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 1blb_1_A DATA FIRST_RESID -6 DATA SEQUENCE KPQPLNXPKI IIFEQENFQG HSHELNGPCP NLKETVEKAG SVLVQAGPWV DATA SEQUENCE GYEQANCKGE QFVFEKGEYP RWDSWTSRTD SLSSLRPIKV DSQEHKITLY DATA SEQUENCE ENPNFTGKKM EVIDDVPSFH AXHGYEKVSS VRVQSGTWVG YQYPGYRGLQ DATA SEQUENCE YLLEKGDYKD SGDFGAPQPQ VQSVRRIRDM QWXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXDXXXXXXX XXXXQXXXXX XXXXGXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXSR 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 -6 K HA 0.000 nan 4.320 nan 0.000 0.191 -6 K C 0.000 176.598 176.600 -0.003 0.000 0.988 -6 K CA 0.000 56.284 56.287 -0.004 0.000 0.838 -6 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 -5 P HA 0.368 nan 4.420 nan 0.000 0.285 -5 P C -1.138 176.161 177.300 -0.002 0.000 1.259 -5 P CA -0.457 62.641 63.100 -0.003 0.000 0.794 -5 P CB 1.225 32.922 31.700 -0.005 0.000 0.940 -4 Q N 3.733 123.532 119.800 -0.001 0.000 2.406 -4 Q HA 0.207 4.547 4.340 -0.001 0.000 0.242 -4 Q C -1.990 174.010 176.000 0.001 0.000 1.036 -4 Q CA -1.747 54.057 55.803 0.001 0.000 0.904 -4 Q CB 0.498 29.236 28.738 0.000 0.000 1.244 -4 Q HN 0.343 nan 8.270 nan 0.000 0.478 -3 P HA -0.096 nan 4.420 nan 0.000 0.264 -3 P C -0.172 177.129 177.300 0.001 0.000 1.173 -3 P CA -0.150 62.953 63.100 0.006 0.000 0.761 -3 P CB 0.566 32.276 31.700 0.016 0.000 0.794 -2 L N 1.437 122.660 121.223 0.000 0.000 2.769 -2 L HA 0.257 4.596 4.340 -0.001 0.000 0.240 -2 L C 0.483 177.347 176.870 -0.010 0.000 1.163 -2 L CA 0.524 55.361 54.840 -0.006 0.000 0.962 -2 L CB -1.315 40.740 42.059 -0.005 0.000 1.258 -2 L HN 0.618 nan 8.230 nan 0.000 0.513 2 K N 0.792 121.470 120.400 0.462 0.000 2.443 2 K HA 0.891 5.211 4.320 -0.001 0.000 0.251 2 K C -1.204 175.527 176.600 0.218 0.000 0.972 2 K CA -0.847 55.630 56.287 0.317 0.000 0.833 2 K CB 2.872 35.445 32.500 0.122 0.000 1.317 2 K HN 0.636 nan 8.250 nan 0.000 0.441 3 I N 1.849 122.341 120.570 -0.131 0.000 2.772 3 I HA 0.090 4.260 4.170 -0.001 0.000 0.280 3 I C -1.720 174.180 176.117 -0.361 0.000 1.623 3 I CA -0.481 60.553 61.300 -0.442 0.000 1.119 3 I CB 0.797 38.053 38.000 -1.239 0.000 1.545 3 I HN 0.489 nan 8.210 nan 0.000 0.419 4 I N 8.508 128.953 120.570 -0.208 0.000 2.325 4 I HA 0.346 4.516 4.170 -0.001 0.000 0.285 4 I C 0.463 176.645 176.117 0.108 0.000 1.128 4 I CA -0.133 61.121 61.300 -0.077 0.000 1.261 4 I CB 0.209 38.250 38.000 0.070 0.000 1.529 4 I HN 0.365 nan 8.210 nan 0.000 0.557 5 I N 3.589 124.130 120.570 -0.049 0.000 2.741 5 I HA -0.095 4.074 4.170 -0.001 0.000 0.288 5 I C 0.336 176.592 176.117 0.231 0.000 1.192 5 I CA 0.669 61.984 61.300 0.026 0.000 1.426 5 I CB 0.309 38.245 38.000 -0.106 0.000 1.367 5 I HN 0.261 nan 8.210 nan 0.000 0.563 6 F N 5.673 125.625 119.950 0.004 0.000 2.190 6 F HA 0.227 4.753 4.527 -0.001 0.000 0.286 6 F C 1.160 177.012 175.800 0.088 0.000 1.025 6 F CA -0.245 57.796 58.000 0.068 0.000 1.135 6 F CB 0.124 39.232 39.000 0.180 0.000 1.748 6 F HN 0.502 nan 8.300 nan 0.000 0.542 7 E N 0.085 120.484 120.200 0.332 0.000 3.471 7 E HA 0.083 4.432 4.350 -0.001 0.000 0.253 7 E C -0.483 176.265 176.600 0.247 0.000 1.036 7 E CA -0.150 56.397 56.400 0.244 0.000 0.924 7 E CB -0.536 29.306 29.700 0.238 0.000 3.088 7 E HN 0.509 nan 8.360 nan 0.000 0.570 8 Q N 1.807 121.743 119.800 0.226 0.000 2.263 8 Q HA 0.005 4.345 4.340 -0.001 0.000 0.289 8 Q C -0.346 175.771 176.000 0.195 0.000 1.061 8 Q CA 0.337 56.245 55.803 0.175 0.000 0.927 8 Q CB 0.413 29.237 28.738 0.143 0.000 1.154 8 Q HN 0.288 nan 8.270 nan 0.000 0.378 9 E N 2.285 122.562 120.200 0.128 0.000 2.437 9 E HA -0.136 4.213 4.350 -0.001 0.000 0.263 9 E C -0.147 176.414 176.600 -0.066 0.000 1.030 9 E CA 0.390 56.822 56.400 0.053 0.000 0.934 9 E CB 0.335 30.073 29.700 0.065 0.000 0.943 9 E HN 0.774 nan 8.360 nan 0.000 0.444 10 N N 0.912 119.418 118.700 -0.324 0.000 2.999 10 N HA -0.199 4.541 4.740 -0.001 0.000 0.242 10 N C -0.785 174.520 175.510 -0.342 0.000 1.016 10 N CA 0.581 53.344 53.050 -0.478 0.000 0.894 10 N CB -1.012 37.370 38.487 -0.175 0.000 1.113 10 N HN 0.552 nan 8.380 nan 0.000 0.555 11 F N -1.723 118.168 119.950 -0.098 0.000 2.953 11 F HA -0.255 4.271 4.527 -0.001 0.000 0.292 11 F C 0.170 176.108 175.800 0.231 0.000 0.747 11 F CA 1.136 58.971 58.000 -0.274 0.000 1.222 11 F CB -2.266 36.460 39.000 -0.456 0.000 1.457 11 F HN 0.345 nan 8.300 nan 0.000 0.383 12 Q N 0.348 120.352 119.800 0.339 0.000 2.294 12 Q HA 0.503 4.843 4.340 -0.001 0.000 0.257 12 Q C 1.091 177.258 176.000 0.278 0.000 0.955 12 Q CA 0.491 56.450 55.803 0.260 0.000 0.936 12 Q CB 1.374 30.199 28.738 0.144 0.000 1.188 12 Q HN 0.502 nan 8.270 nan 0.000 0.420 13 G N 1.327 110.265 108.800 0.229 0.000 2.503 13 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.235 13 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.235 13 G C -0.394 174.564 174.900 0.097 0.000 1.179 13 G CA -0.573 44.631 45.100 0.173 0.000 0.944 13 G HN 0.799 nan 8.290 nan 0.000 0.580 14 H N 2.662 121.706 119.070 -0.043 0.000 4.417 14 H HA 0.354 4.910 4.556 -0.001 0.000 0.193 14 H C 0.795 176.001 175.328 -0.203 0.000 1.400 14 H CA 1.030 57.020 56.048 -0.096 0.000 1.460 14 H CB -1.048 28.699 29.762 -0.025 0.000 1.732 14 H HN 0.686 nan 8.280 nan 0.000 0.807 15 S N 2.523 117.785 115.700 -0.730 0.000 2.607 15 S HA 0.268 4.737 4.470 -0.001 0.000 0.303 15 S C -0.564 173.725 174.600 -0.518 0.000 1.086 15 S CA -1.042 56.691 58.200 -0.778 0.000 0.995 15 S CB 2.885 64.962 63.200 -1.871 0.000 1.084 15 S HN 0.615 nan 8.310 nan 0.000 0.507 16 H N 0.699 119.527 119.070 -0.404 0.000 2.489 16 H HA 0.415 4.970 4.556 -0.000 0.000 0.343 16 H C -1.051 174.148 175.328 -0.214 0.000 1.086 16 H CA -0.263 55.623 56.048 -0.270 0.000 1.198 16 H CB 1.581 31.235 29.762 -0.180 0.000 1.490 16 H HN 0.918 nan 8.280 nan 0.000 0.504 17 E N 5.899 125.490 120.200 -1.014 0.000 2.200 17 E HA 0.278 4.628 4.350 -0.001 0.000 0.283 17 E C -1.123 174.888 176.600 -0.982 0.000 1.015 17 E CA -0.677 55.279 56.400 -0.740 0.000 0.819 17 E CB 1.025 30.468 29.700 -0.427 0.000 1.081 17 E HN 0.528 nan 8.360 nan 0.000 0.397 18 L N 5.093 126.107 