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 1mdw_1_B DATA FIRST_RESID 23 DATA SEQUENCE RAIKYLNQDY ETLRNECLEA GALFQDPSFP ALPSSLGFKE LGPYSSKTRG DATA SEQUENCE IEWKRPTEIC ADPQFIIGGA TRTDICQGAL GDSWLLAAIA SLTLNEEILA DATA SEQUENCE RVVPLDQSFQ ENYAGIFHFQ FWQYGEWVEV VVDDRLPTKD GELLFVHSAE DATA SEQUENCE GSEFWSALLE KAYAKINGCY EALSXXXXXE GFEDFTGGIA EWYELRKPPP DATA SEQUENCE NLFKIIQKAL EKGSLLGCSI DITSAADSEA VTYQKLVKGH AYSVTGAEEV DATA SEQUENCE ESSGSLQKLI RIRNPWGQVE WTGKWNDNCP SWNTVDPEVR ANLTERQEDG DATA SEQUENCE EFWMSFSDFL RHYSRLEICN LTP 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 23 R HA 0.000 nan 4.340 nan 0.000 0.208 23 R C 0.000 176.331 176.300 0.052 0.000 0.893 23 R CA 0.000 56.126 56.100 0.044 0.000 0.921 23 R CB 0.000 30.319 30.300 0.032 0.000 0.687 24 A N 1.109 123.988 122.820 0.099 0.000 2.012 24 A HA -0.124 4.201 4.320 0.008 0.000 0.504 24 A C -0.348 177.300 177.584 0.107 0.000 0.596 24 A CA -0.011 52.102 52.037 0.127 0.000 0.413 24 A CB -1.297 17.742 19.000 0.066 0.000 2.918 24 A HN 0.572 nan 8.150 nan 0.000 0.406 25 I N 2.837 123.480 120.570 0.121 0.000 2.533 25 I HA 0.098 4.272 4.170 0.008 0.000 0.284 25 I C 1.030 177.217 176.117 0.116 0.000 1.109 25 I CA 0.384 61.743 61.300 0.098 0.000 1.412 25 I CB 0.763 38.814 38.000 0.084 0.000 1.396 25 I HN 0.559 nan 8.210 nan 0.000 0.543 26 K N 6.492 126.952 120.400 0.100 0.000 2.316 26 K HA 0.136 4.460 4.320 0.008 0.000 0.289 26 K C -0.542 176.149 176.600 0.151 0.000 1.070 26 K CA -0.573 55.786 56.287 0.120 0.000 0.928 26 K CB 0.524 33.072 32.500 0.079 0.000 1.039 26 K HN 0.329 nan 8.250 nan 0.000 0.480 27 Y N 4.161 124.499 120.300 0.063 0.000 2.632 27 Y HA -0.112 4.442 4.550 0.007 0.000 0.329 27 Y C 0.872 176.808 175.900 0.061 0.000 1.174 27 Y CA 0.322 58.457 58.100 0.058 0.000 1.469 27 Y CB 0.006 38.512 38.460 0.076 0.000 1.242 27 Y HN 0.668 nan 8.280 nan 0.000 0.540 28 L N 4.683 125.641 121.223 -0.442 0.000 4.179 28 L HA -0.483 3.861 4.340 0.008 0.000 0.418 28 L C 0.932 177.733 176.870 -0.115 0.000 1.168 28 L CA 1.096 55.729 54.840 -0.345 0.000 0.972 28 L CB -1.742 40.060 42.059 -0.428 0.000 2.005 28 L HN 0.997 nan 8.230 nan 0.000 0.935 29 N N 0.183 118.854 118.700 -0.049 0.000 2.708 29 N HA -0.223 4.521 4.740 0.008 0.000 0.249 29 N C 0.265 175.779 175.510 0.007 0.000 1.097 29 N CA 0.736 53.782 53.050 -0.006 0.000 0.710 29 N CB -0.156 38.322 38.487 -0.015 0.000 1.032 29 N HN 0.621 nan 8.380 nan 0.000 0.551 30 Q N 0.904 120.722 119.800 0.030 0.000 2.296 30 Q HA 0.170 4.515 4.340 0.008 0.000 0.257 30 Q C -0.942 175.079 176.000 0.034 0.000 0.942 30 Q CA -0.296 55.533 55.803 0.044 0.000 0.939 30 Q CB 1.263 30.060 28.738 0.099 0.000 1.198 30 Q HN 0.211 nan 8.270 nan 0.000 0.429 31 D N 1.312 121.704 120.400 -0.014 0.000 2.329 31 D HA 0.031 4.676 4.640 0.008 0.000 0.232 31 D C 0.231 176.471 176.300 -0.101 0.000 1.088 31 D CA -0.245 53.734 54.000 -0.034 0.000 0.835 31 D CB 0.579 41.347 40.800 -0.054 0.000 1.078 31 D HN 0.529 nan 8.370 nan 0.000 0.495 32 Y N 3.685 123.852 120.300 -0.223 0.000 2.030 32 Y HA -0.283 4.271 4.550 0.007 0.000 0.274 32 Y C 1.983 177.654 175.900 -0.383 0.000 1.153 32 Y CA 2.280 60.157 58.100 -0.371 0.000 1.115 32 Y CB 0.096 38.216 38.460 -0.567 0.000 0.969 32 Y HN 0.612 nan 8.280 nan 0.000 0.488 33 E N -0.740 119.169 120.200 -0.485 0.000 2.058 33 E HA -0.231 4.123 4.350 0.008 0.000 0.194 33 E C 1.993 178.343 176.600 -0.416 0.000 0.997 33 E CA 2.198 58.288 56.400 -0.516 0.000 0.801 33 E CB -0.244 29.305 29.700 -0.252 0.000 0.746 33 E HN 0.562 nan 8.360 nan 0.000 0.450 34 T N 1.339 115.721 114.554 -0.287 0.000 2.708 34 T HA -0.142 4.213 4.350 0.008 0.000 0.266 34 T C 1.904 176.447 174.700 -0.261 0.000 1.037 34 T CA 1.343 63.310 62.100 -0.222 0.000 1.146 34 T CB -0.219 68.561 68.868 -0.146 0.000 0.865 34 T HN 0.158 nan 8.240 nan 0.000 0.435 35 L N 0.366 121.393 121.223 -0.328 0.000 2.093 35 L HA -0.034 4.310 4.340 0.008 0.000 0.208 35 L C 2.899 179.497 176.870 -0.454 0.000 1.085 35 L CA 1.183 55.797 54.840 -0.376 0.000 0.755 35 L CB -0.472 41.265 42.059 -0.537 0.000 0.904 35 L HN 0.162 nan 8.230 nan 0.000 0.435 36 R N 0.733 120.871 120.500 -0.603 0.000 2.073 36 R HA -0.162 4.183 4.340 0.008 0.000 0.234 36 R C 1.947 178.015 176.300 -0.387 0.000 1.134 36 R CA 2.027 57.770 56.100 -0.595 0.000 0.952 36 R CB -0.257 29.518 30.300 -0.875 0.000 0.850 36 R HN 0.497 nan 8.270 nan 0.000 0.433 37 N N 0.110 118.606 118.700 -0.341 0.000 2.188 37 N HA -0.198 4.546 4.740 0.008 0.000 0.184 37 N C 1.756 177.163 175.510 -0.172 0.000 1.018 37 N CA 1.016 53.928 53.050 -0.230 0.000 0.858 37 N CB -0.094 38.273 38.487 -0.201 0.000 0.989 37 N HN 0.387 nan 8.380 nan 0.000 0.426 38 E N 1.004 121.102 120.200 -0.171 0.000 2.085 38 E HA -0.206 4.149 4.350 0.008 0.000 0.194 38 E C 1.649 178.194 176.600 -0.092 0.000 0.994 38 E CA 1.109 57.441 56.400 -0.113 0.000 0.801 38 E CB 0.002 29.642 29.700 -0.099 0.000 0.743 38 E HN 0.398 nan 8.360 nan 0.000 0.453 39 C N 0.469 119.700 119.300 -0.114 0.000 2.466 39 C HA -0.005 4.460 4.460 0.008 0.000 0.278 39 C C 2.701 177.637 174.990 -0.091 0.000 1.288 39 C CA 0.205 59.176 59.018 -0.078 0.000 1.722 39 C CB -0.932 26.762 27.740 -0.077 0.000 2.017 39 C HN 0.469 nan 8.230 nan 0.000 0.488 40 L N 1.108 122.253 121.223 -0.129 0.000 2.046 40 L HA -0.130 4.214 4.340 0.008 0.000 0.208 40 L C 3.054 179.880 176.870 -0.075 0.000 1.077 40 L CA 2.203 56.978 54.840 -0.108 0.000 0.747 40 L CB -1.020 40.959 42.059 -0.132 0.000 0.896 40 L HN 0.513 nan 8.230 nan 0.000 0.432 41 E N 0.270 120.424 120.200 -0.077 0.000 2.150 41 E HA -0.098 4.257 4.350 0.008 0.000 0.193 41 E C 2.094 178.669 176.600 -0.042 0.000 0.985 41 E CA 1.277 57.643 56.400 -0.057 0.000 0.814 41 E CB -0.571 29.093 29.700 -0.061 0.000 0.752 41 E HN 0.590 nan 8.360 nan 0.000 0.466 42 A N -0.882 121.914 122.820 -0.041 0.000 2.218 42 A HA 0.478 4.803 4.320 0.008 0.000 0.209 42 A C 2.277 179.849 177.584 -0.020 0.000 1.168 42 A CA 1.170 53.191 52.037 -0.026 0.000 0.804 42 A CB -0.414 18.573 19.000 -0.021 0.000 0.834 42 A HN 1.534 nan 8.150 nan 0.000 0.482 43 G N -1.640 107.144 108.800 -0.026 0.000 2.198 43 G HA2 0.103 4.067 3.960 0.008 0.000 0.260 43 G HA3 0.103 4.067 3.960 0.008 0.000 0.260 43 G C 0.294 175.189 174.900 -0.008 0.000 1.025 43 G CA 0.631 45.722 45.100 -0.015 0.000 0.769 43 G HN 1.598 nan 8.290 nan 0.000 0.507 44 A N -0.972 121.840 122.820 -0.015 0.000 2.387 44 A HA 0.919 5.244 4.320 0.008 0.000 0.303 44 A C -0.001 177.577 177.584 -0.011 0.000 1.145 44 A CA -0.825 51.211 52.037 -0.002 0.000 0.801 44 A CB 1.220 20.223 19.000 0.004 0.000 1.342 44 A HN 0.721 nan 8.150 nan 0.000 0.440 45 L N 0.828 122.056 121.223 0.009 0.000 2.307 45 L HA 0.368 4.712 4.340 0.008 0.000 0.282 45 L C -0.340 176.574 176.870 0.074 0.000 1.051 45 L CA -0.550 54.296 54.840 0.010 0.000 0.804 45 L CB 1.136 43.220 42.059 0.041 0.000 1.197 45 L HN 0.754 nan 8.230 nan 0.000 0.431 46 F N 3.043 122.944 119.950 -0.081 0.000 2.608 46 F HA 0.018 4.550 4.527 0.008 0.000 0.380 46 F C 0.166 175.975 175.800 0.016 0.000 1.083 46 F CA 0.044 58.020 58.000 -0.039 0.000 1.266 46 F CB 0.204 39.176 39.000 -0.047 0.000 1.076 46 F HN 0.427 nan 8.300 nan 0.000 0.574 47 Q N 4.935 124.389 119.800 -0.576 0.000 2.454 47 Q HA 0.100 4.445 4.340 0.008 0.000 0.255 47 Q C -1.085 174.396 176.000 -0.864 0.000 1.034 47 Q CA -0.822 54.647 55.803 -0.557 0.000 0.736 47 Q CB 0.893 29.482 28.738 -0.249 0.000 1.210 47 Q HN 0.535 nan 8.270 nan 0.000 0.500 48 D N 3.574 123.330 120.400 -1.073 0.000 2.426 48 D HA -0.018 4.627 4.640 0.008 0.000 0.261 48 D C -1.718 174.444 176.300 -0.231 0.000 1.245 48 D CA -1.344 52.261 54.000 -0.658 0.000 0.917 48 D CB 1.204 41.902 40.800 -0.169 0.000 1.123 48 D HN 0.256 nan 8.370 nan 0.000 0.508 49 P HA -0.085 nan 4.420 nan 0.000 0.221 49 P C 1.122 178.432 177.300 0.017 0.000 1.150 49 P CA 0.781 63.854 63.100 -0.044 0.000 0.800 49 P CB 0.206 31.904 31.700 -0.004 0.000 0.787 50 S N -2.486 113.266 115.700 0.087 0.000 2.501 50 S HA 0.084 4.559 4.470 0.008 0.000 0.220 50 S C 0.454 175.218 174.600 0.273 0.000 0.997 50 S CA 0.001 58.289 58.200 0.147 0.000 0.919 50 S CB -0.573 62.716 63.200 0.149 0.000 0.778 50 S HN 0.022 nan 8.310 nan 0.000 0.523 51 F N 3.300 123.270 119.950 0.033 0.000 2.872 51 F HA 0.485 5.016 4.527 0.006 0.000 0.363 51 F C -2.825 172.938 175.800 -0.062 0.000 1.357 51 F CA -2.502 55.522 58.000 0.041 0.000 1.174 51 F CB 1.362 40.436 39.000 0.122 0.000 1.860 51 F HN -0.027 nan 8.300 nan 0.000 0.615 52 P HA 0.217 nan 4.420 nan 0.000 0.274 52 P C -0.465 176.372 177.300 -0.772 0.000 1.246 52 P CA -0.323 62.535 63.100 -0.404 0.000 0.795 52 P CB 1.247 32.776 31.700 -0.284 0.000 1.006 53 A N 2.505 124.774 122.820 -0.918 0.000 3.077 53 A HA 0.407 4.731 4.320 0.008 0.000 0.255 53 A C 0.281 177.071 177.584 -1.324 0.000 1.728 53 A CA -0.118 50.798 52.037 -1.868 0.000 1.383 53 A CB -1.439 16.787 19.000 -1.290 0.000 1.097 53 A HN 0.429 nan 8.150 nan 0.000 0.634 54 L N -0.681 120.076 121.223 -0.776 0.000 2.303 54 L HA 0.413 4.757 4.340 0.008 0.000 0.256 54 L C -1.740 175.150 176.870 0.033 0.000 1.034 54 L CA -2.417 52.274 54.840 -0.249 0.000 0.832 54 L CB 1.919 43.861 42.059 -0.195 0.000 1.403 54 L HN 0.074 nan 8.230 nan 0.000 0.419 55 P HA -0.199 nan 4.420 nan 0.000 0.217 55 P C 1.517 178.896 177.300 0.131 0.000 1.151 55 P CA 1.669 64.847 63.100 0.131 0.000 0.849 55 P CB 0.134 31.861 31.700 0.045 0.000 0.787 56 S N -1.860 113.885 115.700 0.075 0.000 2.419 56 S HA -0.118 4.357 4.470 0.008 0.000 0.233 56 S C 1.961 176.636 174.600 0.125 0.000 1.016 56 S CA 1.601 59.862 58.200 0.101 0.000 0.974 56 S CB -1.348 61.888 63.200 0.061 0.000 0.786 56 S HN 0.044 nan 8.310 nan 0.000 0.492 57 S N 1.348 117.066 115.700 0.031 0.000 2.489 57 S HA 0.293 4.768 4.470 0.008 0.000 0.228 57 S C 1.601 176.411 174.600 0.351 0.000 0.995 57 S CA 0.501 58.658 58.200 -0.071 0.000 0.934 57 S CB -0.338 62.441 63.200 -0.702 0.000 0.771 57 S HN 0.453 nan 8.310 nan 0.000 0.522 58 L N 0.143 121.608 121.223 0.404 0.000 2.084 58 L HA 0.280 4.624 4.340 0.008 0.000 0.202 58 L C 1.406 178.436 176.870 0.266 0.000 1.074 58 L CA 0.739 55.825 54.840 0.410 0.000 0.757 58 L CB -0.385 41.854 42.059 0.300 0.000 0.918 58 L HN 0.443 nan 8.230 nan 0.000 0.444 59 G N -1.849 107.061 108.800 0.184 0.000 2.341 59 G HA2 0.233 4.197 3.960 0.008 0.000 0.299 59 G HA3 0.233 4.197 3.960 0.008 0.000 0.299 59 G C -0.858 174.101 174.900 0.098 0.000 1.274 59 G CA -0.022 45.102 45.100 0.039 0.000 0.853 59 G HN 0.058 nan 8.290 nan 0.000 0.493 60 F N -2.121 117.901 119.950 0.120 0.000 2.856 60 F HA 0.621 5.153 4.527 0.007 0.000 0.338 60 F C 1.256 177.121 175.800 0.108 0.000 1.005 60 F CA 0.383 58.448 58.000 0.108 0.000 1.155 60 F CB 0.380 39.441 39.000 0.102 0.000 1.010 60 F HN 0.566 nan 8.300 nan 0.000 0.587 61 K N 0.678 120.953 120.400 -0.209 0.000 2.678 61 K HA 0.262 4.587 4.320 0.008 0.000 0.240 61 K C 1.757 178.318 176.600 -0.064 0.000 1.508 61 K CA 0.783 57.066 56.287 -0.007 0.000 0.824 61 K CB -0.453 32.110 32.500 0.105 0.000 1.893 61 K HN -0.176 nan 8.250 nan 0.000 0.366 62 E N 0.781 120.901 120.200 -0.134 0.000 2.160 62 E HA -0.065 4.290 4.350 0.008 0.000 0.195 62 E C 0.761 177.327 176.600 -0.056 0.000 0.991 62 E CA 1.064 57.424 56.400 -0.066 0.000 0.810 62 E CB 0.199 29.863 29.700 -0.060 0.000 0.742 62 E HN 0.338 nan 8.360 nan 0.000 0.466 63 L N 0.199 121.354 121.223 -0.114 0.000 3.218 63 L HA 0.300 4.644 4.340 0.008 0.000 0.279 63 L C 0.876 177.731 176.870 -0.024 0.000 1.287 63 L CA -0.553 54.264 54.840 -0.039 0.000 1.024 63 L CB 0.917 42.973 42.059 -0.005 0.000 1.409 63 L HN -0.081 nan 8.230 nan 0.000 0.580 64 G N 0.630 109.418 108.800 -0.020 0.000 2.616 64 G HA2 0.197 4.162 3.960 0.008 0.000 0.268 64 G HA3 0.197 4.162 3.960 0.008 0.000 0.268 64 G C -1.400 173.513 174.900 0.021 0.000 1.213 64 G CA -0.677 44.449 45.100 0.043 0.000 0.926 64 G HN 0.012 nan 8.290 nan 0.000 0.523 65 P HA -0.106 nan 4.420 nan 0.000 0.222 65 P C 0.205 177.278 177.300 -0.378 0.000 1.147 65 P CA 1.281 64.249 63.100 -0.221 0.000 0.790 65 P CB 0.112 31.615 31.700 -0.327 0.000 0.780 66 Y N -0.929 119.401 120.300 0.049 0.000 2.467 66 Y HA 0.259 4.814 4.550 0.009 0.000 0.250 66 Y C 1.469 177.386 175.900 0.029 0.000 1.155 66 Y CA -0.327 57.796 58.100 0.038 0.000 1.249 66 Y CB -0.069 38.414 38.460 0.040 0.000 1.146 66 Y HN -0.130 nan 8.280 nan 0.000 0.524 67 S N 0.462 116.230 115.700 0.112 0.000 2.531 67 S HA 0.056 4.531 4.470 0.008 0.000 0.279 67 S C 1.496 176.122 174.600 0.044 0.000 1.305 67 S CA 0.194 58.438 58.200 0.074 0.000 1.058 67 S CB 0.592 63.818 63.200 0.043 0.000 0.899 67 S HN 0.480 nan 8.310 nan 0.000 0.493 68 S N 4.763 120.487 115.700 0.040 0.000 2.442 68 S HA -0.067 4.407 4.470 0.008 0.000 0.236 68 S C 1.446 176.045 174.600 -0.001 0.000 1.007 68 S CA 0.679 58.891 58.200 0.020 0.000 0.965 68 S CB -0.317 62.894 63.200 0.019 0.000 0.773 68 S HN 0.815 nan 8.310 nan 0.000 0.504 69 K N 1.183 121.582 120.400 -0.000 0.000 2.280 69 K HA -0.050 4.275 4.320 0.008 0.000 0.202 69 K C 2.000 178.579 176.600 -0.035 0.000 1.047 69 K CA 1.536 57.813 56.287 -0.017 0.000 0.942 69 K CB -0.371 32.128 32.500 -0.003 0.000 0.739 69 K HN 0.768 nan 8.250 nan 0.000 0.457 70 T N -2.043 112.497 114.554 -0.024 0.000 3.086 70 T HA 0.069 4.424 4.350 0.008 0.000 0.250 70 T C 0.684 175.356 174.700 -0.047 0.000 1.074 70 T CA -0.416 61.661 62.100 -0.038 0.000 0.988 70 T CB 0.110 68.972 68.868 -0.009 0.000 0.988 70 T HN 0.019 nan 8.240 nan 0.000 0.530 71 R N 0.750 121.228 120.500 -0.037 0.000 2.590 71 R HA 0.404 4.748 4.340 0.008 0.000 0.274 71 R C 1.416 177.683 176.300 -0.055 0.000 1.061 71 R CA 1.234 57.313 56.100 -0.034 0.000 1.081 71 R CB -0.257 30.031 30.300 -0.020 0.000 0.984 71 R HN 0.449 nan 8.270 nan 0.000 0.448 72 G N 3.694 112.464 108.800 -0.049 0.000 2.179 72 G HA2 -0.281 3.684 3.960 0.008 0.000 0.260 72 G HA3 -0.281 3.684 3.960 0.008 0.000 0.260 72 G C 0.292 175.137 174.900 -0.092 0.000 0.977 72 G CA 0.113 45.175 45.100 -0.063 0.000 0.641 72 G HN 0.572 nan 8.290 nan 0.000 0.533 73 I N 1.451 121.956 120.570 -0.108 0.000 2.556 73 I HA 0.320 4.495 4.170 0.008 0.000 0.284 73 I C 0.295 176.344 176.117 -0.113 0.000 1.114 73 I CA 0.415 61.609 61.300 -0.176 0.000 1.418 73 I CB 0.682 38.547 38.000 -0.226 0.000 1.394 73 I HN 0.200 nan 8.210 nan 0.000 0.552 74 E N 5.462 125.574 120.200 -0.146 0.000 2.246 74 E HA 0.250 4.604 4.350 0.008 0.000 0.266 74 E C -1.750 174.833 176.600 -0.029 0.000 0.880 74 E CA -0.719 55.669 56.400 -0.019 0.000 0.762 74 E CB 1.535 31.232 29.700 -0.005 0.000 1.180 74 E HN 0.349 nan 8.360 nan 0.000 0.416 75 W N 2.902 124.197 121.300 -0.008 0.000 2.345 75 W HA 0.300 4.964 4.660 0.006 0.000 0.308 75 W C 0.229 176.766 176.519 0.031 0.000 1.273 75 W CA -0.216 57.142 57.345 0.021 0.000 1.243 75 W CB 0.688 30.169 29.460 0.035 0.000 1.260 75 W HN 0.140 nan 8.180 nan 0.000 0.509 76 K N 3.158 123.698 120.400 0.234 0.000 2.464 76 K HA 0.493 4.818 4.320 0.008 0.000 0.253 76 K C -0.164 176.535 176.600 0.165 0.000 0.933 76 K CA -1.254 55.130 56.287 0.160 0.000 0.801 76 K CB 2.597 35.144 32.500 0.078 0.000 1.271 76 K HN 0.323 nan 8.250 nan 0.000 0.430 77 R N 1.466 122.056 120.500 0.150 0.000 2.615 77 R HA 0.109 4.454 4.340 0.008 0.000 0.270 77 R C -1.790 174.491 176.300 -0.031 0.000 1.081 77 R CA -1.740 54.450 56.100 0.151 0.000 1.154 77 R CB 0.117 30.555 30.300 0.230 0.000 1.063 77 R HN 0.284 nan 8.270 nan 0.000 0.519 78 P HA -0.196 nan 4.420 nan 0.000 0.217 78 P C 1.011 178.004 177.300 -0.511 0.000 1.148 78 P CA 1.569 64.190 63.100 -0.798 0.000 0.828 78 P CB 0.070 30.753 31.700 -1.694 0.000 0.783 79 T N -3.404 110.959 114.554 -0.319 0.000 3.007 79 T HA -0.088 4.267 4.350 0.008 0.000 0.270 79 T C 1.348 175.996 174.700 -0.088 0.000 1.107 79 T CA 0.989 62.971 62.100 -0.196 0.000 1.118 79 T CB -0.695 68.119 68.868 -0.091 0.000 0.889 79 T HN 0.292 nan 8.240 nan 0.000 0.506 80 E N 0.169 120.337 120.200 -0.054 0.000 2.472 80 E HA 0.311 4.665 4.350 0.008 0.000 0.196 80 E C 1.593 178.185 176.600 -0.013 0.000 1.033 80 E CA -0.002 56.391 56.400 -0.012 0.000 0.886 80 E CB 0.132 29.845 29.700 0.022 0.000 0.944 80 E HN 0.530 nan 8.360 nan 0.000 0.492 81 I N 0.602 121.156 120.570 -0.028 0.000 2.927 81 I HA 0.034 4.209 4.170 0.008 0.000 0.268 81 I C 1.141 177.283 176.117 0.041 0.000 1.153 81 I CA 0.135 61.449 61.300 0.024 0.000 1.459 81 I CB 0.480 38.540 38.000 0.100 0.000 1.149 81 I HN 0.173 nan 8.210 nan 0.000 0.443 82 C N -1.451 117.864 119.300 0.025 0.000 3.171 82 C HA 0.784 5.248 4.460 0.008 0.000 0.308 82 C C 1.531 176.512 174.990 -0.015 0.000 1.334 82 C CA -0.627 58.411 59.018 0.034 0.000 1.473 82 C CB 1.151 28.958 27.740 0.112 0.000 1.866 82 C HN 0.310 nan 8.230 nan 0.000 0.465 83 A N 0.120 122.937 122.820 -0.004 0.000 1.902 83 A HA 0.068 4.393 4.320 0.008 0.000 0.217 83 A C 0.907 178.476 177.584 -0.026 0.000 1.181 83 A CA 2.450 54.478 52.037 -0.014 0.000 0.623 83 A CB -0.525 18.474 19.000 -0.001 0.000 0.818 83 A HN 0.991 nan 8.150 nan 0.000 0.443 84 D N -0.615 119.778 120.400 -0.012 0.000 2.513 84 D HA 0.288 4.932 4.640 0.008 0.000 0.295 84 D C -2.817 173.478 176.300 -0.008 0.000 1.202 84 D CA -2.122 51.871 54.000 -0.011 0.000 0.849 84 D CB 0.816 41.630 40.800 0.023 0.000 1.116 84 D HN 0.144 nan 8.370 nan 0.000 0.502 85 P HA 0.062 nan 4.420 nan 0.000 0.264 85 P C -0.651 176.621 177.300 -0.047 0.000 1.193 85 P CA -0.090 62.857 63.100 -0.256 0.000 0.763 85 P CB 0.966 32.024 31.700 -1.069 0.000 0.810 86 Q N 2.012 122.008 119.800 0.327 0.000 2.365 86 Q HA 0.241 4.586 4.340 0.008 0.000 0.269 86 Q C 0.256 176.767 176.000 0.852 0.000 1.061 86 Q CA -0.729 55.414 55.803 0.567 0.000 0.816 86 Q CB 1.778 30.724 28.738 0.347 0.000 1.325 86 Q HN 0.387 nan 8.270 nan 0.000 0.446 87 F N 1.679 122.023 119.950 0.656 0.000 2.098 87 F HA 0.149 4.681 4.527 0.007 0.000 0.294 87 F C 0.373 176.460 175.800 0.479 0.000 1.107 87 F CA 1.125 59.436 58.000 0.519 0.000 1.234 87 F CB 0.555 39.725 39.000 0.284 0.000 1.002 87 F HN 0.453 nan 8.300 nan 0.000 0.472 88 I N 0.937 121.731 120.570 0.373 0.000 2.582 88 I HA 0.312 4.487 4.170 0.008 0.000 0.292 88 I C -1.106 175.122 176.117 0.185 0.000 1.066 88 I CA -0.623 60.790 61.300 0.188 0.000 1.053 88 I CB 2.556 40.571 38.000 0.025 0.000 1.241 88 I HN -0.242 nan 8.210 nan 0.000 0.421 89 I N 4.300 124.962 120.570 0.153 0.000 2.478 89 I HA 0.382 4.557 4.170 0.008 0.000 0.287 89 I C 0.738 176.902 176.117 0.078 0.000 1.042 89 I CA -0.472 60.896 61.300 0.114 0.000 1.067 89 I CB 1.957 40.022 38.000 0.109 0.000 1.233 89 I HN 0.880 nan 8.210 nan 0.000 0.431 90 G N 4.266 113.098 108.800 0.054 0.000 2.249 90 G HA2 0.016 3.981 3.960 0.008 0.000 0.273 90 G HA3 0.016 3.981 3.960 0.008 0.000 0.273 90 G C 0.599 175.508 174.900 0.015 0.000 1.036 90 G CA 0.440 45.561 45.100 0.034 0.000 0.824 90 G HN 1.586 nan 8.290 nan 0.000 0.504 91 G N -1.708 107.087 108.800 -0.008 0.000 2.755 91 G HA2 0.421 4.386 3.960 0.008 0.000 0.686 91 G HA3 0.421 4.386 3.960 0.008 0.000 0.686 91 G C 0.179 175.008 174.900 -0.118 0.000 1.427 91 G CA 0.604 45.662 45.100 -0.070 0.000 0.873 91 G HN 2.223 nan 8.290 nan 0.000 0.580 92 A N 1.234 123.867 122.820 -0.313 0.000 2.391 92 A HA 0.858 5.183 4.320 0.008 0.000 0.316 92 A C 0.850 178.308 177.584 -0.209 0.000 1.381 92 A CA 1.074 52.760 52.037 -0.585 0.000 0.998 92 A CB 0.011 18.135 19.000 -1.459 0.000 1.147 92 A HN 2.324 nan 8.150 nan 0.000 0.545 93 T N -0.948 113.662 114.554 0.092 0.000 2.888 93 T HA 0.462 4.817 4.350 0.008 0.000 0.288 93 T C 1.164 175.969 174.700 0.175 0.000 1.063 93 T CA -0.523 61.631 62.100 0.089 0.000 1.010 93 T CB 1.072 69.963 68.868 0.039 0.000 1.214 93 T HN 0.659 nan 8.240 nan 0.000 0.533 94 R N -0.037 120.511 120.500 0.079 0.000 2.200 94 R HA -0.088 4.257 4.340 0.008 0.000 0.234 94 R C 1.865 178.181 176.300 0.026 0.000 1.127 94 R CA 1.924 58.051 56.100 0.046 0.000 0.989 94 R CB -1.610 28.679 30.300 -0.018 0.000 0.869 94 R HN 0.801 nan 8.270 nan 0.000 0.459 95 T N -1.214 113.362 114.554 0.036 0.000 3.051 95 T HA -0.057 4.297 4.350 0.008 0.000 0.269 95 T C 0.821 175.524 174.700 0.006 0.000 1.127 95 T CA 1.056 63.166 62.100 0.018 0.000 1.107 95 T CB -0.100 68.783 68.868 0.026 0.000 0.898 95 T HN 0.224 nan 8.240 nan 0.000 0.517 96 D N 1.026 121.453 120.400 0.045 0.000 2.340 96 D HA 0.143 4.788 4.640 0.008 0.000 0.220 96 D C 0.098 176.272 176.300 -0.211 0.000 1.039 96 D CA 0.079 54.058 54.000 -0.035 0.000 0.866 96 D CB 0.122 41.005 40.800 0.138 0.000 0.913 96 D HN 0.422 nan 8.370 nan 0.000 0.523 97 I N 1.761 122.237 120.570 -0.156 0.000 2.347 97 I HA 0.147 4.322 4.170 0.008 0.000 0.283 97 I C -0.416 175.578 176.117 -0.205 0.000 1.058 97 I CA -0.615 60.557 61.300 -0.214 0.000 1.202 97 I CB 0.453 38.364 38.000 -0.149 0.000 1.386 97 I HN -0.142 nan 8.210 nan 0.000 0.475 98 C N 5.370 124.469 119.300 -0.334 0.000 2.386 98 C HA 0.306 4.771 4.460 0.008 0.000 0.318 98 C C 0.733 175.445 174.990 -0.464 0.000 1.128 98 C CA -0.897 57.888 59.018 -0.388 0.000 1.438 98 C CB 0.700 28.113 27.740 -0.546 0.000 1.987 98 C HN 0.685 nan 8.230 nan 0.000 0.426 99 Q N 1.625 121.339 119.800 -0.143 0.000 2.310 99 Q HA 0.326 4.671 4.340 0.008 0.000 0.315 99 Q C 0.790 176.777 176.000 -0.022 0.000 1.081 99 Q CA 0.843 56.631 55.803 -0.024 0.000 0.981 99 Q CB 0.688 29.545 28.738 0.199 0.000 1.184 99 Q HN 0.929 nan 8.270 nan 0.000 0.389 100 G N 1.359 110.198 108.800 0.064 0.000 2.782 100 G HA2 0.493 4.458 3.960 0.008 0.000 0.201 100 G HA3 0.493 4.458 3.960 0.008 0.000 0.201 100 G C -0.781 174.169 174.900 0.085 0.000 1.374 100 G CA -0.109 45.058 45.100 0.112 0.000 1.039 100 G HN 0.765 nan 8.290 nan 0.000 0.576 101 A N -0.408 122.468 122.820 0.093 0.000 3.074 101 A HA 0.558 4.883 4.320 0.008 0.000 0.251 101 A C -0.426 177.297 177.584 0.232 0.000 1.695 101 A CA 0.099 52.183 52.037 0.079 0.000 1.343 101 A CB -0.949 18.033 19.000 -0.030 0.000 1.078 101 A HN 0.683 nan 8.150 nan 0.000 0.644 102 L N -0.635 120.699 121.223 0.186 0.000 2.482 102 L HA 0.674 5.018 4.340 0.008 0.000 0.263 102 L C 0.383 177.305 176.870 0.086 0.000 0.957 102 L CA -0.044 54.853 