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 1q1g_1_F DATA FIRST_RESID 3 DATA SEQUENCE NLLRHLKISK EQITPVVLVV GDPGRVDKIK VVCDSYVDLA YNREYKSVEC DATA SEQUENCE HYKGQKFLCV SHGVGSAGCA VCFEELCQNG AKVIIRAGSC GSLQPDLIKR DATA SEQUENCE GDICICNAAV REDRVSHLLI HGDFPAVGDF DVYDTLNKCA QELNVPVFNG DATA SEQUENCE ISVSSDMYYP NKIIPSRLED YSKANAAVVE MELATLMVIG TLRKVKTGGI DATA SEQUENCE LIVDGCPFKW DEGDFDNNLV PHQLENMIKI ALGACAKLAT KYA 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.503 175.510 -0.011 0.000 1.280 3 N CA 0.000 53.044 53.050 -0.009 0.000 0.885 3 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 4 L N 1.466 122.678 121.223 -0.017 0.000 2.334 4 L HA 0.601 4.941 4.340 0.001 0.000 0.276 4 L C -0.050 176.796 176.870 -0.041 0.000 1.014 4 L CA -1.128 53.700 54.840 -0.019 0.000 0.815 4 L CB 1.271 43.323 42.059 -0.011 0.000 1.268 4 L HN 0.323 nan 8.230 nan 0.000 0.428 5 L N 2.156 123.353 121.223 -0.044 0.000 2.514 5 L HA 0.095 4.436 4.340 0.001 0.000 0.280 5 L C 1.662 178.456 176.870 -0.127 0.000 1.223 5 L CA -0.013 54.782 54.840 -0.075 0.000 0.864 5 L CB 0.159 42.182 42.059 -0.061 0.000 1.118 5 L HN 0.688 nan 8.230 nan 0.000 0.494 6 R N 0.940 121.307 120.500 -0.222 0.000 2.115 6 R HA -0.191 4.149 4.340 0.001 0.000 0.239 6 R C 1.623 177.639 176.300 -0.474 0.000 1.133 6 R CA 1.799 57.646 56.100 -0.422 0.000 0.935 6 R CB -0.201 29.677 30.300 -0.704 0.000 0.853 6 R HN 0.658 nan 8.270 nan 0.000 0.433 7 H N -1.141 117.899 119.070 -0.051 0.000 2.750 7 H HA 0.152 4.708 4.556 0.001 0.000 0.263 7 H C 1.927 177.229 175.328 -0.042 0.000 0.964 7 H CA 0.313 56.338 56.048 -0.039 0.000 1.205 7 H CB 0.421 30.133 29.762 -0.084 0.000 1.454 7 H HN 0.149 nan 8.280 nan 0.000 0.503 8 L N 0.543 121.752 121.223 -0.023 0.000 2.341 8 L HA -0.012 4.328 4.340 0.001 0.000 0.214 8 L C 0.581 177.488 176.870 0.062 0.000 1.115 8 L CA 0.302 55.148 54.840 0.010 0.000 0.820 8 L CB 0.060 42.098 42.059 -0.035 0.000 0.944 8 L HN -0.014 nan 8.230 nan 0.000 0.452 9 K N 0.988 121.406 120.400 0.030 0.000 3.129 9 K HA -0.175 4.146 4.320 0.001 0.000 0.273 9 K C -0.237 176.382 176.600 0.032 0.000 1.123 9 K CA 0.953 57.260 56.287 0.034 0.000 0.800 9 K CB -2.369 30.170 32.500 0.066 0.000 1.238 9 K HN 0.566 nan 8.250 nan 0.000 0.492 10 I N -2.880 117.702 120.570 0.020 0.000 2.957 10 I HA 0.552 4.722 4.170 0.001 0.000 0.310 10 I C 0.723 176.844 176.117 0.007 0.000 1.063 10 I CA -1.037 60.276 61.300 0.021 0.000 1.033 10 I CB 2.272 40.288 38.000 0.027 0.000 1.230 10 I HN 0.050 nan 8.210 nan 0.000 0.447 11 S N 2.027 117.733 115.700 0.010 0.000 2.652 11 S HA 0.283 4.753 4.470 0.001 0.000 0.270 11 S C 0.782 175.385 174.600 0.004 0.000 1.243 11 S CA -0.550 57.653 58.200 0.004 0.000 0.999 11 S CB 1.817 65.021 63.200 0.007 0.000 0.973 11 S HN 0.900 nan 8.310 nan 0.000 0.544 12 K N 0.678 121.079 120.400 0.001 0.000 2.147 12 K HA -0.132 4.188 4.320 0.001 0.000 0.205 12 K C 1.611 178.216 176.600 0.008 0.000 1.049 12 K CA 1.582 57.871 56.287 0.002 0.000 0.936 12 K CB -0.213 32.288 32.500 0.000 0.000 0.722 12 K HN 0.752 nan 8.250 nan 0.000 0.446 13 E N 0.574 120.780 120.200 0.010 0.000 2.268 13 E HA -0.215 4.135 4.350 0.001 0.000 0.195 13 E C 1.429 178.040 176.600 0.018 0.000 0.995 13 E CA 1.106 57.514 56.400 0.015 0.000 0.836 13 E CB -0.197 29.512 29.700 0.015 0.000 0.763 13 E HN 0.561 nan 8.360 nan 0.000 0.491 14 Q N 0.291 120.101 119.800 0.017 0.000 2.425 14 Q HA 0.195 4.535 4.340 0.001 0.000 0.204 14 Q C 0.547 176.558 176.000 0.019 0.000 0.933 14 Q CA 0.005 55.821 55.803 0.021 0.000 0.939 14 Q CB 0.314 29.064 28.738 0.021 0.000 1.044 14 Q HN 0.281 nan 8.270 nan 0.000 0.513 15 I N 2.401 122.980 120.570 0.016 0.000 2.416 15 I HA 0.038 4.208 4.170 0.001 0.000 0.288 15 I C 0.649 176.773 176.117 0.011 0.000 1.051 15 I CA -0.300 61.008 61.300 0.013 0.000 1.375 15 I CB 0.976 38.979 38.000 0.006 0.000 1.407 15 I HN 0.033 nan 8.210 nan 0.000 0.516 16 T N 3.879 118.442 114.554 0.015 0.000 2.918 16 T HA 0.310 4.660 4.350 0.001 0.000 0.283 16 T C -1.453 173.228 174.700 -0.032 0.000 1.001 16 T CA -1.780 60.330 62.100 0.016 0.000 1.041 16 T CB 1.467 70.368 68.868 0.055 0.000 1.028 16 T HN 0.392 nan 8.240 nan 0.000 0.511 17 P HA -0.019 nan 4.420 nan 0.000 0.218 17 P C 0.215 177.326 177.300 -0.314 0.000 1.148 17 P CA 0.567 63.517 63.100 -0.251 0.000 0.822 17 P CB -0.009 31.477 31.700 -0.356 0.000 0.784 18 V N 0.723 120.533 119.914 -0.173 0.000 2.459 18 V HA 0.317 4.437 4.120 0.001 0.000 0.295 18 V C 0.087 176.159 176.094 -0.036 0.000 1.029 18 V CA -0.713 61.502 62.300 -0.142 0.000 0.874 18 V CB 2.415 34.170 31.823 -0.114 0.000 0.985 18 V HN -0.257 nan 8.190 nan 0.000 0.438 19 V N 5.474 125.346 119.914 -0.071 0.000 2.638 19 V HA 0.460 4.581 4.120 0.001 0.000 0.306 19 V C -0.726 175.339 176.094 -0.049 0.000 1.052 19 V CA -0.637 61.656 62.300 -0.012 0.000 0.885 19 V CB 1.943 33.766 31.823 -0.000 0.000 0.999 19 V HN 0.688 nan 8.190 nan 0.000 0.424 20 L N 7.245 128.463 121.223 -0.008 0.000 2.272 20 L HA 0.774 5.114 4.340 0.001 0.000 0.289 20 L C -0.253 176.637 176.870 0.032 0.000 1.032 20 L CA -0.002 54.817 54.840 -0.035 0.000 0.810 20 L CB 1.490 43.521 42.059 -0.046 0.000 1.205 20 L HN 0.599 nan 8.230 nan 0.000 0.422 21 V N 4.549 124.497 119.914 0.057 0.000 2.581 21 V HA 0.931 5.051 4.120 0.001 0.000 0.303 21 V C -0.355 175.799 176.094 0.100 0.000 1.041 21 V CA -0.420 61.970 62.300 0.150 0.000 0.907 21 V CB 1.438 33.486 31.823 0.376 0.000 0.994 21 V HN 0.782 nan 8.190 nan 0.000 0.442 22 V N 1.073 120.950 119.914 -0.061 0.000 3.040 22 V HA 0.921 5.041 4.120 0.001 0.000 0.312 22 V C 0.933 176.646 176.094 -0.636 0.000 1.115 22 V CA 0.231 62.412 62.300 -0.198 0.000 0.998 22 V CB 1.408 33.158 31.823 -0.121 0.000 1.042 22 V HN 1.055 nan 8.190 nan 0.000 0.433 23 G N 0.459 108.942 108.800 -0.528 0.000 2.395 23 G HA2 -0.036 3.924 3.960 0.001 0.000 0.214 23 G HA3 -0.036 3.924 3.960 0.001 0.000 0.214 23 G C 0.344 175.081 174.900 -0.271 0.000 1.177 23 G CA 0.983 45.765 45.100 -0.530 0.000 0.794 23 G HN 0.861 nan 8.290 nan 0.000 0.532 24 D N 0.616 120.912 120.400 -0.174 0.000 2.295 24 D HA 0.234 4.874 4.640 0.001 0.000 0.248 24 D C -0.957 175.265 176.300 -0.129 0.000 1.154 24 D CA -2.533 51.394 54.000 -0.122 0.000 0.857 24 D CB 2.003 42.751 40.800 -0.086 0.000 1.117 24 D HN 0.021 nan 8.370 nan 0.000 0.468 25 P HA -0.097 nan 4.420 nan 0.000 0.219 25 P C 1.273 178.457 177.300 -0.193 0.000 1.146 25 P CA 0.832 63.834 63.100 -0.163 0.000 0.808 25 P CB 0.210 31.852 31.700 -0.097 0.000 0.779 26 G N 0.380 109.106 108.800 -0.123 0.000 2.422 26 G HA2 -0.247 3.713 3.960 0.001 0.000 0.218 26 G HA3 -0.247 3.713 3.960 0.001 0.000 0.218 26 G C 1.900 176.730 174.900 -0.118 0.000 1.140 26 G CA 0.419 45.453 45.100 -0.110 0.000 0.775 26 G HN 0.208 nan 8.290 nan 0.000 0.545 27 R N 0.402 120.835 120.500 -0.112 0.000 2.115 27 R HA 0.042 4.382 4.340 0.001 0.000 0.230 27 R C 2.496 178.722 176.300 -0.123 0.000 1.111 27 R CA 1.086 57.124 56.100 -0.104 0.000 0.976 27 R CB -0.833 29.412 30.300 -0.093 0.000 0.870 27 R HN 0.214 nan 8.270 nan 0.000 0.445 28 V N 1.181 121.005 119.914 -0.150 0.000 2.287 28 V HA -0.267 3.853 4.120 0.001 0.000 0.248 28 V C 1.636 177.610 176.094 -0.200 0.000 1.053 28 V CA 2.309 64.511 62.300 -0.164 0.000 1.027 28 V CB -0.510 31.200 31.823 -0.187 0.000 0.646 28 V HN 0.362 nan 8.190 nan 0.000 0.447 29 D N -0.033 120.237 120.400 -0.217 0.000 2.144 29 D HA -0.158 4.482 4.640 0.001 0.000 0.199 29 D C 2.220 178.399 176.300 -0.202 0.000 0.984 29 D CA 1.207 55.063 54.000 -0.240 0.000 0.834 29 D CB -0.183 40.499 40.800 -0.197 0.000 0.955 29 D HN 0.459 nan 8.370 nan 0.000 0.465 30 K N 0.127 120.440 120.400 -0.144 0.000 2.211 30 K HA 0.008 4.329 4.320 0.001 0.000 0.203 30 K C 2.195 178.731 176.600 -0.107 0.000 1.050 30 K CA 0.386 56.609 56.287 -0.107 0.000 0.945 30 K CB 0.273 32.726 32.500 -0.079 0.000 0.732 30 K HN 0.190 nan 8.250 nan 0.000 0.451 31 I N 1.684 122.178 120.570 -0.126 0.000 2.339 31 I HA -0.240 3.930 4.170 0.001 0.000 0.245 31 I C 2.322 178.358 176.117 -0.134 0.000 1.096 31 I CA 0.943 62.175 61.300 -0.113 0.000 1.408 31 I CB -0.173 37.769 38.000 -0.097 0.000 1.092 31 I HN 0.141 nan 8.210 nan 0.000 0.423 32 K N 1.552 121.823 120.400 -0.215 0.000 2.113 32 K HA -0.176 4.144 4.320 0.001 0.000 0.208 32 K C 1.837 178.349 176.600 -0.147 0.000 1.047 32 K CA 2.065 58.181 56.287 -0.285 0.000 0.928 32 K CB -1.027 31.051 32.500 -0.704 0.000 0.716 32 K HN 0.364 nan 8.250 nan 0.000 0.446 33 V N -0.825 