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 3idq_1_A DATA FIRST_RESID 8 DATA SEQUENCE NLHSLITSTT HKWIFVGGKG GVGKTTSSCS IAIQMALSQP NKQFLLISTD DATA SEQUENCE PAHNLSDAFG EKFGKDARKV TGMNNLSCME IDXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXD EALSFMEVMK HIKRQEQGEG DATA SEQUENCE ETFDTVIFDT APTGHTLRFL QLPNTLSKLL EKFXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXN ELKANVETIR QQFTDPDLTT FVCVCISEFL SLYETERLIQ DATA SEQUENCE ELISYDMDVN SIIVNQLLFA XXXXXXNCKR CQARWKMQKK YLDQIDELYE DATA SEQUENCE DFHVVKMPLX XXEIRGLNNL TKFSQFLNKE YNPITDGKVI YELEDKEGLX DATA SEQUENCE XXXXXXXHHH HH 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.672 175.510 0.271 0.000 1.280 8 N CA 0.000 53.214 53.050 0.273 0.000 0.885 8 N CB 0.000 38.615 38.487 0.213 0.000 1.341 9 L N 0.964 122.253 121.223 0.110 0.000 2.978 9 L HA 0.240 4.581 4.340 0.001 0.000 0.239 9 L C 1.299 178.185 176.870 0.027 0.000 1.293 9 L CA -0.399 54.430 54.840 -0.018 0.000 1.085 9 L CB -0.626 41.390 42.059 -0.071 0.000 1.432 9 L HN 0.614 nan 8.230 nan 0.000 0.512 10 H N 0.000 119.088 119.070 0.029 0.000 2.546 10 H HA -0.057 4.500 4.556 0.001 0.000 0.277 10 H C 2.103 177.452 175.328 0.035 0.000 1.004 10 H CA 1.213 57.280 56.048 0.031 0.000 1.231 10 H CB 0.621 30.415 29.762 0.053 0.000 1.382 10 H HN 0.391 nan 8.280 nan 0.000 0.580 11 S N -0.554 115.271 115.700 0.208 0.000 2.428 11 S HA 0.004 4.475 4.470 0.001 0.000 0.230 11 S C 2.111 176.770 174.600 0.099 0.000 1.014 11 S CA 0.497 58.797 58.200 0.166 0.000 0.957 11 S CB 0.035 63.316 63.200 0.136 0.000 0.784 11 S HN 0.444 nan 8.310 nan 0.000 0.499 12 L N -0.087 121.138 121.223 0.003 0.000 2.316 12 L HA 0.209 4.549 4.340 0.001 0.000 0.207 12 L C 2.077 178.905 176.870 -0.072 0.000 1.070 12 L CA 0.210 55.028 54.840 -0.038 0.000 0.820 12 L CB -0.416 41.566 42.059 -0.128 0.000 0.992 12 L HN 0.253 nan 8.230 nan 0.000 0.466 13 I N 0.297 120.793 120.570 -0.122 0.000 2.367 13 I HA -0.345 3.826 4.170 0.001 0.000 0.256 13 I C 2.457 178.479 176.117 -0.159 0.000 1.132 13 I CA 1.806 62.984 61.300 -0.203 0.000 1.397 13 I CB -0.491 37.323 38.000 -0.309 0.000 1.074 13 I HN 0.188 nan 8.210 nan 0.000 0.435 14 T N -2.188 112.332 114.554 -0.056 0.000 3.038 14 T HA 0.080 4.430 4.350 0.001 0.000 0.244 14 T C 0.972 175.737 174.700 0.109 0.000 1.016 14 T CA 0.403 62.532 62.100 0.048 0.000 1.098 14 T CB -0.087 68.888 68.868 0.177 0.000 0.954 14 T HN 0.224 nan 8.240 nan 0.000 0.469 15 S N 2.337 118.118 115.700 0.135 0.000 3.184 15 S HA -0.058 4.413 4.470 0.001 0.000 0.376 15 S C 1.504 176.214 174.600 0.184 0.000 1.163 15 S CA 0.782 59.096 58.200 0.190 0.000 1.314 15 S CB -0.073 63.334 63.200 0.344 0.000 0.962 15 S HN 0.580 nan 8.310 nan 0.000 0.543 16 T N 2.835 117.465 114.554 0.127 0.000 3.007 16 T HA -0.091 4.259 4.350 0.001 0.000 0.270 16 T C 1.707 176.448 174.700 0.070 0.000 1.107 16 T CA 1.709 63.871 62.100 0.103 0.000 1.118 16 T CB -0.408 68.496 68.868 0.060 0.000 0.889 16 T HN 0.792 nan 8.240 nan 0.000 0.506 17 T N -1.402 113.176 114.554 0.039 0.000 3.086 17 T HA 0.223 4.574 4.350 0.001 0.000 0.250 17 T C 0.202 174.832 174.700 -0.117 0.000 1.074 17 T CA -0.397 61.667 62.100 -0.060 0.000 0.988 17 T CB -0.440 68.352 68.868 -0.127 0.000 0.988 17 T HN 0.527 nan 8.240 nan 0.000 0.530 18 H N 0.880 119.991 119.070 0.068 0.000 2.517 18 H HA 0.472 5.029 4.556 0.001 0.000 0.317 18 H C 1.028 176.372 175.328 0.027 0.000 1.080 18 H CA -0.707 55.390 56.048 0.081 0.000 1.301 18 H CB 1.507 31.336 29.762 0.111 0.000 1.425 18 H HN -0.131 nan 8.280 nan 0.000 0.471 19 K N 2.621 123.070 120.400 0.081 0.000 2.323 19 K HA 0.049 4.370 4.320 0.001 0.000 0.197 19 K C -0.674 175.681 176.600 -0.408 0.000 1.043 19 K CA 0.428 56.580 56.287 -0.224 0.000 0.997 19 K CB 0.552 32.841 32.500 -0.352 0.000 0.807 19 K HN 0.598 nan 8.250 nan 0.000 0.497 20 W N 0.539 122.006 121.300 0.278 0.000 2.957 20 W HA 0.472 5.133 4.660 0.003 0.000 0.336 20 W C -0.657 175.968 176.519 0.178 0.000 1.087 20 W CA -0.656 56.839 57.345 0.250 0.000 1.235 20 W CB 1.355 31.085 29.460 0.450 0.000 1.399 20 W HN -0.285 nan 8.180 nan 0.000 0.480 21 I N 4.013 124.779 120.570 0.326 0.000 2.531 21 I HA 0.244 4.414 4.170 0.001 0.000 0.283 21 I C -1.175 174.932 176.117 -0.016 0.000 1.083 21 I CA -0.725 60.651 61.300 0.128 0.000 1.071 21 I CB 0.965 38.971 38.000 0.010 0.000 1.210 21 I HN 0.209 nan 8.210 nan 0.000 0.450 22 F N 5.479 125.378 119.950 -0.085 0.000 2.411 22 F HA 0.331 4.859 4.527 0.001 0.000 0.355 22 F C 0.459 175.885 175.800 -0.624 0.000 1.117 22 F CA -0.689 57.115 58.000 -0.326 0.000 1.139 22 F CB 1.490 40.198 39.000 -0.486 0.000 1.120 22 F HN 0.062 nan 8.300 nan 0.000 0.493 23 V N 3.998 123.755 119.914 -0.261 0.000 2.288 23 V HA 0.416 4.537 4.120 0.001 0.000 0.266 23 V C 0.474 176.415 176.094 -0.255 0.000 1.048 23 V CA -0.610 61.508 62.300 -0.304 0.000 0.842 23 V CB 0.688 32.438 31.823 -0.121 0.000 1.064 23 V HN 0.867 nan 8.190 nan 0.000 0.472 24 G N 2.610 111.146 108.800 -0.439 0.000 2.322 24 G HA2 0.562 4.523 3.960 0.001 0.000 0.309 24 G HA3 0.562 4.523 3.960 0.001 0.000 0.309 24 G C 0.398 175.370 174.900 0.119 0.000 1.121 24 G CA -0.019 45.123 45.100 0.070 0.000 0.886 24 G HN 0.954 nan 8.290 nan 0.000 0.447 25 G N 1.999 110.841 108.800 0.071 0.000 5.602 25 G HA2 0.186 4.146 3.960 0.001 0.000 0.197 25 G HA3 0.186 4.146 3.960 0.001 0.000 0.197 25 G C 0.145 175.058 174.900 0.022 0.000 0.705 25 G CA -0.794 44.331 45.100 0.041 0.000 0.662 25 G HN 0.772 nan 8.290 nan 0.000 0.365 26 K N 0.543 120.955 120.400 0.020 0.000 2.401 26 K HA 0.271 4.592 4.320 0.001 0.000 0.267 26 K C 1.153 177.754 176.600 0.001 0.000 1.140 26 K CA 0.963 57.253 56.287 0.005 0.000 1.199 26 K CB 0.113 32.609 32.500 -0.006 0.000 0.822 26 K HN 0.702 nan 8.250 nan 0.000 0.488 27 G N 1.418 110.218 108.800 -0.000 0.000 4.106 27 G HA2 0.103 4.064 3.960 0.001 0.000 0.220 27 G HA3 0.103 4.064 3.960 0.001 0.000 0.220 27 G C 0.715 175.611 174.900 -0.006 0.000 0.853 27 G CA 0.034 45.131 45.100 -0.004 0.000 0.920 27 G HN 1.097 nan 8.290 nan 0.000 0.715 28 G N 0.003 108.800 108.800 -0.005 0.000 2.166 28 G HA2 -0.121 3.840 3.960 0.001 0.000 0.260 28 G HA3 -0.121 3.840 3.960 0.001 0.000 0.260 28 G C 1.070 175.961 174.900 -0.015 0.000 0.986 28 G CA 1.095 46.189 45.100 -0.009 0.000 0.683 28 G HN 1.960 nan 8.290 nan 0.000 0.527 29 V N -1.679 118.228 119.914 -0.012 0.000 2.428 29 V HA 0.456 4.577 4.120 0.001 0.000 0.297 29 V C 1.948 178.035 176.094 -0.012 0.000 1.731 29 V CA 0.283 62.574 62.300 -0.015 0.000 1.687 29 V CB -1.152 30.665 31.823 -0.010 0.000 1.394 29 V HN 2.058 nan 8.190 nan 0.000 0.474 30 G N 0.862 109.648 108.800 -0.022 0.000 2.269 30 G HA2 -0.399 3.562 3.960 0.001 0.000 0.277 30 G HA3 -0.399 3.562 3.960 0.001 0.000 0.277 30 G C 1.117 176.017 174.900 0.000 0.000 1.008 30 G CA 0.910 45.996 45.100 -0.023 0.000 0.774 30 G HN 0.665 nan 8.290 nan 0.000 0.511 31 K N -0.302 120.099 120.400 0.002 0.000 2.044 31 K HA -0.194 4.126 4.320 0.001 0.000 0.210 31 K C 2.580 179.185 176.600 0.008 0.000 1.049 31 K CA 2.298 58.589 56.287 0.008 0.000 0.927 31 K CB -0.574 31.932 32.500 0.010 0.000 0.713 31 K HN 0.440 nan 8.250 nan 0.000 0.443 32 T N -0.165 114.394 114.554 0.008 0.000 2.737 32 T HA -0.132 4.218 4.350 0.001 0.000 0.269 32 T C 1.681 176.370 174.700 -0.018 0.000 1.040 32 T CA 2.285 64.391 62.100 0.010 0.000 1.142 32 T CB -0.260 68.614 68.868 0.010 0.000 0.861 32 T HN 0.350 nan 8.240 nan 0.000 0.456 33 T N 1.090 115.629 114.554 -0.023 0.000 2.951 33 T HA 0.005 4.356 4.350 0.001 0.000 0.268 33 T C 2.304 177.019 174.700 0.024 0.000 1.073 33 T CA 1.234 63.318 62.100 -0.027 0.000 1.134 33 T CB -0.292 68.561 68.868 -0.025 0.000 0.884 33 T HN 0.450 nan 8.240 nan 0.000 0.479 34 S N 1.797 117.517 115.700 0.032 0.000 2.343 34 S HA -0.108 4.363 4.470 0.001 0.000 0.219 34 S C 2.467 177.066 174.600 -0.002 0.000 1.033 34 S CA 1.220 59.435 58.200 0.026 0.000 1.014 34 S CB -0.634 62.572 63.200 0.011 0.000 0.915 34 S HN 0.429 nan 8.310 nan 0.000 0.435 35 S N 1.187 116.884 115.700 -0.005 0.000 2.381 35 S HA -0.222 4.249 4.470 0.001 0.000 0.230 35 S C 2.202 176.809 174.600 0.012 0.000 1.052 35 S CA 1.493 59.694 58.200 0.001 0.000 1.068 35 S CB -0.918 62.299 63.200 0.028 0.000 0.918 35 S HN 0.607 nan 8.310 nan 0.000 0.448 36 C N 1.088 120.384 119.300 -0.007 0.000 2.396 36 C HA -0.090 4.371 4.460 0.001 0.000 0.281 36 C C 3.079 178.076 174.990 0.011 0.000 1.208 36 C CA 1.107 60.107 59.018 -0.030 0.000 1.754 36 C CB -1.569 26.010 27.740 -0.268 0.000 2.044 36 C HN 0.564 nan 8.230 nan 0.000 0.449 37 S N 0.954 116.651 115.700 -0.005 0.000 2.407 37 S HA -0.211 4.260 4.470 0.001 0.000 0.235 37 S C 1.616 176.196 174.600 -0.033 0.000 1.036 37 S CA 1.970 60.173 58.200 0.005 0.000 1.013 37 S CB -0.729 62.486 63.200 0.026 0.000 0.820 37 S HN 0.742 nan 8.310 nan 0.000 0.476 38 I N -0.050 120.491 120.570 -0.049 0.000 2.202 38 I HA -0.062 4.108 4.170 0.001 0.000 0.242 38 I C 2.356 178.385 176.117 -0.148 0.000 1.091 38 I CA 1.443 62.683 61.300 -0.099 0.000 1.368 38 I CB -0.727 37.213 38.000 -0.099 0.000 1.058 38 I HN 0.204 nan 8.210 nan 0.000 0.410 39 A N 2.261 125.021 122.820 -0.100 0.000 1.858 39 A HA -0.106 4.215 4.320 0.001 0.000 0.216 39 A C 2.301 