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 3d7w_1_A DATA FIRST_RESID 1 DATA SEQUENCE YERLRLRTDQ QTTGEEYFSF ITLLRDYVSS GSFSNNIPLL RQSTVPVSEG DATA SEQUENCE QRFVLVELTN AGGDTITAAI DVTNLYVVAY EAGNQSYFLS DAPAGAETQD DATA SEQUENCE FSGTTSSSQP FNGSYPDLER YAGHRDQIPL GIDQLIQSVT ALRFPGGQTK DATA SEQUENCE TQARSILILI QMISEAARFN PILWRARQYI NSGASFLPDV YMLELETSWG DATA SEQUENCE QQSTQVQHST DGVFNNPIAL AIAPGVIVTL TNIRDVIASL AIMLFVCGE 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 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.864 175.900 -0.060 0.000 1.272 1 Y CA 0.000 58.098 58.100 -0.004 0.000 1.940 1 Y CB 0.000 38.465 38.460 0.008 0.000 1.050 2 E N 2.449 122.654 120.200 0.008 0.000 2.413 2 E HA 0.064 4.416 4.350 0.004 0.000 0.263 2 E C -0.485 176.039 176.600 -0.127 0.000 1.015 2 E CA -0.062 56.228 56.400 -0.182 0.000 0.916 2 E CB 0.990 30.288 29.700 -0.670 0.000 0.947 2 E HN 0.542 nan 8.360 nan 0.000 0.440 3 R N 4.522 124.985 120.500 -0.062 0.000 2.337 3 R HA 0.238 4.580 4.340 0.004 0.000 0.319 3 R C -1.135 175.169 176.300 0.006 0.000 0.954 3 R CA -0.709 55.388 56.100 -0.004 0.000 0.840 3 R CB 0.393 30.723 30.300 0.050 0.000 1.164 3 R HN 0.181 nan 8.270 nan 0.000 0.472 4 L N 3.940 125.180 121.223 0.029 0.000 2.325 4 L HA 0.531 4.873 4.340 0.004 0.000 0.279 4 L C 0.366 177.378 176.870 0.237 0.000 1.054 4 L CA -0.440 54.472 54.840 0.120 0.000 0.804 4 L CB 1.296 43.403 42.059 0.080 0.000 1.200 4 L HN 0.664 nan 8.230 nan 0.000 0.436 5 R N 2.317 122.953 120.500 0.228 0.000 2.494 5 R HA 0.685 5.027 4.340 0.004 0.000 0.305 5 R C -1.311 175.014 176.300 0.042 0.000 0.959 5 R CA -0.813 55.360 56.100 0.121 0.000 0.864 5 R CB 2.160 32.502 30.300 0.070 0.000 1.159 5 R HN 0.361 nan 8.270 nan 0.000 0.446 6 L N 2.850 123.959 121.223 -0.190 0.000 2.381 6 L HA 0.479 4.821 4.340 0.004 0.000 0.274 6 L C -0.891 175.855 176.870 -0.208 0.000 0.988 6 L CA -0.565 54.050 54.840 -0.375 0.000 0.824 6 L CB 1.648 43.033 42.059 -1.123 0.000 1.263 6 L HN 0.481 nan 8.230 nan 0.000 0.410 7 R N 2.481 122.913 120.500 -0.114 0.000 2.216 7 R HA 0.537 4.880 4.340 0.004 0.000 0.332 7 R C -0.691 175.569 176.300 -0.067 0.000 1.056 7 R CA 0.151 56.212 56.100 -0.066 0.000 0.901 7 R CB 0.510 30.793 30.300 -0.027 0.000 1.039 7 R HN 0.794 nan 8.270 nan 0.000 0.456 8 T N 1.510 116.024 114.554 -0.065 0.000 2.756 8 T HA 0.537 4.889 4.350 0.004 0.000 0.290 8 T C -0.689 173.994 174.700 -0.028 0.000 0.985 8 T CA -0.767 61.303 62.100 -0.050 0.000 0.955 8 T CB 1.044 69.873 68.868 -0.064 0.000 0.930 8 T HN 0.735 nan 8.240 nan 0.000 0.451 9 D N 2.015 122.406 120.400 -0.016 0.000 2.970 9 D HA 0.199 4.841 4.640 0.004 0.000 0.344 9 D C 0.609 176.908 176.300 -0.003 0.000 1.365 9 D CA -0.794 53.200 54.000 -0.009 0.000 0.910 9 D CB 0.233 41.030 40.800 -0.005 0.000 1.445 9 D HN 0.199 nan 8.370 nan 0.000 0.532 10 Q N -1.267 118.534 119.800 0.001 0.000 2.508 10 Q HA 0.034 4.377 4.340 0.004 0.000 0.214 10 Q C 0.960 176.964 176.000 0.006 0.000 0.979 10 Q CA 1.520 57.325 55.803 0.004 0.000 0.911 10 Q CB -0.042 28.699 28.738 0.005 0.000 0.969 10 Q HN 0.377 nan 8.270 nan 0.000 0.504 11 Q N -1.705 118.099 119.800 0.006 0.000 2.281 11 Q HA 0.154 4.496 4.340 0.004 0.000 0.215 11 Q C -0.341 175.667 176.000 0.014 0.000 0.867 11 Q CA 0.121 55.929 55.803 0.009 0.000 0.940 11 Q CB 0.980 29.722 28.738 0.008 0.000 1.111 11 Q HN 0.067 nan 8.270 nan 0.000 0.513 12 T N 1.994 116.557 114.554 0.015 0.000 2.831 12 T HA 0.097 4.449 4.350 0.004 0.000 0.291 12 T C 0.425 175.147 174.700 0.036 0.000 0.981 12 T CA 0.299 62.416 62.100 0.028 0.000 1.174 12 T CB 0.321 69.204 68.868 0.025 0.000 0.929 12 T HN 0.341 nan 8.240 nan 0.000 0.532 13 T N 0.830 115.413 114.554 0.048 0.000 2.899 13 T HA 0.444 4.797 4.350 0.004 0.000 0.284 13 T C 1.820 176.571 174.700 0.084 0.000 1.004 13 T CA -0.465 61.662 62.100 0.045 0.000 1.043 13 T CB 1.308 70.195 68.868 0.032 0.000 1.013 13 T HN 0.503 nan 8.240 nan 0.000 0.518 14 G N -0.008 108.829 108.800 0.062 0.000 2.450 14 G HA2 -0.225 3.738 3.960 0.004 0.000 0.220 14 G HA3 -0.225 3.738 3.960 0.004 0.000 0.220 14 G C 1.280 176.269 174.900 0.149 0.000 1.130 14 G CA 0.735 45.900 45.100 0.109 0.000 0.760 14 G HN 0.880 nan 8.290 nan 0.000 0.557 15 E N 0.873 121.111 120.200 0.065 0.000 2.077 15 E HA -0.139 4.213 4.350 0.004 0.000 0.193 15 E C 2.247 178.955 176.600 0.180 0.000 0.989 15 E CA 1.237 57.682 56.400 0.074 0.000 0.800 15 E CB -0.182 29.517 29.700 -0.001 0.000 0.746 15 E HN 0.604 nan 8.360 nan 0.000 0.452 16 E N -0.620 119.676 120.200 0.161 0.000 2.110 16 E HA -0.192 4.160 4.350 0.004 0.000 0.193 16 E C 1.920 178.666 176.600 0.243 0.000 0.988 16 E CA 1.210 57.713 56.400 0.171 0.000 0.804 16 E CB -0.313 29.459 29.700 0.120 0.000 0.745 16 E HN 0.350 nan 8.360 nan 0.000 0.458 17 Y N 0.161 120.558 120.300 0.161 0.000 2.200 17 Y HA -0.222 4.330 4.550 0.003 0.000 0.290 17 Y C 1.914 177.992 175.900 0.296 0.000 1.137 17 Y CA 1.311 59.534 58.100 0.205 0.000 1.163 17 Y CB -0.360 38.192 38.460 0.154 0.000 0.988 17 Y HN 0.026 nan 8.280 nan 0.000 0.518 18 F N 0.242 120.197 119.950 0.009 0.000 2.069 18 F HA -0.235 4.294 4.527 0.004 0.000 0.298 18 F C 2.902 178.656 175.800 -0.078 0.000 1.113 18 F CA 2.136 60.079 58.000 -0.094 0.000 1.214 18 F CB -0.940 38.040 39.000 -0.034 0.000 0.978 18 F HN 0.183 nan 8.300 nan 0.000 0.474 19 S N -0.079 115.754 115.700 0.221 0.000 2.365 19 S HA -0.317 4.155 4.470 0.004 0.000 0.225 19 S C 2.113 176.720 174.600 0.011 0.000 1.039 19 S CA 1.720 59.990 58.200 0.118 0.000 1.033 19 S CB -1.076 62.221 63.200 0.162 0.000 0.887 19 S HN 0.504 nan 8.310 nan 0.000 0.447 20 F N 2.174 122.067 119.950 -0.094 0.000 2.126 20 F HA -0.074 4.454 4.527 0.003 0.000 0.299 20 F C 1.854 177.529 175.800 -0.208 0.000 1.096 20 F CA 1.572 59.500 58.000 -0.120 0.000 1.255 20 F CB -0.323 38.626 39.000 -0.084 0.000 0.997 20 F HN 0.217 nan 8.300 nan 0.000 0.479 21 I N 0.220 120.521 120.570 -0.448 0.000 2.252 21 I HA -0.227 3.945 4.170 0.004 0.000 0.245 21 I C 2.324 178.150 176.117 -0.486 0.000 1.102 21 I CA 1.575 62.526 61.300 -0.582 0.000 1.385 21 I CB -1.949 35.725 38.000 -0.543 0.000 1.064 21 I HN 0.189 nan 8.210 nan 0.000 0.414 22 T N 2.001 116.276 114.554 -0.465 0.000 2.684 22 T HA -0.152 4.200 4.350 0.004 0.000 0.267 22 T C 2.154 176.722 174.700 -0.219 0.000 1.036 22 T CA 1.282 63.178 62.100 -0.339 0.000 1.148 22 T CB -0.440 68.251 68.868 -0.296 0.000 0.863 22 T HN 0.238 nan 8.240 nan 0.000 0.436 23 L N 0.344 121.443 121.223 -0.207 0.000 2.079 23 L HA -0.085 4.258 4.340 0.004 0.000 0.210 23 L C 2.431 179.207 176.870 -0.156 0.000 1.081 23 L CA 0.702 55.461 54.840 -0.136 0.000 0.752 23 L CB -0.566 41.433 42.059 -0.100 0.000 0.896 23 L HN 0.219 nan 8.230 nan 0.000 0.433 24 L N -0.173 120.856 121.223 -0.322 0.000 2.027 24 L HA -0.171 4.172 4.340 0.004 0.000 0.206 24 L C 2.687 179.483 176.870 -0.124 0.000 1.074 24 L CA 1.644 56.324 54.840 -0.266 0.000 0.745 24 L CB -0.514 41.278 42.059 -0.445 0.000 0.898 24 L HN 0.055 nan 8.230 nan 0.000 0.433 25 R N -0.363 120.036 120.500 -0.168 0.000 2.080 25 R HA -0.184 4.158 4.340 0.004 0.000 0.236 25 R C 1.989 178.239 176.300 -0.084 0.000 1.137 25 R CA 1.883 57.911 56.100 -0.121 0.000 0.943 25 R CB -0.446 29.770 30.300 -0.140 0.000 0.846 25 R HN 0.446 nan 8.270 nan 0.000 0.431 26 D N -0.518 119.839 120.400 -0.072 0.000 2.106 26 D HA -0.229 4.413 4.640 0.004 0.000 0.191 26 D C 1.627 177.892 176.300 -0.058 0.000 0.997 26 D CA 1.319 55.288 54.000 -0.052 0.000 0.834 26 D CB -0.494 40.294 40.800 -0.021 0.000 0.956 26 D HN 0.249 nan 8.370 nan 0.000 0.448 27 Y N 1.054 121.298 120.300 -0.093 0.000 2.274 27 Y HA -0.160 4.392 4.550 0.003 0.000 0.290 27 Y C 1.976 177.833 175.900 -0.072 0.000 1.145 27 Y CA 1.144 59.200 58.100 -0.073 0.000 1.203 27 Y CB 0.126 38.544 38.460 -0.069 0.000 0.984 27 Y HN -0.038 nan 8.280 nan 0.000 0.533 28 V N -3.257 116.643 119.914 -0.024 0.000 3.650 28 V HA 0.259 4.381 4.120 0.004 0.000 0.271 28 V C 0.751 176.768 176.094 -0.128 0.000 1.281 28 V CA 0.092 62.358 62.300 -0.057 0.000 1.120 28 V CB -0.634 31.202 31.823 0.021 0.000 0.856 28 V HN 0.137 nan 8.190 nan 0.000 0.443 29 S N 2.546 118.154 115.700 -0.154 0.000 2.546 29 S HA 0.112 4.584 4.470 0.004 0.000 0.290 29 S C 1.488 175.972 174.600 -0.193 0.000 1.262 29 S CA 0.745 58.838 58.200 -0.178 0.000 1.083 29 S CB 1.030 64.125 63.200 -0.176 0.000 0.859 29 S HN 0.931 nan 8.310 nan 0.000 0.495 30 S N 3.253 118.848 115.700 -0.174 0.000 2.522 30 S HA 0.134 4.606 4.470 0.004 0.000 0.227 30 S C 1.670 176.197 174.600 -0.122 0.000 0.986 30 S CA 0.682 58.802 58.200 -0.134 0.000 0.929 30 S CB -0.394 62.767 63.200 -0.065 0.000 0.769 30 S HN 1.348 nan 8.310 nan 