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 1yar_1_C DATA FIRST_RESID 13 DATA SEQUENCE TVFSPDGRLF QVEYAREAVK KGSTALGMKF ANGVLLISDK KVRSRLIEQN DATA SEQUENCE SIEKIQLIDD YVAAVTSGLV ADARVLVDFA RISAQQEKVT YGSLVNIENL DATA SEQUENCE VKRVADQMQQ YTQYGGVRPY GVSLIFAGID QIGPRLFDCD PAGTINEYKA DATA SEQUENCE TAIGSGKDAV VSFLEREYKE NLPEKEAVTL GIKALKSSLE EGEELKAPEI DATA SEQUENCE ASITVGNKYR IYDQEEVKKF L 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 13 T HA 0.000 nan 4.350 nan 0.000 0.228 13 T C 0.000 174.596 174.700 -0.173 0.000 1.109 13 T CA 0.000 62.028 62.100 -0.121 0.000 1.349 13 T CB 0.000 68.793 68.868 -0.125 0.000 0.612 14 V N -0.119 119.694 119.914 -0.169 0.000 3.141 14 V HA 0.928 5.049 4.120 0.000 0.000 0.312 14 V C -0.929 175.045 176.094 -0.201 0.000 1.157 14 V CA -1.385 60.817 62.300 -0.162 0.000 1.041 14 V CB 1.564 33.373 31.823 -0.025 0.000 1.071 14 V HN 0.556 nan 8.190 nan 0.000 0.441 15 F N 2.277 122.217 119.950 -0.017 0.000 2.412 15 F HA 0.606 5.133 4.527 0.000 0.000 0.348 15 F C 1.338 177.153 175.800 0.025 0.000 1.102 15 F CA 0.619 58.609 58.000 -0.017 0.000 1.196 15 F CB 1.447 40.432 39.000 -0.026 0.000 1.144 15 F HN 0.870 nan 8.300 nan 0.000 0.541 16 S N 2.926 118.769 115.700 0.238 0.000 2.624 16 S HA 0.311 4.781 4.470 0.000 0.000 0.263 16 S C -1.857 172.854 174.600 0.185 0.000 1.287 16 S CA -1.074 57.270 58.200 0.240 0.000 0.990 16 S CB 1.135 64.566 63.200 0.385 0.000 0.950 16 S HN 0.402 nan 8.310 nan 0.000 0.561 17 P HA -0.047 nan 4.420 nan 0.000 0.217 17 P C 0.309 177.652 177.300 0.071 0.000 1.148 17 P CA 1.138 64.290 63.100 0.087 0.000 0.828 17 P CB -0.056 31.688 31.700 0.073 0.000 0.783 18 D N -1.999 118.458 120.400 0.095 0.000 2.349 18 D HA 0.148 4.788 4.640 0.000 0.000 0.224 18 D C 1.323 177.651 176.300 0.048 0.000 1.029 18 D CA 0.802 54.840 54.000 0.063 0.000 0.879 18 D CB -0.531 40.315 40.800 0.076 0.000 0.906 18 D HN 0.106 nan 8.370 nan 0.000 0.528 19 G N 1.146 109.999 108.800 0.088 0.000 2.149 19 G HA2 -0.308 3.652 3.960 0.000 0.000 0.235 19 G HA3 -0.308 3.652 3.960 0.000 0.000 0.235 19 G C 0.213 175.242 174.900 0.215 0.000 1.018 19 G CA -0.342 44.848 45.100 0.149 0.000 0.728 19 G HN 0.289 nan 8.290 nan 0.000 0.508 20 R N -0.959 119.563 120.500 0.038 0.000 2.668 20 R HA 0.722 5.062 4.340 0.000 0.000 0.279 20 R C 0.249 176.345 176.300 -0.340 0.000 0.976 20 R CA -0.856 55.091 56.100 -0.256 0.000 0.978 20 R CB 1.129 31.038 30.300 -0.652 0.000 1.133 20 R HN 0.162 nan 8.270 nan 0.000 0.484 21 L N 3.314 124.276 121.223 -0.434 0.000 2.360 21 L HA 0.270 4.610 4.340 0.000 0.000 0.265 21 L C 0.247 176.865 176.870 -0.420 0.000 1.066 21 L CA -0.283 54.312 54.840 -0.407 0.000 0.929 21 L CB 0.376 42.205 42.059 -0.383 0.000 1.306 21 L HN 0.671 nan 8.230 nan 0.000 0.434 22 F N 0.148 119.906 119.950 -0.320 0.000 2.216 22 F HA -0.177 4.350 4.527 0.000 0.000 0.300 22 F C 2.473 177.765 175.800 -0.848 0.000 1.085 22 F CA 1.096 58.742 58.000 -0.590 0.000 1.326 22 F CB -0.049 38.565 39.000 -0.642 0.000 1.027 22 F HN 0.534 nan 8.300 nan 0.000 0.497 23 Q N 0.135 119.727 119.800 -0.346 0.000 2.135 23 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 23 Q C 2.593 178.531 176.000 -0.102 0.000 0.981 23 Q CA 1.392 57.082 55.803 -0.189 0.000 0.856 23 Q CB -0.774 27.927 28.738 -0.062 0.000 0.902 23 Q HN 0.313 nan 8.270 nan 0.000 0.425 24 V N 1.126 120.960 119.914 -0.133 0.000 2.358 24 V HA -0.224 3.896 4.120 0.000 0.000 0.246 24 V C 2.107 178.176 176.094 -0.042 0.000 1.047 24 V CA 1.759 64.017 62.300 -0.071 0.000 1.035 24 V CB -0.520 31.246 31.823 -0.094 0.000 0.658 24 V HN 0.377 nan 8.190 nan 0.000 0.452 25 E N -0.764 119.372 120.200 -0.108 0.000 2.110 25 E HA -0.219 4.131 4.350 0.000 0.000 0.193 25 E C 2.139 178.848 176.600 0.182 0.000 0.988 25 E CA 1.682 58.079 56.400 -0.005 0.000 0.804 25 E CB -0.252 29.419 29.700 -0.048 0.000 0.745 25 E HN 0.750 nan 8.360 nan 0.000 0.458 26 Y N 0.339 120.691 120.300 0.086 0.000 2.263 26 Y HA -0.122 4.428 4.550 0.000 0.000 0.292 26 Y C 2.627 178.554 175.900 0.046 0.000 1.130 26 Y CA -0.038 58.105 58.100 0.072 0.000 1.179 26 Y CB -0.080 38.424 38.460 0.072 0.000 0.998 26 Y HN 0.085 nan 8.280 nan 0.000 0.532 27 A N 1.008 123.944 122.820 0.193 0.000 1.940 27 A HA -0.232 4.088 4.320 0.000 0.000 0.219 27 A C 2.091 179.734 177.584 0.098 0.000 1.176 27 A CA 1.597 53.706 52.037 0.119 0.000 0.631 27 A CB -0.592 18.460 19.000 0.086 0.000 0.814 27 A HN 0.410 nan 8.150 nan 0.000 0.446 28 R N -0.490 120.068 120.500 0.096 0.000 2.189 28 R HA -0.066 4.274 4.340 0.000 0.000 0.223 28 R C 1.762 178.108 176.300 0.076 0.000 1.092 28 R CA 1.062 57.207 56.100 0.075 0.000 0.989 28 R CB -0.115 30.223 30.300 0.064 0.000 0.876 28 R HN 0.507 nan 8.270 nan 0.000 0.457 29 E N 0.663 120.924 120.200 0.101 0.000 2.107 29 E HA -0.099 4.251 4.350 0.000 0.000 0.191 29 E C 2.027 178.656 176.600 0.049 0.000 0.982 29 E CA 1.130 57.575 56.400 0.076 0.000 0.809 29 E CB -0.144 29.605 29.700 0.082 0.000 0.756 29 E HN 0.322 nan 8.360 nan 0.000 0.459 30 A N 1.198 124.050 122.820 0.054 0.000 1.908 30 A HA -0.157 4.163 4.320 0.000 0.000 0.218 30 A C 2.599 180.199 177.584 0.028 0.000 1.181 30 A CA 1.521 53.580 52.037 0.036 0.000 0.627 30 A CB -0.736 18.290 19.000 0.042 0.000 0.818 30 A HN 0.138 nan 8.150 nan 0.000 0.445 31 V N 0.135 120.068 119.914 0.033 0.000 2.407 31 V HA -0.271 3.849 4.120 0.000 0.000 0.248 31 V C 2.308 178.409 176.094 0.011 0.000 1.055 31 V CA 2.290 64.602 62.300 0.020 0.000 1.049 31 V CB -0.681 31.157 31.823 0.025 0.000 0.662 31 V HN 0.551 nan 8.190 nan 0.000 0.455 32 K N -0.064 120.346 120.400 0.018 0.000 2.360 32 K HA -0.125 4.195 4.320 0.000 0.000 0.201 32 K C 1.877 178.479 176.600 0.004 0.000 1.046 32 K CA 0.930 57.224 56.287 0.012 0.000 0.945 32 K CB -0.105 32.407 32.500 0.020 0.000 0.750 32 K HN 0.463 nan 8.250 nan 0.000 0.464 33 K N 0.264 120.666 120.400 0.004 0.000 2.393 33 K HA 0.048 4.368 4.320 0.000 0.000 0.193 33 K C 0.964 177.560 176.600 -0.007 0.000 1.026 33 K CA -0.087 56.199 56.287 -0.001 0.000 1.064 33 K CB 0.651 33.151 32.500 0.000 0.000 0.833 33 K HN 0.086 nan 8.250 nan 0.000 0.521 34 G N 0.604 109.399 108.800 -0.009 0.000 2.634 34 G HA2 0.080 4.040 3.960 0.000 0.000 0.255 34 G HA3 0.080 4.040 3.960 0.000 0.000 0.255 34 G C -0.375 174.511 174.900 -0.023 0.000 1.205 34 G CA -0.537 44.553 45.100 -0.017 0.000 0.884 34 G HN 0.008 nan 8.290 nan 0.000 0.549 35 S N -0.514 115.169 115.700 -0.029 0.000 2.562 35 S HA 0.260 4.730 4.470 0.000 0.000 0.281 35 S C 0.734 175.309 174.600 -0.043 0.000 1.333 35 S CA -0.196 57.983 58.200 -0.034 0.000 1.052 35 S CB 0.729 63.907 63.200 -0.036 0.000 0.884 35 S HN 0.616 nan 8.310 nan 0.000 0.506 36 T N 3.341 117.868 114.554 -0.046 0.000 2.870 36 T HA 0.498 4.848 4.350 0.000 0.000 0.300 36 T C 0.168 174.827 174.700 -0.067 0.000 0.989 36 T CA -0.185 61.882 62.100 -0.055 0.000 1.139 36 T CB 0.506 69.341 68.868 -0.056 0.000 0.920 36 T HN 0.726 nan 8.240 nan 0.000 0.537 37 A N 2.890 125.666 122.820 -0.074 0.000 2.556 37 A HA 0.887 5.207 4.320 0.000 0.000 0.294 37 A C -1.266 176.262 177.584 -0.092 0.000 1.091 37 A CA -0.994 50.992 52.037 -0.084 0.000 0.704 37 A CB 1.271 20.220 19.000 -0.085 0.000 1.300 37 A HN 0.822 nan 8.150 nan 0.000 0.406 38 L N -1.824 119.342 121.223 -0.094 0.000 2.479 38 L HA 1.042 5.382 4.340 0.000 0.000 0.255 38 L C -0.137 176.685 176.870 -0.080 0.000 1.026 38 L CA -0.323 54.458 54.840 -0.099 0.000 0.842 38 L CB 1.549 43.550 42.059 -0.096 0.000 1.444 38 L HN 1.181 nan 8.230 nan 0.000 0.409 39 G N 0.915 109.666 108.800 -0.081 0.000 2.563 39 G HA2 0.772 4.732 3.960 0.000 0.000 0.302 39 G HA3 0.772 4.732 3.960 0.000 0.000 0.302 39 G C -1.338 173.541 174.900 -0.035 0.000 1.301 39 G CA -0.594 44.486 45.100 -0.034 0.000 0.965 39 G HN 1.172 nan 