54.840 0.095 0.000 0.836 102 L CB 1.917 43.922 42.059 -0.090 0.000 1.324 102 L HN 0.187 nan 8.230 nan 0.000 0.406 103 G N 1.772 110.622 108.800 0.084 0.000 3.455 103 G HA2 0.234 4.198 3.960 0.008 0.000 0.250 103 G HA3 0.234 4.198 3.960 0.008 0.000 0.250 103 G C -0.223 174.747 174.900 0.117 0.000 1.071 103 G CA 0.249 45.428 45.100 0.130 0.000 1.812 103 G HN 0.712 nan 8.290 nan 0.000 0.643 104 D N -0.248 120.189 120.400 0.061 0.000 2.894 104 D HA 0.009 4.654 4.640 0.008 0.000 0.273 104 D C 1.711 177.990 176.300 -0.035 0.000 1.328 104 D CA 0.026 54.022 54.000 -0.006 0.000 0.845 104 D CB 0.086 40.805 40.800 -0.135 0.000 1.072 104 D HN 0.227 nan 8.370 nan 0.000 0.484 105 S N -0.851 114.856 115.700 0.012 0.000 2.383 105 S HA -0.206 4.269 4.470 0.008 0.000 0.229 105 S C 1.703 176.165 174.600 -0.230 0.000 1.030 105 S CA 0.372 58.471 58.200 -0.168 0.000 1.002 105 S CB -0.857 62.119 63.200 -0.372 0.000 0.829 105 S HN 0.492 nan 8.310 nan 0.000 0.467 106 W N 1.158 122.455 121.300 -0.005 0.000 2.358 106 W HA 0.092 4.756 4.660 0.008 0.000 0.303 106 W C 2.361 178.931 176.519 0.085 0.000 1.208 106 W CA 0.569 57.993 57.345 0.132 0.000 1.274 106 W CB -0.575 29.042 29.460 0.262 0.000 1.138 106 W HN 0.347 nan 8.180 nan 0.000 0.515 107 L N 0.263 121.439 121.223 -0.079 0.000 2.017 107 L HA -0.164 4.180 4.340 0.008 0.000 0.208 107 L C 2.059 178.716 176.870 -0.355 0.000 1.073 107 L CA 1.948 56.438 54.840 -0.582 0.000 0.745 107 L CB -1.092 40.224 42.059 -1.238 0.000 0.894 107 L HN 0.005 nan 8.230 nan 0.000 0.432 108 L N -0.454 120.607 121.223 -0.271 0.000 2.131 108 L HA -0.157 4.187 4.340 0.008 0.000 0.210 108 L C 2.681 179.445 176.870 -0.176 0.000 1.092 108 L CA 1.060 55.770 54.840 -0.217 0.000 0.759 108 L CB -1.042 40.912 42.059 -0.174 0.000 0.903 108 L HN 0.423 nan 8.230 nan 0.000 0.435 109 A N 0.152 122.886 122.820 -0.144 0.000 1.930 109 A HA -0.100 4.224 4.320 0.008 0.000 0.217 109 A C 2.546 180.036 177.584 -0.156 0.000 1.175 109 A CA 1.583 53.557 52.037 -0.103 0.000 0.627 109 A CB -0.525 18.436 19.000 -0.065 0.000 0.815 109 A HN 0.385 nan 8.150 nan 0.000 0.443 110 A N -0.049 122.608 122.820 -0.272 0.000 1.898 110 A HA -0.020 4.305 4.320 0.008 0.000 0.216 110 A C 2.102 179.467 177.584 -0.365 0.000 1.181 110 A CA 1.388 52.968 52.037 -0.762 0.000 0.620 110 A CB -0.552 18.056 19.000 -0.653 0.000 0.819 110 A HN 0.482 nan 8.150 nan 0.000 0.442 111 I N -0.199 120.246 120.570 -0.208 0.000 2.179 111 I HA -0.278 3.897 4.170 0.008 0.000 0.242 111 I C 2.993 179.093 176.117 -0.028 0.000 1.088 111 I CA 1.036 62.301 61.300 -0.059 0.000 1.357 111 I CB -0.390 37.587 38.000 -0.038 0.000 1.051 111 I HN 0.358 nan 8.210 nan 0.000 0.409 112 A N 0.170 122.943 122.820 -0.078 0.000 1.908 112 A HA -0.221 4.104 4.320 0.008 0.000 0.218 112 A C 2.488 180.028 177.584 -0.074 0.000 1.181 112 A CA 2.347 54.352 52.037 -0.054 0.000 0.627 112 A CB -0.778 18.169 19.000 -0.088 0.000 0.818 112 A HN 0.393 nan 8.150 nan 0.000 0.445 113 S N -0.690 114.927 115.700 -0.137 0.000 2.382 113 S HA -0.123 4.352 4.470 0.008 0.000 0.228 113 S C 1.836 176.368 174.600 -0.114 0.000 1.027 113 S CA 1.332 59.445 58.200 -0.144 0.000 0.991 113 S CB -0.409 62.660 63.200 -0.218 0.000 0.823 113 S HN 0.489 nan 8.310 nan 0.000 0.469 114 L N 2.334 123.493 121.223 -0.106 0.000 2.079 114 L HA -0.129 4.216 4.340 0.008 0.000 0.210 114 L C 2.533 179.394 176.870 -0.016 0.000 1.081 114 L CA 2.210 57.024 54.840 -0.044 0.000 0.752 114 L CB -1.397 40.670 42.059 0.013 0.000 0.896 114 L HN 0.493 nan 8.230 nan 0.000 0.433 115 T N -3.143 111.412 114.554 0.003 0.000 2.946 115 T HA -0.207 4.147 4.350 0.008 0.000 0.271 115 T C 1.832 176.508 174.700 -0.041 0.000 1.104 115 T CA 1.553 63.647 62.100 -0.010 0.000 1.114 115 T CB -0.737 68.152 68.868 0.035 0.000 0.867 115 T HN 0.434 nan 8.240 nan 0.000 0.513 116 L N 0.529 121.723 121.223 -0.048 0.000 2.418 116 L HA 0.193 4.537 4.340 0.008 0.000 0.218 116 L C 1.510 178.348 176.870 -0.053 0.000 1.125 116 L CA 0.291 55.097 54.840 -0.056 0.000 0.835 116 L CB -0.332 41.684 42.059 -0.071 0.000 0.953 116 L HN 0.264 nan 8.230 nan 0.000 0.454 117 N N 0.912 119.583 118.700 -0.047 0.000 2.949 117 N HA 0.029 4.773 4.740 0.008 0.000 0.243 117 N C 0.708 176.195 175.510 -0.039 0.000 1.113 117 N CA 0.041 53.066 53.050 -0.041 0.000 0.980 117 N CB 0.749 39.216 38.487 -0.033 0.000 1.256 117 N HN 0.204 nan 8.380 nan 0.000 0.508 118 E N 1.196 121.367 120.200 -0.048 0.000 2.147 118 E HA -0.239 4.116 4.350 0.008 0.000 0.199 118 E C 0.870 177.437 176.600 -0.055 0.000 1.005 118 E CA 1.481 57.847 56.400 -0.057 0.000 0.810 118 E CB 0.323 29.989 29.700 -0.056 0.000 0.736 118 E HN 0.669 nan 8.360 nan 0.000 0.460 119 E N 0.183 120.357 120.200 -0.044 0.000 2.015 119 E HA -0.181 4.173 4.350 0.008 0.000 0.191 119 E C 2.144 178.721 176.600 -0.039 0.000 0.991 119 E CA 0.873 57.247 56.400 -0.044 0.000 0.802 119 E CB -0.009 29.671 29.700 -0.033 0.000 0.759 119 E HN 0.213 nan 8.360 nan 0.000 0.447 120 I N 1.058 121.626 120.570 -0.003 0.000 2.286 120 I HA -0.206 3.968 4.170 0.008 0.000 0.248 120 I C 2.550 178.690 176.117 0.038 0.000 1.115 120 I CA 0.809 62.141 61.300 0.053 0.000 1.392 120 I CB -1.053 37.009 38.000 0.103 0.000 1.065 120 I HN 0.175 nan 8.210 nan 0.000 0.418 121 L N 1.740 122.965 121.223 0.004 0.000 2.079 121 L HA -0.114 4.231 4.340 0.008 0.000 0.210 121 L C 2.560 179.394 176.870 -0.061 0.000 1.081 121 L CA 2.037 56.867 54.840 -0.017 0.000 0.752 121 L CB -0.805 41.212 42.059 -0.070 0.000 0.896 121 L HN 0.179 nan 8.230 nan 0.000 0.433 122 A N -0.464 122.306 122.820 -0.083 0.000 1.933 122 A HA -0.251 4.074 4.320 0.008 0.000 0.218 122 A C 2.568 180.068 177.584 -0.139 0.000 1.175 122 A CA 1.908 53.880 52.037 -0.107 0.000 0.628 122 A CB -0.592 18.348 19.000 -0.101 0.000 0.814 122 A HN 0.537 nan 8.150 nan 0.000 0.444 123 R N -0.822 119.574 120.500 -0.174 0.000 2.140 123 R HA 0.048 4.393 4.340 0.008 0.000 0.213 123 R C 1.752 177.904 176.300 -0.248 0.000 1.059 123 R CA 1.065 56.987 56.100 -0.297 0.000 1.000 123 R CB -0.125 29.855 30.300 -0.534 0.000 0.910 123 R HN 0.284 nan 8.270 nan 0.000 0.455 124 V N 0.401 120.269 119.914 -0.078 0.000 2.358 124 V HA -0.079 4.045 4.120 0.008 0.000 0.246 124 V C 0.700 176.843 176.094 0.081 0.000 1.047 124 V CA 1.122 63.453 62.300 0.050 0.000 1.035 124 V CB 0.364 32.308 31.823 0.202 0.000 0.658 124 V HN 0.037 nan 8.190 nan 0.000 0.452 125 V N 2.033 121.988 119.914 0.068 0.000 2.266 125 V HA 0.345 4.469 4.120 0.008 0.000 0.271 125 V C -2.482 173.583 176.094 -0.048 0.000 1.032 125 V CA -1.746 60.640 62.300 0.143 0.000 0.806 125 V CB 0.724 32.658 31.823 0.186 0.000 1.052 125 V HN 0.318 nan 8.190 nan 0.000 0.449 126 P HA 0.123 nan 4.420 nan 0.000 0.268 126 P C 0.257 177.472 177.300 -0.141 0.000 1.208 126 P CA -0.059 62.869 63.100 -0.287 0.000 0.777 126 P CB 0.686 32.024 31.700 -0.603 0.000 0.875 127 L N 2.102 123.268 121.223 -0.095 0.000 2.965 127 L HA 0.108 4.453 4.340 0.008 0.000 0.254 127 L C 0.711 177.542 176.870 -0.065 0.000 1.220 127 L CA 0.723 55.540 54.840 -0.038 0.000 1.023 127 L CB -0.599 41.456 42.059 -0.007 0.000 1.355 127 L HN 0.437 nan 8.230 nan 0.000 0.545 128 D N 0.304 120.653 120.400 -0.085 0.000 2.894 128 D HA 0.098 4.742 4.640 0.008 0.000 0.248 128 D C 0.158 176.415 176.300 -0.072 0.000 1.291 128 D CA -0.097 53.876 54.000 -0.044 0.000 0.840 128 D CB 0.495 41.301 40.800 0.011 0.000 1.044 128 D HN 0.461 nan 8.370 nan 0.000 0.484 129 Q N -0.921 118.766 119.800 -0.190 0.000 2.386 129 Q HA 0.505 4.850 4.340 0.008 0.000 0.274 129 Q C -1.422 174.391 176.000 -0.311 0.000 1.011 129 Q CA -0.888 54.740 55.803 -0.292 0.000 0.867 129 Q CB 1.904 30.375 28.738 -0.445 0.000 1.409 129 Q HN 0.121 nan 8.270 nan 0.000 0.395 130 S N 0.416 116.008 115.700 -0.180 0.000 2.703 130 S HA 0.569 5.044 4.470 0.008 0.000 0.273 130 S C -0.879 173.698 174.600 -0.039 0.000 1.178 130 S CA -0.724 57.456 58.200 -0.032 0.000 0.838 130 S CB 0.320 63.570 63.200 0.082 0.000 1.178 130 S HN 0.511 nan 8.310 nan 0.000 0.494 131 F N 1.023 121.111 119.950 0.229 0.000 2.727 131 F HA 0.422 4.953 4.527 0.007 0.000 0.302 131 F C 1.906 177.663 175.800 -0.073 0.000 1.097 131 F CA -0.014 57.948 58.000 -0.063 0.000 1.330 131 F CB 0.184 39.081 39.000 -0.172 0.000 1.084 131 F HN 0.422 nan 8.300 nan 0.000 0.578 132 Q N -0.137 119.775 119.800 0.186 0.000 2.558 132 Q HA 0.102 4.447 4.340 0.008 0.000 0.186 132 Q C 0.387 176.465 176.000 0.130 0.000 0.894 132 Q CA -0.002 55.887 55.803 0.142 0.000 0.830 132 Q CB -0.311 28.497 28.738 0.118 0.000 1.107 132 Q HN 0.190 nan 8.270 nan 0.000 0.620 133 E N 2.105 122.357 120.200 0.086 0.000 2.498 133 E HA -0.094 4.261 4.350 0.008 0.000 0.252 133 E C -0.616 175.998 176.600 0.024 0.000 1.025 133 E CA 0.157 56.584 56.400 0.046 0.000 0.938 133 E CB -0.077 29.637 29.700 0.024 0.000 0.947 133 E HN 0.311 nan 8.360 nan 0.000 0.478 134 N N 2.698 121.403 118.700 0.007 0.000 2.693 134 N HA -0.310 4.435 4.740 0.008 0.000 0.249 134 N C -0.878 174.590 175.510 -0.071 0.000 1.119 134 N CA 0.877 53.896 53.050 -0.052 0.000 0.717 134 N CB -1.714 36.709 38.487 -0.107 0.000 1.071 134 N HN 0.508 nan 8.380 nan 0.000 0.555 135 Y N 0.678 120.923 120.300 -0.091 0.000 2.569 135 Y HA 0.262 4.816 4.550 0.007 0.000 0.332 135 Y C 0.944 176.793 175.900 -0.086 0.000 1.120 135 Y CA 0.378 58.416 58.100 -0.103 0.000 1.416 135 Y CB 0.412 38.892 38.460 0.033 0.000 1.210 135 Y HN 0.200 nan 8.280 nan 0.000 0.528 136 A N 4.492 126.805 122.820 -0.846 0.000 2.605 136 A HA 0.458 4.783 4.320 0.008 0.000 0.292 136 A C 1.228 178.426 177.584 -0.643 0.000 1.055 136 A CA 0.061 51.707 52.037 -0.651 0.000 0.969 136 A CB -0.792 17.970 19.000 -0.397 0.000 1.236 136 A HN 1.728 nan 8.150 nan 0.000 0.534 137 G N -0.069 108.070 108.800 -1.101 0.000 2.179 137 G HA2 -0.234 3.731 3.960 0.008 0.000 0.257 137 G HA3 -0.234 3.731 3.960 0.008 0.000 0.257 137 G C 0.075 175.025 174.900 0.084 0.000 1.010 137 G CA 0.756 45.700 45.100 -0.260 0.000 0.736 137 G HN 1.173 nan 8.290 nan 0.000 0.513 138 I N -1.044 119.388 120.570 -0.231 0.000 2.647 138 I HA 0.849 5.024 4.170 0.008 0.000 0.295 138 I C -0.783 175.125 176.117 -0.348 0.000 1.078 138 I CA -1.580 59.703 61.300 -0.030 0.000 1.048 138 I CB 1.326 39.169 38.000 -0.261 0.000 1.239 138 I HN -0.071 nan 8.210 nan 0.000 0.421 139 F N 4.958 125.057 119.950 0.248 0.000 2.629 139 F HA 0.621 5.153 4.527 0.007 0.000 0.316 139 F C -0.491 175.278 175.800 -0.051 0.000 1.081 139 F CA -0.527 57.499 58.000 0.043 0.000 0.954 139 F CB 1.716 40.784 39.000 0.114 0.000 1.337 139 F HN 0.478 nan 8.300 nan 0.000 0.474 140 H N -0.621 118.102 119.070 -0.578 0.000 2.961 140 H HA 0.706 5.266 4.556 0.007 0.000 0.371 140 H C -2.147 172.676 175.328 -0.842 0.000 1.190 140 H CA -1.867 53.859 56.048 -0.536 0.000 1.138 140 H CB 1.586 30.942 29.762 -0.676 0.000 1.816 140 H HN 0.482 nan 8.280 nan 0.000 0.551 141 F N -0.295 119.481 119.950 -0.289 0.000 2.643 141 F HA 0.475 5.007 4.527 0.008 0.000 0.314 141 F C -0.368 175.057 175.800 -0.624 0.000 1.096 141 F CA -0.763 56.951 58.000 -0.477 0.000 