121.223 -0.349 0.000 2.322 18 L HA 0.378 4.717 4.340 -0.001 0.000 0.281 18 L C 0.119 177.049 176.870 0.100 0.000 1.014 18 L CA -0.491 54.391 54.840 0.070 0.000 0.815 18 L CB 1.197 43.298 42.059 0.071 0.000 1.247 18 L HN 0.666 nan 8.230 nan 0.000 0.421 19 N N 3.044 121.878 118.700 0.223 0.000 2.235 19 N HA 0.297 5.037 4.740 -0.001 0.000 0.231 19 N C -0.060 175.645 175.510 0.325 0.000 1.177 19 N CA 0.057 53.282 53.050 0.291 0.000 0.874 19 N CB 1.806 40.368 38.487 0.125 0.000 1.097 19 N HN 0.758 nan 8.380 nan 0.000 0.518 20 G N 0.702 109.766 108.800 0.440 0.000 2.349 20 G HA2 0.236 4.195 3.960 -0.001 0.000 0.294 20 G HA3 0.236 4.195 3.960 -0.001 0.000 0.294 20 G C -3.168 171.890 174.900 0.264 0.000 1.380 20 G CA -0.716 44.499 45.100 0.191 0.000 0.811 20 G HN -0.256 nan 8.290 nan 0.000 0.519 21 P HA 0.264 nan 4.420 nan 0.000 0.264 21 P C 0.033 177.439 177.300 0.176 0.000 1.173 21 P CA 0.220 63.428 63.100 0.180 0.000 0.761 21 P CB 0.747 32.509 31.700 0.103 0.000 0.794 22 C N 4.851 124.258 119.300 0.179 0.000 3.309 22 C HA 0.336 4.795 4.460 -0.001 0.000 0.335 22 C C -2.330 172.725 174.990 0.109 0.000 1.018 22 C CA -1.737 57.352 59.018 0.119 0.000 1.326 22 C CB 0.433 28.237 27.740 0.108 0.000 1.752 22 C HN 0.389 nan 8.230 nan 0.000 0.567 23 P HA 0.187 nan 4.420 nan 0.000 0.279 23 P C 0.066 177.409 177.300 0.071 0.000 1.451 23 P CA 0.968 64.122 63.100 0.091 0.000 0.783 23 P CB -0.362 31.376 31.700 0.063 0.000 1.490 24 N N -1.010 117.724 118.700 0.058 0.000 3.465 24 N HA 0.215 4.955 4.740 -0.001 0.000 0.244 24 N C -0.999 174.516 175.510 0.009 0.000 1.454 24 N CA -0.413 52.659 53.050 0.038 0.000 0.865 24 N CB 0.170 38.672 38.487 0.025 0.000 1.439 24 N HN -0.218 nan 8.380 nan 0.000 0.480 25 L N 1.012 122.235 121.223 -0.001 0.000 3.664 25 L HA 0.228 4.567 4.340 -0.001 0.000 0.341 25 L C 1.164 178.009 176.870 -0.041 0.000 1.247 25 L CA 0.085 54.903 54.840 -0.036 0.000 1.133 25 L CB 0.482 42.534 42.059 -0.011 0.000 1.498 25 L HN 0.443 nan 8.230 nan 0.000 0.628 26 K N 0.972 121.358 120.400 -0.024 0.000 2.128 26 K HA 0.009 4.329 4.320 -0.001 0.000 0.202 26 K C 0.931 177.508 176.600 -0.037 0.000 1.050 26 K CA 0.631 56.906 56.287 -0.020 0.000 0.966 26 K CB 0.447 32.945 32.500 -0.004 0.000 0.759 26 K HN 0.121 nan 8.250 nan 0.000 0.454 27 E N 1.541 121.718 120.200 -0.040 0.000 2.467 27 E HA 0.046 4.395 4.350 -0.001 0.000 0.321 27 E C -0.361 176.176 176.600 -0.104 0.000 1.388 27 E CA 0.286 56.656 56.400 -0.050 0.000 1.508 27 E CB 0.355 30.036 29.700 -0.031 0.000 1.250 27 E HN 0.057 nan 8.360 nan 0.000 0.500 28 T N -0.938 113.533 114.554 -0.137 0.000 2.636 28 T HA 0.108 4.458 4.350 -0.001 0.000 0.232 28 T C 0.116 174.720 174.700 -0.161 0.000 1.011 28 T CA 0.004 61.943 62.100 -0.268 0.000 1.264 28 T CB 0.217 68.924 68.868 -0.268 0.000 1.814 28 T HN 0.206 nan 8.240 nan 0.000 0.433 29 V N 1.763 121.658 119.914 -0.031 0.000 2.918 29 V HA -0.244 3.875 4.120 -0.001 0.000 0.186 29 V C 0.895 176.991 176.094 0.003 0.000 2.242 29 V CA 1.911 64.225 62.300 0.024 0.000 1.856 29 V CB 0.242 32.069 31.823 0.008 0.000 1.043 29 V HN 0.891 nan 8.190 nan 0.000 0.520 30 E N 1.311 121.529 120.200 0.030 0.000 2.476 30 E HA 0.178 4.527 4.350 -0.001 0.000 0.193 30 E C 0.350 176.972 176.600 0.036 0.000 0.966 30 E CA -0.226 56.187 56.400 0.022 0.000 1.114 30 E CB 0.327 30.040 29.700 0.023 0.000 1.151 30 E HN 0.674 nan 8.360 nan 0.000 0.487 31 K N 1.602 122.034 120.400 0.054 0.000 2.206 31 K HA 0.455 4.774 4.320 -0.001 0.000 0.264 31 K C -0.676 175.983 176.600 0.098 0.000 0.967 31 K CA -0.364 55.967 56.287 0.074 0.000 0.844 31 K CB 1.662 34.204 32.500 0.070 0.000 1.099 31 K HN 0.023 nan 8.250 nan 0.000 0.441 32 A N 4.183 127.071 122.820 0.113 0.000 2.569 32 A HA 0.085 4.405 4.320 -0.001 0.000 0.288 32 A C 1.058 178.771 177.584 0.214 0.000 1.326 32 A CA 0.677 52.783 52.037 0.116 0.000 0.978 32 A CB -0.817 18.254 19.000 0.118 0.000 1.054 32 A HN 1.012 nan 8.150 nan 0.000 0.558 33 G N 2.041 110.959 108.800 0.196 0.000 2.705 33 G HA2 0.178 4.138 3.960 -0.001 0.000 0.214 33 G HA3 0.178 4.138 3.960 -0.001 0.000 0.214 33 G C 0.770 175.864 174.900 0.324 0.000 1.321 33 G CA 1.254 46.502 45.100 0.246 0.000 0.826 33 G HN 0.818 nan 8.290 nan 0.000 0.595 34 S N -2.359 113.524 115.700 0.305 0.000 2.851 34 S HA 0.711 5.180 4.470 -0.001 0.000 0.317 34 S C -1.276 173.441 174.600 0.196 0.000 1.144 34 S CA -0.658 57.728 58.200 0.310 0.000 0.862 34 S CB 2.123 65.408 63.200 0.142 0.000 1.259 34 S HN 0.420 nan 8.310 nan 0.000 0.564 35 V N 1.159 121.241 119.914 0.280 0.000 2.808 35 V HA 0.528 4.648 4.120 -0.001 0.000 0.308 35 V C -1.296 174.846 176.094 0.079 0.000 1.099 35 V CA -0.531 61.794 62.300 0.042 0.000 0.920 35 V CB 1.714 33.310 31.823 -0.379 0.000 1.014 35 V HN 0.764 nan 8.190 nan 0.000 0.425 36 L N 4.379 125.464 121.223 -0.231 0.000 2.343 36 L HA 0.692 5.032 4.340 -0.001 0.000 0.278 36 L C -1.193 175.537 176.870 -0.233 0.000 0.996 36 L CA -0.594 54.004 54.840 -0.404 0.000 0.831 36 L CB 1.804 43.433 42.059 -0.716 0.000 1.232 36 L HN 0.518 nan 8.230 nan 0.000 0.413 37 V N 5.248 125.073 119.914 -0.148 0.000 2.347 37 V HA 0.254 4.373 4.120 -0.001 0.000 0.280 37 V C 0.473 176.548 176.094 -0.033 0.000 1.021 37 V CA -0.246 62.009 62.300 -0.075 0.000 0.847 37 V CB 1.571 33.414 31.823 0.033 0.000 0.990 37 V HN 0.837 nan 8.190 nan 0.000 0.444 38 Q N 3.952 123.748 119.800 -0.007 0.000 2.282 38 Q HA 0.568 4.907 4.340 -0.001 0.000 0.206 38 Q C 0.380 176.414 176.000 0.056 0.000 0.878 38 Q CA 0.314 56.119 55.803 0.003 0.000 0.944 38 Q CB 1.441 30.168 28.738 -0.019 0.000 1.100 38 Q HN 0.734 nan 8.270 nan 0.000 0.509 39 A N 0.355 123.252 122.820 0.130 0.000 2.498 39 A HA 0.590 4.909 4.320 -0.001 0.000 0.305 39 A C -0.557 177.172 177.584 0.241 0.000 1.031 39 A CA -0.245 51.876 52.037 0.140 0.000 0.998 39 A CB 0.534 19.591 19.000 0.097 0.000 1.429 39 A HN 0.189 nan 8.150 nan 0.000 0.387 40 G N 1.560 110.476 108.800 0.195 0.000 3.252 40 G HA2 0.884 4.844 3.960 -0.001 0.000 0.181 40 G HA3 0.884 4.844 3.960 -0.001 0.000 0.181 40 G C -2.680 172.239 174.900 0.032 0.000 1.187 40 G CA -0.976 44.243 45.100 