179.833 177.584 -0.085 0.000 1.190 39 A CA 2.207 54.169 52.037 -0.126 0.000 0.617 39 A CB -1.175 17.828 19.000 0.004 0.000 0.827 39 A HN 0.613 nan 8.150 nan 0.000 0.443 40 I N -0.831 119.765 120.570 0.045 0.000 2.248 40 I HA -0.303 3.868 4.170 0.001 0.000 0.248 40 I C 2.663 178.771 176.117 -0.016 0.000 1.107 40 I CA 1.925 63.271 61.300 0.076 0.000 1.373 40 I CB -0.376 37.706 38.000 0.135 0.000 1.055 40 I HN 0.366 nan 8.210 nan 0.000 0.418 41 Q N 0.599 120.355 119.800 -0.072 0.000 2.163 41 Q HA -0.037 4.304 4.340 0.001 0.000 0.198 41 Q C 2.187 178.088 176.000 -0.164 0.000 0.954 41 Q CA 1.282 57.022 55.803 -0.105 0.000 0.851 41 Q CB -0.054 28.617 28.738 -0.111 0.000 0.928 41 Q HN 0.421 nan 8.270 nan 0.000 0.459 42 M N -0.814 118.621 119.600 -0.274 0.000 2.066 42 M HA -0.128 4.353 4.480 0.001 0.000 0.259 42 M C 1.946 178.030 176.300 -0.359 0.000 1.074 42 M CA 1.846 56.877 55.300 -0.447 0.000 1.114 42 M CB -0.281 31.822 32.600 -0.829 0.000 1.306 42 M HN 0.308 nan 8.290 nan 0.000 0.411 43 A N -0.199 122.407 122.820 -0.356 0.000 1.978 43 A HA -0.188 4.133 4.320 0.001 0.000 0.220 43 A C 1.947 179.607 177.584 0.127 0.000 1.170 43 A CA 1.415 53.586 52.037 0.225 0.000 0.636 43 A CB -0.849 18.316 19.000 0.274 0.000 0.810 43 A HN 0.533 nan 8.150 nan 0.000 0.448 44 L N -0.989 120.245 121.223 0.019 0.000 2.156 44 L HA 0.014 4.355 4.340 0.001 0.000 0.208 44 L C 2.521 179.396 176.870 0.009 0.000 1.095 44 L CA 2.140 56.989 54.840 0.015 0.000 0.770 44 L CB -0.378 41.676 42.059 -0.008 0.000 0.914 44 L HN 0.268 nan 8.230 nan 0.000 0.439 45 S N -1.159 114.531 115.700 -0.016 0.000 2.356 45 S HA 0.016 4.486 4.470 0.001 0.000 0.219 45 S C 0.863 175.484 174.600 0.036 0.000 1.036 45 S CA 0.311 58.498 58.200 -0.021 0.000 0.965 45 S CB -0.072 63.070 63.200 -0.097 0.000 0.864 45 S HN 0.465 nan 8.310 nan 0.000 0.471 46 Q N 1.630 121.491 119.800 0.101 0.000 2.641 46 Q HA 0.129 4.470 4.340 0.001 0.000 0.225 46 Q C -1.894 174.197 176.000 0.152 0.000 1.309 46 Q CA -1.515 54.389 55.803 0.169 0.000 0.935 46 Q CB 0.498 29.448 28.738 0.353 0.000 1.557 46 Q HN 0.266 nan 8.270 nan 0.000 0.563 47 P HA -0.259 nan 4.420 nan 0.000 0.219 47 P C 0.193 177.525 177.300 0.054 0.000 1.158 47 P CA 1.816 64.950 63.100 0.057 0.000 0.895 47 P CB 0.201 31.920 31.700 0.032 0.000 0.792 48 N N -2.075 116.642 118.700 0.028 0.000 2.262 48 N HA 0.688 5.429 4.740 0.001 0.000 0.295 48 N C -0.319 175.148 175.510 -0.072 0.000 1.161 48 N CA -0.529 52.515 53.050 -0.010 0.000 0.767 48 N CB 1.068 39.544 38.487 -0.018 0.000 1.499 48 N HN -0.230 nan 8.380 nan 0.000 0.476 49 K N 0.687 120.993 120.400 -0.157 0.000 1.795 49 K HA -0.042 4.279 4.320 0.001 0.000 0.266 49 K C -0.614 175.652 176.600 -0.557 0.000 1.198 49 K CA -0.159 55.944 56.287 -0.307 0.000 0.384 49 K CB -1.447 30.858 32.500 -0.326 0.000 2.913 49 K HN 0.946 nan 8.250 nan 0.000 0.591 50 Q N 0.993 120.620 119.800 -0.288 0.000 3.042 50 Q HA -0.056 4.284 4.340 0.001 0.000 0.358 50 Q C -0.305 175.505 176.000 -0.317 0.000 1.064 50 Q CA 0.915 56.582 55.803 -0.226 0.000 1.188 50 Q CB -0.502 28.163 28.738 -0.122 0.000 0.967 50 Q HN 0.235 nan 8.270 nan 0.000 0.414 51 F N 2.522 122.445 119.950 -0.044 0.000 2.370 51 F HA 0.556 5.083 4.527 0.001 0.000 0.319 51 F C 0.319 176.065 175.800 -0.090 0.000 1.129 51 F CA -1.127 56.841 58.000 -0.053 0.000 1.109 51 F CB 0.720 39.694 39.000 -0.043 0.000 1.262 51 F HN 0.363 nan 8.300 nan 0.000 0.534 52 L N 2.845 124.119 121.223 0.086 0.000 2.439 52 L HA 0.426 4.767 4.340 0.001 0.000 0.270 52 L C -1.143 175.706 176.870 -0.034 0.000 0.972 52 L CA -0.447 54.371 54.840 -0.037 0.000 0.836 52 L CB 2.121 44.122 42.059 -0.096 0.000 1.255 52 L HN 0.561 nan 8.230 nan 0.000 0.404 53 L N 5.702 126.884 121.223 -0.069 0.000 2.264 53 L HA 0.576 4.917 4.340 0.001 0.000 0.287 53 L C -0.193 176.643 176.870 -0.057 0.000 1.039 53 L CA -0.520 54.301 54.840 -0.031 0.000 0.829 53 L CB 0.910 42.987 42.059 0.031 0.000 1.211 53 L HN 0.618 nan 8.230 nan 0.000 0.427 54 I N 2.246 122.760 120.570 -0.093 0.000 2.793 54 I HA 0.690 4.860 4.170 0.001 0.000 0.313 54 I C -0.254 175.809 176.117 -0.091 0.000 0.998 54 I CA -0.386 60.829 61.300 -0.142 0.000 1.140 54 I CB 2.141 39.945 38.000 -0.325 0.000 1.327 54 I HN 0.579 nan 8.210 nan 0.000 0.491 55 S N 1.156 116.847 115.700 -0.014 0.000 2.775 55 S HA 0.272 4.743 4.470 0.001 0.000 0.277 55 S C 0.345 175.036 174.600 0.152 0.000 1.156 55 S CA -0.464 57.794 58.200 0.097 0.000 1.081 55 S CB 1.019 64.307 63.200 0.147 0.000 1.054 55 S HN 0.758 nan 8.310 nan 0.000 0.482 56 T N 0.211 114.895 114.554 0.217 0.000 2.996 56 T HA -0.102 4.249 4.350 0.001 0.000 0.271 56 T C 0.562 175.377 174.700 0.192 0.000 1.126 56 T CA 1.203 63.466 62.100 0.271 0.000 1.103 56 T CB -0.733 68.385 68.868 0.417 0.000 0.870 56 T HN 0.833 nan 8.240 nan 0.000 0.528 57 D N 2.654 123.145 120.400 0.152 0.000 2.854 57 D HA -0.043 4.597 4.640 0.001 0.000 0.243 57 D C -1.651 174.596 176.300 -0.088 0.000 1.243 57 D CA -1.510 52.528 54.000 0.064 0.000 0.883 57 D CB 0.774 41.624 40.800 0.083 0.000 1.145 57 D HN 0.108 nan 8.370 nan 0.000 0.555 58 P HA -0.072 nan 4.420 nan 0.000 0.222 58 P C 0.879 177.937 177.300 -0.403 0.000 1.147 58 P CA 1.243 64.175 63.100 -0.280 0.000 0.790 58 P CB 0.163 31.787 31.700 -0.127 0.000 0.780 59 A N -0.677 122.003 122.820 -0.232 0.000 1.898 59 A HA -0.166 4.155 4.320 0.001 0.000 0.216 59 A C 0.593 178.122 177.584 -0.092 0.000 1.181 59 A CA 1.352 53.306 52.037 -0.138 0.000 0.620 59 A CB -1.242 17.731 19.000 -0.046 0.000 0.819 59 A HN 0.216 nan 8.150 nan 0.000 0.442 60 H N -1.315 117.776 119.070 0.035 0.000 2.931 60 H HA -0.110 4.447 4.556 0.002 0.000 0.290 60 H C 0.887 176.232 175.328 0.028 0.000 1.264 60 H CA 0.709 56.781 56.048 0.039 0.000 1.140 60 H CB -2.154 27.626 29.762 0.030 0.000 1.343 60 H HN 0.682 nan 8.280 nan 0.000 0.403 61 N N 0.677 119.449 118.700 0.119 0.000 2.443 61 N HA -0.102 4.639 4.740 0.001 0.000 0.184 61 N C 2.062 177.613 175.510 0.069 0.000 1.037 61 N CA 1.042 54.130 53.050 0.063 0.000 0.896 61 N CB 0.118 38.623 38.487 0.030 0.000 0.959 61 N HN 0.389 nan 8.380 nan 0.000 0.442 62 L N 1.288 122.587 121.223 0.126 0.000 2.005 62 L HA -0.122 4.218 4.340 0.001 0.000 0.207 62 L C 2.425 179.420 176.870 0.208 0.000 1.072 62 L CA 2.039 56.978 54.840 0.165 0.000 0.744 62 L CB -1.246 40.953 42.059 0.234 0.000 0.895 62 L HN 0.130 nan 8.230 nan 0.000 0.433 63 S N -1.175 114.612 115.700 0.145 0.000 2.359 63 S HA -0.270 4.201 4.470 0.001 0.000 0.224 63 S C 1.947 176.503 174.600 -0.074 0.000 1.035 63 S CA 1.209 59.356 58.200 -0.089 0.000 1.018 63 S CB -1.165 61.903 63.200 -0.220 0.000 0.876 63 S HN 0.622 nan 8.310 nan 0.000 0.448 64 D N 2.214 122.602 120.400 -0.020 0.000 2.190 64 D HA -0.091 4.549 4.640 0.001 0.000 0.200 64 D C 2.002 178.290 176.300 -0.019 0.000 0.992 64 D CA 1.432 55.419 54.000 -0.022 0.000 0.854 64 D CB -0.490 40.308 40.800 -0.003 0.000 0.936 64 D HN 0.501 nan 8.370 nan 0.000 0.462 65 A N -0.477 122.337 122.820 -0.009 0.000 1.854 65 A HA -0.101 4.220 4.320 0.001 0.000 0.214 65 A C 2.075 179.598 177.584 -0.102 0.000 1.192 65 A CA 0.863 52.846 52.037 -0.090 0.000 0.611 65 A CB -0.990 17.914 19.000 -0.160 0.000 0.832 65 A HN 0.234 nan 8.150 nan 0.000 0.442 66 F N -0.570 119.418 119.950 0.064 0.000 2.558 66 F HA 0.278 4.805 4.527 0.001 0.000 0.298 66 F C 1.878 177.696 175.800 0.031 0.000 1.119 66 F CA 0.857 58.911 58.000 0.090 0.000 1.451 66 F CB 0.030 39.172 39.000 0.237 0.000 1.091 66 F HN 0.415 nan 8.300 nan 0.000 0.563 67 G N 0.719 109.590 108.800 0.119 0.000 2.140 67 G HA2 -0.212 3.749 3.960 0.001 0.000 0.211 67 G HA3 -0.212 3.749 3.960 0.001 0.000 0.211 67 G C -0.106 174.769 174.900 -0.042 0.000 1.013 67 G CA -0.153 44.965 45.100 0.030 0.000 0.705 67 G HN 0.376 nan 8.290 nan 0.000 0.508 68 E N -0.892 119.198 120.200 -0.183 0.000 2.413 68 E HA 0.486 4.836 4.350 0.001 0.000 0.277 68 E C -0.709 175.407 176.600 -0.806 0.000 0.958 68 E CA -1.023 55.135 56.400 -0.404 0.000 0.779 68 E CB 1.751 31.262 29.700 -0.315 0.000 1.278 68 E HN 0.082 nan 8.360 nan 0.000 0.456 69 K N 2.630 122.655 120.400 -0.625 0.000 2.263 69 K HA 0.364 4.685 4.320 0.001 0.000 0.272 69 K C -1.288 175.012 176.600 -0.499 0.000 1.033 69 K CA -0.189 55.790 56.287 -0.513 0.000 0.884 69 K CB 0.303 32.666 32.500 -0.229 0.000 1.107 69 K HN 0.253 nan 8.250 nan 0.000 0.460 70 F N 0.974 120.889 119.950 -0.059 0.000 2.629 70 F HA 0.720 5.248 4.527 0.001 0.000 0.386 70 F C 1.184 176.906 175.800 -0.130 0.000 1.135 70 F CA -0.543 57.410 58.000 -0.078 0.000 1.116 70 F CB 1.177 40.140 39.000 -0.063 0.000 1.426 70 F HN 0.662 nan 8.300 nan 0.000 0.501 71 G N -0.316 108.547 108.800 0.106 0.000 2.512 71 G HA2 0.165 4.126 3.960 0.001 0.000 0.186 71 G HA3 0.165 4.126 3.960 0.001 0.000 0.186 71 G C -0.554 174.350 174.900 0.007 0.000 1.189 71 G CA -0.833 44.255 45.100 -0.021 0.000 0.994 71 G HN 0.336 nan 8.290 nan 0.000 0.506 72 K N 0.604 121.018 120.400 0.023 0.000 2.643 72 K HA 0.161 4.481 4.320 0.001 0.000 0.193 72 K C -0.704 175.998 176.600 0.170 0.000 1.027 72 K CA 0.600 56.931 56.287 0.074 0.000 1.033 72 K CB -0.031 32.547 32.500 0.129 0.000 0.827 72 K HN 0.197 nan 8.250 nan 0.000 0.500 73 D N -0.513 119.936 120.400 0.083 