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 2vvj_1_A DATA FIRST_RESID 2 DATA SEQUENCE SAIKPDMKIN LRMEGNVNGH HFVIDGDGTG KPFEGKQSMD LEVKEGGPLP DATA SEQUENCE FAFDILTTAX XXXNRVFAEY PDHIQDYFKQ SFPKGYSWER SLTFEDGGIC DATA SEQUENCE IARNDITMEG DTFYNKVRFH GVNFPANGPV MQKKTLKWEP STEKMYVRDG DATA SEQUENCE VLTGDITMAL LLEGNAHYRC DSRTTYKAKE KGVKLPGYHL VDHCIEILSH DATA SEQUENCE DKDYNKVKLY EHAVAHSGLP D 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.640 174.600 0.066 0.000 1.055 2 S CA 0.000 58.241 58.200 0.069 0.000 1.107 2 S CB 0.000 63.226 63.200 0.043 0.000 0.593 3 A N 0.016 122.881 122.820 0.075 0.000 1.968 3 A HA 0.356 4.674 4.320 -0.004 0.000 0.217 3 A C 0.742 178.333 177.584 0.012 0.000 1.169 3 A CA 1.180 53.254 52.037 0.061 0.000 0.638 3 A CB -0.371 18.703 19.000 0.123 0.000 0.812 3 A HN 0.737 nan 8.150 nan 0.000 0.446 4 I N 1.065 121.666 120.570 0.052 0.000 2.312 4 I HA 0.282 4.450 4.170 -0.004 0.000 0.291 4 I C -0.455 175.736 176.117 0.124 0.000 1.031 4 I CA -0.216 61.082 61.300 -0.003 0.000 1.293 4 I CB 0.627 38.580 38.000 -0.078 0.000 1.403 4 I HN 0.101 nan 8.210 nan 0.000 0.484 5 K N 7.744 128.173 120.400 0.048 0.000 2.118 5 K HA 0.439 4.756 4.320 -0.004 0.000 0.254 5 K C -1.650 175.081 176.600 0.218 0.000 0.961 5 K CA -1.364 55.004 56.287 0.135 0.000 0.876 5 K CB 0.579 33.101 32.500 0.037 0.000 1.077 5 K HN 0.149 nan 8.250 nan 0.000 0.440 6 P HA -0.145 nan 4.420 nan 0.000 0.216 6 P C -0.739 176.685 177.300 0.206 0.000 1.150 6 P CA 1.364 64.658 63.100 0.323 0.000 0.837 6 P CB 0.319 32.142 31.700 0.204 0.000 0.786 7 D N -0.487 119.994 120.400 0.135 0.000 2.505 7 D HA 0.343 4.981 4.640 -0.004 0.000 0.250 7 D C -0.064 176.285 176.300 0.082 0.000 1.164 7 D CA -0.027 54.042 54.000 0.114 0.000 0.870 7 D CB 1.384 42.234 40.800 0.085 0.000 1.160 7 D HN 0.014 nan 8.370 nan 0.000 0.549 8 M N 1.086 120.761 119.600 0.125 0.000 2.644 8 M HA 0.377 4.854 4.480 -0.004 0.000 0.304 8 M C -0.123 176.241 176.300 0.108 0.000 1.215 8 M CA -0.797 54.545 55.300 0.069 0.000 0.871 8 M CB 3.036 35.645 32.600 0.013 0.000 1.740 8 M HN -0.145 nan 8.290 nan 0.000 0.464 9 K N 1.443 121.850 120.400 0.012 0.000 2.095 9 K HA 0.793 5.110 4.320 -0.004 0.000 0.252 9 K C -1.155 175.470 176.600 0.042 0.000 0.977 9 K CA -0.525 55.767 56.287 0.007 0.000 0.900 9 K CB 1.582 34.051 32.500 -0.052 0.000 1.060 9 K HN 0.511 nan 8.250 nan 0.000 0.449 10 I N 1.139 121.725 120.570 0.027 0.000 2.512 10 I HA 0.223 4.390 4.170 -0.004 0.000 0.287 10 I C -0.701 175.395 176.117 -0.034 0.000 1.069 10 I CA -0.740 60.593 61.300 0.056 0.000 1.056 10 I CB 1.742 39.805 38.000 0.104 0.000 1.229 10 I HN 0.542 nan 8.210 nan 0.000 0.429 11 N N 7.293 125.919 118.700 -0.123 0.000 2.361 11 N HA 0.750 5.488 4.740 -0.004 0.000 0.302 11 N C -1.835 173.702 175.510 0.045 0.000 1.074 11 N CA -0.428 52.582 53.050 -0.066 0.000 0.850 11 N CB 2.785 41.182 38.487 -0.150 0.000 1.228 11 N HN 0.662 nan 8.380 nan 0.000 0.491 12 L N 2.034 123.310 121.223 0.088 0.000 2.505 12 L HA 0.538 4.875 4.340 -0.004 0.000 0.259 12 L C -1.564 175.371 176.870 0.108 0.000 0.952 12 L CA -0.730 54.175 54.840 0.109 0.000 0.840 12 L CB 2.087 44.208 42.059 0.105 0.000 1.358 12 L HN 0.647 nan 8.230 nan 0.000 0.409 13 R N 5.080 125.641 120.500 0.101 0.000 2.514 13 R HA 0.606 4.943 4.340 -0.004 0.000 0.296 13 R C -1.678 174.663 176.300 0.069 0.000 1.012 13 R CA -0.597 55.555 56.100 0.087 0.000 0.897 13 R CB 1.771 32.118 30.300 0.080 0.000 1.184 13 R HN 0.800 nan 8.270 nan 0.000 0.440 14 M N 3.611 123.257 119.600 0.077 0.000 2.294 14 M HA 0.417 4.895 4.480 -0.004 0.000 0.335 14 M C -1.280 175.018 176.300 -0.004 0.000 1.079 14 M CA -0.287 55.050 55.300 0.061 0.000 0.982 14 M CB 1.741 34.414 32.600 0.122 0.000 1.651 14 M HN 0.680 nan 8.290 nan 0.000 0.437 15 E N 2.673 122.814 120.200 -0.099 0.000 2.238 15 E HA 0.780 5.127 4.350 -0.004 0.000 0.267 15 E C -0.681 175.610 176.600 -0.516 0.000 0.887 15 E CA -0.766 55.469 56.400 -0.276 0.000 0.769 15 E CB 2.507 32.132 29.700 -0.124 0.000 1.187 15 E HN 0.942 nan 8.360 nan 0.000 0.416 16 G N 1.663 109.815 108.800 -1.081 0.000 2.606 16 G HA2 0.341 4.299 3.960 -0.004 0.000 0.300 16 G HA3 0.341 4.299 3.960 -0.004 0.000 0.300 16 G C -1.605 172.617 174.900 -1.131 0.000 1.360 16 G CA -0.512 43.853 45.100 -1.225 0.000 0.783 16 G HN 0.358 nan 8.290 nan 0.000 0.484 17 N N -0.567 117.843 118.700 -0.483 0.000 2.542 17 N HA 0.457 5.195 4.740 -0.004 0.000 0.288 17 N C -1.792 173.883 175.510 0.274 0.000 1.115 17 N CA -0.206 52.885 53.050 0.069 0.000 0.924 17 N CB 2.193 40.801 38.487 0.202 0.000 1.526 17 N HN 0.385 nan 8.380 nan 0.000 0.515 18 V N 3.768 123.890 119.914 0.346 0.000 2.487 18 V HA 0.382 4.499 4.120 -0.004 0.000 0.298 18 V C 0.277 176.470 176.094 0.166 0.000 1.028 18 V CA -0.664 61.705 62.300 0.114 0.000 0.860 18 V CB 1.291 32.771 31.823 -0.571 0.000 0.991 18 V HN 0.805 nan 8.190 nan 0.000 0.427 19 N N 3.800 122.614 118.700 0.191 0.000 2.708 19 N HA -0.221 4.516 4.740 -0.004 0.000 0.249 19 N C 1.125 176.754 175.510 0.199 0.000 1.097 19 N CA 1.924 55.087 53.050 0.189 0.000 0.710 19 N CB -0.990 37.608 38.487 0.184 0.000 1.032 19 N HN 1.486 nan 8.380 nan 0.000 0.551 20 G N -1.785 107.140 108.800 0.209 0.000 2.217 20 G HA2 -0.358 3.599 3.960 -0.004 0.000 0.246 20 G HA3 -0.358 3.599 3.960 -0.004 0.000 0.246 20 G C -0.116 174.932 174.900 0.247 0.000 0.990 20 G CA 0.447 45.664 45.100 0.195 0.000 0.627 20 G HN 0.829 nan 8.290 nan 0.000 0.522 21 H N 0.413 119.624 119.070 0.236 0.000 2.705 21 H HA 0.585 5.138 4.556 -0.004 0.000 0.291 21 H C 0.475 176.040 175.328 0.394 0.000 1.085 21 H CA -0.364 55.864 56.048 0.301 0.000 1.357 21 H CB 0.186 30.149 29.762 0.335 0.000 1.419 21 H HN 0.462 nan 8.280 nan 0.000 0.462 22 H N 5.204 124.285 119.070 0.019 0.000 2.652 22 H HA 0.316 4.869 4.556 -0.005 0.000 0.349 22 H C -1.007 174.435 175.328 0.190 0.000 1.099 22 H CA 0.021 56.089 56.048 0.034 0.000 1.417 22 H CB 0.217 29.950 29.762 -0.049 0.000 1.457 22 H HN 0.531 nan 8.280 nan 0.000 0.568 23 F N 1.618 121.248 119.950 -0.533 0.000 2.668 23 F HA 0.619 5.143 4.527 -0.004 0.000 0.309 23 F C -2.114 173.465 175.800 -0.368 0.000 1.117 23 F CA -1.197 56.642 58.000 -0.269 0.000 0.951 23 F CB 0.694 39.726 39.000 0.054 0.000 1.323 23 F HN 0.298 nan 8.300 nan 0.000 0.451 24 V N 3.098 123.039 119.914 0.044 0.000 2.638 24 V HA 0.604 4.721 4.120 -0.004 0.000 0.306 24 V C -0.540 175.661 176.094 0.179 0.000 1.052 24 V CA -0.713 61.617 62.300 0.049 0.000 0.885 24 V CB 1.899 33.755 31.823 0.054 0.000 0.999 24 V HN 0.759 nan 8.190 nan 0.000 0.424 25 I N 3.171 123.848 120.570 0.178 0.000 2.499 25 I HA 0.488 4.656 4.170 -0.004 0.000 0.288 25 I C -1.261 174.940 176.117 0.140 0.000 1.048 25 I CA -0.516 60.895 61.300 0.185 0.000 1.062 25 I CB 2.354 40.491 38.000 0.229 0.000 1.238 25 I HN 0.492 nan 8.210 nan 0.000 0.426 26 D N 4.186 124.661 120.400 0.125 0.000 2.181 26 D HA 0.655 5.293 4.640 -0.004 0.000 0.248 26 D C -0.047 176.317 176.300 0.106 0.000 1.020 26 D CA -0.056 54.007 54.000 0.106 0.000 0.891 26 D CB 2.335 43.188 40.800 0.089 0.000 1.187 26 D HN 0.703 nan 8.370 nan 0.000 0.443 27 G N 0.331 109.190 108.800 0.097 0.000 2.591 27 G HA2 0.471 4.429 3.960 -0.004 0.000 0.306 27 G HA3 0.471 4.429 3.960 -0.004 0.000 0.306 27 G C -1.500 173.438 174.900 0.063 0.000 1.334 27 G CA -0.538 44.614 45.100 0.087 0.000 0.981 27 G HN 0.339 nan 8.290 nan 0.000 0.491 28 D N 0.613 121.042 120.400 0.048 0.000 2.788 28 D HA 0.604 5.242 4.640 -0.004 0.000 0.247 28 D C -0.043 