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 2vw4_1_A DATA FIRST_RESID 3 DATA SEQUENCE ADKLPHTKVT LVAPPQVHPH EQATKSGPKV VEFTMTIEEK KMVIDDKGTT DATA SEQUENCE LQAMTFNGSM PGPTLVVHEG DYVQLTLVNP ATNAMPHNVD FHGATGALGG DATA SEQUENCE AKLTNVNPGE QATLRFKADR SGTFVYHCAP EGMVPWHVVS GMSGTLMVLP DATA SEQUENCE RDGLKDPQGK PLHYDRAYTI GEFDLYIPKG PDGKYKDYAT LAESYGDTVQ DATA SEQUENCE VMRTLTPSHI VFNGKVGALT GANALTAKVG ETVLLIHSQA NRDTRPHLIG DATA SEQUENCE GHGDWVWETG KFANPPQRDL ETWFIRGGSA GAALYTFKQP GVYAYLNHNL DATA SEQUENCE IEAFELGAAG HIKVEGKWND DLMKQIKAPA PIP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.390 177.584 -0.323 0.000 1.274 3 A CA 0.000 51.664 52.037 -0.622 0.000 0.836 3 A CB 0.000 18.299 19.000 -1.168 0.000 0.831 4 D N 0.676 120.966 120.400 -0.184 0.000 2.371 4 D HA 0.042 4.687 4.640 0.009 0.000 0.221 4 D C 1.367 177.638 176.300 -0.048 0.000 0.986 4 D CA 0.793 54.743 54.000 -0.083 0.000 0.899 4 D CB 0.129 40.889 40.800 -0.066 0.000 0.902 4 D HN 0.577 nan 8.370 nan 0.000 0.530 5 K N -0.277 120.088 120.400 -0.059 0.000 2.379 5 K HA 0.158 4.483 4.320 0.009 0.000 0.194 5 K C 0.727 177.318 176.600 -0.015 0.000 1.031 5 K CA 0.032 56.301 56.287 -0.031 0.000 1.037 5 K CB 0.763 33.247 32.500 -0.028 0.000 0.824 5 K HN 0.066 nan 8.250 nan 0.000 0.516 6 L N 2.082 123.292 121.223 -0.023 0.000 2.399 6 L HA 0.272 4.618 4.340 0.009 0.000 0.266 6 L C -2.232 174.677 176.870 0.064 0.000 1.114 6 L CA -2.390 52.446 54.840 -0.007 0.000 0.804 6 L CB 0.361 42.386 42.059 -0.055 0.000 1.146 6 L HN -0.166 nan 8.230 nan 0.000 0.451 7 P HA 0.129 nan 4.420 nan 0.000 0.272 7 P C -1.209 176.162 177.300 0.118 0.000 1.223 7 P CA -0.064 63.090 63.100 0.090 0.000 0.784 7 P CB 0.408 32.125 31.700 0.029 0.000 0.923 8 H N -0.640 118.395 119.070 -0.060 0.000 2.463 8 H HA 0.606 5.167 4.556 0.009 0.000 0.332 8 H C 0.223 175.504 175.328 -0.078 0.000 1.127 8 H CA -0.123 55.881 56.048 -0.073 0.000 1.238 8 H CB 0.840 30.554 29.762 -0.079 0.000 1.478 8 H HN 0.315 nan 8.280 nan 0.000 0.499 9 T N -0.859 113.677 114.554 -0.030 0.000 2.893 9 T HA 0.623 4.978 4.350 0.009 0.000 0.291 9 T C -0.560 174.051 174.700 -0.149 0.000 1.028 9 T CA -1.156 60.900 62.100 -0.073 0.000 0.995 9 T CB 1.694 70.514 68.868 -0.081 0.000 1.051 9 T HN 0.246 nan 8.240 nan 0.000 0.470 10 K N 1.342 121.651 120.400 -0.153 0.000 2.244 10 K HA 0.715 5.040 4.320 0.009 0.000 0.260 10 K C -0.525 175.908 176.600 -0.279 0.000 0.951 10 K CA -0.850 55.305 56.287 -0.219 0.000 0.826 10 K CB 1.875 34.297 32.500 -0.130 0.000 1.108 10 K HN 0.666 nan 8.250 nan 0.000 0.433 11 V N 2.340 121.975 119.914 -0.464 0.000 2.459 11 V HA 0.384 4.510 4.120 0.009 0.000 0.295 11 V C 0.145 176.068 176.094 -0.285 0.000 1.029 11 V CA -0.654 61.367 62.300 -0.465 0.000 0.874 11 V CB 2.122 33.445 31.823 -0.834 0.000 0.985 11 V HN 0.963 nan 8.190 nan 0.000 0.438 12 T N 6.666 121.122 114.554 -0.164 0.000 2.728 12 T HA 0.506 4.861 4.350 0.009 0.000 0.296 12 T C 0.037 174.736 174.700 -0.002 0.000 0.940 12 T CA -0.165 61.904 62.100 -0.051 0.000 1.013 12 T CB 0.273 69.135 68.868 -0.010 0.000 0.912 12 T HN 0.323 nan 8.240 nan 0.000 0.484 13 L N 3.568 124.836 121.223 0.074 0.000 2.452 13 L HA 0.544 4.889 4.340 0.009 0.000 0.267 13 L C 0.540 177.508 176.870 0.163 0.000 1.188 13 L CA -0.543 54.399 54.840 0.170 0.000 0.821 13 L CB 0.513 42.691 42.059 0.198 0.000 1.102 13 L HN 0.429 nan 8.230 nan 0.000 0.470 14 V N -0.492 119.544 119.914 0.203 0.000 2.864 14 V HA 0.859 4.985 4.120 0.009 0.000 0.314 14 V C -0.033 176.148 176.094 0.145 0.000 1.073 14 V CA -0.957 61.437 62.300 0.158 0.000 0.956 14 V CB 1.644 33.563 31.823 0.160 0.000 1.023 14 V HN 0.827 nan 8.190 nan 0.000 0.435 15 A N 3.748 126.638 122.820 0.116 0.000 2.425 15 A HA 0.730 5.056 4.320 0.009 0.000 0.249 15 A C -2.267 175.382 177.584 0.108 0.000 1.084 15 A CA -1.300 50.799 52.037 0.104 0.000 0.781 15 A CB -0.536 18.513 19.000 0.081 0.000 1.019 15 A HN 0.852 nan 8.150 nan 0.000 0.490 16 P HA 0.057 nan 4.420 nan 0.000 0.267 16 P C -1.837 175.520 177.300 0.094 0.000 1.201 16 P CA -0.593 62.567 63.100 0.099 0.000 0.775 16 P CB 0.174 31.925 31.700 0.085 0.000 0.854 17 P HA 0.005 nan 4.420 nan 0.000 0.249 17 P C -0.096 177.347 177.300 0.239 0.000 1.229 17 P CA 0.606 63.793 63.100 0.145 0.000 0.788 17 P CB 0.399 32.158 31.700 0.098 0.000 1.072 18 Q N 0.188 120.107 119.800 0.197 0.000 2.443 18 Q HA 0.318 4.663 4.340 0.009 0.000 0.232 18 Q C 0.030 176.099 176.000 0.116 0.000 1.026 18 Q CA -0.281 55.618 55.803 0.161 0.000 0.924 18 Q CB 0.883 29.703 28.738 0.138 0.000 1.256 18 Q HN -0.080 nan 8.270 nan 0.000 0.519 19 V N 1.108 121.071 119.914 0.082 0.000 2.656 19 V HA 0.174 4.299 4.120 0.009 0.000 0.307 19 V C 0.051 176.206 176.094 0.101 0.000 1.051 19 V CA -0.995 61.340 62.300 0.059 0.000 0.893 19 V CB 1.633 33.462 31.823 0.011 0.000 0.999 19 V HN 0.873 nan 8.190 nan 0.000 0.426 20 H N 3.015 122.194 119.070 0.181 0.000 2.948 20 H HA 0.195 4.756 4.556 0.009 0.000 0.351 20 H C -2.606 172.885 175.328 0.271 0.000 1.079 20 H CA -1.648 54.515 56.048 0.191 0.000 1.407 20 H CB 0.290 30.164 29.762 0.187 0.000 1.373 20 H HN 0.317 nan 8.280 nan 0.000 0.605 21 P HA -0.002 nan 4.420 nan 0.000 0.264 21 P C -0.299 177.204 177.300 0.338 0.000 1.183 21 P CA 0.887 64.112 63.100 0.208 0.000 0.763 21 P CB 0.266 32.050 31.700 0.141 0.000 0.807 22 H N -0.290 118.852 119.070 0.120 0.000 3.003 22 H HA 0.407 4.969 4.556 0.009 0.000 0.327 22 H C -1.162 174.228 175.328 0.104 0.000 1.353 22 H CA -0.903 55.230 56.048 0.143 0.000 1.142 22 H CB 0.957 30.783 29.762 0.108 0.000 1.864 22 H HN 0.313 nan 8.280 nan 0.000 0.529 23 E N 0.896 121.238 120.200 0.235 0.000 2.313 23 E HA 0.134 4.490 4.350 0.009 0.000 0.272 23 E C 0.254 177.038 176.600 0.306 0.000 1.038 23 E CA -0.398 56.089 56.400 0.145 0.000 0.863 23 E CB 2.263 32.025 29.700 0.104 0.000 1.060 23 E HN 0.516 nan 8.360 nan 0.000 0.402 24 Q N 0.939 120.800 119.800 0.101 0.000 1.596 24 Q HA 0.192 4.537 4.340 0.009 0.000 0.516 24 Q C 0.189 176.287 176.000 0.165 0.000 0.916 24 Q CA -0.070 55.801 55.803 0.114 0.000 0.888 24 Q CB -0.183 28.469 28.738 -0.144 0.000 1.242 24 Q HN 0.606 nan 8.270 nan 0.000 0.383 25 A N 0.951 123.780 122.820 0.015 0.000 2.540 25 A HA 0.222 4.548 4.320 0.009 0.000 0.239 25 A C -0.062 177.485 177.584 -0.061 0.000 1.061 25 A CA 0.658 52.686 52.037 -0.015 0.000 0.758 25 A CB 0.133 19.106 19.000 -0.046 0.000 0.991 25 A HN 0.302 nan 8.150 nan 0.000 0.502 26 T N 0.995 115.471 114.554 -0.130 0.000 2.909 26 T HA 0.362 4.717 4.350 0.009 0.000 0.299 26 T C 0.861 175.477 174.700 -0.140 0.000 1.073 26 T CA -0.477 61.512 62.100 -0.185 0.000 0.999 26 T CB 1.481 70.110 68.868 -0.398 0.000 1.098 26 T HN 0.415 nan 8.240 nan 0.000 0.477 27 K N 1.633 121.969 120.400 -0.106 0.000 2.400 27 K HA 0.199 4.525 4.320 0.009 0.000 0.194 27 K C 1.308 177.860 176.600 -0.080 0.000 1.033 27 K CA 0.562 56.802 56.287 -0.079 0.000 1.021 27 K CB -0.156 32.309 32.500 -0.059 0.000 0.808 27 K HN 0.854 nan 8.250 nan 0.000 0.505 28 S N 0.160 115.798 115.700 -0.105 0.000 2.568 28 S HA 0.377 4.853 4.470 0.009 0.000 0.282 28 S C 0.791 175.343 174.600 -0.080 0.000 1.338 28 S CA -0.286 57.861 58.200 -0.089 0.000 1.045 28 S CB 1.124 64.264 63.200 -0.099 0.000 0.873 28 S HN 0.376 nan 8.310 nan 0.000 0.516 29 G N 1.452 110.223 108.800 -0.048 0.000 2.547 29 G HA2 0.558 4.524 3.960 0.009 0.000 0.291 29 G HA3 0.558 4.524 3.960 0.009 0.000 0.291 29 G C -2.882 172.008 174.900 -0.017 0.000 1.211 29 G CA -1.975 43.108 45.100 -0.029 0.000 0.950 29 G HN 0.621 nan 8.290 nan 0.000 0.504 30 P HA 0.178 nan 4.420 nan 0.000 0.265 30 P C -0.490 176.834 177.300 0.040 0.000 1.187 30 P CA 0.437 63.559 63.100 0.036 0.000 0.766 30 P CB 0.553 32.298 31.700 0.075 0.000 0.820 31 K N 0.933 121.355 120.400 0.037 0.000 2.443 31 K HA 0.488 4.813 4.320 0.009 0.000 0.251 31 K C -1.120 175.461 176.600 -0.031 0.000 0.972 31 K CA -1.118 55.161 56.287 -0.013 0.000 0.833 31 K CB 1.960 34.440 32.500 -0.034 0.000 1.317 31 K HN 0.022 nan 8.250 nan 0.000 0.441 32 V N 2.744 122.525 119.914 -0.220 0.000 2.405 32 V HA 0.112 4.238 4.120 0.009 0.000 0.264 32 V C -0.334 175.559 176.094 -0.335 0.000 1.048 32 V CA -0.571 61.501 62.300 -0.379 0.000 0.966 32 V CB 0.779 32.039 31.823 -0.938 0.000 1.015 32 V HN 0.394 nan 8.190 nan 0.000 0.477 33 V N 5.455 125.243 119.914 -0.211 0.000 2.350 33 V HA 0.343 4.469 4.120 0.009 0.000 0.276 33 V C 0.224 176.127 176.094 -0.319 0.000 1.028 33 V CA -0.658 61.493 62.300 -0.247 0.000 0.860 33 V CB 1.152 32.885 31.823 -0.150 0.000 0.990 33 V HN 0.874 nan 8.190 nan 0.000 0.453 34 E N 4.430 124.393 120.200 -0.395 0.000 2.197 34 E HA 0.608 4.964 4.350 0.009 0.000 0.281 34 E C -1.355 174.952 176.600 -0.490 0.000 0.995 34 E CA -0.231 55.999 56.400 -0.284 0.000 0.808 34 E CB 1.572 31.197 29.700 -0.126 0.000 1.093 34 E HN 0.539 nan 8.360 nan 0.000 0.394 35 F N 0.401 120.301 119.950 -0.083 0.000 2.593 35 F HA 0.452 4.985 4.527 0.009 0.000 0.320 35 F C 0.372 176.151 175.800 -0.035 0.000 1.060 35 F CA -0.803 57.155 58.000 -0.069 0.000 0.940 35 F CB 2.399 41.352 39.000 -0.078 0.000 1.268 35 F HN 0.193 nan 8.300 nan 0.000 0.475 36 T N 2.694 117.359 114.554 0.184 0.000 2.893 36 T HA 0.737 5.092 4.350 0.009 0.000 0.293 36 T C -1.072 173.701 174.700 0.121 0.000 1.027 36 T CA -0.516 61.657 62.100 0.123 0.000 0.988 36 T CB 0.838 69.752 68.868 0.076 0.000 1.043 36 T HN 0.572 nan 8.240 nan 0.000 0.461 37 M N 2.784 122.452 119.600 0.112 0.000 2.446 37 M HA 0.427 4.912 4.480 0.009 0.000 0.294 37 M C -0.956 175.423 176.300 0.130 0.000 1.158 37 M CA -0.739 54.638 55.300 0.127 0.000 0.899 37 M CB 2.880 35.560 32.600 0.133 0.000 1.687 37 M HN 0.532 nan 8.290 nan 0.000 0.455 38 T N 3.163 117.784 114.554 0.113 0.000 2.809 38 T HA 0.567 4.922 4.350 0.009 0.000 0.284 38 T C -0.164 174.554 174.700 0.030 0.000 0.992 38 T CA -0.520 61.620 62.100 0.067 0.000 0.957 38 T CB 0.775 69.670 68.868 0.045 0.000 0.942 38 T HN 0.429 nan 8.240 nan 0.000 0.439 39 I N 2.957 123.503 120.570 -0.040 0.000 2.588 39 I HA 0.199 4.375 4.170 0.009 0.000 0.283 39 I C 0.778 176.791 176.117 -0.173 0.000 1.119 39 I CA 0.156 61.330 61.300 -0.209 0.000 1.419 39 I CB 0.493 38.247 38.000 -0.410 0.000 1.394 39 I HN 0.587 nan 8.210 nan 0.000 0.562 40 E N 6.434 126.514 120.200 -0.201 0.000 2.255 40 E HA 0.289 4.644 4.350 0.009 0.000 0.256 40 E C -1.161 175.332 176.600 -0.178 0.000 0.887 40 E CA -0.647 55.667 56.400 -0.143 0.000 0.782 40 E CB 1.070 30.720 29.700 -0.084 0.000 1.214 40 E HN 0.529 nan 8.360 nan 0.000 0.417 41 E N 4.039 124.152 120.200 -0.146 0.000 2.289 41 E HA 0.254 4.609 4.350 0.009 0.000 0.278 41 E C -0.728 175.819 176.600 -0.088 0.000 1.032 41 E CA -0.099 56.222 56.400 -0.131 0.000 0.854 41 E CB 1.049 30.700 29.700 -0.083 0.000 1.046 41 E HN 0.409 nan 8.360 nan 0.000 0.409 42 K N 1.310 121.655 120.400 -0.092 0.000 2.578 42 K HA 0.335 4.660 4.320 0.009 0.000 0.269 42 K C -1.245 175.322 176.600 -0.054 0.000 0.941 42 K CA -1.079 55.172 56.287 -0.060 0.000 0.847 42 K CB 1.310 33.774 32.500 -0.059 0.000 1.397 42 K HN 0.118 nan 8.250 nan 0.000 0.422 43 K N 2.757 123.141 120.400 -0.028 0.000 2.339 43 K HA 0.255 4.580 4.320 0.009 0.000 0.286 43 K C -0.804 175.773 176.600 -0.038 0.000 1.050 43 K CA -0.047 56.230 56.287 -0.018 0.000 0.956 43 K CB 0.580 33.085 32.500 0.009 0.000 0.990 43 K HN 0.572 nan 8.250 nan 0.000 0.475 44 M N 3.342 122.908 119.600 -0.056 0.000 2.535 44 M HA 0.272 4.758 4.480 0.009 0.000 0.314 44 M C -0.842 175.410 176.300 -0.080 0.000 1.153 44 M