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 3dsn_1_D DATA FIRST_RESID 9 DATA SEQUENCE SKEYGVTIGE SRIIYPLDAA GVMVSVKNTQ DYPVLIQSRI YDXXXXXXXX DATA SEQUENCE DPFVVTPPLF RLDAKQQNSL RIAQAGGVFP RDKESLKWLc VKGIPPKXXX DATA SEQUENCE XXXXXXXXXX XXXXXXDVGV FVQFAINNcI KLLVRPNELK GTPIQFAENL DATA SEQUENCE SWKVDGGKLI AENPSPFYMN IGELTFGGKS IPSHYIPPKS TWAFDLXXXX DATA SEQUENCE XXXXNVSWRI INDQGGLDRL YSKNV 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.615 174.600 0.025 0.000 1.055 9 S CA 0.000 58.220 58.200 0.034 0.000 1.107 9 S CB 0.000 63.213 63.200 0.022 0.000 0.593 10 K N 1.291 121.721 120.400 0.050 0.000 2.154 10 K HA 0.824 5.143 4.320 -0.002 0.000 0.264 10 K C 0.084 176.651 176.600 -0.056 0.000 1.008 10 K CA 0.166 56.448 56.287 -0.008 0.000 0.937 10 K CB 0.384 32.933 32.500 0.081 0.000 1.002 10 K HN 1.063 nan 8.250 nan 0.000 0.469 11 E N 0.687 120.729 120.200 -0.263 0.000 2.293 11 E HA 0.707 5.056 4.350 -0.002 0.000 0.270 11 E C -1.526 174.865 176.600 -0.350 0.000 0.879 11 E CA -0.779 55.519 56.400 -0.171 0.000 0.756 11 E CB 1.272 30.949 29.700 -0.039 0.000 1.208 11 E HN 0.627 nan 8.360 nan 0.000 0.428 12 Y N -0.676 119.698 120.300 0.124 0.000 2.553 12 Y HA 0.833 5.382 4.550 -0.002 0.000 0.347 12 Y C 0.638 176.566 175.900 0.046 0.000 1.019 12 Y CA -0.773 57.409 58.100 0.138 0.000 1.032 12 Y CB 3.219 41.758 38.460 0.132 0.000 1.284 12 Y HN 0.975 nan 8.280 nan 0.000 0.466 13 G N 0.505 109.409 108.800 0.172 0.000 2.617 13 G HA2 0.499 4.458 3.960 -0.002 0.000 0.305 13 G HA3 0.499 4.458 3.960 -0.002 0.000 0.305 13 G C -2.487 172.440 174.900 0.045 0.000 1.436 13 G CA -0.613 44.532 45.100 0.076 0.000 1.036 13 G HN 0.480 nan 8.290 nan 0.000 0.589 14 V N 1.481 121.423 119.914 0.047 0.000 2.531 14 V HA 0.711 4.830 4.120 -0.002 0.000 0.301 14 V C -0.029 176.085 176.094 0.034 0.000 1.034 14 V CA -0.637 61.684 62.300 0.035 0.000 0.865 14 V CB 2.025 33.874 31.823 0.044 0.000 0.995 14 V HN 0.794 nan 8.190 nan 0.000 0.424 15 T N 6.141 120.712 114.554 0.028 0.000 2.779 15 T HA 0.646 4.995 4.350 -0.002 0.000 0.280 15 T C -0.202 174.523 174.700 0.040 0.000 0.987 15 T CA -0.154 61.964 62.100 0.031 0.000 0.966 15 T CB 0.901 69.782 68.868 0.022 0.000 0.933 15 T HN 0.395 nan 8.240 nan 0.000 0.442 16 I N 2.090 122.687 120.570 0.044 0.000 2.353 16 I HA 0.328 4.497 4.170 -0.002 0.000 0.293 16 I C 1.718 177.856 176.117 0.036 0.000 0.992 16 I CA -0.640 60.688 61.300 0.048 0.000 1.268 16 I CB 1.398 39.431 38.000 0.054 0.000 1.387 16 I HN 0.810 nan 8.210 nan 0.000 0.478 17 G N 4.987 113.807 108.800 0.033 0.000 2.501 17 G HA2 -0.116 3.843 3.960 -0.002 0.000 0.220 17 G HA3 -0.116 3.843 3.960 -0.002 0.000 0.220 17 G C 0.410 175.319 174.900 0.015 0.000 1.114 17 G CA 0.479 45.593 45.100 0.022 0.000 0.757 17 G HN 0.800 nan 8.290 nan 0.000 0.559 18 E N -1.366 118.843 120.200 0.016 0.000 2.416 18 E HA 0.470 4.819 4.350 -0.002 0.000 0.273 18 E C 0.147 176.754 176.600 0.010 0.000 0.935 18 E CA -0.332 56.073 56.400 0.008 0.000 0.784 18 E CB 1.269 30.968 29.700 -0.002 0.000 1.301 18 E HN 0.052 nan 8.360 nan 0.000 0.454 19 S N 0.567 116.270 115.700 0.004 0.000 2.535 19 S HA 0.107 4.576 4.470 -0.002 0.000 0.214 19 S C 0.533 175.122 174.600 -0.020 0.000 0.980 19 S CA -0.395 57.810 58.200 0.008 0.000 0.907 19 S CB -0.246 62.962 63.200 0.014 0.000 0.790 19 S HN 0.573 nan 8.310 nan 0.000 0.510 20 R N -0.067 120.409 120.500 -0.040 0.000 2.692 20 R HA 0.578 4.917 4.340 -0.002 0.000 0.269 20 R C -2.073 174.185 176.300 -0.070 0.000 1.030 20 R CA -0.850 55.199 56.100 -0.086 0.000 0.882 20 R CB 0.443 30.678 30.300 -0.109 0.000 1.250 20 R HN 0.215 nan 8.270 nan 0.000 0.465 21 I N 2.389 122.903 120.570 -0.094 0.000 2.389 21 I HA 0.327 4.496 4.170 -0.002 0.000 0.288 21 I C -0.171 175.907 176.117 -0.064 0.000 0.999 21 I CA -1.122 60.143 61.300 -0.059 0.000 1.129 21 I CB 1.887 39.863 38.000 -0.040 0.000 1.288 21 I HN 0.392 nan 8.210 nan 0.000 0.444 22 I N 6.872 127.420 120.570 -0.036 0.000 2.301 22 I HA 0.128 4.297 4.170 -0.002 0.000 0.292 22 I C -0.571 175.552 176.117 0.010 0.000 1.046 22 I CA -0.404 60.888 61.300 -0.012 0.000 1.282 22 I CB 0.142 38.136 38.000 -0.010 0.000 1.409 22 I HN 0.507 nan 8.210 nan 0.000 0.484 23 Y N 8.954 129.207 120.300 -0.078 0.000 2.417 23 Y HA 0.423 4.972 4.550 -0.002 0.000 0.336 23 Y C -2.183 173.704 175.900 -0.021 0.000 0.961 23 Y CA -2.348 55.724 58.100 -0.047 0.000 1.215 23 Y CB 1.353 39.768 38.460 -0.075 0.000 1.120 23 Y HN 0.420 nan 8.280 nan 0.000 0.499 24 P HA -0.020 nan 4.420 nan 0.000 0.270 24 P C -0.655 176.668 177.300 0.039 0.000 1.242 24 P CA -0.155 62.911 63.100 -0.056 0.000 0.768 24 P CB 0.545 32.166 31.700 -0.131 0.000 0.820 25 L N 4.691 125.976 121.223 0.104 0.000 2.490 25 L HA 0.027 4.366 4.340 -0.002 0.000 0.274 25 L C 0.750 177.662 176.870 0.070 0.000 1.201 25 L CA 1.213 56.109 54.840 0.093 0.000 0.869 25 L CB -0.920 41.122 42.059 -0.030 0.000 1.123 25 L HN 0.516 nan 8.230 nan 0.000 0.484 26 D N 1.456 121.911 120.400 0.091 0.000 3.076 26 D HA -0.202 4.437 4.640 -0.002 0.000 0.218 26 D C 0.114 176.449 176.300 0.058 0.000 1.156 26 D CA 1.114 55.152 54.000 0.063 0.000 0.921 26 D CB -1.381 39.438 40.800 0.032 0.000 1.113 26 D HN 0.769 nan 8.370 nan 0.000 0.418 27 A N -0.036 122.823 122.820 0.065 0.000 2.354 27 A HA 0.684 5.003 4.320 -0.002 0.000 0.269 27 A C 1.665 179.272 177.584 0.038 0.000 1.109 27 A CA 0.515 52.523 52.037 -0.047 0.000 0.800 27 A CB 1.038 19.875 19.000 -0.271 0.000 1.045 27 A HN 0.219 nan 8.150 nan 0.000 0.489 28 A N 2.508 125.336 122.820 0.014 0.000 1.869 28 A HA 0.311 4.630 4.320 -0.002 0.000 0.218 28 A C 1.323 178.973 177.584 0.111 0.000 1.203 28 A CA 2.237 54.304 52.037 0.050 0.000 0.638 28 A CB -0.676 18.334 19.000 0.017 0.000 0.831 28 A HN 2.182 nan 8.150 nan 0.000 0.450 29 G N -3.443 105.385 108.800 0.047 0.000 2.608 29 G HA2 0.578 4.537 3.960 -0.002 0.000 0.291 29 G HA3 0.578 4.537 3.960 -0.002 0.000 0.291 29 G C -0.994 173.881 174.900 -0.040 0.000 1.425 29 G CA 0.109 45.275 45.100 0.110 0.000 0.787 29 G HN 1.414 nan 8.290 nan 0.000 0.484 30 V N -2.694 117.248 119.914 0.047 0.000 3.130 30 V HA 0.904 5.023 4.120 -0.002 0.000 0.310 30 V C -0.598 175.520 176.094 0.039 0.000 1.158 30 V CA -1.281 61.007 62.300 -0.019 0.000 1.029 30 V CB 2.142 33.924 31.823 -0.068 0.000 1.057 30 V HN 0.783 nan 8.190 nan 0.000 0.436 31 M N 2.457 