176.268 176.300 0.019 0.000 1.236 28 D CA -0.240 53.778 54.000 0.029 0.000 0.898 28 D CB 2.063 42.879 40.800 0.027 0.000 1.401 28 D HN 0.687 nan 8.370 nan 0.000 0.549 29 G N 0.993 109.797 108.800 0.007 0.000 2.788 29 G HA2 0.707 4.664 3.960 -0.004 0.000 0.293 29 G HA3 0.707 4.664 3.960 -0.004 0.000 0.293 29 G C -0.981 173.911 174.900 -0.014 0.000 1.392 29 G CA -0.532 44.563 45.100 -0.008 0.000 0.810 29 G HN 0.448 nan 8.290 nan 0.000 0.508 30 T N -3.252 111.283 114.554 -0.033 0.000 2.896 30 T HA 0.855 5.202 4.350 -0.004 0.000 0.297 30 T C -0.134 174.513 174.700 -0.089 0.000 1.108 30 T CA -0.103 61.988 62.100 -0.014 0.000 1.004 30 T CB 2.027 70.905 68.868 0.016 0.000 1.159 30 T HN 1.889 nan 8.240 nan 0.000 0.499 31 G N 0.363 109.158 108.800 -0.008 0.000 2.660 31 G HA2 0.623 4.580 3.960 -0.004 0.000 0.290 31 G HA3 0.623 4.580 3.960 -0.004 0.000 0.290 31 G C -1.884 173.192 174.900 0.293 0.000 1.432 31 G CA -1.130 43.947 45.100 -0.038 0.000 0.807 31 G HN 0.745 nan 8.290 nan 0.000 0.485 32 K N 1.734 122.317 120.400 0.304 0.000 2.530 32 K HA 0.303 4.621 4.320 -0.004 0.000 0.230 32 K C -1.957 174.821 176.600 0.296 0.000 1.002 32 K CA -1.702 54.752 56.287 0.278 0.000 1.014 32 K CB 2.851 35.465 32.500 0.189 0.000 1.286 32 K HN 0.087 nan 8.250 nan 0.000 0.480 33 P HA -0.175 nan 4.420 nan 0.000 0.216 33 P C 0.477 177.650 177.300 -0.212 0.000 1.153 33 P CA 1.363 64.312 63.100 -0.252 0.000 0.858 33 P CB 0.117 31.411 31.700 -0.676 0.000 0.789 34 F N -0.746 119.264 119.950 0.099 0.000 2.661 34 F HA 0.017 4.542 4.527 -0.004 0.000 0.298 34 F C 1.964 177.829 175.800 0.107 0.000 1.137 34 F CA 0.804 58.859 58.000 0.092 0.000 1.454 34 F CB -0.509 38.533 39.000 0.070 0.000 1.103 34 F HN -0.015 nan 8.300 nan 0.000 0.577 35 E N -0.447 119.902 120.200 0.248 0.000 2.476 35 E HA 0.170 4.518 4.350 -0.004 0.000 0.199 35 E C 1.469 178.184 176.600 0.191 0.000 1.021 35 E CA 0.348 56.863 56.400 0.191 0.000 0.907 35 E CB 0.397 30.182 29.700 0.141 0.000 0.974 35 E HN 0.293 nan 8.360 nan 0.000 0.489 36 G N 2.567 111.489 108.800 0.204 0.000 2.246 36 G HA2 -0.308 3.649 3.960 -0.004 0.000 0.273 36 G HA3 -0.308 3.649 3.960 -0.004 0.000 0.273 36 G C -0.224 174.805 174.900 0.215 0.000 1.055 36 G CA 0.605 45.840 45.100 0.225 0.000 0.851 36 G HN 0.112 nan 8.290 nan 0.000 0.500 37 K N -0.143 120.338 120.400 0.135 0.000 2.378 37 K HA 0.651 4.969 4.320 -0.004 0.000 0.252 37 K C 0.056 176.566 176.600 -0.150 0.000 0.931 37 K CA -0.754 55.499 56.287 -0.057 0.000 0.794 37 K CB 1.828 34.305 32.500 -0.038 0.000 1.181 37 K HN 0.559 nan 8.250 nan 0.000 0.425 38 Q N -0.197 119.386 119.800 -0.362 0.000 2.435 38 Q HA 0.636 4.974 4.340 -0.004 0.000 0.282 38 Q C -1.425 174.425 176.000 -0.250 0.000 1.020 38 Q CA -1.037 54.497 55.803 -0.448 0.000 0.820 38 Q CB 2.136 30.325 28.738 -0.915 0.000 1.436 38 Q HN 0.600 nan 8.270 nan 0.000 0.395 39 S N 1.548 117.184 115.700 -0.107 0.000 2.588 39 S HA 0.851 5.319 4.470 -0.004 0.000 0.275 39 S C -0.831 173.764 174.600 -0.008 0.000 1.130 39 S CA -0.817 57.405 58.200 0.036 0.000 0.855 39 S CB 2.107 65.417 63.200 0.184 0.000 1.116 39 S HN 0.846 nan 8.310 nan 0.000 0.472 40 M N 1.793 121.412 119.600 0.031 0.000 2.421 40 M HA 0.419 4.896 4.480 -0.004 0.000 0.287 40 M C -2.303 174.026 176.300 0.048 0.000 1.183 40 M CA -0.336 54.982 55.300 0.029 0.000 0.916 40 M CB 2.036 34.656 32.600 0.033 0.000 1.701 40 M HN 0.764 nan 8.290 nan 0.000 0.470 41 D N 5.249 125.672 120.400 0.038 0.000 2.280 41 D HA 0.476 5.114 4.640 -0.004 0.000 0.243 41 D C -0.966 175.365 176.300 0.052 0.000 1.129 41 D CA 0.037 54.057 54.000 0.033 0.000 0.848 41 D CB 1.434 42.245 40.800 0.017 0.000 1.107 41 D HN 0.521 nan 8.370 nan 0.000 0.471 42 L N 1.710 122.968 121.223 0.058 0.000 2.334 42 L HA 0.449 4.786 4.340 -0.004 0.000 0.276 42 L C 0.273 177.186 176.870 0.071 0.000 1.014 42 L CA -0.595 54.306 54.840 0.102 0.000 0.815 42 L CB 1.988 44.163 42.059 0.194 0.000 1.268 42 L HN 0.223 nan 8.230 nan 0.000 0.428 43 E N 1.586 121.844 120.200 0.098 0.000 2.260 43 E HA 0.328 4.675 4.350 -0.004 0.000 0.266 43 E C -1.486 175.182 176.600 0.114 0.000 0.887 43 E CA -0.668 55.779 56.400 0.078 0.000 0.777 43 E CB 2.432 32.165 29.700 0.055 0.000 1.205 43 E HN 0.279 nan 8.360 nan 0.000 0.414 44 V N 5.964 125.948 119.914 0.117 0.000 2.446 44 V HA 0.031 4.149 4.120 -0.004 0.000 0.276 44 V C 1.088 177.247 176.094 0.108 0.000 1.030 44 V CA 0.190 62.572 62.300 0.136 0.000 1.033 44 V CB 0.821 32.719 31.823 0.125 0.000 0.993 44 V HN 0.645 nan 8.190 nan 0.000 0.477 45 K N 3.062 123.532 120.400 0.117 0.000 2.276 45 K HA 0.260 4.577 4.320 -0.004 0.000 0.198 45 K C 0.429 177.092 176.600 0.105 0.000 1.052 45 K CA 0.560 56.906 56.287 0.097 0.000 0.984 45 K CB 0.665 33.220 32.500 0.091 0.000 0.836 45 K HN 0.692 nan 8.250 nan 0.000 0.490 46 E N -0.930 119.348 120.200 0.131 0.000 2.314 46 E HA 0.413 4.761 4.350 -0.004 0.000 0.272 46 E C -0.290 176.425 176.600 0.191 0.000 0.884 46 E CA -0.271 56.218 56.400 0.147 0.000 0.753 46 E CB 2.081 31.881 29.700 0.167 0.000 1.213 46 E HN 0.221 nan 8.360 nan 0.000 0.432 47 G N 1.833 110.748 108.800 0.192 0.000 2.157 47 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.239 47 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.239 47 G C 0.434 175.533 174.900 0.333 0.000 0.982 47 G CA -0.262 45.013 45.100 0.292 0.000 0.650 47 G HN 0.735 nan 8.290 nan 0.000 0.527 48 G N 0.655 109.558 108.800 0.172 0.000 2.415 48 G HA2 0.631 4.589 3.960 -0.004 0.000 0.269 48 G HA3 0.631 4.589 3.960 -0.004 0.000 0.269 48 G C -1.284 173.662 174.900 0.077 0.000 1.209 48 G CA -0.341 44.812 45.100 0.089 0.000 0.835 48 G HN 0.322 nan 8.290 nan 0.000 0.534 49 P HA 0.254 nan 4.420 nan 0.000 0.280 49 P C 0.046 177.258 177.300 -0.146 0.000 1.244 49 P CA -0.491 62.585 63.100 -0.041 0.000 0.784 49 P CB 1.291 32.965 31.700 -0.042 0.000 0.913 50 L N 5.234 126.287 121.223 -0.283 0.000 2.499 50 L HA 0.062 4.400 4.340 -0.004 0.000 0.273 50 L C -0.950 175.524 176.870 -0.660 0.000 1.195 50 L CA -1.157 53.289 54.840 -0.658 0.000 0.882 50 L CB 0.118 41.561 42.059 -1.026 0.000 1.133 50 L HN 0.331 nan 8.230 nan 0.000 0.483 51 P HA 0.018 nan 4.420 nan 0.000 0.249 51 P C -0.445 176.689 177.300 -0.276 0.000 1.229 51 P CA 0.418 63.294 63.100 -0.373 0.000 0.788 51 P CB 0.002 31.547 31.700 -0.258 0.000 1.072 52 F N -1.554 118.182 119.950 -0.356 0.000 2.598 52 F HA 0.828 5.354 4.527 -0.002 0.000 0.327 52 F C -0.107 175.444 175.800 -0.414 0.000 1.057 52 F CA -2.445 55.323 58.000 -0.387 0.000 0.957 52 F CB 0.293 39.032 39.000 -0.435 0.000 1.278 52 F HN -0.226 nan 8.300 nan 0.000 0.484 53 A N 1.692 124.378 122.820 -0.225 0.000 2.548 53 A HA 0.109 4.426 4.320 -0.004 0.000 0.247 53 A C 0.575 178.000 177.584 -0.264 0.000 1.067 53 A CA -0.201 51.642 52.037 -0.323 0.000 0.757 53 A CB -0.762 18.055 19.000 -0.304 0.000 0.996 53 A HN 0.945 nan 8.150 nan 0.000 0.504 54 F N 1.682 121.285 119.950 -0.579 0.000 2.269 54 F HA -0.168 4.357 4.527 -0.003 0.000 0.301 54 F C 1.629 177.308 175.800 -0.203 0.000 1.082 54 F CA 2.154 59.891 58.000 -0.439 0.000 1.360 54 F CB 0.154 38.836 39.000 -0.529 0.000 1.041 54 F HN 0.719 nan 8.300 nan 0.000 0.512 55 D N 0.816 121.188 120.400 -0.046 0.000 2.190 55 D HA -0.236 4.402 4.640 -0.004 0.000 0.200 55 D C 2.305 178.731 176.300 0.210 0.000 0.992 55 D CA 1.919 55.936 54.000 0.028 0.000 0.854 55 D CB -0.555 40.101 40.800 -0.239 0.000 0.936 55 D HN 0.566 nan 8.370 nan 0.000 0.462 56 I N -1.879 118.750 120.570 0.099 0.000 2.567 56 I HA -0.178 3.989 4.170 -0.004 0.000 0.257 56 I C 1.944 178.216 176.117 0.258 0.000 1.184 56 I CA 1.072 62.585 61.300 0.355 0.000 1.451 56 I CB -0.334 37.760 38.000 0.158 0.000 1.089 56 I HN -0.086 nan 8.210 nan 0.000 0.441 57 L N 1.252 122.378 121.223 -0.161 0.000 2.375 57 L HA -0.013 4.324 4.340 -0.004 0.000 0.215 57 L C 2.831 179.658 176.870 -0.071 0.000 1.108 57 L CA 1.166 55.734 54.840 -0.452 0.000 0.830 57 L CB -0.834 40.730 42.059 -0.825 0.000 0.959 57 L HN 0.426 nan 8.230 nan 0.000 0.457 58 T N -3.358 111.268 114.554 0.120 0.000 2.788 58 T HA -0.204 4.144 4.350 -0.004 0.000 0.268 58 T C 1.877 176.653 174.700 0.127 0.000 1.044 58 T CA 1.739 63.956 62.100 0.195 0.000 1.139 58 T CB -0.865 68.213 68.868 0.351 0.000 0.867 58 T HN 0.429 nan 8.240 nan 0.000 0.454 59 T N -0.112 114.470 114.554 0.048 0.000 3.072 59 T HA 0.474 4.822 4.350 -0.004 0.000 0.266 59 T C 0.959 175.667 174.700 0.012 0.000 1.127 59 T CA 0.228 62.268 62.100 -0.101 0.000 1.107 59 T CB -0.511 68.138 68.868 -0.364 0.000 0.910 59 T HN 0.687 nan 8.240 nan 0.000 0.513 66 R N 2.085 122.503 120.500 -0.137 0.000 2.339 66 R HA 0.190 4.527 4.340 -0.004 0.000 0.199 66 R C 1.387 177.411 176.300 -0.459 0.000 1.018 66 R CA 0.483 56.231 56.100 -0.586 0.000 1.036 66 R CB -0.429 28.894 30.300 -1.628 0.000 0.899 66 R HN 0.445 nan 8.270 nan 0.000 0.473 67 V N -0.078 119.687 119.914 -0.249 0.000 2.594 67 V HA -0.087 4.030 4.120 -0.004 0.000 0.253 67 V C 0.130 175.954 176.094 -0.450 0.000 1.069 67 V CA 1.211 63.325 62.300 -0.310 0.000 1.082 67 V CB -0.248 31.270 31.823 -0.509 0.000 0.680 67 V HN 0.179 nan 8.190 nan 0.000 0.469 68 F N 1.265 121.137 119.950 -0.131 0.000 2.573 68 F HA 0.630 5.154 4.527 -0.004 0.000 0.349 68 F C 0.307 176.081 175.800 -0.044 0.000 1.213 68 F CA 0.380 58.330 58.000 -0.084 0.000 1.300 68 F CB -0.010 38.941 39.000 -0.081 0.000 1.661 68 F HN 0.119 nan 8.300 nan 0.000 0.616 69 A N 1.480 124.360 122.820 0.101 0.000 2.488 69 A HA 0.398 4.715 4.320 -0.004 0.000 0.295 69 A C -0.776 176.894 177.584 0.144 0.000 1.045 69 A CA -0.793 51.296 52.037 0.086 0.000 0.703 69 A CB 0.980 20.015 19.000 0.058 0.000 1.271 69 A HN 0.426 nan 8.150 nan 0.000 0.400 70 E N 2.119 122.369 120.200 0.084 0.000 2.104 70 E HA 0.299 4.647 4.350 -0.004 0.000 0.278 70 E C -1.445 175.173 176.600 0.029 0.000 1.127 70 E CA 0.063 56.534 56.400 0.118 0.000 0.897 70 E CB 0.216 29.992 29.700 0.126 0.000 1.043 70 E HN 0.526 nan 8.360 nan 0.000 0.410 71 Y N 5.616 125.940 120.300 0.040 0.000 2.326 71 Y HA 0.270 4.818 4.550 -0.004 0.000 0.337 71 Y C -1.598 174.294 175.900 -0.012 0.000 1.023 71 Y CA -1.917 56.174 58.100 -0.014 0.000 1.143 71 Y CB 0.996 39.437 38.460 -0.032 0.000 1.183 71 Y HN 0.546 nan 8.280 nan 0.000 0.485 72 P HA 0.107 nan 4.420 nan 0.000 0.276 72 P C -0.169 177.130 177.300 -0.003 0.000 1.261 72 P CA -0.257 62.852 63.100 0.014 0.000 0.800 72 P CB 1.307 32.984 31.700 -0.037 0.000 1.066 73 D N -0.519 119.925 120.400 0.075 0.000 2.178 73 D HA -0.169 4.469 4.640 -0.004 0.000 0.201 73 D C 1.570 177.912 176.300 0.070 0.000 0.980 73 D CA 1.650 55.696 54.000 0.078 0.000 0.842 73 D CB -0.650 40.210 40.800 0.100 0.000 0.948 73 D HN 0.677 nan 8.370 nan 0.000 0.472 74 H N -1.282 117.815 119.070 0.046 0.000 2.547 74 H HA 0.296 4.850 4.556 -0.004 0.000 0.266 74 H C 0.284 175.630 175.328 0.031 0.000 0.988 74 H CA -0.002 56.067 56.048 0.035 0.000 1.147 74 H CB -0.166 29.617 29.762 0.035 0.000 1.365 74 H HN 0.033 nan 8.280 nan 0.000 0.589 75 I N 1.640 122.064 120.570 -0.243 0.000 2.436 75 I HA 0.124 4.291 4.170 -0.004 0.000 0.289 75 I C -0.523 175.535 176.117 -0.097 0.000 1.010 75 I CA -1.506 59.685 61.300 -0.182 0.000 1.098 75 I CB 1.908 39.737 38.000 -0.285 0.000 1.266 75 I HN 0.083 nan 8.210 nan 0.000 0.434 76 Q N 4.898 124.624 119.800 -0.124 0.000 2.274 76 Q HA -0.033 4.305 4.340 -0.004 0.000 0.280 76 Q C -0.527 175.272 176.000 -0.335 0.000 1.047 76 Q CA 0.566 56.275 55.803 -0.155 0.000 0.907 76 Q CB 0.544 29.221 28.738 -0.103 0.000 1.171 76 Q HN 0.431 nan 8.270 nan 0.000 0.381 77 D N 3.978 124.128 120.400 -0.417 0.000 2.479 77 D HA 0.002 4.640 4.640 -0.004 0.000 0.218 77 D C -0.153 175.846 176.300 -0.503 0.000 1.131 77 D CA -0.250 53.289 54.000 -0.769 0.000 0.916 77 D CB -0.041 40.409 40.800 -0.584 0.000 1.022 77 D HN 0.775 nan 8.370 nan 0.000 0.515 78 Y N 3.284 123.148 120.300 -0.726 0.000 2.274 78 Y HA -0.188 4.360 4.550 -0.004 0.000 0.290 78 Y C 1.092 176.513 175.900 -0.799 0.000 1.145 78 Y CA 1.660 59.300 58.100 -0.766 0.000 1.203 78 Y CB -0.062 37.796 38.460 -1.004 0.000 0.984 78 Y HN 0.333 nan 8.280 nan 0.000 0.533 79 F N -0.284 119.435 119.950 -0.386 0.000 2.219 79 F HA -0.020 4.504 4.527 -0.005 0.000 0.294 79 F C 2.215 177.908 175.800 -0.178 0.000 1.086 79 F CA 1.088 58.827 58.000 -0.435 0.000 1.330 79 F CB -0.444 38.310 39.000 -0.410 0.000 1.047 79 F HN -0.247 nan 8.300 nan 0.000 0.495 80 K N -0.040 120.353 120.400 -0.011 0.000 2.211 80 K HA -0.134 4.184 4.320 -0.004 0.000 0.203 80 K C 1.825 178.451 176.600 0.042 0.000 1.050 80 K CA 0.833 57.149 56.287 0.048 0.000 0.945 80 K CB -0.186 32.289 32.500 -0.043 0.000 0.732 80 K HN 0.200 nan 8.250 nan 0.000 0.451 81 Q N 0.073 119.795 119.800 -0.129 0.000 2.435 81 Q HA 0.036 4.373 4.340 -0.004 0.000 0.207 81 Q C 1.491 177.347 176.000 -0.239 0.000 0.956 81 Q CA 0.754 56.454 55.803 -0.171 0.000 0.917 81 Q CB 0.376 28.968 28.738 -0.243 0.000 0.997 81 Q HN 0.124 nan 8.270 nan 0.000 0.497 82 S N -0.096 115.411 115.700 -0.321 0.000 2.562 82 S HA 0.123 4.590 4.470 -0.004 0.000 0.221 82 S C 0.103 174.436 174.600 -0.445 0.000 0.975 82 S CA 0.069 57.993 58.200 -0.461 0.000 0.918 82 S CB 0.071 62.900 63.200 -0.618 0.000 0.772 82 S HN 0.157 nan 8.310 nan 0.000 0.531 83 F N 1.488 121.440 119.950 0.004 0.000 2.470 83 F HA 0.389 4.913 4.527 -0.004 0.000 0.329 83 F C -1.366 174.453 175.800 0.030 0.000 1.072 83 F CA -2.158 55.885 58.000 0.072 0.000 0.989 83 F CB 0.802 39.893 39.000 0.153 0.000 1.193 83 F HN -0.161 nan 8.300 nan 0.000 0.481 84 P HA -0.042 nan 4.420 nan 0.000 0.229 84 P C 0.772 178.219 177.300 0.244 0.000 1.160 84 P CA 1.154 64.431 63.100 0.295 0.000 0.777 84 P CB 0.255 32.050 31.700 0.158 0.000 0.814 85 K N -0.304 120.138 120.400 0.071 0.000 2.057 85 K HA 0.152 4.470 4.320 -0.004 0.000 0.206 85 K C 1.301 177.870 176.600 -0.053 0.000 1.050 85 K CA 1.106 57.398 56.287 0.009 0.000 0.935 85 K CB -0.407 32.074 32.500 -0.033 0.000 0.715 85 K HN 0.279 nan 8.250 nan 0.000 0.439 86 G N -0.261 108.346 108.800 -0.321 0.000 2.422 86 G HA2 -0.104 3.853 3.960 -0.004 0.000 0.607 86 G HA3 -0.104 3.853 3.960 -0.004 0.000 0.607 86 G C -1.466 173.267 174.900 -0.279 0.000 1.270 86 G CA -0.400 44.371 45.100 -0.549 0.000 0.992 86 G HN 0.272 nan 8.290 nan 0.000 0.499 87 Y N -2.318 117.812 120.300 -0.284 0.000 2.689 87 Y HA 0.859 5.407 4.550 -0.004 0.000 0.333 87 Y C -0.332 175.598 175.900 0.051 0.000 1.208 87 Y CA -0.669 57.383 58.100 -0.080 0.000 1.055 87 Y CB 0.909 39.356 38.460 -0.020 0.000 1.304 87 Y HN 1.129 nan 8.280 nan 0.000 0.455 88 S N 1.759 117.497 115.700 0.063 0.000 2.568 88 S HA 0.672 5.139 4.470 -0.004 0.000 0.293 88 S C -1.662 173.063 174.600 0.209 0.000 1.089 88 S CA -0.762 57.391 58.200 -0.078 0.000 0.945 88 S CB 1.446 64.605 63.200 -0.068 0.000 1.077 88 S HN 0.881 nan 8.310 nan 0.000 0.485 89 W N 0.870 122.194 121.300 0.039 0.000 2.950 89 W HA 0.738 5.395 4.660 -0.005 0.000 0.340 89 W C -1.267 175.214 176.519 -0.063 0.000 1.139 89 W CA -0.733 56.620 57.345 0.014 0.000 1.188 89 