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 2ccr_1_A DATA FIRST_RESID 11 DATA SEQUENCE GLYVEKVSGL RKDFIKGVDV SSIIALEESG VAFYNESGKK QDIFKTLKEA DATA SEQUENCE GVNYVRVRIW NDPYDANGNG YGGGNNDLEK AIQIGKRATA NGMKLLADFH DATA SEQUENCE YSDFWADPAK QKAPKAWANL NFEDKKTALY QYTKQSLKAM KAAGIDIGMV DATA SEQUENCE QVGNETNGGL AGETDWAKMS QLFNAGSQAV RETDSNILVA LHFTNPETSG DATA SEQUENCE RYAWIAETLH RHHVDYDVFA SSYYPFWHGT LKNLTSVLTS VADTYGKKVM DATA SEQUENCE VAETSYTYTA EDGDGHGNTA PKNGQTLNNP VTVQGQANAV RDVIQAVSDV DATA SEQUENCE GEAGIGVFYW EPAWIPVGPA HRLEKNKALW ETYGSGWATS YAAEYDPEDA DATA SEQUENCE GKWFGGSAVD NQALFDFKGR PLPSLHVFQY VDTGTPF 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 11 G C 0.000 174.944 174.900 0.074 0.000 0.946 11 G CA 0.000 45.130 45.100 0.051 0.000 0.502 12 L N 1.871 123.151 121.223 0.095 0.000 2.490 12 L HA 0.587 4.922 4.340 -0.009 0.000 0.274 12 L C -0.387 176.555 176.870 0.119 0.000 1.201 12 L CA -0.484 54.427 54.840 0.118 0.000 0.869 12 L CB 0.331 42.487 42.059 0.161 0.000 1.123 12 L HN 0.188 nan 8.230 nan 0.000 0.484 13 Y N 4.729 125.022 120.300 -0.012 0.000 2.393 13 Y HA 0.698 5.243 4.550 -0.009 0.000 0.341 13 Y C -1.265 174.614 175.900 -0.035 0.000 0.988 13 Y CA -0.957 57.109 58.100 -0.056 0.000 1.078 13 Y CB 1.660 40.093 38.460 -0.045 0.000 1.203 13 Y HN 0.352 nan 8.280 nan 0.000 0.453 14 V N 6.203 125.559 119.914 -0.929 0.000 2.612 14 V HA 0.222 4.337 4.120 -0.009 0.000 0.301 14 V C -0.747 174.828 176.094 -0.865 0.000 1.059 14 V CA -1.137 60.738 62.300 -0.707 0.000 0.886 14 V CB 1.705 33.397 31.823 -0.219 0.000 1.007 14 V HN 0.802 nan 8.190 nan 0.000 0.426 15 E N 4.448 124.223 120.200 -0.709 0.000 2.259 15 E HA 0.232 4.577 4.350 -0.009 0.000 0.281 15 E C 0.141 176.620 176.600 -0.203 0.000 1.037 15 E CA -0.561 55.620 56.400 -0.364 0.000 0.854 15 E CB 0.846 30.475 29.700 -0.119 0.000 1.051 15 E HN 0.621 nan 8.360 nan 0.000 0.409 16 K N 3.276 123.590 120.400 -0.142 0.000 2.524 16 K HA -0.015 4.300 4.320 -0.009 0.000 0.279 16 K C -0.861 175.685 176.600 -0.089 0.000 0.993 16 K CA -0.239 55.990 56.287 -0.097 0.000 1.030 16 K CB 0.550 33.010 32.500 -0.066 0.000 0.891 16 K HN 0.311 nan 8.250 nan 0.000 0.488 17 V N 4.913 124.768 119.914 -0.098 0.000 2.408 17 V HA 0.021 4.135 4.120 -0.009 0.000 0.267 17 V C 0.135 176.170 176.094 -0.099 0.000 1.047 17 V CA -0.400 61.833 62.300 -0.112 0.000 0.937 17 V CB 0.831 32.556 31.823 -0.164 0.000 0.999 17 V HN 0.914 nan 8.190 nan 0.000 0.472 18 S N 3.741 119.393 115.700 -0.079 0.000 2.528 18 S HA 0.520 4.985 4.470 -0.009 0.000 0.277 18 S C 1.180 175.739 174.600 -0.067 0.000 1.297 18 S CA 0.163 58.326 58.200 -0.061 0.000 1.052 18 S CB 1.062 64.235 63.200 -0.044 0.000 0.917 18 S HN 1.970 nan 8.310 nan 0.000 0.492 19 G N 1.031 109.798 108.800 -0.055 0.000 2.159 19 G HA2 -0.247 3.708 3.960 -0.009 0.000 0.256 19 G HA3 -0.247 3.708 3.960 -0.009 0.000 0.256 19 G C -0.098 174.763 174.900 -0.064 0.000 0.977 19 G CA 0.107 45.179 45.100 -0.046 0.000 0.652 19 G HN 1.056 nan 8.290 nan 0.000 0.531 20 L N 2.558 123.717 121.223 -0.107 0.000 2.534 20 L HA 0.439 4.774 4.340 -0.009 0.000 0.271 20 L C 1.432 178.263 176.870 -0.064 0.000 1.178 20 L CA -0.459 54.281 54.840 -0.167 0.000 0.907 20 L CB 0.200 42.119 42.059 -0.234 0.000 1.164 20 L HN 0.456 nan 8.230 nan 0.000 0.482 21 R N 3.915 124.416 120.500 0.002 0.000 2.641 21 R HA 0.125 4.459 4.340 -0.009 0.000 0.269 21 R C 0.439 176.795 176.300 0.093 0.000 1.074 21 R CA -0.379 55.765 56.100 0.073 0.000 1.133 21 R CB 0.357 30.739 30.300 0.137 0.000 1.029 21 R HN 0.616 nan 8.270 nan 0.000 0.488 22 K N 0.386 120.831 120.400 0.075 0.000 2.283 22 K HA -0.108 4.207 4.320 -0.009 0.000 0.202 22 K C 0.530 177.190 176.600 0.099 0.000 1.048 22 K CA 1.613 57.943 56.287 0.072 0.000 0.948 22 K CB 0.055 32.583 32.500 0.048 0.000 0.742 22 K HN 0.710 nan 8.250 nan 0.000 0.458 23 D N -0.312 120.157 120.400 0.115 0.000 2.368 23 D HA -0.058 4.577 4.640 -0.009 0.000 0.218 23 D C 0.101 176.488 176.300 0.145 0.000 1.112 23 D CA -0.524 53.541 54.000 0.109 0.000 0.834 23 D CB -0.590 40.258 40.800 0.078 0.000 0.953 23 D HN -0.075 nan 8.370 nan 0.000 0.505 24 F N 1.740 121.704 119.950 0.023 0.000 2.629 24 F HA 0.074 4.595 4.527 -0.011 0.000 0.377 24 F C 0.689 176.491 175.800 0.002 0.000 1.101 24 F CA -0.242 57.767 58.000 0.014 0.000 1.301 24 F CB 0.373 39.383 39.000 0.016 0.000 1.062 24 F HN -0.117 nan 8.300 nan 0.000 0.583 25 I N 6.944 127.212 120.570 -0.504 0.000 2.452 25 I HA 0.067 4.231 4.170 -0.009 0.000 0.287 25 I C -0.303 175.563 176.117 -0.418 0.000 1.079 25 I CA -0.012 61.044 61.300 -0.408 0.000 1.387 25 I CB 0.355 38.003 38.000 -0.587 0.000 1.404 25 I HN 0.485 nan 8.210 nan 0.000 0.522 26 K N 5.760 126.034 120.400 -0.209 0.000 2.473 26 K HA 0.501 4.816 4.320 -0.009 0.000 0.246 26 K C -0.022 176.322 176.600 -0.428 0.000 1.011 26 K CA -0.333 55.854 56.287 -0.167 0.000 0.984 26 K CB 1.754 34.256 32.500 0.003 0.000 1.250 26 K HN 0.749 nan 8.250 nan 0.000 0.454 27 G N 0.754 109.182 108.800 -0.619 0.000 2.644 27 G HA2 0.722 4.677 3.960 -0.009 0.000 0.307 27 G HA3 0.722 4.677 3.960 -0.009 0.000 0.307 27 G C -0.899 173.938 174.900 -0.104 0.000 1.250 27 G CA -0.736 44.036 45.100 -0.546 0.000 0.996 27 G HN 0.335 nan 8.290 nan 0.000 0.489 28 V N -2.327 117.674 119.914 0.146 0.000 2.971 28 V HA 0.730 4.844 4.120 -0.009 0.000 0.309 28 V C -1.790 174.465 176.094 0.268 0.000 1.130 28 V CA -1.104 61.337 62.300 0.235 0.000 0.964 28 V CB 2.290 34.145 31.823 0.052 0.000 1.029 28 V HN 0.636 nan 8.190 nan 0.000 0.427 29 D N 2.838 123.375 120.400 0.228 0.000 2.441 29 D HA 0.461 5.095 4.640 -0.009 0.000 0.231 29 D C 0.142 176.393 176.300 -0.081 0.000 1.073 29 D CA -0.122 53.938 54.000 0.101 0.000 0.850 29 D CB 1.897 42.809 40.800 0.187 0.000 1.062 29 D HN 1.033 nan 8.370 nan 0.000 0.524 30 V N 1.703 121.537 119.914 -0.134 0.000 2.843 30 V HA 0.237 4.351 4.120 -0.009 0.000 0.366 30 V C 1.292 177.229 176.094 -0.261 0.000 1.283 30 V CA -0.419 61.727 62.300 -0.257 0.000 1.303 30 V CB 0.047 31.644 31.823 -0.376 0.000 1.418 30 V HN 0.308 nan 8.190 nan 0.000 0.598 31 S N 2.075 117.621 115.700 -0.257 0.000 2.402 31 S HA -0.198 4.266 4.470 -0.009 0.000 0.233 31 S C 2.051 176.442 174.600 -0.347 0.000 1.030 31 S CA 2.127 60.162 58.200 -0.275 0.000 1.003 31 S CB -0.258 62.763 63.200 -0.299 0.000 0.813 31 S HN 1.066 nan 8.310 nan 0.000 0.477 32 S N 0.863 116.249 115.700 -0.524 0.000 2.607 32 S HA 0.104 4.568 4.470 -0.009 0.000 0.224 32 S C 1.545 175.926 174.600 -0.365 0.000 0.969 32 S CA 0.021 57.846 58.200 -0.626 0.000 0.927 32 S CB -0.462 61.885 63.200 -1.422 0.000 0.772 32 S HN 0.331 nan 8.310 nan 0.000 0.533 33 I N 2.133 122.535 120.570 -0.280 0.000 2.248 33 I HA -0.158 4.006 4.170 -0.009 0.000 0.248 33 I C 1.770 177.848 176.117 -0.066 0.000 1.107 33 I CA 1.212 62.404 61.300 -0.180 0.000 1.373 33 I CB -0.340 37.537 38.000 -0.204 0.000 1.055 33 I HN 0.262 nan 8.210 nan 0.000 0.418 34 I N 0.691 121.226 120.570 -0.058 0.000 2.233 34 I HA -0.158 4.006 4.170 -0.009 0.000 0.243 34 I C 2.666 178.784 176.117 0.001 0.000 1.093 34 I CA 1.484 62.774 61.300 -0.017 0.000 1.380 34 I CB -2.109 35.881 38.000 -0.017 0.000 1.067 34 I HN 0.280 nan 8.210 nan 0.000 0.413 35 A N 1.100 123.922 122.820 0.004 0.000 1.933 35 A HA -0.138 4.177 4.320 -0.009 0.000 0.218 35 A C 2.433 180.056 177.584 0.065 0.000 1.175 35 A CA 1.223 53.304 52.037 0.073 0.000 0.628 35 A CB -0.787 18.279 19.000 0.109 0.000 0.814 35 A HN 0.370 nan 8.150 nan 0.000 0.444 36 L N -0.750 120.501 121.223 0.046 0.000 2.017 36 L HA -0.215 4.120 4.340 -0.009 0.000 0.208 36 L C 2.641 179.535 176.870 0.039 0.000 1.073 36 L CA 1.784 56.678 54.840 0.089 0.000 0.745 36 L CB -0.631 41.512 42.059 0.140 0.000 0.894 36 L HN 0.473 nan 8.230 nan 0.000 0.432 37 E N -0.045 120.178 120.200 0.038 0.000 2.118 37 E HA -0.239 4.105 4.350 -0.009 0.000 0.195 37 E C 1.980 178.530 176.600 -0.084 0.000 0.992 37 E CA 1.212 57.617 56.400 0.009 0.000 0.804 37 E CB -0.059 29.659 29.700 0.031 0.000 0.741 37 E HN 0.544 nan 8.360 nan 0.000 0.458 38 E N 0.317 120.440 120.200 -0.128 0.000 2.274 38 E HA -0.055 4.290 4.350 -0.009 0.000 0.194 38 E C 1.644 177.836 176.600 -0.680 0.000 0.996 38 E CA 0.503 56.730 56.400 -0.288 0.000 0.840 38 E CB 0.125 29.719 29.700 -0.177 0.000 0.772 38 E HN 0.028 nan 8.360 nan 0.000 0.491 39 S N -0.606 114.809 115.700 -0.476 0.000 2.603 39 S HA 0.114 4.579 4.470 -0.009 0.000 0.220 39 S C 1.347 175.819 174.600 -0.214 0.000 0.967 39 S CA 0.540 58.474 58.200 -0.443 0.000 0.920 39 S CB 0.659 63.835 63.200 -0.040 0.000 0.773 39 S HN 0.527 nan 8.310 nan 0.000 0.529 40 G N 0.747 109.442 108.800 -0.176 0.000 2.176 40 G HA2 -0.238 3.717 3.960 -0.009 0.000 0.232 40 G HA3 -0.238 3.717 3.960 -0.009 0.000 0.232 40 G C 0.158 175.022 174.900 -0.060 0.000 0.986 40 G CA -0.109 44.935 45.100 -0.094 0.000 0.643 40 G HN 0.386 nan 8.290 nan 0.000 0.522 41 V N 1.298 121.180 119.914 -0.054 0.000 2.655 41 V HA 0.547 4.661 4.120 -0.009 0.000 0.300 41 V C 0.851 176.851 176.094 -0.157 0.000 1.044 41 V CA 0.692 62.934 62.300 -0.097 0.000 1.095 41 V CB 1.238 33.021 31.823 -0.066 0.000 0.952 41 V HN 1.337 nan 8.190 nan 0.000 0.485 42 A N 4.816 127.468 122.820 -0.279 0.000 2.413 42 A HA 0.923 5.237 4.320 -0.009 0.000 0.307 42 A C -1.208 176.027 177.584 -0.582 0.000 1.087 42 A CA -0.495 51.362 52.037 -0.301 0.000 0.750 42 A CB 1.202 20.068 19.000 -0.222 0.000 1.296 42 A HN 0.568 nan 8.150 nan 0.000 0.423 43 F N -0.004 119.779 119.950 -0.278 0.000 2.538 43 F HA 0.752 5.273 4.527 -0.008 0.000 0.325 43 F C -0.405 175.172 175.800 -0.371 0.000 1.066 43 F CA -0.172 57.720 58.000 -0.179 0.000 0.946 43 F CB 1.783 40.635 39.000 -0.246 0.000 1.199 43 F HN 0.560 nan 8.300 nan 0.000 0.473 44 Y N -0.051 120.420 120.300 0.284 0.000 2.773 44 Y HA 0.437 4.982 4.550 -0.009 0.000 0.323 44 Y C -0.102 175.944 175.900 0.243 0.000 1.183 44 Y CA -1.308 56.916 58.100 0.206 0.000 1.144 44 Y CB 1.007 39.547 38.460 0.134 0.000 1.340 44 Y HN 0.561 nan 8.280 nan 0.000 0.531 45 N N -0.748 118.149 118.700 0.328 0.000 2.890 45 N HA 0.181 4.916 4.740 -0.009 0.000 0.317 45 N C 0.314 175.914 175.510 0.149 0.000 1.355 45 N CA -0.497 52.678 53.050 0.209 0.000 0.803 45 N CB 0.839 39.415 38.487 0.149 0.000 1.465 45 N HN 0.580 nan 8.380 nan 0.000 0.591 46 E N 0.644 120.900 120.200 0.094 0.000 2.068 46 E HA -0.180 4.165 4.350 -0.009 0.000 0.207 46 E C 1.698 178.337 176.600 0.065 0.000 1.032 46 E CA 1.940 58.378 56.400 0.064 0.000 0.839 46 E CB -0.798 28.947 29.700 0.075 0.000 0.758 46 E HN 0.668 nan 8.360 nan 0.000 0.457 47 S N -0.845 114.900 115.700 0.075 0.000 2.402 47 S HA -0.079 4.385 4.470 -0.009 0.000 0.233 47 S C 1.522 176.166 174.600 0.073 0.000 1.030 47 S CA 1.332 59.572 58.200 0.067 0.000 1.003 47 S CB -0.154 63.086 63.200 0.068 0.000 0.813 47 S HN 0.604 nan 8.310 nan 0.000 0.477 48 G N 0.809 109.677 108.800 0.114 0.000 2.135 48 G HA2 -0.184 3.771 3.960 -0.009 0.000 0.183 48 G HA3 -0.184 3.771 3.960 -0.009 0.000 0.183 48 G C -0.349 174.697 174.900 0.244 0.000 1.004 48 G CA -0.405 44.766 45.100 0.119 0.000 0.677 48 G HN 0.464 nan 8.290 nan 0.000 0.512 49 K N 0.729 121.285 120.400 0.261 0.000 2.182 49 K HA 0.477 4.791 4.320 -0.009 0.000 0.262 49 K C 0.465 177.196 176.600 0.219 0.000 0.957 49 K CA -0.829 55.604 56.287 0.243 0.000 0.842 49 K CB 1.694 34.271 32.500 0.128 0.000 1.099 49 K HN 0.109 nan 8.250 nan 0.000 0.438 50 K N 2.514 122.964 120.400 0.083 0.000 2.550 50 K HA -0.151 4.163 4.320 -0.009 0.000 0.280 50 K C -0.251 176.294 176.600 -0.092 0.000 0.987 50 K CA 1.038 57.163 56.287 -0.271 0.000 1.048 50 K CB 0.300 32.656 32.500 -0.240 0.000 0.879 50 K HN 0.537 nan 8.250 nan 0.000 0.491 51 Q N 2.156 121.900 119.800 -0.092 0.000 2.426 51 Q HA 0.056 4.391 4.340 -0.009 0.000 0.278 51 Q C -1.671 174.337 176.000 0.014 0.000 1.007 51 Q CA -0.818 54.985 55.803 0.000 0.000 0.850 51 Q CB 1.591 30.363 28.738 0.057 0.000 1.427 51 Q HN 0.526 nan 8.270 nan 0.000 0.391 52 D N 3.178 123.594 120.400 0.026 0.000 2.472 52 D HA -0.050 4.584 4.640 -0.009 0.000 0.248 52 D C 0.949 177.260 176.300 0.019 0.000 1.174 52 D CA 0.415 54.442 54.000 0.044 0.000 0.883 52 D CB 0.715 41.560 40.800 0.076 0.000 1.149 52 D HN 0.750 nan 8.370 nan 0.000 0.488 53 I N 3.760 124.266 120.570 -0.106 0.000 2.248 53 I HA -0.313 3.852 4.170 -0.009 0.000 0.248 53 I C 1.492 177.444 176.117 -0.276 0.000 1.107 53 I CA 1.174 62.281 61.300 -0.322 0.000 1.373 53 I CB -0.011 37.463 38.000 -0.876 0.000 1.055 53 I HN 0.361 nan 8.210 nan 0.000 0.418 54 F N 1.014 120.884 119.950 -0.133 0.000 2.216 54 F HA -0.216 4.306 4.527 -0.009 0.000 0.300 54 F C 2.498 178.264 175.800 -0.056 0.000 1.085 54 F CA 1.583 59.524 58.000 -0.097 0.000 1.326 54 F CB -0.475 38.466 39.000 -0.099 0.000 1.027 54 F HN 0.012 nan 8.300 nan 0.000 0.497 55 K N -0.034 120.437 120.400 0.118 0.000 2.062 55 K HA -0.114 4.201 4.320 -0.009 0.000 0.205 55 K C 1.946 178.578 176.600 0.054 0.000 1.051 55 K CA 1.666 57.997 56.287 0.073 0.000 0.941 55 K CB -0.244 32.292 32.500 0.060 0.000 0.719 55 K HN 0.114 nan 8.250 nan 0.000 0.440 56 T N 2.071 116.661 114.554 0.061 0.000 2.788 56 T HA -0.119 4.226 4.350 -0.009 0.000 0.268 56 T C 1.640 176.378 174.700 0.064 0.000 1.044 56 T CA 0.854 63.008 62.100 0.090 0.000 1.139 56 T CB -0.067 68.914 68.868 0.187 0.000 0.867 56 T HN 0.048 nan 8.240 nan 0.000 0.454 57 L N 1.208 122.445 121.223 0.023 0.000 2.017 57 L HA 0.017 4.351 4.340 -0.009 0.000 0.208 57 L C 2.418 179.267 176.870 -0.035 0.000 1.073 57 L CA 1.661 56.486 54.840 -0.025 0.000 0.745 57 L CB -1.121 40.869 42.059 -0.115 0.000 0.894 57 L HN 0.132 nan 8.230 nan 0.000 0.432 