0.199 0.000 0.886 40 G HN 0.605 nan 8.290 nan 0.000 0.615 41 P HA 0.497 nan 4.420 nan 0.000 0.279 41 P C -1.605 175.755 177.300 0.101 0.000 1.276 41 P CA -0.372 62.830 63.100 0.170 0.000 0.801 41 P CB 1.359 33.137 31.700 0.129 0.000 1.127 42 W N -1.338 120.034 121.300 0.121 0.000 2.950 42 W HA 0.516 5.175 4.660 -0.002 0.000 0.340 42 W C -1.055 175.565 176.519 0.168 0.000 1.139 42 W CA -0.546 56.864 57.345 0.110 0.000 1.188 42 W CB 1.746 31.246 29.460 0.066 0.000 1.426 42 W HN 0.040 nan 8.180 nan 0.000 0.531 43 V N 2.973 123.093 119.914 0.344 0.000 2.487 43 V HA 0.854 4.974 4.120 -0.001 0.000 0.298 43 V C 0.175 176.260 176.094 -0.014 0.000 1.028 43 V CA -0.208 62.182 62.300 0.151 0.000 0.860 43 V CB 0.793 32.639 31.823 0.038 0.000 0.991 43 V HN 0.656 nan 8.190 nan 0.000 0.427 44 G N 5.019 113.805 108.800 -0.025 0.000 2.531 44 G HA2 0.616 4.575 3.960 -0.001 0.000 0.253 44 G HA3 0.616 4.575 3.960 -0.001 0.000 0.253 44 G C -1.505 172.725 174.900 -1.116 0.000 1.439 44 G CA -0.220 44.816 45.100 -0.107 0.000 1.056 44 G HN 0.739 nan 8.290 nan 0.000 0.555 45 Y N -2.643 117.879 120.300 0.368 0.000 2.687 45 Y HA 0.244 4.793 4.550 -0.001 0.000 0.338 45 Y C 0.731 176.824 175.900 0.322 0.000 1.189 45 Y CA -0.619 57.624 58.100 0.238 0.000 1.097 45 Y CB 1.436 39.978 38.460 0.137 0.000 1.342 45 Y HN 0.706 nan 8.280 nan 0.000 0.461 46 E N 0.092 120.527 120.200 0.392 0.000 2.307 46 E HA 0.129 4.478 4.350 -0.001 0.000 0.195 46 E C -0.414 176.326 176.600 0.234 0.000 0.975 46 E CA 0.416 57.015 56.400 0.330 0.000 0.878 46 E CB 0.530 30.386 29.700 0.259 0.000 0.845 46 E HN 0.646 nan 8.360 nan 0.000 0.488 47 Q N 1.203 121.125 119.800 0.203 0.000 2.333 47 Q HA 0.521 4.860 4.340 -0.001 0.000 0.265 47 Q C -0.612 175.463 176.000 0.124 0.000 0.989 47 Q CA -0.417 55.463 55.803 0.128 0.000 0.842 47 Q CB 1.976 30.757 28.738 0.072 0.000 1.262 47 Q HN 0.388 nan 8.270 nan 0.000 0.451 48 A N 2.801 125.687 122.820 0.109 0.000 2.474 48 A HA -0.155 4.164 4.320 -0.001 0.000 0.286 48 A C 0.635 178.253 177.584 0.057 0.000 1.196 48 A CA 0.975 53.068 52.037 0.094 0.000 0.924 48 A CB -0.251 18.788 19.000 0.065 0.000 1.120 48 A HN 1.108 nan 8.150 nan 0.000 0.530 49 N N -3.271 115.457 118.700 0.046 0.000 2.650 49 N HA -0.244 4.495 4.740 -0.001 0.000 0.249 49 N C 0.204 175.690 175.510 -0.041 0.000 1.155 49 N CA 1.163 54.219 53.050 0.011 0.000 0.747 49 N CB -1.491 36.998 38.487 0.002 0.000 1.132 49 N HN 1.295 nan 8.380 nan 0.000 0.564 50 C N -2.467 116.808 119.300 -0.042 0.000 4.550 50 C HA -0.186 4.274 4.460 -0.001 0.000 0.282 50 C C 0.097 174.788 174.990 -0.499 0.000 1.290 50 C CA 0.860 59.697 59.018 -0.302 0.000 1.964 50 C CB -1.870 25.671 27.740 -0.331 0.000 1.284 50 C HN 0.445 nan 8.230 nan 0.000 0.758 51 K N 0.195 120.483 120.400 -0.187 0.000 2.352 51 K HA 0.809 5.128 4.320 -0.001 0.000 0.240 51 K C 0.458 177.054 176.600 -0.005 0.000 1.017 51 K CA 0.343 56.533 56.287 -0.162 0.000 0.851 51 K CB 1.673 34.113 32.500 -0.099 0.000 1.261 51 K HN 1.059 nan 8.250 nan 0.000 0.451 52 G N 0.520 109.330 108.800 0.017 0.000 2.396 52 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.254 52 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.254 52 G C -1.345 173.588 174.900 0.055 0.000 1.248 52 G CA -0.629 44.506 45.100 0.058 0.000 1.033 52 G HN 0.629 nan 8.290 nan 0.000 0.502 53 E N 1.458 121.648 120.200 -0.015 0.000 2.003 53 E HA 0.306 4.655 4.350 -0.001 0.000 0.279 53 E C 1.115 177.393 176.600 -0.537 0.000 1.132 53 E CA -0.131 56.147 56.400 -0.204 0.000 0.888 53 E CB -0.047 29.525 29.700 -0.214 0.000 1.056 53 E HN 0.569 nan 8.360 nan 0.000 0.399 54 Q N 2.856 122.401 119.800 -0.424 0.000 2.272 54 Q HA 0.418 4.757 4.340 -0.001 0.000 0.192 54 Q C -0.660 174.718 176.000 -1.038 0.000 1.059 54 Q CA -0.415 55.050 55.803 -0.562 0.000 1.084 54 Q CB 0.575 29.191 28.738 -0.205 0.000 1.139 54 Q HN 0.355 nan 8.270 nan 0.000 0.593 55 F N -2.422 117.393 119.950 -0.226 0.000 2.665 55 F HA 0.387 4.914 4.527 -0.001 0.000 0.308 55 F C -1.250 174.283 175.800 -0.445 0.000 1.112 55 F CA -1.404 56.400 58.000 -0.326 0.000 0.972 55 F CB 1.174 39.941 39.000 -0.387 0.000 1.295 55 F HN 0.224 nan 8.300 nan 0.000 0.440 56 V N 2.313 122.126 119.914 -0.169 0.000 2.311 56 V HA 0.455 4.575 4.120 -0.001 0.000 0.275 56 V C -0.661 175.345 176.094 -0.146 0.000 1.022 56 V CA -0.645 61.597 62.300 -0.095 0.000 0.830 56 V CB 0.031 31.862 31.823 0.013 0.000 1.012 56 V HN 0.533 nan 8.190 nan 0.000 0.452 57 F N 2.980 122.957 119.950 0.046 0.000 2.379 57 F HA 0.659 5.185 4.527 -0.001 0.000 0.332 57 F C 0.830 176.789 175.800 0.264 0.000 1.096 57 F CA -0.607 57.441 58.000 0.080 0.000 1.105 57 F CB 1.018 39.998 39.000 -0.034 0.000 1.189 57 F HN 0.584 nan 8.300 nan 0.000 0.515 58 E N 0.466 121.007 120.200 0.568 0.000 2.383 58 E HA 0.305 4.654 4.350 -0.001 0.000 0.275 58 E C -1.356 175.398 176.600 0.257 0.000 0.918 58 E CA -1.501 55.109 56.400 0.351 0.000 0.764 58 E CB 1.959 31.802 29.700 0.238 0.000 1.252 58 E HN 0.490 nan 8.360 nan 0.000 0.449 59 K N 0.600 121.099 120.400 0.166 0.000 2.526 59 K HA 0.045 4.365 4.320 -0.001 0.000 0.267 59 K C 0.050 176.642 176.600 -0.013 0.000 1.009 59 K CA 1.820 58.149 56.287 0.071 0.000 1.120 59 K CB -0.265 32.265 32.500 0.050 0.000 0.797 59 K HN 0.812 nan 8.250 nan 0.000 0.476 60 G N 2.882 111.629 108.800 -0.088 0.000 2.346 60 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.294 60 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.294 60 G C -1.699 173.040 174.900 -0.269 0.000 1.294 60 G CA -0.883 44.103 45.100 -0.190 0.000 0.962 60 G HN 0.568 nan 8.290 nan 0.000 0.508 61 E N -0.723 119.320 120.200 -0.263 0.000 2.183 61 E HA 0.570 4.920 4.350 -0.001 0.000 0.271 61 E C -1.498 175.047 176.600 -0.092 0.000 0.919 61 E CA -0.594 55.769 56.400 -0.061 0.000 0.781 61 E CB 1.925 31.736 29.700 0.184 0.000 1.140 61 E HN 0.373 nan 8.360 nan 0.000 0.402 62 Y N 2.488 123.060 120.300 0.454 0.000 2.919 62 Y HA 0.238 4.788 4.550 -0.000 0.000 0.341 62 Y C -1.899 174.136 175.900 0.226 0.000 1.045 62 Y CA -2.592 55.718 58.100 0.351 0.000 1.218 62 Y CB 0.867 39.572 38.460 0.409 0.000 1.137 62 Y HN 