122.064 119.600 0.011 0.000 2.598 31 M HA 0.812 5.291 4.480 -0.002 0.000 0.317 31 M C -0.809 175.502 176.300 0.018 0.000 1.179 31 M CA -0.793 54.517 55.300 0.016 0.000 0.936 31 M CB 1.713 34.313 32.600 -0.000 0.000 1.713 31 M HN 0.795 nan 8.290 nan 0.000 0.460 32 V N 1.879 121.809 119.914 0.027 0.000 2.851 32 V HA 0.573 4.692 4.120 -0.002 0.000 0.307 32 V C -0.539 175.577 176.094 0.037 0.000 1.129 32 V CA -0.494 61.823 62.300 0.029 0.000 0.932 32 V CB 2.413 34.257 31.823 0.035 0.000 1.024 32 V HN 1.049 nan 8.190 nan 0.000 0.426 33 S N 5.472 121.192 115.700 0.033 0.000 2.565 33 S HA 0.750 5.219 4.470 -0.002 0.000 0.276 33 S C -0.584 174.055 174.600 0.066 0.000 1.326 33 S CA -0.533 57.693 58.200 0.043 0.000 1.045 33 S CB 1.526 64.744 63.200 0.030 0.000 0.918 33 S HN 0.909 nan 8.310 nan 0.000 0.505 34 V N 2.643 122.615 119.914 0.096 0.000 2.531 34 V HA 0.541 4.660 4.120 -0.002 0.000 0.301 34 V C -0.248 175.906 176.094 0.101 0.000 1.034 34 V CA -0.733 61.635 62.300 0.112 0.000 0.865 34 V CB 1.776 33.704 31.823 0.174 0.000 0.995 34 V HN 1.004 nan 8.190 nan 0.000 0.424 35 K N 3.726 124.163 120.400 0.062 0.000 2.358 35 K HA 0.424 4.743 4.320 -0.002 0.000 0.260 35 K C -0.208 176.400 176.600 0.014 0.000 0.956 35 K CA -0.598 55.713 56.287 0.039 0.000 0.834 35 K CB 0.950 33.464 32.500 0.023 0.000 1.102 35 K HN 0.630 nan 8.250 nan 0.000 0.431 36 N N 2.984 121.683 118.700 -0.003 0.000 2.402 36 N HA -0.022 4.717 4.740 -0.002 0.000 0.259 36 N C 0.136 175.599 175.510 -0.079 0.000 1.167 36 N CA 0.011 53.028 53.050 -0.055 0.000 0.949 36 N CB 0.901 39.346 38.487 -0.070 0.000 1.212 36 N HN 0.690 nan 8.380 nan 0.000 0.493 37 T N -0.338 114.167 114.554 -0.081 0.000 3.194 37 T HA 0.113 4.462 4.350 -0.002 0.000 0.251 37 T C 0.443 175.060 174.700 -0.138 0.000 1.132 37 T CA 0.111 62.163 62.100 -0.079 0.000 1.028 37 T CB 0.016 68.858 68.868 -0.043 0.000 0.976 37 T HN 0.262 nan 8.240 nan 0.000 0.535 38 Q N 2.221 121.867 119.800 -0.257 0.000 2.204 38 Q HA 0.334 4.673 4.340 -0.002 0.000 0.254 38 Q C -0.175 175.586 176.000 -0.399 0.000 0.981 38 Q CA -0.534 55.007 55.803 -0.437 0.000 0.897 38 Q CB 1.225 29.401 28.738 -0.936 0.000 1.273 38 Q HN 0.536 nan 8.270 nan 0.000 0.464 39 D N -1.022 119.195 120.400 -0.305 0.000 2.434 39 D HA 0.127 4.766 4.640 -0.002 0.000 0.232 39 D C -0.416 175.885 176.300 0.002 0.000 1.166 39 D CA -0.063 53.874 54.000 -0.104 0.000 0.830 39 D CB -0.651 40.144 40.800 -0.009 0.000 0.960 39 D HN 0.373 nan 8.370 nan 0.000 0.497 40 Y N -3.488 116.799 120.300 -0.022 0.000 2.534 40 Y HA 0.641 5.190 4.550 -0.002 0.000 0.345 40 Y C -3.045 172.852 175.900 -0.006 0.000 1.031 40 Y CA -3.601 54.489 58.100 -0.016 0.000 1.022 40 Y CB 0.603 39.048 38.460 -0.025 0.000 1.292 40 Y HN -0.304 nan 8.280 nan 0.000 0.459 41 P HA 0.254 nan 4.420 nan 0.000 0.272 41 P C -0.568 176.821 177.300 0.148 0.000 1.223 41 P CA -0.122 63.030 63.100 0.087 0.000 0.784 41 P CB 2.038 33.783 31.700 0.075 0.000 0.923 42 V N -0.470 119.481 119.914 0.061 0.000 3.141 42 V HA 0.569 4.688 4.120 -0.002 0.000 0.312 42 V C -0.661 175.416 176.094 -0.028 0.000 1.157 42 V CA -1.284 61.056 62.300 0.067 0.000 1.041 42 V CB 1.771 33.639 31.823 0.074 0.000 1.071 42 V HN 0.268 nan 8.190 nan 0.000 0.441 43 L N 2.320 123.518 121.223 -0.041 0.000 2.289 43 L HA 0.522 4.860 4.340 -0.002 0.000 0.285 43 L C -0.707 176.040 176.870 -0.204 0.000 1.049 43 L CA -0.651 54.113 54.840 -0.127 0.000 0.804 43 L CB 1.578 43.599 42.059 -0.063 0.000 1.195 43 L HN 0.491 nan 8.230 nan 0.000 0.428 44 I N 3.886 124.185 120.570 -0.451 0.000 2.297 44 I HA 0.224 4.393 4.170 -0.002 0.000 0.291 44 I C 0.051 176.003 176.117 -0.274 0.000 1.033 44 I CA 0.006 61.029 61.300 -0.461 0.000 1.253 44 I CB 1.303 38.783 38.000 -0.867 0.000 1.396 44 I HN 0.694 nan 8.210 nan 0.000 0.476 45 Q N 4.954 124.696 119.800 -0.096 0.000 2.333 45 Q HA 0.463 4.802 4.340 -0.002 0.000 0.265 45 Q C -1.218 174.805 176.000 0.039 0.000 0.989 45 Q CA -0.347 55.450 55.803 -0.010 0.000 0.842 45 Q CB 1.440 30.181 28.738 0.006 0.000 1.262 45 Q HN 0.636 nan 8.270 nan 0.000 0.451 46 S N 3.278 119.018 115.700 0.067 0.000 2.519 46 S HA 0.650 5.119 4.470 -0.002 0.000 0.309 46 S C -1.021 173.606 174.600 0.045 0.000 1.100 46 S CA -0.681 57.567 58.200 0.081 0.000 1.059 46 S CB 1.349 64.620 63.200 0.118 0.000 1.008 46 S HN 0.581 nan 8.310 nan 0.000 0.478 47 R N 1.719 122.236 120.500 0.029 0.000 2.744 47 R HA 0.600 4.938 4.340 -0.002 0.000 0.279 47 R C -1.094 175.113 176.300 -0.154 0.000 0.977 47 R CA -0.514 55.521 56.100 -0.108 0.000 0.906 47 R CB 1.100 31.288 30.300 -0.187 0.000 1.197 47 R HN 0.495 nan 8.270 nan 0.000 0.463 48 I N 3.192 123.602 120.570 -0.267 0.000 2.441 48 I HA 0.382 4.551 4.170 -0.002 0.000 0.295 48 I C -0.726 175.191 176.117 -0.334 0.000 0.994 48 I CA -0.665 60.537 61.300 -0.162 0.000 1.144 48 I CB 1.328 39.303 38.000 -0.040 0.000 1.314 48 I HN 0.559 nan 8.210 nan 0.000 0.445 49 Y N 2.663 123.036 120.300 0.122 0.000 2.499 49 Y HA 0.362 4.910 4.550 -0.002 0.000 0.347 49 Y C 0.279 176.276 175.900 0.162 0.000 0.987 49 Y CA -0.903 57.275 58.100 0.130 0.000 1.044 49 Y CB 1.511 40.043 38.460 0.119 0.000 1.245 49 Y HN 0.470 nan 8.280 nan 0.000 0.461 60 P HA 0.027 nan 4.420 nan 0.000 0.217 60 P C 0.453 177.617 177.300 -0.227 0.000 1.151 60 P CA 0.442 63.484 63.100 -0.096 0.000 0.828 60 P CB 0.223 31.881 31.700 -0.070 0.000 0.788 61 F N -0.034 119.914 119.950 -0.002 0.000 2.404 61 F HA 0.302 4.828 4.527 -0.002 0.000 0.339 61 F C 0.515 176.291 175.800 -0.040 0.000 1.105 61 F CA -0.793 57.168 58.000 -0.066 0.000 1.087 61 F CB 1.404 40.330 39.000 -0.124 0.000 1.143 61 F HN -0.379 nan 8.300 nan 0.000 0.491 62 V N 4.343 124.338 119.914 0.135 0.000 2.495 62 V HA 0.457 4.575 4.120 -0.002 0.000 0.298 62 V C -0.581 175.572 176.094 0.099 0.000 1.031 62 V CA -0.877 61.474 62.300 0.084 0.000 0.871 62 V CB 1.881 33.732 31.823 0.046 0.000 0.988 62 V HN 0.464 nan 8.190 nan 0.000 0.432 63 V N 3.771 123.733 119.914 0.079 0.000 2.394 63 V HA 0.565 4.684 4.120 -0.002 0.000 0.282 63 V C 0.166 176.303 176.094 0.072 0.000 1.031 63 V CA -0.222 62.127 62.300 0.081 0.000 0.881 63 V CB 1.756 33.626 31.823 0.079 0.000 0.982 63 V HN 0.949 nan 8.190 nan 0.000 0.451 64 T N 6.992 121.583 114.554 0.061 0.000 2.840 64 T HA 0.483 4.831 4.350 -0.002 0.000 0.287 64 T C -2.830 171.867 174.700 -0.004 0.000 