58 K N 0.518 120.913 120.400 -0.009 0.000 2.032 58 K HA -0.194 4.121 4.320 -0.009 0.000 0.209 58 K C 1.969 178.563 176.600 -0.011 0.000 1.048 58 K CA 1.643 57.922 56.287 -0.012 0.000 0.927 58 K CB -0.260 32.245 32.500 0.008 0.000 0.712 58 K HN 0.354 nan 8.250 nan 0.000 0.441 59 E N -0.682 119.521 120.200 0.006 0.000 2.209 59 E HA -0.139 4.206 4.350 -0.009 0.000 0.196 59 E C 1.532 178.131 176.600 -0.002 0.000 0.993 59 E CA 1.011 57.414 56.400 0.005 0.000 0.819 59 E CB -0.139 29.574 29.700 0.021 0.000 0.745 59 E HN 0.458 nan 8.360 nan 0.000 0.477 60 A N -0.162 122.664 122.820 0.011 0.000 2.235 60 A HA 0.224 4.538 4.320 -0.009 0.000 0.208 60 A C 1.751 179.357 177.584 0.036 0.000 1.172 60 A CA 0.914 52.973 52.037 0.036 0.000 0.786 60 A CB -0.180 18.869 19.000 0.082 0.000 0.804 60 A HN 0.353 nan 8.150 nan 0.000 0.479 61 G N -1.859 106.935 108.800 -0.011 0.000 2.176 61 G HA2 -0.201 3.754 3.960 -0.009 0.000 0.232 61 G HA3 -0.201 3.754 3.960 -0.009 0.000 0.232 61 G C 0.248 175.096 174.900 -0.087 0.000 0.986 61 G CA -0.017 45.076 45.100 -0.011 0.000 0.643 61 G HN 0.741 nan 8.290 nan 0.000 0.522 62 V N 1.779 121.569 119.914 -0.206 0.000 2.763 62 V HA 0.344 4.459 4.120 -0.009 0.000 0.306 62 V C 1.119 177.112 176.094 -0.168 0.000 1.059 62 V CA 1.172 63.260 62.300 -0.353 0.000 1.138 62 V CB 1.235 32.826 31.823 -0.387 0.000 0.940 62 V HN 0.734 nan 8.190 nan 0.000 0.489 63 N N 1.584 120.202 118.700 -0.136 0.000 2.184 63 N HA 0.182 4.917 4.740 -0.009 0.000 0.234 63 N C -0.867 174.615 175.510 -0.046 0.000 1.282 63 N CA -0.287 52.721 53.050 -0.070 0.000 0.877 63 N CB 0.354 38.824 38.487 -0.029 0.000 1.184 63 N HN 0.538 nan 8.380 nan 0.000 0.510 64 Y N -0.472 119.739 120.300 -0.147 0.000 2.519 64 Y HA 0.573 5.118 4.550 -0.009 0.000 0.336 64 Y C -1.401 174.532 175.900 0.055 0.000 1.089 64 Y CA -0.989 57.076 58.100 -0.058 0.000 1.025 64 Y CB 2.211 40.559 38.460 -0.187 0.000 1.318 64 Y HN -0.166 nan 8.280 nan 0.000 0.452 65 V N 4.823 124.979 119.914 0.402 0.000 2.588 65 V HA 0.586 4.700 4.120 -0.009 0.000 0.304 65 V C -0.696 175.610 176.094 0.354 0.000 1.042 65 V CA -0.969 61.529 62.300 0.330 0.000 0.877 65 V CB 1.976 33.937 31.823 0.229 0.000 0.996 65 V HN 0.678 nan 8.190 nan 0.000 0.425 66 R N 2.735 123.389 120.500 0.257 0.000 2.514 66 R HA 0.840 5.174 4.340 -0.009 0.000 0.301 66 R C -1.778 174.511 176.300 -0.020 0.000 0.962 66 R CA -0.418 55.691 56.100 0.016 0.000 0.882 66 R CB 2.012 32.176 30.300 -0.226 0.000 1.143 66 R HN 0.539 nan 8.270 nan 0.000 0.452 67 V N 5.510 125.360 119.914 -0.107 0.000 2.686 67 V HA 0.470 4.584 4.120 -0.009 0.000 0.306 67 V C -0.878 175.050 176.094 -0.277 0.000 1.065 67 V CA -0.921 61.278 62.300 -0.169 0.000 0.894 67 V CB 1.798 33.519 31.823 -0.170 0.000 1.004 67 V HN 0.908 nan 8.190 nan 0.000 0.424 68 R N 6.427 126.721 120.500 -0.343 0.000 2.441 68 R HA 0.719 5.053 4.340 -0.009 0.000 0.284 68 R C -1.020 174.835 176.300 -0.742 0.000 1.070 68 R CA -0.515 55.252 56.100 -0.556 0.000 1.047 68 R CB 1.037 30.887 30.300 -0.751 0.000 1.016 68 R HN 0.631 nan 8.270 nan 0.000 0.477 69 I N 2.154 122.279 120.570 -0.743 0.000 2.468 69 I HA 0.331 4.496 4.170 -0.009 0.000 0.285 69 I C -0.723 175.192 176.117 -0.337 0.000 1.039 69 I CA -0.771 60.213 61.300 -0.526 0.000 1.074 69 I CB 1.420 39.142 38.000 -0.464 0.000 1.228 69 I HN 0.452 nan 8.210 nan 0.000 0.436 70 W N 4.960 126.169 121.300 -0.151 0.000 2.551 70 W HA 0.405 5.060 4.660 -0.009 0.000 0.330 70 W C 1.075 177.558 176.519 -0.061 0.000 1.063 70 W CA -0.772 56.505 57.345 -0.115 0.000 1.222 70 W CB 0.862 30.224 29.460 -0.163 0.000 1.349 70 W HN 0.576 nan 8.180 nan 0.000 0.536 71 N N 1.047 119.791 118.700 0.073 0.000 2.013 71 N HA -0.202 4.533 4.740 -0.009 0.000 0.195 71 N C -0.276 175.192 175.510 -0.071 0.000 1.051 71 N CA 1.646 54.593 53.050 -0.172 0.000 0.851 71 N CB 0.079 38.229 38.487 -0.561 0.000 1.044 71 N HN 0.329 nan 8.380 nan 0.000 0.422 72 D N -0.302 120.025 120.400 -0.122 0.000 2.429 72 D HA 0.165 4.799 4.640 -0.009 0.000 0.255 72 D C -2.574 173.558 176.300 -0.280 0.000 1.257 72 D CA -1.653 52.291 54.000 -0.093 0.000 0.890 72 D CB 1.101 41.815 40.800 -0.143 0.000 1.267 72 D HN 0.035 nan 8.370 nan 0.000 0.521 73 P HA 0.130 nan 4.420 nan 0.000 0.237 73 P C -1.121 175.191 177.300 -1.646 0.000 1.723 73 P CA 0.013 62.576 63.100 -0.895 0.000 0.882 73 P CB -0.627 30.818 31.700 -0.425 0.000 1.810 74 Y N -0.460 119.051 120.300 -1.316 0.000 2.588 74 Y HA 0.312 4.857 4.550 -0.009 0.000 0.343 74 Y C 0.625 176.015 175.900 -0.849 0.000 1.065 74 Y CA -1.192 56.302 58.100 -1.010 0.000 1.038 74 Y CB 0.850 39.009 38.460 -0.501 0.000 1.297 74 Y HN -0.097 nan 8.280 nan 0.000 0.467 75 D N 0.140 120.386 120.400 -0.257 0.000 2.433 75 D HA 0.393 5.028 4.640 -0.009 0.000 0.255 75 D C 1.145 177.399 176.300 -0.076 0.000 1.226 75 D CA -0.104 53.873 54.000 -0.038 0.000 1.015 75 D CB 0.609 41.450 40.800 0.068 0.000 1.091 75 D HN 0.636 nan 8.370 nan 0.000 0.527 76 A N 0.132 122.929 122.820 -0.038 0.000 1.986 76 A HA -0.274 4.041 4.320 -0.009 0.000 0.220 76 A C 1.658 179.193 177.584 -0.082 0.000 1.171 76 A CA 1.884 53.889 52.037 -0.053 0.000 0.640 76 A CB -1.149 17.836 19.000 -0.026 0.000 0.811 76 A HN 0.693 nan 8.150 nan 0.000 0.451 77 N N -1.704 116.939 118.700 -0.095 0.000 2.412 77 N HA 0.326 5.060 4.740 -0.009 0.000 0.184 77 N C 0.947 176.364 175.510 -0.155 0.000 1.101 77 N CA 0.773 53.753 53.050 -0.117 0.000 0.881 77 N CB 0.341 38.758 38.487 -0.116 0.000 0.969 77 N HN 0.620 nan 8.380 nan 0.000 0.459 78 G N 0.068 108.768 108.800 -0.166 0.000 2.148 78 G HA2 -0.223 3.732 3.960 -0.009 0.000 0.203 78 G HA3 -0.223 3.732 3.960 -0.009 0.000 0.203 78 G C -0.658 174.175 174.900 -0.112 0.000 0.993 78 G CA -0.673 44.313 45.100 -0.189 0.000 0.661 78 G HN 0.215 nan 8.290 nan 0.000 0.518 79 N N 1.565 120.126 118.700 -0.232 0.000 2.411 79 N HA 0.445 5.180 4.740 -0.009 0.000 0.259 79 N C 0.972 176.351 175.510 -0.219 0.000 1.103 79 N CA 0.719 53.512 53.050 -0.429 0.000 0.954 79 N CB 1.264 39.038 38.487 -1.188 0.000 1.085 79 N HN 0.497 nan 8.380 nan 0.000 0.485 80 G N 1.276 110.012 108.800 -0.107 0.000 2.484 80 G HA2 -0.072 3.883 3.960 -0.009 0.000 0.235 80 G HA3 -0.072 3.883 3.960 -0.009 0.000 0.235 80 G C 0.380 175.174 174.900 -0.177 0.000 1.282 80 G CA -0.117 44.788 45.100 -0.324 0.000 0.857 80 G HN 0.537 nan 8.290 nan 0.000 0.571 81 Y N 1.435 121.421 120.300 -0.523 0.000 2.561 81 Y HA 0.201 4.746 4.550 -0.009 0.000 0.291 81 Y C 2.041 177.703 175.900 -0.395 0.000 1.141 81 Y CA 0.201 57.886 58.100 -0.692 0.000 1.303 81 Y CB -0.603 36.960 38.460 -1.496 0.000 1.015 81 Y HN 1.039 nan 8.280 nan 0.000 0.547 82 G N -0.754 108.065 108.800 0.032 0.000 2.508 82 G HA2 0.050 4.005 3.960 -0.009 0.000 0.220 82 G HA3 0.050 4.005 3.960 -0.009 0.000 0.220 82 G C 0.797 175.992 174.900 0.491 0.000 1.287 82 G CA -0.069 45.176 45.100 0.241 0.000 0.916 82 G HN 0.953 nan 8.290 nan 0.000 0.574 83 G N -0.963 108.227 108.800 0.650 0.000 2.233 83 G HA2 0.328 4.283 3.960 -0.009 0.000 0.270 83 G HA3 0.328 4.283 3.960 -0.009 0.000 0.270 83 G C 1.878 177.112 174.900 0.555 0.000 1.011 83 G CA 1.256 46.929 45.100 0.955 0.000 0.762 83 G HN 3.064 nan 8.290 nan 0.000 0.511 84 G N -0.697 108.303 108.800 0.333 0.000 2.195 84 G HA2 -0.142 3.813 3.960 -0.009 0.000 0.224 84 G HA3 -0.142 3.813 3.960 -0.009 0.000 0.224 84 G C 0.527 175.483 174.900 0.092 0.000 0.990 84 G CA 0.354 45.498 45.100 0.072 0.000 0.639 84 G HN 1.732 nan 8.290 nan 0.000 0.514 85 N N 0.048 118.869 118.700 0.202 0.000 2.716 85 N HA -0.177 4.558 4.740 -0.009 0.000 0.250 85 N C -0.138 175.398 175.510 0.044 0.000 1.033 85 N CA 1.464 54.531 53.050 0.027 0.000 0.727 85 N CB -1.737 36.702 38.487 -0.079 0.000 0.950 85 N HN 0.852 nan 8.380 nan 0.000 0.541 86 N N 1.656 120.384 118.700 0.047 0.000 2.400 86 N HA 0.107 4.841 4.740 -0.009 0.000 0.267 86 N C -0.069 175.386 175.510 -0.093 0.000 1.208 86 N CA -0.075 52.862 53.050 -0.188 0.000 0.951 86 N CB 0.541 38.661 38.487 -0.611 0.000 1.227 86 N HN 0.331 nan 8.380 nan 0.000 0.488 87 D N 0.554 120.950 120.400 -0.006 0.000 2.621 87 D HA 0.139 4.774 4.640 -0.009 0.000 0.255 87 D C 0.866 177.175 176.300 0.014 0.000 1.122 87 D CA -0.809 53.232 54.000 0.069 0.000 1.096 87 D CB 0.230 41.141 40.800 0.185 0.000 1.282 87 D HN 0.094 nan 8.370 nan 0.000 0.619 88 L N -0.001 121.268 121.223 0.076 0.000 2.042 88 L HA -0.120 4.214 4.340 -0.009 0.000 0.210 88 L C 2.031 178.896 176.870 -0.009 0.000 1.076 88 L CA 2.337 57.198 54.840 0.035 0.000 0.749 88 L CB -1.103 41.013 42.059 0.096 0.000 0.893 88 L HN 0.682 nan 8.230 nan 0.000 0.432 89 E N 0.258 120.464 120.200 0.011 0.000 2.058 89 E HA -0.276 4.069 4.350 -0.009 0.000 0.194 89 E C 2.065 178.648 176.600 -0.030 0.000 0.997 89 E CA 2.119 58.514 56.400 -0.008 0.000 0.801 89 E CB -0.415 29.288 29.700 0.004 0.000 0.746 89 E HN 0.558 nan 8.360 nan 0.000 0.450 90 K N -0.114 120.269 120.400 -0.029 0.000 2.217 90 K HA 0.086 4.401 4.320 -0.009 0.000 0.202 90 K C 2.164 178.709 176.600 -0.092 0.000 1.051 90 K CA 0.800 57.054 56.287 -0.054 0.000 0.952 90 K CB -0.121 32.349 32.500 -0.050 0.000 0.736 90 K HN 0.260 nan 8.250 nan 0.000 0.453 91 A N 1.548 124.301 122.820 -0.111 0.000 1.933 91 A HA -0.133 4.182 4.320 -0.009 0.000 0.218 91 A C 2.062 179.572 177.584 -0.123 0.000 1.175 91 A CA 1.189 53.139 52.037 -0.144 0.000 0.628 91 A CB -0.477 18.412 19.000 -0.186 0.000 0.814 91 A HN 0.155 nan 8.150 nan 0.000 0.444 92 I N -0.811 119.700 120.570 -0.098 0.000 2.252 92 I HA -0.275 3.890 4.170 -0.009 0.000 0.245 92 I C 2.802 178.850 176.117 -0.116 0.000 1.102 92 I CA 1.242 62.485 61.300 -0.095 0.000 1.385 92 I CB -0.450 37.509 38.000 -0.069 0.000 1.064 92 I HN 0.445 nan 8.210 nan 0.000 0.414 93 Q N 0.653 120.388 119.800 -0.109 0.000 2.061 93 Q HA -0.216 4.119 4.340 -0.009 0.000 0.204 93 Q C 2.390 178.267 176.000 -0.205 0.000 0.984 93 Q CA 1.713 57.439 55.803 -0.130 0.000 0.846 93 Q CB -0.108 28.574 28.738 -0.093 0.000 0.902 93 Q HN 0.541 nan 8.270 nan 0.000 0.421 94 I N -0.009 120.451 120.570 -0.183 0.000 2.252 94 I HA -0.193 3.972 4.170 -0.009 0.000 0.245 94 I C 2.358 178.288 176.117 -0.311 0.000 1.102 94 I CA 1.084 62.240 61.300 -0.240 0.000 1.385 94 I CB -0.643 37.323 38.000 -0.056 0.000 1.064 94 I HN 0.286 nan 8.210 nan 0.000 0.414 95 G N 0.908 109.589 108.800 -0.198 0.000 2.446 95 G HA2 -0.247 3.708 3.960 -0.009 0.000 0.217 95 G HA3 -0.247 3.708 3.960 -0.009 0.000 0.217 95 G C 1.734 176.508 174.900 -0.210 0.000 1.168 95 G CA 0.638 45.635 45.100 -0.171 0.000 0.771 95 G HN 0.304 nan 8.290 nan 0.000 0.551 96 K N 0.047 120.319 120.400 -0.214 0.000 2.032 96 K HA -0.075 4.239 4.320 -0.009 0.000 0.209 96 K C 2.743 179.180 176.600 -0.272 0.000 1.048 96 K CA 1.176 57.342 56.287 -0.202 0.000 0.927 96 K CB -0.163 32.236 32.500 -0.168 0.000 0.712 96 K HN 0.190 nan 8.250 nan 0.000 0.441 97 R N 0.110 120.346 120.500 -0.441 0.000 2.148 97 R HA -0.026 4.309 4.340 -0.009 0.000 0.223 97 R C 2.304 178.250 176.300 -0.589 0.000 1.088 97 R CA 0.934 56.666 56.100 -0.612 0.000 0.985 97 R CB -0.179 29.485 30.300 -1.061 0.000 0.880 97 R HN 0.177 nan 8.270 nan 0.000 0.451 98 A N 0.437 122.945 122.820 -0.520 0.000 1.854 98 A HA -0.112 4.202 4.320 -0.009 0.000 0.214 98 A C 2.132 179.637 177.584 -0.132 0.000 1.192 98 A CA 1.702 53.623 52.037 -0.193 0.000 0.611 98 A CB -0.773 18.176 19.000 -0.085 0.000 0.832 98 A HN 0.200 nan 8.150 nan 0.000 0.442 99 T N 0.516 114.979 114.554 -0.151 0.000 2.708 99 T HA -0.037 4.308 4.350 -0.009 0.000 0.266 99 T C 2.164 176.801 174.700 -0.104 0.000 1.037 99 T CA 1.574 63.602 62.100 -0.118 0.000 1.146 99 T CB -0.500 68.302 68.868 -0.110 0.000 0.865 99 T HN 0.589 nan 8.240 nan 0.000 0.435 100 A N 1.888 124.634 122.820 -0.123 0.000 2.076 100 A HA -0.096 4.218 4.320 -0.009 0.000 0.220 100 A C 1.792 179.335 177.584 -0.068 0.000 1.160 100 A CA 1.165 53.143 52.037 -0.097 0.000 0.653 100 A CB -0.310 18.620 19.000 -0.116 0.000 0.801 100 A HN 0.441 nan 8.150 nan 0.000 0.455 101 N N -0.668 117.996 118.700 -0.061 0.000 2.389 101 N HA 0.225 4.960 4.740 -0.009 0.000 0.260 101 N C 0.685 176.180 175.510 -0.026 0.000 1.191 101 N CA 0.659 53.698 53.050 -0.019 0.000 0.885 101 N CB 0.473 38.983 38.487 0.038 0.000 1.162 101 N HN 0.509 nan 8.380 nan 0.000 0.512 102 G N 1.714 110.484 108.800 -0.049 0.000 2.323 102 G HA2 -0.286 3.669 3.960 -0.009 0.000 0.292 102 G HA3 -0.286 3.669 3.960 -0.009 0.000 0.292 102 G C -0.046 174.806 174.900 -0.080 0.000 1.040 102 G CA 0.388 45.452 45.100 -0.060 0.000 0.942 102 G HN 0.284 nan 8.290 nan 0.000 0.506 103 M N -0.215 119.328 119.600 -0.095 0.000 2.326 103 M HA 0.384 4.858 4.480 -0.009 0.000 0.306 103 M C 0.268 176.434 176.300 -0.224 0.000 1.054 103 M CA -0.998 54.220 55.300 -0.136 0.000 0.922 103 M CB 1.970 34.538 32.600 -0.053 0.000 1.632 103 M HN -0.092 nan 8.290 nan 0.000 0.436 104 K N 1.766 121.893 120.400 -0.456 0.000 2.276 104 K HA 0.417 4.732 4.320 -0.009 0.000 0.259 104 K C -0.823 175.528 176.600 -0.415 0.000 1.001 104 K CA -0.422 55.505 56.287 -0.601 0.000 0.927 104 K CB 0.940 32.707 32.500 -1.222 0.000 0.969 104 K HN 0.510 nan 8.250 nan 0.000 0.490 105 L N 1.713 122.837 121.223 -0.165 0.000 2.331 105 L HA 0.407 4.742 4.340 -0.009 0.000 0.275 105 L C -0.944 176.054 176.870 0.213 0.000 1.022 105 L CA -0.428 54.438 54.840 0.044 0.000 0.812 105 L CB 1.229 43.278 42.059 -0.018 0.000 1.257 105 L HN 0.458 nan 8.230 nan 0.000 0.435 106 L N 4.992 126.346 121.223 0.218 0.000 2.318 106 L HA 0.645 4.980 4.340 -0.009 0.000 0.277 106 L C -0.529 176.293 176.870 -0.080 0.000 1.008 106 L CA -0.599 54.296 54.840 0.092 0.000 0.846 106 L CB 1.269 43.275 42.059 -0.089 0.000 1.220 106 L HN 0.860 nan 8.230 nan 0.000 0.423 107 A N 3.311 126.064 122.820 -0.112 0.000 2.354 107 A HA 0.269 4.583 4.320 -0.009 0.000 0.281 107 A C -0.421 176.949 177.584 -0.355 0.000 1.174 107 A CA -0.379 51.477 52.037 -0.303 0.000 0.828 107 A CB 0.247 19.046 19.000 -0.335 0.000 1.099 107 A HN 0.685 nan 8.150 nan 0.000 0.516 108 D N 3.032 123.185 120.400 -0.412 0.000 2.473 108 D HA 0.398 5.033 4.640 -0.009 0.000 0.226 108 D C -1.233 174.872 176.300 -0.325 0.000 1.089 108 D CA -0.324 53.522 54.000 -0.256 0.000 0.883 108 D CB -0.056 40.669 40.800 -0.124 0.000 1.029 108 D HN 0.235 nan 8.370 nan 0.000 0.517 109 F N 2.658 122.518 119.950 -0.150 0.000 2.444 109 F HA 0.210 4.732 4.527 -0.010 0.000 0.360 109 F C 1.928 177.582 175.800 -0.243 0.000 1.106 109 F CA -0.265 57.524 58.000 -0.352 0.000 1.170 109 F CB 0.904 39.402 39.000 -0.837 0.000 1.113 109 F HN 0.487 nan 8.300 nan 0.000 0.521 110 H N 2.823 121.860 119.070 -0.057 0.000 2.512 110 H HA -0.060 4.490 4.556 -0.009 0.000 0.279 110 H C -0.032 175.452 175.328 0.260 0.000 0.999 110 H CA 0.243 56.375 56.048 0.141 0.000 1.283 110 H CB 0.133 30.081 29.762 0.310 0.000 1.421 110 H HN 0.577 nan 8.280 nan 0.000 0.554 111 Y N 0.859 121.417 120.300 0.431 0.000 3.125 111 Y HA -0.245 4.299 4.550 -0.009 0.000 0.200 111 Y C 0.245 176.220 175.900 0.125 0.000 1.373 111 Y CA 0.705 58.953 58.100 0.248 0.000 1.180 111 Y CB -1.920 36.732 38.460 0.319 0.000 1.381 111 Y HN 0.106 nan 8.280 nan 0.000 0.501 112 S N -1.415 114.431 115.700 0.244 0.000 2.615 112 S HA 0.502 4.966 4.470 -0.009 0.000 0.268 112 S C 0.122 174.798 174.600 0.127 0.000 1.146 112 S CA -0.537 57.793 58.200 0.218 0.000 0.818 112 S CB 1.314 64.737 63.200 0.371 0.000 1.111 112 S HN 0.073 nan 8.310 nan 0.000 0.465 113 D N 0.356 120.742 120.400 -0.024 0.000 2.349 113 D HA 0.350 4.984 4.640 -0.009 0.000 0.215 113 D C -0.265 175.738 176.300 -0.494 0.000 1.016 113 D CA 0.799 54.586 54.000 -0.355 0.000 0.870 113 D CB 0.106 40.440 40.800 -0.776 0.000 0.917 113 D HN 0.257 nan 8.370 nan 0.000 0.524 114 F N -1.202 118.327 119.950 -0.703 0.000 2.985 114 F HA 0.280 4.802 4.527 -0.008 0.000 0.322 114 F C -1.291 174.183 175.800 -0.543 0.000 1.187 114 F CA -2.070 55.155 58.000 -1.292 0.000 0.910 114 F CB 0.155 38.809 39.000 -0.576 0.000 1.411 114 F HN -0.222 nan 8.300 nan 0.000 0.492 115 W N 2.456 123.428 121.300 -0.547 0.000 2.601 115 W HA 0.303 4.957 4.660 -0.009 0.000 0.333 115 W C -0.000 176.736 176.519 0.361 0.000 1.080 115 W CA 0.635 58.116 57.345 0.228 0.000 1.212 115 W CB -0.498 28.966 29.460 0.005 0.000 1.127 115 W HN 0.556 nan 8.180 nan 0.000 0.558 116 A N 4.093 127.330 122.820 0.695 0.000 2.291 116 A HA 0.648 4.963 4.320 -0.009 0.000 0.311 116 A C -0.619 177.024 177.584 0.099 0.000 1.224 116 A CA -0.565 51.633 52.037 0.270 0.000 0.821 116 A CB 0.618 19.669 19.000 0.086 0.000 1.172 116 A HN 0.593 nan 8.150 nan 0.000 0.494 117 D N 1.787 122.239 120.400 0.086 0.000 2.895 117 D HA 0.500 5.134 4.640 -0.009 0.000 0.320 117 D C -2.623 173.681 176.300 0.006 0.000 1.249 117 D CA -1.183 52.823 54.000 0.010 0.000 0.997 117 D CB 0.057 40.856 40.800 -0.001 0.000 1.430 117 D HN 0.053 nan 8.370 nan 0.000 0.558 118 P HA -0.025 nan 4.420 nan 0.000 0.217 118 P C 0.901 178.211 177.300 0.017 0.000 1.148 118 P CA 2.615 65.727 63.100 0.020 0.000 0.828 118 P CB 0.042 31.753 31.700 0.018 0.000 0.783 119 A N -1.831 120.989 122.820 0.000 0.000 2.169 119 A HA 0.086 4.401 4.320 -0.009 0.000 0.210 119 A C 0.795 178.396 177.584 0.029 0.000 1.168 119 A CA 0.637 52.676 52.037 0.004 0.000 0.813 119 A CB -0.131 18.857 19.000 -0.020 0.000 0.861 119 A HN 0.113 nan 8.150 nan 0.000 0.481 120 K N 0.902 121.335 120.400 0.055 0.000 2.502 120 K HA 0.447 4.762 4.320 -0.009 0.000 0.254 120 K C -1.256 175.410 176.600 0.111 0.000 0.947 120 K CA -0.361 55.981 56.287 0.091 0.000 0.834 120 K CB 1.416 34.005 32.500 0.150 0.000 1.112 120 K HN 0.011 nan 8.250 nan 0.000 0.427 121 Q N 2.515 122.369 119.800 0.090 0.000 2.903 121 Q HA 0.109 4.444 4.340 -0.009 0.000 0.342 121 Q C -1.076 174.985 176.000 0.101 0.000 0.808 121 Q CA -0.458 55.408 55.803 0.105 0.000 1.004 121 Q CB 1.242 30.013 28.738 0.056 0.000 1.470 121 Q HN 0.390 nan 8.270 nan 0.000 0.387 122 K N 0.821 121.288 120.400 0.112 0.000 2.298 122 K HA 0.473 4.788 4.320 -0.009 0.000 0.280 122 K C -0.148 176.543 176.600 0.152 0.000 1.032 122 K CA 0.002 56.319 56.287 0.049 0.000 0.958 122 K CB 0.806 33.209 32.500 -0.162 0.000 0.978 122 K HN 0.306 nan 8.250 nan 0.000 0.472 123 A N 5.812 128.707 122.820 0.126 0.000 2.483 123 A HA 0.280 4.595 4.320 -0.009 0.000 0.238 123 A C -2.214 175.471 177.584 0.169 0.000 1.070 123 A CA -1.060 51.086 52.037 0.181 0.000 0.770 123 A CB -0.376 18.749 19.000 0.208 0.000 1.008 123 A HN 0.673 nan 8.150 nan 0.000 0.497 124 P HA 0.098 nan 4.420 nan 0.000 0.269 124 P C 0.448 177.728 177.300 -0.034 0.000 1.215 124 P CA -0.170 62.809 63.100 -0.201 0.000 0.780 124 P CB 0.534 31.703 31.700 -0.885 0.000 0.898 125 K N 2.019 122.447 120.400 0.045 0.000 2.074 125 K HA -0.219 4.095 4.320 -0.009 0.000 0.209 125 K C 1.870 178.503 176.600 0.055 0.000 1.048 125 K CA 2.051 58.399 56.287 0.101 0.000 0.926 125 K CB -0.627 31.918 32.500 0.075 0.000 0.713 125 K HN 0.469 nan 8.250 nan 0.000 0.444 126 A N 0.403 123.206 122.820 -0.029 0.000 2.019 126 A HA -0.142 4.173 4.320 -0.009 0.000 0.219 126 A C 1.076 178.851 177.584 0.318 0.000 1.164 126 A CA 1.027 53.115 52.037 0.086 0.000 0.644 126 A CB -0.463 18.566 19.000 0.049 0.000 0.805 126 A HN 0.402 nan 8.150 nan 0.000 0.449 127 W N -0.999 120.315 121.300 0.024 0.000 3.278 127 W HA 0.520 5.174 4.660 -0.009 0.000 0.308 127 W C 2.098 178.637 176.519 0.033 0.000 1.253 127 W CA -0.875 56.481 57.345 0.018 0.000 1.759 127 W CB -1.234 28.232 29.460 0.010 0.000 1.093 127 W HN 0.400 nan 8.180 nan 0.000 0.648 128 A N 2.383 125.342 122.820 0.232 0.000 1.909 128 A HA -0.264 4.051 4.320 -0.009 0.000 0.221 128 A C 1.388 179.047 177.584 0.125 0.000 1.223 128 A CA 2.280 54.409 52.037 0.153 0.000 0.658 128 A CB -1.081 17.988 19.000 0.115 0.000 0.831 128 A HN 0.456 nan 8.150 nan 0.000 0.462 129 N N -0.828 117.939 118.700 0.112 0.000 2.660 129 N HA 0.419 5.153 4.740 -0.009 0.000 0.316 129 N C -1.030 174.521 175.510 0.068 0.000 1.774 129 N CA -0.199 52.899 53.050 0.080 0.000 0.946 129 N CB 0.456 38.979 38.487 0.059 0.000 1.322 129 N HN 0.368 nan 8.380 nan 0.000 0.492 130 L N 1.436 122.703 121.223 0.072 0.000 2.325 130 L HA 0.316 4.651 4.340 -0.009 0.000 0.278 130 L C 0.484 177.366 176.870 0.020 0.000 1.023 130 L CA -1.115 53.739 54.840 0.023 0.000 0.811 130 L CB 1.256 43.299 42.059 -0.027 0.000 1.249 130 L HN 0.336 nan 8.230 nan 0.000 0.431 131 N N 1.122 119.826 118.700 0.007 0.000 2.326 131 N HA -0.096 4.639 4.740 -0.009 0.000 0.239 131 N C 0.721 176.253 175.510 0.037 0.000 1.301 131 N CA -0.157 52.917 53.050 0.039 0.000 0.909 131 N CB 0.526 39.032 38.487 0.032 0.000 1.156 131 N HN 0.547 nan 8.380 nan 0.000 0.462 132 F N 0.660 120.579 119.950 -0.052 0.000 2.065 132 F HA -0.197 4.324 4.527 -0.009 0.000 0.298 132 F C 2.048 177.788 175.800 -0.099 0.000 1.112 132 F CA 1.821 59.777 58.000 -0.073 0.000 1.212 132 F CB -0.175 38.789 39.000 -0.060 0.000 0.975 132 F HN 0.479 nan 8.300 nan 0.000 0.476 133 E N 0.429 120.560 120.200 -0.115 0.000 2.070 133 E HA -0.240 4.105 4.350 -0.009 0.000 0.197 133 E C 1.960 178.388 176.600 -0.287 0.000 1.004 133 E CA 1.779 58.054 56.400 -0.209 0.000 0.805 133 E CB -0.774 28.888 29.700 -0.063 0.000 0.744 133 E HN 0.518 nan 8.360 nan 0.000 0.451 134 D N 0.321 120.592 120.400 -0.216 0.000 2.178 134 D HA -0.119 4.516 4.640 -0.009 0.000 0.202 134 D C 1.876 177.952 176.300 -0.373 0.000 0.974 134 D CA 0.731 54.593 54.000 -0.229 0.000 0.841 134 D CB -0.137 40.576 40.800 -0.145 0.000 0.953 134 D HN 0.184 nan 8.370 nan 0.000 0.478 135 K N 1.310 121.444 120.400 -0.442 0.000 2.057 135 K HA -0.145 4.169 4.320 -0.009 0.000 0.206 135 K C 2.005 178.133 176.600 -0.787 0.000 1.050 135 K CA 0.893 56.788 56.287 -0.653 0.000 0.935 135 K CB 0.121 32.367 32.500 -0.424 0.000 0.715 135 K HN -0.086 nan 8.250 nan 0.000 0.439 136 K N 0.300 120.263 120.400 -0.728 0.000 2.009 136 K HA -0.169 4.146 4.320 -0.009 0.000 0.210 136 K C 2.136 178.489 176.600 -0.411 0.000 1.049 136 K CA 2.094 58.000 56.287 -0.634 0.000 0.929 136 K CB -0.398 31.681 32.500 -0.702 0.000 0.714 136 K HN 0.299 nan 8.250 nan 0.000 0.440 137 T N -1.014 113.340 114.554 -0.334 0.000 2.915 137 T HA -0.015 4.330 4.350 -0.009 0.000 0.269 137 T C 1.850 176.464 174.700 -0.142 0.000 1.071 137 T CA 1.202 63.208 62.100 -0.157 0.000 1.132 137 T CB -0.150 68.642 68.868 -0.126 0.000 0.878 137 T HN 0.305 nan 8.240 nan 0.000 0.479 138 A N 1.188 123.784 122.820 -0.373 0.000 1.898 138 A HA 0.206 4.521 4.320 -0.009 0.000 0.216 138 A C 2.381 179.751 177.584 -0.358 0.000 1.181 138 A CA 1.368 53.156 52.037 -0.415 0.000 0.620 138 A CB -0.925 17.580 19.000 -0.824 0.000 0.819 138 A HN 0.596 nan 8.150 nan 0.000 0.442 139 L N -1.583 119.256 121.223 -0.640 0.000 2.017 139 L HA -0.184 4.151 4.340 -0.009 0.000 0.208 139 L C 2.519 179.370 176.870 -0.031 0.000 1.073 139 L CA 2.295 56.969 54.840 -0.276 0.000 0.745 139 L CB -0.454 41.327 42.059 -0.465 0.000 0.894 139 L HN 0.578 nan 8.230 nan 0.000 0.432 140 Y N 0.428 120.623 120.300 -0.175 0.000 2.128 140 Y HA -0.355 4.190 4.550 -0.009 0.000 0.284 140 Y C 2.646 178.522 175.900 -0.040 0.000 1.154 140 Y CA 2.209 60.249 58.100 -0.100 0.000 1.149 140 Y CB -0.481 37.910 38.460 -0.114 0.000 0.976 140 Y HN 0.300 nan 8.280 nan 0.000 0.505 141 Q N -0.397 119.268 119.800 -0.225 0.000 2.050 141 Q HA -0.244 4.091 4.340 -0.009 0.000 0.202 141 Q C 2.184 178.107 176.000 -0.128 0.000 0.980 141 Q CA 2.265 57.920 55.803 -0.248 0.000 0.840 141 Q CB -1.152 27.579 28.738 -0.012 0.000 0.898 141 Q HN 0.711 nan 8.270 nan 0.000 0.424 142 Y N 0.459 120.724 120.300 -0.057 0.000 2.128 142 Y HA -0.250 4.294 4.550 -0.009 0.000 0.284 142 Y C 2.068 177.910 175.900 -0.098 0.000 1.154 142 Y CA 2.321 60.446 58.100 0.041 0.000 1.149 142 Y CB -0.714 37.921 38.460 0.292 0.000 0.976 142 Y HN 0.172 nan 8.280 nan 0.000 0.505 143 T N 0.158 114.510 114.554 -0.337 0.000 2.708 143 T HA -0.199 4.146 4.350 -0.009 0.000 0.266 143 T C 1.797 176.246 174.700 -0.419 0.000 1.037 143 T CA 1.773 63.510 62.100 -0.605 0.000 1.146 143 T CB -0.302 68.339 68.868 -0.377 0.000 0.865 143 T HN 0.108 nan 8.240 nan 0.000 0.435 144 K N 1.471 121.624 120.400 -0.412 0.000 2.009 144 K HA -0.109 4.206 4.320 -0.009 0.000 0.210 144 K C 2.424 178.895 176.600 -0.214 0.000 1.049 144 K CA 1.560 57.640 56.287 -0.344 0.000 0.929 144 K CB -0.347 31.825 32.500 -0.546 0.000 0.714 144 K HN 0.429 nan 8.250 nan 0.000 0.440 145 Q N -0.431 119.251 119.800 -0.198 0.000 2.119 145 Q HA -0.084 4.251 4.340 -0.009 0.000 0.201 145 Q C 2.229 178.164 176.000 -0.109 0.000 0.972 145 Q CA 1.605 57.341 55.803 -0.112 0.000 0.847 145 Q CB -0.074 28.632 28.738 -0.052 0.000 0.903 145 Q HN 0.241 nan 8.270 nan 0.000 0.433 146 S N 1.064 116.649 115.700 -0.192 0.000 2.348 146 S HA -0.123 4.342 4.470 -0.009 0.000 0.221 146 S C 1.884 176.470 174.600 -0.023 0.000 1.033 146 S CA 0.893 59.020 58.200 -0.122 0.000 1.010 146 S CB -0.191 62.901 63.200 -0.181 0.000 0.891 146 S HN 0.150 nan 8.310 nan 0.000 0.442 147 L N 1.863 123.076 121.223 -0.016 0.000 2.042 147 L HA -0.045 4.289 4.340 -0.009 0.000 0.210 147 L C 2.292 179.155 176.870 -0.012 0.000 1.076 147 L CA 1.701 56.552 54.840 0.018 0.000 0.749 147 L CB -0.908 41.160 42.059 0.015 0.000 0.893 147 L HN 0.257 nan 8.230 nan 0.000 0.432 148 K N -0.832 119.548 120.400 -0.034 0.000 2.097 148 K HA -0.140 4.175 4.320 -0.009 0.000 0.206 148 K C 2.028 178.613 176.600 -0.025 0.000 1.049 148 K CA 1.213 57.483 56.287 -0.028 0.000 0.933 148 K CB -0.026 32.453 32.500 -0.035 0.000 0.717 148 K HN 0.281 nan 8.250 nan 0.000 0.442 149 A N 0.843 123.647 122.820 -0.027 0.000 1.972 149 A HA -0.141 4.173 4.320 -0.009 0.000 0.219 149 A C 2.047 179.614 177.584 -0.028 0.000 1.169 149 A CA 1.452 53.474 52.037 -0.025 0.000 0.635 149 A CB -0.375 18.613 19.000 -0.021 0.000 0.810 149 A HN 0.320 nan 8.150 nan 0.000 0.446 150 M N -0.946 118.637 119.600 -0.027 0.000 2.156 150 M HA -0.091 4.383 4.480 -0.009 0.000 0.264 150 M C 2.077 178.357 176.300 -0.033 0.000 1.067 150 M CA 1.125 56.404 55.300 -0.035 0.000 1.131 150 M CB -0.213 32.368 32.600 -0.032 0.000 1.368 150 M HN 0.161 nan 8.290 nan 0.000 0.416 151 K N 0.613 120.999 120.400 -0.024 0.000 2.032 151 K HA -0.083 4.231 4.320 -0.009 0.000 0.209 151 K C 2.053 178.637 176.600 -0.026 0.000 1.048 151 K CA 1.707 57.981 56.287 -0.022 0.000 0.927 151 K CB -0.678 31.814 32.500 -0.014 0.000 0.712 151 K HN 0.323 nan 8.250 nan 0.000 0.441 152 A N 1.288 124.093 122.820 -0.025 0.000 1.978 152 A HA -0.106 4.208 4.320 -0.009 0.000 0.220 152 A C 2.197 179.762 177.584 -0.031 0.000 1.170 152 A CA 1.970 53.991 52.037 -0.025 0.000 0.636 152 A CB -0.459 18.527 19.000 -0.023 0.000 0.810 152 A HN 0.316 nan 8.150 nan 0.000 0.448 153 A N -1.706 121.091 122.820 -0.038 0.000 2.235 153 A HA 0.399 4.714 4.320 -0.009 0.000 0.208 153 A C 1.782 179.335 177.584 -0.052 0.000 1.172 153 A CA 1.174 53.183 52.037 -0.047 0.000 0.786 153 A CB -1.088 17.879 19.000 -0.055 0.000 0.804 153 A HN 1.913 nan 8.150 nan 0.000 0.479 154 G N -0.685 108.088 108.800 -0.045 0.000 2.143 154 G HA2 -0.239 3.716 3.960 -0.009 0.000 0.248 154 G HA3 -0.239 3.716 3.960 -0.009 0.000 0.248 154 G C 0.113 174.979 174.900 -0.057 0.000 0.991 154 G CA 0.281 45.353 45.100 -0.047 0.000 0.689 154 G HN 0.514 nan 8.290 nan 0.000 0.522 155 I N 0.906 121.441 120.570 -0.060 