0.953 141 F CB 2.363 41.090 39.000 -0.454 0.000 1.345 141 F HN 0.424 nan 8.300 nan 0.000 0.468 142 Q N 1.078 120.615 119.800 -0.438 0.000 2.365 142 Q HA 0.635 4.980 4.340 0.008 0.000 0.269 142 Q C -1.864 173.966 176.000 -0.284 0.000 1.061 142 Q CA -0.825 54.800 55.803 -0.298 0.000 0.816 142 Q CB 3.068 31.759 28.738 -0.077 0.000 1.325 142 Q HN 0.423 nan 8.270 nan 0.000 0.446 143 F N 0.057 120.201 119.950 0.323 0.000 2.563 143 F HA 0.350 4.883 4.527 0.009 0.000 0.316 143 F C -0.747 175.071 175.800 0.030 0.000 1.076 143 F CA -0.958 57.149 58.000 0.178 0.000 0.921 143 F CB 1.126 40.080 39.000 -0.078 0.000 1.209 143 F HN 0.528 nan 8.300 nan 0.000 0.462 144 W N 5.059 126.215 121.300 -0.239 0.000 2.292 144 W HA 0.431 5.096 4.660 0.008 0.000 0.352 144 W C -0.742 175.627 176.519 -0.251 0.000 0.962 144 W CA -0.255 56.689 57.345 -0.668 0.000 1.496 144 W CB 0.185 29.074 29.460 -0.951 0.000 1.381 144 W HN 0.309 nan 8.180 nan 0.000 0.363 145 Q N 3.627 123.193 119.800 -0.389 0.000 2.301 145 Q HA 0.190 4.535 4.340 0.008 0.000 0.267 145 Q C 0.022 175.777 176.000 -0.408 0.000 1.035 145 Q CA -1.140 54.467 55.803 -0.327 0.000 0.856 145 Q CB 1.276 29.783 28.738 -0.384 0.000 1.337 145 Q HN 0.564 nan 8.270 nan 0.000 0.450 146 Y N 0.375 120.473 120.300 -0.337 0.000 3.007 146 Y HA -0.321 4.233 4.550 0.007 0.000 0.212 146 Y C 1.190 176.781 175.900 -0.515 0.000 1.180 146 Y CA 0.107 58.016 58.100 -0.319 0.000 1.076 146 Y CB -1.764 36.579 38.460 -0.195 0.000 1.254 146 Y HN 1.047 nan 8.280 nan 0.000 0.534 147 G N 1.342 109.654 108.800 -0.814 0.000 2.366 147 G HA2 -0.203 3.762 3.960 0.008 0.000 0.299 147 G HA3 -0.203 3.762 3.960 0.008 0.000 0.299 147 G C -0.215 174.139 174.900 -0.910 0.000 1.020 147 G CA 0.897 45.311 45.100 -1.145 0.000 1.026 147 G HN 0.839 nan 8.290 nan 0.000 0.512 148 E N -2.055 117.431 120.200 -1.190 0.000 2.388 148 E HA 0.403 4.758 4.350 0.008 0.000 0.282 148 E C -0.941 175.292 176.600 -0.610 0.000 1.026 148 E CA -1.463 54.567 56.400 -0.617 0.000 0.820 148 E CB 0.642 30.188 29.700 -0.257 0.000 1.226 148 E HN 0.185 nan 8.360 nan 0.000 0.432 149 W N 2.062 123.269 121.300 -0.155 0.000 2.311 149 W HA 0.459 5.124 4.660 0.008 0.000 0.310 149 W C -0.532 175.975 176.519 -0.020 0.000 1.274 149 W CA -0.339 56.997 57.345 -0.015 0.000 1.215 149 W CB 1.501 31.011 29.460 0.085 0.000 1.227 149 W HN 0.257 nan 8.180 nan 0.000 0.523 150 V N 3.539 123.601 119.914 0.248 0.000 2.540 150 V HA 0.266 4.391 4.120 0.008 0.000 0.302 150 V C -0.336 175.857 176.094 0.165 0.000 1.035 150 V CA -1.271 61.132 62.300 0.172 0.000 0.873 150 V CB 1.644 33.529 31.823 0.104 0.000 0.992 150 V HN 0.466 nan 8.190 nan 0.000 0.428 151 E N 3.168 123.451 120.200 0.138 0.000 2.166 151 E HA 0.665 5.020 4.350 0.008 0.000 0.275 151 E C -1.629 175.059 176.600 0.147 0.000 0.941 151 E CA -0.429 56.018 56.400 0.078 0.000 0.784 151 E CB 1.934 31.684 29.700 0.083 0.000 1.115 151 E HN 0.487 nan 8.360 nan 0.000 0.399 152 V N 4.994 124.975 119.914 0.111 0.000 2.604 152 V HA 0.369 4.494 4.120 0.008 0.000 0.305 152 V C -0.127 176.126 176.094 0.264 0.000 1.043 152 V CA -0.846 61.596 62.300 0.237 0.000 0.888 152 V CB 1.562 33.542 31.823 0.262 0.000 0.995 152 V HN 0.599 nan 8.190 nan 0.000 0.429 153 V N 3.603 123.703 119.914 0.310 0.000 2.732 153 V HA 0.998 5.123 4.120 0.008 0.000 0.310 153 V C -0.390 175.973 176.094 0.447 0.000 1.053 153 V CA -0.613 61.888 62.300 0.335 0.000 0.957 153 V CB 1.756 33.724 31.823 0.242 0.000 1.018 153 V HN 1.049 nan 8.190 nan 0.000 0.452 154 V N 0.695 120.932 119.914 0.540 0.000 3.087 154 V HA 0.769 4.894 4.120 0.008 0.000 0.306 154 V C -0.853 175.666 176.094 0.708 0.000 1.187 154 V CA -0.535 62.128 62.300 0.605 0.000 0.999 154 V CB 1.643 33.800 31.823 0.556 0.000 1.049 154 V HN 1.197 nan 8.190 nan 0.000 0.431 155 D N 0.665 121.433 120.400 0.613 0.000 2.348 155 D HA 0.360 5.004 4.640 0.008 0.000 0.249 155 D C 0.368 177.010 176.300 0.571 0.000 1.110 155 D CA -0.055 54.286 54.000 0.568 0.000 0.967 155 D CB 1.080 41.984 40.800 0.173 0.000 1.139 155 D HN 0.763 nan 8.370 nan 0.000 0.466 156 D N -0.421 120.343 120.400 0.606 0.000 2.323 156 D HA -0.045 4.599 4.640 0.008 0.000 0.239 156 D C -0.081 176.500 176.300 0.469 0.000 1.129 156 D CA -0.330 54.033 54.000 0.605 0.000 0.865 156 D CB -0.316 40.960 40.800 0.793 0.000 0.913 156 D HN 0.253 nan 8.370 nan 0.000 0.517 157 R N 0.366 121.126 120.500 0.433 0.000 2.370 157 R HA 0.418 4.763 4.340 0.008 0.000 0.309 157 R C -0.225 176.450 176.300 0.625 0.000 1.059 157 R CA -0.074 56.293 56.100 0.445 0.000 0.981 157 R CB 0.734 31.248 30.300 0.356 0.000 0.972 157 R HN 0.153 nan 8.270 nan 0.000 0.437 158 L N 5.292 126.794 121.223 0.465 0.000 2.354 158 L HA 0.487 4.831 4.340 0.008 0.000 0.269 158 L C -2.268 174.568 176.870 -0.055 0.000 1.005 158 L CA -2.662 52.367 54.840 0.314 0.000 0.819 158 L CB 2.327 44.545 42.059 0.265 0.000 1.311 158 L HN 0.322 nan 8.230 nan 0.000 0.423 159 P HA 0.153 nan 4.420 nan 0.000 0.271 159 P C -0.936 176.042 177.300 -0.538 0.000 1.220 159 P CA -0.121 62.461 63.100 -0.863 0.000 0.768 159 P CB 0.894 31.954 31.700 -1.067 0.000 0.848 160 T N 0.103 114.395 114.554 -0.436 0.000 2.883 160 T HA 0.698 5.052 4.350 0.008 0.000 0.296 160 T C -1.196 173.333 174.700 -0.285 0.000 1.117 160 T CA -0.986 60.932 62.100 -0.305 0.000 1.006 160 T CB 1.968 70.741 68.868 -0.158 0.000 1.191 160 T HN 0.264 nan 8.240 nan 0.000 0.508 161 K N 0.475 120.730 120.400 -0.240 0.000 2.553 161 K HA 0.394 4.719 4.320 0.008 0.000 0.250 161 K C -1.056 175.453 176.600 -0.152 0.000 0.953 161 K CA -0.505 55.664 56.287 -0.197 0.000 0.800 161 K CB 1.008 33.372 32.500 -0.228 0.000 1.243 161 K HN 0.782 nan 8.250 nan 0.000 0.435 162 D N 3.113 123.445 120.400 -0.113 0.000 2.837 162 D HA -0.193 4.451 4.640 0.008 0.000 0.230 162 D C 0.614 176.862 176.300 -0.087 0.000 1.152 162 D CA 1.854 55.800 54.000 -0.092 0.000 0.736 162 D CB -1.054 39.688 40.800 -0.096 0.000 1.084 162 D HN 1.109 nan 8.370 nan 0.000 0.429 163 G N -0.418 108.333 108.800 -0.082 0.000 2.179 163 G HA2 -0.325 3.640 3.960 0.008 0.000 0.260 163 G HA3 -0.325 3.640 3.960 0.008 0.000 0.260 163 G C 0.098 174.953 174.900 -0.074 0.000 0.977 163 G CA 0.735 45.796 45.100 -0.065 0.000 0.641 163 G HN 0.504 nan 8.290 nan 0.000 0.533 164 E N -0.497 119.634 120.200 -0.115 0.000 2.299 164 E HA 0.616 4.970 4.350 0.008 0.000 0.265 164 E C 0.365 176.859 176.600 -0.177 0.000 0.911 164 E CA -1.133 55.182 56.400 -0.141 0.000 0.789 164 E CB 1.626 31.212 29.700 -0.190 0.000 1.246 164 E HN 0.197 nan 8.360 nan 0.000 0.427 165 L N 2.609 123.736 121.223 -0.159 0.000 2.559 165 L HA -0.078 4.266 4.340 0.008 0.000 0.282 165 L C 1.388 178.091 176.870 -0.279 0.000 1.232 165 L CA 0.268 55.008 54.840 -0.166 0.000 0.885 165 L CB 0.236 42.260 42.059 -0.057 0.000 1.131 165 L HN 0.565 nan 8.230 nan 0.000 0.498 166 L N 2.568 123.521 121.223 -0.450 0.000 2.162 166 L HA -0.002 4.342 4.340 0.008 0.000 0.205 166 L C 0.998 177.537 176.870 -0.551 0.000 1.086 166 L CA 0.911 55.370 54.840 -0.635 0.000 0.778 166 L CB 0.196 41.617 42.059 -1.062 0.000 0.928 166 L HN 0.435 nan 8.230 nan 0.000 0.446 167 F N -1.115 118.730 119.950 -0.175 0.000 2.589 167 F HA 0.187 4.719 4.527 0.007 0.000 0.207 167 F C 0.763 176.555 175.800 -0.014 0.000 1.028 167 F CA -0.680 57.242 58.000 -0.131 0.000 1.009 167 F CB -0.763 38.085 39.000 -0.254 0.000 2.173 167 F HN -0.478 nan 8.300 nan 0.000 0.637 168 V N 0.771 120.802 119.914 0.196 0.000 2.763 168 V HA 0.213 4.338 4.120 0.008 0.000 0.306 168 V C -0.801 175.289 176.094 -0.007 0.000 1.059 168 V CA 0.213 62.510 62.300 -0.005 0.000 1.138 168 V CB 0.044 31.813 31.823 -0.090 0.000 0.940 168 V HN 0.813 nan 8.190 nan 0.000 0.489 169 H N 2.145 121.133 119.070 -0.136 0.000 3.037 169 H HA 0.660 5.220 4.556 0.007 0.000 0.355 169 H C -0.585 174.609 175.328 -0.223 0.000 1.263 169 H CA -0.405 55.524 56.048 -0.199 0.000 1.129 169 H CB 1.258 30.916 29.762 -0.174 0.000 1.861 169 H HN 0.567 nan 8.280 nan 0.000 0.546 170 S N -0.180 115.412 115.700 -0.179 0.000 2.632 170 S HA 0.518 4.993 4.470 0.008 0.000 0.271 170 S C 1.399 175.972 174.600 -0.044 0.000 1.260 170 S CA -0.173 57.922 58.200 -0.175 0.000 1.010 170 S CB 0.725 63.804 63.200 -0.201 0.000 0.965 170 S HN 0.947 nan 8.310 nan 0.000 0.534 171 A N 2.429 125.228 122.820 -0.036 0.000 2.019 171 A HA 0.051 4.376 4.320 0.008 0.000 0.219 171 A C 0.834 178.413 177.584 -0.007 0.000 1.164 171 A CA 1.025 53.066 52.037 0.006 0.000 0.644 171 A CB -0.305 18.700 19.000 0.007 0.000 0.805 171 A HN 0.775 nan 8.150 nan 0.000 0.449 172 E N 0.157 120.338 120.200 -0.032 0.000 2.089 172 E HA 0.284 4.639 4.350 0.008 0.000 0.284 172 E C 1.185 177.718 176.600 -0.111 0.000 1.023 172 E CA 0.284 56.657 56.400 -0.044 0.000 0.819 172 E CB 1.055 30.745 29.700 -0.018 0.000 1.076 172 E HN 0.302 nan 8.360 nan 0.000 0.396 173 G N 2.394 111.133 108.800 -0.101 0.000 2.501 173 G HA2 -0.209 3.756 3.960 0.008 0.000 0.220 173 G HA3 -0.209 3.756 3.960 0.008 0.000 0.220 173 G C 1.136 175.896 174.900 -0.234 0.000 1.114 173 G CA 0.394 45.401 45.100 -0.155 0.000 0.757 173 G HN 0.354 nan 8.290 nan 0.000 0.559 174 S N -0.621 114.984 115.700 -0.158 0.000 2.568 174 S HA 0.221 4.696 4.470 0.008 0.000 0.232 174 S C 0.252 174.803 174.600 -0.082 0.000 0.975 174 S CA -0.434 57.733 58.200 -0.054 0.000 0.949 174 S CB 0.548 63.792 63.200 0.074 0.000 0.829 174 S HN 0.616 nan 8.310 nan 0.000 0.479 175 E N 0.241 120.241 120.200 -0.333 0.000 2.175 175 E HA 0.357 4.711 4.350 0.008 0.000 0.278 175 E C -0.857 175.457 176.600 -0.477 0.000 0.969 175 E CA -0.437 55.880 56.400 -0.138 0.000 0.796 175 E CB 0.572 30.263 29.700 -0.015 0.000 1.104 175 E HN 0.222 nan 8.360 nan 0.000 0.395 176 F N 3.747 123.760 119.950 0.105 0.000 2.729 176 F HA 0.130 4.661 4.527 0.007 0.000 0.315 176 F C 1.297 177.057 175.800 -0.067 0.000 1.102 176 F CA -0.866 57.162 58.000 0.047 0.000 1.204 176 F CB 0.090 39.214 39.000 0.207 0.000 1.052 176 F HN 0.631 nan 8.300 nan 0.000 0.551 177 W N 1.081 122.269 121.300 -0.187 0.000 2.338 177 W HA -0.199 4.466 4.660 0.008 0.000 0.304 177 W C 1.858 178.307 176.519 -0.118 0.000 1.212 177 W CA 1.638 58.688 57.345 -0.491 0.000 1.264 177 W CB -1.518 27.356 29.460 -0.977 0.000 1.142 177 W HN 0.173 nan 8.180 nan 0.000 0.512 178 S N 1.720 116.570 115.700 -1.417 0.000 2.383 178 S HA -0.000 4.474 4.470 0.008 0.000 0.227 178 S C 2.240 176.550 174.600 -0.485 0.000 1.026 178 S CA 1.486 58.913 58.200 -1.289 0.000 0.981 178 S CB -1.011 61.272 63.200 -1.527 0.000 0.818 178 S HN 0.334 nan 8.310 nan 0.000 0.472 179 A N 2.088 124.742 122.820 -0.276 0.000 1.902 179 A HA 0.154 4.478 4.320 0.008 0.000 0.217 179 A C 2.319 179.975 177.584 0.120 0.000 1.181 179 A CA 1.373 53.411 52.037 0.002 0.000 0.623 179 A CB -0.849 18.233 19.000 0.137 0.000 0.818 179 A HN 0.534 nan 8.150 nan 0.000 0.443 180 L N -1.119 120.193 121.223 0.147 0.000 2.093 180 L HA -0.125 4.220 4.340 0.008 0.000 0.208 180 L C 2.521 179.351 176.870 -0.066 0.000 1.085 180 L CA 0.906 55.907 54.840 0.268 0.000 0.755 180 L CB -0.443 41.915 42.059 