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 1id4_1_A DATA FIRST_RESID 9 DATA SEQUENCE QAVAPVYVGG FLARYDQSPD EAELLLPRDV VEHWLXXXXX XXXXXXXALP DATA SEQUENCE LNINHDDTAV VGHVAAMQSV RDGLFCLGCV TSPRFLEIVR RASEKSELVS DATA SEQUENCE RGPVSPLQPD KVVEFLSGSY AGLSLSSRXX XXXXXXXXXX XXXXXXFKQV DATA SEQUENCE ALCSVGRRRG TLAVYGRDPE WVTQRFPDLT AADRDGLRAQ WQXXXXXXXX DATA SEQUENCE XXGDPFRSDS YGLLGNSVDA LYIRERLPKL RYDKQLVGVT ERESYVKA 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.965 176.000 -0.058 0.000 1.003 9 Q CA 0.000 55.777 55.803 -0.043 0.000 1.022 9 Q CB 0.000 28.718 28.738 -0.034 0.000 1.108 10 A N 2.639 125.415 122.820 -0.074 0.000 1.972 10 A HA -0.018 4.302 4.320 -0.000 0.000 0.219 10 A C 1.197 178.719 177.584 -0.103 0.000 1.169 10 A CA 1.826 53.805 52.037 -0.097 0.000 0.635 10 A CB -0.381 18.551 19.000 -0.114 0.000 0.810 10 A HN 1.173 nan 8.150 nan 0.000 0.446 11 V N -3.190 116.669 119.914 -0.092 0.000 3.563 11 V HA 0.598 4.718 4.120 -0.000 0.000 0.299 11 V C 0.882 176.938 176.094 -0.065 0.000 1.290 11 V CA -0.354 61.891 62.300 -0.092 0.000 1.201 11 V CB -1.760 30.009 31.823 -0.089 0.000 1.045 11 V HN 0.542 nan 8.190 nan 0.000 0.425 12 A N 1.106 123.893 122.820 -0.054 0.000 2.280 12 A HA 0.694 5.014 4.320 -0.000 0.000 0.268 12 A C -2.127 175.427 177.584 -0.051 0.000 1.111 12 A CA -1.370 50.645 52.037 -0.035 0.000 0.814 12 A CB -0.444 18.546 19.000 -0.017 0.000 1.093 12 A HN 0.449 nan 8.150 nan 0.000 0.498 13 P HA 0.293 nan 4.420 nan 0.000 0.267 13 P C -1.063 176.136 177.300 -0.167 0.000 1.200 13 P CA 0.053 63.064 63.100 -0.149 0.000 0.772 13 P CB 0.553 32.119 31.700 -0.223 0.000 0.855 14 V N 3.602 123.398 119.914 -0.198 0.000 2.487 14 V HA 0.318 4.438 4.120 -0.000 0.000 0.298 14 V C -0.596 175.401 176.094 -0.162 0.000 1.028 14 V CA -0.529 61.732 62.300 -0.065 0.000 0.860 14 V CB 0.903 32.765 31.823 0.065 0.000 0.991 14 V HN 0.393 nan 8.190 nan 0.000 0.427 15 Y N 3.009 123.348 120.300 0.065 0.000 2.352 15 Y HA 0.698 5.248 4.550 -0.000 0.000 0.326 15 Y C 0.215 176.124 175.900 0.014 0.000 1.166 15 Y CA -0.564 57.533 58.100 -0.006 0.000 1.182 15 Y CB 1.916 40.320 38.460 -0.092 0.000 1.216 15 Y HN 0.432 nan 8.280 nan 0.000 0.474 16 V N 1.910 121.839 119.914 0.024 0.000 2.760 16 V HA 0.956 5.076 4.120 -0.000 0.000 0.309 16 V C -0.622 175.348 176.094 -0.207 0.000 1.077 16 V CA -0.202 61.961 62.300 -0.227 0.000 0.910 16 V CB 1.650 33.175 31.823 -0.497 0.000 1.008 16 V HN 0.886 nan 8.190 nan 0.000 0.424 17 G N 2.877 111.550 108.800 -0.211 0.000 2.672 17 G HA2 0.931 4.891 3.960 -0.000 0.000 0.292 17 G HA3 0.931 4.891 3.960 -0.000 0.000 0.292 17 G C -0.356 174.239 174.900 -0.508 0.000 1.375 17 G CA -0.255 44.621 45.100 -0.372 0.000 0.890 17 G HN 1.746 nan 8.290 nan 0.000 0.476 18 G N -1.388 106.600 108.800 -1.355 0.000 2.337 18 G HA2 0.454 4.414 3.960 -0.000 0.000 0.298 18 G HA3 0.454 4.414 3.960 -0.000 0.000 0.298 18 G C -1.575 172.613 174.900 -1.187 0.000 1.335 18 G CA -0.994 43.487 45.100 -1.031 0.000 0.875 18 G HN 0.576 nan 8.290 nan 0.000 0.579 19 F N 0.306 119.999 119.950 -0.429 0.000 2.396 19 F HA 0.501 5.028 4.527 -0.000 0.000 0.343 19 F C 1.659 177.348 175.800 -0.186 0.000 1.104 19 F CA -0.517 57.327 58.000 -0.261 0.000 1.161 19 F CB 1.543 40.486 39.000 -0.094 0.000 1.146 19 F HN 0.243 nan 8.300 nan 0.000 0.522 20 L N 2.512 123.729 121.223 -0.009 0.000 2.529 20 L HA 0.387 4.727 4.340 -0.000 0.000 0.223 20 L C 0.505 177.411 176.870 0.060 0.000 1.113 20 L CA 0.155 55.000 54.840 0.009 0.000 0.861 20 L CB -0.127 41.926 42.059 -0.009 0.000 1.012 20 L HN 0.704 nan 8.230 nan 0.000 0.461 21 A N -0.254 122.604 122.820 0.063 0.000 2.594 21 A HA 0.618 4.938 4.320 -0.000 0.000 0.296 21 A C -1.112 176.396 177.584 -0.127 0.000 1.056 21 A CA -0.659 51.384 52.037 0.010 0.000 0.693 21 A CB 1.317 20.340 19.000 0.039 0.000 1.278 21 A HN -0.050 nan 8.150 nan 0.000 0.408 22 R N 2.081 122.499 120.500 -0.137 0.000 2.320 22 R HA 0.300 4.640 4.340 -0.000 0.000 0.319 22 R C -0.305 175.936 176.300 -0.099 0.000 0.969 22 R CA -0.447 55.509 56.100 -0.240 0.000 0.857 22 R CB 0.590 30.782 30.300 -0.179 0.000 1.160 22 R HN 0.827 nan 8.270 nan 0.000 0.491 23 Y N 0.931 121.234 120.300 0.006 0.000 2.298 23 Y HA -0.235 4.315 4.550 -0.000 0.000 0.287 23 Y C 1.788 177.691 175.900 0.004 0.000 1.164 23 Y CA 1.293 59.400 58.100 0.012 0.000 1.229 23 Y CB -0.144 38.323 38.460 0.011 0.000 0.977 23 Y HN 0.521 nan 8.280 nan 0.000 0.538 24 D N -0.655 119.818 120.400 0.121 0.000 2.336 24 D HA 0.008 4.648 4.640 -0.000 0.000 0.228 24 D C -0.063 176.275 176.300 0.063 0.000 1.120 24 D CA 0.046 54.091 54.000 0.076 0.000 0.839 24 D CB -0.009 40.816 40.800 0.041 0.000 0.932 24 D HN 0.207 nan 8.370 nan 0.000 0.509 25 Q N 0.450 120.292 119.800 0.071 0.000 2.357 25 Q HA 0.317 4.657 4.340 -0.000 0.000 0.266 25 Q C -1.236 174.806 176.000 0.070 0.000 1.021 25 Q CA -0.410 55.437 55.803 0.073 0.000 0.784 25 Q CB 1.752 30.535 28.738 0.075 0.000 1.243 25 Q HN -0.152 nan 8.270 nan 0.000 0.465 26 S N 6.358 122.091 115.700 0.056 0.000 2.411 26 S HA 0.339 4.809 4.470 -0.000 0.000 0.304 26 S C -2.149 172.472 174.600 0.035 0.000 1.098 26 S CA -0.964 57.264 58.200 0.046 0.000 1.068 26 S CB 0.202 63.423 63.200 0.035 0.000 1.032 26 S HN 0.558 nan 8.310 nan 0.000 0.511 27 P HA 0.059 nan 4.420 nan 0.000 0.265 27 P C 0.257 177.569 177.300 0.019 0.000 1.187 27 P CA -0.231 62.888 63.100 0.032 0.000 0.766 27 P CB 0.680 32.407 31.700 0.046 0.000 0.820 28 D N 1.242 121.646 120.400 0.006 0.000 2.133 28 D HA -0.188 4.452 4.640 -0.000 0.000 0.195 28 D C 0.670 176.976 176.300 0.010 0.000 0.997 28 D CA 1.405 55.405 54.000 0.001 0.000 0.840 28 D CB -0.348 40.447 40.800 -0.009 0.000 0.947 28 D HN 0.641 nan 8.370 nan 0.000 0.452 29 E N -0.755 119.455 120.200 0.017 0.000 2.330 29 E HA 0.506 4.856 4.350 -0.000 0.000 0.256 29 E C -0.128 176.489 176.600 0.027 0.000 1.146 29 E CA -0.394 56.018 56.400 0.021 0.000 0.945 29 E CB 1.252 30.966 29.700 0.023 0.000 1.182 29 E HN 0.074 nan 8.360 nan 0.000 0.480 30 A N 0.855 123.692 122.820 0.028 0.000 2.390 30 A HA 0.045 4.365 4.320 -0.000 0.000 0.232 30 A C 1.084 178.692 177.584 0.040 0.000 1.233 30 A CA 0.186 52.243 52.037 0.033 0.000 0.907 30 A CB -0.177 18.840 19.000 0.027 0.000 0.967 30 A HN 0.676 nan 8.150 nan 0.000 0.512 31 E N -0.266 119.958 120.200 0.039 0.000 2.472 31 E HA 0.159 4.509 4.350 -0.000 0.000 0.196 31 E C 0.674 177.307 176.600 0.056 0.000 1.033 31 E CA -0.011 56.415 56.400 0.044 0.000 0.886 31 E CB -0.144 29.574 29.700 0.031 0.000 0.944 31 E HN 0.499 nan 8.360 nan 0.000 0.492 32 L N 1.557 122.815 121.223 0.059 0.000 2.685 32 L HA 0.307 4.647 4.340 -0.000 0.000 0.233 32 L C 0.292 177.216 176.870 0.090 0.000 1.173 32 L CA -0.315 54.568 54.840 0.072 0.000 0.961 32 L CB 0.128 42.225 42.059 0.063 0.000 1.217 32 L HN 0.154 nan 8.230 nan 0.000 0.478 33 L N 1.868 123.145 121.223 0.091 0.000 2.361 33 L HA 0.128 4.468 4.340 -0.000 0.000 0.278 33 L C -0.387 176.566 176.870 0.137 0.000 1.113 33 L CA -0.022 54.879 54.840 0.101 0.000 0.849 33 L CB 1.035 43.142 42.059 0.080 0.000 1.155 33 L HN 0.090 nan 