0.532 nan 8.280 nan 0.000 0.577 63 P HA -0.146 nan 4.420 nan 0.000 0.222 63 P C -0.331 176.852 177.300 -0.195 0.000 1.142 63 P CA 1.179 64.048 63.100 -0.385 0.000 0.788 63 P CB 0.296 31.789 31.700 -0.345 0.000 0.767 64 R N -2.319 118.195 120.500 0.023 0.000 3.964 64 R HA -0.011 4.329 4.340 -0.001 0.000 0.244 64 R C 0.679 176.809 176.300 -0.283 0.000 1.004 64 R CA -0.753 55.357 56.100 0.018 0.000 1.148 64 R CB -0.925 29.379 30.300 0.006 0.000 1.234 64 R HN -0.007 nan 8.270 nan 0.000 0.567 65 W N 4.970 126.021 121.300 -0.415 0.000 2.034 65 W HA -0.461 4.199 4.660 -0.001 0.000 0.353 65 W C 0.664 176.522 176.519 -1.103 0.000 1.594 65 W CA 2.991 59.775 57.345 -0.936 0.000 1.772 65 W CB -1.686 27.545 29.460 -0.381 0.000 0.982 65 W HN 0.920 nan 8.180 nan 0.000 0.473 66 D N 0.467 119.690 120.400 -1.960 0.000 2.149 66 D HA -0.214 4.425 4.640 -0.001 0.000 0.198 66 D C 2.049 177.768 176.300 -0.968 0.000 0.990 66 D CA 2.659 55.608 54.000 -1.752 0.000 0.839 66 D CB -1.021 38.938 40.800 -1.401 0.000 0.948 66 D HN 0.177 nan 8.370 nan 0.000 0.460 67 S N -0.660 114.609 115.700 -0.719 0.000 2.428 67 S HA -0.184 4.285 4.470 -0.001 0.000 0.240 67 S C 0.455 175.002 174.600 -0.087 0.000 1.036 67 S CA 1.593 59.646 58.200 -0.245 0.000 1.009 67 S CB -0.387 62.864 63.200 0.085 0.000 0.803 67 S HN 0.729 nan 8.310 nan 0.000 0.486 68 W N -0.242 120.867 121.300 -0.317 0.000 2.075 68 W HA 0.550 5.209 4.660 -0.001 0.000 0.332 68 W C -0.819 175.497 176.519 -0.338 0.000 0.905 68 W CA -0.626 56.406 57.345 -0.521 0.000 2.126 68 W CB -0.593 28.304 29.460 -0.939 0.000 1.143 68 W HN -0.194 nan 8.180 nan 0.000 0.542 69 T N 0.776 115.129 114.554 -0.335 0.000 3.348 69 T HA 0.111 4.460 4.350 -0.001 0.000 0.328 69 T C 0.094 174.707 174.700 -0.146 0.000 0.913 69 T CA -0.614 61.436 62.100 -0.083 0.000 1.043 69 T CB 0.993 69.789 68.868 -0.120 0.000 1.021 69 T HN -0.018 nan 8.240 nan 0.000 0.461 70 S N 2.823 118.485 115.700 -0.064 0.000 3.361 70 S HA 0.273 4.742 4.470 -0.001 0.000 0.246 70 S C 0.563 175.132 174.600 -0.051 0.000 1.237 70 S CA -0.543 57.614 58.200 -0.072 0.000 1.240 70 S CB -0.546 62.634 63.200 -0.034 0.000 1.154 70 S HN 0.551 nan 8.310 nan 0.000 0.461 71 R N 0.211 120.713 120.500 0.004 0.000 2.605 71 R HA 0.257 4.597 4.340 -0.001 0.000 0.255 71 R C -0.956 175.520 176.300 0.293 0.000 0.889 71 R CA 0.434 56.602 56.100 0.112 0.000 0.820 71 R CB -0.079 30.271 30.300 0.085 0.000 1.456 71 R HN 0.335 nan 8.270 nan 0.000 0.325 72 T N 0.971 115.675 114.554 0.249 0.000 2.843 72 T HA 0.394 4.743 4.350 -0.001 0.000 0.324 72 T C -2.007 172.749 174.700 0.094 0.000 1.860 72 T CA 0.198 62.419 62.100 0.200 0.000 1.021 72 T CB 0.602 69.379 68.868 -0.151 0.000 1.858 72 T HN 0.559 nan 8.240 nan 0.000 0.521 73 D N 0.620 121.099 120.400 0.133 0.000 4.437 73 D HA 0.058 4.697 4.640 -0.001 0.000 0.098 73 D C 0.361 176.779 176.300 0.197 0.000 0.408 73 D CA 0.431 54.499 54.000 0.113 0.000 0.581 73 D CB -1.889 38.961 40.800 0.083 0.000 1.641 73 D HN 1.159 nan 8.370 nan 0.000 0.087 74 S N -0.635 115.229 115.700 0.274 0.000 2.962 74 S HA -0.274 4.196 4.470 -0.001 0.000 0.632 74 S C 0.299 175.111 174.600 0.352 0.000 3.058 74 S CA 0.458 58.872 58.200 0.356 0.000 3.371 74 S CB -0.673 62.703 63.200 0.294 0.000 0.324 74 S HN 0.487 nan 8.310 nan 0.000 1.722 75 L N 1.883 123.253 121.223 0.246 0.000 2.260 75 L HA 0.384 4.723 4.340 -0.001 0.000 0.289 75 L C 1.201 178.159 176.870 0.146 0.000 1.057 75 L CA 0.351 55.290 54.840 0.164 0.000 0.811 75 L CB 1.102 43.142 42.059 -0.032 0.000 1.184 75 L HN 0.854 nan 8.230 nan 0.000 0.429 76 S N -0.507 115.309 115.700 0.194 0.000 2.670 76 S HA 0.216 4.685 4.470 -0.001 0.000 0.241 76 S C 0.608 175.313 174.600 0.175 0.000 1.077 76 S CA -0.346 57.950 58.200 0.160 0.000 0.899 76 S CB 0.716 64.015 63.200 0.165 0.000 0.835 76 S HN 0.431 nan 8.310 nan 0.000 0.481 77 S N 1.008 116.870 115.700 0.270 0.000 2.566 77 S HA 0.809 5.279 4.470 -0.001 0.000 0.298 77 S C -1.732 173.038 174.600 0.282 0.000 1.083 77 S CA -0.498 57.890 58.200 0.314 0.000 0.978 77 S CB 1.782 65.246 63.200 0.441 0.000 1.073 77 S HN 0.280 nan 8.310 nan 0.000 0.491 78 L N 3.533 124.904 121.223 0.247 0.000 2.529 78 L HA 0.442 4.782 4.340 -0.001 0.000 0.260 78 L C -0.389 176.721 176.870 0.401 0.000 0.997 78 L CA -0.089 54.888 54.840 0.228 0.000 0.885 78 L CB 0.981 43.068 42.059 0.047 0.000 1.185 78 L HN 0.701 nan 8.230 nan 0.000 0.442 79 R N 4.887 125.645 120.500 0.429 0.000 2.589 79 R HA 0.779 5.119 4.340 -0.001 0.000 0.293 79 R C -2.889 173.536 176.300 0.208 0.000 0.963 79 R CA -1.678 54.620 56.100 0.331 0.000 0.905 79 R CB 2.204 32.656 30.300 0.253 0.000 1.144 79 R HN 0.205 nan 8.270 nan 0.000 0.459 80 P HA 0.202 nan 4.420 nan 0.000 0.284 80 P C -0.462 176.660 177.300 -0.297 0.000 1.253 80 P CA -0.358 62.297 63.100 -0.741 0.000 0.800 80 P CB 1.015 32.106 31.700 -1.015 0.000 0.961 81 I N 2.875 123.311 120.570 -0.224 0.000 2.371 81 I HA 0.221 4.391 4.170 -0.001 0.000 0.290 81 I C 0.943 176.982 176.117 -0.130 0.000 1.028 81 I CA -0.176 61.070 61.300 -0.090 0.000 1.345 81 I CB 0.259 38.255 38.000 -0.006 0.000 1.407 81 I HN 0.091 nan 8.210 nan 0.000 0.501 82 K N 6.348 126.693 120.400 -0.091 0.000 2.457 82 K HA 0.287 4.607 4.320 -0.001 0.000 0.226 82 K C -0.440 176.134 176.600 -0.043 0.000 1.114 82 K CA -0.463 55.777 56.287 -0.079 0.000 1.089 82 K CB 1.202 33.658 32.500 -0.072 0.000 1.739 82 K HN 0.526 nan 8.250 nan 0.000 0.473 83 V N 1.796 121.688 119.914 -0.036 0.000 2.599 83 V HA -0.019 4.101 4.120 -0.001 0.000 0.300 83 V C 0.061 176.146 176.094 -0.016 0.000 1.034 83 V CA 0.052 62.342 62.300 -0.016 0.000 1.115 83 V CB 0.770 32.589 31.823 -0.006 0.000 0.934 83 V HN 0.662 nan 8.190 nan 0.000 0.485 84 D N 5.053 125.448 120.400 -0.010 0.000 2.277 84 D HA 0.295 4.935 4.640 -0.001 0.000 0.249 84 D C -0.786 175.510 176.300 -0.008 0.000 1.134 84 D CA -0.016 53.977 54.000 -0.012 0.000 0.863 84 D CB 1.583 42.376 40.800 -0.012 0.000 1.143 84 D HN 0.632 nan 8.370 nan 0.000 0.458 85 S N 2.656 118.349 115.700 -0.011 0.000 2.575 85 S HA 0.262 4.732 4.470 -0.001 0.000 0.278 85 S C -1.201 173.390 174.600 -0.015 