0.497 0.000 0.904 180 L HN 0.466 nan 8.230 nan 0.000 0.435 181 L N 0.141 121.070 121.223 -0.489 0.000 2.056 181 L HA -0.202 4.142 4.340 0.008 0.000 0.207 181 L C 2.449 179.220 176.870 -0.164 0.000 1.078 181 L CA 1.781 56.092 54.840 -0.882 0.000 0.749 181 L CB -0.576 41.167 42.059 -0.527 0.000 0.901 181 L HN 0.258 nan 8.230 nan 0.000 0.433 182 E N -0.436 119.747 120.200 -0.029 0.000 2.110 182 E HA -0.308 4.046 4.350 0.008 0.000 0.193 182 E C 2.222 178.862 176.600 0.067 0.000 0.988 182 E CA 1.354 57.802 56.400 0.080 0.000 0.804 182 E CB -0.097 29.647 29.700 0.072 0.000 0.745 182 E HN 0.542 nan 8.360 nan 0.000 0.458 183 K N 0.012 120.486 120.400 0.124 0.000 2.097 183 K HA -0.118 4.206 4.320 0.008 0.000 0.205 183 K C 2.024 178.599 176.600 -0.042 0.000 1.050 183 K CA 1.052 57.397 56.287 0.097 0.000 0.938 183 K CB -0.141 32.605 32.500 0.410 0.000 0.718 183 K HN 0.144 nan 8.250 nan 0.000 0.442 184 A N 0.256 123.099 122.820 0.039 0.000 1.902 184 A HA -0.162 4.162 4.320 0.008 0.000 0.217 184 A C 1.886 179.391 177.584 -0.131 0.000 1.181 184 A CA 1.222 53.303 52.037 0.073 0.000 0.623 184 A CB -0.794 18.376 19.000 0.283 0.000 0.818 184 A HN 0.408 nan 8.150 nan 0.000 0.443 185 Y N -0.058 120.108 120.300 -0.224 0.000 2.181 185 Y HA -0.112 4.443 4.550 0.007 0.000 0.288 185 Y C 2.930 178.582 175.900 -0.412 0.000 1.146 185 Y CA 0.985 58.791 58.100 -0.490 0.000 1.164 185 Y CB -0.573 37.641 38.460 -0.412 0.000 0.982 185 Y HN 0.332 nan 8.280 nan 0.000 0.515 186 A N -0.017 122.645 122.820 -0.263 0.000 1.902 186 A HA -0.256 4.069 4.320 0.008 0.000 0.217 186 A C 2.263 179.556 177.584 -0.485 0.000 1.181 186 A CA 2.001 53.813 52.037 -0.375 0.000 0.623 186 A CB -0.686 17.814 19.000 -0.834 0.000 0.818 186 A HN 0.449 nan 8.150 nan 0.000 0.443 187 K N -0.451 119.422 120.400 -0.879 0.000 2.002 187 K HA -0.088 4.236 4.320 0.008 0.000 0.209 187 K C 1.881 178.170 176.600 -0.518 0.000 1.048 187 K CA 1.741 57.264 56.287 -1.274 0.000 0.930 187 K CB -0.317 31.553 32.500 -1.050 0.000 0.714 187 K HN 0.443 nan 8.250 nan 0.000 0.438 188 I N 1.099 121.378 120.570 -0.486 0.000 2.614 188 I HA -0.212 3.963 4.170 0.008 0.000 0.258 188 I C 0.610 176.553 176.117 -0.291 0.000 1.189 188 I CA 1.280 62.222 61.300 -0.596 0.000 1.462 188 I CB -0.022 37.523 38.000 -0.759 0.000 1.092 188 I HN 0.288 nan 8.210 nan 0.000 0.442 189 N N 0.019 118.609 118.700 -0.184 0.000 2.336 189 N HA 0.159 4.903 4.740 0.008 0.000 0.189 189 N C 1.038 176.581 175.510 0.055 0.000 1.113 189 N CA 0.771 53.800 53.050 -0.035 0.000 0.858 189 N CB 0.937 39.445 38.487 0.034 0.000 0.970 189 N HN 0.454 nan 8.380 nan 0.000 0.471 190 G N -0.266 108.573 108.800 0.065 0.000 2.349 190 G HA2 -0.259 3.706 3.960 0.008 0.000 0.213 190 G HA3 -0.259 3.706 3.960 0.008 0.000 0.213 190 G C 0.124 175.252 174.900 0.380 0.000 1.044 190 G CA -0.046 45.179 45.100 0.208 0.000 0.633 190 G HN 0.608 nan 8.290 nan 0.000 0.506 191 C N -3.562 115.942 119.300 0.340 0.000 3.176 191 C HA 0.645 5.110 4.460 0.008 0.000 0.343 191 C C 0.880 176.028 174.990 0.262 0.000 1.332 191 C CA -0.520 58.764 59.018 0.445 0.000 1.200 191 C CB -0.098 27.892 27.740 0.417 0.000 1.440 191 C HN 0.392 nan 8.230 nan 0.000 0.458 192 Y N 0.560 120.999 120.300 0.232 0.000 2.165 192 Y HA -0.097 4.457 4.550 0.007 0.000 0.286 192 Y C 2.558 178.405 175.900 -0.088 0.000 1.155 192 Y CA 2.529 60.608 58.100 -0.035 0.000 1.164 192 Y CB -0.129 38.152 38.460 -0.299 0.000 0.978 192 Y HN 0.919 nan 8.280 nan 0.000 0.513 193 E N -0.039 120.227 120.200 0.111 0.000 2.160 193 E HA -0.229 4.126 4.350 0.008 0.000 0.195 193 E C 2.171 178.839 176.600 0.113 0.000 0.991 193 E CA 0.911 57.301 56.400 -0.017 0.000 0.810 193 E CB -0.218 29.281 29.700 -0.335 0.000 0.742 193 E HN 0.427 nan 8.360 nan 0.000 0.466 194 A N 0.420 123.387 122.820 0.244 0.000 2.178 194 A HA -0.086 4.239 4.320 0.008 0.000 0.218 194 A C 1.879 179.594 177.584 0.219 0.000 1.157 194 A CA 0.679 52.884 52.037 0.280 0.000 0.689 194 A CB -0.360 18.799 19.000 0.265 0.000 0.787 194 A HN 0.307 nan 8.150 nan 0.000 0.465 195 L N 0.055 121.367 121.223 0.149 0.000 2.558 195 L HA 0.052 4.397 4.340 0.008 0.000 0.225 195 L C 1.304 178.259 176.870 0.142 0.000 1.128 195 L CA 0.357 55.270 54.840 0.122 0.000 0.868 195 L CB -0.305 41.714 42.059 -0.066 0.000 1.006 195 L HN 0.490 nan 8.230 nan 0.000 0.454 203 G N -1.364 107.082 108.800 -0.590 0.000 2.896 203 G HA2 0.621 4.585 3.960 0.008 0.000 0.247 203 G HA3 0.621 4.585 3.960 0.008 0.000 0.247 203 G C 0.430 175.346 174.900 0.028 0.000 1.187 203 G CA 0.130 44.745 45.100 -0.807 0.000 0.837 203 G HN 0.240 nan 8.290 nan 0.000 0.559 204 F N 1.231 121.205 119.950 0.039 0.000 2.118 204 F HA -0.007 4.525 4.527 0.007 0.000 0.293 204 F C 3.130 178.977 175.800 0.078 0.000 1.102 204 F CA 1.025 59.134 58.000 0.182 0.000 1.247 204 F CB 0.108 39.174 39.000 0.110 0.000 1.017 204 F HN 0.478 nan 8.300 nan 0.000 0.475 205 E N 1.090 121.408 120.200 0.195 0.000 2.196 205 E HA -0.355 3.999 4.350 0.008 0.000 0.222 205 E C 1.243 177.845 176.600 0.003 0.000 1.072 205 E CA 2.278 58.732 56.400 0.090 0.000 0.902 205 E CB -1.431 28.297 29.700 0.046 0.000 0.780 205 E HN 0.314 nan 8.360 nan 0.000 0.467 206 D N -0.517 119.767 120.400 -0.194 0.000 2.265 206 D HA -0.089 4.555 4.640 0.008 0.000 0.208 206 D C 1.205 177.205 176.300 -0.501 0.000 0.977 206 D CA 0.914 54.653 54.000 -0.435 0.000 0.871 206 D CB -0.225 40.116 40.800 -0.765 0.000 0.925 206 D HN 0.340 nan 8.370 nan 0.000 0.485 207 F N -1.508 118.490 119.950 0.080 0.000 2.746 207 F HA 0.160 4.691 4.527 0.007 0.000 0.313 207 F C 2.183 178.079 175.800 0.160 0.000 1.095 207 F CA 0.300 58.335 58.000 0.058 0.000 1.224 207 F CB -0.031 38.888 39.000 -0.135 0.000 1.060 207 F HN -0.097 nan 8.300 nan 0.000 0.584 208 T N -3.203 111.521 114.554 0.284 0.000 3.026 208 T HA 0.606 4.960 4.350 0.008 0.000 0.245 208 T C 1.275 176.132 174.700 0.262 0.000 1.004 208 T CA 0.496 62.744 62.100 0.247 0.000 1.069 208 T CB 0.147 69.108 68.868 0.155 0.000 1.005 208 T HN 0.422 nan 8.240 nan 0.000 0.472 209 G N 0.586 109.541 108.800 0.258 0.000 2.627 209 G HA2 0.365 4.329 3.960 0.008 0.000 0.214 209 G HA3 0.365 4.329 3.960 0.008 0.000 0.214 209 G C 0.402 175.454 174.900 0.253 0.000 1.331 209 G CA -0.122 45.228 45.100 0.416 0.000 0.891 209 G HN 1.969 nan 8.290 nan 0.000 0.539 210 G N -2.396 106.584 108.800 0.301 0.000 2.796 210 G HA2 0.410 4.375 3.960 0.008 0.000 0.226 210 G HA3 0.410 4.375 3.960 0.008 0.000 0.226 210 G C 0.554 175.490 174.900 0.059 0.000 1.381 210 G CA 1.292 46.376 45.100 -0.026 0.000 0.867 210 G HN 2.594 nan 8.290 nan 0.000 0.552 211 I N -0.490 120.082 120.570 0.003 0.000 2.331 211 I HA 0.910 5.085 4.170 0.008 0.000 0.292 211 I C 0.931 177.039 176.117 -0.015 0.000 0.998 211 I CA 0.030 61.337 61.300 0.011 0.000 1.267 211 I CB 0.686 38.689 38.000 0.004 0.000 1.386 211 I HN 2.412 nan 8.210 nan 0.000 0.476 212 A N 4.419 127.226 122.820 -0.022 0.000 2.305 212 A HA 0.778 5.102 4.320 0.008 0.000 0.322 212 A C -0.133 177.365 177.584 -0.143 0.000 1.187 212 A CA -0.517 51.459 52.037 -0.102 0.000 0.825 212 A CB 0.450 19.369 19.000 -0.135 0.000 1.164 212 A HN 0.886 nan 8.150 nan 0.000 0.498 213 E N 1.010 121.066 120.200 -0.240 0.000 2.187 213 E HA 0.362 4.716 4.350 0.008 0.000 0.268 213 E C -1.625 174.686 176.600 -0.482 0.000 0.896 213 E CA -0.142 56.088 56.400 -0.284 0.000 0.766 213 E CB 1.531 31.086 29.700 -0.242 0.000 1.142 213 E HN 0.697 nan 8.360 nan 0.000 0.408 214 W N 1.803 122.874 121.300 -0.381 0.000 2.516 214 W HA 0.408 5.074 4.660 0.009 0.000 0.343 214 W C -0.668 175.540 176.519 -0.519 0.000 1.094 214 W CA -0.327 56.834 57.345 -0.306 0.000 1.250 214 W CB 0.956 30.308 29.460 -0.180 0.000 1.308 214 W HN 0.444 nan 8.180 nan 0.000 0.588 215 Y N 0.722 121.200 120.300 0.296 0.000 2.373 215 Y HA 0.177 4.732 4.550 0.008 0.000 0.336 215 Y C -0.192 175.819 175.900 0.185 0.000 0.979 215 Y CA -1.553 56.664 58.100 0.194 0.000 1.080 215 Y CB 1.833 40.387 38.460 0.156 0.000 1.190 215 Y HN 0.353 nan 8.280 nan 0.000 0.446 216 E N 3.648 124.004 120.200 0.260 0.000 1.996 216 E HA 0.146 4.500 4.350 0.008 0.000 0.280 216 E C 0.071 176.755 176.600 0.139 0.000 1.092 216 E CA -0.266 56.230 56.400 0.159 0.000 0.862 216 E CB 0.514 30.269 29.700 0.092 0.000 1.066 216 E HN 0.693 nan 8.360 nan 0.000 0.396 217 L N 4.238 125.525 121.223 0.108 0.000 2.263 217 L HA -0.163 4.181 4.340 0.008 0.000 0.216 217 L C 2.241 179.105 176.870 -0.010 0.000 1.111 217 L CA 1.353 56.208 54.840 0.025 0.000 0.773 217 L CB -0.940 41.066 42.059 -0.088 0.000 0.906 217 L HN 0.501 nan 8.230 nan 0.000 0.439 218 R N 0.730 121.230 120.500 0.001 0.000 2.120 218 R HA -0.077 4.268 4.340 0.008 0.000 0.234 218 R C 0.317 176.623 176.300 0.010 0.000 1.123 218 R CA 1.275 57.368 56.100 -0.011 0.000 0.975 218 R CB 0.036 30.332 30.300 -0.007 0.000 0.866 218 R HN 0.249 nan 8.270 nan 0.000 0.446 219 K N 0.598 121.021 120.400 0.039 0.000 2.827 219 K HA 0.283 4.607 4.320 0.008 0.000 0.186 219 K C -2.563 174.092 176.600 0.092 0.000 1.093 219 K CA -1.497 54.822 56.287 0.054 0.000 0.993 219 K CB 2.118 34.648 32.500 0.049 0.000 1.199 219 K HN 0.096 nan 8.250 nan 0.000 0.598 220 P HA 0.330 nan 4.420 nan 0.000 0.279 220 P C -2.547 174.829 177.300 0.127 0.000 1.252 220 P CA -1.504 61.673 63.100 0.129 0.000 0.811 220 P CB 0.453 32.219 31.700 0.110 0.000 1.035 221 P HA 0.165 nan 4.420 nan 0.000 0.272 221 P C -1.526 175.838 177.300 0.106 0.000 1.230 221 P CA -1.240 61.930 63.100 0.116 0.000 0.788 221 P CB -0.563 31.205 31.700 0.114 0.000 0.949 222 P HA -0.148 nan 4.420 nan 0.000 0.223 222 P C 0.188 177.541 177.300 0.090 0.000 1.144 222 P CA 1.488 64.639 63.100 0.084 0.000 0.783 222 P CB 0.044 31.781 31.700 0.062 0.000 0.771 223 N N -0.651 118.095 118.700 0.076 0.000 2.517 223 N HA 0.026 4.771 4.740 0.008 0.000 0.285 223 N C 1.000 176.528 175.510 0.030 0.000 1.528 223 N CA -0.391 52.694 53.050 0.058 0.000 0.892 223 N CB -0.459 38.047 38.487 0.031 0.000 1.356 223 N HN -0.073 nan 8.380 nan 0.000 0.495 224 L N 0.156 121.422 121.223 0.072 0.000 2.127 224 L HA 0.062 4.407 4.340 0.008 0.000 0.211 224 L C 1.782 178.602 176.870 -0.084 0.000 1.089 224 L CA 1.451 56.291 54.840 0.000 0.000 0.757 224 L CB -0.771 41.375 42.059 0.145 0.000 0.899 224 L HN 0.262 nan 8.230 nan 0.000 0.434 225 F N 0.241 119.979 119.950 -0.353 0.000 2.075 225 F HA -0.280 4.252 4.527 0.008 0.000 0.297 225 F C 2.230 177.794 175.800 -0.392 0.000 1.113 225 F CA 1.782 59.341 58.000 -0.735 0.000 1.218 225 F CB -0.091 38.311 39.000 -0.997 0.000 0.984 225 F HN -0.005 nan 8.300 nan 0.000 0.472 226 K N 0.708 120.989 120.400 -0.199 0.000 2.147 226 K HA -0.094 4.230 4.320 0.008 0.000 0.205 226 K C 1.936 178.393 176.600 -0.239 0.000 1.049 226 K CA 1.560 57.722 56.287 -0.208 0.000 0.936 226 K CB -0.641 31.823 32.500 -0.061 0.000 0.722 226 K HN 0.377 nan 8.250 nan 0.000 0.446 227 I N 0.165 120.614 120.570 -0.201 0.000 2.226 227 I HA -0.271 3.904 4.170 0.008 0.000 0.245 227 I C 1.971 177.955 176.117 -0.221 0.000 1.100 227 I CA 1.199 62.395 61.300 -0.172 0.000 1.374 227 I