8.230 nan 0.000 0.452 34 L N 7.276 128.596 121.223 0.161 0.000 2.480 34 L HA 0.510 4.850 4.340 -0.000 0.000 0.253 34 L C -2.389 174.614 176.870 0.222 0.000 1.324 34 L CA -1.383 53.583 54.840 0.212 0.000 0.916 34 L CB 0.873 43.076 42.059 0.241 0.000 1.160 34 L HN 0.263 nan 8.230 nan 0.000 0.503 35 P HA 0.197 nan 4.420 nan 0.000 0.270 35 P C 0.555 177.742 177.300 -0.189 0.000 1.223 35 P CA -0.216 62.868 63.100 -0.027 0.000 0.785 35 P CB 0.718 32.375 31.700 -0.072 0.000 0.923 36 R N 2.174 122.316 120.500 -0.597 0.000 2.083 36 R HA -0.198 4.142 4.340 -0.000 0.000 0.237 36 R C 1.638 177.718 176.300 -0.367 0.000 1.137 36 R CA 2.278 57.876 56.100 -0.837 0.000 0.951 36 R CB -0.646 29.041 30.300 -1.022 0.000 0.851 36 R HN 0.652 nan 8.270 nan 0.000 0.434 37 D N 0.375 120.595 120.400 -0.300 0.000 2.117 37 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 37 D C 1.878 177.989 176.300 -0.315 0.000 0.987 37 D CA 1.803 55.655 54.000 -0.247 0.000 0.829 37 D CB -0.579 40.091 40.800 -0.218 0.000 0.961 37 D HN 0.305 nan 8.370 nan 0.000 0.460 38 V N -0.407 119.263 119.914 -0.406 0.000 2.407 38 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 38 V C 2.676 178.242 176.094 -0.880 0.000 1.055 38 V CA 1.362 63.170 62.300 -0.819 0.000 1.049 38 V CB -0.976 30.401 31.823 -0.743 0.000 0.662 38 V HN 0.126 nan 8.190 nan 0.000 0.455 39 V N 1.062 120.797 119.914 -0.298 0.000 2.244 39 V HA -0.220 3.900 4.120 -0.000 0.000 0.244 39 V C 2.815 178.885 176.094 -0.040 0.000 1.042 39 V CA 2.533 64.829 62.300 -0.006 0.000 1.006 39 V CB -0.929 30.989 31.823 0.158 0.000 0.641 39 V HN 0.592 nan 8.190 nan 0.000 0.446 40 E N -0.573 119.587 120.200 -0.066 0.000 2.160 40 E HA -0.295 4.055 4.350 -0.000 0.000 0.195 40 E C 2.107 178.689 176.600 -0.030 0.000 0.991 40 E CA 1.600 57.978 56.400 -0.037 0.000 0.810 40 E CB -0.303 29.369 29.700 -0.046 0.000 0.742 40 E HN 0.755 nan 8.360 nan 0.000 0.466 41 H N 0.347 119.288 119.070 -0.216 0.000 2.253 41 H HA -0.175 4.381 4.556 -0.000 0.000 0.296 41 H C 1.654 176.964 175.328 -0.030 0.000 1.074 41 H CA 2.019 57.941 56.048 -0.210 0.000 1.263 41 H CB -0.254 29.244 29.762 -0.440 0.000 1.363 41 H HN 0.209 nan 8.280 nan 0.000 0.489 42 W N 0.111 121.385 121.300 -0.043 0.000 2.402 42 W HA -0.004 4.656 4.660 -0.000 0.000 0.286 42 W C 1.097 177.628 176.519 0.020 0.000 1.221 42 W CA -0.012 57.339 57.345 0.010 0.000 1.257 42 W CB -1.197 28.429 29.460 0.278 0.000 1.120 42 W HN 0.188 nan 8.180 nan 0.000 0.551 57 L N 2.386 123.695 121.223 0.143 0.000 2.410 57 L HA 0.343 4.683 4.340 -0.000 0.000 0.273 57 L C -1.767 175.169 176.870 0.110 0.000 1.152 57 L CA -1.405 53.502 54.840 0.111 0.000 0.855 57 L CB 0.613 42.765 42.059 0.155 0.000 1.129 57 L HN 0.519 nan 8.230 nan 0.000 0.463 58 P HA 0.100 nan 4.420 nan 0.000 0.274 58 P C -1.017 176.303 177.300 0.034 0.000 1.231 58 P CA -0.501 62.636 63.100 0.062 0.000 0.790 58 P CB 1.604 33.320 31.700 0.027 0.000 0.951 59 L N 3.533 124.763 121.223 0.011 0.000 2.319 59 L HA 0.457 4.797 4.340 -0.000 0.000 0.281 59 L C -0.356 176.457 176.870 -0.094 0.000 1.005 59 L CA -0.284 54.526 54.840 -0.049 0.000 0.828 59 L CB 0.539 42.558 42.059 -0.066 0.000 1.227 59 L HN 0.457 nan 8.230 nan 0.000 0.415 60 N N 4.129 122.751 118.700 -0.130 0.000 2.966 60 N HA 0.580 5.320 4.740 -0.000 0.000 0.314 60 N C -1.164 174.197 175.510 -0.248 0.000 1.397 60 N CA -0.747 52.204 53.050 -0.165 0.000 0.776 60 N CB 0.853 39.279 38.487 -0.102 0.000 1.576 60 N HN 0.388 nan 8.380 nan 0.000 0.592 61 I N 0.365 120.786 120.570 -0.247 0.000 2.321 61 I HA 0.286 4.456 4.170 -0.000 0.000 0.291 61 I C 0.673 176.688 176.117 -0.169 0.000 0.998 61 I CA -0.322 60.801 61.300 -0.294 0.000 1.227 61 I CB 0.400 38.211 38.000 -0.315 0.000 1.368 61 I HN 0.769 nan 8.210 nan 0.000 0.466 62 N N 5.502 124.098 118.700 -0.173 0.000 2.710 62 N HA -0.276 4.464 4.740 -0.000 0.000 0.249 62 N C 0.018 175.516 175.510 -0.019 0.000 1.059 62 N CA 0.421 53.422 53.050 -0.082 0.000 0.720 62 N CB -0.590 37.926 38.487 0.049 0.000 0.983 62 N HN 0.830 nan 8.380 nan 0.000 0.544 63 H N -2.591 116.472 119.070 -0.012 0.000 3.047 63 H HA -0.192 4.364 4.556 -0.000 0.000 0.263 63 H C -0.252 175.063 175.328 -0.021 0.000 1.168 63 H CA 1.504 57.544 56.048 -0.013 0.000 1.152 63 H CB -1.455 28.307 29.762 0.000 0.000 1.278 63 H HN 0.531 nan 8.280 nan 0.000 0.339 64 D N 1.347 121.770 120.400 0.038 0.000 2.339 64 D HA 0.071 4.711 4.640 -0.000 0.000 0.241 64 D C 0.913 177.196 176.300 -0.028 0.000 1.183 64 D CA -0.315 53.689 54.000 0.007 0.000 0.859 64 D CB 0.571 41.364 40.800 -0.011 0.000 1.067 64 D HN 0.055 nan 8.370 nan 0.000 0.484 65 D N 2.046 122.434 120.400 -0.021 0.000 2.351 65 D HA -0.125 4.515 4.640 -0.000 0.000 0.216 65 D C 1.463 177.719 176.300 -0.073 0.000 0.968 65 D CA 0.959 54.938 54.000 -0.036 0.000 0.899 65 D CB 0.094 40.879 40.800 -0.025 0.000 0.907 65 D HN 0.551 nan 8.370 nan 0.000 0.514 66 T N -2.838 111.653 114.554 -0.106 0.000 3.122 66 T HA 0.400 4.750 4.350 -0.000 0.000 0.250 66 T C 1.030 175.534 174.700 -0.327 0.000 1.067 66 T CA -0.112 61.882 62.100 -0.177 0.000 0.966 66 T CB 0.425 69.196 68.868 -0.161 0.000 1.002 66 T HN 0.023 nan 8.240 nan 0.000 0.542 67 A N 1.083 123.761 122.820 -0.236 0.000 2.855 67 A HA 0.650 4.970 4.320 -0.000 0.000 0.301 67 A C 0.155 177.730 177.584 -0.015 0.000 1.076 67 A CA -0.496 51.397 52.037 -0.240 0.000 1.004 67 A CB 0.078 19.018 19.000 -0.100 0.000 1.152 67 A HN 0.357 nan 8.150 nan 0.000 0.531 68 V N 1.407 121.318 119.914 -0.005 0.000 2.479 68 V HA 0.094 4.214 4.120 -0.000 0.000 0.281 68 V C 1.471 177.622 176.094 0.094 0.000 1.031 68 V CA 0.800 63.111 62.300 0.019 0.000 1.038 68 V CB 1.045 32.877 31.823 0.014 0.000 0.981 68 V HN 0.657 nan 8.190 nan 0.000 0.478 69 V N 1.824 121.690 119.914 -0.080 0.000 3.605 69 V HA 0.801 4.921 4.120 -0.000 0.000 0.284 69 V C 0.718 176.771 176.094 -0.069 0.000 1.386 69 V CA 0.965 63.147 62.300 -0.197 0.000 1.053 69 V CB -0.081 31.318 31.823 -0.707 0.000 0.857 69 V HN 1.050 nan 8.190 nan 0.000 0.436 70 G N 0.266 109.058 108.800 -0.014 0.000 2.512 70 G HA2 0.424 4.384 3.960 -0.000 0.000 0.181 70 G HA3 0.424 4.384 3.960 -0.000 0.000 0.181 70 G C -1.060 173.920 174.900 0.134 0.000 1.173 70 G CA 0.036 45.173 45.100 0.062 0.000 0.988 70 G HN 1.149 nan 8.290 nan 0.000 0.485 71 H N -1.633 117.429 119.070 -0.014 0.000 3.014 71 H HA 0.646 5.202 4.556 -0.000 0.000 0.337 71 H C -1.741 173.601 175.328 0.024 0.000 1.320 71 H CA -0.640 55.412 56.048 0.007 0.000 1.128 71 H CB 1.114 30.890 29.762 0.024 0.000 1.862 71 H HN 0.650 nan 8.280 nan 0.000 0.536 72 V N 1.478 121.393 119.914 0.003 0.000 2.406 72 V HA 0.405 4.525 4.120 -0.000 0.000 0.272 72 V C 1.158 177.308 176.094 0.094 0.000 1.043 72 V CA 0.388 62.678 62.300 -0.017 0.000 0.915 72 V CB 0.598 32.450 31.823 0.048 0.000 0.988 72 V HN 0.974 nan 8.190 nan 0.000 0.466 73 A N 4.168 127.022 122.820 0.058 0.000 2.252 73 A HA 0.784 5.104 4.320 -0.000 0.000 0.213 73 A C 0.875 178.596 177.584 0.229 0.000 1.188 73 A CA 0.692 52.859 52.037 0.217 0.000 0.863 73 A CB 0.272 19.432 19.000 0.267 0.000 0.893 73 A HN 1.117 nan 