0.000 2.556 155 I HA 0.172 4.337 4.170 -0.009 0.000 0.284 155 I C 0.408 176.489 176.117 -0.060 0.000 1.114 155 I CA -0.273 60.985 61.300 -0.070 0.000 1.418 155 I CB 0.820 38.776 38.000 -0.074 0.000 1.394 155 I HN 0.079 nan 8.210 nan 0.000 0.552 156 D N 8.053 128.409 120.400 -0.073 0.000 2.422 156 D HA 0.277 4.911 4.640 -0.009 0.000 0.227 156 D C -0.323 175.934 176.300 -0.072 0.000 1.190 156 D CA -0.190 53.767 54.000 -0.072 0.000 0.905 156 D CB 0.217 40.962 40.800 -0.092 0.000 1.034 156 D HN 0.247 nan 8.370 nan 0.000 0.507 157 I N 3.101 123.650 120.570 -0.036 0.000 2.325 157 I HA 0.310 4.475 4.170 -0.009 0.000 0.291 157 I C 1.573 177.705 176.117 0.026 0.000 1.019 157 I CA -0.453 60.846 61.300 -0.003 0.000 1.302 157 I CB 1.855 39.867 38.000 0.019 0.000 1.401 157 I HN 0.522 nan 8.210 nan 0.000 0.485 158 G N 6.318 115.157 108.800 0.065 0.000 2.833 158 G HA2 0.291 4.246 3.960 -0.009 0.000 0.210 158 G HA3 0.291 4.246 3.960 -0.009 0.000 0.210 158 G C 0.221 175.267 174.900 0.244 0.000 1.139 158 G CA 0.069 45.261 45.100 0.153 0.000 0.771 158 G HN 0.511 nan 8.290 nan 0.000 0.535 159 M N 0.117 119.856 119.600 0.233 0.000 2.562 159 M HA 0.514 4.989 4.480 -0.009 0.000 0.281 159 M C -2.281 174.085 176.300 0.110 0.000 1.195 159 M CA -0.499 54.900 55.300 0.165 0.000 0.888 159 M CB 2.470 35.159 32.600 0.148 0.000 1.731 159 M HN -0.195 nan 8.290 nan 0.000 0.493 160 V N 2.447 122.422 119.914 0.101 0.000 2.638 160 V HA 0.416 4.530 4.120 -0.009 0.000 0.306 160 V C -1.005 175.155 176.094 0.111 0.000 1.052 160 V CA -0.584 61.789 62.300 0.121 0.000 0.885 160 V CB 2.051 34.001 31.823 0.211 0.000 0.999 160 V HN 0.839 nan 8.190 nan 0.000 0.424 161 Q N 2.551 122.403 119.800 0.087 0.000 2.368 161 Q HA 0.483 4.818 4.340 -0.009 0.000 0.256 161 Q C -0.997 175.133 176.000 0.217 0.000 0.980 161 Q CA -0.413 55.433 55.803 0.071 0.000 0.887 161 Q CB 1.776 30.496 28.738 -0.030 0.000 1.221 161 Q HN 0.649 nan 8.270 nan 0.000 0.458 162 V N 4.366 124.435 119.914 0.258 0.000 2.223 162 V HA 0.489 4.604 4.120 -0.009 0.000 0.249 162 V C 0.479 176.878 176.094 0.509 0.000 1.233 162 V CA 0.535 63.127 62.300 0.486 0.000 1.131 162 V CB -0.357 31.730 31.823 0.440 0.000 1.298 162 V HN 0.963 nan 8.190 nan 0.000 0.498 163 G N 3.906 112.982 108.800 0.460 0.000 2.570 163 G HA2 -0.106 3.849 3.960 -0.009 0.000 0.686 163 G HA3 -0.106 3.849 3.960 -0.009 0.000 0.686 163 G C -0.916 174.049 174.900 0.110 0.000 1.257 163 G CA -0.512 44.802 45.100 0.356 0.000 0.846 163 G HN 0.802 nan 8.290 nan 0.000 0.627 164 N N 0.384 119.070 118.700 -0.023 0.000 2.504 164 N HA 0.501 5.235 4.740 -0.009 0.000 0.280 164 N C 0.214 175.539 175.510 -0.308 0.000 1.052 164 N CA -0.007 52.957 53.050 -0.143 0.000 0.887 164 N CB 0.850 39.077 38.487 -0.435 0.000 1.323 164 N HN 0.827 nan 8.380 nan 0.000 0.509 165 E N 1.086 120.901 120.200 -0.642 0.000 2.252 165 E HA -0.182 4.162 4.350 -0.009 0.000 0.218 165 E C -0.713 175.774 176.600 -0.188 0.000 1.253 165 E CA 0.930 56.999 56.400 -0.550 0.000 0.705 165 E CB -1.701 27.759 29.700 -0.400 0.000 1.172 165 E HN 0.740 nan 8.360 nan 0.000 0.369 166 T N -2.108 112.351 114.554 -0.158 0.000 4.099 166 T HA 0.179 4.524 4.350 -0.009 0.000 0.223 166 T C 0.793 175.698 174.700 0.341 0.000 0.968 166 T CA -0.419 61.724 62.100 0.072 0.000 0.966 166 T CB 0.040 69.009 68.868 0.168 0.000 1.328 166 T HN 0.065 nan 8.240 nan 0.000 0.783 167 N N 1.751 120.646 118.700 0.324 0.000 2.309 167 N HA 0.099 4.833 4.740 -0.009 0.000 0.182 167 N C 1.627 177.386 175.510 0.414 0.000 1.018 167 N CA 1.120 54.445 53.050 0.458 0.000 0.876 167 N CB -0.030 38.640 38.487 0.305 0.000 0.972 167 N HN 0.745 nan 8.380 nan 0.000 0.434 168 G N -2.068 106.847 108.800 0.191 0.000 4.596 168 G HA2 0.526 4.480 3.960 -0.009 0.000 0.276 168 G HA3 0.526 4.480 3.960 -0.009 0.000 0.276 168 G C 0.066 174.923 174.900 -0.072 0.000 1.013 168 G CA 0.207 45.372 45.100 0.109 0.000 0.778 168 G HN 0.469 nan 8.290 nan 0.000 0.389 169 G N -0.550 108.162 108.800 -0.147 0.000 2.338 169 G HA2 0.570 4.524 3.960 -0.009 0.000 0.295 169 G HA3 0.570 4.524 3.960 -0.009 0.000 0.295 169 G C -2.599 172.211 174.900 -0.150 0.000 1.461 169 G CA -0.593 44.398 45.100 -0.181 0.000 0.817 169 G HN 1.005 nan 8.290 nan 0.000 0.556 170 L N -0.274 120.866 121.223 -0.139 0.000 2.676 170 L HA 0.709 5.044 4.340 -0.009 0.000 0.262 170 L C 0.579 177.457 176.870 0.014 0.000 0.932 170 L CA 1.051 55.846 54.840 -0.076 0.000 0.932 170 L CB 1.337 43.238 42.059 -0.263 0.000 1.355 170 L HN 2.812 nan 8.230 nan 0.000 0.421 171 A N 3.683 126.585 122.820 0.137 0.000 2.745 171 A HA 0.237 4.552 4.320 -0.009 0.000 0.296 171 A C 1.742 179.433 177.584 0.177 0.000 1.500 171 A CA 1.754 53.926 52.037 0.225 0.000 0.766 171 A CB -2.184 17.016 19.000 0.334 0.000 1.030 171 A HN 2.749 nan 8.150 nan 0.000 0.489 172 G N -2.365 106.500 108.800 0.109 0.000 2.199 172 G HA2 -0.173 3.782 3.960 -0.009 0.000 0.254 172 G HA3 -0.173 3.782 3.960 -0.009 0.000 0.254 172 G C -0.035 174.890 174.900 0.042 0.000 0.982 172 G CA 1.076 46.222 45.100 0.077 0.000 0.632 172 G HN 1.283 nan 8.290 nan 0.000 0.529 173 E N 0.153 120.365 120.200 0.020 0.000 2.242 173 E HA 0.676 5.021 4.350 -0.009 0.000 0.275 173 E C 1.308 177.842 176.600 -0.110 0.000 1.002 173 E CA 0.336 56.715 56.400 -0.035 0.000 0.841 173 E CB 1.287 30.976 29.700 -0.019 0.000 1.109 173 E HN 0.402 nan 8.360 nan 0.000 0.394 174 T N -1.312 113.170 114.554 -0.121 0.000 3.016 174 T HA 0.143 4.488 4.350 -0.009 0.000 0.271 174 T C 0.146 174.755 174.700 -0.151 0.000 0.968 174 T CA -0.402 61.615 62.100 -0.138 0.000 0.891 174 T CB 0.037 68.872 68.868 -0.055 0.000 1.149 174 T HN 0.285 nan 8.240 nan 0.000 0.524 175 D N 0.208 120.523 120.400 -0.142 0.000 2.317 175 D HA 0.227 4.862 4.640 -0.009 0.000 0.252 175 D C 0.273 176.499 176.300 -0.122 0.000 1.174 175 D CA -0.652 53.304 54.000 -0.073 0.000 0.866 175 D CB 0.561 41.301 40.800 -0.100 0.000 1.127 175 D HN 0.255 nan 8.370 nan 0.000 0.467 176 W N 3.178 124.462 121.300 -0.028 0.000 2.392 176 W HA -0.088 4.567 4.660 -0.008 0.000 0.279 176 W C 2.276 178.609 176.519 -0.310 0.000 1.225 176 W CA 0.973 58.273 57.345 -0.075 0.000 1.233 176 W CB -0.178 29.313 29.460 0.052 0.000 1.122 176 W HN 0.651 nan 8.180 nan 0.000 0.561 177 A N 0.059 122.810 122.820 -0.115 0.000 1.930 177 A HA -0.163 4.152 4.320 -0.009 0.000 0.217 177 A C 1.940 179.423 177.584 -0.169 0.000 1.175 177 A CA 1.487 53.373 52.037 -0.251 0.000 0.627 177 A CB -0.422 18.574 19.000 -0.006 0.000 0.815 177 A HN 0.270 nan 8.150 nan 0.000 0.443 178 K N -1.018 119.250 120.400 -0.221 0.000 2.076 178 K HA 0.063 4.377 4.320 -0.009 0.000 0.204 178 K C 2.046 178.592 176.600 -0.090 0.000 1.051 178 K CA 1.272 57.394 56.287 -0.276 0.000 0.949 178 K CB -0.239 31.867 32.500 -0.656 0.000 0.726 178 K HN 0.463 nan 8.250 nan 0.000 0.443 179 M N 0.613 120.061 119.600 -0.254 0.000 2.108 179 M HA -0.182 4.293 4.480 -0.009 0.000 0.261 179 M C 2.233 178.257 176.300 -0.460 0.000 1.066 179 M CA 1.510 56.519 55.300 -0.485 0.000 1.107 179 M CB -0.248 31.921 32.600 -0.718 0.000 1.356 179 M HN 0.001 nan 8.290 nan 0.000 0.406 180 S N 0.113 115.761 115.700 -0.087 0.000 2.370 180 S HA -0.197 4.268 4.470 -0.009 0.000 0.226 180 S C 1.850 176.547 174.600 0.161 0.000 1.033 180 S CA 1.271 59.595 58.200 0.207 0.000 1.011 180 S CB -0.369 62.917 63.200 0.143 0.000 0.852 180 S HN 0.519 nan 8.310 nan 0.000 0.457 181 Q N 0.350 120.212 119.800 0.103 0.000 2.170 181 Q HA -0.011 4.323 4.340 -0.009 0.000 0.203 181 Q C 2.138 178.166 176.000 0.047 0.000 0.976 181 Q CA 0.946 56.828 55.803 0.132 0.000 0.858 181 Q CB -0.314 28.567 28.738 0.239 0.000 0.907 181 Q HN 0.496 nan 8.270 nan 0.000 0.433 182 L N -0.736 120.462 121.223 -0.042 0.000 2.072 182 L HA -0.138 4.197 4.340 -0.009 0.000 0.205 182 L C 2.058 178.871 176.870 -0.095 0.000 1.079 182 L CA 0.733 55.468 54.840 -0.176 0.000 0.752 182 L CB -0.354 41.529 42.059 -0.292 0.000 0.906 182 L HN 0.170 nan 8.230 nan 0.000 0.436 183 F N 0.596 120.548 119.950 0.003 0.000 2.095 183 F HA -0.221 4.302 4.527 -0.007 0.000 0.298 183 F C 2.514 178.350 175.800 0.060 0.000 1.104 183 F CA 1.159 59.179 58.000 0.035 0.000 1.232 183 F CB -0.916 38.114 39.000 0.050 0.000 0.987 183 F HN 0.150 nan 8.300 nan 0.000 0.475 184 N N 0.060 118.915 118.700 0.258 0.000 2.244 184 N HA -0.090 4.645 4.740 -0.009 0.000 0.183 184 N C 2.018 177.600 175.510 0.120 0.000 1.016 184 N CA 1.170 54.329 53.050 0.182 0.000 0.866 184 N CB -0.518 38.063 38.487 0.157 0.000 0.980 184 N HN 0.258 nan 8.380 nan 0.000 0.430 185 A N 0.602 123.461 122.820 0.065 0.000 1.902 185 A HA 0.001 4.315 4.320 -0.009 0.000 0.217 185 A C 2.359 180.027 177.584 0.139 0.000 1.181 185 A CA 1.890 53.955 52.037 0.046 0.000 0.623 185 A CB -1.105 17.861 19.000 -0.057 0.000 0.818 185 A HN 0.343 nan 8.150 nan 0.000 0.443 186 G N -0.984 107.870 108.800 0.091 0.000 2.404 186 G HA2 -0.183 3.772 3.960 -0.009 0.000 0.215 186 G HA3 -0.183 3.772 3.960 -0.009 0.000 0.215 186 G C 1.935 176.942 174.900 0.180 0.000 1.174 186 G CA 1.453 46.632 45.100 0.132 0.000 0.780 186 G HN 0.556 nan 8.290 nan 0.000 0.537 187 S N 0.090 115.908 115.700 0.196 0.000 2.365 187 S HA -0.258 4.207 4.470 -0.009 0.000 0.225 187 S C 2.409 177.110 174.600 0.167 0.000 1.039 187 S CA 2.274 60.585 58.200 0.186 0.000 1.033 187 S CB -0.402 62.915 63.200 0.195 0.000 0.887 187 S HN 0.420 nan 8.310 nan 0.000 0.447 188 Q N 1.412 121.315 119.800 0.172 0.000 2.062 188 Q HA -0.093 4.242 4.340 -0.009 0.000 0.209 188 Q C 2.095 178.243 176.000 0.247 0.000 0.996 188 Q CA 2.555 58.462 55.803 0.174 0.000 0.859 188 Q CB -1.134 27.678 28.738 0.122 0.000 0.920 188 Q HN 0.587 nan 8.270 nan 0.000 0.415 189 A N -0.555 122.447 122.820 0.303 0.000 1.883 189 A HA -0.162 4.152 4.320 -0.009 0.000 0.217 189 A C 2.328 179.962 177.584 0.083 0.000 1.186 189 A CA 1.912 54.035 52.037 0.143 0.000 0.624 189 A CB -0.976 17.962 19.000 -0.105 0.000 0.822 189 A HN 0.301 nan 8.150 nan 0.000 0.444 190 V N -0.371 119.602 119.914 0.099 0.000 2.295 190 V HA -0.259 3.856 4.120 -0.009 0.000 0.246 190 V C 2.647 178.796 176.094 0.092 0.000 1.049 190 V CA 2.367 64.725 62.300 0.096 0.000 1.024 190 V CB -0.847 31.052 31.823 0.125 0.000 0.648 190 V HN 0.484 nan 8.190 nan 0.000 0.447 191 R N 0.237 120.799 120.500 0.105 0.000 2.091 191 R HA -0.153 4.182 4.340 -0.009 0.000 0.238 191 R C 2.249 178.597 176.300 0.079 0.000 1.136 191 R CA 1.652 57.806 56.100 0.090 0.000 0.959 191 R CB -0.420 29.936 30.300 0.093 0.000 0.856 191 R HN 0.643 nan 8.270 nan 0.000 0.437 192 E N -1.426 118.830 120.200 0.093 0.000 2.152 192 E HA -0.095 4.250 4.350 -0.009 0.000 0.192 192 E C 1.629 178.264 176.600 0.058 0.000 0.983 192 E CA 1.455 57.905 56.400 0.083 0.000 0.818 192 E CB 0.122 29.896 29.700 0.124 0.000 0.758 192 E HN 0.332 nan 8.360 nan 0.000 0.467 193 T N 0.153 114.738 114.554 0.051 0.000 2.732 193 T HA -0.090 4.254 4.350 -0.009 0.000 0.261 193 T C 0.575 175.296 174.700 0.034 0.000 1.040 193 T CA 1.153 63.273 62.100 0.033 0.000 1.145 193 T CB 0.085 68.969 68.868 0.028 0.000 0.866 193 T HN 0.034 nan 8.240 nan 0.000 0.427 194 D N -0.808 119.619 120.400 0.044 0.000 2.804 194 D HA 0.287 4.922 4.640 -0.009 0.000 0.209 194 D C 0.234 176.563 176.300 0.048 0.000 1.314 194 D CA -0.262 53.763 54.000 0.040 0.000 0.894 194 D CB 1.584 42.406 40.800 0.036 0.000 1.615 194 D HN -0.151 nan 8.370 nan 0.000 0.571 195 S N 2.105 117.831 115.700 0.043 0.000 2.442 195 S HA -0.083 4.381 4.470 -0.009 0.000 0.236 195 S C 1.360 175.988 174.600 0.047 0.000 1.007 195 S CA 0.644 58.871 58.200 0.046 0.000 0.965 195 S CB -0.007 63.216 63.200 0.038 0.000 0.773 195 S HN 0.480 nan 8.310 nan 0.000 0.504 196 N N 0.890 119.616 118.700 0.044 0.000 2.467 196 N HA 0.149 4.883 4.740 -0.009 0.000 0.184 196 N C 0.161 175.707 175.510 0.060 0.000 1.106 196 N CA 0.253 53.331 53.050 0.047 0.000 0.892 196 N CB 0.075 38.584 38.487 0.037 0.000 0.969 196 N HN 0.420 nan 8.380 nan 0.000 0.454 197 I N 2.001 122.611 120.570 0.066 0.000 2.471 197 I HA 0.044 4.209 4.170 -0.009 0.000 0.286 197 I C 0.367 176.538 176.117 0.091 0.000 1.079 197 I CA -0.283 61.068 61.300 0.084 0.000 1.398 197 I CB 0.651 38.702 38.000 0.085 0.000 1.403 197 I HN -0.208 nan 8.210 nan 0.000 0.530 198 L N 7.037 128.320 121.223 0.101 0.000 2.380 198 L HA 0.243 4.578 4.340 -0.009 0.000 0.273 198 L C -0.185 176.748 176.870 0.104 0.000 1.138 198 L CA -0.452 54.444 54.840 0.093 0.000 0.832 198 L CB 1.011 43.122 42.059 0.087 0.000 1.124 198 L HN 0.320 nan 8.230 nan 0.000 0.454 199 V N 3.358 123.340 119.914 0.115 0.000 2.364 199 V HA 0.568 4.683 4.120 -0.009 0.000 0.272 199 V C 0.391 176.581 176.094 0.159 0.000 1.036 199 V CA -0.376 62.011 62.300 0.145 0.000 0.880 199 V CB 1.180 33.108 31.823 0.175 0.000 0.991 199 V HN 0.868 nan 8.190 nan 0.000 0.460 200 A N 6.328 129.218 122.820 0.117 0.000 2.340 200 A HA 0.924 5.239 4.320 -0.009 0.000 0.331 200 A C -0.913 176.665 177.584 -0.011 0.000 1.140 200 A CA -0.635 51.450 52.037 0.080 0.000 0.801 200 A CB 1.141 20.141 19.000 0.000 0.000 1.234 200 A HN 0.764 nan 8.150 nan 0.000 0.469 201 L N 1.912 123.058 121.223 -0.128 0.000 2.346 201 L HA 0.450 4.785 4.340 -0.009 0.000 0.276 201 L C -0.242 176.266 176.870 -0.604 0.000 1.006 201 L CA -0.448 54.112 54.840 -0.466 0.000 0.817 201 L CB 1.945 43.570 42.059 -0.723 0.000 1.272 201 L HN 0.919 nan 8.230 nan 0.000 0.421 202 H N 3.054 121.575 119.070 -0.915 0.000 2.539 202 H HA 0.555 5.106 4.556 -0.009 0.000 0.332 202 H C -1.581 173.083 175.328 -1.107 0.000 1.031 202 H CA -0.585 54.995 56.048 -0.779 0.000 1.206 202 H CB 1.244 30.774 29.762 -0.387 0.000 1.446 202 H HN 0.359 nan 8.280 nan 0.000 0.496 