0.000 0.529 31 G N 0.481 109.182 108.800 -0.165 0.000 2.299 31 G HA2 -0.269 3.693 3.960 0.004 0.000 0.237 31 G HA3 -0.269 3.693 3.960 0.004 0.000 0.237 31 G C 0.307 175.188 174.900 -0.031 0.000 1.027 31 G CA 0.180 45.239 45.100 -0.069 0.000 0.619 31 G HN 0.756 nan 8.290 nan 0.000 0.513 32 S N 0.434 116.088 115.700 -0.078 0.000 2.632 32 S HA 0.789 5.261 4.470 0.004 0.000 0.267 32 S C -0.491 173.948 174.600 -0.268 0.000 1.276 32 S CA 0.045 58.251 58.200 0.010 0.000 0.998 32 S CB 1.007 64.263 63.200 0.094 0.000 0.953 32 S HN 0.398 nan 8.310 nan 0.000 0.547 33 F N 0.192 120.137 119.950 -0.009 0.000 2.599 33 F HA 0.611 5.140 4.527 0.003 0.000 0.311 33 F C 0.280 176.042 175.800 -0.064 0.000 1.076 33 F CA -0.770 57.211 58.000 -0.032 0.000 0.937 33 F CB 2.009 41.000 39.000 -0.015 0.000 1.282 33 F HN 0.489 nan 8.300 nan 0.000 0.460 34 S N 1.055 116.817 115.700 0.102 0.000 2.594 34 S HA 0.427 4.899 4.470 0.004 0.000 0.296 34 S C -0.720 173.922 174.600 0.069 0.000 1.124 34 S CA -0.711 57.505 58.200 0.028 0.000 1.011 34 S CB 0.247 63.391 63.200 -0.093 0.000 1.016 34 S HN 0.724 nan 8.310 nan 0.000 0.485 35 N N 4.070 122.807 118.700 0.062 0.000 2.702 35 N HA -0.195 4.547 4.740 0.004 0.000 0.255 35 N C -0.042 175.517 175.510 0.082 0.000 0.983 35 N CA 0.973 54.060 53.050 0.063 0.000 0.768 35 N CB -1.101 37.426 38.487 0.068 0.000 0.918 35 N HN 0.731 nan 8.380 nan 0.000 0.540 36 N N -2.625 116.139 118.700 0.106 0.000 2.948 36 N HA -0.176 4.566 4.740 0.004 0.000 0.239 36 N C -0.870 174.829 175.510 0.315 0.000 0.954 36 N CA 1.222 54.337 53.050 0.108 0.000 0.941 36 N CB -0.967 37.534 38.487 0.024 0.000 1.101 36 N HN 0.589 nan 8.380 nan 0.000 0.579 37 I N 1.389 122.142 120.570 0.305 0.000 2.378 37 I HA 0.309 4.482 4.170 0.004 0.000 0.291 37 I C -2.151 174.020 176.117 0.090 0.000 0.992 37 I CA -1.902 59.530 61.300 0.220 0.000 1.154 37 I CB 1.807 39.867 38.000 0.101 0.000 1.315 37 I HN -0.296 nan 8.210 nan 0.000 0.448 38 P HA 0.090 nan 4.420 nan 0.000 0.265 38 P C -0.915 176.209 177.300 -0.293 0.000 1.187 38 P CA 0.208 62.995 63.100 -0.522 0.000 0.766 38 P CB 0.495 31.966 31.700 -0.381 0.000 0.820 39 L N 2.690 123.726 121.223 -0.312 0.000 2.334 39 L HA 0.396 4.738 4.340 0.004 0.000 0.276 39 L C 0.514 177.350 176.870 -0.056 0.000 1.014 39 L CA -0.978 53.777 54.840 -0.141 0.000 0.815 39 L CB 1.007 42.999 42.059 -0.112 0.000 1.268 39 L HN 0.211 nan 8.230 nan 0.000 0.428 40 L N 2.270 123.506 121.223 0.022 0.000 2.474 40 L HA 0.276 4.619 4.340 0.004 0.000 0.259 40 L C 0.630 177.536 176.870 0.060 0.000 1.232 40 L CA -0.643 54.216 54.840 0.031 0.000 0.821 40 L CB 0.118 42.217 42.059 0.067 0.000 1.108 40 L HN 0.560 nan 8.230 nan 0.000 0.495 41 R N 1.026 121.504 120.500 -0.036 0.000 2.738 41 R HA 0.105 4.447 4.340 0.004 0.000 0.268 41 R C -0.336 175.849 176.300 -0.191 0.000 1.062 41 R CA -0.403 55.630 56.100 -0.113 0.000 1.158 41 R CB 0.065 30.278 30.300 -0.145 0.000 1.046 41 R HN 0.540 nan 8.270 nan 0.000 0.493 42 Q N 0.463 119.997 119.800 -0.444 0.000 2.395 42 Q HA -0.028 4.314 4.340 0.004 0.000 0.271 42 Q C 0.785 176.605 176.000 -0.299 0.000 1.026 42 Q CA 0.362 55.804 55.803 -0.603 0.000 0.900 42 Q CB 0.695 28.975 28.738 -0.764 0.000 1.266 42 Q HN 0.724 nan 8.270 nan 0.000 0.430 43 S N -0.460 115.108 115.700 -0.221 0.000 2.786 43 S HA -0.039 4.433 4.470 0.004 0.000 0.223 43 S C 0.956 175.475 174.600 -0.134 0.000 0.956 43 S CA 0.537 58.650 58.200 -0.145 0.000 0.961 43 S CB -0.258 62.884 63.200 -0.096 0.000 0.784 43 S HN 0.752 nan 8.310 nan 0.000 0.519 44 T N -2.642 111.815 114.554 -0.162 0.000 3.044 44 T HA 0.301 4.653 4.350 0.004 0.000 0.260 44 T C 0.356 174.983 174.700 -0.122 0.000 1.019 44 T CA -0.270 61.755 62.100 -0.125 0.000 0.921 44 T CB -0.253 68.540 68.868 -0.125 0.000 1.053 44 T HN 0.130 nan 8.240 nan 0.000 0.533 45 V N 5.614 125.441 119.914 -0.145 0.000 2.555 45 V HA 0.145 4.267 4.120 0.004 0.000 0.299 45 V C -1.715 174.313 176.094 -0.110 0.000 1.012 45 V CA -1.025 61.198 62.300 -0.128 0.000 1.180 45 V CB 0.029 31.764 31.823 -0.146 0.000 0.887 45 V HN 0.452 nan 8.190 nan 0.000 0.476 46 P HA 0.093 nan 4.420 nan 0.000 0.277 46 P C 0.892 178.165 177.300 -0.046 0.000 1.240 46 P CA -0.101 62.967 63.100 -0.054 0.000 0.798 46 P CB 1.526 33.205 31.700 -0.035 0.000 0.979 47 V N 2.409 122.313 119.914 -0.017 0.000 2.568 47 V HA -0.244 3.878 4.120 0.004 0.000 0.253 47 V C 2.215 178.366 176.094 0.094 0.000 1.072 47 V CA 2.956 65.273 62.300 0.028 0.000 1.084 47 V CB -1.235 30.644 31.823 0.092 0.000 0.676 47 V HN 0.768 nan 8.190 nan 0.000 0.469 48 S N -1.099 114.639 115.700 0.063 0.000 2.423 48 S HA -0.072 4.401 4.470 0.004 0.000 0.231 48 S C 1.105 175.748 174.600 0.072 0.000 1.014 48 S CA 0.378 58.622 58.200 0.072 0.000 0.965 48 S CB -0.487 62.733 63.200 0.033 0.000 0.785 48 S HN 0.701 nan 8.310 nan 0.000 0.495 49 E N 1.850 122.073 120.200 0.039 0.000 2.652 49 E HA 0.010 4.362 4.350 0.004 0.000 0.255 49 E C 1.475 178.126 176.600 0.085 0.000 0.952 49 E CA 0.586 57.002 56.400 0.027 0.000 0.947 49 E CB 0.575 30.264 29.700 -0.019 0.000 0.912 49 E HN 0.418 nan 8.360 nan 0.000 0.489 50 G N 4.142 112.963 108.800 0.035 0.000 2.550 50 G HA2 -0.297 3.665 3.960 0.004 0.000 0.222 50 G HA3 -0.297 3.665 3.960 0.004 0.000 0.222 50 G C 1.000 175.971 174.900 0.118 0.000 1.113 50 G CA 0.811 45.908 45.100 -0.005 0.000 0.748 50 G HN 0.568 nan 8.290 nan 0.000 0.585 51 Q N -1.137 118.764 119.800 0.168 0.000 2.157 51 Q HA 0.261 4.603 4.340 0.004 0.000 0.229 51 Q C 1.819 177.902 176.000 0.139 0.000 0.827 51 Q CA -0.530 55.419 55.803 0.245 0.000 1.055 51 Q CB 0.787 29.636 28.738 0.186 0.000 1.157 51 Q HN 0.217 nan 8.270 nan 0.000 0.482 52 R N 0.229 120.744 120.500 0.026 0.000 2.237 52 R HA 0.010 4.353 4.340 0.004 0.000 0.219 52 R C -0.620 175.191 176.300 -0.815 0.000 1.080 52 R CA 1.118 56.976 56.100 -0.405 0.000 0.995 52 R CB 0.241 30.208 30.300 -0.555 0.000 0.875 52 R HN -0.024 nan 8.270 nan 0.000 0.462 53 F N -2.018 117.819 119.950 -0.188 0.000 2.588 53 F HA 0.458 4.987 4.527 0.003 0.000 0.310 53 F C -0.571 175.066 175.800 -0.272 0.000 1.082 53 F CA -1.275 56.489 58.000 -0.393 0.000 0.929 53 F CB 1.881 40.370 39.000 -0.852 0.000 1.254 53 F HN -0.348 nan 8.300 nan 0.000 0.455 54 V N 3.919 123.833 119.914 0.001 0.000 2.715 54 V HA 0.716 4.838 4.120 0.004 0.000 0.310 54 V C -1.689 174.378 176.094 -0.046 0.000 1.054 54 V CA -0.714 61.526 62.300 -0.098 0.000 0.928 54 V CB 1.956 33.666 31.823 -0.189 0.000 1.007 54 V HN 0.575 nan 8.190 nan 0.000 0.437 55 L N 6.024 127.223 121.223 -0.041 0.000 2.305 55 L HA 0.600 4.942 4.340 0.004 0.000 0.284 55 L C -0.307 176.606 176.870 0.071 0.000 1.013 55 L CA -0.118 54.746 54.840 0.041 0.000 0.819 55 L CB 1.710 43.817 42.059 0.080 0.000 1.227 55 L HN 0.498 nan 8.230 nan 0.000 0.417 56 V N 3.739 123.727 119.914 0.123 0.000 2.357 56 V HA 0.399 4.521 4.120 0.004 0.000 0.284 56 V C -0.020 176.170 176.094 0.160 0.000 1.018 56 V CA -0.687 61.732 62.300 0.199 0.000 0.841 56 V CB 1.640 33.618 31.823 0.259 0.000 0.991 56 V HN 0.731 nan 8.190 nan 0.000 0.437 57 E N 5.492 125.775 120.200 0.138 0.000 2.145 57 E HA 0.587 4.939 4.350 0.004 0.000 0.270 57 E C -1.399 175.198 176.600 -0.006 0.000 0.906 57 E CA -0.580 55.857 56.400 0.063 0.000 0.761 57 E CB 1.241 30.976 29.700 0.058 0.000 1.116 57 E HN 0.608 nan 8.360 nan 0.000 0.408 58 L N 3.385 124.586 121.223 -0.036 0.000 2.317 58 L HA 0.527 4.870 4.340 0.004 0.000 0.281 58 L C -0.335 176.497 176.870 -0.063 0.000 1.024 58 L CA -0.778 54.010 54.840 -0.086 0.000 0.810 58 L CB 2.054 44.054 42.059 -0.099 0.000 1.240 58 L HN 0.510 nan 8.230 nan 0.000 0.427 59 T N 1.791 116.306 114.554 -0.063 0.000 2.881 59 T HA 0.289 4.642 4.350 0.004 0.000 0.291 59 T C -0.324 174.353 174.700 -0.037 0.000 0.990 59 T CA -0.802 61.273 62.100 -0.042 0.000 0.976 59 T CB 1.224 70.076 68.868 -0.027 0.000 0.970 59 T HN 0.732 nan 8.240 nan 0.000 0.438 60 N N 1.597 120.282 118.700 -0.026 0.000 2.476 60 N HA 0.518 5.260 4.740 0.004 0.000 0.287 60 N C 1.586 177.095 175.510 -0.003 0.000 1.262 60 N CA -0.864 52.177 53.050 -0.016 0.000 0.980 60 N CB 1.028 39.510 38.487 -0.008 0.000 1.163 60 N HN 0.434 nan 8.380 nan 0.000 0.592 61 A N -0.024 122.797 122.820 0.002 0.000 1.902 61 A HA -0.048 4.274 4.320 0.004 0.000 0.217 61 A C 2.079 179.671 177.584 0.014 0.000 1.181 61 A CA 1.747 53.788 52.037 0.006 0.000 0.623 61 A CB -1.554 17.449 19.000 0.006 0.000 0.818 61 A HN 0.840 nan 8.150 nan 0.000 0.443 62 G N -1.814 107.000 108.800 0.023 0.000 2.708 62 G HA2 0.284 4.246 3.960 0.004 0.000 0.210 62 G HA3 0.284 4.246 3.960 0.004 0.000 0.210 62 G C 1.268 176.195 174.900 0.045 0.000 1.141 62 G CA 0.712 45.835 45.100 0.038 0.000 