8.150 nan 0.000 0.495 74 A N -0.531 122.408 122.820 0.198 0.000 2.547 74 A HA 0.780 5.100 4.320 -0.000 0.000 0.297 74 A C -0.965 176.692 177.584 0.121 0.000 1.056 74 A CA -0.314 51.839 52.037 0.192 0.000 0.688 74 A CB 0.965 20.166 19.000 0.336 0.000 1.282 74 A HN 0.171 nan 8.150 nan 0.000 0.400 75 M N 1.190 120.842 119.600 0.088 0.000 2.371 75 M HA 0.499 4.979 4.480 -0.000 0.000 0.287 75 M C -1.147 175.178 176.300 0.040 0.000 1.149 75 M CA -0.368 54.954 55.300 0.037 0.000 0.929 75 M CB 2.632 35.220 32.600 -0.020 0.000 1.683 75 M HN 0.818 nan 8.290 nan 0.000 0.470 76 Q N 1.313 121.143 119.800 0.051 0.000 2.268 76 Q HA 0.428 4.768 4.340 -0.000 0.000 0.266 76 Q C -1.406 174.633 176.000 0.066 0.000 1.006 76 Q CA -0.236 55.595 55.803 0.046 0.000 0.824 76 Q CB 2.510 31.269 28.738 0.035 0.000 1.306 76 Q HN 0.658 nan 8.270 nan 0.000 0.424 77 S N 3.289 119.038 115.700 0.081 0.000 2.439 77 S HA 0.631 5.100 4.470 -0.000 0.000 0.282 77 S C -0.108 174.586 174.600 0.156 0.000 1.170 77 S CA -0.168 58.128 58.200 0.159 0.000 1.054 77 S CB -0.241 63.063 63.200 0.174 0.000 0.956 77 S HN 0.571 nan 8.310 nan 0.000 0.490 78 V N 4.029 124.060 119.914 0.196 0.000 3.229 78 V HA 0.630 4.750 4.120 -0.000 0.000 0.310 78 V C 1.634 177.861 176.094 0.222 0.000 1.206 78 V CA -0.957 61.442 62.300 0.165 0.000 1.051 78 V CB 0.816 32.717 31.823 0.131 0.000 1.183 78 V HN 0.879 nan 8.190 nan 0.000 0.466 79 R N -0.264 120.330 120.500 0.157 0.000 2.115 79 R HA -0.181 4.159 4.340 -0.000 0.000 0.239 79 R C 1.579 177.989 176.300 0.184 0.000 1.133 79 R CA 2.741 58.928 56.100 0.145 0.000 0.935 79 R CB -0.408 29.943 30.300 0.084 0.000 0.853 79 R HN 0.923 nan 8.270 nan 0.000 0.433 80 D N -1.016 119.446 120.400 0.103 0.000 2.355 80 D HA 0.139 4.779 4.640 -0.000 0.000 0.218 80 D C 0.792 176.944 176.300 -0.246 0.000 1.004 80 D CA 1.076 55.049 54.000 -0.045 0.000 0.880 80 D CB 0.995 41.667 40.800 -0.212 0.000 0.911 80 D HN 0.509 nan 8.370 nan 0.000 0.528 81 G N 0.240 108.898 108.800 -0.236 0.000 2.367 81 G HA2 0.213 4.173 3.960 -0.000 0.000 0.272 81 G HA3 0.213 4.173 3.960 -0.000 0.000 0.272 81 G C -2.090 172.663 174.900 -0.245 0.000 1.271 81 G CA -0.894 43.679 45.100 -0.878 0.000 0.893 81 G HN 0.084 nan 8.290 nan 0.000 0.485 82 L N 0.925 122.061 121.223 -0.146 0.000 2.262 82 L HA 0.839 5.179 4.340 -0.000 0.000 0.288 82 L C -1.015 175.866 176.870 0.018 0.000 1.035 82 L CA -1.040 53.821 54.840 0.036 0.000 0.820 82 L CB 0.524 42.606 42.059 0.038 0.000 1.204 82 L HN 0.509 nan 8.230 nan 0.000 0.424 83 F N 6.104 125.893 119.950 -0.268 0.000 2.421 83 F HA 0.667 5.194 4.527 -0.000 0.000 0.337 83 F C 0.062 175.660 175.800 -0.338 0.000 1.105 83 F CA -0.511 57.138 58.000 -0.585 0.000 1.049 83 F CB 1.029 39.481 39.000 -0.912 0.000 1.139 83 F HN 0.806 nan 8.300 nan 0.000 0.479 84 C N 7.004 125.850 119.300 -0.756 0.000 2.971 84 C HA 0.858 5.318 4.460 -0.000 0.000 0.310 84 C C -1.891 172.812 174.990 -0.478 0.000 1.285 84 C CA -0.998 57.800 59.018 -0.368 0.000 1.593 84 C CB 1.461 29.048 27.740 -0.255 0.000 2.076 84 C HN 0.922 nan 8.230 nan 0.000 0.472 85 L N 2.596 123.743 121.223 -0.128 0.000 2.439 85 L HA 0.790 5.129 4.340 -0.000 0.000 0.270 85 L C -0.004 176.841 176.870 -0.042 0.000 0.972 85 L CA 0.470 55.264 54.840 -0.076 0.000 0.836 85 L CB 1.124 43.227 42.059 0.073 0.000 1.255 85 L HN 1.285 nan 8.230 nan 0.000 0.404 86 G N 2.765 111.510 108.800 -0.091 0.000 2.685 86 G HA2 0.614 4.574 3.960 -0.000 0.000 0.298 86 G HA3 0.614 4.574 3.960 -0.000 0.000 0.298 86 G C -1.579 173.242 174.900 -0.132 0.000 1.277 86 G CA -0.456 44.569 45.100 -0.125 0.000 0.986 86 G HN 0.669 nan 8.290 nan 0.000 0.487 87 C N 0.446 119.580 119.300 -0.277 0.000 2.431 87 C HA 0.636 5.096 4.460 -0.000 0.000 0.321 87 C C -0.350 174.499 174.990 -0.234 0.000 1.202 87 C CA -0.449 58.356 59.018 -0.354 0.000 1.398 87 C CB 0.409 27.886 27.740 -0.437 0.000 2.047 87 C HN 0.510 nan 8.230 nan 0.000 0.465 88 V N 6.683 126.500 119.914 -0.162 0.000 2.368 88 V HA 0.344 4.464 4.120 -0.000 0.000 0.266 88 V C 1.286 177.351 176.094 -0.049 0.000 1.045 88 V CA 0.619 62.897 62.300 -0.037 0.000 0.899 88 V CB 1.005 32.890 31.823 0.104 0.000 1.006 88 V HN 1.041 nan 8.190 nan 0.000 0.470 89 T N -0.269 114.278 114.554 -0.011 0.000 2.975 89 T HA 0.092 4.442 4.350 -0.000 0.000 0.261 89 T C 0.987 175.704 174.700 0.028 0.000 0.984 89 T CA 0.379 62.480 62.100 0.000 0.000 0.911 89 T CB 0.313 69.198 68.868 0.028 0.000 1.127 89 T HN 0.505 nan 8.240 nan 0.000 0.514 90 S N 3.258 118.986 115.700 0.048 0.000 2.555 90 S HA 0.166 4.636 4.470 -0.000 0.000 0.293 90 S C -1.468 173.149 174.600 0.028 0.000 1.248 90 S CA -0.958 57.275 58.200 0.055 0.000 1.096 90 S CB 0.773 64.009 63.200 0.059 0.000 0.881 90 S HN 0.108 nan 8.310 nan 0.000 0.498 91 P HA -0.070 nan 4.420 nan 0.000 0.217 91 P C 1.564 178.848 177.300 -0.027 0.000 1.150 91 P CA 0.770 63.865 63.100 -0.008 0.000 0.832 91 P CB 0.097 31.801 31.700 0.006 0.000 0.787 92 R N -1.208 119.301 120.500 0.016 0.000 2.073 92 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 92 R C 2.177 178.400 176.300 -0.128 0.000 1.134 92 R CA 1.475 57.590 56.100 0.025 0.000 0.952 92 R CB -0.976 29.446 30.300 0.204 0.000 0.850 92 R HN 0.075 nan 8.270 nan 0.000 0.433 93 F N 0.954 120.583 119.950 -0.535 0.000 2.102 93 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 93 F C 1.768 177.323 175.800 -0.409 0.000 1.105 93 F CA 1.173 58.667 58.000 -0.843 0.000 1.239 93 F CB -0.394 37.964 39.000 -1.070 0.000 0.991 93 F HN 0.019 nan 8.300 nan 0.000 0.474 94 L N 0.666 121.684 121.223 -0.342 0.000 2.079 94 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 94 L C 2.420 179.086 176.870 -0.340 0.000 1.081 94 L CA 1.978 56.602 54.840 -0.361 0.000 0.752 94 L CB -1.548 40.414 42.059 -0.161 0.000 0.896 94 L HN 0.265 nan 8.230 nan 0.000 0.433 95 E N -0.045 120.006 120.200 -0.249 0.000 2.072 95 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 95 E C 2.239 178.685 176.600 -0.257 0.000 0.985 95 E CA 1.226 57.503 56.400 -0.205 0.000 0.801 95 E CB -0.262 29.361 29.700 -0.127 0.000 0.750 95 E HN 0.472 nan 8.360 nan 0.000 0.452 96 I N -0.258 120.139 120.570 -0.288 0.000 2.208 96 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 96 I C 2.212 178.071 176.117 -0.429 0.000 1.097 96 I CA 0.884 62.008 61.300 -0.293 0.000 1.363 96 I CB -0.215 37.652 38.000 -0.223 0.000 1.051 96 I HN 0.053 nan 8.210 nan 0.000 0.413 97 V N 0.644 120.205 119.914 -0.587 0.000 2.358 97 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 97 V C 2.620 178.363 176.094 -0.585 0.000 1.047 97 V CA 1.870 63.754 62.300 -0.693 0.000 1.035 97 V CB -0.767 30.630 31.823 -0.711 0.000 0.658 97 V HN 0.410 nan 8.190 nan 0.000 0.452 98 R N 0.161 120.414 120.500 -0.412 0.000 2.083 98 R HA -0.200 4.140 4.340 -0.000 0.000 0.237 98 R C 2.560 178.682 176.300 -0.296 0.000 1.137 98 R CA 1.937 57.854 56.100 -0.305 0.000 0.951 98 R CB -0.203 29.962 30.300 -0.224 0.000 0.851 98 R HN 0.444 nan 8.270 nan 0.000 0.434 99 R N -0.296 120.033 120.500 -0.285 0.000 2.081 99 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 99 R C 