0.000 2.819 73 D HA 0.296 4.937 4.640 0.001 0.000 0.232 73 D C -0.668 175.623 176.300 -0.015 0.000 1.160 73 D CA -0.468 53.559 54.000 0.046 0.000 0.858 73 D CB 1.615 42.433 40.800 0.029 0.000 1.610 73 D HN 0.043 nan 8.370 nan 0.000 0.481 74 A N 2.054 124.835 122.820 -0.065 0.000 2.346 74 A HA 0.697 5.017 4.320 0.001 0.000 0.255 74 A C 0.032 177.513 177.584 -0.172 0.000 1.113 74 A CA 0.079 52.022 52.037 -0.157 0.000 0.798 74 A CB 0.370 19.256 19.000 -0.190 0.000 1.073 74 A HN 0.590 nan 8.150 nan 0.000 0.502 75 R N -0.513 119.830 120.500 -0.262 0.000 2.605 75 R HA 0.031 4.371 4.340 0.001 0.000 0.255 75 R C -1.139 174.972 176.300 -0.314 0.000 0.889 75 R CA -0.170 55.797 56.100 -0.221 0.000 0.820 75 R CB 0.217 30.460 30.300 -0.095 0.000 1.456 75 R HN 0.973 nan 8.270 nan 0.000 0.325 76 K N 0.431 120.669 120.400 -0.271 0.000 2.440 76 K HA 0.217 4.538 4.320 0.001 0.000 0.270 76 K C 0.587 177.049 176.600 -0.229 0.000 0.980 76 K CA -0.516 55.602 56.287 -0.282 0.000 0.953 76 K CB 0.899 33.268 32.500 -0.220 0.000 0.925 76 K HN 0.099 nan 8.250 nan 0.000 0.497 77 V N 0.487 120.239 119.914 -0.271 0.000 3.036 77 V HA 0.168 4.289 4.120 0.001 0.000 0.308 77 V C 0.123 176.160 176.094 -0.096 0.000 1.070 77 V CA -0.378 61.812 62.300 -0.182 0.000 1.056 77 V CB 1.339 32.951 31.823 -0.351 0.000 1.084 77 V HN 0.968 nan 8.190 nan 0.000 0.471 78 T N 1.812 116.348 114.554 -0.030 0.000 2.961 78 T HA 0.569 4.919 4.350 0.001 0.000 0.270 78 T C 0.988 175.686 174.700 -0.003 0.000 0.926 78 T CA 0.282 62.376 62.100 -0.010 0.000 1.112 78 T CB -0.207 68.670 68.868 0.014 0.000 0.926 78 T HN 2.152 nan 8.240 nan 0.000 0.612 79 G N 3.082 111.874 108.800 -0.014 0.000 2.421 79 G HA2 -0.139 3.822 3.960 0.001 0.000 0.188 79 G HA3 -0.139 3.822 3.960 0.001 0.000 0.188 79 G C 0.157 175.050 174.900 -0.011 0.000 1.001 79 G CA -0.685 44.413 45.100 -0.002 0.000 0.693 79 G HN 0.585 nan 8.290 nan 0.000 0.479 80 M N 2.548 122.125 119.600 -0.038 0.000 2.111 80 M HA 0.357 4.837 4.480 0.001 0.000 0.351 80 M C 1.003 177.270 176.300 -0.054 0.000 1.214 80 M CA -0.621 54.649 55.300 -0.049 0.000 1.120 80 M CB 0.057 32.596 32.600 -0.102 0.000 1.443 80 M HN 0.175 nan 8.290 nan 0.000 0.429 81 N N 2.512 121.193 118.700 -0.031 0.000 2.573 81 N HA -0.068 4.672 4.740 0.001 0.000 0.187 81 N C 0.023 175.507 175.510 -0.044 0.000 1.107 81 N CA 0.530 53.559 53.050 -0.034 0.000 0.918 81 N CB 0.227 38.703 38.487 -0.019 0.000 0.966 81 N HN 0.627 nan 8.380 nan 0.000 0.448 82 N N 0.328 119.006 118.700 -0.038 0.000 2.639 82 N HA 0.107 4.847 4.740 0.001 0.000 0.265 82 N C -1.348 174.159 175.510 -0.005 0.000 1.689 82 N CA -0.349 52.681 53.050 -0.033 0.000 0.813 82 N CB -0.011 38.472 38.487 -0.006 0.000 1.353 82 N HN -0.056 nan 8.380 nan 0.000 0.510 83 L N 0.622 121.796 121.223 -0.081 0.000 2.949 83 L HA 0.378 4.719 4.340 0.001 0.000 0.258 83 L C -0.963 175.764 176.870 -0.238 0.000 0.941 83 L CA -0.176 54.605 54.840 -0.099 0.000 1.053 83 L CB 1.233 43.258 42.059 -0.057 0.000 1.550 83 L HN 0.366 nan 8.230 nan 0.000 0.493 84 S N 3.761 119.307 115.700 -0.256 0.000 2.730 84 S HA 0.946 5.416 4.470 0.001 0.000 0.284 84 S C -0.102 174.248 174.600 -0.416 0.000 1.153 84 S CA -0.304 57.678 58.200 -0.364 0.000 0.995 84 S CB 1.744 64.751 63.200 -0.321 0.000 1.058 84 S HN 0.832 nan 8.310 nan 0.000 0.552 85 C N 0.726 119.667 119.300 -0.599 0.000 3.154 85 C HA 0.911 5.372 4.460 0.001 0.000 0.312 85 C C -0.542 174.224 174.990 -0.374 0.000 1.349 85 C CA -0.727 57.959 59.018 -0.553 0.000 1.518 85 C CB 1.563 28.767 27.740 -0.894 0.000 1.934 85 C HN 1.068 nan 8.230 nan 0.000 0.462 86 M N 1.693 121.209 119.600 -0.140 0.000 2.660 86 M HA 0.434 4.914 4.480 0.001 0.000 0.281 86 M C -2.228 174.080 176.300 0.014 0.000 1.131 86 M CA -0.020 55.255 55.300 -0.041 0.000 0.858 86 M CB 1.875 34.433 32.600 -0.070 0.000 1.732 86 M HN 0.931 nan 8.290 nan 0.000 0.516 87 E N 3.886 124.090 120.200 0.007 0.000 2.433 87 E HA 0.760 5.110 4.350 0.001 0.000 0.278 87 E C -1.406 175.237 176.600 0.073 0.000 0.976 87 E CA -0.956 55.475 56.400 0.052 0.000 0.793 87 E CB 2.716 32.423 29.700 0.012 0.000 1.311 87 E HN 0.586 nan 8.360 nan 0.000 0.460 88 I N -0.296 120.445 120.570 0.285 0.000 3.560 88 I HA 0.207 4.378 4.170 0.001 0.000 0.308 88 I C -0.576 175.712 176.117 0.284 0.000 1.202 88 I CA -0.765 60.669 61.300 0.223 0.000 1.023 88 I CB 0.625 38.674 38.000 0.082 0.000 1.347 88 I HN 0.731 nan 8.210 nan 0.000 0.467 138 E N 0.360 120.649 120.200 0.148 0.000 2.077 138 E HA -0.114 4.236 4.350 0.001 0.000 0.193 138 E C 2.053 178.827 176.600 0.289 0.000 0.989 138 E CA 1.535 58.104 56.400 0.283 0.000 0.800 138 E CB -0.336 29.542 29.700 0.296 0.000 0.746 138 E HN 0.424 nan 8.360 nan 0.000 0.452 139 A N 1.422 124.334 122.820 0.153 0.000 1.892 139 A HA -0.231 4.089 4.320 0.001 0.000 0.218 139 A C 2.194 179.815 177.584 0.063 0.000 1.188 139 A CA 1.728 53.806 52.037 0.068 0.000 0.631 139 A CB -0.989 18.047 19.000 0.060 0.000 0.822 139 A HN 0.442 nan 8.150 nan 0.000 0.447 140 L N 0.140 121.409 121.223 0.076 0.000 1.976 140 L HA -0.235 4.105 4.340 0.001 0.000 0.223 140 L C 2.377 179.278 176.870 0.051 0.000 1.081 140 L CA 3.162 58.040 54.840 0.064 0.000 0.784 140 L CB -1.358 40.742 42.059 0.068 0.000 0.896 140 L HN 0.338 nan 8.230 nan 0.000 0.438 141 S N -1.231 114.529 115.700 0.100 0.000 2.380 141 S HA -0.304 4.167 4.470 0.001 0.000 0.229 141 S C 1.793 176.385 174.600 -0.014 0.000 1.050 141 S CA 1.856 60.143 58.200 0.145 0.000 1.100 141 S CB -0.857 62.579 63.200 0.393 0.000 0.984 141 S HN 0.576 nan 8.310 nan 0.000 0.434 142 F N 3.344 122.963 119.950 -0.552 0.000 1.983 142 F HA -0.142 4.386 4.527 0.002 0.000 0.295 142 F C 2.490 178.104 175.800 -0.310 0.000 1.197 142 F CA 2.518 60.005 58.000 -0.854 0.000 1.165 142 F CB -0.832 37.298 39.000 -1.449 0.000 0.970 142 F HN 0.342 nan 8.300 nan 0.000 0.488 143 M N 0.040 119.588 119.600 -0.087 0.000 2.151 143 M HA -0.302 4.179 4.480 0.001 0.000 0.256 143 M C 2.050 178.269 176.300 -0.136 0.000 1.072 143 M CA 2.693 57.933 55.300 -0.100 0.000 1.090 143 M CB -1.761 30.912 32.600 0.121 0.000 1.294 143 M HN 0.539 nan 8.290 nan 0.000 0.415 144 E N 0.744 120.912 120.200 -0.052 0.000 2.023 144 E HA -0.144 4.207 4.350 0.001 0.000 0.196 144 E C 1.988 178.582 176.600 -0.011 0.000 1.003 144 E CA 2.093 58.487 56.400 -0.009 0.000 0.809 144 E CB 0.024 29.739 29.700 0.024 0.000 0.755 144 E HN 0.509 nan 8.360 nan 0.000 0.449 145 V N 1.789 121.674 119.914 -0.049 0.000 3.041 145 V HA -0.187 3.934 4.120 0.001 0.000 0.260 145 V C 2.274 178.298 176.094 -0.117 0.000 1.105 145 V CA 1.395 63.665 62.300 -0.051 0.000 1.125 145 V CB -0.424 31.338 31.823 -0.102 0.000 0.730 145 V HN 0.433 nan 8.190 nan 0.000 0.479 146 M N 0.498 119.933 119.600 -0.275 0.000 2.099 146 M HA -0.168 4.312 4.480 0.001 0.000 0.262 146 M C 2.157 178.383 176.300 -0.123 0.000 1.067 146 M CA 1.941 57.007 55.300 -0.390 0.000 1.124 146 M CB -0.227 31.750 32.600 -1.039 0.000 1.353 146 M HN 0.216 nan 8.290 nan 0.000 0.410 147 K N -1.082 119.278 120.400 -0.067 0.000 2.432 147 K HA -0.171 4.149 4.320 0.001 0.000 0.196 147 K C 1.720 178.372 176.600 0.086 0.000 1.038 147 K CA 0.829 57.139 56.287 0.038 0.000 0.986 147 K CB -0.236 32.286 32.500 0.037 0.000 0.782 147 K HN 0.616 nan 8.250 nan 0.000 0.485 148 H N 1.139 120.189 119.070 -0.033 0.000 2.290 148 H HA -0.169 4.388 4.556 0.001 0.000 0.298 148 H C 1.991 177.316 175.328 -0.004 0.000 1.087 148 H CA 2.386 58.425 56.048 -0.015 0.000 1.291 148 H CB -0.127 29.622 29.762 -0.020 0.000 1.369 148 H HN 0.334 nan 8.280 nan 0.000 0.492 149 I N -0.796 120.009 120.570 0.392 0.000 2.353 149 I HA -0.100 4.071 4.170 0.001 0.000 0.248 149 I C 2.331 178.535 176.117 0.145 0.000 1.119 149 I CA 1.620 63.087 61.300 0.278 0.000 1.417 149 I CB -0.355 37.746 38.000 0.169 0.000 1.078 149 I HN 0.155 nan 8.210 nan 0.000 0.421 150 K N 1.881 122.370 120.400 0.148 0.000 1.965 150 K HA -0.136 4.185 4.320 0.001 0.000 0.214 150 K C 2.368 179.016 176.600 0.079 0.000 1.046 150 K CA 1.931 58.303 56.287 0.142 0.000 0.944 150 K CB -0.331 32.271 32.500 0.170 0.000 0.726 150 K HN 0.236 nan 8.250 nan 0.000 0.441 151 R N 0.466 120.997 120.500 0.051 0.000 2.152 151 R HA -0.149 4.192 4.340 0.001 0.000 0.232 151 R C 2.531 178.823 176.300 -0.013 0.000 1.117 151 R CA 1.527 57.637 56.100 0.016 0.000 0.981 151 R CB -0.291 30.012 30.300 0.005 0.000 0.870 151 R HN 0.547 nan 8.270 nan 0.000 0.451 152 Q N 0.835 120.610 119.800 -0.042 0.000 2.096 152 Q HA -0.200 4.141 4.340 0.001 0.000 0.204 152 Q C 1.174 177.170 176.000 -0.008 0.000 0.982 152 Q CA 1.450 57.200 55.803 -0.088 0.000 0.850 152 Q CB 0.197 28.832 28.738 -0.171 0.000 0.901 152 Q HN 0.164 nan 8.270 nan 0.000 0.422 153 E N 0.185 120.415 120.200 0.049 0.000 2.385 153 E HA -0.033 4.318 4.350 0.001 0.000 0.194 153 E C 1.816 178.487 176.600 0.118 0.000 1.013 153 E CA 0.334 56.815 56.400 0.136 0.000 0.866 153 E CB 0.143 29.965 29.700 0.203 0.000 0.832 153 E HN 0.466 nan 8.360 nan 0.000 0.500 154 Q N -0.531 119.295 119.800 0.043 0.000 2.124 154 Q HA -0.093 4.247 4.340 0.001 0.000 0.202 154 Q C 1.945 177.945 176.000 -0.000 0.000 0.977 154 Q CA 1.457 57.259 55.803 -0.002 0.000 0.850 154 Q CB -0.054 28.681 28.738 -0.006 0.000 0.901 