0.000 1.139 85 S CA -0.684 57.513 58.200 -0.004 0.000 0.954 85 S CB 1.464 64.666 63.200 0.004 0.000 1.054 85 S HN 0.475 nan 8.310 nan 0.000 0.483 86 Q N 3.027 122.819 119.800 -0.014 0.000 2.431 86 Q HA 0.341 4.681 4.340 -0.001 0.000 0.249 86 Q C -0.695 175.283 176.000 -0.037 0.000 1.025 86 Q CA -0.469 55.300 55.803 -0.057 0.000 0.835 86 Q CB 1.240 29.921 28.738 -0.096 0.000 1.207 86 Q HN 0.650 nan 8.270 nan 0.000 0.490 87 E N 0.888 121.066 120.200 -0.036 0.000 2.232 87 E HA 0.539 4.889 4.350 -0.001 0.000 0.265 87 E C -0.932 175.689 176.600 0.036 0.000 1.001 87 E CA -0.987 55.464 56.400 0.085 0.000 0.870 87 E CB 1.050 30.807 29.700 0.094 0.000 1.175 87 E HN 0.387 nan 8.360 nan 0.000 0.407 88 H N 0.060 119.227 119.070 0.162 0.000 2.970 88 H HA 0.268 4.823 4.556 -0.001 0.000 0.315 88 H C -1.038 174.546 175.328 0.427 0.000 0.992 88 H CA -1.042 55.180 56.048 0.291 0.000 1.363 88 H CB 0.941 30.874 29.762 0.286 0.000 1.532 88 H HN 0.418 nan 8.280 nan 0.000 0.514 89 K N 3.182 123.778 120.400 0.327 0.000 2.323 89 K HA 0.572 4.891 4.320 -0.001 0.000 0.259 89 K C -1.007 175.437 176.600 -0.260 0.000 0.947 89 K CA -0.730 55.566 56.287 0.015 0.000 0.819 89 K CB 2.285 34.758 32.500 -0.046 0.000 1.109 89 K HN 0.471 nan 8.250 nan 0.000 0.429 90 I N 2.091 122.187 120.570 -0.790 0.000 2.441 90 I HA 0.282 4.451 4.170 -0.001 0.000 0.295 90 I C -1.129 174.660 176.117 -0.545 0.000 0.994 90 I CA -0.295 60.547 61.300 -0.762 0.000 1.144 90 I CB 2.020 39.318 38.000 -1.171 0.000 1.314 90 I HN 0.775 nan 8.210 nan 0.000 0.445 91 T N 7.275 121.580 114.554 -0.415 0.000 2.892 91 T HA 0.484 4.833 4.350 -0.001 0.000 0.311 91 T C -0.391 173.977 174.700 -0.554 0.000 1.033 91 T CA -0.540 61.272 62.100 -0.481 0.000 0.991 91 T CB 0.629 69.245 68.868 -0.421 0.000 0.981 91 T HN 0.248 nan 8.240 nan 0.000 0.457 92 L N 2.898 123.801 121.223 -0.533 0.000 2.436 92 L HA 0.512 4.852 4.340 -0.001 0.000 0.265 92 L C -0.511 176.076 176.870 -0.472 0.000 1.168 92 L CA -0.344 54.271 54.840 -0.376 0.000 0.815 92 L CB 0.172 42.084 42.059 -0.245 0.000 1.109 92 L HN 0.554 nan 8.230 nan 0.000 0.462 93 Y N -0.427 119.892 120.300 0.032 0.000 2.499 93 Y HA 0.246 4.795 4.550 -0.002 0.000 0.347 93 Y C 0.959 176.969 175.900 0.183 0.000 0.987 93 Y CA -0.681 57.489 58.100 0.116 0.000 1.044 93 Y CB 1.659 40.194 38.460 0.126 0.000 1.245 93 Y HN 0.622 nan 8.280 nan 0.000 0.461 94 E N 1.655 122.105 120.200 0.417 0.000 2.001 94 E HA -0.157 4.193 4.350 -0.001 0.000 0.195 94 E C -0.224 176.475 176.600 0.165 0.000 1.002 94 E CA 0.981 57.551 56.400 0.282 0.000 0.819 94 E CB 0.031 29.835 29.700 0.173 0.000 0.769 94 E HN 0.816 nan 8.360 nan 0.000 0.454 95 N N 0.915 119.680 118.700 0.109 0.000 2.456 95 N HA 0.264 5.003 4.740 -0.001 0.000 0.296 95 N C -2.767 172.716 175.510 -0.045 0.000 1.102 95 N CA -1.675 51.391 53.050 0.026 0.000 0.924 95 N CB 1.749 40.235 38.487 -0.002 0.000 1.186 95 N HN -0.224 nan 8.380 nan 0.000 0.492 96 P HA -0.045 nan 4.420 nan 0.000 0.273 96 P C -0.148 176.925 177.300 -0.379 0.000 1.248 96 P CA 0.166 63.134 63.100 -0.220 0.000 0.817 96 P CB 0.125 31.728 31.700 -0.162 0.000 0.995 97 N N -2.355 115.940 118.700 -0.676 0.000 2.714 97 N HA -0.203 4.536 4.740 -0.001 0.000 0.250 97 N C -0.665 174.329 175.510 -0.860 0.000 1.117 97 N CA 0.817 53.373 53.050 -0.824 0.000 0.719 97 N CB -2.107 36.155 38.487 -0.376 0.000 1.081 97 N HN 0.393 nan 8.380 nan 0.000 0.557 98 F N -3.341 116.368 119.950 -0.402 0.000 3.048 98 F HA -0.305 4.221 4.527 -0.002 0.000 0.269 98 F C 0.715 175.818 175.800 -1.161 0.000 0.960 98 F CA 1.079 58.407 58.000 -1.120 0.000 0.909 98 F CB -2.461 35.897 39.000 -1.071 0.000 0.837 98 F HN 0.037 nan 8.300 nan 0.000 0.768 99 T N -1.019 113.284 114.554 -0.419 0.000 2.907 99 T HA 0.794 5.144 4.350 -0.001 0.000 0.290 99 T C 0.636 175.365 174.700 0.048 0.000 1.066 99 T CA 0.019 62.031 62.100 -0.147 0.000 1.012 99 T CB 1.995 70.795 68.868 -0.112 0.000 1.184 99 T HN 1.220 nan 8.240 nan 0.000 0.522 100 G N 1.673 110.524 108.800 0.085 0.000 2.584 100 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.229 100 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.229 100 G C -0.526 174.486 174.900 0.186 0.000 1.320 100 G CA -0.062 45.105 45.100 0.111 0.000 0.891 100 G HN 0.842 nan 8.290 nan 0.000 0.573 101 K N 1.412 121.908 120.400 0.161 0.000 2.412 101 K HA 0.462 4.781 4.320 -0.001 0.000 0.281 101 K C 0.835 177.641 176.600 0.343 0.000 1.027 101 K CA 0.668 57.066 56.287 0.185 0.000 0.989 101 K CB 0.282 32.817 32.500 0.059 0.000 0.935 101 K HN 0.803 nan 8.250 nan 0.000 0.475 102 K N 3.295 123.846 120.400 0.252 0.000 2.352 102 K HA 0.509 4.828 4.320 -0.001 0.000 0.240 102 K C -0.871 175.691 176.600 -0.063 0.000 1.017 102 K CA -1.039 55.261 56.287 0.023 0.000 0.851 102 K CB 1.350 33.713 32.500 -0.227 0.000 1.261 102 K HN 0.430 nan 8.250 nan 0.000 0.451 103 M N 2.645 121.972 119.600 -0.455 0.000 2.035 103 M HA 0.167 4.646 4.480 -0.001 0.000 0.286 103 M C -1.376 174.580 176.300 -0.573 0.000 0.907 103 M CA -0.137 54.780 55.300 -0.639 0.000 0.935 103 M CB 1.320 33.148 32.600 -1.288 0.000 1.557 103 M HN 0.914 nan 8.290 nan 0.000 0.426 104 E N 4.336 124.291 120.200 -0.408 0.000 2.046 104 E HA 0.504 4.853 4.350 -0.001 0.000 0.279 104 E C -1.500 174.900 176.600 -0.334 0.000 0.989 104 E CA -0.365 55.825 56.400 -0.349 0.000 0.798 104 E CB 0.954 30.514 29.700 -0.233 0.000 1.086 104 E HN 0.476 nan 8.360 nan 0.000 0.399 105 V N 5.836 125.511 119.914 -0.398 0.000 2.769 105 V HA 0.380 4.499 4.120 -0.001 0.000 0.312 105 V C 0.716 176.655 176.094 -0.258 0.000 1.058 105 V CA -0.458 61.630 62.300 -0.353 0.000 0.952 105 V CB 1.738 33.286 31.823 -0.459 0.000 1.019 105 V HN 0.746 nan 8.190 nan 0.000 0.445 106 I N 0.296 120.826 120.570 -0.066 0.000 4.983 106 I HA 0.255 4.424 4.170 -0.001 0.000 0.346 106 I C -0.154 176.125 176.117 0.270 0.000 1.261 106 I CA 0.089 61.458 61.300 0.115 0.000 1.406 106 I CB 0.571 38.612 38.000 0.069 0.000 1.529 106 I HN 0.935 nan 8.210 nan 0.000 0.524 107 D N 2.945 123.441 120.400 0.161 0.000 9.024 107 D HA -0.162 4.477 4.640 -0.001 0.000 0.279 107 D C -0.857 175.560 176.300 0.195 