118.997 119.914 -0.153 0.000 2.759 33 V HA -0.083 4.038 4.120 0.001 0.000 0.256 33 V C 2.008 178.136 176.094 0.057 0.000 1.080 33 V CA 1.083 63.397 62.300 0.024 0.000 1.101 33 V CB -0.297 31.524 31.823 -0.003 0.000 0.698 33 V HN 0.172 nan 8.190 nan 0.000 0.477 34 V N -0.160 119.759 119.914 0.008 0.000 3.461 34 V HA 0.047 4.168 4.120 0.001 0.000 0.267 34 V C 1.460 177.589 176.094 0.058 0.000 1.186 34 V CA 0.574 62.886 62.300 0.021 0.000 1.154 34 V CB -0.852 30.955 31.823 -0.028 0.000 0.802 34 V HN 0.657 nan 8.190 nan 0.000 0.474 35 C N 0.492 119.835 119.300 0.071 0.000 2.403 35 C HA 0.216 4.676 4.460 0.001 0.000 0.361 35 C C 1.976 177.099 174.990 0.222 0.000 1.274 35 C CA -0.670 58.443 59.018 0.159 0.000 2.433 35 C CB 0.864 28.649 27.740 0.075 0.000 2.323 35 C HN 0.486 nan 8.230 nan 0.000 0.614 36 D N 0.641 121.197 120.400 0.260 0.000 2.097 36 D HA -0.045 4.596 4.640 0.001 0.000 0.195 36 D C 0.846 177.221 176.300 0.125 0.000 0.989 36 D CA 1.847 55.943 54.000 0.161 0.000 0.827 36 D CB -0.094 40.777 40.800 0.118 0.000 0.966 36 D HN 0.730 nan 8.370 nan 0.000 0.456 37 S N -1.473 114.326 115.700 0.164 0.000 2.615 37 S HA 0.560 5.030 4.470 0.001 0.000 0.269 37 S C -1.306 173.423 174.600 0.216 0.000 1.161 37 S CA -1.046 57.220 58.200 0.109 0.000 0.817 37 S CB 1.778 65.000 63.200 0.038 0.000 1.131 37 S HN 0.277 nan 8.310 nan 0.000 0.467 38 Y N -1.876 118.489 120.300 0.108 0.000 2.705 38 Y HA 0.871 5.422 4.550 0.000 0.000 0.332 38 Y C -1.879 174.035 175.900 0.022 0.000 1.221 38 Y CA -1.461 56.633 58.100 -0.010 0.000 1.059 38 Y CB 0.903 39.322 38.460 -0.069 0.000 1.298 38 Y HN 0.631 nan 8.280 nan 0.000 0.459 39 V N 2.106 122.143 119.914 0.205 0.000 2.612 39 V HA 0.268 4.388 4.120 0.001 0.000 0.301 39 V C -1.337 174.858 176.094 0.168 0.000 1.059 39 V CA -0.953 61.434 62.300 0.144 0.000 0.886 39 V CB 1.581 33.455 31.823 0.086 0.000 1.007 39 V HN 0.781 nan 8.190 nan 0.000 0.426 40 D N 3.847 124.359 120.400 0.188 0.000 2.383 40 D HA 0.300 4.941 4.640 0.001 0.000 0.252 40 D C 0.455 176.798 176.300 0.073 0.000 1.166 40 D CA -0.098 53.968 54.000 0.110 0.000 0.879 40 D CB 2.390 43.255 40.800 0.107 0.000 1.164 40 D HN 0.221 nan 8.370 nan 0.000 0.462 41 L N 1.850 123.105 121.223 0.053 0.000 2.265 41 L HA 0.333 4.673 4.340 0.001 0.000 0.195 41 L C 0.919 177.828 176.870 0.066 0.000 1.083 41 L CA 0.892 55.763 54.840 0.052 0.000 0.798 41 L CB -0.361 41.723 42.059 0.041 0.000 0.989 41 L HN 0.549 nan 8.230 nan 0.000 0.472 42 A N -2.312 120.557 122.820 0.081 0.000 2.566 42 A HA 0.552 4.872 4.320 0.001 0.000 0.290 42 A C -1.992 175.712 177.584 0.200 0.000 1.071 42 A CA -0.373 51.738 52.037 0.123 0.000 0.658 42 A CB 0.640 19.705 19.000 0.108 0.000 1.285 42 A HN 0.062 nan 8.150 nan 0.000 0.427 43 Y N 1.699 122.028 120.300 0.048 0.000 2.317 43 Y HA 0.449 4.999 4.550 0.001 0.000 0.329 43 Y C -0.881 175.053 175.900 0.057 0.000 1.101 43 Y CA -0.507 57.622 58.100 0.048 0.000 1.228 43 Y CB 0.956 39.430 38.460 0.023 0.000 1.123 43 Y HN 0.857 nan 8.280 nan 0.000 0.457 44 N N 6.203 125.049 118.700 0.243 0.000 2.296 44 N HA 0.483 5.224 4.740 0.001 0.000 0.294 44 N C -0.373 175.184 175.510 0.078 0.000 1.033 44 N CA -0.122 52.982 53.050 0.091 0.000 0.839 44 N CB 1.424 40.013 38.487 0.170 0.000 1.395 44 N HN 0.916 nan 8.380 nan 0.000 0.479 45 R N 0.276 120.721 120.500 -0.091 0.000 3.853 45 R HA -0.231 4.110 4.340 0.001 0.000 0.440 45 R C 0.463 176.647 176.300 -0.194 0.000 0.241 45 R CA 2.126 58.139 56.100 -0.144 0.000 1.395 45 R CB -0.985 29.262 30.300 -0.087 0.000 0.984 45 R HN 0.792 nan 8.270 nan 0.000 0.570 46 E N 1.583 121.568 120.200 -0.359 0.000 2.444 46 E HA 0.023 4.373 4.350 0.001 0.000 0.191 46 E C -0.446 176.030 176.600 -0.207 0.000 1.041 46 E CA 0.480 56.723 56.400 -0.262 0.000 0.883 46 E CB 0.216 29.695 29.700 -0.368 0.000 1.024 46 E HN 0.514 nan 8.360 nan 0.000 0.470 47 Y N 1.903 122.313 120.300 0.182 0.000 2.434 47 Y HA 0.334 4.885 4.550 0.000 0.000 0.341 47 Y C 0.292 176.320 175.900 0.214 0.000 0.965 47 Y CA -0.817 57.374 58.100 0.150 0.000 1.205 47 Y CB 1.072 39.601 38.460 0.116 0.000 1.121 47 Y HN -0.160 nan 8.280 nan 0.000 0.507 48 K N 2.398 122.906 120.400 0.181 0.000 2.274 48 K HA 0.570 4.891 4.320 0.001 0.000 0.262 48 K C -0.960 175.639 176.600 -0.002 0.000 0.961 48 K CA -0.406 55.866 56.287 -0.025 0.000 0.833 48 K CB 0.943 33.137 32.500 -0.510 0.000 1.102 48 K HN 0.519 nan 8.250 nan 0.000 0.436 49 S N 2.305 118.021 115.700 0.027 0.000 2.472 49 S HA 0.568 5.039 4.470 0.001 0.000 0.303 49 S C -1.254 173.342 174.600 -0.007 0.000 1.099 49 S CA -0.731 57.483 58.200 0.023 0.000 1.077 49 S CB 1.745 64.978 63.200 0.055 0.000 1.031 49 S HN 0.389 nan 8.310 nan 0.000 0.487 50 V N 2.478 122.378 119.914 -0.023 0.000 2.733 50 V HA 0.355 4.475 4.120 0.001 0.000 0.306 50 V C -0.393 175.671 176.094 -0.049 0.000 1.084 50 V CA -0.823 61.457 62.300 -0.033 0.000 0.905 50 V CB 2.007 33.774 31.823 -0.093 0.000 1.010 50 V HN 0.898 nan 8.190 nan 0.000 0.424 51 E N 2.901 123.063 120.200 -0.063 0.000 2.194 51 E HA 0.345 4.695 4.350 0.001 0.000 0.284 51 E C -0.954 175.436 176.600 -0.350 0.000 1.035 51 E CA -0.340 55.954 56.400 -0.176 0.000 0.836 51 E CB 0.831 30.435 29.700 -0.160 0.000 1.070 51 E HN 0.780 nan 8.360 nan 0.000 0.401 52 C N 4.747 123.766 119.300 -0.467 0.000 2.365 52 C HA 0.409 4.869 4.460 0.001 0.000 0.351 52 C C -0.439 174.044 174.990 -0.844 0.000 1.240 52 C CA -0.767 57.899 59.018 -0.587 0.000 2.062 52 C CB 0.265 27.657 27.740 -0.579 0.000 2.387 52 C HN 0.704 nan 8.230 nan 0.000 0.537 53 H N 1.870 120.798 119.070 -0.236 0.000 2.587 53 H HA 0.443 4.999 4.556 0.000 0.000 0.325 53 H C -1.246 174.071 175.328 -0.019 0.000 1.012 53 H CA -0.102 55.851 56.048 -0.157 0.000 1.213 53 H CB 1.201 30.922 29.762 -0.068 0.000 1.431 53 H HN 0.728 nan 8.280 nan 0.000 0.492 54 Y N 1.878 122.127 120.300 -0.085 0.000 2.441 54 Y HA 0.145 4.696 4.550 0.000 0.000 0.334 54 Y C 0.027 175.987 175.900 0.100 0.000 1.061 54 Y CA -1.207 56.913 58.100 0.034 0.000 1.032 54 Y CB 1.053 39.578 38.460 0.108 0.000 1.266 54 Y HN 0.634 nan 8.280 nan 0.000 0.441 55 K N 4.260 124.424 120.400 -0.394 0.000 3.156 55 K HA -0.211 4.109 4.320 0.001 0.000 0.266 55 K C 0.731 177.283 176.600 -0.079 0.000 0.966 55 K CA 1.075 57.181 56.287 -0.301 0.000 0.719 55 K CB -1.603 30.673 32.500 -0.373 0.000 1.333 55 K HN 1.396 nan 8.250 nan 0.000 0.468 56 G N 0.036 108.816 108.800 -0.034 0.000 2.305 56 G HA2 -0.324 3.636 3.960 0.001 0.000 0.287 56 G HA3 -0.324 3.636 3.960 0.001 0.000 0.287 56 G C -0.197 174.736 174.900 0.054 0.000 1.036 56 G CA 0.917 46.020 45.100 0.004 0.000 0.887 56 G HN 0.405 nan 8.290 nan 0.000 0.505 57 Q N -0.923 118.938 119.800 0.102 0.000 2.451 57 Q HA 0.749 5.090 4.340 0.001 0.000 0.281 57 Q C -0.421 175.659 176.000 0.134 0.000 1.099 57 Q CA -0.818 55.085 55.803 0.166 0.000 0.806 57 Q CB 1.387 30.290 28.738 0.275 0.000 1.419 57 Q HN 0.258 nan 8.270 nan 0.000 0.427 58 K N 2.123 122.613 120.400 0.150 0.000 2.426 58 K HA 0.675 4.995 4.320 0.001 0.000 0.254 58 K C -1.635 175.020 176.600 0.091 0.000 0.936 58 K CA -0.500 55.805 56.287 0.031 0.000 0.801 58 K CB 0.765 33.336 32.500 0.119 0.000 1.139 58 K HN 0.579 nan 8.250 nan 0.000 0.424 59 F N 1.623 121.570 119.950 -0.006 0.000 2.688 59 F HA 0.402 4.929 4.527 0.000 0.000 0.308 59 F C -1.710 174.057 175.800 -0.055 0.000 1.117 59 F CA -1.304 56.681 58.000 -0.025 0.000 0.976 59 F CB 0.611 39.606 39.000 -0.009 0.000 1.291 59 F HN 0.193 nan 8.300 nan 0.000 0.439 60 L N 1.892 123.237 121.223 0.203 0.000 2.421 60 L HA 0.570 4.911 4.340 0.001 0.000 0.263 60 L C -0.325 176.648 176.870 0.172 0.000 1.122 60 L CA -0.861 54.042 54.840 0.106 0.000 0.804 60 L CB 1.483 43.579 42.059 0.062 0.000 1.150 60 L HN 0.935 nan 8.230 nan 0.000 0.457 61 C N 2.926 122.276 119.300 0.083 0.000 2.346 61 C HA 0.729 5.189 4.460 0.001 0.000 0.326 61 C C -0.363 174.644 174.990 0.028 0.000 1.224 61 C CA -0.322 58.735 59.018 0.065 0.000 1.408 61 C CB 0.433 28.190 27.740 0.027 0.000 2.089 61 C HN 0.529 nan 8.230 nan 0.000 0.456 62 V N 6.088 126.034 119.914 0.053 0.000 2.656 62 V HA 0.622 4.742 4.120 0.001 0.000 0.307 62 V C 0.209 176.344 176.094 0.068 0.000 1.051 62 V CA -0.370 61.973 62.300 0.071 0.000 0.893 62 V CB 2.261 34.156 31.823 0.119 0.000 0.999 62 V HN 0.948 nan 8.190 nan 0.000 0.426 63 S N 1.943 117.671 115.700 0.046 0.000 2.562 63 S HA 0.400 4.871 4.470 0.001 0.000 0.275 63 S C 0.522 175.199 174.600 0.129 0.000 1.281 63 S CA -0.407 57.774 58.200 -0.031 0.000 1.045 63 S CB 0.511 63.662 63.200 -0.081 0.000 0.962 63 S HN 1.020 nan 8.310 nan 0.000 0.503 64 H N 0.704 119.867 119.070 0.154 0.000 2.755 64 H HA 0.432 4.988 4.556 0.001 0.000 0.273 64 H C 0.895 176.248 175.328 0.042 0.000 1.055 64 H CA -0.376 55.773 56.048 0.169 0.000 1.191 64 H CB -0.245 29.537 29.762 0.034 0.000 1.536 64 H HN 1.074 nan 8.280 nan 0.000 0.529 65 G N 1.204 110.035 108.800 0.052 0.000 2.828 65 G HA2 -0.248 3.712 3.960 0.001 0.000 0.463 65 G HA3 -0.248 3.712 3.960 0.001 0.000 0.463 65 G C -0.718 174.255 174.900 0.120 0.000 1.394 65 G CA -0.292 44.804 45.100 -0.007 0.000 0.862 65 G HN 0.269 nan 8.290 nan 0.000 0.540 66 V N 1.761 121.676 119.914 0.002 0.000 2.461 66 V HA 0.677 4.797 4.120 0.001 0.000 0.275 66 V C 1.177 177.260 176.094 -0.018 0.000 1.047 66 V CA 1.422 63.717 62.300 -0.007 0.000 0.955 66 V CB 0.269 32.043 31.823 -0.082 0.000 0.988 66 V HN 2.697 nan 8.190 nan 0.000 0.471 67 G N 3.782 112.575 108.800 -0.012 0.000 2.770 67 G HA2 -0.046 3.915 3.960 0.001 0.000 0.686 67 G HA3 -0.046 3.915 3.960 0.001 0.000 0.686 67 G C 0.472 175.334 174.900 -0.062 0.000 1.180 67 G CA -0.099 44.983 45.100 -0.029 0.000 0.767 67 G HN 1.137 nan 8.290 nan 0.000 0.646 68 S N 0.535 116.210 115.700 -0.043 0.000 2.370 68 S HA 0.047 4.517 4.470 0.001 0.000 0.226 68 S C 2.719 177.276 174.600 -0.072 0.000 1.033 68 S CA 2.146 60.314 58.200 -0.054 0.000 1.011 68 S CB -0.349 62.852 63.200 0.002 0.000 0.852 68 S HN 2.234 nan 8.310 nan 0.000 0.457 69 A N 1.959 124.754 122.820 -0.042 0.000 1.898 69 A HA 0.266 4.586 4.320 0.001 0.000 0.216 69 A C 2.402 179.953 177.584 -0.054 0.000 1.181 69 A CA 1.483 53.498 52.037 -0.037 0.000 0.620 69 A CB -1.686 17.303 19.000 -0.018 0.000 0.819 69 A HN 0.640 nan 8.150 nan 0.000 0.442 70 G N -0.342 108.427 108.800 -0.050 0.000 2.402 70 G HA2 -0.287 3.674 3.960 0.001 0.000 0.216 70 G HA3 -0.287 3.674 3.960 0.001 0.000 0.216 70 G C 1.789 176.668 174.900 -0.034 0.000 1.162 70 G CA 1.549 46.645 45.100 -0.007 0.000 0.777 70 G HN 0.973 nan 8.290 nan 0.000 0.539 71 C N 0.251 119.413 119.300 -0.230 0.000 2.446 71 C HA 0.495 4.955 4.460 0.001 0.000 0.279 71 C C 3.157 177.597 174.990 -0.916 0.000 1.366 71 C CA 0.607 59.228 59.018 -0.662 0.000 1.763 71 C CB -0.985 26.106 27.740 -1.081 0.000 1.929 71 C HN 0.481 nan 8.230 nan 0.000 0.509 72 A N 1.343 123.902 122.820 -0.435 0.000 1.933 72 A HA 0.010 4.330 4.320 0.001 0.000 0.218 72 A C 2.418 179.926 177.584 -0.127 0.000 1.175 72 A CA 2.165 54.082 52.037 -0.200 0.000 0.628 72 A CB -0.831 18.131 19.000 -0.063 0.000 0.814 72 A HN 0.521 nan 8.150 nan 0.000 0.444 73 V N -0.874 118.962 119.914 -0.131 0.000 2.295 73 V HA -0.315 3.805 4.120 0.001 0.000 0.246 73 V C 2.729 178.728 176.094 -0.158 0.000 1.049 73 V CA 1.955 64.200 62.300 -0.092 0.000 1.024 73 V CB -1.186 30.594 31.823 -0.072 0.000 0.648 73 V HN 0.835 nan 8.190 nan 0.000 0.447 74 C N -0.072 119.062 119.300 -0.277 0.000 2.432 74 C HA -0.183 4.277 4.460 0.001 0.000 0.277 74 C C 2.606 177.639 174.990 0.073 0.000 1.249 74 C CA 1.077 59.957 59.018 -0.231 0.000 1.725 74 C CB -1.270 26.378 27.740 -0.153 0.000 2.028 74 C HN 0.574 nan 8.230 nan 0.000 0.477 75 F N 0.794 120.727 119.950 -0.029 0.000 2.134 75 F HA -0.117 4.411 4.527 0.001 0.000 0.299 75 F C 2.775 178.558 175.800 -0.029 0.000 1.097 75 F CA 1.240 59.227 58.000 -0.023 0.000 1.264 75 F CB -0.461 38.523 39.000 -0.026 0.000 1.001 75 F HN 0.288 nan 8.300 nan 0.000 0.479 76 E N 0.741 121.035 120.200 0.157 0.000 2.077 76 E HA -0.184 4.166 4.350 0.001 0.000 0.193 76 E C 1.918 178.541 176.600 0.039 0.000 0.989 76 E CA 1.063 57.507 56.400 0.073 0.000 0.800 76 E CB -0.398 29.326 29.700 0.040 0.000 0.746 76 E HN 0.574 nan 8.360 nan 0.000 0.452 77 E N 0.477 120.688 120.200 0.019 0.000 2.106 77 E HA -0.111 4.240 4.350 0.001 0.000 0.192 77 E C 2.315 178.919 176.600 0.008 0.000 0.984 77 E CA 0.523 56.918 56.400 -0.007 0.000 0.806 77 E CB -0.023 29.649 29.700 -0.047 0.000 0.750 77 E HN 0.205 nan 8.360 nan 0.000 0.458 78 L N 0.132 121.378 121.223 0.037 0.000 2.044 78 L HA -0.171 4.169 4.340 0.001 0.000 0.205 78 L C 2.642 179.520 176.870 0.013 0.000 1.075 78 L CA 0.748 55.607 54.840 0.032 0.000 0.747 78 L CB -0.365 41.731 42.059 0.062 0.000 0.903 78 L HN 0.272 nan 8.230 nan 0.000 0.435 79 C N -0.448 118.865 119.300 0.021 0.000 2.429 79 C HA -0.165 4.296 4.460 0.001 0.000 0.277 79 C C 2.586 177.577 174.990 0.002 0.000 1.262 79 C CA 0.580 59.600 59.018 0.003 0.000 1.733 79 C CB -0.856 26.890 27.740 0.010 0.000 2.010 79 C HN 0.515 nan 8.230 nan 0.000 0.483 80 Q N 0.454 120.257 119.800 0.006 0.000 2.482 80 Q HA 0.051 4.391 4.340 0.001 0.000 0.209 80 Q C 0.297 176.296 176.000 -0.002 0.000 0.961 80 Q CA 0.492 56.295 55.803 0.001 0.000 0.945 80 Q CB -0.026 28.711 28.738 -0.000 0.000 1.012 80 Q HN 0.684 nan 8.270 nan 0.000 0.515 81 N N -1.017 117.682 118.700 -0.002 0.000 2.451 81 N HA 0.146 4.887 4.740 0.001 0.000 0.271 81 N C 0.217 175.725 175.510 -0.003 0.000 1.410 81 N CA 0.620 53.668 53.050 -0.003 0.000 0.884 81 N CB 1.821 40.304 38.487 -0.006 0.000 1.332 81 N HN 0.290 nan 8.380 nan 0.000 0.498 82 G N 0.254 109.051 108.800 -0.005 0.000 2.253 82 G HA2 -0.207 3.754 3.960 0.001 0.000 0.209 82 G HA3 -0.207 3.754 3.960 0.001 0.000 0.209 82 G C 0.287 175.167 174.900 -0.034 0.000 0.997 82 G CA -0.097 44.997 45.100 -0.010 0.000 0.640 82 G HN 0.528 nan 8.290 nan 0.000 0.496 83 A N 0.425 123.221 122.820 -0.040 0.000 2.477 83 A HA 0.619 4.939 4.320 0.001 0.000 0.246 83 A C 1.278 178.802 177.584 -0.099 0.000 1.078 83 A CA 1.026 53.018 52.037 -0.075 0.000 0.770 83 A CB 0.434 19.400 19.000 -0.056 0.000 1.011 83 A HN 0.184 nan 8.150 nan 0.000 0.494 84 K N 1.066 121.353 120.400 -0.188 0.000 2.399 84 K HA 0.274 4.594 4.320 0.001 0.000 0.196 84 K C -0.451 176.043 176.600 -0.176 0.000 1.103 84 K CA 0.588 56.761 56.287 -0.189 0.000 0.986 84 K CB 0.792 33.076 32.500 -0.360 0.000 0.952 84 K HN 0.451 nan 8.250 nan 0.000 0.541 85 V N 2.212 121.990 119.914 -0.226 0.000 2.733 85 V HA 0.464 4.584 4.120 0.001 0.000 0.306 85 V C -0.978 175.026 176.094 -0.150 0.000 1.084 85 V CA -0.752 61.453 62.300 -0.159 0.000 0.905 85 V CB 2.612 34.337 31.823 -0.163 0.000 1.010 85 V HN -0.009 nan 8.190 nan 0.000 0.424 86 I N 5.602 126.087 120.570 -0.142 0.000 2.478 86 I HA 0.527 4.697 4.170 0.001 0.000 0.287 86 I C -0.978 175.045 176.117 -0.158 0.000 1.042 86 I CA -0.371 60.831 61.300 -0.163 0.000 1.067 86 I CB 2.150 40.008 38.000 -0.237 0.000 1.233 86 I HN 0.413 nan 8.210 nan 0.000 0.431 87 I N 5.995 126.486 120.570 -0.132 0.000 2.362 87 I HA 0.405 4.575 4.170 0.001 0.000 0.289 87 I C 0.052 176.130 176.117 -0.065 0.000 0.994 87 I CA -0.601 60.635 61.300 -0.106 0.000 1.158 87 I CB 1.752 39.680 38.000 -0.119 0.000 1.315 87 I HN 0.549 nan 8.210 nan 0.000 0.451 88 R N 5.779 126.257 120.500 -0.037 0.000 2.297 88 R HA 0.754 5.094 4.340 0.001 0.000 0.308 88 R C -0.992 175.334 176.300 0.043 0.000 1.029 88 R CA -0.319 55.812 56.100 0.051 0.000 0.929 88 R CB 1.294 31.652 30.300 0.096 0.000 1.046 88 R HN 0.730 nan 8.270 nan 0.000 0.461 89 A N 3.155 126.006 122.820 0.053 0.000 2.335 89 A HA 0.720 5.040 4.320 0.001 0.000 0.304 89 A C -0.626 176.984 177.584 0.042 0.000 1.118 89 A CA -0.252 51.799 52.037 0.024 0.000 0.757 89 A CB 1.681 20.672 19.000 -0.014 0.000 1.188 89 A HN 0.930 nan 8.150 nan 0.000 0.460 90 G N 0.286 109.116 108.800 0.050 0.000 2.706 90 G HA2 0.670 4.630 3.960 0.001 0.000 0.307 90 G HA3 0.670 4.630 3.960 0.001 0.000 0.307 90 G C -0.366 174.565 174.900 0.051 0.000 1.307 90 G CA 0.222 45.355 45.100 0.056 0.000 0.790 90 G HN 1.455 nan 8.290 nan 0.000 0.503 91 S N -2.068 113.669 115.700 0.062 0.000 2.722 91 S HA 0.821 5.292 4.470 0.001 0.000 0.292 91 S C 0.140 174.796 174.600 0.094 0.000 1.135 91 S CA -0.016 58.226 58.200 0.069 0.000 1.003 91 S CB 1.015 64.259 63.200 0.074 0.000 1.067 91 S HN 2.130 nan 8.310 nan 0.000 0.546 92 C N -1.407 117.954 119.300 0.102 0.000 3.295 92 C HA 0.951 5.411 4.460 0.001 0.000 0.341 92 C C 0.155 175.214 174.990 0.116 0.000 1.418 92 C CA -0.402 58.679 59.018 0.106 0.000 1.240 92 C CB 0.733 28.512 27.740 0.065 0.000 1.562 92 C HN 1.251 nan 8.230 nan 0.000 0.457 93 G N 0.362 109.215 108.800 0.089 0.000 2.432 93 G HA2 0.613 4.574 3.960 0.001 0.000 0.331 93 G HA3 0.613 4.574 3.960 0.001 0.000 0.331 93 G C -0.661 174.216 174.900 -0.037 0.000 1.170 93 G CA -0.051 45.085 45.100 0.061 0.000 0.943 93 G HN 1.399 nan 8.290 nan 0.000 0.483 94 S N 0.327 115.994 