CA -1.224 54.032 55.300 -0.073 0.000 0.924 44 M CB 2.260 34.798 32.600 -0.102 0.000 1.710 44 M HN 0.181 nan 8.290 nan 0.000 0.451 45 V N 3.581 123.451 119.914 -0.074 0.000 2.461 45 V HA 0.156 4.282 4.120 0.009 0.000 0.275 45 V C 0.595 176.624 176.094 -0.108 0.000 1.047 45 V CA -0.087 62.164 62.300 -0.081 0.000 0.955 45 V CB 0.934 32.725 31.823 -0.053 0.000 0.988 45 V HN 0.865 nan 8.190 nan 0.000 0.471 46 I N 0.712 121.187 120.570 -0.159 0.000 4.154 46 I HA 0.465 4.641 4.170 0.009 0.000 0.334 46 I C 0.228 176.239 176.117 -0.176 0.000 1.371 46 I CA 0.025 61.206 61.300 -0.199 0.000 1.110 46 I CB 0.370 38.187 38.000 -0.305 0.000 1.085 46 I HN 0.647 nan 8.210 nan 0.000 0.398 47 D N -0.401 119.923 120.400 -0.127 0.000 2.752 47 D HA 0.354 4.999 4.640 0.009 0.000 0.313 47 D C 0.457 176.748 176.300 -0.015 0.000 1.225 47 D CA 0.167 54.140 54.000 -0.045 0.000 0.976 47 D CB 0.494 41.311 40.800 0.029 0.000 1.443 47 D HN -0.099 nan 8.370 nan 0.000 0.515 48 D N -1.263 119.144 120.400 0.011 0.000 2.347 48 D HA -0.029 4.617 4.640 0.009 0.000 0.215 48 D C 1.227 177.540 176.300 0.022 0.000 0.976 48 D CA 1.225 55.233 54.000 0.013 0.000 0.884 48 D CB -0.446 40.363 40.800 0.016 0.000 0.915 48 D HN 0.504 nan 8.370 nan 0.000 0.526 49 K N -1.894 118.529 120.400 0.039 0.000 2.399 49 K HA 0.437 4.763 4.320 0.009 0.000 0.204 49 K C 1.396 178.023 176.600 0.044 0.000 1.023 49 K CA 0.405 56.721 56.287 0.050 0.000 1.127 49 K CB 0.402 32.950 32.500 0.079 0.000 0.856 49 K HN 0.378 nan 8.250 nan 0.000 0.514 50 G N 0.925 109.736 108.800 0.019 0.000 2.141 50 G HA2 -0.244 3.721 3.960 0.009 0.000 0.242 50 G HA3 -0.244 3.721 3.960 0.009 0.000 0.242 50 G C -0.007 174.891 174.900 -0.002 0.000 0.982 50 G CA 0.185 45.288 45.100 0.005 0.000 0.662 50 G HN 0.374 nan 8.290 nan 0.000 0.527 51 T N 1.816 116.361 114.554 -0.014 0.000 2.930 51 T HA 0.484 4.839 4.350 0.009 0.000 0.306 51 T C 0.899 175.528 174.700 -0.117 0.000 1.045 51 T CA 0.958 63.021 62.100 -0.062 0.000 1.134 51 T CB 1.211 69.961 68.868 -0.197 0.000 0.961 51 T HN 1.008 nan 8.240 nan 0.000 0.545 52 T N 0.825 115.329 114.554 -0.083 0.000 2.918 52 T HA 0.680 5.035 4.350 0.009 0.000 0.286 52 T C -0.751 173.910 174.700 -0.065 0.000 1.026 52 T CA -1.086 60.972 62.100 -0.070 0.000 1.031 52 T CB 1.351 70.210 68.868 -0.016 0.000 1.046 52 T HN 0.355 nan 8.240 nan 0.000 0.479 53 L N 1.766 122.949 121.223 -0.067 0.000 2.341 53 L HA 0.459 4.805 4.340 0.009 0.000 0.278 53 L C -0.238 176.635 176.870 0.006 0.000 1.005 53 L CA -0.483 54.339 54.840 -0.031 0.000 0.818 53 L CB 1.874 43.874 42.059 -0.098 0.000 1.259 53 L HN 0.634 nan 8.230 nan 0.000 0.418 54 Q N 4.417 124.262 119.800 0.074 0.000 2.431 54 Q HA 0.403 4.748 4.340 0.009 0.000 0.234 54 Q C -0.330 175.654 176.000 -0.026 0.000 1.203 54 Q CA 0.055 55.893 55.803 0.059 0.000 0.902 54 Q CB 0.788 29.607 28.738 0.135 0.000 1.455 54 Q HN 0.765 nan 8.270 nan 0.000 0.515 55 A N 3.480 126.248 122.820 -0.087 0.000 2.282 55 A HA 0.800 5.126 4.320 0.009 0.000 0.319 55 A C -0.167 177.284 177.584 -0.223 0.000 1.121 55 A CA -0.467 51.473 52.037 -0.162 0.000 0.836 55 A CB 0.967 19.867 19.000 -0.166 0.000 1.146 55 A HN 0.699 nan 8.150 nan 0.000 0.494 56 M N 1.501 120.929 119.600 -0.288 0.000 2.267 56 M HA 0.421 4.907 4.480 0.009 0.000 0.289 56 M C -0.607 175.494 176.300 -0.331 0.000 1.043 56 M CA -0.281 54.813 55.300 -0.344 0.000 0.928 56 M CB 2.588 34.911 32.600 -0.462 0.000 1.613 56 M HN 0.903 nan 8.290 nan 0.000 0.450 57 T N -0.641 113.708 114.554 -0.342 0.000 2.903 57 T HA 0.698 5.054 4.350 0.009 0.000 0.299 57 T C -0.931 173.574 174.700 -0.325 0.000 1.093 57 T CA -0.673 61.268 62.100 -0.265 0.000 1.002 57 T CB 1.212 69.991 68.868 -0.149 0.000 1.127 57 T HN 0.284 nan 8.240 nan 0.000 0.488 58 F N 2.318 122.244 119.950 -0.040 0.000 2.424 58 F HA 0.425 4.958 4.527 0.009 0.000 0.356 58 F C 1.295 177.103 175.800 0.013 0.000 1.110 58 F CA -0.258 57.747 58.000 0.008 0.000 1.161 58 F CB 0.440 39.514 39.000 0.125 0.000 1.115 58 F HN 0.750 nan 8.300 nan 0.000 0.507 59 N N 2.081 120.881 118.700 0.166 0.000 2.741 59 N HA -0.207 4.538 4.740 0.009 0.000 0.251 59 N C 1.031 176.576 175.510 0.058 0.000 1.112 59 N CA 1.330 54.446 53.050 0.110 0.000 0.750 59 N CB -1.195 37.377 38.487 0.141 0.000 1.119 59 N HN 1.086 nan 8.380 nan 0.000 0.561 60 G N -2.281 106.528 108.800 0.015 0.000 2.184 60 G HA2 -0.280 3.686 3.960 0.009 0.000 0.264 60 G HA3 -0.280 3.686 3.960 0.009 0.000 0.264 60 G C 0.027 174.916 174.900 -0.020 0.000 0.975 60 G CA 1.090 46.180 45.100 -0.016 0.000 0.642 60 G HN 1.465 nan 8.290 nan 0.000 0.536 61 S N -0.964 114.738 115.700 0.003 0.000 2.566 61 S HA 0.848 5.323 4.470 0.009 0.000 0.298 61 S C -0.439 174.131 174.600 -0.049 0.000 1.083 61 S CA -0.866 57.327 58.200 -0.012 0.000 0.978 61 S CB 2.235 65.457 63.200 0.036 0.000 1.073 61 S HN 0.345 nan 8.310 nan 0.000 0.491 62 M N 3.134 122.653 119.600 -0.134 0.000 2.114 62 M HA 0.438 4.923 4.480 0.009 0.000 0.332 62 M C -2.472 173.807 176.300 -0.036 0.000 1.014 62 M CA -2.102 53.024 55.300 -0.290 0.000 0.956 62 M CB 2.176 34.323 32.600 -0.755 0.000 1.551 62 M HN 0.545 nan 8.290 nan 0.000 0.427 63 P HA 0.165 nan 4.420 nan 0.000 0.275 63 P C 0.123 177.519 177.300 0.159 0.000 1.266 63 P CA -0.205 63.080 63.100 0.308 0.000 0.793 63 P CB 0.386 32.244 31.700 0.263 0.000 1.074 64 G N 0.478 109.397 108.800 0.197 0.000 2.732 64 G HA2 0.232 4.198 3.960 0.009 0.000 0.244 64 G HA3 0.232 4.198 3.960 0.009 0.000 0.244 64 G C -2.220 172.799 174.900 0.198 0.000 1.226 64 G CA -0.784 44.471 45.100 0.259 0.000 0.860 64 G HN 0.430 nan 8.290 nan 0.000 0.583 65 P HA 0.134 nan 4.420 nan 0.000 0.272 65 P C -0.060 177.361 177.300 0.200 0.000 1.230 65 P CA -0.061 63.148 63.100 0.181 0.000 0.788 65 P CB 0.614 32.420 31.700 0.177 0.000 0.949 66 T N 2.531 117.175 114.554 0.150 0.000 2.832 66 T HA 0.316 4.672 4.350 0.009 0.000 0.296 66 T C 0.153 174.929 174.700 0.127 0.000 0.968 66 T CA 0.017 62.188 62.100 0.118 0.000 1.107 66 T CB -0.123 68.766 68.868 0.034 0.000 0.916 66 T HN 0.136 nan 8.240 nan 0.000 0.517 67 L N 4.378 125.633 121.223 0.052 0.000 2.282 67 L HA 0.510 4.855 4.340 0.009 0.000 0.288 67 L C -0.309 176.575 176.870 0.024 0.000 1.033 67 L CA -0.328 54.456 54.840 -0.093 0.000 0.807 67 L CB 1.569 43.219 42.059 -0.681 0.000 1.209 67 L HN 0.381 nan 8.230 nan 0.000 0.423 68 V N 4.478 124.556 119.914 0.273 0.000 2.448 68 V HA 0.801 4.927 4.120 0.009 0.000 0.295 68 V C -0.070 176.136 176.094 0.186 0.000 1.025 68 V CA -0.665 61.635 62.300 0.000 0.000 0.859 68 V CB 1.817 33.331 31.823 -0.515 0.000 0.988 68 V HN 0.575 nan 8.190 nan 0.000 0.431 69 V N 1.818 121.746 119.914 0.022 0.000 3.105 69 V HA 0.736 4.861 4.120 0.009 0.000 0.311 69 V C -1.061 174.927 176.094 -0.177 0.000 1.287 69 V CA -0.927 61.394 62.300 0.035 0.000 1.066 69 V CB 2.257 34.125 31.823 0.076 0.000 1.105 69 V HN 0.827 nan 8.190 nan 0.000 0.462 70 H N -0.332 118.766 119.070 0.046 0.000 2.573 70 H HA 0.556 5.117 4.556 0.009 0.000 0.351 70 H C -0.267 175.063 175.328 0.002 0.000 1.163 70 H CA -0.237 55.832 56.048 0.034 0.000 1.205 70 H CB 1.482 31.260 29.762 0.027 0.000 1.605 70 H HN 0.933 nan 8.280 nan 0.000 0.525 71 E N 1.019 121.296 120.200 0.127 0.000 2.558 71 E HA 0.075 4.431 4.350 0.009 0.000 0.255 71 E C 0.626 177.232 176.600 0.010 0.000 0.968 71 E CA 1.089 57.521 56.400 0.054 0.000 0.939 71 E CB -0.020 29.722 29.700 0.071 0.000 0.921 71 E HN 0.940 nan 8.360 nan 0.000 0.477 72 G N 4.074 112.828 108.800 -0.076 0.000 2.234 72 G HA2 -0.225 3.740 3.960 0.009 0.000 0.235 72 G HA3 -0.225 3.740 3.960 0.009 0.000 0.235 72 G C 0.003 174.780 174.900 -0.206 0.000 0.997 72 G CA 0.127 45.146 45.100 -0.134 0.000 0.623 72 G HN 0.647 nan 8.290 nan 0.000 0.514 73 D N -0.107 120.212 120.400 -0.134 0.000 2.361 73 D HA 0.484 5.130 4.640 0.009 0.000 0.239 73 D C 0.032 176.125 176.300 -0.346 0.000 1.200 73 D CA 0.441 54.373 54.000 -0.113 0.000 0.915 73 D CB 0.253 41.040 40.800 -0.022 0.000 1.170 73 D HN 0.246 nan 8.370 nan 0.000 0.444 74 Y N -0.574 119.609 120.300 -0.195 0.000 2.352 74 Y HA 0.348 4.904 4.550 0.009 0.000 0.339 74 Y C 0.177 175.842 175.900 -0.392 0.000 0.992 74 Y CA -0.923 56.997 58.100 -0.300 0.000 1.100 74 Y CB 1.426 39.738 38.460 -0.248 0.000 1.192 74 Y HN -0.068 nan 8.280 nan 0.000 0.458 75 V N 3.838 123.401 119.914 -0.586 0.000 2.432 75 V HA 0.283 4.409 4.120 0.009 0.000 0.275 75 V C -0.370 175.434 176.094 -0.484 0.000 1.043 75 V CA -0.649 61.281 62.300 -0.617 0.000 0.925 75 V CB 1.323 32.381 31.823 -1.275 0.000 0.985 75 V HN 0.754 nan 8.190 nan 0.000 0.466 76 Q N 4.280 123.968 119.800 -0.186 0.000 2.394 76 Q HA 0.544 4.890 4.340 0.009 0.000 0.261 76 Q C -1.486 174.520 176.000 0.010 0.000 1.023 76 Q CA -0.640 55.102 55.803 -0.101 0.000 0.720 76 Q CB 1.599 30.291 28.738 -0.078 0.000 1.241 76 Q HN 0.713 nan 8.270 nan 0.000 0.483 77 L N 3.233 124.465 121.223 0.016 0.000 2.296 77 L HA 0.557 4.903 4.340 0.009 0.000 0.286 77 L C -0.874 176.053 176.870 0.095 0.000 1.023 77 L CA 0.220 55.115 54.840 0.092 0.000 0.812 77 L CB 1.994 44.113 42.059 0.100 0.000 1.223 77 L HN 0.485 nan 8.230 nan 0.000 0.421 78 T N 6.492 121.104 114.554 0.096 0.000 2.728 78 T HA 0.438 4.793 4.350 0.009 0.000 0.296 78 T C -0.584 174.177 174.700 0.100 0.000 0.940 78 T CA -0.050 62.101 62.100 0.085 0.000 1.013 78 T CB 0.505 69.412 68.868 0.064 0.000 0.912 78 T HN 0.469 nan 8.240 nan 0.000 0.484 79 L N 6.141 127.430 121.223 0.109 0.000 2.287 79 L HA 0.626 4.972 4.340 0.009 0.000 0.287 79 L C -0.904 176.030 176.870 0.107 0.000 1.022 79 L CA -0.431 54.487 54.840 0.130 0.000 0.814 79 L CB 1.068 43.226 42.059 0.165 0.000 1.217 79 L HN 0.386 nan 8.230 nan 0.000 0.420 80 V N 4.648 124.619 119.914 0.096 0.000 2.417 80 V HA 0.467 4.593 4.120 0.009 0.000 0.291 80 V C -0.334 175.795 176.094 0.059 0.000 1.024 80 V CA -0.675 61.667 62.300 0.070 0.000 0.861 80 V CB 1.521 33.378 31.823 0.057 0.000 0.985 80 V HN 0.765 nan 8.190 nan 0.000 0.436 81 N N 6.327 125.064 118.700 0.063 0.000 2.707 81 N HA 0.427 5.172 4.740 0.009 0.000 0.235 81 N C -2.822 172.720 175.510 0.052 0.000 1.028 81 N CA -2.080 51.009 53.050 0.065 0.000 0.906 81 N CB 1.475 40.038 38.487 0.127 0.000 1.131 81 N HN 0.286 nan 8.380 nan 0.000 0.509 82 P HA 0.022 nan 4.420 nan 0.000 0.267 82 P C 0.191 177.509 177.300 0.031 0.000 1.201 82 P CA 0.024 63.140 63.100 0.027 0.000 0.775 82 P CB 0.670 32.379 31.700 0.014 0.000 0.854 83 A N 2.064 124.899 122.820 0.026 0.000 2.121 83 A HA -0.129 4.196 4.320 0.009 0.000 0.218 83 A C 1.756 179.353 177.584 0.022 0.000 1.154 83 A CA 1.982 54.033 52.037 0.025 0.000 0.679 83 A CB -1.599 17.413 19.000 0.020 0.000 0.795 83 A HN 0.639 nan 8.150 nan 0.000 0.458 84 T N -1.729 112.837 114.554 0.019 0.000 3.035 84 T HA -0.016 4.339 4.350 0.009 0.000 0.268 84 T C 0.740 175.451 174.700 0.018 0.000 1.109 84 T CA 0.311 62.420 62.100 0.015 0.000 1.119 84 T CB -0.415 68.458 68.868 0.009 0.000 0.900 84 T HN 0.312 nan 8.240 nan 0.000 0.503 85 N N 1.225 119.941 118.700 0.027 0.000 2.503 85 N HA 0.534 5.279 4.740 0.009 0.000 0.267 85 N C 1.035 176.573 175.510 0.047 0.000 1.214 85 N CA 0.261 53.337 53.050 0.044 0.000 0.959 85 N CB 1.265 39.802 38.487 0.083 0.000 1.142 85 N HN 0.308 nan 8.380 nan 0.000 0.455 86 A N 1.131 123.979 122.820 0.047 0.000 2.095 86 A HA 0.176 4.502 4.320 0.009 0.000 0.212 86 A C 0.508 178.100 177.584 0.014 0.000 1.162 86 A CA 0.709 52.766 52.037 0.032 0.000 0.753 86 A CB 0.152 19.174 19.000 0.037 0.000 0.840 86 A HN 0.487 nan 8.150 nan 0.000 0.468 