2.349 178.477 176.300 -0.287 0.000 1.131 99 R CA 1.356 57.312 56.100 -0.239 0.000 0.960 99 R CB -0.326 29.856 30.300 -0.197 0.000 0.856 99 R HN 0.279 nan 8.270 nan 0.000 0.436 100 A N 1.205 123.768 122.820 -0.429 0.000 1.930 100 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 100 A C 2.230 179.517 177.584 -0.494 0.000 1.175 100 A CA 1.736 53.470 52.037 -0.505 0.000 0.627 100 A CB -0.579 17.938 19.000 -0.804 0.000 0.815 100 A HN 0.432 nan 8.150 nan 0.000 0.443 101 S N -0.095 115.258 115.700 -0.579 0.000 2.419 101 S HA -0.169 4.301 4.470 -0.000 0.000 0.235 101 S C 1.411 175.923 174.600 -0.147 0.000 1.019 101 S CA 1.413 59.432 58.200 -0.301 0.000 0.982 101 S CB -0.368 62.684 63.200 -0.247 0.000 0.789 101 S HN 0.536 nan 8.310 nan 0.000 0.490 102 E N 0.989 121.091 120.200 -0.162 0.000 2.418 102 E HA 0.084 4.434 4.350 -0.000 0.000 0.197 102 E C 0.737 177.290 176.600 -0.079 0.000 1.026 102 E CA 0.558 56.895 56.400 -0.105 0.000 0.862 102 E CB 0.018 29.653 29.700 -0.107 0.000 0.799 102 E HN 0.495 nan 8.360 nan 0.000 0.518 103 K N 0.479 120.827 120.400 -0.086 0.000 2.618 103 K HA 0.153 4.473 4.320 -0.000 0.000 0.207 103 K C 0.017 176.607 176.600 -0.016 0.000 1.058 103 K CA -0.092 56.164 56.287 -0.052 0.000 1.086 103 K CB 0.940 33.403 32.500 -0.062 0.000 0.827 103 K HN -0.143 nan 8.250 nan 0.000 0.481 104 S N 0.554 116.256 115.700 0.003 0.000 2.456 104 S HA 0.209 4.679 4.470 -0.000 0.000 0.316 104 S C 0.941 175.554 174.600 0.022 0.000 1.089 104 S CA -0.486 57.741 58.200 0.045 0.000 1.101 104 S CB 1.824 65.101 63.200 0.129 0.000 0.995 104 S HN 0.279 nan 8.310 nan 0.000 0.468 105 E N 2.881 123.090 120.200 0.015 0.000 2.106 105 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 105 E C 1.674 178.278 176.600 0.006 0.000 0.984 105 E CA 0.934 57.338 56.400 0.006 0.000 0.806 105 E CB -0.035 29.667 29.700 0.002 0.000 0.750 105 E HN 0.737 nan 8.360 nan 0.000 0.458 106 L N 0.282 121.509 121.223 0.007 0.000 2.017 106 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 106 L C 2.197 179.073 176.870 0.010 0.000 1.073 106 L CA 1.406 56.247 54.840 0.001 0.000 0.745 106 L CB -0.440 41.610 42.059 -0.016 0.000 0.894 106 L HN 0.009 nan 8.230 nan 0.000 0.432 107 V N -1.069 118.858 119.914 0.021 0.000 2.407 107 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 107 V C 2.577 178.677 176.094 0.010 0.000 1.055 107 V CA 1.801 64.114 62.300 0.021 0.000 1.049 107 V CB -0.675 31.171 31.823 0.038 0.000 0.662 107 V HN 0.492 nan 8.190 nan 0.000 0.455 108 S N -0.472 115.231 115.700 0.005 0.000 2.400 108 S HA -0.192 4.278 4.470 -0.000 0.000 0.232 108 S C 2.036 176.639 174.600 0.006 0.000 1.025 108 S CA 1.319 59.519 58.200 -0.000 0.000 0.993 108 S CB -0.328 62.870 63.200 -0.004 0.000 0.808 108 S HN 0.551 nan 8.310 nan 0.000 0.478 109 R N 0.803 121.309 120.500 0.010 0.000 2.241 109 R HA 0.102 4.442 4.340 -0.000 0.000 0.224 109 R C 1.426 177.740 176.300 0.023 0.000 1.101 109 R CA 0.457 56.565 56.100 0.013 0.000 0.995 109 R CB -0.493 29.814 30.300 0.012 0.000 0.870 109 R HN 0.451 nan 8.270 nan 0.000 0.463 110 G N 0.904 109.723 108.800 0.031 0.000 2.796 110 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.226 110 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.226 110 G C -2.511 172.437 174.900 0.080 0.000 1.381 110 G CA -0.522 44.610 45.100 0.053 0.000 0.867 110 G HN 0.122 nan 8.290 nan 0.000 0.552 111 P HA 0.586 nan 4.420 nan 0.000 0.310 111 P C -0.041 177.293 177.300 0.056 0.000 1.309 111 P CA -0.505 62.670 63.100 0.126 0.000 0.769 111 P CB 0.878 32.707 31.700 0.216 0.000 1.327 112 V N 0.458 120.387 119.914 0.025 0.000 2.583 112 V HA 0.026 4.146 4.120 -0.000 0.000 0.287 112 V C 2.191 178.285 176.094 -0.000 0.000 1.051 112 V CA 0.860 63.165 62.300 0.007 0.000 1.010 112 V CB 0.124 31.945 31.823 -0.004 0.000 0.988 112 V HN 0.957 nan 8.190 nan 0.000 0.478 113 S N 5.524 121.226 115.700 0.003 0.000 2.209 113 S HA -0.298 4.172 4.470 -0.000 0.000 0.488 113 S C 0.018 174.618 174.600 0.001 0.000 0.996 113 S CA 2.957 61.159 58.200 0.003 0.000 2.940 113 S CB -1.754 61.446 63.200 0.000 0.000 2.109 113 S HN 0.881 nan 8.310 nan 0.000 0.533 114 P HA 0.046 nan 4.420 nan 0.000 0.210 114 P C 0.467 177.762 177.300 -0.009 0.000 1.185 114 P CA 0.815 63.914 63.100 -0.002 0.000 0.924 114 P CB -0.277 31.426 31.700 0.005 0.000 0.786 115 L N 0.313 121.516 121.223 -0.035 0.000 2.605 115 L HA -0.116 4.224 4.340 -0.000 0.000 0.296 115 L C 1.102 177.976 176.870 0.007 0.000 1.255 115 L CA 0.157 54.952 54.840 -0.074 0.000 0.879 115 L CB -0.358 41.547 42.059 -0.255 0.000 1.124 115 L HN 0.255 nan 8.230 nan 0.000 0.507 116 Q N 3.869 123.693 119.800 0.040 0.000 2.227 116 Q HA 0.494 4.834 4.340 -0.000 0.000 0.245 116 Q C -2.536 173.550 176.000 0.143 0.000 0.926 116 Q CA -2.109 53.733 55.803 0.065 0.000 0.895 116 Q CB 0.724 29.476 28.738 0.024 0.000 1.230 116 Q HN 0.299 nan 8.270 nan 0.000 0.450 117 P HA 0.017 nan 4.420 nan 0.000 0.266 117 P C -1.144 176.150 177.300 -0.011 0.000 1.195 117 P CA 0.376 63.511 63.100 0.059 0.000 0.768 117 P CB 0.398 32.109 31.700 0.019 0.000 0.838 118 D N 2.203 122.539 120.400 -0.106 0.000 2.445 118 D HA 0.054 4.694 4.640 -0.000 0.000 0.236 118 D C 0.614 176.775 176.300 -0.232 0.000 1.315 118 D CA -0.337 53.534 54.000 -0.216 0.000 0.924 118 D CB 0.599 41.163 40.800 -0.394 0.000 1.447 118 D HN 0.065 nan 8.370 nan 0.000 0.532 119 K N 0.403 120.717 120.400 -0.144 0.000 2.044 119 K HA -0.120 4.200 4.320 -0.000 0.000 0.210 119 K C 1.832 178.358 176.600 -0.124 0.000 1.049 119 K CA 1.331 57.549 56.287 -0.115 0.000 0.927 119 K CB 0.187 32.626 32.500 -0.102 0.000 0.713 119 K HN 0.199 nan 8.250 nan 0.000 0.443 120 V N 1.101 120.920 119.914 -0.157 0.000 2.295 120 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 120 V C 2.316 178.312 176.094 -0.164 0.000 1.049 120 V CA 1.540 63.744 62.300 -0.161 0.000 1.024 120 V CB -0.290 31.426 31.823 -0.177 0.000 0.648 120 V HN 0.112 nan 8.190 nan 0.000 0.447 121 V N -0.212 119.560 119.914 -0.236 0.000 2.407 121 V HA -0.251 3.868 4.120 -0.000 0.000 0.248 121 V C 2.384 178.298 176.094 -0.299 0.000 1.055 121 V CA 2.018 64.142 62.300 -0.293 0.000 1.049 121 V CB -0.624 30.921 31.823 -0.462 0.000 0.662 121 V HN 0.630 nan 8.190 nan 0.000 0.455 122 E N -0.746 119.284 120.200 -0.284 0.000 2.106 122 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 122 E C 2.034 178.576 176.600 -0.097 0.000 0.984 122 E CA 1.328 57.639 56.400 -0.148 0.000 0.806 122 E CB -0.192 29.455 29.700 -0.088 0.000 0.750 122 E HN 0.625 nan 8.360 nan 0.000 0.458 123 F N 1.518 121.341 119.950 -0.212 0.000 2.134 123 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 123 F C 1.914 177.558 175.800 -0.260 0.000 1.097 123 F CA 1.209 59.083 58.000 -0.209 0.000 1.264 123 F CB -0.060 38.818 39.000 -0.205 0.000 1.001 123 F HN -0.092 nan 8.300 nan 0.000 0.479 124 L N -0.665 120.439 121.223 -0.197 0.000 2.046 124 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 124 L C 2.520 179.038 176.870 -0.587 0.000 1.077 124 L CA 1.543 56.130 54.840 -0.422 0.000 0.747 124 L CB -0.997 40.623 42.059 -0.730 0.000 