8.290 nan 0.000 0.480 40 M N 0.330 119.954 119.600 0.041 0.000 2.413 40 M HA 0.636 5.116 4.480 0.000 0.000 0.287 40 M C -1.698 174.716 176.300 0.189 0.000 1.186 40 M CA -0.898 54.442 55.300 0.068 0.000 0.927 40 M CB 2.368 35.042 32.600 0.124 0.000 1.715 40 M HN 0.275 nan 8.290 nan 0.000 0.478 41 K N 2.933 123.431 120.400 0.163 0.000 2.174 41 K HA 0.675 4.995 4.320 0.000 0.000 0.275 41 K C -1.061 175.720 176.600 0.301 0.000 1.015 41 K CA -0.260 56.107 56.287 0.134 0.000 0.933 41 K CB 0.929 33.462 32.500 0.054 0.000 1.025 41 K HN 0.566 nan 8.250 nan 0.000 0.463 42 F N -0.669 119.347 119.950 0.109 0.000 2.814 42 F HA 0.695 5.222 4.527 0.000 0.000 0.353 42 F C -0.525 175.303 175.800 0.047 0.000 1.177 42 F CA -1.795 56.253 58.000 0.080 0.000 1.036 42 F CB 0.231 39.270 39.000 0.066 0.000 1.455 42 F HN 0.389 nan 8.300 nan 0.000 0.520 43 A N 1.184 124.159 122.820 0.260 0.000 2.537 43 A HA 0.167 4.487 4.320 0.000 0.000 0.260 43 A C 0.269 177.821 177.584 -0.054 0.000 1.082 43 A CA 0.535 52.632 52.037 0.101 0.000 0.765 43 A CB -1.946 17.150 19.000 0.160 0.000 1.019 43 A HN 0.951 nan 8.150 nan 0.000 0.507 44 N N 0.302 118.923 118.700 -0.130 0.000 2.708 44 N HA -0.192 4.548 4.740 0.000 0.000 0.249 44 N C 0.317 175.624 175.510 -0.339 0.000 1.097 44 N CA 1.090 54.042 53.050 -0.164 0.000 0.710 44 N CB -0.897 37.554 38.487 -0.060 0.000 1.032 44 N HN 1.298 nan 8.380 nan 0.000 0.551 45 G N -1.809 106.579 108.800 -0.688 0.000 2.548 45 G HA2 0.670 4.630 3.960 0.000 0.000 0.301 45 G HA3 0.670 4.630 3.960 0.000 0.000 0.301 45 G C -1.827 172.440 174.900 -1.056 0.000 1.349 45 G CA -0.047 44.451 45.100 -1.003 0.000 0.792 45 G HN 0.388 nan 8.290 nan 0.000 0.481 46 V N -0.398 119.116 119.914 -0.666 0.000 3.048 46 V HA 0.792 4.912 4.120 0.000 0.000 0.303 46 V C -1.597 174.638 176.094 0.235 0.000 1.214 46 V CA -0.515 61.706 62.300 -0.133 0.000 0.984 46 V CB 1.950 33.745 31.823 -0.047 0.000 1.054 46 V HN 1.553 nan 8.190 nan 0.000 0.430 47 L N 4.211 125.631 121.223 0.328 0.000 2.376 47 L HA 0.891 5.231 4.340 0.000 0.000 0.258 47 L C -1.615 175.334 176.870 0.133 0.000 1.013 47 L CA -0.619 54.375 54.840 0.257 0.000 0.822 47 L CB 2.122 44.294 42.059 0.188 0.000 1.388 47 L HN 0.555 nan 8.230 nan 0.000 0.413 48 L N 2.186 123.454 121.223 0.076 0.000 2.388 48 L HA 0.701 5.041 4.340 0.000 0.000 0.264 48 L C -0.975 175.846 176.870 -0.081 0.000 0.998 48 L CA -0.527 54.315 54.840 0.004 0.000 0.817 48 L CB 2.364 44.433 42.059 0.017 0.000 1.338 48 L HN 0.614 nan 8.230 nan 0.000 0.414 49 I N 1.116 121.625 120.570 -0.103 0.000 2.619 49 I HA 0.389 4.559 4.170 0.000 0.000 0.292 49 I C -0.733 175.318 176.117 -0.110 0.000 1.100 49 I CA -0.323 60.894 61.300 -0.139 0.000 1.043 49 I CB 2.387 40.286 38.000 -0.168 0.000 1.239 49 I HN 0.472 nan 8.210 nan 0.000 0.420 50 S N 3.608 119.247 115.700 -0.102 0.000 2.557 50 S HA 0.387 4.857 4.470 0.000 0.000 0.291 50 S C -1.049 173.506 174.600 -0.076 0.000 1.116 50 S CA -0.610 57.539 58.200 -0.085 0.000 0.992 50 S CB 1.588 64.741 63.200 -0.078 0.000 1.028 50 S HN 0.627 nan 8.310 nan 0.000 0.484 51 D N 2.536 122.894 120.400 -0.069 0.000 2.344 51 D HA 0.411 5.051 4.640 0.000 0.000 0.244 51 D C -0.522 175.750 176.300 -0.047 0.000 1.134 51 D CA 0.196 54.163 54.000 -0.057 0.000 0.930 51 D CB 0.678 41.445 40.800 -0.055 0.000 1.175 51 D HN 0.576 nan 8.370 nan 0.000 0.437 52 K N 1.219 121.597 120.400 -0.038 0.000 2.435 52 K HA 0.397 4.717 4.320 0.000 0.000 0.251 52 K C -0.385 176.200 176.600 -0.025 0.000 0.954 52 K CA -1.021 55.247 56.287 -0.031 0.000 0.820 52 K CB 1.770 34.254 32.500 -0.027 0.000 1.292 52 K HN 0.179 nan 8.250 nan 0.000 0.436 53 K N 0.671 121.057 120.400 -0.023 0.000 2.527 53 K HA -0.045 4.275 4.320 0.000 0.000 0.278 53 K C 0.828 177.419 176.600 -0.015 0.000 0.981 53 K CA -0.183 56.093 56.287 -0.018 0.000 1.009 53 K CB 0.372 32.862 32.500 -0.016 0.000 0.895 53 K HN 0.313 nan 8.250 nan 0.000 0.493 54 V N 2.515 122.421 119.914 -0.013 0.000 2.500 54 V HA -0.126 3.994 4.120 0.000 0.000 0.243 54 V C 1.702 177.791 176.094 -0.009 0.000 1.039 54 V CA 0.760 63.054 62.300 -0.010 0.000 1.053 54 V CB -0.717 31.100 31.823 -0.010 0.000 0.695 54 V HN 0.870 nan 8.190 nan 0.000 0.463 55 R N 0.839 121.333 120.500 -0.009 0.000 3.736 55 R HA -0.315 4.025 4.340 0.000 0.000 0.347 55 R C 0.828 177.125 176.300 -0.006 0.000 0.518 55 R CA 2.646 58.742 56.100 -0.007 0.000 1.088 55 R CB -1.551 28.745 30.300 -0.007 0.000 0.808 55 R HN 0.703 nan 8.270 nan 0.000 0.532 56 S N -1.194 114.503 115.700 -0.005 0.000 2.611 56 S HA 0.375 4.846 4.470 0.000 0.000 0.268 56 S C 0.307 174.905 174.600 -0.004 0.000 1.156 56 S CA -0.189 58.008 58.200 -0.004 0.000 0.817 56 S CB 1.841 65.039 63.200 -0.004 0.000 1.122 56 S HN 0.595 nan 8.310 nan 0.000 0.466 57 R N 0.426 120.924 120.500 -0.003 0.000 2.280 57 R HA 0.225 4.565 4.340 0.000 0.000 0.207 57 R C 1.116 177.415 176.300 -0.002 0.000 1.043 57 R CA 0.960 57.059 56.100 -0.002 0.000 1.006 57 R CB -0.827 29.473 30.300 -0.002 0.000 0.885 57 R HN 0.643 nan 8.270 nan 0.000 0.467 58 L N 0.828 122.050 121.223 -0.002 0.000 2.478 58 L HA 0.143 4.483 4.340 0.000 0.000 0.223 58 L C 0.825 177.694 176.870 -0.002 0.000 1.140 58 L CA 0.041 54.880 54.840 -0.002 0.000 0.842 58 L CB -0.159 41.898 42.059 -0.002 0.000 0.953 58 L HN 0.164 nan 8.230 nan 0.000 0.452 59 I N 1.013 121.581 120.570 -0.003 0.000 2.529 59 I HA 0.022 4.192 4.170 0.000 0.000 0.284 59 I C 0.691 176.806 176.117 -0.003 0.000 1.082 59 I CA 0.031 61.329 61.300 -0.004 0.000 1.406 59 I CB 0.912 38.909 38.000 -0.005 0.000 1.405 59 I HN 0.069 nan 8.210 nan 0.000 0.548 60 E N 5.567 125.765 120.200 -0.003 0.000 2.159 60 E HA -0.043 4.307 4.350 0.000 0.000 0.272 60 E C 0.681 177.279 176.600 -0.004 0.000 1.138 60 E CA -0.038 56.360 56.400 -0.003 0.000 0.915 60 E CB 0.952 30.651 29.700 -0.003 0.000 1.028 60 E HN 0.413 nan 8.360 nan 0.000 0.423 61 Q N 3.372 123.170 119.800 -0.003 0.000 2.124 61 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 61 Q C 1.021 177.019 176.000 -0.004 0.000 0.977 61 Q CA 1.430 57.231 55.803 -0.003 0.000 0.850 61 Q CB 0.124 28.861 28.738 -0.001 0.000 0.901 61 Q HN 0.461 nan 8.270 nan 0.000 0.429 62 N N -0.528 118.171 118.700 -0.002 0.000 2.416 62 N HA 0.018 4.758 4.740 0.000 0.000 0.215 62 N C -0.603 174.904 175.510 -0.005 0.000 1.208 62 N CA 0.132 53.182 53.050 -0.001 0.000 0.834 62 N CB 0.481 38.969 38.487 0.002 0.000 1.072 62 N HN -0.080 nan 8.380 nan 0.000 0.472 63 S N 0.091 115.787 115.700 -0.008 0.000 2.569 63 S HA 0.516 4.987 4.470 0.000 0.000 0.280 63 S C -0.287 174.305 174.600 -0.013 0.000 1.111 63 S CA -0.651 57.543 58.200 -0.009 0.000 0.887 63 S CB 0.680 63.876 63.200 -0.007 0.000 1.095 63 S HN 0.153 nan 8.310 nan 0.000 0.476 64 I N 1.946 122.507 120.570 -0.014 0.000 7.063 64 I HA -0.160 4.010 4.170 0.000 0.000 0.126 64 I C -0.080 176.023 176.117 -0.025 0.000 1.739 64 I CA 0.549 61.838 61.300 -0.018 0.000 2.259 64 I CB -1.150 36.841 38.000 -0.015 0.000 3.408 64 I HN 0.469 nan 8.210 nan 0.000 0.232 65 E N 3.741 123.924 120.200 -0.029 0.000 2.414 65 E HA 0.057 4.407 4.350 0.000 0.000 0.263 65 E C 1.356 177.927 176.600 -0.048 0.000 1.000 65 E CA -0.136 56.242 56.400 -0.036 0.000 0.914 65 E CB 0.605 30.282 29.700 -0.038 0.000 0.948 65 E HN 0.313 nan 8.360 nan 0.000 0.444 66 K N 1.546 121.914 120.400 -0.053 0.000 2.103 66 K HA 0.048 4.368 4.320 0.000 0.000 0.204 66 K C 0.835 177.383 176.600 -0.086 0.000 1.052 66 K CA 0.630 56.877 56.287 -0.066 0.000 0.945 66 K CB 0.061 32.523 32.500 -0.063 0.000 0.722 66 K HN 0.476 nan 8.250 nan 0.000 0.443 67 I N 2.405 122.924 120.570 -0.086 0.000 2.352 67 I HA 0.035 4.205 4.170 0.000 0.000 0.290 67 I C -0.271 175.775 176.117 -0.118 0.000 1.036 67 I CA 0.038 61.272 61.300 -0.110 0.000 1.336 67 I CB 0.737 