0.788 62 G HN 1.710 nan 8.290 nan 0.000 0.531 63 G N -0.151 108.667 108.800 0.030 0.000 2.162 63 G HA2 -0.262 3.700 3.960 0.004 0.000 0.260 63 G HA3 -0.262 3.700 3.960 0.004 0.000 0.260 63 G C 0.025 174.940 174.900 0.024 0.000 0.976 63 G CA 0.190 45.305 45.100 0.026 0.000 0.655 63 G HN 0.482 nan 8.290 nan 0.000 0.533 64 D N 0.672 121.090 120.400 0.030 0.000 2.414 64 D HA 0.507 5.149 4.640 0.004 0.000 0.242 64 D C 0.329 176.596 176.300 -0.055 0.000 1.129 64 D CA 0.895 54.885 54.000 -0.018 0.000 0.885 64 D CB 1.254 42.051 40.800 -0.005 0.000 1.198 64 D HN 0.072 nan 8.370 nan 0.000 0.437 65 T N 1.155 115.655 114.554 -0.091 0.000 2.952 65 T HA 0.585 4.937 4.350 0.004 0.000 0.305 65 T C -0.163 174.483 174.700 -0.091 0.000 1.064 65 T CA -0.622 61.435 62.100 -0.072 0.000 1.008 65 T CB 0.927 69.767 68.868 -0.047 0.000 1.078 65 T HN 0.372 nan 8.240 nan 0.000 0.459 66 I N -0.476 120.054 120.570 -0.067 0.000 3.145 66 I HA 0.917 5.089 4.170 0.004 0.000 0.313 66 I C -0.839 175.270 176.117 -0.014 0.000 1.122 66 I CA -0.802 60.472 61.300 -0.044 0.000 0.987 66 I CB 2.768 40.748 38.000 -0.033 0.000 1.236 66 I HN 0.404 nan 8.210 nan 0.000 0.453 67 T N 2.394 116.949 114.554 0.002 0.000 2.928 67 T HA 0.740 5.092 4.350 0.004 0.000 0.296 67 T C -0.586 174.185 174.700 0.119 0.000 1.000 67 T CA -0.477 61.660 62.100 0.062 0.000 0.989 67 T CB 1.520 70.442 68.868 0.090 0.000 1.005 67 T HN 0.901 nan 8.240 nan 0.000 0.442 68 A N 2.394 125.302 122.820 0.147 0.000 2.303 68 A HA 0.884 5.206 4.320 0.004 0.000 0.317 68 A C 0.101 177.795 177.584 0.184 0.000 1.149 68 A CA -0.789 51.351 52.037 0.170 0.000 0.822 68 A CB 0.666 19.730 19.000 0.107 0.000 1.131 68 A HN 1.016 nan 8.150 nan 0.000 0.493 69 A N 2.244 125.156 122.820 0.154 0.000 2.260 69 A HA 0.654 4.976 4.320 0.004 0.000 0.314 69 A C -0.462 177.149 177.584 0.044 0.000 1.257 69 A CA -0.308 51.727 52.037 -0.003 0.000 0.871 69 A CB -0.048 18.768 19.000 -0.307 0.000 1.166 69 A HN 0.705 nan 8.150 nan 0.000 0.522 70 I N 2.334 122.960 120.570 0.094 0.000 2.339 70 I HA 0.168 4.340 4.170 0.004 0.000 0.290 70 I C -0.347 175.904 176.117 0.223 0.000 0.994 70 I CA -0.664 60.720 61.300 0.140 0.000 1.191 70 I CB 1.669 39.717 38.000 0.080 0.000 1.343 70 I HN 0.592 nan 8.210 nan 0.000 0.458 71 D N 5.770 126.321 120.400 0.251 0.000 2.382 71 D HA 0.002 4.644 4.640 0.004 0.000 0.259 71 D C 0.969 177.247 176.300 -0.037 0.000 1.224 71 D CA 0.311 54.367 54.000 0.093 0.000 0.894 71 D CB 1.595 42.463 40.800 0.113 0.000 1.127 71 D HN 0.265 nan 8.370 nan 0.000 0.487 72 V N 3.733 123.578 119.914 -0.114 0.000 2.867 72 V HA -0.221 3.901 4.120 0.004 0.000 0.260 72 V C 2.302 178.348 176.094 -0.080 0.000 1.099 72 V CA 2.414 64.674 62.300 -0.066 0.000 1.122 72 V CB -0.457 31.327 31.823 -0.064 0.000 0.708 72 V HN 0.800 nan 8.190 nan 0.000 0.490 73 T N -2.503 111.977 114.554 -0.124 0.000 3.081 73 T HA 0.009 4.362 4.350 0.004 0.000 0.250 73 T C 0.973 175.629 174.700 -0.074 0.000 1.100 73 T CA 0.898 62.934 62.100 -0.107 0.000 1.038 73 T CB -0.336 68.445 68.868 -0.145 0.000 0.962 73 T HN 0.809 nan 8.240 nan 0.000 0.516 74 N N -0.072 118.567 118.700 -0.102 0.000 1.938 74 N HA 0.175 4.918 4.740 0.004 0.000 0.225 74 N C 0.449 175.920 175.510 -0.065 0.000 1.400 74 N CA -0.189 52.798 53.050 -0.105 0.000 0.772 74 N CB 0.157 38.303 38.487 -0.568 0.000 1.124 74 N HN 0.176 nan 8.380 nan 0.000 0.513 75 L N 0.667 121.868 121.223 -0.037 0.000 4.625 75 L HA -0.268 4.074 4.340 0.004 0.000 0.428 75 L C -0.599 176.353 176.870 0.137 0.000 1.129 75 L CA 0.705 55.540 54.840 -0.010 0.000 0.978 75 L CB -1.876 40.105 42.059 -0.130 0.000 2.043 75 L HN 0.368 nan 8.230 nan 0.000 0.847 76 Y N -0.321 119.982 120.300 0.005 0.000 2.610 76 Y HA 0.160 4.712 4.550 0.004 0.000 0.332 76 Y C 1.093 177.011 175.900 0.031 0.000 1.201 76 Y CA -0.943 57.162 58.100 0.009 0.000 1.465 76 Y CB 0.549 39.035 38.460 0.044 0.000 1.283 76 Y HN -0.247 nan 8.280 nan 0.000 0.563 77 V N 5.217 125.232 119.914 0.168 0.000 2.470 77 V HA -0.068 4.054 4.120 0.004 0.000 0.276 77 V C 0.801 176.970 176.094 0.124 0.000 1.040 77 V CA 0.147 62.516 62.300 0.115 0.000 1.008 77 V CB 0.878 32.740 31.823 0.066 0.000 0.990 77 V HN 0.809 nan 8.190 nan 0.000 0.477 78 V N 2.008 121.982 119.914 0.100 0.000 3.570 78 V HA 0.794 4.916 4.120 0.004 0.000 0.257 78 V C 0.540 176.607 176.094 -0.046 0.000 1.272 78 V CA 0.674 63.018 62.300 0.073 0.000 1.079 78 V CB 0.068 31.958 31.823 0.111 0.000 0.829 78 V HN 0.977 nan 8.190 nan 0.000 0.454 79 A N 0.239 123.006 122.820 -0.088 0.000 2.597 79 A HA 0.798 5.121 4.320 0.004 0.000 0.292 79 A C -1.460 176.154 177.584 0.050 0.000 1.057 79 A CA -0.328 51.562 52.037 -0.245 0.000 0.674 79 A CB 1.151 19.581 19.000 -0.951 0.000 1.278 79 A HN 1.202 nan 8.150 nan 0.000 0.416 80 Y N -0.374 119.824 120.300 -0.171 0.000 2.581 80 Y HA 0.859 5.411 4.550 0.004 0.000 0.345 80 Y C -0.583 175.032 175.900 -0.476 0.000 1.036 80 Y CA -1.086 56.891 58.100 -0.205 0.000 1.042 80 Y CB 1.484 39.871 38.460 -0.121 0.000 1.289 80 Y HN 0.721 nan 8.280 nan 0.000 0.471 81 E N 2.313 122.061 120.200 -0.753 0.000 2.187 81 E HA 0.721 5.073 4.350 0.004 0.000 0.268 81 E C -1.852 174.580 176.600 -0.280 0.000 0.896 81 E CA -0.899 54.994 56.400 -0.845 0.000 0.766 81 E CB 1.803 30.638 29.700 -1.442 0.000 1.142 81 E HN 1.072 nan 8.360 nan 0.000 0.408 82 A N 3.352 126.071 122.820 -0.169 0.000 2.385 82 A HA 0.683 5.005 4.320 0.004 0.000 0.290 82 A C 0.575 178.098 177.584 -0.101 0.000 1.094 82 A CA 0.125 52.119 52.037 -0.070 0.000 0.729 82 A CB 0.932 19.966 19.000 0.056 0.000 1.194 82 A HN 1.015 nan 8.150 nan 0.000 0.442 83 G N 3.129 111.858 108.800 -0.119 0.000 2.596 83 G HA2 -0.357 3.605 3.960 0.004 0.000 0.304 83 G HA3 -0.357 3.605 3.960 0.004 0.000 0.304 83 G C 0.460 175.310 174.900 -0.083 0.000 1.189 83 G CA 1.207 46.256 45.100 -0.085 0.000 0.986 83 G HN 2.025 nan 8.290 nan 0.000 0.548 84 N N 0.656 119.315 118.700 -0.067 0.000 2.238 84 N HA 0.287 5.029 4.740 0.004 0.000 0.222 84 N C 0.401 175.837 175.510 -0.122 0.000 1.133 84 N CA 0.379 53.383 53.050 -0.076 0.000 0.854 84 N CB 0.608 39.070 38.487 -0.042 0.000 1.041 84 N HN 0.633 nan 8.380 nan 0.000 0.510 85 Q N 0.295 119.994 119.800 -0.169 0.000 2.248 85 Q HA 0.547 4.890 4.340 0.004 0.000 0.263 85 Q C -0.576 175.115 176.000 -0.516 0.000 1.007 85 Q CA -0.531 55.072 55.803 -0.335 0.000 0.877 85 Q CB 2.029 30.581 28.738 -0.310 0.000 1.315 85 Q HN 0.367 nan 8.270 nan 0.000 0.454 86 S N 0.216 115.475 115.700 -0.736 0.000 2.546 86 S HA 0.757 5.229 4.470 0.004 0.000 0.274 86 S C -1.589 172.533 174.600 -0.796 0.000 1.121 86 S CA -0.648 57.155 58.200 -0.662 0.000 0.887 86 S CB 0.899 63.983 63.200 -0.194 0.000 1.094 86 S HN 0.432 nan 8.310 nan 0.000 0.474 87 Y N 0.928 120.885 120.300 -0.572 0.000 2.406 87 Y HA 0.677 5.229 4.550 0.004 0.000 0.340 87 Y C -1.071 174.604 175.900 -0.375 0.000 0.975 87 Y CA -1.147 56.730 58.100 -0.372 0.000 1.056 87 Y CB 1.408 39.553 38.460 -0.525 0.000 1.210 87 Y HN 0.683 nan 8.280 nan 0.000 0.448 88 F N 3.476 123.408 119.950 -0.030 0.000 2.444 88 F HA 0.468 4.998 4.527 0.004 0.000 0.342 88 F C -0.204 175.552 175.800 -0.073 0.000 1.121 88 F CA -1.009 56.974 58.000 -0.029 0.000 0.997 88 F CB 1.097 40.065 39.000 -0.053 0.000 1.130 88 F HN 0.221 nan 8.300 nan 0.000 0.454 89 L N 1.912 123.158 121.223 0.038 0.000 2.464 89 L HA 0.095 4.437 4.340 0.004 0.000 0.264 89 L C 1.609 178.473 176.870 -0.009 0.000 1.199 89 L CA 0.138 54.944 54.840 -0.057 0.000 0.818 89 L CB 0.856 42.927 42.059 0.019 0.000 1.102 89 L HN 0.749 nan 8.230 nan 0.000 0.473 90 S N 0.586 116.242 115.700 -0.072 0.000 2.365 90 S HA -0.166 4.307 4.470 0.004 0.000 0.225 90 S C 0.741 175.362 174.600 0.034 0.000 1.039 90 S CA 1.579 59.762 58.200 -0.029 0.000 1.033 90 S CB -0.074 63.108 63.200 -0.031 0.000 0.887 90 S HN 0.689 nan 8.310 nan 0.000 0.447 91 D N 1.107 121.544 120.400 0.061 0.000 2.722 91 D HA 0.457 5.099 4.640 0.004 0.000 0.239 91 D C -0.063 176.316 176.300 0.132 0.000 1.249 91 D CA 0.066 54.121 54.000 0.092 0.000 0.830 91 D CB 0.304 41.164 40.800 0.100 0.000 1.025 91 D HN 0.412 nan 8.370 nan 0.000 0.486 92 A N 2.066 124.970 122.820 0.140 0.000 2.531 92 A HA 0.296 4.619 4.320 0.004 0.000 0.236 92 A C -1.774 175.910 177.584 0.168 0.000 1.062 92 A CA -0.793 51.356 52.037 0.187 0.000 0.760 92 A CB -0.124 19.027 19.000 0.251 0.000 0.995 92 A HN 0.073 nan 8.150 nan 0.000 0.501 93 P HA 0.232 nan 4.420 nan 0.000 0.268 93 P C 0.016 177.389 177.300 0.121 0.000 1.205 93 P CA 0.277 63.468 63.100 0.152 0.000 0.771 93 P CB 0.446 32.246 31.700 0.167 0.000 0.858 94 A N 2.516 125.381 122.820 0.075 0.000 2.580 94 A HA 0.326 4.649 4.320 0.004 0.000 0.244 94 A C 1.557 