0.000 2.512 107 D CA 0.439 54.519 54.000 0.134 0.000 2.322 107 D CB -0.201 40.660 40.800 0.102 0.000 0.967 107 D HN 0.404 nan 8.370 nan 0.000 0.684 108 D N 1.635 122.147 120.400 0.188 0.000 2.313 108 D HA 0.506 5.145 4.640 -0.001 0.000 0.247 108 D C -0.217 176.223 176.300 0.233 0.000 1.094 108 D CA -0.711 53.447 54.000 0.264 0.000 0.925 108 D CB 1.790 42.738 40.800 0.248 0.000 1.188 108 D HN 0.402 nan 8.370 nan 0.000 0.430 109 V N 2.206 122.274 119.914 0.258 0.000 2.577 109 V HA 0.331 4.450 4.120 -0.001 0.000 0.303 109 V C -2.074 174.152 176.094 0.221 0.000 1.042 109 V CA -1.841 60.560 62.300 0.169 0.000 0.872 109 V CB 2.307 33.987 31.823 -0.238 0.000 0.998 109 V HN 0.486 nan 8.190 nan 0.000 0.423 110 P HA 0.079 nan 4.420 nan 0.000 0.213 110 P C 0.432 177.711 177.300 -0.036 0.000 1.156 110 P CA 0.621 63.561 63.100 -0.267 0.000 0.884 110 P CB 0.343 31.827 31.700 -0.359 0.000 0.774 111 S N -1.081 114.707 115.700 0.147 0.000 2.429 111 S HA 0.329 4.798 4.470 -0.001 0.000 0.302 111 S C 0.576 175.461 174.600 0.476 0.000 1.115 111 S CA -0.566 57.768 58.200 0.223 0.000 1.095 111 S CB -0.008 63.290 63.200 0.162 0.000 0.987 111 S HN -0.224 nan 8.310 nan 0.000 0.474 112 F N 2.921 122.997 119.950 0.210 0.000 2.259 112 F HA 0.095 4.621 4.527 -0.001 0.000 0.298 112 F C 2.140 178.145 175.800 0.343 0.000 1.088 112 F CA 0.901 59.048 58.000 0.245 0.000 1.358 112 F CB -1.000 38.141 39.000 0.234 0.000 1.040 112 F HN 0.748 nan 8.300 nan 0.000 0.505 113 H N -0.649 118.639 119.070 0.363 0.000 2.489 113 H HA 0.117 4.673 4.556 0.000 0.000 0.295 113 H C 1.116 176.540 175.328 0.160 0.000 1.082 113 H CA 0.587 56.770 56.048 0.224 0.000 1.295 113 H CB -0.224 29.627 29.762 0.148 0.000 1.380 113 H HN 0.136 nan 8.280 nan 0.000 0.548 117 G N 0.073 108.949 108.800 0.128 0.000 2.195 117 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.246 117 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.246 117 G C 0.080 175.035 174.900 0.092 0.000 0.984 117 G CA 0.243 45.385 45.100 0.070 0.000 0.633 117 G HN 0.393 nan 8.290 nan 0.000 0.525 118 Y N 2.676 122.985 120.300 0.014 0.000 2.281 118 Y HA 0.424 4.974 4.550 -0.001 0.000 0.337 118 Y C 1.180 177.070 175.900 -0.017 0.000 1.304 118 Y CA 0.543 58.649 58.100 0.010 0.000 1.465 118 Y CB 0.502 38.973 38.460 0.018 0.000 1.350 118 Y HN 0.655 nan 8.280 nan 0.000 0.575 119 E N 0.429 120.394 120.200 -0.392 0.000 8.931 119 E HA -0.288 4.062 4.350 -0.001 0.000 0.466 119 E C -0.888 175.741 176.600 0.048 0.000 1.268 119 E CA 0.799 57.058 56.400 -0.235 0.000 2.202 119 E CB -0.676 28.816 29.700 -0.346 0.000 1.018 119 E HN 0.750 nan 8.360 nan 0.000 0.378 120 K N -0.411 120.055 120.400 0.110 0.000 2.187 120 K HA 0.374 4.694 4.320 -0.001 0.000 0.247 120 K C -0.175 176.598 176.600 0.287 0.000 1.019 120 K CA -0.530 55.874 56.287 0.194 0.000 0.893 120 K CB 0.659 33.238 32.500 0.132 0.000 1.025 120 K HN 0.301 nan 8.250 nan 0.000 0.500 121 V N 2.009 122.087 119.914 0.272 0.000 2.349 121 V HA 0.103 4.223 4.120 -0.001 0.000 0.284 121 V C 0.217 176.404 176.094 0.155 0.000 1.014 121 V CA -0.555 61.906 62.300 0.269 0.000 0.826 121 V CB 1.028 33.019 31.823 0.281 0.000 1.009 121 V HN 0.984 nan 8.190 nan 0.000 0.431 122 S N 1.608 117.377 115.700 0.115 0.000 2.520 122 S HA 0.283 4.753 4.470 -0.001 0.000 0.219 122 S C 0.677 175.238 174.600 -0.066 0.000 1.028 122 S CA -0.233 57.989 58.200 0.036 0.000 0.921 122 S CB 0.621 63.842 63.200 0.035 0.000 0.844 122 S HN 0.519 nan 8.310 nan 0.000 0.495 123 S N 0.701 116.408 115.700 0.012 0.000 2.667 123 S HA 0.874 5.343 4.470 -0.001 0.000 0.292 123 S C -1.256 173.533 174.600 0.316 0.000 1.126 123 S CA -0.538 57.704 58.200 0.069 0.000 0.881 123 S CB 2.037 65.152 63.200 -0.142 0.000 1.132 123 S HN 0.620 nan 8.310 nan 0.000 0.492 124 V N 0.215 120.469 119.914 0.566 0.000 3.023 124 V HA 0.636 4.756 4.120 -0.001 0.000 0.294 124 V C -1.583 174.623 176.094 0.188 0.000 1.324 124 V CA -1.111 61.366 62.300 0.296 0.000 0.979 124 V CB 1.777 33.557 31.823 -0.072 0.000 1.093 124 V HN 0.846 nan 8.190 nan 0.000 0.434 125 R N 1.866 122.380 120.500 0.024 0.000 2.422 125 R HA 0.642 4.981 4.340 -0.001 0.000 0.307 125 R C -1.327 174.939 176.300 -0.058 0.000 1.004 125 R CA -0.651 55.366 56.100 -0.138 0.000 0.882 125 R CB 2.317 32.488 30.300 -0.215 0.000 1.164 125 R HN 0.624 nan 8.270 nan 0.000 0.489 126 V N 4.596 124.530 119.914 0.034 0.000 2.313 126 V HA 0.008 4.128 4.120 -0.001 0.000 0.252 126 V C 1.048 177.176 176.094 0.056 0.000 1.112 126 V CA 0.103 62.438 62.300 0.059 0.000 0.984 126 V CB 0.972 32.930 31.823 0.224 0.000 1.157 126 V HN 0.760 nan 8.190 nan 0.000 0.493 127 Q N 2.635 122.444 119.800 0.016 0.000 2.084 127 Q HA -0.050 4.290 4.340 -0.001 0.000 0.202 127 Q C 0.821 176.872 176.000 0.085 0.000 0.978 127 Q CA 1.485 57.304 55.803 0.028 0.000 0.844 127 Q CB 0.167 28.905 28.738 0.001 0.000 0.898 127 Q HN 0.913 nan 8.270 nan 0.000 0.426 128 S N -3.099 112.712 115.700 0.186 0.000 2.661 128 S HA 0.673 5.143 4.470 -0.001 0.000 0.268 128 S C -0.255 174.627 174.600 0.470 0.000 1.162 128 S CA -0.841 57.496 58.200 0.228 0.000 0.817 128 S CB 1.029 64.278 63.200 0.082 0.000 1.141 128 S HN 0.620 nan 8.310 nan 0.000 0.477 129 G N -0.134 108.859 108.800 0.322 0.000 2.829 129 G HA2 0.111 4.070 3.960 -0.001 0.000 0.628 129 G HA3 0.111 4.070 3.960 -0.001 0.000 0.628 129 G C -0.569 174.355 174.900 0.039 0.000 1.412 129 G CA -0.326 44.916 45.100 0.237 0.000 0.864 129 G HN 1.302 nan 8.290 nan 0.000 0.544 130 T N 1.293 115.684 114.554 -0.272 0.000 2.788 130 T HA 0.552 4.902 4.350 -0.001 0.000 0.296 130 T C -0.537 173.940 174.700 -0.373 0.000 1.009 130 T CA 0.032 62.047 62.100 -0.142 0.000 0.949 130 T CB 0.389 69.213 68.868 -0.073 0.000 0.946 130 T HN 0.517 nan 8.240 nan 0.000 0.453 131 W N 2.204 123.556 121.300 0.087 0.000 2.570 131 W HA 0.649 5.309 4.660 0.000 0.000 0.337 131 W C -0.657 175.917 176.519 0.091 0.000 1.067 131 W CA -0.906 56.493 57.345 0.090 0.000 1.229 131 W CB 1.257 30.774 29.460 0.095 0.000 1.355 131 W HN 0.206 nan 8.180 nan 0.000 0.555 132 V N 2.764 122.877 119.914 0.333 0.000 2.454 132 V HA 0.407 4.527 4.120 -0.001 