W CB 0.769 30.243 29.460 0.024 0.000 1.426 89 W HN 0.517 nan 8.180 nan 0.000 0.531 90 E N 1.969 122.351 120.200 0.303 0.000 2.256 90 E HA 0.551 4.899 4.350 -0.004 0.000 0.267 90 E C -1.217 175.518 176.600 0.225 0.000 0.892 90 E CA -1.129 55.400 56.400 0.216 0.000 0.775 90 E CB 3.560 33.293 29.700 0.054 0.000 1.207 90 E HN 0.392 nan 8.360 nan 0.000 0.420 91 R N 0.978 121.607 120.500 0.215 0.000 2.651 91 R HA 0.370 4.708 4.340 -0.004 0.000 0.278 91 R C -1.479 174.813 176.300 -0.014 0.000 1.010 91 R CA -0.454 55.673 56.100 0.046 0.000 0.896 91 R CB 1.689 31.994 30.300 0.008 0.000 1.211 91 R HN 0.642 nan 8.270 nan 0.000 0.456 92 S N 4.237 119.892 115.700 -0.075 0.000 2.482 92 S HA 0.568 5.036 4.470 -0.004 0.000 0.303 92 S C -0.582 173.945 174.600 -0.123 0.000 1.091 92 S CA -0.860 57.288 58.200 -0.087 0.000 1.057 92 S CB 1.348 64.503 63.200 -0.076 0.000 1.031 92 S HN 0.469 nan 8.310 nan 0.000 0.485 93 L N 2.820 123.975 121.223 -0.115 0.000 2.316 93 L HA 0.464 4.802 4.340 -0.004 0.000 0.280 93 L C -0.511 176.238 176.870 -0.203 0.000 1.006 93 L CA -0.495 54.226 54.840 -0.199 0.000 0.836 93 L CB 1.904 43.908 42.059 -0.091 0.000 1.221 93 L HN 0.732 nan 8.230 nan 0.000 0.418 94 T N 3.040 117.425 114.554 -0.282 0.000 2.821 94 T HA 0.486 4.834 4.350 -0.004 0.000 0.307 94 T C -0.236 174.318 174.700 -0.243 0.000 1.034 94 T CA -0.297 61.703 62.100 -0.167 0.000 0.953 94 T CB 0.142 68.945 68.868 -0.108 0.000 0.968 94 T HN 0.056 nan 8.240 nan 0.000 0.462 95 F N 2.034 121.952 119.950 -0.053 0.000 2.371 95 F HA 0.245 4.769 4.527 -0.005 0.000 0.329 95 F C 1.960 177.719 175.800 -0.068 0.000 1.107 95 F CA -1.012 56.927 58.000 -0.101 0.000 1.137 95 F CB 0.881 39.886 39.000 0.008 0.000 1.214 95 F HN 0.625 nan 8.300 nan 0.000 0.536 96 E N -0.163 120.086 120.200 0.082 0.000 2.338 96 E HA -0.180 4.168 4.350 -0.004 0.000 0.197 96 E C 0.465 177.170 176.600 0.174 0.000 1.007 96 E CA 1.315 57.778 56.400 0.105 0.000 0.849 96 E CB -0.369 29.386 29.700 0.092 0.000 0.774 96 E HN 0.683 nan 8.360 nan 0.000 0.506 97 D N -0.426 120.145 120.400 0.285 0.000 2.368 97 D HA 0.128 4.766 4.640 -0.004 0.000 0.218 97 D C 1.261 177.639 176.300 0.129 0.000 1.112 97 D CA 0.338 54.473 54.000 0.225 0.000 0.834 97 D CB 0.585 41.556 40.800 0.285 0.000 0.953 97 D HN 0.322 nan 8.370 nan 0.000 0.505 98 G N -0.542 108.313 108.800 0.092 0.000 2.213 98 G HA2 -0.164 3.793 3.960 -0.004 0.000 0.226 98 G HA3 -0.164 3.793 3.960 -0.004 0.000 0.226 98 G C 0.723 175.557 174.900 -0.110 0.000 0.992 98 G CA -0.148 44.954 45.100 0.003 0.000 0.632 98 G HN 0.753 nan 8.290 nan 0.000 0.511 99 G N 0.210 108.878 108.800 -0.220 0.000 2.305 99 G HA2 0.467 4.425 3.960 -0.004 0.000 0.243 99 G HA3 0.467 4.425 3.960 -0.004 0.000 0.243 99 G C -0.143 174.535 174.900 -0.371 0.000 1.288 99 G CA 0.293 44.875 45.100 -0.863 0.000 0.901 99 G HN 0.765 nan 8.290 nan 0.000 0.516 100 I N 1.212 121.559 120.570 -0.372 0.000 2.533 100 I HA 0.281 4.448 4.170 -0.004 0.000 0.290 100 I C -0.467 175.638 176.117 -0.020 0.000 1.056 100 I CA -0.651 60.605 61.300 -0.073 0.000 1.057 100 I CB 2.365 40.322 38.000 -0.072 0.000 1.240 100 I HN 0.356 nan 8.210 nan 0.000 0.423 101 C N 6.179 125.523 119.300 0.073 0.000 2.507 101 C HA 0.740 5.198 4.460 -0.004 0.000 0.319 101 C C -0.272 174.625 174.990 -0.155 0.000 1.208 101 C CA -0.565 58.428 59.018 -0.042 0.000 1.619 101 C CB 1.210 28.951 27.740 0.002 0.000 2.230 101 C HN 0.605 nan 8.230 nan 0.000 0.492 102 I N 0.826 121.266 120.570 -0.215 0.000 2.646 102 I HA 0.997 5.164 4.170 -0.004 0.000 0.299 102 I C -0.211 175.771 176.117 -0.224 0.000 1.036 102 I CA -0.654 60.553 61.300 -0.156 0.000 1.074 102 I CB 1.542 39.503 38.000 -0.065 0.000 1.258 102 I HN 0.762 nan 8.210 nan 0.000 0.430 103 A N 4.655 127.435 122.820 -0.067 0.000 2.572 103 A HA 0.944 5.262 4.320 -0.004 0.000 0.295 103 A C -0.816 176.814 177.584 0.076 0.000 1.072 103 A CA -0.892 51.168 52.037 0.039 0.000 0.691 103 A CB 1.680 20.813 19.000 0.222 0.000 1.291 103 A HN 0.777 nan 8.150 nan 0.000 0.404 104 R N 0.577 120.987 120.500 -0.150 0.000 2.725 104 R HA 0.574 4.912 4.340 -0.004 0.000 0.277 104 R C -1.584 174.231 176.300 -0.808 0.000 0.987 104 R CA -0.873 54.974 56.100 -0.421 0.000 0.901 104 R CB 2.261 32.435 30.300 -0.210 0.000 1.207 104 R HN 0.700 nan 8.270 nan 0.000 0.463 105 N N 1.034 118.978 118.700 -1.260 0.000 2.371 105 N HA 0.194 4.932 4.740 -0.004 0.000 0.291 105 N C -1.814 173.291 175.510 -0.676 0.000 1.053 105 N CA -0.487 51.946 53.050 -1.028 0.000 0.870 105 N CB 1.705 39.336 38.487 -1.426 0.000 1.503 105 N HN 0.458 nan 8.380 nan 0.000 0.485 106 D N 3.534 123.716 120.400 -0.364 0.000 2.349 106 D HA 0.371 5.008 4.640 -0.004 0.000 0.232 106 D C -0.013 176.196 176.300 -0.151 0.000 1.071 106 D CA -0.057 53.804 54.000 -0.233 0.000 0.832 106 D CB 1.455 42.177 40.800 -0.131 0.000 1.086 106 D HN 0.465 nan 8.370 nan 0.000 0.504 107 I N 2.036 122.497 120.570 -0.182 0.000 2.362 107 I HA 0.228 4.396 4.170 -0.004 0.000 0.289 107 I C 0.728 176.953 176.117 0.181 0.000 0.994 107 I CA -0.440 60.857 61.300 -0.005 0.000 1.158 107 I CB 1.628 39.559 38.000 -0.114 0.000 1.315 107 I HN 0.220 nan 8.210 nan 0.000 0.451 108 T N 3.072 117.834 114.554 0.345 0.000 2.888 108 T HA 0.738 5.086 4.350 -0.004 0.000 0.288 108 T C -0.557 174.500 174.700 0.596 0.000 1.063 108 T CA -0.938 61.407 62.100 0.407 0.000 1.010 108 T CB 2.567 71.571 68.868 0.227 0.000 1.214 108 T HN 0.546 nan 8.240 nan 0.000 0.533 109 M N 1.289 121.180 119.600 0.486 0.000 2.378 109 M HA 0.630 5.107 4.480 -0.004 0.000 0.289 109 M C -2.186 174.254 176.300 0.232 0.000 1.136 109 M CA -0.462 55.040 55.300 0.337 0.000 0.917 109 M CB 2.273 35.018 32.600 0.242 0.000 1.669 109 M HN 0.881 nan 8.290 nan 0.000 0.461 110 E N 2.670 123.005 120.200 0.225 0.000 2.281 110 E HA 0.662 5.010 4.350 -0.004 0.000 0.266 110 E C 0.092 176.739 176.600 0.077 0.000 0.893 110 E CA 0.864 57.354 56.400 0.150 0.000 0.798 110 E CB 1.552 31.344 29.700 0.153 0.000 1.245 110 E HN 0.935 nan 8.360 nan 0.000 0.410 111 G N 4.895 113.704 108.800 0.015 0.000 2.596 111 G HA2 -0.360 3.598 3.960 -0.004 0.000 0.304 111 G HA3 -0.360 3.598 3.960 -0.004 0.000 0.304 111 G C 0.437 175.276 174.900 -0.102 0.000 1.189 111 G CA 0.587 45.673 45.100 -0.022 0.000 0.986 111 G HN 0.743 nan 8.290 nan 0.000 0.548 112 D N 0.736 121.070 120.400 -0.109 0.000 2.388 112 D HA 0.314 4.952 4.640 -0.004 0.000 0.221 112 D C 0.602 176.740 176.300 -0.270 0.000 1.133 112 D CA 0.912 54.804 54.000 -0.179 0.000 0.831 112 D CB -0.052 40.693 40.800 -0.091 0.000 0.962 112 D HN 0.451 nan 8.370 nan 0.000 0.502 113 T N 0.666 115.046 114.554 -0.290 0.000 2.812 113 T HA 0.402 4.750 4.350 -0.004 0.000 0.282 113 T C -0.550 173.868 174.700 -0.469 0.000 0.990 113 T CA -0.560 61.323 62.100 -0.361 0.000 0.960 113 T CB 0.874 69.536 68.868 -0.344 0.000 0.948 113 T HN -0.127 nan 8.240 nan 0.000 0.438 114 F N 2.355 122.182 119.950 -0.205 0.000 2.396 114 F HA 0.488 5.013 4.527 -0.004 0.000 0.343 114 F C -0.048 175.589 175.800 -0.273 0.000 1.104 114 F CA -0.844 57.089 58.000 -0.111 0.000 1.161 114 F CB 0.578 39.579 39.000 0.001 0.000 1.146 114 F HN 0.489 nan 8.300 nan 0.000 0.522 115 Y N 1.789 122.261 120.300 0.288 0.000 2.352 115 Y HA 0.376 4.924 4.550 -0.004 0.000 0.339 115 Y C 0.015 176.007 175.900 0.153 0.000 0.992 115 Y CA -0.913 57.294 58.100 0.179 0.000 1.100 115 Y CB 1.260 39.792 38.460 0.120 0.000 1.192 115 Y HN 0.464 nan 8.280 nan 0.000 0.458 116 N N 3.473 122.309 118.700 0.227 0.000 2.442 116 N HA 