179.172 177.584 0.052 0.000 1.045 94 A CA 0.941 53.005 52.037 0.044 0.000 0.761 94 A CB -1.526 17.491 19.000 0.028 0.000 0.962 94 A HN 0.974 nan 8.150 nan 0.000 0.512 95 G N 0.933 109.747 108.800 0.024 0.000 2.194 95 G HA2 0.008 3.970 3.960 0.004 0.000 0.236 95 G HA3 0.008 3.970 3.960 0.004 0.000 0.236 95 G C 1.204 176.132 174.900 0.047 0.000 0.987 95 G CA 1.044 46.160 45.100 0.026 0.000 0.635 95 G HN 1.982 nan 8.290 nan 0.000 0.520 96 A N 0.360 123.224 122.820 0.074 0.000 1.902 96 A HA 0.136 4.459 4.320 0.004 0.000 0.217 96 A C 1.892 179.454 177.584 -0.036 0.000 1.181 96 A CA 2.365 54.454 52.037 0.087 0.000 0.623 96 A CB -0.405 18.686 19.000 0.152 0.000 0.818 96 A HN 0.660 nan 8.150 nan 0.000 0.443 97 E N -0.724 119.305 120.200 -0.285 0.000 2.160 97 E HA -0.172 4.180 4.350 0.004 0.000 0.195 97 E C 2.022 178.436 176.600 -0.310 0.000 0.991 97 E CA 1.749 57.733 56.400 -0.694 0.000 0.810 97 E CB -0.136 29.122 29.700 -0.736 0.000 0.742 97 E HN 0.747 nan 8.360 nan 0.000 0.466 98 T N -1.884 112.578 114.554 -0.153 0.000 3.088 98 T HA -0.008 4.345 4.350 0.004 0.000 0.259 98 T C 1.363 176.056 174.700 -0.012 0.000 1.122 98 T CA 0.386 62.442 62.100 -0.074 0.000 1.095 98 T CB 0.172 69.009 68.868 -0.051 0.000 0.930 98 T HN 0.063 nan 8.240 nan 0.000 0.508 99 Q N 0.084 119.899 119.800 0.026 0.000 2.391 99 Q HA 0.169 4.511 4.340 0.004 0.000 0.243 99 Q C 1.240 177.293 176.000 0.088 0.000 0.874 99 Q CA 0.196 56.059 55.803 0.100 0.000 0.950 99 Q CB 0.108 28.992 28.738 0.244 0.000 1.103 99 Q HN 0.447 nan 8.270 nan 0.000 0.544 100 D N 0.652 121.034 120.400 -0.028 0.000 2.092 100 D HA -0.006 4.637 4.640 0.004 0.000 0.203 100 D C -0.253 175.839 176.300 -0.346 0.000 0.978 100 D CA 1.018 54.836 54.000 -0.303 0.000 0.861 100 D CB 0.182 40.705 40.800 -0.461 0.000 1.005 100 D HN 0.033 nan 8.370 nan 0.000 0.450 101 F N 0.868 120.928 119.950 0.183 0.000 2.359 101 F HA 0.288 4.817 4.527 0.003 0.000 0.370 101 F C 0.200 176.030 175.800 0.050 0.000 1.077 101 F CA -0.565 57.489 58.000 0.090 0.000 1.136 101 F CB 1.309 40.333 39.000 0.040 0.000 1.387 101 F HN -0.363 nan 8.300 nan 0.000 0.468 102 S N 1.714 117.515 115.700 0.169 0.000 2.533 102 S HA 0.399 4.871 4.470 0.004 0.000 0.282 102 S C 0.777 175.421 174.600 0.073 0.000 1.304 102 S CA 0.188 58.441 58.200 0.087 0.000 1.063 102 S CB 0.625 63.855 63.200 0.050 0.000 0.881 102 S HN 1.087 nan 8.310 nan 0.000 0.493 103 G N 3.130 111.953 108.800 0.039 0.000 2.359 103 G HA2 -0.188 3.775 3.960 0.004 0.000 0.298 103 G HA3 -0.188 3.775 3.960 0.004 0.000 0.298 103 G C 0.078 174.990 174.900 0.019 0.000 1.030 103 G CA 0.314 45.425 45.100 0.019 0.000 1.149 103 G HN 1.042 nan 8.290 nan 0.000 0.512 104 T N -2.870 111.694 114.554 0.016 0.000 2.896 104 T HA 0.690 5.042 4.350 0.004 0.000 0.297 104 T C -0.038 174.631 174.700 -0.053 0.000 1.108 104 T CA -0.109 61.975 62.100 -0.027 0.000 1.004 104 T CB 1.962 70.802 68.868 -0.047 0.000 1.159 104 T HN 0.498 nan 8.240 nan 0.000 0.499 105 T N 3.017 117.512 114.554 -0.099 0.000 2.743 105 T HA 0.337 4.689 4.350 0.004 0.000 0.290 105 T C 0.477 175.072 174.700 -0.175 0.000 0.908 105 T CA -0.250 61.778 62.100 -0.120 0.000 1.092 105 T CB -0.159 68.639 68.868 -0.117 0.000 0.882 105 T HN 0.687 nan 8.240 nan 0.000 0.531 106 S N 3.444 119.074 115.700 -0.117 0.000 2.560 106 S HA 0.428 4.901 4.470 0.004 0.000 0.284 106 S C 0.679 175.185 174.600 -0.156 0.000 1.327 106 S CA -0.727 57.411 58.200 -0.103 0.000 1.055 106 S CB 0.355 63.447 63.200 -0.180 0.000 0.868 106 S HN 0.929 nan 8.310 nan 0.000 0.506 107 S N 0.849 116.463 115.700 -0.143 0.000 2.643 107 S HA 0.821 5.293 4.470 0.004 0.000 0.270 107 S C -1.090 173.519 174.600 0.015 0.000 1.166 107 S CA -0.965 57.179 58.200 -0.094 0.000 0.815 107 S CB 1.494 64.630 63.200 -0.107 0.000 1.139 107 S HN 0.904 nan 8.310 nan 0.000 0.472 108 S N 0.174 115.885 115.700 0.019 0.000 2.540 108 S HA 0.610 5.082 4.470 0.004 0.000 0.275 108 S C -1.147 173.412 174.600 -0.068 0.000 1.123 108 S CA -0.958 57.260 58.200 0.029 0.000 0.907 108 S CB 1.516 64.725 63.200 0.015 0.000 1.081 108 S HN 0.808 nan 8.310 nan 0.000 0.476 109 Q N 0.922 120.596 119.800 -0.210 0.000 2.256 109 Q HA 0.343 4.685 4.340 0.004 0.000 0.232 109 Q C -2.167 173.530 176.000 -0.505 0.000 0.965 109 Q CA -2.072 53.429 55.803 -0.503 0.000 0.908 109 Q CB -0.090 27.947 28.738 -1.167 0.000 1.209 109 Q HN 0.446 nan 8.270 nan 0.000 0.489 110 P HA 0.048 nan 4.420 nan 0.000 0.245 110 P C -0.731 176.398 177.300 -0.285 0.000 1.212 110 P CA 0.648 63.581 63.100 -0.279 0.000 0.774 110 P CB -0.077 31.546 31.700 -0.129 0.000 0.999 111 F N -1.247 118.515 119.950 -0.313 0.000 2.576 111 F HA 0.588 5.117 4.527 0.004 0.000 0.313 111 F C -0.011 175.728 175.800 -0.101 0.000 1.078 111 F CA -2.082 55.769 58.000 -0.249 0.000 0.921 111 F CB 0.517 39.252 39.000 -0.442 0.000 1.232 111 F HN -0.295 nan 8.300 nan 0.000 0.459 112 N N 0.018 118.813 118.700 0.159 0.000 2.379 112 N HA 0.442 5.184 4.740 0.004 0.000 0.260 112 N C 0.744 176.346 175.510 0.153 0.000 1.254 112 N CA -0.439 52.676 53.050 0.108 0.000 0.958 112 N CB 0.626 39.151 38.487 0.062 0.000 1.208 112 N HN 0.964 nan 8.380 nan 0.000 0.532 113 G N -1.656 107.152 108.800 0.013 0.000 3.124 113 G HA2 -0.004 3.958 3.960 0.004 0.000 0.212 113 G HA3 -0.004 3.958 3.960 0.004 0.000 0.212 113 G C 0.216 174.944 174.900 -0.288 0.000 1.181 113 G CA 0.076 45.111 45.100 -0.109 0.000 0.803 113 G HN 0.801 nan 8.290 nan 0.000 0.529 114 S N -1.163 114.422 115.700 -0.193 0.000 2.585 114 S HA 0.236 4.708 4.470 0.004 0.000 0.273 114 S C 1.009 175.554 174.600 -0.091 0.000 1.339 114 S CA -0.558 57.516 58.200 -0.210 0.000 1.028 114 S CB 0.870 64.032 63.200 -0.063 0.000 0.906 114 S HN 0.323 nan 8.310 nan 0.000 0.528 115 Y N 2.175 122.465 120.300 -0.015 0.000 2.145 115 Y HA -0.005 4.547 4.550 0.004 0.000 0.286 115 Y C -0.512 175.398 175.900 0.016 0.000 1.145 115 Y CA 1.185 59.283 58.100 -0.004 0.000 1.148 115 Y CB -1.313 37.152 38.460 0.008 0.000 0.981 115 Y HN 0.559 nan 8.280 nan 0.000 0.507 116 P HA -0.175 nan 4.420 nan 0.000 0.216 116 P C 0.731 178.104 177.300 0.122 0.000 1.150 116 P CA 2.163 65.346 63.100 0.138 0.000 0.837 116 P CB -0.012 31.756 31.700 0.113 0.000 0.786 117 D N -1.548 118.932 120.400 0.132 0.000 2.183 117 D HA -0.100 4.543 4.640 0.004 0.000 0.205 117 D C 1.775 178.198 176.300 0.206 0.000 0.962 117 D CA 0.408 54.513 54.000 0.175 0.000 0.849 117 D CB -0.592 40.316 40.800 0.181 0.000 0.978 117 D HN -0.180 nan 8.370 nan 0.000 0.488 118 L N 0.947 122.236 121.223 0.110 0.000 2.046 118 L HA -0.041 4.302 4.340 0.004 0.000 0.208 118 L C 1.978 178.842 176.870 -0.011 0.000 1.077 118 L CA 1.729 56.551 54.840 -0.030 0.000 0.747 118 L CB -0.808 41.235 42.059 -0.027 0.000 0.896 118 L HN -0.009 nan 8.230 nan 0.000 0.432 119 E N -0.808 119.421 120.200 0.049 0.000 2.160 119 E HA -0.220 4.132 4.350 0.004 0.000 0.195 119 E C 2.362 178.918 176.600 -0.072 0.000 0.991 119 E CA 0.920 57.316 56.400 -0.007 0.000 0.810 119 E CB -0.115 29.607 29.700 0.036 0.000 0.742 119 E HN 0.256 nan 8.360 nan 0.000 0.466 120 R N -0.941 119.544 120.500 -0.025 0.000 2.120 120 R HA -0.154 4.188 4.340 0.004 0.000 0.234 120 R C 1.346 177.446 176.300 -0.333 0.000 1.123 120 R CA 1.334 57.337 56.100 -0.161 0.000 0.975 120 R CB -0.024 30.198 30.300 -0.130 0.000 0.866 120 R HN 0.345 nan 8.270 nan 0.000 0.446 121 Y N -1.653 118.564 120.300 -0.139 0.000 2.441 121 Y HA 0.208 4.761 4.550 0.004 0.000 0.288 121 Y C 2.152 177.939 175.900 -0.189 0.000 1.118 121 Y CA 0.527 58.533 58.100 -0.155 0.000 1.215 121 Y CB -0.194 38.141 38.460 -0.209 0.000 1.118 121 Y HN 0.014 nan 8.280 nan 0.000 0.547 122 A N 0.140 122.916 122.820 -0.074 0.000 2.021 122 A HA 0.464 4.786 4.320 0.004 0.000 0.216 122 A C 1.483 178.994 177.584 -0.121 0.000 1.163 122 A CA 1.101 53.069 52.037 -0.115 0.000 0.676 122 A CB -0.915 18.002 19.000 -0.139 0.000 0.818 122 A HN 0.514 nan 8.150 nan 0.000 0.453 123 G N -1.595 107.107 108.800 -0.162 0.000 2.655 123 G HA2 -0.055 3.907 3.960 0.004 0.000 0.680 123 G HA3 -0.055 3.907 3.960 0.004 0.000 0.680 123 G C -0.709 174.072 174.900 -0.199 0.000 1.302 123 G CA -0.362 44.598 45.100 -0.233 0.000 0.872 123 G HN 0.567 nan 8.290 nan 0.000 0.540 124 H N 1.281 120.310 119.070 -0.068 0.000 2.929 124 H HA 0.165 4.723 4.556 0.004 0.000 0.317 124 H C 2.003 177.272 175.328 -0.099 0.000 1.031 124 H CA 0.634 56.636 56.048 -0.078 0.000 1.466 124 H CB 0.853 30.574 29.762 -0.070 0.000 1.482 124 H HN 0.701 nan 8.280 nan 0.000 0.561 125 R N 2.141 122.646 120.500 0.007 0.000 2.235 125 R HA -0.097 4.246 4.340 0.004 0.000 0.213 125 R C 0.250 176.494 176.300 -0.093 0.000 1.059 125 R CA 1.244 57.296 56.100 -0.081 0.000 