0.000 0.267 132 V C 0.310 176.570 176.094 0.276 0.000 0.993 132 V CA -1.006 61.414 62.300 0.201 0.000 0.836 132 V CB 0.659 32.558 31.823 0.126 0.000 1.055 132 V HN 0.768 nan 8.190 nan 0.000 0.452 133 G N 2.405 111.362 108.800 0.260 0.000 2.367 133 G HA2 0.361 4.320 3.960 -0.001 0.000 0.280 133 G HA3 0.361 4.320 3.960 -0.001 0.000 0.280 133 G C -0.410 174.572 174.900 0.137 0.000 1.175 133 G CA 0.324 45.600 45.100 0.293 0.000 1.001 133 G HN 0.415 nan 8.290 nan 0.000 0.437 134 Y N 0.396 120.720 120.300 0.041 0.000 2.561 134 Y HA 0.245 4.794 4.550 -0.001 0.000 0.422 134 Y C 1.951 177.751 175.900 -0.167 0.000 1.402 134 Y CA -0.264 57.781 58.100 -0.091 0.000 1.876 134 Y CB 0.591 39.038 38.460 -0.021 0.000 1.768 134 Y HN 0.515 nan 8.280 nan 0.000 0.631 135 Q N -1.937 117.784 119.800 -0.133 0.000 2.288 135 Q HA 0.161 4.500 4.340 -0.001 0.000 0.256 135 Q C -1.017 174.795 176.000 -0.313 0.000 0.835 135 Q CA 0.218 55.822 55.803 -0.333 0.000 0.958 135 Q CB 0.462 28.822 28.738 -0.630 0.000 1.125 135 Q HN 0.567 nan 8.270 nan 0.000 0.513 136 Y N 0.051 120.349 120.300 -0.004 0.000 2.876 136 Y HA 0.636 5.185 4.550 -0.001 0.000 0.318 136 Y C -2.316 173.528 175.900 -0.092 0.000 1.275 136 Y CA -2.972 55.096 58.100 -0.053 0.000 1.144 136 Y CB 0.026 38.462 38.460 -0.039 0.000 1.376 136 Y HN -0.069 nan 8.280 nan 0.000 0.589 137 P HA 0.318 nan 4.420 nan 0.000 0.281 137 P C -0.255 176.971 177.300 -0.124 0.000 1.264 137 P CA 0.333 63.402 63.100 -0.052 0.000 0.824 137 P CB 0.898 32.577 31.700 -0.035 0.000 1.092 138 G N 1.087 109.693 108.800 -0.324 0.000 2.246 138 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.273 138 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.273 138 G C -0.401 174.276 174.900 -0.371 0.000 1.055 138 G CA -0.042 44.811 45.100 -0.411 0.000 0.851 138 G HN 0.534 nan 8.290 nan 0.000 0.500 139 Y N -3.009 117.154 120.300 -0.228 0.000 2.929 139 Y HA -0.188 4.362 4.550 -0.001 0.000 0.184 139 Y C 0.671 176.239 175.900 -0.553 0.000 1.541 139 Y CA 0.889 58.577 58.100 -0.687 0.000 0.948 139 Y CB -1.654 36.033 38.460 -1.289 0.000 1.494 139 Y HN 0.771 nan 8.280 nan 0.000 0.342 140 R N 0.396 120.906 120.500 0.016 0.000 2.707 140 R HA 0.668 5.007 4.340 -0.001 0.000 0.272 140 R C 0.747 177.114 176.300 0.112 0.000 1.011 140 R CA -0.613 55.570 56.100 0.137 0.000 0.893 140 R CB 2.373 32.739 30.300 0.111 0.000 1.233 140 R HN 0.943 nan 8.270 nan 0.000 0.464 141 G N 1.568 110.405 108.800 0.061 0.000 2.603 141 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.245 141 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.245 141 G C -0.838 173.941 174.900 -0.202 0.000 1.195 141 G CA -0.651 44.362 45.100 -0.145 0.000 0.953 141 G HN 0.388 nan 8.290 nan 0.000 0.566 142 L N 2.192 123.175 121.223 -0.400 0.000 2.410 142 L HA 0.351 4.690 4.340 -0.001 0.000 0.273 142 L C 0.639 177.055 176.870 -0.757 0.000 1.144 142 L CA 0.106 54.630 54.840 -0.528 0.000 0.863 142 L CB 0.826 42.542 42.059 -0.571 0.000 1.140 142 L HN 0.663 nan 8.230 nan 0.000 0.463 143 Q N 4.260 123.597 119.800 -0.772 0.000 2.282 143 Q HA 0.503 4.842 4.340 -0.001 0.000 0.260 143 Q C -1.750 173.756 176.000 -0.825 0.000 0.964 143 Q CA -0.657 54.611 55.803 -0.892 0.000 0.880 143 Q CB 1.745 29.991 28.738 -0.820 0.000 1.286 143 Q HN 0.334 nan 8.270 nan 0.000 0.445 144 Y N 0.783 120.879 120.300 -0.340 0.000 2.350 144 Y HA 0.427 4.977 4.550 -0.001 0.000 0.338 144 Y C -0.641 175.170 175.900 -0.148 0.000 0.961 144 Y CA -1.262 56.684 58.100 -0.257 0.000 1.100 144 Y CB 0.988 39.245 38.460 -0.337 0.000 1.179 144 Y HN 0.506 nan 8.280 nan 0.000 0.454 145 L N 3.984 125.240 121.223 0.056 0.000 2.395 145 L HA 0.565 4.904 4.340 -0.001 0.000 0.269 145 L C -1.105 175.821 176.870 0.095 0.000 1.133 145 L CA -0.533 54.353 54.840 0.076 0.000 0.812 145 L CB 0.896 43.001 42.059 0.077 0.000 1.125 145 L HN 0.640 nan 8.230 nan 0.000 0.452 146 L N 4.482 125.796 121.223 0.151 0.000 2.563 146 L HA 0.411 4.750 4.340 -0.001 0.000 0.259 146 L C -0.244 176.815 176.870 0.316 0.000 1.034 146 L CA 0.048 54.939 54.840 0.086 0.000 0.899 146 L CB 1.384 43.490 42.059 0.078 0.000 1.159 146 L HN 0.674 nan 8.230 nan 0.000 0.456 147 E N 1.191 121.631 120.200 0.401 0.000 2.504 147 E HA 0.366 4.716 4.350 -0.001 0.000 0.253 147 E C -0.334 176.468 176.600 0.337 0.000 1.151 147 E CA -1.084 55.518 56.400 0.337 0.000 0.972 147 E CB 1.108 30.957 29.700 0.247 0.000 1.247 147 E HN 0.220 nan 8.360 nan 0.000 0.519 148 K N 0.400 120.934 120.400 0.223 0.000 2.504 148 K HA 0.150 4.470 4.320 -0.001 0.000 0.278 148 K C -0.353 176.288 176.600 0.069 0.000 1.025 148 K CA 0.891 57.263 56.287 0.143 0.000 1.093 148 K CB -0.144 32.410 32.500 0.090 0.000 0.873 148 K HN 0.662 nan 8.250 nan 0.000 0.483 149 G N 3.151 111.955 108.800 0.007 0.000 2.326 149 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.478 149 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.478 149 G C -1.672 173.093 174.900 -0.225 0.000 1.551 149 G CA -1.058 43.950 45.100 -0.154 0.000 0.946 149 G HN 0.564 nan 8.290 nan 0.000 0.671 150 D N -0.284 119.959 120.400 -0.262 0.000 2.304 150 D HA 0.574 5.213 4.640 -0.001 0.000 0.247 150 D C -0.548 175.652 176.300 -0.168 0.000 1.089 150 D CA 0.621 54.449 54.000 -0.287 0.000 0.910 150 D CB 0.531 41.055 40.800 -0.459 0.000 1.199 150 D HN 0.310 nan 8.370 nan 0.000 0.426 151 Y N 1.111 121.519 120.300 0.180 0.000 2.376 151 Y HA 0.209 4.758 4.550 -0.001 0.000 0.326 151 Y C 1.077 177.195 175.900 0.363 0.000 0.970 151 Y CA -0.656 57.584 58.100 0.233 0.000 1.248 151 Y CB 1.402 39.919 38.460 0.096 0.000 1.117 151 Y HN 0.279 nan 8.280 nan 0.000 0.476 152 K N 0.170 120.772 120.400 0.335 0.000 2.103 152 K HA 0.015 4.335 4.320 -0.001 0.000 0.204 152 K C 0.167 176.703 176.600 -0.106 0.000 1.052 152 K CA 1.048 57.269 56.287 -0.110 0.000 0.945 152 K CB 0.672 33.003 32.500 -0.282 0.000 0.722 152 K HN 0.425 nan 8.250 nan 0.000 0.443 153 D N -1.064 119.376 120.400 0.066 0.000 2.570 153 D HA 0.186 4.825 4.640 -0.001 0.000 0.244 153 D C 0.107 176.581 176.300 0.290 0.000 1.178 153 D CA -0.460 53.593 54.000 0.088 0.000 0.881 153 D CB 2.267 43.096 40.800 