115.700 -0.056 0.000 2.537 94 S HA 0.322 4.792 4.470 0.001 0.000 0.275 94 S C 0.914 175.433 174.600 -0.135 0.000 1.272 94 S CA -0.730 57.418 58.200 -0.087 0.000 1.050 94 S CB 0.616 63.774 63.200 -0.070 0.000 0.961 94 S HN 0.410 nan 8.310 nan 0.000 0.496 95 L N 3.494 124.666 121.223 -0.085 0.000 2.728 95 L HA 0.323 4.664 4.340 0.001 0.000 0.238 95 L C 0.258 177.206 176.870 0.130 0.000 1.143 95 L CA 0.026 54.867 54.840 0.001 0.000 0.937 95 L CB 0.150 42.222 42.059 0.022 0.000 1.225 95 L HN 0.569 nan 8.230 nan 0.000 0.507 96 Q N 0.475 120.293 119.800 0.030 0.000 3.075 96 Q HA 0.220 4.560 4.340 0.001 0.000 0.318 96 Q C -1.847 174.145 176.000 -0.012 0.000 0.907 96 Q CA -1.450 54.361 55.803 0.013 0.000 0.882 96 Q CB 1.082 29.789 28.738 -0.052 0.000 1.386 96 Q HN 0.062 nan 8.270 nan 0.000 0.408 97 P HA -0.161 nan 4.420 nan 0.000 0.222 97 P C 0.155 177.466 177.300 0.018 0.000 1.142 97 P CA 1.109 64.232 63.100 0.038 0.000 0.788 97 P CB 0.537 32.293 31.700 0.094 0.000 0.767 98 D N -1.304 119.104 120.400 0.013 0.000 2.347 98 D HA 0.018 4.658 4.640 0.001 0.000 0.213 98 D C 1.655 177.963 176.300 0.013 0.000 0.985 98 D CA 0.456 54.465 54.000 0.015 0.000 0.879 98 D CB 0.101 40.910 40.800 0.016 0.000 0.919 98 D HN 0.220 nan 8.370 nan 0.000 0.526 99 L N -0.768 120.441 121.223 -0.024 0.000 2.664 99 L HA 0.328 4.668 4.340 0.001 0.000 0.198 99 L C -0.171 176.599 176.870 -0.167 0.000 1.057 99 L CA 0.305 55.128 54.840 -0.029 0.000 0.871 99 L CB 0.556 42.600 42.059 -0.024 0.000 1.364 99 L HN -0.265 nan 8.230 nan 0.000 0.483 100 I N 1.791 122.147 120.570 -0.358 0.000 2.301 100 I HA 0.231 4.401 4.170 0.001 0.000 0.292 100 I C -0.362 175.646 176.117 -0.180 0.000 1.046 100 I CA -0.386 60.603 61.300 -0.518 0.000 1.282 100 I CB 0.718 38.323 38.000 -0.658 0.000 1.409 100 I HN 0.079 nan 8.210 nan 0.000 0.484 101 K N 5.018 125.378 120.400 -0.067 0.000 2.288 101 K HA 0.565 4.885 4.320 0.001 0.000 0.234 101 K C -0.267 176.344 176.600 0.019 0.000 1.037 101 K CA -0.921 55.367 56.287 0.002 0.000 0.914 101 K CB 0.652 33.175 32.500 0.038 0.000 1.197 101 K HN 0.298 nan 8.250 nan 0.000 0.471 102 R N -0.018 120.500 120.500 0.030 0.000 2.585 102 R HA 0.221 4.561 4.340 0.001 0.000 0.275 102 R C 0.969 177.286 176.300 0.030 0.000 1.018 102 R CA 1.486 57.602 56.100 0.027 0.000 1.072 102 R CB -0.246 30.065 30.300 0.019 0.000 0.953 102 R HN 0.855 nan 8.270 nan 0.000 0.419 103 G N 1.517 110.331 108.800 0.024 0.000 2.253 103 G HA2 -0.269 3.692 3.960 0.001 0.000 0.251 103 G HA3 -0.269 3.692 3.960 0.001 0.000 0.251 103 G C -0.185 174.742 174.900 0.045 0.000 0.998 103 G CA 0.143 45.258 45.100 0.024 0.000 0.621 103 G HN 0.609 nan 8.290 nan 0.000 0.524 104 D N 0.582 121.030 120.400 0.079 0.000 2.382 104 D HA 0.506 5.146 4.640 0.001 0.000 0.240 104 D C 0.921 177.302 176.300 0.135 0.000 1.146 104 D CA 0.263 54.356 54.000 0.155 0.000 0.897 104 D CB 0.843 41.797 40.800 0.257 0.000 1.197 104 D HN 0.389 nan 8.370 nan 0.000 0.432 105 I N 0.860 121.529 120.570 0.165 0.000 2.441 105 I HA 0.265 4.435 4.170 0.001 0.000 0.295 105 I C -0.267 175.958 176.117 0.180 0.000 0.994 105 I CA -0.725 60.643 61.300 0.113 0.000 1.144 105 I CB 1.859 39.883 38.000 0.039 0.000 1.314 105 I HN 0.191 nan 8.210 nan 0.000 0.445 106 C N 7.604 126.982 119.300 0.130 0.000 2.441 106 C HA 0.599 5.060 4.460 0.001 0.000 0.318 106 C C -0.336 174.709 174.990 0.091 0.000 1.222 106 C CA -0.488 58.618 59.018 0.148 0.000 1.474 106 C CB 0.330 28.144 27.740 0.123 0.000 2.125 106 C HN 0.668 nan 8.230 nan 0.000 0.479 107 I N 5.717 126.339 120.570 0.088 0.000 2.312 107 I HA 0.329 4.499 4.170 0.001 0.000 0.290 107 I C -0.016 176.213 176.117 0.187 0.000 1.008 107 I CA -0.087 61.252 61.300 0.065 0.000 1.226 107 I CB 0.838 38.795 38.000 -0.071 0.000 1.371 107 I HN 0.588 nan 8.210 nan 0.000 0.468 108 C N 5.327 124.729 119.300 0.169 0.000 2.350 108 C HA 0.235 4.696 4.460 0.001 0.000 0.348 108 C C 1.601 176.684 174.990 0.155 0.000 1.260 108 C CA -0.715 58.398 59.018 0.158 0.000 1.966 108 C CB 0.664 28.449 27.740 0.075 0.000 2.380 108 C HN 0.812 nan 8.230 nan 0.000 0.535 109 N N 1.244 119.957 118.700 0.020 0.000 2.282 109 N HA 0.232 4.973 4.740 0.001 0.000 0.185 109 N C -0.066 175.374 175.510 -0.117 0.000 1.099 109 N CA 0.315 53.250 53.050 -0.191 0.000 0.878 109 N CB 0.539 38.693 38.487 -0.554 0.000 0.993 109 N HN 0.769 nan 8.380 nan 0.000 0.481 110 A N -0.524 122.256 122.820 -0.065 0.000 2.586 110 A HA 0.819 5.140 4.320 0.001 0.000 0.290 110 A C -1.787 175.768 177.584 -0.049 0.000 1.086 110 A CA -0.230 51.769 52.037 -0.063 0.000 0.665 110 A CB 1.021 19.973 19.000 -0.080 0.000 1.279 110 A HN 0.445 nan 8.150 nan 0.000 0.423 111 A N -0.504 122.282 122.820 -0.056 0.000 2.594 111 A HA 0.745 5.066 4.320 0.001 0.000 0.291 111 A C -1.180 176.347 177.584 -0.095 0.000 1.105 111 A CA -0.447 51.550 52.037 -0.066 0.000 0.694 111 A CB 1.056 20.032 19.000 -0.039 0.000 1.291 111 A HN 1.622 nan 8.150 nan 0.000 0.410 112 V N 1.410 121.233 119.914 -0.152 0.000 2.498 112 V HA 0.274 4.394 4.120 0.001 0.000 0.279 112 V C 0.604 176.640 176.094 -0.097 0.000 1.048 112 V CA -0.249 61.922 62.300 -0.215 0.000 0.967 112 V CB 1.059 32.558 31.823 -0.541 0.000 0.988 112 V HN 0.800 nan 8.190 nan 0.000 0.473 113 R N 3.178 123.669 120.500 -0.015 0.000 4.138 113 R HA 0.140 4.480 4.340 0.001 0.000 0.206 113 R C 0.422 176.841 176.300 0.199 0.000 1.667 113 R CA -0.016 56.132 56.100 0.080 0.000 1.481 113 R CB -0.043 30.281 30.300 0.040 0.000 1.388 113 R HN 0.690 nan 8.270 nan 0.000 0.776 114 E N 2.480 122.743 120.200 0.105 0.000 2.368 114 E HA -0.030 4.320 4.350 0.001 0.000 0.283 114 E C -0.447 176.215 176.600 0.102 0.000 1.476 114 E CA -0.258 56.211 56.400 0.115 0.000 1.786 114 E CB 0.046 29.805 29.700 0.099 0.000 1.518 114 E HN 0.421 nan 8.360 nan 0.000 0.456 115 D N -0.859 119.633 120.400 0.152 0.000 2.784 115 D HA 0.208 4.849 4.640 0.001 0.000 0.256 115 D C 0.685 177.073 176.300 0.146 0.000 1.129 115 D CA -0.656 53.418 54.000 0.122 0.000 1.102 115 D CB 0.806 41.674 40.800 0.113 0.000 1.330 115 D HN 0.036 nan 8.370 nan 0.000 0.626 116 R N -0.885 119.693 120.500 0.130 0.000 2.428 116 R HA 0.268 4.608 4.340 0.001 0.000 0.193 116 R C 1.831 178.223 176.300 0.153 0.000 0.852 116 R CA 0.876 57.046 56.100 0.117 0.000 1.055 116 R CB -0.657 29.665 30.300 0.037 0.000 1.343 116 R HN 0.268 nan 8.270 nan 0.000 0.655 117 V N 1.538 121.509 119.914 0.096 0.000 2.282 117 V HA -0.295 3.825 4.120 0.001 0.000 0.249 117 V C 2.222 178.349 176.094 0.055 0.000 1.057 117 V CA 2.341 64.677 62.300 0.060 0.000 1.032 117 V CB -1.057 30.786 31.823 0.033 0.000 0.645 117 V HN 0.573 nan 8.190 nan 0.000 0.447 118 S N 0.127 115.862 115.700 0.058 0.000 2.400 118 S HA -0.301 4.170 4.470 0.001 0.000 0.232 118 S C 1.812 176.354 174.600 -0.097 0.000 1.025 118 S CA 2.036 60.219 58.200 -0.029 0.000 0.993 118 S CB -0.770 62.394 63.200 -0.061 0.000 0.808 118 S HN 0.739 nan 8.310 nan 0.000 0.478 119 H N 1.183 120.256 119.070 0.005 0.000 2.462 119 H HA 0.296 4.852 4.556 0.001 0.000 0.292 119 H C 1.727 177.034 175.328 -0.035 0.000 1.049 119 H CA 1.286 57.333 56.048 -0.002 0.000 1.334 119 H CB -0.240 29.535 29.762 0.022 0.000 1.404 119 H HN 0.339 nan 8.280 nan 0.000 0.544 120 L N -0.417 120.851 121.223 0.075 0.000 2.554 120 L HA -0.046 4.294 4.340 0.001 0.000 0.226 120 L C 1.034 177.879 176.870 -0.041 0.000 1.137 120 L CA 0.065 54.916 54.840 0.017 0.000 0.863 120 L CB 0.129 42.202 42.059 0.023 0.000 0.985 120 L HN 0.246 nan 8.230 nan 0.000 0.451 121 L N -0.979 120.203 121.223 -0.069 0.000 2.388 121 L HA 0.326 4.666 4.340 0.001 0.000 0.209 121 L C 0.245 176.989 176.870 -0.211 0.000 1.061 121 L CA 0.884 55.654 54.840 -0.117 0.000 0.834 121 L CB 0.398 42.400 42.059 -0.096 0.000 1.029 121 L HN 0.045 nan 8.230 nan 0.000 0.473 122 I N -2.491 117.929 120.570 -0.250 0.000 2.984 122 I HA 0.278 4.448 4.170 0.001 0.000 0.303 122 I C -0.495 175.450 176.117 -0.287 0.000 1.381 122 I CA -0.678 60.393 61.300 -0.382 0.000 0.988 122 I CB 1.337 39.036 38.000 -0.501 0.000 1.307 122 I HN 0.054 nan 8.210 nan 0.000 0.460 123 H N 4.170 123.207 119.070 -0.054 0.000 3.016 123 H HA 0.073 4.630 4.556 0.001 0.000 0.345 123 H C 1.132 176.485 175.328 0.043 0.000 1.066 123 H CA 1.003 57.067 56.048 0.027 0.000 1.390 123 H CB 0.416 30.207 29.762 0.048 0.000 1.344 123 H HN 0.875 nan 8.280 nan 0.000 0.605 124 G N 2.159 111.095 108.800 0.225 0.000 2.450 124 G HA2 -0.249 3.711 3.960 0.001 0.000 0.220 124 G HA3 -0.249 3.711 