0.896 124 L HN 0.068 nan 8.230 nan 0.000 0.432 125 S N -0.022 115.417 115.700 -0.435 0.000 2.382 125 S HA -0.131 4.339 4.470 -0.000 0.000 0.228 125 S C 1.959 176.514 174.600 -0.074 0.000 1.027 125 S CA 1.270 59.445 58.200 -0.042 0.000 0.991 125 S CB -0.538 62.739 63.200 0.129 0.000 0.823 125 S HN 0.624 nan 8.310 nan 0.000 0.469 126 G N 0.908 109.572 108.800 -0.227 0.000 2.396 126 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.214 126 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.214 126 G C 1.538 176.196 174.900 -0.403 0.000 1.166 126 G CA 0.806 45.747 45.100 -0.264 0.000 0.793 126 G HN 0.531 nan 8.290 nan 0.000 0.533 127 S N -0.290 114.978 115.700 -0.721 0.000 2.362 127 S HA 0.055 4.525 4.470 -0.000 0.000 0.221 127 S C 0.441 174.510 174.600 -0.884 0.000 1.032 127 S CA 0.525 58.126 58.200 -0.997 0.000 0.973 127 S CB -0.205 61.994 63.200 -1.668 0.000 0.849 127 S HN 0.443 nan 8.310 nan 0.000 0.465 128 Y N 0.538 120.796 120.300 -0.070 0.000 2.836 128 Y HA 0.603 5.153 4.550 -0.000 0.000 0.359 128 Y C 0.927 176.942 175.900 0.191 0.000 1.060 128 Y CA -0.722 57.423 58.100 0.075 0.000 1.161 128 Y CB 0.120 38.663 38.460 0.138 0.000 1.225 128 Y HN 0.172 nan 8.280 nan 0.000 0.621 129 A N 0.853 123.779 122.820 0.176 0.000 2.235 129 A HA 0.361 4.681 4.320 -0.000 0.000 0.208 129 A C 1.263 178.948 177.584 0.169 0.000 1.172 129 A CA 0.796 52.945 52.037 0.187 0.000 0.786 129 A CB -0.302 18.754 19.000 0.094 0.000 0.804 129 A HN 0.659 nan 8.150 nan 0.000 0.479 130 G N -1.480 107.420 108.800 0.166 0.000 2.630 130 G HA2 0.559 4.519 3.960 -0.000 0.000 0.296 130 G HA3 0.559 4.519 3.960 -0.000 0.000 0.296 130 G C -1.475 173.480 174.900 0.092 0.000 1.285 130 G CA -0.444 44.728 45.100 0.120 0.000 0.958 130 G HN 0.042 nan 8.290 nan 0.000 0.479 131 L N 0.177 121.432 121.223 0.053 0.000 2.362 131 L HA 0.794 5.134 4.340 -0.000 0.000 0.271 131 L C 0.029 176.920 176.870 0.036 0.000 1.002 131 L CA -0.890 53.955 54.840 0.008 0.000 0.818 131 L CB 2.150 44.182 42.059 -0.044 0.000 1.298 131 L HN 0.524 nan 8.230 nan 0.000 0.420 132 S N 2.922 118.638 115.700 0.027 0.000 2.736 132 S HA 0.616 5.086 4.470 -0.000 0.000 0.285 132 S C -1.474 173.231 174.600 0.174 0.000 1.163 132 S CA -0.477 57.797 58.200 0.123 0.000 1.025 132 S CB 0.807 64.143 63.200 0.226 0.000 1.030 132 S HN 0.485 nan 8.310 nan 0.000 0.486 133 L N 5.719 127.042 121.223 0.167 0.000 2.264 133 L HA 0.763 5.103 4.340 -0.000 0.000 0.289 133 L C -0.260 176.711 176.870 0.168 0.000 1.044 133 L CA 0.308 55.250 54.840 0.171 0.000 0.807 133 L CB 1.409 43.549 42.059 0.135 0.000 1.192 133 L HN 0.702 nan 8.230 nan 0.000 0.425 134 S N 2.797 118.595 115.700 0.162 0.000 2.532 134 S HA 0.906 5.376 4.470 -0.000 0.000 0.299 134 S C -0.560 174.033 174.600 -0.011 0.000 1.105 134 S CA -0.622 57.576 58.200 -0.005 0.000 1.018 134 S CB 1.635 64.662 63.200 -0.289 0.000 1.021 134 S HN 0.620 nan 8.310 nan 0.000 0.483 135 S N 1.338 117.010 115.700 -0.046 0.000 2.704 135 S HA 0.819 5.289 4.470 -0.000 0.000 0.296 135 S C -0.569 173.972 174.600 -0.097 0.000 1.138 135 S CA -0.960 57.188 58.200 -0.088 0.000 0.875 135 S CB 1.749 64.874 63.200 -0.126 0.000 1.151 135 S HN 0.879 nan 8.310 nan 0.000 0.500 156 K N 2.338 122.673 120.400 -0.107 0.000 2.350 156 K HA 0.240 4.560 4.320 -0.000 0.000 0.196 156 K C -0.368 176.218 176.600 -0.023 0.000 1.084 156 K CA 0.470 56.674 56.287 -0.138 0.000 0.967 156 K CB 1.023 33.447 32.500 -0.126 0.000 0.950 156 K HN 0.827 nan 8.250 nan 0.000 0.512 157 Q N 0.036 119.870 119.800 0.056 0.000 2.472 157 Q HA 0.500 4.840 4.340 -0.000 0.000 0.281 157 Q C -1.395 174.679 176.000 0.124 0.000 0.997 157 Q CA -0.964 54.891 55.803 0.086 0.000 0.828 157 Q CB 2.137 30.926 28.738 0.085 0.000 1.443 157 Q HN -0.174 nan 8.270 nan 0.000 0.390 158 V N 0.823 120.774 119.914 0.062 0.000 2.495 158 V HA 0.867 4.987 4.120 -0.000 0.000 0.298 158 V C -0.644 175.390 176.094 -0.101 0.000 1.031 158 V CA -0.400 61.910 62.300 0.016 0.000 0.871 158 V CB 1.426 33.244 31.823 -0.008 0.000 0.988 158 V HN 0.894 nan 8.190 nan 0.000 0.432 159 A N 5.538 128.219 122.820 -0.232 0.000 2.330 159 A HA 0.849 5.169 4.320 -0.000 0.000 0.327 159 A C -0.753 176.697 177.584 -0.223 0.000 1.155 159 A CA -0.625 51.170 52.037 -0.403 0.000 0.803 159 A CB 0.847 19.196 19.000 -1.085 0.000 1.208 159 A HN 0.807 nan 8.150 nan 0.000 0.477 160 L N 2.098 123.213 121.223 -0.180 0.000 2.305 160 L HA 0.472 4.812 4.340 -0.000 0.000 0.281 160 L C 0.070 176.929 176.870 -0.019 0.000 1.085 160 L CA -0.391 54.421 54.840 -0.047 0.000 0.813 160 L CB 0.496 42.523 42.059 -0.052 0.000 1.157 160 L HN 0.944 nan 8.230 nan 0.000 0.436 161 C N -0.255 119.125 119.300 0.132 0.000 3.285 161 C HA 0.470 4.930 4.460 -0.000 0.000 0.320 161 C C 1.588 176.731 174.990 0.255 0.000 1.411 161 C CA -0.273 58.859 59.018 0.190 0.000 1.429 161 C CB 1.392 29.188 27.740 0.094 0.000 1.812 161 C HN 0.863 nan 8.230 nan 0.000 0.454 162 S N 0.103 115.925 115.700 0.203 0.000 2.399 162 S HA 0.046 4.516 4.470 -0.000 0.000 0.231 162 S C 0.493 175.142 174.600 0.081 0.000 1.022 162 S CA 1.399 59.658 58.200 0.098 0.000 0.983 162 S CB -0.410 62.819 63.200 0.048 0.000 0.803 162 S HN 2.205 nan 8.310 nan 0.000 0.480 163 V N -0.034 119.936 119.914 0.095 0.000 2.966 163 V HA 0.618 4.737 4.120 -0.000 0.000 0.288 163 V C -0.086 176.063 176.094 0.091 0.000 1.380 163 V CA -0.275 62.076 62.300 0.085 0.000 0.966 163 V CB 1.317 33.178 31.823 0.064 0.000 1.115 163 V HN 0.487 nan 8.190 nan 0.000 0.436 164 G N 4.105 112.961 108.800 0.093 0.000 2.539 164 G HA2 0.408 4.368 3.960 -0.000 0.000 0.258 164 G HA3 0.408 4.368 3.960 -0.000 0.000 0.258 164 G C 0.384 175.336 174.900 0.087 0.000 1.202 164 G CA -0.395 44.762 45.100 0.095 0.000 0.851 164 G HN 0.929 nan 8.290 nan 0.000 0.556 165 R N -0.255 120.298 120.500 0.089 0.000 2.161 165 R HA 0.042 4.382 4.340 -0.000 0.000 0.213 165 R C 0.848 177.187 176.300 0.066 0.000 1.055 165 R CA 0.430 56.573 56.100 0.072 0.000 0.996 165 R CB 0.111 30.454 30.300 0.071 0.000 0.901 165 R HN 0.406 nan 8.270 nan 0.000 0.456 166 R N 1.324 121.870 120.500 0.078 0.000 2.349 166 R HA 0.232 4.572 4.340 -0.000 0.000 0.299 166 R C -0.137 176.216 176.300 0.089 0.000 1.027 166 R CA -0.659 55.487 56.100 0.077 0.000 0.958 166 R CB 1.023 31.372 30.300 0.083 0.000 1.047 166 R HN -0.107 nan 8.270 nan 0.000 0.468 167 R N 0.604 121.162 120.500 0.097 0.000 2.539 167 R HA 0.156 4.496 4.340 -0.000 0.000 0.275 167 R C 0.916 177.305 176.300 0.148 0.000 1.077 167 R CA 0.479 56.673 56.100 0.158 0.000 1.097 167 R CB 0.919 31.348 30.300 0.215 0.000 1.018 167 R HN 1.028 nan 8.270 nan 0.000 0.483 168 G N 0.850 109.744 108.800 0.157 0.000 2.141 168 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.242 168 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.242 168 G C 0.418 175.398 174.900 0.133 0.000 0.982 168 G CA 0.573 45.722 45.100 0.082 0.000 0.662 168 G HN 0.642 nan 8.290 nan 0.000 0.527 169 T N -1.189 113.448 114.554 0.137 0.000 3.260 169 T HA 0.603 4.953 4.350 -0.000 0.000 0.254 169 T C 0.729 175.507 174.700 0.129 0.000 0.951 169 T CA -0.131 62.049 