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 1c5d_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLLESGPG LVQPSQTLSL TcTVSGFPLT TNGVSWVRQP PGKGLEWIAA DATA SEQUENCE ISSGGSPYYN SALKSRLSIN RDTSKSQVFL KMNSLQTEDT AIYFcTREDG DATA SEQUENCE WNYFDYWGPG TMVTVSSAQT TAPSVYPLAP GCGDTTSSTV TLGcLVKGYF DATA SEQUENCE PEPVTVTWNS GALSSDVHTF PAVLQSGLYT LTSSVTSSTW PSQTVTcNVA DATA SEQUENCE HPASSTKVDK KLER 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 0.000 176.542 176.600 -0.096 0.000 1.382 1 E CA 0.000 56.369 56.400 -0.052 0.000 0.976 1 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 2 V N 2.262 122.059 119.914 -0.195 0.000 2.470 2 V HA 0.291 4.411 4.120 0.000 0.000 0.276 2 V C 0.111 176.028 176.094 -0.295 0.000 1.040 2 V CA 0.417 62.546 62.300 -0.285 0.000 1.008 2 V CB 0.519 31.873 31.823 -0.781 0.000 0.990 2 V HN 0.069 nan 8.190 nan 0.000 0.477 3 K N 4.298 124.650 120.400 -0.080 0.000 2.536 3 K HA 0.860 5.180 4.320 0.000 0.000 0.269 3 K C -1.714 174.896 176.600 0.018 0.000 0.965 3 K CA -0.538 55.734 56.287 -0.026 0.000 0.860 3 K CB 2.372 34.848 32.500 -0.039 0.000 1.423 3 K HN 0.470 nan 8.250 nan 0.000 0.438 4 L N 1.526 122.778 121.223 0.048 0.000 2.445 4 L HA 0.631 4.971 4.340 0.000 0.000 0.262 4 L C -1.720 175.159 176.870 0.015 0.000 0.974 4 L CA -0.768 54.083 54.840 0.018 0.000 0.822 4 L CB 1.810 43.904 42.059 0.058 0.000 1.339 4 L HN 0.338 nan 8.230 nan 0.000 0.409 5 L N 2.062 123.271 121.223 -0.023 0.000 2.439 5 L HA 0.576 4.916 4.340 0.000 0.000 0.270 5 L C -0.826 176.047 176.870 0.005 0.000 0.972 5 L CA -0.384 54.458 54.840 0.002 0.000 0.836 5 L CB 1.826 43.885 42.059 -0.000 0.000 1.255 5 L HN 0.544 nan 8.230 nan 0.000 0.404 6 E N 2.080 122.306 120.200 0.044 0.000 2.283 6 E HA 0.710 5.060 4.350 0.000 0.000 0.278 6 E C -0.644 176.031 176.600 0.125 0.000 1.027 6 E CA -0.180 56.303 56.400 0.139 0.000 0.843 6 E CB 1.346 31.171 29.700 0.209 0.000 1.062 6 E HN 0.563 nan 8.360 nan 0.000 0.401 7 S N 0.937 116.732 115.700 0.159 0.000 2.536 7 S HA 0.908 5.378 4.470 0.000 0.000 0.271 7 S C -0.288 174.356 174.600 0.074 0.000 1.134 7 S CA -0.333 57.919 58.200 0.087 0.000 0.897 7 S CB 1.876 65.116 63.200 0.066 0.000 1.094 7 S HN 0.822 nan 8.310 nan 0.000 0.473 8 G N 1.361 110.174 108.800 0.021 0.000 2.347 8 G HA2 0.468 4.428 3.960 0.000 0.000 0.303 8 G HA3 0.468 4.428 3.960 0.000 0.000 0.303 8 G C -3.451 171.423 174.900 -0.043 0.000 1.481 8 G CA -0.789 44.303 45.100 -0.013 0.000 0.914 8 G HN 0.732 nan 8.290 nan 0.000 0.638 9 P HA 0.224 nan 4.420 nan 0.000 0.258 9 P C 0.947 178.204 177.300 -0.072 0.000 1.172 9 P CA 0.716 63.783 63.100 -0.055 0.000 0.762 9 P CB 0.763 32.432 31.700 -0.052 0.000 0.764 10 G N 2.849 111.609 108.800 -0.066 0.000 3.233 10 G HA2 0.231 4.191 3.960 0.000 0.000 0.227 10 G HA3 0.231 4.191 3.960 0.000 0.000 0.227 10 G C 0.002 174.860 174.900 -0.070 0.000 1.175 10 G CA -0.034 45.021 45.100 -0.076 0.000 0.781 10 G HN 0.488 nan 8.290 nan 0.000 0.542 11 L N 1.006 122.203 121.223 -0.043 0.000 2.470 11 L HA 0.637 4.977 4.340 0.000 0.000 0.268 11 L C -1.422 175.454 176.870 0.009 0.000 0.964 11 L CA -0.659 54.178 54.840 -0.004 0.000 0.839 11 L CB 2.392 44.479 42.059 0.046 0.000 1.276 11 L HN -0.127 nan 8.230 nan 0.000 0.403 12 V N 2.857 122.784 119.914 0.021 0.000 2.971 12 V HA 0.401 4.521 4.120 0.000 0.000 0.309 12 V C -0.640 175.475 176.094 0.035 0.000 1.130 12 V CA -0.860 61.445 62.300 0.008 0.000 0.964 12 V CB 2.121 33.923 31.823 -0.035 0.000 1.029 12 V HN 0.710 nan 8.190 nan 0.000 0.427 13 Q N 3.418 123.231 119.800 0.023 0.000 2.288 13 Q HA 0.315 4.655 4.340 0.000 0.000 0.254 13 Q C -2.428 173.582 176.000 0.016 0.000 0.932 13 Q CA -1.751 54.068 55.803 0.027 0.000 0.902 13 Q CB 1.320 30.068 28.738 0.017 0.000 1.203 13 Q HN 0.433 nan 8.270 nan 0.000 0.415 14 P HA -0.154 nan 4.420 nan 0.000 0.261 14 P C -0.145 177.157 177.300 0.003 0.000 1.165 14 P CA 0.867 63.977 63.100 0.015 0.000 0.759 14 P CB 0.682 32.393 31.700 0.019 0.000 0.772 15 S N -0.927 114.771 115.700 -0.003 0.000 2.765 15 S HA -0.128 4.342 4.470 0.000 0.000 0.266 15 S C 0.455 175.043 174.600 -0.020 0.000 1.302 15 S CA 0.860 59.054 58.200 -0.011 0.000 1.274 15 S CB -0.968 62.227 63.200 -0.008 0.000 1.559 15 S HN 0.618 nan 8.310 nan 0.000 0.658 16 Q N 1.218 121.005 119.800 -0.021 0.000 2.227 16 Q HA 0.453 4.793 4.340 0.000 0.000 0.245 16 Q C 0.211 176.182 176.000 -0.048 0.000 0.926 16 Q CA 0.151 55.935 55.803 -0.031 0.000 0.895 16 Q CB 0.934 29.657 28.738 -0.025 0.000 1.230 16 Q HN 0.328 nan 8.270 nan 0.000 0.450 17 T N 2.557 117.076 114.554 -0.059 0.000 2.889 17 T HA 0.364 4.714 4.350 0.000 0.000 0.291 17 T C 0.001 174.640 174.700 -0.102 0.000 0.995 17 T CA -0.638 61.413 62.100 -0.082 0.000 1.092 17 T CB 0.281 69.101 68.868 -0.080 0.000 0.954 17 T HN 0.307 nan 8.240 nan 0.000 0.506 18 L N 0.703 121.840 121.223 -0.143 0.000 2.334 18 L HA 0.840 5.180 4.340 0.000 0.000 0.275 18 L C -0.179 176.574 176.870 -0.195 0.000 1.036 18 L CA -0.875 53.856 54.840 -0.181 0.000 0.807 18 L CB 0.971 42.874 42.059 -0.259 0.000 1.231 18 L HN 0.410 nan 8.230 nan 0.000 0.438 19 S N 3.337 118.935 115.700 -0.171 0.000 2.640 19 S HA 0.815 5.285 4.470 0.000 0.000 0.320 19 S C -0.480 174.034 174.600 -0.144 0.000 1.097 19 S CA -0.328 57.786 58.200 -0.143 0.000 1.092 19 S CB 0.450 63.595 63.200 -0.092 0.000 0.988 19 S HN 0.640 nan 8.310 nan 0.000 0.470 20 L N 2.400 123.510 121.223 -0.188 0.000 2.301 20 L HA 0.719 5.059 4.340 0.000 0.000 0.264 20 L C -0.073 176.842 176.870 0.074 0.000 1.016 20 L CA -0.337 54.411 54.840 -0.153 0.000 0.821 20 L CB 2.563 44.349 42.059 -0.456 0.000 1.346 20 L HN 0.444 nan 8.230 nan 0.000 0.429 21 T N 0.264 114.967 114.554 0.247 0.000 2.912 21 T HA 0.357 4.707 4.350 0.000 0.000 0.299 21 T C -1.699 173.242 174.700 0.403 0.000 1.052 21 T CA -0.383 61.933 62.100 0.359 0.000 0.996 21 T CB 1.525 70.570 68.868 0.295 0.000 1.070 21 T HN 0.636 nan 8.240 nan 0.000 0.465 22 c N 3.691 122.437 118.600 0.243 0.000 2.340 22 c HA 0.772 5.342 4.570 0.000 0.000 0.323 22 c C -0.014 173.996 174.090 -0.133 0.000 1.260 22 c CA -0.216 56.085 56.329 -0.046 0.000 1.464 22 c CB -0.411 41.799 42.510 -0.501 0.000 2.156 22 c HN 0.891 nan 8.230 nan 0.000 0.476 23 T N 5.424 119.915 114.554 -0.104 0.000 2.767 23 T HA 0.479 4.829 4.350 0.000 0.000 0.284 23 T C 0.016 174.613 174.700 -0.171 0.000 0.973 23 T CA -0.216 61.806 62.100 -0.130 0.000 0.996 23 T CB 1.371 70.194 68.868 -0.076 0.000 0.927 23 T HN 0.643 nan 8.240 nan 0.000 0.456 24 V N 2.616 122.376 119.914 -0.256 0.000 2.863 24 V HA 0.510 4.630 4.120 0.000 0.000 0.307 24 V C 0.727 176.544 176.094 -0.462 0.000 1.061 24 V CA -0.001 62.038 62.300 -0.435 0.000 1.024 24 V CB 1.974 33.404 31.823 -0.655 0.000 1.049 24 V HN 0.972 nan 8.190 nan 0.000 0.471 25 S N 2.037 117.395 115.700 -0.570 0.000 3.853 25 S HA 0.321 4.791 4.470 0.000 0.000 0.186 25 S C 1.360 175.738 174.600 -0.370 0.000 0.956 25 S CA 0.421 58.404 58.200 -0.362 0.000 1.468 25 S CB 0.109 63.196 63.200 -0.188 0.000 0.854 25 S HN 1.002 nan 8.310 nan 0.000 0.807 26 G N 2.016 110.708 108.800 -0.181 0.000 3.297 26 G HA2 0.341 4.301 3.960 0.000 0.000 0.225 26 G HA3 0.341 4.301 3.960 0.000 0.000 0.225 26 G C -0.278 174.671 174.900 0.082 0.000 1.171 26 G CA 0.549 45.613 45.100 -0.060 0.000 1.652 26 G HN 0.499 nan 8.290 nan 0.000 0.564 27 F N -2.657 117.244 119.950 -0.082 0.000 