87 M N 0.336 119.932 119.600 -0.007 0.000 2.644 87 M HA 0.413 4.899 4.480 0.009 0.000 0.316 87 M C -2.854 173.263 176.300 -0.304 0.000 1.200 87 M CA -2.829 52.386 55.300 -0.142 0.000 0.944 87 M CB 1.119 33.590 32.600 -0.215 0.000 1.691 87 M HN -0.098 nan 8.290 nan 0.000 0.471 88 P HA 0.336 nan 4.420 nan 0.000 0.276 88 P C -1.048 175.929 177.300 -0.539 0.000 1.244 88 P CA 0.126 63.069 63.100 -0.261 0.000 0.801 88 P CB 1.030 32.649 31.700 -0.134 0.000 1.006 89 H N 0.278 119.352 119.070 0.005 0.000 2.966 89 H HA 0.450 5.012 4.556 0.010 0.000 0.330 89 H C -0.056 175.281 175.328 0.014 0.000 1.292 89 H CA -0.309 55.737 56.048 -0.005 0.000 1.127 89 H CB 2.108 31.862 29.762 -0.013 0.000 1.863 89 H HN 0.560 nan 8.280 nan 0.000 0.543 90 N N -0.920 117.892 118.700 0.187 0.000 3.449 90 N HA 0.421 5.166 4.740 0.009 0.000 0.312 90 N C -1.822 173.819 175.510 0.219 0.000 1.557 90 N CA -0.713 52.431 53.050 0.158 0.000 0.864 90 N CB 1.816 40.355 38.487 0.086 0.000 1.799 90 N HN 0.359 nan 8.380 nan 0.000 0.554 91 V N -0.466 119.538 119.914 0.149 0.000 2.808 91 V HA 0.532 4.658 4.120 0.009 0.000 0.308 91 V C -1.828 174.233 176.094 -0.056 0.000 1.099 91 V CA -0.554 61.780 62.300 0.057 0.000 0.920 91 V CB 1.779 33.569 31.823 -0.055 0.000 1.014 91 V HN 0.908 nan 8.190 nan 0.000 0.425 92 D N 5.552 125.814 120.400 -0.230 0.000 2.453 92 D HA 0.355 5.001 4.640 0.009 0.000 0.238 92 D C -1.107 174.973 176.300 -0.367 0.000 1.088 92 D CA -0.175 53.670 54.000 -0.258 0.000 0.854 92 D CB 0.841 41.409 40.800 -0.387 0.000 1.076 92 D HN 0.288 nan 8.370 nan 0.000 0.533 93 F N 3.000 122.812 119.950 -0.230 0.000 2.390 93 F HA 0.238 4.771 4.527 0.009 0.000 0.361 93 F C 1.894 177.589 175.800 -0.174 0.000 1.124 93 F CA -0.402 57.441 58.000 -0.260 0.000 1.149 93 F CB 0.970 39.615 39.000 -0.592 0.000 1.160 93 F HN 0.517 nan 8.300 nan 0.000 0.501 94 H N 2.055 121.124 119.070 -0.001 0.000 2.489 94 H HA -0.093 4.468 4.556 0.010 0.000 0.293 94 H C 2.061 177.344 175.328 -0.074 0.000 1.066 94 H CA 0.484 56.563 56.048 0.052 0.000 1.305 94 H CB 0.338 30.227 29.762 0.213 0.000 1.386 94 H HN 0.898 nan 8.280 nan 0.000 0.551 95 G N 0.171 108.841 108.800 -0.216 0.000 2.744 95 G HA2 0.177 4.143 3.960 0.009 0.000 0.211 95 G HA3 0.177 4.143 3.960 0.009 0.000 0.211 95 G C 0.472 174.977 174.900 -0.659 0.000 1.143 95 G CA 0.392 44.901 45.100 -0.986 0.000 0.788 95 G HN 0.345 nan 8.290 nan 0.000 0.534 96 A N -0.560 121.871 122.820 -0.649 0.000 2.294 96 A HA 0.749 5.074 4.320 0.009 0.000 0.330 96 A C -0.260 177.139 177.584 -0.309 0.000 1.133 96 A CA -0.344 51.260 52.037 -0.721 0.000 0.836 96 A CB 1.163 19.348 19.000 -1.358 0.000 1.190 96 A HN 0.035 nan 8.150 nan 0.000 0.492 97 T N 0.807 115.252 114.554 -0.182 0.000 2.791 97 T HA 0.669 5.024 4.350 0.009 0.000 0.288 97 T C 0.111 174.779 174.700 -0.054 0.000 0.999 97 T CA 0.609 62.656 62.100 -0.089 0.000 0.952 97 T CB 0.763 69.605 68.868 -0.044 0.000 0.938 97 T HN 2.159 nan 8.240 nan 0.000 0.444 98 G N 1.987 110.759 108.800 -0.047 0.000 2.515 98 G HA2 0.415 4.380 3.960 0.009 0.000 0.686 98 G HA3 0.415 4.380 3.960 0.009 0.000 0.686 98 G C 0.142 175.031 174.900 -0.018 0.000 1.274 98 G CA -0.291 44.797 45.100 -0.020 0.000 0.874 98 G HN 1.742 nan 8.290 nan 0.000 0.631 99 A N -0.396 122.422 122.820 -0.003 0.000 2.687 99 A HA 0.102 4.428 4.320 0.009 0.000 0.299 99 A C 1.416 179.001 177.584 0.002 0.000 1.497 99 A CA 1.523 53.563 52.037 0.006 0.000 0.751 99 A CB -1.971 17.038 19.000 0.016 0.000 1.048 99 A HN 2.570 nan 8.150 nan 0.000 0.464 100 L N -3.884 117.337 121.223 -0.003 0.000 3.678 100 L HA -0.274 4.072 4.340 0.009 0.000 0.425 100 L C 1.625 178.486 176.870 -0.015 0.000 1.240 100 L CA 0.810 55.649 54.840 -0.002 0.000 0.876 100 L CB -2.063 40.002 42.059 0.012 0.000 1.766 100 L HN 2.376 nan 8.230 nan 0.000 0.917 101 G N -1.760 107.018 108.800 -0.037 0.000 2.162 101 G HA2 0.012 3.978 3.960 0.009 0.000 0.260 101 G HA3 0.012 3.978 3.960 0.009 0.000 0.260 101 G C 1.102 175.974 174.900 -0.046 0.000 0.976 101 G CA 0.648 45.708 45.100 -0.068 0.000 0.655 101 G HN 1.857 nan 8.290 nan 0.000 0.533 102 G N -1.328 107.468 108.800 -0.006 0.000 2.231 102 G HA2 0.191 4.156 3.960 0.009 0.000 0.206 102 G HA3 0.191 4.156 3.960 0.009 0.000 0.206 102 G C 1.622 176.558 174.900 0.060 0.000 0.996 102 G CA 1.183 46.313 45.100 0.050 0.000 0.645 102 G HN 1.953 nan 8.290 nan 0.000 0.498 103 A N 0.544 123.383 122.820 0.032 0.000 1.948 103 A HA 0.020 4.345 4.320 0.009 0.000 0.220 103 A C 1.996 179.602 177.584 0.037 0.000 1.177 103 A CA 2.500 54.557 52.037 0.033 0.000 0.636 103 A CB -0.425 18.583 19.000 0.014 0.000 0.815 103 A HN 0.520 nan 8.150 nan 0.000 0.449 104 K N -0.810 119.608 120.400 0.030 0.000 2.362 104 K HA 0.086 4.412 4.320 0.009 0.000 0.200 104 K C 1.044 177.665 176.600 0.035 0.000 1.046 104 K CA 0.754 57.058 56.287 0.028 0.000 0.952 104 K CB -0.153 32.360 32.500 0.022 0.000 0.753 104 K HN 0.532 nan 8.250 nan 0.000 0.466 105 L N -0.356 120.895 121.223 0.047 0.000 2.693 105 L HA 0.100 4.446 4.340 0.009 0.000 0.235 105 L C 0.790 177.699 176.870 0.065 0.000 1.127 105 L CA 0.186 55.057 54.840 0.053 0.000 0.914 105 L CB 0.858 42.953 42.059 0.059 0.000 1.193 105 L HN 0.118 nan 8.230 nan 0.000 0.502 106 T N -5.085 109.513 114.554 0.072 0.000 3.339 106 T HA 0.220 4.576 4.350 0.009 0.000 0.292 106 T C 0.395 175.144 174.700 0.082 0.000 1.012 106 T CA -0.513 61.640 62.100 0.089 0.000 0.937 106 T CB -0.282 68.659 68.868 0.122 0.000 1.164 106 T HN -0.064 nan 8.240 nan 0.000 0.509 107 N N 3.139 121.874 118.700 0.058 0.000 2.406 107 N HA 0.271 5.017 4.740 0.009 0.000 0.265 107 N C -0.188 175.350 175.510 0.047 0.000 1.203 107 N CA 0.110 53.187 53.050 0.044 0.000 0.945 107 N CB 1.502 40.002 38.487 0.022 0.000 1.165 107 N HN 0.526 nan 8.380 nan 0.000 0.485 108 V N 0.717 120.668 119.914 0.062 0.000 2.378 108 V HA 0.454 4.580 4.120 0.009 0.000 0.288 108 V C 0.220 176.347 176.094 0.055 0.000 1.016 108 V CA -1.249 61.091 62.300 0.067 0.000 0.840 108 V CB 1.407 33.285 31.823 0.092 0.000 0.994 108 V HN 0.318 nan 8.190 nan 0.000 0.431 109 N N 4.555 123.276 118.700 0.034 0.000 2.424 109 N HA 0.406 5.151 4.740 0.009 0.000 0.257 109 N C -2.688 172.848 175.510 0.043 0.000 1.250 109 N CA -1.504 51.560 53.050 0.023 0.000 0.946 109 N CB 0.760 39.254 38.487 0.011 0.000 1.175 109 N HN 0.446 nan 8.380 nan 0.000 0.477 110 P HA 0.058 nan 4.420 nan 0.000 0.264 110 P C 0.685 178.007 177.300 0.036 0.000 1.193 110 P CA 0.755 63.885 63.100 0.050 0.000 0.763 110 P CB 0.252 31.976 31.700 0.040 0.000 0.810 111 G N 1.623 110.446 108.800 0.038 0.000 2.175 111 G HA2 -0.201 3.765 3.960 0.009 0.000 0.244 111 G HA3 -0.201 3.765 3.960 0.009 0.000 0.244 111 G C -0.040 174.879 174.900 0.032 0.000 0.982 111 G CA -0.263 44.855 45.100 0.030 0.000 0.641 111 G HN 0.540 nan 8.290 nan 0.000 0.527 112 E N -0.210 120.014 120.200 0.040 0.000 2.281 112 E HA 0.671 5.027 4.350 0.009 0.000 0.262 112 E C 0.076 176.706 176.600 0.050 0.000 0.933 112 E CA -0.709 55.715 56.400 0.041 0.000 0.809 112 E CB 1.338 31.062 29.700 0.040 0.000 1.242 112 E HN 0.550 nan 8.360 nan 0.000 0.418 113 Q N -0.287 119.542 119.800 0.049 0.000 2.462 113 Q HA 0.829 5.175 4.340 0.009 0.000 0.285 113 Q C -1.825 174.209 176.000 0.057 0.000 1.035 113 Q CA -1.155 54.683 55.803 0.058 0.000 0.799 113 Q CB 2.124 30.893 28.738 0.052 0.000 1.452 113 Q HN 0.480 nan 8.270 nan 0.000 0.404 114 A N 0.695 123.556 122.820 0.068 0.000 2.556 114 A HA 0.840 5.166 4.320 0.009 0.000 0.294 114 A C -1.177 176.450 177.584 0.072 0.000 1.091 114 A CA -0.658 51.419 52.037 0.066 0.000 0.704 114 A CB 2.374 21.418 19.000 0.072 0.000 1.300 114 A HN 0.627 nan 8.150 nan 0.000 0.406 115 T N 1.404 115.996 114.554 0.064 0.000 2.840 115 T HA 0.548 4.904 4.350 0.009 0.000 0.287 115 T C -1.038 173.702 174.700 0.066 0.000 0.991 115 T CA -0.183 61.955 62.100 0.063 0.000 0.964 115 T CB 0.975 69.871 68.868 0.046 0.000 0.954 115 T HN 0.753 nan 8.240 nan 0.000 0.438 116 L N 3.111 124.383 121.223 0.081 0.000 2.346 116 L HA 0.737 5.082 4.340 0.009 0.000 0.276 116 L C -0.316 176.589 176.870 0.058 0.000 1.006 116 L CA -0.623 54.275 54.840 0.096 0.000 0.817 116 L CB 1.447 43.601 42.059 0.158 0.000 1.272 116 L HN 0.551 nan 8.230 nan 0.000 0.421 117 R N 4.211 124.746 120.500 0.057 0.000 2.562 117 R HA 0.711 5.057 4.340 0.009 0.000 0.298 117 R C -1.771 174.591 176.300 0.104 0.000 0.961 117 R CA -0.569 55.530 56.100 -0.002 0.000 0.881 117 R CB 1.303 31.597 30.300 -0.010 0.000 1.159 117 R HN 0.684 nan 8.270 nan 0.000 0.450 118 F N 0.234 120.155 119.950 -0.048 0.000 2.631 118 F HA 0.469 5.002 4.527 0.009 0.000 0.308 118 F C -1.247 174.507 175.800 -0.076 0.000 1.097 118 F CA -1.282 56.685 58.000 -0.055 0.000 0.952 118 F CB 1.223 40.135 39.000 -0.147 0.000 1.307 118 F HN 0.277 nan 8.300 nan 0.000 0.450 119 K N 2.066 122.503 120.400 0.062 0.000 2.312 119 K HA 0.627 4.953 4.320 0.009 0.000 0.287 119 K C -0.193 176.331 176.600 -0.128 0.000 1.062 119 K CA -0.336 55.751 56.287 -0.334 0.000 0.934 119 K CB 1.061 33.342 32.500 -0.366 0.000 1.027 119 K HN 0.920 nan 8.250 nan 0.000 0.478 120 A N 4.853 127.507 122.820 -0.277 0.000 3.037 120 A HA 0.042 4.368 4.320 0.009 0.000 0.272 120 A C 0.226 177.725 177.584 -0.141 0.000 1.723 120 A CA -0.371 51.584 52.037 -0.136 0.000 1.413 120 A CB -0.427 18.479 19.000 -0.157 0.000 1.112 120 A HN 0.875 nan 8.150 nan 0.000 0.606 121 D N 0.149 120.476 120.400 -0.121 0.000 2.340 121 D HA 0.011 4.656 4.640 0.009 0.000 0.220 121 D C 0.401 176.687 176.300 -0.023 0.000 1.039 121 D CA 0.306 54.254 54.000 -0.087 0.000 0.866 121 D CB 0.101 40.852 40.800 -0.082 0.000 0.913 121 D HN 0.487 nan 8.370 nan 0.000 0.523 122 R N 0.262 120.757 120.500 -0.009 0.000 2.532 122 R HA 0.410 4.755 4.340 0.009 0.000 0.297 122 R C -0.462 175.975 176.300 0.228 0.000 0.984 122 R CA -0.622 55.541 56.100 0.105 0.000 0.884 122 R CB 1.991 32.382 30.300 0.153 0.000 1.182 122 R HN 0.073 nan 8.270 nan 0.000 0.442 123 S N 1.131 116.959 115.700 0.213 0.000 2.592 123 S HA 0.825 5.301 4.470 0.009 0.000 0.271 123 S C 0.468 175.131 174.600 0.106 0.000 1.326 123 S CA 0.185 58.527 58.200 0.237 0.000 1.024 123 S CB 1.605 64.937 63.200 0.221 0.000 0.921 123 S HN 0.915 nan 8.310 nan 0.000 0.527 124 G N 0.957 109.700 108.800 -0.095 0.000 2.369 124 G HA2 0.338 4.304 3.960 0.009 0.000 0.307 124 G HA3 0.338 4.304 3.960 0.009 0.000 0.307 124 G C -0.597 173.888 174.900 -0.691 0.000 1.327 124 G CA -0.424 44.058 45.100 -1.030 0.000 0.963 124 G HN 1.483 nan 8.290 nan 0.000 0.590 125 T N -1.452 112.574 114.554 -0.879 0.000 2.806 125 T HA 0.735 5.090 4.350 0.009 0.000 0.290 125 T C -0.732 173.685 174.700 -0.471 0.000 0.966 125 T CA -0.353 61.518 62.100 -0.383 0.000 1.060 125 T CB 1.027 69.741 68.868 -0.258 0.000 0.927 125 T HN 0.677 nan 8.240 nan 0.000 0.485 126 F N 1.319 121.236 119.950 -0.056 0.000 2.556 126 F HA 0.490 5.023 4.527 0.009 0.000 0.314 126 F C 0.048 175.826 175.800 -0.037 0.000 1.106 126 F CA -1.346 56.656 58.000 0.003 0.000 0.911 126 F CB 1.939 40.983 39.000 0.073 0.000 1.190 126 F HN 0.383 nan 8.300 nan 0.000 0.448 127 V N 3.438 123.377 119.914 0.042 0.000 2.740 127 V HA 0.018 4.144 4.120 0.009 0.000 0.303 127 V C -0.613 175.297 176.094 -0.308 0.000 1.054 127 V CA -0.006 62.150 62.300 -0.241 0.000 1.106 127 V CB 0.270 31.877 31.823 -0.360 0.000 0.957 127 V HN 0.633 nan 8.190 nan 0.000 0.486 128 Y N 3.370 123.454 120.300 -0.360 0.000 2.485 128 Y HA 0.861 5.416 4.550 0.009 0.000 0.345 128 Y C -0.488 175.177 175.900 -0.392 