62.100 0.134 0.000 0.918 169 T CB 0.751 69.676 68.868 0.096 0.000 1.098 169 T HN 0.774 nan 8.240 nan 0.000 0.563 170 L N 2.630 123.956 121.223 0.171 0.000 2.490 170 L HA 0.521 4.861 4.340 -0.000 0.000 0.274 170 L C 0.333 177.294 176.870 0.153 0.000 1.201 170 L CA 0.023 54.958 54.840 0.158 0.000 0.869 170 L CB -0.005 42.148 42.059 0.158 0.000 1.123 170 L HN 0.462 nan 8.230 nan 0.000 0.484 171 A N 5.458 128.338 122.820 0.101 0.000 2.274 171 A HA 0.647 4.967 4.320 -0.000 0.000 0.309 171 A C -0.847 176.734 177.584 -0.005 0.000 1.226 171 A CA -0.548 51.474 52.037 -0.023 0.000 0.853 171 A CB 0.803 19.757 19.000 -0.077 0.000 1.146 171 A HN 0.527 nan 8.150 nan 0.000 0.518 172 V N 3.773 123.672 119.914 -0.024 0.000 2.409 172 V HA 0.341 4.461 4.120 -0.000 0.000 0.291 172 V C -1.036 175.071 176.094 0.021 0.000 1.020 172 V CA -0.295 62.064 62.300 0.099 0.000 0.848 172 V CB 0.645 32.570 31.823 0.171 0.000 0.990 172 V HN 0.800 nan 8.190 nan 0.000 0.430 173 Y N 2.513 122.985 120.300 0.288 0.000 2.387 173 Y HA 0.850 5.400 4.550 -0.000 0.000 0.330 173 Y C 0.800 176.959 175.900 0.431 0.000 1.133 173 Y CA -0.177 58.092 58.100 0.282 0.000 1.152 173 Y CB 2.283 40.852 38.460 0.182 0.000 1.215 173 Y HN 0.771 nan 8.280 nan 0.000 0.466 174 G N 1.041 110.140 108.800 0.498 0.000 2.523 174 G HA2 0.282 4.241 3.960 -0.000 0.000 0.291 174 G HA3 0.282 4.241 3.960 -0.000 0.000 0.291 174 G C -0.496 174.565 174.900 0.267 0.000 1.450 174 G CA -0.919 44.420 45.100 0.398 0.000 0.790 174 G HN 0.388 nan 8.290 nan 0.000 0.496 175 R N -0.471 120.094 120.500 0.108 0.000 2.276 175 R HA 0.139 4.479 4.340 -0.000 0.000 0.196 175 R C -0.282 176.124 176.300 0.177 0.000 0.961 175 R CA 0.354 56.538 56.100 0.140 0.000 1.024 175 R CB 0.274 30.581 30.300 0.012 0.000 0.940 175 R HN 0.529 nan 8.270 nan 0.000 0.480 176 D N 0.286 120.720 120.400 0.056 0.000 2.629 176 D HA 0.183 4.823 4.640 -0.000 0.000 0.250 176 D C -1.829 174.324 176.300 -0.245 0.000 1.126 176 D CA -2.434 51.495 54.000 -0.119 0.000 0.852 176 D CB 2.334 43.123 40.800 -0.019 0.000 1.335 176 D HN -0.197 nan 8.370 nan 0.000 0.518 177 P HA -0.123 nan 4.420 nan 0.000 0.220 177 P C 0.919 177.884 177.300 -0.559 0.000 1.148 177 P CA 0.739 63.231 63.100 -1.013 0.000 0.803 177 P CB 0.738 31.143 31.700 -2.159 0.000 0.782 178 E N -0.655 119.363 120.200 -0.303 0.000 2.028 178 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 178 E C 1.912 178.559 176.600 0.078 0.000 0.988 178 E CA 1.004 57.416 56.400 0.021 0.000 0.799 178 E CB -0.938 28.838 29.700 0.126 0.000 0.755 178 E HN 0.304 nan 8.360 nan 0.000 0.447 179 W N 1.583 122.843 121.300 -0.065 0.000 2.338 179 W HA -0.242 4.418 4.660 -0.000 0.000 0.304 179 W C 2.091 178.618 176.519 0.013 0.000 1.212 179 W CA 1.693 59.027 57.345 -0.018 0.000 1.264 179 W CB -0.315 29.139 29.460 -0.010 0.000 1.142 179 W HN -0.168 nan 8.180 nan 0.000 0.512 180 V N 0.955 121.001 119.914 0.220 0.000 2.255 180 V HA -0.400 3.720 4.120 -0.000 0.000 0.247 180 V C 2.624 178.794 176.094 0.127 0.000 1.051 180 V CA 2.972 65.358 62.300 0.143 0.000 1.018 180 V CB -1.777 30.166 31.823 0.201 0.000 0.641 180 V HN 0.471 nan 8.190 nan 0.000 0.445 181 T N -2.280 112.331 114.554 0.096 0.000 2.833 181 T HA -0.246 4.104 4.350 -0.000 0.000 0.269 181 T C 1.704 176.429 174.700 0.041 0.000 1.054 181 T CA 1.162 63.306 62.100 0.073 0.000 1.135 181 T CB -0.359 68.483 68.868 -0.044 0.000 0.869 181 T HN 0.413 nan 8.240 nan 0.000 0.466 182 Q N 0.356 120.114 119.800 -0.070 0.000 2.500 182 Q HA 0.116 4.456 4.340 -0.000 0.000 0.213 182 Q C 2.133 177.993 176.000 -0.233 0.000 0.974 182 Q CA 0.582 56.302 55.803 -0.139 0.000 0.918 182 Q CB -0.233 28.402 28.738 -0.171 0.000 0.980 182 Q HN 0.407 nan 8.270 nan 0.000 0.505 183 R N -0.600 119.726 120.500 -0.290 0.000 2.193 183 R HA 0.039 4.379 4.340 -0.000 0.000 0.213 183 R C -0.052 175.972 176.300 -0.460 0.000 1.055 183 R CA 0.363 56.165 56.100 -0.496 0.000 0.995 183 R CB 0.083 29.975 30.300 -0.680 0.000 0.893 183 R HN 0.032 nan 8.270 nan 0.000 0.459 184 F N 0.454 120.338 119.950 -0.111 0.000 2.313 184 F HA 0.324 4.851 4.527 0.000 0.000 0.369 184 F C -1.406 174.365 175.800 -0.048 0.000 1.109 184 F CA -2.842 55.146 58.000 -0.021 0.000 1.132 184 F CB 1.548 40.578 39.000 0.050 0.000 1.291 184 F HN -0.105 nan 8.300 nan 0.000 0.496 185 P HA -0.161 nan 4.420 nan 0.000 0.218 185 P C 1.060 178.394 177.300 0.056 0.000 1.148 185 P CA 1.279 64.396 63.100 0.029 0.000 0.822 185 P CB 0.311 32.006 31.700 -0.007 0.000 0.784 186 D N -0.804 119.669 120.400 0.122 0.000 2.264 186 D HA -0.035 4.605 4.640 -0.000 0.000 0.208 186 D C 0.846 177.197 176.300 0.085 0.000 0.966 186 D CA 0.649 54.716 54.000 0.111 0.000 0.864 186 D CB -0.141 40.757 40.800 0.164 0.000 0.933 186 D HN 0.236 nan 8.370 nan 0.000 0.499 187 L N 1.312 122.565 121.223 0.050 0.000 2.349 187 L HA 0.149 4.489 4.340 -0.000 0.000 0.275 187 L C 1.179 178.022 176.870 -0.046 0.000 1.115 187 L CA -0.321 54.483 54.840 -0.060 0.000 0.820 187 L CB 1.133 43.052 42.059 -0.232 0.000 1.135 187 L HN -0.060 nan 8.230 nan 0.000 0.445 188 T N -0.932 113.594 114.554 -0.047 0.000 2.897 188 T HA 0.460 4.810 4.350 -0.000 0.000 0.278 188 T C 1.077 175.751 174.700 -0.043 0.000 0.981 188 T CA -0.177 61.903 62.100 -0.033 0.000 0.973 188 T CB 1.710 70.566 68.868 -0.020 0.000 1.092 188 T HN 0.596 nan 8.240 nan 0.000 0.543 189 A N 0.452 123.254 122.820 -0.029 0.000 1.972 189 A HA 0.222 4.542 4.320 -0.000 0.000 0.219 189 A C 2.546 180.111 177.584 -0.031 0.000 1.169 189 A CA 1.685 53.706 52.037 -0.026 0.000 0.635 189 A CB -1.486 17.504 19.000 -0.017 0.000 0.810 189 A HN 1.208 nan 8.150 nan 0.000 0.446 190 A N -0.216 122.586 122.820 -0.030 0.000 1.968 190 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 190 A C 1.759 179.319 177.584 -0.040 0.000 1.169 190 A CA 1.670 53.688 52.037 -0.031 0.000 0.638 190 A CB -0.414 18.573 19.000 -0.022 0.000 0.812 190 A HN 0.430 nan 8.150 nan 0.000 0.446 191 D N -0.252 120.117 120.400 -0.051 0.000 2.117 191 D HA -0.104 4.536 4.640 -0.000 0.000 0.198 191 D C 2.236 178.482 176.300 -0.089 0.000 0.982 191 D CA 1.001 54.955 54.000 -0.076 0.000 0.828 191 D CB -0.288 40.446 40.800 -0.110 0.000 0.967 191 D HN 0.433 nan 8.370 nan 0.000 0.464 192 R N 0.698 121.150 120.500 -0.081 0.000 2.075 192 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 192 R C 1.683 177.965 176.300 -0.030 0.000 1.126 192 R CA 0.989 57.064 56.100 -0.041 0.000 0.963 192 R CB -0.195 30.096 30.300 -0.016 0.000 0.858 192 R HN 0.231 nan 8.270 nan 0.000 0.435 193 D N 0.168 120.539 120.400 -0.049 0.000 2.123 193 D HA -0.127 4.513 4.640 -0.000 0.000 0.196 193 D C 1.924 178.162 176.300 -0.104 0.000 0.992 193 D CA 1.656 55.611 54.000 -0.075 0.000 0.833 193 D CB -0.410 40.356 40.800 -0.057 0.000 0.954 193 D HN 0.401 nan 8.370 nan 0.000 0.455 194 G N 0.648 109.402 108.800 -0.076 0.000 2.422 194 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.218 194 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.218 194 G C 1.840 176.687 174.900 -0.088 0.000 1.140 194 G CA 0.151 45.207 45.100 -0.073 0.000 0.775 194 G HN 0.226 