3.960 0.001 0.000 0.220 124 G C 1.105 176.096 174.900 0.153 0.000 1.130 124 G CA 0.530 45.731 45.100 0.168 0.000 0.760 124 G HN 0.546 nan 8.290 nan 0.000 0.557 125 D N -0.377 120.128 120.400 0.176 0.000 2.263 125 D HA -0.046 4.595 4.640 0.001 0.000 0.208 125 D C 0.666 177.049 176.300 0.138 0.000 0.971 125 D CA 0.063 54.143 54.000 0.133 0.000 0.867 125 D CB -0.150 40.716 40.800 0.110 0.000 0.929 125 D HN 0.264 nan 8.370 nan 0.000 0.492 126 F N 2.650 122.614 119.950 0.023 0.000 2.538 126 F HA 0.159 4.686 4.527 0.001 0.000 0.371 126 F C -1.785 173.999 175.800 -0.027 0.000 1.087 126 F CA -1.967 56.032 58.000 -0.001 0.000 1.250 126 F CB 0.540 39.535 39.000 -0.009 0.000 1.110 126 F HN -0.156 nan 8.300 nan 0.000 0.570 127 P HA 0.253 nan 4.420 nan 0.000 0.282 127 P C -1.698 175.504 177.300 -0.163 0.000 1.249 127 P CA -0.560 62.388 63.100 -0.255 0.000 0.806 127 P CB 1.419 32.939 31.700 -0.300 0.000 0.984 128 A N 3.051 125.830 122.820 -0.068 0.000 2.366 128 A HA 0.487 4.808 4.320 0.001 0.000 0.322 128 A C -0.377 177.173 177.584 -0.057 0.000 1.397 128 A CA -0.557 51.466 52.037 -0.024 0.000 0.984 128 A CB -0.172 18.819 19.000 -0.014 0.000 1.149 128 A HN 0.452 nan 8.150 nan 0.000 0.540 129 V N 2.938 122.815 119.914 -0.061 0.000 2.789 129 V HA 0.829 4.949 4.120 0.001 0.000 0.311 129 V C 0.550 176.619 176.094 -0.042 0.000 1.073 129 V CA 0.220 62.478 62.300 -0.070 0.000 0.921 129 V CB 1.935 33.695 31.823 -0.104 0.000 1.009 129 V HN 1.069 nan 8.190 nan 0.000 0.426 130 G N 3.117 111.892 108.800 -0.043 0.000 2.580 130 G HA2 0.290 4.250 3.960 0.001 0.000 0.278 130 G HA3 0.290 4.250 3.960 0.001 0.000 0.278 130 G C -0.451 174.450 174.900 0.001 0.000 1.212 130 G CA -0.359 44.730 45.100 -0.020 0.000 0.939 130 G HN 0.847 nan 8.290 nan 0.000 0.513 131 D N -0.406 120.008 120.400 0.023 0.000 2.350 131 D HA 0.022 4.663 4.640 0.001 0.000 0.249 131 D C 0.696 177.054 176.300 0.097 0.000 1.119 131 D CA -0.547 53.489 54.000 0.061 0.000 0.886 131 D CB 0.984 41.815 40.800 0.051 0.000 1.195 131 D HN 0.083 nan 8.370 nan 0.000 0.437 132 F N 3.991 123.954 119.950 0.021 0.000 2.102 132 F HA -0.198 4.329 4.527 0.000 0.000 0.298 132 F C 1.738 177.612 175.800 0.123 0.000 1.105 132 F CA 1.477 59.515 58.000 0.062 0.000 1.239 132 F CB 0.065 39.082 39.000 0.030 0.000 0.991 132 F HN 0.403 nan 8.300 nan 0.000 0.474 133 D N 0.149 120.552 120.400 0.004 0.000 2.123 133 D HA -0.178 4.462 4.640 0.001 0.000 0.196 133 D C 2.538 178.758 176.300 -0.132 0.000 0.992 133 D CA 1.829 55.782 54.000 -0.078 0.000 0.833 133 D CB -0.684 40.148 40.800 0.054 0.000 0.954 133 D HN 0.284 nan 8.370 nan 0.000 0.455 134 V N 0.754 120.632 119.914 -0.059 0.000 2.358 134 V HA -0.264 3.857 4.120 0.001 0.000 0.246 134 V C 2.255 178.299 176.094 -0.083 0.000 1.047 134 V CA 1.373 63.640 62.300 -0.056 0.000 1.035 134 V CB -0.731 31.078 31.823 -0.023 0.000 0.658 134 V HN 0.144 nan 8.190 nan 0.000 0.452 135 Y N 1.621 121.786 120.300 -0.225 0.000 2.097 135 Y HA -0.310 4.240 4.550 0.001 0.000 0.282 135 Y C 2.376 178.090 175.900 -0.309 0.000 1.152 135 Y CA 2.326 60.285 58.100 -0.235 0.000 1.136 135 Y CB -0.536 37.786 38.460 -0.229 0.000 0.975 135 Y HN 0.391 nan 8.280 nan 0.000 0.498 136 D N -1.086 119.024 120.400 -0.483 0.000 2.123 136 D HA -0.173 4.467 4.640 0.001 0.000 0.196 136 D C 2.016 178.126 176.300 -0.317 0.000 0.992 136 D CA 2.114 55.800 54.000 -0.523 0.000 0.833 136 D CB -0.244 40.128 40.800 -0.713 0.000 0.954 136 D HN 0.423 nan 8.370 nan 0.000 0.455 137 T N -0.089 114.322 114.554 -0.238 0.000 2.788 137 T HA -0.084 4.266 4.350 0.001 0.000 0.268 137 T C 2.024 176.630 174.700 -0.157 0.000 1.044 137 T CA 0.724 62.733 62.100 -0.151 0.000 1.139 137 T CB -0.225 68.581 68.868 -0.102 0.000 0.867 137 T HN 0.152 nan 8.240 nan 0.000 0.454 138 L N 1.052 122.158 121.223 -0.196 0.000 2.056 138 L HA -0.088 4.253 4.340 0.001 0.000 0.207 138 L C 2.607 179.352 176.870 -0.209 0.000 1.078 138 L CA 0.958 55.688 54.840 -0.183 0.000 0.749 138 L CB -0.508 41.442 42.059 -0.183 0.000 0.901 138 L HN 0.211 nan 8.230 nan 0.000 0.433 139 N N 0.169 118.683 118.700 -0.309 0.000 2.188 139 N HA -0.157 4.583 4.740 0.001 0.000 0.184 139 N C 1.763 177.169 175.510 -0.172 0.000 1.018 139 N CA 1.151 54.036 53.050 -0.276 0.000 0.858 139 N CB -0.083 38.177 38.487 -0.379 0.000 0.989 139 N HN 0.355 nan 8.380 nan 0.000 0.426 140 K N 0.359 120.666 120.400 -0.154 0.000 2.057 140 K HA 0.002 4.323 4.320 0.001 0.000 0.207 140 K C 2.184 178.740 176.600 -0.074 0.000 1.049 140 K CA 0.882 57.111 56.287 -0.096 0.000 0.931 140 K CB -0.096 32.356 32.500 -0.080 0.000 0.714 140 K HN 0.176 nan 8.250 nan 0.000 0.440 141 C N 0.481 119.735 119.300 -0.076 0.000 2.435 141 C HA -0.044 4.416 4.460 0.001 0.000 0.279 141 C C 2.848 177.808 174.990 -0.050 0.000 1.321 141 C CA 0.709 59.699 59.018 -0.048 0.000 1.752 141 C CB -0.824 26.891 27.740 -0.041 0.000 1.959 141 C HN 0.525 nan 8.230 nan 0.000 0.500 142 A N 0.027 122.802 122.820 -0.075 0.000 1.873 142 A HA -0.225 4.095 4.320 0.001 0.000 0.215 142 A C 2.069 179.615 177.584 -0.065 0.000 1.186 142 A CA 1.541 53.534 52.037 -0.074 0.000 0.616 142 A CB -0.602 18.339 19.000 -0.098 0.000 0.823 142 A HN 0.697 nan 8.150 nan 0.000 0.442 143 Q N -0.362 119.397 119.800 -0.069 0.000 2.050 143 Q HA -0.202 4.138 4.340 0.001 0.000 0.202 143 Q C 2.018 177.996 176.000 -0.038 0.000 0.980 143 Q CA 1.808 57.578 55.803 -0.055 0.000 0.840 143 Q CB -0.204 28.501 28.738 -0.055 0.000 0.898 143 Q HN 0.769 nan 8.270 nan 0.000 0.424 144 E N 0.366 120.546 120.200 -0.032 0.000 2.110 144 E HA -0.172 4.178 4.350 0.001 0.000 0.193 144 E C 1.693 178.286 176.600 -0.011 0.000 0.988 144 E CA 0.831 57.220 56.400 -0.018 0.000 0.804 144 E CB -0.071 29.621 29.700 -0.014 0.000 0.745 144 E HN 0.355 nan 8.360 nan 0.000 0.458 145 L N 0.836 122.051 121.223 -0.014 0.000 2.599 145 L HA 0.034 4.375 4.340 0.001 0.000 0.230 145 L C 0.126 176.989 176.870 -0.013 0.000 1.141 145 L CA -0.083 54.754 54.840 -0.005 0.000 0.877 145 L CB -0.308 41.749 42.059 -0.003 0.000 1.009 145 L HN 0.144 nan 8.230 nan 0.000 0.447 146 N N 0.028 118.713 118.700 -0.024 0.000 2.754 146 N HA -0.145 4.595 4.740 0.001 0.000 0.248 146 N C -0.584 174.901 175.510 -0.042 0.000 1.093 146 N CA 0.393 53.426 53.050 -0.028 0.000 0.699 146 N CB -1.270 37.209 38.487 -0.013 0.000 1.016 146 N HN 0.052 nan 8.380 nan 0.000 0.552 147 V N 2.072 121.952 119.914 -0.057 0.000 2.328 147 V HA 0.311 4.431 4.120 0.001 0.000 0.278 147 V C -1.499 174.539 176.094 -0.092 0.000 1.021 147 V CA -1.190 61.063 62.300 -0.078 0.000 0.838 147 V CB 1.635 33.408 31.823 -0.082 0.000 0.999 147 V HN 0.029 nan 8.190 nan 0.000 0.447 148 P HA 0.284 nan 4.420 nan 0.000 0.271 148 P C -0.723 176.476 177.300 -0.169 0.000 1.216 148 P CA 0.208 63.219 63.100 -0.149 0.000 0.776 148 P CB 1.597 33.201 31.700 -0.159 0.000 0.881 149 V N -0.071 119.713 119.914 -0.216 0.000 3.114 149 V HA 0.622 4.743 4.120 0.001 0.000 0.308 149 V C -0.888 175.061 176.094 -0.243 0.000 1.168 149 V CA -1.059 61.147 62.300 -0.158 0.000 1.015 149 V CB 1.704 33.480 31.823 -0.078 0.000 1.050 149 V HN 0.242 nan 8.190 nan 0.000 0.433 150 F N 1.272 121.218 119.950 -0.006 0.000 2.450 150 F HA 0.675 5.202 4.527 0.001 0.000 0.328 150 F C 0.676 176.493 175.800 0.028 0.000 1.068 150 F CA -0.407 57.602 58.000 0.015 0.000 1.007 150 F CB 1.670 40.683 39.000 0.022 0.000 1.251 150 F HN 0.575 nan 8.300 nan 0.000 0.492 151 N N 0.150 119.012 118.700 0.269 0.000 2.225 151 N HA 0.729 5.470 4.740 0.001 0.000 0.298 151 N C -0.476 175.159 175.510 0.207 0.000 1.076 151 N CA -0.429 52.761 53.050 0.233 0.000 0.792 151 N CB 2.218 40.858 38.487 0.255 0.000 1.498 151 N HN 0.850 nan 8.380 nan 0.000 0.474 152 G N 0.195 109.099 108.800 0.173 0.000 2.317 152 G HA2 0.253 4.213 3.960 0.001 0.000 0.293 152 G HA3 0.253 4.213 3.960 0.001 0.000 0.293 152 G C -1.562 173.373 174.900 0.058 0.000 1.287 152 G CA -0.785 44.375 45.100 0.101 0.000 0.850 152 G HN 0.382 nan 8.290 nan 0.000 0.515 153 I N 1.090 121.674 120.570 0.023 0.000 2.396 153 I HA 0.498 4.669 4.170 0.001 0.000 0.292 153 I C 0.610 176.717 176.117 -0.017 0.000 0.999 153 I CA -0.431 60.864 61.300 -0.009 0.000 1.310 153 I CB 1.750 39.733 38.000 -0.029 0.000 1.404 153 I HN 0.393 nan 8.210 nan 0.000 0.496 154 S N 4.850 120.533 115.700 -0.029 0.000 2.509 154 S HA 0.511 4.981 4.470 0.001 0.000 0.297 154 S C -0.624 173.928 174.600 -0.079 0.000 1.118 154 S CA -0.622 57.559 58.200 -0.033 0.000 1.074 154 S CB 1.351 64.547 63.200 -0.006 0.000 