0.000 0.998 128 Y CA -1.408 56.324 58.100 -0.614 0.000 1.059 128 Y CB 1.394 39.180 38.460 -1.124 0.000 1.234 128 Y HN 0.857 nan 8.280 nan 0.000 0.461 129 H N 0.302 119.269 119.070 -0.171 0.000 3.042 129 H HA 0.500 5.061 4.556 0.009 0.000 0.346 129 H C -1.474 173.992 175.328 0.230 0.000 1.294 129 H CA -1.532 54.557 56.048 0.068 0.000 1.141 129 H CB 0.776 30.534 29.762 -0.006 0.000 1.872 129 H HN 1.119 nan 8.280 nan 0.000 0.541 130 C N 1.847 121.470 119.300 0.537 0.000 2.652 130 C HA 0.748 5.214 4.460 0.009 0.000 0.412 130 C C 0.738 175.923 174.990 0.326 0.000 1.294 130 C CA 0.688 59.927 59.018 0.368 0.000 2.127 130 C CB -1.058 26.845 27.740 0.271 0.000 2.691 130 C HN 0.963 nan 8.230 nan 0.000 0.615 131 A N 6.587 129.504 122.820 0.161 0.000 3.422 131 A HA 0.515 4.841 4.320 0.009 0.000 0.271 131 A C -2.910 174.679 177.584 0.007 0.000 1.104 131 A CA -0.676 51.439 52.037 0.131 0.000 0.899 131 A CB 0.195 19.297 19.000 0.171 0.000 1.309 131 A HN 0.721 nan 8.150 nan 0.000 0.580 132 P HA 0.226 nan 4.420 nan 0.000 0.280 132 P C -0.063 177.181 177.300 -0.093 0.000 1.244 132 P CA -0.088 62.914 63.100 -0.164 0.000 0.784 132 P CB 0.672 32.137 31.700 -0.391 0.000 0.913 133 E N 2.058 122.230 120.200 -0.046 0.000 2.529 133 E HA 0.114 4.469 4.350 0.009 0.000 0.259 133 E C 1.187 177.781 176.600 -0.009 0.000 0.966 133 E CA 1.164 57.556 56.400 -0.013 0.000 0.937 133 E CB -0.453 29.243 29.700 -0.008 0.000 0.923 133 E HN 0.794 nan 8.360 nan 0.000 0.468 134 G N 3.947 112.759 108.800 0.020 0.000 2.234 134 G HA2 -0.300 3.666 3.960 0.009 0.000 0.260 134 G HA3 -0.300 3.666 3.960 0.009 0.000 0.260 134 G C 0.566 175.517 174.900 0.086 0.000 0.987 134 G CA 0.650 45.774 45.100 0.039 0.000 0.625 134 G HN 0.629 nan 8.290 nan 0.000 0.532 135 M N -0.594 119.059 119.600 0.089 0.000 3.017 135 M HA 0.600 5.085 4.480 0.009 0.000 0.423 135 M C 1.160 177.600 176.300 0.232 0.000 1.395 135 M CA -0.398 55.045 55.300 0.238 0.000 0.816 135 M CB 0.542 33.364 32.600 0.372 0.000 1.440 135 M HN -0.079 nan 8.290 nan 0.000 0.506 136 V N 1.840 121.841 119.914 0.145 0.000 2.233 136 V HA -0.118 4.007 4.120 0.009 0.000 0.247 136 V C -0.224 175.988 176.094 0.196 0.000 1.050 136 V CA 2.247 64.634 62.300 0.144 0.000 1.010 136 V CB -1.853 30.044 31.823 0.124 0.000 0.637 136 V HN 0.413 nan 8.190 nan 0.000 0.444 137 P HA -0.196 nan 4.420 nan 0.000 0.218 137 P C 1.435 178.887 177.300 0.255 0.000 1.149 137 P CA 1.691 64.881 63.100 0.151 0.000 0.817 137 P CB -0.191 31.557 31.700 0.080 0.000 0.785 138 W N 1.272 122.659 121.300 0.146 0.000 2.355 138 W HA -0.159 4.507 4.660 0.010 0.000 0.309 138 W C 2.451 179.079 176.519 0.182 0.000 1.206 138 W CA 1.565 59.012 57.345 0.170 0.000 1.284 138 W CB -1.379 28.252 29.460 0.284 0.000 1.145 138 W HN 0.092 nan 8.180 nan 0.000 0.502 139 H N -1.161 117.904 119.070 -0.008 0.000 2.389 139 H HA -0.135 4.426 4.556 0.009 0.000 0.299 139 H C 2.173 177.469 175.328 -0.054 0.000 1.081 139 H CA 1.958 57.900 56.048 -0.177 0.000 1.345 139 H CB -0.369 29.360 29.762 -0.056 0.000 1.393 139 H HN 0.022 nan 8.280 nan 0.000 0.520 140 V N 1.201 121.214 119.914 0.164 0.000 2.270 140 V HA -0.214 3.912 4.120 0.009 0.000 0.245 140 V C 2.866 179.052 176.094 0.152 0.000 1.043 140 V CA 1.692 64.066 62.300 0.123 0.000 1.014 140 V CB -0.580 31.247 31.823 0.008 0.000 0.645 140 V HN 0.392 nan 8.190 nan 0.000 0.447 141 V N -2.107 117.906 119.914 0.166 0.000 2.759 141 V HA -0.096 4.030 4.120 0.009 0.000 0.256 141 V C 1.981 178.189 176.094 0.190 0.000 1.080 141 V CA 2.051 64.499 62.300 0.247 0.000 1.101 141 V CB -0.581 31.444 31.823 0.337 0.000 0.698 141 V HN 0.468 nan 8.190 nan 0.000 0.477 142 S N 0.530 116.251 115.700 0.035 0.000 2.562 142 S HA 0.425 4.901 4.470 0.009 0.000 0.221 142 S C 1.523 176.028 174.600 -0.159 0.000 0.975 142 S CA 0.901 59.037 58.200 -0.106 0.000 0.918 142 S CB 0.366 63.344 63.200 -0.369 0.000 0.772 142 S HN 1.296 nan 8.310 nan 0.000 0.531 143 G N 0.869 109.627 108.800 -0.070 0.000 2.273 143 G HA2 -0.130 3.835 3.960 0.009 0.000 0.162 143 G HA3 -0.130 3.835 3.960 0.009 0.000 0.162 143 G C 0.138 175.043 174.900 0.009 0.000 1.006 143 G CA -0.618 44.371 45.100 -0.185 0.000 0.704 143 G HN 0.321 nan 8.290 nan 0.000 0.487 144 M N 2.775 122.408 119.600 0.055 0.000 3.422 144 M HA 0.438 4.924 4.480 0.009 0.000 0.248 144 M C 0.491 177.059 176.300 0.446 0.000 1.433 144 M CA 0.525 55.894 55.300 0.115 0.000 1.592 144 M CB -0.573 31.956 32.600 -0.120 0.000 1.078 144 M HN 0.661 nan 8.290 nan 0.000 0.578 145 S N -0.183 115.764 115.700 0.411 0.000 2.565 145 S HA 0.978 5.453 4.470 0.009 0.000 0.269 145 S C -0.514 173.949 174.600 -0.228 0.000 1.153 145 S CA -0.362 57.879 58.200 0.069 0.000 0.835 145 S CB 2.540 65.746 63.200 0.010 0.000 1.122 145 S HN 0.644 nan 8.310 nan 0.000 0.462 146 G N 0.038 108.276 108.800 -0.937 0.000 2.554 146 G HA2 0.634 4.600 3.960 0.009 0.000 0.306 146 G HA3 0.634 4.600 3.960 0.009 0.000 0.306 146 G C -1.593 172.761 174.900 -0.910 0.000 1.320 146 G CA -0.516 44.041 45.100 -0.905 0.000 0.800 146 G HN 0.896 nan 8.290 nan 0.000 0.481 147 T N 0.373 114.717 114.554 -0.350 0.000 2.829 147 T HA 0.545 4.901 4.350 0.009 0.000 0.280 147 T C -0.935 173.890 174.700 0.208 0.000 0.999 147 T CA -0.269 61.790 62.100 -0.068 0.000 0.983 147 T CB 1.692 70.533 68.868 -0.045 0.000 0.968 147 T HN 0.623 nan 8.240 nan 0.000 0.446 148 L N 4.018 125.419 121.223 0.296 0.000 2.265 148 L HA 0.673 5.018 4.340 0.009 0.000 0.289 148 L C -0.444 176.559 176.870 0.221 0.000 1.033 148 L CA -0.478 54.528 54.840 0.276 0.000 0.814 148 L CB 0.875 43.176 42.059 0.403 0.000 1.203 148 L HN 0.718 nan 8.230 nan 0.000 0.423 149 M N 5.862 125.526 119.600 0.107 0.000 2.129 149 M HA 0.492 4.977 4.480 0.009 0.000 0.348 149 M C -1.443 174.911 176.300 0.090 0.000 1.116 149 M CA -0.569 54.788 55.300 0.095 0.000 1.022 149 M CB 1.087 33.690 32.600 0.006 0.000 1.599 149 M HN 0.436 nan 8.290 nan 0.000 0.449 150 V N 7.211 127.238 119.914 0.188 0.000 2.293 150 V HA 0.333 4.459 4.120 0.009 0.000 0.275 150 V C -0.128 176.072 176.094 0.177 0.000 1.021 150 V CA -0.635 61.749 62.300 0.140 0.000 0.815 150 V CB 0.721 32.656 31.823 0.185 0.000 1.025 150 V HN 0.816 nan 8.190 nan 0.000 0.448 151 L N 7.170 128.393 121.223 0.001 0.000 2.371 151 L HA 0.392 4.737 4.340 0.009 0.000 0.272 151 L C -2.139 174.779 176.870 0.080 0.000 1.124 151 L CA -1.627 53.208 54.840 -0.009 0.000 0.816 151 L CB 1.060 43.010 42.059 -0.183 0.000 1.129 151 L HN 0.366 nan 8.230 nan 0.000 0.448 152 P HA 0.048 nan 4.420 nan 0.000 0.269 152 P C 0.102 177.487 177.300 0.141 0.000 1.209 152 P CA -0.205 62.949 63.100 0.089 0.000 0.776 152 P CB 0.575 32.293 31.700 0.031 0.000 0.876 153 R N 1.791 122.364 120.500 0.121 0.000 2.120 153 R HA -0.174 4.172 4.340 0.009 0.000 0.234 153 R C 0.951 177.269 176.300 0.029 0.000 1.123 153 R CA 1.589 57.740 56.100 0.086 0.000 0.975 153 R CB -0.281 30.032 30.300 0.022 0.000 0.866 153 R HN 0.424 nan 8.270 nan 0.000 0.446 154 D N -0.410 120.002 120.400 0.020 0.000 2.358 154 D HA 0.169 4.815 4.640 0.009 0.000 0.224 154 D C -0.115 176.177 176.300 -0.014 0.000 1.123 154 D CA 0.807 54.803 54.000 -0.007 0.000 0.833 154 D CB 0.362 41.155 40.800 -0.012 0.000 0.946 154 D HN 0.441 nan 8.370 nan 0.000 0.505 155 G N -0.038 108.761 108.800 -0.002 0.000 2.828 155 G HA2 -0.235 3.731 3.960 0.009 0.000 0.463 155 G HA3 -0.235 3.731 3.960 0.009 0.000 0.463 155 G C -0.337 174.496 174.900 -0.111 0.000 1.394 155 G CA -0.451 44.618 45.100 -0.051 0.000 0.862 155 G HN 0.259 nan 8.290 nan 0.000 0.540 156 L N 0.380 121.498 121.223 -0.175 0.000 2.461 156 L HA 0.470 4.815 4.340 0.009 0.000 0.272 156 L C 0.607 177.440 176.870 -0.061 0.000 1.197 156 L CA -0.198 54.514 54.840 -0.213 0.000 0.836 156 L CB 0.510 42.411 42.059 -0.264 0.000 1.105 156 L HN 0.440 nan 8.230 nan 0.000 0.477 157 K N 1.402 121.809 120.400 0.013 0.000 2.422 157 K HA 0.323 4.648 4.320 0.009 0.000 0.251 157 K C -0.984 175.571 176.600 -0.075 0.000 0.933 157 K CA -0.855 55.419 56.287 -0.022 0.000 0.798 157 K CB 2.110 34.604 32.500 -0.010 0.000 1.238 157 K HN 0.594 nan 8.250 nan 0.000 0.428 158 D N 1.079 121.292 120.400 -0.311 0.000 2.433 158 D HA 0.180 4.826 4.640 0.009 0.000 0.255 158 D C -1.733 174.343 176.300 -0.373 0.000 1.226 158 D CA -1.565 52.034 54.000 -0.668 0.000 1.015 158 D CB 0.221 40.424 40.800 -0.995 0.000 1.091 158 D HN 0.066 nan 8.370 nan 0.000 0.527 159 P HA -0.075 nan 4.420 nan 0.000 0.222 159 P C 0.629 177.885 177.300 -0.074 0.000 1.147 159 P CA 1.312 64.330 63.100 -0.136 0.000 0.790 159 P CB 0.156 31.826 31.700 -0.050 0.000 0.780 160 Q N -1.714 118.033 119.800 -0.089 0.000 2.360 160 Q HA 0.338 4.683 4.340 0.009 0.000 0.202 160 Q C 1.297 177.270 176.000 -0.046 0.000 0.915 160 Q CA 0.622 56.399 55.803 -0.044 0.000 0.943 160 Q CB -0.597 28.128 28.738 -0.022 0.000 1.064 160 Q HN 0.169 nan 8.270 nan 0.000 0.511 161 G N 0.342 109.102 108.800 -0.066 0.000 2.143 161 G HA2 -0.314 3.652 3.960 0.009 0.000 0.249 161 G HA3 -0.314 3.652 3.960 0.009 0.000 0.249 161 G C -0.072 174.795 174.900 -0.056 0.000 0.981 161 G CA 0.012 45.083 45.100 -0.048 0.000 0.665 161 G HN 0.248 nan 8.290 nan 0.000 0.528 162 K N 1.227 121.578 120.400 -0.082 0.000 2.185 162 K HA 0.414 4.739 4.320 0.009 0.000 0.271 162 K C -2.116 174.435 176.600 -0.081 0.000 1.013 162 K CA -1.623 54.622 56.287 -0.069 0.000 0.943 162 K CB 1.023 33.486 32.500 -0.061 0.000 0.998 162 K HN 0.066 nan 8.250 nan 0.000 0.468 163 P HA 0.081 nan 4.420 nan 0.000 0.271 163 P C -0.809 176.478 177.300 -0.021 0.000 1.216 163 P CA 0.243 63.323 63.100 -0.033 0.000 0.776 163 P CB 0.595 32.284 31.700 -0.018 0.000 0.881 164 L N 3.251 124.466 121.223 -0.013 0.000 2.354 164 L HA 0.605 4.950 4.340 0.009 0.000 0.264 164 L C 0.392 177.309 176.870 0.078 0.000 1.008 164 L CA -0.788 54.064 54.840 0.019 0.000 0.819 164 L CB 2.086 44.128 42.059 -0.029 0.000 1.339 164 L HN 0.618 nan 8.230 nan 0.000 0.420 165 H N 0.288 119.354 119.070 -0.007 0.000 3.017 165 H HA 0.450 5.011 4.556 0.009 0.000 0.346 165 H C -2.019 173.325 175.328 0.026 0.000 1.286 165 H CA -0.808 55.186 56.048 -0.091 0.000 1.120 165 H CB 1.701 31.367 29.762 -0.160 0.000 1.860 165 H HN 0.508 nan 8.280 nan 0.000 0.542 166 Y N -0.577 119.694 120.300 -0.048 0.000 2.524 166 Y HA 0.437 4.992 4.550 0.009 0.000 0.344 166 Y C -0.008 175.942 175.900 0.084 0.000 1.012 166 Y CA -1.115 56.942 58.100 -0.072 0.000 1.068 166 Y CB 1.262 39.699 38.460 -0.039 0.000 1.249 166 Y HN 0.451 nan 8.280 nan 0.000 0.468 167 D N 0.650 121.155 120.400 0.175 0.000 2.355 167 D HA 0.087 4.732 4.640 0.009 0.000 0.206 167 D C 0.057 176.409 176.300 0.086 0.000 1.010 167 D CA 0.715 54.784 54.000 0.115 0.000 0.875 167 D CB 0.501 41.371 40.800 0.117 0.000 0.966 167 D HN 0.522 nan 8.370 nan 0.000 0.512 168 R N -0.032 120.549 120.500 0.136 0.000 2.604 168 R HA 0.567 4.913 4.340 0.009 0.000 0.270 168 R C -1.917 174.350 176.300 -0.055 0.000 1.052 168 R CA -0.437 55.654 56.100 -0.015 0.000 0.902 168 R CB 1.900 32.113 30.300 -0.146 0.000 1.233 168 R HN -0.100 nan 8.270 nan 0.000 0.455 169 A N 3.116 125.830 122.820 -0.177 0.000 2.342 169 A HA 0.724 5.050 4.320 0.009 0.000 0.323 169 A C -1.675 175.693 177.584 -0.360 0.000 1.125 169 A CA -0.406 51.480 52.037 -0.252 0.000 0.785 169 A CB 0.742 19.655 19.000 -0.145 0.000 1.221 169 A HN 0.559 nan 8.150 nan 0.000 0.463 170 Y N -0.058 120.215 120.300 -0.045 0.000 2.485 170 Y HA 0.675 5.230 4.550 0.008 0.000 0.345 170 Y C 0.614 176.472 175.900 -0.070 0.000 0.998 170 Y CA -0.546 57.529 58.100 -0.041 0.000 1.059 170 Y CB 2.584 41.014 38.460 -0.051 0.000 1.234 170 Y HN 0.579 nan 8.280 nan 0.000 0.461 171 T N 3.966 118.597 114.554 0.129 0.000 2.812 171 T HA 0.723 5.078 4.350 0.009 0.000 0.282 171 T C -1.267 173.415 174.700 -0.030 0.000 0.990 171 T CA -0.401 61.713 62.100 0.023 0.000 0.960 171 T CB 0.005 68.883 68.868 0.016 0.000 0.948 171 T HN 0.401 nan 8.240 nan 0.000 0.438 172 I N 4.235 124.720 120.570 -0.142 0.000 2.418 172 I HA 0.539 4.714 4.170 0.009 0.000 0.287 172 I C 0.658 176.543 176.117 -0.386 0.000 1.008 172 I CA -0.394 60.717 61.300 -0.315 0.000 1.104 172 I CB 2.031 39.696 38.000 -0.558 0.000 1.264 172 I HN 0.720 nan 8.210 nan 0.000 0.438 173 G N 4.304 112.981 108.800 -0.205 0.000 2.368 173 G HA2 0.533 4.498 3.960 0.009 0.000 0.320 173 G HA3 0.533 4.498 3.960 0.009 0.000 0.320 173 G C -0.921 173.839 174.900 -0.233 0.000 1.158 173 G CA -0.381 44.586 45.100 -0.222 0.000 0.912 173 G HN 0.592 nan 8.290 nan 0.000 0.456 174 E N 1.908 121.848 120.200 -0.433 0.000 2.156 174 E HA 0.524 4.879 4.350 0.009 0.000 0.279 174 E C -1.300 175.035 176.600 -0.440 0.000 0.965 174 E CA -0.694 55.641 56.400 -0.107 0.000 0.789 174 E CB 0.941 30.743 29.700 0.170 0.000 1.098 174 E HN 0.265 nan 8.360 nan 0.000 0.397 175 F N 3.954 123.949 119.950 0.074 0.000 2.445 175 F HA 0.177 4.710 4.527 0.009 0.000 0.348 175 F C -0.338 175.463 175.800 0.002 0.000 1.125 175 F CA -1.123 56.896 58.000 0.031 0.000 0.983 175 F CB 1.243 40.249 39.000 0.010 0.000 1.198 175 F HN 0.346 nan 8.300 nan 0.000 0.436 176 D N 4.985 125.452 120.400 0.110 0.000 2.325 176 D HA 0.283 4.929 4.640 0.009 0.000 0.251 176 D C -0.418 175.827 176.300 -0.092 0.000 1.196 176 D CA 0.002 53.988 54.000 -0.024 0.000 0.866 176 D CB 1.324 42.135 40.800 0.018 0.000 1.101 176 D HN 0.381 nan 8.370 nan 0.000 0.476 177 L N 1.657 122.729 121.223 -0.251 0.000 2.334 177 L HA 0.373 4.719 4.340 0.009 0.000 0.272 177 L C -0.662 175.943 176.870 -0.442 0.000 1.020 177 L CA -1.190 53.552 54.840 -0.164 0.000 0.812 177 L CB 1.224 43.249 42.059 -0.056 0.000 1.264 177 L HN 0.353 nan 8.230 nan 0.000 0.439 178 Y N 2.270 122.637 120.300 0.112 0.000 2.584 178 Y HA 0.358 4.913 4.550 0.010 0.000 0.358 178 Y C -0.300 175.680 175.900 0.134 0.000 1.028 178 Y CA -0.718 57.453 58.100 0.118 0.000 1.148 178 Y CB 0.532 39.050 38.460 0.096 0.000 1.126 178 Y HN 0.249 nan 8.280 nan 0.000 0.658 179 I N 3.905 124.601 120.570 0.211 0.000 2.337 179 I HA 0.265 4.440 4.170 0.009 0.000 0.291 179 I C -2.316 174.018 176.117 0.362 0.000 1.046 179 I CA -3.156 58.275 61.300 0.219 0.000 1.324 179 I CB 0.471 38.462 38.000 -0.014 0.000 1.409 179 I HN 0.191 nan 8.210 nan 0.000 0.494 180 P HA 0.287 nan 4.420 nan 0.000 0.274 180 P C -0.621 176.851 177.300 0.287 0.000 1.237 180 P CA -0.429 62.850 63.100 0.298 0.000 0.793 180 P CB 0.908 32.781 31.700 0.290 0.000 0.977 181 K N 0.417 120.902 120.400 0.142 0.000 2.267 181 K HA 0.662 4.988 4.320 0.009 0.000 0.246 181 K C 0.440 177.042 176.600 0.003 0.000 0.954 181 K CA -0.827 55.465 56.287 0.008 0.000 0.824 181 K CB 1.726 34.157 32.500 -0.116 0.000 1.167 181 K HN 0.535 nan 8.250 nan 0.000 0.431 182 G N 0.705 109.485 108.800 -0.033 0.000 2.537 182 G HA2 0.233 4.198 3.960 0.009 0.000 0.297 182 G HA3 0.233 4.198 3.960 0.009 0.000 0.297 182 G C -1.862 173.017 174.900 -0.035 0.000 1.310 182 G CA -1.186 43.898 45.100 -0.027 0.000 1.027 182 G HN 0.336 nan 8.290 nan 0.000 0.505 183 P HA 0.002 nan 4.420 nan 0.000 0.223 183 P C 0.973 178.251 177.300 -0.036 0.000 1.151 183 P CA 1.115 64.199 63.100 -0.026 0.000 0.787 183 P CB 0.142 31.831 31.700 -0.018 0.000 0.788 184 D N -1.192 119.183 120.400 -0.042 0.000 2.363 184 D HA 0.027 4.673 4.640 0.009 0.000 0.220 184 D C 1.497 177.756 176.300 -0.068 0.000 0.994 184 D CA 0.828 54.800 54.000 -0.047 0.000 0.890 184 D CB -1.061 39.713 40.800 -0.042 0.000 0.906 184 D HN 0.222 nan 8.370 nan 0.000 0.530 185 G N -0.076 108.672 108.800 -0.088 0.000 2.179 185 G HA2 -0.312 3.653 3.960 0.009 0.000 0.260 185 G HA3 -0.312 3.653 3.960 0.009 0.000 0.260 185 G C 0.107 174.881 174.900 -0.210 0.000 0.977 185 G CA 0.286 45.306 45.100 -0.133 0.000 0.641 185 G HN 0.499 nan 8.290 nan 0.000 0.533 186 K N -0.278 120.021 120.400 -0.168 0.000 2.110 186 K HA 0.544 4.870 4.320 0.009 0.000 0.263 186 K C -0.055 176.435 176.600 -0.184 0.000 0.975 186 K CA -0.932 55.246 56.287 -0.182 0.000 0.895 186 K CB 0.865 33.321 32.500 -0.073 0.000 1.060 186 K HN 0.122 nan 8.250 nan 0.000 0.448 187 Y N 1.794 122.099 120.300 0.008 0.000 2.597 187 Y HA -0.045 4.511 4.550 0.009 0.000 0.336 187 Y C 0.719 176.591 175.900 -0.046 0.000 1.216 187 Y CA 0.377 58.486 58.100 0.015 0.000 1.463 187 Y CB 0.274 38.768 38.460 0.057 0.000 1.303 187 Y HN 0.257 nan 8.280 nan 0.000 0.576 188 K N 2.679 123.132 120.400 0.087 0.000 2.249 188 K HA 0.087 4.412 4.320 0.009 0.000 0.280 188 K C -0.565 175.848 176.600 -0.311 0.000 1.033 188 K CA -0.506 55.664 56.287 -0.196 0.000 0.946 188 K CB 0.548 32.826 32.500 -0.369 0.000 1.005 188 K HN 0.606 nan 8.250 nan 0.000 0.469 189 D N 2.363 122.547 120.400 -0.359 0.000 2.217 189 D HA 0.180 4.826 4.640 0.009 0.000 0.243 189 D C -1.219 174.853 176.300 -0.381 0.000 1.054 189 D CA -0.420 53.434 54.000 -0.243 0.000 0.838 189 D CB 0.747 41.488 40.800 -0.098 0.000 1.162 189 D HN 0.294 nan 8.370 nan 0.000 0.472 190 Y N 0.913 121.241 120.300 0.047 0.000 2.377 190 Y HA 0.403 4.959 4.550 0.009 0.000 0.339 190 Y C 1.198 177.124 175.900 0.043 0.000 1.011 190 Y CA -0.832 57.298 58.100 0.050 0.000 1.093 190 Y CB 2.146 40.647 38.460 0.068 0.000 1.201 190 Y HN 0.492 nan 8.280 nan 0.000 0.455 191 A N 1.497 124.430 122.820 0.187 0.000 1.968 191 A HA 0.046 4.371 4.320 0.009 0.000 0.217 191 A C 0.934 178.587 177.584 0.115 0.000 1.169 191 A CA 1.679 53.785 52.037 0.115 0.000 0.638 191 A CB -0.510 18.540 19.000 0.083 0.000 0.812 191 A HN 0.720 nan 8.150 nan 0.000 0.446 192 T N -5.238 109.403 114.554 0.145 0.000 2.883 192 T HA 0.480 4.836 4.350 0.009 0.000 0.296 192 T C 0.572 175.351 174.700 0.132 0.000 1.117 192 T CA -0.174 61.994 62.100 0.113 0.000 1.006 192 T CB 0.995 69.915 68.868 0.088 0.000 1.191 192 T HN 0.129 nan 8.240 nan 0.000 0.508 193 L N 1.756 123.051 121.223 0.120 0.000 2.046 193 L HA 0.172 4.517 4.340 0.009 0.000 0.208 193 L C 2.763 179.792 176.870 0.264 0.000 1.077 193 L CA 2.612 57.557 54.840 0.175 0.000 0.747 193 L CB -1.363 40.761 42.059 0.109 0.000 0.896 193 L HN 0.954 nan 8.230 nan 0.000 0.432 194 A N -0.870 122.061 122.820 0.186 0.000 1.933 194 A HA -0.230 4.096 4.320 0.009 0.000 0.218 194 A C 2.148 179.745 177.584 0.023 0.000 1.175 194 A CA 1.824 53.935 52.037 0.123 0.000 0.628 194 A CB -0.639 18.400 19.000 0.065 0.000 0.814 194 A HN 0.633 nan 8.150 nan 0.000 0.444 195 E N 0.205 120.418 120.200 0.021 0.000 2.268 195 E HA -0.112 4.244 4.350 0.009 0.000 0.195 195 E C 2.116 178.514 176.600 -0.337 0.000 0.995 195 E CA 1.038 57.423 56.400 -0.024 0.000 0.836 195 E CB -0.119 29.657 29.700 0.128 0.000 0.763 195 E HN 0.817 nan 8.360 nan 0.000 0.491 196 S N -0.171 115.222 115.700 -0.511 0.000 2.489 196 S HA -0.146 4.329 4.470 0.009 0.000 0.228 196 S C 1.846 176.110 174.600 -0.560 0.000 0.995 196 S CA 0.138 57.715 58.200 -1.040 0.000 0.934 196 S CB -0.303 62.600 63.200 -0.495 0.000 0.771 196 S HN 0.379 nan 8.310 nan 0.000 0.522 197 Y N 2.972 122.935 120.300 -0.561 0.000 2.049 197 Y HA 0.023 4.578 4.550 0.009 0.000 0.277 197 Y C 2.517 178.071 175.900 -0.576 0.000 1.143 197 Y CA 1.596 59.180 58.100 -0.860 0.000 1.115 197 Y CB -1.142 36.684 38.460 -1.056 0.000 0.975 197 Y HN 0.258 nan 8.280 nan 0.000 0.487 198 G N -0.283 108.237 108.800 -0.466 0.000 2.446 198 G HA2 -0.277 3.689 3.960 0.009 0.000 0.217 198 G HA3 -0.277 3.689 3.960 0.009 0.000 0.217 198 G C 1.319 176.015 174.900 -0.340 0.000 1.168 198 G CA 1.204 46.051 45.100 -0.422 0.000 0.771 198 G HN 0.431 nan 8.290 nan 0.000 0.551 199 D N 0.087 120.351 120.400 -0.226 0.000 2.144 199 D HA -0.056 4.590 4.640 0.009 0.000 0.199 199 D C 2.736 178.969 176.300 -0.112 0.000 0.984 199 D CA 1.352 55.296 54.000 -0.093 0.000 0.834 199 D CB -0.489 40.353 40.800 0.070 0.000 0.955 199 D HN 0.227 nan 8.370 nan 0.000 0.465 200 T N 0.348 114.774 114.554 -0.212 0.000 2.777 200 T HA -0.074 4.282 4.350 0.009 0.000 0.266 200 T C 2.251 176.829 174.700 -0.204 0.000 1.040 200 T CA 0.565 62.586 62.100 -0.131 0.000 1.141 200 T CB -0.258 68.545 68.868 -0.108 0.000 0.868 200 T HN -0.033 nan 8.240 nan 0.000 0.444 201 V N 1.569 121.224 119.914 -0.432 0.000 2.332 201 V HA -0.260 3.866 4.120 0.009 0.000 0.248 201 V C 2.636 178.592 176.094 -0.230 0.000 1.055 201 V CA 1.996 64.057 62.300 -0.398 0.000 1.038 201 V CB -0.711 30.750 31.823 -0.603 0.000 0.651 201 V HN 0.495 nan 8.190 nan 0.000 0.450 202 Q N -0.280 119.409 119.800 -0.186 0.000 2.061 202 Q HA -0.205 4.140 4.340 0.009 0.000 0.204 202 Q C 2.178 178.152 176.000 -0.043 0.000 0.984 202 Q CA 2.567 58.312 55.803 -0.097 0.000 0.846 202 Q CB -0.150 28.548 28.738 -0.067 0.000 0.902 202 Q HN 0.527 nan 8.270 nan 0.000 0.421 203 V N 0.589 120.502 119.914 -0.001 0.000 2.358 203 V HA -0.303 3.823 4.120 0.009 0.000 0.246 203 V C 2.349 178.482 176.094 0.066 0.000 1.047 203 V CA 2.003 64.360 62.300 0.094 0.000 1.035 203 V CB -0.592 31.351 31.823 0.200 0.000 0.658 203 V HN 0.462 nan 8.190 nan 0.000 0.452 204 M N -0.440 119.088 119.600 -0.121 0.000 2.082 204 M HA -0.254 4.232 4.480 0.009 0.000 0.258 204 M C 2.396 178.539 176.300 -0.262 0.000 1.069 204 M CA 2.015 57.028 55.300 -0.479 0.000 1.102 204 M CB -0.536 31.798 32.600 -0.444 0.000 1.336 204 M HN 0.196 nan 8.290 nan 0.000 0.404 205 R N -0.329 120.086 120.500 -0.143 0.000 2.241 205 R HA -0.096 4.249 4.340 0.009 0.000 0.224 205 R C 2.187 178.467 176.300 -0.034 0.000 1.101 205 R CA 1.701 57.750 56.100 -0.085 0.000 0.995 205 R CB -0.683 29.574 30.300 -0.072 0.000 0.870 205 R HN 0.560 nan 8.270 nan 0.000 0.463 206 T N -1.561 112.994 114.554 0.001 0.000 3.072 206 T HA 0.029 4.385 4.350 0.009 0.000 0.266 206 T C 1.189 175.930 174.700 0.069 0.000 1.127 206 T CA 0.458 62.584 62.100 0.042 0.000 1.107 206 T CB -0.155 68.755 68.868 0.070 0.000 0.910 206 T HN 0.315 nan 8.240 nan 0.000 0.513 207 L N -0.120 121.149 121.223 0.077 0.000 4.625 207 L HA -0.144 4.201 4.340 0.009 0.000 0.428 207 L C -0.378 176.634 176.870 0.236 0.000 1.129 207 L CA 0.730 55.648 54.840 0.131 0.000 0.978 207 L CB -2.869 39.232 42.059 0.071 0.000 2.043 207 L HN 0.373 nan 8.230 nan 0.000 0.847 208 T N 0.530 115.246 114.554 0.270 0.000 2.821 208 T HA 0.493 4.848 4.350 0.009 0.000 0.307 208 T C -2.265 172.528 174.700 0.156 0.000 1.034 208 T CA -1.184 61.025 62.100 0.181 0.000 0.953 208 T CB 1.655 70.586 68.868 0.104 0.000 0.968 208 T HN -0.124 nan 8.240 nan 0.000 0.462 209 P HA 0.148 nan 4.420 nan 0.000 0.271 209 P C 0.880 178.057 177.300 -0.206 0.000 1.216 209 P CA -0.305 62.513 63.100 -0.471 0.000 0.776 209 P CB 0.726 32.159 31.700 -0.445 0.000 0.881 210 S N 1.534 117.135 115.700 -0.164 0.000 2.414 210 S HA -0.033 4.443 4.470 0.009 0.000 0.227 210 S C 0.532 174.904 174.600 -0.379 0.000 1.022 210 S CA 0.718 58.862 58.200 -0.094 0.000 0.958 210 S CB -0.587 62.688 63.200 0.124 0.000 0.797 210 S HN 0.527 nan 8.310 nan 0.000 0.493 211 H N -0.492 118.466 119.070 -0.186 0.000 2.961 211 H HA 0.581 5.142 4.556 0.009 0.000 0.371 211 H C -1.407 173.819 175.328 -0.169 0.000 1.190 211 H CA -0.936 55.013 56.048 -0.165 0.000 1.138 211 H CB 1.744 31.399 29.762 -0.178 0.000 1.816 211 H HN 0.150 nan 8.280 nan 0.000 0.551 212 I N 2.687 