 K CA -1.073 55.251 56.287 0.063 0.000 0.860 216 K CB 2.159 34.688 32.500 0.048 0.000 1.423 216 K HN -0.039 nan 8.250 nan 0.000 0.438 217 K N 1.083 121.537 120.400 0.090 0.000 2.258 217 K HA 0.454 4.814 4.320 0.065 0.000 0.236 217 K C -0.073 176.572 176.600 0.076 0.000 1.008 217 K CA -0.855 55.485 56.287 0.088 0.000 0.869 217 K CB 1.642 34.200 32.500 0.096 0.000 1.171 217 K HN 0.765 nan 8.250 nan 0.000 0.447 218 I N 0.000 120.613 120.570 0.072 0.000 2.984 218 I HA 0.000 4.209 4.170 0.065 0.000 0.288 218 I CA 0.000 61.344 61.300 0.074 0.000 1.566 218 I CB 0.000 38.039 38.000 0.065 0.000 1.214 218 I HN 0.000 nan 8.210 nan 0.000 0.494