1.038 154 S HN 0.304 nan 8.310 nan 0.000 0.498 155 V N 4.761 124.621 119.914 -0.091 0.000 2.385 155 V HA 0.336 4.456 4.120 0.001 0.000 0.269 155 V C 0.001 176.055 176.094 -0.067 0.000 1.043 155 V CA -0.342 61.868 62.300 -0.149 0.000 0.906 155 V CB 1.164 32.904 31.823 -0.138 0.000 0.995 155 V HN 0.926 nan 8.190 nan 0.000 0.467 156 S N 3.956 119.622 115.700 -0.056 0.000 2.464 156 S HA 0.325 4.795 4.470 0.001 0.000 0.313 156 S C 0.106 174.717 174.600 0.017 0.000 1.078 156 S CA -0.173 58.027 58.200 -0.001 0.000 1.096 156 S CB 0.884 64.090 63.200 0.011 0.000 1.032 156 S HN 0.755 nan 8.310 nan 0.000 0.498 157 S N 1.698 117.419 115.700 0.035 0.000 2.472 157 S HA 0.303 4.774 4.470 0.001 0.000 0.303 157 S C 0.301 174.940 174.600 0.065 0.000 1.099 157 S CA -0.746 57.487 58.200 0.055 0.000 1.077 157 S CB 0.921 64.156 63.200 0.058 0.000 1.031 157 S HN 0.509 nan 8.310 nan 0.000 0.487 158 D N 2.730 123.168 120.400 0.062 0.000 2.347 158 D HA 0.055 4.696 4.640 0.001 0.000 0.215 158 D C 0.371 176.716 176.300 0.074 0.000 0.976 158 D CA 0.797 54.833 54.000 0.059 0.000 0.884 158 D CB 0.035 40.863 40.800 0.047 0.000 0.915 158 D HN 0.516 nan 8.370 nan 0.000 0.526 159 M N 0.459 120.108 119.600 0.082 0.000 2.061 159 M HA 0.127 4.608 4.480 0.001 0.000 0.346 159 M C -0.154 176.216 176.300 0.118 0.000 1.112 159 M CA -0.543 54.816 55.300 0.098 0.000 1.021 159 M CB 0.968 33.613 32.600 0.076 0.000 1.530 159 M HN -0.077 nan 8.290 nan 0.000 0.437 160 Y N 5.169 125.457 120.300 -0.019 0.000 2.301 160 Y HA 0.168 4.718 4.550 0.000 0.000 0.295 160 Y C -0.694 175.190 175.900 -0.026 0.000 1.126 160 Y CA 1.102 59.150 58.100 -0.085 0.000 1.154 160 Y CB 0.470 38.759 38.460 -0.284 0.000 1.075 160 Y HN 0.585 nan 8.280 nan 0.000 0.534 161 Y N 3.695 124.136 120.300 0.236 0.000 2.491 161 Y HA 0.337 4.887 4.550 0.001 0.000 0.334 161 Y C -1.944 174.008 175.900 0.087 0.000 0.969 161 Y CA -2.931 55.262 58.100 0.155 0.000 1.241 161 Y CB 0.226 38.785 38.460 0.166 0.000 1.105 161 Y HN 0.076 nan 8.280 nan 0.000 0.503 162 P HA 0.117 nan 4.420 nan 0.000 0.274 162 P C -0.888 176.468 177.300 0.093 0.000 1.246 162 P CA -0.346 62.814 63.100 0.099 0.000 0.795 162 P CB 1.345 33.065 31.700 0.034 0.000 1.006 163 N N 0.109 118.846 118.700 0.062 0.000 2.741 163 N HA 0.223 4.964 4.740 0.001 0.000 0.310 163 N C -0.032 175.496 175.510 0.030 0.000 1.295 163 N CA -0.775 52.302 53.050 0.045 0.000 0.893 163 N CB 0.775 39.286 38.487 0.039 0.000 1.247 163 N HN 0.226 nan 8.380 nan 0.000 0.596 164 K N -0.331 120.082 120.400 0.021 0.000 2.397 164 K HA 0.390 4.710 4.320 0.001 0.000 0.202 164 K C 0.663 177.267 176.600 0.008 0.000 1.022 164 K CA 0.014 56.309 56.287 0.013 0.000 1.141 164 K CB 0.058 32.564 32.500 0.010 0.000 0.857 164 K HN 0.451 nan 8.250 nan 0.000 0.514 165 I N 0.468 121.044 120.570 0.010 0.000 2.726 165 I HA 0.010 4.181 4.170 0.001 0.000 0.243 165 I C 0.543 176.662 176.117 0.003 0.000 1.082 165 I CA 0.238 61.541 61.300 0.006 0.000 1.447 165 I CB 0.298 38.302 38.000 0.007 0.000 1.250 165 I HN 0.002 nan 8.210 nan 0.000 0.453 166 I N 3.902 124.476 120.570 0.006 0.000 2.325 166 I HA 0.232 4.402 4.170 0.001 0.000 0.291 166 I C -2.017 174.100 176.117 0.001 0.000 1.019 166 I CA -2.500 58.801 61.300 0.002 0.000 1.302 166 I CB -0.080 37.923 38.000 0.006 0.000 1.401 166 I HN 0.005 nan 8.210 nan 0.000 0.485 167 P HA 0.038 nan 4.420 nan 0.000 0.268 167 P C -0.061 177.232 177.300 -0.011 0.000 1.205 167 P CA -0.144 62.949 63.100 -0.013 0.000 0.771 167 P CB 0.930 32.614 31.700 -0.025 0.000 0.858 168 S N 2.066 117.763 115.700 -0.004 0.000 2.576 168 S HA 0.122 4.592 4.470 0.001 0.000 0.276 168 S C 1.109 175.701 174.600 -0.013 0.000 1.339 168 S CA -0.485 57.717 58.200 0.004 0.000 1.039 168 S CB 0.182 63.389 63.200 0.011 0.000 0.902 168 S HN 0.349 nan 8.310 nan 0.000 0.516 169 R N 3.070 123.561 120.500 -0.015 0.000 2.317 169 R HA 0.234 4.575 4.340 0.001 0.000 0.208 169 R C 1.575 177.825 176.300 -0.083 0.000 0.914 169 R CA 0.075 56.094 56.100 -0.136 0.000 1.060 169 R CB -0.214 29.958 30.300 -0.215 0.000 1.015 169 R HN 0.649 nan 8.270 nan 0.000 0.498 170 L N 0.684 121.967 121.223 0.101 0.000 2.079 170 L HA -0.230 4.110 4.340 0.001 0.000 0.210 170 L C 2.507 179.574 176.870 0.327 0.000 1.081 170 L CA 1.617 56.592 54.840 0.225 0.000 0.752 170 L CB -0.401 41.721 42.059 0.106 0.000 0.896 170 L HN 0.311 nan 8.230 nan 0.000 0.433 171 E N 0.286 120.608 120.200 0.203 0.000 2.072 171 E HA -0.239 4.111 4.350 0.001 0.000 0.191 171 E C 1.642 178.223 176.600 -0.031 0.000 0.985 171 E CA 1.425 57.829 56.400 0.008 0.000 0.801 171 E CB 0.126 29.737 29.700 -0.148 0.000 0.750 171 E HN 0.408 nan 8.360 nan 0.000 0.452 172 D N -0.150 120.181 120.400 -0.115 0.000 2.097 172 D HA -0.182 4.458 4.640 0.001 0.000 0.195 172 D C 1.770 178.007 176.300 -0.104 0.000 0.989 172 D CA 1.242 55.128 54.000 -0.189 0.000 0.827 172 D CB -0.501 40.072 40.800 -0.378 0.000 0.966 172 D HN 0.428 nan 8.370 nan 0.000 0.456 173 Y N 0.613 120.941 120.300 0.047 0.000 2.293 173 Y HA -0.148 4.402 4.550 0.000 0.000 0.291 173 Y C 2.819 178.752 175.900 0.055 0.000 1.137 173 Y CA 0.772 58.898 58.100 0.044 0.000 1.202 173 Y CB -0.073 38.411 38.460 0.040 0.000 0.990 173 Y HN -0.088 nan 8.280 nan 0.000 0.537 174 S N 0.458 116.298 115.700 0.233 0.000 2.368 174 S HA -0.198 4.272 4.470 0.001 0.000 0.225 174 S C 1.894 176.551 174.600 0.095 0.000 1.030 174 S CA 1.454 59.763 58.200 0.181 0.000 0.999 174 S CB -0.157 63.186 63.200 0.239 0.000 0.844 174 S HN 0.386 nan 8.310 nan 0.000 0.459 175 K N 0.736 121.168 120.400 0.054 0.000 2.097 175 K HA 0.088 4.408 4.320 0.001 0.000 0.205 175 K C 2.050 178.675 176.600 0.042 0.000 1.050 175 K CA 1.085 57.385 56.287 0.020 0.000 0.938 175 K CB -0.284 32.207 32.500 -0.016 0.000 0.718 175 K HN 0.418 nan 8.250 nan 0.000 0.442 176 A N 1.293 124.160 122.820 0.078 0.000 2.235 176 A HA -0.054 4.266 4.320 0.001 0.000 0.208 176 A C -0.003 177.631 177.584 0.083 0.000 1.172 176 A CA 0.327 52.419 52.037 0.092 0.000 0.786 176 A CB -0.232 18.865 19.000 0.161 0.000 0.804 176 A HN 0.421 nan 8.150 nan 0.000 0.479 177 N N -2.484 116.262 118.700 0.077 0.000 2.882 177 N HA -0.145 4.596 4.740 0.001 0.000 0.249 177 N C 0.184 175.729 175.510 0.059 0.000 1.079 177 N CA 0.858 53.944 53.050 0.061 0.000 0.800 177 N CB -1.870 36.645 38.487 0.047 0.000 1.124 177 N HN 0.772 nan 8.380 nan 0.000 0.557 178 A N 0.030 122.896 122.820 0.077 0.000 2.425 178 A HA 0.666 4.986 4.320 0.001 0.000 0.249 178 A C 1.371 178.976 177.584 0.035 0.000 1.084 178 A CA 0.630 52.694 52.037 0.045 0.000 0.781 178 A CB 0.563 19.591 19.000 0.047 0.000 1.019 178 A HN 0.396 nan 8.150 nan 0.000 0.490 179 A N 1.961 124.787 122.820 0.010 0.000 1.956 179 A HA 0.493 4.813 4.320 0.001 0.000 0.212 179 A C 0.798 178.359 177.584 -0.039 0.000 1.188 179 A CA 1.222 53.250 52.037 -0.015 0.000 0.675 179 A CB -0.071 18.923 19.000 -0.010 0.000 0.845 179 A HN 1.207 nan 8.150 nan 0.000 0.455 180 V N -1.829 118.069 119.914 -0.027 0.000 3.206 180 V HA 0.623 4.743 4.120 0.001 0.000 0.305 180 V C -1.580 174.492 176.094 -0.037 0.000 1.257 180 V CA -0.374 61.904 62.300 -0.037 0.000 1.057 180 V CB 2.275 34.087 31.823 -0.018 0.000 1.075 180 V HN 0.353 nan 8.190 nan 0.000 0.443 181 V N 2.768 122.660 119.914 -0.038 0.000 2.686 181 V HA 0.909 5.029 4.120 0.001 0.000 0.306 181 V C -0.925 175.184 176.094 0.025 0.000 1.065 181 V CA 0.103 62.386 62.300 -0.029 0.000 0.894 181 V CB 1.770 33.542 31.823 -0.084 0.000 1.004 181 V HN 1.179 nan 8.190 nan 0.000 0.424 182 E N 5.640 125.865 120.200 0.042 0.000 2.296 182 E HA 0.573 4.923 4.350 0.001 0.000 0.224 182 E C -0.484 176.163 176.600 0.078 0.000 0.949 182 E CA -0.660 55.790 56.400 0.084 0.000 0.879 182 E CB 1.235 30.986 29.700 0.085 0.000 1.922 182 E HN 0.426 nan 8.360 nan 0.000 0.437 183 M N -0.567 119.081 119.600 0.080 0.000 2.340 183 M HA 0.357 4.837 4.480 0.001 0.000 0.345 183 M C -0.301 176.021 176.300 0.037 0.000 1.008 183 M CA 0.250 55.587 55.300 0.061 0.000 0.987 183 M CB 0.706 33.341 32.600 0.058 0.000 1.598 183 M HN 0.487 nan 8.290 nan 0.000 0.569 184 E N -0.553 119.673 120.200 0.043 0.000 2.633 184 E HA 0.131 4.482 4.350 0.001 0.000 0.214 184 E C 1.212 177.861 176.600 0.082 0.000 0.898 184 E CA -0.087 56.327 56.400 0.023 0.000 1.422 184 E CB 0.344 29.983 29.700 -0.102 0.000 1.398 184 E HN 0.111 nan 8.360 nan 0.000 0.752 185 L N 1.444 122.706 121.223 0.064 0.000 2.012 185 L HA -0.081 4.259 4.340 0.001 0.000 0.210 185 L C 2.110 179.001 176.870 