2.746 27 F HA 0.613 5.140 4.527 0.000 0.000 0.311 27 F C -3.182 172.587 175.800 -0.051 0.000 1.135 27 F CA -3.006 54.958 58.000 -0.061 0.000 0.954 27 F CB 0.936 39.898 39.000 -0.063 0.000 1.276 27 F HN -0.109 nan 8.300 nan 0.000 0.440 28 P HA 0.373 nan 4.420 nan 0.000 0.292 28 P C -0.069 177.321 177.300 0.151 0.000 1.283 28 P CA -0.480 62.650 63.100 0.049 0.000 0.835 28 P CB 2.183 33.908 31.700 0.042 0.000 1.017 29 L N 1.862 123.116 121.223 0.052 0.000 2.551 29 L HA -0.054 4.286 4.340 0.000 0.000 0.228 29 L C 2.413 179.330 176.870 0.077 0.000 1.153 29 L CA 1.781 56.675 54.840 0.089 0.000 0.851 29 L CB -1.429 40.640 42.059 0.016 0.000 0.959 29 L HN 0.506 nan 8.230 nan 0.000 0.451 30 T N -3.222 111.369 114.554 0.060 0.000 3.023 30 T HA -0.090 4.260 4.350 0.000 0.000 0.266 30 T C 1.475 176.208 174.700 0.055 0.000 1.093 30 T CA 1.436 63.565 62.100 0.049 0.000 1.129 30 T CB -0.141 68.747 68.868 0.033 0.000 0.899 30 T HN 0.400 nan 8.240 nan 0.000 0.491 31 T N -1.396 113.201 114.554 0.071 0.000 3.170 31 T HA 0.413 4.763 4.350 0.000 0.000 0.288 31 T C 0.081 174.814 174.700 0.055 0.000 0.992 31 T CA -0.797 61.336 62.100 0.056 0.000 0.909 31 T CB -0.008 68.888 68.868 0.046 0.000 1.133 31 T HN 0.178 nan 8.240 nan 0.000 0.530 32 N N 0.282 119.036 118.700 0.090 0.000 2.242 32 N HA 0.573 5.313 4.740 0.000 0.000 0.292 32 N C -0.811 174.742 175.510 0.072 0.000 1.125 32 N CA -0.493 52.591 53.050 0.057 0.000 0.783 32 N CB 2.365 40.933 38.487 0.134 0.000 1.558 32 N HN 0.390 nan 8.380 nan 0.000 0.472 33 G N -0.039 108.774 108.800 0.021 0.000 2.410 33 G HA2 0.601 4.561 3.960 0.000 0.000 0.330 33 G HA3 0.601 4.561 3.960 0.000 0.000 0.330 33 G C -0.746 174.192 174.900 0.064 0.000 1.142 33 G CA -0.285 44.857 45.100 0.070 0.000 0.902 33 G HN 0.279 nan 8.290 nan 0.000 0.491 34 V N 0.452 120.413 119.914 0.078 0.000 2.735 34 V HA 0.696 4.816 4.120 0.000 0.000 0.310 34 V C 0.005 176.110 176.094 0.017 0.000 1.061 34 V CA -0.625 61.669 62.300 -0.011 0.000 0.913 34 V CB 1.958 33.737 31.823 -0.074 0.000 1.005 34 V HN 0.771 nan 8.190 nan 0.000 0.428 35 S N 1.984 117.612 115.700 -0.120 0.000 2.599 35 S HA 0.722 5.192 4.470 0.000 0.000 0.294 35 S C -1.762 172.687 174.600 -0.252 0.000 1.094 35 S CA -0.521 57.675 58.200 -0.006 0.000 0.931 35 S CB 1.548 64.818 63.200 0.117 0.000 1.093 35 S HN 0.609 nan 8.310 nan 0.000 0.488 36 W N 1.360 122.602 121.300 -0.097 0.000 2.632 36 W HA 0.680 5.341 4.660 0.000 0.000 0.328 36 W C -1.135 175.335 176.519 -0.082 0.000 1.044 36 W CA -0.448 56.862 57.345 -0.059 0.000 1.225 36 W CB 1.550 31.012 29.460 0.004 0.000 1.396 36 W HN 0.303 nan 8.180 nan 0.000 0.499 37 V N 4.233 124.334 119.914 0.312 0.000 2.709 37 V HA 0.571 4.691 4.120 0.000 0.000 0.308 37 V C -0.327 175.951 176.094 0.307 0.000 1.062 37 V CA -1.255 61.220 62.300 0.293 0.000 0.901 37 V CB 1.797 33.840 31.823 0.367 0.000 1.003 37 V HN 0.581 nan 8.190 nan 0.000 0.425 38 R N 3.336 123.882 120.500 0.076 0.000 2.778 38 R HA 0.822 5.162 4.340 0.000 0.000 0.277 38 R C -0.959 175.298 176.300 -0.071 0.000 0.977 38 R CA -0.832 55.108 56.100 -0.266 0.000 0.950 38 R CB 2.261 32.087 30.300 -0.790 0.000 1.165 38 R HN 0.673 nan 8.270 nan 0.000 0.474 39 Q N 3.168 122.910 119.800 -0.095 0.000 2.350 39 Q HA 0.362 4.702 4.340 0.000 0.000 0.255 39 Q C -2.493 173.499 176.000 -0.014 0.000 0.951 39 Q CA -2.319 53.497 55.803 0.022 0.000 0.751 39 Q CB 2.317 31.146 28.738 0.152 0.000 1.296 39 Q HN 0.514 nan 8.270 nan 0.000 0.453 40 P HA 0.091 nan 4.420 nan 0.000 0.272 40 P C -2.657 174.663 177.300 0.033 0.000 1.248 40 P CA -1.083 62.026 63.100 0.014 0.000 0.799 40 P CB -0.341 31.376 31.700 0.029 0.000 0.997 41 P HA 0.145 nan 4.420 nan 0.000 0.281 41 P C 0.820 178.150 177.300 0.050 0.000 1.286 41 P CA 0.620 63.749 63.100 0.047 0.000 0.772 41 P CB 0.066 31.800 31.700 0.057 0.000 0.862 42 G N 2.658 111.485 108.800 0.045 0.000 2.217 42 G HA2 -0.198 3.762 3.960 0.000 0.000 0.246 42 G HA3 -0.198 3.762 3.960 0.000 0.000 0.246 42 G C 0.324 175.246 174.900 0.036 0.000 0.990 42 G CA -0.117 45.008 45.100 0.041 0.000 0.627 42 G HN 0.520 nan 8.290 nan 0.000 0.522 43 K N 0.418 120.841 120.400 0.038 0.000 2.502 43 K HA 0.638 4.958 4.320 0.000 0.000 0.252 43 K C 0.884 177.506 176.600 0.037 0.000 1.043 43 K CA -0.079 56.230 56.287 0.037 0.000 0.999 43 K CB 0.789 33.312 32.500 0.039 0.000 1.343 43 K HN 0.288 nan 8.250 nan 0.000 0.513 44 G N 0.259 109.083 108.800 0.041 0.000 2.502 44 G HA2 0.455 4.415 3.960 0.000 0.000 0.305 44 G HA3 0.455 4.415 3.960 0.000 0.000 0.305 44 G C -0.261 174.679 174.900 0.065 0.000 1.190 44 G CA -0.771 44.356 45.100 0.046 0.000 0.933 44 G HN 0.310 nan 8.290 nan 0.000 0.503 45 L N -0.071 121.199 121.223 0.079 0.000 2.426 45 L HA 0.365 4.705 4.340 0.000 0.000 0.271 45 L C 0.553 177.521 176.870 0.163 0.000 1.169 45 L CA 0.073 54.992 54.840 0.131 0.000 0.836 45 L CB 0.757 42.909 42.059 0.155 0.000 1.112 45 L HN 0.586 nan 8.230 nan 0.000 0.465 46 E N 2.456 122.767 120.200 0.185 0.000 2.283 46 E HA 0.124 4.474 4.350 0.000 0.000 0.258 46 E C -1.557 175.203 176.600 0.266 0.000 0.893 46 E CA -0.756 55.767 56.400 0.205 0.000 0.798 46 E CB 0.992 30.768 29.700 0.126 0.000 1.242 46 E HN 0.531 nan 8.360 nan 0.000 0.414 47 W N 8.226 129.636 121.300 0.182 0.000 2.253 47 W HA 0.332 4.992 4.660 0.000 0.000 0.322 47 W C -0.675 175.967 176.519 0.205 0.000 1.342 47 W CA -0.192 57.281 57.345 0.214 0.000 1.218 47 W CB 0.430 30.044 29.460 0.258 0.000 1.205 47 W HN 0.459 nan 8.180 nan 0.000 0.551 48 I N 4.042 124.147 120.570 -0.775 0.000 2.894 48 I HA 0.806 4.976 4.170 0.000 0.000 0.302 48 I C 0.053 175.562 176.117 -1.014 0.000 1.188 48 I CA -1.098 59.738 61.300 -0.773 0.000 1.014 48 I CB 1.211 39.088 38.000 -0.206 0.000 1.242 48 I HN 0.983 nan 8.210 nan 0.000 0.430 49 A N 2.700 125.106 122.820 -0.691 0.000 2.598 49 A HA 0.291 4.611 4.320 0.000 0.000 0.678 49 A C -0.070 177.480 177.584 -0.056 0.000 1.018 49 A CA 0.597 52.525 52.037 -0.181 0.000 1.181 49 A CB -1.380 17.741 19.000 0.201 0.000 3.481 49 A HN 2.710 nan 8.150 nan 0.000 0.561 50 A N 0.980 123.933 122.820 0.222 0.000 2.594 50 A HA 0.734 5.054 4.320 0.000 0.000 0.296 50 A C -0.785 176.976 177.584 0.295 0.000 1.056 50 A CA 0.348 52.637 52.037 0.420 0.000 0.693 50 A CB 0.806 20.283 19.000 0.795 0.000 1.278 50 A HN 2.368 nan 8.150 nan 0.000 0.408 51 I N 1.763 122.483 120.570 0.251 0.000 2.466 51 I HA 0.550 4.720 4.170 0.000 0.000 0.289 51 I C 0.673 176.907 176.117 0.194 0.000 1.026 51 I CA 0.020 61.426 61.300 0.178 0.000 1.078 51 I CB 2.059 40.134 38.000 0.126 0.000 1.249 51 I HN 0.945 nan 8.210 nan 0.000 0.429 52 S N 3.690 119.516 115.700 0.210 0.000 2.626 52 S HA 0.177 4.647 4.470 0.000 0.000 0.257 52 S C 1.115 175.787 174.600 0.121 0.000 1.288 52 S CA 0.100 58.414 58.200 0.190 0.000 0.980 52 S CB 1.025 64.364 63.200 0.233 0.000 0.975 52 S HN 0.693 nan 8.310 nan 0.000 0.577 53 S N -0.164 115.596 115.700 0.098 0.000 2.481 53 S HA 0.096 4.566 4.470 0.000 0.000 0.231 53 S C 1.679 176.321 174.600 0.069 0.000 0.996 53 S CA 0.469 58.714 58.200 0.075 0.000 0.942 53 S CB -0.808 62.426 63.200 0.057 0.000 0.768 53 S HN 0.986 nan 8.310 nan 0.000 0.520 54 G N 0.529 109.375 108.800 0.077 0.000 2.939 54 G HA2 0.428 4.388 3.960 0.000 0.000 0.210 54 G HA3 0.428 4.388 3.960 0.000 0.000 0.210 54 G C 0.922 175.856 174.900 0.057 0.000 1.160 54 G CA -0.001 45.137 45.100 