38.675 38.000 -0.103 0.000 1.407 67 I HN -0.009 nan 8.210 nan 0.000 0.497 68 Q N 6.316 126.030 119.800 -0.143 0.000 2.325 68 Q HA 0.503 4.843 4.340 0.000 0.000 0.270 68 Q C -1.042 174.863 176.000 -0.158 0.000 1.020 68 Q CA -0.630 55.097 55.803 -0.127 0.000 0.785 68 Q CB 2.680 31.359 28.738 -0.098 0.000 1.259 68 Q HN 0.569 nan 8.270 nan 0.000 0.452 69 L N 3.715 124.843 121.223 -0.159 0.000 2.455 69 L HA 0.053 4.393 4.340 0.000 0.000 0.272 69 L C 0.744 177.567 176.870 -0.078 0.000 1.174 69 L CA -0.170 54.564 54.840 -0.177 0.000 0.869 69 L CB 0.369 42.335 42.059 -0.154 0.000 1.130 69 L HN 0.697 nan 8.230 nan 0.000 0.474 70 I N 0.997 121.547 120.570 -0.033 0.000 2.628 70 I HA 0.025 4.195 4.170 0.000 0.000 0.255 70 I C 0.711 176.851 176.117 0.038 0.000 1.119 70 I CA 1.002 62.327 61.300 0.041 0.000 1.448 70 I CB -0.865 37.218 38.000 0.138 0.000 1.133 70 I HN 0.719 nan 8.210 nan 0.000 0.438 71 D N -1.477 118.951 120.400 0.047 0.000 2.921 71 D HA 0.071 4.712 4.640 0.000 0.000 0.329 71 D C 0.230 176.534 176.300 0.006 0.000 1.293 71 D CA -0.425 53.601 54.000 0.045 0.000 0.964 71 D CB 0.284 41.144 40.800 0.100 0.000 1.435 71 D HN -0.300 nan 8.370 nan 0.000 0.548 72 D N -1.395 118.960 120.400 -0.076 0.000 2.309 72 D HA -0.067 4.573 4.640 0.000 0.000 0.212 72 D C 0.511 176.581 176.300 -0.383 0.000 0.968 72 D CA 1.223 55.042 54.000 -0.302 0.000 0.882 72 D CB -0.047 40.422 40.800 -0.553 0.000 0.918 72 D HN 0.390 nan 8.370 nan 0.000 0.503 73 Y N -0.926 119.510 120.300 0.228 0.000 2.500 73 Y HA 0.269 4.819 4.550 0.000 0.000 0.246 73 Y C 0.129 176.248 175.900 0.366 0.000 1.146 73 Y CA -0.304 57.948 58.100 0.254 0.000 1.230 73 Y CB 1.235 39.772 38.460 0.128 0.000 1.214 73 Y HN -0.319 nan 8.280 nan 0.000 0.526 74 V N 0.336 120.506 119.914 0.427 0.000 2.733 74 V HA 0.844 4.964 4.120 0.000 0.000 0.306 74 V C -0.549 175.590 176.094 0.075 0.000 1.084 74 V CA -1.138 61.368 62.300 0.345 0.000 0.905 74 V CB 1.438 33.421 31.823 0.266 0.000 1.010 74 V HN 0.081 nan 8.190 nan 0.000 0.424 75 A N 3.125 125.933 122.820 -0.021 0.000 2.479 75 A HA 1.083 5.403 4.320 0.000 0.000 0.296 75 A C -0.552 176.971 177.584 -0.101 0.000 1.121 75 A CA -0.219 51.664 52.037 -0.258 0.000 0.743 75 A CB 2.124 20.664 19.000 -0.767 0.000 1.323 75 A HN 1.761 nan 8.150 nan 0.000 0.415 76 A N -0.363 122.331 122.820 -0.210 0.000 2.498 76 A HA 0.808 5.128 4.320 0.000 0.000 0.298 76 A C -1.254 176.167 177.584 -0.272 0.000 1.075 76 A CA -0.520 51.301 52.037 -0.360 0.000 0.714 76 A CB 1.531 20.129 19.000 -0.670 0.000 1.299 76 A HN 2.045 nan 8.150 nan 0.000 0.407 77 V N 0.808 120.560 119.914 -0.269 0.000 2.914 77 V HA 0.898 5.018 4.120 0.000 0.000 0.314 77 V C -0.177 175.797 176.094 -0.200 0.000 1.084 77 V CA 0.452 62.639 62.300 -0.189 0.000 0.963 77 V CB 2.459 34.202 31.823 -0.135 0.000 1.025 77 V HN 1.601 nan 8.190 nan 0.000 0.432 78 T N 1.632 116.098 114.554 -0.146 0.000 2.901 78 T HA 0.777 5.127 4.350 0.000 0.000 0.293 78 T C -0.698 173.954 174.700 -0.080 0.000 1.084 78 T CA -0.633 61.394 62.100 -0.122 0.000 1.008 78 T CB 1.755 70.555 68.868 -0.113 0.000 1.170 78 T HN 0.959 nan 8.240 nan 0.000 0.509 79 S N -0.376 115.289 115.700 -0.060 0.000 2.540 79 S HA 0.851 5.321 4.470 0.000 0.000 0.275 79 S C 0.111 174.699 174.600 -0.020 0.000 1.123 79 S CA 0.664 58.840 58.200 -0.039 0.000 0.907 79 S CB 0.889 64.066 63.200 -0.038 0.000 1.081 79 S HN 2.203 nan 8.310 nan 0.000 0.476 80 G N 2.549 111.342 108.800 -0.011 0.000 2.295 80 G HA2 -0.036 3.924 3.960 0.000 0.000 0.195 80 G HA3 -0.036 3.924 3.960 0.000 0.000 0.195 80 G C -1.368 173.536 174.900 0.007 0.000 1.269 80 G CA -0.604 44.499 45.100 0.005 0.000 1.170 80 G HN 0.973 nan 8.290 nan 0.000 0.511 81 L N 1.299 122.534 121.223 0.020 0.000 2.562 81 L HA 0.193 4.533 4.340 0.000 0.000 0.271 81 L C 2.081 178.961 176.870 0.017 0.000 1.167 81 L CA -0.020 54.833 54.840 0.021 0.000 0.917 81 L CB 1.014 43.093 42.059 0.033 0.000 1.187 81 L HN 0.494 nan 8.230 nan 0.000 0.482 82 V N 4.457 124.376 119.914 0.007 0.000 2.427 82 V HA -0.264 3.856 4.120 0.000 0.000 0.248 82 V C 2.280 178.379 176.094 0.008 0.000 1.051 82 V CA 2.227 64.527 62.300 0.001 0.000 1.048 82 V CB 0.160 31.979 31.823 -0.006 0.000 0.666 82 V HN 0.999 nan 8.190 nan 0.000 0.456 83 A N -0.598 122.232 122.820 0.017 0.000 1.898 83 A HA -0.194 4.126 4.320 0.000 0.000 0.216 83 A C 1.901 179.512 177.584 0.045 0.000 1.181 83 A CA 1.830 53.882 52.037 0.025 0.000 0.620 83 A CB -0.709 18.305 19.000 0.022 0.000 0.819 83 A HN 0.577 nan 8.150 nan 0.000 0.442 84 D N 0.274 120.713 120.400 0.064 0.000 2.123 84 D HA -0.089 4.551 4.640 0.000 0.000 0.196 84 D C 2.193 178.542 176.300 0.082 0.000 0.992 84 D CA 1.657 55.737 54.000 0.133 0.000 0.833 84 D CB -0.366 40.535 40.800 0.169 0.000 0.954 84 D HN 0.421 nan 8.370 nan 0.000 0.455 85 A N 0.508 123.345 122.820 0.029 0.000 1.933 85 A HA -0.197 4.123 4.320 0.000 0.000 0.218 85 A C 2.156 179.726 177.584 -0.023 0.000 1.175 85 A CA 1.624 53.649 52.037 -0.020 0.000 0.628 85 A CB -0.506 18.475 19.000 -0.032 0.000 0.814 85 A HN 0.139 nan 8.150 nan 0.000 0.444 86 R N -0.318 120.181 120.500 -0.002 0.000 2.081 86 R HA -0.103 4.237 4.340 0.000 0.000 0.235 86 R C 1.915 178.226 176.300 0.018 0.000 1.131 86 R CA 1.778 57.880 56.100 0.003 0.000 0.960 86 R CB -0.424 29.881 30.300 0.009 0.000 0.856 86 R HN 0.305 nan 8.270 nan 0.000 0.436 87 V N 1.451 121.386 119.914 0.035 0.000 2.332 87 V HA -0.265 3.855 4.120 0.000 0.000 0.248 87 V C 2.373 178.481 176.094 0.024 0.000 1.055 87 V CA 1.747 64.080 62.300 0.055 0.000 1.038 87 V CB -0.383 31.506 31.823 0.110 0.000 0.651 87 V HN 0.350 nan 8.190 nan 0.000 0.450 88 L N -0.682 120.497 121.223 -0.073 0.000 2.093 88 L HA -0.122 4.218 4.340 0.000 0.000 0.208 88 L C 2.454 179.359 176.870 0.059 0.000 1.085 88 L CA 0.945 55.714 54.840 -0.118 0.000 0.755 88 L CB -0.569 41.325 42.059 -0.275 0.000 0.904 88 L HN 0.191 nan 8.230 nan 0.000 0.435 89 V N -0.180 119.750 119.914 0.028 0.000 2.343 89 V HA -0.284 3.836 4.120 0.000 0.000 0.247 89 V C 2.112 178.249 176.094 0.072 0.000 1.051 89 V CA 1.838 64.165 62.300 0.046 0.000 1.036 89 V CB -0.507 31.309 31.823 -0.012 0.000 0.654 89 V HN 0.432 nan 8.190 nan 0.000 0.451 90 D N -0.373 120.067 120.400 0.066 0.000 2.104 90 D HA -0.209 4.431 4.640 0.000 0.000 0.194 90 D C 1.885 178.232 176.300 0.079 0.000 0.994 90 D CA 1.503 55.540 54.000 0.061 0.000 0.830 90 D CB -0.390 40.448 40.800 0.064 0.000 0.959 90 D HN 0.478 nan 8.370 nan 0.000 0.452 91 F N 1.592 121.531 119.950 -0.019 0.000 2.102 91 F HA -0.180 4.347 4.527 0.000 0.000 0.298 91 F C 2.231 178.025 175.800 -0.010 0.000 1.105 91 F CA 1.740 59.727 58.000 -0.023 0.000 1.239 91 F CB -0.180 38.785 39.000 -0.059 0.000 0.991 91 F HN -0.054 nan 8.300 nan 0.000 0.474 92 A N 0.691 123.623 122.820 0.185 0.000 1.908 92 A HA -0.221 4.099 4.320 0.000 0.000 0.218 92 A C 2.298 179.876 177.584 -0.010 0.000 1.181 92 A CA 1.929 54.033 52.037 0.112 0.000 0.627 92 A CB -0.782 18.398 19.000 0.301 0.000 0.818 92 A HN 0.492 nan 8.150 nan 0.000 0.445 93 R N -0.746 119.754 120.500 0.001 0.000 2.073 93 R HA -0.032 4.308 4.340 0.000 0.000 0.234 93 R C 2.018 178.276 176.300 -0.071 0.000 1.134 93 R CA 1.660 57.750 56.100 -0.017 0.000 0.952 93 R CB -0.453 29.844 30.300 -0.005 0.000 0.850 93 R HN 0.583 nan 8.270 nan 0.000 0.433 94 I N -0.160 120.335 120.570 -0.125 0.000 2.252 94 I HA -0.258 3.912 4.170 0.000 0.000 0.245 94 I C 2.536 178.521 176.117 -0.221 0.000 1.102 94 I CA 1.021 62.225 61.300 -0.160 0.000 1.385 94 I CB -0.260 37.636 38.000 -0.173 0.000 1.064 94 I HN 0.138 nan 8.210 nan 0.000 0.414 95 S N 0.412 115.897 115.700 -0.358 0.000 2.368 95 S HA -0.187 4.283 4.470 0.000 0.000 0.225 95 S C 2.235 176.740 174.600 -0.158 0.000 1.030 95 S CA 1.435 59.432 58.200 -0.339 