0.049 0.000 1.453 153 D HN -0.069 nan 8.370 nan 0.000 0.447 154 S N 0.234 116.123 115.700 0.315 0.000 2.387 154 S HA -0.140 4.329 4.470 -0.001 0.000 0.230 154 S C 1.929 176.605 174.600 0.127 0.000 1.035 154 S CA 1.351 59.726 58.200 0.292 0.000 1.014 154 S CB -0.424 62.812 63.200 0.061 0.000 0.836 154 S HN 0.703 nan 8.310 nan 0.000 0.466 155 G N 2.387 111.253 108.800 0.110 0.000 2.562 155 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.223 155 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.223 155 G C 0.777 175.739 174.900 0.104 0.000 1.102 155 G CA 1.658 46.804 45.100 0.076 0.000 0.742 155 G HN 0.771 nan 8.290 nan 0.000 0.587 156 D N -2.027 118.483 120.400 0.183 0.000 2.540 156 D HA 0.171 4.811 4.640 -0.001 0.000 0.229 156 D C 0.728 177.269 176.300 0.402 0.000 1.250 156 D CA -0.725 53.413 54.000 0.229 0.000 0.817 156 D CB -0.294 40.628 40.800 0.203 0.000 1.060 156 D HN 0.398 nan 8.370 nan 0.000 0.508 157 F N 0.161 120.175 119.950 0.108 0.000 2.811 157 F HA 0.528 5.054 4.527 -0.000 0.000 0.342 157 F C 1.102 176.786 175.800 -0.193 0.000 1.203 157 F CA -0.355 57.638 58.000 -0.011 0.000 1.173 157 F CB 0.589 39.517 39.000 -0.119 0.000 1.094 157 F HN 0.010 nan 8.300 nan 0.000 0.510 158 G N 1.869 110.480 108.800 -0.315 0.000 2.379 158 G HA2 0.003 3.963 3.960 -0.001 0.000 0.297 158 G HA3 0.003 3.963 3.960 -0.001 0.000 0.297 158 G C 0.212 174.932 174.900 -0.301 0.000 1.004 158 G CA 0.435 45.398 45.100 -0.230 0.000 0.921 158 G HN 1.184 nan 8.290 nan 0.000 0.511 159 A N -0.976 121.502 122.820 -0.570 0.000 2.330 159 A HA 0.953 5.273 4.320 -0.001 0.000 0.329 159 A C -1.025 176.508 177.584 -0.086 0.000 1.135 159 A CA -1.023 50.801 52.037 -0.356 0.000 0.817 159 A CB 1.590 20.079 19.000 -0.852 0.000 1.269 159 A HN 0.105 nan 8.150 nan 0.000 0.469 160 P HA 0.133 nan 4.420 nan 0.000 0.199 160 P C -0.389 176.934 177.300 0.038 0.000 1.201 160 P CA 0.474 63.591 63.100 0.027 0.000 0.880 160 P CB -0.004 31.720 31.700 0.041 0.000 0.714 161 Q N 0.645 120.482 119.800 0.062 0.000 2.288 161 Q HA 0.202 4.542 4.340 -0.001 0.000 0.258 161 Q C -2.138 173.918 176.000 0.093 0.000 0.957 161 Q CA -1.561 54.288 55.803 0.076 0.000 0.919 161 Q CB -0.124 28.667 28.738 0.088 0.000 1.185 161 Q HN 0.103 nan 8.270 nan 0.000 0.408 162 P HA -0.095 nan 4.420 nan 0.000 0.238 162 P C -0.894 176.504 177.300 0.163 0.000 1.679 162 P CA 0.582 63.770 63.100 0.147 0.000 1.080 162 P CB 0.080 31.860 31.700 0.133 0.000 1.961 163 Q N 1.536 121.432 119.800 0.159 0.000 2.644 163 Q HA 0.254 4.594 4.340 -0.001 0.000 0.245 163 Q C -0.970 175.104 176.000 0.124 0.000 1.064 163 Q CA -0.426 55.467 55.803 0.150 0.000 0.860 163 Q CB 1.402 30.228 28.738 0.146 0.000 1.145 163 Q HN 0.032 nan 8.270 nan 0.000 0.515 164 V N 3.523 123.485 119.914 0.080 0.000 2.313 164 V HA 0.161 4.280 4.120 -0.001 0.000 0.278 164 V C 0.980 176.805 176.094 -0.448 0.000 1.017 164 V CA -0.239 62.007 62.300 -0.090 0.000 0.823 164 V CB 1.568 33.389 31.823 -0.005 0.000 1.010 164 V HN 0.604 nan 8.190 nan 0.000 0.443 165 Q N 2.109 121.713 119.800 -0.327 0.000 2.212 165 Q HA 0.067 4.406 4.340 -0.001 0.000 0.199 165 Q C 0.897 176.572 176.000 -0.542 0.000 0.950 165 Q CA 0.879 56.497 55.803 -0.307 0.000 0.863 165 Q CB 0.663 29.379 28.738 -0.036 0.000 0.944 165 Q HN 0.808 nan 8.270 nan 0.000 0.465 166 S N -0.972 114.462 115.700 -0.443 0.000 2.599 166 S HA 0.668 5.138 4.470 -0.001 0.000 0.294 166 S C -0.715 173.951 174.600 0.111 0.000 1.094 166 S CA -0.832 57.282 58.200 -0.142 0.000 0.931 166 S CB 2.482 65.588 63.200 -0.157 0.000 1.093 166 S HN -0.048 nan 8.310 nan 0.000 0.488 167 V N 1.140 121.314 119.914 0.432 0.000 2.789 167 V HA 0.736 4.856 4.120 -0.001 0.000 0.311 167 V C -0.759 175.694 176.094 0.598 0.000 1.073 167 V CA -0.697 61.925 62.300 0.536 0.000 0.921 167 V CB 2.072 34.202 31.823 0.512 0.000 1.009 167 V HN 0.978 nan 8.190 nan 0.000 0.426 168 R N 3.099 123.932 120.500 0.555 0.000 2.604 168 R HA 0.525 4.865 4.340 -0.001 0.000 0.281 168 R C -1.080 175.366 176.300 0.243 0.000 1.020 168 R CA -0.847 55.449 56.100 0.326 0.000 0.899 168 R CB 2.238 32.641 30.300 0.172 0.000 1.205 168 R HN 0.760 nan 8.270 nan 0.000 0.450 169 R N 4.757 125.223 120.500 -0.057 0.000 2.294 169 R HA 0.349 4.689 4.340 -0.001 0.000 0.319 169 R C -0.061 176.023 176.300 -0.361 0.000 0.984 169 R CA -0.537 55.240 56.100 -0.539 0.000 0.861 169 R CB 0.802 30.336 30.300 -1.278 0.000 1.104 169 R HN 0.488 nan 8.270 nan 0.000 0.451 170 I N 4.706 125.088 120.570 -0.314 0.000 2.588 170 I HA 0.007 4.176 4.170 -0.001 0.000 0.283 170 I C 1.214 177.191 176.117 -0.234 0.000 1.119 170 I CA 0.550 61.739 61.300 -0.184 0.000 1.419 170 I CB 1.313 39.254 38.000 -0.098 0.000 1.394 170 I HN 0.830 nan 8.210 nan 0.000 0.562 171 R N 2.650 123.044 120.500 -0.177 0.000 2.394 171 R HA 0.098 4.437 4.340 -0.001 0.000 0.220 171 R C -0.916 175.309 176.300 -0.126 0.000 0.887 171 R CA 0.051 56.036 56.100 -0.192 0.000 1.034 171 R CB 0.577 30.772 30.300 -0.175 0.000 1.179 171 R HN 0.820 nan 8.270 nan 0.000 0.561 172 D N -0.744 119.602 120.400 -0.090 0.000 2.857 172 D HA 0.250 4.889 4.640 -0.001 0.000 0.227 172 D C -0.819 175.457 176.300 -0.039 0.000 1.192 172 D CA -0.646 53.315 54.000 -0.065 0.000 0.857 172 D CB 1.806 42.575 40.800 -0.052 0.000 1.645 172 D HN -0.148 nan 8.370 nan 0.000 0.482 173 M N 0.872 120.437 119.600 -0.059 0.000 2.679 173 M HA 0.400 4.879 4.480 -0.001 0.000 0.287 173 M C -0.897 175.385 176.300 -0.031 0.000 1.202 173 M CA -0.207 55.055 55.300 -0.062 0.000 0.911 173 M CB 1.472 33.912 32.600 -0.267 0.000 1.556 173 M HN 0.587 nan 8.290 nan 0.000 0.511 174 Q N 1.585 121.396 119.800 0.017 0.000 2.171 174 Q HA 0.153 4.492 4.340 -0.001 0.000 0.230 174 Q C -1.969 174.137 176.000 0.176 0.000 0.748 174 Q CA -0.435 55.403 55.803 0.058 0.000 1.003 174 Q CB 0.163 28.939 28.738 0.063 0.000 1.351 174 Q HN 0.885 nan 8.270 nan 0.000 0.368 371 R N 0.000 120.635 120.500 0.225 0.000 2.786 371 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 371 R CA 0.000 56.229 56.100 0.215 0.000 0.921 371 R CB 0.000 30.386 30.300 0.144 0.000 0.687 371 R HN 0.000 nan 8.270 nan 0.000 0.535