0.991 64 T CA -1.155 60.966 62.100 0.035 0.000 0.964 64 T CB 2.001 70.881 68.868 0.020 0.000 0.954 64 T HN 0.447 nan 8.240 nan 0.000 0.438 65 P HA 0.316 nan 4.420 nan 0.000 0.290 65 P C -1.943 175.471 177.300 0.191 0.000 1.276 65 P CA -1.984 61.157 63.100 0.069 0.000 0.808 65 P CB 0.743 32.469 31.700 0.043 0.000 0.966 66 P HA -0.031 nan 4.420 nan 0.000 0.225 66 P C -0.048 177.340 177.300 0.147 0.000 1.148 66 P CA 1.072 64.247 63.100 0.125 0.000 0.779 66 P CB 0.358 32.103 31.700 0.075 0.000 0.780 67 L N -0.353 120.991 121.223 0.201 0.000 2.611 67 L HA 0.528 4.867 4.340 -0.002 0.000 0.260 67 L C -1.481 175.546 176.870 0.263 0.000 0.924 67 L CA -1.109 53.820 54.840 0.149 0.000 0.901 67 L CB 1.406 43.510 42.059 0.076 0.000 1.369 67 L HN -0.029 nan 8.230 nan 0.000 0.415 68 F N 2.045 122.013 119.950 0.031 0.000 2.741 68 F HA 0.638 5.163 4.527 -0.002 0.000 0.311 68 F C -1.256 174.563 175.800 0.033 0.000 1.149 68 F CA -1.059 56.958 58.000 0.029 0.000 0.930 68 F CB 1.227 40.242 39.000 0.026 0.000 1.312 68 F HN 0.589 nan 8.300 nan 0.000 0.450 69 R N 1.918 122.489 120.500 0.118 0.000 2.404 69 R HA 0.749 5.087 4.340 -0.002 0.000 0.291 69 R C -1.969 174.390 176.300 0.098 0.000 1.025 69 R CA -0.746 55.367 56.100 0.022 0.000 0.991 69 R CB 1.450 31.792 30.300 0.070 0.000 1.053 69 R HN 0.844 nan 8.270 nan 0.000 0.479 70 L N 4.322 125.542 121.223 -0.005 0.000 2.446 70 L HA 0.346 4.684 4.340 -0.002 0.000 0.268 70 L C -1.233 175.654 176.870 0.028 0.000 0.975 70 L CA -0.487 54.392 54.840 0.064 0.000 0.848 70 L CB 1.515 43.585 42.059 0.017 0.000 1.225 70 L HN 0.699 nan 8.230 nan 0.000 0.410 71 D N 2.593 123.021 120.400 0.046 0.000 2.369 71 D HA 0.336 4.975 4.640 -0.002 0.000 0.241 71 D C 0.175 176.470 176.300 -0.008 0.000 1.271 71 D CA 0.256 54.270 54.000 0.024 0.000 0.942 71 D CB 0.835 41.655 40.800 0.033 0.000 1.129 71 D HN 0.711 nan 8.370 nan 0.000 0.476 72 A N 0.918 123.725 122.820 -0.023 0.000 2.520 72 A HA 0.065 4.384 4.320 -0.002 0.000 0.245 72 A C 0.708 178.264 177.584 -0.047 0.000 1.072 72 A CA -0.029 51.969 52.037 -0.066 0.000 0.761 72 A CB -0.020 18.949 19.000 -0.051 0.000 1.004 72 A HN 0.569 nan 8.150 nan 0.000 0.499 73 K N -0.039 120.321 120.400 -0.066 0.000 3.349 73 K HA -0.146 4.173 4.320 -0.002 0.000 0.310 73 K C -0.193 176.399 176.600 -0.014 0.000 1.267 73 K CA 1.199 57.462 56.287 -0.040 0.000 0.920 73 K CB -1.629 30.852 32.500 -0.032 0.000 1.240 73 K HN 0.852 nan 8.250 nan 0.000 0.453 74 Q N 0.747 120.546 119.800 -0.002 0.000 2.227 74 Q HA 0.368 4.707 4.340 -0.002 0.000 0.245 74 Q C -0.023 176.002 176.000 0.041 0.000 0.926 74 Q CA -0.108 55.710 55.803 0.024 0.000 0.895 74 Q CB 1.512 30.275 28.738 0.042 0.000 1.230 74 Q HN 0.274 nan 8.270 nan 0.000 0.450 75 Q N 1.294 121.124 119.800 0.049 0.000 2.365 75 Q HA 0.457 4.796 4.340 -0.002 0.000 0.269 75 Q C -1.185 174.859 176.000 0.074 0.000 1.061 75 Q CA -0.444 55.396 55.803 0.061 0.000 0.816 75 Q CB 1.613 30.373 28.738 0.036 0.000 1.325 75 Q HN 0.526 nan 8.270 nan 0.000 0.446 76 N N 0.146 118.908 118.700 0.104 0.000 2.647 76 N HA 0.428 5.166 4.740 -0.002 0.000 0.266 76 N C -1.800 173.724 175.510 0.024 0.000 1.373 76 N CA -0.276 52.802 53.050 0.047 0.000 0.807 76 N CB 2.410 40.919 38.487 0.037 0.000 1.513 76 N HN 0.650 nan 8.380 nan 0.000 0.505 77 S N 0.357 116.021 115.700 -0.060 0.000 2.503 77 S HA 0.709 5.177 4.470 -0.002 0.000 0.301 77 S C -0.511 174.041 174.600 -0.080 0.000 1.087 77 S CA -0.766 57.413 58.200 -0.035 0.000 1.042 77 S CB 1.075 64.259 63.200 -0.026 0.000 1.043 77 S HN 0.398 nan 8.310 nan 0.000 0.489 78 L N 2.122 123.343 121.223 -0.004 0.000 2.343 78 L HA 0.623 4.962 4.340 -0.002 0.000 0.275 78 L C 0.485 177.367 176.870 0.020 0.000 1.056 78 L CA -0.840 54.007 54.840 0.011 0.000 0.804 78 L CB 1.177 43.287 42.059 0.086 0.000 1.203 78 L HN 0.715 nan 8.230 nan 0.000 0.440 79 R N 1.855 122.369 120.500 0.024 0.000 2.460 79 R HA 0.670 5.008 4.340 -0.002 0.000 0.303 79 R C -1.323 175.034 176.300 0.095 0.000 0.968 79 R CA -0.544 55.588 56.100 0.053 0.000 0.889 79 R CB 1.079 31.401 30.300 0.037 0.000 1.123 79 R HN 0.500 nan 8.270 nan 0.000 0.455 80 I N 3.321 123.981 120.570 0.150 0.000 2.406 80 I HA 0.501 4.670 4.170 -0.002 0.000 0.290 80 I C -0.585 175.735 176.117 0.338 0.000 0.999 80 I CA -0.133 61.294 61.300 0.212 0.000 1.124 80 I CB 2.106 40.225 38.000 0.199 0.000 1.289 80 I HN 0.722 nan 8.210 nan 0.000 0.441 81 A N 5.809 128.793 122.820 0.272 0.000 2.449 81 A HA 0.698 5.017 4.320 -0.002 0.000 0.302 81 A C -1.100 176.524 177.584 0.067 0.000 1.048 81 A CA -0.608 51.577 52.037 0.246 0.000 0.708 81 A CB 1.854 20.936 19.000 0.138 0.000 1.274 81 A HN 0.597 nan 8.150 nan 0.000 0.410 82 Q N 0.829 120.591 119.800 -0.064 0.000 2.245 82 Q HA 0.692 5.031 4.340 -0.002 0.000 0.256 82 Q C -1.052 174.821 176.000 -0.212 0.000 0.942 82 Q CA -0.494 55.016 55.803 -0.488 0.000 0.896 82 Q CB 1.845 30.070 28.738 -0.855 0.000 1.272 82 Q HN 1.228 nan 8.270 nan 0.000 0.442 83 A N 2.591 125.282 122.820 -0.215 0.000 2.547 83 A HA 0.656 4.974 4.320 -0.002 0.000 0.279 83 A C -0.151 177.386 177.584 -0.079 0.000 1.088 83 A CA 0.212 52.191 52.037 -0.097 0.000 0.796 83 A CB 0.607 nan 19.000 nan 0.000 1.308 83 A HN 1.090 nan 8.150 nan 0.000 0.415 84 G N 1.068 109.843 108.800 -0.040 0.000 2.828 84 G HA2 0.555 4.513 3.960 -0.002 0.000 0.463 84 G HA3 0.555 4.513 3.960 -0.002 0.000 0.463 84 G C 1.157 176.029 174.900 -0.045 0.000 1.394 84 G CA 0.588 45.669 45.100 -0.030 0.000 0.862 84 G HN 3.103 nan 8.290 nan 0.000 0.540 85 G N -3.081 105.667 108.800 -0.087 0.000 2.705 85 G HA2 0.498 4.456 3.960 -0.002 0.000 0.686 85 G HA3 0.498 4.456 3.960 -0.002 0.000 0.686 85 G C 0.240 175.001 174.900 -0.233 0.000 1.285 85 G CA 0.576 45.553 45.100 -0.204 0.000 0.800 85 G HN 2.571 nan 8.290 nan 0.000 0.611 86 V N 0.973 120.709 119.914 -0.296 0.000 2.567 86 V HA 0.855 4.973 4.120 -0.002 0.000 0.289 86 V C 0.096 175.942 176.094 -0.414 0.000 1.049 86 V CA -0.566 61.615 62.300 -0.199 0.000 0.969 86 V CB 1.091 nan 31.823 nan 0.000 0.995 86 V HN 0.987 nan 8.190 nan 0.000 0.471 87 F N 3.828 123.777 119.950 -0.002 0.000 2.551 87 F HA 0.665 5.191 4.527 -0.001 0.000 0.316 87 F C -1.963 173.844 175.800 0.012 0.000 1.089 87 F CA -2.301 55.709 58.000 0.017 0.000 0.915 87 F CB 1.870 40.891 39.000 0.035 0.000 1.186 87 F HN 0.394 nan 8.300 nan 0.000 0.456 88 P HA 