0.000 0.999 95 S CB -0.225 62.682 63.200 -0.488 0.000 0.844 95 S HN 0.478 nan 8.310 nan 0.000 0.459 96 A N 1.207 123.961 122.820 -0.110 0.000 1.883 96 A HA -0.134 4.186 4.320 0.000 0.000 0.217 96 A C 2.207 179.777 177.584 -0.023 0.000 1.186 96 A CA 1.583 53.596 52.037 -0.041 0.000 0.624 96 A CB -0.766 18.232 19.000 -0.003 0.000 0.822 96 A HN 0.524 nan 8.150 nan 0.000 0.444 97 Q N -0.239 119.538 119.800 -0.038 0.000 2.084 97 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 97 Q C 2.190 178.168 176.000 -0.038 0.000 0.978 97 Q CA 1.805 57.592 55.803 -0.027 0.000 0.844 97 Q CB -0.552 28.166 28.738 -0.032 0.000 0.898 97 Q HN 0.836 nan 8.270 nan 0.000 0.426 98 Q N 0.369 120.130 119.800 -0.065 0.000 2.096 98 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 98 Q C 2.056 178.025 176.000 -0.051 0.000 0.982 98 Q CA 1.550 57.311 55.803 -0.070 0.000 0.850 98 Q CB -0.139 28.543 28.738 -0.094 0.000 0.901 98 Q HN 0.478 nan 8.270 nan 0.000 0.422 99 E N 1.173 121.366 120.200 -0.010 0.000 2.051 99 E HA -0.207 4.143 4.350 0.000 0.000 0.192 99 E C 1.720 178.376 176.600 0.093 0.000 0.991 99 E CA 1.117 57.566 56.400 0.081 0.000 0.799 99 E CB 0.154 29.920 29.700 0.110 0.000 0.748 99 E HN 0.188 nan 8.360 nan 0.000 0.449 100 K N -0.055 120.376 120.400 0.052 0.000 2.097 100 K HA -0.120 4.200 4.320 0.000 0.000 0.206 100 K C 2.131 178.741 176.600 0.016 0.000 1.049 100 K CA 1.348 57.665 56.287 0.050 0.000 0.933 100 K CB 0.009 32.535 32.500 0.043 0.000 0.717 100 K HN 0.058 nan 8.250 nan 0.000 0.442 101 V N 1.018 120.919 119.914 -0.021 0.000 2.358 101 V HA -0.226 3.894 4.120 0.000 0.000 0.246 101 V C 2.110 178.144 176.094 -0.100 0.000 1.047 101 V CA 2.011 64.282 62.300 -0.048 0.000 1.035 101 V CB -0.504 31.288 31.823 -0.053 0.000 0.658 101 V HN 0.385 nan 8.190 nan 0.000 0.452 102 T N -0.835 113.610 114.554 -0.182 0.000 2.737 102 T HA -0.154 4.197 4.350 0.000 0.000 0.265 102 T C 1.630 176.058 174.700 -0.454 0.000 1.038 102 T CA 1.957 63.819 62.100 -0.397 0.000 1.144 102 T CB -0.251 68.222 68.868 -0.658 0.000 0.866 102 T HN 0.544 nan 8.240 nan 0.000 0.434 103 Y N -0.326 119.964 120.300 -0.017 0.000 2.498 103 Y HA 0.433 4.983 4.550 0.000 0.000 0.259 103 Y C 2.089 177.980 175.900 -0.014 0.000 1.086 103 Y CA -0.063 58.027 58.100 -0.016 0.000 1.287 103 Y CB 0.195 38.643 38.460 -0.019 0.000 1.146 103 Y HN 0.330 nan 8.280 nan 0.000 0.523 104 G N 0.176 109.038 108.800 0.103 0.000 2.234 104 G HA2 -0.218 3.742 3.960 0.000 0.000 0.235 104 G HA3 -0.218 3.742 3.960 0.000 0.000 0.235 104 G C 0.277 175.214 174.900 0.061 0.000 0.997 104 G CA 0.247 45.384 45.100 0.063 0.000 0.623 104 G HN 0.679 nan 8.290 nan 0.000 0.514 105 S N -1.434 114.317 115.700 0.085 0.000 2.611 105 S HA 0.690 5.160 4.470 0.000 0.000 0.268 105 S C -1.085 173.548 174.600 0.055 0.000 1.156 105 S CA -0.449 57.780 58.200 0.047 0.000 0.817 105 S CB 1.924 65.125 63.200 0.003 0.000 1.122 105 S HN 1.151 nan 8.310 nan 0.000 0.466 106 L N 2.870 124.107 121.223 0.022 0.000 2.287 106 L HA 0.492 4.832 4.340 0.000 0.000 0.280 106 L C 0.411 177.263 176.870 -0.030 0.000 1.055 106 L CA -0.483 54.363 54.840 0.010 0.000 0.863 106 L CB 0.801 42.878 42.059 0.031 0.000 1.245 106 L HN 0.772 nan 8.230 nan 0.000 0.432 107 V N 3.323 123.202 119.914 -0.059 0.000 2.379 107 V HA -0.033 4.087 4.120 0.000 0.000 0.245 107 V C 0.770 176.832 176.094 -0.053 0.000 1.044 107 V CA 1.133 63.391 62.300 -0.071 0.000 1.036 107 V CB -0.351 31.409 31.823 -0.104 0.000 0.664 107 V HN 0.758 nan 8.190 nan 0.000 0.453 108 N N -0.595 118.071 118.700 -0.056 0.000 2.504 108 N HA 0.320 5.060 4.740 0.000 0.000 0.280 108 N C 0.363 175.848 175.510 -0.041 0.000 1.052 108 N CA -0.269 52.763 53.050 -0.031 0.000 0.887 108 N CB 1.589 40.051 38.487 -0.042 0.000 1.323 108 N HN 0.117 nan 8.380 nan 0.000 0.509 109 I N 1.728 122.301 120.570 0.005 0.000 2.423 109 I HA -0.247 3.923 4.170 0.000 0.000 0.254 109 I C 2.105 178.076 176.117 -0.244 0.000 1.151 109 I CA 1.004 62.282 61.300 -0.036 0.000 1.421 109 I CB 0.092 38.164 38.000 0.119 0.000 1.079 109 I HN 0.669 nan 8.210 nan 0.000 0.431 110 E N 1.320 121.365 120.200 -0.259 0.000 2.171 110 E HA -0.274 4.076 4.350 0.000 0.000 0.197 110 E C 1.722 178.084 176.600 -0.397 0.000 0.997 110 E CA 1.846 57.905 56.400 -0.568 0.000 0.810 110 E CB 0.000 29.556 29.700 -0.240 0.000 0.738 110 E HN 0.584 nan 8.360 nan 0.000 0.467 111 N N 0.113 118.674 118.700 -0.233 0.000 2.216 111 N HA -0.129 4.611 4.740 0.000 0.000 0.183 111 N C 1.706 177.107 175.510 -0.182 0.000 1.017 111 N CA 0.875 53.822 53.050 -0.172 0.000 0.861 111 N CB -0.150 38.268 38.487 -0.115 0.000 0.986 111 N HN 0.115 nan 8.380 nan 0.000 0.428 112 L N 0.672 121.767 121.223 -0.213 0.000 2.017 112 L HA -0.093 4.247 4.340 0.000 0.000 0.208 112 L C 1.753 178.402 176.870 -0.368 0.000 1.073 112 L CA 1.419 56.118 54.840 -0.236 0.000 0.745 112 L CB -0.469 41.453 42.059 -0.228 0.000 0.894 112 L HN -0.014 nan 8.230 nan 0.000 0.432 113 V N -0.200 119.375 119.914 -0.565 0.000 2.343 113 V HA -0.304 3.816 4.120 0.000 0.000 0.247 113 V C 2.602 178.479 176.094 -0.362 0.000 1.051 113 V CA 2.108 63.997 62.300 -0.685 0.000 1.036 113 V CB -0.739 30.580 31.823 -0.839 0.000 0.654 113 V HN 0.468 nan 8.190 nan 0.000 0.451 114 K N -0.205 120.021 120.400 -0.291 0.000 2.103 114 K HA -0.180 4.140 4.320 0.000 0.000 0.207 114 K C 2.387 178.940 176.600 -0.077 0.000 1.048 114 K CA 1.488 57.683 56.287 -0.154 0.000 0.930 114 K CB -0.247 32.177 32.500 -0.127 0.000 0.716 114 K HN 0.422 nan 8.250 nan 0.000 0.444 115 R N 0.375 120.843 120.500 -0.052 0.000 2.075 115 R HA -0.081 4.259 4.340 0.000 0.000 0.232 115 R C 2.327 178.713 176.300 0.143 0.000 1.126 115 R CA 1.129 57.272 56.100 0.072 0.000 0.963 115 R CB -0.384 29.977 30.300 0.102 0.000 0.858 115 R HN 0.014 nan 8.270 nan 0.000 0.435 116 V N 1.112 121.081 119.914 0.091 0.000 2.295 116 V HA -0.229 3.891 4.120 0.000 0.000 0.246 116 V C 2.463 178.490 176.094 -0.111 0.000 1.049 116 V CA 1.990 64.304 62.300 0.023 0.000 1.024 116 V CB -0.720 31.136 31.823 0.056 0.000 0.648 116 V HN 0.390 nan 8.190 nan 0.000 0.447 117 A N -0.255 122.524 122.820 -0.069 0.000 1.972 117 A HA -0.237 4.083 4.320 0.000 0.000 0.219 117 A C 1.945 179.509 177.584 -0.034 0.000 1.169 117 A CA 1.956 53.965 52.037 -0.046 0.000 0.635 117 A CB -0.534 18.447 19.000 -0.032 0.000 0.810 117 A HN 0.548 nan 8.150 nan 0.000 0.446 118 D N -1.013 119.371 120.400 -0.028 0.000 2.149 118 D HA -0.110 4.530 4.640 0.000 0.000 0.201 118 D C 2.060 178.361 176.300 0.001 0.000 0.972 118 D CA 1.544 55.549 54.000 0.007 0.000 0.835 118 D CB -0.333 40.485 40.800 0.029 0.000 0.966 118 D HN 0.567 nan 8.370 nan 0.000 0.476 119 Q N 0.301 120.036 119.800 -0.108 0.000 2.096 119 Q HA -0.109 4.231 4.340 0.000 0.000 0.204 119 Q C 2.035 178.020 176.000 -0.025 0.000 0.982 119 Q CA 1.453 57.139 55.803 -0.196 0.000 0.850 119 Q CB -0.178 28.097 28.738 -0.772 0.000 0.901 119 Q HN 0.261 nan 8.270 nan 0.000 0.422 120 M N -0.391 119.156 119.600 -0.088 0.000 2.132 120 M HA -0.159 4.321 4.480 0.000 0.000 0.263 120 M C 2.315 178.719 176.300 0.173 0.000 1.065 120 M CA 1.595 56.939 55.300 0.074 0.000 1.122 120 M CB -0.381 32.206 32.600 -0.022 0.000 1.365 120 M HN 0.260 nan 8.290 nan 0.000 0.411 121 Q N 1.145 121.009 119.800 0.106 0.000 2.096 121 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 121 Q C 1.789 177.887 176.000 0.163 0.000 0.982 121 Q CA 1.872 57.739 55.803 0.107 0.000 0.850 121 Q CB -0.241 28.540 28.738 0.072 0.000 0.901 121 Q HN 0.624 nan 8.270 nan 0.000 0.422 122 Q N -0.925 119.004 119.800 0.215 0.000 2.135 122 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 122 Q C 1.526 177.683 176.000 0.262 0.000 0.981 122 Q CA 1.415 57.373 55.803 0.258 0.000 0.856 122 Q CB -0.143 28.716 28.738 0.202 0.000 