203 F N 1.589 121.400 119.950 -0.231 0.000 2.631 203 F HA 0.454 4.975 4.527 -0.010 0.000 0.328 203 F C 0.515 176.291 175.800 -0.041 0.000 1.067 203 F CA -0.621 57.232 58.000 -0.245 0.000 0.969 203 F CB 2.266 41.038 39.000 -0.381 0.000 1.332 203 F HN 0.405 nan 8.300 nan 0.000 0.490 204 T N -0.951 113.780 114.554 0.295 0.000 2.778 204 T HA 0.412 4.757 4.350 -0.009 0.000 0.293 204 T C -1.381 173.472 174.700 0.256 0.000 1.144 204 T CA -0.774 61.473 62.100 0.245 0.000 1.010 204 T CB 0.906 69.825 68.868 0.085 0.000 1.325 204 T HN 0.659 nan 8.240 nan 0.000 0.515 205 N N 1.203 119.831 118.700 -0.119 0.000 2.726 205 N HA -0.106 4.629 4.740 -0.009 0.000 0.253 205 N C -2.297 173.149 175.510 -0.107 0.000 1.059 205 N CA 0.637 53.648 53.050 -0.066 0.000 0.701 205 N CB -0.261 38.291 38.487 0.107 0.000 0.899 205 N HN 0.436 nan 8.380 nan 0.000 0.548 206 P HA -0.199 nan 4.420 nan 0.000 0.226 206 P C 1.034 178.148 177.300 -0.311 0.000 1.153 206 P CA 1.225 63.916 63.100 -0.682 0.000 0.777 206 P CB 0.233 31.722 31.700 -0.351 0.000 0.794 207 E N 0.235 120.397 120.200 -0.063 0.000 2.347 207 E HA -0.042 4.302 4.350 -0.009 0.000 0.196 207 E C 0.042 176.640 176.600 -0.004 0.000 1.008 207 E CA 0.569 56.980 56.400 0.018 0.000 0.852 207 E CB -1.514 28.259 29.700 0.122 0.000 0.783 207 E HN 0.061 nan 8.360 nan 0.000 0.505 208 T N 2.189 116.728 114.554 -0.024 0.000 2.817 208 T HA 0.044 4.389 4.350 -0.009 0.000 0.295 208 T C 0.029 174.717 174.700 -0.019 0.000 0.958 208 T CA 0.102 62.200 62.100 -0.004 0.000 1.157 208 T CB 0.782 69.659 68.868 0.016 0.000 0.898 208 T HN 0.142 nan 8.240 nan 0.000 0.536 209 S N 3.069 118.767 115.700 -0.005 0.000 2.629 209 S HA 0.294 4.759 4.470 -0.009 0.000 0.302 209 S C 1.682 176.288 174.600 0.010 0.000 1.244 209 S CA 0.655 58.854 58.200 -0.001 0.000 1.098 209 S CB -0.811 62.391 63.200 0.003 0.000 0.858 209 S HN 1.179 nan 8.310 nan 0.000 0.502 210 G N 4.884 113.700 108.800 0.025 0.000 2.212 210 G HA2 -0.395 3.560 3.960 -0.009 0.000 0.266 210 G HA3 -0.395 3.560 3.960 -0.009 0.000 0.266 210 G C 0.950 175.924 174.900 0.123 0.000 0.978 210 G CA 0.869 46.009 45.100 0.066 0.000 0.632 210 G HN 0.807 nan 8.290 nan 0.000 0.537 211 R N -0.670 119.892 120.500 0.103 0.000 2.103 211 R HA -0.144 4.191 4.340 -0.009 0.000 0.234 211 R C 2.191 178.707 176.300 0.360 0.000 1.132 211 R CA 2.258 58.474 56.100 0.193 0.000 0.925 211 R CB -0.519 29.883 30.300 0.170 0.000 0.842 211 R HN 0.389 nan 8.270 nan 0.000 0.430 212 Y N 0.407 120.776 120.300 0.115 0.000 2.274 212 Y HA -0.061 4.483 4.550 -0.010 0.000 0.290 212 Y C 2.422 178.310 175.900 -0.021 0.000 1.145 212 Y CA 0.611 58.769 58.100 0.097 0.000 1.203 212 Y CB -0.921 37.587 38.460 0.081 0.000 0.984 212 Y HN 0.349 nan 8.280 nan 0.000 0.533 213 A N -1.159 121.770 122.820 0.182 0.000 1.898 213 A HA -0.208 4.106 4.320 -0.009 0.000 0.216 213 A C 2.174 179.808 177.584 0.083 0.000 1.181 213 A CA 1.243 53.344 52.037 0.108 0.000 0.620 213 A CB -1.305 17.758 19.000 0.105 0.000 0.819 213 A HN 0.608 nan 8.150 nan 0.000 0.442 214 W N 0.703 121.976 121.300 -0.046 0.000 2.379 214 W HA -0.137 4.519 4.660 -0.007 0.000 0.307 214 W C 1.800 178.179 176.519 -0.234 0.000 1.200 214 W CA 1.939 59.212 57.345 -0.119 0.000 1.297 214 W CB -0.201 29.182 29.460 -0.129 0.000 1.140 214 W HN 0.285 nan 8.180 nan 0.000 0.507 215 I N 0.687 121.244 120.570 -0.021 0.000 2.163 215 I HA -0.345 3.820 4.170 -0.009 0.000 0.243 215 I C 2.616 178.476 176.117 -0.429 0.000 1.085 215 I CA 1.598 62.676 61.300 -0.369 0.000 1.347 215 I CB -1.195 36.589 38.000 -0.361 0.000 1.044 215 I HN 0.098 nan 8.210 nan 0.000 0.408 216 A N 0.495 123.143 122.820 -0.286 0.000 1.908 216 A HA -0.284 4.030 4.320 -0.009 0.000 0.218 216 A C 2.214 179.365 177.584 -0.722 0.000 1.181 216 A CA 2.188 53.961 52.037 -0.442 0.000 0.627 216 A CB -0.601 18.091 19.000 -0.514 0.000 0.818 216 A HN 0.442 nan 8.150 nan 0.000 0.445 217 E N -0.180 119.708 120.200 -0.521 0.000 2.077 217 E HA -0.123 4.222 4.350 -0.009 0.000 0.193 217 E C 1.963 178.347 176.600 -0.360 0.000 0.989 217 E CA 2.102 58.314 56.400 -0.314 0.000 0.800 217 E CB -0.708 28.890 29.700 -0.170 0.000 0.746 217 E HN 0.497 nan 8.360 nan 0.000 0.452 218 T N 0.849 115.036 114.554 -0.612 0.000 2.777 218 T HA -0.059 4.286 4.350 -0.009 0.000 0.266 218 T C 1.820 176.420 174.700 -0.167 0.000 1.040 218 T CA 1.229 62.995 62.100 -0.557 0.000 1.141 218 T CB -0.234 67.953 68.868 -1.134 0.000 0.868 218 T HN 0.130 nan 8.240 nan 0.000 0.444 219 L N 0.075 121.183 121.223 -0.192 0.000 2.083 219 L HA -0.130 4.204 4.340 -0.009 0.000 0.209 219 L C 2.553 179.439 176.870 0.025 0.000 1.083 219 L CA 1.514 56.341 54.840 -0.021 0.000 0.752 219 L CB -0.514 41.475 42.059 -0.116 0.000 0.899 219 L HN 0.349 nan 8.230 nan 0.000 0.433 220 H N 0.381 119.348 119.070 -0.172 0.000 2.333 220 H HA -0.091 4.461 4.556 -0.007 0.000 0.302 220 H C 2.367 177.574 175.328 -0.202 0.000 1.075 220 H CA 1.568 57.549 56.048 -0.112 0.000 1.348 220 H CB 0.145 29.858 29.762 -0.082 0.000 1.393 220 H HN 0.026 nan 8.280 nan 0.000 0.509 221 R N -0.998 119.341 120.500 -0.267 0.000 2.193 221 R HA -0.080 4.255 4.340 -0.009 0.000 0.229 221 R C 0.899 176.760 176.300 -0.731 0.000 1.110 221 R CA 1.387 57.199 56.100 -0.480 0.000 0.988 221 R CB -0.049 30.023 30.300 -0.380 0.000 0.871 221 R HN 0.538 nan 8.270 nan 0.000 0.458 222 H N -0.730 118.137 119.070 -0.339 0.000 2.505 222 H HA 0.163 4.714 4.556 -0.009 0.000 0.289 222 H C -0.517 174.738 175.328 -0.121 0.000 1.052 222 H CA -0.174 55.756 56.048 -0.197 0.000 1.156 222 H CB 0.133 29.906 29.762 0.018 0.000 1.507 222 H HN 0.192 nan 8.280 nan 0.000 0.548 223 H N -1.247 117.844 119.070 0.034 0.000 2.713 223 H HA -0.146 4.404 4.556 -0.010 0.000 0.311 223 H C -0.311 175.098 175.328 0.134 0.000 1.175 223 H CA 0.503 56.576 56.048 0.041 0.000 1.143 223 H CB -2.216 27.559 29.762 0.021 0.000 1.434 223 H HN 0.157 nan 8.280 nan 0.000 0.418 224 V N 1.447 121.504 119.914 0.239 0.000 2.508 224 V HA -0.005 4.110 4.120 -0.009 0.000 0.281 224 V C 1.054 177.353 176.094 0.341 0.000 1.041 224 V CA 0.011 62.474 62.300 0.272 0.000 1.016 224 V CB 1.528 33.474 31.823 0.205 0.000 0.984 224 V HN 0.311 nan 8.190 nan 0.000 0.478 225 D N 5.376 125.952 120.400 0.294 0.000 2.441 225 D HA 0.377 5.012 4.640 -0.009 0.000 0.221 225 D C -0.756 175.742 176.300 0.330 0.000 1.156 225 D CA -0.118 54.044 54.000 0.270 0.000 0.896 225 D CB 0.092 41.002 40.800 0.182 0.000 1.028 225 D HN 0.483 nan 8.370 nan 0.000 0.509 226 Y N 0.634 120.990 120.300 0.093 0.000 2.588 226 Y HA 0.494 5.041 4.550 -0.006 0.000 0.343 226 Y C -0.230 175.722 175.900 0.087 0.000 1.065 226 Y CA -1.144 57.003 58.100 0.077 0.000 1.038 226 Y CB 1.054 39.538 38.460 0.041 0.000 1.297 226 Y HN 0.009 nan 8.280 nan 0.000 0.467 227 D N 0.838 121.220 120.400 -0.030 0.000 2.463 227 D HA 0.156 4.791 4.640 -0.009 0.000 0.237 227 D C -0.334 175.920 176.300 -0.076 0.000 1.013 227 D CA 0.844 54.781 54.000 -0.105 0.000 0.910 227 D CB 1.192 41.996 40.800 0.007 0.000 1.080 227 D HN 0.274 nan 8.370 nan 0.000 0.498 228 V N 1.730 121.704 119.914 0.100 0.000 2.448 228 V HA 0.277 4.392 4.120 -0.009 0.000 0.295 228 V C -0.891 175.422 176.094 0.365 0.000 1.025 228 V CA -0.921 61.484 62.300 0.175 0.000 0.859 228 V CB 2.108 33.996 31.823 0.107 0.000 0.988 228 V HN -0.050 nan 8.190 nan 0.000 0.431 229 F N 4.865 124.968 119.950 0.254 0.000 2.335 229 F HA 0.732 5.255 4.527 -0.006 0.000 0.365 229 F C 0.530 176.426 175.800 0.160 0.000 1.122 229 F CA -0.500 57.682 58.000 0.303 0.000 1.151 229 F CB 0.359 39.533 39.000 0.290 0.000 1.282 229 F HN 0.605 nan 8.300 nan 0.000 0.513 230 A N 4.006 126.792 122.820 -0.057 0.000 2.295 230 A HA 0.721 5.036 4.320 -0.009 0.000 0.318 230 A C -0.485 177.128 177.584 0.047 0.000 1.134 230 A CA -0.401 51.633 52.037 -0.006 0.000 0.827 230 A CB 1.107 20.023 19.000 -0.141 0.000 1.136 230 A HN 0.667 nan 8.150 nan 0.000 0.493 231 S N 0.337 116.149 115.700 0.188 0.000 2.546 231 S HA 0.632 5.097 4.470 -0.009 0.000 0.274 231 S C -0.294 174.499 174.600 0.322 0.000 1.121 231 S CA -0.441 57.968 58.200 0.349 0.000 0.887 231 S CB 1.422 64.942 63.200 0.534 0.000 1.094 231 S HN 0.825 nan 8.310 nan 0.000 0.474 232 S N 2.230 118.177 115.700 0.412 0.000 2.617 232 S HA 0.576 5.040 4.470 -0.009 0.000 0.269 232 S C -1.472 173.304 174.600 0.293 0.000 1.292 232 S CA -0.213 58.179 58.200 0.321 0.000 1.010 232 S CB 0.615 64.066 63.200 0.418 0.000 0.944 232 S HN 0.662 nan 8.310 nan 0.000 0.536 233 Y N 2.045 122.347 120.300 0.003 0.000 2.347 233 Y HA 0.343 4.888 4.550 -0.007 0.000 0.339 233 Y C -2.172 173.668 175.900 -0.100 0.000 1.152 233 Y CA -0.678 57.495 58.100 0.122 0.000 1.321 233 Y CB 0.166 38.661 38.460 0.059 0.000 1.137 233 Y HN 0.635 nan 8.280 nan 0.000 0.486 234 Y N 7.370 127.531 120.300 -0.233 0.000 2.417 234 Y HA 0.346 4.892 4.550 -0.008 0.000 0.336 234 Y C -1.605 173.629 175.900 -1.110 0.000 0.961 234 Y CA -2.543 55.157 58.100 -0.667 0.000 1.215 234 Y CB 1.121 39.303 38.460 -0.464 0.000 1.120 234 Y HN 0.402 nan 8.280 nan 0.000 0.499 235 P HA -0.245 nan 4.420 nan 0.000 0.218 235 P C 1.059 177.995 177.300 -0.608 0.000 1.146 235 P CA 1.669 64.303 63.100 -0.775 0.000 0.820 235 P CB 0.037 31.471 31.700 -0.443 0.000 0.778 236 F N -1.349 118.279 119.950 -0.536 0.000 2.171 236 F HA -0.085 4.438 4.527 -0.008 0.000 0.300 236 F C 2.257 177.700 175.800 -0.596 0.000 1.090 236 F CA 0.860 58.432 58.000 -0.713 0.000 1.293 236 F CB -1.523 36.687 39.000 -1.317 0.000 1.013 236 F HN 0.052 nan 8.300 nan 0.000 0.486 237 W N -2.131 119.098 121.300 -0.119 0.000 2.661 237 W HA 0.227 4.881 4.660 -0.010 0.000 0.288 237 W C 0.967 177.440 176.519 -0.077 0.000 1.014 237 W CA -0.099 57.164 57.345 -0.137 0.000 1.396 237 W CB -1.184 28.157 29.460 -0.199 0.000 0.963 237 W HN 0.199 nan 8.180 nan 0.000 0.584 238 H N 0.481 119.627 119.070 0.127 0.000 2.567 238 H HA 0.386 4.937 4.556 -0.008 0.000 0.294 238 H C 1.481 176.898 175.328 0.150 0.000 1.050 238 H CA 0.334 56.447 56.048 0.109 0.000 1.168 238 H CB -0.115 29.679 29.762 0.053 0.000 1.422 238 H HN 0.034 nan 8.280 nan 0.000 0.562 239 G N 1.123 110.053 108.800 0.218 0.000 2.698 239 G HA2 -0.321 3.634 3.960 -0.009 0.000 0.233 239 G HA3 -0.321 3.634 3.960 -0.009 0.000 0.233 239 G C 0.316 175.365 174.900 0.248 0.000 1.352 239 G CA -0.345 44.873 45.100 0.198 0.000 0.879 239 G HN 0.456 nan 8.290 nan 0.000 0.567 240 T N -1.316 113.345 114.554 0.178 0.000 2.828 240 T HA 0.557 4.902 4.350 -0.009 0.000 0.290 240 T C 1.904 176.674 174.700 0.117 0.000 1.019 240 T CA 0.256 62.443 62.100 0.144 0.000 1.031 240 T CB 1.097 70.008 68.868 0.071 0.000 1.001 240 T HN 0.868 nan 8.240 nan 0.000 0.531 241 L N 0.661 121.908 121.223 0.040 0.000 2.156 241 L HA 0.057 4.391 4.340 -0.009 0.000 0.208 241 L C 2.996 179.814 176.870 -0.087 0.000 1.095 241 L CA 1.167 55.938 54.840 -0.115 0.000 0.770 241 L CB -0.505 41.501 42.059 -0.089 0.000 0.914 241 L HN 0.821 nan 8.230 nan 0.000 0.439 242 K N 0.752 121.134 120.400 -0.030 0.000 2.032 242 K HA -0.271 4.044 4.320 -0.009 0.000 0.209 242 K C 1.936 178.524 176.600 -0.019 0.000 1.048 242 K CA 2.188 58.462 56.287 -0.021 0.000 0.927 242 K CB -0.109 32.388 32.500 -0.004 0.000 0.712 242 K HN 0.225 nan 8.250 nan 0.000 0.441 243 N N 0.525 119.222 118.700 -0.004 0.000 2.120 243 N HA -0.203 4.532 4.740 -0.009 0.000 0.188 243 N C 1.873 177.371 175.510 -0.019 0.000 1.024 243 N CA 1.153 54.202 53.050 -0.002 0.000 0.852 243 N CB -0.198 38.303 38.487 0.022 0.000 1.003 243 N HN 0.175 nan 8.380 nan 0.000 0.424 244 L N 0.548 121.743 121.223 -0.046 0.000 1.990 244 L HA -0.159 4.176 4.340 -0.009 0.000 0.213 244 L C 2.065 178.916 176.870 -0.031 0.000 1.072 244 L CA 1.962 56.758 54.840 -0.074 0.000 0.755 244 L CB -1.299 40.576 42.059 -0.307 0.000 0.889 244 L HN 0.222 nan 8.230 nan 0.000 0.432 245 T N -1.460 113.063 114.554 -0.052 0.000 2.720 245 T HA -0.205 4.140 4.350 -0.009 0.000 0.268 245 T C 2.086 176.787 174.700 0.003 0.000 1.037 245 T CA 1.577 63.666 62.100 -0.018 0.000 1.144 245 T CB -0.388 68.462 68.868 -0.029 0.000 0.864 245 T HN 0.493 nan 8.240 nan 0.000 0.444 246 S N 0.204 115.901 115.700 -0.004 0.000 2.348 246 S HA -0.088 4.376 4.470 -0.009 0.000 0.221 246 S C 2.180 176.786 174.600 0.010 0.000 1.033 246 S CA 1.308 59.508 58.200 -0.000 0.000 1.010 246 S CB -0.598 62.599 63.200 -0.005 0.000 0.891 246 S HN 0.283 nan 8.310 nan 0.000 0.442 247 V N 1.555 121.480 119.914 0.017 0.000 2.515 247 V HA 0.013 4.128 4.120 -0.009 0.000 0.250 247 V C 2.078 178.221 176.094 0.082 0.000 1.058 247 V CA 1.619 63.945 62.300 0.042 0.000 1.064 247 V CB -0.395 31.431 31.823 0.005 0.000 0.675 247 V HN 0.558 nan 8.190 nan 0.000 0.461 248 L N -0.670 120.615 121.223 0.103 0.000 2.179 248 L HA -0.083 4.251 4.340 -0.009 0.000 0.208 248 L C 2.529 179.423 176.870 0.040 0.000 1.096 248 L CA 1.801 56.702 54.840 0.102 0.000 0.779 248 L CB -0.846 41.304 42.059 0.152 0.000 0.922 248 L HN 0.307 nan 8.230 nan 0.000 0.443 249 T N -1.294 113.278 114.554 0.029 0.000 2.821 249 T HA -0.171 4.174 4.350 -0.009 0.000 0.267 249 T C 2.156 176.851 174.700 -0.009 0.000 1.046 249 T CA 1.581 63.688 62.100 0.012 0.000 1.139 249 T CB -0.017 68.854 68.868 0.006 0.000 0.871 249 T HN 0.240 nan 8.240 nan 0.000 0.454 250 S N 0.515 116.207 115.700 -0.013 0.000 2.356 250 S HA -0.108 4.357 4.470 -0.009 0.000 0.223 250 S C 2.168 176.747 174.600 -0.035 0.000 1.032 250 S CA 1.176 59.359 58.200 -0.029 0.000 1.005 250 S CB -0.492 62.700 63.200 -0.014 0.000 0.867 250 S HN 0.293 nan 8.310 nan 0.000 0.449 251 V N 2.302 122.190 119.914 -0.042 0.000 2.295 251 V HA -0.152 3.963 4.120 -0.009 0.000 0.246 251 V C 2.866 178.980 