0.063 0.000 0.770 54 G HN 0.979 nan 8.290 nan 0.000 0.543 55 G N -0.532 108.308 108.800 0.066 0.000 2.171 55 G HA2 -0.189 3.771 3.960 0.000 0.000 0.238 55 G HA3 -0.189 3.771 3.960 0.000 0.000 0.238 55 G C 0.193 175.108 174.900 0.026 0.000 1.039 55 G CA 0.342 45.475 45.100 0.056 0.000 0.759 55 G HN 0.739 nan 8.290 nan 0.000 0.501 56 S N 1.129 116.839 115.700 0.016 0.000 2.508 56 S HA 0.766 5.236 4.470 0.000 0.000 0.284 56 S C -2.181 172.273 174.600 -0.243 0.000 1.192 56 S CA -1.144 56.988 58.200 -0.113 0.000 1.070 56 S CB 1.907 65.049 63.200 -0.096 0.000 1.004 56 S HN 0.306 nan 8.310 nan 0.000 0.493 57 P HA 0.455 nan 4.420 nan 0.000 0.296 57 P C -1.821 174.945 177.300 -0.890 0.000 1.301 57 P CA -0.496 62.313 63.100 -0.485 0.000 0.862 57 P CB 0.742 32.256 31.700 -0.310 0.000 1.046 58 Y N 1.056 121.139 120.300 -0.363 0.000 2.470 58 Y HA 0.486 5.036 4.550 0.000 0.000 0.341 58 Y C -0.272 175.437 175.900 -0.319 0.000 1.021 58 Y CA -0.521 57.453 58.100 -0.209 0.000 1.025 58 Y CB 1.800 40.339 38.460 0.133 0.000 1.266 58 Y HN 0.280 nan 8.280 nan 0.000 0.448 59 Y N 0.338 120.855 120.300 0.363 0.000 2.598 59 Y HA 0.347 4.897 4.550 0.000 0.000 0.340 59 Y C 0.100 176.114 175.900 0.190 0.000 1.038 59 Y CA -1.776 56.380 58.100 0.094 0.000 1.100 59 Y CB 1.079 39.563 38.460 0.040 0.000 1.281 59 Y HN 0.562 nan 8.280 nan 0.000 0.488 60 N N 0.446 119.209 118.700 0.105 0.000 2.468 60 N HA -0.025 4.715 4.740 0.000 0.000 0.265 60 N C 0.593 176.266 175.510 0.271 0.000 1.199 60 N CA 0.659 53.900 53.050 0.319 0.000 0.928 60 N CB 1.191 39.764 38.487 0.144 0.000 1.059 60 N HN 0.705 nan 8.380 nan 0.000 0.467 61 S N 3.218 119.087 115.700 0.281 0.000 2.387 61 S HA -0.207 4.263 4.470 0.000 0.000 0.230 61 S C 1.784 176.467 174.600 0.138 0.000 1.035 61 S CA 1.612 59.930 58.200 0.196 0.000 1.014 61 S CB -0.331 62.968 63.200 0.165 0.000 0.836 61 S HN 0.796 nan 8.310 nan 0.000 0.466 62 A N 1.053 123.951 122.820 0.129 0.000 1.933 62 A HA 0.047 4.367 4.320 0.000 0.000 0.218 62 A C 1.830 179.455 177.584 0.068 0.000 1.175 62 A CA 1.123 53.215 52.037 0.091 0.000 0.628 62 A CB -0.449 18.605 19.000 0.091 0.000 0.814 62 A HN 0.517 nan 8.150 nan 0.000 0.444 63 L N -1.545 119.720 121.223 0.070 0.000 2.640 63 L HA 0.158 4.498 4.340 0.000 0.000 0.230 63 L C 1.945 178.810 176.870 -0.008 0.000 1.123 63 L CA -0.107 54.749 54.840 0.026 0.000 0.900 63 L CB -0.209 41.859 42.059 0.016 0.000 1.146 63 L HN 0.234 nan 8.230 nan 0.000 0.484 64 K N 1.404 121.831 120.400 0.045 0.000 2.034 64 K HA -0.278 4.042 4.320 0.000 0.000 0.214 64 K C 2.376 178.903 176.600 -0.123 0.000 1.051 64 K CA 2.304 58.599 56.287 0.013 0.000 0.931 64 K CB -0.175 32.405 32.500 0.133 0.000 0.715 64 K HN 0.400 nan 8.250 nan 0.000 0.446 65 S N 0.841 116.508 115.700 -0.056 0.000 2.407 65 S HA -0.183 4.287 4.470 0.000 0.000 0.235 65 S C 1.319 175.854 174.600 -0.110 0.000 1.036 65 S CA 1.349 59.508 58.200 -0.068 0.000 1.013 65 S CB -0.281 62.901 63.200 -0.029 0.000 0.820 65 S HN 0.417 nan 8.310 nan 0.000 0.476 66 R N 0.279 120.706 120.500 -0.122 0.000 2.633 66 R HA 0.561 4.901 4.340 0.000 0.000 0.348 66 R C -0.691 175.494 176.300 -0.192 0.000 1.100 66 R CA -0.181 55.842 56.100 -0.129 0.000 1.068 66 R CB 0.077 30.329 30.300 -0.079 0.000 1.351 66 R HN 0.326 nan 8.270 nan 0.000 0.575 67 L N 0.403 121.430 121.223 -0.327 0.000 2.371 67 L HA 0.572 4.912 4.340 0.000 0.000 0.262 67 L C -0.546 175.913 176.870 -0.685 0.000 1.006 67 L CA -0.987 53.576 54.840 -0.462 0.000 0.818 67 L CB 2.467 44.224 42.059 -0.503 0.000 1.354 67 L HN 0.081 nan 8.230 nan 0.000 0.415 68 S N 2.900 118.364 115.700 -0.393 0.000 2.652 68 S HA 0.548 5.018 4.470 0.000 0.000 0.273 68 S C -1.419 173.255 174.600 0.123 0.000 1.172 68 S CA -0.564 57.546 58.200 -0.149 0.000 1.009 68 S CB 1.273 64.413 63.200 -0.098 0.000 1.094 68 S HN 0.573 nan 8.310 nan 0.000 0.471 69 I N 4.323 125.133 120.570 0.400 0.000 2.603 69 I HA 0.812 4.982 4.170 0.000 0.000 0.300 69 I C -0.918 175.358 176.117 0.265 0.000 1.017 69 I CA -0.466 61.025 61.300 0.318 0.000 1.098 69 I CB 1.825 40.037 38.000 0.354 0.000 1.279 69 I HN 1.037 nan 8.210 nan 0.000 0.437 70 N N 4.963 123.828 118.700 0.276 0.000 3.179 70 N HA 0.584 5.324 4.740 0.000 0.000 0.250 70 N C -1.679 174.006 175.510 0.291 0.000 1.507 70 N CA -1.078 52.129 53.050 0.262 0.000 0.883 70 N CB 0.969 39.610 38.487 0.256 0.000 1.435 70 N HN 0.618 nan 8.380 nan 0.000 0.532 71 R N -0.461 120.200 120.500 0.268 0.000 2.766 71 R HA 0.471 4.811 4.340 0.000 0.000 0.270 71 R C -1.826 174.651 176.300 0.295 0.000 1.035 71 R CA -0.541 55.634 56.100 0.125 0.000 0.911 71 R CB 1.182 31.478 30.300 -0.007 0.000 1.243 71 R HN 0.691 nan 8.270 nan 0.000 0.460 72 D N 1.077 121.581 120.400 0.173 0.000 2.378 72 D HA 0.111 4.751 4.640 0.000 0.000 0.265 72 D C 0.553 176.889 176.300 0.061 0.000 1.229 72 D CA -0.128 53.998 54.000 0.209 0.000 0.914 72 D CB 1.699 42.710 40.800 0.352 0.000 1.140 72 D HN 0.638 nan 8.370 nan 0.000 0.516 73 T N 1.023 115.605 114.554 0.048 0.000 2.699 73 T HA -0.206 4.144 4.350 0.000 0.000 0.268 73 T C 1.849 176.551 174.700 0.004 0.000 1.036 73 T CA 2.433 64.542 62.100 0.014 0.000 1.147 73 T CB 0.143 69.028 68.868 0.028 0.000 0.862 73 T HN 0.320 nan 8.240 nan 0.000 0.446 74 S N 0.452 116.166 115.700 0.025 0.000 2.378 74 S HA -0.158 4.312 4.470 0.000 0.000 0.221 74 S C 2.031 176.634 174.600 0.005 0.000 1.037 74 S CA 1.969 60.179 58.200 0.017 0.000 1.069 74 S CB -0.496 62.724 63.200 0.032 0.000 1.006 74 S HN 0.597 nan 8.310 nan 0.000 0.423 75 K N 1.546 121.963 120.400 0.028 0.000 2.515 75 K HA 0.070 4.390 4.320 0.000 0.000 0.196 75 K C 0.804 177.386 176.600 -0.030 0.000 1.038 75 K CA 0.742 57.041 56.287 0.019 0.000 0.967 75 K CB -0.102 32.445 32.500 0.078 0.000 0.780 75 K HN 0.733 nan 8.250 nan 0.000 0.483 76 S N -0.245 115.421 115.700 -0.058 0.000 3.783 76 S HA -0.255 4.215 4.470 0.000 0.000 0.360 76 S C -0.691 173.806 174.600 -0.173 0.000 1.006 76 S CA 0.846 58.969 58.200 -0.127 0.000 1.115 76 S CB -2.381 60.719 63.200 -0.167 0.000 0.893 76 S HN 0.442 nan 8.310 nan 0.000 0.475 77 Q N -0.551 119.126 119.800 -0.206 0.000 2.421 77 Q HA 0.837 5.177 4.340 0.000 0.000 0.280 77 Q C -1.041 174.571 176.000 -0.647 0.000 1.085 77 Q CA -1.238 54.343 55.803 -0.369 0.000 0.807 77 Q CB 2.415 30.953 28.738 -0.333 0.000 1.405 77 Q HN 0.334 nan 8.270 nan 0.000 0.419 78 V N 1.997 121.562 119.914 -0.581 0.000 2.448 78 V HA 0.543 4.663 4.120 0.000 0.000 0.295 78 V C -1.076 174.827 176.094 -0.317 0.000 1.025 78 V CA -0.663 61.379 62.300 -0.430 0.000 0.859 78 V CB 0.441 32.199 31.823 -0.110 0.000 0.988 78 V HN 0.584 nan 8.190 nan 0.000 0.431 79 F N 5.046 125.157 119.950 0.268 0.000 2.470 79 F HA 0.850 5.377 4.527 0.000 0.000 0.329 79 F C -0.229 175.638 175.800 0.111 0.000 1.072 79 F CA -1.095 57.021 58.000 0.193 0.000 0.989 79 F CB 1.610 40.657 39.000 0.080 0.000 1.193 79 F HN 0.380 nan 8.300 nan 0.000 0.481 80 L N 2.438 123.678 121.223 0.028 0.000 2.455 80 L HA 0.600 4.940 4.340 0.000 0.000 0.264 80 L C -1.567 175.145 176.870 -0.264 0.000 0.968 80 L CA -0.564 54.123 54.840 -0.255 0.000 0.827 80 L CB 2.034 43.532 42.059 -0.935 0.000 1.317 80 L HN 0.542 nan 8.230 nan 0.000 0.407 81 K N 5.297 125.582 120.400 -0.192 0.000 2.371 81 K HA 0.593 4.913 4.320 0.000 0.000 0.251 81 K C -1.545 174.936 176.600 -0.198 0.000 0.934 81 K CA -0.731 55.445 56.287 -0.186 