0.157 nan 4.420 nan 0.000 0.266 88 P C 0.214 177.576 177.300 0.103 0.000 1.193 88 P CA -0.147 63.016 63.100 0.105 0.000 0.770 88 P CB 0.785 32.530 31.700 0.075 0.000 0.836 89 R N 1.495 122.023 120.500 0.047 0.000 2.373 89 R HA 0.038 4.376 4.340 -0.002 0.000 0.221 89 R C 0.601 176.887 176.300 -0.024 0.000 0.893 89 R CA 0.455 56.569 56.100 0.023 0.000 1.049 89 R CB 0.020 30.334 30.300 0.024 0.000 1.119 89 R HN 0.598 nan 8.270 nan 0.000 0.535 90 D N 0.128 120.503 120.400 -0.042 0.000 2.340 90 D HA 0.054 4.693 4.640 -0.002 0.000 0.217 90 D C 0.092 176.305 176.300 -0.146 0.000 1.081 90 D CA 0.060 54.007 54.000 -0.088 0.000 0.842 90 D CB 0.579 41.334 40.800 -0.075 0.000 0.934 90 D HN -0.068 nan 8.370 nan 0.000 0.511 91 K N 0.363 120.686 120.400 -0.127 0.000 2.570 91 K HA 0.125 4.444 4.320 -0.002 0.000 0.256 91 K C -1.100 175.454 176.600 -0.077 0.000 0.939 91 K CA -0.489 55.711 56.287 -0.145 0.000 0.833 91 K CB 2.240 34.688 32.500 -0.087 0.000 1.318 91 K HN -0.186 nan 8.250 nan 0.000 0.433 92 E N 1.189 121.337 120.200 -0.087 0.000 2.415 92 E HA 0.099 4.448 4.350 -0.002 0.000 0.262 92 E C -0.647 176.083 176.600 0.216 0.000 1.038 92 E CA 0.303 56.752 56.400 0.083 0.000 0.921 92 E CB 1.166 30.990 29.700 0.208 0.000 0.950 92 E HN 0.349 nan 8.360 nan 0.000 0.438 93 S N 1.484 117.306 115.700 0.204 0.000 2.578 93 S HA 0.489 4.958 4.470 -0.002 0.000 0.301 93 S C -0.987 173.618 174.600 0.008 0.000 1.091 93 S CA -0.742 57.590 58.200 0.220 0.000 1.032 93 S CB 1.107 64.479 63.200 0.285 0.000 1.064 93 S HN 0.311 nan 8.310 nan 0.000 0.508 94 L N 2.836 123.972 121.223 -0.146 0.000 2.356 94 L HA 0.623 4.962 4.340 -0.002 0.000 0.277 94 L C -0.785 175.904 176.870 -0.302 0.000 0.996 94 L CA 0.022 54.552 54.840 -0.517 0.000 0.822 94 L CB 0.882 42.289 42.059 -1.086 0.000 1.256 94 L HN 0.562 nan 8.230 nan 0.000 0.413 95 K N 3.296 123.475 120.400 -0.368 0.000 2.378 95 K HA 0.539 4.858 4.320 -0.002 0.000 0.244 95 K C -1.766 174.644 176.600 -0.316 0.000 1.039 95 K CA -0.641 55.529 56.287 -0.194 0.000 0.863 95 K CB 1.938 34.344 32.500 -0.156 0.000 1.326 95 K HN 0.473 nan 8.250 nan 0.000 0.460 96 W N 1.617 122.898 121.300 -0.032 0.000 2.600 96 W HA 0.386 5.044 4.660 -0.003 0.000 0.325 96 W C -0.902 175.645 176.519 0.047 0.000 1.034 96 W CA -0.623 56.728 57.345 0.010 0.000 1.226 96 W CB 1.050 30.553 29.460 0.072 0.000 1.379 96 W HN 0.248 nan 8.180 nan 0.000 0.466 97 L N 4.749 126.096 121.223 0.207 0.000 2.264 97 L HA 0.632 4.971 4.340 -0.002 0.000 0.289 97 L C -0.800 176.210 176.870 0.233 0.000 1.044 97 L CA -0.262 54.673 54.840 0.159 0.000 0.807 97 L CB 0.244 42.339 42.059 0.060 0.000 1.192 97 L HN 0.456 nan 8.230 nan 0.000 0.425 98 c N 4.583 123.330 118.600 0.244 0.000 2.351 98 c HA 0.714 5.283 4.570 -0.002 0.000 0.326 98 c C -0.242 173.940 174.090 0.153 0.000 1.272 98 c CA -0.867 55.595 56.329 0.222 0.000 1.650 98 c CB 1.218 43.913 42.510 0.307 0.000 2.257 98 c HN 0.601 nan 8.230 nan 0.000 0.505 99 V N 4.140 124.125 119.914 0.117 0.000 2.376 99 V HA 0.432 4.551 4.120 -0.002 0.000 0.287 99 V C -0.112 176.021 176.094 0.065 0.000 1.015 99 V CA -0.498 61.855 62.300 0.087 0.000 0.834 99 V CB 1.335 33.209 31.823 0.085 0.000 1.001 99 V HN 0.820 nan 8.190 nan 0.000 0.428 100 K N 3.381 123.811 120.400 0.049 0.000 2.206 100 K HA 0.686 5.004 4.320 -0.002 0.000 0.264 100 K C 0.205 176.814 176.600 0.015 0.000 0.967 100 K CA -0.470 55.841 56.287 0.040 0.000 0.844 100 K CB 1.724 34.251 32.500 0.045 0.000 1.099 100 K HN 0.820 nan 8.250 nan 0.000 0.441 101 G N 5.429 114.251 108.800 0.037 0.000 2.504 101 G HA2 0.333 4.292 3.960 -0.002 0.000 0.326 101 G HA3 0.333 4.292 3.960 -0.002 0.000 0.326 101 G C -0.260 174.694 174.900 0.089 0.000 1.073 101 G CA -0.647 44.477 45.100 0.041 0.000 1.030 101 G HN 0.613 nan 8.290 nan 0.000 0.448 102 I N 4.164 124.767 120.570 0.056 0.000 2.322 102 I HA 0.179 4.348 4.170 -0.002 0.000 0.292 102 I C -2.000 174.185 176.117 0.114 0.000 1.060 102 I CA -1.878 59.465 61.300 0.072 0.000 1.309 102 I CB 1.615 39.634 38.000 0.031 0.000 1.415 102 I HN 0.229 nan 8.210 nan 0.000 0.492 103 P HA 0.235 nan 4.420 nan 0.000 0.279 103 P C -2.382 174.955 177.300 0.063 0.000 1.318 103 P CA -0.784 62.426 63.100 0.184 0.000 0.819 103 P CB -0.088 31.721 31.700 0.181 0.000 0.927 104 P HA -0.194 nan 4.420 nan 0.000 0.218 104 P C -0.055 177.233 177.300 -0.021 0.000 1.036 104 P CA 0.694 63.793 63.100 -0.002 0.000 0.787 104 P CB -0.409 31.283 31.700 -0.014 0.000 0.527 126 V N 1.820 121.735 119.914 0.001 0.000 2.427 126 V HA 0.630 4.748 4.120 -0.002 0.000 0.268 126 V C 0.825 176.920 176.094 0.002 0.000 1.046 126 V CA 0.437 62.737 62.300 0.000 0.000 0.970 126 V CB 0.784 32.607 31.823 0.001 0.000 1.001 126 V HN 0.710 nan 8.190 nan 0.000 0.476 127 G N 4.370 113.169 108.800 -0.000 0.000 2.437 127 G HA2 0.551 4.510 3.960 -0.002 0.000 0.315 127 G HA3 0.551 4.510 3.960 -0.002 0.000 0.315 127 G C -0.551 174.348 174.900 -0.001 0.000 1.210 127 G CA -0.460 44.640 45.100 0.001 0.000 0.943 127 G HN 0.855 nan 8.290 nan 0.000 0.471 128 V N -0.164 119.752 119.914 0.003 0.000 2.364 128 V HA 0.792 4.911 4.120 -0.002 0.000 0.272 128 V C -0.013 176.081 176.094 -0.001 0.000 1.036 128 V CA -1.039 61.261 62.300 -0.001 0.000 0.880 128 V CB 0.208 32.036 31.823 0.007 0.000 0.991 128 V HN 0.819 nan 8.190 nan 0.000 0.460 129 F N 4.625 124.565 119.950 -0.017 0.000 2.311 129 F HA 0.800 5.326 4.527 -0.002 0.000 0.371 129 F C -0.273 175.492 175.800 -0.059 0.000 1.083 129 F CA -0.732 57.254 58.000 -0.022 0.000 1.113 129 F CB 1.242 40.229 39.000 -0.023 0.000 1.349 129 F HN 0.820 nan 8.300 nan 0.000 0.470 130 V N 2.923 122.795 119.914 -0.070 0.000 2.547 130 V HA 0.751 4.870 4.120 -0.002 0.000 0.299 130 V C -0.618 175.318 176.094 -0.264 0.000 1.040 130 V CA -0.619 61.553 62.300 -0.212 0.000 0.913 130 V CB 1.887 33.558 31.823 -0.253 0.000 0.992 130 V HN 1.050 nan 8.190 nan 0.000 0.449 131 Q N 4.759 124.304 119.800 -0.426 0.000 2.337 131 Q HA 0.595 4.933 4.340 -0.002 0.000 0.270 131 Q C -1.938 173.713 176.000 -0.582 0.000 1.043 131 Q CA -0.291 55.340 55.803 -0.288 0.000 0.794 131 Q CB 1.827 30.494 28.738 -0.118 0.000 1.281 131 Q HN 0.632 nan 8.270 nan 0.000 0.446 132 F N 1.469 121.261 119.950 -0.263 0.000 2.523 132 F HA 0.908 5.434 4.527 -0.002 0.000 0.329 132 F C -0.039 175.513 175.800 -0.413 0.000 1.061 132 F CA -0.809 56.881 