154 Q HN 0.248 nan 8.270 nan 0.000 0.429 155 G N 0.415 109.224 108.800 0.015 0.000 2.441 155 G HA2 -0.161 3.799 3.960 0.001 0.000 0.212 155 G HA3 -0.161 3.799 3.960 0.001 0.000 0.212 155 G C 1.187 176.110 174.900 0.039 0.000 1.164 155 G CA -0.042 45.064 45.100 0.011 0.000 0.811 155 G HN 0.124 nan 8.290 nan 0.000 0.535 156 E N 0.570 120.813 120.200 0.071 0.000 2.393 156 E HA -0.014 4.337 4.350 0.001 0.000 0.201 156 E C 1.790 178.480 176.600 0.151 0.000 1.025 156 E CA 1.097 57.548 56.400 0.085 0.000 0.856 156 E CB 0.131 29.863 29.700 0.055 0.000 0.771 156 E HN 0.496 nan 8.360 nan 0.000 0.526 157 G N -0.601 108.314 108.800 0.192 0.000 4.386 157 G HA2 -0.019 3.941 3.960 0.001 0.000 0.183 157 G HA3 -0.019 3.941 3.960 0.001 0.000 0.183 157 G C -0.003 174.891 174.900 -0.010 0.000 1.226 157 G CA -0.011 45.183 45.100 0.157 0.000 0.926 157 G HN 0.267 nan 8.290 nan 0.000 0.306 158 E N -0.737 119.326 120.200 -0.229 0.000 2.343 158 E HA 0.503 4.853 4.350 0.001 0.000 0.257 158 E C -1.135 174.964 176.600 -0.836 0.000 1.079 158 E CA -0.746 55.362 56.400 -0.485 0.000 0.891 158 E CB 0.443 29.849 29.700 -0.490 0.000 1.732 158 E HN 0.082 nan 8.360 nan 0.000 0.465 159 T N 0.416 114.565 114.554 -0.675 0.000 2.855 159 T HA 0.342 4.692 4.350 0.001 0.000 0.314 159 T C -1.198 172.905 174.700 -0.995 0.000 1.077 159 T CA 0.519 62.271 62.100 -0.581 0.000 1.095 159 T CB -0.060 68.610 68.868 -0.330 0.000 0.987 159 T HN 0.184 nan 8.240 nan 0.000 0.546 160 F N 1.088 120.965 119.950 -0.121 0.000 2.588 160 F HA 0.313 4.841 4.527 0.001 0.000 0.314 160 F C 0.847 176.537 175.800 -0.182 0.000 1.134 160 F CA -1.179 56.733 58.000 -0.148 0.000 0.961 160 F CB 1.493 40.417 39.000 -0.127 0.000 1.239 160 F HN 0.446 nan 8.300 nan 0.000 0.448 161 D N 0.277 120.639 120.400 -0.065 0.000 2.104 161 D HA -0.072 4.569 4.640 0.001 0.000 0.194 161 D C 0.977 177.189 176.300 -0.146 0.000 0.994 161 D CA 1.779 55.675 54.000 -0.173 0.000 0.830 161 D CB 0.235 40.840 40.800 -0.325 0.000 0.959 161 D HN 0.482 nan 8.370 nan 0.000 0.452 162 T N -1.597 112.904 114.554 -0.088 0.000 2.831 162 T HA 0.302 4.653 4.350 0.001 0.000 0.333 162 T C -1.962 172.723 174.700 -0.025 0.000 1.684 162 T CA -0.731 61.307 62.100 -0.104 0.000 1.049 162 T CB 1.232 70.112 68.868 0.019 0.000 1.518 162 T HN -0.275 nan 8.240 nan 0.000 0.491 163 V N 4.211 124.056 119.914 -0.114 0.000 2.347 163 V HA 0.486 4.606 4.120 0.001 0.000 0.280 163 V C 0.002 176.172 176.094 0.127 0.000 1.021 163 V CA -0.659 61.671 62.300 0.050 0.000 0.847 163 V CB 0.926 32.867 31.823 0.195 0.000 0.990 163 V HN 0.777 nan 8.190 nan 0.000 0.444 164 I N 6.423 127.037 120.570 0.072 0.000 2.483 164 I HA 0.099 4.270 4.170 0.001 0.000 0.291 164 I C 0.057 176.212 176.117 0.063 0.000 1.112 164 I CA 0.776 62.103 61.300 0.045 0.000 1.350 164 I CB -0.261 37.745 38.000 0.010 0.000 1.419 164 I HN 0.500 nan 8.210 nan 0.000 0.523 165 F N 6.252 126.106 119.950 -0.161 0.000 2.351 165 F HA 0.200 4.728 4.527 0.001 0.000 0.362 165 F C 0.670 176.381 175.800 -0.148 0.000 1.131 165 F CA -1.057 56.801 58.000 -0.237 0.000 1.187 165 F CB 0.260 38.814 39.000 -0.744 0.000 1.434 165 F HN 0.429 nan 8.300 nan 0.000 0.553 166 D N 5.395 125.969 120.400 0.290 0.000 2.398 166 D HA 0.002 4.643 4.640 0.001 0.000 0.250 166 D C 0.276 176.788 176.300 0.353 0.000 1.287 166 D CA -0.074 54.059 54.000 0.222 0.000 0.992 166 D CB 0.445 41.322 40.800 0.129 0.000 1.071 166 D HN 0.467 nan 8.370 nan 0.000 0.514 167 T N 0.936 115.671 114.554 0.301 0.000 2.855 167 T HA 0.312 4.663 4.350 0.001 0.000 0.322 167 T C 0.720 175.502 174.700 0.137 0.000 1.088 167 T CA -0.559 61.679 62.100 0.231 0.000 1.104 167 T CB 0.720 69.619 68.868 0.051 0.000 0.996 167 T HN 0.478 nan 8.240 nan 0.000 0.549 168 A N 3.142 125.991 122.820 0.048 0.000 2.520 168 A HA 0.378 4.699 4.320 0.001 0.000 0.245 168 A C -1.035 176.530 177.584 -0.032 0.000 1.072 168 A CA -1.367 50.667 52.037 -0.004 0.000 0.761 168 A CB -0.358 18.592 19.000 -0.084 0.000 1.004 168 A HN 0.667 nan 8.150 nan 0.000 0.499 169 P HA -0.075 nan 4.420 nan 0.000 0.228 169 P C 1.147 178.444 177.300 -0.004 0.000 1.151 169 P CA 1.297 64.398 63.100 0.002 0.000 0.770 169 P CB -0.032 31.673 31.700 0.008 0.000 0.786 170 T N -1.645 112.921 114.554 0.019 0.000 3.077 170 T HA 0.014 4.365 4.350 0.001 0.000 0.269 170 T C 1.761 176.473 174.700 0.020 0.000 1.146 170 T CA 1.131 63.268 62.100 0.062 0.000 1.091 170 T CB -1.105 67.909 68.868 0.242 0.000 0.892 170 T HN 0.291 nan 8.240 nan 0.000 0.533 171 G N 1.837 110.604 108.800 -0.054 0.000 2.205 171 G HA2 -0.406 3.554 3.960 0.001 0.000 0.269 171 G HA3 -0.406 3.554 3.960 0.001 0.000 0.269 171 G C 0.612 175.455 174.900 -0.095 0.000 0.977 171 G CA 1.174 46.229 45.100 -0.076 0.000 0.652 171 G HN 0.865 nan 8.290 nan 0.000 0.539 172 H N -0.741 118.231 119.070 -0.163 0.000 2.547 172 H HA 0.166 4.723 4.556 0.001 0.000 0.272 172 H C 2.318 177.456 175.328 -0.317 0.000 0.989 172 H CA 1.739 57.659 56.048 -0.213 0.000 1.214 172 H CB -0.439 29.171 29.762 -0.255 0.000 1.389 172 H HN 0.380 nan 8.280 nan 0.000 0.577 173 T N -0.771 113.266 114.554 -0.861 0.000 3.051 173 T HA -0.039 4.311 4.350 0.001 0.000 0.269 173 T C 1.763 176.257 174.700 -0.344 0.000 1.127 173 T CA 0.870 62.556 62.100 -0.689 0.000 1.107 173 T CB -0.347 68.233 68.868 -0.480 0.000 0.898 173 T HN 0.352 nan 8.240 nan 0.000 0.517 174 L N 0.132 121.205 121.223 -0.251 0.000 2.017 174 L HA -0.001 4.340 4.340 0.001 0.000 0.208 174 L C 3.124 179.914 176.870 -0.132 0.000 1.073 174 L CA 1.385 56.120 54.840 -0.175 0.000 0.745 174 L CB -0.450 41.578 42.059 -0.052 0.000 0.894 174 L HN 0.129 nan 8.230 nan 0.000 0.432 175 R N -0.915 119.557 120.500 -0.047 0.000 2.092 175 R HA -0.090 4.251 4.340 0.001 0.000 0.231 175 R C 2.119 178.373 176.300 -0.075 0.000 1.119 175 R CA 1.009 57.109 56.100 0.001 0.000 0.970 175 R CB -0.346 30.010 30.300 0.093 0.000 0.864 175 R HN 0.082 nan 8.270 nan 0.000 0.440 176 F N -0.022 119.701 119.950 -0.379 0.000 2.411 176 F HA -0.126 4.401 4.527 -0.001 0.000 0.299 176 F C 1.207 176.334 175.800 -1.122 0.000 1.077 176 F CA 1.045 58.606 58.000 -0.731 0.000 1.439 176 F CB 0.095 38.877 39.000 -0.365 0.000 1.085 176 F HN -0.017 nan 8.300 nan 0.000 0.564 177 L N -1.538 119.323 121.223 -0.605 0.000 2.766 177 L HA 0.173 4.513 4.340 0.001 0.000 0.242 177 L C 1.408 177.920 176.870 -0.596 0.000 1.136 177 L CA 0.530 54.910 54.840 -0.766 0.000 0.933 177 L CB -0.121 41.368 42.059 -0.949 0.000 1.241 177 L HN 0.094 nan 8.230 nan 0.000 0.522 178 Q N -1.307 118.298 119.800 -0.324 0.000 2.127 178 Q HA 0.103 4.444 4.340 0.001 0.000 0.222 178 Q C 1.675 177.619 176.000 -0.095 0.000 0.794 178 Q CA 0.003 55.757 55.803 -0.083 0.000 1.010 178 Q CB 0.626 29.473 28.738 0.181 0.000 1.170 178 Q HN 0.284 nan 8.270 nan 0.000 0.479 179 L N 1.713 122.815 121.223 -0.201 0.000 1.976 179 L HA -0.145 4.196 4.340 0.001 0.000 0.223 179 L C -1.190 175.663 176.870 -0.029 0.000 1.081 179 L CA 2.478 57.243 54.840 -0.124 0.000 0.784 179 L CB -0.874 41.066 42.059 -0.198 0.000 0.896 179 L HN 0.183 nan 8.230 nan 0.000 0.438 180 P HA -0.099 nan 4.420 nan 0.000 0.219 180 P C 1.219 178.557 177.300 0.062 0.000 1.150 180 P CA 1.203 64.347 63.100 0.073 0.000 0.814 180 P CB -0.300 31.488 31.700 0.146 0.000 0.787 181 N N -0.142 118.585 118.700 0.045 0.000 2.000 181 N HA -0.134 4.606 4.740 0.001 0.000 0.198 181 N C 1.595 177.123 175.510 0.031 0.000 1.057 181 N CA 2.654 55.732 53.050 0.046 0.000 0.858 181 N CB -0.920 37.596 38.487 0.048 0.000 1.057 181 N HN 0.132 nan 8.380 nan 0.000 0.423 182 T N -0.085 114.479 114.554 0.016 0.000 2.962 182 T HA -0.028 4.323 4.350 0.001 0.000 0.270 182 T C 2.220 176.923 174.700 0.005 0.000 1.088 182 T CA 0.486 62.588 62.100 0.003 0.000 1.127 182 T CB -0.301 68.563 68.868 -0.007 0.000 0.883 182 T HN 0.162 nan 8.240 nan 0.000 0.493 183 L N 1.785 123.020 121.223 0.020 0.000 2.027 183 L HA -0.093 4.248 4.340 0.001 0.000 0.206 183 L C 2.930 179.827 176.870 0.043 0.000 1.074 183 L CA 1.601 56.461 54.840 0.032 0.000 0.745 183 L CB -0.471 41.620 42.059 0.054 0.000 0.898 183 L HN 0.469 nan 8.230 nan 0.000 0.433 184 S N -0.807 114.925 115.700 0.053 0.000 2.442 184 S HA -0.199 4.271 4.470 0.001 0.000 0.236 184 S C 1.749 176.375 174.600 0.043 0.000 1.007 184 S CA 0.873 59.109 58.200 0.059 0.000 0.965 184 S CB -0.315 62.921 63.200 0.061 0.000 0.773 184 S HN 0.435 nan 8.310 nan 0.000 0.504 185 K N 1.304 121.717 120.400 0.022 0.000 1.984 185 K HA 0.076 4.397 4.320 0.001 0.000 0.209 185 K C 2.177 178.764 176.600 -0.021 0.000 1.046 185 K CA 1.277 57.565 56.287 0.002 0.000 0.934 185 K CB -0.658 31.835 32.500 -0.012 0.000 0.717 185 K HN 0.263 nan 8.250 nan 0.000 0.438 186 L N 1.759 122.948 121.223 -0.057 0.000 2.034 186 L HA -0.273 4.067 4.340 0.001 0.000 0.217 186 L C 2.205 179.014 176.870 -0.102 0.000 1.077 186 L CA 1.731 56.469 54.840 -0.169 0.000 0.769 186 L CB -0.358 41.582 42.059 -0.198 0.000 0.890 186 L HN 0.253 nan 8.230 nan 0.000 0.435 187 L N -0.805 120.468 121.223 0.083 0.000 2.056 187 L HA -0.197 4.143 4.340 0.001 0.000 0.207 187 L C 2.196 179.178 176.870 0.187 0.000 1.078 187 L CA 1.254 56.247 54.840 0.255 0.000 0.749 187 L CB -0.724 41.449 42.059 0.191 0.000 0.901 187 L HN 0.275 nan 