0.997 125 R CB -0.064 30.142 30.300 -0.156 0.000 0.884 125 R HN 0.453 nan 8.270 nan 0.000 0.462 126 D N 0.760 121.120 120.400 -0.068 0.000 2.371 126 D HA -0.143 4.500 4.640 0.004 0.000 0.221 126 D C 0.898 177.164 176.300 -0.056 0.000 0.986 126 D CA 0.651 54.606 54.000 -0.076 0.000 0.899 126 D CB -0.006 40.741 40.800 -0.089 0.000 0.902 126 D HN 0.432 nan 8.370 nan 0.000 0.530 127 Q N -0.442 119.339 119.800 -0.031 0.000 2.179 127 Q HA 0.366 4.708 4.340 0.004 0.000 0.213 127 Q C -0.154 175.806 176.000 -0.067 0.000 0.833 127 Q CA -0.158 55.624 55.803 -0.035 0.000 0.990 127 Q CB 1.225 29.965 28.738 0.004 0.000 1.132 127 Q HN 0.295 nan 8.270 nan 0.000 0.493 128 I N 2.246 122.757 120.570 -0.098 0.000 2.359 128 I HA 0.308 4.480 4.170 0.004 0.000 0.284 128 I C -2.348 173.654 176.117 -0.191 0.000 1.018 128 I CA -2.383 58.841 61.300 -0.126 0.000 1.173 128 I CB 1.447 39.376 38.000 -0.118 0.000 1.326 128 I HN -0.179 nan 8.210 nan 0.000 0.462 129 P HA 0.187 nan 4.420 nan 0.000 0.268 129 P C -0.813 176.270 177.300 -0.362 0.000 1.208 129 P CA 0.157 63.092 63.100 -0.276 0.000 0.777 129 P CB 0.615 32.202 31.700 -0.187 0.000 0.875 130 L N 1.041 121.891 121.223 -0.622 0.000 2.279 130 L HA 0.926 5.269 4.340 0.004 0.000 0.262 130 L C 0.670 177.254 176.870 -0.478 0.000 1.019 130 L CA -0.664 53.794 54.840 -0.637 0.000 0.823 130 L CB 1.988 43.474 42.059 -0.955 0.000 1.358 130 L HN 0.636 nan 8.230 nan 0.000 0.432 131 G N -0.225 108.469 108.800 -0.177 0.000 2.361 131 G HA2 0.051 4.013 3.960 0.004 0.000 0.331 131 G HA3 0.051 4.013 3.960 0.004 0.000 0.331 131 G C -0.365 174.525 174.900 -0.018 0.000 1.324 131 G CA -0.266 44.849 45.100 0.026 0.000 0.984 131 G HN 0.474 nan 8.290 nan 0.000 0.586 132 I N 0.285 120.859 120.570 0.006 0.000 2.252 132 I HA 0.030 4.203 4.170 0.004 0.000 0.245 132 I C 2.167 178.269 176.117 -0.025 0.000 1.102 132 I CA 2.398 63.686 61.300 -0.021 0.000 1.385 132 I CB -0.269 37.726 38.000 -0.008 0.000 1.064 132 I HN 0.512 nan 8.210 nan 0.000 0.414 133 D N 0.007 120.396 120.400 -0.018 0.000 2.123 133 D HA -0.224 4.418 4.640 0.004 0.000 0.196 133 D C 2.171 178.446 176.300 -0.043 0.000 0.992 133 D CA 1.267 55.252 54.000 -0.025 0.000 0.833 133 D CB -0.253 40.534 40.800 -0.021 0.000 0.954 133 D HN 0.414 nan 8.370 nan 0.000 0.455 134 Q N -0.251 119.512 119.800 -0.062 0.000 2.230 134 Q HA 0.004 4.346 4.340 0.004 0.000 0.202 134 Q C 1.969 177.924 176.000 -0.074 0.000 0.963 134 Q CA 0.255 56.010 55.803 -0.081 0.000 0.866 134 Q CB -0.168 28.497 28.738 -0.121 0.000 0.931 134 Q HN 0.170 nan 8.270 nan 0.000 0.452 135 L N -0.100 121.084 121.223 -0.065 0.000 2.044 135 L HA -0.052 4.290 4.340 0.004 0.000 0.205 135 L C 1.788 178.624 176.870 -0.056 0.000 1.075 135 L CA 1.441 56.246 54.840 -0.059 0.000 0.747 135 L CB -0.502 41.527 42.059 -0.051 0.000 0.903 135 L HN 0.230 nan 8.230 nan 0.000 0.435 136 I N -0.975 119.568 120.570 -0.045 0.000 2.099 136 I HA -0.360 3.813 4.170 0.004 0.000 0.239 136 I C 2.463 178.560 176.117 -0.033 0.000 1.066 136 I CA 1.563 62.842 61.300 -0.035 0.000 1.324 136 I CB -0.352 37.634 38.000 -0.022 0.000 1.037 136 I HN 0.326 nan 8.210 nan 0.000 0.401 137 Q N 0.688 120.466 119.800 -0.036 0.000 2.291 137 Q HA -0.139 4.203 4.340 0.004 0.000 0.206 137 Q C 2.085 178.056 176.000 -0.048 0.000 0.976 137 Q CA 1.724 57.508 55.803 -0.032 0.000 0.875 137 Q CB -0.119 28.599 28.738 -0.035 0.000 0.927 137 Q HN 0.379 nan 8.270 nan 0.000 0.450 138 S N -1.291 114.368 115.700 -0.069 0.000 2.371 138 S HA -0.062 4.411 4.470 0.004 0.000 0.224 138 S C 1.803 176.335 174.600 -0.113 0.000 1.029 138 S CA 0.936 59.076 58.200 -0.100 0.000 0.978 138 S CB -0.206 62.926 63.200 -0.112 0.000 0.833 138 S HN 0.277 nan 8.310 nan 0.000 0.466 139 V N 2.074 121.934 119.914 -0.090 0.000 2.255 139 V HA -0.230 3.892 4.120 0.004 0.000 0.247 139 V C 2.541 178.588 176.094 -0.079 0.000 1.051 139 V CA 2.299 64.544 62.300 -0.092 0.000 1.018 139 V CB -1.529 30.252 31.823 -0.070 0.000 0.641 139 V HN 0.505 nan 8.190 nan 0.000 0.445 140 T N 0.585 115.126 114.554 -0.021 0.000 2.684 140 T HA -0.207 4.146 4.350 0.004 0.000 0.267 140 T C 2.041 176.780 174.700 0.064 0.000 1.036 140 T CA 1.785 63.922 62.100 0.061 0.000 1.148 140 T CB -0.554 68.372 68.868 0.096 0.000 0.863 140 T HN 0.585 nan 8.240 nan 0.000 0.436 141 A N 0.755 123.577 122.820 0.003 0.000 1.972 141 A HA 0.071 4.394 4.320 0.004 0.000 0.219 141 A C 2.234 179.791 177.584 -0.045 0.000 1.169 141 A CA 1.132 53.166 52.037 -0.005 0.000 0.635 141 A CB -0.653 18.321 19.000 -0.044 0.000 0.810 141 A HN 0.500 nan 8.150 nan 0.000 0.446 142 L N -1.876 119.276 121.223 -0.117 0.000 2.354 142 L HA 0.051 4.393 4.340 0.004 0.000 0.212 142 L C 2.513 179.324 176.870 -0.098 0.000 1.091 142 L CA 0.615 55.361 54.840 -0.157 0.000 0.828 142 L CB -0.238 41.599 42.059 -0.369 0.000 0.973 142 L HN 0.283 nan 8.230 nan 0.000 0.461 143 R N 1.072 121.446 120.500 -0.210 0.000 2.105 143 R HA -0.105 4.238 4.340 0.004 0.000 0.239 143 R C -0.000 175.926 176.300 -0.623 0.000 1.135 143 R CA 1.376 57.186 56.100 -0.483 0.000 0.967 143 R CB -0.423 29.418 30.300 -0.765 0.000 0.861 143 R HN 0.084 nan 8.270 nan 0.000 0.442 144 F N 1.210 121.170 119.950 0.016 0.000 2.427 144 F HA 0.423 4.952 4.527 0.004 0.000 0.346 144 F C -1.656 174.158 175.800 0.023 0.000 1.120 144 F CA -2.754 55.257 58.000 0.020 0.000 1.033 144 F CB 1.245 40.249 39.000 0.007 0.000 1.126 144 F HN -0.008 nan 8.300 nan 0.000 0.462 145 P HA 0.312 nan 4.420 nan 0.000 0.272 145 P C 0.668 178.041 177.300 0.122 0.000 1.230 145 P CA 0.183 63.371 63.100 0.147 0.000 0.788 145 P CB 0.900 32.693 31.700 0.155 0.000 0.949 146 G N -0.177 108.676 108.800 0.089 0.000 2.213 146 G HA2 -0.136 3.827 3.960 0.004 0.000 0.226 146 G HA3 -0.136 3.827 3.960 0.004 0.000 0.226 146 G C 0.638 175.568 174.900 0.050 0.000 0.992 146 G CA -0.157 44.983 45.100 0.066 0.000 0.632 146 G HN 0.902 nan 8.290 nan 0.000 0.511 147 G N -0.144 108.682 108.800 0.043 0.000 2.690 147 G HA2 0.398 4.360 3.960 0.004 0.000 0.239 147 G HA3 0.398 4.360 3.960 0.004 0.000 0.239 147 G C 0.305 175.223 174.900 0.031 0.000 1.233 147 G CA 0.605 45.721 45.100 0.027 0.000 0.847 147 G HN 0.646 nan 8.290 nan 0.000 0.588 148 Q N -1.318 118.499 119.800 0.028 0.000 2.428 148 Q HA 0.079 4.421 4.340 0.004 0.000 0.276 148 Q C 2.125 178.164 176.000 0.064 0.000 1.059 148 Q CA 0.818 56.647 55.803 0.043 0.000 0.923 148 Q CB 0.559 29.315 28.738 0.029 0.000 1.283 148 Q HN 0.746 nan 8.270 nan 0.000 0.447 149 T N -0.949 113.672 114.554 0.110 0.000 2.821 149 T HA -0.181 4.171 4.350 0.004 0.000 0.267 149 T C 1.561 176.345 174.700 0.141 0.000 1.046 149 T CA 1.309 63.514 62.100 0.175 0.000 1.139 149 T CB -0.086 68.933 68.868 0.251 0.000 0.871 149 T HN 0.670 nan 8.240 nan 0.000 0.454 150 K N 1.040 121.508 120.400 0.114 0.000 2.089 150 K HA -0.192 4.130 4.320 0.004 0.000 0.210 150 K C 2.217 178.801 176.600 -0.027 0.000 1.048 150 K CA 1.957 58.267 56.287 0.038 0.000 0.926 150 K CB -0.632 31.881 32.500 0.022 0.000 0.714 150 K HN 0.359 nan 8.250 nan 0.000 0.448 151 T N 0.818 115.363 114.554 -0.015 0.000 2.857 151 T HA -0.083 4.269 4.350 0.004 0.000 0.266 151 T C 1.722 176.378 174.700 -0.073 0.000 1.048 151 T CA 1.160 63.234 62.100 -0.044 0.000 1.139 151 T CB -0.036 68.816 68.868 -0.028 0.000 0.874 151 T HN 0.383 nan 8.240 nan 0.000 0.455 152 Q N 0.574 120.349 119.800 -0.042 0.000 2.046 152 Q HA 0.011 4.353 4.340 0.004 0.000 0.200 152 Q C 2.767 178.709 176.000 -0.095 0.000 0.975 152 Q CA 1.376 57.153 55.803 -0.043 0.000 0.836 152 Q CB -0.292 28.510 28.738 0.108 0.000 0.896 152 Q HN 0.522 nan 8.270 nan 0.000 0.428 153 A N 1.487 124.171 122.820 -0.227 0.000 1.908 153 A HA -0.256 4.066 4.320 0.004 0.000 0.218 153 A C 2.044 179.450 177.584 -0.298 0.000 1.181 153 A CA 1.810 53.505 52.037 -0.571 0.000 0.627 153 A CB -0.577 17.948 19.000 -0.792 0.000 0.818 153 A HN 0.284 nan 8.150 nan 0.000 0.445 154 R N -0.441 119.943 120.500 -0.193 0.000 2.075 154 R HA -0.071 4.271 4.340 0.004 0.000 0.232 154 R C 2.210 178.429 176.300 -0.134 0.000 1.126 154 R CA 1.724 57.738 56.100 -0.142 0.000 0.963 154 R CB -0.359 29.874 30.300 -0.111 0.000 0.858 154 R HN 0.431 nan 8.270 nan 0.000 0.435 155 S N 0.749 116.362 115.700 -0.145 0.000 2.382 155 S HA -0.108 4.364 4.470 0.004 0.000 0.228 155 S C 1.853 176.357 174.600 -0.160 0.000 1.027 155 S CA 1.381 59.487 58.200 -0.157 0.000 0.991 155 S CB -0.167 62.914 63.200 -0.198 0.000 0.823 155 S HN 0.304 nan 8.310 nan 0.000 0.469 156 I N 1.135 121.606 120.570 -0.164 0.000 2.252 156 I HA -0.145 4.028 4.170 0.004 0.000 0.245 156 I C 2.159 178.233 176.117 -0.071 0.000 1.102 156 I CA 0.871 62.099 61.300 -0.120 0.000 1.385 156 I CB -0.249 37.712 