0.178 4.915 4.740 -0.004 0.000 0.274 116 N C -1.224 174.333 175.510 0.078 0.000 1.002 116 N CA -0.775 52.347 53.050 0.120 0.000 0.910 116 N CB 2.187 40.738 38.487 0.107 0.000 1.244 116 N HN 0.523 nan 8.380 nan 0.000 0.492 117 K N 2.919 123.328 120.400 0.014 0.000 2.292 117 K HA 0.330 4.647 4.320 -0.004 0.000 0.270 117 K C -1.095 175.456 176.600 -0.082 0.000 1.062 117 K CA -0.402 55.877 56.287 -0.014 0.000 0.916 117 K CB 0.593 33.081 32.500 -0.019 0.000 1.166 117 K HN 0.216 nan 8.250 nan 0.000 0.458 118 V N 4.924 124.810 119.914 -0.048 0.000 2.513 118 V HA 0.530 4.648 4.120 -0.004 0.000 0.299 118 V C -0.253 175.821 176.094 -0.033 0.000 1.035 118 V CA -1.003 61.254 62.300 -0.071 0.000 0.889 118 V CB 1.602 33.434 31.823 0.016 0.000 0.988 118 V HN 0.686 nan 8.190 nan 0.000 0.440 119 R N 3.076 123.552 120.500 -0.040 0.000 2.621 119 R HA 0.605 4.943 4.340 -0.004 0.000 0.292 119 R C -1.604 174.733 176.300 0.061 0.000 0.969 119 R CA -0.606 55.487 56.100 -0.011 0.000 0.887 119 R CB 2.338 32.658 30.300 0.034 0.000 1.180 119 R HN 0.665 nan 8.270 nan 0.000 0.450 120 F N 2.971 122.784 119.950 -0.230 0.000 2.617 120 F HA 0.398 4.924 4.527 -0.002 0.000 0.325 120 F C -0.901 174.691 175.800 -0.347 0.000 1.179 120 F CA -0.434 57.501 58.000 -0.108 0.000 0.965 120 F CB 1.151 40.198 39.000 0.078 0.000 1.232 120 F HN 0.408 nan 8.300 nan 0.000 0.461 121 H N 3.737 122.744 119.070 -0.104 0.000 2.689 121 H HA 0.642 5.196 4.556 -0.003 0.000 0.346 121 H C -0.353 174.944 175.328 -0.052 0.000 1.037 121 H CA -0.955 55.096 56.048 0.006 0.000 1.234 121 H CB 2.012 31.760 29.762 -0.024 0.000 1.572 121 H HN 0.834 nan 8.280 nan 0.000 0.524 122 G N 1.445 110.376 108.800 0.219 0.000 2.591 122 G HA2 0.549 4.506 3.960 -0.004 0.000 0.306 122 G HA3 0.549 4.506 3.960 -0.004 0.000 0.306 122 G C -0.619 174.391 174.900 0.185 0.000 1.334 122 G CA -0.589 44.648 45.100 0.228 0.000 0.981 122 G HN 0.495 nan 8.290 nan 0.000 0.491 123 V N -0.615 119.324 119.914 0.042 0.000 3.130 123 V HA 0.745 4.863 4.120 -0.004 0.000 0.310 123 V C 0.263 176.266 176.094 -0.153 0.000 1.158 123 V CA -1.152 61.151 62.300 0.005 0.000 1.029 123 V CB 1.836 33.660 31.823 0.001 0.000 1.057 123 V HN 0.771 nan 8.190 nan 0.000 0.436 124 N N -0.833 117.827 118.700 -0.066 0.000 2.776 124 N HA -0.182 4.556 4.740 -0.004 0.000 0.250 124 N C -0.759 174.666 175.510 -0.143 0.000 1.112 124 N CA 1.104 54.098 53.050 -0.094 0.000 0.733 124 N CB -1.693 36.727 38.487 -0.110 0.000 1.097 124 N HN 0.737 nan 8.380 nan 0.000 0.558 125 F N 1.811 121.766 119.950 0.009 0.000 2.472 125 F HA 0.287 4.813 4.527 -0.001 0.000 0.364 125 F C -1.271 174.522 175.800 -0.012 0.000 1.090 125 F CA -1.737 56.253 58.000 -0.016 0.000 1.188 125 F CB 0.444 39.404 39.000 -0.066 0.000 1.105 125 F HN -0.088 nan 8.300 nan 0.000 0.536 126 P HA 0.122 nan 4.420 nan 0.000 0.275 126 P C 0.028 177.366 177.300 0.064 0.000 1.228 126 P CA -0.170 62.983 63.100 0.088 0.000 0.786 126 P CB 1.223 32.960 31.700 0.061 0.000 0.927 127 A N 3.542 126.387 122.820 0.041 0.000 2.019 127 A HA -0.203 4.114 4.320 -0.004 0.000 0.219 127 A C 1.569 179.147 177.584 -0.010 0.000 1.164 127 A CA 1.761 53.809 52.037 0.018 0.000 0.644 127 A CB -1.112 17.899 19.000 0.019 0.000 0.805 127 A HN 0.712 nan 8.150 nan 0.000 0.449 128 N N 0.069 118.763 118.700 -0.010 0.000 2.336 128 N HA 0.145 4.883 4.740 -0.004 0.000 0.189 128 N C 0.753 176.229 175.510 -0.057 0.000 1.113 128 N CA 0.658 53.690 53.050 -0.030 0.000 0.858 128 N CB -0.670 37.807 38.487 -0.018 0.000 0.970 128 N HN 0.255 nan 8.380 nan 0.000 0.471 129 G N 1.159 109.922 108.800 -0.061 0.000 2.562 129 G HA2 0.298 4.255 3.960 -0.004 0.000 0.275 129 G HA3 0.298 4.255 3.960 -0.004 0.000 0.275 129 G C -1.469 173.299 174.900 -0.220 0.000 1.196 129 G CA -1.152 43.873 45.100 -0.125 0.000 0.908 129 G HN 0.007 nan 8.290 nan 0.000 0.524 130 P HA -0.058 nan 4.420 nan 0.000 0.226 130 P C 1.743 178.816 177.300 -0.378 0.000 1.153 130 P CA 0.367 63.230 63.100 -0.396 0.000 0.777 130 P CB 0.244 31.606 31.700 -0.563 0.000 0.794 131 V N -0.080 119.586 119.914 -0.414 0.000 2.302 131 V HA -0.147 3.971 4.120 -0.004 0.000 0.243 131 V C 2.558 178.462 176.094 -0.317 0.000 1.036 131 V CA 1.603 63.644 62.300 -0.432 0.000 1.020 131 V CB -0.969 30.402 31.823 -0.754 0.000 0.657 131 V HN 0.016 nan 8.190 nan 0.000 0.453 132 M N -0.641 118.818 119.600 -0.235 0.000 2.419 132 M HA -0.010 4.467 4.480 -0.004 0.000 0.264 132 M C 1.944 178.166 176.300 -0.130 0.000 1.082 132 M CA 1.159 56.376 55.300 -0.138 0.000 1.119 132 M CB -0.964 31.600 32.600 -0.061 0.000 1.398 132 M HN 0.314 nan 8.290 nan 0.000 0.453 133 Q N 0.781 120.492 119.800 -0.149 0.000 2.425 133 Q HA 0.068 4.406 4.340 -0.004 0.000 0.204 133 Q C 0.019 175.927 176.000 -0.153 0.000 0.933 133 Q CA 0.144 55.868 55.803 -0.132 0.000 0.939 133 Q CB 0.122 28.786 28.738 -0.123 0.000 1.044 133 Q HN 0.467 nan 8.270 nan 0.000 0.513 134 K N 0.601 120.883 120.400 -0.197 0.000 3.244 134 K HA -0.195 4.123 4.320 -0.004 0.000 0.270 134 K C 0.016 176.502 176.600 -0.190 0.000 1.016 134 K CA 0.464 56.617 56.287 -0.222 0.000 0.754 134 K CB -0.998 31.369 32.500 -0.221 0.000 1.326 134 K HN 0.148 nan 8.250 nan 0.000 0.465 135 K N 0.352 120.634 120.400 -0.197 0.000 2.399 135 K HA 0.012 4.330 4.320 -0.004 0.000 0.204 135 K C 0.568 177.064 176.600 -0.172 0.000 1.023 135 K CA 0.318 56.506 56.287 -0.165 0.000 1.127 135 K CB 0.696 33.102 32.500 -0.158 0.000 0.856 135 K HN 0.451 nan 8.250 nan 0.000 0.514 136 T N -2.224 112.209 114.554 -0.202 0.000 2.909 136 T HA 0.332 4.680 4.350 -0.004 0.000 0.289 136 T C 1.014 175.620 174.700 -0.157 0.000 1.005 136 T CA -0.665 61.316 62.100 -0.198 0.000 1.084 136 T CB 1.275 69.992 68.868 -0.251 0.000 0.975 136 T HN -0.033 nan 8.240 nan 0.000 0.509 137 L N 0.686 121.831 121.223 -0.130 0.000 2.515 137 L HA 0.412 4.749 4.340 -0.004 0.000 0.202 137 L C 0.740 177.585 176.870 -0.042 0.000 1.056 137 L CA 0.006 54.806 54.840 -0.068 0.000 0.847 137 L CB 0.043 42.072 42.059 -0.049 0.000 1.131 137 L HN 0.867 nan 8.230 nan 0.000 0.484 138 K N -1.937 118.422 120.400 -0.069 0.000 2.685 138 K HA 0.196 4.514 4.320 -0.004 0.000 0.290 138 K C -2.064 174.515 176.600 -0.034 0.000 1.018 138 K CA -0.833 55.447 56.287 -0.013 0.000 0.860 138 K CB 0.273 32.829 32.500 0.093 0.000 1.498 138 K HN -0.204 nan 8.250 nan 0.000 0.390 139 W N 2.121 123.491 121.300 0.117 0.000 2.216 139 W HA 0.191 4.848 4.660 -0.005 0.000 0.326 139 W C 0.380 176.971 176.519 0.120 0.000 1.319 139 W CA -0.082 57.334 57.345 0.119 0.000 1.213 139 W CB 0.682 30.199 29.460 0.095 0.000 1.171 139 W HN 0.304 nan 8.180 nan 0.000 0.557 140 E N 4.291 124.725 120.200 0.390 0.000 2.390 140 E HA 0.120 4.468 4.350 -0.004 0.000 0.261 140 E C -1.855 174.883 176.600 0.230 0.000 1.076 140 E CA -1.579 54.986 56.400 0.275 0.000 0.905 140 E CB -0.170 29.677 29.700 0.244 0.000 0.984 140 E HN 0.093 nan 8.360 nan 0.000 0.427 141 P HA -0.031 nan 4.420 nan 0.000 0.266 141 P C -0.496 176.865 177.300 0.103 0.000 1.195 141 P CA 0.161 63.338 63.100 0.128 0.000 0.768 141 P CB 0.605 32.364 31.700 0.098 0.000 0.838 142 S N 0.728 116.483 115.700 0.093 0.000 2.697 142 S HA 0.726 5.193 4.470 -0.004 0.000 0.289 142 S C -0.792 173.859 174.600 0.085 0.000 1.149 142 S CA -0.645 57.598 58.200 0.071 0.000 0.850 142 S CB 1.431 64.647 63.200 0.025 0.000 1.151 142 S HN 0.323 nan 8.310 nan 0.000 0.491 143 T N 1.259 115.852 114.554 0.065 0.000 2.890 143 T HA 0.443 4.790 4.350 -0.004 0.000 0.295 143 T C -0.990 173.730 174.700 0.034 0.000 