176.094 0.034 0.000 1.049 251 V CA 1.805 64.090 62.300 -0.025 0.000 1.024 251 V CB -1.475 30.122 31.823 -0.376 0.000 0.648 251 V HN 0.615 nan 8.190 nan 0.000 0.447 252 A N 0.237 123.058 122.820 0.001 0.000 1.851 252 A HA -0.290 4.024 4.320 -0.009 0.000 0.216 252 A C 2.015 179.589 177.584 -0.016 0.000 1.195 252 A CA 2.308 54.354 52.037 0.015 0.000 0.622 252 A CB -0.779 18.235 19.000 0.022 0.000 0.831 252 A HN 0.552 nan 8.150 nan 0.000 0.444 253 D N -0.854 119.520 120.400 -0.044 0.000 2.117 253 D HA -0.070 4.565 4.640 -0.009 0.000 0.198 253 D C 2.029 178.238 176.300 -0.151 0.000 0.982 253 D CA 1.839 55.792 54.000 -0.077 0.000 0.828 253 D CB -0.680 40.077 40.800 -0.071 0.000 0.967 253 D HN 0.440 nan 8.370 nan 0.000 0.464 254 T N -0.518 113.894 114.554 -0.236 0.000 2.896 254 T HA -0.096 4.249 4.350 -0.009 0.000 0.263 254 T C 1.167 175.430 174.700 -0.728 0.000 1.050 254 T CA 0.836 62.626 62.100 -0.517 0.000 1.140 254 T CB -0.120 68.315 68.868 -0.722 0.000 0.877 254 T HN 0.214 nan 8.240 nan 0.000 0.457 255 Y N 0.041 120.269 120.300 -0.119 0.000 2.481 255 Y HA 0.459 5.007 4.550 -0.002 0.000 0.247 255 Y C 1.647 177.498 175.900 -0.081 0.000 1.151 255 Y CA -0.715 57.314 58.100 -0.118 0.000 1.238 255 Y CB 0.147 38.557 38.460 -0.084 0.000 1.179 255 Y HN 0.239 nan 8.280 nan 0.000 0.524 256 G N 1.192 109.999 108.800 0.012 0.000 2.273 256 G HA2 -0.257 3.697 3.960 -0.009 0.000 0.280 256 G HA3 -0.257 3.697 3.960 -0.009 0.000 0.280 256 G C -0.011 174.888 174.900 -0.002 0.000 1.047 256 G CA 0.048 45.149 45.100 0.001 0.000 0.869 256 G HN 0.062 nan 8.290 nan 0.000 0.502 257 K N -0.192 120.214 120.400 0.010 0.000 2.185 257 K HA 0.541 4.856 4.320 -0.009 0.000 0.240 257 K C 0.751 177.366 176.600 0.026 0.000 0.983 257 K CA -0.672 55.597 56.287 -0.028 0.000 0.873 257 K CB 1.220 33.694 32.500 -0.042 0.000 1.118 257 K HN 0.263 nan 8.250 nan 0.000 0.441 258 K N 0.656 121.075 120.400 0.031 0.000 2.090 258 K HA 0.445 4.760 4.320 -0.009 0.000 0.250 258 K C 0.091 176.762 176.600 0.119 0.000 1.004 258 K CA -0.755 55.568 56.287 0.059 0.000 0.919 258 K CB 1.181 33.706 32.500 0.042 0.000 1.045 258 K HN 0.455 nan 8.250 nan 0.000 0.471 259 V N -1.676 118.311 119.914 0.121 0.000 3.078 259 V HA 0.769 4.884 4.120 -0.009 0.000 0.311 259 V C -0.701 175.471 176.094 0.129 0.000 1.138 259 V CA -1.113 61.294 62.300 0.179 0.000 1.007 259 V CB 1.773 33.710 31.823 0.190 0.000 1.045 259 V HN 1.028 nan 8.190 nan 0.000 0.432 260 M N 1.270 120.959 119.600 0.149 0.000 2.895 260 M HA 0.775 5.249 4.480 -0.009 0.000 0.271 260 M C -2.149 174.230 176.300 0.132 0.000 1.174 260 M CA -0.767 54.592 55.300 0.099 0.000 0.816 260 M CB 1.905 34.526 32.600 0.035 0.000 1.647 260 M HN 0.396 nan 8.290 nan 0.000 0.506 261 V N 2.312 122.305 119.914 0.132 0.000 2.350 261 V HA 0.565 4.680 4.120 -0.009 0.000 0.276 261 V C 0.924 177.101 176.094 0.137 0.000 1.028 261 V CA 0.330 62.718 62.300 0.146 0.000 0.860 261 V CB 0.864 32.784 31.823 0.162 0.000 0.990 261 V HN 1.012 nan 8.190 nan 0.000 0.453 262 A N 4.571 127.382 122.820 -0.014 0.000 2.123 262 A HA 0.220 4.535 4.320 -0.009 0.000 0.214 262 A C 0.716 178.265 177.584 -0.058 0.000 1.152 262 A CA 0.605 52.529 52.037 -0.189 0.000 0.728 262 A CB 0.108 18.681 19.000 -0.710 0.000 0.814 262 A HN 0.770 nan 8.150 nan 0.000 0.464 263 E N -1.637 118.571 120.200 0.014 0.000 2.347 263 E HA 0.491 4.836 4.350 -0.009 0.000 0.285 263 E C -1.422 175.040 176.600 -0.230 0.000 0.925 263 E CA -0.308 56.114 56.400 0.037 0.000 0.779 263 E CB 2.018 31.737 29.700 0.032 0.000 1.233 263 E HN 0.085 nan 8.360 nan 0.000 0.414 264 T N 0.650 115.063 114.554 -0.236 0.000 2.830 264 T HA 0.653 4.998 4.350 -0.009 0.000 0.322 264 T C -1.809 172.607 174.700 -0.474 0.000 1.501 264 T CA -0.085 61.750 62.100 -0.442 0.000 1.036 264 T CB 1.545 70.339 68.868 -0.124 0.000 1.379 264 T HN 0.629 nan 8.240 nan 0.000 0.493 265 S N 1.765 117.260 115.700 -0.340 0.000 2.656 265 S HA 0.776 5.241 4.470 -0.009 0.000 0.265 265 S C -2.162 172.545 174.600 0.177 0.000 1.132 265 S CA -0.815 57.173 58.200 -0.353 0.000 0.819 265 S CB 1.477 64.739 63.200 0.104 0.000 1.119 265 S HN 1.053 nan 8.310 nan 0.000 0.476 266 Y N 0.364 120.829 120.300 0.274 0.000 2.604 266 Y HA 0.502 5.047 4.550 -0.008 0.000 0.331 266 Y C -0.533 175.613 175.900 0.412 0.000 1.158 266 Y CA 0.146 58.440 58.100 0.324 0.000 1.056 266 Y CB 1.728 40.287 38.460 0.165 0.000 1.330 266 Y HN 1.175 nan 8.280 nan 0.000 0.457 267 T N 1.264 115.718 114.554 -0.168 0.000 2.814 267 T HA 0.192 4.536 4.350 -0.009 0.000 0.297 267 T C 0.066 174.833 174.700 0.112 0.000 0.956 267 T CA -0.006 62.048 62.100 -0.077 0.000 1.123 267 T CB 0.345 69.031 68.868 -0.302 0.000 0.902 267 T HN 0.688 nan 8.240 nan 0.000 0.528 268 Y N 0.876 121.236 120.300 0.100 0.000 2.458 268 Y HA 0.536 5.081 4.550 -0.009 0.000 0.256 268 Y C 0.501 176.424 175.900 0.038 0.000 1.159 268 Y CA -0.579 57.579 58.100 0.096 0.000 1.261 268 Y CB 0.237 38.739 38.460 0.069 0.000 1.119 268 Y HN 0.801 nan 8.280 nan 0.000 0.524 269 T N -0.410 113.831 114.554 -0.522 0.000 2.957 269 T HA 0.578 4.923 4.350 -0.009 0.000 0.336 269 T C 0.028 174.571 174.700 -0.262 0.000 1.462 269 T CA -0.100 61.748 62.100 -0.420 0.000 1.073 269 T CB 1.252 69.724 68.868 -0.660 0.000 1.319 269 T HN 0.231 nan 8.240 nan 0.000 0.485 270 A N 2.098 124.833 122.820 -0.142 0.000 2.218 270 A HA 0.328 4.642 4.320 -0.009 0.000 0.209 270 A C 0.748 178.295 177.584 -0.062 0.000 1.168 270 A CA 0.269 52.243 52.037 -0.105 0.000 0.804 270 A CB -0.334 18.623 19.000 -0.073 0.000 0.834 270 A HN 0.776 nan 8.150 nan 0.000 0.482 271 E N 0.937 121.127 120.200 -0.018 0.000 2.354 271 E HA 0.187 4.532 4.350 -0.009 0.000 0.269 271 E C -1.093 175.566 176.600 0.099 0.000 1.036 271 E CA -0.585 55.857 56.400 0.071 0.000 0.876 271 E CB 0.475 30.281 29.700 0.176 0.000 1.009 271 E HN 0.200 nan 8.360 nan 0.000 0.416 272 D N 2.915 123.324 120.400 0.015 0.000 2.313 272 D HA 0.212 4.846 4.640 -0.009 0.000 0.239 272 D C 0.722 176.899 176.300 -0.204 0.000 1.142 272 D CA -0.289 53.678 54.000 -0.054 0.000 0.847 272 D CB 1.223 41.990 40.800 -0.054 0.000 1.082 272 D HN 0.556 nan 8.370 nan 0.000 0.480 273 G N 3.121 111.616 108.800 -0.508 0.000 2.511 273 G HA2 -0.144 3.811 3.960 -0.009 0.000 0.217 273 G HA3 -0.144 3.811 3.960 -0.009 0.000 0.217 273 G C 0.800 175.406 174.900 -0.491 0.000 1.133 273 G CA 0.656 45.066 45.100 -1.149 0.000 0.792 273 G HN 0.647 nan 8.290 nan 0.000 0.539 274 D N -2.285 118.016 120.400 -0.166 0.000 2.503 274 D HA 0.231 4.865 4.640 -0.009 0.000 0.218 274 D C 1.522 177.953 176.300 0.218 0.000 1.183 274 D CA 0.495 54.541 54.000 0.076 0.000 0.827 274 D CB -0.274 40.687 40.800 0.268 0.000 1.034 274 D HN 0.408 nan 8.370 nan 0.000 0.510 275 G N 0.369 109.242 108.800 0.121 0.000 2.195 275 G HA2 -0.270 3.684 3.960 -0.009 0.000 0.246 275 G HA3 -0.270 3.684 3.960 -0.009 0.000 0.246 275 G C -0.055 174.972 174.900 0.213 0.000 0.984 275 G CA 0.205 45.401 45.100 0.160 0.000 0.633 275 G HN 0.661 nan 8.290 nan 0.000 0.525 276 H N 1.417 120.557 119.070 0.117 0.000 2.581 276 H HA 0.528 5.079 4.556 -0.009 0.000 0.308 276 H C 1.056 176.336 175.328 -0.080 0.000 1.040 276 H CA 0.164 56.219 56.048 0.012 0.000 1.231 276 H CB 0.531 30.171 29.762 -0.203 0.000 1.396 276 H HN 0.505 nan 8.280 nan 0.000 0.467 277 G N 4.889 113.502 108.800 -0.312 0.000 2.168 277 G HA2 -0.222 3.732 3.960 -0.009 0.000 0.240 277 G HA3 -0.222 3.732 3.960 -0.009 0.000 0.240 277 G C 0.219 174.992 174.900 -0.211 0.000 1.080 277 G CA -0.218 44.733 45.100 -0.249 0.000 0.877 277 G HN 0.680 nan 8.290 nan 0.000 0.446 278 N N 0.940 119.531 118.700 -0.182 0.000 2.493 278 N HA 0.244 4.979 4.740 -0.009 0.000 0.275 278 N C 1.709 177.056 175.510 -0.272 0.000 1.186 278 N CA -0.384 52.546 53.050 -0.199 0.000 0.978 278 N CB 1.035 39.427 38.487 -0.158 0.000 1.184 278 N HN 0.400 nan 8.380 nan 0.000 0.487 279 T N -0.184 114.194 114.554 -0.292 0.000 2.904 279 T HA 0.112 4.457 4.350 -0.009 0.000 0.267 279 T C 0.608 175.090 174.700 -0.363 0.000 1.059 279 T CA 0.962 62.875 62.100 -0.312 0.000 1.137 279 T CB 0.074 68.787 68.868 -0.257 0.000 0.879 279 T HN 0.665 nan 8.240 nan 0.000 0.467 280 A N 1.287 123.833 122.820 -0.458 0.000 2.587 280 A HA 0.713 5.028 4.320 -0.009 0.000 0.293 280 A C -2.887 174.437 177.584 -0.433 0.000 1.087 280 A CA -1.849 49.811 52.037 -0.628 0.000 0.692 280 A CB 1.315 19.497 19.000 -1.364 0.000 1.291 280 A HN -0.023 nan 8.150 nan 0.000 0.407 281 P HA 0.550 nan 4.420 nan 0.000 0.278 281 P C -1.225 175.924 177.300 -0.252 0.000 1.258 281 P CA -0.146 62.737 63.100 -0.361 0.000 0.811 281 P CB 1.134 32.689 31.700 -0.241 0.000 1.063 282 K N 0.758 121.034 120.400 -0.206 0.000 2.551 282 K HA 0.316 4.631 4.320 -0.009 0.000 0.269 282 K C -0.744 175.810 176.600 -0.078 0.000 0.949 282 K CA -0.865 55.342 56.287 -0.133 0.000 0.849 282 K CB 1.325 33.746 32.500 -0.132 0.000 1.411 282 K HN 0.265 nan 8.250 nan 0.000 0.432 283 N N 0.532 119.200 118.700 -0.054 0.000 2.412 283 N HA 0.144 4.879 4.740 -0.009 0.000 0.258 283 N C 1.004 176.507 175.510 -0.012 0.000 1.236 283 N CA 1.883 54.917 53.050 -0.028 0.000 0.882 283 N CB 0.652 39.124 38.487 -0.024 0.000 1.066 283 N HN 0.880 nan 8.380 nan 0.000 0.465 284 G N 0.996 109.800 108.800 0.006 0.000 2.254 284 G HA2 -0.248 3.707 3.960 -0.009 0.000 0.225 284 G HA3 -0.248 3.707 3.960 -0.009 0.000 0.225 284 G C -0.096 174.837 174.900 0.056 0.000 1.003 284 G CA -0.356 44.761 45.100 0.028 0.000 0.622 284 G HN 0.575 nan 8.290 nan 0.000 0.507 285 Q N 1.057 120.881 119.800 0.040 0.000 2.299 285 Q HA 0.517 4.852 4.340 -0.009 0.000 0.246 285 Q C -0.359 175.673 176.000 0.053 0.000 0.935 285 Q CA 0.171 56.004 55.803 0.049 0.000 0.887 285 Q CB 0.948 29.659 28.738 -0.045 0.000 1.223 285 Q HN 0.184 nan 8.270 nan 0.000 0.439 286 T N 3.142 117.735 114.554 0.065 0.000 2.737 286 T HA 0.323 4.668 4.350 -0.009 0.000 0.296 286 T C -0.226 174.539 174.700 0.109 0.000 0.922 286 T CA -0.206 61.934 62.100 0.068 0.000 1.079 286 T CB -0.044 68.855 68.868 0.051 0.000 0.892 286 T HN 0.294 nan 8.240 nan 0.000 0.514 287 L N 4.548 125.847 121.223 0.126 0.000 2.408 287 L HA 0.385 4.720 4.340 -0.009 0.000 0.257 287 L C 0.900 177.871 176.870 0.168 0.000 1.053 287 L CA -0.697 54.275 54.840 0.219 0.000 0.922 287 L CB 0.619 42.792 42.059 0.190 0.000 1.261 287 L HN 0.474 nan 8.230 nan 0.000 0.458 288 N N 0.772 119.541 118.700 0.115 0.000 2.515 288 N HA 0.048 4.782 4.740 -0.009 0.000 0.185 288 N C -0.017 175.505 175.510 0.019 0.000 1.109 288 N CA 0.492 53.569 53.050 0.045 0.000 0.903 288 N CB 0.249 38.741 38.487 0.008 0.000 0.969 288 N HN 0.535 nan 8.380 nan 0.000 0.450 289 N N 0.854 119.574 118.700 0.033 0.000 2.272 289 N HA 0.310 5.044 4.740 -0.009 0.000 0.305 289 N C -2.670 172.947 175.510 0.179 0.000 1.103 289 N CA -1.142 51.909 53.050 0.001 0.000 0.791 289 N CB 2.556 40.878 38.487 -0.274 0.000 1.356 289 N HN -0.036 nan 8.380 nan 0.000 0.486 290 P HA 0.027 nan 4.420 nan 0.000 0.268 290 P C -0.052 177.390 177.300 0.236 0.000 1.205 290 P CA -0.150 63.041 63.100 0.151 0.000 0.771 290 P CB 0.800 32.558 31.700 0.097 0.000 0.858 291 V N 3.829 123.851 119.914 0.181 0.000 2.157 291 V HA 0.106 4.220 4.120 -0.009 0.000 0.241 291 V C 1.131 177.300 176.094 0.125 0.000 1.349 291 V CA 0.721 63.110 62.300 0.150 0.000 1.319 291 V CB -1.555 30.281 31.823 0.023 0.000 1.421 291 V HN 0.855 nan 8.190 nan 0.000 0.501 292 T N -0.965 113.704 114.554 0.191 0.000 2.754 292 T HA 0.447 4.792 4.350 -0.009 0.000 0.296 292 T C 0.775 175.613 174.700 0.230 0.000 1.205 292 T CA -0.414 61.790 62.100 0.174 0.000 1.009 292 T CB 1.658 70.600 68.868 0.123 0.000 1.368 292 T HN -0.204 nan 8.240 nan 0.000 0.509 293 V N 1.110 121.140 119.914 0.193 0.000 2.343 293 V HA -0.147 3.968 4.120 -0.009 0.000 0.247 293 V C 2.952 179.104 176.094 0.097 0.000 1.051 293 V CA 1.714 64.092 62.300 0.129 0.000 1.036 293 V CB -0.794 31.046 31.823 0.028 0.000 0.654 293 V HN 0.787 nan 8.190 nan 0.000 0.451 294 Q N 0.127 119.982 119.800 0.091 0.000 2.079 294 Q HA -0.112 4.223 4.340 -0.009 0.000 0.200 294 Q C 2.411 178.461 176.000 0.083 0.000 0.974 294 Q CA 1.863 57.715 55.803 0.081 0.000 0.840 294 Q CB -0.856 27.932 28.738 0.084 0.000 0.898 294 Q HN 0.673 nan 8.270 nan 0.000 0.430 295 G N 0.855 109.723 108.800 0.113 0.000 2.459 295 G HA2 -0.346 3.609 3.960 -0.009 0.000 0.217 295 G HA3 -0.346 3.609 3.960 -0.009 0.000 0.217 295 G C 1.342 176.285 174.900 0.072 0.000 1.183 295 G CA 1.053 46.214 45.100 0.102 0.000 0.776 295 G HN 0.420 nan 8.290 nan 0.000 0.552 296 Q N 0.209 120.151 119.800 0.237 0.000 2.061 296 Q HA -0.098 4.237 4.340 -0.009 0.000 0.204 296 Q C 2.821 178.892 176.000 0.118 0.000 0.984 296 Q CA 1.818 57.802 55.803 0.302 0.000 0.846 296 Q CB -0.366 28.590 28.738 0.365 0.000 0.902 296 Q HN 0.410 nan 8.270 nan 0.000 0.421 297 A N 1.108 123.962 122.820 0.057 0.000 1.902 297 A HA -0.228 4.087 4.320 -0.009 0.000 0.217 297 A C 1.785 179.348 177.584 -0.036 0.000 1.181 297 A CA 1.681 53.712 52.037 -0.011 0.000 0.623 297 A CB -0.687 18.304 19.000 -0.014 0.000 0.818 297 A HN 0.489 nan 8.150 nan 0.000 0.443 298 N N 0.577 119.256 118.700 -0.035 0.000 2.120 298 N HA -0.115 4.620 4.740 -0.009 0.000 0.188 298 N C 1.896 177.345 175.510 -0.102 0.000 1.024 298 N CA 1.567 54.580 53.050 -0.061 0.000 0.852 298 N CB -0.651 37.810 38.487 -0.044 0.000 1.003 298 N HN 0.479 nan 8.380 nan 0.000 0.424 299 A N 0.925 123.642 122.820 -0.172 0.000 1.883 299 A HA -0.103 4.212 4.320 -0.009 0.000 0.217 299 A C 2.546 180.092 177.584 -0.063 0.000 1.186 299 A CA 1.530 53.433 52.037 -0.223 0.000 0.624 299 A CB -0.854 17.852 19.000 -0.489 0.000 0.822 299 A HN 0.107 