123.243 120.570 -0.024 0.000 2.468 212 I HA 0.240 4.416 4.170 0.009 0.000 0.285 212 I C -0.310 175.772 176.117 -0.058 0.000 1.039 212 I CA -0.975 60.301 61.300 -0.040 0.000 1.074 212 I CB 1.970 39.926 38.000 -0.073 0.000 1.228 212 I HN 0.238 nan 8.210 nan 0.000 0.436 213 V N 2.127 122.062 119.914 0.035 0.000 2.823 213 V HA 0.611 4.737 4.120 0.009 0.000 0.312 213 V C -0.796 175.445 176.094 0.245 0.000 1.072 213 V CA -0.700 61.615 62.300 0.025 0.000 0.937 213 V CB 2.108 33.948 31.823 0.028 0.000 1.013 213 V HN 0.341 nan 8.190 nan 0.000 0.430 214 F N 3.083 123.052 119.950 0.030 0.000 2.410 214 F HA 0.510 5.042 4.527 0.008 0.000 0.348 214 F C 1.131 176.973 175.800 0.070 0.000 1.106 214 F CA -0.684 57.340 58.000 0.041 0.000 1.163 214 F CB 0.162 39.156 39.000 -0.010 0.000 1.129 214 F HN 0.837 nan 8.300 nan 0.000 0.516 215 N N 1.706 120.606 118.700 0.333 0.000 2.716 215 N HA -0.185 4.561 4.740 0.009 0.000 0.250 215 N C 0.957 176.496 175.510 0.048 0.000 1.033 215 N CA 1.317 54.472 53.050 0.175 0.000 0.727 215 N CB -1.281 37.274 38.487 0.113 0.000 0.950 215 N HN 1.070 nan 8.380 nan 0.000 0.541 216 G N -1.860 106.937 108.800 -0.006 0.000 2.194 216 G HA2 -0.320 3.645 3.960 0.009 0.000 0.236 216 G HA3 -0.320 3.645 3.960 0.009 0.000 0.236 216 G C -0.019 174.822 174.900 -0.098 0.000 0.987 216 G CA 0.558 45.570 45.100 -0.146 0.000 0.635 216 G HN 0.748 nan 8.290 nan 0.000 0.520 217 K N -0.301 120.074 120.400 -0.042 0.000 2.598 217 K HA 0.471 4.797 4.320 0.009 0.000 0.271 217 K C -0.026 176.545 176.600 -0.048 0.000 0.947 217 K CA -0.656 55.594 56.287 -0.061 0.000 0.854 217 K CB 1.602 34.065 32.500 -0.061 0.000 1.401 217 K HN 0.298 nan 8.250 nan 0.000 0.415 218 V N 2.800 122.677 119.914 -0.061 0.000 2.584 218 V HA 0.119 4.245 4.120 0.009 0.000 0.303 218 V C 1.449 177.499 176.094 -0.073 0.000 1.035 218 V CA 1.835 64.091 62.300 -0.074 0.000 1.172 218 V CB 0.366 32.165 31.823 -0.040 0.000 0.896 218 V HN 1.088 nan 8.190 nan 0.000 0.486 219 G N 3.791 112.526 108.800 -0.108 0.000 2.155 219 G HA2 -0.243 3.723 3.960 0.009 0.000 0.257 219 G HA3 -0.243 3.723 3.960 0.009 0.000 0.257 219 G C 1.002 175.866 174.900 -0.060 0.000 0.983 219 G CA 0.534 45.573 45.100 -0.103 0.000 0.676 219 G HN 1.453 nan 8.290 nan 0.000 0.528 220 A N -0.452 122.350 122.820 -0.029 0.000 1.948 220 A HA 0.165 4.491 4.320 0.009 0.000 0.220 220 A C 1.864 179.455 177.584 0.012 0.000 1.177 220 A CA 1.702 53.741 52.037 0.004 0.000 0.636 220 A CB -0.180 18.842 19.000 0.037 0.000 0.815 220 A HN 1.005 nan 8.150 nan 0.000 0.449 221 L N 0.863 122.096 121.223 0.017 0.000 3.073 221 L HA 0.224 4.570 4.340 0.009 0.000 0.242 221 L C 0.304 177.159 176.870 -0.025 0.000 1.317 221 L CA -0.017 54.833 54.840 0.017 0.000 1.081 221 L CB -0.345 41.761 42.059 0.077 0.000 1.456 221 L HN 0.481 nan 8.230 nan 0.000 0.525 222 T N -4.382 110.150 114.554 -0.037 0.000 2.865 222 T HA 0.790 5.146 4.350 0.009 0.000 0.294 222 T C 0.605 175.345 174.700 0.066 0.000 1.119 222 T CA 0.047 62.141 62.100 -0.009 0.000 1.007 222 T CB 2.584 71.352 68.868 -0.166 0.000 1.225 222 T HN 0.318 nan 8.240 nan 0.000 0.515 223 G N 1.272 110.154 108.800 0.137 0.000 2.591 223 G HA2 -0.085 3.881 3.960 0.009 0.000 0.298 223 G HA3 -0.085 3.881 3.960 0.009 0.000 0.298 223 G C 1.303 176.242 174.900 0.066 0.000 1.195 223 G CA 1.181 46.336 45.100 0.091 0.000 0.989 223 G HN 1.918 nan 8.290 nan 0.000 0.551 224 A N -0.077 122.771 122.820 0.047 0.000 2.076 224 A HA 0.013 4.338 4.320 0.009 0.000 0.220 224 A C 1.875 179.481 177.584 0.037 0.000 1.160 224 A CA 2.133 54.194 52.037 0.039 0.000 0.653 224 A CB -0.394 18.625 19.000 0.032 0.000 0.801 224 A HN 0.663 nan 8.150 nan 0.000 0.455 225 N N -0.140 118.580 118.700 0.034 0.000 2.230 225 N HA 0.263 5.008 4.740 0.009 0.000 0.202 225 N C 0.413 175.930 175.510 0.012 0.000 1.119 225 N CA 0.367 53.431 53.050 0.023 0.000 0.851 225 N CB 0.265 38.763 38.487 0.018 0.000 0.990 225 N HN 0.440 nan 8.380 nan 0.000 0.497 226 A N 1.356 124.196 122.820 0.032 0.000 2.520 226 A HA 0.160 4.486 4.320 0.009 0.000 0.235 226 A C 0.731 178.283 177.584 -0.054 0.000 1.065 226 A CA -0.010 52.047 52.037 0.033 0.000 0.764 226 A CB 0.194 19.253 19.000 0.100 0.000 1.002 226 A HN 0.237 nan 8.150 nan 0.000 0.502 227 L N 1.237 122.365 121.223 -0.158 0.000 2.473 227 L HA 0.391 4.737 4.340 0.009 0.000 0.268 227 L C 1.047 177.816 176.870 -0.168 0.000 1.215 227 L CA 0.125 54.716 54.840 -0.415 0.000 0.823 227 L CB 0.289 41.881 42.059 -0.777 0.000 1.099 227 L HN 0.921 nan 8.230 nan 0.000 0.483 228 T N -1.058 113.467 114.554 -0.048 0.000 2.906 228 T HA 0.885 5.241 4.350 0.009 0.000 0.295 228 T C -0.603 174.172 174.700 0.126 0.000 1.061 228 T CA -0.457 61.672 62.100 0.048 0.000 1.000 228 T CB 2.398 71.312 68.868 0.078 0.000 1.103 228 T HN 0.914 nan 8.240 nan 0.000 0.486 229 A N 1.039 123.841 122.820 -0.030 0.000 2.493 229 A HA 0.870 5.196 4.320 0.009 0.000 0.300 229 A C -1.307 176.219 177.584 -0.097 0.000 1.152 229 A CA -1.047 50.966 52.037 -0.041 0.000 0.643 229 A CB 1.028 19.967 19.000 -0.102 0.000 1.316 229 A HN 0.907 nan 8.150 nan 0.000 0.469 230 K N -0.500 119.881 120.400 -0.031 0.000 2.469 230 K HA 0.641 4.966 4.320 0.009 0.000 0.254 230 K C -0.681 175.957 176.600 0.062 0.000 0.939 230 K CA -0.626 55.664 56.287 0.005 0.000 0.812 230 K CB 1.814 34.337 32.500 0.039 0.000 1.301 230 K HN 1.089 nan 8.250 nan 0.000 0.433 231 V N 1.931 121.893 119.914 0.080 0.000 2.681 231 V HA 0.228 4.354 4.120 0.009 0.000 0.306 231 V C 1.693 177.841 176.094 0.089 0.000 1.077 231 V CA 2.193 64.564 62.300 0.119 0.000 1.224 231 V CB 0.052 31.934 31.823 0.098 0.000 0.879 231 V HN 1.256 nan 8.190 nan 0.000 0.494 232 G N 3.452 112.300 108.800 0.080 0.000 2.213 232 G HA2 -0.227 3.738 3.960 0.009 0.000 0.236 232 G HA3 -0.227 3.738 3.960 0.009 0.000 0.236 232 G C 0.170 175.104 174.900 0.057 0.000 0.991 232 G CA 0.265 45.392 45.100 0.045 0.000 0.629 232 G HN 0.758 nan 8.290 nan 0.000 0.517 233 E N 1.030 121.291 120.200 0.102 0.000 2.266 233 E HA 0.570 4.926 4.350 0.009 0.000 0.277 233 E C -0.401 176.258 176.600 0.099 0.000 1.018 233 E CA -0.191 56.279 56.400 0.116 0.000 0.840 233 E CB 0.685 30.471 29.700 0.144 0.000 1.082 233 E HN 0.101 nan 8.360 nan 0.000 0.395 234 T N 3.321 117.904 114.554 0.049 0.000 2.767 234 T HA 0.335 4.690 4.350 0.009 0.000 0.284 234 T C -0.505 174.243 174.700 0.079 0.000 0.973 234 T CA -0.733 61.353 62.100 -0.023 0.000 0.996 234 T CB 0.879 69.645 68.868 -0.170 0.000 0.927 234 T HN 0.366 nan 8.240 nan 0.000 0.456 235 V N 2.519 122.492 119.914 0.098 0.000 2.483 235 V HA 0.764 4.889 4.120 0.009 0.000 0.295 235 V C -0.391 175.744 176.094 0.069 0.000 1.035 235 V CA -1.221 61.162 62.300 0.139 0.000 0.896 235 V CB 1.332 33.335 31.823 0.300 0.000 0.986 235 V HN 0.703 nan 8.190 nan 0.000 0.447 236 L N 5.555 126.755 121.223 -0.039 0.000 2.275 236 L HA 0.597 4.943 4.340 0.009 0.000 0.288 236 L C -0.582 176.242 176.870 -0.076 0.000 1.046 236 L CA -0.076 54.663 54.840 -0.168 0.000 0.805 236 L CB 0.887 42.530 42.059 -0.693 0.000 1.193 236 L HN 0.741 nan 8.230 nan 0.000 0.426 237 L N 7.101 128.324 121.223 0.000 0.000 2.295 237 L HA 0.465 4.811 4.340 0.009 0.000 0.281 237 L C -0.485 176.440 176.870 0.092 0.000 1.018 237 L CA -0.374 54.478 54.840 0.020 0.000 0.841 237 L CB 1.094 43.117 42.059 -0.061 0.000 1.218 237 L HN 0.573 nan 8.230 nan 0.000 0.424 238 I N 2.497 123.096 120.570 0.047 0.000 2.371 238 I HA 0.202 4.378 4.170 0.009 0.000 0.290 238 I C -0.212 175.961 176.117 0.093 0.000 1.028 238 I CA -0.153 61.186 61.300 0.065 0.000 1.345 238 I CB 0.808 38.805 38.000 -0.004 0.000 1.407 238 I HN 0.536 nan 8.210 nan 0.000 0.501 239 H N 4.581 123.683 119.070 0.054 0.000 2.727 239 H HA 0.447 5.009 4.556 0.009 0.000 0.330 239 H C -0.734 174.559 175.328 -0.058 0.000 0.986 239 H CA -0.501 55.555 56.048 0.013 0.000 1.251 239 H CB 1.147 30.980 29.762 0.119 0.000 1.493 239 H HN 0.648 nan 8.280 nan 0.000 0.515 240 S N 4.599 120.258 115.700 -0.068 0.000 2.501 240 S HA 0.415 4.890 4.470 0.009 0.000 0.301 240 S C -0.668 173.836 174.600 -0.161 0.000 1.096 240 S CA -0.987 57.148 58.200 -0.109 0.000 1.063 240 S CB 2.228 65.313 63.200 -0.191 0.000 1.042 240 S HN 0.631 nan 8.310 nan 0.000 0.494 241 Q N 1.130 120.842 119.800 -0.146 0.000 2.444 241 Q HA 0.484 4.830 4.340 0.009 0.000 0.251 241 Q C 0.063 175.954 176.000 -0.182 0.000 0.939 241 Q CA -0.426 55.257 55.803 -0.199 0.000 0.740 241 Q CB 1.571 30.241 28.738 -0.114 0.000 1.308 241 Q HN 0.957 nan 8.270 nan 0.000 0.461 242 A N 3.161 125.842 122.820 -0.233 0.000 2.167 242 A HA -0.030 4.295 4.320 0.009 0.000 0.214 242 A C 1.208 178.707 177.584 -0.140 0.000 1.151 242 A CA 1.457 53.384 52.037 -0.183 0.000 0.735 242 A CB 0.155 19.027 19.000 -0.214 0.000 0.802 242 A HN 0.622 nan 8.150 nan 0.000 0.467 243 N N -1.785 116.855 118.700 -0.100 0.000 2.272 243 N HA 0.143 4.889 4.740 0.009 0.000 0.228 243 N C 0.226 175.731 175.510 -0.009 0.000 1.206 243 N CA 0.048 53.074 53.050 -0.040 0.000 0.855 243 N CB 0.538 39.036 38.487 0.019 0.000 1.248 243 N HN 0.323 nan 8.380 nan 0.000 0.476 244 R N 0.220 120.704 120.500 -0.026 0.000 2.698 244 R HA 0.266 4.611 4.340 0.009 0.000 0.275 244 R C -1.513 174.742 176.300 -0.074 0.000 1.001 244 R CA -0.637 55.458 56.100 -0.008 0.000 0.896 244 R CB 0.996 31.325 30.300 0.049 0.000 1.218 244 R HN 0.031 nan 8.270 nan 0.000 0.462 245 D N 1.277 121.625 120.400 -0.086 0.000 2.423 245 D HA 0.112 4.758 4.640 0.009 0.000 0.238 245 D C -0.155 176.025 176.300 -0.199 0.000 1.142 245 D CA 0.758 54.609 54.000 -0.249 0.000 0.884 245 D CB 1.596 42.312 40.800 -0.140 0.000 1.199 245 D HN 0.409 nan 8.370 nan 0.000 0.438 246 T N -0.147 114.205 114.554 -0.337 0.000 2.865 246 T HA 0.572 4.927 4.350 0.009 0.000 0.294 246 T C -1.322 173.233 174.700 -0.240 0.000 1.119 246 T CA -1.006 60.971 62.100 -0.205 0.000 1.007 246 T CB 1.085 69.869 68.868 -0.141 0.000 1.225 246 T HN 0.494 nan 8.240 nan 0.000 0.515 247 R N 1.968 122.372 120.500 -0.159 0.000 2.547 247 R HA 0.419 4.764 4.340 0.009 0.000 0.280 247 R C -3.177 172.897 176.300 -0.376 0.000 1.630 247 R CA -1.824 54.198 56.100 -0.129 0.000 1.470 247 R CB 0.750 31.094 30.300 0.074 0.000 1.178 247 R HN 0.311 nan 8.270 nan 0.000 0.591 248 P HA 0.064 nan 4.420 nan 0.000 0.271 248 P C -1.071 175.530 177.300 -1.166 0.000 1.218 248 P CA 0.070 62.541 63.100 -1.048 0.000 0.780 248 P CB 0.508 31.449 31.700 -1.265 0.000 0.901 249 H N 1.239 119.792 119.070 -0.862 0.000 3.029 249 H HA 0.567 5.128 4.556 0.009 0.000 0.358 249 H C -1.915 173.331 175.328 -0.137 0.000 1.129 249 H CA -0.872 54.885 56.048 -0.486 0.000 1.230 249 H CB 0.831 30.517 29.762 -0.126 0.000 1.827 249 H HN 0.180 nan 8.280 nan 0.000 0.530 250 L N 6.268 127.223 121.223 -0.447 0.000 2.276 250 L HA 0.449 4.794 4.340 0.009 0.000 0.286 250 L C -1.031 175.643 176.870 -0.327 0.000 1.024 250 L CA -0.302 54.471 54.840 -0.112 0.000 0.826 250 L CB 0.356 42.409 42.059 -0.011 0.000 1.211 250 L HN 0.646 nan 8.230 nan 0.000 0.422 251 I N 6.371 126.979 120.570 0.063 0.000 2.517 251 I HA 0.286 4.461 4.170 0.009 0.000 0.285 251 I C 1.373 177.588 176.117 0.163 0.000 1.106 251 I CA 0.688 62.100 61.300 0.188 0.000 1.402 251 I CB 0.348 38.517 38.000 0.281 0.000 1.399 251 I HN 0.923 nan 8.210 nan 0.000 0.535 252 G N 4.160 113.013 108.800 0.088 0.000 2.175 252 G HA2 -0.164 3.801 3.960 0.009 0.000 0.244 252 G HA3 -0.164 3.801 3.960 0.009 0.000 0.244 252 G C 0.284 175.300 174.900 0.193 0.000 0.982 252 G CA -0.140 45.010 45.100 0.084 0.000 0.641 252 G HN 