nan 8.290 nan 0.000 0.545 195 L N -0.464 120.722 121.223 -0.062 0.000 2.095 195 L HA 0.094 4.434 4.340 -0.000 0.000 0.204 195 L C 2.868 179.533 176.870 -0.343 0.000 1.080 195 L CA 0.817 55.660 54.840 0.006 0.000 0.759 195 L CB -0.364 41.812 42.059 0.196 0.000 0.914 195 L HN 0.158 nan 8.230 nan 0.000 0.439 196 R N 0.743 120.959 120.500 -0.473 0.000 2.096 196 R HA -0.230 4.110 4.340 -0.000 0.000 0.240 196 R C 2.271 177.861 176.300 -1.184 0.000 1.139 196 R CA 1.766 57.101 56.100 -1.274 0.000 0.952 196 R CB -0.324 29.617 30.300 -0.598 0.000 0.854 196 R HN 0.337 nan 8.270 nan 0.000 0.436 197 A N 0.477 122.958 122.820 -0.566 0.000 2.024 197 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 197 A C 1.992 179.398 177.584 -0.296 0.000 1.164 197 A CA 1.533 53.356 52.037 -0.358 0.000 0.643 197 A CB -0.327 18.553 19.000 -0.201 0.000 0.806 197 A HN 0.566 nan 8.150 nan 0.000 0.451 198 Q N -1.001 118.616 119.800 -0.306 0.000 2.089 198 Q HA -0.083 4.257 4.340 -0.000 0.000 0.195 198 Q C 2.021 178.021 176.000 -0.001 0.000 0.963 198 Q CA 1.277 57.018 55.803 -0.103 0.000 0.834 198 Q CB -0.275 28.464 28.738 0.002 0.000 0.906 198 Q HN 1.072 nan 8.270 nan 0.000 0.452 199 W N 1.001 122.341 121.300 0.067 0.000 3.139 199 W HA 0.215 4.875 4.660 -0.000 0.000 0.260 199 W C 0.753 177.329 176.519 0.094 0.000 1.312 199 W CA -0.255 57.148 57.345 0.097 0.000 1.606 199 W CB -0.058 29.459 29.460 0.095 0.000 1.118 199 W HN 0.101 nan 8.180 nan 0.000 0.675 212 D N 2.613 123.042 120.400 0.049 0.000 2.389 212 D HA 0.230 4.870 4.640 -0.000 0.000 0.263 212 D C -0.486 175.866 176.300 0.087 0.000 1.255 212 D CA -1.064 52.982 54.000 0.076 0.000 0.914 212 D CB 1.894 42.750 40.800 0.094 0.000 1.116 212 D HN 0.209 nan 8.370 nan 0.000 0.502 213 P HA -0.010 nan 4.420 nan 0.000 0.236 213 P C 0.521 177.884 177.300 0.104 0.000 1.177 213 P CA -0.226 62.918 63.100 0.074 0.000 0.773 213 P CB 0.029 31.762 31.700 0.055 0.000 0.878 214 F N 2.524 122.472 119.950 -0.004 0.000 2.502 214 F HA 0.148 4.675 4.527 -0.000 0.000 0.371 214 F C 1.108 176.915 175.800 0.013 0.000 1.083 214 F CA -0.324 57.673 58.000 -0.006 0.000 1.174 214 F CB 0.465 39.482 39.000 0.028 0.000 1.096 214 F HN -0.281 nan 8.300 nan 0.000 0.545 215 R N 4.297 124.539 120.500 -0.430 0.000 2.767 215 R HA 0.186 4.526 4.340 -0.000 0.000 0.377 215 R C -0.116 175.910 176.300 -0.456 0.000 1.151 215 R CA -0.201 55.711 56.100 -0.314 0.000 1.046 215 R CB 0.770 30.971 30.300 -0.165 0.000 1.404 215 R HN 0.562 nan 8.270 nan 0.000 0.580 216 S N 0.296 115.446 115.700 -0.917 0.000 2.855 216 S HA 0.473 4.943 4.470 -0.000 0.000 0.308 216 S C -1.419 173.109 174.600 -0.119 0.000 1.077 216 S CA -0.565 57.295 58.200 -0.567 0.000 0.896 216 S CB 1.158 63.952 63.200 -0.677 0.000 1.339 216 S HN 0.359 nan 8.310 nan 0.000 0.602 217 D N -0.919 119.561 120.400 0.133 0.000 2.759 217 D HA 0.318 4.958 4.640 -0.000 0.000 0.321 217 D C 0.635 177.059 176.300 0.207 0.000 1.267 217 D CA 0.025 54.177 54.000 0.253 0.000 0.933 217 D CB 0.294 41.238 40.800 0.240 0.000 1.431 217 D HN 0.381 nan 8.370 nan 0.000 0.504 218 S N -1.165 114.535 115.700 -0.001 0.000 2.382 218 S HA -0.225 4.245 4.470 -0.000 0.000 0.228 218 S C 1.682 176.221 174.600 -0.102 0.000 1.027 218 S CA 0.844 58.978 58.200 -0.110 0.000 0.991 218 S CB -0.996 62.017 63.200 -0.312 0.000 0.823 218 S HN 0.519 nan 8.310 nan 0.000 0.469 219 Y N 2.630 122.989 120.300 0.099 0.000 2.165 219 Y HA 0.079 4.629 4.550 -0.000 0.000 0.286 219 Y C 3.007 178.963 175.900 0.094 0.000 1.155 219 Y CA 0.650 58.798 58.100 0.080 0.000 1.164 219 Y CB -1.329 37.165 38.460 0.056 0.000 0.978 219 Y HN 0.393 nan 8.280 nan 0.000 0.513 220 G N 0.022 108.969 108.800 0.244 0.000 2.418 220 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 220 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 220 G C 1.656 176.672 174.900 0.193 0.000 1.158 220 G CA 1.033 46.240 45.100 0.180 0.000 0.771 220 G HN 0.355 nan 8.290 nan 0.000 0.545 221 L N -0.350 121.013 121.223 0.234 0.000 2.083 221 L HA -0.013 4.327 4.340 -0.000 0.000 0.209 221 L C 2.678 179.688 176.870 0.235 0.000 1.083 221 L CA 0.387 55.399 54.840 0.287 0.000 0.752 221 L CB -0.451 41.825 42.059 0.361 0.000 0.899 221 L HN 0.206 nan 8.230 nan 0.000 0.433 222 L N 0.470 121.800 121.223 0.180 0.000 2.056 222 L HA -0.047 4.293 4.340 -0.000 0.000 0.207 222 L C 2.367 179.325 176.870 0.146 0.000 1.078 222 L CA 2.033 56.962 54.840 0.149 0.000 0.749 222 L CB -1.111 41.020 42.059 0.120 0.000 0.901 222 L HN 0.119 nan 8.230 nan 0.000 0.433 223 G N -0.589 108.302 108.800 0.152 0.000 2.418 223 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.217 223 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.217 223 G C 1.555 176.533 174.900 0.130 0.000 1.158 223 G CA 0.754 45.932 45.100 0.130 0.000 0.771 223 G HN 0.532 nan 8.290 nan 0.000 0.545 224 N N 1.173 119.964 118.700 0.151 0.000 2.244 224 N HA -0.157 4.583 4.740 -0.000 0.000 0.183 224 N C 2.471 178.073 175.510 0.153 0.000 1.016 224 N CA 1.779 54.924 53.050 0.159 0.000 0.866 224 N CB -0.187 38.419 38.487 0.199 0.000 0.980 224 N HN 0.370 nan 8.380 nan 0.000 0.430 225 S N 0.063 115.851 115.700 0.147 0.000 2.382 225 S HA -0.097 4.373 4.470 -0.000 0.000 0.228 225 S C 2.164 176.822 174.600 0.096 0.000 1.027 225 S CA 1.242 59.503 58.200 0.101 0.000 0.991 225 S CB -0.850 62.405 63.200 0.091 0.000 0.823 225 S HN 0.136 nan 8.310 nan 0.000 0.469 226 V N 2.230 122.219 119.914 0.125 0.000 2.515 226 V HA -0.123 3.997 4.120 -0.000 0.000 0.250 226 V C 1.905 178.135 176.094 0.227 0.000 1.058 226 V CA 2.340 64.741 62.300 0.168 0.000 1.064 226 V CB -0.844 31.075 31.823 0.159 0.000 0.675 226 V HN 0.422 nan 8.190 nan 0.000 0.461 227 D N 0.848 121.351 120.400 0.172 0.000 2.097 227 D HA -0.112 4.527 4.640 -0.000 0.000 0.195 227 D C 2.238 178.637 176.300 0.165 0.000 0.989 227 D CA 1.692 55.797 54.000 0.176 0.000 0.827 227 D CB -0.540 40.337 40.800 0.130 0.000 0.966 227 D HN 0.520 nan 8.370 nan 0.000 0.456 228 A N 0.688 123.574 122.820 0.110 0.000 1.978 228 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 228 A C 2.310 179.892 177.584 -0.004 0.000 1.170 228 A CA 0.925 52.996 52.037 0.056 0.000 0.636 228 A CB -0.810 18.206 19.000 0.026 0.000 0.810 228 A HN 0.245 nan 8.150 nan 0.000 0.448 229 L N -2.452 118.751 121.223 -0.033 0.000 2.275 229 L HA -0.137 4.203 4.340 -0.000 0.000 0.215 229 L C 1.370 177.937 176.870 -0.504 0.000 1.119 229 L CA 0.902 55.591 54.840 -0.251 0.000 0.790 229 L CB -0.274 41.609 42.059 -0.292 0.000 0.919 229 L HN 0.524 nan 8.230 nan 0.000 0.443 230 Y N -1.031 119.281 120.300 0.019 0.000 2.607 230 Y HA 0.236 4.786 4.550 -0.000 0.000 0.266 230 Y C 0.633 176.545 175.900 0.021 0.000 1.178 230 Y CA -0.859 57.252 58.100 0.019 0.000 1.226 230 Y CB 0.351 38.824 38.460 0.021 0.000 1.144 230 Y HN -0.088 nan 8.280 nan 0.000 0.528 231 I N 1.452 122.060 120.570 0.064 0.000 2.471 231 I HA 0.088 4.258 4.170 -0.000 0.000 0.286 231 I C 0.643 176.777 176.117 0.029 0.000 1.079 231 I CA -0.351 60.984 61.300 0.058 0.000 1.398 231 I CB 0.492 38.519 38.000 0.045 0.000 1.403 231 I HN 0.075 nan 