38.000 -0.064 0.000 1.064 156 I HN 0.235 nan 8.210 nan 0.000 0.414 157 L N 0.357 121.536 121.223 -0.074 0.000 2.043 157 L HA -0.277 4.065 4.340 0.004 0.000 0.212 157 L C 2.515 179.377 176.870 -0.014 0.000 1.075 157 L CA 1.754 56.588 54.840 -0.011 0.000 0.752 157 L CB -0.347 41.698 42.059 -0.024 0.000 0.891 157 L HN 0.250 nan 8.230 nan 0.000 0.432 158 I N -0.656 119.879 120.570 -0.059 0.000 2.226 158 I HA -0.341 3.831 4.170 0.004 0.000 0.245 158 I C 2.401 178.505 176.117 -0.020 0.000 1.100 158 I CA 1.189 62.451 61.300 -0.064 0.000 1.374 158 I CB -0.213 37.730 38.000 -0.094 0.000 1.057 158 I HN 0.208 nan 8.210 nan 0.000 0.413 159 L N 0.312 121.521 121.223 -0.024 0.000 1.989 159 L HA -0.249 4.093 4.340 0.004 0.000 0.211 159 L C 2.591 179.493 176.870 0.053 0.000 1.071 159 L CA 1.695 56.543 54.840 0.014 0.000 0.749 159 L CB -0.611 41.437 42.059 -0.020 0.000 0.890 159 L HN 0.207 nan 8.230 nan 0.000 0.431 160 I N -0.469 120.123 120.570 0.035 0.000 2.194 160 I HA -0.366 3.806 4.170 0.004 0.000 0.246 160 I C 2.676 178.849 176.117 0.092 0.000 1.093 160 I CA 1.559 62.886 61.300 0.045 0.000 1.355 160 I CB -0.296 37.712 38.000 0.012 0.000 1.046 160 I HN 0.399 nan 8.210 nan 0.000 0.413 161 Q N -0.217 119.647 119.800 0.108 0.000 2.187 161 Q HA -0.058 4.284 4.340 0.004 0.000 0.199 161 Q C 2.146 178.242 176.000 0.160 0.000 0.957 161 Q CA 1.133 57.013 55.803 0.129 0.000 0.857 161 Q CB 0.013 28.799 28.738 0.079 0.000 0.929 161 Q HN 0.560 nan 8.270 nan 0.000 0.453 162 M N -0.606 119.088 119.600 0.157 0.000 2.541 162 M HA 0.096 4.578 4.480 0.004 0.000 0.252 162 M C 1.360 177.880 176.300 0.366 0.000 1.125 162 M CA 0.738 56.196 55.300 0.262 0.000 1.091 162 M CB 0.392 33.105 32.600 0.188 0.000 1.420 162 M HN 0.165 nan 8.290 nan 0.000 0.486 163 I N -1.443 119.274 120.570 0.246 0.000 4.049 163 I HA 0.005 4.178 4.170 0.004 0.000 0.237 163 I C 2.224 178.393 176.117 0.087 0.000 1.076 163 I CA 0.211 61.643 61.300 0.220 0.000 1.610 163 I CB -0.409 37.732 38.000 0.236 0.000 1.544 163 I HN -0.003 nan 8.210 nan 0.000 0.458 164 S N 1.029 116.755 115.700 0.044 0.000 2.369 164 S HA -0.203 4.269 4.470 0.004 0.000 0.225 164 S C 1.810 176.362 174.600 -0.078 0.000 1.043 164 S CA 1.629 59.804 58.200 -0.042 0.000 1.074 164 S CB -0.382 62.792 63.200 -0.043 0.000 0.962 164 S HN 0.364 nan 8.310 nan 0.000 0.433 165 E N 1.341 121.552 120.200 0.018 0.000 2.110 165 E HA -0.063 4.290 4.350 0.004 0.000 0.193 165 E C 2.307 178.989 176.600 0.136 0.000 0.988 165 E CA 1.045 57.495 56.400 0.083 0.000 0.804 165 E CB -0.484 29.324 29.700 0.180 0.000 0.745 165 E HN 0.527 nan 8.360 nan 0.000 0.458 166 A N 1.339 124.252 122.820 0.155 0.000 2.015 166 A HA -0.006 4.316 4.320 0.004 0.000 0.219 166 A C 2.360 179.973 177.584 0.049 0.000 1.163 166 A CA 1.664 53.812 52.037 0.185 0.000 0.646 166 A CB -0.316 18.849 19.000 0.274 0.000 0.806 166 A HN 0.256 nan 8.150 nan 0.000 0.448 167 A N -0.164 122.626 122.820 -0.050 0.000 1.930 167 A HA -0.033 4.289 4.320 0.004 0.000 0.215 167 A C 2.207 179.689 177.584 -0.170 0.000 1.176 167 A CA 1.121 53.079 52.037 -0.132 0.000 0.632 167 A CB -0.305 18.599 19.000 -0.159 0.000 0.819 167 A HN 0.534 nan 8.150 nan 0.000 0.445 168 R N -2.126 118.205 120.500 -0.282 0.000 2.119 168 R HA 0.106 4.448 4.340 0.004 0.000 0.222 168 R C -0.712 175.254 176.300 -0.557 0.000 1.088 168 R CA 0.594 56.371 56.100 -0.538 0.000 0.984 168 R CB -0.020 29.618 30.300 -1.103 0.000 0.884 168 R HN 0.440 nan 8.270 nan 0.000 0.447 169 F N -0.164 119.801 119.950 0.025 0.000 2.536 169 F HA 0.286 4.816 4.527 0.004 0.000 0.322 169 F C 0.612 176.488 175.800 0.127 0.000 1.144 169 F CA -1.162 56.886 58.000 0.079 0.000 0.924 169 F CB 1.642 40.673 39.000 0.051 0.000 1.181 169 F HN -0.195 nan 8.300 nan 0.000 0.438 170 N N 3.244 122.135 118.700 0.318 0.000 2.120 170 N HA -0.130 4.612 4.740 0.004 0.000 0.188 170 N C -1.208 174.490 175.510 0.313 0.000 1.024 170 N CA 1.231 54.475 53.050 0.324 0.000 0.852 170 N CB -0.500 38.104 38.487 0.196 0.000 1.003 170 N HN 0.390 nan 8.380 nan 0.000 0.424 171 P HA -0.118 nan 4.420 nan 0.000 0.218 171 P C 0.954 178.418 177.300 0.272 0.000 1.148 171 P CA 1.035 64.256 63.100 0.201 0.000 0.822 171 P CB 0.079 31.908 31.700 0.216 0.000 0.784 172 I N -1.542 119.202 120.570 0.290 0.000 2.333 172 I HA -0.157 4.016 4.170 0.004 0.000 0.246 172 I C 2.218 178.562 176.117 0.378 0.000 1.106 172 I CA 0.696 62.176 61.300 0.300 0.000 1.411 172 I CB -0.552 37.616 38.000 0.281 0.000 1.082 172 I HN -0.092 nan 8.210 nan 0.000 0.420 173 L N 0.155 121.629 121.223 0.417 0.000 2.046 173 L HA -0.162 4.181 4.340 0.004 0.000 0.208 173 L C 2.067 179.268 176.870 0.552 0.000 1.077 173 L CA 1.931 57.051 54.840 0.466 0.000 0.747 173 L CB -0.678 41.592 42.059 0.352 0.000 0.896 173 L HN 0.183 nan 8.230 nan 0.000 0.432 174 W N 0.112 121.577 121.300 0.275 0.000 2.418 174 W HA -0.024 4.639 4.660 0.005 0.000 0.292 174 W C 2.948 179.543 176.519 0.127 0.000 1.213 174 W CA 1.458 58.935 57.345 0.221 0.000 1.283 174 W CB -0.440 29.120 29.460 0.165 0.000 1.119 174 W HN 0.112 nan 8.180 nan 0.000 0.542 175 R N 0.659 121.348 120.500 0.314 0.000 2.073 175 R HA -0.111 4.231 4.340 0.004 0.000 0.234 175 R C 2.282 178.577 176.300 -0.008 0.000 1.134 175 R CA 2.136 58.283 56.100 0.078 0.000 0.952 175 R CB -0.876 29.425 30.300 0.003 0.000 0.850 175 R HN 0.025 nan 8.270 nan 0.000 0.433 176 A N 0.825 123.733 122.820 0.146 0.000 1.902 176 A HA -0.180 4.142 4.320 0.004 0.000 0.217 176 A C 2.207 179.805 177.584 0.025 0.000 1.181 176 A CA 1.504 53.626 52.037 0.142 0.000 0.623 176 A CB -0.685 18.430 19.000 0.192 0.000 0.818 176 A HN 0.357 nan 8.150 nan 0.000 0.443 177 R N -0.347 120.264 120.500 0.185 0.000 2.094 177 R HA -0.246 4.097 4.340 0.004 0.000 0.239 177 R C 2.486 178.795 176.300 0.014 0.000 1.137 177 R CA 2.215 58.417 56.100 0.170 0.000 0.943 177 R CB -0.536 29.898 30.300 0.223 0.000 0.850 177 R HN 0.774 nan 8.270 nan 0.000 0.433 178 Q N -0.589 119.186 119.800 -0.040 0.000 2.045 178 Q HA -0.239 4.103 4.340 0.004 0.000 0.206 178 Q C 1.915 177.774 176.000 -0.235 0.000 0.991 178 Q CA 2.104 57.801 55.803 -0.177 0.000 0.851 178 Q CB -0.294 28.283 28.738 -0.268 0.000 0.911 178 Q HN 0.459 nan 8.270 nan 0.000 0.418 179 Y N 0.331 120.560 120.300 -0.119 0.000 2.293 179 Y HA -0.140 4.412 4.550 0.004 0.000 0.291 179 Y C 2.145 178.034 175.900 -0.018 0.000 1.137 179 Y CA 1.084 59.146 58.100 -0.062 0.000 1.202 179 Y CB -0.074 38.357 38.460 -0.048 0.000 0.990 179 Y HN 0.154 nan 8.280 nan 0.000 0.537 180 I N -0.149 120.470 120.570 0.081 0.000 2.208 180 I HA -0.356 3.816 4.170 0.004 0.000 0.245 180 I C 2.025 178.149 176.117 0.011 0.000 1.097 180 I CA 1.175 62.484 61.300 0.015 0.000 1.363 180 I CB -0.365 37.586 38.000 -0.081 0.000 1.051 180 I HN 0.271 nan 8.210 nan 0.000 0.413 181 N N 0.643 119.335 118.700 -0.014 0.000 2.069 181 N HA -0.167 4.576 4.740 0.004 0.000 0.191 181 N C 1.969 177.464 175.510 -0.024 0.000 1.031 181 N CA 2.055 55.088 53.050 -0.028 0.000 0.852 181 N CB -0.391 38.061 38.487 -0.060 0.000 1.018 181 N HN 0.389 nan 8.380 nan 0.000 0.423 182 S N -1.021 114.658 115.700 -0.036 0.000 2.562 182 S HA 0.188 4.661 4.470 0.004 0.000 0.221 182 S C 1.533 176.153 174.600 0.034 0.000 0.975 182 S CA 0.749 58.938 58.200 -0.018 0.000 0.918 182 S CB 0.082 63.247 63.200 -0.058 0.000 0.772 182 S HN 0.471 nan 8.310 nan 0.000 0.531 183 G N 1.032 109.867 108.800 0.058 0.000 2.189 183 G HA2 -0.228 3.734 3.960 0.004 0.000 0.267 183 G HA3 -0.228 3.734 3.960 0.004 0.000 0.267 183 G C 0.351 175.322 174.900 0.118 0.000 0.975 183 G CA 0.201 45.344 45.100 0.072 0.000 0.644 183 G HN 1.311 nan 8.290 nan 0.000 0.537 184 A N -0.107 122.834 122.820 0.200 0.000 2.332 184 A HA 0.753 5.076 4.320 0.004 0.000 0.258 184 A C 0.779 178.524 177.584 0.268 0.000 1.087 184 A CA 0.936 53.130 52.037 0.262 0.000 0.802 184 A CB 0.587 19.813 19.000 0.377 0.000 1.042 184 A HN 0.997 nan 8.150 nan 0.000 0.489 185 S N -0.359 115.418 115.700 0.129 0.000 2.654 185 S HA 0.795 5.268 4.470 0.004 0.000 0.283 185 S C -0.610 173.945 174.600 -0.074 0.000 1.180 185 S CA -0.227 57.983 58.200 0.016 0.000 1.021 185 S CB 0.873 64.045 63.200 -0.046 0.000 1.018 185 S HN 0.903 nan 8.310 nan 0.000 0.532 186 F N -0.808 118.883 119.950 -0.432 0.000 2.662 186 F HA 0.757 5.287 4.527 0.004 0.000 0.312 186 F C -1.957 173.669 175.800 -0.289 0.000 1.113 186 F CA -1.397 56.287 58.000 -0.527 0.000 0.951 186 F CB 0.690 38.996 39.000 -1.156 0.000 1.344 186 F HN 0.336 nan 8.300 nan 0.000 0.462 187 L N 2.528 123.683 121.223 -0.114 0.000 2.334 187 L HA 0.600 4.942 4.340 0.004 0.000 0.276 187 L C -2.395 174.478 176.870 0.005 0.000 1.014 187 L CA -2.114 52.628 54.840 -0.164 0.000 