0.000 0.798 81 K CB 2.604 35.032 32.500 -0.120 0.000 1.204 81 K HN 0.789 nan 8.250 nan 0.000 0.427 82 M N 2.607 122.089 119.600 -0.197 0.000 2.197 82 M HA 0.251 4.731 4.480 0.000 0.000 0.301 82 M C -1.059 175.166 176.300 -0.125 0.000 0.987 82 M CA -0.568 54.634 55.300 -0.164 0.000 0.921 82 M CB 1.451 33.952 32.600 -0.165 0.000 1.569 82 M HN 0.542 nan 8.290 nan 0.000 0.431 83 N N 1.180 119.816 118.700 -0.107 0.000 2.482 83 N HA 0.164 4.904 4.740 0.000 0.000 0.260 83 N C -0.403 175.071 175.510 -0.060 0.000 1.236 83 N CA 0.787 53.789 53.050 -0.081 0.000 0.938 83 N CB 0.703 39.144 38.487 -0.077 0.000 1.128 83 N HN 0.751 nan 8.380 nan 0.000 0.448 84 S N 0.692 116.363 115.700 -0.048 0.000 3.523 84 S HA -0.214 4.256 4.470 0.000 0.000 0.218 84 S C 0.181 174.767 174.600 -0.024 0.000 0.645 84 S CA 0.118 58.299 58.200 -0.032 0.000 1.390 84 S CB -1.612 61.574 63.200 -0.025 0.000 1.199 84 S HN 0.374 nan 8.310 nan 0.000 0.375 85 L N 1.762 122.969 121.223 -0.025 0.000 2.473 85 L HA 0.317 4.657 4.340 0.000 0.000 0.268 85 L C 0.886 177.760 176.870 0.007 0.000 1.215 85 L CA -0.181 54.653 54.840 -0.010 0.000 0.823 85 L CB 0.141 42.190 42.059 -0.017 0.000 1.099 85 L HN 0.627 nan 8.230 nan 0.000 0.483 86 Q N -0.121 119.691 119.800 0.021 0.000 2.495 86 Q HA 0.295 4.635 4.340 0.000 0.000 0.287 86 Q C 0.736 176.762 176.000 0.043 0.000 1.078 86 Q CA -0.607 55.213 55.803 0.028 0.000 0.793 86 Q CB 1.361 30.113 28.738 0.024 0.000 1.459 86 Q HN 0.655 nan 8.270 nan 0.000 0.422 87 T N 0.974 115.557 114.554 0.047 0.000 2.594 87 T HA -0.274 4.076 4.350 0.000 0.000 0.266 87 T C 1.237 175.976 174.700 0.065 0.000 1.070 87 T CA 2.259 64.395 62.100 0.061 0.000 1.166 87 T CB -0.242 68.660 68.868 0.055 0.000 0.862 87 T HN 0.795 nan 8.240 nan 0.000 0.436 88 E N 1.415 121.649 120.200 0.056 0.000 2.492 88 E HA -0.240 4.110 4.350 0.000 0.000 0.204 88 E C 0.760 177.401 176.600 0.068 0.000 1.073 88 E CA 1.272 57.706 56.400 0.057 0.000 0.887 88 E CB -0.284 29.444 29.700 0.047 0.000 0.813 88 E HN 0.425 nan 8.360 nan 0.000 0.562 89 D N 1.240 121.688 120.400 0.081 0.000 2.366 89 D HA -0.028 4.612 4.640 0.000 0.000 0.205 89 D C 0.588 176.987 176.300 0.166 0.000 1.022 89 D CA 0.867 54.937 54.000 0.118 0.000 0.868 89 D CB 0.227 41.085 40.800 0.097 0.000 0.953 89 D HN 0.320 nan 8.370 nan 0.000 0.514 90 T N -0.413 114.216 114.554 0.126 0.000 2.928 90 T HA 0.476 4.826 4.350 0.000 0.000 0.305 90 T C 0.078 174.856 174.700 0.131 0.000 1.035 90 T CA -0.037 62.146 62.100 0.138 0.000 1.145 90 T CB 1.180 70.109 68.868 0.103 0.000 0.963 90 T HN 0.119 nan 8.240 nan 0.000 0.545 91 A N 3.499 126.417 122.820 0.164 0.000 2.441 91 A HA 0.506 4.826 4.320 0.000 0.000 0.295 91 A C -0.986 176.631 177.584 0.055 0.000 0.992 91 A CA -1.031 51.032 52.037 0.042 0.000 0.603 91 A CB 0.384 19.322 19.000 -0.103 0.000 1.385 91 A HN 0.892 nan 8.150 nan 0.000 0.470 92 I N 0.498 121.024 120.570 -0.073 0.000 2.440 92 I HA 0.402 4.572 4.170 0.000 0.000 0.294 92 I C -1.058 174.897 176.117 -0.270 0.000 0.995 92 I CA -0.240 60.993 61.300 -0.112 0.000 1.306 92 I CB 0.955 38.804 38.000 -0.251 0.000 1.407 92 I HN 0.579 nan 8.210 nan 0.000 0.501 93 Y N 4.986 125.203 120.300 -0.138 0.000 2.328 93 Y HA 0.469 5.019 4.550 0.000 0.000 0.337 93 Y C -0.326 175.606 175.900 0.053 0.000 0.966 93 Y CA -0.511 57.639 58.100 0.083 0.000 1.136 93 Y CB 1.278 39.818 38.460 0.134 0.000 1.170 93 Y HN 0.271 nan 8.280 nan 0.000 0.470 94 F N 2.070 122.263 119.950 0.406 0.000 2.483 94 F HA 0.668 5.195 4.527 0.000 0.000 0.329 94 F C -0.003 175.834 175.800 0.061 0.000 1.064 94 F CA -1.054 57.129 58.000 0.306 0.000 0.986 94 F CB 1.441 40.742 39.000 0.501 0.000 1.218 94 F HN 0.529 nan 8.300 nan 0.000 0.484 95 c N 0.407 118.980 118.600 -0.045 0.000 2.482 95 c HA 0.890 5.460 4.570 0.000 0.000 0.317 95 c C -0.528 173.309 174.090 -0.422 0.000 1.197 95 c CA -0.413 55.540 56.329 -0.626 0.000 1.432 95 c CB 0.738 42.530 42.510 -1.196 0.000 2.062 95 c HN 0.933 nan 8.230 nan 0.000 0.471 96 T N 2.001 116.164 114.554 -0.652 0.000 2.883 96 T HA 0.796 5.146 4.350 0.000 0.000 0.301 96 T C -0.601 173.789 174.700 -0.516 0.000 1.158 96 T CA -0.510 61.131 62.100 -0.765 0.000 1.007 96 T CB 1.524 69.328 68.868 -1.773 0.000 1.186 96 T HN 1.111 nan 8.240 nan 0.000 0.499 97 R N 1.885 122.199 120.500 -0.310 0.000 2.758 97 R HA 0.685 5.025 4.340 0.000 0.000 0.265 97 R C 0.792 177.063 176.300 -0.048 0.000 1.016 97 R CA -0.612 55.380 56.100 -0.180 0.000 1.040 97 R CB 0.915 31.003 30.300 -0.354 0.000 1.152 97 R HN 0.698 nan 8.270 nan 0.000 0.503 98 E N 0.631 120.780 120.200 -0.085 0.000 2.280 98 E HA -0.098 4.252 4.350 0.000 0.000 0.197 98 E C -0.071 176.231 176.600 -0.497 0.000 0.913 98 E CA 0.863 57.106 56.400 -0.263 0.000 0.995 98 E CB 0.007 29.638 29.700 -0.115 0.000 0.991 98 E HN 0.911 nan 8.360 nan 0.000 0.484 99 D N 0.259 120.472 120.400 -0.312 0.000 2.304 99 D HA -0.274 4.366 4.640 0.000 0.000 0.162 99 D C 1.131 177.297 176.300 -0.223 0.000 1.458 99 D CA 3.613 57.469 54.000 -0.239 0.000 1.334 99 D CB -1.594 39.074 40.800 -0.220 0.000 1.250 99 D HN 0.822 nan 8.370 nan 0.000 0.458 100 G N -0.032 108.487 108.800 -0.468 0.000 2.436 100 G HA2 -0.305 3.655 3.960 0.000 0.000 0.204 100 G HA3 -0.305 3.655 3.960 0.000 0.000 0.204 100 G C 0.828 175.745 174.900 0.030 0.000 1.026 100 G CA 0.887 45.880 45.100 -0.179 0.000 0.658 100 G HN 0.408 nan 8.290 nan 0.000 0.499 101 W N 1.594 122.739 121.300 -0.258 0.000 3.103 101 W HA 0.218 4.878 4.660 0.000 0.000 0.258 101 W C -0.196 176.277 176.519 -0.075 0.000 1.001 101 W CA 1.095 58.394 57.345 -0.076 0.000 1.940 101 W CB 0.351 29.770 29.460 -0.068 0.000 1.116 101 W HN 0.261 nan 8.180 nan 0.000 0.600 102 N N 0.820 119.493 118.700 -0.044 0.000 2.420 102 N HA 0.153 4.893 4.740 0.000 0.000 0.249 102 N C -1.595 173.769 175.510 -0.244 0.000 1.033 102 N CA -0.022 52.960 53.050 -0.113 0.000 0.944 102 N CB 0.270 38.720 38.487 -0.062 0.000 1.113 102 N HN -0.102 nan 8.380 nan 0.000 0.502 103 Y N 1.317 121.513 120.300 -0.173 0.000 2.323 103 Y HA 0.315 4.865 4.550 0.000 0.000 0.331 103 Y C 0.247 176.096 175.900 -0.084 0.000 1.092 103 Y CA -1.029 56.949 58.100 -0.203 0.000 1.150 103 Y CB 0.544 38.744 38.460 -0.434 0.000 1.200 103 Y HN 0.381 nan 8.280 nan 0.000 0.472 104 F N 1.455 121.326 119.950 -0.132 0.000 3.048 104 F HA -0.285 4.242 4.527 0.000 0.000 0.269 104 F C 1.069 176.783 175.800 -0.144 0.000 0.960 104 F CA 0.690 58.524 58.000 -0.276 0.000 0.909 104 F CB -1.861 36.997 39.000 -0.237 0.000 0.837 104 F HN 0.625 nan 8.300 nan 0.000 0.768 105 D N -1.240 119.150 120.400 -0.018 0.000 2.183 105 D HA -0.088 4.552 4.640 0.000 0.000 0.205 105 D C 0.485 176.695 176.300 -0.149 0.000 0.962 105 D CA 1.066 54.991 54.000 -0.126 0.000 0.849 105 D CB -0.267 40.322 40.800 -0.353 0.000 0.978 105 D HN 0.312 nan 8.370 nan 0.000 0.488 106 Y N -0.517 119.806 120.300 0.037 0.000 2.328 106 Y HA 0.433 4.983 4.550 0.000 0.000 0.337 106 Y C -0.298 175.617 175.900 0.025 0.000 1.008 106 Y CA -1.107 57.043 58.100 0.084 0.000 1.129 106 Y CB 0.920 39.383 38.460 0.005 0.000 1.185 106 Y HN -0.143 nan 8.280 nan 0.000 0.476 107 W N 0.609 121.986 121.300 0.128 0.000 2.894 107 W HA 0.744 5.404 4.660 0.000 0.000 0.345 107 W C 0.291 176.880 176.519 0.117 0.000 1.152 107 W CA -1.046 56.333 57.345 0.056 0.000 1.089 107 W CB 1.153 30.588 29.460 -0.041 0.000 1.454 107 W HN 0.649 nan 8.180 