0.902 122 Q HN 0.451 nan 8.270 nan 0.000 0.425 123 Y N 0.003 120.359 120.300 0.093 0.000 2.578 123 Y HA -0.072 4.478 4.550 0.000 0.000 0.297 123 Y C 2.204 178.116 175.900 0.020 0.000 1.176 123 Y CA 1.216 59.339 58.100 0.037 0.000 1.315 123 Y CB -0.081 38.349 38.460 -0.049 0.000 1.031 123 Y HN 0.206 nan 8.280 nan 0.000 0.524 124 T N -4.536 110.104 114.554 0.143 0.000 3.040 124 T HA 0.041 4.391 4.350 0.000 0.000 0.250 124 T C 1.476 176.155 174.700 -0.034 0.000 1.058 124 T CA 0.328 62.448 62.100 0.032 0.000 0.988 124 T CB 0.267 69.138 68.868 0.006 0.000 0.993 124 T HN 0.357 nan 8.240 nan 0.000 0.519 125 Q N -0.891 118.914 119.800 0.008 0.000 2.391 125 Q HA 0.314 4.654 4.340 0.000 0.000 0.243 125 Q C -0.717 175.145 176.000 -0.232 0.000 0.874 125 Q CA -0.249 55.492 55.803 -0.104 0.000 0.950 125 Q CB 0.563 29.249 28.738 -0.088 0.000 1.103 125 Q HN 0.615 nan 8.270 nan 0.000 0.544 126 Y N -0.114 120.129 120.300 -0.095 0.000 2.334 126 Y HA 0.510 5.060 4.550 0.000 0.000 0.328 126 Y C 0.852 176.678 175.900 -0.123 0.000 1.130 126 Y CA -0.418 57.613 58.100 -0.115 0.000 1.163 126 Y CB 1.463 39.826 38.460 -0.162 0.000 1.207 126 Y HN 0.063 nan 8.280 nan 0.000 0.471 127 G N 0.343 109.162 108.800 0.033 0.000 2.606 127 G HA2 0.398 4.358 3.960 0.000 0.000 0.252 127 G HA3 0.398 4.358 3.960 0.000 0.000 0.252 127 G C 0.836 175.733 174.900 -0.006 0.000 1.206 127 G CA 0.046 45.145 45.100 -0.002 0.000 0.861 127 G HN 1.218 nan 8.290 nan 0.000 0.561 128 G N -1.864 106.922 108.800 -0.025 0.000 2.195 128 G HA2 0.002 3.963 3.960 0.000 0.000 0.246 128 G HA3 0.002 3.963 3.960 0.000 0.000 0.246 128 G C 0.340 175.202 174.900 -0.062 0.000 0.984 128 G CA 0.918 45.996 45.100 -0.036 0.000 0.633 128 G HN 2.129 nan 8.290 nan 0.000 0.525 129 V N -2.177 117.687 119.914 -0.084 0.000 3.040 129 V HA 0.954 5.074 4.120 0.000 0.000 0.312 129 V C -0.043 176.030 176.094 -0.036 0.000 1.115 129 V CA -0.778 61.465 62.300 -0.094 0.000 0.998 129 V CB 1.691 33.340 31.823 -0.289 0.000 1.042 129 V HN 0.953 nan 8.190 nan 0.000 0.433 130 R N 1.456 121.956 120.500 -0.000 0.000 2.643 130 R HA 0.799 5.139 4.340 0.000 0.000 0.272 130 R C -2.841 173.471 176.300 0.020 0.000 0.995 130 R CA -1.834 54.270 56.100 0.008 0.000 1.032 130 R CB 1.020 31.321 30.300 0.002 0.000 1.126 130 R HN 0.490 nan 8.270 nan 0.000 0.505 131 P HA -0.039 nan 4.420 nan 0.000 0.270 131 P C -1.119 176.147 177.300 -0.057 0.000 1.223 131 P CA -0.014 63.109 63.100 0.038 0.000 0.785 131 P CB 0.195 31.932 31.700 0.062 0.000 0.923 132 Y N -0.176 120.115 120.300 -0.016 0.000 2.442 132 Y HA 0.294 4.844 4.550 0.000 0.000 0.330 132 Y C 1.848 177.738 175.900 -0.017 0.000 1.129 132 Y CA 0.354 58.420 58.100 -0.057 0.000 1.365 132 Y CB 0.027 38.412 38.460 -0.125 0.000 1.233 132 Y HN 0.382 nan 8.280 nan 0.000 0.529 133 G N 3.208 112.084 108.800 0.126 0.000 3.717 133 G HA2 0.427 4.387 3.960 0.000 0.000 0.258 133 G HA3 0.427 4.387 3.960 0.000 0.000 0.258 133 G C -1.019 173.924 174.900 0.073 0.000 1.088 133 G CA -0.132 45.020 45.100 0.086 0.000 1.737 133 G HN 0.396 nan 8.290 nan 0.000 0.648 134 V N -0.118 119.842 119.914 0.076 0.000 2.808 134 V HA 0.555 4.675 4.120 0.000 0.000 0.308 134 V C -0.311 175.795 176.094 0.020 0.000 1.099 134 V CA -0.808 61.512 62.300 0.034 0.000 0.920 134 V CB 2.106 33.936 31.823 0.012 0.000 1.014 134 V HN 0.289 nan 8.190 nan 0.000 0.425 135 S N 4.050 119.751 115.700 0.002 0.000 2.532 135 S HA 0.906 5.376 4.470 0.000 0.000 0.301 135 S C -0.910 173.667 174.600 -0.038 0.000 1.083 135 S CA -0.532 57.668 58.200 0.001 0.000 1.025 135 S CB 1.629 64.833 63.200 0.008 0.000 1.056 135 S HN 0.473 nan 8.310 nan 0.000 0.494 136 L N 2.168 123.371 121.223 -0.033 0.000 2.370 136 L HA 0.651 4.991 4.340 0.000 0.000 0.266 136 L C -0.848 175.968 176.870 -0.090 0.000 1.002 136 L CA -0.343 54.411 54.840 -0.144 0.000 0.818 136 L CB 1.319 43.217 42.059 -0.269 0.000 1.325 136 L HN 0.551 nan 8.230 nan 0.000 0.418 137 I N 1.654 122.119 120.570 -0.174 0.000 2.378 137 I HA 0.416 4.586 4.170 0.000 0.000 0.291 137 I C -1.040 174.976 176.117 -0.169 0.000 0.992 137 I CA -0.223 61.041 61.300 -0.060 0.000 1.154 137 I CB 1.244 39.212 38.000 -0.052 0.000 1.315 137 I HN 0.322 nan 8.210 nan 0.000 0.448 138 F N 4.719 124.756 119.950 0.144 0.000 2.436 138 F HA 0.731 5.258 4.527 0.000 0.000 0.340 138 F C 0.362 176.291 175.800 0.214 0.000 1.113 138 F CA -0.493 57.605 58.000 0.163 0.000 1.022 138 F CB 1.821 40.930 39.000 0.181 0.000 1.128 138 F HN 0.413 nan 8.300 nan 0.000 0.466 139 A N 2.211 125.243 122.820 0.354 0.000 2.398 139 A HA 0.925 5.245 4.320 0.000 0.000 0.301 139 A C -0.433 177.393 177.584 0.403 0.000 1.041 139 A CA -0.129 52.102 52.037 0.323 0.000 0.711 139 A CB 1.384 20.540 19.000 0.259 0.000 1.240 139 A HN 1.041 nan 8.150 nan 0.000 0.420 140 G N 0.402 109.393 108.800 0.319 0.000 2.490 140 G HA2 0.527 4.487 3.960 0.000 0.000 0.308 140 G HA3 0.527 4.487 3.960 0.000 0.000 0.308 140 G C -1.735 173.260 174.900 0.159 0.000 1.286 140 G CA -0.574 44.711 45.100 0.309 0.000 0.825 140 G HN 0.657 nan 8.290 nan 0.000 0.479 141 I N 2.008 122.669 120.570 0.151 0.000 2.433 141 I HA 0.461 4.631 4.170 0.000 0.000 0.292 141 I C -0.733 175.417 176.117 0.055 0.000 1.001 141 I CA -0.602 60.739 61.300 0.069 0.000 1.119 141 I CB 1.121 39.143 38.000 0.037 0.000 1.289 141 I HN 0.815 nan 8.210 nan 0.000 0.438 142 D N 4.058 124.471 120.400 0.023 0.000 2.784 142 D HA 0.229 4.869 4.640 0.000 0.000 0.256 142 D C 0.419 176.696 176.300 -0.040 0.000 1.129 142 D CA -0.451 53.542 54.000 -0.012 0.000 1.102 142 D CB 0.658 41.472 40.800 0.023 0.000 1.330 142 D HN 0.374 nan 8.370 nan 0.000 0.626 143 Q N -1.046 118.728 119.800 -0.043 0.000 2.297 143 Q HA 0.034 4.374 4.340 0.000 0.000 0.204 143 Q C 1.816 177.798 176.000 -0.031 0.000 0.962 143 Q CA 0.804 56.579 55.803 -0.047 0.000 0.879 143 Q CB -0.134 28.574 28.738 -0.050 0.000 0.947 143 Q HN 0.441 nan 8.270 nan 0.000 0.462 144 I N -0.627 119.934 120.570 -0.016 0.000 2.353 144 I HA -0.073 4.097 4.170 0.000 0.000 0.248 144 I C 1.299 177.406 176.117 -0.016 0.000 1.119 144 I CA 1.328 62.622 61.300 -0.009 0.000 1.417 144 I CB -0.091 37.915 38.000 0.010 0.000 1.078 144 I HN 0.232 nan 8.210 nan 0.000 0.421 145 G N -1.110 107.681 108.800 -0.016 0.000 2.302 145 G HA2 0.077 4.037 3.960 0.000 0.000 0.264 145 G HA3 0.077 4.037 3.960 0.000 0.000 0.264 145 G C -3.012 171.871 174.900 -0.028 0.000 1.335 145 G CA -0.980 44.102 45.100 -0.031 0.000 0.982 145 G HN -0.186 nan 8.290 nan 0.000 0.473 146 P HA 0.486 nan 4.420 nan 0.000 0.271 146 P C -0.636 176.638 177.300 -0.044 0.000 1.216 146 P CA 0.015 63.077 63.100 -0.065 0.000 0.771 146 P CB 0.663 32.277 31.700 -0.144 0.000 0.864 147 R N 2.566 123.066 120.500 0.000 0.000 2.750 147 R HA 0.730 5.070 4.340 0.000 0.000 0.281 147 R C -1.198 175.082 176.300 -0.033 0.000 0.972 147 R CA -1.093 54.985 56.100 -0.037 0.000 0.912 147 R CB 1.531 31.933 30.300 0.169 0.000 1.187 147 R HN 0.378 nan 8.270 nan 0.000 0.464 148 L N 2.386 123.462 121.223 -0.244 0.000 2.528 148 L HA 0.560 4.900 4.340 0.000 0.000 0.267 148 L C -1.811 174.929 176.870 -0.217 0.000 0.961 148 L CA -0.298 54.494 54.840 -0.079 0.000 0.866 148 L CB 1.106 43.151 42.059 -0.024 0.000 1.248 148 L HN 0.509 nan 8.230 nan 0.000 0.404 149 F N 2.435 122.528 119.950 0.238 0.000 2.593 149 F HA 0.681 5.208 4.527 0.000 0.000 0.320 149 F C -0.174 175.812 175.800 0.310 0.000 1.060 149 F CA -0.556 57.609 58.000 0.275 0.000 0.940 149 F CB 1.955 41.078 39.000 0.207 0.000 1.268 149 F HN 0.588 nan 8.300 nan 0.000 0.475 150 D N -0.176 120.556 120.400 0.554 0.000 2.450 150 D HA 0.558 5.198 4.640 0.000 0.000 0.238 150 D C -1.397 175.102 176.300 0.332 0.000 1.020 150 D CA -0.746 53.478 54.000 0.373 0.000 1.010 150 D CB 1.777 42.714 40.800 0.229 0.000 1.342 