8.210 nan 0.000 0.530 232 R N 5.778 126.301 120.500 0.039 0.000 2.543 232 R HA 0.111 4.451 4.340 -0.000 0.000 0.277 232 R C 0.511 176.817 176.300 0.009 0.000 1.074 232 R CA 0.239 56.352 56.100 0.022 0.000 1.076 232 R CB 0.215 30.533 30.300 0.029 0.000 0.993 232 R HN 0.502 nan 8.270 nan 0.000 0.459 233 E N 1.256 121.455 120.200 -0.000 0.000 2.586 233 E HA -0.352 3.998 4.350 -0.000 0.000 0.259 233 E C 0.703 177.304 176.600 0.002 0.000 1.107 233 E CA 1.043 57.442 56.400 -0.003 0.000 0.754 233 E CB -1.164 28.532 29.700 -0.007 0.000 1.335 233 E HN 0.726 nan 8.360 nan 0.000 0.411 234 R N 0.646 121.146 120.500 -0.001 0.000 2.080 234 R HA -0.092 4.248 4.340 -0.000 0.000 0.236 234 R C 2.511 178.817 176.300 0.010 0.000 1.137 234 R CA 1.684 57.787 56.100 0.005 0.000 0.943 234 R CB -0.196 30.098 30.300 -0.009 0.000 0.846 234 R HN 0.315 nan 8.270 nan 0.000 0.431 235 L N 0.092 121.314 121.223 -0.001 0.000 2.046 235 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 235 L C -0.723 176.162 176.870 0.025 0.000 1.077 235 L CA 1.089 55.933 54.840 0.006 0.000 0.747 235 L CB -1.121 40.934 42.059 -0.007 0.000 0.896 235 L HN 0.237 nan 8.230 nan 0.000 0.432 236 P HA -0.158 nan 4.420 nan 0.000 0.216 236 P C 1.365 178.709 177.300 0.073 0.000 1.153 236 P CA 1.323 64.447 63.100 0.040 0.000 0.848 236 P CB 0.063 31.775 31.700 0.020 0.000 0.787 237 K N -0.905 119.527 120.400 0.054 0.000 2.032 237 K HA -0.138 4.182 4.320 -0.000 0.000 0.209 237 K C 1.912 178.592 176.600 0.134 0.000 1.048 237 K CA 1.182 57.518 56.287 0.082 0.000 0.927 237 K CB -0.931 31.597 32.500 0.047 0.000 0.712 237 K HN 0.014 nan 8.250 nan 0.000 0.441 238 L N 1.477 122.755 121.223 0.090 0.000 2.079 238 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 238 L C 2.180 179.100 176.870 0.083 0.000 1.081 238 L CA 1.634 56.525 54.840 0.084 0.000 0.752 238 L CB -0.563 41.529 42.059 0.055 0.000 0.896 238 L HN 0.113 nan 8.230 nan 0.000 0.433 239 R N -2.419 118.130 120.500 0.081 0.000 2.075 239 R HA -0.214 4.126 4.340 -0.000 0.000 0.232 239 R C 2.235 178.583 176.300 0.079 0.000 1.126 239 R CA 1.505 57.644 56.100 0.064 0.000 0.963 239 R CB -0.572 29.762 30.300 0.056 0.000 0.858 239 R HN 0.327 nan 8.270 nan 0.000 0.435 240 Y N 2.234 122.537 120.300 0.006 0.000 2.145 240 Y HA -0.242 4.308 4.550 -0.000 0.000 0.286 240 Y C 1.666 177.571 175.900 0.007 0.000 1.145 240 Y CA 1.730 59.833 58.100 0.004 0.000 1.148 240 Y CB -0.114 38.349 38.460 0.006 0.000 0.981 240 Y HN 0.021 nan 8.280 nan 0.000 0.507 241 D N 0.347 120.824 120.400 0.129 0.000 2.104 241 D HA -0.211 4.428 4.640 -0.000 0.000 0.194 241 D C 2.047 178.331 176.300 -0.027 0.000 0.994 241 D CA 1.580 55.611 54.000 0.053 0.000 0.830 241 D CB -0.406 40.470 40.800 0.127 0.000 0.959 241 D HN 0.360 nan 8.370 nan 0.000 0.452 242 K N 0.302 120.698 120.400 -0.007 0.000 2.063 242 K HA -0.249 4.071 4.320 -0.000 0.000 0.208 242 K C 2.162 178.712 176.600 -0.083 0.000 1.048 242 K CA 1.452 57.720 56.287 -0.031 0.000 0.928 242 K CB 0.042 32.531 32.500 -0.018 0.000 0.713 242 K HN -0.084 nan 8.250 nan 0.000 0.442 243 Q N 0.854 120.580 119.800 -0.123 0.000 2.050 243 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 243 Q C 1.951 177.828 176.000 -0.206 0.000 0.980 243 Q CA 1.556 57.262 55.803 -0.161 0.000 0.840 243 Q CB -0.410 28.214 28.738 -0.190 0.000 0.898 243 Q HN 0.330 nan 8.270 nan 0.000 0.424 244 L N -0.036 120.999 121.223 -0.314 0.000 2.079 244 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 244 L C 1.890 178.662 176.870 -0.164 0.000 1.081 244 L CA 1.962 56.626 54.840 -0.294 0.000 0.752 244 L CB -0.413 41.421 42.059 -0.374 0.000 0.896 244 L HN 0.360 nan 8.230 nan 0.000 0.433 245 V N -3.152 116.713 119.914 -0.080 0.000 3.596 245 V HA 0.490 4.610 4.120 -0.000 0.000 0.289 245 V C 1.427 177.534 176.094 0.021 0.000 1.336 245 V CA 0.189 62.515 62.300 0.044 0.000 1.137 245 V CB -0.970 31.027 31.823 0.290 0.000 0.966 245 V HN 0.549 nan 8.190 nan 0.000 0.428 246 G N 0.479 109.244 108.800 -0.059 0.000 2.249 246 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.273 246 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.273 246 G C -0.003 174.816 174.900 -0.135 0.000 1.036 246 G CA 0.404 45.456 45.100 -0.081 0.000 0.824 246 G HN 0.829 nan 8.290 nan 0.000 0.504 247 V N 0.112 119.925 119.914 -0.170 0.000 2.532 247 V HA 0.787 4.907 4.120 -0.000 0.000 0.295 247 V C 0.594 176.599 176.094 -0.149 0.000 1.041 247 V CA -0.043 62.114 62.300 -0.238 0.000 0.926 247 V CB 1.935 33.551 31.823 -0.345 0.000 0.992 247 V HN 0.339 nan 8.190 nan 0.000 0.457 248 T N 2.491 116.961 114.554 -0.141 0.000 2.907 248 T HA 0.311 4.661 4.350 -0.000 0.000 0.292 248 T C 0.819 175.475 174.700 -0.072 0.000 1.043 248 T CA -0.584 61.463 62.100 -0.089 0.000 1.003 248 T CB 2.023 70.844 68.868 -0.078 0.000 1.084 248 T HN 0.738 nan 8.240 nan 0.000 0.483 249 E N 0.608 120.785 120.200 -0.040 0.000 2.268 249 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 249 E C 1.768 178.352 176.600 -0.027 0.000 0.995 249 E CA 0.728 57.117 56.400 -0.017 0.000 0.836 249 E CB 0.097 29.797 29.700 -0.001 0.000 0.763 249 E HN 0.372 nan 8.360 nan 0.000 0.491 250 R N 0.869 121.347 120.500 -0.037 0.000 2.316 250 R HA -0.079 4.261 4.340 -0.000 0.000 0.202 250 R C 1.314 177.588 176.300 -0.044 0.000 1.029 250 R CA 1.052 57.131 56.100 -0.035 0.000 1.018 250 R CB 0.057 30.338 30.300 -0.033 0.000 0.888 250 R HN 0.300 nan 8.270 nan 0.000 0.471 251 E N -0.754 119.408 120.200 -0.064 0.000 2.846 251 E HA 0.093 4.443 4.350 -0.000 0.000 0.211 251 E C -0.432 176.123 176.600 -0.076 0.000 0.975 251 E CA -0.288 56.071 56.400 -0.068 0.000 1.211 251 E CB 0.714 30.347 29.700 -0.111 0.000 1.052 251 E HN 0.086 nan 8.360 nan 0.000 0.487 252 S N -0.970 114.692 115.700 -0.064 0.000 2.790 252 S HA 0.338 4.808 4.470 -0.000 0.000 0.292 252 S C -0.495 174.073 174.600 -0.053 0.000 1.197 252 S CA -0.703 57.496 58.200 -0.001 0.000 0.851 252 S CB 0.160 63.331 63.200 -0.048 0.000 1.217 252 S HN 0.085 nan 8.310 nan 0.000 0.526 253 Y N 0.391 120.839 120.300 0.247 0.000 2.458 253 Y HA 0.416 4.966 4.550 -0.000 0.000 0.256 253 Y C 0.769 176.737 175.900 0.113 0.000 1.159 253 Y CA -0.563 57.634 58.100 0.162 0.000 1.261 253 Y CB 0.058 38.621 38.460 0.172 0.000 1.119 253 Y HN 0.402 nan 8.280 nan 0.000 0.524 254 V N 2.127 122.170 119.914 0.215 0.000 2.644 254 V HA -0.138 3.982 4.120 -0.000 0.000 0.305 254 V C 1.176 177.327 176.094 0.094 0.000 1.053 254 V CA 0.447 62.831 62.300 0.139 0.000 1.186 254 V CB 0.750 32.616 31.823 0.071 0.000 0.895 254 V HN 0.273 nan 8.190 nan 0.000 0.490 255 K N 3.006 123.446 120.400 0.068 0.000 2.308 255 K HA 0.283 4.603 4.320 -0.000 0.000 0.197 255 K C 0.927 177.536 176.600 0.015 0.000 1.049 255 K CA 0.748 57.055 56.287 0.032 0.000 0.991 255 K CB 0.119 32.618 32.500 -0.001 0.000 0.836 255 K HN 0.759 nan 8.250 nan 0.000 0.500 256 A N 0.000 122.831 122.820 0.018 0.000 2.254 256 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 256 A CA 0.000 52.044 52.037 0.012 0.000 0.836 256 A CB 0.000 19.013 19.000 0.021 0.000 0.831 256 A HN 0.000 nan 8.150 nan 0.000 0.486