nan 0.000 0.589 108 G N 0.376 109.439 108.800 0.438 0.000 2.601 108 G HA2 0.471 4.431 3.960 0.000 0.000 0.317 108 G HA3 0.471 4.431 3.960 0.000 0.000 0.317 108 G C -1.942 173.189 174.900 0.386 0.000 1.246 108 G CA -1.162 44.117 45.100 0.298 0.000 1.012 108 G HN 0.232 nan 8.290 nan 0.000 0.494 109 P HA 0.101 nan 4.420 nan 0.000 0.221 109 P C 0.943 178.310 177.300 0.112 0.000 1.150 109 P CA 1.460 64.676 63.100 0.194 0.000 0.800 109 P CB 0.144 31.896 31.700 0.088 0.000 0.787 110 G N -0.124 108.650 108.800 -0.043 0.000 2.692 110 G HA2 0.039 3.999 3.960 0.000 0.000 0.686 110 G HA3 0.039 3.999 3.960 0.000 0.000 0.686 110 G C -0.522 174.243 174.900 -0.226 0.000 1.243 110 G CA -0.371 44.434 45.100 -0.492 0.000 0.782 110 G HN 0.459 nan 8.290 nan 0.000 0.625 111 T N -0.103 114.376 114.554 -0.125 0.000 2.848 111 T HA 0.689 5.039 4.350 0.000 0.000 0.285 111 T C 0.400 175.099 174.700 -0.002 0.000 0.995 111 T CA -0.906 61.173 62.100 -0.035 0.000 0.970 111 T CB 1.776 70.662 68.868 0.029 0.000 0.976 111 T HN 0.755 nan 8.240 nan 0.000 0.441 112 M N 3.410 122.989 119.600 -0.034 0.000 2.188 112 M HA 0.334 4.814 4.480 0.000 0.000 0.354 112 M C -1.003 175.297 176.300 -0.001 0.000 1.342 112 M CA -0.362 54.931 55.300 -0.012 0.000 1.117 112 M CB 0.876 33.438 32.600 -0.064 0.000 1.670 112 M HN 0.624 nan 8.290 nan 0.000 0.466 113 V N 4.506 124.456 119.914 0.060 0.000 2.447 113 V HA 0.334 4.454 4.120 0.000 0.000 0.292 113 V C -0.290 175.822 176.094 0.029 0.000 1.021 113 V CA -0.764 61.532 62.300 -0.007 0.000 0.850 113 V CB 1.942 33.689 31.823 -0.128 0.000 1.005 113 V HN 0.875 nan 8.190 nan 0.000 0.426 114 T N 3.527 118.071 114.554 -0.016 0.000 2.749 114 T HA 0.440 4.790 4.350 0.000 0.000 0.287 114 T C -0.065 174.666 174.700 0.051 0.000 0.970 114 T CA -0.476 61.630 62.100 0.010 0.000 0.980 114 T CB 1.647 70.464 68.868 -0.084 0.000 0.924 114 T HN 0.251 nan 8.240 nan 0.000 0.456 115 V N 3.819 123.782 119.914 0.081 0.000 2.313 115 V HA 0.452 4.572 4.120 0.000 0.000 0.252 115 V C 0.408 176.577 176.094 0.124 0.000 1.112 115 V CA 0.137 62.486 62.300 0.081 0.000 0.984 115 V CB 0.079 31.939 31.823 0.061 0.000 1.157 115 V HN 1.016 nan 8.190 nan 0.000 0.493 116 S N 2.982 118.782 115.700 0.166 0.000 2.732 116 S HA 0.538 5.008 4.470 0.000 0.000 0.293 116 S C 0.750 175.427 174.600 0.128 0.000 1.159 116 S CA -0.013 58.304 58.200 0.196 0.000 0.847 116 S CB 2.427 65.887 63.200 0.434 0.000 1.169 116 S HN 0.410 nan 8.310 nan 0.000 0.501 117 S N 0.026 115.763 115.700 0.062 0.000 2.520 117 S HA 0.499 4.969 4.470 0.000 0.000 0.219 117 S C 0.720 175.303 174.600 -0.029 0.000 1.028 117 S CA 0.291 58.502 58.200 0.018 0.000 0.921 117 S CB -0.211 62.984 63.200 -0.008 0.000 0.844 117 S HN 0.944 nan 8.310 nan 0.000 0.495 118 A N 1.230 123.971 122.820 -0.132 0.000 2.521 118 A HA 0.374 4.694 4.320 0.000 0.000 0.237 118 A C 0.244 177.745 177.584 -0.137 0.000 1.087 118 A CA 0.379 52.210 52.037 -0.343 0.000 0.777 118 A CB 0.076 18.448 19.000 -1.047 0.000 1.035 118 A HN 0.406 nan 8.150 nan 0.000 0.510 119 Q N -0.666 119.060 119.800 -0.125 0.000 2.215 119 Q HA 0.496 4.836 4.340 0.000 0.000 0.256 119 Q C 0.245 176.358 176.000 0.188 0.000 0.972 119 Q CA 0.145 55.979 55.803 0.051 0.000 0.889 119 Q CB 1.511 30.259 28.738 0.017 0.000 1.281 119 Q HN 0.826 nan 8.270 nan 0.000 0.456 120 T N 0.424 115.133 114.554 0.259 0.000 2.769 120 T HA 0.300 4.650 4.350 0.000 0.000 0.293 120 T C -0.593 174.259 174.700 0.253 0.000 0.931 120 T CA -0.153 62.149 62.100 0.337 0.000 1.139 120 T CB -0.175 68.840 68.868 0.245 0.000 0.881 120 T HN 0.463 nan 8.240 nan 0.000 0.532 121 T N 5.329 120.060 114.554 0.295 0.000 2.791 121 T HA 0.644 4.994 4.350 0.000 0.000 0.288 121 T C 0.436 175.206 174.700 0.116 0.000 0.999 121 T CA -0.526 61.679 62.100 0.174 0.000 0.952 121 T CB 1.028 69.978 68.868 0.137 0.000 0.938 121 T HN 0.990 nan 8.240 nan 0.000 0.444 122 A N 6.266 129.130 122.820 0.074 0.000 2.466 122 A HA 0.548 4.868 4.320 0.000 0.000 0.238 122 A C -1.679 175.857 177.584 -0.079 0.000 1.074 122 A CA -0.912 51.114 52.037 -0.019 0.000 0.774 122 A CB -0.150 18.874 19.000 0.039 0.000 1.015 122 A HN 0.525 nan 8.150 nan 0.000 0.498 123 P HA 0.328 nan 4.420 nan 0.000 0.318 123 P C -0.465 176.767 177.300 -0.113 0.000 1.309 123 P CA -0.360 62.686 63.100 -0.089 0.000 0.736 123 P CB 0.723 32.291 31.700 -0.219 0.000 1.440 124 S N -1.011 114.581 115.700 -0.180 0.000 2.680 124 S HA 0.293 4.763 4.470 0.000 0.000 0.262 124 S C -0.759 173.496 174.600 -0.575 0.000 1.138 124 S CA -0.527 57.444 58.200 -0.383 0.000 1.072 124 S CB 0.571 63.529 63.200 -0.404 0.000 1.097 124 S HN 0.140 nan 8.310 nan 0.000 0.468 125 V N 4.894 124.521 119.914 -0.477 0.000 2.406 125 V HA 0.476 4.596 4.120 0.000 0.000 0.272 125 V C -0.960 174.902 176.094 -0.386 0.000 1.043 125 V CA -0.293 61.791 62.300 -0.359 0.000 0.915 125 V CB -0.129 31.572 31.823 -0.203 0.000 0.988 125 V HN 0.730 nan 8.190 nan 0.000 0.466 126 Y N 5.424 125.740 120.300 0.026 0.000 2.509 126 Y HA 0.620 5.170 4.550 0.000 0.000 0.341 126 Y C -2.305 173.626 175.900 0.053 0.000 1.038 126 Y CA -3.220 54.902 58.100 0.037 0.000 1.089 126 Y CB 1.647 40.129 38.460 0.038 0.000 1.241 126 Y HN 0.426 nan 8.280 nan 0.000 0.468 127 P HA 0.232 nan 4.420 nan 0.000 0.276 127 P C -1.040 176.350 177.300 0.151 0.000 1.244 127 P CA -0.314 62.894 63.100 0.179 0.000 0.801 127 P CB 0.892 32.693 31.700 0.167 0.000 1.006 128 L N 1.477 122.774 121.223 0.124 0.000 2.433 128 L HA 0.604 4.944 4.340 0.000 0.000 0.256 128 L C -0.304 176.559 176.870 -0.012 0.000 1.063 128 L CA -0.423 54.456 54.840 0.065 0.000 0.922 128 L CB -0.088 42.017 42.059 0.076 0.000 1.238 128 L HN 0.397 nan 8.230 nan 0.000 0.466 129 A N 3.989 126.811 122.820 0.004 0.000 2.374 129 A HA 1.004 5.324 4.320 0.000 0.000 0.317 129 A C -2.383 175.207 177.584 0.009 0.000 1.094 129 A CA -1.005 51.011 52.037 -0.034 0.000 0.765 129 A CB 0.845 19.912 19.000 0.111 0.000 1.268 129 A HN 0.410 nan 8.150 nan 0.000 0.438 130 P HA 0.656 nan 4.420 nan 0.000 0.275 130 P C 0.275 177.627 177.300 0.086 0.000 1.266 130 P CA 0.471 63.592 63.100 0.036 0.000 0.793 130 P CB 1.036 32.756 31.700 0.033 0.000 1.074 131 G N -1.956 106.882 108.800 0.064 0.000 2.351 131 G HA2 0.193 4.153 3.960 0.000 0.000 0.279 131 G HA3 0.193 4.153 3.960 0.000 0.000 0.279 131 G C -1.066 173.858 174.900 0.040 0.000 1.297 131 G CA -0.144 44.995 45.100 0.065 0.000 0.886 131 G HN 0.641 nan 8.290 nan 0.000 0.493 132 C N 0.439 119.760 119.300 0.035 0.000 3.896 132 C HA 0.318 4.778 4.460 0.000 0.000 0.300 132 C C 2.243 177.245 174.990 0.020 0.000 1.322 132 C CA 1.505 60.537 59.018 0.023 0.000 2.130 132 C CB -2.277 25.473 27.740 0.016 0.000 1.363 132 C HN 2.984 nan 8.230 nan 0.000 0.642 133 G N -0.423 108.391 108.800 0.023 0.000 2.972 133 G HA2 -0.026 3.934 3.960 0.000 0.000 0.265 133 G HA3 -0.026 3.934 3.960 0.000 0.000 0.265 133 G C -0.080 174.835 174.900 0.025 0.000 1.506 133 G CA 1.030 46.142 45.100 0.020 0.000 1.016 133 G HN 1.729 nan 8.290 nan 0.000 0.563 134 D N -1.121 119.292 120.400 0.021 0.000 9.888 134 D HA -0.003 4.637 4.640 0.000 0.000 0.356 134 D C 1.141 177.456 176.300 0.026 0.000 2.948 134 D CA 2.187 56.201 54.000 0.023 0.000 2.242 134 D CB -0.621 40.197 40.800 0.029 0.000 1.138 134 D HN 1.011 nan 8.370 nan 0.000 1.101 135 T N -0.910 113.659 114.554 0.025 0.000 3.070 135 T HA 0.778 5.128 4.350 