58.000 -0.517 0.000 0.967 132 F CB 2.363 40.795 39.000 -0.948 0.000 1.218 132 F HN 0.636 nan 8.300 nan 0.000 0.480 133 A N 2.508 125.295 122.820 -0.054 0.000 2.381 133 A HA 0.695 5.013 4.320 -0.002 0.000 0.299 133 A C -0.983 176.606 177.584 0.009 0.000 1.049 133 A CA -0.569 51.472 52.037 0.007 0.000 0.715 133 A CB 0.656 19.676 19.000 0.034 0.000 1.222 133 A HN 0.714 nan 8.150 nan 0.000 0.428 134 I N 2.268 122.859 120.570 0.036 0.000 2.471 134 I HA 0.088 4.256 4.170 -0.002 0.000 0.286 134 I C 0.163 176.303 176.117 0.038 0.000 1.079 134 I CA -0.105 61.214 61.300 0.031 0.000 1.398 134 I CB 0.831 38.865 38.000 0.057 0.000 1.403 134 I HN 0.639 nan 8.210 nan 0.000 0.530 135 N N 6.011 124.725 118.700 0.025 0.000 2.558 135 N HA 0.139 4.878 4.740 -0.002 0.000 0.242 135 N C -0.746 174.783 175.510 0.033 0.000 0.979 135 N CA -0.403 52.666 53.050 0.032 0.000 0.931 135 N CB 0.414 38.912 38.487 0.019 0.000 1.122 135 N HN 0.380 nan 8.380 nan 0.000 0.508 136 N N 3.257 121.989 118.700 0.054 0.000 2.437 136 N HA 0.226 4.965 4.740 -0.002 0.000 0.243 136 N C -1.197 174.372 175.510 0.098 0.000 1.041 136 N CA -0.217 52.872 53.050 0.065 0.000 0.940 136 N CB 0.092 38.616 38.487 0.063 0.000 1.133 136 N HN 0.373 nan 8.380 nan 0.000 0.506 137 c N 5.091 123.761 118.600 0.116 0.000 2.355 137 c HA 0.678 5.247 4.570 -0.002 0.000 0.332 137 c C 0.498 174.787 174.090 0.332 0.000 1.255 137 c CA -0.948 55.511 56.329 0.217 0.000 1.792 137 c CB -0.685 41.911 42.510 0.144 0.000 2.300 137 c HN 0.679 nan 8.230 nan 0.000 0.515 138 I N -0.495 120.270 120.570 0.325 0.000 2.730 138 I HA 0.592 4.761 4.170 -0.002 0.000 0.298 138 I C -0.643 175.436 176.117 -0.064 0.000 1.089 138 I CA -0.876 60.521 61.300 0.162 0.000 1.041 138 I CB 1.307 39.337 38.000 0.049 0.000 1.235 138 I HN 0.454 nan 8.210 nan 0.000 0.423 139 K N 3.490 123.603 120.400 -0.479 0.000 2.401 139 K HA 0.331 4.649 4.320 -0.002 0.000 0.278 139 K C -0.837 175.473 176.600 -0.484 0.000 1.018 139 K CA -0.389 55.375 56.287 -0.871 0.000 0.981 139 K CB 1.029 32.972 32.500 -0.929 0.000 0.933 139 K HN 0.497 nan 8.250 nan 0.000 0.477 140 L N 5.186 126.110 121.223 -0.498 0.000 2.301 140 L HA 0.302 4.641 4.340 -0.002 0.000 0.278 140 L C -1.397 175.227 176.870 -0.410 0.000 1.022 140 L CA -0.241 54.373 54.840 -0.377 0.000 0.854 140 L CB 0.567 42.392 42.059 -0.391 0.000 1.226 140 L HN 0.483 nan 8.230 nan 0.000 0.429 141 L N 5.988 127.033 121.223 -0.297 0.000 2.261 141 L HA 0.428 4.767 4.340 -0.002 0.000 0.289 141 L C -0.379 176.434 176.870 -0.096 0.000 1.059 141 L CA -0.584 54.122 54.840 -0.224 0.000 0.816 141 L CB 1.380 43.348 42.059 -0.153 0.000 1.191 141 L HN 0.326 nan 8.230 nan 0.000 0.431 142 V N 4.635 124.497 119.914 -0.087 0.000 2.334 142 V HA 0.321 4.439 4.120 -0.002 0.000 0.267 142 V C 0.283 176.394 176.094 0.028 0.000 1.040 142 V CA -0.474 61.809 62.300 -0.028 0.000 0.866 142 V CB 0.905 32.671 31.823 -0.095 0.000 1.019 142 V HN 0.667 nan 8.190 nan 0.000 0.468 143 R N 6.867 127.406 120.500 0.066 0.000 2.310 143 R HA 0.449 4.788 4.340 -0.002 0.000 0.324 143 R C -2.823 173.508 176.300 0.051 0.000 0.955 143 R CA -1.998 54.149 56.100 0.078 0.000 0.830 143 R CB 1.915 32.297 30.300 0.137 0.000 1.154 143 R HN 0.384 nan 8.270 nan 0.000 0.458 144 P HA 0.033 nan 4.420 nan 0.000 0.267 144 P C -0.328 176.989 177.300 0.028 0.000 1.205 144 P CA 0.190 63.299 63.100 0.015 0.000 0.765 144 P CB 0.546 32.245 31.700 -0.001 0.000 0.828 145 N N 1.984 120.701 118.700 0.027 0.000 2.417 145 N HA -0.203 4.536 4.740 -0.002 0.000 0.187 145 N C 1.223 176.753 175.510 0.032 0.000 1.027 145 N CA 0.577 53.645 53.050 0.031 0.000 0.891 145 N CB 0.118 38.617 38.487 0.019 0.000 0.956 145 N HN 0.572 nan 8.380 nan 0.000 0.442 146 E N 0.713 120.924 120.200 0.018 0.000 2.285 146 E HA -0.054 4.295 4.350 -0.002 0.000 0.194 146 E C 0.616 177.219 176.600 0.004 0.000 0.997 146 E CA 0.264 56.670 56.400 0.009 0.000 0.845 146 E CB -0.155 29.543 29.700 -0.003 0.000 0.782 146 E HN 0.397 nan 8.360 nan 0.000 0.491 147 L N 1.761 122.981 121.223 -0.005 0.000 2.453 147 L HA 0.221 4.560 4.340 -0.002 0.000 0.272 147 L C 0.626 177.576 176.870 0.134 0.000 1.182 147 L CA 0.232 55.060 54.840 -0.021 0.000 0.858 147 L CB 0.125 42.102 42.059 -0.137 0.000 1.120 147 L HN 0.069 nan 8.230 nan 0.000 0.474 148 K N 2.530 123.041 120.400 0.185 0.000 2.221 148 K HA 0.713 5.032 4.320 -0.002 0.000 0.258 148 K C 0.340 177.208 176.600 0.446 0.000 0.944 148 K CA 0.078 56.514 56.287 0.249 0.000 0.823 148 K CB 1.372 nan 32.500 nan 0.000 1.113 148 K HN 0.993 nan 8.250 nan 0.000 0.431 149 G N 0.374 109.365 108.800 0.317 0.000 2.642 149 G HA2 0.151 4.110 3.960 -0.002 0.000 0.231 149 G HA3 0.151 4.110 3.960 -0.002 0.000 0.231 149 G C 0.296 175.274 174.900 0.131 0.000 1.338 149 G CA 0.691 45.941 45.100 0.250 0.000 0.883 149 G HN 2.227 nan 8.290 nan 0.000 0.570 150 T N -3.279 111.195 114.554 -0.133 0.000 2.841 150 T HA 0.738 5.087 4.350 -0.002 0.000 0.296 150 T C -1.892 172.433 174.700 -0.624 0.000 1.166 150 T CA -0.574 61.237 62.100 -0.481 0.000 1.007 150 T CB 2.294 71.021 68.868 -0.234 0.000 1.253 150 T HN 0.364 nan 8.240 nan 0.000 0.511 151 P HA -0.100 nan 4.420 nan 0.000 0.217 151 P C 1.755 178.993 177.300 -0.103 0.000 1.151 151 P CA 1.316 64.216 63.100 -0.333 0.000 0.849 151 P CB -0.361 31.239 31.700 -0.166 0.000 0.787 152 I N -2.893 117.603 120.570 -0.124 0.000 2.567 152 I HA -0.228 3.941 4.170 -0.002 0.000 0.257 152 I C 1.685 177.723 176.117 -0.132 0.000 1.184 152 I CA 1.529 62.797 61.300 -0.053 0.000 1.451 152 I CB -0.995 36.982 38.000 -0.038 0.000 1.089 152 I HN -0.010 nan 8.210 nan 0.000 0.441 153 Q N 0.458 120.047 119.800 -0.352 0.000 2.378 153 Q HA 0.065 4.404 4.340 -0.002 0.000 0.205 153 Q C 1.014 176.490 176.000 -0.873 0.000 0.954 153 Q CA 1.190 56.587 55.803 -0.677 0.000 0.901 153 Q CB 0.114 28.232 28.738 -1.034 0.000 0.981 153 Q HN 0.657 nan 8.270 nan 0.000 0.483 154 F N -2.030 117.926 119.950 0.011 0.000 2.746 154 F HA 0.371 4.897 4.527 -0.002 0.000 0.320 154 F C 1.628 177.445 175.800 0.029 0.000 1.097 154 F CA -0.205 57.819 58.000 0.040 0.000 1.195 154 F CB 0.352 39.422 39.000 0.117 0.000 1.056 154 F HN -0.058 nan 8.300 nan 0.000 0.562 155 A N 0.445 123.327 122.820 0.104 0.000 2.019 155 A HA -0.221 4.097 4.320 -0.002 0.000 0.219 155 A C 2.081 179.669 177.584 0.007 0.000 1.164 155 A CA 1.880 54.009 