nan 8.150 nan 0.000 0.444 300 V N 0.479 120.393 119.914 0.001 0.000 2.295 300 V HA -0.236 3.878 4.120 -0.009 0.000 0.246 300 V C 2.745 178.837 176.094 -0.004 0.000 1.049 300 V CA 2.113 64.442 62.300 0.049 0.000 1.024 300 V CB -0.860 30.995 31.823 0.053 0.000 0.648 300 V HN 0.637 nan 8.190 nan 0.000 0.447 301 R N 0.409 120.877 120.500 -0.053 0.000 2.103 301 R HA -0.215 4.120 4.340 -0.009 0.000 0.242 301 R C 1.885 178.149 176.300 -0.060 0.000 1.142 301 R CA 2.270 58.328 56.100 -0.071 0.000 0.960 301 R CB -0.778 29.467 30.300 -0.091 0.000 0.858 301 R HN 0.518 nan 8.270 nan 0.000 0.439 302 D N -0.107 120.261 120.400 -0.053 0.000 2.144 302 D HA -0.093 4.542 4.640 -0.009 0.000 0.200 302 D C 1.994 178.266 176.300 -0.046 0.000 0.978 302 D CA 1.138 55.106 54.000 -0.052 0.000 0.833 302 D CB -0.032 40.736 40.800 -0.052 0.000 0.961 302 D HN 0.117 nan 8.370 nan 0.000 0.470 303 V N 1.122 121.028 119.914 -0.013 0.000 2.427 303 V HA -0.173 3.942 4.120 -0.009 0.000 0.248 303 V C 2.523 178.630 176.094 0.022 0.000 1.051 303 V CA 0.903 63.194 62.300 -0.015 0.000 1.048 303 V CB -0.371 31.496 31.823 0.074 0.000 0.666 303 V HN 0.167 nan 8.190 nan 0.000 0.456 304 I N 0.133 120.728 120.570 0.042 0.000 2.208 304 I HA -0.310 3.855 4.170 -0.009 0.000 0.245 304 I C 2.708 178.754 176.117 -0.117 0.000 1.097 304 I CA 1.893 63.206 61.300 0.021 0.000 1.363 304 I CB -0.326 37.651 38.000 -0.039 0.000 1.051 304 I HN 0.355 nan 8.210 nan 0.000 0.413 305 Q N 1.318 121.053 119.800 -0.109 0.000 2.050 305 Q HA -0.192 4.142 4.340 -0.009 0.000 0.202 305 Q C 2.203 178.157 176.000 -0.076 0.000 0.980 305 Q CA 2.392 58.127 55.803 -0.114 0.000 0.840 305 Q CB -0.377 28.308 28.738 -0.088 0.000 0.898 305 Q HN 0.472 nan 8.270 nan 0.000 0.424 306 A N -0.478 122.304 122.820 -0.063 0.000 1.917 306 A HA -0.178 4.136 4.320 -0.009 0.000 0.219 306 A C 2.287 179.861 177.584 -0.015 0.000 1.182 306 A CA 1.941 53.941 52.037 -0.063 0.000 0.633 306 A CB -0.931 17.990 19.000 -0.131 0.000 0.819 306 A HN 0.305 nan 8.150 nan 0.000 0.448 307 V N -0.729 119.210 119.914 0.042 0.000 2.453 307 V HA -0.139 3.975 4.120 -0.009 0.000 0.247 307 V C 2.733 178.924 176.094 0.162 0.000 1.048 307 V CA 2.066 64.448 62.300 0.137 0.000 1.049 307 V CB -0.444 31.541 31.823 0.268 0.000 0.672 307 V HN 0.662 nan 8.190 nan 0.000 0.457 308 S N -0.089 115.658 115.700 0.079 0.000 2.402 308 S HA -0.205 4.260 4.470 -0.009 0.000 0.229 308 S C 1.617 176.224 174.600 0.013 0.000 1.021 308 S CA 1.475 59.682 58.200 0.011 0.000 0.974 308 S CB -0.413 62.655 63.200 -0.220 0.000 0.800 308 S HN 0.610 nan 8.310 nan 0.000 0.484 309 D N 0.805 121.203 120.400 -0.003 0.000 2.350 309 D HA 0.006 4.641 4.640 -0.009 0.000 0.216 309 D C 1.724 178.032 176.300 0.013 0.000 0.968 309 D CA 0.370 54.367 54.000 -0.005 0.000 0.894 309 D CB -0.151 40.638 40.800 -0.019 0.000 0.909 309 D HN 0.286 nan 8.370 nan 0.000 0.520 310 V N -0.120 119.815 119.914 0.036 0.000 2.759 310 V HA 0.067 4.181 4.120 -0.009 0.000 0.256 310 V C 1.601 177.718 176.094 0.038 0.000 1.080 310 V CA 1.162 63.486 62.300 0.041 0.000 1.101 310 V CB -0.756 31.106 31.823 0.065 0.000 0.698 310 V HN 0.431 nan 8.190 nan 0.000 0.477 311 G N -0.320 108.506 108.800 0.044 0.000 2.484 311 G HA2 -0.243 3.712 3.960 -0.009 0.000 0.225 311 G HA3 -0.243 3.712 3.960 -0.009 0.000 0.225 311 G C 0.587 175.520 174.900 0.055 0.000 1.250 311 G CA 0.160 45.284 45.100 0.039 0.000 0.926 311 G HN 0.096 nan 8.290 nan 0.000 0.581 312 E N -0.124 120.101 120.200 0.042 0.000 2.136 312 E HA -0.295 4.050 4.350 -0.009 0.000 0.208 312 E C 2.909 179.542 176.600 0.055 0.000 1.035 312 E CA 2.731 59.158 56.400 0.045 0.000 0.838 312 E CB -0.669 29.048 29.700 0.029 0.000 0.748 312 E HN 1.109 nan 8.360 nan 0.000 0.459 313 A N 0.477 123.329 122.820 0.053 0.000 2.067 313 A HA 0.084 4.398 4.320 -0.009 0.000 0.217 313 A C 1.565 179.194 177.584 0.076 0.000 1.156 313 A CA 0.901 52.972 52.037 0.056 0.000 0.683 313 A CB -0.229 18.800 19.000 0.048 0.000 0.808 313 A HN 0.184 nan 8.150 nan 0.000 0.455 314 G N 0.679 109.540 108.800 0.103 0.000 2.396 314 G HA2 0.403 4.358 3.960 -0.009 0.000 0.292 314 G HA3 0.403 4.358 3.960 -0.009 0.000 0.292 314 G C 0.696 175.679 174.900 0.139 0.000 1.106 314 G CA 0.093 45.279 45.100 0.144 0.000 1.055 314 G HN 0.665 nan 8.290 nan 0.000 0.424 315 I N 0.848 121.413 120.570 -0.008 0.000 3.783 315 I HA 0.533 4.698 4.170 -0.009 0.000 0.310 315 I C 0.790 176.495 176.117 -0.688 0.000 1.274 315 I CA 0.108 61.300 61.300 -0.181 0.000 1.294 315 I CB 0.391 38.326 38.000 -0.109 0.000 1.051 315 I HN 0.510 nan 8.210 nan 0.000 0.435 316 G N 0.425 108.755 108.800 -0.784 0.000 2.315 316 G HA2 0.453 4.408 3.960 -0.009 0.000 0.294 316 G HA3 0.453 4.408 3.960 -0.009 0.000 0.294 316 G C -1.841 172.811 174.900 -0.413 0.000 1.300 316 G CA -0.378 43.975 45.100 -1.244 0.000 0.843 316 G HN -0.062 nan 8.290 nan 0.000 0.527 317 V N -0.078 119.666 119.914 -0.283 0.000 2.733 317 V HA 0.670 4.785 4.120 -0.009 0.000 0.306 317 V C -1.369 174.713 176.094 -0.019 0.000 1.084 317 V CA -0.626 61.708 62.300 0.056 0.000 0.905 317 V CB 1.814 33.797 31.823 0.267 0.000 1.010 317 V HN 0.649 nan 8.190 nan 0.000 0.424 318 F N 3.423 123.426 119.950 0.087 0.000 2.444 318 F HA 0.522 5.043 4.527 -0.010 0.000 0.342 318 F C -0.338 175.613 175.800 0.252 0.000 1.121 318 F CA -0.633 57.451 58.000 0.139 0.000 0.997 318 F CB 1.468 40.507 39.000 0.066 0.000 1.130 318 F HN 0.511 nan 8.300 nan 0.000 0.454 319 Y N 3.341 123.883 120.300 0.403 0.000 2.359 319 Y HA 0.179 4.724 4.550 -0.009 0.000 0.334 319 Y C -0.759 175.402 175.900 0.435 0.000 1.058 319 Y CA -1.191 57.153 58.100 0.406 0.000 1.244 319 Y CB 0.516 39.244 38.460 0.445 0.000 1.187 319 Y HN 0.638 nan 8.280 nan 0.000 0.510 320 W N 7.870 129.319 121.300 0.249 0.000 2.335 320 W HA 0.309 4.963 4.660 -0.009 0.000 0.306 320 W C -0.330 176.512 176.519 0.539 0.000 1.216 320 W CA -0.525 57.050 57.345 0.385 0.000 1.237 320 W CB 0.253 29.940 29.460 0.380 0.000 1.243 320 W HN 0.652 nan 8.180 nan 0.000 0.493 321 E N 5.496 125.552 120.200 -0.240 0.000 2.393 321 E HA -0.211 4.134 4.350 -0.009 0.000 0.169 321 E C -1.910 174.822 176.600 0.220 0.000 1.591 321 E CA 0.618 56.879 56.400 -0.232 0.000 0.661 321 E CB -0.702 28.607 29.700 -0.651 0.000 1.097 321 E HN 0.491 nan 8.360 nan 0.000 0.356 322 P HA 0.107 nan 4.420 nan 0.000 0.255 322 P C 0.292 177.732 177.300 0.233 0.000 1.248 322 P CA 0.607 63.821 63.100 0.191 0.000 0.807 322 P CB 0.587 32.284 31.700 -0.004 0.000 1.150 323 A N -1.133 121.773 122.820 0.143 0.000 2.709 323 A HA 0.204 4.519 4.320 -0.009 0.000 0.241 323 A C -0.447 177.292 177.584 0.257 0.000 0.879 323 A CA -0.416 51.691 52.037 0.117 0.000 1.120 323 A CB -0.666 18.072 19.000 -0.437 0.000 1.226 323 A HN 0.096 nan 8.150 nan 0.000 0.468 324 W N 3.323 124.698 121.300 0.125 0.000 1.611 324 W HA 0.408 5.063 4.660 -0.009 0.000 0.395 324 W C 0.106 176.749 176.519 0.206 0.000 0.698 324 W CA -1.572 55.851 57.345 0.129 0.000 1.845 324 W CB -0.384 29.109 29.460 0.055 0.000 1.818 324 W HN 0.479 nan 8.180 nan 0.000 0.270 325 I N 1.805 122.694 120.570 0.532 0.000 3.021 325 I HA 0.481 4.646 4.170 -0.009 0.000 0.303 325 I C -1.672 174.661 176.117 0.359 0.000 1.044 325 I CA -2.323 59.237 61.300 0.433 0.000 1.266 325 I CB 0.311 38.537 38.000 0.377 0.000 1.447 325 I HN -0.073 nan 8.210 nan 0.000 0.593 326 P HA -0.016 nan 4.420 nan 0.000 0.271 326 P C 0.749 178.177 177.300 0.214 0.000 1.218 326 P CA -0.221 63.008 63.100 0.215 0.000 0.780 326 P CB 1.388 33.118 31.700 0.049 0.000 0.901 327 V N -0.223 119.861 119.914 0.283 0.000 3.129 327 V HA 0.373 4.488 4.120 -0.009 0.000 0.259 327 V C 0.814 176.956 176.094 0.080 0.000 1.116 327 V CA 1.162 63.577 62.300 0.192 0.000 1.127 327 V CB -0.922 31.046 31.823 0.243 0.000 0.742 327 V HN 0.777 nan 8.190 nan 0.000 0.474 328 G N -0.881 107.957 108.800 0.063 0.000 2.523 328 G HA2 0.550 4.504 3.960 -0.009 0.000 0.291 328 G HA3 0.550 4.504 3.960 -0.009 0.000 0.291 328 G C -3.596 171.262 174.900 -0.069 0.000 1.450 328 G CA -1.093 43.990 45.100 -0.027 0.000 0.790 328 G HN 0.052 nan 8.290 nan 0.000 0.496 329 P HA 0.301 nan 4.420 nan 0.000 0.270 329 P C 1.027 178.193 177.300 -0.223 0.000 1.223 329 P CA 0.546 63.529 63.100 -0.195 0.000 0.785 329 P CB 1.044 32.584 31.700 -0.267 0.000 0.923 330 A N 2.542 125.298 122.820 -0.106 0.000 1.978 330 A HA -0.239 4.076 4.320 -0.009 0.000 0.220 330 A C 1.790 179.367 177.584 -0.011 0.000 1.170 330 A CA 1.735 53.755 52.037 -0.028 0.000 0.636 330 A CB -1.613 17.392 19.000 0.007 0.000 0.810 330 A HN 0.792 nan 8.150 nan 0.000 0.448 331 H N -1.201 117.871 119.070 0.003 0.000 2.546 331 H HA 0.094 4.645 4.556 -0.009 0.000 0.277 331 H C 0.715 176.040 175.328 -0.006 0.000 1.004 331 H CA 0.937 56.987 56.048 0.003 0.000 1.231 331 H CB -0.235 29.530 29.762 0.004 0.000 1.382 331 H HN 0.454 nan 8.280 nan 0.000 0.580 332 R N 1.025 121.329 120.500 -0.327 0.000 2.702 332 R HA 0.188 4.523 4.340 -0.009 0.000 0.314 332 R C 1.684 177.884 176.300 -0.167 0.000 1.152 332 R CA -0.244 55.727 56.100 -0.214 0.000 1.097 332 R CB 0.228 30.361 30.300 -0.278 0.000 1.343 332 R HN 0.261 nan 8.270 nan 0.000 0.575 333 L N 1.091 122.253 121.223 -0.101 0.000 2.010 333 L HA -0.300 4.035 4.340 -0.009 0.000 0.219 333 L C 1.845 178.610 176.870 -0.174 0.000 1.077 333 L CA 1.753 56.541 54.840 -0.087 0.000 0.773 333 L CB 0.060 42.132 42.059 0.022 0.000 0.892 333 L HN 0.256 nan 8.230 nan 0.000 0.436 334 E N -0.229 119.908 120.200 -0.106 0.000 2.110 334 E HA -0.262 4.083 4.350 -0.009 0.000 0.193 334 E C 2.054 178.562 176.600 -0.154 0.000 0.988 334 E CA 1.125 57.464 56.400 -0.101 0.000 0.804 334 E CB -0.112 29.561 29.700 -0.045 0.000 0.745 334 E HN 0.325 nan 8.360 nan 0.000 0.458 335 K N 1.080 121.382 120.400 -0.165 0.000 2.103 335 K HA -0.034 4.280 4.320 -0.009 0.000 0.204 335 K C 1.622 178.051 176.600 -0.284 0.000 1.052 335 K CA 0.845 57.033 56.287 -0.165 0.000 0.945 335 K CB -0.052 32.374 32.500 -0.124 0.000 0.722 335 K HN -0.029 nan 8.250 nan 0.000 0.443 336 N N 0.912 119.340 118.700 -0.454 0.000 2.120 336 N HA -0.135 4.600 4.740 -0.009 0.000 0.188 336 N C 1.378 176.103 175.510 -1.308 0.000 1.024 336 N CA 1.218 53.748 53.050 -0.866 0.000 0.852 336 N CB -0.132 37.758 38.487 -0.995 0.000 1.003 336 N HN 0.238 nan 8.380 nan 0.000 0.424 337 K N 0.903 120.708 120.400 -0.993 0.000 2.113 337 K HA -0.089 4.226 4.320 -0.009 0.000 0.208 337 K C 2.062 178.571 176.600 -0.153 0.000 1.047 337 K CA 1.342 57.368 56.287 -0.435 0.000 0.928 337 K CB -0.175 32.283 32.500 -0.069 0.000 0.716 337 K HN 0.160 nan 8.250 nan 0.000 0.446 338 A N 1.496 124.215 122.820 -0.169 0.000 1.883 338 A HA -0.167 4.148 4.320 -0.009 0.000 0.217 338 A C 2.145 179.724 177.584 -0.009 0.000 1.186 338 A CA 1.363 53.366 52.037 -0.056 0.000 0.624 338 A CB -0.686 18.281 19.000 -0.054 0.000 0.822 338 A HN 0.169 nan 8.150 nan 0.000 0.444 339 L N -1.772 119.424 121.223 -0.045 0.000 2.046 339 L HA -0.220 4.115 4.340 -0.009 0.000 0.208 339 L C 2.765 179.823 176.870 0.314 0.000 1.077 339 L CA 1.182 56.119 54.840 0.161 0.000 0.747 339 L CB -0.634 41.495 42.059 0.116 0.000 0.896 339 L HN 0.590 nan 8.230 nan 0.000 0.432 340 W N 0.419 121.840 121.300 0.202 0.000 2.363 340 W HA -0.179 4.476 4.660 -0.008 0.000 0.296 340 W C 2.549 179.171 176.519 0.171 0.000 1.212 340 W CA 0.877 58.345 57.345 0.206 0.000 1.260 340 W CB -0.888 28.683 29.460 0.185 0.000 1.131 340 W HN 0.208 nan 8.180 nan 0.000 0.530 341 E N -0.229 120.172 120.200 0.336 0.000 2.072 341 E HA -0.111 4.233 4.350 -0.009 0.000 0.190 341 E C 2.193 178.899 176.600 0.177 0.000 0.982 341 E CA 2.053 58.584 56.400 0.217 0.000 0.803 341 E CB -0.441 29.335 29.700 0.127 0.000 0.755 341 E HN -0.035 nan 8.360 nan 0.000 0.453 342 T N -0.858 113.720 114.554 0.041 0.000 2.896 342 T HA -0.063 4.281 4.350 -0.009 0.000 0.263 342 T C 0.725 175.220 174.700 -0.343 0.000 1.050 342 T CA 1.076 63.041 62.100 -0.224 0.000 1.140 342 T CB -0.190 68.379 68.868 -0.498 0.000 0.877 342 T HN 0.194 nan 8.240 nan 0.000 0.457 343 Y N 0.095 120.491 120.300 0.161 0.000 2.467 343 Y HA 0.436 4.981 4.550 -0.009 0.000 0.250 343 Y C 1.751 177.754 175.900 0.173 0.000 1.155 343 Y CA -0.636 57.554 58.100 0.149 0.000 1.249 343 Y CB 0.029 38.574 38.460 0.143 0.000 1.146 343 Y HN 0.248 nan 8.280 nan 0.000 0.524 344 G N 0.691 109.681 108.800 0.317 0.000 2.283 344 G HA2 -0.351 3.603 3.960 -0.009 0.000 0.280 344 G HA3 -0.351 3.603 3.960 -0.009 0.000 0.280 344 G C 0.992 176.105 174.900 0.355 0.000 1.029 344 G CA 0.760 46.036 45.100 0.293 0.000 0.840 344 G HN 0.479 nan 8.290 nan 0.000 0.505 345 S N -1.220 114.742 115.700 0.436 0.000 2.603 345 S HA 0.482 4.946 4.470 -0.009 0.000 0.220 345 S C 1.348 176.292 174.600 0.574 0.000 0.967 345 S CA 0.643 59.114 58.200 0.452 0.000 0.920 345 S CB 0.773 64.239 63.200 0.443 0.000 0.773 345 S HN 1.417 nan 8.310 nan 0.000 0.529 346 G N 0.605 109.654 108.800 0.415 0.000 2.613 346 G HA2 0.402 4.357 3.960 -0.009 0.000 0.303 346 G HA3 0.402 4.357 3.960 -0.009 0.000 0.303 346 G C 0.521 175.681 174.900 0.432 0.000 1.312 346 G CA -0.574 44.568 45.100 0.070 0.000 1.036 346 G HN 0.459 nan 8.290 nan 0.000 0.513 347 W N -0.349 120.989 121.300 0.063 0.000 2.595 347 W HA 0.460 5.114 4.660 -0.009 0.000 0.257 347 W C -0.081 176.835 176.519 0.662 0.000 1.267 347 W CA 0.623 58.195 57.345 0.379 0.000 1.300 347 W CB -0.521 28.863 29.460 -0.126 0.000 1.120 347 W HN 0.757 nan 8.180 nan 0.000 0.618 348 A N 0.925 123.429 122.820 -0.527 0.000 2.583 348 A HA 0.499 4.813 4.320 -0.009 0.000 0.292 348 A C -0.554 176.922 177.584 -0.181 0.000 1.045 348 A CA -0.033 51.747 52.037 -0.429 0.000 0.672 348 A