0.000 0.000 0.295 135 T C -0.124 174.600 174.700 0.040 0.000 1.221 135 T CA -0.259 61.857 62.100 0.027 0.000 0.926 135 T CB 0.963 69.843 68.868 0.019 0.000 2.158 135 T HN 0.535 nan 8.240 nan 0.000 0.573 136 T N 0.667 115.244 114.554 0.039 0.000 3.168 136 T HA 0.422 4.772 4.350 0.000 0.000 0.373 136 T C -0.370 174.354 174.700 0.040 0.000 1.681 136 T CA -0.476 61.657 62.100 0.054 0.000 1.135 136 T CB 1.274 70.180 68.868 0.063 0.000 1.477 136 T HN 0.692 nan 8.240 nan 0.000 0.480 137 S N 0.341 116.067 115.700 0.043 0.000 3.009 137 S HA 0.448 4.918 4.470 0.000 0.000 0.254 137 S C 1.046 175.668 174.600 0.037 0.000 1.004 137 S CA 0.433 58.652 58.200 0.031 0.000 1.119 137 S CB 0.286 63.498 63.200 0.019 0.000 1.075 137 S HN 0.824 nan 8.310 nan 0.000 0.618 138 S N 0.099 115.831 115.700 0.054 0.000 2.156 138 S HA -0.169 4.301 4.470 0.000 0.000 0.234 138 S C 0.369 175.008 174.600 0.065 0.000 1.141 138 S CA 2.032 60.268 58.200 0.061 0.000 1.592 138 S CB -1.541 61.684 63.200 0.041 0.000 2.054 138 S HN 0.759 nan 8.310 nan 0.000 0.586 139 T N 2.033 116.613 114.554 0.044 0.000 2.788 139 T HA 0.592 4.942 4.350 0.000 0.000 0.296 139 T C -0.233 174.473 174.700 0.011 0.000 1.009 139 T CA 0.156 62.272 62.100 0.026 0.000 0.949 139 T CB 1.309 70.183 68.868 0.010 0.000 0.946 139 T HN 0.590 nan 8.240 nan 0.000 0.453 140 V N 2.093 122.005 119.914 -0.004 0.000 2.815 140 V HA 0.823 4.943 4.120 0.000 0.000 0.314 140 V C -0.148 175.856 176.094 -0.149 0.000 1.064 140 V CA -0.681 61.582 62.300 -0.061 0.000 0.952 140 V CB 2.082 33.875 31.823 -0.049 0.000 1.020 140 V HN 0.671 nan 8.190 nan 0.000 0.439 141 T N 5.728 120.185 114.554 -0.163 0.000 2.799 141 T HA 0.735 5.085 4.350 0.000 0.000 0.286 141 T C -0.195 174.342 174.700 -0.272 0.000 0.973 141 T CA -0.081 61.906 62.100 -0.189 0.000 1.035 141 T CB 0.841 69.632 68.868 -0.128 0.000 0.932 141 T HN 0.660 nan 8.240 nan 0.000 0.469 142 L N 1.416 122.437 121.223 -0.338 0.000 2.171 142 L HA 0.983 5.323 4.340 0.000 0.000 0.253 142 L C 0.621 177.344 176.870 -0.246 0.000 1.054 142 L CA -0.942 53.673 54.840 -0.376 0.000 0.927 142 L CB 1.984 43.699 42.059 -0.574 0.000 1.513 142 L HN 0.872 nan 8.230 nan 0.000 0.471 143 G N -1.203 107.557 108.800 -0.067 0.000 2.313 143 G HA2 0.407 4.367 3.960 0.000 0.000 0.296 143 G HA3 0.407 4.367 3.960 0.000 0.000 0.296 143 G C -2.317 172.849 174.900 0.445 0.000 1.356 143 G CA -0.512 44.733 45.100 0.240 0.000 0.833 143 G HN 0.620 nan 8.290 nan 0.000 0.552 144 c N -0.718 118.156 118.600 0.456 0.000 2.712 144 c HA 0.775 5.346 4.570 0.000 0.000 0.308 144 c C -0.505 173.690 174.090 0.175 0.000 1.201 144 c CA -0.568 55.901 56.329 0.233 0.000 1.554 144 c CB 1.210 43.749 42.510 0.049 0.000 2.117 144 c HN 0.898 nan 8.230 nan 0.000 0.480 145 L N 3.640 124.947 121.223 0.140 0.000 2.301 145 L HA 0.622 4.962 4.340 0.000 0.000 0.278 145 L C -0.654 176.259 176.870 0.070 0.000 1.022 145 L CA 0.153 55.075 54.840 0.137 0.000 0.854 145 L CB 0.837 43.008 42.059 0.187 0.000 1.226 145 L HN 0.505 nan 8.230 nan 0.000 0.429 146 V N 5.875 125.828 119.914 0.065 0.000 2.389 146 V HA 0.430 4.550 4.120 0.000 0.000 0.264 146 V C 0.165 176.346 176.094 0.146 0.000 1.049 146 V CA -0.389 61.920 62.300 0.015 0.000 0.932 146 V CB 0.550 32.356 31.823 -0.029 0.000 1.011 146 V HN 0.843 nan 8.190 nan 0.000 0.475 147 K N 3.547 124.009 120.400 0.104 0.000 2.482 147 K HA 0.729 5.049 4.320 0.000 0.000 0.257 147 K C 0.342 177.041 176.600 0.165 0.000 0.969 147 K CA -0.123 56.269 56.287 0.175 0.000 0.842 147 K CB 2.142 34.734 32.500 0.153 0.000 1.359 147 K HN 0.923 nan 8.250 nan 0.000 0.441 148 G N 2.291 111.165 108.800 0.123 0.000 2.350 148 G HA2 -0.266 3.694 3.960 0.000 0.000 0.298 148 G HA3 -0.266 3.694 3.960 0.000 0.000 0.298 148 G C -0.784 174.177 174.900 0.102 0.000 1.037 148 G CA 1.033 46.171 45.100 0.063 0.000 1.074 148 G HN 0.745 nan 8.290 nan 0.000 0.511 149 Y N -2.117 118.212 120.300 0.049 0.000 2.630 149 Y HA 0.896 5.446 4.550 0.000 0.000 0.337 149 Y C -0.545 175.515 175.900 0.266 0.000 1.051 149 Y CA -3.274 54.818 58.100 -0.014 0.000 1.121 149 Y CB 1.491 39.758 38.460 -0.321 0.000 1.299 149 Y HN 0.437 nan 8.280 nan 0.000 0.498 150 F N 2.238 122.310 119.950 0.204 0.000 2.639 150 F HA 0.596 5.123 4.527 0.000 0.000 0.320 150 F C -2.966 173.083 175.800 0.415 0.000 1.128 150 F CA -1.896 56.282 58.000 0.296 0.000 1.037 150 F CB 2.178 41.263 39.000 0.141 0.000 1.288 150 F HN 0.421 nan 8.300 nan 0.000 0.463 151 P HA 0.320 nan 4.420 nan 0.000 0.340 151 P C -0.948 176.346 177.300 -0.010 0.000 1.299 151 P CA -0.052 62.688 63.100 -0.599 0.000 0.813 151 P CB 0.967 32.053 31.700 -1.023 0.000 1.911 152 E N -0.183 119.864 120.200 -0.255 0.000 2.283 152 E HA 0.394 4.744 4.350 0.000 0.000 0.267 152 E C -1.975 174.558 176.600 -0.111 0.000 1.045 152 E CA -1.370 54.933 56.400 -0.162 0.000 0.884 152 E CB 0.178 29.660 29.700 -0.363 0.000 1.106 152 E HN 0.344 nan 8.360 nan 0.000 0.408 153 P HA 0.404 nan 4.420 nan 0.000 0.309 153 P C -1.130 176.151 177.300 -0.031 0.000 1.302 153 P CA -0.698 62.377 63.100 -0.043 0.000 0.835 153 P CB 1.335 32.992 31.700 -0.071 0.000 1.324 154 V N -0.910 118.963 119.914 -0.070 0.000 2.841 154 V HA 0.721 4.841 4.120 0.000 0.000 0.310 154 V C -1.211 174.815 176.094 -0.114 0.000 1.090 154 V CA -0.397 61.805 62.300 -0.164 0.000 0.930 154 V CB 1.922 33.452 31.823 -0.488 0.000 1.014 154 V HN 0.897 nan 8.190 nan 0.000 0.425 155 T N 3.155 117.642 114.554 -0.113 0.000 2.812 155 T HA 0.696 5.046 4.350 0.000 0.000 0.282 155 T C -0.972 173.663 174.700 -0.108 0.000 0.990 155 T CA -0.496 61.553 62.100 -0.085 0.000 0.960 155 T CB 1.264 70.088 68.868 -0.072 0.000 0.948 155 T HN 1.403 nan 8.240 nan 0.000 0.438 156 V N 3.995 123.853 119.914 -0.093 0.000 2.444 156 V HA 0.833 4.953 4.120 0.000 0.000 0.294 156 V C -0.104 175.906 176.094 -0.140 0.000 1.022 156 V CA 0.239 62.445 62.300 -0.157 0.000 0.850 156 V CB 1.441 33.176 31.823 -0.147 0.000 0.992 156 V HN 1.373 nan 8.190 nan 0.000 0.426 157 T N 3.959 118.381 114.554 -0.221 0.000 2.910 157 T HA 0.723 5.073 4.350 0.000 0.000 0.287 157 T C -1.367 173.157 174.700 -0.294 0.000 1.050 157 T CA -0.623 61.408 62.100 -0.115 0.000 1.011 157 T CB 1.847 70.684 68.868 -0.052 0.000 1.195 157 T HN 0.708 nan 8.240 nan 0.000 0.540 158 W N 1.059 122.361 121.300 0.004 0.000 2.739 158 W HA 0.511 5.171 4.660 0.000 0.000 0.331 158 W C 0.169 176.697 176.519 0.015 0.000 1.049 158 W CA -0.477 56.874 57.345 0.011 0.000 1.234 158 W CB 1.192 30.659 29.460 0.010 0.000 1.404 158 W HN 0.838 nan 8.180 nan 0.000 0.477 159 N N 1.627 120.463 118.700 0.226 0.000 2.708 159 N HA -0.274 4.466 4.740 0.000 0.000 0.249 159 N C 0.640 176.204 175.510 0.090 0.000 1.097 159 N CA 1.835 54.977 53.050 0.153 0.000 0.710 159 N CB -1.464 37.129 38.487 0.176 0.000 1.032 159 N HN 0.555 nan 8.380 nan 0.000 0.551 160 S N -4.606 111.125 115.700 0.051 0.000 3.011 160 S HA -0.245 4.225 4.470 0.000 0.000 0.278 160 S C 1.350 175.974 174.600 0.041 0.000 1.300 160 S CA 2.338 60.553 58.200 0.025 0.000 1.248 160 S CB -1.370 61.842 63.200 0.019 0.000 1.517 160 S HN 1.427 nan 8.310 nan 0.000 0.685 161 G N 0.041 108.885 108.800 0.073 0.000 3.259 161 G HA2 0.365 4.325 3.960 0.000 0.000 0.217 161 G HA3 0.365 4.325 3.960 0.000 0.000 0.217 161 G C 0.089 175.034 174.900 0.074 0.000 0.993 161 G CA 0.286 45.427 45.100 0.069 0.000 0.836 161 G HN 1.688 nan 8.290 