0.993 143 T CA -0.465 61.670 62.100 0.059 0.000 0.979 143 T CB 1.255 70.159 68.868 0.060 0.000 0.967 143 T HN 0.737 nan 8.240 nan 0.000 0.441 144 E N 2.511 122.740 120.200 0.048 0.000 2.259 144 E HA 0.307 4.654 4.350 -0.004 0.000 0.281 144 E C -0.738 175.796 176.600 -0.110 0.000 1.027 144 E CA -0.793 55.607 56.400 0.001 0.000 0.838 144 E CB 0.510 30.268 29.700 0.096 0.000 1.066 144 E HN 0.156 nan 8.360 nan 0.000 0.401 145 K N 4.334 124.674 120.400 -0.100 0.000 2.264 145 K HA 0.279 4.596 4.320 -0.004 0.000 0.277 145 K C -0.533 175.935 176.600 -0.220 0.000 1.067 145 K CA -0.140 56.029 56.287 -0.198 0.000 0.900 145 K CB 0.871 33.340 32.500 -0.051 0.000 1.124 145 K HN 0.470 nan 8.250 nan 0.000 0.469 146 M N 4.731 124.007 119.600 -0.538 0.000 2.180 146 M HA 0.347 4.824 4.480 -0.004 0.000 0.350 146 M C -0.766 175.271 176.300 -0.438 0.000 1.125 146 M CA -0.703 54.297 55.300 -0.499 0.000 1.031 146 M CB 0.523 32.581 32.600 -0.903 0.000 1.623 146 M HN 0.638 nan 8.290 nan 0.000 0.451 147 Y N 0.028 120.146 120.300 -0.302 0.000 2.656 147 Y HA 0.739 5.286 4.550 -0.005 0.000 0.334 147 Y C -1.446 174.429 175.900 -0.041 0.000 1.179 147 Y CA -1.456 56.581 58.100 -0.103 0.000 1.050 147 Y CB 0.707 39.222 38.460 0.092 0.000 1.308 147 Y HN 0.222 nan 8.280 nan 0.000 0.456 148 V N 2.891 122.833 119.914 0.047 0.000 2.465 148 V HA 0.652 4.770 4.120 -0.004 0.000 0.279 148 V C -0.443 175.666 176.094 0.025 0.000 1.045 148 V CA -0.302 61.965 62.300 -0.055 0.000 0.938 148 V CB 1.090 32.906 31.823 -0.012 0.000 0.986 148 V HN 0.745 nan 8.190 nan 0.000 0.467 149 R N 3.622 124.078 120.500 -0.073 0.000 2.538 149 R HA 0.413 4.750 4.340 -0.004 0.000 0.292 149 R C -0.358 175.932 176.300 -0.017 0.000 1.008 149 R CA -0.389 55.718 56.100 0.011 0.000 0.896 149 R CB 0.749 31.074 30.300 0.041 0.000 1.187 149 R HN 0.674 nan 8.270 nan 0.000 0.440 150 D N 3.573 123.979 120.400 0.009 0.000 2.686 150 D HA -0.168 4.470 4.640 -0.004 0.000 0.235 150 D C 0.650 176.944 176.300 -0.010 0.000 1.160 150 D CA 2.421 56.422 54.000 0.001 0.000 0.645 150 D CB -1.009 39.791 40.800 0.000 0.000 1.039 150 D HN 1.098 nan 8.370 nan 0.000 0.423 151 G N -1.841 106.952 108.800 -0.013 0.000 2.155 151 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.257 151 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.257 151 G C 0.315 175.191 174.900 -0.041 0.000 0.983 151 G CA 0.442 45.530 45.100 -0.019 0.000 0.676 151 G HN 0.899 nan 8.290 nan 0.000 0.528 152 V N 0.828 120.701 119.914 -0.068 0.000 2.588 152 V HA 0.626 4.744 4.120 -0.004 0.000 0.304 152 V C 0.355 176.345 176.094 -0.174 0.000 1.042 152 V CA -1.010 61.232 62.300 -0.096 0.000 0.877 152 V CB 1.802 33.591 31.823 -0.056 0.000 0.996 152 V HN 0.444 nan 8.190 nan 0.000 0.425 153 L N 5.198 126.271 121.223 -0.251 0.000 2.462 153 L HA 0.423 4.761 4.340 -0.004 0.000 0.272 153 L C 0.226 177.025 176.870 -0.118 0.000 1.166 153 L CA 1.396 56.068 54.840 -0.281 0.000 0.880 153 L CB 0.558 42.291 42.059 -0.542 0.000 1.142 153 L HN 0.829 nan 8.230 nan 0.000 0.473 154 T N 4.062 118.445 114.554 -0.284 0.000 2.861 154 T HA 0.720 5.068 4.350 -0.004 0.000 0.287 154 T C -0.105 174.418 174.700 -0.294 0.000 1.003 154 T CA -0.339 61.546 62.100 -0.359 0.000 0.977 154 T CB 1.613 70.066 68.868 -0.692 0.000 0.996 154 T HN 0.836 nan 8.240 nan 0.000 0.448 155 G N 1.736 110.494 108.800 -0.070 0.000 2.557 155 G HA2 0.589 4.546 3.960 -0.004 0.000 0.310 155 G HA3 0.589 4.546 3.960 -0.004 0.000 0.310 155 G C -1.343 173.548 174.900 -0.016 0.000 1.328 155 G CA -0.602 44.509 45.100 0.019 0.000 0.945 155 G HN 0.537 nan 8.290 nan 0.000 0.494 156 D N 1.374 121.810 120.400 0.060 0.000 2.192 156 D HA 0.582 5.219 4.640 -0.004 0.000 0.246 156 D C 0.031 176.321 176.300 -0.017 0.000 1.042 156 D CA 0.054 54.077 54.000 0.038 0.000 0.847 156 D CB 2.327 43.206 40.800 0.132 0.000 1.186 156 D HN 0.302 nan 8.370 nan 0.000 0.461 157 I N 0.386 120.915 120.570 -0.067 0.000 2.569 157 I HA 0.199 4.367 4.170 -0.004 0.000 0.290 157 I C -0.167 175.899 176.117 -0.085 0.000 1.088 157 I CA -0.792 60.457 61.300 -0.085 0.000 1.047 157 I CB 2.326 40.236 38.000 -0.151 0.000 1.237 157 I HN -0.019 nan 8.210 nan 0.000 0.421 158 T N 7.037 121.559 114.554 -0.052 0.000 2.863 158 T HA 0.476 4.823 4.350 -0.004 0.000 0.299 158 T C 0.064 174.750 174.700 -0.024 0.000 0.973 158 T CA -0.198 61.879 62.100 -0.039 0.000 0.994 158 T CB -0.094 68.764 68.868 -0.018 0.000 0.961 158 T HN 0.358 nan 8.240 nan 0.000 0.552 159 M N 2.330 121.914 119.600 -0.027 0.000 2.528 159 M HA 0.772 5.250 4.480 -0.004 0.000 0.318 159 M C -0.125 176.296 176.300 0.203 0.000 1.195 159 M CA -1.004 54.334 55.300 0.063 0.000 1.000 159 M CB 1.861 34.422 32.600 -0.064 0.000 1.615 159 M HN 0.525 nan 8.290 nan 0.000 0.469 160 A N 2.188 125.227 122.820 0.366 0.000 2.459 160 A HA 0.722 5.039 4.320 -0.004 0.000 0.296 160 A C -1.400 176.420 177.584 0.392 0.000 1.039 160 A CA -0.682 51.560 52.037 0.342 0.000 0.698 160 A CB 1.147 20.285 19.000 0.230 0.000 1.261 160 A HN 0.817 nan 8.150 nan 0.000 0.405 161 L N 2.360 123.686 121.223 0.171 0.000 2.292 161 L HA 0.387 4.725 4.340 -0.004 0.000 0.284 161 L C -0.072 176.824 176.870 0.044 0.000 1.065 161 L CA -0.777 54.023 54.840 -0.066 0.000 0.806 161 L CB 1.348 43.243 42.059 -0.274 0.000 1.175 161 L HN 0.740 nan 8.230 nan 0.000 0.431 162 L N 4.975 126.171 121.223 -0.044 0.000 2.410 162 L HA 0.308 4.646 4.340 -0.004 0.000 0.273 162 L C -0.465 176.282 176.870 -0.204 0.000 1.152 162 L CA 0.596 55.276 54.840 -0.267 0.000 0.855 162 L CB 0.326 42.296 42.059 -0.149 0.000 1.129 162 L HN 0.389 nan 8.230 nan 0.000 0.463 163 L N 3.757 124.840 121.223 -0.234 0.000 2.332 163 L HA 0.460 4.797 4.340 -0.004 0.000 0.269 163 L C 0.347 177.137 176.870 -0.132 0.000 1.016 163 L CA -1.043 53.703 54.840 -0.158 0.000 0.809 163 L CB 1.181 43.161 42.059 -0.132 0.000 1.280 163 L HN 0.574 nan 8.230 nan 0.000 0.447 164 E N 0.728 120.865 120.200 -0.105 0.000 2.502 164 E HA 0.124 4.471 4.350 -0.004 0.000 0.261 164 E C 0.781 177.339 176.600 -0.070 0.000 0.974 164 E CA 1.043 57.396 56.400 -0.077 0.000 0.936 164 E CB 0.275 29.934 29.700 -0.069 0.000 0.926 164 E HN 0.862 nan 8.360 nan 0.000 0.459 165 G N 3.770 112.539 108.800 -0.053 0.000 2.157 165 G HA2 -0.354 3.603 3.960 -0.004 0.000 0.248 165 G HA3 -0.354 3.603 3.960 -0.004 0.000 0.248 165 G C 0.366 175.241 174.900 -0.041 0.000 0.979 165 G CA -0.022 45.054 45.100 -0.040 0.000 0.650 165 G HN 0.675 nan 8.290 nan 0.000 0.529 166 N N -1.602 117.057 118.700 -0.069 0.000 2.741 166 N HA -0.198 4.539 4.740 -0.004 0.000 0.251 166 N C 0.809 176.264 175.510 -0.092 0.000 1.112 166 N CA 1.689 54.688 53.050 -0.086 0.000 0.750 166 N CB -1.458 37.017 38.487 -0.019 0.000 1.119 166 N HN 1.920 nan 8.380 nan 0.000 0.561 167 A N -0.407 122.357 122.820 -0.093 0.000 2.272 167 A HA 0.590 4.908 4.320 -0.004 0.000 0.275 167 A C 0.105 177.591 177.584 -0.164 0.000 1.096 167 A CA 0.069 52.085 52.037 -0.034 0.000 0.822 167 A CB 0.479 19.480 19.000 0.002 0.000 1.088 167 A HN 0.374 nan 8.150 nan 0.000 0.495 168 H N -1.878 117.239 119.070 0.079 0.000 2.679 168 H HA 0.556 5.109 4.556 -0.004 0.000 0.367 168 H C -1.693 173.751 175.328 0.193 0.000 1.162 168 H CA 0.034 56.151 56.048 0.114 0.000 1.181 168 H CB 1.643 31.463 29.762 0.097 0.000 1.693 168 H HN 0.598 nan 8.280 nan 0.000 0.538 169 Y N 2.033 122.433 120.300 0.168 0.000 2.326 169 Y HA 0.390 4.937 4.550 -0.004 0.000 0.329 169 Y C -1.017 175.011 175.900 0.212 0.000 0.973 169 Y CA -1.063 57.126 58.100 0.149 