52.037 0.152 0.000 0.644 155 A CB -0.546 18.596 19.000 0.238 0.000 0.805 155 A HN 0.464 nan 8.150 nan 0.000 0.449 156 E N 0.157 120.080 120.200 -0.462 0.000 2.268 156 E HA -0.147 4.201 4.350 -0.002 0.000 0.195 156 E C 0.835 177.487 176.600 0.086 0.000 0.995 156 E CA 0.970 57.039 56.400 -0.552 0.000 0.836 156 E CB -0.063 29.304 29.700 -0.556 0.000 0.763 156 E HN 0.567 nan 8.360 nan 0.000 0.491 157 N N 0.353 119.117 118.700 0.106 0.000 2.461 157 N HA 0.027 4.766 4.740 -0.002 0.000 0.188 157 N C -0.046 175.491 175.510 0.044 0.000 1.134 157 N CA 0.229 53.346 53.050 0.112 0.000 0.878 157 N CB 0.078 38.646 38.487 0.135 0.000 0.972 157 N HN 0.201 nan 8.380 nan 0.000 0.456 158 L N 1.505 122.733 121.223 0.008 0.000 2.525 158 L HA 0.006 4.344 4.340 -0.002 0.000 0.278 158 L C 0.758 177.410 176.870 -0.364 0.000 1.218 158 L CA 0.127 54.769 54.840 -0.331 0.000 0.878 158 L CB 0.218 41.880 42.059 -0.661 0.000 1.127 158 L HN 0.109 nan 8.230 nan 0.000 0.492 159 S N 1.454 116.844 115.700 -0.517 0.000 2.607 159 S HA 0.724 5.193 4.470 -0.002 0.000 0.303 159 S C -1.345 172.878 174.600 -0.628 0.000 1.086 159 S CA -0.899 57.105 58.200 -0.327 0.000 0.995 159 S CB 1.526 64.670 63.200 -0.093 0.000 1.084 159 S HN 0.438 nan 8.310 nan 0.000 0.507 160 W N 0.298 121.550 121.300 -0.079 0.000 2.844 160 W HA 0.714 5.373 4.660 -0.002 0.000 0.340 160 W C -0.134 176.361 176.519 -0.040 0.000 1.093 160 W CA -0.632 56.662 57.345 -0.085 0.000 1.212 160 W CB 1.906 31.302 29.460 -0.106 0.000 1.422 160 W HN 0.582 nan 8.180 nan 0.000 0.515 161 K N 1.152 121.637 120.400 0.143 0.000 2.502 161 K HA 0.660 4.979 4.320 -0.002 0.000 0.257 161 K C -1.584 175.050 176.600 0.055 0.000 0.938 161 K CA -1.014 55.321 56.287 0.080 0.000 0.819 161 K CB 2.952 35.466 32.500 0.024 0.000 1.333 161 K HN 0.216 nan 8.250 nan 0.000 0.434 162 V N 2.132 122.080 119.914 0.058 0.000 2.370 162 V HA 0.317 4.435 4.120 -0.002 0.000 0.283 162 V C -1.045 175.070 176.094 0.036 0.000 1.023 162 V CA -0.348 61.976 62.300 0.041 0.000 0.857 162 V CB 1.339 33.221 31.823 0.098 0.000 0.985 162 V HN 0.800 nan 8.190 nan 0.000 0.443 163 D N 3.478 123.887 120.400 0.015 0.000 2.591 163 D HA 0.513 5.152 4.640 -0.002 0.000 0.222 163 D C 0.352 176.646 176.300 -0.009 0.000 1.360 163 D CA 0.613 54.615 54.000 0.003 0.000 0.967 163 D CB 1.118 41.913 40.800 -0.009 0.000 1.456 163 D HN 0.863 nan 8.370 nan 0.000 0.588 164 G N 2.398 111.197 108.800 -0.002 0.000 2.149 164 G HA2 0.169 4.128 3.960 -0.002 0.000 0.235 164 G HA3 0.169 4.128 3.960 -0.002 0.000 0.235 164 G C 1.055 175.952 174.900 -0.005 0.000 1.018 164 G CA 0.589 45.683 45.100 -0.010 0.000 0.728 164 G HN 1.750 nan 8.290 nan 0.000 0.508 165 G N -1.626 107.182 108.800 0.014 0.000 2.147 165 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.244 165 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.244 165 G C 0.050 174.964 174.900 0.023 0.000 1.005 165 G CA 1.180 46.296 45.100 0.027 0.000 0.713 165 G HN 1.193 nan 8.290 nan 0.000 0.515 166 K N -0.958 119.448 120.400 0.010 0.000 2.464 166 K HA 0.663 4.981 4.320 -0.002 0.000 0.253 166 K C -0.683 175.916 176.600 -0.002 0.000 0.933 166 K CA -1.036 55.252 56.287 0.002 0.000 0.801 166 K CB 2.222 34.695 32.500 -0.045 0.000 1.271 166 K HN 0.134 nan 8.250 nan 0.000 0.430 167 L N 4.715 125.946 121.223 0.014 0.000 2.260 167 L HA 0.457 4.796 4.340 -0.002 0.000 0.289 167 L C -1.217 175.763 176.870 0.184 0.000 1.057 167 L CA 0.067 54.904 54.840 -0.006 0.000 0.811 167 L CB 0.255 42.190 42.059 -0.205 0.000 1.184 167 L HN 0.527 nan 8.230 nan 0.000 0.429 168 I N 5.698 126.332 120.570 0.107 0.000 2.330 168 I HA 0.506 4.675 4.170 -0.002 0.000 0.289 168 I C 0.263 176.343 176.117 -0.063 0.000 1.001 168 I CA -0.582 60.737 61.300 0.032 0.000 1.193 168 I CB 1.507 39.473 38.000 -0.057 0.000 1.345 168 I HN 0.736 nan 8.210 nan 0.000 0.461 169 A N 5.269 127.983 122.820 -0.177 0.000 2.328 169 A HA 0.512 4.831 4.320 -0.002 0.000 0.284 169 A C -0.203 177.100 177.584 -0.468 0.000 1.160 169 A CA -0.347 51.229 52.037 -0.768 0.000 0.818 169 A CB 0.622 19.091 19.000 -0.884 0.000 1.087 169 A HN 0.769 nan 8.150 nan 0.000 0.504 170 E N 2.223 122.098 120.200 -0.543 0.000 2.158 170 E HA 0.359 4.708 4.350 -0.002 0.000 0.271 170 E C -0.826 175.592 176.600 -0.302 0.000 0.911 170 E CA -0.512 55.699 56.400 -0.315 0.000 0.767 170 E CB 0.933 30.497 29.700 -0.226 0.000 1.120 170 E HN 0.472 nan 8.360 nan 0.000 0.405 171 N N 6.019 124.604 118.700 -0.192 0.000 2.609 171 N HA 0.282 5.021 4.740 -0.002 0.000 0.234 171 N C -2.062 173.384 175.510 -0.106 0.000 1.001 171 N CA -2.511 50.457 53.050 -0.136 0.000 0.926 171 N CB 1.411 39.845 38.487 -0.089 0.000 1.130 171 N HN 0.387 nan 8.380 nan 0.000 0.510 172 P HA -0.010 nan 4.420 nan 0.000 0.241 172 P C 0.072 177.304 177.300 -0.112 0.000 1.191 172 P CA 0.323 63.369 63.100 -0.090 0.000 0.771 172 P CB 0.087 31.747 31.700 -0.067 0.000 0.929 173 S N 0.669 116.312 115.700 -0.096 0.000 2.652 173 S HA 0.364 4.833 4.470 -0.002 0.000 0.270 173 S C -1.812 172.666 174.600 -0.205 0.000 1.243 173 S CA -1.350 56.760 58.200 -0.151 0.000 0.999 173 S CB 0.879 64.095 63.200 0.026 0.000 0.973 173 S HN -0.069 nan 8.310 nan 0.000 0.544 174 P HA 0.269 nan 4.420 nan 0.000 0.257 174 P C -0.839 176.112 177.300 -0.583 0.000 1.325 174 P CA -0.053 62.753 63.100 -0.491 0.000 0.850 174 P CB -0.428 30.910 31.700 -0.603 0.000 1.324 175 F N -0.780 119.116 119.950 -0.091 0.000 2.492 175 F HA 0.371 4.897 4.527 -0.002 0.000 0.327 175 F C 0.831 176.591 175.800 -0.067 0.000 1.079 175 F CA -1.420 56.571 58.000 -0.015 0.000 0.967 175 F CB 0.694 39.738 39.000 0.073 0.000 1.169 175 F HN -0.251 nan 8.300 nan 0.000 0.472 176 Y N 2.992 123.373 120.300 0.134 0.000 2.632 176 Y HA 0.063 4.611 4.550 -0.002 0.000 0.329 176 Y C 0.481 176.452 175.900 0.118 0.000 1.174 176 Y CA 0.046 58.176 58.100 0.051 0.000 1.469 176 Y CB 0.252 38.637 38.460 -0.125 0.000 1.242 176 Y HN 0.251 nan 8.280 nan 0.000 0.540 177 M N 4.331 124.075 119.600 0.241 0.000 2.206 177 M HA 0.145 4.623 4.480 -0.002 0.000 0.353 177 M C -0.658 175.790 176.300 0.247 0.000 1.242 177 M CA -0.231 55.204 55.300 0.226 0.000 1.179 177 M CB -0.216 32.492 32.600 0.180 0.000 1.374 177 M HN 0.593 nan 8.290 nan 0.000 0.427 178 N N 3.931 122.758 118.700 0.211 0.000 2.739 178 N HA 0.232 4.971 4.740 -0.002 0.000 0.266 178 N C -0.133 175.491 175.510 