0.986 nan 8.290 nan 0.000 0.527 253 G N -1.516 107.271 108.800 -0.020 0.000 3.243 253 G HA2 0.777 4.743 3.960 0.009 0.000 0.248 253 G HA3 0.777 4.743 3.960 0.009 0.000 0.248 253 G C -0.946 173.497 174.900 -0.763 0.000 1.267 253 G CA -0.246 44.656 45.100 -0.330 0.000 0.906 253 G HN 0.590 nan 8.290 nan 0.000 0.592 254 H N -2.546 116.126 119.070 -0.663 0.000 2.960 254 H HA 0.546 5.108 4.556 0.009 0.000 0.323 254 H C 0.008 175.194 175.328 -0.238 0.000 1.326 254 H CA -0.092 55.817 56.048 -0.232 0.000 1.124 254 H CB 1.807 31.542 29.762 -0.045 0.000 1.853 254 H HN 0.784 nan 8.280 nan 0.000 0.536 255 G N 0.363 109.167 108.800 0.007 0.000 2.475 255 G HA2 0.117 4.083 3.960 0.009 0.000 0.322 255 G HA3 0.117 4.083 3.960 0.009 0.000 0.322 255 G C -0.167 174.591 174.900 -0.236 0.000 1.044 255 G CA -0.338 44.524 45.100 -0.396 0.000 1.047 255 G HN 0.570 nan 8.290 nan 0.000 0.436 256 D N 2.017 122.349 120.400 -0.114 0.000 2.104 256 D HA -0.057 4.588 4.640 0.009 0.000 0.194 256 D C -0.006 175.905 176.300 -0.649 0.000 0.994 256 D CA 1.260 55.074 54.000 -0.310 0.000 0.830 256 D CB 0.209 40.887 40.800 -0.203 0.000 0.959 256 D HN 0.582 nan 8.370 nan 0.000 0.452 257 W N -0.484 120.671 121.300 -0.243 0.000 2.900 257 W HA 0.487 5.152 4.660 0.009 0.000 0.336 257 W C -1.261 174.952 176.519 -0.510 0.000 1.064 257 W CA -0.739 56.365 57.345 -0.401 0.000 1.237 257 W CB 1.717 30.936 29.460 -0.401 0.000 1.391 257 W HN -0.462 nan 8.180 nan 0.000 0.468 258 V N 2.793 122.485 119.914 -0.370 0.000 2.638 258 V HA 0.397 4.522 4.120 0.009 0.000 0.306 258 V C -0.865 175.023 176.094 -0.345 0.000 1.052 258 V CA -0.927 61.141 62.300 -0.388 0.000 0.885 258 V CB 1.926 33.401 31.823 -0.579 0.000 0.999 258 V HN 0.543 nan 8.190 nan 0.000 0.424 259 W N 4.127 125.422 121.300 -0.008 0.000 2.296 259 W HA 0.302 4.967 4.660 0.009 0.000 0.333 259 W C 1.229 177.738 176.519 -0.016 0.000 0.931 259 W CA -0.368 56.988 57.345 0.018 0.000 1.538 259 W CB 1.015 30.504 29.460 0.048 0.000 1.417 259 W HN 0.977 nan 8.180 nan 0.000 0.380 260 E N -0.244 120.049 120.200 0.155 0.000 2.204 260 E HA -0.178 4.177 4.350 0.009 0.000 0.194 260 E C 1.601 178.286 176.600 0.142 0.000 0.989 260 E CA 1.840 58.355 56.400 0.191 0.000 0.824 260 E CB -0.163 29.694 29.700 0.260 0.000 0.756 260 E HN 0.178 nan 8.360 nan 0.000 0.477 261 T N -3.174 111.445 114.554 0.109 0.000 3.100 261 T HA 0.299 4.654 4.350 0.009 0.000 0.253 261 T C 1.530 176.190 174.700 -0.067 0.000 1.118 261 T CA 0.228 62.349 62.100 0.035 0.000 1.058 261 T CB 0.315 69.208 68.868 0.042 0.000 0.953 261 T HN 0.466 nan 8.240 nan 0.000 0.515 262 G N 1.601 110.370 108.800 -0.051 0.000 2.137 262 G HA2 -0.187 3.778 3.960 0.009 0.000 0.237 262 G HA3 -0.187 3.778 3.960 0.009 0.000 0.237 262 G C -0.234 174.270 174.900 -0.661 0.000 1.002 262 G CA -0.216 44.712 45.100 -0.287 0.000 0.702 262 G HN 0.547 nan 8.290 nan 0.000 0.515 263 K N 0.029 120.169 120.400 -0.434 0.000 2.483 263 K HA 0.530 4.855 4.320 0.009 0.000 0.256 263 K C 0.393 176.819 176.600 -0.288 0.000 0.961 263 K CA -1.187 54.812 56.287 -0.480 0.000 0.873 263 K CB 0.790 33.146 32.500 -0.240 0.000 1.107 263 K HN -0.014 nan 8.250 nan 0.000 0.432 264 F N 0.842 120.600 119.950 -0.320 0.000 2.502 264 F HA -0.047 4.486 4.527 0.009 0.000 0.298 264 F C 1.966 177.723 175.800 -0.072 0.000 1.111 264 F CA 0.460 58.171 58.000 -0.482 0.000 1.445 264 F CB -0.575 38.089 39.000 -0.561 0.000 1.081 264 F HN 0.624 nan 8.300 nan 0.000 0.558 265 A N -0.709 122.199 122.820 0.148 0.000 2.167 265 A HA -0.027 4.298 4.320 0.009 0.000 0.214 265 A C 1.066 178.752 177.584 0.171 0.000 1.151 265 A CA 0.289 52.412 52.037 0.145 0.000 0.735 265 A CB -0.618 18.441 19.000 0.099 0.000 0.802 265 A HN 0.168 nan 8.150 nan 0.000 0.467 266 N N 1.270 120.107 118.700 0.228 0.000 2.524 266 N HA 0.309 5.055 4.740 0.009 0.000 0.283 266 N C -2.975 172.719 175.510 0.307 0.000 1.142 266 N CA -1.401 51.785 53.050 0.228 0.000 0.984 266 N CB 0.598 39.206 38.487 0.202 0.000 1.155 266 N HN 0.107 nan 8.380 nan 0.000 0.467 267 P HA 0.150 nan 4.420 nan 0.000 0.268 267 P C -2.447 174.793 177.300 -0.099 0.000 1.204 267 P CA -0.798 62.332 63.100 0.051 0.000 0.768 267 P CB -0.093 31.616 31.700 0.015 0.000 0.842 268 P HA 0.163 nan 4.420 nan 0.000 0.274 268 P C -0.346 176.871 177.300 -0.137 0.000 1.237 268 P CA -0.142 62.535 63.100 -0.705 0.000 0.793 268 P CB 0.934 31.835 31.700 -1.331 0.000 0.977 269 Q N 0.602 120.325 119.800 -0.128 0.000 2.227 269 Q HA 0.336 4.682 4.340 0.009 0.000 0.245 269 Q C 0.405 176.333 176.000 -0.121 0.000 0.926 269 Q CA -0.569 55.209 55.803 -0.041 0.000 0.895 269 Q CB 1.403 30.105 28.738 -0.059 0.000 1.230 269 Q HN 0.465 nan 8.270 nan 0.000 0.450 270 R N 0.355 120.692 120.500 -0.271 0.000 2.787 270 R HA 0.400 4.746 4.340 0.009 0.000 0.271 270 R C -0.763 175.307 176.300 -0.383 0.000 0.993 270 R CA -0.657 55.066 56.100 -0.627 0.000 0.993 270 R CB 1.036 30.634 30.300 -1.171 0.000 1.155 270 R HN 0.529 nan 8.270 nan 0.000 0.486 271 D N 0.207 120.371 120.400 -0.394 0.000 3.041 271 D HA -0.139 4.507 4.640 0.009 0.000 0.220 271 D C -0.345 175.927 176.300 -0.047 0.000 1.157 271 D CA 0.861 54.711 54.000 -0.250 0.000 0.876 271 D CB -0.997 39.648 40.800 -0.260 0.000 1.107 271 D HN 0.473 nan 8.370 nan 0.000 0.422 272 L N 1.060 122.276 121.223 -0.011 0.000 2.456 272 L HA 0.056 4.402 4.340 0.009 0.000 0.272 272 L C 2.235 179.303 176.870 0.331 0.000 1.189 272 L CA 0.233 55.162 54.840 0.150 0.000 0.846 272 L CB 0.520 42.679 42.059 0.166 0.000 1.111 272 L HN 0.121 nan 8.230 nan 0.000 0.475 273 E N 0.835 121.222 120.200 0.312 0.000 2.060 273 E HA 0.011 4.366 4.350 0.009 0.000 0.189 273 E C -0.181 176.652 176.600 0.389 0.000 0.974 273 E CA 0.543 57.122 56.400 0.298 0.000 0.808 273 E CB 0.258 30.085 29.700 0.212 0.000 0.768 273 E HN 0.604 nan 8.360 nan 0.000 0.453 274 T N 0.676 115.424 114.554 0.323 0.000 2.952 274 T HA 0.439 4.795 4.350 0.009 0.000 0.305 274 T C -1.464 173.423 174.700 0.312 0.000 1.064 274 T CA -0.874 61.319 62.100 0.154 0.000 1.008 274 T CB 1.110 69.967 68.868 -0.019 0.000 1.078 274 T HN 0.395 nan 8.240 nan 0.000 0.459 275 W N 1.479 122.831 121.300 0.088 0.000 3.164 275 W HA 0.885 5.550 4.660 0.008 0.000 0.325 275 W C -1.537 175.082 176.519 0.166 0.000 1.228 275 W CA -1.409 55.997 57.345 0.102 0.000 1.024 275 W CB 0.707 30.216 29.460 0.082 0.000 1.534 275 W HN 0.488 nan 8.180 nan 0.000 0.614 276 F N 2.471 122.539 119.950 0.197 0.000 2.536 276 F HA 0.525 5.057 4.527 0.009 0.000 0.322 276 F C -1.113 174.732 175.800 0.074 0.000 1.144 276 F CA -1.886 56.146 58.000 0.052 0.000 0.924 276 F CB 0.979 40.008 39.000 0.048 0.000 1.181 276 F HN 0.119 nan 8.300 nan 0.000 0.438 277 I N 6.181 126.501 120.570 -0.416 0.000 2.328 277 I HA 0.345 4.521 4.170 0.009 0.000 0.287 277 I C 0.162 175.896 176.117 -0.638 0.000 1.012 277 I CA -0.633 60.460 61.300 -0.346 0.000 1.195 277 I CB 1.154 39.019 38.000 -0.224 0.000 1.350 277 I HN 0.529 nan 8.210 nan 0.000 0.464 278 R N 3.436 123.666 120.500 -0.450 0.000 2.522 278 R HA 0.255 4.600 4.340 0.009 0.000 0.284 278 R C 0.885 177.061 176.300 -0.206 0.000 1.032 278 R CA -0.090 55.806 56.100 -0.339 0.000 1.049 278 R CB 0.315 30.568 30.300 -0.079 0.000 0.956 278 R HN 0.824 nan 8.270 nan 0.000 0.422 279 G N 1.081 109.779 108.800 -0.170 0.000 2.178 279 G HA2 0.264 4.230 3.960 0.009 0.000 0.244 279 G HA3 0.264 4.230 3.960 0.009 0.000 0.244 279 G C 0.873 175.754 174.900 -0.032 0.000 1.213 279 G CA 0.290 45.338 45.100 -0.088 0.000 0.912 279 G HN 0.847 nan 8.290 nan 0.000 0.474 280 G N 0.367 109.158 108.800 -0.015 0.000 2.140 280 G HA2 0.137 4.103 3.960 0.009 0.000 0.211 280 G HA3 0.137 4.103 3.960 0.009 0.000 0.211 280 G C 0.330 175.330 174.900 0.167 0.000 1.013 280 G CA 0.692 45.854 45.100 0.103 0.000 0.705 280 G HN 2.242 nan 8.290 nan 0.000 0.508 281 S N -1.668 114.055 115.700 0.039 0.000 2.625 281 S HA 0.965 5.440 4.470 0.009 0.000 0.271 281 S C -0.441 174.134 174.600 -0.041 0.000 1.161 281 S CA 0.224 58.441 58.200 0.027 0.000 0.820 281 S CB 2.085 65.281 63.200 -0.006 0.000 1.137 281 S HN 2.001 nan 8.310 nan 0.000 0.470 282 A N 0.233 123.015 122.820 -0.063 0.000 2.365 282 A HA 0.955 5.281 4.320 0.009 0.000 0.318 282 A C 0.194 177.737 177.584 -0.068 0.000 1.091 282 A CA -0.386 51.614 52.037 -0.062 0.000 0.763 282 A CB 1.181 20.130 19.000 -0.084 0.000 1.248 282 A HN 1.633 nan 8.150 nan 0.000 0.442 283 G N -0.522 108.296 108.800 0.029 0.000 2.685 283 G HA2 0.825 4.791 3.960 0.009 0.000 0.298 283 G HA3 0.825 4.791 3.960 0.009 0.000 0.298 283 G C -0.722 174.266 174.900 0.146 0.000 1.277 283 G CA -0.150 45.000 45.100 0.083 0.000 0.986 283 G HN 1.766 nan 8.290 nan 0.000 0.487 284 A N -0.977 121.966 122.820 0.206 0.000 2.427 284 A HA 0.892 5.218 4.320 0.009 0.000 0.298 284 A C -0.427 177.313 177.584 0.261 0.000 1.036 284 A CA -0.031 52.161 52.037 0.259 0.000 0.701 284 A CB 1.573 20.770 19.000 0.329 0.000 1.250 284 A HN 2.074 nan 8.150 nan 0.000 0.412 285 A N 2.232 125.134 122.820 0.136 0.000 2.371 285 A HA 0.756 5.082 4.320 0.009 0.000 0.311 285 A C -0.945 176.663 177.584 0.040 0.000 1.068 285 A CA -0.414 51.575 52.037 -0.079 0.000 0.744 285 A CB 0.866 19.592 19.000 -0.457 0.000 1.239 285 A HN 0.839 nan 8.150 nan 0.000 0.435 286 L N 2.022 123.286 121.223 0.068 0.000 2.307 286 L HA 0.558 4.904 4.340 0.009 0.000 0.282 286 L C -0.917 175.989 176.870 0.059 0.000 1.051 286 L CA -0.593 54.305 54.840 0.097 0.000 0.804 286 L CB 1.354 43.530 42.059 0.195 0.000 1.197 286 L HN 0.782 nan 8.230 nan 0.000 0.431 287 Y N 1.220 121.426 120.300 -0.156 0.000 2.433 287 Y HA 0.365 4.920 4.550 0.009 0.000 0.337 287 Y C -0.610 175.087 175.900 -0.338 0.000 1.026 287 Y CA -0.820 57.107 58.100 -0.289 0.000 1.037 287 Y CB 2.113 40.316 38.460 -0.427 0.000 1.245 287 Y HN 0.449 nan 8.280 nan 0.000 0.443 288 T N 7.293 121.300 114.554 -0.911 0.000 2.743 288 T HA 0.368 4.724 4.350 0.009 0.000 0.292 288 T C -0.647 173.424 174.700 -1.049 0.000 0.972 288 T CA -0.219 61.456 62.100 -0.709 0.000 0.967 288 T CB -0.376 68.264 68.868 -0.380 0.000 0.926 288 T HN 0.341 nan 8.240 nan 0.000 0.459 289 F N 2.692 122.356 119.950 -0.476 0.000 2.529 289 F HA 0.230 4.764 4.527 0.012 0.000 0.365 289 F C 1.748 177.456 175.800 -0.153 0.000 1.102 289 F CA 0.048 57.885 58.000 -0.271 0.000 1.271 289 F CB 0.788 39.740 39.000 -0.079 0.000 1.120 289 F HN 0.455 nan 8.300 nan 0.000 0.579 290 K N 1.219 121.695 120.400 0.126 0.000 2.450 290 K HA 0.165 4.490 4.320 0.009 0.000 0.206 290 K C -0.163 176.478 176.600 0.068 0.000 1.148 290 K CA 0.086 56.404 56.287 0.052 0.000 1.014 290 K CB 0.885 33.380 32.500 -0.008 0.000 0.966 290 K HN 0.528 nan 8.250 nan 0.000 0.566 291 Q N 1.130 121.063 119.800 0.222 0.000 2.347 291 Q HA 0.371 4.716 4.340 0.009 0.000 0.271 291 Q C -2.715 173.506 176.000 0.368 0.000 1.064 291 Q CA -1.995 53.899 55.803 0.152 0.000 0.800 291 Q CB 2.675 31.422 28.738 0.015 0.000 1.304 291 Q HN -0.027 nan 8.270 nan 0.000 0.438 292 P HA 0.573 nan 4.420 nan 0.000 0.278 292 P C -0.068 177.440 177.300 0.347 0.000 1.266 292 P CA 0.191 63.477 63.100 0.309 0.000 0.807 292 P CB 1.186 33.034 31.700 0.247 0.000 1.094 293 G N -1.454 107.492 108.800 0.244 0.000 2.343 293 G HA2 0.071 4.037 3.960 0.009 0.000 0.465 293 G HA3 0.071 4.037 3.960 0.009 0.000 0.465 293 G C -1.636 173.350 174.900 0.143 0.000 1.282 293 G CA -0.677 44.507 45.100 0.140 0.000 0.996 293 G HN 0.395 nan 8.290 nan 0.000 0.521 294 V N 1.242 121.178 119.914 0.037 0.000 2.364 294 V HA 0.540 4.666 4.120 0.009 0.000 0.272 294 V C -0.338 175.779 176.094 0.038 0.000 1.036 294 V CA -0.521 61.812 62.300 0.056 0.000 0.880 294 V CB 0.390 32.175 31.823 -0.064 0.000 0.991 294 V HN 0.561 nan 8.190 nan 0.000 0.460 295 Y N 2.482 122.833 120.300 0.084 0.000 2.354 295 Y HA 0.686 5.240 4.550 0.008 0.000 0.322 295 Y C 0.626 176.638 175.900 0.187 0.000 1.253 295 Y CA -0.579 57.617 58.100 0.160 0.000 1.272 295 Y CB 1.305 39.916 38.460 0.251 0.000 1.255 295 Y HN 0.674 nan 8.280 nan 0.000 0.500 296 A N 1.963 124.999 122.820 0.361 0.000 2.312 296 A HA 0.546 4.872 4.320 0.009 0.000 0.326 296 A C -1.974 175.843 177.584 0.389 0.000 1.172 296 A CA -0.513 51.752 52.037 0.380 0.000 0.821 296 A CB 0.259 19.431 19.000 0.287 0.000 1.166 296 A HN 0.665 nan 8.150 nan 0.000 0.493 297 Y N 3.423 123.864 120.300 0.234 0.000 2.328 297 Y HA 0.587 5.142 4.550 0.009 0.000 0.333 297 Y C -1.057 175.013 175.900 0.284 0.000 0.958 297 Y CA -1.351 56.876 58.100 0.212 0.000 1.167 297 Y CB 1.210 39.790 38.460 0.201 0.000 1.151 297 Y HN 0.775 nan 8.280 nan 0.000 0.470 298 L N 2.931 124.024 121.223 -0.216 0.000 2.568 298 L HA 0.576 4.921 4.340 0.009 0.000 0.257 298 L C -1.177 175.571 176.870 -0.203 0.000 1.024 298 L CA -1.288 53.459 54.840 -0.156 0.000 0.854 298 L CB 1.200 43.106 42.059 -0.255 0.000 1.460 298 L HN 0.548 nan 8.230 nan 0.000 0.409 299 N N 0.446 119.067 118.700 -0.132 0.000 2.442 299 N HA 0.049 4.794 4.740 0.009 0.000 0.265 299 N C 0.094 175.530 175.510 -0.124 0.000 1.138 299 N CA 0.239 53.212 53.050 -0.127 0.000 0.956 299 N CB 0.222 38.662 38.487 -0.078 0.000 1.067 299 N HN 0.800 nan 8.380 nan 0.000 0.474 300 H N 3.149 122.124 119.070 -0.158 0.000 2.592 300 H HA 0.066 4.627 4.556 0.009 0.000 0.291 300 H C -0.355 174.922 175.328 -0.085 0.000 1.052 300 H CA -0.020 55.946 56.048 -0.137 0.000 1.175 300 H CB -0.144 29.489 29.762 -0.214 0.000 1.378 300 H HN 0.518 nan 8.280 nan 0.000 0.576 301 N N 1.485 120.206 118.700 0.034 0.000 2.439 301 N HA -0.011 4.734 4.740 0.009 0.000 0.243 301 N C 1.059 176.551 175.510 -0.029 0.000 1.088 301 N CA -0.149 52.915 53.050 0.023 0.000 0.940 301 N CB 0.433 38.930 38.487 0.016 0.000 1.180 301 N HN 0.350 nan 8.380 nan 0.000 0.505 302 L N 3.807 125.018 121.223 -0.021 0.000 2.275 302 L HA -0.063 4.283 4.340 0.009 0.000 0.215 302 L C 1.924 178.853 176.870 0.099 0.000 1.119 302 L CA 0.653 55.508 54.840 0.026 0.000 0.790 302 L CB -0.096 41.975 42.059 0.020 0.000 0.919 302 L HN 0.566 nan 8.230 nan 0.000 0.443 303 I N -0.137 120.453 120.570 0.033 0.000 2.142 303 I HA -0.266 3.910 4.170 0.009 0.000 0.240 303 I C 2.396 178.504 176.117 -0.015 0.000 1.078 303 I CA 1.397 62.708 61.300 0.019 0.000 1.343 303 I CB -0.347 37.652 38.000 -0.001 0.000 1.046 303 I HN 0.238 nan 8.210 nan 0.000 0.405 304 E N 1.018 121.192 120.200 -0.043 0.000 2.118 304 E HA -0.232 4.124 4.350 0.009 0.000 0.195 304 E C 2.291 178.796 176.600 -0.158 0.000 0.992 304 E CA 1.355 57.704 56.400 -0.085 0.000 0.804 304 E CB -0.185 29.473 29.700 -0.069 0.000 0.741 304 E HN 0.555 nan 8.360 nan 0.000 0.458 305 A N 0.628 123.332 122.820 -0.194 0.000 1.832 305 A HA -0.104 4.221 4.320 0.009 0.000 0.214 305 A C 1.841 179.182 177.584 -0.406 0.000 1.204 305 A CA 1.080 52.881 52.037 -0.392 0.000 0.606 305 A CB -0.651 18.044 19.000 -0.508 0.000 0.849 305 A HN 0.157 nan 8.150 nan 0.000 0.445 306 F N -0.256 119.605 119.950 -0.149 0.000 2.270 306 F HA 0.050 4.583 4.527 0.009 0.000 0.295 306 F C 2.554 178.295 175.800 -0.098 0.000 1.087 306 F CA 1.180 59.111 58.000 -0.114 0.000 1.365 306 F CB 0.059 39.002 39.000 -0.095 0.000 1.056 306 F HN 0.148 nan 8.300 nan 0.000 0.506 307 E N 0.003 120.248 120.200 0.075 0.000 2.102 307 E HA 0.060 4.415 4.350 0.009 0.000 0.190 307 E C 2.255 178.823 176.600 -0.053 0.000 0.971 307 E CA 0.846 57.252 56.400 0.010 0.000 0.821 307 E CB -0.155 29.544 29.700 -0.001 0.000 0.777 307 E HN 0.358 nan 8.360 nan 0.000 0.460 308 L N -1.187 119.983 121.223 -0.088 0.000 2.513 308 L HA 0.247 4.592 4.340 0.009 0.000 0.222 308 L C 1.358 178.155 176.870 -0.122 0.000 1.096 308 L CA 0.668 55.434 54.840 -0.123 0.000 0.857 308 L CB 0.345 42.332 42.059 -0.121 0.000 1.026 308 L HN 0.259 nan 8.230 nan 0.000 0.469 309 G N -0.021 108.672 108.800 -0.177 0.000 2.205 309 G HA2 -0.166 3.800 3.960 0.009 0.000 0.180 309 G HA3 -0.166 3.800 3.960 0.009 0.000 0.180 309 G C 0.424 175.065 174.900 -0.432 0.000 1.004 309 G CA -0.141 44.822 45.100 -0.229 0.000 0.670 309 G HN 0.295 nan 8.290 nan 0.000 0.496 310 A N 0.213 122.720 122.820 -0.522 0.000 3.091 310 A HA 0.875 5.201 4.320 0.009 0.000 0.264 310 A C 0.704 177.533 177.584 -1.259 0.000 1.673 310 A CA 1.220 52.694 52.037 -0.937 0.000 1.362 310 A CB -0.732 17.983 19.000 -0.475 0.000 1.137 310 A HN 2.100 nan 8.150 nan 0.000 0.617 311 A N -0.039 122.021 122.820 -1.266 0.000 2.566 311 A HA 0.812 5.137 4.320 0.009 0.000 0.297 311 A C -0.101 177.258 177.584 -0.376 0.000 1.059 311 A CA 0.075 51.685 52.037 -0.712 0.000 0.691 311 A CB 0.924 19.538 19.000 -0.644 0.000 1.282 311 A HN 1.497 nan 8.150 nan 0.000 0.401 312 G N -0.250 108.571 108.800 0.034 0.000 2.798 312 G HA2 0.699 4.665 3.960 0.009 0.000 0.286 312 G HA3 0.699 4.665 3.960 0.009 0.000 0.286 312 G C -1.318 173.642 174.900 0.100 0.000 1.389 312 G CA -0.558 44.575 45.100 0.054 0.000 0.894 312 G HN 0.853 nan 8.290 nan 0.000 0.488 313 H N -1.287 117.867 119.070 0.139 0.000 2.622 313 H HA 0.576 5.137 4.556 0.009 0.000 0.363 313 H C -0.656 174.727 175.328 0.093 0.000 1.151 313 H CA -0.738 55.386 56.048 0.127 0.000 1.184 313 H CB 2.687 32.500 29.762 0.085 0.000 1.643 313 H HN 0.209 nan 8.280 nan 0.000 0.531 314 I N 2.267 122.993 120.570 0.261 0.000 2.418 314 I HA 0.224 4.399 4.170 0.009 0.000 0.287 314 I C -0.514 175.664 176.117 0.102 0.000 1.008 314 I CA -0.663 60.701 61.300 0.106 0.000 1.104 314 I CB 1.805 39.843 38.000 0.064 0.000 1.264 314 I HN 0.333 nan 8.210 nan 0.000 0.438 315 K N 6.214 126.633 120.400 0.032 0.000 2.234 315 K HA 0.588 4.914 4.320 0.009 0.000 0.277 315 K C -1.309 175.268 176.600 -0.039 0.000 1.038 315 K CA -0.419 55.888 56.287 0.032 0.000 0.888 315 K CB 1.324 33.845 32.500 0.034 0.000 1.091 315 K HN 0.440 nan 8.250 nan 0.000 0.467 316 V N 3.273 123.175 119.914 -0.021 0.000 2.409 316 V HA 0.149 4.275 4.120 0.009 0.000 0.291 316 V C -0.387 175.712 176.094 0.009 0.000 1.020 316 V CA -0.917 61.313 62.300 -0.117 0.000 0.848 316 V CB 1.536 33.190 31.823 -0.281 0.000 0.990 316 V HN 0.747 nan 8.190 nan 0.000 0.430 317 E N 2.321 122.523 120.200 0.002 0.000 2.349 317 E HA 0.790 5.146 4.350 0.009 0.000 0.262 317 E C 0.585 177.224 176.600 0.065 0.000 1.088 317 E CA 0.140 56.566 56.400 0.043 0.000 0.899 317 E CB 1.687 31.408 29.700 0.035 0.000 1.044 317 E HN 1.548 nan 8.360 nan 0.000 0.420 318 G N -0.362 108.489 108.800 0.084 0.000 2.346 318 G HA2 0.162 4.128 3.960 0.009 0.000 0.294 318 G HA3 0.162 4.128 3.960 0.009 0.000 0.294 318 G C -1.032 173.940 174.900 0.121 0.000 1.294 318 G CA -0.635 44.520 45.100 0.092 0.000 0.962 318 G HN 0.501 nan 8.290 nan 0.000 0.508 319 K N 0.155 120.624 120.400 0.115 0.000 2.213 319 K HA 0.449 4.774 4.320 0.009 0.000 0.270 319 K C 0.033 176.737 176.600 0.174 0.000 1.002 319 K CA -0.641 55.730 56.287 0.140 0.000 0.868 319 K CB 1.329 33.888 32.500 0.098 0.000 1.093 319 K HN 0.614 nan 8.250 nan 0.000 0.454 320 W N 3.832 125.164 121.300 0.054 0.000 2.193 320 W HA 0.080 4.745 4.660 0.008 0.000 0.338 320 W C 0.024 176.576 176.519 0.055 0.000 1.310 320 W CA 0.332 57.712 57.345 0.057 0.000 1.243 320 W CB 0.439 29.925 29.460 0.043 0.000 1.165 320 W HN 0.554 nan 8.180 nan 0.000 0.566 321 N N 4.427 122.682 118.700 -0.742 0.000 2.558 321 N HA 0.029 4.774 4.740 0.009 0.000 0.242 321 N C 0.219 175.441 175.510 -0.480 0.000 0.979 321 N CA -0.129 52.651 53.050 -0.450 0.000 0.931 321 N CB 0.701 38.976 38.487 -0.352 0.000 1.122 321 N HN 0.317 nan 8.380 nan 0.000 0.508 322 D N 1.663 122.028 120.400 -0.058 0.000 2.269 322 D HA -0.081 4.565 4.640 0.009 0.000 0.208 322 D C 0.617 176.947 176.300 0.050 0.000 0.963 322 D CA 0.808 54.888 54.000 0.132 0.000 0.864 322 D CB 0.464 41.381 40.800 0.195 0.000 0.936 322 D HN 0.556 nan 8.370 nan 0.000 0.505 323 D N -0.053 120.339 120.400 -0.014 0.000 2.097 323 D HA -0.092 4.553 4.640 0.009 0.000 0.197 323 D C 2.301 178.586 176.300 -0.026 0.000 0.984 323 D CA 0.481 54.474 54.000 -0.012 0.000 0.826 323 D CB -0.222 40.564 40.800 -0.023 0.000 0.973 323 D HN 0.261 nan 8.370 nan 0.000 0.460 324 L N -0.978 120.193 121.223 -0.086 0.000 2.056 324 L HA 0.031 4.376 4.340 0.009 0.000 0.207 324 L C 1.232 178.082 176.870 -0.032 0.000 1.078 324 L CA 0.655 55.446 54.840 -0.082 0.000 0.749 324 L CB 0.052 42.022 42.059 -0.150 0.000 0.901 324 L HN 0.041 nan 8.230 nan 0.000 0.433 325 M N -0.619 118.965 119.600 -0.026 0.000 2.322 325 M HA 0.320 4.806 4.480 0.009 0.000 0.285 325 M C -1.659 174.864 176.300 0.371 0.000 1.119 325 M CA -0.509 54.892 55.300 0.168 0.000 0.953 325 M CB 2.134 34.883 32.600 0.248 0.000 1.701 325 M HN -0.222 nan 8.290 nan 0.000 0.479 326 K N 2.992 123.559 120.400 0.278 0.000 2.513 326 K HA 0.309 4.635 4.320 0.009 0.000 0.251 326 K C -1.447 175.243 176.600 0.149 0.000 0.939 326 K CA -0.520 55.919 56.287 0.254 0.000 0.793 326 K CB 2.429 35.036 32.500 0.180 0.000 1.241 326 K HN 0.819 nan 8.250 nan 0.000 0.431 327 Q N 5.926 125.783 119.800 0.095 0.000 2.348 327 Q HA 0.082 4.428 4.340 0.009 0.000 0.251 327 Q C 0.722 176.742 176.000 0.034 0.000 1.113 327 Q CA -0.330 55.496 55.803 0.038 0.000 0.902 327 Q CB 0.493 29.220 28.738 -0.017 0.000 1.333 327 Q HN 0.624 nan 8.270 nan 0.000 0.457 328 I N 2.384 122.977 120.570 0.038 0.000 2.233 328 I HA -0.111 4.064 4.170 0.009 0.000 0.243 328 I C 0.481 176.608 176.117 0.018 0.000 1.093 328 I CA 1.455 62.774 61.300 0.031 0.000 1.380 328 I CB -0.451 37.569 38.000 0.033 0.000 1.067 328 I HN 0.501 nan 8.210 nan 0.000 0.413 329 K N 1.142 121.550 120.400 0.012 0.000 2.507 329 K HA 0.556 4.882 4.320 0.009 0.000 0.252 329 K C -0.616 175.983 176.600 -0.002 0.000 0.943 329 K CA -0.448 55.842 56.287 0.004 0.000 0.808 329 K CB 2.526 35.029 32.500 0.005 0.000 1.142 329 K HN -0.007 nan 8.250 nan 0.000 0.426 330 A N 3.991 126.805 122.820 -0.010 0.000 2.466 330 A HA 0.339 4.664 4.320 0.009 0.000 0.238 330 A C -1.948 175.628 177.584 -0.014 0.000 1.074 330 A CA -0.765 51.261 52.037 -0.018 0.000 0.774 330 A CB -0.694 18.291 19.000 -0.025 0.000 1.015 330 A HN 0.399 nan 8.150 nan 0.000 0.498 331 P HA 0.293 nan 4.420 nan 0.000 0.260 331 P C -0.364 176.929 177.300 -0.013 0.000 1.172 331 P CA 1.164 64.255 63.100 -0.014 0.000 0.760 331 P CB 0.353 32.043 31.700 -0.017 0.000 0.773 332 A N 4.343 127.157 122.820 -0.010 0.000 2.606 332 A HA 0.683 5.008 4.320 0.009 0.000 0.293 332 A C -2.719 174.861 177.584 -0.007 0.000 1.082 332 A CA -1.257 50.774 52.037 -0.009 0.000 0.685 332 A CB -0.132 18.864 19.000 -0.007 0.000 1.284 332 A HN 0.344 nan 8.150 nan 0.000 0.408 333 P HA 0.327 nan 4.420 nan 0.000 0.266 333 P C -0.534 176.763 177.300 -0.005 0.000 1.195 333 P CA 0.065 63.161 63.100 -0.006 0.000 0.768 333 P CB 0.127 31.823 31.700 -0.006 0.000 0.838 334 I N 3.989 124.556 120.570 -0.005 0.000 2.668 334 I HA 0.025 4.200 4.170 0.009 0.000 0.285 334 I C -1.095 175.021 176.117 -0.003 0.000 1.168 334 I CA -1.218 60.080 61.300 -0.003 0.000 1.424 334 I CB -0.442 37.556 38.000 -0.004 0.000 1.377 334 I HN 0.403 nan 8.210 nan 0.000 0.560 335 P HA 0.000 nan 4.420 nan 0.000 0.216 335 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 335 P CB 0.000 31.700 31.700 -0.001 0.000 0.726