0.000 1.162 169 Y CB 0.670 39.180 38.460 0.083 0.000 1.147 169 Y HN 0.506 nan 8.280 nan 0.000 0.456 170 R N 4.239 124.731 120.500 -0.014 0.000 2.410 170 R HA 0.497 4.834 4.340 -0.004 0.000 0.288 170 R C -1.084 175.101 176.300 -0.192 0.000 1.051 170 R CA -0.305 55.770 56.100 -0.043 0.000 1.021 170 R CB 1.212 31.518 30.300 0.009 0.000 1.032 170 R HN 0.779 nan 8.270 nan 0.000 0.481 171 C N 2.743 121.963 119.300 -0.133 0.000 2.535 171 C HA 0.381 4.838 4.460 -0.004 0.000 0.319 171 C C -1.270 173.578 174.990 -0.236 0.000 1.171 171 C CA -0.697 58.117 59.018 -0.340 0.000 1.394 171 C CB 1.183 28.637 27.740 -0.478 0.000 1.990 171 C HN 0.684 nan 8.230 nan 0.000 0.466 172 D N 3.123 123.370 120.400 -0.254 0.000 2.233 172 D HA 0.446 5.084 4.640 -0.004 0.000 0.240 172 D C -0.431 175.739 176.300 -0.217 0.000 1.074 172 D CA 0.498 54.389 54.000 -0.182 0.000 0.838 172 D CB 2.014 42.742 40.800 -0.120 0.000 1.124 172 D HN 0.612 nan 8.370 nan 0.000 0.475 173 S N 2.741 118.321 115.700 -0.200 0.000 2.482 173 S HA 0.605 5.073 4.470 -0.004 0.000 0.303 173 S C -0.533 173.972 174.600 -0.158 0.000 1.091 173 S CA -0.913 57.159 58.200 -0.213 0.000 1.057 173 S CB 1.230 64.260 63.200 -0.284 0.000 1.031 173 S HN 0.446 nan 8.310 nan 0.000 0.485 174 R N 2.763 123.173 120.500 -0.150 0.000 2.513 174 R HA 0.567 4.904 4.340 -0.004 0.000 0.301 174 R C -1.409 174.782 176.300 -0.181 0.000 0.968 174 R CA -0.323 55.700 56.100 -0.130 0.000 0.872 174 R CB 1.581 31.832 30.300 -0.081 0.000 1.177 174 R HN 0.678 nan 8.270 nan 0.000 0.444 175 T N 2.798 117.203 114.554 -0.249 0.000 2.829 175 T HA 0.375 4.722 4.350 -0.004 0.000 0.280 175 T C -0.598 173.831 174.700 -0.452 0.000 0.999 175 T CA -0.688 61.165 62.100 -0.412 0.000 0.983 175 T CB 1.710 70.155 68.868 -0.704 0.000 0.968 175 T HN 0.663 nan 8.240 nan 0.000 0.446 176 T N 0.617 114.950 114.554 -0.368 0.000 2.797 176 T HA 0.679 5.027 4.350 -0.004 0.000 0.279 176 T C -1.191 173.387 174.700 -0.203 0.000 0.991 176 T CA -0.775 61.179 62.100 -0.244 0.000 0.979 176 T CB 0.548 69.357 68.868 -0.099 0.000 0.943 176 T HN 0.465 nan 8.240 nan 0.000 0.444 177 Y N 1.038 121.423 120.300 0.142 0.000 2.364 177 Y HA 0.600 5.148 4.550 -0.003 0.000 0.340 177 Y C 0.392 176.437 175.900 0.242 0.000 0.975 177 Y CA -1.082 57.212 58.100 0.324 0.000 1.089 177 Y CB 2.129 40.821 38.460 0.386 0.000 1.192 177 Y HN 0.531 nan 8.280 nan 0.000 0.454 178 K N 2.305 123.005 120.400 0.500 0.000 2.578 178 K HA 0.696 5.013 4.320 -0.004 0.000 0.250 178 K C -0.811 175.995 176.600 0.344 0.000 0.955 178 K CA -0.804 55.694 56.287 0.352 0.000 0.825 178 K CB 2.065 34.682 32.500 0.194 0.000 1.151 178 K HN 0.766 nan 8.250 nan 0.000 0.432 179 A N 2.637 125.612 122.820 0.258 0.000 2.483 179 A HA 0.057 4.375 4.320 -0.004 0.000 0.238 179 A C 0.833 178.425 177.584 0.013 0.000 1.070 179 A CA 0.176 52.209 52.037 -0.006 0.000 0.770 179 A CB 0.319 19.125 19.000 -0.323 0.000 1.008 179 A HN 0.835 nan 8.150 nan 0.000 0.497 180 K N 0.658 121.041 120.400 -0.028 0.000 2.103 180 K HA -0.066 4.251 4.320 -0.004 0.000 0.204 180 K C 0.790 177.368 176.600 -0.036 0.000 1.052 180 K CA 0.975 57.247 56.287 -0.024 0.000 0.945 180 K CB 0.039 32.516 32.500 -0.038 0.000 0.722 180 K HN 0.857 nan 8.250 nan 0.000 0.443 181 E N 1.939 122.098 120.200 -0.069 0.000 2.354 181 E HA 0.024 4.372 4.350 -0.004 0.000 0.269 181 E C -0.736 175.833 176.600 -0.052 0.000 1.036 181 E CA -0.147 56.217 56.400 -0.061 0.000 0.876 181 E CB 0.834 30.486 29.700 -0.080 0.000 1.009 181 E HN -0.061 nan 8.360 nan 0.000 0.416 182 K N 1.507 121.887 120.400 -0.032 0.000 2.295 182 K HA 0.184 4.501 4.320 -0.004 0.000 0.270 182 K C 0.463 177.045 176.600 -0.029 0.000 1.011 182 K CA 1.018 57.293 56.287 -0.020 0.000 0.953 182 K CB 0.568 33.060 32.500 -0.012 0.000 0.956 182 K HN 0.750 nan 8.250 nan 0.000 0.477 183 G N 1.224 110.013 108.800 -0.018 0.000 2.143 183 G HA2 -0.220 3.737 3.960 -0.004 0.000 0.249 183 G HA3 -0.220 3.737 3.960 -0.004 0.000 0.249 183 G C -0.159 174.717 174.900 -0.039 0.000 0.981 183 G CA 0.053 45.141 45.100 -0.020 0.000 0.665 183 G HN 0.452 nan 8.290 nan 0.000 0.528 184 V N 1.560 121.435 119.914 -0.065 0.000 2.470 184 V HA 0.253 4.371 4.120 -0.004 0.000 0.276 184 V C 1.162 177.247 176.094 -0.015 0.000 1.040 184 V CA -0.185 62.036 62.300 -0.132 0.000 1.008 184 V CB 1.475 33.085 31.823 -0.355 0.000 0.990 184 V HN 0.380 nan 8.190 nan 0.000 0.477 185 K N 5.118 125.506 120.400 -0.019 0.000 2.368 185 K HA 0.285 4.603 4.320 -0.004 0.000 0.282 185 K C -0.476 176.196 176.600 0.120 0.000 1.035 185 K CA -0.410 55.898 56.287 0.035 0.000 0.973 185 K CB 0.414 32.912 32.500 -0.003 0.000 0.957 185 K HN 0.546 nan 8.250 nan 0.000 0.474 186 L N 7.012 128.284 121.223 0.082 0.000 2.380 186 L HA 0.239 4.576 4.340 -0.004 0.000 0.273 186 L C -1.602 175.254 176.870 -0.022 0.000 1.138 186 L CA -1.742 53.093 54.840 -0.009 0.000 0.832 186 L CB 0.591 42.605 42.059 -0.075 0.000 1.124 186 L HN 0.627 nan 8.230 nan 0.000 0.454 187 P HA 0.193 nan 4.420 nan 0.000 0.276 187 P C -0.165 177.166 177.300 0.052 0.000 1.261 187 P CA -0.400 62.690 63.100 -0.016 0.000 0.800 187 P CB 0.807 32.487 31.700 -0.032 0.000 1.066 188 G N -0.612 108.245 108.800 0.095 0.000 2.563 188 G HA2 0.172 4.130 3.960 -0.004 0.000 0.283 188 G HA3 0.172 4.130 3.960 -0.004 0.000 0.283 188 G C -1.020 174.047 174.900 0.279 0.000 1.309 188 G CA -0.530 44.666 45.100 0.160 0.000 1.022 188 G HN 0.470 nan 8.290 nan 0.000 0.501 189 Y N 2.116 122.506 120.300 0.149 0.000 2.717 189 Y HA 0.264 4.811 4.550 -0.005 0.000 0.330 189 Y C 0.967 176.980 175.900 0.188 0.000 1.217 189 Y CA 0.705 58.888 58.100 0.137 0.000 1.506 189 Y CB 0.046 38.551 38.460 0.074 0.000 1.268 189 Y HN 0.695 nan 8.280 nan 0.000 0.561 190 H N 3.892 122.812 119.070 -0.249 0.000 2.948 190 H HA 0.527 5.081 4.556 -0.004 0.000 0.315 190 H C -2.167 172.947 175.328 -0.356 0.000 1.360 190 H CA -1.266 54.672 56.048 -0.184 0.000 1.125 190 H CB 0.693 30.389 29.762 -0.109 0.000 1.844 190 H HN 0.538 nan 8.280 nan 0.000 0.529 191 L N 0.672 121.683 121.223 -0.353 0.000 2.333 191 L HA 0.556 4.893 4.340 -0.004 0.000 0.269 191 L C -0.241 176.350 176.870 -0.465 0.000 1.010 191 L CA -0.945 53.601 54.840 -0.491 0.000 0.818 191 L CB 2.042 43.737 42.059 -0.606 0.000 1.306 191 L HN 0.489 nan 8.230 nan 0.000 0.430 192 V N 1.130 120.845 119.914 -0.332 0.000 2.447 192 V HA 0.359 4.476 4.120 -0.004 0.000 0.292 192 V C -0.927 174.986 176.094 -0.302 0.000 1.021 192 V CA -0.898 61.207 62.300 -0.326 0.000 0.850 192 V CB 1.521 33.135 31.823 -0.349 0.000 1.005 192 V HN 0.605 nan 8.190 nan 0.000 0.426 193 D N 3.485 123.772 120.400 -0.189 0.000 2.382 193 D HA 0.369 5.007 4.640 -0.004 0.000 0.245 193 D C -0.139 175.932 176.300 -0.382 0.000 1.120 193 D CA 0.309 54.217 54.000 -0.152 0.000 0.890 193 D CB 0.579 41.334 40.800 -0.075 0.000 1.201 193 D HN 0.506 nan 8.370 nan 0.000 0.433 194 H N 0.033 119.052 119.070 -0.085 0.000 2.768 194 H HA 0.478 5.031 4.556 -0.004 0.000 0.371 194 H C -0.864 174.435 175.328 -0.049 0.000 1.151 194 H CA -0.635 55.356 56.048 -0.094 0.000 1.165 194 H CB 2.189 31.887 29.762 -0.107 0.000 1.722 194 H HN 0.325 nan 8.280 nan 0.000 0.543 195 C N 4.078 123.445 119.300 0.111 0.000 2.608 195 C HA 0.631 5.088 4.460 -0.004 0.000 0.325 195 C C -0.717 174.358 174.990 0.142 0.000 1.147 195 C CA -0.462 58.639 59.018 0.137 0.000 1.359 195 C CB 0.030 27.861 27.740 0.153 0.000 1.912 195 C HN 0.804 nan 8.230 nan 0.000 0.466 196 I N 4.384 125.057 120.570 0.171 0.000 2.582 196 I HA 0.638 