8.230 nan 0.000 0.433 188 E N 0.466 120.725 120.200 0.098 0.000 2.516 188 E HA -0.099 4.252 4.350 0.001 0.000 0.199 188 E C 0.764 177.404 176.600 0.067 0.000 1.069 188 E CA 0.391 56.835 56.400 0.075 0.000 0.876 188 E CB 0.166 29.896 29.700 0.049 0.000 0.843 188 E HN 0.286 nan 8.360 nan 0.000 0.530 189 K N 0.174 120.616 120.400 0.071 0.000 3.360 189 K HA 0.103 4.423 4.320 0.001 0.000 0.179 189 K C -0.633 176.006 176.600 0.065 0.000 1.034 189 K CA -0.285 56.036 56.287 0.057 0.000 0.938 189 K CB 0.124 32.634 32.500 0.016 0.000 0.696 189 K HN -0.132 nan 8.250 nan 0.000 0.437 218 E N 2.577 122.786 120.200 0.015 0.000 2.021 218 E HA -0.156 4.195 4.350 0.001 0.000 0.200 218 E C 1.468 178.086 176.600 0.030 0.000 1.015 218 E CA 1.257 57.669 56.400 0.019 0.000 0.824 218 E CB -0.531 29.179 29.700 0.016 0.000 0.762 218 E HN 0.284 nan 8.360 nan 0.000 0.454 219 L N 0.908 122.153 121.223 0.037 0.000 2.362 219 L HA -0.060 4.281 4.340 0.001 0.000 0.219 219 L C 2.775 179.680 176.870 0.059 0.000 1.134 219 L CA 1.145 56.016 54.840 0.051 0.000 0.807 219 L CB -0.517 41.577 42.059 0.057 0.000 0.927 219 L HN 0.214 nan 8.230 nan 0.000 0.447 220 K N 1.168 121.600 120.400 0.054 0.000 2.026 220 K HA -0.177 4.144 4.320 0.001 0.000 0.208 220 K C 2.224 178.857 176.600 0.054 0.000 1.048 220 K CA 1.436 57.760 56.287 0.061 0.000 0.929 220 K CB -0.107 32.427 32.500 0.057 0.000 0.713 220 K HN 0.228 nan 8.250 nan 0.000 0.439 221 A N 1.397 124.242 122.820 0.042 0.000 1.933 221 A HA -0.178 4.142 4.320 0.001 0.000 0.218 221 A C 1.719 179.325 177.584 0.037 0.000 1.175 221 A CA 1.774 53.832 52.037 0.035 0.000 0.628 221 A CB -0.683 18.333 19.000 0.026 0.000 0.814 221 A HN 0.434 nan 8.150 nan 0.000 0.444 222 N N -0.026 118.699 118.700 0.042 0.000 2.120 222 N HA -0.130 4.610 4.740 0.001 0.000 0.188 222 N C 1.701 177.245 175.510 0.057 0.000 1.024 222 N CA 1.455 54.532 53.050 0.045 0.000 0.852 222 N CB -0.793 37.725 38.487 0.053 0.000 1.003 222 N HN 0.321 nan 8.380 nan 0.000 0.424 223 V N 1.145 121.103 119.914 0.074 0.000 2.307 223 V HA -0.193 3.928 4.120 0.001 0.000 0.245 223 V C 1.685 177.827 176.094 0.080 0.000 1.045 223 V CA 1.767 64.124 62.300 0.095 0.000 1.024 223 V CB -0.337 31.547 31.823 0.103 0.000 0.651 223 V HN 0.108 nan 8.190 nan 0.000 0.449 224 E N 0.656 120.894 120.200 0.064 0.000 2.097 224 E HA -0.213 4.137 4.350 0.001 0.000 0.196 224 E C 2.303 178.928 176.600 0.043 0.000 1.000 224 E CA 2.375 58.807 56.400 0.054 0.000 0.804 224 E CB -0.565 29.163 29.700 0.045 0.000 0.740 224 E HN 0.919 nan 8.360 nan 0.000 0.454 225 T N -0.428 114.144 114.554 0.030 0.000 2.639 225 T HA -0.163 4.188 4.350 0.001 0.000 0.261 225 T C 1.943 176.633 174.700 -0.017 0.000 1.053 225 T CA 1.006 63.112 62.100 0.010 0.000 1.158 225 T CB -0.513 68.357 68.868 0.004 0.000 0.863 225 T HN 0.072 nan 8.240 nan 0.000 0.413 226 I N 1.761 122.309 120.570 -0.037 0.000 2.454 226 I HA 0.042 4.213 4.170 0.001 0.000 0.254 226 I C 2.571 178.605 176.117 -0.138 0.000 1.156 226 I CA 0.787 61.981 61.300 -0.176 0.000 1.433 226 I CB -0.671 37.236 38.000 -0.156 0.000 1.082 226 I HN 0.114 nan 8.210 nan 0.000 0.432 227 R N 0.439 120.984 120.500 0.076 0.000 2.066 227 R HA -0.168 4.172 4.340 0.001 0.000 0.232 227 R C 2.272 178.655 176.300 0.137 0.000 1.131 227 R CA 1.677 57.888 56.100 0.184 0.000 0.955 227 R CB -0.848 29.536 30.300 0.141 0.000 0.851 227 R HN 0.466 nan 8.270 nan 0.000 0.432 228 Q N 0.365 120.207 119.800 0.071 0.000 2.224 228 Q HA -0.137 4.204 4.340 0.001 0.000 0.203 228 Q C 1.464 177.494 176.000 0.049 0.000 0.970 228 Q CA 1.535 57.375 55.803 0.061 0.000 0.865 228 Q CB 0.146 28.908 28.738 0.041 0.000 0.922 228 Q HN 0.551 nan 8.270 nan 0.000 0.445 229 Q N -1.224 118.567 119.800 -0.015 0.000 2.245 229 Q HA 0.011 4.352 4.340 0.001 0.000 0.201 229 Q C 1.662 177.651 176.000 -0.018 0.000 0.955 229 Q CA 0.789 56.556 55.803 -0.060 0.000 0.870 229 Q CB 0.111 28.755 28.738 -0.157 0.000 0.945 229 Q HN 0.377 nan 8.270 nan 0.000 0.461 230 F N -0.310 119.726 119.950 0.143 0.000 2.335 230 F HA -0.090 4.438 4.527 0.002 0.000 0.296 230 F C 2.324 178.185 175.800 0.101 0.000 1.091 230 F CA 0.703 58.782 58.000 0.130 0.000 1.399 230 F CB 0.092 39.117 39.000 0.040 0.000 1.067 230 F HN 0.004 nan 8.300 nan 0.000 0.520 231 T N -1.282 113.422 114.554 0.250 0.000 2.720 231 T HA -0.209 4.142 4.350 0.001 0.000 0.268 231 T C 0.703 175.496 174.700 0.155 0.000 1.037 231 T CA 0.968 63.168 62.100 0.166 0.000 1.144 231 T CB -0.416 68.524 68.868 0.120 0.000 0.864 231 T HN 0.020 nan 8.240 nan 0.000 0.444 232 D N 1.854 122.341 120.400 0.144 0.000 2.412 232 D HA 0.030 4.671 4.640 0.001 0.000 0.257 232 D C -1.748 174.653 176.300 0.170 0.000 1.217 232 D CA -1.753 52.322 54.000 0.124 0.000 0.897 232 D CB 1.502 42.355 40.800 0.088 0.000 1.132 232 D HN 0.092 nan 8.370 nan 0.000 0.493 233 P HA -0.036 nan 4.420 nan 0.000 0.220 233 P C 0.559 177.992 177.300 0.222 0.000 1.152 233 P CA 0.499 63.721 63.100 0.204 0.000 0.812 233 P CB 0.381 32.171 31.700 0.151 0.000 0.792 234 D N -1.375 119.064 120.400 0.065 0.000 2.332 234 D HA 0.089 4.730 4.640 0.001 0.000 0.244 234 D C 1.224 177.361 176.300 -0.273 0.000 1.136 234 D CA 0.576 54.483 54.000 -0.156 0.000 0.884 234 D CB 0.022 40.762 40.800 -0.100 0.000 0.906 234 D HN 0.205 nan 8.370 nan 0.000 0.520 235 L N -2.131 119.118 121.223 0.044 0.000 2.463 235 L HA 0.118 4.459 4.340 0.001 0.000 0.208 235 L C 0.308 177.526 176.870 0.580 0.000 1.082 235 L CA 0.045 55.014 54.840 0.215 0.000 0.997 235 L CB 0.379 42.553 42.059 0.192 0.000 1.953 235 L HN -0.276 nan 8.230 nan 0.000 0.499 236 T N 1.066 115.949 114.554 0.549 0.000 2.947 236 T HA 0.338 4.688 4.350 0.001 0.000 0.337 236 T C -0.182 174.786 174.700 0.447 0.000 1.139 236 T CA -0.095 62.368 62.100 0.605 0.000 0.992 236 T CB 1.144 70.379 68.868 0.612 0.000 1.043 236 T HN 0.056 nan 8.240 nan 0.000 0.498 237 T N 3.187 117.962 114.554 0.368 0.000 2.797 237 T HA 0.623 4.974 4.350 0.001 0.000 0.279 237 T C -0.429 174.409 174.700 0.230 0.000 0.991 237 T CA -0.744 61.487 62.100 0.218 0.000 0.979 237 T CB 0.321 69.192 68.868 0.005 0.000 0.943 237 T HN 0.381 nan 8.240 nan 0.000 0.444 238 F N 4.639 124.647 119.950 0.097 0.000 2.375 238 F HA 0.703 5.231 4.527 0.001 0.000 0.313 238 F C -0.249 175.581 175.800 0.050 0.000 1.176 238 F CA -0.225 57.818 58.000 0.072 0.000 1.142 238 F CB 1.217 40.201 39.000 -0.026 0.000 1.275 238 F HN 0.418 nan 8.300 nan 0.000 0.544 239 V N 3.974 123.723 119.914 -0.276 0.000 2.739 239 V HA 0.323 4.444 4.120 0.001 0.000 0.293 239 V C -1.384 174.676 176.094 -0.056 0.000 1.199 239 V CA -0.723 61.551 62.300 -0.043 0.000 0.931 239 V CB 0.680 32.442 31.823 -0.102 0.000 1.052 239 V HN 0.962 nan 8.190 nan 0.000 0.441 240 C N 5.192 124.590 119.300 0.163 0.000 2.382 240 C HA 0.873 5.334 4.460 0.001 0.000 0.363 240 C C 0.249 175.257 174.990 0.030 0.000 1.213 240 C CA -0.206 58.899 59.018 0.145 0.000 2.363 240 C CB 1.395 29.196 27.740 0.101 0.000 2.397 240 C HN 0.987 nan 8.230 nan 0.000 0.573 241 V N 1.407 121.333 119.914 0.020 0.000 2.876 241 V HA 0.820 4.941 4.120 0.001 0.000 0.312 241 V C -0.836 175.254 176.094 -0.007 0.000 1.085 241 V CA -0.147 62.155 62.300 0.003 0.000 0.945 241 V CB 1.656 33.482 31.823 0.006 0.000 1.017 241 V HN 1.078 nan 8.190 nan 0.000 0.428 242 C N 5.339 124.635 119.300 -0.007 0.000 3.090 242 C HA 0.760 5.220 4.460 0.001 0.000 0.305 242 C C -0.559 174.427 174.990 -0.007 0.000 1.292 242 C CA -0.704 58.303 59.018 -0.017 0.000 1.482 242 C CB 1.572 29.297 27.740 -0.025 0.000 1.897 242 C HN 0.896 nan 8.230 nan 0.000 0.469 243 I N 0.629 121.189 120.570 -0.017 0.000 2.793 243 I HA 0.505 4.676 4.170 0.001 0.000 0.313 243 I C 1.403 177.514 176.117 -0.010 0.000 0.998 243 I CA 0.048 61.343 61.300 -0.009 0.000 1.140 243 I CB 0.481 38.470 38.000 -0.018 0.000 1.327 243 I HN 0.621 nan 8.210 nan 0.000 0.491 244 S N 0.728 116.445 115.700 0.028 0.000 2.365 244 S HA -0.153 4.318 4.470 0.001 0.000 0.225 244 S C 0.704 175.238 174.600 -0.110 0.000 1.039 244 S CA 1.117 59.351 58.200 0.057 0.000 1.033 244 S CB -0.577 62.722 63.200 0.164 0.000 0.887 244 S HN 0.678 nan 8.310 nan 0.000 0.447 245 E N 0.634 120.763 120.200 -0.117 0.000 2.975 245 E HA -0.157 4.194 4.350 0.001 0.000 0.269 245 E C 0.580 176.932 176.600 -0.413 0.000 0.905 245 E CA 0.384 56.646 56.400 -0.231 0.000 0.967 245 E CB 0.086 29.740 29.700 -0.076 0.000 0.925 245 E HN 0.593 nan 8.360 nan 0.000 0.507 246 F N 4.191 123.607 119.950 -0.889 0.000 2.126 246 F HA -0.276 4.251 4.527 0.000 0.000 0.299 246 F C 1.847 177.520 175.800 -0.212 0.000 1.096 246 F CA 1.237 58.822 58.000 -0.692 0.000 1.255 246 F CB 0.007 38.755 39.000 -0.420 0.000 0.997 246 F HN 0.465 nan 8.300 nan 0.000 0.479 247 L N 1.024 122.337 121.223 0.152 0.000 1.989 247 L HA -0.204 4.137 4.340 0.001 0.000 0.211 247 L C 2.848 179.698 176.870 -0.032 0.000 1.071 247 L CA 2.238 57.165 54.840 0.145 0.000 0.749 247 L CB -1.565 40.588 42.059 0.156 0.000 0.890 247 L HN 0.465 nan 8.230 nan 0.000 0.431 248 S N -0.437 115.225 115.700 -0.063 0.000 2.377 248 S HA -0.274 4.196 4.470 0.001 0.000 0.224 248 S C 2.078 176.596 174.600 -0.138 0.000 1.042 248 S CA 1.683 59.838 58.200 -0.076 0.000 1.086 248 S CB -1.240 61.916 63.200 -0.073 0.000 0.995 248 S HN 0.366 nan 8.310 nan 0.000 0.428 249 L N 0.535 121.625 121.223 -0.222 0.000 2.054 249 L HA -0.209 4.131 4.340 0.001 0.000 0.220 249 L C 2.554 179.265 176.870 -0.265 0.000 1.081 249 L CA 2.723 57.412 54.840 -0.252 0.000 0.780 249 L CB -1.764 40.086 42.059 -0.350 0.000 0.893 249 L HN 0.591 nan 8.230 nan 0.000 0.438 250 Y N 0.783 120.771 120.300 -0.519 0.000 2.200 250 Y HA -0.185 4.365 4.550 -0.000 0.000 0.290 250 Y C 2.591 178.385 175.900 -0.176 0.000 1.137 250 Y CA 1.517 59.397 58.100 -0.367 0.000 1.163 250 Y CB -0.051 38.188 38.460 -0.370 0.000 0.988 250 Y HN 0.147 nan 8.280 nan 0.000 0.518 251 E N -0.254 119.856 120.200 -0.151 0.000 2.153 251 E HA -0.152 4.199 4.350 0.001 0.000 0.194 251 E C 2.123 178.577 176.600 -0.242 0.000 0.988 251 E CA 1.632 57.915 56.400 -0.195 0.000 0.811 251 E CB -0.375 29.310 29.700 -0.025 0.000 0.746 251 E HN 0.524 nan 8.360 nan 0.000 0.466 252 T N 1.051 115.480 114.554 -0.207 0.000 2.857 252 T HA -0.140 4.210 4.350 0.001 0.000 0.266 252 T C 1.760 176.325 174.700 -0.225 0.000 1.048 252 T CA 1.272 63.251 62.100 -0.201 0.000 1.139 252 T CB -0.019 68.741 68.868 -0.180 0.000 0.874 252 T HN 0.319 nan 8.240 nan 0.000 0.455 253 E N 1.470 121.538 120.200 -0.221 0.000 2.012 253 E HA -0.253 4.098 4.350 0.001 0.000 0.197 253 E C 2.405 178.855 176.600 -0.249 0.000 1.007 253 E CA 1.347 57.644 56.400 -0.172 0.000 0.816 253 E CB -0.167 29.409 29.700 -0.206 0.000 0.762 253 E HN 0.306 nan 8.360 nan 0.000 0.451 254 R N 0.030 120.274 120.500 -0.426 0.000 2.105 254 R HA -0.180 4.161 4.340 0.001 0.000 0.239 254 R C 2.663 178.818 176.300 -0.240 0.000 1.135 254 R CA 1.371 57.256 56.100 -0.358 0.000 0.967 254 R CB -0.354 29.650 30.300 -0.494 0.000 0.861 254 R HN 0.296 nan 8.270 nan 0.000 0.442 255 L N 0.777 121.856 121.223 -0.240 0.000 1.961 255 L HA -0.199 4.142 4.340 0.001 0.000 0.210 255 L C 1.910 178.653 176.870 -0.210 0.000 1.072 255 L CA 1.782 56.498 54.840 -0.206 0.000 0.749 255 L CB -0.572 41.365 42.059 -0.203 0.000 0.889 255 L HN 0.143 nan 8.230 nan 0.000 0.432 256 I N -0.188 120.251 120.570 -0.217 0.000 2.118 256 I HA -0.347 3.823 4.170 0.001 0.000 0.241 256 I C 2.625 178.669 176.117 -0.121 0.000 1.070 256 I CA 1.559 62.746 61.300 -0.188 0.000 1.327 256 I CB -1.841 36.041 38.000 -0.195 0.000 1.034 256 I HN 0.508 nan 8.210 nan 0.000 0.405 257 Q N 0.412 120.146 119.800 -0.110 0.000 2.197 257 Q HA -0.250 4.091 4.340 0.001 0.000 0.207 257 Q C 2.135 178.062 176.000 -0.120 0.000 0.984 257 Q CA 1.833 57.583 55.803 -0.089 0.000 0.869 257 Q CB -0.135 28.548 28.738 -0.091 0.000 0.906 257 Q HN 0.641 nan 8.270 nan 0.000 0.426 258 E N 0.347 120.459 120.200 -0.147 0.000 2.107 258 E HA -0.096 4.255 4.350 0.001 0.000 0.191 258 E C 2.024 178.512 176.600 -0.186 0.000 0.982 258 E CA 0.500 56.780 56.400 -0.201 0.000 0.809 258 E CB 0.000 29.607 29.700 -0.155 0.000 0.756 258 E HN 0.271 nan 8.360 nan 0.000 0.459 259 L N 0.896 122.096 121.223 -0.039 0.000 2.079 259 L HA -0.193 4.147 4.340 0.001 0.000 0.210 259 L C 2.079 178.997 176.870 0.080 0.000 1.081 259 L CA 0.618 55.518 54.840 0.100 0.000 0.752 259 L CB -0.279 41.666 42.059 -0.190 0.000 0.896 259 L HN 0.253 nan 8.230 nan 0.000 0.433 260 I N -1.094 119.467 120.570 -0.016 0.000 2.546 260 I HA -0.181 3.989 4.170 0.001 0.000 0.255 260 I C 2.756 178.843 176.117 -0.050 0.000 1.163 260 I CA 1.048 62.346 61.300 -0.004 0.000 1.457 260 I CB -1.420 36.584 38.000 0.008 0.000 1.092 260 I HN 0.187 nan 8.210 nan 0.000 0.434 261 S N 0.957 116.565 115.700 -0.153 0.000 2.370 261 S HA -0.231 4.240 4.470 0.001 0.000 0.226 261 S C 2.198 176.665 174.600 -0.222 0.000 1.033 261 S CA 1.461 59.519 58.200 -0.236 0.000 1.011 261 S CB -0.370 62.595 63.200 -0.390 0.000 0.852 261 S HN 0.412 nan 8.310 nan 0.000 0.457 262 Y N 1.134 121.378 120.300 -0.095 0.000 2.352 262 Y HA 0.083 4.634 4.550 0.000 0.000 0.292 262 Y C 1.404 177.270 175.900 -0.056 0.000 1.136 262 Y CA 0.782 58.825 58.100 -0.095 0.000 1.227 262 Y CB -0.248 38.121 38.460 -0.152 0.000 0.991 262 Y HN 0.241 nan 8.280 nan 0.000 0.545 263 D N -0.465 119.995 120.400 0.100 0.000 2.809 263 D HA -0.203 4.438 4.640 0.001 0.000 0.234 263 D C -0.177 176.176 176.300 0.089 0.000 1.111 263 D CA 0.452 54.496 54.000 0.073 0.000 0.726 263 D CB -1.220 39.616 40.800 0.059 0.000 1.089 263 D HN 0.371 nan 8.370 nan 0.000 0.436 264 M N 0.228 119.879 119.600 0.084 0.000 2.537 264 M HA 0.309 4.789 4.480 0.001 0.000 0.324 264 M C -0.051 176.307 176.300 0.098 0.000 1.187 264 M CA -0.596 54.749 55.300 0.075 0.000 0.993 264 M CB 1.443 34.036 32.600 -0.012 0.000 1.666 264 M HN -0.087 nan 8.290 nan 0.000 0.461 265 D N 1.530 122.015 120.400 0.142 0.000 2.399 265 D HA 0.236 4.877 4.640 0.001 0.000 0.241 265 D C 0.137 176.553 176.300 0.193 0.000 1.133 265 D CA 0.157 54.255 54.000 0.163 0.000 0.890 265 D CB 1.101 42.023 40.800 0.203 0.000 1.201 265 D HN 0.440 nan 8.370 nan 0.000 0.432 266 V N 1.539 121.572 119.914 0.199 0.000 3.213 266 V HA 0.012 4.132 4.120 0.001 0.000 0.260 266 V C 0.679 176.978 176.094 0.342 0.000 1.663 266 V CA 0.103 62.569 62.300 0.277 0.000 1.026 266 V CB -1.040 30.937 31.823 0.257 0.000 0.874 266 V HN 0.733 nan 8.190 nan 0.000 0.410 267 N N 3.110 121.939 118.700 0.216 0.000 2.576 267 N HA 0.131 4.871 4.740 0.001 0.000 0.307 267 N C -0.145 175.562 175.510 0.328 0.000 1.213 267 N CA 0.900 54.007 53.050 0.095 0.000 1.156 267 N CB -0.234 38.074 38.487 -0.299 0.000 1.463 267 N HN 0.607 nan 8.380 nan 0.000 0.504 268 S N 0.777 116.761 115.700 0.473 0.000 2.658 268 S HA 0.389 4.860 4.470 0.001 0.000 0.312 268 S C -1.172 173.532 174.600 0.172 0.000 1.006 268 S CA -1.102 57.256 58.200 0.263 0.000 0.855 268 S CB 0.254 63.454 63.200 -0.001 0.000 1.053 268 S HN 0.318 nan 8.310 nan 0.000 0.455 269 I N 3.249 123.896 120.570 0.128 0.000 2.722 269 I HA 0.513 4.684 4.170 0.001 0.000 0.292 269 I C -1.024 175.123 176.117 0.051 0.000 1.267 269 I CA -0.805 60.519 61.300 0.039 0.000 1.036 269 I CB 2.104 40.061 38.000 -0.072 0.000 1.281 269 I HN 0.880 nan 8.210 nan 0.000 0.423 270 I N 6.930 127.517 120.570 0.027 0.000 2.525 270 I HA 0.730 4.900 4.170 0.001 0.000 0.301 270 I C -0.951 175.181 176.117 0.024 0.000 0.992 270 I CA -0.571 60.747 61.300 0.031 0.000 1.162 270 I CB 1.729 39.738 38.000 0.015 0.000 1.332 270 I HN 0.414 nan 8.210 nan 0.000 0.458 271 V N 3.793 123.725 119.914 0.031 0.000 3.001 271 V HA 0.700 4.821 4.120 0.001 0.000 0.314 271 V C -0.905 175.204 176.094 0.024 0.000 1.099 271 V CA -0.726 61.593 62.300 0.031 0.000 0.989 271 V CB 1.766 33.621 31.823 0.054 0.000 1.040 271 V HN 0.814 nan 8.190 nan 0.000 0.434 272 N N 1.001 119.714 118.700 0.021 0.000 2.469 272 N HA 0.449 5.189 4.740 0.001 0.000 0.286 272 N C -0.355 175.142 175.510 -0.022 0.000 1.275 272 N CA -0.418 52.645 53.050 0.020 0.000 0.790 272 N CB 1.829 40.334 38.487 0.030 0.000 1.446 272 N HN 0.826 nan 8.380 nan 0.000 0.501 273 Q N -0.678 119.091 119.800 -0.052 0.000 2.362 273 Q HA -0.179 4.161 4.340 0.001 0.000 0.220 273 Q C -0.559 175.341 176.000 -0.168 0.000 0.713 273 Q CA 0.685 56.423 55.803 -0.107 0.000 1.345 273 Q CB -1.865 26.828 28.738 -0.074 0.000 1.570 273 Q HN 0.561 nan 8.270 nan 0.000 0.701 274 L N 1.297 122.386 121.223 -0.224 0.000 2.499 274 L HA 0.117 4.457 4.340 0.001 0.000 0.273 274 L C 1.141 177.563 176.870 -0.746 0.000 1.195 274 L CA 0.203 54.816 54.840 -0.379 0.000 0.882 274 L CB 0.112 41.952 42.059 -0.365 0.000 1.133 274 L HN 0.061 nan 8.230 nan 0.000 0.483 275 L N 3.215 124.042 121.223 -0.659 0.000 2.416 275 L HA 0.523 4.864 4.340 0.001 0.000 0.262 275 L C -0.123 175.876 176.870 -1.453 0.000 1.093 275 L CA -0.038 54.316 54.840 -0.809 0.000 0.801 275 L CB 1.034 42.864 42.059 -0.382 0.000 1.191 275 L HN 0.452 nan 8.230 nan 0.000 0.459 276 F N -0.946 118.389 119.950 -1.026 0.000 3.233 276 F HA 0.602 5.130 4.527 0.001 0.000 0.324 276 F C 0.733 175.789 175.800 -1.241 0.000 1.443 276 F CA -1.095 55.858 58.000 -1.745 0.000 1.043 276 F CB 0.176 38.672 39.000 -0.840 0.000 1.662 276 F HN 0.452 nan 8.300 nan 0.000 0.447 285 C N 2.111 121.480 119.300 0.115 0.000 2.479 285 C HA 0.097 4.557 4.460 0.001 0.000 0.292 285 C C 1.606 176.692 174.990 0.160 0.000 1.497 285 C CA 0.812 59.915 59.018 0.142 0.000 1.714 285 C CB -1.717 26.008 27.740 -0.025 0.000 1.610 285 C HN 0.362 nan 8.230 nan 0.000 0.589 286 K N 0.492 120.976 120.400 0.140 0.000 2.209 286 K HA -0.079 4.242 4.320 0.001 0.000 0.204 286 K C 1.999 178.694 176.600 0.159 0.000 1.048 286 K CA 1.142 57.518 56.287 0.148 0.000 0.940 286 K CB -0.182 32.390 32.500 0.120 0.000 0.729 286 K HN 0.378 nan 8.250 nan 0.000 0.451 287 R N -0.734 119.864 120.500 0.164 0.000 2.237 287 R HA 0.001 4.341 4.340 0.001 0.000 0.219 287 R C 1.859 178.319 176.300 0.266 0.000 1.080 287 R CA 0.736 56.941 56.100 0.176 0.000 0.995 287 R CB -0.510 29.873 30.300 0.138 0.000 0.875 287 R HN 0.195 nan 8.270 nan 0.000 0.462 288 C N -0.858 118.647 119.300 0.342 0.000 2.519 288 C HA 0.041 4.501 4.460 0.001 0.000 0.281 288 C C 2.490 177.589 174.990 0.182 0.000 1.331 288 C CA 0.087 59.270 59.018 0.276 0.000 1.725 288 C CB -0.337 27.611 27.740 0.346 0.000 2.079 288 C HN 0.550 nan 8.230 nan 0.000 0.496 289 Q N 0.969 120.893 119.800 0.207 0.000 2.170 289 