CB -0.238 37.661 38.000 -0.169 0.000 1.057 227 I HN 0.082 nan 8.210 nan 0.000 0.413 228 I N 0.300 120.678 120.570 -0.321 0.000 2.202 228 I HA -0.297 3.877 4.170 0.008 0.000 0.242 228 I C 2.633 178.538 176.117 -0.353 0.000 1.091 228 I CA 1.393 62.494 61.300 -0.331 0.000 1.368 228 I CB -0.412 37.345 38.000 -0.405 0.000 1.058 228 I HN 0.302 nan 8.210 nan 0.000 0.410 229 Q N 0.640 120.151 119.800 -0.481 0.000 2.096 229 Q HA -0.278 4.067 4.340 0.008 0.000 0.204 229 Q C 2.231 178.093 176.000 -0.231 0.000 0.982 229 Q CA 1.574 57.144 55.803 -0.388 0.000 0.850 229 Q CB -0.250 28.227 28.738 -0.435 0.000 0.901 229 Q HN 0.428 nan 8.270 nan 0.000 0.422 230 K N 0.651 120.932 120.400 -0.198 0.000 2.026 230 K HA -0.155 4.169 4.320 0.008 0.000 0.208 230 K C 2.120 178.656 176.600 -0.106 0.000 1.048 230 K CA 1.179 57.389 56.287 -0.127 0.000 0.929 230 K CB -0.163 32.276 32.500 -0.102 0.000 0.713 230 K HN 0.172 nan 8.250 nan 0.000 0.439 231 A N 1.220 123.973 122.820 -0.111 0.000 1.908 231 A HA -0.145 4.180 4.320 0.008 0.000 0.218 231 A C 2.120 179.651 177.584 -0.089 0.000 1.181 231 A CA 1.358 53.347 52.037 -0.081 0.000 0.627 231 A CB -0.614 18.347 19.000 -0.065 0.000 0.818 231 A HN 0.321 nan 8.150 nan 0.000 0.445 232 L N -0.805 120.346 121.223 -0.121 0.000 2.017 232 L HA -0.217 4.128 4.340 0.008 0.000 0.208 232 L C 2.646 179.458 176.870 -0.096 0.000 1.073 232 L CA 1.759 56.528 54.840 -0.117 0.000 0.745 232 L CB -0.642 41.325 42.059 -0.153 0.000 0.894 232 L HN 0.469 nan 8.230 nan 0.000 0.432 233 E N 0.599 120.740 120.200 -0.097 0.000 2.097 233 E HA -0.277 4.078 4.350 0.008 0.000 0.196 233 E C 1.863 178.426 176.600 -0.062 0.000 1.000 233 E CA 1.729 58.084 56.400 -0.076 0.000 0.804 233 E CB -0.090 29.564 29.700 -0.076 0.000 0.740 233 E HN 0.525 nan 8.360 nan 0.000 0.454 234 K N -0.401 119.962 120.400 -0.062 0.000 2.525 234 K HA 0.116 4.441 4.320 0.008 0.000 0.192 234 K C 0.997 177.566 176.600 -0.052 0.000 1.029 234 K CA 0.722 56.978 56.287 -0.052 0.000 1.029 234 K CB 0.303 32.773 32.500 -0.048 0.000 0.814 234 K HN 0.128 nan 8.250 nan 0.000 0.503 235 G N 0.404 109.170 108.800 -0.058 0.000 2.147 235 G HA2 -0.284 3.681 3.960 0.008 0.000 0.244 235 G HA3 -0.284 3.681 3.960 0.008 0.000 0.244 235 G C -0.124 174.741 174.900 -0.057 0.000 1.005 235 G CA 0.209 45.275 45.100 -0.056 0.000 0.713 235 G HN 0.374 nan 8.290 nan 0.000 0.515 236 S N -0.774 114.893 115.700 -0.055 0.000 2.617 236 S HA 0.623 5.097 4.470 0.008 0.000 0.259 236 S C 0.710 175.287 174.600 -0.039 0.000 1.301 236 S CA -0.208 57.965 58.200 -0.044 0.000 0.984 236 S CB 0.793 63.976 63.200 -0.029 0.000 0.954 236 S HN 0.444 nan 8.310 nan 0.000 0.572 237 L N 2.167 123.382 121.223 -0.014 0.000 2.280 237 L HA 0.463 4.808 4.340 0.008 0.000 0.287 237 L C -1.304 175.707 176.870 0.235 0.000 1.023 237 L CA -0.605 54.220 54.840 -0.026 0.000 0.819 237 L CB 0.486 42.407 42.059 -0.230 0.000 1.212 237 L HN 0.311 nan 8.230 nan 0.000 0.420 238 L N 2.990 124.356 121.223 0.238 0.000 2.329 238 L HA 0.880 5.224 4.340 0.008 0.000 0.279 238 L C 0.392 177.502 176.870 0.399 0.000 1.014 238 L CA -0.049 54.959 54.840 0.282 0.000 0.814 238 L CB 1.978 44.063 42.059 0.044 0.000 1.257 238 L HN 0.600 nan 8.230 nan 0.000 0.424 239 G N 0.552 109.461 108.800 0.182 0.000 2.659 239 G HA2 0.695 4.660 3.960 0.008 0.000 0.296 239 G HA3 0.695 4.660 3.960 0.008 0.000 0.296 239 G C -1.348 173.528 174.900 -0.040 0.000 1.369 239 G CA -0.563 44.547 45.100 0.017 0.000 0.937 239 G HN 0.886 nan 8.290 nan 0.000 0.485 240 C N -0.293 118.963 119.300 -0.074 0.000 3.171 240 C HA 1.009 5.473 4.460 0.008 0.000 0.308 240 C C -0.026 175.040 174.990 0.126 0.000 1.334 240 C CA -0.555 58.505 59.018 0.070 0.000 1.473 240 C CB 1.153 28.869 27.740 -0.041 0.000 1.866 240 C HN 1.643 nan 8.230 nan 0.000 0.465 241 S N -0.029 115.905 115.700 0.390 0.000 2.587 241 S HA 0.754 5.228 4.470 0.008 0.000 0.269 241 S C -1.475 173.366 174.600 0.401 0.000 1.154 241 S CA -0.711 57.761 58.200 0.453 0.000 0.824 241 S CB 0.713 64.169 63.200 0.425 0.000 1.118 241 S HN 0.905 nan 8.310 nan 0.000 0.462 242 I N 2.066 122.781 120.570 0.242 0.000 2.362 242 I HA 0.331 4.506 4.170 0.008 0.000 0.289 242 I C -0.613 175.566 176.117 0.104 0.000 0.994 242 I CA -0.685 60.658 61.300 0.072 0.000 1.158 242 I CB 1.189 39.140 38.000 -0.082 0.000 1.315 242 I HN 0.603 nan 8.210 nan 0.000 0.451 243 D N 6.841 127.289 120.400 0.080 0.000 2.400 243 D HA 0.256 4.901 4.640 0.008 0.000 0.238 243 D C 0.054 176.387 176.300 0.055 0.000 1.157 243 D CA 0.366 54.408 54.000 0.070 0.000 0.889 243 D CB 1.159 41.981 40.800 0.036 0.000 1.199 243 D HN 0.410 nan 8.370 nan 0.000 0.436 244 I N -2.785 117.821 120.570 0.059 0.000 2.693 244 I HA 0.352 4.526 4.170 0.008 0.000 0.303 244 I C 0.665 176.803 176.117 0.035 0.000 1.025 244 I CA -0.812 60.519 61.300 0.052 0.000 1.086 244 I CB 1.980 40.021 38.000 0.069 0.000 1.268 244 I HN 0.064 nan 8.210 nan 0.000 0.440 245 T N 2.166 116.738 114.554 0.030 0.000 2.837 245 T HA 0.033 4.387 4.350 0.008 0.000 0.242 245 T C 0.948 175.663 174.700 0.024 0.000 1.044 245 T CA 1.117 63.229 62.100 0.021 0.000 1.202 245 T CB -0.198 68.680 68.868 0.017 0.000 0.905 245 T HN 0.863 nan 8.240 nan 0.000 0.413 246 S N 0.468 116.185 115.700 0.028 0.000 2.730 246 S HA 0.723 5.197 4.470 0.008 0.000 0.284 246 S C 1.481 176.104 174.600 0.039 0.000 1.153 246 S CA -0.335 57.883 58.200 0.030 0.000 0.995 246 S CB 1.330 64.546 63.200 0.026 0.000 1.058 246 S HN 0.355 nan 8.310 nan 0.000 0.552 247 A N 0.652 123.496 122.820 0.040 0.000 1.972 247 A HA 0.205 4.530 4.320 0.008 0.000 0.219 247 A C 2.233 179.848 177.584 0.052 0.000 1.169 247 A CA 1.554 53.620 52.037 0.048 0.000 0.635 247 A CB -1.574 17.453 19.000 0.045 0.000 0.810 247 A HN 1.330 nan 8.150 nan 0.000 0.446 248 A N -0.785 122.062 122.820 0.044 0.000 2.121 248 A HA -0.118 4.207 4.320 0.008 0.000 0.218 248 A C 1.669 179.283 177.584 0.051 0.000 1.154 248 A CA 1.476 53.539 52.037 0.044 0.000 0.679 248 A CB -0.363 18.658 19.000 0.036 0.000 0.795 248 A HN 0.434 nan 8.150 nan 0.000 0.458 249 D N -0.142 120.289 120.400 0.052 0.000 2.363 249 D HA 0.013 4.658 4.640 0.008 0.000 0.226 249 D C 0.432 176.776 176.300 0.073 0.000 1.020 249 D CA 0.301 54.335 54.000 0.057 0.000 0.892 249 D CB 0.001 40.831 40.800 0.050 0.000 0.900 249 D HN 0.291 nan 8.370 nan 0.000 0.531 250 S N 0.514 116.262 115.700 0.080 0.000 2.515 250 S HA -0.051 4.424 4.470 0.008 0.000 0.285 250 S C 0.494 175.160 174.600 0.111 0.000 1.265 250 S CA 0.183 58.444 58.200 0.101 0.000 1.079 250 S CB 0.058 63.320 63.200 0.103 0.000 0.877 250 S HN 0.203 nan 8.310 nan 0.000 0.493 251 E N 0.725 120.999 120.200 0.122 0.000 2.791 251 E HA -0.237 4.117 4.350 0.008 0.000 0.271 251 E C 0.094 176.765 176.600 0.118 0.000 1.044 251 E CA 0.486 56.959 56.400 0.122 0.000 0.814 251 E CB -1.752 28.061 29.700 0.188 0.000 1.400 251 E HN 0.787 nan 8.360 nan 0.000 0.423 252 A N 0.356 123.233 122.820 0.095 0.000 2.407 252 A HA 0.441 4.766 4.320 0.008 0.000 0.248 252 A C 0.381 178.017 177.584 0.086 0.000 1.082 252 A CA -0.163 51.927 52.037 0.087 0.000 0.785 252 A CB 0.795 19.838 19.000 0.072 0.000 1.020 252 A HN 0.096 nan 8.150 nan 0.000 0.489 253 V N 2.840 122.809 119.914 0.092 0.000 2.370 253 V HA 0.387 4.512 4.120 0.008 0.000 0.283 253 V C 0.944 177.091 176.094 0.088 0.000 1.023 253 V CA -0.070 62.284 62.300 0.090 0.000 0.857 253 V CB 1.006 32.894 31.823 0.108 0.000 0.985 253 V HN 1.134 nan 8.190 nan 0.000 0.443 254 T N 1.603 116.207 114.554 0.083 0.000 2.748 254 T HA 0.088 4.443 4.350 0.008 0.000 0.304 254 T C 1.066 175.833 174.700 0.112 0.000 1.041 254 T CA 0.419 62.589 62.100 0.117 0.000 1.033 254 T CB 0.323 69.259 68.868 0.114 0.000 0.995 254 T HN 0.749 nan 8.240 nan 0.000 0.536 255 Y N -0.040 120.278 120.300 0.031 0.000 2.497 255 Y HA 0.142 4.697 4.550 0.007 0.000 0.292 255 Y C 1.988 177.868 175.900 -0.033 0.000 1.137 255 Y CA 0.644 58.745 58.100 0.002 0.000 1.285 255 Y CB -0.674 37.784 38.460 -0.003 0.000 0.991 255 Y HN 0.652 nan 8.280 nan 0.000 0.556 256 Q N 0.508 119.909 119.800 -0.664 0.000 2.222 256 Q HA 0.129 4.474 4.340 0.008 0.000 0.206 256 Q C -0.283 175.529 176.000 -0.313 0.000 0.877 256 Q CA -0.102 55.281 55.803 -0.699 0.000 0.958 256 Q CB 0.333 28.554 28.738 -0.861 0.000 1.075 256 Q HN 0.218 nan 8.270 nan 0.000 0.483 257 K N 0.106 120.420 120.400 -0.143 0.000 3.167 257 K HA -0.160 4.165 4.320 0.008 0.000 0.272 257 K C -0.999 175.621 176.600 0.034 0.000 1.137 257 K CA 0.493 56.759 56.287 -0.034 0.000 0.800 257 K CB -1.740 30.727 32.500 -0.055 0.000 1.253 257 K HN 0.263 nan 8.250 nan 0.000 0.497 258 L N -0.233 121.023 121.223 0.055 0.000 2.344 258 L HA 0.570 4.914 4.340 0.008 0.000 0.272 258 L C 0.297 177.224 176.870 0.094 0.000 1.035 258 L CA -1.420 53.472 54.840 0.086 0.000 0.807 258 L CB 1.551 43.584 42.059 -0.043 0.000 1.237 258 L HN -0.190 nan 8.230 nan 0.000 0.442 259 V N 1.969 121.994 119.914 0.185 0.000 2.398 259 V HA 0.314 4.438 4.120 0.008 0.000 0.286 259 V C 0.059 176.241 176.094 0.147 0.000 1.026 259 V CA -0.951 61.385 62.300 0.060 0.000 0.868 259 V CB 1.460 33.090 31.823 -0.323 0.000 0.982 259 V HN 0.656 nan 8.190 nan 0.000 0.443 260 K N 2.434 122.889 120.400 0.093 0.000 2.154 260 K HA 0.515 4.840 4.320 0.008 0.000 0.264 260 K C 1.093 177.784 176.600 0.152 0.000 1.008 260 K CA 0.238 56.590 56.287 0.107 0.000 0.937 260 K CB 0.916 33.459 32.500 0.072 0.000 1.002 260 K HN 1.073 nan 8.250 nan 0.000 0.469 261 G N 2.050 110.953 108.800 0.172 0.000 2.341 261 G HA2 -0.274 3.690 3.960 0.008 0.000 0.292 261 G HA3 -0.274 3.690 3.960 0.008 0.000 0.292 261 G C -0.617 174.430 174.900 0.244 0.000 1.021 261 G CA 0.711 45.932 45.100 0.202 0.000 0.905 261 G HN 0.762 nan 8.290 nan 0.000 0.508 262 H N -0.582 118.533 119.070 0.076 0.000 2.877 262 H HA 0.661 5.221 4.556 0.007 0.000 0.347 262 H C 0.119 175.337 175.328 -0.183 0.000 1.042 262 H CA 0.260 56.254 56.048 -0.090 0.000 1.276 262 H CB 1.142 30.768 29.762 -0.226 0.000 1.681 262 H HN 0.637 nan 8.280 nan 0.000 0.521 263 A N 4.501 126.782 122.820 -0.898 0.000 2.440 263 A HA 0.421 4.746 4.320 0.008 0.000 0.251 263 A C -1.187 175.856 177.584 -0.901 0.000 1.089 263 A CA 0.076 51.415 52.037 -1.164 0.000 0.779 263 A CB -0.180 17.635 19.000 -1.975 0.000 1.022 263 A HN 0.676 nan 8.150 nan 0.000 0.492 264 Y N 0.500 120.447 120.300 -0.589 0.000 2.536 264 Y HA 0.432 4.986 4.550 0.007 0.000 0.347 264 Y C 0.613 176.331 175.900 -0.303 0.000 1.000 264 Y CA -0.318 57.561 58.100 -0.368 0.000 1.051 264 Y CB 2.439 40.760 38.460 -0.232 0.000 1.259 264 Y HN 0.628 nan 8.280 nan 0.000 0.468 265 S N 1.444 117.099 115.700 -0.075 0.000 2.525 265 S HA 0.431 4.905 4.470 0.008 0.000 0.278 265 S C -0.735 173.780 174.600 -0.140 0.000 1.234 265 S CA -0.773 57.392 58.200 -0.057 0.000 1.058 265 S CB 1.061 64.204 63.200 -0.095 0.000 0.983 265 S HN 0.338 nan 8.310 nan 0.000 0.495 266 V N 3.684 123.522 119.914 -0.127 0.000 2.348 266 V HA 0.252 4.376 4.120 0.008 0.000 0.270 266 V C 1.292 177.246 176.094 -0.233 0.000 1.037 266 V CA -0.193 61.959 62.300 -0.247 