150 D HN 0.646 nan 8.370 nan 0.000 0.530 151 C N 1.820 121.261 119.300 0.235 0.000 2.811 151 C HA 0.589 5.049 4.460 0.000 0.000 0.352 151 C C -1.524 173.534 174.990 0.114 0.000 1.098 151 C CA -0.425 58.701 59.018 0.180 0.000 1.295 151 C CB 0.518 28.396 27.740 0.229 0.000 1.758 151 C HN 0.804 nan 8.230 nan 0.000 0.488 152 D N 4.678 125.131 120.400 0.088 0.000 2.506 152 D HA 0.536 5.176 4.640 0.000 0.000 0.254 152 D C -2.203 174.130 176.300 0.055 0.000 1.089 152 D CA -1.583 52.455 54.000 0.064 0.000 1.050 152 D CB 0.768 41.606 40.800 0.064 0.000 1.221 152 D HN 0.217 nan 8.370 nan 0.000 0.589 153 P HA -0.053 nan 4.420 nan 0.000 0.218 153 P C 1.042 178.382 177.300 0.067 0.000 1.146 153 P CA 2.410 65.553 63.100 0.073 0.000 0.813 153 P CB -0.024 31.718 31.700 0.070 0.000 0.778 154 A N -0.992 121.855 122.820 0.044 0.000 2.119 154 A HA 0.289 4.609 4.320 0.000 0.000 0.217 154 A C 1.744 179.352 177.584 0.041 0.000 1.153 154 A CA 1.135 53.191 52.037 0.032 0.000 0.692 154 A CB -1.351 17.656 19.000 0.011 0.000 0.799 154 A HN 0.263 nan 8.150 nan 0.000 0.458 155 G N -1.448 107.378 108.800 0.043 0.000 2.137 155 G HA2 -0.206 3.754 3.960 0.000 0.000 0.237 155 G HA3 -0.206 3.754 3.960 0.000 0.000 0.237 155 G C 0.269 175.191 174.900 0.036 0.000 1.002 155 G CA 0.352 45.472 45.100 0.034 0.000 0.702 155 G HN 0.601 nan 8.290 nan 0.000 0.515 156 T N 1.170 115.751 114.554 0.046 0.000 2.851 156 T HA 0.553 4.903 4.350 0.000 0.000 0.298 156 T C 0.710 175.455 174.700 0.076 0.000 0.977 156 T CA 0.736 62.867 62.100 0.051 0.000 1.126 156 T CB 1.131 70.030 68.868 0.051 0.000 0.916 156 T HN 1.023 nan 8.240 nan 0.000 0.529 157 I N 0.792 121.407 120.570 0.076 0.000 2.608 157 I HA 0.732 4.902 4.170 0.000 0.000 0.295 157 I C -0.857 175.337 176.117 0.128 0.000 1.049 157 I CA -1.047 60.327 61.300 0.123 0.000 1.063 157 I CB 2.313 40.362 38.000 0.083 0.000 1.248 157 I HN 0.395 nan 8.210 nan 0.000 0.424 158 N N 2.739 121.547 118.700 0.180 0.000 2.229 158 N HA 0.375 5.115 4.740 0.000 0.000 0.298 158 N C -1.663 173.817 175.510 -0.050 0.000 1.114 158 N CA -0.827 52.206 53.050 -0.027 0.000 0.776 158 N CB 2.413 40.755 38.487 -0.242 0.000 1.501 158 N HN 0.735 nan 8.380 nan 0.000 0.474 159 E N 1.205 121.245 120.200 -0.265 0.000 2.204 159 E HA 0.377 4.727 4.350 0.000 0.000 0.276 159 E C -1.367 174.894 176.600 -0.565 0.000 0.974 159 E CA -0.367 55.760 56.400 -0.455 0.000 0.815 159 E CB 0.822 30.226 29.700 -0.494 0.000 1.119 159 E HN 0.446 nan 8.360 nan 0.000 0.393 160 Y N 1.455 121.617 120.300 -0.230 0.000 2.605 160 Y HA 0.282 4.832 4.550 0.000 0.000 0.343 160 Y C 0.776 176.573 175.900 -0.172 0.000 1.036 160 Y CA -0.835 57.170 58.100 -0.158 0.000 1.065 160 Y CB 1.696 40.078 38.460 -0.129 0.000 1.288 160 Y HN 0.437 nan 8.280 nan 0.000 0.481 161 K N 1.026 121.440 120.400 0.023 0.000 2.166 161 K HA 0.499 4.819 4.320 0.000 0.000 0.201 161 K C -0.184 176.257 176.600 -0.266 0.000 1.052 161 K CA 0.873 57.116 56.287 -0.073 0.000 0.969 161 K CB 0.474 32.963 32.500 -0.017 0.000 0.761 161 K HN 0.557 nan 8.250 nan 0.000 0.459 162 A N 0.400 123.041 122.820 -0.298 0.000 2.566 162 A HA 0.586 4.906 4.320 0.000 0.000 0.297 162 A C -0.934 176.473 177.584 -0.295 0.000 1.059 162 A CA -0.521 51.299 52.037 -0.362 0.000 0.691 162 A CB 2.042 20.628 19.000 -0.691 0.000 1.282 162 A HN -0.049 nan 8.150 nan 0.000 0.401 163 T N -0.699 113.659 114.554 -0.326 0.000 2.718 163 T HA 0.822 5.172 4.350 0.000 0.000 0.306 163 T C -1.446 173.077 174.700 -0.294 0.000 1.485 163 T CA 0.431 62.244 62.100 -0.478 0.000 0.997 163 T CB 1.475 69.661 68.868 -1.136 0.000 1.504 163 T HN 2.427 nan 8.240 nan 0.000 0.497 164 A N 1.394 124.054 122.820 -0.267 0.000 2.587 164 A HA 0.917 5.237 4.320 0.000 0.000 0.293 164 A C -1.247 176.255 177.584 -0.136 0.000 1.087 164 A CA -0.785 51.155 52.037 -0.163 0.000 0.692 164 A CB 1.107 20.040 19.000 -0.112 0.000 1.291 164 A HN 1.203 nan 8.150 nan 0.000 0.407 165 I N -1.952 118.558 120.570 -0.099 0.000 3.074 165 I HA 0.959 5.129 4.170 0.000 0.000 0.310 165 I C 0.345 176.429 176.117 -0.055 0.000 1.153 165 I CA -0.410 60.848 61.300 -0.070 0.000 0.993 165 I CB 2.031 39.992 38.000 -0.066 0.000 1.237 165 I HN 2.050 nan 8.210 nan 0.000 0.443 166 G N 2.412 111.189 108.800 -0.038 0.000 2.526 166 G HA2 -0.169 3.791 3.960 0.000 0.000 0.250 166 G HA3 -0.169 3.791 3.960 0.000 0.000 0.250 166 G C 0.329 175.215 174.900 -0.023 0.000 1.289 166 G CA 0.058 45.140 45.100 -0.031 0.000 0.947 166 G HN 1.407 nan 8.290 nan 0.000 0.517 167 S N -1.012 114.675 115.700 -0.021 0.000 2.383 167 S HA 0.140 4.610 4.470 0.000 0.000 0.227 167 S C 2.304 176.895 174.600 -0.015 0.000 1.026 167 S CA 2.029 60.221 58.200 -0.014 0.000 0.981 167 S CB -0.325 62.867 63.200 -0.013 0.000 0.818 167 S HN 2.166 nan 8.310 nan 0.000 0.472 168 G N 1.284 110.070 108.800 -0.024 0.000 3.181 168 G HA2 0.118 4.078 3.960 0.000 0.000 0.219 168 G HA3 0.118 4.078 3.960 0.000 0.000 0.219 168 G C 1.016 175.901 174.900 -0.025 0.000 1.182 168 G CA 0.143 45.228 45.100 -0.024 0.000 0.791 168 G HN 0.590 nan 8.290 nan 0.000 0.537 169 K N 0.845 121.229 120.400 -0.026 0.000 2.015 169 K HA -0.211 4.109 4.320 0.000 0.000 0.216 169 K C 1.736 178.326 176.600 -0.016 0.000 1.052 169 K CA 2.044 58.312 56.287 -0.032 0.000 0.937 169 K CB -0.132 32.349 32.500 -0.031 0.000 0.719 169 K HN 0.107 nan 8.250 nan 0.000 0.446 170 D N 0.078 120.477 120.400 -0.002 0.000 2.149 170 D HA -0.137 4.503 4.640 0.000 0.000 0.198 170 D C 1.820 178.135 176.300 0.025 0.000 0.990 170 D CA 1.477 55.484 54.000 0.012 0.000 0.839 170 D CB -0.310 40.500 40.800 0.016 0.000 0.948 170 D HN 0.449 nan 8.370 nan 0.000 0.460 171 A N 0.403 123.237 122.820 0.023 0.000 1.898 171 A HA -0.111 4.209 4.320 0.000 0.000 0.216 171 A C 2.505 180.128 177.584 0.064 0.000 1.181 171 A CA 1.126 53.188 52.037 0.042 0.000 0.620 171 A CB -0.687 18.328 19.000 0.024 0.000 0.819 171 A HN 0.144 nan 8.150 nan 0.000 0.442 172 V N -0.424 119.503 119.914 0.022 0.000 2.358 172 V HA -0.207 3.913 4.120 0.000 0.000 0.246 172 V C 2.558 178.697 176.094 0.075 0.000 1.047 172 V CA 1.931 64.243 62.300 0.019 0.000 1.035 172 V CB -0.677 31.120 31.823 -0.043 0.000 0.658 172 V HN 0.360 nan 8.190 nan 0.000 0.452 173 V N 1.013 120.948 119.914 0.035 0.000 2.358 173 V HA -0.213 3.907 4.120 0.000 0.000 0.246 173 V C 2.670 178.805 176.094 0.069 0.000 1.047 173 V CA 2.174 64.491 62.300 0.028 0.000 1.035 173 V CB -0.685 31.135 31.823 -0.006 0.000 0.658 173 V HN 0.762 nan 8.190 nan 0.000 0.452 174 S N 0.185 115.932 115.700 0.079 0.000 2.368 174 S HA -0.251 4.219 4.470 0.000 0.000 0.225 174 S C 1.939 176.602 174.600 0.106 0.000 1.030 174 S CA 1.638 59.885 58.200 0.078 0.000 0.999 174 S CB -0.835 62.404 63.200 0.064 0.000 0.844 174 S HN 0.512 nan 8.310 nan 0.000 0.459 175 F N 2.566 122.524 119.950 0.012 0.000 2.095 175 F HA 0.027 4.554 4.527 0.000 0.000 0.298 175 F C 1.978 177.802 175.800 0.039 0.000 1.104 175 F CA 1.223 59.236 58.000 0.021 0.000 1.232 175 F CB -0.409 38.599 39.000 0.015 0.000 0.987 175 F HN 0.116 nan 8.300 nan 0.000 0.475 176 L N -0.150 121.262 121.223 0.315 0.000 2.093 176 L HA -0.194 4.146 4.340 0.000 0.000 0.208 176 L C 2.392 179.339 176.870 0.128 0.000 1.085 176 L CA 1.704 56.687 54.840 0.238 0.000 0.755 176 L CB -0.743 41.402 42.059 0.144 0.000 0.904 176 L HN 0.152 nan 8.230 nan 0.000 0.435 177 E N -0.020 120.225 120.200 0.075 0.000 2.204 177 E HA -0.246 4.104 4.350 0.000 0.000 0.195 177 E C 2.320 178.933 176.600 0.021 0.000 0.990 177 E CA 0.915 57.349 56.400 0.055 0.000 0.821 177 E CB 0.120 29.845 29.700 0.041 0.000 0.750 177 E HN 0.231 nan 8.360 nan 0.000 0.477 178 R N -0.075 120.398 120.500 -0.046 0.000 2.066 178 R HA -0.046 4.294 4.340 0.000 0.000 0.224 178 R C 1.288 177.508 176.300 -0.134 0.000 1.122 178 R CA 1.236 