Q HA -0.139 4.201 4.340 0.001 0.000 0.203 289 Q C 2.029 178.189 176.000 0.267 0.000 0.976 289 Q CA 1.582 57.557 55.803 0.287 0.000 0.858 289 Q CB -0.186 28.731 28.738 0.298 0.000 0.907 289 Q HN 0.662 nan 8.270 nan 0.000 0.433 290 A N 0.109 123.036 122.820 0.178 0.000 2.234 290 A HA -0.176 4.144 4.320 0.001 0.000 0.216 290 A C 2.080 179.730 177.584 0.110 0.000 1.167 290 A CA 1.671 53.781 52.037 0.121 0.000 0.698 290 A CB -0.722 18.336 19.000 0.098 0.000 0.779 290 A HN 0.513 nan 8.150 nan 0.000 0.475 291 R N -2.190 118.395 120.500 0.141 0.000 2.225 291 R HA 0.068 4.408 4.340 0.001 0.000 0.194 291 R C 1.753 178.171 176.300 0.197 0.000 0.957 291 R CA 0.946 57.120 56.100 0.122 0.000 1.042 291 R CB -1.273 29.068 30.300 0.067 0.000 1.004 291 R HN 0.790 nan 8.270 nan 0.000 0.509 292 W N 2.215 123.538 121.300 0.039 0.000 2.425 292 W HA 0.032 4.693 4.660 0.001 0.000 0.277 292 W C 1.496 178.061 176.519 0.077 0.000 1.231 292 W CA 1.091 58.473 57.345 0.062 0.000 1.248 292 W CB 0.169 29.675 29.460 0.077 0.000 1.117 292 W HN 0.318 nan 8.180 nan 0.000 0.568 293 K N -0.153 120.252 120.400 0.009 0.000 1.987 293 K HA -0.254 4.067 4.320 0.001 0.000 0.216 293 K C 1.944 178.465 176.600 -0.131 0.000 1.051 293 K CA 2.507 58.694 56.287 -0.167 0.000 0.942 293 K CB -0.700 31.759 32.500 -0.068 0.000 0.722 293 K HN 0.130 nan 8.250 nan 0.000 0.444 294 M N 1.038 120.622 119.600 -0.027 0.000 2.202 294 M HA -0.196 4.284 4.480 0.001 0.000 0.262 294 M C 2.264 178.598 176.300 0.057 0.000 1.063 294 M CA 1.566 56.860 55.300 -0.011 0.000 1.097 294 M CB -0.310 32.320 32.600 0.050 0.000 1.382 294 M HN 0.181 nan 8.290 nan 0.000 0.413 295 Q N 0.713 120.587 119.800 0.123 0.000 1.942 295 Q HA -0.223 4.118 4.340 0.001 0.000 0.203 295 Q C 2.105 178.192 176.000 0.146 0.000 0.987 295 Q CA 1.822 57.762 55.803 0.228 0.000 0.844 295 Q CB -0.088 28.857 28.738 0.344 0.000 0.911 295 Q HN 0.383 nan 8.270 nan 0.000 0.423 296 K N 0.129 120.492 120.400 -0.062 0.000 2.148 296 K HA -0.330 3.991 4.320 0.001 0.000 0.213 296 K C 2.047 178.608 176.600 -0.066 0.000 1.050 296 K CA 2.060 58.242 56.287 -0.175 0.000 0.932 296 K CB -0.150 31.958 32.500 -0.653 0.000 0.717 296 K HN -0.040 nan 8.250 nan 0.000 0.462 297 K N 0.014 120.354 120.400 -0.101 0.000 2.001 297 K HA -0.166 4.155 4.320 0.001 0.000 0.208 297 K C 1.828 178.408 176.600 -0.033 0.000 1.048 297 K CA 1.718 57.940 56.287 -0.109 0.000 0.932 297 K CB -0.724 31.654 32.500 -0.203 0.000 0.715 297 K HN 0.167 nan 8.250 nan 0.000 0.437 298 Y N 0.607 120.937 120.300 0.049 0.000 2.256 298 Y HA -0.148 4.403 4.550 0.001 0.000 0.288 298 Y C 1.886 177.836 175.900 0.083 0.000 1.155 298 Y CA 1.080 59.229 58.100 0.083 0.000 1.203 298 Y CB -0.417 38.106 38.460 0.105 0.000 0.980 298 Y HN 0.016 nan 8.280 nan 0.000 0.530 299 L N -0.026 121.342 121.223 0.241 0.000 2.081 299 L HA -0.250 4.091 4.340 0.001 0.000 0.212 299 L C 1.773 178.733 176.870 0.149 0.000 1.080 299 L CA 1.842 56.798 54.840 0.194 0.000 0.754 299 L CB -0.978 41.201 42.059 0.199 0.000 0.893 299 L HN 0.160 nan 8.230 nan 0.000 0.433 300 D N -1.707 118.755 120.400 0.104 0.000 2.277 300 D HA -0.144 4.497 4.640 0.001 0.000 0.208 300 D C 2.130 178.470 176.300 0.067 0.000 0.962 300 D CA 0.463 54.504 54.000 0.068 0.000 0.865 300 D CB -0.054 40.760 40.800 0.024 0.000 0.939 300 D HN 0.411 nan 8.370 nan 0.000 0.510 301 Q N 0.156 120.013 119.800 0.095 0.000 2.297 301 Q HA -0.031 4.310 4.340 0.001 0.000 0.204 301 Q C 1.924 177.961 176.000 0.062 0.000 0.962 301 Q CA 0.620 56.475 55.803 0.087 0.000 0.879 301 Q CB 0.205 29.041 28.738 0.162 0.000 0.947 301 Q HN 0.402 nan 8.270 nan 0.000 0.462 302 I N -2.069 118.573 120.570 0.121 0.000 3.030 302 I HA -0.044 4.126 4.170 0.001 0.000 0.270 302 I C 1.258 177.481 176.117 0.177 0.000 1.211 302 I CA 0.235 61.639 61.300 0.173 0.000 1.479 302 I CB -0.297 37.846 38.000 0.237 0.000 1.105 302 I HN -0.058 nan 8.210 nan 0.000 0.447 303 D N 1.990 122.468 120.400 0.131 0.000 2.077 303 D HA -0.216 4.425 4.640 0.001 0.000 0.193 303 D C 2.059 178.407 176.300 0.080 0.000 0.989 303 D CA 1.746 55.819 54.000 0.121 0.000 0.831 303 D CB -0.044 40.813 40.800 0.096 0.000 0.979 303 D HN 0.299 nan 8.370 nan 0.000 0.449 304 E N 0.183 120.403 120.200 0.033 0.000 2.110 304 E HA -0.147 4.203 4.350 0.001 0.000 0.193 304 E C 1.895 178.459 176.600 -0.061 0.000 0.988 304 E CA 0.510 56.910 56.400 -0.001 0.000 0.804 304 E CB -0.306 29.389 29.700 -0.010 0.000 0.745 304 E HN 0.118 nan 8.360 nan 0.000 0.458 305 L N -0.447 120.677 121.223 -0.165 0.000 2.291 305 L HA 0.052 4.392 4.340 0.001 0.000 0.214 305 L C -0.307 176.174 176.870 -0.648 0.000 1.120 305 L CA 1.202 55.764 54.840 -0.464 0.000 0.799 305 L CB -0.031 41.615 42.059 -0.688 0.000 0.925 305 L HN 0.090 nan 8.230 nan 0.000 0.446 306 Y N -0.723 119.621 120.300 0.074 0.000 2.535 306 Y HA 0.291 4.841 4.550 0.001 0.000 0.341 306 Y C 1.011 177.075 175.900 0.275 0.000 1.041 306 Y CA -0.706 57.503 58.100 0.182 0.000 1.307 306 Y CB 0.609 39.050 38.460 -0.031 0.000 1.095 306 Y HN 0.082 nan 8.280 nan 0.000 0.534 307 E N 0.803 121.213 120.200 0.350 0.000 2.276 307 E HA -0.069 4.282 4.350 0.001 0.000 0.193 307 E C 0.030 176.735 176.600 0.174 0.000 0.983 307 E CA 0.806 57.334 56.400 0.214 0.000 0.861 307 E CB 0.392 30.161 29.700 0.114 0.000 0.817 307 E HN 0.745 nan 8.360 nan 0.000 0.485 308 D N -0.349 120.163 120.400 0.186 0.000 2.371 308 D HA 0.028 4.668 4.640 0.001 0.000 0.234 308 D C -0.663 175.327 176.300 -0.517 0.000 1.049 308 D CA 0.556 54.421 54.000 -0.224 0.000 0.907 308 D CB -0.088 40.449 40.800 -0.439 0.000 0.891 308 D HN 0.086 nan 8.370 nan 0.000 0.531 309 F N -0.368 119.649 119.950 0.112 0.000 2.576 309 F HA 0.306 4.834 4.527 0.001 0.000 0.313 309 F C 0.741 176.613 175.800 0.120 0.000 1.078 309 F CA -1.302 56.783 58.000 0.141 0.000 0.921 309 F CB 1.199 40.262 39.000 0.104 0.000 1.232 309 F HN -0.148 nan 8.300 nan 0.000 0.459 310 H N 1.293 120.500 119.070 0.228 0.000 2.815 310 H HA 0.402 4.958 4.556 0.001 0.000 0.350 310 H C -0.444 174.989 175.328 0.175 0.000 1.080 310 H CA -0.221 55.927 56.048 0.166 0.000 1.433 310 H CB 1.621 31.459 29.762 0.127 0.000 1.432 310 H HN 0.433 nan 8.280 nan 0.000 0.592 311 V N 0.668 120.734 119.914 0.253 0.000 2.325 311 V HA 0.248 4.369 4.120 0.001 0.000 0.280 311 V C -0.051 176.159 176.094 0.193 0.000 1.016 311 V CA -0.967 61.454 62.300 0.202 0.000 0.818 311 V CB 0.688 32.623 31.823 0.186 0.000 1.019 311 V HN 0.401 nan 8.190 nan 0.000 0.434 312 V N 4.819 124.829 119.914 0.159 0.000 2.353 312 V HA 0.421 4.541 4.120 0.001 0.000 0.264 312 V C 0.428 176.570 176.094 0.080 0.000 1.049 312 V CA -0.720 61.663 62.300 0.138 0.000 0.896 312 V CB 0.481 32.360 31.823 0.093 0.000 1.025 312 V HN 0.815 nan 8.190 nan 0.000 0.475 313 K N 6.013 126.456 120.400 0.071 0.000 2.310 313 K HA 0.497 4.818 4.320 0.001 0.000 0.290 313 K C -0.580 175.783 176.600 -0.396 0.000 1.077 313 K CA -0.305 55.922 56.287 -0.101 0.000 0.922 313 K CB 1.035 33.500 32.500 -0.059 0.000 1.057 313 K HN 0.469 nan 8.250 nan 0.000 0.479 314 M N 4.342 123.820 119.600 -0.205 0.000 2.294 314 M HA 0.311 4.792 4.480 0.001 0.000 0.335 314 M C -2.104 174.099 176.300 -0.160 0.000 1.079 314 M CA -2.519 52.649 55.300 -0.220 0.000 0.982 314 M CB 1.387 33.923 32.600 -0.106 0.000 1.651 314 M HN 0.172 nan 8.290 nan 0.000 0.437 315 P HA 0.218 nan 4.420 nan 0.000 0.335 315 P C -0.745 176.544 177.300 -0.019 0.000 1.416 315 P CA 0.080 63.020 63.100 -0.267 0.000 0.828 315 P CB 0.228 31.803 31.700 -0.208 0.000 1.966 321 I N -0.982 119.477 120.570 -0.185 0.000 3.327 321 I HA 0.389 4.559 4.170 0.001 0.000 0.280 321 I C 0.611 176.662 176.117 -0.109 0.000 1.207 321 I CA -0.308 60.904 61.300 -0.146 0.000 1.280 321 I CB 0.630 38.533 38.000 -0.162 0.000 1.417 321 I HN 0.454 nan 8.210 nan 0.000 0.639 322 R N 0.669 121.121 120.500 -0.080 0.000 2.725 322 R HA 0.277 4.618 4.340 0.001 0.000 0.207 322 R C 0.576 176.855 176.300 -0.035 0.000 0.924 322 R CA 0.427 56.490 56.100 -0.061 0.000 1.098 322 R CB 0.191 30.465 30.300 -0.043 0.000 1.602 322 R HN 0.899 nan 8.270 nan 0.000 0.615 323 G N 0.505 109.294 108.800 -0.019 0.000 2.569 323 G HA2 0.107 4.067 3.960 0.001 0.000 0.249 323 G HA3 0.107 4.067 3.960 0.001 0.000 0.249 323 G C 0.729 175.652 174.900 0.038 0.000 1.216 323 G CA -0.493 44.618 45.100 0.018 0.000 0.845 323 G HN 0.106 nan 8.290 nan 0.000 0.568 324 L N 0.871 122.154 121.223 0.099 0.000 2.027 324 L HA -0.111 4.229 4.340 0.001 0.000 0.206 324 L C 2.433 179.371 176.870 0.112 0.000 1.074 324 L CA 1.411 56.350 54.840 0.166 0.000 0.745 324 L CB -0.243 41.939 42.059 0.206 0.000 0.898 324 L HN 0.601 nan 8.230 nan 0.000 0.433 325 N N 0.350 119.098 118.700 0.080 0.000 2.080 325 N HA -0.210 4.531 4.740 0.001 0.000 0.189 325 N C 1.417 176.964 175.510 0.061 0.000 1.036 325 N CA 1.792 54.881 53.050 0.064 0.000 0.846 325 N CB -1.118 37.399 38.487 0.050 0.000 1.015 325 N HN 0.465 nan 8.380 nan 0.000 0.423 326 N N 0.793 119.521 118.700 0.047 0.000 2.060 326 N HA -0.173 4.567 4.740 0.001 0.000 0.195 326 N C 1.670 177.216 175.510 0.060 0.000 1.028 326 N CA 0.787 53.862 53.050 0.041 0.000 0.861 326 N CB -0.188 38.301 38.487 0.003 0.000 1.029 326 N HN 0.035 nan 8.380 nan 0.000 0.428 327 L N 