0.191 0.000 1.168 178 N CA -0.155 53.004 53.050 0.182 0.000 1.055 178 N CB 0.433 38.975 38.487 0.092 0.000 1.393 178 N HN 0.534 nan 8.380 nan 0.000 0.514 179 I N 0.779 121.490 120.570 0.236 0.000 2.752 179 I HA -0.072 4.097 4.170 -0.002 0.000 0.289 179 I C 1.465 177.697 176.117 0.192 0.000 1.197 179 I CA 0.672 62.127 61.300 0.258 0.000 1.432 179 I CB 0.575 38.755 38.000 0.300 0.000 1.359 179 I HN 0.620 nan 8.210 nan 0.000 0.571 180 G N 5.337 114.242 108.800 0.175 0.000 2.944 180 G HA2 0.094 4.052 3.960 -0.002 0.000 0.223 180 G HA3 0.094 4.052 3.960 -0.002 0.000 0.223 180 G C 0.290 175.255 174.900 0.108 0.000 1.071 180 G CA 0.050 45.225 45.100 0.124 0.000 0.806 180 G HN 0.689 nan 8.290 nan 0.000 0.538 181 E N -0.346 119.929 120.200 0.126 0.000 2.347 181 E HA 0.507 4.856 4.350 -0.002 0.000 0.285 181 E C -2.390 174.275 176.600 0.108 0.000 0.925 181 E CA -0.730 55.724 56.400 0.091 0.000 0.779 181 E CB 2.283 32.020 29.700 0.062 0.000 1.233 181 E HN 0.017 nan 8.360 nan 0.000 0.414 182 L N 3.466 124.719 121.223 0.051 0.000 2.562 182 L HA 0.525 4.864 4.340 -0.002 0.000 0.266 182 L C -1.536 175.318 176.870 -0.027 0.000 0.949 182 L CA 0.002 54.838 54.840 -0.007 0.000 0.879 182 L CB 2.005 43.985 42.059 -0.131 0.000 1.278 182 L HN 0.599 nan 8.230 nan 0.000 0.404 183 T N 1.541 116.082 114.554 -0.021 0.000 2.886 183 T HA 0.718 5.067 4.350 -0.002 0.000 0.292 183 T C -1.137 173.606 174.700 0.071 0.000 1.012 183 T CA -0.465 61.643 62.100 0.014 0.000 0.982 183 T CB 1.332 70.202 68.868 0.003 0.000 1.018 183 T HN 0.393 nan 8.240 nan 0.000 0.451 184 F N 2.506 122.396 119.950 -0.100 0.000 2.518 184 F HA 0.623 5.149 4.527 -0.002 0.000 0.323 184 F C 0.945 176.715 175.800 -0.049 0.000 1.129 184 F CA -0.271 57.672 58.000 -0.094 0.000 0.920 184 F CB 1.380 40.325 39.000 -0.091 0.000 1.160 184 F HN 1.179 nan 8.300 nan 0.000 0.440 185 G N 3.394 111.846 108.800 -0.580 0.000 2.321 185 G HA2 0.055 4.014 3.960 -0.002 0.000 0.287 185 G HA3 0.055 4.014 3.960 -0.002 0.000 0.287 185 G C 1.108 175.885 174.900 -0.205 0.000 1.018 185 G CA 0.867 45.699 45.100 -0.447 0.000 0.855 185 G HN 2.266 nan 8.290 nan 0.000 0.507 186 G N -1.843 106.881 108.800 -0.125 0.000 2.176 186 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.253 186 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.253 186 G C 0.264 175.140 174.900 -0.039 0.000 0.979 186 G CA 0.992 46.050 45.100 -0.069 0.000 0.641 186 G HN 1.008 nan 8.290 nan 0.000 0.530 187 K N 0.871 121.256 120.400 -0.026 0.000 2.182 187 K HA 0.567 4.886 4.320 -0.002 0.000 0.262 187 K C 0.322 176.941 176.600 0.032 0.000 0.957 187 K CA -0.100 56.191 56.287 0.007 0.000 0.842 187 K CB 1.796 34.306 32.500 0.017 0.000 1.099 187 K HN 0.204 nan 8.250 nan 0.000 0.438 188 S N 3.715 119.432 115.700 0.028 0.000 2.533 188 S HA 0.188 4.657 4.470 -0.002 0.000 0.282 188 S C 0.045 174.674 174.600 0.048 0.000 1.304 188 S CA -0.528 57.691 58.200 0.032 0.000 1.063 188 S CB 0.151 63.368 63.200 0.029 0.000 0.881 188 S HN 0.355 nan 8.310 nan 0.000 0.493 189 I N 6.463 127.055 120.570 0.036 0.000 2.406 189 I HA 0.409 4.578 4.170 -0.002 0.000 0.290 189 I C -2.168 173.988 176.117 0.065 0.000 0.999 189 I CA -3.000 58.328 61.300 0.046 0.000 1.124 189 I CB 1.070 39.057 38.000 -0.023 0.000 1.289 189 I HN 0.508 nan 8.210 nan 0.000 0.441 190 P HA 0.086 nan 4.420 nan 0.000 0.267 190 P C -0.070 177.370 177.300 0.233 0.000 1.209 190 P CA 0.062 63.256 63.100 0.156 0.000 0.763 190 P CB 0.423 32.222 31.700 0.165 0.000 0.816 191 S N 2.843 118.665 115.700 0.203 0.000 2.669 191 S HA 0.443 4.912 4.470 -0.002 0.000 0.270 191 S C -0.192 174.639 174.600 0.384 0.000 1.225 191 S CA -0.389 57.979 58.200 0.280 0.000 0.991 191 S CB 1.147 64.455 63.200 0.180 0.000 0.987 191 S HN 0.717 nan 8.310 nan 0.000 0.552 192 H N -0.199 119.053 119.070 0.303 0.000 3.064 192 H HA 0.252 4.807 4.556 -0.002 0.000 0.352 192 H C -1.459 173.802 175.328 -0.112 0.000 1.260 192 H CA -0.812 55.192 56.048 -0.074 0.000 1.160 192 H CB 1.197 30.693 29.762 -0.445 0.000 1.879 192 H HN 0.846 nan 8.280 nan 0.000 0.544 193 Y N 2.029 122.076 120.300 -0.422 0.000 2.550 193 Y HA 0.318 4.866 4.550 -0.002 0.000 0.343 193 Y C -0.212 175.663 175.900 -0.041 0.000 1.245 193 Y CA -0.736 57.280 58.100 -0.140 0.000 1.462 193 Y CB 0.152 38.534 38.460 -0.129 0.000 1.340 193 Y HN 0.212 nan 8.280 nan 0.000 0.604 194 I N 4.404 125.161 120.570 0.312 0.000 2.339 194 I HA 0.323 4.492 4.170 -0.002 0.000 0.290 194 I C -2.495 173.761 176.117 0.232 0.000 0.994 194 I CA -2.722 58.724 61.300 0.243 0.000 1.191 194 I CB 0.878 38.946 38.000 0.114 0.000 1.343 194 I HN 0.498 nan 8.210 nan 0.000 0.458 195 P HA 0.284 nan 4.420 nan 0.000 0.274 195 P C -2.676 174.423 177.300 -0.335 0.000 1.246 195 P CA -1.735 61.235 63.100 -0.216 0.000 0.795 195 P CB -0.451 31.275 31.700 0.044 0.000 1.006 196 P HA 0.042 nan 4.420 nan 0.000 0.268 196 P C -0.326 176.846 177.300 -0.213 0.000 1.204 196 P CA 0.223 63.112 63.100 -0.353 0.000 0.768 196 P CB -0.146 31.314 31.700 -0.400 0.000 0.842 197 K N -0.711 119.592 120.400 -0.162 0.000 3.156 197 K HA -0.142 4.176 4.320 -0.002 0.000 0.266 197 K C 0.297 176.839 176.600 -0.096 0.000 0.966 197 K CA 0.656 56.870 56.287 -0.123 0.000 0.719 197 K CB -1.705 30.723 32.500 -0.121 0.000 1.333 197 K HN 0.510 nan 8.250 nan 0.000 0.468 198 S N -1.359 114.289 115.700 -0.086 0.000 2.800 198 S HA 0.674 5.143 4.470 -0.002 0.000 0.293 198 S C -1.195 173.380 174.600 -0.042 0.000 1.209 198 S CA -0.046 58.125 58.200 -0.048 0.000 0.884 198 S CB 1.856 65.048 63.200 -0.014 0.000 1.244 198 S HN 0.374 nan 8.310 nan 0.000 0.540 199 T N -0.973 113.579 114.554 -0.003 0.000 2.883 199 T HA 0.710 5.059 4.350 -0.002 0.000 0.296 199 T C -1.693 173.065 174.700 0.097 0.000 1.117 199 T CA -0.613 61.474 62.100 -0.022 0.000 1.006 199 T CB 1.654 70.469 68.868 -0.088 0.000 1.191 199 T HN 0.659 nan 8.240 nan 0.000 0.508 200 W N 0.712 121.890 121.300 -0.203 0.000 3.129 200 W HA 0.629 5.288 4.660 -0.002 0.000 0.333 200 W C -1.494 174.785 176.519 -0.400 0.000 1.141 200 W CA -1.086 56.061 57.345 -0.331 0.000 1.224 200 W CB 2.231 31.446 29.460 -0.408 0.000 1.393 200 W HN 1.102 nan 8.180 nan 0.000 0.499 201 A N 5.028 127.302 122.820 -0.910 0.000 2.276 201 A HA 0.727 5.045 4.320 -0.002 0.000 0.316 201 A C -1.616 175.578 177.584 -0.649 0.000 1.229 201 A CA -0.305 51.390 52.037 -0.571 