0.035 0.000 1.073 185 L CA 2.279 57.147 54.840 0.047 0.000 0.748 185 L CB -0.656 41.421 42.059 0.031 0.000 0.891 185 L HN 0.194 nan 8.230 nan 0.000 0.431 186 A N -1.978 120.860 122.820 0.031 0.000 1.933 186 A HA -0.209 4.111 4.320 0.001 0.000 0.218 186 A C 2.262 179.874 177.584 0.048 0.000 1.175 186 A CA 2.262 54.313 52.037 0.023 0.000 0.628 186 A CB -1.130 17.878 19.000 0.014 0.000 0.814 186 A HN 0.511 nan 8.150 nan 0.000 0.444 187 T N 0.037 114.640 114.554 0.081 0.000 2.821 187 T HA -0.117 4.233 4.350 0.001 0.000 0.267 187 T C 1.825 176.629 174.700 0.173 0.000 1.046 187 T CA 1.449 63.620 62.100 0.119 0.000 1.139 187 T CB -0.336 68.603 68.868 0.118 0.000 0.871 187 T HN 0.346 nan 8.240 nan 0.000 0.454 188 L N 0.959 122.284 121.223 0.170 0.000 2.017 188 L HA 0.036 4.376 4.340 0.001 0.000 0.208 188 L C 2.286 179.104 176.870 -0.087 0.000 1.073 188 L CA 1.769 56.556 54.840 -0.088 0.000 0.745 188 L CB -0.708 41.143 42.059 -0.347 0.000 0.894 188 L HN 0.240 nan 8.230 nan 0.000 0.432 189 M N -1.671 117.908 119.600 -0.036 0.000 2.065 189 M HA -0.226 4.255 4.480 0.001 0.000 0.259 189 M C 2.119 178.437 176.300 0.030 0.000 1.069 189 M CA 1.989 57.279 55.300 -0.016 0.000 1.110 189 M CB -0.575 32.021 32.600 -0.008 0.000 1.328 189 M HN 0.171 nan 8.290 nan 0.000 0.405 190 V N 0.663 120.612 119.914 0.057 0.000 2.295 190 V HA -0.266 3.854 4.120 0.001 0.000 0.246 190 V C 2.222 178.348 176.094 0.053 0.000 1.049 190 V CA 1.820 64.177 62.300 0.095 0.000 1.024 190 V CB -0.592 31.273 31.823 0.069 0.000 0.648 190 V HN 0.439 nan 8.190 nan 0.000 0.447 191 I N 0.599 121.193 120.570 0.041 0.000 2.226 191 I HA -0.179 3.991 4.170 0.001 0.000 0.245 191 I C 2.572 178.696 176.117 0.011 0.000 1.100 191 I CA 1.663 62.983 61.300 0.032 0.000 1.374 191 I CB -0.899 37.152 38.000 0.086 0.000 1.057 191 I HN 0.422 nan 8.210 nan 0.000 0.413 192 G N 0.243 109.037 108.800 -0.009 0.000 2.421 192 G HA2 -0.239 3.722 3.960 0.001 0.000 0.216 192 G HA3 -0.239 3.722 3.960 0.001 0.000 0.216 192 G C 1.640 176.550 174.900 0.017 0.000 1.171 192 G CA 1.425 46.512 45.100 -0.022 0.000 0.775 192 G HN 0.275 nan 8.290 nan 0.000 0.543 193 T N 1.515 116.102 114.554 0.055 0.000 2.684 193 T HA -0.077 4.274 4.350 0.001 0.000 0.267 193 T C 2.429 177.175 174.700 0.077 0.000 1.036 193 T CA 1.123 63.285 62.100 0.104 0.000 1.148 193 T CB -0.256 68.751 68.868 0.232 0.000 0.863 193 T HN 0.154 nan 8.240 nan 0.000 0.436 194 L N 0.167 121.409 121.223 0.031 0.000 2.131 194 L HA -0.022 4.318 4.340 0.001 0.000 0.210 194 L C 2.489 179.352 176.870 -0.012 0.000 1.092 194 L CA 1.034 55.857 54.840 -0.029 0.000 0.759 194 L CB -0.334 41.677 42.059 -0.080 0.000 0.903 194 L HN 0.055 nan 8.230 nan 0.000 0.435 195 R N 0.398 120.898 120.500 -0.000 0.000 2.359 195 R HA 0.102 4.442 4.340 0.001 0.000 0.231 195 R C 0.064 176.370 176.300 0.010 0.000 0.913 195 R CA -0.085 56.016 56.100 0.001 0.000 1.075 195 R CB 0.054 30.355 30.300 0.000 0.000 1.087 195 R HN 0.244 nan 8.270 nan 0.000 0.515 196 K N 0.373 120.785 120.400 0.020 0.000 3.096 196 K HA -0.124 4.196 4.320 0.001 0.000 0.266 196 K C -0.787 175.827 176.600 0.024 0.000 1.043 196 K CA 0.419 56.723 56.287 0.029 0.000 0.758 196 K CB -1.508 31.011 32.500 0.031 0.000 1.260 196 K HN -0.055 nan 8.250 nan 0.000 0.481 197 V N 1.134 121.053 119.914 0.009 0.000 2.495 197 V HA 0.197 4.318 4.120 0.001 0.000 0.298 197 V C 0.336 176.422 176.094 -0.013 0.000 1.031 197 V CA -0.801 61.492 62.300 -0.011 0.000 0.871 197 V CB 1.823 33.622 31.823 -0.041 0.000 0.988 197 V HN 0.130 nan 8.190 nan 0.000 0.432 198 K N 3.185 123.582 120.400 -0.005 0.000 2.339 198 K HA 0.477 4.797 4.320 0.001 0.000 0.286 198 K C 0.206 176.782 176.600 -0.041 0.000 1.050 198 K CA -0.147 56.142 56.287 0.002 0.000 0.956 198 K CB 0.914 33.439 32.500 0.041 0.000 0.990 198 K HN 0.897 nan 8.250 nan 0.000 0.475 199 T N -0.931 113.597 114.554 -0.043 0.000 2.930 199 T HA 0.803 5.153 4.350 0.001 0.000 0.290 199 T C 0.130 174.802 174.700 -0.047 0.000 1.052 199 T CA -0.898 61.155 62.100 -0.078 0.000 1.017 199 T CB 2.122 70.923 68.868 -0.112 0.000 1.137 199 T HN 0.615 nan 8.240 nan 0.000 0.511 200 G N -1.326 107.439 108.800 -0.058 0.000 2.649 200 G HA2 0.738 4.698 3.960 0.001 0.000 0.290 200 G HA3 0.738 4.698 3.960 0.001 0.000 0.290 200 G C -0.888 173.998 174.900 -0.023 0.000 1.426 200 G CA -0.537 44.552 45.100 -0.018 0.000 0.794 200 G HN 1.209 nan 8.290 nan 0.000 0.483 201 G N -0.949 107.857 108.800 0.011 0.000 2.759 201 G HA2 0.615 4.575 3.960 0.001 0.000 0.297 201 G HA3 0.615 4.575 3.960 0.001 0.000 0.297 201 G C -1.771 173.143 174.900 0.024 0.000 1.434 201 G CA -0.468 44.641 45.100 0.014 0.000 0.980 201 G HN 1.009 nan 8.290 nan 0.000 0.531 202 I N 1.673 122.251 120.570 0.014 0.000 2.499 202 I HA 0.708 4.878 4.170 0.001 0.000 0.288 202 I C -1.373 174.758 176.117 0.024 0.000 1.048 202 I CA -1.165 60.141 61.300 0.010 0.000 1.062 202 I CB 1.654 39.642 38.000 -0.020 0.000 1.238 202 I HN 0.384 nan 8.210 nan 0.000 0.426 203 L N 7.662 128.906 121.223 0.035 0.000 2.388 203 L HA 0.613 4.953 4.340 0.001 0.000 0.264 203 L C -0.860 176.034 176.870 0.040 0.000 0.998 203 L CA -0.757 54.108 54.840 0.042 0.000 0.817 203 L CB 2.412 44.502 42.059 0.051 0.000 1.338 203 L HN 0.540 nan 8.230 nan 0.000 0.414 204 I N 1.584 122.176 120.570 0.036 0.000 2.406 204 I HA 0.398 4.568 4.170 0.001 0.000 0.290 204 I C -0.480 175.661 176.117 0.039 0.000 0.999 204 I CA -0.803 60.517 61.300 0.032 0.000 1.124 204 I CB 1.791 39.800 38.000 0.015 0.000 1.289 204 I HN 0.263 nan 8.210 nan 0.000 0.441 205 V N 7.460 127.397 119.914 0.039 0.000 2.529 205 V HA 0.048 4.168 4.120 0.001 0.000 0.292 205 V C 0.614 176.731 176.094 0.040 0.000 1.028 205 V CA 0.167 62.492 62.300 0.041 0.000 1.074 205 V CB 0.771 32.608 31.823 0.022 0.000 0.958 205 V HN 0.880 nan 8.190 nan 0.000 0.481 206 D N 2.381 122.824 120.400 0.072 0.000 2.431 206 D HA 0.391 5.031 4.640 0.001 0.000 0.213 206 D C 0.470 176.827 176.300 0.096 0.000 1.130 206 D CA 0.634 54.653 54.000 0.032 0.000 0.834 206 D CB 1.058 41.881 40.800 0.038 0.000 0.985 206 D HN 0.749 nan 8.370 nan 0.000 0.504 207 G N -0.998 107.904 108.800 0.170 0.000 2.352 207 G HA2 0.282 4.242 3.960 0.001 0.000 0.283 207 G HA3 0.282 4.242 3.960 0.001 0.000 0.283 207 G C -1.857 173.171 174.900 0.214 0.000 1.308 207 G CA -0.348 44.906 45.100 0.257 0.000 0.892 207 G HN 0.386 nan 8.290 nan 0.000 0.504 208 C N 2.157 121.591 119.300 0.222 0.000 2.432 208 C HA 0.729 5.189 4.460 0.001 0.000 0.334 208 C C -1.183 173.615 174.990 -0.320 0.000 1.155 208 C CA -1.125 57.875 59.018 -0.031 0.000 1.335 208 C CB 1.425 29.168 27.740 0.005 0.000 1.964 208 C HN 0.594 nan 8.230 nan 0.000 0.444 209 P HA -0.118 nan 4.420 nan 0.000 0.221 209 P C 1.269 177.982 177.300 -0.978 0.000 1.145 209 P CA 1.574 63.630 63.100 -1.739 0.000 0.795 209 P CB -0.054 30.728 31.700 -1.531 0.000 0.775 210 F N 0.343 120.039 119.950 -0.425 0.000 2.502 210 F HA 0.012 4.539 4.527 0.000 0.000 0.298 210 F C 1.927 177.643 175.800 -0.141 0.000 1.111 210 F CA 0.538 58.394 58.000 -0.240 0.000 1.445 210 F CB -0.223 38.688 39.000 -0.148 0.000 1.081 210 F HN -0.114 nan 8.300 nan 0.000 0.558 211 K N -1.242 119.188 120.400 0.050 0.000 2.564 211 K HA 0.026 4.346 4.320 0.001 0.000 0.205 211 K C 0.616 177.360 176.600 0.240 0.000 1.053 211 K CA -0.344 56.022 56.287 0.131 0.000 1.072 211 K CB 0.123 32.706 32.500 0.137 0.000 0.822 211 K HN 0.106 nan 8.250 nan 0.000 0.497 212 W N 2.481 123.807 121.300 0.044 0.000 2.363 212 W HA -0.168 4.492 4.660 0.000 0.000 0.296 212 W C 1.525 178.068 176.519 0.040 0.000 1.212 212 W CA 1.405 58.769 57.345 0.032 0.000 1.260 212 W CB -0.705 28.735 29.460 -0.033 0.000 1.131 212 W HN 0.305 nan 8.180 nan 0.000 0.530 213 D N -0.261 120.297 120.400 0.264 0.000 2.378 213 D HA -0.173 4.468 4.640 0.001 0.000 0.222 213 D C 0.760 177.136 176.300 0.128 0.000 0.980 213 D CA 0.976 55.073 54.000 0.162 0.000 0.907 213 D CB -0.762 40.108 40.800 0.116 0.000 0.899 213 D HN 0.264 nan 8.370 nan 0.000 0.527 214 E N -0.723 119.565 120.200 0.146 0.000 2.558 214 E HA 0.332 4.682 4.350 0.001 0.000 0.205 214 E C 0.895 177.571 176.600 0.126 0.000 1.006 214 E CA 0.082 56.551 56.400 0.115 0.000 0.961 214 E CB 0.486 30.248 29.700 0.103 0.000 1.044 214 E HN 0.327 nan 8.360 nan 0.000 0.465 215 G N 2.580 111.472 108.800 0.153 0.000 2.153 215 G HA2 -0.295 3.666 3.960 0.001 0.000 0.252 215 G HA3 -0.295 3.666 3.960 0.001 0.000 0.252 215 G C 0.066 175.080 174.900 0.189 0.000 0.994 215 G CA 