nan 0.000 0.514 162 A N 1.133 124.000 122.820 0.078 0.000 2.591 162 A HA 0.412 4.732 4.320 0.000 0.000 0.244 162 A C 1.443 179.068 177.584 0.069 0.000 1.031 162 A CA 0.865 52.944 52.037 0.070 0.000 0.767 162 A CB -0.347 18.700 19.000 0.078 0.000 0.942 162 A HN 1.413 nan 8.150 nan 0.000 0.514 163 L N 2.390 123.641 121.223 0.046 0.000 4.351 163 L HA -0.207 4.133 4.340 0.000 0.000 0.485 163 L C 0.823 177.709 176.870 0.028 0.000 1.022 163 L CA 0.353 55.212 54.840 0.031 0.000 0.609 163 L CB -1.088 40.985 42.059 0.023 0.000 1.426 163 L HN 0.684 nan 8.230 nan 0.000 0.721 164 S N 0.436 116.161 115.700 0.043 0.000 4.117 164 S HA 0.151 4.621 4.470 0.000 0.000 0.191 164 S C 0.494 175.093 174.600 -0.002 0.000 1.308 164 S CA -0.108 58.120 58.200 0.047 0.000 0.906 164 S CB -0.041 63.220 63.200 0.101 0.000 1.565 164 S HN 0.471 nan 8.310 nan 0.000 0.439 165 S N 1.642 117.324 115.700 -0.030 0.000 2.537 165 S HA 0.403 4.873 4.470 0.000 0.000 0.301 165 S C 0.297 174.852 174.600 -0.075 0.000 1.092 165 S CA -0.769 57.402 58.200 -0.048 0.000 1.048 165 S CB 1.068 64.249 63.200 -0.032 0.000 1.053 165 S HN 0.603 nan 8.310 nan 0.000 0.501 166 D N 0.157 120.503 120.400 -0.089 0.000 3.091 166 D HA -0.123 4.517 4.640 0.000 0.000 0.216 166 D C -0.674 175.584 176.300 -0.071 0.000 1.129 166 D CA 0.429 54.391 54.000 -0.063 0.000 0.913 166 D CB -0.836 39.950 40.800 -0.024 0.000 1.101 166 D HN 0.310 nan 8.370 nan 0.000 0.426 167 V N 2.577 122.401 119.914 -0.150 0.000 2.356 167 V HA 0.099 4.219 4.120 0.000 0.000 0.258 167 V C 0.678 176.673 176.094 -0.164 0.000 1.065 167 V CA 0.064 62.292 62.300 -0.120 0.000 0.935 167 V CB 0.846 32.652 31.823 -0.029 0.000 1.061 167 V HN 0.102 nan 8.190 nan 0.000 0.484 168 H N 3.145 122.157 119.070 -0.096 0.000 2.741 168 H HA 0.271 4.827 4.556 0.000 0.000 0.282 168 H C -0.057 175.174 175.328 -0.161 0.000 1.122 168 H CA -0.288 55.622 56.048 -0.230 0.000 1.293 168 H CB 1.118 30.705 29.762 -0.291 0.000 1.415 168 H HN 0.460 nan 8.280 nan 0.000 0.472 169 T N 5.475 119.986 114.554 -0.073 0.000 2.781 169 T HA 0.180 4.530 4.350 0.000 0.000 0.305 169 T C 0.141 174.820 174.700 -0.035 0.000 1.001 169 T CA -0.570 61.583 62.100 0.089 0.000 0.950 169 T CB -0.220 68.714 68.868 0.110 0.000 0.955 169 T HN 0.215 nan 8.240 nan 0.000 0.471 170 F N 5.383 125.411 119.950 0.130 0.000 2.456 170 F HA 0.293 4.820 4.527 0.000 0.000 0.358 170 F C -1.421 174.441 175.800 0.104 0.000 1.095 170 F CA -2.605 55.462 58.000 0.111 0.000 1.216 170 F CB -0.014 39.050 39.000 0.106 0.000 1.125 170 F HN 0.328 nan 8.300 nan 0.000 0.549 171 P HA -0.000 nan 4.420 nan 0.000 0.260 171 P C -0.452 176.970 177.300 0.203 0.000 1.172 171 P CA -0.091 63.107 63.100 0.163 0.000 0.760 171 P CB 0.217 31.991 31.700 0.124 0.000 0.773 172 A N 3.790 126.723 122.820 0.188 0.000 2.531 172 A HA 0.273 4.593 4.320 0.000 0.000 0.236 172 A C 0.177 177.933 177.584 0.286 0.000 1.062 172 A CA 0.139 52.323 52.037 0.244 0.000 0.760 172 A CB -0.024 19.090 19.000 0.190 0.000 0.995 172 A HN 0.419 nan 8.150 nan 0.000 0.501 173 V N 3.050 123.133 119.914 0.283 0.000 2.823 173 V HA 0.347 4.467 4.120 0.000 0.000 0.312 173 V C -0.532 175.610 176.094 0.079 0.000 1.072 173 V CA -0.763 61.657 62.300 0.200 0.000 0.937 173 V CB 1.807 33.699 31.823 0.115 0.000 1.013 173 V HN 0.831 nan 8.190 nan 0.000 0.430 174 L N 3.926 125.110 121.223 -0.066 0.000 2.290 174 L HA 0.543 4.883 4.340 0.000 0.000 0.284 174 L C -0.171 176.608 176.870 -0.151 0.000 1.078 174 L CA 0.521 55.181 54.840 -0.299 0.000 0.815 174 L CB 0.970 42.825 42.059 -0.340 0.000 1.162 174 L HN 0.873 nan 8.230 nan 0.000 0.435 175 Q N 3.135 122.841 119.800 -0.156 0.000 2.269 175 Q HA 0.405 4.745 4.340 0.000 0.000 0.263 175 Q C -0.507 175.431 176.000 -0.104 0.000 0.983 175 Q CA -0.337 55.410 55.803 -0.093 0.000 0.777 175 Q CB 1.241 29.948 28.738 -0.052 0.000 1.273 175 Q HN 0.631 nan 8.270 nan 0.000 0.440 176 S N 3.182 118.826 115.700 -0.093 0.000 3.711 176 S HA -0.174 4.296 4.470 0.000 0.000 0.374 176 S C 0.847 175.369 174.600 -0.129 0.000 0.969 176 S CA 1.182 59.327 58.200 -0.092 0.000 1.198 176 S CB -1.655 61.505 63.200 -0.067 0.000 0.903 176 S HN 1.701 nan 8.310 nan 0.000 0.493 177 G N -1.238 107.463 108.800 -0.164 0.000 2.180 177 G HA2 -0.273 3.687 3.960 0.000 0.000 0.263 177 G HA3 -0.273 3.687 3.960 0.000 0.000 0.263 177 G C -0.218 174.515 174.900 -0.277 0.000 0.989 177 G CA 0.777 45.742 45.100 -0.226 0.000 0.692 177 G HN 0.772 nan 8.290 nan 0.000 0.526 178 L N -1.550 119.522 121.223 -0.251 0.000 2.424 178 L HA 0.682 5.022 4.340 0.000 0.000 0.258 178 L C -0.335 176.326 176.870 -0.349 0.000 0.995 178 L CA -2.105 52.599 54.840 -0.226 0.000 0.821 178 L CB 1.413 43.400 42.059 -0.119 0.000 1.383 178 L HN 0.079 nan 8.230 nan 0.000 0.410 179 Y N 0.367 120.492 120.300 -0.292 0.000 2.299 179 Y HA 0.589 5.140 4.550 0.000 0.000 0.326 179 Y C 0.477 176.126 175.900 -0.419 0.000 1.164 179 Y CA -0.040 57.755 58.100 -0.508 0.000 1.234 179 Y CB 1.484 39.290 38.460 -1.089 0.000 1.219 179 Y HN 0.419 nan 8.280 nan 0.000 0.497 180 T N 5.302 119.889 114.554 0.054 0.000 2.879 180 T HA 0.569 4.919 4.350 0.000 0.000 0.290 180 T C -1.378 173.473 174.700 0.251 0.000 0.993 180 T CA -0.682 61.520 62.100 0.170 0.000 0.975 180 T CB 0.868 69.796 68.868 0.100 0.000 0.981 180 T HN 0.569 nan 8.240 nan 0.000 0.439 181 L N 3.021 124.435 121.223 0.319 0.000 2.371 181 L HA 0.908 5.248 4.340 0.000 0.000 0.262 181 L C -0.954 176.050 176.870 0.222 0.000 1.006 181 L CA -0.581 54.428 54.840 0.282 0.000 0.818 181 L CB 2.356 44.611 42.059 0.327 0.000 1.354 181 L HN 0.741 nan 8.230 nan 0.000 0.415 182 T N -0.007 114.693 114.554 0.242 0.000 2.848 182 T HA 0.488 4.838 4.350 0.000 0.000 0.285 182 T C -0.558 174.386 174.700 0.407 0.000 0.995 182 T CA -0.613 61.628 62.100 0.234 0.000 0.970 182 T CB 1.575 70.488 68.868 0.074 0.000 0.976 182 T HN 0.511 nan 8.240 nan 0.000 0.441 183 S N 1.720 117.654 115.700 0.390 0.000 2.454 183 S HA 0.732 5.202 4.470 0.000 0.000 0.306 183 S C -0.075 174.825 174.600 0.498 0.000 1.100 183 S CA -0.587 57.918 58.200 0.508 0.000 1.087 183 S CB 0.986 64.530 63.200 0.572 0.000 1.019 183 S HN 1.029 nan 8.310 nan 0.000 0.480 184 S N 3.431 119.343 115.700 0.353 0.000 2.704 184 S HA 0.920 5.390 4.470 0.000 0.000 0.305 184 S C -0.869 173.596 174.600 -0.225 0.000 1.107 184 S CA -0.559 57.697 58.200 0.093 0.000 0.993 184 S CB 1.632 64.955 63.200 0.205 0.000 1.110 184 S HN 0.983 nan 8.310 nan 0.000 0.534 185 V N 1.303 120.981 119.914 -0.392 0.000 3.106 185 V HA 0.587 4.707 4.120 0.000 0.000 0.280 185 V C -1.179 174.697 176.094 -0.363 0.000 1.525 185 V CA 0.048 62.041 62.300 -0.511 0.000 0.999 185 V CB 1.989 33.132 31.823 -1.134 0.000 1.186 185 V HN 1.391 nan 8.190 nan 0.000 0.448 186 T N 1.558 115.970 114.554 -0.237 0.000 2.829 186 T HA 0.838 5.188 4.350 0.000 0.000 0.280 186 T C -0.420 174.195 174.700 -0.141 0.000 0.999 186 T CA -0.337 61.661 62.100 -0.170 0.000 0.983 186 T CB 1.675 70.490 68.868 -0.089 0.000 0.968 186 T HN 1.005 nan 8.240 nan 0.000 0.446 187 S N 0.493 116.126 115.700 -0.111 0.000 2.677 187 S HA 0.734 5.204 4.470 0.000 0.000 0.304 187 S C 0.570 175.192 174.600 0.036 0.000 1.108 187 S CA -0.154 58.033 58.200 -0.022 0.000 0.944 187 S CB 1.503 64.719 63.200 0.027 0.000 1.127 187 S HN 1.080 nan 8.310 nan 0.000 0.511 188 S N -0.332 115.412 115.700 0.073 0.000 2.661 188 S HA 