0.000 0.851 201 A CB 0.422 19.151 19.000 -0.451 0.000 1.165 201 A HN 0.446 nan 8.150 nan 0.000 0.513 202 F N 0.912 120.841 119.950 -0.036 0.000 2.470 202 F HA 0.341 4.867 4.527 -0.001 0.000 0.329 202 F C 0.517 176.311 175.800 -0.009 0.000 1.072 202 F CA -0.438 57.590 58.000 0.046 0.000 0.989 202 F CB 1.431 40.516 39.000 0.141 0.000 1.193 202 F HN 0.521 nan 8.300 nan 0.000 0.481 203 D N 2.049 122.563 120.400 0.191 0.000 2.264 203 D HA 0.351 4.990 4.640 -0.002 0.000 0.249 203 D C 0.064 176.447 176.300 0.137 0.000 1.070 203 D CA -0.126 53.941 54.000 0.112 0.000 0.912 203 D CB 1.559 42.407 40.800 0.079 0.000 1.193 203 D HN 0.232 nan 8.370 nan 0.000 0.427 214 V N 0.238 120.243 119.914 0.152 0.000 2.472 214 V HA 0.734 4.853 4.120 -0.002 0.000 0.290 214 V C 0.423 176.542 176.094 0.042 0.000 1.037 214 V CA -0.390 61.934 62.300 0.041 0.000 0.908 214 V CB 1.569 33.119 31.823 -0.454 0.000 0.985 214 V HN 0.627 nan 8.190 nan 0.000 0.454 215 S N 3.161 118.878 115.700 0.028 0.000 2.526 215 S HA 0.821 5.290 4.470 -0.002 0.000 0.293 215 S C -1.174 173.520 174.600 0.157 0.000 1.092 215 S CA -0.660 57.564 58.200 0.041 0.000 0.980 215 S CB 1.521 64.700 63.200 -0.036 0.000 1.048 215 S HN 0.892 nan 8.310 nan 0.000 0.483 216 W N 1.742 123.019 121.300 -0.039 0.000 3.167 216 W HA 0.798 5.457 4.660 -0.002 0.000 0.324 216 W C -1.505 175.088 176.519 0.123 0.000 1.230 216 W CA -1.072 56.295 57.345 0.037 0.000 1.184 216 W CB 0.812 30.347 29.460 0.124 0.000 1.414 216 W HN 0.471 nan 8.180 nan 0.000 0.551 217 R N 2.998 123.641 120.500 0.239 0.000 2.686 217 R HA 0.647 4.985 4.340 -0.002 0.000 0.283 217 R C -0.144 176.340 176.300 0.307 0.000 0.978 217 R CA -1.055 55.146 56.100 0.169 0.000 0.897 217 R CB 2.495 32.827 30.300 0.053 0.000 1.192 217 R HN 0.713 nan 8.270 nan 0.000 0.457 218 I N -0.941 119.818 120.570 0.315 0.000 2.934 218 I HA 0.492 4.661 4.170 -0.002 0.000 0.315 218 I C -0.259 175.950 176.117 0.153 0.000 0.997 218 I CA -0.865 60.591 61.300 0.261 0.000 1.184 218 I CB 0.814 38.976 38.000 0.271 0.000 1.400 218 I HN 0.420 nan 8.210 nan 0.000 0.549 219 I N 3.329 123.973 120.570 0.123 0.000 2.331 219 I HA 0.212 4.381 4.170 -0.002 0.000 0.292 219 I C -0.031 176.118 176.117 0.053 0.000 0.998 219 I CA -0.477 60.867 61.300 0.073 0.000 1.267 219 I CB 0.951 38.986 38.000 0.060 0.000 1.386 219 I HN 0.749 nan 8.210 nan 0.000 0.476 220 N N 3.910 122.628 118.700 0.030 0.000 2.347 220 N HA 0.053 4.791 4.740 -0.002 0.000 0.253 220 N C 0.411 175.916 175.510 -0.010 0.000 1.274 220 N CA -0.372 52.682 53.050 0.007 0.000 0.941 220 N CB 0.392 38.876 38.487 -0.004 0.000 1.200 220 N HN 0.395 nan 8.380 nan 0.000 0.514 221 D N -0.903 119.480 120.400 -0.027 0.000 2.228 221 D HA -0.156 4.483 4.640 -0.002 0.000 0.203 221 D C 0.877 177.161 176.300 -0.026 0.000 0.988 221 D CA 1.560 55.541 54.000 -0.031 0.000 0.864 221 D CB -0.077 40.700 40.800 -0.039 0.000 0.928 221 D HN 0.582 nan 8.370 nan 0.000 0.469 222 Q N -1.393 118.395 119.800 -0.021 0.000 2.319 222 Q HA 0.358 4.696 4.340 -0.002 0.000 0.202 222 Q C 1.267 177.261 176.000 -0.011 0.000 0.896 222 Q CA 0.557 56.350 55.803 -0.017 0.000 0.942 222 Q CB 0.910 29.638 28.738 -0.016 0.000 1.083 222 Q HN 0.236 nan 8.270 nan 0.000 0.510 223 G N -0.918 107.878 108.800 -0.007 0.000 2.157 223 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.239 223 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.239 223 G C 0.323 175.228 174.900 0.008 0.000 0.982 223 G CA -0.332 44.769 45.100 0.001 0.000 0.650 223 G HN 0.545 nan 8.290 nan 0.000 0.527 224 G N -0.388 108.415 108.800 0.005 0.000 2.400 224 G HA2 0.586 4.545 3.960 -0.002 0.000 0.301 224 G HA3 0.586 4.545 3.960 -0.002 0.000 0.301 224 G C 0.277 175.185 174.900 0.013 0.000 1.154 224 G CA -0.780 44.323 45.100 0.005 0.000 0.852 224 G HN 0.543 nan 8.290 nan 0.000 0.511 225 L N 1.955 123.186 121.223 0.013 0.000 2.500 225 L HA 0.069 4.408 4.340 -0.002 0.000 0.272 225 L C 0.575 177.447 176.870 0.004 0.000 1.149 225 L CA -0.276 54.575 54.840 0.019 0.000 0.897 225 L CB 0.663 42.729 42.059 0.012 0.000 1.178 225 L HN 0.586 nan 8.230 nan 0.000 0.473 226 D N 3.413 123.825 120.400 0.020 0.000 2.447 226 D HA 0.150 4.789 4.640 -0.002 0.000 0.265 226 D C 0.226 176.489 176.300 -0.060 0.000 1.250 226 D CA -0.421 53.580 54.000 0.002 0.000 1.046 226 D CB 0.711 41.547 40.800 0.060 0.000 1.095 226 D HN 0.425 nan 8.370 nan 0.000 0.555 227 R N 0.098 120.519 120.500 -0.130 0.000 2.784 227 R HA 0.232 4.571 4.340 -0.002 0.000 0.266 227 R C -0.308 175.728 176.300 -0.440 0.000 1.044 227 R CA -0.644 55.280 56.100 -0.293 0.000 1.151 227 R CB 0.065 30.127 30.300 -0.396 0.000 1.037 227 R HN 0.343 nan 8.270 nan 0.000 0.478 228 L N 2.620 123.568 121.223 -0.459 0.000 2.319 228 L HA 0.262 4.600 4.340 -0.002 0.000 0.280 228 L C -1.287 175.132 176.870 -0.752 0.000 1.099 228 L CA -0.050 54.508 54.840 -0.470 0.000 0.828 228 L CB 0.206 42.091 42.059 -0.290 0.000 1.150 228 L HN 0.510 nan 8.230 nan 0.000 0.442 229 Y N 2.776 122.659 120.300 -0.694 0.000 2.446 229 Y HA 0.658 5.207 4.550 -0.002 0.000 0.338 229 Y C 0.346 175.702 175.900 -0.905 0.000 1.055 229 Y CA -0.513 57.042 58.100 -0.908 0.000 1.101 229 Y CB 2.083 39.700 38.460 -1.405 0.000 1.221 229 Y HN 0.549 nan 8.280 nan 0.000 0.460 230 S N 2.707 118.211 115.700 -0.326 0.000 2.547 230 S HA 0.655 5.123 4.470 -0.002 0.000 0.281 230 S C -1.254 173.408 174.600 0.103 0.000 1.118 230 S CA -1.138 57.004 58.200 -0.097 0.000 0.947 230 S CB 1.979 65.138 63.200 -0.068 0.000 1.053 230 S HN 0.529 nan 8.310 nan 0.000 0.482 231 K N 1.398 121.937 120.400 0.231 0.000 2.557 231 K HA 0.352 4.670 4.320 -0.002 0.000 0.261 231 K C -1.705 175.026 176.600 0.218 0.000 0.932 231 K CA -0.732 55.733 56.287 0.297 0.000 0.829 231 K CB 1.228 34.060 32.500 0.552 0.000 1.358 231 K HN 0.508 nan 8.250 nan 0.000 0.430 232 N N 1.406 120.218 118.700 0.187 0.000 2.514 232 N HA 0.161 4.899 4.740 -0.002 0.000 0.277 232 N C -0.007 175.631 175.510 0.214 0.000 1.126 232 N CA -0.291 52.863 53.050 0.173 0.000 0.978 232 N CB 1.148 39.711 38.487 0.128 0.000 1.106 232 N HN 0.227 nan 8.380 nan 0.000 0.461 233 V N 0.000 120.058 119.914 0.240 0.000 2.409 233 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 233 V CA 0.000 62.446 62.300 0.243 0.000 1.235 233 V CB 0.000 31.983 31.823 0.266 0.000 1.184 233 V HN 0.000 nan 8.190 nan 0.000 0.556