0.815 187 L CB 2.070 44.083 42.059 -0.077 0.000 1.268 187 L HN 0.448 nan 8.230 nan 0.000 0.428 188 P HA 0.062 nan 4.420 nan 0.000 0.267 188 P C -1.244 176.087 177.300 0.051 0.000 1.205 188 P CA -0.343 62.798 63.100 0.068 0.000 0.765 188 P CB 0.301 31.985 31.700 -0.028 0.000 0.828 189 D N 1.461 121.919 120.400 0.096 0.000 2.433 189 D HA -0.002 4.641 4.640 0.004 0.000 0.255 189 D C 1.229 177.554 176.300 0.042 0.000 1.226 189 D CA -0.617 53.424 54.000 0.068 0.000 1.015 189 D CB -0.140 40.720 40.800 0.101 0.000 1.091 189 D HN 0.026 nan 8.370 nan 0.000 0.527 190 V N -0.472 119.467 119.914 0.042 0.000 2.324 190 V HA -0.292 3.830 4.120 0.004 0.000 0.250 190 V C 2.149 178.274 176.094 0.051 0.000 1.060 190 V CA 2.092 64.409 62.300 0.028 0.000 1.042 190 V CB -1.111 30.732 31.823 0.033 0.000 0.650 190 V HN 0.622 nan 8.190 nan 0.000 0.450 191 Y N -0.026 120.256 120.300 -0.029 0.000 2.114 191 Y HA -0.316 4.236 4.550 0.003 0.000 0.284 191 Y C 2.638 178.497 175.900 -0.069 0.000 1.143 191 Y CA 2.409 60.484 58.100 -0.042 0.000 1.135 191 Y CB -0.124 38.319 38.460 -0.028 0.000 0.980 191 Y HN 0.216 nan 8.280 nan 0.000 0.499 192 M N -0.035 119.490 119.600 -0.124 0.000 2.080 192 M HA -0.264 4.219 4.480 0.004 0.000 0.260 192 M C 1.907 178.073 176.300 -0.223 0.000 1.068 192 M CA 2.003 57.181 55.300 -0.204 0.000 1.109 192 M CB -0.376 32.226 32.600 0.003 0.000 1.342 192 M HN 0.438 nan 8.290 nan 0.000 0.405 193 L N -0.244 120.892 121.223 -0.145 0.000 2.046 193 L HA -0.217 4.125 4.340 0.004 0.000 0.208 193 L C 2.252 179.025 176.870 -0.162 0.000 1.077 193 L CA 1.591 56.334 54.840 -0.161 0.000 0.747 193 L CB -0.685 41.295 42.059 -0.131 0.000 0.896 193 L HN 0.417 nan 8.230 nan 0.000 0.432 194 E N -0.250 119.856 120.200 -0.156 0.000 2.216 194 E HA -0.115 4.238 4.350 0.004 0.000 0.192 194 E C 2.369 178.844 176.600 -0.208 0.000 0.988 194 E CA 0.392 56.718 56.400 -0.124 0.000 0.834 194 E CB 0.093 29.757 29.700 -0.061 0.000 0.772 194 E HN 0.421 nan 8.360 nan 0.000 0.479 195 L N 1.031 121.984 121.223 -0.450 0.000 1.989 195 L HA -0.260 4.082 4.340 0.004 0.000 0.211 195 L C 2.277 178.892 176.870 -0.424 0.000 1.071 195 L CA 1.544 55.957 54.840 -0.712 0.000 0.749 195 L CB -0.425 40.872 42.059 -1.271 0.000 0.890 195 L HN 0.163 nan 8.230 nan 0.000 0.431 196 E N -0.481 119.586 120.200 -0.221 0.000 2.070 196 E HA -0.232 4.121 4.350 0.004 0.000 0.197 196 E C 1.816 178.590 176.600 0.290 0.000 1.004 196 E CA 1.969 58.449 56.400 0.133 0.000 0.805 196 E CB -0.182 29.590 29.700 0.121 0.000 0.744 196 E HN 0.583 nan 8.360 nan 0.000 0.451 197 T N -1.797 112.860 114.554 0.171 0.000 3.129 197 T HA 0.060 4.412 4.350 0.004 0.000 0.251 197 T C 1.505 176.329 174.700 0.207 0.000 1.117 197 T CA 0.531 62.768 62.100 0.227 0.000 1.034 197 T CB 0.191 69.144 68.868 0.142 0.000 0.968 197 T HN 0.089 nan 8.240 nan 0.000 0.526 198 S N -1.417 114.406 115.700 0.205 0.000 2.539 198 S HA 0.124 4.596 4.470 0.004 0.000 0.221 198 S C 1.266 176.059 174.600 0.322 0.000 0.987 198 S CA -0.703 57.613 58.200 0.193 0.000 0.929 198 S CB -0.648 62.622 63.200 0.116 0.000 0.832 198 S HN 0.606 nan 8.310 nan 0.000 0.492 199 W N 3.144 124.610 121.300 0.276 0.000 2.325 199 W HA 0.022 4.684 4.660 0.004 0.000 0.299 199 W C 2.020 178.608 176.519 0.114 0.000 1.215 199 W CA 1.614 59.143 57.345 0.308 0.000 1.244 199 W CB -0.800 28.846 29.460 0.310 0.000 1.140 199 W HN 0.356 nan 8.180 nan 0.000 0.523 200 G N -0.587 108.233 108.800 0.034 0.000 2.394 200 G HA2 -0.247 3.715 3.960 0.004 0.000 0.214 200 G HA3 -0.247 3.715 3.960 0.004 0.000 0.214 200 G C 1.338 176.110 174.900 -0.213 0.000 1.176 200 G CA 0.929 45.905 45.100 -0.206 0.000 0.786 200 G HN 0.396 nan 8.290 nan 0.000 0.533 201 Q N -0.110 119.635 119.800 -0.091 0.000 2.084 201 Q HA -0.126 4.216 4.340 0.004 0.000 0.202 201 Q C 2.747 178.626 176.000 -0.201 0.000 0.978 201 Q CA 1.441 57.168 55.803 -0.127 0.000 0.844 201 Q CB -0.150 28.563 28.738 -0.040 0.000 0.898 201 Q HN 0.559 nan 8.270 nan 0.000 0.426 202 Q N -0.315 119.420 119.800 -0.109 0.000 2.084 202 Q HA -0.117 4.225 4.340 0.004 0.000 0.202 202 Q C 2.226 178.065 176.000 -0.267 0.000 0.978 202 Q CA 1.411 57.149 55.803 -0.109 0.000 0.844 202 Q CB 0.040 28.859 28.738 0.136 0.000 0.898 202 Q HN 0.245 nan 8.270 nan 0.000 0.426 203 S N 0.147 115.627 115.700 -0.367 0.000 2.402 203 S HA -0.107 4.365 4.470 0.004 0.000 0.229 203 S C 1.998 176.333 174.600 -0.442 0.000 1.021 203 S CA 1.466 59.402 58.200 -0.440 0.000 0.974 203 S CB -0.203 62.612 63.200 -0.642 0.000 0.800 203 S HN 0.403 nan 8.310 nan 0.000 0.484 204 T N 2.000 116.274 114.554 -0.466 0.000 2.770 204 T HA -0.029 4.323 4.350 0.004 0.000 0.263 204 T C 1.957 176.266 174.700 -0.652 0.000 1.039 204 T CA 0.804 62.547 62.100 -0.594 0.000 1.142 204 T CB -0.218 68.344 68.868 -0.511 0.000 0.868 204 T HN 0.236 nan 8.240 nan 0.000 0.435 205 Q N 0.796 120.231 119.800 -0.610 0.000 2.096 205 Q HA -0.054 4.288 4.340 0.004 0.000 0.204 205 Q C 2.647 178.241 176.000 -0.676 0.000 0.982 205 Q CA 1.033 56.350 55.803 -0.810 0.000 0.850 205 Q CB -1.002 26.880 28.738 -1.427 0.000 0.901 205 Q HN 0.385 nan 8.270 nan 0.000 0.422 206 V N 1.214 120.830 119.914 -0.496 0.000 2.295 206 V HA -0.276 3.846 4.120 0.004 0.000 0.246 206 V C 2.321 178.359 176.094 -0.093 0.000 1.049 206 V CA 1.958 64.191 62.300 -0.112 0.000 1.024 206 V CB -0.545 31.253 31.823 -0.041 0.000 0.648 206 V HN 0.400 nan 8.190 nan 0.000 0.447 207 Q N -1.122 118.565 119.800 -0.189 0.000 2.172 207 Q HA -0.131 4.211 4.340 0.004 0.000 0.200 207 Q C 1.901 177.921 176.000 0.032 0.000 0.964 207 Q CA 1.359 57.084 55.803 -0.130 0.000 0.855 207 Q CB -0.112 28.485 28.738 -0.236 0.000 0.918 207 Q HN 0.769 nan 8.270 nan 0.000 0.444 208 H N -0.126 118.871 119.070 -0.123 0.000 2.539 208 H HA 0.111 4.669 4.556 0.004 0.000 0.269 208 H C 0.509 175.818 175.328 -0.032 0.000 0.980 208 H CA -0.451 55.549 56.048 -0.080 0.000 1.152 208 H CB 0.492 30.199 29.762 -0.092 0.000 1.407 208 H HN 0.128 nan 8.280 nan 0.000 0.564 209 S N 1.020 116.788 115.700 0.112 0.000 2.572 209 S HA 0.064 4.537 4.470 0.004 0.000 0.279 209 S C 0.411 175.074 174.600 0.105 0.000 1.341 209 S CA -0.567 57.724 58.200 0.152 0.000 1.043 209 S CB 1.441 64.794 63.200 0.256 0.000 0.887 209 S HN 0.072 nan 8.310 nan 0.000 0.516 210 T N 2.322 116.934 114.554 0.097 0.000 2.770 210 T HA 0.368 4.721 4.350 0.004 0.000 0.297 210 T C -0.719 174.013 174.700 0.054 0.000 0.997 210 T CA -0.311 61.824 62.100 0.058 0.000 0.949 210 T CB 0.283 69.177 68.868 0.044 0.000 0.941 210 T HN 0.697 nan 8.240 nan 0.000 0.457 211 D N 2.611 123.036 120.400 0.042 0.000 2.751 211 D HA -0.178 4.464 4.640 0.004 0.000 0.233 211 D C 1.318 177.641 176.300 0.038 0.000 1.149 211 D CA 2.021 56.040 54.000 0.032 0.000 0.682 211 D CB -1.367 39.446 40.800 0.021 0.000 1.068 211 D HN 1.132 nan 8.370 nan 0.000 0.429 212 G N -2.826 106.013 108.800 0.065 0.000 2.217 212 G HA2 -0.288 3.674 3.960 0.004 0.000 0.246 212 G HA3 -0.288 3.674 3.960 0.004 0.000 0.246 212 G C 0.357 175.301 174.900 0.074 0.000 0.990 212 G CA 0.083 45.223 45.100 0.068 0.000 0.627 212 G HN 0.685 nan 8.290 nan 0.000 0.522 213 V N 2.488 122.456 119.914 0.091 0.000 2.439 213 V HA 0.609 4.732 4.120 0.004 0.000 0.282 213 V C 0.356 176.601 176.094 0.251 0.000 1.039 213 V CA -0.920 61.431 62.300 0.085 0.000 0.913 213 V CB 1.119 32.975 31.823 0.055 0.000 0.983 213 V HN 0.156 nan 8.190 nan 0.000 0.460 214 F N 3.677 123.639 119.950 0.019 0.000 2.467 214 F HA 0.283 4.812 4.527 0.004 0.000 0.362 214 F C 1.410 177.226 175.800 0.027 0.000 1.090 214 F CA -0.969 57.044 58.000 0.023 0.000 1.202 214 F CB 0.163 39.175 39.000 0.020 0.000 1.113 214 F HN 0.525 nan 8.300 nan 0.000 0.541 215 N N 2.264 121.079 118.700 0.192 0.000 2.166 215 N HA -0.171 4.572 4.740 0.004 0.000 0.186 215 N C -0.467 175.106 175.510 0.105 0.000 1.019 215 N CA 1.176 54.297 53.050 0.118 0.000 0.856 215 N CB -0.122 38.415 38.487 0.083 0.000 0.993 215 N HN 0.487 nan 8.380 nan 0.000 0.426 216 N N 0.219 118.976 118.700 0.094 0.000 2.623 216 N HA 0.317 5.060 4.740 0.004 0.000 0.256 216 N C -2.853 172.730 175.510 0.122 0.000 1.045 216 N CA -1.216 51.883 53.050 0.081 0.000 0.863 216 N CB 2.013 40.523 38.487 0.039 0.000 1.182 216 N HN -0.010 nan 8.380 nan 0.000 0.523 217 P HA 0.069 nan 4.420 nan 0.000 0.268 217 P C -0.514 176.886 177.300 0.167 0.000 1.208 217 P CA 0.149 63.387 63.100 0.230 0.000 0.777 217 P CB 0.881 32.666 31.700 0.142 0.000 0.875 218 I N 1.087 121.776 120.570 0.199 0.000 2.382 218 I HA 0.442 4.614 4.170 0.004 0.000 0.286 218 I C 0.147 176.336 176.117 0.119 0.000 1.002 218 I CA -0.808 60.576 61.300 0.140 0.000 1.135 218 I CB 1.554 39.651 38.000 0.162 0.000 1.288 218 I