0.000 0.872 266 V CB 0.591 32.276 31.823 -0.230 0.000 1.002 266 V HN 1.139 nan 8.190 nan 0.000 0.464 267 T N 0.687 115.055 114.554 -0.312 0.000 3.023 267 T HA 0.466 4.821 4.350 0.008 0.000 0.253 267 T C 0.615 175.137 174.700 -0.297 0.000 1.038 267 T CA 0.405 62.340 62.100 -0.274 0.000 0.962 267 T CB 0.587 69.289 68.868 -0.276 0.000 1.018 267 T HN 0.881 nan 8.240 nan 0.000 0.521 268 G N -0.179 108.397 108.800 -0.375 0.000 2.623 268 G HA2 0.679 4.644 3.960 0.008 0.000 0.290 268 G HA3 0.679 4.644 3.960 0.008 0.000 0.290 268 G C -2.000 172.753 174.900 -0.245 0.000 1.437 268 G CA -0.477 44.440 45.100 -0.306 0.000 0.798 268 G HN 0.820 nan 8.290 nan 0.000 0.488 269 A N 0.534 123.320 122.820 -0.058 0.000 2.511 269 A HA 0.722 5.047 4.320 0.008 0.000 0.292 269 A C -1.135 176.513 177.584 0.107 0.000 1.045 269 A CA -0.551 51.467 52.037 -0.033 0.000 0.870 269 A CB 1.487 20.211 19.000 -0.461 0.000 1.361 269 A HN 0.513 nan 8.150 nan 0.000 0.396 270 E N 1.160 121.555 120.200 0.324 0.000 2.393 270 E HA 0.438 4.792 4.350 0.008 0.000 0.273 270 E C -1.167 175.534 176.600 0.167 0.000 0.918 270 E CA -0.617 55.901 56.400 0.197 0.000 0.773 270 E CB 2.248 32.003 29.700 0.091 0.000 1.275 270 E HN 0.691 nan 8.360 nan 0.000 0.451 271 E N 1.388 121.627 120.200 0.067 0.000 2.102 271 E HA 0.315 4.669 4.350 0.008 0.000 0.263 271 E C -0.385 176.157 176.600 -0.096 0.000 0.894 271 E CA -0.547 55.826 56.400 -0.046 0.000 0.746 271 E CB 1.732 31.424 29.700 -0.013 0.000 1.129 271 E HN 0.271 nan 8.360 nan 0.000 0.416 272 V N 0.445 120.251 119.914 -0.180 0.000 2.547 272 V HA 0.405 4.530 4.120 0.008 0.000 0.299 272 V C 0.149 176.173 176.094 -0.118 0.000 1.040 272 V CA -0.917 61.288 62.300 -0.158 0.000 0.913 272 V CB 1.917 33.597 31.823 -0.238 0.000 0.992 272 V HN 0.525 nan 8.190 nan 0.000 0.449 273 E N 3.004 123.170 120.200 -0.057 0.000 2.257 273 E HA 0.259 4.614 4.350 0.008 0.000 0.278 273 E C -0.657 175.943 176.600 0.001 0.000 1.049 273 E CA 0.331 56.715 56.400 -0.026 0.000 0.876 273 E CB 1.290 30.985 29.700 -0.009 0.000 1.035 273 E HN 0.931 nan 8.360 nan 0.000 0.419 274 S N 3.441 119.150 115.700 0.016 0.000 2.774 274 S HA 0.235 4.709 4.470 0.008 0.000 0.297 274 S C -0.859 173.770 174.600 0.048 0.000 1.143 274 S CA -0.265 57.975 58.200 0.067 0.000 1.090 274 S CB 0.026 63.316 63.200 0.151 0.000 1.019 274 S HN 0.517 nan 8.310 nan 0.000 0.482 275 S N 3.232 118.954 115.700 0.038 0.000 3.572 275 S HA -0.127 4.347 4.470 0.008 0.000 0.394 275 S C 0.840 175.450 174.600 0.017 0.000 0.923 275 S CA 0.820 59.034 58.200 0.023 0.000 1.291 275 S CB -1.837 61.374 63.200 0.019 0.000 0.914 275 S HN 2.237 nan 8.310 nan 0.000 0.545 276 G N 0.440 109.247 108.800 0.013 0.000 2.370 276 G HA2 0.068 4.032 3.960 0.008 0.000 0.293 276 G HA3 0.068 4.032 3.960 0.008 0.000 0.293 276 G C 0.038 174.941 174.900 0.004 0.000 0.992 276 G CA 0.502 45.606 45.100 0.007 0.000 1.247 276 G HN 2.308 nan 8.290 nan 0.000 0.505 277 S N -1.177 114.523 115.700 0.000 0.000 2.754 277 S HA 0.379 4.854 4.470 0.008 0.000 0.302 277 S C -0.723 173.864 174.600 -0.022 0.000 0.922 277 S CA -1.072 57.123 58.200 -0.008 0.000 0.822 277 S CB 0.576 63.777 63.200 0.002 0.000 1.020 277 S HN 1.012 nan 8.310 nan 0.000 0.475 278 L N 2.670 123.868 121.223 -0.042 0.000 2.331 278 L HA 0.440 4.784 4.340 0.008 0.000 0.278 278 L C 0.137 176.941 176.870 -0.110 0.000 1.106 278 L CA -0.208 54.587 54.840 -0.075 0.000 0.824 278 L CB 0.854 42.866 42.059 -0.078 0.000 1.142 278 L HN 0.640 nan 8.230 nan 0.000 0.443 279 Q N 3.980 123.683 119.800 -0.161 0.000 2.333 279 Q HA 0.284 4.628 4.340 0.008 0.000 0.265 279 Q C -0.829 174.969 176.000 -0.336 0.000 0.989 279 Q CA -0.533 55.133 55.803 -0.227 0.000 0.842 279 Q CB 2.127 30.698 28.738 -0.279 0.000 1.262 279 Q HN 0.422 nan 8.270 nan 0.000 0.451 280 K N 3.537 123.711 120.400 -0.376 0.000 2.338 280 K HA 0.335 4.660 4.320 0.008 0.000 0.290 280 K C -0.267 176.152 176.600 -0.302 0.000 1.069 280 K CA 0.041 55.974 56.287 -0.590 0.000 0.941 280 K CB 0.452 32.339 32.500 -1.021 0.000 1.023 280 K HN 0.365 nan 8.250 nan 0.000 0.477 281 L N 4.555 125.695 121.223 -0.139 0.000 2.346 281 L HA 0.599 4.944 4.340 0.008 0.000 0.274 281 L C -0.330 176.768 176.870 0.380 0.000 1.007 281 L CA -1.014 53.829 54.840 0.004 0.000 0.818 281 L CB 1.598 43.493 42.059 -0.274 0.000 1.284 281 L HN 0.565 nan 8.230 nan 0.000 0.424 282 I N 2.358 123.130 120.570 0.338 0.000 2.498 282 I HA 0.433 4.607 4.170 0.008 0.000 0.290 282 I C -0.624 175.395 176.117 -0.162 0.000 1.032 282 I CA -0.603 60.746 61.300 0.082 0.000 1.073 282 I CB 2.049 39.951 38.000 -0.163 0.000 1.251 282 I HN 0.662 nan 8.210 nan 0.000 0.426 283 R N 7.814 127.938 120.500 -0.627 0.000 2.312 283 R HA 0.617 4.961 4.340 0.008 0.000 0.311 283 R C -1.384 174.449 176.300 -0.778 0.000 1.004 283 R CA -0.528 54.918 56.100 -1.091 0.000 0.902 283 R CB 0.924 30.220 30.300 -1.672 0.000 1.073 283 R HN 0.527 nan 8.270 nan 0.000 0.457 284 I N 3.617 123.660 120.570 -0.878 0.000 2.689 284 I HA 0.442 4.616 4.170 0.008 0.000 0.299 284 I C -0.432 175.229 176.117 -0.759 0.000 1.059 284 I CA -0.750 60.076 61.300 -0.790 0.000 1.055 284 I CB 1.900 39.378 38.000 -0.869 0.000 1.243 284 I HN 0.683 nan 8.210 nan 0.000 0.425 285 R N 3.507 123.799 120.500 -0.346 0.000 2.513 285 R HA 0.336 4.681 4.340 0.008 0.000 0.301 285 R C -0.723 175.573 176.300 -0.006 0.000 0.968 285 R CA -0.600 55.399 56.100 -0.168 0.000 0.872 285 R CB 1.325 31.527 30.300 -0.164 0.000 1.177 285 R HN 0.630 nan 8.270 nan 0.000 0.444 286 N N 5.866 124.615 118.700 0.082 0.000 2.420 286 N HA 0.080 4.825 4.740 0.008 0.000 0.262 286 N C -1.731 173.697 175.510 -0.137 0.000 1.144 286 N CA -1.845 51.084 53.050 -0.201 0.000 0.952 286 N CB 1.380 39.872 38.487 0.009 0.000 1.081 286 N HN 0.465 nan 8.380 nan 0.000 0.480 287 P HA -0.082 nan 4.420 nan 0.000 0.231 287 P C 0.899 178.260 177.300 0.101 0.000 1.158 287 P CA 0.719 63.757 63.100 -0.103 0.000 0.763 287 P CB 0.045 31.624 31.700 -0.202 0.000 0.805 288 W N 0.683 121.969 121.300 -0.024 0.000 2.425 288 W HA 0.158 4.822 4.660 0.006 0.000 0.277 288 W C 1.915 178.403 176.519 -0.052 0.000 1.231 288 W CA 1.512 58.837 57.345 -0.033 0.000 1.248 288 W CB -1.460 27.985 29.460 -0.025 0.000 1.117 288 W HN 0.220 nan 8.180 nan 0.000 0.568 289 G N -0.033 108.882 108.800 0.192 0.000 2.159 289 G HA2 -0.255 3.710 3.960 0.008 0.000 0.256 289 G HA3 -0.255 3.710 3.960 0.008 0.000 0.256 289 G C 0.247 175.239 174.900 0.154 0.000 0.977 289 G CA 0.440 45.604 45.100 0.108 0.000 0.652 289 G HN 0.357 nan 8.290 nan 0.000 0.531 290 Q N -1.991 117.956 119.800 0.245 0.000 2.630 290 Q HA 0.597 4.941 4.340 0.008 0.000 0.295 290 Q C -0.450 175.750 176.000 0.333 0.000 0.944 290 Q CA -0.593 55.357 55.803 0.245 0.000 0.766 290 Q CB 2.981 31.835 28.738 0.194 0.000 1.471 290 Q HN 0.976 nan 8.270 nan 0.000 0.416 291 V N 1.056 121.132 119.914 0.270 0.000 3.556 291 V HA -0.214 3.911 4.120 0.008 0.000 0.463 291 V C -1.048 175.185 176.094 0.231 0.000 0.681 291 V CA 0.947 63.401 62.300 0.257 0.000 1.957 291 V CB -1.306 30.751 31.823 0.389 0.000 2.397 291 V HN 0.723 nan 8.190 nan 0.000 0.496 292 E N 4.004 124.294 120.200 0.150 0.000 2.299 292 E HA 0.360 4.715 4.350 0.008 0.000 0.265 292 E C 0.091 176.569 176.600 -0.204 0.000 0.911 292 E CA -0.872 55.554 56.400 0.043 0.000 0.789 292 E CB 1.812 31.630 29.700 0.196 0.000 1.246 292 E HN 0.707 nan 8.360 nan 0.000 0.427 293 W N 3.188 123.882 121.300 -1.010 0.000 2.391 293 W HA -0.093 4.571 4.660 0.007 0.000 0.339 293 W C 0.074 176.347 176.519 -0.409 0.000 1.252 293 W CA 1.066 57.911 57.345 -0.834 0.000 1.304 293 W CB 0.621 29.263 29.460 -1.363 0.000 1.179 293 W HN 0.647 nan 8.180 nan 0.000 0.567 294 T N 2.242 116.309 114.554 -0.811 0.000 3.084 294 T HA 0.279 4.634 4.350 0.008 0.000 0.270 294 T C 0.728 174.801 174.700 -1.045 0.000 1.008 294 T CA 0.176 61.853 62.100 -0.705 0.000 0.900 294 T CB 0.314 68.917 68.868 -0.442 0.000 1.084 294 T HN 0.456 nan 8.240 nan 0.000 0.538 295 G N 1.089 108.564 108.800 -2.210 0.000 2.508 295 G HA2 0.390 4.354 3.960 0.008 0.000 0.278 295 G HA3 0.390 4.354 3.960 0.008 0.000 0.278 295 G C -0.466 174.067 174.900 -0.610 0.000 1.389 295 G CA -1.030 43.057 45.100 -1.688 0.000 1.050 295 G HN 0.506 nan 8.290 nan 0.000 0.522 296 K N -0.951 119.411 120.400 -0.063 0.000 2.484 296 K HA -0.005 4.320 4.320 0.008 0.000 0.280 296 K C -0.350 176.456 176.600 0.343 0.000 1.013 296 K CA 0.327 56.614 56.287 0.001 0.000 1.029 296 K CB 0.006 32.490 32.500 -0.026 0.000 0.902 296 K HN 0.603 nan 8.250 nan 0.000 0.481 297 W N 0.463 121.850 121.300 0.145 0.000 1.814 297 W HA -0.315 4.349 4.660 0.007 0.000 0.259 297 W C 0.376 177.274 176.519 0.632 0.000 1.042 297 W CA 0.454 57.902 57.345 0.172 0.000 0.450 297 W CB -2.227 27.314 29.460 0.136 0.000 2.061 297 W HN 0.747 nan 8.180 nan 0.000 1.213 298 N N 1.577 120.640 118.700 0.605 0.000 2.297 298 N HA -0.037 4.708 4.740 0.008 0.000 0.232 298 N C 0.833 176.694 175.510 0.585 0.000 1.311 298 N CA 0.836 54.215 53.050 0.548 0.000 0.897 298 N CB 0.487 39.051 38.487 0.129 0.000 1.137 298 N HN -0.051 nan 8.380 nan 0.000 0.449 299 D N 0.182 120.840 120.400 0.429 0.000 2.149 299 D HA -0.195 4.450 4.640 0.008 0.000 0.194 299 D C 0.567 176.980 176.300 0.188 0.000 1.001 299 D CA 1.756 55.917 54.000 0.267 0.000 0.849 299 D CB -0.452 40.458 40.800 0.183 0.000 0.939 299 D HN 0.666 nan 8.370 nan 0.000 0.449 300 N N -0.787 118.016 118.700 0.173 0.000 2.276 300 N HA 0.083 4.828 4.740 0.008 0.000 0.212 300 N C -0.376 175.217 175.510 0.138 0.000 1.127 300 N CA -0.354 52.769 53.050 0.122 0.000 0.834 300 N CB 0.539 39.063 38.487 0.061 0.000 1.014 300 N HN 0.037 nan 8.380 nan 0.000 0.491 301 C N 1.352 120.797 119.300 0.241 0.000 2.585 301 C HA 0.193 4.657 4.460 0.008 0.000 0.406 301 C C -0.843 174.198 174.990 0.085 0.000 1.312 301 C CA -1.644 57.438 59.018 0.107 0.000 1.924 301 C CB 0.539 28.290 27.740 0.018 0.000 2.578 301 C HN 0.369 nan 8.230 nan 0.000 0.580 302 P HA -0.087 nan 4.420 nan 0.000 0.221 302 P C 1.653 178.881 177.300 -0.120 0.000 1.145 302 P CA 1.318 64.394 63.100 -0.041 0.000 0.795 302 P CB 0.083 31.742 31.700 -0.069 0.000 0.775 303 S N -1.819 113.674 115.700 -0.344 0.000 2.402 303 S HA -0.192 4.283 4.470 0.008 0.000 0.233 303 S C 1.370 175.682 174.600 -0.480 0.000 1.030 303 S CA 1.087 58.881 58.200 -0.676 0.000 1.003 303 S CB -1.119 61.146 63.200 -1.558 0.000 0.813 303 S HN 0.368 nan 8.310 nan 0.000 0.477 304 W N 2.445 123.661 121.300 -0.141 0.000 2.468 304 W HA 0.021 4.685 4.660 0.007 0.000 0.262 304 W C 1.892 178.443 176.519 0.053 0.000 1.241 304 W CA -0.009 57.391 57.345 0.093 0.000 1.232 304 W CB -0.413 29.113 29.460 0.110 0.000 1.124 304 W HN 0.274 nan 8.180 nan 0.000 0.597 305 N N -0.446 118.359 118.700 0.176 0.000 2.309 305 N HA -0.106 4.638 4.740 0.008 0.000 0.182 305 N C 1.678 177.240 175.510 0.088 0.000 1.018 305 N CA 1.869 54.987 53.050 0.114 0.000 0.876 305 N CB -0.900 37.620 38.487 0.055 0.000 0.972 305 N HN 0.216 nan 8.380 nan 0.000 0.434 306 T N -2.031 112.562 114.554 0.065 0.000 3.194 306 