0.074 4.544 4.470 0.000 0.000 0.275 188 S C 1.053 175.711 174.600 0.097 0.000 1.075 188 S CA 0.479 58.724 58.200 0.075 0.000 1.251 188 S CB -0.047 63.179 63.200 0.043 0.000 1.167 188 S HN 0.832 nan 8.310 nan 0.000 0.648 189 T N -2.032 112.593 114.554 0.119 0.000 3.040 189 T HA 0.235 4.585 4.350 0.000 0.000 0.250 189 T C 0.091 174.887 174.700 0.159 0.000 1.058 189 T CA -0.548 61.618 62.100 0.110 0.000 0.988 189 T CB -0.250 68.670 68.868 0.087 0.000 0.993 189 T HN 0.465 nan 8.240 nan 0.000 0.519 190 W N 3.373 124.677 121.300 0.006 0.000 2.251 190 W HA 0.450 5.111 4.660 0.000 0.000 0.329 190 W C -1.789 174.737 176.519 0.011 0.000 1.234 190 W CA -1.997 55.356 57.345 0.012 0.000 1.228 190 W CB 1.651 31.116 29.460 0.009 0.000 1.135 190 W HN -0.084 nan 8.180 nan 0.000 0.576 191 P HA -0.105 nan 4.420 nan 0.000 0.235 191 P C 1.694 178.715 177.300 -0.465 0.000 1.177 191 P CA 1.526 63.915 63.100 -1.185 0.000 0.785 191 P CB 0.131 30.994 31.700 -1.396 0.000 0.885 192 S N -0.401 115.156 115.700 -0.239 0.000 2.380 192 S HA -0.214 4.256 4.470 0.000 0.000 0.229 192 S C 1.224 175.784 174.600 -0.065 0.000 1.050 192 S CA 1.228 59.356 58.200 -0.119 0.000 1.100 192 S CB -0.957 62.207 63.200 -0.060 0.000 0.984 192 S HN 0.091 nan 8.310 nan 0.000 0.434 193 Q N 2.052 121.848 119.800 -0.007 0.000 2.257 193 Q HA 0.377 4.717 4.340 0.000 0.000 0.255 193 Q C -0.221 175.846 176.000 0.111 0.000 0.920 193 Q CA 0.041 55.872 55.803 0.047 0.000 0.927 193 Q CB 1.423 30.201 28.738 0.067 0.000 1.229 193 Q HN 0.627 nan 8.270 nan 0.000 0.433 194 T N 0.293 114.916 114.554 0.115 0.000 2.930 194 T HA 0.425 4.775 4.350 0.000 0.000 0.306 194 T C -0.026 174.826 174.700 0.253 0.000 1.045 194 T CA -0.410 61.805 62.100 0.192 0.000 1.134 194 T CB 0.319 69.269 68.868 0.138 0.000 0.961 194 T HN 0.400 nan 8.240 nan 0.000 0.545 195 V N 1.826 121.953 119.914 0.354 0.000 2.482 195 V HA 0.847 4.967 4.120 0.000 0.000 0.295 195 V C -0.340 175.986 176.094 0.387 0.000 1.026 195 V CA -0.132 62.371 62.300 0.339 0.000 0.856 195 V CB 1.150 33.120 31.823 0.245 0.000 1.001 195 V HN 1.299 nan 8.190 nan 0.000 0.424 196 T N 4.040 118.808 114.554 0.356 0.000 2.912 196 T HA 0.604 4.954 4.350 0.000 0.000 0.299 196 T C -0.048 174.658 174.700 0.009 0.000 1.052 196 T CA -0.123 62.109 62.100 0.219 0.000 0.996 196 T CB 1.202 70.140 68.868 0.116 0.000 1.070 196 T HN 1.900 nan 8.240 nan 0.000 0.465 197 c N 3.370 121.721 118.600 -0.416 0.000 2.401 197 c HA 0.738 5.308 4.570 0.000 0.000 0.365 197 c C 0.116 173.906 174.090 -0.500 0.000 1.250 197 c CA -0.910 54.819 56.329 -0.999 0.000 2.131 197 c CB -0.975 40.563 42.510 -1.620 0.000 2.445 197 c HN 0.949 nan 8.230 nan 0.000 0.550 198 N N 1.874 120.298 118.700 -0.459 0.000 2.707 198 N HA 0.492 5.232 4.740 0.000 0.000 0.235 198 N C -1.004 174.351 175.510 -0.258 0.000 1.028 198 N CA -0.478 52.416 53.050 -0.260 0.000 0.906 198 N CB 1.361 39.749 38.487 -0.165 0.000 1.131 198 N HN 0.611 nan 8.380 nan 0.000 0.509 199 V N 1.162 120.936 119.914 -0.233 0.000 2.439 199 V HA 0.755 4.875 4.120 0.000 0.000 0.282 199 V C 0.119 176.127 176.094 -0.144 0.000 1.039 199 V CA -0.735 61.444 62.300 -0.202 0.000 0.913 199 V CB 1.059 32.755 31.823 -0.211 0.000 0.983 199 V HN 0.696 nan 8.190 nan 0.000 0.460 200 A N 3.557 126.299 122.820 -0.129 0.000 2.359 200 A HA 0.635 4.955 4.320 0.000 0.000 0.303 200 A C -0.735 176.806 177.584 -0.073 0.000 1.066 200 A CA -0.489 51.494 52.037 -0.090 0.000 0.730 200 A CB 0.871 19.820 19.000 -0.085 0.000 1.211 200 A HN 0.948 nan 8.150 nan 0.000 0.439 201 H N 5.138 124.113 119.070 -0.159 0.000 2.791 201 H HA 0.299 4.855 4.556 0.000 0.000 0.272 201 H C -2.379 172.896 175.328 -0.088 0.000 1.188 201 H CA -1.771 54.179 56.048 -0.162 0.000 1.436 201 H CB 1.736 31.377 29.762 -0.202 0.000 1.467 201 H HN 0.355 nan 8.280 nan 0.000 0.500 202 P HA -0.142 nan 4.420 nan 0.000 0.215 202 P C 1.399 178.537 177.300 -0.270 0.000 1.157 202 P CA 1.858 64.820 63.100 -0.229 0.000 0.874 202 P CB 0.041 31.628 31.700 -0.188 0.000 0.790 203 A N -0.493 122.030 122.820 -0.495 0.000 2.298 203 A HA -0.147 4.173 4.320 0.000 0.000 0.215 203 A C 1.574 179.107 177.584 -0.085 0.000 1.193 203 A CA 2.076 53.918 52.037 -0.326 0.000 0.697 203 A CB -1.240 17.522 19.000 -0.397 0.000 0.774 203 A HN 0.394 nan 8.150 nan 0.000 0.492 204 S N -4.451 111.234 115.700 -0.025 0.000 2.976 204 S HA 0.343 4.813 4.470 0.000 0.000 0.252 204 S C 0.447 175.088 174.600 0.068 0.000 0.940 204 S CA 0.771 59.043 58.200 0.121 0.000 1.283 204 S CB -0.417 62.956 63.200 0.289 0.000 1.194 204 S HN 0.837 nan 8.310 nan 0.000 0.662 205 S N 1.161 116.866 115.700 0.008 0.000 3.521 205 S HA -0.144 4.326 4.470 0.000 0.000 0.328 205 S C 0.165 174.771 174.600 0.011 0.000 1.165 205 S CA 1.094 59.292 58.200 -0.003 0.000 0.941 205 S CB -1.811 61.390 63.200 0.001 0.000 0.951 205 S HN 0.836 nan 8.310 nan 0.000 0.539 206 T N 2.721 117.298 114.554 0.038 0.000 2.749 206 T HA 0.318 4.668 4.350 0.000 0.000 0.295 206 T C 0.133 174.827 174.700 -0.010 0.000 0.936 206 T CA -0.090 62.026 62.100 0.027 0.000 1.060 206 T CB 0.859 69.761 68.868 0.057 0.000 0.904 206 T HN 0.009 nan 8.240 nan 0.000 0.500 207 K N 3.650 124.034 120.400 -0.027 0.000 2.752 207 K HA 0.379 4.699 4.320 0.000 0.000 0.199 207 K C -1.226 175.345 176.600 -0.048 0.000 1.069 207 K CA -0.313 55.948 56.287 -0.043 0.000 1.033 207 K CB 1.519 33.997 32.500 -0.037 0.000 1.229 207 K HN 0.450 nan 8.250 nan 0.000 0.572 208 V N 1.175 121.050 119.914 -0.066 0.000 2.769 208 V HA 0.477 4.597 4.120 0.000 0.000 0.312 208 V C -1.118 174.924 176.094 -0.087 0.000 1.058 208 V CA -0.589 61.671 62.300 -0.067 0.000 0.952 208 V CB 1.991 33.772 31.823 -0.071 0.000 1.019 208 V HN 0.426 nan 8.190 nan 0.000 0.445 209 D N 3.674 124.033 120.400 -0.068 0.000 2.381 209 D HA 0.447 5.087 4.640 0.000 0.000 0.235 209 D C -0.727 175.541 176.300 -0.054 0.000 1.068 209 D CA -0.154 53.803 54.000 -0.072 0.000 0.832 209 D CB 1.594 42.369 40.800 -0.041 0.000 1.101 209 D HN 0.568 nan 8.370 nan 0.000 0.515 210 K N 2.145 122.501 120.400 -0.074 0.000 2.394 210 K HA 0.314 4.634 4.320 0.000 0.000 0.260 210 K C -0.375 176.239 176.600 0.023 0.000 0.967 210 K CA -0.830 55.444 56.287 -0.022 0.000 0.855 210 K CB 1.089 33.573 32.500 -0.027 0.000 1.101 210 K HN 0.087 nan 8.250 nan 0.000 0.433 211 K N 3.726 124.169 120.400 0.072 0.000 2.258 211 K HA 0.142 4.462 4.320 0.000 0.000 0.264 211 K C -0.537 176.179 176.600 0.193 0.000 1.007 211 K CA -0.540 55.827 56.287 0.134 0.000 0.941 211 K CB 0.525 33.099 32.500 0.125 0.000 0.966 211 K HN 0.491 nan 8.250 nan 0.000 0.480 212 L N 5.420 126.815 121.223 0.286 0.000 2.397 212 L HA 0.165 4.505 4.340 0.000 0.000 0.263 212 L C -0.047 177.126 176.870 0.505 0.000 1.136 212 L CA 0.183 55.224 54.840 0.335 0.000 1.019 212 L CB -0.093 42.135 42.059 0.281 0.000 1.352 212 L HN 0.826 nan 8.230 nan 0.000 0.420 213 E N 2.485 122.895 120.200 0.351 0.000 2.585 213 E HA 0.316 4.666 4.350 0.000 0.000 0.256 213 E C 0.199 177.049 176.600 0.417 0.000 1.383 213 E CA -0.348 56.234 56.400 0.303 0.000 1.029 213 E CB 0.743 30.546 29.700 0.171 0.000 1.044 213 E HN 0.250 nan 8.360 nan 0.000 0.595 214 R N 0.000 120.617 120.500 0.195 0.000 2.786 214 R HA 0.000 4.340 4.340 0.000 0.000 0.208 214 R CA 0.000 56.188 56.100 0.147 0.000 0.921 214 R CB 0.000 30.541 30.300 0.402 0.000 0.687 214 R HN 0.000 nan 8.270 nan 0.000 0.535