4.806 4.170 -0.004 0.000 0.292 196 I C -0.919 175.352 176.117 0.257 0.000 1.066 196 I CA 0.015 61.421 61.300 0.177 0.000 1.053 196 I CB 1.622 39.695 38.000 0.121 0.000 1.241 196 I HN 0.850 nan 8.210 nan 0.000 0.421 197 E N 7.397 127.761 120.200 0.274 0.000 2.291 197 E HA 0.381 4.729 4.350 -0.004 0.000 0.276 197 E C -1.506 175.238 176.600 0.240 0.000 0.896 197 E CA -0.682 55.875 56.400 0.262 0.000 0.774 197 E CB 1.835 31.693 29.700 0.264 0.000 1.227 197 E HN 0.586 nan 8.360 nan 0.000 0.413 198 I N 6.549 127.248 120.570 0.215 0.000 2.406 198 I HA 0.005 4.173 4.170 -0.004 0.000 0.293 198 I C 1.229 177.431 176.117 0.142 0.000 1.101 198 I CA 0.106 61.517 61.300 0.185 0.000 1.334 198 I CB 0.519 38.643 38.000 0.207 0.000 1.421 198 I HN 0.677 nan 8.210 nan 0.000 0.513 199 L N 5.055 126.339 121.223 0.102 0.000 2.131 199 L HA -0.019 4.319 4.340 -0.004 0.000 0.206 199 L C 0.866 177.733 176.870 -0.004 0.000 1.087 199 L CA 0.700 55.563 54.840 0.039 0.000 0.767 199 L CB -0.315 41.749 42.059 0.008 0.000 0.917 199 L HN 0.761 nan 8.230 nan 0.000 0.441 200 S N -1.335 114.356 115.700 -0.016 0.000 2.565 200 S HA 0.584 5.052 4.470 -0.004 0.000 0.269 200 S C -1.099 173.428 174.600 -0.122 0.000 1.153 200 S CA -0.929 57.200 58.200 -0.118 0.000 0.835 200 S CB 1.931 65.052 63.200 -0.133 0.000 1.122 200 S HN 0.378 nan 8.310 nan 0.000 0.462 201 H N -1.415 117.487 119.070 -0.280 0.000 3.068 201 H HA 0.706 5.259 4.556 -0.004 0.000 0.342 201 H C -1.503 173.583 175.328 -0.404 0.000 1.284 201 H CA -0.784 55.003 56.048 -0.434 0.000 1.181 201 H CB 0.294 29.569 29.762 -0.813 0.000 1.898 201 H HN 0.656 nan 8.280 nan 0.000 0.540 202 D N 0.500 120.744 120.400 -0.260 0.000 2.383 202 D HA 0.097 4.734 4.640 -0.004 0.000 0.248 202 D C 1.172 177.382 176.300 -0.150 0.000 1.170 202 D CA -0.795 53.079 54.000 -0.210 0.000 0.977 202 D CB 1.171 41.888 40.800 -0.138 0.000 1.120 202 D HN 0.602 nan 8.370 nan 0.000 0.481 203 K N -0.360 119.975 120.400 -0.108 0.000 2.077 203 K HA -0.202 4.115 4.320 -0.004 0.000 0.213 203 K C 0.717 177.316 176.600 -0.003 0.000 1.051 203 K CA 1.928 58.187 56.287 -0.045 0.000 0.929 203 K CB -0.304 32.173 32.500 -0.038 0.000 0.715 203 K HN 0.420 nan 8.250 nan 0.000 0.451 204 D N -1.480 118.914 120.400 -0.011 0.000 2.328 204 D HA 0.028 4.666 4.640 -0.004 0.000 0.221 204 D C -0.363 176.000 176.300 0.104 0.000 1.072 204 D CA 0.093 54.117 54.000 0.041 0.000 0.850 204 D CB 0.179 40.979 40.800 0.001 0.000 0.922 204 D HN 0.241 nan 8.370 nan 0.000 0.516 205 Y N 0.023 120.238 120.300 -0.142 0.000 4.177 205 Y HA -0.282 4.266 4.550 -0.003 0.000 0.227 205 Y C 1.341 177.091 175.900 -0.250 0.000 1.154 205 Y CA 0.080 58.005 58.100 -0.291 0.000 1.887 205 Y CB -2.402 35.810 38.460 -0.414 0.000 1.594 205 Y HN 0.105 nan 8.280 nan 0.000 0.668 206 N N 0.543 119.215 118.700 -0.047 0.000 2.396 206 N HA -0.024 4.713 4.740 -0.004 0.000 0.180 206 N C 0.265 175.749 175.510 -0.043 0.000 1.028 206 N CA 1.143 54.182 53.050 -0.019 0.000 0.893 206 N CB 0.162 38.644 38.487 -0.008 0.000 0.967 206 N HN 0.468 nan 8.380 nan 0.000 0.440 207 K N 0.559 120.897 120.400 -0.103 0.000 2.426 207 K HA 0.532 4.849 4.320 -0.004 0.000 0.254 207 K C -1.246 175.244 176.600 -0.183 0.000 0.936 207 K CA -0.471 55.752 56.287 -0.106 0.000 0.801 207 K CB 3.131 35.584 32.500 -0.077 0.000 1.139 207 K HN -0.306 nan 8.250 nan 0.000 0.424 208 V N 2.520 122.328 119.914 -0.176 0.000 2.760 208 V HA 0.340 4.457 4.120 -0.004 0.000 0.309 208 V C -0.824 175.229 176.094 -0.069 0.000 1.077 208 V CA -0.954 61.222 62.300 -0.207 0.000 0.910 208 V CB 2.171 33.697 31.823 -0.494 0.000 1.008 208 V HN 0.636 nan 8.190 nan 0.000 0.424 209 K N 3.572 123.952 120.400 -0.033 0.000 2.265 209 K HA 0.691 5.009 4.320 -0.004 0.000 0.267 209 K C -1.570 175.073 176.600 0.073 0.000 0.994 209 K CA -0.593 55.706 56.287 0.019 0.000 0.860 209 K CB 1.547 34.048 32.500 0.002 0.000 1.099 209 K HN 0.505 nan 8.250 nan 0.000 0.448 210 L N 4.862 126.151 121.223 0.110 0.000 2.334 210 L HA 0.517 4.855 4.340 -0.004 0.000 0.273 210 L C -1.640 175.346 176.870 0.193 0.000 1.013 210 L CA -0.622 54.314 54.840 0.161 0.000 0.816 210 L CB 1.375 43.537 42.059 0.172 0.000 1.278 210 L HN 0.655 nan 8.230 nan 0.000 0.431 211 Y N 3.065 123.403 120.300 0.063 0.000 2.504 211 Y HA 0.622 5.169 4.550 -0.004 0.000 0.344 211 Y C -1.215 174.726 175.900 0.068 0.000 1.023 211 Y CA -0.540 57.584 58.100 0.042 0.000 1.020 211 Y CB 1.489 39.972 38.460 0.038 0.000 1.282 211 Y HN 0.712 nan 8.280 nan 0.000 0.454 212 E N 4.377 124.174 120.200 -0.671 0.000 2.356 212 E HA 0.245 4.593 4.350 -0.004 0.000 0.275 212 E C -2.088 174.170 176.600 -0.571 0.000 0.904 212 E CA -0.764 55.370 56.400 -0.443 0.000 0.757 212 E CB 2.005 31.607 29.700 -0.163 0.000 1.232 212 E HN 0.952 nan 8.360 nan 0.000 0.442 213 H N 1.283 120.150 119.070 -0.339 0.000 2.667 213 H HA 0.720 5.274 4.556 -0.004 0.000 0.353 213 H C -1.820 173.463 175.328 -0.075 0.000 1.072 213 H CA -0.604 55.337 56.048 -0.178 0.000 1.214 213 H CB 1.709 31.447 29.762 -0.040 0.000 1.600 213 H HN 0.520 nan 8.280 nan 0.000 0.527 214 A N 4.514 127.317 122.820 -0.028 0.000 2.422 214 A HA 0.590 4.908 4.320 -0.004 0.000 0.302 214 A C -1.559 175.883 177.584 -0.236 0.000 1.041 214 A CA -0.543 51.340 52.037 -0.256 0.000 0.708 214 A CB 1.843 20.698 19.000 -0.243 0.000 1.257 214 A HN 0.399 nan 8.150 nan 0.000 0.414 215 V N 1.445 121.166 119.914 -0.321 0.000 2.569 215 V HA 0.670 4.787 4.120 -0.004 0.000 0.301 215 V C 0.405 176.366 176.094 -0.223 0.000 1.044 215 V CA -0.354 61.817 62.300 -0.215 0.000 0.874 215 V CB 1.524 33.248 31.823 -0.164 0.000 1.002 215 V HN 1.406 nan 8.190 nan 0.000 0.424 216 A N 4.148 126.745 122.820 -0.371 0.000 2.327 216 A HA 0.880 5.198 4.320 -0.004 0.000 0.283 216 A C -0.319 177.164 177.584 -0.168 0.000 1.127 216 A CA 0.084 51.846 52.037 -0.458 0.000 0.810 216 A CB 0.277 18.547 19.000 -1.218 0.000 1.066 216 A HN 1.424 nan 8.150 nan 0.000 0.492 217 H N -2.303 116.677 119.070 -0.151 0.000 2.948 217 H HA 0.591 5.144 4.556 -0.004 0.000 0.315 217 H C -0.126 175.239 175.328 0.061 0.000 1.360 217 H CA -0.092 55.934 56.048 -0.037 0.000 1.125 217 H CB 0.825 30.577 29.762 -0.016 0.000 1.844 217 H HN 0.182 nan 8.280 nan 0.000 0.529 218 S N -0.237 115.602 115.700 0.232 0.000 2.540 218 S HA 0.458 4.925 4.470 -0.004 0.000 0.218 218 S C 0.974 175.698 174.600 0.206 0.000 0.977 218 S CA 0.276 58.600 58.200 0.206 0.000 0.918 218 S CB -0.177 63.200 63.200 0.294 0.000 0.806 218 S HN 1.150 nan 8.310 nan 0.000 0.496 219 G N 1.477 110.504 108.800 0.378 0.000 2.681 219 G HA2 -0.212 3.745 3.960 -0.004 0.000 0.220 219 G HA3 -0.212 3.745 3.960 -0.004 0.000 0.220 219 G C -0.595 174.415 174.900 0.182 0.000 1.353 219 G CA -0.837 44.452 45.100 0.315 0.000 0.872 219 G HN 0.325 nan 8.290 nan 0.000 0.557 220 L N 1.411 122.704 121.223 0.116 0.000 2.426 220 L HA 0.287 4.624 4.340 -0.004 0.000 0.271 220 L C -0.359 176.544 176.870 0.055 0.000 1.169 220 L CA -1.045 53.835 54.840 0.066 0.000 0.836 220 L CB 0.875 42.961 42.059 0.044 0.000 1.112 220 L HN 0.562 nan 8.230 nan 0.000 0.465 221 P HA 0.105 nan 4.420 nan 0.000 0.220 221 P C -0.536 176.781 177.300 0.028 0.000 1.152 221 P CA 0.719 63.833 63.100 0.025 0.000 0.812 221 P CB 0.379 32.086 31.700 0.012 0.000 0.792 222 D N 0.000 120.421 120.400 0.035 0.000 6.856 222 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 222 D CA 0.000 54.026 54.000 0.043 0.000 0.868 222 D CB 0.000 40.802 40.800 0.004 0.000 0.688 222 D HN 0.000 nan 8.370 nan 0.000 0.683