0.469 45.660 45.100 0.152 0.000 0.698 215 G HN 0.350 nan 8.290 nan 0.000 0.521 216 D N -0.119 120.425 120.400 0.239 0.000 2.545 216 D HA 0.480 5.120 4.640 0.001 0.000 0.227 216 D C -0.298 176.228 176.300 0.377 0.000 1.150 216 D CA -0.191 53.960 54.000 0.251 0.000 1.046 216 D CB -0.788 40.148 40.800 0.226 0.000 1.098 216 D HN 0.349 nan 8.370 nan 0.000 0.502 217 F N 1.647 121.651 119.950 0.090 0.000 2.639 217 F HA 0.259 4.786 4.527 0.001 0.000 0.320 217 F C -1.848 173.957 175.800 0.009 0.000 1.128 217 F CA -0.969 57.052 58.000 0.035 0.000 1.037 217 F CB 1.397 40.323 39.000 -0.124 0.000 1.288 217 F HN -0.158 nan 8.300 nan 0.000 0.463 218 D N 5.560 125.423 120.400 -0.895 0.000 2.329 218 D HA 0.238 4.878 4.640 0.001 0.000 0.232 218 D C 0.519 176.179 176.300 -1.065 0.000 1.088 218 D CA -0.221 53.353 54.000 -0.709 0.000 0.835 218 D CB 1.430 42.022 40.800 -0.348 0.000 1.078 218 D HN 0.568 nan 8.370 nan 0.000 0.495 219 N N 1.590 119.897 118.700 -0.656 0.000 2.381 219 N HA -0.066 4.674 4.740 0.001 0.000 0.182 219 N C -0.228 175.155 175.510 -0.212 0.000 1.025 219 N CA 0.781 53.634 53.050 -0.328 0.000 0.888 219 N CB 0.338 38.798 38.487 -0.046 0.000 0.965 219 N HN 0.409 nan 8.380 nan 0.000 0.438 220 N N 0.685 119.259 118.700 -0.210 0.000 2.314 220 N HA 0.290 5.030 4.740 0.001 0.000 0.294 220 N C -0.410 175.021 175.510 -0.132 0.000 1.029 220 N CA -0.368 52.606 53.050 -0.127 0.000 0.845 220 N CB 2.296 40.735 38.487 -0.080 0.000 1.321 220 N HN -0.049 nan 8.380 nan 0.000 0.481 221 L N 0.869 122.035 121.223 -0.094 0.000 2.452 221 L HA 0.225 4.566 4.340 0.001 0.000 0.267 221 L C 0.582 177.427 176.870 -0.042 0.000 1.188 221 L CA -0.802 53.995 54.840 -0.071 0.000 0.821 221 L CB 0.471 42.503 42.059 -0.045 0.000 1.102 221 L HN 0.146 nan 8.230 nan 0.000 0.470 222 V N 4.128 124.026 119.914 -0.027 0.000 2.452 222 V HA -0.072 4.048 4.120 0.001 0.000 0.286 222 V C -1.170 174.935 176.094 0.017 0.000 0.995 222 V CA -0.582 61.717 62.300 -0.002 0.000 1.116 222 V CB 0.229 32.058 31.823 0.010 0.000 0.954 222 V HN 0.733 nan 8.190 nan 0.000 0.473 223 P HA -0.261 nan 4.420 nan 0.000 0.216 223 P C 1.677 179.036 177.300 0.098 0.000 1.167 223 P CA 1.906 65.032 63.100 0.043 0.000 0.933 223 P CB -0.001 31.720 31.700 0.033 0.000 0.793 224 H N -1.216 117.850 119.070 -0.007 0.000 2.353 224 H HA -0.144 4.412 4.556 0.001 0.000 0.300 224 H C 2.068 177.395 175.328 -0.001 0.000 1.090 224 H CA 0.896 56.943 56.048 -0.002 0.000 1.327 224 H CB 0.082 29.844 29.762 0.001 0.000 1.383 224 H HN 0.032 nan 8.280 nan 0.000 0.508 225 Q N 0.580 120.373 119.800 -0.012 0.000 2.096 225 Q HA -0.142 4.198 4.340 0.001 0.000 0.204 225 Q C 2.554 178.523 176.000 -0.051 0.000 0.982 225 Q CA 0.887 56.638 55.803 -0.087 0.000 0.850 225 Q CB -0.557 28.160 28.738 -0.036 0.000 0.901 225 Q HN 0.416 nan 8.270 nan 0.000 0.422 226 L N 1.297 122.512 121.223 -0.013 0.000 2.046 226 L HA -0.172 4.169 4.340 0.001 0.000 0.208 226 L C 2.214 179.078 176.870 -0.011 0.000 1.077 226 L CA 2.127 56.960 54.840 -0.012 0.000 0.747 226 L CB -0.634 41.420 42.059 -0.008 0.000 0.896 226 L HN 0.273 nan 8.230 nan 0.000 0.432 227 E N -0.902 119.306 120.200 0.014 0.000 2.077 227 E HA -0.241 4.109 4.350 0.001 0.000 0.193 227 E C 1.874 178.476 176.600 0.004 0.000 0.989 227 E CA 1.212 57.630 56.400 0.029 0.000 0.800 227 E CB -0.061 29.697 29.700 0.097 0.000 0.746 227 E HN 0.552 nan 8.360 nan 0.000 0.452 228 N N 0.600 119.275 118.700 -0.042 0.000 2.069 228 N HA -0.200 4.540 4.740 0.001 0.000 0.191 228 N C 1.839 177.316 175.510 -0.055 0.000 1.031 228 N CA 1.462 54.465 53.050 -0.079 0.000 0.852 228 N CB -0.368 38.002 38.487 -0.195 0.000 1.018 228 N HN 0.317 nan 8.380 nan 0.000 0.423 229 M N 0.491 120.060 119.600 -0.053 0.000 2.117 229 M HA -0.080 4.400 4.480 0.001 0.000 0.262 229 M C 1.759 178.033 176.300 -0.043 0.000 1.065 229 M CA 1.342 56.616 55.300 -0.043 0.000 1.114 229 M CB -0.046 32.535 32.600 -0.031 0.000 1.361 229 M HN 0.028 nan 8.290 nan 0.000 0.408 230 I N 0.149 120.693 120.570 -0.042 0.000 2.286 230 I HA -0.318 3.852 4.170 0.001 0.000 0.248 230 I C 2.189 178.264 176.117 -0.070 0.000 1.115 230 I CA 1.276 62.541 61.300 -0.058 0.000 1.392 230 I CB -0.463 37.504 38.000 -0.056 0.000 1.065 230 I HN 0.317 nan 8.210 nan 0.000 0.418 231 K N 0.911 121.288 120.400 -0.037 0.000 2.057 231 K HA -0.108 4.212 4.320 0.001 0.000 0.206 231 K C 2.110 178.713 176.600 0.005 0.000 1.050 231 K CA 1.347 57.633 56.287 -0.003 0.000 0.935 231 K CB -0.150 32.375 32.500 0.041 0.000 0.715 231 K HN 0.275 nan 8.250 nan 0.000 0.439 232 I N 1.142 121.701 120.570 -0.019 0.000 2.179 232 I HA -0.303 3.867 4.170 0.001 0.000 0.242 232 I C 2.561 178.648 176.117 -0.050 0.000 1.088 232 I CA 1.150 62.432 61.300 -0.030 0.000 1.357 232 I CB -0.448 37.522 38.000 -0.050 0.000 1.051 232 I HN 0.163 nan 8.210 nan 0.000 0.409 233 A N 1.162 123.941 122.820 -0.070 0.000 1.851 233 A HA -0.182 4.138 4.320 0.001 0.000 0.216 233 A C 2.295 179.791 177.584 -0.147 0.000 1.195 233 A CA 1.545 53.520 52.037 -0.104 0.000 0.622 233 A CB -1.011 17.932 19.000 -0.095 0.000 0.831 233 A HN 0.371 nan 8.150 nan 0.000 0.444 234 L N -0.639 120.498 121.223 -0.143 0.000 2.083 234 L HA -0.137 4.204 4.340 0.001 0.000 0.209 234 L C 2.826 179.731 176.870 0.057 0.000 1.083 234 L CA 1.040 55.782 54.840 -0.163 0.000 0.752 234 L CB -0.855 40.910 42.059 -0.490 0.000 0.899 234 L HN 0.526 nan 8.230 nan 0.000 0.433 235 G N -0.392 108.486 108.800 0.130 0.000 2.418 235 G HA2 -0.246 3.714 3.960 0.001 0.000 0.217 235 G HA3 -0.246 3.714 3.960 0.001 0.000 0.217 235 G C 1.765 176.704 174.900 0.064 0.000 1.158 235 G CA 0.844 46.065 45.100 0.201 0.000 0.771 235 G HN 0.473 nan 8.290 nan 0.000 0.545 236 A N 0.021 122.820 122.820 -0.035 0.000 1.873 236 A HA -0.039 4.282 4.320 0.001 0.000 0.215 236 A C 2.579 180.084 177.584 -0.132 0.000 1.186 236 A CA 1.723 53.711 52.037 -0.081 0.000 0.616 236 A CB -0.989 17.946 19.000 -0.109 0.000 0.823 236 A HN 0.414 nan 8.150 nan 0.000 0.442 237 C N -0.822 118.304 119.300 -0.291 0.000 2.413 237 C HA 0.023 4.483 4.460 0.001 0.000 0.277 237 C C 3.292 178.113 174.990 -0.283 0.000 1.265 237 C CA 0.770 59.462 59.018 -0.543 0.000 1.752 237 C CB -1.419 25.467 27.740 -1.423 0.000 1.998 237 C HN 0.693 nan 8.230 nan 0.000 0.489 238 A N 0.732 123.543 122.820 -0.016 0.000 1.858 238 A HA -0.200 4.120 4.320 0.001 0.000 0.216 238 A C 2.187 179.852 177.584 0.134 0.000 1.190 238 A CA 1.689 53.879 52.037 0.255 0.000 0.617 238 A CB -0.498 18.710 19.000 0.346 0.000 0.827 238 A HN 0.675 nan 8.150 nan 0.000 0.443 239 K N -0.497 119.946 120.400 0.072 0.000 2.032 239 K HA -0.087 4.234 4.320 0.001 0.000 0.209 239 K C 1.867 178.504 176.600 0.062 0.000 1.048 239 K CA 1.554 57.871 56.287 0.051 0.000 0.927 239 K CB -0.417 32.095 32.500 0.019 0.000 0.712 239 K HN 0.471 nan 8.250 nan 0.000 0.441 240 L N 0.218 121.473 121.223 0.053 0.000 2.156 240 L HA -0.096 4.244 4.340 0.001 0.000 0.208 240 L C 2.498 179.502 176.870 0.223 0.000 1.095 240 L CA 0.680 55.588 54.840 0.115 0.000 0.770 240 L CB -0.413 41.686 42.059 0.067 0.000 0.914 240 L HN 0.182 nan 8.230 nan 0.000 0.439 241 A N -0.352 122.567 122.820 0.166 0.000 1.930 241 A HA -0.160 4.160 4.320 0.001 0.000 0.217 241 A C 2.355 180.078 177.584 0.232 0.000 1.175 241 A CA 2.029 54.200 52.037 0.223 0.000 0.627 241 A CB -0.786 18.371 19.000 0.262 0.000 0.815 241 A HN 0.341 nan 8.150 nan 0.000 0.443 242 T N 0.538 115.193 114.554 0.168 0.000 2.665 242 T HA -0.199 4.151 4.350 0.001 0.000 0.268 242 T C 1.877 176.634 174.700 0.095 0.000 1.035 242 T CA 1.918 64.088 62.100 0.117 0.000 1.151 242 T CB -0.284 68.631 68.868 0.078 0.000 0.862 242 T HN 0.600 nan 8.240 nan 0.000 0.438 243 K N 0.192 120.638 120.400 0.078 0.000 2.074 243 K HA -0.137 4.183 4.320 0.001 0.000 0.209 243 K C 2.053 178.589 176.600 -0.107 0.000 1.048 243 K CA 1.665 57.926 56.287 -0.043 0.000 0.926 243 K CB -0.359 32.068 32.500 -0.122 0.000 0.713 243 K HN 0.442 nan 8.250 nan 0.000 0.444 244 Y N 0.842 121.161 120.300 0.032 0.000 2.516 244 Y HA 0.064 4.614 4.550 0.000 0.000 0.291 244 Y C 1.418 177.339 175.900 0.036 0.000 1.131 244 Y CA 0.060 58.179 58.100 0.032 0.000 1.281 244 Y CB -0.305 38.177 38.460 0.036 0.000 1.013 244 Y HN 0.035 nan 8.280 nan 0.000 0.554 245 A N 0.000 122.922 122.820 0.170 0.000 2.254 245 A HA 0.000 4.320 4.320 0.001 0.000 0.244 245 A CA 0.000 52.105 52.037 0.114 0.000 0.836 245 A CB 0.000 19.063 19.000 0.105 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486