1.112 122.356 121.223 0.035 0.000 2.056 327 L HA -0.089 4.251 4.340 0.001 0.000 0.207 327 L C 2.202 179.128 176.870 0.092 0.000 1.078 327 L CA 1.765 56.625 54.840 0.033 0.000 0.749 327 L CB -0.904 41.106 42.059 -0.081 0.000 0.901 327 L HN 0.078 nan 8.230 nan 0.000 0.433 328 T N -0.620 113.984 114.554 0.084 0.000 2.821 328 T HA -0.164 4.186 4.350 0.001 0.000 0.267 328 T C 1.872 176.601 174.700 0.048 0.000 1.046 328 T CA 1.356 63.499 62.100 0.071 0.000 1.139 328 T CB -0.040 68.869 68.868 0.067 0.000 0.871 328 T HN 0.331 nan 8.240 nan 0.000 0.454 329 K N 0.111 120.552 120.400 0.069 0.000 2.097 329 K HA 0.002 4.323 4.320 0.001 0.000 0.205 329 K C 1.913 178.577 176.600 0.107 0.000 1.050 329 K CA 1.025 57.339 56.287 0.046 0.000 0.938 329 K CB -0.278 32.277 32.500 0.091 0.000 0.718 329 K HN 0.341 nan 8.250 nan 0.000 0.442 330 F N 1.830 121.815 119.950 0.059 0.000 2.407 330 F HA -0.171 4.356 4.527 0.001 0.000 0.299 330 F C 2.240 178.100 175.800 0.100 0.000 1.097 330 F CA 0.933 59.017 58.000 0.141 0.000 1.422 330 F CB 0.140 39.188 39.000 0.081 0.000 1.067 330 F HN -0.007 nan 8.300 nan 0.000 0.539 331 S N -0.330 115.391 115.700 0.035 0.000 2.387 331 S HA -0.287 4.184 4.470 0.001 0.000 0.226 331 S C 1.994 176.521 174.600 -0.122 0.000 1.026 331 S CA 1.006 59.170 58.200 -0.060 0.000 0.972 331 S CB -0.888 62.299 63.200 -0.021 0.000 0.814 331 S HN 0.665 nan 8.310 nan 0.000 0.477 332 Q N 0.276 119.973 119.800 -0.171 0.000 2.268 332 Q HA -0.184 4.157 4.340 0.001 0.000 0.210 332 Q C 1.180 176.973 176.000 -0.345 0.000 0.988 332 Q CA 1.511 57.143 55.803 -0.285 0.000 0.883 332 Q CB -0.301 28.191 28.738 -0.411 0.000 0.911 332 Q HN 0.616 nan 8.270 nan 0.000 0.430 333 F N -0.325 119.561 119.950 -0.107 0.000 2.664 333 F HA 0.007 4.535 4.527 0.001 0.000 0.296 333 F C 1.714 177.443 175.800 -0.119 0.000 1.125 333 F CA 0.088 58.031 58.000 -0.096 0.000 1.444 333 F CB -0.172 38.729 39.000 -0.165 0.000 1.114 333 F HN 0.145 nan 8.300 nan 0.000 0.576 334 L N 0.602 121.796 121.223 -0.048 0.000 2.056 334 L HA -0.160 4.180 4.340 0.001 0.000 0.207 334 L C 2.004 178.876 176.870 0.003 0.000 1.078 334 L CA 1.877 56.682 54.840 -0.059 0.000 0.749 334 L CB -1.128 40.870 42.059 -0.102 0.000 0.901 334 L HN 0.177 nan 8.230 nan 0.000 0.433 335 N N -0.425 118.265 118.700 -0.017 0.000 2.143 335 N HA -0.130 4.611 4.740 0.001 0.000 0.190 335 N C 0.523 176.085 175.510 0.087 0.000 1.058 335 N CA 0.728 53.777 53.050 -0.001 0.000 0.860 335 N CB -0.280 38.155 38.487 -0.086 0.000 1.044 335 N HN -0.043 nan 8.380 nan 0.000 0.445 336 K N 2.389 122.830 120.400 0.068 0.000 2.395 336 K HA -0.071 4.249 4.320 0.001 0.000 0.283 336 K C -0.815 175.880 176.600 0.160 0.000 1.068 336 K CA 0.153 56.502 56.287 0.103 0.000 1.039 336 K CB -0.361 32.164 32.500 0.042 0.000 0.924 336 K HN 0.428 nan 8.250 nan 0.000 0.468 337 E N 5.149 125.439 120.200 0.149 0.000 3.102 337 E HA -0.210 4.140 4.350 0.001 0.000 0.235 337 E C -0.359 176.319 176.600 0.130 0.000 0.995 337 E CA 0.301 56.788 56.400 0.145 0.000 0.950 337 E CB -0.095 29.623 29.700 0.031 0.000 0.905 337 E HN 0.390 nan 8.360 nan 0.000 0.553 338 Y N 3.313 123.729 120.300 0.193 0.000 2.709 338 Y HA 0.032 4.582 4.550 0.001 0.000 0.348 338 Y C 0.062 176.010 175.900 0.079 0.000 1.267 338 Y CA -0.486 57.745 58.100 0.218 0.000 1.486 338 Y CB 0.489 38.952 38.460 0.004 0.000 1.356 338 Y HN 0.369 nan 8.280 nan 0.000 0.639 339 N N 2.447 121.086 118.700 -0.103 0.000 2.503 339 N HA 0.241 4.981 4.740 0.001 0.000 0.287 339 N C -2.772 172.711 175.510 -0.045 0.000 1.096 339 N CA -2.164 50.749 53.050 -0.228 0.000 0.936 339 N CB 2.204 40.618 38.487 -0.123 0.000 1.570 339 N HN 0.303 nan 8.380 nan 0.000 0.504 340 P HA -0.069 nan 4.420 nan 0.000 0.227 340 P C 1.303 178.627 177.300 0.039 0.000 1.145 340 P CA 0.797 63.910 63.100 0.022 0.000 0.769 340 P CB 0.121 31.785 31.700 -0.061 0.000 0.769 341 I N -4.775 115.810 120.570 0.025 0.000 2.429 341 I HA -0.045 4.126 4.170 0.001 0.000 0.247 341 I C 1.773 177.935 176.117 0.075 0.000 1.099 341 I CA 1.554 62.879 61.300 0.042 0.000 1.422 341 I CB -1.536 36.480 38.000 0.026 0.000 1.112 341 I HN -0.273 nan 8.210 nan 0.000 0.430 342 T N 0.704 115.319 114.554 0.101 0.000 2.542 342 T HA -0.189 4.161 4.350 0.001 0.000 0.257 342 T C 1.444 176.258 174.700 0.190 0.000 1.111 342 T CA 2.118 64.326 62.100 0.179 0.000 1.203 342 T CB -0.719 68.320 68.868 0.285 0.000 0.866 342 T HN 0.473 nan 8.240 nan 0.000 0.399 343 D N 0.435 120.903 120.400 0.113 0.000 3.000 343 D HA -0.240 4.401 4.640 0.001 0.000 0.196 343 D C 2.033 178.364 176.300 0.051 0.000 1.110 343 D CA 2.036 55.983 54.000 -0.089 0.000 0.873 343 D CB -0.707 40.107 40.800 0.025 0.000 0.948 343 D HN 0.417 nan 8.370 nan 0.000 0.496 344 G N 0.116 108.976 108.800 0.101 0.000 2.679 344 G HA2 -0.373 3.587 3.960 0.001 0.000 0.217 344 G HA3 -0.373 3.587 3.960 0.001 0.000 0.217 344 G C 1.355 176.365 174.900 0.182 0.000 1.267 344 G CA 1.749 46.932 45.100 0.139 0.000 0.799 344 G HN 0.390 nan 8.290 nan 0.000 0.606 345 K N 0.016 120.497 120.400 0.136 0.000 2.147 345 K HA 0.037 4.357 4.320 0.001 0.000 0.205 345 K C 2.360 179.057 176.600 0.161 0.000 1.049 345 K CA 1.142 57.498 56.287 0.115 0.000 0.936 345 K CB -0.374 32.168 32.500 0.070 0.000 0.722 345 K HN 0.260 nan 8.250 nan 0.000 0.446 346 V N 1.451 121.482 119.914 0.196 0.000 2.488 346 V HA -0.133 3.988 4.120 0.001 0.000 0.246 346 V C 2.004 178.230 176.094 0.220 0.000 1.046 346 V CA 1.148 63.591 62.300 0.238 0.000 1.053 346 V CB -0.283 31.781 31.823 0.401 0.000 0.679 346 V HN 0.265 nan 8.190 nan 0.000 0.458 347 I N -1.348 119.326 120.570 0.174 0.000 2.876 347 I HA -0.082 4.089 4.170 0.001 0.000 0.264 347 I C 2.254 178.405 176.117 0.057 0.000 1.204 347 I CA 1.124 62.481 61.300 0.095 0.000 1.485 347 I CB -1.288 36.711 38.000 -0.001 0.000 1.103 347 I HN 0.287 nan 8.210 nan 0.000 0.446 348 Y N 2.232 122.532 120.300 0.000 0.000 2.224 348 Y HA -0.256 4.295 4.550 0.001 0.000 0.289 348 Y C 2.744 178.640 175.900 -0.006 0.000 1.146 348 Y CA 2.189 60.278 58.100 -0.018 0.000 1.182 348 Y CB -0.015 38.437 38.460 -0.013 0.000 0.983 348 Y HN 0.330 nan 8.280 nan 0.000 0.524 349 E N -0.317 120.004 120.200 0.201 0.000 2.107 349 E HA -0.167 4.184 4.350 0.001 0.000 0.191 349 E C 1.939 178.586 176.600 0.080 0.000 0.982 349 E CA 1.058 57.534 56.400 0.127 0.000 0.809 349 E CB -0.389 29.378 29.700 0.112 0.000 0.756 349 E HN 0.517 nan 8.360 nan 0.000 0.459 350 L N 0.552 121.821 121.223 0.076 0.000 2.291 350 L HA -0.072 4.269 4.340 0.001 0.000 0.214 350 L C 2.140 179.005 176.870 -0.008 0.000 1.120 350 L CA 0.923 55.791 54.840 0.047 0.000 0.799 350 L CB -0.061 42.048 42.059 0.083 0.000 0.925 350 L HN 0.168 nan 8.230 nan 0.000 0.446 351 E N -0.571 119.608 120.200 -0.036 0.000 2.060 351 E HA -0.200 4.151 4.350 0.001 0.000 0.189 351 E C 1.537 178.108 176.600 -0.048 0.000 0.974 351 E CA 0.640 56.994 56.400 -0.076 0.000 0.808 351 E CB -0.027 29.591 29.700 -0.136 0.000 0.768 351 E HN 0.298 nan 8.360 nan 0.000 0.453 352 D N 0.751 121.140 120.400 -0.020 0.000 2.411 352 D HA -0.166 4.474 4.640 0.001 0.000 0.226 352 D C 1.350 177.652 176.300 0.004 0.000 0.988 352 D CA 0.634 54.636 54.000 0.003 0.000 0.938 352 D CB 0.272 41.098 40.800 0.044 0.000 0.883 352 D HN -0.033 nan 8.370 nan 0.000 0.525 353 K N 0.565 120.964 120.400 -0.001 0.000 2.021 353 K HA -0.034 4.287 4.320 0.001 0.000 0.205 353 K C 1.414 178.007 176.600 -0.012 0.000 1.047 353 K CA 0.703 56.990 56.287 -0.001 0.000 0.943 353 K CB -0.167 32.334 32.500 0.002 0.000 0.725 353 K HN 0.358 nan 8.250 nan 0.000 0.439 354 E N 0.555 120.740 120.200 -0.026 0.000 2.320 354 E HA 0.114 4.465 4.350 0.001 0.000 0.189 354 E C 0.167 176.750 176.600 -0.027 0.000 1.100 354 E CA 0.095 56.477 56.400 -0.031 0.000 1.009 354 E CB -0.158 29.514 29.700 -0.048 0.000 1.145 354 E HN 0.394 nan 8.360 nan 0.000 0.454 355 G N 1.852 110.640 108.800 -0.021 0.000 2.323 355 G HA2 -0.288 3.673 3.960 0.001 0.000 0.292 355 G HA3 -0.288 3.673 3.960 0.001 0.000 0.292 355 G C 0.123 175.009 174.900 -0.024 0.000 1.040 355 G CA 0.481 45.571 45.100 -0.016 0.000 0.942 355 G HN 0.243 nan 8.290 nan 0.000 0.506 366 H N 1.309 120.406 119.070 0.046 0.000 1.623 366 H HA 0.267 4.823 4.556 0.001 0.000 0.313 366 H C 0.235 175.523 175.328 -0.068 0.000 2.094 366 H CA 2.118 58.124 56.048 -0.069 0.000 1.296 366 H CB 0.293 29.989 29.762 -0.110 0.000 1.646 366 H HN 0.601 nan 8.280 nan 0.000 0.430 367 H N -3.010 115.566 119.070 -0.822 0.000 2.785 367 H HA 0.160 4.717 4.556 0.001 0.000 0.261 367 H C -1.633 173.247 175.328 -0.748 0.000 1.218 367 H CA -0.194 55.457 56.048 -0.661 0.000 1.884 367 H CB -1.224 28.432 29.762 -0.177 0.000 1.815 367 H HN 0.755 nan 8.280 nan 0.000 0.481 368 H N 1.265 120.242 119.070 -0.156 0.000 2.850 368 H HA 0.834 5.390 4.556 0.001 0.000 0.297 368 H C 0.058 175.399 175.328 0.022 0.000 1.508 368 H CA -0.205 55.788 56.048 -0.092 0.000 1.513 368 H CB 1.439 31.148 29.762 -0.088 0.000 1.803 368 H HN 0.973 nan 8.280 nan 0.000 0.830 369 H N 0.000 119.190 119.070 0.200 0.000 2.539 369 H HA 0.000 4.556 4.556 0.001 0.000 0.296 369 H CA 0.000 56.089 56.048 0.069 0.000 1.023 369 H CB 0.000 29.745 29.762 -0.029 0.000 1.292 369 H HN 0.000 nan 8.280 nan 0.000 0.496