T HA 0.174 4.529 4.350 0.008 0.000 0.251 306 T C 0.643 175.406 174.700 0.105 0.000 1.132 306 T CA -0.101 62.035 62.100 0.059 0.000 1.028 306 T CB -0.237 68.646 68.868 0.026 0.000 0.976 306 T HN -0.242 nan 8.240 nan 0.000 0.535 307 V N 1.754 121.764 119.914 0.160 0.000 2.667 307 V HA 0.377 4.501 4.120 0.008 0.000 0.308 307 V C -0.030 176.146 176.094 0.137 0.000 1.048 307 V CA -1.340 61.064 62.300 0.173 0.000 0.928 307 V CB 1.715 33.721 31.823 0.304 0.000 1.004 307 V HN 0.332 nan 8.190 nan 0.000 0.444 308 D N 5.862 126.318 120.400 0.095 0.000 2.520 308 D HA 0.014 4.659 4.640 0.008 0.000 0.243 308 D C -1.039 175.305 176.300 0.074 0.000 1.160 308 D CA -1.261 52.779 54.000 0.067 0.000 0.877 308 D CB 1.384 42.211 40.800 0.044 0.000 1.150 308 D HN 0.270 nan 8.370 nan 0.000 0.494 309 P HA -0.223 nan 4.420 nan 0.000 0.218 309 P C 1.034 178.352 177.300 0.030 0.000 1.146 309 P CA 1.951 65.081 63.100 0.049 0.000 0.813 309 P CB 0.101 31.823 31.700 0.036 0.000 0.778 310 E N 0.291 120.507 120.200 0.026 0.000 2.046 310 E HA -0.076 4.279 4.350 0.008 0.000 0.190 310 E C 2.268 178.875 176.600 0.012 0.000 0.982 310 E CA 1.429 57.838 56.400 0.015 0.000 0.800 310 E CB -1.540 28.169 29.700 0.014 0.000 0.756 310 E HN 0.097 nan 8.360 nan 0.000 0.449 311 V N 1.657 121.586 119.914 0.025 0.000 2.295 311 V HA -0.293 3.831 4.120 0.008 0.000 0.246 311 V C 2.809 178.909 176.094 0.010 0.000 1.049 311 V CA 2.427 64.741 62.300 0.022 0.000 1.024 311 V CB -0.589 31.256 31.823 0.037 0.000 0.648 311 V HN 0.746 nan 8.190 nan 0.000 0.447 312 R N 1.728 122.254 120.500 0.042 0.000 2.115 312 R HA -0.015 4.329 4.340 0.008 0.000 0.230 312 R C 2.101 178.309 176.300 -0.153 0.000 1.111 312 R CA 1.750 57.821 56.100 -0.048 0.000 0.976 312 R CB -0.874 29.480 30.300 0.091 0.000 0.870 312 R HN 0.341 nan 8.270 nan 0.000 0.445 313 A N 1.213 123.994 122.820 -0.066 0.000 1.972 313 A HA -0.180 4.145 4.320 0.008 0.000 0.219 313 A C 2.094 179.646 177.584 -0.053 0.000 1.169 313 A CA 1.581 53.583 52.037 -0.059 0.000 0.635 313 A CB -0.739 18.247 19.000 -0.024 0.000 0.810 313 A HN 0.617 nan 8.150 nan 0.000 0.446 314 N N -0.517 118.160 118.700 -0.037 0.000 2.373 314 N HA 0.084 4.829 4.740 0.008 0.000 0.181 314 N C 1.316 176.833 175.510 0.012 0.000 1.082 314 N CA 0.412 53.456 53.050 -0.009 0.000 0.885 314 N CB 0.085 38.575 38.487 0.005 0.000 0.977 314 N HN 0.493 nan 8.380 nan 0.000 0.462 315 L N -0.810 120.387 121.223 -0.042 0.000 2.425 315 L HA 0.204 4.549 4.340 0.008 0.000 0.215 315 L C 0.931 177.848 176.870 0.078 0.000 1.065 315 L CA 0.381 55.236 54.840 0.025 0.000 0.842 315 L CB 0.380 42.313 42.059 -0.209 0.000 1.033 315 L HN 0.000 nan 8.230 nan 0.000 0.474 316 T N 0.141 114.552 114.554 -0.239 0.000 2.896 316 T HA 0.516 4.870 4.350 0.008 0.000 0.297 316 T C -1.694 172.889 174.700 -0.194 0.000 1.108 316 T CA -0.536 61.419 62.100 -0.242 0.000 1.004 316 T CB 2.039 70.367 68.868 -0.901 0.000 1.159 316 T HN 0.340 nan 8.240 nan 0.000 0.499 317 E N 1.606 121.754 120.200 -0.085 0.000 2.392 317 E HA 0.436 4.790 4.350 0.008 0.000 0.279 317 E C -1.224 175.375 176.600 -0.002 0.000 0.964 317 E CA -1.173 55.197 56.400 -0.051 0.000 0.777 317 E CB 1.352 31.045 29.700 -0.011 0.000 1.249 317 E HN 0.507 nan 8.360 nan 0.000 0.449 318 R N 1.830 122.331 120.500 0.000 0.000 2.612 318 R HA 0.188 4.533 4.340 0.008 0.000 0.273 318 R C -0.691 175.634 176.300 0.043 0.000 1.376 318 R CA -0.202 55.917 56.100 0.031 0.000 1.171 318 R CB 0.159 30.471 30.300 0.021 0.000 1.151 318 R HN 0.449 nan 8.270 nan 0.000 0.560 319 Q N 1.166 121.006 119.800 0.066 0.000 2.295 319 Q HA 0.081 4.425 4.340 0.008 0.000 0.268 319 Q C -1.503 174.552 176.000 0.092 0.000 1.010 319 Q CA -0.500 55.343 55.803 0.066 0.000 0.856 319 Q CB 1.811 30.581 28.738 0.054 0.000 1.349 319 Q HN 0.427 nan 8.270 nan 0.000 0.412 320 E N 2.894 123.145 120.200 0.086 0.000 1.861 320 E HA 0.080 4.435 4.350 0.008 0.000 0.263 320 E C -0.530 176.133 176.600 0.105 0.000 1.137 320 E CA 0.071 56.536 56.400 0.109 0.000 0.944 320 E CB 0.331 30.088 29.700 0.095 0.000 1.092 320 E HN 0.601 nan 8.360 nan 0.000 0.420 321 D N 2.699 123.169 120.400 0.116 0.000 2.469 321 D HA 0.129 4.774 4.640 0.008 0.000 0.215 321 D C 1.187 177.554 176.300 0.112 0.000 1.154 321 D CA 0.326 54.382 54.000 0.092 0.000 0.832 321 D CB 0.592 41.431 40.800 0.065 0.000 1.008 321 D HN 0.572 nan 8.370 nan 0.000 0.506 322 G N 0.521 109.429 108.800 0.179 0.000 2.225 322 G HA2 -0.313 3.652 3.960 0.008 0.000 0.254 322 G HA3 -0.313 3.652 3.960 0.008 0.000 0.254 322 G C 0.049 175.103 174.900 0.256 0.000 0.988 322 G CA 0.255 45.495 45.100 0.233 0.000 0.625 322 G HN 0.548 nan 8.290 nan 0.000 0.527 323 E N 0.125 120.419 120.200 0.156 0.000 2.175 323 E HA 0.676 5.030 4.350 0.008 0.000 0.278 323 E C -0.017 176.653 176.600 0.117 0.000 0.969 323 E CA -1.023 55.368 56.400 -0.016 0.000 0.796 323 E CB 0.612 30.250 29.700 -0.104 0.000 1.104 323 E HN 0.608 nan 8.360 nan 0.000 0.395 324 F N 0.934 120.888 119.950 0.007 0.000 2.745 324 F HA 0.690 5.221 4.527 0.007 0.000 0.316 324 F C -1.706 174.102 175.800 0.013 0.000 1.155 324 F CA -1.272 56.813 58.000 0.141 0.000 0.937 324 F CB 0.767 39.956 39.000 0.315 0.000 1.361 324 F HN 0.300 nan 8.300 nan 0.000 0.472 325 W N 2.220 123.862 121.300 0.570 0.000 2.719 325 W HA 0.836 5.501 4.660 0.008 0.000 0.352 325 W C -0.495 176.342 176.519 0.530 0.000 1.085 325 W CA -0.807 56.787 57.345 0.416 0.000 1.187 325 W CB 2.012 31.779 29.460 0.512 0.000 1.417 325 W HN 0.783 nan 8.180 nan 0.000 0.557 326 M N 0.368 120.277 119.600 0.515 0.000 2.534 326 M HA 0.543 5.028 4.480 0.008 0.000 0.280 326 M C -0.516 175.919 176.300 0.225 0.000 1.217 326 M CA -0.885 54.633 55.300 0.364 0.000 0.893 326 M CB 1.781 34.275 32.600 -0.177 0.000 1.730 326 M HN 0.352 nan 8.290 nan 0.000 0.483 327 S N 0.772 116.632 115.700 0.267 0.000 2.573 327 S HA 0.207 4.682 4.470 0.008 0.000 0.277 327 S C 0.472 175.204 174.600 0.219 0.000 1.346 327 S CA -0.410 57.872 58.200 0.135 0.000 1.034 327 S CB 0.557 63.909 63.200 0.253 0.000 0.879 327 S HN 0.697 nan 8.310 nan 0.000 0.528 328 F N 2.353 122.320 119.950 0.029 0.000 2.171 328 F HA -0.059 4.473 4.527 0.008 0.000 0.300 328 F C 2.727 178.645 175.800 0.195 0.000 1.090 328 F CA 1.736 59.808 58.000 0.120 0.000 1.293 328 F CB -0.950 38.047 39.000 -0.005 0.000 1.013 328 F HN 0.740 nan 8.300 nan 0.000 0.486 329 S N -0.189 115.577 115.700 0.111 0.000 2.368 329 S HA -0.200 4.274 4.470 0.008 0.000 0.225 329 S C 1.847 176.484 174.600 0.062 0.000 1.030 329 S CA 1.843 60.064 58.200 0.036 0.000 0.999 329 S CB -0.506 62.749 63.200 0.091 0.000 0.844 329 S HN 0.431 nan 8.310 nan 0.000 0.459 330 D N 0.138 120.637 120.400 0.166 0.000 2.144 330 D HA -0.031 4.614 4.640 0.008 0.000 0.200 330 D C 1.512 177.940 176.300 0.214 0.000 0.978 330 D CA 0.736 54.888 54.000 0.254 0.000 0.833 330 D CB -0.466 40.501 40.800 0.278 0.000 0.961 330 D HN 0.502 nan 8.370 nan 0.000 0.470 331 F N 1.301 121.231 119.950 -0.034 0.000 2.134 331 F HA -0.118 4.413 4.527 0.008 0.000 0.299 331 F C 1.972 177.750 175.800 -0.036 0.000 1.097 331 F CA 1.169 59.144 58.000 -0.041 0.000 1.264 331 F CB -0.327 38.612 39.000 -0.102 0.000 1.001 331 F HN -0.105 nan 8.300 nan 0.000 0.479 332 L N -0.058 120.975 121.223 -0.316 0.000 2.131 332 L HA -0.162 4.183 4.340 0.008 0.000 0.210 332 L C 2.493 179.212 176.870 -0.252 0.000 1.092 332 L CA 1.273 55.883 54.840 -0.383 0.000 0.759 332 L CB -0.571 41.289 42.059 -0.332 0.000 0.903 332 L HN 0.102 nan 8.230 nan 0.000 0.435 333 R N -1.596 118.806 120.500 -0.163 0.000 2.200 333 R HA -0.003 4.342 4.340 0.008 0.000 0.208 333 R C 1.949 178.057 176.300 -0.320 0.000 1.033 333 R CA 0.463 56.444 56.100 -0.198 0.000 1.000 333 R CB -0.005 30.192 30.300 -0.171 0.000 0.906 333 R HN 0.484 nan 8.270 nan 0.000 0.462 334 H N -1.397 117.546 119.070 -0.211 0.000 2.516 334 H HA 0.099 4.660 4.556 0.007 0.000 0.284 334 H C -0.018 175.017 175.328 -0.489 0.000 0.999 334 H CA 0.561 56.430 56.048 -0.299 0.000 1.303 334 H CB 0.426 29.986 29.762 -0.337 0.000 1.452 334 H HN 0.026 nan 8.280 nan 0.000 0.530 335 Y N 0.193 120.300 120.300 -0.323 0.000 2.387 335 Y HA 0.118 4.672 4.550 0.007 0.000 0.330 335 Y C 1.490 177.248 175.900 -0.237 0.000 1.133 335 Y CA -0.371 57.534 58.100 -0.325 0.000 1.152 335 Y CB 1.814 39.934 38.460 -0.566 0.000 1.215 335 Y HN -0.097 nan 8.280 nan 0.000 0.466 336 S N 1.469 117.193 115.700 0.041 0.000 2.387 336 S HA 0.087 4.561 4.470 0.008 0.000 0.221 336 S C 0.111 174.773 174.600 0.104 0.000 1.041 336 S CA 0.367 58.594 58.200 0.044 0.000 0.959 336 S CB 0.078 63.313 63.200 0.058 0.000 0.843 336 S HN 0.647 nan 8.310 nan 0.000 0.488 337 R N 0.052 120.677 120.500 0.209 0.000 2.771 337 R HA 0.754 5.099 4.340 0.008 0.000 0.274 337 R C -1.890 174.639 176.300 0.381 0.000 0.987 337 R CA -0.919 55.370 56.100 0.316 0.000 0.908 337 R CB 1.272 31.805 30.300 0.389 0.000 1.213 337 R HN 0.143 nan 8.270 nan 0.000 0.468 338 L N 0.612 122.078 121.223 0.405 0.000 2.381 338 L HA 0.489 4.834 4.340 0.008 0.000 0.274 338 L C -1.031 175.929 176.870 0.151 0.000 0.988 338 L CA -0.288 54.739 54.840 0.311 0.000 0.824 338 L CB 2.080 44.351 42.059 0.354 0.000 1.263 338 L HN 0.895 nan 8.230 nan 0.000 0.410 339 E N 5.142 125.209 120.200 -0.222 0.000 2.171 339 E HA 0.550 4.904 4.350 0.008 0.000 0.271 339 E C -1.499 174.908 176.600 -0.321 0.000 0.916 339 E CA -0.619 55.325 56.400 -0.760 0.000 0.774 339 E CB 1.425 30.089 29.700 -1.727 0.000 1.128 339 E HN 0.712 nan 8.360 nan 0.000 0.403 340 I N 4.354 124.799 120.570 -0.208 0.000 2.410 340 I HA 0.266 4.440 4.170 0.008 0.000 0.286 340 I C -0.840 175.254 176.117 -0.038 0.000 1.009 340 I CA -0.892 60.402 61.300 -0.010 0.000 1.111 340 I CB 1.653 39.723 38.000 0.116 0.000 1.262 340 I HN 0.554 nan 8.210 nan 0.000 0.443 341 C N 6.446 125.787 119.300 0.068 0.000 2.264 341 C HA 0.425 4.889 4.460 0.008 0.000 0.322 341 C C -0.050 174.946 174.990 0.011 0.000 1.210 341 C CA -0.736 58.315 59.018 0.055 0.000 1.539 341 C CB -0.686 27.166 27.740 0.187 0.000 2.167 341 C HN 0.697 nan 8.230 nan 0.000 0.463 342 N N 5.405 124.088 118.700 -0.028 0.000 2.411 342 N HA 0.231 4.976 4.740 0.008 0.000 0.259 342 N C 0.700 176.139 175.510 -0.118 0.000 1.103 342 N CA -0.448 52.567 53.050 -0.058 0.000 0.954 342 N CB 0.727 39.185 38.487 -0.049 0.000 1.085 342 N HN 0.478 nan 8.380 nan 0.000 0.485 343 L N 0.905 122.043 121.223 -0.142 0.000 2.591 343 L HA 0.091 4.435 4.340 0.008 0.000 0.228 343 L C 0.437 177.152 176.870 -0.259 0.000 1.133 343 L CA 0.850 55.540 54.840 -0.250 0.000 0.880 343 L CB -1.010 40.937 42.059 -0.187 0.000 1.033 343 L HN 0.506 nan 8.230 nan 0.000 0.450 344 T N 1.520 115.979 114.554 -0.160 0.000 3.438 344 T HA 0.276 4.630 4.350 0.008 0.000 0.244 344 T C -1.684 172.963 174.700 -0.089 0.000 1.269 344 T CA -0.810 61.219 62.100 -0.118 0.000 1.371 344 T CB 0.808 69.632 68.868 -0.073 0.000 1.002 344 T HN 0.154 nan 8.240 nan 0.000 0.637 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.066 63.100 -0.058 0.000 0.800 345 P CB 0.000 31.665 31.700 -0.058 0.000 0.726