57.270 56.100 -0.110 0.000 0.974 178 R CB 0.253 30.437 30.300 -0.194 0.000 0.871 178 R HN 0.077 nan 8.270 nan 0.000 0.435 179 E N -0.609 119.474 120.200 -0.196 0.000 2.473 179 E HA -0.040 4.310 4.350 0.000 0.000 0.204 179 E C -0.435 176.172 176.600 0.012 0.000 0.994 179 E CA -0.178 56.109 56.400 -0.187 0.000 0.945 179 E CB 0.124 29.521 29.700 -0.505 0.000 0.990 179 E HN 0.210 nan 8.360 nan 0.000 0.493 180 Y N 2.741 123.034 120.300 -0.011 0.000 2.526 180 Y HA 0.083 4.633 4.550 0.000 0.000 0.330 180 Y C -0.145 175.772 175.900 0.028 0.000 1.156 180 Y CA 0.228 58.353 58.100 0.041 0.000 1.419 180 Y CB 0.393 38.888 38.460 0.059 0.000 1.250 180 Y HN -0.317 nan 8.280 nan 0.000 0.540 181 K N 5.385 125.346 120.400 -0.732 0.000 2.371 181 K HA 0.280 4.601 4.320 0.000 0.000 0.251 181 K C -0.797 175.231 176.600 -0.952 0.000 0.934 181 K CA -0.936 54.984 56.287 -0.611 0.000 0.798 181 K CB 1.924 34.259 32.500 -0.275 0.000 1.204 181 K HN 0.671 nan 8.250 nan 0.000 0.427 182 E N 1.699 121.582 120.200 -0.529 0.000 2.408 182 E HA 0.013 4.363 4.350 0.000 0.000 0.259 182 E C -0.211 176.320 176.600 -0.116 0.000 1.110 182 E CA -0.251 56.006 56.400 -0.237 0.000 0.929 182 E CB 0.259 29.945 29.700 -0.024 0.000 0.971 182 E HN 0.523 nan 8.360 nan 0.000 0.438 183 N N 0.296 118.996 118.700 0.000 0.000 2.725 183 N HA -0.211 4.529 4.740 0.000 0.000 0.249 183 N C -0.530 175.016 175.510 0.059 0.000 1.103 183 N CA 0.676 53.753 53.050 0.044 0.000 0.707 183 N CB -1.539 36.959 38.487 0.020 0.000 1.043 183 N HN 0.413 nan 8.380 nan 0.000 0.553 184 L N 0.926 122.188 121.223 0.066 0.000 2.467 184 L HA 0.223 4.563 4.340 0.000 0.000 0.270 184 L C -1.338 175.620 176.870 0.146 0.000 1.205 184 L CA -1.171 53.709 54.840 0.068 0.000 0.828 184 L CB 0.017 42.095 42.059 0.032 0.000 1.101 184 L HN -0.084 nan 8.230 nan 0.000 0.479 185 P HA 0.001 nan 4.420 nan 0.000 0.272 185 P C 0.236 177.496 177.300 -0.066 0.000 1.223 185 P CA -0.274 62.878 63.100 0.087 0.000 0.784 185 P CB 0.766 32.498 31.700 0.054 0.000 0.923 186 E N 1.930 122.003 120.200 -0.212 0.000 2.065 186 E HA -0.284 4.066 4.350 0.000 0.000 0.201 186 E C 1.835 178.243 176.600 -0.321 0.000 1.016 186 E CA 1.736 57.722 56.400 -0.689 0.000 0.818 186 E CB -0.141 29.272 29.700 -0.480 0.000 0.749 186 E HN 0.372 nan 8.360 nan 0.000 0.453 187 K N 0.164 120.532 120.400 -0.053 0.000 2.063 187 K HA -0.223 4.097 4.320 0.000 0.000 0.208 187 K C 2.015 178.700 176.600 0.141 0.000 1.048 187 K CA 1.868 58.245 56.287 0.149 0.000 0.928 187 K CB -0.011 32.586 32.500 0.162 0.000 0.713 187 K HN 0.183 nan 8.250 nan 0.000 0.442 188 E N -0.549 119.676 120.200 0.043 0.000 2.152 188 E HA -0.111 4.239 4.350 0.000 0.000 0.192 188 E C 1.818 178.429 176.600 0.018 0.000 0.983 188 E CA 0.721 57.150 56.400 0.048 0.000 0.818 188 E CB 0.045 29.763 29.700 0.030 0.000 0.758 188 E HN 0.394 nan 8.360 nan 0.000 0.467 189 A N 0.683 123.466 122.820 -0.062 0.000 1.873 189 A HA -0.131 4.189 4.320 0.000 0.000 0.215 189 A C 2.436 179.958 177.584 -0.104 0.000 1.186 189 A CA 1.042 53.044 52.037 -0.058 0.000 0.616 189 A CB -0.599 18.321 19.000 -0.133 0.000 0.823 189 A HN 0.111 nan 8.150 nan 0.000 0.442 190 V N -0.052 119.724 119.914 -0.231 0.000 2.295 190 V HA -0.254 3.866 4.120 0.000 0.000 0.246 190 V C 2.736 178.686 176.094 -0.241 0.000 1.049 190 V CA 2.522 64.585 62.300 -0.396 0.000 1.024 190 V CB -1.490 29.842 31.823 -0.818 0.000 0.648 190 V HN 0.602 nan 8.190 nan 0.000 0.447 191 T N 0.621 115.188 114.554 0.022 0.000 2.635 191 T HA -0.256 4.094 4.350 0.000 0.000 0.267 191 T C 1.921 176.665 174.700 0.074 0.000 1.040 191 T CA 2.129 64.331 62.100 0.170 0.000 1.156 191 T CB -0.454 68.543 68.868 0.214 0.000 0.863 191 T HN 0.322 nan 8.240 nan 0.000 0.430 192 L N 1.192 122.461 121.223 0.077 0.000 2.042 192 L HA 0.019 4.359 4.340 0.000 0.000 0.210 192 L C 2.542 179.441 176.870 0.049 0.000 1.076 192 L CA 2.106 57.025 54.840 0.132 0.000 0.749 192 L CB -1.057 41.106 42.059 0.174 0.000 0.893 192 L HN 0.313 nan 8.230 nan 0.000 0.432 193 G N -0.368 108.420 108.800 -0.020 0.000 2.402 193 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 193 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 193 G C 1.518 176.325 174.900 -0.155 0.000 1.162 193 G CA 0.802 45.850 45.100 -0.086 0.000 0.777 193 G HN 0.343 nan 8.290 nan 0.000 0.539 194 I N 1.050 121.535 120.570 -0.143 0.000 2.163 194 I HA -0.143 4.027 4.170 0.000 0.000 0.243 194 I C 2.547 178.563 176.117 -0.167 0.000 1.085 194 I CA 1.365 62.589 61.300 -0.126 0.000 1.347 194 I CB -0.889 37.084 38.000 -0.044 0.000 1.044 194 I HN 0.214 nan 8.210 nan 0.000 0.408 195 K N 0.761 121.054 120.400 -0.177 0.000 2.063 195 K HA -0.166 4.154 4.320 0.000 0.000 0.208 195 K C 2.186 178.322 176.600 -0.773 0.000 1.048 195 K CA 1.569 57.679 56.287 -0.295 0.000 0.928 195 K CB 0.024 32.471 32.500 -0.087 0.000 0.713 195 K HN 0.286 nan 8.250 nan 0.000 0.442 196 A N 1.060 123.316 122.820 -0.939 0.000 1.898 196 A HA -0.150 4.170 4.320 0.000 0.000 0.216 196 A C 2.002 179.288 177.584 -0.497 0.000 1.181 196 A CA 1.114 52.492 52.037 -1.098 0.000 0.620 196 A CB -0.539 18.175 19.000 -0.475 0.000 0.819 196 A HN 0.330 nan 8.150 nan 0.000 0.442 197 L N 0.014 121.049 121.223 -0.313 0.000 2.017 197 L HA -0.145 4.195 4.340 0.000 0.000 0.208 197 L C 2.251 179.019 176.870 -0.170 0.000 1.073 197 L CA 2.203 56.927 54.840 -0.193 0.000 0.745 197 L CB -0.539 41.431 42.059 -0.149 0.000 0.894 197 L HN 0.335 nan 8.230 nan 0.000 0.432 198 K N -0.684 119.607 120.400 -0.182 0.000 2.113 198 K HA -0.186 4.134 4.320 0.000 0.000 0.208 198 K C 2.172 178.703 176.600 -0.114 0.000 1.047 198 K CA 1.662 57.874 56.287 -0.125 0.000 0.928 198 K CB -0.385 32.052 32.500 -0.105 0.000 0.716 198 K HN 0.597 nan 8.250 nan 0.000 0.446 199 S N 0.630 116.224 115.700 -0.178 0.000 2.447 199 S HA -0.108 4.362 4.470 0.000 0.000 0.233 199 S C 1.915 176.491 174.600 -0.040 0.000 1.006 199 S CA 1.481 59.628 58.200 -0.088 0.000 0.957 199 S CB -0.217 62.931 63.200 -0.088 0.000 0.773 199 S HN 0.312 nan 8.310 nan 0.000 0.507 200 S N 0.877 116.537 115.700 -0.066 0.000 2.527 200 S HA 0.309 4.779 4.470 0.000 0.000 0.222 200 S C 0.724 175.307 174.600 -0.028 0.000 0.985 200 S CA -0.486 57.692 58.200 -0.037 0.000 0.921 200 S CB -0.680 62.491 63.200 -0.049 0.000 0.772 200 S HN 0.518 nan 8.310 nan 0.000 0.529 201 L N 1.513 122.716 121.223 -0.034 0.000 2.472 201 L HA 0.370 4.710 4.340 0.000 0.000 0.260 201 L C 0.933 177.795 176.870 -0.013 0.000 1.209 201 L CA -0.577 54.248 54.840 -0.025 0.000 0.817 201 L CB 0.263 42.305 42.059 -0.029 0.000 1.106 201 L HN 0.204 nan 8.230 nan 0.000 0.479 202 E N -0.131 120.063 120.200 -0.010 0.000 2.855 202 E HA 0.105 4.455 4.350 0.000 0.000 0.259 202 E C -0.668 175.931 176.600 -0.002 0.000 1.390 202 E CA -0.539 55.858 56.400 -0.004 0.000 1.069 202 E CB 0.408 30.106 29.700 -0.004 0.000 1.172 202 E HN 0.455 nan 8.360 nan 0.000 0.668 203 E N -0.093 120.107 120.200 0.000 0.000 2.360 203 E HA 0.303 4.653 4.350 0.000 0.000 0.269 203 E C 0.241 176.841 176.600 0.000 0.000 1.022 203 E CA 0.270 56.671 56.400 0.002 0.000 0.887 203 E CB 0.421 30.123 29.700 0.003 0.000 0.990 203 E HN 0.685 nan 8.360 nan 0.000 0.426 204 G N 2.563 111.364 108.800 0.001 0.000 2.393 204 G HA2 -0.306 3.654 3.960 0.000 0.000 0.299 204 G HA3 -0.306 3.654 3.960 0.000 0.000 0.299 204 G C -0.402 174.497 174.900 -0.002 0.000 0.990 204 G CA 0.070 45.170 45.100 0.000 0.000 1.118 204 G HN 0.481 nan 8.290 nan 0.000 0.513 205 E N 0.479 120.676 120.200 -0.004 0.000 2.145 205 E HA 0.243 4.593 4.350 0.000 0.000 0.270 205 E C 0.561 177.156 176.600 -0.009 0.000 0.906 205 E CA -0.511 55.885 56.400 -0.008 0.000 0.761 205 E CB 0.912 30.606 29.700 -0.010 0.000 1.116 205 E HN 0.789 nan 8.360 nan 0.000 0.408 206 E N 2.907 123.102 120.200 -0.008 0.000 2.259 206 E HA 0.223 4.573 4.350 0.000 0.000 0.281 206 E C -0.318 176.275 176.600 -0.012 0.000 1.037 206 E CA -0.699 55.696 56.400 -0.008 0.000 0.854 206 E CB 0.943 30.640 29.700 -0.005 0.000 1.051 206 E HN 0.131 nan 8.360 nan 0.000 0.409 207 L N 3.526 124.740 121.223 -0.015 0.000 2.385 207 L HA 0.187 4.527 4.340 0.000 0.000 0.281 207 L C -0.297 176.566 176.870 -0.012 0.000 1.106 207 L CA 0.183 55.012 54.840 -0.020 0.000 0.856 207 L CB 0.121 42.164 42.059 -0.028 0.000 1.186 207 L HN 0.497 nan 8.230 nan 0.000 0.453 208 K N 3.671 124.064 120.400 -0.013 0.000 2.219 208 K HA 0.479 4.799 4.320 0.000 0.000 0.258 208 K C 0.078 176.674 176.600 -0.007 0.000 1.008 208 K CA 0.073 56.356 56.287 -0.007 0.000 0.928 208 K CB 0.593 33.087 32.500 -0.009 0.000 0.983 208 K HN 0.791 nan 8.250 nan 0.000 0.484 209 A N 4.161 126.983 122.820 0.003 0.000 2.537 209 A HA 0.114 4.434 4.320 0.000 0.000 0.260 209 A C -1.958 175.622 177.584 -0.008 0.000 1.082 209 A CA -0.806 51.236 52.037 0.009 0.000 0.765 209 A CB -0.738 18.277 19.000 0.024 0.000 1.019 209 A HN 0.431 nan 8.150 nan 0.000 0.507 210 P HA 0.244 nan 4.420 nan 0.000 0.279 210 P C -0.337 176.934 177.300 -0.047 0.000 1.276 210 P CA -0.568 62.504 63.100 -0.046 0.000 0.801 210 P CB 0.773 32.429 31.700 -0.074 0.000 1.127 211 E N -0.007 120.158 120.200 -0.060 0.000 2.313 211 E HA 0.402 4.752 4.350 0.000 0.000 0.276 211 E C -0.410 176.120 176.600 -0.116 0.000 1.031 211 E CA -0.360 56.003 56.400 -0.060 0.000 0.857 211 E CB 0.504 30.172 29.700 -0.053 0.000 1.040 211 E HN 0.337 nan 8.360 nan 0.000 0.408 212 I N 1.721 122.206 120.570 -0.141 0.000 2.582 212 I HA 0.554 4.724 4.170 0.000 0.000 0.292 212 I C -0.703 175.301 176.117 -0.187 0.000 1.066 212 I CA -0.706 60.406 61.300 -0.313 0.000 1.053 212 I CB 2.087 39.652 38.000 -0.724 0.000 1.241 212 I HN 0.450 nan 8.210 nan 0.000 0.421 213 A N 3.854 126.606 122.820 -0.114 0.000 2.486 213 A HA 0.901 5.221 4.320 0.000 0.000 0.300 213 A C -0.781 176.943 177.584 0.234 0.000 1.048 213 A CA -0.474 51.655 52.037 0.154 0.000 0.696 213 A CB 1.987 21.087 19.000 0.166 0.000 1.278 213 A HN 0.738 nan 8.150 nan 0.000 0.405 214 S N 0.946 116.856 115.700 0.349 0.000 2.607 214 S HA 0.864 5.334 4.470 0.000 0.000 0.273 214 S C -0.946 173.632 174.600 -0.037 0.000 1.148 214 S CA -0.585 57.764 58.200 0.249 0.000 0.833 214 S CB 1.507 64.898 63.200 0.318 0.000 1.130 214 S HN 1.582 nan 8.310 nan 0.000 0.470 215 I N 1.641 122.091 120.570 -0.199 0.000 2.752 215 I HA 0.632 4.802 4.170 0.000 0.000 0.295 215 I C -1.175 174.854 176.117 -0.146 0.000 1.219 215 I CA -0.283 60.801 61.300 -0.360 0.000 1.030 215 I CB 2.281 39.711 38.000 -0.950 0.000 1.259 215 I HN 1.117 nan 8.210 nan 0.000 0.423 216 T N 3.229 117.746 114.554 -0.061 0.000 2.924 216 T HA 0.562 4.912 4.350 0.000 0.000 0.291 216 T C -0.356 174.323 174.700 -0.036 0.000 1.045 216 T CA -0.731 61.335 62.100 -0.057 0.000 1.015 216 T CB 1.731 70.634 68.868 0.058 0.000 1.103 216 T HN 0.280 nan 8.240 nan 0.000 0.496 217 V N 2.250 122.133 119.914 -0.052 0.000 2.584 217 V HA 0.371 4.491 4.120 0.000 0.000 0.303 217 V C 1.838 177.936 176.094 0.007 0.000 1.035 217 V CA 1.645 63.928 62.300 -0.028 0.000 1.172 217 V CB -0.184 31.614 31.823 -0.042 0.000 0.896 217 V HN 1.548 nan 8.190 nan 0.000 0.486 218 G N 3.711 112.525 108.800 0.022 0.000 2.176 218 G HA2 -0.215 3.745 3.960 0.000 0.000 0.253 218 G HA3 -0.215 3.745 3.960 0.000 0.000 0.253 218 G C 0.148 175.105 174.900 0.096 0.000 0.979 218 G CA 0.142 45.267 45.100 0.042 0.000 0.641 218 G HN 0.630 nan 8.290 nan 0.000 0.530 219 N N 0.006 118.775 118.700 0.115 0.000 2.457 219 N HA 0.548 5.288 4.740 0.000 0.000 0.290 219 N C 0.010 175.622 175.510 0.170 0.000 1.232 219 N CA -0.519 52.604 53.050 0.121 0.000 0.852 219 N CB 1.188 39.711 38.487 0.060 0.000 1.313 219 N HN 0.301 nan 8.380 nan 0.000 0.522 220 K N 0.124 120.555 120.400 0.051 0.000 2.109 220 K HA 0.279 4.599 4.320 0.000 0.000 0.243 220 K C -0.371 176.197 176.600 -0.055 0.000 1.006 220 K CA -0.468 55.738 56.287 -0.135 0.000 0.917 220 K CB 0.602 32.974 32.500 -0.213 0.000 1.081 220 K HN 0.380 nan 8.250 nan 0.000 0.468 221 Y N 1.031 121.272 120.300 -0.098 0.000 2.683 221 Y HA -0.075 4.475 4.550 0.000 0.000 0.340 221 Y C 0.676 176.586 175.900 0.016 0.000 1.245 221 Y CA 0.683 58.780 58.100 -0.006 0.000 1.485 221 Y CB 0.555 39.006 38.460 -0.014 0.000 1.328 221 Y HN 0.395 nan 8.280 nan 0.000 0.603 222 R N 4.429 125.090 120.500 0.267 0.000 2.480 222 R HA 0.446 4.786 4.340 0.000 0.000 0.306 222 R C -1.909 174.568 176.300 0.296 0.000 0.958 222 R CA -0.642 55.583 56.100 0.208 0.000 0.861 222 R CB 0.563 30.949 30.300 0.144 0.000 1.171 222 R HN 0.535 nan 8.270 nan 0.000 0.445 223 I N 5.450 126.146 120.570 0.210 0.000 2.312 223 I HA 0.187 4.357 4.170 0.000 0.000 0.290 223 I C -0.316 175.946 176.117 0.241 0.000 1.008 223 I CA -0.840 60.587 61.300 0.213 0.000 1.226 223 I CB 0.432 38.497 38.000 0.108 0.000 1.371 223 I HN 0.592 nan 8.210 nan 0.000 0.468 224 Y N 4.347 124.669 120.300 0.037 0.000 2.620 224 Y HA 0.012 4.562 4.550 0.000 0.000 0.330 224 Y C 0.978 176.894 175.900 0.028 0.000 1.186 224 Y CA -0.535 57.584 58.100 0.032 0.000 1.467 224 Y CB -0.012 38.458 38.460 0.016 0.000 1.262 224 Y HN 0.601 nan 8.280 nan 0.000 0.550 225 D N 0.611 121.088 120.400 0.128 0.000 2.358 225 D HA 0.119 4.759 4.640 0.000 0.000 0.244 225 D C 0.882 177.243 176.300 0.102 0.000 1.163 225 D CA -0.532 53.520 54.000 0.086 0.000 0.945 225 D CB 0.762 41.588 40.800 0.042 0.000 1.152 225 D HN 0.507 nan 8.370 nan 0.000 0.451 226 Q N 0.592 120.435 119.800 0.071 0.000 2.156 226 Q HA -0.368 3.972 4.340 0.000 0.000 0.211 226 Q C 1.741 177.786 176.000 0.076 0.000 0.995 226 Q CA 2.401 58.244 55.803 0.066 0.000 0.877 226 Q CB -0.807 27.956 28.738 0.041 0.000 0.920 226 Q HN 0.855 nan 8.270 nan 0.000 0.416 227 E N 0.542 120.779 120.200 0.062 0.000 2.230 227 E HA -0.174 4.176 4.350 0.000 0.000 0.192 227 E C 1.978 178.624 176.600 0.076 0.000 0.987 227 E CA 0.782 57.215 56.400 0.054 0.000 0.841 227 E CB -0.147 29.571 29.700 0.029 0.000 0.783 227 E HN 0.612 nan 8.360 nan 0.000 0.481 228 E N 0.687 120.947 120.200 0.100 0.000 2.152 228 E HA -0.120 4.230 4.350 0.000 0.000 0.192 228 E C 1.962 178.765 176.600 0.339 0.000 0.983 228 E CA 1.069 57.558 56.400 0.149 0.000 0.818 228 E CB 0.237 29.973 29.700 0.060 0.000 0.758 228 E HN 0.221 nan 8.360 nan 0.000 0.467 229 V N 1.309 121.412 119.914 0.315 0.000 2.515 229 V HA -0.208 3.912 4.120 0.000 0.000 0.250 229 V C 2.101 178.364 176.094 0.282 0.000 1.058 229 V CA 1.722 64.217 62.300 0.325 0.000 1.064 229 V CB -0.370 31.552 31.823 0.165 0.000 0.675 229 V HN 0.206 nan 8.190 nan 0.000 0.461 230 K N 0.221 120.721 120.400 0.167 0.000 2.209 230 K HA -0.165 4.155 4.320 0.000 0.000 0.204 230 K C 2.105 178.745 176.600 0.066 0.000 1.048 230 K CA 1.111 57.457 56.287 0.099 0.000 0.940 230 K CB -0.182 32.351 32.500 0.055 0.000 0.729 230 K HN 0.467 nan 8.250 nan 0.000 0.451 231 K N -0.167 120.256 120.400 0.038 0.000 2.211 231 K HA -0.125 4.195 4.320 0.000 0.000 0.204 231 K C 1.467 177.921 176.600 -0.244 0.000 1.047 231 K CA 1.236 57.432 56.287 -0.153 0.000 0.935 231 K CB -0.066 32.243 32.500 -0.319 0.000 0.728 231 K HN 0.130 nan 8.250 nan 0.000 0.452 232 F N 0.728 120.691 119.950 0.023 0.000 2.754 232 F HA 0.144 4.671 4.527 0.000 0.000 0.297 232 F C 1.072 176.869 175.800 -0.005 0.000 1.122 232 F CA -0.193 57.812 58.000 0.009 0.000 1.400 232 F CB 0.047 39.051 39.000 0.006 0.000 1.117 232 F HN -0.169 nan 8.300 nan 0.000 0.587 233 L N 0.000 121.306 121.223 0.138 0.000 2.949 233 L HA 0.000 4.340 4.340 0.000 0.000 0.249 233 L CA 0.000 54.884 54.840 0.073 0.000 0.813 233 L CB 0.000 42.093 42.059 0.056 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502