CB 0.670 18.892 19.000 -1.297 0.000 1.283 348 A HN 0.190 nan 8.150 nan 0.000 0.419 349 T N -1.635 112.858 114.554 -0.102 0.000 2.942 349 T HA 0.596 4.940 4.350 -0.009 0.000 0.289 349 T C 1.271 175.671 174.700 -0.499 0.000 1.044 349 T CA 0.280 62.309 62.100 -0.119 0.000 1.023 349 T CB 1.333 70.218 68.868 0.028 0.000 1.123 349 T HN 1.800 nan 8.240 nan 0.000 0.512 350 S N -0.147 114.911 115.700 -1.071 0.000 2.442 350 S HA -0.148 4.317 4.470 -0.009 0.000 0.236 350 S C 1.374 175.520 174.600 -0.757 0.000 1.007 350 S CA 0.603 57.906 58.200 -1.494 0.000 0.965 350 S CB -1.105 61.173 63.200 -1.536 0.000 0.773 350 S HN 0.734 nan 8.310 nan 0.000 0.504 351 Y N 1.737 121.825 120.300 -0.352 0.000 2.571 351 Y HA 0.353 4.898 4.550 -0.009 0.000 0.294 351 Y C 2.468 178.234 175.900 -0.224 0.000 1.141 351 Y CA -0.083 57.900 58.100 -0.195 0.000 1.308 351 Y CB -0.711 37.696 38.460 -0.088 0.000 1.002 351 Y HN 0.441 nan 8.280 nan 0.000 0.551 352 A N -0.396 122.226 122.820 -0.329 0.000 2.218 352 A HA 0.305 4.620 4.320 -0.009 0.000 0.209 352 A C 2.314 179.610 177.584 -0.479 0.000 1.168 352 A CA 0.709 52.262 52.037 -0.806 0.000 0.804 352 A CB -0.677 17.732 19.000 -0.985 0.000 0.834 352 A HN 0.311 nan 8.150 nan 0.000 0.482 353 A N 1.352 124.012 122.820 -0.267 0.000 2.024 353 A HA -0.208 4.107 4.320 -0.009 0.000 0.220 353 A C 1.890 179.417 177.584 -0.095 0.000 1.164 353 A CA 1.708 53.667 52.037 -0.130 0.000 0.643 353 A CB -0.509 18.425 19.000 -0.110 0.000 0.806 353 A HN 0.802 nan 8.150 nan 0.000 0.451 354 E N -2.322 117.816 120.200 -0.103 0.000 2.152 354 E HA -0.210 4.134 4.350 -0.009 0.000 0.192 354 E C 1.854 178.451 176.600 -0.006 0.000 0.983 354 E CA 1.367 57.749 56.400 -0.030 0.000 0.818 354 E CB -0.439 29.277 29.700 0.026 0.000 0.758 354 E HN 0.682 nan 8.360 nan 0.000 0.467 355 Y N 1.203 121.340 120.300 -0.273 0.000 2.343 355 Y HA 0.085 4.630 4.550 -0.009 0.000 0.294 355 Y C 0.271 176.087 175.900 -0.139 0.000 1.122 355 Y CA 1.036 58.994 58.100 -0.236 0.000 1.173 355 Y CB 0.746 38.925 38.460 -0.468 0.000 1.077 355 Y HN 0.014 nan 8.280 nan 0.000 0.542 356 D N 0.369 120.749 120.400 -0.033 0.000 2.443 356 D HA 0.214 4.849 4.640 -0.009 0.000 0.281 356 D C -2.162 174.173 176.300 0.058 0.000 1.210 356 D CA -2.353 51.669 54.000 0.036 0.000 0.875 356 D CB 1.004 41.933 40.800 0.215 0.000 1.125 356 D HN 0.040 nan 8.370 nan 0.000 0.503 357 P HA -0.121 nan 4.420 nan 0.000 0.217 357 P C 1.065 178.409 177.300 0.075 0.000 1.151 357 P CA 0.799 63.921 63.100 0.037 0.000 0.828 357 P CB 0.646 32.350 31.700 0.007 0.000 0.788 358 E N 0.142 120.386 120.200 0.073 0.000 2.038 358 E HA -0.188 4.156 4.350 -0.009 0.000 0.195 358 E C 1.687 178.382 176.600 0.158 0.000 1.000 358 E CA 1.477 57.930 56.400 0.088 0.000 0.803 358 E CB -0.529 29.211 29.700 0.067 0.000 0.750 358 E HN 0.301 nan 8.360 nan 0.000 0.448 359 D N -0.483 120.054 120.400 0.227 0.000 2.628 359 D HA 0.116 4.750 4.640 -0.009 0.000 0.258 359 D C 1.815 178.445 176.300 0.551 0.000 1.165 359 D CA 1.379 55.596 54.000 0.360 0.000 0.991 359 D CB -0.234 40.747 40.800 0.303 0.000 1.104 359 D HN 0.026 nan 8.370 nan 0.000 0.438 360 A N 0.338 123.520 122.820 0.602 0.000 1.940 360 A HA 0.002 4.316 4.320 -0.009 0.000 0.219 360 A C 2.285 180.128 177.584 0.432 0.000 1.176 360 A CA 2.191 54.585 52.037 0.595 0.000 0.631 360 A CB -1.408 17.811 19.000 0.366 0.000 0.814 360 A HN 0.375 nan 8.150 nan 0.000 0.446 361 G N 0.457 109.427 108.800 0.282 0.000 2.469 361 G HA2 -0.294 3.661 3.960 -0.009 0.000 0.220 361 G HA3 -0.294 3.661 3.960 -0.009 0.000 0.220 361 G C 1.525 176.590 174.900 0.274 0.000 1.136 361 G CA 1.379 46.606 45.100 0.212 0.000 0.759 361 G HN 0.778 nan 8.290 nan 0.000 0.562 362 K N -2.035 118.476 120.400 0.186 0.000 2.373 362 K HA 0.238 4.553 4.320 -0.009 0.000 0.200 362 K C 1.188 177.649 176.600 -0.231 0.000 1.054 362 K CA -0.398 55.849 56.287 -0.066 0.000 1.065 362 K CB 0.073 32.418 32.500 -0.258 0.000 0.886 362 K HN 0.411 nan 8.250 nan 0.000 0.546 363 W N 2.040 123.481 121.300 0.235 0.000 2.862 363 W HA 0.302 4.957 4.660 -0.008 0.000 0.376 363 W C -0.234 176.586 176.519 0.501 0.000 1.028 363 W CA -1.322 56.179 57.345 0.260 0.000 1.757 363 W CB 0.452 30.065 29.460 0.256 0.000 1.128 363 W HN -0.063 nan 8.180 nan 0.000 0.566 364 F N 1.044 121.321 119.950 0.546 0.000 2.628 364 F HA 0.525 5.047 4.527 -0.009 0.000 0.362 364 F C 0.706 176.700 175.800 0.323 0.000 1.148 364 F CA 0.737 58.874 58.000 0.229 0.000 1.352 364 F CB -0.106 38.882 39.000 -0.020 0.000 1.081 364 F HN -0.014 nan 8.300 nan 0.000 0.605 365 G N 1.519 110.429 108.800 0.183 0.000 2.566 365 G HA2 0.434 4.388 3.960 -0.009 0.000 0.138 365 G HA3 0.434 4.388 3.960 -0.009 0.000 0.138 365 G C -0.286 174.068 174.900 -0.909 0.000 1.133 365 G CA -0.264 44.823 45.100 -0.021 0.000 1.037 365 G HN 1.116 nan 8.290 nan 0.000 0.491 366 G N -0.525 106.982 108.800 -2.155 0.000 2.630 366 G HA2 0.509 4.464 3.960 -0.009 0.000 0.223 366 G HA3 0.509 4.464 3.960 -0.009 0.000 0.223 366 G C 0.306 174.502 174.900 -1.173 0.000 1.434 366 G CA 0.956 44.605 45.100 -2.419 0.000 1.057 366 G HN 1.409 nan 8.290 nan 0.000 0.570 367 S N -0.803 114.433 115.700 -0.773 0.000 2.528 367 S HA 0.425 4.890 4.470 -0.009 0.000 0.277 367 S C 0.988 175.306 174.600 -0.469 0.000 1.297 367 S CA 0.218 57.972 58.200 -0.743 0.000 1.052 367 S CB 1.013 63.864 63.200 -0.582 0.000 0.917 367 S HN 1.039 nan 8.310 nan 0.000 0.492 368 A N 3.602 126.115 122.820 -0.511 0.000 2.348 368 A HA 0.343 4.658 4.320 -0.009 0.000 0.224 368 A C 0.936 178.381 177.584 -0.232 0.000 1.227 368 A CA 0.320 52.176 52.037 -0.301 0.000 0.885 368 A CB -0.035 18.725 19.000 -0.399 0.000 0.933 368 A HN 1.487 nan 8.150 nan 0.000 0.506 369 V N -2.898 116.887 119.914 -0.216 0.000 3.172 369 V HA 0.154 4.269 4.120 -0.009 0.000 0.343 369 V C 0.643 176.810 176.094 0.123 0.000 1.429 369 V CA 0.498 62.793 62.300 -0.009 0.000 1.149 369 V CB -0.533 31.369 31.823 0.132 0.000 1.106 369 V HN 0.352 nan 8.190 nan 0.000 0.526 370 D N 1.889 122.348 120.400 0.098 0.000 2.221 370 D HA -0.248 4.387 4.640 -0.009 0.000 0.204 370 D C 1.466 178.045 176.300 0.464 0.000 0.982 370 D CA 1.778 55.957 54.000 0.298 0.000 0.857 370 D CB -0.491 40.445 40.800 0.226 0.000 0.934 370 D HN 0.641 nan 8.370 nan 0.000 0.475 371 N N 0.149 119.020 118.700 0.285 0.000 2.370 371 N HA -0.081 4.653 4.740 -0.009 0.000 0.198 371 N C 0.537 176.141 175.510 0.157 0.000 1.156 371 N CA 0.178 53.298 53.050 0.117 0.000 0.839 371 N CB 0.022 38.484 38.487 -0.041 0.000 0.989 371 N HN 0.381 nan 8.380 nan 0.000 0.468 372 Q N -0.627 119.389 119.800 0.361 0.000 2.149 372 Q HA 0.372 4.706 4.340 -0.009 0.000 0.221 372 Q C -0.077 176.264 176.000 0.568 0.000 0.807 372 Q CA -0.393 55.692 55.803 0.469 0.000 1.000 372 Q CB 1.290 30.277 28.738 0.415 0.000 1.157 372 Q HN 0.389 nan 8.270 nan 0.000 0.487 373 A N 0.579 123.716 122.820 0.527 0.000 2.327 373 A HA 0.318 4.633 4.320 -0.009 0.000 0.255 373 A C 0.607 178.291 177.584 0.166 0.000 1.099 373 A CA -0.148 52.125 52.037 0.393 0.000 0.801 373 A CB 0.315 19.580 19.000 0.443 0.000 1.062 373 A HN 0.393 nan 8.150 nan 0.000 0.496 374 L N -0.500 120.767 121.223 0.074 0.000 2.700 374 L HA 0.289 4.624 4.340 -0.009 0.000 0.234 374 L C -1.022 175.657 176.870 -0.318 0.000 1.156 374 L CA 0.124 54.847 54.840 -0.196 0.000 0.946 374 L CB -0.330 41.568 42.059 -0.268 0.000 1.216 374 L HN 0.524 nan 8.230 nan 0.000 0.493 375 F N -0.314 119.576 119.950 -0.100 0.000 2.577 375 F HA 0.313 4.834 4.527 -0.009 0.000 0.318 375 F C 0.354 176.107 175.800 -0.078 0.000 1.065 375 F CA -1.636 56.349 58.000 -0.025 0.000 0.929 375 F CB 1.242 40.365 39.000 0.204 0.000 1.237 375 F HN -0.062 nan 8.300 nan 0.000 0.468 376 D N 0.202 120.643 120.400 0.068 0.000 2.433 376 D HA 0.085 4.719 4.640 -0.009 0.000 0.255 376 D C 0.765 177.184 176.300 0.198 0.000 1.226 376 D CA -0.265 53.725 54.000 -0.016 0.000 1.015 376 D CB 0.269 41.020 40.800 -0.082 0.000 1.091 376 D HN 0.254 nan 8.370 nan 0.000 0.527 377 F N -0.851 119.231 119.950 0.221 0.000 2.449 377 F HA -0.027 4.495 4.527 -0.009 0.000 0.299 377 F C 1.832 177.692 175.800 0.100 0.000 1.092 377 F CA 0.745 58.847 58.000 0.171 0.000 1.446 377 F CB -0.645 38.446 39.000 0.150 0.000 1.084 377 F HN 0.245 nan 8.300 nan 0.000 0.567 378 K N -0.607 119.932 120.400 0.232 0.000 2.373 378 K HA 0.329 4.644 4.320 -0.009 0.000 0.202 378 K C 1.447 178.100 176.600 0.089 0.000 1.025 378 K CA 0.717 57.074 56.287 0.115 0.000 1.115 378 K CB 0.393 32.921 32.500 0.047 0.000 0.858 378 K HN 0.265 nan 8.250 nan 0.000 0.525 379 G N 2.237 111.113 108.800 0.127 0.000 2.141 379 G HA2 -0.277 3.678 3.960 -0.009 0.000 0.231 379 G HA3 -0.277 3.678 3.960 -0.009 0.000 0.231 379 G C -0.169 175.047 174.900 0.527 0.000 0.984 379 G CA -0.196 45.001 45.100 0.161 0.000 0.660 379 G HN 0.267 nan 8.290 nan 0.000 0.525 380 R N 1.392 122.090 120.500 0.331 0.000 2.349 380 R HA 0.482 4.817 4.340 -0.009 0.000 0.299 380 R C -2.228 174.151 176.300 0.131 0.000 1.027 380 R CA -1.759 54.482 56.100 0.235 0.000 0.958 380 R CB 1.292 31.604 30.300 0.020 0.000 1.047 380 R HN 0.143 nan 8.270 nan 0.000 0.468 381 P HA -0.012 nan 4.420 nan 0.000 0.268 381 P C -0.563 176.476 177.300 -0.435 0.000 1.204 381 P CA 0.215 62.949 63.100 -0.610 0.000 0.768 381 P CB 0.729 32.094 31.700 -0.559 0.000 0.842 382 L N 5.434 126.343 121.223 -0.523 0.000 2.439 382 L HA 0.234 4.569 4.340 -0.009 0.000 0.259 382 L C -1.039 175.568 176.870 -0.438 0.000 1.129 382 L CA -2.080 52.503 54.840 -0.428 0.000 0.803 382 L CB 0.269 42.025 42.059 -0.506 0.000 1.161 382 L HN 0.194 nan 8.230 nan 0.000 0.462 383 P HA -0.160 nan 4.420 nan 0.000 0.218 383 P C 1.448 178.532 177.300 -0.361 0.000 1.148 383 P CA 1.210 64.078 63.100 -0.386 0.000 0.822 383 P CB 0.150 31.746 31.700 -0.174 0.000 0.784 384 S N -0.898 114.642 115.700 -0.266 0.000 2.500 384 S HA -0.135 4.330 4.470 -0.009 0.000 0.239 384 S C 1.767 176.202 174.600 -0.274 0.000 0.989 384 S CA 0.648 58.724 58.200 -0.206 0.000 0.951 384 S CB -1.405 61.702 63.200 -0.155 0.000 0.759 384 S HN 0.032 nan 8.310 nan 0.000 0.523 385 L N 2.055 123.069 121.223 -0.348 0.000 2.191 385 L HA -0.000 4.334 4.340 -0.009 0.000 0.212 385 L C 1.994 178.785 176.870 -0.131 0.000 1.103 385 L CA 1.649 56.327 54.840 -0.270 0.000 0.769 385 L CB -0.902 40.944 42.059 -0.355 0.000 0.908 385 L HN 0.424 nan 8.230 nan 0.000 0.438 386 H N -2.366 116.551 119.070 -0.255 0.000 2.561 386 H HA -0.077 4.474 4.556 -0.009 0.000 0.278 386 H C 2.264 177.326 175.328 -0.443 0.000 1.014 386 H CA 0.502 56.300 56.048 -0.417 0.000 1.211 386 H CB 0.269 29.717 29.762 -0.523 0.000 1.365 386 H HN 0.299 nan 8.280 nan 0.000 0.594 387 V N 0.567 120.354 119.914 -0.212 0.000 2.469 387 V HA -0.280 3.835 4.120 -0.009 0.000 0.251 387 V C 1.640 177.585 176.094 -0.249 0.000 1.064 387 V CA 1.646 63.807 62.300 -0.232 0.000 1.066 387 V CB -0.576 31.046 31.823 -0.335 0.000 0.667 387 V HN 0.298 nan 8.190 nan 0.000 0.461 388 F N 0.412 120.330 119.950 -0.053 0.000 2.216 388 F HA -0.150 4.371 4.527 -0.010 0.000 0.300 388 F C 2.530 178.295 175.800 -0.057 0.000 1.085 388 F CA 1.934 59.915 58.000 -0.032 0.000 1.326 388 F CB -0.623 38.359 39.000 -0.029 0.000 1.027 388 F HN 0.253 nan 8.300 nan 0.000 0.497 389 Q N -1.584 118.218 119.800 0.005 0.000 2.123 389 Q HA -0.114 4.220 4.340 -0.009 0.000 0.196 389 Q C 1.864 177.865 176.000 0.002 0.000 0.958 389 Q CA 0.936 56.698 55.803 -0.069 0.000 0.841 389 Q CB -0.322 28.268 28.738 -0.247 0.000 0.915 389 Q HN 0.369 nan 8.270 nan 0.000 0.455 390 Y N 0.365 120.646 120.300 -0.031 0.000 2.509 390 Y HA -0.120 4.425 4.550 -0.009 0.000 0.293 390 Y C 2.327 178.172 175.900 -0.092 0.000 1.133 390 Y CA 0.379 58.435 58.100 -0.072 0.000 1.283 390 Y CB -0.821 37.582 38.460 -0.095 0.000 1.001 390 Y HN 0.046 nan 8.280 nan 0.000 0.555 391 V N -2.468 117.484 119.914 0.063 0.000 2.759 391 V HA -0.171 3.943 4.120 -0.009 0.000 0.256 391 V C 1.639 177.715 176.094 -0.030 0.000 1.080 391 V CA 1.972 64.260 62.300 -0.020 0.000 1.101 391 V CB -0.329 31.461 31.823 -0.055 0.000 0.698 391 V HN 0.195 nan 8.190 nan 0.000 0.477 392 D N 1.558 121.963 120.400 0.008 0.000 2.137 392 D HA -0.082 4.553 4.640 -0.009 0.000 0.202 392 D C 2.363 178.662 176.300 -0.002 0.000 0.970 392 D CA 2.310 56.310 54.000 -0.000 0.000 0.837 392 D CB -0.005 40.809 40.800 0.023 0.000 0.981 392 D HN 0.758 nan 8.370 nan 0.000 0.475 393 T N -2.956 111.609 114.554 0.019 0.000 2.978 393 T HA 0.432 4.777 4.350 -0.009 0.000 0.248 393 T C 1.095 175.773 174.700 -0.038 0.000 1.018 393 T CA 0.528 62.628 62.100 0.001 0.000 1.026 393 T CB 1.307 70.189 68.868 0.023 0.000 1.032 393 T HN 0.310 nan 8.240 nan 0.000 0.485 394 G N 1.561 110.329 108.800 -0.054 0.000 2.707 394 G HA2 0.045 4.000 3.960 -0.009 0.000 0.686 394 G HA3 0.045 4.000 3.960 -0.009 0.000 0.686 394 G C -0.344 174.396 174.900 -0.267 0.000 1.315 394 G CA -0.636 44.370 45.100 -0.157 0.000 0.832 394 G HN 0.852 nan 8.290 nan 0.000 0.573 395 T N 0.859 115.164 114.554 -0.414 0.000 2.926 395 T HA 0.472 4.817 4.350 -0.009 0.000 0.307 395 T C -0.699 173.843 174.700 -0.264 0.000 1.059 395 T CA -0.062 61.718 62.100 -0.534 0.000 1.122 395 T CB 1.197 69.846 68.868 -0.364 0.000 0.972 395 T HN 0.464 nan 8.240 nan 0.000 0.545 396 P HA 0.198 nan 4.420 nan 0.000 0.216 396 P C 0.293 177.559 177.300 -0.056 0.000 1.153 396 P CA 1.528 64.564 63.100 -0.108 0.000 0.848 396 P CB -0.017 31.635 31.700 -0.081 0.000 0.787 397 F N 0.000 119.922 119.950 -0.046 0.000 2.286 397 F HA 0.000 4.522 4.527 -0.009 0.000 0.279 397 F CA 0.000 nan 58.000 nan 0.000 1.383 397 F CB 0.000 nan 39.000 nan 0.000 1.145 397 F HN 0.000 nan 8.300 nan 0.000 0.574