HN 0.265 nan 8.210 nan 0.000 0.448 219 A N 8.204 131.076 122.820 0.086 0.000 2.289 219 A HA 0.794 5.116 4.320 0.004 0.000 0.298 219 A C -0.581 177.048 177.584 0.074 0.000 1.208 219 A CA -0.325 51.755 52.037 0.072 0.000 0.845 219 A CB 0.318 19.350 19.000 0.053 0.000 1.125 219 A HN 0.705 nan 8.150 nan 0.000 0.517 220 L N 2.369 123.643 121.223 0.086 0.000 2.341 220 L HA 0.640 4.982 4.340 0.004 0.000 0.278 220 L C 0.698 177.622 176.870 0.090 0.000 1.005 220 L CA -0.741 54.156 54.840 0.095 0.000 0.818 220 L CB 1.788 43.932 42.059 0.143 0.000 1.259 220 L HN 0.773 nan 8.230 nan 0.000 0.418 221 A N 3.594 126.457 122.820 0.071 0.000 2.498 221 A HA 0.560 4.882 4.320 0.004 0.000 0.239 221 A C -0.470 177.163 177.584 0.081 0.000 1.068 221 A CA 0.332 52.403 52.037 0.057 0.000 0.766 221 A CB 0.024 19.046 19.000 0.036 0.000 1.003 221 A HN 0.568 nan 8.150 nan 0.000 0.497 222 I N 0.778 121.371 120.570 0.038 0.000 2.647 222 I HA 0.589 4.761 4.170 0.004 0.000 0.295 222 I C 0.796 176.913 176.117 -0.001 0.000 1.078 222 I CA 1.034 62.340 61.300 0.011 0.000 1.048 222 I CB 1.725 39.682 38.000 -0.072 0.000 1.239 222 I HN 1.348 nan 8.210 nan 0.000 0.421 223 A N 5.601 128.423 122.820 0.003 0.000 5.481 223 A HA -0.195 4.128 4.320 0.004 0.000 0.318 223 A C -2.105 175.479 177.584 -0.000 0.000 1.837 223 A CA 0.840 52.875 52.037 -0.003 0.000 0.717 223 A CB -2.990 15.996 19.000 -0.022 0.000 1.349 223 A HN 0.553 nan 8.150 nan 0.000 0.388 224 P HA 0.486 nan 4.420 nan 0.000 0.291 224 P C 0.396 177.694 177.300 -0.005 0.000 1.378 224 P CA 0.804 63.901 63.100 -0.004 0.000 0.853 224 P CB 0.449 32.146 31.700 -0.005 0.000 1.002 225 G N 2.816 111.614 108.800 -0.002 0.000 2.439 225 G HA2 -0.154 3.808 3.960 0.004 0.000 0.305 225 G HA3 -0.154 3.808 3.960 0.004 0.000 0.305 225 G C 0.195 175.093 174.900 -0.002 0.000 0.966 225 G CA 0.606 45.705 45.100 -0.001 0.000 0.890 225 G HN 0.652 nan 8.290 nan 0.000 0.513 226 V N -2.199 117.712 119.914 -0.004 0.000 3.019 226 V HA 0.915 5.037 4.120 0.004 0.000 0.317 226 V C 0.433 176.526 176.094 -0.001 0.000 1.094 226 V CA -1.229 61.068 62.300 -0.006 0.000 1.000 226 V CB 2.281 34.095 31.823 -0.015 0.000 1.060 226 V HN 0.813 nan 8.190 nan 0.000 0.443 227 I N -0.285 120.285 120.570 0.000 0.000 2.934 227 I HA 0.866 5.038 4.170 0.004 0.000 0.306 227 I C -1.234 174.888 176.117 0.008 0.000 1.110 227 I CA -1.113 60.194 61.300 0.013 0.000 1.019 227 I CB 2.174 40.186 38.000 0.020 0.000 1.227 227 I HN 0.507 nan 8.210 nan 0.000 0.434 228 V N 2.437 122.365 119.914 0.025 0.000 2.604 228 V HA 0.528 4.650 4.120 0.004 0.000 0.305 228 V C -0.214 175.908 176.094 0.046 0.000 1.043 228 V CA -0.066 62.247 62.300 0.021 0.000 0.888 228 V CB 2.437 34.262 31.823 0.003 0.000 0.995 228 V HN 0.955 nan 8.190 nan 0.000 0.429 229 T N 7.047 121.621 114.554 0.033 0.000 2.771 229 T HA 0.524 4.877 4.350 0.004 0.000 0.281 229 T C -0.717 174.006 174.700 0.039 0.000 0.982 229 T CA -0.430 61.697 62.100 0.045 0.000 0.978 229 T CB 1.046 69.931 68.868 0.028 0.000 0.930 229 T HN 0.215 nan 8.240 nan 0.000 0.447 230 L N 4.429 125.704 121.223 0.086 0.000 2.255 230 L HA 0.393 4.736 4.340 0.004 0.000 0.289 230 L C 1.580 178.434 176.870 -0.027 0.000 1.046 230 L CA 0.152 55.027 54.840 0.059 0.000 0.816 230 L CB 0.595 42.807 42.059 0.255 0.000 1.197 230 L HN 0.954 nan 8.230 nan 0.000 0.427 231 T N -0.992 113.381 114.554 -0.302 0.000 2.975 231 T HA 0.259 4.611 4.350 0.004 0.000 0.257 231 T C 0.611 174.915 174.700 -0.660 0.000 1.003 231 T CA -0.221 61.704 62.100 -0.292 0.000 0.932 231 T CB 0.321 69.109 68.868 -0.132 0.000 1.087 231 T HN 0.398 nan 8.240 nan 0.000 0.512 232 N N 0.188 118.255 118.700 -1.056 0.000 2.591 232 N HA 0.245 4.987 4.740 0.004 0.000 0.263 232 N C 0.447 175.452 175.510 -0.842 0.000 1.308 232 N CA -0.299 52.259 53.050 -0.820 0.000 0.837 232 N CB 2.233 40.521 38.487 -0.330 0.000 1.548 232 N HN 0.129 nan 8.380 nan 0.000 0.493 233 I N 1.711 122.083 120.570 -0.329 0.000 2.394 233 I HA -0.008 4.164 4.170 0.004 0.000 0.251 233 I C 1.983 178.075 176.117 -0.040 0.000 1.136 233 I CA 1.255 62.543 61.300 -0.021 0.000 1.425 233 I CB -0.054 38.051 38.000 0.175 0.000 1.079 233 I HN 0.521 nan 8.210 nan 0.000 0.425 234 R N 0.965 121.419 120.500 -0.077 0.000 2.170 234 R HA -0.183 4.159 4.340 0.004 0.000 0.242 234 R C 1.568 177.837 176.300 -0.052 0.000 1.145 234 R CA 1.762 57.832 56.100 -0.050 0.000 0.984 234 R CB -0.526 29.741 30.300 -0.056 0.000 0.869 234 R HN 0.539 nan 8.270 nan 0.000 0.455 235 D N -0.791 119.544 120.400 -0.109 0.000 2.269 235 D HA -0.094 4.548 4.640 0.004 0.000 0.208 235 D C 1.550 177.868 176.300 0.031 0.000 0.963 235 D CA 1.258 55.220 54.000 -0.063 0.000 0.864 235 D CB 0.323 41.050 40.800 -0.122 0.000 0.936 235 D HN 0.287 nan 8.370 nan 0.000 0.505 236 V N -1.843 118.115 119.914 0.074 0.000 3.477 236 V HA 0.201 4.323 4.120 0.004 0.000 0.297 236 V C 1.884 178.062 176.094 0.140 0.000 1.433 236 V CA -0.299 62.098 62.300 0.161 0.000 1.052 236 V CB 0.011 31.992 31.823 0.264 0.000 0.895 236 V HN -0.124 nan 8.190 nan 0.000 0.438 237 I N 2.600 123.227 120.570 0.094 0.000 2.264 237 I HA -0.094 4.078 4.170 0.004 0.000 0.248 237 I C 2.281 178.451 176.117 0.089 0.000 1.111 237 I CA 2.260 63.613 61.300 0.088 0.000 1.382 237 I CB -0.267 37.768 38.000 0.058 0.000 1.060 237 I HN 0.340 nan 8.210 nan 0.000 0.418 238 A N -1.797 121.066 122.820 0.073 0.000 2.238 238 A HA 0.090 4.412 4.320 0.004 0.000 0.210 238 A C 2.253 179.880 177.584 0.072 0.000 1.179 238 A CA 1.004 53.074 52.037 0.055 0.000 0.827 238 A CB -0.424 18.581 19.000 0.008 0.000 0.856 238 A HN 0.467 nan 8.150 nan 0.000 0.488 239 S N -1.168 114.606 115.700 0.125 0.000 2.691 239 S HA 0.183 4.655 4.470 0.004 0.000 0.241 239 S C 0.450 175.215 174.600 0.274 0.000 1.077 239 S CA -0.066 58.248 58.200 0.190 0.000 0.900 239 S CB -0.354 62.979 63.200 0.222 0.000 0.805 239 S HN 0.408 nan 8.310 nan 0.000 0.529 240 L N 3.032 124.404 121.223 0.248 0.000 2.407 240 L HA 0.611 4.953 4.340 0.004 0.000 0.282 240 L C 0.905 177.819 176.870 0.073 0.000 1.110 240 L CA 0.258 55.194 54.840 0.159 0.000 0.863 240 L CB 0.595 42.769 42.059 0.192 0.000 1.207 240 L HN 0.295 nan 8.230 nan 0.000 0.454 241 A N 5.950 128.773 122.820 0.006 0.000 2.021 241 A HA 0.280 4.602 4.320 0.004 0.000 0.216 241 A C 0.773 178.358 177.584 0.001 0.000 1.163 241 A CA 0.817 52.865 52.037 0.019 0.000 0.676 241 A CB -0.116 18.886 19.000 0.003 0.000 0.818 241 A HN 0.690 nan 8.150 nan 0.000 0.453 242 I N -1.150 119.422 120.570 0.004 0.000 2.771 242 I HA 0.402 4.574 4.170 0.004 0.000 0.291 242 I C -1.773 174.441 176.117 0.161 0.000 1.527 242 I CA -0.805 60.512 61.300 0.029 0.000 1.024 242 I CB 1.687 39.686 38.000 -0.002 0.000 1.388 242 I HN 0.155 nan 8.210 nan 0.000 0.447 243 M N 6.704 126.326 119.600 0.037 0.000 2.528 243 M HA 0.421 4.904 4.480 0.004 0.000 0.321 243 M C -0.914 175.276 176.300 -0.184 0.000 1.153 243 M CA -1.044 54.174 55.300 -0.137 0.000 0.951 243 M CB 1.950 34.394 32.600 -0.261 0.000 1.705 243 M HN 0.438 nan 8.290 nan 0.000 0.451 244 L N 2.151 122.996 121.223 -0.629 0.000 2.525 244 L HA 0.101 4.444 4.340 0.004 0.000 0.278 244 L C -0.928 175.792 176.870 -0.249 0.000 1.218 244 L CA 0.671 55.229 54.840 -0.470 0.000 0.878 244 L CB -0.082 41.487 42.059 -0.816 0.000 1.127 244 L HN 0.512 nan 8.230 nan 0.000 0.492 245 F N 5.282 125.105 119.950 -0.212 0.000 2.471 245 F HA 0.277 4.806 4.527 0.003 0.000 0.365 245 F C 0.661 176.367 175.800 -0.157 0.000 1.095 245 F CA -0.017 57.885 58.000 -0.163 0.000 1.174 245 F CB 0.725 39.653 39.000 -0.121 0.000 1.105 245 F HN 0.343 nan 8.300 nan 0.000 0.535 246 V N 4.245 124.105 119.914 -0.091 0.000 3.307 246 V HA -0.015 4.108 4.120 0.004 0.000 0.244 246 V C 0.732 176.870 176.094 0.073 0.000 1.196 246 V CA 0.171 62.450 62.300 -0.034 0.000 1.132 246 V CB 0.101 31.796 31.823 -0.213 0.000 0.875 246 V HN 0.763 nan 8.190 nan 0.000 0.468 247 C N 2.484 121.764 119.300 -0.035 0.000 2.611 247 C HA 0.431 4.894 4.460 0.004 0.000 0.416 247 C C 1.410 176.574 174.990 0.290 0.000 1.366 247 C CA -0.364 58.716 59.018 0.104 0.000 1.761 247 C CB -0.643 27.086 27.740 -0.020 0.000 2.619 247 C HN 0.561 nan 8.230 nan 0.000 0.606 248 G N 2.941 111.837 108.800 0.160 0.000 2.349 248 G HA2 0.433 4.395 3.960 0.004 0.000 0.281 248 G HA3 0.433 4.395 3.960 0.004 0.000 0.281 248 G C -0.152 174.817 174.900 0.115 0.000 1.182 248 G CA -0.012 45.161 45.100 0.121 0.000 0.899 248 G HN 0.901 nan 8.290 nan 0.000 0.455 249 E N 0.000 120.278 120.200 0.130 0.000 2.725 249 E HA 0.000 4.352 4.350 0.004 0.000 0.291 249 E CA 0.000 56.452 56.400 0.087 0.000 0.976 249 E CB 0.000 29.751 29.700 0.086 0.000 0.812 249 E HN 0.000 nan 8.360 nan 0.000 0.440